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 1c0t_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTXXXXXX XXXXXXXXXX XGKISXXXXX DATA SEQUENCE NPYNTPVFAX XXXXXXXXXK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFXXX XXXXXXXXXX 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 GAANRETKLG DATA SEQUENCE KAGYVTNRGR 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 0.000 177.390 177.300 0.150 0.000 1.155 4 P CA 0.000 63.142 63.100 0.070 0.000 0.800 4 P CB 0.000 31.702 31.700 0.004 0.000 0.726 5 I N -0.137 120.559 120.570 0.208 0.000 2.493 5 I HA 0.379 4.559 4.170 0.015 0.000 0.298 5 I C 0.420 176.627 176.117 0.150 0.000 0.998 5 I CA -0.738 60.714 61.300 0.254 0.000 1.137 5 I CB 1.531 39.676 38.000 0.241 0.000 1.310 5 I HN 0.135 nan 8.210 nan 0.000 0.445 6 E N 3.508 123.785 120.200 0.129 0.000 2.604 6 E HA -0.069 4.290 4.350 0.015 0.000 0.267 6 E C -0.599 176.050 176.600 0.082 0.000 0.970 6 E CA 0.707 57.162 56.400 0.092 0.000 0.956 6 E CB 0.446 30.191 29.700 0.075 0.000 0.939 6 E HN 0.625 nan 8.360 nan 0.000 0.465 7 T N 2.348 116.950 114.554 0.080 0.000 2.882 7 T HA 0.218 4.577 4.350 0.015 0.000 0.287 7 T C -0.351 174.397 174.700 0.080 0.000 0.992 7 T CA -0.599 61.552 62.100 0.084 0.000 1.076 7 T CB 0.943 69.865 68.868 0.089 0.000 0.961 7 T HN 0.129 nan 8.240 nan 0.000 0.490 8 V N 8.313 128.278 119.914 0.085 0.000 2.408 8 V HA 0.265 4.394 4.120 0.015 0.000 0.267 8 V C -1.693 174.465 176.094 0.107 0.000 1.047 8 V CA -1.694 60.659 62.300 0.088 0.000 0.937 8 V CB 0.903 32.775 31.823 0.081 0.000 0.999 8 V HN 0.746 nan 8.190 nan 0.000 0.472 9 P HA 0.236 nan 4.420 nan 0.000 0.271 9 P C -0.980 176.379 177.300 0.098 0.000 1.216 9 P CA 0.051 63.211 63.100 0.100 0.000 0.776 9 P CB 1.427 33.175 31.700 0.081 0.000 0.881 10 V N 3.643 123.597 119.914 0.067 0.000 2.711 10 V HA 0.301 4.430 4.120 0.015 0.000 0.304 10 V C -0.041 176.026 176.094 -0.046 0.000 1.097 10 V CA -0.582 61.683 62.300 -0.059 0.000 0.906 10 V CB 2.107 33.777 31.823 -0.254 0.000 1.015 10 V HN 0.512 nan 8.190 nan 0.000 0.427 11 K N 3.437 123.817 120.400 -0.034 0.000 2.307 11 K HA 0.905 5.235 4.320 0.015 0.000 0.239 11 K C -1.297 175.342 176.600 0.066 0.000 1.083 11 K CA -0.714 55.635 56.287 0.104 0.000 0.913 11 K CB 1.017 33.553 32.500 0.061 0.000 1.322 11 K HN 0.394 nan 8.250 nan 0.000 0.514 12 L N 0.606 121.862 121.223 0.056 0.000 2.319 12 L HA 0.463 4.812 4.340 0.015 0.000 0.267 12 L C -0.548 176.304 176.870 -0.029 0.000 1.011 12 L CA -0.841 54.002 54.840 0.005 0.000 0.818 12 L CB 1.218 43.221 42.059 -0.094 0.000 1.316 12 L HN 0.323 nan 8.230 nan 0.000 0.432 13 K N 1.871 122.249 120.400 -0.037 0.000 2.466 13 K HA 0.053 4.382 4.320 0.015 0.000 0.278 13 K C -2.261 174.328 176.600 -0.019 0.000 1.048 13 K CA -1.162 55.103 56.287 -0.037 0.000 1.088 13 K CB -0.350 32.132 32.500 -0.030 0.000 0.884 13 K HN 0.270 nan 8.250 nan 0.000 0.478 14 P HA -0.185 nan 4.420 nan 0.000 0.260 14 P C 0.403 177.707 177.300 0.007 0.000 1.147 14 P CA 1.299 64.398 63.100 -0.001 0.000 0.758 14 P CB 0.260 31.958 31.700 -0.004 0.000 0.744 15 G N 1.958 110.769 108.800 0.018 0.000 2.225 15 G HA2 -0.241 3.728 3.960 0.015 0.000 0.264 15 G HA3 -0.241 3.728 3.960 0.015 0.000 0.264 15 G C -0.148 174.768 174.900 0.027 0.000 1.060 15 G CA -0.084 45.031 45.100 0.025 0.000 0.833 15 G HN 0.473 nan 8.290 nan 0.000 0.498 16 M N -1.067 118.547 119.600 0.024 0.000 2.618 16 M HA 0.601 5.090 4.480 0.015 0.000 0.281 16 M C -1.078 175.236 176.300 0.025 0.000 1.267 16 M CA -0.852 54.462 55.300 0.023 0.000 0.845 16 M CB 2.297 34.900 32.600 0.005 0.000 1.732 16 M HN 0.086 nan 8.290 nan 0.000 0.461 17 D N -0.262 120.169 120.400 0.052 0.000 2.547 17 D HA 0.590 5.239 4.640 0.015 0.000 0.231 17 D C -0.286 176.050 176.300 0.061 0.000 1.099 17 D CA 0.077 54.144 54.000 0.111 0.000 0.901 17 D CB 1.986 42.939 40.800 0.254 0.000 1.478 17 D HN 0.732 nan 8.370 nan 0.000 0.471 18 G N 1.190 109.967 108.800 -0.038 0.000 2.568 18 G HA2 0.205 4.174 3.960 0.015 0.000 0.231 18 G HA3 0.205 4.174 3.960 0.015 0.000 0.231 18 G C -2.264 172.744 174.900 0.181 0.000 1.261 18 G CA -0.691 44.282 45.100 -0.211 0.000 0.855 18 G HN 0.328 nan 8.290 nan 0.000 0.576 19 P HA 0.149 nan 4.420 nan 0.000 0.264 19 P C -0.210 177.259 177.300 0.280 0.000 1.193 19 P CA 0.340 63.559 63.100 0.198 0.000 0.763 19 P CB 0.506 32.303 31.700 0.162 0.000 0.810 20 K N 1.928 122.456 120.400 0.213 0.000 3.205 20 K HA 0.267 4.596 4.320 0.015 0.000 0.202 20 K C -0.480 176.190 176.600 0.117 0.000 1.160 20 K CA -0.517 55.872 56.287 0.169 0.000 0.995 20 K CB 0.970 33.548 32.500 0.130 0.000 1.041 20 K HN 0.199 nan 8.250 nan 0.000 0.507 21 V N 1.603 121.587 119.914 0.116 0.000 2.432 21 V HA 0.143 4.272 4.120 0.015 0.000 0.271 21 V C 0.176 176.328 176.094 0.096 0.000 1.046 21 V CA -0.483 61.873 62.300 0.095 0.000 0.945 21 V CB 0.746 32.619 31.823 0.082 0.000 0.992 21 V HN 0.412 nan 8.190 nan 0.000 0.471 22 K N 4.562 125.018 120.400 0.094 0.000 2.508 22 K HA -0.019 4.310 4.320 0.015 0.000 0.273 22 K C 0.046 176.725 176.600 0.131 0.000 0.964 22 K CA 0.157 56.503 56.287 0.099 0.000 0.948 22 K CB 0.376 32.932 32.500 0.094 0.000 0.917 22 K HN 0.845 nan 8.250 nan 0.000 0.512 23 Q N 2.342 122.220 119.800 0.131 0.000 2.267 23 Q HA 0.130 4.479 4.340 0.015 0.000 0.255 23 Q C -1.674 174.468 176.000 0.236 0.000 0.923 23 Q CA -0.304 55.602 55.803 0.173 0.000 0.925 23 Q CB 0.597 29.412 28.738 0.129 0.000 1.195 23 Q HN 0.500 nan 8.270 nan 0.000 0.417 24 W N 7.888 129.251 121.300 0.104 0.000 2.304 24 W HA 0.325 4.994 4.660 0.015 0.000 0.313 24 W C -1.954 174.622 176.519 0.094 0.000 1.323 24 W CA -2.085 55.324 57.345 0.106 0.000 1.223 24 W CB 0.608 30.163 29.460 0.160 0.000 1.237 24 W HN 0.560 nan 8.180 nan 0.000 0.535 25 P HA 0.002 nan 4.420 nan 0.000 0.263 25 P C -0.656 176.377 177.300 -0.445 0.000 1.195 25 P CA 0.771 63.670 63.100 -0.336 0.000 0.762 25 P CB 0.953 32.434 31.700 -0.364 0.000 0.799 26 L N 1.103 122.214 121.223 -0.188 0.000 2.225 26 L HA 0.494 4.844 4.340 0.015 0.000 0.257 26 L C 1.385 178.201 176.870 -0.089 0.000 1.101 26 L CA -0.926 53.839 54.840 -0.125 0.000 1.073 26 L CB 0.560 42.652 42.059 0.054 0.000 1.627 26 L HN 0.286 nan 8.230 nan 0.000 0.518 46 K N 0.798 121.120 120.400 -0.131 0.000 2.402 46 K HA 0.377 4.706 4.320 0.015 0.000 0.203 46 K C 0.636 177.128 176.600 -0.180 0.000 1.077 46 K CA 0.289 56.501 56.287 -0.126 0.000 1.051 46 K CB 0.918 33.292 32.500 -0.211 0.000 0.907 46 K HN 0.678 nan 8.250 nan 0.000 0.554 47 I N -3.071 117.352 120.570 -0.245 0.000 2.722 47 I HA 0.420 4.599 4.170 0.015 0.000 0.292 47 I C -0.987 174.995 176.117 -0.224 0.000 1.267 47 I CA -0.782 60.335 61.300 -0.305 0.000 1.036 47 I CB 2.362 40.021 38.000 -0.568 0.000 1.281 47 I HN -0.269 nan 8.210 nan 0.000 0.423 55 P HA 0.232 nan 4.420 nan 0.000 0.253 55 P C -0.803 176.166 177.300 -0.551 0.000 1.281 55 P CA 0.549 63.343 63.100 -0.510 0.000 0.792 55 P CB -0.268 31.090 31.700 -0.571 0.000 1.193 56 Y N -0.396 119.914 120.300 0.017 0.000 2.631 56 Y HA 0.624 5.183 4.550 0.015 0.000 0.328 56 Y C 0.578 176.509 175.900 0.052 0.000 1.118 56 Y CA -1.324 56.806 58.100 0.051 0.000 1.206 56 Y CB 1.069 39.574 38.460 0.074 0.000 1.337 56 Y HN -0.271 nan 8.280 nan 0.000 0.515 57 N N -1.642 117.220 118.700 0.270 0.000 3.340 57 N HA 0.458 5.207 4.740 0.015 0.000 0.234 57 N C -2.099 173.513 175.510 0.169 0.000 1.196 57 N CA -0.400 52.764 53.050 0.189 0.000 0.958 57 N CB 1.509 40.071 38.487 0.126 0.000 1.608 57 N HN 0.625 nan 8.380 nan 0.000 0.515 58 T N 2.219 116.858 114.554 0.142 0.000 2.912 58 T HA 0.520 4.879 4.350 0.015 0.000 0.299 58 T C -2.891 171.779 174.700 -0.049 0.000 1.052 58 T CA -0.887 61.219 62.100 0.010 0.000 0.996 58 T CB 2.075 70.867 68.868 -0.126 0.000 1.070 58 T HN 0.258 nan 8.240 nan 0.000 0.465 59 P HA 0.215 nan 4.420 nan 0.000 0.263 59 P C -0.922 176.141 177.300 -0.395 0.000 1.195 59 P CA -0.208 62.808 63.100 -0.140 0.000 0.762 59 P CB 0.279 31.915 31.700 -0.107 0.000 0.799 60 V N 2.391 122.124 119.914 -0.301 0.000 2.760 60 V HA 0.888 5.017 4.120 0.015 0.000 0.309 60 V C -0.838 175.118 176.094 -0.229 0.000 1.077 60 V CA -0.857 61.185 62.300 -0.429 0.000 0.910 60 V CB 1.573 33.301 31.823 -0.159 0.000 1.008 60 V HN 0.501 nan 8.190 nan 0.000 0.424 61 F N 1.480 121.458 119.950 0.046 0.000 3.052 61 F HA 1.058 5.594 4.527 0.015 0.000 0.323 61 F C -0.298 175.536 175.800 0.056 0.000 1.178 61 F CA -0.958 57.095 58.000 0.089 0.000 0.892 61 F CB 0.600 39.694 39.000 0.156 0.000 1.416 61 F HN 1.010 nan 8.300 nan 0.000 0.488 74 L N 3.867 125.074 121.223 -0.026 0.000 2.319 74 L HA 0.495 4.844 4.340 0.015 0.000 0.281 74 L C -0.151 176.505 176.870 -0.357 0.000 1.005 74 L CA -0.815 53.971 54.840 -0.090 0.000 0.828 74 L CB 1.840 43.929 42.059 0.049 0.000 1.227 74 L HN 0.224 nan 8.230 nan 0.000 0.415 75 V N 1.934 121.642 119.914 -0.344 0.000 2.617 75 V HA 0.337 4.466 4.120 0.015 0.000 0.298 75 V C -0.140 175.652 176.094 -0.502 0.000 1.048 75 V CA -0.710 61.238 62.300 -0.587 0.000 0.964 75 V CB 1.802 33.165 31.823 -0.767 0.000 1.004 75 V HN 0.638 nan 8.190 nan 0.000 0.466 76 D N 2.469 122.525 120.400 -0.573 0.000 2.467 76 D HA 0.279 4.928 4.640 0.015 0.000 0.220 76 D C 0.042 176.160 176.300 -0.304 0.000 1.103 76 D CA -0.228 53.588 54.000 -0.307 0.000 0.886 76 D CB 0.632 41.303 40.800 -0.215 0.000 1.025 76 D HN 0.440 nan 8.370 nan 0.000 0.514 77 F N 1.946 121.886 119.950 -0.016 0.000 2.727 77 F HA 0.207 4.743 4.527 0.015 0.000 0.302 77 F C 2.217 178.064 175.800 0.078 0.000 1.097 77 F CA -0.445 57.587 58.000 0.053 0.000 1.330 77 F CB 0.349 39.425 39.000 0.127 0.000 1.084 77 F HN 0.186 nan 8.300 nan 0.000 0.578 78 R N 0.518 121.118 120.500 0.168 0.000 2.165 78 R HA -0.278 4.071 4.340 0.015 0.000 0.254 78 R C 2.080 178.454 176.300 0.124 0.000 1.153 78 R CA 2.066 58.236 56.100 0.116 0.000 0.971 78 R CB -0.300 30.033 30.300 0.056 0.000 0.878 78 R HN 0.149 nan 8.270 nan 0.000 0.449 79 E N 0.263 120.538 120.200 0.125 0.000 2.046 79 E HA -0.133 4.226 4.350 0.015 0.000 0.190 79 E C 1.670 178.366 176.600 0.161 0.000 0.982 79 E CA 0.857 57.328 56.400 0.119 0.000 0.800 79 E CB -0.281 29.480 29.700 0.101 0.000 0.756 79 E HN 0.159 nan 8.360 nan 0.000 0.449 80 L N 1.246 122.617 121.223 0.246 0.000 2.012 80 L HA -0.177 4.173 4.340 0.015 0.000 0.210 80 L C 1.559 178.615 176.870 0.310 0.000 1.073 80 L CA 1.961 56.979 54.840 0.298 0.000 0.748 80 L CB -1.067 41.270 42.059 0.462 0.000 0.891 80 L HN 0.123 nan 8.230 nan 0.000 0.431 81 N N 0.435 119.322 118.700 0.311 0.000 2.137 81 N HA -0.221 4.528 4.740 0.015 0.000 0.190 81 N C 1.606 177.185 175.510 0.115 0.000 1.017 81 N CA 1.639 54.805 53.050 0.193 0.000 0.859 81 N CB -0.348 38.207 38.487 0.114 0.000 1.002 81 N HN 0.501 nan 8.380 nan 0.000 0.428 82 K N 0.309 120.771 120.400 0.104 0.000 2.555 82 K HA 0.091 4.420 4.320 0.015 0.000 0.193 82 K C 1.353 177.988 176.600 0.057 0.000 1.032 82 K CA 0.398 56.722 56.287 0.063 0.000 1.004 82 K CB 0.354 32.888 32.500 0.057 0.000 0.804 82 K HN 0.100 nan 8.250 nan 0.000 0.496 83 R N -0.356 120.196 120.500 0.086 0.000 2.257 83 R HA 0.099 4.448 4.340 0.015 0.000 0.195 83 R C 0.454 176.797 176.300 0.072 0.000 0.921 83 R CA 0.318 56.453 56.100 0.058 0.000 1.069 83 R CB 0.078 30.404 30.300 0.042 0.000 1.115 83 R HN -0.020 nan 8.270 nan 0.000 0.571 84 T N 3.802 118.452 114.554 0.159 0.000 2.930 84 T HA 0.030 4.389 4.350 0.015 0.000 0.306 84 T C 0.775 175.447 174.700 -0.046 0.000 1.045 84 T CA 0.042 62.247 62.100 0.175 0.000 1.134 84 T CB 0.892 69.965 68.868 0.341 0.000 0.961 84 T HN 0.207 nan 8.240 nan 0.000 0.545 85 Q N 2.410 122.097 119.800 -0.188 0.000 2.967 85 Q HA 0.131 4.480 4.340 0.015 0.000 0.201 85 Q C -0.777 174.896 176.000 -0.545 0.000 1.148 85 Q CA -0.340 55.259 55.803 -0.340 0.000 1.177 85 Q CB 0.386 28.875 28.738 -0.415 0.000 1.323 85 Q HN 0.414 nan 8.270 nan 0.000 0.676 86 D N -0.491 119.612 120.400 -0.495 0.000 2.229 86 D HA 0.451 5.100 4.640 0.015 0.000 0.249 86 D C -0.994 174.929 176.300 -0.630 0.000 1.027 86 D CA -0.204 53.550 54.000 -0.411 0.000 0.923 86 D CB 0.733 41.434 40.800 -0.165 0.000 1.174 86 D HN 0.351 nan 8.370 nan 0.000 0.443 87 F N -0.467 119.452 119.950 -0.052 0.000 2.639 87 F HA 0.338 4.874 4.527 0.015 0.000 0.339 87 F C 0.174 176.044 175.800 0.117 0.000 1.071 87 F CA -1.256 56.742 58.000 -0.003 0.000 0.994 87 F CB 1.064 40.012 39.000 -0.088 0.000 1.341 87 F HN 0.228 nan 8.300 nan 0.000 0.498 88 W N 3.338 124.715 121.300 0.129 0.000 2.253 88 W HA 0.207 4.876 4.660 0.015 0.000 0.322 88 W C -0.133 176.406 176.519 0.034 0.000 1.342 88 W CA -0.775 56.599 57.345 0.048 0.000 1.218 88 W CB 0.686 30.163 29.460 0.028 0.000 1.205 88 W HN 0.703 nan 8.180 nan 0.000 0.551 89 E N 2.352 122.136 120.200 -0.693 0.000 2.641 89 E HA -0.066 4.293 4.350 0.015 0.000 0.272 89 E C -0.502 175.767 176.600 -0.551 0.000 0.990 89 E CA -0.188 55.800 56.400 -0.686 0.000 0.971 89 E CB 0.273 29.428 29.700 -0.908 0.000 0.967 89 E HN 0.206 nan 8.360 nan 0.000 0.464 90 V N 1.918 121.644 119.914 -0.313 0.000 3.170 90 V HA -0.023 4.106 4.120 0.015 0.000 0.309 90 V C 0.489 176.473 176.094 -0.184 0.000 1.071 90 V CA -0.481 61.693 62.300 -0.209 0.000 1.063 90 V CB 1.492 33.228 31.823 -0.145 0.000 1.123 90 V HN 0.785 nan 8.190 nan 0.000 0.464 91 Q N 1.524 121.266 119.800 -0.097 0.000 2.426 91 Q HA -0.002 4.347 4.340 0.015 0.000 0.253 91 Q C 0.517 176.524 176.000 0.012 0.000 1.313 91 Q CA 0.423 56.216 55.803 -0.015 0.000 0.902 91 Q CB -0.309 28.473 28.738 0.073 0.000 1.563 91 Q HN 0.591 nan 8.270 nan 0.000 0.517 92 L N 0.384 121.582 121.223 -0.041 0.000 2.509 92 L HA 0.448 4.797 4.340 0.015 0.000 0.222 92 L C 0.955 177.838 176.870 0.023 0.000 1.123 92 L CA 0.501 55.326 54.840 -0.025 0.000 0.856 92 L CB 0.127 42.137 42.059 -0.081 0.000 0.985 92 L HN 0.349 nan 8.230 nan 0.000 0.456 93 G N 1.779 110.607 108.800 0.047 0.000 2.422 93 G HA2 0.636 4.605 3.960 0.015 0.000 0.317 93 G HA3 0.636 4.605 3.960 0.015 0.000 0.317 93 G C -0.466 174.513 174.900 0.133 0.000 1.210 93 G CA -0.563 44.577 45.100 0.067 0.000 0.930 93 G HN 0.302 nan 8.290 nan 0.000 0.468 94 I N 0.658 121.314 120.570 0.144 0.000 2.664 94 I HA 0.708 4.888 4.170 0.015 0.000 0.308 94 I C -2.307 173.906 176.117 0.160 0.000 0.984 94 I CA -2.413 59.034 61.300 0.245 0.000 1.213 94 I CB 1.609 39.725 38.000 0.194 0.000 1.379 94 I HN 0.156 nan 8.210 nan 0.000 0.501 95 P HA 0.228 nan 4.420 nan 0.000 0.278 95 P C -1.103 176.134 177.300 -0.105 0.000 1.238 95 P CA -0.031 63.023 63.100 -0.078 0.000 0.794 95 P CB 0.356 31.849 31.700 -0.345 0.000 0.955 96 H N 3.030 121.914 119.070 -0.310 0.000 2.489 96 H HA 0.190 4.755 4.556 0.015 0.000 0.322 96 H C -1.794 173.180 175.328 -0.591 0.000 1.091 96 H CA -2.104 53.673 56.048 -0.452 0.000 1.291 96 H CB 1.376 30.855 29.762 -0.473 0.000 1.436 96 H HN 0.203 nan 8.280 nan 0.000 0.480 97 P HA -0.159 nan 4.420 nan 0.000 0.216 97 P C 1.170 178.243 177.300 -0.378 0.000 1.150 97 P CA 2.130 64.826 63.100 -0.675 0.000 0.843 97 P CB 0.085 31.040 31.700 -1.243 0.000 0.787 98 A N -0.326 122.317 122.820 -0.294 0.000 1.986 98 A HA -0.125 4.205 4.320 0.015 0.000 0.220 98 A C 2.209 179.875 177.584 0.136 0.000 1.171 98 A CA 2.030 54.049 52.037 -0.030 0.000 0.640 98 A CB -1.690 17.235 19.000 -0.126 0.000 0.811 98 A HN 0.334 nan 8.150 nan 0.000 0.451 99 G N -1.274 107.387 108.800 -0.232 0.000 3.284 99 G HA2 0.437 4.406 3.960 0.015 0.000 0.236 99 G HA3 0.437 4.406 3.960 0.015 0.000 0.236 99 G C 0.321 175.198 174.900 -0.038 0.000 1.158 99 G CA -0.351 44.568 45.100 -0.302 0.000 0.774 99 G HN 0.364 nan 8.290 nan 0.000 0.545 100 L N -0.110 121.089 121.223 -0.039 0.000 2.399 100 L HA 0.551 4.900 4.340 0.015 0.000 0.265 100 L C -0.158 176.660 176.870 -0.088 0.000 1.089 100 L CA -1.063 53.672 54.840 -0.175 0.000 0.802 100 L CB 1.414 43.191 42.059 -0.470 0.000 1.180 100 L HN -0.145 nan 8.230 nan 0.000 0.454 101 K N 0.976 121.290 120.400 -0.142 0.000 2.118 101 K HA 0.304 4.633 4.320 0.015 0.000 0.254 101 K C -0.750 175.725 176.600 -0.208 0.000 0.961 101 K CA -0.797 55.446 56.287 -0.075 0.000 0.876 101 K CB 0.929 33.405 32.500 -0.040 0.000 1.077 101 K HN 0.346 nan 8.250 nan 0.000 0.440 102 K N 1.723 122.095 120.400 -0.046 0.000 2.436 102 K HA 0.165 4.494 4.320 0.015 0.000 0.275 102 K C -0.372 176.201 176.600 -0.045 0.000 0.999 102 K CA -0.122 56.170 56.287 0.008 0.000 0.980 102 K CB 0.418 33.005 32.500 0.144 0.000 0.919 102 K HN 0.147 nan 8.250 nan 0.000 0.484 103 K N 2.920 123.289 120.400 -0.052 0.000 2.375 103 K HA 0.197 4.526 4.320 0.015 0.000 0.249 103 K C 0.220 176.794 176.600 -0.043 0.000 0.942 103 K CA -0.784 55.471 56.287 -0.054 0.000 0.806 103 K CB 1.962 34.416 32.500 -0.076 0.000 1.227 103 K HN 0.540 nan 8.250 nan 0.000 0.430 104 K N 0.485 120.851 120.400 -0.057 0.000 2.103 104 K HA 0.059 4.388 4.320 0.015 0.000 0.204 104 K C 0.151 176.678 176.600 -0.122 0.000 1.052 104 K CA 0.882 57.131 56.287 -0.063 0.000 0.945 104 K CB 0.268 32.738 32.500 -0.050 0.000 0.722 104 K HN 0.375 nan 8.250 nan 0.000 0.443 105 S N 0.015 115.575 115.700 -0.233 0.000 2.541 105 S HA 0.488 4.967 4.470 0.015 0.000 0.280 105 S C -1.063 173.288 174.600 -0.415 0.000 1.112 105 S CA -0.880 57.072 58.200 -0.414 0.000 0.925 105 S CB 2.722 65.464 63.200 -0.763 0.000 1.067 105 S HN -0.148 nan 8.310 nan 0.000 0.479 106 V N 1.749 121.545 119.914 -0.197 0.000 3.007 106 V HA 0.802 4.931 4.120 0.015 0.000 0.311 106 V C -0.646 175.637 176.094 0.314 0.000 1.120 106 V CA -0.549 61.795 62.300 0.072 0.000 0.980 106 V CB 2.559 34.397 31.823 0.025 0.000 1.033 106 V HN 0.968 nan 8.190 nan 0.000 0.429 107 T N 1.868 116.726 114.554 0.508 0.000 2.923 107 T HA 0.563 4.922 4.350 0.015 0.000 0.311 107 T C -1.351 173.533 174.700 0.307 0.000 1.183 107 T CA -0.472 61.914 62.100 0.478 0.000 1.020 107 T CB 2.075 71.140 68.868 0.328 0.000 1.165 107 T HN 0.608 nan 8.240 nan 0.000 0.482 108 V N 3.354 123.297 119.914 0.049 0.000 2.495 108 V HA 0.772 4.901 4.120 0.015 0.000 0.298 108 V C -1.780 174.156 176.094 -0.262 0.000 1.031 108 V CA -0.841 61.213 62.300 -0.410 0.000 0.871 108 V CB 1.263 32.504 31.823 -0.971 0.000 0.988 108 V HN 0.698 nan 8.190 nan 0.000 0.432 109 L N 7.005 128.057 121.223 -0.284 0.000 2.343 109 L HA 0.524 4.873 4.340 0.015 0.000 0.278 109 L C -0.213 176.542 176.870 -0.192 0.000 0.996 109 L CA -0.309 54.426 54.840 -0.174 0.000 0.831 109 L CB 1.749 43.733 42.059 -0.126 0.000 1.232 109 L HN 0.793 nan 8.230 nan 0.000 0.413 110 D N 3.687 124.002 120.400 -0.141 0.000 2.277 110 D HA 0.182 4.831 4.640 0.015 0.000 0.249 110 D C -0.586 175.663 176.300 -0.085 0.000 1.134 110 D CA -0.398 53.530 54.000 -0.119 0.000 0.863 110 D CB 1.928 42.675 40.800 -0.087 0.000 1.143 110 D HN 0.170 nan 8.370 nan 0.000 0.458 111 V N 3.092 122.954 119.914 -0.086 0.000 2.389 111 V HA 0.394 4.523 4.120 0.015 0.000 0.264 111 V C 1.322 177.355 176.094 -0.102 0.000 1.049 111 V CA -0.584 61.674 62.300 -0.069 0.000 0.932 111 V CB 0.804 32.614 31.823 -0.022 0.000 1.011 111 V HN 0.689 nan 8.190 nan 0.000 0.475 112 G N 2.467 111.231 108.800 -0.061 0.000 2.444 112 G HA2 0.412 4.381 3.960 0.015 0.000 0.268 112 G HA3 0.412 4.381 3.960 0.015 0.000 0.268 112 G C 0.150 175.025 174.900 -0.042 0.000 1.203 112 G CA -0.275 44.797 45.100 -0.047 0.000 0.835 112 G HN 0.809 nan 8.290 nan 0.000 0.543 113 D N -0.036 120.354 120.400 -0.018 0.000 2.882 113 D HA -0.276 4.373 4.640 0.015 0.000 0.229 113 D C 1.853 178.099 176.300 -0.090 0.000 1.167 113 D CA 1.103 55.130 54.000 0.045 0.000 0.759 113 D CB -1.111 39.806 40.800 0.196 0.000 1.088 113 D HN 0.688 nan 8.370 nan 0.000 0.425 114 A N -0.390 122.235 122.820 -0.326 0.000 1.882 114 A HA -0.325 4.005 4.320 0.015 0.000 0.220 114 A C 1.853 179.029 177.584 -0.680 0.000 1.253 114 A CA 2.332 53.942 52.037 -0.711 0.000 0.664 114 A CB -1.080 17.023 19.000 -1.495 0.000 0.838 114 A HN 0.484 nan 8.150 nan 0.000 0.460 115 Y N -1.647 118.301 120.300 -0.588 0.000 2.114 115 Y HA -0.173 4.386 4.550 0.015 0.000 0.284 115 Y C 2.220 178.059 175.900 -0.101 0.000 1.143 115 Y CA 1.348 59.222 58.100 -0.378 0.000 1.135 115 Y CB -0.905 37.265 38.460 -0.482 0.000 0.980 115 Y HN 0.290 nan 8.280 nan 0.000 0.499 116 F N -0.069 119.972 119.950 0.151 0.000 2.449 116 F HA -0.177 4.359 4.527 0.015 0.000 0.299 116 F C 2.141 177.994 175.800 0.088 0.000 1.092 116 F CA 0.925 58.998 58.000 0.121 0.000 1.446 116 F CB -1.090 37.968 39.000 0.095 0.000 1.084 116 F HN -0.050 nan 8.300 nan 0.000 0.567 117 S N -1.063 114.769 115.700 0.220 0.000 2.558 117 S HA 0.137 4.616 4.470 0.015 0.000 0.217 117 S C 0.559 175.264 174.600 0.174 0.000 0.975 117 S CA 0.053 58.355 58.200 0.169 0.000 0.912 117 S CB 0.071 63.345 63.200 0.124 0.000 0.776 117 S HN -0.057 nan 8.310 nan 0.000 0.526 118 V N 4.250 124.275 119.914 0.185 0.000 2.495 118 V HA 0.385 4.514 4.120 0.015 0.000 0.298 118 V C -2.456 173.740 176.094 0.169 0.000 1.031 118 V CA -2.430 59.976 62.300 0.178 0.000 0.871 118 V CB 1.780 33.719 31.823 0.192 0.000 0.988 118 V HN 0.036 nan 8.190 nan 0.000 0.432 119 P HA 0.163 nan 4.420 nan 0.000 0.271 119 P C -0.792 176.583 177.300 0.126 0.000 1.216 119 P CA -0.275 62.904 63.100 0.130 0.000 0.771 119 P CB 1.433 33.200 31.700 0.111 0.000 0.864 120 L N 3.157 124.452 121.223 0.121 0.000 2.292 120 L HA 0.313 4.662 4.340 0.015 0.000 0.284 120 L C 0.175 177.116 176.870 0.118 0.000 1.065 120 L CA -0.412 54.490 54.840 0.103 0.000 0.806 120 L CB 0.078 42.173 42.059 0.060 0.000 1.175 120 L HN 0.289 nan 8.230 nan 0.000 0.431 121 D N 3.242 123.724 120.400 0.136 0.000 3.264 121 D HA -0.198 4.451 4.640 0.015 0.000 0.213 121 D C 1.265 177.662 176.300 0.161 0.000 1.112 121 D CA 1.249 55.343 54.000 0.156 0.000 0.777 121 D CB 0.614 41.529 40.800 0.191 0.000 1.156 121 D HN 0.787 nan 8.370 nan 0.000 0.556 122 E N 2.742 123.013 120.200 0.119 0.000 2.086 122 E HA -0.318 4.041 4.350 0.015 0.000 0.200 122 E C 0.839 177.493 176.600 0.090 0.000 1.012 122 E CA 1.899 58.354 56.400 0.091 0.000 0.812 122 E CB 0.156 29.899 29.700 0.072 0.000 0.743 122 E HN 0.646 nan 8.360 nan 0.000 0.453 123 D N -0.252 120.220 120.400 0.120 0.000 2.144 123 D HA -0.152 4.498 4.640 0.015 0.000 0.200 123 D C 1.700 178.080 176.300 0.132 0.000 0.978 123 D CA 0.696 54.763 54.000 0.112 0.000 0.833 123 D CB -0.436 40.450 40.800 0.144 0.000 0.961 123 D HN 0.242 nan 8.370 nan 0.000 0.470 124 F N 1.896 121.896 119.950 0.083 0.000 2.699 124 F HA 0.047 4.583 4.527 0.015 0.000 0.298 124 F C 2.180 178.003 175.800 0.039 0.000 1.154 124 F CA 0.294 58.389 58.000 0.158 0.000 1.457 124 F CB 0.041 39.134 39.000 0.155 0.000 1.106 124 F HN -0.258 nan 8.300 nan 0.000 0.585 125 R N 0.938 121.450 120.500 0.020 0.000 2.096 125 R HA -0.234 4.115 4.340 0.015 0.000 0.240 125 R C 2.423 178.635 176.300 -0.146 0.000 1.139 125 R CA 2.174 58.251 56.100 -0.040 0.000 0.952 125 R CB -0.396 29.915 30.300 0.019 0.000 0.854 125 R HN 0.385 nan 8.270 nan 0.000 0.436 126 K N -0.244 120.005 120.400 -0.251 0.000 2.074 126 K HA -0.225 4.104 4.320 0.015 0.000 0.209 126 K C 1.460 177.875 176.600 -0.307 0.000 1.048 126 K CA 1.934 58.066 56.287 -0.259 0.000 0.926 126 K CB -0.676 31.634 32.500 -0.317 0.000 0.713 126 K HN 0.214 nan 8.250 nan 0.000 0.444 127 Y N 2.598 122.609 120.300 -0.480 0.000 2.651 127 Y HA -0.102 4.458 4.550 0.015 0.000 0.293 127 Y C 2.246 177.955 175.900 -0.319 0.000 1.151 127 Y CA 1.344 59.031 58.100 -0.689 0.000 1.362 127 Y CB -0.689 37.133 38.460 -1.062 0.000 0.973 127 Y HN 0.427 nan 8.280 nan 0.000 0.561 128 T N -3.373 111.163 114.554 -0.031 0.000 3.069 128 T HA 0.493 4.852 4.350 0.015 0.000 0.252 128 T C 1.031 175.993 174.700 0.436 0.000 1.053 128 T CA 0.077 62.319 62.100 0.237 0.000 0.964 128 T CB -0.406 68.565 68.868 0.171 0.000 1.005 128 T HN 0.217 nan 8.240 nan 0.000 0.532 129 A N 1.869 124.848 122.820 0.266 0.000 2.613 129 A HA 0.464 4.793 4.320 0.015 0.000 0.230 129 A C 0.080 177.862 177.584 0.330 0.000 1.051 129 A CA 0.054 52.222 52.037 0.218 0.000 0.754 129 A CB -0.612 18.469 19.000 0.135 0.000 0.979 129 A HN 0.922 nan 8.150 nan 0.000 0.510 145 Q N 1.565 121.307 119.800 -0.096 0.000 2.378 145 Q HA 0.572 4.921 4.340 0.015 0.000 0.276 145 Q C -1.623 174.442 176.000 0.109 0.000 1.083 145 Q CA -1.111 54.750 55.803 0.097 0.000 0.856 145 Q CB 2.433 31.215 28.738 0.073 0.000 1.383 145 Q HN 0.493 nan 8.270 nan 0.000 0.458 146 Y N 0.417 120.807 120.300 0.149 0.000 2.316 146 Y HA 0.228 4.787 4.550 0.015 0.000 0.324 146 Y C 0.872 176.793 175.900 0.035 0.000 1.267 146 Y CA -0.017 58.140 58.100 0.095 0.000 1.311 146 Y CB 1.140 39.644 38.460 0.073 0.000 1.267 146 Y HN 0.724 nan 8.280 nan 0.000 0.516 147 N N 0.275 119.083 118.700 0.182 0.000 2.166 147 N HA 0.108 4.857 4.740 0.015 0.000 0.213 147 N C -1.020 174.587 175.510 0.162 0.000 1.222 147 N CA 0.397 53.520 53.050 0.122 0.000 0.900 147 N CB 1.267 39.787 38.487 0.055 0.000 1.055 147 N HN 0.345 nan 8.380 nan 0.000 0.515 148 V N -1.925 118.145 119.914 0.261 0.000 3.102 148 V HA 0.545 4.674 4.120 0.015 0.000 0.312 148 V C 0.033 176.283 176.094 0.259 0.000 1.135 148 V CA -1.142 61.322 62.300 0.274 0.000 1.022 148 V CB 1.861 33.888 31.823 0.340 0.000 1.056 148 V HN -0.138 nan 8.190 nan 0.000 0.436 149 L N 2.404 123.751 121.223 0.208 0.000 2.615 149 L HA 0.273 4.622 4.340 0.015 0.000 0.271 149 L C -2.237 174.668 176.870 0.060 0.000 1.183 149 L CA -0.864 54.060 54.840 0.141 0.000 0.933 149 L CB 0.112 42.305 42.059 0.222 0.000 1.199 149 L HN 0.476 nan 8.230 nan 0.000 0.487 150 P HA 0.151 nan 4.420 nan 0.000 0.280 150 P C -0.757 176.364 177.300 -0.298 0.000 1.244 150 P CA -0.590 62.238 63.100 -0.453 0.000 0.784 150 P CB 0.755 31.812 31.700 -1.071 0.000 0.913 151 Q N 1.769 121.379 119.800 -0.317 0.000 2.311 151 Q HA 0.401 4.750 4.340 0.015 0.000 0.272 151 Q C 1.403 177.274 176.000 -0.215 0.000 1.012 151 Q CA 1.838 57.339 55.803 -0.503 0.000 0.891 151 Q CB -0.352 28.118 28.738 -0.446 0.000 1.201 151 Q HN 0.776 nan 8.270 nan 0.000 0.391 152 G N 1.813 110.476 108.800 -0.229 0.000 2.175 152 G HA2 -0.251 3.718 3.960 0.015 0.000 0.244 152 G HA3 -0.251 3.718 3.960 0.015 0.000 0.244 152 G C -0.524 174.425 174.900 0.082 0.000 0.982 152 G CA -0.076 45.001 45.100 -0.039 0.000 0.641 152 G HN 0.588 nan 8.290 nan 0.000 0.527 153 W N 1.367 122.520 121.300 -0.246 0.000 2.359 153 W HA 0.682 5.351 4.660 0.015 0.000 0.344 153 W C 1.315 177.719 176.519 -0.192 0.000 1.170 153 W CA -0.572 56.588 57.345 -0.308 0.000 1.296 153 W CB 0.950 30.063 29.460 -0.580 0.000 1.197 153 W HN 0.022 nan 8.180 nan 0.000 0.618 154 K N 1.435 121.234 120.400 -1.002 0.000 1.978 154 K HA -0.108 4.222 4.320 0.015 0.000 0.214 154 K C 1.669 177.648 176.600 -1.035 0.000 1.049 154 K CA 2.042 57.817 56.287 -0.854 0.000 0.939 154 K CB -0.878 31.265 32.500 -0.595 0.000 0.721 154 K HN 0.696 nan 8.250 nan 0.000 0.441 155 G N -0.367 107.253 108.800 -1.966 0.000 3.088 155 G HA2 -0.027 3.942 3.960 0.015 0.000 0.212 155 G HA3 -0.027 3.942 3.960 0.015 0.000 0.212 155 G C 1.018 175.278 174.900 -1.067 0.000 1.173 155 G CA 0.013 43.948 45.100 -1.940 0.000 0.779 155 G HN 0.237 nan 8.290 nan 0.000 0.540 156 S N 1.629 116.982 115.700 -0.579 0.000 2.345 156 S HA -0.064 4.415 4.470 0.015 0.000 0.220 156 S C 0.081 174.697 174.600 0.026 0.000 1.031 156 S CA 1.242 59.423 58.200 -0.030 0.000 0.996 156 S CB -0.577 62.690 63.200 0.111 0.000 0.882 156 S HN 0.285 nan 8.310 nan 0.000 0.445 157 P HA -0.018 nan 4.420 nan 0.000 0.216 157 P C 1.383 178.658 177.300 -0.041 0.000 1.150 157 P CA 1.397 64.522 63.100 0.042 0.000 0.837 157 P CB -0.089 31.594 31.700 -0.028 0.000 0.786 158 A N -0.403 122.305 122.820 -0.187 0.000 1.841 158 A HA -0.157 4.172 4.320 0.015 0.000 0.214 158 A C 2.206 179.691 177.584 -0.165 0.000 1.195 158 A CA 1.449 53.368 52.037 -0.197 0.000 0.611 158 A CB -1.615 17.210 19.000 -0.291 0.000 0.835 158 A HN 0.071 nan 8.150 nan 0.000 0.443 159 I N -1.462 118.975 120.570 -0.222 0.000 2.264 159 I HA -0.259 3.920 4.170 0.015 0.000 0.248 159 I C 2.422 178.516 176.117 -0.038 0.000 1.111 159 I CA 1.768 62.999 61.300 -0.115 0.000 1.382 159 I CB -0.432 37.518 38.000 -0.084 0.000 1.060 159 I HN 0.509 nan 8.210 nan 0.000 0.418 160 F N 1.820 121.685 119.950 -0.141 0.000 2.075 160 F HA -0.331 4.205 4.527 0.015 0.000 0.297 160 F C 2.774 178.472 175.800 -0.170 0.000 1.113 160 F CA 2.057 59.956 58.000 -0.168 0.000 1.218 160 F CB -0.219 38.616 39.000 -0.275 0.000 0.984 160 F HN -0.009 nan 8.300 nan 0.000 0.472 161 Q N 0.235 119.816 119.800 -0.364 0.000 2.045 161 Q HA -0.268 4.081 4.340 0.015 0.000 0.206 161 Q C 2.393 178.183 176.000 -0.351 0.000 0.991 161 Q CA 2.638 58.188 55.803 -0.422 0.000 0.851 161 Q CB -0.708 27.909 28.738 -0.201 0.000 0.911 161 Q HN 0.429 nan 8.270 nan 0.000 0.418 162 S N -0.899 114.674 115.700 -0.211 0.000 2.370 162 S HA -0.180 4.299 4.470 0.015 0.000 0.226 162 S C 1.980 176.467 174.600 -0.188 0.000 1.033 162 S CA 1.577 59.692 58.200 -0.142 0.000 1.011 162 S CB -0.425 62.734 63.200 -0.067 0.000 0.852 162 S HN 0.566 nan 8.310 nan 0.000 0.457 163 S N 1.073 116.631 115.700 -0.235 0.000 2.355 163 S HA -0.085 4.394 4.470 0.015 0.000 0.222 163 S C 1.835 176.222 174.600 -0.356 0.000 1.031 163 S CA 1.609 59.666 58.200 -0.237 0.000 0.993 163 S CB -0.465 62.636 63.200 -0.166 0.000 0.859 163 S HN 0.553 nan 8.310 nan 0.000 0.453 164 M N 2.126 121.399 119.600 -0.546 0.000 2.108 164 M HA -0.097 4.393 4.480 0.015 0.000 0.261 164 M C 1.919 178.000 176.300 -0.364 0.000 1.066 164 M CA 1.659 56.635 55.300 -0.539 0.000 1.107 164 M CB -1.405 30.727 32.600 -0.781 0.000 1.356 164 M HN 0.212 nan 8.290 nan 0.000 0.406 165 T N 0.375 114.748 114.554 -0.301 0.000 2.788 165 T HA -0.150 4.209 4.350 0.015 0.000 0.268 165 T C 1.824 176.421 174.700 -0.172 0.000 1.044 165 T CA 1.622 63.604 62.100 -0.196 0.000 1.139 165 T CB -0.195 68.589 68.868 -0.141 0.000 0.867 165 T HN 0.463 nan 8.240 nan 0.000 0.454 166 K N 0.340 120.624 120.400 -0.193 0.000 2.155 166 K HA 0.144 4.473 4.320 0.015 0.000 0.203 166 K C 2.219 178.661 176.600 -0.263 0.000 1.052 166 K CA 0.778 56.964 56.287 -0.169 0.000 0.948 166 K CB -0.175 32.246 32.500 -0.131 0.000 0.728 166 K HN 0.334 nan 8.250 nan 0.000 0.448 167 I N 0.755 121.066 120.570 -0.432 0.000 2.233 167 I HA -0.253 3.926 4.170 0.015 0.000 0.243 167 I C 1.885 177.807 176.117 -0.325 0.000 1.093 167 I CA 0.746 61.601 61.300 -0.741 0.000 1.380 167 I CB -0.065 37.410 38.000 -0.875 0.000 1.067 167 I HN 0.063 nan 8.210 nan 0.000 0.413 168 L N 0.576 121.665 121.223 -0.225 0.000 2.093 168 L HA -0.194 4.155 4.340 0.015 0.000 0.208 168 L C 2.377 179.219 176.870 -0.047 0.000 1.085 168 L CA 1.557 56.328 54.840 -0.114 0.000 0.755 168 L CB -1.201 40.787 42.059 -0.118 0.000 0.904 168 L HN 0.287 nan 8.230 nan 0.000 0.435 169 E N -0.354 119.808 120.200 -0.062 0.000 2.086 169 E HA -0.269 4.090 4.350 0.015 0.000 0.205 169 E C -0.468 176.130 176.600 -0.003 0.000 1.027 169 E CA 2.099 58.483 56.400 -0.027 0.000 0.830 169 E CB -0.608 29.073 29.700 -0.031 0.000 0.751 169 E HN 0.325 nan 8.360 nan 0.000 0.456 170 P HA -0.164 nan 4.420 nan 0.000 0.210 170 P C 1.215 178.493 177.300 -0.037 0.000 1.189 170 P CA 1.191 64.322 63.100 0.051 0.000 0.920 170 P CB -0.304 31.523 31.700 0.213 0.000 0.782 171 F N 0.609 120.362 119.950 -0.329 0.000 2.184 171 F HA -0.259 4.277 4.527 0.015 0.000 0.301 171 F C 2.138 177.825 175.800 -0.188 0.000 1.076 171 F CA 1.588 59.355 58.000 -0.387 0.000 1.295 171 F CB -0.200 38.401 39.000 -0.664 0.000 1.026 171 F HN -0.235 nan 8.300 nan 0.000 0.494 172 R N -0.016 120.489 120.500 0.009 0.000 2.073 172 R HA -0.104 4.245 4.340 0.015 0.000 0.229 172 R C 2.244 178.491 176.300 -0.088 0.000 1.120 172 R CA 0.985 57.079 56.100 -0.011 0.000 0.967 172 R CB -0.463 29.853 30.300 0.027 0.000 0.862 172 R HN 0.162 nan 8.270 nan 0.000 0.436 173 K N 1.344 121.699 120.400 -0.075 0.000 2.063 173 K HA -0.171 4.158 4.320 0.015 0.000 0.208 173 K C 1.974 178.509 176.600 -0.108 0.000 1.048 173 K CA 1.556 57.803 56.287 -0.067 0.000 0.928 173 K CB -0.097 32.380 32.500 -0.039 0.000 0.713 173 K HN 0.354 nan 8.250 nan 0.000 0.442 174 Q N -0.044 119.650 119.800 -0.176 0.000 2.378 174 Q HA 0.005 4.354 4.340 0.015 0.000 0.205 174 Q C 0.036 175.872 176.000 -0.273 0.000 0.954 174 Q CA 0.459 56.133 55.803 -0.215 0.000 0.901 174 Q CB 0.246 28.829 28.738 -0.257 0.000 0.981 174 Q HN 0.192 nan 8.270 nan 0.000 0.483 175 N N 0.711 119.219 118.700 -0.321 0.000 2.723 175 N HA 0.117 4.866 4.740 0.015 0.000 0.290 175 N C -2.203 173.231 175.510 -0.128 0.000 1.882 175 N CA -0.867 52.018 53.050 -0.275 0.000 0.851 175 N CB 1.165 39.363 38.487 -0.481 0.000 1.234 175 N HN 0.089 nan 8.380 nan 0.000 0.491 176 P HA -0.131 nan 4.420 nan 0.000 0.218 176 P C 0.312 177.601 177.300 -0.018 0.000 1.146 176 P CA 1.355 64.430 63.100 -0.042 0.000 0.813 176 P CB 0.505 32.183 31.700 -0.038 0.000 0.778 177 D N -1.508 118.882 120.400 -0.017 0.000 2.369 177 D HA 0.108 4.758 4.640 0.015 0.000 0.211 177 D C 0.247 176.564 176.300 0.029 0.000 1.077 177 D CA -0.024 53.978 54.000 0.004 0.000 0.842 177 D CB 0.083 40.884 40.800 0.001 0.000 0.947 177 D HN 0.015 nan 8.370 nan 0.000 0.509 178 I N 2.056 122.649 120.570 0.039 0.000 2.297 178 I HA 0.173 4.352 4.170 0.015 0.000 0.291 178 I C -0.106 176.071 176.117 0.100 0.000 1.033 178 I CA -0.477 60.880 61.300 0.096 0.000 1.253 178 I CB 1.001 39.086 38.000 0.141 0.000 1.396 178 I HN -0.268 nan 8.210 nan 0.000 0.476 179 V N 8.292 128.263 119.914 0.094 0.000 2.432 179 V HA 0.392 4.521 4.120 0.015 0.000 0.275 179 V C 0.369 176.530 176.094 0.111 0.000 1.043 179 V CA -0.381 61.969 62.300 0.082 0.000 0.925 179 V CB 1.705 33.556 31.823 0.046 0.000 0.985 179 V HN 0.411 nan 8.190 nan 0.000 0.466 180 I N 5.687 126.321 120.570 0.108 0.000 2.406 180 I HA 0.397 4.576 4.170 0.015 0.000 0.290 180 I C -1.029 175.171 176.117 0.138 0.000 0.999 180 I CA -0.702 60.662 61.300 0.107 0.000 1.124 180 I CB 1.532 39.563 38.000 0.053 0.000 1.289 180 I HN 0.617 nan 8.210 nan 0.000 0.441 181 Y N 6.713 127.037 120.300 0.040 0.000 2.334 181 Y HA 0.360 4.919 4.550 0.016 0.000 0.336 181 Y C -0.429 175.530 175.900 0.098 0.000 0.960 181 Y CA -0.707 57.416 58.100 0.039 0.000 1.164 181 Y CB 1.086 39.530 38.460 -0.026 0.000 1.155 181 Y HN 0.521 nan 8.280 nan 0.000 0.478 182 Q N 6.184 125.695 119.800 -0.483 0.000 2.274 182 Q HA 0.233 4.582 4.340 0.015 0.000 0.256 182 Q C -1.803 173.876 176.000 -0.535 0.000 0.927 182 Q CA -0.789 54.774 55.803 -0.399 0.000 0.939 182 Q CB 2.088 30.668 28.738 -0.263 0.000 1.201 182 Q HN 0.876 nan 8.270 nan 0.000 0.426 183 Y N 4.920 124.987 120.300 -0.388 0.000 2.475 183 Y HA 0.254 4.813 4.550 0.016 0.000 0.343 183 Y C -0.033 175.878 175.900 0.018 0.000 1.068 183 Y CA -0.412 57.600 58.100 -0.147 0.000 1.307 183 Y CB 0.528 39.060 38.460 0.120 0.000 1.097 183 Y HN 0.984 nan 8.280 nan 0.000 0.530 184 M N 0.766 120.153 119.600 -0.355 0.000 7.319 184 M HA -0.402 4.087 4.480 0.015 0.000 0.293 184 M C 0.153 176.408 176.300 -0.076 0.000 0.480 184 M CA 2.067 57.207 55.300 -0.266 0.000 1.311 184 M CB -1.043 31.296 32.600 -0.436 0.000 0.421 184 M HN 0.497 nan 8.290 nan 0.000 0.551 185 D N 0.867 121.192 120.400 -0.126 0.000 2.323 185 D HA 0.111 4.760 4.640 0.015 0.000 0.209 185 D C -0.112 176.142 176.300 -0.077 0.000 0.973 185 D CA 0.745 54.670 54.000 -0.125 0.000 0.874 185 D CB -0.071 40.622 40.800 -0.179 0.000 0.930 185 D HN 0.313 nan 8.370 nan 0.000 0.521 186 D N 0.361 120.721 120.400 -0.067 0.000 2.283 186 D HA 0.257 4.906 4.640 0.015 0.000 0.248 186 D C -0.224 175.953 176.300 -0.204 0.000 1.072 186 D CA -0.324 53.578 54.000 -0.164 0.000 0.929 186 D CB 2.035 42.734 40.800 -0.167 0.000 1.182 186 D HN -0.124 nan 8.370 nan 0.000 0.433 187 L N 2.432 123.456 121.223 -0.331 0.000 2.372 187 L HA 0.241 4.590 4.340 0.015 0.000 0.273 187 L C -1.231 175.444 176.870 -0.324 0.000 0.989 187 L CA -0.585 54.112 54.840 -0.238 0.000 0.841 187 L CB 0.853 42.810 42.059 -0.170 0.000 1.225 187 L HN 0.254 nan 8.230 nan 0.000 0.414 188 Y N 3.414 123.700 120.300 -0.023 0.000 2.350 188 Y HA 0.545 5.104 4.550 0.016 0.000 0.340 188 Y C 0.059 176.006 175.900 0.078 0.000 1.006 188 Y CA -0.617 57.498 58.100 0.026 0.000 1.166 188 Y CB 1.333 39.827 38.460 0.055 0.000 1.168 188 Y HN 0.193 nan 8.280 nan 0.000 0.502 189 V N 3.578 123.621 119.914 0.215 0.000 2.376 189 V HA 0.714 4.843 4.120 0.015 0.000 0.287 189 V C 0.243 176.506 176.094 0.281 0.000 1.015 189 V CA -0.771 61.645 62.300 0.194 0.000 0.834 189 V CB 1.233 33.121 31.823 0.108 0.000 1.001 189 V HN 0.913 nan 8.190 nan 0.000 0.428 190 G N 2.755 111.689 108.800 0.223 0.000 2.453 190 G HA2 0.810 4.779 3.960 0.015 0.000 0.323 190 G HA3 0.810 4.779 3.960 0.015 0.000 0.323 190 G C -0.557 174.445 174.900 0.169 0.000 1.198 190 G CA -0.177 45.032 45.100 0.182 0.000 0.959 190 G HN 0.980 nan 8.290 nan 0.000 0.482 191 S N -0.732 115.039 115.700 0.117 0.000 2.625 191 S HA 0.473 4.952 4.470 0.015 0.000 0.271 191 S C -0.883 173.732 174.600 0.026 0.000 1.161 191 S CA -0.740 57.531 58.200 0.119 0.000 0.820 191 S CB 2.208 65.573 63.200 0.277 0.000 1.137 191 S HN 0.335 nan 8.310 nan 0.000 0.470 192 D N 0.762 121.183 120.400 0.035 0.000 2.368 192 D HA 0.297 4.946 4.640 0.015 0.000 0.218 192 D C 0.036 176.347 176.300 0.019 0.000 1.112 192 D CA 0.101 54.106 54.000 0.007 0.000 0.834 192 D CB 0.133 40.935 40.800 0.004 0.000 0.953 192 D HN 0.416 nan 8.370 nan 0.000 0.505 193 L N 1.289 122.546 121.223 0.056 0.000 2.395 193 L HA 0.121 4.470 4.340 0.015 0.000 0.269 193 L C 1.188 178.092 176.870 0.056 0.000 1.133 193 L CA -0.495 54.389 54.840 0.073 0.000 0.812 193 L CB 0.888 43.024 42.059 0.129 0.000 1.125 193 L HN -0.217 nan 8.230 nan 0.000 0.452 194 E N 1.683 121.912 120.200 0.049 0.000 2.408 194 E HA 0.021 4.380 4.350 0.015 0.000 0.259 194 E C 1.389 178.029 176.600 0.067 0.000 1.110 194 E CA 0.014 56.436 56.400 0.037 0.000 0.929 194 E CB 0.856 30.574 29.700 0.030 0.000 0.971 194 E HN 0.470 nan 8.360 nan 0.000 0.438 195 I N 0.927 121.525 120.570 0.047 0.000 2.231 195 I HA -0.371 3.808 4.170 0.015 0.000 0.251 195 I C 1.973 178.156 176.117 0.109 0.000 1.076 195 I CA 1.976 63.319 61.300 0.072 0.000 1.347 195 I CB -0.546 37.482 38.000 0.046 0.000 1.038 195 I HN 0.593 nan 8.210 nan 0.000 0.429 196 G N -0.267 108.583 108.800 0.083 0.000 2.441 196 G HA2 -0.122 3.847 3.960 0.015 0.000 0.212 196 G HA3 -0.122 3.847 3.960 0.015 0.000 0.212 196 G C 1.501 176.450 174.900 0.083 0.000 1.164 196 G CA 0.103 45.248 45.100 0.075 0.000 0.811 196 G HN 0.431 nan 8.290 nan 0.000 0.535 197 Q N -0.398 119.454 119.800 0.086 0.000 2.170 197 Q HA -0.136 4.213 4.340 0.015 0.000 0.203 197 Q C 2.188 178.252 176.000 0.107 0.000 0.976 197 Q CA 1.420 57.271 55.803 0.080 0.000 0.858 197 Q CB -0.263 28.517 28.738 0.071 0.000 0.907 197 Q HN 0.687 nan 8.270 nan 0.000 0.433 198 H N 1.200 120.297 119.070 0.045 0.000 2.299 198 H HA -0.056 4.510 4.556 0.015 0.000 0.302 198 H C 2.159 177.525 175.328 0.063 0.000 1.078 198 H CA 1.873 57.954 56.048 0.056 0.000 1.323 198 H CB 0.090 29.883 29.762 0.052 0.000 1.381 198 H HN 0.051 nan 8.280 nan 0.000 0.498 199 R N -0.533 120.002 120.500 0.059 0.000 2.105 199 R HA -0.128 4.222 4.340 0.015 0.000 0.239 199 R C 1.914 178.201 176.300 -0.021 0.000 1.135 199 R CA 1.947 58.047 56.100 -0.001 0.000 0.967 199 R CB -0.330 30.006 30.300 0.060 0.000 0.861 199 R HN 0.375 nan 8.270 nan 0.000 0.442 200 T N 0.936 115.497 114.554 0.012 0.000 2.788 200 T HA -0.073 4.286 4.350 0.015 0.000 0.268 200 T C 1.617 176.330 174.700 0.023 0.000 1.044 200 T CA 0.975 63.089 62.100 0.023 0.000 1.139 200 T CB -0.002 68.887 68.868 0.036 0.000 0.867 200 T HN 0.135 nan 8.240 nan 0.000 0.454 201 K N 0.805 121.207 120.400 0.002 0.000 2.103 201 K HA 0.120 4.449 4.320 0.015 0.000 0.204 201 K C 2.171 178.788 176.600 0.029 0.000 1.052 201 K CA 0.535 56.852 56.287 0.049 0.000 0.945 201 K CB -0.399 32.130 32.500 0.048 0.000 0.722 201 K HN 0.284 nan 8.250 nan 0.000 0.443 202 I N 1.859 122.358 120.570 -0.118 0.000 2.286 202 I HA -0.205 3.974 4.170 0.015 0.000 0.248 202 I C 1.939 178.022 176.117 -0.057 0.000 1.115 202 I CA 1.242 62.466 61.300 -0.128 0.000 1.392 202 I CB -0.891 37.002 38.000 -0.178 0.000 1.065 202 I HN 0.140 nan 8.210 nan 0.000 0.418 203 E N 0.803 120.993 120.200 -0.018 0.000 2.153 203 E HA -0.196 4.163 4.350 0.015 0.000 0.194 203 E C 2.068 178.694 176.600 0.044 0.000 0.988 203 E CA 0.871 57.279 56.400 0.013 0.000 0.811 203 E CB -0.079 29.636 29.700 0.025 0.000 0.746 203 E HN 0.583 nan 8.360 nan 0.000 0.466 204 E N 0.596 120.851 120.200 0.091 0.000 2.072 204 E HA -0.087 4.272 4.350 0.015 0.000 0.191 204 E C 2.253 178.936 176.600 0.139 0.000 0.985 204 E CA 0.267 56.779 56.400 0.186 0.000 0.801 204 E CB -0.062 29.831 29.700 0.322 0.000 0.750 204 E HN 0.152 nan 8.360 nan 0.000 0.452 205 L N 1.135 122.308 121.223 -0.084 0.000 1.989 205 L HA -0.226 4.123 4.340 0.015 0.000 0.211 205 L C 2.475 179.230 176.870 -0.192 0.000 1.071 205 L CA 1.572 56.085 54.840 -0.545 0.000 0.749 205 L CB -0.238 41.439 42.059 -0.637 0.000 0.890 205 L HN 0.139 nan 8.230 nan 0.000 0.431 206 R N -0.885 119.560 120.500 -0.092 0.000 2.117 206 R HA -0.214 4.135 4.340 0.015 0.000 0.243 206 R C 2.217 178.533 176.300 0.027 0.000 1.143 206 R CA 1.307 57.390 56.100 -0.029 0.000 0.968 206 R CB -0.252 30.040 30.300 -0.013 0.000 0.863 206 R HN 0.495 nan 8.270 nan 0.000 0.444 207 Q N -0.370 119.466 119.800 0.060 0.000 2.083 207 Q HA -0.156 4.193 4.340 0.015 0.000 0.198 207 Q C 1.963 178.047 176.000 0.141 0.000 0.969 207 Q CA 1.527 57.383 55.803 0.088 0.000 0.838 207 Q CB -0.348 28.447 28.738 0.095 0.000 0.900 207 Q HN 0.492 nan 8.270 nan 0.000 0.436 208 H N 0.649 119.782 119.070 0.105 0.000 2.319 208 H HA -0.082 4.483 4.556 0.015 0.000 0.297 208 H C 2.034 177.550 175.328 0.314 0.000 1.097 208 H CA 1.826 58.011 56.048 0.227 0.000 1.285 208 H CB -0.204 29.679 29.762 0.200 0.000 1.368 208 H HN 0.104 nan 8.280 nan 0.000 0.495 209 L N -0.587 120.756 121.223 0.200 0.000 2.083 209 L HA -0.141 4.208 4.340 0.015 0.000 0.209 209 L C 2.376 179.343 176.870 0.161 0.000 1.083 209 L CA 0.722 55.650 54.840 0.146 0.000 0.752 209 L CB -0.388 41.695 42.059 0.039 0.000 0.899 209 L HN 0.316 nan 8.230 nan 0.000 0.433 210 L N 0.073 121.356 121.223 0.100 0.000 2.191 210 L HA -0.158 4.191 4.340 0.015 0.000 0.212 210 L C 2.621 179.512 176.870 0.035 0.000 1.103 210 L CA 1.565 56.443 54.840 0.064 0.000 0.769 210 L CB -0.622 41.460 42.059 0.038 0.000 0.908 210 L HN 0.114 nan 8.230 nan 0.000 0.438 211 R N -1.703 118.801 120.500 0.006 0.000 2.152 211 R HA -0.184 4.165 4.340 0.015 0.000 0.232 211 R C 1.238 177.374 176.300 -0.274 0.000 1.117 211 R CA 1.373 57.356 56.100 -0.194 0.000 0.981 211 R CB -0.297 29.762 30.300 -0.403 0.000 0.870 211 R HN 0.459 nan 8.270 nan 0.000 0.451 212 W N 0.249 121.486 121.300 -0.105 0.000 3.305 212 W HA 0.193 4.862 4.660 0.015 0.000 0.392 212 W C 0.721 177.225 176.519 -0.025 0.000 1.121 212 W CA 0.564 57.868 57.345 -0.068 0.000 1.909 212 W CB 0.671 30.081 29.460 -0.084 0.000 1.065 212 W HN 0.389 nan 8.180 nan 0.000 0.714 213 G N 1.162 110.036 108.800 0.125 0.000 2.212 213 G HA2 -0.330 3.639 3.960 0.015 0.000 0.266 213 G HA3 -0.330 3.639 3.960 0.015 0.000 0.266 213 G C 0.108 175.071 174.900 0.105 0.000 0.978 213 G CA -0.087 45.071 45.100 0.097 0.000 0.632 213 G HN 0.156 nan 8.290 nan 0.000 0.537 214 L N 2.597 123.897 121.223 0.130 0.000 2.325 214 L HA 0.471 4.820 4.340 0.015 0.000 0.284 214 L C 1.184 178.089 176.870 0.058 0.000 1.089 214 L CA 0.145 55.041 54.840 0.094 0.000 0.836 214 L CB 0.935 43.053 42.059 0.098 0.000 1.184 214 L HN 0.359 nan 8.230 nan 0.000 0.444 215 T N -0.488 114.089 114.554 0.038 0.000 2.907 215 T HA 0.714 5.073 4.350 0.015 0.000 0.284 215 T C 0.084 174.787 174.700 0.005 0.000 1.004 215 T CA -0.682 61.431 62.100 0.022 0.000 1.063 215 T CB 1.789 70.669 68.868 0.020 0.000 0.992 215 T HN 0.602 nan 8.240 nan 0.000 0.483 216 T N -0.854 113.701 114.554 0.001 0.000 2.883 216 T HA 0.701 5.060 4.350 0.015 0.000 0.296 216 T C -3.120 171.582 174.700 0.003 0.000 1.117 216 T CA -1.845 60.249 62.100 -0.011 0.000 1.006 216 T CB 1.340 70.192 68.868 -0.026 0.000 1.191 216 T HN 0.593 nan 8.240 nan 0.000 0.508 217 P HA 0.222 nan 4.420 nan 0.000 0.276 217 P C -0.420 176.920 177.300 0.066 0.000 1.235 217 P CA -0.152 62.977 63.100 0.048 0.000 0.772 217 P CB 0.577 32.310 31.700 0.055 0.000 0.871 218 D N 2.922 123.387 120.400 0.109 0.000 2.372 218 D HA -0.050 4.599 4.640 0.015 0.000 0.243 218 D C 1.072 177.414 176.300 0.070 0.000 1.297 218 D CA -0.324 53.729 54.000 0.087 0.000 0.958 218 D CB 0.804 41.669 40.800 0.109 0.000 1.114 218 D HN 0.096 nan 8.370 nan 0.000 0.496 219 K N 0.373 120.797 120.400 0.040 0.000 2.152 219 K HA -0.230 4.099 4.320 0.015 0.000 0.206 219 K C 1.985 178.582 176.600 -0.006 0.000 1.048 219 K CA 1.899 58.202 56.287 0.028 0.000 0.933 219 K CB -0.312 32.203 32.500 0.026 0.000 0.721 219 K HN 0.489 nan 8.250 nan 0.000 0.447 220 K N -0.962 119.398 120.400 -0.065 0.000 2.148 220 K HA -0.125 4.204 4.320 0.015 0.000 0.204 220 K C 0.833 177.237 176.600 -0.327 0.000 1.050 220 K CA 1.524 57.678 56.287 -0.222 0.000 0.942 220 K CB -0.071 32.213 32.500 -0.360 0.000 0.724 220 K HN 0.403 nan 8.250 nan 0.000 0.446 221 H N -0.326 118.762 119.070 0.030 0.000 2.549 221 H HA 0.189 4.754 4.556 0.015 0.000 0.279 221 H C -0.210 175.135 175.328 0.028 0.000 1.018 221 H CA -0.380 55.685 56.048 0.028 0.000 1.175 221 H CB 0.525 30.299 29.762 0.020 0.000 1.485 221 H HN 0.166 nan 8.280 nan 0.000 0.543 222 Q N 1.035 120.895 119.800 0.101 0.000 2.368 222 Q HA 0.212 4.561 4.340 0.015 0.000 0.237 222 Q C -0.297 175.757 176.000 0.089 0.000 0.987 222 Q CA -0.187 55.663 55.803 0.079 0.000 0.896 222 Q CB 1.144 29.923 28.738 0.069 0.000 1.241 222 Q HN 0.220 nan 8.270 nan 0.000 0.485 223 K N 1.584 122.036 120.400 0.087 0.000 2.205 223 K HA 0.185 4.514 4.320 0.015 0.000 0.279 223 K C -0.516 176.222 176.600 0.230 0.000 1.027 223 K CA -0.378 55.987 56.287 0.130 0.000 0.932 223 K CB 0.871 33.433 32.500 0.104 0.000 1.032 223 K HN 0.327 nan 8.250 nan 0.000 0.466 224 E N 2.551 122.894 120.200 0.239 0.000 2.222 224 E HA 0.308 4.667 4.350 0.015 0.000 0.272 224 E C -2.270 174.505 176.600 0.291 0.000 0.982 224 E CA -2.258 54.301 56.400 0.265 0.000 0.842 224 E CB 0.700 30.488 29.700 0.147 0.000 1.144 224 E HN 0.347 nan 8.360 nan 0.000 0.397 225 P HA 0.060 nan 4.420 nan 0.000 0.270 225 P C -2.235 175.019 177.300 -0.077 0.000 1.227 225 P CA -0.583 62.360 63.100 -0.262 0.000 0.788 225 P CB -0.284 31.119 31.700 -0.496 0.000 0.926 226 P HA 0.200 nan 4.420 nan 0.000 0.276 226 P C -1.040 176.251 177.300 -0.015 0.000 1.244 226 P CA -0.009 62.845 63.100 -0.410 0.000 0.801 226 P CB 0.414 31.605 31.700 -0.848 0.000 1.006 227 F N 0.557 120.520 119.950 0.021 0.000 2.405 227 F HA 0.313 4.849 4.527 0.015 0.000 0.355 227 F C 0.781 176.689 175.800 0.181 0.000 1.121 227 F CA -1.076 57.003 58.000 0.132 0.000 1.112 227 F CB 0.292 39.379 39.000 0.145 0.000 1.126 227 F HN 0.017 nan 8.300 nan 0.000 0.481 228 L N 3.967 125.434 121.223 0.407 0.000 2.302 228 L HA 0.194 4.543 4.340 0.015 0.000 0.285 228 L C -1.023 176.077 176.870 0.383 0.000 1.090 228 L CA -0.275 54.762 54.840 0.329 0.000 0.866 228 L CB 0.255 42.451 42.059 0.229 0.000 1.244 228 L HN 0.687 nan 8.230 nan 0.000 0.435 229 W N 6.577 127.984 121.300 0.179 0.000 2.683 229 W HA 0.414 5.083 4.660 0.015 0.000 0.329 229 W C 0.004 176.608 176.519 0.142 0.000 1.037 229 W CA -0.855 56.550 57.345 0.100 0.000 1.232 229 W CB 1.242 30.681 29.460 -0.035 0.000 1.390 229 W HN 0.307 nan 8.180 nan 0.000 0.465 230 M N 5.856 125.214 119.600 -0.403 0.000 2.169 230 M HA -0.205 4.284 4.480 0.015 0.000 0.196 230 M C 1.064 177.084 176.300 -0.466 0.000 0.355 230 M CA 1.834 56.803 55.300 -0.550 0.000 0.396 230 M CB -2.399 29.619 32.600 -0.971 0.000 1.125 230 M HN 1.412 nan 8.290 nan 0.000 0.939 231 G N -1.526 107.085 108.800 -0.315 0.000 2.159 231 G HA2 -0.297 3.672 3.960 0.015 0.000 0.256 231 G HA3 -0.297 3.672 3.960 0.015 0.000 0.256 231 G C -0.263 174.638 174.900 0.001 0.000 0.977 231 G CA 0.463 45.393 45.100 -0.283 0.000 0.652 231 G HN 0.627 nan 8.290 nan 0.000 0.531 232 Y N -0.564 119.936 120.300 0.334 0.000 2.587 232 Y HA 0.691 5.249 4.550 0.014 0.000 0.337 232 Y C 0.532 176.635 175.900 0.338 0.000 1.065 232 Y CA -1.002 57.340 58.100 0.404 0.000 1.126 232 Y CB 1.638 40.352 38.460 0.422 0.000 1.279 232 Y HN 0.067 nan 8.280 nan 0.000 0.489 233 E N 2.118 122.635 120.200 0.528 0.000 2.437 233 E HA 0.295 4.654 4.350 0.015 0.000 0.238 233 E C -1.753 175.035 176.600 0.312 0.000 0.969 233 E CA -0.512 56.092 56.400 0.341 0.000 0.759 233 E CB 0.450 30.319 29.700 0.282 0.000 1.283 233 E HN 0.414 nan 8.360 nan 0.000 0.416 234 L N 4.855 126.216 121.223 0.231 0.000 2.281 234 L HA 0.342 4.691 4.340 0.015 0.000 0.285 234 L C 0.295 177.093 176.870 -0.120 0.000 1.074 234 L CA 0.022 54.965 54.840 0.172 0.000 0.817 234 L CB 0.236 42.385 42.059 0.149 0.000 1.168 234 L HN 0.588 nan 8.230 nan 0.000 0.434 235 H N 4.349 123.511 119.070 0.153 0.000 2.670 235 H HA 0.293 4.858 4.556 0.015 0.000 0.361 235 H C -1.643 173.762 175.328 0.129 0.000 1.169 235 H CA -1.652 54.420 56.048 0.041 0.000 1.198 235 H CB 1.989 31.764 29.762 0.022 0.000 1.700 235 H HN 0.264 nan 8.280 nan 0.000 0.542 236 P HA -0.084 nan 4.420 nan 0.000 0.230 236 P C 0.540 177.993 177.300 0.255 0.000 1.158 236 P CA 1.156 64.323 63.100 0.112 0.000 0.769 236 P CB 0.347 32.044 31.700 -0.005 0.000 0.807 237 D N -1.737 118.835 120.400 0.287 0.000 2.539 237 D HA 0.074 4.723 4.640 0.015 0.000 0.232 237 D C 0.193 176.531 176.300 0.064 0.000 1.256 237 D CA -0.011 54.125 54.000 0.227 0.000 0.810 237 D CB 0.401 41.240 40.800 0.065 0.000 1.090 237 D HN 0.221 nan 8.370 nan 0.000 0.519 238 K N -0.934 119.455 120.400 -0.017 0.000 2.660 238 K HA 0.400 4.729 4.320 0.015 0.000 0.285 238 K C -1.300 175.282 176.600 -0.030 0.000 0.997 238 K CA -1.102 55.014 56.287 -0.286 0.000 0.861 238 K CB 1.018 33.371 32.500 -0.246 0.000 1.469 238 K HN 0.054 nan 8.250 nan 0.000 0.395 239 W N 0.535 121.714 121.300 -0.201 0.000 3.335 239 W HA 0.836 5.505 4.660 0.014 0.000 0.335 239 W C -1.117 175.523 176.519 0.202 0.000 1.164 239 W CA -0.533 56.862 57.345 0.084 0.000 1.010 239 W CB 0.872 30.340 29.460 0.012 0.000 1.524 239 W HN 1.037 nan 8.180 nan 0.000 0.605 240 T N -0.638 114.026 114.554 0.182 0.000 2.612 240 T HA 0.271 4.630 4.350 0.015 0.000 0.275 240 T C -1.738 173.148 174.700 0.310 0.000 1.987 240 T CA 0.023 61.957 62.100 -0.276 0.000 0.951 240 T CB 0.196 68.796 68.868 -0.447 0.000 2.138 240 T HN 1.146 nan 8.240 nan 0.000 0.454 241 V N 1.711 121.711 119.914 0.145 0.000 2.532 241 V HA 0.761 4.890 4.120 0.015 0.000 0.295 241 V C 0.608 176.843 176.094 0.235 0.000 1.041 241 V CA -0.655 61.827 62.300 0.303 0.000 0.926 241 V CB 1.112 33.075 31.823 0.234 0.000 0.992 241 V HN 1.104 nan 8.190 nan 0.000 0.457 242 Q N 2.873 122.824 119.800 0.251 0.000 2.479 242 Q HA 0.312 4.661 4.340 0.015 0.000 0.267 242 Q C -2.287 173.801 176.000 0.147 0.000 1.071 242 Q CA -1.287 54.624 55.803 0.181 0.000 0.935 242 Q CB -0.958 27.869 28.738 0.149 0.000 1.295 242 Q HN 0.609 nan 8.270 nan 0.000 0.476 243 P HA -0.105 nan 4.420 nan 0.000 0.262 243 P C -1.023 176.320 177.300 0.071 0.000 1.151 243 P CA 1.000 64.150 63.100 0.084 0.000 0.757 243 P CB 0.231 31.974 31.700 0.072 0.000 0.754 244 I N 3.439 124.039 120.570 0.049 0.000 2.437 244 I HA 0.176 4.355 4.170 0.015 0.000 0.279 244 I C -0.169 175.953 176.117 0.007 0.000 1.028 244 I CA -0.794 60.526 61.300 0.032 0.000 1.142 244 I CB 1.609 39.619 38.000 0.017 0.000 1.266 244 I HN 0.064 nan 8.210 nan 0.000 0.461 245 V N 8.308 128.235 119.914 0.021 0.000 2.318 245 V HA 0.378 4.507 4.120 0.015 0.000 0.271 245 V C 0.038 176.156 176.094 0.040 0.000 1.030 245 V CA -0.377 61.935 62.300 0.021 0.000 0.844 245 V CB 1.030 32.865 31.823 0.021 0.000 1.015 245 V HN 0.486 nan 8.190 nan 0.000 0.460 246 L N 9.320 130.569 121.223 0.044 0.000 2.385 246 L HA 0.354 4.703 4.340 0.015 0.000 0.281 246 L C -1.902 175.053 176.870 0.141 0.000 1.106 246 L CA -1.534 53.364 54.840 0.096 0.000 0.856 246 L CB 0.818 42.917 42.059 0.067 0.000 1.186 246 L HN 0.492 nan 8.230 nan 0.000 0.453 247 P HA -0.065 nan 4.420 nan 0.000 0.265 247 P C -0.428 176.990 177.300 0.197 0.000 1.187 247 P CA 0.093 63.253 63.100 0.100 0.000 0.766 247 P CB 0.504 32.167 31.700 -0.061 0.000 0.820 248 E N 3.101 123.347 120.200 0.077 0.000 2.079 248 E HA 0.169 4.528 4.350 0.015 0.000 0.252 248 E C -0.609 176.007 176.600 0.027 0.000 0.992 248 E CA -0.305 56.165 56.400 0.116 0.000 0.829 248 E CB -0.191 29.546 29.700 0.061 0.000 1.158 248 E HN 0.197 nan 8.360 nan 0.000 0.435 249 K N 1.625 122.043 120.400 0.031 0.000 2.280 249 K HA 0.498 4.827 4.320 0.015 0.000 0.234 249 K C -0.622 176.009 176.600 0.052 0.000 1.028 249 K CA -0.954 55.196 56.287 -0.228 0.000 0.882 249 K CB 1.017 32.890 32.500 -1.045 0.000 1.194 249 K HN 0.059 nan 8.250 nan 0.000 0.458 250 D N 0.211 120.576 120.400 -0.058 0.000 2.940 250 D HA 0.148 4.797 4.640 0.015 0.000 0.366 250 D C -1.462 174.856 176.300 0.029 0.000 1.446 250 D CA 0.151 54.195 54.000 0.073 0.000 0.780 250 D CB 0.773 41.599 40.800 0.043 0.000 1.206 250 D HN 0.319 nan 8.370 nan 0.000 0.454 251 S N 0.466 116.140 115.700 -0.043 0.000 2.288 251 S HA 0.196 4.675 4.470 0.015 0.000 0.214 251 S C -1.938 172.580 174.600 -0.135 0.000 0.720 251 S CA -0.611 57.573 58.200 -0.027 0.000 0.934 251 S CB -0.496 62.660 63.200 -0.072 0.000 1.349 251 S HN 0.109 nan 8.310 nan 0.000 0.382 252 W N 3.430 124.727 121.300 -0.005 0.000 2.429 252 W HA 0.575 5.245 4.660 0.017 0.000 0.314 252 W C 0.930 177.446 176.519 -0.005 0.000 1.062 252 W CA -0.409 56.932 57.345 -0.005 0.000 1.211 252 W CB 1.477 30.934 29.460 -0.006 0.000 1.305 252 W HN 0.567 nan 8.180 nan 0.000 0.476 253 T N -1.696 112.967 114.554 0.182 0.000 2.884 253 T HA 0.319 4.678 4.350 0.015 0.000 0.277 253 T C 0.866 175.643 174.700 0.128 0.000 0.976 253 T CA -0.714 61.454 62.100 0.113 0.000 0.956 253 T CB 1.125 70.024 68.868 0.052 0.000 1.113 253 T HN 0.177 nan 8.240 nan 0.000 0.554 254 V N 1.518 121.480 119.914 0.081 0.000 2.332 254 V HA -0.189 3.940 4.120 0.015 0.000 0.248 254 V C 2.772 178.908 176.094 0.071 0.000 1.055 254 V CA 2.292 64.632 62.300 0.067 0.000 1.038 254 V CB -1.295 30.553 31.823 0.042 0.000 0.651 254 V HN 0.903 nan 8.190 nan 0.000 0.450 255 N N -0.102 118.633 118.700 0.059 0.000 2.149 255 N HA -0.200 4.549 4.740 0.015 0.000 0.188 255 N C 1.457 177.014 175.510 0.078 0.000 1.019 255 N CA 1.444 54.524 53.050 0.050 0.000 0.857 255 N CB -0.084 38.420 38.487 0.028 0.000 0.997 255 N HN 0.566 nan 8.380 nan 0.000 0.426 256 D N 0.802 121.275 120.400 0.121 0.000 2.123 256 D HA -0.074 4.575 4.640 0.015 0.000 0.200 256 D C 1.967 178.438 176.300 0.285 0.000 0.976 256 D CA 0.744 54.869 54.000 0.208 0.000 0.831 256 D CB -0.131 40.824 40.800 0.258 0.000 0.974 256 D HN 0.377 nan 8.370 nan 0.000 0.469 257 I N 0.921 121.628 120.570 0.228 0.000 2.315 257 I HA -0.243 3.936 4.170 0.015 0.000 0.248 257 I C 2.488 178.643 176.117 0.064 0.000 1.117 257 I CA 1.014 62.382 61.300 0.113 0.000 1.404 257 I CB -0.264 37.770 38.000 0.056 0.000 1.071 257 I HN -0.054 nan 8.210 nan 0.000 0.419 258 Q N 0.685 120.524 119.800 0.065 0.000 2.049 258 Q HA -0.187 4.162 4.340 0.015 0.000 0.198 258 Q C 2.229 178.256 176.000 0.046 0.000 0.971 258 Q CA 1.237 57.066 55.803 0.042 0.000 0.833 258 Q CB 0.005 28.764 28.738 0.034 0.000 0.896 258 Q HN 0.228 nan 8.270 nan 0.000 0.434 259 K N 0.836 121.272 120.400 0.059 0.000 2.063 259 K HA -0.162 4.167 4.320 0.015 0.000 0.208 259 K C 1.849 178.487 176.600 0.065 0.000 1.048 259 K CA 0.757 57.075 56.287 0.051 0.000 0.928 259 K CB -0.560 31.971 32.500 0.052 0.000 0.713 259 K HN 0.060 nan 8.250 nan 0.000 0.442 260 L N 0.300 121.581 121.223 0.097 0.000 1.970 260 L HA -0.191 4.158 4.340 0.015 0.000 0.212 260 L C 1.862 178.758 176.870 0.044 0.000 1.071 260 L CA 1.673 56.567 54.840 0.090 0.000 0.751 260 L CB -0.721 41.395 42.059 0.093 0.000 0.889 260 L HN -0.005 nan 8.230 nan 0.000 0.432 261 V N 0.434 120.363 119.914 0.025 0.000 2.380 261 V HA -0.289 3.840 4.120 0.015 0.000 0.251 261 V C 2.622 178.741 176.094 0.042 0.000 1.063 261 V CA 1.827 64.138 62.300 0.018 0.000 1.055 261 V CB -1.873 29.956 31.823 0.010 0.000 0.657 261 V HN 0.694 nan 8.190 nan 0.000 0.455 262 G N -0.238 108.589 108.800 0.045 0.000 2.446 262 G HA2 -0.254 3.715 3.960 0.015 0.000 0.217 262 G HA3 -0.254 3.715 3.960 0.015 0.000 0.217 262 G C 1.666 176.614 174.900 0.081 0.000 1.168 262 G CA 0.946 46.078 45.100 0.053 0.000 0.771 262 G HN 0.487 nan 8.290 nan 0.000 0.551 263 K N -0.467 119.976 120.400 0.072 0.000 2.057 263 K HA 0.001 4.330 4.320 0.015 0.000 0.206 263 K C 2.457 179.136 176.600 0.132 0.000 1.050 263 K CA 0.668 57.016 56.287 0.102 0.000 0.935 263 K CB -0.289 32.254 32.500 0.072 0.000 0.715 263 K HN 0.123 nan 8.250 nan 0.000 0.439 264 L N 1.907 123.178 121.223 0.080 0.000 1.971 264 L HA -0.259 4.090 4.340 0.015 0.000 0.215 264 L C 1.744 178.662 176.870 0.080 0.000 1.072 264 L CA 1.780 56.653 54.840 0.056 0.000 0.758 264 L CB -1.318 40.753 42.059 0.019 0.000 0.889 264 L HN 0.178 nan 8.230 nan 0.000 0.433 265 N N -1.077 117.678 118.700 0.093 0.000 2.000 265 N HA -0.295 4.454 4.740 0.015 0.000 0.198 265 N C 1.614 177.200 175.510 0.126 0.000 1.057 265 N CA 1.671 54.779 53.050 0.097 0.000 0.858 265 N CB -0.750 37.804 38.487 0.112 0.000 1.057 265 N HN 0.473 nan 8.380 nan 0.000 0.423 266 W N 1.578 122.885 121.300 0.012 0.000 2.285 266 W HA -0.300 4.370 4.660 0.017 0.000 0.290 266 W C 1.689 178.230 176.519 0.038 0.000 1.217 266 W CA 1.771 59.121 57.345 0.007 0.000 1.207 266 W CB -0.259 29.183 29.460 -0.030 0.000 1.136 266 W HN 0.156 nan 8.180 nan 0.000 0.546 267 A N -0.077 122.773 122.820 0.050 0.000 1.903 267 A HA -0.103 4.226 4.320 0.015 0.000 0.213 267 A C 1.991 179.585 177.584 0.016 0.000 1.185 267 A CA 1.413 53.482 52.037 0.053 0.000 0.628 267 A CB -1.091 18.001 19.000 0.153 0.000 0.830 267 A HN 0.187 nan 8.150 nan 0.000 0.446 268 S N 0.064 115.767 115.700 0.004 0.000 2.441 268 S HA -0.292 4.187 4.470 0.015 0.000 0.242 268 S C 1.876 176.409 174.600 -0.113 0.000 1.018 268 S CA 1.531 59.713 58.200 -0.029 0.000 0.988 268 S CB -0.413 62.769 63.200 -0.030 0.000 0.778 268 S HN 0.741 nan 8.310 nan 0.000 0.498 269 Q N -0.227 119.474 119.800 -0.165 0.000 2.364 269 Q HA -0.071 4.278 4.340 0.015 0.000 0.209 269 Q C 1.562 177.471 176.000 -0.151 0.000 0.977 269 Q CA 1.108 56.802 55.803 -0.181 0.000 0.885 269 Q CB 0.056 28.625 28.738 -0.282 0.000 0.941 269 Q HN 0.566 nan 8.270 nan 0.000 0.464 270 I N -1.855 118.589 120.570 -0.209 0.000 5.046 270 I HA 0.090 4.269 4.170 0.015 0.000 0.341 270 I C -0.866 174.986 176.117 -0.442 0.000 1.257 270 I CA -0.138 60.952 61.300 -0.351 0.000 1.421 270 I CB 1.021 38.700 38.000 -0.534 0.000 1.495 270 I HN -0.053 nan 8.210 nan 0.000 0.518 271 Y N 4.786 124.995 120.300 -0.151 0.000 2.880 271 Y HA 0.448 5.007 4.550 0.014 0.000 0.329 271 Y C -2.176 173.659 175.900 -0.108 0.000 1.156 271 Y CA -3.158 54.870 58.100 -0.121 0.000 1.348 271 Y CB -0.173 38.228 38.460 -0.099 0.000 1.280 271 Y HN 0.053 nan 8.280 nan 0.000 0.516 272 P HA 0.198 nan 4.420 nan 0.000 0.271 272 P C 0.849 178.147 177.300 -0.004 0.000 1.220 272 P CA 0.834 63.909 63.100 -0.041 0.000 0.768 272 P CB 1.683 33.331 31.700 -0.088 0.000 0.848 273 G N 2.770 111.562 108.800 -0.014 0.000 2.380 273 G HA2 -0.168 3.801 3.960 0.015 0.000 0.197 273 G HA3 -0.168 3.801 3.960 0.015 0.000 0.197 273 G C 0.248 175.139 174.900 -0.015 0.000 1.001 273 G CA -0.371 44.722 45.100 -0.013 0.000 0.668 273 G HN 0.473 nan 8.290 nan 0.000 0.483 274 I N 1.158 121.723 120.570 -0.007 0.000 3.045 274 I HA 0.309 4.488 4.170 0.015 0.000 0.288 274 I C 0.608 176.711 176.117 -0.023 0.000 1.238 274 I CA 0.653 61.941 61.300 -0.019 0.000 1.396 274 I CB 0.489 38.483 38.000 -0.011 0.000 1.355 274 I HN 0.048 nan 8.210 nan 0.000 0.601 275 K N 2.969 123.351 120.400 -0.031 0.000 2.469 275 K HA 0.475 4.804 4.320 0.015 0.000 0.254 275 K C -0.106 176.472 176.600 -0.036 0.000 0.939 275 K CA -0.622 55.646 56.287 -0.031 0.000 0.812 275 K CB 2.624 35.102 32.500 -0.037 0.000 1.301 275 K HN 0.469 nan 8.250 nan 0.000 0.433 276 V N -1.709 118.187 119.914 -0.029 0.000 3.411 276 V HA 0.175 4.304 4.120 0.015 0.000 0.287 276 V C 1.754 177.827 176.094 -0.034 0.000 1.543 276 V CA -0.089 62.192 62.300 -0.032 0.000 1.028 276 V CB 0.219 32.033 31.823 -0.014 0.000 0.840 276 V HN 0.766 nan 8.190 nan 0.000 0.435 277 R N 0.516 120.998 120.500 -0.030 0.000 2.083 277 R HA -0.154 4.195 4.340 0.015 0.000 0.237 277 R C 2.181 178.459 176.300 -0.037 0.000 1.137 277 R CA 2.108 58.191 56.100 -0.028 0.000 0.951 277 R CB -0.146 30.139 30.300 -0.025 0.000 0.851 277 R HN 0.461 nan 8.270 nan 0.000 0.434 278 Q N -0.006 119.766 119.800 -0.047 0.000 2.515 278 Q HA 0.019 4.368 4.340 0.015 0.000 0.212 278 Q C -0.245 175.712 176.000 -0.073 0.000 0.970 278 Q CA 0.552 56.322 55.803 -0.056 0.000 0.941 278 Q CB 0.187 28.890 28.738 -0.059 0.000 0.998 278 Q HN 0.159 nan 8.270 nan 0.000 0.518 282 L N 1.625 122.827 121.223 -0.035 0.000 2.376 282 L HA 0.001 4.350 4.340 0.015 0.000 0.219 282 L C 1.705 178.567 176.870 -0.013 0.000 1.133 282 L CA 1.306 56.127 54.840 -0.031 0.000 0.816 282 L CB -0.621 41.404 42.059 -0.056 0.000 0.933 282 L HN 0.218 nan 8.230 nan 0.000 0.449 283 L N -0.462 120.755 121.223 -0.010 0.000 2.354 283 L HA 0.062 4.411 4.340 0.015 0.000 0.212 283 L C 1.084 177.955 176.870 0.002 0.000 1.091 283 L CA 0.285 55.125 54.840 0.001 0.000 0.828 283 L CB -0.649 41.412 42.059 0.002 0.000 0.973 283 L HN 0.210 nan 8.230 nan 0.000 0.461 284 R N 1.019 121.518 120.500 -0.002 0.000 2.526 284 R HA 0.070 4.419 4.340 0.015 0.000 0.319 284 R C 1.246 177.547 176.300 0.002 0.000 0.888 284 R CA 0.791 56.890 56.100 -0.001 0.000 1.127 284 R CB -0.507 29.790 30.300 -0.004 0.000 0.888 284 R HN 0.419 nan 8.270 nan 0.000 0.410 285 G N 2.266 111.068 108.800 0.004 0.000 2.155 285 G HA2 -0.346 3.623 3.960 0.015 0.000 0.257 285 G HA3 -0.346 3.623 3.960 0.015 0.000 0.257 285 G C 0.322 175.226 174.900 0.007 0.000 0.983 285 G CA 0.507 45.610 45.100 0.005 0.000 0.676 285 G HN 0.754 nan 8.290 nan 0.000 0.528 286 T N -1.037 113.522 114.554 0.008 0.000 2.908 286 T HA 0.384 4.743 4.350 0.015 0.000 0.301 286 T C 1.441 176.148 174.700 0.011 0.000 1.019 286 T CA 0.676 62.783 62.100 0.012 0.000 1.152 286 T CB 1.579 70.456 68.868 0.015 0.000 0.966 286 T HN 0.783 nan 8.240 nan 0.000 0.540 287 K N 1.883 122.289 120.400 0.011 0.000 2.228 287 K HA 0.380 4.709 4.320 0.015 0.000 0.202 287 K C 0.594 177.200 176.600 0.010 0.000 1.051 287 K CA 0.418 56.711 56.287 0.010 0.000 0.960 287 K CB 0.249 32.755 32.500 0.009 0.000 0.743 287 K HN 0.813 nan 8.250 nan 0.000 0.458 288 A N -0.055 122.773 122.820 0.013 0.000 2.601 288 A HA 0.420 4.749 4.320 0.015 0.000 0.291 288 A C -0.410 177.184 177.584 0.016 0.000 1.075 288 A CA -0.771 51.273 52.037 0.012 0.000 0.671 288 A CB 0.714 19.720 19.000 0.010 0.000 1.277 288 A HN 0.074 nan 8.150 nan 0.000 0.417 289 L N 0.887 122.118 121.223 0.014 0.000 2.633 289 L HA 0.022 4.371 4.340 0.015 0.000 0.235 289 L C 2.089 178.970 176.870 0.019 0.000 1.163 289 L CA 2.366 57.216 54.840 0.017 0.000 0.859 289 L CB -0.544 41.523 42.059 0.012 0.000 0.973 289 L HN 0.934 nan 8.230 nan 0.000 0.451 290 T N -5.824 108.740 114.554 0.016 0.000 3.043 290 T HA 0.103 4.463 4.350 0.015 0.000 0.272 290 T C 0.684 175.396 174.700 0.020 0.000 0.990 290 T CA -0.448 61.660 62.100 0.015 0.000 0.897 290 T CB -0.088 68.784 68.868 0.007 0.000 1.111 290 T HN 0.221 nan 8.240 nan 0.000 0.529 291 E N 2.068 122.282 120.200 0.023 0.000 2.415 291 E HA 0.229 4.588 4.350 0.015 0.000 0.260 291 E C -0.744 175.880 176.600 0.040 0.000 1.016 291 E CA -0.266 56.149 56.400 0.026 0.000 0.924 291 E CB 0.616 30.330 29.700 0.024 0.000 0.961 291 E HN 0.167 nan 8.360 nan 0.000 0.459 292 V N 6.708 126.646 119.914 0.041 0.000 2.432 292 V HA 0.131 4.260 4.120 0.015 0.000 0.271 292 V C 0.129 176.265 176.094 0.069 0.000 1.046 292 V CA -0.266 62.071 62.300 0.062 0.000 0.945 292 V CB 0.591 32.444 31.823 0.049 0.000 0.992 292 V HN 0.549 nan 8.190 nan 0.000 0.471 293 I N 8.777 129.403 120.570 0.094 0.000 2.336 293 I HA 0.397 4.577 4.170 0.015 0.000 0.292 293 I C -1.956 174.214 176.117 0.088 0.000 0.991 293 I CA -2.172 59.171 61.300 0.072 0.000 1.227 293 I CB 1.842 39.873 38.000 0.052 0.000 1.366 293 I HN 0.462 nan 8.210 nan 0.000 0.466 294 P HA 0.175 nan 4.420 nan 0.000 0.282 294 P C -0.649 176.660 177.300 0.015 0.000 1.274 294 P CA -0.374 62.762 63.100 0.060 0.000 0.770 294 P CB 0.569 32.294 31.700 0.042 0.000 0.867 295 L N 3.803 125.021 121.223 -0.007 0.000 2.638 295 L HA 0.039 4.389 4.340 0.015 0.000 0.273 295 L C 1.755 178.589 176.870 -0.059 0.000 1.147 295 L CA -0.095 54.689 54.840 -0.095 0.000 0.941 295 L CB -0.791 41.154 42.059 -0.189 0.000 1.251 295 L HN 0.485 nan 8.230 nan 0.000 0.479 296 T N -1.331 113.188 114.554 -0.058 0.000 2.716 296 T HA -0.120 4.239 4.350 0.015 0.000 0.335 296 T C 1.135 175.809 174.700 -0.043 0.000 1.081 296 T CA 0.028 62.103 62.100 -0.041 0.000 1.073 296 T CB 0.875 69.719 68.868 -0.040 0.000 0.993 296 T HN 0.762 nan 8.240 nan 0.000 0.547 297 E N 0.399 120.581 120.200 -0.030 0.000 2.118 297 E HA -0.230 4.129 4.350 0.015 0.000 0.195 297 E C 1.704 178.282 176.600 -0.037 0.000 0.992 297 E CA 1.643 58.027 56.400 -0.027 0.000 0.804 297 E CB -0.094 29.595 29.700 -0.019 0.000 0.741 297 E HN 0.799 nan 8.360 nan 0.000 0.458 298 E N -0.020 120.155 120.200 -0.041 0.000 2.358 298 E HA -0.002 4.357 4.350 0.015 0.000 0.195 298 E C 1.552 178.113 176.600 -0.066 0.000 1.010 298 E CA 0.826 57.198 56.400 -0.046 0.000 0.856 298 E CB -0.054 29.622 29.700 -0.041 0.000 0.795 298 E HN 0.371 nan 8.360 nan 0.000 0.504 299 A N 1.022 123.793 122.820 -0.082 0.000 2.014 299 A HA -0.104 4.225 4.320 0.015 0.000 0.218 299 A C 1.788 179.284 177.584 -0.147 0.000 1.163 299 A CA 0.914 52.877 52.037 -0.125 0.000 0.652 299 A CB -0.074 18.837 19.000 -0.148 0.000 0.808 299 A HN 0.015 nan 8.150 nan 0.000 0.449 300 E N -0.570 119.565 120.200 -0.108 0.000 2.299 300 E HA -0.065 4.294 4.350 0.015 0.000 0.193 300 E C 1.854 178.412 176.600 -0.069 0.000 0.998 300 E CA 0.570 56.916 56.400 -0.090 0.000 0.851 300 E CB -0.212 29.459 29.700 -0.048 0.000 0.795 300 E HN 0.547 nan 8.360 nan 0.000 0.492 301 L N 1.599 122.785 121.223 -0.062 0.000 1.973 301 L HA -0.105 4.244 4.340 0.015 0.000 0.208 301 L C 2.239 179.075 176.870 -0.057 0.000 1.073 301 L CA 1.972 56.783 54.840 -0.050 0.000 0.746 301 L CB -0.570 41.463 42.059 -0.043 0.000 0.891 301 L HN -0.017 nan 8.230 nan 0.000 0.433 302 E N -0.497 119.663 120.200 -0.068 0.000 2.070 302 E HA -0.276 4.083 4.350 0.015 0.000 0.197 302 E C 2.327 178.880 176.600 -0.079 0.000 1.004 302 E CA 1.822 58.180 56.400 -0.070 0.000 0.805 302 E CB -0.315 29.339 29.700 -0.077 0.000 0.744 302 E HN 0.587 nan 8.360 nan 0.000 0.451 303 L N 0.206 121.368 121.223 -0.103 0.000 1.970 303 L HA -0.221 4.128 4.340 0.015 0.000 0.212 303 L C 2.491 179.320 176.870 -0.068 0.000 1.071 303 L CA 1.649 56.424 54.840 -0.109 0.000 0.751 303 L CB -0.457 41.503 42.059 -0.165 0.000 0.889 303 L HN 0.210 nan 8.230 nan 0.000 0.432 304 A N -0.578 122.209 122.820 -0.054 0.000 1.917 304 A HA -0.330 3.999 4.320 0.015 0.000 0.219 304 A C 2.133 179.694 177.584 -0.038 0.000 1.182 304 A CA 2.171 54.188 52.037 -0.034 0.000 0.633 304 A CB -0.757 18.228 19.000 -0.026 0.000 0.819 304 A HN 0.655 nan 8.150 nan 0.000 0.448 305 E N -0.248 119.925 120.200 -0.045 0.000 2.012 305 E HA -0.236 4.123 4.350 0.015 0.000 0.197 305 E C 1.887 178.455 176.600 -0.053 0.000 1.007 305 E CA 1.423 57.797 56.400 -0.044 0.000 0.816 305 E CB -0.170 29.504 29.700 -0.043 0.000 0.762 305 E HN 0.614 nan 8.360 nan 0.000 0.451 306 N N 0.588 119.250 118.700 -0.063 0.000 2.104 306 N HA -0.208 4.541 4.740 0.015 0.000 0.190 306 N C 1.877 177.331 175.510 -0.095 0.000 1.024 306 N CA 0.989 53.991 53.050 -0.080 0.000 0.853 306 N CB -0.491 37.949 38.487 -0.078 0.000 1.008 306 N HN 0.174 nan 8.380 nan 0.000 0.424 307 R N 1.109 121.567 120.500 -0.070 0.000 2.133 307 R HA -0.139 4.210 4.340 0.015 0.000 0.247 307 R C 1.561 177.820 176.300 -0.069 0.000 1.151 307 R CA 1.305 57.369 56.100 -0.059 0.000 0.971 307 R CB 0.129 30.413 30.300 -0.028 0.000 0.866 307 R HN 0.189 nan 8.270 nan 0.000 0.447 308 E N 0.307 120.472 120.200 -0.060 0.000 2.072 308 E HA -0.121 4.238 4.350 0.015 0.000 0.190 308 E C 2.071 178.630 176.600 -0.068 0.000 0.982 308 E CA 1.012 57.381 56.400 -0.052 0.000 0.803 308 E CB -0.120 29.559 29.700 -0.035 0.000 0.755 308 E HN 0.436 nan 8.360 nan 0.000 0.453 309 I N 1.057 121.576 120.570 -0.084 0.000 2.163 309 I HA -0.278 3.901 4.170 0.015 0.000 0.243 309 I C 2.346 178.342 176.117 -0.202 0.000 1.085 309 I CA 0.961 62.206 61.300 -0.092 0.000 1.347 309 I CB -0.313 37.638 38.000 -0.082 0.000 1.044 309 I HN 0.035 nan 8.210 nan 0.000 0.408 310 L N 0.529 121.564 121.223 -0.313 0.000 2.353 310 L HA -0.185 4.164 4.340 0.015 0.000 0.220 310 L C 2.465 179.170 176.870 -0.274 0.000 1.133 310 L CA 0.955 55.491 54.840 -0.507 0.000 0.798 310 L CB -0.525 41.305 42.059 -0.381 0.000 0.922 310 L HN 0.232 nan 8.230 nan 0.000 0.445 311 K N 1.282 121.598 120.400 -0.140 0.000 2.097 311 K HA -0.146 4.183 4.320 0.015 0.000 0.205 311 K C 0.668 177.255 176.600 -0.022 0.000 1.050 311 K CA 0.739 56.988 56.287 -0.064 0.000 0.938 311 K CB 0.163 32.639 32.500 -0.040 0.000 0.718 311 K HN 0.345 nan 8.250 nan 0.000 0.442 312 E N 2.316 122.515 120.200 -0.002 0.000 2.223 312 E HA 0.145 4.504 4.350 0.015 0.000 0.282 312 E C -2.435 174.254 176.600 0.149 0.000 1.046 312 E CA -2.304 54.130 56.400 0.057 0.000 0.857 312 E CB 0.792 30.527 29.700 0.057 0.000 1.055 312 E HN 0.024 nan 8.360 nan 0.000 0.409 313 P HA 0.093 nan 4.420 nan 0.000 0.280 313 P C -0.729 176.575 177.300 0.007 0.000 1.244 313 P CA -0.589 62.579 63.100 0.112 0.000 0.784 313 P CB 1.298 33.038 31.700 0.067 0.000 0.913 314 V N 0.814 120.613 119.914 -0.191 0.000 2.638 314 V HA 0.588 4.718 4.120 0.015 0.000 0.306 314 V C -1.015 174.759 176.094 -0.533 0.000 1.052 314 V CA -0.776 61.319 62.300 -0.342 0.000 0.885 314 V CB 1.493 33.009 31.823 -0.512 0.000 0.999 314 V HN 0.512 nan 8.190 nan 0.000 0.424 315 H N 2.247 121.111 119.070 -0.343 0.000 2.495 315 H HA 0.766 5.331 4.556 0.015 0.000 0.348 315 H C 0.545 175.556 175.328 -0.529 0.000 1.113 315 H CA 0.457 56.245 56.048 -0.434 0.000 1.195 315 H CB 2.174 31.761 29.762 -0.292 0.000 1.521 315 H HN 1.184 nan 8.280 nan 0.000 0.509 316 G N 2.007 110.309 108.800 -0.830 0.000 2.353 316 G HA2 0.384 4.353 3.960 0.015 0.000 0.284 316 G HA3 0.384 4.353 3.960 0.015 0.000 0.284 316 G C -0.245 174.539 174.900 -0.193 0.000 1.172 316 G CA -0.323 44.371 45.100 -0.676 0.000 0.854 316 G HN 0.525 nan 8.290 nan 0.000 0.485 317 V N 2.658 122.586 119.914 0.023 0.000 3.336 317 V HA 0.532 4.661 4.120 0.015 0.000 0.304 317 V C -0.268 175.892 176.094 0.110 0.000 1.073 317 V CA -0.608 61.694 62.300 0.003 0.000 1.074 317 V CB 0.992 32.845 31.823 0.050 0.000 1.161 317 V HN 0.573 nan 8.190 nan 0.000 0.460 318 Y N 1.032 121.488 120.300 0.260 0.000 2.496 318 Y HA 0.377 4.937 4.550 0.016 0.000 0.325 318 Y C -0.143 175.914 175.900 0.262 0.000 1.271 318 Y CA -0.794 57.456 58.100 0.251 0.000 1.368 318 Y CB 0.588 39.149 38.460 0.168 0.000 1.415 318 Y HN 0.619 nan 8.280 nan 0.000 0.527 319 Y N 1.351 121.868 120.300 0.362 0.000 2.316 319 Y HA 0.269 4.827 4.550 0.015 0.000 0.331 319 Y C -0.571 175.409 175.900 0.134 0.000 1.083 319 Y CA -0.528 57.710 58.100 0.231 0.000 1.206 319 Y CB 0.695 39.361 38.460 0.345 0.000 1.195 319 Y HN 0.529 nan 8.280 nan 0.000 0.497 320 D N 8.858 129.018 120.400 -0.400 0.000 2.454 320 D HA 0.247 4.896 4.640 0.015 0.000 0.247 320 D C -2.032 173.822 176.300 -0.743 0.000 1.129 320 D CA -2.728 51.003 54.000 -0.448 0.000 0.877 320 D CB 1.634 42.333 40.800 -0.167 0.000 1.082 320 D HN 0.333 nan 8.370 nan 0.000 0.537 321 P HA -0.140 nan 4.420 nan 0.000 0.226 321 P C 0.915 178.079 177.300 -0.226 0.000 1.146 321 P CA 0.656 63.418 63.100 -0.563 0.000 0.773 321 P CB 0.177 31.688 31.700 -0.316 0.000 0.772 322 S N -2.186 113.398 115.700 -0.194 0.000 2.528 322 S HA 0.085 4.564 4.470 0.015 0.000 0.219 322 S C 0.910 175.461 174.600 -0.081 0.000 0.985 322 S CA -0.069 58.069 58.200 -0.104 0.000 0.914 322 S CB -0.323 62.827 63.200 -0.083 0.000 0.776 322 S HN 0.105 nan 8.310 nan 0.000 0.526 323 K N 1.137 121.477 120.400 -0.100 0.000 2.238 323 K HA 0.428 4.757 4.320 0.015 0.000 0.239 323 K C -1.080 175.494 176.600 -0.044 0.000 0.987 323 K CA -0.867 55.384 56.287 -0.059 0.000 0.857 323 K CB 0.696 33.168 32.500 -0.047 0.000 1.154 323 K HN 0.116 nan 8.250 nan 0.000 0.439 324 D N 1.150 121.530 120.400 -0.034 0.000 2.358 324 D HA 0.197 4.846 4.640 0.015 0.000 0.244 324 D C -0.095 176.148 176.300 -0.094 0.000 1.163 324 D CA -0.059 53.911 54.000 -0.051 0.000 0.945 324 D CB 0.859 41.628 40.800 -0.051 0.000 1.152 324 D HN 0.160 nan 8.370 nan 0.000 0.451 325 L N 1.538 122.657 121.223 -0.174 0.000 2.325 325 L HA 0.496 4.846 4.340 0.015 0.000 0.279 325 L C -0.227 176.414 176.870 -0.381 0.000 1.054 325 L CA -0.522 54.115 54.840 -0.339 0.000 0.804 325 L CB 0.935 42.712 42.059 -0.470 0.000 1.200 325 L HN 0.174 nan 8.230 nan 0.000 0.436 326 I N 2.569 122.830 120.570 -0.515 0.000 2.607 326 I HA 0.543 4.722 4.170 0.015 0.000 0.290 326 I C -0.638 174.971 176.117 -0.846 0.000 1.129 326 I CA -0.507 60.422 61.300 -0.618 0.000 1.042 326 I CB 2.197 39.885 38.000 -0.520 0.000 1.242 326 I HN 0.578 nan 8.210 nan 0.000 0.421 327 A N 4.814 127.216 122.820 -0.696 0.000 2.355 327 A HA 0.763 5.092 4.320 0.015 0.000 0.317 327 A C -1.009 176.432 177.584 -0.237 0.000 1.094 327 A CA -0.488 51.252 52.037 -0.495 0.000 0.764 327 A CB 1.863 20.580 19.000 -0.472 0.000 1.230 327 A HN 0.768 nan 8.150 nan 0.000 0.448 328 E N 1.781 121.924 120.200 -0.095 0.000 2.238 328 E HA 0.695 5.054 4.350 0.015 0.000 0.267 328 E C -1.533 175.147 176.600 0.132 0.000 0.887 328 E CA -0.517 55.907 56.400 0.040 0.000 0.769 328 E CB 1.423 31.155 29.700 0.053 0.000 1.187 328 E HN 0.617 nan 8.360 nan 0.000 0.416 329 I N 3.083 123.747 120.570 0.156 0.000 2.498 329 I HA 0.274 4.453 4.170 0.015 0.000 0.290 329 I C -0.822 175.426 176.117 0.218 0.000 1.032 329 I CA -0.856 60.579 61.300 0.225 0.000 1.073 329 I CB 1.991 40.113 38.000 0.202 0.000 1.251 329 I HN 0.443 nan 8.210 nan 0.000 0.426 330 Q N 4.519 124.454 119.800 0.225 0.000 2.345 330 Q HA 0.400 4.749 4.340 0.015 0.000 0.268 330 Q C -0.587 175.444 176.000 0.053 0.000 1.054 330 Q CA -0.871 55.003 55.803 0.118 0.000 0.835 330 Q CB 2.114 30.868 28.738 0.027 0.000 1.339 330 Q HN 0.228 nan 8.270 nan 0.000 0.447 331 K N 2.148 122.425 120.400 -0.205 0.000 2.250 331 K HA 0.141 4.470 4.320 0.015 0.000 0.280 331 K C -0.940 175.396 176.600 -0.440 0.000 1.098 331 K CA -0.341 55.496 56.287 -0.750 0.000 0.916 331 K CB 0.675 32.712 32.500 -0.771 0.000 1.209 331 K HN 0.571 nan 8.250 nan 0.000 0.461 332 Q N 2.915 122.478 119.800 -0.395 0.000 3.091 332 Q HA 0.301 4.650 4.340 0.015 0.000 0.301 332 Q C -0.316 175.547 176.000 -0.228 0.000 1.337 332 Q CA 0.265 55.934 55.803 -0.223 0.000 1.083 332 Q CB 0.055 28.715 28.738 -0.130 0.000 1.477 332 Q HN 0.905 nan 8.270 nan 0.000 0.537 333 G N 1.083 109.743 108.800 -0.234 0.000 2.699 333 G HA2 -0.239 3.730 3.960 0.015 0.000 0.686 333 G HA3 -0.239 3.730 3.960 0.015 0.000 0.686 333 G C -1.082 173.680 174.900 -0.230 0.000 1.301 333 G CA -0.683 44.309 45.100 -0.179 0.000 0.816 333 G HN 0.491 nan 8.290 nan 0.000 0.595 334 Q N 0.679 120.387 119.800 -0.154 0.000 2.271 334 Q HA 0.399 4.748 4.340 0.015 0.000 0.273 334 Q C 1.586 177.529 176.000 -0.096 0.000 1.051 334 Q CA 1.552 57.275 55.803 -0.133 0.000 0.901 334 Q CB -0.151 28.531 28.738 -0.095 0.000 1.174 334 Q HN 2.548 nan 8.270 nan 0.000 0.385 335 G N 3.526 112.285 108.800 -0.069 0.000 2.225 335 G HA2 -0.283 3.686 3.960 0.015 0.000 0.254 335 G HA3 -0.283 3.686 3.960 0.015 0.000 0.254 335 G C -0.168 174.778 174.900 0.077 0.000 0.988 335 G CA 0.305 45.441 45.100 0.061 0.000 0.625 335 G HN 0.584 nan 8.290 nan 0.000 0.527 336 Q N -0.871 118.855 119.800 -0.123 0.000 2.316 336 Q HA 0.656 5.005 4.340 0.015 0.000 0.264 336 Q C -0.924 174.909 176.000 -0.278 0.000 0.987 336 Q CA -0.552 55.217 55.803 -0.058 0.000 0.852 336 Q CB 1.292 29.993 28.738 -0.061 0.000 1.287 336 Q HN 0.399 nan 8.270 nan 0.000 0.448 337 W N 0.951 122.306 121.300 0.092 0.000 2.819 337 W HA 0.598 5.270 4.660 0.021 0.000 0.337 337 W C -0.305 176.278 176.519 0.107 0.000 1.077 337 W CA -0.572 56.837 57.345 0.106 0.000 1.226 337 W CB 1.912 31.465 29.460 0.155 0.000 1.419 337 W HN 0.552 nan 8.180 nan 0.000 0.502 338 T N -0.449 114.272 114.554 0.279 0.000 2.930 338 T HA 0.858 5.217 4.350 0.015 0.000 0.290 338 T C -1.241 173.596 174.700 0.230 0.000 1.052 338 T CA -0.746 61.432 62.100 0.131 0.000 1.017 338 T CB 2.108 70.976 68.868 -0.001 0.000 1.137 338 T HN 0.574 nan 8.240 nan 0.000 0.511 339 Y N -1.191 119.099 120.300 -0.016 0.000 2.641 339 Y HA 0.663 5.220 4.550 0.013 0.000 0.333 339 Y C -1.772 174.097 175.900 -0.051 0.000 1.174 339 Y CA -1.285 56.808 58.100 -0.013 0.000 1.057 339 Y CB 1.360 39.825 38.460 0.010 0.000 1.322 339 Y HN 0.853 nan 8.280 nan 0.000 0.457 340 Q N 3.300 123.134 119.800 0.056 0.000 2.345 340 Q HA 0.640 4.989 4.340 0.015 0.000 0.275 340 Q C -1.804 174.196 176.000 -0.000 0.000 1.063 340 Q CA -0.780 55.009 55.803 -0.023 0.000 0.819 340 Q CB 3.142 31.861 28.738 -0.031 0.000 1.356 340 Q HN 0.917 nan 8.270 nan 0.000 0.418 341 I N 3.134 123.698 120.570 -0.010 0.000 2.474 341 I HA 0.612 4.791 4.170 0.015 0.000 0.294 341 I C -1.019 175.000 176.117 -0.162 0.000 1.005 341 I CA -0.973 60.197 61.300 -0.216 0.000 1.113 341 I CB 1.295 39.214 38.000 -0.135 0.000 1.289 341 I HN 0.710 nan 8.210 nan 0.000 0.436 342 Y N 2.783 122.991 120.300 -0.153 0.000 2.725 342 Y HA 0.467 5.025 4.550 0.012 0.000 0.333 342 Y C -0.393 175.425 175.900 -0.136 0.000 1.242 342 Y CA -1.125 56.907 58.100 -0.115 0.000 1.059 342 Y CB 0.858 39.266 38.460 -0.087 0.000 1.306 342 Y HN 0.477 nan 8.280 nan 0.000 0.454 343 Q N -0.216 119.755 119.800 0.285 0.000 2.369 343 Q HA 0.298 4.647 4.340 0.015 0.000 0.254 343 Q C -0.735 175.374 176.000 0.182 0.000 0.858 343 Q CA 0.190 56.094 55.803 0.168 0.000 0.961 343 Q CB 1.577 30.352 28.738 0.062 0.000 1.119 343 Q HN 0.742 nan 8.270 nan 0.000 0.538 344 E N 1.511 121.781 120.200 0.116 0.000 2.210 344 E HA 0.284 4.643 4.350 0.015 0.000 0.266 344 E C -2.671 173.795 176.600 -0.224 0.000 0.883 344 E CA -2.483 53.904 56.400 -0.022 0.000 0.761 344 E CB 2.041 31.737 29.700 -0.006 0.000 1.156 344 E HN -0.171 nan 8.360 nan 0.000 0.412 345 P HA -0.125 nan 4.420 nan 0.000 0.249 345 P C -0.757 176.599 177.300 0.093 0.000 1.140 345 P CA 1.029 63.935 63.100 -0.323 0.000 0.803 345 P CB -0.091 31.599 31.700 -0.017 0.000 0.745 346 F N 0.987 120.648 119.950 -0.481 0.000 2.398 346 F HA -0.227 4.307 4.527 0.012 0.000 0.484 346 F C 0.787 176.503 175.800 -0.141 0.000 0.537 346 F CA 0.851 58.712 58.000 -0.233 0.000 1.491 346 F CB -1.641 37.257 39.000 -0.169 0.000 2.162 346 F HN 0.300 nan 8.300 nan 0.000 0.263 347 K N 1.968 122.370 120.400 0.002 0.000 2.333 347 K HA 0.207 4.536 4.320 0.015 0.000 0.241 347 K C -0.043 176.601 176.600 0.073 0.000 1.193 347 K CA -0.387 55.918 56.287 0.030 0.000 1.142 347 K CB -0.067 32.450 32.500 0.029 0.000 1.731 347 K HN 0.082 nan 8.250 nan 0.000 0.344 348 N N 2.035 120.772 118.700 0.061 0.000 2.458 348 N HA -0.021 4.728 4.740 0.015 0.000 0.258 348 N C 1.038 176.645 175.510 0.163 0.000 1.219 348 N CA 0.219 53.340 53.050 0.118 0.000 0.902 348 N CB 0.880 39.391 38.487 0.040 0.000 1.076 348 N HN 0.309 nan 8.380 nan 0.000 0.455 349 L N 0.887 122.242 121.223 0.220 0.000 2.168 349 L HA 0.132 4.481 4.340 0.015 0.000 0.203 349 L C 1.015 178.165 176.870 0.465 0.000 1.078 349 L CA 0.850 55.903 54.840 0.355 0.000 0.780 349 L CB 0.055 42.305 42.059 0.318 0.000 0.939 349 L HN 0.494 nan 8.230 nan 0.000 0.451 350 K N -0.383 120.204 120.400 0.310 0.000 2.546 350 K HA 0.372 4.701 4.320 0.015 0.000 0.264 350 K C -1.237 175.414 176.600 0.085 0.000 0.937 350 K CA -0.438 56.011 56.287 0.270 0.000 0.833 350 K CB 2.226 34.829 32.500 0.172 0.000 1.378 350 K HN -0.006 nan 8.250 nan 0.000 0.432 351 T N -1.006 113.510 114.554 -0.063 0.000 2.901 351 T HA 0.902 5.261 4.350 0.015 0.000 0.293 351 T C -0.192 174.111 174.700 -0.662 0.000 1.084 351 T CA -0.650 61.234 62.100 -0.360 0.000 1.008 351 T CB 1.983 70.689 68.868 -0.271 0.000 1.170 351 T HN 0.732 nan 8.240 nan 0.000 0.509 352 G N 0.066 108.118 108.800 -1.247 0.000 2.576 352 G HA2 0.575 4.544 3.960 0.015 0.000 0.290 352 G HA3 0.575 4.544 3.960 0.015 0.000 0.290 352 G C -2.104 172.331 174.900 -0.774 0.000 1.442 352 G CA -0.993 43.451 45.100 -1.093 0.000 0.792 352 G HN 0.812 nan 8.290 nan 0.000 0.491 353 K N -0.156 120.014 120.400 -0.382 0.000 2.378 353 K HA 0.684 5.013 4.320 0.015 0.000 0.252 353 K C -1.701 174.857 176.600 -0.070 0.000 0.931 353 K CA -0.777 55.417 56.287 -0.155 0.000 0.794 353 K CB 1.630 34.088 32.500 -0.070 0.000 1.181 353 K HN 0.407 nan 8.250 nan 0.000 0.425 354 Y N 0.641 121.084 120.300 0.238 0.000 2.446 354 Y HA 0.624 5.181 4.550 0.013 0.000 0.345 354 Y C -0.435 175.591 175.900 0.210 0.000 0.984 354 Y CA -1.194 57.034 58.100 0.214 0.000 1.058 354 Y CB 2.582 41.166 38.460 0.207 0.000 1.220 354 Y HN 0.654 nan 8.280 nan 0.000 0.455 355 A N 3.663 126.686 122.820 0.339 0.000 2.969 355 A HA 0.559 4.888 4.320 0.015 0.000 0.303 355 A C -0.910 176.767 177.584 0.155 0.000 1.198 355 A CA -0.582 51.589 52.037 0.224 0.000 0.819 355 A CB 0.451 19.541 19.000 0.149 0.000 1.385 355 A HN 0.698 nan 8.150 nan 0.000 0.479 356 R N 2.214 122.792 120.500 0.129 0.000 2.500 356 R HA 0.473 4.822 4.340 0.015 0.000 0.299 356 R C -0.830 175.494 176.300 0.041 0.000 1.038 356 R CA -0.847 55.290 56.100 0.061 0.000 0.903 356 R CB 1.029 31.337 30.300 0.014 0.000 1.177 356 R HN 0.590 nan 8.270 nan 0.000 0.455 357 M N 4.509 124.132 119.600 0.038 0.000 2.455 357 M HA 0.181 4.670 4.480 0.015 0.000 0.331 357 M C -0.105 176.200 176.300 0.008 0.000 1.481 357 M CA 0.247 55.562 55.300 0.025 0.000 1.362 357 M CB 0.163 32.772 32.600 0.016 0.000 1.564 357 M HN 0.336 nan 8.290 nan 0.000 0.458 358 R N 4.135 124.636 120.500 0.002 0.000 4.874 358 R HA 0.267 4.616 4.340 0.015 0.000 0.173 358 R C 0.541 176.850 176.300 0.015 0.000 2.034 358 R CA 0.938 57.039 56.100 0.001 0.000 1.630 358 R CB -1.518 28.776 30.300 -0.011 0.000 1.372 358 R HN 1.078 nan 8.270 nan 0.000 0.843 359 G N -0.669 108.132 108.800 0.001 0.000 2.246 359 G HA2 -0.125 3.844 3.960 0.015 0.000 0.196 359 G HA3 -0.125 3.844 3.960 0.015 0.000 0.196 359 G C -0.138 174.720 174.900 -0.070 0.000 1.180 359 G CA -0.004 45.088 45.100 -0.014 0.000 1.291 359 G HN 0.358 nan 8.290 nan 0.000 0.508 360 A N -1.701 121.026 122.820 -0.156 0.000 2.010 360 A HA 0.549 4.878 4.320 0.015 0.000 0.193 360 A C 0.319 177.677 177.584 -0.377 0.000 1.659 360 A CA 0.853 52.692 52.037 -0.330 0.000 1.175 360 A CB 0.376 19.049 19.000 -0.545 0.000 1.301 360 A HN 1.005 nan 8.150 nan 0.000 0.448 361 H N 1.107 120.210 119.070 0.056 0.000 2.727 361 H HA 0.604 5.168 4.556 0.014 0.000 0.330 361 H C -0.587 174.778 175.328 0.063 0.000 0.986 361 H CA 0.485 56.564 56.048 0.051 0.000 1.251 361 H CB 1.234 31.029 29.762 0.054 0.000 1.493 361 H HN 0.398 nan 8.280 nan 0.000 0.515 362 T N 0.819 115.458 114.554 0.141 0.000 2.618 362 T HA 0.502 4.861 4.350 0.015 0.000 0.293 362 T C -0.266 174.445 174.700 0.018 0.000 1.093 362 T CA -1.089 61.054 62.100 0.072 0.000 1.061 362 T CB 1.913 70.802 68.868 0.035 0.000 1.498 362 T HN 0.612 nan 8.240 nan 0.000 0.494 363 N N -1.421 117.244 118.700 -0.058 0.000 2.934 363 N HA 0.398 5.147 4.740 0.015 0.000 0.253 363 N C -0.493 174.976 175.510 -0.068 0.000 1.466 363 N CA -0.814 52.184 53.050 -0.087 0.000 0.858 363 N CB 0.123 38.496 38.487 -0.190 0.000 1.459 363 N HN 0.399 nan 8.380 nan 0.000 0.532 364 D N -0.408 120.003 120.400 0.017 0.000 2.178 364 D HA -0.052 4.597 4.640 0.015 0.000 0.202 364 D C 1.614 177.878 176.300 -0.059 0.000 0.974 364 D CA 0.948 55.055 54.000 0.177 0.000 0.841 364 D CB -0.060 40.915 40.800 0.292 0.000 0.953 364 D HN 0.337 nan 8.370 nan 0.000 0.478 365 V N 1.127 120.856 119.914 -0.309 0.000 2.270 365 V HA -0.236 3.893 4.120 0.015 0.000 0.245 365 V C 2.318 178.113 176.094 -0.499 0.000 1.043 365 V CA 1.560 63.560 62.300 -0.501 0.000 1.014 365 V CB -0.407 30.831 31.823 -0.976 0.000 0.645 365 V HN 0.128 nan 8.190 nan 0.000 0.447 366 K N -0.265 119.801 120.400 -0.555 0.000 2.063 366 K HA -0.212 4.117 4.320 0.015 0.000 0.208 366 K C 2.327 178.759 176.600 -0.280 0.000 1.048 366 K CA 1.541 57.646 56.287 -0.304 0.000 0.928 366 K CB -0.242 32.134 32.500 -0.207 0.000 0.713 366 K HN 0.492 nan 8.250 nan 0.000 0.442 367 Q N 0.600 120.238 119.800 -0.270 0.000 2.079 367 Q HA -0.114 4.235 4.340 0.015 0.000 0.200 367 Q C 2.242 177.753 176.000 -0.815 0.000 0.974 367 Q CA 0.927 56.520 55.803 -0.349 0.000 0.840 367 Q CB -0.115 28.624 28.738 0.002 0.000 0.898 367 Q HN 0.384 nan 8.270 nan 0.000 0.430 368 L N 0.457 121.156 121.223 -0.874 0.000 2.042 368 L HA -0.205 4.144 4.340 0.015 0.000 0.210 368 L C 2.215 178.606 176.870 -0.799 0.000 1.076 368 L CA 1.395 55.592 54.840 -1.071 0.000 0.749 368 L CB -0.447 41.205 42.059 -0.679 0.000 0.893 368 L HN 0.275 nan 8.230 nan 0.000 0.432 369 T N -0.328 113.875 114.554 -0.585 0.000 2.684 369 T HA -0.232 4.127 4.350 0.015 0.000 0.267 369 T C 1.616 176.043 174.700 -0.454 0.000 1.036 369 T CA 1.806 63.616 62.100 -0.483 0.000 1.148 369 T CB -0.117 68.633 68.868 -0.196 0.000 0.863 369 T HN 0.432 nan 8.240 nan 0.000 0.436 370 E N 0.907 120.862 120.200 -0.408 0.000 2.077 370 E HA -0.040 4.319 4.350 0.015 0.000 0.193 370 E C 2.503 178.811 176.600 -0.488 0.000 0.989 370 E CA 0.960 57.135 56.400 -0.374 0.000 0.800 370 E CB -0.236 29.278 29.700 -0.311 0.000 0.746 370 E HN 0.461 nan 8.360 nan 0.000 0.452 371 A N 0.879 123.340 122.820 -0.599 0.000 1.908 371 A HA -0.176 4.153 4.320 0.015 0.000 0.218 371 A C 2.507 179.820 177.584 -0.453 0.000 1.181 371 A CA 1.339 53.039 52.037 -0.561 0.000 0.627 371 A CB -0.764 17.910 19.000 -0.543 0.000 0.818 371 A HN 0.140 nan 8.150 nan 0.000 0.445 372 V N 0.436 120.009 119.914 -0.567 0.000 2.343 372 V HA -0.271 3.858 4.120 0.015 0.000 0.247 372 V C 2.805 178.630 176.094 -0.449 0.000 1.051 372 V CA 2.203 64.083 62.300 -0.700 0.000 1.036 372 V CB -0.668 30.513 31.823 -1.070 0.000 0.654 372 V HN 0.761 nan 8.190 nan 0.000 0.451 373 Q N 0.415 119.985 119.800 -0.383 0.000 2.119 373 Q HA -0.231 4.118 4.340 0.015 0.000 0.201 373 Q C 2.246 178.133 176.000 -0.187 0.000 0.972 373 Q CA 1.796 57.458 55.803 -0.236 0.000 0.847 373 Q CB -0.083 28.534 28.738 -0.202 0.000 0.903 373 Q HN 0.599 nan 8.270 nan 0.000 0.433 374 K N 0.037 120.269 120.400 -0.280 0.000 2.031 374 K HA -0.023 4.306 4.320 0.015 0.000 0.205 374 K C 2.312 178.867 176.600 -0.076 0.000 1.049 374 K CA 1.148 57.291 56.287 -0.239 0.000 0.939 374 K CB -0.070 32.085 32.500 -0.575 0.000 0.717 374 K HN 0.205 nan 8.250 nan 0.000 0.438 375 I N 0.815 121.343 120.570 -0.070 0.000 2.208 375 I HA -0.304 3.875 4.170 0.015 0.000 0.245 375 I C 2.182 178.336 176.117 0.061 0.000 1.097 375 I CA 1.279 62.554 61.300 -0.041 0.000 1.363 375 I CB -0.368 37.596 38.000 -0.059 0.000 1.051 375 I HN 0.205 nan 8.210 nan 0.000 0.413 376 T N -0.001 114.616 114.554 0.104 0.000 2.708 376 T HA -0.179 4.180 4.350 0.015 0.000 0.266 376 T C 1.899 176.635 174.700 0.061 0.000 1.037 376 T CA 2.130 64.302 62.100 0.119 0.000 1.146 376 T CB -0.339 68.585 68.868 0.094 0.000 0.865 376 T HN 0.387 nan 8.240 nan 0.000 0.435 377 T N 1.849 116.416 114.554 0.022 0.000 2.720 377 T HA -0.098 4.262 4.350 0.015 0.000 0.268 377 T C 1.910 176.616 174.700 0.011 0.000 1.037 377 T CA 1.223 63.331 62.100 0.013 0.000 1.144 377 T CB -0.249 68.615 68.868 -0.007 0.000 0.864 377 T HN 0.508 nan 8.240 nan 0.000 0.444 378 E N 0.814 121.023 120.200 0.016 0.000 2.017 378 E HA -0.100 4.259 4.350 0.015 0.000 0.193 378 E C 2.670 179.245 176.600 -0.041 0.000 0.997 378 E CA 1.272 57.663 56.400 -0.015 0.000 0.804 378 E CB -0.137 29.571 29.700 0.014 0.000 0.757 378 E HN 0.308 nan 8.360 nan 0.000 0.448 379 S N 0.829 116.580 115.700 0.086 0.000 2.372 379 S HA -0.215 4.264 4.470 0.015 0.000 0.227 379 S C 2.011 176.696 174.600 0.141 0.000 1.044 379 S CA 1.105 59.463 58.200 0.262 0.000 1.050 379 S CB -0.297 63.038 63.200 0.225 0.000 0.901 379 S HN 0.221 nan 8.310 nan 0.000 0.447 380 I N 0.902 121.512 120.570 0.068 0.000 2.226 380 I HA -0.171 4.008 4.170 0.015 0.000 0.245 380 I C 2.166 178.276 176.117 -0.012 0.000 1.100 380 I CA 0.891 62.217 61.300 0.044 0.000 1.374 380 I CB -0.433 37.592 38.000 0.041 0.000 1.057 380 I HN 0.165 nan 8.210 nan 0.000 0.413 381 V N 1.276 121.157 119.914 -0.055 0.000 2.237 381 V HA -0.306 3.823 4.120 0.015 0.000 0.245 381 V C 2.277 178.248 176.094 -0.204 0.000 1.046 381 V CA 2.081 64.323 62.300 -0.097 0.000 1.007 381 V CB -0.492 31.275 31.823 -0.094 0.000 0.638 381 V HN 0.306 nan 8.190 nan 0.000 0.445 382 I N -1.416 118.916 120.570 -0.396 0.000 2.179 382 I HA -0.244 3.935 4.170 0.015 0.000 0.242 382 I C 2.208 177.831 176.117 -0.823 0.000 1.088 382 I CA 1.927 62.758 61.300 -0.781 0.000 1.357 382 I CB -0.322 36.755 38.000 -1.538 0.000 1.051 382 I HN 0.430 nan 8.210 nan 0.000 0.409 383 W N -0.115 121.031 121.300 -0.257 0.000 2.998 383 W HA 0.350 5.019 4.660 0.015 0.000 0.336 383 W C 1.527 177.946 176.519 -0.167 0.000 1.112 383 W CA 0.686 57.819 57.345 -0.353 0.000 1.682 383 W CB -0.160 28.950 29.460 -0.582 0.000 1.065 383 W HN 0.363 nan 8.180 nan 0.000 0.570 384 G N 2.307 111.154 108.800 0.077 0.000 2.162 384 G HA2 -0.304 3.665 3.960 0.015 0.000 0.260 384 G HA3 -0.304 3.665 3.960 0.015 0.000 0.260 384 G C 0.161 175.116 174.900 0.091 0.000 0.976 384 G CA 0.944 46.088 45.100 0.074 0.000 0.655 384 G HN 0.360 nan 8.290 nan 0.000 0.533 385 K N -1.396 119.069 120.400 0.109 0.000 2.575 385 K HA 0.645 4.974 4.320 0.015 0.000 0.279 385 K C -0.925 175.704 176.600 0.049 0.000 0.969 385 K CA -0.781 55.551 56.287 0.074 0.000 0.868 385 K CB 0.813 33.350 32.500 0.062 0.000 1.457 385 K HN 0.014 nan 8.250 nan 0.000 0.426 386 T N 3.648 118.217 114.554 0.025 0.000 2.780 386 T HA 0.317 4.676 4.350 0.015 0.000 0.294 386 T C -2.190 172.427 174.700 -0.138 0.000 0.949 386 T CA -0.982 61.111 62.100 -0.011 0.000 1.074 386 T CB 0.800 69.705 68.868 0.062 0.000 0.910 386 T HN 0.443 nan 8.240 nan 0.000 0.501 387 P HA 0.301 nan 4.420 nan 0.000 0.274 387 P C -0.689 176.279 177.300 -0.554 0.000 1.246 387 P CA -0.715 62.092 63.100 -0.489 0.000 0.795 387 P CB 0.912 32.211 31.700 -0.669 0.000 1.006 388 K N 1.098 121.254 120.400 -0.407 0.000 2.276 388 K HA 0.339 4.668 4.320 0.015 0.000 0.283 388 K C -0.218 176.165 176.600 -0.361 0.000 1.044 388 K CA -0.063 56.071 56.287 -0.255 0.000 0.944 388 K CB 0.013 32.434 32.500 -0.132 0.000 1.012 388 K HN 0.291 nan 8.250 nan 0.000 0.472 389 F N 1.876 121.794 119.950 -0.053 0.000 2.379 389 F HA 0.288 4.823 4.527 0.013 0.000 0.332 389 F C 0.666 176.486 175.800 0.033 0.000 1.096 389 F CA -0.416 57.557 58.000 -0.044 0.000 1.105 389 F CB 1.109 40.064 39.000 -0.074 0.000 1.189 389 F HN 0.139 nan 8.300 nan 0.000 0.515 390 K N 4.569 125.084 120.400 0.191 0.000 2.464 390 K HA 0.511 4.840 4.320 0.015 0.000 0.252 390 K C -1.301 175.385 176.600 0.143 0.000 1.000 390 K CA -0.310 56.065 56.287 0.145 0.000 0.951 390 K CB 1.154 33.695 32.500 0.069 0.000 1.183 390 K HN 0.501 nan 8.250 nan 0.000 0.445 391 L N 3.939 125.271 121.223 0.182 0.000 2.342 391 L HA 0.471 4.820 4.340 0.015 0.000 0.271 391 L C -1.923 174.996 176.870 0.081 0.000 1.008 391 L CA -2.190 52.692 54.840 0.070 0.000 0.818 391 L CB 1.968 43.939 42.059 -0.146 0.000 1.296 391 L HN 0.362 nan 8.230 nan 0.000 0.427 392 P HA 0.189 nan 4.420 nan 0.000 0.226 392 P C -0.559 176.920 177.300 0.299 0.000 1.758 392 P CA 0.412 63.557 63.100 0.076 0.000 0.896 392 P CB 0.276 32.020 31.700 0.073 0.000 1.784 393 I N -0.506 120.338 120.570 0.458 0.000 2.692 393 I HA 0.230 4.409 4.170 0.015 0.000 0.293 393 I C -0.634 175.806 176.117 0.538 0.000 1.200 393 I CA -0.960 60.565 61.300 0.376 0.000 1.036 393 I CB 2.803 40.849 38.000 0.076 0.000 1.258 393 I HN -0.148 nan 8.210 nan 0.000 0.421 394 Q N 5.940 125.824 119.800 0.141 0.000 2.373 394 Q HA 0.192 4.542 4.340 0.015 0.000 0.255 394 Q C 0.516 176.693 176.000 0.296 0.000 0.980 394 Q CA -0.627 55.094 55.803 -0.136 0.000 0.882 394 Q CB 1.213 29.718 28.738 -0.388 0.000 1.249 394 Q HN 0.502 nan 8.270 nan 0.000 0.438 395 K N 1.780 122.362 120.400 0.304 0.000 2.074 395 K HA -0.228 4.101 4.320 0.015 0.000 0.209 395 K C 1.532 178.350 176.600 0.364 0.000 1.048 395 K CA 1.501 58.051 56.287 0.438 0.000 0.926 395 K CB -0.005 32.577 32.500 0.136 0.000 0.713 395 K HN 0.669 nan 8.250 nan 0.000 0.444 396 E N 0.036 120.335 120.200 0.166 0.000 2.204 396 E HA -0.098 4.261 4.350 0.015 0.000 0.194 396 E C 1.446 178.115 176.600 0.114 0.000 0.989 396 E CA 0.947 57.410 56.400 0.105 0.000 0.824 396 E CB 0.237 29.952 29.700 0.026 0.000 0.756 396 E HN 0.248 nan 8.360 nan 0.000 0.477 397 T N 0.352 114.998 114.554 0.154 0.000 2.809 397 T HA -0.132 4.227 4.350 0.015 0.000 0.260 397 T C 1.231 176.085 174.700 0.255 0.000 1.039 397 T CA 0.822 63.011 62.100 0.148 0.000 1.141 397 T CB -0.338 68.601 68.868 0.119 0.000 0.869 397 T HN 0.452 nan 8.240 nan 0.000 0.437 398 W N 2.156 123.580 121.300 0.206 0.000 2.388 398 W HA -0.129 4.537 4.660 0.011 0.000 0.294 398 W C 1.998 178.784 176.519 0.444 0.000 1.212 398 W CA 1.434 58.967 57.345 0.313 0.000 1.271 398 W CB -0.072 29.571 29.460 0.304 0.000 1.126 398 W HN 0.296 nan 8.180 nan 0.000 0.535 399 E N 0.357 120.650 120.200 0.155 0.000 2.031 399 E HA -0.188 4.171 4.350 0.015 0.000 0.193 399 E C 2.150 178.510 176.600 -0.400 0.000 0.994 399 E CA 2.947 59.256 56.400 -0.152 0.000 0.800 399 E CB -0.662 29.048 29.700 0.017 0.000 0.752 399 E HN -0.032 nan 8.360 nan 0.000 0.447 400 T N 0.855 115.313 114.554 -0.161 0.000 2.737 400 T HA -0.193 4.166 4.350 0.015 0.000 0.269 400 T C 1.245 175.840 174.700 -0.174 0.000 1.040 400 T CA 1.340 63.346 62.100 -0.155 0.000 1.142 400 T CB -0.460 68.385 68.868 -0.037 0.000 0.861 400 T HN 0.417 nan 8.240 nan 0.000 0.456 401 W N 1.570 122.688 121.300 -0.303 0.000 2.381 401 W HA -0.108 4.565 4.660 0.021 0.000 0.323 401 W C 2.373 178.685 176.519 -0.346 0.000 1.194 401 W CA 1.174 58.339 57.345 -0.299 0.000 1.296 401 W CB -0.633 28.674 29.460 -0.255 0.000 1.175 401 W HN 0.462 nan 8.180 nan 0.000 0.465 402 W N 1.752 122.490 121.300 -0.937 0.000 2.392 402 W HA -0.122 4.545 4.660 0.012 0.000 0.279 402 W C 1.502 177.708 176.519 -0.520 0.000 1.225 402 W CA 1.581 58.390 57.345 -0.893 0.000 1.233 402 W CB -1.544 27.345 29.460 -0.952 0.000 1.122 402 W HN -0.169 nan 8.180 nan 0.000 0.561 403 T N 1.612 115.512 114.554 -1.090 0.000 2.867 403 T HA -0.178 4.181 4.350 0.015 0.000 0.268 403 T C 1.108 175.513 174.700 -0.491 0.000 1.057 403 T CA 2.035 63.543 62.100 -0.986 0.000 1.136 403 T CB -0.171 68.110 68.868 -0.978 0.000 0.874 403 T HN 0.287 nan 8.240 nan 0.000 0.466 404 E N -0.888 119.055 120.200 -0.428 0.000 2.498 404 E HA 0.141 4.501 4.350 0.015 0.000 0.203 404 E C -0.497 175.950 176.600 -0.255 0.000 1.013 404 E CA -0.359 55.874 56.400 -0.278 0.000 0.927 404 E CB 0.388 29.965 29.700 -0.206 0.000 1.012 404 E HN 0.380 nan 8.360 nan 0.000 0.482 405 Y N 1.439 121.374 120.300 -0.608 0.000 2.346 405 Y HA -0.061 4.500 4.550 0.018 0.000 0.330 405 Y C 0.909 176.583 175.900 -0.377 0.000 1.178 405 Y CA -1.217 56.469 58.100 -0.691 0.000 1.331 405 Y CB 0.433 38.165 38.460 -1.213 0.000 1.253 405 Y HN 0.162 nan 8.280 nan 0.000 0.529 406 W N 4.179 125.084 121.300 -0.658 0.000 2.825 406 W HA 0.046 4.715 4.660 0.016 0.000 0.243 406 W C -0.680 175.561 176.519 -0.464 0.000 1.293 406 W CA 0.073 57.129 57.345 -0.482 0.000 1.403 406 W CB -0.153 29.060 29.460 -0.411 0.000 1.134 406 W HN 0.549 nan 8.180 nan 0.000 0.666 407 Q N 1.218 120.134 119.800 -1.474 0.000 2.312 407 Q HA 0.534 4.883 4.340 0.015 0.000 0.263 407 Q C -0.307 175.460 176.000 -0.389 0.000 0.995 407 Q CA -0.552 54.584 55.803 -1.110 0.000 0.853 407 Q CB 2.159 29.902 28.738 -1.659 0.000 1.300 407 Q HN 0.047 nan 8.270 nan 0.000 0.448 408 A N 2.584 125.291 122.820 -0.189 0.000 2.524 408 A HA 0.307 4.636 4.320 0.015 0.000 0.250 408 A C -0.169 177.426 177.584 0.019 0.000 1.078 408 A CA 0.561 52.574 52.037 -0.041 0.000 0.761 408 A CB 0.320 19.304 19.000 -0.027 0.000 1.012 408 A HN 0.577 nan 8.150 nan 0.000 0.500 409 T N 2.605 117.226 114.554 0.112 0.000 2.952 409 T HA 0.536 4.896 4.350 0.015 0.000 0.305 409 T C -1.677 173.217 174.700 0.324 0.000 1.064 409 T CA -0.261 61.974 62.100 0.226 0.000 1.008 409 T CB 0.608 69.667 68.868 0.319 0.000 1.078 409 T HN 0.922 nan 8.240 nan 0.000 0.459 410 W N 5.227 126.579 121.300 0.086 0.000 3.217 410 W HA 0.758 5.429 4.660 0.018 0.000 0.323 410 W C -2.338 174.122 176.519 -0.098 0.000 1.216 410 W CA -1.032 56.324 57.345 0.019 0.000 1.194 410 W CB 1.222 30.622 29.460 -0.099 0.000 1.397 410 W HN 0.644 nan 8.180 nan 0.000 0.537 411 I N 7.061 127.065 120.570 -0.944 0.000 2.447 411 I HA 0.304 4.483 4.170 0.015 0.000 0.287 411 I C -1.671 173.574 176.117 -1.453 0.000 1.023 411 I CA -2.165 58.413 61.300 -1.204 0.000 1.083 411 I CB 1.878 39.002 38.000 -1.460 0.000 1.245 411 I HN 0.117 nan 8.210 nan 0.000 0.434 412 P HA -0.087 nan 4.420 nan 0.000 0.272 412 P C -0.181 176.997 177.300 -0.202 0.000 1.243 412 P CA -0.166 62.422 63.100 -0.854 0.000 0.803 412 P CB 0.521 32.055 31.700 -0.277 0.000 0.974 413 E N 0.922 121.104 120.200 -0.031 0.000 2.820 413 E HA -0.060 4.299 4.350 0.015 0.000 0.251 413 E C -0.529 176.165 176.600 0.156 0.000 0.944 413 E CA 0.334 56.751 56.400 0.028 0.000 0.955 413 E CB 0.029 29.741 29.700 0.020 0.000 0.904 413 E HN 0.348 nan 8.360 nan 0.000 0.513 414 W N 3.297 124.562 121.300 -0.060 0.000 3.025 414 W HA 0.502 5.168 4.660 0.010 0.000 0.343 414 W C -1.446 175.072 176.519 -0.002 0.000 1.246 414 W CA -0.973 56.361 57.345 -0.018 0.000 1.178 414 W CB 0.340 29.739 29.460 -0.101 0.000 1.463 414 W HN 0.558 nan 8.180 nan 0.000 0.578 415 E N 0.871 121.187 120.200 0.194 0.000 2.366 415 E HA 0.458 4.817 4.350 0.015 0.000 0.278 415 E C -1.917 174.892 176.600 0.349 0.000 0.923 415 E CA -0.853 55.573 56.400 0.043 0.000 0.761 415 E CB 2.794 32.492 29.700 -0.002 0.000 1.231 415 E HN 0.219 nan 8.360 nan 0.000 0.443 416 F N 2.763 122.826 119.950 0.188 0.000 2.572 416 F HA 0.260 4.784 4.527 -0.005 0.000 0.370 416 F C -0.646 175.248 175.800 0.157 0.000 1.103 416 F CA -0.028 58.127 58.000 0.259 0.000 1.286 416 F CB 1.170 40.292 39.000 0.202 0.000 1.105 416 F HN 0.310 nan 8.300 nan 0.000 0.583 417 V N 7.354 126.872 119.914 -0.660 0.000 2.487 417 V HA 0.321 4.450 4.120 0.015 0.000 0.298 417 V C -0.491 174.992 176.094 -1.020 0.000 1.028 417 V CA -0.810 61.163 62.300 -0.545 0.000 0.860 417 V CB 1.459 33.158 31.823 -0.206 0.000 0.991 417 V HN 0.852 nan 8.190 nan 0.000 0.427 418 N N 4.291 122.551 118.700 -0.732 0.000 3.245 418 N HA 0.250 4.999 4.740 0.015 0.000 0.296 418 N C -0.564 174.839 175.510 -0.179 0.000 1.254 418 N CA -0.132 52.634 53.050 -0.473 0.000 1.190 418 N CB 0.144 38.598 38.487 -0.055 0.000 1.460 418 N HN 0.747 nan 8.380 nan 0.000 0.538 419 T N 2.233 116.681 114.554 -0.175 0.000 2.842 419 T HA 0.314 4.673 4.350 0.015 0.000 0.308 419 T C -2.490 172.195 174.700 -0.025 0.000 1.041 419 T CA -1.195 60.864 62.100 -0.069 0.000 0.964 419 T CB 1.672 70.504 68.868 -0.061 0.000 0.972 419 T HN 0.202 nan 8.240 nan 0.000 0.460 420 P HA 0.218 nan 4.420 nan 0.000 0.269 420 P C -2.267 175.031 177.300 -0.003 0.000 1.209 420 P CA -1.062 62.047 63.100 0.015 0.000 0.776 420 P CB -0.040 31.671 31.700 0.019 0.000 0.876 421 P HA 0.198 nan 4.420 nan 0.000 0.286 421 P C -0.801 176.522 177.300 0.039 0.000 1.269 421 P CA 0.019 63.127 63.100 0.014 0.000 0.787 421 P CB 0.732 32.432 31.700 0.001 0.000 0.920 422 L N 3.039 124.306 121.223 0.074 0.000 2.395 422 L HA 0.317 4.666 4.340 0.015 0.000 0.269 422 L C 1.005 177.946 176.870 0.120 0.000 1.133 422 L CA -1.088 53.832 54.840 0.134 0.000 0.812 422 L CB 1.223 43.397 42.059 0.193 0.000 1.125 422 L HN 0.250 nan 8.230 nan 0.000 0.452 423 V N 2.040 122.050 119.914 0.161 0.000 2.406 423 V HA 0.471 4.600 4.120 0.015 0.000 0.272 423 V C -0.177 175.969 176.094 0.086 0.000 1.043 423 V CA -0.303 62.091 62.300 0.157 0.000 0.915 423 V CB 0.942 32.905 31.823 0.233 0.000 0.988 423 V HN 0.936 nan 8.190 nan 0.000 0.466 424 K N 5.271 125.689 120.400 0.029 0.000 2.197 424 K HA 0.761 5.090 4.320 0.015 0.000 0.247 424 K C -1.387 175.182 176.600 -0.051 0.000 1.077 424 K CA -1.191 55.060 56.287 -0.061 0.000 0.882 424 K CB 1.914 34.301 32.500 -0.188 0.000 1.396 424 K HN 0.572 nan 8.250 nan 0.000 0.482 425 L N 1.681 122.851 121.223 -0.088 0.000 2.287 425 L HA 0.315 4.664 4.340 0.015 0.000 0.287 425 L C -0.293 176.551 176.870 -0.043 0.000 1.022 425 L CA -0.701 54.120 54.840 -0.032 0.000 0.814 425 L CB 0.786 42.820 42.059 -0.043 0.000 1.217 425 L HN 0.695 nan 8.230 nan 0.000 0.420 426 W N 3.265 124.536 121.300 -0.047 0.000 2.825 426 W HA 0.010 4.685 4.660 0.025 0.000 0.243 426 W C -0.053 176.604 176.519 0.231 0.000 1.293 426 W CA -0.091 57.312 57.345 0.097 0.000 1.403 426 W CB -0.376 29.191 29.460 0.178 0.000 1.134 426 W HN 0.459 nan 8.180 nan 0.000 0.666 427 Y N -2.826 117.593 120.300 0.197 0.000 2.583 427 Y HA 0.445 5.002 4.550 0.012 0.000 0.330 427 Y C -1.195 174.771 175.900 0.110 0.000 1.185 427 Y CA -2.120 56.058 58.100 0.131 0.000 1.107 427 Y CB 0.275 38.815 38.460 0.132 0.000 1.344 427 Y HN -0.162 nan 8.280 nan 0.000 0.463 428 Q N 3.460 123.377 119.800 0.194 0.000 2.339 428 Q HA 0.557 4.906 4.340 0.015 0.000 0.268 428 Q C -1.263 174.847 176.000 0.183 0.000 1.027 428 Q CA -0.811 55.060 55.803 0.114 0.000 0.759 428 Q CB 1.647 30.424 28.738 0.066 0.000 1.244 428 Q HN 0.835 nan 8.270 nan 0.000 0.464 429 L N 3.103 124.445 121.223 0.198 0.000 2.490 429 L HA 0.056 4.405 4.340 0.015 0.000 0.274 429 L C 0.618 177.583 176.870 0.158 0.000 1.201 429 L CA -0.016 54.934 54.840 0.183 0.000 0.869 429 L CB 0.327 42.479 42.059 0.155 0.000 1.123 429 L HN 0.472 nan 8.230 nan 0.000 0.484 430 E N 2.737 123.053 120.200 0.193 0.000 2.414 430 E HA -0.068 4.291 4.350 0.015 0.000 0.263 430 E C 0.435 177.202 176.600 0.278 0.000 1.000 430 E CA 0.157 56.683 56.400 0.210 0.000 0.914 430 E CB 0.869 30.706 29.700 0.228 0.000 0.948 430 E HN 0.323 nan 8.360 nan 0.000 0.444 431 K N 1.304 121.798 120.400 0.158 0.000 2.365 431 K HA 0.035 4.364 4.320 0.015 0.000 0.197 431 K C 0.144 176.816 176.600 0.121 0.000 1.042 431 K CA 0.698 57.074 56.287 0.148 0.000 0.987 431 K CB 0.436 32.975 32.500 0.064 0.000 0.779 431 K HN 0.301 nan 8.250 nan 0.000 0.484 432 E N -0.179 119.986 120.200 -0.059 0.000 2.356 432 E HA 0.248 4.607 4.350 0.015 0.000 0.275 432 E C -2.767 173.322 176.600 -0.852 0.000 0.904 432 E CA -2.434 53.738 56.400 -0.380 0.000 0.757 432 E CB 1.787 31.368 29.700 -0.198 0.000 1.232 432 E HN -0.177 nan 8.360 nan 0.000 0.442 433 P HA 0.066 nan 4.420 nan 0.000 0.265 433 P C -0.113 176.969 177.300 -0.363 0.000 1.187 433 P CA 0.294 62.792 63.100 -1.003 0.000 0.766 433 P CB 0.472 31.836 31.700 -0.560 0.000 0.820 434 I N 2.902 123.377 120.570 -0.160 0.000 2.352 434 I HA 0.071 4.250 4.170 0.015 0.000 0.290 434 I C 0.553 176.649 176.117 -0.036 0.000 1.036 434 I CA -0.677 60.587 61.300 -0.061 0.000 1.336 434 I CB 0.979 38.983 38.000 0.006 0.000 1.407 434 I HN 0.057 nan 8.210 nan 0.000 0.497 435 V N 6.879 126.771 119.914 -0.036 0.000 2.521 435 V HA 0.312 4.441 4.120 0.015 0.000 0.286 435 V C 1.203 177.295 176.094 -0.004 0.000 1.034 435 V CA 0.975 63.263 62.300 -0.021 0.000 1.045 435 V CB 0.316 32.125 31.823 -0.024 0.000 0.974 435 V HN 1.141 nan 8.190 nan 0.000 0.480 436 G N 3.955 112.758 108.800 0.005 0.000 2.217 436 G HA2 -0.127 3.842 3.960 0.015 0.000 0.246 436 G HA3 -0.127 3.842 3.960 0.015 0.000 0.246 436 G C 0.392 175.306 174.900 0.023 0.000 0.990 436 G CA 0.135 45.242 45.100 0.012 0.000 0.627 436 G HN 1.438 nan 8.290 nan 0.000 0.522 437 A N 0.265 123.102 122.820 0.029 0.000 2.327 437 A HA 0.699 5.028 4.320 0.015 0.000 0.283 437 A C 0.397 178.020 177.584 0.064 0.000 1.127 437 A CA 0.400 52.467 52.037 0.050 0.000 0.810 437 A CB 0.616 19.648 19.000 0.054 0.000 1.066 437 A HN 0.565 nan 8.150 nan 0.000 0.492 438 E N 0.518 120.773 120.200 0.092 0.000 2.418 438 E HA 0.211 4.570 4.350 0.015 0.000 0.261 438 E C -0.624 176.050 176.600 0.125 0.000 1.070 438 E CA 0.335 56.786 56.400 0.084 0.000 0.931 438 E CB 0.456 30.224 29.700 0.113 0.000 0.954 438 E HN 0.557 nan 8.360 nan 0.000 0.439 439 T N 4.051 118.624 114.554 0.032 0.000 2.770 439 T HA 0.345 4.704 4.350 0.015 0.000 0.283 439 T C -1.049 173.625 174.700 -0.043 0.000 0.988 439 T CA -0.426 61.692 62.100 0.030 0.000 0.957 439 T CB 0.090 68.948 68.868 -0.017 0.000 0.930 439 T HN 0.213 nan 8.240 nan 0.000 0.443 440 F N 2.790 122.641 119.950 -0.166 0.000 2.404 440 F HA 0.411 4.948 4.527 0.017 0.000 0.354 440 F C -0.175 175.539 175.800 -0.143 0.000 1.122 440 F CA -1.311 56.610 58.000 -0.130 0.000 1.080 440 F CB 0.674 39.512 39.000 -0.269 0.000 1.131 440 F HN 0.525 nan 8.300 nan 0.000 0.471 441 Y N 3.458 123.847 120.300 0.149 0.000 2.518 441 Y HA 0.440 4.999 4.550 0.016 0.000 0.344 441 Y C 0.264 176.268 175.900 0.173 0.000 0.982 441 Y CA -0.967 57.200 58.100 0.112 0.000 1.234 441 Y CB 0.764 39.255 38.460 0.051 0.000 1.114 441 Y HN 0.407 nan 8.280 nan 0.000 0.515 442 V N -0.013 120.049 119.914 0.246 0.000 2.837 442 V HA 0.751 4.880 4.120 0.015 0.000 0.310 442 V C -0.752 175.437 176.094 0.157 0.000 1.059 442 V CA -0.507 61.937 62.300 0.241 0.000 1.004 442 V CB 2.066 34.004 31.823 0.191 0.000 1.045 442 V HN 0.671 nan 8.190 nan 0.000 0.465 443 D N 0.875 121.358 120.400 0.139 0.000 2.886 443 D HA 0.710 5.359 4.640 0.015 0.000 0.216 443 D C -0.383 175.961 176.300 0.073 0.000 1.256 443 D CA 0.280 54.330 54.000 0.082 0.000 0.844 443 D CB 2.033 42.862 40.800 0.047 0.000 1.669 443 D HN 1.181 nan 8.370 nan 0.000 0.513 444 G N 0.546 109.383 108.800 0.061 0.000 2.574 444 G HA2 0.898 4.867 3.960 0.015 0.000 0.299 444 G HA3 0.898 4.867 3.960 0.015 0.000 0.299 444 G C -1.489 173.435 174.900 0.041 0.000 1.298 444 G CA -0.473 44.662 45.100 0.058 0.000 0.952 444 G HN 0.732 nan 8.290 nan 0.000 0.477 445 A N -0.925 121.916 122.820 0.036 0.000 2.580 445 A HA 0.892 5.221 4.320 0.015 0.000 0.301 445 A C -0.775 176.825 177.584 0.028 0.000 1.054 445 A CA 0.204 52.259 52.037 0.031 0.000 0.751 445 A CB 0.939 19.955 19.000 0.027 0.000 1.275 445 A HN 2.438 nan 8.150 nan 0.000 0.403 446 A N 1.873 124.707 122.820 0.024 0.000 2.486 446 A HA 0.743 5.072 4.320 0.015 0.000 0.300 446 A C -0.516 177.078 177.584 0.017 0.000 1.048 446 A CA -0.590 51.458 52.037 0.019 0.000 0.696 446 A CB 1.131 20.140 19.000 0.015 0.000 1.278 446 A HN 1.091 nan 8.150 nan 0.000 0.405 447 N N 1.751 120.460 118.700 0.015 0.000 2.452 447 N HA -0.002 4.747 4.740 0.015 0.000 0.266 447 N C 0.558 176.073 175.510 0.008 0.000 1.175 447 N CA -0.280 52.778 53.050 0.013 0.000 0.945 447 N CB 0.637 39.132 38.487 0.012 0.000 1.063 447 N HN 0.606 nan 8.380 nan 0.000 0.472 448 R N 2.730 123.234 120.500 0.006 0.000 2.303 448 R HA -0.102 4.247 4.340 0.015 0.000 0.225 448 R C 0.556 176.856 176.300 0.001 0.000 1.114 448 R CA 1.109 57.209 56.100 0.001 0.000 1.007 448 R CB 0.189 30.489 30.300 -0.001 0.000 0.861 448 R HN 0.737 nan 8.270 nan 0.000 0.471 449 E N -1.855 118.347 120.200 0.003 0.000 2.364 449 E HA -0.010 4.349 4.350 0.015 0.000 0.203 449 E C 1.414 178.017 176.600 0.004 0.000 0.888 449 E CA 0.817 57.218 56.400 0.003 0.000 0.989 449 E CB 0.368 30.070 29.700 0.003 0.000 0.985 449 E HN 0.280 nan 8.360 nan 0.000 0.499 450 T N -0.883 113.674 114.554 0.005 0.000 3.065 450 T HA 0.095 4.454 4.350 0.015 0.000 0.252 450 T C 0.813 175.517 174.700 0.006 0.000 1.099 450 T CA -0.003 62.101 62.100 0.006 0.000 1.063 450 T CB -0.151 68.722 68.868 0.007 0.000 0.948 450 T HN -0.009 nan 8.240 nan 0.000 0.506 451 K N 0.126 120.530 120.400 0.006 0.000 3.088 451 K HA -0.139 4.190 4.320 0.015 0.000 0.273 451 K C -0.863 175.742 176.600 0.009 0.000 1.111 451 K CA 0.113 56.404 56.287 0.006 0.000 0.803 451 K CB -1.845 30.658 32.500 0.005 0.000 1.226 451 K HN 0.329 nan 8.250 nan 0.000 0.485 452 L N 0.476 121.705 121.223 0.010 0.000 2.275 452 L HA 0.568 4.917 4.340 0.015 0.000 0.288 452 L C 0.845 177.724 176.870 0.015 0.000 1.046 452 L CA 0.410 55.257 54.840 0.012 0.000 0.805 452 L CB 1.661 43.727 42.059 0.011 0.000 1.193 452 L HN 0.234 nan 8.230 nan 0.000 0.426 453 G N 2.804 111.614 108.800 0.018 0.000 2.708 453 G HA2 0.715 4.684 3.960 0.015 0.000 0.289 453 G HA3 0.715 4.684 3.960 0.015 0.000 0.289 453 G C -1.512 173.402 174.900 0.022 0.000 1.416 453 G CA -0.628 44.485 45.100 0.021 0.000 0.829 453 G HN 0.360 nan 8.290 nan 0.000 0.480 454 K N -0.906 119.508 120.400 0.024 0.000 2.502 454 K HA 0.737 5.066 4.320 0.015 0.000 0.257 454 K C -1.136 175.484 176.600 0.033 0.000 0.938 454 K CA -0.714 55.586 56.287 0.023 0.000 0.819 454 K CB 2.765 35.272 32.500 0.012 0.000 1.333 454 K HN 0.831 nan 8.250 nan 0.000 0.434 455 A N 1.055 123.898 122.820 0.037 0.000 2.488 455 A HA 0.902 5.231 4.320 0.015 0.000 0.298 455 A C -0.698 176.915 177.584 0.048 0.000 1.044 455 A CA -0.229 51.844 52.037 0.059 0.000 0.693 455 A CB 1.917 20.967 19.000 0.085 0.000 1.272 455 A HN 0.817 nan 8.150 nan 0.000 0.402 456 G N -0.128 108.713 108.800 0.068 0.000 2.435 456 G HA2 0.728 4.697 3.960 0.015 0.000 0.296 456 G HA3 0.728 4.697 3.960 0.015 0.000 0.296 456 G C -1.174 173.806 174.900 0.134 0.000 1.240 456 G CA 0.468 45.575 45.100 0.011 0.000 0.872 456 G HN 2.122 nan 8.290 nan 0.000 0.480 457 Y N -3.246 117.113 120.300 0.099 0.000 2.914 457 Y HA 0.809 5.368 4.550 0.016 0.000 0.327 457 Y C -1.283 174.660 175.900 0.073 0.000 1.440 457 Y CA -1.588 56.589 58.100 0.128 0.000 1.086 457 Y CB 1.128 39.736 38.460 0.247 0.000 1.544 457 Y HN 0.920 nan 8.280 nan 0.000 0.442 458 V N 1.326 121.478 119.914 0.397 0.000 2.775 458 V HA 0.524 4.653 4.120 0.015 0.000 0.295 458 V C -0.533 175.666 176.094 0.174 0.000 1.226 458 V CA -0.140 62.276 62.300 0.193 0.000 0.934 458 V CB 1.523 33.384 31.823 0.064 0.000 1.056 458 V HN 1.187 nan 8.190 nan 0.000 0.436 459 T N 0.104 114.659 114.554 0.001 0.000 2.944 459 T HA 0.313 4.672 4.350 0.015 0.000 0.284 459 T C 1.245 175.923 174.700 -0.037 0.000 1.010 459 T CA -0.139 61.873 62.100 -0.148 0.000 1.025 459 T CB 1.397 69.919 68.868 -0.577 0.000 1.079 459 T HN 0.703 nan 8.240 nan 0.000 0.516 460 N N 1.389 120.095 118.700 0.011 0.000 2.348 460 N HA -0.182 4.567 4.740 0.015 0.000 0.185 460 N C 1.147 176.645 175.510 -0.020 0.000 1.019 460 N CA 0.875 53.941 53.050 0.028 0.000 0.880 460 N CB -0.361 38.164 38.487 0.063 0.000 0.965 460 N HN 0.679 nan 8.380 nan 0.000 0.437 461 R N -0.268 120.198 120.500 -0.057 0.000 2.391 461 R HA 0.193 4.542 4.340 0.015 0.000 0.249 461 R C 0.839 177.113 176.300 -0.042 0.000 0.957 461 R CA 0.389 56.461 56.100 -0.047 0.000 1.093 461 R CB 0.018 30.285 30.300 -0.055 0.000 1.156 461 R HN 0.404 nan 8.270 nan 0.000 0.526 462 G N 1.658 110.433 108.800 -0.042 0.000 2.179 462 G HA2 -0.360 3.609 3.960 0.015 0.000 0.260 462 G HA3 -0.360 3.609 3.960 0.015 0.000 0.260 462 G C 0.211 175.098 174.900 -0.022 0.000 0.977 462 G CA 0.044 45.126 45.100 -0.030 0.000 0.641 462 G HN 0.392 nan 8.290 nan 0.000 0.533 463 R N 1.170 121.655 120.500 -0.025 0.000 2.438 463 R HA 0.471 4.820 4.340 0.015 0.000 0.287 463 R C 0.380 176.727 176.300 0.079 0.000 1.077 463 R CA 0.478 56.599 56.100 0.036 0.000 1.034 463 R CB 0.184 30.515 30.300 0.050 0.000 0.993 463 R HN 0.641 nan 8.270 nan 0.000 0.459 464 Q N 2.951 122.748 119.800 -0.006 0.000 2.418 464 Q HA 0.464 4.813 4.340 0.015 0.000 0.282 464 Q C -1.741 174.034 176.000 -0.375 0.000 1.044 464 Q CA -1.201 54.482 55.803 -0.199 0.000 0.813 464 Q CB 2.580 31.247 28.738 -0.119 0.000 1.428 464 Q HN 0.493 nan 8.270 nan 0.000 0.402 465 K N 1.142 121.145 120.400 -0.662 0.000 2.557 465 K HA 0.559 4.888 4.320 0.015 0.000 0.257 465 K C -2.125 174.268 176.600 -0.346 0.000 0.933 465 K CA -0.626 55.375 56.287 -0.477 0.000 0.820 465 K CB 2.611 34.806 32.500 -0.508 0.000 1.330 465 K HN 0.525 nan 8.250 nan 0.000 0.432 466 V N 3.884 123.693 119.914 -0.174 0.000 2.569 466 V HA 0.421 4.550 4.120 0.015 0.000 0.301 466 V C -0.892 175.170 176.094 -0.054 0.000 1.044 466 V CA -0.810 61.431 62.300 -0.099 0.000 0.874 466 V CB 1.827 33.607 31.823 -0.072 0.000 1.002 466 V HN 0.555 nan 8.190 nan 0.000 0.424 467 V N 3.571 123.469 119.914 -0.025 0.000 2.555 467 V HA 0.522 4.651 4.120 0.015 0.000 0.302 467 V C 0.311 176.411 176.094 0.010 0.000 1.038 467 V CA -0.357 61.942 62.300 -0.001 0.000 0.887 467 V CB 2.470 34.304 31.823 0.019 0.000 0.991 467 V HN 0.882 nan 8.190 nan 0.000 0.434 468 T N 6.211 120.772 114.554 0.011 0.000 2.837 468 T HA 0.579 4.938 4.350 0.015 0.000 0.285 468 T C -0.578 174.135 174.700 0.022 0.000 0.984 468 T CA -0.303 61.805 62.100 0.014 0.000 1.049 468 T CB 0.589 69.462 68.868 0.009 0.000 0.947 468 T HN 0.202 nan 8.240 nan 0.000 0.472 469 L N 3.423 124.661 121.223 0.025 0.000 2.333 469 L HA 0.704 5.053 4.340 0.015 0.000 0.269 469 L C 0.699 177.582 176.870 0.022 0.000 1.010 469 L CA -0.785 54.072 54.840 0.028 0.000 0.818 469 L CB 1.595 43.676 42.059 0.036 0.000 1.306 469 L HN 0.807 nan 8.230 nan 0.000 0.430 470 T N -3.167 111.400 114.554 0.021 0.000 2.907 470 T HA 0.427 4.786 4.350 0.015 0.000 0.292 470 T C -0.020 174.689 174.700 0.016 0.000 1.043 470 T CA -0.530 61.580 62.100 0.016 0.000 1.003 470 T CB 2.014 70.891 68.868 0.015 0.000 1.084 470 T HN 0.595 nan 8.240 nan 0.000 0.483 471 D N -0.337 120.071 120.400 0.013 0.000 2.751 471 D HA -0.171 4.478 4.640 0.015 0.000 0.233 471 D C -0.059 176.248 176.300 0.012 0.000 1.149 471 D CA 1.761 55.767 54.000 0.011 0.000 0.682 471 D CB -1.076 39.731 40.800 0.011 0.000 1.068 471 D HN 0.873 nan 8.370 nan 0.000 0.429 472 T N -1.272 113.290 114.554 0.013 0.000 2.938 472 T HA 0.771 5.130 4.350 0.015 0.000 0.285 472 T C -0.001 174.703 174.700 0.007 0.000 1.028 472 T CA 0.257 62.366 62.100 0.014 0.000 1.005 472 T CB 1.280 70.161 68.868 0.023 0.000 1.157 472 T HN 0.196 nan 8.240 nan 0.000 0.550 473 T N 1.001 115.556 114.554 0.002 0.000 2.942 473 T HA 0.395 4.754 4.350 0.015 0.000 0.289 473 T C 1.043 175.734 174.700 -0.015 0.000 1.044 473 T CA -0.855 61.236 62.100 -0.014 0.000 1.023 473 T CB 1.324 70.172 68.868 -0.033 0.000 1.123 473 T HN 0.515 nan 8.240 nan 0.000 0.512 474 N N 0.395 119.079 118.700 -0.027 0.000 2.043 474 N HA -0.160 4.590 4.740 0.015 0.000 0.193 474 N C 1.985 177.480 175.510 -0.026 0.000 1.037 474 N CA 1.807 54.847 53.050 -0.016 0.000 0.851 474 N CB -0.335 38.141 38.487 -0.018 0.000 1.027 474 N HN 0.686 nan 8.380 nan 0.000 0.422 475 Q N 0.144 119.875 119.800 -0.115 0.000 2.029 475 Q HA -0.215 4.134 4.340 0.015 0.000 0.209 475 Q C 1.957 177.975 176.000 0.030 0.000 0.999 475 Q CA 1.718 57.412 55.803 -0.182 0.000 0.857 475 Q CB -0.188 28.157 28.738 -0.655 0.000 0.926 475 Q HN 0.381 nan 8.270 nan 0.000 0.415 476 K N -0.186 120.225 120.400 0.018 0.000 2.160 476 K HA -0.152 4.177 4.320 0.015 0.000 0.206 476 K C 2.206 178.851 176.600 0.075 0.000 1.047 476 K CA 1.739 58.066 56.287 0.066 0.000 0.930 476 K CB -0.182 32.342 32.500 0.040 0.000 0.720 476 K HN 0.417 nan 8.250 nan 0.000 0.450 477 T N -1.177 113.413 114.554 0.060 0.000 2.985 477 T HA -0.044 4.316 4.350 0.015 0.000 0.266 477 T C 1.527 176.281 174.700 0.091 0.000 1.076 477 T CA 0.723 62.865 62.100 0.070 0.000 1.135 477 T CB -0.041 68.858 68.868 0.052 0.000 0.890 477 T HN 0.274 nan 8.240 nan 0.000 0.480 478 E N 0.723 120.986 120.200 0.105 0.000 2.107 478 E HA 0.021 4.380 4.350 0.015 0.000 0.191 478 E C 1.875 178.557 176.600 0.136 0.000 0.982 478 E CA 0.460 56.937 56.400 0.129 0.000 0.809 478 E CB -0.153 29.648 29.700 0.168 0.000 0.756 478 E HN 0.232 nan 8.360 nan 0.000 0.459 479 L N 1.219 122.530 121.223 0.147 0.000 2.072 479 L HA -0.143 4.206 4.340 0.015 0.000 0.205 479 L C 2.328 179.267 176.870 0.116 0.000 1.079 479 L CA 1.569 56.476 54.840 0.112 0.000 0.752 479 L CB -0.775 41.349 42.059 0.108 0.000 0.906 479 L HN 0.086 nan 8.230 nan 0.000 0.436 480 Q N -0.653 119.224 119.800 0.129 0.000 2.096 480 Q HA -0.174 4.175 4.340 0.015 0.000 0.204 480 Q C 2.259 178.381 176.000 0.203 0.000 0.982 480 Q CA 1.825 57.737 55.803 0.182 0.000 0.850 480 Q CB -0.253 28.571 28.738 0.145 0.000 0.901 480 Q HN 0.532 nan 8.270 nan 0.000 0.422 481 A N 0.570 123.484 122.820 0.157 0.000 1.902 481 A HA -0.154 4.175 4.320 0.015 0.000 0.217 481 A C 2.153 179.825 177.584 0.147 0.000 1.181 481 A CA 1.170 53.307 52.037 0.166 0.000 0.623 481 A CB -0.649 18.440 19.000 0.149 0.000 0.818 481 A HN 0.354 nan 8.150 nan 0.000 0.443 482 I N -1.881 118.756 120.570 0.111 0.000 2.226 482 I HA -0.255 3.924 4.170 0.015 0.000 0.245 482 I C 2.475 178.625 176.117 0.055 0.000 1.100 482 I CA 1.617 62.945 61.300 0.048 0.000 1.374 482 I CB -0.468 37.551 38.000 0.032 0.000 1.057 482 I HN 0.509 nan 8.210 nan 0.000 0.413 483 Y N 1.929 122.207 120.300 -0.036 0.000 2.114 483 Y HA -0.276 4.283 4.550 0.014 0.000 0.282 483 Y C 2.305 178.173 175.900 -0.054 0.000 1.165 483 Y CA 1.560 59.631 58.100 -0.049 0.000 1.148 483 Y CB -0.649 37.802 38.460 -0.015 0.000 0.972 483 Y HN 0.045 nan 8.280 nan 0.000 0.504 484 L N -0.633 120.560 121.223 -0.050 0.000 2.017 484 L HA -0.243 4.106 4.340 0.015 0.000 0.208 484 L C 2.802 179.554 176.870 -0.198 0.000 1.073 484 L CA 1.264 56.052 54.840 -0.086 0.000 0.745 484 L CB -1.155 41.024 42.059 0.201 0.000 0.894 484 L HN 0.292 nan 8.230 nan 0.000 0.432 485 A N 0.363 123.001 122.820 -0.304 0.000 1.892 485 A HA -0.216 4.113 4.320 0.015 0.000 0.218 485 A C 2.256 179.270 177.584 -0.950 0.000 1.188 485 A CA 1.705 53.172 52.037 -0.950 0.000 0.631 485 A CB -0.848 17.733 19.000 -0.698 0.000 0.822 485 A HN 0.361 nan 8.150 nan 0.000 0.447 486 L N -1.031 119.885 121.223 -0.511 0.000 2.012 486 L HA -0.300 4.049 4.340 0.015 0.000 0.210 486 L C 2.985 179.654 176.870 -0.336 0.000 1.073 486 L CA 1.935 56.553 54.840 -0.370 0.000 0.748 486 L CB -0.814 41.139 42.059 -0.178 0.000 0.891 486 L HN 0.516 nan 8.230 nan 0.000 0.431 487 Q N -0.020 119.565 119.800 -0.358 0.000 2.002 487 Q HA -0.227 4.122 4.340 0.015 0.000 0.204 487 Q C 1.366 177.245 176.000 -0.201 0.000 0.988 487 Q CA 1.797 57.419 55.803 -0.301 0.000 0.843 487 Q CB -0.163 28.327 28.738 -0.412 0.000 0.908 487 Q HN 0.461 nan 8.270 nan 0.000 0.420 488 D N 0.368 120.655 120.400 -0.188 0.000 2.338 488 D HA -0.004 4.645 4.640 0.015 0.000 0.239 488 D C 0.177 176.469 176.300 -0.013 0.000 1.095 488 D CA 0.275 54.253 54.000 -0.037 0.000 0.888 488 D CB -0.002 40.896 40.800 0.163 0.000 0.899 488 D HN 0.142 nan 8.370 nan 0.000 0.525 489 S N -1.429 114.153 115.700 -0.196 0.000 2.689 489 S HA 0.730 5.209 4.470 0.015 0.000 0.306 489 S C 0.696 175.264 174.600 -0.054 0.000 1.104 489 S CA -0.762 57.375 58.200 -0.105 0.000 0.973 489 S CB 2.238 65.167 63.200 -0.451 0.000 1.121 489 S HN 0.025 nan 8.310 nan 0.000 0.523 490 G N 0.011 108.818 108.800 0.012 0.000 2.516 490 G HA2 0.379 4.348 3.960 0.015 0.000 0.276 490 G HA3 0.379 4.348 3.960 0.015 0.000 0.276 490 G C 0.393 175.285 174.900 -0.014 0.000 1.390 490 G CA -0.705 44.400 45.100 0.008 0.000 1.050 490 G HN 0.567 nan 8.290 nan 0.000 0.519 491 L N -0.357 120.866 121.223 0.000 0.000 2.456 491 L HA 0.145 4.494 4.340 0.015 0.000 0.224 491 L C 1.205 178.077 176.870 0.004 0.000 1.148 491 L CA 1.008 55.848 54.840 0.000 0.000 0.825 491 L CB -0.913 41.152 42.059 0.010 0.000 0.937 491 L HN 0.469 nan 8.230 nan 0.000 0.450 492 E N -1.142 119.065 120.200 0.011 0.000 2.246 492 E HA 0.609 4.968 4.350 0.015 0.000 0.266 492 E C -1.241 175.377 176.600 0.030 0.000 0.880 492 E CA -0.430 55.983 56.400 0.023 0.000 0.762 492 E CB 2.648 32.366 29.700 0.030 0.000 1.180 492 E HN -0.136 nan 8.360 nan 0.000 0.416 493 V N 0.351 120.281 119.914 0.027 0.000 3.049 493 V HA 0.570 4.699 4.120 0.015 0.000 0.309 493 V C -0.740 175.402 176.094 0.079 0.000 1.148 493 V CA -1.177 61.145 62.300 0.035 0.000 0.990 493 V CB 2.274 34.037 31.823 -0.099 0.000 1.039 493 V HN 0.555 nan 8.190 nan 0.000 0.430 494 N N 2.217 120.986 118.700 0.114 0.000 2.442 494 N HA 0.675 5.424 4.740 0.015 0.000 0.274 494 N C -1.329 174.214 175.510 0.056 0.000 1.002 494 N CA -0.187 52.946 53.050 0.138 0.000 0.910 494 N CB 2.258 40.824 38.487 0.131 0.000 1.244 494 N HN 0.734 nan 8.380 nan 0.000 0.492 495 I N 1.963 122.520 120.570 -0.022 0.000 2.418 495 I HA 0.352 4.531 4.170 0.015 0.000 0.287 495 I C -0.364 175.675 176.117 -0.131 0.000 1.008 495 I CA -0.984 60.271 61.300 -0.075 0.000 1.104 495 I CB 2.031 39.973 38.000 -0.097 0.000 1.264 495 I HN -0.035 nan 8.210 nan 0.000 0.438 496 V N 4.815 124.619 119.914 -0.183 0.000 2.398 496 V HA 0.534 4.663 4.120 0.015 0.000 0.286 496 V C 0.060 176.114 176.094 -0.067 0.000 1.026 496 V CA -0.315 61.878 62.300 -0.179 0.000 0.868 496 V CB 1.642 33.247 31.823 -0.364 0.000 0.982 496 V HN 0.808 nan 8.190 nan 0.000 0.443 497 T N 1.598 116.131 114.554 -0.034 0.000 2.896 497 T HA 0.370 4.729 4.350 0.015 0.000 0.297 497 T C 0.020 174.690 174.700 -0.051 0.000 1.108 497 T CA -0.385 61.722 62.100 0.013 0.000 1.004 497 T CB 1.936 70.848 68.868 0.074 0.000 1.159 497 T HN 0.860 nan 8.240 nan 0.000 0.499 498 D N 0.956 121.335 120.400 -0.036 0.000 2.395 498 D HA 0.090 4.739 4.640 0.015 0.000 0.213 498 D C 0.412 176.878 176.300 0.275 0.000 1.110 498 D CA -0.224 53.697 54.000 -0.130 0.000 0.835 498 D CB 0.292 41.002 40.800 -0.151 0.000 0.965 498 D HN 0.301 nan 8.370 nan 0.000 0.505 499 S N 0.752 116.638 115.700 0.310 0.000 2.473 499 S HA 0.094 4.573 4.470 0.015 0.000 0.312 499 S C 1.154 175.942 174.600 0.314 0.000 1.087 499 S CA -0.447 57.941 58.200 0.313 0.000 1.077 499 S CB 1.113 64.450 63.200 0.228 0.000 1.065 499 S HN 0.074 nan 8.310 nan 0.000 0.510 500 Q N 3.147 123.103 119.800 0.260 0.000 2.096 500 Q HA -0.180 4.169 4.340 0.015 0.000 0.204 500 Q C 1.320 177.319 176.000 -0.001 0.000 0.982 500 Q CA 1.915 57.687 55.803 -0.052 0.000 0.850 500 Q CB -0.378 28.264 28.738 -0.161 0.000 0.901 500 Q HN 0.993 nan 8.270 nan 0.000 0.422 501 Y N 1.284 121.582 120.300 -0.004 0.000 2.053 501 Y HA -0.323 4.236 4.550 0.016 0.000 0.277 501 Y C 2.290 178.190 175.900 0.000 0.000 1.159 501 Y CA 1.761 59.860 58.100 -0.002 0.000 1.125 501 Y CB -0.598 37.877 38.460 0.024 0.000 0.969 501 Y HN 0.072 nan 8.280 nan 0.000 0.492 502 A N 1.140 123.898 122.820 -0.104 0.000 1.877 502 A HA -0.163 4.166 4.320 0.015 0.000 0.216 502 A C 2.355 179.839 177.584 -0.166 0.000 1.186 502 A CA 1.588 53.504 52.037 -0.202 0.000 0.620 502 A CB -1.262 17.752 19.000 0.024 0.000 0.822 502 A HN 0.630 nan 8.150 nan 0.000 0.443 503 L N -0.092 121.092 121.223 -0.064 0.000 2.081 503 L HA -0.171 4.178 4.340 0.015 0.000 0.212 503 L C 2.268 179.075 176.870 -0.105 0.000 1.080 503 L CA 2.536 57.341 54.840 -0.058 0.000 0.754 503 L CB -1.495 40.548 42.059 -0.026 0.000 0.893 503 L HN 0.411 nan 8.230 nan 0.000 0.433 504 G N 0.178 108.885 108.800 -0.155 0.000 2.414 504 G HA2 -0.246 3.723 3.960 0.015 0.000 0.215 504 G HA3 -0.246 3.723 3.960 0.015 0.000 0.215 504 G C 1.639 176.479 174.900 -0.100 0.000 1.188 504 G CA 0.920 45.934 45.100 -0.144 0.000 0.783 504 G HN 0.415 nan 8.290 nan 0.000 0.537 505 I N 0.856 121.300 120.570 -0.210 0.000 2.087 505 I HA -0.255 3.924 4.170 0.015 0.000 0.240 505 I C 2.744 178.816 176.117 -0.076 0.000 1.054 505 I CA 1.284 62.462 61.300 -0.203 0.000 1.311 505 I CB -0.278 37.443 38.000 -0.465 0.000 1.024 505 I HN 0.150 nan 8.210 nan 0.000 0.402 506 I N -0.117 120.404 120.570 -0.082 0.000 2.208 506 I HA -0.332 3.847 4.170 0.015 0.000 0.245 506 I C 2.530 178.721 176.117 0.122 0.000 1.097 506 I CA 1.471 62.787 61.300 0.026 0.000 1.363 506 I CB -0.538 37.456 38.000 -0.010 0.000 1.051 506 I HN 0.362 nan 8.210 nan 0.000 0.413 507 Q N 0.426 120.272 119.800 0.077 0.000 2.364 507 Q HA -0.126 4.223 4.340 0.015 0.000 0.209 507 Q C 2.023 178.139 176.000 0.193 0.000 0.977 507 Q CA 1.240 57.111 55.803 0.112 0.000 0.885 507 Q CB -0.093 28.678 28.738 0.055 0.000 0.941 507 Q HN 0.571 nan 8.270 nan 0.000 0.464 508 A N 0.266 123.227 122.820 0.235 0.000 2.259 508 A HA -0.048 4.281 4.320 0.015 0.000 0.208 508 A C 0.279 178.054 177.584 0.318 0.000 1.201 508 A CA 0.019 52.283 52.037 0.378 0.000 0.824 508 A CB -0.022 19.236 19.000 0.430 0.000 0.838 508 A HN 0.412 nan 8.150 nan 0.000 0.485 509 Q N -1.196 118.729 119.800 0.208 0.000 2.453 509 Q HA -0.139 4.210 4.340 0.015 0.000 0.294 509 Q C -2.132 173.895 176.000 0.045 0.000 1.295 509 Q CA 0.476 56.281 55.803 0.003 0.000 0.853 509 Q CB -1.853 26.796 28.738 -0.148 0.000 1.193 509 Q HN 0.638 nan 8.270 nan 0.000 0.461 510 P HA -0.073 nan 4.420 nan 0.000 0.268 510 P C 0.031 177.423 177.300 0.153 0.000 1.208 510 P CA 0.973 64.151 63.100 0.130 0.000 0.777 510 P CB 0.652 32.425 31.700 0.121 0.000 0.875 511 D N -1.042 119.382 120.400 0.040 0.000 2.516 511 D HA 0.037 4.686 4.640 0.015 0.000 0.241 511 D C -0.061 176.160 176.300 -0.132 0.000 1.246 511 D CA 0.027 53.986 54.000 -0.068 0.000 0.808 511 D CB 0.143 40.824 40.800 -0.197 0.000 1.147 511 D HN 0.516 nan 8.370 nan 0.000 0.527 512 Q N -0.943 118.832 119.800 -0.041 0.000 2.309 512 Q HA 0.677 5.026 4.340 0.015 0.000 0.273 512 Q C -1.371 174.655 176.000 0.043 0.000 1.040 512 Q CA -0.946 54.838 55.803 -0.032 0.000 0.834 512 Q CB 2.251 30.968 28.738 -0.035 0.000 1.345 512 Q HN -0.027 nan 8.270 nan 0.000 0.414 513 S N 0.117 115.846 115.700 0.049 0.000 2.625 513 S HA 0.322 4.801 4.470 0.015 0.000 0.271 513 S C -0.446 174.187 174.600 0.055 0.000 1.161 513 S CA -0.436 57.840 58.200 0.126 0.000 0.820 513 S CB 1.853 65.209 63.200 0.259 0.000 1.137 513 S HN 0.663 nan 8.310 nan 0.000 0.470 514 E N 0.971 121.194 120.200 0.039 0.000 2.340 514 E HA 0.115 4.474 4.350 0.015 0.000 0.194 514 E C 0.490 177.110 176.600 0.034 0.000 0.996 514 E CA 0.279 56.684 56.400 0.009 0.000 0.869 514 E CB 0.171 29.854 29.700 -0.028 0.000 0.835 514 E HN 0.437 nan 8.360 nan 0.000 0.493 515 S N 1.588 117.343 115.700 0.091 0.000 2.455 515 S HA 0.009 4.488 4.470 0.015 0.000 0.278 515 S C 1.124 175.737 174.600 0.021 0.000 1.216 515 S CA -0.258 57.994 58.200 0.086 0.000 1.055 515 S CB 0.883 64.192 63.200 0.181 0.000 0.939 515 S HN 0.102 nan 8.310 nan 0.000 0.494 516 E N 4.064 124.259 120.200 -0.009 0.000 2.085 516 E HA -0.175 4.184 4.350 0.015 0.000 0.194 516 E C 1.661 178.199 176.600 -0.104 0.000 0.994 516 E CA 1.181 57.553 56.400 -0.047 0.000 0.801 516 E CB -0.073 29.602 29.700 -0.041 0.000 0.743 516 E HN 0.865 nan 8.360 nan 0.000 0.453 517 L N 0.405 121.565 121.223 -0.106 0.000 2.046 517 L HA -0.172 4.177 4.340 0.015 0.000 0.208 517 L C 2.458 179.195 176.870 -0.222 0.000 1.077 517 L CA 0.956 55.675 54.840 -0.201 0.000 0.747 517 L CB -0.134 41.856 42.059 -0.114 0.000 0.896 517 L HN 0.081 nan 8.230 nan 0.000 0.432 518 V N 0.206 120.052 119.914 -0.114 0.000 2.427 518 V HA -0.267 3.862 4.120 0.015 0.000 0.248 518 V C 2.187 178.204 176.094 -0.128 0.000 1.051 518 V CA 1.719 63.945 62.300 -0.124 0.000 1.048 518 V CB -0.727 31.035 31.823 -0.102 0.000 0.666 518 V HN 0.524 nan 8.190 nan 0.000 0.456 519 N N -0.112 118.526 118.700 -0.104 0.000 2.309 519 N HA -0.167 4.582 4.740 0.015 0.000 0.182 519 N C 1.903 177.327 175.510 -0.142 0.000 1.018 519 N CA 1.163 54.150 53.050 -0.105 0.000 0.876 519 N CB -0.110 38.329 38.487 -0.079 0.000 0.972 519 N HN 0.613 nan 8.380 nan 0.000 0.434 520 Q N 0.255 119.923 119.800 -0.221 0.000 2.172 520 Q HA 0.103 4.452 4.340 0.015 0.000 0.200 520 Q C 2.001 177.887 176.000 -0.191 0.000 0.964 520 Q CA 0.603 56.252 55.803 -0.257 0.000 0.855 520 Q CB 0.163 28.552 28.738 -0.582 0.000 0.918 520 Q HN 0.374 nan 8.270 nan 0.000 0.444 521 I N 0.232 120.657 120.570 -0.242 0.000 2.439 521 I HA -0.231 3.949 4.170 0.015 0.000 0.251 521 I C 1.912 177.940 176.117 -0.148 0.000 1.139 521 I CA 0.901 62.128 61.300 -0.122 0.000 1.438 521 I CB -0.060 37.859 38.000 -0.135 0.000 1.085 521 I HN 0.214 nan 8.210 nan 0.000 0.427 522 I N 0.350 120.825 120.570 -0.158 0.000 2.233 522 I HA -0.235 3.944 4.170 0.015 0.000 0.243 522 I C 2.493 178.514 176.117 -0.160 0.000 1.093 522 I CA 1.132 62.319 61.300 -0.187 0.000 1.380 522 I CB -0.271 37.670 38.000 -0.098 0.000 1.067 522 I HN 0.109 nan 8.210 nan 0.000 0.413 523 E N 0.662 120.803 120.200 -0.099 0.000 2.049 523 E HA -0.262 4.097 4.350 0.015 0.000 0.198 523 E C 2.230 178.812 176.600 -0.031 0.000 1.007 523 E CA 1.473 57.844 56.400 -0.049 0.000 0.809 523 E CB -0.091 29.593 29.700 -0.027 0.000 0.749 523 E HN 0.295 nan 8.360 nan 0.000 0.450 524 Q N -0.057 119.731 119.800 -0.020 0.000 2.045 524 Q HA -0.159 4.190 4.340 0.015 0.000 0.206 524 Q C 2.518 178.465 176.000 -0.089 0.000 0.991 524 Q CA 1.288 57.077 55.803 -0.023 0.000 0.851 524 Q CB -0.656 28.093 28.738 0.018 0.000 0.911 524 Q HN 0.365 nan 8.270 nan 0.000 0.418 525 L N 0.173 121.281 121.223 -0.191 0.000 2.081 525 L HA -0.202 4.147 4.340 0.015 0.000 0.212 525 L C 2.372 179.126 176.870 -0.193 0.000 1.080 525 L CA 0.896 55.544 54.840 -0.319 0.000 0.754 525 L CB -0.462 41.131 42.059 -0.776 0.000 0.893 525 L HN 0.205 nan 8.230 nan 0.000 0.433 526 I N -0.529 119.987 120.570 -0.089 0.000 2.394 526 I HA -0.262 3.917 4.170 0.015 0.000 0.251 526 I C 2.381 178.557 176.117 0.098 0.000 1.136 526 I CA 1.209 62.582 61.300 0.121 0.000 1.425 526 I CB -0.295 37.843 38.000 0.229 0.000 1.079 526 I HN 0.255 nan 8.210 nan 0.000 0.425 527 K N 0.634 121.058 120.400 0.040 0.000 2.167 527 K HA -0.010 4.319 4.320 0.015 0.000 0.203 527 K C 0.670 177.282 176.600 0.021 0.000 1.052 527 K CA 0.413 56.721 56.287 0.035 0.000 0.956 527 K CB -0.012 32.498 32.500 0.017 0.000 0.735 527 K HN 0.126 nan 8.250 nan 0.000 0.451 528 K N 1.662 122.061 120.400 -0.000 0.000 2.440 528 K HA -0.026 4.303 4.320 0.015 0.000 0.270 528 K C 1.102 177.719 176.600 0.028 0.000 0.980 528 K CA 0.391 56.678 56.287 -0.001 0.000 0.953 528 K CB 0.594 33.079 32.500 -0.026 0.000 0.925 528 K HN 0.049 nan 8.250 nan 0.000 0.497 529 E N 1.538 121.754 120.200 0.026 0.000 2.140 529 E HA 0.002 4.361 4.350 0.015 0.000 0.191 529 E C -0.251 176.377 176.600 0.045 0.000 0.973 529 E CA 1.092 57.513 56.400 0.035 0.000 0.829 529 E CB 0.421 30.136 29.700 0.026 0.000 0.781 529 E HN 0.379 nan 8.360 nan 0.000 0.466 530 K N 0.081 120.507 120.400 0.043 0.000 2.535 530 K HA 0.452 4.781 4.320 0.015 0.000 0.251 530 K C -1.394 175.241 176.600 0.058 0.000 0.942 530 K CA -0.401 55.922 56.287 0.059 0.000 0.798 530 K CB 3.111 35.643 32.500 0.053 0.000 1.267 530 K HN -0.241 nan 8.250 nan 0.000 0.434 531 V N 3.183 123.147 119.914 0.083 0.000 2.569 531 V HA 0.275 4.404 4.120 0.015 0.000 0.301 531 V C -1.651 174.520 176.094 0.128 0.000 1.044 531 V CA -0.855 61.484 62.300 0.066 0.000 0.874 531 V CB 1.439 33.271 31.823 0.014 0.000 1.002 531 V HN 0.718 nan 8.190 nan 0.000 0.424 532 Y N 5.835 126.138 120.300 0.005 0.000 2.345 532 Y HA 0.672 5.230 4.550 0.014 0.000 0.331 532 Y C -0.822 175.080 175.900 0.004 0.000 0.959 532 Y CA -0.713 57.395 58.100 0.014 0.000 1.204 532 Y CB 1.349 39.814 38.460 0.009 0.000 1.135 532 Y HN 0.591 nan 8.280 nan 0.000 0.477 533 L N 5.824 126.757 121.223 -0.483 0.000 2.307 533 L HA 0.857 5.206 4.340 0.015 0.000 0.282 533 L C -0.634 175.847 176.870 -0.648 0.000 1.051 533 L CA -0.651 53.953 54.840 -0.393 0.000 0.804 533 L CB 1.075 43.021 42.059 -0.189 0.000 1.197 533 L HN 0.843 nan 8.230 nan 0.000 0.431 534 A N 3.764 126.349 122.820 -0.392 0.000 2.455 534 A HA 0.444 4.773 4.320 0.015 0.000 0.300 534 A C -1.820 175.769 177.584 0.008 0.000 1.040 534 A CA -0.487 51.409 52.037 -0.235 0.000 0.697 534 A CB 1.061 19.969 19.000 -0.152 0.000 1.265 534 A HN 0.753 nan 8.150 nan 0.000 0.407 535 W N 2.428 123.675 121.300 -0.088 0.000 2.415 535 W HA 0.630 5.298 4.660 0.015 0.000 0.355 535 W C -0.500 176.018 176.519 -0.001 0.000 1.161 535 W CA 0.286 57.607 57.345 -0.040 0.000 1.315 535 W CB 1.648 31.087 29.460 -0.035 0.000 1.261 535 W HN 1.071 nan 8.180 nan 0.000 0.636 536 V N 1.658 120.953 119.914 -1.031 0.000 3.000 536 V HA 0.554 4.683 4.120 0.015 0.000 0.300 536 V C -2.852 172.235 176.094 -1.677 0.000 1.251 536 V CA -2.782 58.935 62.300 -0.972 0.000 0.972 536 V CB 1.302 32.882 31.823 -0.405 0.000 1.065 536 V HN 0.483 nan 8.190 nan 0.000 0.431 537 P HA 0.426 nan 4.420 nan 0.000 0.269 537 P C -0.157 176.899 177.300 -0.407 0.000 1.215 537 P CA 0.546 63.175 63.100 -0.786 0.000 0.780 537 P CB 0.632 32.175 31.700 -0.262 0.000 0.898 538 A N 2.553 125.265 122.820 -0.181 0.000 2.271 538 A HA 0.483 4.812 4.320 0.015 0.000 0.288 538 A C -0.136 177.431 177.584 -0.029 0.000 1.094 538 A CA -0.019 51.933 52.037 -0.141 0.000 0.828 538 A CB -0.301 18.645 19.000 -0.090 0.000 1.091 538 A HN 0.718 nan 8.150 nan 0.000 0.493 539 H N 0.000 119.053 119.070 -0.029 0.000 2.539 539 H HA 0.000 4.565 4.556 0.015 0.000 0.296 539 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 539 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496