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 1dtq_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD 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 0.000 177.619 177.300 0.532 0.000 1.155 4 P CA 0.000 63.286 63.100 0.310 0.000 0.800 4 P CB 0.000 31.804 31.700 0.173 0.000 0.726 5 I N 0.545 121.328 120.570 0.354 0.000 2.499 5 I HA 0.341 4.524 4.170 0.022 0.000 0.296 5 I C 0.958 177.147 176.117 0.121 0.000 0.992 5 I CA -0.394 61.016 61.300 0.183 0.000 1.297 5 I CB 0.696 38.732 38.000 0.059 0.000 1.410 5 I HN 0.389 nan 8.210 nan 0.000 0.507 6 E N 3.031 123.273 120.200 0.071 0.000 2.344 6 E HA 0.124 4.487 4.350 0.022 0.000 0.270 6 E C -0.611 176.011 176.600 0.035 0.000 1.021 6 E CA -0.310 56.124 56.400 0.056 0.000 0.887 6 E CB 0.657 30.380 29.700 0.039 0.000 0.997 6 E HN 0.618 nan 8.360 nan 0.000 0.429 7 T N 3.410 117.991 114.554 0.045 0.000 2.901 7 T HA 0.159 4.522 4.350 0.022 0.000 0.301 7 T C -0.599 174.120 174.700 0.032 0.000 1.012 7 T CA -0.485 61.640 62.100 0.041 0.000 1.135 7 T CB 0.659 69.558 68.868 0.053 0.000 0.936 7 T HN 0.278 nan 8.240 nan 0.000 0.539 8 V N 8.419 128.350 119.914 0.029 0.000 2.383 8 V HA 0.289 4.422 4.120 0.022 0.000 0.275 8 V C -1.773 174.351 176.094 0.050 0.000 1.036 8 V CA -1.894 60.426 62.300 0.032 0.000 0.889 8 V CB 1.081 32.918 31.823 0.025 0.000 0.985 8 V HN 0.752 nan 8.190 nan 0.000 0.459 9 P HA 0.141 nan 4.420 nan 0.000 0.265 9 P C -0.659 176.662 177.300 0.036 0.000 1.222 9 P CA 0.245 63.373 63.100 0.047 0.000 0.767 9 P CB 0.949 32.673 31.700 0.039 0.000 0.801 10 V N 4.805 124.714 119.914 -0.007 0.000 2.630 10 V HA 0.517 4.650 4.120 0.022 0.000 0.305 10 V C 0.438 176.449 176.094 -0.138 0.000 1.046 10 V CA -0.522 61.690 62.300 -0.148 0.000 0.934 10 V CB 1.852 33.390 31.823 -0.476 0.000 1.003 10 V HN 0.465 nan 8.190 nan 0.000 0.451 11 K N 2.307 122.618 120.400 -0.149 0.000 2.512 11 K HA 0.687 5.020 4.320 0.022 0.000 0.263 11 K C -1.462 175.156 176.600 0.031 0.000 0.966 11 K CA -0.802 55.497 56.287 0.019 0.000 0.851 11 K CB 2.425 34.922 32.500 -0.006 0.000 1.395 11 K HN 0.432 nan 8.250 nan 0.000 0.440 12 L N 1.762 123.009 121.223 0.039 0.000 2.439 12 L HA 0.324 4.677 4.340 0.022 0.000 0.261 12 L C 0.247 177.095 176.870 -0.036 0.000 1.153 12 L CA -0.575 54.258 54.840 -0.011 0.000 0.808 12 L CB 0.537 42.487 42.059 -0.181 0.000 1.126 12 L HN 0.382 nan 8.230 nan 0.000 0.460 13 K N 2.515 122.896 120.400 -0.032 0.000 2.469 13 K HA 0.085 4.419 4.320 0.022 0.000 0.274 13 K C -2.148 174.438 176.600 -0.024 0.000 0.983 13 K CA -1.269 54.994 56.287 -0.040 0.000 0.974 13 K CB -0.008 32.475 32.500 -0.028 0.000 0.913 13 K HN 0.346 nan 8.250 nan 0.000 0.493 14 P HA -0.149 nan 4.420 nan 0.000 0.264 14 P C 0.706 178.009 177.300 0.004 0.000 1.183 14 P CA 0.840 63.936 63.100 -0.007 0.000 0.763 14 P CB 0.806 32.500 31.700 -0.011 0.000 0.807 15 G N 2.654 111.463 108.800 0.015 0.000 3.329 15 G HA2 -0.291 3.682 3.960 0.022 0.000 0.220 15 G HA3 -0.291 3.682 3.960 0.022 0.000 0.220 15 G C 0.453 175.373 174.900 0.034 0.000 1.358 15 G CA 0.279 45.393 45.100 0.024 0.000 0.856 15 G HN 0.526 nan 8.290 nan 0.000 0.551 16 M N 1.318 120.935 119.600 0.027 0.000 2.245 16 M HA 0.417 4.910 4.480 0.022 0.000 0.312 16 M C 0.333 176.663 176.300 0.050 0.000 1.070 16 M CA 0.833 56.156 55.300 0.039 0.000 1.162 16 M CB 0.282 32.899 32.600 0.028 0.000 1.448 16 M HN 0.500 nan 8.290 nan 0.000 0.446 17 D N -0.219 120.234 120.400 0.090 0.000 2.497 17 D HA 0.547 5.200 4.640 0.022 0.000 0.243 17 D C -0.206 176.199 176.300 0.174 0.000 1.039 17 D CA -0.239 53.861 54.000 0.167 0.000 1.052 17 D CB 1.344 42.291 40.800 0.245 0.000 1.344 17 D HN 0.637 nan 8.370 nan 0.000 0.553 18 G N 0.152 109.140 108.800 0.314 0.000 2.690 18 G HA2 0.297 4.270 3.960 0.022 0.000 0.239 18 G HA3 0.297 4.270 3.960 0.022 0.000 0.239 18 G C -2.196 172.941 174.900 0.395 0.000 1.233 18 G CA -0.760 44.461 45.100 0.202 0.000 0.847 18 G HN 0.446 nan 8.290 nan 0.000 0.588 19 P HA 0.298 nan 4.420 nan 0.000 0.286 19 P C -1.077 176.397 177.300 0.289 0.000 1.269 19 P CA -0.320 62.938 63.100 0.263 0.000 0.787 19 P CB 1.323 33.154 31.700 0.218 0.000 0.920 20 K N 2.539 123.058 120.400 0.199 0.000 2.540 20 K HA 0.427 4.760 4.320 0.022 0.000 0.218 20 K C -0.820 175.835 176.600 0.091 0.000 1.017 20 K CA -0.608 55.758 56.287 0.132 0.000 1.029 20 K CB 1.305 33.846 32.500 0.069 0.000 1.348 20 K HN 0.224 nan 8.250 nan 0.000 0.508 21 V N 3.097 123.072 119.914 0.100 0.000 2.555 21 V HA 0.261 4.394 4.120 0.022 0.000 0.302 21 V C -0.124 176.009 176.094 0.064 0.000 1.038 21 V CA -1.084 61.259 62.300 0.072 0.000 0.887 21 V CB 1.640 33.517 31.823 0.090 0.000 0.991 21 V HN 0.620 nan 8.190 nan 0.000 0.434 22 K N 3.014 123.424 120.400 0.018 0.000 2.326 22 K HA 0.335 4.668 4.320 0.022 0.000 0.275 22 K C -0.131 176.509 176.600 0.067 0.000 1.018 22 K CA -0.342 55.955 56.287 0.016 0.000 0.962 22 K CB 0.811 33.285 32.500 -0.043 0.000 0.953 22 K HN 0.552 nan 8.250 nan 0.000 0.475 23 Q N 3.684 123.559 119.800 0.125 0.000 2.293 23 Q HA 0.108 4.461 4.340 0.022 0.000 0.263 23 Q C -1.335 174.836 176.000 0.285 0.000 1.002 23 Q CA -0.058 55.888 55.803 0.240 0.000 0.910 23 Q CB 0.304 29.162 28.738 0.201 0.000 1.185 23 Q HN 0.567 nan 8.270 nan 0.000 0.401 24 W N 5.354 126.747 121.300 0.156 0.000 2.226 24 W HA 0.166 4.839 4.660 0.022 0.000 0.352 24 W C -1.700 174.863 176.519 0.072 0.000 1.277 24 W CA -1.221 56.209 57.345 0.142 0.000 1.305 24 W CB -0.709 28.904 29.460 0.255 0.000 1.193 24 W HN 0.619 nan 8.180 nan 0.000 0.596 25 P HA 0.146 nan 4.420 nan 0.000 0.270 25 P C -0.632 176.716 177.300 0.081 0.000 1.223 25 P CA 0.115 63.294 63.100 0.132 0.000 0.785 25 P CB 0.429 32.185 31.700 0.094 0.000 0.923 26 L N 0.695 121.933 121.223 0.025 0.000 2.388 26 L HA 0.365 4.718 4.340 0.022 0.000 0.264 26 L C 0.117 176.949 176.870 -0.064 0.000 0.998 26 L CA -0.762 54.053 54.840 -0.043 0.000 0.817 26 L CB 2.226 44.263 42.059 -0.037 0.000 1.338 26 L HN 0.213 nan 8.230 nan 0.000 0.414 27 T N 1.186 115.672 114.554 -0.113 0.000 2.888 27 T HA 0.014 4.377 4.350 0.022 0.000 0.301 27 T C 1.081 175.721 174.700 -0.100 0.000 1.001 27 T CA -0.371 61.670 62.100 -0.099 0.000 1.147 27 T CB 0.847 69.641 68.868 -0.124 0.000 0.931 27 T HN 0.499 nan 8.240 nan 0.000 0.541 28 E N 2.184 122.348 120.200 -0.059 0.000 2.219 28 E HA -0.200 4.163 4.350 0.022 0.000 0.198 28 E C 1.949 178.509 176.600 -0.067 0.000 0.998 28 E CA 1.006 57.377 56.400 -0.049 0.000 0.818 28 E CB 0.036 29.722 29.700 -0.023 0.000 0.741 28 E HN 0.841 nan 8.360 nan 0.000 0.477 29 E N 1.141 121.295 120.200 -0.077 0.000 2.107 29 E HA -0.150 4.213 4.350 0.022 0.000 0.191 29 E C 1.687 178.143 176.600 -0.238 0.000 0.982 29 E CA 0.792 57.145 56.400 -0.077 0.000 0.809 29 E CB 0.188 29.891 29.700 0.005 0.000 0.756 29 E HN 0.146 nan 8.360 nan 0.000 0.459 30 K N 0.421 120.607 120.400 -0.355 0.000 2.021 30 K HA -0.053 4.281 4.320 0.022 0.000 0.205 30 K C 2.242 178.649 176.600 -0.322 0.000 1.047 30 K CA 0.843 56.792 56.287 -0.563 0.000 0.943 30 K CB -0.102 32.069 32.500 -0.548 0.000 0.725 30 K HN 0.146 nan 8.250 nan 0.000 0.439 31 I N 2.472 122.930 120.570 -0.187 0.000 2.182 31 I HA -0.365 3.818 4.170 0.022 0.000 0.248 31 I C 1.976 178.044 176.117 -0.081 0.000 1.073 31 I CA 1.818 63.061 61.300 -0.097 0.000 1.335 31 I CB -0.869 37.099 38.000 -0.052 0.000 1.031 31 I HN 0.248 nan 8.210 nan 0.000 0.420 32 K N 0.469 120.812 120.400 -0.094 0.000 2.007 32 K HA -0.020 4.313 4.320 0.022 0.000 0.206 32 K C 2.271 178.829 176.600 -0.070 0.000 1.047 32 K CA 1.311 57.564 56.287 -0.056 0.000 0.937 32 K CB -0.278 32.202 32.500 -0.033 0.000 0.718 32 K HN 0.274 nan 8.250 nan 0.000 0.438 33 A N 1.894 124.622 122.820 -0.152 0.000 1.917 33 A HA -0.192 4.142 4.320 0.022 0.000 0.219 33 A C 2.179 179.706 177.584 -0.094 0.000 1.182 33 A CA 1.499 53.451 52.037 -0.142 0.000 0.633 33 A CB -0.813 17.895 19.000 -0.486 0.000 0.819 33 A HN 0.158 nan 8.150 nan 0.000 0.448 34 L N -0.824 120.319 121.223 -0.133 0.000 1.988 34 L HA -0.154 4.199 4.340 0.022 0.000 0.207 34 L C 2.506 179.352 176.870 -0.040 0.000 1.071 34 L CA 1.259 56.050 54.840 -0.082 0.000 0.744 34 L CB -0.811 41.203 42.059 -0.076 0.000 0.893 34 L HN 0.235 nan 8.230 nan 0.000 0.433 35 V N 0.236 120.143 119.914 -0.012 0.000 2.428 35 V HA -0.381 3.753 4.120 0.022 0.000 0.255 35 V C 2.463 178.567 176.094 0.017 0.000 1.080 35 V CA 2.304 64.621 62.300 0.028 0.000 1.083 35 V CB -0.604 31.243 31.823 0.040 0.000 0.665 35 V HN 0.535 nan 8.190 nan 0.000 0.461 36 E N -0.431 119.771 120.200 0.004 0.000 2.076 36 E HA -0.143 4.220 4.350 0.022 0.000 0.190 36 E C 2.213 178.812 176.600 -0.003 0.000 0.979 36 E CA 0.977 57.383 56.400 0.011 0.000 0.807 36 E CB 0.049 29.762 29.700 0.022 0.000 0.761 36 E HN 0.488 nan 8.360 nan 0.000 0.454 37 I N 1.056 121.618 120.570 -0.014 0.000 2.202 37 I HA -0.241 3.942 4.170 0.022 0.000 0.242 37 I C 2.296 178.376 176.117 -0.061 0.000 1.091 37 I CA 0.827 62.111 61.300 -0.026 0.000 1.368 37 I CB -1.406 36.582 38.000 -0.020 0.000 1.058 37 I HN 0.295 nan 8.210 nan 0.000 0.410 38 C N 0.788 120.024 119.300 -0.107 0.000 2.511 38 C HA -0.001 4.473 4.460 0.022 0.000 0.277 38 C C 2.669 177.536 174.990 -0.205 0.000 1.451 38 C CA 0.730 59.601 59.018 -0.246 0.000 1.735 38 C CB -1.428 26.063 27.740 -0.415 0.000 1.704 38 C HN 0.532 nan 8.230 nan 0.000 0.571 39 T N -0.060 114.462 114.554 -0.053 0.000 3.004 39 T HA -0.054 4.309 4.350 0.022 0.000 0.243 39 T C 1.791 176.501 174.700 0.017 0.000 1.020 39 T CA 0.948 63.063 62.100 0.024 0.000 1.145 39 T CB -0.069 68.826 68.868 0.044 0.000 0.876 39 T HN 0.500 nan 8.240 nan 0.000 0.449 40 E N 1.887 122.087 120.200 -0.000 0.000 2.070 40 E HA -0.147 4.216 4.350 0.022 0.000 0.197 40 E C 2.040 178.644 176.600 0.006 0.000 1.004 40 E CA 1.710 58.110 56.400 0.000 0.000 0.805 40 E CB -0.367 29.324 29.700 -0.015 0.000 0.744 40 E HN 0.457 nan 8.360 nan 0.000 0.451 41 M N 0.103 119.699 119.600 -0.007 0.000 2.117 41 M HA -0.134 4.360 4.480 0.022 0.000 0.262 41 M C 2.466 178.792 176.300 0.044 0.000 1.065 41 M CA 1.918 57.232 55.300 0.024 0.000 1.114 41 M CB -0.538 32.067 32.600 0.009 0.000 1.361 41 M HN 0.247 nan 8.290 nan 0.000 0.408 42 E N 1.189 121.410 120.200 0.035 0.000 2.106 42 E HA -0.225 4.138 4.350 0.022 0.000 0.192 42 E C 1.981 178.630 176.600 0.082 0.000 0.984 42 E CA 1.258 57.717 56.400 0.098 0.000 0.806 42 E CB 0.018 29.835 29.700 0.196 0.000 0.750 42 E HN 0.435 nan 8.360 nan 0.000 0.458 43 K N 0.475 120.912 120.400 0.062 0.000 2.026 43 K HA -0.166 4.167 4.320 0.022 0.000 0.208 43 K C 1.895 178.525 176.600 0.049 0.000 1.048 43 K CA 1.746 58.063 56.287 0.050 0.000 0.929 43 K CB 0.038 32.560 32.500 0.037 0.000 0.713 43 K HN 0.085 nan 8.250 nan 0.000 0.439 44 E N -1.296 118.935 120.200 0.051 0.000 2.418 44 E HA -0.033 4.330 4.350 0.022 0.000 0.197 44 E C 0.891 177.539 176.600 0.079 0.000 1.026 44 E CA 0.573 57.009 56.400 0.059 0.000 0.862 44 E CB 0.229 29.963 29.700 0.056 0.000 0.799 44 E HN 0.639 nan 8.360 nan 0.000 0.518 45 G N 1.050 109.900 108.800 0.084 0.000 2.195 45 G HA2 -0.368 3.605 3.960 0.022 0.000 0.246 45 G HA3 -0.368 3.605 3.960 0.022 0.000 0.246 45 G C 0.912 175.883 174.900 0.119 0.000 0.984 45 G CA 0.479 45.634 45.100 0.091 0.000 0.633 45 G HN 0.246 nan 8.290 nan 0.000 0.525 46 K N 0.062 120.555 120.400 0.155 0.000 2.211 46 K HA 0.114 4.447 4.320 0.022 0.000 0.204 46 K C 1.393 178.092 176.600 0.165 0.000 1.047 46 K CA 1.555 57.980 56.287 0.229 0.000 0.935 46 K CB -0.110 32.619 32.500 0.381 0.000 0.728 46 K HN 0.867 nan 8.250 nan 0.000 0.452 47 I N -4.885 115.736 120.570 0.084 0.000 3.102 47 I HA 0.403 4.586 4.170 0.022 0.000 0.310 47 I C -1.274 174.901 176.117 0.097 0.000 1.246 47 I CA -1.017 60.295 61.300 0.020 0.000 0.979 47 I CB 2.693 40.623 38.000 -0.116 0.000 1.267 47 I HN -0.385 nan 8.210 nan 0.000 0.451 48 S N 1.869 117.634 115.700 0.109 0.000 2.614 48 S HA 0.327 4.810 4.470 0.022 0.000 0.275 48 S C -0.841 173.766 174.600 0.013 0.000 1.161 48 S CA -0.740 57.523 58.200 0.104 0.000 0.969 48 S CB 1.751 64.974 63.200 0.038 0.000 1.059 48 S HN 0.661 nan 8.310 nan 0.000 0.482 49 K N 3.442 123.774 120.400 -0.113 0.000 2.530 49 K HA 0.064 4.397 4.320 0.022 0.000 0.280 49 K C 0.112 176.537 176.600 -0.290 0.000 1.004 49 K CA 0.416 56.397 56.287 -0.510 0.000 1.071 49 K CB -0.045 32.152 32.500 -0.505 0.000 0.876 49 K HN 0.655 nan 8.250 nan 0.000 0.487 50 I N 0.004 120.389 120.570 -0.308 0.000 3.217 50 I HA 0.635 4.818 4.170 0.022 0.000 0.308 50 I C 0.390 176.401 176.117 -0.178 0.000 1.091 50 I CA -1.182 60.002 61.300 -0.195 0.000 1.013 50 I CB 1.604 39.505 38.000 -0.164 0.000 1.250 50 I HN 0.518 nan 8.210 nan 0.000 0.496 51 G N 0.365 109.089 108.800 -0.127 0.000 2.477 51 G HA2 0.518 4.491 3.960 0.022 0.000 0.304 51 G HA3 0.518 4.491 3.960 0.022 0.000 0.304 51 G C -1.891 172.949 174.900 -0.099 0.000 1.175 51 G CA -1.402 43.634 45.100 -0.107 0.000 0.907 51 G HN 0.645 nan 8.290 nan 0.000 0.509 52 P HA -0.041 nan 4.420 nan 0.000 0.251 52 P C 0.821 178.076 177.300 -0.075 0.000 1.251 52 P CA 0.542 63.596 63.100 -0.077 0.000 0.763 52 P CB 0.436 32.096 31.700 -0.066 0.000 1.067 53 E N 0.936 121.091 120.200 -0.076 0.000 2.033 53 E HA -0.097 4.266 4.350 0.022 0.000 0.189 53 E C 0.857 177.399 176.600 -0.097 0.000 0.979 53 E CA 0.162 56.516 56.400 -0.076 0.000 0.802 53 E CB -0.357 29.305 29.700 -0.064 0.000 0.763 53 E HN 0.057 nan 8.360 nan 0.000 0.449 54 N N 2.215 120.863 118.700 -0.088 0.000 2.417 54 N HA -0.037 4.716 4.740 0.022 0.000 0.272 54 N C -1.575 173.853 175.510 -0.135 0.000 1.304 54 N CA -0.722 52.276 53.050 -0.088 0.000 0.906 54 N CB 1.315 39.783 38.487 -0.031 0.000 1.135 54 N HN 0.173 nan 8.380 nan 0.000 0.483 55 P HA -0.084 nan 4.420 nan 0.000 0.215 55 P C 0.112 177.292 177.300 -0.201 0.000 1.157 55 P CA 0.738 63.666 63.100 -0.286 0.000 0.856 55 P CB -0.028 31.414 31.700 -0.429 0.000 0.786 56 Y N 1.161 121.445 120.300 -0.027 0.000 2.960 56 Y HA 0.076 4.639 4.550 0.022 0.000 0.345 56 Y C 1.475 177.390 175.900 0.027 0.000 1.277 56 Y CA 0.770 58.875 58.100 0.008 0.000 1.508 56 Y CB -0.501 37.942 38.460 -0.028 0.000 1.317 56 Y HN 0.148 nan 8.280 nan 0.000 0.639 57 N N -0.378 118.466 118.700 0.240 0.000 4.937 57 N HA 0.047 4.800 4.740 0.022 0.000 0.165 57 N C -1.794 173.836 175.510 0.201 0.000 1.017 57 N CA -0.205 52.963 53.050 0.197 0.000 1.167 57 N CB 1.107 39.673 38.487 0.132 0.000 1.558 57 N HN 0.749 nan 8.380 nan 0.000 0.908 58 T N 0.733 115.422 114.554 0.225 0.000 2.885 58 T HA 0.668 5.031 4.350 0.022 0.000 0.285 58 T C -2.751 172.008 174.700 0.100 0.000 1.019 58 T CA -1.519 60.666 62.100 0.140 0.000 1.010 58 T CB 2.115 71.031 68.868 0.080 0.000 1.022 58 T HN 0.309 nan 8.240 nan 0.000 0.466 59 P HA 0.315 nan 4.420 nan 0.000 0.272 59 P C -0.818 176.400 177.300 -0.136 0.000 1.223 59 P CA -0.409 62.736 63.100 0.075 0.000 0.784 59 P CB 1.168 32.999 31.700 0.219 0.000 0.923 60 V N 3.831 123.720 119.914 -0.042 0.000 2.709 60 V HA 0.555 4.688 4.120 0.022 0.000 0.308 60 V C -1.164 175.028 176.094 0.163 0.000 1.062 60 V CA -0.873 61.353 62.300 -0.123 0.000 0.901 60 V CB 1.224 32.947 31.823 -0.166 0.000 1.003 60 V HN 0.434 nan 8.190 nan 0.000 0.425 61 F N 3.779 123.609 119.950 -0.201 0.000 2.594 61 F HA 0.871 5.411 4.527 0.022 0.000 0.335 61 F C 0.407 176.112 175.800 -0.158 0.000 1.058 61 F CA -0.940 56.938 58.000 -0.204 0.000 0.981 61 F CB 2.335 41.189 39.000 -0.243 0.000 1.289 61 F HN 0.660 nan 8.300 nan 0.000 0.490 62 A N 2.135 124.956 122.820 0.002 0.000 2.343 62 A HA 0.809 5.142 4.320 0.022 0.000 0.308 62 A C -1.293 176.377 177.584 0.143 0.000 1.092 62 A CA -0.386 51.627 52.037 -0.040 0.000 0.751 62 A CB 1.028 19.792 19.000 -0.394 0.000 1.203 62 A HN 0.535 nan 8.150 nan 0.000 0.452 63 I N 0.495 121.249 120.570 0.307 0.000 3.174 63 I HA 0.443 4.626 4.170 0.022 0.000 0.313 63 I C -0.235 176.050 176.117 0.280 0.000 1.155 63 I CA -0.459 61.024 61.300 0.304 0.000 0.977 63 I CB 2.236 40.318 38.000 0.137 0.000 1.248 63 I HN 0.554 nan 8.210 nan 0.000 0.453 64 K N 1.823 122.253 120.400 0.050 0.000 2.235 64 K HA 0.368 4.701 4.320 0.022 0.000 0.266 64 K C -0.522 176.034 176.600 -0.073 0.000 0.980 64 K CA -1.169 55.039 56.287 -0.132 0.000 0.849 64 K CB 1.236 33.537 32.500 -0.332 0.000 1.098 64 K HN 0.256 nan 8.250 nan 0.000 0.445 65 K N 3.164 123.524 120.400 -0.067 0.000 2.473 65 K HA -0.076 4.257 4.320 0.022 0.000 0.277 65 K C -0.117 176.450 176.600 -0.055 0.000 1.052 65 K CA 0.572 56.831 56.287 -0.047 0.000 1.114 65 K CB 0.227 32.697 32.500 -0.049 0.000 0.869 65 K HN 0.364 nan 8.250 nan 0.000 0.481 66 K N 3.535 123.913 120.400 -0.037 0.000 2.441 66 K HA -0.198 4.135 4.320 0.022 0.000 0.273 66 K C -0.203 176.372 176.600 -0.041 0.000 1.090 66 K CA 0.813 57.079 56.287 -0.036 0.000 1.158 66 K CB -0.350 32.136 32.500 -0.023 0.000 0.847 66 K HN 0.698 nan 8.250 nan 0.000 0.483 67 D N 0.842 121.212 120.400 -0.050 0.000 2.716 67 D HA -0.175 4.478 4.640 0.022 0.000 0.239 67 D C -1.232 175.033 176.300 -0.058 0.000 1.125 67 D CA 1.238 55.208 54.000 -0.050 0.000 0.681 67 D CB -0.505 40.274 40.800 -0.035 0.000 1.070 67 D HN 0.423 nan 8.370 nan 0.000 0.432 68 S N -0.991 114.662 115.700 -0.079 0.000 2.550 68 S HA 0.655 5.138 4.470 0.022 0.000 0.270 68 S C -0.808 173.711 174.600 -0.135 0.000 1.145 68 S CA -0.428 57.718 58.200 -0.090 0.000 0.852 68 S CB 1.877 65.031 63.200 -0.077 0.000 1.119 68 S HN 0.031 nan 8.310 nan 0.000 0.465 69 T N 3.886 118.354 114.554 -0.144 0.000 3.042 69 T HA 0.576 4.939 4.350 0.022 0.000 0.356 69 T C -0.368 174.187 174.700 -0.242 0.000 1.233 69 T CA -0.330 61.645 62.100 -0.208 0.000 1.038 69 T CB 0.045 68.814 68.868 -0.166 0.000 1.089 69 T HN 0.622 nan 8.240 nan 0.000 0.531 70 K N 1.556 121.750 120.400 -0.343 0.000 2.770 70 K HA 0.378 4.711 4.320 0.022 0.000 0.289 70 K C -1.773 174.579 176.600 -0.414 0.000 1.051 70 K CA -0.923 55.173 56.287 -0.319 0.000 0.814 70 K CB 1.161 33.586 32.500 -0.124 0.000 1.512 70 K HN 0.379 nan 8.250 nan 0.000 0.368 71 W N 1.701 122.985 121.300 -0.027 0.000 2.520 71 W HA 0.537 5.210 4.660 0.022 0.000 0.323 71 W C -0.206 176.295 176.519 -0.030 0.000 1.062 71 W CA -0.708 56.620 57.345 -0.028 0.000 1.215 71 W CB 1.747 31.191 29.460 -0.026 0.000 1.340 71 W HN 0.327 nan 8.180 nan 0.000 0.516 72 R N 3.596 124.296 120.500 0.333 0.000 2.561 72 R HA 0.313 4.666 4.340 0.022 0.000 0.297 72 R C -0.713 175.663 176.300 0.127 0.000 0.969 72 R CA -0.884 55.313 56.100 0.161 0.000 0.879 72 R CB 1.464 31.824 30.300 0.099 0.000 1.178 72 R HN 0.504 nan 8.270 nan 0.000 0.445 73 K N 5.090 125.528 120.400 0.063 0.000 2.249 73 K HA 0.257 4.590 4.320 0.022 0.000 0.280 73 K C -1.267 175.342 176.600 0.016 0.000 1.033 73 K CA -0.390 55.906 56.287 0.015 0.000 0.946 73 K CB 0.841 33.327 32.500 -0.023 0.000 1.005 73 K HN 0.539 nan 8.250 nan 0.000 0.469 74 L N 5.948 127.163 121.223 -0.014 0.000 2.457 74 L HA 0.313 4.667 4.340 0.022 0.000 0.266 74 L C -1.357 175.405 176.870 -0.180 0.000 0.979 74 L CA -0.958 53.854 54.840 -0.047 0.000 0.857 74 L CB 1.706 43.765 42.059 -0.000 0.000 1.213 74 L HN 0.463 nan 8.230 nan 0.000 0.418 75 V N 2.538 122.293 119.914 -0.265 0.000 2.465 75 V HA 0.214 4.347 4.120 0.022 0.000 0.279 75 V C -0.126 175.557 176.094 -0.686 0.000 1.045 75 V CA -0.510 61.457 62.300 -0.555 0.000 0.938 75 V CB 1.617 32.976 31.823 -0.773 0.000 0.986 75 V HN 0.671 nan 8.190 nan 0.000 0.467 76 D N 2.635 122.638 120.400 -0.661 0.000 2.347 76 D HA 0.375 5.028 4.640 0.022 0.000 0.235 76 D C 0.031 176.078 176.300 -0.422 0.000 1.149 76 D CA -0.040 53.682 54.000 -0.463 0.000 0.850 76 D CB 0.502 41.055 40.800 -0.412 0.000 1.061 76 D HN 0.450 nan 8.370 nan 0.000 0.487 77 F N 2.109 122.078 119.950 0.031 0.000 2.653 77 F HA 0.289 4.829 4.527 0.022 0.000 0.304 77 F C 2.090 177.964 175.800 0.123 0.000 1.092 77 F CA -0.595 57.472 58.000 0.112 0.000 1.279 77 F CB 0.292 39.407 39.000 0.191 0.000 1.044 77 F HN 0.254 nan 8.300 nan 0.000 0.564 78 R N 0.631 121.251 120.500 0.199 0.000 2.112 78 R HA -0.253 4.100 4.340 0.022 0.000 0.242 78 R C 2.005 178.404 176.300 0.166 0.000 1.137 78 R CA 2.065 58.256 56.100 0.152 0.000 0.944 78 R CB -0.310 30.044 30.300 0.091 0.000 0.857 78 R HN 0.155 nan 8.270 nan 0.000 0.435 79 E N 0.666 120.963 120.200 0.162 0.000 2.077 79 E HA -0.163 4.200 4.350 0.022 0.000 0.193 79 E C 1.742 178.460 176.600 0.196 0.000 0.989 79 E CA 0.861 57.354 56.400 0.155 0.000 0.800 79 E CB -0.233 29.552 29.700 0.140 0.000 0.746 79 E HN 0.111 nan 8.360 nan 0.000 0.452 80 L N 1.124 122.513 121.223 0.276 0.000 2.017 80 L HA -0.158 4.195 4.340 0.022 0.000 0.208 80 L C 1.529 178.604 176.870 0.342 0.000 1.073 80 L CA 1.864 56.898 54.840 0.325 0.000 0.745 80 L CB -0.832 41.499 42.059 0.454 0.000 0.894 80 L HN 0.145 nan 8.230 nan 0.000 0.432 81 N N 0.037 118.940 118.700 0.338 0.000 2.289 81 N HA -0.183 4.570 4.740 0.022 0.000 0.184 81 N C 1.572 177.169 175.510 0.144 0.000 1.016 81 N CA 1.205 54.393 53.050 0.230 0.000 0.872 81 N CB -0.215 38.364 38.487 0.154 0.000 0.973 81 N HN 0.508 nan 8.380 nan 0.000 0.433 82 K N 0.488 120.969 120.400 0.135 0.000 2.432 82 K HA 0.089 4.422 4.320 0.022 0.000 0.196 82 K C 1.407 178.057 176.600 0.082 0.000 1.038 82 K CA 0.453 56.793 56.287 0.088 0.000 0.986 82 K CB 0.259 32.808 32.500 0.081 0.000 0.782 82 K HN 0.137 nan 8.250 nan 0.000 0.485 83 R N -0.077 120.492 120.500 0.116 0.000 2.404 83 R HA 0.097 4.451 4.340 0.022 0.000 0.237 83 R C -0.099 176.264 176.300 0.105 0.000 0.907 83 R CA 0.118 56.271 56.100 0.089 0.000 1.063 83 R CB 0.975 31.324 30.300 0.080 0.000 1.134 83 R HN -0.064 nan 8.270 nan 0.000 0.529 84 T N 2.549 117.209 114.554 0.176 0.000 2.806 84 T HA 0.111 4.474 4.350 0.022 0.000 0.290 84 T C -0.087 174.594 174.700 -0.030 0.000 0.966 84 T CA -0.677 61.548 62.100 0.208 0.000 1.060 84 T CB 1.464 70.608 68.868 0.461 0.000 0.927 84 T HN 0.195 nan 8.240 nan 0.000 0.485 85 Q N 2.093 121.785 119.800 -0.180 0.000 2.427 85 Q HA 0.052 4.406 4.340 0.022 0.000 0.310 85 Q C -0.949 174.692 176.000 -0.598 0.000 1.167 85 Q CA 0.090 55.677 55.803 -0.361 0.000 0.991 85 Q CB -0.089 28.388 28.738 -0.435 0.000 1.287 85 Q HN 0.520 nan 8.270 nan 0.000 0.443 86 D N 0.548 120.683 120.400 -0.442 0.000 2.304 86 D HA 0.370 5.023 4.640 0.022 0.000 0.247 86 D C -0.942 175.032 176.300 -0.545 0.000 1.089 86 D CA -0.132 53.655 54.000 -0.354 0.000 0.910 86 D CB 0.473 41.186 40.800 -0.145 0.000 1.199 86 D HN 0.329 nan 8.370 nan 0.000 0.426 87 F N -0.069 119.830 119.950 -0.084 0.000 2.572 87 F HA 0.265 4.805 4.527 0.022 0.000 0.342 87 F C 1.245 177.087 175.800 0.070 0.000 1.064 87 F CA -1.026 56.951 58.000 -0.039 0.000 1.008 87 F CB 0.641 39.565 39.000 -0.126 0.000 1.303 87 F HN 0.461 nan 8.300 nan 0.000 0.492 88 W N 0.401 121.756 121.300 0.092 0.000 2.321 88 W HA -0.138 4.535 4.660 0.022 0.000 0.306 88 W C -0.117 176.409 176.519 0.012 0.000 1.217 88 W CA 1.465 58.821 57.345 0.019 0.000 1.257 88 W CB 0.276 29.738 29.460 0.002 0.000 1.145 88 W HN 0.459 nan 8.180 nan 0.000 0.509 89 E N -0.321 119.857 120.200 -0.037 0.000 7.681 89 E HA -0.207 4.156 4.350 0.022 0.000 0.461 89 E C 0.127 176.511 176.600 -0.360 0.000 0.454 89 E CA 0.856 57.126 56.400 -0.216 0.000 0.808 89 E CB -0.863 28.703 29.700 -0.224 0.000 0.972 89 E HN 0.218 nan 8.360 nan 0.000 0.263 90 V N 1.339 121.110 119.914 -0.238 0.000 3.552 90 V HA -0.097 4.037 4.120 0.022 0.000 0.296 90 V C 0.991 176.943 176.094 -0.236 0.000 1.193 90 V CA 0.542 62.718 62.300 -0.207 0.000 1.314 90 V CB 0.204 31.925 31.823 -0.170 0.000 1.053 90 V HN 0.603 nan 8.190 nan 0.000 0.507 91 Q N 0.362 120.070 119.800 -0.154 0.000 2.317 91 Q HA 0.364 4.717 4.340 0.022 0.000 0.229 91 Q C 0.519 176.470 176.000 -0.082 0.000 0.984 91 Q CA -0.546 55.189 55.803 -0.114 0.000 0.911 91 Q CB 1.293 30.020 28.738 -0.018 0.000 1.217 91 Q HN 0.761 nan 8.270 nan 0.000 0.501 92 L N 0.339 121.525 121.223 -0.062 0.000 2.467 92 L HA 0.328 4.681 4.340 0.022 0.000 0.213 92 L C 0.387 177.268 176.870 0.018 0.000 1.053 92 L CA 1.004 55.823 54.840 -0.035 0.000 0.847 92 L CB -0.197 41.827 42.059 -0.058 0.000 1.075 92 L HN 0.740 nan 8.230 nan 0.000 0.479 93 G N 2.925 111.737 108.800 0.021 0.000 2.356 93 G HA2 0.374 4.347 3.960 0.022 0.000 0.273 93 G HA3 0.374 4.347 3.960 0.022 0.000 0.273 93 G C 0.083 175.045 174.900 0.102 0.000 1.213 93 G CA -0.268 44.859 45.100 0.046 0.000 0.955 93 G HN 0.426 nan 8.290 nan 0.000 0.454 94 I N 1.064 121.701 120.570 0.111 0.000 2.664 94 I HA 0.616 4.799 4.170 0.022 0.000 0.308 94 I C -2.299 173.883 176.117 0.109 0.000 0.984 94 I CA -2.672 58.738 61.300 0.183 0.000 1.213 94 I CB 1.637 39.708 38.000 0.117 0.000 1.379 94 I HN 0.151 nan 8.210 nan 0.000 0.501 95 P HA 0.130 nan 4.420 nan 0.000 0.271 95 P C -0.886 176.428 177.300 0.023 0.000 1.226 95 P CA 0.147 63.229 63.100 -0.030 0.000 0.765 95 P CB 0.226 31.758 31.700 -0.280 0.000 0.835 96 H N 5.389 124.341 119.070 -0.197 0.000 2.610 96 H HA 0.111 4.680 4.556 0.022 0.000 0.336 96 H C -1.621 173.414 175.328 -0.488 0.000 1.087 96 H CA -1.889 53.962 56.048 -0.327 0.000 1.405 96 H CB 0.944 30.498 29.762 -0.346 0.000 1.460 96 H HN 0.248 nan 8.280 nan 0.000 0.538 97 P HA -0.224 nan 4.420 nan 0.000 0.217 97 P C 1.082 178.064 177.300 -0.530 0.000 1.162 97 P CA 2.666 65.265 63.100 -0.835 0.000 0.901 97 P CB -0.099 30.557 31.700 -1.741 0.000 0.793 98 A N -0.851 121.663 122.820 -0.509 0.000 2.194 98 A HA -0.087 4.246 4.320 0.022 0.000 0.220 98 A C 2.262 180.054 177.584 0.347 0.000 1.162 98 A CA 1.862 53.930 52.037 0.052 0.000 0.674 98 A CB -1.627 17.541 19.000 0.279 0.000 0.789 98 A HN 0.348 nan 8.150 nan 0.000 0.470 99 G N -0.967 107.843 108.800 0.017 0.000 2.683 99 G HA2 0.310 4.283 3.960 0.022 0.000 0.213 99 G HA3 0.310 4.283 3.960 0.022 0.000 0.213 99 G C 0.614 175.612 174.900 0.163 0.000 1.142 99 G CA -0.205 44.869 45.100 -0.043 0.000 0.793 99 G HN 0.420 nan 8.290 nan 0.000 0.534 100 L N 0.143 121.450 121.223 0.141 0.000 2.453 100 L HA 0.372 4.726 4.340 0.022 0.000 0.261 100 L C 0.235 177.200 176.870 0.159 0.000 1.179 100 L CA -0.327 54.536 54.840 0.038 0.000 0.813 100 L CB 0.837 42.768 42.059 -0.213 0.000 1.110 100 L HN -0.072 nan 8.230 nan 0.000 0.466 101 K N 1.046 121.435 120.400 -0.018 0.000 2.123 101 K HA 0.273 4.606 4.320 0.022 0.000 0.259 101 K C -0.637 175.835 176.600 -0.214 0.000 0.960 101 K CA -0.823 55.472 56.287 0.013 0.000 0.872 101 K CB 1.473 33.980 32.500 0.010 0.000 1.079 101 K HN 0.417 nan 8.250 nan 0.000 0.440 102 K N 2.395 122.757 120.400 -0.063 0.000 2.401 102 K HA 0.144 4.477 4.320 0.022 0.000 0.278 102 K C -0.452 176.088 176.600 -0.099 0.000 1.018 102 K CA -0.136 56.086 56.287 -0.109 0.000 0.981 102 K CB 0.649 33.275 32.500 0.210 0.000 0.933 102 K HN 0.126 nan 8.250 nan 0.000 0.477 103 K N 2.932 123.256 120.400 -0.126 0.000 2.259 103 K HA 0.107 4.441 4.320 0.022 0.000 0.249 103 K C 0.330 176.911 176.600 -0.031 0.000 0.942 103 K CA -0.743 55.505 56.287 -0.066 0.000 0.816 103 K CB 1.898 34.352 32.500 -0.077 0.000 1.155 103 K HN 0.641 nan 8.250 nan 0.000 0.428 104 K N 0.794 121.177 120.400 -0.028 0.000 2.026 104 K HA -0.071 4.262 4.320 0.022 0.000 0.208 104 K C 0.186 176.731 176.600 -0.091 0.000 1.048 104 K CA 1.351 57.617 56.287 -0.037 0.000 0.929 104 K CB 0.207 32.691 32.500 -0.027 0.000 0.713 104 K HN 0.622 nan 8.250 nan 0.000 0.439 105 S N -1.068 114.517 115.700 -0.191 0.000 2.564 105 S HA 0.677 5.160 4.470 0.022 0.000 0.274 105 S C -1.174 173.225 174.600 -0.335 0.000 1.124 105 S CA -1.144 56.828 58.200 -0.379 0.000 0.869 105 S CB 2.473 65.208 63.200 -0.774 0.000 1.105 105 S HN -0.121 nan 8.310 nan 0.000 0.472 106 V N 1.400 121.245 119.914 -0.115 0.000 2.932 106 V HA 0.857 4.990 4.120 0.022 0.000 0.307 106 V C -0.811 175.493 176.094 0.350 0.000 1.147 106 V CA -0.506 61.898 62.300 0.174 0.000 0.951 106 V CB 2.261 34.244 31.823 0.267 0.000 1.031 106 V HN 1.263 nan 8.190 nan 0.000 0.426 107 T N 0.489 115.258 114.554 0.358 0.000 2.993 107 T HA 0.700 5.063 4.350 0.022 0.000 0.312 107 T C -1.228 173.531 174.700 0.098 0.000 1.115 107 T CA -0.703 61.597 62.100 0.333 0.000 1.027 107 T CB 1.693 70.729 68.868 0.281 0.000 1.116 107 T HN 0.726 nan 8.240 nan 0.000 0.464 108 V N 3.306 123.214 119.914 -0.010 0.000 2.581 108 V HA 0.783 4.917 4.120 0.022 0.000 0.303 108 V C -1.599 174.382 176.094 -0.189 0.000 1.041 108 V CA -1.008 61.075 62.300 -0.361 0.000 0.907 108 V CB 1.224 32.490 31.823 -0.928 0.000 0.994 108 V HN 0.856 nan 8.190 nan 0.000 0.442 109 L N 5.130 126.239 121.223 -0.189 0.000 2.346 109 L HA 0.599 4.952 4.340 0.022 0.000 0.276 109 L C -0.525 176.311 176.870 -0.057 0.000 1.006 109 L CA -0.251 54.542 54.840 -0.079 0.000 0.817 109 L CB 1.565 43.598 42.059 -0.043 0.000 1.272 109 L HN 0.645 nan 8.230 nan 0.000 0.421 110 D N 1.221 121.613 120.400 -0.013 0.000 2.280 110 D HA 0.402 5.056 4.640 0.022 0.000 0.243 110 D C -0.180 176.141 176.300 0.035 0.000 1.129 110 D CA -0.202 53.809 54.000 0.017 0.000 0.848 110 D CB 1.411 42.225 40.800 0.023 0.000 1.107 110 D HN 0.314 nan 8.370 nan 0.000 0.471 111 V N 0.465 120.414 119.914 0.058 0.000 2.461 111 V HA 0.719 4.852 4.120 0.022 0.000 0.275 111 V C 0.770 176.889 176.094 0.042 0.000 1.047 111 V CA -0.885 61.459 62.300 0.072 0.000 0.955 111 V CB 1.039 32.945 31.823 0.137 0.000 0.988 111 V HN 0.473 nan 8.190 nan 0.000 0.471 112 G N 2.920 111.747 108.800 0.044 0.000 2.339 112 G HA2 0.469 4.443 3.960 0.022 0.000 0.287 112 G HA3 0.469 4.443 3.960 0.022 0.000 0.287 112 G C -0.058 174.871 174.900 0.048 0.000 1.163 112 G CA -0.186 44.930 45.100 0.027 0.000 0.872 112 G HN 1.009 nan 8.290 nan 0.000 0.464 113 D N 0.851 121.279 120.400 0.046 0.000 2.751 113 D HA -0.250 4.404 4.640 0.022 0.000 0.233 113 D C 1.697 178.133 176.300 0.228 0.000 1.149 113 D CA 1.015 55.104 54.000 0.148 0.000 0.682 113 D CB -1.101 39.725 40.800 0.043 0.000 1.068 113 D HN 0.651 nan 8.370 nan 0.000 0.429 114 A N -0.637 122.248 122.820 0.107 0.000 1.892 114 A HA -0.238 4.095 4.320 0.022 0.000 0.218 114 A C 1.953 179.560 177.584 0.039 0.000 1.188 114 A CA 1.704 53.737 52.037 -0.007 0.000 0.631 114 A CB -0.780 17.921 19.000 -0.500 0.000 0.822 114 A HN 0.530 nan 8.150 nan 0.000 0.447 115 Y N -1.962 118.203 120.300 -0.226 0.000 2.224 115 Y HA -0.207 4.356 4.550 0.022 0.000 0.289 115 Y C 2.162 177.994 175.900 -0.113 0.000 1.146 115 Y CA 1.098 59.086 58.100 -0.186 0.000 1.182 115 Y CB -0.350 37.949 38.460 -0.269 0.000 0.983 115 Y HN 0.338 nan 8.280 nan 0.000 0.524 116 F N -0.481 119.565 119.950 0.160 0.000 2.325 116 F HA -0.140 4.400 4.527 0.022 0.000 0.299 116 F C 2.367 178.243 175.800 0.127 0.000 1.090 116 F CA 1.089 59.175 58.000 0.144 0.000 1.392 116 F CB -0.535 38.539 39.000 0.123 0.000 1.053 116 F HN -0.061 nan 8.300 nan 0.000 0.521 117 S N -0.815 115.060 115.700 0.291 0.000 2.701 117 S HA 0.202 4.686 4.470 0.022 0.000 0.220 117 S C 0.165 174.880 174.600 0.191 0.000 0.954 117 S CA -0.188 58.146 58.200 0.224 0.000 0.936 117 S CB -0.867 62.459 63.200 0.209 0.000 0.777 117 S HN -0.068 nan 8.310 nan 0.000 0.518 118 V N 4.002 124.010 119.914 0.156 0.000 2.487 118 V HA 0.479 4.612 4.120 0.022 0.000 0.298 118 V C -2.273 173.873 176.094 0.087 0.000 1.028 118 V CA -2.296 60.073 62.300 0.116 0.000 0.860 118 V CB 1.933 33.811 31.823 0.092 0.000 0.991 118 V HN 0.187 nan 8.190 nan 0.000 0.427 119 P HA 0.181 nan 4.420 nan 0.000 0.271 119 P C -0.997 176.334 177.300 0.053 0.000 1.233 119 P CA -0.250 62.897 63.100 0.079 0.000 0.789 119 P CB 1.403 33.154 31.700 0.084 0.000 0.951 120 L N 1.140 122.395 121.223 0.052 0.000 2.362 120 L HA 0.438 4.791 4.340 0.022 0.000 0.275 120 L C -0.515 176.394 176.870 0.065 0.000 0.998 120 L CA -0.788 54.072 54.840 0.033 0.000 0.820 120 L CB 1.275 43.330 42.059 -0.006 0.000 1.270 120 L HN 0.202 nan 8.230 nan 0.000 0.415 121 D N 3.083 123.527 120.400 0.074 0.000 2.554 121 D HA -0.074 4.580 4.640 0.022 0.000 0.251 121 D C 0.981 177.367 176.300 0.143 0.000 1.213 121 D CA 0.863 54.924 54.000 0.102 0.000 0.900 121 D CB 0.753 41.612 40.800 0.099 0.000 1.135 121 D HN 0.739 nan 8.370 nan 0.000 0.522 122 E N 2.660 122.923 120.200 0.105 0.000 2.108 122 E HA -0.263 4.100 4.350 0.022 0.000 0.203 122 E C 1.003 177.666 176.600 0.105 0.000 1.022 122 E CA 1.526 57.979 56.400 0.089 0.000 0.823 122 E CB 0.006 29.744 29.700 0.063 0.000 0.744 122 E HN 0.647 nan 8.360 nan 0.000 0.456 123 D N -0.801 119.682 120.400 0.139 0.000 2.384 123 D HA -0.120 4.533 4.640 0.022 0.000 0.222 123 D C 1.154 177.626 176.300 0.287 0.000 0.976 123 D CA 0.737 54.837 54.000 0.167 0.000 0.915 123 D CB -0.005 40.898 40.800 0.173 0.000 0.896 123 D HN 0.150 nan 8.370 nan 0.000 0.523 124 F N 0.357 120.375 119.950 0.113 0.000 2.680 124 F HA 0.200 4.740 4.527 0.022 0.000 0.290 124 F C 2.054 177.900 175.800 0.076 0.000 1.114 124 F CA -0.227 57.901 58.000 0.213 0.000 1.333 124 F CB 0.288 39.344 39.000 0.094 0.000 1.091 124 F HN -0.327 nan 8.300 nan 0.000 0.606 125 R N 1.204 121.757 120.500 0.089 0.000 2.174 125 R HA -0.257 4.096 4.340 0.022 0.000 0.253 125 R C 2.161 178.388 176.300 -0.121 0.000 1.165 125 R CA 2.275 58.371 56.100 -0.006 0.000 0.984 125 R CB -0.425 29.891 30.300 0.027 0.000 0.873 125 R HN 0.413 nan 8.270 nan 0.000 0.456 126 K N -0.538 119.716 120.400 -0.244 0.000 2.026 126 K HA -0.183 4.150 4.320 0.022 0.000 0.208 126 K C 1.546 177.887 176.600 -0.432 0.000 1.048 126 K CA 1.736 57.821 56.287 -0.337 0.000 0.929 126 K CB -0.646 31.586 32.500 -0.447 0.000 0.713 126 K HN 0.143 nan 8.250 nan 0.000 0.439 127 Y N 2.807 122.801 120.300 -0.510 0.000 2.446 127 Y HA -0.147 4.416 4.550 0.022 0.000 0.287 127 Y C 2.164 177.878 175.900 -0.309 0.000 1.159 127 Y CA 1.481 59.198 58.100 -0.638 0.000 1.297 127 Y CB -0.842 36.939 38.460 -1.131 0.000 0.974 127 Y HN 0.379 nan 8.280 nan 0.000 0.557 128 T N -2.491 112.013 114.554 -0.083 0.000 3.188 128 T HA 0.490 4.853 4.350 0.022 0.000 0.250 128 T C 0.779 175.720 174.700 0.401 0.000 1.077 128 T CA 0.019 62.237 62.100 0.197 0.000 0.967 128 T CB -0.590 68.391 68.868 0.189 0.000 1.006 128 T HN 0.242 nan 8.240 nan 0.000 0.552 129 A N 1.786 124.723 122.820 0.195 0.000 2.511 129 A HA 0.559 4.892 4.320 0.022 0.000 0.242 129 A C -0.017 177.722 177.584 0.260 0.000 1.069 129 A CA -0.457 51.647 52.037 0.112 0.000 0.763 129 A CB -0.462 18.569 19.000 0.051 0.000 1.001 129 A HN 0.744 nan 8.150 nan 0.000 0.498 130 F N -0.664 119.371 119.950 0.142 0.000 2.754 130 F HA 0.880 5.420 4.527 0.022 0.000 0.320 130 F C -0.320 175.557 175.800 0.129 0.000 1.156 130 F CA -0.849 57.224 58.000 0.121 0.000 0.950 130 F CB 1.298 40.361 39.000 0.105 0.000 1.388 130 F HN 0.401 nan 8.300 nan 0.000 0.485 131 T N 2.192 116.977 114.554 0.386 0.000 2.933 131 T HA 0.547 4.910 4.350 0.022 0.000 0.305 131 T C -1.286 173.590 174.700 0.293 0.000 1.092 131 T CA -0.459 61.791 62.100 0.251 0.000 1.008 131 T CB 1.975 70.921 68.868 0.130 0.000 1.102 131 T HN 0.550 nan 8.240 nan 0.000 0.469 132 I N 2.990 123.716 120.570 0.261 0.000 2.347 132 I HA 0.321 4.504 4.170 0.022 0.000 0.283 132 I C -2.486 173.703 176.117 0.121 0.000 1.058 132 I CA -3.218 58.201 61.300 0.198 0.000 1.202 132 I CB 0.168 38.304 38.000 0.226 0.000 1.386 132 I HN 0.276 nan 8.210 nan 0.000 0.475 133 P HA -0.053 nan 4.420 nan 0.000 0.263 133 P C 0.010 177.334 177.300 0.041 0.000 1.168 133 P CA 0.476 63.611 63.100 0.059 0.000 0.759 133 P CB 0.346 32.077 31.700 0.053 0.000 0.782 134 S N 2.760 118.477 115.700 0.029 0.000 2.513 134 S HA 0.274 4.757 4.470 0.022 0.000 0.276 134 S C 1.295 175.902 174.600 0.011 0.000 1.254 134 S CA -0.714 57.498 58.200 0.019 0.000 1.053 134 S CB 0.231 63.439 63.200 0.013 0.000 0.958 134 S HN 0.277 nan 8.310 nan 0.000 0.491 135 I N 1.687 122.261 120.570 0.007 0.000 2.044 135 I HA -0.225 3.958 4.170 0.022 0.000 0.234 135 I C 1.768 177.886 176.117 0.002 0.000 1.031 135 I CA 1.249 62.550 61.300 0.001 0.000 1.305 135 I CB -0.509 37.491 38.000 -0.001 0.000 1.026 135 I HN 0.794 nan 8.210 nan 0.000 0.392 136 N N 2.508 121.209 118.700 0.002 0.000 2.293 136 N HA -0.154 4.599 4.740 0.022 0.000 0.253 136 N C 0.646 176.157 175.510 0.002 0.000 1.248 136 N CA 0.378 53.429 53.050 0.001 0.000 0.845 136 N CB 0.471 38.959 38.487 0.001 0.000 1.073 136 N HN 0.217 nan 8.380 nan 0.000 0.464 137 N N 1.686 120.387 118.700 0.001 0.000 2.089 137 N HA -0.215 4.538 4.740 0.022 0.000 0.198 137 N C -0.133 175.377 175.510 -0.000 0.000 1.017 137 N CA 1.434 54.485 53.050 0.001 0.000 0.880 137 N CB 0.011 38.498 38.487 -0.000 0.000 1.042 137 N HN 0.659 nan 8.380 nan 0.000 0.446 138 E N 0.898 121.097 120.200 -0.002 0.000 2.346 138 E HA 0.223 4.586 4.350 0.022 0.000 0.239 138 E C -0.555 176.043 176.600 -0.004 0.000 0.943 138 E CA -0.155 56.243 56.400 -0.004 0.000 0.751 138 E CB 0.530 30.227 29.700 -0.005 0.000 1.241 138 E HN 0.334 nan 8.360 nan 0.000 0.423 139 T N -0.133 114.419 114.554 -0.004 0.000 2.606 139 T HA 0.492 4.856 4.350 0.022 0.000 0.289 139 T C -1.802 172.894 174.700 -0.008 0.000 1.113 139 T CA -0.708 61.389 62.100 -0.005 0.000 1.106 139 T CB 0.642 69.509 68.868 -0.001 0.000 1.611 139 T HN 0.035 nan 8.240 nan 0.000 0.471 140 P HA 0.197 nan 4.420 nan 0.000 0.198 140 P C 1.015 178.310 177.300 -0.009 0.000 1.043 140 P CA 1.727 64.818 63.100 -0.015 0.000 0.892 140 P CB -1.038 30.652 31.700 -0.017 0.000 0.701 141 G N 1.214 110.018 108.800 0.006 0.000 2.638 141 G HA2 -0.125 3.848 3.960 0.022 0.000 0.269 141 G HA3 -0.125 3.848 3.960 0.022 0.000 0.269 141 G C 0.197 175.103 174.900 0.010 0.000 1.141 141 G CA -0.015 45.099 45.100 0.024 0.000 1.081 141 G HN 0.639 nan 8.290 nan 0.000 0.527 142 I N -1.586 118.990 120.570 0.009 0.000 2.752 142 I HA 0.520 4.703 4.170 0.022 0.000 0.287 142 I C 0.601 176.672 176.117 -0.078 0.000 1.188 142 I CA -0.231 61.022 61.300 -0.079 0.000 1.427 142 I CB 0.457 38.372 38.000 -0.141 0.000 1.365 142 I HN 0.214 nan 8.210 nan 0.000 0.585 143 R N 4.780 125.137 120.500 -0.239 0.000 2.393 143 R HA 0.605 4.959 4.340 0.022 0.000 0.310 143 R C -1.408 174.603 176.300 -0.481 0.000 0.968 143 R CA -0.503 55.449 56.100 -0.247 0.000 0.867 143 R CB 1.592 31.785 30.300 -0.179 0.000 1.124 143 R HN 0.574 nan 8.270 nan 0.000 0.450 144 Y N 0.276 120.184 120.300 -0.653 0.000 2.693 144 Y HA 0.364 4.927 4.550 0.022 0.000 0.331 144 Y C -0.115 175.276 175.900 -0.848 0.000 1.092 144 Y CA -0.958 56.718 58.100 -0.706 0.000 1.131 144 Y CB 1.807 39.816 38.460 -0.752 0.000 1.318 144 Y HN 0.455 nan 8.280 nan 0.000 0.510 145 Q N -0.623 118.998 119.800 -0.299 0.000 2.391 145 Q HA 0.462 4.815 4.340 0.022 0.000 0.279 145 Q C -2.162 173.854 176.000 0.026 0.000 1.028 145 Q CA -1.058 54.679 55.803 -0.110 0.000 0.836 145 Q CB 1.736 30.436 28.738 -0.063 0.000 1.414 145 Q HN 0.614 nan 8.270 nan 0.000 0.397 146 Y N 1.622 122.023 120.300 0.169 0.000 2.480 146 Y HA 0.113 4.676 4.550 0.022 0.000 0.338 146 Y C 1.035 176.965 175.900 0.049 0.000 1.220 146 Y CA 0.650 58.830 58.100 0.134 0.000 1.430 146 Y CB 0.722 39.228 38.460 0.075 0.000 1.311 146 Y HN 0.748 nan 8.280 nan 0.000 0.575 147 N N 0.504 119.342 118.700 0.230 0.000 2.397 147 N HA 0.044 4.797 4.740 0.022 0.000 0.190 147 N C 0.097 175.688 175.510 0.135 0.000 1.099 147 N CA 0.616 53.753 53.050 0.146 0.000 0.876 147 N CB 0.542 39.103 38.487 0.123 0.000 1.143 147 N HN 0.432 nan 8.380 nan 0.000 0.468 148 V N -1.393 118.623 119.914 0.170 0.000 3.485 148 V HA 0.524 4.657 4.120 0.022 0.000 0.293 148 V C 0.326 176.403 176.094 -0.028 0.000 1.253 148 V CA -0.917 61.436 62.300 0.089 0.000 0.991 148 V CB 0.400 32.295 31.823 0.120 0.000 1.252 148 V HN -0.162 nan 8.190 nan 0.000 0.473 149 L N 1.819 122.987 121.223 -0.092 0.000 2.319 149 L HA 0.445 4.798 4.340 0.022 0.000 0.280 149 L C -2.410 174.248 176.870 -0.353 0.000 1.099 149 L CA -1.337 53.418 54.840 -0.142 0.000 0.828 149 L CB 1.045 43.059 42.059 -0.074 0.000 1.150 149 L HN 0.481 nan 8.230 nan 0.000 0.442 150 P HA 0.164 nan 4.420 nan 0.000 0.293 150 P C -1.367 175.757 177.300 -0.293 0.000 1.313 150 P CA -0.763 61.864 63.100 -0.789 0.000 0.787 150 P CB 0.989 31.927 31.700 -1.270 0.000 0.910 151 Q N 2.261 121.905 119.800 -0.260 0.000 2.286 151 Q HA 0.387 4.740 4.340 0.022 0.000 0.290 151 Q C 1.425 177.472 176.000 0.078 0.000 1.049 151 Q CA 0.704 56.448 55.803 -0.098 0.000 0.923 151 Q CB -0.622 28.075 28.738 -0.068 0.000 1.183 151 Q HN 0.789 nan 8.270 nan 0.000 0.383 152 G N 0.401 109.255 108.800 0.089 0.000 2.176 152 G HA2 -0.261 3.712 3.960 0.022 0.000 0.232 152 G HA3 -0.261 3.712 3.960 0.022 0.000 0.232 152 G C -0.649 174.418 174.900 0.280 0.000 0.986 152 G CA -0.242 44.979 45.100 0.201 0.000 0.643 152 G HN 0.652 nan 8.290 nan 0.000 0.522 153 W N 2.029 123.259 121.300 -0.116 0.000 2.376 153 W HA 0.669 5.343 4.660 0.022 0.000 0.322 153 W C 1.276 177.713 176.519 -0.136 0.000 1.160 153 W CA -0.602 56.582 57.345 -0.268 0.000 1.218 153 W CB 1.033 30.130 29.460 -0.607 0.000 1.205 153 W HN 0.100 nan 8.180 nan 0.000 0.559 154 K N 2.615 122.483 120.400 -0.886 0.000 2.015 154 K HA -0.212 4.122 4.320 0.022 0.000 0.220 154 K C 1.715 177.636 176.600 -1.132 0.000 1.055 154 K CA 2.410 58.207 56.287 -0.817 0.000 0.951 154 K CB -0.862 31.325 32.500 -0.521 0.000 0.725 154 K HN 0.745 nan 8.250 nan 0.000 0.449 155 G N -0.619 106.840 108.800 -2.235 0.000 3.026 155 G HA2 -0.047 3.926 3.960 0.022 0.000 0.208 155 G HA3 -0.047 3.926 3.960 0.022 0.000 0.208 155 G C 1.098 175.244 174.900 -1.258 0.000 1.169 155 G CA 0.260 43.975 45.100 -2.308 0.000 0.788 155 G HN 0.276 nan 8.290 nan 0.000 0.533 156 S N 1.568 116.844 115.700 -0.707 0.000 2.356 156 S HA -0.067 4.416 4.470 0.022 0.000 0.223 156 S C 0.106 174.467 174.600 -0.398 0.000 1.032 156 S CA 1.281 59.332 58.200 -0.249 0.000 1.005 156 S CB -0.570 62.704 63.200 0.122 0.000 0.867 156 S HN 0.297 nan 8.310 nan 0.000 0.449 157 P HA -0.083 nan 4.420 nan 0.000 0.213 157 P C 1.600 178.776 177.300 -0.208 0.000 1.170 157 P CA 1.597 64.606 63.100 -0.152 0.000 0.898 157 P CB -0.190 31.466 31.700 -0.073 0.000 0.787 158 A N -0.630 122.015 122.820 -0.292 0.000 1.859 158 A HA -0.249 4.084 4.320 0.022 0.000 0.217 158 A C 2.278 179.709 177.584 -0.255 0.000 1.198 158 A CA 2.113 53.995 52.037 -0.258 0.000 0.629 158 A CB -1.833 17.001 19.000 -0.277 0.000 0.830 158 A HN 0.097 nan 8.150 nan 0.000 0.446 159 I N -1.792 118.586 120.570 -0.321 0.000 2.127 159 I HA -0.268 3.915 4.170 0.022 0.000 0.241 159 I C 2.395 178.381 176.117 -0.218 0.000 1.075 159 I CA 2.001 63.163 61.300 -0.231 0.000 1.334 159 I CB -0.463 37.414 38.000 -0.205 0.000 1.040 159 I HN 0.541 nan 8.210 nan 0.000 0.405 160 F N 1.426 121.151 119.950 -0.374 0.000 2.043 160 F HA -0.379 4.161 4.527 0.022 0.000 0.297 160 F C 2.775 178.415 175.800 -0.266 0.000 1.121 160 F CA 2.250 60.017 58.000 -0.389 0.000 1.199 160 F CB -0.449 38.127 39.000 -0.708 0.000 0.968 160 F HN 0.053 nan 8.300 nan 0.000 0.478 161 Q N 0.126 119.472 119.800 -0.757 0.000 2.045 161 Q HA -0.283 4.071 4.340 0.022 0.000 0.206 161 Q C 2.459 178.155 176.000 -0.507 0.000 0.991 161 Q CA 2.312 57.674 55.803 -0.736 0.000 0.851 161 Q CB -0.541 27.983 28.738 -0.357 0.000 0.911 161 Q HN 0.562 nan 8.270 nan 0.000 0.418 162 S N -0.299 115.204 115.700 -0.328 0.000 2.369 162 S HA -0.216 4.267 4.470 0.022 0.000 0.225 162 S C 2.059 176.507 174.600 -0.254 0.000 1.043 162 S CA 2.032 60.101 58.200 -0.219 0.000 1.074 162 S CB -0.461 62.653 63.200 -0.144 0.000 0.962 162 S HN 0.542 nan 8.310 nan 0.000 0.433 163 S N 1.402 116.932 115.700 -0.283 0.000 2.359 163 S HA -0.208 4.275 4.470 0.022 0.000 0.223 163 S C 1.862 176.258 174.600 -0.340 0.000 1.039 163 S CA 1.898 59.936 58.200 -0.269 0.000 1.042 163 S CB -0.658 62.414 63.200 -0.213 0.000 0.915 163 S HN 0.618 nan 8.310 nan 0.000 0.439 164 M N 2.192 121.517 119.600 -0.459 0.000 2.089 164 M HA -0.153 4.340 4.480 0.022 0.000 0.257 164 M C 1.943 178.062 176.300 -0.301 0.000 1.071 164 M CA 1.909 56.952 55.300 -0.427 0.000 1.096 164 M CB -1.571 30.652 32.600 -0.628 0.000 1.330 164 M HN 0.282 nan 8.290 nan 0.000 0.403 165 T N 0.369 114.759 114.554 -0.274 0.000 2.759 165 T HA -0.174 4.189 4.350 0.022 0.000 0.269 165 T C 1.773 176.380 174.700 -0.155 0.000 1.042 165 T CA 1.851 63.844 62.100 -0.178 0.000 1.140 165 T CB -0.274 68.509 68.868 -0.142 0.000 0.864 165 T HN 0.490 nan 8.240 nan 0.000 0.455 166 K N 0.641 120.925 120.400 -0.194 0.000 2.025 166 K HA 0.084 4.417 4.320 0.022 0.000 0.207 166 K C 2.281 178.745 176.600 -0.227 0.000 1.049 166 K CA 1.050 57.227 56.287 -0.185 0.000 0.933 166 K CB -0.301 32.074 32.500 -0.209 0.000 0.714 166 K HN 0.301 nan 8.250 nan 0.000 0.438 167 I N 0.933 121.287 120.570 -0.361 0.000 2.127 167 I HA -0.297 3.886 4.170 0.022 0.000 0.241 167 I C 2.028 178.104 176.117 -0.069 0.000 1.075 167 I CA 1.028 62.069 61.300 -0.433 0.000 1.334 167 I CB -0.326 37.331 38.000 -0.571 0.000 1.040 167 I HN 0.089 nan 8.210 nan 0.000 0.405 168 L N 0.611 121.777 121.223 -0.094 0.000 2.079 168 L HA -0.216 4.137 4.340 0.022 0.000 0.210 168 L C 2.375 179.251 176.870 0.010 0.000 1.081 168 L CA 1.592 56.403 54.840 -0.049 0.000 0.752 168 L CB -1.235 40.775 42.059 -0.082 0.000 0.896 168 L HN 0.210 nan 8.230 nan 0.000 0.433 169 E N -0.173 120.024 120.200 -0.004 0.000 2.119 169 E HA -0.246 4.117 4.350 0.022 0.000 0.221 169 E C -0.401 176.232 176.600 0.055 0.000 1.062 169 E CA 2.328 58.739 56.400 0.019 0.000 0.894 169 E CB -1.423 28.279 29.700 0.003 0.000 0.785 169 E HN 0.274 nan 8.360 nan 0.000 0.472 170 P HA -0.164 nan 4.420 nan 0.000 0.208 170 P C 1.355 178.689 177.300 0.055 0.000 1.180 170 P CA 1.624 64.791 63.100 0.111 0.000 0.935 170 P CB -0.378 31.473 31.700 0.251 0.000 0.785 171 F N 0.420 120.263 119.950 -0.179 0.000 2.039 171 F HA -0.359 4.181 4.527 0.022 0.000 0.296 171 F C 2.490 178.221 175.800 -0.115 0.000 1.119 171 F CA 1.968 59.823 58.000 -0.242 0.000 1.211 171 F CB -0.601 38.135 39.000 -0.440 0.000 0.956 171 F HN -0.249 nan 8.300 nan 0.000 0.496 172 R N 0.173 120.807 120.500 0.223 0.000 2.133 172 R HA -0.301 4.052 4.340 0.022 0.000 0.245 172 R C 2.377 178.693 176.300 0.025 0.000 1.137 172 R CA 2.293 58.473 56.100 0.135 0.000 0.947 172 R CB -0.652 29.701 30.300 0.089 0.000 0.865 172 R HN 0.358 nan 8.270 nan 0.000 0.437 173 K N 1.054 121.460 120.400 0.010 0.000 2.034 173 K HA -0.280 4.053 4.320 0.022 0.000 0.214 173 K C 1.888 178.458 176.600 -0.049 0.000 1.051 173 K CA 2.368 58.648 56.287 -0.011 0.000 0.931 173 K CB -0.070 32.431 32.500 0.001 0.000 0.715 173 K HN 0.299 nan 8.250 nan 0.000 0.446 174 Q N -0.368 119.369 119.800 -0.105 0.000 2.365 174 Q HA 0.091 4.445 4.340 0.022 0.000 0.203 174 Q C -0.383 175.502 176.000 -0.191 0.000 0.929 174 Q CA 0.405 56.124 55.803 -0.140 0.000 0.948 174 Q CB 0.421 29.063 28.738 -0.159 0.000 1.043 174 Q HN 0.161 nan 8.270 nan 0.000 0.505 175 N N 1.151 119.745 118.700 -0.177 0.000 2.646 175 N HA 0.123 4.876 4.740 0.022 0.000 0.303 175 N C -2.278 173.216 175.510 -0.026 0.000 1.921 175 N CA -0.888 52.076 53.050 -0.144 0.000 0.872 175 N CB 1.315 39.640 38.487 -0.270 0.000 1.327 175 N HN 0.186 nan 8.380 nan 0.000 0.492 176 P HA -0.179 nan 4.420 nan 0.000 0.220 176 P C 0.674 177.985 177.300 0.020 0.000 1.144 176 P CA 1.319 64.423 63.100 0.007 0.000 0.800 176 P CB 0.302 32.001 31.700 -0.002 0.000 0.772 177 D N -0.557 119.853 120.400 0.017 0.000 2.183 177 D HA -0.066 4.588 4.640 0.022 0.000 0.203 177 D C 0.984 177.318 176.300 0.055 0.000 0.969 177 D CA 0.444 54.462 54.000 0.030 0.000 0.842 177 D CB -0.259 40.556 40.800 0.025 0.000 0.957 177 D HN 0.136 nan 8.370 nan 0.000 0.484 178 I N 1.790 122.405 120.570 0.074 0.000 2.581 178 I HA 0.114 4.297 4.170 0.022 0.000 0.288 178 I C 0.226 176.400 176.117 0.095 0.000 1.047 178 I CA -0.832 60.536 61.300 0.113 0.000 1.374 178 I CB 1.519 39.633 38.000 0.189 0.000 1.423 178 I HN -0.201 nan 8.210 nan 0.000 0.549 179 V N 7.137 127.103 119.914 0.086 0.000 2.443 179 V HA 0.469 4.602 4.120 0.022 0.000 0.293 179 V C -0.008 176.130 176.094 0.073 0.000 1.021 179 V CA -0.482 61.856 62.300 0.063 0.000 0.848 179 V CB 1.768 33.608 31.823 0.029 0.000 0.998 179 V HN 0.439 nan 8.190 nan 0.000 0.424 180 I N 4.795 125.413 120.570 0.080 0.000 2.441 180 I HA 0.495 4.678 4.170 0.022 0.000 0.295 180 I C -1.054 175.154 176.117 0.151 0.000 0.994 180 I CA -0.779 60.574 61.300 0.088 0.000 1.144 180 I CB 1.872 39.891 38.000 0.031 0.000 1.314 180 I HN 0.651 nan 8.210 nan 0.000 0.445 181 Y N 5.278 125.593 120.300 0.025 0.000 2.331 181 Y HA 0.404 4.967 4.550 0.022 0.000 0.334 181 Y C -0.575 175.393 175.900 0.114 0.000 0.960 181 Y CA -0.756 57.356 58.100 0.021 0.000 1.130 181 Y CB 1.255 39.661 38.460 -0.090 0.000 1.164 181 Y HN 0.524 nan 8.280 nan 0.000 0.458 182 Q N 5.639 125.245 119.800 -0.322 0.000 2.279 182 Q HA 0.185 4.538 4.340 0.022 0.000 0.256 182 Q C -1.797 173.912 176.000 -0.486 0.000 0.937 182 Q CA -0.305 55.327 55.803 -0.285 0.000 0.933 182 Q CB 1.420 30.032 28.738 -0.210 0.000 1.189 182 Q HN 0.704 nan 8.270 nan 0.000 0.417 183 Y N 4.705 124.827 120.300 -0.297 0.000 2.422 183 Y HA 0.196 4.759 4.550 0.022 0.000 0.344 183 Y C 0.001 175.948 175.900 0.079 0.000 1.097 183 Y CA -0.235 57.757 58.100 -0.180 0.000 1.307 183 Y CB 0.204 38.571 38.460 -0.154 0.000 1.102 183 Y HN 0.898 nan 8.280 nan 0.000 0.520 184 M N 0.689 120.154 119.600 -0.225 0.000 7.319 184 M HA -0.368 4.125 4.480 0.022 0.000 0.285 184 M C -0.559 175.894 176.300 0.255 0.000 0.480 184 M CA 2.284 57.575 55.300 -0.013 0.000 1.311 184 M CB -0.843 31.682 32.600 -0.126 0.000 0.421 184 M HN 0.520 nan 8.290 nan 0.000 0.458 185 D N 1.788 122.305 120.400 0.195 0.000 3.008 185 D HA 0.347 5.000 4.640 0.022 0.000 0.312 185 D C -1.082 175.318 176.300 0.167 0.000 1.361 185 D CA 0.185 54.289 54.000 0.174 0.000 0.858 185 D CB 0.256 41.086 40.800 0.050 0.000 1.098 185 D HN 0.309 nan 8.370 nan 0.000 0.482 186 D N 0.875 121.405 120.400 0.216 0.000 2.947 186 D HA 0.322 4.975 4.640 0.022 0.000 0.224 186 D C -0.422 175.952 176.300 0.124 0.000 1.230 186 D CA -0.371 53.707 54.000 0.130 0.000 0.871 186 D CB 2.760 43.687 40.800 0.212 0.000 1.671 186 D HN -0.011 nan 8.370 nan 0.000 0.507 187 L N 2.563 123.763 121.223 -0.037 0.000 2.319 187 L HA 0.357 4.711 4.340 0.022 0.000 0.281 187 L C -1.112 175.700 176.870 -0.098 0.000 1.005 187 L CA -0.811 54.038 54.840 0.015 0.000 0.828 187 L CB 1.004 43.054 42.059 -0.015 0.000 1.227 187 L HN 0.265 nan 8.230 nan 0.000 0.415 188 Y N 3.186 123.458 120.300 -0.048 0.000 2.367 188 Y HA 0.420 4.983 4.550 0.022 0.000 0.342 188 Y C 0.112 175.986 175.900 -0.043 0.000 0.979 188 Y CA -0.707 57.334 58.100 -0.099 0.000 1.161 188 Y CB 1.498 39.867 38.460 -0.153 0.000 1.155 188 Y HN 0.131 nan 8.280 nan 0.000 0.503 189 V N 3.134 123.094 119.914 0.078 0.000 2.448 189 V HA 0.854 4.987 4.120 0.022 0.000 0.295 189 V C 0.235 176.430 176.094 0.168 0.000 1.025 189 V CA -0.792 61.566 62.300 0.096 0.000 0.859 189 V CB 1.654 33.502 31.823 0.043 0.000 0.988 189 V HN 0.903 nan 8.190 nan 0.000 0.431 190 G N 2.474 111.361 108.800 0.145 0.000 2.524 190 G HA2 0.780 4.753 3.960 0.022 0.000 0.310 190 G HA3 0.780 4.753 3.960 0.022 0.000 0.310 190 G C -0.759 174.239 174.900 0.163 0.000 1.279 190 G CA -0.256 44.932 45.100 0.146 0.000 0.974 190 G HN 1.029 nan 8.290 nan 0.000 0.484 191 S N -0.241 115.563 115.700 0.174 0.000 2.565 191 S HA 0.453 4.937 4.470 0.022 0.000 0.269 191 S C -1.016 173.634 174.600 0.083 0.000 1.153 191 S CA -0.757 57.540 58.200 0.162 0.000 0.835 191 S CB 2.303 65.677 63.200 0.290 0.000 1.122 191 S HN 0.291 nan 8.310 nan 0.000 0.462 192 D N 1.205 121.643 120.400 0.063 0.000 2.358 192 D HA 0.296 4.950 4.640 0.022 0.000 0.224 192 D C 0.304 176.633 176.300 0.048 0.000 1.123 192 D CA 0.048 54.067 54.000 0.033 0.000 0.833 192 D CB -0.053 40.759 40.800 0.020 0.000 0.946 192 D HN 0.465 nan 8.370 nan 0.000 0.505 193 L N 0.992 122.272 121.223 0.095 0.000 2.467 193 L HA 0.076 4.429 4.340 0.022 0.000 0.270 193 L C 0.680 177.600 176.870 0.083 0.000 1.205 193 L CA -0.281 54.622 54.840 0.104 0.000 0.828 193 L CB 0.426 42.584 42.059 0.165 0.000 1.101 193 L HN -0.156 nan 8.230 nan 0.000 0.479 194 E N 2.361 122.602 120.200 0.068 0.000 2.376 194 E HA -0.002 4.361 4.350 0.022 0.000 0.266 194 E C 1.276 177.920 176.600 0.073 0.000 1.009 194 E CA -0.391 56.039 56.400 0.050 0.000 0.902 194 E CB 0.431 30.155 29.700 0.039 0.000 0.972 194 E HN 0.410 nan 8.360 nan 0.000 0.439 195 I N 1.327 121.926 120.570 0.048 0.000 2.972 195 I HA -0.403 3.780 4.170 0.022 0.000 0.209 195 I C 1.706 177.887 176.117 0.107 0.000 0.859 195 I CA 2.648 63.983 61.300 0.058 0.000 1.161 195 I CB -2.139 35.880 38.000 0.032 0.000 0.895 195 I HN 0.659 nan 8.210 nan 0.000 0.355 196 G N -0.105 108.741 108.800 0.077 0.000 2.421 196 G HA2 -0.314 3.659 3.960 0.022 0.000 0.216 196 G HA3 -0.314 3.659 3.960 0.022 0.000 0.216 196 G C 1.534 176.485 174.900 0.085 0.000 1.171 196 G CA 1.193 46.337 45.100 0.074 0.000 0.775 196 G HN 0.602 nan 8.290 nan 0.000 0.543 197 Q N 0.160 120.010 119.800 0.083 0.000 2.061 197 Q HA -0.151 4.202 4.340 0.022 0.000 0.204 197 Q C 2.086 178.147 176.000 0.103 0.000 0.984 197 Q CA 2.231 58.080 55.803 0.077 0.000 0.846 197 Q CB -0.729 28.050 28.738 0.067 0.000 0.902 197 Q HN 0.728 nan 8.270 nan 0.000 0.421 198 H N 0.032 119.128 119.070 0.044 0.000 2.280 198 H HA -0.114 4.455 4.556 0.022 0.000 0.294 198 H C 1.897 177.262 175.328 0.062 0.000 1.064 198 H CA 2.541 58.623 56.048 0.055 0.000 1.208 198 H CB -0.305 29.487 29.762 0.050 0.000 1.365 198 H HN 0.228 nan 8.280 nan 0.000 0.511 199 R N -0.460 120.139 120.500 0.165 0.000 2.316 199 R HA -0.194 4.160 4.340 0.022 0.000 0.257 199 R C 1.619 177.932 176.300 0.022 0.000 1.198 199 R CA 1.834 57.985 56.100 0.086 0.000 1.026 199 R CB -0.360 30.009 30.300 0.115 0.000 0.872 199 R HN 0.489 nan 8.270 nan 0.000 0.482 200 T N 0.375 114.944 114.554 0.024 0.000 2.735 200 T HA -0.012 4.351 4.350 0.022 0.000 0.256 200 T C 1.583 176.303 174.700 0.033 0.000 1.042 200 T CA 0.756 62.874 62.100 0.031 0.000 1.147 200 T CB 0.027 68.917 68.868 0.038 0.000 0.865 200 T HN 0.163 nan 8.240 nan 0.000 0.421 201 K N 1.277 121.688 120.400 0.020 0.000 2.152 201 K HA 0.029 4.363 4.320 0.022 0.000 0.206 201 K C 2.148 178.804 176.600 0.093 0.000 1.048 201 K CA 0.706 57.055 56.287 0.103 0.000 0.933 201 K CB -0.524 32.038 32.500 0.103 0.000 0.721 201 K HN 0.334 nan 8.250 nan 0.000 0.447 202 I N 1.584 122.115 120.570 -0.065 0.000 2.335 202 I HA -0.221 3.963 4.170 0.022 0.000 0.251 202 I C 1.894 178.004 176.117 -0.012 0.000 1.129 202 I CA 1.331 62.578 61.300 -0.088 0.000 1.402 202 I CB -0.682 37.254 38.000 -0.107 0.000 1.069 202 I HN 0.178 nan 8.210 nan 0.000 0.424 203 E N 0.676 120.893 120.200 0.029 0.000 2.158 203 E HA -0.118 4.246 4.350 0.022 0.000 0.191 203 E C 2.007 178.665 176.600 0.097 0.000 0.982 203 E CA 0.547 56.980 56.400 0.054 0.000 0.823 203 E CB 0.007 29.739 29.700 0.053 0.000 0.766 203 E HN 0.585 nan 8.360 nan 0.000 0.468 204 E N 0.777 121.068 120.200 0.152 0.000 2.047 204 E HA -0.161 4.202 4.350 0.022 0.000 0.191 204 E C 2.144 178.925 176.600 0.301 0.000 0.987 204 E CA 0.521 57.078 56.400 0.261 0.000 0.799 204 E CB -0.147 29.763 29.700 0.350 0.000 0.752 204 E HN 0.029 nan 8.360 nan 0.000 0.449 205 L N 1.774 123.077 121.223 0.134 0.000 1.944 205 L HA -0.231 4.122 4.340 0.022 0.000 0.218 205 L C 2.281 179.136 176.870 -0.025 0.000 1.075 205 L CA 1.853 56.530 54.840 -0.272 0.000 0.767 205 L CB -0.465 41.261 42.059 -0.556 0.000 0.890 205 L HN -0.040 nan 8.230 nan 0.000 0.434 206 R N -1.040 119.455 120.500 -0.008 0.000 2.159 206 R HA -0.262 4.091 4.340 0.022 0.000 0.252 206 R C 2.261 178.614 176.300 0.088 0.000 1.144 206 R CA 2.007 58.130 56.100 0.038 0.000 0.961 206 R CB -0.517 29.804 30.300 0.035 0.000 0.877 206 R HN 0.557 nan 8.270 nan 0.000 0.444 207 Q N -0.508 119.359 119.800 0.111 0.000 2.016 207 Q HA -0.192 4.161 4.340 0.022 0.000 0.200 207 Q C 2.035 178.132 176.000 0.161 0.000 0.978 207 Q CA 1.694 57.568 55.803 0.118 0.000 0.833 207 Q CB -0.629 28.178 28.738 0.116 0.000 0.895 207 Q HN 0.555 nan 8.270 nan 0.000 0.427 208 H N 0.052 119.202 119.070 0.135 0.000 2.431 208 H HA -0.164 4.405 4.556 0.022 0.000 0.297 208 H C 1.651 177.143 175.328 0.274 0.000 1.115 208 H CA 1.419 57.593 56.048 0.209 0.000 1.277 208 H CB 0.168 30.085 29.762 0.259 0.000 1.372 208 H HN 0.051 nan 8.280 nan 0.000 0.516 209 L N -0.571 120.836 121.223 0.306 0.000 2.095 209 L HA -0.065 4.289 4.340 0.022 0.000 0.204 209 L C 2.295 179.315 176.870 0.251 0.000 1.080 209 L CA 0.948 55.953 54.840 0.275 0.000 0.759 209 L CB -0.967 41.185 42.059 0.155 0.000 0.914 209 L HN 0.332 nan 8.230 nan 0.000 0.439 210 L N -0.359 120.958 121.223 0.157 0.000 2.187 210 L HA -0.166 4.187 4.340 0.022 0.000 0.213 210 L C 2.641 179.547 176.870 0.060 0.000 1.100 210 L CA 1.458 56.360 54.840 0.103 0.000 0.765 210 L CB -0.523 41.576 42.059 0.066 0.000 0.904 210 L HN 0.208 nan 8.230 nan 0.000 0.437 211 R N -1.482 119.023 120.500 0.008 0.000 2.139 211 R HA -0.201 4.152 4.340 0.022 0.000 0.243 211 R C 0.526 176.618 176.300 -0.346 0.000 1.145 211 R CA 1.860 57.813 56.100 -0.245 0.000 0.976 211 R CB -0.451 29.567 30.300 -0.469 0.000 0.866 211 R HN 0.450 nan 8.270 nan 0.000 0.449 212 W N -0.219 121.068 121.300 -0.021 0.000 2.616 212 W HA 0.391 5.065 4.660 0.022 0.000 0.419 212 W C 0.923 177.466 176.519 0.041 0.000 0.835 212 W CA 0.013 57.363 57.345 0.009 0.000 2.483 212 W CB 0.112 29.580 29.460 0.014 0.000 1.289 212 W HN 0.199 nan 8.180 nan 0.000 0.755 213 G N 0.578 109.487 108.800 0.182 0.000 2.189 213 G HA2 -0.348 3.625 3.960 0.022 0.000 0.267 213 G HA3 -0.348 3.625 3.960 0.022 0.000 0.267 213 G C 0.221 175.216 174.900 0.158 0.000 0.975 213 G CA -0.028 45.160 45.100 0.146 0.000 0.644 213 G HN 0.272 nan 8.290 nan 0.000 0.537 214 L N 2.276 123.618 121.223 0.199 0.000 2.456 214 L HA 0.298 4.652 4.340 0.022 0.000 0.277 214 L C 0.539 177.486 176.870 0.128 0.000 1.124 214 L CA 0.040 54.985 54.840 0.175 0.000 0.880 214 L CB 0.557 42.737 42.059 0.201 0.000 1.192 214 L HN 0.085 nan 8.230 nan 0.000 0.463 215 T N 1.627 116.241 114.554 0.101 0.000 2.845 215 T HA 0.440 4.804 4.350 0.022 0.000 0.288 215 T C 0.374 175.111 174.700 0.061 0.000 0.980 215 T CA -0.584 61.559 62.100 0.071 0.000 1.071 215 T CB 1.342 70.241 68.868 0.051 0.000 0.941 215 T HN 0.634 nan 8.240 nan 0.000 0.487 216 T N 1.269 115.854 114.554 0.052 0.000 2.942 216 T HA 0.684 5.047 4.350 0.022 0.000 0.289 216 T C -2.772 171.950 174.700 0.037 0.000 1.044 216 T CA -2.097 60.028 62.100 0.042 0.000 1.023 216 T CB 1.308 70.197 68.868 0.035 0.000 1.123 216 T HN 0.308 nan 8.240 nan 0.000 0.512 217 P HA 0.230 nan 4.420 nan 0.000 0.274 217 P C -0.873 176.462 177.300 0.059 0.000 1.231 217 P CA -0.281 62.846 63.100 0.045 0.000 0.790 217 P CB 0.684 32.413 31.700 0.049 0.000 0.951 218 D N 1.628 122.076 120.400 0.080 0.000 2.308 218 D HA 0.013 4.666 4.640 0.022 0.000 0.251 218 D C 1.232 177.597 176.300 0.109 0.000 1.127 218 D CA -0.292 53.765 54.000 0.095 0.000 0.876 218 D CB 1.309 42.175 40.800 0.110 0.000 1.176 218 D HN 0.183 nan 8.370 nan 0.000 0.446 219 K N 3.469 123.914 120.400 0.075 0.000 2.081 219 K HA -0.264 4.069 4.320 0.022 0.000 0.222 219 K C 1.542 178.158 176.600 0.027 0.000 1.055 219 K CA 1.802 58.122 56.287 0.054 0.000 0.954 219 K CB -0.012 32.514 32.500 0.045 0.000 0.732 219 K HN 0.363 nan 8.250 nan 0.000 0.458 220 K N -0.979 119.427 120.400 0.010 0.000 2.281 220 K HA -0.162 4.171 4.320 0.022 0.000 0.203 220 K C 0.757 177.144 176.600 -0.354 0.000 1.046 220 K CA 1.598 57.800 56.287 -0.140 0.000 0.938 220 K CB -0.185 32.231 32.500 -0.139 0.000 0.737 220 K HN 0.498 nan 8.250 nan 0.000 0.458 221 H N -1.036 118.048 119.070 0.023 0.000 2.767 221 H HA 0.186 4.755 4.556 0.022 0.000 0.260 221 H C 0.426 175.771 175.328 0.028 0.000 1.172 221 H CA -0.351 55.710 56.048 0.023 0.000 1.048 221 H CB 0.597 30.370 29.762 0.018 0.000 1.697 221 H HN 0.090 nan 8.280 nan 0.000 0.606 222 Q N 0.921 120.779 119.800 0.098 0.000 2.591 222 Q HA 0.221 4.575 4.340 0.022 0.000 0.204 222 Q C -0.159 175.892 176.000 0.084 0.000 1.148 222 Q CA -0.010 55.844 55.803 0.086 0.000 0.981 222 Q CB 0.723 29.505 28.738 0.074 0.000 3.255 222 Q HN 0.113 nan 8.270 nan 0.000 0.512 223 K N 0.404 120.867 120.400 0.105 0.000 2.565 223 K HA 0.193 4.526 4.320 0.022 0.000 0.251 223 K C -1.850 174.875 176.600 0.209 0.000 0.956 223 K CA -0.134 56.241 56.287 0.147 0.000 0.809 223 K CB 1.544 34.163 32.500 0.199 0.000 1.267 223 K HN 0.627 nan 8.250 nan 0.000 0.438 224 E N 3.364 123.549 120.200 -0.025 0.000 2.446 224 E HA 0.549 4.912 4.350 0.022 0.000 0.276 224 E C -2.749 173.251 176.600 -1.001 0.000 0.969 224 E CA -2.273 53.926 56.400 -0.334 0.000 0.800 224 E CB 1.867 31.496 29.700 -0.118 0.000 1.341 224 E HN 0.198 nan 8.360 nan 0.000 0.460 225 P HA 0.055 nan 4.420 nan 0.000 0.267 225 P C -2.266 174.787 177.300 -0.413 0.000 1.195 225 P CA -0.586 61.956 63.100 -0.930 0.000 0.773 225 P CB -0.696 30.743 31.700 -0.434 0.000 0.837 226 P HA 0.171 nan 4.420 nan 0.000 0.268 226 P C -0.766 176.362 177.300 -0.285 0.000 1.205 226 P CA 0.403 63.284 63.100 -0.366 0.000 0.771 226 P CB 0.011 31.533 31.700 -0.297 0.000 0.858 227 F N 2.547 122.489 119.950 -0.014 0.000 2.303 227 F HA 0.275 4.815 4.527 0.022 0.000 0.368 227 F C 0.413 176.320 175.800 0.177 0.000 1.105 227 F CA -0.525 57.531 58.000 0.093 0.000 1.153 227 F CB 0.094 39.153 39.000 0.098 0.000 1.362 227 F HN 0.082 nan 8.300 nan 0.000 0.511 228 L N 3.835 125.283 121.223 0.375 0.000 2.462 228 L HA 0.049 4.402 4.340 0.022 0.000 0.283 228 L C -0.711 176.416 176.870 0.429 0.000 1.166 228 L CA 0.001 55.040 54.840 0.332 0.000 0.964 228 L CB -0.090 42.101 42.059 0.220 0.000 1.294 228 L HN 0.581 nan 8.230 nan 0.000 0.449 229 W N 5.822 127.269 121.300 0.244 0.000 2.529 229 W HA 0.386 5.059 4.660 0.021 0.000 0.321 229 W C 0.111 176.769 176.519 0.233 0.000 1.047 229 W CA -1.209 56.253 57.345 0.195 0.000 1.216 229 W CB 1.084 30.632 29.460 0.145 0.000 1.357 229 W HN 0.243 nan 8.180 nan 0.000 0.489 230 M N 6.326 125.717 119.600 -0.348 0.000 2.249 230 M HA -0.234 4.260 4.480 0.022 0.000 0.179 230 M C 1.155 177.156 176.300 -0.497 0.000 0.801 230 M CA 1.959 56.955 55.300 -0.507 0.000 0.487 230 M CB -2.254 29.810 32.600 -0.894 0.000 1.052 230 M HN 1.172 nan 8.290 nan 0.000 0.892 231 G N -0.840 107.776 108.800 -0.308 0.000 2.268 231 G HA2 -0.289 3.684 3.960 0.022 0.000 0.240 231 G HA3 -0.289 3.684 3.960 0.022 0.000 0.240 231 G C -0.345 174.571 174.900 0.027 0.000 1.010 231 G CA 0.276 45.195 45.100 -0.302 0.000 0.618 231 G HN 0.658 nan 8.290 nan 0.000 0.516 232 Y N 0.129 120.648 120.300 0.364 0.000 2.549 232 Y HA 0.786 5.348 4.550 0.021 0.000 0.339 232 Y C 0.244 176.358 175.900 0.357 0.000 1.053 232 Y CA -2.035 56.311 58.100 0.410 0.000 1.105 232 Y CB 1.138 39.891 38.460 0.488 0.000 1.258 232 Y HN 0.102 nan 8.280 nan 0.000 0.478 233 E N 2.219 122.714 120.200 0.492 0.000 2.055 233 E HA 0.411 4.774 4.350 0.022 0.000 0.274 233 E C -1.578 175.226 176.600 0.341 0.000 0.949 233 E CA -0.338 56.264 56.400 0.337 0.000 0.775 233 E CB 0.407 30.250 29.700 0.240 0.000 1.097 233 E HN 0.620 nan 8.360 nan 0.000 0.404 234 L N 4.895 126.314 121.223 0.327 0.000 2.260 234 L HA 0.377 4.730 4.340 0.022 0.000 0.289 234 L C -0.260 176.726 176.870 0.194 0.000 1.057 234 L CA -0.511 54.538 54.840 0.348 0.000 0.811 234 L CB 0.610 42.889 42.059 0.368 0.000 1.184 234 L HN 0.558 nan 8.230 nan 0.000 0.429 235 H N 3.312 122.607 119.070 0.376 0.000 2.529 235 H HA 0.249 4.818 4.556 0.022 0.000 0.348 235 H C -1.702 173.841 175.328 0.359 0.000 1.152 235 H CA -1.526 54.687 56.048 0.274 0.000 1.202 235 H CB 1.699 31.578 29.762 0.194 0.000 1.562 235 H HN 0.307 nan 8.280 nan 0.000 0.515 236 P HA -0.184 nan 4.420 nan 0.000 0.220 236 P C 0.168 177.681 177.300 0.354 0.000 1.144 236 P CA 1.401 64.649 63.100 0.245 0.000 0.800 236 P CB 0.418 32.196 31.700 0.130 0.000 0.772 237 D N -1.404 119.245 120.400 0.415 0.000 2.490 237 D HA 0.037 4.690 4.640 0.022 0.000 0.244 237 D C 0.964 177.459 176.300 0.326 0.000 0.979 237 D CA 0.917 55.127 54.000 0.349 0.000 0.924 237 D CB 0.207 41.085 40.800 0.130 0.000 1.075 237 D HN 0.277 nan 8.370 nan 0.000 0.488 238 K N -0.027 120.510 120.400 0.227 0.000 2.399 238 K HA 0.456 4.789 4.320 0.022 0.000 0.260 238 K C -0.894 175.854 176.600 0.247 0.000 1.049 238 K CA -0.923 55.374 56.287 0.017 0.000 0.890 238 K CB 2.109 34.587 32.500 -0.036 0.000 1.430 238 K HN 0.199 nan 8.250 nan 0.000 0.459 239 W N -0.377 120.932 121.300 0.015 0.000 3.372 239 W HA 0.591 5.264 4.660 0.022 0.000 0.315 239 W C -1.698 174.855 176.519 0.057 0.000 1.223 239 W CA -0.682 56.727 57.345 0.107 0.000 1.202 239 W CB 1.048 30.492 29.460 -0.026 0.000 1.367 239 W HN 0.738 nan 8.180 nan 0.000 0.531 240 T N 0.751 115.298 114.554 -0.012 0.000 2.696 240 T HA 0.645 5.008 4.350 0.022 0.000 0.291 240 T C -0.820 173.941 174.700 0.102 0.000 1.095 240 T CA -0.164 61.710 62.100 -0.376 0.000 1.026 240 T CB 1.176 69.682 68.868 -0.604 0.000 1.390 240 T HN 0.897 nan 8.240 nan 0.000 0.513 241 V N 1.429 121.368 119.914 0.043 0.000 2.743 241 V HA 0.599 4.732 4.120 0.022 0.000 0.301 241 V C 0.213 176.465 176.094 0.262 0.000 1.057 241 V CA -1.000 61.468 62.300 0.279 0.000 1.006 241 V CB 0.873 32.830 31.823 0.223 0.000 1.024 241 V HN 1.006 nan 8.190 nan 0.000 0.473 242 Q N 2.003 121.984 119.800 0.301 0.000 2.244 242 Q HA 0.284 4.637 4.340 0.022 0.000 0.278 242 Q C -2.339 173.774 176.000 0.188 0.000 1.093 242 Q CA -1.276 54.655 55.803 0.213 0.000 0.916 242 Q CB -0.796 28.044 28.738 0.170 0.000 1.159 242 Q HN 0.618 nan 8.270 nan 0.000 0.384 243 P HA -0.165 nan 4.420 nan 0.000 0.258 243 P C -0.959 176.399 177.300 0.097 0.000 1.128 243 P CA 1.014 64.188 63.100 0.123 0.000 0.760 243 P CB 0.219 31.978 31.700 0.098 0.000 0.715 244 I N 3.794 124.407 120.570 0.072 0.000 2.304 244 I HA 0.142 4.325 4.170 0.022 0.000 0.291 244 I C 0.061 176.184 176.117 0.011 0.000 1.018 244 I CA -0.798 60.529 61.300 0.046 0.000 1.260 244 I CB 1.210 39.234 38.000 0.040 0.000 1.390 244 I HN -0.014 nan 8.210 nan 0.000 0.475 245 V N 7.671 127.599 119.914 0.024 0.000 2.350 245 V HA 0.298 4.431 4.120 0.022 0.000 0.276 245 V C 0.276 176.390 176.094 0.033 0.000 1.028 245 V CA -0.577 61.735 62.300 0.021 0.000 0.860 245 V CB 1.164 33.000 31.823 0.022 0.000 0.990 245 V HN 0.492 nan 8.190 nan 0.000 0.453 246 L N 8.064 129.310 121.223 0.038 0.000 2.281 246 L HA 0.369 4.722 4.340 0.022 0.000 0.285 246 L C -1.650 175.284 176.870 0.106 0.000 1.074 246 L CA -1.518 53.372 54.840 0.083 0.000 0.817 246 L CB 1.209 43.313 42.059 0.074 0.000 1.168 246 L HN 0.458 nan 8.230 nan 0.000 0.434 247 P HA -0.044 nan 4.420 nan 0.000 0.266 247 P C -0.246 177.119 177.300 0.108 0.000 1.195 247 P CA -0.149 62.979 63.100 0.046 0.000 0.768 247 P CB 1.089 32.751 31.700 -0.062 0.000 0.838 248 E N 2.321 122.541 120.200 0.033 0.000 2.349 248 E HA 0.037 4.400 4.350 0.022 0.000 0.201 248 E C 0.056 176.657 176.600 0.000 0.000 1.087 248 E CA -0.266 56.181 56.400 0.078 0.000 1.128 248 E CB -0.452 29.274 29.700 0.044 0.000 1.188 248 E HN 0.204 nan 8.360 nan 0.000 0.445 249 K N 0.148 120.413 120.400 -0.224 0.000 2.580 249 K HA -0.135 4.198 4.320 0.022 0.000 0.278 249 K C 0.202 176.655 176.600 -0.244 0.000 0.960 249 K CA 0.689 56.671 56.287 -0.508 0.000 0.988 249 K CB 0.458 32.112 32.500 -1.411 0.000 0.887 249 K HN 0.140 nan 8.250 nan 0.000 0.509 250 D N -0.454 119.814 120.400 -0.221 0.000 2.379 250 D HA -0.036 4.617 4.640 0.022 0.000 0.218 250 D C -0.106 176.181 176.300 -0.023 0.000 1.006 250 D CA 0.565 54.541 54.000 -0.040 0.000 0.893 250 D CB 0.538 41.317 40.800 -0.035 0.000 1.019 250 D HN 0.367 nan 8.370 nan 0.000 0.503 251 S N -0.154 115.443 115.700 -0.173 0.000 2.566 251 S HA 0.437 4.920 4.470 0.022 0.000 0.324 251 S C -1.458 173.024 174.600 -0.196 0.000 1.081 251 S CA -0.766 57.385 58.200 -0.081 0.000 1.105 251 S CB -0.003 63.160 63.200 -0.063 0.000 0.981 251 S HN 0.098 nan 8.310 nan 0.000 0.464 252 W N 2.974 124.270 121.300 -0.006 0.000 2.390 252 W HA 0.498 5.173 4.660 0.024 0.000 0.312 252 W C 0.921 177.436 176.519 -0.006 0.000 1.123 252 W CA -0.405 56.936 57.345 -0.007 0.000 1.202 252 W CB 1.523 30.979 29.460 -0.007 0.000 1.251 252 W HN 0.475 nan 8.180 nan 0.000 0.511 253 T N 1.029 115.692 114.554 0.182 0.000 2.923 253 T HA 0.217 4.580 4.350 0.022 0.000 0.281 253 T C 1.013 175.788 174.700 0.125 0.000 0.995 253 T CA -0.648 61.518 62.100 0.110 0.000 0.985 253 T CB 1.317 70.211 68.868 0.043 0.000 1.114 253 T HN 0.205 nan 8.240 nan 0.000 0.548 254 V N 2.465 122.425 119.914 0.077 0.000 2.515 254 V HA -0.112 4.021 4.120 0.022 0.000 0.250 254 V C 2.410 178.541 176.094 0.062 0.000 1.058 254 V CA 1.493 63.831 62.300 0.064 0.000 1.064 254 V CB -0.534 31.313 31.823 0.039 0.000 0.675 254 V HN 0.678 nan 8.190 nan 0.000 0.461 255 N N 0.107 118.839 118.700 0.054 0.000 2.207 255 N HA -0.127 4.626 4.740 0.022 0.000 0.182 255 N C 1.559 177.112 175.510 0.072 0.000 1.020 255 N CA 1.399 54.476 53.050 0.045 0.000 0.858 255 N CB -0.322 38.180 38.487 0.025 0.000 0.991 255 N HN 0.464 nan 8.380 nan 0.000 0.427 256 D N 1.547 122.007 120.400 0.100 0.000 2.126 256 D HA -0.166 4.487 4.640 0.022 0.000 0.190 256 D C 2.118 178.562 176.300 0.240 0.000 1.001 256 D CA 0.901 55.002 54.000 0.168 0.000 0.841 256 D CB -0.341 40.587 40.800 0.212 0.000 0.949 256 D HN 0.296 nan 8.370 nan 0.000 0.446 257 I N 0.913 121.617 120.570 0.222 0.000 2.090 257 I HA -0.300 3.883 4.170 0.022 0.000 0.236 257 I C 2.692 178.854 176.117 0.075 0.000 1.064 257 I CA 1.177 62.555 61.300 0.129 0.000 1.324 257 I CB -0.501 37.538 38.000 0.065 0.000 1.044 257 I HN -0.008 nan 8.210 nan 0.000 0.399 258 Q N 0.630 120.465 119.800 0.057 0.000 2.156 258 Q HA -0.316 4.037 4.340 0.022 0.000 0.211 258 Q C 2.234 178.257 176.000 0.039 0.000 0.995 258 Q CA 1.985 57.810 55.803 0.036 0.000 0.877 258 Q CB -0.203 28.552 28.738 0.028 0.000 0.920 258 Q HN 0.316 nan 8.270 nan 0.000 0.416 259 K N 0.477 120.908 120.400 0.052 0.000 2.002 259 K HA -0.116 4.217 4.320 0.022 0.000 0.209 259 K C 1.927 178.561 176.600 0.056 0.000 1.048 259 K CA 0.793 57.106 56.287 0.044 0.000 0.930 259 K CB -0.468 32.060 32.500 0.047 0.000 0.714 259 K HN 0.123 nan 8.250 nan 0.000 0.438 260 L N 0.858 122.136 121.223 0.092 0.000 1.970 260 L HA -0.195 4.158 4.340 0.022 0.000 0.212 260 L C 1.891 178.791 176.870 0.049 0.000 1.071 260 L CA 1.919 56.813 54.840 0.090 0.000 0.751 260 L CB -0.895 41.239 42.059 0.124 0.000 0.889 260 L HN 0.054 nan 8.230 nan 0.000 0.432 261 V N 0.958 120.890 119.914 0.030 0.000 2.370 261 V HA -0.287 3.846 4.120 0.022 0.000 0.252 261 V C 2.830 178.948 176.094 0.041 0.000 1.068 261 V CA 1.884 64.195 62.300 0.019 0.000 1.061 261 V CB -1.718 30.111 31.823 0.009 0.000 0.656 261 V HN 0.685 nan 8.190 nan 0.000 0.455 262 G N -0.359 108.467 108.800 0.043 0.000 2.414 262 G HA2 -0.189 3.784 3.960 0.022 0.000 0.215 262 G HA3 -0.189 3.784 3.960 0.022 0.000 0.215 262 G C 1.613 176.564 174.900 0.084 0.000 1.188 262 G CA 0.512 45.643 45.100 0.051 0.000 0.783 262 G HN 0.375 nan 8.290 nan 0.000 0.537 263 K N -0.022 120.419 120.400 0.069 0.000 2.097 263 K HA 0.024 4.357 4.320 0.022 0.000 0.206 263 K C 2.441 179.141 176.600 0.167 0.000 1.049 263 K CA 0.432 56.782 56.287 0.105 0.000 0.933 263 K CB -0.650 31.889 32.500 0.066 0.000 0.717 263 K HN 0.231 nan 8.250 nan 0.000 0.442 264 L N 1.653 122.938 121.223 0.104 0.000 1.994 264 L HA -0.185 4.168 4.340 0.022 0.000 0.208 264 L C 1.801 178.739 176.870 0.114 0.000 1.071 264 L CA 1.626 56.514 54.840 0.079 0.000 0.745 264 L CB -1.062 41.016 42.059 0.031 0.000 0.892 264 L HN 0.185 nan 8.230 nan 0.000 0.431 265 N N -1.275 117.498 118.700 0.122 0.000 2.060 265 N HA -0.303 4.450 4.740 0.022 0.000 0.195 265 N C 1.603 177.236 175.510 0.205 0.000 1.028 265 N CA 1.807 54.940 53.050 0.137 0.000 0.861 265 N CB -0.442 38.123 38.487 0.130 0.000 1.029 265 N HN 0.486 nan 8.380 nan 0.000 0.428 266 W N 1.703 123.025 121.300 0.036 0.000 2.290 266 W HA -0.371 4.303 4.660 0.023 0.000 0.328 266 W C 2.155 178.732 176.519 0.096 0.000 1.272 266 W CA 1.976 59.349 57.345 0.047 0.000 1.262 266 W CB -0.582 28.886 29.460 0.013 0.000 1.151 266 W HN 0.171 nan 8.180 nan 0.000 0.473 267 A N 0.846 123.709 122.820 0.071 0.000 1.903 267 A HA -0.318 4.016 4.320 0.022 0.000 0.219 267 A C 1.940 179.525 177.584 0.002 0.000 1.191 267 A CA 3.004 55.055 52.037 0.024 0.000 0.638 267 A CB -1.446 17.623 19.000 0.115 0.000 0.823 267 A HN 0.440 nan 8.150 nan 0.000 0.451 268 S N 0.324 116.035 115.700 0.019 0.000 2.421 268 S HA -0.343 4.140 4.470 0.022 0.000 0.239 268 S C 1.921 176.486 174.600 -0.058 0.000 1.054 268 S CA 1.871 60.072 58.200 0.001 0.000 1.035 268 S CB -0.632 62.581 63.200 0.022 0.000 0.840 268 S HN 0.926 nan 8.310 nan 0.000 0.475 269 Q N -0.095 119.652 119.800 -0.089 0.000 2.508 269 Q HA 0.050 4.403 4.340 0.022 0.000 0.214 269 Q C 1.618 177.593 176.000 -0.042 0.000 0.979 269 Q CA 1.179 56.951 55.803 -0.051 0.000 0.911 269 Q CB -0.103 28.617 28.738 -0.030 0.000 0.969 269 Q HN 0.601 nan 8.270 nan 0.000 0.504 270 I N -2.117 118.367 120.570 -0.142 0.000 5.007 270 I HA 0.179 4.362 4.170 0.022 0.000 0.323 270 I C -0.825 175.102 176.117 -0.317 0.000 1.195 270 I CA -0.394 60.735 61.300 -0.285 0.000 1.407 270 I CB 0.890 38.564 38.000 -0.543 0.000 1.544 270 I HN -0.007 nan 8.210 nan 0.000 0.505 271 Y N 5.335 125.533 120.300 -0.170 0.000 2.556 271 Y HA 0.418 4.980 4.550 0.020 0.000 0.352 271 Y C -2.126 173.715 175.900 -0.099 0.000 1.006 271 Y CA -2.544 55.480 58.100 -0.125 0.000 1.277 271 Y CB -0.086 38.313 38.460 -0.101 0.000 1.136 271 Y HN 0.097 nan 8.280 nan 0.000 0.523 272 P HA 0.229 nan 4.420 nan 0.000 0.277 272 P C 0.694 178.013 177.300 0.032 0.000 1.240 272 P CA 0.376 63.476 63.100 0.001 0.000 0.798 272 P CB 1.784 33.467 31.700 -0.030 0.000 0.979 273 G N 1.405 110.215 108.800 0.016 0.000 2.217 273 G HA2 -0.193 3.781 3.960 0.022 0.000 0.246 273 G HA3 -0.193 3.781 3.960 0.022 0.000 0.246 273 G C 0.282 175.186 174.900 0.007 0.000 0.990 273 G CA -0.378 44.730 45.100 0.014 0.000 0.627 273 G HN 0.469 nan 8.290 nan 0.000 0.522 274 I N 1.363 121.941 120.570 0.013 0.000 2.683 274 I HA 0.251 4.434 4.170 0.022 0.000 0.286 274 I C 0.712 176.827 176.117 -0.002 0.000 1.175 274 I CA 0.872 62.171 61.300 -0.002 0.000 1.429 274 I CB 0.553 38.557 38.000 0.006 0.000 1.371 274 I HN 0.165 nan 8.210 nan 0.000 0.569 275 K N 4.600 124.990 120.400 -0.016 0.000 2.371 275 K HA 0.500 4.834 4.320 0.022 0.000 0.251 275 K C 0.315 176.899 176.600 -0.026 0.000 0.934 275 K CA -0.553 55.724 56.287 -0.017 0.000 0.798 275 K CB 2.827 35.313 32.500 -0.024 0.000 1.204 275 K HN 0.434 nan 8.250 nan 0.000 0.427 276 V N -0.953 118.948 119.914 -0.022 0.000 3.502 276 V HA 0.146 4.279 4.120 0.022 0.000 0.288 276 V C 1.833 177.904 176.094 -0.037 0.000 1.461 276 V CA -0.026 62.255 62.300 -0.031 0.000 1.029 276 V CB 0.125 31.939 31.823 -0.015 0.000 0.843 276 V HN 0.785 nan 8.190 nan 0.000 0.438 277 R N 0.834 121.314 120.500 -0.032 0.000 2.136 277 R HA -0.251 4.102 4.340 0.022 0.000 0.242 277 R C 2.391 178.665 176.300 -0.044 0.000 1.131 277 R CA 2.892 58.972 56.100 -0.034 0.000 0.937 277 R CB -0.315 29.965 30.300 -0.033 0.000 0.863 277 R HN 0.546 nan 8.270 nan 0.000 0.435 278 Q N 0.125 119.893 119.800 -0.053 0.000 2.135 278 Q HA -0.120 4.233 4.340 0.022 0.000 0.204 278 Q C 0.827 176.779 176.000 -0.079 0.000 0.981 278 Q CA 0.898 56.663 55.803 -0.064 0.000 0.856 278 Q CB -0.377 28.319 28.738 -0.070 0.000 0.902 278 Q HN 0.204 nan 8.270 nan 0.000 0.425 282 L N 0.800 122.000 121.223 -0.038 0.000 2.558 282 L HA 0.224 4.577 4.340 0.022 0.000 0.225 282 L C 1.019 177.879 176.870 -0.016 0.000 1.128 282 L CA 0.711 55.529 54.840 -0.035 0.000 0.868 282 L CB -0.083 41.939 42.059 -0.061 0.000 1.006 282 L HN 0.375 nan 8.230 nan 0.000 0.454 283 L N -0.778 120.437 121.223 -0.014 0.000 2.607 283 L HA 0.180 4.533 4.340 0.022 0.000 0.228 283 L C 0.983 177.851 176.870 -0.003 0.000 1.123 283 L CA 0.261 55.099 54.840 -0.003 0.000 0.890 283 L CB -0.455 41.602 42.059 -0.003 0.000 1.103 283 L HN 0.069 nan 8.230 nan 0.000 0.468 284 R N -0.087 120.410 120.500 -0.006 0.000 2.489 284 R HA 0.329 4.683 4.340 0.022 0.000 0.287 284 R C 1.246 177.546 176.300 -0.001 0.000 1.053 284 R CA 0.580 56.677 56.100 -0.005 0.000 1.036 284 R CB -0.094 30.201 30.300 -0.008 0.000 0.966 284 R HN 0.281 nan 8.270 nan 0.000 0.432 285 G N 1.852 110.652 108.800 -0.000 0.000 2.205 285 G HA2 -0.375 3.598 3.960 0.022 0.000 0.269 285 G HA3 -0.375 3.598 3.960 0.022 0.000 0.269 285 G C 0.472 175.374 174.900 0.004 0.000 0.977 285 G CA 1.038 46.139 45.100 0.001 0.000 0.652 285 G HN 0.850 nan 8.290 nan 0.000 0.539 286 T N -1.033 113.524 114.554 0.005 0.000 2.923 286 T HA 0.322 4.685 4.350 0.022 0.000 0.304 286 T C 1.395 176.100 174.700 0.008 0.000 1.044 286 T CA 1.005 63.110 62.100 0.009 0.000 1.141 286 T CB 1.147 70.022 68.868 0.011 0.000 1.023 286 T HN 0.875 nan 8.240 nan 0.000 0.533 287 K N 1.553 121.958 120.400 0.009 0.000 2.335 287 K HA 0.529 4.862 4.320 0.022 0.000 0.195 287 K C 0.581 177.186 176.600 0.008 0.000 1.058 287 K CA -0.062 56.229 56.287 0.008 0.000 0.988 287 K CB 0.598 33.102 32.500 0.007 0.000 0.880 287 K HN 0.733 nan 8.250 nan 0.000 0.513 288 A N 0.807 123.633 122.820 0.010 0.000 2.549 288 A HA 0.430 4.763 4.320 0.022 0.000 0.297 288 A C -0.103 177.489 177.584 0.012 0.000 1.061 288 A CA -0.723 51.319 52.037 0.010 0.000 0.690 288 A CB 1.331 20.336 19.000 0.009 0.000 1.287 288 A HN 0.086 nan 8.150 nan 0.000 0.402 289 L N 1.320 122.549 121.223 0.011 0.000 2.450 289 L HA -0.057 4.296 4.340 0.022 0.000 0.224 289 L C 2.328 179.207 176.870 0.016 0.000 1.149 289 L CA 2.709 57.557 54.840 0.013 0.000 0.816 289 L CB -0.208 41.856 42.059 0.009 0.000 0.932 289 L HN 0.952 nan 8.230 nan 0.000 0.449 290 T N -4.734 109.828 114.554 0.013 0.000 3.092 290 T HA 0.091 4.455 4.350 0.022 0.000 0.258 290 T C 0.691 175.401 174.700 0.017 0.000 1.031 290 T CA -0.476 61.631 62.100 0.012 0.000 0.925 290 T CB -0.258 68.613 68.868 0.005 0.000 1.036 290 T HN 0.311 nan 8.240 nan 0.000 0.544 291 E N 1.483 121.696 120.200 0.022 0.000 2.376 291 E HA 0.276 4.639 4.350 0.022 0.000 0.266 291 E C -0.835 175.788 176.600 0.039 0.000 1.009 291 E CA -0.395 56.020 56.400 0.025 0.000 0.902 291 E CB 0.758 30.472 29.700 0.023 0.000 0.972 291 E HN 0.149 nan 8.360 nan 0.000 0.439 292 V N 6.135 126.073 119.914 0.040 0.000 2.432 292 V HA 0.207 4.341 4.120 0.022 0.000 0.275 292 V C -0.115 176.019 176.094 0.066 0.000 1.043 292 V CA -0.462 61.875 62.300 0.060 0.000 0.925 292 V CB 1.005 32.856 31.823 0.048 0.000 0.985 292 V HN 0.562 nan 8.190 nan 0.000 0.466 293 I N 8.410 129.036 120.570 0.093 0.000 2.362 293 I HA 0.427 4.610 4.170 0.022 0.000 0.289 293 I C -2.000 174.171 176.117 0.090 0.000 0.994 293 I CA -2.315 59.028 61.300 0.072 0.000 1.158 293 I CB 1.857 39.889 38.000 0.052 0.000 1.315 293 I HN 0.464 nan 8.210 nan 0.000 0.451 294 P HA 0.175 nan 4.420 nan 0.000 0.276 294 P C -0.537 176.779 177.300 0.026 0.000 1.230 294 P CA -0.360 62.781 63.100 0.068 0.000 0.776 294 P CB 0.819 32.546 31.700 0.046 0.000 0.888 295 L N 2.512 123.741 121.223 0.009 0.000 2.453 295 L HA 0.107 4.460 4.340 0.022 0.000 0.272 295 L C 1.321 178.158 176.870 -0.054 0.000 1.182 295 L CA 0.198 54.990 54.840 -0.080 0.000 0.858 295 L CB -0.019 41.941 42.059 -0.164 0.000 1.120 295 L HN 0.414 nan 8.230 nan 0.000 0.474 296 T N 1.317 115.830 114.554 -0.068 0.000 2.766 296 T HA -0.028 4.336 4.350 0.022 0.000 0.295 296 T C 1.166 175.834 174.700 -0.052 0.000 1.024 296 T CA -0.439 61.632 62.100 -0.049 0.000 1.018 296 T CB 1.219 70.056 68.868 -0.050 0.000 1.002 296 T HN 0.681 nan 8.240 nan 0.000 0.532 297 E N 0.160 120.338 120.200 -0.038 0.000 2.072 297 E HA -0.156 4.207 4.350 0.022 0.000 0.191 297 E C 1.646 178.220 176.600 -0.044 0.000 0.985 297 E CA 1.202 57.581 56.400 -0.034 0.000 0.801 297 E CB 0.088 29.774 29.700 -0.023 0.000 0.750 297 E HN 0.585 nan 8.360 nan 0.000 0.452 298 E N 0.113 120.286 120.200 -0.046 0.000 2.208 298 E HA -0.065 4.299 4.350 0.022 0.000 0.193 298 E C 1.641 178.200 176.600 -0.070 0.000 0.988 298 E CA 0.858 57.228 56.400 -0.050 0.000 0.828 298 E CB -0.042 29.631 29.700 -0.044 0.000 0.763 298 E HN 0.342 nan 8.360 nan 0.000 0.478 299 A N 1.307 124.075 122.820 -0.087 0.000 1.873 299 A HA -0.197 4.136 4.320 0.022 0.000 0.215 299 A C 1.975 179.472 177.584 -0.145 0.000 1.186 299 A CA 1.237 53.197 52.037 -0.128 0.000 0.616 299 A CB -0.305 18.603 19.000 -0.154 0.000 0.823 299 A HN 0.076 nan 8.150 nan 0.000 0.442 300 E N -0.472 119.654 120.200 -0.124 0.000 2.118 300 E HA -0.195 4.169 4.350 0.022 0.000 0.195 300 E C 1.950 178.504 176.600 -0.076 0.000 0.992 300 E CA 1.081 57.418 56.400 -0.105 0.000 0.804 300 E CB -0.375 29.288 29.700 -0.062 0.000 0.741 300 E HN 0.460 nan 8.360 nan 0.000 0.458 301 L N 1.383 122.568 121.223 -0.063 0.000 2.046 301 L HA -0.170 4.183 4.340 0.022 0.000 0.208 301 L C 2.335 179.172 176.870 -0.055 0.000 1.077 301 L CA 1.652 56.463 54.840 -0.048 0.000 0.747 301 L CB -0.335 41.699 42.059 -0.041 0.000 0.896 301 L HN 0.102 nan 8.230 nan 0.000 0.432 302 E N -0.676 119.481 120.200 -0.071 0.000 2.028 302 E HA -0.228 4.135 4.350 0.022 0.000 0.191 302 E C 2.340 178.890 176.600 -0.083 0.000 0.988 302 E CA 1.075 57.431 56.400 -0.073 0.000 0.799 302 E CB -0.209 29.441 29.700 -0.083 0.000 0.755 302 E HN 0.419 nan 8.360 nan 0.000 0.447 303 L N 0.490 121.644 121.223 -0.115 0.000 1.990 303 L HA -0.270 4.083 4.340 0.022 0.000 0.213 303 L C 2.500 179.329 176.870 -0.068 0.000 1.072 303 L CA 1.636 56.404 54.840 -0.120 0.000 0.755 303 L CB -0.432 41.514 42.059 -0.188 0.000 0.889 303 L HN 0.227 nan 8.230 nan 0.000 0.432 304 A N -0.721 122.066 122.820 -0.054 0.000 1.908 304 A HA -0.313 4.021 4.320 0.022 0.000 0.218 304 A C 2.150 179.714 177.584 -0.033 0.000 1.181 304 A CA 2.081 54.100 52.037 -0.030 0.000 0.627 304 A CB -0.658 18.328 19.000 -0.023 0.000 0.818 304 A HN 0.585 nan 8.150 nan 0.000 0.445 305 E N -0.347 119.830 120.200 -0.039 0.000 2.110 305 E HA -0.188 4.175 4.350 0.022 0.000 0.193 305 E C 1.677 178.252 176.600 -0.043 0.000 0.988 305 E CA 1.134 57.513 56.400 -0.035 0.000 0.804 305 E CB -0.077 29.603 29.700 -0.034 0.000 0.745 305 E HN 0.596 nan 8.360 nan 0.000 0.458 306 N N 0.501 119.169 118.700 -0.054 0.000 2.216 306 N HA -0.103 4.650 4.740 0.022 0.000 0.183 306 N C 1.709 177.169 175.510 -0.084 0.000 1.017 306 N CA 0.755 53.763 53.050 -0.070 0.000 0.861 306 N CB -0.198 38.246 38.487 -0.071 0.000 0.986 306 N HN 0.156 nan 8.380 nan 0.000 0.428 307 R N 1.045 121.509 120.500 -0.059 0.000 2.103 307 R HA -0.092 4.261 4.340 0.022 0.000 0.242 307 R C 1.835 178.100 176.300 -0.059 0.000 1.142 307 R CA 0.948 57.017 56.100 -0.052 0.000 0.960 307 R CB -0.083 30.205 30.300 -0.020 0.000 0.858 307 R HN 0.227 nan 8.270 nan 0.000 0.439 308 E N 0.879 121.052 120.200 -0.044 0.000 2.033 308 E HA -0.211 4.152 4.350 0.022 0.000 0.199 308 E C 2.063 178.637 176.600 -0.042 0.000 1.011 308 E CA 1.446 57.826 56.400 -0.032 0.000 0.815 308 E CB -0.296 29.391 29.700 -0.021 0.000 0.755 308 E HN 0.374 nan 8.360 nan 0.000 0.451 309 I N 0.860 121.394 120.570 -0.059 0.000 2.264 309 I HA -0.281 3.902 4.170 0.022 0.000 0.248 309 I C 2.463 178.465 176.117 -0.191 0.000 1.111 309 I CA 0.946 62.209 61.300 -0.062 0.000 1.382 309 I CB -0.370 37.595 38.000 -0.059 0.000 1.060 309 I HN 0.051 nan 8.210 nan 0.000 0.418 310 L N 0.331 121.376 121.223 -0.298 0.000 2.217 310 L HA -0.125 4.228 4.340 0.022 0.000 0.211 310 L C 2.523 179.283 176.870 -0.182 0.000 1.107 310 L CA 0.965 55.540 54.840 -0.442 0.000 0.783 310 L CB -0.579 41.279 42.059 -0.335 0.000 0.919 310 L HN 0.175 nan 8.230 nan 0.000 0.442 311 K N 0.584 120.934 120.400 -0.084 0.000 2.059 311 K HA -0.173 4.160 4.320 0.022 0.000 0.212 311 K C 0.801 177.415 176.600 0.023 0.000 1.050 311 K CA 1.208 57.483 56.287 -0.020 0.000 0.927 311 K CB -0.199 32.296 32.500 -0.009 0.000 0.714 311 K HN 0.336 nan 8.250 nan 0.000 0.447 312 E N 1.867 122.098 120.200 0.051 0.000 2.146 312 E HA 0.220 4.583 4.350 0.022 0.000 0.282 312 E C -2.792 173.911 176.600 0.171 0.000 0.989 312 E CA -2.794 53.660 56.400 0.090 0.000 0.799 312 E CB 1.018 30.763 29.700 0.074 0.000 1.088 312 E HN -0.109 nan 8.360 nan 0.000 0.397 313 P HA 0.011 nan 4.420 nan 0.000 0.271 313 P C -0.196 177.112 177.300 0.013 0.000 1.220 313 P CA -0.218 62.962 63.100 0.134 0.000 0.768 313 P CB 0.974 32.732 31.700 0.097 0.000 0.848 314 V N 1.458 121.224 119.914 -0.247 0.000 3.177 314 V HA 0.679 4.812 4.120 0.022 0.000 0.319 314 V C -0.652 175.070 176.094 -0.620 0.000 1.125 314 V CA -0.590 61.501 62.300 -0.348 0.000 1.029 314 V CB 1.789 33.302 31.823 -0.516 0.000 1.119 314 V HN 0.468 nan 8.190 nan 0.000 0.452 315 H N -0.533 118.310 119.070 -0.378 0.000 2.895 315 H HA 0.795 5.364 4.556 0.022 0.000 0.373 315 H C 0.188 175.179 175.328 -0.562 0.000 1.174 315 H CA 0.375 56.152 56.048 -0.450 0.000 1.144 315 H CB 2.097 31.697 29.762 -0.270 0.000 1.793 315 H HN 1.211 nan 8.280 nan 0.000 0.551 316 G N 0.669 108.972 108.800 -0.829 0.000 2.400 316 G HA2 0.503 4.476 3.960 0.022 0.000 0.333 316 G HA3 0.503 4.476 3.960 0.022 0.000 0.333 316 G C -0.934 173.797 174.900 -0.282 0.000 1.143 316 G CA -0.437 44.213 45.100 -0.751 0.000 0.914 316 G HN 0.491 nan 8.290 nan 0.000 0.480 317 V N 1.140 121.074 119.914 0.032 0.000 3.302 317 V HA 0.676 4.809 4.120 0.022 0.000 0.316 317 V C -0.599 175.539 176.094 0.074 0.000 1.111 317 V CA -0.922 61.383 62.300 0.008 0.000 1.029 317 V CB 1.521 33.363 31.823 0.033 0.000 1.170 317 V HN 0.592 nan 8.190 nan 0.000 0.452 318 Y N 0.904 121.379 120.300 0.292 0.000 2.334 318 Y HA 0.304 4.868 4.550 0.023 0.000 0.325 318 Y C -0.051 175.997 175.900 0.246 0.000 1.308 318 Y CA -0.235 58.022 58.100 0.262 0.000 1.389 318 Y CB 0.335 38.901 38.460 0.176 0.000 1.328 318 Y HN 0.611 nan 8.280 nan 0.000 0.532 319 Y N 1.706 122.215 120.300 0.349 0.000 2.402 319 Y HA 0.111 4.674 4.550 0.021 0.000 0.333 319 Y C -0.133 175.827 175.900 0.100 0.000 1.076 319 Y CA -0.511 57.688 58.100 0.167 0.000 1.299 319 Y CB 0.456 39.081 38.460 0.275 0.000 1.197 319 Y HN 0.518 nan 8.280 nan 0.000 0.517 320 D N 9.591 129.717 120.400 -0.457 0.000 2.493 320 D HA 0.189 4.842 4.640 0.022 0.000 0.235 320 D C -1.779 174.009 176.300 -0.853 0.000 1.117 320 D CA -2.625 51.094 54.000 -0.467 0.000 0.930 320 D CB 1.156 41.829 40.800 -0.211 0.000 1.010 320 D HN 0.405 nan 8.370 nan 0.000 0.514 321 P HA -0.196 nan 4.420 nan 0.000 0.223 321 P C 1.015 178.126 177.300 -0.316 0.000 1.140 321 P CA 0.819 63.468 63.100 -0.751 0.000 0.783 321 P CB 0.191 31.713 31.700 -0.297 0.000 0.759 322 S N -1.940 113.602 115.700 -0.264 0.000 2.446 322 S HA 0.046 4.529 4.470 0.022 0.000 0.225 322 S C 0.988 175.517 174.600 -0.118 0.000 1.016 322 S CA 0.076 58.192 58.200 -0.141 0.000 0.943 322 S CB -0.352 62.785 63.200 -0.106 0.000 0.786 322 S HN 0.132 nan 8.310 nan 0.000 0.508 323 K N 1.868 122.175 120.400 -0.155 0.000 2.123 323 K HA 0.368 4.701 4.320 0.022 0.000 0.259 323 K C -0.833 175.713 176.600 -0.090 0.000 0.960 323 K CA -0.755 55.471 56.287 -0.103 0.000 0.872 323 K CB 0.741 33.188 32.500 -0.088 0.000 1.079 323 K HN 0.207 nan 8.250 nan 0.000 0.440 324 D N 1.492 121.852 120.400 -0.066 0.000 2.354 324 D HA 0.062 4.715 4.640 0.022 0.000 0.238 324 D C 0.092 176.318 176.300 -0.123 0.000 1.250 324 D CA 0.336 54.292 54.000 -0.073 0.000 0.911 324 D CB 0.721 41.477 40.800 -0.072 0.000 1.163 324 D HN 0.179 nan 8.370 nan 0.000 0.456 325 L N 1.158 122.270 121.223 -0.185 0.000 2.334 325 L HA 0.403 4.756 4.340 0.022 0.000 0.275 325 L C -0.109 176.529 176.870 -0.387 0.000 1.036 325 L CA -0.725 53.914 54.840 -0.336 0.000 0.807 325 L CB 1.358 43.150 42.059 -0.446 0.000 1.231 325 L HN 0.118 nan 8.230 nan 0.000 0.438 326 I N 1.905 122.149 120.570 -0.543 0.000 2.608 326 I HA 0.612 4.795 4.170 0.022 0.000 0.295 326 I C -0.203 175.414 176.117 -0.833 0.000 1.049 326 I CA -0.547 60.355 61.300 -0.662 0.000 1.063 326 I CB 1.933 39.498 38.000 -0.724 0.000 1.248 326 I HN 0.591 nan 8.210 nan 0.000 0.424 327 A N 4.864 127.262 122.820 -0.704 0.000 2.356 327 A HA 0.717 5.051 4.320 0.022 0.000 0.310 327 A C -0.705 176.719 177.584 -0.266 0.000 1.075 327 A CA -0.528 51.172 52.037 -0.561 0.000 0.746 327 A CB 1.723 20.184 19.000 -0.898 0.000 1.221 327 A HN 0.773 nan 8.150 nan 0.000 0.443 328 E N 2.058 122.198 120.200 -0.100 0.000 2.248 328 E HA 0.690 5.053 4.350 0.022 0.000 0.267 328 E C -1.476 175.202 176.600 0.131 0.000 0.877 328 E CA -0.476 55.944 56.400 0.034 0.000 0.759 328 E CB 1.487 31.208 29.700 0.035 0.000 1.182 328 E HN 0.643 nan 8.360 nan 0.000 0.418 329 I N 2.720 123.370 120.570 0.133 0.000 2.608 329 I HA 0.388 4.571 4.170 0.022 0.000 0.295 329 I C -0.834 175.398 176.117 0.193 0.000 1.049 329 I CA -0.908 60.500 61.300 0.179 0.000 1.063 329 I CB 2.011 40.062 38.000 0.084 0.000 1.248 329 I HN 0.444 nan 8.210 nan 0.000 0.424 330 Q N 3.091 123.043 119.800 0.254 0.000 2.456 330 Q HA 0.421 4.775 4.340 0.022 0.000 0.284 330 Q C -1.011 175.114 176.000 0.208 0.000 1.061 330 Q CA -0.978 54.945 55.803 0.200 0.000 0.799 330 Q CB 2.155 30.953 28.738 0.100 0.000 1.445 330 Q HN 0.362 nan 8.270 nan 0.000 0.411 331 K N 1.368 121.758 120.400 -0.016 0.000 2.250 331 K HA 0.096 4.429 4.320 0.022 0.000 0.280 331 K C 0.177 176.621 176.600 -0.259 0.000 1.098 331 K CA 0.080 56.103 56.287 -0.441 0.000 0.916 331 K CB 0.528 32.634 32.500 -0.657 0.000 1.209 331 K HN 0.670 nan 8.250 nan 0.000 0.461 332 Q N 2.641 122.322 119.800 -0.199 0.000 2.482 332 Q HA 0.044 4.397 4.340 0.022 0.000 0.209 332 Q C -0.014 175.903 176.000 -0.139 0.000 0.961 332 Q CA 0.468 56.206 55.803 -0.107 0.000 0.945 332 Q CB 0.256 28.973 28.738 -0.036 0.000 1.012 332 Q HN 0.935 nan 8.270 nan 0.000 0.515 333 G N 0.087 108.745 108.800 -0.235 0.000 2.368 333 G HA2 -0.134 3.839 3.960 0.022 0.000 0.302 333 G HA3 -0.134 3.839 3.960 0.022 0.000 0.302 333 G C -1.786 172.957 174.900 -0.262 0.000 1.329 333 G CA -0.920 44.066 45.100 -0.191 0.000 0.935 333 G HN 0.189 nan 8.290 nan 0.000 0.590 334 Q N 0.119 119.816 119.800 -0.172 0.000 2.255 334 Q HA 0.397 4.750 4.340 0.022 0.000 0.280 334 Q C 1.545 177.473 176.000 -0.120 0.000 1.068 334 Q CA 1.792 57.506 55.803 -0.149 0.000 0.911 334 Q CB 0.096 28.779 28.738 -0.091 0.000 1.157 334 Q HN 2.452 nan 8.270 nan 0.000 0.380 335 G N 3.081 111.822 108.800 -0.099 0.000 2.267 335 G HA2 -0.244 3.729 3.960 0.022 0.000 0.257 335 G HA3 -0.244 3.729 3.960 0.022 0.000 0.257 335 G C -0.101 174.821 174.900 0.038 0.000 0.998 335 G CA 0.189 45.309 45.100 0.033 0.000 0.620 335 G HN 0.591 nan 8.290 nan 0.000 0.529 336 Q N -0.455 119.254 119.800 -0.153 0.000 2.290 336 Q HA 0.609 4.963 4.340 0.022 0.000 0.259 336 Q C -0.871 174.960 176.000 -0.281 0.000 0.941 336 Q CA -0.212 55.541 55.803 -0.083 0.000 0.912 336 Q CB 1.290 29.989 28.738 -0.066 0.000 1.244 336 Q HN 0.473 nan 8.270 nan 0.000 0.441 337 W N 0.754 122.140 121.300 0.143 0.000 2.915 337 W HA 0.459 5.135 4.660 0.027 0.000 0.337 337 W C -0.126 176.493 176.519 0.166 0.000 1.102 337 W CA -0.562 56.860 57.345 0.128 0.000 1.224 337 W CB 1.774 31.300 29.460 0.109 0.000 1.416 337 W HN 0.438 nan 8.180 nan 0.000 0.503 338 T N -0.231 114.535 114.554 0.353 0.000 2.908 338 T HA 0.830 5.193 4.350 0.022 0.000 0.290 338 T C -1.235 173.653 174.700 0.312 0.000 1.034 338 T CA -0.772 61.479 62.100 0.252 0.000 1.010 338 T CB 1.936 70.868 68.868 0.106 0.000 1.068 338 T HN 0.509 nan 8.240 nan 0.000 0.481 339 Y N -0.667 119.696 120.300 0.105 0.000 2.581 339 Y HA 0.710 5.271 4.550 0.019 0.000 0.337 339 Y C -1.583 174.344 175.900 0.044 0.000 1.108 339 Y CA -1.272 56.869 58.100 0.069 0.000 1.033 339 Y CB 1.641 40.145 38.460 0.072 0.000 1.318 339 Y HN 0.823 nan 8.280 nan 0.000 0.459 340 Q N 3.456 123.296 119.800 0.067 0.000 2.340 340 Q HA 0.582 4.935 4.340 0.022 0.000 0.276 340 Q C -1.763 174.251 176.000 0.024 0.000 1.048 340 Q CA -0.811 54.978 55.803 -0.023 0.000 0.832 340 Q CB 3.057 31.771 28.738 -0.039 0.000 1.373 340 Q HN 0.908 nan 8.270 nan 0.000 0.409 341 I N 2.884 123.468 120.570 0.023 0.000 2.378 341 I HA 0.519 4.702 4.170 0.022 0.000 0.291 341 I C -0.910 175.132 176.117 -0.125 0.000 0.992 341 I CA -0.979 60.232 61.300 -0.147 0.000 1.154 341 I CB 0.810 38.788 38.000 -0.036 0.000 1.315 341 I HN 0.615 nan 8.210 nan 0.000 0.448 342 Y N 2.927 123.129 120.300 -0.164 0.000 2.609 342 Y HA 0.571 5.133 4.550 0.019 0.000 0.342 342 Y C 0.064 175.867 175.900 -0.161 0.000 1.058 342 Y CA -1.028 56.989 58.100 -0.138 0.000 1.055 342 Y CB 1.094 39.482 38.460 -0.119 0.000 1.292 342 Y HN 0.456 nan 8.280 nan 0.000 0.476 343 Q N 0.078 119.952 119.800 0.123 0.000 2.511 343 Q HA 0.211 4.565 4.340 0.022 0.000 0.236 343 Q C -0.502 175.597 176.000 0.165 0.000 0.893 343 Q CA 0.211 56.038 55.803 0.040 0.000 0.947 343 Q CB 0.976 29.691 28.738 -0.038 0.000 1.110 343 Q HN 0.760 nan 8.270 nan 0.000 0.591 344 E N 1.699 121.995 120.200 0.160 0.000 2.175 344 E HA 0.222 4.585 4.350 0.022 0.000 0.278 344 E C -2.557 174.073 176.600 0.049 0.000 0.969 344 E CA -2.593 53.864 56.400 0.096 0.000 0.796 344 E CB 1.444 31.167 29.700 0.037 0.000 1.104 344 E HN -0.170 nan 8.360 nan 0.000 0.395 345 P HA -0.176 nan 4.420 nan 0.000 0.231 345 P C -0.956 176.333 177.300 -0.019 0.000 1.048 345 P CA 1.031 64.068 63.100 -0.105 0.000 0.925 345 P CB -0.319 31.367 31.700 -0.022 0.000 0.852 346 F N 0.296 119.693 119.950 -0.923 0.000 2.884 346 F HA -0.234 4.302 4.527 0.016 0.000 0.294 346 F C 0.972 176.641 175.800 -0.219 0.000 0.723 346 F CA 0.678 58.361 58.000 -0.529 0.000 1.294 346 F CB -2.090 36.709 39.000 -0.334 0.000 1.551 346 F HN 0.297 nan 8.300 nan 0.000 0.363 347 K N 1.410 121.812 120.400 0.003 0.000 2.333 347 K HA 0.173 4.506 4.320 0.022 0.000 0.241 347 K C 0.290 176.947 176.600 0.095 0.000 1.193 347 K CA -0.421 55.895 56.287 0.049 0.000 1.142 347 K CB -0.074 32.454 32.500 0.046 0.000 1.731 347 K HN 0.047 nan 8.250 nan 0.000 0.344 348 N N 1.984 120.726 118.700 0.069 0.000 2.292 348 N HA -0.105 4.648 4.740 0.022 0.000 0.258 348 N C 0.892 176.466 175.510 0.107 0.000 1.261 348 N CA 0.438 53.535 53.050 0.078 0.000 0.845 348 N CB 0.527 39.009 38.487 -0.008 0.000 1.064 348 N HN 0.387 nan 8.380 nan 0.000 0.471 349 L N 0.985 122.319 121.223 0.185 0.000 2.425 349 L HA 0.280 4.633 4.340 0.022 0.000 0.215 349 L C 0.903 178.091 176.870 0.530 0.000 1.065 349 L CA 0.430 55.485 54.840 0.358 0.000 0.842 349 L CB 0.081 42.307 42.059 0.278 0.000 1.033 349 L HN 0.475 nan 8.230 nan 0.000 0.474 350 K N -0.228 120.375 120.400 0.339 0.000 2.597 350 K HA 0.375 4.708 4.320 0.022 0.000 0.282 350 K C -1.108 175.544 176.600 0.086 0.000 0.975 350 K CA -0.287 56.187 56.287 0.311 0.000 0.867 350 K CB 2.225 34.929 32.500 0.340 0.000 1.465 350 K HN 0.003 nan 8.250 nan 0.000 0.417 351 T N -1.449 113.075 114.554 -0.051 0.000 2.645 351 T HA 0.949 5.312 4.350 0.022 0.000 0.273 351 T C -0.014 174.351 174.700 -0.558 0.000 0.960 351 T CA -0.343 61.587 62.100 -0.284 0.000 1.051 351 T CB 1.764 70.508 68.868 -0.207 0.000 1.366 351 T HN 0.926 nan 8.240 nan 0.000 0.536 352 G N -0.142 108.191 108.800 -0.778 0.000 2.347 352 G HA2 0.446 4.419 3.960 0.022 0.000 0.303 352 G HA3 0.446 4.419 3.960 0.022 0.000 0.303 352 G C -1.855 172.815 174.900 -0.384 0.000 1.481 352 G CA -0.995 43.704 45.100 -0.669 0.000 0.914 352 G HN 0.772 nan 8.290 nan 0.000 0.638 353 K N -1.036 119.412 120.400 0.082 0.000 2.288 353 K HA 0.747 5.080 4.320 0.022 0.000 0.234 353 K C -1.597 175.289 176.600 0.476 0.000 1.037 353 K CA -1.046 55.398 56.287 0.260 0.000 0.914 353 K CB 2.407 35.000 32.500 0.155 0.000 1.197 353 K HN 0.633 nan 8.250 nan 0.000 0.471 354 Y N -0.803 119.665 120.300 0.279 0.000 2.264 354 Y HA 0.352 4.915 4.550 0.021 0.000 0.321 354 Y C -1.322 174.730 175.900 0.252 0.000 1.199 354 Y CA -0.415 57.826 58.100 0.235 0.000 1.175 354 Y CB 1.088 39.661 38.460 0.188 0.000 1.213 354 Y HN 0.647 nan 8.280 nan 0.000 0.414 355 A N 5.372 128.159 122.820 -0.055 0.000 2.585 355 A HA 0.273 4.606 4.320 0.022 0.000 0.266 355 A C 0.496 177.993 177.584 -0.147 0.000 1.178 355 A CA -0.444 51.597 52.037 0.007 0.000 0.966 355 A CB 0.088 19.098 19.000 0.017 0.000 1.170 355 A HN 0.599 nan 8.150 nan 0.000 0.558 356 R N 0.893 121.091 120.500 -0.503 0.000 2.446 356 R HA 0.268 4.622 4.340 0.022 0.000 0.314 356 R C -0.286 175.921 176.300 -0.156 0.000 1.003 356 R CA 0.118 55.986 56.100 -0.387 0.000 1.018 356 R CB 0.027 29.986 30.300 -0.568 0.000 0.945 356 R HN 0.423 nan 8.270 nan 0.000 0.419 357 M N 5.744 125.317 119.600 -0.045 0.000 2.080 357 M HA 0.246 4.739 4.480 0.022 0.000 0.350 357 M C -0.495 175.816 176.300 0.019 0.000 1.173 357 M CA -0.364 54.953 55.300 0.028 0.000 1.052 357 M CB 0.786 33.401 32.600 0.026 0.000 1.577 357 M HN 0.545 nan 8.290 nan 0.000 0.455 358 R N 4.115 124.646 120.500 0.051 0.000 2.565 358 R HA 0.538 4.891 4.340 0.022 0.000 0.286 358 R C -0.111 176.224 176.300 0.058 0.000 1.256 358 R CA -0.177 55.955 56.100 0.053 0.000 1.238 358 R CB 0.179 30.525 30.300 0.076 0.000 1.153 358 R HN 0.980 nan 8.270 nan 0.000 0.553 359 G N 0.383 109.200 108.800 0.029 0.000 2.576 359 G HA2 -0.069 3.904 3.960 0.022 0.000 0.686 359 G HA3 -0.069 3.904 3.960 0.022 0.000 0.686 359 G C 0.378 175.236 174.900 -0.069 0.000 1.242 359 G CA -0.514 44.590 45.100 0.007 0.000 0.819 359 G HN 0.410 nan 8.290 nan 0.000 0.655 360 A N 0.722 123.417 122.820 -0.210 0.000 2.019 360 A HA 0.212 4.545 4.320 0.022 0.000 0.219 360 A C 1.065 178.377 177.584 -0.452 0.000 1.164 360 A CA 2.162 53.958 52.037 -0.403 0.000 0.644 360 A CB -0.426 18.197 19.000 -0.628 0.000 0.805 360 A HN 1.072 nan 8.150 nan 0.000 0.449 361 H N -1.510 117.603 119.070 0.072 0.000 2.747 361 H HA 0.659 5.227 4.556 0.021 0.000 0.371 361 H C -0.517 174.854 175.328 0.072 0.000 1.161 361 H CA 0.201 56.286 56.048 0.063 0.000 1.167 361 H CB 1.551 31.351 29.762 0.062 0.000 1.732 361 H HN 0.257 nan 8.280 nan 0.000 0.544 362 T N -0.235 114.425 114.554 0.176 0.000 2.686 362 T HA 0.307 4.670 4.350 0.022 0.000 0.308 362 T C -0.822 173.910 174.700 0.054 0.000 1.667 362 T CA -1.261 60.897 62.100 0.097 0.000 0.987 362 T CB 1.565 70.477 68.868 0.073 0.000 1.652 362 T HN 0.755 nan 8.240 nan 0.000 0.496 363 N N -1.234 117.453 118.700 -0.021 0.000 2.405 363 N HA 0.493 5.246 4.740 0.022 0.000 0.285 363 N C -0.180 175.303 175.510 -0.047 0.000 1.262 363 N CA -0.876 52.152 53.050 -0.037 0.000 0.773 363 N CB 0.800 39.219 38.487 -0.114 0.000 1.490 363 N HN 0.425 nan 8.380 nan 0.000 0.486 364 D N 0.028 120.465 120.400 0.061 0.000 2.123 364 D HA -0.130 4.523 4.640 0.022 0.000 0.196 364 D C 1.704 177.952 176.300 -0.086 0.000 0.992 364 D CA 1.311 55.430 54.000 0.199 0.000 0.833 364 D CB -0.349 40.635 40.800 0.306 0.000 0.954 364 D HN 0.370 nan 8.370 nan 0.000 0.455 365 V N 1.112 120.833 119.914 -0.321 0.000 2.252 365 V HA -0.299 3.834 4.120 0.022 0.000 0.249 365 V C 2.474 178.027 176.094 -0.901 0.000 1.056 365 V CA 2.050 63.963 62.300 -0.645 0.000 1.022 365 V CB -0.604 30.608 31.823 -1.018 0.000 0.641 365 V HN 0.191 nan 8.190 nan 0.000 0.445 366 K N -0.083 119.717 120.400 -1.000 0.000 2.009 366 K HA -0.302 4.032 4.320 0.022 0.000 0.210 366 K C 2.390 178.711 176.600 -0.464 0.000 1.049 366 K CA 2.261 58.083 56.287 -0.776 0.000 0.929 366 K CB -0.268 31.935 32.500 -0.495 0.000 0.714 366 K HN 0.530 nan 8.250 nan 0.000 0.440 367 Q N 0.271 119.877 119.800 -0.323 0.000 2.096 367 Q HA -0.175 4.179 4.340 0.022 0.000 0.204 367 Q C 2.127 177.712 176.000 -0.692 0.000 0.982 367 Q CA 1.438 57.088 55.803 -0.254 0.000 0.850 367 Q CB -0.135 28.654 28.738 0.085 0.000 0.901 367 Q HN 0.396 nan 8.270 nan 0.000 0.422 368 L N 0.562 121.235 121.223 -0.916 0.000 2.046 368 L HA -0.152 4.201 4.340 0.022 0.000 0.208 368 L C 1.854 178.155 176.870 -0.950 0.000 1.077 368 L CA 2.258 56.293 54.840 -1.341 0.000 0.747 368 L CB -1.319 40.101 42.059 -1.065 0.000 0.896 368 L HN 0.331 nan 8.230 nan 0.000 0.432 369 T N 0.399 114.542 114.554 -0.685 0.000 2.674 369 T HA -0.207 4.157 4.350 0.022 0.000 0.265 369 T C 1.678 176.051 174.700 -0.545 0.000 1.039 369 T CA 1.826 63.605 62.100 -0.535 0.000 1.150 369 T CB -0.197 68.503 68.868 -0.281 0.000 0.864 369 T HN 0.439 nan 8.240 nan 0.000 0.427 370 E N 1.274 121.196 120.200 -0.464 0.000 2.130 370 E HA -0.157 4.206 4.350 0.022 0.000 0.196 370 E C 2.500 178.710 176.600 -0.650 0.000 0.998 370 E CA 1.098 57.278 56.400 -0.367 0.000 0.806 370 E CB -0.310 29.302 29.700 -0.147 0.000 0.738 370 E HN 0.499 nan 8.360 nan 0.000 0.459 371 A N 0.903 123.039 122.820 -1.140 0.000 1.908 371 A HA -0.182 4.151 4.320 0.022 0.000 0.218 371 A C 2.536 179.586 177.584 -0.890 0.000 1.181 371 A CA 1.467 52.601 52.037 -1.506 0.000 0.627 371 A CB -0.775 17.315 19.000 -1.516 0.000 0.818 371 A HN 0.137 nan 8.150 nan 0.000 0.445 372 V N -0.197 119.204 119.914 -0.855 0.000 2.287 372 V HA -0.313 3.820 4.120 0.022 0.000 0.248 372 V C 2.758 178.487 176.094 -0.609 0.000 1.053 372 V CA 2.425 64.171 62.300 -0.924 0.000 1.027 372 V CB -0.851 30.319 31.823 -1.088 0.000 0.646 372 V HN 0.658 nan 8.190 nan 0.000 0.447 373 Q N 0.497 120.020 119.800 -0.463 0.000 2.084 373 Q HA -0.197 4.156 4.340 0.022 0.000 0.202 373 Q C 2.271 178.166 176.000 -0.175 0.000 0.978 373 Q CA 1.776 57.423 55.803 -0.261 0.000 0.844 373 Q CB -0.507 28.124 28.738 -0.178 0.000 0.898 373 Q HN 0.510 nan 8.270 nan 0.000 0.426 374 K N 0.403 120.688 120.400 -0.192 0.000 2.032 374 K HA -0.149 4.184 4.320 0.022 0.000 0.209 374 K C 2.024 178.555 176.600 -0.115 0.000 1.048 374 K CA 1.662 57.903 56.287 -0.077 0.000 0.927 374 K CB -0.566 31.968 32.500 0.058 0.000 0.712 374 K HN 0.387 nan 8.250 nan 0.000 0.441 375 I N 0.967 121.406 120.570 -0.218 0.000 2.127 375 I HA -0.289 3.894 4.170 0.022 0.000 0.241 375 I C 2.308 178.423 176.117 -0.003 0.000 1.075 375 I CA 1.699 62.898 61.300 -0.167 0.000 1.334 375 I CB -0.711 37.200 38.000 -0.147 0.000 1.040 375 I HN 0.213 nan 8.210 nan 0.000 0.405 376 T N 0.486 115.071 114.554 0.052 0.000 2.624 376 T HA -0.240 4.124 4.350 0.022 0.000 0.268 376 T C 1.865 176.577 174.700 0.021 0.000 1.041 376 T CA 2.405 64.553 62.100 0.080 0.000 1.159 376 T CB -0.603 68.285 68.868 0.034 0.000 0.863 376 T HN 0.424 nan 8.240 nan 0.000 0.434 377 T N 1.537 116.085 114.554 -0.011 0.000 2.580 377 T HA -0.191 4.172 4.350 0.022 0.000 0.265 377 T C 1.846 176.524 174.700 -0.037 0.000 1.063 377 T CA 1.759 63.849 62.100 -0.016 0.000 1.170 377 T CB -0.514 68.345 68.868 -0.014 0.000 0.863 377 T HN 0.541 nan 8.240 nan 0.000 0.418 378 E N 0.606 120.776 120.200 -0.049 0.000 2.065 378 E HA -0.206 4.157 4.350 0.022 0.000 0.201 378 E C 2.463 178.964 176.600 -0.165 0.000 1.016 378 E CA 1.692 58.035 56.400 -0.096 0.000 0.818 378 E CB -0.158 29.499 29.700 -0.072 0.000 0.749 378 E HN 0.389 nan 8.360 nan 0.000 0.453 379 S N 0.483 116.139 115.700 -0.074 0.000 2.359 379 S HA -0.180 4.303 4.470 0.022 0.000 0.224 379 S C 1.947 176.524 174.600 -0.038 0.000 1.035 379 S CA 1.175 59.378 58.200 0.005 0.000 1.018 379 S CB -0.248 63.066 63.200 0.189 0.000 0.876 379 S HN 0.301 nan 8.310 nan 0.000 0.448 380 I N 1.587 122.146 120.570 -0.018 0.000 2.248 380 I HA -0.138 4.045 4.170 0.022 0.000 0.248 380 I C 2.238 178.309 176.117 -0.077 0.000 1.107 380 I CA 1.203 62.493 61.300 -0.018 0.000 1.373 380 I CB -1.498 36.501 38.000 -0.001 0.000 1.055 380 I HN 0.181 nan 8.210 nan 0.000 0.418 381 V N 0.669 120.506 119.914 -0.127 0.000 2.379 381 V HA -0.196 3.937 4.120 0.022 0.000 0.245 381 V C 2.392 178.323 176.094 -0.272 0.000 1.044 381 V CA 1.468 63.674 62.300 -0.157 0.000 1.036 381 V CB -0.258 31.481 31.823 -0.140 0.000 0.664 381 V HN 0.257 nan 8.190 nan 0.000 0.453 382 I N -1.540 118.735 120.570 -0.492 0.000 2.339 382 I HA -0.110 4.073 4.170 0.022 0.000 0.245 382 I C 1.718 177.325 176.117 -0.850 0.000 1.096 382 I CA 1.339 62.141 61.300 -0.830 0.000 1.408 382 I CB -0.089 37.016 38.000 -1.492 0.000 1.092 382 I HN 0.399 nan 8.210 nan 0.000 0.423 383 W N 0.702 121.820 121.300 -0.303 0.000 2.818 383 W HA 0.401 5.073 4.660 0.021 0.000 0.403 383 W C 1.284 177.647 176.519 -0.259 0.000 0.991 383 W CA 0.151 57.215 57.345 -0.469 0.000 1.925 383 W CB -0.560 28.435 29.460 -0.775 0.000 1.166 383 W HN 0.278 nan 8.180 nan 0.000 0.605 384 G N 2.830 111.618 108.800 -0.020 0.000 2.309 384 G HA2 -0.341 3.633 3.960 0.022 0.000 0.286 384 G HA3 -0.341 3.633 3.960 0.022 0.000 0.286 384 G C 0.282 175.215 174.900 0.054 0.000 1.002 384 G CA 1.421 46.532 45.100 0.017 0.000 0.786 384 G HN 0.417 nan 8.290 nan 0.000 0.511 385 K N -1.922 118.524 120.400 0.078 0.000 2.568 385 K HA 0.614 4.948 4.320 0.022 0.000 0.273 385 K C -0.938 175.700 176.600 0.065 0.000 0.951 385 K CA -0.580 55.749 56.287 0.071 0.000 0.854 385 K CB 1.105 33.650 32.500 0.074 0.000 1.424 385 K HN 0.179 nan 8.250 nan 0.000 0.427 386 T N 2.842 117.421 114.554 0.041 0.000 2.817 386 T HA 0.367 4.730 4.350 0.022 0.000 0.293 386 T C -1.982 172.677 174.700 -0.069 0.000 0.964 386 T CA -1.375 60.737 62.100 0.021 0.000 1.085 386 T CB 0.510 69.415 68.868 0.062 0.000 0.921 386 T HN 0.529 nan 8.240 nan 0.000 0.502 387 P HA 0.339 nan 4.420 nan 0.000 0.274 387 P C -1.079 175.949 177.300 -0.453 0.000 1.256 387 P CA -0.655 62.195 63.100 -0.416 0.000 0.795 387 P CB 0.795 32.103 31.700 -0.655 0.000 1.038 388 K N 0.798 120.960 120.400 -0.396 0.000 2.253 388 K HA 0.383 4.717 4.320 0.022 0.000 0.277 388 K C -0.357 176.060 176.600 -0.305 0.000 1.053 388 K CA -0.252 55.902 56.287 -0.223 0.000 0.892 388 K CB 0.146 32.566 32.500 -0.135 0.000 1.102 388 K HN 0.274 nan 8.250 nan 0.000 0.469 389 F N 2.082 121.985 119.950 -0.078 0.000 2.371 389 F HA 0.277 4.816 4.527 0.020 0.000 0.329 389 F C 0.822 176.632 175.800 0.018 0.000 1.107 389 F CA -0.326 57.629 58.000 -0.075 0.000 1.137 389 F CB 0.890 39.804 39.000 -0.142 0.000 1.214 389 F HN 0.087 nan 8.300 nan 0.000 0.536 390 K N 4.658 125.173 120.400 0.191 0.000 2.507 390 K HA 0.517 4.850 4.320 0.022 0.000 0.253 390 K C -1.308 175.378 176.600 0.143 0.000 0.969 390 K CA -0.356 56.022 56.287 0.153 0.000 0.908 390 K CB 1.719 34.259 32.500 0.067 0.000 1.127 390 K HN 0.532 nan 8.250 nan 0.000 0.437 391 L N 3.839 125.185 121.223 0.205 0.000 2.362 391 L HA 0.449 4.803 4.340 0.022 0.000 0.271 391 L C -1.990 174.982 176.870 0.170 0.000 1.002 391 L CA -2.162 52.723 54.840 0.076 0.000 0.818 391 L CB 2.201 44.111 42.059 -0.248 0.000 1.298 391 L HN 0.306 nan 8.230 nan 0.000 0.420 392 P HA 0.196 nan 4.420 nan 0.000 0.220 392 P C -0.619 176.935 177.300 0.423 0.000 1.778 392 P CA 0.373 63.597 63.100 0.206 0.000 0.912 392 P CB 0.248 32.034 31.700 0.142 0.000 1.861 393 I N -0.596 120.321 120.570 0.578 0.000 2.692 393 I HA 0.261 4.444 4.170 0.022 0.000 0.293 393 I C -1.178 175.113 176.117 0.290 0.000 1.200 393 I CA -0.997 60.489 61.300 0.311 0.000 1.036 393 I CB 2.800 40.824 38.000 0.039 0.000 1.258 393 I HN -0.150 nan 8.210 nan 0.000 0.421 394 Q N 5.209 124.952 119.800 -0.095 0.000 2.259 394 Q HA 0.257 4.610 4.340 0.022 0.000 0.249 394 Q C 0.325 176.466 176.000 0.235 0.000 0.914 394 Q CA -0.751 54.923 55.803 -0.216 0.000 0.904 394 Q CB 1.643 30.096 28.738 -0.475 0.000 1.213 394 Q HN 0.477 nan 8.270 nan 0.000 0.428 395 K N 1.434 122.019 120.400 0.308 0.000 2.127 395 K HA -0.268 4.065 4.320 0.022 0.000 0.208 395 K C 1.661 178.489 176.600 0.380 0.000 1.047 395 K CA 1.604 58.158 56.287 0.445 0.000 0.927 395 K CB -0.039 32.553 32.500 0.154 0.000 0.716 395 K HN 0.632 nan 8.250 nan 0.000 0.450 396 E N 0.250 120.562 120.200 0.186 0.000 2.077 396 E HA -0.179 4.185 4.350 0.022 0.000 0.193 396 E C 1.349 178.048 176.600 0.165 0.000 0.989 396 E CA 1.682 58.166 56.400 0.140 0.000 0.800 396 E CB 0.032 29.759 29.700 0.044 0.000 0.746 396 E HN 0.345 nan 8.360 nan 0.000 0.452 397 T N 0.189 114.833 114.554 0.150 0.000 2.701 397 T HA -0.169 4.194 4.350 0.022 0.000 0.263 397 T C 1.148 175.996 174.700 0.247 0.000 1.040 397 T CA 1.365 63.548 62.100 0.139 0.000 1.147 397 T CB -0.626 68.290 68.868 0.079 0.000 0.865 397 T HN 0.384 nan 8.240 nan 0.000 0.426 398 W N 1.974 123.373 121.300 0.165 0.000 2.329 398 W HA -0.139 4.532 4.660 0.017 0.000 0.324 398 W C 2.502 179.284 176.519 0.438 0.000 1.222 398 W CA 1.622 59.107 57.345 0.234 0.000 1.270 398 W CB -0.533 29.041 29.460 0.189 0.000 1.167 398 W HN 0.326 nan 8.180 nan 0.000 0.467 399 E N -0.963 119.645 120.200 0.680 0.000 2.233 399 E HA -0.249 4.115 4.350 0.022 0.000 0.199 399 E C 1.871 178.616 176.600 0.242 0.000 1.004 399 E CA 2.085 58.869 56.400 0.641 0.000 0.819 399 E CB -0.208 29.856 29.700 0.607 0.000 0.738 399 E HN 0.229 nan 8.360 nan 0.000 0.478 400 T N -0.146 114.517 114.554 0.183 0.000 2.612 400 T HA -0.186 4.177 4.350 0.022 0.000 0.259 400 T C 1.029 175.758 174.700 0.047 0.000 1.065 400 T CA 1.319 63.464 62.100 0.075 0.000 1.167 400 T CB -0.749 68.168 68.868 0.082 0.000 0.863 400 T HN 0.546 nan 8.240 nan 0.000 0.407 401 W N 1.265 122.504 121.300 -0.102 0.000 2.308 401 W HA -0.222 4.454 4.660 0.027 0.000 0.301 401 W C 1.895 178.320 176.519 -0.157 0.000 1.220 401 W CA 1.298 58.547 57.345 -0.159 0.000 1.240 401 W CB -0.465 28.849 29.460 -0.244 0.000 1.142 401 W HN 0.392 nan 8.180 nan 0.000 0.521 402 W N 2.350 123.328 121.300 -0.538 0.000 2.104 402 W HA -0.388 4.284 4.660 0.020 0.000 0.318 402 W C 2.876 178.977 176.519 -0.697 0.000 1.192 402 W CA 3.902 60.705 57.345 -0.903 0.000 1.077 402 W CB -1.504 27.544 29.460 -0.686 0.000 1.131 402 W HN 0.142 nan 8.180 nan 0.000 0.483 403 T N -0.065 114.220 114.554 -0.448 0.000 2.635 403 T HA -0.414 3.949 4.350 0.022 0.000 0.265 403 T C 1.597 176.112 174.700 -0.308 0.000 1.058 403 T CA 2.779 64.575 62.100 -0.507 0.000 1.162 403 T CB -1.171 67.412 68.868 -0.475 0.000 0.859 403 T HN 0.566 nan 8.240 nan 0.000 0.449 404 E N 0.475 120.506 120.200 -0.282 0.000 2.035 404 E HA -0.142 4.221 4.350 0.022 0.000 0.204 404 E C 0.749 177.231 176.600 -0.196 0.000 1.025 404 E CA 1.082 57.360 56.400 -0.204 0.000 0.835 404 E CB -0.508 29.088 29.700 -0.172 0.000 0.764 404 E HN 0.597 nan 8.360 nan 0.000 0.457 405 Y N 1.772 121.712 120.300 -0.600 0.000 2.903 405 Y HA -0.230 4.336 4.550 0.025 0.000 0.338 405 Y C 1.236 176.898 175.900 -0.395 0.000 1.265 405 Y CA -0.266 57.459 58.100 -0.626 0.000 1.532 405 Y CB 0.268 38.047 38.460 -1.135 0.000 1.293 405 Y HN 0.260 nan 8.280 nan 0.000 0.609 406 W N 3.016 123.969 121.300 -0.578 0.000 2.418 406 W HA -0.010 4.664 4.660 0.024 0.000 0.292 406 W C 0.212 176.505 176.519 -0.377 0.000 1.213 406 W CA 0.382 57.476 57.345 -0.417 0.000 1.283 406 W CB -0.597 28.632 29.460 -0.385 0.000 1.119 406 W HN 0.512 nan 8.180 nan 0.000 0.542 407 Q N 1.683 120.614 119.800 -1.449 0.000 2.394 407 Q HA 0.439 4.792 4.340 0.022 0.000 0.248 407 Q C -0.289 175.510 176.000 -0.335 0.000 0.992 407 Q CA -0.096 55.158 55.803 -0.915 0.000 0.888 407 Q CB 1.245 29.110 28.738 -1.454 0.000 1.257 407 Q HN 0.109 nan 8.270 nan 0.000 0.462 408 A N 2.166 124.927 122.820 -0.098 0.000 2.303 408 A HA 0.649 4.982 4.320 0.022 0.000 0.317 408 A C -0.509 177.095 177.584 0.034 0.000 1.149 408 A CA -0.226 51.814 52.037 0.005 0.000 0.822 408 A CB 1.765 20.802 19.000 0.063 0.000 1.131 408 A HN 0.670 nan 8.150 nan 0.000 0.493 409 T N 1.394 115.980 114.554 0.052 0.000 2.868 409 T HA 0.595 4.958 4.350 0.022 0.000 0.306 409 T C -2.088 172.740 174.700 0.212 0.000 1.224 409 T CA -0.389 61.780 62.100 0.115 0.000 1.012 409 T CB 1.195 70.150 68.868 0.146 0.000 1.221 409 T HN 1.047 nan 8.240 nan 0.000 0.499 410 W N 6.343 127.654 121.300 0.019 0.000 3.132 410 W HA 0.565 5.240 4.660 0.025 0.000 0.337 410 W C -2.426 174.047 176.519 -0.075 0.000 1.082 410 W CA -1.093 56.249 57.345 -0.005 0.000 1.242 410 W CB 1.008 30.454 29.460 -0.023 0.000 1.354 410 W HN 0.618 nan 8.180 nan 0.000 0.461 411 I N 7.938 127.934 120.570 -0.956 0.000 2.354 411 I HA 0.268 4.451 4.170 0.022 0.000 0.292 411 I C -1.617 173.602 176.117 -1.496 0.000 0.989 411 I CA -2.089 58.505 61.300 -1.176 0.000 1.188 411 I CB 1.690 38.896 38.000 -1.325 0.000 1.342 411 I HN 0.136 nan 8.210 nan 0.000 0.457 412 P HA -0.135 nan 4.420 nan 0.000 0.275 412 P C -0.292 176.824 177.300 -0.306 0.000 1.262 412 P CA -0.224 62.546 63.100 -0.549 0.000 0.834 412 P CB 0.349 31.981 31.700 -0.115 0.000 1.098 413 E N 0.968 121.120 120.200 -0.079 0.000 2.493 413 E HA -0.011 4.353 4.350 0.022 0.000 0.255 413 E C -0.839 175.791 176.600 0.050 0.000 0.999 413 E CA -0.014 56.364 56.400 -0.037 0.000 0.934 413 E CB 0.012 29.715 29.700 0.004 0.000 0.940 413 E HN 0.335 nan 8.360 nan 0.000 0.473 414 W N 3.982 125.177 121.300 -0.175 0.000 3.107 414 W HA 0.501 5.170 4.660 0.016 0.000 0.331 414 W C -1.532 174.937 176.519 -0.083 0.000 1.204 414 W CA -1.056 56.212 57.345 -0.129 0.000 1.184 414 W CB 0.520 29.832 29.460 -0.247 0.000 1.421 414 W HN 0.523 nan 8.180 nan 0.000 0.544 415 E N 2.540 122.818 120.200 0.131 0.000 2.187 415 E HA 0.367 4.730 4.350 0.022 0.000 0.268 415 E C -1.595 175.174 176.600 0.282 0.000 0.896 415 E CA -0.801 55.596 56.400 -0.004 0.000 0.766 415 E CB 2.075 31.779 29.700 0.006 0.000 1.142 415 E HN 0.285 nan 8.360 nan 0.000 0.408 416 F N 4.570 124.551 119.950 0.052 0.000 2.518 416 F HA 0.286 4.816 4.527 0.006 0.000 0.359 416 F C -0.807 175.082 175.800 0.149 0.000 1.118 416 F CA -0.172 57.976 58.000 0.247 0.000 1.287 416 F CB 1.223 40.318 39.000 0.158 0.000 1.132 416 F HN 0.193 nan 8.300 nan 0.000 0.587 417 V N 7.480 126.918 119.914 -0.793 0.000 2.445 417 V HA 0.271 4.404 4.120 0.022 0.000 0.283 417 V C -0.531 174.946 176.094 -1.028 0.000 1.014 417 V CA -0.753 61.137 62.300 -0.683 0.000 0.852 417 V CB 0.853 32.546 31.823 -0.217 0.000 1.021 417 V HN 0.864 nan 8.190 nan 0.000 0.435 418 N N 4.458 122.543 118.700 -1.025 0.000 2.670 418 N HA 0.115 4.869 4.740 0.022 0.000 0.296 418 N C -0.366 175.028 175.510 -0.193 0.000 1.216 418 N CA 0.234 52.977 53.050 -0.512 0.000 1.123 418 N CB 0.133 38.555 38.487 -0.108 0.000 1.459 418 N HN 0.710 nan 8.380 nan 0.000 0.509 419 T N 3.337 117.800 114.554 -0.152 0.000 3.068 419 T HA 0.264 4.627 4.350 0.022 0.000 0.364 419 T C -2.500 172.203 174.700 0.005 0.000 1.161 419 T CA -1.064 61.008 62.100 -0.046 0.000 1.155 419 T CB 1.379 70.227 68.868 -0.033 0.000 1.060 419 T HN 0.278 nan 8.240 nan 0.000 0.513 420 P HA 0.073 nan 4.420 nan 0.000 0.266 420 P C -2.224 175.092 177.300 0.028 0.000 1.180 420 P CA -0.743 62.379 63.100 0.036 0.000 0.765 420 P CB -0.065 31.654 31.700 0.031 0.000 0.806 421 P HA 0.227 nan 4.420 nan 0.000 0.281 421 P C -0.963 176.376 177.300 0.065 0.000 1.249 421 P CA -0.086 63.034 63.100 0.034 0.000 0.810 421 P CB 0.881 32.592 31.700 0.018 0.000 1.008 422 L N 1.862 123.131 121.223 0.076 0.000 2.309 422 L HA 0.376 4.729 4.340 0.022 0.000 0.282 422 L C 0.795 177.714 176.870 0.083 0.000 1.036 422 L CA -1.403 53.516 54.840 0.131 0.000 0.806 422 L CB 1.621 43.789 42.059 0.182 0.000 1.220 422 L HN 0.220 nan 8.230 nan 0.000 0.429 423 V N 1.349 121.343 119.914 0.132 0.000 2.555 423 V HA 0.524 4.657 4.120 0.022 0.000 0.286 423 V C -0.289 175.812 176.094 0.011 0.000 1.044 423 V CA -0.189 62.177 62.300 0.110 0.000 1.026 423 V CB 0.730 32.666 31.823 0.189 0.000 0.981 423 V HN 0.940 nan 8.190 nan 0.000 0.480 424 K N 4.414 124.768 120.400 -0.076 0.000 2.555 424 K HA 0.700 5.034 4.320 0.022 0.000 0.279 424 K C -1.421 175.057 176.600 -0.204 0.000 0.986 424 K CA -0.944 55.242 56.287 -0.168 0.000 0.880 424 K CB 1.498 33.837 32.500 -0.268 0.000 1.474 424 K HN 0.580 nan 8.250 nan 0.000 0.433 425 L N 2.253 123.385 121.223 -0.152 0.000 2.260 425 L HA 0.330 4.683 4.340 0.022 0.000 0.289 425 L C -0.030 176.797 176.870 -0.071 0.000 1.057 425 L CA -0.533 54.265 54.840 -0.071 0.000 0.811 425 L CB 0.294 42.317 42.059 -0.060 0.000 1.184 425 L HN 0.661 nan 8.230 nan 0.000 0.429 426 W N 3.321 124.601 121.300 -0.033 0.000 2.699 426 W HA -0.008 4.667 4.660 0.026 0.000 0.249 426 W C 0.276 176.929 176.519 0.222 0.000 1.280 426 W CA -0.090 57.317 57.345 0.103 0.000 1.345 426 W CB -0.590 28.979 29.460 0.182 0.000 1.128 426 W HN 0.499 nan 8.180 nan 0.000 0.642 427 Y N -3.272 117.163 120.300 0.224 0.000 2.774 427 Y HA 0.565 5.127 4.550 0.019 0.000 0.346 427 Y C -1.109 174.860 175.900 0.115 0.000 1.222 427 Y CA -2.209 55.977 58.100 0.144 0.000 1.088 427 Y CB 0.387 38.928 38.460 0.134 0.000 1.354 427 Y HN -0.133 nan 8.280 nan 0.000 0.455 428 Q N 1.836 121.797 119.800 0.268 0.000 2.340 428 Q HA 0.582 4.935 4.340 0.022 0.000 0.276 428 Q C -1.646 174.493 176.000 0.231 0.000 1.048 428 Q CA -1.042 54.859 55.803 0.163 0.000 0.832 428 Q CB 3.501 32.296 28.738 0.095 0.000 1.373 428 Q HN 0.728 nan 8.270 nan 0.000 0.409 429 L N 1.790 123.130 121.223 0.196 0.000 2.371 429 L HA 0.207 4.561 4.340 0.022 0.000 0.272 429 L C 0.462 177.422 176.870 0.150 0.000 1.124 429 L CA -0.532 54.405 54.840 0.161 0.000 0.816 429 L CB 0.437 42.561 42.059 0.107 0.000 1.129 429 L HN 0.399 nan 8.230 nan 0.000 0.448 430 E N 2.020 122.330 120.200 0.182 0.000 2.414 430 E HA -0.035 4.329 4.350 0.022 0.000 0.263 430 E C 0.431 177.194 176.600 0.271 0.000 1.000 430 E CA 0.056 56.578 56.400 0.204 0.000 0.914 430 E CB 0.932 30.762 29.700 0.217 0.000 0.948 430 E HN 0.327 nan 8.360 nan 0.000 0.444 431 K N 1.341 121.848 120.400 0.179 0.000 2.288 431 K HA -0.028 4.305 4.320 0.022 0.000 0.201 431 K C 0.265 176.993 176.600 0.214 0.000 1.048 431 K CA 0.926 57.321 56.287 0.180 0.000 0.956 431 K CB 0.326 32.882 32.500 0.093 0.000 0.746 431 K HN 0.317 nan 8.250 nan 0.000 0.461 432 E N -0.094 120.159 120.200 0.088 0.000 2.317 432 E HA 0.262 4.625 4.350 0.022 0.000 0.270 432 E C -2.675 173.555 176.600 -0.616 0.000 0.885 432 E CA -2.577 53.706 56.400 -0.195 0.000 0.760 432 E CB 1.492 31.119 29.700 -0.122 0.000 1.227 432 E HN -0.140 nan 8.360 nan 0.000 0.434 433 P HA 0.064 nan 4.420 nan 0.000 0.267 433 P C -0.097 176.971 177.300 -0.385 0.000 1.201 433 P CA 0.250 62.682 63.100 -1.113 0.000 0.775 433 P CB 0.607 31.863 31.700 -0.741 0.000 0.854 434 I N 1.622 122.086 120.570 -0.175 0.000 2.365 434 I HA 0.142 4.325 4.170 0.022 0.000 0.291 434 I C 0.455 176.543 176.117 -0.048 0.000 1.004 434 I CA -0.996 60.266 61.300 -0.064 0.000 1.311 434 I CB 1.182 39.188 38.000 0.010 0.000 1.401 434 I HN 0.022 nan 8.210 nan 0.000 0.491 435 V N 6.506 126.396 119.914 -0.040 0.000 2.389 435 V HA 0.473 4.606 4.120 0.022 0.000 0.264 435 V C 1.014 177.103 176.094 -0.009 0.000 1.049 435 V CA 0.841 63.125 62.300 -0.027 0.000 0.932 435 V CB 0.095 31.902 31.823 -0.026 0.000 1.011 435 V HN 1.189 nan 8.190 nan 0.000 0.475 436 G N 4.305 113.103 108.800 -0.003 0.000 2.436 436 G HA2 -0.093 3.880 3.960 0.022 0.000 0.204 436 G HA3 -0.093 3.880 3.960 0.022 0.000 0.204 436 G C 0.556 175.464 174.900 0.013 0.000 1.026 436 G CA 0.075 45.178 45.100 0.005 0.000 0.658 436 G HN 1.320 nan 8.290 nan 0.000 0.499 437 A N 0.902 123.735 122.820 0.021 0.000 2.483 437 A HA 0.543 4.876 4.320 0.022 0.000 0.238 437 A C 0.533 178.143 177.584 0.044 0.000 1.070 437 A CA 1.002 53.064 52.037 0.040 0.000 0.770 437 A CB 0.233 19.265 19.000 0.053 0.000 1.008 437 A HN 0.750 nan 8.150 nan 0.000 0.497 438 E N 0.357 120.594 120.200 0.061 0.000 2.404 438 E HA 0.248 4.612 4.350 0.022 0.000 0.261 438 E C -0.722 175.910 176.600 0.053 0.000 1.074 438 E CA 0.111 56.520 56.400 0.016 0.000 0.917 438 E CB 0.456 30.143 29.700 -0.022 0.000 0.965 438 E HN 0.548 nan 8.360 nan 0.000 0.433 439 T N 4.478 119.012 114.554 -0.033 0.000 2.842 439 T HA 0.309 4.672 4.350 0.022 0.000 0.308 439 T C -0.957 173.729 174.700 -0.024 0.000 1.041 439 T CA -0.453 61.655 62.100 0.013 0.000 0.964 439 T CB -0.113 68.764 68.868 0.016 0.000 0.972 439 T HN 0.225 nan 8.240 nan 0.000 0.460 440 F N 2.459 122.367 119.950 -0.069 0.000 2.411 440 F HA 0.398 4.939 4.527 0.023 0.000 0.350 440 F C 0.031 175.818 175.800 -0.022 0.000 1.114 440 F CA -1.098 56.891 58.000 -0.019 0.000 1.135 440 F CB 0.614 39.512 39.000 -0.170 0.000 1.120 440 F HN 0.508 nan 8.300 nan 0.000 0.495 441 Y N 3.111 123.535 120.300 0.206 0.000 2.717 441 Y HA 0.400 4.963 4.550 0.023 0.000 0.329 441 Y C -0.015 175.994 175.900 0.182 0.000 1.017 441 Y CA -1.200 56.987 58.100 0.145 0.000 1.275 441 Y CB 0.854 39.361 38.460 0.079 0.000 1.109 441 Y HN 0.391 nan 8.280 nan 0.000 0.511 442 V N 0.009 120.088 119.914 0.276 0.000 2.498 442 V HA 0.638 4.771 4.120 0.022 0.000 0.279 442 V C -0.567 175.628 176.094 0.167 0.000 1.048 442 V CA -0.082 62.364 62.300 0.242 0.000 0.967 442 V CB 1.354 33.293 31.823 0.192 0.000 0.988 442 V HN 0.551 nan 8.190 nan 0.000 0.473 456 G N 0.079 108.910 108.800 0.052 0.000 2.554 456 G HA2 0.808 4.781 3.960 0.022 0.000 0.306 456 G HA3 0.808 4.781 3.960 0.022 0.000 0.306 456 G C -1.254 173.717 174.900 0.118 0.000 1.320 456 G CA 0.214 45.320 45.100 0.009 0.000 0.800 456 G HN 1.780 nan 8.290 nan 0.000 0.481 457 Y N -1.841 118.530 120.300 0.118 0.000 2.655 457 Y HA 0.822 5.385 4.550 0.023 0.000 0.336 457 Y C -0.799 175.184 175.900 0.139 0.000 1.154 457 Y CA -1.670 56.535 58.100 0.175 0.000 1.055 457 Y CB 1.691 40.331 38.460 0.300 0.000 1.295 457 Y HN 1.224 nan 8.280 nan 0.000 0.465 458 V N -0.545 119.650 119.914 0.468 0.000 2.752 458 V HA 0.761 4.894 4.120 0.022 0.000 0.302 458 V C -0.531 175.691 176.094 0.214 0.000 1.133 458 V CA -0.132 62.320 62.300 0.253 0.000 0.919 458 V CB 0.736 32.613 31.823 0.090 0.000 1.026 458 V HN 1.353 nan 8.190 nan 0.000 0.429 459 T N 0.331 114.904 114.554 0.032 0.000 2.952 459 T HA 0.378 4.741 4.350 0.022 0.000 0.286 459 T C 1.117 175.781 174.700 -0.059 0.000 1.024 459 T CA -0.038 61.970 62.100 -0.153 0.000 1.029 459 T CB 1.589 70.088 68.868 -0.615 0.000 1.094 459 T HN 0.986 nan 8.240 nan 0.000 0.515 460 N N 1.219 119.908 118.700 -0.019 0.000 2.519 460 N HA -0.148 4.605 4.740 0.022 0.000 0.186 460 N C 0.944 176.430 175.510 -0.040 0.000 1.062 460 N CA 0.565 53.616 53.050 0.002 0.000 0.910 460 N CB -0.229 38.282 38.487 0.041 0.000 0.958 460 N HN 0.667 nan 8.380 nan 0.000 0.445 461 R N -0.527 119.923 120.500 -0.083 0.000 2.552 461 R HA 0.226 4.580 4.340 0.022 0.000 0.314 461 R C 0.810 177.078 176.300 -0.054 0.000 1.041 461 R CA 0.334 56.394 56.100 -0.068 0.000 1.076 461 R CB 0.314 30.565 30.300 -0.082 0.000 1.290 461 R HN 0.348 nan 8.270 nan 0.000 0.563 462 G N 1.219 109.991 108.800 -0.047 0.000 2.284 462 G HA2 -0.294 3.679 3.960 0.022 0.000 0.247 462 G HA3 -0.294 3.679 3.960 0.022 0.000 0.247 462 G C 0.238 175.132 174.900 -0.011 0.000 1.012 462 G CA -0.384 44.699 45.100 -0.028 0.000 0.618 462 G HN 0.199 nan 8.290 nan 0.000 0.521 463 R N 1.179 121.674 120.500 -0.008 0.000 2.583 463 R HA 0.330 4.683 4.340 0.022 0.000 0.274 463 R C 0.447 176.820 176.300 0.122 0.000 0.998 463 R CA 0.818 56.967 56.100 0.082 0.000 1.081 463 R CB 0.133 30.493 30.300 0.100 0.000 0.940 463 R HN 0.701 nan 8.270 nan 0.000 0.413 464 Q N 0.950 120.771 119.800 0.034 0.000 2.462 464 Q HA 0.437 4.790 4.340 0.022 0.000 0.285 464 Q C -0.979 174.783 176.000 -0.396 0.000 1.035 464 Q CA -0.816 54.877 55.803 -0.183 0.000 0.799 464 Q CB 3.005 31.681 28.738 -0.103 0.000 1.452 464 Q HN 0.412 nan 8.270 nan 0.000 0.404 465 K N 1.125 121.161 120.400 -0.607 0.000 2.792 465 K HA 0.162 4.495 4.320 0.022 0.000 0.264 465 K C -1.440 174.961 176.600 -0.331 0.000 1.373 465 K CA -0.147 55.855 56.287 -0.474 0.000 0.940 465 K CB 0.793 32.938 32.500 -0.592 0.000 1.377 465 K HN 0.475 nan 8.250 nan 0.000 0.527 466 V N 1.105 120.907 119.914 -0.186 0.000 2.461 466 V HA 0.718 4.851 4.120 0.022 0.000 0.275 466 V C 0.208 176.264 176.094 -0.062 0.000 1.047 466 V CA -0.407 61.831 62.300 -0.104 0.000 0.955 466 V CB 0.801 32.583 31.823 -0.070 0.000 0.988 466 V HN 0.270 nan 8.190 nan 0.000 0.471 467 V N 2.109 122.003 119.914 -0.033 0.000 3.074 467 V HA 1.012 5.146 4.120 0.022 0.000 0.314 467 V C 0.006 176.102 176.094 0.004 0.000 1.117 467 V CA 0.147 62.441 62.300 -0.010 0.000 1.014 467 V CB 1.953 33.780 31.823 0.006 0.000 1.057 467 V HN 1.203 nan 8.190 nan 0.000 0.438 468 T N 0.853 115.412 114.554 0.008 0.000 2.907 468 T HA 0.891 5.254 4.350 0.022 0.000 0.290 468 T C -0.309 174.402 174.700 0.018 0.000 1.066 468 T CA -0.305 61.802 62.100 0.012 0.000 1.012 468 T CB 1.801 70.674 68.868 0.007 0.000 1.184 468 T HN 1.689 nan 8.240 nan 0.000 0.522 469 L N -1.923 119.311 121.223 0.019 0.000 2.579 469 L HA 0.960 5.313 4.340 0.022 0.000 0.242 469 L C -1.153 175.727 176.870 0.016 0.000 1.115 469 L CA -1.360 53.492 54.840 0.021 0.000 1.066 469 L CB 1.241 43.317 42.059 0.028 0.000 1.588 469 L HN 0.939 nan 8.230 nan 0.000 0.391 470 T N -3.752 110.812 114.554 0.017 0.000 2.916 470 T HA 0.506 4.869 4.350 0.022 0.000 0.305 470 T C -1.232 173.476 174.700 0.013 0.000 1.119 470 T CA -0.323 61.785 62.100 0.013 0.000 1.008 470 T CB 1.497 70.372 68.868 0.011 0.000 1.129 470 T HN 0.749 nan 8.240 nan 0.000 0.480 471 D N 0.142 120.548 120.400 0.010 0.000 3.142 471 D HA -0.084 4.569 4.640 0.022 0.000 0.221 471 D C -0.181 176.125 176.300 0.011 0.000 1.193 471 D CA 1.584 55.589 54.000 0.009 0.000 0.900 471 D CB -0.826 39.978 40.800 0.007 0.000 0.886 471 D HN 0.847 nan 8.370 nan 0.000 0.399 472 T N -0.503 114.057 114.554 0.011 0.000 2.916 472 T HA 0.723 5.087 4.350 0.022 0.000 0.292 472 T C -0.161 174.544 174.700 0.008 0.000 1.064 472 T CA -0.442 61.667 62.100 0.014 0.000 1.011 472 T CB 1.645 70.525 68.868 0.021 0.000 1.152 472 T HN 0.053 nan 8.240 nan 0.000 0.510 473 T N 3.039 117.598 114.554 0.008 0.000 2.945 473 T HA 0.348 4.711 4.350 0.022 0.000 0.286 473 T C 1.399 176.095 174.700 -0.006 0.000 1.025 473 T CA -0.843 61.253 62.100 -0.006 0.000 1.039 473 T CB 1.262 70.121 68.868 -0.016 0.000 1.068 473 T HN 0.598 nan 8.240 nan 0.000 0.497 474 N N 1.041 119.727 118.700 -0.022 0.000 2.069 474 N HA -0.126 4.628 4.740 0.022 0.000 0.191 474 N C 1.908 177.411 175.510 -0.012 0.000 1.031 474 N CA 1.550 54.591 53.050 -0.015 0.000 0.852 474 N CB -0.082 38.389 38.487 -0.027 0.000 1.018 474 N HN 0.596 nan 8.380 nan 0.000 0.423 475 Q N 0.689 120.445 119.800 -0.073 0.000 2.079 475 Q HA -0.078 4.275 4.340 0.022 0.000 0.200 475 Q C 2.035 178.086 176.000 0.085 0.000 0.974 475 Q CA 1.026 56.779 55.803 -0.083 0.000 0.840 475 Q CB -0.088 28.355 28.738 -0.491 0.000 0.898 475 Q HN 0.330 nan 8.270 nan 0.000 0.430 476 K N 0.197 120.629 120.400 0.054 0.000 2.103 476 K HA -0.158 4.175 4.320 0.022 0.000 0.207 476 K C 1.884 178.533 176.600 0.081 0.000 1.048 476 K CA 1.549 57.885 56.287 0.082 0.000 0.930 476 K CB 0.045 32.573 32.500 0.047 0.000 0.716 476 K HN 0.132 nan 8.250 nan 0.000 0.444 477 T N 1.009 115.603 114.554 0.067 0.000 2.821 477 T HA -0.111 4.252 4.350 0.022 0.000 0.267 477 T C 1.338 176.094 174.700 0.094 0.000 1.046 477 T CA 1.488 63.630 62.100 0.070 0.000 1.139 477 T CB -0.111 68.789 68.868 0.053 0.000 0.871 477 T HN 0.409 nan 8.240 nan 0.000 0.454 478 E N 0.639 120.906 120.200 0.112 0.000 2.051 478 E HA -0.098 4.266 4.350 0.022 0.000 0.192 478 E C 2.060 178.738 176.600 0.129 0.000 0.991 478 E CA 0.917 57.397 56.400 0.134 0.000 0.799 478 E CB -0.233 29.575 29.700 0.180 0.000 0.748 478 E HN 0.227 nan 8.360 nan 0.000 0.449 479 L N 0.930 122.234 121.223 0.134 0.000 2.083 479 L HA -0.204 4.149 4.340 0.022 0.000 0.209 479 L C 2.446 179.381 176.870 0.109 0.000 1.083 479 L CA 1.494 56.389 54.840 0.092 0.000 0.752 479 L CB -0.704 41.394 42.059 0.066 0.000 0.899 479 L HN 0.086 nan 8.230 nan 0.000 0.433 480 Q N -0.209 119.660 119.800 0.115 0.000 2.014 480 Q HA -0.235 4.118 4.340 0.022 0.000 0.207 480 Q C 2.249 178.357 176.000 0.181 0.000 0.993 480 Q CA 2.347 58.240 55.803 0.150 0.000 0.850 480 Q CB -0.481 28.326 28.738 0.115 0.000 0.916 480 Q HN 0.456 nan 8.270 nan 0.000 0.417 481 A N 0.480 123.386 122.820 0.143 0.000 1.852 481 A HA -0.258 4.075 4.320 0.022 0.000 0.217 481 A C 2.158 179.815 177.584 0.122 0.000 1.215 481 A CA 2.140 54.267 52.037 0.150 0.000 0.641 481 A CB -1.286 17.799 19.000 0.141 0.000 0.838 481 A HN 0.531 nan 8.150 nan 0.000 0.450 482 I N -1.889 118.734 120.570 0.090 0.000 2.181 482 I HA -0.365 3.818 4.170 0.022 0.000 0.247 482 I C 2.505 178.626 176.117 0.008 0.000 1.081 482 I CA 2.369 63.683 61.300 0.024 0.000 1.340 482 I CB -0.673 37.341 38.000 0.023 0.000 1.036 482 I HN 0.574 nan 8.210 nan 0.000 0.417 483 Y N 1.517 121.783 120.300 -0.057 0.000 2.070 483 Y HA -0.298 4.264 4.550 0.021 0.000 0.280 483 Y C 2.389 178.239 175.900 -0.084 0.000 1.148 483 Y CA 1.697 59.754 58.100 -0.072 0.000 1.125 483 Y CB -0.714 37.725 38.460 -0.036 0.000 0.975 483 Y HN 0.039 nan 8.280 nan 0.000 0.492 484 L N 0.638 121.789 121.223 -0.119 0.000 2.081 484 L HA -0.194 4.159 4.340 0.022 0.000 0.212 484 L C 2.471 179.167 176.870 -0.291 0.000 1.080 484 L CA 2.167 56.915 54.840 -0.153 0.000 0.754 484 L CB -1.454 40.691 42.059 0.143 0.000 0.893 484 L HN 0.337 nan 8.230 nan 0.000 0.433 485 A N -0.688 121.918 122.820 -0.356 0.000 1.865 485 A HA -0.208 4.125 4.320 0.022 0.000 0.217 485 A C 2.271 179.290 177.584 -0.942 0.000 1.191 485 A CA 2.112 53.623 52.037 -0.876 0.000 0.623 485 A CB -0.922 17.723 19.000 -0.593 0.000 0.826 485 A HN 0.479 nan 8.150 nan 0.000 0.444 486 L N -0.852 120.040 121.223 -0.552 0.000 2.012 486 L HA -0.264 4.090 4.340 0.022 0.000 0.210 486 L C 2.944 179.560 176.870 -0.424 0.000 1.073 486 L CA 1.452 56.035 54.840 -0.429 0.000 0.748 486 L CB -0.723 41.179 42.059 -0.262 0.000 0.891 486 L HN 0.447 nan 8.230 nan 0.000 0.431 487 Q N 0.441 119.948 119.800 -0.489 0.000 1.914 487 Q HA -0.282 4.071 4.340 0.022 0.000 0.222 487 Q C 1.742 177.579 176.000 -0.271 0.000 1.031 487 Q CA 2.330 57.879 55.803 -0.423 0.000 0.886 487 Q CB -0.648 27.797 28.738 -0.488 0.000 0.982 487 Q HN 0.546 nan 8.270 nan 0.000 0.417 488 D N 0.460 120.708 120.400 -0.253 0.000 2.371 488 D HA -0.025 4.629 4.640 0.022 0.000 0.221 488 D C 0.842 177.098 176.300 -0.073 0.000 0.986 488 D CA 0.392 54.332 54.000 -0.100 0.000 0.899 488 D CB -0.119 40.722 40.800 0.068 0.000 0.902 488 D HN 0.188 nan 8.370 nan 0.000 0.530 489 S N -0.680 114.855 115.700 -0.275 0.000 2.669 489 S HA 0.611 5.094 4.470 0.022 0.000 0.270 489 S C 0.848 175.425 174.600 -0.037 0.000 1.225 489 S CA -0.606 57.525 58.200 -0.116 0.000 0.991 489 S CB 1.773 64.724 63.200 -0.416 0.000 0.987 489 S HN 0.101 nan 8.310 nan 0.000 0.552 490 G N -0.507 108.314 108.800 0.035 0.000 2.531 490 G HA2 0.435 4.408 3.960 0.022 0.000 0.253 490 G HA3 0.435 4.408 3.960 0.022 0.000 0.253 490 G C 0.389 175.289 174.900 -0.000 0.000 1.439 490 G CA -0.793 44.319 45.100 0.020 0.000 1.056 490 G HN 0.552 nan 8.290 nan 0.000 0.555 491 L N -0.294 120.935 121.223 0.010 0.000 2.265 491 L HA 0.118 4.471 4.340 0.022 0.000 0.215 491 L C 1.035 177.913 176.870 0.014 0.000 1.117 491 L CA 1.323 56.168 54.840 0.008 0.000 0.782 491 L CB -0.326 41.742 42.059 0.016 0.000 0.914 491 L HN 0.455 nan 8.230 nan 0.000 0.441 492 E N -1.069 119.146 120.200 0.025 0.000 2.244 492 E HA 0.536 4.899 4.350 0.022 0.000 0.260 492 E C -1.304 175.327 176.600 0.052 0.000 0.884 492 E CA -0.423 55.998 56.400 0.036 0.000 0.777 492 E CB 2.209 31.933 29.700 0.040 0.000 1.197 492 E HN -0.151 nan 8.360 nan 0.000 0.416 493 V N 0.959 120.901 119.914 0.047 0.000 2.914 493 V HA 0.538 4.671 4.120 0.022 0.000 0.314 493 V C -0.398 175.755 176.094 0.098 0.000 1.084 493 V CA -1.173 61.170 62.300 0.071 0.000 0.963 493 V CB 2.124 33.928 31.823 -0.033 0.000 1.025 493 V HN 0.562 nan 8.190 nan 0.000 0.432 494 N N 2.381 121.164 118.700 0.138 0.000 2.407 494 N HA 0.675 5.428 4.740 0.022 0.000 0.277 494 N C -1.263 174.305 175.510 0.097 0.000 0.995 494 N CA -0.209 52.934 53.050 0.154 0.000 0.903 494 N CB 2.365 40.933 38.487 0.134 0.000 1.218 494 N HN 0.679 nan 8.380 nan 0.000 0.487 495 I N 1.604 122.192 120.570 0.031 0.000 2.474 495 I HA 0.427 4.611 4.170 0.022 0.000 0.294 495 I C -0.348 175.723 176.117 -0.076 0.000 1.005 495 I CA -1.000 60.286 61.300 -0.023 0.000 1.113 495 I CB 2.179 40.144 38.000 -0.058 0.000 1.289 495 I HN -0.034 nan 8.210 nan 0.000 0.436 496 V N 4.327 124.162 119.914 -0.130 0.000 2.540 496 V HA 0.635 4.768 4.120 0.022 0.000 0.302 496 V C -0.176 175.894 176.094 -0.041 0.000 1.035 496 V CA -0.338 61.868 62.300 -0.156 0.000 0.873 496 V CB 1.933 33.493 31.823 -0.439 0.000 0.992 496 V HN 0.825 nan 8.190 nan 0.000 0.428 497 T N 1.200 115.756 114.554 0.004 0.000 2.843 497 T HA 0.387 4.750 4.350 0.022 0.000 0.302 497 T C -0.241 174.469 174.700 0.017 0.000 1.232 497 T CA -0.135 61.999 62.100 0.057 0.000 1.009 497 T CB 1.946 70.879 68.868 0.110 0.000 1.254 497 T HN 0.861 nan 8.240 nan 0.000 0.504 498 D N 0.210 120.636 120.400 0.044 0.000 2.417 498 D HA 0.138 4.791 4.640 0.022 0.000 0.207 498 D C 0.853 177.404 176.300 0.418 0.000 1.075 498 D CA -0.000 53.985 54.000 -0.025 0.000 0.851 498 D CB -0.139 40.633 40.800 -0.047 0.000 0.976 498 D HN 0.303 nan 8.370 nan 0.000 0.505 499 S N 1.603 117.512 115.700 0.348 0.000 2.457 499 S HA -0.010 4.473 4.470 0.022 0.000 0.294 499 S C 1.424 176.229 174.600 0.342 0.000 1.201 499 S CA -0.476 57.922 58.200 0.330 0.000 1.112 499 S CB 0.525 63.870 63.200 0.241 0.000 1.018 499 S HN 0.214 nan 8.310 nan 0.000 0.511 500 Q N 5.531 125.471 119.800 0.234 0.000 2.297 500 Q HA -0.164 4.189 4.340 0.022 0.000 0.204 500 Q C 1.354 177.332 176.000 -0.037 0.000 0.962 500 Q CA 1.277 56.978 55.803 -0.169 0.000 0.879 500 Q CB -0.862 27.650 28.738 -0.377 0.000 0.947 500 Q HN 0.884 nan 8.270 nan 0.000 0.462 501 Y N 2.034 122.320 120.300 -0.024 0.000 2.084 501 Y HA -0.027 4.537 4.550 0.023 0.000 0.279 501 Y C 2.618 178.520 175.900 0.004 0.000 1.119 501 Y CA 2.135 60.231 58.100 -0.006 0.000 1.101 501 Y CB -0.897 37.577 38.460 0.025 0.000 0.989 501 Y HN 0.126 nan 8.280 nan 0.000 0.484 502 A N 1.522 124.265 122.820 -0.129 0.000 1.958 502 A HA -0.228 4.105 4.320 0.022 0.000 0.221 502 A C 2.390 179.867 177.584 -0.177 0.000 1.178 502 A CA 1.939 53.838 52.037 -0.229 0.000 0.642 502 A CB -1.353 17.649 19.000 0.002 0.000 0.816 502 A HN 0.652 nan 8.150 nan 0.000 0.453 503 L N -0.277 120.899 121.223 -0.078 0.000 1.970 503 L HA -0.154 4.200 4.340 0.022 0.000 0.212 503 L C 2.468 179.281 176.870 -0.095 0.000 1.071 503 L CA 2.685 57.486 54.840 -0.065 0.000 0.751 503 L CB -1.713 40.313 42.059 -0.055 0.000 0.889 503 L HN 0.411 nan 8.230 nan 0.000 0.432 504 G N 0.331 109.055 108.800 -0.126 0.000 2.476 504 G HA2 -0.301 3.672 3.960 0.022 0.000 0.218 504 G HA3 -0.301 3.672 3.960 0.022 0.000 0.218 504 G C 1.690 176.563 174.900 -0.044 0.000 1.164 504 G CA 1.163 46.214 45.100 -0.082 0.000 0.768 504 G HN 0.464 nan 8.290 nan 0.000 0.560 505 I N 0.502 120.974 120.570 -0.164 0.000 2.091 505 I HA -0.210 3.973 4.170 0.022 0.000 0.239 505 I C 2.742 178.811 176.117 -0.081 0.000 1.061 505 I CA 1.255 62.443 61.300 -0.185 0.000 1.317 505 I CB -0.278 37.440 38.000 -0.470 0.000 1.031 505 I HN 0.160 nan 8.210 nan 0.000 0.401 506 I N 0.086 120.607 120.570 -0.082 0.000 2.315 506 I HA -0.273 3.910 4.170 0.022 0.000 0.248 506 I C 2.475 178.647 176.117 0.091 0.000 1.117 506 I CA 1.148 62.455 61.300 0.013 0.000 1.404 506 I CB -0.436 37.552 38.000 -0.019 0.000 1.071 506 I HN 0.328 nan 8.210 nan 0.000 0.419 507 Q N 0.561 120.396 119.800 0.059 0.000 2.364 507 Q HA -0.136 4.217 4.340 0.022 0.000 0.209 507 Q C 2.255 178.352 176.000 0.162 0.000 0.977 507 Q CA 1.353 57.210 55.803 0.091 0.000 0.885 507 Q CB -0.116 28.656 28.738 0.057 0.000 0.941 507 Q HN 0.583 nan 8.270 nan 0.000 0.464 508 A N 0.491 123.424 122.820 0.189 0.000 2.123 508 A HA -0.088 4.245 4.320 0.022 0.000 0.214 508 A C 0.544 178.241 177.584 0.190 0.000 1.152 508 A CA 0.129 52.330 52.037 0.274 0.000 0.728 508 A CB 0.103 19.281 19.000 0.296 0.000 0.814 508 A HN 0.416 nan 8.150 nan 0.000 0.464 509 Q N -0.974 118.923 119.800 0.161 0.000 2.453 509 Q HA -0.124 4.229 4.340 0.022 0.000 0.330 509 Q C -2.324 173.689 176.000 0.022 0.000 1.417 509 Q CA 0.436 56.282 55.803 0.072 0.000 0.902 509 Q CB -1.836 26.802 28.738 -0.165 0.000 1.154 509 Q HN 0.615 nan 8.270 nan 0.000 0.395 510 P HA 0.020 nan 4.420 nan 0.000 0.274 510 P C -0.099 177.287 177.300 0.143 0.000 1.237 510 P CA 0.275 63.443 63.100 0.114 0.000 0.793 510 P CB 0.795 32.569 31.700 0.122 0.000 0.977 511 D N -0.962 119.481 120.400 0.073 0.000 2.479 511 D HA 0.040 4.693 4.640 0.022 0.000 0.216 511 D C 0.209 176.479 176.300 -0.049 0.000 1.110 511 D CA 0.290 54.298 54.000 0.014 0.000 0.841 511 D CB 0.121 40.893 40.800 -0.047 0.000 1.040 511 D HN 0.513 nan 8.370 nan 0.000 0.505 512 Q N -1.064 118.744 119.800 0.014 0.000 2.379 512 Q HA 0.715 5.068 4.340 0.022 0.000 0.278 512 Q C -1.046 175.000 176.000 0.076 0.000 1.068 512 Q CA -1.033 54.778 55.803 0.012 0.000 0.816 512 Q CB 2.486 31.229 28.738 0.009 0.000 1.387 512 Q HN -0.037 nan 8.270 nan 0.000 0.413 513 S N -0.325 115.418 115.700 0.072 0.000 2.643 513 S HA 0.258 4.741 4.470 0.022 0.000 0.270 513 S C -0.405 174.239 174.600 0.073 0.000 1.166 513 S CA -0.463 57.822 58.200 0.142 0.000 0.815 513 S CB 1.646 65.012 63.200 0.276 0.000 1.139 513 S HN 0.685 nan 8.310 nan 0.000 0.472 514 E N 1.060 121.301 120.200 0.069 0.000 2.102 514 E HA 0.070 4.433 4.350 0.022 0.000 0.190 514 E C 0.709 177.331 176.600 0.037 0.000 0.971 514 E CA 0.478 56.896 56.400 0.029 0.000 0.821 514 E CB -0.414 29.290 29.700 0.007 0.000 0.777 514 E HN 0.477 nan 8.360 nan 0.000 0.460 515 S N 2.762 118.509 115.700 0.078 0.000 2.466 515 S HA -0.029 4.454 4.470 0.022 0.000 0.286 515 S C 1.384 175.988 174.600 0.007 0.000 1.221 515 S CA -0.406 57.829 58.200 0.059 0.000 1.091 515 S CB 0.432 63.701 63.200 0.116 0.000 0.956 515 S HN 0.129 nan 8.310 nan 0.000 0.501 516 E N 6.434 126.620 120.200 -0.023 0.000 2.049 516 E HA -0.248 4.115 4.350 0.022 0.000 0.198 516 E C 1.936 178.466 176.600 -0.116 0.000 1.007 516 E CA 1.292 57.655 56.400 -0.061 0.000 0.809 516 E CB -0.902 28.762 29.700 -0.060 0.000 0.749 516 E HN 0.731 nan 8.360 nan 0.000 0.450 517 L N 0.814 121.960 121.223 -0.128 0.000 1.976 517 L HA -0.266 4.087 4.340 0.022 0.000 0.223 517 L C 2.773 179.500 176.870 -0.238 0.000 1.081 517 L CA 2.179 56.883 54.840 -0.226 0.000 0.784 517 L CB -0.387 41.587 42.059 -0.142 0.000 0.896 517 L HN 0.051 nan 8.230 nan 0.000 0.438 518 V N 0.249 120.086 119.914 -0.129 0.000 2.282 518 V HA -0.375 3.758 4.120 0.022 0.000 0.249 518 V C 2.247 178.268 176.094 -0.122 0.000 1.057 518 V CA 2.333 64.559 62.300 -0.124 0.000 1.032 518 V CB -0.891 30.878 31.823 -0.091 0.000 0.645 518 V HN 0.552 nan 8.190 nan 0.000 0.447 519 N N -0.348 118.294 118.700 -0.097 0.000 2.272 519 N HA -0.218 4.536 4.740 0.022 0.000 0.185 519 N C 1.894 177.331 175.510 -0.122 0.000 1.014 519 N CA 1.513 54.505 53.050 -0.095 0.000 0.870 519 N CB -0.114 38.326 38.487 -0.078 0.000 0.975 519 N HN 0.663 nan 8.380 nan 0.000 0.433 520 Q N 0.651 120.344 119.800 -0.178 0.000 1.994 520 Q HA 0.024 4.377 4.340 0.022 0.000 0.198 520 Q C 2.281 178.239 176.000 -0.071 0.000 0.976 520 Q CA 0.822 56.520 55.803 -0.176 0.000 0.828 520 Q CB -0.054 28.404 28.738 -0.467 0.000 0.894 520 Q HN 0.332 nan 8.270 nan 0.000 0.432 521 I N 1.040 121.537 120.570 -0.122 0.000 2.145 521 I HA -0.358 3.826 4.170 0.022 0.000 0.244 521 I C 2.311 178.373 176.117 -0.092 0.000 1.075 521 I CA 1.397 62.701 61.300 0.007 0.000 1.332 521 I CB -0.516 37.455 38.000 -0.048 0.000 1.033 521 I HN 0.264 nan 8.210 nan 0.000 0.410 522 I N 0.375 120.869 120.570 -0.128 0.000 2.194 522 I HA -0.325 3.858 4.170 0.022 0.000 0.246 522 I C 2.619 178.629 176.117 -0.178 0.000 1.093 522 I CA 1.533 62.731 61.300 -0.171 0.000 1.355 522 I CB -0.457 37.496 38.000 -0.079 0.000 1.046 522 I HN 0.269 nan 8.210 nan 0.000 0.413 523 E N 0.781 120.915 120.200 -0.109 0.000 2.058 523 E HA -0.253 4.110 4.350 0.022 0.000 0.194 523 E C 2.198 178.760 176.600 -0.064 0.000 0.997 523 E CA 1.513 57.867 56.400 -0.076 0.000 0.801 523 E CB -0.088 29.590 29.700 -0.038 0.000 0.746 523 E HN 0.310 nan 8.360 nan 0.000 0.450 524 Q N 0.038 119.811 119.800 -0.045 0.000 2.045 524 Q HA -0.170 4.183 4.340 0.022 0.000 0.206 524 Q C 2.527 178.452 176.000 -0.126 0.000 0.991 524 Q CA 1.531 57.295 55.803 -0.064 0.000 0.851 524 Q CB -0.656 28.051 28.738 -0.051 0.000 0.911 524 Q HN 0.391 nan 8.270 nan 0.000 0.418 525 L N 0.179 121.262 121.223 -0.233 0.000 2.013 525 L HA -0.222 4.131 4.340 0.022 0.000 0.212 525 L C 2.458 179.176 176.870 -0.254 0.000 1.073 525 L CA 1.116 55.729 54.840 -0.377 0.000 0.753 525 L CB -0.633 40.901 42.059 -0.874 0.000 0.890 525 L HN 0.204 nan 8.230 nan 0.000 0.432 526 I N -0.546 119.926 120.570 -0.163 0.000 2.454 526 I HA -0.262 3.922 4.170 0.022 0.000 0.254 526 I C 2.486 178.657 176.117 0.088 0.000 1.156 526 I CA 1.008 62.367 61.300 0.097 0.000 1.433 526 I CB -0.239 37.864 38.000 0.173 0.000 1.082 526 I HN 0.183 nan 8.210 nan 0.000 0.432 527 K N 1.113 121.524 120.400 0.018 0.000 2.044 527 K HA 0.014 4.347 4.320 0.022 0.000 0.204 527 K C 0.738 177.348 176.600 0.016 0.000 1.049 527 K CA 0.755 57.056 56.287 0.023 0.000 0.945 527 K CB -0.148 32.350 32.500 -0.002 0.000 0.724 527 K HN -0.013 nan 8.250 nan 0.000 0.440 528 K N 0.963 121.355 120.400 -0.014 0.000 2.505 528 K HA -0.147 4.186 4.320 0.022 0.000 0.272 528 K C 1.100 177.716 176.600 0.027 0.000 0.963 528 K CA 0.509 56.791 56.287 -0.007 0.000 0.932 528 K CB 0.310 32.792 32.500 -0.031 0.000 0.924 528 K HN 0.051 nan 8.250 nan 0.000 0.520 529 E N 0.878 121.095 120.200 0.028 0.000 2.201 529 E HA 0.050 4.413 4.350 0.022 0.000 0.193 529 E C -0.498 176.133 176.600 0.052 0.000 0.957 529 E CA 1.231 57.656 56.400 0.041 0.000 0.858 529 E CB 0.550 30.270 29.700 0.033 0.000 0.816 529 E HN 0.366 nan 8.360 nan 0.000 0.475 530 K N -0.407 120.022 120.400 0.049 0.000 2.543 530 K HA 0.473 4.806 4.320 0.022 0.000 0.255 530 K C -1.745 174.894 176.600 0.065 0.000 0.934 530 K CA -0.709 55.617 56.287 0.065 0.000 0.810 530 K CB 2.931 35.469 32.500 0.062 0.000 1.315 530 K HN -0.211 nan 8.250 nan 0.000 0.433 531 V N 2.668 122.634 119.914 0.087 0.000 2.569 531 V HA 0.293 4.426 4.120 0.022 0.000 0.301 531 V C -1.575 174.598 176.094 0.131 0.000 1.044 531 V CA -0.942 61.403 62.300 0.075 0.000 0.874 531 V CB 1.473 33.303 31.823 0.012 0.000 1.002 531 V HN 0.726 nan 8.190 nan 0.000 0.424 532 Y N 5.502 125.808 120.300 0.011 0.000 2.334 532 Y HA 0.757 5.320 4.550 0.021 0.000 0.336 532 Y C -0.891 175.013 175.900 0.008 0.000 0.960 532 Y CA -1.012 57.098 58.100 0.017 0.000 1.164 532 Y CB 1.695 40.162 38.460 0.012 0.000 1.155 532 Y HN 0.636 nan 8.280 nan 0.000 0.478 533 L N 6.196 127.080 121.223 -0.565 0.000 2.287 533 L HA 0.876 5.229 4.340 0.022 0.000 0.287 533 L C -0.955 175.574 176.870 -0.570 0.000 1.022 533 L CA -0.272 54.329 54.840 -0.398 0.000 0.814 533 L CB 0.894 42.833 42.059 -0.200 0.000 1.217 533 L HN 0.739 nan 8.230 nan 0.000 0.420 534 A N 4.304 126.941 122.820 -0.306 0.000 2.435 534 A HA 0.664 4.997 4.320 0.022 0.000 0.304 534 A C -1.974 175.649 177.584 0.066 0.000 1.064 534 A CA -0.568 51.391 52.037 -0.130 0.000 0.727 534 A CB 0.852 19.858 19.000 0.009 0.000 1.284 534 A HN 0.776 nan 8.150 nan 0.000 0.415 535 W N 2.168 123.438 121.300 -0.051 0.000 2.578 535 W HA 0.628 5.301 4.660 0.022 0.000 0.346 535 W C -0.777 175.755 176.519 0.021 0.000 1.075 535 W CA -0.266 57.071 57.345 -0.013 0.000 1.233 535 W CB 1.776 31.229 29.460 -0.012 0.000 1.358 535 W HN 0.993 nan 8.180 nan 0.000 0.574 536 V N 2.692 121.976 119.914 -1.050 0.000 3.049 536 V HA 0.663 4.796 4.120 0.022 0.000 0.309 536 V C -2.718 172.512 176.094 -1.441 0.000 1.148 536 V CA -2.934 58.767 62.300 -0.999 0.000 0.990 536 V CB 1.333 32.924 31.823 -0.387 0.000 1.039 536 V HN 0.528 nan 8.190 nan 0.000 0.430 537 P HA 0.186 nan 4.420 nan 0.000 0.270 537 P C 0.684 177.821 177.300 -0.271 0.000 1.216 537 P CA 1.101 63.863 63.100 -0.563 0.000 0.788 537 P CB 0.350 31.901 31.700 -0.249 0.000 0.883 538 A N 2.103 124.896 122.820 -0.045 0.000 3.154 538 A HA -0.108 4.225 4.320 0.022 0.000 0.157 538 A C 0.566 178.152 177.584 0.003 0.000 0.966 538 A CA 1.084 53.140 52.037 0.031 0.000 1.076 538 A CB -1.860 17.268 19.000 0.213 0.000 0.868 538 A HN 0.665 nan 8.150 nan 0.000 0.549 539 H N 0.000 119.065 119.070 -0.009 0.000 2.539 539 H HA 0.000 4.569 4.556 0.022 0.000 0.296 539 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 539 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496