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 1vrt_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 0.000 177.512 177.300 0.353 0.000 1.155 4 P CA 0.000 63.233 63.100 0.221 0.000 0.800 4 P CB 0.000 31.781 31.700 0.135 0.000 0.726 5 I N 0.984 121.741 120.570 0.312 0.000 2.416 5 I HA 0.322 4.503 4.170 0.018 0.000 0.288 5 I C 0.673 176.861 176.117 0.119 0.000 1.051 5 I CA 0.012 61.424 61.300 0.188 0.000 1.375 5 I CB 0.547 38.584 38.000 0.062 0.000 1.407 5 I HN 0.473 nan 8.210 nan 0.000 0.516 6 E N 4.656 124.911 120.200 0.091 0.000 2.467 6 E HA -0.018 4.343 4.350 0.018 0.000 0.264 6 E C -0.600 176.031 176.600 0.053 0.000 1.020 6 E CA 0.509 56.950 56.400 0.068 0.000 0.945 6 E CB 0.405 30.135 29.700 0.051 0.000 0.942 6 E HN 0.706 nan 8.360 nan 0.000 0.449 7 T N 3.716 118.305 114.554 0.058 0.000 2.869 7 T HA 0.297 4.658 4.350 0.018 0.000 0.295 7 T C -0.773 173.958 174.700 0.053 0.000 0.987 7 T CA -0.611 61.525 62.100 0.059 0.000 1.109 7 T CB 0.625 69.535 68.868 0.070 0.000 0.932 7 T HN 0.299 nan 8.240 nan 0.000 0.518 8 V N 8.131 128.077 119.914 0.053 0.000 2.432 8 V HA 0.309 4.439 4.120 0.018 0.000 0.275 8 V C -1.795 174.351 176.094 0.087 0.000 1.043 8 V CA -1.862 60.476 62.300 0.063 0.000 0.925 8 V CB 1.179 33.039 31.823 0.061 0.000 0.985 8 V HN 0.748 nan 8.190 nan 0.000 0.466 9 P HA 0.222 nan 4.420 nan 0.000 0.271 9 P C -0.832 176.520 177.300 0.087 0.000 1.233 9 P CA 0.113 63.264 63.100 0.085 0.000 0.764 9 P CB 1.109 32.849 31.700 0.066 0.000 0.825 10 V N 4.323 124.278 119.914 0.069 0.000 2.815 10 V HA 0.537 4.668 4.120 0.018 0.000 0.314 10 V C 0.359 176.478 176.094 0.042 0.000 1.064 10 V CA -0.622 61.665 62.300 -0.022 0.000 0.952 10 V CB 2.139 33.814 31.823 -0.246 0.000 1.020 10 V HN 0.465 nan 8.190 nan 0.000 0.439 11 K N 2.100 122.502 120.400 0.004 0.000 2.480 11 K HA 0.736 5.066 4.320 0.018 0.000 0.258 11 K C -1.547 175.113 176.600 0.100 0.000 0.990 11 K CA -0.838 55.518 56.287 0.116 0.000 0.857 11 K CB 2.524 35.047 32.500 0.040 0.000 1.384 11 K HN 0.433 nan 8.250 nan 0.000 0.446 12 L N 1.669 122.941 121.223 0.082 0.000 2.360 12 L HA 0.392 4.742 4.340 0.018 0.000 0.271 12 L C 0.081 176.939 176.870 -0.020 0.000 1.057 12 L CA -0.827 54.018 54.840 0.008 0.000 0.803 12 L CB 0.904 42.865 42.059 -0.163 0.000 1.207 12 L HN 0.379 nan 8.230 nan 0.000 0.445 13 K N 2.693 123.078 120.400 -0.025 0.000 2.527 13 K HA 0.049 4.379 4.320 0.018 0.000 0.278 13 K C -2.167 174.423 176.600 -0.017 0.000 0.981 13 K CA -1.185 55.085 56.287 -0.028 0.000 1.009 13 K CB -0.146 32.342 32.500 -0.021 0.000 0.895 13 K HN 0.338 nan 8.250 nan 0.000 0.493 14 P HA -0.125 nan 4.420 nan 0.000 0.263 14 P C 0.297 177.601 177.300 0.007 0.000 1.175 14 P CA 0.567 63.667 63.100 -0.000 0.000 0.761 14 P CB 0.346 32.044 31.700 -0.002 0.000 0.794 15 G N 1.778 110.587 108.800 0.015 0.000 2.272 15 G HA2 -0.236 3.734 3.960 0.018 0.000 0.280 15 G HA3 -0.236 3.734 3.960 0.018 0.000 0.280 15 G C -0.259 174.655 174.900 0.023 0.000 1.067 15 G CA 0.202 45.315 45.100 0.022 0.000 0.902 15 G HN 0.592 nan 8.290 nan 0.000 0.500 16 M N -0.523 119.088 119.600 0.019 0.000 2.484 16 M HA 0.523 5.013 4.480 0.018 0.000 0.289 16 M C -1.204 175.104 176.300 0.013 0.000 1.206 16 M CA -0.808 54.501 55.300 0.014 0.000 0.892 16 M CB 2.028 34.625 32.600 -0.005 0.000 1.712 16 M HN 0.123 nan 8.290 nan 0.000 0.462 17 D N 0.694 121.122 120.400 0.046 0.000 2.392 17 D HA 0.645 5.295 4.640 0.018 0.000 0.246 17 D C -0.184 176.140 176.300 0.040 0.000 1.013 17 D CA 0.028 54.100 54.000 0.120 0.000 0.993 17 D CB 1.785 42.720 40.800 0.226 0.000 1.219 17 D HN 0.716 nan 8.370 nan 0.000 0.538 18 G N 0.540 109.364 108.800 0.041 0.000 2.636 18 G HA2 0.310 4.280 3.960 0.018 0.000 0.246 18 G HA3 0.310 4.280 3.960 0.018 0.000 0.246 18 G C -2.213 172.821 174.900 0.223 0.000 1.216 18 G CA -0.779 44.182 45.100 -0.233 0.000 0.854 18 G HN 0.381 nan 8.290 nan 0.000 0.572 19 P HA 0.229 nan 4.420 nan 0.000 0.271 19 P C -0.840 176.626 177.300 0.277 0.000 1.216 19 P CA -0.165 63.056 63.100 0.203 0.000 0.776 19 P CB 1.244 33.041 31.700 0.160 0.000 0.881 20 K N 2.278 122.785 120.400 0.178 0.000 2.679 20 K HA 0.372 4.703 4.320 0.018 0.000 0.188 20 K C -1.019 175.615 176.600 0.056 0.000 1.055 20 K CA -0.585 55.771 56.287 0.116 0.000 1.006 20 K CB 0.508 33.055 32.500 0.078 0.000 1.317 20 K HN 0.284 nan 8.250 nan 0.000 0.584 21 V N 1.196 121.130 119.914 0.033 0.000 2.680 21 V HA 0.490 4.621 4.120 0.018 0.000 0.309 21 V C -0.817 175.230 176.094 -0.078 0.000 1.052 21 V CA -0.948 61.343 62.300 -0.015 0.000 0.908 21 V CB 1.644 33.460 31.823 -0.012 0.000 1.001 21 V HN 0.506 nan 8.190 nan 0.000 0.431 22 K N 4.043 124.394 120.400 -0.081 0.000 2.416 22 K HA 0.166 4.497 4.320 0.018 0.000 0.283 22 K C -0.057 176.383 176.600 -0.268 0.000 1.037 22 K CA -0.146 56.074 56.287 -0.111 0.000 0.995 22 K CB 0.750 33.227 32.500 -0.038 0.000 0.938 22 K HN 0.902 nan 8.250 nan 0.000 0.475 23 Q N 5.287 124.936 119.800 -0.251 0.000 2.313 23 Q HA 0.028 4.379 4.340 0.018 0.000 0.266 23 Q C -0.913 174.947 176.000 -0.235 0.000 0.989 23 Q CA -0.029 55.552 55.803 -0.370 0.000 0.890 23 Q CB 0.485 29.117 28.738 -0.178 0.000 1.200 23 Q HN 0.360 nan 8.270 nan 0.000 0.396 24 W N 4.554 125.841 121.300 -0.022 0.000 2.150 24 W HA 0.282 4.952 4.660 0.018 0.000 0.341 24 W C -2.035 174.479 176.519 -0.009 0.000 1.276 24 W CA -2.302 55.025 57.345 -0.029 0.000 1.238 24 W CB -0.659 28.764 29.460 -0.062 0.000 1.128 24 W HN 0.567 nan 8.180 nan 0.000 0.581 25 P HA 0.037 nan 4.420 nan 0.000 0.267 25 P C 0.451 177.839 177.300 0.146 0.000 1.209 25 P CA 0.418 63.599 63.100 0.137 0.000 0.763 25 P CB 0.643 32.402 31.700 0.099 0.000 0.816 26 L N 2.123 123.413 121.223 0.111 0.000 2.721 26 L HA 0.487 4.837 4.340 0.018 0.000 0.154 26 L C 0.560 177.472 176.870 0.070 0.000 1.831 26 L CA -0.087 54.815 54.840 0.102 0.000 2.816 26 L CB 0.104 42.210 42.059 0.079 0.000 3.008 26 L HN 0.257 nan 8.230 nan 0.000 0.696 27 T N -1.153 113.429 114.554 0.047 0.000 3.041 27 T HA 0.049 4.409 4.350 0.018 0.000 0.321 27 T C 0.385 175.099 174.700 0.024 0.000 1.184 27 T CA -0.569 61.558 62.100 0.045 0.000 1.050 27 T CB 2.127 71.035 68.868 0.066 0.000 1.159 27 T HN 0.570 nan 8.240 nan 0.000 0.469 28 E N 2.056 122.272 120.200 0.028 0.000 2.136 28 E HA -0.293 4.068 4.350 0.018 0.000 0.202 28 E C 1.619 178.228 176.600 0.015 0.000 1.019 28 E CA 2.082 58.493 56.400 0.019 0.000 0.819 28 E CB 0.102 29.817 29.700 0.026 0.000 0.739 28 E HN 0.790 nan 8.360 nan 0.000 0.458 29 E N 0.550 120.776 120.200 0.044 0.000 2.038 29 E HA -0.240 4.121 4.350 0.018 0.000 0.195 29 E C 2.018 178.593 176.600 -0.042 0.000 1.000 29 E CA 1.499 57.946 56.400 0.079 0.000 0.803 29 E CB -0.012 29.794 29.700 0.175 0.000 0.750 29 E HN 0.200 nan 8.360 nan 0.000 0.448 30 K N 0.096 120.423 120.400 -0.122 0.000 2.148 30 K HA -0.033 4.298 4.320 0.018 0.000 0.204 30 K C 2.211 178.638 176.600 -0.289 0.000 1.050 30 K CA 1.017 57.071 56.287 -0.387 0.000 0.942 30 K CB -0.023 32.333 32.500 -0.240 0.000 0.724 30 K HN 0.262 nan 8.250 nan 0.000 0.446 31 I N 1.092 121.585 120.570 -0.129 0.000 2.315 31 I HA -0.275 3.905 4.170 0.018 0.000 0.248 31 I C 1.996 178.059 176.117 -0.091 0.000 1.117 31 I CA 1.236 62.489 61.300 -0.079 0.000 1.404 31 I CB -0.146 37.837 38.000 -0.028 0.000 1.071 31 I HN 0.118 nan 8.210 nan 0.000 0.419 32 K N 1.082 121.428 120.400 -0.089 0.000 2.009 32 K HA -0.187 4.144 4.320 0.018 0.000 0.210 32 K C 2.305 178.841 176.600 -0.106 0.000 1.049 32 K CA 1.756 58.008 56.287 -0.060 0.000 0.929 32 K CB -0.361 32.134 32.500 -0.009 0.000 0.714 32 K HN 0.292 nan 8.250 nan 0.000 0.440 33 A N 1.602 124.271 122.820 -0.251 0.000 1.851 33 A HA -0.186 4.144 4.320 0.018 0.000 0.216 33 A C 2.156 179.599 177.584 -0.235 0.000 1.195 33 A CA 1.513 53.335 52.037 -0.358 0.000 0.622 33 A CB -0.936 17.382 19.000 -1.137 0.000 0.831 33 A HN 0.206 nan 8.150 nan 0.000 0.444 34 L N -0.331 120.745 121.223 -0.245 0.000 2.129 34 L HA -0.195 4.156 4.340 0.018 0.000 0.212 34 L C 2.459 179.305 176.870 -0.040 0.000 1.087 34 L CA 1.253 56.024 54.840 -0.114 0.000 0.757 34 L CB -0.679 41.348 42.059 -0.052 0.000 0.896 34 L HN 0.282 nan 8.230 nan 0.000 0.434 35 V N -0.412 119.482 119.914 -0.033 0.000 2.548 35 V HA -0.189 3.942 4.120 0.018 0.000 0.249 35 V C 2.302 178.398 176.094 0.003 0.000 1.055 35 V CA 1.401 63.708 62.300 0.012 0.000 1.065 35 V CB -0.320 31.508 31.823 0.009 0.000 0.681 35 V HN 0.467 nan 8.190 nan 0.000 0.462 36 E N -0.005 120.184 120.200 -0.018 0.000 2.112 36 E HA -0.090 4.271 4.350 0.018 0.000 0.190 36 E C 2.218 178.803 176.600 -0.027 0.000 0.979 36 E CA 1.113 57.508 56.400 -0.010 0.000 0.814 36 E CB -0.067 29.636 29.700 0.006 0.000 0.762 36 E HN 0.536 nan 8.360 nan 0.000 0.460 37 I N 0.943 121.486 120.570 -0.044 0.000 2.142 37 I HA -0.290 3.890 4.170 0.018 0.000 0.240 37 I C 2.442 178.490 176.117 -0.115 0.000 1.078 37 I CA 0.840 62.098 61.300 -0.070 0.000 1.343 37 I CB -0.412 37.545 38.000 -0.071 0.000 1.046 37 I HN 0.199 nan 8.210 nan 0.000 0.405 38 C N 0.322 119.549 119.300 -0.122 0.000 2.419 38 C HA -0.109 4.362 4.460 0.018 0.000 0.283 38 C C 2.944 177.822 174.990 -0.186 0.000 1.373 38 C CA 1.116 59.986 59.018 -0.248 0.000 1.781 38 C CB -1.247 26.332 27.740 -0.269 0.000 1.886 38 C HN 0.533 nan 8.230 nan 0.000 0.520 39 T N 0.527 115.047 114.554 -0.056 0.000 2.809 39 T HA -0.122 4.239 4.350 0.018 0.000 0.260 39 T C 1.748 176.423 174.700 -0.042 0.000 1.039 39 T CA 1.614 63.709 62.100 -0.009 0.000 1.141 39 T CB -0.220 68.658 68.868 0.017 0.000 0.869 39 T HN 0.646 nan 8.240 nan 0.000 0.437 40 E N 1.454 121.619 120.200 -0.058 0.000 2.070 40 E HA -0.140 4.221 4.350 0.018 0.000 0.197 40 E C 2.099 178.644 176.600 -0.092 0.000 1.004 40 E CA 1.539 57.901 56.400 -0.062 0.000 0.805 40 E CB -0.359 29.301 29.700 -0.065 0.000 0.744 40 E HN 0.433 nan 8.360 nan 0.000 0.451 41 M N 0.049 119.562 119.600 -0.146 0.000 2.159 41 M HA -0.141 4.350 4.480 0.018 0.000 0.263 41 M C 2.416 178.624 176.300 -0.153 0.000 1.063 41 M CA 1.831 57.015 55.300 -0.194 0.000 1.110 41 M CB -0.232 32.191 32.600 -0.294 0.000 1.374 41 M HN 0.238 nan 8.290 nan 0.000 0.411 42 E N 0.309 120.433 120.200 -0.126 0.000 2.274 42 E HA -0.159 4.201 4.350 0.018 0.000 0.194 42 E C 1.486 178.075 176.600 -0.018 0.000 0.996 42 E CA 0.743 57.114 56.400 -0.048 0.000 0.840 42 E CB 0.311 30.042 29.700 0.052 0.000 0.772 42 E HN 0.223 nan 8.360 nan 0.000 0.491 43 K N 0.574 120.958 120.400 -0.027 0.000 2.296 43 K HA -0.029 4.301 4.320 0.018 0.000 0.200 43 K C 1.262 177.851 176.600 -0.019 0.000 1.048 43 K CA 0.698 56.976 56.287 -0.015 0.000 0.966 43 K CB 0.113 32.604 32.500 -0.015 0.000 0.754 43 K HN 0.301 nan 8.250 nan 0.000 0.466 44 E N -0.331 119.847 120.200 -0.036 0.000 2.479 44 E HA 0.095 4.455 4.350 0.018 0.000 0.193 44 E C 0.721 177.313 176.600 -0.014 0.000 1.049 44 E CA 0.343 56.725 56.400 -0.030 0.000 0.870 44 E CB 0.282 29.950 29.700 -0.055 0.000 0.944 44 E HN 0.373 nan 8.360 nan 0.000 0.492 45 G N 2.202 110.994 108.800 -0.013 0.000 2.205 45 G HA2 -0.394 3.577 3.960 0.018 0.000 0.261 45 G HA3 -0.394 3.577 3.960 0.018 0.000 0.261 45 G C 1.024 175.932 174.900 0.013 0.000 0.980 45 G CA 0.755 45.861 45.100 0.009 0.000 0.632 45 G HN 0.261 nan 8.290 nan 0.000 0.533 46 K N 0.090 120.479 120.400 -0.019 0.000 2.152 46 K HA 0.089 4.420 4.320 0.018 0.000 0.206 46 K C 1.467 178.043 176.600 -0.041 0.000 1.048 46 K CA 1.578 57.861 56.287 -0.008 0.000 0.933 46 K CB -0.107 32.328 32.500 -0.108 0.000 0.721 46 K HN 0.857 nan 8.250 nan 0.000 0.447 47 I N -4.230 116.274 120.570 -0.109 0.000 3.102 47 I HA 0.393 4.574 4.170 0.018 0.000 0.310 47 I C -1.290 174.828 176.117 0.002 0.000 1.246 47 I CA -1.016 60.206 61.300 -0.129 0.000 0.979 47 I CB 2.658 40.434 38.000 -0.374 0.000 1.267 47 I HN -0.343 nan 8.210 nan 0.000 0.451 48 S N 1.864 117.632 115.700 0.113 0.000 2.572 48 S HA 0.406 4.887 4.470 0.018 0.000 0.274 48 S C -0.847 173.865 174.600 0.188 0.000 1.150 48 S CA -0.874 57.419 58.200 0.154 0.000 0.944 48 S CB 2.028 65.269 63.200 0.069 0.000 1.071 48 S HN 0.539 nan 8.310 nan 0.000 0.479 49 K N 2.260 122.703 120.400 0.072 0.000 2.485 49 K HA 0.267 4.598 4.320 0.018 0.000 0.277 49 K C 0.144 176.652 176.600 -0.153 0.000 0.990 49 K CA 0.267 56.401 56.287 -0.256 0.000 0.994 49 K CB 0.112 32.422 32.500 -0.317 0.000 0.906 49 K HN 0.612 nan 8.250 nan 0.000 0.488 50 I N -2.043 118.406 120.570 -0.201 0.000 3.170 50 I HA 0.584 4.765 4.170 0.018 0.000 0.312 50 I C 0.404 176.440 176.117 -0.136 0.000 1.085 50 I CA -1.184 60.038 61.300 -0.129 0.000 0.999 50 I CB 1.629 39.568 38.000 -0.101 0.000 1.233 50 I HN 0.496 nan 8.210 nan 0.000 0.467 51 G N 0.702 109.442 108.800 -0.100 0.000 2.547 51 G HA2 0.532 4.502 3.960 0.018 0.000 0.291 51 G HA3 0.532 4.502 3.960 0.018 0.000 0.291 51 G C -2.317 172.523 174.900 -0.100 0.000 1.211 51 G CA -1.320 43.723 45.100 -0.095 0.000 0.950 51 G HN 0.573 nan 8.290 nan 0.000 0.504 52 P HA 0.112 nan 4.420 nan 0.000 0.257 52 P C 1.015 178.263 177.300 -0.088 0.000 1.281 52 P CA 0.150 63.194 63.100 -0.094 0.000 0.826 52 P CB 0.679 32.328 31.700 -0.085 0.000 1.237 53 E N 0.853 121.005 120.200 -0.081 0.000 2.077 53 E HA -0.163 4.197 4.350 0.018 0.000 0.193 53 E C 0.860 177.403 176.600 -0.095 0.000 0.989 53 E CA 0.930 57.284 56.400 -0.076 0.000 0.800 53 E CB -0.760 28.903 29.700 -0.061 0.000 0.746 53 E HN -0.006 nan 8.360 nan 0.000 0.452 54 N N 0.829 119.473 118.700 -0.093 0.000 2.442 54 N HA 0.038 4.789 4.740 0.018 0.000 0.265 54 N C -1.870 173.545 175.510 -0.159 0.000 1.138 54 N CA -1.521 51.467 53.050 -0.104 0.000 0.956 54 N CB 1.296 39.758 38.487 -0.042 0.000 1.067 54 N HN 0.076 nan 8.380 nan 0.000 0.474 55 P HA 0.069 nan 4.420 nan 0.000 0.261 55 P C -0.596 176.488 177.300 -0.359 0.000 1.268 55 P CA 0.206 63.091 63.100 -0.359 0.000 0.833 55 P CB 0.183 31.615 31.700 -0.448 0.000 1.231 56 Y N 1.052 121.344 120.300 -0.013 0.000 2.301 56 Y HA 0.482 5.042 4.550 0.018 0.000 0.325 56 Y C 0.868 176.777 175.900 0.015 0.000 1.203 56 Y CA -0.338 57.775 58.100 0.021 0.000 1.255 56 Y CB 0.448 38.942 38.460 0.056 0.000 1.232 56 Y HN -0.130 nan 8.280 nan 0.000 0.501 57 N N -0.336 118.473 118.700 0.183 0.000 2.324 57 N HA 0.483 5.234 4.740 0.018 0.000 0.285 57 N C -1.851 173.698 175.510 0.065 0.000 1.076 57 N CA -0.482 52.625 53.050 0.095 0.000 0.864 57 N CB 1.665 40.160 38.487 0.013 0.000 1.632 57 N HN 0.545 nan 8.380 nan 0.000 0.478 58 T N 3.153 117.735 114.554 0.047 0.000 2.841 58 T HA 0.497 4.858 4.350 0.018 0.000 0.285 58 T C -2.766 171.833 174.700 -0.170 0.000 0.991 58 T CA -1.028 61.035 62.100 -0.062 0.000 0.966 58 T CB 1.885 70.707 68.868 -0.077 0.000 0.962 58 T HN 0.305 nan 8.240 nan 0.000 0.438 59 P HA 0.247 nan 4.420 nan 0.000 0.265 59 P C -0.919 176.144 177.300 -0.394 0.000 1.193 59 P CA -0.241 62.455 63.100 -0.673 0.000 0.765 59 P CB 0.502 31.384 31.700 -1.364 0.000 0.823 60 V N 4.191 123.990 119.914 -0.193 0.000 2.864 60 V HA 0.755 4.885 4.120 0.018 0.000 0.314 60 V C -0.235 176.130 176.094 0.451 0.000 1.073 60 V CA -0.422 61.961 62.300 0.138 0.000 0.956 60 V CB 1.467 33.371 31.823 0.136 0.000 1.023 60 V HN 0.517 nan 8.190 nan 0.000 0.435 61 F N -0.040 119.972 119.950 0.104 0.000 2.779 61 F HA 0.984 5.521 4.527 0.018 0.000 0.316 61 F C -0.568 175.278 175.800 0.076 0.000 1.164 61 F CA -1.935 56.170 58.000 0.176 0.000 0.924 61 F CB 1.110 40.336 39.000 0.377 0.000 1.348 61 F HN 0.732 nan 8.300 nan 0.000 0.467 62 A N 1.140 124.002 122.820 0.070 0.000 2.393 62 A HA 0.888 5.218 4.320 0.018 0.000 0.306 62 A C -1.521 176.149 177.584 0.144 0.000 1.050 62 A CA -0.563 51.436 52.037 -0.065 0.000 0.724 62 A CB 1.130 19.924 19.000 -0.342 0.000 1.248 62 A HN 0.660 nan 8.150 nan 0.000 0.424 63 I N 0.307 120.995 120.570 0.196 0.000 3.294 63 I HA 0.544 4.725 4.170 0.018 0.000 0.311 63 I C 0.124 176.436 176.117 0.324 0.000 1.111 63 I CA -0.455 60.995 61.300 0.250 0.000 0.976 63 I CB 1.848 39.877 38.000 0.049 0.000 1.260 63 I HN 0.631 nan 8.210 nan 0.000 0.474 64 K N 0.609 121.080 120.400 0.118 0.000 2.295 64 K HA 0.543 4.874 4.320 0.018 0.000 0.239 64 K C -1.015 175.579 176.600 -0.009 0.000 0.991 64 K CA -1.209 55.074 56.287 -0.006 0.000 0.845 64 K CB 1.548 33.914 32.500 -0.224 0.000 1.197 64 K HN 0.198 nan 8.250 nan 0.000 0.441 65 K N 2.114 122.499 120.400 -0.024 0.000 2.412 65 K HA 0.042 4.373 4.320 0.018 0.000 0.281 65 K C -0.489 176.093 176.600 -0.031 0.000 1.027 65 K CA 0.094 56.369 56.287 -0.020 0.000 0.989 65 K CB 0.319 32.807 32.500 -0.020 0.000 0.935 65 K HN 0.179 nan 8.250 nan 0.000 0.475 66 K N 2.990 123.377 120.400 -0.021 0.000 2.437 66 K HA -0.135 4.196 4.320 0.018 0.000 0.277 66 K C -0.300 176.284 176.600 -0.026 0.000 1.073 66 K CA 0.597 56.872 56.287 -0.020 0.000 1.105 66 K CB -0.302 32.190 32.500 -0.013 0.000 0.881 66 K HN 0.723 nan 8.250 nan 0.000 0.475 67 D N 0.419 120.800 120.400 -0.032 0.000 2.800 67 D HA -0.179 4.471 4.640 0.018 0.000 0.232 67 D C -1.109 175.167 176.300 -0.040 0.000 1.137 67 D CA 1.296 55.276 54.000 -0.033 0.000 0.718 67 D CB -0.456 40.329 40.800 -0.024 0.000 1.084 67 D HN 0.476 nan 8.370 nan 0.000 0.432 68 S N -1.351 114.318 115.700 -0.052 0.000 2.541 68 S HA 0.607 5.088 4.470 0.018 0.000 0.271 68 S C -0.452 174.094 174.600 -0.091 0.000 1.133 68 S CA -0.370 57.795 58.200 -0.059 0.000 0.876 68 S CB 1.813 64.986 63.200 -0.045 0.000 1.105 68 S HN 0.045 nan 8.310 nan 0.000 0.470 69 T N 3.917 118.411 114.554 -0.100 0.000 3.400 69 T HA 0.514 4.874 4.350 0.018 0.000 0.364 69 T C -0.586 174.015 174.700 -0.165 0.000 1.636 69 T CA -0.399 61.609 62.100 -0.154 0.000 1.211 69 T CB -0.295 68.492 68.868 -0.135 0.000 1.180 69 T HN 0.407 nan 8.240 nan 0.000 0.730 70 K N 1.094 121.389 120.400 -0.174 0.000 2.557 70 K HA 0.328 4.658 4.320 0.018 0.000 0.257 70 K C -1.762 174.812 176.600 -0.044 0.000 0.933 70 K CA -0.663 55.557 56.287 -0.111 0.000 0.820 70 K CB 1.217 33.700 32.500 -0.029 0.000 1.330 70 K HN 0.407 nan 8.250 nan 0.000 0.432 71 W N 4.035 125.329 121.300 -0.011 0.000 2.251 71 W HA 0.289 4.960 4.660 0.018 0.000 0.327 71 W C 0.794 177.298 176.519 -0.025 0.000 1.361 71 W CA -0.342 56.995 57.345 -0.014 0.000 1.234 71 W CB 0.719 30.176 29.460 -0.006 0.000 1.212 71 W HN 0.228 nan 8.180 nan 0.000 0.557 72 R N 3.278 123.963 120.500 0.308 0.000 2.750 72 R HA 0.320 4.671 4.340 0.018 0.000 0.281 72 R C -0.958 175.362 176.300 0.033 0.000 0.972 72 R CA -1.011 55.161 56.100 0.120 0.000 0.912 72 R CB 1.540 31.882 30.300 0.069 0.000 1.187 72 R HN 0.424 nan 8.270 nan 0.000 0.464 73 K N 4.385 124.774 120.400 -0.018 0.000 2.240 73 K HA 0.292 4.623 4.320 0.018 0.000 0.271 73 K C -1.391 175.134 176.600 -0.125 0.000 1.018 73 K CA -0.528 55.710 56.287 -0.082 0.000 0.874 73 K CB 0.860 33.320 32.500 -0.067 0.000 1.098 73 K HN 0.287 nan 8.250 nan 0.000 0.458 74 L N 4.298 125.339 121.223 -0.303 0.000 2.334 74 L HA 0.447 4.797 4.340 0.018 0.000 0.276 74 L C -1.081 175.664 176.870 -0.209 0.000 1.014 74 L CA -0.692 53.909 54.840 -0.398 0.000 0.815 74 L CB 2.162 43.653 42.059 -0.946 0.000 1.268 74 L HN 0.393 nan 8.230 nan 0.000 0.428 75 V N 1.430 121.329 119.914 -0.026 0.000 2.483 75 V HA 0.316 4.447 4.120 0.018 0.000 0.297 75 V C -0.877 175.210 176.094 -0.012 0.000 1.027 75 V CA -0.811 61.433 62.300 -0.093 0.000 0.855 75 V CB 1.785 33.373 31.823 -0.391 0.000 0.995 75 V HN 0.677 nan 8.190 nan 0.000 0.424 76 D N 3.496 123.948 120.400 0.088 0.000 2.393 76 D HA 0.299 4.949 4.640 0.018 0.000 0.232 76 D C 0.036 176.314 176.300 -0.036 0.000 1.192 76 D CA -0.119 53.978 54.000 0.162 0.000 0.882 76 D CB 0.480 41.436 40.800 0.260 0.000 1.038 76 D HN 0.372 nan 8.370 nan 0.000 0.499 77 F N 2.406 122.468 119.950 0.187 0.000 2.660 77 F HA 0.281 4.818 4.527 0.018 0.000 0.297 77 F C 1.985 177.890 175.800 0.176 0.000 1.132 77 F CA -0.382 57.730 58.000 0.186 0.000 1.372 77 F CB 0.082 39.230 39.000 0.246 0.000 1.003 77 F HN 0.286 nan 8.300 nan 0.000 0.524 78 R N 0.140 120.813 120.500 0.288 0.000 2.119 78 R HA -0.245 4.106 4.340 0.018 0.000 0.246 78 R C 1.886 178.304 176.300 0.196 0.000 1.146 78 R CA 1.889 58.115 56.100 0.210 0.000 0.962 78 R CB -0.268 30.126 30.300 0.157 0.000 0.863 78 R HN 0.204 nan 8.270 nan 0.000 0.442 79 E N 0.615 120.931 120.200 0.194 0.000 2.046 79 E HA -0.109 4.251 4.350 0.018 0.000 0.190 79 E C 1.731 178.454 176.600 0.205 0.000 0.982 79 E CA 0.527 57.028 56.400 0.167 0.000 0.800 79 E CB -0.204 29.576 29.700 0.133 0.000 0.756 79 E HN 0.053 nan 8.360 nan 0.000 0.449 80 L N 1.332 122.737 121.223 0.302 0.000 1.990 80 L HA -0.229 4.121 4.340 0.018 0.000 0.213 80 L C 1.496 178.579 176.870 0.356 0.000 1.072 80 L CA 1.930 56.982 54.840 0.354 0.000 0.755 80 L CB -1.082 41.306 42.059 0.548 0.000 0.889 80 L HN 0.154 nan 8.230 nan 0.000 0.432 81 N N 0.024 118.935 118.700 0.352 0.000 2.149 81 N HA -0.207 4.544 4.740 0.018 0.000 0.188 81 N C 1.758 177.343 175.510 0.126 0.000 1.019 81 N CA 1.507 54.683 53.050 0.209 0.000 0.857 81 N CB -0.276 38.303 38.487 0.154 0.000 0.997 81 N HN 0.468 nan 8.380 nan 0.000 0.426 82 K N 0.477 120.951 120.400 0.123 0.000 2.147 82 K HA 0.010 4.340 4.320 0.018 0.000 0.205 82 K C 1.876 178.515 176.600 0.065 0.000 1.049 82 K CA 0.915 57.249 56.287 0.078 0.000 0.936 82 K CB 0.028 32.575 32.500 0.077 0.000 0.722 82 K HN 0.199 nan 8.250 nan 0.000 0.446 83 R N 0.058 120.610 120.500 0.087 0.000 2.254 83 R HA 0.068 4.418 4.340 0.018 0.000 0.195 83 R C 0.346 176.685 176.300 0.065 0.000 0.957 83 R CA 0.301 56.434 56.100 0.055 0.000 1.024 83 R CB 0.279 30.598 30.300 0.031 0.000 0.952 83 R HN -0.017 nan 8.270 nan 0.000 0.484 84 T N 2.808 117.445 114.554 0.138 0.000 2.901 84 T HA 0.026 4.387 4.350 0.018 0.000 0.301 84 T C 0.113 174.803 174.700 -0.016 0.000 1.012 84 T CA -0.318 61.879 62.100 0.162 0.000 1.135 84 T CB 1.089 70.149 68.868 0.319 0.000 0.936 84 T HN 0.240 nan 8.240 nan 0.000 0.539 85 Q N 2.835 122.563 119.800 -0.119 0.000 2.469 85 Q HA 0.072 4.422 4.340 0.018 0.000 0.279 85 Q C -0.585 175.166 176.000 -0.415 0.000 1.097 85 Q CA -0.042 55.601 55.803 -0.266 0.000 0.951 85 Q CB 0.431 28.951 28.738 -0.363 0.000 1.297 85 Q HN 0.478 nan 8.270 nan 0.000 0.465 86 D N 0.748 120.951 120.400 -0.330 0.000 2.304 86 D HA 0.258 4.909 4.640 0.018 0.000 0.247 86 D C -0.713 175.319 176.300 -0.448 0.000 1.089 86 D CA 0.121 53.962 54.000 -0.265 0.000 0.910 86 D CB 0.530 41.258 40.800 -0.121 0.000 1.199 86 D HN 0.338 nan 8.370 nan 0.000 0.426 87 F N -0.005 119.887 119.950 -0.098 0.000 2.575 87 F HA 0.251 4.789 4.527 0.017 0.000 0.330 87 F C 0.460 176.282 175.800 0.036 0.000 1.056 87 F CA -1.146 56.823 58.000 -0.053 0.000 0.964 87 F CB 1.104 40.017 39.000 -0.144 0.000 1.258 87 F HN 0.285 nan 8.300 nan 0.000 0.484 88 W N 4.048 125.408 121.300 0.101 0.000 2.264 88 W HA 0.106 4.777 4.660 0.017 0.000 0.331 88 W C 0.153 176.688 176.519 0.026 0.000 1.364 88 W CA -0.586 56.779 57.345 0.033 0.000 1.253 88 W CB 0.515 29.987 29.460 0.019 0.000 1.215 88 W HN 0.704 nan 8.180 nan 0.000 0.561 89 E N 3.068 122.806 120.200 -0.771 0.000 2.604 89 E HA -0.033 4.328 4.350 0.018 0.000 0.267 89 E C -0.211 176.120 176.600 -0.448 0.000 0.970 89 E CA -0.172 55.856 56.400 -0.619 0.000 0.956 89 E CB 0.402 29.644 29.700 -0.762 0.000 0.939 89 E HN 0.217 nan 8.360 nan 0.000 0.465 90 V N 2.480 122.244 119.914 -0.250 0.000 3.546 90 V HA -0.091 4.040 4.120 0.018 0.000 0.296 90 V C 0.958 176.972 176.094 -0.133 0.000 1.082 90 V CA -0.227 61.979 62.300 -0.157 0.000 1.086 90 V CB 0.802 32.549 31.823 -0.127 0.000 1.174 90 V HN 0.907 nan 8.190 nan 0.000 0.464 91 Q N 1.350 121.120 119.800 -0.049 0.000 2.348 91 Q HA -0.061 4.290 4.340 0.018 0.000 0.280 91 Q C -0.258 175.755 176.000 0.022 0.000 1.239 91 Q CA 0.476 56.292 55.803 0.021 0.000 0.967 91 Q CB 0.101 28.903 28.738 0.107 0.000 1.307 91 Q HN 0.665 nan 8.270 nan 0.000 0.441 92 L N 2.911 124.113 121.223 -0.035 0.000 2.640 92 L HA 0.338 4.689 4.340 0.018 0.000 0.230 92 L C 0.703 177.579 176.870 0.010 0.000 1.123 92 L CA 0.754 55.572 54.840 -0.036 0.000 0.900 92 L CB 0.158 42.146 42.059 -0.118 0.000 1.146 92 L HN 0.717 nan 8.230 nan 0.000 0.484 93 G N 0.936 109.764 108.800 0.046 0.000 2.590 93 G HA2 0.599 4.570 3.960 0.018 0.000 0.310 93 G HA3 0.599 4.570 3.960 0.018 0.000 0.310 93 G C -0.681 174.291 174.900 0.119 0.000 1.347 93 G CA -0.297 44.840 45.100 0.061 0.000 0.963 93 G HN 0.072 nan 8.290 nan 0.000 0.494 94 I N 0.026 120.668 120.570 0.121 0.000 2.797 94 I HA 0.730 4.910 4.170 0.018 0.000 0.307 94 I C -2.391 173.789 176.117 0.105 0.000 1.033 94 I CA -2.652 58.760 61.300 0.187 0.000 1.071 94 I CB 1.888 40.011 38.000 0.205 0.000 1.255 94 I HN 0.178 nan 8.210 nan 0.000 0.445 95 P HA 0.137 nan 4.420 nan 0.000 0.268 95 P C -1.007 176.220 177.300 -0.122 0.000 1.205 95 P CA 0.199 63.222 63.100 -0.128 0.000 0.771 95 P CB 0.221 31.675 31.700 -0.409 0.000 0.858 96 H N 3.967 122.846 119.070 -0.318 0.000 2.473 96 H HA 0.170 4.737 4.556 0.018 0.000 0.327 96 H C -1.773 173.188 175.328 -0.612 0.000 1.105 96 H CA -2.082 53.691 56.048 -0.458 0.000 1.280 96 H CB 1.478 30.963 29.762 -0.462 0.000 1.450 96 H HN 0.213 nan 8.280 nan 0.000 0.492 97 P HA -0.181 nan 4.420 nan 0.000 0.216 97 P C 1.105 178.081 177.300 -0.540 0.000 1.154 97 P CA 2.268 64.800 63.100 -0.946 0.000 0.865 97 P CB 0.035 30.724 31.700 -1.685 0.000 0.789 98 A N -0.651 121.893 122.820 -0.459 0.000 2.131 98 A HA -0.046 4.284 4.320 0.018 0.000 0.220 98 A C 2.182 179.948 177.584 0.304 0.000 1.158 98 A CA 1.796 53.921 52.037 0.147 0.000 0.665 98 A CB -1.520 17.683 19.000 0.340 0.000 0.795 98 A HN 0.332 nan 8.150 nan 0.000 0.460 99 G N -1.120 107.635 108.800 -0.075 0.000 3.088 99 G HA2 0.411 4.382 3.960 0.018 0.000 0.217 99 G HA3 0.411 4.382 3.960 0.018 0.000 0.217 99 G C 0.424 175.318 174.900 -0.010 0.000 1.159 99 G CA -0.331 44.662 45.100 -0.177 0.000 0.760 99 G HN 0.374 nan 8.290 nan 0.000 0.550 100 L N -0.044 121.163 121.223 -0.027 0.000 2.439 100 L HA 0.527 4.877 4.340 0.018 0.000 0.259 100 L C -0.184 176.650 176.870 -0.060 0.000 1.129 100 L CA -0.911 53.817 54.840 -0.187 0.000 0.803 100 L CB 1.162 42.888 42.059 -0.555 0.000 1.161 100 L HN -0.151 nan 8.230 nan 0.000 0.462 101 K N 0.876 121.204 120.400 -0.120 0.000 2.164 101 K HA 0.298 4.628 4.320 0.018 0.000 0.258 101 K C -0.712 175.806 176.600 -0.136 0.000 0.951 101 K CA -0.795 55.487 56.287 -0.009 0.000 0.844 101 K CB 1.317 33.833 32.500 0.027 0.000 1.099 101 K HN 0.373 nan 8.250 nan 0.000 0.435 102 K N 1.448 121.882 120.400 0.057 0.000 2.414 102 K HA 0.172 4.502 4.320 0.018 0.000 0.272 102 K C -0.302 176.319 176.600 0.035 0.000 0.993 102 K CA 0.030 56.388 56.287 0.117 0.000 0.964 102 K CB 0.574 33.239 32.500 0.276 0.000 0.925 102 K HN 0.105 nan 8.250 nan 0.000 0.487 103 K N 2.205 122.630 120.400 0.042 0.000 2.395 103 K HA 0.208 4.538 4.320 0.018 0.000 0.247 103 K C 0.057 176.680 176.600 0.039 0.000 0.973 103 K CA -0.835 55.469 56.287 0.028 0.000 0.828 103 K CB 1.760 34.268 32.500 0.014 0.000 1.272 103 K HN 0.608 nan 8.250 nan 0.000 0.439 104 K N 0.318 120.727 120.400 0.014 0.000 2.116 104 K HA 0.074 4.405 4.320 0.018 0.000 0.203 104 K C -0.083 176.487 176.600 -0.050 0.000 1.052 104 K CA 0.846 57.131 56.287 -0.004 0.000 0.952 104 K CB 0.369 32.864 32.500 -0.008 0.000 0.729 104 K HN 0.560 nan 8.250 nan 0.000 0.446 105 S N 0.074 115.700 115.700 -0.123 0.000 2.548 105 S HA 0.453 4.933 4.470 0.018 0.000 0.276 105 S C -0.946 173.559 174.600 -0.159 0.000 1.129 105 S CA -1.031 57.020 58.200 -0.248 0.000 0.931 105 S CB 2.654 65.475 63.200 -0.632 0.000 1.068 105 S HN -0.143 nan 8.310 nan 0.000 0.480 106 V N 2.101 122.034 119.914 0.032 0.000 2.588 106 V HA 0.675 4.805 4.120 0.018 0.000 0.304 106 V C -0.399 175.935 176.094 0.400 0.000 1.042 106 V CA -0.360 62.090 62.300 0.249 0.000 0.877 106 V CB 2.086 34.120 31.823 0.351 0.000 0.996 106 V HN 1.002 nan 8.190 nan 0.000 0.425 107 T N 3.654 118.421 114.554 0.355 0.000 2.841 107 T HA 0.504 4.864 4.350 0.018 0.000 0.283 107 T C -0.833 173.864 174.700 -0.004 0.000 1.000 107 T CA -0.358 61.910 62.100 0.280 0.000 0.977 107 T CB 1.869 70.913 68.868 0.293 0.000 0.979 107 T HN 0.523 nan 8.240 nan 0.000 0.446 108 V N 5.253 125.046 119.914 -0.202 0.000 2.370 108 V HA 0.613 4.743 4.120 0.018 0.000 0.283 108 V C -1.301 174.627 176.094 -0.278 0.000 1.023 108 V CA -0.784 61.194 62.300 -0.537 0.000 0.857 108 V CB 0.859 32.032 31.823 -1.083 0.000 0.985 108 V HN 0.634 nan 8.190 nan 0.000 0.443 109 L N 6.028 127.102 121.223 -0.248 0.000 2.280 109 L HA 0.546 4.897 4.340 0.018 0.000 0.287 109 L C -0.188 176.595 176.870 -0.145 0.000 1.023 109 L CA -0.042 54.715 54.840 -0.140 0.000 0.819 109 L CB 1.154 43.150 42.059 -0.105 0.000 1.212 109 L HN 0.738 nan 8.230 nan 0.000 0.420 110 D N 2.667 123.006 120.400 -0.101 0.000 2.295 110 D HA 0.242 4.893 4.640 0.018 0.000 0.248 110 D C -0.595 175.676 176.300 -0.048 0.000 1.154 110 D CA -0.077 53.875 54.000 -0.081 0.000 0.857 110 D CB 1.141 41.908 40.800 -0.055 0.000 1.117 110 D HN 0.168 nan 8.370 nan 0.000 0.468 111 V N 3.781 123.669 119.914 -0.044 0.000 2.432 111 V HA 0.594 4.724 4.120 0.018 0.000 0.275 111 V C 1.097 177.155 176.094 -0.061 0.000 1.043 111 V CA -0.490 61.797 62.300 -0.020 0.000 0.925 111 V CB 1.319 33.171 31.823 0.048 0.000 0.985 111 V HN 0.648 nan 8.190 nan 0.000 0.466 112 G N 2.044 110.824 108.800 -0.034 0.000 2.371 112 G HA2 0.524 4.494 3.960 0.018 0.000 0.326 112 G HA3 0.524 4.494 3.960 0.018 0.000 0.326 112 G C -0.188 174.695 174.900 -0.028 0.000 1.127 112 G CA -0.347 44.728 45.100 -0.041 0.000 0.885 112 G HN 0.751 nan 8.290 nan 0.000 0.477 113 D N -0.166 120.211 120.400 -0.038 0.000 2.751 113 D HA -0.216 4.435 4.640 0.018 0.000 0.233 113 D C 1.756 178.036 176.300 -0.033 0.000 1.149 113 D CA 1.147 55.180 54.000 0.055 0.000 0.682 113 D CB -0.900 40.005 40.800 0.174 0.000 1.068 113 D HN 0.677 nan 8.370 nan 0.000 0.429 114 A N -0.265 122.409 122.820 -0.242 0.000 1.852 114 A HA -0.294 4.037 4.320 0.018 0.000 0.217 114 A C 1.797 179.249 177.584 -0.220 0.000 1.215 114 A CA 1.833 53.661 52.037 -0.349 0.000 0.641 114 A CB -0.786 17.672 19.000 -0.903 0.000 0.838 114 A HN 0.396 nan 8.150 nan 0.000 0.450 115 Y N -0.970 118.968 120.300 -0.603 0.000 2.114 115 Y HA -0.207 4.353 4.550 0.017 0.000 0.282 115 Y C 2.273 178.077 175.900 -0.159 0.000 1.165 115 Y CA 0.799 58.640 58.100 -0.432 0.000 1.148 115 Y CB -1.558 36.540 38.460 -0.603 0.000 0.972 115 Y HN 0.332 nan 8.280 nan 0.000 0.504 116 F N -0.117 119.901 119.950 0.114 0.000 2.373 116 F HA -0.164 4.374 4.527 0.018 0.000 0.300 116 F C 2.248 178.110 175.800 0.103 0.000 1.080 116 F CA 1.156 59.220 58.000 0.105 0.000 1.417 116 F CB -0.985 38.054 39.000 0.066 0.000 1.070 116 F HN -0.087 nan 8.300 nan 0.000 0.546 117 S N -1.197 114.658 115.700 0.259 0.000 2.548 117 S HA 0.148 4.628 4.470 0.018 0.000 0.215 117 S C 0.527 175.247 174.600 0.201 0.000 0.976 117 S CA -0.050 58.277 58.200 0.212 0.000 0.908 117 S CB 0.103 63.419 63.200 0.193 0.000 0.781 117 S HN -0.068 nan 8.310 nan 0.000 0.519 118 V N 4.683 124.716 119.914 0.198 0.000 2.398 118 V HA 0.363 4.494 4.120 0.018 0.000 0.286 118 V C -2.325 173.855 176.094 0.144 0.000 1.026 118 V CA -2.410 59.987 62.300 0.162 0.000 0.868 118 V CB 1.333 33.249 31.823 0.156 0.000 0.982 118 V HN 0.079 nan 8.190 nan 0.000 0.443 119 P HA 0.227 nan 4.420 nan 0.000 0.272 119 P C -0.857 176.501 177.300 0.097 0.000 1.223 119 P CA -0.284 62.886 63.100 0.117 0.000 0.784 119 P CB 1.448 33.211 31.700 0.106 0.000 0.923 120 L N 1.553 122.835 121.223 0.099 0.000 2.342 120 L HA 0.472 4.823 4.340 0.018 0.000 0.271 120 L C -0.257 176.674 176.870 0.100 0.000 1.008 120 L CA -0.779 54.108 54.840 0.078 0.000 0.818 120 L CB 1.251 43.342 42.059 0.053 0.000 1.296 120 L HN 0.172 nan 8.230 nan 0.000 0.427 121 D N 2.676 123.140 120.400 0.107 0.000 2.570 121 D HA -0.088 4.563 4.640 0.018 0.000 0.243 121 D C 1.156 177.552 176.300 0.161 0.000 1.171 121 D CA 0.706 54.788 54.000 0.136 0.000 0.879 121 D CB 0.710 41.601 40.800 0.152 0.000 1.143 121 D HN 0.650 nan 8.370 nan 0.000 0.511 122 E N 2.975 123.246 120.200 0.118 0.000 2.086 122 E HA -0.273 4.088 4.350 0.018 0.000 0.205 122 E C 0.591 177.247 176.600 0.092 0.000 1.027 122 E CA 1.649 58.105 56.400 0.094 0.000 0.830 122 E CB 0.117 29.862 29.700 0.075 0.000 0.751 122 E HN 0.653 nan 8.360 nan 0.000 0.456 123 D N -1.112 119.358 120.400 0.116 0.000 2.363 123 D HA -0.091 4.559 4.640 0.018 0.000 0.226 123 D C 1.405 177.795 176.300 0.150 0.000 1.020 123 D CA 0.260 54.323 54.000 0.105 0.000 0.892 123 D CB -0.353 40.520 40.800 0.122 0.000 0.900 123 D HN 0.217 nan 8.370 nan 0.000 0.531 124 F N 1.081 121.064 119.950 0.055 0.000 2.678 124 F HA 0.203 4.741 4.527 0.018 0.000 0.291 124 F C 2.037 177.850 175.800 0.021 0.000 1.123 124 F CA -0.159 57.915 58.000 0.122 0.000 1.395 124 F CB 0.308 39.380 39.000 0.120 0.000 1.121 124 F HN -0.311 nan 8.300 nan 0.000 0.592 125 R N 1.286 121.826 120.500 0.066 0.000 2.119 125 R HA -0.258 4.092 4.340 0.018 0.000 0.246 125 R C 2.253 178.488 176.300 -0.108 0.000 1.146 125 R CA 2.315 58.423 56.100 0.013 0.000 0.962 125 R CB -0.538 29.797 30.300 0.058 0.000 0.863 125 R HN 0.399 nan 8.270 nan 0.000 0.442 126 K N -0.267 119.982 120.400 -0.251 0.000 2.113 126 K HA -0.219 4.111 4.320 0.018 0.000 0.208 126 K C 1.405 177.772 176.600 -0.389 0.000 1.047 126 K CA 1.916 58.012 56.287 -0.318 0.000 0.928 126 K CB -0.541 31.701 32.500 -0.431 0.000 0.716 126 K HN 0.237 nan 8.250 nan 0.000 0.446 127 Y N 2.529 122.535 120.300 -0.490 0.000 2.574 127 Y HA -0.060 4.501 4.550 0.018 0.000 0.294 127 Y C 2.073 177.820 175.900 -0.254 0.000 1.142 127 Y CA 1.219 58.955 58.100 -0.606 0.000 1.314 127 Y CB -0.518 37.309 38.460 -1.053 0.000 0.991 127 Y HN 0.322 nan 8.280 nan 0.000 0.555 128 T N -2.298 112.256 114.554 -0.000 0.000 3.235 128 T HA 0.505 4.866 4.350 0.018 0.000 0.251 128 T C 0.782 175.743 174.700 0.435 0.000 1.060 128 T CA -0.030 62.230 62.100 0.266 0.000 0.949 128 T CB -0.624 68.418 68.868 0.290 0.000 1.020 128 T HN 0.212 nan 8.240 nan 0.000 0.564 129 A N 1.836 124.831 122.820 0.292 0.000 2.462 129 A HA 0.580 4.910 4.320 0.018 0.000 0.243 129 A C -0.069 177.733 177.584 0.363 0.000 1.076 129 A CA -0.530 51.676 52.037 0.282 0.000 0.773 129 A CB -0.320 18.767 19.000 0.145 0.000 1.010 129 A HN 0.752 nan 8.150 nan 0.000 0.493 130 F N -0.959 119.043 119.950 0.087 0.000 2.685 130 F HA 0.823 5.360 4.527 0.018 0.000 0.315 130 F C -0.493 175.325 175.800 0.031 0.000 1.126 130 F CA -0.964 57.053 58.000 0.029 0.000 0.950 130 F CB 1.223 40.239 39.000 0.027 0.000 1.360 130 F HN 0.352 nan 8.300 nan 0.000 0.469 131 T N 3.309 117.873 114.554 0.016 0.000 2.879 131 T HA 0.548 4.908 4.350 0.018 0.000 0.290 131 T C -0.858 173.850 174.700 0.014 0.000 0.993 131 T CA -0.413 61.631 62.100 -0.093 0.000 0.975 131 T CB 1.489 70.308 68.868 -0.082 0.000 0.981 131 T HN 0.515 nan 8.240 nan 0.000 0.439 132 I N 5.681 126.244 120.570 -0.011 0.000 2.301 132 I HA 0.290 4.471 4.170 0.018 0.000 0.292 132 I C -1.989 174.123 176.117 -0.009 0.000 1.046 132 I CA -3.235 58.092 61.300 0.045 0.000 1.282 132 I CB 0.517 38.566 38.000 0.082 0.000 1.409 132 I HN 0.319 nan 8.210 nan 0.000 0.484 133 P HA 0.094 nan 4.420 nan 0.000 0.275 133 P C -0.048 177.244 177.300 -0.014 0.000 1.228 133 P CA -0.210 62.883 63.100 -0.011 0.000 0.786 133 P CB 1.311 33.014 31.700 0.005 0.000 0.927 134 S N 0.998 116.684 115.700 -0.022 0.000 2.632 134 S HA 0.267 4.748 4.470 0.018 0.000 0.267 134 S C 1.538 176.132 174.600 -0.011 0.000 1.276 134 S CA -0.745 57.442 58.200 -0.021 0.000 0.998 134 S CB -0.161 63.022 63.200 -0.029 0.000 0.953 134 S HN 0.318 nan 8.310 nan 0.000 0.547 135 I N 1.341 121.906 120.570 -0.009 0.000 2.867 135 I HA 0.138 4.318 4.170 0.018 0.000 0.265 135 I C 0.464 176.579 176.117 -0.002 0.000 1.162 135 I CA 0.128 61.427 61.300 -0.002 0.000 1.471 135 I CB -0.358 37.642 38.000 0.001 0.000 1.123 135 I HN 0.410 nan 8.210 nan 0.000 0.440 136 N N 1.547 120.243 118.700 -0.007 0.000 2.456 136 N HA 0.176 4.927 4.740 0.018 0.000 0.288 136 N C 0.708 176.211 175.510 -0.011 0.000 1.059 136 N CA -0.334 52.712 53.050 -0.008 0.000 0.946 136 N CB 0.737 39.218 38.487 -0.009 0.000 1.150 136 N HN 0.028 nan 8.380 nan 0.000 0.479 137 N N 1.464 120.158 118.700 -0.009 0.000 2.020 137 N HA -0.266 4.485 4.740 0.018 0.000 0.200 137 N C 0.484 175.985 175.510 -0.016 0.000 1.054 137 N CA 1.514 54.558 53.050 -0.010 0.000 0.874 137 N CB -0.160 38.323 38.487 -0.008 0.000 1.075 137 N HN 0.676 nan 8.380 nan 0.000 0.446 138 E N 1.278 121.468 120.200 -0.017 0.000 2.364 138 E HA 0.142 4.503 4.350 0.018 0.000 0.270 138 E C -0.528 176.057 176.600 -0.025 0.000 1.398 138 E CA -0.312 56.075 56.400 -0.022 0.000 1.721 138 E CB -0.133 29.555 29.700 -0.020 0.000 1.525 138 E HN 0.193 nan 8.360 nan 0.000 0.446 139 T N -0.429 114.109 114.554 -0.027 0.000 2.765 139 T HA 0.410 4.771 4.350 0.018 0.000 0.251 139 T C -1.777 172.898 174.700 -0.041 0.000 1.027 139 T CA -0.930 61.152 62.100 -0.031 0.000 1.030 139 T CB -0.046 68.807 68.868 -0.025 0.000 1.935 139 T HN 0.196 nan 8.240 nan 0.000 0.563 140 P HA 0.419 nan 4.420 nan 0.000 0.327 140 P C -0.020 177.240 177.300 -0.067 0.000 1.342 140 P CA -0.060 63.002 63.100 -0.064 0.000 0.761 140 P CB -0.043 31.613 31.700 -0.072 0.000 1.675 141 G N -0.455 108.292 108.800 -0.088 0.000 4.047 141 G HA2 0.165 4.136 3.960 0.018 0.000 0.230 141 G HA3 0.165 4.136 3.960 0.018 0.000 0.230 141 G C 0.094 174.912 174.900 -0.136 0.000 3.044 141 G CA -0.572 44.474 45.100 -0.088 0.000 0.881 141 G HN 0.472 nan 8.290 nan 0.000 0.377 142 I N 0.294 120.766 120.570 -0.165 0.000 3.352 142 I HA -0.069 4.111 4.170 0.018 0.000 0.344 142 I C 0.115 175.996 176.117 -0.392 0.000 1.229 142 I CA 0.666 61.791 61.300 -0.292 0.000 1.458 142 I CB -0.596 37.234 38.000 -0.283 0.000 1.321 142 I HN 0.167 nan 8.210 nan 0.000 0.494 143 R N 5.922 126.134 120.500 -0.480 0.000 2.474 143 R HA 0.674 5.024 4.340 0.018 0.000 0.295 143 R C -1.049 174.854 176.300 -0.661 0.000 0.980 143 R CA -0.704 55.113 56.100 -0.473 0.000 0.934 143 R CB 1.815 31.939 30.300 -0.294 0.000 1.101 143 R HN 0.569 nan 8.270 nan 0.000 0.469 144 Y N -0.242 119.690 120.300 -0.614 0.000 2.625 144 Y HA 0.255 4.816 4.550 0.018 0.000 0.338 144 Y C -0.079 175.623 175.900 -0.330 0.000 1.123 144 Y CA -0.901 56.869 58.100 -0.550 0.000 1.046 144 Y CB 2.088 40.070 38.460 -0.797 0.000 1.299 144 Y HN 0.473 nan 8.280 nan 0.000 0.464 145 Q N -0.280 119.611 119.800 0.152 0.000 2.456 145 Q HA 0.561 4.911 4.340 0.018 0.000 0.284 145 Q C -2.139 174.008 176.000 0.246 0.000 1.061 145 Q CA -1.103 54.850 55.803 0.251 0.000 0.799 145 Q CB 2.381 31.198 28.738 0.131 0.000 1.445 145 Q HN 0.641 nan 8.270 nan 0.000 0.411 146 Y N 1.070 121.514 120.300 0.240 0.000 2.301 146 Y HA 0.266 4.827 4.550 0.018 0.000 0.325 146 Y C 0.755 176.723 175.900 0.113 0.000 1.203 146 Y CA 0.157 58.364 58.100 0.178 0.000 1.255 146 Y CB 1.181 39.734 38.460 0.154 0.000 1.232 146 Y HN 0.747 nan 8.280 nan 0.000 0.501 147 N N 0.350 119.215 118.700 0.275 0.000 2.257 147 N HA 0.071 4.821 4.740 0.018 0.000 0.200 147 N C -0.303 175.328 175.510 0.202 0.000 1.163 147 N CA 0.440 53.601 53.050 0.186 0.000 0.891 147 N CB 0.756 39.317 38.487 0.124 0.000 1.067 147 N HN 0.386 nan 8.380 nan 0.000 0.497 148 V N -1.555 118.535 119.914 0.292 0.000 3.284 148 V HA 0.571 4.702 4.120 0.018 0.000 0.309 148 V C 0.170 176.393 176.094 0.215 0.000 1.190 148 V CA -1.076 61.383 62.300 0.266 0.000 1.038 148 V CB 0.958 32.989 31.823 0.346 0.000 1.198 148 V HN -0.149 nan 8.190 nan 0.000 0.465 149 L N 2.002 123.303 121.223 0.130 0.000 2.360 149 L HA 0.446 4.797 4.340 0.018 0.000 0.276 149 L C -2.328 174.493 176.870 -0.081 0.000 1.121 149 L CA -1.356 53.472 54.840 -0.019 0.000 0.845 149 L CB 0.740 42.738 42.059 -0.102 0.000 1.143 149 L HN 0.490 nan 8.230 nan 0.000 0.452 150 P HA 0.206 nan 4.420 nan 0.000 0.282 150 P C -0.967 176.239 177.300 -0.158 0.000 1.249 150 P CA -0.703 62.110 63.100 -0.478 0.000 0.806 150 P CB 0.777 31.930 31.700 -0.912 0.000 0.984 151 Q N 1.031 120.787 119.800 -0.072 0.000 2.352 151 Q HA 0.450 4.801 4.340 0.018 0.000 0.260 151 Q C 1.431 177.521 176.000 0.150 0.000 0.976 151 Q CA 1.562 57.379 55.803 0.023 0.000 0.881 151 Q CB -0.168 28.511 28.738 -0.099 0.000 1.235 151 Q HN 0.781 nan 8.270 nan 0.000 0.419 152 G N 1.084 109.973 108.800 0.148 0.000 2.179 152 G HA2 -0.269 3.702 3.960 0.018 0.000 0.260 152 G HA3 -0.269 3.702 3.960 0.018 0.000 0.260 152 G C -0.516 174.494 174.900 0.183 0.000 0.977 152 G CA 0.144 45.367 45.100 0.205 0.000 0.641 152 G HN 0.593 nan 8.290 nan 0.000 0.533 153 W N 1.551 122.699 121.300 -0.254 0.000 2.313 153 W HA 0.664 5.335 4.660 0.018 0.000 0.328 153 W C 1.288 177.648 176.519 -0.265 0.000 1.197 153 W CA -0.609 56.464 57.345 -0.454 0.000 1.235 153 W CB 0.845 29.823 29.460 -0.804 0.000 1.158 153 W HN 0.026 nan 8.180 nan 0.000 0.578 154 K N 2.278 122.068 120.400 -1.018 0.000 2.015 154 K HA -0.187 4.144 4.320 0.018 0.000 0.216 154 K C 1.769 177.687 176.600 -1.136 0.000 1.052 154 K CA 2.186 57.937 56.287 -0.893 0.000 0.937 154 K CB -0.835 31.264 32.500 -0.668 0.000 0.719 154 K HN 0.754 nan 8.250 nan 0.000 0.446 155 G N -0.500 107.021 108.800 -2.131 0.000 2.848 155 G HA2 -0.078 3.893 3.960 0.018 0.000 0.208 155 G HA3 -0.078 3.893 3.960 0.018 0.000 0.208 155 G C 1.147 175.286 174.900 -1.269 0.000 1.152 155 G CA 0.285 44.124 45.100 -2.102 0.000 0.789 155 G HN 0.239 nan 8.290 nan 0.000 0.531 156 S N 1.530 116.717 115.700 -0.855 0.000 2.355 156 S HA -0.053 4.427 4.470 0.018 0.000 0.222 156 S C 0.039 174.149 174.600 -0.816 0.000 1.031 156 S CA 1.145 58.889 58.200 -0.760 0.000 0.993 156 S CB -0.601 62.094 63.200 -0.842 0.000 0.859 156 S HN 0.292 nan 8.310 nan 0.000 0.453 157 P HA 0.002 nan 4.420 nan 0.000 0.216 157 P C 1.445 178.604 177.300 -0.235 0.000 1.153 157 P CA 1.378 64.317 63.100 -0.267 0.000 0.848 157 P CB -0.091 31.507 31.700 -0.170 0.000 0.787 158 A N -0.687 121.915 122.820 -0.364 0.000 1.873 158 A HA -0.157 4.174 4.320 0.018 0.000 0.215 158 A C 2.207 179.617 177.584 -0.289 0.000 1.186 158 A CA 1.448 53.302 52.037 -0.304 0.000 0.616 158 A CB -1.620 17.165 19.000 -0.359 0.000 0.823 158 A HN 0.091 nan 8.150 nan 0.000 0.442 159 I N -1.741 118.584 120.570 -0.409 0.000 2.315 159 I HA -0.195 3.986 4.170 0.018 0.000 0.248 159 I C 2.339 178.352 176.117 -0.172 0.000 1.117 159 I CA 1.323 62.459 61.300 -0.272 0.000 1.404 159 I CB -0.310 37.526 38.000 -0.273 0.000 1.071 159 I HN 0.448 nan 8.210 nan 0.000 0.419 160 F N 1.879 121.631 119.950 -0.329 0.000 2.075 160 F HA -0.277 4.261 4.527 0.018 0.000 0.297 160 F C 2.579 178.285 175.800 -0.156 0.000 1.113 160 F CA 1.865 59.727 58.000 -0.229 0.000 1.218 160 F CB -0.586 38.268 39.000 -0.244 0.000 0.984 160 F HN -0.045 nan 8.300 nan 0.000 0.472 161 Q N 0.218 119.777 119.800 -0.402 0.000 2.077 161 Q HA -0.222 4.129 4.340 0.018 0.000 0.206 161 Q C 2.641 178.430 176.000 -0.351 0.000 0.989 161 Q CA 2.443 57.990 55.803 -0.428 0.000 0.853 161 Q CB -0.845 27.771 28.738 -0.202 0.000 0.907 161 Q HN 0.485 nan 8.270 nan 0.000 0.418 162 S N -1.114 114.445 115.700 -0.234 0.000 2.359 162 S HA -0.189 4.292 4.470 0.018 0.000 0.224 162 S C 1.979 176.456 174.600 -0.206 0.000 1.035 162 S CA 1.739 59.841 58.200 -0.164 0.000 1.018 162 S CB -0.359 62.780 63.200 -0.102 0.000 0.876 162 S HN 0.445 nan 8.310 nan 0.000 0.448 163 S N 1.031 116.580 115.700 -0.251 0.000 2.383 163 S HA -0.029 4.451 4.470 0.018 0.000 0.227 163 S C 1.794 176.184 174.600 -0.350 0.000 1.026 163 S CA 1.437 59.484 58.200 -0.254 0.000 0.981 163 S CB -0.431 62.658 63.200 -0.185 0.000 0.818 163 S HN 0.624 nan 8.310 nan 0.000 0.472 164 M N 2.109 121.418 119.600 -0.486 0.000 2.159 164 M HA -0.066 4.425 4.480 0.018 0.000 0.263 164 M C 1.903 178.006 176.300 -0.328 0.000 1.063 164 M CA 1.636 56.648 55.300 -0.480 0.000 1.110 164 M CB -1.341 30.835 32.600 -0.707 0.000 1.374 164 M HN 0.118 nan 8.290 nan 0.000 0.411 165 T N 0.667 115.052 114.554 -0.281 0.000 2.788 165 T HA -0.131 4.229 4.350 0.018 0.000 0.268 165 T C 1.800 176.408 174.700 -0.154 0.000 1.044 165 T CA 1.602 63.593 62.100 -0.182 0.000 1.139 165 T CB -0.137 68.646 68.868 -0.141 0.000 0.867 165 T HN 0.469 nan 8.240 nan 0.000 0.454 166 K N 0.327 120.616 120.400 -0.186 0.000 2.103 166 K HA 0.135 4.465 4.320 0.018 0.000 0.204 166 K C 2.186 178.653 176.600 -0.222 0.000 1.052 166 K CA 0.849 57.037 56.287 -0.165 0.000 0.945 166 K CB -0.175 32.226 32.500 -0.165 0.000 0.722 166 K HN 0.331 nan 8.250 nan 0.000 0.443 167 I N 0.785 121.126 120.570 -0.381 0.000 2.315 167 I HA -0.241 3.940 4.170 0.018 0.000 0.248 167 I C 1.869 177.930 176.117 -0.092 0.000 1.117 167 I CA 0.715 61.686 61.300 -0.548 0.000 1.404 167 I CB -0.027 37.478 38.000 -0.825 0.000 1.071 167 I HN 0.057 nan 8.210 nan 0.000 0.419 168 L N 0.462 121.629 121.223 -0.093 0.000 2.313 168 L HA -0.085 4.265 4.340 0.018 0.000 0.214 168 L C 2.307 179.201 176.870 0.041 0.000 1.119 168 L CA 1.407 56.239 54.840 -0.014 0.000 0.809 168 L CB -0.979 41.030 42.059 -0.083 0.000 0.933 168 L HN 0.260 nan 8.230 nan 0.000 0.449 169 E N -0.047 120.165 120.200 0.020 0.000 2.070 169 E HA -0.237 4.123 4.350 0.018 0.000 0.197 169 E C -0.527 176.112 176.600 0.065 0.000 1.004 169 E CA 1.615 58.036 56.400 0.035 0.000 0.805 169 E CB -0.498 29.210 29.700 0.013 0.000 0.744 169 E HN 0.322 nan 8.360 nan 0.000 0.451 170 P HA -0.149 nan 4.420 nan 0.000 0.215 170 P C 1.125 178.448 177.300 0.038 0.000 1.157 170 P CA 1.040 64.204 63.100 0.107 0.000 0.868 170 P CB -0.207 31.634 31.700 0.235 0.000 0.788 171 F N 0.642 120.481 119.950 -0.185 0.000 2.161 171 F HA -0.181 4.356 4.527 0.017 0.000 0.300 171 F C 2.200 177.920 175.800 -0.133 0.000 1.089 171 F CA 1.523 59.358 58.000 -0.274 0.000 1.282 171 F CB -0.241 38.464 39.000 -0.493 0.000 1.010 171 F HN -0.261 nan 8.300 nan 0.000 0.485 172 R N 0.190 120.772 120.500 0.137 0.000 2.092 172 R HA -0.118 4.232 4.340 0.018 0.000 0.231 172 R C 2.249 178.540 176.300 -0.016 0.000 1.119 172 R CA 1.377 57.526 56.100 0.083 0.000 0.970 172 R CB -0.325 30.025 30.300 0.084 0.000 0.864 172 R HN 0.299 nan 8.270 nan 0.000 0.440 173 K N 0.823 121.209 120.400 -0.024 0.000 2.026 173 K HA -0.172 4.159 4.320 0.018 0.000 0.208 173 K C 2.096 178.648 176.600 -0.081 0.000 1.048 173 K CA 1.407 57.672 56.287 -0.036 0.000 0.929 173 K CB -0.061 32.431 32.500 -0.015 0.000 0.713 173 K HN 0.290 nan 8.250 nan 0.000 0.439 174 Q N 0.180 119.896 119.800 -0.140 0.000 2.369 174 Q HA -0.022 4.329 4.340 0.018 0.000 0.206 174 Q C 0.240 176.097 176.000 -0.239 0.000 0.963 174 Q CA 0.593 56.286 55.803 -0.185 0.000 0.894 174 Q CB 0.166 28.763 28.738 -0.235 0.000 0.965 174 Q HN 0.217 nan 8.270 nan 0.000 0.475 175 N N 0.597 119.128 118.700 -0.281 0.000 2.757 175 N HA 0.118 4.868 4.740 0.018 0.000 0.296 175 N C -2.184 173.271 175.510 -0.093 0.000 1.874 175 N CA -0.885 52.017 53.050 -0.246 0.000 0.885 175 N CB 1.146 39.347 38.487 -0.477 0.000 1.242 175 N HN 0.112 nan 8.380 nan 0.000 0.488 176 P HA -0.153 nan 4.420 nan 0.000 0.223 176 P C 0.650 177.952 177.300 0.004 0.000 1.144 176 P CA 1.166 64.257 63.100 -0.016 0.000 0.783 176 P CB 0.361 32.051 31.700 -0.018 0.000 0.771 177 D N -0.354 120.045 120.400 -0.001 0.000 2.144 177 D HA -0.079 4.572 4.640 0.018 0.000 0.200 177 D C 0.952 177.284 176.300 0.053 0.000 0.978 177 D CA 0.533 54.546 54.000 0.022 0.000 0.833 177 D CB -0.374 40.436 40.800 0.017 0.000 0.961 177 D HN 0.133 nan 8.370 nan 0.000 0.470 178 I N 1.658 122.270 120.570 0.070 0.000 2.519 178 I HA 0.137 4.317 4.170 0.018 0.000 0.287 178 I C 0.246 176.428 176.117 0.109 0.000 1.047 178 I CA -1.259 60.112 61.300 0.118 0.000 1.381 178 I CB 1.520 39.637 38.000 0.195 0.000 1.417 178 I HN -0.222 nan 8.210 nan 0.000 0.540 179 V N 7.150 127.127 119.914 0.105 0.000 2.409 179 V HA 0.486 4.617 4.120 0.018 0.000 0.291 179 V C 0.060 176.211 176.094 0.096 0.000 1.020 179 V CA -0.510 61.840 62.300 0.084 0.000 0.848 179 V CB 1.872 33.727 31.823 0.054 0.000 0.990 179 V HN 0.432 nan 8.190 nan 0.000 0.430 180 I N 5.181 125.806 120.570 0.091 0.000 2.433 180 I HA 0.457 4.637 4.170 0.018 0.000 0.292 180 I C -1.287 174.905 176.117 0.125 0.000 1.001 180 I CA -0.821 60.529 61.300 0.084 0.000 1.119 180 I CB 1.854 39.871 38.000 0.028 0.000 1.289 180 I HN 0.601 nan 8.210 nan 0.000 0.438 181 Y N 6.010 126.318 120.300 0.014 0.000 2.376 181 Y HA 0.351 4.912 4.550 0.018 0.000 0.340 181 Y C -0.633 175.312 175.900 0.075 0.000 0.965 181 Y CA -0.589 57.517 58.100 0.011 0.000 1.078 181 Y CB 1.488 39.905 38.460 -0.071 0.000 1.193 181 Y HN 0.490 nan 8.280 nan 0.000 0.452 182 Q N 6.019 125.455 119.800 -0.607 0.000 2.340 182 Q HA 0.187 4.538 4.340 0.018 0.000 0.259 182 Q C -2.076 173.571 176.000 -0.588 0.000 0.964 182 Q CA -0.712 54.825 55.803 -0.442 0.000 0.900 182 Q CB 0.993 29.560 28.738 -0.285 0.000 1.228 182 Q HN 0.812 nan 8.270 nan 0.000 0.449 183 Y N 6.359 126.442 120.300 -0.362 0.000 2.555 183 Y HA 0.206 4.767 4.550 0.018 0.000 0.326 183 Y C 0.516 176.463 175.900 0.079 0.000 0.984 183 Y CA -0.231 57.829 58.100 -0.067 0.000 1.298 183 Y CB 0.155 38.827 38.460 0.352 0.000 1.094 183 Y HN 0.989 nan 8.280 nan 0.000 0.500 184 M N 1.308 120.722 119.600 -0.310 0.000 7.319 184 M HA -0.457 4.034 4.480 0.018 0.000 0.288 184 M C 0.568 176.876 176.300 0.012 0.000 0.480 184 M CA 2.511 57.681 55.300 -0.217 0.000 1.311 184 M CB -1.007 31.313 32.600 -0.467 0.000 0.421 184 M HN 0.556 nan 8.290 nan 0.000 0.490 185 D N 0.378 120.741 120.400 -0.061 0.000 2.354 185 D HA 0.124 4.775 4.640 0.018 0.000 0.209 185 D C -0.348 175.942 176.300 -0.018 0.000 1.015 185 D CA 0.540 54.518 54.000 -0.036 0.000 0.867 185 D CB 0.149 40.871 40.800 -0.130 0.000 0.933 185 D HN 0.306 nan 8.370 nan 0.000 0.520 186 D N -0.043 120.348 120.400 -0.014 0.000 2.326 186 D HA 0.335 4.985 4.640 0.018 0.000 0.251 186 D C -0.486 175.746 176.300 -0.113 0.000 1.023 186 D CA -0.504 53.434 54.000 -0.103 0.000 0.966 186 D CB 2.143 42.836 40.800 -0.179 0.000 1.156 186 D HN -0.139 nan 8.370 nan 0.000 0.494 187 L N 1.614 122.700 121.223 -0.228 0.000 2.406 187 L HA 0.261 4.611 4.340 0.018 0.000 0.270 187 L C -1.378 175.358 176.870 -0.224 0.000 0.982 187 L CA -0.588 54.163 54.840 -0.148 0.000 0.843 187 L CB 1.017 43.004 42.059 -0.121 0.000 1.225 187 L HN 0.257 nan 8.230 nan 0.000 0.412 188 Y N 3.313 123.573 120.300 -0.068 0.000 2.327 188 Y HA 0.595 5.156 4.550 0.018 0.000 0.336 188 Y C 0.091 175.981 175.900 -0.017 0.000 1.035 188 Y CA -0.573 57.472 58.100 -0.092 0.000 1.165 188 Y CB 1.522 39.914 38.460 -0.113 0.000 1.181 188 Y HN 0.203 nan 8.280 nan 0.000 0.494 189 V N 3.467 123.459 119.914 0.130 0.000 2.443 189 V HA 0.722 4.853 4.120 0.018 0.000 0.293 189 V C 0.156 176.383 176.094 0.221 0.000 1.021 189 V CA -0.750 61.629 62.300 0.131 0.000 0.848 189 V CB 1.397 33.253 31.823 0.055 0.000 0.998 189 V HN 0.923 nan 8.190 nan 0.000 0.424 190 G N 2.679 111.592 108.800 0.189 0.000 2.481 190 G HA2 0.832 4.802 3.960 0.018 0.000 0.315 190 G HA3 0.832 4.802 3.960 0.018 0.000 0.315 190 G C -0.606 174.410 174.900 0.195 0.000 1.231 190 G CA -0.090 45.126 45.100 0.192 0.000 0.968 190 G HN 1.010 nan 8.290 nan 0.000 0.482 191 S N -0.849 114.960 115.700 0.183 0.000 2.643 191 S HA 0.504 4.985 4.470 0.018 0.000 0.270 191 S C -1.121 173.533 174.600 0.091 0.000 1.166 191 S CA -0.658 57.642 58.200 0.168 0.000 0.815 191 S CB 2.036 65.409 63.200 0.289 0.000 1.139 191 S HN 0.321 nan 8.310 nan 0.000 0.472 192 D N 0.695 121.145 120.400 0.084 0.000 2.469 192 D HA 0.313 4.964 4.640 0.018 0.000 0.215 192 D C 0.312 176.647 176.300 0.059 0.000 1.154 192 D CA -0.023 54.007 54.000 0.051 0.000 0.832 192 D CB 0.169 40.992 40.800 0.039 0.000 1.008 192 D HN 0.452 nan 8.370 nan 0.000 0.506 193 L N 1.686 122.969 121.223 0.099 0.000 2.482 193 L HA 0.033 4.384 4.340 0.018 0.000 0.273 193 L C 1.045 177.964 176.870 0.080 0.000 1.228 193 L CA -0.266 54.633 54.840 0.097 0.000 0.827 193 L CB 0.086 42.230 42.059 0.141 0.000 1.099 193 L HN 0.006 nan 8.230 nan 0.000 0.494 194 E N 1.958 122.196 120.200 0.064 0.000 2.415 194 E HA -0.036 4.325 4.350 0.018 0.000 0.262 194 E C 1.167 177.811 176.600 0.074 0.000 1.038 194 E CA -0.420 56.011 56.400 0.051 0.000 0.921 194 E CB 0.468 30.193 29.700 0.041 0.000 0.950 194 E HN 0.527 nan 8.360 nan 0.000 0.438 195 I N 1.123 121.727 120.570 0.057 0.000 2.300 195 I HA -0.213 3.967 4.170 0.018 0.000 0.252 195 I C 1.490 177.677 176.117 0.115 0.000 1.119 195 I CA 2.283 63.630 61.300 0.077 0.000 1.384 195 I CB -1.917 36.108 38.000 0.042 0.000 1.062 195 I HN 0.671 nan 8.210 nan 0.000 0.426 196 G N 0.275 109.125 108.800 0.084 0.000 2.403 196 G HA2 -0.263 3.708 3.960 0.018 0.000 0.216 196 G HA3 -0.263 3.708 3.960 0.018 0.000 0.216 196 G C 1.534 176.483 174.900 0.081 0.000 1.154 196 G CA 0.726 45.870 45.100 0.074 0.000 0.784 196 G HN 0.451 nan 8.290 nan 0.000 0.538 197 Q N 0.122 119.972 119.800 0.085 0.000 2.084 197 Q HA -0.102 4.249 4.340 0.018 0.000 0.202 197 Q C 2.110 178.169 176.000 0.099 0.000 0.978 197 Q CA 1.887 57.736 55.803 0.077 0.000 0.844 197 Q CB -0.585 28.195 28.738 0.071 0.000 0.898 197 Q HN 0.707 nan 8.270 nan 0.000 0.426 198 H N -0.186 118.913 119.070 0.048 0.000 2.270 198 H HA -0.071 4.496 4.556 0.018 0.000 0.299 198 H C 2.057 177.423 175.328 0.063 0.000 1.077 198 H CA 2.331 58.415 56.048 0.060 0.000 1.294 198 H CB -0.089 29.709 29.762 0.060 0.000 1.371 198 H HN 0.211 nan 8.280 nan 0.000 0.491 199 R N -0.483 120.097 120.500 0.133 0.000 2.103 199 R HA -0.155 4.196 4.340 0.018 0.000 0.242 199 R C 1.894 178.197 176.300 0.004 0.000 1.142 199 R CA 2.130 58.268 56.100 0.062 0.000 0.960 199 R CB -0.440 29.917 30.300 0.094 0.000 0.858 199 R HN 0.409 nan 8.270 nan 0.000 0.439 200 T N 1.004 115.570 114.554 0.020 0.000 2.821 200 T HA -0.057 4.303 4.350 0.018 0.000 0.267 200 T C 1.647 176.358 174.700 0.019 0.000 1.046 200 T CA 0.965 63.078 62.100 0.021 0.000 1.139 200 T CB -0.030 68.856 68.868 0.030 0.000 0.871 200 T HN 0.147 nan 8.240 nan 0.000 0.454 201 K N 1.048 121.447 120.400 -0.003 0.000 2.057 201 K HA 0.071 4.401 4.320 0.018 0.000 0.207 201 K C 2.204 178.827 176.600 0.039 0.000 1.049 201 K CA 0.689 57.001 56.287 0.042 0.000 0.931 201 K CB -0.599 31.913 32.500 0.020 0.000 0.714 201 K HN 0.287 nan 8.250 nan 0.000 0.440 202 I N 1.778 122.286 120.570 -0.103 0.000 2.264 202 I HA -0.233 3.947 4.170 0.018 0.000 0.248 202 I C 1.969 178.067 176.117 -0.031 0.000 1.111 202 I CA 1.353 62.588 61.300 -0.108 0.000 1.382 202 I CB -0.780 37.129 38.000 -0.152 0.000 1.060 202 I HN 0.177 nan 8.210 nan 0.000 0.418 203 E N 0.776 120.976 120.200 0.000 0.000 2.106 203 E HA -0.184 4.176 4.350 0.018 0.000 0.192 203 E C 2.050 178.688 176.600 0.064 0.000 0.984 203 E CA 0.884 57.300 56.400 0.026 0.000 0.806 203 E CB -0.162 29.555 29.700 0.027 0.000 0.750 203 E HN 0.583 nan 8.360 nan 0.000 0.458 204 E N 0.654 120.920 120.200 0.110 0.000 2.150 204 E HA -0.093 4.267 4.350 0.018 0.000 0.193 204 E C 2.252 179.009 176.600 0.261 0.000 0.985 204 E CA 0.281 56.803 56.400 0.204 0.000 0.814 204 E CB -0.034 29.817 29.700 0.251 0.000 0.752 204 E HN 0.172 nan 8.360 nan 0.000 0.466 205 L N 0.878 122.155 121.223 0.091 0.000 2.027 205 L HA -0.171 4.180 4.340 0.018 0.000 0.206 205 L C 2.524 179.359 176.870 -0.058 0.000 1.074 205 L CA 1.279 55.952 54.840 -0.279 0.000 0.745 205 L CB -0.116 41.662 42.059 -0.468 0.000 0.898 205 L HN 0.084 nan 8.230 nan 0.000 0.433 206 R N -0.794 119.697 120.500 -0.016 0.000 2.103 206 R HA -0.221 4.129 4.340 0.018 0.000 0.242 206 R C 2.264 178.603 176.300 0.065 0.000 1.142 206 R CA 1.411 57.522 56.100 0.018 0.000 0.960 206 R CB -0.262 30.046 30.300 0.013 0.000 0.858 206 R HN 0.439 nan 8.270 nan 0.000 0.439 207 Q N -0.310 119.546 119.800 0.092 0.000 2.050 207 Q HA -0.198 4.152 4.340 0.018 0.000 0.202 207 Q C 1.996 178.080 176.000 0.140 0.000 0.980 207 Q CA 1.745 57.610 55.803 0.104 0.000 0.840 207 Q CB -0.569 28.236 28.738 0.112 0.000 0.898 207 Q HN 0.515 nan 8.270 nan 0.000 0.424 208 H N 0.305 119.448 119.070 0.120 0.000 2.319 208 H HA -0.076 4.490 4.556 0.018 0.000 0.299 208 H C 1.985 177.474 175.328 0.268 0.000 1.092 208 H CA 1.784 57.950 56.048 0.196 0.000 1.302 208 H CB -0.195 29.709 29.762 0.237 0.000 1.373 208 H HN 0.122 nan 8.280 nan 0.000 0.497 209 L N -0.595 120.748 121.223 0.200 0.000 2.201 209 L HA -0.108 4.243 4.340 0.018 0.000 0.212 209 L C 2.253 179.234 176.870 0.184 0.000 1.105 209 L CA 0.444 55.397 54.840 0.188 0.000 0.775 209 L CB -0.243 41.875 42.059 0.097 0.000 0.913 209 L HN 0.289 nan 8.230 nan 0.000 0.440 210 L N -0.095 121.192 121.223 0.108 0.000 2.201 210 L HA -0.112 4.239 4.340 0.018 0.000 0.212 210 L C 2.620 179.507 176.870 0.027 0.000 1.105 210 L CA 1.444 56.326 54.840 0.070 0.000 0.775 210 L CB -0.461 41.623 42.059 0.042 0.000 0.913 210 L HN 0.126 nan 8.230 nan 0.000 0.440 211 R N -1.761 118.710 120.500 -0.048 0.000 2.193 211 R HA -0.175 4.176 4.340 0.018 0.000 0.229 211 R C 0.844 176.941 176.300 -0.339 0.000 1.110 211 R CA 1.677 57.614 56.100 -0.272 0.000 0.988 211 R CB -0.392 29.600 30.300 -0.513 0.000 0.871 211 R HN 0.445 nan 8.270 nan 0.000 0.458 212 W N -0.447 120.814 121.300 -0.065 0.000 2.966 212 W HA 0.373 5.043 4.660 0.018 0.000 0.406 212 W C 0.901 177.425 176.519 0.008 0.000 1.027 212 W CA 0.160 57.487 57.345 -0.030 0.000 1.930 212 W CB 0.457 29.892 29.460 -0.040 0.000 1.144 212 W HN 0.176 nan 8.180 nan 0.000 0.626 213 G N 0.751 109.660 108.800 0.181 0.000 2.159 213 G HA2 -0.312 3.659 3.960 0.018 0.000 0.256 213 G HA3 -0.312 3.659 3.960 0.018 0.000 0.256 213 G C -0.117 174.864 174.900 0.135 0.000 0.977 213 G CA -0.323 44.857 45.100 0.133 0.000 0.652 213 G HN 0.173 nan 8.290 nan 0.000 0.531 214 L N 2.369 123.685 121.223 0.155 0.000 2.278 214 L HA 0.521 4.871 4.340 0.018 0.000 0.287 214 L C 1.152 178.074 176.870 0.086 0.000 1.072 214 L CA 0.039 54.954 54.840 0.124 0.000 0.819 214 L CB 1.235 43.375 42.059 0.136 0.000 1.176 214 L HN 0.331 nan 8.230 nan 0.000 0.435 215 T N -0.534 114.060 114.554 0.066 0.000 2.882 215 T HA 0.712 5.073 4.350 0.018 0.000 0.287 215 T C 0.071 174.791 174.700 0.033 0.000 0.992 215 T CA -0.694 61.435 62.100 0.048 0.000 1.076 215 T CB 1.485 70.379 68.868 0.044 0.000 0.961 215 T HN 0.616 nan 8.240 nan 0.000 0.490 216 T N -0.139 114.432 114.554 0.027 0.000 2.883 216 T HA 0.699 5.060 4.350 0.018 0.000 0.296 216 T C -3.097 171.618 174.700 0.025 0.000 1.117 216 T CA -1.786 60.323 62.100 0.015 0.000 1.006 216 T CB 1.356 70.225 68.868 0.001 0.000 1.191 216 T HN 0.583 nan 8.240 nan 0.000 0.508 217 P HA 0.224 nan 4.420 nan 0.000 0.276 217 P C -0.546 176.772 177.300 0.031 0.000 1.230 217 P CA -0.205 62.931 63.100 0.059 0.000 0.776 217 P CB 0.604 32.351 31.700 0.078 0.000 0.888 218 D N 2.438 122.839 120.400 0.002 0.000 2.360 218 D HA -0.017 4.634 4.640 0.018 0.000 0.242 218 D C 1.055 177.315 176.300 -0.067 0.000 1.184 218 D CA -0.409 53.556 54.000 -0.058 0.000 0.930 218 D CB 1.161 41.886 40.800 -0.125 0.000 1.161 218 D HN 0.072 nan 8.370 nan 0.000 0.447 219 K N 0.994 121.366 120.400 -0.046 0.000 2.107 219 K HA -0.245 4.086 4.320 0.018 0.000 0.211 219 K C 1.795 178.379 176.600 -0.026 0.000 1.049 219 K CA 1.717 57.996 56.287 -0.013 0.000 0.927 219 K CB -0.120 32.381 32.500 0.001 0.000 0.714 219 K HN 0.337 nan 8.250 nan 0.000 0.452 220 K N -0.415 119.911 120.400 -0.122 0.000 2.097 220 K HA -0.136 4.194 4.320 0.018 0.000 0.206 220 K C 1.141 177.759 176.600 0.030 0.000 1.049 220 K CA 1.678 57.895 56.287 -0.117 0.000 0.933 220 K CB -0.199 32.123 32.500 -0.298 0.000 0.717 220 K HN 0.596 nan 8.250 nan 0.000 0.442 221 H N -0.308 118.784 119.070 0.037 0.000 2.487 221 H HA 0.174 4.741 4.556 0.018 0.000 0.290 221 H C -0.139 175.214 175.328 0.042 0.000 1.081 221 H CA -0.516 55.554 56.048 0.036 0.000 1.116 221 H CB 0.492 30.269 29.762 0.026 0.000 1.560 221 H HN 0.096 nan 8.280 nan 0.000 0.548 222 Q N 1.573 121.458 119.800 0.143 0.000 2.230 222 Q HA 0.246 4.597 4.340 0.018 0.000 0.248 222 Q C -0.271 175.820 176.000 0.151 0.000 0.915 222 Q CA -0.683 55.192 55.803 0.120 0.000 0.900 222 Q CB 1.753 30.553 28.738 0.104 0.000 1.229 222 Q HN 0.299 nan 8.270 nan 0.000 0.439 223 K N 1.962 122.466 120.400 0.174 0.000 2.326 223 K HA 0.153 4.483 4.320 0.018 0.000 0.275 223 K C -0.331 176.512 176.600 0.404 0.000 1.018 223 K CA -0.227 56.219 56.287 0.265 0.000 0.962 223 K CB 0.584 33.263 32.500 0.298 0.000 0.953 223 K HN 0.369 nan 8.250 nan 0.000 0.475 224 E N 2.698 123.040 120.200 0.236 0.000 2.191 224 E HA 0.294 4.654 4.350 0.018 0.000 0.274 224 E C -2.348 174.057 176.600 -0.325 0.000 0.948 224 E CA -2.455 53.972 56.400 0.045 0.000 0.802 224 E CB 1.123 30.832 29.700 0.015 0.000 1.137 224 E HN 0.330 nan 8.360 nan 0.000 0.397 225 P HA 0.062 nan 4.420 nan 0.000 0.270 225 P C -2.277 174.722 177.300 -0.502 0.000 1.227 225 P CA -0.655 61.782 63.100 -1.104 0.000 0.788 225 P CB -0.264 30.972 31.700 -0.773 0.000 0.926 226 P HA 0.204 nan 4.420 nan 0.000 0.274 226 P C -1.051 176.028 177.300 -0.368 0.000 1.237 226 P CA 0.104 62.841 63.100 -0.604 0.000 0.793 226 P CB 0.378 31.726 31.700 -0.588 0.000 0.977 227 F N 0.436 120.422 119.950 0.059 0.000 2.420 227 F HA 0.357 4.894 4.527 0.017 0.000 0.342 227 F C 0.695 176.634 175.800 0.232 0.000 1.113 227 F CA -0.787 57.322 58.000 0.181 0.000 1.059 227 F CB 0.817 39.981 39.000 0.272 0.000 1.128 227 F HN 0.017 nan 8.300 nan 0.000 0.475 228 L N 3.500 124.981 121.223 0.431 0.000 2.268 228 L HA 0.237 4.587 4.340 0.018 0.000 0.289 228 L C -1.176 175.971 176.870 0.461 0.000 1.064 228 L CA -0.297 54.765 54.840 0.370 0.000 0.824 228 L CB 0.506 42.718 42.059 0.255 0.000 1.202 228 L HN 0.707 nan 8.230 nan 0.000 0.433 229 W N 6.383 127.832 121.300 0.247 0.000 2.739 229 W HA 0.388 5.058 4.660 0.017 0.000 0.331 229 W C 0.107 176.744 176.519 0.198 0.000 1.049 229 W CA -0.809 56.647 57.345 0.184 0.000 1.234 229 W CB 1.252 30.767 29.460 0.091 0.000 1.404 229 W HN 0.334 nan 8.180 nan 0.000 0.477 230 M N 5.524 124.855 119.600 -0.448 0.000 2.436 230 M HA -0.225 4.265 4.480 0.018 0.000 0.197 230 M C 1.018 177.142 176.300 -0.294 0.000 0.442 230 M CA 1.929 56.906 55.300 -0.538 0.000 0.473 230 M CB -2.421 29.551 32.600 -1.047 0.000 1.685 230 M HN 1.453 nan 8.290 nan 0.000 0.835 231 G N -1.776 106.930 108.800 -0.155 0.000 2.141 231 G HA2 -0.268 3.702 3.960 0.018 0.000 0.231 231 G HA3 -0.268 3.702 3.960 0.018 0.000 0.231 231 G C -0.369 174.544 174.900 0.021 0.000 0.984 231 G CA 0.268 45.278 45.100 -0.150 0.000 0.660 231 G HN 0.547 nan 8.290 nan 0.000 0.525 232 Y N -0.344 120.158 120.300 0.337 0.000 2.598 232 Y HA 0.728 5.288 4.550 0.017 0.000 0.340 232 Y C 0.341 176.454 175.900 0.355 0.000 1.038 232 Y CA -1.326 57.009 58.100 0.391 0.000 1.100 232 Y CB 1.624 40.308 38.460 0.374 0.000 1.281 232 Y HN 0.080 nan 8.280 nan 0.000 0.488 233 E N 2.018 122.554 120.200 0.561 0.000 2.235 233 E HA 0.371 4.731 4.350 0.018 0.000 0.252 233 E C -1.907 174.967 176.600 0.457 0.000 0.886 233 E CA -0.650 55.997 56.400 0.411 0.000 0.767 233 E CB 0.742 30.639 29.700 0.329 0.000 1.205 233 E HN 0.387 nan 8.360 nan 0.000 0.421 234 L N 4.809 126.259 121.223 0.379 0.000 2.289 234 L HA 0.404 4.755 4.340 0.018 0.000 0.285 234 L C 0.249 177.217 176.870 0.164 0.000 1.049 234 L CA -0.398 54.667 54.840 0.375 0.000 0.804 234 L CB 0.754 43.008 42.059 0.325 0.000 1.195 234 L HN 0.573 nan 8.230 nan 0.000 0.428 235 H N 3.622 122.854 119.070 0.271 0.000 2.651 235 H HA 0.314 4.880 4.556 0.018 0.000 0.353 235 H C -1.648 173.841 175.328 0.268 0.000 1.178 235 H CA -1.599 54.543 56.048 0.156 0.000 1.224 235 H CB 1.877 31.691 29.762 0.087 0.000 1.702 235 H HN 0.290 nan 8.280 nan 0.000 0.550 236 P HA -0.127 nan 4.420 nan 0.000 0.220 236 P C 0.736 178.267 177.300 0.385 0.000 1.148 236 P CA 1.304 64.554 63.100 0.249 0.000 0.803 236 P CB 0.284 32.060 31.700 0.127 0.000 0.782 237 D N -1.520 119.091 120.400 0.351 0.000 2.398 237 D HA 0.038 4.689 4.640 0.018 0.000 0.210 237 D C 0.508 176.848 176.300 0.068 0.000 1.094 237 D CA 0.238 54.399 54.000 0.268 0.000 0.839 237 D CB 0.088 40.948 40.800 0.100 0.000 0.963 237 D HN 0.242 nan 8.370 nan 0.000 0.506 238 K N -1.063 119.320 120.400 -0.028 0.000 2.615 238 K HA 0.416 4.747 4.320 0.018 0.000 0.291 238 K C -1.462 175.075 176.600 -0.105 0.000 1.017 238 K CA -1.044 55.027 56.287 -0.360 0.000 0.882 238 K CB 1.337 33.641 32.500 -0.327 0.000 1.522 238 K HN 0.126 nan 8.250 nan 0.000 0.412 239 W N 0.271 121.432 121.300 -0.232 0.000 3.047 239 W HA 0.758 5.428 4.660 0.017 0.000 0.341 239 W C -1.666 174.905 176.519 0.086 0.000 1.225 239 W CA -0.897 56.474 57.345 0.043 0.000 1.150 239 W CB 1.404 30.851 29.460 -0.023 0.000 1.470 239 W HN 0.852 nan 8.180 nan 0.000 0.578 240 T N 0.005 114.652 114.554 0.156 0.000 2.677 240 T HA 0.418 4.779 4.350 0.018 0.000 0.305 240 T C -1.154 173.776 174.700 0.384 0.000 1.569 240 T CA -0.223 61.755 62.100 -0.204 0.000 0.984 240 T CB 0.883 69.446 68.868 -0.508 0.000 1.629 240 T HN 0.933 nan 8.240 nan 0.000 0.494 241 V N 1.808 121.876 119.914 0.256 0.000 2.686 241 V HA 0.602 4.732 4.120 0.018 0.000 0.295 241 V C 0.443 176.708 176.094 0.285 0.000 1.057 241 V CA -0.759 61.750 62.300 0.348 0.000 1.012 241 V CB 0.896 32.874 31.823 0.259 0.000 1.006 241 V HN 0.956 nan 8.190 nan 0.000 0.477 242 Q N 2.331 122.302 119.800 0.286 0.000 2.311 242 Q HA 0.335 4.686 4.340 0.018 0.000 0.272 242 Q C -2.408 173.691 176.000 0.164 0.000 1.012 242 Q CA -1.568 54.356 55.803 0.203 0.000 0.891 242 Q CB -0.563 28.275 28.738 0.167 0.000 1.201 242 Q HN 0.601 nan 8.270 nan 0.000 0.391 243 P HA -0.150 nan 4.420 nan 0.000 0.257 243 P C -0.693 176.649 177.300 0.070 0.000 1.144 243 P CA 0.809 63.965 63.100 0.093 0.000 0.761 243 P CB 0.166 31.912 31.700 0.078 0.000 0.734 244 I N 3.534 124.132 120.570 0.046 0.000 2.377 244 I HA 0.534 4.715 4.170 0.018 0.000 0.293 244 I C -1.011 175.102 176.117 -0.005 0.000 0.987 244 I CA -0.989 60.327 61.300 0.026 0.000 1.185 244 I CB 1.713 39.733 38.000 0.033 0.000 1.341 244 I HN 0.043 nan 8.210 nan 0.000 0.455 245 V N 8.216 128.134 119.914 0.006 0.000 2.448 245 V HA 0.465 4.596 4.120 0.018 0.000 0.295 245 V C -0.520 175.588 176.094 0.023 0.000 1.025 245 V CA -0.662 61.641 62.300 0.006 0.000 0.859 245 V CB 1.800 33.629 31.823 0.011 0.000 0.988 245 V HN 0.711 nan 8.190 nan 0.000 0.431 246 L N 8.351 129.591 121.223 0.028 0.000 2.290 246 L HA 0.465 4.815 4.340 0.018 0.000 0.284 246 L C -1.948 174.983 176.870 0.102 0.000 1.078 246 L CA -1.537 53.349 54.840 0.076 0.000 0.815 246 L CB 1.274 43.370 42.059 0.063 0.000 1.162 246 L HN 0.541 nan 8.230 nan 0.000 0.435 247 P HA 0.053 nan 4.420 nan 0.000 0.272 247 P C -0.408 176.974 177.300 0.136 0.000 1.223 247 P CA -0.259 62.884 63.100 0.071 0.000 0.784 247 P CB 0.663 32.332 31.700 -0.051 0.000 0.923 248 E N 0.951 121.171 120.200 0.032 0.000 2.723 248 E HA 0.097 4.457 4.350 0.018 0.000 0.219 248 E C -0.419 176.170 176.600 -0.018 0.000 1.060 248 E CA -0.250 56.189 56.400 0.064 0.000 1.291 248 E CB -0.438 29.282 29.700 0.034 0.000 1.265 248 E HN 0.202 nan 8.360 nan 0.000 0.438 249 K N 0.256 120.550 120.400 -0.177 0.000 2.180 249 K HA 0.068 4.399 4.320 0.018 0.000 0.251 249 K C 0.146 176.658 176.600 -0.147 0.000 1.014 249 K CA 0.360 56.403 56.287 -0.406 0.000 0.913 249 K CB 0.604 32.412 32.500 -1.154 0.000 1.008 249 K HN 0.171 nan 8.250 nan 0.000 0.490 250 D N -1.478 118.830 120.400 -0.153 0.000 2.479 250 D HA 0.004 4.655 4.640 0.018 0.000 0.216 250 D C 0.053 176.370 176.300 0.029 0.000 1.110 250 D CA -0.049 53.962 54.000 0.018 0.000 0.841 250 D CB 0.546 41.349 40.800 0.005 0.000 1.040 250 D HN 0.149 nan 8.370 nan 0.000 0.505 251 S N -0.272 115.339 115.700 -0.148 0.000 2.605 251 S HA 0.534 5.015 4.470 0.018 0.000 0.308 251 S C -1.947 172.507 174.600 -0.242 0.000 1.113 251 S CA -0.741 57.411 58.200 -0.080 0.000 1.049 251 S CB 0.380 63.526 63.200 -0.090 0.000 1.001 251 S HN 0.170 nan 8.310 nan 0.000 0.480 252 W N 2.715 124.010 121.300 -0.009 0.000 2.471 252 W HA 0.438 5.110 4.660 0.020 0.000 0.318 252 W C 0.525 177.039 176.519 -0.009 0.000 1.034 252 W CA -0.513 56.826 57.345 -0.009 0.000 1.224 252 W CB 1.588 31.043 29.460 -0.010 0.000 1.335 252 W HN 0.391 nan 8.180 nan 0.000 0.452 253 T N 1.609 116.274 114.554 0.185 0.000 2.899 253 T HA 0.088 4.449 4.350 0.018 0.000 0.284 253 T C 1.228 176.008 174.700 0.133 0.000 1.004 253 T CA -0.466 61.701 62.100 0.111 0.000 1.043 253 T CB 1.602 70.498 68.868 0.047 0.000 1.013 253 T HN 0.269 nan 8.240 nan 0.000 0.518 254 V N 2.725 122.689 119.914 0.083 0.000 2.332 254 V HA -0.179 3.952 4.120 0.018 0.000 0.248 254 V C 2.642 178.776 176.094 0.066 0.000 1.055 254 V CA 1.749 64.087 62.300 0.064 0.000 1.038 254 V CB -0.534 31.312 31.823 0.038 0.000 0.651 254 V HN 0.801 nan 8.190 nan 0.000 0.450 255 N N -0.167 118.567 118.700 0.056 0.000 2.166 255 N HA -0.190 4.560 4.740 0.018 0.000 0.186 255 N C 1.578 177.131 175.510 0.072 0.000 1.019 255 N CA 1.561 54.639 53.050 0.047 0.000 0.856 255 N CB -0.154 38.350 38.487 0.028 0.000 0.993 255 N HN 0.485 nan 8.380 nan 0.000 0.426 256 D N 0.871 121.339 120.400 0.112 0.000 2.104 256 D HA -0.114 4.536 4.640 0.018 0.000 0.194 256 D C 2.086 178.531 176.300 0.243 0.000 0.994 256 D CA 0.764 54.875 54.000 0.186 0.000 0.830 256 D CB -0.150 40.811 40.800 0.268 0.000 0.959 256 D HN 0.386 nan 8.370 nan 0.000 0.452 257 I N 1.005 121.698 120.570 0.205 0.000 2.252 257 I HA -0.257 3.924 4.170 0.018 0.000 0.245 257 I C 2.482 178.630 176.117 0.052 0.000 1.102 257 I CA 0.957 62.317 61.300 0.100 0.000 1.385 257 I CB -0.215 37.809 38.000 0.040 0.000 1.064 257 I HN -0.030 nan 8.210 nan 0.000 0.414 258 Q N 0.502 120.332 119.800 0.050 0.000 2.167 258 Q HA -0.208 4.143 4.340 0.018 0.000 0.202 258 Q C 2.121 178.139 176.000 0.031 0.000 0.970 258 Q CA 1.153 56.974 55.803 0.029 0.000 0.855 258 Q CB -0.101 28.650 28.738 0.022 0.000 0.911 258 Q HN 0.302 nan 8.270 nan 0.000 0.438 259 K N 0.833 121.261 120.400 0.047 0.000 2.062 259 K HA -0.100 4.230 4.320 0.018 0.000 0.205 259 K C 1.818 178.447 176.600 0.049 0.000 1.051 259 K CA 0.547 56.856 56.287 0.038 0.000 0.941 259 K CB -0.391 32.133 32.500 0.040 0.000 0.719 259 K HN 0.041 nan 8.250 nan 0.000 0.440 260 L N 0.210 121.481 121.223 0.080 0.000 2.017 260 L HA -0.149 4.201 4.340 0.018 0.000 0.208 260 L C 1.811 178.698 176.870 0.027 0.000 1.073 260 L CA 1.493 56.376 54.840 0.071 0.000 0.745 260 L CB -0.378 41.730 42.059 0.083 0.000 0.894 260 L HN -0.049 nan 8.230 nan 0.000 0.432 261 V N -0.173 119.751 119.914 0.015 0.000 2.407 261 V HA -0.205 3.925 4.120 0.018 0.000 0.248 261 V C 2.572 178.684 176.094 0.030 0.000 1.055 261 V CA 1.707 64.012 62.300 0.009 0.000 1.049 261 V CB -1.587 30.236 31.823 -0.000 0.000 0.662 261 V HN 0.632 nan 8.190 nan 0.000 0.455 262 G N -0.313 108.506 108.800 0.030 0.000 2.433 262 G HA2 -0.253 3.717 3.960 0.018 0.000 0.216 262 G HA3 -0.253 3.717 3.960 0.018 0.000 0.216 262 G C 1.671 176.610 174.900 0.066 0.000 1.186 262 G CA 0.930 46.052 45.100 0.036 0.000 0.779 262 G HN 0.445 nan 8.290 nan 0.000 0.543 263 K N -0.615 119.816 120.400 0.051 0.000 2.009 263 K HA -0.044 4.287 4.320 0.018 0.000 0.210 263 K C 2.466 179.144 176.600 0.130 0.000 1.049 263 K CA 0.916 57.251 56.287 0.080 0.000 0.929 263 K CB -0.359 32.169 32.500 0.046 0.000 0.714 263 K HN 0.134 nan 8.250 nan 0.000 0.440 264 L N 1.784 123.051 121.223 0.073 0.000 2.043 264 L HA -0.235 4.116 4.340 0.018 0.000 0.212 264 L C 1.904 178.826 176.870 0.087 0.000 1.075 264 L CA 1.690 56.559 54.840 0.049 0.000 0.752 264 L CB -1.037 41.028 42.059 0.011 0.000 0.891 264 L HN 0.206 nan 8.230 nan 0.000 0.432 265 N N -1.357 117.406 118.700 0.106 0.000 2.069 265 N HA -0.276 4.474 4.740 0.018 0.000 0.191 265 N C 1.792 177.423 175.510 0.202 0.000 1.031 265 N CA 1.490 54.616 53.050 0.127 0.000 0.852 265 N CB -0.358 38.200 38.487 0.119 0.000 1.018 265 N HN 0.498 nan 8.380 nan 0.000 0.423 266 W N 1.271 122.584 121.300 0.022 0.000 2.338 266 W HA -0.221 4.450 4.660 0.019 0.000 0.304 266 W C 1.824 178.391 176.519 0.080 0.000 1.212 266 W CA 1.498 58.862 57.345 0.032 0.000 1.264 266 W CB -0.272 29.182 29.460 -0.010 0.000 1.142 266 W HN 0.146 nan 8.180 nan 0.000 0.512 267 A N 0.157 123.093 122.820 0.192 0.000 2.019 267 A HA -0.176 4.155 4.320 0.018 0.000 0.219 267 A C 1.946 179.602 177.584 0.120 0.000 1.164 267 A CA 1.854 53.969 52.037 0.131 0.000 0.644 267 A CB -1.089 17.960 19.000 0.081 0.000 0.805 267 A HN 0.258 nan 8.150 nan 0.000 0.449 268 S N 0.126 115.868 115.700 0.071 0.000 2.440 268 S HA -0.224 4.256 4.470 0.018 0.000 0.240 268 S C 2.020 176.617 174.600 -0.004 0.000 1.014 268 S CA 1.501 59.725 58.200 0.040 0.000 0.980 268 S CB -0.393 62.823 63.200 0.027 0.000 0.775 268 S HN 0.911 nan 8.310 nan 0.000 0.499 269 Q N -0.273 119.514 119.800 -0.022 0.000 2.437 269 Q HA 0.055 4.405 4.340 0.018 0.000 0.210 269 Q C 1.594 177.650 176.000 0.093 0.000 0.972 269 Q CA 1.068 56.880 55.803 0.015 0.000 0.903 269 Q CB -0.065 28.674 28.738 0.003 0.000 0.967 269 Q HN 0.554 nan 8.270 nan 0.000 0.486 270 I N -1.763 118.814 120.570 0.012 0.000 4.866 270 I HA 0.196 4.376 4.170 0.018 0.000 0.325 270 I C -0.748 175.225 176.117 -0.241 0.000 1.240 270 I CA -0.551 60.664 61.300 -0.141 0.000 1.355 270 I CB 0.948 38.720 38.000 -0.381 0.000 1.395 270 I HN -0.012 nan 8.210 nan 0.000 0.479 271 Y N 4.242 124.487 120.300 -0.091 0.000 2.436 271 Y HA 0.435 4.994 4.550 0.016 0.000 0.343 271 Y C -2.158 173.707 175.900 -0.060 0.000 1.008 271 Y CA -2.315 55.740 58.100 -0.075 0.000 1.241 271 Y CB 0.132 38.556 38.460 -0.059 0.000 1.153 271 Y HN 0.064 nan 8.280 nan 0.000 0.521 272 P HA 0.297 nan 4.420 nan 0.000 0.282 272 P C 0.596 177.929 177.300 0.055 0.000 1.249 272 P CA 0.003 63.119 63.100 0.027 0.000 0.806 272 P CB 1.483 33.183 31.700 0.000 0.000 0.984 273 G N 1.695 110.515 108.800 0.033 0.000 2.175 273 G HA2 -0.183 3.788 3.960 0.018 0.000 0.244 273 G HA3 -0.183 3.788 3.960 0.018 0.000 0.244 273 G C 0.094 175.006 174.900 0.020 0.000 0.982 273 G CA -0.522 44.594 45.100 0.028 0.000 0.641 273 G HN 0.443 nan 8.290 nan 0.000 0.527 274 I N 0.996 121.582 120.570 0.027 0.000 2.588 274 I HA 0.336 4.517 4.170 0.018 0.000 0.283 274 I C 0.693 176.809 176.117 -0.001 0.000 1.119 274 I CA 0.547 61.852 61.300 0.008 0.000 1.419 274 I CB 0.896 38.907 38.000 0.018 0.000 1.394 274 I HN 0.110 nan 8.210 nan 0.000 0.562 275 K N 4.427 124.817 120.400 -0.017 0.000 2.422 275 K HA 0.518 4.848 4.320 0.018 0.000 0.251 275 K C 0.145 176.724 176.600 -0.034 0.000 0.933 275 K CA -0.492 55.782 56.287 -0.023 0.000 0.798 275 K CB 2.801 35.284 32.500 -0.028 0.000 1.238 275 K HN 0.429 nan 8.250 nan 0.000 0.428 276 V N -0.859 119.036 119.914 -0.031 0.000 3.382 276 V HA 0.185 4.315 4.120 0.018 0.000 0.296 276 V C 1.615 177.682 176.094 -0.044 0.000 1.529 276 V CA -0.168 62.108 62.300 -0.040 0.000 1.048 276 V CB 0.287 32.096 31.823 -0.025 0.000 0.878 276 V HN 0.746 nan 8.190 nan 0.000 0.442 277 R N 0.719 121.196 120.500 -0.039 0.000 2.096 277 R HA -0.171 4.179 4.340 0.018 0.000 0.240 277 R C 2.303 178.574 176.300 -0.048 0.000 1.139 277 R CA 2.557 58.634 56.100 -0.040 0.000 0.952 277 R CB -0.076 30.201 30.300 -0.038 0.000 0.854 277 R HN 0.581 nan 8.270 nan 0.000 0.436 278 Q N -0.100 119.666 119.800 -0.057 0.000 2.187 278 Q HA -0.028 4.322 4.340 0.018 0.000 0.199 278 Q C 0.724 176.674 176.000 -0.083 0.000 0.957 278 Q CA 0.487 56.251 55.803 -0.066 0.000 0.857 278 Q CB -0.047 28.649 28.738 -0.070 0.000 0.929 278 Q HN 0.182 nan 8.270 nan 0.000 0.453 282 L N 1.752 122.950 121.223 -0.043 0.000 2.275 282 L HA 0.007 4.357 4.340 0.018 0.000 0.215 282 L C 1.655 178.514 176.870 -0.018 0.000 1.119 282 L CA 1.229 56.047 54.840 -0.037 0.000 0.790 282 L CB -0.518 41.507 42.059 -0.057 0.000 0.919 282 L HN 0.252 nan 8.230 nan 0.000 0.443 283 L N -0.766 120.446 121.223 -0.017 0.000 2.395 283 L HA -0.017 4.334 4.340 0.018 0.000 0.218 283 L C 1.192 178.059 176.870 -0.005 0.000 1.130 283 L CA 0.566 55.402 54.840 -0.007 0.000 0.826 283 L CB -0.769 41.285 42.059 -0.008 0.000 0.941 283 L HN 0.157 nan 8.230 nan 0.000 0.451 284 R N 0.233 120.728 120.500 -0.009 0.000 2.486 284 R HA 0.198 4.549 4.340 0.018 0.000 0.303 284 R C 1.308 177.606 176.300 -0.003 0.000 0.958 284 R CA 0.743 56.839 56.100 -0.007 0.000 1.077 284 R CB -0.430 29.864 30.300 -0.010 0.000 0.921 284 R HN 0.368 nan 8.270 nan 0.000 0.406 285 G N 2.278 111.077 108.800 -0.001 0.000 2.175 285 G HA2 -0.355 3.616 3.960 0.018 0.000 0.265 285 G HA3 -0.355 3.616 3.960 0.018 0.000 0.265 285 G C 0.383 175.284 174.900 0.003 0.000 0.979 285 G CA 0.667 45.767 45.100 0.001 0.000 0.663 285 G HN 0.757 nan 8.290 nan 0.000 0.533 286 T N -1.269 113.287 114.554 0.004 0.000 2.946 286 T HA 0.435 4.796 4.350 0.018 0.000 0.311 286 T C 1.131 175.835 174.700 0.007 0.000 1.063 286 T CA 0.744 62.849 62.100 0.007 0.000 1.139 286 T CB 1.289 70.163 68.868 0.010 0.000 0.994 286 T HN 0.689 nan 8.240 nan 0.000 0.547 287 K N 0.477 120.882 120.400 0.008 0.000 2.358 287 K HA 0.662 4.992 4.320 0.018 0.000 0.197 287 K C 0.213 176.817 176.600 0.007 0.000 1.025 287 K CA -0.155 56.136 56.287 0.007 0.000 1.104 287 K CB 0.446 32.949 32.500 0.006 0.000 0.855 287 K HN 0.872 nan 8.250 nan 0.000 0.531 288 A N 0.159 122.984 122.820 0.009 0.000 2.583 288 A HA 0.425 4.755 4.320 0.018 0.000 0.298 288 A C -0.423 177.168 177.584 0.012 0.000 1.055 288 A CA -0.747 51.295 52.037 0.009 0.000 0.714 288 A CB 0.391 19.396 19.000 0.008 0.000 1.277 288 A HN 0.015 nan 8.150 nan 0.000 0.406 289 L N 1.148 122.377 121.223 0.010 0.000 2.353 289 L HA -0.053 4.297 4.340 0.018 0.000 0.220 289 L C 2.273 179.153 176.870 0.016 0.000 1.133 289 L CA 2.733 57.581 54.840 0.013 0.000 0.798 289 L CB -0.609 41.456 42.059 0.009 0.000 0.922 289 L HN 0.900 nan 8.230 nan 0.000 0.445 290 T N -4.184 110.377 114.554 0.012 0.000 3.092 290 T HA 0.102 4.463 4.350 0.018 0.000 0.258 290 T C 0.666 175.376 174.700 0.015 0.000 1.031 290 T CA -0.410 61.696 62.100 0.011 0.000 0.925 290 T CB -0.095 68.775 68.868 0.003 0.000 1.036 290 T HN 0.288 nan 8.240 nan 0.000 0.544 291 E N 1.609 121.821 120.200 0.020 0.000 2.373 291 E HA 0.297 4.657 4.350 0.018 0.000 0.267 291 E C -0.941 175.681 176.600 0.036 0.000 1.032 291 E CA -0.414 56.000 56.400 0.023 0.000 0.889 291 E CB 0.788 30.500 29.700 0.021 0.000 0.984 291 E HN 0.045 nan 8.360 nan 0.000 0.425 292 V N 5.525 125.462 119.914 0.038 0.000 2.427 292 V HA 0.287 4.417 4.120 0.018 0.000 0.286 292 V C -0.209 175.924 176.094 0.064 0.000 1.034 292 V CA -0.599 61.736 62.300 0.058 0.000 0.893 292 V CB 1.176 33.026 31.823 0.047 0.000 0.982 292 V HN 0.552 nan 8.190 nan 0.000 0.452 293 I N 7.762 128.387 120.570 0.091 0.000 2.404 293 I HA 0.500 4.681 4.170 0.018 0.000 0.293 293 I C -2.109 174.061 176.117 0.089 0.000 0.992 293 I CA -2.066 59.276 61.300 0.070 0.000 1.149 293 I CB 2.086 40.114 38.000 0.047 0.000 1.315 293 I HN 0.474 nan 8.210 nan 0.000 0.446 294 P HA 0.295 nan 4.420 nan 0.000 0.282 294 P C -0.722 176.591 177.300 0.021 0.000 1.249 294 P CA -0.513 62.625 63.100 0.063 0.000 0.806 294 P CB 1.102 32.828 31.700 0.043 0.000 0.984 295 L N 1.884 123.112 121.223 0.007 0.000 2.417 295 L HA 0.200 4.551 4.340 0.018 0.000 0.268 295 L C 1.062 177.907 176.870 -0.040 0.000 1.158 295 L CA 0.042 54.844 54.840 -0.062 0.000 0.819 295 L CB 0.446 42.435 42.059 -0.115 0.000 1.112 295 L HN 0.408 nan 8.230 nan 0.000 0.458 296 T N 0.576 115.096 114.554 -0.056 0.000 2.874 296 T HA 0.043 4.403 4.350 0.018 0.000 0.281 296 T C 1.043 175.718 174.700 -0.042 0.000 0.994 296 T CA -0.589 61.487 62.100 -0.041 0.000 1.015 296 T CB 1.522 70.363 68.868 -0.044 0.000 1.028 296 T HN 0.606 nan 8.240 nan 0.000 0.523 297 E N 0.349 120.532 120.200 -0.030 0.000 2.130 297 E HA -0.205 4.156 4.350 0.018 0.000 0.196 297 E C 1.664 178.242 176.600 -0.036 0.000 0.998 297 E CA 1.491 57.874 56.400 -0.027 0.000 0.806 297 E CB 0.111 29.800 29.700 -0.019 0.000 0.738 297 E HN 0.608 nan 8.360 nan 0.000 0.459 298 E N -0.236 119.939 120.200 -0.041 0.000 2.072 298 E HA -0.078 4.283 4.350 0.018 0.000 0.190 298 E C 1.843 178.404 176.600 -0.065 0.000 0.982 298 E CA 1.082 57.453 56.400 -0.047 0.000 0.803 298 E CB -0.206 29.468 29.700 -0.043 0.000 0.755 298 E HN 0.322 nan 8.360 nan 0.000 0.453 299 A N 1.657 124.428 122.820 -0.081 0.000 1.933 299 A HA -0.208 4.122 4.320 0.018 0.000 0.218 299 A C 2.091 179.592 177.584 -0.138 0.000 1.175 299 A CA 1.750 53.716 52.037 -0.119 0.000 0.628 299 A CB -0.484 18.429 19.000 -0.145 0.000 0.814 299 A HN 0.309 nan 8.150 nan 0.000 0.444 300 E N -0.253 119.881 120.200 -0.110 0.000 2.371 300 E HA -0.069 4.292 4.350 0.018 0.000 0.194 300 E C 1.655 178.215 176.600 -0.067 0.000 1.012 300 E CA 0.599 56.941 56.400 -0.098 0.000 0.860 300 E CB -0.324 29.336 29.700 -0.066 0.000 0.811 300 E HN 0.395 nan 8.360 nan 0.000 0.502 301 L N 1.781 122.969 121.223 -0.057 0.000 2.044 301 L HA -0.066 4.284 4.340 0.018 0.000 0.205 301 L C 2.645 179.485 176.870 -0.049 0.000 1.075 301 L CA 1.934 56.748 54.840 -0.043 0.000 0.747 301 L CB -0.559 41.478 42.059 -0.037 0.000 0.903 301 L HN 0.187 nan 8.230 nan 0.000 0.435 302 E N -0.400 119.762 120.200 -0.063 0.000 2.031 302 E HA -0.255 4.106 4.350 0.018 0.000 0.193 302 E C 2.350 178.904 176.600 -0.077 0.000 0.994 302 E CA 1.322 57.682 56.400 -0.067 0.000 0.800 302 E CB -0.244 29.409 29.700 -0.077 0.000 0.752 302 E HN 0.401 nan 8.360 nan 0.000 0.447 303 L N 0.342 121.501 121.223 -0.106 0.000 2.043 303 L HA -0.225 4.125 4.340 0.018 0.000 0.212 303 L C 2.469 179.299 176.870 -0.067 0.000 1.075 303 L CA 1.628 56.399 54.840 -0.115 0.000 0.752 303 L CB -0.504 41.449 42.059 -0.176 0.000 0.891 303 L HN 0.297 nan 8.230 nan 0.000 0.432 304 A N -0.829 121.961 122.820 -0.051 0.000 1.933 304 A HA -0.270 4.061 4.320 0.018 0.000 0.218 304 A C 2.169 179.736 177.584 -0.028 0.000 1.175 304 A CA 1.792 53.812 52.037 -0.028 0.000 0.628 304 A CB -0.492 18.495 19.000 -0.022 0.000 0.814 304 A HN 0.564 nan 8.150 nan 0.000 0.444 305 E N -0.275 119.905 120.200 -0.033 0.000 2.072 305 E HA -0.176 4.184 4.350 0.018 0.000 0.191 305 E C 1.702 178.283 176.600 -0.032 0.000 0.985 305 E CA 0.990 57.373 56.400 -0.028 0.000 0.801 305 E CB -0.088 29.595 29.700 -0.028 0.000 0.750 305 E HN 0.552 nan 8.360 nan 0.000 0.452 306 N N 0.728 119.401 118.700 -0.045 0.000 2.120 306 N HA -0.173 4.578 4.740 0.018 0.000 0.188 306 N C 1.817 177.285 175.510 -0.071 0.000 1.024 306 N CA 0.804 53.818 53.050 -0.060 0.000 0.852 306 N CB -0.358 38.089 38.487 -0.067 0.000 1.003 306 N HN 0.143 nan 8.380 nan 0.000 0.424 307 R N 1.160 121.629 120.500 -0.052 0.000 2.127 307 R HA -0.083 4.267 4.340 0.018 0.000 0.238 307 R C 1.534 177.810 176.300 -0.040 0.000 1.134 307 R CA 1.093 57.168 56.100 -0.042 0.000 0.975 307 R CB 0.161 30.452 30.300 -0.015 0.000 0.865 307 R HN 0.226 nan 8.270 nan 0.000 0.447 308 E N 0.398 120.581 120.200 -0.029 0.000 2.046 308 E HA -0.136 4.224 4.350 0.018 0.000 0.190 308 E C 2.086 178.679 176.600 -0.012 0.000 0.982 308 E CA 1.034 57.425 56.400 -0.016 0.000 0.800 308 E CB -0.108 29.586 29.700 -0.009 0.000 0.756 308 E HN 0.397 nan 8.360 nan 0.000 0.449 309 I N 1.166 121.725 120.570 -0.018 0.000 2.163 309 I HA -0.296 3.884 4.170 0.018 0.000 0.243 309 I C 2.401 178.502 176.117 -0.026 0.000 1.085 309 I CA 1.060 62.367 61.300 0.013 0.000 1.347 309 I CB -0.276 37.734 38.000 0.016 0.000 1.044 309 I HN 0.048 nan 8.210 nan 0.000 0.408 310 L N 0.175 121.288 121.223 -0.183 0.000 2.275 310 L HA -0.149 4.202 4.340 0.018 0.000 0.215 310 L C 2.445 179.235 176.870 -0.133 0.000 1.119 310 L CA 0.956 55.579 54.840 -0.363 0.000 0.790 310 L CB -0.504 41.328 42.059 -0.378 0.000 0.919 310 L HN 0.172 nan 8.230 nan 0.000 0.443 311 K N 0.484 120.858 120.400 -0.042 0.000 2.057 311 K HA -0.132 4.198 4.320 0.018 0.000 0.207 311 K C 0.676 177.303 176.600 0.045 0.000 1.049 311 K CA 0.901 57.189 56.287 0.001 0.000 0.931 311 K CB 0.021 32.523 32.500 0.004 0.000 0.714 311 K HN 0.234 nan 8.250 nan 0.000 0.440 312 E N 1.800 122.045 120.200 0.074 0.000 2.029 312 E HA 0.059 4.419 4.350 0.018 0.000 0.276 312 E C -2.522 174.177 176.600 0.166 0.000 1.163 312 E CA -2.043 54.414 56.400 0.094 0.000 0.909 312 E CB 0.791 30.542 29.700 0.085 0.000 1.046 312 E HN -0.002 nan 8.360 nan 0.000 0.406 313 P HA -0.023 nan 4.420 nan 0.000 0.276 313 P C -1.088 176.192 177.300 -0.033 0.000 1.235 313 P CA -0.195 62.974 63.100 0.114 0.000 0.772 313 P CB 0.809 32.559 31.700 0.083 0.000 0.871 314 V N 2.653 122.380 119.914 -0.313 0.000 2.604 314 V HA 0.576 4.706 4.120 0.018 0.000 0.305 314 V C -1.010 174.717 176.094 -0.613 0.000 1.043 314 V CA -0.542 61.509 62.300 -0.415 0.000 0.888 314 V CB 1.477 32.987 31.823 -0.522 0.000 0.995 314 V HN 0.445 nan 8.190 nan 0.000 0.429 315 H N 2.889 121.687 119.070 -0.454 0.000 2.573 315 H HA 0.812 5.379 4.556 0.017 0.000 0.351 315 H C 0.636 175.540 175.328 -0.706 0.000 1.163 315 H CA 0.559 56.263 56.048 -0.574 0.000 1.205 315 H CB 2.003 31.506 29.762 -0.432 0.000 1.605 315 H HN 1.130 nan 8.280 nan 0.000 0.525 316 G N 0.481 108.621 108.800 -1.099 0.000 2.425 316 G HA2 0.425 4.396 3.960 0.018 0.000 0.302 316 G HA3 0.425 4.396 3.960 0.018 0.000 0.302 316 G C -0.732 173.881 174.900 -0.479 0.000 1.159 316 G CA -0.373 44.171 45.100 -0.927 0.000 0.865 316 G HN 0.501 nan 8.290 nan 0.000 0.515 317 V N 0.805 120.673 119.914 -0.077 0.000 2.834 317 V HA 0.589 4.719 4.120 0.018 0.000 0.313 317 V C -0.732 175.462 176.094 0.168 0.000 1.060 317 V CA -0.873 61.409 62.300 -0.030 0.000 0.989 317 V CB 1.332 33.169 31.823 0.024 0.000 1.041 317 V HN 0.564 nan 8.190 nan 0.000 0.459 318 Y N 2.635 123.104 120.300 0.281 0.000 2.326 318 Y HA 0.339 4.900 4.550 0.018 0.000 0.324 318 Y C -0.029 176.039 175.900 0.281 0.000 1.291 318 Y CA -0.607 57.672 58.100 0.297 0.000 1.348 318 Y CB 0.349 38.936 38.460 0.212 0.000 1.294 318 Y HN 0.641 nan 8.280 nan 0.000 0.525 319 Y N 1.968 122.499 120.300 0.384 0.000 2.526 319 Y HA 0.136 4.697 4.550 0.017 0.000 0.330 319 Y C -0.222 175.757 175.900 0.131 0.000 1.156 319 Y CA -0.474 57.764 58.100 0.230 0.000 1.419 319 Y CB 0.338 39.001 38.460 0.339 0.000 1.250 319 Y HN 0.498 nan 8.280 nan 0.000 0.540 320 D N 8.902 129.056 120.400 -0.410 0.000 2.460 320 D HA 0.253 4.903 4.640 0.018 0.000 0.232 320 D C -1.981 173.825 176.300 -0.824 0.000 1.079 320 D CA -2.532 51.212 54.000 -0.425 0.000 0.864 320 D CB 1.525 42.199 40.800 -0.210 0.000 1.048 320 D HN 0.377 nan 8.370 nan 0.000 0.523 321 P HA -0.125 nan 4.420 nan 0.000 0.225 321 P C 0.923 178.052 177.300 -0.283 0.000 1.148 321 P CA 0.642 63.345 63.100 -0.662 0.000 0.779 321 P CB 0.174 31.731 31.700 -0.240 0.000 0.780 322 S N -2.343 113.219 115.700 -0.230 0.000 2.593 322 S HA 0.118 4.599 4.470 0.018 0.000 0.217 322 S C 0.828 175.355 174.600 -0.121 0.000 0.966 322 S CA -0.154 57.968 58.200 -0.129 0.000 0.914 322 S CB -0.378 62.764 63.200 -0.096 0.000 0.776 322 S HN 0.093 nan 8.310 nan 0.000 0.523 323 K N 0.672 120.970 120.400 -0.171 0.000 2.313 323 K HA 0.451 4.782 4.320 0.018 0.000 0.235 323 K C -1.212 175.317 176.600 -0.119 0.000 1.035 323 K CA -0.920 55.290 56.287 -0.128 0.000 0.868 323 K CB 0.715 33.142 32.500 -0.123 0.000 1.232 323 K HN 0.076 nan 8.250 nan 0.000 0.459 324 D N 1.044 121.382 120.400 -0.103 0.000 2.312 324 D HA 0.286 4.937 4.640 0.018 0.000 0.248 324 D C -0.401 175.791 176.300 -0.181 0.000 1.086 324 D CA -0.150 53.779 54.000 -0.119 0.000 0.948 324 D CB 0.933 41.666 40.800 -0.111 0.000 1.162 324 D HN 0.175 nan 8.370 nan 0.000 0.446 325 L N 2.018 123.094 121.223 -0.246 0.000 2.307 325 L HA 0.380 4.730 4.340 0.018 0.000 0.284 325 L C -0.489 176.111 176.870 -0.451 0.000 1.023 325 L CA -0.710 53.890 54.840 -0.401 0.000 0.810 325 L CB 1.296 43.056 42.059 -0.498 0.000 1.231 325 L HN 0.099 nan 8.230 nan 0.000 0.423 326 I N 2.676 122.890 120.570 -0.593 0.000 2.509 326 I HA 0.633 4.813 4.170 0.018 0.000 0.293 326 I C 0.048 175.693 176.117 -0.787 0.000 1.020 326 I CA -0.745 60.151 61.300 -0.673 0.000 1.088 326 I CB 1.770 39.277 38.000 -0.822 0.000 1.267 326 I HN 0.569 nan 8.210 nan 0.000 0.430 327 A N 5.123 127.547 122.820 -0.661 0.000 2.355 327 A HA 0.743 5.074 4.320 0.018 0.000 0.317 327 A C -0.549 176.885 177.584 -0.250 0.000 1.094 327 A CA -0.533 51.205 52.037 -0.498 0.000 0.764 327 A CB 1.658 20.234 19.000 -0.706 0.000 1.230 327 A HN 0.764 nan 8.150 nan 0.000 0.448 328 E N 1.971 122.128 120.200 -0.072 0.000 2.266 328 E HA 0.691 5.052 4.350 0.018 0.000 0.268 328 E C -1.514 175.170 176.600 0.139 0.000 0.879 328 E CA -0.522 55.904 56.400 0.044 0.000 0.762 328 E CB 1.445 31.193 29.700 0.079 0.000 1.199 328 E HN 0.632 nan 8.360 nan 0.000 0.422 329 I N 2.806 123.455 120.570 0.132 0.000 2.545 329 I HA 0.335 4.516 4.170 0.018 0.000 0.292 329 I C -0.890 175.357 176.117 0.217 0.000 1.040 329 I CA -0.920 60.493 61.300 0.189 0.000 1.068 329 I CB 2.045 40.101 38.000 0.092 0.000 1.251 329 I HN 0.477 nan 8.210 nan 0.000 0.424 330 Q N 3.777 123.745 119.800 0.280 0.000 2.397 330 Q HA 0.412 4.763 4.340 0.018 0.000 0.275 330 Q C -0.866 175.250 176.000 0.193 0.000 1.090 330 Q CA -0.869 55.062 55.803 0.212 0.000 0.809 330 Q CB 2.799 31.599 28.738 0.104 0.000 1.362 330 Q HN 0.364 nan 8.270 nan 0.000 0.431 331 K N 1.411 121.774 120.400 -0.062 0.000 2.297 331 K HA 0.092 4.423 4.320 0.018 0.000 0.286 331 K C 0.207 176.618 176.600 -0.315 0.000 1.053 331 K CA 0.211 56.137 56.287 -0.603 0.000 0.940 331 K CB 0.703 32.768 32.500 -0.726 0.000 1.019 331 K HN 0.696 nan 8.250 nan 0.000 0.475 332 Q N 2.139 121.753 119.800 -0.311 0.000 2.259 332 Q HA 0.127 4.478 4.340 0.018 0.000 0.201 332 Q C 0.292 176.190 176.000 -0.171 0.000 0.938 332 Q CA 0.687 56.395 55.803 -0.158 0.000 0.872 332 Q CB 0.615 29.300 28.738 -0.088 0.000 0.971 332 Q HN 0.894 nan 8.270 nan 0.000 0.494 333 G N -0.349 108.304 108.800 -0.245 0.000 2.561 333 G HA2 0.066 4.037 3.960 0.018 0.000 0.310 333 G HA3 0.066 4.037 3.960 0.018 0.000 0.310 333 G C -1.795 172.972 174.900 -0.223 0.000 1.292 333 G CA -0.826 44.166 45.100 -0.180 0.000 0.811 333 G HN 0.102 nan 8.290 nan 0.000 0.482 334 Q N 0.127 119.842 119.800 -0.143 0.000 2.244 334 Q HA 0.403 4.754 4.340 0.018 0.000 0.278 334 Q C 1.252 177.186 176.000 -0.109 0.000 1.093 334 Q CA 1.324 57.052 55.803 -0.124 0.000 0.916 334 Q CB -0.049 28.639 28.738 -0.084 0.000 1.159 334 Q HN 2.057 nan 8.270 nan 0.000 0.384 335 G N 3.401 112.139 108.800 -0.104 0.000 2.153 335 G HA2 -0.309 3.662 3.960 0.018 0.000 0.252 335 G HA3 -0.309 3.662 3.960 0.018 0.000 0.252 335 G C -0.196 174.707 174.900 0.005 0.000 0.994 335 G CA 0.499 45.608 45.100 0.015 0.000 0.698 335 G HN 0.588 nan 8.290 nan 0.000 0.521 336 Q N -1.423 118.240 119.800 -0.228 0.000 2.337 336 Q HA 0.686 5.037 4.340 0.018 0.000 0.270 336 Q C -1.007 174.785 176.000 -0.348 0.000 1.043 336 Q CA -0.673 55.056 55.803 -0.123 0.000 0.794 336 Q CB 1.445 30.128 28.738 -0.091 0.000 1.281 336 Q HN 0.367 nan 8.270 nan 0.000 0.446 337 W N 0.964 122.343 121.300 0.132 0.000 2.915 337 W HA 0.615 5.289 4.660 0.023 0.000 0.337 337 W C -0.577 176.047 176.519 0.175 0.000 1.102 337 W CA -0.614 56.816 57.345 0.141 0.000 1.224 337 W CB 1.934 31.489 29.460 0.159 0.000 1.416 337 W HN 0.530 nan 8.180 nan 0.000 0.503 338 T N -0.408 114.366 114.554 0.367 0.000 2.908 338 T HA 0.830 5.191 4.350 0.018 0.000 0.290 338 T C -1.183 173.724 174.700 0.344 0.000 1.034 338 T CA -0.763 61.490 62.100 0.256 0.000 1.010 338 T CB 1.847 70.780 68.868 0.107 0.000 1.068 338 T HN 0.471 nan 8.240 nan 0.000 0.481 339 Y N -0.958 119.423 120.300 0.135 0.000 2.625 339 Y HA 0.771 5.330 4.550 0.015 0.000 0.338 339 Y C -1.274 174.676 175.900 0.084 0.000 1.123 339 Y CA -1.372 56.788 58.100 0.101 0.000 1.046 339 Y CB 1.585 40.099 38.460 0.089 0.000 1.299 339 Y HN 0.758 nan 8.280 nan 0.000 0.464 340 Q N 2.401 122.348 119.800 0.245 0.000 2.345 340 Q HA 0.617 4.968 4.340 0.018 0.000 0.275 340 Q C -1.712 174.390 176.000 0.169 0.000 1.063 340 Q CA -0.797 55.099 55.803 0.156 0.000 0.819 340 Q CB 3.140 31.959 28.738 0.135 0.000 1.356 340 Q HN 0.907 nan 8.270 nan 0.000 0.418 341 I N 2.811 123.461 120.570 0.133 0.000 2.406 341 I HA 0.543 4.723 4.170 0.018 0.000 0.290 341 I C -0.993 175.093 176.117 -0.052 0.000 0.999 341 I CA -0.904 60.343 61.300 -0.088 0.000 1.124 341 I CB 1.062 39.037 38.000 -0.041 0.000 1.289 341 I HN 0.656 nan 8.210 nan 0.000 0.441 342 Y N 2.864 123.072 120.300 -0.154 0.000 2.677 342 Y HA 0.558 5.117 4.550 0.015 0.000 0.334 342 Y C -0.014 175.785 175.900 -0.167 0.000 1.154 342 Y CA -0.920 57.100 58.100 -0.134 0.000 1.070 342 Y CB 1.023 39.410 38.460 -0.121 0.000 1.294 342 Y HN 0.416 nan 8.280 nan 0.000 0.475 343 Q N -0.185 119.704 119.800 0.148 0.000 2.477 343 Q HA 0.271 4.622 4.340 0.018 0.000 0.252 343 Q C -0.718 175.368 176.000 0.144 0.000 0.869 343 Q CA 0.217 56.046 55.803 0.043 0.000 0.969 343 Q CB 1.294 30.017 28.738 -0.025 0.000 1.144 343 Q HN 0.746 nan 8.270 nan 0.000 0.577 344 E N 1.482 121.773 120.200 0.152 0.000 2.199 344 E HA 0.303 4.664 4.350 0.018 0.000 0.269 344 E C -2.658 173.913 176.600 -0.049 0.000 0.899 344 E CA -2.427 54.016 56.400 0.071 0.000 0.772 344 E CB 1.931 31.647 29.700 0.027 0.000 1.155 344 E HN -0.123 nan 8.360 nan 0.000 0.408 345 P HA -0.125 nan 4.420 nan 0.000 0.259 345 P C -0.671 176.504 177.300 -0.209 0.000 1.163 345 P CA 0.767 63.578 63.100 -0.482 0.000 0.760 345 P CB 0.019 31.692 31.700 -0.046 0.000 0.762 346 F N 0.481 120.061 119.950 -0.617 0.000 2.890 346 F HA -0.272 4.263 4.527 0.013 0.000 0.346 346 F C 0.841 176.509 175.800 -0.220 0.000 0.660 346 F CA 1.012 58.805 58.000 -0.345 0.000 1.091 346 F CB -1.830 37.032 39.000 -0.229 0.000 1.535 346 F HN 0.357 nan 8.300 nan 0.000 0.314 347 K N 1.765 122.120 120.400 -0.076 0.000 2.265 347 K HA 0.194 4.524 4.320 0.018 0.000 0.242 347 K C 0.004 176.622 176.600 0.030 0.000 1.137 347 K CA -0.418 55.860 56.287 -0.015 0.000 1.082 347 K CB 0.096 32.598 32.500 0.003 0.000 1.731 347 K HN 0.043 nan 8.250 nan 0.000 0.392 348 N N 2.257 120.968 118.700 0.020 0.000 2.492 348 N HA 0.015 4.766 4.740 0.018 0.000 0.262 348 N C 1.039 176.632 175.510 0.139 0.000 1.202 348 N CA 0.149 53.252 53.050 0.090 0.000 0.926 348 N CB 0.928 39.437 38.487 0.037 0.000 1.078 348 N HN 0.357 nan 8.380 nan 0.000 0.454 349 L N 0.944 122.305 121.223 0.230 0.000 2.298 349 L HA 0.184 4.534 4.340 0.018 0.000 0.209 349 L C 0.946 178.143 176.870 0.544 0.000 1.084 349 L CA 0.660 55.739 54.840 0.398 0.000 0.816 349 L CB 0.112 42.392 42.059 0.368 0.000 0.967 349 L HN 0.527 nan 8.230 nan 0.000 0.460 350 K N -0.554 120.074 120.400 0.380 0.000 2.639 350 K HA 0.261 4.591 4.320 0.018 0.000 0.279 350 K C -1.270 175.436 176.600 0.177 0.000 0.976 350 K CA -0.302 56.211 56.287 0.376 0.000 0.861 350 K CB 1.712 34.440 32.500 0.381 0.000 1.436 350 K HN -0.040 nan 8.250 nan 0.000 0.400 351 T N -1.068 113.514 114.554 0.046 0.000 2.773 351 T HA 0.951 5.312 4.350 0.018 0.000 0.278 351 T C 0.123 174.537 174.700 -0.476 0.000 1.011 351 T CA -0.322 61.664 62.100 -0.190 0.000 1.014 351 T CB 1.971 70.762 68.868 -0.128 0.000 1.293 351 T HN 0.838 nan 8.240 nan 0.000 0.554 352 G N -0.314 107.956 108.800 -0.883 0.000 2.356 352 G HA2 0.564 4.534 3.960 0.018 0.000 0.294 352 G HA3 0.564 4.534 3.960 0.018 0.000 0.294 352 G C -2.214 172.370 174.900 -0.526 0.000 1.423 352 G CA -1.027 43.582 45.100 -0.817 0.000 0.806 352 G HN 0.780 nan 8.290 nan 0.000 0.527 353 K N -0.869 119.522 120.400 -0.016 0.000 2.477 353 K HA 0.593 4.924 4.320 0.018 0.000 0.255 353 K C -2.057 174.778 176.600 0.392 0.000 0.952 353 K CA -0.887 55.519 56.287 0.198 0.000 0.826 353 K CB 3.089 35.655 32.500 0.111 0.000 1.331 353 K HN 0.549 nan 8.250 nan 0.000 0.437 354 Y N -0.115 120.362 120.300 0.296 0.000 2.386 354 Y HA 0.516 5.076 4.550 0.016 0.000 0.334 354 Y C -0.728 175.326 175.900 0.257 0.000 1.002 354 Y CA -0.250 58.001 58.100 0.251 0.000 1.068 354 Y CB 1.937 40.522 38.460 0.208 0.000 1.203 354 Y HN 0.693 nan 8.280 nan 0.000 0.443 355 A N 4.975 127.634 122.820 -0.269 0.000 2.733 355 A HA 0.254 4.585 4.320 0.018 0.000 0.232 355 A C 0.158 177.595 177.584 -0.245 0.000 1.251 355 A CA -0.440 51.538 52.037 -0.099 0.000 1.015 355 A CB 0.282 19.267 19.000 -0.024 0.000 1.291 355 A HN 0.520 nan 8.150 nan 0.000 0.595 356 R N 0.950 121.077 120.500 -0.622 0.000 2.486 356 R HA 0.086 4.436 4.340 0.018 0.000 0.303 356 R C -0.608 175.602 176.300 -0.150 0.000 0.958 356 R CA 0.489 56.353 56.100 -0.394 0.000 1.077 356 R CB -0.104 29.886 30.300 -0.515 0.000 0.921 356 R HN 0.549 nan 8.270 nan 0.000 0.406 357 M N 5.282 124.850 119.600 -0.053 0.000 2.129 357 M HA 0.264 4.754 4.480 0.018 0.000 0.348 357 M C -0.196 176.113 176.300 0.016 0.000 1.116 357 M CA -0.195 55.112 55.300 0.012 0.000 1.022 357 M CB 0.815 33.420 32.600 0.008 0.000 1.599 357 M HN 0.312 nan 8.290 nan 0.000 0.449 358 R N 4.047 124.575 120.500 0.047 0.000 2.755 358 R HA 0.601 4.951 4.340 0.018 0.000 0.268 358 R C -0.269 176.061 176.300 0.050 0.000 1.295 358 R CA -0.247 55.884 56.100 0.052 0.000 1.379 358 R CB 0.492 30.839 30.300 0.078 0.000 1.170 358 R HN 0.988 nan 8.270 nan 0.000 0.584 359 G N -0.031 108.781 108.800 0.020 0.000 2.381 359 G HA2 -0.003 3.968 3.960 0.018 0.000 0.672 359 G HA3 -0.003 3.968 3.960 0.018 0.000 0.672 359 G C -0.012 174.835 174.900 -0.088 0.000 1.324 359 G CA -0.425 44.673 45.100 -0.004 0.000 0.975 359 G HN 0.326 nan 8.290 nan 0.000 0.593 360 A N -0.576 122.099 122.820 -0.242 0.000 2.072 360 A HA 0.449 4.780 4.320 0.018 0.000 0.216 360 A C 0.849 178.094 177.584 -0.566 0.000 1.156 360 A CA 1.619 53.369 52.037 -0.478 0.000 0.701 360 A CB -0.208 18.367 19.000 -0.708 0.000 0.816 360 A HN 0.973 nan 8.150 nan 0.000 0.458 361 H N -0.796 118.309 119.070 0.058 0.000 2.771 361 H HA 0.596 5.162 4.556 0.017 0.000 0.361 361 H C -0.749 174.609 175.328 0.049 0.000 1.108 361 H CA 0.056 56.131 56.048 0.045 0.000 1.201 361 H CB 1.483 31.270 29.762 0.043 0.000 1.681 361 H HN 0.207 nan 8.280 nan 0.000 0.534 362 T N 0.650 115.285 114.554 0.134 0.000 2.645 362 T HA 0.379 4.740 4.350 0.018 0.000 0.300 362 T C -0.415 174.311 174.700 0.043 0.000 1.210 362 T CA -1.172 60.970 62.100 0.071 0.000 1.034 362 T CB 1.699 70.596 68.868 0.047 0.000 1.537 362 T HN 0.707 nan 8.240 nan 0.000 0.492 363 N N -1.229 117.463 118.700 -0.014 0.000 2.697 363 N HA 0.446 5.197 4.740 0.018 0.000 0.272 363 N C -0.411 175.087 175.510 -0.020 0.000 1.381 363 N CA -0.838 52.200 53.050 -0.020 0.000 0.797 363 N CB 0.440 38.888 38.487 -0.065 0.000 1.523 363 N HN 0.372 nan 8.380 nan 0.000 0.518 364 D N -0.390 120.045 120.400 0.058 0.000 2.178 364 D HA -0.058 4.593 4.640 0.018 0.000 0.202 364 D C 1.614 177.882 176.300 -0.054 0.000 0.974 364 D CA 0.902 55.015 54.000 0.188 0.000 0.841 364 D CB -0.075 40.913 40.800 0.312 0.000 0.953 364 D HN 0.359 nan 8.370 nan 0.000 0.478 365 V N 0.900 120.637 119.914 -0.294 0.000 2.307 365 V HA -0.218 3.912 4.120 0.018 0.000 0.245 365 V C 2.459 178.003 176.094 -0.917 0.000 1.045 365 V CA 1.476 63.390 62.300 -0.644 0.000 1.024 365 V CB -0.418 30.820 31.823 -0.976 0.000 0.651 365 V HN 0.129 nan 8.190 nan 0.000 0.449 366 K N -0.193 119.694 120.400 -0.855 0.000 2.002 366 K HA -0.260 4.071 4.320 0.018 0.000 0.209 366 K C 2.382 178.744 176.600 -0.396 0.000 1.048 366 K CA 1.964 57.876 56.287 -0.625 0.000 0.930 366 K CB -0.167 32.124 32.500 -0.349 0.000 0.714 366 K HN 0.474 nan 8.250 nan 0.000 0.438 367 Q N 0.454 120.087 119.800 -0.278 0.000 2.084 367 Q HA -0.139 4.212 4.340 0.018 0.000 0.202 367 Q C 2.145 177.786 176.000 -0.599 0.000 0.978 367 Q CA 1.044 56.721 55.803 -0.209 0.000 0.844 367 Q CB -0.020 28.770 28.738 0.086 0.000 0.898 367 Q HN 0.376 nan 8.270 nan 0.000 0.426 368 L N 0.456 121.197 121.223 -0.803 0.000 2.083 368 L HA -0.177 4.173 4.340 0.018 0.000 0.209 368 L C 1.830 178.184 176.870 -0.861 0.000 1.083 368 L CA 1.913 56.048 54.840 -1.175 0.000 0.752 368 L CB -0.752 40.742 42.059 -0.941 0.000 0.899 368 L HN 0.346 nan 8.230 nan 0.000 0.433 369 T N -0.241 113.932 114.554 -0.636 0.000 2.821 369 T HA -0.178 4.183 4.350 0.018 0.000 0.267 369 T C 1.589 176.019 174.700 -0.451 0.000 1.046 369 T CA 1.490 63.304 62.100 -0.476 0.000 1.139 369 T CB -0.132 68.588 68.868 -0.247 0.000 0.871 369 T HN 0.479 nan 8.240 nan 0.000 0.454 370 E N 0.986 120.922 120.200 -0.439 0.000 2.285 370 E HA 0.115 4.476 4.350 0.018 0.000 0.194 370 E C 2.436 178.595 176.600 -0.735 0.000 0.997 370 E CA 0.606 56.780 56.400 -0.376 0.000 0.845 370 E CB -0.119 29.496 29.700 -0.142 0.000 0.782 370 E HN 0.481 nan 8.360 nan 0.000 0.491 371 A N 0.909 123.090 122.820 -1.066 0.000 1.897 371 A HA -0.092 4.239 4.320 0.018 0.000 0.215 371 A C 2.445 179.545 177.584 -0.807 0.000 1.181 371 A CA 0.770 52.016 52.037 -1.319 0.000 0.620 371 A CB -0.500 17.782 19.000 -1.196 0.000 0.821 371 A HN 0.108 nan 8.150 nan 0.000 0.443 372 V N 0.091 119.547 119.914 -0.763 0.000 2.407 372 V HA -0.275 3.855 4.120 0.018 0.000 0.248 372 V C 2.740 178.531 176.094 -0.506 0.000 1.055 372 V CA 2.362 64.189 62.300 -0.789 0.000 1.049 372 V CB -0.685 30.489 31.823 -1.081 0.000 0.662 372 V HN 0.705 nan 8.190 nan 0.000 0.455 373 Q N 0.773 120.329 119.800 -0.407 0.000 2.046 373 Q HA -0.182 4.168 4.340 0.018 0.000 0.200 373 Q C 2.300 178.207 176.000 -0.154 0.000 0.975 373 Q CA 1.894 57.562 55.803 -0.224 0.000 0.836 373 Q CB -0.470 28.176 28.738 -0.154 0.000 0.896 373 Q HN 0.525 nan 8.270 nan 0.000 0.428 374 K N 0.263 120.548 120.400 -0.191 0.000 2.001 374 K HA -0.178 4.152 4.320 0.018 0.000 0.214 374 K C 2.047 178.585 176.600 -0.103 0.000 1.050 374 K CA 1.891 58.123 56.287 -0.091 0.000 0.934 374 K CB -0.528 31.963 32.500 -0.015 0.000 0.718 374 K HN 0.392 nan 8.250 nan 0.000 0.443 375 I N 1.065 121.515 120.570 -0.200 0.000 2.194 375 I HA -0.283 3.897 4.170 0.018 0.000 0.246 375 I C 2.309 178.421 176.117 -0.009 0.000 1.093 375 I CA 1.679 62.873 61.300 -0.176 0.000 1.355 375 I CB -0.597 37.254 38.000 -0.247 0.000 1.046 375 I HN 0.246 nan 8.210 nan 0.000 0.413 376 T N -0.066 114.524 114.554 0.060 0.000 2.746 376 T HA -0.164 4.197 4.350 0.018 0.000 0.267 376 T C 1.918 176.638 174.700 0.033 0.000 1.039 376 T CA 2.044 64.198 62.100 0.091 0.000 1.142 376 T CB -0.324 68.587 68.868 0.071 0.000 0.866 376 T HN 0.389 nan 8.240 nan 0.000 0.444 377 T N 1.409 115.965 114.554 0.004 0.000 2.812 377 T HA -0.069 4.291 4.350 0.018 0.000 0.264 377 T C 1.951 176.639 174.700 -0.021 0.000 1.042 377 T CA 1.339 63.438 62.100 -0.001 0.000 1.140 377 T CB -0.209 68.659 68.868 0.000 0.000 0.870 377 T HN 0.593 nan 8.240 nan 0.000 0.445 378 E N 0.940 121.122 120.200 -0.030 0.000 2.085 378 E HA -0.141 4.220 4.350 0.018 0.000 0.194 378 E C 2.223 178.755 176.600 -0.113 0.000 0.994 378 E CA 1.369 57.725 56.400 -0.073 0.000 0.801 378 E CB -0.128 29.544 29.700 -0.046 0.000 0.743 378 E HN 0.299 nan 8.360 nan 0.000 0.453 379 S N 0.285 115.989 115.700 0.007 0.000 2.383 379 S HA -0.085 4.395 4.470 0.018 0.000 0.227 379 S C 1.903 176.545 174.600 0.071 0.000 1.026 379 S CA 1.050 59.341 58.200 0.153 0.000 0.981 379 S CB -0.184 63.137 63.200 0.201 0.000 0.818 379 S HN 0.312 nan 8.310 nan 0.000 0.472 380 I N 0.862 121.444 120.570 0.020 0.000 2.315 380 I HA -0.121 4.059 4.170 0.018 0.000 0.248 380 I C 2.088 178.173 176.117 -0.053 0.000 1.117 380 I CA 0.767 62.072 61.300 0.007 0.000 1.404 380 I CB -0.312 37.697 38.000 0.016 0.000 1.071 380 I HN 0.149 nan 8.210 nan 0.000 0.419 381 V N 1.055 120.909 119.914 -0.099 0.000 2.307 381 V HA -0.240 3.891 4.120 0.018 0.000 0.245 381 V C 2.196 178.133 176.094 -0.263 0.000 1.045 381 V CA 1.836 64.050 62.300 -0.142 0.000 1.024 381 V CB -0.226 31.520 31.823 -0.128 0.000 0.651 381 V HN 0.321 nan 8.190 nan 0.000 0.449 382 I N -1.819 118.467 120.570 -0.473 0.000 2.480 382 I HA -0.120 4.061 4.170 0.018 0.000 0.251 382 I C 1.921 177.504 176.117 -0.890 0.000 1.124 382 I CA 1.254 62.045 61.300 -0.847 0.000 1.444 382 I CB -0.140 36.958 38.000 -1.504 0.000 1.098 382 I HN 0.395 nan 8.210 nan 0.000 0.428 383 W N 0.059 121.194 121.300 -0.276 0.000 2.871 383 W HA 0.387 5.057 4.660 0.017 0.000 0.340 383 W C 1.427 177.810 176.519 -0.227 0.000 1.058 383 W CA 0.547 57.648 57.345 -0.408 0.000 1.633 383 W CB -0.060 29.047 29.460 -0.588 0.000 1.067 383 W HN 0.283 nan 8.180 nan 0.000 0.554 384 G N 2.449 111.263 108.800 0.023 0.000 2.148 384 G HA2 -0.299 3.671 3.960 0.018 0.000 0.254 384 G HA3 -0.299 3.671 3.960 0.018 0.000 0.254 384 G C 0.176 175.114 174.900 0.064 0.000 0.981 384 G CA 0.977 46.099 45.100 0.036 0.000 0.670 384 G HN 0.333 nan 8.290 nan 0.000 0.528 385 K N -1.141 119.312 120.400 0.088 0.000 2.575 385 K HA 0.660 4.991 4.320 0.018 0.000 0.279 385 K C -0.273 176.359 176.600 0.053 0.000 0.969 385 K CA -0.341 55.985 56.287 0.066 0.000 0.868 385 K CB 0.831 33.368 32.500 0.063 0.000 1.457 385 K HN 0.516 nan 8.250 nan 0.000 0.426 386 T N -0.317 114.251 114.554 0.022 0.000 2.909 386 T HA 0.475 4.836 4.350 0.018 0.000 0.289 386 T C -1.948 172.674 174.700 -0.129 0.000 1.005 386 T CA -1.159 60.932 62.100 -0.014 0.000 1.084 386 T CB 0.861 69.755 68.868 0.044 0.000 0.975 386 T HN 0.498 nan 8.240 nan 0.000 0.509 387 P HA 0.427 nan 4.420 nan 0.000 0.281 387 P C -1.071 175.928 177.300 -0.501 0.000 1.281 387 P CA -0.979 61.840 63.100 -0.469 0.000 0.811 387 P CB 0.921 32.217 31.700 -0.675 0.000 1.154 388 K N 0.428 120.579 120.400 -0.416 0.000 2.248 388 K HA 0.405 4.736 4.320 0.018 0.000 0.281 388 K C -0.415 175.983 176.600 -0.337 0.000 1.054 388 K CA -0.199 55.940 56.287 -0.247 0.000 0.903 388 K CB 0.153 32.554 32.500 -0.166 0.000 1.077 388 K HN 0.286 nan 8.250 nan 0.000 0.474 389 F N 2.134 122.005 119.950 -0.132 0.000 2.379 389 F HA 0.314 4.850 4.527 0.015 0.000 0.332 389 F C 0.695 176.462 175.800 -0.055 0.000 1.096 389 F CA -0.524 57.394 58.000 -0.137 0.000 1.105 389 F CB 1.022 39.905 39.000 -0.196 0.000 1.189 389 F HN 0.102 nan 8.300 nan 0.000 0.515 390 K N 4.626 125.103 120.400 0.129 0.000 2.450 390 K HA 0.594 4.924 4.320 0.018 0.000 0.257 390 K C -1.323 175.331 176.600 0.090 0.000 0.953 390 K CA -0.449 55.899 56.287 0.101 0.000 0.844 390 K CB 2.135 34.651 32.500 0.026 0.000 1.103 390 K HN 0.548 nan 8.250 nan 0.000 0.429 391 L N 3.653 124.947 121.223 0.120 0.000 2.370 391 L HA 0.460 4.810 4.340 0.018 0.000 0.266 391 L C -2.189 174.732 176.870 0.086 0.000 1.002 391 L CA -2.156 52.692 54.840 0.013 0.000 0.818 391 L CB 2.488 44.383 42.059 -0.274 0.000 1.325 391 L HN 0.349 nan 8.230 nan 0.000 0.418 392 P HA 0.291 nan 4.420 nan 0.000 0.209 392 P C -0.740 176.750 177.300 0.317 0.000 1.843 392 P CA 0.192 63.367 63.100 0.126 0.000 0.985 392 P CB 0.452 32.215 31.700 0.106 0.000 1.904 393 I N 0.889 121.766 120.570 0.512 0.000 2.743 393 I HA 0.212 4.393 4.170 0.018 0.000 0.292 393 I C -1.143 175.332 176.117 0.596 0.000 1.343 393 I CA -0.921 60.623 61.300 0.407 0.000 1.038 393 I CB 2.942 40.999 38.000 0.095 0.000 1.311 393 I HN -0.017 nan 8.210 nan 0.000 0.426 394 Q N 5.606 125.523 119.800 0.195 0.000 2.235 394 Q HA 0.342 4.693 4.340 0.018 0.000 0.250 394 Q C 0.120 176.336 176.000 0.359 0.000 0.909 394 Q CA -0.860 54.941 55.803 -0.004 0.000 0.910 394 Q CB 1.787 30.260 28.738 -0.442 0.000 1.223 394 Q HN 0.543 nan 8.270 nan 0.000 0.432 395 K N 1.426 122.024 120.400 0.331 0.000 2.107 395 K HA -0.296 4.034 4.320 0.018 0.000 0.211 395 K C 1.704 178.549 176.600 0.410 0.000 1.049 395 K CA 2.081 58.623 56.287 0.426 0.000 0.927 395 K CB -0.206 32.335 32.500 0.069 0.000 0.714 395 K HN 0.726 nan 8.250 nan 0.000 0.452 396 E N 0.540 120.860 120.200 0.201 0.000 2.058 396 E HA -0.192 4.168 4.350 0.018 0.000 0.194 396 E C 1.726 178.431 176.600 0.176 0.000 0.997 396 E CA 1.985 58.473 56.400 0.147 0.000 0.801 396 E CB -0.086 29.644 29.700 0.049 0.000 0.746 396 E HN 0.433 nan 8.360 nan 0.000 0.450 397 T N 0.200 114.860 114.554 0.177 0.000 2.674 397 T HA -0.193 4.167 4.350 0.018 0.000 0.265 397 T C 1.226 176.081 174.700 0.259 0.000 1.039 397 T CA 1.488 63.686 62.100 0.164 0.000 1.150 397 T CB -0.679 68.270 68.868 0.135 0.000 0.864 397 T HN 0.374 nan 8.240 nan 0.000 0.427 398 W N 1.898 123.337 121.300 0.233 0.000 2.315 398 W HA -0.173 4.495 4.660 0.013 0.000 0.323 398 W C 2.499 179.340 176.519 0.537 0.000 1.233 398 W CA 1.700 59.247 57.345 0.337 0.000 1.267 398 W CB -0.558 29.108 29.460 0.344 0.000 1.160 398 W HN 0.338 nan 8.180 nan 0.000 0.474 399 E N -1.083 119.463 120.200 0.577 0.000 2.049 399 E HA -0.278 4.083 4.350 0.018 0.000 0.198 399 E C 2.072 178.640 176.600 -0.053 0.000 1.007 399 E CA 2.649 59.263 56.400 0.356 0.000 0.809 399 E CB -0.504 29.389 29.700 0.321 0.000 0.749 399 E HN 0.145 nan 8.360 nan 0.000 0.450 400 T N 0.041 114.604 114.554 0.014 0.000 2.685 400 T HA -0.235 4.126 4.350 0.018 0.000 0.268 400 T C 1.059 175.723 174.700 -0.060 0.000 1.034 400 T CA 1.746 63.819 62.100 -0.044 0.000 1.149 400 T CB -0.471 68.409 68.868 0.020 0.000 0.860 400 T HN 0.515 nan 8.240 nan 0.000 0.449 401 W N 0.577 121.762 121.300 -0.191 0.000 2.413 401 W HA -0.047 4.627 4.660 0.023 0.000 0.315 401 W C 2.144 178.537 176.519 -0.210 0.000 1.186 401 W CA 0.966 58.183 57.345 -0.213 0.000 1.326 401 W CB -0.785 28.523 29.460 -0.253 0.000 1.153 401 W HN 0.359 nan 8.180 nan 0.000 0.489 402 W N 2.093 122.901 121.300 -0.821 0.000 2.298 402 W HA -0.273 4.396 4.660 0.015 0.000 0.328 402 W C 2.258 178.345 176.519 -0.720 0.000 1.259 402 W CA 3.445 60.037 57.345 -1.254 0.000 1.251 402 W CB -1.451 27.335 29.460 -1.124 0.000 1.161 402 W HN -0.130 nan 8.180 nan 0.000 0.466 403 T N 1.108 115.012 114.554 -1.083 0.000 2.751 403 T HA -0.318 4.043 4.350 0.018 0.000 0.268 403 T C 1.377 175.776 174.700 -0.503 0.000 1.045 403 T CA 2.375 63.878 62.100 -0.995 0.000 1.142 403 T CB -0.401 67.934 68.868 -0.889 0.000 0.851 403 T HN 0.679 nan 8.240 nan 0.000 0.474 404 E N -1.281 118.676 120.200 -0.405 0.000 2.498 404 E HA 0.089 4.449 4.350 0.018 0.000 0.203 404 E C 0.167 176.656 176.600 -0.185 0.000 1.013 404 E CA -0.527 55.729 56.400 -0.240 0.000 0.927 404 E CB 0.026 29.629 29.700 -0.161 0.000 1.012 404 E HN 0.429 nan 8.360 nan 0.000 0.482 405 Y N 2.086 122.068 120.300 -0.530 0.000 2.301 405 Y HA 0.074 4.636 4.550 0.021 0.000 0.325 405 Y C 0.995 176.716 175.900 -0.297 0.000 1.203 405 Y CA -1.833 55.946 58.100 -0.534 0.000 1.255 405 Y CB 0.606 38.454 38.460 -1.019 0.000 1.232 405 Y HN 0.220 nan 8.280 nan 0.000 0.501 406 W N 3.333 124.227 121.300 -0.678 0.000 2.595 406 W HA 0.076 4.748 4.660 0.020 0.000 0.257 406 W C -0.445 175.774 176.519 -0.501 0.000 1.267 406 W CA 0.022 57.060 57.345 -0.512 0.000 1.300 406 W CB -0.007 29.213 29.460 -0.400 0.000 1.120 406 W HN 0.506 nan 8.180 nan 0.000 0.618 407 Q N 1.254 120.335 119.800 -1.199 0.000 2.222 407 Q HA 0.511 4.862 4.340 0.018 0.000 0.252 407 Q C -0.204 175.616 176.000 -0.300 0.000 0.926 407 Q CA -0.467 54.880 55.803 -0.760 0.000 0.899 407 Q CB 1.933 29.926 28.738 -1.243 0.000 1.250 407 Q HN 0.051 nan 8.270 nan 0.000 0.441 408 A N 1.888 124.653 122.820 -0.093 0.000 2.388 408 A HA 0.479 4.810 4.320 0.018 0.000 0.257 408 A C -0.137 177.465 177.584 0.030 0.000 1.095 408 A CA 0.179 52.215 52.037 -0.002 0.000 0.791 408 A CB 0.961 19.977 19.000 0.026 0.000 1.029 408 A HN 0.658 nan 8.150 nan 0.000 0.489 409 T N 1.584 116.183 114.554 0.075 0.000 2.792 409 T HA 0.628 4.989 4.350 0.018 0.000 0.303 409 T C -1.868 172.989 174.700 0.261 0.000 1.310 409 T CA -0.466 61.733 62.100 0.164 0.000 1.007 409 T CB 1.162 70.166 68.868 0.227 0.000 1.335 409 T HN 1.144 nan 8.240 nan 0.000 0.504 410 W N 4.048 125.378 121.300 0.050 0.000 3.707 410 W HA 0.592 5.264 4.660 0.021 0.000 0.294 410 W C -2.707 173.767 176.519 -0.074 0.000 1.248 410 W CA -1.016 56.323 57.345 -0.010 0.000 1.217 410 W CB 1.106 30.528 29.460 -0.062 0.000 1.306 410 W HN 0.679 nan 8.180 nan 0.000 0.532 411 I N 6.457 126.440 120.570 -0.978 0.000 2.466 411 I HA 0.259 4.440 4.170 0.018 0.000 0.289 411 I C -1.845 173.281 176.117 -1.651 0.000 1.026 411 I CA -2.047 58.497 61.300 -1.260 0.000 1.078 411 I CB 2.560 39.671 38.000 -1.480 0.000 1.249 411 I HN 0.119 nan 8.210 nan 0.000 0.429 412 P HA -0.002 nan 4.420 nan 0.000 0.300 412 P C -0.444 176.646 177.300 -0.350 0.000 1.294 412 P CA -0.384 62.288 63.100 -0.714 0.000 0.757 412 P CB 0.333 31.894 31.700 -0.231 0.000 1.377 413 E N 0.882 121.027 120.200 -0.091 0.000 2.606 413 E HA -0.033 4.328 4.350 0.018 0.000 0.248 413 E C -0.657 176.016 176.600 0.122 0.000 1.005 413 E CA 0.855 57.251 56.400 -0.007 0.000 0.946 413 E CB -0.068 29.639 29.700 0.011 0.000 0.928 413 E HN 0.383 nan 8.360 nan 0.000 0.494 414 W N 3.142 124.334 121.300 -0.180 0.000 3.032 414 W HA 0.542 5.208 4.660 0.011 0.000 0.335 414 W C -1.063 175.407 176.519 -0.081 0.000 1.154 414 W CA -1.105 56.158 57.345 -0.138 0.000 1.204 414 W CB 0.537 29.843 29.460 -0.258 0.000 1.416 414 W HN 0.373 nan 8.180 nan 0.000 0.521 415 E N 2.878 123.187 120.200 0.182 0.000 2.187 415 E HA 0.390 4.750 4.350 0.018 0.000 0.268 415 E C -1.524 175.231 176.600 0.258 0.000 0.896 415 E CA -0.848 55.583 56.400 0.050 0.000 0.766 415 E CB 1.944 31.661 29.700 0.029 0.000 1.142 415 E HN 0.288 nan 8.360 nan 0.000 0.408 416 F N 4.782 124.767 119.950 0.058 0.000 2.518 416 F HA 0.324 4.854 4.527 0.004 0.000 0.359 416 F C -0.961 174.913 175.800 0.123 0.000 1.118 416 F CA -0.101 58.019 58.000 0.201 0.000 1.287 416 F CB 1.118 40.187 39.000 0.115 0.000 1.132 416 F HN 0.217 nan 8.300 nan 0.000 0.587 417 V N 6.642 126.164 119.914 -0.653 0.000 2.577 417 V HA 0.332 4.463 4.120 0.018 0.000 0.303 417 V C -1.127 174.413 176.094 -0.922 0.000 1.042 417 V CA -0.828 61.136 62.300 -0.561 0.000 0.872 417 V CB 1.499 33.197 31.823 -0.209 0.000 0.998 417 V HN 0.842 nan 8.190 nan 0.000 0.423 418 N N 4.269 122.541 118.700 -0.713 0.000 2.663 418 N HA 0.339 5.089 4.740 0.018 0.000 0.250 418 N C -0.647 174.756 175.510 -0.178 0.000 1.129 418 N CA 0.162 52.944 53.050 -0.448 0.000 0.995 418 N CB 0.381 38.785 38.487 -0.138 0.000 1.324 418 N HN 0.723 nan 8.380 nan 0.000 0.512 419 T N 4.576 119.047 114.554 -0.138 0.000 3.009 419 T HA 0.347 4.708 4.350 0.018 0.000 0.346 419 T C -2.606 172.092 174.700 -0.004 0.000 1.092 419 T CA -1.052 61.019 62.100 -0.048 0.000 1.080 419 T CB 1.488 70.334 68.868 -0.037 0.000 1.037 419 T HN 0.296 nan 8.240 nan 0.000 0.487 420 P HA 0.227 nan 4.420 nan 0.000 0.269 420 P C -2.302 175.008 177.300 0.018 0.000 1.215 420 P CA -1.080 62.036 63.100 0.028 0.000 0.780 420 P CB -0.078 31.638 31.700 0.026 0.000 0.898 421 P HA 0.212 nan 4.420 nan 0.000 0.284 421 P C -0.835 176.503 177.300 0.064 0.000 1.253 421 P CA -0.006 63.112 63.100 0.030 0.000 0.800 421 P CB 0.801 32.509 31.700 0.013 0.000 0.961 422 L N 2.479 123.754 121.223 0.088 0.000 2.357 422 L HA 0.363 4.713 4.340 0.018 0.000 0.273 422 L C 0.955 177.901 176.870 0.126 0.000 1.080 422 L CA -1.209 53.719 54.840 0.148 0.000 0.803 422 L CB 1.484 43.661 42.059 0.198 0.000 1.174 422 L HN 0.235 nan 8.230 nan 0.000 0.443 423 V N 1.891 121.907 119.914 0.170 0.000 2.546 423 V HA 0.513 4.644 4.120 0.018 0.000 0.284 423 V C -0.329 175.815 176.094 0.083 0.000 1.050 423 V CA -0.250 62.143 62.300 0.154 0.000 0.981 423 V CB 1.110 33.064 31.823 0.219 0.000 0.990 423 V HN 0.930 nan 8.190 nan 0.000 0.474 424 K N 4.838 125.255 120.400 0.027 0.000 2.495 424 K HA 0.736 5.067 4.320 0.018 0.000 0.268 424 K C -1.509 175.077 176.600 -0.023 0.000 1.008 424 K CA -1.034 55.223 56.287 -0.051 0.000 0.882 424 K CB 1.941 34.327 32.500 -0.190 0.000 1.443 424 K HN 0.603 nan 8.250 nan 0.000 0.447 425 L N 1.674 122.879 121.223 -0.031 0.000 2.276 425 L HA 0.305 4.656 4.340 0.018 0.000 0.286 425 L C 0.027 176.910 176.870 0.022 0.000 1.061 425 L CA -0.499 54.350 54.840 0.015 0.000 0.807 425 L CB 0.532 42.576 42.059 -0.024 0.000 1.177 425 L HN 0.688 nan 8.230 nan 0.000 0.429 426 W N 2.725 123.997 121.300 -0.047 0.000 2.584 426 W HA 0.002 4.676 4.660 0.023 0.000 0.264 426 W C 0.129 176.756 176.519 0.180 0.000 1.264 426 W CA 0.163 57.554 57.345 0.077 0.000 1.306 426 W CB 0.014 29.568 29.460 0.158 0.000 1.110 426 W HN 0.485 nan 8.180 nan 0.000 0.606 427 Y N -2.946 117.492 120.300 0.230 0.000 2.689 427 Y HA 0.660 5.220 4.550 0.015 0.000 0.333 427 Y C -1.092 174.871 175.900 0.105 0.000 1.208 427 Y CA -2.256 55.930 58.100 0.142 0.000 1.055 427 Y CB 0.582 39.121 38.460 0.131 0.000 1.304 427 Y HN -0.221 nan 8.280 nan 0.000 0.455 428 Q N 1.614 121.546 119.800 0.219 0.000 2.305 428 Q HA 0.577 4.928 4.340 0.018 0.000 0.271 428 Q C -1.631 174.490 176.000 0.202 0.000 1.046 428 Q CA -0.750 55.125 55.803 0.121 0.000 0.798 428 Q CB 2.828 31.607 28.738 0.068 0.000 1.286 428 Q HN 0.745 nan 8.270 nan 0.000 0.435 429 L N 2.496 123.828 121.223 0.183 0.000 2.349 429 L HA 0.249 4.599 4.340 0.018 0.000 0.275 429 L C 0.396 177.356 176.870 0.149 0.000 1.115 429 L CA -0.597 54.344 54.840 0.168 0.000 0.820 429 L CB 0.613 42.752 42.059 0.134 0.000 1.135 429 L HN 0.478 nan 8.230 nan 0.000 0.445 430 E N 2.277 122.587 120.200 0.182 0.000 2.415 430 E HA -0.033 4.327 4.350 0.018 0.000 0.262 430 E C 0.365 177.135 176.600 0.283 0.000 1.038 430 E CA 0.244 56.769 56.400 0.207 0.000 0.921 430 E CB 0.777 30.608 29.700 0.219 0.000 0.950 430 E HN 0.370 nan 8.360 nan 0.000 0.438 431 K N 0.987 121.495 120.400 0.180 0.000 2.361 431 K HA -0.022 4.308 4.320 0.018 0.000 0.196 431 K C 0.500 177.208 176.600 0.179 0.000 1.039 431 K CA 0.525 56.914 56.287 0.170 0.000 1.001 431 K CB 0.389 32.936 32.500 0.078 0.000 0.795 431 K HN 0.520 nan 8.250 nan 0.000 0.495 432 E N 0.044 120.253 120.200 0.016 0.000 2.429 432 E HA 0.321 4.681 4.350 0.018 0.000 0.276 432 E C -2.981 173.106 176.600 -0.855 0.000 0.953 432 E CA -2.558 53.662 56.400 -0.301 0.000 0.787 432 E CB 1.811 31.414 29.700 -0.162 0.000 1.307 432 E HN -0.262 nan 8.360 nan 0.000 0.458 433 P HA 0.129 nan 4.420 nan 0.000 0.269 433 P C -0.256 176.819 177.300 -0.374 0.000 1.209 433 P CA -0.019 62.477 63.100 -1.007 0.000 0.776 433 P CB 0.626 31.970 31.700 -0.595 0.000 0.876 434 I N 2.008 122.469 120.570 -0.183 0.000 2.371 434 I HA 0.111 4.291 4.170 0.018 0.000 0.290 434 I C 0.504 176.595 176.117 -0.044 0.000 1.028 434 I CA -0.990 60.269 61.300 -0.069 0.000 1.345 434 I CB 0.897 38.898 38.000 0.002 0.000 1.407 434 I HN 0.059 nan 8.210 nan 0.000 0.501 435 V N 5.514 125.404 119.914 -0.039 0.000 2.529 435 V HA 0.225 4.356 4.120 0.018 0.000 0.292 435 V C 1.311 177.403 176.094 -0.004 0.000 1.028 435 V CA -0.003 62.283 62.300 -0.023 0.000 1.074 435 V CB 0.099 31.909 31.823 -0.022 0.000 0.958 435 V HN 1.148 nan 8.190 nan 0.000 0.481 436 G N 3.391 112.192 108.800 0.002 0.000 2.305 436 G HA2 0.006 3.976 3.960 0.018 0.000 0.287 436 G HA3 0.006 3.976 3.960 0.018 0.000 0.287 436 G C 0.176 175.089 174.900 0.021 0.000 1.036 436 G CA 0.210 45.316 45.100 0.011 0.000 0.887 436 G HN 1.636 nan 8.290 nan 0.000 0.505 437 A N -0.569 122.269 122.820 0.031 0.000 2.337 437 A HA 0.788 5.119 4.320 0.018 0.000 0.329 437 A C 0.310 177.937 177.584 0.071 0.000 1.146 437 A CA -0.025 52.044 52.037 0.053 0.000 0.800 437 A CB 0.945 19.978 19.000 0.055 0.000 1.220 437 A HN 0.658 nan 8.150 nan 0.000 0.472 438 E N 0.837 121.095 120.200 0.098 0.000 2.481 438 E HA 0.156 4.516 4.350 0.018 0.000 0.263 438 E C -0.619 176.051 176.600 0.117 0.000 0.992 438 E CA 0.513 56.956 56.400 0.073 0.000 0.938 438 E CB 0.405 30.142 29.700 0.062 0.000 0.933 438 E HN 0.516 nan 8.360 nan 0.000 0.453 439 T N 5.009 119.569 114.554 0.009 0.000 2.770 439 T HA 0.306 4.667 4.350 0.018 0.000 0.297 439 T C -0.962 173.704 174.700 -0.057 0.000 0.997 439 T CA -0.387 61.733 62.100 0.033 0.000 0.949 439 T CB -0.002 68.896 68.868 0.050 0.000 0.941 439 T HN 0.228 nan 8.240 nan 0.000 0.457 440 F N 3.032 122.919 119.950 -0.106 0.000 2.405 440 F HA 0.424 4.963 4.527 0.019 0.000 0.355 440 F C -0.117 175.607 175.800 -0.127 0.000 1.121 440 F CA -1.073 56.886 58.000 -0.068 0.000 1.112 440 F CB 0.630 39.525 39.000 -0.176 0.000 1.126 440 F HN 0.500 nan 8.300 nan 0.000 0.481 441 Y N 3.166 123.556 120.300 0.150 0.000 2.353 441 Y HA 0.510 5.071 4.550 0.018 0.000 0.340 441 Y C 0.098 176.095 175.900 0.161 0.000 0.972 441 Y CA -1.080 57.087 58.100 0.112 0.000 1.157 441 Y CB 1.301 39.793 38.460 0.053 0.000 1.157 441 Y HN 0.413 nan 8.280 nan 0.000 0.495 442 V N 0.706 120.752 119.914 0.220 0.000 2.881 442 V HA 0.767 4.897 4.120 0.018 0.000 0.316 442 V C -0.756 175.419 176.094 0.135 0.000 1.070 442 V CA -0.401 62.020 62.300 0.202 0.000 0.976 442 V CB 2.328 34.253 31.823 0.170 0.000 1.038 442 V HN 0.708 nan 8.190 nan 0.000 0.446 456 G N 0.559 109.400 108.800 0.070 0.000 2.355 456 G HA2 0.689 4.659 3.960 0.018 0.000 0.296 456 G HA3 0.689 4.659 3.960 0.018 0.000 0.296 456 G C -1.262 173.705 174.900 0.112 0.000 1.507 456 G CA 0.240 45.346 45.100 0.010 0.000 0.823 456 G HN 1.918 nan 8.290 nan 0.000 0.569 457 Y N -1.811 118.550 120.300 0.103 0.000 2.669 457 Y HA 0.881 5.442 4.550 0.018 0.000 0.335 457 Y C -0.767 175.188 175.900 0.092 0.000 1.116 457 Y CA -1.874 56.311 58.100 0.142 0.000 1.081 457 Y CB 1.692 40.309 38.460 0.262 0.000 1.297 457 Y HN 0.740 nan 8.280 nan 0.000 0.484 458 V N 1.068 121.221 119.914 0.397 0.000 2.817 458 V HA 0.588 4.719 4.120 0.018 0.000 0.303 458 V C -0.430 175.767 176.094 0.172 0.000 1.151 458 V CA -0.288 62.134 62.300 0.203 0.000 0.929 458 V CB 1.466 33.326 31.823 0.061 0.000 1.030 458 V HN 1.164 nan 8.190 nan 0.000 0.427 459 T N -0.599 113.954 114.554 -0.001 0.000 2.949 459 T HA 0.342 4.702 4.350 0.018 0.000 0.287 459 T C 1.024 175.682 174.700 -0.070 0.000 1.034 459 T CA -0.298 61.694 62.100 -0.179 0.000 1.018 459 T CB 1.503 70.007 68.868 -0.607 0.000 1.135 459 T HN 0.686 nan 8.240 nan 0.000 0.532 460 N N 0.867 119.547 118.700 -0.034 0.000 2.453 460 N HA -0.135 4.616 4.740 0.018 0.000 0.183 460 N C 1.102 176.585 175.510 -0.045 0.000 1.041 460 N CA 0.547 53.589 53.050 -0.013 0.000 0.900 460 N CB -0.360 38.149 38.487 0.037 0.000 0.961 460 N HN 0.643 nan 8.380 nan 0.000 0.443 461 R N -0.121 120.334 120.500 -0.076 0.000 2.335 461 R HA 0.179 4.530 4.340 0.018 0.000 0.223 461 R C 0.741 177.014 176.300 -0.044 0.000 0.940 461 R CA 0.426 56.493 56.100 -0.055 0.000 1.086 461 R CB -0.032 30.233 30.300 -0.059 0.000 1.073 461 R HN 0.384 nan 8.270 nan 0.000 0.504 462 G N 1.882 110.654 108.800 -0.047 0.000 2.179 462 G HA2 -0.325 3.646 3.960 0.018 0.000 0.260 462 G HA3 -0.325 3.646 3.960 0.018 0.000 0.260 462 G C 0.135 175.024 174.900 -0.017 0.000 0.977 462 G CA -0.110 44.970 45.100 -0.032 0.000 0.641 462 G HN 0.297 nan 8.290 nan 0.000 0.533 463 R N 0.557 121.051 120.500 -0.010 0.000 2.539 463 R HA 0.544 4.895 4.340 0.018 0.000 0.275 463 R C 0.558 176.923 176.300 0.109 0.000 1.077 463 R CA 0.557 56.693 56.100 0.059 0.000 1.097 463 R CB 0.564 30.922 30.300 0.096 0.000 1.018 463 R HN 0.752 nan 8.270 nan 0.000 0.483 464 Q N 0.424 120.246 119.800 0.036 0.000 2.578 464 Q HA 0.470 4.821 4.340 0.018 0.000 0.284 464 Q C -1.732 174.006 176.000 -0.437 0.000 0.960 464 Q CA -1.189 54.468 55.803 -0.242 0.000 0.809 464 Q CB 2.158 30.807 28.738 -0.148 0.000 1.462 464 Q HN 0.481 nan 8.270 nan 0.000 0.392 465 K N 1.152 121.107 120.400 -0.742 0.000 2.589 465 K HA 0.401 4.732 4.320 0.018 0.000 0.253 465 K C -1.748 174.640 176.600 -0.354 0.000 0.974 465 K CA -0.616 55.383 56.287 -0.481 0.000 0.835 465 K CB 2.706 34.923 32.500 -0.471 0.000 1.272 465 K HN 0.412 nan 8.250 nan 0.000 0.444 466 V N 4.166 123.972 119.914 -0.180 0.000 2.294 466 V HA 0.202 4.332 4.120 0.018 0.000 0.272 466 V C 0.193 176.249 176.094 -0.063 0.000 1.027 466 V CA -0.719 61.520 62.300 -0.103 0.000 0.823 466 V CB 1.125 32.907 31.823 -0.070 0.000 1.030 466 V HN 0.560 nan 8.190 nan 0.000 0.457 467 V N 2.973 122.863 119.914 -0.039 0.000 3.134 467 V HA 0.802 4.932 4.120 0.018 0.000 0.313 467 V C 0.324 176.423 176.094 0.008 0.000 1.069 467 V CA -0.406 61.889 62.300 -0.009 0.000 1.048 467 V CB 1.750 33.581 31.823 0.013 0.000 1.119 467 V HN 0.793 nan 8.190 nan 0.000 0.461 468 T N 1.341 115.904 114.554 0.015 0.000 2.771 468 T HA 0.791 5.152 4.350 0.018 0.000 0.281 468 T C -0.860 173.858 174.700 0.028 0.000 0.982 468 T CA -0.478 61.633 62.100 0.018 0.000 0.978 468 T CB 1.036 69.912 68.868 0.013 0.000 0.930 468 T HN 0.599 nan 8.240 nan 0.000 0.447 469 L N 2.964 124.205 121.223 0.029 0.000 2.408 469 L HA 0.694 5.045 4.340 0.018 0.000 0.268 469 L C 0.189 177.074 176.870 0.025 0.000 0.986 469 L CA -0.426 54.433 54.840 0.033 0.000 0.820 469 L CB 2.700 44.783 42.059 0.041 0.000 1.303 469 L HN 1.025 nan 8.230 nan 0.000 0.411 470 T N -2.270 112.298 114.554 0.023 0.000 2.863 470 T HA 0.601 4.962 4.350 0.018 0.000 0.285 470 T C -0.433 174.278 174.700 0.018 0.000 1.009 470 T CA -0.612 61.499 62.100 0.018 0.000 0.989 470 T CB 1.931 70.808 68.868 0.016 0.000 1.004 470 T HN 0.572 nan 8.240 nan 0.000 0.455 471 D N -1.034 119.375 120.400 0.015 0.000 3.028 471 D HA -0.141 4.509 4.640 0.018 0.000 0.207 471 D C 0.275 176.584 176.300 0.016 0.000 1.100 471 D CA 1.905 55.913 54.000 0.014 0.000 0.995 471 D CB -1.675 39.133 40.800 0.013 0.000 1.108 471 D HN 0.772 nan 8.370 nan 0.000 0.421 472 T N 0.507 115.072 114.554 0.020 0.000 2.851 472 T HA 0.424 4.784 4.350 0.018 0.000 0.298 472 T C 0.534 175.244 174.700 0.018 0.000 0.977 472 T CA 0.177 62.291 62.100 0.023 0.000 1.126 472 T CB 0.586 69.474 68.868 0.032 0.000 0.916 472 T HN 0.161 nan 8.240 nan 0.000 0.529 473 T N 4.868 119.431 114.554 0.014 0.000 2.849 473 T HA 0.213 4.574 4.350 0.018 0.000 0.284 473 T C 1.611 176.310 174.700 -0.001 0.000 1.004 473 T CA -1.039 61.062 62.100 0.001 0.000 1.021 473 T CB 0.477 69.339 68.868 -0.010 0.000 1.013 473 T HN 0.548 nan 8.240 nan 0.000 0.527 474 N N 0.970 119.660 118.700 -0.017 0.000 2.021 474 N HA -0.165 4.586 4.740 0.018 0.000 0.198 474 N C 2.049 177.548 175.510 -0.017 0.000 1.041 474 N CA 1.693 54.734 53.050 -0.015 0.000 0.862 474 N CB -0.388 38.082 38.487 -0.027 0.000 1.048 474 N HN 0.663 nan 8.380 nan 0.000 0.427 475 Q N 0.115 119.865 119.800 -0.084 0.000 2.124 475 Q HA -0.045 4.306 4.340 0.018 0.000 0.202 475 Q C 1.752 177.798 176.000 0.076 0.000 0.977 475 Q CA 0.787 56.509 55.803 -0.135 0.000 0.850 475 Q CB -0.058 28.337 28.738 -0.572 0.000 0.901 475 Q HN 0.194 nan 8.270 nan 0.000 0.429 476 K N 0.616 121.051 120.400 0.059 0.000 2.365 476 K HA -0.038 4.293 4.320 0.018 0.000 0.199 476 K C 1.569 178.224 176.600 0.092 0.000 1.045 476 K CA 0.874 57.222 56.287 0.102 0.000 0.962 476 K CB 0.140 32.680 32.500 0.066 0.000 0.759 476 K HN 0.179 nan 8.250 nan 0.000 0.469 477 T N 0.757 115.356 114.554 0.076 0.000 2.896 477 T HA -0.036 4.325 4.350 0.018 0.000 0.263 477 T C 1.428 176.186 174.700 0.097 0.000 1.050 477 T CA 0.896 63.041 62.100 0.075 0.000 1.140 477 T CB 0.072 68.974 68.868 0.056 0.000 0.877 477 T HN 0.382 nan 8.240 nan 0.000 0.457 478 E N 0.986 121.256 120.200 0.117 0.000 2.038 478 E HA -0.103 4.257 4.350 0.018 0.000 0.195 478 E C 2.060 178.741 176.600 0.134 0.000 1.000 478 E CA 0.842 57.324 56.400 0.138 0.000 0.803 478 E CB -0.275 29.538 29.700 0.188 0.000 0.750 478 E HN 0.177 nan 8.360 nan 0.000 0.448 479 L N 1.352 122.664 121.223 0.147 0.000 2.042 479 L HA -0.234 4.117 4.340 0.018 0.000 0.210 479 L C 2.407 179.344 176.870 0.111 0.000 1.076 479 L CA 1.672 56.571 54.840 0.098 0.000 0.749 479 L CB -0.750 41.363 42.059 0.089 0.000 0.893 479 L HN 0.132 nan 8.230 nan 0.000 0.432 480 Q N -0.941 118.935 119.800 0.126 0.000 2.061 480 Q HA -0.197 4.154 4.340 0.018 0.000 0.204 480 Q C 2.318 178.430 176.000 0.187 0.000 0.984 480 Q CA 1.876 57.782 55.803 0.172 0.000 0.846 480 Q CB -0.419 28.398 28.738 0.133 0.000 0.902 480 Q HN 0.567 nan 8.270 nan 0.000 0.421 481 A N 0.813 123.720 122.820 0.144 0.000 1.865 481 A HA -0.187 4.144 4.320 0.018 0.000 0.217 481 A C 2.173 179.835 177.584 0.130 0.000 1.191 481 A CA 1.485 53.611 52.037 0.148 0.000 0.623 481 A CB -0.812 18.269 19.000 0.135 0.000 0.826 481 A HN 0.365 nan 8.150 nan 0.000 0.444 482 I N -1.884 118.746 120.570 0.100 0.000 2.264 482 I HA -0.271 3.910 4.170 0.018 0.000 0.248 482 I C 2.466 178.605 176.117 0.038 0.000 1.111 482 I CA 1.604 62.929 61.300 0.042 0.000 1.382 482 I CB -0.423 37.592 38.000 0.025 0.000 1.060 482 I HN 0.524 nan 8.210 nan 0.000 0.418 483 Y N 1.681 121.959 120.300 -0.037 0.000 2.097 483 Y HA -0.271 4.289 4.550 0.017 0.000 0.282 483 Y C 2.311 178.179 175.900 -0.053 0.000 1.152 483 Y CA 1.525 59.594 58.100 -0.052 0.000 1.136 483 Y CB -0.700 37.745 38.460 -0.023 0.000 0.975 483 Y HN 0.008 nan 8.280 nan 0.000 0.498 484 L N -0.230 120.907 121.223 -0.143 0.000 2.013 484 L HA -0.299 4.052 4.340 0.018 0.000 0.212 484 L C 2.770 179.513 176.870 -0.212 0.000 1.073 484 L CA 1.764 56.524 54.840 -0.132 0.000 0.753 484 L CB -1.018 41.139 42.059 0.162 0.000 0.890 484 L HN 0.328 nan 8.230 nan 0.000 0.432 485 A N -0.346 122.317 122.820 -0.260 0.000 1.883 485 A HA -0.206 4.125 4.320 0.018 0.000 0.217 485 A C 2.227 179.314 177.584 -0.829 0.000 1.186 485 A CA 1.763 53.365 52.037 -0.725 0.000 0.624 485 A CB -0.858 17.819 19.000 -0.539 0.000 0.822 485 A HN 0.384 nan 8.150 nan 0.000 0.444 486 L N -1.106 119.819 121.223 -0.496 0.000 2.042 486 L HA -0.265 4.086 4.340 0.018 0.000 0.210 486 L C 2.891 179.540 176.870 -0.369 0.000 1.076 486 L CA 1.901 56.505 54.840 -0.393 0.000 0.749 486 L CB -0.529 41.400 42.059 -0.217 0.000 0.893 486 L HN 0.567 nan 8.230 nan 0.000 0.432 487 Q N 0.066 119.622 119.800 -0.407 0.000 2.020 487 Q HA -0.219 4.131 4.340 0.018 0.000 0.202 487 Q C 1.247 177.106 176.000 -0.234 0.000 0.982 487 Q CA 1.915 57.513 55.803 -0.342 0.000 0.838 487 Q CB 0.156 28.613 28.738 -0.468 0.000 0.899 487 Q HN 0.442 nan 8.270 nan 0.000 0.423 488 D N 0.104 120.363 120.400 -0.236 0.000 2.340 488 D HA 0.013 4.664 4.640 0.018 0.000 0.220 488 D C 0.230 176.471 176.300 -0.097 0.000 1.039 488 D CA 0.362 54.302 54.000 -0.100 0.000 0.866 488 D CB 0.195 41.032 40.800 0.062 0.000 0.913 488 D HN 0.207 nan 8.370 nan 0.000 0.523 489 S N -0.775 114.751 115.700 -0.290 0.000 2.730 489 S HA 0.675 5.156 4.470 0.018 0.000 0.284 489 S C 0.744 175.290 174.600 -0.090 0.000 1.153 489 S CA -0.808 57.266 58.200 -0.209 0.000 0.995 489 S CB 1.980 64.778 63.200 -0.669 0.000 1.058 489 S HN 0.057 nan 8.310 nan 0.000 0.552 490 G N -0.500 108.294 108.800 -0.010 0.000 2.510 490 G HA2 0.438 4.408 3.960 0.018 0.000 0.280 490 G HA3 0.438 4.408 3.960 0.018 0.000 0.280 490 G C 0.211 175.097 174.900 -0.024 0.000 1.386 490 G CA -0.815 44.283 45.100 -0.003 0.000 1.047 490 G HN 0.526 nan 8.290 nan 0.000 0.527 491 L N -0.373 120.847 121.223 -0.006 0.000 2.549 491 L HA 0.169 4.519 4.340 0.018 0.000 0.229 491 L C 1.042 177.914 176.870 0.002 0.000 1.158 491 L CA 0.941 55.778 54.840 -0.006 0.000 0.842 491 L CB -0.852 41.211 42.059 0.006 0.000 0.952 491 L HN 0.456 nan 8.230 nan 0.000 0.452 492 E N -1.016 119.190 120.200 0.011 0.000 2.241 492 E HA 0.614 4.975 4.350 0.018 0.000 0.263 492 E C -1.262 175.360 176.600 0.037 0.000 0.882 492 E CA -0.407 56.009 56.400 0.026 0.000 0.769 492 E CB 2.454 32.174 29.700 0.033 0.000 1.185 492 E HN -0.123 nan 8.360 nan 0.000 0.415 493 V N 0.493 120.428 119.914 0.035 0.000 3.049 493 V HA 0.566 4.697 4.120 0.018 0.000 0.309 493 V C -0.759 175.393 176.094 0.096 0.000 1.148 493 V CA -1.209 61.123 62.300 0.054 0.000 0.990 493 V CB 2.293 34.071 31.823 -0.076 0.000 1.039 493 V HN 0.535 nan 8.190 nan 0.000 0.430 494 N N 1.887 120.671 118.700 0.141 0.000 2.399 494 N HA 0.732 5.482 4.740 0.018 0.000 0.280 494 N C -1.308 174.260 175.510 0.097 0.000 1.008 494 N CA -0.214 52.938 53.050 0.171 0.000 0.894 494 N CB 2.321 40.904 38.487 0.160 0.000 1.273 494 N HN 0.738 nan 8.380 nan 0.000 0.486 495 I N 1.618 122.196 120.570 0.015 0.000 2.436 495 I HA 0.367 4.548 4.170 0.018 0.000 0.289 495 I C -0.471 175.583 176.117 -0.105 0.000 1.010 495 I CA -0.945 60.328 61.300 -0.044 0.000 1.098 495 I CB 2.143 40.100 38.000 -0.071 0.000 1.266 495 I HN -0.018 nan 8.210 nan 0.000 0.434 496 V N 4.758 124.573 119.914 -0.165 0.000 2.417 496 V HA 0.574 4.705 4.120 0.018 0.000 0.291 496 V C -0.054 175.987 176.094 -0.087 0.000 1.024 496 V CA -0.314 61.870 62.300 -0.192 0.000 0.861 496 V CB 1.714 33.268 31.823 -0.449 0.000 0.985 496 V HN 0.806 nan 8.190 nan 0.000 0.436 497 T N 1.565 116.093 114.554 -0.043 0.000 2.896 497 T HA 0.408 4.768 4.350 0.018 0.000 0.297 497 T C -0.094 174.580 174.700 -0.043 0.000 1.108 497 T CA -0.408 61.697 62.100 0.009 0.000 1.004 497 T CB 1.886 70.793 68.868 0.065 0.000 1.159 497 T HN 0.816 nan 8.240 nan 0.000 0.499 498 D N 0.758 121.141 120.400 -0.029 0.000 2.398 498 D HA 0.129 4.780 4.640 0.018 0.000 0.210 498 D C 0.654 177.110 176.300 0.259 0.000 1.094 498 D CA -0.114 53.806 54.000 -0.135 0.000 0.839 498 D CB 0.073 40.783 40.800 -0.150 0.000 0.963 498 D HN 0.282 nan 8.370 nan 0.000 0.506 499 S N 1.266 117.140 115.700 0.290 0.000 2.494 499 S HA 0.032 4.512 4.470 0.018 0.000 0.312 499 S C 1.407 176.209 174.600 0.336 0.000 1.121 499 S CA -0.527 57.855 58.200 0.304 0.000 1.068 499 S CB 0.440 63.772 63.200 0.220 0.000 1.141 499 S HN 0.236 nan 8.310 nan 0.000 0.527 500 Q N 4.146 124.119 119.800 0.289 0.000 2.226 500 Q HA -0.209 4.142 4.340 0.018 0.000 0.204 500 Q C 1.491 177.524 176.000 0.055 0.000 0.975 500 Q CA 1.382 57.173 55.803 -0.020 0.000 0.866 500 Q CB -0.644 27.976 28.738 -0.197 0.000 0.915 500 Q HN 0.900 nan 8.270 nan 0.000 0.440 501 Y N 1.961 122.274 120.300 0.022 0.000 2.114 501 Y HA -0.182 4.379 4.550 0.019 0.000 0.284 501 Y C 2.518 178.436 175.900 0.030 0.000 1.143 501 Y CA 1.613 59.728 58.100 0.025 0.000 1.135 501 Y CB -0.635 37.849 38.460 0.040 0.000 0.980 501 Y HN 0.168 nan 8.280 nan 0.000 0.499 502 A N 1.179 123.955 122.820 -0.073 0.000 1.883 502 A HA -0.183 4.148 4.320 0.018 0.000 0.217 502 A C 2.384 179.884 177.584 -0.139 0.000 1.186 502 A CA 1.705 53.630 52.037 -0.186 0.000 0.624 502 A CB -1.283 17.709 19.000 -0.013 0.000 0.822 502 A HN 0.598 nan 8.150 nan 0.000 0.444 503 L N -0.429 120.770 121.223 -0.041 0.000 2.043 503 L HA -0.199 4.151 4.340 0.018 0.000 0.212 503 L C 2.496 179.333 176.870 -0.054 0.000 1.075 503 L CA 2.261 57.081 54.840 -0.032 0.000 0.752 503 L CB -1.323 40.730 42.059 -0.011 0.000 0.891 503 L HN 0.482 nan 8.230 nan 0.000 0.432 504 G N -0.148 108.605 108.800 -0.078 0.000 2.404 504 G HA2 -0.235 3.736 3.960 0.018 0.000 0.215 504 G HA3 -0.235 3.736 3.960 0.018 0.000 0.215 504 G C 1.613 176.501 174.900 -0.020 0.000 1.174 504 G CA 0.801 45.878 45.100 -0.039 0.000 0.780 504 G HN 0.372 nan 8.290 nan 0.000 0.537 505 I N 0.603 121.081 120.570 -0.154 0.000 2.113 505 I HA -0.154 4.027 4.170 0.018 0.000 0.238 505 I C 2.727 178.799 176.117 -0.075 0.000 1.070 505 I CA 1.113 62.310 61.300 -0.172 0.000 1.332 505 I CB -0.325 37.407 38.000 -0.447 0.000 1.044 505 I HN 0.129 nan 8.210 nan 0.000 0.402 506 I N 0.216 120.735 120.570 -0.085 0.000 2.286 506 I HA -0.297 3.883 4.170 0.018 0.000 0.248 506 I C 2.450 178.616 176.117 0.083 0.000 1.115 506 I CA 1.373 62.675 61.300 0.004 0.000 1.392 506 I CB -0.451 37.533 38.000 -0.026 0.000 1.065 506 I HN 0.329 nan 8.210 nan 0.000 0.418 507 Q N 0.439 120.276 119.800 0.063 0.000 2.437 507 Q HA -0.073 4.278 4.340 0.018 0.000 0.210 507 Q C 2.156 178.248 176.000 0.154 0.000 0.972 507 Q CA 1.040 56.901 55.803 0.097 0.000 0.903 507 Q CB -0.034 28.747 28.738 0.071 0.000 0.967 507 Q HN 0.570 nan 8.270 nan 0.000 0.486 508 A N 0.231 123.157 122.820 0.176 0.000 2.208 508 A HA -0.076 4.255 4.320 0.018 0.000 0.209 508 A C 0.306 177.972 177.584 0.136 0.000 1.161 508 A CA 0.095 52.269 52.037 0.229 0.000 0.782 508 A CB 0.097 19.257 19.000 0.266 0.000 0.816 508 A HN 0.401 nan 8.150 nan 0.000 0.477 509 Q N -0.935 118.939 119.800 0.124 0.000 2.453 509 Q HA -0.124 4.226 4.340 0.018 0.000 0.330 509 Q C -2.300 173.730 176.000 0.050 0.000 1.417 509 Q CA 0.419 56.260 55.803 0.063 0.000 0.902 509 Q CB -1.714 26.940 28.738 -0.140 0.000 1.154 509 Q HN 0.605 nan 8.270 nan 0.000 0.395 510 P HA -0.023 nan 4.420 nan 0.000 0.272 510 P C -0.038 177.347 177.300 0.142 0.000 1.223 510 P CA 0.421 63.590 63.100 0.115 0.000 0.784 510 P CB 0.713 32.484 31.700 0.118 0.000 0.923 511 D N -0.345 120.094 120.400 0.064 0.000 2.469 511 D HA 0.046 4.697 4.640 0.018 0.000 0.213 511 D C 0.196 176.447 176.300 -0.081 0.000 1.135 511 D CA 0.107 54.105 54.000 -0.004 0.000 0.834 511 D CB 0.212 40.972 40.800 -0.067 0.000 1.009 511 D HN 0.529 nan 8.370 nan 0.000 0.507 512 Q N -1.627 118.166 119.800 -0.010 0.000 2.391 512 Q HA 0.644 4.995 4.340 0.018 0.000 0.279 512 Q C -1.479 174.555 176.000 0.058 0.000 1.028 512 Q CA -0.982 54.814 55.803 -0.012 0.000 0.836 512 Q CB 1.956 30.686 28.738 -0.014 0.000 1.414 512 Q HN -0.059 nan 8.270 nan 0.000 0.397 513 S N -0.287 115.448 115.700 0.059 0.000 2.570 513 S HA 0.272 4.752 4.470 0.018 0.000 0.270 513 S C -0.203 174.445 174.600 0.080 0.000 1.149 513 S CA -0.439 57.851 58.200 0.151 0.000 0.837 513 S CB 1.915 65.249 63.200 0.223 0.000 1.124 513 S HN 0.670 nan 8.310 nan 0.000 0.465 514 E N 1.064 121.310 120.200 0.078 0.000 2.158 514 E HA 0.033 4.394 4.350 0.018 0.000 0.191 514 E C 0.707 177.336 176.600 0.048 0.000 0.982 514 E CA 0.466 56.884 56.400 0.030 0.000 0.823 514 E CB -0.162 29.533 29.700 -0.009 0.000 0.766 514 E HN 0.447 nan 8.360 nan 0.000 0.468 515 S N 0.963 116.726 115.700 0.104 0.000 2.528 515 S HA 0.003 4.483 4.470 0.018 0.000 0.277 515 S C 1.061 175.670 174.600 0.015 0.000 1.297 515 S CA -0.285 57.961 58.200 0.077 0.000 1.052 515 S CB 1.342 64.623 63.200 0.136 0.000 0.917 515 S HN 0.134 nan 8.310 nan 0.000 0.492 516 E N 3.935 124.125 120.200 -0.017 0.000 2.072 516 E HA -0.114 4.247 4.350 0.018 0.000 0.191 516 E C 1.776 178.307 176.600 -0.114 0.000 0.985 516 E CA 0.804 57.170 56.400 -0.058 0.000 0.801 516 E CB -0.101 29.566 29.700 -0.054 0.000 0.750 516 E HN 0.838 nan 8.360 nan 0.000 0.452 517 L N 0.684 121.836 121.223 -0.118 0.000 2.012 517 L HA -0.199 4.151 4.340 0.018 0.000 0.210 517 L C 2.511 179.249 176.870 -0.221 0.000 1.073 517 L CA 1.140 55.854 54.840 -0.211 0.000 0.748 517 L CB -0.233 41.747 42.059 -0.131 0.000 0.891 517 L HN 0.112 nan 8.230 nan 0.000 0.431 518 V N 0.176 120.012 119.914 -0.130 0.000 2.287 518 V HA -0.328 3.803 4.120 0.018 0.000 0.248 518 V C 2.221 178.231 176.094 -0.139 0.000 1.053 518 V CA 2.048 64.261 62.300 -0.145 0.000 1.027 518 V CB -0.819 30.911 31.823 -0.155 0.000 0.646 518 V HN 0.538 nan 8.190 nan 0.000 0.447 519 N N -0.040 118.594 118.700 -0.110 0.000 2.192 519 N HA -0.224 4.527 4.740 0.018 0.000 0.188 519 N C 1.883 177.302 175.510 -0.152 0.000 1.013 519 N CA 1.559 54.540 53.050 -0.114 0.000 0.863 519 N CB -0.145 38.286 38.487 -0.093 0.000 0.990 519 N HN 0.666 nan 8.380 nan 0.000 0.430 520 Q N 0.506 120.174 119.800 -0.221 0.000 2.049 520 Q HA 0.019 4.369 4.340 0.018 0.000 0.198 520 Q C 2.243 178.143 176.000 -0.167 0.000 0.971 520 Q CA 0.697 56.342 55.803 -0.263 0.000 0.833 520 Q CB -0.030 28.342 28.738 -0.610 0.000 0.896 520 Q HN 0.370 nan 8.270 nan 0.000 0.434 521 I N 1.064 121.513 120.570 -0.202 0.000 2.151 521 I HA -0.323 3.857 4.170 0.018 0.000 0.243 521 I C 2.295 178.332 176.117 -0.134 0.000 1.080 521 I CA 1.328 62.587 61.300 -0.068 0.000 1.339 521 I CB -0.277 37.664 38.000 -0.097 0.000 1.039 521 I HN 0.210 nan 8.210 nan 0.000 0.409 522 I N 0.283 120.755 120.570 -0.164 0.000 2.208 522 I HA -0.302 3.879 4.170 0.018 0.000 0.245 522 I C 2.507 178.510 176.117 -0.192 0.000 1.097 522 I CA 1.328 62.508 61.300 -0.201 0.000 1.363 522 I CB -0.350 37.583 38.000 -0.112 0.000 1.051 522 I HN 0.220 nan 8.210 nan 0.000 0.413 523 E N 0.521 120.645 120.200 -0.128 0.000 2.110 523 E HA -0.220 4.141 4.350 0.018 0.000 0.193 523 E C 2.208 178.774 176.600 -0.058 0.000 0.988 523 E CA 1.215 57.565 56.400 -0.084 0.000 0.804 523 E CB 0.022 29.689 29.700 -0.056 0.000 0.745 523 E HN 0.353 nan 8.360 nan 0.000 0.458 524 Q N -0.401 119.366 119.800 -0.055 0.000 2.083 524 Q HA -0.029 4.321 4.340 0.018 0.000 0.198 524 Q C 2.397 178.322 176.000 -0.125 0.000 0.969 524 Q CA 0.789 56.558 55.803 -0.056 0.000 0.838 524 Q CB -0.146 28.583 28.738 -0.016 0.000 0.900 524 Q HN 0.375 nan 8.270 nan 0.000 0.436 525 L N 0.217 121.293 121.223 -0.245 0.000 2.131 525 L HA -0.156 4.195 4.340 0.018 0.000 0.210 525 L C 2.311 179.031 176.870 -0.250 0.000 1.092 525 L CA 0.831 55.434 54.840 -0.395 0.000 0.759 525 L CB -0.425 41.063 42.059 -0.952 0.000 0.903 525 L HN 0.166 nan 8.230 nan 0.000 0.435 526 I N -0.540 119.948 120.570 -0.137 0.000 2.353 526 I HA -0.204 3.977 4.170 0.018 0.000 0.248 526 I C 2.343 178.515 176.117 0.091 0.000 1.119 526 I CA 0.818 62.181 61.300 0.104 0.000 1.417 526 I CB -0.258 37.866 38.000 0.207 0.000 1.078 526 I HN 0.180 nan 8.210 nan 0.000 0.421 527 K N 1.136 121.555 120.400 0.031 0.000 2.155 527 K HA 0.017 4.347 4.320 0.018 0.000 0.203 527 K C 0.731 177.342 176.600 0.018 0.000 1.052 527 K CA 0.719 57.024 56.287 0.030 0.000 0.948 527 K CB -0.319 32.186 32.500 0.008 0.000 0.728 527 K HN 0.225 nan 8.250 nan 0.000 0.448 528 K N 1.487 121.884 120.400 -0.005 0.000 2.276 528 K HA 0.010 4.340 4.320 0.018 0.000 0.259 528 K C 1.228 177.845 176.600 0.028 0.000 1.001 528 K CA 0.071 56.356 56.287 -0.004 0.000 0.927 528 K CB 0.635 33.117 32.500 -0.030 0.000 0.969 528 K HN -0.041 nan 8.250 nan 0.000 0.490 529 E N 1.457 121.672 120.200 0.026 0.000 2.057 529 E HA 0.016 4.376 4.350 0.018 0.000 0.190 529 E C -0.176 176.452 176.600 0.048 0.000 0.969 529 E CA 1.148 57.570 56.400 0.037 0.000 0.812 529 E CB 0.363 30.080 29.700 0.027 0.000 0.777 529 E HN 0.376 nan 8.360 nan 0.000 0.455 530 K N 0.205 120.631 120.400 0.043 0.000 2.553 530 K HA 0.457 4.787 4.320 0.018 0.000 0.250 530 K C -1.413 175.224 176.600 0.061 0.000 0.953 530 K CA -0.347 55.977 56.287 0.060 0.000 0.800 530 K CB 3.051 35.583 32.500 0.053 0.000 1.243 530 K HN -0.207 nan 8.250 nan 0.000 0.435 531 V N 2.959 122.924 119.914 0.084 0.000 2.709 531 V HA 0.416 4.546 4.120 0.018 0.000 0.308 531 V C -1.562 174.621 176.094 0.148 0.000 1.062 531 V CA -0.928 61.418 62.300 0.076 0.000 0.901 531 V CB 1.743 33.577 31.823 0.018 0.000 1.003 531 V HN 0.735 nan 8.190 nan 0.000 0.425 532 Y N 4.817 125.121 120.300 0.006 0.000 2.346 532 Y HA 0.746 5.306 4.550 0.017 0.000 0.332 532 Y C -1.280 174.624 175.900 0.006 0.000 0.985 532 Y CA -0.738 57.370 58.100 0.015 0.000 1.112 532 Y CB 1.668 40.136 38.460 0.014 0.000 1.170 532 Y HN 0.593 nan 8.280 nan 0.000 0.447 533 L N 5.843 126.694 121.223 -0.621 0.000 2.307 533 L HA 0.917 5.267 4.340 0.018 0.000 0.284 533 L C -0.702 175.779 176.870 -0.649 0.000 1.023 533 L CA -0.706 53.856 54.840 -0.464 0.000 0.810 533 L CB 1.582 43.512 42.059 -0.215 0.000 1.231 533 L HN 0.844 nan 8.230 nan 0.000 0.423 534 A N 3.197 125.808 122.820 -0.347 0.000 2.414 534 A HA 0.568 4.899 4.320 0.018 0.000 0.306 534 A C -1.988 175.616 177.584 0.033 0.000 1.054 534 A CA -0.443 51.500 52.037 -0.156 0.000 0.724 534 A CB 1.108 20.084 19.000 -0.040 0.000 1.267 534 A HN 0.749 nan 8.150 nan 0.000 0.418 535 W N 2.920 124.179 121.300 -0.068 0.000 2.570 535 W HA 0.631 5.302 4.660 0.017 0.000 0.337 535 W C -0.888 175.632 176.519 0.001 0.000 1.067 535 W CA -0.499 56.827 57.345 -0.031 0.000 1.229 535 W CB 1.765 31.209 29.460 -0.026 0.000 1.355 535 W HN 0.956 nan 8.180 nan 0.000 0.555 536 V N 3.391 122.722 119.914 -0.972 0.000 2.925 536 V HA 0.678 4.809 4.120 0.018 0.000 0.311 536 V C -2.704 172.453 176.094 -1.562 0.000 1.104 536 V CA -3.019 58.663 62.300 -1.030 0.000 0.954 536 V CB 1.434 33.014 31.823 -0.405 0.000 1.022 536 V HN 0.537 nan 8.190 nan 0.000 0.427 537 P HA 0.228 nan 4.420 nan 0.000 0.270 537 P C 0.760 177.849 177.300 -0.351 0.000 1.221 537 P CA 0.931 63.638 63.100 -0.655 0.000 0.788 537 P CB 0.587 32.140 31.700 -0.244 0.000 0.904 538 A N 2.543 125.265 122.820 -0.163 0.000 2.037 538 A HA -0.150 4.180 4.320 0.018 0.000 0.200 538 A C 0.651 178.101 177.584 -0.224 0.000 1.230 538 A CA 1.444 53.354 52.037 -0.212 0.000 0.695 538 A CB -1.974 16.863 19.000 -0.273 0.000 0.883 538 A HN 0.690 nan 8.150 nan 0.000 0.502 539 H N 0.000 119.060 119.070 -0.016 0.000 2.539 539 H HA 0.000 4.567 4.556 0.018 0.000 0.296 539 H CA 0.000 56.040 56.048 -0.014 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