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 3lgg_1_B DATA FIRST_RESID 3 DATA SEQUENCE SIDETRAHLL LKEKMMRLGG RLVLNTKEEL ANERLMTLKI AEMKEAMRTL DATA SEQUENCE IFPPSMHFFQ AKHLIERSQV FNILRMMPKG AALHLHDIGI VTMDWLVRNV DATA SEQUENCE TYRPHCHIcF TPRGIMQFRF AHPTPRPSEK cSKWILLEDY RKRVQNVTEF DATA SEQUENCE DDSLLRNFTL VTQHPEVIYT NQNVVWSKFE TIFFTISGLI HYAPVFRDYV DATA SEQUENCE FRSMQEFYED NVLYMEIRAR LLPVYELSGE HHDEEWSVKT YQEVAQKFVE DATA SEQUENCE THPEFIGIKI IYSDHRSKDV AVIAESIRMA MGLRIKFPTV VAGFDLVGHE DATA SEQUENCE DTGHSLHDYK EALMIPAKDG VKLPYFFHAG ETDWQGTSID RNILDALMLN DATA SEQUENCE TTRIGHGFAL SKHPAVRTYS WKKDIPIEVC PISNQVLKLV SDLRNHPVAT DATA SEQUENCE LMATGHPMVI SSDDPAMFGA KGLSYDFYEV FMGIGGMKAD LRTLKQLAMN DATA SEQUENCE SIKYSTLLES EKNTFMEIWK KRWDKFIADV AT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.600 174.600 -0.001 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 4 I N 2.538 123.109 120.570 0.002 0.000 2.315 4 I HA -0.108 4.053 4.170 -0.016 0.000 0.248 4 I C 1.727 177.851 176.117 0.011 0.000 1.117 4 I CA 1.880 63.183 61.300 0.005 0.000 1.404 4 I CB -0.474 37.529 38.000 0.004 0.000 1.071 4 I HN 0.377 nan 8.210 nan 0.000 0.419 5 D N 0.861 121.267 120.400 0.010 0.000 2.158 5 D HA -0.210 4.421 4.640 -0.016 0.000 0.197 5 D C 2.076 178.389 176.300 0.022 0.000 0.995 5 D CA 1.251 55.259 54.000 0.014 0.000 0.846 5 D CB -0.061 40.745 40.800 0.010 0.000 0.941 5 D HN 0.388 nan 8.370 nan 0.000 0.456 6 E N -0.547 119.665 120.200 0.020 0.000 2.107 6 E HA -0.085 4.256 4.350 -0.016 0.000 0.191 6 E C 1.963 178.594 176.600 0.052 0.000 0.982 6 E CA 1.108 57.525 56.400 0.028 0.000 0.809 6 E CB 0.089 29.793 29.700 0.008 0.000 0.756 6 E HN 0.224 nan 8.360 nan 0.000 0.459 7 T N 0.826 115.402 114.554 0.038 0.000 2.746 7 T HA -0.175 4.166 4.350 -0.016 0.000 0.267 7 T C 1.816 176.568 174.700 0.087 0.000 1.039 7 T CA 1.089 63.226 62.100 0.060 0.000 1.142 7 T CB -0.142 68.745 68.868 0.030 0.000 0.866 7 T HN 0.112 nan 8.240 nan 0.000 0.444 8 R N 1.017 121.548 120.500 0.052 0.000 2.073 8 R HA -0.053 4.278 4.340 -0.016 0.000 0.234 8 R C 2.623 178.948 176.300 0.042 0.000 1.134 8 R CA 1.523 57.646 56.100 0.038 0.000 0.952 8 R CB -0.493 29.820 30.300 0.022 0.000 0.850 8 R HN 0.386 nan 8.270 nan 0.000 0.433 9 A N -0.214 122.637 122.820 0.051 0.000 1.969 9 A HA -0.212 4.099 4.320 -0.016 0.000 0.218 9 A C 1.920 179.542 177.584 0.062 0.000 1.169 9 A CA 1.768 53.833 52.037 0.047 0.000 0.635 9 A CB -0.745 18.283 19.000 0.046 0.000 0.810 9 A HN 0.626 nan 8.150 nan 0.000 0.445 10 H N -0.141 118.930 119.070 0.001 0.000 2.357 10 H HA 0.027 4.574 4.556 -0.015 0.000 0.301 10 H C 1.702 177.030 175.328 0.001 0.000 1.082 10 H CA 1.890 57.939 56.048 0.002 0.000 1.342 10 H CB -0.243 29.520 29.762 0.001 0.000 1.389 10 H HN 0.359 nan 8.280 nan 0.000 0.511 11 L N -0.308 120.893 121.223 -0.036 0.000 2.046 11 L HA -0.154 4.177 4.340 -0.016 0.000 0.208 11 L C 2.492 179.307 176.870 -0.091 0.000 1.077 11 L CA 0.961 55.752 54.840 -0.082 0.000 0.747 11 L CB -0.362 41.696 42.059 -0.002 0.000 0.896 11 L HN 0.312 nan 8.230 nan 0.000 0.432 12 L N -0.828 120.363 121.223 -0.053 0.000 2.056 12 L HA -0.227 4.104 4.340 -0.016 0.000 0.207 12 L C 2.524 179.359 176.870 -0.058 0.000 1.078 12 L CA 0.870 55.684 54.840 -0.043 0.000 0.749 12 L CB -0.367 41.680 42.059 -0.020 0.000 0.901 12 L HN 0.253 nan 8.230 nan 0.000 0.433 13 L N -0.084 121.094 121.223 -0.076 0.000 2.093 13 L HA -0.197 4.134 4.340 -0.016 0.000 0.208 13 L C 2.585 179.388 176.870 -0.112 0.000 1.085 13 L CA 1.672 56.467 54.840 -0.076 0.000 0.755 13 L CB -0.469 41.556 42.059 -0.057 0.000 0.904 13 L HN 0.095 nan 8.230 nan 0.000 0.435 14 K N -0.317 119.961 120.400 -0.204 0.000 2.032 14 K HA -0.234 4.076 4.320 -0.016 0.000 0.209 14 K C 2.002 178.544 176.600 -0.096 0.000 1.048 14 K CA 2.050 58.225 56.287 -0.187 0.000 0.927 14 K CB -0.088 32.251 32.500 -0.269 0.000 0.712 14 K HN 0.474 nan 8.250 nan 0.000 0.441 15 E N 0.246 120.397 120.200 -0.082 0.000 2.150 15 E HA -0.171 4.170 4.350 -0.016 0.000 0.193 15 E C 1.992 178.574 176.600 -0.029 0.000 0.985 15 E CA 0.893 57.263 56.400 -0.049 0.000 0.814 15 E CB 0.106 29.779 29.700 -0.044 0.000 0.752 15 E HN 0.210 nan 8.360 nan 0.000 0.466 16 K N 0.196 120.578 120.400 -0.029 0.000 2.097 16 K HA -0.149 4.162 4.320 -0.016 0.000 0.206 16 K C 1.930 178.531 176.600 0.001 0.000 1.049 16 K CA 1.058 57.339 56.287 -0.009 0.000 0.933 16 K CB 0.140 32.635 32.500 -0.007 0.000 0.717 16 K HN 0.060 nan 8.250 nan 0.000 0.442 17 M N 0.496 120.090 119.600 -0.011 0.000 2.236 17 M HA -0.071 4.400 4.480 -0.016 0.000 0.266 17 M C 2.124 178.432 176.300 0.012 0.000 1.070 17 M CA 1.341 56.642 55.300 0.002 0.000 1.137 17 M CB -0.553 32.042 32.600 -0.009 0.000 1.378 17 M HN 0.310 nan 8.290 nan 0.000 0.426 18 M N 0.082 119.682 119.600 0.001 0.000 2.541 18 M HA 0.130 4.601 4.480 -0.016 0.000 0.252 18 M C 0.893 177.207 176.300 0.024 0.000 1.125 18 M CA 0.119 55.426 55.300 0.013 0.000 1.091 18 M CB -0.324 32.271 32.600 -0.008 0.000 1.420 18 M HN 0.013 nan 8.290 nan 0.000 0.486 19 R N 1.719 122.231 120.500 0.020 0.000 2.707 19 R HA 0.374 4.704 4.340 -0.016 0.000 0.270 19 R C -0.336 175.994 176.300 0.050 0.000 1.083 19 R CA -0.695 55.423 56.100 0.030 0.000 1.182 19 R CB 0.547 30.860 30.300 0.021 0.000 1.084 19 R HN 0.376 nan 8.270 nan 0.000 0.528 20 L N 2.207 123.465 121.223 0.059 0.000 2.584 20 L HA 0.086 4.417 4.340 -0.016 0.000 0.272 20 L C 1.102 178.015 176.870 0.072 0.000 1.195 20 L CA 1.884 56.766 54.840 0.070 0.000 0.920 20 L CB 0.314 42.415 42.059 0.071 0.000 1.173 20 L HN 1.084 nan 8.230 nan 0.000 0.489 21 G N 2.773 111.611 108.800 0.063 0.000 2.179 21 G HA2 -0.313 3.638 3.960 -0.016 0.000 0.260 21 G HA3 -0.313 3.638 3.960 -0.016 0.000 0.260 21 G C 0.901 175.837 174.900 0.061 0.000 0.977 21 G CA 0.445 45.580 45.100 0.058 0.000 0.641 21 G HN 1.132 nan 8.290 nan 0.000 0.533 22 G N -0.289 108.545 108.800 0.057 0.000 2.501 22 G HA2 -0.028 3.923 3.960 -0.016 0.000 0.220 22 G HA3 -0.028 3.923 3.960 -0.016 0.000 0.220 22 G C 1.493 176.419 174.900 0.044 0.000 1.114 22 G CA 1.241 46.371 45.100 0.050 0.000 0.757 22 G HN 0.587 nan 8.290 nan 0.000 0.559 23 R N -0.819 119.705 120.500 0.041 0.000 2.397 23 R HA 0.298 4.629 4.340 -0.016 0.000 0.241 23 R C 0.209 176.528 176.300 0.032 0.000 0.914 23 R CA -0.401 55.719 56.100 0.034 0.000 1.071 23 R CB 0.213 30.532 30.300 0.032 0.000 1.116 23 R HN 0.254 nan 8.270 nan 0.000 0.524 24 L N 2.080 123.324 121.223 0.036 0.000 2.499 24 L HA 0.051 4.382 4.340 -0.016 0.000 0.273 24 L C 0.124 177.024 176.870 0.050 0.000 1.195 24 L CA 0.004 54.865 54.840 0.035 0.000 0.882 24 L CB 0.744 42.825 42.059 0.038 0.000 1.133 24 L HN -0.165 nan 8.230 nan 0.000 0.483 25 V N 5.134 125.076 119.914 0.046 0.000 2.432 25 V HA 0.155 4.266 4.120 -0.016 0.000 0.271 25 V C 0.324 176.462 176.094 0.074 0.000 1.046 25 V CA -0.494 61.838 62.300 0.053 0.000 0.945 25 V CB 1.367 33.214 31.823 0.040 0.000 0.992 25 V HN 0.350 nan 8.190 nan 0.000 0.471 26 L N 5.620 126.893 121.223 0.085 0.000 2.334 26 L HA 0.424 4.755 4.340 -0.016 0.000 0.277 26 L C 0.419 177.339 176.870 0.084 0.000 1.075 26 L CA 0.038 54.943 54.840 0.108 0.000 0.804 26 L CB 1.402 43.530 42.059 0.114 0.000 1.174 26 L HN 0.888 nan 8.230 nan 0.000 0.438 27 N N -0.518 118.237 118.700 0.091 0.000 2.413 27 N HA 0.123 4.854 4.740 -0.016 0.000 0.266 27 N C 0.937 176.475 175.510 0.047 0.000 1.238 27 N CA 0.162 53.250 53.050 0.063 0.000 0.972 27 N CB 0.111 38.635 38.487 0.063 0.000 1.210 27 N HN 0.644 nan 8.380 nan 0.000 0.547 28 T N -2.467 112.104 114.554 0.028 0.000 2.915 28 T HA -0.129 4.212 4.350 -0.016 0.000 0.269 28 T C 1.484 176.186 174.700 0.002 0.000 1.071 28 T CA 1.240 63.350 62.100 0.016 0.000 1.132 28 T CB -0.276 68.598 68.868 0.008 0.000 0.878 28 T HN 0.499 nan 8.240 nan 0.000 0.479 29 K N 0.961 121.359 120.400 -0.004 0.000 2.025 29 K HA -0.002 4.309 4.320 -0.016 0.000 0.207 29 K C 2.438 179.012 176.600 -0.043 0.000 1.049 29 K CA 1.573 57.840 56.287 -0.033 0.000 0.933 29 K CB -0.164 32.311 32.500 -0.041 0.000 0.714 29 K HN 0.561 nan 8.250 nan 0.000 0.438 30 E N 0.006 120.208 120.200 0.002 0.000 2.106 30 E HA -0.153 4.188 4.350 -0.016 0.000 0.192 30 E C 1.861 178.481 176.600 0.033 0.000 0.984 30 E CA 0.839 57.257 56.400 0.029 0.000 0.806 30 E CB 0.055 29.845 29.700 0.150 0.000 0.750 30 E HN 0.255 nan 8.360 nan 0.000 0.458 31 E N 0.709 120.932 120.200 0.038 0.000 2.118 31 E HA -0.190 4.151 4.350 -0.016 0.000 0.195 31 E C 2.087 178.693 176.600 0.010 0.000 0.992 31 E CA 0.618 57.039 56.400 0.035 0.000 0.804 31 E CB -0.123 29.596 29.700 0.032 0.000 0.741 31 E HN 0.226 nan 8.360 nan 0.000 0.458 32 L N 0.544 121.759 121.223 -0.014 0.000 2.056 32 L HA -0.078 4.253 4.340 -0.016 0.000 0.207 32 L C 2.276 179.113 176.870 -0.056 0.000 1.078 32 L CA 1.607 56.427 54.840 -0.033 0.000 0.749 32 L CB -1.066 40.966 42.059 -0.045 0.000 0.901 32 L HN -0.010 nan 8.230 nan 0.000 0.433 33 A N -0.161 122.604 122.820 -0.091 0.000 1.902 33 A HA -0.269 4.042 4.320 -0.016 0.000 0.217 33 A C 2.117 179.657 177.584 -0.074 0.000 1.181 33 A CA 1.829 53.779 52.037 -0.146 0.000 0.623 33 A CB -0.860 17.983 19.000 -0.262 0.000 0.818 33 A HN 0.633 nan 8.150 nan 0.000 0.443 34 N N -0.488 118.206 118.700 -0.009 0.000 2.120 34 N HA -0.212 4.518 4.740 -0.016 0.000 0.188 34 N C 1.865 177.406 175.510 0.051 0.000 1.024 34 N CA 1.577 54.659 53.050 0.054 0.000 0.852 34 N CB -0.202 38.340 38.487 0.090 0.000 1.003 34 N HN 0.683 nan 8.380 nan 0.000 0.424 35 E N 0.493 120.709 120.200 0.026 0.000 2.077 35 E HA -0.169 4.172 4.350 -0.016 0.000 0.193 35 E C 2.070 178.681 176.600 0.018 0.000 0.989 35 E CA 0.939 57.352 56.400 0.023 0.000 0.800 35 E CB 0.134 29.840 29.700 0.010 0.000 0.746 35 E HN 0.413 nan 8.360 nan 0.000 0.452 36 R N 0.008 120.506 120.500 -0.004 0.000 2.073 36 R HA -0.100 4.230 4.340 -0.016 0.000 0.229 36 R C 2.574 178.882 176.300 0.015 0.000 1.120 36 R CA 0.792 56.886 56.100 -0.009 0.000 0.967 36 R CB -0.435 29.838 30.300 -0.045 0.000 0.862 36 R HN 0.174 nan 8.270 nan 0.000 0.436 37 L N 0.934 122.169 121.223 0.020 0.000 1.989 37 L HA -0.186 4.145 4.340 -0.016 0.000 0.211 37 L C 2.177 179.131 176.870 0.140 0.000 1.071 37 L CA 1.862 56.750 54.840 0.081 0.000 0.749 37 L CB -0.331 41.782 42.059 0.090 0.000 0.890 37 L HN 0.110 nan 8.230 nan 0.000 0.431 38 M N -1.116 118.561 119.600 0.129 0.000 2.159 38 M HA -0.162 4.308 4.480 -0.016 0.000 0.263 38 M C 2.223 178.570 176.300 0.079 0.000 1.063 38 M CA 1.974 57.344 55.300 0.117 0.000 1.110 38 M CB -1.751 30.905 32.600 0.093 0.000 1.374 38 M HN 0.318 nan 8.290 nan 0.000 0.411 39 T N 1.585 116.176 114.554 0.061 0.000 2.684 39 T HA -0.129 4.212 4.350 -0.016 0.000 0.267 39 T C 2.036 176.771 174.700 0.058 0.000 1.036 39 T CA 1.262 63.390 62.100 0.046 0.000 1.148 39 T CB -0.364 68.523 68.868 0.032 0.000 0.863 39 T HN 0.319 nan 8.240 nan 0.000 0.436 40 L N 0.551 121.818 121.223 0.074 0.000 2.093 40 L HA -0.068 4.263 4.340 -0.016 0.000 0.208 40 L C 2.638 179.580 176.870 0.119 0.000 1.085 40 L CA 1.288 56.183 54.840 0.092 0.000 0.755 40 L CB -0.447 41.671 42.059 0.097 0.000 0.904 40 L HN 0.213 nan 8.230 nan 0.000 0.435 41 K N 1.006 121.487 120.400 0.135 0.000 1.985 41 K HA -0.178 4.132 4.320 -0.016 0.000 0.210 41 K C 2.146 178.789 176.600 0.071 0.000 1.047 41 K CA 1.529 57.893 56.287 0.128 0.000 0.932 41 K CB -0.151 32.422 32.500 0.121 0.000 0.716 41 K HN 0.117 nan 8.250 nan 0.000 0.439 42 I N 1.309 121.906 120.570 0.045 0.000 2.151 42 I HA -0.323 3.838 4.170 -0.016 0.000 0.243 42 I C 2.522 178.655 176.117 0.027 0.000 1.080 42 I CA 1.444 62.756 61.300 0.019 0.000 1.339 42 I CB -0.406 37.602 38.000 0.013 0.000 1.039 42 I HN 0.339 nan 8.210 nan 0.000 0.409 43 A N -0.045 122.801 122.820 0.042 0.000 1.917 43 A HA -0.295 4.016 4.320 -0.016 0.000 0.219 43 A C 2.275 179.895 177.584 0.060 0.000 1.182 43 A CA 2.132 54.196 52.037 0.045 0.000 0.633 43 A CB -0.691 18.338 19.000 0.049 0.000 0.819 43 A HN 0.484 nan 8.150 nan 0.000 0.448 44 E N -1.105 119.148 120.200 0.088 0.000 2.106 44 E HA -0.125 4.216 4.350 -0.016 0.000 0.192 44 E C 2.111 178.784 176.600 0.123 0.000 0.984 44 E CA 1.163 57.638 56.400 0.125 0.000 0.806 44 E CB -0.151 29.655 29.700 0.178 0.000 0.750 44 E HN 0.668 nan 8.360 nan 0.000 0.458 45 M N 0.026 119.672 119.600 0.077 0.000 2.200 45 M HA -0.138 4.332 4.480 -0.016 0.000 0.265 45 M C 2.102 178.372 176.300 -0.051 0.000 1.066 45 M CA 1.030 56.324 55.300 -0.011 0.000 1.127 45 M CB 0.037 32.594 32.600 -0.071 0.000 1.379 45 M HN -0.136 nan 8.290 nan 0.000 0.420 46 K N 0.653 121.041 120.400 -0.020 0.000 2.044 46 K HA -0.218 4.093 4.320 -0.016 0.000 0.210 46 K C 1.756 178.353 176.600 -0.005 0.000 1.049 46 K CA 1.669 57.945 56.287 -0.019 0.000 0.927 46 K CB -0.396 32.102 32.500 -0.003 0.000 0.713 46 K HN 0.156 nan 8.250 nan 0.000 0.443 47 E N -0.002 120.212 120.200 0.023 0.000 2.110 47 E HA -0.098 4.243 4.350 -0.016 0.000 0.193 47 E C 1.647 178.274 176.600 0.046 0.000 0.988 47 E CA 1.543 57.967 56.400 0.039 0.000 0.804 47 E CB -0.299 29.436 29.700 0.058 0.000 0.745 47 E HN 0.278 nan 8.360 nan 0.000 0.458 48 A N -0.034 122.821 122.820 0.059 0.000 1.969 48 A HA -0.090 4.221 4.320 -0.016 0.000 0.218 48 A C 2.213 179.786 177.584 -0.017 0.000 1.169 48 A CA 1.484 53.567 52.037 0.078 0.000 0.635 48 A CB -0.465 18.655 19.000 0.200 0.000 0.810 48 A HN 0.345 nan 8.150 nan 0.000 0.445 49 M N -1.317 118.237 119.600 -0.077 0.000 2.229 49 M HA -0.095 4.376 4.480 -0.016 0.000 0.264 49 M C 2.307 178.588 176.300 -0.032 0.000 1.063 49 M CA 1.593 56.843 55.300 -0.082 0.000 1.114 49 M CB -0.187 32.354 32.600 -0.098 0.000 1.387 49 M HN 0.489 nan 8.290 nan 0.000 0.420 50 R N 0.137 120.630 120.500 -0.011 0.000 2.057 50 R HA -0.118 4.212 4.340 -0.016 0.000 0.229 50 R C 2.173 178.482 176.300 0.015 0.000 1.136 50 R CA 2.067 58.168 56.100 0.003 0.000 0.952 50 R CB -0.249 30.056 30.300 0.010 0.000 0.848 50 R HN 0.433 nan 8.270 nan 0.000 0.430 51 T N -1.966 112.605 114.554 0.028 0.000 3.057 51 T HA 0.164 4.505 4.350 -0.016 0.000 0.254 51 T C 1.293 176.022 174.700 0.048 0.000 1.094 51 T CA 0.513 62.637 62.100 0.039 0.000 1.088 51 T CB 0.058 68.956 68.868 0.050 0.000 0.934 51 T HN 0.387 nan 8.240 nan 0.000 0.497 52 L N -0.799 120.455 121.223 0.051 0.000 4.696 52 L HA -0.130 4.201 4.340 -0.016 0.000 0.425 52 L C -0.124 176.816 176.870 0.117 0.000 1.115 52 L CA 0.188 55.070 54.840 0.071 0.000 0.996 52 L CB -1.870 40.221 42.059 0.053 0.000 2.077 52 L HN 0.434 nan 8.230 nan 0.000 0.792 53 I N 0.903 121.545 120.570 0.119 0.000 2.260 53 I HA 0.130 4.291 4.170 -0.016 0.000 0.297 53 I C -0.058 176.191 176.117 0.220 0.000 1.143 53 I CA 0.264 61.643 61.300 0.131 0.000 1.271 53 I CB 0.130 38.182 38.000 0.087 0.000 1.461 53 I HN 0.033 nan 8.210 nan 0.000 0.530 54 F N 9.118 129.094 119.950 0.043 0.000 2.500 54 F HA 0.487 4.997 4.527 -0.029 0.000 0.349 54 F C -2.092 173.758 175.800 0.084 0.000 1.127 54 F CA -2.811 55.226 58.000 0.062 0.000 0.998 54 F CB 1.474 40.502 39.000 0.047 0.000 1.237 54 F HN 0.171 nan 8.300 nan 0.000 0.439 55 P HA -0.123 nan 4.420 nan 0.000 0.215 55 P C -1.560 175.611 177.300 -0.214 0.000 1.157 55 P CA 1.866 64.855 63.100 -0.186 0.000 0.874 55 P CB -0.627 31.021 31.700 -0.086 0.000 0.790 56 P HA -0.136 nan 4.420 nan 0.000 0.219 56 P C 1.534 178.772 177.300 -0.103 0.000 1.146 56 P CA 1.814 64.767 63.100 -0.245 0.000 0.808 56 P CB -0.658 30.825 31.700 -0.362 0.000 0.779 57 S N -2.704 112.956 115.700 -0.066 0.000 2.496 57 S HA 0.081 4.542 4.470 -0.016 0.000 0.224 57 S C 0.930 175.567 174.600 0.061 0.000 0.996 57 S CA 0.240 58.496 58.200 0.093 0.000 0.927 57 S CB -0.786 62.565 63.200 0.252 0.000 0.774 57 S HN 0.015 nan 8.310 nan 0.000 0.524 58 M N 1.435 121.055 119.600 0.033 0.000 2.471 58 M HA 0.342 4.812 4.480 -0.016 0.000 0.309 58 M C 0.395 176.730 176.300 0.057 0.000 1.186 58 M CA -0.734 54.600 55.300 0.057 0.000 1.008 58 M CB 0.414 33.044 32.600 0.050 0.000 1.551 58 M HN 0.136 nan 8.290 nan 0.000 0.477 59 H N 1.022 120.086 119.070 -0.011 0.000 2.886 59 H HA -0.034 4.517 4.556 -0.009 0.000 0.329 59 H C 0.218 175.527 175.328 -0.031 0.000 1.044 59 H CA 0.567 56.581 56.048 -0.056 0.000 1.456 59 H CB 0.590 30.302 29.762 -0.084 0.000 1.464 59 H HN 0.669 nan 8.280 nan 0.000 0.573 60 F N 5.562 125.430 119.950 -0.136 0.000 2.192 60 F HA -0.265 4.251 4.527 -0.018 0.000 0.301 60 F C 1.271 177.215 175.800 0.239 0.000 1.079 60 F CA 1.125 59.118 58.000 -0.011 0.000 1.303 60 F CB -0.304 38.620 39.000 -0.126 0.000 1.024 60 F HN 0.428 nan 8.300 nan 0.000 0.494 61 F N 0.410 120.485 119.950 0.210 0.000 2.126 61 F HA -0.205 4.320 4.527 -0.003 0.000 0.299 61 F C 2.443 178.164 175.800 -0.130 0.000 1.096 61 F CA 1.370 59.337 58.000 -0.055 0.000 1.255 61 F CB -1.554 37.428 39.000 -0.030 0.000 0.997 61 F HN 0.063 nan 8.300 nan 0.000 0.479 62 Q N -0.536 119.349 119.800 0.141 0.000 2.269 62 Q HA 0.186 4.516 4.340 -0.016 0.000 0.201 62 Q C 2.205 178.224 176.000 0.032 0.000 0.946 62 Q CA 1.110 56.966 55.803 0.089 0.000 0.877 62 Q CB -0.486 28.294 28.738 0.070 0.000 0.963 62 Q HN 0.311 nan 8.270 nan 0.000 0.472 63 A N 0.210 122.984 122.820 -0.077 0.000 2.132 63 A HA -0.038 4.273 4.320 -0.016 0.000 0.213 63 A C 1.855 179.241 177.584 -0.329 0.000 1.154 63 A CA 0.645 52.571 52.037 -0.185 0.000 0.753 63 A CB -0.207 18.748 19.000 -0.075 0.000 0.826 63 A HN 0.210 nan 8.150 nan 0.000 0.469 64 K N 0.488 120.629 120.400 -0.432 0.000 2.032 64 K HA -0.292 4.019 4.320 -0.016 0.000 0.209 64 K C 1.920 178.359 176.600 -0.268 0.000 1.048 64 K CA 2.192 58.178 56.287 -0.502 0.000 0.927 64 K CB -0.439 31.621 32.500 -0.733 0.000 0.712 64 K HN 0.840 nan 8.250 nan 0.000 0.441 65 H N -0.419 118.530 119.070 -0.202 0.000 2.421 65 H HA -0.069 4.478 4.556 -0.015 0.000 0.298 65 H C 1.942 177.199 175.328 -0.119 0.000 1.087 65 H CA 1.520 57.491 56.048 -0.128 0.000 1.330 65 H CB -0.359 29.349 29.762 -0.091 0.000 1.388 65 H HN 0.167 nan 8.280 nan 0.000 0.526 66 L N 0.064 120.871 121.223 -0.692 0.000 2.109 66 L HA -0.030 4.301 4.340 -0.016 0.000 0.207 66 L C 2.441 179.120 176.870 -0.317 0.000 1.086 66 L CA 0.867 55.440 54.840 -0.445 0.000 0.760 66 L CB -0.269 41.534 42.059 -0.427 0.000 0.910 66 L HN 0.312 nan 8.230 nan 0.000 0.437 67 I N -0.118 120.196 120.570 -0.426 0.000 2.286 67 I HA -0.264 3.896 4.170 -0.016 0.000 0.248 67 I C 2.265 177.971 176.117 -0.685 0.000 1.115 67 I CA 1.315 62.211 61.300 -0.674 0.000 1.392 67 I CB -0.256 37.258 38.000 -0.809 0.000 1.065 67 I HN 0.284 nan 8.210 nan 0.000 0.418 68 E N 0.529 120.432 120.200 -0.495 0.000 2.268 68 E HA -0.158 4.182 4.350 -0.016 0.000 0.195 68 E C 1.928 178.518 176.600 -0.016 0.000 0.995 68 E CA 0.638 56.881 56.400 -0.262 0.000 0.836 68 E CB 0.046 29.696 29.700 -0.083 0.000 0.763 68 E HN 0.386 nan 8.360 nan 0.000 0.491 69 R N 0.258 120.730 120.500 -0.046 0.000 2.310 69 R HA 0.108 4.439 4.340 -0.016 0.000 0.202 69 R C 0.452 176.785 176.300 0.056 0.000 0.933 69 R CA -0.092 56.022 56.100 0.023 0.000 1.054 69 R CB 0.521 30.828 30.300 0.012 0.000 0.985 69 R HN -0.129 nan 8.270 nan 0.000 0.489 70 S N 0.322 116.063 115.700 0.069 0.000 2.475 70 S HA 0.061 4.522 4.470 -0.016 0.000 0.281 70 S C 1.087 175.811 174.600 0.207 0.000 1.198 70 S CA -0.762 57.526 58.200 0.147 0.000 1.063 70 S CB 1.150 64.452 63.200 0.171 0.000 0.972 70 S HN 0.119 nan 8.310 nan 0.000 0.486 71 Q N 3.488 123.390 119.800 0.170 0.000 2.170 71 Q HA -0.065 4.266 4.340 -0.016 0.000 0.203 71 Q C 2.125 178.228 176.000 0.172 0.000 0.976 71 Q CA 1.046 56.934 55.803 0.140 0.000 0.858 71 Q CB -0.559 28.242 28.738 0.105 0.000 0.907 71 Q HN 0.691 nan 8.270 nan 0.000 0.433 72 V N 0.807 120.876 119.914 0.258 0.000 2.307 72 V HA -0.224 3.887 4.120 -0.016 0.000 0.245 72 V C 2.033 178.332 176.094 0.341 0.000 1.045 72 V CA 1.694 64.185 62.300 0.319 0.000 1.024 72 V CB -0.748 31.333 31.823 0.431 0.000 0.651 72 V HN 0.197 nan 8.190 nan 0.000 0.449 73 F N 1.984 122.085 119.950 0.251 0.000 2.091 73 F HA -0.273 4.244 4.527 -0.016 0.000 0.299 73 F C 2.271 178.085 175.800 0.023 0.000 1.103 73 F CA 2.283 60.353 58.000 0.117 0.000 1.228 73 F CB -0.664 38.279 39.000 -0.095 0.000 0.984 73 F HN 0.248 nan 8.300 nan 0.000 0.477 74 N N 0.594 119.295 118.700 0.001 0.000 2.036 74 N HA -0.251 4.480 4.740 -0.016 0.000 0.195 74 N C 1.871 177.302 175.510 -0.131 0.000 1.037 74 N CA 2.493 55.476 53.050 -0.111 0.000 0.855 74 N CB -0.475 38.024 38.487 0.021 0.000 1.033 74 N HN 0.465 nan 8.380 nan 0.000 0.423 75 I N 0.053 120.607 120.570 -0.026 0.000 2.286 75 I HA -0.253 3.908 4.170 -0.016 0.000 0.248 75 I C 1.847 177.981 176.117 0.028 0.000 1.115 75 I CA 0.838 62.158 61.300 0.034 0.000 1.392 75 I CB -0.186 37.846 38.000 0.053 0.000 1.065 75 I HN 0.241 nan 8.210 nan 0.000 0.418 76 L N -0.294 120.871 121.223 -0.096 0.000 2.141 76 L HA -0.133 4.197 4.340 -0.016 0.000 0.209 76 L C 2.668 179.319 176.870 -0.365 0.000 1.094 76 L CA 0.642 55.359 54.840 -0.205 0.000 0.763 76 L CB -0.605 41.399 42.059 -0.091 0.000 0.908 76 L HN 0.180 nan 8.230 nan 0.000 0.437 77 R N 0.163 120.368 120.500 -0.491 0.000 2.091 77 R HA -0.121 4.209 4.340 -0.016 0.000 0.238 77 R C 2.121 178.241 176.300 -0.301 0.000 1.136 77 R CA 1.553 57.363 56.100 -0.483 0.000 0.959 77 R CB -0.602 29.369 30.300 -0.548 0.000 0.856 77 R HN 0.401 nan 8.270 nan 0.000 0.437 78 M N -0.335 119.149 119.600 -0.193 0.000 2.394 78 M HA -0.015 4.455 4.480 -0.016 0.000 0.264 78 M C 1.238 177.389 176.300 -0.248 0.000 1.073 78 M CA 0.610 55.859 55.300 -0.085 0.000 1.111 78 M CB -0.008 32.670 32.600 0.130 0.000 1.401 78 M HN 0.052 nan 8.290 nan 0.000 0.448 79 M N 3.134 122.404 119.600 -0.550 0.000 2.219 79 M HA 0.130 4.601 4.480 -0.016 0.000 0.353 79 M C -2.059 173.893 176.300 -0.579 0.000 1.304 79 M CA -1.720 52.909 55.300 -1.118 0.000 1.115 79 M CB 0.644 32.637 32.600 -1.013 0.000 1.664 79 M HN -0.223 nan 8.290 nan 0.000 0.459 80 P HA 0.099 nan 4.420 nan 0.000 0.269 80 P C -1.070 176.306 177.300 0.126 0.000 1.263 80 P CA 0.241 63.289 63.100 -0.087 0.000 0.813 80 P CB 0.122 31.762 31.700 -0.099 0.000 0.868 81 K N 2.217 122.598 120.400 -0.031 0.000 2.393 81 K HA 0.186 4.497 4.320 -0.016 0.000 0.193 81 K C 1.435 178.046 176.600 0.020 0.000 1.026 81 K CA 0.510 56.697 56.287 -0.166 0.000 1.064 81 K CB 0.059 32.245 32.500 -0.523 0.000 0.833 81 K HN 0.680 nan 8.250 nan 0.000 0.521 82 G N 1.341 110.218 108.800 0.129 0.000 2.833 82 G HA2 -0.270 3.681 3.960 -0.016 0.000 0.260 82 G HA3 -0.270 3.681 3.960 -0.016 0.000 0.260 82 G C -0.554 174.487 174.900 0.236 0.000 1.412 82 G CA -0.265 44.836 45.100 0.002 0.000 0.986 82 G HN 0.435 nan 8.290 nan 0.000 0.556 83 A N -0.162 122.763 122.820 0.176 0.000 2.374 83 A HA 0.999 5.310 4.320 -0.016 0.000 0.317 83 A C 0.133 177.836 177.584 0.197 0.000 1.094 83 A CA 0.830 53.037 52.037 0.282 0.000 0.765 83 A CB 1.658 20.911 19.000 0.422 0.000 1.268 83 A HN 2.424 nan 8.150 nan 0.000 0.438 84 A N 1.449 124.348 122.820 0.132 0.000 2.260 84 A HA 0.569 4.880 4.320 -0.016 0.000 0.312 84 A C 0.038 177.598 177.584 -0.041 0.000 1.321 84 A CA -0.261 51.841 52.037 0.108 0.000 0.928 84 A CB -0.068 19.006 19.000 0.123 0.000 1.158 84 A HN 0.754 nan 8.150 nan 0.000 0.542 85 L N 1.031 122.266 121.223 0.019 0.000 2.556 85 L HA 0.212 4.543 4.340 -0.016 0.000 0.226 85 L C 0.635 177.469 176.870 -0.060 0.000 1.089 85 L CA 1.112 55.929 54.840 -0.037 0.000 0.864 85 L CB -0.696 41.389 42.059 0.044 0.000 1.067 85 L HN 0.834 nan 8.230 nan 0.000 0.477 86 H N 0.060 119.073 119.070 -0.095 0.000 2.786 86 H HA 0.675 5.225 4.556 -0.010 0.000 0.284 86 H C -1.208 174.065 175.328 -0.091 0.000 1.104 86 H CA -0.263 55.709 56.048 -0.128 0.000 1.339 86 H CB 0.345 30.028 29.762 -0.132 0.000 1.427 86 H HN -0.082 nan 8.280 nan 0.000 0.497 87 L N 3.559 124.634 121.223 -0.246 0.000 2.465 87 L HA 0.401 4.732 4.340 -0.016 0.000 0.257 87 L C -0.734 175.937 176.870 -0.332 0.000 0.988 87 L CA -1.020 53.743 54.840 -0.128 0.000 0.827 87 L CB 2.545 44.515 42.059 -0.149 0.000 1.397 87 L HN 0.620 nan 8.230 nan 0.000 0.410 88 H N 0.462 119.586 119.070 0.090 0.000 2.492 88 H HA 0.140 4.686 4.556 -0.017 0.000 0.345 88 H C -0.318 175.080 175.328 0.117 0.000 1.136 88 H CA -0.617 55.485 56.048 0.090 0.000 1.202 88 H CB 2.333 32.194 29.762 0.165 0.000 1.524 88 H HN 0.741 nan 8.280 nan 0.000 0.506 89 D N 2.007 122.532 120.400 0.209 0.000 2.157 89 D HA -0.224 4.406 4.640 -0.016 0.000 0.191 89 D C 1.414 177.868 176.300 0.257 0.000 1.004 89 D CA 1.615 55.750 54.000 0.224 0.000 0.854 89 D CB -0.273 40.687 40.800 0.267 0.000 0.936 89 D HN 0.683 nan 8.370 nan 0.000 0.446 90 I N -4.500 116.230 120.570 0.266 0.000 3.816 90 I HA 0.604 4.765 4.170 -0.016 0.000 0.334 90 I C 1.053 177.331 176.117 0.269 0.000 1.551 90 I CA -0.380 61.023 61.300 0.171 0.000 1.153 90 I CB 0.721 38.749 38.000 0.048 0.000 1.197 90 I HN 0.019 nan 8.210 nan 0.000 0.439 91 G N 1.876 110.873 108.800 0.329 0.000 3.735 91 G HA2 0.324 4.274 3.960 -0.016 0.000 0.283 91 G HA3 0.324 4.274 3.960 -0.016 0.000 0.283 91 G C 0.896 175.919 174.900 0.205 0.000 1.007 91 G CA -0.029 45.196 45.100 0.207 0.000 0.821 91 G HN 0.581 nan 8.290 nan 0.000 0.505 92 I N -2.669 118.061 120.570 0.267 0.000 4.081 92 I HA 0.455 4.616 4.170 -0.016 0.000 0.333 92 I C -0.763 175.423 176.117 0.114 0.000 1.413 92 I CA -0.230 61.210 61.300 0.233 0.000 1.110 92 I CB 0.941 39.047 38.000 0.177 0.000 1.082 92 I HN -0.234 nan 8.210 nan 0.000 0.402 93 V N 1.323 121.246 119.914 0.015 0.000 2.531 93 V HA 0.281 4.391 4.120 -0.016 0.000 0.301 93 V C 0.326 176.443 176.094 0.038 0.000 1.034 93 V CA -0.455 61.760 62.300 -0.141 0.000 0.865 93 V CB 1.751 33.217 31.823 -0.594 0.000 0.995 93 V HN 0.227 nan 8.190 nan 0.000 0.424 94 T N 6.521 121.100 114.554 0.041 0.000 2.849 94 T HA -0.014 4.327 4.350 -0.016 0.000 0.289 94 T C 1.455 176.272 174.700 0.194 0.000 1.010 94 T CA 0.105 62.269 62.100 0.105 0.000 1.161 94 T CB 0.200 69.123 68.868 0.092 0.000 0.989 94 T HN 0.482 nan 8.240 nan 0.000 0.523 95 M N 2.031 121.745 119.600 0.190 0.000 2.374 95 M HA -0.073 4.398 4.480 -0.016 0.000 0.264 95 M C 1.914 178.360 176.300 0.245 0.000 1.067 95 M CA 1.037 56.489 55.300 0.254 0.000 1.103 95 M CB -1.185 31.567 32.600 0.254 0.000 1.402 95 M HN 0.655 nan 8.290 nan 0.000 0.444 96 D N -0.322 120.190 120.400 0.186 0.000 2.154 96 D HA -0.267 4.364 4.640 -0.016 0.000 0.190 96 D C 1.687 178.111 176.300 0.207 0.000 1.003 96 D CA 2.055 56.149 54.000 0.157 0.000 0.849 96 D CB -0.190 40.694 40.800 0.140 0.000 0.942 96 D HN 0.520 nan 8.370 nan 0.000 0.446 97 W N 0.579 121.924 121.300 0.075 0.000 2.374 97 W HA -0.045 4.605 4.660 -0.016 0.000 0.288 97 W C 1.771 178.362 176.519 0.120 0.000 1.218 97 W CA 0.810 58.204 57.345 0.081 0.000 1.245 97 W CB -0.201 29.289 29.460 0.051 0.000 1.126 97 W HN 0.031 nan 8.180 nan 0.000 0.545 98 L N -0.340 121.007 121.223 0.207 0.000 2.046 98 L HA -0.230 4.101 4.340 -0.016 0.000 0.208 98 L C 2.152 179.023 176.870 0.002 0.000 1.077 98 L CA 1.435 56.301 54.840 0.044 0.000 0.747 98 L CB -1.001 41.209 42.059 0.251 0.000 0.896 98 L HN -0.088 nan 8.230 nan 0.000 0.432 99 V N -0.756 119.200 119.914 0.071 0.000 2.273 99 V HA -0.161 3.949 4.120 -0.016 0.000 0.242 99 V C 2.571 178.714 176.094 0.081 0.000 1.035 99 V CA 1.315 63.617 62.300 0.002 0.000 1.013 99 V CB -0.567 31.196 31.823 -0.100 0.000 0.652 99 V HN 0.371 nan 8.190 nan 0.000 0.452 100 R N 0.217 120.764 120.500 0.079 0.000 2.092 100 R HA -0.100 4.231 4.340 -0.016 0.000 0.231 100 R C 2.099 178.431 176.300 0.054 0.000 1.119 100 R CA 1.394 57.553 56.100 0.100 0.000 0.970 100 R CB -0.590 29.729 30.300 0.032 0.000 0.864 100 R HN 0.554 nan 8.270 nan 0.000 0.440 101 N N 0.111 118.741 118.700 -0.117 0.000 2.414 101 N HA -0.054 4.677 4.740 -0.016 0.000 0.189 101 N C 1.790 177.182 175.510 -0.196 0.000 1.039 101 N CA 0.750 53.657 53.050 -0.239 0.000 0.889 101 N CB 0.122 38.251 38.487 -0.597 0.000 1.085 101 N HN -0.120 nan 8.380 nan 0.000 0.442 102 V N 1.459 121.141 119.914 -0.387 0.000 2.358 102 V HA -0.126 3.985 4.120 -0.016 0.000 0.246 102 V C 2.045 178.192 176.094 0.088 0.000 1.047 102 V CA 2.048 64.232 62.300 -0.193 0.000 1.035 102 V CB -0.947 30.686 31.823 -0.316 0.000 0.658 102 V HN 0.432 nan 8.190 nan 0.000 0.452 103 T N -1.487 113.073 114.554 0.010 0.000 3.051 103 T HA -0.129 4.212 4.350 -0.016 0.000 0.269 103 T C 1.468 176.118 174.700 -0.083 0.000 1.127 103 T CA 1.070 63.142 62.100 -0.046 0.000 1.107 103 T CB -0.356 68.439 68.868 -0.121 0.000 0.898 103 T HN 0.510 nan 8.240 nan 0.000 0.517 104 Y N 1.111 121.428 120.300 0.029 0.000 2.466 104 Y HA 0.284 4.824 4.550 -0.016 0.000 0.272 104 Y C 1.214 177.149 175.900 0.058 0.000 1.169 104 Y CA -0.574 57.548 58.100 0.037 0.000 1.285 104 Y CB 0.070 38.538 38.460 0.013 0.000 1.078 104 Y HN -0.006 nan 8.280 nan 0.000 0.523 105 R N 1.637 122.274 120.500 0.229 0.000 2.490 105 R HA 0.175 4.506 4.340 -0.016 0.000 0.278 105 R C -2.420 174.024 176.300 0.240 0.000 1.069 105 R CA -1.915 54.326 56.100 0.235 0.000 1.080 105 R CB -0.260 30.197 30.300 0.262 0.000 1.030 105 R HN -0.079 nan 8.270 nan 0.000 0.491 106 P HA -0.123 nan 4.420 nan 0.000 0.265 106 P C -0.611 176.698 177.300 0.015 0.000 1.187 106 P CA 0.636 63.660 63.100 -0.126 0.000 0.766 106 P CB 0.336 31.844 31.700 -0.321 0.000 0.820 107 H N -2.932 116.233 119.070 0.158 0.000 3.257 107 H HA -0.150 4.396 4.556 -0.016 0.000 0.222 107 H C 0.268 175.593 175.328 -0.005 0.000 1.143 107 H CA 0.094 56.234 56.048 0.154 0.000 1.152 107 H CB -2.105 27.821 29.762 0.273 0.000 1.188 107 H HN 0.460 nan 8.280 nan 0.000 0.315 108 C N 3.122 122.317 119.300 -0.174 0.000 2.627 108 C HA 0.331 4.782 4.460 -0.016 0.000 0.404 108 C C 0.853 175.623 174.990 -0.367 0.000 1.340 108 C CA 0.161 58.810 59.018 -0.616 0.000 1.758 108 C CB -0.971 26.449 27.740 -0.533 0.000 2.501 108 C HN 0.348 nan 8.230 nan 0.000 0.588 109 H N 3.521 122.469 119.070 -0.205 0.000 2.529 109 H HA 0.670 5.217 4.556 -0.016 0.000 0.348 109 H C -0.138 175.257 175.328 0.112 0.000 1.152 109 H CA -0.390 55.666 56.048 0.014 0.000 1.202 109 H CB 1.377 31.154 29.762 0.025 0.000 1.562 109 H HN 0.721 nan 8.280 nan 0.000 0.515 110 I N 1.231 121.877 120.570 0.126 0.000 2.693 110 I HA 0.545 4.706 4.170 -0.016 0.000 0.303 110 I C -0.877 175.020 176.117 -0.367 0.000 1.025 110 I CA -0.536 60.564 61.300 -0.333 0.000 1.086 110 I CB 1.003 38.668 38.000 -0.559 0.000 1.268 110 I HN 0.712 nan 8.210 nan 0.000 0.440 111 c N 5.152 123.248 118.600 -0.841 0.000 3.332 111 c HA 0.657 5.218 4.570 -0.016 0.000 0.329 111 c C -1.924 171.546 174.090 -1.033 0.000 1.434 111 c CA -0.669 55.108 56.329 -0.920 0.000 1.314 111 c CB 1.670 43.229 42.510 -1.586 0.000 1.664 111 c HN 0.643 nan 8.230 nan 0.000 0.457 112 F N 2.205 121.941 119.950 -0.357 0.000 2.562 112 F HA 0.436 4.953 4.527 -0.016 0.000 0.319 112 F C 0.816 176.512 175.800 -0.174 0.000 1.154 112 F CA -0.297 57.582 58.000 -0.203 0.000 0.931 112 F CB 1.943 40.866 39.000 -0.128 0.000 1.198 112 F HN 0.644 nan 8.300 nan 0.000 0.444 113 T N 2.334 116.914 114.554 0.043 0.000 2.855 113 T HA 0.018 4.359 4.350 -0.016 0.000 0.322 113 T C -1.639 173.077 174.700 0.025 0.000 1.088 113 T CA -0.975 61.134 62.100 0.015 0.000 1.104 113 T CB 0.267 69.149 68.868 0.022 0.000 0.996 113 T HN 0.325 nan 8.240 nan 0.000 0.549 114 P HA -0.185 nan 4.420 nan 0.000 0.219 114 P C 1.374 178.676 177.300 0.004 0.000 1.153 114 P CA 1.341 64.441 63.100 -0.001 0.000 0.865 114 P CB 0.077 31.774 31.700 -0.006 0.000 0.788 115 R N -2.322 118.183 120.500 0.007 0.000 2.275 115 R HA 0.150 4.481 4.340 -0.016 0.000 0.199 115 R C 1.320 177.637 176.300 0.029 0.000 0.989 115 R CA 0.847 56.952 56.100 0.008 0.000 1.016 115 R CB -0.252 30.044 30.300 -0.007 0.000 0.918 115 R HN 0.252 nan 8.270 nan 0.000 0.473 116 G N 0.874 109.714 108.800 0.067 0.000 2.144 116 G HA2 -0.221 3.729 3.960 -0.016 0.000 0.218 116 G HA3 -0.221 3.729 3.960 -0.016 0.000 0.218 116 G C 0.119 175.164 174.900 0.241 0.000 0.988 116 G CA -0.400 44.769 45.100 0.114 0.000 0.659 116 G HN 0.181 nan 8.290 nan 0.000 0.522 117 I N 1.472 122.150 120.570 0.180 0.000 2.471 117 I HA 0.301 4.461 4.170 -0.016 0.000 0.286 117 I C 1.270 177.505 176.117 0.198 0.000 1.079 117 I CA -0.329 61.084 61.300 0.189 0.000 1.398 117 I CB 1.071 39.115 38.000 0.073 0.000 1.403 117 I HN 0.312 nan 8.210 nan 0.000 0.530 118 M N 6.596 126.292 119.600 0.160 0.000 2.250 118 M HA 0.098 4.569 4.480 -0.016 0.000 0.325 118 M C -0.242 175.988 176.300 -0.117 0.000 1.084 118 M CA 0.881 56.046 55.300 -0.224 0.000 1.161 118 M CB 0.467 33.032 32.600 -0.057 0.000 1.481 118 M HN 0.714 nan 8.290 nan 0.000 0.449 119 Q N 2.802 122.323 119.800 -0.466 0.000 2.545 119 Q HA 0.402 4.732 4.340 -0.016 0.000 0.273 119 Q C -2.276 173.468 176.000 -0.427 0.000 0.975 119 Q CA -0.729 54.921 55.803 -0.254 0.000 0.876 119 Q CB 1.308 29.977 28.738 -0.116 0.000 1.472 119 Q HN 0.691 nan 8.270 nan 0.000 0.389 120 F N 0.816 120.810 119.950 0.072 0.000 2.588 120 F HA 0.746 5.263 4.527 -0.016 0.000 0.314 120 F C -0.200 175.695 175.800 0.158 0.000 1.069 120 F CA -0.761 57.332 58.000 0.154 0.000 0.931 120 F CB 2.586 41.596 39.000 0.016 0.000 1.260 120 F HN 0.580 nan 8.300 nan 0.000 0.465 121 R N 1.683 122.290 120.500 0.178 0.000 2.536 121 R HA 0.440 4.771 4.340 -0.016 0.000 0.269 121 R C -2.178 174.029 176.300 -0.156 0.000 1.113 121 R CA -0.611 55.429 56.100 -0.100 0.000 0.948 121 R CB 1.198 31.102 30.300 -0.659 0.000 1.237 121 R HN 0.553 nan 8.270 nan 0.000 0.441 122 F N 3.032 122.994 119.950 0.021 0.000 2.424 122 F HA 0.670 5.187 4.527 -0.016 0.000 0.356 122 F C 0.577 176.283 175.800 -0.157 0.000 1.110 122 F CA 0.306 58.204 58.000 -0.171 0.000 1.161 122 F CB 1.925 40.416 39.000 -0.849 0.000 1.115 122 F HN 0.635 nan 8.300 nan 0.000 0.507 123 A N 3.055 125.913 122.820 0.063 0.000 2.612 123 A HA 0.679 4.990 4.320 -0.016 0.000 0.293 123 A C -2.030 175.575 177.584 0.035 0.000 1.075 123 A CA -0.622 51.374 52.037 -0.068 0.000 0.680 123 A CB 1.491 20.287 19.000 -0.340 0.000 1.279 123 A HN 0.814 nan 8.150 nan 0.000 0.411 124 H N 1.142 120.129 119.070 -0.138 0.000 3.083 124 H HA 0.620 5.167 4.556 -0.016 0.000 0.339 124 H C -2.453 172.819 175.328 -0.094 0.000 1.020 124 H CA -0.949 55.034 56.048 -0.109 0.000 1.360 124 H CB 1.640 31.232 29.762 -0.282 0.000 1.811 124 H HN 0.715 nan 8.280 nan 0.000 0.493 125 P HA 0.212 nan 4.420 nan 0.000 0.312 125 P C -0.456 176.692 177.300 -0.253 0.000 1.308 125 P CA -0.684 62.194 63.100 -0.370 0.000 0.743 125 P CB 0.386 31.927 31.700 -0.266 0.000 1.364 126 T N 2.220 116.666 114.554 -0.179 0.000 2.800 126 T HA 0.085 4.426 4.350 -0.016 0.000 0.283 126 T C -1.983 172.529 174.700 -0.313 0.000 0.999 126 T CA -0.049 61.892 62.100 -0.265 0.000 1.176 126 T CB -1.077 67.811 68.868 0.033 0.000 0.973 126 T HN 0.345 nan 8.240 nan 0.000 0.519 127 P HA 0.048 nan 4.420 nan 0.000 0.269 127 P C 0.119 177.342 177.300 -0.128 0.000 1.211 127 P CA -0.103 62.730 63.100 -0.446 0.000 0.781 127 P CB 0.470 31.579 31.700 -0.984 0.000 0.877 128 R N 2.407 122.872 120.500 -0.058 0.000 2.340 128 R HA 0.267 4.598 4.340 -0.016 0.000 0.300 128 R C -2.077 174.306 176.300 0.138 0.000 1.069 128 R CA -1.615 54.506 56.100 0.035 0.000 0.984 128 R CB -0.536 29.767 30.300 0.004 0.000 1.003 128 R HN 0.375 nan 8.270 nan 0.000 0.459 129 P HA -0.084 nan 4.420 nan 0.000 0.258 129 P C -0.367 176.995 177.300 0.103 0.000 1.187 129 P CA 0.483 63.667 63.100 0.140 0.000 0.767 129 P CB 0.575 32.320 31.700 0.076 0.000 0.770 130 S N 1.704 117.478 115.700 0.124 0.000 2.786 130 S HA 0.376 4.837 4.470 -0.016 0.000 0.307 130 S C 0.236 174.868 174.600 0.053 0.000 1.121 130 S CA -0.843 57.410 58.200 0.089 0.000 0.975 130 S CB 1.083 64.356 63.200 0.121 0.000 1.220 130 S HN 0.317 nan 8.310 nan 0.000 0.550 131 E N 0.645 120.872 120.200 0.045 0.000 2.452 131 E HA 0.268 4.609 4.350 -0.016 0.000 0.293 131 E C -0.281 176.338 176.600 0.032 0.000 1.535 131 E CA -0.177 56.240 56.400 0.029 0.000 1.816 131 E CB -0.009 29.706 29.700 0.025 0.000 1.494 131 E HN 0.346 nan 8.360 nan 0.000 0.464 132 K N -0.316 120.100 120.400 0.027 0.000 2.524 132 K HA 0.077 4.388 4.320 -0.016 0.000 0.181 132 K C -1.074 175.501 176.600 -0.041 0.000 1.665 132 K CA -0.007 56.297 56.287 0.027 0.000 1.037 132 K CB 0.826 33.378 32.500 0.086 0.000 1.476 132 K HN 0.210 nan 8.250 nan 0.000 0.583 133 c N 1.857 120.406 118.600 -0.085 0.000 3.080 133 c HA 0.210 4.771 4.570 -0.016 0.000 0.388 133 c C 1.672 175.655 174.090 -0.178 0.000 1.079 133 c CA 0.000 56.173 56.329 -0.260 0.000 1.289 133 c CB -0.013 42.156 42.510 -0.569 0.000 1.702 133 c HN 0.512 nan 8.230 nan 0.000 0.516 134 S N 2.986 118.610 115.700 -0.127 0.000 2.402 134 S HA 0.078 4.539 4.470 -0.016 0.000 0.229 134 S C 0.578 175.149 174.600 -0.049 0.000 1.021 134 S CA 1.048 59.213 58.200 -0.059 0.000 0.974 134 S CB 0.025 63.206 63.200 -0.033 0.000 0.800 134 S HN 0.738 nan 8.310 nan 0.000 0.484 135 K N -0.054 120.282 120.400 -0.106 0.000 2.543 135 K HA 0.305 4.616 4.320 -0.016 0.000 0.255 135 K C -2.192 174.334 176.600 -0.123 0.000 0.934 135 K CA -0.340 55.924 56.287 -0.039 0.000 0.810 135 K CB 1.646 34.163 32.500 0.027 0.000 1.315 135 K HN 0.327 nan 8.250 nan 0.000 0.433 136 W N 3.594 124.904 121.300 0.017 0.000 2.376 136 W HA 0.553 5.203 4.660 -0.016 0.000 0.322 136 W C 0.322 176.904 176.519 0.105 0.000 1.160 136 W CA -0.470 56.890 57.345 0.025 0.000 1.218 136 W CB 0.793 30.229 29.460 -0.040 0.000 1.205 136 W HN 0.292 nan 8.180 nan 0.000 0.559 137 I N 3.893 124.693 120.570 0.383 0.000 2.512 137 I HA 0.147 4.307 4.170 -0.016 0.000 0.287 137 I C -0.724 175.499 176.117 0.177 0.000 1.069 137 I CA -1.163 60.302 61.300 0.275 0.000 1.056 137 I CB 1.384 39.547 38.000 0.272 0.000 1.229 137 I HN 0.079 nan 8.210 nan 0.000 0.429 138 L N 6.429 127.669 121.223 0.028 0.000 2.513 138 L HA 0.073 4.404 4.340 -0.016 0.000 0.272 138 L C 1.011 177.823 176.870 -0.095 0.000 1.187 138 L CA 0.389 55.062 54.840 -0.279 0.000 0.895 138 L CB 0.451 42.341 42.059 -0.283 0.000 1.147 138 L HN 0.552 nan 8.230 nan 0.000 0.483 139 L N 3.475 124.622 121.223 -0.126 0.000 2.079 139 L HA -0.174 4.157 4.340 -0.016 0.000 0.210 139 L C 2.124 178.968 176.870 -0.044 0.000 1.081 139 L CA 1.619 56.433 54.840 -0.044 0.000 0.752 139 L CB -0.963 41.058 42.059 -0.063 0.000 0.896 139 L HN 0.784 nan 8.230 nan 0.000 0.433 140 E N -0.537 119.619 120.200 -0.073 0.000 2.204 140 E HA -0.211 4.130 4.350 -0.016 0.000 0.195 140 E C 1.578 178.162 176.600 -0.027 0.000 0.990 140 E CA 1.045 57.418 56.400 -0.044 0.000 0.821 140 E CB 0.118 29.795 29.700 -0.038 0.000 0.750 140 E HN 0.505 nan 8.360 nan 0.000 0.477 141 D N -0.171 120.216 120.400 -0.021 0.000 2.120 141 D HA -0.129 4.501 4.640 -0.016 0.000 0.202 141 D C 1.603 177.879 176.300 -0.041 0.000 0.972 141 D CA 0.800 54.787 54.000 -0.022 0.000 0.837 141 D CB -0.387 40.409 40.800 -0.007 0.000 0.989 141 D HN 0.174 nan 8.370 nan 0.000 0.469 142 Y N 1.467 121.679 120.300 -0.146 0.000 2.224 142 Y HA -0.147 4.394 4.550 -0.015 0.000 0.289 142 Y C 2.287 177.973 175.900 -0.357 0.000 1.146 142 Y CA 1.490 59.447 58.100 -0.239 0.000 1.182 142 Y CB 0.201 38.508 38.460 -0.255 0.000 0.983 142 Y HN -0.139 nan 8.280 nan 0.000 0.524 143 R N -0.284 120.146 120.500 -0.116 0.000 2.189 143 R HA -0.105 4.226 4.340 -0.016 0.000 0.218 143 R C 2.027 178.269 176.300 -0.096 0.000 1.074 143 R CA 1.138 57.150 56.100 -0.145 0.000 0.991 143 R CB -0.086 30.189 30.300 -0.042 0.000 0.883 143 R HN 0.306 nan 8.270 nan 0.000 0.457 144 K N 0.176 120.525 120.400 -0.085 0.000 2.103 144 K HA -0.045 4.265 4.320 -0.016 0.000 0.204 144 K C 1.881 178.420 176.600 -0.102 0.000 1.052 144 K CA 0.947 57.193 56.287 -0.068 0.000 0.945 144 K CB 0.109 32.580 32.500 -0.049 0.000 0.722 144 K HN 0.054 nan 8.250 nan 0.000 0.443 145 R N 0.852 121.251 120.500 -0.169 0.000 2.299 145 R HA 0.019 4.350 4.340 -0.016 0.000 0.197 145 R C 0.389 176.569 176.300 -0.200 0.000 0.971 145 R CA 0.176 56.158 56.100 -0.197 0.000 1.030 145 R CB 0.184 30.317 30.300 -0.277 0.000 0.932 145 R HN 0.054 nan 8.270 nan 0.000 0.477 146 V N -1.537 118.259 119.914 -0.197 0.000 2.539 146 V HA 0.196 4.307 4.120 -0.016 0.000 0.292 146 V C 0.871 176.928 176.094 -0.063 0.000 1.045 146 V CA -0.819 61.395 62.300 -0.143 0.000 0.945 146 V CB 2.007 33.731 31.823 -0.165 0.000 0.993 146 V HN -0.073 nan 8.190 nan 0.000 0.464 147 Q N 2.401 122.180 119.800 -0.034 0.000 1.967 147 Q HA -0.047 4.284 4.340 -0.016 0.000 0.202 147 Q C 1.075 177.084 176.000 0.016 0.000 0.985 147 Q CA 2.087 57.884 55.803 -0.009 0.000 0.839 147 Q CB -0.113 28.622 28.738 -0.004 0.000 0.906 147 Q HN 0.909 nan 8.270 nan 0.000 0.423 148 N N -0.107 118.617 118.700 0.039 0.000 2.501 148 N HA 0.052 4.783 4.740 -0.016 0.000 0.245 148 N C 0.105 175.683 175.510 0.113 0.000 0.974 148 N CA -0.057 53.032 53.050 0.065 0.000 0.941 148 N CB 1.453 39.978 38.487 0.062 0.000 1.122 148 N HN 0.086 nan 8.380 nan 0.000 0.507 149 V N 3.416 123.400 119.914 0.116 0.000 2.358 149 V HA -0.176 3.935 4.120 -0.016 0.000 0.246 149 V C 2.020 178.250 176.094 0.227 0.000 1.047 149 V CA 2.769 65.180 62.300 0.185 0.000 1.035 149 V CB -0.635 31.285 31.823 0.162 0.000 0.658 149 V HN 0.874 nan 8.190 nan 0.000 0.452 150 T N -1.869 112.775 114.554 0.149 0.000 2.881 150 T HA -0.202 4.139 4.350 -0.016 0.000 0.270 150 T C 1.718 176.476 174.700 0.095 0.000 1.068 150 T CA 1.620 63.789 62.100 0.115 0.000 1.131 150 T CB -0.346 68.565 68.868 0.072 0.000 0.871 150 T HN 0.545 nan 8.240 nan 0.000 0.479 151 E N 0.913 121.178 120.200 0.108 0.000 2.076 151 E HA 0.008 4.348 4.350 -0.016 0.000 0.190 151 E C 1.683 178.350 176.600 0.112 0.000 0.979 151 E CA 0.595 57.047 56.400 0.088 0.000 0.807 151 E CB -0.741 29.009 29.700 0.083 0.000 0.761 151 E HN 0.530 nan 8.360 nan 0.000 0.454 152 F N 1.278 121.252 119.950 0.040 0.000 2.126 152 F HA -0.160 4.359 4.527 -0.014 0.000 0.299 152 F C 1.508 177.316 175.800 0.013 0.000 1.096 152 F CA 1.993 60.022 58.000 0.048 0.000 1.255 152 F CB -0.288 38.766 39.000 0.090 0.000 0.997 152 F HN 0.007 nan 8.300 nan 0.000 0.479 153 D N 0.397 120.760 120.400 -0.062 0.000 2.097 153 D HA -0.168 4.463 4.640 -0.016 0.000 0.197 153 D C 1.924 178.094 176.300 -0.218 0.000 0.984 153 D CA 1.544 55.439 54.000 -0.174 0.000 0.826 153 D CB -0.574 40.265 40.800 0.064 0.000 0.973 153 D HN 0.318 nan 8.370 nan 0.000 0.460 154 D N -0.082 120.249 120.400 -0.115 0.000 2.178 154 D HA -0.114 4.516 4.640 -0.016 0.000 0.201 154 D C 2.107 178.310 176.300 -0.161 0.000 0.980 154 D CA 1.113 55.046 54.000 -0.113 0.000 0.842 154 D CB -0.222 40.547 40.800 -0.052 0.000 0.948 154 D HN 0.225 nan 8.370 nan 0.000 0.472 155 S N -0.200 115.391 115.700 -0.182 0.000 2.428 155 S HA -0.037 4.423 4.470 -0.016 0.000 0.230 155 S C 2.186 176.622 174.600 -0.273 0.000 1.014 155 S CA 0.318 58.415 58.200 -0.172 0.000 0.957 155 S CB -0.406 62.730 63.200 -0.107 0.000 0.784 155 S HN 0.225 nan 8.310 nan 0.000 0.499 156 L N 0.440 121.388 121.223 -0.459 0.000 2.072 156 L HA 0.125 4.456 4.340 -0.016 0.000 0.205 156 L C 2.691 179.050 176.870 -0.853 0.000 1.079 156 L CA 0.891 55.320 54.840 -0.686 0.000 0.752 156 L CB -0.497 41.088 42.059 -0.790 0.000 0.906 156 L HN 0.313 nan 8.230 nan 0.000 0.436 157 L N -0.139 120.768 121.223 -0.526 0.000 2.083 157 L HA -0.209 4.122 4.340 -0.016 0.000 0.209 157 L C 2.763 179.535 176.870 -0.162 0.000 1.083 157 L CA 1.383 56.033 54.840 -0.317 0.000 0.752 157 L CB -0.206 41.755 42.059 -0.162 0.000 0.899 157 L HN 0.270 nan 8.230 nan 0.000 0.433 158 R N -0.811 119.601 120.500 -0.147 0.000 2.235 158 R HA -0.098 4.233 4.340 -0.016 0.000 0.213 158 R C 1.620 177.922 176.300 0.002 0.000 1.059 158 R CA 0.637 56.698 56.100 -0.065 0.000 0.997 158 R CB -0.170 30.092 30.300 -0.064 0.000 0.884 158 R HN 0.455 nan 8.270 nan 0.000 0.462 159 N N -0.361 118.336 118.700 -0.005 0.000 2.353 159 N HA -0.015 4.716 4.740 -0.016 0.000 0.185 159 N C 0.226 175.973 175.510 0.394 0.000 1.098 159 N CA 0.435 53.579 53.050 0.157 0.000 0.872 159 N CB 0.373 38.953 38.487 0.154 0.000 0.970 159 N HN 0.067 nan 8.380 nan 0.000 0.467 160 F N 0.385 120.342 119.950 0.011 0.000 2.721 160 F HA 0.177 4.694 4.527 -0.017 0.000 0.301 160 F C 1.325 177.108 175.800 -0.029 0.000 1.096 160 F CA 0.101 58.093 58.000 -0.012 0.000 1.308 160 F CB -0.222 38.763 39.000 -0.025 0.000 1.086 160 F HN -0.145 nan 8.300 nan 0.000 0.587 161 T N -3.402 111.255 114.554 0.171 0.000 2.865 161 T HA 0.512 4.852 4.350 -0.016 0.000 0.294 161 T C 0.629 175.400 174.700 0.118 0.000 1.119 161 T CA -0.529 61.631 62.100 0.100 0.000 1.007 161 T CB 1.653 70.555 68.868 0.057 0.000 1.225 161 T HN -0.051 nan 8.240 nan 0.000 0.515 162 L N 0.846 122.169 121.223 0.166 0.000 2.446 162 L HA 0.254 4.585 4.340 -0.016 0.000 0.219 162 L C 0.675 177.540 176.870 -0.008 0.000 1.116 162 L CA -0.145 54.858 54.840 0.272 0.000 0.844 162 L CB 0.126 42.444 42.059 0.431 0.000 0.970 162 L HN 0.507 nan 8.230 nan 0.000 0.457 163 V N 0.624 120.248 119.914 -0.483 0.000 2.584 163 V HA -0.010 4.100 4.120 -0.016 0.000 0.303 163 V C 0.438 176.134 176.094 -0.664 0.000 1.035 163 V CA 0.921 62.469 62.300 -1.252 0.000 1.172 163 V CB 0.251 31.681 31.823 -0.656 0.000 0.896 163 V HN 0.341 nan 8.190 nan 0.000 0.486 164 T N 4.218 118.369 114.554 -0.671 0.000 2.830 164 T HA 0.297 4.638 4.350 -0.016 0.000 0.322 164 T C -0.858 173.761 174.700 -0.135 0.000 1.501 164 T CA -0.684 61.276 62.100 -0.234 0.000 1.036 164 T CB 1.612 70.412 68.868 -0.113 0.000 1.379 164 T HN 0.706 nan 8.240 nan 0.000 0.493 165 Q N 1.121 120.842 119.800 -0.133 0.000 2.394 165 Q HA 0.289 4.620 4.340 -0.016 0.000 0.248 165 Q C -0.357 175.555 176.000 -0.147 0.000 0.992 165 Q CA 0.060 55.736 55.803 -0.212 0.000 0.888 165 Q CB 0.164 28.748 28.738 -0.257 0.000 1.257 165 Q HN 0.930 nan 8.270 nan 0.000 0.462 166 H N -0.612 118.437 119.070 -0.035 0.000 2.592 166 H HA -0.136 4.410 4.556 -0.017 0.000 0.323 166 H C -1.897 173.382 175.328 -0.082 0.000 1.117 166 H CA 0.089 56.108 56.048 -0.049 0.000 1.120 166 H CB -0.894 28.840 29.762 -0.047 0.000 1.561 166 H HN 0.572 nan 8.280 nan 0.000 0.409 167 P HA -0.211 nan 4.420 nan 0.000 0.222 167 P C 1.505 178.836 177.300 0.052 0.000 1.147 167 P CA 1.661 64.755 63.100 -0.009 0.000 0.790 167 P CB 0.326 31.965 31.700 -0.101 0.000 0.780 168 E N 0.552 120.789 120.200 0.063 0.000 2.204 168 E HA -0.083 4.258 4.350 -0.016 0.000 0.194 168 E C 1.706 178.340 176.600 0.056 0.000 0.989 168 E CA 1.163 57.616 56.400 0.088 0.000 0.824 168 E CB -1.291 28.463 29.700 0.090 0.000 0.756 168 E HN 0.134 nan 8.360 nan 0.000 0.477 169 V N 1.320 121.249 119.914 0.025 0.000 2.500 169 V HA -0.104 4.007 4.120 -0.016 0.000 0.243 169 V C 2.533 178.592 176.094 -0.057 0.000 1.039 169 V CA 0.786 63.079 62.300 -0.012 0.000 1.053 169 V CB -0.240 31.564 31.823 -0.032 0.000 0.695 169 V HN 0.144 nan 8.190 nan 0.000 0.463 170 I N -0.346 120.128 120.570 -0.160 0.000 2.202 170 I HA -0.134 4.027 4.170 -0.016 0.000 0.242 170 I C 0.893 176.837 176.117 -0.288 0.000 1.091 170 I CA 1.508 62.605 61.300 -0.338 0.000 1.368 170 I CB -0.987 36.615 38.000 -0.663 0.000 1.058 170 I HN 0.294 nan 8.210 nan 0.000 0.410 171 Y N 1.814 122.167 120.300 0.088 0.000 2.841 171 Y HA 0.235 4.775 4.550 -0.018 0.000 0.329 171 Y C 1.826 177.770 175.900 0.073 0.000 1.062 171 Y CA -0.982 57.170 58.100 0.088 0.000 1.281 171 Y CB -0.279 38.241 38.460 0.099 0.000 1.147 171 Y HN 0.077 nan 8.280 nan 0.000 0.521 172 T N -1.647 113.012 114.554 0.175 0.000 2.867 172 T HA -0.081 4.260 4.350 -0.016 0.000 0.268 172 T C 0.543 175.315 174.700 0.120 0.000 1.057 172 T CA 1.435 63.606 62.100 0.118 0.000 1.136 172 T CB -0.266 68.654 68.868 0.086 0.000 0.874 172 T HN 0.605 nan 8.240 nan 0.000 0.466 173 N N -0.650 118.136 118.700 0.143 0.000 3.157 173 N HA 0.296 5.027 4.740 -0.016 0.000 0.291 173 N C 0.350 175.944 175.510 0.141 0.000 1.515 173 N CA -1.009 52.116 53.050 0.125 0.000 0.807 173 N CB 0.806 39.364 38.487 0.118 0.000 1.672 173 N HN -0.095 nan 8.380 nan 0.000 0.592 174 Q N -1.000 118.883 119.800 0.137 0.000 2.230 174 Q HA 0.075 4.406 4.340 -0.016 0.000 0.202 174 Q C 0.538 176.678 176.000 0.233 0.000 0.963 174 Q CA 1.020 56.924 55.803 0.168 0.000 0.866 174 Q CB -0.189 28.656 28.738 0.178 0.000 0.931 174 Q HN 0.492 nan 8.270 nan 0.000 0.452 175 N N -0.211 118.631 118.700 0.235 0.000 2.171 175 N HA -0.105 4.625 4.740 -0.016 0.000 0.184 175 N C 1.777 177.421 175.510 0.224 0.000 1.021 175 N CA 0.885 54.084 53.050 0.249 0.000 0.854 175 N CB -0.219 38.394 38.487 0.210 0.000 0.994 175 N HN 0.020 nan 8.380 nan 0.000 0.426 176 V N 0.458 120.492 119.914 0.199 0.000 2.295 176 V HA -0.143 3.967 4.120 -0.016 0.000 0.246 176 V C 2.351 178.574 176.094 0.214 0.000 1.049 176 V CA 1.213 63.641 62.300 0.214 0.000 1.024 176 V CB -0.639 31.319 31.823 0.226 0.000 0.648 176 V HN 0.115 nan 8.190 nan 0.000 0.447 177 V N -1.437 118.555 119.914 0.130 0.000 2.407 177 V HA -0.259 3.851 4.120 -0.016 0.000 0.248 177 V C 2.044 178.087 176.094 -0.085 0.000 1.055 177 V CA 2.080 64.297 62.300 -0.139 0.000 1.049 177 V CB -0.373 31.253 31.823 -0.327 0.000 0.662 177 V HN 0.715 nan 8.190 nan 0.000 0.455 178 W N -0.217 121.041 121.300 -0.071 0.000 2.436 178 W HA -0.097 4.548 4.660 -0.024 0.000 0.284 178 W C 3.010 179.606 176.519 0.127 0.000 1.225 178 W CA 1.660 58.992 57.345 -0.021 0.000 1.271 178 W CB -0.352 28.899 29.460 -0.349 0.000 1.114 178 W HN 0.234 nan 8.180 nan 0.000 0.559 179 S N 0.251 116.144 115.700 0.322 0.000 2.356 179 S HA -0.195 4.266 4.470 -0.016 0.000 0.223 179 S C 2.088 176.827 174.600 0.232 0.000 1.032 179 S CA 1.450 59.802 58.200 0.253 0.000 1.005 179 S CB -0.251 63.069 63.200 0.200 0.000 0.867 179 S HN 0.011 nan 8.310 nan 0.000 0.449 180 K N 0.479 121.012 120.400 0.222 0.000 2.057 180 K HA -0.035 4.275 4.320 -0.016 0.000 0.207 180 K C 1.785 178.526 176.600 0.234 0.000 1.049 180 K CA 0.879 57.301 56.287 0.224 0.000 0.931 180 K CB -1.039 31.624 32.500 0.272 0.000 0.714 180 K HN 0.459 nan 8.250 nan 0.000 0.440 181 F N 2.637 122.594 119.950 0.012 0.000 2.027 181 F HA -0.263 4.260 4.527 -0.007 0.000 0.297 181 F C 2.355 178.289 175.800 0.224 0.000 1.129 181 F CA 1.901 59.898 58.000 -0.004 0.000 1.195 181 F CB -0.552 38.301 39.000 -0.245 0.000 0.960 181 F HN 0.077 nan 8.300 nan 0.000 0.485 182 E N -0.733 119.660 120.200 0.321 0.000 2.110 182 E HA -0.156 4.184 4.350 -0.016 0.000 0.193 182 E C 2.176 178.949 176.600 0.289 0.000 0.988 182 E CA 1.918 58.516 56.400 0.330 0.000 0.804 182 E CB -0.433 29.453 29.700 0.310 0.000 0.745 182 E HN 0.380 nan 8.360 nan 0.000 0.458 183 T N 0.394 115.081 114.554 0.221 0.000 2.759 183 T HA -0.139 4.202 4.350 -0.016 0.000 0.269 183 T C 1.809 176.647 174.700 0.230 0.000 1.042 183 T CA 1.227 63.450 62.100 0.205 0.000 1.140 183 T CB -0.228 68.734 68.868 0.157 0.000 0.864 183 T HN 0.153 nan 8.240 nan 0.000 0.455 184 I N 0.184 120.822 120.570 0.113 0.000 2.179 184 I HA -0.160 4.001 4.170 -0.016 0.000 0.242 184 I C 2.016 178.065 176.117 -0.114 0.000 1.088 184 I CA 1.476 62.757 61.300 -0.033 0.000 1.357 184 I CB -0.476 37.421 38.000 -0.172 0.000 1.051 184 I HN 0.160 nan 8.210 nan 0.000 0.409 185 F N 0.340 120.257 119.950 -0.056 0.000 2.091 185 F HA -0.299 4.217 4.527 -0.018 0.000 0.299 185 F C 2.373 178.208 175.800 0.058 0.000 1.103 185 F CA 1.965 59.938 58.000 -0.046 0.000 1.228 185 F CB -0.996 37.956 39.000 -0.079 0.000 0.984 185 F HN 0.013 nan 8.300 nan 0.000 0.477 186 F N 0.838 120.896 119.950 0.179 0.000 2.095 186 F HA -0.245 4.273 4.527 -0.016 0.000 0.298 186 F C 2.388 178.254 175.800 0.109 0.000 1.104 186 F CA 2.220 60.299 58.000 0.132 0.000 1.232 186 F CB -0.962 38.104 39.000 0.109 0.000 0.987 186 F HN -0.141 nan 8.300 nan 0.000 0.475 187 T N 2.104 116.775 114.554 0.194 0.000 2.674 187 T HA -0.182 4.159 4.350 -0.016 0.000 0.265 187 T C 2.003 176.683 174.700 -0.034 0.000 1.039 187 T CA 2.141 64.309 62.100 0.114 0.000 1.150 187 T CB -0.707 68.299 68.868 0.230 0.000 0.864 187 T HN 0.552 nan 8.240 nan 0.000 0.427 188 I N -0.218 120.218 120.570 -0.223 0.000 3.291 188 I HA 0.104 4.265 4.170 -0.016 0.000 0.279 188 I C 2.417 178.445 176.117 -0.150 0.000 1.294 188 I CA 0.546 61.609 61.300 -0.396 0.000 1.428 188 I CB -0.407 37.258 38.000 -0.557 0.000 1.070 188 I HN 0.062 nan 8.210 nan 0.000 0.478 189 S N 2.089 117.768 115.700 -0.034 0.000 2.359 189 S HA -0.113 4.347 4.470 -0.016 0.000 0.224 189 S C 2.107 176.844 174.600 0.229 0.000 1.035 189 S CA 1.835 60.117 58.200 0.136 0.000 1.018 189 S CB -0.885 62.368 63.200 0.089 0.000 0.876 189 S HN 0.695 nan 8.310 nan 0.000 0.448 190 G N 1.035 109.922 108.800 0.144 0.000 2.448 190 G HA2 -0.095 3.856 3.960 -0.016 0.000 0.219 190 G HA3 -0.095 3.856 3.960 -0.016 0.000 0.219 190 G C 1.377 176.516 174.900 0.400 0.000 1.127 190 G CA 0.733 45.999 45.100 0.277 0.000 0.766 190 G HN 0.506 nan 8.290 nan 0.000 0.552 191 L N -0.205 121.155 121.223 0.230 0.000 2.044 191 L HA 0.086 4.417 4.340 -0.016 0.000 0.205 191 L C 2.740 179.756 176.870 0.243 0.000 1.075 191 L CA 0.777 55.770 54.840 0.255 0.000 0.747 191 L CB -0.253 41.775 42.059 -0.052 0.000 0.903 191 L HN 0.168 nan 8.230 nan 0.000 0.435 192 I N -1.390 119.220 120.570 0.066 0.000 2.617 192 I HA -0.194 3.967 4.170 -0.016 0.000 0.256 192 I C 1.930 178.009 176.117 -0.063 0.000 1.167 192 I CA 0.682 61.930 61.300 -0.087 0.000 1.469 192 I CB -0.273 37.474 38.000 -0.422 0.000 1.098 192 I HN 0.301 nan 8.210 nan 0.000 0.436 193 H N -0.505 118.655 119.070 0.150 0.000 2.533 193 H HA 0.046 4.593 4.556 -0.016 0.000 0.271 193 H C -0.118 175.106 175.328 -0.174 0.000 1.000 193 H CA -0.021 56.065 56.048 0.063 0.000 1.149 193 H CB -0.053 29.781 29.762 0.120 0.000 1.375 193 H HN 0.198 nan 8.280 nan 0.000 0.582 194 Y N 1.763 121.849 120.300 -0.357 0.000 2.402 194 Y HA 0.306 4.847 4.550 -0.016 0.000 0.333 194 Y C 1.271 176.958 175.900 -0.355 0.000 1.076 194 Y CA -0.733 56.893 58.100 -0.791 0.000 1.299 194 Y CB 0.655 38.752 38.460 -0.604 0.000 1.197 194 Y HN 0.069 nan 8.280 nan 0.000 0.517 195 A N 7.866 130.298 122.820 -0.647 0.000 1.884 195 A HA -0.179 4.131 4.320 -0.016 0.000 0.219 195 A C -0.577 176.834 177.584 -0.289 0.000 1.197 195 A CA 2.028 53.879 52.037 -0.310 0.000 0.637 195 A CB -1.977 16.918 19.000 -0.175 0.000 0.827 195 A HN 0.760 nan 8.150 nan 0.000 0.450 196 P HA -0.002 nan 4.420 nan 0.000 0.225 196 P C 1.476 178.644 177.300 -0.220 0.000 1.156 196 P CA 0.995 63.876 63.100 -0.365 0.000 0.787 196 P CB -0.139 31.315 31.700 -0.410 0.000 0.802 197 V N -0.521 119.228 119.914 -0.274 0.000 2.379 197 V HA -0.196 3.915 4.120 -0.016 0.000 0.245 197 V C 2.338 178.521 176.094 0.148 0.000 1.044 197 V CA 1.408 63.709 62.300 0.002 0.000 1.036 197 V CB -1.447 30.381 31.823 0.008 0.000 0.664 197 V HN -0.045 nan 8.190 nan 0.000 0.453 198 F N 1.586 121.489 119.950 -0.078 0.000 2.065 198 F HA -0.247 4.271 4.527 -0.016 0.000 0.298 198 F C 2.612 178.398 175.800 -0.023 0.000 1.112 198 F CA 1.986 59.947 58.000 -0.065 0.000 1.212 198 F CB -0.334 38.610 39.000 -0.094 0.000 0.975 198 F HN -0.023 nan 8.300 nan 0.000 0.476 199 R N 0.057 120.542 120.500 -0.025 0.000 2.083 199 R HA -0.187 4.144 4.340 -0.016 0.000 0.237 199 R C 1.944 178.200 176.300 -0.075 0.000 1.137 199 R CA 1.733 57.759 56.100 -0.123 0.000 0.951 199 R CB -0.714 29.546 30.300 -0.068 0.000 0.851 199 R HN 0.316 nan 8.270 nan 0.000 0.434 200 D N -0.302 120.111 120.400 0.021 0.000 2.117 200 D HA -0.179 4.452 4.640 -0.016 0.000 0.197 200 D C 1.636 177.944 176.300 0.014 0.000 0.987 200 D CA 1.071 55.125 54.000 0.091 0.000 0.829 200 D CB -0.317 40.652 40.800 0.282 0.000 0.961 200 D HN 0.196 nan 8.370 nan 0.000 0.460 201 Y N 1.633 121.910 120.300 -0.037 0.000 2.097 201 Y HA -0.267 4.273 4.550 -0.017 0.000 0.282 201 Y C 2.323 178.052 175.900 -0.285 0.000 1.152 201 Y CA 1.345 59.347 58.100 -0.164 0.000 1.136 201 Y CB -0.442 37.993 38.460 -0.041 0.000 0.975 201 Y HN -0.213 nan 8.280 nan 0.000 0.498 202 V N -0.072 119.754 119.914 -0.146 0.000 2.255 202 V HA -0.348 3.763 4.120 -0.016 0.000 0.247 202 V C 2.187 178.110 176.094 -0.284 0.000 1.051 202 V CA 2.242 64.400 62.300 -0.238 0.000 1.018 202 V CB -1.076 30.508 31.823 -0.399 0.000 0.641 202 V HN 0.505 nan 8.190 nan 0.000 0.445 203 F N 0.645 120.387 119.950 -0.348 0.000 2.126 203 F HA -0.206 4.312 4.527 -0.015 0.000 0.299 203 F C 2.685 178.222 175.800 -0.439 0.000 1.096 203 F CA 2.203 60.002 58.000 -0.335 0.000 1.255 203 F CB -0.196 38.699 39.000 -0.175 0.000 0.997 203 F HN -0.088 nan 8.300 nan 0.000 0.479 204 R N 0.002 120.305 120.500 -0.329 0.000 2.092 204 R HA -0.150 4.181 4.340 -0.016 0.000 0.231 204 R C 2.568 178.546 176.300 -0.538 0.000 1.119 204 R CA 1.491 57.287 56.100 -0.507 0.000 0.970 204 R CB -0.408 29.362 30.300 -0.883 0.000 0.864 204 R HN 0.457 nan 8.270 nan 0.000 0.440 205 S N 0.035 115.396 115.700 -0.566 0.000 2.399 205 S HA -0.181 4.279 4.470 -0.016 0.000 0.231 205 S C 2.011 176.392 174.600 -0.365 0.000 1.022 205 S CA 1.230 59.196 58.200 -0.389 0.000 0.983 205 S CB -0.205 62.774 63.200 -0.369 0.000 0.803 205 S HN 0.299 nan 8.310 nan 0.000 0.480 206 M N 1.033 120.190 119.600 -0.737 0.000 2.132 206 M HA -0.093 4.377 4.480 -0.016 0.000 0.263 206 M C 2.748 178.423 176.300 -1.041 0.000 1.065 206 M CA 1.568 56.126 55.300 -1.238 0.000 1.122 206 M CB -0.488 30.665 32.600 -2.410 0.000 1.365 206 M HN 0.409 nan 8.290 nan 0.000 0.411 207 Q N 0.259 119.584 119.800 -0.792 0.000 2.061 207 Q HA -0.222 4.109 4.340 -0.016 0.000 0.204 207 Q C 1.904 177.847 176.000 -0.094 0.000 0.984 207 Q CA 1.714 57.359 55.803 -0.264 0.000 0.846 207 Q CB -0.171 28.465 28.738 -0.170 0.000 0.902 207 Q HN 0.566 nan 8.270 nan 0.000 0.421 208 E N -0.320 119.805 120.200 -0.124 0.000 2.072 208 E HA -0.155 4.186 4.350 -0.016 0.000 0.191 208 E C 1.743 178.319 176.600 -0.041 0.000 0.985 208 E CA 0.864 57.227 56.400 -0.063 0.000 0.801 208 E CB -0.073 29.575 29.700 -0.085 0.000 0.750 208 E HN 0.307 nan 8.360 nan 0.000 0.452 209 F N -0.485 119.415 119.950 -0.083 0.000 2.206 209 F HA -0.147 4.370 4.527 -0.017 0.000 0.298 209 F C 2.274 178.125 175.800 0.086 0.000 1.090 209 F CA 0.828 58.835 58.000 0.013 0.000 1.323 209 F CB -0.188 38.831 39.000 0.033 0.000 1.028 209 F HN 0.053 nan 8.300 nan 0.000 0.492 210 Y N 1.082 121.454 120.300 0.119 0.000 2.181 210 Y HA -0.232 4.309 4.550 -0.015 0.000 0.288 210 Y C 2.558 178.502 175.900 0.075 0.000 1.146 210 Y CA 1.710 59.895 58.100 0.140 0.000 1.164 210 Y CB -0.376 38.119 38.460 0.058 0.000 0.982 210 Y HN -0.013 nan 8.280 nan 0.000 0.515 211 E N 0.279 120.532 120.200 0.089 0.000 2.160 211 E HA -0.260 4.081 4.350 -0.016 0.000 0.195 211 E C 0.911 177.452 176.600 -0.098 0.000 0.991 211 E CA 1.582 57.977 56.400 -0.008 0.000 0.810 211 E CB -0.310 29.408 29.700 0.031 0.000 0.742 211 E HN 0.568 nan 8.360 nan 0.000 0.466 212 D N 0.130 120.467 120.400 -0.106 0.000 2.328 212 D HA -0.055 4.576 4.640 -0.016 0.000 0.226 212 D C 0.084 176.291 176.300 -0.155 0.000 1.066 212 D CA 0.126 54.035 54.000 -0.152 0.000 0.861 212 D CB -0.196 40.482 40.800 -0.204 0.000 0.912 212 D HN 0.050 nan 8.370 nan 0.000 0.521 213 N N -0.132 118.471 118.700 -0.161 0.000 2.780 213 N HA -0.170 4.561 4.740 -0.016 0.000 0.248 213 N C -1.508 173.986 175.510 -0.027 0.000 1.102 213 N CA 0.419 53.371 53.050 -0.163 0.000 0.697 213 N CB -1.351 37.021 38.487 -0.192 0.000 1.028 213 N HN 0.014 nan 8.380 nan 0.000 0.554 214 V N 1.587 121.556 119.914 0.091 0.000 2.459 214 V HA 0.395 4.505 4.120 -0.016 0.000 0.295 214 V C 1.425 177.726 176.094 0.345 0.000 1.029 214 V CA -0.613 61.830 62.300 0.238 0.000 0.874 214 V CB 1.909 33.944 31.823 0.353 0.000 0.985 214 V HN 0.189 nan 8.190 nan 0.000 0.438 215 L N 3.917 125.306 121.223 0.278 0.000 2.664 215 L HA 0.392 4.722 4.340 -0.016 0.000 0.233 215 L C -0.299 176.208 176.870 -0.605 0.000 1.113 215 L CA 0.342 55.210 54.840 0.047 0.000 0.896 215 L CB 0.353 42.489 42.059 0.129 0.000 1.163 215 L HN 0.630 nan 8.230 nan 0.000 0.497 216 Y N 0.730 120.805 120.300 -0.375 0.000 2.544 216 Y HA 0.641 5.182 4.550 -0.016 0.000 0.342 216 Y C -1.357 174.433 175.900 -0.182 0.000 1.062 216 Y CA -1.557 56.269 58.100 -0.456 0.000 1.023 216 Y CB 1.670 39.973 38.460 -0.261 0.000 1.308 216 Y HN -0.162 nan 8.280 nan 0.000 0.457 217 M N 4.884 123.942 119.600 -0.904 0.000 2.267 217 M HA 0.396 4.867 4.480 -0.016 0.000 0.289 217 M C -1.537 174.224 176.300 -0.899 0.000 1.043 217 M CA -0.517 54.348 55.300 -0.724 0.000 0.928 217 M CB 2.586 34.888 32.600 -0.497 0.000 1.613 217 M HN 0.599 nan 8.290 nan 0.000 0.450 218 E N 3.846 123.644 120.200 -0.670 0.000 2.158 218 E HA 0.615 4.955 4.350 -0.016 0.000 0.271 218 E C -1.231 175.102 176.600 -0.445 0.000 0.911 218 E CA -0.476 55.604 56.400 -0.533 0.000 0.767 218 E CB 2.542 31.978 29.700 -0.441 0.000 1.120 218 E HN 0.552 nan 8.360 nan 0.000 0.405 219 I N 2.877 123.188 120.570 -0.432 0.000 2.389 219 I HA 0.301 4.461 4.170 -0.016 0.000 0.288 219 I C -0.187 175.713 176.117 -0.362 0.000 0.999 219 I CA -0.959 60.111 61.300 -0.384 0.000 1.129 219 I CB 1.426 39.206 38.000 -0.366 0.000 1.288 219 I HN 0.208 nan 8.210 nan 0.000 0.444 220 R N 4.726 125.000 120.500 -0.376 0.000 2.351 220 R HA 0.502 4.833 4.340 -0.016 0.000 0.318 220 R C -0.502 175.721 176.300 -0.130 0.000 1.055 220 R CA 0.034 55.958 56.100 -0.293 0.000 0.968 220 R CB 0.609 30.677 30.300 -0.388 0.000 0.974 220 R HN 0.690 nan 8.270 nan 0.000 0.439 221 A N 3.512 126.289 122.820 -0.072 0.000 2.343 221 A HA 0.383 4.694 4.320 -0.016 0.000 0.308 221 A C 0.408 178.078 177.584 0.144 0.000 1.092 221 A CA -0.802 51.273 52.037 0.064 0.000 0.751 221 A CB 1.142 20.164 19.000 0.036 0.000 1.203 221 A HN 0.665 nan 8.150 nan 0.000 0.452 222 R N 1.488 122.076 120.500 0.147 0.000 2.189 222 R HA 0.034 4.364 4.340 -0.016 0.000 0.218 222 R C 0.197 176.690 176.300 0.321 0.000 1.074 222 R CA 0.608 56.792 56.100 0.140 0.000 0.991 222 R CB -0.671 29.679 30.300 0.084 0.000 0.883 222 R HN 0.896 nan 8.270 nan 0.000 0.457 223 L N 1.590 123.020 121.223 0.345 0.000 3.660 223 L HA -0.200 4.131 4.340 -0.016 0.000 0.440 223 L C -0.144 176.846 176.870 0.200 0.000 1.262 223 L CA -0.085 54.945 54.840 0.317 0.000 0.837 223 L CB -1.211 41.012 42.059 0.274 0.000 1.689 223 L HN 0.092 nan 8.230 nan 0.000 0.890 224 L N 1.213 122.510 121.223 0.122 0.000 2.482 224 L HA 0.216 4.547 4.340 -0.016 0.000 0.273 224 L C -1.184 175.609 176.870 -0.128 0.000 1.228 224 L CA -0.675 54.122 54.840 -0.072 0.000 0.827 224 L CB -0.005 41.847 42.059 -0.345 0.000 1.099 224 L HN -0.003 nan 8.230 nan 0.000 0.494 225 P HA 0.059 nan 4.420 nan 0.000 0.267 225 P C -0.464 176.725 177.300 -0.184 0.000 1.209 225 P CA -0.113 62.916 63.100 -0.118 0.000 0.763 225 P CB 0.467 32.123 31.700 -0.073 0.000 0.816 226 V N 5.639 125.455 119.914 -0.164 0.000 2.607 226 V HA 0.275 4.386 4.120 -0.016 0.000 0.289 226 V C 0.219 176.200 176.094 -0.188 0.000 1.053 226 V CA -0.104 62.084 62.300 -0.187 0.000 0.996 226 V CB 0.101 31.703 31.823 -0.367 0.000 0.995 226 V HN 0.551 nan 8.190 nan 0.000 0.476 227 Y N 1.619 121.785 120.300 -0.224 0.000 2.570 227 Y HA 0.850 5.391 4.550 -0.016 0.000 0.345 227 Y C -0.339 175.550 175.900 -0.019 0.000 1.014 227 Y CA -1.164 56.801 58.100 -0.225 0.000 1.063 227 Y CB 1.430 39.709 38.460 -0.302 0.000 1.272 227 Y HN 0.503 nan 8.280 nan 0.000 0.477 228 E N 1.758 121.999 120.200 0.068 0.000 2.264 228 E HA 0.287 4.628 4.350 -0.016 0.000 0.260 228 E C 0.629 177.378 176.600 0.249 0.000 0.961 228 E CA -0.842 55.622 56.400 0.106 0.000 0.834 228 E CB 2.270 31.973 29.700 0.004 0.000 1.230 228 E HN 0.921 nan 8.360 nan 0.000 0.412 229 L N 0.833 122.206 121.223 0.250 0.000 2.127 229 L HA -0.233 4.098 4.340 -0.016 0.000 0.211 229 L C 2.336 179.247 176.870 0.069 0.000 1.089 229 L CA 1.685 56.608 54.840 0.138 0.000 0.757 229 L CB -0.450 41.655 42.059 0.077 0.000 0.899 229 L HN 0.501 nan 8.230 nan 0.000 0.434 230 S N -0.844 114.888 115.700 0.054 0.000 2.399 230 S HA -0.088 4.372 4.470 -0.016 0.000 0.231 230 S C 1.642 176.253 174.600 0.019 0.000 1.022 230 S CA 1.000 59.212 58.200 0.019 0.000 0.983 230 S CB -0.109 63.092 63.200 0.001 0.000 0.803 230 S HN 0.585 nan 8.310 nan 0.000 0.480 231 G N 1.113 109.952 108.800 0.065 0.000 2.211 231 G HA2 -0.244 3.707 3.960 -0.016 0.000 0.201 231 G HA3 -0.244 3.707 3.960 -0.016 0.000 0.201 231 G C -0.128 174.833 174.900 0.102 0.000 0.997 231 G CA 0.060 45.204 45.100 0.073 0.000 0.652 231 G HN 0.909 nan 8.290 nan 0.000 0.500 232 E N 1.070 121.287 120.200 0.029 0.000 2.413 232 E HA 0.348 4.688 4.350 -0.016 0.000 0.263 232 E C -0.220 176.382 176.600 0.005 0.000 1.015 232 E CA -0.218 56.151 56.400 -0.052 0.000 0.916 232 E CB 0.142 29.742 29.700 -0.168 0.000 0.947 232 E HN 0.581 nan 8.360 nan 0.000 0.440 233 H N 2.681 121.583 119.070 -0.280 0.000 2.469 233 H HA 0.250 4.796 4.556 -0.015 0.000 0.342 233 H C -0.212 174.853 175.328 -0.438 0.000 1.115 233 H CA -1.174 54.707 56.048 -0.279 0.000 1.204 233 H CB 0.955 30.633 29.762 -0.141 0.000 1.492 233 H HN 0.557 nan 8.280 nan 0.000 0.499 234 H N 1.195 120.104 119.070 -0.269 0.000 2.499 234 H HA 0.055 4.601 4.556 -0.016 0.000 0.352 234 H C -0.088 175.168 175.328 -0.119 0.000 1.237 234 H CA -0.408 55.405 56.048 -0.392 0.000 1.343 234 H CB 1.376 30.505 29.762 -1.056 0.000 1.578 234 H HN 0.748 nan 8.280 nan 0.000 0.577 235 D N -0.639 119.851 120.400 0.151 0.000 2.569 235 D HA 0.061 4.692 4.640 -0.016 0.000 0.266 235 D C 0.714 177.124 176.300 0.184 0.000 1.164 235 D CA -0.591 53.497 54.000 0.146 0.000 1.071 235 D CB 0.534 41.412 40.800 0.130 0.000 1.183 235 D HN 0.320 nan 8.370 nan 0.000 0.613 236 E N -0.165 120.108 120.200 0.122 0.000 2.058 236 E HA -0.177 4.163 4.350 -0.016 0.000 0.194 236 E C 1.729 178.385 176.600 0.094 0.000 0.997 236 E CA 1.657 58.102 56.400 0.075 0.000 0.801 236 E CB -0.207 29.469 29.700 -0.040 0.000 0.746 236 E HN 0.552 nan 8.360 nan 0.000 0.450 237 E N -0.276 120.014 120.200 0.151 0.000 2.065 237 E HA -0.229 4.112 4.350 -0.016 0.000 0.201 237 E C 1.629 178.317 176.600 0.146 0.000 1.016 237 E CA 1.568 58.101 56.400 0.222 0.000 0.818 237 E CB -0.390 29.494 29.700 0.306 0.000 0.749 237 E HN 0.407 nan 8.360 nan 0.000 0.453 238 W N 0.616 121.927 121.300 0.019 0.000 2.338 238 W HA -0.208 4.442 4.660 -0.016 0.000 0.304 238 W C 2.462 178.918 176.519 -0.104 0.000 1.212 238 W CA 1.800 59.116 57.345 -0.049 0.000 1.264 238 W CB -0.181 29.242 29.460 -0.061 0.000 1.142 238 W HN -0.060 nan 8.180 nan 0.000 0.512 239 S N -0.162 115.688 115.700 0.250 0.000 2.368 239 S HA -0.192 4.269 4.470 -0.016 0.000 0.224 239 S C 1.743 176.385 174.600 0.070 0.000 1.029 239 S CA 1.581 59.865 58.200 0.140 0.000 0.988 239 S CB -0.680 62.645 63.200 0.209 0.000 0.838 239 S HN 0.127 nan 8.310 nan 0.000 0.462 240 V N 1.665 121.547 119.914 -0.053 0.000 2.427 240 V HA -0.149 3.962 4.120 -0.016 0.000 0.248 240 V C 2.324 178.152 176.094 -0.443 0.000 1.051 240 V CA 1.757 63.903 62.300 -0.257 0.000 1.048 240 V CB -0.531 30.902 31.823 -0.651 0.000 0.666 240 V HN 0.345 nan 8.190 nan 0.000 0.456 241 K N 0.360 120.453 120.400 -0.512 0.000 2.032 241 K HA -0.174 4.136 4.320 -0.016 0.000 0.209 241 K C 2.176 178.572 176.600 -0.340 0.000 1.048 241 K CA 2.149 58.214 56.287 -0.371 0.000 0.927 241 K CB -0.585 31.750 32.500 -0.275 0.000 0.712 241 K HN 0.489 nan 8.250 nan 0.000 0.441 242 T N -0.056 114.207 114.554 -0.485 0.000 2.708 242 T HA -0.140 4.201 4.350 -0.016 0.000 0.266 242 T C 1.463 176.014 174.700 -0.248 0.000 1.037 242 T CA 1.577 63.395 62.100 -0.470 0.000 1.146 242 T CB -0.472 68.004 68.868 -0.655 0.000 0.865 242 T HN 0.179 nan 8.240 nan 0.000 0.435 243 Y N 1.541 121.748 120.300 -0.155 0.000 2.097 243 Y HA -0.205 4.336 4.550 -0.015 0.000 0.282 243 Y C 2.871 178.693 175.900 -0.130 0.000 1.152 243 Y CA 1.442 59.459 58.100 -0.139 0.000 1.136 243 Y CB -0.677 37.714 38.460 -0.116 0.000 0.975 243 Y HN 0.242 nan 8.280 nan 0.000 0.498 244 Q N 0.308 120.123 119.800 0.025 0.000 2.077 244 Q HA -0.274 4.056 4.340 -0.016 0.000 0.206 244 Q C 1.996 177.995 176.000 -0.001 0.000 0.989 244 Q CA 2.261 58.064 55.803 0.000 0.000 0.853 244 Q CB -0.164 28.559 28.738 -0.025 0.000 0.907 244 Q HN 0.578 nan 8.270 nan 0.000 0.418 245 E N -0.732 119.437 120.200 -0.051 0.000 2.047 245 E HA -0.160 4.181 4.350 -0.016 0.000 0.191 245 E C 2.072 178.667 176.600 -0.009 0.000 0.987 245 E CA 1.448 57.819 56.400 -0.049 0.000 0.799 245 E CB 0.111 29.743 29.700 -0.115 0.000 0.752 245 E HN 0.233 nan 8.360 nan 0.000 0.449 246 V N 1.293 121.193 119.914 -0.023 0.000 2.427 246 V HA -0.249 3.861 4.120 -0.016 0.000 0.248 246 V C 2.301 178.472 176.094 0.128 0.000 1.051 246 V CA 1.749 64.081 62.300 0.053 0.000 1.048 246 V CB -0.707 31.106 31.823 -0.016 0.000 0.666 246 V HN 0.302 nan 8.190 nan 0.000 0.456 247 A N -0.758 122.106 122.820 0.074 0.000 1.933 247 A HA -0.281 4.030 4.320 -0.016 0.000 0.218 247 A C 2.201 179.884 177.584 0.165 0.000 1.175 247 A CA 1.926 54.027 52.037 0.107 0.000 0.628 247 A CB -0.465 18.592 19.000 0.095 0.000 0.814 247 A HN 0.585 nan 8.150 nan 0.000 0.444 248 Q N -0.703 119.166 119.800 0.115 0.000 2.050 248 Q HA -0.217 4.113 4.340 -0.016 0.000 0.202 248 Q C 2.186 178.256 176.000 0.116 0.000 0.980 248 Q CA 1.977 57.840 55.803 0.100 0.000 0.840 248 Q CB -0.160 28.612 28.738 0.058 0.000 0.898 248 Q HN 0.583 nan 8.270 nan 0.000 0.424 249 K N 0.353 120.835 120.400 0.136 0.000 2.063 249 K HA -0.189 4.121 4.320 -0.016 0.000 0.208 249 K C 1.579 178.344 176.600 0.275 0.000 1.048 249 K CA 1.378 57.767 56.287 0.170 0.000 0.928 249 K CB -0.497 32.101 32.500 0.163 0.000 0.713 249 K HN 0.186 nan 8.250 nan 0.000 0.442 250 F N 0.018 120.064 119.950 0.160 0.000 2.146 250 F HA -0.095 4.423 4.527 -0.015 0.000 0.298 250 F C 1.727 177.535 175.800 0.014 0.000 1.096 250 F CA 1.202 59.183 58.000 -0.031 0.000 1.275 250 F CB -0.144 38.537 39.000 -0.533 0.000 1.008 250 F HN -0.146 nan 8.300 nan 0.000 0.480 251 V N 0.093 120.107 119.914 0.166 0.000 2.759 251 V HA -0.248 3.862 4.120 -0.016 0.000 0.256 251 V C 2.070 178.166 176.094 0.005 0.000 1.080 251 V CA 1.939 64.317 62.300 0.129 0.000 1.101 251 V CB -0.611 31.333 31.823 0.201 0.000 0.698 251 V HN 0.342 nan 8.190 nan 0.000 0.477 252 E N 0.286 120.482 120.200 -0.006 0.000 2.150 252 E HA -0.158 4.183 4.350 -0.016 0.000 0.193 252 E C 2.067 178.588 176.600 -0.132 0.000 0.985 252 E CA 1.717 58.091 56.400 -0.045 0.000 0.814 252 E CB -0.050 29.640 29.700 -0.016 0.000 0.752 252 E HN 0.782 nan 8.360 nan 0.000 0.466 253 T N -2.829 111.585 114.554 -0.233 0.000 3.069 253 T HA 0.099 4.440 4.350 -0.016 0.000 0.252 253 T C -0.130 174.025 174.700 -0.908 0.000 1.053 253 T CA -0.256 61.566 62.100 -0.464 0.000 0.964 253 T CB 0.040 68.646 68.868 -0.438 0.000 1.005 253 T HN 0.032 nan 8.240 nan 0.000 0.532 254 H N 1.194 119.967 119.070 -0.495 0.000 2.596 254 H HA 0.320 4.867 4.556 -0.015 0.000 0.240 254 H C -2.271 172.932 175.328 -0.208 0.000 1.406 254 H CA -1.604 54.121 56.048 -0.538 0.000 1.504 254 H CB 1.317 30.375 29.762 -1.175 0.000 1.688 254 H HN 0.008 nan 8.280 nan 0.000 0.546 255 P HA -0.150 nan 4.420 nan 0.000 0.225 255 P C 0.733 178.084 177.300 0.085 0.000 1.148 255 P CA 1.094 64.207 63.100 0.022 0.000 0.779 255 P CB 0.688 32.386 31.700 -0.003 0.000 0.780 256 E N -1.510 118.786 120.200 0.159 0.000 2.318 256 E HA 0.004 4.345 4.350 -0.016 0.000 0.193 256 E C 0.351 177.089 176.600 0.230 0.000 0.998 256 E CA -0.264 56.255 56.400 0.198 0.000 0.859 256 E CB -0.178 29.678 29.700 0.260 0.000 0.812 256 E HN 0.181 nan 8.360 nan 0.000 0.492 257 F N 1.610 121.657 119.950 0.161 0.000 2.543 257 F HA -0.053 4.464 4.527 -0.016 0.000 0.375 257 F C 1.239 177.054 175.800 0.024 0.000 1.075 257 F CA -0.204 57.892 58.000 0.160 0.000 1.225 257 F CB 0.546 39.701 39.000 0.259 0.000 1.099 257 F HN -0.123 nan 8.300 nan 0.000 0.561 258 I N 3.913 124.158 120.570 -0.542 0.000 2.406 258 I HA 0.135 4.296 4.170 -0.016 0.000 0.249 258 I C 1.420 177.415 176.117 -0.204 0.000 1.122 258 I CA 1.415 62.438 61.300 -0.461 0.000 1.431 258 I CB -1.829 35.644 38.000 -0.879 0.000 1.087 258 I HN 0.745 nan 8.210 nan 0.000 0.424 259 G N 1.552 110.211 108.800 -0.236 0.000 2.315 259 G HA2 0.130 4.081 3.960 -0.016 0.000 0.296 259 G HA3 0.130 4.081 3.960 -0.016 0.000 0.296 259 G C -1.017 173.929 174.900 0.077 0.000 1.289 259 G CA -0.276 44.901 45.100 0.127 0.000 0.996 259 G HN 0.323 nan 8.290 nan 0.000 0.487 260 I N -2.717 117.883 120.570 0.051 0.000 2.785 260 I HA 0.895 5.056 4.170 -0.016 0.000 0.302 260 I C -0.575 175.471 176.117 -0.118 0.000 1.069 260 I CA -1.182 60.025 61.300 -0.154 0.000 1.045 260 I CB 2.357 40.258 38.000 -0.165 0.000 1.236 260 I HN 0.545 nan 8.210 nan 0.000 0.429 261 K N 4.473 124.727 120.400 -0.243 0.000 2.350 261 K HA 0.639 4.950 4.320 -0.016 0.000 0.241 261 K C -1.283 175.134 176.600 -0.305 0.000 0.994 261 K CA -1.018 55.160 56.287 -0.181 0.000 0.839 261 K CB 2.608 35.066 32.500 -0.069 0.000 1.244 261 K HN 0.462 nan 8.250 nan 0.000 0.443 262 I N 2.744 123.153 120.570 -0.268 0.000 2.406 262 I HA 0.364 4.525 4.170 -0.016 0.000 0.290 262 I C -0.131 175.852 176.117 -0.222 0.000 0.999 262 I CA -0.697 60.414 61.300 -0.314 0.000 1.124 262 I CB 1.329 39.127 38.000 -0.336 0.000 1.289 262 I HN 0.480 nan 8.210 nan 0.000 0.441 263 I N 6.726 127.139 120.570 -0.262 0.000 2.307 263 I HA 0.157 4.318 4.170 -0.016 0.000 0.289 263 I C -0.384 175.697 176.117 -0.060 0.000 1.021 263 I CA -0.815 60.365 61.300 -0.201 0.000 1.224 263 I CB 0.817 38.584 38.000 -0.388 0.000 1.376 263 I HN 0.376 nan 8.210 nan 0.000 0.470 264 Y N 7.551 127.820 120.300 -0.053 0.000 2.511 264 Y HA 0.343 4.884 4.550 -0.014 0.000 0.332 264 Y C 0.362 176.177 175.900 -0.142 0.000 1.177 264 Y CA -0.553 57.553 58.100 0.010 0.000 1.422 264 Y CB 0.696 39.263 38.460 0.178 0.000 1.271 264 Y HN 0.638 nan 8.280 nan 0.000 0.550 265 S N 4.644 119.962 115.700 -0.637 0.000 2.564 265 S HA 0.649 5.109 4.470 -0.016 0.000 0.274 265 S C -1.667 172.522 174.600 -0.685 0.000 1.124 265 S CA -0.979 56.754 58.200 -0.779 0.000 0.869 265 S CB 2.627 65.560 63.200 -0.444 0.000 1.105 265 S HN 0.645 nan 8.310 nan 0.000 0.472 266 D N -0.643 119.423 120.400 -0.557 0.000 2.596 266 D HA 0.389 5.019 4.640 -0.016 0.000 0.234 266 D C -1.480 174.680 176.300 -0.234 0.000 1.181 266 D CA -0.420 53.407 54.000 -0.289 0.000 0.856 266 D CB 1.727 42.482 40.800 -0.075 0.000 1.498 266 D HN 0.735 nan 8.370 nan 0.000 0.446 267 H N 0.460 119.510 119.070 -0.034 0.000 2.683 267 H HA 0.210 4.756 4.556 -0.017 0.000 0.339 267 H C 1.008 176.378 175.328 0.070 0.000 1.081 267 H CA 0.036 56.088 56.048 0.008 0.000 1.432 267 H CB 1.033 30.816 29.762 0.034 0.000 1.462 267 H HN 0.173 nan 8.280 nan 0.000 0.557 268 R N 1.103 121.742 120.500 0.230 0.000 2.328 268 R HA -0.037 4.294 4.340 -0.016 0.000 0.200 268 R C 0.351 176.879 176.300 0.380 0.000 0.983 268 R CA 0.873 57.170 56.100 0.327 0.000 1.062 268 R CB 0.010 30.467 30.300 0.262 0.000 0.956 268 R HN 0.478 nan 8.270 nan 0.000 0.479 269 S N -0.563 115.310 115.700 0.288 0.000 2.577 269 S HA 0.189 4.650 4.470 -0.016 0.000 0.219 269 S C 0.113 174.884 174.600 0.285 0.000 0.962 269 S CA -0.557 57.778 58.200 0.226 0.000 0.921 269 S CB 0.201 63.457 63.200 0.093 0.000 0.789 269 S HN 0.236 nan 8.310 nan 0.000 0.497 270 K N 1.474 122.080 120.400 0.343 0.000 2.123 270 K HA 0.369 4.680 4.320 -0.016 0.000 0.248 270 K C -0.921 175.820 176.600 0.235 0.000 0.969 270 K CA -0.893 55.546 56.287 0.253 0.000 0.882 270 K CB 0.548 33.164 32.500 0.193 0.000 1.080 270 K HN 0.134 nan 8.250 nan 0.000 0.441 271 D N 1.554 122.037 120.400 0.138 0.000 2.443 271 D HA -0.094 4.537 4.640 -0.016 0.000 0.239 271 D C 1.171 177.536 176.300 0.109 0.000 1.136 271 D CA 0.103 54.137 54.000 0.056 0.000 0.879 271 D CB 1.511 42.342 40.800 0.052 0.000 1.195 271 D HN 0.256 nan 8.370 nan 0.000 0.443 272 V N 3.018 122.968 119.914 0.060 0.000 2.439 272 V HA -0.329 3.782 4.120 -0.016 0.000 0.253 272 V C 1.916 178.061 176.094 0.085 0.000 1.074 272 V CA 2.742 65.142 62.300 0.165 0.000 1.076 272 V CB -0.366 31.495 31.823 0.063 0.000 0.664 272 V HN 0.684 nan 8.190 nan 0.000 0.461 273 A N -0.574 122.275 122.820 0.048 0.000 1.898 273 A HA -0.101 4.209 4.320 -0.016 0.000 0.216 273 A C 2.338 179.945 177.584 0.038 0.000 1.181 273 A CA 2.068 54.126 52.037 0.035 0.000 0.620 273 A CB -0.766 18.250 19.000 0.028 0.000 0.819 273 A HN 0.513 nan 8.150 nan 0.000 0.442 274 V N 0.623 120.568 119.914 0.052 0.000 2.343 274 V HA -0.234 3.877 4.120 -0.016 0.000 0.247 274 V C 2.386 178.505 176.094 0.042 0.000 1.051 274 V CA 1.678 64.013 62.300 0.058 0.000 1.036 274 V CB -0.687 31.183 31.823 0.079 0.000 0.654 274 V HN 0.506 nan 8.190 nan 0.000 0.451 275 I N 0.675 121.253 120.570 0.014 0.000 2.315 275 I HA -0.153 4.007 4.170 -0.016 0.000 0.248 275 I C 2.709 178.775 176.117 -0.086 0.000 1.117 275 I CA 1.690 62.945 61.300 -0.075 0.000 1.404 275 I CB -1.683 36.130 38.000 -0.312 0.000 1.071 275 I HN 0.300 nan 8.210 nan 0.000 0.419 276 A N 0.573 123.370 122.820 -0.038 0.000 1.908 276 A HA -0.265 4.046 4.320 -0.016 0.000 0.218 276 A C 2.382 179.952 177.584 -0.024 0.000 1.181 276 A CA 1.976 53.994 52.037 -0.032 0.000 0.627 276 A CB -0.739 18.260 19.000 -0.002 0.000 0.818 276 A HN 0.517 nan 8.150 nan 0.000 0.445 277 E N -0.102 120.102 120.200 0.007 0.000 2.085 277 E HA -0.164 4.177 4.350 -0.016 0.000 0.194 277 E C 2.064 178.694 176.600 0.052 0.000 0.994 277 E CA 1.448 57.867 56.400 0.032 0.000 0.801 277 E CB -0.101 29.630 29.700 0.051 0.000 0.743 277 E HN 0.570 nan 8.360 nan 0.000 0.453 278 S N 0.572 116.304 115.700 0.054 0.000 2.402 278 S HA -0.083 4.378 4.470 -0.016 0.000 0.229 278 S C 1.888 176.480 174.600 -0.012 0.000 1.021 278 S CA 0.613 58.895 58.200 0.136 0.000 0.974 278 S CB -0.062 63.224 63.200 0.144 0.000 0.800 278 S HN 0.313 nan 8.310 nan 0.000 0.484 279 I N 1.850 122.275 120.570 -0.241 0.000 2.286 279 I HA -0.111 4.050 4.170 -0.016 0.000 0.248 279 I C 2.390 178.441 176.117 -0.109 0.000 1.115 279 I CA 1.316 62.412 61.300 -0.339 0.000 1.392 279 I CB -0.917 36.928 38.000 -0.258 0.000 1.065 279 I HN 0.285 nan 8.210 nan 0.000 0.418 280 R N -0.143 120.335 120.500 -0.037 0.000 2.075 280 R HA -0.174 4.157 4.340 -0.016 0.000 0.232 280 R C 2.228 178.543 176.300 0.025 0.000 1.126 280 R CA 1.248 57.347 56.100 -0.001 0.000 0.963 280 R CB -0.378 29.927 30.300 0.007 0.000 0.858 280 R HN 0.182 nan 8.270 nan 0.000 0.435 281 M N 1.021 120.656 119.600 0.059 0.000 2.080 281 M HA -0.143 4.328 4.480 -0.016 0.000 0.260 281 M C 2.130 178.452 176.300 0.037 0.000 1.068 281 M CA 1.942 57.274 55.300 0.053 0.000 1.109 281 M CB -0.397 32.265 32.600 0.103 0.000 1.342 281 M HN 0.141 nan 8.290 nan 0.000 0.405 282 A N -0.143 122.764 122.820 0.145 0.000 1.902 282 A HA -0.195 4.116 4.320 -0.016 0.000 0.217 282 A C 2.217 179.860 177.584 0.098 0.000 1.181 282 A CA 2.163 54.326 52.037 0.209 0.000 0.623 282 A CB -0.744 18.450 19.000 0.324 0.000 0.818 282 A HN 0.655 nan 8.150 nan 0.000 0.443 283 M N -0.747 118.878 119.600 0.042 0.000 2.086 283 M HA -0.106 4.364 4.480 -0.016 0.000 0.261 283 M C 2.370 178.684 176.300 0.024 0.000 1.067 283 M CA 1.505 56.816 55.300 0.018 0.000 1.116 283 M CB -0.757 31.841 32.600 -0.003 0.000 1.348 283 M HN 0.514 nan 8.290 nan 0.000 0.407 284 G N 0.505 109.319 108.800 0.024 0.000 2.440 284 G HA2 -0.187 3.763 3.960 -0.016 0.000 0.218 284 G HA3 -0.187 3.763 3.960 -0.016 0.000 0.218 284 G C 1.353 176.278 174.900 0.042 0.000 1.154 284 G CA 0.597 45.709 45.100 0.021 0.000 0.767 284 G HN 0.205 nan 8.290 nan 0.000 0.552 285 L N 0.402 121.668 121.223 0.071 0.000 2.141 285 L HA 0.104 4.435 4.340 -0.016 0.000 0.209 285 L C 2.888 179.867 176.870 0.183 0.000 1.094 285 L CA 1.052 55.989 54.840 0.161 0.000 0.763 285 L CB -0.764 41.341 42.059 0.077 0.000 0.908 285 L HN 0.176 nan 8.230 nan 0.000 0.437 286 R N -0.835 119.728 120.500 0.106 0.000 2.075 286 R HA -0.108 4.223 4.340 -0.016 0.000 0.232 286 R C 2.082 178.408 176.300 0.043 0.000 1.126 286 R CA 1.069 57.221 56.100 0.086 0.000 0.963 286 R CB -0.269 30.066 30.300 0.058 0.000 0.858 286 R HN 0.245 nan 8.270 nan 0.000 0.435 287 I N 1.390 121.964 120.570 0.008 0.000 2.127 287 I HA -0.272 3.889 4.170 -0.016 0.000 0.241 287 I C 2.310 178.366 176.117 -0.102 0.000 1.075 287 I CA 1.447 62.726 61.300 -0.036 0.000 1.334 287 I CB -0.934 37.044 38.000 -0.037 0.000 1.040 287 I HN 0.070 nan 8.210 nan 0.000 0.405 288 K N 0.184 120.485 120.400 -0.164 0.000 2.097 288 K HA -0.084 4.226 4.320 -0.016 0.000 0.205 288 K C 0.289 176.445 176.600 -0.739 0.000 1.050 288 K CA 1.103 57.100 56.287 -0.483 0.000 0.938 288 K CB -0.132 32.020 32.500 -0.580 0.000 0.718 288 K HN 0.251 nan 8.250 nan 0.000 0.442 289 F N 0.620 120.570 119.950 0.001 0.000 2.584 289 F HA 0.233 4.750 4.527 -0.015 0.000 0.328 289 F C -1.775 174.028 175.800 0.004 0.000 1.407 289 F CA -1.860 56.141 58.000 0.002 0.000 1.145 289 F CB 1.398 40.400 39.000 0.003 0.000 1.440 289 F HN -0.084 nan 8.300 nan 0.000 0.580 290 P HA -0.082 nan 4.420 nan 0.000 0.226 290 P C 1.463 178.811 177.300 0.079 0.000 1.153 290 P CA 1.211 64.355 63.100 0.074 0.000 0.777 290 P CB 0.381 32.099 31.700 0.030 0.000 0.794 291 T N -1.276 113.336 114.554 0.096 0.000 3.054 291 T HA 0.081 4.422 4.350 -0.016 0.000 0.259 291 T C 1.547 176.295 174.700 0.080 0.000 1.092 291 T CA 0.544 62.691 62.100 0.077 0.000 1.121 291 T CB -0.019 68.891 68.868 0.070 0.000 0.912 291 T HN -0.139 nan 8.240 nan 0.000 0.489 292 V N 0.213 120.190 119.914 0.105 0.000 2.908 292 V HA 0.263 4.373 4.120 -0.016 0.000 0.240 292 V C 0.645 176.743 176.094 0.007 0.000 1.117 292 V CA 0.253 62.580 62.300 0.045 0.000 1.133 292 V CB 0.570 32.399 31.823 0.010 0.000 0.857 292 V HN 0.098 nan 8.190 nan 0.000 0.478 293 V N 1.425 121.374 119.914 0.058 0.000 2.334 293 V HA 0.538 4.649 4.120 -0.016 0.000 0.267 293 V C 1.217 177.347 176.094 0.061 0.000 1.040 293 V CA 0.457 62.783 62.300 0.043 0.000 0.866 293 V CB 0.538 32.418 31.823 0.095 0.000 1.019 293 V HN 0.327 nan 8.190 nan 0.000 0.468 294 A N 3.783 126.611 122.820 0.013 0.000 2.016 294 A HA 0.546 4.857 4.320 -0.016 0.000 0.217 294 A C 1.316 179.044 177.584 0.240 0.000 1.162 294 A CA 1.329 53.404 52.037 0.063 0.000 0.662 294 A CB -0.105 18.821 19.000 -0.123 0.000 0.812 294 A HN 1.298 nan 8.150 nan 0.000 0.450 295 G N -2.414 106.519 108.800 0.222 0.000 2.491 295 G HA2 0.357 4.308 3.960 -0.016 0.000 0.183 295 G HA3 0.357 4.308 3.960 -0.016 0.000 0.183 295 G C -1.158 173.973 174.900 0.385 0.000 1.221 295 G CA -0.145 45.156 45.100 0.335 0.000 0.996 295 G HN 0.676 nan 8.290 nan 0.000 0.474 296 F N 0.766 120.869 119.950 0.254 0.000 2.599 296 F HA 0.729 5.247 4.527 -0.014 0.000 0.311 296 F C -1.593 174.316 175.800 0.183 0.000 1.076 296 F CA -0.481 57.646 58.000 0.213 0.000 0.937 296 F CB 2.647 41.800 39.000 0.254 0.000 1.282 296 F HN 0.667 nan 8.300 nan 0.000 0.460 297 D N 2.969 122.846 120.400 -0.872 0.000 2.655 297 D HA 0.459 5.090 4.640 -0.016 0.000 0.229 297 D C -1.861 174.005 176.300 -0.724 0.000 1.229 297 D CA -0.276 53.425 54.000 -0.499 0.000 0.807 297 D CB 2.192 42.903 40.800 -0.150 0.000 1.514 297 D HN 0.583 nan 8.370 nan 0.000 0.444 298 L N 1.941 123.091 121.223 -0.122 0.000 2.313 298 L HA 0.671 5.001 4.340 -0.016 0.000 0.283 298 L C 0.239 177.052 176.870 -0.094 0.000 1.013 298 L CA -0.939 53.839 54.840 -0.103 0.000 0.816 298 L CB 1.552 43.663 42.059 0.087 0.000 1.236 298 L HN 0.350 nan 8.230 nan 0.000 0.419 299 V N 0.078 119.873 119.914 -0.199 0.000 3.181 299 V HA 1.106 5.217 4.120 -0.016 0.000 0.314 299 V C 0.196 176.261 176.094 -0.049 0.000 1.173 299 V CA -0.047 62.095 62.300 -0.263 0.000 1.052 299 V CB 1.364 32.992 31.823 -0.324 0.000 1.123 299 V HN 0.974 nan 8.190 nan 0.000 0.454 300 G N -0.410 108.435 108.800 0.075 0.000 2.525 300 G HA2 0.028 3.979 3.960 -0.016 0.000 0.685 300 G HA3 0.028 3.979 3.960 -0.016 0.000 0.685 300 G C -0.870 173.958 174.900 -0.121 0.000 1.290 300 G CA -0.105 45.117 45.100 0.204 0.000 0.915 300 G HN 1.942 nan 8.290 nan 0.000 0.548 301 H N 0.892 119.465 119.070 -0.829 0.000 3.138 301 H HA 0.244 4.788 4.556 -0.019 0.000 0.275 301 H C 1.557 176.568 175.328 -0.529 0.000 0.997 301 H CA 1.003 56.238 56.048 -1.355 0.000 1.460 301 H CB 0.777 29.703 29.762 -1.393 0.000 1.524 301 H HN 0.690 nan 8.280 nan 0.000 0.532 302 E N 2.780 122.838 120.200 -0.236 0.000 2.107 302 E HA -0.157 4.183 4.350 -0.016 0.000 0.191 302 E C 0.837 177.300 176.600 -0.229 0.000 0.982 302 E CA 0.873 57.198 56.400 -0.125 0.000 0.809 302 E CB 0.369 30.087 29.700 0.032 0.000 0.756 302 E HN 0.700 nan 8.360 nan 0.000 0.459 303 D N -0.368 119.799 120.400 -0.388 0.000 2.149 303 D HA -0.144 4.486 4.640 -0.016 0.000 0.198 303 D C 1.961 178.016 176.300 -0.407 0.000 0.990 303 D CA 2.015 55.811 54.000 -0.340 0.000 0.839 303 D CB -0.226 40.401 40.800 -0.289 0.000 0.948 303 D HN 0.343 nan 8.370 nan 0.000 0.460 304 T N -3.164 111.028 114.554 -0.602 0.000 3.037 304 T HA 0.315 4.656 4.350 -0.016 0.000 0.251 304 T C 1.149 175.677 174.700 -0.286 0.000 1.079 304 T CA 0.165 62.027 62.100 -0.397 0.000 1.067 304 T CB 0.362 69.009 68.868 -0.368 0.000 0.948 304 T HN 0.055 nan 8.240 nan 0.000 0.496 305 G N 0.111 108.759 108.800 -0.254 0.000 2.532 305 G HA2 0.526 4.476 3.960 -0.016 0.000 0.291 305 G HA3 0.526 4.476 3.960 -0.016 0.000 0.291 305 G C -0.959 173.817 174.900 -0.206 0.000 1.349 305 G CA -0.898 44.100 45.100 -0.170 0.000 1.038 305 G HN 0.475 nan 8.290 nan 0.000 0.518 306 H N -0.926 118.086 119.070 -0.097 0.000 2.679 306 H HA 0.370 4.917 4.556 -0.015 0.000 0.369 306 H C 1.135 176.368 175.328 -0.158 0.000 1.178 306 H CA 0.713 56.626 56.048 -0.226 0.000 1.419 306 H CB 0.989 30.409 29.762 -0.571 0.000 1.458 306 H HN 0.548 nan 8.280 nan 0.000 0.605 307 S N 1.443 117.115 115.700 -0.048 0.000 2.669 307 S HA 0.157 4.618 4.470 -0.016 0.000 0.270 307 S C 1.303 175.899 174.600 -0.006 0.000 1.225 307 S CA -0.879 57.308 58.200 -0.022 0.000 0.991 307 S CB 0.740 63.926 63.200 -0.023 0.000 0.987 307 S HN 0.614 nan 8.310 nan 0.000 0.552 308 L N 0.178 121.393 121.223 -0.012 0.000 2.083 308 L HA -0.110 4.220 4.340 -0.016 0.000 0.209 308 L C 2.682 179.540 176.870 -0.020 0.000 1.083 308 L CA 1.897 56.697 54.840 -0.067 0.000 0.752 308 L CB -0.882 41.005 42.059 -0.287 0.000 0.899 308 L HN 0.888 nan 8.230 nan 0.000 0.433 309 H N 0.508 119.524 119.070 -0.089 0.000 2.321 309 H HA -0.199 4.348 4.556 -0.015 0.000 0.300 309 H C 1.891 177.174 175.328 -0.075 0.000 1.087 309 H CA 1.982 57.986 56.048 -0.072 0.000 1.319 309 H CB 0.024 29.744 29.762 -0.070 0.000 1.379 309 H HN 0.219 nan 8.280 nan 0.000 0.501 310 D N -0.332 120.032 120.400 -0.061 0.000 2.203 310 D HA -0.203 4.428 4.640 -0.016 0.000 0.199 310 D C 1.099 177.232 176.300 -0.277 0.000 0.997 310 D CA 1.257 55.138 54.000 -0.198 0.000 0.863 310 D CB -0.301 40.348 40.800 -0.252 0.000 0.928 310 D HN 0.528 nan 8.370 nan 0.000 0.458 311 Y N 0.480 120.711 120.300 -0.114 0.000 2.461 311 Y HA 0.129 4.669 4.550 -0.017 0.000 0.277 311 Y C 1.925 177.752 175.900 -0.122 0.000 1.182 311 Y CA -0.489 57.540 58.100 -0.118 0.000 1.276 311 Y CB -0.125 38.283 38.460 -0.086 0.000 1.087 311 Y HN -0.135 nan 8.280 nan 0.000 0.519 312 K N 0.671 121.039 120.400 -0.053 0.000 2.052 312 K HA -0.274 4.037 4.320 -0.016 0.000 0.215 312 K C 1.725 178.308 176.600 -0.028 0.000 1.053 312 K CA 2.069 58.305 56.287 -0.085 0.000 0.934 312 K CB 0.128 32.495 32.500 -0.222 0.000 0.717 312 K HN 0.153 nan 8.250 nan 0.000 0.450 313 E N 0.112 120.292 120.200 -0.034 0.000 2.065 313 E HA -0.231 4.109 4.350 -0.016 0.000 0.201 313 E C 1.968 178.578 176.600 0.017 0.000 1.016 313 E CA 1.619 58.013 56.400 -0.009 0.000 0.818 313 E CB -0.487 29.204 29.700 -0.014 0.000 0.749 313 E HN 0.502 nan 8.360 nan 0.000 0.453 314 A N 0.850 123.691 122.820 0.035 0.000 1.898 314 A HA -0.083 4.228 4.320 -0.016 0.000 0.216 314 A C 2.374 179.977 177.584 0.031 0.000 1.181 314 A CA 0.989 53.040 52.037 0.024 0.000 0.620 314 A CB -0.596 18.414 19.000 0.017 0.000 0.819 314 A HN 0.201 nan 8.150 nan 0.000 0.442 315 L N -0.905 120.349 121.223 0.052 0.000 2.465 315 L HA -0.043 4.288 4.340 -0.016 0.000 0.224 315 L C 1.994 178.970 176.870 0.177 0.000 1.145 315 L CA 0.338 55.240 54.840 0.104 0.000 0.834 315 L CB -0.309 41.766 42.059 0.026 0.000 0.944 315 L HN 0.323 nan 8.230 nan 0.000 0.451 316 M N -0.999 118.663 119.600 0.103 0.000 2.502 316 M HA 0.059 4.529 4.480 -0.016 0.000 0.243 316 M C 2.107 178.452 176.300 0.074 0.000 1.130 316 M CA 0.669 56.027 55.300 0.096 0.000 1.055 316 M CB -0.248 32.385 32.600 0.055 0.000 1.457 316 M HN 0.170 nan 8.290 nan 0.000 0.488 317 I N 1.240 121.847 120.570 0.061 0.000 2.113 317 I HA -0.289 3.872 4.170 -0.016 0.000 0.242 317 I C -0.557 175.579 176.117 0.032 0.000 1.064 317 I CA 1.964 63.285 61.300 0.035 0.000 1.320 317 I CB -1.744 36.266 38.000 0.017 0.000 1.028 317 I HN 0.166 nan 8.210 nan 0.000 0.406 318 P HA -0.192 nan 4.420 nan 0.000 0.215 318 P C 1.489 178.800 177.300 0.018 0.000 1.157 318 P CA 1.991 65.099 63.100 0.014 0.000 0.868 318 P CB -0.072 31.620 31.700 -0.012 0.000 0.788 319 A N 0.066 122.911 122.820 0.041 0.000 1.908 319 A HA -0.241 4.070 4.320 -0.016 0.000 0.218 319 A C 2.096 179.697 177.584 0.027 0.000 1.181 319 A CA 1.903 53.962 52.037 0.038 0.000 0.627 319 A CB -1.183 17.853 19.000 0.060 0.000 0.818 319 A HN 0.152 nan 8.150 nan 0.000 0.445 320 K N -0.569 119.848 120.400 0.028 0.000 2.280 320 K HA -0.113 4.198 4.320 -0.016 0.000 0.202 320 K C 0.432 177.039 176.600 0.013 0.000 1.047 320 K CA 1.281 57.580 56.287 0.019 0.000 0.942 320 K CB -0.112 32.399 32.500 0.019 0.000 0.739 320 K HN 0.367 nan 8.250 nan 0.000 0.457 321 D N -0.493 119.914 120.400 0.011 0.000 2.339 321 D HA 0.064 4.695 4.640 -0.016 0.000 0.217 321 D C 0.678 176.980 176.300 0.003 0.000 1.050 321 D CA 0.377 54.380 54.000 0.005 0.000 0.856 321 D CB 0.571 41.373 40.800 0.002 0.000 0.922 321 D HN 0.290 nan 8.370 nan 0.000 0.518 322 G N 0.485 109.288 108.800 0.005 0.000 2.249 322 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.273 322 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.273 322 G C 0.158 175.056 174.900 -0.004 0.000 1.036 322 G CA 0.373 45.474 45.100 0.002 0.000 0.824 322 G HN 0.292 nan 8.290 nan 0.000 0.504 323 V N -0.328 119.581 119.914 -0.008 0.000 2.628 323 V HA 0.568 4.679 4.120 -0.016 0.000 0.306 323 V C 0.460 176.533 176.094 -0.033 0.000 1.045 323 V CA -0.935 61.354 62.300 -0.019 0.000 0.905 323 V CB 2.065 33.876 31.823 -0.020 0.000 0.997 323 V HN 0.349 nan 8.190 nan 0.000 0.436 324 K N 3.829 124.201 120.400 -0.045 0.000 2.268 324 K HA 0.492 4.803 4.320 -0.016 0.000 0.276 324 K C -1.117 175.411 176.600 -0.120 0.000 1.080 324 K CA -0.583 55.658 56.287 -0.077 0.000 0.910 324 K CB 0.808 33.272 32.500 -0.060 0.000 1.163 324 K HN 0.522 nan 8.250 nan 0.000 0.465 325 L N 7.573 128.666 121.223 -0.216 0.000 2.264 325 L HA 0.453 4.784 4.340 -0.016 0.000 0.287 325 L C -2.520 174.017 176.870 -0.554 0.000 1.039 325 L CA -2.117 52.536 54.840 -0.311 0.000 0.829 325 L CB 0.783 42.647 42.059 -0.325 0.000 1.211 325 L HN 0.525 nan 8.230 nan 0.000 0.427 326 P HA 0.158 nan 4.420 nan 0.000 0.269 326 P C -1.614 175.396 177.300 -0.483 0.000 1.209 326 P CA 0.330 63.208 63.100 -0.370 0.000 0.776 326 P CB 0.291 31.903 31.700 -0.147 0.000 0.876 327 Y N 0.831 120.841 120.300 -0.483 0.000 2.485 327 Y HA 0.523 5.064 4.550 -0.015 0.000 0.345 327 Y C 0.081 175.421 175.900 -0.934 0.000 0.998 327 Y CA -0.589 57.135 58.100 -0.627 0.000 1.059 327 Y CB 1.314 39.279 38.460 -0.826 0.000 1.234 327 Y HN 0.248 nan 8.280 nan 0.000 0.461 328 F N 1.984 121.794 119.950 -0.233 0.000 2.576 328 F HA 0.345 4.862 4.527 -0.017 0.000 0.365 328 F C -1.020 174.769 175.800 -0.018 0.000 1.506 328 F CA -0.809 57.132 58.000 -0.097 0.000 1.113 328 F CB -0.031 38.927 39.000 -0.071 0.000 1.293 328 F HN 0.223 nan 8.300 nan 0.000 0.540 329 F N 0.314 120.406 119.950 0.237 0.000 2.578 329 F HA 0.102 4.619 4.527 -0.017 0.000 0.381 329 F C 1.212 177.182 175.800 0.284 0.000 1.069 329 F CA -0.355 57.779 58.000 0.224 0.000 1.231 329 F CB -0.207 38.875 39.000 0.136 0.000 1.086 329 F HN 0.178 nan 8.300 nan 0.000 0.564 330 H N 1.849 121.174 119.070 0.425 0.000 3.034 330 H HA 0.417 4.964 4.556 -0.016 0.000 0.324 330 H C -0.071 175.459 175.328 0.337 0.000 1.015 330 H CA 0.514 56.819 56.048 0.429 0.000 1.429 330 H CB 0.160 30.181 29.762 0.433 0.000 1.429 330 H HN 0.701 nan 8.280 nan 0.000 0.585 331 A N 1.709 124.759 122.820 0.384 0.000 2.513 331 A HA 0.532 4.843 4.320 -0.016 0.000 0.296 331 A C 0.732 178.454 177.584 0.230 0.000 1.052 331 A CA -0.305 51.886 52.037 0.257 0.000 0.714 331 A CB 0.746 19.872 19.000 0.209 0.000 1.279 331 A HN 1.141 nan 8.150 nan 0.000 0.397 332 G N 0.998 109.906 108.800 0.181 0.000 2.198 332 G HA2 -0.218 3.733 3.960 -0.016 0.000 0.260 332 G HA3 -0.218 3.733 3.960 -0.016 0.000 0.260 332 G C 0.184 175.216 174.900 0.219 0.000 1.025 332 G CA 0.679 45.890 45.100 0.184 0.000 0.769 332 G HN 1.062 nan 8.290 nan 0.000 0.507 333 E N 0.727 121.029 120.200 0.170 0.000 2.222 333 E HA 0.383 4.724 4.350 -0.016 0.000 0.312 333 E C 0.286 176.868 176.600 -0.030 0.000 1.263 333 E CA 0.610 57.032 56.400 0.037 0.000 1.356 333 E CB -0.129 29.547 29.700 -0.040 0.000 1.180 333 E HN 0.290 nan 8.360 nan 0.000 0.494 334 T N 0.572 115.120 114.554 -0.009 0.000 2.853 334 T HA 0.126 4.466 4.350 -0.016 0.000 0.311 334 T C -0.121 174.564 174.700 -0.026 0.000 1.307 334 T CA -0.728 61.366 62.100 -0.011 0.000 1.019 334 T CB 1.548 70.508 68.868 0.155 0.000 1.264 334 T HN 0.088 nan 8.240 nan 0.000 0.497 335 D N 1.060 121.337 120.400 -0.205 0.000 2.333 335 D HA 0.117 4.747 4.640 -0.016 0.000 0.208 335 D C 0.126 176.282 176.300 -0.240 0.000 0.984 335 D CA 0.336 54.194 54.000 -0.238 0.000 0.873 335 D CB 0.213 40.741 40.800 -0.453 0.000 0.935 335 D HN 0.511 nan 8.370 nan 0.000 0.521 336 W N 1.797 123.125 121.300 0.046 0.000 2.170 336 W HA 0.240 4.911 4.660 0.018 0.000 0.336 336 W C 0.914 177.468 176.519 0.060 0.000 1.283 336 W CA -0.498 56.868 57.345 0.035 0.000 1.224 336 W CB 0.633 30.099 29.460 0.010 0.000 1.132 336 W HN -0.284 nan 8.180 nan 0.000 0.571 337 Q N 1.146 121.130 119.800 0.307 0.000 2.323 337 Q HA 0.440 4.771 4.340 -0.016 0.000 0.271 337 Q C 0.556 176.651 176.000 0.159 0.000 1.048 337 Q CA 0.079 55.991 55.803 0.182 0.000 0.792 337 Q CB 1.772 30.552 28.738 0.070 0.000 1.280 337 Q HN 0.871 nan 8.270 nan 0.000 0.441 338 G N 2.179 111.080 108.800 0.167 0.000 2.143 338 G HA2 -0.300 3.650 3.960 -0.016 0.000 0.248 338 G HA3 -0.300 3.650 3.960 -0.016 0.000 0.248 338 G C 0.112 175.061 174.900 0.081 0.000 0.991 338 G CA 0.740 45.917 45.100 0.128 0.000 0.689 338 G HN 0.840 nan 8.290 nan 0.000 0.522 339 T N -2.965 111.642 114.554 0.087 0.000 2.893 339 T HA 0.689 5.030 4.350 -0.016 0.000 0.279 339 T C 1.875 176.567 174.700 -0.014 0.000 0.991 339 T CA 0.846 62.947 62.100 0.002 0.000 0.950 339 T CB 1.255 70.093 68.868 -0.050 0.000 1.223 339 T HN 1.044 nan 8.240 nan 0.000 0.585 340 S N -0.267 115.395 115.700 -0.065 0.000 2.447 340 S HA -0.041 4.420 4.470 -0.016 0.000 0.233 340 S C 1.864 176.435 174.600 -0.048 0.000 1.006 340 S CA 0.583 58.739 58.200 -0.073 0.000 0.957 340 S CB -1.017 62.124 63.200 -0.098 0.000 0.773 340 S HN 0.646 nan 8.310 nan 0.000 0.507 341 I N 3.126 123.684 120.570 -0.021 0.000 2.235 341 I HA -0.102 4.059 4.170 -0.016 0.000 0.241 341 I C 2.321 178.469 176.117 0.051 0.000 1.085 341 I CA 1.349 62.658 61.300 0.015 0.000 1.378 341 I CB -0.435 37.593 38.000 0.046 0.000 1.076 341 I HN 0.309 nan 8.210 nan 0.000 0.415 342 D N 1.203 121.658 120.400 0.091 0.000 2.312 342 D HA -0.158 4.473 4.640 -0.016 0.000 0.211 342 D C 1.971 178.237 176.300 -0.056 0.000 0.964 342 D CA 0.722 54.779 54.000 0.096 0.000 0.877 342 D CB -0.513 40.432 40.800 0.243 0.000 0.924 342 D HN 0.314 nan 8.370 nan 0.000 0.515 343 R N 0.225 120.679 120.500 -0.076 0.000 2.237 343 R HA 0.019 4.350 4.340 -0.016 0.000 0.219 343 R C 1.505 177.746 176.300 -0.098 0.000 1.080 343 R CA 0.257 56.272 56.100 -0.142 0.000 0.995 343 R CB -0.212 30.023 30.300 -0.108 0.000 0.875 343 R HN 0.160 nan 8.270 nan 0.000 0.462 344 N N 1.152 119.822 118.700 -0.051 0.000 2.258 344 N HA -0.174 4.556 4.740 -0.016 0.000 0.187 344 N C 1.676 177.174 175.510 -0.019 0.000 1.012 344 N CA 1.186 54.214 53.050 -0.037 0.000 0.870 344 N CB -0.117 38.368 38.487 -0.003 0.000 0.977 344 N HN 0.308 nan 8.380 nan 0.000 0.434 345 I N 0.261 120.825 120.570 -0.011 0.000 2.142 345 I HA -0.251 3.910 4.170 -0.016 0.000 0.240 345 I C 2.281 178.403 176.117 0.009 0.000 1.078 345 I CA 0.646 61.961 61.300 0.025 0.000 1.343 345 I CB -0.333 37.677 38.000 0.016 0.000 1.046 345 I HN 0.068 nan 8.210 nan 0.000 0.405 346 L N 1.044 122.228 121.223 -0.065 0.000 2.013 346 L HA -0.271 4.060 4.340 -0.016 0.000 0.212 346 L C 1.971 178.824 176.870 -0.029 0.000 1.073 346 L CA 2.093 56.894 54.840 -0.066 0.000 0.753 346 L CB -0.819 41.166 42.059 -0.122 0.000 0.890 346 L HN 0.204 nan 8.230 nan 0.000 0.432 347 D N -0.394 119.985 120.400 -0.035 0.000 2.183 347 D HA -0.075 4.555 4.640 -0.016 0.000 0.203 347 D C 2.179 178.471 176.300 -0.014 0.000 0.969 347 D CA 1.256 55.241 54.000 -0.025 0.000 0.842 347 D CB -0.020 40.757 40.800 -0.039 0.000 0.957 347 D HN 0.532 nan 8.370 nan 0.000 0.484 348 A N 0.963 123.786 122.820 0.005 0.000 1.877 348 A HA -0.160 4.151 4.320 -0.016 0.000 0.216 348 A C 2.089 179.818 177.584 0.241 0.000 1.186 348 A CA 0.932 53.068 52.037 0.164 0.000 0.620 348 A CB -0.567 18.582 19.000 0.248 0.000 0.822 348 A HN 0.132 nan 8.150 nan 0.000 0.443 349 L N -0.793 120.540 121.223 0.184 0.000 2.046 349 L HA -0.125 4.206 4.340 -0.016 0.000 0.208 349 L C 2.532 179.531 176.870 0.216 0.000 1.077 349 L CA 1.619 56.598 54.840 0.233 0.000 0.747 349 L CB -0.970 41.257 42.059 0.280 0.000 0.896 349 L HN 0.325 nan 8.230 nan 0.000 0.432 350 M N -1.275 118.397 119.600 0.120 0.000 2.358 350 M HA -0.125 4.346 4.480 -0.016 0.000 0.264 350 M C 1.837 178.221 176.300 0.141 0.000 1.064 350 M CA 1.225 56.582 55.300 0.095 0.000 1.093 350 M CB -0.941 31.681 32.600 0.035 0.000 1.401 350 M HN 0.169 nan 8.290 nan 0.000 0.440 351 L N 0.470 121.806 121.223 0.189 0.000 2.629 351 L HA 0.092 4.422 4.340 -0.016 0.000 0.230 351 L C -0.018 177.045 176.870 0.321 0.000 1.151 351 L CA -0.236 54.767 54.840 0.273 0.000 0.924 351 L CB -0.468 41.789 42.059 0.331 0.000 1.137 351 L HN 0.368 nan 8.230 nan 0.000 0.457 352 N N -0.256 118.582 118.700 0.231 0.000 2.740 352 N HA -0.180 4.551 4.740 -0.016 0.000 0.248 352 N C 0.455 176.037 175.510 0.120 0.000 1.062 352 N CA 1.072 54.217 53.050 0.159 0.000 0.704 352 N CB -1.694 36.857 38.487 0.108 0.000 0.968 352 N HN 0.269 nan 8.380 nan 0.000 0.547 353 T N -0.471 114.185 114.554 0.169 0.000 2.934 353 T HA 0.085 4.426 4.350 -0.016 0.000 0.306 353 T C 1.627 176.273 174.700 -0.090 0.000 1.042 353 T CA 0.865 62.995 62.100 0.049 0.000 1.145 353 T CB 0.601 69.583 68.868 0.191 0.000 0.982 353 T HN 0.314 nan 8.240 nan 0.000 0.544 354 T N 5.794 120.151 114.554 -0.329 0.000 2.809 354 T HA 0.109 4.450 4.350 -0.016 0.000 0.260 354 T C 0.910 175.540 174.700 -0.117 0.000 1.039 354 T CA 1.018 62.945 62.100 -0.289 0.000 1.141 354 T CB 0.076 68.614 68.868 -0.551 0.000 0.869 354 T HN 0.494 nan 8.240 nan 0.000 0.437 355 R N -0.267 120.185 120.500 -0.080 0.000 2.837 355 R HA 0.640 4.971 4.340 -0.016 0.000 0.271 355 R C -1.366 174.999 176.300 0.109 0.000 0.993 355 R CA -0.769 55.370 56.100 0.066 0.000 0.931 355 R CB 1.940 32.361 30.300 0.201 0.000 1.206 355 R HN 0.119 nan 8.270 nan 0.000 0.474 356 I N 0.862 121.498 120.570 0.110 0.000 2.339 356 I HA 0.266 4.427 4.170 -0.016 0.000 0.290 356 I C 0.696 176.891 176.117 0.129 0.000 0.994 356 I CA -0.446 60.948 61.300 0.157 0.000 1.191 356 I CB 1.909 40.000 38.000 0.151 0.000 1.343 356 I HN 0.659 nan 8.210 nan 0.000 0.458 357 G N 4.639 113.529 108.800 0.150 0.000 2.360 357 G HA2 0.269 4.220 3.960 -0.016 0.000 0.279 357 G HA3 0.269 4.220 3.960 -0.016 0.000 0.279 357 G C 0.443 175.356 174.900 0.021 0.000 1.189 357 G CA 0.273 45.369 45.100 -0.007 0.000 0.941 357 G HN 0.952 nan 8.290 nan 0.000 0.445 358 H N 2.113 121.147 119.070 -0.059 0.000 4.806 358 H HA -0.293 4.252 4.556 -0.017 0.000 0.061 358 H C 2.178 177.585 175.328 0.132 0.000 0.604 358 H CA 2.065 58.137 56.048 0.041 0.000 0.938 358 H CB -1.494 28.324 29.762 0.093 0.000 0.431 358 H HN 1.872 nan 8.280 nan 0.000 0.803 359 G N 1.451 110.424 108.800 0.288 0.000 2.321 359 G HA2 -0.352 3.599 3.960 -0.016 0.000 0.287 359 G HA3 -0.352 3.599 3.960 -0.016 0.000 0.287 359 G C 0.752 175.783 174.900 0.218 0.000 1.018 359 G CA 1.205 46.434 45.100 0.215 0.000 0.855 359 G HN 0.576 nan 8.290 nan 0.000 0.507 360 F N 0.728 120.749 119.950 0.118 0.000 2.154 360 F HA 0.024 4.511 4.527 -0.067 0.000 0.301 360 F C 2.420 178.230 175.800 0.017 0.000 1.087 360 F CA 2.370 60.400 58.000 0.050 0.000 1.274 360 F CB -0.007 38.997 39.000 0.007 0.000 1.009 360 F HN 0.354 nan 8.300 nan 0.000 0.485 361 A N 0.038 122.995 122.820 0.229 0.000 2.302 361 A HA 0.123 4.433 4.320 -0.016 0.000 0.219 361 A C 2.034 179.705 177.584 0.145 0.000 1.243 361 A CA -0.012 52.124 52.037 0.164 0.000 0.856 361 A CB -0.895 18.264 19.000 0.265 0.000 0.893 361 A HN 0.532 nan 8.150 nan 0.000 0.491 362 L N 0.348 121.613 121.223 0.071 0.000 2.012 362 L HA -0.185 4.145 4.340 -0.016 0.000 0.210 362 L C 2.805 179.684 176.870 0.015 0.000 1.073 362 L CA 2.197 57.072 54.840 0.060 0.000 0.748 362 L CB -0.326 41.721 42.059 -0.020 0.000 0.891 362 L HN 0.629 nan 8.230 nan 0.000 0.431 363 S N -1.250 114.401 115.700 -0.082 0.000 2.537 363 S HA -0.170 4.290 4.470 -0.016 0.000 0.240 363 S C 1.572 176.115 174.600 -0.095 0.000 0.981 363 S CA 0.708 58.844 58.200 -0.107 0.000 0.948 363 S CB -0.312 62.799 63.200 -0.147 0.000 0.759 363 S HN 0.455 nan 8.310 nan 0.000 0.531 364 K N 0.098 120.443 120.400 -0.092 0.000 2.404 364 K HA 0.125 4.436 4.320 -0.016 0.000 0.194 364 K C -0.475 175.903 176.600 -0.370 0.000 1.023 364 K CA 0.304 56.465 56.287 -0.210 0.000 1.094 364 K CB 0.093 32.453 32.500 -0.233 0.000 0.841 364 K HN 0.565 nan 8.250 nan 0.000 0.523 365 H N 0.387 119.444 119.070 -0.022 0.000 2.541 365 H HA 0.110 4.657 4.556 -0.015 0.000 0.246 365 H C -1.905 173.421 175.328 -0.003 0.000 1.341 365 H CA -1.822 54.223 56.048 -0.005 0.000 1.469 365 H CB 1.085 30.853 29.762 0.011 0.000 1.472 365 H HN -0.043 nan 8.280 nan 0.000 0.503 366 P HA -0.225 nan 4.420 nan 0.000 0.216 366 P C 1.412 178.753 177.300 0.068 0.000 1.150 366 P CA 1.418 64.536 63.100 0.030 0.000 0.837 366 P CB 0.417 32.115 31.700 -0.003 0.000 0.786 367 A N -0.082 122.789 122.820 0.086 0.000 1.898 367 A HA -0.091 4.220 4.320 -0.016 0.000 0.216 367 A C 2.469 180.139 177.584 0.143 0.000 1.181 367 A CA 1.771 53.867 52.037 0.099 0.000 0.620 367 A CB -1.579 17.463 19.000 0.071 0.000 0.819 367 A HN 0.061 nan 8.150 nan 0.000 0.442 368 V N 0.245 120.241 119.914 0.137 0.000 2.343 368 V HA -0.251 3.860 4.120 -0.016 0.000 0.247 368 V C 2.608 178.837 176.094 0.225 0.000 1.051 368 V CA 2.189 64.583 62.300 0.157 0.000 1.036 368 V CB -0.905 30.965 31.823 0.080 0.000 0.654 368 V HN 0.655 nan 8.190 nan 0.000 0.451 369 R N 0.149 120.754 120.500 0.174 0.000 2.080 369 R HA -0.199 4.132 4.340 -0.016 0.000 0.236 369 R C 2.391 178.862 176.300 0.284 0.000 1.137 369 R CA 2.333 58.535 56.100 0.170 0.000 0.943 369 R CB -0.607 29.716 30.300 0.038 0.000 0.846 369 R HN 0.528 nan 8.270 nan 0.000 0.431 370 T N 0.070 114.753 114.554 0.215 0.000 2.684 370 T HA -0.216 4.124 4.350 -0.016 0.000 0.267 370 T C 1.426 176.344 174.700 0.363 0.000 1.036 370 T CA 1.694 63.940 62.100 0.243 0.000 1.148 370 T CB -0.504 68.456 68.868 0.153 0.000 0.863 370 T HN 0.420 nan 8.240 nan 0.000 0.436 371 Y N 1.809 122.225 120.300 0.193 0.000 2.145 371 Y HA -0.195 4.344 4.550 -0.017 0.000 0.286 371 Y C 2.846 178.847 175.900 0.168 0.000 1.145 371 Y CA 1.762 59.958 58.100 0.161 0.000 1.148 371 Y CB -0.401 38.125 38.460 0.111 0.000 0.981 371 Y HN 0.252 nan 8.280 nan 0.000 0.507 372 S N -0.576 115.292 115.700 0.279 0.000 2.368 372 S HA -0.285 4.175 4.470 -0.016 0.000 0.225 372 S C 1.896 176.552 174.600 0.094 0.000 1.030 372 S CA 1.333 59.637 58.200 0.173 0.000 0.999 372 S CB -1.129 62.242 63.200 0.284 0.000 0.844 372 S HN 0.725 nan 8.310 nan 0.000 0.459 373 W N 2.054 123.359 121.300 0.008 0.000 2.358 373 W HA 0.016 4.667 4.660 -0.015 0.000 0.303 373 W C 2.252 178.706 176.519 -0.109 0.000 1.208 373 W CA 1.682 58.957 57.345 -0.117 0.000 1.274 373 W CB -0.237 29.219 29.460 -0.007 0.000 1.138 373 W HN 0.237 nan 8.180 nan 0.000 0.515 374 K N -0.134 120.299 120.400 0.055 0.000 2.057 374 K HA -0.144 4.167 4.320 -0.016 0.000 0.207 374 K C 1.744 178.164 176.600 -0.300 0.000 1.049 374 K CA 1.228 57.410 56.287 -0.175 0.000 0.931 374 K CB -0.206 32.308 32.500 0.024 0.000 0.714 374 K HN -0.098 nan 8.250 nan 0.000 0.440 375 K N 1.087 121.292 120.400 -0.325 0.000 2.505 375 K HA -0.051 4.260 4.320 -0.016 0.000 0.192 375 K C -0.326 176.145 176.600 -0.216 0.000 1.025 375 K CA 0.304 56.413 56.287 -0.298 0.000 1.086 375 K CB -0.065 32.206 32.500 -0.381 0.000 0.840 375 K HN 0.110 nan 8.250 nan 0.000 0.514 376 D N 1.151 121.398 120.400 -0.256 0.000 2.686 376 D HA -0.185 4.446 4.640 -0.016 0.000 0.235 376 D C -0.918 175.291 176.300 -0.151 0.000 1.160 376 D CA 0.414 54.287 54.000 -0.211 0.000 0.645 376 D CB -0.683 40.035 40.800 -0.137 0.000 1.039 376 D HN 0.091 nan 8.370 nan 0.000 0.423 377 I N 1.596 122.067 120.570 -0.165 0.000 2.307 377 I HA 0.311 4.471 4.170 -0.016 0.000 0.289 377 I C -1.778 174.219 176.117 -0.200 0.000 1.021 377 I CA -2.027 59.189 61.300 -0.141 0.000 1.224 377 I CB 0.733 38.710 38.000 -0.038 0.000 1.376 377 I HN -0.025 nan 8.210 nan 0.000 0.470 378 P HA 0.367 nan 4.420 nan 0.000 0.276 378 P C -0.415 176.813 177.300 -0.120 0.000 1.244 378 P CA -0.431 62.422 63.100 -0.412 0.000 0.801 378 P CB 1.356 32.515 31.700 -0.901 0.000 1.006 379 I N -2.016 118.545 120.570 -0.015 0.000 2.488 379 I HA 0.466 4.627 4.170 -0.016 0.000 0.299 379 I C -0.196 175.914 176.117 -0.012 0.000 0.984 379 I CA -0.866 60.454 61.300 0.033 0.000 1.250 379 I CB 1.111 39.164 38.000 0.089 0.000 1.389 379 I HN 0.171 nan 8.210 nan 0.000 0.488 380 E N 5.109 125.291 120.200 -0.029 0.000 2.014 380 E HA 0.306 4.647 4.350 -0.016 0.000 0.275 380 E C -0.660 175.831 176.600 -0.181 0.000 0.997 380 E CA -0.615 55.735 56.400 -0.083 0.000 0.804 380 E CB 1.856 31.531 29.700 -0.042 0.000 1.090 380 E HN 0.563 nan 8.360 nan 0.000 0.401 381 V N 3.105 122.953 119.914 -0.110 0.000 2.432 381 V HA 0.282 4.393 4.120 -0.016 0.000 0.275 381 V C -0.683 175.344 176.094 -0.111 0.000 1.043 381 V CA -0.388 61.862 62.300 -0.083 0.000 0.925 381 V CB 0.727 32.516 31.823 -0.057 0.000 0.985 381 V HN 0.792 nan 8.190 nan 0.000 0.466 382 C N 9.195 128.462 119.300 -0.056 0.000 2.816 382 C HA 0.454 4.905 4.460 -0.016 0.000 0.255 382 C C -0.895 174.110 174.990 0.025 0.000 1.141 382 C CA -0.697 58.315 59.018 -0.010 0.000 1.554 382 C CB 0.573 28.319 27.740 0.011 0.000 1.778 382 C HN 0.855 nan 8.230 nan 0.000 0.429 383 P HA -0.109 nan 4.420 nan 0.000 0.216 383 P C 1.506 178.731 177.300 -0.125 0.000 1.153 383 P CA 1.533 64.570 63.100 -0.105 0.000 0.848 383 P CB 0.433 32.029 31.700 -0.173 0.000 0.787 384 I N -0.139 120.307 120.570 -0.206 0.000 2.226 384 I HA -0.209 3.951 4.170 -0.016 0.000 0.245 384 I C 2.819 178.571 176.117 -0.609 0.000 1.100 384 I CA 1.593 62.642 61.300 -0.417 0.000 1.374 384 I CB -0.800 36.867 38.000 -0.556 0.000 1.057 384 I HN 0.045 nan 8.210 nan 0.000 0.413 385 S N 1.204 116.606 115.700 -0.498 0.000 2.359 385 S HA -0.255 4.205 4.470 -0.016 0.000 0.224 385 S C 1.711 176.046 174.600 -0.442 0.000 1.035 385 S CA 2.278 60.114 58.200 -0.606 0.000 1.018 385 S CB -0.615 62.606 63.200 0.034 0.000 0.876 385 S HN 0.501 nan 8.310 nan 0.000 0.448 386 N N 0.263 118.839 118.700 -0.207 0.000 2.166 386 N HA -0.157 4.573 4.740 -0.016 0.000 0.186 386 N C 2.093 177.448 175.510 -0.258 0.000 1.019 386 N CA 1.273 54.212 53.050 -0.185 0.000 0.856 386 N CB -0.184 38.356 38.487 0.088 0.000 0.993 386 N HN 0.572 nan 8.380 nan 0.000 0.426 387 Q N 0.839 120.469 119.800 -0.283 0.000 2.049 387 Q HA -0.067 4.263 4.340 -0.016 0.000 0.198 387 Q C 2.042 177.746 176.000 -0.494 0.000 0.971 387 Q CA 1.002 56.597 55.803 -0.347 0.000 0.833 387 Q CB 0.199 28.718 28.738 -0.365 0.000 0.896 387 Q HN 0.152 nan 8.270 nan 0.000 0.434 388 V N 1.172 120.706 119.914 -0.633 0.000 2.343 388 V HA -0.242 3.869 4.120 -0.016 0.000 0.247 388 V C 2.050 177.868 176.094 -0.461 0.000 1.051 388 V CA 1.399 63.329 62.300 -0.617 0.000 1.036 388 V CB -0.352 31.007 31.823 -0.773 0.000 0.654 388 V HN 0.404 nan 8.190 nan 0.000 0.451 389 L N -0.552 120.369 121.223 -0.504 0.000 2.627 389 L HA 0.117 4.447 4.340 -0.016 0.000 0.233 389 L C 1.069 177.789 176.870 -0.249 0.000 1.144 389 L CA 0.348 54.931 54.840 -0.430 0.000 0.892 389 L CB -0.509 41.257 42.059 -0.489 0.000 1.039 389 L HN 0.388 nan 8.230 nan 0.000 0.442 390 K N -1.888 118.369 120.400 -0.238 0.000 3.339 390 K HA -0.201 4.110 4.320 -0.016 0.000 0.299 390 K C 0.839 177.332 176.600 -0.179 0.000 1.270 390 K CA 0.016 56.210 56.287 -0.155 0.000 0.875 390 K CB -1.321 31.140 32.500 -0.066 0.000 1.298 390 K HN 0.085 nan 8.250 nan 0.000 0.485 391 L N -0.123 120.933 121.223 -0.278 0.000 2.201 391 L HA 0.066 4.396 4.340 -0.016 0.000 0.212 391 L C 0.856 177.586 176.870 -0.234 0.000 1.105 391 L CA 1.354 55.943 54.840 -0.418 0.000 0.775 391 L CB 0.155 41.681 42.059 -0.888 0.000 0.913 391 L HN 0.261 nan 8.230 nan 0.000 0.440 392 V N -2.172 117.661 119.914 -0.134 0.000 2.852 392 V HA 0.240 4.351 4.120 -0.016 0.000 0.300 392 V C 0.737 176.805 176.094 -0.044 0.000 1.205 392 V CA -0.146 62.142 62.300 -0.020 0.000 0.940 392 V CB 2.126 34.008 31.823 0.098 0.000 1.047 392 V HN 0.038 nan 8.190 nan 0.000 0.429 393 S N 3.073 118.759 115.700 -0.023 0.000 2.325 393 S HA 0.014 4.475 4.470 -0.016 0.000 0.214 393 S C 0.511 175.104 174.600 -0.012 0.000 1.031 393 S CA 1.338 59.524 58.200 -0.023 0.000 0.972 393 S CB -0.008 63.196 63.200 0.007 0.000 0.908 393 S HN 0.894 nan 8.310 nan 0.000 0.453 394 D N 0.768 121.182 120.400 0.023 0.000 2.329 394 D HA 0.240 4.870 4.640 -0.016 0.000 0.232 394 D C 0.634 176.974 176.300 0.066 0.000 1.088 394 D CA -0.169 53.861 54.000 0.049 0.000 0.835 394 D CB 0.807 41.645 40.800 0.064 0.000 1.078 394 D HN 0.085 nan 8.370 nan 0.000 0.495 395 L N 3.524 124.787 121.223 0.066 0.000 2.456 395 L HA -0.016 4.314 4.340 -0.016 0.000 0.224 395 L C 2.339 179.279 176.870 0.115 0.000 1.148 395 L CA 0.451 55.351 54.840 0.100 0.000 0.825 395 L CB -0.072 42.016 42.059 0.049 0.000 0.937 395 L HN 0.314 nan 8.230 nan 0.000 0.450 396 R N 0.137 120.710 120.500 0.121 0.000 2.152 396 R HA -0.139 4.192 4.340 -0.016 0.000 0.232 396 R C 1.236 177.581 176.300 0.076 0.000 1.117 396 R CA 1.324 57.495 56.100 0.117 0.000 0.981 396 R CB -0.345 30.040 30.300 0.142 0.000 0.870 396 R HN 0.504 nan 8.270 nan 0.000 0.451 397 N N -0.150 118.592 118.700 0.071 0.000 2.314 397 N HA -0.048 4.683 4.740 -0.016 0.000 0.200 397 N C -0.232 175.292 175.510 0.022 0.000 1.135 397 N CA -0.209 52.861 53.050 0.034 0.000 0.835 397 N CB 0.189 38.688 38.487 0.020 0.000 0.989 397 N HN 0.151 nan 8.380 nan 0.000 0.478 398 H N 2.243 121.297 119.070 -0.025 0.000 2.886 398 H HA 0.029 4.591 4.556 0.010 0.000 0.329 398 H C -1.447 173.781 175.328 -0.167 0.000 1.044 398 H CA -1.147 54.864 56.048 -0.063 0.000 1.456 398 H CB 1.279 31.031 29.762 -0.017 0.000 1.464 398 H HN 0.152 nan 8.280 nan 0.000 0.573 399 P HA -0.131 nan 4.420 nan 0.000 0.225 399 P C 1.431 178.651 177.300 -0.134 0.000 1.148 399 P CA 0.460 63.352 63.100 -0.346 0.000 0.779 399 P CB 0.356 31.636 31.700 -0.700 0.000 0.780 400 V N 0.330 120.314 119.914 0.116 0.000 2.970 400 V HA -0.135 3.975 4.120 -0.016 0.000 0.260 400 V C 2.694 178.791 176.094 0.005 0.000 1.100 400 V CA 1.463 63.800 62.300 0.062 0.000 1.122 400 V CB -1.431 30.438 31.823 0.076 0.000 0.721 400 V HN 0.105 nan 8.190 nan 0.000 0.483 401 A N 0.077 122.905 122.820 0.014 0.000 1.917 401 A HA -0.287 4.023 4.320 -0.016 0.000 0.219 401 A C 2.411 179.980 177.584 -0.025 0.000 1.182 401 A CA 2.742 54.773 52.037 -0.010 0.000 0.633 401 A CB -0.948 18.049 19.000 -0.004 0.000 0.819 401 A HN 0.477 nan 8.150 nan 0.000 0.448 402 T N -0.126 114.401 114.554 -0.044 0.000 2.821 402 T HA -0.067 4.274 4.350 -0.016 0.000 0.267 402 T C 1.678 176.347 174.700 -0.051 0.000 1.046 402 T CA 1.388 63.454 62.100 -0.056 0.000 1.139 402 T CB -0.236 68.584 68.868 -0.080 0.000 0.871 402 T HN 0.214 nan 8.240 nan 0.000 0.454 403 L N 0.637 121.828 121.223 -0.054 0.000 2.109 403 L HA 0.174 4.505 4.340 -0.016 0.000 0.207 403 L C 2.355 179.252 176.870 0.045 0.000 1.086 403 L CA 1.474 56.295 54.840 -0.032 0.000 0.760 403 L CB -0.911 41.098 42.059 -0.084 0.000 0.910 403 L HN 0.324 nan 8.230 nan 0.000 0.437 404 M N -1.280 118.335 119.600 0.025 0.000 2.159 404 M HA -0.160 4.311 4.480 -0.016 0.000 0.263 404 M C 2.267 178.585 176.300 0.030 0.000 1.063 404 M CA 1.687 57.009 55.300 0.036 0.000 1.110 404 M CB -0.515 32.094 32.600 0.015 0.000 1.374 404 M HN 0.265 nan 8.290 nan 0.000 0.411 405 A N 0.128 122.952 122.820 0.006 0.000 2.070 405 A HA -0.126 4.185 4.320 -0.016 0.000 0.220 405 A C 2.042 179.624 177.584 -0.004 0.000 1.159 405 A CA 1.966 54.000 52.037 -0.005 0.000 0.656 405 A CB -0.939 18.048 19.000 -0.022 0.000 0.800 405 A HN 0.602 nan 8.150 nan 0.000 0.453 406 T N -5.054 109.504 114.554 0.005 0.000 3.129 406 T HA 0.434 4.775 4.350 -0.016 0.000 0.267 406 T C 1.085 175.819 174.700 0.056 0.000 1.018 406 T CA 0.895 62.993 62.100 -0.003 0.000 0.903 406 T CB -0.058 68.776 68.868 -0.056 0.000 1.067 406 T HN 1.655 nan 8.240 nan 0.000 0.549 407 G N 1.693 110.546 108.800 0.089 0.000 2.273 407 G HA2 -0.289 3.662 3.960 -0.016 0.000 0.280 407 G HA3 -0.289 3.662 3.960 -0.016 0.000 0.280 407 G C -0.116 174.904 174.900 0.201 0.000 1.047 407 G CA 0.270 45.447 45.100 0.129 0.000 0.869 407 G HN 0.960 nan 8.290 nan 0.000 0.502 408 H N 1.254 120.394 119.070 0.117 0.000 2.897 408 H HA 0.380 4.930 4.556 -0.010 0.000 0.347 408 H C -1.600 173.808 175.328 0.133 0.000 1.068 408 H CA -0.142 56.011 56.048 0.176 0.000 1.426 408 H CB 0.858 30.679 29.762 0.098 0.000 1.410 408 H HN 0.189 nan 8.280 nan 0.000 0.597 409 P HA 0.036 nan 4.420 nan 0.000 0.271 409 P C -0.849 176.374 177.300 -0.130 0.000 1.233 409 P CA 0.284 63.275 63.100 -0.182 0.000 0.764 409 P CB 0.165 31.651 31.700 -0.357 0.000 0.825 410 M N 2.447 122.016 119.600 -0.052 0.000 2.534 410 M HA 0.635 5.105 4.480 -0.016 0.000 0.280 410 M C -1.472 174.826 176.300 -0.003 0.000 1.217 410 M CA -1.210 54.073 55.300 -0.028 0.000 0.893 410 M CB 2.400 35.025 32.600 0.042 0.000 1.730 410 M HN 0.064 nan 8.290 nan 0.000 0.483 411 V N 0.056 119.960 119.914 -0.016 0.000 2.914 411 V HA 0.758 4.869 4.120 -0.016 0.000 0.314 411 V C -0.896 175.168 176.094 -0.050 0.000 1.084 411 V CA -0.803 61.502 62.300 0.007 0.000 0.963 411 V CB 2.119 33.983 31.823 0.068 0.000 1.025 411 V HN 0.835 nan 8.190 nan 0.000 0.432 412 I N 2.563 123.076 120.570 -0.095 0.000 2.392 412 I HA 0.753 4.914 4.170 -0.016 0.000 0.295 412 I C 0.355 176.471 176.117 -0.002 0.000 0.985 412 I CA 0.279 61.478 61.300 -0.169 0.000 1.221 412 I CB 1.154 38.824 38.000 -0.550 0.000 1.366 412 I HN 0.985 nan 8.210 nan 0.000 0.467 413 S N 2.488 118.204 115.700 0.026 0.000 2.794 413 S HA 0.569 5.030 4.470 -0.016 0.000 0.299 413 S C 0.508 175.210 174.600 0.170 0.000 1.179 413 S CA 0.110 58.398 58.200 0.146 0.000 0.838 413 S CB 1.704 65.001 63.200 0.162 0.000 1.206 413 S HN 0.673 nan 8.310 nan 0.000 0.523 414 S N 0.428 116.290 115.700 0.269 0.000 2.520 414 S HA 0.263 4.724 4.470 -0.016 0.000 0.219 414 S C 0.646 175.477 174.600 0.385 0.000 1.028 414 S CA 0.888 59.270 58.200 0.303 0.000 0.921 414 S CB -0.056 63.340 63.200 0.327 0.000 0.844 414 S HN 0.788 nan 8.310 nan 0.000 0.495 415 D N 2.343 122.988 120.400 0.408 0.000 4.295 415 D HA -0.206 4.425 4.640 -0.016 0.000 0.191 415 D C -1.152 175.474 176.300 0.544 0.000 1.005 415 D CA 2.384 56.726 54.000 0.569 0.000 2.235 415 D CB -1.603 39.567 40.800 0.616 0.000 1.149 415 D HN 0.553 nan 8.370 nan 0.000 0.414 416 D N 0.405 121.047 120.400 0.403 0.000 2.849 416 D HA 0.252 4.883 4.640 -0.016 0.000 0.314 416 D C -1.941 174.196 176.300 -0.273 0.000 1.210 416 D CA -0.623 53.437 54.000 0.100 0.000 0.756 416 D CB 1.589 42.436 40.800 0.078 0.000 1.222 416 D HN 0.147 nan 8.370 nan 0.000 0.521 417 P HA -0.305 nan 4.420 nan 0.000 0.216 417 P C 1.531 178.819 177.300 -0.021 0.000 1.154 417 P CA 1.240 64.389 63.100 0.082 0.000 0.865 417 P CB 0.326 32.126 31.700 0.166 0.000 0.789 418 A N -0.961 121.849 122.820 -0.017 0.000 1.978 418 A HA -0.166 4.145 4.320 -0.016 0.000 0.220 418 A C 2.310 179.864 177.584 -0.051 0.000 1.170 418 A CA 2.132 54.172 52.037 0.004 0.000 0.636 418 A CB -1.419 17.611 19.000 0.051 0.000 0.810 418 A HN 0.130 nan 8.150 nan 0.000 0.448 419 M N -1.663 117.794 119.600 -0.239 0.000 2.394 419 M HA 0.068 4.539 4.480 -0.016 0.000 0.264 419 M C 0.577 176.907 176.300 0.051 0.000 1.073 419 M CA 1.063 56.243 55.300 -0.200 0.000 1.111 419 M CB -0.028 32.404 32.600 -0.281 0.000 1.401 419 M HN 0.443 nan 8.290 nan 0.000 0.448 420 F N -1.266 118.839 119.950 0.258 0.000 2.695 420 F HA 0.472 4.997 4.527 -0.004 0.000 0.303 420 F C 1.688 177.769 175.800 0.468 0.000 1.091 420 F CA -0.181 58.071 58.000 0.419 0.000 1.300 420 F CB -0.786 38.381 39.000 0.279 0.000 1.071 420 F HN 0.184 nan 8.300 nan 0.000 0.578 421 G N 0.436 109.446 108.800 0.350 0.000 2.137 421 G HA2 -0.024 3.927 3.960 -0.016 0.000 0.237 421 G HA3 -0.024 3.927 3.960 -0.016 0.000 0.237 421 G C 0.306 175.307 174.900 0.168 0.000 1.002 421 G CA 0.015 45.241 45.100 0.210 0.000 0.702 421 G HN 0.690 nan 8.290 nan 0.000 0.515 422 A N -0.666 122.251 122.820 0.162 0.000 2.263 422 A HA 0.921 5.232 4.320 -0.016 0.000 0.318 422 A C 0.273 177.863 177.584 0.009 0.000 1.111 422 A CA -0.191 51.779 52.037 -0.112 0.000 0.901 422 A CB 1.251 20.201 19.000 -0.082 0.000 1.280 422 A HN 0.494 nan 8.150 nan 0.000 0.503 423 K N -0.686 119.795 120.400 0.135 0.000 2.553 423 K HA 0.493 4.803 4.320 -0.016 0.000 0.250 423 K C 0.390 177.014 176.600 0.039 0.000 0.953 423 K CA 0.366 56.732 56.287 0.132 0.000 0.800 423 K CB 1.579 34.205 32.500 0.209 0.000 1.243 423 K HN 1.781 nan 8.250 nan 0.000 0.435 424 G N 2.400 110.954 108.800 -0.409 0.000 2.561 424 G HA2 -0.322 3.629 3.960 -0.016 0.000 0.289 424 G HA3 -0.322 3.629 3.960 -0.016 0.000 0.289 424 G C -0.004 174.674 174.900 -0.371 0.000 1.169 424 G CA 0.423 44.923 45.100 -0.999 0.000 0.980 424 G HN 0.479 nan 8.290 nan 0.000 0.550 425 L N 0.173 121.334 121.223 -0.102 0.000 3.128 425 L HA 0.438 4.768 4.340 -0.016 0.000 0.277 425 L C 2.507 179.547 176.870 0.283 0.000 1.171 425 L CA 1.780 56.731 54.840 0.186 0.000 1.008 425 L CB 0.733 42.939 42.059 0.245 0.000 1.442 425 L HN 0.493 nan 8.230 nan 0.000 0.584 426 S N -1.154 114.631 115.700 0.142 0.000 2.387 426 S HA -0.093 4.367 4.470 -0.016 0.000 0.226 426 S C 1.733 176.529 174.600 0.327 0.000 1.026 426 S CA 1.036 59.283 58.200 0.079 0.000 0.972 426 S CB -0.222 62.805 63.200 -0.289 0.000 0.814 426 S HN 0.420 nan 8.310 nan 0.000 0.477 427 Y N 2.031 122.599 120.300 0.448 0.000 2.181 427 Y HA -0.146 4.393 4.550 -0.018 0.000 0.288 427 Y C 2.171 178.236 175.900 0.274 0.000 1.146 427 Y CA 1.269 59.606 58.100 0.395 0.000 1.164 427 Y CB -0.520 38.073 38.460 0.220 0.000 0.982 427 Y HN 0.243 nan 8.280 nan 0.000 0.515 428 D N -0.814 119.799 120.400 0.355 0.000 2.144 428 D HA -0.140 4.491 4.640 -0.016 0.000 0.200 428 D C 1.661 178.071 176.300 0.184 0.000 0.978 428 D CA 1.088 55.204 54.000 0.194 0.000 0.833 428 D CB -0.388 40.493 40.800 0.134 0.000 0.961 428 D HN 0.176 nan 8.370 nan 0.000 0.470 429 F N -0.310 119.740 119.950 0.168 0.000 2.216 429 F HA -0.131 4.390 4.527 -0.010 0.000 0.300 429 F C 2.012 177.946 175.800 0.224 0.000 1.085 429 F CA 0.875 58.964 58.000 0.148 0.000 1.326 429 F CB -0.334 38.716 39.000 0.084 0.000 1.027 429 F HN 0.032 nan 8.300 nan 0.000 0.497 430 Y N 1.154 121.667 120.300 0.356 0.000 2.145 430 Y HA -0.225 4.315 4.550 -0.017 0.000 0.286 430 Y C 2.382 178.421 175.900 0.232 0.000 1.145 430 Y CA 1.790 60.091 58.100 0.335 0.000 1.148 430 Y CB -0.318 38.359 38.460 0.362 0.000 0.981 430 Y HN -0.055 nan 8.280 nan 0.000 0.507 431 E N -0.254 120.104 120.200 0.264 0.000 2.077 431 E HA -0.181 4.159 4.350 -0.016 0.000 0.193 431 E C 2.437 179.019 176.600 -0.030 0.000 0.989 431 E CA 1.516 57.963 56.400 0.078 0.000 0.800 431 E CB -0.744 28.997 29.700 0.067 0.000 0.746 431 E HN 0.432 nan 8.360 nan 0.000 0.452 432 V N 1.127 121.031 119.914 -0.016 0.000 2.261 432 V HA -0.234 3.876 4.120 -0.016 0.000 0.246 432 V C 2.191 178.301 176.094 0.026 0.000 1.047 432 V CA 1.868 64.137 62.300 -0.053 0.000 1.015 432 V CB -0.574 31.170 31.823 -0.132 0.000 0.642 432 V HN 0.135 nan 8.190 nan 0.000 0.446 433 F N -0.511 119.398 119.950 -0.068 0.000 2.186 433 F HA -0.125 4.393 4.527 -0.014 0.000 0.299 433 F C 2.238 177.992 175.800 -0.077 0.000 1.090 433 F CA 1.635 59.617 58.000 -0.031 0.000 1.307 433 F CB -0.024 39.005 39.000 0.047 0.000 1.019 433 F HN 0.038 nan 8.300 nan 0.000 0.489 434 M N -1.088 118.378 119.600 -0.224 0.000 2.552 434 M HA 0.218 4.688 4.480 -0.016 0.000 0.264 434 M C 2.317 178.597 176.300 -0.033 0.000 1.159 434 M CA 1.166 56.299 55.300 -0.278 0.000 1.176 434 M CB -1.505 30.754 32.600 -0.568 0.000 1.327 434 M HN 0.212 nan 8.290 nan 0.000 0.481 435 G N 0.148 108.908 108.800 -0.067 0.000 2.599 435 G HA2 0.084 4.034 3.960 -0.016 0.000 0.210 435 G HA3 0.084 4.034 3.960 -0.016 0.000 0.210 435 G C 1.544 176.469 174.900 0.042 0.000 1.177 435 G CA -0.022 45.110 45.100 0.054 0.000 0.835 435 G HN 0.320 nan 8.290 nan 0.000 0.575 436 I N 1.226 121.784 120.570 -0.020 0.000 2.480 436 I HA 0.078 4.239 4.170 -0.016 0.000 0.251 436 I C 2.846 178.945 176.117 -0.029 0.000 1.124 436 I CA 0.907 62.192 61.300 -0.026 0.000 1.444 436 I CB -0.079 37.862 38.000 -0.098 0.000 1.098 436 I HN 0.238 nan 8.210 nan 0.000 0.428 437 G N 0.391 109.163 108.800 -0.047 0.000 2.623 437 G HA2 0.320 4.271 3.960 -0.016 0.000 0.214 437 G HA3 0.320 4.271 3.960 -0.016 0.000 0.214 437 G C 0.958 175.814 174.900 -0.074 0.000 1.138 437 G CA 0.551 45.621 45.100 -0.050 0.000 0.794 437 G HN 0.582 nan 8.290 nan 0.000 0.535 438 G N -0.485 108.267 108.800 -0.080 0.000 2.782 438 G HA2 -0.274 3.676 3.960 -0.016 0.000 0.228 438 G HA3 -0.274 3.676 3.960 -0.016 0.000 0.228 438 G C 0.813 175.627 174.900 -0.144 0.000 1.372 438 G CA 0.176 45.225 45.100 -0.085 0.000 0.862 438 G HN 0.458 nan 8.290 nan 0.000 0.547 439 M N -0.375 119.150 119.600 -0.125 0.000 2.394 439 M HA 0.083 4.554 4.480 -0.016 0.000 0.264 439 M C 2.074 178.298 176.300 -0.128 0.000 1.073 439 M CA 1.788 57.006 55.300 -0.137 0.000 1.111 439 M CB -0.247 32.290 32.600 -0.105 0.000 1.401 439 M HN 0.452 nan 8.290 nan 0.000 0.448 440 K N 0.395 120.738 120.400 -0.095 0.000 2.404 440 K HA 0.226 4.536 4.320 -0.016 0.000 0.194 440 K C 0.282 176.858 176.600 -0.040 0.000 1.023 440 K CA 0.199 56.453 56.287 -0.054 0.000 1.094 440 K CB 0.051 32.533 32.500 -0.031 0.000 0.841 440 K HN 0.304 nan 8.250 nan 0.000 0.523 441 A N 3.342 126.102 122.820 -0.100 0.000 2.524 441 A HA 0.081 4.392 4.320 -0.016 0.000 0.250 441 A C 0.091 177.709 177.584 0.057 0.000 1.078 441 A CA -0.043 51.969 52.037 -0.041 0.000 0.761 441 A CB -0.022 18.902 19.000 -0.126 0.000 1.012 441 A HN 0.313 nan 8.150 nan 0.000 0.500 442 D N 1.480 122.061 120.400 0.302 0.000 2.784 442 D HA 0.252 4.882 4.640 -0.016 0.000 0.256 442 D C 0.727 177.309 176.300 0.470 0.000 1.129 442 D CA -0.704 53.542 54.000 0.410 0.000 1.102 442 D CB -0.119 40.813 40.800 0.219 0.000 1.330 442 D HN 0.199 nan 8.370 nan 0.000 0.626 443 L N -0.131 121.289 121.223 0.329 0.000 2.191 443 L HA 0.050 4.380 4.340 -0.016 0.000 0.212 443 L C 2.339 179.402 176.870 0.322 0.000 1.103 443 L CA 1.583 56.608 54.840 0.308 0.000 0.769 443 L CB -0.418 41.807 42.059 0.277 0.000 0.908 443 L HN 0.337 nan 8.230 nan 0.000 0.438 444 R N -1.500 119.150 120.500 0.250 0.000 2.075 444 R HA -0.121 4.210 4.340 -0.016 0.000 0.232 444 R C 2.054 178.454 176.300 0.165 0.000 1.126 444 R CA 1.830 58.041 56.100 0.186 0.000 0.963 444 R CB -0.866 29.518 30.300 0.139 0.000 0.858 444 R HN 0.375 nan 8.270 nan 0.000 0.435 445 T N 1.933 116.608 114.554 0.202 0.000 2.635 445 T HA -0.167 4.173 4.350 -0.016 0.000 0.267 445 T C 1.922 176.743 174.700 0.201 0.000 1.040 445 T CA 1.345 63.564 62.100 0.198 0.000 1.156 445 T CB -0.277 68.751 68.868 0.266 0.000 0.863 445 T HN 0.125 nan 8.240 nan 0.000 0.430 446 L N 0.462 121.836 121.223 0.251 0.000 2.017 446 L HA -0.129 4.202 4.340 -0.016 0.000 0.208 446 L C 2.780 179.778 176.870 0.214 0.000 1.073 446 L CA 1.533 56.531 54.840 0.263 0.000 0.745 446 L CB -0.505 41.671 42.059 0.195 0.000 0.894 446 L HN 0.211 nan 8.230 nan 0.000 0.432 447 K N -0.158 120.331 120.400 0.150 0.000 2.032 447 K HA -0.285 4.026 4.320 -0.016 0.000 0.209 447 K C 2.249 178.755 176.600 -0.157 0.000 1.048 447 K CA 1.771 57.974 56.287 -0.140 0.000 0.927 447 K CB -0.040 32.346 32.500 -0.189 0.000 0.712 447 K HN 0.065 nan 8.250 nan 0.000 0.441 448 Q N 0.962 120.728 119.800 -0.056 0.000 2.112 448 Q HA -0.133 4.198 4.340 -0.016 0.000 0.206 448 Q C 1.922 177.880 176.000 -0.070 0.000 0.987 448 Q CA 1.661 57.421 55.803 -0.072 0.000 0.858 448 Q CB -0.203 28.534 28.738 -0.002 0.000 0.905 448 Q HN 0.389 nan 8.270 nan 0.000 0.420 449 L N -0.636 120.597 121.223 0.016 0.000 2.093 449 L HA -0.109 4.222 4.340 -0.016 0.000 0.208 449 L C 2.334 179.232 176.870 0.047 0.000 1.085 449 L CA 0.883 55.753 54.840 0.050 0.000 0.755 449 L CB -0.651 41.457 42.059 0.082 0.000 0.904 449 L HN 0.303 nan 8.230 nan 0.000 0.435 450 A N -0.060 122.761 122.820 0.002 0.000 1.877 450 A HA -0.227 4.083 4.320 -0.016 0.000 0.216 450 A C 2.302 179.525 177.584 -0.600 0.000 1.186 450 A CA 1.758 53.668 52.037 -0.211 0.000 0.620 450 A CB -0.438 18.465 19.000 -0.162 0.000 0.822 450 A HN 0.323 nan 8.150 nan 0.000 0.443 451 M N -0.586 118.597 119.600 -0.695 0.000 2.132 451 M HA -0.133 4.337 4.480 -0.016 0.000 0.263 451 M C 1.836 177.835 176.300 -0.501 0.000 1.065 451 M CA 1.267 56.106 55.300 -0.768 0.000 1.122 451 M CB -0.624 31.584 32.600 -0.654 0.000 1.365 451 M HN 0.361 nan 8.290 nan 0.000 0.411 452 N N 0.847 119.365 118.700 -0.303 0.000 2.091 452 N HA -0.161 4.570 4.740 -0.016 0.000 0.193 452 N C 1.827 177.277 175.510 -0.100 0.000 1.021 452 N CA 2.048 55.002 53.050 -0.159 0.000 0.862 452 N CB -0.622 37.921 38.487 0.094 0.000 1.018 452 N HN 0.439 nan 8.380 nan 0.000 0.429 453 S N -0.362 115.266 115.700 -0.119 0.000 2.474 453 S HA 0.041 4.502 4.470 -0.016 0.000 0.235 453 S C 1.915 176.420 174.600 -0.158 0.000 0.997 453 S CA 0.417 58.585 58.200 -0.054 0.000 0.949 453 S CB -0.306 62.890 63.200 -0.007 0.000 0.766 453 S HN 0.287 nan 8.310 nan 0.000 0.517 454 I N 0.999 121.325 120.570 -0.406 0.000 2.494 454 I HA 0.057 4.217 4.170 -0.016 0.000 0.250 454 I C 2.671 178.581 176.117 -0.344 0.000 1.112 454 I CA 0.752 61.741 61.300 -0.518 0.000 1.438 454 I CB -0.220 37.246 38.000 -0.889 0.000 1.111 454 I HN 0.250 nan 8.210 nan 0.000 0.431 455 K N 1.063 121.212 120.400 -0.418 0.000 2.063 455 K HA -0.194 4.116 4.320 -0.016 0.000 0.208 455 K C 1.523 177.867 176.600 -0.427 0.000 1.048 455 K CA 1.842 57.834 56.287 -0.491 0.000 0.928 455 K CB -0.075 31.989 32.500 -0.727 0.000 0.713 455 K HN 0.241 nan 8.250 nan 0.000 0.442 456 Y N 1.145 121.397 120.300 -0.080 0.000 2.461 456 Y HA 0.108 4.650 4.550 -0.013 0.000 0.277 456 Y C 0.904 176.830 175.900 0.043 0.000 1.182 456 Y CA -0.247 57.841 58.100 -0.019 0.000 1.276 456 Y CB -0.111 38.342 38.460 -0.012 0.000 1.087 456 Y HN 0.044 nan 8.280 nan 0.000 0.519 457 S N -0.669 115.109 115.700 0.130 0.000 2.608 457 S HA 0.068 4.528 4.470 -0.016 0.000 0.261 457 S C 1.322 176.016 174.600 0.157 0.000 1.314 457 S CA 0.041 58.352 58.200 0.186 0.000 0.992 457 S CB 1.019 64.344 63.200 0.208 0.000 0.935 457 S HN 0.376 nan 8.310 nan 0.000 0.564 458 T N -1.092 113.573 114.554 0.186 0.000 3.163 458 T HA 0.305 4.645 4.350 -0.016 0.000 0.252 458 T C 0.535 175.283 174.700 0.080 0.000 1.056 458 T CA -0.457 61.737 62.100 0.157 0.000 0.947 458 T CB -0.829 68.160 68.868 0.202 0.000 1.016 458 T HN 0.485 nan 8.240 nan 0.000 0.554 459 L N 1.361 122.593 121.223 0.015 0.000 2.482 459 L HA 0.304 4.635 4.340 -0.016 0.000 0.273 459 L C 0.816 177.665 176.870 -0.034 0.000 1.228 459 L CA -0.704 54.100 54.840 -0.060 0.000 0.827 459 L CB 0.280 42.233 42.059 -0.176 0.000 1.099 459 L HN 0.191 nan 8.230 nan 0.000 0.494 460 L N 1.683 122.884 121.223 -0.037 0.000 2.483 460 L HA -0.007 4.323 4.340 -0.016 0.000 0.275 460 L C 1.594 178.439 176.870 -0.041 0.000 1.220 460 L CA -0.254 54.568 54.840 -0.030 0.000 0.833 460 L CB 0.268 42.311 42.059 -0.026 0.000 1.102 460 L HN 0.641 nan 8.230 nan 0.000 0.490 461 E N 0.875 121.052 120.200 -0.039 0.000 2.118 461 E HA -0.186 4.154 4.350 -0.016 0.000 0.195 461 E C 2.091 178.665 176.600 -0.043 0.000 0.992 461 E CA 1.696 58.067 56.400 -0.048 0.000 0.804 461 E CB -0.122 29.550 29.700 -0.046 0.000 0.741 461 E HN 0.827 nan 8.360 nan 0.000 0.458 462 S N 0.558 116.238 115.700 -0.034 0.000 2.406 462 S HA -0.095 4.366 4.470 -0.016 0.000 0.228 462 S C 1.855 176.439 174.600 -0.026 0.000 1.020 462 S CA 0.812 58.996 58.200 -0.027 0.000 0.965 462 S CB -0.182 63.005 63.200 -0.022 0.000 0.798 462 S HN 0.224 nan 8.310 nan 0.000 0.488 463 E N 1.482 121.660 120.200 -0.037 0.000 2.152 463 E HA -0.026 4.315 4.350 -0.016 0.000 0.192 463 E C 2.114 178.701 176.600 -0.021 0.000 0.983 463 E CA 0.843 57.213 56.400 -0.050 0.000 0.818 463 E CB -0.075 29.573 29.700 -0.087 0.000 0.758 463 E HN 0.557 nan 8.360 nan 0.000 0.467 464 K N 0.644 121.027 120.400 -0.028 0.000 2.057 464 K HA -0.103 4.208 4.320 -0.016 0.000 0.207 464 K C 1.870 178.466 176.600 -0.007 0.000 1.049 464 K CA 1.060 57.333 56.287 -0.023 0.000 0.931 464 K CB -0.046 32.402 32.500 -0.087 0.000 0.714 464 K HN 0.074 nan 8.250 nan 0.000 0.440 465 N N 0.421 119.112 118.700 -0.015 0.000 2.069 465 N HA -0.129 4.602 4.740 -0.016 0.000 0.191 465 N C 1.817 177.352 175.510 0.041 0.000 1.031 465 N CA 1.691 54.740 53.050 -0.002 0.000 0.852 465 N CB -0.713 37.769 38.487 -0.010 0.000 1.018 465 N HN 0.157 nan 8.380 nan 0.000 0.423 466 T N 1.442 116.023 114.554 0.045 0.000 2.746 466 T HA -0.107 4.233 4.350 -0.016 0.000 0.267 466 T C 1.621 176.403 174.700 0.138 0.000 1.039 466 T CA 0.617 62.752 62.100 0.059 0.000 1.142 466 T CB -0.352 68.526 68.868 0.016 0.000 0.866 466 T HN 0.110 nan 8.240 nan 0.000 0.444 467 F N 1.553 121.470 119.950 -0.055 0.000 2.102 467 F HA 0.041 4.559 4.527 -0.015 0.000 0.298 467 F C 2.235 178.052 175.800 0.028 0.000 1.105 467 F CA 0.765 58.735 58.000 -0.049 0.000 1.239 467 F CB -0.849 38.061 39.000 -0.149 0.000 0.991 467 F HN 0.054 nan 8.300 nan 0.000 0.474 468 M N 0.666 120.358 119.600 0.154 0.000 2.108 468 M HA -0.195 4.276 4.480 -0.016 0.000 0.261 468 M C 2.050 178.484 176.300 0.223 0.000 1.066 468 M CA 1.733 57.087 55.300 0.089 0.000 1.107 468 M CB -0.641 31.946 32.600 -0.022 0.000 1.356 468 M HN 0.104 nan 8.290 nan 0.000 0.406 469 E N -0.097 120.201 120.200 0.163 0.000 2.038 469 E HA -0.190 4.150 4.350 -0.016 0.000 0.195 469 E C 1.852 178.550 176.600 0.162 0.000 1.000 469 E CA 2.122 58.603 56.400 0.136 0.000 0.803 469 E CB -0.348 29.407 29.700 0.092 0.000 0.750 469 E HN 0.607 nan 8.360 nan 0.000 0.448 470 I N -0.694 119.997 120.570 0.202 0.000 2.179 470 I HA -0.235 3.926 4.170 -0.016 0.000 0.242 470 I C 2.160 178.422 176.117 0.242 0.000 1.088 470 I CA 1.300 62.721 61.300 0.202 0.000 1.357 470 I CB -0.345 37.779 38.000 0.205 0.000 1.051 470 I HN 0.352 nan 8.210 nan 0.000 0.409 471 W N 2.391 123.783 121.300 0.153 0.000 2.358 471 W HA -0.271 4.380 4.660 -0.016 0.000 0.303 471 W C 2.537 179.121 176.519 0.108 0.000 1.208 471 W CA 1.706 59.117 57.345 0.110 0.000 1.274 471 W CB -0.052 29.405 29.460 -0.004 0.000 1.138 471 W HN -0.131 nan 8.180 nan 0.000 0.515 472 K N 1.092 121.561 120.400 0.114 0.000 2.063 472 K HA -0.203 4.108 4.320 -0.016 0.000 0.208 472 K C 1.975 178.514 176.600 -0.103 0.000 1.048 472 K CA 2.001 58.234 56.287 -0.091 0.000 0.928 472 K CB -0.452 32.118 32.500 0.115 0.000 0.713 472 K HN 0.096 nan 8.250 nan 0.000 0.442 473 K N -0.256 120.125 120.400 -0.032 0.000 2.057 473 K HA -0.042 4.269 4.320 -0.016 0.000 0.206 473 K C 2.219 178.780 176.600 -0.065 0.000 1.050 473 K CA 1.195 57.467 56.287 -0.024 0.000 0.935 473 K CB -0.059 32.448 32.500 0.012 0.000 0.715 473 K HN 0.117 nan 8.250 nan 0.000 0.439 474 R N -0.090 120.350 120.500 -0.101 0.000 2.115 474 R HA -0.136 4.194 4.340 -0.016 0.000 0.230 474 R C 2.081 178.272 176.300 -0.181 0.000 1.111 474 R CA 1.023 57.048 56.100 -0.125 0.000 0.976 474 R CB -0.180 30.055 30.300 -0.108 0.000 0.870 474 R HN 0.478 nan 8.270 nan 0.000 0.445 475 W N 2.515 123.472 121.300 -0.572 0.000 2.378 475 W HA -0.192 4.458 4.660 -0.017 0.000 0.313 475 W C 0.860 177.256 176.519 -0.205 0.000 1.197 475 W CA 1.395 58.405 57.345 -0.557 0.000 1.304 475 W CB -0.175 28.614 29.460 -1.118 0.000 1.148 475 W HN 0.069 nan 8.180 nan 0.000 0.494 476 D N 0.732 121.065 120.400 -0.112 0.000 2.133 476 D HA -0.252 4.378 4.640 -0.016 0.000 0.195 476 D C 1.829 178.025 176.300 -0.174 0.000 0.997 476 D CA 2.164 56.085 54.000 -0.131 0.000 0.840 476 D CB -0.542 40.234 40.800 -0.039 0.000 0.947 476 D HN 0.119 nan 8.370 nan 0.000 0.452 477 K N 0.472 120.795 120.400 -0.128 0.000 2.063 477 K HA -0.159 4.152 4.320 -0.016 0.000 0.208 477 K C 1.979 178.495 176.600 -0.140 0.000 1.048 477 K CA 0.819 57.040 56.287 -0.111 0.000 0.928 477 K CB -0.733 31.725 32.500 -0.070 0.000 0.713 477 K HN 0.135 nan 8.250 nan 0.000 0.442 478 F N 0.749 120.498 119.950 -0.336 0.000 2.102 478 F HA -0.116 4.402 4.527 -0.016 0.000 0.298 478 F C 1.624 177.156 175.800 -0.446 0.000 1.105 478 F CA 1.244 59.006 58.000 -0.396 0.000 1.239 478 F CB -0.228 38.477 39.000 -0.492 0.000 0.991 478 F HN -0.045 nan 8.300 nan 0.000 0.474 479 I N 1.350 121.519 120.570 -0.669 0.000 2.151 479 I HA -0.326 3.834 4.170 -0.016 0.000 0.243 479 I C 2.798 178.645 176.117 -0.451 0.000 1.080 479 I CA 1.626 62.533 61.300 -0.655 0.000 1.339 479 I CB -2.239 35.464 38.000 -0.496 0.000 1.039 479 I HN 0.298 nan 8.210 nan 0.000 0.409 480 A N 0.345 122.975 122.820 -0.318 0.000 1.933 480 A HA -0.216 4.094 4.320 -0.016 0.000 0.218 480 A C 2.023 179.469 177.584 -0.231 0.000 1.175 480 A CA 1.924 53.828 52.037 -0.222 0.000 0.628 480 A CB -0.605 18.301 19.000 -0.156 0.000 0.814 480 A HN 0.377 nan 8.150 nan 0.000 0.444 481 D N -0.207 120.028 120.400 -0.274 0.000 2.084 481 D HA -0.114 4.517 4.640 -0.016 0.000 0.194 481 D C 2.100 178.224 176.300 -0.292 0.000 0.990 481 D CA 1.669 55.518 54.000 -0.252 0.000 0.826 481 D CB -0.487 40.169 40.800 -0.240 0.000 0.971 481 D HN 0.215 nan 8.370 nan 0.000 0.453 482 V N 1.367 121.007 119.914 -0.456 0.000 2.427 482 V HA -0.173 3.937 4.120 -0.016 0.000 0.248 482 V C 2.457 178.387 176.094 -0.273 0.000 1.051 482 V CA 1.573 63.622 62.300 -0.418 0.000 1.048 482 V CB -0.783 30.649 31.823 -0.653 0.000 0.666 482 V HN 0.172 nan 8.190 nan 0.000 0.456 483 A N -0.453 122.209 122.820 -0.264 0.000 2.070 483 A HA -0.045 4.265 4.320 -0.016 0.000 0.220 483 A C 1.391 178.898 177.584 -0.129 0.000 1.159 483 A CA 1.795 53.728 52.037 -0.173 0.000 0.656 483 A CB -0.402 18.501 19.000 -0.160 0.000 0.800 483 A HN 0.577 nan 8.150 nan 0.000 0.453 484 T N 0.000 114.472 114.554 -0.137 0.000 3.816 484 T HA 0.000 4.341 4.350 -0.016 0.000 0.228 484 T CA 0.000 62.040 62.100 -0.101 0.000 1.349 484 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 484 T HN 0.000 nan 8.240 nan 0.000 0.658