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 1s1w_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSATVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LTTPDKKHQK EPPFLWMGYE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLXKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEKEP IVGAETFYVD XXXXXXXXXX DATA SEQUENCE XAGYVTNRGR QKVVTLTDTT NQKTELQAIY LALQDSGLEV NIVTDSQYAL DATA SEQUENCE GIIQAQPDQS ESELVNQIIE QLIKKEKVYL AWVPAH 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.535 177.300 0.392 0.000 1.155 4 P CA 0.000 63.214 63.100 0.189 0.000 0.800 4 P CB 0.000 31.791 31.700 0.152 0.000 0.726 5 I N 0.335 121.091 120.570 0.310 0.000 2.437 5 I HA 0.503 4.681 4.170 0.014 0.000 0.298 5 I C 0.392 176.593 176.117 0.140 0.000 0.984 5 I CA -0.901 60.537 61.300 0.231 0.000 1.214 5 I CB 1.426 39.508 38.000 0.138 0.000 1.365 5 I HN 0.262 nan 8.210 nan 0.000 0.469 6 E N 3.632 123.897 120.200 0.107 0.000 2.366 6 E HA 0.072 4.431 4.350 0.014 0.000 0.266 6 E C -0.527 176.107 176.600 0.057 0.000 1.015 6 E CA 0.161 56.606 56.400 0.076 0.000 0.906 6 E CB 0.552 30.287 29.700 0.059 0.000 0.979 6 E HN 0.574 nan 8.360 nan 0.000 0.443 7 T N 3.954 118.545 114.554 0.061 0.000 2.916 7 T HA 0.165 4.524 4.350 0.014 0.000 0.303 7 T C -0.529 174.199 174.700 0.047 0.000 1.025 7 T CA -0.397 61.737 62.100 0.057 0.000 1.142 7 T CB 0.471 69.378 68.868 0.065 0.000 0.947 7 T HN 0.284 nan 8.240 nan 0.000 0.544 8 V N 8.305 128.244 119.914 0.042 0.000 2.364 8 V HA 0.271 4.399 4.120 0.014 0.000 0.272 8 V C -1.709 174.423 176.094 0.063 0.000 1.036 8 V CA -1.853 60.473 62.300 0.043 0.000 0.880 8 V CB 0.959 32.797 31.823 0.026 0.000 0.991 8 V HN 0.759 nan 8.190 nan 0.000 0.460 9 P HA 0.164 nan 4.420 nan 0.000 0.267 9 P C -0.747 176.598 177.300 0.076 0.000 1.205 9 P CA 0.268 63.413 63.100 0.075 0.000 0.765 9 P CB 1.254 32.993 31.700 0.065 0.000 0.828 10 V N 4.244 124.191 119.914 0.055 0.000 2.960 10 V HA 0.554 4.682 4.120 0.014 0.000 0.315 10 V C 0.231 176.338 176.094 0.022 0.000 1.087 10 V CA -0.641 61.635 62.300 -0.041 0.000 0.982 10 V CB 2.280 33.914 31.823 -0.315 0.000 1.039 10 V HN 0.500 nan 8.190 nan 0.000 0.437 11 K N 1.686 122.077 120.400 -0.016 0.000 2.508 11 K HA 0.692 5.020 4.320 0.014 0.000 0.260 11 K C -1.524 175.136 176.600 0.100 0.000 0.949 11 K CA -0.754 55.606 56.287 0.122 0.000 0.834 11 K CB 2.508 35.042 32.500 0.056 0.000 1.365 11 K HN 0.444 nan 8.250 nan 0.000 0.437 12 L N 1.818 123.117 121.223 0.126 0.000 2.456 12 L HA 0.341 4.690 4.340 0.014 0.000 0.257 12 L C 0.203 177.057 176.870 -0.026 0.000 1.162 12 L CA -0.642 54.215 54.840 0.030 0.000 0.808 12 L CB 0.422 42.385 42.059 -0.160 0.000 1.136 12 L HN 0.374 nan 8.230 nan 0.000 0.466 13 K N 2.259 122.633 120.400 -0.043 0.000 2.485 13 K HA 0.080 4.408 4.320 0.014 0.000 0.277 13 K C -2.163 174.420 176.600 -0.029 0.000 0.990 13 K CA -1.289 54.969 56.287 -0.049 0.000 0.994 13 K CB -0.251 32.222 32.500 -0.045 0.000 0.906 13 K HN 0.357 nan 8.250 nan 0.000 0.488 14 P HA -0.149 nan 4.420 nan 0.000 0.263 14 P C 0.438 177.737 177.300 -0.000 0.000 1.175 14 P CA 0.694 63.790 63.100 -0.007 0.000 0.761 14 P CB 0.343 32.039 31.700 -0.008 0.000 0.794 15 G N 1.921 110.727 108.800 0.010 0.000 2.221 15 G HA2 -0.253 3.716 3.960 0.014 0.000 0.265 15 G HA3 -0.253 3.716 3.960 0.014 0.000 0.265 15 G C -0.053 174.858 174.900 0.018 0.000 1.041 15 G CA 0.213 45.324 45.100 0.017 0.000 0.807 15 G HN 0.544 nan 8.290 nan 0.000 0.502 16 M N -0.540 119.067 119.600 0.010 0.000 2.518 16 M HA 0.473 4.961 4.480 0.014 0.000 0.300 16 M C -0.733 175.569 176.300 0.004 0.000 1.175 16 M CA -0.856 54.449 55.300 0.008 0.000 0.890 16 M CB 2.059 34.654 32.600 -0.010 0.000 1.710 16 M HN 0.121 nan 8.290 nan 0.000 0.453 17 D N 0.636 121.064 120.400 0.047 0.000 2.326 17 D HA 0.580 5.229 4.640 0.014 0.000 0.251 17 D C 0.095 176.426 176.300 0.053 0.000 1.023 17 D CA 0.102 54.174 54.000 0.121 0.000 0.966 17 D CB 1.558 42.494 40.800 0.227 0.000 1.156 17 D HN 0.676 nan 8.370 nan 0.000 0.494 18 G N 0.760 109.580 108.800 0.033 0.000 2.732 18 G HA2 0.247 4.216 3.960 0.014 0.000 0.244 18 G HA3 0.247 4.216 3.960 0.014 0.000 0.244 18 G C -2.158 172.875 174.900 0.221 0.000 1.226 18 G CA -0.845 44.124 45.100 -0.218 0.000 0.860 18 G HN 0.475 nan 8.290 nan 0.000 0.583 19 P HA 0.200 nan 4.420 nan 0.000 0.271 19 P C -0.764 176.723 177.300 0.312 0.000 1.220 19 P CA -0.025 63.214 63.100 0.231 0.000 0.768 19 P CB 1.146 32.964 31.700 0.195 0.000 0.848 20 K N 2.622 123.148 120.400 0.210 0.000 2.877 20 K HA 0.339 4.667 4.320 0.014 0.000 0.176 20 K C -1.084 175.568 176.600 0.087 0.000 1.075 20 K CA -0.571 55.801 56.287 0.142 0.000 0.939 20 K CB 0.396 32.956 32.500 0.099 0.000 1.237 20 K HN 0.264 nan 8.250 nan 0.000 0.607 21 V N 2.185 122.145 119.914 0.075 0.000 2.487 21 V HA 0.432 4.561 4.120 0.014 0.000 0.298 21 V C -0.570 175.517 176.094 -0.011 0.000 1.028 21 V CA -0.931 61.394 62.300 0.042 0.000 0.860 21 V CB 1.228 33.083 31.823 0.053 0.000 0.991 21 V HN 0.572 nan 8.190 nan 0.000 0.427 22 K N 4.821 125.219 120.400 -0.004 0.000 2.561 22 K HA 0.014 4.343 4.320 0.014 0.000 0.280 22 K C -0.108 176.406 176.600 -0.144 0.000 0.975 22 K CA 0.108 56.377 56.287 -0.030 0.000 1.024 22 K CB 0.595 33.111 32.500 0.026 0.000 0.883 22 K HN 0.839 nan 8.250 nan 0.000 0.496 23 Q N 4.683 124.392 119.800 -0.152 0.000 2.288 23 Q HA 0.106 4.455 4.340 0.014 0.000 0.258 23 Q C -0.960 174.950 176.000 -0.149 0.000 0.957 23 Q CA -0.273 55.362 55.803 -0.281 0.000 0.919 23 Q CB 0.509 29.163 28.738 -0.139 0.000 1.185 23 Q HN 0.498 nan 8.270 nan 0.000 0.408 24 W N 4.367 125.667 121.300 -0.000 0.000 2.079 24 W HA 0.268 4.937 4.660 0.014 0.000 0.354 24 W C -1.998 174.522 176.519 0.002 0.000 1.302 24 W CA -2.163 55.175 57.345 -0.012 0.000 1.281 24 W CB -1.009 28.428 29.460 -0.038 0.000 1.165 24 W HN 0.546 nan 8.180 nan 0.000 0.603 25 P HA 0.181 nan 4.420 nan 0.000 0.271 25 P C -0.293 177.096 177.300 0.149 0.000 1.216 25 P CA 0.249 63.435 63.100 0.143 0.000 0.771 25 P CB 0.574 32.334 31.700 0.101 0.000 0.864 26 L N 1.347 122.627 121.223 0.095 0.000 2.301 26 L HA 0.488 4.837 4.340 0.014 0.000 0.264 26 L C 0.527 177.413 176.870 0.026 0.000 1.016 26 L CA -0.827 54.056 54.840 0.072 0.000 0.821 26 L CB 1.909 43.999 42.059 0.051 0.000 1.346 26 L HN 0.202 nan 8.230 nan 0.000 0.429 27 T N -0.135 114.417 114.554 -0.003 0.000 2.910 27 T HA 0.053 4.412 4.350 0.014 0.000 0.293 27 T C 0.830 175.502 174.700 -0.046 0.000 1.015 27 T CA -0.485 61.604 62.100 -0.018 0.000 1.094 27 T CB 1.229 70.083 68.868 -0.023 0.000 0.968 27 T HN 0.476 nan 8.240 nan 0.000 0.521 28 E N 1.377 121.561 120.200 -0.028 0.000 2.209 28 E HA -0.153 4.205 4.350 0.014 0.000 0.196 28 E C 1.992 178.555 176.600 -0.063 0.000 0.993 28 E CA 0.928 57.308 56.400 -0.034 0.000 0.819 28 E CB -0.095 29.597 29.700 -0.014 0.000 0.745 28 E HN 0.813 nan 8.360 nan 0.000 0.477 29 E N 1.141 121.299 120.200 -0.070 0.000 2.028 29 E HA -0.188 4.171 4.350 0.014 0.000 0.191 29 E C 1.634 178.056 176.600 -0.297 0.000 0.988 29 E CA 1.091 57.429 56.400 -0.103 0.000 0.799 29 E CB 0.018 29.707 29.700 -0.019 0.000 0.755 29 E HN 0.119 nan 8.360 nan 0.000 0.447 30 K N 0.234 120.412 120.400 -0.371 0.000 2.211 30 K HA -0.067 4.262 4.320 0.014 0.000 0.203 30 K C 2.245 178.640 176.600 -0.340 0.000 1.050 30 K CA 1.087 57.035 56.287 -0.564 0.000 0.945 30 K CB -0.071 32.179 32.500 -0.417 0.000 0.732 30 K HN 0.270 nan 8.250 nan 0.000 0.451 31 I N 1.263 121.721 120.570 -0.186 0.000 2.179 31 I HA -0.307 3.872 4.170 0.014 0.000 0.242 31 I C 2.094 178.144 176.117 -0.112 0.000 1.088 31 I CA 1.382 62.618 61.300 -0.107 0.000 1.357 31 I CB -0.192 37.775 38.000 -0.055 0.000 1.051 31 I HN 0.123 nan 8.210 nan 0.000 0.409 32 K N 0.988 121.316 120.400 -0.121 0.000 2.009 32 K HA -0.211 4.118 4.320 0.014 0.000 0.210 32 K C 2.286 178.817 176.600 -0.114 0.000 1.049 32 K CA 1.736 57.969 56.287 -0.090 0.000 0.929 32 K CB -0.399 32.061 32.500 -0.068 0.000 0.714 32 K HN 0.318 nan 8.250 nan 0.000 0.440 33 A N 1.725 124.407 122.820 -0.230 0.000 1.859 33 A HA -0.208 4.121 4.320 0.014 0.000 0.217 33 A C 2.203 179.706 177.584 -0.135 0.000 1.198 33 A CA 1.603 53.500 52.037 -0.233 0.000 0.629 33 A CB -0.939 17.648 19.000 -0.688 0.000 0.830 33 A HN 0.193 nan 8.150 nan 0.000 0.446 34 L N -0.554 120.571 121.223 -0.164 0.000 2.012 34 L HA -0.210 4.138 4.340 0.014 0.000 0.210 34 L C 2.577 179.411 176.870 -0.061 0.000 1.073 34 L CA 1.511 56.293 54.840 -0.097 0.000 0.748 34 L CB -0.825 41.191 42.059 -0.072 0.000 0.891 34 L HN 0.275 nan 8.230 nan 0.000 0.431 35 V N -0.031 119.859 119.914 -0.040 0.000 2.324 35 V HA -0.340 3.789 4.120 0.014 0.000 0.250 35 V C 2.500 178.582 176.094 -0.021 0.000 1.060 35 V CA 2.139 64.435 62.300 -0.007 0.000 1.042 35 V CB -0.516 31.311 31.823 0.006 0.000 0.650 35 V HN 0.516 nan 8.190 nan 0.000 0.450 36 E N 0.052 120.236 120.200 -0.027 0.000 2.017 36 E HA -0.211 4.148 4.350 0.014 0.000 0.193 36 E C 2.225 178.802 176.600 -0.039 0.000 0.997 36 E CA 1.805 58.193 56.400 -0.019 0.000 0.804 36 E CB -0.180 29.518 29.700 -0.003 0.000 0.757 36 E HN 0.594 nan 8.360 nan 0.000 0.448 37 I N 0.711 121.251 120.570 -0.050 0.000 2.118 37 I HA -0.388 3.791 4.170 0.014 0.000 0.241 37 I C 2.661 178.701 176.117 -0.129 0.000 1.070 37 I CA 1.046 62.299 61.300 -0.079 0.000 1.327 37 I CB -0.456 37.498 38.000 -0.076 0.000 1.034 37 I HN 0.362 nan 8.210 nan 0.000 0.405 38 C N 0.213 119.418 119.300 -0.159 0.000 2.435 38 C HA -0.128 4.341 4.460 0.014 0.000 0.279 38 C C 3.042 177.888 174.990 -0.241 0.000 1.321 38 C CA 1.362 60.203 59.018 -0.296 0.000 1.752 38 C CB -1.110 26.356 27.740 -0.458 0.000 1.959 38 C HN 0.531 nan 8.230 nan 0.000 0.500 39 T N 0.517 115.013 114.554 -0.096 0.000 2.737 39 T HA -0.173 4.186 4.350 0.014 0.000 0.265 39 T C 1.720 176.399 174.700 -0.036 0.000 1.038 39 T CA 1.876 63.966 62.100 -0.017 0.000 1.144 39 T CB -0.306 68.570 68.868 0.013 0.000 0.866 39 T HN 0.639 nan 8.240 nan 0.000 0.434 40 E N 1.461 121.629 120.200 -0.054 0.000 2.070 40 E HA -0.155 4.204 4.350 0.014 0.000 0.197 40 E C 2.104 178.662 176.600 -0.070 0.000 1.004 40 E CA 1.601 57.968 56.400 -0.054 0.000 0.805 40 E CB -0.433 29.229 29.700 -0.063 0.000 0.744 40 E HN 0.468 nan 8.360 nan 0.000 0.451 41 M N -0.011 119.520 119.600 -0.114 0.000 2.149 41 M HA -0.178 4.310 4.480 0.014 0.000 0.261 41 M C 2.467 178.719 176.300 -0.081 0.000 1.064 41 M CA 2.050 57.270 55.300 -0.133 0.000 1.102 41 M CB -0.402 32.071 32.600 -0.212 0.000 1.369 41 M HN 0.268 nan 8.290 nan 0.000 0.408 42 E N 0.824 120.989 120.200 -0.058 0.000 2.072 42 E HA -0.229 4.130 4.350 0.014 0.000 0.190 42 E C 1.937 178.548 176.600 0.018 0.000 0.982 42 E CA 1.208 57.620 56.400 0.020 0.000 0.803 42 E CB 0.089 29.858 29.700 0.115 0.000 0.755 42 E HN 0.289 nan 8.360 nan 0.000 0.453 43 K N 0.642 121.045 120.400 0.005 0.000 2.209 43 K HA -0.144 4.185 4.320 0.014 0.000 0.204 43 K C 1.304 177.907 176.600 0.005 0.000 1.048 43 K CA 1.518 57.809 56.287 0.006 0.000 0.940 43 K CB 0.153 32.653 32.500 -0.001 0.000 0.729 43 K HN 0.164 nan 8.250 nan 0.000 0.451 44 E N -1.465 118.733 120.200 -0.003 0.000 2.479 44 E HA 0.109 4.467 4.350 0.014 0.000 0.193 44 E C 0.770 177.385 176.600 0.024 0.000 1.049 44 E CA 0.348 56.752 56.400 0.006 0.000 0.870 44 E CB 0.572 30.266 29.700 -0.010 0.000 0.944 44 E HN 0.504 nan 8.360 nan 0.000 0.492 45 G N 2.081 110.897 108.800 0.026 0.000 2.184 45 G HA2 -0.392 3.577 3.960 0.014 0.000 0.264 45 G HA3 -0.392 3.577 3.960 0.014 0.000 0.264 45 G C 0.994 175.930 174.900 0.061 0.000 0.975 45 G CA 0.760 45.886 45.100 0.044 0.000 0.642 45 G HN 0.267 nan 8.290 nan 0.000 0.536 46 K N -0.040 120.392 120.400 0.052 0.000 2.209 46 K HA 0.131 4.459 4.320 0.014 0.000 0.204 46 K C 1.493 178.123 176.600 0.050 0.000 1.048 46 K CA 1.527 57.869 56.287 0.093 0.000 0.940 46 K CB -0.073 32.467 32.500 0.067 0.000 0.729 46 K HN 0.840 nan 8.250 nan 0.000 0.451 47 I N -4.350 116.212 120.570 -0.013 0.000 3.279 47 I HA 0.400 4.578 4.170 0.014 0.000 0.315 47 I C -1.169 174.997 176.117 0.082 0.000 1.187 47 I CA -1.134 60.157 61.300 -0.016 0.000 0.953 47 I CB 2.579 40.493 38.000 -0.143 0.000 1.279 47 I HN -0.368 nan 8.210 nan 0.000 0.465 48 S N 1.048 116.828 115.700 0.134 0.000 2.572 48 S HA 0.377 4.856 4.470 0.014 0.000 0.274 48 S C -0.912 173.691 174.600 0.006 0.000 1.150 48 S CA -0.911 57.346 58.200 0.096 0.000 0.944 48 S CB 1.811 65.030 63.200 0.032 0.000 1.071 48 S HN 0.493 nan 8.310 nan 0.000 0.479 49 K N 2.437 122.744 120.400 -0.154 0.000 2.485 49 K HA 0.248 4.577 4.320 0.014 0.000 0.277 49 K C 0.091 176.522 176.600 -0.283 0.000 0.990 49 K CA 0.349 56.343 56.287 -0.488 0.000 0.994 49 K CB 0.122 32.350 32.500 -0.453 0.000 0.906 49 K HN 0.662 nan 8.250 nan 0.000 0.488 50 I N -2.116 118.271 120.570 -0.306 0.000 3.002 50 I HA 0.548 4.726 4.170 0.014 0.000 0.310 50 I C 0.243 176.255 176.117 -0.175 0.000 1.087 50 I CA -1.172 60.014 61.300 -0.189 0.000 1.017 50 I CB 1.895 39.808 38.000 -0.146 0.000 1.226 50 I HN 0.508 nan 8.210 nan 0.000 0.443 51 G N 1.752 110.476 108.800 -0.126 0.000 2.572 51 G HA2 0.460 4.429 3.960 0.014 0.000 0.261 51 G HA3 0.460 4.429 3.960 0.014 0.000 0.261 51 G C -2.137 172.700 174.900 -0.106 0.000 1.197 51 G CA -1.328 43.706 45.100 -0.109 0.000 0.870 51 G HN 0.592 nan 8.290 nan 0.000 0.548 52 P HA -0.005 nan 4.420 nan 0.000 0.244 52 P C 1.271 178.519 177.300 -0.086 0.000 1.211 52 P CA 0.373 63.419 63.100 -0.090 0.000 0.760 52 P CB 0.339 31.992 31.700 -0.078 0.000 0.961 53 E N 0.295 120.446 120.200 -0.082 0.000 2.204 53 E HA -0.152 4.206 4.350 0.014 0.000 0.194 53 E C 0.481 177.024 176.600 -0.094 0.000 0.989 53 E CA 0.518 56.872 56.400 -0.078 0.000 0.824 53 E CB -0.221 29.440 29.700 -0.065 0.000 0.756 53 E HN 0.129 nan 8.360 nan 0.000 0.477 54 N N 1.523 120.166 118.700 -0.094 0.000 2.406 54 N HA 0.049 4.797 4.740 0.014 0.000 0.251 54 N C -1.769 173.648 175.510 -0.156 0.000 1.069 54 N CA -1.495 51.496 53.050 -0.099 0.000 0.947 54 N CB 1.486 39.950 38.487 -0.040 0.000 1.111 54 N HN 0.039 nan 8.380 nan 0.000 0.497 55 P HA 0.025 nan 4.420 nan 0.000 0.249 55 P C -0.423 176.659 177.300 -0.363 0.000 1.229 55 P CA 0.314 63.194 63.100 -0.366 0.000 0.788 55 P CB 0.152 31.570 31.700 -0.469 0.000 1.072 56 Y N 1.043 121.338 120.300 -0.008 0.000 2.316 56 Y HA 0.479 5.038 4.550 0.014 0.000 0.324 56 Y C 0.946 176.864 175.900 0.030 0.000 1.267 56 Y CA -0.250 57.869 58.100 0.031 0.000 1.311 56 Y CB 0.401 38.893 38.460 0.052 0.000 1.267 56 Y HN -0.104 nan 8.280 nan 0.000 0.516 57 N N -0.910 117.926 118.700 0.226 0.000 2.647 57 N HA 0.369 5.118 4.740 0.014 0.000 0.259 57 N C -1.911 173.673 175.510 0.123 0.000 1.098 57 N CA -0.391 52.744 53.050 0.141 0.000 0.984 57 N CB 1.534 40.055 38.487 0.057 0.000 1.683 57 N HN 0.544 nan 8.380 nan 0.000 0.501 58 T N 3.035 117.654 114.554 0.108 0.000 2.848 58 T HA 0.557 4.916 4.350 0.014 0.000 0.285 58 T C -2.721 171.896 174.700 -0.138 0.000 0.995 58 T CA -1.027 61.077 62.100 0.006 0.000 0.970 58 T CB 1.933 70.827 68.868 0.042 0.000 0.976 58 T HN 0.285 nan 8.240 nan 0.000 0.441 59 P HA 0.335 nan 4.420 nan 0.000 0.270 59 P C -1.124 175.868 177.300 -0.514 0.000 1.223 59 P CA -0.348 62.340 63.100 -0.687 0.000 0.785 59 P CB 0.581 31.482 31.700 -1.330 0.000 0.923 60 V N 2.071 121.715 119.914 -0.451 0.000 2.971 60 V HA 0.686 4.814 4.120 0.014 0.000 0.309 60 V C -0.398 175.824 176.094 0.214 0.000 1.130 60 V CA -0.535 61.722 62.300 -0.070 0.000 0.964 60 V CB 1.603 33.358 31.823 -0.114 0.000 1.029 60 V HN 0.576 nan 8.190 nan 0.000 0.427 61 F N 0.510 120.454 119.950 -0.011 0.000 2.711 61 F HA 0.985 5.521 4.527 0.014 0.000 0.313 61 F C -0.319 175.530 175.800 0.083 0.000 1.141 61 F CA -1.315 56.774 58.000 0.148 0.000 0.941 61 F CB 1.779 41.053 39.000 0.457 0.000 1.349 61 F HN 0.646 nan 8.300 nan 0.000 0.464 62 A N 1.843 124.702 122.820 0.064 0.000 2.317 62 A HA 0.859 5.188 4.320 0.014 0.000 0.327 62 A C -1.307 176.387 177.584 0.182 0.000 1.178 62 A CA -0.660 51.367 52.037 -0.016 0.000 0.817 62 A CB 0.990 19.840 19.000 -0.250 0.000 1.189 62 A HN 0.609 nan 8.150 nan 0.000 0.489 63 I N 1.150 121.844 120.570 0.207 0.000 2.769 63 I HA 0.360 4.539 4.170 0.014 0.000 0.298 63 I C -0.321 175.894 176.117 0.164 0.000 1.128 63 I CA -0.399 61.019 61.300 0.196 0.000 1.031 63 I CB 2.648 40.637 38.000 -0.019 0.000 1.235 63 I HN 0.700 nan 8.210 nan 0.000 0.423 64 K N 3.965 124.348 120.400 -0.029 0.000 2.367 64 K HA 0.586 4.914 4.320 0.014 0.000 0.263 64 K C -0.705 175.817 176.600 -0.129 0.000 1.000 64 K CA -0.902 55.245 56.287 -0.233 0.000 0.891 64 K CB 1.832 33.999 32.500 -0.555 0.000 1.117 64 K HN 0.371 nan 8.250 nan 0.000 0.443 65 K N 2.185 122.528 120.400 -0.094 0.000 2.258 65 K HA 0.039 4.367 4.320 0.014 0.000 0.264 65 K C 0.669 177.224 176.600 -0.076 0.000 1.007 65 K CA -0.470 55.779 56.287 -0.063 0.000 0.941 65 K CB 0.624 33.098 32.500 -0.044 0.000 0.966 65 K HN 0.454 nan 8.250 nan 0.000 0.480 66 K N 1.496 121.863 120.400 -0.054 0.000 2.250 66 K HA -0.307 4.021 4.320 0.014 0.000 0.217 66 K C 1.151 177.713 176.600 -0.063 0.000 1.010 66 K CA 2.566 58.822 56.287 -0.051 0.000 0.937 66 K CB -0.431 32.049 32.500 -0.034 0.000 0.892 66 K HN 0.731 nan 8.250 nan 0.000 0.481 67 D N -0.396 119.965 120.400 -0.065 0.000 2.369 67 D HA 0.056 4.704 4.640 0.014 0.000 0.211 67 D C -0.478 175.771 176.300 -0.084 0.000 1.077 67 D CA -0.008 53.952 54.000 -0.066 0.000 0.842 67 D CB 0.536 41.305 40.800 -0.050 0.000 0.947 67 D HN 0.071 nan 8.370 nan 0.000 0.509 68 S N -1.536 114.096 115.700 -0.113 0.000 2.536 68 S HA 0.344 4.822 4.470 0.014 0.000 0.287 68 S C 0.079 174.556 174.600 -0.206 0.000 1.101 68 S CA -0.659 57.463 58.200 -0.131 0.000 0.950 68 S CB 1.634 64.770 63.200 -0.108 0.000 1.056 68 S HN -0.021 nan 8.310 nan 0.000 0.481 69 T N 3.386 117.825 114.554 -0.192 0.000 3.406 69 T HA 0.198 4.557 4.350 0.014 0.000 0.244 69 T C 0.159 174.684 174.700 -0.293 0.000 0.949 69 T CA 0.290 62.234 62.100 -0.260 0.000 0.926 69 T CB -0.621 68.152 68.868 -0.158 0.000 1.089 69 T HN 0.398 nan 8.240 nan 0.000 0.604 70 K N 0.247 120.468 120.400 -0.299 0.000 2.281 70 K HA 0.514 4.842 4.320 0.014 0.000 0.242 70 K C -1.465 174.956 176.600 -0.298 0.000 0.971 70 K CA -0.968 55.202 56.287 -0.194 0.000 0.834 70 K CB 1.452 33.902 32.500 -0.083 0.000 1.181 70 K HN 0.164 nan 8.250 nan 0.000 0.435 71 W N 2.126 123.404 121.300 -0.037 0.000 2.551 71 W HA 0.457 5.126 4.660 0.014 0.000 0.330 71 W C 0.108 176.587 176.519 -0.067 0.000 1.063 71 W CA -0.634 56.683 57.345 -0.046 0.000 1.222 71 W CB 1.362 30.798 29.460 -0.039 0.000 1.349 71 W HN 0.331 nan 8.180 nan 0.000 0.536 72 R N 2.864 123.490 120.500 0.210 0.000 2.589 72 R HA 0.364 4.712 4.340 0.014 0.000 0.293 72 R C -0.645 175.662 176.300 0.013 0.000 0.963 72 R CA -0.954 55.183 56.100 0.061 0.000 0.905 72 R CB 1.388 31.690 30.300 0.004 0.000 1.144 72 R HN 0.518 nan 8.270 nan 0.000 0.459 73 K N 4.313 124.679 120.400 -0.058 0.000 2.211 73 K HA 0.284 4.612 4.320 0.014 0.000 0.275 73 K C -1.425 175.057 176.600 -0.196 0.000 1.024 73 K CA -0.527 55.679 56.287 -0.135 0.000 0.887 73 K CB 0.872 33.293 32.500 -0.132 0.000 1.084 73 K HN 0.273 nan 8.250 nan 0.000 0.463 74 L N 4.601 125.592 121.223 -0.387 0.000 2.362 74 L HA 0.410 4.759 4.340 0.014 0.000 0.275 74 L C -1.257 175.509 176.870 -0.173 0.000 0.998 74 L CA -0.668 53.908 54.840 -0.441 0.000 0.820 74 L CB 2.193 43.592 42.059 -1.100 0.000 1.270 74 L HN 0.420 nan 8.230 nan 0.000 0.415 75 V N 1.990 121.868 119.914 -0.060 0.000 2.487 75 V HA 0.350 4.479 4.120 0.014 0.000 0.298 75 V C -0.708 175.223 176.094 -0.271 0.000 1.028 75 V CA -0.820 61.324 62.300 -0.259 0.000 0.860 75 V CB 1.771 33.209 31.823 -0.642 0.000 0.991 75 V HN 0.595 nan 8.190 nan 0.000 0.427 76 D N 3.270 123.577 120.400 -0.155 0.000 2.374 76 D HA 0.291 4.939 4.640 0.014 0.000 0.240 76 D C 0.214 176.422 176.300 -0.153 0.000 1.229 76 D CA 0.009 53.988 54.000 -0.035 0.000 0.895 76 D CB 0.440 41.286 40.800 0.077 0.000 1.046 76 D HN 0.448 nan 8.370 nan 0.000 0.498 77 F N 2.287 122.344 119.950 0.177 0.000 2.660 77 F HA 0.219 4.754 4.527 0.014 0.000 0.302 77 F C 2.091 177.996 175.800 0.175 0.000 1.103 77 F CA -0.493 57.619 58.000 0.188 0.000 1.340 77 F CB 0.268 39.417 39.000 0.249 0.000 1.048 77 F HN 0.212 nan 8.300 nan 0.000 0.551 78 R N 0.412 121.078 120.500 0.277 0.000 2.113 78 R HA -0.251 4.098 4.340 0.014 0.000 0.244 78 R C 1.955 178.370 176.300 0.191 0.000 1.142 78 R CA 1.965 58.186 56.100 0.202 0.000 0.953 78 R CB -0.388 30.000 30.300 0.147 0.000 0.860 78 R HN 0.181 nan 8.270 nan 0.000 0.438 79 E N 0.867 121.180 120.200 0.189 0.000 2.031 79 E HA -0.159 4.199 4.350 0.014 0.000 0.193 79 E C 1.786 178.501 176.600 0.192 0.000 0.994 79 E CA 0.888 57.387 56.400 0.165 0.000 0.800 79 E CB -0.289 29.499 29.700 0.146 0.000 0.752 79 E HN 0.103 nan 8.360 nan 0.000 0.447 80 L N 1.127 122.516 121.223 0.278 0.000 2.042 80 L HA -0.191 4.158 4.340 0.014 0.000 0.210 80 L C 1.522 178.579 176.870 0.311 0.000 1.076 80 L CA 1.856 56.882 54.840 0.309 0.000 0.749 80 L CB -0.843 41.490 42.059 0.457 0.000 0.893 80 L HN 0.132 nan 8.230 nan 0.000 0.432 81 N N -0.032 118.850 118.700 0.304 0.000 2.166 81 N HA -0.177 4.572 4.740 0.014 0.000 0.186 81 N C 1.718 177.290 175.510 0.103 0.000 1.019 81 N CA 1.297 54.457 53.050 0.183 0.000 0.856 81 N CB -0.253 38.320 38.487 0.143 0.000 0.993 81 N HN 0.445 nan 8.380 nan 0.000 0.426 82 K N 0.415 120.878 120.400 0.105 0.000 2.283 82 K HA 0.058 4.386 4.320 0.014 0.000 0.202 82 K C 1.518 178.147 176.600 0.049 0.000 1.048 82 K CA 0.667 56.991 56.287 0.062 0.000 0.948 82 K CB 0.134 32.673 32.500 0.065 0.000 0.742 82 K HN 0.169 nan 8.250 nan 0.000 0.458 83 R N -0.114 120.431 120.500 0.076 0.000 2.334 83 R HA 0.086 4.434 4.340 0.014 0.000 0.212 83 R C 0.079 176.412 176.300 0.056 0.000 0.897 83 R CA 0.177 56.305 56.100 0.046 0.000 1.056 83 R CB 0.737 31.055 30.300 0.029 0.000 1.046 83 R HN -0.044 nan 8.270 nan 0.000 0.513 84 T N 2.358 116.975 114.554 0.106 0.000 2.845 84 T HA 0.081 4.439 4.350 0.014 0.000 0.288 84 T C -0.024 174.605 174.700 -0.119 0.000 0.980 84 T CA -0.565 61.599 62.100 0.106 0.000 1.071 84 T CB 1.453 70.465 68.868 0.241 0.000 0.941 84 T HN 0.218 nan 8.240 nan 0.000 0.487 85 Q N 2.667 122.324 119.800 -0.239 0.000 2.469 85 Q HA 0.056 4.404 4.340 0.014 0.000 0.279 85 Q C -0.645 174.936 176.000 -0.697 0.000 1.097 85 Q CA -0.006 55.550 55.803 -0.411 0.000 0.951 85 Q CB 0.415 28.881 28.738 -0.453 0.000 1.297 85 Q HN 0.474 nan 8.270 nan 0.000 0.465 86 D N 0.952 121.043 120.400 -0.514 0.000 2.339 86 D HA 0.268 4.916 4.640 0.014 0.000 0.245 86 D C -0.640 175.265 176.300 -0.659 0.000 1.115 86 D CA 0.179 53.908 54.000 -0.452 0.000 0.917 86 D CB 0.512 41.186 40.800 -0.211 0.000 1.192 86 D HN 0.367 nan 8.370 nan 0.000 0.428 87 F N -0.351 119.524 119.950 -0.125 0.000 2.639 87 F HA 0.281 4.816 4.527 0.014 0.000 0.339 87 F C 0.372 176.171 175.800 -0.000 0.000 1.071 87 F CA -1.202 56.749 58.000 -0.081 0.000 0.994 87 F CB 1.103 40.000 39.000 -0.172 0.000 1.341 87 F HN 0.277 nan 8.300 nan 0.000 0.498 88 W N 3.370 124.734 121.300 0.106 0.000 2.253 88 W HA 0.174 4.842 4.660 0.014 0.000 0.322 88 W C -0.198 176.328 176.519 0.012 0.000 1.342 88 W CA -0.669 56.691 57.345 0.024 0.000 1.218 88 W CB 0.678 30.141 29.460 0.005 0.000 1.205 88 W HN 0.694 nan 8.180 nan 0.000 0.551 89 E N 2.782 122.394 120.200 -0.980 0.000 2.568 89 E HA 0.062 4.420 4.350 0.014 0.000 0.262 89 E C -0.290 175.990 176.600 -0.533 0.000 0.961 89 E CA -0.322 55.638 56.400 -0.735 0.000 0.945 89 E CB 0.412 29.607 29.700 -0.842 0.000 0.924 89 E HN 0.186 nan 8.360 nan 0.000 0.467 90 V N 2.936 122.671 119.914 -0.298 0.000 3.051 90 V HA -0.089 4.040 4.120 0.014 0.000 0.306 90 V C 1.057 177.048 176.094 -0.172 0.000 1.083 90 V CA -0.484 61.698 62.300 -0.197 0.000 1.104 90 V CB 0.903 32.626 31.823 -0.167 0.000 1.027 90 V HN 0.784 nan 8.190 nan 0.000 0.483 91 Q N 1.752 121.494 119.800 -0.098 0.000 2.814 91 Q HA -0.107 4.242 4.340 0.014 0.000 0.310 91 Q C 0.686 176.674 176.000 -0.020 0.000 1.277 91 Q CA 0.114 55.902 55.803 -0.026 0.000 1.082 91 Q CB -0.090 28.665 28.738 0.028 0.000 1.242 91 Q HN 0.537 nan 8.270 nan 0.000 0.464 92 L N 1.064 122.254 121.223 -0.054 0.000 2.418 92 L HA 0.062 4.410 4.340 0.014 0.000 0.218 92 L C 1.068 177.955 176.870 0.029 0.000 1.125 92 L CA 0.991 55.807 54.840 -0.039 0.000 0.835 92 L CB -0.456 41.544 42.059 -0.098 0.000 0.953 92 L HN 0.413 nan 8.230 nan 0.000 0.454 93 G N 0.322 109.159 108.800 0.061 0.000 2.389 93 G HA2 0.569 4.538 3.960 0.014 0.000 0.328 93 G HA3 0.569 4.538 3.960 0.014 0.000 0.328 93 G C -0.544 174.461 174.900 0.174 0.000 1.133 93 G CA -0.332 44.824 45.100 0.094 0.000 0.891 93 G HN 0.153 nan 8.290 nan 0.000 0.485 94 I N -0.661 120.023 120.570 0.189 0.000 3.042 94 I HA 0.719 4.897 4.170 0.014 0.000 0.310 94 I C -2.718 173.500 176.117 0.168 0.000 1.117 94 I CA -2.841 58.635 61.300 0.293 0.000 1.003 94 I CB 2.275 40.531 38.000 0.427 0.000 1.228 94 I HN 0.191 nan 8.210 nan 0.000 0.443 95 P HA 0.230 nan 4.420 nan 0.000 0.282 95 P C -1.146 176.138 177.300 -0.026 0.000 1.262 95 P CA 0.135 63.162 63.100 -0.122 0.000 0.773 95 P CB 0.255 31.650 31.700 -0.509 0.000 0.879 96 H N 5.274 124.215 119.070 -0.215 0.000 2.580 96 H HA 0.143 4.708 4.556 0.014 0.000 0.322 96 H C -1.660 173.366 175.328 -0.502 0.000 1.082 96 H CA -1.969 53.885 56.048 -0.324 0.000 1.383 96 H CB 1.158 30.727 29.762 -0.322 0.000 1.450 96 H HN 0.225 nan 8.280 nan 0.000 0.505 97 P HA -0.219 nan 4.420 nan 0.000 0.220 97 P C 0.995 177.958 177.300 -0.562 0.000 1.155 97 P CA 2.499 65.104 63.100 -0.826 0.000 0.880 97 P CB -0.007 30.795 31.700 -1.497 0.000 0.790 98 A N -1.003 121.517 122.820 -0.500 0.000 2.216 98 A HA 0.023 4.352 4.320 0.014 0.000 0.214 98 A C 2.249 179.967 177.584 0.224 0.000 1.160 98 A CA 1.605 53.615 52.037 -0.045 0.000 0.725 98 A CB -1.451 17.662 19.000 0.189 0.000 0.784 98 A HN 0.326 nan 8.150 nan 0.000 0.472 99 G N -0.501 108.273 108.800 -0.043 0.000 2.539 99 G HA2 0.269 4.237 3.960 0.014 0.000 0.215 99 G HA3 0.269 4.237 3.960 0.014 0.000 0.215 99 G C 0.700 175.671 174.900 0.120 0.000 1.141 99 G CA -0.095 44.935 45.100 -0.116 0.000 0.806 99 G HN 0.431 nan 8.290 nan 0.000 0.533 100 L N -0.019 121.249 121.223 0.075 0.000 2.476 100 L HA 0.378 4.726 4.340 0.014 0.000 0.264 100 L C 0.018 176.950 176.870 0.104 0.000 1.224 100 L CA -0.235 54.599 54.840 -0.010 0.000 0.821 100 L CB 0.446 42.338 42.059 -0.278 0.000 1.101 100 L HN -0.106 nan 8.230 nan 0.000 0.488 101 K N 0.646 121.011 120.400 -0.058 0.000 2.207 101 K HA 0.308 4.636 4.320 0.014 0.000 0.255 101 K C -0.731 175.730 176.600 -0.232 0.000 0.941 101 K CA -0.818 55.452 56.287 -0.029 0.000 0.825 101 K CB 1.586 34.078 32.500 -0.014 0.000 1.119 101 K HN 0.397 nan 8.250 nan 0.000 0.430 102 K N 1.669 121.999 120.400 -0.116 0.000 2.276 102 K HA 0.237 4.565 4.320 0.014 0.000 0.259 102 K C -0.381 176.153 176.600 -0.110 0.000 1.001 102 K CA -0.287 55.905 56.287 -0.159 0.000 0.927 102 K CB 0.537 33.142 32.500 0.175 0.000 0.969 102 K HN 0.147 nan 8.250 nan 0.000 0.490 103 K N 1.611 121.955 120.400 -0.094 0.000 2.477 103 K HA 0.198 4.526 4.320 0.014 0.000 0.255 103 K C 0.067 176.639 176.600 -0.047 0.000 0.952 103 K CA -0.850 55.401 56.287 -0.060 0.000 0.826 103 K CB 1.803 34.264 32.500 -0.066 0.000 1.331 103 K HN 0.546 nan 8.250 nan 0.000 0.437 104 K N 0.547 120.914 120.400 -0.055 0.000 2.155 104 K HA 0.042 4.371 4.320 0.014 0.000 0.203 104 K C 0.087 176.604 176.600 -0.139 0.000 1.052 104 K CA 0.969 57.217 56.287 -0.066 0.000 0.948 104 K CB 0.252 32.726 32.500 -0.044 0.000 0.728 104 K HN 0.512 nan 8.250 nan 0.000 0.448 105 S N -0.640 114.894 115.700 -0.278 0.000 2.546 105 S HA 0.662 5.140 4.470 0.014 0.000 0.274 105 S C -1.275 173.077 174.600 -0.414 0.000 1.121 105 S CA -1.138 56.761 58.200 -0.501 0.000 0.887 105 S CB 2.344 64.886 63.200 -1.097 0.000 1.094 105 S HN 0.210 nan 8.310 nan 0.000 0.474 106 A N 1.370 124.114 122.820 -0.126 0.000 2.414 106 A HA 0.920 5.249 4.320 0.014 0.000 0.306 106 A C -0.704 177.122 177.584 0.403 0.000 1.054 106 A CA -0.739 51.427 52.037 0.215 0.000 0.724 106 A CB 1.711 20.939 19.000 0.380 0.000 1.267 106 A HN 0.643 nan 8.150 nan 0.000 0.418 107 T N 0.962 115.803 114.554 0.478 0.000 3.032 107 T HA 0.457 4.816 4.350 0.014 0.000 0.312 107 T C -1.419 173.357 174.700 0.126 0.000 1.078 107 T CA -0.350 61.991 62.100 0.402 0.000 1.028 107 T CB 1.459 70.523 68.868 0.327 0.000 1.091 107 T HN 1.137 nan 8.240 nan 0.000 0.457 108 V N 4.898 124.806 119.914 -0.009 0.000 2.435 108 V HA 0.702 4.831 4.120 0.014 0.000 0.290 108 V C -1.445 174.503 176.094 -0.243 0.000 1.030 108 V CA -0.762 61.252 62.300 -0.477 0.000 0.881 108 V CB 1.063 32.331 31.823 -0.925 0.000 0.983 108 V HN 0.670 nan 8.190 nan 0.000 0.445 109 L N 5.929 126.993 121.223 -0.266 0.000 2.316 109 L HA 0.512 4.861 4.340 0.014 0.000 0.280 109 L C -0.258 176.537 176.870 -0.126 0.000 1.006 109 L CA -0.290 54.468 54.840 -0.136 0.000 0.836 109 L CB 1.153 43.153 42.059 -0.099 0.000 1.221 109 L HN 0.713 nan 8.230 nan 0.000 0.418 110 D N 2.278 122.631 120.400 -0.078 0.000 2.383 110 D HA 0.146 4.795 4.640 0.014 0.000 0.252 110 D C -0.423 175.865 176.300 -0.020 0.000 1.166 110 D CA 0.017 53.989 54.000 -0.047 0.000 0.879 110 D CB 1.156 41.943 40.800 -0.022 0.000 1.164 110 D HN 0.193 nan 8.370 nan 0.000 0.462 111 V N 4.891 124.802 119.914 -0.006 0.000 2.322 111 V HA 0.402 4.530 4.120 0.014 0.000 0.258 111 V C 1.272 177.350 176.094 -0.027 0.000 1.074 111 V CA -0.547 61.761 62.300 0.014 0.000 0.909 111 V CB 0.589 32.469 31.823 0.094 0.000 1.090 111 V HN 0.664 nan 8.190 nan 0.000 0.486 112 G N 2.720 111.514 108.800 -0.010 0.000 2.441 112 G HA2 0.322 4.290 3.960 0.014 0.000 0.243 112 G HA3 0.322 4.290 3.960 0.014 0.000 0.243 112 G C 0.084 174.979 174.900 -0.009 0.000 1.281 112 G CA -0.176 44.915 45.100 -0.014 0.000 0.854 112 G HN 0.839 nan 8.290 nan 0.000 0.560 113 D N -0.165 120.234 120.400 -0.003 0.000 2.735 113 D HA -0.157 4.491 4.640 0.014 0.000 0.235 113 D C 1.478 177.756 176.300 -0.037 0.000 1.175 113 D CA 0.971 55.019 54.000 0.080 0.000 0.683 113 D CB -0.853 40.037 40.800 0.150 0.000 1.008 113 D HN 0.691 nan 8.370 nan 0.000 0.416 114 A N 0.329 122.973 122.820 -0.294 0.000 1.848 114 A HA -0.208 4.121 4.320 0.014 0.000 0.211 114 A C 1.832 179.163 177.584 -0.422 0.000 1.225 114 A CA 1.685 53.378 52.037 -0.574 0.000 0.637 114 A CB -1.051 17.231 19.000 -1.198 0.000 0.867 114 A HN 0.606 nan 8.150 nan 0.000 0.463 115 Y N -1.439 118.411 120.300 -0.749 0.000 2.132 115 Y HA -0.307 4.252 4.550 0.014 0.000 0.280 115 Y C 2.194 177.894 175.900 -0.333 0.000 1.193 115 Y CA 0.993 58.755 58.100 -0.563 0.000 1.157 115 Y CB -0.599 37.426 38.460 -0.725 0.000 0.966 115 Y HN 0.340 nan 8.280 nan 0.000 0.511 116 F N -0.353 119.655 119.950 0.097 0.000 2.722 116 F HA -0.113 4.422 4.527 0.014 0.000 0.298 116 F C 1.716 177.574 175.800 0.098 0.000 1.175 116 F CA 0.715 58.779 58.000 0.106 0.000 1.462 116 F CB -0.427 38.615 39.000 0.069 0.000 1.111 116 F HN -0.137 nan 8.300 nan 0.000 0.592 117 S N -0.857 114.968 115.700 0.209 0.000 2.568 117 S HA 0.287 4.765 4.470 0.014 0.000 0.232 117 S C 0.133 174.844 174.600 0.186 0.000 0.975 117 S CA -0.096 58.218 58.200 0.189 0.000 0.949 117 S CB 0.263 63.566 63.200 0.172 0.000 0.829 117 S HN -0.089 nan 8.310 nan 0.000 0.479 118 V N 4.392 124.410 119.914 0.174 0.000 2.482 118 V HA 0.385 4.514 4.120 0.014 0.000 0.295 118 V C -2.404 173.766 176.094 0.126 0.000 1.026 118 V CA -2.271 60.120 62.300 0.152 0.000 0.856 118 V CB 1.955 33.874 31.823 0.160 0.000 1.001 118 V HN 0.084 nan 8.190 nan 0.000 0.424 119 P HA 0.115 nan 4.420 nan 0.000 0.269 119 P C -0.862 176.486 177.300 0.080 0.000 1.217 119 P CA -0.136 63.028 63.100 0.106 0.000 0.783 119 P CB 1.356 33.117 31.700 0.100 0.000 0.898 120 L N 1.180 122.448 121.223 0.076 0.000 2.346 120 L HA 0.456 4.804 4.340 0.014 0.000 0.274 120 L C -0.341 176.573 176.870 0.073 0.000 1.007 120 L CA -0.813 54.053 54.840 0.044 0.000 0.818 120 L CB 1.248 43.306 42.059 -0.001 0.000 1.284 120 L HN 0.176 nan 8.230 nan 0.000 0.424 121 D N 2.581 123.030 120.400 0.082 0.000 2.536 121 D HA -0.103 4.545 4.640 0.014 0.000 0.260 121 D C 1.192 177.577 176.300 0.142 0.000 1.270 121 D CA 0.869 54.938 54.000 0.116 0.000 0.934 121 D CB 0.674 41.553 40.800 0.132 0.000 1.129 121 D HN 0.739 nan 8.370 nan 0.000 0.533 122 E N 2.679 122.940 120.200 0.102 0.000 2.132 122 E HA -0.308 4.051 4.350 0.014 0.000 0.218 122 E C 1.018 177.669 176.600 0.085 0.000 1.058 122 E CA 2.296 58.745 56.400 0.082 0.000 0.882 122 E CB 0.083 29.821 29.700 0.064 0.000 0.774 122 E HN 0.598 nan 8.360 nan 0.000 0.467 123 D N -1.245 119.222 120.400 0.111 0.000 2.354 123 D HA -0.154 4.495 4.640 0.014 0.000 0.216 123 D C 1.384 177.783 176.300 0.165 0.000 0.970 123 D CA 0.681 54.750 54.000 0.115 0.000 0.905 123 D CB -0.119 40.767 40.800 0.142 0.000 0.903 123 D HN 0.239 nan 8.370 nan 0.000 0.508 124 F N 0.986 120.966 119.950 0.050 0.000 2.622 124 F HA 0.145 4.681 4.527 0.014 0.000 0.288 124 F C 2.075 177.875 175.800 -0.000 0.000 1.120 124 F CA -0.050 58.017 58.000 0.113 0.000 1.423 124 F CB 0.240 39.300 39.000 0.099 0.000 1.127 124 F HN -0.280 nan 8.300 nan 0.000 0.588 125 R N 1.139 121.661 120.500 0.036 0.000 2.140 125 R HA -0.276 4.073 4.340 0.014 0.000 0.250 125 R C 2.207 178.426 176.300 -0.135 0.000 1.150 125 R CA 2.274 58.362 56.100 -0.019 0.000 0.966 125 R CB -0.772 29.547 30.300 0.032 0.000 0.869 125 R HN 0.387 nan 8.270 nan 0.000 0.445 126 K N -0.011 120.230 120.400 -0.266 0.000 2.113 126 K HA -0.216 4.113 4.320 0.014 0.000 0.208 126 K C 1.387 177.731 176.600 -0.427 0.000 1.047 126 K CA 1.913 57.999 56.287 -0.335 0.000 0.928 126 K CB -0.475 31.759 32.500 -0.444 0.000 0.716 126 K HN 0.229 nan 8.250 nan 0.000 0.446 127 Y N 2.323 122.338 120.300 -0.475 0.000 2.571 127 Y HA -0.047 4.511 4.550 0.014 0.000 0.294 127 Y C 2.190 177.943 175.900 -0.245 0.000 1.141 127 Y CA 1.196 58.931 58.100 -0.608 0.000 1.308 127 Y CB -0.400 37.448 38.460 -1.019 0.000 1.002 127 Y HN 0.350 nan 8.280 nan 0.000 0.551 128 T N -2.307 112.241 114.554 -0.009 0.000 3.219 128 T HA 0.431 4.789 4.350 0.014 0.000 0.249 128 T C 0.814 175.780 174.700 0.444 0.000 1.099 128 T CA 0.003 62.251 62.100 0.248 0.000 0.988 128 T CB -0.643 68.358 68.868 0.220 0.000 0.999 128 T HN 0.199 nan 8.240 nan 0.000 0.550 129 A N 1.785 124.769 122.820 0.273 0.000 2.520 129 A HA 0.560 4.889 4.320 0.014 0.000 0.245 129 A C -0.042 177.730 177.584 0.313 0.000 1.072 129 A CA -0.592 51.580 52.037 0.224 0.000 0.761 129 A CB -0.484 18.589 19.000 0.122 0.000 1.004 129 A HN 0.751 nan 8.150 nan 0.000 0.499 130 F N -0.208 119.813 119.950 0.120 0.000 2.675 130 F HA 0.891 5.427 4.527 0.014 0.000 0.324 130 F C -0.253 175.581 175.800 0.057 0.000 1.106 130 F CA -0.837 57.196 58.000 0.055 0.000 0.970 130 F CB 1.490 40.512 39.000 0.036 0.000 1.385 130 F HN 0.359 nan 8.300 nan 0.000 0.489 131 T N 2.562 117.224 114.554 0.179 0.000 2.912 131 T HA 0.538 4.897 4.350 0.014 0.000 0.299 131 T C -1.118 173.664 174.700 0.138 0.000 1.052 131 T CA -0.480 61.653 62.100 0.056 0.000 0.996 131 T CB 1.850 70.715 68.868 -0.004 0.000 1.070 131 T HN 0.488 nan 8.240 nan 0.000 0.465 132 I N 4.693 125.332 120.570 0.115 0.000 2.330 132 I HA 0.308 4.486 4.170 0.014 0.000 0.286 132 I C -2.079 174.065 176.117 0.045 0.000 1.025 132 I CA -3.268 58.097 61.300 0.109 0.000 1.197 132 I CB 0.664 38.752 38.000 0.147 0.000 1.358 132 I HN 0.322 nan 8.210 nan 0.000 0.467 133 P HA 0.007 nan 4.420 nan 0.000 0.267 133 P C 0.056 177.359 177.300 0.005 0.000 1.200 133 P CA -0.016 63.090 63.100 0.010 0.000 0.772 133 P CB 1.058 32.766 31.700 0.013 0.000 0.855 134 S N 0.916 116.614 115.700 -0.003 0.000 2.584 134 S HA 0.201 4.680 4.470 0.014 0.000 0.273 134 S C 1.545 176.142 174.600 -0.005 0.000 1.311 134 S CA -0.693 57.503 58.200 -0.006 0.000 1.034 134 S CB -0.207 62.986 63.200 -0.012 0.000 0.939 134 S HN 0.226 nan 8.310 nan 0.000 0.513 135 I N 3.661 124.227 120.570 -0.007 0.000 2.162 135 I HA 0.104 4.283 4.170 0.014 0.000 0.238 135 I C 0.866 176.980 176.117 -0.004 0.000 1.076 135 I CA 0.787 62.083 61.300 -0.007 0.000 1.353 135 I CB -1.138 36.857 38.000 -0.009 0.000 1.063 135 I HN 0.458 nan 8.210 nan 0.000 0.408 136 N N 1.712 120.409 118.700 -0.006 0.000 2.422 136 N HA 0.144 4.893 4.740 0.014 0.000 0.264 136 N C 0.637 176.144 175.510 -0.006 0.000 1.063 136 N CA -0.168 52.879 53.050 -0.005 0.000 0.959 136 N CB 0.312 38.796 38.487 -0.006 0.000 1.087 136 N HN 0.165 nan 8.380 nan 0.000 0.483 137 N N 2.662 121.360 118.700 -0.004 0.000 2.067 137 N HA -0.326 4.422 4.740 0.014 0.000 0.190 137 N C 0.939 176.444 175.510 -0.008 0.000 1.013 137 N CA 1.904 54.951 53.050 -0.005 0.000 0.892 137 N CB -0.532 37.953 38.487 -0.003 0.000 1.067 137 N HN 0.736 nan 8.380 nan 0.000 0.641 138 E N 0.277 120.472 120.200 -0.008 0.000 2.444 138 E HA -0.143 4.216 4.350 0.014 0.000 0.205 138 E C -0.010 176.581 176.600 -0.014 0.000 1.054 138 E CA 1.183 57.577 56.400 -0.011 0.000 0.873 138 E CB -0.711 28.983 29.700 -0.010 0.000 0.793 138 E HN 0.417 nan 8.360 nan 0.000 0.549 139 T N 1.217 115.762 114.554 -0.014 0.000 3.368 139 T HA 0.247 4.606 4.350 0.014 0.000 0.321 139 T C -2.431 172.257 174.700 -0.021 0.000 1.830 139 T CA -1.852 60.237 62.100 -0.018 0.000 1.494 139 T CB 0.556 69.414 68.868 -0.015 0.000 1.045 139 T HN 0.012 nan 8.240 nan 0.000 0.729 140 P HA 0.047 nan 4.420 nan 0.000 0.263 140 P C 0.913 178.191 177.300 -0.037 0.000 1.175 140 P CA 0.223 63.306 63.100 -0.029 0.000 0.761 140 P CB 0.458 32.138 31.700 -0.033 0.000 0.794 141 G N 3.940 112.720 108.800 -0.034 0.000 2.568 141 G HA2 0.141 4.109 3.960 0.014 0.000 0.231 141 G HA3 0.141 4.109 3.960 0.014 0.000 0.231 141 G C 0.458 175.318 174.900 -0.068 0.000 1.261 141 G CA -0.568 44.510 45.100 -0.037 0.000 0.855 141 G HN 0.498 nan 8.290 nan 0.000 0.576 142 I N 0.768 121.302 120.570 -0.061 0.000 2.471 142 I HA 0.315 4.494 4.170 0.014 0.000 0.286 142 I C 0.305 176.302 176.117 -0.200 0.000 1.079 142 I CA -0.359 60.857 61.300 -0.140 0.000 1.398 142 I CB 0.544 38.520 38.000 -0.040 0.000 1.403 142 I HN 0.235 nan 8.210 nan 0.000 0.530 143 R N 5.933 126.213 120.500 -0.366 0.000 2.393 143 R HA 0.598 4.946 4.340 0.014 0.000 0.310 143 R C -1.229 174.701 176.300 -0.616 0.000 0.968 143 R CA -0.659 55.217 56.100 -0.373 0.000 0.867 143 R CB 1.796 31.942 30.300 -0.256 0.000 1.124 143 R HN 0.550 nan 8.270 nan 0.000 0.450 144 Y N 0.209 120.144 120.300 -0.608 0.000 2.634 144 Y HA 0.329 4.887 4.550 0.014 0.000 0.340 144 Y C 0.113 175.721 175.900 -0.488 0.000 1.058 144 Y CA -0.853 56.869 58.100 -0.630 0.000 1.081 144 Y CB 2.146 40.040 38.460 -0.943 0.000 1.295 144 Y HN 0.435 nan 8.280 nan 0.000 0.487 145 Q N -0.399 119.384 119.800 -0.028 0.000 2.418 145 Q HA 0.503 4.852 4.340 0.014 0.000 0.282 145 Q C -2.168 173.937 176.000 0.175 0.000 1.044 145 Q CA -1.090 54.781 55.803 0.113 0.000 0.813 145 Q CB 2.103 30.872 28.738 0.052 0.000 1.428 145 Q HN 0.629 nan 8.270 nan 0.000 0.402 146 Y N 1.356 121.780 120.300 0.206 0.000 2.336 146 Y HA 0.215 4.774 4.550 0.014 0.000 0.331 146 Y C 0.801 176.761 175.900 0.101 0.000 1.211 146 Y CA 0.378 58.587 58.100 0.182 0.000 1.346 146 Y CB 1.021 39.573 38.460 0.153 0.000 1.271 146 Y HN 0.759 nan 8.280 nan 0.000 0.538 147 N N 0.699 119.569 118.700 0.282 0.000 2.227 147 N HA 0.088 4.836 4.740 0.014 0.000 0.196 147 N C -0.605 175.023 175.510 0.197 0.000 1.142 147 N CA 0.446 53.608 53.050 0.186 0.000 0.887 147 N CB 0.909 39.476 38.487 0.133 0.000 1.022 147 N HN 0.377 nan 8.380 nan 0.000 0.500 148 V N -2.433 117.656 119.914 0.292 0.000 3.156 148 V HA 0.529 4.658 4.120 0.014 0.000 0.311 148 V C -0.010 176.166 176.094 0.137 0.000 1.208 148 V CA -1.129 61.311 62.300 0.233 0.000 1.063 148 V CB 1.475 33.483 31.823 0.308 0.000 1.098 148 V HN -0.155 nan 8.190 nan 0.000 0.452 149 L N 2.204 123.450 121.223 0.039 0.000 2.615 149 L HA 0.271 4.620 4.340 0.014 0.000 0.271 149 L C -2.246 174.493 176.870 -0.219 0.000 1.183 149 L CA -0.907 53.866 54.840 -0.111 0.000 0.933 149 L CB 0.272 42.244 42.059 -0.146 0.000 1.199 149 L HN 0.506 nan 8.230 nan 0.000 0.487 150 P HA 0.065 nan 4.420 nan 0.000 0.282 150 P C -0.481 176.703 177.300 -0.193 0.000 1.274 150 P CA -0.444 62.257 63.100 -0.664 0.000 0.770 150 P CB 0.607 31.567 31.700 -1.232 0.000 0.867 151 Q N 2.456 122.235 119.800 -0.034 0.000 2.330 151 Q HA 0.187 4.536 4.340 0.014 0.000 0.279 151 Q C 1.450 177.611 176.000 0.268 0.000 1.024 151 Q CA 1.749 57.633 55.803 0.136 0.000 0.900 151 Q CB 0.115 28.880 28.738 0.045 0.000 1.221 151 Q HN 0.876 nan 8.270 nan 0.000 0.396 152 G N 3.137 112.097 108.800 0.267 0.000 2.194 152 G HA2 -0.265 3.703 3.960 0.014 0.000 0.236 152 G HA3 -0.265 3.703 3.960 0.014 0.000 0.236 152 G C -0.356 174.724 174.900 0.300 0.000 0.987 152 G CA 0.093 45.388 45.100 0.324 0.000 0.635 152 G HN 0.598 nan 8.290 nan 0.000 0.520 153 W N 1.675 122.869 121.300 -0.177 0.000 2.283 153 W HA 0.672 5.340 4.660 0.015 0.000 0.341 153 W C 1.367 177.753 176.519 -0.222 0.000 1.206 153 W CA -0.381 56.742 57.345 -0.370 0.000 1.294 153 W CB 0.918 29.970 29.460 -0.680 0.000 1.154 153 W HN 0.033 nan 8.180 nan 0.000 0.613 154 K N 1.652 121.439 120.400 -1.023 0.000 1.991 154 K HA -0.135 4.194 4.320 0.014 0.000 0.212 154 K C 1.786 177.725 176.600 -1.101 0.000 1.049 154 K CA 2.090 57.862 56.287 -0.859 0.000 0.932 154 K CB -0.788 31.350 32.500 -0.604 0.000 0.717 154 K HN 0.723 nan 8.250 nan 0.000 0.441 155 G N -0.567 106.944 108.800 -2.148 0.000 2.920 155 G HA2 -0.067 3.902 3.960 0.014 0.000 0.208 155 G HA3 -0.067 3.902 3.960 0.014 0.000 0.208 155 G C 1.192 175.361 174.900 -1.217 0.000 1.159 155 G CA 0.219 44.028 45.100 -2.152 0.000 0.784 155 G HN 0.239 nan 8.290 nan 0.000 0.535 156 S N 1.830 117.032 115.700 -0.830 0.000 2.359 156 S HA -0.109 4.370 4.470 0.014 0.000 0.223 156 S C 0.115 174.183 174.600 -0.886 0.000 1.039 156 S CA 1.611 59.356 58.200 -0.757 0.000 1.042 156 S CB -0.771 61.861 63.200 -0.947 0.000 0.915 156 S HN 0.317 nan 8.310 nan 0.000 0.439 157 P HA -0.050 nan 4.420 nan 0.000 0.214 157 P C 1.539 178.698 177.300 -0.236 0.000 1.163 157 P CA 1.563 64.471 63.100 -0.320 0.000 0.883 157 P CB -0.157 31.422 31.700 -0.203 0.000 0.788 158 A N -0.710 121.896 122.820 -0.357 0.000 1.877 158 A HA -0.178 4.151 4.320 0.014 0.000 0.216 158 A C 2.257 179.679 177.584 -0.269 0.000 1.186 158 A CA 1.580 53.440 52.037 -0.295 0.000 0.620 158 A CB -1.698 17.092 19.000 -0.351 0.000 0.822 158 A HN 0.107 nan 8.150 nan 0.000 0.443 159 I N -1.820 118.529 120.570 -0.368 0.000 2.394 159 I HA -0.190 3.988 4.170 0.014 0.000 0.251 159 I C 2.308 178.347 176.117 -0.130 0.000 1.136 159 I CA 1.276 62.430 61.300 -0.244 0.000 1.425 159 I CB -0.225 37.623 38.000 -0.253 0.000 1.079 159 I HN 0.531 nan 8.210 nan 0.000 0.425 160 F N 1.473 121.258 119.950 -0.275 0.000 2.098 160 F HA -0.274 4.262 4.527 0.014 0.000 0.294 160 F C 2.667 178.388 175.800 -0.132 0.000 1.107 160 F CA 1.509 59.406 58.000 -0.172 0.000 1.234 160 F CB -0.106 38.818 39.000 -0.128 0.000 1.002 160 F HN -0.081 nan 8.300 nan 0.000 0.472 161 Q N 0.710 120.282 119.800 -0.379 0.000 2.062 161 Q HA -0.269 4.079 4.340 0.014 0.000 0.209 161 Q C 2.512 178.291 176.000 -0.369 0.000 0.996 161 Q CA 2.629 58.175 55.803 -0.428 0.000 0.859 161 Q CB -0.822 27.791 28.738 -0.209 0.000 0.920 161 Q HN 0.502 nan 8.270 nan 0.000 0.415 162 S N -1.068 114.487 115.700 -0.240 0.000 2.368 162 S HA -0.242 4.237 4.470 0.014 0.000 0.226 162 S C 2.008 176.477 174.600 -0.220 0.000 1.044 162 S CA 2.070 60.165 58.200 -0.175 0.000 1.062 162 S CB -0.622 62.508 63.200 -0.117 0.000 0.931 162 S HN 0.535 nan 8.310 nan 0.000 0.440 163 S N 1.424 116.973 115.700 -0.250 0.000 2.368 163 S HA -0.100 4.378 4.470 0.014 0.000 0.225 163 S C 1.856 176.237 174.600 -0.365 0.000 1.030 163 S CA 1.579 59.626 58.200 -0.255 0.000 0.999 163 S CB -0.595 62.501 63.200 -0.174 0.000 0.844 163 S HN 0.589 nan 8.310 nan 0.000 0.459 164 M N 2.453 121.746 119.600 -0.511 0.000 2.144 164 M HA -0.112 4.376 4.480 0.014 0.000 0.260 164 M C 1.874 177.953 176.300 -0.369 0.000 1.067 164 M CA 1.644 56.630 55.300 -0.522 0.000 1.095 164 M CB -1.510 30.653 32.600 -0.727 0.000 1.365 164 M HN 0.230 nan 8.290 nan 0.000 0.406 165 T N 0.553 114.925 114.554 -0.303 0.000 2.737 165 T HA -0.125 4.234 4.350 0.014 0.000 0.265 165 T C 1.798 176.392 174.700 -0.177 0.000 1.038 165 T CA 1.678 63.657 62.100 -0.201 0.000 1.144 165 T CB -0.168 68.611 68.868 -0.150 0.000 0.866 165 T HN 0.453 nan 8.240 nan 0.000 0.434 166 K N 0.708 120.988 120.400 -0.200 0.000 2.026 166 K HA -0.007 4.322 4.320 0.014 0.000 0.208 166 K C 2.285 178.735 176.600 -0.249 0.000 1.048 166 K CA 1.156 57.337 56.287 -0.177 0.000 0.929 166 K CB -0.416 31.983 32.500 -0.170 0.000 0.713 166 K HN 0.338 nan 8.250 nan 0.000 0.439 167 I N 0.974 121.277 120.570 -0.445 0.000 2.099 167 I HA -0.312 3.866 4.170 0.014 0.000 0.239 167 I C 2.169 178.120 176.117 -0.276 0.000 1.066 167 I CA 1.150 62.033 61.300 -0.695 0.000 1.324 167 I CB -0.382 37.074 38.000 -0.907 0.000 1.037 167 I HN 0.078 nan 8.210 nan 0.000 0.401 168 L N 0.748 121.853 121.223 -0.197 0.000 2.127 168 L HA -0.215 4.133 4.340 0.014 0.000 0.211 168 L C 2.428 179.355 176.870 0.096 0.000 1.089 168 L CA 1.586 56.410 54.840 -0.026 0.000 0.757 168 L CB -1.086 40.918 42.059 -0.091 0.000 0.899 168 L HN 0.311 nan 8.230 nan 0.000 0.434 169 E N -0.140 120.081 120.200 0.035 0.000 2.035 169 E HA -0.265 4.093 4.350 0.014 0.000 0.204 169 E C -0.412 176.255 176.600 0.112 0.000 1.025 169 E CA 2.113 58.549 56.400 0.060 0.000 0.835 169 E CB -0.866 28.848 29.700 0.023 0.000 0.764 169 E HN 0.267 nan 8.360 nan 0.000 0.457 170 P HA -0.221 nan 4.420 nan 0.000 0.212 170 P C 1.236 178.597 177.300 0.103 0.000 1.174 170 P CA 1.737 64.917 63.100 0.132 0.000 0.934 170 P CB -0.345 31.483 31.700 0.214 0.000 0.791 171 F N 0.294 120.227 119.950 -0.027 0.000 2.087 171 F HA -0.295 4.241 4.527 0.014 0.000 0.299 171 F C 2.346 178.129 175.800 -0.028 0.000 1.100 171 F CA 1.716 59.660 58.000 -0.093 0.000 1.226 171 F CB -0.329 38.644 39.000 -0.044 0.000 0.983 171 F HN -0.238 nan 8.300 nan 0.000 0.479 172 R N 0.283 120.968 120.500 0.308 0.000 2.091 172 R HA -0.176 4.173 4.340 0.014 0.000 0.238 172 R C 2.216 178.544 176.300 0.046 0.000 1.136 172 R CA 1.792 58.006 56.100 0.191 0.000 0.959 172 R CB -0.429 29.957 30.300 0.144 0.000 0.856 172 R HN 0.361 nan 8.270 nan 0.000 0.437 173 K N 0.691 121.105 120.400 0.022 0.000 2.057 173 K HA -0.159 4.170 4.320 0.014 0.000 0.206 173 K C 1.979 178.538 176.600 -0.068 0.000 1.050 173 K CA 1.250 57.529 56.287 -0.014 0.000 0.935 173 K CB -0.044 32.456 32.500 0.000 0.000 0.715 173 K HN 0.288 nan 8.250 nan 0.000 0.439 174 Q N 0.249 119.969 119.800 -0.133 0.000 2.515 174 Q HA 0.015 4.363 4.340 0.014 0.000 0.212 174 Q C -0.099 175.746 176.000 -0.259 0.000 0.970 174 Q CA 0.443 56.126 55.803 -0.198 0.000 0.941 174 Q CB 0.232 28.811 28.738 -0.266 0.000 0.998 174 Q HN 0.220 nan 8.270 nan 0.000 0.518 175 N N 0.121 118.680 118.700 -0.236 0.000 2.673 175 N HA 0.094 4.842 4.740 0.014 0.000 0.265 175 N C -2.351 173.127 175.510 -0.053 0.000 1.709 175 N CA -0.663 52.269 53.050 -0.196 0.000 0.792 175 N CB 1.294 39.556 38.487 -0.375 0.000 1.286 175 N HN 0.052 nan 8.380 nan 0.000 0.506 176 P HA -0.121 nan 4.420 nan 0.000 0.220 176 P C 0.575 177.885 177.300 0.017 0.000 1.148 176 P CA 1.185 64.287 63.100 0.003 0.000 0.803 176 P CB 0.199 31.896 31.700 -0.005 0.000 0.782 177 D N -0.773 119.632 120.400 0.008 0.000 2.378 177 D HA -0.033 4.615 4.640 0.014 0.000 0.227 177 D C 0.628 176.962 176.300 0.056 0.000 1.012 177 D CA 0.469 54.483 54.000 0.024 0.000 0.905 177 D CB -0.019 40.789 40.800 0.014 0.000 0.895 177 D HN 0.168 nan 8.370 nan 0.000 0.532 178 I N 0.890 121.504 120.570 0.073 0.000 2.646 178 I HA 0.301 4.480 4.170 0.014 0.000 0.299 178 I C -0.265 175.924 176.117 0.120 0.000 1.036 178 I CA -1.345 60.030 61.300 0.125 0.000 1.074 178 I CB 2.187 40.304 38.000 0.197 0.000 1.258 178 I HN -0.293 nan 8.210 nan 0.000 0.430 179 V N 6.283 126.268 119.914 0.119 0.000 2.531 179 V HA 0.555 4.684 4.120 0.014 0.000 0.301 179 V C -0.188 175.969 176.094 0.106 0.000 1.034 179 V CA -0.486 61.871 62.300 0.096 0.000 0.865 179 V CB 2.345 34.204 31.823 0.061 0.000 0.995 179 V HN 0.457 nan 8.190 nan 0.000 0.424 180 I N 4.687 125.317 120.570 0.099 0.000 2.498 180 I HA 0.460 4.638 4.170 0.014 0.000 0.290 180 I C -1.311 174.878 176.117 0.120 0.000 1.032 180 I CA -0.779 60.576 61.300 0.092 0.000 1.073 180 I CB 2.047 40.071 38.000 0.039 0.000 1.251 180 I HN 0.682 nan 8.210 nan 0.000 0.426 181 Y N 6.085 126.390 120.300 0.008 0.000 2.328 181 Y HA 0.405 4.964 4.550 0.015 0.000 0.333 181 Y C -0.453 175.486 175.900 0.066 0.000 0.958 181 Y CA -0.624 57.468 58.100 -0.013 0.000 1.167 181 Y CB 1.047 39.425 38.460 -0.137 0.000 1.151 181 Y HN 0.530 nan 8.280 nan 0.000 0.470 182 Q N 5.535 125.059 119.800 -0.460 0.000 2.293 182 Q HA 0.218 4.566 4.340 0.014 0.000 0.251 182 Q C -1.719 173.922 176.000 -0.599 0.000 0.930 182 Q CA -0.662 54.914 55.803 -0.378 0.000 0.893 182 Q CB 2.019 30.596 28.738 -0.269 0.000 1.215 182 Q HN 0.805 nan 8.270 nan 0.000 0.425 183 Y N 3.085 123.171 120.300 -0.357 0.000 2.301 183 Y HA 0.185 4.744 4.550 0.014 0.000 0.334 183 Y C 0.036 175.969 175.900 0.054 0.000 1.158 183 Y CA -0.227 57.765 58.100 -0.179 0.000 1.266 183 Y CB 0.405 38.843 38.460 -0.038 0.000 1.153 183 Y HN 0.959 nan 8.280 nan 0.000 0.453 184 M N 1.278 120.743 119.600 -0.224 0.000 7.319 184 M HA -0.444 4.045 4.480 0.014 0.000 0.288 184 M C 0.127 176.531 176.300 0.174 0.000 0.480 184 M CA 2.559 57.830 55.300 -0.049 0.000 1.311 184 M CB -1.032 31.490 32.600 -0.130 0.000 0.421 184 M HN 0.632 nan 8.290 nan 0.000 0.495 185 D N 0.158 120.639 120.400 0.135 0.000 2.366 185 D HA 0.135 4.783 4.640 0.014 0.000 0.205 185 D C -0.344 176.015 176.300 0.097 0.000 1.022 185 D CA 0.497 54.559 54.000 0.103 0.000 0.868 185 D CB 0.134 40.921 40.800 -0.022 0.000 0.953 185 D HN 0.316 nan 8.370 nan 0.000 0.514 186 D N 0.195 120.673 120.400 0.130 0.000 2.329 186 D HA 0.319 4.967 4.640 0.014 0.000 0.246 186 D C -0.356 175.928 176.300 -0.028 0.000 1.111 186 D CA -0.283 53.710 54.000 -0.012 0.000 0.941 186 D CB 1.643 42.418 40.800 -0.042 0.000 1.169 186 D HN -0.121 nan 8.370 nan 0.000 0.441 187 L N 1.746 122.845 121.223 -0.206 0.000 2.441 187 L HA 0.265 4.614 4.340 0.014 0.000 0.270 187 L C -1.591 175.133 176.870 -0.244 0.000 0.973 187 L CA -0.633 54.134 54.840 -0.122 0.000 0.842 187 L CB 1.082 43.075 42.059 -0.109 0.000 1.239 187 L HN 0.227 nan 8.230 nan 0.000 0.406 188 Y N 3.702 123.931 120.300 -0.120 0.000 2.330 188 Y HA 0.678 5.237 4.550 0.015 0.000 0.336 188 Y C -0.051 175.825 175.900 -0.041 0.000 1.036 188 Y CA -0.857 57.155 58.100 -0.147 0.000 1.125 188 Y CB 1.675 39.998 38.460 -0.228 0.000 1.194 188 Y HN 0.215 nan 8.280 nan 0.000 0.469 189 V N 2.691 122.682 119.914 0.129 0.000 2.577 189 V HA 0.827 4.955 4.120 0.014 0.000 0.303 189 V C 0.117 176.367 176.094 0.261 0.000 1.042 189 V CA -0.869 61.529 62.300 0.163 0.000 0.872 189 V CB 1.562 33.453 31.823 0.113 0.000 0.998 189 V HN 0.926 nan 8.190 nan 0.000 0.423 190 G N 2.412 111.336 108.800 0.207 0.000 2.481 190 G HA2 0.851 4.820 3.960 0.014 0.000 0.315 190 G HA3 0.851 4.820 3.960 0.014 0.000 0.315 190 G C -0.608 174.402 174.900 0.183 0.000 1.231 190 G CA -0.147 45.055 45.100 0.170 0.000 0.968 190 G HN 1.089 nan 8.290 nan 0.000 0.482 191 S N -0.796 114.987 115.700 0.138 0.000 2.643 191 S HA 0.540 5.019 4.470 0.014 0.000 0.270 191 S C -1.191 173.440 174.600 0.051 0.000 1.166 191 S CA -0.765 57.526 58.200 0.152 0.000 0.815 191 S CB 2.289 65.688 63.200 0.332 0.000 1.139 191 S HN 0.306 nan 8.310 nan 0.000 0.472 192 D N 0.680 121.112 120.400 0.053 0.000 2.538 192 D HA 0.352 5.000 4.640 0.014 0.000 0.231 192 D C -0.048 176.275 176.300 0.038 0.000 1.229 192 D CA -0.050 53.963 54.000 0.021 0.000 0.828 192 D CB 0.190 40.998 40.800 0.013 0.000 1.035 192 D HN 0.427 nan 8.370 nan 0.000 0.495 193 L N 1.882 123.154 121.223 0.081 0.000 2.436 193 L HA 0.096 4.445 4.340 0.014 0.000 0.265 193 L C 1.220 178.139 176.870 0.082 0.000 1.168 193 L CA -0.563 54.333 54.840 0.093 0.000 0.815 193 L CB 0.605 42.751 42.059 0.145 0.000 1.109 193 L HN 0.010 nan 8.230 nan 0.000 0.462 194 E N 3.666 123.905 120.200 0.064 0.000 2.414 194 E HA -0.024 4.334 4.350 0.014 0.000 0.263 194 E C 1.206 177.855 176.600 0.081 0.000 1.000 194 E CA -0.436 55.996 56.400 0.052 0.000 0.914 194 E CB 0.824 30.546 29.700 0.037 0.000 0.948 194 E HN 0.526 nan 8.360 nan 0.000 0.444 195 I N 1.768 122.376 120.570 0.063 0.000 2.504 195 I HA -0.395 3.783 4.170 0.014 0.000 0.230 195 I C 1.870 178.057 176.117 0.117 0.000 0.933 195 I CA 2.708 64.057 61.300 0.081 0.000 1.236 195 I CB -2.515 35.513 38.000 0.047 0.000 0.947 195 I HN 0.626 nan 8.210 nan 0.000 0.390 196 G N -0.046 108.801 108.800 0.078 0.000 2.404 196 G HA2 -0.308 3.661 3.960 0.014 0.000 0.215 196 G HA3 -0.308 3.661 3.960 0.014 0.000 0.215 196 G C 1.531 176.474 174.900 0.072 0.000 1.174 196 G CA 1.131 46.270 45.100 0.066 0.000 0.780 196 G HN 0.568 nan 8.290 nan 0.000 0.537 197 Q N 0.349 120.192 119.800 0.072 0.000 2.096 197 Q HA -0.221 4.128 4.340 0.014 0.000 0.208 197 Q C 2.136 178.187 176.000 0.085 0.000 0.993 197 Q CA 2.524 58.367 55.803 0.066 0.000 0.862 197 Q CB -0.770 28.006 28.738 0.064 0.000 0.915 197 Q HN 0.734 nan 8.270 nan 0.000 0.416 198 H N -0.356 118.738 119.070 0.040 0.000 2.270 198 H HA -0.017 4.548 4.556 0.014 0.000 0.299 198 H C 1.985 177.349 175.328 0.059 0.000 1.077 198 H CA 2.204 58.284 56.048 0.053 0.000 1.294 198 H CB -0.227 29.566 29.762 0.051 0.000 1.371 198 H HN 0.271 nan 8.280 nan 0.000 0.491 199 R N -0.414 120.133 120.500 0.078 0.000 2.261 199 R HA -0.142 4.206 4.340 0.014 0.000 0.236 199 R C 1.841 178.127 176.300 -0.024 0.000 1.141 199 R CA 1.631 57.745 56.100 0.024 0.000 1.001 199 R CB -0.323 30.030 30.300 0.088 0.000 0.866 199 R HN 0.387 nan 8.270 nan 0.000 0.468 200 T N 0.416 114.962 114.554 -0.013 0.000 2.668 200 T HA -0.039 4.320 4.350 0.014 0.000 0.258 200 T C 1.476 176.172 174.700 -0.006 0.000 1.051 200 T CA 0.966 63.066 62.100 0.000 0.000 1.155 200 T CB 0.052 68.929 68.868 0.015 0.000 0.864 200 T HN 0.160 nan 8.240 nan 0.000 0.413 201 K N 1.330 121.718 120.400 -0.019 0.000 2.074 201 K HA -0.067 4.262 4.320 0.014 0.000 0.209 201 K C 2.173 178.795 176.600 0.036 0.000 1.048 201 K CA 0.948 57.259 56.287 0.040 0.000 0.926 201 K CB -0.779 31.745 32.500 0.040 0.000 0.713 201 K HN 0.350 nan 8.250 nan 0.000 0.444 202 I N 1.857 122.360 120.570 -0.112 0.000 2.236 202 I HA -0.263 3.916 4.170 0.014 0.000 0.249 202 I C 1.982 178.084 176.117 -0.024 0.000 1.102 202 I CA 1.533 62.771 61.300 -0.102 0.000 1.365 202 I CB -0.897 37.022 38.000 -0.135 0.000 1.051 202 I HN 0.225 nan 8.210 nan 0.000 0.420 203 E N 0.534 120.735 120.200 0.001 0.000 2.216 203 E HA -0.127 4.232 4.350 0.014 0.000 0.192 203 E C 2.030 178.670 176.600 0.067 0.000 0.988 203 E CA 0.540 56.956 56.400 0.027 0.000 0.834 203 E CB -0.049 29.665 29.700 0.023 0.000 0.772 203 E HN 0.600 nan 8.360 nan 0.000 0.479 204 E N 1.225 121.490 120.200 0.109 0.000 2.028 204 E HA -0.114 4.244 4.350 0.014 0.000 0.191 204 E C 2.292 179.035 176.600 0.239 0.000 0.988 204 E CA 0.376 56.889 56.400 0.188 0.000 0.799 204 E CB -0.144 29.701 29.700 0.241 0.000 0.755 204 E HN 0.127 nan 8.360 nan 0.000 0.447 205 L N 1.336 122.661 121.223 0.172 0.000 1.963 205 L HA -0.308 4.041 4.340 0.014 0.000 0.220 205 L C 2.563 179.420 176.870 -0.021 0.000 1.076 205 L CA 1.837 56.586 54.840 -0.152 0.000 0.772 205 L CB -0.348 41.504 42.059 -0.346 0.000 0.892 205 L HN 0.159 nan 8.230 nan 0.000 0.435 206 R N -0.906 119.588 120.500 -0.010 0.000 2.153 206 R HA -0.264 4.084 4.340 0.014 0.000 0.252 206 R C 2.216 178.555 176.300 0.066 0.000 1.158 206 R CA 1.789 57.899 56.100 0.016 0.000 0.975 206 R CB -0.375 29.936 30.300 0.018 0.000 0.871 206 R HN 0.529 nan 8.270 nan 0.000 0.450 207 Q N -0.364 119.498 119.800 0.104 0.000 2.046 207 Q HA -0.167 4.182 4.340 0.014 0.000 0.200 207 Q C 2.002 178.124 176.000 0.204 0.000 0.975 207 Q CA 1.627 57.510 55.803 0.133 0.000 0.836 207 Q CB -0.518 28.299 28.738 0.131 0.000 0.896 207 Q HN 0.467 nan 8.270 nan 0.000 0.428 208 H N 0.373 119.525 119.070 0.137 0.000 2.422 208 H HA -0.029 4.536 4.556 0.014 0.000 0.298 208 H C 1.887 177.380 175.328 0.274 0.000 1.098 208 H CA 1.445 57.624 56.048 0.218 0.000 1.315 208 H CB -0.127 29.775 29.762 0.233 0.000 1.382 208 H HN 0.117 nan 8.280 nan 0.000 0.523 209 L N -0.955 120.317 121.223 0.082 0.000 2.068 209 L HA -0.087 4.261 4.340 0.014 0.000 0.204 209 L C 2.372 179.318 176.870 0.127 0.000 1.076 209 L CA 0.745 55.591 54.840 0.011 0.000 0.753 209 L CB -0.496 41.545 42.059 -0.030 0.000 0.910 209 L HN 0.252 nan 8.230 nan 0.000 0.439 210 L N 0.143 121.432 121.223 0.111 0.000 2.127 210 L HA -0.189 4.160 4.340 0.014 0.000 0.211 210 L C 2.698 179.637 176.870 0.115 0.000 1.089 210 L CA 1.575 56.477 54.840 0.103 0.000 0.757 210 L CB -0.654 41.452 42.059 0.078 0.000 0.899 210 L HN 0.110 nan 8.230 nan 0.000 0.434 211 R N -1.340 119.243 120.500 0.137 0.000 2.117 211 R HA -0.212 4.137 4.340 0.014 0.000 0.243 211 R C 0.588 176.869 176.300 -0.031 0.000 1.143 211 R CA 1.993 58.112 56.100 0.032 0.000 0.968 211 R CB -0.359 29.957 30.300 0.027 0.000 0.863 211 R HN 0.467 nan 8.270 nan 0.000 0.444 212 W N -0.259 121.017 121.300 -0.040 0.000 2.987 212 W HA 0.351 5.020 4.660 0.015 0.000 0.441 212 W C 1.112 177.635 176.519 0.007 0.000 0.853 212 W CA 0.174 57.506 57.345 -0.023 0.000 2.222 212 W CB 0.013 29.439 29.460 -0.056 0.000 1.139 212 W HN 0.258 nan 8.180 nan 0.000 0.819 213 G N 0.382 109.290 108.800 0.180 0.000 2.257 213 G HA2 -0.362 3.606 3.960 0.014 0.000 0.267 213 G HA3 -0.362 3.606 3.960 0.014 0.000 0.267 213 G C 0.329 175.303 174.900 0.123 0.000 0.984 213 G CA 0.144 45.323 45.100 0.132 0.000 0.626 213 G HN 0.250 nan 8.290 nan 0.000 0.540 214 L N 2.400 123.706 121.223 0.137 0.000 2.410 214 L HA 0.443 4.792 4.340 0.014 0.000 0.273 214 L C 1.279 178.193 176.870 0.074 0.000 1.144 214 L CA 0.437 55.340 54.840 0.105 0.000 0.863 214 L CB 0.737 42.856 42.059 0.101 0.000 1.140 214 L HN 0.406 nan 8.230 nan 0.000 0.463 215 T N -0.466 114.125 114.554 0.061 0.000 2.929 215 T HA 0.776 5.134 4.350 0.014 0.000 0.284 215 T C -0.039 174.681 174.700 0.033 0.000 1.014 215 T CA -0.707 61.420 62.100 0.046 0.000 1.051 215 T CB 1.934 70.829 68.868 0.045 0.000 1.028 215 T HN 0.636 nan 8.240 nan 0.000 0.485 216 T N -0.823 113.748 114.554 0.029 0.000 2.841 216 T HA 0.718 5.076 4.350 0.014 0.000 0.296 216 T C -3.071 171.649 174.700 0.033 0.000 1.166 216 T CA -1.658 60.454 62.100 0.019 0.000 1.007 216 T CB 1.138 70.006 68.868 0.000 0.000 1.253 216 T HN 0.627 nan 8.240 nan 0.000 0.511 217 P HA 0.272 nan 4.420 nan 0.000 0.275 217 P C -0.870 176.466 177.300 0.059 0.000 1.228 217 P CA -0.254 62.891 63.100 0.074 0.000 0.786 217 P CB 0.550 32.298 31.700 0.080 0.000 0.927 218 D N 1.687 122.124 120.400 0.062 0.000 2.354 218 D HA 0.039 4.687 4.640 0.014 0.000 0.247 218 D C 1.036 177.317 176.300 -0.032 0.000 1.138 218 D CA -0.519 53.475 54.000 -0.011 0.000 0.958 218 D CB 1.031 41.789 40.800 -0.071 0.000 1.144 218 D HN 0.080 nan 8.370 nan 0.000 0.458 219 K N 0.658 121.038 120.400 -0.033 0.000 2.107 219 K HA -0.233 4.095 4.320 0.014 0.000 0.211 219 K C 1.685 178.259 176.600 -0.043 0.000 1.049 219 K CA 1.611 57.889 56.287 -0.014 0.000 0.927 219 K CB -0.101 32.394 32.500 -0.009 0.000 0.714 219 K HN 0.253 nan 8.250 nan 0.000 0.452 220 K N -0.082 120.231 120.400 -0.146 0.000 2.020 220 K HA -0.163 4.166 4.320 0.014 0.000 0.212 220 K C 1.943 178.467 176.600 -0.126 0.000 1.050 220 K CA 2.134 58.283 56.287 -0.231 0.000 0.929 220 K CB -0.509 31.667 32.500 -0.541 0.000 0.714 220 K HN 0.597 nan 8.250 nan 0.000 0.443 221 H N -0.079 119.009 119.070 0.029 0.000 2.529 221 H HA 0.141 4.706 4.556 0.014 0.000 0.277 221 H C 0.242 175.592 175.328 0.036 0.000 1.004 221 H CA -0.528 55.538 56.048 0.030 0.000 1.167 221 H CB 0.409 30.185 29.762 0.023 0.000 1.445 221 H HN 0.207 nan 8.280 nan 0.000 0.554 222 Q N 1.411 121.285 119.800 0.124 0.000 2.417 222 Q HA 0.147 4.495 4.340 0.014 0.000 0.241 222 Q C -0.143 175.931 176.000 0.123 0.000 1.008 222 Q CA 0.073 55.939 55.803 0.105 0.000 0.901 222 Q CB 1.119 29.910 28.738 0.088 0.000 1.259 222 Q HN 0.271 nan 8.270 nan 0.000 0.489 223 K N 1.669 122.155 120.400 0.143 0.000 2.205 223 K HA 0.203 4.531 4.320 0.014 0.000 0.279 223 K C -0.470 176.294 176.600 0.273 0.000 1.027 223 K CA -0.341 56.062 56.287 0.194 0.000 0.932 223 K CB 0.860 33.491 32.500 0.218 0.000 1.032 223 K HN 0.391 nan 8.250 nan 0.000 0.466 224 E N 2.536 122.829 120.200 0.155 0.000 2.244 224 E HA 0.337 4.695 4.350 0.014 0.000 0.266 224 E C -2.440 173.969 176.600 -0.318 0.000 0.914 224 E CA -2.306 54.090 56.400 -0.006 0.000 0.794 224 E CB 1.484 31.179 29.700 -0.007 0.000 1.210 224 E HN 0.321 nan 8.360 nan 0.000 0.414 225 P HA 0.048 nan 4.420 nan 0.000 0.268 225 P C -2.282 174.806 177.300 -0.353 0.000 1.208 225 P CA -0.632 61.893 63.100 -0.957 0.000 0.777 225 P CB -0.251 31.014 31.700 -0.725 0.000 0.875 226 P HA 0.091 nan 4.420 nan 0.000 0.269 226 P C -1.040 176.113 177.300 -0.246 0.000 1.209 226 P CA 0.277 63.104 63.100 -0.456 0.000 0.776 226 P CB 0.298 31.620 31.700 -0.631 0.000 0.876 227 F N 1.574 121.553 119.950 0.049 0.000 2.361 227 F HA 0.310 4.845 4.527 0.014 0.000 0.364 227 F C 0.796 176.722 175.800 0.209 0.000 1.120 227 F CA -0.701 57.393 58.000 0.156 0.000 1.102 227 F CB 0.563 39.687 39.000 0.207 0.000 1.183 227 F HN 0.042 nan 8.300 nan 0.000 0.476 228 L N 3.741 125.205 121.223 0.402 0.000 2.325 228 L HA 0.177 4.526 4.340 0.014 0.000 0.284 228 L C -0.987 176.137 176.870 0.423 0.000 1.089 228 L CA -0.169 54.874 54.840 0.338 0.000 0.836 228 L CB 0.453 42.645 42.059 0.222 0.000 1.184 228 L HN 0.733 nan 8.230 nan 0.000 0.444 229 W N 6.765 128.181 121.300 0.193 0.000 3.211 229 W HA 0.353 5.022 4.660 0.014 0.000 0.335 229 W C -0.200 176.438 176.519 0.199 0.000 1.113 229 W CA -0.772 56.640 57.345 0.111 0.000 1.235 229 W CB 1.117 30.565 29.460 -0.020 0.000 1.365 229 W HN 0.346 nan 8.180 nan 0.000 0.476 230 M N 5.283 124.537 119.600 -0.578 0.000 2.393 230 M HA -0.192 4.297 4.480 0.014 0.000 0.201 230 M C 0.974 176.964 176.300 -0.517 0.000 0.403 230 M CA 1.981 56.895 55.300 -0.643 0.000 0.471 230 M CB -2.227 29.709 32.600 -1.108 0.000 1.669 230 M HN 1.566 nan 8.290 nan 0.000 0.864 231 G N -0.791 107.805 108.800 -0.340 0.000 2.171 231 G HA2 -0.268 3.701 3.960 0.014 0.000 0.238 231 G HA3 -0.268 3.701 3.960 0.014 0.000 0.238 231 G C -0.429 174.357 174.900 -0.189 0.000 1.039 231 G CA 0.368 45.240 45.100 -0.379 0.000 0.759 231 G HN 0.625 nan 8.290 nan 0.000 0.501 232 Y N -1.287 119.170 120.300 0.262 0.000 2.669 232 Y HA 0.719 5.277 4.550 0.013 0.000 0.335 232 Y C 0.329 176.411 175.900 0.303 0.000 1.116 232 Y CA -1.122 57.198 58.100 0.367 0.000 1.081 232 Y CB 1.699 40.412 38.460 0.422 0.000 1.297 232 Y HN 0.078 nan 8.280 nan 0.000 0.484 233 E N 1.662 122.162 120.200 0.500 0.000 2.580 233 E HA 0.399 4.758 4.350 0.014 0.000 0.248 233 E C -2.037 174.698 176.600 0.224 0.000 1.018 233 E CA -0.221 56.343 56.400 0.274 0.000 0.775 233 E CB 0.510 30.320 29.700 0.184 0.000 1.378 233 E HN 0.499 nan 8.360 nan 0.000 0.401 234 L N 5.027 126.389 121.223 0.232 0.000 2.261 234 L HA 0.393 4.741 4.340 0.014 0.000 0.289 234 L C 0.297 177.215 176.870 0.080 0.000 1.059 234 L CA -0.581 54.412 54.840 0.254 0.000 0.816 234 L CB 0.342 42.605 42.059 0.339 0.000 1.191 234 L HN 0.447 nan 8.230 nan 0.000 0.431 235 H N 3.583 122.806 119.070 0.256 0.000 2.508 235 H HA 0.243 4.808 4.556 0.014 0.000 0.344 235 H C -1.647 173.828 175.328 0.245 0.000 1.192 235 H CA -2.008 54.126 56.048 0.145 0.000 1.290 235 H CB 1.747 31.561 29.762 0.087 0.000 1.571 235 H HN 0.272 nan 8.280 nan 0.000 0.555 236 P HA -0.117 nan 4.420 nan 0.000 0.225 236 P C 0.599 178.065 177.300 0.278 0.000 1.148 236 P CA 1.345 64.549 63.100 0.173 0.000 0.779 236 P CB 0.391 32.126 31.700 0.058 0.000 0.780 237 D N -2.299 118.324 120.400 0.371 0.000 2.489 237 D HA 0.041 4.690 4.640 0.014 0.000 0.231 237 D C 0.526 177.007 176.300 0.302 0.000 1.114 237 D CA 0.296 54.512 54.000 0.360 0.000 0.842 237 D CB 0.187 41.061 40.800 0.123 0.000 1.133 237 D HN 0.222 nan 8.370 nan 0.000 0.506 238 K N -0.960 119.561 120.400 0.201 0.000 2.499 238 K HA 0.545 4.873 4.320 0.014 0.000 0.277 238 K C -1.317 175.317 176.600 0.057 0.000 1.025 238 K CA -1.081 55.141 56.287 -0.108 0.000 0.900 238 K CB 1.964 34.388 32.500 -0.127 0.000 1.494 238 K HN 0.112 nan 8.250 nan 0.000 0.442 239 W N 0.155 121.332 121.300 -0.205 0.000 3.062 239 W HA 0.721 5.389 4.660 0.014 0.000 0.336 239 W C -1.841 174.708 176.519 0.050 0.000 1.224 239 W CA -0.839 56.481 57.345 -0.041 0.000 1.159 239 W CB 1.250 30.630 29.460 -0.134 0.000 1.454 239 W HN 0.847 nan 8.180 nan 0.000 0.569 240 T N 0.313 114.890 114.554 0.039 0.000 2.749 240 T HA 0.461 4.820 4.350 0.014 0.000 0.310 240 T C -0.997 173.802 174.700 0.166 0.000 1.496 240 T CA -0.271 61.679 62.100 -0.250 0.000 1.006 240 T CB 0.957 69.770 68.868 -0.092 0.000 1.457 240 T HN 0.926 nan 8.240 nan 0.000 0.497 241 V N 2.334 122.315 119.914 0.111 0.000 2.881 241 V HA 0.487 4.616 4.120 0.014 0.000 0.303 241 V C 1.197 177.478 176.094 0.311 0.000 1.070 241 V CA -0.523 61.996 62.300 0.365 0.000 1.074 241 V CB 0.387 32.411 31.823 0.335 0.000 1.012 241 V HN 1.069 nan 8.190 nan 0.000 0.482 242 Q N 4.106 124.091 119.800 0.307 0.000 3.001 242 Q HA 0.212 4.560 4.340 0.014 0.000 0.190 242 Q C -2.013 174.100 176.000 0.187 0.000 1.201 242 Q CA -0.883 55.047 55.803 0.213 0.000 1.308 242 Q CB -1.190 27.642 28.738 0.156 0.000 1.467 242 Q HN 0.692 nan 8.270 nan 0.000 0.706 243 P HA 0.206 nan 4.420 nan 0.000 0.282 243 P C -1.089 176.268 177.300 0.094 0.000 1.262 243 P CA 0.285 63.452 63.100 0.113 0.000 0.773 243 P CB 0.504 32.254 31.700 0.083 0.000 0.879 244 I N 4.341 124.959 120.570 0.081 0.000 2.390 244 I HA 0.279 4.458 4.170 0.014 0.000 0.283 244 I C -1.024 175.094 176.117 0.001 0.000 1.016 244 I CA -1.026 60.300 61.300 0.044 0.000 1.151 244 I CB 1.269 39.292 38.000 0.040 0.000 1.293 244 I HN 0.050 nan 8.210 nan 0.000 0.458 245 V N 8.292 128.214 119.914 0.013 0.000 2.435 245 V HA 0.522 4.651 4.120 0.014 0.000 0.290 245 V C -0.458 175.649 176.094 0.022 0.000 1.030 245 V CA -0.539 61.767 62.300 0.009 0.000 0.881 245 V CB 1.777 33.608 31.823 0.013 0.000 0.983 245 V HN 0.592 nan 8.190 nan 0.000 0.445 246 L N 7.989 129.229 121.223 0.029 0.000 2.307 246 L HA 0.528 4.877 4.340 0.014 0.000 0.282 246 L C -2.008 174.918 176.870 0.093 0.000 1.051 246 L CA -1.695 53.190 54.840 0.075 0.000 0.804 246 L CB 1.323 43.427 42.059 0.074 0.000 1.197 246 L HN 0.503 nan 8.230 nan 0.000 0.431 247 P HA 0.021 nan 4.420 nan 0.000 0.270 247 P C -0.187 177.167 177.300 0.090 0.000 1.223 247 P CA -0.138 62.981 63.100 0.031 0.000 0.785 247 P CB 0.678 32.309 31.700 -0.115 0.000 0.923 248 E N 0.364 120.561 120.200 -0.005 0.000 2.651 248 E HA 0.084 4.442 4.350 0.014 0.000 0.208 248 E C -0.269 176.312 176.600 -0.031 0.000 0.997 248 E CA -0.138 56.290 56.400 0.046 0.000 1.020 248 E CB -0.321 29.393 29.700 0.024 0.000 1.052 248 E HN 0.211 nan 8.360 nan 0.000 0.465 249 K N 0.596 120.840 120.400 -0.260 0.000 2.455 249 K HA -0.041 4.287 4.320 0.014 0.000 0.269 249 K C 0.079 176.565 176.600 -0.190 0.000 0.972 249 K CA 0.966 56.990 56.287 -0.438 0.000 0.938 249 K CB 0.417 32.291 32.500 -1.042 0.000 0.931 249 K HN 0.161 nan 8.250 nan 0.000 0.507 250 D N -1.210 119.104 120.400 -0.144 0.000 2.441 250 D HA 0.018 4.666 4.640 0.014 0.000 0.210 250 D C -0.056 176.277 176.300 0.056 0.000 1.102 250 D CA -0.035 53.992 54.000 0.044 0.000 0.840 250 D CB 0.621 41.436 40.800 0.026 0.000 0.990 250 D HN 0.115 nan 8.370 nan 0.000 0.505 251 S N 0.016 115.640 115.700 -0.127 0.000 2.707 251 S HA 0.485 4.964 4.470 0.014 0.000 0.312 251 S C -1.865 172.629 174.600 -0.177 0.000 1.116 251 S CA -0.742 57.427 58.200 -0.051 0.000 1.078 251 S CB 0.261 63.423 63.200 -0.064 0.000 0.997 251 S HN 0.132 nan 8.310 nan 0.000 0.477 252 W N 2.892 124.187 121.300 -0.008 0.000 2.475 252 W HA 0.470 5.140 4.660 0.017 0.000 0.317 252 W C 0.513 177.027 176.519 -0.008 0.000 1.046 252 W CA -0.640 56.700 57.345 -0.009 0.000 1.215 252 W CB 1.374 30.829 29.460 -0.009 0.000 1.335 252 W HN 0.577 nan 8.180 nan 0.000 0.471 253 T N -1.497 113.167 114.554 0.184 0.000 2.929 253 T HA 0.299 4.657 4.350 0.014 0.000 0.284 253 T C 0.874 175.646 174.700 0.119 0.000 1.014 253 T CA -0.783 61.384 62.100 0.112 0.000 1.051 253 T CB 1.536 70.434 68.868 0.050 0.000 1.028 253 T HN 0.227 nan 8.240 nan 0.000 0.485 254 V N 1.940 121.901 119.914 0.078 0.000 2.277 254 V HA -0.280 3.848 4.120 0.014 0.000 0.253 254 V C 2.924 179.055 176.094 0.063 0.000 1.067 254 V CA 2.433 64.769 62.300 0.060 0.000 1.047 254 V CB -1.001 30.844 31.823 0.036 0.000 0.649 254 V HN 1.020 nan 8.190 nan 0.000 0.447 255 N N -0.222 118.510 118.700 0.054 0.000 2.120 255 N HA -0.197 4.551 4.740 0.014 0.000 0.188 255 N C 1.589 177.141 175.510 0.071 0.000 1.024 255 N CA 1.830 54.908 53.050 0.046 0.000 0.852 255 N CB -0.178 38.325 38.487 0.026 0.000 1.003 255 N HN 0.527 nan 8.380 nan 0.000 0.424 256 D N 1.039 121.501 120.400 0.103 0.000 2.104 256 D HA -0.131 4.518 4.640 0.014 0.000 0.194 256 D C 2.132 178.577 176.300 0.242 0.000 0.994 256 D CA 0.813 54.911 54.000 0.163 0.000 0.830 256 D CB -0.281 40.639 40.800 0.200 0.000 0.959 256 D HN 0.391 nan 8.370 nan 0.000 0.452 257 I N 1.046 121.757 120.570 0.235 0.000 2.208 257 I HA -0.286 3.893 4.170 0.014 0.000 0.245 257 I C 2.567 178.726 176.117 0.070 0.000 1.097 257 I CA 1.105 62.484 61.300 0.131 0.000 1.363 257 I CB -0.231 37.805 38.000 0.060 0.000 1.051 257 I HN 0.000 nan 8.210 nan 0.000 0.413 258 Q N 0.434 120.272 119.800 0.063 0.000 2.084 258 Q HA -0.227 4.122 4.340 0.014 0.000 0.202 258 Q C 2.217 178.241 176.000 0.041 0.000 0.978 258 Q CA 1.301 57.127 55.803 0.038 0.000 0.844 258 Q CB -0.065 28.690 28.738 0.029 0.000 0.898 258 Q HN 0.284 nan 8.270 nan 0.000 0.426 259 K N 0.860 121.293 120.400 0.054 0.000 2.026 259 K HA -0.149 4.179 4.320 0.014 0.000 0.208 259 K C 1.869 178.503 176.600 0.058 0.000 1.048 259 K CA 0.767 57.081 56.287 0.045 0.000 0.929 259 K CB -0.641 31.886 32.500 0.045 0.000 0.713 259 K HN 0.070 nan 8.250 nan 0.000 0.439 260 L N 0.378 121.658 121.223 0.094 0.000 1.989 260 L HA -0.173 4.175 4.340 0.014 0.000 0.211 260 L C 1.873 178.770 176.870 0.046 0.000 1.071 260 L CA 1.607 56.500 54.840 0.089 0.000 0.749 260 L CB -0.612 41.517 42.059 0.116 0.000 0.890 260 L HN -0.013 nan 8.230 nan 0.000 0.431 261 V N 0.345 120.275 119.914 0.027 0.000 2.324 261 V HA -0.274 3.854 4.120 0.014 0.000 0.250 261 V C 2.631 178.750 176.094 0.042 0.000 1.060 261 V CA 1.881 64.191 62.300 0.017 0.000 1.042 261 V CB -1.831 29.995 31.823 0.005 0.000 0.650 261 V HN 0.673 nan 8.190 nan 0.000 0.450 262 G N -0.325 108.501 108.800 0.044 0.000 2.421 262 G HA2 -0.224 3.745 3.960 0.014 0.000 0.216 262 G HA3 -0.224 3.745 3.960 0.014 0.000 0.216 262 G C 1.654 176.606 174.900 0.086 0.000 1.171 262 G CA 0.647 45.778 45.100 0.053 0.000 0.775 262 G HN 0.361 nan 8.290 nan 0.000 0.543 263 K N -0.103 120.341 120.400 0.073 0.000 2.103 263 K HA 0.114 4.443 4.320 0.014 0.000 0.204 263 K C 2.430 179.126 176.600 0.160 0.000 1.052 263 K CA 0.247 56.599 56.287 0.108 0.000 0.945 263 K CB -0.763 31.777 32.500 0.066 0.000 0.722 263 K HN 0.209 nan 8.250 nan 0.000 0.443 264 L N 1.714 122.995 121.223 0.096 0.000 2.046 264 L HA -0.167 4.182 4.340 0.014 0.000 0.208 264 L C 1.863 178.795 176.870 0.102 0.000 1.077 264 L CA 1.556 56.438 54.840 0.070 0.000 0.747 264 L CB -1.209 40.864 42.059 0.024 0.000 0.896 264 L HN 0.195 nan 8.230 nan 0.000 0.432 265 N N -1.108 117.663 118.700 0.119 0.000 2.043 265 N HA -0.280 4.469 4.740 0.014 0.000 0.193 265 N C 1.725 177.359 175.510 0.206 0.000 1.037 265 N CA 1.568 54.699 53.050 0.134 0.000 0.851 265 N CB -0.407 38.157 38.487 0.129 0.000 1.027 265 N HN 0.494 nan 8.380 nan 0.000 0.422 266 W N 1.555 122.875 121.300 0.033 0.000 2.290 266 W HA -0.342 4.327 4.660 0.016 0.000 0.323 266 W C 1.943 178.518 176.519 0.093 0.000 1.260 266 W CA 1.958 59.331 57.345 0.046 0.000 1.266 266 W CB -0.500 28.967 29.460 0.011 0.000 1.149 266 W HN 0.156 nan 8.180 nan 0.000 0.482 267 A N 0.722 123.604 122.820 0.104 0.000 1.948 267 A HA -0.264 4.064 4.320 0.014 0.000 0.220 267 A C 1.958 179.541 177.584 -0.002 0.000 1.177 267 A CA 2.496 54.552 52.037 0.032 0.000 0.636 267 A CB -1.311 17.760 19.000 0.118 0.000 0.815 267 A HN 0.390 nan 8.150 nan 0.000 0.449 268 S N 0.294 115.997 115.700 0.004 0.000 2.413 268 S HA -0.314 4.164 4.470 0.014 0.000 0.237 268 S C 1.981 176.539 174.600 -0.069 0.000 1.044 268 S CA 1.780 59.972 58.200 -0.014 0.000 1.024 268 S CB -0.547 62.655 63.200 0.003 0.000 0.829 268 S HN 0.926 nan 8.310 nan 0.000 0.475 269 Q N -0.182 119.554 119.800 -0.107 0.000 2.500 269 Q HA 0.050 4.399 4.340 0.014 0.000 0.213 269 Q C 1.616 177.605 176.000 -0.019 0.000 0.974 269 Q CA 1.071 56.845 55.803 -0.048 0.000 0.918 269 Q CB -0.096 28.639 28.738 -0.006 0.000 0.980 269 Q HN 0.581 nan 8.270 nan 0.000 0.505 270 I N -1.807 118.686 120.570 -0.129 0.000 5.010 270 I HA 0.191 4.370 4.170 0.014 0.000 0.329 270 I C -0.774 175.143 176.117 -0.333 0.000 1.229 270 I CA -0.457 60.678 61.300 -0.274 0.000 1.399 270 I CB 0.972 38.635 38.000 -0.561 0.000 1.459 270 I HN -0.010 nan 8.210 nan 0.000 0.500 271 Y N 3.988 124.193 120.300 -0.157 0.000 2.477 271 Y HA 0.471 5.028 4.550 0.013 0.000 0.349 271 Y C -2.163 173.678 175.900 -0.098 0.000 0.977 271 Y CA -2.601 55.427 58.100 -0.120 0.000 1.214 271 Y CB 0.035 38.439 38.460 -0.093 0.000 1.124 271 Y HN 0.057 nan 8.280 nan 0.000 0.521 272 P HA 0.151 nan 4.420 nan 0.000 0.271 272 P C 0.722 178.035 177.300 0.023 0.000 1.218 272 P CA 0.694 63.789 63.100 -0.009 0.000 0.780 272 P CB 0.901 32.583 31.700 -0.030 0.000 0.901 273 G N 1.662 110.465 108.800 0.005 0.000 2.162 273 G HA2 -0.207 3.761 3.960 0.014 0.000 0.260 273 G HA3 -0.207 3.761 3.960 0.014 0.000 0.260 273 G C 0.203 175.104 174.900 0.003 0.000 0.976 273 G CA -0.503 44.600 45.100 0.005 0.000 0.655 273 G HN 0.432 nan 8.290 nan 0.000 0.533 274 I N 0.514 121.089 120.570 0.009 0.000 2.588 274 I HA 0.356 4.534 4.170 0.014 0.000 0.283 274 I C 0.684 176.797 176.117 -0.008 0.000 1.119 274 I CA 0.460 61.758 61.300 -0.003 0.000 1.419 274 I CB 0.993 38.997 38.000 0.007 0.000 1.394 274 I HN 0.124 nan 8.210 nan 0.000 0.562 275 K N 4.194 124.583 120.400 -0.020 0.000 2.427 275 K HA 0.491 4.820 4.320 0.014 0.000 0.252 275 K C 0.077 176.659 176.600 -0.031 0.000 0.931 275 K CA -0.521 55.753 56.287 -0.022 0.000 0.793 275 K CB 2.751 35.234 32.500 -0.028 0.000 1.211 275 K HN 0.427 nan 8.250 nan 0.000 0.426 276 V N -0.554 119.344 119.914 -0.027 0.000 3.276 276 V HA 0.227 4.356 4.120 0.014 0.000 0.319 276 V C 1.512 177.583 176.094 -0.039 0.000 1.476 276 V CA -0.137 62.142 62.300 -0.035 0.000 1.097 276 V CB 0.273 32.084 31.823 -0.019 0.000 0.988 276 V HN 0.753 nan 8.190 nan 0.000 0.473 277 R N 0.677 121.155 120.500 -0.036 0.000 2.097 277 R HA -0.152 4.196 4.340 0.014 0.000 0.236 277 R C 2.326 178.598 176.300 -0.047 0.000 1.135 277 R CA 2.584 58.661 56.100 -0.037 0.000 0.934 277 R CB -0.149 30.129 30.300 -0.036 0.000 0.846 277 R HN 0.560 nan 8.270 nan 0.000 0.431 278 Q N 0.153 119.919 119.800 -0.057 0.000 2.170 278 Q HA -0.078 4.270 4.340 0.014 0.000 0.203 278 Q C 0.851 176.800 176.000 -0.085 0.000 0.976 278 Q CA 0.624 56.386 55.803 -0.067 0.000 0.858 278 Q CB -0.194 28.500 28.738 -0.073 0.000 0.907 278 Q HN 0.229 nan 8.270 nan 0.000 0.433 282 L N 2.041 123.236 121.223 -0.046 0.000 2.447 282 L HA -0.077 4.271 4.340 0.014 0.000 0.225 282 L C 1.575 178.432 176.870 -0.021 0.000 1.148 282 L CA 1.280 56.095 54.840 -0.041 0.000 0.808 282 L CB -0.670 41.350 42.059 -0.065 0.000 0.928 282 L HN 0.298 nan 8.230 nan 0.000 0.448 283 L N -1.058 120.154 121.223 -0.018 0.000 2.558 283 L HA 0.075 4.423 4.340 0.014 0.000 0.225 283 L C 1.217 178.083 176.870 -0.006 0.000 1.128 283 L CA 0.389 55.225 54.840 -0.007 0.000 0.868 283 L CB -0.672 41.384 42.059 -0.006 0.000 1.006 283 L HN 0.177 nan 8.230 nan 0.000 0.454 284 R N -0.117 120.377 120.500 -0.010 0.000 2.538 284 R HA 0.227 4.576 4.340 0.014 0.000 0.282 284 R C 1.389 177.686 176.300 -0.005 0.000 1.009 284 R CA 0.751 56.846 56.100 -0.008 0.000 1.063 284 R CB -0.160 30.133 30.300 -0.012 0.000 0.945 284 R HN 0.337 nan 8.270 nan 0.000 0.414 285 G N 1.916 110.714 108.800 -0.003 0.000 2.205 285 G HA2 -0.384 3.585 3.960 0.014 0.000 0.269 285 G HA3 -0.384 3.585 3.960 0.014 0.000 0.269 285 G C 0.417 175.318 174.900 0.001 0.000 0.977 285 G CA 0.914 46.014 45.100 -0.001 0.000 0.652 285 G HN 0.805 nan 8.290 nan 0.000 0.539 286 T N -1.196 113.360 114.554 0.003 0.000 2.939 286 T HA 0.370 4.729 4.350 0.014 0.000 0.312 286 T C 1.187 175.890 174.700 0.006 0.000 1.064 286 T CA 0.994 63.098 62.100 0.006 0.000 1.136 286 T CB 1.113 69.987 68.868 0.009 0.000 1.035 286 T HN 0.779 nan 8.240 nan 0.000 0.538 287 K N 0.763 121.168 120.400 0.007 0.000 2.360 287 K HA 0.658 4.986 4.320 0.014 0.000 0.196 287 K C 0.380 176.983 176.600 0.006 0.000 1.049 287 K CA 0.012 56.302 56.287 0.006 0.000 1.049 287 K CB 0.603 33.106 32.500 0.005 0.000 0.881 287 K HN 0.839 nan 8.250 nan 0.000 0.542 288 A N 0.215 123.040 122.820 0.009 0.000 2.604 288 A HA 0.500 4.828 4.320 0.014 0.000 0.295 288 A C -0.270 177.321 177.584 0.012 0.000 1.067 288 A CA -0.725 51.317 52.037 0.008 0.000 0.683 288 A CB 0.716 19.721 19.000 0.007 0.000 1.281 288 A HN 0.014 nan 8.150 nan 0.000 0.407 289 L N 1.017 122.246 121.223 0.010 0.000 2.131 289 L HA -0.085 4.263 4.340 0.014 0.000 0.210 289 L C 2.612 179.492 176.870 0.017 0.000 1.092 289 L CA 2.882 57.730 54.840 0.013 0.000 0.759 289 L CB -0.631 41.432 42.059 0.008 0.000 0.903 289 L HN 0.948 nan 8.230 nan 0.000 0.435 290 T N -4.003 110.558 114.554 0.012 0.000 3.107 290 T HA 0.023 4.382 4.350 0.014 0.000 0.249 290 T C 0.756 175.466 174.700 0.017 0.000 1.096 290 T CA -0.361 61.746 62.100 0.011 0.000 1.012 290 T CB -0.363 68.507 68.868 0.004 0.000 0.977 290 T HN 0.329 nan 8.240 nan 0.000 0.527 291 E N 1.591 121.804 120.200 0.021 0.000 2.376 291 E HA 0.237 4.596 4.350 0.014 0.000 0.266 291 E C -0.895 175.728 176.600 0.038 0.000 1.009 291 E CA -0.418 55.996 56.400 0.024 0.000 0.902 291 E CB 0.693 30.406 29.700 0.021 0.000 0.972 291 E HN 0.115 nan 8.360 nan 0.000 0.439 292 V N 6.269 126.206 119.914 0.039 0.000 2.406 292 V HA 0.226 4.354 4.120 0.014 0.000 0.272 292 V C -0.038 176.094 176.094 0.064 0.000 1.043 292 V CA -0.485 61.852 62.300 0.061 0.000 0.915 292 V CB 0.859 32.712 31.823 0.050 0.000 0.988 292 V HN 0.557 nan 8.190 nan 0.000 0.466 293 I N 8.237 128.859 120.570 0.087 0.000 2.377 293 I HA 0.490 4.669 4.170 0.014 0.000 0.293 293 I C -2.053 174.111 176.117 0.079 0.000 0.987 293 I CA -2.136 59.202 61.300 0.063 0.000 1.185 293 I CB 2.013 40.038 38.000 0.041 0.000 1.341 293 I HN 0.472 nan 8.210 nan 0.000 0.455 294 P HA 0.294 nan 4.420 nan 0.000 0.290 294 P C -0.781 176.522 177.300 0.006 0.000 1.276 294 P CA -0.505 62.626 63.100 0.051 0.000 0.808 294 P CB 0.997 32.719 31.700 0.037 0.000 0.966 295 L N 2.694 123.908 121.223 -0.015 0.000 2.426 295 L HA 0.169 4.518 4.340 0.014 0.000 0.271 295 L C 1.506 178.343 176.870 -0.055 0.000 1.169 295 L CA 0.060 54.848 54.840 -0.086 0.000 0.836 295 L CB 0.292 42.258 42.059 -0.155 0.000 1.112 295 L HN 0.498 nan 8.230 nan 0.000 0.465 296 T N -1.876 112.637 114.554 -0.067 0.000 2.874 296 T HA 0.109 4.467 4.350 0.014 0.000 0.281 296 T C 0.911 175.583 174.700 -0.048 0.000 0.994 296 T CA -0.738 61.334 62.100 -0.047 0.000 1.015 296 T CB 1.740 70.581 68.868 -0.046 0.000 1.028 296 T HN 0.702 nan 8.240 nan 0.000 0.523 297 E N 0.514 120.694 120.200 -0.034 0.000 2.086 297 E HA -0.260 4.098 4.350 0.014 0.000 0.200 297 E C 1.751 178.327 176.600 -0.040 0.000 1.012 297 E CA 1.857 58.239 56.400 -0.030 0.000 0.812 297 E CB -0.089 29.598 29.700 -0.022 0.000 0.743 297 E HN 0.804 nan 8.360 nan 0.000 0.453 298 E N -0.168 120.007 120.200 -0.042 0.000 2.150 298 E HA -0.112 4.247 4.350 0.014 0.000 0.193 298 E C 1.684 178.245 176.600 -0.065 0.000 0.985 298 E CA 1.078 57.450 56.400 -0.047 0.000 0.814 298 E CB -0.139 29.535 29.700 -0.043 0.000 0.752 298 E HN 0.389 nan 8.360 nan 0.000 0.466 299 A N 0.480 123.251 122.820 -0.082 0.000 1.970 299 A HA -0.121 4.207 4.320 0.014 0.000 0.216 299 A C 2.043 179.543 177.584 -0.139 0.000 1.170 299 A CA 1.301 53.266 52.037 -0.120 0.000 0.645 299 A CB -0.247 18.665 19.000 -0.146 0.000 0.816 299 A HN 0.147 nan 8.150 nan 0.000 0.447 300 E N -0.627 119.506 120.200 -0.112 0.000 2.152 300 E HA -0.070 4.289 4.350 0.014 0.000 0.192 300 E C 1.695 178.252 176.600 -0.072 0.000 0.983 300 E CA 0.505 56.845 56.400 -0.100 0.000 0.818 300 E CB -0.177 29.487 29.700 -0.059 0.000 0.758 300 E HN 0.420 nan 8.360 nan 0.000 0.467 301 L N 0.873 122.060 121.223 -0.060 0.000 2.046 301 L HA -0.160 4.188 4.340 0.014 0.000 0.208 301 L C 2.262 179.101 176.870 -0.052 0.000 1.077 301 L CA 1.884 56.697 54.840 -0.045 0.000 0.747 301 L CB -0.451 41.585 42.059 -0.039 0.000 0.896 301 L HN 0.203 nan 8.230 nan 0.000 0.432 302 E N -0.538 119.623 120.200 -0.066 0.000 2.031 302 E HA -0.240 4.118 4.350 0.014 0.000 0.193 302 E C 2.360 178.913 176.600 -0.078 0.000 0.994 302 E CA 1.146 57.505 56.400 -0.069 0.000 0.800 302 E CB -0.204 29.448 29.700 -0.079 0.000 0.752 302 E HN 0.429 nan 8.360 nan 0.000 0.447 303 L N 0.357 121.517 121.223 -0.106 0.000 1.989 303 L HA -0.227 4.122 4.340 0.014 0.000 0.211 303 L C 2.496 179.328 176.870 -0.062 0.000 1.071 303 L CA 1.647 56.419 54.840 -0.112 0.000 0.749 303 L CB -0.475 41.480 42.059 -0.172 0.000 0.890 303 L HN 0.277 nan 8.230 nan 0.000 0.431 304 A N -0.620 122.170 122.820 -0.049 0.000 1.883 304 A HA -0.302 4.027 4.320 0.014 0.000 0.217 304 A C 2.172 179.738 177.584 -0.030 0.000 1.186 304 A CA 1.982 54.003 52.037 -0.027 0.000 0.624 304 A CB -0.660 18.327 19.000 -0.021 0.000 0.822 304 A HN 0.594 nan 8.150 nan 0.000 0.444 305 E N -0.254 119.924 120.200 -0.036 0.000 2.077 305 E HA -0.213 4.146 4.350 0.014 0.000 0.193 305 E C 1.751 178.328 176.600 -0.040 0.000 0.989 305 E CA 1.263 57.644 56.400 -0.033 0.000 0.800 305 E CB -0.123 29.558 29.700 -0.032 0.000 0.746 305 E HN 0.582 nan 8.360 nan 0.000 0.452 306 N N 0.623 119.293 118.700 -0.050 0.000 2.142 306 N HA -0.164 4.584 4.740 0.014 0.000 0.186 306 N C 1.833 177.295 175.510 -0.080 0.000 1.023 306 N CA 0.762 53.773 53.050 -0.066 0.000 0.852 306 N CB -0.385 38.061 38.487 -0.068 0.000 0.998 306 N HN 0.159 nan 8.380 nan 0.000 0.424 307 R N 1.124 121.591 120.500 -0.056 0.000 2.103 307 R HA -0.124 4.224 4.340 0.014 0.000 0.242 307 R C 1.486 177.754 176.300 -0.054 0.000 1.142 307 R CA 1.251 57.322 56.100 -0.047 0.000 0.960 307 R CB 0.118 30.409 30.300 -0.015 0.000 0.858 307 R HN 0.143 nan 8.270 nan 0.000 0.439 308 E N 0.461 120.636 120.200 -0.041 0.000 2.110 308 E HA -0.172 4.186 4.350 0.014 0.000 0.193 308 E C 2.020 178.597 176.600 -0.039 0.000 0.988 308 E CA 1.038 57.419 56.400 -0.031 0.000 0.804 308 E CB -0.200 29.488 29.700 -0.019 0.000 0.745 308 E HN 0.459 nan 8.360 nan 0.000 0.458 309 I N 0.706 121.242 120.570 -0.057 0.000 2.179 309 I HA -0.276 3.902 4.170 0.014 0.000 0.242 309 I C 2.296 178.324 176.117 -0.148 0.000 1.088 309 I CA 0.983 62.251 61.300 -0.053 0.000 1.357 309 I CB -0.275 37.692 38.000 -0.056 0.000 1.051 309 I HN 0.055 nan 8.210 nan 0.000 0.409 310 L N 0.170 121.219 121.223 -0.289 0.000 2.275 310 L HA -0.153 4.195 4.340 0.014 0.000 0.215 310 L C 2.469 179.228 176.870 -0.186 0.000 1.119 310 L CA 0.965 55.531 54.840 -0.457 0.000 0.790 310 L CB -0.595 41.242 42.059 -0.370 0.000 0.919 310 L HN 0.179 nan 8.230 nan 0.000 0.443 311 K N 0.722 121.073 120.400 -0.083 0.000 2.032 311 K HA -0.173 4.155 4.320 0.014 0.000 0.209 311 K C 1.007 177.621 176.600 0.023 0.000 1.048 311 K CA 0.976 57.251 56.287 -0.020 0.000 0.927 311 K CB -0.091 32.403 32.500 -0.011 0.000 0.712 311 K HN 0.323 nan 8.250 nan 0.000 0.441 312 E N 2.396 122.622 120.200 0.043 0.000 2.217 312 E HA 0.107 4.465 4.350 0.014 0.000 0.279 312 E C -2.553 174.143 176.600 0.161 0.000 1.068 312 E CA -2.173 54.272 56.400 0.075 0.000 0.882 312 E CB 0.851 30.584 29.700 0.055 0.000 1.039 312 E HN -0.087 nan 8.360 nan 0.000 0.418 313 P HA 0.035 nan 4.420 nan 0.000 0.274 313 P C -0.856 176.447 177.300 0.005 0.000 1.231 313 P CA -0.409 62.790 63.100 0.166 0.000 0.790 313 P CB 1.097 32.873 31.700 0.128 0.000 0.951 314 V N -0.343 119.450 119.914 -0.201 0.000 3.001 314 V HA 0.861 4.989 4.120 0.014 0.000 0.314 314 V C -1.300 174.514 176.094 -0.466 0.000 1.099 314 V CA -0.894 61.128 62.300 -0.464 0.000 0.989 314 V CB 1.941 33.371 31.823 -0.655 0.000 1.040 314 V HN 0.761 nan 8.190 nan 0.000 0.434 315 H N 0.600 119.463 119.070 -0.346 0.000 2.856 315 H HA 0.834 5.400 4.556 0.015 0.000 0.355 315 H C -0.117 174.952 175.328 -0.433 0.000 1.079 315 H CA -0.199 55.610 56.048 -0.399 0.000 1.240 315 H CB 1.254 30.890 29.762 -0.209 0.000 1.701 315 H HN 1.082 nan 8.280 nan 0.000 0.527 316 G N 1.671 110.082 108.800 -0.648 0.000 2.444 316 G HA2 0.422 4.391 3.960 0.014 0.000 0.268 316 G HA3 0.422 4.391 3.960 0.014 0.000 0.268 316 G C -0.513 174.438 174.900 0.086 0.000 1.203 316 G CA -0.448 44.457 45.100 -0.323 0.000 0.835 316 G HN 0.616 nan 8.290 nan 0.000 0.543 317 V N 1.648 121.666 119.914 0.173 0.000 3.295 317 V HA 0.568 4.697 4.120 0.014 0.000 0.308 317 V C -0.301 175.867 176.094 0.123 0.000 1.068 317 V CA -0.787 61.578 62.300 0.108 0.000 1.062 317 V CB 1.132 33.034 31.823 0.132 0.000 1.162 317 V HN 0.590 nan 8.190 nan 0.000 0.456 318 Y N 1.159 121.615 120.300 0.260 0.000 2.418 318 Y HA 0.324 4.883 4.550 0.015 0.000 0.327 318 Y C -0.094 175.951 175.900 0.241 0.000 1.309 318 Y CA -0.230 58.008 58.100 0.230 0.000 1.423 318 Y CB 0.394 38.948 38.460 0.156 0.000 1.423 318 Y HN 0.607 nan 8.280 nan 0.000 0.532 319 Y N 1.387 121.892 120.300 0.342 0.000 2.359 319 Y HA 0.161 4.719 4.550 0.014 0.000 0.334 319 Y C -0.347 175.621 175.900 0.113 0.000 1.058 319 Y CA -0.636 57.581 58.100 0.195 0.000 1.244 319 Y CB 0.527 39.171 38.460 0.307 0.000 1.187 319 Y HN 0.492 nan 8.280 nan 0.000 0.510 320 D N 9.380 129.507 120.400 -0.455 0.000 2.485 320 D HA 0.201 4.849 4.640 0.014 0.000 0.229 320 D C -1.809 173.953 176.300 -0.897 0.000 1.101 320 D CA -2.678 51.026 54.000 -0.493 0.000 0.906 320 D CB 1.317 41.991 40.800 -0.209 0.000 1.019 320 D HN 0.387 nan 8.370 nan 0.000 0.516 321 P HA -0.171 nan 4.420 nan 0.000 0.224 321 P C 0.999 178.131 177.300 -0.281 0.000 1.142 321 P CA 0.754 63.432 63.100 -0.702 0.000 0.778 321 P CB 0.224 31.754 31.700 -0.285 0.000 0.764 322 S N -2.073 113.479 115.700 -0.246 0.000 2.470 322 S HA 0.063 4.541 4.470 0.014 0.000 0.225 322 S C 0.993 175.529 174.600 -0.106 0.000 1.006 322 S CA 0.030 58.154 58.200 -0.128 0.000 0.934 322 S CB -0.329 62.812 63.200 -0.099 0.000 0.778 322 S HN 0.106 nan 8.310 nan 0.000 0.517 323 K N 1.321 121.636 120.400 -0.142 0.000 2.166 323 K HA 0.410 4.738 4.320 0.014 0.000 0.245 323 K C -0.985 175.571 176.600 -0.074 0.000 0.967 323 K CA -0.840 55.392 56.287 -0.091 0.000 0.863 323 K CB 0.667 33.120 32.500 -0.077 0.000 1.107 323 K HN 0.128 nan 8.250 nan 0.000 0.436 324 D N 1.125 121.487 120.400 -0.064 0.000 2.371 324 D HA 0.179 4.827 4.640 0.014 0.000 0.242 324 D C -0.151 176.060 176.300 -0.149 0.000 1.218 324 D CA 0.114 54.062 54.000 -0.086 0.000 0.945 324 D CB 0.684 41.432 40.800 -0.086 0.000 1.137 324 D HN 0.181 nan 8.370 nan 0.000 0.464 325 L N 1.510 122.593 121.223 -0.233 0.000 2.322 325 L HA 0.401 4.750 4.340 0.014 0.000 0.281 325 L C -0.415 176.183 176.870 -0.452 0.000 1.014 325 L CA -0.753 53.846 54.840 -0.402 0.000 0.815 325 L CB 1.460 43.197 42.059 -0.537 0.000 1.247 325 L HN 0.091 nan 8.230 nan 0.000 0.421 326 I N 2.665 122.875 120.570 -0.599 0.000 2.465 326 I HA 0.577 4.755 4.170 0.014 0.000 0.291 326 I C 0.041 175.647 176.117 -0.852 0.000 1.014 326 I CA -0.535 60.335 61.300 -0.717 0.000 1.093 326 I CB 1.761 39.256 38.000 -0.842 0.000 1.267 326 I HN 0.572 nan 8.210 nan 0.000 0.431 327 A N 5.298 127.695 122.820 -0.706 0.000 2.331 327 A HA 0.707 5.036 4.320 0.014 0.000 0.320 327 A C -0.486 176.945 177.584 -0.256 0.000 1.138 327 A CA -0.529 51.185 52.037 -0.538 0.000 0.790 327 A CB 1.457 19.960 19.000 -0.828 0.000 1.206 327 A HN 0.772 nan 8.150 nan 0.000 0.470 328 E N 2.007 122.164 120.200 -0.071 0.000 2.234 328 E HA 0.650 5.008 4.350 0.014 0.000 0.266 328 E C -1.420 175.268 176.600 0.146 0.000 0.877 328 E CA -0.422 56.011 56.400 0.056 0.000 0.758 328 E CB 1.316 31.063 29.700 0.079 0.000 1.170 328 E HN 0.639 nan 8.360 nan 0.000 0.415 329 I N 2.959 123.619 120.570 0.151 0.000 2.509 329 I HA 0.376 4.555 4.170 0.014 0.000 0.293 329 I C -0.766 175.481 176.117 0.218 0.000 1.020 329 I CA -0.957 60.465 61.300 0.202 0.000 1.088 329 I CB 1.946 40.024 38.000 0.130 0.000 1.267 329 I HN 0.425 nan 8.210 nan 0.000 0.430 330 Q N 3.667 123.627 119.800 0.268 0.000 2.423 330 Q HA 0.435 4.783 4.340 0.014 0.000 0.278 330 Q C -0.937 175.190 176.000 0.210 0.000 1.097 330 Q CA -0.919 55.009 55.803 0.209 0.000 0.809 330 Q CB 2.585 31.383 28.738 0.099 0.000 1.391 330 Q HN 0.363 nan 8.270 nan 0.000 0.428 331 K N 1.370 121.750 120.400 -0.033 0.000 2.285 331 K HA 0.086 4.415 4.320 0.014 0.000 0.286 331 K C 0.132 176.566 176.600 -0.277 0.000 1.072 331 K CA 0.130 56.108 56.287 -0.515 0.000 0.913 331 K CB 0.664 32.763 32.500 -0.668 0.000 1.067 331 K HN 0.696 nan 8.250 nan 0.000 0.479 332 Q N 2.547 122.190 119.800 -0.261 0.000 2.356 332 Q HA 0.139 4.488 4.340 0.014 0.000 0.205 332 Q C -0.057 175.850 176.000 -0.154 0.000 0.901 332 Q CA 0.225 55.947 55.803 -0.136 0.000 0.938 332 Q CB 0.572 29.271 28.738 -0.066 0.000 1.081 332 Q HN 0.919 nan 8.270 nan 0.000 0.517 333 G N 0.147 108.799 108.800 -0.247 0.000 2.337 333 G HA2 -0.075 3.894 3.960 0.014 0.000 0.298 333 G HA3 -0.075 3.894 3.960 0.014 0.000 0.298 333 G C -1.832 172.914 174.900 -0.256 0.000 1.335 333 G CA -0.961 44.023 45.100 -0.192 0.000 0.875 333 G HN 0.146 nan 8.290 nan 0.000 0.579 334 Q N -0.133 119.563 119.800 -0.173 0.000 2.283 334 Q HA 0.364 4.713 4.340 0.014 0.000 0.301 334 Q C 1.640 177.560 176.000 -0.133 0.000 1.063 334 Q CA 1.964 57.673 55.803 -0.156 0.000 0.952 334 Q CB 0.169 28.843 28.738 -0.107 0.000 1.166 334 Q HN 2.363 nan 8.270 nan 0.000 0.381 335 G N 2.904 111.645 108.800 -0.099 0.000 2.322 335 G HA2 -0.275 3.694 3.960 0.014 0.000 0.264 335 G HA3 -0.275 3.694 3.960 0.014 0.000 0.264 335 G C -0.079 174.843 174.900 0.036 0.000 0.992 335 G CA 0.489 45.612 45.100 0.039 0.000 0.624 335 G HN 0.591 nan 8.290 nan 0.000 0.543 336 Q N -0.437 119.256 119.800 -0.180 0.000 2.278 336 Q HA 0.584 4.932 4.340 0.014 0.000 0.257 336 Q C -0.727 175.104 176.000 -0.281 0.000 0.928 336 Q CA -0.190 55.550 55.803 -0.105 0.000 0.932 336 Q CB 1.040 29.727 28.738 -0.085 0.000 1.221 336 Q HN 0.499 nan 8.270 nan 0.000 0.434 337 W N 0.835 122.213 121.300 0.131 0.000 2.844 337 W HA 0.507 5.180 4.660 0.020 0.000 0.340 337 W C -0.146 176.456 176.519 0.138 0.000 1.093 337 W CA -0.599 56.821 57.345 0.124 0.000 1.212 337 W CB 1.738 31.272 29.460 0.124 0.000 1.422 337 W HN 0.421 nan 8.180 nan 0.000 0.515 338 T N -0.242 114.521 114.554 0.348 0.000 2.893 338 T HA 0.808 5.167 4.350 0.014 0.000 0.291 338 T C -1.246 173.608 174.700 0.257 0.000 1.028 338 T CA -0.790 61.427 62.100 0.194 0.000 0.995 338 T CB 1.848 70.760 68.868 0.073 0.000 1.051 338 T HN 0.488 nan 8.240 nan 0.000 0.470 339 Y N -0.752 119.614 120.300 0.110 0.000 2.625 339 Y HA 0.763 5.320 4.550 0.012 0.000 0.338 339 Y C -1.526 174.403 175.900 0.049 0.000 1.123 339 Y CA -1.341 56.803 58.100 0.074 0.000 1.046 339 Y CB 1.626 40.132 38.460 0.076 0.000 1.299 339 Y HN 0.780 nan 8.280 nan 0.000 0.464 340 Q N 2.418 122.353 119.800 0.225 0.000 2.284 340 Q HA 0.528 4.876 4.340 0.014 0.000 0.269 340 Q C -1.913 174.163 176.000 0.127 0.000 1.026 340 Q CA -0.731 55.150 55.803 0.130 0.000 0.831 340 Q CB 2.943 31.712 28.738 0.051 0.000 1.322 340 Q HN 0.825 nan 8.270 nan 0.000 0.419 341 I N 3.430 124.066 120.570 0.110 0.000 2.339 341 I HA 0.455 4.633 4.170 0.014 0.000 0.290 341 I C -0.772 175.288 176.117 -0.095 0.000 0.994 341 I CA -0.596 60.628 61.300 -0.128 0.000 1.191 341 I CB 0.686 38.630 38.000 -0.093 0.000 1.343 341 I HN 0.562 nan 8.210 nan 0.000 0.458 342 Y N 3.091 123.312 120.300 -0.133 0.000 2.638 342 Y HA 0.652 5.209 4.550 0.012 0.000 0.339 342 Y C 0.148 175.971 175.900 -0.128 0.000 1.084 342 Y CA -0.993 57.048 58.100 -0.100 0.000 1.068 342 Y CB 1.063 39.477 38.460 -0.077 0.000 1.294 342 Y HN 0.490 nan 8.280 nan 0.000 0.480 343 Q N 0.021 119.926 119.800 0.176 0.000 2.581 343 Q HA 0.226 4.575 4.340 0.014 0.000 0.222 343 Q C -0.557 175.571 176.000 0.214 0.000 0.904 343 Q CA 0.117 55.970 55.803 0.083 0.000 0.923 343 Q CB 0.899 29.641 28.738 0.007 0.000 1.117 343 Q HN 0.750 nan 8.270 nan 0.000 0.618 344 E N 1.955 122.269 120.200 0.190 0.000 2.197 344 E HA 0.231 4.589 4.350 0.014 0.000 0.281 344 E C -2.570 174.077 176.600 0.078 0.000 0.995 344 E CA -2.473 53.999 56.400 0.121 0.000 0.808 344 E CB 1.364 31.102 29.700 0.064 0.000 1.093 344 E HN -0.114 nan 8.360 nan 0.000 0.394 345 P HA -0.176 nan 4.420 nan 0.000 0.252 345 P C -0.713 176.574 177.300 -0.022 0.000 1.136 345 P CA 0.945 63.935 63.100 -0.184 0.000 0.778 345 P CB -0.102 31.596 31.700 -0.002 0.000 0.722 346 F N 0.697 120.134 119.950 -0.855 0.000 2.890 346 F HA -0.265 4.268 4.527 0.009 0.000 0.346 346 F C 1.084 176.775 175.800 -0.182 0.000 0.660 346 F CA 0.985 58.733 58.000 -0.420 0.000 1.091 346 F CB -1.967 36.867 39.000 -0.277 0.000 1.535 346 F HN 0.328 nan 8.300 nan 0.000 0.314 347 K N 1.850 122.269 120.400 0.030 0.000 2.155 347 K HA 0.114 4.443 4.320 0.014 0.000 0.240 347 K C 0.220 176.901 176.600 0.135 0.000 1.193 347 K CA -0.219 56.116 56.287 0.080 0.000 1.104 347 K CB -0.148 32.401 32.500 0.082 0.000 1.558 347 K HN 0.053 nan 8.250 nan 0.000 0.313 348 N N 2.438 121.200 118.700 0.103 0.000 2.412 348 N HA -0.065 4.684 4.740 0.014 0.000 0.258 348 N C 0.870 176.493 175.510 0.188 0.000 1.236 348 N CA 0.301 53.431 53.050 0.134 0.000 0.882 348 N CB 0.805 39.322 38.487 0.049 0.000 1.066 348 N HN 0.413 nan 8.380 nan 0.000 0.465 349 L N 1.564 122.933 121.223 0.244 0.000 2.269 349 L HA 0.206 4.554 4.340 0.014 0.000 0.200 349 L C 1.070 178.253 176.870 0.521 0.000 1.069 349 L CA 0.827 55.889 54.840 0.370 0.000 0.804 349 L CB 0.136 42.363 42.059 0.279 0.000 0.987 349 L HN 0.487 nan 8.230 nan 0.000 0.468 350 K N -1.231 119.400 120.400 0.385 0.000 2.548 350 K HA 0.458 4.786 4.320 0.014 0.000 0.282 350 K C -1.407 175.311 176.600 0.197 0.000 1.006 350 K CA -0.375 56.146 56.287 0.390 0.000 0.892 350 K CB 2.197 34.927 32.500 0.383 0.000 1.499 350 K HN 0.008 nan 8.250 nan 0.000 0.433 351 T N -1.828 112.766 114.554 0.066 0.000 2.787 351 T HA 0.871 5.229 4.350 0.014 0.000 0.297 351 T C -0.273 174.146 174.700 -0.469 0.000 1.221 351 T CA -0.493 61.494 62.100 -0.188 0.000 1.006 351 T CB 1.878 70.656 68.868 -0.150 0.000 1.328 351 T HN 0.824 nan 8.240 nan 0.000 0.509 352 G N -0.018 108.228 108.800 -0.924 0.000 2.356 352 G HA2 0.547 4.516 3.960 0.014 0.000 0.294 352 G HA3 0.547 4.516 3.960 0.014 0.000 0.294 352 G C -2.072 172.485 174.900 -0.572 0.000 1.423 352 G CA -1.014 43.626 45.100 -0.767 0.000 0.806 352 G HN 0.789 nan 8.290 nan 0.000 0.527 353 K N -1.169 119.179 120.400 -0.087 0.000 2.313 353 K HA 0.726 5.054 4.320 0.014 0.000 0.235 353 K C -1.815 175.003 176.600 0.362 0.000 1.035 353 K CA -0.984 55.385 56.287 0.137 0.000 0.868 353 K CB 2.533 35.089 32.500 0.095 0.000 1.232 353 K HN 0.547 nan 8.250 nan 0.000 0.459 354 Y N -0.734 119.713 120.300 0.245 0.000 2.348 354 Y HA 0.412 4.971 4.550 0.014 0.000 0.321 354 Y C -1.103 174.952 175.900 0.257 0.000 1.163 354 Y CA -0.412 57.829 58.100 0.235 0.000 1.070 354 Y CB 1.516 40.107 38.460 0.219 0.000 1.250 354 Y HN 0.629 nan 8.280 nan 0.000 0.425 355 A N 4.807 127.590 122.820 -0.063 0.000 2.427 355 A HA 0.278 4.606 4.320 0.014 0.000 0.225 355 A C 0.582 178.088 177.584 -0.130 0.000 1.257 355 A CA -0.311 51.743 52.037 0.028 0.000 0.985 355 A CB 0.250 19.257 19.000 0.010 0.000 1.136 355 A HN 0.488 nan 8.150 nan 0.000 0.538 356 R N 1.183 121.361 120.500 -0.535 0.000 2.730 356 R HA -0.064 4.284 4.340 0.014 0.000 0.327 356 R C -0.561 175.671 176.300 -0.114 0.000 0.825 356 R CA 0.615 56.456 56.100 -0.433 0.000 1.130 356 R CB -0.485 29.368 30.300 -0.745 0.000 0.883 356 R HN 0.551 nan 8.270 nan 0.000 0.407 357 M N 6.275 125.861 119.600 -0.023 0.000 2.047 357 M HA 0.212 4.700 4.480 0.014 0.000 0.342 357 M C -0.255 176.064 176.300 0.032 0.000 1.058 357 M CA -0.417 54.911 55.300 0.048 0.000 0.991 357 M CB 0.581 33.201 32.600 0.034 0.000 1.474 357 M HN 0.269 nan 8.290 nan 0.000 0.419 358 R N 3.876 124.414 120.500 0.063 0.000 2.408 358 R HA 0.544 4.893 4.340 0.014 0.000 0.308 358 R C 0.026 176.365 176.300 0.065 0.000 1.210 358 R CA -0.171 55.966 56.100 0.062 0.000 1.115 358 R CB 0.156 30.508 30.300 0.086 0.000 1.127 358 R HN 0.957 nan 8.270 nan 0.000 0.523 359 G N 0.612 109.433 108.800 0.035 0.000 2.576 359 G HA2 -0.055 3.913 3.960 0.014 0.000 0.686 359 G HA3 -0.055 3.913 3.960 0.014 0.000 0.686 359 G C 0.315 175.172 174.900 -0.072 0.000 1.242 359 G CA -0.494 44.617 45.100 0.017 0.000 0.819 359 G HN 0.444 nan 8.290 nan 0.000 0.655 360 A N 0.892 123.579 122.820 -0.221 0.000 2.067 360 A HA 0.257 4.585 4.320 0.014 0.000 0.219 360 A C 0.999 178.281 177.584 -0.503 0.000 1.158 360 A CA 1.918 53.701 52.037 -0.424 0.000 0.661 360 A CB -0.348 18.273 19.000 -0.632 0.000 0.801 360 A HN 0.991 nan 8.150 nan 0.000 0.452 361 H N -1.067 118.042 119.070 0.065 0.000 2.690 361 H HA 0.642 5.206 4.556 0.013 0.000 0.368 361 H C -0.701 174.654 175.328 0.046 0.000 1.150 361 H CA 0.132 56.209 56.048 0.048 0.000 1.174 361 H CB 1.609 31.404 29.762 0.056 0.000 1.684 361 H HN 0.198 nan 8.280 nan 0.000 0.538 362 T N 0.540 115.169 114.554 0.125 0.000 2.733 362 T HA 0.306 4.664 4.350 0.014 0.000 0.312 362 T C -0.616 174.052 174.700 -0.053 0.000 1.590 362 T CA -1.269 60.848 62.100 0.028 0.000 1.005 362 T CB 1.673 70.557 68.868 0.026 0.000 1.528 362 T HN 0.744 nan 8.240 nan 0.000 0.496 363 N N -1.192 117.402 118.700 -0.176 0.000 2.380 363 N HA 0.506 5.255 4.740 0.014 0.000 0.290 363 N C -0.187 175.212 175.510 -0.186 0.000 1.236 363 N CA -0.869 52.040 53.050 -0.236 0.000 0.780 363 N CB 0.825 39.040 38.487 -0.453 0.000 1.438 363 N HN 0.370 nan 8.380 nan 0.000 0.491 364 D N -0.104 120.255 120.400 -0.068 0.000 2.149 364 D HA -0.106 4.542 4.640 0.014 0.000 0.198 364 D C 1.667 177.928 176.300 -0.065 0.000 0.990 364 D CA 1.105 55.182 54.000 0.128 0.000 0.839 364 D CB -0.214 40.733 40.800 0.244 0.000 0.948 364 D HN 0.385 nan 8.370 nan 0.000 0.460 365 V N 0.839 120.556 119.914 -0.328 0.000 2.407 365 V HA -0.237 3.892 4.120 0.014 0.000 0.248 365 V C 2.398 178.168 176.094 -0.541 0.000 1.055 365 V CA 1.584 63.598 62.300 -0.476 0.000 1.049 365 V CB -0.463 30.873 31.823 -0.813 0.000 0.662 365 V HN 0.167 nan 8.190 nan 0.000 0.455 366 K N -0.183 119.831 120.400 -0.645 0.000 2.025 366 K HA -0.208 4.120 4.320 0.014 0.000 0.207 366 K C 2.338 178.764 176.600 -0.290 0.000 1.049 366 K CA 1.584 57.610 56.287 -0.435 0.000 0.933 366 K CB -0.107 32.147 32.500 -0.410 0.000 0.714 366 K HN 0.463 nan 8.250 nan 0.000 0.438 367 Q N 0.326 119.980 119.800 -0.244 0.000 2.046 367 Q HA -0.122 4.226 4.340 0.014 0.000 0.200 367 Q C 2.098 177.670 176.000 -0.713 0.000 0.975 367 Q CA 1.128 56.786 55.803 -0.242 0.000 0.836 367 Q CB -0.062 28.735 28.738 0.097 0.000 0.896 367 Q HN 0.342 nan 8.270 nan 0.000 0.428 368 L N 0.544 121.237 121.223 -0.884 0.000 2.079 368 L HA -0.172 4.176 4.340 0.014 0.000 0.210 368 L C 1.777 178.130 176.870 -0.861 0.000 1.081 368 L CA 2.023 56.092 54.840 -1.286 0.000 0.752 368 L CB -1.117 40.385 42.059 -0.928 0.000 0.896 368 L HN 0.267 nan 8.230 nan 0.000 0.433 369 T N 0.315 114.533 114.554 -0.560 0.000 2.777 369 T HA -0.170 4.188 4.350 0.014 0.000 0.266 369 T C 1.701 176.130 174.700 -0.451 0.000 1.040 369 T CA 1.707 63.560 62.100 -0.412 0.000 1.141 369 T CB -0.048 68.731 68.868 -0.149 0.000 0.868 369 T HN 0.464 nan 8.240 nan 0.000 0.444 370 E N 0.929 120.868 120.200 -0.436 0.000 2.150 370 E HA 0.003 4.361 4.350 0.014 0.000 0.193 370 E C 2.490 178.708 176.600 -0.637 0.000 0.985 370 E CA 0.807 56.994 56.400 -0.356 0.000 0.814 370 E CB -0.184 29.431 29.700 -0.142 0.000 0.752 370 E HN 0.453 nan 8.360 nan 0.000 0.466 371 A N 0.885 123.042 122.820 -1.105 0.000 1.883 371 A HA -0.175 4.154 4.320 0.014 0.000 0.217 371 A C 2.488 179.634 177.584 -0.730 0.000 1.186 371 A CA 1.290 52.543 52.037 -1.307 0.000 0.624 371 A CB -0.782 17.424 19.000 -1.323 0.000 0.822 371 A HN 0.137 nan 8.150 nan 0.000 0.444 372 V N -0.087 119.388 119.914 -0.733 0.000 2.392 372 V HA -0.292 3.836 4.120 0.014 0.000 0.249 372 V C 2.753 178.551 176.094 -0.493 0.000 1.059 372 V CA 2.437 64.270 62.300 -0.780 0.000 1.051 372 V CB -0.711 30.488 31.823 -1.040 0.000 0.658 372 V HN 0.716 nan 8.190 nan 0.000 0.455 373 Q N 0.569 120.144 119.800 -0.376 0.000 2.049 373 Q HA -0.159 4.190 4.340 0.014 0.000 0.198 373 Q C 2.292 178.220 176.000 -0.120 0.000 0.971 373 Q CA 1.695 57.377 55.803 -0.202 0.000 0.833 373 Q CB -0.467 28.191 28.738 -0.134 0.000 0.896 373 Q HN 0.477 nan 8.270 nan 0.000 0.434 374 K N 0.455 120.789 120.400 -0.109 0.000 2.032 374 K HA -0.144 4.185 4.320 0.014 0.000 0.209 374 K C 2.009 178.566 176.600 -0.071 0.000 1.048 374 K CA 1.571 57.850 56.287 -0.013 0.000 0.927 374 K CB -0.506 32.086 32.500 0.152 0.000 0.712 374 K HN 0.401 nan 8.250 nan 0.000 0.441 375 I N 0.931 121.400 120.570 -0.169 0.000 2.163 375 I HA -0.272 3.906 4.170 0.014 0.000 0.243 375 I C 2.237 178.337 176.117 -0.029 0.000 1.085 375 I CA 1.589 62.772 61.300 -0.195 0.000 1.347 375 I CB -0.477 37.388 38.000 -0.225 0.000 1.044 375 I HN 0.207 nan 8.210 nan 0.000 0.408 376 T N 0.124 114.707 114.554 0.048 0.000 2.720 376 T HA -0.180 4.179 4.350 0.014 0.000 0.268 376 T C 1.874 176.582 174.700 0.014 0.000 1.037 376 T CA 2.118 64.261 62.100 0.072 0.000 1.144 376 T CB -0.359 68.540 68.868 0.051 0.000 0.864 376 T HN 0.402 nan 8.240 nan 0.000 0.444 377 T N 1.485 116.033 114.554 -0.010 0.000 2.708 377 T HA -0.105 4.253 4.350 0.014 0.000 0.266 377 T C 1.886 176.560 174.700 -0.043 0.000 1.037 377 T CA 1.341 63.432 62.100 -0.015 0.000 1.146 377 T CB -0.292 68.571 68.868 -0.008 0.000 0.865 377 T HN 0.499 nan 8.240 nan 0.000 0.435 378 E N 0.713 120.878 120.200 -0.058 0.000 2.070 378 E HA -0.157 4.201 4.350 0.014 0.000 0.197 378 E C 2.420 178.899 176.600 -0.201 0.000 1.004 378 E CA 1.405 57.735 56.400 -0.117 0.000 0.805 378 E CB -0.055 29.587 29.700 -0.097 0.000 0.744 378 E HN 0.366 nan 8.360 nan 0.000 0.451 379 S N 0.468 116.111 115.700 -0.095 0.000 2.356 379 S HA -0.144 4.334 4.470 0.014 0.000 0.223 379 S C 1.970 176.535 174.600 -0.059 0.000 1.032 379 S CA 1.044 59.242 58.200 -0.004 0.000 1.005 379 S CB -0.232 63.105 63.200 0.228 0.000 0.867 379 S HN 0.301 nan 8.310 nan 0.000 0.449 380 I N 1.320 121.870 120.570 -0.033 0.000 2.335 380 I HA -0.140 4.039 4.170 0.014 0.000 0.251 380 I C 2.010 178.070 176.117 -0.095 0.000 1.129 380 I CA 0.937 62.220 61.300 -0.029 0.000 1.402 380 I CB -0.439 37.559 38.000 -0.004 0.000 1.069 380 I HN 0.169 nan 8.210 nan 0.000 0.424 381 V N 0.830 120.654 119.914 -0.150 0.000 2.667 381 V HA -0.196 3.933 4.120 0.014 0.000 0.252 381 V C 2.070 177.990 176.094 -0.290 0.000 1.065 381 V CA 1.560 63.756 62.300 -0.173 0.000 1.083 381 V CB -0.135 31.595 31.823 -0.156 0.000 0.692 381 V HN 0.346 nan 8.190 nan 0.000 0.468 382 I N -2.102 118.156 120.570 -0.521 0.000 2.729 382 I HA -0.011 4.168 4.170 0.014 0.000 0.256 382 I C 1.765 177.363 176.117 -0.865 0.000 1.115 382 I CA 0.871 61.650 61.300 -0.868 0.000 1.446 382 I CB 0.004 37.057 38.000 -1.577 0.000 1.176 382 I HN 0.350 nan 8.210 nan 0.000 0.446 383 W N 0.733 121.855 121.300 -0.297 0.000 3.008 383 W HA 0.400 5.068 4.660 0.014 0.000 0.355 383 W C 1.381 177.780 176.519 -0.199 0.000 1.095 383 W CA 0.393 57.492 57.345 -0.409 0.000 1.738 383 W CB -0.318 28.733 29.460 -0.681 0.000 1.091 383 W HN 0.312 nan 8.180 nan 0.000 0.574 384 G N 2.554 111.362 108.800 0.013 0.000 2.180 384 G HA2 -0.333 3.636 3.960 0.014 0.000 0.263 384 G HA3 -0.333 3.636 3.960 0.014 0.000 0.263 384 G C 0.264 175.203 174.900 0.064 0.000 0.989 384 G CA 1.278 46.398 45.100 0.034 0.000 0.692 384 G HN 0.393 nan 8.290 nan 0.000 0.526 385 K N -1.384 119.069 120.400 0.090 0.000 2.533 385 K HA 0.712 5.041 4.320 0.014 0.000 0.272 385 K C -0.348 176.287 176.600 0.058 0.000 0.985 385 K CA -0.428 55.899 56.287 0.068 0.000 0.876 385 K CB 1.099 33.638 32.500 0.064 0.000 1.452 385 K HN 0.404 nan 8.250 nan 0.000 0.439 386 T N -0.516 114.052 114.554 0.022 0.000 2.875 386 T HA 0.487 4.846 4.350 0.014 0.000 0.284 386 T C -2.039 172.585 174.700 -0.127 0.000 0.995 386 T CA -1.512 60.581 62.100 -0.012 0.000 1.060 386 T CB 1.036 69.928 68.868 0.040 0.000 0.967 386 T HN 0.510 nan 8.240 nan 0.000 0.476 387 P HA 0.349 nan 4.420 nan 0.000 0.278 387 P C -0.859 176.113 177.300 -0.547 0.000 1.258 387 P CA -0.840 61.959 63.100 -0.501 0.000 0.811 387 P CB 0.971 32.242 31.700 -0.714 0.000 1.063 388 K N 1.190 121.342 120.400 -0.413 0.000 2.276 388 K HA 0.350 4.679 4.320 0.014 0.000 0.283 388 K C -0.266 176.134 176.600 -0.333 0.000 1.044 388 K CA -0.155 55.989 56.287 -0.238 0.000 0.944 388 K CB 0.227 32.635 32.500 -0.153 0.000 1.012 388 K HN 0.334 nan 8.250 nan 0.000 0.472 389 F N 1.903 121.793 119.950 -0.100 0.000 2.397 389 F HA 0.283 4.817 4.527 0.012 0.000 0.331 389 F C 0.723 176.518 175.800 -0.008 0.000 1.090 389 F CA -0.576 57.369 58.000 -0.091 0.000 1.065 389 F CB 1.154 40.078 39.000 -0.126 0.000 1.184 389 F HN 0.078 nan 8.300 nan 0.000 0.499 390 K N 5.089 125.596 120.400 0.178 0.000 2.464 390 K HA 0.476 4.805 4.320 0.014 0.000 0.252 390 K C -1.225 175.459 176.600 0.140 0.000 1.000 390 K CA -0.236 56.127 56.287 0.127 0.000 0.951 390 K CB 1.496 34.029 32.500 0.054 0.000 1.183 390 K HN 0.562 nan 8.250 nan 0.000 0.445 391 L N 4.104 125.446 121.223 0.198 0.000 2.346 391 L HA 0.421 4.770 4.340 0.014 0.000 0.276 391 L C -1.861 175.111 176.870 0.170 0.000 1.006 391 L CA -2.094 52.809 54.840 0.106 0.000 0.817 391 L CB 2.187 44.162 42.059 -0.140 0.000 1.272 391 L HN 0.245 nan 8.230 nan 0.000 0.421 392 P HA 0.189 nan 4.420 nan 0.000 0.226 392 P C -0.562 176.965 177.300 0.377 0.000 1.758 392 P CA 0.395 63.623 63.100 0.213 0.000 0.896 392 P CB 0.295 32.095 31.700 0.168 0.000 1.784 393 I N -0.138 120.742 120.570 0.517 0.000 2.752 393 I HA 0.246 4.424 4.170 0.014 0.000 0.295 393 I C -1.090 175.342 176.117 0.526 0.000 1.219 393 I CA -1.053 60.473 61.300 0.376 0.000 1.030 393 I CB 2.847 40.908 38.000 0.101 0.000 1.259 393 I HN -0.124 nan 8.210 nan 0.000 0.423 394 Q N 5.386 125.309 119.800 0.204 0.000 2.235 394 Q HA 0.323 4.671 4.340 0.014 0.000 0.250 394 Q C 0.032 176.279 176.000 0.412 0.000 0.909 394 Q CA -0.895 54.964 55.803 0.094 0.000 0.910 394 Q CB 1.664 30.251 28.738 -0.251 0.000 1.223 394 Q HN 0.518 nan 8.270 nan 0.000 0.432 395 K N 1.427 122.087 120.400 0.432 0.000 2.089 395 K HA -0.266 4.062 4.320 0.014 0.000 0.210 395 K C 1.724 178.585 176.600 0.435 0.000 1.048 395 K CA 1.756 58.353 56.287 0.517 0.000 0.926 395 K CB -0.135 32.466 32.500 0.169 0.000 0.714 395 K HN 0.682 nan 8.250 nan 0.000 0.448 396 E N 0.712 121.052 120.200 0.232 0.000 2.049 396 E HA -0.211 4.148 4.350 0.014 0.000 0.198 396 E C 1.707 178.430 176.600 0.206 0.000 1.007 396 E CA 2.031 58.534 56.400 0.172 0.000 0.809 396 E CB -0.139 29.605 29.700 0.073 0.000 0.749 396 E HN 0.375 nan 8.360 nan 0.000 0.450 397 T N 0.271 114.944 114.554 0.197 0.000 2.652 397 T HA -0.200 4.159 4.350 0.014 0.000 0.267 397 T C 1.212 176.076 174.700 0.274 0.000 1.039 397 T CA 1.628 63.839 62.100 0.185 0.000 1.153 397 T CB -0.663 68.292 68.868 0.145 0.000 0.863 397 T HN 0.392 nan 8.240 nan 0.000 0.428 398 W N 1.775 123.206 121.300 0.218 0.000 2.332 398 W HA -0.152 4.513 4.660 0.009 0.000 0.321 398 W C 2.490 179.265 176.519 0.426 0.000 1.219 398 W CA 1.661 59.166 57.345 0.267 0.000 1.277 398 W CB -0.516 29.099 29.460 0.258 0.000 1.161 398 W HN 0.319 nan 8.180 nan 0.000 0.476 399 E N -1.084 119.511 120.200 0.659 0.000 2.086 399 E HA -0.278 4.080 4.350 0.014 0.000 0.200 399 E C 2.061 178.714 176.600 0.089 0.000 1.012 399 E CA 2.569 59.293 56.400 0.540 0.000 0.812 399 E CB -0.417 29.549 29.700 0.443 0.000 0.743 399 E HN 0.161 nan 8.360 nan 0.000 0.453 400 T N 0.541 115.151 114.554 0.093 0.000 2.720 400 T HA -0.204 4.155 4.350 0.014 0.000 0.268 400 T C 1.160 175.851 174.700 -0.015 0.000 1.037 400 T CA 1.376 63.481 62.100 0.008 0.000 1.144 400 T CB -0.385 68.517 68.868 0.055 0.000 0.864 400 T HN 0.457 nan 8.240 nan 0.000 0.444 401 W N 0.474 121.691 121.300 -0.139 0.000 2.413 401 W HA -0.135 4.537 4.660 0.020 0.000 0.315 401 W C 2.177 178.584 176.519 -0.186 0.000 1.186 401 W CA 1.111 58.340 57.345 -0.192 0.000 1.326 401 W CB -0.783 28.515 29.460 -0.270 0.000 1.153 401 W HN 0.388 nan 8.180 nan 0.000 0.489 402 W N 2.609 123.586 121.300 -0.537 0.000 2.274 402 W HA -0.312 4.354 4.660 0.011 0.000 0.333 402 W C 2.336 178.596 176.519 -0.432 0.000 1.290 402 W CA 3.747 60.710 57.345 -0.637 0.000 1.208 402 W CB -1.221 27.713 29.460 -0.876 0.000 1.155 402 W HN -0.184 nan 8.180 nan 0.000 0.462 403 T N 1.258 115.366 114.554 -0.744 0.000 2.718 403 T HA -0.346 4.013 4.350 0.014 0.000 0.266 403 T C 1.407 175.854 174.700 -0.422 0.000 1.033 403 T CA 2.570 64.197 62.100 -0.787 0.000 1.151 403 T CB -0.503 67.950 68.868 -0.692 0.000 0.853 403 T HN 0.703 nan 8.240 nan 0.000 0.466 404 E N -0.968 119.000 120.200 -0.386 0.000 2.476 404 E HA 0.045 4.404 4.350 0.014 0.000 0.199 404 E C 0.248 176.646 176.600 -0.337 0.000 1.021 404 E CA -0.410 55.803 56.400 -0.311 0.000 0.907 404 E CB -0.013 29.531 29.700 -0.260 0.000 0.974 404 E HN 0.479 nan 8.360 nan 0.000 0.489 405 Y N 2.683 122.571 120.300 -0.688 0.000 2.304 405 Y HA 0.041 4.601 4.550 0.018 0.000 0.328 405 Y C 1.176 176.842 175.900 -0.390 0.000 1.123 405 Y CA -1.814 55.843 58.100 -0.739 0.000 1.218 405 Y CB 0.547 38.342 38.460 -1.108 0.000 1.207 405 Y HN 0.182 nan 8.280 nan 0.000 0.495 406 W N 3.552 124.506 121.300 -0.576 0.000 2.350 406 W HA -0.115 4.555 4.660 0.016 0.000 0.289 406 W C -0.129 176.125 176.519 -0.441 0.000 1.215 406 W CA 0.450 57.524 57.345 -0.452 0.000 1.236 406 W CB -0.458 28.772 29.460 -0.384 0.000 1.130 406 W HN 0.541 nan 8.180 nan 0.000 0.541 407 Q N 1.434 120.418 119.800 -1.360 0.000 2.299 407 Q HA 0.478 4.827 4.340 0.014 0.000 0.246 407 Q C -0.153 175.662 176.000 -0.307 0.000 0.935 407 Q CA -0.289 54.995 55.803 -0.865 0.000 0.887 407 Q CB 1.471 29.337 28.738 -1.453 0.000 1.223 407 Q HN 0.078 nan 8.270 nan 0.000 0.439 408 A N 2.362 125.129 122.820 -0.088 0.000 2.354 408 A HA 0.602 4.930 4.320 0.014 0.000 0.269 408 A C -0.656 176.957 177.584 0.048 0.000 1.109 408 A CA -0.023 52.029 52.037 0.025 0.000 0.800 408 A CB 0.745 19.777 19.000 0.054 0.000 1.045 408 A HN 0.761 nan 8.150 nan 0.000 0.489 409 T N 1.124 115.735 114.554 0.096 0.000 2.853 409 T HA 0.633 4.991 4.350 0.014 0.000 0.311 409 T C -1.224 173.613 174.700 0.228 0.000 1.307 409 T CA -0.450 61.728 62.100 0.130 0.000 1.019 409 T CB 1.384 70.320 68.868 0.114 0.000 1.264 409 T HN 0.944 nan 8.240 nan 0.000 0.497 410 W N 2.623 123.927 121.300 0.007 0.000 3.615 410 W HA 0.615 5.286 4.660 0.017 0.000 0.319 410 W C -2.685 173.774 176.519 -0.100 0.000 1.172 410 W CA -1.010 56.317 57.345 -0.031 0.000 1.240 410 W CB 0.953 30.377 29.460 -0.060 0.000 1.313 410 W HN 0.607 nan 8.180 nan 0.000 0.487 411 I N 7.633 127.581 120.570 -1.037 0.000 2.406 411 I HA 0.263 4.442 4.170 0.014 0.000 0.290 411 I C -1.565 173.577 176.117 -1.626 0.000 0.999 411 I CA -2.089 58.459 61.300 -1.253 0.000 1.124 411 I CB 2.004 39.201 38.000 -1.338 0.000 1.289 411 I HN 0.154 nan 8.210 nan 0.000 0.441 412 P HA -0.112 nan 4.420 nan 0.000 0.303 412 P C -0.872 176.209 177.300 -0.364 0.000 1.403 412 P CA 0.137 62.877 63.100 -0.599 0.000 0.887 412 P CB 0.170 31.794 31.700 -0.126 0.000 1.583 413 E N 0.089 120.243 120.200 -0.076 0.000 2.229 413 E HA 0.303 4.662 4.350 0.014 0.000 0.283 413 E C -0.618 176.041 176.600 0.098 0.000 1.030 413 E CA -0.569 55.811 56.400 -0.034 0.000 0.836 413 E CB 0.227 29.915 29.700 -0.020 0.000 1.068 413 E HN 0.395 nan 8.360 nan 0.000 0.401 414 W N 2.225 123.418 121.300 -0.178 0.000 2.962 414 W HA 0.586 5.251 4.660 0.008 0.000 0.341 414 W C -1.216 175.255 176.519 -0.079 0.000 1.155 414 W CA -1.109 56.166 57.345 -0.117 0.000 1.165 414 W CB 0.881 30.194 29.460 -0.245 0.000 1.435 414 W HN 0.648 nan 8.180 nan 0.000 0.546 415 E N 2.094 122.357 120.200 0.105 0.000 2.210 415 E HA 0.350 4.708 4.350 0.014 0.000 0.266 415 E C -1.600 175.104 176.600 0.173 0.000 0.883 415 E CA -0.806 55.564 56.400 -0.049 0.000 0.761 415 E CB 2.195 31.883 29.700 -0.020 0.000 1.156 415 E HN 0.292 nan 8.360 nan 0.000 0.412 416 F N 4.609 124.543 119.950 -0.026 0.000 2.563 416 F HA 0.309 4.833 4.527 -0.005 0.000 0.363 416 F C -1.022 174.859 175.800 0.136 0.000 1.123 416 F CA -0.012 58.104 58.000 0.194 0.000 1.307 416 F CB 1.074 40.142 39.000 0.112 0.000 1.115 416 F HN 0.191 nan 8.300 nan 0.000 0.592 417 V N 6.927 126.212 119.914 -1.047 0.000 2.525 417 V HA 0.278 4.406 4.120 0.014 0.000 0.299 417 V C -0.658 174.718 176.094 -1.198 0.000 1.034 417 V CA -0.881 60.905 62.300 -0.857 0.000 0.863 417 V CB 1.446 33.102 31.823 -0.278 0.000 0.999 417 V HN 0.847 nan 8.190 nan 0.000 0.423 418 N N 4.252 122.433 118.700 -0.866 0.000 3.178 418 N HA 0.169 4.917 4.740 0.014 0.000 0.300 418 N C -0.333 175.118 175.510 -0.099 0.000 1.242 418 N CA 0.119 52.988 53.050 -0.303 0.000 1.192 418 N CB 0.038 38.547 38.487 0.037 0.000 1.463 418 N HN 0.712 nan 8.380 nan 0.000 0.539 419 T N 2.908 117.407 114.554 -0.091 0.000 3.154 419 T HA 0.320 4.678 4.350 0.014 0.000 0.381 419 T C -2.446 172.274 174.700 0.033 0.000 1.368 419 T CA -1.176 60.916 62.100 -0.012 0.000 1.155 419 T CB 1.397 70.258 68.868 -0.011 0.000 1.120 419 T HN 0.230 nan 8.240 nan 0.000 0.570 420 P HA 0.098 nan 4.420 nan 0.000 0.267 420 P C -2.223 175.100 177.300 0.037 0.000 1.195 420 P CA -0.891 62.242 63.100 0.055 0.000 0.773 420 P CB -0.121 31.605 31.700 0.044 0.000 0.837 421 P HA 0.159 nan 4.420 nan 0.000 0.275 421 P C -0.822 176.524 177.300 0.077 0.000 1.228 421 P CA 0.144 63.268 63.100 0.040 0.000 0.786 421 P CB 0.727 32.437 31.700 0.017 0.000 0.927 422 L N 2.330 123.608 121.223 0.091 0.000 2.325 422 L HA 0.364 4.713 4.340 0.014 0.000 0.279 422 L C 0.827 177.763 176.870 0.111 0.000 1.054 422 L CA -1.271 53.656 54.840 0.146 0.000 0.804 422 L CB 1.583 43.743 42.059 0.169 0.000 1.200 422 L HN 0.238 nan 8.230 nan 0.000 0.436 423 V N 1.278 121.286 119.914 0.156 0.000 2.498 423 V HA 0.607 4.735 4.120 0.014 0.000 0.279 423 V C -0.349 175.793 176.094 0.080 0.000 1.048 423 V CA -0.333 62.057 62.300 0.150 0.000 0.967 423 V CB 1.029 32.986 31.823 0.224 0.000 0.988 423 V HN 0.936 nan 8.190 nan 0.000 0.473 424 K N 4.520 124.941 120.400 0.035 0.000 2.499 424 K HA 0.728 5.056 4.320 0.014 0.000 0.277 424 K C -1.407 175.193 176.600 0.000 0.000 1.025 424 K CA -0.986 55.280 56.287 -0.035 0.000 0.900 424 K CB 1.678 34.089 32.500 -0.149 0.000 1.494 424 K HN 0.578 nan 8.250 nan 0.000 0.442 425 L N 2.025 123.237 121.223 -0.018 0.000 2.260 425 L HA 0.301 4.650 4.340 0.014 0.000 0.289 425 L C -0.107 176.799 176.870 0.060 0.000 1.057 425 L CA -0.530 54.322 54.840 0.020 0.000 0.811 425 L CB 0.404 42.451 42.059 -0.021 0.000 1.184 425 L HN 0.658 nan 8.230 nan 0.000 0.429 426 W N 3.633 124.894 121.300 -0.065 0.000 2.721 426 W HA -0.026 4.650 4.660 0.026 0.000 0.245 426 W C 0.216 176.862 176.519 0.212 0.000 1.276 426 W CA -0.030 57.364 57.345 0.082 0.000 1.342 426 W CB -0.590 28.965 29.460 0.157 0.000 1.135 426 W HN 0.501 nan 8.180 nan 0.000 0.654 427 Y N -3.454 116.976 120.300 0.216 0.000 2.774 427 Y HA 0.561 5.118 4.550 0.011 0.000 0.346 427 Y C -1.239 174.735 175.900 0.124 0.000 1.222 427 Y CA -2.201 55.984 58.100 0.141 0.000 1.088 427 Y CB 0.392 38.931 38.460 0.132 0.000 1.354 427 Y HN -0.159 nan 8.280 nan 0.000 0.455 428 Q N 1.737 121.699 119.800 0.270 0.000 2.289 428 Q HA 0.598 4.947 4.340 0.014 0.000 0.270 428 Q C -1.673 174.463 176.000 0.226 0.000 1.038 428 Q CA -0.853 55.051 55.803 0.169 0.000 0.812 428 Q CB 3.050 31.849 28.738 0.101 0.000 1.300 428 Q HN 0.717 nan 8.270 nan 0.000 0.427 429 L N 2.391 123.732 121.223 0.197 0.000 2.380 429 L HA 0.210 4.558 4.340 0.014 0.000 0.273 429 L C 0.471 177.429 176.870 0.147 0.000 1.138 429 L CA -0.507 54.429 54.840 0.160 0.000 0.832 429 L CB 0.356 42.478 42.059 0.106 0.000 1.124 429 L HN 0.435 nan 8.230 nan 0.000 0.454 430 E N 2.306 122.615 120.200 0.182 0.000 2.415 430 E HA -0.042 4.316 4.350 0.014 0.000 0.262 430 E C 0.434 177.204 176.600 0.282 0.000 1.038 430 E CA 0.131 56.655 56.400 0.207 0.000 0.921 430 E CB 0.822 30.655 29.700 0.221 0.000 0.950 430 E HN 0.348 nan 8.360 nan 0.000 0.438 431 K N 0.998 121.511 120.400 0.188 0.000 2.305 431 K HA 0.016 4.345 4.320 0.014 0.000 0.199 431 K C 0.220 176.950 176.600 0.217 0.000 1.047 431 K CA 0.777 57.178 56.287 0.190 0.000 0.976 431 K CB 0.430 32.984 32.500 0.090 0.000 0.765 431 K HN 0.305 nan 8.250 nan 0.000 0.474 432 E N 0.131 120.366 120.200 0.059 0.000 2.317 432 E HA 0.243 4.601 4.350 0.014 0.000 0.270 432 E C -2.718 173.497 176.600 -0.641 0.000 0.885 432 E CA -2.498 53.745 56.400 -0.261 0.000 0.760 432 E CB 1.707 31.320 29.700 -0.145 0.000 1.227 432 E HN -0.129 nan 8.360 nan 0.000 0.434 433 P HA 0.050 nan 4.420 nan 0.000 0.266 433 P C -0.169 176.930 177.300 -0.335 0.000 1.193 433 P CA 0.303 62.826 63.100 -0.962 0.000 0.770 433 P CB 0.544 31.845 31.700 -0.665 0.000 0.836 434 I N 2.347 122.833 120.570 -0.140 0.000 2.342 434 I HA 0.134 4.313 4.170 0.014 0.000 0.291 434 I C 0.591 176.687 176.117 -0.034 0.000 1.010 434 I CA -0.995 60.276 61.300 -0.048 0.000 1.308 434 I CB 1.101 39.113 38.000 0.019 0.000 1.400 434 I HN 0.061 nan 8.210 nan 0.000 0.488 435 V N 5.628 125.523 119.914 -0.032 0.000 2.614 435 V HA 0.299 4.427 4.120 0.014 0.000 0.291 435 V C 1.277 177.368 176.094 -0.004 0.000 1.049 435 V CA 0.340 62.628 62.300 -0.021 0.000 1.038 435 V CB 0.560 32.370 31.823 -0.022 0.000 0.980 435 V HN 1.140 nan 8.190 nan 0.000 0.481 436 G N 3.265 112.065 108.800 -0.001 0.000 2.168 436 G HA2 -0.087 3.882 3.960 0.014 0.000 0.257 436 G HA3 -0.087 3.882 3.960 0.014 0.000 0.257 436 G C 0.242 175.151 174.900 0.015 0.000 0.997 436 G CA 0.200 45.303 45.100 0.005 0.000 0.708 436 G HN 1.570 nan 8.290 nan 0.000 0.520 437 A N -0.260 122.574 122.820 0.022 0.000 2.304 437 A HA 0.748 5.076 4.320 0.014 0.000 0.323 437 A C 0.309 177.924 177.584 0.052 0.000 1.195 437 A CA 0.121 52.185 52.037 0.045 0.000 0.826 437 A CB 0.828 19.861 19.000 0.055 0.000 1.184 437 A HN 0.572 nan 8.150 nan 0.000 0.496 438 E N 1.087 121.324 120.200 0.063 0.000 2.436 438 E HA 0.182 4.541 4.350 0.014 0.000 0.262 438 E C -0.619 176.010 176.600 0.048 0.000 1.063 438 E CA 0.465 56.867 56.400 0.003 0.000 0.944 438 E CB 0.446 30.103 29.700 -0.070 0.000 0.950 438 E HN 0.537 nan 8.360 nan 0.000 0.444 439 T N 4.359 118.882 114.554 -0.052 0.000 2.791 439 T HA 0.343 4.701 4.350 0.014 0.000 0.288 439 T C -1.049 173.623 174.700 -0.047 0.000 0.999 439 T CA -0.428 61.686 62.100 0.024 0.000 0.952 439 T CB 0.052 68.954 68.868 0.057 0.000 0.938 439 T HN 0.221 nan 8.240 nan 0.000 0.444 440 F N 2.667 122.573 119.950 -0.072 0.000 2.415 440 F HA 0.446 4.983 4.527 0.015 0.000 0.348 440 F C -0.191 175.563 175.800 -0.077 0.000 1.119 440 F CA -1.180 56.805 58.000 -0.026 0.000 1.069 440 F CB 0.759 39.669 39.000 -0.150 0.000 1.124 440 F HN 0.496 nan 8.300 nan 0.000 0.472 441 Y N 3.162 123.583 120.300 0.201 0.000 2.434 441 Y HA 0.472 5.031 4.550 0.015 0.000 0.341 441 Y C 0.120 176.129 175.900 0.183 0.000 0.965 441 Y CA -1.154 57.031 58.100 0.142 0.000 1.205 441 Y CB 1.064 39.570 38.460 0.078 0.000 1.121 441 Y HN 0.419 nan 8.280 nan 0.000 0.507 442 V N 0.318 120.376 119.914 0.240 0.000 2.713 442 V HA 0.810 4.939 4.120 0.014 0.000 0.307 442 V C -0.714 175.473 176.094 0.154 0.000 1.052 442 V CA -0.319 62.114 62.300 0.222 0.000 0.967 442 V CB 2.030 33.960 31.823 0.177 0.000 1.019 442 V HN 0.684 nan 8.190 nan 0.000 0.459 456 G N 0.520 109.362 108.800 0.070 0.000 2.356 456 G HA2 0.746 4.715 3.960 0.014 0.000 0.294 456 G HA3 0.746 4.715 3.960 0.014 0.000 0.294 456 G C -1.370 173.610 174.900 0.133 0.000 1.423 456 G CA 0.247 45.364 45.100 0.028 0.000 0.806 456 G HN 1.985 nan 8.290 nan 0.000 0.527 457 Y N -1.868 118.501 120.300 0.115 0.000 2.615 457 Y HA 0.856 5.415 4.550 0.015 0.000 0.341 457 Y C -0.964 175.019 175.900 0.138 0.000 1.089 457 Y CA -1.855 56.346 58.100 0.169 0.000 1.049 457 Y CB 1.671 40.296 38.460 0.276 0.000 1.296 457 Y HN 0.702 nan 8.280 nan 0.000 0.470 458 V N 1.438 121.622 119.914 0.451 0.000 2.808 458 V HA 0.701 4.829 4.120 0.014 0.000 0.308 458 V C -0.306 175.943 176.094 0.259 0.000 1.099 458 V CA -0.223 62.231 62.300 0.257 0.000 0.920 458 V CB 1.436 33.318 31.823 0.098 0.000 1.014 458 V HN 1.168 nan 8.190 nan 0.000 0.425 459 T N -0.567 114.036 114.554 0.082 0.000 2.940 459 T HA 0.327 4.685 4.350 0.014 0.000 0.288 459 T C 0.989 175.653 174.700 -0.061 0.000 1.045 459 T CA -0.237 61.790 62.100 -0.121 0.000 1.018 459 T CB 1.688 70.230 68.868 -0.544 0.000 1.151 459 T HN 0.724 nan 8.240 nan 0.000 0.529 460 N N 0.911 119.580 118.700 -0.051 0.000 2.453 460 N HA -0.112 4.636 4.740 0.014 0.000 0.183 460 N C 1.080 176.556 175.510 -0.056 0.000 1.041 460 N CA 0.523 53.560 53.050 -0.022 0.000 0.900 460 N CB -0.263 38.233 38.487 0.015 0.000 0.961 460 N HN 0.655 nan 8.380 nan 0.000 0.443 461 R N -0.426 120.017 120.500 -0.096 0.000 2.426 461 R HA 0.210 4.558 4.340 0.014 0.000 0.263 461 R C 0.803 177.071 176.300 -0.053 0.000 0.961 461 R CA 0.379 56.435 56.100 -0.074 0.000 1.086 461 R CB 0.197 30.443 30.300 -0.090 0.000 1.186 461 R HN 0.371 nan 8.270 nan 0.000 0.537 462 G N 1.614 110.386 108.800 -0.047 0.000 2.234 462 G HA2 -0.338 3.631 3.960 0.014 0.000 0.260 462 G HA3 -0.338 3.631 3.960 0.014 0.000 0.260 462 G C 0.176 175.075 174.900 -0.002 0.000 0.987 462 G CA -0.170 44.914 45.100 -0.026 0.000 0.625 462 G HN 0.297 nan 8.290 nan 0.000 0.532 463 R N 1.007 121.517 120.500 0.015 0.000 2.543 463 R HA 0.480 4.828 4.340 0.014 0.000 0.277 463 R C 0.560 176.970 176.300 0.183 0.000 1.074 463 R CA 0.758 56.922 56.100 0.105 0.000 1.076 463 R CB 0.358 30.746 30.300 0.147 0.000 0.993 463 R HN 0.757 nan 8.270 nan 0.000 0.459 464 Q N 0.808 120.637 119.800 0.048 0.000 2.522 464 Q HA 0.510 4.858 4.340 0.014 0.000 0.285 464 Q C -1.605 174.108 176.000 -0.478 0.000 0.982 464 Q CA -1.230 54.395 55.803 -0.297 0.000 0.805 464 Q CB 2.466 31.109 28.738 -0.158 0.000 1.457 464 Q HN 0.430 nan 8.270 nan 0.000 0.394 465 K N 1.186 121.109 120.400 -0.794 0.000 2.619 465 K HA 0.389 4.718 4.320 0.014 0.000 0.251 465 K C -1.588 174.815 176.600 -0.330 0.000 0.987 465 K CA -0.612 55.398 56.287 -0.463 0.000 0.844 465 K CB 2.681 34.941 32.500 -0.400 0.000 1.237 465 K HN 0.427 nan 8.250 nan 0.000 0.447 466 V N 3.908 123.723 119.914 -0.166 0.000 2.220 466 V HA 0.113 4.242 4.120 0.014 0.000 0.265 466 V C 0.020 176.086 176.094 -0.047 0.000 1.078 466 V CA -0.794 61.451 62.300 -0.091 0.000 0.872 466 V CB 0.814 32.599 31.823 -0.064 0.000 1.121 466 V HN 0.549 nan 8.190 nan 0.000 0.460 467 V N 2.323 122.220 119.914 -0.028 0.000 2.649 467 V HA 0.719 4.848 4.120 0.014 0.000 0.292 467 V C 0.441 176.543 176.094 0.014 0.000 1.055 467 V CA -0.043 62.258 62.300 0.002 0.000 1.023 467 V CB 1.369 33.207 31.823 0.025 0.000 0.992 467 V HN 0.779 nan 8.190 nan 0.000 0.480 468 T N 3.889 118.452 114.554 0.014 0.000 2.788 468 T HA 0.702 5.060 4.350 0.014 0.000 0.296 468 T C -0.557 174.156 174.700 0.023 0.000 1.009 468 T CA -0.670 61.441 62.100 0.017 0.000 0.949 468 T CB 0.843 69.717 68.868 0.011 0.000 0.946 468 T HN 0.549 nan 8.240 nan 0.000 0.453 469 L N 3.504 124.744 121.223 0.029 0.000 2.456 469 L HA 0.649 4.997 4.340 0.014 0.000 0.257 469 L C 1.113 177.997 176.870 0.023 0.000 1.162 469 L CA -0.077 54.781 54.840 0.030 0.000 0.808 469 L CB 0.848 42.929 42.059 0.037 0.000 1.136 469 L HN 0.950 nan 8.230 nan 0.000 0.466 470 T N -3.086 111.480 114.554 0.021 0.000 2.893 470 T HA 0.565 4.924 4.350 0.014 0.000 0.291 470 T C -0.341 174.369 174.700 0.015 0.000 1.028 470 T CA -0.577 61.533 62.100 0.016 0.000 0.995 470 T CB 1.752 70.628 68.868 0.014 0.000 1.051 470 T HN 0.558 nan 8.240 nan 0.000 0.470 471 D N -1.114 119.294 120.400 0.013 0.000 3.028 471 D HA -0.145 4.503 4.640 0.014 0.000 0.207 471 D C 0.227 176.535 176.300 0.013 0.000 1.100 471 D CA 1.972 55.979 54.000 0.011 0.000 0.995 471 D CB -1.625 39.181 40.800 0.010 0.000 1.108 471 D HN 0.829 nan 8.370 nan 0.000 0.421 472 T N -0.031 114.533 114.554 0.017 0.000 2.897 472 T HA 0.476 4.835 4.350 0.014 0.000 0.294 472 T C 0.603 175.314 174.700 0.018 0.000 1.004 472 T CA 0.060 62.172 62.100 0.021 0.000 1.106 472 T CB 0.752 69.638 68.868 0.029 0.000 0.949 472 T HN 0.120 nan 8.240 nan 0.000 0.520 473 T N 4.545 119.110 114.554 0.017 0.000 2.788 473 T HA 0.230 4.589 4.350 0.014 0.000 0.280 473 T C 1.583 176.289 174.700 0.010 0.000 0.984 473 T CA -1.000 61.103 62.100 0.006 0.000 0.972 473 T CB 0.400 69.266 68.868 -0.005 0.000 1.039 473 T HN 0.577 nan 8.240 nan 0.000 0.530 474 N N 0.471 119.167 118.700 -0.006 0.000 2.084 474 N HA -0.105 4.644 4.740 0.014 0.000 0.190 474 N C 2.008 177.525 175.510 0.012 0.000 1.030 474 N CA 1.323 54.374 53.050 0.001 0.000 0.849 474 N CB -0.273 38.206 38.487 -0.014 0.000 1.012 474 N HN 0.583 nan 8.380 nan 0.000 0.423 475 Q N 0.337 120.113 119.800 -0.040 0.000 2.119 475 Q HA -0.007 4.341 4.340 0.014 0.000 0.201 475 Q C 1.857 177.964 176.000 0.177 0.000 0.972 475 Q CA 0.796 56.580 55.803 -0.031 0.000 0.847 475 Q CB 0.059 28.523 28.738 -0.456 0.000 0.903 475 Q HN 0.151 nan 8.270 nan 0.000 0.433 476 K N 0.254 120.719 120.400 0.108 0.000 2.283 476 K HA -0.062 4.266 4.320 0.014 0.000 0.202 476 K C 1.700 178.358 176.600 0.097 0.000 1.048 476 K CA 1.049 57.407 56.287 0.118 0.000 0.948 476 K CB 0.102 32.643 32.500 0.070 0.000 0.742 476 K HN 0.174 nan 8.250 nan 0.000 0.458 477 T N 0.875 115.480 114.554 0.085 0.000 2.857 477 T HA -0.053 4.306 4.350 0.014 0.000 0.266 477 T C 1.475 176.233 174.700 0.097 0.000 1.048 477 T CA 0.991 63.138 62.100 0.078 0.000 1.139 477 T CB 0.051 68.955 68.868 0.061 0.000 0.874 477 T HN 0.380 nan 8.240 nan 0.000 0.455 478 E N 0.879 121.150 120.200 0.120 0.000 2.031 478 E HA -0.096 4.263 4.350 0.014 0.000 0.193 478 E C 2.033 178.701 176.600 0.114 0.000 0.994 478 E CA 0.850 57.329 56.400 0.131 0.000 0.800 478 E CB -0.239 29.572 29.700 0.185 0.000 0.752 478 E HN 0.179 nan 8.360 nan 0.000 0.447 479 L N 1.169 122.461 121.223 0.115 0.000 2.079 479 L HA -0.234 4.115 4.340 0.014 0.000 0.210 479 L C 2.445 179.367 176.870 0.086 0.000 1.081 479 L CA 1.614 56.490 54.840 0.060 0.000 0.752 479 L CB -0.947 41.132 42.059 0.034 0.000 0.896 479 L HN 0.133 nan 8.230 nan 0.000 0.433 480 Q N -0.363 119.498 119.800 0.102 0.000 2.030 480 Q HA -0.166 4.183 4.340 0.014 0.000 0.204 480 Q C 2.264 178.369 176.000 0.175 0.000 0.986 480 Q CA 2.148 58.039 55.803 0.145 0.000 0.843 480 Q CB -0.419 28.388 28.738 0.115 0.000 0.904 480 Q HN 0.431 nan 8.270 nan 0.000 0.420 481 A N 0.644 123.546 122.820 0.137 0.000 1.859 481 A HA -0.253 4.076 4.320 0.014 0.000 0.218 481 A C 2.214 179.870 177.584 0.120 0.000 1.209 481 A CA 2.029 54.154 52.037 0.146 0.000 0.639 481 A CB -1.209 17.872 19.000 0.135 0.000 0.835 481 A HN 0.523 nan 8.150 nan 0.000 0.450 482 I N -2.015 118.604 120.570 0.082 0.000 2.185 482 I HA -0.341 3.838 4.170 0.014 0.000 0.246 482 I C 2.503 178.623 176.117 0.004 0.000 1.088 482 I CA 2.222 63.532 61.300 0.017 0.000 1.347 482 I CB -0.499 37.507 38.000 0.010 0.000 1.041 482 I HN 0.574 nan 8.210 nan 0.000 0.415 483 Y N 1.389 121.653 120.300 -0.061 0.000 2.128 483 Y HA -0.254 4.303 4.550 0.013 0.000 0.284 483 Y C 2.332 178.186 175.900 -0.076 0.000 1.154 483 Y CA 1.485 59.541 58.100 -0.073 0.000 1.149 483 Y CB -0.503 37.934 38.460 -0.038 0.000 0.976 483 Y HN 0.027 nan 8.280 nan 0.000 0.505 484 L N -0.554 120.628 121.223 -0.068 0.000 1.970 484 L HA -0.310 4.039 4.340 0.014 0.000 0.212 484 L C 2.767 179.486 176.870 -0.252 0.000 1.071 484 L CA 1.551 56.342 54.840 -0.083 0.000 0.751 484 L CB -1.045 41.132 42.059 0.196 0.000 0.889 484 L HN 0.341 nan 8.230 nan 0.000 0.432 485 A N -0.153 122.472 122.820 -0.325 0.000 1.869 485 A HA -0.269 4.060 4.320 0.014 0.000 0.218 485 A C 2.228 179.245 177.584 -0.944 0.000 1.203 485 A CA 1.994 53.504 52.037 -0.880 0.000 0.638 485 A CB -1.015 17.596 19.000 -0.648 0.000 0.831 485 A HN 0.401 nan 8.150 nan 0.000 0.450 486 L N -1.299 119.583 121.223 -0.569 0.000 1.990 486 L HA -0.322 4.027 4.340 0.014 0.000 0.213 486 L C 2.932 179.545 176.870 -0.428 0.000 1.072 486 L CA 2.165 56.737 54.840 -0.447 0.000 0.755 486 L CB -0.580 41.307 42.059 -0.286 0.000 0.889 486 L HN 0.606 nan 8.230 nan 0.000 0.432 487 Q N 0.212 119.726 119.800 -0.476 0.000 1.967 487 Q HA -0.279 4.070 4.340 0.014 0.000 0.210 487 Q C 1.715 177.549 176.000 -0.278 0.000 1.005 487 Q CA 2.577 58.130 55.803 -0.415 0.000 0.862 487 Q CB -0.052 28.392 28.738 -0.490 0.000 0.939 487 Q HN 0.432 nan 8.270 nan 0.000 0.417 488 D N 0.061 120.298 120.400 -0.272 0.000 2.219 488 D HA -0.046 4.602 4.640 0.014 0.000 0.205 488 D C 0.711 176.946 176.300 -0.109 0.000 0.970 488 D CA 0.919 54.837 54.000 -0.138 0.000 0.851 488 D CB -0.383 40.406 40.800 -0.018 0.000 0.943 488 D HN 0.339 nan 8.370 nan 0.000 0.488 489 S N -0.254 115.262 115.700 -0.306 0.000 2.606 489 S HA 0.447 4.925 4.470 0.014 0.000 0.257 489 S C 0.963 175.537 174.600 -0.045 0.000 1.327 489 S CA -0.404 57.726 58.200 -0.116 0.000 0.984 489 S CB 1.146 64.089 63.200 -0.428 0.000 0.941 489 S HN 0.159 nan 8.310 nan 0.000 0.576 490 G N -0.618 108.202 108.800 0.033 0.000 2.504 490 G HA2 0.411 4.380 3.960 0.014 0.000 0.257 490 G HA3 0.411 4.380 3.960 0.014 0.000 0.257 490 G C 0.289 175.186 174.900 -0.005 0.000 1.451 490 G CA -0.732 44.378 45.100 0.017 0.000 1.059 490 G HN 0.540 nan 8.290 nan 0.000 0.550 491 L N -0.129 121.098 121.223 0.006 0.000 2.551 491 L HA 0.238 4.586 4.340 0.014 0.000 0.228 491 L C 0.915 177.791 176.870 0.010 0.000 1.153 491 L CA 0.898 55.740 54.840 0.003 0.000 0.851 491 L CB -0.652 41.413 42.059 0.010 0.000 0.959 491 L HN 0.436 nan 8.230 nan 0.000 0.451 492 E N -1.351 118.862 120.200 0.022 0.000 2.263 492 E HA 0.611 4.969 4.350 0.014 0.000 0.268 492 E C -1.375 175.258 176.600 0.055 0.000 0.884 492 E CA -0.408 56.013 56.400 0.036 0.000 0.766 492 E CB 2.624 32.348 29.700 0.040 0.000 1.196 492 E HN -0.180 nan 8.360 nan 0.000 0.416 493 V N 0.808 120.754 119.914 0.053 0.000 3.078 493 V HA 0.556 4.684 4.120 0.014 0.000 0.311 493 V C -0.681 175.481 176.094 0.113 0.000 1.138 493 V CA -1.195 61.156 62.300 0.085 0.000 1.007 493 V CB 2.300 34.104 31.823 -0.032 0.000 1.045 493 V HN 0.572 nan 8.190 nan 0.000 0.432 494 N N 2.004 120.802 118.700 0.164 0.000 2.399 494 N HA 0.700 5.449 4.740 0.014 0.000 0.280 494 N C -1.341 174.244 175.510 0.125 0.000 1.008 494 N CA -0.247 52.907 53.050 0.174 0.000 0.894 494 N CB 2.414 40.990 38.487 0.149 0.000 1.273 494 N HN 0.684 nan 8.380 nan 0.000 0.486 495 I N 1.602 122.197 120.570 0.043 0.000 2.465 495 I HA 0.413 4.591 4.170 0.014 0.000 0.291 495 I C -0.440 175.623 176.117 -0.090 0.000 1.014 495 I CA -1.032 60.254 61.300 -0.024 0.000 1.093 495 I CB 2.234 40.192 38.000 -0.070 0.000 1.267 495 I HN -0.043 nan 8.210 nan 0.000 0.431 496 V N 4.550 124.365 119.914 -0.166 0.000 2.448 496 V HA 0.536 4.664 4.120 0.014 0.000 0.295 496 V C -0.062 175.977 176.094 -0.092 0.000 1.025 496 V CA -0.307 61.868 62.300 -0.208 0.000 0.859 496 V CB 1.862 33.365 31.823 -0.533 0.000 0.988 496 V HN 0.840 nan 8.190 nan 0.000 0.431 497 T N 1.462 115.997 114.554 -0.031 0.000 2.887 497 T HA 0.462 4.820 4.350 0.014 0.000 0.292 497 T C -0.254 174.452 174.700 0.010 0.000 1.087 497 T CA -0.255 61.864 62.100 0.031 0.000 1.009 497 T CB 1.954 70.867 68.868 0.076 0.000 1.203 497 T HN 0.830 nan 8.240 nan 0.000 0.518 498 D N 0.017 120.448 120.400 0.051 0.000 2.500 498 D HA 0.150 4.798 4.640 0.014 0.000 0.217 498 D C 0.451 176.966 176.300 0.357 0.000 1.159 498 D CA -0.156 53.836 54.000 -0.013 0.000 0.828 498 D CB -0.012 40.741 40.800 -0.078 0.000 1.039 498 D HN 0.281 nan 8.370 nan 0.000 0.512 499 S N 1.429 117.322 115.700 0.321 0.000 2.416 499 S HA 0.034 4.513 4.470 0.014 0.000 0.302 499 S C 1.409 176.186 174.600 0.295 0.000 1.120 499 S CA -0.479 57.899 58.200 0.297 0.000 1.067 499 S CB 0.563 63.893 63.200 0.218 0.000 1.057 499 S HN 0.236 nan 8.310 nan 0.000 0.518 500 Q N 4.365 124.290 119.800 0.209 0.000 2.291 500 Q HA -0.194 4.154 4.340 0.014 0.000 0.206 500 Q C 1.356 177.355 176.000 -0.002 0.000 0.976 500 Q CA 1.230 56.964 55.803 -0.116 0.000 0.875 500 Q CB -0.540 27.998 28.738 -0.332 0.000 0.927 500 Q HN 0.900 nan 8.270 nan 0.000 0.450 501 Y N 2.032 122.322 120.300 -0.016 0.000 2.092 501 Y HA -0.101 4.458 4.550 0.015 0.000 0.282 501 Y C 2.592 178.495 175.900 0.006 0.000 1.126 501 Y CA 1.558 59.656 58.100 -0.002 0.000 1.111 501 Y CB -0.864 37.610 38.460 0.022 0.000 0.987 501 Y HN 0.127 nan 8.280 nan 0.000 0.489 502 A N 1.818 124.485 122.820 -0.255 0.000 1.903 502 A HA -0.225 4.103 4.320 0.014 0.000 0.219 502 A C 2.426 179.885 177.584 -0.209 0.000 1.191 502 A CA 1.939 53.772 52.037 -0.341 0.000 0.638 502 A CB -1.415 17.527 19.000 -0.097 0.000 0.823 502 A HN 0.648 nan 8.150 nan 0.000 0.451 503 L N -0.392 120.779 121.223 -0.086 0.000 1.971 503 L HA -0.213 4.135 4.340 0.014 0.000 0.215 503 L C 2.536 179.365 176.870 -0.068 0.000 1.072 503 L CA 2.705 57.511 54.840 -0.055 0.000 0.758 503 L CB -1.587 40.454 42.059 -0.030 0.000 0.889 503 L HN 0.447 nan 8.230 nan 0.000 0.433 504 G N -0.054 108.698 108.800 -0.080 0.000 2.440 504 G HA2 -0.282 3.686 3.960 0.014 0.000 0.218 504 G HA3 -0.282 3.686 3.960 0.014 0.000 0.218 504 G C 1.663 176.568 174.900 0.009 0.000 1.154 504 G CA 1.026 46.109 45.100 -0.027 0.000 0.767 504 G HN 0.451 nan 8.290 nan 0.000 0.552 505 I N 0.492 120.994 120.570 -0.114 0.000 2.099 505 I HA -0.207 3.971 4.170 0.014 0.000 0.239 505 I C 2.742 178.823 176.117 -0.060 0.000 1.066 505 I CA 1.292 62.496 61.300 -0.161 0.000 1.324 505 I CB -0.282 37.447 38.000 -0.453 0.000 1.037 505 I HN 0.161 nan 8.210 nan 0.000 0.401 506 I N 0.015 120.542 120.570 -0.071 0.000 2.315 506 I HA -0.281 3.898 4.170 0.014 0.000 0.248 506 I C 2.535 178.714 176.117 0.103 0.000 1.117 506 I CA 1.231 62.544 61.300 0.022 0.000 1.404 506 I CB -0.436 37.554 38.000 -0.018 0.000 1.071 506 I HN 0.318 nan 8.210 nan 0.000 0.419 507 Q N 0.563 120.406 119.800 0.072 0.000 2.291 507 Q HA -0.159 4.190 4.340 0.014 0.000 0.206 507 Q C 2.318 178.427 176.000 0.183 0.000 0.976 507 Q CA 1.393 57.257 55.803 0.102 0.000 0.875 507 Q CB -0.144 28.633 28.738 0.065 0.000 0.927 507 Q HN 0.581 nan 8.270 nan 0.000 0.450 508 A N 0.390 123.351 122.820 0.235 0.000 2.119 508 A HA -0.134 4.194 4.320 0.014 0.000 0.217 508 A C 0.522 178.328 177.584 0.370 0.000 1.153 508 A CA 0.410 52.670 52.037 0.370 0.000 0.692 508 A CB 0.019 19.244 19.000 0.375 0.000 0.799 508 A HN 0.438 nan 8.150 nan 0.000 0.458 509 Q N -1.329 118.615 119.800 0.240 0.000 2.460 509 Q HA -0.122 4.226 4.340 0.014 0.000 0.311 509 Q C -2.278 173.735 176.000 0.022 0.000 1.396 509 Q CA 0.390 56.273 55.803 0.132 0.000 0.838 509 Q CB -1.805 26.971 28.738 0.063 0.000 1.140 509 Q HN 0.634 nan 8.270 nan 0.000 0.415 510 P HA -0.030 nan 4.420 nan 0.000 0.271 510 P C 0.008 177.327 177.300 0.032 0.000 1.233 510 P CA 0.597 63.718 63.100 0.034 0.000 0.789 510 P CB 0.632 32.380 31.700 0.079 0.000 0.951 511 D N -1.928 118.441 120.400 -0.053 0.000 2.525 511 D HA 0.053 4.702 4.640 0.014 0.000 0.231 511 D C 0.229 176.427 176.300 -0.170 0.000 1.216 511 D CA 0.133 54.054 54.000 -0.133 0.000 0.813 511 D CB 0.131 40.777 40.800 -0.257 0.000 1.108 511 D HN 0.542 nan 8.370 nan 0.000 0.524 512 Q N -1.117 118.637 119.800 -0.078 0.000 2.377 512 Q HA 0.675 5.024 4.340 0.014 0.000 0.279 512 Q C -1.525 174.487 176.000 0.020 0.000 1.049 512 Q CA -0.931 54.836 55.803 -0.061 0.000 0.825 512 Q CB 2.239 30.939 28.738 -0.064 0.000 1.401 512 Q HN -0.058 nan 8.270 nan 0.000 0.404 513 S N -0.053 115.664 115.700 0.028 0.000 2.547 513 S HA 0.230 4.708 4.470 0.014 0.000 0.270 513 S C -0.148 174.480 174.600 0.046 0.000 1.150 513 S CA -0.460 57.802 58.200 0.103 0.000 0.850 513 S CB 1.818 65.144 63.200 0.209 0.000 1.118 513 S HN 0.686 nan 8.310 nan 0.000 0.461 514 E N 1.163 121.384 120.200 0.034 0.000 2.152 514 E HA 0.005 4.364 4.350 0.014 0.000 0.192 514 E C 0.846 177.458 176.600 0.021 0.000 0.983 514 E CA 0.511 56.914 56.400 0.005 0.000 0.818 514 E CB -0.276 29.410 29.700 -0.024 0.000 0.758 514 E HN 0.458 nan 8.360 nan 0.000 0.467 515 S N 0.862 116.602 115.700 0.066 0.000 2.548 515 S HA -0.000 4.478 4.470 0.014 0.000 0.277 515 S C 1.056 175.659 174.600 0.006 0.000 1.315 515 S CA -0.323 57.911 58.200 0.056 0.000 1.050 515 S CB 1.524 64.796 63.200 0.120 0.000 0.918 515 S HN 0.146 nan 8.310 nan 0.000 0.497 516 E N 3.966 124.151 120.200 -0.026 0.000 2.015 516 E HA -0.120 4.239 4.350 0.014 0.000 0.191 516 E C 1.896 178.426 176.600 -0.117 0.000 0.991 516 E CA 0.982 57.344 56.400 -0.064 0.000 0.802 516 E CB -0.235 29.426 29.700 -0.065 0.000 0.759 516 E HN 0.854 nan 8.360 nan 0.000 0.447 517 L N 0.811 121.951 121.223 -0.138 0.000 2.030 517 L HA -0.300 4.048 4.340 0.014 0.000 0.222 517 L C 2.582 179.309 176.870 -0.239 0.000 1.082 517 L CA 1.703 56.399 54.840 -0.240 0.000 0.785 517 L CB -0.422 41.546 42.059 -0.151 0.000 0.895 517 L HN 0.165 nan 8.230 nan 0.000 0.439 518 V N 0.015 119.853 119.914 -0.127 0.000 2.392 518 V HA -0.310 3.819 4.120 0.014 0.000 0.249 518 V C 2.191 178.218 176.094 -0.112 0.000 1.059 518 V CA 2.058 64.286 62.300 -0.120 0.000 1.051 518 V CB -0.704 31.069 31.823 -0.083 0.000 0.658 518 V HN 0.538 nan 8.190 nan 0.000 0.455 519 N N -0.097 118.544 118.700 -0.098 0.000 2.244 519 N HA -0.169 4.579 4.740 0.014 0.000 0.183 519 N C 1.862 177.306 175.510 -0.110 0.000 1.016 519 N CA 1.233 54.226 53.050 -0.096 0.000 0.866 519 N CB -0.155 38.283 38.487 -0.083 0.000 0.980 519 N HN 0.653 nan 8.380 nan 0.000 0.430 520 Q N 0.677 120.378 119.800 -0.166 0.000 2.084 520 Q HA -0.048 4.301 4.340 0.014 0.000 0.202 520 Q C 2.158 178.169 176.000 0.018 0.000 0.978 520 Q CA 0.954 56.669 55.803 -0.145 0.000 0.844 520 Q CB -0.137 28.290 28.738 -0.519 0.000 0.898 520 Q HN 0.414 nan 8.270 nan 0.000 0.426 521 I N 0.837 121.377 120.570 -0.051 0.000 2.179 521 I HA -0.271 3.908 4.170 0.014 0.000 0.242 521 I C 2.339 178.412 176.117 -0.073 0.000 1.088 521 I CA 1.101 62.431 61.300 0.050 0.000 1.357 521 I CB -0.334 37.655 38.000 -0.018 0.000 1.051 521 I HN 0.173 nan 8.210 nan 0.000 0.409 522 I N 0.593 121.098 120.570 -0.109 0.000 2.194 522 I HA -0.309 3.869 4.170 0.014 0.000 0.246 522 I C 2.563 178.587 176.117 -0.154 0.000 1.093 522 I CA 1.393 62.601 61.300 -0.154 0.000 1.355 522 I CB -0.353 37.604 38.000 -0.072 0.000 1.046 522 I HN 0.242 nan 8.210 nan 0.000 0.413 523 E N 0.593 120.744 120.200 -0.083 0.000 2.058 523 E HA -0.234 4.125 4.350 0.014 0.000 0.194 523 E C 2.227 178.802 176.600 -0.042 0.000 0.997 523 E CA 1.318 57.692 56.400 -0.044 0.000 0.801 523 E CB -0.065 29.630 29.700 -0.008 0.000 0.746 523 E HN 0.327 nan 8.360 nan 0.000 0.450 524 Q N -0.150 119.630 119.800 -0.034 0.000 2.084 524 Q HA -0.131 4.217 4.340 0.014 0.000 0.202 524 Q C 2.475 178.395 176.000 -0.135 0.000 0.978 524 Q CA 1.072 56.834 55.803 -0.068 0.000 0.844 524 Q CB -0.388 28.311 28.738 -0.064 0.000 0.898 524 Q HN 0.375 nan 8.270 nan 0.000 0.426 525 L N 0.113 121.191 121.223 -0.241 0.000 2.042 525 L HA -0.189 4.160 4.340 0.014 0.000 0.210 525 L C 2.401 179.075 176.870 -0.327 0.000 1.076 525 L CA 0.941 55.524 54.840 -0.428 0.000 0.749 525 L CB -0.466 41.044 42.059 -0.914 0.000 0.893 525 L HN 0.191 nan 8.230 nan 0.000 0.432 526 I N -0.499 119.960 120.570 -0.185 0.000 2.286 526 I HA -0.249 3.930 4.170 0.014 0.000 0.248 526 I C 2.432 178.595 176.117 0.077 0.000 1.115 526 I CA 0.909 62.262 61.300 0.088 0.000 1.392 526 I CB -0.320 37.820 38.000 0.233 0.000 1.065 526 I HN 0.222 nan 8.210 nan 0.000 0.418 527 K N 1.099 121.510 120.400 0.018 0.000 2.097 527 K HA -0.008 4.320 4.320 0.014 0.000 0.205 527 K C 0.868 177.473 176.600 0.007 0.000 1.050 527 K CA 0.777 57.076 56.287 0.020 0.000 0.938 527 K CB -0.422 32.077 32.500 -0.001 0.000 0.718 527 K HN 0.213 nan 8.250 nan 0.000 0.442 528 K N 1.520 121.907 120.400 -0.022 0.000 2.344 528 K HA -0.048 4.281 4.320 0.014 0.000 0.260 528 K C 1.317 177.929 176.600 0.020 0.000 0.988 528 K CA 0.257 56.535 56.287 -0.016 0.000 0.909 528 K CB 0.415 32.890 32.500 -0.042 0.000 0.968 528 K HN 0.020 nan 8.250 nan 0.000 0.505 529 E N 1.190 121.403 120.200 0.023 0.000 2.099 529 E HA 0.026 4.385 4.350 0.014 0.000 0.191 529 E C -0.223 176.408 176.600 0.051 0.000 0.962 529 E CA 1.098 57.520 56.400 0.037 0.000 0.826 529 E CB 0.406 30.123 29.700 0.029 0.000 0.788 529 E HN 0.393 nan 8.360 nan 0.000 0.461 530 K N -0.017 120.413 120.400 0.049 0.000 2.543 530 K HA 0.496 4.824 4.320 0.014 0.000 0.255 530 K C -1.333 175.308 176.600 0.068 0.000 0.934 530 K CA -0.425 55.903 56.287 0.070 0.000 0.810 530 K CB 3.148 35.688 32.500 0.067 0.000 1.315 530 K HN -0.235 nan 8.250 nan 0.000 0.433 531 V N 2.485 122.453 119.914 0.090 0.000 2.686 531 V HA 0.351 4.480 4.120 0.014 0.000 0.306 531 V C -1.676 174.498 176.094 0.134 0.000 1.065 531 V CA -0.883 61.461 62.300 0.074 0.000 0.894 531 V CB 1.670 33.497 31.823 0.006 0.000 1.004 531 V HN 0.749 nan 8.190 nan 0.000 0.424 532 Y N 5.233 125.542 120.300 0.014 0.000 2.326 532 Y HA 0.708 5.266 4.550 0.014 0.000 0.331 532 Y C -0.987 174.919 175.900 0.010 0.000 0.962 532 Y CA -0.667 57.444 58.100 0.020 0.000 1.167 532 Y CB 1.482 39.952 38.460 0.017 0.000 1.148 532 Y HN 0.611 nan 8.280 nan 0.000 0.463 533 L N 5.993 126.833 121.223 -0.637 0.000 2.307 533 L HA 0.913 5.262 4.340 0.014 0.000 0.284 533 L C -0.853 175.636 176.870 -0.635 0.000 1.023 533 L CA -0.653 53.919 54.840 -0.446 0.000 0.810 533 L CB 1.206 43.135 42.059 -0.217 0.000 1.231 533 L HN 0.844 nan 8.230 nan 0.000 0.423 534 A N 3.800 126.424 122.820 -0.327 0.000 2.475 534 A HA 0.561 4.889 4.320 0.014 0.000 0.301 534 A C -2.084 175.536 177.584 0.059 0.000 1.059 534 A CA -0.478 51.481 52.037 -0.129 0.000 0.710 534 A CB 1.323 20.336 19.000 0.022 0.000 1.288 534 A HN 0.771 nan 8.150 nan 0.000 0.408 535 W N 2.176 123.443 121.300 -0.055 0.000 2.627 535 W HA 0.646 5.314 4.660 0.014 0.000 0.339 535 W C -0.961 175.565 176.519 0.011 0.000 1.058 535 W CA -0.388 56.944 57.345 -0.022 0.000 1.223 535 W CB 1.818 31.266 29.460 -0.020 0.000 1.389 535 W HN 0.991 nan 8.180 nan 0.000 0.541 536 V N 2.742 122.013 119.914 -1.072 0.000 2.971 536 V HA 0.649 4.778 4.120 0.014 0.000 0.309 536 V C -2.787 172.392 176.094 -1.526 0.000 1.130 536 V CA -2.977 58.664 62.300 -1.098 0.000 0.964 536 V CB 1.436 33.003 31.823 -0.427 0.000 1.029 536 V HN 0.517 nan 8.190 nan 0.000 0.427 537 P HA 0.304 nan 4.420 nan 0.000 0.266 537 P C 0.671 177.789 177.300 -0.303 0.000 1.195 537 P CA 0.809 63.545 63.100 -0.607 0.000 0.768 537 P CB 0.938 32.475 31.700 -0.270 0.000 0.838 538 A N 4.317 127.055 122.820 -0.137 0.000 2.728 538 A HA -0.148 4.180 4.320 0.014 0.000 0.179 538 A C 0.580 178.088 177.584 -0.127 0.000 1.066 538 A CA 1.098 53.045 52.037 -0.151 0.000 0.950 538 A CB -2.003 16.873 19.000 -0.207 0.000 0.840 538 A HN 0.684 nan 8.150 nan 0.000 0.565 539 H N 0.000 119.066 119.070 -0.007 0.000 2.539 539 H HA 0.000 4.565 4.556 0.014 0.000 0.296 539 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 539 H CB 0.000 29.764 29.762 0.003 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496