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 3aae_1_H DATA FIRST_RESID 3 DATA SEQUENCE DQQLDCALDL MRRLPPQQIE KNLSDLIDLV PSLCEDLLSS VDQPLKIARD DATA SEQUENCE KVVGKDYLLC DYNRDGDSYR SPWSNKYDPP LEDGAMPSAR LRKLEVEANN DATA SEQUENCE AFDQYRDLYF EGGVSSVYLW DLDHGFAGVI LIKKAGDGSK KIKGCWDSIH DATA SEQUENCE VVEVQEKSSG RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LRSIDAIPD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.002 0.000 2.045 3 D CA 0.000 54.002 54.000 0.003 0.000 0.868 3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 4 Q N 0.610 120.410 119.800 0.001 0.000 2.224 4 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 4 Q C 1.607 177.607 176.000 0.000 0.000 0.970 4 Q CA 1.178 56.982 55.803 0.001 0.000 0.865 4 Q CB 0.161 28.899 28.738 0.001 0.000 0.922 4 Q HN 0.469 nan 8.270 nan 0.000 0.445 5 Q N 0.152 119.951 119.800 -0.001 0.000 2.020 5 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 5 Q C 2.273 178.272 176.000 -0.002 0.000 0.982 5 Q CA 1.317 57.119 55.803 -0.002 0.000 0.838 5 Q CB -0.236 28.500 28.738 -0.003 0.000 0.899 5 Q HN 0.331 nan 8.270 nan 0.000 0.423 6 L N 1.626 122.848 121.223 -0.001 0.000 2.012 6 L HA -0.224 4.116 4.340 0.000 0.000 0.210 6 L C 1.598 178.469 176.870 0.001 0.000 1.073 6 L CA 2.041 56.881 54.840 -0.000 0.000 0.748 6 L CB -0.575 41.484 42.059 0.001 0.000 0.891 6 L HN 0.097 nan 8.230 nan 0.000 0.431 7 D N -1.124 119.277 120.400 0.003 0.000 2.158 7 D HA -0.224 4.416 4.640 0.000 0.000 0.197 7 D C 2.308 178.609 176.300 0.002 0.000 0.995 7 D CA 1.614 55.616 54.000 0.003 0.000 0.846 7 D CB -0.431 40.371 40.800 0.003 0.000 0.941 7 D HN 0.476 nan 8.370 nan 0.000 0.456 8 C N 0.240 119.541 119.300 0.001 0.000 2.453 8 C HA -0.008 4.452 4.460 0.000 0.000 0.277 8 C C 2.845 177.835 174.990 -0.000 0.000 1.262 8 C CA 0.787 59.805 59.018 -0.000 0.000 1.718 8 C CB -1.051 26.688 27.740 -0.001 0.000 2.031 8 C HN 0.395 nan 8.230 nan 0.000 0.480 9 A N 0.338 123.157 122.820 -0.001 0.000 1.883 9 A HA -0.139 4.181 4.320 0.000 0.000 0.217 9 A C 2.092 179.677 177.584 0.001 0.000 1.186 9 A CA 1.608 53.645 52.037 -0.001 0.000 0.624 9 A CB -0.672 18.327 19.000 -0.002 0.000 0.822 9 A HN 0.618 nan 8.150 nan 0.000 0.444 10 L N -0.600 120.624 121.223 0.002 0.000 2.093 10 L HA -0.168 4.172 4.340 0.000 0.000 0.208 10 L C 2.445 179.317 176.870 0.003 0.000 1.085 10 L CA 1.590 56.432 54.840 0.004 0.000 0.755 10 L CB -0.557 41.506 42.059 0.006 0.000 0.904 10 L HN 0.495 nan 8.230 nan 0.000 0.435 11 D N 0.397 120.798 120.400 0.002 0.000 2.178 11 D HA -0.187 4.453 4.640 0.000 0.000 0.202 11 D C 2.189 178.489 176.300 -0.001 0.000 0.974 11 D CA 0.985 54.985 54.000 -0.000 0.000 0.841 11 D CB 0.338 41.138 40.800 -0.001 0.000 0.953 11 D HN 0.186 nan 8.370 nan 0.000 0.478 12 L N 0.573 121.796 121.223 0.000 0.000 2.044 12 L HA -0.100 4.240 4.340 0.000 0.000 0.205 12 L C 2.312 179.183 176.870 0.003 0.000 1.075 12 L CA 1.179 56.020 54.840 0.001 0.000 0.747 12 L CB -0.570 41.490 42.059 0.001 0.000 0.903 12 L HN -0.055 nan 8.230 nan 0.000 0.435 13 M N -0.591 119.012 119.600 0.005 0.000 2.337 13 M HA -0.189 4.291 4.480 0.000 0.000 0.261 13 M C 2.040 178.346 176.300 0.010 0.000 1.067 13 M CA 1.426 56.733 55.300 0.011 0.000 1.074 13 M CB -1.163 31.445 32.600 0.013 0.000 1.395 13 M HN 0.255 nan 8.290 nan 0.000 0.431 14 R N -0.988 119.514 120.500 0.003 0.000 2.334 14 R HA 0.089 4.429 4.340 0.000 0.000 0.220 14 R C 1.580 177.876 176.300 -0.008 0.000 0.917 14 R CA 0.174 56.271 56.100 -0.004 0.000 1.073 14 R CB 0.366 30.661 30.300 -0.008 0.000 1.056 14 R HN 0.375 nan 8.270 nan 0.000 0.506 15 R N -0.866 119.632 120.500 -0.003 0.000 2.350 15 R HA 0.232 4.572 4.340 0.000 0.000 0.199 15 R C 0.111 176.411 176.300 -0.000 0.000 0.876 15 R CA -0.183 55.914 56.100 -0.005 0.000 1.062 15 R CB 0.446 30.743 30.300 -0.005 0.000 1.263 15 R HN 0.006 nan 8.270 nan 0.000 0.641 16 L N 3.936 125.163 121.223 0.006 0.000 2.453 16 L HA 0.179 4.519 4.340 0.000 0.000 0.272 16 L C -2.103 174.780 176.870 0.022 0.000 1.182 16 L CA -1.826 53.021 54.840 0.011 0.000 0.858 16 L CB 0.125 42.191 42.059 0.012 0.000 1.120 16 L HN -0.209 nan 8.230 nan 0.000 0.474 17 P HA 0.017 nan 4.420 nan 0.000 0.263 17 P C -1.942 175.403 177.300 0.076 0.000 1.195 17 P CA -0.939 62.185 63.100 0.040 0.000 0.762 17 P CB 0.113 31.833 31.700 0.033 0.000 0.799 18 P HA -0.153 nan 4.420 nan 0.000 0.225 18 P C 1.050 178.532 177.300 0.303 0.000 1.148 18 P CA 1.192 64.430 63.100 0.229 0.000 0.779 18 P CB 0.229 32.071 31.700 0.237 0.000 0.780 19 Q N -0.007 119.922 119.800 0.215 0.000 2.226 19 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 19 Q C 1.215 177.205 176.000 -0.017 0.000 0.975 19 Q CA 1.415 57.271 55.803 0.089 0.000 0.866 19 Q CB -0.610 28.175 28.738 0.078 0.000 0.915 19 Q HN 0.374 nan 8.270 nan 0.000 0.440 20 Q N -0.780 119.030 119.800 0.016 0.000 2.241 20 Q HA 0.276 4.616 4.340 0.000 0.000 0.296 20 Q C 0.641 176.644 176.000 0.003 0.000 0.889 20 Q CA -0.101 55.696 55.803 -0.010 0.000 1.089 20 Q CB 0.360 29.095 28.738 -0.004 0.000 1.195 20 Q HN 0.300 nan 8.270 nan 0.000 0.451 21 I N 0.343 120.926 120.570 0.022 0.000 2.118 21 I HA -0.366 3.804 4.170 0.000 0.000 0.241 21 I C 2.345 178.466 176.117 0.007 0.000 1.070 21 I CA 1.680 63.004 61.300 0.040 0.000 1.327 21 I CB 0.006 38.064 38.000 0.096 0.000 1.034 21 I HN 0.512 nan 8.210 nan 0.000 0.405 22 E N 1.140 121.328 120.200 -0.021 0.000 2.077 22 E HA -0.288 4.062 4.350 0.000 0.000 0.193 22 E C 2.259 178.847 176.600 -0.019 0.000 0.989 22 E CA 1.359 57.744 56.400 -0.025 0.000 0.800 22 E CB -0.002 29.669 29.700 -0.049 0.000 0.746 22 E HN 0.276 nan 8.360 nan 0.000 0.452 23 K N -0.033 120.353 120.400 -0.023 0.000 2.217 23 K HA -0.093 4.227 4.320 0.000 0.000 0.202 23 K C 1.707 178.301 176.600 -0.010 0.000 1.051 23 K CA 0.869 57.145 56.287 -0.018 0.000 0.952 23 K CB 0.084 32.571 32.500 -0.022 0.000 0.736 23 K HN 0.080 nan 8.250 nan 0.000 0.453 24 N N 1.265 119.962 118.700 -0.005 0.000 2.171 24 N HA -0.143 4.597 4.740 0.000 0.000 0.184 24 N C 1.650 177.160 175.510 -0.001 0.000 1.021 24 N CA 0.617 53.667 53.050 -0.001 0.000 0.854 24 N CB -0.243 38.248 38.487 0.006 0.000 0.994 24 N HN 0.101 nan 8.380 nan 0.000 0.426 25 L N 0.731 121.954 121.223 -0.000 0.000 2.046 25 L HA -0.029 4.311 4.340 0.000 0.000 0.208 25 L C 2.296 179.162 176.870 -0.007 0.000 1.077 25 L CA 1.460 56.298 54.840 -0.002 0.000 0.747 25 L CB -1.175 40.884 42.059 -0.001 0.000 0.896 25 L HN 0.042 nan 8.230 nan 0.000 0.432 26 S N -0.647 115.049 115.700 -0.008 0.000 2.372 26 S HA -0.246 4.224 4.470 0.000 0.000 0.227 26 S C 1.689 176.283 174.600 -0.010 0.000 1.044 26 S CA 1.883 60.077 58.200 -0.010 0.000 1.050 26 S CB -0.402 62.791 63.200 -0.010 0.000 0.901 26 S HN 0.617 nan 8.310 nan 0.000 0.447 27 D N 0.715 121.110 120.400 -0.008 0.000 2.097 27 D HA -0.049 4.591 4.640 0.000 0.000 0.197 27 D C 1.894 178.189 176.300 -0.007 0.000 0.984 27 D CA 0.786 54.782 54.000 -0.008 0.000 0.826 27 D CB -0.675 40.122 40.800 -0.006 0.000 0.973 27 D HN 0.309 nan 8.370 nan 0.000 0.460 28 L N 0.736 121.955 121.223 -0.006 0.000 2.081 28 L HA -0.142 4.198 4.340 0.000 0.000 0.212 28 L C 2.049 178.914 176.870 -0.009 0.000 1.080 28 L CA 1.329 56.165 54.840 -0.006 0.000 0.754 28 L CB -0.451 41.605 42.059 -0.005 0.000 0.893 28 L HN 0.040 nan 8.230 nan 0.000 0.433 29 I N -0.786 119.777 120.570 -0.011 0.000 2.163 29 I HA -0.282 3.888 4.170 0.000 0.000 0.240 29 I C 2.076 178.184 176.117 -0.014 0.000 1.081 29 I CA 1.389 62.680 61.300 -0.015 0.000 1.353 29 I CB -0.457 37.532 38.000 -0.018 0.000 1.054 29 I HN 0.237 nan 8.210 nan 0.000 0.407 30 D N 0.548 120.941 120.400 -0.013 0.000 2.133 30 D HA -0.221 4.419 4.640 0.000 0.000 0.195 30 D C 1.969 178.263 176.300 -0.010 0.000 0.997 30 D CA 1.273 55.266 54.000 -0.012 0.000 0.840 30 D CB -0.327 40.466 40.800 -0.010 0.000 0.947 30 D HN 0.172 nan 8.370 nan 0.000 0.452 31 L N -0.121 121.097 121.223 -0.009 0.000 2.093 31 L HA -0.063 4.277 4.340 0.000 0.000 0.208 31 L C 0.691 177.556 176.870 -0.009 0.000 1.085 31 L CA 1.196 56.031 54.840 -0.008 0.000 0.755 31 L CB 0.353 42.408 42.059 -0.007 0.000 0.904 31 L HN -0.164 nan 8.230 nan 0.000 0.435 32 V N 0.189 120.097 119.914 -0.010 0.000 2.462 32 V HA 0.257 4.377 4.120 0.000 0.000 0.257 32 V C -1.772 174.314 176.094 -0.013 0.000 0.944 32 V CA -0.715 61.579 62.300 -0.010 0.000 0.903 32 V CB 0.604 32.422 31.823 -0.009 0.000 1.128 32 V HN 0.095 nan 8.190 nan 0.000 0.486 33 P HA -0.143 nan 4.420 nan 0.000 0.219 33 P C 1.887 179.176 177.300 -0.019 0.000 1.146 33 P CA 1.682 64.772 63.100 -0.017 0.000 0.808 33 P CB 0.214 31.904 31.700 -0.017 0.000 0.779 34 S N -0.560 115.130 115.700 -0.016 0.000 2.399 34 S HA -0.126 4.344 4.470 0.000 0.000 0.231 34 S C 1.817 176.406 174.600 -0.018 0.000 1.022 34 S CA 1.044 59.234 58.200 -0.017 0.000 0.983 34 S CB -1.607 61.585 63.200 -0.013 0.000 0.803 34 S HN 0.130 nan 8.310 nan 0.000 0.480 35 L N 1.001 122.214 121.223 -0.017 0.000 2.552 35 L HA 0.017 4.357 4.340 0.000 0.000 0.227 35 L C 2.770 179.626 176.870 -0.024 0.000 1.146 35 L CA 0.228 55.057 54.840 -0.017 0.000 0.858 35 L CB -0.760 41.291 42.059 -0.013 0.000 0.969 35 L HN 0.590 nan 8.230 nan 0.000 0.451 36 C N 1.316 120.600 119.300 -0.027 0.000 2.383 36 C HA -0.315 4.145 4.460 0.000 0.000 0.280 36 C C 2.854 177.817 174.990 -0.045 0.000 1.172 36 C CA 2.116 61.114 59.018 -0.034 0.000 1.785 36 C CB -0.738 26.981 27.740 -0.036 0.000 1.959 36 C HN 0.784 nan 8.230 nan 0.000 0.424 37 E N 0.314 120.484 120.200 -0.050 0.000 2.164 37 E HA -0.339 4.011 4.350 0.000 0.000 0.206 37 E C 1.587 178.149 176.600 -0.064 0.000 1.032 37 E CA 2.668 59.030 56.400 -0.063 0.000 0.832 37 E CB -0.529 29.137 29.700 -0.056 0.000 0.742 37 E HN 0.727 nan 8.360 nan 0.000 0.460 38 D N -0.042 120.332 120.400 -0.044 0.000 2.097 38 D HA -0.088 4.552 4.640 0.000 0.000 0.197 38 D C 2.134 178.412 176.300 -0.037 0.000 0.984 38 D CA 1.141 55.120 54.000 -0.035 0.000 0.826 38 D CB -0.243 40.546 40.800 -0.019 0.000 0.973 38 D HN 0.262 nan 8.370 nan 0.000 0.460 39 L N 0.355 121.558 121.223 -0.033 0.000 1.989 39 L HA -0.161 4.179 4.340 0.000 0.000 0.211 39 L C 2.588 179.432 176.870 -0.044 0.000 1.071 39 L CA 0.749 55.572 54.840 -0.029 0.000 0.749 39 L CB -0.487 41.559 42.059 -0.022 0.000 0.890 39 L HN 0.078 nan 8.230 nan 0.000 0.431 40 L N -0.176 121.011 121.223 -0.060 0.000 2.197 40 L HA -0.249 4.091 4.340 0.000 0.000 0.215 40 L C 2.654 179.442 176.870 -0.136 0.000 1.095 40 L CA 1.705 56.493 54.840 -0.085 0.000 0.764 40 L CB -0.533 41.468 42.059 -0.097 0.000 0.897 40 L HN 0.470 nan 8.230 nan 0.000 0.436 41 S N -2.446 113.169 115.700 -0.143 0.000 2.503 41 S HA -0.013 4.457 4.470 0.000 0.000 0.215 41 S C 1.659 176.206 174.600 -0.089 0.000 1.003 41 S CA 0.343 58.417 58.200 -0.210 0.000 0.910 41 S CB 0.249 63.330 63.200 -0.198 0.000 0.790 41 S HN 0.435 nan 8.310 nan 0.000 0.514 42 S N 0.065 115.744 115.700 -0.035 0.000 2.603 42 S HA 0.405 4.875 4.470 0.000 0.000 0.232 42 S C 0.022 174.632 174.600 0.017 0.000 1.016 42 S CA -0.350 57.858 58.200 0.014 0.000 0.976 42 S CB 0.269 63.480 63.200 0.018 0.000 0.921 42 S HN 0.228 nan 8.310 nan 0.000 0.516 43 V N 3.343 123.259 119.914 0.002 0.000 2.370 43 V HA 0.406 4.526 4.120 0.000 0.000 0.283 43 V C -0.664 175.443 176.094 0.021 0.000 1.023 43 V CA -0.892 61.416 62.300 0.012 0.000 0.857 43 V CB 1.272 33.099 31.823 0.006 0.000 0.985 43 V HN 0.297 nan 8.190 nan 0.000 0.443 44 D N 4.194 124.616 120.400 0.038 0.000 2.350 44 D HA 0.364 5.004 4.640 0.000 0.000 0.249 44 D C -0.134 176.206 176.300 0.067 0.000 1.119 44 D CA 0.143 54.174 54.000 0.053 0.000 0.886 44 D CB 1.490 42.318 40.800 0.048 0.000 1.195 44 D HN 0.563 nan 8.370 nan 0.000 0.437 45 Q N 1.466 121.308 119.800 0.070 0.000 2.394 45 Q HA 0.378 4.718 4.340 0.000 0.000 0.273 45 Q C -2.440 173.616 176.000 0.093 0.000 1.089 45 Q CA -1.947 53.901 55.803 0.074 0.000 0.812 45 Q CB 2.319 31.077 28.738 0.034 0.000 1.353 45 Q HN 0.078 nan 8.270 nan 0.000 0.438 46 P HA -0.087 nan 4.420 nan 0.000 0.261 46 P C -0.880 176.440 177.300 0.033 0.000 1.173 46 P CA 0.576 63.730 63.100 0.091 0.000 0.760 46 P CB 0.335 31.967 31.700 -0.113 0.000 0.783 47 L N 3.707 124.965 121.223 0.059 0.000 2.367 47 L HA 0.195 4.535 4.340 0.000 0.000 0.275 47 L C 1.056 177.913 176.870 -0.022 0.000 1.129 47 L CA -0.013 54.842 54.840 0.025 0.000 0.839 47 L CB 0.104 42.195 42.059 0.053 0.000 1.133 47 L HN 0.275 nan 8.230 nan 0.000 0.453 48 K N 3.435 123.791 120.400 -0.073 0.000 2.098 48 K HA 0.590 4.910 4.320 0.000 0.000 0.258 48 K C -0.731 175.782 176.600 -0.146 0.000 0.973 48 K CA -0.549 55.667 56.287 -0.118 0.000 0.898 48 K CB 1.754 34.156 32.500 -0.164 0.000 1.057 48 K HN 0.405 nan 8.250 nan 0.000 0.447 49 I N 2.150 122.635 120.570 -0.140 0.000 2.336 49 I HA 0.314 4.484 4.170 0.000 0.000 0.292 49 I C -0.166 175.802 176.117 -0.249 0.000 0.991 49 I CA -0.357 60.848 61.300 -0.158 0.000 1.227 49 I CB 1.671 39.625 38.000 -0.077 0.000 1.366 49 I HN 0.642 nan 8.210 nan 0.000 0.466 50 A N 5.815 128.368 122.820 -0.445 0.000 2.313 50 A HA 0.890 5.210 4.320 0.000 0.000 0.323 50 A C -0.614 176.720 177.584 -0.418 0.000 1.133 50 A CA -0.665 51.060 52.037 -0.520 0.000 0.847 50 A CB 1.428 19.949 19.000 -0.798 0.000 1.308 50 A HN 0.634 nan 8.150 nan 0.000 0.475 51 R N 0.896 121.310 120.500 -0.143 0.000 2.388 51 R HA 0.337 4.677 4.340 0.000 0.000 0.314 51 R C -1.414 175.079 176.300 0.321 0.000 0.959 51 R CA -0.450 55.711 56.100 0.101 0.000 0.851 51 R CB 0.788 31.121 30.300 0.054 0.000 1.168 51 R HN 0.681 nan 8.270 nan 0.000 0.472 52 D N 3.726 124.441 120.400 0.526 0.000 2.367 52 D HA 0.032 4.672 4.640 0.000 0.000 0.255 52 D C 0.072 176.490 176.300 0.196 0.000 1.300 52 D CA 0.294 54.529 54.000 0.392 0.000 0.959 52 D CB 0.802 41.800 40.800 0.330 0.000 1.064 52 D HN 0.576 nan 8.370 nan 0.000 0.509 53 K N 2.075 122.567 120.400 0.154 0.000 2.280 53 K HA -0.065 4.255 4.320 0.000 0.000 0.202 53 K C 1.741 178.382 176.600 0.068 0.000 1.047 53 K CA 0.614 56.958 56.287 0.094 0.000 0.942 53 K CB 0.348 32.898 32.500 0.082 0.000 0.739 53 K HN 0.314 nan 8.250 nan 0.000 0.457 54 V N 0.755 120.713 119.914 0.074 0.000 2.255 54 V HA -0.180 3.940 4.120 0.000 0.000 0.243 54 V C 2.158 178.274 176.094 0.038 0.000 1.038 54 V CA 1.847 64.179 62.300 0.054 0.000 1.008 54 V CB -0.486 31.371 31.823 0.056 0.000 0.645 54 V HN 0.242 nan 8.190 nan 0.000 0.449 55 V N -1.283 118.655 119.914 0.040 0.000 3.649 55 V HA 0.533 4.653 4.120 0.000 0.000 0.275 55 V C 1.428 177.492 176.094 -0.050 0.000 1.281 55 V CA 0.576 62.871 62.300 -0.007 0.000 1.143 55 V CB -0.613 31.202 31.823 -0.013 0.000 0.892 55 V HN 0.911 nan 8.190 nan 0.000 0.441 56 G N 0.667 109.460 108.800 -0.013 0.000 2.246 56 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 56 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 56 G C -0.055 174.808 174.900 -0.061 0.000 1.055 56 G CA 0.738 45.825 45.100 -0.021 0.000 0.851 56 G HN 0.697 nan 8.290 nan 0.000 0.500 57 K N -0.149 120.211 120.400 -0.067 0.000 2.426 57 K HA 0.442 4.762 4.320 0.000 0.000 0.251 57 K C -0.824 175.857 176.600 0.135 0.000 0.941 57 K CA -1.164 55.043 56.287 -0.133 0.000 0.808 57 K CB 1.605 33.730 32.500 -0.624 0.000 1.265 57 K HN 0.048 nan 8.250 nan 0.000 0.432 58 D N 1.557 122.056 120.400 0.164 0.000 2.339 58 D HA 0.184 4.824 4.640 0.000 0.000 0.245 58 D C -0.626 176.005 176.300 0.551 0.000 1.115 58 D CA 0.415 54.572 54.000 0.262 0.000 0.917 58 D CB 0.631 41.509 40.800 0.130 0.000 1.192 58 D HN 0.367 nan 8.370 nan 0.000 0.428 59 Y N -1.635 118.822 120.300 0.262 0.000 2.562 59 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 59 Y C -1.169 174.810 175.900 0.131 0.000 1.045 59 Y CA -1.314 56.928 58.100 0.235 0.000 1.028 59 Y CB 0.875 39.463 38.460 0.213 0.000 1.297 59 Y HN 0.102 nan 8.280 nan 0.000 0.463 60 L N 3.245 124.595 121.223 0.212 0.000 2.379 60 L HA 0.553 4.893 4.340 0.000 0.000 0.269 60 L C -0.661 176.292 176.870 0.137 0.000 1.084 60 L CA -0.992 53.904 54.840 0.092 0.000 0.802 60 L CB 1.446 43.569 42.059 0.108 0.000 1.175 60 L HN 0.599 nan 8.230 nan 0.000 0.448 61 L N 2.422 123.624 121.223 -0.036 0.000 2.349 61 L HA 0.594 4.934 4.340 0.000 0.000 0.278 61 L C -0.398 176.470 176.870 -0.004 0.000 0.996 61 L CA -0.567 54.183 54.840 -0.149 0.000 0.825 61 L CB 1.533 43.203 42.059 -0.649 0.000 1.243 61 L HN 0.796 nan 8.230 nan 0.000 0.412 62 C N -0.948 118.432 119.300 0.135 0.000 3.308 62 C HA 0.463 4.923 4.460 0.000 0.000 0.360 62 C C 1.288 176.358 174.990 0.134 0.000 1.695 62 C CA -0.595 58.510 59.018 0.145 0.000 1.366 62 C CB 1.777 29.645 27.740 0.213 0.000 2.121 62 C HN 0.833 nan 8.230 nan 0.000 0.442 63 D N -0.946 119.423 120.400 -0.051 0.000 2.178 63 D HA -0.061 4.579 4.640 0.000 0.000 0.201 63 D C 1.355 177.456 176.300 -0.331 0.000 0.980 63 D CA 1.619 55.476 54.000 -0.238 0.000 0.842 63 D CB -0.228 40.314 40.800 -0.430 0.000 0.948 63 D HN 0.690 nan 8.370 nan 0.000 0.472 64 Y N 0.078 120.297 120.300 -0.135 0.000 2.616 64 Y HA 0.035 4.585 4.550 0.000 0.000 0.296 64 Y C 1.466 177.187 175.900 -0.299 0.000 1.154 64 Y CA 0.747 58.667 58.100 -0.300 0.000 1.325 64 Y CB -0.255 38.038 38.460 -0.278 0.000 1.007 64 Y HN 0.136 nan 8.280 nan 0.000 0.542 65 N N -0.260 118.335 118.700 -0.174 0.000 2.197 65 N HA 0.054 4.794 4.740 0.000 0.000 0.228 65 N C -0.047 175.385 175.510 -0.129 0.000 1.212 65 N CA -0.193 52.641 53.050 -0.360 0.000 0.883 65 N CB 0.181 38.010 38.487 -1.097 0.000 1.107 65 N HN 0.183 nan 8.380 nan 0.000 0.519 66 R N 0.569 120.988 120.500 -0.136 0.000 2.404 66 R HA 0.269 4.609 4.340 0.000 0.000 0.291 66 R C -1.513 174.686 176.300 -0.169 0.000 1.025 66 R CA -0.243 55.650 56.100 -0.344 0.000 0.991 66 R CB 0.760 30.786 30.300 -0.457 0.000 1.053 66 R HN -0.080 nan 8.270 nan 0.000 0.479 67 D N 2.599 122.913 120.400 -0.143 0.000 2.736 67 D HA 0.346 4.986 4.640 0.000 0.000 0.243 67 D C 0.401 176.539 176.300 -0.270 0.000 1.304 67 D CA 0.889 54.758 54.000 -0.219 0.000 0.934 67 D CB 1.590 42.183 40.800 -0.345 0.000 1.382 67 D HN 0.772 nan 8.370 nan 0.000 0.571 68 G N 4.470 113.137 108.800 -0.223 0.000 2.557 68 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 68 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 68 G C 0.306 175.089 174.900 -0.195 0.000 1.162 68 G CA 0.428 45.418 45.100 -0.185 0.000 0.964 68 G HN 0.534 nan 8.290 nan 0.000 0.541 69 D N 1.343 121.642 120.400 -0.168 0.000 2.538 69 D HA 0.516 5.156 4.640 0.000 0.000 0.231 69 D C 0.262 176.475 176.300 -0.145 0.000 1.229 69 D CA 0.487 54.398 54.000 -0.148 0.000 0.828 69 D CB 0.755 41.520 40.800 -0.060 0.000 1.035 69 D HN 0.333 nan 8.370 nan 0.000 0.495 70 S N -0.283 115.299 115.700 -0.198 0.000 2.648 70 S HA 0.612 5.082 4.470 0.000 0.000 0.305 70 S C -0.875 173.655 174.600 -0.117 0.000 1.094 70 S CA -0.544 57.644 58.200 -0.019 0.000 0.983 70 S CB 1.570 64.838 63.200 0.113 0.000 1.101 70 S HN 0.020 nan 8.310 nan 0.000 0.514 71 Y N 0.523 120.977 120.300 0.256 0.000 2.462 71 Y HA 0.518 5.068 4.550 0.000 0.000 0.346 71 Y C 0.261 176.060 175.900 -0.167 0.000 0.976 71 Y CA -0.870 57.294 58.100 0.107 0.000 1.044 71 Y CB 1.328 39.872 38.460 0.139 0.000 1.230 71 Y HN 0.476 nan 8.280 nan 0.000 0.455 72 R N 1.733 121.980 120.500 -0.423 0.000 2.221 72 R HA 0.379 4.719 4.340 0.000 0.000 0.327 72 R C -0.308 175.721 176.300 -0.453 0.000 1.033 72 R CA -0.290 55.354 56.100 -0.761 0.000 0.887 72 R CB 0.795 30.488 30.300 -1.012 0.000 1.057 72 R HN 0.708 nan 8.270 nan 0.000 0.455 73 S N 5.689 121.029 115.700 -0.600 0.000 2.505 73 S HA 0.198 4.668 4.470 0.000 0.000 0.276 73 S C -1.410 172.936 174.600 -0.422 0.000 1.274 73 S CA -1.457 56.184 58.200 -0.932 0.000 1.053 73 S CB 1.154 63.782 63.200 -0.954 0.000 0.919 73 S HN 0.608 nan 8.310 nan 0.000 0.490 74 P HA 0.006 nan 4.420 nan 0.000 0.230 74 P C 0.499 177.534 177.300 -0.441 0.000 1.158 74 P CA 0.782 63.644 63.100 -0.397 0.000 0.769 74 P CB -0.038 31.245 31.700 -0.695 0.000 0.807 75 W N 1.382 122.625 121.300 -0.095 0.000 2.488 75 W HA -0.026 4.634 4.660 0.000 0.000 0.304 75 W C 2.525 179.009 176.519 -0.059 0.000 1.175 75 W CA 1.178 58.488 57.345 -0.059 0.000 1.365 75 W CB -0.952 28.482 29.460 -0.042 0.000 1.131 75 W HN -0.023 nan 8.180 nan 0.000 0.520 76 S N -0.433 115.332 115.700 0.109 0.000 2.540 76 S HA 0.108 4.578 4.470 0.000 0.000 0.218 76 S C 0.711 175.309 174.600 -0.002 0.000 0.977 76 S CA 0.329 58.563 58.200 0.056 0.000 0.918 76 S CB -0.415 62.815 63.200 0.049 0.000 0.806 76 S HN 0.326 nan 8.310 nan 0.000 0.496 77 N N 1.009 119.676 118.700 -0.056 0.000 2.725 77 N HA -0.173 4.567 4.740 0.000 0.000 0.249 77 N C -0.713 174.752 175.510 -0.074 0.000 1.103 77 N CA 0.978 53.984 53.050 -0.073 0.000 0.707 77 N CB -1.458 37.015 38.487 -0.023 0.000 1.043 77 N HN 0.695 nan 8.380 nan 0.000 0.553 78 K N -0.671 119.666 120.400 -0.106 0.000 2.400 78 K HA 0.477 4.797 4.320 0.000 0.000 0.246 78 K C -0.826 175.702 176.600 -0.119 0.000 0.995 78 K CA -0.621 55.642 56.287 -0.040 0.000 0.840 78 K CB 1.015 33.529 32.500 0.022 0.000 1.293 78 K HN 0.048 nan 8.250 nan 0.000 0.445 79 Y N 0.328 120.629 120.300 0.003 0.000 2.320 79 Y HA 0.289 4.839 4.550 0.000 0.000 0.324 79 Y C -0.430 175.505 175.900 0.059 0.000 1.190 79 Y CA 0.112 58.224 58.100 0.020 0.000 1.215 79 Y CB 1.539 39.995 38.460 -0.007 0.000 1.221 79 Y HN 0.505 nan 8.280 nan 0.000 0.486 80 D N 3.944 124.506 120.400 0.271 0.000 2.936 80 D HA 0.328 4.968 4.640 0.000 0.000 0.238 80 D C -2.833 173.618 176.300 0.250 0.000 1.248 80 D CA -1.994 52.148 54.000 0.237 0.000 0.903 80 D CB 1.865 42.811 40.800 0.243 0.000 1.544 80 D HN 0.043 nan 8.370 nan 0.000 0.543 81 P HA 0.204 nan 4.420 nan 0.000 0.270 81 P C -2.571 174.799 177.300 0.117 0.000 1.223 81 P CA -1.134 62.039 63.100 0.122 0.000 0.785 81 P CB -0.319 31.429 31.700 0.080 0.000 0.923 82 P HA 0.111 nan 4.420 nan 0.000 0.267 82 P C -0.549 176.778 177.300 0.046 0.000 1.200 82 P CA 0.415 63.569 63.100 0.089 0.000 0.772 82 P CB 0.234 31.971 31.700 0.062 0.000 0.855 83 L N 1.960 123.199 121.223 0.027 0.000 2.381 83 L HA 0.310 4.650 4.340 0.000 0.000 0.268 83 L C 1.296 178.121 176.870 -0.075 0.000 0.997 83 L CA -0.598 54.192 54.840 -0.082 0.000 0.818 83 L CB 1.663 43.553 42.059 -0.281 0.000 1.310 83 L HN 0.261 nan 8.230 nan 0.000 0.416 84 E N 1.896 122.046 120.200 -0.084 0.000 2.000 84 E HA -0.189 4.161 4.350 0.000 0.000 0.199 84 E C -0.245 176.310 176.600 -0.075 0.000 1.011 84 E CA 1.915 58.276 56.400 -0.064 0.000 0.836 84 E CB 0.080 29.743 29.700 -0.061 0.000 0.778 84 E HN 0.569 nan 8.360 nan 0.000 0.462 85 D N -0.155 120.179 120.400 -0.110 0.000 2.408 85 D HA 0.385 5.025 4.640 0.000 0.000 0.261 85 D C -0.837 175.357 176.300 -0.178 0.000 1.190 85 D CA -0.141 53.797 54.000 -0.105 0.000 0.910 85 D CB 0.750 41.507 40.800 -0.071 0.000 1.097 85 D HN 0.284 nan 8.370 nan 0.000 0.522 86 G N 1.351 110.007 108.800 -0.239 0.000 2.410 86 G HA2 0.575 4.535 3.960 0.000 0.000 0.330 86 G HA3 0.575 4.535 3.960 0.000 0.000 0.330 86 G C -0.193 174.635 174.900 -0.119 0.000 1.142 86 G CA -0.752 44.091 45.100 -0.428 0.000 0.902 86 G HN 0.588 nan 8.290 nan 0.000 0.491 87 A N 2.541 125.320 122.820 -0.069 0.000 2.515 87 A HA 0.507 4.827 4.320 0.000 0.000 0.263 87 A C 0.555 178.244 177.584 0.174 0.000 1.096 87 A CA 0.283 52.353 52.037 0.055 0.000 0.769 87 A CB -0.143 18.873 19.000 0.027 0.000 1.040 87 A HN 0.541 nan 8.150 nan 0.000 0.505 88 M N 2.428 122.107 119.600 0.132 0.000 2.762 88 M HA 0.497 4.977 4.480 0.000 0.000 0.306 88 M C -2.456 173.910 176.300 0.110 0.000 1.223 88 M CA -1.955 53.424 55.300 0.131 0.000 0.896 88 M CB 0.967 33.632 32.600 0.107 0.000 1.684 88 M HN 0.378 nan 8.290 nan 0.000 0.491 89 P HA 0.333 nan 4.420 nan 0.000 0.290 89 P C -0.873 176.454 177.300 0.045 0.000 1.275 89 P CA -0.585 62.565 63.100 0.083 0.000 0.841 89 P CB 0.634 32.380 31.700 0.077 0.000 1.042 90 S N 0.995 116.714 115.700 0.032 0.000 2.558 90 S HA 0.102 4.572 4.470 0.000 0.000 0.293 90 S C 1.481 176.079 174.600 -0.004 0.000 1.292 90 S CA 0.021 58.227 58.200 0.011 0.000 1.063 90 S CB 0.227 63.427 63.200 -0.001 0.000 0.831 90 S HN 0.574 nan 8.310 nan 0.000 0.499 91 A N 3.434 126.254 122.820 -0.001 0.000 1.997 91 A HA -0.209 4.111 4.320 0.000 0.000 0.221 91 A C 2.295 179.867 177.584 -0.019 0.000 1.172 91 A CA 1.746 53.780 52.037 -0.005 0.000 0.645 91 A CB -0.795 18.206 19.000 0.001 0.000 0.813 91 A HN 0.929 nan 8.150 nan 0.000 0.454 92 R N -0.741 119.742 120.500 -0.029 0.000 2.080 92 R HA -0.163 4.177 4.340 0.000 0.000 0.236 92 R C 2.057 178.308 176.300 -0.082 0.000 1.137 92 R CA 2.029 58.100 56.100 -0.047 0.000 0.943 92 R CB -0.584 29.686 30.300 -0.049 0.000 0.846 92 R HN 0.460 nan 8.270 nan 0.000 0.431 93 L N 1.299 122.462 121.223 -0.099 0.000 2.072 93 L HA -0.098 4.242 4.340 0.000 0.000 0.205 93 L C 2.644 179.452 176.870 -0.103 0.000 1.079 93 L CA 1.734 56.480 54.840 -0.156 0.000 0.752 93 L CB -0.665 41.307 42.059 -0.145 0.000 0.906 93 L HN 0.106 nan 8.230 nan 0.000 0.436 94 R N 0.395 120.866 120.500 -0.048 0.000 2.119 94 R HA -0.250 4.090 4.340 0.000 0.000 0.246 94 R C 2.321 178.602 176.300 -0.030 0.000 1.146 94 R CA 2.152 58.237 56.100 -0.025 0.000 0.962 94 R CB -0.607 29.690 30.300 -0.006 0.000 0.863 94 R HN 0.427 nan 8.270 nan 0.000 0.442 95 K N -0.500 119.879 120.400 -0.035 0.000 2.097 95 K HA -0.123 4.197 4.320 0.000 0.000 0.205 95 K C 1.925 178.505 176.600 -0.032 0.000 1.050 95 K CA 1.440 57.713 56.287 -0.024 0.000 0.938 95 K CB -0.176 32.312 32.500 -0.021 0.000 0.718 95 K HN 0.255 nan 8.250 nan 0.000 0.442 96 L N 1.653 122.835 121.223 -0.069 0.000 2.109 96 L HA -0.091 4.249 4.340 0.000 0.000 0.207 96 L C 2.246 179.084 176.870 -0.053 0.000 1.086 96 L CA 1.589 56.382 54.840 -0.078 0.000 0.760 96 L CB -0.299 41.650 42.059 -0.185 0.000 0.910 96 L HN 0.234 nan 8.230 nan 0.000 0.437 97 E N -0.936 119.224 120.200 -0.066 0.000 2.023 97 E HA -0.257 4.093 4.350 0.000 0.000 0.196 97 E C 2.247 178.822 176.600 -0.041 0.000 1.003 97 E CA 1.862 58.234 56.400 -0.046 0.000 0.809 97 E CB -0.277 29.403 29.700 -0.034 0.000 0.755 97 E HN 0.316 nan 8.360 nan 0.000 0.449 98 V N 1.032 120.928 119.914 -0.030 0.000 2.380 98 V HA -0.300 3.820 4.120 0.000 0.000 0.251 98 V C 1.910 178.021 176.094 0.027 0.000 1.063 98 V CA 2.344 64.639 62.300 -0.007 0.000 1.055 98 V CB -0.318 31.517 31.823 0.021 0.000 0.657 98 V HN 0.329 nan 8.190 nan 0.000 0.455 99 E N -0.367 119.849 120.200 0.027 0.000 2.046 99 E HA -0.125 4.225 4.350 0.000 0.000 0.190 99 E C 2.289 178.931 176.600 0.070 0.000 0.982 99 E CA 1.199 57.626 56.400 0.046 0.000 0.800 99 E CB -0.390 29.331 29.700 0.034 0.000 0.756 99 E HN 0.653 nan 8.360 nan 0.000 0.449 100 A N 1.531 124.398 122.820 0.078 0.000 1.978 100 A HA -0.214 4.106 4.320 0.000 0.000 0.220 100 A C 1.873 179.579 177.584 0.202 0.000 1.170 100 A CA 1.305 53.443 52.037 0.169 0.000 0.636 100 A CB -0.459 18.628 19.000 0.145 0.000 0.810 100 A HN 0.169 nan 8.150 nan 0.000 0.448 101 N N 0.202 118.938 118.700 0.060 0.000 2.142 101 N HA -0.133 4.607 4.740 0.000 0.000 0.186 101 N C 1.277 176.878 175.510 0.153 0.000 1.023 101 N CA 1.411 54.471 53.050 0.016 0.000 0.852 101 N CB -0.336 38.020 38.487 -0.218 0.000 0.998 101 N HN 0.444 nan 8.380 nan 0.000 0.424 102 N N 1.315 120.107 118.700 0.153 0.000 2.166 102 N HA -0.072 4.668 4.740 0.000 0.000 0.186 102 N C 1.648 177.235 175.510 0.127 0.000 1.019 102 N CA 1.043 54.192 53.050 0.165 0.000 0.856 102 N CB -0.420 38.143 38.487 0.126 0.000 0.993 102 N HN 0.223 nan 8.380 nan 0.000 0.426 103 A N 0.079 122.954 122.820 0.091 0.000 1.855 103 A HA -0.024 4.296 4.320 0.000 0.000 0.215 103 A C 1.883 179.446 177.584 -0.036 0.000 1.191 103 A CA 0.953 52.980 52.037 -0.016 0.000 0.613 103 A CB -0.914 18.025 19.000 -0.102 0.000 0.829 103 A HN 0.215 nan 8.150 nan 0.000 0.442 104 F N 0.277 120.273 119.950 0.076 0.000 2.502 104 F HA -0.077 4.450 4.527 0.000 0.000 0.298 104 F C 2.105 178.027 175.800 0.203 0.000 1.111 104 F CA 1.142 59.209 58.000 0.112 0.000 1.445 104 F CB -0.063 38.934 39.000 -0.006 0.000 1.081 104 F HN 0.340 nan 8.300 nan 0.000 0.558 105 D N 0.092 120.677 120.400 0.308 0.000 2.097 105 D HA -0.189 4.451 4.640 0.000 0.000 0.195 105 D C 1.931 178.361 176.300 0.218 0.000 0.989 105 D CA 1.304 55.464 54.000 0.266 0.000 0.827 105 D CB 0.061 41.019 40.800 0.264 0.000 0.966 105 D HN 0.378 nan 8.370 nan 0.000 0.456 106 Q N -0.749 119.153 119.800 0.172 0.000 2.079 106 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 106 Q C 2.126 178.220 176.000 0.157 0.000 0.974 106 Q CA 1.081 56.958 55.803 0.123 0.000 0.840 106 Q CB -0.290 28.491 28.738 0.072 0.000 0.898 106 Q HN 0.441 nan 8.270 nan 0.000 0.430 107 Y N 1.552 121.892 120.300 0.066 0.000 2.114 107 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 107 Y C 2.450 178.526 175.900 0.293 0.000 1.165 107 Y CA 1.848 60.031 58.100 0.138 0.000 1.148 107 Y CB -0.069 38.422 38.460 0.052 0.000 0.972 107 Y HN -0.060 nan 8.280 nan 0.000 0.504 108 R N 0.299 121.052 120.500 0.422 0.000 2.082 108 R HA -0.203 4.137 4.340 0.000 0.000 0.234 108 R C 1.924 178.389 176.300 0.275 0.000 1.136 108 R CA 2.131 58.456 56.100 0.375 0.000 0.935 108 R CB -0.651 29.804 30.300 0.259 0.000 0.842 108 R HN 0.417 nan 8.270 nan 0.000 0.430 109 D N 0.653 121.154 120.400 0.167 0.000 2.158 109 D HA -0.181 4.459 4.640 0.000 0.000 0.197 109 D C 2.004 178.318 176.300 0.024 0.000 0.995 109 D CA 1.085 55.140 54.000 0.093 0.000 0.846 109 D CB -0.117 40.720 40.800 0.062 0.000 0.941 109 D HN 0.275 nan 8.370 nan 0.000 0.456 110 L N -0.960 120.249 121.223 -0.023 0.000 2.141 110 L HA -0.177 4.163 4.340 0.000 0.000 0.209 110 L C 1.862 178.545 176.870 -0.312 0.000 1.094 110 L CA 0.980 55.719 54.840 -0.168 0.000 0.763 110 L CB -0.117 41.824 42.059 -0.197 0.000 0.908 110 L HN 0.085 nan 8.230 nan 0.000 0.437 111 Y N -3.164 116.963 120.300 -0.288 0.000 2.462 111 Y HA 0.112 4.662 4.550 0.000 0.000 0.253 111 Y C 1.397 176.906 175.900 -0.651 0.000 1.095 111 Y CA 0.185 57.983 58.100 -0.502 0.000 1.283 111 Y CB 0.564 38.576 38.460 -0.746 0.000 1.138 111 Y HN -0.023 nan 8.280 nan 0.000 0.522 112 F N -0.852 119.052 119.950 -0.078 0.000 2.789 112 F HA 0.188 4.715 4.527 0.000 0.000 0.320 112 F C 0.485 176.242 175.800 -0.071 0.000 1.079 112 F CA -0.259 57.678 58.000 -0.105 0.000 1.205 112 F CB 0.310 39.254 39.000 -0.093 0.000 1.046 112 F HN -0.260 nan 8.300 nan 0.000 0.586 113 E N 1.227 121.484 120.200 0.096 0.000 2.228 113 E HA -0.072 4.278 4.350 0.000 0.000 0.213 113 E C 0.507 177.149 176.600 0.069 0.000 1.282 113 E CA 0.485 56.913 56.400 0.046 0.000 0.707 113 E CB -1.371 28.326 29.700 -0.006 0.000 1.150 113 E HN 0.658 nan 8.360 nan 0.000 0.362 114 G N -1.671 107.189 108.800 0.100 0.000 2.302 114 G HA2 0.464 4.424 3.960 0.000 0.000 0.276 114 G HA3 0.464 4.424 3.960 0.000 0.000 0.276 114 G C 0.242 175.192 174.900 0.083 0.000 1.316 114 G CA -0.129 45.020 45.100 0.080 0.000 0.988 114 G HN 1.130 nan 8.290 nan 0.000 0.479 115 G N -2.468 106.368 108.800 0.060 0.000 2.741 115 G HA2 0.332 4.292 3.960 0.000 0.000 0.222 115 G HA3 0.332 4.292 3.960 0.000 0.000 0.222 115 G C -0.334 174.588 174.900 0.037 0.000 1.364 115 G CA 0.458 45.577 45.100 0.032 0.000 0.866 115 G HN 1.932 nan 8.290 nan 0.000 0.555 116 V N 0.364 120.295 119.914 0.028 0.000 2.680 116 V HA 0.830 4.950 4.120 0.000 0.000 0.309 116 V C 0.520 176.653 176.094 0.065 0.000 1.052 116 V CA 0.164 62.511 62.300 0.078 0.000 0.908 116 V CB 1.717 33.596 31.823 0.094 0.000 1.001 116 V HN 1.867 nan 8.190 nan 0.000 0.431 117 S N 2.458 118.235 115.700 0.129 0.000 2.542 117 S HA 0.892 5.362 4.470 0.000 0.000 0.293 117 S C -0.764 173.875 174.600 0.065 0.000 1.089 117 S CA -0.580 57.678 58.200 0.096 0.000 0.961 117 S CB 2.139 65.424 63.200 0.141 0.000 1.062 117 S HN 0.659 nan 8.310 nan 0.000 0.483 118 S N 0.848 116.496 115.700 -0.086 0.000 2.536 118 S HA 0.674 5.144 4.470 0.000 0.000 0.271 118 S C -1.442 172.842 174.600 -0.527 0.000 1.134 118 S CA -0.664 57.326 58.200 -0.350 0.000 0.897 118 S CB 1.751 64.756 63.200 -0.326 0.000 1.094 118 S HN 0.787 nan 8.310 nan 0.000 0.473 119 V N 3.390 122.879 119.914 -0.709 0.000 2.531 119 V HA 0.533 4.653 4.120 0.000 0.000 0.301 119 V C -1.783 173.922 176.094 -0.648 0.000 1.034 119 V CA -0.569 61.399 62.300 -0.555 0.000 0.865 119 V CB 1.257 32.892 31.823 -0.313 0.000 0.995 119 V HN 0.871 nan 8.190 nan 0.000 0.424 120 Y N 4.815 125.118 120.300 0.005 0.000 2.350 120 Y HA 0.683 5.233 4.550 0.000 0.000 0.338 120 Y C -0.085 175.932 175.900 0.195 0.000 0.961 120 Y CA -0.902 57.252 58.100 0.089 0.000 1.100 120 Y CB 1.556 40.103 38.460 0.144 0.000 1.179 120 Y HN 0.385 nan 8.280 nan 0.000 0.454 121 L N 3.494 124.904 121.223 0.311 0.000 2.331 121 L HA 0.594 4.934 4.340 0.000 0.000 0.275 121 L C -0.928 176.178 176.870 0.395 0.000 1.022 121 L CA -0.833 54.140 54.840 0.221 0.000 0.812 121 L CB 1.618 43.705 42.059 0.046 0.000 1.257 121 L HN 0.854 nan 8.230 nan 0.000 0.435 122 W N 0.736 122.104 121.300 0.114 0.000 3.083 122 W HA 0.487 5.147 4.660 0.000 0.000 0.333 122 W C -1.213 175.376 176.519 0.117 0.000 1.217 122 W CA -0.885 56.519 57.345 0.097 0.000 1.170 122 W CB 0.622 30.144 29.460 0.103 0.000 1.437 122 W HN 0.240 nan 8.180 nan 0.000 0.557 123 D N 2.623 123.162 120.400 0.232 0.000 2.351 123 D HA 0.284 4.924 4.640 0.000 0.000 0.251 123 D C -0.080 176.305 176.300 0.141 0.000 1.137 123 D CA 0.166 54.240 54.000 0.123 0.000 0.879 123 D CB 1.880 42.742 40.800 0.102 0.000 1.181 123 D HN 0.362 nan 8.370 nan 0.000 0.448 124 L N 1.429 122.688 121.223 0.060 0.000 2.793 124 L HA 0.187 4.527 4.340 0.000 0.000 0.242 124 L C 1.316 178.211 176.870 0.042 0.000 1.315 124 L CA -0.792 54.085 54.840 0.062 0.000 1.263 124 L CB 0.814 42.867 42.059 -0.010 0.000 2.076 124 L HN 0.212 nan 8.230 nan 0.000 0.575 125 D N -1.214 119.212 120.400 0.043 0.000 2.178 125 D HA -0.043 4.597 4.640 0.000 0.000 0.217 125 D C 0.641 176.862 176.300 -0.131 0.000 0.992 125 D CA 1.527 55.525 54.000 -0.003 0.000 0.895 125 D CB 0.073 40.936 40.800 0.105 0.000 1.031 125 D HN 0.349 nan 8.370 nan 0.000 0.453 126 H N -0.486 118.584 119.070 0.001 0.000 2.499 126 H HA 0.564 5.120 4.556 0.000 0.000 0.262 126 H C 0.555 175.869 175.328 -0.024 0.000 1.363 126 H CA 0.140 56.184 56.048 -0.006 0.000 1.072 126 H CB 0.268 30.022 29.762 -0.012 0.000 1.602 126 H HN 0.247 nan 8.280 nan 0.000 0.526 127 G N -0.267 108.554 108.800 0.035 0.000 2.332 127 G HA2 0.141 4.101 3.960 0.000 0.000 0.265 127 G HA3 0.141 4.101 3.960 0.000 0.000 0.265 127 G C -1.465 173.469 174.900 0.056 0.000 1.329 127 G CA -0.467 44.642 45.100 0.017 0.000 0.949 127 G HN 0.278 nan 8.290 nan 0.000 0.476 128 F N -1.535 118.284 119.950 -0.218 0.000 2.692 128 F HA 0.976 5.503 4.527 0.000 0.000 0.320 128 F C -0.107 175.434 175.800 -0.432 0.000 1.123 128 F CA -0.903 56.916 58.000 -0.302 0.000 0.961 128 F CB 1.429 40.266 39.000 -0.273 0.000 1.383 128 F HN 1.464 nan 8.300 nan 0.000 0.483 129 A N 0.114 122.573 122.820 -0.602 0.000 2.469 129 A HA 0.945 5.265 4.320 0.000 0.000 0.299 129 A C -0.720 176.245 177.584 -1.032 0.000 1.098 129 A CA -0.462 50.984 52.037 -0.985 0.000 0.737 129 A CB 1.340 19.548 19.000 -1.320 0.000 1.312 129 A HN 1.692 nan 8.150 nan 0.000 0.414 130 G N -1.070 107.278 108.800 -0.753 0.000 2.660 130 G HA2 0.623 4.583 3.960 0.000 0.000 0.294 130 G HA3 0.623 4.583 3.960 0.000 0.000 0.294 130 G C -1.811 172.982 174.900 -0.179 0.000 1.369 130 G CA -0.453 44.426 45.100 -0.368 0.000 0.912 130 G HN 1.498 nan 8.290 nan 0.000 0.479 131 V N 1.188 121.133 119.914 0.052 0.000 2.540 131 V HA 0.698 4.818 4.120 0.000 0.000 0.302 131 V C -0.950 175.097 176.094 -0.079 0.000 1.035 131 V CA -0.851 61.459 62.300 0.018 0.000 0.873 131 V CB 1.360 33.242 31.823 0.097 0.000 0.992 131 V HN 0.571 nan 8.190 nan 0.000 0.428 132 I N 7.534 128.018 120.570 -0.144 0.000 2.362 132 I HA 0.485 4.655 4.170 0.000 0.000 0.289 132 I C -0.620 175.450 176.117 -0.078 0.000 0.994 132 I CA -0.223 60.918 61.300 -0.265 0.000 1.158 132 I CB 1.540 39.181 38.000 -0.600 0.000 1.315 132 I HN 0.361 nan 8.210 nan 0.000 0.451 133 L N 7.463 128.640 121.223 -0.076 0.000 2.341 133 L HA 0.673 5.013 4.340 0.000 0.000 0.278 133 L C -0.687 176.190 176.870 0.013 0.000 1.005 133 L CA -0.573 54.269 54.840 0.002 0.000 0.818 133 L CB 1.855 43.940 42.059 0.044 0.000 1.259 133 L HN 0.471 nan 8.230 nan 0.000 0.418 134 I N 3.074 123.665 120.570 0.035 0.000 2.569 134 I HA 0.415 4.585 4.170 0.000 0.000 0.290 134 I C -0.654 175.465 176.117 0.002 0.000 1.088 134 I CA -0.565 60.713 61.300 -0.036 0.000 1.047 134 I CB 2.470 40.365 38.000 -0.175 0.000 1.237 134 I HN 0.517 nan 8.210 nan 0.000 0.421 135 K N 5.424 125.812 120.400 -0.020 0.000 2.463 135 K HA 0.563 4.883 4.320 0.000 0.000 0.255 135 K C -1.317 175.300 176.600 0.029 0.000 0.942 135 K CA -0.736 55.591 56.287 0.066 0.000 0.814 135 K CB 1.806 34.351 32.500 0.076 0.000 1.122 135 K HN 0.468 nan 8.250 nan 0.000 0.425 136 K N 2.598 123.067 120.400 0.116 0.000 2.397 136 K HA 0.589 4.909 4.320 0.000 0.000 0.253 136 K C -1.821 174.901 176.600 0.203 0.000 0.932 136 K CA -0.482 55.881 56.287 0.127 0.000 0.795 136 K CB 2.044 34.634 32.500 0.150 0.000 1.159 136 K HN 0.551 nan 8.250 nan 0.000 0.424 137 A N 2.738 125.648 122.820 0.149 0.000 2.337 137 A HA 0.753 5.073 4.320 0.000 0.000 0.329 137 A C 0.079 177.739 177.584 0.128 0.000 1.146 137 A CA -0.404 51.721 52.037 0.147 0.000 0.800 137 A CB 1.143 20.206 19.000 0.105 0.000 1.220 137 A HN 0.819 nan 8.150 nan 0.000 0.472 138 G N 0.834 109.714 108.800 0.134 0.000 2.572 138 G HA2 0.463 4.423 3.960 0.000 0.000 0.261 138 G HA3 0.463 4.423 3.960 0.000 0.000 0.261 138 G C -0.618 174.329 174.900 0.078 0.000 1.197 138 G CA -0.368 44.795 45.100 0.105 0.000 0.870 138 G HN 0.819 nan 8.290 nan 0.000 0.548 139 D N -0.603 119.833 120.400 0.060 0.000 2.302 139 D HA 0.308 4.948 4.640 0.000 0.000 0.248 139 D C 1.146 177.471 176.300 0.042 0.000 1.094 139 D CA -0.351 53.676 54.000 0.045 0.000 0.897 139 D CB 1.322 42.142 40.800 0.034 0.000 1.200 139 D HN 0.394 nan 8.370 nan 0.000 0.429 140 G N 0.628 109.450 108.800 0.035 0.000 2.848 140 G HA2 -0.132 3.828 3.960 0.000 0.000 0.208 140 G HA3 -0.132 3.828 3.960 0.000 0.000 0.208 140 G C 1.182 176.096 174.900 0.024 0.000 1.152 140 G CA -0.075 45.044 45.100 0.030 0.000 0.789 140 G HN 0.419 nan 8.290 nan 0.000 0.531 141 S N 0.058 115.772 115.700 0.023 0.000 2.368 141 S HA 0.035 4.505 4.470 0.000 0.000 0.224 141 S C 1.252 175.863 174.600 0.018 0.000 1.029 141 S CA 0.762 58.973 58.200 0.018 0.000 0.988 141 S CB 0.083 63.292 63.200 0.015 0.000 0.838 141 S HN 0.440 nan 8.310 nan 0.000 0.462 142 K N 1.008 121.421 120.400 0.023 0.000 2.087 142 K HA 0.288 4.608 4.320 0.000 0.000 0.255 142 K C 0.556 177.173 176.600 0.029 0.000 0.988 142 K CA -0.613 55.688 56.287 0.023 0.000 0.915 142 K CB 0.462 32.977 32.500 0.024 0.000 1.043 142 K HN -0.254 nan 8.250 nan 0.000 0.457 143 K N 1.103 121.519 120.400 0.027 0.000 2.555 143 K HA 0.118 4.438 4.320 0.000 0.000 0.193 143 K C 0.045 176.670 176.600 0.041 0.000 1.032 143 K CA 0.666 56.971 56.287 0.031 0.000 1.004 143 K CB -0.123 32.392 32.500 0.026 0.000 0.804 143 K HN 0.506 nan 8.250 nan 0.000 0.496 144 I N 2.343 122.943 120.570 0.050 0.000 2.418 144 I HA 0.150 4.320 4.170 0.000 0.000 0.287 144 I C -0.050 176.116 176.117 0.083 0.000 1.008 144 I CA -0.857 60.485 61.300 0.069 0.000 1.104 144 I CB 1.674 39.718 38.000 0.075 0.000 1.264 144 I HN -0.303 nan 8.210 nan 0.000 0.438 145 K N 4.744 125.198 120.400 0.090 0.000 2.298 145 K HA 0.526 4.846 4.320 0.000 0.000 0.280 145 K C 0.152 176.839 176.600 0.146 0.000 1.032 145 K CA -0.186 56.162 56.287 0.101 0.000 0.958 145 K CB 1.677 34.228 32.500 0.085 0.000 0.978 145 K HN 0.871 nan 8.250 nan 0.000 0.472 146 G N 0.510 109.407 108.800 0.161 0.000 2.667 146 G HA2 0.516 4.476 3.960 0.000 0.000 0.298 146 G HA3 0.516 4.476 3.960 0.000 0.000 0.298 146 G C -1.579 173.470 174.900 0.249 0.000 1.377 146 G CA -0.418 44.814 45.100 0.219 0.000 0.964 146 G HN 0.637 nan 8.290 nan 0.000 0.493 147 C N 2.131 121.636 119.300 0.343 0.000 2.985 147 C HA 0.880 5.340 4.460 0.000 0.000 0.314 147 C C -1.952 173.323 174.990 0.474 0.000 1.215 147 C CA -0.728 58.526 59.018 0.393 0.000 1.414 147 C CB 1.478 29.442 27.740 0.372 0.000 1.842 147 C HN 0.833 nan 8.230 nan 0.000 0.477 148 W N 5.688 127.121 121.300 0.222 0.000 2.647 148 W HA 0.461 5.121 4.660 0.000 0.000 0.328 148 W C -1.656 174.945 176.519 0.135 0.000 1.018 148 W CA -0.230 57.212 57.345 0.162 0.000 1.245 148 W CB 1.487 31.070 29.460 0.206 0.000 1.356 148 W HN 0.687 nan 8.180 nan 0.000 0.443 149 D N 3.893 124.332 120.400 0.065 0.000 2.308 149 D HA 0.277 4.917 4.640 0.000 0.000 0.242 149 D C -0.730 175.506 176.300 -0.106 0.000 1.059 149 D CA -0.154 53.899 54.000 0.089 0.000 0.830 149 D CB 2.284 43.168 40.800 0.139 0.000 1.161 149 D HN 0.021 nan 8.370 nan 0.000 0.494 150 S N 1.611 117.349 115.700 0.063 0.000 2.437 150 S HA 0.536 5.006 4.470 0.000 0.000 0.305 150 S C 0.063 174.575 174.600 -0.145 0.000 1.109 150 S CA -0.587 57.594 58.200 -0.032 0.000 1.099 150 S CB 0.750 64.104 63.200 0.257 0.000 1.004 150 S HN 0.279 nan 8.310 nan 0.000 0.475 151 I N 4.603 124.999 120.570 -0.290 0.000 2.448 151 I HA 0.305 4.475 4.170 0.000 0.000 0.281 151 I C -0.676 175.257 176.117 -0.306 0.000 1.027 151 I CA -0.511 60.672 61.300 -0.194 0.000 1.111 151 I CB 0.971 38.946 38.000 -0.042 0.000 1.236 151 I HN 0.516 nan 8.210 nan 0.000 0.452 152 H N 5.860 124.914 119.070 -0.026 0.000 2.541 152 H HA 0.458 5.014 4.556 0.000 0.000 0.316 152 H C -0.733 174.540 175.328 -0.091 0.000 1.043 152 H CA -0.616 55.393 56.048 -0.065 0.000 1.232 152 H CB 2.305 31.993 29.762 -0.123 0.000 1.406 152 H HN 0.190 nan 8.280 nan 0.000 0.469 153 V N 4.889 124.823 119.914 0.033 0.000 2.334 153 V HA 0.145 4.265 4.120 0.000 0.000 0.281 153 V C 0.152 176.212 176.094 -0.057 0.000 1.016 153 V CA -0.663 61.616 62.300 -0.036 0.000 0.832 153 V CB 1.955 33.767 31.823 -0.019 0.000 0.999 153 V HN 0.425 nan 8.190 nan 0.000 0.439 154 V N 4.917 124.753 119.914 -0.130 0.000 2.581 154 V HA 0.604 4.724 4.120 0.000 0.000 0.303 154 V C -0.304 175.639 176.094 -0.252 0.000 1.041 154 V CA -0.308 61.902 62.300 -0.150 0.000 0.907 154 V CB 2.003 33.744 31.823 -0.136 0.000 0.994 154 V HN 1.010 nan 8.190 nan 0.000 0.442 155 E N 4.218 124.286 120.200 -0.220 0.000 2.176 155 E HA 0.607 4.957 4.350 0.000 0.000 0.267 155 E C -1.726 174.654 176.600 -0.367 0.000 0.893 155 E CA -0.618 55.603 56.400 -0.299 0.000 0.761 155 E CB 2.014 31.611 29.700 -0.172 0.000 1.133 155 E HN 0.544 nan 8.360 nan 0.000 0.409 156 V N 4.689 124.239 119.914 -0.608 0.000 2.357 156 V HA 0.266 4.386 4.120 0.000 0.000 0.284 156 V C -0.479 175.306 176.094 -0.516 0.000 1.018 156 V CA -0.738 61.113 62.300 -0.749 0.000 0.841 156 V CB 1.228 32.282 31.823 -1.282 0.000 0.991 156 V HN 0.715 nan 8.190 nan 0.000 0.437 157 Q N 3.179 122.763 119.800 -0.360 0.000 2.431 157 Q HA 0.375 4.715 4.340 0.000 0.000 0.249 157 Q C -0.400 175.517 176.000 -0.138 0.000 1.025 157 Q CA -0.222 55.480 55.803 -0.168 0.000 0.835 157 Q CB 1.749 30.449 28.738 -0.063 0.000 1.207 157 Q HN 0.701 nan 8.270 nan 0.000 0.490 158 E N 2.826 122.980 120.200 -0.077 0.000 2.344 158 E HA 0.042 4.392 4.350 0.000 0.000 0.270 158 E C -0.283 176.332 176.600 0.025 0.000 1.021 158 E CA -0.145 56.256 56.400 0.002 0.000 0.887 158 E CB 0.720 30.467 29.700 0.078 0.000 0.997 158 E HN 0.176 nan 8.360 nan 0.000 0.429 159 K N 1.327 121.737 120.400 0.018 0.000 2.168 159 K HA 0.061 4.381 4.320 0.000 0.000 0.258 159 K C 1.118 177.740 176.600 0.036 0.000 1.010 159 K CA -0.041 56.256 56.287 0.016 0.000 0.929 159 K CB 1.052 33.554 32.500 0.004 0.000 0.998 159 K HN 0.568 nan 8.250 nan 0.000 0.479 160 S N -0.154 115.566 115.700 0.033 0.000 2.419 160 S HA -0.180 4.290 4.470 0.000 0.000 0.233 160 S C 1.864 176.484 174.600 0.033 0.000 1.016 160 S CA 1.482 59.707 58.200 0.042 0.000 0.974 160 S CB -0.411 62.809 63.200 0.035 0.000 0.786 160 S HN 0.644 nan 8.310 nan 0.000 0.492 161 S N 1.535 117.250 115.700 0.025 0.000 2.383 161 S HA 0.372 4.842 4.470 0.000 0.000 0.227 161 S C 1.514 176.129 174.600 0.025 0.000 1.026 161 S CA 0.331 58.544 58.200 0.021 0.000 0.981 161 S CB -1.483 61.726 63.200 0.015 0.000 0.818 161 S HN 1.529 nan 8.310 nan 0.000 0.472 162 G N 1.457 110.277 108.800 0.033 0.000 2.725 162 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 162 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 162 G C 0.220 175.132 174.900 0.020 0.000 1.357 162 G CA -0.029 45.091 45.100 0.034 0.000 0.866 162 G HN 0.532 nan 8.290 nan 0.000 0.548 163 R N -2.129 118.375 120.500 0.007 0.000 3.995 163 R HA -0.179 4.161 4.340 0.000 0.000 0.445 163 R C 0.894 177.203 176.300 0.015 0.000 0.997 163 R CA 2.899 59.001 56.100 0.003 0.000 1.513 163 R CB -1.678 28.625 30.300 0.006 0.000 2.145 163 R HN 1.713 nan 8.270 nan 0.000 0.533 164 T N -1.424 113.145 114.554 0.024 0.000 3.041 164 T HA 0.787 5.137 4.350 0.000 0.000 0.321 164 T C -1.868 172.852 174.700 0.032 0.000 1.184 164 T CA 0.052 62.175 62.100 0.038 0.000 1.050 164 T CB 1.839 70.727 68.868 0.033 0.000 1.159 164 T HN 0.398 nan 8.240 nan 0.000 0.469 165 A N 2.926 125.762 122.820 0.026 0.000 2.587 165 A HA 0.731 5.051 4.320 0.000 0.000 0.293 165 A C -1.734 175.744 177.584 -0.178 0.000 1.087 165 A CA -0.667 51.308 52.037 -0.103 0.000 0.692 165 A CB 1.447 20.346 19.000 -0.169 0.000 1.291 165 A HN 0.992 nan 8.150 nan 0.000 0.407 166 H N -0.022 118.827 119.070 -0.368 0.000 2.476 166 H HA 0.668 5.224 4.556 0.000 0.000 0.328 166 H C -1.894 173.185 175.328 -0.415 0.000 1.073 166 H CA -0.220 55.671 56.048 -0.263 0.000 1.229 166 H CB 0.598 30.276 29.762 -0.140 0.000 1.432 166 H HN 0.493 nan 8.280 nan 0.000 0.477 167 Y N 3.465 123.464 120.300 -0.502 0.000 2.335 167 Y HA 0.345 4.895 4.550 0.000 0.000 0.338 167 Y C 0.017 175.649 175.900 -0.446 0.000 0.977 167 Y CA -0.832 57.038 58.100 -0.384 0.000 1.114 167 Y CB 1.445 39.767 38.460 -0.232 0.000 1.182 167 Y HN 0.408 nan 8.280 nan 0.000 0.463 168 K N 3.885 124.186 120.400 -0.165 0.000 2.265 168 K HA 0.495 4.815 4.320 0.000 0.000 0.267 168 K C -1.559 175.006 176.600 -0.058 0.000 0.994 168 K CA -0.896 55.326 56.287 -0.108 0.000 0.860 168 K CB 1.805 34.265 32.500 -0.066 0.000 1.099 168 K HN 0.420 nan 8.250 nan 0.000 0.448 169 L N 2.368 123.570 121.223 -0.036 0.000 2.333 169 L HA 0.396 4.736 4.340 0.000 0.000 0.280 169 L C -0.974 175.904 176.870 0.013 0.000 1.004 169 L CA 0.087 54.918 54.840 -0.015 0.000 0.820 169 L CB 2.035 44.083 42.059 -0.019 0.000 1.247 169 L HN 0.466 nan 8.230 nan 0.000 0.416 170 T N 3.339 117.908 114.554 0.026 0.000 2.833 170 T HA 0.528 4.878 4.350 0.000 0.000 0.297 170 T C -0.550 174.180 174.700 0.051 0.000 1.015 170 T CA -0.369 61.754 62.100 0.038 0.000 0.963 170 T CB 0.902 69.794 68.868 0.041 0.000 0.955 170 T HN 0.590 nan 8.240 nan 0.000 0.449 171 S N 2.417 118.150 115.700 0.055 0.000 2.482 171 S HA 0.716 5.186 4.470 0.000 0.000 0.303 171 S C -0.173 174.398 174.600 -0.048 0.000 1.091 171 S CA -0.702 57.518 58.200 0.035 0.000 1.057 171 S CB 1.501 64.821 63.200 0.200 0.000 1.031 171 S HN 0.646 nan 8.310 nan 0.000 0.485 172 T N 2.344 116.818 114.554 -0.133 0.000 2.848 172 T HA 0.520 4.870 4.350 0.000 0.000 0.285 172 T C -0.773 173.784 174.700 -0.237 0.000 0.995 172 T CA -0.483 61.532 62.100 -0.142 0.000 0.970 172 T CB 1.341 70.155 68.868 -0.090 0.000 0.976 172 T HN 0.323 nan 8.240 nan 0.000 0.441 173 V N 4.509 124.253 119.914 -0.285 0.000 2.417 173 V HA 0.483 4.603 4.120 0.000 0.000 0.291 173 V C -0.234 175.552 176.094 -0.514 0.000 1.024 173 V CA -0.730 61.281 62.300 -0.481 0.000 0.861 173 V CB 1.524 32.947 31.823 -0.667 0.000 0.985 173 V HN 0.862 nan 8.190 nan 0.000 0.436 174 M N 5.806 125.093 119.600 -0.522 0.000 2.149 174 M HA 0.512 4.992 4.480 0.000 0.000 0.342 174 M C -1.164 174.638 176.300 -0.829 0.000 1.068 174 M CA -0.604 54.349 55.300 -0.579 0.000 0.991 174 M CB 1.646 34.118 32.600 -0.213 0.000 1.596 174 M HN 0.435 nan 8.290 nan 0.000 0.439 175 L N 4.664 125.286 121.223 -1.001 0.000 2.325 175 L HA 0.613 4.953 4.340 0.000 0.000 0.281 175 L C -2.096 174.355 176.870 -0.698 0.000 1.004 175 L CA -0.039 54.340 54.840 -0.769 0.000 0.823 175 L CB 1.069 42.606 42.059 -0.870 0.000 1.236 175 L HN 0.627 nan 8.230 nan 0.000 0.415 176 W N 6.576 127.932 121.300 0.092 0.000 2.538 176 W HA 0.721 5.381 4.660 0.000 0.000 0.322 176 W C -1.200 175.416 176.519 0.162 0.000 1.028 176 W CA -0.525 56.901 57.345 0.135 0.000 1.228 176 W CB 1.288 30.801 29.460 0.089 0.000 1.356 176 W HN 0.248 nan 8.180 nan 0.000 0.452 177 L N 3.208 124.668 121.223 0.394 0.000 2.370 177 L HA 0.656 4.996 4.340 0.000 0.000 0.266 177 L C -0.312 176.705 176.870 0.245 0.000 1.002 177 L CA -1.059 53.964 54.840 0.306 0.000 0.818 177 L CB 2.246 44.505 42.059 0.333 0.000 1.325 177 L HN 0.366 nan 8.230 nan 0.000 0.418 178 Q N 1.622 121.534 119.800 0.187 0.000 2.468 178 Q HA 0.524 4.864 4.340 0.000 0.000 0.263 178 Q C -1.954 174.108 176.000 0.103 0.000 0.979 178 Q CA -0.404 55.481 55.803 0.138 0.000 0.932 178 Q CB 2.883 31.698 28.738 0.128 0.000 1.462 178 Q HN 0.819 nan 8.270 nan 0.000 0.403 179 T N 0.277 114.880 114.554 0.082 0.000 2.894 179 T HA 0.501 4.851 4.350 0.000 0.000 0.309 179 T C -0.223 174.506 174.700 0.048 0.000 1.208 179 T CA -0.855 61.282 62.100 0.062 0.000 1.016 179 T CB 1.025 69.929 68.868 0.060 0.000 1.192 179 T HN 0.636 nan 8.240 nan 0.000 0.491 180 N N -0.270 118.453 118.700 0.039 0.000 2.338 180 N HA 0.154 4.894 4.740 0.000 0.000 0.251 180 N C -0.550 174.976 175.510 0.027 0.000 1.199 180 N CA -0.600 52.468 53.050 0.030 0.000 0.879 180 N CB 0.473 38.975 38.487 0.025 0.000 1.159 180 N HN 0.392 nan 8.380 nan 0.000 0.514 181 K N 1.205 121.623 120.400 0.030 0.000 2.466 181 K HA -0.070 4.250 4.320 0.000 0.000 0.278 181 K C 1.525 178.139 176.600 0.022 0.000 1.048 181 K CA 0.313 56.615 56.287 0.025 0.000 1.088 181 K CB 0.501 33.017 32.500 0.027 0.000 0.884 181 K HN 0.252 nan 8.250 nan 0.000 0.478 182 T N 0.344 114.909 114.554 0.018 0.000 2.822 182 T HA -0.168 4.182 4.350 0.000 0.000 0.270 182 T C 1.968 176.677 174.700 0.016 0.000 1.064 182 T CA 1.428 63.537 62.100 0.016 0.000 1.131 182 T CB -0.362 68.514 68.868 0.013 0.000 0.858 182 T HN 0.668 nan 8.240 nan 0.000 0.483 183 G N 1.512 110.322 108.800 0.017 0.000 2.469 183 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 183 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 183 G C 1.565 176.477 174.900 0.019 0.000 1.150 183 G CA 1.235 46.346 45.100 0.017 0.000 0.763 183 G HN 0.903 nan 8.290 nan 0.000 0.561 184 S N -0.569 115.144 115.700 0.022 0.000 2.741 184 S HA 0.526 4.996 4.470 0.000 0.000 0.247 184 S C 1.284 175.898 174.600 0.024 0.000 1.050 184 S CA 0.580 58.794 58.200 0.024 0.000 1.025 184 S CB 0.237 63.455 63.200 0.030 0.000 0.897 184 S HN 1.478 nan 8.310 nan 0.000 0.508 185 G N 2.343 111.156 108.800 0.021 0.000 2.622 185 G HA2 -0.329 3.631 3.960 0.000 0.000 0.307 185 G HA3 -0.329 3.631 3.960 0.000 0.000 0.307 185 G C 0.130 175.044 174.900 0.024 0.000 1.226 185 G CA 0.514 45.626 45.100 0.020 0.000 0.997 185 G HN 1.471 nan 8.290 nan 0.000 0.551 186 T N -1.698 112.871 114.554 0.025 0.000 2.907 186 T HA 0.667 5.017 4.350 0.000 0.000 0.284 186 T C 0.017 174.739 174.700 0.037 0.000 1.004 186 T CA 0.287 62.406 62.100 0.031 0.000 1.063 186 T CB 1.920 70.805 68.868 0.028 0.000 0.992 186 T HN 1.110 nan 8.240 nan 0.000 0.483 187 M N 3.362 122.990 119.600 0.048 0.000 2.183 187 M HA 0.393 4.873 4.480 0.000 0.000 0.277 187 M C -1.834 174.511 176.300 0.075 0.000 0.995 187 M CA -0.588 54.746 55.300 0.057 0.000 0.969 187 M CB 1.490 34.126 32.600 0.060 0.000 1.659 187 M HN 0.696 nan 8.290 nan 0.000 0.462 188 N N 5.146 123.892 118.700 0.076 0.000 2.442 188 N HA 0.470 5.210 4.740 0.000 0.000 0.274 188 N C -2.272 173.297 175.510 0.099 0.000 1.002 188 N CA -0.377 52.735 53.050 0.104 0.000 0.910 188 N CB 1.862 40.407 38.487 0.097 0.000 1.244 188 N HN 0.762 nan 8.380 nan 0.000 0.492 189 L N 3.432 124.734 121.223 0.131 0.000 2.345 189 L HA 0.830 5.170 4.340 0.000 0.000 0.274 189 L C -0.159 176.788 176.870 0.128 0.000 0.999 189 L CA -0.239 54.637 54.840 0.060 0.000 0.849 189 L CB 1.078 43.175 42.059 0.063 0.000 1.220 189 L HN 0.577 nan 8.230 nan 0.000 0.422 190 G N 1.773 110.606 108.800 0.055 0.000 2.725 190 G HA2 0.837 4.797 3.960 0.000 0.000 0.288 190 G HA3 0.837 4.797 3.960 0.000 0.000 0.288 190 G C -0.576 174.195 174.900 -0.214 0.000 1.399 190 G CA -0.275 44.881 45.100 0.095 0.000 0.859 190 G HN 1.163 nan 8.290 nan 0.000 0.479 191 G N -1.100 107.288 108.800 -0.687 0.000 2.270 191 G HA2 0.582 4.542 3.960 0.000 0.000 0.268 191 G HA3 0.582 4.542 3.960 0.000 0.000 0.268 191 G C -0.373 174.197 174.900 -0.550 0.000 1.312 191 G CA 0.727 45.530 45.100 -0.495 0.000 1.050 191 G HN 2.337 nan 8.290 nan 0.000 0.474 192 S N -1.468 114.067 115.700 -0.275 0.000 2.588 192 S HA 0.813 5.283 4.470 0.000 0.000 0.269 192 S C -1.147 173.368 174.600 -0.142 0.000 1.157 192 S CA -0.850 57.202 58.200 -0.246 0.000 0.824 192 S CB 1.875 64.940 63.200 -0.224 0.000 1.126 192 S HN 1.212 nan 8.310 nan 0.000 0.464 193 L N 0.828 121.961 121.223 -0.150 0.000 2.341 193 L HA 0.803 5.143 4.340 0.000 0.000 0.267 193 L C -0.586 176.228 176.870 -0.092 0.000 1.009 193 L CA -0.646 54.135 54.840 -0.098 0.000 0.819 193 L CB 2.595 44.606 42.059 -0.080 0.000 1.323 193 L HN 0.826 nan 8.230 nan 0.000 0.425 194 T N 1.011 115.532 114.554 -0.055 0.000 2.876 194 T HA 0.663 5.013 4.350 0.000 0.000 0.289 194 T C -0.595 174.096 174.700 -0.014 0.000 1.014 194 T CA -0.761 61.318 62.100 -0.036 0.000 0.986 194 T CB 2.330 71.184 68.868 -0.023 0.000 1.021 194 T HN 0.481 nan 8.240 nan 0.000 0.458 195 R N 0.886 121.386 120.500 0.001 0.000 2.817 195 R HA 0.578 4.918 4.340 0.000 0.000 0.268 195 R C -1.263 175.051 176.300 0.023 0.000 1.027 195 R CA -0.936 55.172 56.100 0.013 0.000 0.928 195 R CB 2.234 32.546 30.300 0.019 0.000 1.228 195 R HN 0.526 nan 8.270 nan 0.000 0.469 196 Q N 1.174 120.987 119.800 0.022 0.000 2.304 196 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 196 Q C -1.247 174.764 176.000 0.019 0.000 1.035 196 Q CA -0.418 55.398 55.803 0.022 0.000 0.781 196 Q CB 2.844 31.595 28.738 0.022 0.000 1.261 196 Q HN 0.327 nan 8.270 nan 0.000 0.444 197 M N 1.443 121.050 119.600 0.012 0.000 2.598 197 M HA 0.447 4.927 4.480 0.000 0.000 0.317 197 M C -1.153 175.140 176.300 -0.012 0.000 1.179 197 M CA -0.285 55.017 55.300 0.004 0.000 0.936 197 M CB 2.279 34.878 32.600 -0.003 0.000 1.713 197 M HN 0.456 nan 8.290 nan 0.000 0.460 198 E N 2.268 122.462 120.200 -0.010 0.000 2.294 198 E HA 0.439 4.789 4.350 0.000 0.000 0.272 198 E C -1.797 174.788 176.600 -0.023 0.000 0.896 198 E CA -0.484 55.889 56.400 -0.046 0.000 0.802 198 E CB 1.700 31.424 29.700 0.039 0.000 1.267 198 E HN 0.518 nan 8.360 nan 0.000 0.406 199 K N 2.808 123.142 120.400 -0.109 0.000 2.527 199 K HA 0.310 4.630 4.320 0.000 0.000 0.260 199 K C -1.562 175.085 176.600 0.079 0.000 0.937 199 K CA -0.733 55.567 56.287 0.022 0.000 0.826 199 K CB 1.526 34.044 32.500 0.030 0.000 1.359 199 K HN 0.391 nan 8.250 nan 0.000 0.434 200 D N 2.192 122.710 120.400 0.196 0.000 2.175 200 D HA 0.297 4.937 4.640 0.000 0.000 0.248 200 D C -0.788 175.623 176.300 0.185 0.000 1.047 200 D CA -0.028 54.106 54.000 0.224 0.000 0.883 200 D CB 1.911 42.828 40.800 0.194 0.000 1.180 200 D HN 0.431 nan 8.370 nan 0.000 0.438 201 E N -0.322 120.013 120.200 0.224 0.000 2.412 201 E HA 0.210 4.560 4.350 0.000 0.000 0.279 201 E C -1.150 175.540 176.600 0.151 0.000 0.984 201 E CA -0.654 55.851 56.400 0.176 0.000 0.788 201 E CB 1.882 31.677 29.700 0.158 0.000 1.277 201 E HN 0.143 nan 8.360 nan 0.000 0.455 202 T N 1.058 115.664 114.554 0.086 0.000 2.888 202 T HA 0.145 4.495 4.350 0.000 0.000 0.301 202 T C -0.215 174.511 174.700 0.044 0.000 1.001 202 T CA -0.141 61.990 62.100 0.052 0.000 1.147 202 T CB 0.220 69.105 68.868 0.028 0.000 0.931 202 T HN 0.110 nan 8.240 nan 0.000 0.541 203 V N 4.660 124.582 119.914 0.013 0.000 2.259 203 V HA 0.340 4.460 4.120 0.000 0.000 0.267 203 V C 0.645 176.707 176.094 -0.053 0.000 1.051 203 V CA -0.648 61.619 62.300 -0.056 0.000 0.830 203 V CB 0.083 31.823 31.823 -0.139 0.000 1.080 203 V HN 1.073 nan 8.190 nan 0.000 0.467 204 S N 1.804 117.480 115.700 -0.040 0.000 2.667 204 S HA 0.461 4.931 4.470 0.000 0.000 0.292 204 S C 0.573 175.153 174.600 -0.033 0.000 1.108 204 S CA -0.422 57.761 58.200 -0.029 0.000 0.992 204 S CB 1.505 64.696 63.200 -0.015 0.000 1.269 204 S HN 0.400 nan 8.310 nan 0.000 0.528 205 D N 0.758 121.145 120.400 -0.020 0.000 2.216 205 D HA 0.063 4.703 4.640 0.000 0.000 0.208 205 D C 2.227 178.518 176.300 -0.014 0.000 0.960 205 D CA 1.530 55.520 54.000 -0.016 0.000 0.861 205 D CB -0.263 40.531 40.800 -0.010 0.000 0.985 205 D HN 0.579 nan 8.370 nan 0.000 0.493 206 S N -1.307 114.386 115.700 -0.013 0.000 2.453 206 S HA 0.010 4.480 4.470 0.000 0.000 0.231 206 S C 1.213 175.804 174.600 -0.015 0.000 1.005 206 S CA 0.172 58.365 58.200 -0.012 0.000 0.949 206 S CB 0.150 63.345 63.200 -0.009 0.000 0.774 206 S HN 0.008 nan 8.310 nan 0.000 0.510 207 S N 3.152 118.841 115.700 -0.019 0.000 2.216 207 S HA 0.453 4.923 4.470 0.000 0.000 0.156 207 S C -2.584 171.997 174.600 -0.032 0.000 1.665 207 S CA -1.588 56.599 58.200 -0.022 0.000 1.262 207 S CB 0.733 63.922 63.200 -0.017 0.000 1.207 207 S HN 0.266 nan 8.310 nan 0.000 0.427 208 P HA 0.210 nan 4.420 nan 0.000 0.312 208 P C 0.717 178.012 177.300 -0.008 0.000 1.307 208 P CA -0.107 62.964 63.100 -0.049 0.000 0.738 208 P CB 0.537 32.236 31.700 -0.003 0.000 1.422 209 H N -0.903 118.245 119.070 0.129 0.000 2.307 209 H HA 0.034 4.590 4.556 0.000 0.000 0.303 209 H C 2.121 177.518 175.328 0.114 0.000 1.073 209 H CA 1.385 57.556 56.048 0.206 0.000 1.338 209 H CB -0.797 29.169 29.762 0.341 0.000 1.389 209 H HN 0.225 nan 8.280 nan 0.000 0.503 210 I N 0.720 121.432 120.570 0.236 0.000 2.194 210 I HA -0.311 3.859 4.170 0.000 0.000 0.246 210 I C 2.766 178.893 176.117 0.018 0.000 1.093 210 I CA 1.172 62.555 61.300 0.138 0.000 1.355 210 I CB -0.344 37.715 38.000 0.099 0.000 1.046 210 I HN 0.175 nan 8.210 nan 0.000 0.413 211 A N 0.818 123.634 122.820 -0.007 0.000 1.902 211 A HA -0.225 4.095 4.320 0.000 0.000 0.217 211 A C 2.061 179.590 177.584 -0.092 0.000 1.181 211 A CA 2.081 54.083 52.037 -0.058 0.000 0.623 211 A CB -0.649 18.327 19.000 -0.039 0.000 0.818 211 A HN 0.410 nan 8.150 nan 0.000 0.443 212 N N 0.134 118.770 118.700 -0.105 0.000 2.142 212 N HA -0.068 4.672 4.740 0.000 0.000 0.186 212 N C 1.625 176.904 175.510 -0.385 0.000 1.023 212 N CA 1.517 54.409 53.050 -0.264 0.000 0.852 212 N CB -0.469 37.801 38.487 -0.361 0.000 0.998 212 N HN 0.571 nan 8.380 nan 0.000 0.424 213 I N 0.474 120.867 120.570 -0.294 0.000 2.179 213 I HA -0.179 3.991 4.170 0.000 0.000 0.242 213 I C 2.432 178.511 176.117 -0.064 0.000 1.088 213 I CA 1.291 62.476 61.300 -0.193 0.000 1.357 213 I CB -0.831 37.174 38.000 0.008 0.000 1.051 213 I HN 0.142 nan 8.210 nan 0.000 0.409 214 G N 0.887 109.663 108.800 -0.040 0.000 2.553 214 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 214 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 214 G C 1.792 176.612 174.900 -0.132 0.000 1.195 214 G CA 0.794 45.792 45.100 -0.170 0.000 0.779 214 G HN 0.290 nan 8.290 nan 0.000 0.577 215 R N -0.384 120.050 120.500 -0.110 0.000 2.117 215 R HA -0.003 4.337 4.340 0.000 0.000 0.243 215 R C 2.713 178.968 176.300 -0.075 0.000 1.143 215 R CA 1.108 57.167 56.100 -0.069 0.000 0.968 215 R CB -0.482 29.776 30.300 -0.071 0.000 0.863 215 R HN 0.351 nan 8.270 nan 0.000 0.444 216 L N -0.024 121.125 121.223 -0.123 0.000 2.017 216 L HA -0.194 4.146 4.340 0.000 0.000 0.208 216 L C 2.367 179.169 176.870 -0.113 0.000 1.073 216 L CA 1.109 55.878 54.840 -0.118 0.000 0.745 216 L CB -0.305 41.654 42.059 -0.166 0.000 0.894 216 L HN 0.028 nan 8.230 nan 0.000 0.432 217 V N -0.176 119.638 119.914 -0.167 0.000 2.255 217 V HA -0.360 3.760 4.120 0.000 0.000 0.247 217 V C 2.427 178.415 176.094 -0.177 0.000 1.051 217 V CA 2.221 64.333 62.300 -0.313 0.000 1.018 217 V CB -0.627 30.936 31.823 -0.433 0.000 0.641 217 V HN 0.549 nan 8.190 nan 0.000 0.445 218 E N 0.130 120.288 120.200 -0.070 0.000 2.086 218 E HA -0.333 4.017 4.350 0.000 0.000 0.200 218 E C 1.838 178.447 176.600 0.016 0.000 1.012 218 E CA 2.120 58.563 56.400 0.072 0.000 0.812 218 E CB -0.184 29.626 29.700 0.183 0.000 0.743 218 E HN 0.653 nan 8.360 nan 0.000 0.453 219 D N -0.418 119.987 120.400 0.008 0.000 2.117 219 D HA -0.161 4.479 4.640 0.000 0.000 0.197 219 D C 1.844 178.159 176.300 0.026 0.000 0.987 219 D CA 1.358 55.368 54.000 0.017 0.000 0.829 219 D CB -0.118 40.685 40.800 0.005 0.000 0.961 219 D HN 0.193 nan 8.370 nan 0.000 0.460 220 M N 0.433 120.047 119.600 0.023 0.000 2.099 220 M HA -0.107 4.373 4.480 0.000 0.000 0.262 220 M C 1.847 178.217 176.300 0.117 0.000 1.067 220 M CA 1.650 56.988 55.300 0.063 0.000 1.124 220 M CB -0.135 32.508 32.600 0.072 0.000 1.353 220 M HN -0.075 nan 8.290 nan 0.000 0.410 221 E N -0.539 119.748 120.200 0.144 0.000 2.110 221 E HA -0.205 4.145 4.350 0.000 0.000 0.193 221 E C 1.592 178.272 176.600 0.133 0.000 0.988 221 E CA 1.297 57.839 56.400 0.237 0.000 0.804 221 E CB -0.014 29.863 29.700 0.296 0.000 0.745 221 E HN 0.545 nan 8.360 nan 0.000 0.458 222 N N 0.558 119.277 118.700 0.032 0.000 2.188 222 N HA -0.143 4.597 4.740 0.000 0.000 0.184 222 N C 1.516 177.066 175.510 0.066 0.000 1.018 222 N CA 0.963 54.030 53.050 0.030 0.000 0.858 222 N CB -0.106 38.400 38.487 0.031 0.000 0.989 222 N HN 0.072 nan 8.380 nan 0.000 0.426 223 K N 0.357 120.797 120.400 0.066 0.000 2.103 223 K HA 0.129 4.449 4.320 0.000 0.000 0.204 223 K C 1.884 178.524 176.600 0.066 0.000 1.052 223 K CA 0.560 56.882 56.287 0.059 0.000 0.945 223 K CB 0.067 32.595 32.500 0.047 0.000 0.722 223 K HN 0.080 nan 8.250 nan 0.000 0.443 224 I N 0.201 120.823 120.570 0.087 0.000 2.233 224 I HA -0.222 3.948 4.170 0.000 0.000 0.243 224 I C 2.537 178.708 176.117 0.089 0.000 1.093 224 I CA 0.784 62.126 61.300 0.069 0.000 1.380 224 I CB -0.241 37.799 38.000 0.066 0.000 1.067 224 I HN 0.163 nan 8.210 nan 0.000 0.413 225 R N 0.431 121.047 120.500 0.194 0.000 2.133 225 R HA -0.234 4.106 4.340 0.000 0.000 0.247 225 R C 2.441 178.826 176.300 0.141 0.000 1.151 225 R CA 2.038 58.294 56.100 0.261 0.000 0.971 225 R CB -0.262 30.171 30.300 0.222 0.000 0.866 225 R HN 0.272 nan 8.270 nan 0.000 0.447 226 S N -0.796 114.963 115.700 0.098 0.000 2.335 226 S HA -0.122 4.348 4.470 0.000 0.000 0.216 226 S C 1.895 176.531 174.600 0.059 0.000 1.032 226 S CA 2.028 60.273 58.200 0.076 0.000 1.000 226 S CB -0.325 62.912 63.200 0.061 0.000 0.928 226 S HN 0.658 nan 8.310 nan 0.000 0.434 227 T N 1.815 116.393 114.554 0.041 0.000 2.759 227 T HA -0.082 4.268 4.350 0.000 0.000 0.269 227 T C 1.866 176.570 174.700 0.008 0.000 1.042 227 T CA 1.405 63.520 62.100 0.024 0.000 1.140 227 T CB -0.845 68.031 68.868 0.014 0.000 0.864 227 T HN 0.304 nan 8.240 nan 0.000 0.455 228 L N 1.846 123.054 121.223 -0.026 0.000 1.971 228 L HA -0.223 4.117 4.340 0.000 0.000 0.215 228 L C 3.104 179.903 176.870 -0.118 0.000 1.072 228 L CA 2.095 56.863 54.840 -0.120 0.000 0.758 228 L CB -0.836 41.077 42.059 -0.244 0.000 0.889 228 L HN 0.453 nan 8.230 nan 0.000 0.433 229 N N -0.080 118.619 118.700 -0.003 0.000 2.094 229 N HA -0.298 4.442 4.740 0.000 0.000 0.191 229 N C 1.842 177.436 175.510 0.139 0.000 1.023 229 N CA 1.981 55.123 53.050 0.154 0.000 0.857 229 N CB -0.063 38.571 38.487 0.246 0.000 1.013 229 N HN 0.448 nan 8.380 nan 0.000 0.426 230 E N -0.200 120.052 120.200 0.086 0.000 2.107 230 E HA -0.114 4.236 4.350 0.000 0.000 0.191 230 E C 2.009 178.635 176.600 0.043 0.000 0.982 230 E CA 0.547 56.993 56.400 0.077 0.000 0.809 230 E CB 0.153 29.886 29.700 0.056 0.000 0.756 230 E HN 0.337 nan 8.360 nan 0.000 0.459 231 I N 0.261 120.842 120.570 0.018 0.000 2.235 231 I HA -0.200 3.970 4.170 0.000 0.000 0.241 231 I C 2.124 178.206 176.117 -0.058 0.000 1.085 231 I CA 1.123 62.419 61.300 -0.006 0.000 1.378 231 I CB -1.456 36.546 38.000 0.004 0.000 1.076 231 I HN 0.190 nan 8.210 nan 0.000 0.415 232 Y N 0.523 120.606 120.300 -0.363 0.000 2.070 232 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 232 Y C 2.382 178.003 175.900 -0.466 0.000 1.148 232 Y CA 1.867 59.623 58.100 -0.574 0.000 1.125 232 Y CB -0.350 37.449 38.460 -1.103 0.000 0.975 232 Y HN 0.021 nan 8.280 nan 0.000 0.492 233 F N -1.978 118.081 119.950 0.183 0.000 2.746 233 F HA 0.248 4.775 4.527 0.000 0.000 0.297 233 F C 1.891 177.730 175.800 0.065 0.000 1.113 233 F CA 0.404 58.468 58.000 0.106 0.000 1.367 233 F CB -0.822 38.236 39.000 0.097 0.000 1.111 233 F HN -0.055 nan 8.300 nan 0.000 0.590 234 G N 0.024 108.922 108.800 0.164 0.000 2.724 234 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 234 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 234 G C 1.551 176.481 174.900 0.051 0.000 1.251 234 G CA 0.198 45.359 45.100 0.103 0.000 0.867 234 G HN 0.071 nan 8.290 nan 0.000 0.590 235 K N 0.576 120.986 120.400 0.017 0.000 1.984 235 K HA -0.079 4.241 4.320 0.000 0.000 0.209 235 K C 2.811 179.397 176.600 -0.023 0.000 1.046 235 K CA 2.281 58.564 56.287 -0.007 0.000 0.934 235 K CB -0.906 31.581 32.500 -0.022 0.000 0.717 235 K HN 0.380 nan 8.250 nan 0.000 0.438 236 T N -1.087 113.433 114.554 -0.056 0.000 2.759 236 T HA -0.177 4.173 4.350 0.000 0.000 0.269 236 T C 1.949 176.634 174.700 -0.026 0.000 1.042 236 T CA 1.571 63.628 62.100 -0.072 0.000 1.140 236 T CB -0.271 68.509 68.868 -0.147 0.000 0.864 236 T HN 0.284 nan 8.240 nan 0.000 0.455 237 K N 0.869 121.275 120.400 0.009 0.000 2.097 237 K HA -0.144 4.176 4.320 0.000 0.000 0.205 237 K C 1.777 178.391 176.600 0.025 0.000 1.050 237 K CA 1.710 58.018 56.287 0.035 0.000 0.938 237 K CB -0.233 32.313 32.500 0.077 0.000 0.718 237 K HN 0.274 nan 8.250 nan 0.000 0.442 238 D N 0.841 121.253 120.400 0.021 0.000 2.144 238 D HA -0.127 4.513 4.640 0.000 0.000 0.200 238 D C 1.856 178.160 176.300 0.006 0.000 0.978 238 D CA 0.988 54.997 54.000 0.016 0.000 0.833 238 D CB -0.120 40.689 40.800 0.015 0.000 0.961 238 D HN 0.259 nan 8.370 nan 0.000 0.470 239 I N 0.345 120.913 120.570 -0.003 0.000 2.127 239 I HA -0.277 3.893 4.170 0.000 0.000 0.241 239 I C 2.394 178.508 176.117 -0.004 0.000 1.075 239 I CA 0.748 62.042 61.300 -0.009 0.000 1.334 239 I CB -0.395 37.593 38.000 -0.021 0.000 1.040 239 I HN -0.094 nan 8.210 nan 0.000 0.405 240 V N 1.280 121.193 119.914 -0.002 0.000 2.252 240 V HA -0.332 3.788 4.120 0.000 0.000 0.249 240 V C 2.129 178.227 176.094 0.007 0.000 1.056 240 V CA 2.258 64.560 62.300 0.003 0.000 1.022 240 V CB -0.932 30.897 31.823 0.010 0.000 0.641 240 V HN 0.479 nan 8.190 nan 0.000 0.445 241 N N 0.772 119.479 118.700 0.011 0.000 2.364 241 N HA -0.098 4.642 4.740 0.000 0.000 0.183 241 N C 1.725 177.240 175.510 0.008 0.000 1.022 241 N CA 1.442 54.499 53.050 0.012 0.000 0.883 241 N CB -0.432 38.064 38.487 0.016 0.000 0.965 241 N HN 0.585 nan 8.380 nan 0.000 0.438 242 G N -0.078 108.725 108.800 0.006 0.000 2.813 242 G HA2 0.016 3.976 3.960 0.000 0.000 0.209 242 G HA3 0.016 3.976 3.960 0.000 0.000 0.209 242 G C 1.540 176.441 174.900 0.002 0.000 1.150 242 G CA -0.042 45.060 45.100 0.004 0.000 0.785 242 G HN 0.214 nan 8.290 nan 0.000 0.535 243 L N -1.329 119.896 121.223 0.002 0.000 2.202 243 L HA 0.337 4.677 4.340 0.000 0.000 0.205 243 L C 1.386 178.258 176.870 0.003 0.000 1.083 243 L CA 0.357 55.198 54.840 0.002 0.000 0.790 243 L CB 0.178 42.238 42.059 0.001 0.000 0.942 243 L HN 0.061 nan 8.230 nan 0.000 0.452 244 R N -0.657 119.846 120.500 0.005 0.000 2.604 244 R HA 0.369 4.709 4.340 0.000 0.000 0.270 244 R C -1.477 174.828 176.300 0.007 0.000 1.052 244 R CA -0.279 55.824 56.100 0.006 0.000 0.902 244 R CB 2.193 32.497 30.300 0.006 0.000 1.233 244 R HN -0.138 nan 8.270 nan 0.000 0.455 245 S N 3.728 119.432 115.700 0.007 0.000 2.519 245 S HA 0.358 4.828 4.470 0.000 0.000 0.309 245 S C 1.155 175.759 174.600 0.007 0.000 1.100 245 S CA -0.803 57.401 58.200 0.007 0.000 1.059 245 S CB 1.122 64.326 63.200 0.007 0.000 1.008 245 S HN 0.642 nan 8.310 nan 0.000 0.478 246 I N 2.166 122.741 120.570 0.008 0.000 2.163 246 I HA -0.052 4.119 4.170 0.000 0.000 0.240 246 I C 0.430 176.551 176.117 0.007 0.000 1.081 246 I CA 0.780 62.085 61.300 0.008 0.000 1.353 246 I CB -0.125 37.880 38.000 0.009 0.000 1.054 246 I HN 0.555 nan 8.210 nan 0.000 0.407 247 D N 2.193 122.597 120.400 0.007 0.000 2.389 247 D HA 0.234 4.874 4.640 0.000 0.000 0.247 247 D C 0.088 176.391 176.300 0.006 0.000 1.128 247 D CA 0.124 54.128 54.000 0.006 0.000 0.884 247 D CB 0.958 41.762 40.800 0.006 0.000 1.194 247 D HN 0.136 nan 8.370 nan 0.000 0.441 248 A N 3.181 126.004 122.820 0.005 0.000 2.548 248 A HA 0.080 4.400 4.320 0.000 0.000 0.247 248 A C 0.658 178.245 177.584 0.004 0.000 1.067 248 A CA -0.177 51.863 52.037 0.004 0.000 0.757 248 A CB -0.307 18.695 19.000 0.004 0.000 0.996 248 A HN 0.584 nan 8.150 nan 0.000 0.504 249 I N 4.673 125.245 120.570 0.004 0.000 2.662 249 I HA 0.073 4.243 4.170 0.000 0.000 0.285 249 I C -1.465 174.654 176.117 0.004 0.000 1.161 249 I CA -0.856 60.446 61.300 0.004 0.000 1.415 249 I CB 0.353 38.355 38.000 0.004 0.000 1.385 249 I HN 0.542 nan 8.210 nan 0.000 0.552 250 P HA 0.304 nan 4.420 nan 0.000 0.274 250 P C -1.449 175.853 177.300 0.003 0.000 1.246 250 P CA -0.370 62.732 63.100 0.003 0.000 0.795 250 P CB 0.617 32.319 31.700 0.003 0.000 1.006 251 D N 0.000 120.402 120.400 0.003 0.000 6.856 251 D HA 0.000 4.640 4.640 0.000 0.000 0.175 251 D CA 0.000 54.002 54.000 0.002 0.000 0.868 251 D CB 0.000 40.801 40.800 0.002 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683