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 1fkp_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFXXXXXXX PHPAGLKKNK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGX XXXXXXXXXX XXXXXXXXEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQLEKEPI VGAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.155 176.117 0.063 0.000 1.063 5 I CA 0.000 61.340 61.300 0.067 0.000 1.566 5 I CB 0.000 38.046 38.000 0.076 0.000 1.214 6 E N 2.620 122.853 120.200 0.054 0.000 2.324 6 E HA 0.213 4.566 4.350 0.004 0.000 0.271 6 E C -0.779 175.856 176.600 0.059 0.000 1.028 6 E CA 0.145 56.575 56.400 0.051 0.000 0.890 6 E CB 0.940 30.664 29.700 0.041 0.000 1.004 6 E HN 0.538 nan 8.360 nan 0.000 0.431 7 T N -0.236 114.357 114.554 0.066 0.000 2.875 7 T HA 0.370 4.723 4.350 0.004 0.000 0.284 7 T C 0.387 175.127 174.700 0.067 0.000 0.995 7 T CA -1.001 61.144 62.100 0.076 0.000 1.060 7 T CB 1.430 70.354 68.868 0.094 0.000 0.967 7 T HN 0.204 nan 8.240 nan 0.000 0.476 8 V N 2.401 122.352 119.914 0.063 0.000 2.555 8 V HA 0.525 4.647 4.120 0.004 0.000 0.286 8 V C -2.380 173.754 176.094 0.066 0.000 1.044 8 V CA -1.895 60.436 62.300 0.052 0.000 1.026 8 V CB 0.215 32.056 31.823 0.030 0.000 0.981 8 V HN 0.895 nan 8.190 nan 0.000 0.480 9 P HA 0.315 nan 4.420 nan 0.000 0.282 9 P C -0.752 176.584 177.300 0.061 0.000 1.262 9 P CA -0.075 63.069 63.100 0.074 0.000 0.773 9 P CB 1.364 33.107 31.700 0.071 0.000 0.879 10 V N 4.589 124.523 119.914 0.034 0.000 2.513 10 V HA 0.494 4.616 4.120 0.004 0.000 0.299 10 V C 0.554 176.632 176.094 -0.026 0.000 1.035 10 V CA -0.485 61.775 62.300 -0.065 0.000 0.889 10 V CB 1.501 33.141 31.823 -0.304 0.000 0.988 10 V HN 0.639 nan 8.190 nan 0.000 0.440 11 K N 3.899 124.295 120.400 -0.007 0.000 2.395 11 K HA 0.829 5.151 4.320 0.004 0.000 0.245 11 K C -1.271 175.371 176.600 0.069 0.000 1.017 11 K CA -0.986 55.361 56.287 0.100 0.000 0.852 11 K CB 1.925 34.468 32.500 0.072 0.000 1.311 11 K HN 0.417 nan 8.250 nan 0.000 0.452 12 L N 1.263 122.532 121.223 0.077 0.000 2.416 12 L HA 0.362 4.705 4.340 0.004 0.000 0.262 12 L C 0.110 176.959 176.870 -0.034 0.000 1.093 12 L CA -1.072 53.766 54.840 -0.003 0.000 0.801 12 L CB 1.004 42.984 42.059 -0.132 0.000 1.191 12 L HN 0.607 nan 8.230 nan 0.000 0.459 13 K N 2.354 122.722 120.400 -0.053 0.000 2.436 13 K HA 0.098 4.420 4.320 0.004 0.000 0.275 13 K C -2.180 174.398 176.600 -0.037 0.000 0.999 13 K CA -1.293 54.960 56.287 -0.058 0.000 0.980 13 K CB -0.028 32.438 32.500 -0.057 0.000 0.919 13 K HN 0.335 nan 8.250 nan 0.000 0.484 14 P HA -0.161 nan 4.420 nan 0.000 0.266 14 P C 0.688 177.983 177.300 -0.009 0.000 1.193 14 P CA 0.847 63.941 63.100 -0.010 0.000 0.770 14 P CB 0.699 32.394 31.700 -0.008 0.000 0.836 15 G N 1.665 110.466 108.800 0.002 0.000 2.363 15 G HA2 -0.240 3.722 3.960 0.004 0.000 0.238 15 G HA3 -0.240 3.722 3.960 0.004 0.000 0.238 15 G C 0.424 175.326 174.900 0.003 0.000 1.062 15 G CA 0.107 45.211 45.100 0.006 0.000 0.629 15 G HN 0.484 nan 8.290 nan 0.000 0.514 16 M N 1.132 120.723 119.600 -0.016 0.000 2.240 16 M HA 0.498 4.980 4.480 0.004 0.000 0.333 16 M C 0.067 176.337 176.300 -0.049 0.000 1.110 16 M CA 0.047 55.327 55.300 -0.033 0.000 1.173 16 M CB 0.752 33.317 32.600 -0.058 0.000 1.458 16 M HN 0.310 nan 8.290 nan 0.000 0.458 17 D N 0.234 120.612 120.400 -0.037 0.000 2.350 17 D HA 0.585 5.227 4.640 0.004 0.000 0.238 17 D C -0.068 176.144 176.300 -0.148 0.000 0.989 17 D CA -0.166 53.824 54.000 -0.017 0.000 0.921 17 D CB 1.554 42.432 40.800 0.131 0.000 1.297 17 D HN 0.692 nan 8.370 nan 0.000 0.490 18 G N 1.069 109.664 108.800 -0.341 0.000 2.690 18 G HA2 0.264 4.226 3.960 0.004 0.000 0.239 18 G HA3 0.264 4.226 3.960 0.004 0.000 0.239 18 G C -2.157 172.677 174.900 -0.111 0.000 1.233 18 G CA -0.735 43.925 45.100 -0.733 0.000 0.847 18 G HN 0.445 nan 8.290 nan 0.000 0.588 19 P HA 0.224 nan 4.420 nan 0.000 0.271 19 P C -0.867 176.595 177.300 0.270 0.000 1.218 19 P CA -0.030 63.140 63.100 0.116 0.000 0.780 19 P CB 1.026 32.784 31.700 0.096 0.000 0.901 20 K N 1.737 122.259 120.400 0.204 0.000 3.098 20 K HA 0.318 4.640 4.320 0.004 0.000 0.170 20 K C -0.885 175.785 176.600 0.117 0.000 1.106 20 K CA -0.513 55.879 56.287 0.174 0.000 0.864 20 K CB 1.138 33.727 32.500 0.148 0.000 1.047 20 K HN 0.193 nan 8.250 nan 0.000 0.609 21 V N 1.753 121.735 119.914 0.113 0.000 2.407 21 V HA 0.219 4.341 4.120 0.004 0.000 0.278 21 V C 0.257 176.394 176.094 0.072 0.000 1.037 21 V CA -0.891 61.471 62.300 0.102 0.000 0.900 21 V CB 1.174 33.065 31.823 0.114 0.000 0.983 21 V HN 0.386 nan 8.190 nan 0.000 0.459 22 K N 2.971 123.419 120.400 0.081 0.000 2.412 22 K HA 0.204 4.526 4.320 0.004 0.000 0.281 22 K C 0.093 176.702 176.600 0.014 0.000 1.027 22 K CA -0.219 56.099 56.287 0.053 0.000 0.989 22 K CB 0.428 32.973 32.500 0.075 0.000 0.935 22 K HN 0.636 nan 8.250 nan 0.000 0.475 23 Q N 3.756 123.513 119.800 -0.073 0.000 2.289 23 Q HA 0.005 4.348 4.340 0.004 0.000 0.273 23 Q C -0.899 175.020 176.000 -0.136 0.000 1.029 23 Q CA -0.017 55.642 55.803 -0.239 0.000 0.896 23 Q CB 0.504 29.133 28.738 -0.183 0.000 1.182 23 Q HN 0.364 nan 8.270 nan 0.000 0.385 24 W N 4.532 125.819 121.300 -0.022 0.000 2.129 24 W HA 0.364 5.027 4.660 0.005 0.000 0.349 24 W C -2.079 174.399 176.519 -0.069 0.000 1.279 24 W CA -2.429 54.882 57.345 -0.056 0.000 1.306 24 W CB -1.054 28.347 29.460 -0.099 0.000 1.140 24 W HN 0.538 nan 8.180 nan 0.000 0.613 25 P HA 0.291 nan 4.420 nan 0.000 0.271 25 P C -0.596 176.736 177.300 0.053 0.000 1.218 25 P CA 0.197 63.328 63.100 0.051 0.000 0.780 25 P CB 1.203 32.914 31.700 0.019 0.000 0.901 26 L N 1.382 122.608 121.223 0.005 0.000 2.341 26 L HA 0.474 4.816 4.340 0.004 0.000 0.267 26 L C 1.103 177.954 176.870 -0.031 0.000 1.009 26 L CA -0.922 53.915 54.840 -0.006 0.000 0.819 26 L CB 1.984 44.023 42.059 -0.033 0.000 1.323 26 L HN 0.358 nan 8.230 nan 0.000 0.425 27 T N -3.226 111.307 114.554 -0.036 0.000 2.898 27 T HA 0.094 4.447 4.350 0.004 0.000 0.301 27 T C 0.886 175.548 174.700 -0.064 0.000 1.049 27 T CA -0.301 61.780 62.100 -0.032 0.000 1.095 27 T CB 1.556 70.422 68.868 -0.004 0.000 0.976 27 T HN 0.814 nan 8.240 nan 0.000 0.539 28 E N 1.301 121.473 120.200 -0.045 0.000 2.045 28 E HA -0.355 3.998 4.350 0.004 0.000 0.212 28 E C 1.999 178.538 176.600 -0.101 0.000 1.039 28 E CA 2.197 58.563 56.400 -0.057 0.000 0.860 28 E CB -0.360 29.324 29.700 -0.028 0.000 0.776 28 E HN 0.941 nan 8.360 nan 0.000 0.467 29 E N 0.794 120.947 120.200 -0.078 0.000 2.136 29 E HA -0.359 3.993 4.350 0.004 0.000 0.208 29 E C 1.998 178.364 176.600 -0.390 0.000 1.035 29 E CA 2.063 58.391 56.400 -0.121 0.000 0.838 29 E CB -0.332 29.390 29.700 0.037 0.000 0.748 29 E HN 0.301 nan 8.360 nan 0.000 0.459 30 K N 0.495 120.627 120.400 -0.447 0.000 2.002 30 K HA -0.079 4.244 4.320 0.004 0.000 0.209 30 K C 2.469 178.815 176.600 -0.422 0.000 1.048 30 K CA 1.831 57.723 56.287 -0.658 0.000 0.930 30 K CB -0.278 31.985 32.500 -0.394 0.000 0.714 30 K HN 0.233 nan 8.250 nan 0.000 0.438 31 I N 1.604 122.029 120.570 -0.242 0.000 2.145 31 I HA -0.375 3.798 4.170 0.004 0.000 0.244 31 I C 2.299 178.319 176.117 -0.162 0.000 1.075 31 I CA 1.610 62.815 61.300 -0.159 0.000 1.332 31 I CB -0.470 37.469 38.000 -0.103 0.000 1.033 31 I HN 0.230 nan 8.210 nan 0.000 0.410 32 K N 0.951 121.248 120.400 -0.172 0.000 1.971 32 K HA -0.237 4.085 4.320 0.004 0.000 0.221 32 K C 2.273 178.767 176.600 -0.177 0.000 1.050 32 K CA 1.902 58.105 56.287 -0.139 0.000 0.967 32 K CB -0.529 31.899 32.500 -0.119 0.000 0.733 32 K HN 0.326 nan 8.250 nan 0.000 0.445 33 A N 1.574 124.211 122.820 -0.305 0.000 1.906 33 A HA -0.293 4.030 4.320 0.004 0.000 0.222 33 A C 2.210 179.673 177.584 -0.202 0.000 1.282 33 A CA 2.204 54.040 52.037 -0.335 0.000 0.675 33 A CB -1.253 17.249 19.000 -0.830 0.000 0.838 33 A HN 0.311 nan 8.150 nan 0.000 0.469 34 L N -1.034 120.058 121.223 -0.219 0.000 2.012 34 L HA -0.225 4.118 4.340 0.004 0.000 0.210 34 L C 2.611 179.447 176.870 -0.057 0.000 1.073 34 L CA 1.638 56.405 54.840 -0.122 0.000 0.748 34 L CB -0.749 41.249 42.059 -0.102 0.000 0.891 34 L HN 0.335 nan 8.230 nan 0.000 0.431 35 V N -0.015 119.873 119.914 -0.044 0.000 2.219 35 V HA -0.388 3.735 4.120 0.004 0.000 0.248 35 V C 2.487 178.570 176.094 -0.018 0.000 1.053 35 V CA 2.287 64.588 62.300 0.001 0.000 1.009 35 V CB -0.607 31.207 31.823 -0.014 0.000 0.636 35 V HN 0.552 nan 8.190 nan 0.000 0.445 36 E N -0.056 120.121 120.200 -0.038 0.000 2.055 36 E HA -0.297 4.056 4.350 0.004 0.000 0.209 36 E C 2.156 178.729 176.600 -0.044 0.000 1.036 36 E CA 2.635 59.015 56.400 -0.033 0.000 0.849 36 E CB -0.313 29.370 29.700 -0.028 0.000 0.767 36 E HN 0.588 nan 8.360 nan 0.000 0.461 37 I N 0.573 121.111 120.570 -0.053 0.000 2.145 37 I HA -0.402 3.771 4.170 0.004 0.000 0.244 37 I C 2.773 178.814 176.117 -0.126 0.000 1.075 37 I CA 1.295 62.553 61.300 -0.070 0.000 1.332 37 I CB -0.394 37.569 38.000 -0.061 0.000 1.033 37 I HN 0.395 nan 8.210 nan 0.000 0.410 38 C N 0.483 119.699 119.300 -0.140 0.000 2.435 38 C HA -0.132 4.330 4.460 0.004 0.000 0.279 38 C C 3.146 177.977 174.990 -0.265 0.000 1.321 38 C CA 1.598 60.445 59.018 -0.284 0.000 1.752 38 C CB -1.288 26.278 27.740 -0.290 0.000 1.959 38 C HN 0.650 nan 8.230 nan 0.000 0.500 39 T N -0.698 113.798 114.554 -0.097 0.000 2.821 39 T HA -0.222 4.130 4.350 0.004 0.000 0.267 39 T C 1.595 176.246 174.700 -0.083 0.000 1.046 39 T CA 1.783 63.857 62.100 -0.043 0.000 1.139 39 T CB -0.384 68.480 68.868 -0.006 0.000 0.871 39 T HN 0.719 nan 8.240 nan 0.000 0.454 40 E N 0.927 121.069 120.200 -0.095 0.000 2.028 40 E HA -0.089 4.264 4.350 0.004 0.000 0.191 40 E C 2.327 178.845 176.600 -0.137 0.000 0.988 40 E CA 1.027 57.372 56.400 -0.093 0.000 0.799 40 E CB -0.283 29.372 29.700 -0.075 0.000 0.755 40 E HN 0.531 nan 8.360 nan 0.000 0.447 41 M N 0.489 119.966 119.600 -0.204 0.000 2.202 41 M HA -0.182 4.300 4.480 0.004 0.000 0.262 41 M C 2.339 178.487 176.300 -0.253 0.000 1.063 41 M CA 1.464 56.596 55.300 -0.279 0.000 1.097 41 M CB -0.255 32.106 32.600 -0.399 0.000 1.382 41 M HN 0.200 nan 8.290 nan 0.000 0.413 42 E N 0.889 120.948 120.200 -0.236 0.000 2.072 42 E HA -0.192 4.161 4.350 0.004 0.000 0.191 42 E C 1.849 178.394 176.600 -0.091 0.000 0.985 42 E CA 1.203 57.507 56.400 -0.159 0.000 0.801 42 E CB 0.171 29.820 29.700 -0.085 0.000 0.750 42 E HN 0.432 nan 8.360 nan 0.000 0.452 43 K N 0.554 120.907 120.400 -0.078 0.000 2.009 43 K HA -0.175 4.147 4.320 0.004 0.000 0.210 43 K C 1.877 178.443 176.600 -0.056 0.000 1.049 43 K CA 1.799 58.055 56.287 -0.052 0.000 0.929 43 K CB -0.128 32.345 32.500 -0.045 0.000 0.714 43 K HN 0.188 nan 8.250 nan 0.000 0.440 44 E N -0.168 119.986 120.200 -0.076 0.000 2.533 44 E HA -0.069 4.284 4.350 0.004 0.000 0.203 44 E C 0.819 177.376 176.600 -0.070 0.000 1.101 44 E CA 0.359 56.718 56.400 -0.070 0.000 0.894 44 E CB -0.150 29.498 29.700 -0.088 0.000 0.843 44 E HN 0.557 nan 8.360 nan 0.000 0.552 45 G N 1.946 110.701 108.800 -0.075 0.000 2.180 45 G HA2 -0.356 3.607 3.960 0.004 0.000 0.263 45 G HA3 -0.356 3.607 3.960 0.004 0.000 0.263 45 G C 0.996 175.852 174.900 -0.073 0.000 0.989 45 G CA 0.847 45.912 45.100 -0.059 0.000 0.692 45 G HN 0.190 nan 8.290 nan 0.000 0.526 46 K N -0.293 120.022 120.400 -0.143 0.000 2.097 46 K HA 0.097 4.419 4.320 0.004 0.000 0.205 46 K C 1.657 178.141 176.600 -0.195 0.000 1.050 46 K CA 1.722 57.901 56.287 -0.180 0.000 0.938 46 K CB -0.120 32.143 32.500 -0.394 0.000 0.718 46 K HN 0.890 nan 8.250 nan 0.000 0.442 47 I N -3.004 117.411 120.570 -0.258 0.000 3.042 47 I HA 0.424 4.596 4.170 0.004 0.000 0.310 47 I C -0.898 175.158 176.117 -0.102 0.000 1.117 47 I CA -0.981 60.173 61.300 -0.243 0.000 1.003 47 I CB 2.555 40.288 38.000 -0.444 0.000 1.228 47 I HN -0.322 nan 8.210 nan 0.000 0.443 48 S N 1.687 117.391 115.700 0.006 0.000 2.547 48 S HA 0.414 4.887 4.470 0.004 0.000 0.281 48 S C -0.860 173.810 174.600 0.117 0.000 1.118 48 S CA -0.953 57.289 58.200 0.069 0.000 0.947 48 S CB 1.795 65.003 63.200 0.013 0.000 1.053 48 S HN 0.509 nan 8.310 nan 0.000 0.482 49 K N 2.523 122.971 120.400 0.080 0.000 2.489 49 K HA 0.233 4.556 4.320 0.004 0.000 0.278 49 K C 0.180 176.683 176.600 -0.161 0.000 1.000 49 K CA 0.307 56.475 56.287 -0.199 0.000 1.012 49 K CB 0.043 32.386 32.500 -0.261 0.000 0.903 49 K HN 0.625 nan 8.250 nan 0.000 0.485 50 I N -1.976 118.462 120.570 -0.220 0.000 3.023 50 I HA 0.606 4.779 4.170 0.004 0.000 0.312 50 I C 0.390 176.411 176.117 -0.161 0.000 1.056 50 I CA -1.087 60.119 61.300 -0.156 0.000 1.033 50 I CB 1.781 39.697 38.000 -0.139 0.000 1.233 50 I HN 0.535 nan 8.210 nan 0.000 0.462 51 G N 0.718 109.444 108.800 -0.122 0.000 2.606 51 G HA2 0.555 4.518 3.960 0.004 0.000 0.262 51 G HA3 0.555 4.518 3.960 0.004 0.000 0.262 51 G C -2.016 172.817 174.900 -0.112 0.000 1.394 51 G CA -0.902 44.130 45.100 -0.113 0.000 1.044 51 G HN 0.606 nan 8.290 nan 0.000 0.553 52 P HA 0.069 nan 4.420 nan 0.000 0.238 52 P C 1.287 178.529 177.300 -0.098 0.000 1.183 52 P CA 0.578 63.620 63.100 -0.097 0.000 0.813 52 P CB 0.478 32.128 31.700 -0.085 0.000 0.944 53 E N 0.692 120.839 120.200 -0.088 0.000 2.219 53 E HA -0.176 4.177 4.350 0.004 0.000 0.198 53 E C 0.712 177.245 176.600 -0.112 0.000 0.998 53 E CA 0.890 57.238 56.400 -0.087 0.000 0.818 53 E CB -1.517 28.141 29.700 -0.070 0.000 0.741 53 E HN 0.218 nan 8.360 nan 0.000 0.477 54 N N 2.091 120.722 118.700 -0.115 0.000 2.458 54 N HA 0.056 4.798 4.740 0.004 0.000 0.270 54 N C -1.781 173.622 175.510 -0.179 0.000 1.102 54 N CA -1.770 51.199 53.050 -0.136 0.000 0.967 54 N CB 1.574 40.009 38.487 -0.086 0.000 1.078 54 N HN -0.086 nan 8.380 nan 0.000 0.471 55 P HA 0.102 nan 4.420 nan 0.000 0.268 55 P C -0.426 176.708 177.300 -0.276 0.000 1.248 55 P CA 0.110 63.025 63.100 -0.309 0.000 0.851 55 P CB 0.363 31.837 31.700 -0.375 0.000 1.238 56 Y N 1.144 121.448 120.300 0.007 0.000 2.357 56 Y HA 0.406 4.958 4.550 0.004 0.000 0.340 56 Y C 1.249 177.165 175.900 0.027 0.000 1.260 56 Y CA 0.102 58.225 58.100 0.039 0.000 1.425 56 Y CB 0.266 38.775 38.460 0.081 0.000 1.326 56 Y HN -0.047 nan 8.280 nan 0.000 0.580 57 N N -0.797 118.045 118.700 0.236 0.000 2.745 57 N HA 0.362 5.105 4.740 0.004 0.000 0.256 57 N C -1.985 173.603 175.510 0.130 0.000 1.268 57 N CA -0.397 52.740 53.050 0.145 0.000 0.887 57 N CB 1.952 40.481 38.487 0.070 0.000 1.575 57 N HN 0.633 nan 8.380 nan 0.000 0.496 58 T N 1.919 116.536 114.554 0.103 0.000 2.912 58 T HA 0.480 4.832 4.350 0.004 0.000 0.299 58 T C -2.887 171.771 174.700 -0.070 0.000 1.052 58 T CA -0.829 61.288 62.100 0.028 0.000 0.996 58 T CB 2.267 71.126 68.868 -0.015 0.000 1.070 58 T HN 0.292 nan 8.240 nan 0.000 0.465 59 P HA 0.367 nan 4.420 nan 0.000 0.275 59 P C -0.744 176.314 177.300 -0.405 0.000 1.227 59 P CA -0.441 62.382 63.100 -0.462 0.000 0.781 59 P CB 0.616 31.924 31.700 -0.655 0.000 0.906 60 V N 0.803 120.447 119.914 -0.450 0.000 3.126 60 V HA 0.939 5.062 4.120 0.004 0.000 0.314 60 V C -0.765 175.284 176.094 -0.075 0.000 1.138 60 V CA -1.058 61.109 62.300 -0.221 0.000 1.034 60 V CB 1.744 33.441 31.823 -0.210 0.000 1.075 60 V HN 0.657 nan 8.190 nan 0.000 0.442 61 F N -1.490 118.295 119.950 -0.275 0.000 2.952 61 F HA 0.899 5.429 4.527 0.005 0.000 0.329 61 F C -0.765 174.994 175.800 -0.068 0.000 1.137 61 F CA -0.623 57.278 58.000 -0.165 0.000 0.889 61 F CB 0.413 39.389 39.000 -0.040 0.000 1.335 61 F HN 1.020 nan 8.300 nan 0.000 0.449 62 A N 2.073 124.871 122.820 -0.036 0.000 2.354 62 A HA 0.980 5.302 4.320 0.004 0.000 0.321 62 A C -0.839 176.944 177.584 0.332 0.000 1.125 62 A CA -0.455 51.578 52.037 -0.006 0.000 0.799 62 A CB 1.545 20.471 19.000 -0.124 0.000 1.293 62 A HN 1.548 nan 8.150 nan 0.000 0.452 63 I N -2.726 118.095 120.570 0.419 0.000 3.263 63 I HA 0.705 4.878 4.170 0.004 0.000 0.314 63 I C -1.535 174.644 176.117 0.103 0.000 1.269 63 I CA -1.120 60.381 61.300 0.334 0.000 0.942 63 I CB 1.348 39.475 38.000 0.210 0.000 1.305 63 I HN 0.662 nan 8.210 nan 0.000 0.474 64 K N 1.280 121.610 120.400 -0.118 0.000 2.468 64 K HA 0.575 4.898 4.320 0.004 0.000 0.252 64 K C -1.219 175.299 176.600 -0.138 0.000 0.932 64 K CA -0.753 55.398 56.287 -0.226 0.000 0.794 64 K CB 2.885 35.083 32.500 -0.503 0.000 1.241 64 K HN 0.432 nan 8.250 nan 0.000 0.428 65 K N 1.357 121.690 120.400 -0.112 0.000 2.126 65 K HA 0.232 4.554 4.320 0.004 0.000 0.257 65 K C -0.225 176.322 176.600 -0.090 0.000 1.007 65 K CA -0.821 55.410 56.287 -0.095 0.000 0.928 65 K CB 0.457 32.905 32.500 -0.086 0.000 1.013 65 K HN 0.180 nan 8.250 nan 0.000 0.473 66 K N 1.440 121.798 120.400 -0.071 0.000 2.469 66 K HA -0.064 4.259 4.320 0.004 0.000 0.274 66 K C -0.772 175.797 176.600 -0.051 0.000 0.983 66 K CA 0.808 57.064 56.287 -0.052 0.000 0.974 66 K CB -0.052 32.428 32.500 -0.033 0.000 0.913 66 K HN 0.673 nan 8.250 nan 0.000 0.493 67 D N -0.063 120.309 120.400 -0.046 0.000 3.041 67 D HA -0.178 4.465 4.640 0.004 0.000 0.220 67 D C -1.162 175.107 176.300 -0.053 0.000 1.157 67 D CA 1.499 55.474 54.000 -0.041 0.000 0.876 67 D CB -1.085 39.699 40.800 -0.028 0.000 1.107 67 D HN 0.324 nan 8.370 nan 0.000 0.422 68 S N -1.171 114.483 115.700 -0.076 0.000 2.571 68 S HA 0.646 5.118 4.470 0.004 0.000 0.284 68 S C 0.330 174.851 174.600 -0.132 0.000 1.128 68 S CA 0.010 58.156 58.200 -0.090 0.000 0.970 68 S CB 1.450 64.595 63.200 -0.092 0.000 1.039 68 S HN 0.161 nan 8.310 nan 0.000 0.485 69 T N 1.114 115.592 114.554 -0.127 0.000 3.288 69 T HA 0.403 4.756 4.350 0.004 0.000 0.293 69 T C -0.397 174.201 174.700 -0.169 0.000 1.008 69 T CA -0.511 61.488 62.100 -0.168 0.000 0.929 69 T CB -0.223 68.578 68.868 -0.110 0.000 1.152 69 T HN 0.500 nan 8.240 nan 0.000 0.517 70 K N 0.977 121.293 120.400 -0.141 0.000 2.323 70 K HA 0.339 4.661 4.320 0.004 0.000 0.259 70 K C -1.204 175.365 176.600 -0.051 0.000 0.947 70 K CA -0.737 55.514 56.287 -0.059 0.000 0.819 70 K CB 1.848 34.343 32.500 -0.008 0.000 1.109 70 K HN 0.245 nan 8.250 nan 0.000 0.429 71 W N 3.191 124.481 121.300 -0.018 0.000 2.397 71 W HA 0.057 4.720 4.660 0.004 0.000 0.327 71 W C 0.906 177.405 176.519 -0.034 0.000 1.421 71 W CA -0.016 57.314 57.345 -0.025 0.000 1.288 71 W CB 0.404 29.850 29.460 -0.024 0.000 1.312 71 W HN 0.388 nan 8.180 nan 0.000 0.559 72 R N 4.235 124.884 120.500 0.249 0.000 2.407 72 R HA 0.264 4.607 4.340 0.004 0.000 0.303 72 R C -0.320 176.023 176.300 0.073 0.000 0.981 72 R CA -0.832 55.341 56.100 0.122 0.000 0.905 72 R CB 0.836 31.165 30.300 0.048 0.000 1.099 72 R HN 0.355 nan 8.270 nan 0.000 0.459 73 K N 5.087 125.496 120.400 0.014 0.000 2.276 73 K HA 0.181 4.504 4.320 0.004 0.000 0.285 73 K C -1.354 175.151 176.600 -0.158 0.000 1.062 73 K CA -0.534 55.700 56.287 -0.089 0.000 0.918 73 K CB 0.731 33.187 32.500 -0.074 0.000 1.055 73 K HN 0.387 nan 8.250 nan 0.000 0.477 74 L N 5.282 126.267 121.223 -0.397 0.000 2.346 74 L HA 0.470 4.813 4.340 0.004 0.000 0.276 74 L C -1.325 175.233 176.870 -0.521 0.000 1.006 74 L CA -0.639 53.905 54.840 -0.494 0.000 0.817 74 L CB 1.950 43.547 42.059 -0.770 0.000 1.272 74 L HN 0.426 nan 8.230 nan 0.000 0.421 75 V N 2.630 122.393 119.914 -0.252 0.000 2.919 75 V HA 0.459 4.582 4.120 0.004 0.000 0.316 75 V C -0.996 175.023 176.094 -0.125 0.000 1.077 75 V CA -0.706 61.408 62.300 -0.310 0.000 0.977 75 V CB 1.967 33.363 31.823 -0.711 0.000 1.039 75 V HN 0.763 nan 8.190 nan 0.000 0.441 76 D N 1.245 121.573 120.400 -0.120 0.000 2.505 76 D HA 0.312 4.954 4.640 0.004 0.000 0.242 76 D C 0.166 176.426 176.300 -0.067 0.000 1.136 76 D CA -0.302 53.755 54.000 0.095 0.000 0.954 76 D CB 0.175 41.188 40.800 0.355 0.000 1.002 76 D HN 0.396 nan 8.370 nan 0.000 0.512 77 F N 1.437 121.499 119.950 0.186 0.000 2.769 77 F HA 0.186 4.716 4.527 0.005 0.000 0.304 77 F C 2.220 178.120 175.800 0.167 0.000 1.158 77 F CA -0.317 57.782 58.000 0.164 0.000 1.398 77 F CB 0.224 39.342 39.000 0.196 0.000 1.094 77 F HN 0.138 nan 8.300 nan 0.000 0.553 78 R N 0.430 121.086 120.500 0.259 0.000 2.112 78 R HA -0.257 4.085 4.340 0.004 0.000 0.242 78 R C 2.077 178.469 176.300 0.153 0.000 1.137 78 R CA 2.050 58.252 56.100 0.171 0.000 0.944 78 R CB -0.426 29.906 30.300 0.053 0.000 0.857 78 R HN 0.180 nan 8.270 nan 0.000 0.435 79 E N 0.839 121.122 120.200 0.139 0.000 2.058 79 E HA -0.193 4.160 4.350 0.004 0.000 0.194 79 E C 1.802 178.484 176.600 0.137 0.000 0.997 79 E CA 1.078 57.546 56.400 0.113 0.000 0.801 79 E CB -0.283 29.480 29.700 0.105 0.000 0.746 79 E HN 0.148 nan 8.360 nan 0.000 0.450 80 L N 1.000 122.348 121.223 0.209 0.000 1.989 80 L HA -0.191 4.152 4.340 0.004 0.000 0.211 80 L C 1.658 178.691 176.870 0.272 0.000 1.071 80 L CA 1.949 56.924 54.840 0.225 0.000 0.749 80 L CB -0.880 41.370 42.059 0.318 0.000 0.890 80 L HN 0.130 nan 8.230 nan 0.000 0.431 81 N N 0.207 119.105 118.700 0.329 0.000 2.137 81 N HA -0.221 4.521 4.740 0.004 0.000 0.190 81 N C 1.724 177.320 175.510 0.144 0.000 1.017 81 N CA 1.631 54.842 53.050 0.269 0.000 0.859 81 N CB -0.289 38.333 38.487 0.225 0.000 1.002 81 N HN 0.503 nan 8.380 nan 0.000 0.428 82 K N 0.724 121.191 120.400 0.112 0.000 2.097 82 K HA -0.040 4.283 4.320 0.004 0.000 0.206 82 K C 1.853 178.473 176.600 0.033 0.000 1.049 82 K CA 0.943 57.262 56.287 0.054 0.000 0.933 82 K CB -0.054 32.471 32.500 0.041 0.000 0.717 82 K HN 0.302 nan 8.250 nan 0.000 0.442 83 R N 0.266 120.795 120.500 0.048 0.000 2.246 83 R HA 0.061 4.404 4.340 0.004 0.000 0.199 83 R C 0.578 176.890 176.300 0.020 0.000 0.984 83 R CA 0.299 56.405 56.100 0.009 0.000 1.015 83 R CB 0.020 30.304 30.300 -0.026 0.000 0.930 83 R HN -0.047 nan 8.270 nan 0.000 0.475 84 T N 3.079 117.690 114.554 0.095 0.000 2.870 84 T HA 0.019 4.372 4.350 0.004 0.000 0.300 84 T C 0.266 174.907 174.700 -0.099 0.000 0.989 84 T CA -0.230 61.935 62.100 0.107 0.000 1.139 84 T CB 0.983 70.030 68.868 0.300 0.000 0.920 84 T HN 0.250 nan 8.240 nan 0.000 0.537 85 Q N 3.372 123.056 119.800 -0.194 0.000 2.539 85 Q HA 0.129 4.471 4.340 0.004 0.000 0.268 85 Q C -0.501 175.075 176.000 -0.705 0.000 1.109 85 Q CA -0.093 55.500 55.803 -0.349 0.000 0.968 85 Q CB 0.581 29.121 28.738 -0.331 0.000 1.309 85 Q HN 0.508 nan 8.270 nan 0.000 0.497 86 D N -0.262 119.746 120.400 -0.652 0.000 2.487 86 D HA 0.507 5.149 4.640 0.004 0.000 0.262 86 D C -0.560 175.147 176.300 -0.988 0.000 1.130 86 D CA -0.229 53.308 54.000 -0.773 0.000 1.038 86 D CB 0.722 41.350 40.800 -0.286 0.000 1.142 86 D HN 0.416 nan 8.370 nan 0.000 0.575 96 H N 2.541 121.697 119.070 0.144 0.000 2.488 96 H HA 0.615 5.174 4.556 0.004 0.000 0.322 96 H C -1.976 173.265 175.328 -0.146 0.000 1.078 96 H CA -0.713 55.286 56.048 -0.081 0.000 1.260 96 H CB 1.151 30.841 29.762 -0.120 0.000 1.425 96 H HN 0.266 nan 8.280 nan 0.000 0.471 97 P HA 0.329 nan 4.420 nan 0.000 0.283 97 P C -0.740 176.090 177.300 -0.783 0.000 1.278 97 P CA -0.777 61.995 63.100 -0.547 0.000 0.834 97 P CB 1.861 33.351 31.700 -0.350 0.000 1.150 98 A N 0.071 122.640 122.820 -0.419 0.000 2.535 98 A HA 0.416 4.738 4.320 0.004 0.000 0.273 98 A C 1.632 179.056 177.584 -0.266 0.000 1.267 98 A CA 0.529 52.360 52.037 -0.344 0.000 0.940 98 A CB -0.722 18.159 19.000 -0.199 0.000 1.101 98 A HN 0.629 nan 8.150 nan 0.000 0.521 99 G N 1.039 109.682 108.800 -0.261 0.000 2.424 99 G HA2 -0.102 3.860 3.960 0.004 0.000 0.214 99 G HA3 -0.102 3.860 3.960 0.004 0.000 0.214 99 G C 1.452 176.248 174.900 -0.173 0.000 1.202 99 G CA 1.014 46.007 45.100 -0.178 0.000 0.793 99 G HN 0.778 nan 8.290 nan 0.000 0.534 100 L N -0.882 120.229 121.223 -0.185 0.000 2.447 100 L HA 0.113 4.455 4.340 0.004 0.000 0.225 100 L C 2.366 179.103 176.870 -0.221 0.000 1.148 100 L CA 1.332 56.079 54.840 -0.156 0.000 0.808 100 L CB -0.493 41.506 42.059 -0.100 0.000 0.928 100 L HN 0.105 nan 8.230 nan 0.000 0.448 101 K N 1.468 121.721 120.400 -0.245 0.000 2.057 101 K HA -0.122 4.201 4.320 0.004 0.000 0.207 101 K C 1.911 178.355 176.600 -0.259 0.000 1.049 101 K CA 1.966 58.093 56.287 -0.267 0.000 0.931 101 K CB -0.096 32.252 32.500 -0.254 0.000 0.714 101 K HN 0.479 nan 8.250 nan 0.000 0.440 102 K N 0.419 120.698 120.400 -0.202 0.000 2.356 102 K HA 0.058 4.380 4.320 0.004 0.000 0.195 102 K C 0.244 176.745 176.600 -0.165 0.000 1.037 102 K CA -0.180 56.005 56.287 -0.169 0.000 1.014 102 K CB 0.013 32.440 32.500 -0.123 0.000 0.815 102 K HN 0.158 nan 8.250 nan 0.000 0.507 103 N N 1.921 120.524 118.700 -0.163 0.000 2.237 103 N HA -0.141 4.602 4.740 0.004 0.000 0.245 103 N C 0.745 176.168 175.510 -0.146 0.000 1.239 103 N CA 0.294 53.264 53.050 -0.133 0.000 0.842 103 N CB 0.440 38.859 38.487 -0.114 0.000 1.089 103 N HN 0.069 nan 8.380 nan 0.000 0.454 104 K N 0.285 120.621 120.400 -0.107 0.000 2.288 104 K HA 0.028 4.350 4.320 0.004 0.000 0.201 104 K C -0.406 176.172 176.600 -0.036 0.000 1.048 104 K CA 0.696 56.932 56.287 -0.086 0.000 0.956 104 K CB 0.252 32.708 32.500 -0.073 0.000 0.746 104 K HN 0.416 nan 8.250 nan 0.000 0.461 105 S N -0.960 114.671 115.700 -0.116 0.000 2.552 105 S HA 0.403 4.875 4.470 0.004 0.000 0.272 105 S C -1.604 172.859 174.600 -0.228 0.000 1.150 105 S CA -0.893 57.202 58.200 -0.176 0.000 0.849 105 S CB 2.497 65.514 63.200 -0.306 0.000 1.113 105 S HN -0.124 nan 8.310 nan 0.000 0.458 106 V N 1.641 121.456 119.914 -0.166 0.000 2.888 106 V HA 0.682 4.805 4.120 0.004 0.000 0.309 106 V C -0.712 175.450 176.094 0.113 0.000 1.114 106 V CA -0.509 61.806 62.300 0.025 0.000 0.940 106 V CB 2.479 34.338 31.823 0.060 0.000 1.021 106 V HN 0.923 nan 8.190 nan 0.000 0.426 107 T N 3.201 117.888 114.554 0.221 0.000 2.841 107 T HA 0.651 5.003 4.350 0.004 0.000 0.283 107 T C -0.500 174.257 174.700 0.094 0.000 1.000 107 T CA -0.404 61.797 62.100 0.168 0.000 0.977 107 T CB 1.789 70.760 68.868 0.171 0.000 0.979 107 T HN 0.388 nan 8.240 nan 0.000 0.446 108 V N 3.877 123.810 119.914 0.032 0.000 2.612 108 V HA 0.629 4.752 4.120 0.004 0.000 0.301 108 V C -0.680 175.331 176.094 -0.137 0.000 1.046 108 V CA -0.825 61.395 62.300 -0.132 0.000 0.946 108 V CB 1.499 33.265 31.823 -0.096 0.000 1.003 108 V HN 0.579 nan 8.190 nan 0.000 0.459 109 L N 2.567 123.666 121.223 -0.207 0.000 2.431 109 L HA 0.528 4.870 4.340 0.004 0.000 0.266 109 L C -0.572 176.196 176.870 -0.171 0.000 0.978 109 L CA -0.247 54.498 54.840 -0.159 0.000 0.822 109 L CB 1.908 43.875 42.059 -0.153 0.000 1.310 109 L HN 0.632 nan 8.230 nan 0.000 0.409 110 D N 1.708 122.023 120.400 -0.141 0.000 2.411 110 D HA 0.253 4.896 4.640 0.004 0.000 0.225 110 D C 0.382 176.573 176.300 -0.183 0.000 1.156 110 D CA -0.039 53.874 54.000 -0.144 0.000 0.874 110 D CB 1.001 41.732 40.800 -0.115 0.000 1.034 110 D HN 0.282 nan 8.370 nan 0.000 0.502 111 V N 2.147 121.920 119.914 -0.234 0.000 3.110 111 V HA 0.452 4.575 4.120 0.004 0.000 0.368 111 V C 1.551 177.305 176.094 -0.566 0.000 1.332 111 V CA 0.133 62.228 62.300 -0.342 0.000 1.287 111 V CB 0.378 32.007 31.823 -0.324 0.000 1.277 111 V HN 0.390 nan 8.190 nan 0.000 0.502 112 G N 0.251 108.792 108.800 -0.431 0.000 2.422 112 G HA2 -0.171 3.792 3.960 0.004 0.000 0.218 112 G HA3 -0.171 3.792 3.960 0.004 0.000 0.218 112 G C 1.060 175.541 174.900 -0.698 0.000 1.140 112 G CA 0.903 45.695 45.100 -0.513 0.000 0.775 112 G HN 0.496 nan 8.290 nan 0.000 0.545 113 D N 0.956 121.067 120.400 -0.482 0.000 2.228 113 D HA -0.068 4.574 4.640 0.004 0.000 0.203 113 D C 2.735 178.790 176.300 -0.408 0.000 0.988 113 D CA 1.016 54.801 54.000 -0.357 0.000 0.864 113 D CB -0.258 40.455 40.800 -0.146 0.000 0.928 113 D HN 0.286 nan 8.370 nan 0.000 0.469 114 A N 0.447 122.880 122.820 -0.645 0.000 1.849 114 A HA -0.264 4.058 4.320 0.004 0.000 0.217 114 A C 1.917 179.130 177.584 -0.618 0.000 1.202 114 A CA 1.638 53.237 52.037 -0.730 0.000 0.629 114 A CB -1.358 16.838 19.000 -1.340 0.000 0.834 114 A HN 0.228 nan 8.150 nan 0.000 0.447 115 Y N -0.702 119.199 120.300 -0.666 0.000 2.144 115 Y HA -0.293 4.260 4.550 0.004 0.000 0.277 115 Y C 2.059 177.950 175.900 -0.015 0.000 1.229 115 Y CA 1.193 59.070 58.100 -0.371 0.000 1.144 115 Y CB -1.548 36.687 38.460 -0.375 0.000 0.953 115 Y HN 0.328 nan 8.280 nan 0.000 0.515 116 F N -0.236 119.786 119.950 0.121 0.000 2.605 116 F HA -0.157 4.372 4.527 0.004 0.000 0.296 116 F C 2.151 178.018 175.800 0.112 0.000 1.146 116 F CA 0.759 58.837 58.000 0.129 0.000 1.478 116 F CB -1.070 37.986 39.000 0.092 0.000 1.107 116 F HN -0.003 nan 8.300 nan 0.000 0.600 117 S N -1.072 114.796 115.700 0.280 0.000 2.427 117 S HA 0.059 4.531 4.470 0.004 0.000 0.224 117 S C 0.850 175.593 174.600 0.239 0.000 1.047 117 S CA 0.021 58.360 58.200 0.232 0.000 0.953 117 S CB -0.069 63.269 63.200 0.230 0.000 0.824 117 S HN -0.055 nan 8.310 nan 0.000 0.502 118 V N 5.533 125.615 119.914 0.280 0.000 2.572 118 V HA 0.208 4.331 4.120 0.004 0.000 0.291 118 V C -2.030 174.202 176.094 0.229 0.000 1.039 118 V CA -1.772 60.684 62.300 0.259 0.000 1.055 118 V CB 0.261 32.269 31.823 0.308 0.000 0.969 118 V HN 0.251 nan 8.190 nan 0.000 0.482 119 P HA 0.294 nan 4.420 nan 0.000 0.276 119 P C -0.830 176.574 177.300 0.174 0.000 1.244 119 P CA -0.455 62.744 63.100 0.166 0.000 0.801 119 P CB 1.552 33.328 31.700 0.128 0.000 1.006 120 L N 1.449 122.776 121.223 0.173 0.000 2.341 120 L HA 0.377 4.719 4.340 0.004 0.000 0.278 120 L C 0.031 177.000 176.870 0.165 0.000 1.005 120 L CA -0.907 54.044 54.840 0.184 0.000 0.818 120 L CB 1.305 43.479 42.059 0.191 0.000 1.259 120 L HN 0.280 nan 8.230 nan 0.000 0.418 121 D N 3.069 123.569 120.400 0.167 0.000 2.658 121 D HA -0.154 4.488 4.640 0.004 0.000 0.230 121 D C 1.219 177.615 176.300 0.161 0.000 1.118 121 D CA 0.864 54.956 54.000 0.153 0.000 0.848 121 D CB 0.955 41.850 40.800 0.159 0.000 1.160 121 D HN 0.705 nan 8.370 nan 0.000 0.497 122 E N 2.392 122.659 120.200 0.112 0.000 2.070 122 E HA -0.296 4.057 4.350 0.004 0.000 0.197 122 E C 0.970 177.608 176.600 0.064 0.000 1.004 122 E CA 1.784 58.231 56.400 0.079 0.000 0.805 122 E CB -0.426 29.306 29.700 0.055 0.000 0.744 122 E HN 0.652 nan 8.360 nan 0.000 0.451 123 D N 0.084 120.536 120.400 0.086 0.000 2.310 123 D HA -0.129 4.514 4.640 0.004 0.000 0.212 123 D C 1.327 177.660 176.300 0.055 0.000 0.965 123 D CA 0.648 54.682 54.000 0.057 0.000 0.879 123 D CB -0.189 40.670 40.800 0.099 0.000 0.921 123 D HN 0.219 nan 8.370 nan 0.000 0.510 124 F N 0.922 120.867 119.950 -0.009 0.000 2.754 124 F HA 0.266 4.795 4.527 0.004 0.000 0.297 124 F C 1.747 177.499 175.800 -0.080 0.000 1.122 124 F CA -0.114 57.903 58.000 0.029 0.000 1.400 124 F CB 0.205 39.269 39.000 0.107 0.000 1.117 124 F HN -0.282 nan 8.300 nan 0.000 0.587 125 R N 1.134 121.590 120.500 -0.074 0.000 2.091 125 R HA -0.199 4.143 4.340 0.004 0.000 0.238 125 R C 2.299 178.464 176.300 -0.224 0.000 1.136 125 R CA 2.014 58.049 56.100 -0.108 0.000 0.959 125 R CB -0.505 29.793 30.300 -0.004 0.000 0.856 125 R HN 0.372 nan 8.270 nan 0.000 0.437 126 K N 0.165 120.376 120.400 -0.315 0.000 2.034 126 K HA -0.239 4.084 4.320 0.004 0.000 0.214 126 K C 1.642 178.075 176.600 -0.277 0.000 1.051 126 K CA 2.051 58.165 56.287 -0.288 0.000 0.931 126 K CB -0.793 31.479 32.500 -0.380 0.000 0.715 126 K HN 0.170 nan 8.250 nan 0.000 0.446 127 Y N 2.606 122.654 120.300 -0.420 0.000 2.465 127 Y HA -0.116 4.437 4.550 0.004 0.000 0.289 127 Y C 2.309 177.987 175.900 -0.369 0.000 1.150 127 Y CA 1.372 59.109 58.100 -0.606 0.000 1.293 127 Y CB -1.094 36.766 38.460 -1.000 0.000 0.977 127 Y HN 0.386 nan 8.280 nan 0.000 0.556 128 T N -2.222 112.233 114.554 -0.166 0.000 3.219 128 T HA 0.471 4.824 4.350 0.004 0.000 0.249 128 T C 0.829 175.741 174.700 0.355 0.000 1.099 128 T CA 0.075 62.235 62.100 0.100 0.000 0.988 128 T CB -0.685 68.217 68.868 0.057 0.000 0.999 128 T HN 0.254 nan 8.240 nan 0.000 0.550 129 A N 1.932 124.879 122.820 0.211 0.000 2.546 129 A HA 0.526 4.848 4.320 0.004 0.000 0.243 129 A C -0.009 177.733 177.584 0.263 0.000 1.063 129 A CA -0.461 51.677 52.037 0.168 0.000 0.757 129 A CB -0.604 18.454 19.000 0.097 0.000 0.991 129 A HN 0.737 nan 8.150 nan 0.000 0.503 130 F N -0.377 119.637 119.950 0.106 0.000 2.629 130 F HA 0.846 5.376 4.527 0.004 0.000 0.316 130 F C -0.330 175.482 175.800 0.021 0.000 1.081 130 F CA -0.870 57.159 58.000 0.048 0.000 0.954 130 F CB 1.612 40.646 39.000 0.057 0.000 1.337 130 F HN 0.281 nan 8.300 nan 0.000 0.474 131 T N 2.733 117.386 114.554 0.164 0.000 2.949 131 T HA 0.479 4.831 4.350 0.004 0.000 0.300 131 T C -0.455 174.280 174.700 0.058 0.000 0.988 131 T CA -0.353 61.755 62.100 0.013 0.000 0.993 131 T CB 1.040 69.877 68.868 -0.051 0.000 0.984 131 T HN 0.592 nan 8.240 nan 0.000 0.442 132 I N 6.554 127.166 120.570 0.070 0.000 2.517 132 I HA 0.208 4.381 4.170 0.004 0.000 0.285 132 I C -1.595 174.507 176.117 -0.025 0.000 1.106 132 I CA -1.708 59.622 61.300 0.049 0.000 1.402 132 I CB 0.782 38.832 38.000 0.083 0.000 1.399 132 I HN 0.333 nan 8.210 nan 0.000 0.535 133 P HA 0.153 nan 4.420 nan 0.000 0.279 133 P C -0.957 176.314 177.300 -0.047 0.000 1.276 133 P CA -0.510 62.560 63.100 -0.050 0.000 0.801 133 P CB 1.398 33.066 31.700 -0.054 0.000 1.127 134 S N 0.014 115.687 115.700 -0.045 0.000 2.502 134 S HA 0.449 4.922 4.470 0.004 0.000 0.304 134 S C 0.083 174.662 174.600 -0.035 0.000 1.097 134 S CA -0.921 57.255 58.200 -0.042 0.000 1.045 134 S CB 0.009 63.184 63.200 -0.043 0.000 1.019 134 S HN 0.257 nan 8.310 nan 0.000 0.481 135 I N 3.664 124.214 120.570 -0.033 0.000 2.752 135 I HA 0.010 4.183 4.170 0.004 0.000 0.289 135 I C 1.348 177.451 176.117 -0.023 0.000 1.197 135 I CA 0.445 61.729 61.300 -0.027 0.000 1.432 135 I CB -0.369 37.616 38.000 -0.025 0.000 1.359 135 I HN 1.042 nan 8.210 nan 0.000 0.571 136 N N 4.838 123.526 118.700 -0.020 0.000 2.778 136 N HA -0.287 4.455 4.740 0.004 0.000 0.249 136 N C 0.110 175.608 175.510 -0.020 0.000 1.069 136 N CA 1.334 54.373 53.050 -0.017 0.000 0.831 136 N CB -0.771 37.707 38.487 -0.015 0.000 1.142 136 N HN 0.859 nan 8.380 nan 0.000 0.573 137 N N -1.525 117.160 118.700 -0.024 0.000 2.741 137 N HA -0.201 4.542 4.740 0.004 0.000 0.250 137 N C 0.236 175.729 175.510 -0.027 0.000 1.115 137 N CA 1.158 54.192 53.050 -0.027 0.000 0.724 137 N CB -0.898 37.575 38.487 -0.024 0.000 1.090 137 N HN 0.602 nan 8.380 nan 0.000 0.558 138 E N 0.061 120.245 120.200 -0.027 0.000 2.038 138 E HA -0.114 4.238 4.350 0.004 0.000 0.195 138 E C 1.414 177.995 176.600 -0.031 0.000 1.000 138 E CA 1.864 58.248 56.400 -0.026 0.000 0.803 138 E CB -0.050 29.635 29.700 -0.025 0.000 0.750 138 E HN 0.751 nan 8.360 nan 0.000 0.448 139 T N -0.835 113.697 114.554 -0.036 0.000 2.942 139 T HA 0.463 4.816 4.350 0.004 0.000 0.289 139 T C -2.607 172.063 174.700 -0.050 0.000 1.044 139 T CA -2.101 59.974 62.100 -0.043 0.000 1.023 139 T CB 2.353 71.193 68.868 -0.046 0.000 1.123 139 T HN -0.209 nan 8.240 nan 0.000 0.512 140 P HA 0.315 nan 4.420 nan 0.000 0.274 140 P C 0.554 177.806 177.300 -0.079 0.000 1.256 140 P CA -0.163 62.897 63.100 -0.066 0.000 0.795 140 P CB 0.126 31.782 31.700 -0.072 0.000 1.038 141 G N 0.091 108.840 108.800 -0.086 0.000 2.667 141 G HA2 0.378 4.340 3.960 0.004 0.000 0.250 141 G HA3 0.378 4.340 3.960 0.004 0.000 0.250 141 G C -0.192 174.621 174.900 -0.144 0.000 1.212 141 G CA -0.727 44.313 45.100 -0.099 0.000 0.874 141 G HN 0.439 nan 8.290 nan 0.000 0.561 142 I N 1.676 122.146 120.570 -0.168 0.000 2.361 142 I HA 0.217 4.389 4.170 0.004 0.000 0.282 142 I C 0.241 176.096 176.117 -0.437 0.000 1.075 142 I CA -0.565 60.561 61.300 -0.290 0.000 1.205 142 I CB 0.658 38.516 38.000 -0.237 0.000 1.406 142 I HN 0.177 nan 8.210 nan 0.000 0.481 143 R N 5.360 125.590 120.500 -0.450 0.000 2.316 143 R HA 0.318 4.661 4.340 0.004 0.000 0.314 143 R C -0.986 174.898 176.300 -0.694 0.000 1.069 143 R CA -0.030 55.785 56.100 -0.475 0.000 0.959 143 R CB 0.521 30.638 30.300 -0.306 0.000 0.987 143 R HN 0.367 nan 8.270 nan 0.000 0.446 144 Y N 0.583 120.451 120.300 -0.720 0.000 2.730 144 Y HA 0.394 4.947 4.550 0.004 0.000 0.325 144 Y C 0.433 175.927 175.900 -0.676 0.000 1.132 144 Y CA -0.734 56.898 58.100 -0.781 0.000 1.206 144 Y CB 1.431 39.221 38.460 -1.116 0.000 1.390 144 Y HN 0.426 nan 8.280 nan 0.000 0.555 145 Q N -0.126 119.590 119.800 -0.141 0.000 2.503 145 Q HA 0.303 4.646 4.340 0.004 0.000 0.268 145 Q C -2.243 173.845 176.000 0.146 0.000 0.982 145 Q CA -0.663 55.175 55.803 0.058 0.000 0.907 145 Q CB 1.375 30.116 28.738 0.006 0.000 1.467 145 Q HN 0.653 nan 8.270 nan 0.000 0.394 146 Y N 1.848 122.256 120.300 0.180 0.000 2.304 146 Y HA 0.246 4.799 4.550 0.004 0.000 0.327 146 Y C 0.776 176.719 175.900 0.072 0.000 1.209 146 Y CA 0.607 58.791 58.100 0.140 0.000 1.299 146 Y CB 1.163 39.708 38.460 0.141 0.000 1.249 146 Y HN 0.731 nan 8.280 nan 0.000 0.519 147 N N -0.119 118.704 118.700 0.204 0.000 2.210 147 N HA 0.149 4.891 4.740 0.004 0.000 0.203 147 N C -0.769 174.854 175.510 0.188 0.000 1.175 147 N CA 0.025 53.161 53.050 0.143 0.000 0.894 147 N CB 1.033 39.562 38.487 0.070 0.000 1.041 147 N HN 0.349 nan 8.380 nan 0.000 0.506 148 V N -1.882 118.202 119.914 0.283 0.000 3.181 148 V HA 0.512 4.634 4.120 0.004 0.000 0.314 148 V C -0.241 176.067 176.094 0.357 0.000 1.173 148 V CA -1.234 61.252 62.300 0.311 0.000 1.052 148 V CB 1.154 33.188 31.823 0.351 0.000 1.123 148 V HN -0.103 nan 8.190 nan 0.000 0.454 149 L N 2.322 123.740 121.223 0.326 0.000 2.513 149 L HA 0.319 4.661 4.340 0.004 0.000 0.272 149 L C -2.247 174.735 176.870 0.187 0.000 1.187 149 L CA -0.999 53.984 54.840 0.238 0.000 0.895 149 L CB 0.414 42.593 42.059 0.201 0.000 1.147 149 L HN 0.533 nan 8.230 nan 0.000 0.483 150 P HA 0.186 nan 4.420 nan 0.000 0.292 150 P C -1.126 176.080 177.300 -0.157 0.000 1.287 150 P CA -0.648 62.213 63.100 -0.400 0.000 0.800 150 P CB 0.798 31.852 31.700 -1.076 0.000 0.945 151 Q N 1.366 121.151 119.800 -0.025 0.000 2.352 151 Q HA 0.371 4.713 4.340 0.004 0.000 0.260 151 Q C 1.207 177.299 176.000 0.153 0.000 0.976 151 Q CA 0.621 56.442 55.803 0.031 0.000 0.881 151 Q CB 0.123 28.843 28.738 -0.030 0.000 1.235 151 Q HN 0.855 nan 8.270 nan 0.000 0.419 152 G N 1.317 110.208 108.800 0.151 0.000 2.217 152 G HA2 -0.260 3.702 3.960 0.004 0.000 0.246 152 G HA3 -0.260 3.702 3.960 0.004 0.000 0.246 152 G C -0.494 174.598 174.900 0.319 0.000 0.990 152 G CA -0.023 45.247 45.100 0.283 0.000 0.627 152 G HN 0.661 nan 8.290 nan 0.000 0.522 153 W N 2.514 123.720 121.300 -0.156 0.000 2.237 153 W HA 0.604 5.267 4.660 0.004 0.000 0.335 153 W C 1.509 177.891 176.519 -0.227 0.000 1.230 153 W CA -0.464 56.684 57.345 -0.327 0.000 1.253 153 W CB 0.971 30.050 29.460 -0.634 0.000 1.129 153 W HN 0.177 nan 8.180 nan 0.000 0.590 154 K N 2.540 122.626 120.400 -0.524 0.000 2.116 154 K HA 0.007 4.330 4.320 0.004 0.000 0.203 154 K C 1.763 177.792 176.600 -0.952 0.000 1.052 154 K CA 1.560 57.517 56.287 -0.551 0.000 0.952 154 K CB -0.748 31.590 32.500 -0.270 0.000 0.729 154 K HN 0.655 nan 8.250 nan 0.000 0.446 155 G N 0.855 108.439 108.800 -2.027 0.000 2.450 155 G HA2 -0.244 3.719 3.960 0.004 0.000 0.220 155 G HA3 -0.244 3.719 3.960 0.004 0.000 0.220 155 G C 1.380 175.495 174.900 -1.309 0.000 1.130 155 G CA 1.005 44.909 45.100 -1.993 0.000 0.760 155 G HN 0.391 nan 8.290 nan 0.000 0.557 156 S N 1.650 116.733 115.700 -1.028 0.000 2.356 156 S HA -0.074 4.398 4.470 0.004 0.000 0.223 156 S C -0.029 174.088 174.600 -0.806 0.000 1.032 156 S CA 1.494 59.226 58.200 -0.780 0.000 1.005 156 S CB -0.864 61.749 63.200 -0.977 0.000 0.867 156 S HN 0.346 nan 8.310 nan 0.000 0.449 157 P HA 0.155 nan 4.420 nan 0.000 0.225 157 P C 1.310 178.497 177.300 -0.189 0.000 1.156 157 P CA 0.971 63.959 63.100 -0.188 0.000 0.787 157 P CB -0.057 31.561 31.700 -0.137 0.000 0.802 158 A N 0.311 122.864 122.820 -0.445 0.000 1.829 158 A HA -0.199 4.123 4.320 0.004 0.000 0.216 158 A C 2.135 179.455 177.584 -0.440 0.000 1.207 158 A CA 1.607 53.286 52.037 -0.596 0.000 0.622 158 A CB -1.668 16.580 19.000 -1.254 0.000 0.846 158 A HN 0.044 nan 8.150 nan 0.000 0.447 159 I N -1.858 118.438 120.570 -0.455 0.000 2.236 159 I HA -0.267 3.906 4.170 0.004 0.000 0.249 159 I C 2.187 178.273 176.117 -0.051 0.000 1.102 159 I CA 1.747 62.910 61.300 -0.229 0.000 1.365 159 I CB -0.273 37.640 38.000 -0.145 0.000 1.051 159 I HN 0.443 nan 8.210 nan 0.000 0.420 160 F N 1.157 121.042 119.950 -0.109 0.000 2.804 160 F HA -0.015 4.515 4.527 0.004 0.000 0.303 160 F C 2.224 178.001 175.800 -0.038 0.000 1.154 160 F CA 0.226 58.228 58.000 0.003 0.000 1.401 160 F CB -0.224 38.891 39.000 0.192 0.000 1.106 160 F HN 0.026 nan 8.300 nan 0.000 0.568 161 Q N 0.548 120.300 119.800 -0.079 0.000 2.014 161 Q HA -0.184 4.159 4.340 0.004 0.000 0.207 161 Q C 2.267 178.137 176.000 -0.217 0.000 0.993 161 Q CA 2.185 57.918 55.803 -0.118 0.000 0.850 161 Q CB -0.666 27.995 28.738 -0.129 0.000 0.916 161 Q HN 0.467 nan 8.270 nan 0.000 0.417 162 S N 0.945 116.508 115.700 -0.228 0.000 2.531 162 S HA -0.244 4.229 4.470 0.004 0.000 0.235 162 S C 1.998 176.403 174.600 -0.326 0.000 1.061 162 S CA 2.058 60.125 58.200 -0.222 0.000 1.250 162 S CB -1.057 62.036 63.200 -0.179 0.000 1.183 162 S HN 0.537 nan 8.310 nan 0.000 0.413 163 S N 2.024 117.452 115.700 -0.454 0.000 2.408 163 S HA -0.325 4.148 4.470 0.004 0.000 0.241 163 S C 1.799 176.020 174.600 -0.632 0.000 1.080 163 S CA 2.009 59.872 58.200 -0.562 0.000 1.109 163 S CB -0.730 61.989 63.200 -0.801 0.000 0.966 163 S HN 0.371 nan 8.310 nan 0.000 0.449 164 M N 2.863 122.021 119.600 -0.737 0.000 2.082 164 M HA -0.155 4.327 4.480 0.004 0.000 0.258 164 M C 2.387 178.536 176.300 -0.251 0.000 1.071 164 M CA 2.573 57.663 55.300 -0.350 0.000 1.103 164 M CB -1.829 30.720 32.600 -0.085 0.000 1.307 164 M HN 0.589 nan 8.290 nan 0.000 0.409 165 T N -1.305 113.126 114.554 -0.204 0.000 2.665 165 T HA -0.240 4.112 4.350 0.004 0.000 0.268 165 T C 1.755 176.363 174.700 -0.154 0.000 1.035 165 T CA 2.011 64.030 62.100 -0.136 0.000 1.151 165 T CB -0.777 68.031 68.868 -0.100 0.000 0.862 165 T HN 0.541 nan 8.240 nan 0.000 0.438 166 K N 1.410 121.692 120.400 -0.198 0.000 1.977 166 K HA -0.053 4.270 4.320 0.004 0.000 0.218 166 K C 2.329 178.782 176.600 -0.245 0.000 1.051 166 K CA 1.963 58.146 56.287 -0.174 0.000 0.953 166 K CB -0.805 31.586 32.500 -0.183 0.000 0.727 166 K HN 0.332 nan 8.250 nan 0.000 0.445 167 I N 1.318 121.552 120.570 -0.559 0.000 2.227 167 I HA -0.352 3.820 4.170 0.004 0.000 0.250 167 I C 2.269 178.246 176.117 -0.234 0.000 1.087 167 I CA 1.502 62.324 61.300 -0.797 0.000 1.352 167 I CB -0.415 37.036 38.000 -0.916 0.000 1.043 167 I HN 0.188 nan 8.210 nan 0.000 0.425 168 L N -0.670 120.444 121.223 -0.181 0.000 2.253 168 L HA -0.051 4.291 4.340 0.004 0.000 0.205 168 L C 2.408 179.247 176.870 -0.051 0.000 1.078 168 L CA 0.518 55.278 54.840 -0.132 0.000 0.805 168 L CB -0.513 41.473 42.059 -0.122 0.000 0.963 168 L HN 0.151 nan 8.230 nan 0.000 0.459 169 E N 0.608 120.796 120.200 -0.019 0.000 2.200 169 E HA -0.290 4.063 4.350 0.004 0.000 0.211 169 E C -0.704 175.924 176.600 0.046 0.000 1.048 169 E CA 2.185 58.594 56.400 0.016 0.000 0.851 169 E CB -0.612 29.099 29.700 0.019 0.000 0.747 169 E HN 0.340 nan 8.360 nan 0.000 0.462 170 P HA -0.142 nan 4.420 nan 0.000 0.216 170 P C 0.979 178.313 177.300 0.056 0.000 1.153 170 P CA 1.045 64.224 63.100 0.131 0.000 0.848 170 P CB -0.115 31.780 31.700 0.326 0.000 0.787 171 F N 0.151 119.971 119.950 -0.216 0.000 2.186 171 F HA -0.124 4.405 4.527 0.004 0.000 0.299 171 F C 2.266 177.993 175.800 -0.121 0.000 1.090 171 F CA 1.263 59.123 58.000 -0.233 0.000 1.307 171 F CB -0.140 38.611 39.000 -0.415 0.000 1.019 171 F HN -0.295 nan 8.300 nan 0.000 0.489 172 R N 0.876 121.437 120.500 0.102 0.000 2.096 172 R HA -0.178 4.164 4.340 0.004 0.000 0.229 172 R C 2.183 178.472 176.300 -0.019 0.000 1.134 172 R CA 1.913 58.047 56.100 0.056 0.000 0.917 172 R CB -0.966 29.358 30.300 0.041 0.000 0.832 172 R HN 0.291 nan 8.270 nan 0.000 0.430 173 K N 0.954 121.345 120.400 -0.015 0.000 2.152 173 K HA -0.210 4.112 4.320 0.004 0.000 0.206 173 K C 1.947 178.513 176.600 -0.058 0.000 1.048 173 K CA 1.775 58.047 56.287 -0.025 0.000 0.933 173 K CB -0.132 32.366 32.500 -0.003 0.000 0.721 173 K HN 0.439 nan 8.250 nan 0.000 0.447 174 Q N 0.037 119.777 119.800 -0.099 0.000 2.320 174 Q HA 0.078 4.421 4.340 0.004 0.000 0.201 174 Q C -0.434 175.437 176.000 -0.216 0.000 0.910 174 Q CA 0.438 56.160 55.803 -0.135 0.000 0.946 174 Q CB 0.252 28.914 28.738 -0.127 0.000 1.062 174 Q HN 0.089 nan 8.270 nan 0.000 0.503 175 N N -0.105 118.459 118.700 -0.226 0.000 2.605 175 N HA 0.167 4.909 4.740 0.004 0.000 0.265 175 N C -2.604 172.838 175.510 -0.112 0.000 1.625 175 N CA -0.771 52.139 53.050 -0.235 0.000 0.862 175 N CB 1.460 39.657 38.487 -0.483 0.000 1.415 175 N HN 0.034 nan 8.380 nan 0.000 0.513 176 P HA -0.117 nan 4.420 nan 0.000 0.234 176 P C 0.215 177.504 177.300 -0.018 0.000 1.162 176 P CA 1.035 64.117 63.100 -0.030 0.000 0.759 176 P CB 0.025 31.709 31.700 -0.027 0.000 0.813 177 D N -1.136 119.248 120.400 -0.027 0.000 2.325 177 D HA 0.016 4.658 4.640 0.004 0.000 0.234 177 D C 0.269 176.580 176.300 0.018 0.000 1.122 177 D CA 0.158 54.152 54.000 -0.011 0.000 0.850 177 D CB 0.045 40.834 40.800 -0.018 0.000 0.921 177 D HN 0.213 nan 8.370 nan 0.000 0.513 178 I N 0.844 121.436 120.570 0.037 0.000 2.533 178 I HA 0.190 4.363 4.170 0.004 0.000 0.290 178 I C -0.511 175.666 176.117 0.100 0.000 1.056 178 I CA -1.271 60.089 61.300 0.099 0.000 1.057 178 I CB 2.631 40.739 38.000 0.181 0.000 1.240 178 I HN -0.284 nan 8.210 nan 0.000 0.423 179 V N 6.466 126.437 119.914 0.095 0.000 2.509 179 V HA 0.440 4.563 4.120 0.004 0.000 0.284 179 V C -0.303 175.869 176.094 0.129 0.000 1.047 179 V CA -0.513 61.836 62.300 0.082 0.000 0.952 179 V CB 1.635 33.480 31.823 0.036 0.000 0.988 179 V HN 0.403 nan 8.190 nan 0.000 0.469 180 I N 4.581 125.233 120.570 0.138 0.000 2.468 180 I HA 0.418 4.590 4.170 0.004 0.000 0.284 180 I C -0.925 175.343 176.117 0.252 0.000 1.038 180 I CA -0.394 60.999 61.300 0.155 0.000 1.083 180 I CB 1.415 39.465 38.000 0.083 0.000 1.223 180 I HN 0.677 nan 8.210 nan 0.000 0.443 181 Y N 6.036 126.433 120.300 0.162 0.000 2.376 181 Y HA 0.570 5.122 4.550 0.004 0.000 0.340 181 Y C -0.499 175.590 175.900 0.315 0.000 0.965 181 Y CA -0.609 57.627 58.100 0.227 0.000 1.078 181 Y CB 1.395 40.008 38.460 0.255 0.000 1.193 181 Y HN 0.545 nan 8.280 nan 0.000 0.452 182 Q N 6.071 125.688 119.800 -0.304 0.000 2.322 182 Q HA 0.266 4.609 4.340 0.004 0.000 0.265 182 Q C -2.263 173.523 176.000 -0.356 0.000 0.985 182 Q CA -0.885 54.783 55.803 -0.224 0.000 0.849 182 Q CB 1.475 30.156 28.738 -0.095 0.000 1.274 182 Q HN 0.843 nan 8.270 nan 0.000 0.449 183 Y N 7.107 127.313 120.300 -0.155 0.000 2.402 183 Y HA 0.281 4.833 4.550 0.004 0.000 0.325 183 Y C 0.042 176.018 175.900 0.126 0.000 1.009 183 Y CA -0.425 57.659 58.100 -0.027 0.000 1.278 183 Y CB 0.503 39.052 38.460 0.149 0.000 1.105 183 Y HN 0.958 nan 8.280 nan 0.000 0.476 184 M N 0.938 120.329 119.600 -0.349 0.000 7.319 184 M HA -0.418 4.065 4.480 0.004 0.000 0.311 184 M C 0.315 176.653 176.300 0.062 0.000 0.480 184 M CA 1.961 57.160 55.300 -0.169 0.000 1.311 184 M CB -0.971 31.509 32.600 -0.199 0.000 0.421 184 M HN 0.550 nan 8.290 nan 0.000 0.799 185 D N 1.616 122.090 120.400 0.125 0.000 2.378 185 D HA 0.049 4.692 4.640 0.004 0.000 0.222 185 D C -0.089 176.193 176.300 -0.030 0.000 0.980 185 D CA 1.537 55.581 54.000 0.074 0.000 0.907 185 D CB -0.517 40.316 40.800 0.056 0.000 0.899 185 D HN 0.533 nan 8.370 nan 0.000 0.527 186 D N -0.762 119.644 120.400 0.010 0.000 2.374 186 D HA 0.533 5.176 4.640 0.004 0.000 0.239 186 D C -0.881 175.290 176.300 -0.215 0.000 0.991 186 D CA -0.892 53.029 54.000 -0.132 0.000 0.960 186 D CB 1.627 42.323 40.800 -0.172 0.000 1.284 186 D HN -0.225 nan 8.370 nan 0.000 0.512 187 L N 1.045 122.068 121.223 -0.334 0.000 2.406 187 L HA 0.381 4.724 4.340 0.004 0.000 0.272 187 L C -1.835 174.851 176.870 -0.308 0.000 0.980 187 L CA -0.676 54.026 54.840 -0.230 0.000 0.831 187 L CB 1.294 43.263 42.059 -0.150 0.000 1.253 187 L HN 0.421 nan 8.230 nan 0.000 0.406 188 Y N 4.234 124.607 120.300 0.122 0.000 2.367 188 Y HA 0.508 5.061 4.550 0.004 0.000 0.342 188 Y C 0.025 176.001 175.900 0.127 0.000 0.979 188 Y CA -0.836 57.355 58.100 0.153 0.000 1.161 188 Y CB 1.172 39.776 38.460 0.238 0.000 1.155 188 Y HN 0.203 nan 8.280 nan 0.000 0.503 189 V N 3.705 123.733 119.914 0.191 0.000 2.311 189 V HA 0.656 4.778 4.120 0.004 0.000 0.275 189 V C 0.474 176.716 176.094 0.247 0.000 1.022 189 V CA -0.727 61.672 62.300 0.164 0.000 0.830 189 V CB 0.879 32.733 31.823 0.052 0.000 1.012 189 V HN 0.928 nan 8.190 nan 0.000 0.452 190 G N 3.134 112.054 108.800 0.200 0.000 2.416 190 G HA2 0.751 4.713 3.960 0.004 0.000 0.329 190 G HA3 0.751 4.713 3.960 0.004 0.000 0.329 190 G C -0.504 174.480 174.900 0.141 0.000 1.173 190 G CA -0.293 44.894 45.100 0.145 0.000 0.929 190 G HN 0.971 nan 8.290 nan 0.000 0.475 191 S N -0.022 115.731 115.700 0.089 0.000 2.537 191 S HA 0.363 4.835 4.470 0.004 0.000 0.271 191 S C -0.669 173.926 174.600 -0.008 0.000 1.148 191 S CA -0.744 57.510 58.200 0.091 0.000 0.868 191 S CB 1.960 65.309 63.200 0.249 0.000 1.115 191 S HN 0.374 nan 8.310 nan 0.000 0.461 192 D N 0.825 121.224 120.400 -0.003 0.000 2.339 192 D HA 0.232 4.874 4.640 0.004 0.000 0.217 192 D C -0.146 176.150 176.300 -0.007 0.000 1.050 192 D CA -0.033 53.950 54.000 -0.027 0.000 0.856 192 D CB -0.120 40.663 40.800 -0.029 0.000 0.922 192 D HN 0.276 nan 8.370 nan 0.000 0.518 193 L N 2.190 123.432 121.223 0.031 0.000 2.540 193 L HA 0.086 4.428 4.340 0.004 0.000 0.276 193 L C 0.906 177.808 176.870 0.053 0.000 1.212 193 L CA -0.415 54.456 54.840 0.051 0.000 0.893 193 L CB -0.275 41.838 42.059 0.090 0.000 1.138 193 L HN 0.117 nan 8.230 nan 0.000 0.491 194 E N 2.451 122.673 120.200 0.038 0.000 2.458 194 E HA -0.127 4.226 4.350 0.004 0.000 0.264 194 E C 1.174 177.822 176.600 0.079 0.000 1.097 194 E CA -0.049 56.372 56.400 0.035 0.000 0.973 194 E CB 0.284 29.999 29.700 0.025 0.000 0.963 194 E HN 0.452 nan 8.360 nan 0.000 0.451 195 I N 2.809 123.424 120.570 0.075 0.000 2.181 195 I HA -0.235 3.937 4.170 0.004 0.000 0.247 195 I C 1.908 178.103 176.117 0.129 0.000 1.081 195 I CA 2.560 63.934 61.300 0.123 0.000 1.340 195 I CB -0.974 37.084 38.000 0.096 0.000 1.036 195 I HN 0.825 nan 8.210 nan 0.000 0.417 196 G N -0.634 108.216 108.800 0.085 0.000 2.586 196 G HA2 -0.302 3.660 3.960 0.004 0.000 0.218 196 G HA3 -0.302 3.660 3.960 0.004 0.000 0.218 196 G C 1.495 176.441 174.900 0.077 0.000 1.216 196 G CA 0.859 46.000 45.100 0.069 0.000 0.786 196 G HN 0.454 nan 8.290 nan 0.000 0.583 197 Q N -0.465 119.384 119.800 0.081 0.000 2.172 197 Q HA -0.073 4.269 4.340 0.004 0.000 0.200 197 Q C 2.178 178.242 176.000 0.107 0.000 0.964 197 Q CA 1.450 57.299 55.803 0.077 0.000 0.855 197 Q CB -0.349 28.427 28.738 0.063 0.000 0.918 197 Q HN 0.767 nan 8.270 nan 0.000 0.444 198 H N 1.328 120.428 119.070 0.050 0.000 2.253 198 H HA -0.037 4.522 4.556 0.004 0.000 0.299 198 H C 2.125 177.493 175.328 0.067 0.000 1.064 198 H CA 2.082 58.168 56.048 0.063 0.000 1.264 198 H CB 0.118 29.916 29.762 0.059 0.000 1.371 198 H HN 0.017 nan 8.280 nan 0.000 0.493 199 R N -0.733 119.804 120.500 0.061 0.000 2.112 199 R HA -0.158 4.185 4.340 0.004 0.000 0.242 199 R C 2.418 178.701 176.300 -0.030 0.000 1.137 199 R CA 2.253 58.349 56.100 -0.007 0.000 0.944 199 R CB -0.660 29.684 30.300 0.073 0.000 0.857 199 R HN 0.426 nan 8.270 nan 0.000 0.435 200 T N 0.725 115.288 114.554 0.014 0.000 2.746 200 T HA -0.124 4.229 4.350 0.004 0.000 0.267 200 T C 1.703 176.422 174.700 0.032 0.000 1.039 200 T CA 1.267 63.381 62.100 0.024 0.000 1.142 200 T CB -0.091 68.798 68.868 0.036 0.000 0.866 200 T HN 0.051 nan 8.240 nan 0.000 0.444 201 K N 0.744 121.163 120.400 0.033 0.000 2.148 201 K HA 0.114 4.436 4.320 0.004 0.000 0.204 201 K C 2.000 178.676 176.600 0.127 0.000 1.050 201 K CA 0.537 56.891 56.287 0.111 0.000 0.942 201 K CB -0.496 32.073 32.500 0.116 0.000 0.724 201 K HN 0.226 nan 8.250 nan 0.000 0.446 202 I N 0.948 121.477 120.570 -0.069 0.000 2.163 202 I HA -0.203 3.970 4.170 0.004 0.000 0.240 202 I C 2.150 178.212 176.117 -0.092 0.000 1.081 202 I CA 1.276 62.485 61.300 -0.153 0.000 1.353 202 I CB -0.835 37.015 38.000 -0.251 0.000 1.054 202 I HN 0.307 nan 8.210 nan 0.000 0.407 203 E N 0.887 121.060 120.200 -0.045 0.000 2.118 203 E HA -0.274 4.078 4.350 0.004 0.000 0.195 203 E C 2.022 178.633 176.600 0.019 0.000 0.992 203 E CA 1.298 57.689 56.400 -0.016 0.000 0.804 203 E CB -0.055 29.646 29.700 0.002 0.000 0.741 203 E HN 0.504 nan 8.360 nan 0.000 0.458 204 E N 0.359 120.600 120.200 0.068 0.000 2.058 204 E HA -0.194 4.159 4.350 0.004 0.000 0.194 204 E C 2.482 179.172 176.600 0.150 0.000 0.997 204 E CA 1.098 57.587 56.400 0.148 0.000 0.801 204 E CB -0.229 29.616 29.700 0.240 0.000 0.746 204 E HN 0.261 nan 8.360 nan 0.000 0.450 205 L N 0.797 122.023 121.223 0.006 0.000 2.042 205 L HA -0.205 4.137 4.340 0.004 0.000 0.210 205 L C 2.795 179.577 176.870 -0.147 0.000 1.076 205 L CA 1.426 56.048 54.840 -0.362 0.000 0.749 205 L CB -0.242 41.258 42.059 -0.932 0.000 0.893 205 L HN 0.093 nan 8.230 nan 0.000 0.432 206 R N -0.566 119.875 120.500 -0.098 0.000 2.103 206 R HA -0.238 4.104 4.340 0.004 0.000 0.234 206 R C 2.368 178.679 176.300 0.018 0.000 1.132 206 R CA 2.425 58.494 56.100 -0.052 0.000 0.925 206 R CB -0.394 29.880 30.300 -0.042 0.000 0.842 206 R HN 0.518 nan 8.270 nan 0.000 0.430 207 Q N -1.129 118.698 119.800 0.044 0.000 2.133 207 Q HA -0.300 4.043 4.340 0.004 0.000 0.208 207 Q C 2.059 178.127 176.000 0.113 0.000 0.991 207 Q CA 2.209 58.054 55.803 0.070 0.000 0.867 207 Q CB -0.358 28.424 28.738 0.074 0.000 0.911 207 Q HN 0.583 nan 8.270 nan 0.000 0.417 208 H N 0.141 119.245 119.070 0.056 0.000 2.387 208 H HA -0.114 4.444 4.556 0.004 0.000 0.299 208 H C 1.853 177.256 175.328 0.125 0.000 1.099 208 H CA 1.522 57.633 56.048 0.106 0.000 1.315 208 H CB 0.069 29.886 29.762 0.091 0.000 1.380 208 H HN 0.122 nan 8.280 nan 0.000 0.513 209 L N -0.909 120.431 121.223 0.195 0.000 2.049 209 L HA -0.097 4.246 4.340 0.004 0.000 0.203 209 L C 2.246 179.205 176.870 0.148 0.000 1.074 209 L CA 0.418 55.339 54.840 0.136 0.000 0.749 209 L CB -0.317 41.755 42.059 0.021 0.000 0.907 209 L HN 0.231 nan 8.230 nan 0.000 0.439 210 L N -0.007 121.270 121.223 0.089 0.000 2.051 210 L HA -0.269 4.074 4.340 0.004 0.000 0.214 210 L C 2.757 179.684 176.870 0.095 0.000 1.076 210 L CA 1.621 56.504 54.840 0.072 0.000 0.758 210 L CB -0.802 41.282 42.059 0.041 0.000 0.890 210 L HN 0.213 nan 8.230 nan 0.000 0.433 211 R N -1.189 119.372 120.500 0.101 0.000 2.154 211 R HA -0.243 4.100 4.340 0.004 0.000 0.248 211 R C 1.786 178.123 176.300 0.062 0.000 1.155 211 R CA 1.793 57.928 56.100 0.058 0.000 0.979 211 R CB -0.566 29.750 30.300 0.027 0.000 0.869 211 R HN 0.438 nan 8.270 nan 0.000 0.452 212 W N 0.028 121.307 121.300 -0.034 0.000 3.256 212 W HA 0.268 4.931 4.660 0.004 0.000 0.269 212 W C 0.826 177.354 176.519 0.014 0.000 1.310 212 W CA 1.147 58.488 57.345 -0.007 0.000 1.673 212 W CB 0.285 29.756 29.460 0.018 0.000 1.115 212 W HN 0.391 nan 8.180 nan 0.000 0.686 234 L N 2.141 123.185 121.223 -0.298 0.000 2.399 234 L HA 0.376 4.718 4.340 0.004 0.000 0.265 234 L C 0.140 176.636 176.870 -0.623 0.000 1.089 234 L CA -0.115 54.570 54.840 -0.258 0.000 0.802 234 L CB 0.330 42.400 42.059 0.019 0.000 1.180 234 L HN 0.436 nan 8.230 nan 0.000 0.454 235 H N 1.885 120.924 119.070 -0.051 0.000 2.429 235 H HA 0.218 4.777 4.556 0.004 0.000 0.231 235 H C -1.960 172.982 175.328 -0.643 0.000 1.416 235 H CA -1.622 54.287 56.048 -0.231 0.000 1.443 235 H CB 0.790 30.498 29.762 -0.088 0.000 1.591 235 H HN 0.351 nan 8.280 nan 0.000 0.507 236 P HA -0.296 nan 4.420 nan 0.000 0.225 236 P C 1.060 177.802 177.300 -0.929 0.000 1.154 236 P CA 2.263 64.584 63.100 -1.299 0.000 0.933 236 P CB 0.441 31.726 31.700 -0.692 0.000 0.790 237 D N -0.759 119.377 120.400 -0.440 0.000 2.117 237 D HA -0.122 4.521 4.640 0.004 0.000 0.198 237 D C 0.756 177.004 176.300 -0.086 0.000 0.982 237 D CA 1.003 54.876 54.000 -0.210 0.000 0.828 237 D CB -1.294 39.432 40.800 -0.124 0.000 0.967 237 D HN 0.176 nan 8.370 nan 0.000 0.464 238 K N 0.077 120.435 120.400 -0.070 0.000 2.652 238 K HA -0.011 4.311 4.320 0.004 0.000 0.239 238 K C -0.617 176.224 176.600 0.401 0.000 1.235 238 K CA -0.094 56.261 56.287 0.113 0.000 1.191 238 K CB -0.387 32.178 32.500 0.108 0.000 1.348 238 K HN 0.299 nan 8.250 nan 0.000 0.239 239 W N 0.472 121.804 121.300 0.054 0.000 0.996 239 W HA 0.016 4.678 4.660 0.005 0.000 0.266 239 W C -0.198 176.355 176.519 0.057 0.000 0.852 239 W CA -1.023 56.362 57.345 0.066 0.000 1.915 239 W CB -0.470 29.018 29.460 0.046 0.000 1.130 239 W HN -0.004 nan 8.180 nan 0.000 0.457 240 T N -1.236 113.465 114.554 0.245 0.000 2.901 240 T HA 0.411 4.763 4.350 0.004 0.000 0.301 240 T C 0.329 175.111 174.700 0.137 0.000 1.012 240 T CA -0.405 61.792 62.100 0.162 0.000 1.135 240 T CB 2.012 70.949 68.868 0.114 0.000 0.936 240 T HN -0.159 nan 8.240 nan 0.000 0.539 241 V N 3.982 123.970 119.914 0.123 0.000 2.585 241 V HA 0.084 4.206 4.120 0.004 0.000 0.296 241 V C 0.677 176.826 176.094 0.090 0.000 1.035 241 V CA -0.204 62.156 62.300 0.100 0.000 1.084 241 V CB 0.540 32.434 31.823 0.119 0.000 0.953 241 V HN 0.819 nan 8.190 nan 0.000 0.483 242 Q N 6.364 126.205 119.800 0.068 0.000 2.235 242 Q HA 0.403 4.745 4.340 0.004 0.000 0.250 242 Q C -2.186 173.857 176.000 0.072 0.000 0.909 242 Q CA -1.768 54.071 55.803 0.060 0.000 0.910 242 Q CB 1.576 30.335 28.738 0.035 0.000 1.223 242 Q HN 0.512 nan 8.270 nan 0.000 0.432 243 P HA 0.239 nan 4.420 nan 0.000 0.276 243 P C -0.335 176.961 177.300 -0.007 0.000 1.252 243 P CA -0.449 62.688 63.100 0.062 0.000 0.802 243 P CB 0.999 32.728 31.700 0.049 0.000 1.035 244 I N 1.816 122.361 120.570 -0.042 0.000 2.256 244 I HA 0.109 4.281 4.170 0.004 0.000 0.294 244 I C 0.383 176.391 176.117 -0.182 0.000 1.127 244 I CA -0.554 60.604 61.300 -0.237 0.000 1.247 244 I CB 0.130 37.833 38.000 -0.496 0.000 1.460 244 I HN 0.017 nan 8.210 nan 0.000 0.511 245 V N 7.311 127.145 119.914 -0.135 0.000 2.614 245 V HA 0.199 4.322 4.120 0.004 0.000 0.291 245 V C 0.655 176.701 176.094 -0.080 0.000 1.049 245 V CA -0.369 61.884 62.300 -0.077 0.000 1.038 245 V CB 1.468 33.264 31.823 -0.046 0.000 0.980 245 V HN 0.421 nan 8.190 nan 0.000 0.481 246 L N 6.876 128.087 121.223 -0.020 0.000 2.343 246 L HA 0.490 4.832 4.340 0.004 0.000 0.275 246 L C -1.743 175.174 176.870 0.079 0.000 1.056 246 L CA -1.740 53.120 54.840 0.033 0.000 0.804 246 L CB 1.487 43.593 42.059 0.078 0.000 1.203 246 L HN 0.493 nan 8.230 nan 0.000 0.440 247 P HA 0.101 nan 4.420 nan 0.000 0.270 247 P C -1.116 176.305 177.300 0.201 0.000 1.223 247 P CA -0.161 62.993 63.100 0.089 0.000 0.785 247 P CB 0.913 32.634 31.700 0.035 0.000 0.923 248 E N 0.925 121.149 120.200 0.040 0.000 2.275 248 E HA 0.375 4.727 4.350 0.004 0.000 0.270 248 E C -0.551 175.937 176.600 -0.188 0.000 0.882 248 E CA -0.870 55.600 56.400 0.117 0.000 0.758 248 E CB 1.895 31.660 29.700 0.107 0.000 1.195 248 E HN 0.326 nan 8.360 nan 0.000 0.419 249 K N 1.540 121.761 120.400 -0.297 0.000 2.444 249 K HA 0.320 4.642 4.320 0.004 0.000 0.252 249 K C -0.059 176.445 176.600 -0.161 0.000 0.993 249 K CA -0.736 55.228 56.287 -0.538 0.000 0.847 249 K CB 1.351 33.026 32.500 -1.374 0.000 1.340 249 K HN 0.354 nan 8.250 nan 0.000 0.446 250 D N 0.390 120.705 120.400 -0.141 0.000 2.162 250 D HA -0.040 4.602 4.640 0.004 0.000 0.205 250 D C 0.121 176.448 176.300 0.045 0.000 0.964 250 D CA 1.148 55.142 54.000 -0.011 0.000 0.847 250 D CB 0.391 41.175 40.800 -0.027 0.000 0.988 250 D HN 0.506 nan 8.370 nan 0.000 0.480 251 S N -0.551 115.123 115.700 -0.043 0.000 2.571 251 S HA 0.499 4.972 4.470 0.004 0.000 0.284 251 S C -1.181 173.399 174.600 -0.033 0.000 1.128 251 S CA -1.030 57.206 58.200 0.060 0.000 0.970 251 S CB 1.117 64.336 63.200 0.032 0.000 1.039 251 S HN 0.027 nan 8.310 nan 0.000 0.485 252 W N 2.051 123.349 121.300 -0.002 0.000 2.449 252 W HA 0.633 5.296 4.660 0.004 0.000 0.331 252 W C 0.849 177.368 176.519 -0.001 0.000 1.119 252 W CA -0.369 56.975 57.345 -0.002 0.000 1.240 252 W CB 1.453 30.913 29.460 -0.001 0.000 1.251 252 W HN 0.847 nan 8.180 nan 0.000 0.576 253 T N -2.414 112.260 114.554 0.199 0.000 2.937 253 T HA 0.371 4.724 4.350 0.004 0.000 0.283 253 T C 0.777 175.556 174.700 0.132 0.000 1.012 253 T CA -0.800 61.372 62.100 0.120 0.000 0.997 253 T CB 1.035 69.936 68.868 0.056 0.000 1.136 253 T HN 0.184 nan 8.240 nan 0.000 0.551 254 V N 1.367 121.331 119.914 0.083 0.000 2.252 254 V HA -0.233 3.889 4.120 0.004 0.000 0.249 254 V C 2.803 178.943 176.094 0.077 0.000 1.056 254 V CA 2.436 64.777 62.300 0.069 0.000 1.022 254 V CB -1.192 30.658 31.823 0.044 0.000 0.641 254 V HN 1.000 nan 8.190 nan 0.000 0.445 255 N N -0.231 118.509 118.700 0.065 0.000 2.013 255 N HA -0.252 4.491 4.740 0.004 0.000 0.195 255 N C 1.645 177.210 175.510 0.093 0.000 1.051 255 N CA 1.844 54.930 53.050 0.061 0.000 0.851 255 N CB -0.168 38.342 38.487 0.038 0.000 1.044 255 N HN 0.454 nan 8.380 nan 0.000 0.422 256 D N 0.924 121.392 120.400 0.114 0.000 2.192 256 D HA -0.211 4.432 4.640 0.004 0.000 0.189 256 D C 2.059 178.527 176.300 0.279 0.000 1.007 256 D CA 1.073 55.183 54.000 0.183 0.000 0.859 256 D CB -0.421 40.507 40.800 0.213 0.000 0.936 256 D HN 0.353 nan 8.370 nan 0.000 0.447 257 I N 0.991 121.722 120.570 0.267 0.000 2.113 257 I HA -0.241 3.931 4.170 0.004 0.000 0.238 257 I C 2.513 178.691 176.117 0.101 0.000 1.070 257 I CA 1.182 62.580 61.300 0.162 0.000 1.332 257 I CB -1.417 36.633 38.000 0.084 0.000 1.044 257 I HN 0.157 nan 8.210 nan 0.000 0.402 258 Q N 0.708 120.558 119.800 0.083 0.000 2.096 258 Q HA -0.266 4.077 4.340 0.004 0.000 0.208 258 Q C 2.270 178.311 176.000 0.069 0.000 0.993 258 Q CA 2.016 57.854 55.803 0.060 0.000 0.862 258 Q CB -0.209 28.558 28.738 0.049 0.000 0.915 258 Q HN 0.529 nan 8.270 nan 0.000 0.416 259 K N 0.189 120.640 120.400 0.085 0.000 1.985 259 K HA -0.175 4.148 4.320 0.004 0.000 0.210 259 K C 2.080 178.746 176.600 0.109 0.000 1.047 259 K CA 1.135 57.474 56.287 0.085 0.000 0.932 259 K CB -0.355 32.193 32.500 0.081 0.000 0.716 259 K HN 0.054 nan 8.250 nan 0.000 0.439 260 L N 1.374 122.684 121.223 0.144 0.000 2.013 260 L HA -0.208 4.135 4.340 0.004 0.000 0.212 260 L C 2.107 179.041 176.870 0.107 0.000 1.073 260 L CA 1.549 56.481 54.840 0.152 0.000 0.753 260 L CB -0.464 41.703 42.059 0.180 0.000 0.890 260 L HN -0.024 nan 8.230 nan 0.000 0.432 261 V N -0.116 119.839 119.914 0.069 0.000 2.255 261 V HA -0.258 3.864 4.120 0.004 0.000 0.247 261 V C 2.621 178.751 176.094 0.060 0.000 1.051 261 V CA 1.914 64.239 62.300 0.042 0.000 1.018 261 V CB -1.575 30.261 31.823 0.022 0.000 0.641 261 V HN 0.642 nan 8.190 nan 0.000 0.445 262 G N -0.444 108.397 108.800 0.069 0.000 2.513 262 G HA2 -0.329 3.633 3.960 0.004 0.000 0.219 262 G HA3 -0.329 3.633 3.960 0.004 0.000 0.219 262 G C 1.664 176.633 174.900 0.116 0.000 1.160 262 G CA 1.355 46.501 45.100 0.076 0.000 0.767 262 G HN 0.481 nan 8.290 nan 0.000 0.571 263 K N -0.200 120.288 120.400 0.147 0.000 2.002 263 K HA 0.058 4.381 4.320 0.004 0.000 0.209 263 K C 2.584 179.314 176.600 0.217 0.000 1.048 263 K CA 1.002 57.434 56.287 0.242 0.000 0.930 263 K CB -0.383 32.318 32.500 0.335 0.000 0.714 263 K HN 0.263 nan 8.250 nan 0.000 0.438 264 L N 1.015 122.341 121.223 0.172 0.000 1.990 264 L HA -0.299 4.043 4.340 0.004 0.000 0.213 264 L C 2.350 179.202 176.870 -0.029 0.000 1.072 264 L CA 1.655 56.538 54.840 0.071 0.000 0.755 264 L CB -0.692 41.400 42.059 0.055 0.000 0.889 264 L HN 0.310 nan 8.230 nan 0.000 0.432 265 N N -0.689 118.013 118.700 0.003 0.000 2.060 265 N HA -0.296 4.446 4.740 0.004 0.000 0.195 265 N C 1.640 177.102 175.510 -0.081 0.000 1.028 265 N CA 1.954 54.981 53.050 -0.038 0.000 0.861 265 N CB -0.349 38.138 38.487 -0.000 0.000 1.029 265 N HN 0.392 nan 8.380 nan 0.000 0.428 266 W N 1.106 122.286 121.300 -0.200 0.000 2.352 266 W HA -0.048 4.615 4.660 0.005 0.000 0.322 266 W C 2.324 178.580 176.519 -0.438 0.000 1.208 266 W CA 2.338 59.528 57.345 -0.258 0.000 1.286 266 W CB -0.947 28.397 29.460 -0.194 0.000 1.167 266 W HN 0.139 nan 8.180 nan 0.000 0.469 267 A N 0.328 122.911 122.820 -0.394 0.000 2.159 267 A HA -0.302 4.021 4.320 0.004 0.000 0.222 267 A C 1.923 179.105 177.584 -0.670 0.000 1.163 267 A CA 2.426 53.898 52.037 -0.941 0.000 0.664 267 A CB -1.585 16.621 19.000 -1.323 0.000 0.803 267 A HN 0.502 nan 8.150 nan 0.000 0.470 268 S N -1.010 114.390 115.700 -0.500 0.000 2.603 268 S HA -0.066 4.407 4.470 0.004 0.000 0.229 268 S C 1.350 175.649 174.600 -0.501 0.000 0.972 268 S CA 0.848 58.829 58.200 -0.364 0.000 0.935 268 S CB -0.304 62.739 63.200 -0.261 0.000 0.769 268 S HN 0.734 nan 8.310 nan 0.000 0.536 269 Q N -0.084 119.215 119.800 -0.834 0.000 2.425 269 Q HA 0.327 4.669 4.340 0.004 0.000 0.204 269 Q C 1.439 176.900 176.000 -0.899 0.000 0.933 269 Q CA 0.547 55.735 55.803 -1.026 0.000 0.939 269 Q CB -0.043 27.635 28.738 -1.766 0.000 1.044 269 Q HN 0.643 nan 8.270 nan 0.000 0.513 270 I N -1.472 118.687 120.570 -0.685 0.000 2.899 270 I HA -0.017 4.155 4.170 0.004 0.000 0.257 270 I C -0.151 175.669 176.117 -0.496 0.000 1.115 270 I CA 0.285 61.272 61.300 -0.521 0.000 1.451 270 I CB 0.608 38.339 38.000 -0.449 0.000 1.251 270 I HN 0.005 nan 8.210 nan 0.000 0.456 271 Y N 1.082 121.232 120.300 -0.251 0.000 2.356 271 Y HA 0.317 4.870 4.550 0.004 0.000 0.334 271 Y C -2.031 173.747 175.900 -0.203 0.000 0.958 271 Y CA -2.149 55.841 58.100 -0.183 0.000 1.196 271 Y CB 0.569 38.955 38.460 -0.123 0.000 1.137 271 Y HN -0.079 nan 8.280 nan 0.000 0.485 272 P HA -0.022 nan 4.420 nan 0.000 0.241 272 P C 1.557 178.823 177.300 -0.058 0.000 1.191 272 P CA 0.821 63.863 63.100 -0.097 0.000 0.771 272 P CB 0.481 32.114 31.700 -0.111 0.000 0.929 273 G N 0.129 108.919 108.800 -0.017 0.000 2.448 273 G HA2 -0.135 3.827 3.960 0.004 0.000 0.219 273 G HA3 -0.135 3.827 3.960 0.004 0.000 0.219 273 G C 0.667 175.541 174.900 -0.043 0.000 1.127 273 G CA 0.047 45.132 45.100 -0.026 0.000 0.766 273 G HN 0.245 nan 8.290 nan 0.000 0.552 274 I N 0.396 120.937 120.570 -0.049 0.000 2.752 274 I HA 0.172 4.345 4.170 0.004 0.000 0.287 274 I C 0.204 176.281 176.117 -0.067 0.000 1.188 274 I CA 0.511 61.772 61.300 -0.065 0.000 1.427 274 I CB 0.836 38.792 38.000 -0.073 0.000 1.365 274 I HN -0.040 nan 8.210 nan 0.000 0.585 275 K N 3.920 124.284 120.400 -0.060 0.000 2.426 275 K HA 0.513 4.836 4.320 0.004 0.000 0.251 275 K C -0.335 176.232 176.600 -0.055 0.000 0.941 275 K CA -0.565 55.687 56.287 -0.058 0.000 0.808 275 K CB 2.838 35.307 32.500 -0.052 0.000 1.265 275 K HN 0.295 nan 8.250 nan 0.000 0.432 276 V N 2.999 122.881 119.914 -0.053 0.000 3.337 276 V HA 0.115 4.238 4.120 0.004 0.000 0.307 276 V C 1.174 177.240 176.094 -0.046 0.000 1.505 276 V CA 0.218 62.489 62.300 -0.049 0.000 1.072 276 V CB 0.084 31.883 31.823 -0.040 0.000 0.929 276 V HN 0.675 nan 8.190 nan 0.000 0.455 277 R N -0.322 120.151 120.500 -0.045 0.000 2.070 277 R HA -0.142 4.201 4.340 0.004 0.000 0.233 277 R C 2.241 178.515 176.300 -0.043 0.000 1.137 277 R CA 1.900 57.976 56.100 -0.040 0.000 0.945 277 R CB -0.129 30.148 30.300 -0.038 0.000 0.845 277 R HN 0.404 nan 8.270 nan 0.000 0.430 278 Q N 0.650 120.420 119.800 -0.049 0.000 2.077 278 Q HA -0.187 4.156 4.340 0.004 0.000 0.206 278 Q C 2.249 178.212 176.000 -0.061 0.000 0.989 278 Q CA 1.612 57.383 55.803 -0.054 0.000 0.853 278 Q CB -0.383 28.318 28.738 -0.061 0.000 0.907 278 Q HN 0.383 nan 8.270 nan 0.000 0.418 279 L N -0.837 120.343 121.223 -0.073 0.000 2.027 279 L HA -0.188 4.155 4.340 0.004 0.000 0.206 279 L C 2.698 179.535 176.870 -0.054 0.000 1.074 279 L CA 0.911 55.702 54.840 -0.083 0.000 0.745 279 L CB -0.600 41.400 42.059 -0.098 0.000 0.898 279 L HN 0.208 nan 8.230 nan 0.000 0.433 280 C N -0.139 119.136 119.300 -0.041 0.000 2.410 280 C HA -0.169 4.293 4.460 0.004 0.000 0.281 280 C C 2.854 177.829 174.990 -0.023 0.000 1.318 280 C CA 0.784 59.786 59.018 -0.026 0.000 1.776 280 C CB -0.685 27.041 27.740 -0.023 0.000 1.942 280 C HN 0.392 nan 8.230 nan 0.000 0.508 281 K N 0.703 121.085 120.400 -0.029 0.000 2.002 281 K HA -0.095 4.227 4.320 0.004 0.000 0.209 281 K C 1.690 178.278 176.600 -0.021 0.000 1.048 281 K CA 1.368 57.641 56.287 -0.025 0.000 0.930 281 K CB -0.282 32.200 32.500 -0.028 0.000 0.714 281 K HN 0.464 nan 8.250 nan 0.000 0.438 282 L N 0.325 121.532 121.223 -0.026 0.000 2.261 282 L HA -0.157 4.185 4.340 0.004 0.000 0.216 282 L C 1.399 178.265 176.870 -0.008 0.000 1.114 282 L CA 0.374 55.203 54.840 -0.019 0.000 0.777 282 L CB -0.394 41.647 42.059 -0.030 0.000 0.910 282 L HN 0.117 nan 8.230 nan 0.000 0.440 283 L N -0.186 121.032 121.223 -0.008 0.000 2.653 283 L HA 0.164 4.507 4.340 0.004 0.000 0.232 283 L C 0.817 177.688 176.870 0.001 0.000 1.169 283 L CA 0.582 55.423 54.840 0.001 0.000 0.951 283 L CB -0.558 41.502 42.059 0.002 0.000 1.181 283 L HN 0.054 nan 8.230 nan 0.000 0.460 284 R N -0.209 120.290 120.500 -0.003 0.000 2.265 284 R HA 0.616 4.958 4.340 0.004 0.000 0.319 284 R C -0.275 176.025 176.300 0.000 0.000 1.006 284 R CA 0.171 56.270 56.100 -0.002 0.000 0.880 284 R CB 1.028 31.324 30.300 -0.005 0.000 1.077 284 R HN 0.183 nan 8.270 nan 0.000 0.454 285 G N 1.362 110.164 108.800 0.002 0.000 2.931 285 G HA2 -0.168 3.795 3.960 0.004 0.000 0.675 285 G HA3 -0.168 3.795 3.960 0.004 0.000 0.675 285 G C -0.299 174.605 174.900 0.006 0.000 1.339 285 G CA -0.579 44.523 45.100 0.003 0.000 0.866 285 G HN 0.547 nan 8.290 nan 0.000 0.616 286 T N -0.300 114.257 114.554 0.006 0.000 4.280 286 T HA 0.451 4.804 4.350 0.004 0.000 0.245 286 T C 0.641 175.346 174.700 0.008 0.000 1.100 286 T CA 0.131 62.235 62.100 0.007 0.000 1.137 286 T CB -0.385 68.486 68.868 0.006 0.000 1.296 286 T HN 0.742 nan 8.240 nan 0.000 0.998 287 K N 1.031 121.438 120.400 0.011 0.000 2.123 287 K HA 0.745 5.068 4.320 0.004 0.000 0.248 287 K C 0.092 176.701 176.600 0.014 0.000 0.969 287 K CA -1.147 55.147 56.287 0.012 0.000 0.882 287 K CB 1.305 33.814 32.500 0.014 0.000 1.080 287 K HN 0.289 nan 8.250 nan 0.000 0.441 288 A N 1.896 124.724 122.820 0.014 0.000 2.498 288 A HA 0.038 4.361 4.320 0.004 0.000 0.239 288 A C 1.063 178.658 177.584 0.018 0.000 1.068 288 A CA -0.465 51.580 52.037 0.014 0.000 0.766 288 A CB -0.092 18.915 19.000 0.011 0.000 1.003 288 A HN 0.674 nan 8.150 nan 0.000 0.497 289 L N 2.550 123.784 121.223 0.018 0.000 2.042 289 L HA -0.164 4.178 4.340 0.004 0.000 0.210 289 L C 2.945 179.830 176.870 0.024 0.000 1.076 289 L CA 2.848 57.702 54.840 0.022 0.000 0.749 289 L CB -1.320 40.750 42.059 0.018 0.000 0.893 289 L HN 0.958 nan 8.230 nan 0.000 0.432 290 T N -3.173 111.391 114.554 0.016 0.000 3.035 290 T HA -0.108 4.244 4.350 0.004 0.000 0.268 290 T C 0.907 175.617 174.700 0.017 0.000 1.109 290 T CA 0.045 62.152 62.100 0.013 0.000 1.119 290 T CB -0.478 68.394 68.868 0.006 0.000 0.900 290 T HN 0.337 nan 8.240 nan 0.000 0.503 291 E N 1.455 121.668 120.200 0.021 0.000 2.481 291 E HA 0.197 4.550 4.350 0.004 0.000 0.263 291 E C -0.742 175.879 176.600 0.036 0.000 0.992 291 E CA -0.319 56.095 56.400 0.024 0.000 0.938 291 E CB 0.549 30.262 29.700 0.023 0.000 0.933 291 E HN 0.194 nan 8.360 nan 0.000 0.453 292 V N 6.107 126.043 119.914 0.037 0.000 2.481 292 V HA 0.342 4.464 4.120 0.004 0.000 0.286 292 V C 0.312 176.442 176.094 0.061 0.000 1.042 292 V CA -0.466 61.866 62.300 0.054 0.000 0.928 292 V CB 0.941 32.790 31.823 0.044 0.000 0.986 292 V HN 0.601 nan 8.190 nan 0.000 0.462 293 I N 6.422 127.045 120.570 0.089 0.000 2.465 293 I HA 0.452 4.625 4.170 0.004 0.000 0.291 293 I C -2.377 173.792 176.117 0.087 0.000 1.014 293 I CA -1.873 59.471 61.300 0.073 0.000 1.093 293 I CB 2.797 40.833 38.000 0.060 0.000 1.267 293 I HN 0.467 nan 8.210 nan 0.000 0.431 294 P HA 0.336 nan 4.420 nan 0.000 0.286 294 P C -1.030 176.277 177.300 0.012 0.000 1.261 294 P CA -0.613 62.517 63.100 0.051 0.000 0.821 294 P CB 1.538 33.260 31.700 0.037 0.000 1.013 295 L N 2.612 123.828 121.223 -0.012 0.000 2.349 295 L HA 0.243 4.586 4.340 0.004 0.000 0.275 295 L C 1.263 178.104 176.870 -0.049 0.000 1.115 295 L CA 0.463 55.262 54.840 -0.068 0.000 0.820 295 L CB 0.206 42.182 42.059 -0.138 0.000 1.135 295 L HN 0.455 nan 8.230 nan 0.000 0.445 296 T N -1.127 113.395 114.554 -0.054 0.000 2.884 296 T HA 0.114 4.467 4.350 0.004 0.000 0.298 296 T C 1.043 175.715 174.700 -0.047 0.000 0.998 296 T CA -0.619 61.457 62.100 -0.041 0.000 1.124 296 T CB 0.867 69.713 68.868 -0.037 0.000 0.931 296 T HN 0.623 nan 8.240 nan 0.000 0.531 297 E N 1.453 121.633 120.200 -0.034 0.000 2.208 297 E HA -0.246 4.106 4.350 0.004 0.000 0.202 297 E C 1.659 178.234 176.600 -0.041 0.000 1.014 297 E CA 1.837 58.218 56.400 -0.033 0.000 0.819 297 E CB -0.225 29.462 29.700 -0.023 0.000 0.735 297 E HN 0.843 nan 8.360 nan 0.000 0.469 298 E N -0.239 119.936 120.200 -0.041 0.000 2.031 298 E HA -0.124 4.229 4.350 0.004 0.000 0.193 298 E C 1.955 178.520 176.600 -0.059 0.000 0.994 298 E CA 1.415 57.789 56.400 -0.044 0.000 0.800 298 E CB -0.584 29.093 29.700 -0.039 0.000 0.752 298 E HN 0.384 nan 8.360 nan 0.000 0.447 299 A N 1.369 124.145 122.820 -0.073 0.000 1.877 299 A HA -0.242 4.080 4.320 0.004 0.000 0.216 299 A C 2.021 179.534 177.584 -0.118 0.000 1.186 299 A CA 1.599 53.575 52.037 -0.101 0.000 0.620 299 A CB -0.534 18.392 19.000 -0.123 0.000 0.822 299 A HN 0.150 nan 8.150 nan 0.000 0.443 300 E N -0.607 119.526 120.200 -0.112 0.000 2.114 300 E HA -0.261 4.091 4.350 0.004 0.000 0.199 300 E C 1.969 178.521 176.600 -0.080 0.000 1.008 300 E CA 1.641 57.978 56.400 -0.105 0.000 0.810 300 E CB -0.454 29.203 29.700 -0.071 0.000 0.739 300 E HN 0.567 nan 8.360 nan 0.000 0.456 301 L N 1.389 122.575 121.223 -0.063 0.000 1.973 301 L HA -0.146 4.196 4.340 0.004 0.000 0.208 301 L C 2.337 179.172 176.870 -0.058 0.000 1.073 301 L CA 2.017 56.827 54.840 -0.050 0.000 0.746 301 L CB -0.677 41.358 42.059 -0.040 0.000 0.891 301 L HN 0.048 nan 8.230 nan 0.000 0.433 302 E N -0.356 119.806 120.200 -0.064 0.000 2.113 302 E HA -0.335 4.017 4.350 0.004 0.000 0.210 302 E C 2.266 178.821 176.600 -0.074 0.000 1.040 302 E CA 2.543 58.903 56.400 -0.067 0.000 0.847 302 E CB -0.481 29.175 29.700 -0.074 0.000 0.755 302 E HN 0.599 nan 8.360 nan 0.000 0.459 303 L N 0.052 121.217 121.223 -0.097 0.000 1.955 303 L HA -0.244 4.098 4.340 0.004 0.000 0.213 303 L C 2.578 179.407 176.870 -0.069 0.000 1.072 303 L CA 1.724 56.501 54.840 -0.104 0.000 0.755 303 L CB -0.521 41.438 42.059 -0.167 0.000 0.888 303 L HN 0.261 nan 8.230 nan 0.000 0.432 304 A N -0.429 122.354 122.820 -0.060 0.000 1.940 304 A HA -0.378 3.945 4.320 0.004 0.000 0.221 304 A C 2.126 179.688 177.584 -0.037 0.000 1.190 304 A CA 2.451 54.465 52.037 -0.038 0.000 0.647 304 A CB -0.894 18.087 19.000 -0.031 0.000 0.821 304 A HN 0.678 nan 8.150 nan 0.000 0.457 305 E N -0.344 119.830 120.200 -0.043 0.000 2.077 305 E HA -0.210 4.142 4.350 0.004 0.000 0.193 305 E C 1.791 178.359 176.600 -0.053 0.000 0.989 305 E CA 1.389 57.764 56.400 -0.042 0.000 0.800 305 E CB -0.112 29.563 29.700 -0.042 0.000 0.746 305 E HN 0.656 nan 8.360 nan 0.000 0.452 306 N N 0.553 119.218 118.700 -0.059 0.000 2.142 306 N HA -0.114 4.628 4.740 0.004 0.000 0.186 306 N C 1.741 177.205 175.510 -0.077 0.000 1.023 306 N CA 0.944 53.951 53.050 -0.071 0.000 0.852 306 N CB -0.309 38.146 38.487 -0.054 0.000 0.998 306 N HN 0.175 nan 8.380 nan 0.000 0.424 307 R N 0.964 121.435 120.500 -0.049 0.000 2.139 307 R HA -0.090 4.252 4.340 0.004 0.000 0.243 307 R C 1.795 178.064 176.300 -0.052 0.000 1.145 307 R CA 0.936 57.013 56.100 -0.038 0.000 0.976 307 R CB -0.016 30.274 30.300 -0.016 0.000 0.866 307 R HN 0.284 nan 8.270 nan 0.000 0.449 308 E N 0.789 120.958 120.200 -0.051 0.000 2.015 308 E HA -0.137 4.216 4.350 0.004 0.000 0.191 308 E C 2.102 178.658 176.600 -0.074 0.000 0.991 308 E CA 1.100 57.474 56.400 -0.043 0.000 0.802 308 E CB -0.217 29.466 29.700 -0.029 0.000 0.759 308 E HN 0.316 nan 8.360 nan 0.000 0.447 309 I N 1.333 121.833 120.570 -0.116 0.000 2.236 309 I HA -0.298 3.874 4.170 0.004 0.000 0.249 309 I C 2.317 178.209 176.117 -0.375 0.000 1.102 309 I CA 1.038 62.221 61.300 -0.196 0.000 1.365 309 I CB -0.334 37.531 38.000 -0.226 0.000 1.051 309 I HN 0.056 nan 8.210 nan 0.000 0.420 310 L N 0.306 121.315 121.223 -0.357 0.000 2.552 310 L HA -0.092 4.250 4.340 0.004 0.000 0.227 310 L C 2.150 178.957 176.870 -0.105 0.000 1.146 310 L CA 0.722 55.357 54.840 -0.342 0.000 0.858 310 L CB -0.534 41.425 42.059 -0.167 0.000 0.969 310 L HN 0.233 nan 8.230 nan 0.000 0.451 311 K N 0.417 120.784 120.400 -0.055 0.000 2.515 311 K HA -0.005 4.318 4.320 0.004 0.000 0.196 311 K C -0.080 176.561 176.600 0.068 0.000 1.038 311 K CA 0.682 56.976 56.287 0.012 0.000 0.967 311 K CB 0.226 32.735 32.500 0.015 0.000 0.780 311 K HN 0.405 nan 8.250 nan 0.000 0.483 312 E N 0.123 120.388 120.200 0.108 0.000 2.343 312 E HA 0.208 4.560 4.350 0.004 0.000 0.278 312 E C -2.743 174.045 176.600 0.314 0.000 0.910 312 E CA -2.212 54.302 56.400 0.190 0.000 0.757 312 E CB 2.150 31.967 29.700 0.195 0.000 1.218 312 E HN -0.103 nan 8.360 nan 0.000 0.435 313 P HA -0.073 nan 4.420 nan 0.000 0.264 313 P C 0.194 177.618 177.300 0.206 0.000 1.183 313 P CA -0.016 63.244 63.100 0.267 0.000 0.763 313 P CB 0.568 32.390 31.700 0.203 0.000 0.807 314 V N 4.932 124.831 119.914 -0.025 0.000 2.953 314 V HA -0.108 4.014 4.120 0.004 0.000 0.304 314 V C 0.608 176.731 176.094 0.050 0.000 1.138 314 V CA 0.472 62.655 62.300 -0.195 0.000 1.266 314 V CB -0.462 31.084 31.823 -0.461 0.000 0.923 314 V HN 0.548 nan 8.190 nan 0.000 0.505 315 H N 3.839 122.905 119.070 -0.007 0.000 2.509 315 H HA 0.539 5.098 4.556 0.004 0.000 0.359 315 H C 1.255 176.572 175.328 -0.018 0.000 1.253 315 H CA -0.435 55.622 56.048 0.015 0.000 1.373 315 H CB 0.991 30.772 29.762 0.032 0.000 1.555 315 H HN 1.097 nan 8.280 nan 0.000 0.586 316 G N 0.135 109.020 108.800 0.142 0.000 2.159 316 G HA2 -0.293 3.670 3.960 0.004 0.000 0.256 316 G HA3 -0.293 3.670 3.960 0.004 0.000 0.256 316 G C 0.160 174.997 174.900 -0.106 0.000 0.977 316 G CA 0.346 45.464 45.100 0.030 0.000 0.652 316 G HN 0.671 nan 8.290 nan 0.000 0.531 317 V N -0.536 119.369 119.914 -0.015 0.000 2.320 317 V HA 0.753 4.876 4.120 0.004 0.000 0.265 317 V C -0.067 176.084 176.094 0.095 0.000 1.048 317 V CA -1.091 61.183 62.300 -0.043 0.000 0.865 317 V CB -0.427 31.415 31.823 0.031 0.000 1.043 317 V HN 0.855 nan 8.190 nan 0.000 0.474 318 Y N 2.648 123.009 120.300 0.102 0.000 2.376 318 Y HA 0.671 5.224 4.550 0.004 0.000 0.340 318 Y C -0.259 175.734 175.900 0.156 0.000 0.965 318 Y CA -1.919 56.262 58.100 0.134 0.000 1.078 318 Y CB 1.003 39.520 38.460 0.094 0.000 1.193 318 Y HN 0.654 nan 8.280 nan 0.000 0.452 319 Y N 3.424 123.908 120.300 0.307 0.000 2.702 319 Y HA 0.031 4.584 4.550 0.004 0.000 0.336 319 Y C -0.156 175.857 175.900 0.188 0.000 1.235 319 Y CA 0.473 58.687 58.100 0.189 0.000 1.492 319 Y CB 0.646 39.279 38.460 0.289 0.000 1.308 319 Y HN 0.809 nan 8.280 nan 0.000 0.589 320 D N 7.991 128.041 120.400 -0.583 0.000 2.446 320 D HA 0.255 4.898 4.640 0.004 0.000 0.251 320 D C -2.160 173.602 176.300 -0.897 0.000 1.137 320 D CA -2.247 51.459 54.000 -0.491 0.000 0.890 320 D CB 1.796 42.488 40.800 -0.180 0.000 1.071 320 D HN 0.340 nan 8.370 nan 0.000 0.528 321 P HA -0.184 nan 4.420 nan 0.000 0.217 321 P C 1.332 178.474 177.300 -0.263 0.000 1.151 321 P CA 1.243 64.034 63.100 -0.516 0.000 0.849 321 P CB 0.203 31.833 31.700 -0.118 0.000 0.787 322 S N -2.437 113.139 115.700 -0.206 0.000 2.603 322 S HA 0.003 4.475 4.470 0.004 0.000 0.229 322 S C 0.738 175.267 174.600 -0.120 0.000 0.972 322 S CA 0.433 58.560 58.200 -0.120 0.000 0.935 322 S CB -0.622 62.527 63.200 -0.085 0.000 0.769 322 S HN 0.083 nan 8.310 nan 0.000 0.536 323 K N 1.256 121.552 120.400 -0.173 0.000 2.267 323 K HA 0.372 4.695 4.320 0.004 0.000 0.246 323 K C -1.228 175.285 176.600 -0.144 0.000 0.954 323 K CA -0.848 55.356 56.287 -0.139 0.000 0.824 323 K CB 0.943 33.364 32.500 -0.131 0.000 1.167 323 K HN 0.138 nan 8.250 nan 0.000 0.431 324 D N 1.657 121.985 120.400 -0.119 0.000 2.414 324 D HA 0.027 4.670 4.640 0.004 0.000 0.242 324 D C -0.379 175.808 176.300 -0.187 0.000 1.129 324 D CA -0.047 53.874 54.000 -0.131 0.000 0.885 324 D CB 0.819 41.547 40.800 -0.119 0.000 1.198 324 D HN 0.080 nan 8.370 nan 0.000 0.437 325 L N 3.434 124.526 121.223 -0.218 0.000 2.265 325 L HA 0.332 4.675 4.340 0.004 0.000 0.288 325 L C -0.358 176.265 176.870 -0.412 0.000 1.058 325 L CA -0.170 54.467 54.840 -0.338 0.000 0.809 325 L CB 0.558 42.390 42.059 -0.378 0.000 1.179 325 L HN 0.245 nan 8.230 nan 0.000 0.429 326 I N 4.291 124.518 120.570 -0.572 0.000 2.460 326 I HA 0.618 4.791 4.170 0.004 0.000 0.298 326 I C -0.110 175.528 176.117 -0.798 0.000 0.989 326 I CA -0.756 60.121 61.300 -0.705 0.000 1.173 326 I CB 1.837 39.302 38.000 -0.892 0.000 1.338 326 I HN 0.688 nan 8.210 nan 0.000 0.456 327 A N 5.911 128.312 122.820 -0.698 0.000 2.311 327 A HA 0.570 4.893 4.320 0.004 0.000 0.306 327 A C -0.602 176.714 177.584 -0.447 0.000 1.189 327 A CA -0.563 51.073 52.037 -0.669 0.000 0.791 327 A CB 0.778 19.081 19.000 -1.163 0.000 1.172 327 A HN 0.750 nan 8.150 nan 0.000 0.481 328 E N 1.510 121.603 120.200 -0.178 0.000 2.212 328 E HA 0.677 5.029 4.350 0.004 0.000 0.270 328 E C -1.079 175.546 176.600 0.041 0.000 0.956 328 E CA -0.515 55.871 56.400 -0.024 0.000 0.825 328 E CB 2.103 31.861 29.700 0.097 0.000 1.167 328 E HN 0.630 nan 8.360 nan 0.000 0.400 329 I N 1.926 122.553 120.570 0.095 0.000 2.619 329 I HA 0.198 4.370 4.170 0.004 0.000 0.292 329 I C -1.103 175.147 176.117 0.222 0.000 1.100 329 I CA -0.888 60.528 61.300 0.192 0.000 1.043 329 I CB 2.081 40.200 38.000 0.198 0.000 1.239 329 I HN 0.307 nan 8.210 nan 0.000 0.420 330 Q N 4.532 124.487 119.800 0.258 0.000 2.340 330 Q HA 0.402 4.745 4.340 0.004 0.000 0.268 330 Q C -0.680 175.458 176.000 0.230 0.000 1.031 330 Q CA -0.760 55.167 55.803 0.207 0.000 0.804 330 Q CB 2.408 31.231 28.738 0.143 0.000 1.286 330 Q HN 0.361 nan 8.270 nan 0.000 0.448 331 K N 1.640 122.089 120.400 0.082 0.000 2.298 331 K HA 0.105 4.427 4.320 0.004 0.000 0.280 331 K C -0.085 176.330 176.600 -0.308 0.000 1.032 331 K CA 0.039 56.095 56.287 -0.385 0.000 0.958 331 K CB 0.670 32.864 32.500 -0.509 0.000 0.978 331 K HN 0.534 nan 8.250 nan 0.000 0.472 332 Q N 2.193 121.740 119.800 -0.421 0.000 2.189 332 Q HA 0.157 4.499 4.340 0.004 0.000 0.223 332 Q C 0.275 176.123 176.000 -0.254 0.000 0.828 332 Q CA 0.394 56.058 55.803 -0.231 0.000 0.967 332 Q CB 1.200 29.864 28.738 -0.123 0.000 1.139 332 Q HN 1.035 nan 8.270 nan 0.000 0.497 333 G N 1.634 110.207 108.800 -0.379 0.000 2.846 333 G HA2 -0.287 3.675 3.960 0.004 0.000 0.660 333 G HA3 -0.287 3.675 3.960 0.004 0.000 0.660 333 G C -0.085 174.692 174.900 -0.205 0.000 1.464 333 G CA 0.080 45.022 45.100 -0.264 0.000 0.891 333 G HN 0.184 nan 8.290 nan 0.000 0.552 334 Q N -1.798 117.920 119.800 -0.136 0.000 2.362 334 Q HA -0.125 4.218 4.340 0.004 0.000 0.220 334 Q C 2.310 178.265 176.000 -0.076 0.000 0.713 334 Q CA 3.493 59.245 55.803 -0.085 0.000 1.345 334 Q CB -1.617 27.078 28.738 -0.071 0.000 1.570 334 Q HN 2.883 nan 8.270 nan 0.000 0.701 335 G N -2.072 106.663 108.800 -0.109 0.000 2.176 335 G HA2 -0.287 3.675 3.960 0.004 0.000 0.232 335 G HA3 -0.287 3.675 3.960 0.004 0.000 0.232 335 G C -0.083 174.808 174.900 -0.016 0.000 0.986 335 G CA 0.211 45.299 45.100 -0.021 0.000 0.643 335 G HN 0.277 nan 8.290 nan 0.000 0.522 336 Q N -0.886 118.820 119.800 -0.158 0.000 2.227 336 Q HA 0.743 5.086 4.340 0.004 0.000 0.245 336 Q C -0.526 175.328 176.000 -0.243 0.000 0.926 336 Q CA 0.013 55.776 55.803 -0.068 0.000 0.895 336 Q CB 0.829 29.536 28.738 -0.053 0.000 1.230 336 Q HN 0.451 nan 8.270 nan 0.000 0.450 337 W N -0.520 120.849 121.300 0.115 0.000 3.372 337 W HA 0.512 5.175 4.660 0.004 0.000 0.315 337 W C -0.787 175.851 176.519 0.198 0.000 1.223 337 W CA -0.759 56.691 57.345 0.176 0.000 1.202 337 W CB 1.152 30.779 29.460 0.278 0.000 1.367 337 W HN 0.586 nan 8.180 nan 0.000 0.531 338 T N -0.496 114.285 114.554 0.378 0.000 2.924 338 T HA 0.872 5.225 4.350 0.004 0.000 0.291 338 T C -1.176 173.661 174.700 0.228 0.000 1.045 338 T CA -0.697 61.535 62.100 0.219 0.000 1.015 338 T CB 2.144 71.069 68.868 0.095 0.000 1.103 338 T HN 0.603 nan 8.240 nan 0.000 0.496 339 Y N -0.849 119.439 120.300 -0.020 0.000 2.655 339 Y HA 0.809 5.362 4.550 0.004 0.000 0.336 339 Y C -1.783 174.011 175.900 -0.177 0.000 1.154 339 Y CA -1.456 56.593 58.100 -0.085 0.000 1.055 339 Y CB 1.408 39.837 38.460 -0.052 0.000 1.295 339 Y HN 0.662 nan 8.280 nan 0.000 0.465 340 Q N 1.709 121.473 119.800 -0.061 0.000 2.281 340 Q HA 0.554 4.897 4.340 0.004 0.000 0.263 340 Q C -1.919 174.120 176.000 0.064 0.000 0.989 340 Q CA -0.449 55.306 55.803 -0.080 0.000 0.852 340 Q CB 2.838 31.487 28.738 -0.147 0.000 1.337 340 Q HN 0.683 nan 8.270 nan 0.000 0.418 341 I N 3.429 124.029 120.570 0.051 0.000 2.392 341 I HA 0.616 4.789 4.170 0.004 0.000 0.295 341 I C -0.775 175.311 176.117 -0.051 0.000 0.985 341 I CA -0.535 60.691 61.300 -0.123 0.000 1.221 341 I CB 0.600 38.519 38.000 -0.134 0.000 1.366 341 I HN 0.610 nan 8.210 nan 0.000 0.467 342 Y N 2.550 122.733 120.300 -0.195 0.000 2.713 342 Y HA 0.496 5.048 4.550 0.004 0.000 0.335 342 Y C -0.349 175.444 175.900 -0.177 0.000 1.222 342 Y CA -0.962 57.043 58.100 -0.159 0.000 1.061 342 Y CB 0.879 39.267 38.460 -0.120 0.000 1.314 342 Y HN 0.527 nan 8.280 nan 0.000 0.453 343 Q N 0.082 119.916 119.800 0.058 0.000 2.353 343 Q HA 0.323 4.666 4.340 0.004 0.000 0.240 343 Q C -0.786 175.288 176.000 0.123 0.000 0.868 343 Q CA 0.265 56.053 55.803 -0.026 0.000 0.944 343 Q CB 1.440 30.133 28.738 -0.075 0.000 1.104 343 Q HN 0.717 nan 8.270 nan 0.000 0.531 344 E N 1.746 122.076 120.200 0.218 0.000 2.275 344 E HA 0.255 4.608 4.350 0.004 0.000 0.270 344 E C -2.687 173.897 176.600 -0.027 0.000 0.882 344 E CA -2.390 54.070 56.400 0.100 0.000 0.758 344 E CB 2.296 31.998 29.700 0.005 0.000 1.195 344 E HN -0.086 nan 8.360 nan 0.000 0.419 345 P HA -0.113 nan 4.420 nan 0.000 0.258 345 P C -0.192 176.842 177.300 -0.444 0.000 1.172 345 P CA 0.912 63.599 63.100 -0.689 0.000 0.762 345 P CB 0.026 31.428 31.700 -0.498 0.000 0.764 346 F N 0.204 119.901 119.950 -0.422 0.000 2.397 346 F HA -0.204 4.325 4.527 0.004 0.000 0.438 346 F C 0.790 176.469 175.800 -0.203 0.000 0.555 346 F CA 0.883 58.719 58.000 -0.274 0.000 1.561 346 F CB -1.510 37.302 39.000 -0.314 0.000 2.188 346 F HN 0.307 nan 8.300 nan 0.000 0.267 347 K N 1.734 122.103 120.400 -0.051 0.000 2.559 347 K HA 0.242 4.564 4.320 0.004 0.000 0.236 347 K C -0.393 176.235 176.600 0.047 0.000 1.185 347 K CA -0.413 55.864 56.287 -0.017 0.000 1.157 347 K CB 0.087 32.564 32.500 -0.038 0.000 1.782 347 K HN 0.057 nan 8.250 nan 0.000 0.419 348 N N 2.281 121.024 118.700 0.071 0.000 2.452 348 N HA 0.027 4.770 4.740 0.004 0.000 0.266 348 N C 0.949 176.542 175.510 0.139 0.000 1.175 348 N CA 0.104 53.235 53.050 0.136 0.000 0.945 348 N CB 0.902 39.475 38.487 0.143 0.000 1.063 348 N HN 0.296 nan 8.380 nan 0.000 0.472 349 L N 1.154 122.465 121.223 0.148 0.000 2.156 349 L HA 0.031 4.374 4.340 0.004 0.000 0.208 349 L C 1.105 178.132 176.870 0.262 0.000 1.095 349 L CA 1.058 56.026 54.840 0.213 0.000 0.770 349 L CB -0.017 42.163 42.059 0.202 0.000 0.914 349 L HN 0.494 nan 8.230 nan 0.000 0.439 350 K N -0.528 120.002 120.400 0.217 0.000 2.568 350 K HA 0.383 4.706 4.320 0.004 0.000 0.273 350 K C -1.306 175.337 176.600 0.071 0.000 0.951 350 K CA -0.435 55.968 56.287 0.192 0.000 0.854 350 K CB 2.176 34.853 32.500 0.294 0.000 1.424 350 K HN -0.050 nan 8.250 nan 0.000 0.427 351 T N -1.061 113.470 114.554 -0.037 0.000 2.883 351 T HA 0.879 5.232 4.350 0.004 0.000 0.301 351 T C -0.319 174.085 174.700 -0.494 0.000 1.158 351 T CA -0.522 61.400 62.100 -0.296 0.000 1.007 351 T CB 1.968 70.750 68.868 -0.143 0.000 1.186 351 T HN 0.784 nan 8.240 nan 0.000 0.499 352 G N 0.353 108.550 108.800 -1.004 0.000 2.523 352 G HA2 0.556 4.519 3.960 0.004 0.000 0.291 352 G HA3 0.556 4.519 3.960 0.004 0.000 0.291 352 G C -2.070 172.533 174.900 -0.494 0.000 1.450 352 G CA -0.981 43.676 45.100 -0.738 0.000 0.790 352 G HN 0.822 nan 8.290 nan 0.000 0.496 353 K N -0.861 119.536 120.400 -0.006 0.000 2.208 353 K HA 0.723 5.045 4.320 0.004 0.000 0.247 353 K C -1.867 174.958 176.600 0.376 0.000 0.953 353 K CA -1.002 55.389 56.287 0.175 0.000 0.837 353 K CB 2.070 34.630 32.500 0.101 0.000 1.131 353 K HN 0.592 nan 8.250 nan 0.000 0.431 354 Y N 1.159 121.619 120.300 0.267 0.000 2.396 354 Y HA 0.562 5.115 4.550 0.004 0.000 0.332 354 Y C -1.701 174.342 175.900 0.238 0.000 1.034 354 Y CA -0.691 57.543 58.100 0.223 0.000 1.057 354 Y CB 1.664 40.232 38.460 0.181 0.000 1.220 354 Y HN 0.641 nan 8.280 nan 0.000 0.440 355 A N 6.814 129.341 122.820 -0.488 0.000 2.312 355 A HA 0.653 4.976 4.320 0.004 0.000 0.326 355 A C -0.482 176.626 177.584 -0.794 0.000 1.172 355 A CA -0.983 50.801 52.037 -0.422 0.000 0.821 355 A CB 0.546 19.431 19.000 -0.190 0.000 1.166 355 A HN 0.945 nan 8.150 nan 0.000 0.493 356 R N 1.663 121.922 120.500 -0.402 0.000 2.697 356 R HA 0.205 4.547 4.340 0.004 0.000 0.265 356 R C -0.199 175.953 176.300 -0.247 0.000 1.009 356 R CA -0.138 55.793 56.100 -0.281 0.000 1.099 356 R CB 0.021 30.291 30.300 -0.049 0.000 0.965 356 R HN 0.499 nan 8.270 nan 0.000 0.428 357 M N 3.052 122.578 119.600 -0.123 0.000 2.243 357 M HA 0.058 4.541 4.480 0.004 0.000 0.341 357 M C 0.040 176.252 176.300 -0.147 0.000 1.130 357 M CA -0.254 55.003 55.300 -0.072 0.000 1.162 357 M CB 0.817 33.426 32.600 0.016 0.000 1.497 357 M HN 0.601 nan 8.290 nan 0.000 0.456 358 R N 3.300 123.722 120.500 -0.130 0.000 2.473 358 R HA 0.307 4.649 4.340 0.004 0.000 0.315 358 R C 0.597 176.799 176.300 -0.163 0.000 0.972 358 R CA 0.776 56.762 56.100 -0.189 0.000 1.047 358 R CB -1.479 28.793 30.300 -0.047 0.000 0.932 358 R HN 0.994 nan 8.270 nan 0.000 0.411 359 G N 1.641 110.206 108.800 -0.390 0.000 2.481 359 G HA2 -0.257 3.705 3.960 0.004 0.000 0.200 359 G HA3 -0.257 3.705 3.960 0.004 0.000 0.200 359 G C 0.548 175.483 174.900 0.059 0.000 1.012 359 G CA -0.061 45.058 45.100 0.032 0.000 0.676 359 G HN 0.822 nan 8.290 nan 0.000 0.488 360 A N 1.180 123.938 122.820 -0.104 0.000 2.346 360 A HA 0.410 4.732 4.320 0.004 0.000 0.242 360 A C 1.339 178.923 177.584 0.000 0.000 1.323 360 A CA 0.844 52.860 52.037 -0.035 0.000 0.940 360 A CB -1.044 17.927 19.000 -0.048 0.000 0.943 360 A HN 0.666 nan 8.150 nan 0.000 0.501 361 H N -0.085 118.989 119.070 0.008 0.000 2.550 361 H HA -0.122 4.436 4.556 0.004 0.000 0.292 361 H C 1.660 176.989 175.328 0.003 0.000 1.072 361 H CA 1.593 57.645 56.048 0.007 0.000 1.217 361 H CB -0.114 29.649 29.762 0.001 0.000 1.355 361 H HN 0.701 nan 8.280 nan 0.000 0.586 362 T N -2.506 112.115 114.554 0.111 0.000 3.186 362 T HA 0.003 4.355 4.350 0.004 0.000 0.292 362 T C -0.051 174.656 174.700 0.013 0.000 0.915 362 T CA -0.391 61.740 62.100 0.052 0.000 0.902 362 T CB 0.087 68.975 68.868 0.034 0.000 1.192 362 T HN 0.226 nan 8.240 nan 0.000 0.563 363 N N 0.706 119.406 118.700 0.001 0.000 2.480 363 N HA 0.342 5.085 4.740 0.004 0.000 0.289 363 N C -0.133 175.375 175.510 -0.004 0.000 1.073 363 N CA -0.461 52.560 53.050 -0.049 0.000 0.885 363 N CB 1.909 40.312 38.487 -0.139 0.000 1.421 363 N HN -0.186 nan 8.380 nan 0.000 0.503 364 D N 2.217 122.666 120.400 0.082 0.000 2.104 364 D HA -0.121 4.521 4.640 0.004 0.000 0.194 364 D C 1.658 178.060 176.300 0.169 0.000 0.994 364 D CA 1.344 55.504 54.000 0.266 0.000 0.830 364 D CB 0.041 41.030 40.800 0.316 0.000 0.959 364 D HN 0.425 nan 8.370 nan 0.000 0.452 365 V N 1.435 121.386 119.914 0.062 0.000 2.324 365 V HA -0.236 3.887 4.120 0.004 0.000 0.250 365 V C 2.476 178.484 176.094 -0.142 0.000 1.060 365 V CA 1.429 63.765 62.300 0.060 0.000 1.042 365 V CB -0.477 31.396 31.823 0.084 0.000 0.650 365 V HN 0.150 nan 8.190 nan 0.000 0.450 366 K N 0.245 120.368 120.400 -0.461 0.000 1.991 366 K HA -0.228 4.094 4.320 0.004 0.000 0.212 366 K C 2.296 178.773 176.600 -0.206 0.000 1.049 366 K CA 2.049 57.972 56.287 -0.608 0.000 0.932 366 K CB -0.425 31.700 32.500 -0.624 0.000 0.717 366 K HN 0.623 nan 8.250 nan 0.000 0.441 367 Q N 0.492 120.230 119.800 -0.103 0.000 2.030 367 Q HA -0.158 4.185 4.340 0.004 0.000 0.204 367 Q C 2.287 178.110 176.000 -0.294 0.000 0.986 367 Q CA 1.448 57.229 55.803 -0.036 0.000 0.843 367 Q CB -0.226 28.619 28.738 0.177 0.000 0.904 367 Q HN 0.293 nan 8.270 nan 0.000 0.420 368 L N 0.955 121.922 121.223 -0.426 0.000 2.012 368 L HA -0.214 4.128 4.340 0.004 0.000 0.210 368 L C 2.646 179.422 176.870 -0.156 0.000 1.073 368 L CA 2.138 56.665 54.840 -0.521 0.000 0.748 368 L CB -0.826 41.101 42.059 -0.220 0.000 0.891 368 L HN 0.523 nan 8.230 nan 0.000 0.431 369 T N -3.463 111.149 114.554 0.096 0.000 2.708 369 T HA -0.224 4.129 4.350 0.004 0.000 0.266 369 T C 1.575 176.279 174.700 0.006 0.000 1.037 369 T CA 1.289 63.550 62.100 0.269 0.000 1.146 369 T CB -0.490 68.585 68.868 0.345 0.000 0.865 369 T HN 0.404 nan 8.240 nan 0.000 0.435 370 E N 1.844 121.992 120.200 -0.087 0.000 2.033 370 E HA -0.149 4.203 4.350 0.004 0.000 0.199 370 E C 2.729 179.093 176.600 -0.394 0.000 1.011 370 E CA 1.243 57.543 56.400 -0.167 0.000 0.815 370 E CB -0.559 29.117 29.700 -0.041 0.000 0.755 370 E HN 0.662 nan 8.360 nan 0.000 0.451 371 A N 1.098 123.522 122.820 -0.660 0.000 1.884 371 A HA -0.235 4.088 4.320 0.004 0.000 0.219 371 A C 2.582 179.859 177.584 -0.511 0.000 1.197 371 A CA 1.930 53.372 52.037 -0.991 0.000 0.637 371 A CB -1.058 17.363 19.000 -0.965 0.000 0.827 371 A HN 0.151 nan 8.150 nan 0.000 0.450 372 V N -0.044 119.671 119.914 -0.331 0.000 2.282 372 V HA -0.388 3.735 4.120 0.004 0.000 0.249 372 V C 2.701 178.709 176.094 -0.144 0.000 1.057 372 V CA 2.492 64.604 62.300 -0.314 0.000 1.032 372 V CB -1.035 30.584 31.823 -0.340 0.000 0.645 372 V HN 0.677 nan 8.190 nan 0.000 0.447 373 Q N -0.596 119.119 119.800 -0.142 0.000 2.061 373 Q HA -0.212 4.131 4.340 0.004 0.000 0.204 373 Q C 2.472 178.498 176.000 0.044 0.000 0.984 373 Q CA 1.330 57.111 55.803 -0.037 0.000 0.846 373 Q CB -0.247 28.289 28.738 -0.337 0.000 0.902 373 Q HN 0.519 nan 8.270 nan 0.000 0.421 374 K N 0.782 121.096 120.400 -0.143 0.000 2.009 374 K HA -0.142 4.180 4.320 0.004 0.000 0.210 374 K C 2.097 178.568 176.600 -0.215 0.000 1.049 374 K CA 1.222 57.405 56.287 -0.173 0.000 0.929 374 K CB -0.458 31.859 32.500 -0.304 0.000 0.714 374 K HN 0.254 nan 8.250 nan 0.000 0.440 375 I N 1.185 121.586 120.570 -0.281 0.000 2.264 375 I HA -0.267 3.905 4.170 0.004 0.000 0.248 375 I C 2.219 178.282 176.117 -0.090 0.000 1.111 375 I CA 1.321 62.443 61.300 -0.298 0.000 1.382 375 I CB -0.547 37.245 38.000 -0.347 0.000 1.060 375 I HN 0.163 nan 8.210 nan 0.000 0.418 376 T N -0.109 114.490 114.554 0.075 0.000 2.708 376 T HA -0.171 4.181 4.350 0.004 0.000 0.266 376 T C 1.921 176.498 174.700 -0.204 0.000 1.037 376 T CA 2.007 64.084 62.100 -0.038 0.000 1.146 376 T CB -0.510 68.272 68.868 -0.145 0.000 0.865 376 T HN 0.365 nan 8.240 nan 0.000 0.435 377 T N 2.639 117.152 114.554 -0.068 0.000 2.570 377 T HA -0.194 4.158 4.350 0.004 0.000 0.266 377 T C 1.939 176.591 174.700 -0.080 0.000 1.071 377 T CA 1.736 63.843 62.100 0.012 0.000 1.172 377 T CB -0.526 68.445 68.868 0.172 0.000 0.864 377 T HN 0.584 nan 8.240 nan 0.000 0.421 378 E N 1.167 121.272 120.200 -0.158 0.000 2.086 378 E HA -0.155 4.197 4.350 0.004 0.000 0.200 378 E C 2.612 179.170 176.600 -0.070 0.000 1.012 378 E CA 1.548 57.836 56.400 -0.188 0.000 0.812 378 E CB -0.397 28.910 29.700 -0.656 0.000 0.743 378 E HN 0.397 nan 8.360 nan 0.000 0.453 379 S N 1.209 116.890 115.700 -0.032 0.000 2.365 379 S HA -0.206 4.267 4.470 0.004 0.000 0.225 379 S C 2.091 176.651 174.600 -0.067 0.000 1.039 379 S CA 1.179 59.467 58.200 0.147 0.000 1.033 379 S CB -0.353 62.844 63.200 -0.006 0.000 0.887 379 S HN 0.200 nan 8.310 nan 0.000 0.447 380 I N 0.935 121.332 120.570 -0.288 0.000 2.058 380 I HA -0.189 3.983 4.170 0.004 0.000 0.235 380 I C 2.339 178.228 176.117 -0.380 0.000 1.053 380 I CA 1.105 62.124 61.300 -0.467 0.000 1.313 380 I CB -0.764 36.878 38.000 -0.598 0.000 1.039 380 I HN 0.123 nan 8.210 nan 0.000 0.396 381 V N 1.282 120.997 119.914 -0.332 0.000 2.277 381 V HA -0.355 3.767 4.120 0.004 0.000 0.255 381 V C 2.208 178.186 176.094 -0.195 0.000 1.074 381 V CA 2.357 64.520 62.300 -0.227 0.000 1.058 381 V CB -0.427 31.391 31.823 -0.008 0.000 0.656 381 V HN 0.330 nan 8.190 nan 0.000 0.449 382 I N -2.184 118.189 120.570 -0.327 0.000 2.235 382 I HA -0.152 4.020 4.170 0.004 0.000 0.241 382 I C 1.944 177.611 176.117 -0.750 0.000 1.085 382 I CA 1.517 62.421 61.300 -0.660 0.000 1.378 382 I CB -0.264 36.977 38.000 -1.266 0.000 1.076 382 I HN 0.383 nan 8.210 nan 0.000 0.415 383 W N 0.732 121.745 121.300 -0.478 0.000 3.008 383 W HA 0.376 5.038 4.660 0.004 0.000 0.355 383 W C 0.948 176.880 176.519 -0.978 0.000 1.095 383 W CA 0.241 57.175 57.345 -0.684 0.000 1.738 383 W CB -0.249 28.742 29.460 -0.782 0.000 1.091 383 W HN 0.240 nan 8.180 nan 0.000 0.574 384 G N 3.171 111.372 108.800 -0.998 0.000 2.370 384 G HA2 -0.309 3.654 3.960 0.004 0.000 0.293 384 G HA3 -0.309 3.654 3.960 0.004 0.000 0.293 384 G C -0.154 174.560 174.900 -0.311 0.000 0.992 384 G CA 1.058 45.764 45.100 -0.656 0.000 1.247 384 G HN 0.259 nan 8.290 nan 0.000 0.505 385 K N -0.225 119.972 120.400 -0.339 0.000 2.600 385 K HA 0.462 4.785 4.320 0.004 0.000 0.262 385 K C 0.120 176.563 176.600 -0.261 0.000 0.935 385 K CA -0.211 55.951 56.287 -0.208 0.000 0.866 385 K CB 0.902 33.383 32.500 -0.033 0.000 1.354 385 K HN 0.406 nan 8.250 nan 0.000 0.419 386 T N 1.736 116.159 114.554 -0.218 0.000 2.817 386 T HA 0.464 4.817 4.350 0.004 0.000 0.293 386 T C -2.043 172.598 174.700 -0.098 0.000 0.964 386 T CA -1.310 60.685 62.100 -0.175 0.000 1.085 386 T CB 0.977 69.793 68.868 -0.087 0.000 0.921 386 T HN 0.322 nan 8.240 nan 0.000 0.502 387 P HA 0.297 nan 4.420 nan 0.000 0.276 387 P C -0.739 176.514 177.300 -0.078 0.000 1.252 387 P CA -0.775 62.203 63.100 -0.202 0.000 0.802 387 P CB 0.779 32.228 31.700 -0.418 0.000 1.035 388 K N 1.976 122.268 120.400 -0.180 0.000 2.253 388 K HA 0.310 4.633 4.320 0.004 0.000 0.277 388 K C -0.906 175.610 176.600 -0.139 0.000 1.053 388 K CA -0.676 55.561 56.287 -0.083 0.000 0.892 388 K CB -0.373 32.045 32.500 -0.137 0.000 1.102 388 K HN 0.295 nan 8.250 nan 0.000 0.469 389 F N 2.591 122.470 119.950 -0.119 0.000 2.384 389 F HA 0.286 4.816 4.527 0.004 0.000 0.338 389 F C 0.955 176.639 175.800 -0.195 0.000 1.103 389 F CA -0.158 57.752 58.000 -0.149 0.000 1.157 389 F CB 0.972 39.889 39.000 -0.137 0.000 1.167 389 F HN 0.187 nan 8.300 nan 0.000 0.529 390 K N 4.683 125.049 120.400 -0.058 0.000 2.404 390 K HA 0.462 4.785 4.320 0.004 0.000 0.257 390 K C -1.199 175.355 176.600 -0.077 0.000 1.026 390 K CA -0.300 55.933 56.287 -0.089 0.000 0.951 390 K CB 0.863 33.328 32.500 -0.059 0.000 1.203 390 K HN 0.491 nan 8.250 nan 0.000 0.446 391 L N 4.994 126.100 121.223 -0.194 0.000 2.289 391 L HA 0.378 4.721 4.340 0.004 0.000 0.285 391 L C -1.784 175.068 176.870 -0.030 0.000 1.049 391 L CA -2.014 52.707 54.840 -0.197 0.000 0.804 391 L CB 1.210 42.931 42.059 -0.564 0.000 1.195 391 L HN 0.388 nan 8.230 nan 0.000 0.428 392 P HA 0.237 nan 4.420 nan 0.000 0.218 392 P C -0.556 176.848 177.300 0.172 0.000 1.793 392 P CA 0.355 63.537 63.100 0.137 0.000 0.941 392 P CB 0.464 32.272 31.700 0.181 0.000 1.919 393 I N -0.887 119.789 120.570 0.178 0.000 3.004 393 I HA 0.253 4.426 4.170 0.004 0.000 0.305 393 I C -0.963 175.276 176.117 0.203 0.000 1.312 393 I CA -1.195 60.231 61.300 0.209 0.000 0.992 393 I CB 3.286 41.437 38.000 0.252 0.000 1.282 393 I HN -0.125 nan 8.210 nan 0.000 0.449 394 Q N 5.059 124.930 119.800 0.118 0.000 2.286 394 Q HA 0.121 4.463 4.340 0.004 0.000 0.257 394 Q C 0.874 176.729 176.000 -0.241 0.000 0.941 394 Q CA -0.042 55.756 55.803 -0.008 0.000 0.912 394 Q CB 1.516 30.264 28.738 0.015 0.000 1.192 394 Q HN 0.643 nan 8.270 nan 0.000 0.410 395 K N 3.422 123.399 120.400 -0.705 0.000 2.071 395 K HA -0.329 3.993 4.320 0.004 0.000 0.217 395 K C 0.943 177.230 176.600 -0.521 0.000 1.054 395 K CA 2.463 57.942 56.287 -1.346 0.000 0.937 395 K CB 0.128 32.024 32.500 -1.007 0.000 0.719 395 K HN 0.635 nan 8.250 nan 0.000 0.454 396 E N 0.190 120.221 120.200 -0.282 0.000 2.033 396 E HA -0.168 4.184 4.350 0.004 0.000 0.199 396 E C 2.094 178.617 176.600 -0.129 0.000 1.011 396 E CA 2.290 58.585 56.400 -0.175 0.000 0.815 396 E CB -0.744 28.884 29.700 -0.120 0.000 0.755 396 E HN 0.429 nan 8.360 nan 0.000 0.451 397 T N 0.631 115.179 114.554 -0.010 0.000 2.597 397 T HA -0.247 4.106 4.350 0.004 0.000 0.267 397 T C 1.376 176.216 174.700 0.233 0.000 1.053 397 T CA 1.540 63.747 62.100 0.178 0.000 1.165 397 T CB -0.637 68.406 68.868 0.293 0.000 0.863 397 T HN 0.400 nan 8.240 nan 0.000 0.427 398 W N 2.248 123.546 121.300 -0.004 0.000 2.333 398 W HA -0.174 4.488 4.660 0.003 0.000 0.316 398 W C 2.114 178.674 176.519 0.067 0.000 1.215 398 W CA 1.502 58.862 57.345 0.025 0.000 1.278 398 W CB -0.147 29.300 29.460 -0.021 0.000 1.154 398 W HN 0.327 nan 8.180 nan 0.000 0.486 399 E N -0.258 119.946 120.200 0.006 0.000 2.070 399 E HA -0.213 4.140 4.350 0.004 0.000 0.197 399 E C 1.917 178.327 176.600 -0.316 0.000 1.004 399 E CA 2.268 58.609 56.400 -0.099 0.000 0.805 399 E CB -1.061 28.560 29.700 -0.132 0.000 0.744 399 E HN 0.242 nan 8.360 nan 0.000 0.451 400 T N -0.281 114.030 114.554 -0.404 0.000 2.833 400 T HA -0.125 4.228 4.350 0.004 0.000 0.269 400 T C 0.906 175.131 174.700 -0.791 0.000 1.054 400 T CA 0.993 62.659 62.100 -0.723 0.000 1.135 400 T CB -0.030 68.113 68.868 -1.209 0.000 0.869 400 T HN 0.313 nan 8.240 nan 0.000 0.466 401 W N -0.408 120.778 121.300 -0.191 0.000 2.324 401 W HA 0.288 4.949 4.660 0.003 0.000 0.316 401 W C 1.591 177.989 176.519 -0.200 0.000 0.927 401 W CA -1.206 56.050 57.345 -0.147 0.000 1.438 401 W CB -0.542 28.972 29.460 0.090 0.000 1.085 401 W HN 0.381 nan 8.180 nan 0.000 0.532 402 W N 1.777 122.783 121.300 -0.491 0.000 2.355 402 W HA -0.216 4.447 4.660 0.004 0.000 0.309 402 W C 1.682 178.039 176.519 -0.270 0.000 1.206 402 W CA 2.419 59.329 57.345 -0.724 0.000 1.284 402 W CB -1.735 26.615 29.460 -1.851 0.000 1.145 402 W HN -0.169 nan 8.180 nan 0.000 0.502 403 T N -0.414 113.359 114.554 -1.302 0.000 2.760 403 T HA -0.301 4.051 4.350 0.004 0.000 0.269 403 T C 1.478 176.017 174.700 -0.269 0.000 1.047 403 T CA 1.902 63.371 62.100 -1.051 0.000 1.139 403 T CB -0.694 67.420 68.868 -1.257 0.000 0.855 403 T HN 0.030 nan 8.240 nan 0.000 0.471 404 E N 1.059 121.059 120.200 -0.333 0.000 2.267 404 E HA -0.067 4.286 4.350 0.004 0.000 0.197 404 E C 0.709 176.916 176.600 -0.656 0.000 0.998 404 E CA 1.064 57.158 56.400 -0.511 0.000 0.830 404 E CB -0.198 29.002 29.700 -0.832 0.000 0.751 404 E HN 0.901 nan 8.360 nan 0.000 0.491 405 Y N -2.632 117.743 120.300 0.125 0.000 2.675 405 Y HA 0.177 4.730 4.550 0.004 0.000 0.248 405 Y C 0.559 176.578 175.900 0.197 0.000 1.161 405 Y CA -0.922 57.253 58.100 0.124 0.000 1.203 405 Y CB -0.067 38.445 38.460 0.087 0.000 1.262 405 Y HN -0.019 nan 8.280 nan 0.000 0.544 406 W N 3.080 124.480 121.300 0.167 0.000 2.202 406 W HA 0.272 4.934 4.660 0.004 0.000 0.332 406 W C -0.205 176.383 176.519 0.115 0.000 1.263 406 W CA 0.396 57.870 57.345 0.216 0.000 1.223 406 W CB 1.049 30.733 29.460 0.372 0.000 1.128 406 W HN 0.167 nan 8.180 nan 0.000 0.573 407 Q N 3.285 122.819 119.800 -0.444 0.000 2.074 407 Q HA 0.304 4.647 4.340 0.004 0.000 0.265 407 Q C -0.697 174.992 176.000 -0.518 0.000 0.855 407 Q CA -0.195 55.413 55.803 -0.326 0.000 1.083 407 Q CB 1.133 29.737 28.738 -0.224 0.000 1.260 407 Q HN 0.345 nan 8.270 nan 0.000 0.427 408 A N -0.126 122.219 122.820 -0.791 0.000 2.393 408 A HA 0.458 4.781 4.320 0.004 0.000 0.306 408 A C 0.916 178.291 177.584 -0.349 0.000 1.050 408 A CA -0.371 51.146 52.037 -0.866 0.000 0.724 408 A CB 1.003 18.868 19.000 -1.892 0.000 1.248 408 A HN 0.239 nan 8.150 nan 0.000 0.424 409 T N -0.451 113.884 114.554 -0.367 0.000 2.897 409 T HA -0.067 4.285 4.350 0.004 0.000 0.271 409 T C 0.616 175.426 174.700 0.184 0.000 1.084 409 T CA 1.144 63.223 62.100 -0.035 0.000 1.123 409 T CB -0.546 68.328 68.868 0.010 0.000 0.865 409 T HN 0.738 nan 8.240 nan 0.000 0.496 410 W N 0.496 122.070 121.300 0.457 0.000 2.497 410 W HA 0.722 5.384 4.660 0.004 0.000 0.359 410 W C -0.878 176.021 176.519 0.633 0.000 1.131 410 W CA -1.800 55.824 57.345 0.465 0.000 1.280 410 W CB 0.619 30.345 29.460 0.443 0.000 1.319 410 W HN -0.044 nan 8.180 nan 0.000 0.626 411 I N 3.335 124.388 120.570 0.805 0.000 2.468 411 I HA 0.206 4.379 4.170 0.004 0.000 0.285 411 I C -2.058 174.237 176.117 0.297 0.000 1.039 411 I CA -2.235 59.364 61.300 0.498 0.000 1.074 411 I CB 2.106 40.214 38.000 0.180 0.000 1.228 411 I HN -0.013 nan 8.210 nan 0.000 0.436 412 P HA 0.226 nan 4.420 nan 0.000 0.276 412 P C -0.752 176.423 177.300 -0.208 0.000 1.252 412 P CA -0.387 62.804 63.100 0.152 0.000 0.802 412 P CB 1.139 33.029 31.700 0.318 0.000 1.035 413 E N 0.394 120.508 120.200 -0.143 0.000 2.343 413 E HA 0.295 4.648 4.350 0.004 0.000 0.269 413 E C -0.518 175.985 176.600 -0.162 0.000 1.047 413 E CA 0.234 56.439 56.400 -0.326 0.000 0.874 413 E CB 0.580 30.178 29.700 -0.170 0.000 1.033 413 E HN 0.486 nan 8.360 nan 0.000 0.409 414 W N 0.254 121.438 121.300 -0.193 0.000 3.074 414 W HA 0.504 5.167 4.660 0.005 0.000 0.332 414 W C -0.983 175.251 176.519 -0.475 0.000 1.253 414 W CA -1.002 56.130 57.345 -0.355 0.000 1.180 414 W CB 0.201 29.304 29.460 -0.596 0.000 1.445 414 W HN 0.418 nan 8.180 nan 0.000 0.573 415 E N 0.507 120.539 120.200 -0.279 0.000 2.393 415 E HA 0.714 5.067 4.350 0.004 0.000 0.273 415 E C -1.783 174.431 176.600 -0.644 0.000 0.918 415 E CA -1.082 55.106 56.400 -0.354 0.000 0.773 415 E CB 2.472 32.104 29.700 -0.113 0.000 1.275 415 E HN 0.273 nan 8.360 nan 0.000 0.451 416 F N 0.989 120.945 119.950 0.011 0.000 2.436 416 F HA 0.509 5.039 4.527 0.005 0.000 0.340 416 F C 0.335 176.136 175.800 0.002 0.000 1.113 416 F CA -0.723 57.259 58.000 -0.030 0.000 1.022 416 F CB 1.850 40.835 39.000 -0.024 0.000 1.128 416 F HN 0.456 nan 8.300 nan 0.000 0.466 417 V N -0.151 119.836 119.914 0.121 0.000 3.156 417 V HA 0.687 4.809 4.120 0.004 0.000 0.311 417 V C -1.305 174.846 176.094 0.095 0.000 1.208 417 V CA -1.106 61.251 62.300 0.094 0.000 1.063 417 V CB 2.350 34.206 31.823 0.054 0.000 1.098 417 V HN 0.609 nan 8.190 nan 0.000 0.452 418 N N 0.722 119.469 118.700 0.078 0.000 2.706 418 N HA 0.431 5.174 4.740 0.004 0.000 0.240 418 N C -0.513 175.035 175.510 0.063 0.000 1.039 418 N CA -0.323 52.769 53.050 0.070 0.000 0.888 418 N CB 1.011 39.535 38.487 0.062 0.000 1.128 418 N HN 0.826 nan 8.380 nan 0.000 0.512 419 T N 2.735 117.328 114.554 0.065 0.000 2.750 419 T HA 0.027 4.380 4.350 0.004 0.000 0.277 419 T C -2.008 172.720 174.700 0.046 0.000 0.996 419 T CA -0.163 61.974 62.100 0.062 0.000 1.195 419 T CB -0.118 68.787 68.868 0.063 0.000 0.963 419 T HN 0.236 nan 8.240 nan 0.000 0.516 420 P HA 0.150 nan 4.420 nan 0.000 0.268 420 P C -1.755 175.540 177.300 -0.008 0.000 1.205 420 P CA -1.360 61.759 63.100 0.032 0.000 0.771 420 P CB 0.348 32.083 31.700 0.058 0.000 0.858 421 P HA -0.131 nan 4.420 nan 0.000 0.216 421 P C 1.330 178.565 177.300 -0.108 0.000 1.150 421 P CA 1.264 64.338 63.100 -0.044 0.000 0.837 421 P CB -0.038 31.645 31.700 -0.029 0.000 0.786 422 L N -0.579 120.533 121.223 -0.186 0.000 2.005 422 L HA -0.130 4.213 4.340 0.004 0.000 0.207 422 L C 2.516 179.003 176.870 -0.638 0.000 1.072 422 L CA 1.482 56.067 54.840 -0.425 0.000 0.744 422 L CB -1.289 40.405 42.059 -0.608 0.000 0.895 422 L HN -0.065 nan 8.230 nan 0.000 0.433 423 V N -1.212 118.389 119.914 -0.522 0.000 2.568 423 V HA -0.268 3.854 4.120 0.004 0.000 0.253 423 V C 2.551 178.628 176.094 -0.029 0.000 1.072 423 V CA 1.833 63.924 62.300 -0.347 0.000 1.084 423 V CB -0.573 31.316 31.823 0.109 0.000 0.676 423 V HN 0.401 nan 8.190 nan 0.000 0.469 424 K N 0.243 120.620 120.400 -0.038 0.000 2.103 424 K HA 0.002 4.324 4.320 0.004 0.000 0.204 424 K C 2.072 178.670 176.600 -0.002 0.000 1.052 424 K CA 1.909 58.216 56.287 0.033 0.000 0.945 424 K CB -0.388 32.113 32.500 0.003 0.000 0.722 424 K HN 0.647 nan 8.250 nan 0.000 0.443 425 L N -0.516 120.663 121.223 -0.073 0.000 2.109 425 L HA -0.146 4.197 4.340 0.004 0.000 0.207 425 L C 2.540 179.382 176.870 -0.046 0.000 1.086 425 L CA 0.986 55.792 54.840 -0.055 0.000 0.760 425 L CB -0.602 41.422 42.059 -0.058 0.000 0.910 425 L HN 0.373 nan 8.230 nan 0.000 0.437 426 W N 0.856 121.950 121.300 -0.344 0.000 2.311 426 W HA -0.312 4.350 4.660 0.004 0.000 0.326 426 W C 2.414 178.758 176.519 -0.292 0.000 1.239 426 W CA 1.711 58.821 57.345 -0.392 0.000 1.258 426 W CB -0.486 28.518 29.460 -0.760 0.000 1.165 426 W HN 0.104 nan 8.180 nan 0.000 0.466 427 Y N 1.044 121.270 120.300 -0.123 0.000 2.421 427 Y HA -0.229 4.324 4.550 0.004 0.000 0.292 427 Y C 2.719 178.509 175.900 -0.184 0.000 1.136 427 Y CA 1.886 59.870 58.100 -0.194 0.000 1.255 427 Y CB -1.304 37.153 38.460 -0.004 0.000 0.991 427 Y HN 0.214 nan 8.280 nan 0.000 0.552 428 Q N -0.042 119.744 119.800 -0.023 0.000 2.197 428 Q HA -0.214 4.129 4.340 0.004 0.000 0.207 428 Q C 1.553 177.489 176.000 -0.108 0.000 0.984 428 Q CA 1.288 57.065 55.803 -0.042 0.000 0.869 428 Q CB -0.214 28.495 28.738 -0.048 0.000 0.906 428 Q HN 0.386 nan 8.270 nan 0.000 0.426 429 L N 1.493 122.580 121.223 -0.227 0.000 2.549 429 L HA -0.008 4.335 4.340 0.004 0.000 0.229 429 L C 0.622 177.344 176.870 -0.248 0.000 1.158 429 L CA 1.123 55.795 54.840 -0.280 0.000 0.842 429 L CB -0.605 41.172 42.059 -0.471 0.000 0.952 429 L HN 0.163 nan 8.230 nan 0.000 0.452 430 E N 0.539 120.624 120.200 -0.193 0.000 2.467 430 E HA -0.104 4.249 4.350 0.004 0.000 0.264 430 E C 0.528 177.088 176.600 -0.067 0.000 1.020 430 E CA 0.304 56.639 56.400 -0.108 0.000 0.945 430 E CB 0.543 30.227 29.700 -0.027 0.000 0.942 430 E HN 0.111 nan 8.360 nan 0.000 0.449 431 K N 2.069 122.445 120.400 -0.041 0.000 2.219 431 K HA 0.087 4.410 4.320 0.004 0.000 0.258 431 K C -0.476 176.123 176.600 -0.001 0.000 1.008 431 K CA 0.126 56.401 56.287 -0.020 0.000 0.928 431 K CB 0.642 33.138 32.500 -0.007 0.000 0.983 431 K HN 0.404 nan 8.250 nan 0.000 0.484 432 E N 1.886 122.087 120.200 0.002 0.000 2.367 432 E HA 0.314 4.666 4.350 0.004 0.000 0.273 432 E C -2.500 174.108 176.600 0.014 0.000 0.903 432 E CA -2.146 54.262 56.400 0.012 0.000 0.764 432 E CB 1.781 31.485 29.700 0.007 0.000 1.252 432 E HN 0.563 nan 8.360 nan 0.000 0.446 433 P HA -0.021 nan 4.420 nan 0.000 0.266 433 P C 0.886 178.194 177.300 0.012 0.000 1.195 433 P CA 0.269 63.381 63.100 0.020 0.000 0.768 433 P CB 0.577 32.292 31.700 0.026 0.000 0.838 434 I N 1.593 122.169 120.570 0.010 0.000 2.264 434 I HA -0.228 3.945 4.170 0.004 0.000 0.248 434 I C 1.470 177.590 176.117 0.005 0.000 1.111 434 I CA 1.797 63.101 61.300 0.006 0.000 1.382 434 I CB -0.711 37.292 38.000 0.005 0.000 1.060 434 I HN 0.198 nan 8.210 nan 0.000 0.418 435 V N -1.959 117.959 119.914 0.008 0.000 2.996 435 V HA 0.805 4.928 4.120 0.004 0.000 0.235 435 V C 1.194 177.295 176.094 0.011 0.000 1.205 435 V CA 0.441 62.746 62.300 0.007 0.000 1.225 435 V CB -0.324 31.503 31.823 0.007 0.000 0.995 435 V HN 0.704 nan 8.190 nan 0.000 0.484 436 G N 0.430 109.239 108.800 0.015 0.000 2.130 436 G HA2 0.468 4.431 3.960 0.004 0.000 0.151 436 G HA3 0.468 4.431 3.960 0.004 0.000 0.151 436 G C -0.352 174.562 174.900 0.022 0.000 1.173 436 G CA -0.031 45.081 45.100 0.020 0.000 1.278 436 G HN 1.737 nan 8.290 nan 0.000 0.479 437 A N 0.806 123.640 122.820 0.023 0.000 2.411 437 A HA 0.755 5.078 4.320 0.004 0.000 0.285 437 A C -0.191 177.403 177.584 0.017 0.000 1.129 437 A CA 0.653 52.703 52.037 0.021 0.000 0.736 437 A CB 0.869 19.888 19.000 0.031 0.000 1.186 437 A HN 1.168 nan 8.150 nan 0.000 0.445 438 E N 0.000 120.206 120.200 0.010 0.000 2.725 438 E HA 0.000 4.353 4.350 0.004 0.000 0.291 438 E CA 0.000 56.406 56.400 0.009 0.000 0.976 438 E CB 0.000 29.704 29.700 0.007 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440