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 1jle_1_B DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFXXXQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLCVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWX XXXXXXXXXX XXXXXXXXXE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLCKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEKEP I 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 0.000 177.305 177.300 0.008 0.000 1.155 4 P CA 0.000 63.103 63.100 0.004 0.000 0.800 4 P CB 0.000 31.707 31.700 0.012 0.000 0.726 5 I N -3.082 117.493 120.570 0.008 0.000 5.043 5 I HA 0.325 4.497 4.170 0.003 0.000 0.108 5 I C 0.132 176.259 176.117 0.017 0.000 1.147 5 I CA 0.188 61.495 61.300 0.013 0.000 1.268 5 I CB 0.316 38.325 38.000 0.016 0.000 1.313 5 I HN -0.119 nan 8.210 nan 0.000 0.606 6 E N 0.980 121.191 120.200 0.020 0.000 2.244 6 E HA 0.394 4.746 4.350 0.003 0.000 0.266 6 E C -1.023 175.594 176.600 0.028 0.000 0.914 6 E CA -0.429 55.984 56.400 0.022 0.000 0.794 6 E CB 2.058 31.769 29.700 0.018 0.000 1.210 6 E HN 0.673 nan 8.360 nan 0.000 0.414 7 T N -2.050 112.523 114.554 0.031 0.000 2.823 7 T HA 0.484 4.836 4.350 0.003 0.000 0.279 7 T C 0.057 174.777 174.700 0.034 0.000 0.998 7 T CA -0.876 61.246 62.100 0.037 0.000 0.994 7 T CB 1.398 70.293 68.868 0.045 0.000 0.960 7 T HN 0.194 nan 8.240 nan 0.000 0.448 8 V N 3.672 123.604 119.914 0.030 0.000 2.607 8 V HA 0.542 4.664 4.120 0.003 0.000 0.289 8 V C -2.206 173.912 176.094 0.040 0.000 1.053 8 V CA -2.363 59.954 62.300 0.028 0.000 0.996 8 V CB 0.877 32.709 31.823 0.014 0.000 0.995 8 V HN 0.884 nan 8.190 nan 0.000 0.476 9 P HA 0.157 nan 4.420 nan 0.000 0.244 9 P C -0.186 177.158 177.300 0.073 0.000 1.769 9 P CA -0.025 63.114 63.100 0.065 0.000 1.102 9 P CB 0.080 31.817 31.700 0.062 0.000 1.937 10 V N 2.804 122.750 119.914 0.053 0.000 2.963 10 V HA 0.179 4.301 4.120 0.003 0.000 0.306 10 V C 0.944 177.093 176.094 0.091 0.000 1.077 10 V CA 0.228 62.545 62.300 0.029 0.000 1.124 10 V CB 0.448 32.196 31.823 -0.125 0.000 0.987 10 V HN 0.371 nan 8.190 nan 0.000 0.487 11 K N 2.055 122.526 120.400 0.118 0.000 2.318 11 K HA 0.681 5.003 4.320 0.003 0.000 0.265 11 K C -1.307 175.433 176.600 0.234 0.000 1.055 11 K CA -1.033 55.400 56.287 0.243 0.000 0.896 11 K CB 2.037 34.633 32.500 0.159 0.000 1.479 11 K HN 0.364 nan 8.250 nan 0.000 0.449 12 L N 1.514 122.868 121.223 0.219 0.000 2.387 12 L HA 0.389 4.731 4.340 0.003 0.000 0.266 12 L C 0.001 176.885 176.870 0.024 0.000 1.059 12 L CA -0.818 54.089 54.840 0.112 0.000 0.801 12 L CB 0.883 42.937 42.059 -0.007 0.000 1.223 12 L HN 0.369 nan 8.230 nan 0.000 0.456 13 K N 1.712 122.103 120.400 -0.015 0.000 2.451 13 K HA 0.126 4.448 4.320 0.003 0.000 0.280 13 K C -2.290 174.299 176.600 -0.018 0.000 1.020 13 K CA -1.477 54.788 56.287 -0.037 0.000 1.008 13 K CB -0.176 32.295 32.500 -0.048 0.000 0.917 13 K HN 0.240 nan 8.250 nan 0.000 0.478 14 P HA -0.213 nan 4.420 nan 0.000 0.261 14 P C 0.842 178.142 177.300 -0.001 0.000 1.158 14 P CA 1.430 64.529 63.100 -0.002 0.000 0.758 14 P CB 0.368 32.065 31.700 -0.005 0.000 0.763 15 G N 2.268 111.073 108.800 0.008 0.000 2.458 15 G HA2 -0.288 3.674 3.960 0.003 0.000 0.237 15 G HA3 -0.288 3.674 3.960 0.003 0.000 0.237 15 G C 0.399 175.303 174.900 0.007 0.000 1.113 15 G CA -0.003 45.103 45.100 0.010 0.000 0.655 15 G HN 0.459 nan 8.290 nan 0.000 0.513 16 M N 1.249 120.845 119.600 -0.005 0.000 2.245 16 M HA 0.365 4.847 4.480 0.003 0.000 0.312 16 M C 0.190 176.469 176.300 -0.035 0.000 1.070 16 M CA 0.584 55.874 55.300 -0.017 0.000 1.162 16 M CB 0.301 32.883 32.600 -0.029 0.000 1.448 16 M HN 0.438 nan 8.290 nan 0.000 0.446 17 D N -0.306 120.071 120.400 -0.039 0.000 2.547 17 D HA 0.471 5.113 4.640 0.003 0.000 0.231 17 D C -0.492 175.742 176.300 -0.110 0.000 1.099 17 D CA -0.272 53.703 54.000 -0.042 0.000 0.901 17 D CB 2.034 42.879 40.800 0.075 0.000 1.478 17 D HN 0.706 nan 8.370 nan 0.000 0.471 18 G N 1.731 110.403 108.800 -0.213 0.000 2.414 18 G HA2 0.217 4.179 3.960 0.003 0.000 0.236 18 G HA3 0.217 4.179 3.960 0.003 0.000 0.236 18 G C -2.134 172.872 174.900 0.177 0.000 1.293 18 G CA -0.602 44.297 45.100 -0.334 0.000 0.869 18 G HN 0.351 nan 8.290 nan 0.000 0.556 19 P HA 0.130 nan 4.420 nan 0.000 0.266 19 P C -0.696 176.743 177.300 0.232 0.000 1.195 19 P CA 0.215 63.410 63.100 0.159 0.000 0.768 19 P CB 0.819 32.603 31.700 0.141 0.000 0.838 20 K N 1.653 122.140 120.400 0.144 0.000 3.207 20 K HA 0.304 4.625 4.320 0.003 0.000 0.166 20 K C -0.636 175.996 176.600 0.054 0.000 1.079 20 K CA -0.520 55.824 56.287 0.095 0.000 0.818 20 K CB 0.964 33.494 32.500 0.050 0.000 0.967 20 K HN 0.184 nan 8.250 nan 0.000 0.594 21 V N 1.209 121.151 119.914 0.047 0.000 2.567 21 V HA 0.205 4.327 4.120 0.003 0.000 0.289 21 V C 0.480 176.551 176.094 -0.037 0.000 1.049 21 V CA -0.932 61.378 62.300 0.016 0.000 0.969 21 V CB 1.008 32.838 31.823 0.013 0.000 0.995 21 V HN 0.378 nan 8.190 nan 0.000 0.471 22 K N 2.349 122.736 120.400 -0.022 0.000 2.485 22 K HA 0.120 4.442 4.320 0.003 0.000 0.277 22 K C 0.086 176.594 176.600 -0.153 0.000 0.990 22 K CA -0.056 56.208 56.287 -0.040 0.000 0.994 22 K CB 0.236 32.754 32.500 0.029 0.000 0.906 22 K HN 0.633 nan 8.250 nan 0.000 0.488 23 Q N 4.125 123.828 119.800 -0.161 0.000 2.406 23 Q HA 0.085 4.427 4.340 0.003 0.000 0.242 23 Q C -1.361 174.543 176.000 -0.159 0.000 1.036 23 Q CA -0.541 55.089 55.803 -0.289 0.000 0.904 23 Q CB 0.135 28.768 28.738 -0.175 0.000 1.244 23 Q HN 0.405 nan 8.270 nan 0.000 0.478 24 W N 4.188 125.500 121.300 0.020 0.000 2.160 24 W HA 0.355 5.017 4.660 0.003 0.000 0.352 24 W C -2.049 174.441 176.519 -0.049 0.000 1.288 24 W CA -1.890 55.441 57.345 -0.024 0.000 1.279 24 W CB -0.993 28.435 29.460 -0.052 0.000 1.181 24 W HN 0.502 nan 8.180 nan 0.000 0.593 25 P HA 0.136 nan 4.420 nan 0.000 0.268 25 P C -0.811 176.534 177.300 0.076 0.000 1.204 25 P CA 0.239 63.388 63.100 0.081 0.000 0.768 25 P CB 1.018 32.725 31.700 0.011 0.000 0.842 26 L N 2.034 123.278 121.223 0.034 0.000 2.370 26 L HA 0.400 4.742 4.340 0.003 0.000 0.266 26 L C 1.152 177.991 176.870 -0.050 0.000 1.002 26 L CA -0.886 53.955 54.840 0.001 0.000 0.818 26 L CB 2.264 44.337 42.059 0.024 0.000 1.325 26 L HN 0.390 nan 8.230 nan 0.000 0.418 27 T N -2.682 111.822 114.554 -0.083 0.000 2.900 27 T HA 0.024 4.376 4.350 0.003 0.000 0.307 27 T C 0.905 175.538 174.700 -0.111 0.000 1.065 27 T CA -0.123 61.925 62.100 -0.087 0.000 1.105 27 T CB 1.258 70.072 68.868 -0.090 0.000 0.979 27 T HN 0.811 nan 8.240 nan 0.000 0.544 28 E N 1.236 121.385 120.200 -0.086 0.000 2.023 28 E HA -0.274 4.078 4.350 0.003 0.000 0.196 28 E C 2.052 178.568 176.600 -0.140 0.000 1.003 28 E CA 1.937 58.284 56.400 -0.089 0.000 0.809 28 E CB -0.195 29.472 29.700 -0.055 0.000 0.755 28 E HN 0.949 nan 8.360 nan 0.000 0.449 29 E N 0.805 120.915 120.200 -0.151 0.000 2.086 29 E HA -0.289 4.063 4.350 0.003 0.000 0.200 29 E C 2.120 178.414 176.600 -0.509 0.000 1.012 29 E CA 1.449 57.715 56.400 -0.224 0.000 0.812 29 E CB -0.342 29.292 29.700 -0.110 0.000 0.743 29 E HN 0.175 nan 8.360 nan 0.000 0.453 30 K N 0.671 120.687 120.400 -0.640 0.000 2.020 30 K HA -0.159 4.162 4.320 0.003 0.000 0.212 30 K C 2.337 178.672 176.600 -0.441 0.000 1.050 30 K CA 2.013 57.817 56.287 -0.806 0.000 0.929 30 K CB -0.372 31.822 32.500 -0.511 0.000 0.714 30 K HN 0.188 nan 8.250 nan 0.000 0.443 31 I N 1.442 121.857 120.570 -0.258 0.000 2.113 31 I HA -0.383 3.788 4.170 0.003 0.000 0.242 31 I C 2.335 178.366 176.117 -0.142 0.000 1.064 31 I CA 1.526 62.736 61.300 -0.150 0.000 1.320 31 I CB -0.360 37.578 38.000 -0.103 0.000 1.028 31 I HN 0.202 nan 8.210 nan 0.000 0.406 32 K N 0.861 121.164 120.400 -0.160 0.000 1.980 32 K HA -0.291 4.031 4.320 0.003 0.000 0.223 32 K C 2.260 178.791 176.600 -0.116 0.000 1.052 32 K CA 1.971 58.188 56.287 -0.116 0.000 0.974 32 K CB -0.644 31.792 32.500 -0.106 0.000 0.734 32 K HN 0.354 nan 8.250 nan 0.000 0.447 33 A N 1.652 124.354 122.820 -0.197 0.000 1.906 33 A HA -0.279 4.043 4.320 0.003 0.000 0.222 33 A C 2.273 179.819 177.584 -0.064 0.000 1.282 33 A CA 2.209 54.165 52.037 -0.134 0.000 0.675 33 A CB -1.220 17.589 19.000 -0.318 0.000 0.838 33 A HN 0.311 nan 8.150 nan 0.000 0.469 34 L N -0.918 120.250 121.223 -0.093 0.000 1.978 34 L HA -0.268 4.074 4.340 0.003 0.000 0.218 34 L C 2.596 179.487 176.870 0.035 0.000 1.075 34 L CA 1.916 56.750 54.840 -0.011 0.000 0.767 34 L CB -0.759 41.297 42.059 -0.005 0.000 0.890 34 L HN 0.329 nan 8.230 nan 0.000 0.434 35 V N -0.302 119.622 119.914 0.017 0.000 2.332 35 V HA -0.343 3.779 4.120 0.003 0.000 0.248 35 V C 2.471 178.589 176.094 0.040 0.000 1.055 35 V CA 2.216 64.542 62.300 0.044 0.000 1.038 35 V CB -0.638 31.189 31.823 0.006 0.000 0.651 35 V HN 0.555 nan 8.190 nan 0.000 0.450 36 E N 0.227 120.435 120.200 0.013 0.000 2.017 36 E HA -0.226 4.126 4.350 0.003 0.000 0.193 36 E C 2.266 178.871 176.600 0.008 0.000 0.997 36 E CA 1.908 58.315 56.400 0.012 0.000 0.804 36 E CB -0.225 29.481 29.700 0.011 0.000 0.757 36 E HN 0.570 nan 8.360 nan 0.000 0.448 37 I N 0.828 121.403 120.570 0.009 0.000 2.113 37 I HA -0.396 3.776 4.170 0.003 0.000 0.242 37 I C 2.679 178.776 176.117 -0.033 0.000 1.064 37 I CA 1.218 62.514 61.300 -0.006 0.000 1.320 37 I CB -0.355 37.649 38.000 0.006 0.000 1.028 37 I HN 0.384 nan 8.210 nan 0.000 0.406 38 C N 0.241 119.538 119.300 -0.005 0.000 2.432 38 C HA -0.119 4.343 4.460 0.003 0.000 0.282 38 C C 2.940 177.849 174.990 -0.135 0.000 1.388 38 C CA 1.421 60.397 59.018 -0.070 0.000 1.777 38 C CB -1.179 26.635 27.740 0.124 0.000 1.882 38 C HN 0.550 nan 8.230 nan 0.000 0.520 39 T N -0.014 114.528 114.554 -0.021 0.000 2.812 39 T HA -0.149 4.203 4.350 0.003 0.000 0.264 39 T C 1.701 176.371 174.700 -0.050 0.000 1.042 39 T CA 1.255 63.351 62.100 -0.007 0.000 1.140 39 T CB -0.190 68.694 68.868 0.027 0.000 0.870 39 T HN 0.659 nan 8.240 nan 0.000 0.445 40 E N 1.081 121.251 120.200 -0.051 0.000 2.012 40 E HA -0.158 4.194 4.350 0.003 0.000 0.197 40 E C 2.195 178.746 176.600 -0.082 0.000 1.007 40 E CA 1.324 57.691 56.400 -0.055 0.000 0.816 40 E CB -0.212 29.456 29.700 -0.054 0.000 0.762 40 E HN 0.415 nan 8.360 nan 0.000 0.451 41 M N 0.453 119.982 119.600 -0.118 0.000 2.192 41 M HA -0.237 4.244 4.480 0.003 0.000 0.259 41 M C 2.340 178.547 176.300 -0.155 0.000 1.071 41 M CA 1.517 56.731 55.300 -0.143 0.000 1.082 41 M CB -0.371 32.109 32.600 -0.201 0.000 1.373 41 M HN 0.238 nan 8.290 nan 0.000 0.408 42 E N 0.713 120.796 120.200 -0.195 0.000 2.028 42 E HA -0.195 4.156 4.350 0.003 0.000 0.191 42 E C 1.798 178.359 176.600 -0.065 0.000 0.988 42 E CA 1.047 57.342 56.400 -0.175 0.000 0.799 42 E CB 0.214 29.823 29.700 -0.152 0.000 0.755 42 E HN 0.265 nan 8.360 nan 0.000 0.447 43 K N 0.680 121.055 120.400 -0.043 0.000 2.288 43 K HA -0.073 4.249 4.320 0.003 0.000 0.201 43 K C 1.502 178.100 176.600 -0.004 0.000 1.048 43 K CA 0.807 57.086 56.287 -0.013 0.000 0.956 43 K CB -0.042 32.453 32.500 -0.009 0.000 0.746 43 K HN 0.316 nan 8.250 nan 0.000 0.461 44 E N -0.091 120.103 120.200 -0.012 0.000 2.463 44 E HA 0.048 4.400 4.350 0.003 0.000 0.191 44 E C 0.724 177.359 176.600 0.058 0.000 1.083 44 E CA 0.252 56.665 56.400 0.023 0.000 0.872 44 E CB 0.015 29.715 29.700 0.000 0.000 0.966 44 E HN 0.397 nan 8.360 nan 0.000 0.491 45 G N 2.064 110.880 108.800 0.027 0.000 2.189 45 G HA2 -0.417 3.545 3.960 0.003 0.000 0.267 45 G HA3 -0.417 3.545 3.960 0.003 0.000 0.267 45 G C 0.991 175.917 174.900 0.043 0.000 0.975 45 G CA 1.065 46.186 45.100 0.036 0.000 0.644 45 G HN 0.321 nan 8.290 nan 0.000 0.537 46 K N -0.091 120.336 120.400 0.045 0.000 2.026 46 K HA 0.115 4.437 4.320 0.003 0.000 0.208 46 K C 1.586 178.152 176.600 -0.057 0.000 1.048 46 K CA 1.604 57.924 56.287 0.056 0.000 0.929 46 K CB -0.094 32.434 32.500 0.047 0.000 0.713 46 K HN 0.825 nan 8.250 nan 0.000 0.439 47 I N -2.621 117.850 120.570 -0.165 0.000 3.042 47 I HA 0.420 4.592 4.170 0.003 0.000 0.310 47 I C -1.102 174.944 176.117 -0.118 0.000 1.117 47 I CA -1.123 60.048 61.300 -0.215 0.000 1.003 47 I CB 2.603 40.334 38.000 -0.449 0.000 1.228 47 I HN -0.142 nan 8.210 nan 0.000 0.443 48 S N 1.373 117.085 115.700 0.020 0.000 2.566 48 S HA 0.453 4.924 4.470 0.003 0.000 0.273 48 S C -0.948 173.821 174.600 0.281 0.000 1.157 48 S CA -1.188 57.089 58.200 0.129 0.000 0.938 48 S CB 1.445 64.689 63.200 0.074 0.000 1.087 48 S HN 0.703 nan 8.310 nan 0.000 0.474 49 K N 1.911 122.521 120.400 0.350 0.000 2.561 49 K HA 0.206 4.528 4.320 0.003 0.000 0.280 49 K C 0.198 176.812 176.600 0.023 0.000 0.975 49 K CA 0.424 56.774 56.287 0.105 0.000 1.024 49 K CB -0.077 32.397 32.500 -0.044 0.000 0.883 49 K HN 0.741 nan 8.250 nan 0.000 0.496 50 I N -2.087 118.451 120.570 -0.053 0.000 3.067 50 I HA 0.589 4.761 4.170 0.003 0.000 0.312 50 I C 0.432 176.506 176.117 -0.073 0.000 1.073 50 I CA -1.094 60.183 61.300 -0.038 0.000 1.016 50 I CB 1.873 39.867 38.000 -0.011 0.000 1.227 50 I HN 0.533 nan 8.210 nan 0.000 0.456 51 G N 0.854 109.624 108.800 -0.050 0.000 2.630 51 G HA2 0.513 4.475 3.960 0.003 0.000 0.223 51 G HA3 0.513 4.475 3.960 0.003 0.000 0.223 51 G C -1.940 172.922 174.900 -0.065 0.000 1.434 51 G CA -0.707 44.358 45.100 -0.059 0.000 1.057 51 G HN 0.618 nan 8.290 nan 0.000 0.570 52 P HA 0.128 nan 4.420 nan 0.000 0.252 52 P C 0.551 177.813 177.300 -0.062 0.000 1.211 52 P CA 0.566 63.628 63.100 -0.065 0.000 0.824 52 P CB 0.521 32.185 31.700 -0.060 0.000 1.077 53 E N 0.292 120.463 120.200 -0.049 0.000 2.472 53 E HA -0.104 4.248 4.350 0.003 0.000 0.200 53 E C 0.664 177.234 176.600 -0.049 0.000 1.046 53 E CA 0.428 56.801 56.400 -0.044 0.000 0.871 53 E CB -0.955 28.728 29.700 -0.027 0.000 0.806 53 E HN 0.266 nan 8.360 nan 0.000 0.533 54 N N 1.405 120.079 118.700 -0.044 0.000 2.527 54 N HA 0.102 4.843 4.740 0.003 0.000 0.236 54 N C -1.903 173.544 175.510 -0.105 0.000 0.999 54 N CA -1.795 51.242 53.050 -0.022 0.000 0.935 54 N CB 0.901 39.414 38.487 0.043 0.000 1.132 54 N HN -0.165 nan 8.380 nan 0.000 0.511 55 P HA -0.008 nan 4.420 nan 0.000 0.249 55 P C -0.525 176.566 177.300 -0.348 0.000 1.229 55 P CA 0.329 63.228 63.100 -0.336 0.000 0.788 55 P CB 0.120 31.584 31.700 -0.393 0.000 1.072 56 Y N 0.623 120.945 120.300 0.037 0.000 2.289 56 Y HA 0.448 4.999 4.550 0.003 0.000 0.332 56 Y C 1.290 177.216 175.900 0.043 0.000 1.324 56 Y CA -0.096 58.039 58.100 0.059 0.000 1.478 56 Y CB 0.313 38.844 38.460 0.118 0.000 1.378 56 Y HN -0.083 nan 8.280 nan 0.000 0.558 57 N N -1.452 117.391 118.700 0.238 0.000 3.452 57 N HA 0.210 4.952 4.740 0.003 0.000 0.231 57 N C -2.085 173.490 175.510 0.108 0.000 1.264 57 N CA -0.317 52.814 53.050 0.136 0.000 0.928 57 N CB 1.726 40.238 38.487 0.042 0.000 1.547 57 N HN 0.658 nan 8.380 nan 0.000 0.509 58 T N 2.023 116.619 114.554 0.070 0.000 2.909 58 T HA 0.521 4.873 4.350 0.003 0.000 0.299 58 T C -2.842 171.791 174.700 -0.112 0.000 1.073 58 T CA -0.808 61.280 62.100 -0.020 0.000 0.999 58 T CB 2.281 71.097 68.868 -0.087 0.000 1.098 58 T HN 0.276 nan 8.240 nan 0.000 0.477 59 P HA 0.425 nan 4.420 nan 0.000 0.272 59 P C -1.215 176.069 177.300 -0.026 0.000 1.223 59 P CA -0.417 62.440 63.100 -0.405 0.000 0.784 59 P CB 0.600 31.604 31.700 -1.160 0.000 0.923 60 V N 2.776 122.737 119.914 0.077 0.000 2.760 60 V HA 0.586 4.707 4.120 0.003 0.000 0.309 60 V C -0.286 176.101 176.094 0.488 0.000 1.077 60 V CA -0.447 61.916 62.300 0.105 0.000 0.910 60 V CB 1.174 33.072 31.823 0.125 0.000 1.008 60 V HN 0.471 nan 8.190 nan 0.000 0.424 61 F N 1.067 121.111 119.950 0.157 0.000 2.849 61 F HA 1.017 5.546 4.527 0.003 0.000 0.341 61 F C 0.044 175.890 175.800 0.077 0.000 1.185 61 F CA -1.401 56.686 58.000 0.146 0.000 1.007 61 F CB 1.833 40.918 39.000 0.142 0.000 1.454 61 F HN 0.626 nan 8.300 nan 0.000 0.518 62 A N 1.183 124.124 122.820 0.201 0.000 2.427 62 A HA 0.818 5.140 4.320 0.003 0.000 0.298 62 A C -1.086 176.734 177.584 0.393 0.000 1.036 62 A CA -0.662 51.473 52.037 0.164 0.000 0.701 62 A CB 1.373 20.343 19.000 -0.050 0.000 1.250 62 A HN 0.849 nan 8.150 nan 0.000 0.412 63 I N -1.799 119.023 120.570 0.421 0.000 3.145 63 I HA 0.685 4.856 4.170 0.003 0.000 0.313 63 I C -0.759 175.472 176.117 0.190 0.000 1.122 63 I CA -1.137 60.385 61.300 0.370 0.000 0.987 63 I CB 2.468 40.632 38.000 0.272 0.000 1.236 63 I HN 0.449 nan 8.210 nan 0.000 0.453 64 K N 2.838 123.205 120.400 -0.055 0.000 2.592 64 K HA 0.408 4.730 4.320 0.003 0.000 0.212 64 K C -0.730 175.783 176.600 -0.145 0.000 1.013 64 K CA -0.625 55.518 56.287 -0.239 0.000 1.034 64 K CB 1.629 33.794 32.500 -0.559 0.000 1.292 64 K HN 0.527 nan 8.250 nan 0.000 0.521 65 K N 0.950 121.293 120.400 -0.095 0.000 2.170 65 K HA -0.088 4.234 4.320 0.003 0.000 0.241 65 K C 1.331 177.877 176.600 -0.090 0.000 1.071 65 K CA 0.011 56.244 56.287 -0.089 0.000 0.822 65 K CB 0.276 32.729 32.500 -0.079 0.000 1.097 65 K HN 0.176 nan 8.250 nan 0.000 0.522 66 K N 1.385 121.742 120.400 -0.072 0.000 1.976 66 K HA -0.290 4.032 4.320 0.003 0.000 0.233 66 K C 1.383 177.945 176.600 -0.063 0.000 1.032 66 K CA 2.413 58.666 56.287 -0.056 0.000 1.032 66 K CB -0.488 31.989 32.500 -0.038 0.000 0.733 66 K HN 0.592 nan 8.250 nan 0.000 0.448 67 D N -0.034 120.332 120.400 -0.057 0.000 2.355 67 D HA 0.012 4.654 4.640 0.003 0.000 0.218 67 D C -0.400 175.854 176.300 -0.078 0.000 1.004 67 D CA 0.233 54.198 54.000 -0.058 0.000 0.880 67 D CB 0.059 40.834 40.800 -0.043 0.000 0.911 67 D HN 0.173 nan 8.370 nan 0.000 0.528 68 S N 0.428 116.072 115.700 -0.093 0.000 2.671 68 S HA -0.020 4.451 4.470 0.003 0.000 0.331 68 S C 1.454 175.947 174.600 -0.179 0.000 1.182 68 S CA 0.040 58.169 58.200 -0.119 0.000 1.276 68 S CB 0.299 63.425 63.200 -0.122 0.000 1.360 68 S HN 0.284 nan 8.310 nan 0.000 0.563 69 T N 0.128 114.593 114.554 -0.148 0.000 3.107 69 T HA 0.254 4.606 4.350 0.003 0.000 0.249 69 T C 0.397 174.980 174.700 -0.196 0.000 1.096 69 T CA 0.032 62.031 62.100 -0.169 0.000 1.012 69 T CB 0.201 69.007 68.868 -0.103 0.000 0.977 69 T HN 0.310 nan 8.240 nan 0.000 0.527 70 K N 0.174 120.471 120.400 -0.173 0.000 2.395 70 K HA 0.473 4.794 4.320 0.003 0.000 0.247 70 K C -1.400 175.127 176.600 -0.123 0.000 0.973 70 K CA -0.995 55.228 56.287 -0.107 0.000 0.828 70 K CB 1.616 34.112 32.500 -0.007 0.000 1.272 70 K HN 0.175 nan 8.250 nan 0.000 0.439 71 W N 1.920 123.210 121.300 -0.017 0.000 2.238 71 W HA 0.251 4.912 4.660 0.002 0.000 0.321 71 W C 0.652 177.161 176.519 -0.018 0.000 1.293 71 W CA -0.138 57.198 57.345 -0.015 0.000 1.204 71 W CB 0.434 29.889 29.460 -0.009 0.000 1.167 71 W HN 0.337 nan 8.180 nan 0.000 0.553 72 R N 3.367 124.005 120.500 0.230 0.000 2.460 72 R HA 0.299 4.641 4.340 0.003 0.000 0.303 72 R C -0.247 176.128 176.300 0.125 0.000 0.968 72 R CA -0.860 55.314 56.100 0.124 0.000 0.889 72 R CB 0.902 31.239 30.300 0.062 0.000 1.123 72 R HN 0.462 nan 8.270 nan 0.000 0.455 73 K N 4.245 124.678 120.400 0.056 0.000 2.249 73 K HA 0.209 4.531 4.320 0.003 0.000 0.280 73 K C -1.378 175.182 176.600 -0.067 0.000 1.033 73 K CA -0.482 55.803 56.287 -0.004 0.000 0.946 73 K CB 0.747 33.230 32.500 -0.027 0.000 1.005 73 K HN 0.407 nan 8.250 nan 0.000 0.469 74 L N 4.666 125.763 121.223 -0.208 0.000 2.408 74 L HA 0.452 4.794 4.340 0.003 0.000 0.268 74 L C -1.606 174.769 176.870 -0.825 0.000 0.986 74 L CA -0.625 53.982 54.840 -0.389 0.000 0.820 74 L CB 2.069 43.950 42.059 -0.298 0.000 1.303 74 L HN 0.414 nan 8.230 nan 0.000 0.411 75 V N 2.809 122.379 119.914 -0.574 0.000 2.815 75 V HA 0.456 4.578 4.120 0.003 0.000 0.314 75 V C -0.957 174.969 176.094 -0.280 0.000 1.064 75 V CA -0.583 61.361 62.300 -0.593 0.000 0.952 75 V CB 1.965 33.384 31.823 -0.674 0.000 1.020 75 V HN 0.797 nan 8.190 nan 0.000 0.439 76 D N 1.274 121.639 120.400 -0.058 0.000 2.622 76 D HA 0.352 4.993 4.640 0.003 0.000 0.262 76 D C 0.333 176.712 176.300 0.131 0.000 1.189 76 D CA -0.161 54.020 54.000 0.302 0.000 0.985 76 D CB -0.068 41.132 40.800 0.668 0.000 0.994 76 D HN 0.425 nan 8.370 nan 0.000 0.513 77 F N 0.761 120.833 119.950 0.204 0.000 2.795 77 F HA 0.148 4.677 4.527 0.003 0.000 0.303 77 F C 2.137 178.055 175.800 0.197 0.000 1.186 77 F CA -0.222 57.887 58.000 0.182 0.000 1.415 77 F CB 0.142 39.261 39.000 0.200 0.000 1.106 77 F HN 0.173 nan 8.300 nan 0.000 0.558 78 R N 0.457 121.154 120.500 0.329 0.000 2.096 78 R HA -0.183 4.159 4.340 0.003 0.000 0.240 78 R C 2.153 178.563 176.300 0.184 0.000 1.139 78 R CA 1.599 57.829 56.100 0.217 0.000 0.952 78 R CB -0.227 30.143 30.300 0.116 0.000 0.854 78 R HN 0.201 nan 8.270 nan 0.000 0.436 79 E N 0.489 120.797 120.200 0.179 0.000 2.077 79 E HA -0.202 4.150 4.350 0.003 0.000 0.193 79 E C 1.974 178.673 176.600 0.164 0.000 0.989 79 E CA 0.931 57.417 56.400 0.142 0.000 0.800 79 E CB -0.315 29.463 29.700 0.129 0.000 0.746 79 E HN 0.160 nan 8.360 nan 0.000 0.452 80 L N 2.085 123.457 121.223 0.247 0.000 1.976 80 L HA -0.165 4.177 4.340 0.003 0.000 0.209 80 L C 1.667 178.716 176.870 0.299 0.000 1.071 80 L CA 1.762 56.763 54.840 0.268 0.000 0.746 80 L CB -0.943 41.341 42.059 0.374 0.000 0.890 80 L HN -0.018 nan 8.230 nan 0.000 0.432 81 N N 0.403 119.313 118.700 0.350 0.000 2.069 81 N HA -0.274 4.468 4.740 0.003 0.000 0.196 81 N C 1.768 177.362 175.510 0.140 0.000 1.024 81 N CA 1.931 55.128 53.050 0.246 0.000 0.869 81 N CB -0.381 38.228 38.487 0.203 0.000 1.035 81 N HN 0.459 nan 8.380 nan 0.000 0.434 82 K N 0.356 120.827 120.400 0.119 0.000 2.209 82 K HA -0.024 4.298 4.320 0.003 0.000 0.204 82 K C 1.654 178.280 176.600 0.045 0.000 1.048 82 K CA 0.888 57.213 56.287 0.062 0.000 0.940 82 K CB 0.011 32.541 32.500 0.051 0.000 0.729 82 K HN 0.262 nan 8.250 nan 0.000 0.451 83 R N -0.004 120.538 120.500 0.071 0.000 2.312 83 R HA 0.071 4.412 4.340 0.003 0.000 0.205 83 R C 0.079 176.414 176.300 0.057 0.000 0.904 83 R CA 0.157 56.278 56.100 0.035 0.000 1.052 83 R CB 0.526 30.824 30.300 -0.003 0.000 1.014 83 R HN -0.047 nan 8.270 nan 0.000 0.503 84 T N 3.387 118.011 114.554 0.117 0.000 2.814 84 T HA 0.007 4.359 4.350 0.003 0.000 0.297 84 T C 0.152 174.768 174.700 -0.140 0.000 0.956 84 T CA -0.381 61.792 62.100 0.123 0.000 1.123 84 T CB 1.023 70.037 68.868 0.243 0.000 0.902 84 T HN 0.244 nan 8.240 nan 0.000 0.528 85 Q N 3.139 122.822 119.800 -0.194 0.000 2.348 85 Q HA -0.060 4.281 4.340 0.003 0.000 0.331 85 Q C -0.652 174.836 176.000 -0.854 0.000 1.099 85 Q CA -0.012 55.569 55.803 -0.369 0.000 1.021 85 Q CB 0.408 28.977 28.738 -0.282 0.000 1.166 85 Q HN 0.455 nan 8.270 nan 0.000 0.393 86 D N 2.024 122.040 120.400 -0.640 0.000 2.363 86 D HA 0.314 4.956 4.640 0.003 0.000 0.240 86 D C -0.460 175.254 176.300 -0.976 0.000 1.236 86 D CA 0.302 53.869 54.000 -0.721 0.000 0.927 86 D CB 0.328 40.953 40.800 -0.292 0.000 1.150 86 D HN 0.446 nan 8.370 nan 0.000 0.458 92 L N 1.849 123.095 121.223 0.038 0.000 2.661 92 L HA 0.007 4.348 4.340 0.003 0.000 0.236 92 L C 0.714 177.581 176.870 -0.006 0.000 1.176 92 L CA 1.497 56.336 54.840 -0.002 0.000 0.836 92 L CB -1.058 40.973 42.059 -0.047 0.000 0.960 92 L HN 0.570 nan 8.230 nan 0.000 0.455 93 G N 0.553 109.376 108.800 0.038 0.000 2.355 93 G HA2 0.237 4.199 3.960 0.003 0.000 0.276 93 G HA3 0.237 4.199 3.960 0.003 0.000 0.276 93 G C 0.003 174.956 174.900 0.087 0.000 1.198 93 G CA -0.524 44.609 45.100 0.056 0.000 0.876 93 G HN 0.184 nan 8.290 nan 0.000 0.478 94 I N 4.210 124.843 120.570 0.105 0.000 2.906 94 I HA 0.044 4.216 4.170 0.003 0.000 0.301 94 I C -1.144 175.096 176.117 0.205 0.000 1.221 94 I CA -1.280 60.112 61.300 0.153 0.000 1.435 94 I CB 0.809 38.920 38.000 0.185 0.000 1.345 94 I HN 0.320 nan 8.210 nan 0.000 0.558 95 P HA 0.167 nan 4.420 nan 0.000 0.278 95 P C -1.457 175.930 177.300 0.146 0.000 1.258 95 P CA -0.244 62.942 63.100 0.142 0.000 0.811 95 P CB 0.675 32.424 31.700 0.081 0.000 1.063 96 H N 2.417 121.502 119.070 0.024 0.000 2.705 96 H HA 0.269 4.827 4.556 0.003 0.000 0.291 96 H C -1.729 173.532 175.328 -0.111 0.000 1.085 96 H CA -1.779 54.206 56.048 -0.106 0.000 1.357 96 H CB 0.158 29.849 29.762 -0.119 0.000 1.419 96 H HN 0.167 nan 8.280 nan 0.000 0.462 97 P HA 0.132 nan 4.420 nan 0.000 0.260 97 P C -0.265 176.602 177.300 -0.723 0.000 1.651 97 P CA -0.407 62.371 63.100 -0.538 0.000 1.139 97 P CB 0.341 31.844 31.700 -0.329 0.000 1.756 98 A N 2.773 125.346 122.820 -0.412 0.000 2.167 98 A HA 0.217 4.538 4.320 0.003 0.000 0.220 98 A C 1.558 179.066 177.584 -0.126 0.000 1.548 98 A CA 0.836 52.788 52.037 -0.141 0.000 1.583 98 A CB -1.163 17.852 19.000 0.024 0.000 0.761 98 A HN 0.582 nan 8.150 nan 0.000 0.627 99 G N -0.504 108.184 108.800 -0.187 0.000 2.775 99 G HA2 0.124 4.086 3.960 0.003 0.000 0.198 99 G HA3 0.124 4.086 3.960 0.003 0.000 0.198 99 G C 1.306 176.137 174.900 -0.115 0.000 1.121 99 G CA 0.401 45.428 45.100 -0.123 0.000 0.686 99 G HN 0.779 nan 8.290 nan 0.000 0.782 100 L N 0.811 121.961 121.223 -0.121 0.000 2.270 100 L HA -0.110 4.232 4.340 0.003 0.000 0.217 100 L C 2.486 179.289 176.870 -0.112 0.000 1.107 100 L CA 2.425 57.215 54.840 -0.083 0.000 0.772 100 L CB -0.658 41.390 42.059 -0.018 0.000 0.902 100 L HN 0.307 nan 8.230 nan 0.000 0.439 101 K N 1.380 121.711 120.400 -0.114 0.000 2.057 101 K HA -0.132 4.190 4.320 0.003 0.000 0.206 101 K C 1.810 178.295 176.600 -0.191 0.000 1.050 101 K CA 1.522 57.716 56.287 -0.155 0.000 0.935 101 K CB -0.372 32.044 32.500 -0.139 0.000 0.715 101 K HN 0.388 nan 8.250 nan 0.000 0.439 102 K N 0.947 121.262 120.400 -0.140 0.000 2.366 102 K HA 0.054 4.375 4.320 0.003 0.000 0.198 102 K C 0.463 176.978 176.600 -0.140 0.000 1.044 102 K CA 0.335 56.547 56.287 -0.125 0.000 0.973 102 K CB 0.108 32.556 32.500 -0.087 0.000 0.767 102 K HN 0.007 nan 8.250 nan 0.000 0.475 103 K N 1.391 121.698 120.400 -0.154 0.000 2.344 103 K HA -0.062 4.260 4.320 0.003 0.000 0.260 103 K C 1.091 177.569 176.600 -0.204 0.000 0.988 103 K CA 0.324 56.516 56.287 -0.159 0.000 0.909 103 K CB 0.600 33.012 32.500 -0.147 0.000 0.968 103 K HN -0.181 nan 8.250 nan 0.000 0.505 104 K N 0.101 120.383 120.400 -0.197 0.000 2.116 104 K HA 0.000 4.322 4.320 0.003 0.000 0.203 104 K C -0.197 176.210 176.600 -0.323 0.000 1.052 104 K CA 0.981 57.146 56.287 -0.203 0.000 0.952 104 K CB 0.410 32.815 32.500 -0.159 0.000 0.729 104 K HN 0.453 nan 8.250 nan 0.000 0.446 105 S N -1.184 114.261 115.700 -0.424 0.000 2.537 105 S HA 0.529 5.000 4.470 0.003 0.000 0.271 105 S C -1.654 172.677 174.600 -0.447 0.000 1.148 105 S CA -0.988 56.847 58.200 -0.609 0.000 0.868 105 S CB 2.232 64.966 63.200 -0.777 0.000 1.115 105 S HN -0.123 nan 8.310 nan 0.000 0.461 106 V N 1.442 121.198 119.914 -0.264 0.000 3.040 106 V HA 0.820 4.942 4.120 0.003 0.000 0.312 106 V C -0.643 175.537 176.094 0.142 0.000 1.115 106 V CA -0.619 61.674 62.300 -0.011 0.000 0.998 106 V CB 2.487 34.324 31.823 0.023 0.000 1.042 106 V HN 0.952 nan 8.190 nan 0.000 0.433 107 T N 1.518 116.196 114.554 0.207 0.000 2.921 107 T HA 0.567 4.919 4.350 0.003 0.000 0.297 107 T C -0.724 174.054 174.700 0.130 0.000 1.013 107 T CA -0.443 61.757 62.100 0.167 0.000 0.990 107 T CB 1.748 70.690 68.868 0.123 0.000 1.023 107 T HN 0.398 nan 8.240 nan 0.000 0.447 108 V N 3.705 123.691 119.914 0.120 0.000 2.567 108 V HA 0.608 4.729 4.120 0.003 0.000 0.289 108 V C -0.682 175.450 176.094 0.064 0.000 1.049 108 V CA -0.808 61.562 62.300 0.117 0.000 0.969 108 V CB 1.269 33.178 31.823 0.143 0.000 0.995 108 V HN 0.606 nan 8.190 nan 0.000 0.471 109 L N 3.126 124.380 121.223 0.051 0.000 2.409 109 L HA 0.480 4.822 4.340 0.003 0.000 0.272 109 L C -0.496 176.377 176.870 0.004 0.000 0.980 109 L CA -0.272 54.575 54.840 0.011 0.000 0.826 109 L CB 1.699 43.751 42.059 -0.013 0.000 1.268 109 L HN 0.661 nan 8.230 nan 0.000 0.407 110 D N 2.203 122.596 120.400 -0.012 0.000 2.336 110 D HA 0.275 4.916 4.640 0.003 0.000 0.249 110 D C 0.563 176.836 176.300 -0.044 0.000 1.213 110 D CA 0.085 54.074 54.000 -0.019 0.000 0.870 110 D CB 1.143 41.927 40.800 -0.026 0.000 1.076 110 D HN 0.311 nan 8.370 nan 0.000 0.483 111 V N 1.828 121.701 119.914 -0.068 0.000 3.253 111 V HA 0.427 4.549 4.120 0.003 0.000 0.320 111 V C 1.670 177.594 176.094 -0.283 0.000 1.442 111 V CA 0.414 62.623 62.300 -0.151 0.000 1.097 111 V CB 0.414 32.137 31.823 -0.167 0.000 1.008 111 V HN 0.432 nan 8.190 nan 0.000 0.463 112 G N 1.769 110.490 108.800 -0.132 0.000 2.469 112 G HA2 -0.279 3.682 3.960 0.003 0.000 0.220 112 G HA3 -0.279 3.682 3.960 0.003 0.000 0.220 112 G C 0.980 175.796 174.900 -0.140 0.000 1.136 112 G CA 1.461 46.536 45.100 -0.042 0.000 0.759 112 G HN 0.613 nan 8.290 nan 0.000 0.562 113 D N 1.761 122.106 120.400 -0.093 0.000 2.157 113 D HA -0.268 4.373 4.640 0.003 0.000 0.191 113 D C 2.685 178.975 176.300 -0.015 0.000 1.004 113 D CA 1.589 55.572 54.000 -0.028 0.000 0.854 113 D CB -1.102 39.670 40.800 -0.046 0.000 0.936 113 D HN 0.387 nan 8.370 nan 0.000 0.446 114 A N 0.678 123.320 122.820 -0.296 0.000 1.954 114 A HA -0.309 4.012 4.320 0.003 0.000 0.222 114 A C 2.167 179.377 177.584 -0.624 0.000 1.199 114 A CA 2.092 53.807 52.037 -0.536 0.000 0.657 114 A CB -1.445 16.913 19.000 -1.070 0.000 0.823 114 A HN 0.328 nan 8.150 nan 0.000 0.463 115 Y N -0.315 119.753 120.300 -0.387 0.000 2.315 115 Y HA -0.182 4.370 4.550 0.003 0.000 0.288 115 Y C 2.143 178.021 175.900 -0.037 0.000 1.154 115 Y CA 0.885 58.827 58.100 -0.262 0.000 1.229 115 Y CB -1.305 37.066 38.460 -0.148 0.000 0.980 115 Y HN 0.593 nan 8.280 nan 0.000 0.540 116 F N 1.115 121.110 119.950 0.075 0.000 2.161 116 F HA -0.216 4.312 4.527 0.003 0.000 0.300 116 F C 2.179 178.038 175.800 0.098 0.000 1.089 116 F CA 1.267 59.329 58.000 0.103 0.000 1.282 116 F CB -1.080 37.962 39.000 0.071 0.000 1.010 116 F HN 0.001 nan 8.300 nan 0.000 0.485 117 S N -0.064 114.975 115.700 -1.101 0.000 2.595 117 S HA 0.114 4.586 4.470 0.003 0.000 0.235 117 S C 0.331 174.768 174.600 -0.272 0.000 0.974 117 S CA 0.182 57.821 58.200 -0.936 0.000 0.942 117 S CB -1.153 61.677 63.200 -0.616 0.000 0.766 117 S HN 0.140 nan 8.310 nan 0.000 0.536 118 V N 3.984 123.844 119.914 -0.089 0.000 2.409 118 V HA 0.461 4.583 4.120 0.003 0.000 0.291 118 V C -2.197 173.927 176.094 0.050 0.000 1.020 118 V CA -2.400 59.931 62.300 0.052 0.000 0.848 118 V CB 1.657 33.602 31.823 0.202 0.000 0.990 118 V HN 0.145 nan 8.190 nan 0.000 0.430 119 P HA 0.216 nan 4.420 nan 0.000 0.272 119 P C -0.835 176.504 177.300 0.066 0.000 1.240 119 P CA -0.257 62.873 63.100 0.051 0.000 0.791 119 P CB 1.680 33.403 31.700 0.038 0.000 0.978 120 L N 0.921 122.183 121.223 0.065 0.000 2.365 120 L HA 0.396 4.738 4.340 0.003 0.000 0.273 120 L C -0.003 176.907 176.870 0.067 0.000 1.000 120 L CA -0.960 53.915 54.840 0.058 0.000 0.819 120 L CB 1.582 43.657 42.059 0.028 0.000 1.284 120 L HN 0.255 nan 8.230 nan 0.000 0.418 121 D N 2.651 123.096 120.400 0.075 0.000 2.648 121 D HA -0.144 4.498 4.640 0.003 0.000 0.229 121 D C 0.916 177.269 176.300 0.088 0.000 1.119 121 D CA 0.672 54.723 54.000 0.085 0.000 0.850 121 D CB 1.183 42.046 40.800 0.104 0.000 1.169 121 D HN 0.587 nan 8.370 nan 0.000 0.489 122 E N 1.791 122.027 120.200 0.060 0.000 2.209 122 E HA -0.146 4.206 4.350 0.003 0.000 0.196 122 E C 0.940 177.551 176.600 0.017 0.000 0.993 122 E CA 1.098 57.520 56.400 0.037 0.000 0.819 122 E CB 0.187 29.904 29.700 0.029 0.000 0.745 122 E HN 0.491 nan 8.360 nan 0.000 0.477 123 D N -1.248 119.177 120.400 0.042 0.000 2.347 123 D HA -0.070 4.571 4.640 0.003 0.000 0.213 123 D C 1.129 177.406 176.300 -0.038 0.000 0.985 123 D CA 0.385 54.393 54.000 0.014 0.000 0.879 123 D CB 0.090 40.928 40.800 0.065 0.000 0.919 123 D HN 0.203 nan 8.370 nan 0.000 0.526 124 F N 1.596 121.460 119.950 -0.143 0.000 2.505 124 F HA 0.135 4.664 4.527 0.003 0.000 0.289 124 F C 2.117 177.705 175.800 -0.354 0.000 1.101 124 F CA 0.125 58.001 58.000 -0.205 0.000 1.446 124 F CB 0.218 39.209 39.000 -0.016 0.000 1.123 124 F HN -0.305 nan 8.300 nan 0.000 0.564 125 R N 1.291 121.712 120.500 -0.130 0.000 2.178 125 R HA -0.277 4.064 4.340 0.003 0.000 0.257 125 R C 2.192 178.345 176.300 -0.246 0.000 1.163 125 R CA 2.270 58.292 56.100 -0.130 0.000 0.981 125 R CB -0.836 29.451 30.300 -0.021 0.000 0.878 125 R HN 0.404 nan 8.270 nan 0.000 0.454 126 K N -0.032 120.117 120.400 -0.418 0.000 2.113 126 K HA -0.216 4.106 4.320 0.003 0.000 0.208 126 K C 1.531 177.928 176.600 -0.337 0.000 1.047 126 K CA 1.864 57.948 56.287 -0.337 0.000 0.928 126 K CB -0.490 31.783 32.500 -0.378 0.000 0.716 126 K HN 0.273 nan 8.250 nan 0.000 0.446 127 Y N 2.699 122.670 120.300 -0.548 0.000 2.439 127 Y HA -0.058 4.494 4.550 0.003 0.000 0.292 127 Y C 2.539 178.296 175.900 -0.240 0.000 1.130 127 Y CA 1.152 58.863 58.100 -0.649 0.000 1.254 127 Y CB -1.101 36.730 38.460 -1.049 0.000 1.000 127 Y HN 0.287 nan 8.280 nan 0.000 0.554 128 T N -1.734 112.807 114.554 -0.020 0.000 3.160 128 T HA 0.303 4.655 4.350 0.003 0.000 0.257 128 T C 1.013 175.987 174.700 0.457 0.000 1.147 128 T CA 0.201 62.459 62.100 0.265 0.000 1.064 128 T CB -0.791 68.187 68.868 0.183 0.000 0.949 128 T HN 0.267 nan 8.240 nan 0.000 0.526 129 A N 2.019 125.036 122.820 0.328 0.000 2.580 129 A HA 0.458 4.780 4.320 0.003 0.000 0.244 129 A C 0.065 177.880 177.584 0.386 0.000 1.045 129 A CA -0.297 51.944 52.037 0.341 0.000 0.761 129 A CB -0.886 18.253 19.000 0.232 0.000 0.962 129 A HN 0.765 nan 8.150 nan 0.000 0.512 130 F N 0.079 120.088 119.950 0.098 0.000 2.588 130 F HA 0.836 5.365 4.527 0.003 0.000 0.314 130 F C -0.231 175.572 175.800 0.004 0.000 1.069 130 F CA -0.822 57.191 58.000 0.021 0.000 0.931 130 F CB 1.887 40.890 39.000 0.005 0.000 1.260 130 F HN 0.300 nan 8.300 nan 0.000 0.465 131 T N 3.327 117.808 114.554 -0.122 0.000 2.848 131 T HA 0.496 4.848 4.350 0.003 0.000 0.285 131 T C -0.488 174.119 174.700 -0.156 0.000 0.995 131 T CA -0.476 61.472 62.100 -0.253 0.000 0.970 131 T CB 1.548 70.309 68.868 -0.178 0.000 0.976 131 T HN 0.550 nan 8.240 nan 0.000 0.441 132 I N 5.938 126.386 120.570 -0.202 0.000 2.291 132 I HA 0.255 4.426 4.170 0.003 0.000 0.292 132 I C -1.907 174.144 176.117 -0.110 0.000 1.064 132 I CA -2.271 58.969 61.300 -0.099 0.000 1.269 132 I CB 0.937 38.898 38.000 -0.066 0.000 1.418 132 I HN 0.282 nan 8.210 nan 0.000 0.485 133 P HA 0.076 nan 4.420 nan 0.000 0.274 133 P C -0.553 176.709 177.300 -0.064 0.000 1.231 133 P CA -0.264 62.793 63.100 -0.071 0.000 0.790 133 P CB 1.235 32.905 31.700 -0.049 0.000 0.951 134 S N 2.766 118.429 115.700 -0.063 0.000 2.451 134 S HA 0.379 4.851 4.470 0.003 0.000 0.301 134 S C 0.532 175.105 174.600 -0.045 0.000 1.116 134 S CA -0.955 57.212 58.200 -0.056 0.000 1.093 134 S CB 0.279 63.444 63.200 -0.059 0.000 1.017 134 S HN 0.232 nan 8.310 nan 0.000 0.482 135 I N 3.014 123.559 120.570 -0.042 0.000 2.906 135 I HA -0.046 4.126 4.170 0.003 0.000 0.302 135 I C 1.370 177.468 176.117 -0.032 0.000 1.220 135 I CA 0.831 62.110 61.300 -0.036 0.000 1.441 135 I CB -1.214 36.766 38.000 -0.034 0.000 1.336 135 I HN 1.128 nan 8.210 nan 0.000 0.565 136 N N 4.946 123.629 118.700 -0.028 0.000 2.714 136 N HA -0.274 4.468 4.740 0.003 0.000 0.250 136 N C 0.110 175.604 175.510 -0.027 0.000 1.117 136 N CA 1.145 54.180 53.050 -0.025 0.000 0.719 136 N CB -0.884 37.590 38.487 -0.022 0.000 1.081 136 N HN 0.801 nan 8.380 nan 0.000 0.557 137 N N -1.257 117.424 118.700 -0.032 0.000 2.727 137 N HA -0.218 4.524 4.740 0.003 0.000 0.249 137 N C 0.234 175.723 175.510 -0.035 0.000 1.048 137 N CA 1.323 54.352 53.050 -0.035 0.000 0.714 137 N CB -1.017 37.451 38.487 -0.031 0.000 0.959 137 N HN 0.740 nan 8.380 nan 0.000 0.544 138 E N -0.439 119.739 120.200 -0.036 0.000 2.072 138 E HA -0.094 4.258 4.350 0.003 0.000 0.191 138 E C 1.286 177.863 176.600 -0.039 0.000 0.985 138 E CA 1.497 57.877 56.400 -0.034 0.000 0.801 138 E CB 0.083 29.763 29.700 -0.033 0.000 0.750 138 E HN 0.674 nan 8.360 nan 0.000 0.452 139 T N -1.577 112.949 114.554 -0.047 0.000 2.887 139 T HA 0.455 4.807 4.350 0.003 0.000 0.292 139 T C -2.837 171.824 174.700 -0.064 0.000 1.087 139 T CA -2.316 59.751 62.100 -0.055 0.000 1.009 139 T CB 2.161 70.993 68.868 -0.061 0.000 1.203 139 T HN -0.317 nan 8.240 nan 0.000 0.518 140 P HA 0.413 nan 4.420 nan 0.000 0.282 140 P C 0.463 177.702 177.300 -0.101 0.000 1.286 140 P CA -0.235 62.816 63.100 -0.082 0.000 0.777 140 P CB -0.110 31.538 31.700 -0.087 0.000 1.184 141 G N -0.719 108.011 108.800 -0.116 0.000 2.616 141 G HA2 0.453 4.415 3.960 0.003 0.000 0.268 141 G HA3 0.453 4.415 3.960 0.003 0.000 0.268 141 G C -0.557 174.223 174.900 -0.201 0.000 1.213 141 G CA -0.696 44.318 45.100 -0.142 0.000 0.926 141 G HN 0.374 nan 8.290 nan 0.000 0.523 142 I N 0.632 121.048 120.570 -0.256 0.000 2.306 142 I HA 0.315 4.487 4.170 0.003 0.000 0.288 142 I C 0.520 176.287 176.117 -0.583 0.000 1.036 142 I CA -0.576 60.484 61.300 -0.400 0.000 1.221 142 I CB 0.809 38.561 38.000 -0.414 0.000 1.385 142 I HN 0.465 nan 8.210 nan 0.000 0.472 143 R N 5.195 125.355 120.500 -0.567 0.000 2.346 143 R HA 0.603 4.945 4.340 0.003 0.000 0.311 143 R C -1.550 174.363 176.300 -0.645 0.000 0.983 143 R CA -0.506 55.240 56.100 -0.589 0.000 0.880 143 R CB 1.201 31.304 30.300 -0.328 0.000 1.100 143 R HN 0.362 nan 8.270 nan 0.000 0.453 144 Y N 0.661 120.596 120.300 -0.608 0.000 2.914 144 Y HA 0.486 5.037 4.550 0.003 0.000 0.324 144 Y C 0.289 176.155 175.900 -0.058 0.000 1.280 144 Y CA -0.907 56.987 58.100 -0.343 0.000 1.133 144 Y CB 1.446 39.708 38.460 -0.330 0.000 1.395 144 Y HN 0.624 nan 8.280 nan 0.000 0.645 145 Q N -1.196 118.839 119.800 0.391 0.000 2.685 145 Q HA 0.379 4.721 4.340 0.003 0.000 0.301 145 Q C -2.226 173.954 176.000 0.300 0.000 0.924 145 Q CA -0.843 55.170 55.803 0.351 0.000 0.755 145 Q CB 2.480 31.329 28.738 0.184 0.000 1.470 145 Q HN 0.614 nan 8.270 nan 0.000 0.434 146 Y N 0.591 120.981 120.300 0.150 0.000 2.377 146 Y HA 0.319 4.871 4.550 0.003 0.000 0.339 146 Y C 0.279 176.200 175.900 0.035 0.000 1.011 146 Y CA -0.038 58.106 58.100 0.075 0.000 1.093 146 Y CB 1.598 40.066 38.460 0.014 0.000 1.201 146 Y HN 0.680 nan 8.280 nan 0.000 0.455 147 N N 0.518 119.337 118.700 0.198 0.000 2.294 147 N HA 0.088 4.830 4.740 0.003 0.000 0.186 147 N C -0.217 175.374 175.510 0.136 0.000 1.107 147 N CA 0.154 53.280 53.050 0.127 0.000 0.884 147 N CB 0.865 39.402 38.487 0.083 0.000 1.030 147 N HN 0.357 nan 8.380 nan 0.000 0.482 148 V N -1.935 118.107 119.914 0.213 0.000 3.352 148 V HA 0.486 4.607 4.120 0.003 0.000 0.299 148 V C -0.173 176.004 176.094 0.139 0.000 1.228 148 V CA -1.183 61.225 62.300 0.180 0.000 1.017 148 V CB 0.761 32.716 31.823 0.220 0.000 1.237 148 V HN -0.112 nan 8.190 nan 0.000 0.472 149 L N 3.210 124.501 121.223 0.114 0.000 2.315 149 L HA 0.425 4.767 4.340 0.003 0.000 0.283 149 L C -2.208 174.630 176.870 -0.053 0.000 1.089 149 L CA -1.365 53.490 54.840 0.026 0.000 0.833 149 L CB 1.016 43.141 42.059 0.109 0.000 1.170 149 L HN 0.558 nan 8.230 nan 0.000 0.442 150 P HA 0.155 nan 4.420 nan 0.000 0.282 150 P C -0.982 176.188 177.300 -0.217 0.000 1.249 150 P CA -0.638 62.073 63.100 -0.649 0.000 0.806 150 P CB 1.055 31.801 31.700 -1.589 0.000 0.984 151 Q N 0.352 120.173 119.800 0.034 0.000 2.454 151 Q HA 0.323 4.665 4.340 0.003 0.000 0.247 151 Q C 1.249 177.353 176.000 0.174 0.000 1.028 151 Q CA 0.550 56.435 55.803 0.137 0.000 0.910 151 Q CB -0.051 28.801 28.738 0.190 0.000 1.276 151 Q HN 0.859 nan 8.270 nan 0.000 0.489 152 G N 0.445 109.351 108.800 0.176 0.000 2.184 152 G HA2 -0.275 3.687 3.960 0.003 0.000 0.264 152 G HA3 -0.275 3.687 3.960 0.003 0.000 0.264 152 G C -0.611 174.496 174.900 0.346 0.000 0.975 152 G CA 0.398 45.669 45.100 0.284 0.000 0.642 152 G HN 0.643 nan 8.290 nan 0.000 0.536 153 W N 1.946 123.165 121.300 -0.134 0.000 2.496 153 W HA 0.634 5.295 4.660 0.003 0.000 0.327 153 W C 1.441 177.797 176.519 -0.271 0.000 1.086 153 W CA -0.819 56.333 57.345 -0.322 0.000 1.222 153 W CB 0.935 29.974 29.460 -0.702 0.000 1.304 153 W HN 0.136 nan 8.180 nan 0.000 0.547 154 K N 2.555 122.600 120.400 -0.591 0.000 2.031 154 K HA -0.001 4.321 4.320 0.003 0.000 0.205 154 K C 1.767 177.767 176.600 -1.001 0.000 1.049 154 K CA 1.609 57.538 56.287 -0.598 0.000 0.939 154 K CB -0.884 31.432 32.500 -0.306 0.000 0.717 154 K HN 0.645 nan 8.250 nan 0.000 0.438 155 G N 0.846 108.451 108.800 -1.991 0.000 2.532 155 G HA2 -0.265 3.697 3.960 0.003 0.000 0.222 155 G HA3 -0.265 3.697 3.960 0.003 0.000 0.222 155 G C 1.251 175.401 174.900 -1.251 0.000 1.102 155 G CA 1.041 44.884 45.100 -2.096 0.000 0.742 155 G HN 0.385 nan 8.290 nan 0.000 0.577 156 S N 1.580 116.759 115.700 -0.869 0.000 2.343 156 S HA -0.057 4.415 4.470 0.003 0.000 0.212 156 S C 0.226 174.541 174.600 -0.474 0.000 1.033 156 S CA 1.386 59.199 58.200 -0.645 0.000 1.004 156 S CB -0.955 61.550 63.200 -1.157 0.000 0.977 156 S HN 0.373 nan 8.310 nan 0.000 0.427 157 P HA -0.109 nan 4.420 nan 0.000 0.221 157 P C 0.948 178.237 177.300 -0.019 0.000 1.141 157 P CA 1.483 64.638 63.100 0.091 0.000 0.794 157 P CB -0.114 31.623 31.700 0.060 0.000 0.764 158 A N 0.064 122.717 122.820 -0.279 0.000 1.872 158 A HA -0.068 4.254 4.320 0.003 0.000 0.214 158 A C 2.341 179.767 177.584 -0.264 0.000 1.187 158 A CA 1.030 52.851 52.037 -0.361 0.000 0.614 158 A CB -1.257 17.245 19.000 -0.829 0.000 0.826 158 A HN 0.119 nan 8.150 nan 0.000 0.442 159 I N -2.162 118.250 120.570 -0.265 0.000 2.353 159 I HA -0.119 4.053 4.170 0.003 0.000 0.248 159 I C 1.703 177.841 176.117 0.036 0.000 1.119 159 I CA 1.012 62.239 61.300 -0.122 0.000 1.417 159 I CB -0.121 37.820 38.000 -0.099 0.000 1.078 159 I HN 0.351 nan 8.210 nan 0.000 0.421 160 F N 1.349 121.287 119.950 -0.021 0.000 2.757 160 F HA 0.058 4.587 4.527 0.003 0.000 0.292 160 F C 1.865 177.657 175.800 -0.013 0.000 1.204 160 F CA -0.016 58.004 58.000 0.034 0.000 1.417 160 F CB -0.145 38.965 39.000 0.184 0.000 1.001 160 F HN -0.017 nan 8.300 nan 0.000 0.508 161 Q N 0.176 119.978 119.800 0.002 0.000 2.061 161 Q HA -0.102 4.240 4.340 0.003 0.000 0.195 161 Q C 2.433 178.353 176.000 -0.133 0.000 0.967 161 Q CA 2.130 57.909 55.803 -0.039 0.000 0.829 161 Q CB -0.338 28.378 28.738 -0.038 0.000 0.900 161 Q HN 0.409 nan 8.270 nan 0.000 0.450 162 S N -0.460 115.154 115.700 -0.143 0.000 2.372 162 S HA -0.216 4.256 4.470 0.003 0.000 0.227 162 S C 2.144 176.596 174.600 -0.246 0.000 1.044 162 S CA 1.737 59.845 58.200 -0.154 0.000 1.050 162 S CB -0.864 62.262 63.200 -0.123 0.000 0.901 162 S HN 0.310 nan 8.310 nan 0.000 0.447 163 S N 1.068 116.515 115.700 -0.422 0.000 2.428 163 S HA 0.184 4.656 4.470 0.003 0.000 0.230 163 S C 1.836 176.061 174.600 -0.624 0.000 1.014 163 S CA 0.922 58.750 58.200 -0.619 0.000 0.957 163 S CB -0.322 62.250 63.200 -1.048 0.000 0.784 163 S HN 0.297 nan 8.310 nan 0.000 0.499 164 M N 1.953 121.270 119.600 -0.473 0.000 2.254 164 M HA -0.051 4.431 4.480 0.003 0.000 0.265 164 M C 2.391 178.565 176.300 -0.210 0.000 1.066 164 M CA 1.429 56.585 55.300 -0.241 0.000 1.123 164 M CB -1.781 30.802 32.600 -0.028 0.000 1.388 164 M HN 0.532 nan 8.290 nan 0.000 0.425 165 T N -1.612 112.833 114.554 -0.182 0.000 2.668 165 T HA -0.124 4.228 4.350 0.003 0.000 0.262 165 T C 1.882 176.483 174.700 -0.164 0.000 1.045 165 T CA 0.988 63.010 62.100 -0.131 0.000 1.152 165 T CB -0.408 68.404 68.868 -0.092 0.000 0.864 165 T HN 0.288 nan 8.240 nan 0.000 0.419 166 K N 1.026 121.311 120.400 -0.192 0.000 2.059 166 K HA -0.101 4.221 4.320 0.003 0.000 0.212 166 K C 2.350 178.790 176.600 -0.266 0.000 1.050 166 K CA 1.969 58.151 56.287 -0.175 0.000 0.927 166 K CB -0.649 31.749 32.500 -0.170 0.000 0.714 166 K HN 0.429 nan 8.250 nan 0.000 0.447 167 I N 0.874 121.142 120.570 -0.503 0.000 2.286 167 I HA -0.283 3.888 4.170 0.003 0.000 0.248 167 I C 2.221 178.075 176.117 -0.438 0.000 1.115 167 I CA 1.257 62.109 61.300 -0.748 0.000 1.392 167 I CB -0.176 37.307 38.000 -0.861 0.000 1.065 167 I HN 0.144 nan 8.210 nan 0.000 0.418 168 L N 0.194 121.242 121.223 -0.291 0.000 2.202 168 L HA -0.087 4.255 4.340 0.003 0.000 0.205 168 L C 2.635 179.443 176.870 -0.103 0.000 1.083 168 L CA 0.599 55.317 54.840 -0.202 0.000 0.790 168 L CB -0.622 41.362 42.059 -0.124 0.000 0.942 168 L HN 0.285 nan 8.230 nan 0.000 0.452 169 E N 1.266 121.422 120.200 -0.073 0.000 2.108 169 E HA -0.272 4.080 4.350 0.003 0.000 0.203 169 E C -0.855 175.750 176.600 0.010 0.000 1.022 169 E CA 1.536 57.922 56.400 -0.023 0.000 0.823 169 E CB -1.735 27.954 29.700 -0.018 0.000 0.744 169 E HN 0.323 nan 8.360 nan 0.000 0.456 170 P HA -0.116 nan 4.420 nan 0.000 0.224 170 P C 0.645 178.032 177.300 0.146 0.000 1.142 170 P CA 1.100 64.273 63.100 0.121 0.000 0.778 170 P CB -0.147 31.710 31.700 0.262 0.000 0.764 171 F N -1.288 118.579 119.950 -0.139 0.000 2.557 171 F HA 0.232 4.761 4.527 0.003 0.000 0.278 171 F C 2.194 177.953 175.800 -0.068 0.000 1.051 171 F CA 0.266 58.197 58.000 -0.115 0.000 1.357 171 F CB 0.026 38.880 39.000 -0.244 0.000 1.104 171 F HN -0.398 nan 8.300 nan 0.000 0.654 172 R N 0.384 120.920 120.500 0.060 0.000 2.082 172 R HA -0.166 4.175 4.340 0.003 0.000 0.234 172 R C 2.085 178.350 176.300 -0.058 0.000 1.136 172 R CA 1.688 57.786 56.100 -0.004 0.000 0.935 172 R CB -0.372 29.936 30.300 0.013 0.000 0.842 172 R HN -0.032 nan 8.270 nan 0.000 0.430 173 K N 0.596 120.977 120.400 -0.032 0.000 2.103 173 K HA -0.168 4.154 4.320 0.003 0.000 0.207 173 K C 2.047 178.611 176.600 -0.059 0.000 1.048 173 K CA 1.292 57.560 56.287 -0.033 0.000 0.930 173 K CB -0.309 32.187 32.500 -0.007 0.000 0.716 173 K HN 0.079 nan 8.250 nan 0.000 0.444 174 Q N 1.006 120.756 119.800 -0.083 0.000 1.917 174 Q HA -0.084 4.258 4.340 0.003 0.000 0.205 174 Q C -0.430 175.456 176.000 -0.190 0.000 0.988 174 Q CA 1.650 57.378 55.803 -0.125 0.000 0.851 174 Q CB -0.463 28.182 28.738 -0.154 0.000 0.916 174 Q HN 0.270 nan 8.270 nan 0.000 0.424 175 N N 1.464 119.962 118.700 -0.337 0.000 2.462 175 N HA 0.221 4.962 4.740 0.003 0.000 0.242 175 N C -2.290 173.108 175.510 -0.187 0.000 1.010 175 N CA -1.250 51.622 53.050 -0.296 0.000 0.939 175 N CB 1.328 39.541 38.487 -0.458 0.000 1.127 175 N HN 0.146 nan 8.380 nan 0.000 0.509 176 P HA 0.059 nan 4.420 nan 0.000 0.267 176 P C -0.042 177.222 177.300 -0.060 0.000 1.289 176 P CA 0.258 63.314 63.100 -0.074 0.000 0.866 176 P CB 0.359 32.025 31.700 -0.057 0.000 1.309 177 D N -0.530 119.829 120.400 -0.068 0.000 2.340 177 D HA 0.031 4.673 4.640 0.003 0.000 0.220 177 D C 0.304 176.580 176.300 -0.041 0.000 1.039 177 D CA 0.257 54.226 54.000 -0.052 0.000 0.866 177 D CB 0.372 41.141 40.800 -0.051 0.000 0.913 177 D HN 0.206 nan 8.370 nan 0.000 0.523 178 I N 1.063 121.610 120.570 -0.038 0.000 2.533 178 I HA 0.202 4.374 4.170 0.003 0.000 0.290 178 I C -0.657 175.472 176.117 0.021 0.000 1.056 178 I CA -1.188 60.114 61.300 0.004 0.000 1.057 178 I CB 2.659 40.675 38.000 0.026 0.000 1.240 178 I HN -0.287 nan 8.210 nan 0.000 0.423 179 V N 6.423 126.357 119.914 0.034 0.000 2.472 179 V HA 0.477 4.599 4.120 0.003 0.000 0.290 179 V C -0.359 175.792 176.094 0.095 0.000 1.037 179 V CA -0.628 61.697 62.300 0.042 0.000 0.908 179 V CB 1.876 33.701 31.823 0.004 0.000 0.985 179 V HN 0.387 nan 8.190 nan 0.000 0.454 180 I N 4.397 125.032 120.570 0.108 0.000 2.411 180 I HA 0.400 4.572 4.170 0.003 0.000 0.284 180 I C -0.749 175.475 176.117 0.178 0.000 1.012 180 I CA -0.394 60.984 61.300 0.131 0.000 1.119 180 I CB 1.189 39.252 38.000 0.105 0.000 1.261 180 I HN 0.687 nan 8.210 nan 0.000 0.448 181 Y N 5.979 126.316 120.300 0.063 0.000 2.393 181 Y HA 0.536 5.087 4.550 0.003 0.000 0.341 181 Y C -0.347 175.630 175.900 0.128 0.000 0.988 181 Y CA -0.599 57.550 58.100 0.081 0.000 1.078 181 Y CB 1.311 39.821 38.460 0.084 0.000 1.203 181 Y HN 0.542 nan 8.280 nan 0.000 0.453 182 Q N 7.275 126.742 119.800 -0.556 0.000 2.394 182 Q HA 0.198 4.540 4.340 0.003 0.000 0.259 182 Q C -2.224 173.472 176.000 -0.506 0.000 1.021 182 Q CA -0.710 54.843 55.803 -0.418 0.000 0.805 182 Q CB 0.978 29.645 28.738 -0.119 0.000 1.226 182 Q HN 0.896 nan 8.270 nan 0.000 0.476 183 Y N 6.887 126.873 120.300 -0.522 0.000 2.342 183 Y HA 0.186 4.738 4.550 0.003 0.000 0.338 183 Y C 0.637 176.554 175.900 0.028 0.000 0.965 183 Y CA -0.668 57.304 58.100 -0.213 0.000 1.159 183 Y CB 0.679 39.094 38.460 -0.074 0.000 1.157 183 Y HN 0.844 nan 8.280 nan 0.000 0.486 184 M N 2.095 121.435 119.600 -0.434 0.000 7.319 184 M HA -0.430 4.051 4.480 0.003 0.000 0.292 184 M C 0.476 176.785 176.300 0.014 0.000 0.480 184 M CA 2.250 57.374 55.300 -0.294 0.000 1.311 184 M CB -1.542 30.813 32.600 -0.408 0.000 0.421 184 M HN 0.728 nan 8.290 nan 0.000 0.545 185 D N 0.709 121.166 120.400 0.094 0.000 2.354 185 D HA 0.165 4.807 4.640 0.003 0.000 0.209 185 D C 0.179 176.533 176.300 0.089 0.000 1.015 185 D CA 0.465 54.569 54.000 0.174 0.000 0.867 185 D CB 0.129 41.026 40.800 0.162 0.000 0.933 185 D HN 0.412 nan 8.370 nan 0.000 0.520 186 D N 0.267 120.731 120.400 0.106 0.000 2.388 186 D HA 0.338 4.980 4.640 0.003 0.000 0.254 186 D C -0.374 175.949 176.300 0.039 0.000 1.111 186 D CA -0.390 53.673 54.000 0.105 0.000 0.993 186 D CB 2.096 43.041 40.800 0.243 0.000 1.118 186 D HN -0.131 nan 8.370 nan 0.000 0.502 187 L N 1.016 122.266 121.223 0.044 0.000 2.441 187 L HA 0.231 4.572 4.340 0.003 0.000 0.270 187 L C -1.111 175.804 176.870 0.075 0.000 0.973 187 L CA -0.454 54.395 54.840 0.015 0.000 0.842 187 L CB 1.452 43.508 42.059 -0.005 0.000 1.239 187 L HN 0.500 nan 8.230 nan 0.000 0.406 188 C N 3.876 123.240 119.300 0.107 0.000 2.285 188 C HA 0.721 5.183 4.460 0.003 0.000 0.335 188 C C 0.151 175.243 174.990 0.170 0.000 1.267 188 C CA -1.036 58.096 59.018 0.189 0.000 1.762 188 C CB 0.537 28.468 27.740 0.318 0.000 2.365 188 C HN 0.465 nan 8.230 nan 0.000 0.527 189 V N 3.489 123.494 119.914 0.153 0.000 2.409 189 V HA 0.808 4.930 4.120 0.003 0.000 0.291 189 V C 0.537 176.747 176.094 0.194 0.000 1.020 189 V CA 0.016 62.413 62.300 0.160 0.000 0.848 189 V CB 1.526 33.429 31.823 0.133 0.000 0.990 189 V HN 1.082 nan 8.190 nan 0.000 0.430 190 G N 2.936 111.820 108.800 0.141 0.000 2.566 190 G HA2 0.785 4.747 3.960 0.003 0.000 0.311 190 G HA3 0.785 4.747 3.960 0.003 0.000 0.311 190 G C -0.690 174.222 174.900 0.020 0.000 1.322 190 G CA -0.286 44.843 45.100 0.049 0.000 0.969 190 G HN 0.971 nan 8.290 nan 0.000 0.490 191 S N -0.050 115.592 115.700 -0.096 0.000 2.565 191 S HA 0.431 4.903 4.470 0.003 0.000 0.269 191 S C -0.583 173.910 174.600 -0.178 0.000 1.153 191 S CA -0.728 57.428 58.200 -0.074 0.000 0.835 191 S CB 1.943 65.186 63.200 0.073 0.000 1.122 191 S HN 0.388 nan 8.310 nan 0.000 0.462 192 D N 0.771 121.107 120.400 -0.107 0.000 2.350 192 D HA 0.213 4.854 4.640 0.003 0.000 0.213 192 D C 0.399 176.654 176.300 -0.074 0.000 1.031 192 D CA -0.217 53.720 54.000 -0.106 0.000 0.861 192 D CB -0.047 40.710 40.800 -0.072 0.000 0.926 192 D HN 0.259 nan 8.370 nan 0.000 0.520 193 L N 2.024 123.223 121.223 -0.041 0.000 2.529 193 L HA 0.042 4.384 4.340 0.003 0.000 0.287 193 L C 1.181 178.054 176.870 0.005 0.000 1.241 193 L CA 0.288 55.133 54.840 0.007 0.000 0.857 193 L CB -0.273 41.826 42.059 0.066 0.000 1.113 193 L HN 0.259 nan 8.230 nan 0.000 0.504 194 E N 1.840 122.055 120.200 0.026 0.000 2.425 194 E HA -0.022 4.330 4.350 0.003 0.000 0.258 194 E C 1.243 177.886 176.600 0.071 0.000 1.151 194 E CA -0.082 56.339 56.400 0.036 0.000 0.958 194 E CB 0.419 30.139 29.700 0.035 0.000 0.968 194 E HN 0.474 nan 8.360 nan 0.000 0.451 195 I N 1.931 122.548 120.570 0.079 0.000 2.132 195 I HA -0.326 3.846 4.170 0.003 0.000 0.238 195 I C 1.849 178.034 176.117 0.113 0.000 1.012 195 I CA 3.046 64.411 61.300 0.108 0.000 1.288 195 I CB -0.883 37.172 38.000 0.093 0.000 0.997 195 I HN 0.743 nan 8.210 nan 0.000 0.402 196 G N -1.080 107.768 108.800 0.080 0.000 2.402 196 G HA2 -0.227 3.734 3.960 0.003 0.000 0.216 196 G HA3 -0.227 3.734 3.960 0.003 0.000 0.216 196 G C 1.472 176.415 174.900 0.072 0.000 1.162 196 G CA 0.776 45.916 45.100 0.066 0.000 0.777 196 G HN 0.666 nan 8.290 nan 0.000 0.539 197 Q N -0.736 119.112 119.800 0.079 0.000 2.364 197 Q HA -0.090 4.252 4.340 0.003 0.000 0.209 197 Q C 2.082 178.156 176.000 0.124 0.000 0.977 197 Q CA 1.250 57.103 55.803 0.082 0.000 0.885 197 Q CB -0.100 28.677 28.738 0.065 0.000 0.941 197 Q HN 0.716 nan 8.270 nan 0.000 0.464 198 H N 0.833 119.921 119.070 0.030 0.000 2.300 198 H HA 0.130 4.688 4.556 0.003 0.000 0.312 198 H C 1.842 177.197 175.328 0.045 0.000 1.057 198 H CA 1.097 57.165 56.048 0.033 0.000 1.380 198 H CB 0.218 29.985 29.762 0.009 0.000 1.424 198 H HN -0.052 nan 8.280 nan 0.000 0.534 199 R N -0.174 120.303 120.500 -0.038 0.000 2.133 199 R HA -0.153 4.189 4.340 0.003 0.000 0.247 199 R C 2.288 178.548 176.300 -0.067 0.000 1.151 199 R CA 2.021 58.060 56.100 -0.102 0.000 0.971 199 R CB -0.600 29.700 30.300 0.000 0.000 0.866 199 R HN 0.622 nan 8.270 nan 0.000 0.447 200 T N -0.660 113.888 114.554 -0.008 0.000 2.737 200 T HA -0.105 4.247 4.350 0.003 0.000 0.265 200 T C 1.839 176.555 174.700 0.027 0.000 1.038 200 T CA 0.966 63.075 62.100 0.014 0.000 1.144 200 T CB -0.125 68.765 68.868 0.036 0.000 0.866 200 T HN -0.004 nan 8.240 nan 0.000 0.434 201 K N 0.753 121.184 120.400 0.053 0.000 2.103 201 K HA 0.043 4.365 4.320 0.003 0.000 0.207 201 K C 2.135 178.791 176.600 0.093 0.000 1.048 201 K CA 0.850 57.227 56.287 0.151 0.000 0.930 201 K CB -0.681 31.938 32.500 0.198 0.000 0.716 201 K HN 0.329 nan 8.250 nan 0.000 0.444 202 I N 0.727 121.257 120.570 -0.067 0.000 2.099 202 I HA -0.248 3.924 4.170 0.003 0.000 0.239 202 I C 2.150 178.202 176.117 -0.108 0.000 1.066 202 I CA 1.459 62.676 61.300 -0.137 0.000 1.324 202 I CB -1.086 36.784 38.000 -0.216 0.000 1.037 202 I HN 0.257 nan 8.210 nan 0.000 0.401 203 E N 1.309 121.469 120.200 -0.067 0.000 2.086 203 E HA -0.251 4.101 4.350 0.003 0.000 0.200 203 E C 2.076 178.653 176.600 -0.037 0.000 1.012 203 E CA 1.735 58.109 56.400 -0.043 0.000 0.812 203 E CB -0.129 29.560 29.700 -0.018 0.000 0.743 203 E HN 0.462 nan 8.360 nan 0.000 0.453 204 E N -0.153 120.044 120.200 -0.006 0.000 2.085 204 E HA -0.211 4.141 4.350 0.003 0.000 0.194 204 E C 2.289 178.834 176.600 -0.092 0.000 0.994 204 E CA 1.183 57.599 56.400 0.026 0.000 0.801 204 E CB -0.265 29.540 29.700 0.174 0.000 0.743 204 E HN 0.315 nan 8.360 nan 0.000 0.453 205 L N 0.853 121.894 121.223 -0.304 0.000 2.093 205 L HA -0.178 4.164 4.340 0.003 0.000 0.208 205 L C 2.502 179.234 176.870 -0.231 0.000 1.085 205 L CA 1.137 55.648 54.840 -0.548 0.000 0.755 205 L CB -0.025 41.602 42.059 -0.719 0.000 0.904 205 L HN 0.040 nan 8.230 nan 0.000 0.435 206 R N -0.780 119.635 120.500 -0.142 0.000 2.083 206 R HA -0.230 4.111 4.340 0.003 0.000 0.237 206 R C 2.261 178.546 176.300 -0.025 0.000 1.137 206 R CA 1.758 57.814 56.100 -0.073 0.000 0.951 206 R CB -0.408 29.860 30.300 -0.054 0.000 0.851 206 R HN 0.397 nan 8.270 nan 0.000 0.434 207 Q N -0.230 119.560 119.800 -0.017 0.000 2.014 207 Q HA -0.225 4.117 4.340 0.003 0.000 0.207 207 Q C 1.913 177.947 176.000 0.056 0.000 0.993 207 Q CA 1.971 57.782 55.803 0.013 0.000 0.850 207 Q CB -0.329 28.413 28.738 0.006 0.000 0.916 207 Q HN 0.458 nan 8.270 nan 0.000 0.417 208 H N -0.855 118.196 119.070 -0.032 0.000 2.357 208 H HA -0.182 4.376 4.556 0.003 0.000 0.296 208 H C 1.684 177.075 175.328 0.106 0.000 1.108 208 H CA 1.893 57.958 56.048 0.029 0.000 1.273 208 H CB 0.029 29.740 29.762 -0.084 0.000 1.367 208 H HN 0.179 nan 8.280 nan 0.000 0.498 209 L N -1.022 120.309 121.223 0.179 0.000 2.068 209 L HA -0.135 4.206 4.340 0.003 0.000 0.204 209 L C 2.213 179.191 176.870 0.180 0.000 1.076 209 L CA 0.417 55.345 54.840 0.147 0.000 0.753 209 L CB -0.263 41.810 42.059 0.023 0.000 0.910 209 L HN 0.214 nan 8.230 nan 0.000 0.439 210 L N -0.058 121.228 121.223 0.105 0.000 1.989 210 L HA -0.226 4.116 4.340 0.003 0.000 0.211 210 L C 2.654 179.592 176.870 0.113 0.000 1.071 210 L CA 1.637 56.528 54.840 0.086 0.000 0.749 210 L CB -0.614 41.469 42.059 0.041 0.000 0.890 210 L HN 0.134 nan 8.230 nan 0.000 0.431 211 R N -1.865 118.698 120.500 0.105 0.000 2.316 211 R HA -0.191 4.151 4.340 0.003 0.000 0.232 211 R C 0.289 176.650 176.300 0.102 0.000 1.137 211 R CA 0.772 56.913 56.100 0.069 0.000 1.012 211 R CB -0.180 30.137 30.300 0.028 0.000 0.859 211 R HN 0.300 nan 8.270 nan 0.000 0.474 234 L N 0.890 122.218 121.223 0.174 0.000 2.468 234 L HA 0.416 4.757 4.340 0.003 0.000 0.254 234 L C -0.105 176.730 176.870 -0.059 0.000 1.171 234 L CA 0.259 55.234 54.840 0.225 0.000 0.809 234 L CB 0.010 42.212 42.059 0.237 0.000 1.155 234 L HN 0.543 nan 8.230 nan 0.000 0.473 235 H N -0.203 118.811 119.070 -0.093 0.000 2.696 235 H HA 0.170 4.728 4.556 0.003 0.000 0.221 235 H C -1.966 172.915 175.328 -0.745 0.000 1.399 235 H CA -0.784 55.099 56.048 -0.275 0.000 1.408 235 H CB 0.358 30.049 29.762 -0.119 0.000 1.853 235 H HN 0.387 nan 8.280 nan 0.000 0.546 236 P HA -0.229 nan 4.420 nan 0.000 0.221 236 P C 0.967 177.759 177.300 -0.847 0.000 1.141 236 P CA 1.406 63.527 63.100 -1.632 0.000 0.794 236 P CB 0.515 31.621 31.700 -0.990 0.000 0.764 237 D N 1.711 121.827 120.400 -0.474 0.000 2.149 237 D HA -0.182 4.460 4.640 0.003 0.000 0.201 237 D C 1.586 177.804 176.300 -0.138 0.000 0.972 237 D CA 1.272 55.133 54.000 -0.230 0.000 0.835 237 D CB -0.905 39.813 40.800 -0.137 0.000 0.966 237 D HN 0.327 nan 8.370 nan 0.000 0.476 238 K N -0.968 119.354 120.400 -0.131 0.000 2.444 238 K HA 0.030 4.352 4.320 0.003 0.000 0.193 238 K C -0.152 176.565 176.600 0.195 0.000 1.024 238 K CA -0.425 55.877 56.287 0.026 0.000 1.077 238 K CB -0.259 32.273 32.500 0.053 0.000 0.833 238 K HN -0.037 nan 8.250 nan 0.000 0.517 239 W N 3.247 124.588 121.300 0.070 0.000 2.247 239 W HA 0.201 4.863 4.660 0.003 0.000 0.394 239 W C -0.761 175.798 176.519 0.067 0.000 0.939 239 W CA -0.915 56.479 57.345 0.082 0.000 1.548 239 W CB -0.616 28.898 29.460 0.089 0.000 1.610 239 W HN -0.136 nan 8.180 nan 0.000 0.336 240 T N 1.700 116.411 114.554 0.263 0.000 2.729 240 T HA 0.198 4.549 4.350 0.003 0.000 0.296 240 T C 0.520 175.308 174.700 0.147 0.000 0.928 240 T CA -0.576 61.625 62.100 0.169 0.000 1.045 240 T CB 1.063 70.002 68.868 0.118 0.000 0.902 240 T HN 0.166 nan 8.240 nan 0.000 0.500 241 V N 2.698 122.694 119.914 0.138 0.000 2.416 241 V HA 0.107 4.229 4.120 0.003 0.000 0.267 241 V C 0.599 176.749 176.094 0.093 0.000 1.007 241 V CA -0.733 61.633 62.300 0.109 0.000 1.102 241 V CB -0.597 31.301 31.823 0.124 0.000 1.035 241 V HN 0.652 nan 8.190 nan 0.000 0.473 242 Q N 6.431 126.271 119.800 0.067 0.000 2.395 242 Q HA 0.312 4.654 4.340 0.003 0.000 0.271 242 Q C -1.947 174.110 176.000 0.094 0.000 1.026 242 Q CA -0.865 54.979 55.803 0.067 0.000 0.900 242 Q CB 0.972 29.734 28.738 0.041 0.000 1.266 242 Q HN 0.692 nan 8.270 nan 0.000 0.430 243 P HA 0.379 nan 4.420 nan 0.000 0.284 243 P C -0.592 176.742 177.300 0.058 0.000 1.287 243 P CA -0.633 62.528 63.100 0.101 0.000 0.824 243 P CB 1.215 32.957 31.700 0.071 0.000 1.180 244 I N 0.810 121.411 120.570 0.053 0.000 2.428 244 I HA 0.278 4.450 4.170 0.003 0.000 0.296 244 I C 0.388 176.448 176.117 -0.096 0.000 0.985 244 I CA -0.702 60.539 61.300 -0.098 0.000 1.260 244 I CB 1.246 39.151 38.000 -0.158 0.000 1.389 244 I HN 0.175 nan 8.210 nan 0.000 0.484 245 V N 5.563 125.389 119.914 -0.146 0.000 2.525 245 V HA 0.560 4.682 4.120 0.003 0.000 0.299 245 V C -0.443 175.594 176.094 -0.094 0.000 1.034 245 V CA -0.842 61.408 62.300 -0.083 0.000 0.863 245 V CB 1.477 33.271 31.823 -0.048 0.000 0.999 245 V HN 0.515 nan 8.190 nan 0.000 0.423 246 L N 4.916 126.116 121.223 -0.038 0.000 2.436 246 L HA 0.497 4.839 4.340 0.003 0.000 0.265 246 L C -1.777 175.132 176.870 0.065 0.000 1.168 246 L CA -1.440 53.409 54.840 0.015 0.000 0.815 246 L CB 0.203 42.302 42.059 0.068 0.000 1.109 246 L HN 0.440 nan 8.230 nan 0.000 0.462 247 P HA 0.060 nan 4.420 nan 0.000 0.270 247 P C -0.790 176.633 177.300 0.204 0.000 1.227 247 P CA -0.010 63.147 63.100 0.094 0.000 0.788 247 P CB 0.470 32.208 31.700 0.063 0.000 0.926 248 E N 0.555 120.794 120.200 0.065 0.000 2.934 248 E HA 0.099 4.451 4.350 0.003 0.000 0.343 248 E C -0.873 175.712 176.600 -0.025 0.000 1.148 248 E CA -0.562 55.934 56.400 0.160 0.000 0.803 248 E CB -0.037 29.739 29.700 0.127 0.000 1.541 248 E HN 0.189 nan 8.360 nan 0.000 0.380 249 K N 0.990 121.210 120.400 -0.300 0.000 2.109 249 K HA 0.355 4.677 4.320 0.003 0.000 0.243 249 K C -0.041 176.470 176.600 -0.149 0.000 1.006 249 K CA -0.375 55.697 56.287 -0.359 0.000 0.917 249 K CB 0.928 33.038 32.500 -0.650 0.000 1.081 249 K HN 0.071 nan 8.250 nan 0.000 0.468 250 D N -0.566 119.773 120.400 -0.101 0.000 2.249 250 D HA -0.075 4.567 4.640 0.003 0.000 0.205 250 D C 0.226 176.565 176.300 0.065 0.000 0.962 250 D CA 0.329 54.341 54.000 0.021 0.000 0.860 250 D CB -0.041 40.760 40.800 0.001 0.000 0.955 250 D HN 0.518 nan 8.370 nan 0.000 0.505 251 S N -1.189 114.482 115.700 -0.049 0.000 2.538 251 S HA 0.595 5.067 4.470 0.003 0.000 0.288 251 S C -1.398 173.151 174.600 -0.086 0.000 1.108 251 S CA -1.084 57.139 58.200 0.039 0.000 0.971 251 S CB 1.137 64.342 63.200 0.008 0.000 1.041 251 S HN 0.122 nan 8.310 nan 0.000 0.483 252 W N 1.708 123.006 121.300 -0.002 0.000 2.573 252 W HA 0.624 5.286 4.660 0.003 0.000 0.326 252 W C 0.588 177.107 176.519 -0.001 0.000 1.049 252 W CA -0.422 56.922 57.345 -0.002 0.000 1.220 252 W CB 1.861 31.321 29.460 -0.001 0.000 1.373 252 W HN 0.876 nan 8.180 nan 0.000 0.507 253 T N -1.991 112.669 114.554 0.177 0.000 2.936 253 T HA 0.368 4.720 4.350 0.003 0.000 0.282 253 T C 0.795 175.577 174.700 0.137 0.000 1.003 253 T CA -0.753 61.414 62.100 0.112 0.000 1.005 253 T CB 1.212 70.107 68.868 0.045 0.000 1.097 253 T HN 0.198 nan 8.240 nan 0.000 0.532 254 V N 1.548 121.516 119.914 0.089 0.000 2.252 254 V HA -0.229 3.893 4.120 0.003 0.000 0.249 254 V C 2.824 178.966 176.094 0.080 0.000 1.056 254 V CA 2.398 64.743 62.300 0.075 0.000 1.022 254 V CB -1.248 30.603 31.823 0.048 0.000 0.641 254 V HN 1.011 nan 8.190 nan 0.000 0.445 255 N N -0.077 118.662 118.700 0.065 0.000 2.018 255 N HA -0.256 4.486 4.740 0.003 0.000 0.196 255 N C 1.622 177.187 175.510 0.092 0.000 1.043 255 N CA 1.871 54.956 53.050 0.058 0.000 0.856 255 N CB -0.168 38.339 38.487 0.033 0.000 1.042 255 N HN 0.457 nan 8.380 nan 0.000 0.423 256 D N 0.857 121.322 120.400 0.109 0.000 2.170 256 D HA -0.200 4.442 4.640 0.003 0.000 0.193 256 D C 2.006 178.503 176.300 0.329 0.000 1.004 256 D CA 0.903 55.011 54.000 0.179 0.000 0.860 256 D CB -0.328 40.562 40.800 0.149 0.000 0.931 256 D HN 0.362 nan 8.370 nan 0.000 0.448 257 I N 0.759 121.505 120.570 0.293 0.000 2.072 257 I HA -0.239 3.933 4.170 0.003 0.000 0.235 257 I C 2.472 178.666 176.117 0.128 0.000 1.058 257 I CA 1.112 62.526 61.300 0.190 0.000 1.320 257 I CB -1.432 36.626 38.000 0.097 0.000 1.047 257 I HN 0.120 nan 8.210 nan 0.000 0.397 258 Q N 0.742 120.599 119.800 0.095 0.000 2.165 258 Q HA -0.307 4.034 4.340 0.003 0.000 0.215 258 Q C 2.241 178.288 176.000 0.079 0.000 1.010 258 Q CA 2.466 58.312 55.803 0.071 0.000 0.896 258 Q CB -0.289 28.483 28.738 0.056 0.000 0.956 258 Q HN 0.490 nan 8.270 nan 0.000 0.413 259 K N -0.000 120.455 120.400 0.091 0.000 2.002 259 K HA -0.161 4.160 4.320 0.003 0.000 0.209 259 K C 2.035 178.703 176.600 0.114 0.000 1.048 259 K CA 1.143 57.481 56.287 0.085 0.000 0.930 259 K CB -0.322 32.219 32.500 0.069 0.000 0.714 259 K HN 0.061 nan 8.250 nan 0.000 0.438 260 L N 1.159 122.475 121.223 0.155 0.000 1.990 260 L HA -0.228 4.113 4.340 0.003 0.000 0.213 260 L C 2.063 179.016 176.870 0.138 0.000 1.072 260 L CA 1.632 56.575 54.840 0.171 0.000 0.755 260 L CB -0.557 41.633 42.059 0.218 0.000 0.889 260 L HN -0.029 nan 8.230 nan 0.000 0.432 261 V N 0.150 120.123 119.914 0.098 0.000 2.324 261 V HA -0.298 3.824 4.120 0.003 0.000 0.250 261 V C 2.592 178.744 176.094 0.096 0.000 1.060 261 V CA 1.930 64.274 62.300 0.074 0.000 1.042 261 V CB -1.577 30.273 31.823 0.044 0.000 0.650 261 V HN 0.700 nan 8.190 nan 0.000 0.450 262 G N -0.343 108.518 108.800 0.101 0.000 2.446 262 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 262 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 262 G C 1.647 176.648 174.900 0.169 0.000 1.168 262 G CA 1.089 46.253 45.100 0.107 0.000 0.771 262 G HN 0.495 nan 8.290 nan 0.000 0.551 263 K N -0.075 120.461 120.400 0.228 0.000 2.097 263 K HA 0.120 4.441 4.320 0.003 0.000 0.205 263 K C 2.495 179.369 176.600 0.457 0.000 1.050 263 K CA 0.646 57.191 56.287 0.430 0.000 0.938 263 K CB -0.269 32.519 32.500 0.480 0.000 0.718 263 K HN 0.262 nan 8.250 nan 0.000 0.442 264 L N 0.998 122.417 121.223 0.327 0.000 2.017 264 L HA -0.204 4.138 4.340 0.003 0.000 0.208 264 L C 2.306 179.212 176.870 0.059 0.000 1.073 264 L CA 1.383 56.353 54.840 0.217 0.000 0.745 264 L CB -0.635 41.515 42.059 0.152 0.000 0.894 264 L HN 0.273 nan 8.230 nan 0.000 0.432 265 N N -0.609 118.129 118.700 0.062 0.000 2.258 265 N HA -0.281 4.461 4.740 0.003 0.000 0.187 265 N C 1.644 177.122 175.510 -0.054 0.000 1.012 265 N CA 1.393 54.443 53.050 0.000 0.000 0.870 265 N CB -0.205 38.300 38.487 0.029 0.000 0.977 265 N HN 0.388 nan 8.380 nan 0.000 0.434 266 W N 0.633 121.798 121.300 -0.224 0.000 2.488 266 W HA 0.273 4.936 4.660 0.004 0.000 0.304 266 W C 2.401 178.559 176.519 -0.602 0.000 1.175 266 W CA 1.630 58.760 57.345 -0.360 0.000 1.365 266 W CB -0.816 28.459 29.460 -0.307 0.000 1.131 266 W HN 0.118 nan 8.180 nan 0.000 0.520 267 A N 0.510 122.937 122.820 -0.656 0.000 1.997 267 A HA -0.331 3.991 4.320 0.003 0.000 0.221 267 A C 2.029 179.264 177.584 -0.581 0.000 1.172 267 A CA 2.901 54.383 52.037 -0.925 0.000 0.645 267 A CB -1.635 16.970 19.000 -0.659 0.000 0.813 267 A HN 0.453 nan 8.150 nan 0.000 0.454 268 S N -0.291 115.168 115.700 -0.403 0.000 2.440 268 S HA -0.299 4.173 4.470 0.003 0.000 0.240 268 S C 1.642 175.965 174.600 -0.461 0.000 1.014 268 S CA 1.596 59.609 58.200 -0.312 0.000 0.980 268 S CB -0.657 62.404 63.200 -0.231 0.000 0.775 268 S HN 0.756 nan 8.310 nan 0.000 0.499 269 Q N 0.055 119.408 119.800 -0.745 0.000 2.436 269 Q HA 0.241 4.582 4.340 0.003 0.000 0.209 269 Q C 1.725 177.232 176.000 -0.822 0.000 0.965 269 Q CA 0.983 56.221 55.803 -0.941 0.000 0.910 269 Q CB -0.199 27.576 28.738 -1.605 0.000 0.980 269 Q HN 0.675 nan 8.270 nan 0.000 0.491 270 I N -1.756 118.371 120.570 -0.738 0.000 3.443 270 I HA 0.006 4.177 4.170 0.003 0.000 0.277 270 I C -0.297 175.413 176.117 -0.679 0.000 1.169 270 I CA 0.154 61.013 61.300 -0.735 0.000 1.419 270 I CB 0.705 38.130 38.000 -0.959 0.000 1.331 270 I HN -0.006 nan 8.210 nan 0.000 0.458 271 Y N 1.163 121.332 120.300 -0.217 0.000 2.388 271 Y HA 0.350 4.902 4.550 0.003 0.000 0.328 271 Y C -2.107 173.693 175.900 -0.167 0.000 0.963 271 Y CA -2.796 55.211 58.100 -0.155 0.000 1.240 271 Y CB 0.281 38.682 38.460 -0.099 0.000 1.118 271 Y HN -0.084 nan 8.280 nan 0.000 0.484 272 P HA -0.026 nan 4.420 nan 0.000 0.229 272 P C 1.517 178.794 177.300 -0.039 0.000 1.160 272 P CA 1.036 64.091 63.100 -0.076 0.000 0.777 272 P CB 0.486 32.135 31.700 -0.085 0.000 0.814 273 G N -0.351 108.446 108.800 -0.005 0.000 2.650 273 G HA2 -0.063 3.899 3.960 0.003 0.000 0.214 273 G HA3 -0.063 3.899 3.960 0.003 0.000 0.214 273 G C 0.635 175.527 174.900 -0.013 0.000 1.136 273 G CA -0.071 45.021 45.100 -0.013 0.000 0.789 273 G HN 0.143 nan 8.290 nan 0.000 0.536 274 I N 1.473 122.046 120.570 0.005 0.000 2.742 274 I HA 0.059 4.231 4.170 0.003 0.000 0.287 274 I C 0.192 176.300 176.117 -0.014 0.000 1.186 274 I CA 0.531 61.837 61.300 0.009 0.000 1.417 274 I CB 0.145 38.167 38.000 0.036 0.000 1.377 274 I HN 0.051 nan 8.210 nan 0.000 0.556 275 K N 5.183 125.574 120.400 -0.015 0.000 2.244 275 K HA 0.417 4.739 4.320 0.003 0.000 0.260 275 K C 0.108 176.695 176.600 -0.021 0.000 0.951 275 K CA -0.425 55.848 56.287 -0.023 0.000 0.826 275 K CB 2.811 35.295 32.500 -0.028 0.000 1.108 275 K HN 0.374 nan 8.250 nan 0.000 0.433 276 V N 4.541 124.441 119.914 -0.023 0.000 3.166 276 V HA 0.103 4.225 4.120 0.003 0.000 0.332 276 V C 1.342 177.420 176.094 -0.027 0.000 1.434 276 V CA 0.169 62.456 62.300 -0.021 0.000 1.121 276 V CB -0.103 31.716 31.823 -0.006 0.000 1.062 276 V HN 0.724 nan 8.190 nan 0.000 0.489 277 R N -0.415 120.067 120.500 -0.030 0.000 2.055 277 R HA -0.044 4.297 4.340 0.003 0.000 0.228 277 R C 1.923 178.202 176.300 -0.035 0.000 1.143 277 R CA 1.349 57.431 56.100 -0.030 0.000 0.945 277 R CB 0.005 30.288 30.300 -0.028 0.000 0.841 277 R HN 0.407 nan 8.270 nan 0.000 0.429 278 Q N 0.515 120.290 119.800 -0.041 0.000 2.515 278 Q HA -0.121 4.221 4.340 0.003 0.000 0.215 278 Q C 1.791 177.754 176.000 -0.061 0.000 0.983 278 Q CA 1.047 56.821 55.803 -0.048 0.000 0.905 278 Q CB 0.019 28.725 28.738 -0.054 0.000 0.961 278 Q HN 0.433 nan 8.270 nan 0.000 0.503 279 L N -2.183 119.004 121.223 -0.061 0.000 2.349 279 L HA -0.003 4.339 4.340 0.003 0.000 0.200 279 L C 2.089 178.933 176.870 -0.043 0.000 1.064 279 L CA 0.168 54.965 54.840 -0.071 0.000 0.821 279 L CB -0.298 41.712 42.059 -0.081 0.000 1.027 279 L HN 0.067 nan 8.230 nan 0.000 0.476 280 C N 0.598 119.881 119.300 -0.029 0.000 2.413 280 C HA -0.119 4.343 4.460 0.003 0.000 0.292 280 C C 2.633 177.613 174.990 -0.016 0.000 1.435 280 C CA 0.834 59.842 59.018 -0.016 0.000 1.791 280 C CB -1.059 26.673 27.740 -0.013 0.000 1.784 280 C HN 0.382 nan 8.230 nan 0.000 0.548 281 K N 0.679 121.065 120.400 -0.022 0.000 2.021 281 K HA 0.042 4.363 4.320 0.003 0.000 0.205 281 K C 1.644 178.234 176.600 -0.016 0.000 1.047 281 K CA 0.935 57.211 56.287 -0.019 0.000 0.943 281 K CB -0.313 32.173 32.500 -0.024 0.000 0.725 281 K HN 0.406 nan 8.250 nan 0.000 0.439 282 L N 1.178 122.387 121.223 -0.024 0.000 2.556 282 L HA -0.166 4.175 4.340 0.003 0.000 0.230 282 L C 1.403 178.271 176.870 -0.003 0.000 1.163 282 L CA 0.385 55.214 54.840 -0.018 0.000 0.819 282 L CB -0.251 41.788 42.059 -0.034 0.000 0.939 282 L HN 0.096 nan 8.230 nan 0.000 0.452 283 L N -0.971 120.250 121.223 -0.002 0.000 2.728 283 L HA 0.196 4.538 4.340 0.003 0.000 0.238 283 L C 0.942 177.816 176.870 0.006 0.000 1.143 283 L CA 0.488 55.332 54.840 0.007 0.000 0.937 283 L CB -0.211 41.854 42.059 0.010 0.000 1.225 283 L HN 0.033 nan 8.230 nan 0.000 0.507 284 R N 0.079 120.581 120.500 0.002 0.000 2.234 284 R HA 0.544 4.886 4.340 0.003 0.000 0.324 284 R C -0.155 176.148 176.300 0.004 0.000 1.054 284 R CA 0.417 56.519 56.100 0.002 0.000 0.912 284 R CB 0.458 30.758 30.300 -0.001 0.000 1.030 284 R HN 0.224 nan 8.270 nan 0.000 0.455 285 G N 1.191 109.995 108.800 0.005 0.000 2.402 285 G HA2 -0.153 3.808 3.960 0.003 0.000 0.666 285 G HA3 -0.153 3.808 3.960 0.003 0.000 0.666 285 G C -0.589 174.316 174.900 0.008 0.000 1.402 285 G CA -0.607 44.496 45.100 0.006 0.000 0.920 285 G HN 0.494 nan 8.290 nan 0.000 0.651 286 T N -0.518 114.041 114.554 0.008 0.000 3.364 286 T HA 0.588 4.940 4.350 0.003 0.000 0.323 286 T C 0.334 175.040 174.700 0.010 0.000 1.323 286 T CA -0.312 61.793 62.100 0.009 0.000 1.073 286 T CB 0.098 68.970 68.868 0.007 0.000 1.150 286 T HN 0.601 nan 8.240 nan 0.000 0.727 287 K N 1.701 122.109 120.400 0.013 0.000 2.095 287 K HA 0.699 5.021 4.320 0.003 0.000 0.252 287 K C 0.466 177.076 176.600 0.015 0.000 0.977 287 K CA -1.011 55.285 56.287 0.014 0.000 0.900 287 K CB 1.373 33.883 32.500 0.018 0.000 1.060 287 K HN 0.606 nan 8.250 nan 0.000 0.449 288 A N 1.691 124.519 122.820 0.014 0.000 2.483 288 A HA 0.007 4.329 4.320 0.003 0.000 0.238 288 A C 0.987 178.582 177.584 0.018 0.000 1.070 288 A CA -0.234 51.811 52.037 0.014 0.000 0.770 288 A CB 0.025 19.032 19.000 0.011 0.000 1.008 288 A HN 0.625 nan 8.150 nan 0.000 0.497 289 L N 2.362 123.596 121.223 0.017 0.000 2.083 289 L HA -0.137 4.205 4.340 0.003 0.000 0.209 289 L C 2.997 179.881 176.870 0.023 0.000 1.083 289 L CA 2.773 57.626 54.840 0.022 0.000 0.752 289 L CB -1.378 40.692 42.059 0.018 0.000 0.899 289 L HN 0.987 nan 8.230 nan 0.000 0.433 290 T N -2.432 112.131 114.554 0.015 0.000 2.833 290 T HA -0.201 4.151 4.350 0.003 0.000 0.269 290 T C 0.974 175.684 174.700 0.017 0.000 1.054 290 T CA 0.423 62.529 62.100 0.011 0.000 1.135 290 T CB -0.611 68.260 68.868 0.005 0.000 0.869 290 T HN 0.341 nan 8.240 nan 0.000 0.466 291 E N 1.346 121.559 120.200 0.021 0.000 2.653 291 E HA 0.092 4.444 4.350 0.003 0.000 0.264 291 E C -0.657 175.965 176.600 0.037 0.000 0.949 291 E CA -0.088 56.327 56.400 0.025 0.000 0.953 291 E CB 0.354 30.069 29.700 0.025 0.000 0.925 291 E HN 0.245 nan 8.360 nan 0.000 0.475 292 V N 5.865 125.801 119.914 0.038 0.000 2.567 292 V HA 0.386 4.508 4.120 0.003 0.000 0.289 292 V C 0.335 176.467 176.094 0.063 0.000 1.049 292 V CA -0.338 61.995 62.300 0.055 0.000 0.969 292 V CB 0.883 32.732 31.823 0.045 0.000 0.995 292 V HN 0.603 nan 8.190 nan 0.000 0.471 293 I N 5.969 126.594 120.570 0.091 0.000 2.582 293 I HA 0.455 4.627 4.170 0.003 0.000 0.292 293 I C -2.464 173.703 176.117 0.083 0.000 1.066 293 I CA -1.781 59.563 61.300 0.073 0.000 1.053 293 I CB 2.771 40.809 38.000 0.063 0.000 1.241 293 I HN 0.477 nan 8.210 nan 0.000 0.421 294 P HA 0.353 nan 4.420 nan 0.000 0.288 294 P C -1.042 176.262 177.300 0.007 0.000 1.267 294 P CA -0.447 62.678 63.100 0.042 0.000 0.815 294 P CB 1.444 33.161 31.700 0.029 0.000 0.989 295 L N 2.516 123.731 121.223 -0.012 0.000 2.326 295 L HA 0.244 4.585 4.340 0.003 0.000 0.278 295 L C 1.380 178.220 176.870 -0.051 0.000 1.092 295 L CA -0.348 54.452 54.840 -0.068 0.000 0.810 295 L CB 0.942 42.923 42.059 -0.129 0.000 1.153 295 L HN 0.495 nan 8.230 nan 0.000 0.439 296 T N -1.515 113.004 114.554 -0.059 0.000 2.913 296 T HA 0.072 4.423 4.350 0.003 0.000 0.297 296 T C 0.826 175.496 174.700 -0.050 0.000 1.029 296 T CA -0.696 61.377 62.100 -0.044 0.000 1.104 296 T CB 1.442 70.285 68.868 -0.043 0.000 0.964 296 T HN 0.575 nan 8.240 nan 0.000 0.532 297 E N 0.633 120.812 120.200 -0.036 0.000 2.333 297 E HA -0.091 4.261 4.350 0.003 0.000 0.198 297 E C 1.651 178.227 176.600 -0.040 0.000 1.007 297 E CA 1.081 57.460 56.400 -0.034 0.000 0.845 297 E CB -0.097 29.590 29.700 -0.023 0.000 0.766 297 E HN 0.810 nan 8.360 nan 0.000 0.507 298 E N -0.374 119.801 120.200 -0.042 0.000 2.033 298 E HA -0.009 4.343 4.350 0.003 0.000 0.189 298 E C 1.950 178.515 176.600 -0.058 0.000 0.979 298 E CA 1.175 57.549 56.400 -0.043 0.000 0.802 298 E CB -0.495 29.183 29.700 -0.038 0.000 0.763 298 E HN 0.288 nan 8.360 nan 0.000 0.449 299 A N 1.038 123.814 122.820 -0.074 0.000 1.908 299 A HA -0.276 4.045 4.320 0.003 0.000 0.218 299 A C 2.157 179.669 177.584 -0.119 0.000 1.181 299 A CA 1.926 53.900 52.037 -0.105 0.000 0.627 299 A CB -0.621 18.301 19.000 -0.131 0.000 0.818 299 A HN 0.204 nan 8.150 nan 0.000 0.445 300 E N -0.471 119.667 120.200 -0.103 0.000 2.097 300 E HA -0.216 4.135 4.350 0.003 0.000 0.196 300 E C 1.799 178.357 176.600 -0.069 0.000 1.000 300 E CA 1.611 57.956 56.400 -0.091 0.000 0.804 300 E CB -0.320 29.345 29.700 -0.059 0.000 0.740 300 E HN 0.530 nan 8.360 nan 0.000 0.454 301 L N 0.620 121.809 121.223 -0.056 0.000 2.095 301 L HA -0.017 4.324 4.340 0.003 0.000 0.204 301 L C 2.164 179.005 176.870 -0.049 0.000 1.080 301 L CA 1.939 56.753 54.840 -0.044 0.000 0.759 301 L CB -0.553 41.485 42.059 -0.035 0.000 0.914 301 L HN 0.184 nan 8.230 nan 0.000 0.439 302 E N -0.380 119.786 120.200 -0.058 0.000 2.114 302 E HA -0.270 4.082 4.350 0.003 0.000 0.199 302 E C 2.185 178.750 176.600 -0.058 0.000 1.008 302 E CA 1.889 58.255 56.400 -0.056 0.000 0.810 302 E CB -0.199 29.462 29.700 -0.065 0.000 0.739 302 E HN 0.604 nan 8.360 nan 0.000 0.456 303 L N -0.028 121.147 121.223 -0.079 0.000 1.988 303 L HA -0.165 4.177 4.340 0.003 0.000 0.207 303 L C 2.659 179.504 176.870 -0.042 0.000 1.071 303 L CA 1.022 55.818 54.840 -0.073 0.000 0.744 303 L CB -0.570 41.421 42.059 -0.113 0.000 0.893 303 L HN 0.207 nan 8.230 nan 0.000 0.433 304 A N 0.003 122.799 122.820 -0.041 0.000 1.870 304 A HA -0.340 3.982 4.320 0.003 0.000 0.219 304 A C 2.108 179.675 177.584 -0.028 0.000 1.224 304 A CA 2.389 54.410 52.037 -0.027 0.000 0.650 304 A CB -0.895 18.090 19.000 -0.025 0.000 0.836 304 A HN 0.501 nan 8.150 nan 0.000 0.454 305 E N -0.734 119.446 120.200 -0.032 0.000 2.171 305 E HA -0.200 4.151 4.350 0.003 0.000 0.197 305 E C 1.762 178.339 176.600 -0.039 0.000 0.997 305 E CA 1.149 57.528 56.400 -0.034 0.000 0.810 305 E CB -0.209 29.471 29.700 -0.032 0.000 0.738 305 E HN 0.600 nan 8.360 nan 0.000 0.467 306 N N 0.422 119.103 118.700 -0.031 0.000 2.250 306 N HA -0.056 4.686 4.740 0.003 0.000 0.181 306 N C 1.713 177.207 175.510 -0.027 0.000 1.017 306 N CA 0.597 53.635 53.050 -0.020 0.000 0.866 306 N CB -0.073 38.420 38.487 0.010 0.000 0.985 306 N HN 0.142 nan 8.380 nan 0.000 0.429 307 R N 0.927 121.414 120.500 -0.021 0.000 2.083 307 R HA -0.111 4.231 4.340 0.003 0.000 0.237 307 R C 1.933 178.205 176.300 -0.047 0.000 1.137 307 R CA 1.166 57.254 56.100 -0.019 0.000 0.951 307 R CB -0.150 30.146 30.300 -0.008 0.000 0.851 307 R HN 0.156 nan 8.270 nan 0.000 0.434 308 E N 0.889 121.058 120.200 -0.052 0.000 2.051 308 E HA -0.127 4.225 4.350 0.003 0.000 0.192 308 E C 1.818 178.348 176.600 -0.118 0.000 0.991 308 E CA 1.138 57.500 56.400 -0.063 0.000 0.799 308 E CB -0.110 29.563 29.700 -0.046 0.000 0.748 308 E HN 0.252 nan 8.360 nan 0.000 0.449 309 I N 0.293 120.770 120.570 -0.156 0.000 2.335 309 I HA -0.276 3.896 4.170 0.003 0.000 0.251 309 I C 1.893 177.693 176.117 -0.529 0.000 1.129 309 I CA 0.889 62.013 61.300 -0.294 0.000 1.402 309 I CB -0.235 37.608 38.000 -0.262 0.000 1.069 309 I HN 0.148 nan 8.210 nan 0.000 0.424 310 L N 0.215 121.231 121.223 -0.345 0.000 2.478 310 L HA -0.076 4.266 4.340 0.003 0.000 0.223 310 L C 2.240 179.024 176.870 -0.143 0.000 1.140 310 L CA 0.630 55.300 54.840 -0.283 0.000 0.842 310 L CB -0.441 41.591 42.059 -0.045 0.000 0.953 310 L HN 0.166 nan 8.230 nan 0.000 0.452 311 K N 0.330 120.660 120.400 -0.117 0.000 2.360 311 K HA -0.038 4.284 4.320 0.003 0.000 0.201 311 K C 0.116 176.711 176.600 -0.008 0.000 1.046 311 K CA 0.832 57.094 56.287 -0.041 0.000 0.945 311 K CB 0.161 32.643 32.500 -0.030 0.000 0.750 311 K HN 0.404 nan 8.250 nan 0.000 0.464 312 E N -0.224 119.955 120.200 -0.035 0.000 2.367 312 E HA 0.265 4.617 4.350 0.003 0.000 0.273 312 E C -2.738 173.953 176.600 0.151 0.000 0.903 312 E CA -2.402 54.032 56.400 0.056 0.000 0.764 312 E CB 2.115 31.858 29.700 0.071 0.000 1.252 312 E HN -0.195 nan 8.360 nan 0.000 0.446 313 P HA -0.059 nan 4.420 nan 0.000 0.265 313 P C -0.472 177.001 177.300 0.288 0.000 1.193 313 P CA -0.070 63.188 63.100 0.263 0.000 0.765 313 P CB 0.435 32.243 31.700 0.179 0.000 0.823 314 V N 5.101 125.187 119.914 0.287 0.000 2.814 314 V HA -0.091 4.031 4.120 0.003 0.000 0.307 314 V C 0.538 176.721 176.094 0.149 0.000 1.089 314 V CA 0.412 62.813 62.300 0.168 0.000 1.212 314 V CB -0.375 31.374 31.823 -0.125 0.000 0.912 314 V HN 0.523 nan 8.190 nan 0.000 0.497 315 H N 4.231 123.354 119.070 0.088 0.000 2.745 315 H HA 0.401 4.959 4.556 0.003 0.000 0.373 315 H C 1.296 176.625 175.328 0.002 0.000 1.226 315 H CA -0.009 56.062 56.048 0.038 0.000 1.435 315 H CB 0.470 30.265 29.762 0.055 0.000 1.461 315 H HN 1.139 nan 8.280 nan 0.000 0.616 316 G N 0.552 109.414 108.800 0.104 0.000 2.246 316 G HA2 -0.243 3.719 3.960 0.003 0.000 0.273 316 G HA3 -0.243 3.719 3.960 0.003 0.000 0.273 316 G C -0.382 174.512 174.900 -0.010 0.000 1.055 316 G CA 0.298 45.441 45.100 0.071 0.000 0.851 316 G HN 0.428 nan 8.290 nan 0.000 0.500 317 V N 0.305 120.106 119.914 -0.189 0.000 2.334 317 V HA 0.666 4.788 4.120 0.003 0.000 0.281 317 V C -0.377 175.514 176.094 -0.339 0.000 1.016 317 V CA -0.956 61.263 62.300 -0.134 0.000 0.832 317 V CB 0.752 32.545 31.823 -0.050 0.000 0.999 317 V HN 0.265 nan 8.190 nan 0.000 0.439 318 Y N 2.694 123.067 120.300 0.121 0.000 2.442 318 Y HA 0.422 4.974 4.550 0.003 0.000 0.344 318 Y C -0.190 175.820 175.900 0.184 0.000 0.976 318 Y CA -1.199 56.989 58.100 0.147 0.000 1.040 318 Y CB 1.761 40.279 38.460 0.097 0.000 1.228 318 Y HN 0.673 nan 8.280 nan 0.000 0.451 319 Y N 3.495 123.950 120.300 0.258 0.000 2.511 319 Y HA 0.095 4.647 4.550 0.003 0.000 0.332 319 Y C -0.045 175.918 175.900 0.106 0.000 1.177 319 Y CA 0.122 58.312 58.100 0.151 0.000 1.422 319 Y CB 0.586 39.213 38.460 0.278 0.000 1.271 319 Y HN 0.587 nan 8.280 nan 0.000 0.550 320 D N 9.112 129.338 120.400 -0.290 0.000 2.461 320 D HA 0.186 4.828 4.640 0.003 0.000 0.240 320 D C -1.973 173.839 176.300 -0.813 0.000 1.094 320 D CA -2.356 51.389 54.000 -0.426 0.000 0.868 320 D CB 1.730 42.432 40.800 -0.164 0.000 1.062 320 D HN 0.391 nan 8.370 nan 0.000 0.530 321 P HA -0.092 nan 4.420 nan 0.000 0.223 321 P C 1.025 178.156 177.300 -0.282 0.000 1.144 321 P CA 0.522 63.190 63.100 -0.718 0.000 0.783 321 P CB 0.509 31.962 31.700 -0.412 0.000 0.771 322 S N -0.832 114.730 115.700 -0.229 0.000 2.436 322 S HA 0.018 4.489 4.470 0.003 0.000 0.228 322 S C 1.041 175.580 174.600 -0.101 0.000 1.014 322 S CA 0.703 58.828 58.200 -0.126 0.000 0.950 322 S CB -0.157 62.982 63.200 -0.101 0.000 0.784 322 S HN 0.282 nan 8.310 nan 0.000 0.504 323 K N 1.595 121.924 120.400 -0.119 0.000 2.098 323 K HA 0.276 4.597 4.320 0.003 0.000 0.258 323 K C -0.918 175.641 176.600 -0.068 0.000 0.973 323 K CA -0.706 55.533 56.287 -0.080 0.000 0.898 323 K CB 0.611 33.071 32.500 -0.068 0.000 1.057 323 K HN 0.021 nan 8.250 nan 0.000 0.447 324 D N 1.468 121.824 120.400 -0.073 0.000 2.372 324 D HA 0.049 4.691 4.640 0.003 0.000 0.243 324 D C -0.475 175.730 176.300 -0.157 0.000 1.121 324 D CA -0.148 53.794 54.000 -0.098 0.000 0.898 324 D CB 0.737 41.476 40.800 -0.102 0.000 1.202 324 D HN 0.029 nan 8.370 nan 0.000 0.428 325 L N 3.476 124.565 121.223 -0.224 0.000 2.260 325 L HA 0.230 4.572 4.340 0.003 0.000 0.289 325 L C -0.471 176.115 176.870 -0.474 0.000 1.057 325 L CA -0.304 54.300 54.840 -0.393 0.000 0.811 325 L CB 0.550 42.319 42.059 -0.483 0.000 1.184 325 L HN 0.185 nan 8.230 nan 0.000 0.429 326 I N 4.140 124.327 120.570 -0.638 0.000 2.377 326 I HA 0.535 4.706 4.170 0.003 0.000 0.293 326 I C 0.230 175.790 176.117 -0.928 0.000 0.987 326 I CA -0.697 60.136 61.300 -0.779 0.000 1.185 326 I CB 1.331 38.774 38.000 -0.930 0.000 1.341 326 I HN 0.626 nan 8.210 nan 0.000 0.455 327 A N 5.990 128.334 122.820 -0.793 0.000 2.310 327 A HA 0.542 4.864 4.320 0.003 0.000 0.304 327 A C -0.240 177.056 177.584 -0.479 0.000 1.231 327 A CA -0.584 51.000 52.037 -0.755 0.000 0.799 327 A CB 0.894 19.133 19.000 -1.269 0.000 1.162 327 A HN 0.770 nan 8.150 nan 0.000 0.486 328 E N 2.436 122.524 120.200 -0.188 0.000 2.202 328 E HA 0.701 5.053 4.350 0.003 0.000 0.272 328 E C -1.305 175.354 176.600 0.098 0.000 0.951 328 E CA -0.497 55.909 56.400 0.010 0.000 0.813 328 E CB 1.155 30.940 29.700 0.143 0.000 1.151 328 E HN 0.643 nan 8.360 nan 0.000 0.398 329 I N 2.933 123.592 120.570 0.149 0.000 2.582 329 I HA 0.236 4.407 4.170 0.003 0.000 0.292 329 I C -0.943 175.298 176.117 0.207 0.000 1.066 329 I CA -0.823 60.615 61.300 0.230 0.000 1.053 329 I CB 2.096 40.268 38.000 0.286 0.000 1.241 329 I HN 0.436 nan 8.210 nan 0.000 0.421 330 Q N 4.199 124.113 119.800 0.189 0.000 2.345 330 Q HA 0.433 4.775 4.340 0.003 0.000 0.268 330 Q C -0.788 175.182 176.000 -0.051 0.000 1.054 330 Q CA -0.867 54.985 55.803 0.081 0.000 0.835 330 Q CB 2.454 31.230 28.738 0.063 0.000 1.339 330 Q HN 0.346 nan 8.270 nan 0.000 0.447 331 K N 1.895 122.130 120.400 -0.275 0.000 2.268 331 K HA 0.147 4.469 4.320 0.003 0.000 0.276 331 K C -0.119 176.211 176.600 -0.450 0.000 1.080 331 K CA -0.159 55.677 56.287 -0.752 0.000 0.910 331 K CB 0.657 32.649 32.500 -0.847 0.000 1.163 331 K HN 0.526 nan 8.250 nan 0.000 0.465 332 Q N 2.563 122.115 119.800 -0.414 0.000 2.360 332 Q HA 0.121 4.463 4.340 0.003 0.000 0.202 332 Q C 0.750 176.616 176.000 -0.224 0.000 0.915 332 Q CA 0.551 56.219 55.803 -0.226 0.000 0.943 332 Q CB 0.746 29.407 28.738 -0.128 0.000 1.064 332 Q HN 1.009 nan 8.270 nan 0.000 0.511 333 G N 1.244 109.845 108.800 -0.330 0.000 2.698 333 G HA2 -0.270 3.692 3.960 0.003 0.000 0.225 333 G HA3 -0.270 3.692 3.960 0.003 0.000 0.225 333 G C -0.320 174.499 174.900 -0.134 0.000 1.345 333 G CA -0.382 44.591 45.100 -0.212 0.000 0.871 333 G HN 0.131 nan 8.290 nan 0.000 0.540 334 Q N -0.877 118.877 119.800 -0.077 0.000 2.378 334 Q HA -0.251 4.091 4.340 0.003 0.000 0.296 334 Q C 1.985 177.968 176.000 -0.029 0.000 1.209 334 Q CA 3.018 58.788 55.803 -0.055 0.000 0.910 334 Q CB -1.718 26.990 28.738 -0.050 0.000 1.240 334 Q HN 2.862 nan 8.270 nan 0.000 0.499 335 G N -1.465 107.352 108.800 0.028 0.000 2.234 335 G HA2 -0.338 3.624 3.960 0.003 0.000 0.260 335 G HA3 -0.338 3.624 3.960 0.003 0.000 0.260 335 G C 0.116 175.206 174.900 0.317 0.000 0.987 335 G CA 0.568 45.777 45.100 0.182 0.000 0.625 335 G HN 0.393 nan 8.290 nan 0.000 0.532 336 Q N -0.731 119.125 119.800 0.094 0.000 2.299 336 Q HA 0.645 4.987 4.340 0.003 0.000 0.246 336 Q C -0.613 175.346 176.000 -0.068 0.000 0.935 336 Q CA 0.173 56.050 55.803 0.124 0.000 0.887 336 Q CB 0.636 29.387 28.738 0.023 0.000 1.223 336 Q HN 0.446 nan 8.270 nan 0.000 0.439 337 W N 0.211 121.622 121.300 0.186 0.000 3.259 337 W HA 0.470 5.131 4.660 0.002 0.000 0.331 337 W C -0.755 175.905 176.519 0.235 0.000 1.144 337 W CA -0.709 56.760 57.345 0.206 0.000 1.227 337 W CB 1.270 30.878 29.460 0.246 0.000 1.371 337 W HN 0.548 nan 8.180 nan 0.000 0.491 338 T N -0.053 114.693 114.554 0.320 0.000 2.912 338 T HA 0.858 5.210 4.350 0.003 0.000 0.288 338 T C -1.157 173.699 174.700 0.259 0.000 1.030 338 T CA -0.727 61.504 62.100 0.219 0.000 1.020 338 T CB 1.912 70.831 68.868 0.085 0.000 1.056 338 T HN 0.450 nan 8.240 nan 0.000 0.480 339 Y N -0.703 119.611 120.300 0.023 0.000 2.571 339 Y HA 0.789 5.340 4.550 0.003 0.000 0.341 339 Y C -1.571 174.263 175.900 -0.109 0.000 1.076 339 Y CA -1.446 56.638 58.100 -0.027 0.000 1.029 339 Y CB 1.559 40.032 38.460 0.020 0.000 1.308 339 Y HN 0.609 nan 8.280 nan 0.000 0.461 340 Q N 2.506 122.316 119.800 0.017 0.000 2.271 340 Q HA 0.575 4.917 4.340 0.003 0.000 0.268 340 Q C -1.823 174.198 176.000 0.034 0.000 1.021 340 Q CA -0.502 55.280 55.803 -0.034 0.000 0.802 340 Q CB 2.813 31.483 28.738 -0.114 0.000 1.282 340 Q HN 0.684 nan 8.270 nan 0.000 0.431 341 I N 3.649 124.214 120.570 -0.007 0.000 2.359 341 I HA 0.551 4.723 4.170 0.003 0.000 0.294 341 I C -0.760 175.263 176.117 -0.156 0.000 0.987 341 I CA -0.640 60.520 61.300 -0.233 0.000 1.225 341 I CB 0.379 38.218 38.000 -0.268 0.000 1.366 341 I HN 0.559 nan 8.210 nan 0.000 0.466 342 Y N 2.732 122.879 120.300 -0.255 0.000 2.656 342 Y HA 0.550 5.102 4.550 0.003 0.000 0.334 342 Y C -0.191 175.580 175.900 -0.215 0.000 1.179 342 Y CA -0.966 57.011 58.100 -0.206 0.000 1.050 342 Y CB 0.946 39.315 38.460 -0.152 0.000 1.308 342 Y HN 0.524 nan 8.280 nan 0.000 0.456 343 Q N -0.038 119.784 119.800 0.038 0.000 2.471 343 Q HA 0.190 4.532 4.340 0.003 0.000 0.241 343 Q C -0.627 175.458 176.000 0.142 0.000 0.886 343 Q CA 0.310 56.103 55.803 -0.016 0.000 0.953 343 Q CB 1.053 29.774 28.738 -0.027 0.000 1.108 343 Q HN 0.666 nan 8.270 nan 0.000 0.575 344 E N 1.888 122.192 120.200 0.174 0.000 2.199 344 E HA 0.225 4.577 4.350 0.003 0.000 0.265 344 E C -2.600 173.989 176.600 -0.019 0.000 0.882 344 E CA -2.869 53.584 56.400 0.089 0.000 0.759 344 E CB 1.323 31.048 29.700 0.041 0.000 1.148 344 E HN -0.133 nan 8.360 nan 0.000 0.412 345 P HA -0.144 nan 4.420 nan 0.000 0.261 345 P C -0.219 176.811 177.300 -0.449 0.000 1.158 345 P CA 0.851 63.590 63.100 -0.602 0.000 0.758 345 P CB 0.072 31.501 31.700 -0.452 0.000 0.763 346 F N -0.458 119.258 119.950 -0.391 0.000 2.705 346 F HA -0.240 4.289 4.527 0.003 0.000 0.413 346 F C 0.935 176.603 175.800 -0.220 0.000 0.588 346 F CA 1.161 58.976 58.000 -0.308 0.000 1.187 346 F CB -1.476 37.306 39.000 -0.363 0.000 1.737 346 F HN 0.349 nan 8.300 nan 0.000 0.285 347 K N 1.610 121.973 120.400 -0.062 0.000 2.459 347 K HA 0.235 4.556 4.320 0.003 0.000 0.218 347 K C -0.319 176.306 176.600 0.041 0.000 1.067 347 K CA -0.473 55.813 56.287 -0.002 0.000 1.045 347 K CB 0.282 32.791 32.500 0.016 0.000 1.623 347 K HN 0.028 nan 8.250 nan 0.000 0.509 348 N N 2.144 120.877 118.700 0.056 0.000 2.497 348 N HA 0.064 4.805 4.740 0.003 0.000 0.268 348 N C 0.984 176.556 175.510 0.102 0.000 1.171 348 N CA 0.068 53.183 53.050 0.108 0.000 0.948 348 N CB 1.129 39.685 38.487 0.115 0.000 1.069 348 N HN 0.328 nan 8.380 nan 0.000 0.460 349 L N 1.090 122.367 121.223 0.091 0.000 2.307 349 L HA 0.141 4.483 4.340 0.003 0.000 0.211 349 L C 0.893 177.891 176.870 0.213 0.000 1.099 349 L CA 0.718 55.641 54.840 0.138 0.000 0.816 349 L CB 0.104 42.188 42.059 0.042 0.000 0.952 349 L HN 0.506 nan 8.230 nan 0.000 0.455 350 K N -0.358 120.140 120.400 0.164 0.000 2.578 350 K HA 0.317 4.639 4.320 0.003 0.000 0.269 350 K C -1.347 175.282 176.600 0.049 0.000 0.941 350 K CA -0.476 55.908 56.287 0.162 0.000 0.847 350 K CB 1.896 34.563 32.500 0.280 0.000 1.397 350 K HN -0.089 nan 8.250 nan 0.000 0.422 351 T N -0.595 113.938 114.554 -0.035 0.000 2.900 351 T HA 0.875 5.226 4.350 0.003 0.000 0.295 351 T C -0.207 174.222 174.700 -0.451 0.000 1.044 351 T CA -0.625 61.332 62.100 -0.238 0.000 0.995 351 T CB 1.878 70.690 68.868 -0.093 0.000 1.072 351 T HN 0.729 nan 8.240 nan 0.000 0.473 352 G N 0.678 108.875 108.800 -1.006 0.000 2.677 352 G HA2 0.606 4.568 3.960 0.003 0.000 0.291 352 G HA3 0.606 4.568 3.960 0.003 0.000 0.291 352 G C -1.904 172.627 174.900 -0.614 0.000 1.435 352 G CA -1.016 43.489 45.100 -0.992 0.000 0.826 352 G HN 0.854 nan 8.290 nan 0.000 0.491 353 K N -0.906 119.468 120.400 -0.043 0.000 2.295 353 K HA 0.750 5.072 4.320 0.003 0.000 0.239 353 K C -1.902 174.960 176.600 0.437 0.000 0.991 353 K CA -1.033 55.370 56.287 0.193 0.000 0.845 353 K CB 2.160 34.729 32.500 0.114 0.000 1.197 353 K HN 0.595 nan 8.250 nan 0.000 0.441 354 Y N 0.652 121.135 120.300 0.303 0.000 2.441 354 Y HA 0.550 5.101 4.550 0.003 0.000 0.334 354 Y C -1.860 174.185 175.900 0.241 0.000 1.061 354 Y CA -0.646 57.611 58.100 0.261 0.000 1.032 354 Y CB 1.851 40.462 38.460 0.252 0.000 1.266 354 Y HN 0.645 nan 8.280 nan 0.000 0.441 355 A N 6.881 129.496 122.820 -0.342 0.000 2.304 355 A HA 0.610 4.932 4.320 0.003 0.000 0.323 355 A C -0.531 176.811 177.584 -0.403 0.000 1.195 355 A CA -0.930 50.991 52.037 -0.193 0.000 0.826 355 A CB 0.526 19.457 19.000 -0.114 0.000 1.184 355 A HN 0.954 nan 8.150 nan 0.000 0.496 356 R N 1.946 122.412 120.500 -0.056 0.000 2.705 356 R HA 0.085 4.427 4.340 0.003 0.000 0.264 356 R C -0.176 176.071 176.300 -0.089 0.000 0.988 356 R CA 0.155 56.252 56.100 -0.004 0.000 1.103 356 R CB 0.015 30.369 30.300 0.091 0.000 0.950 356 R HN 0.489 nan 8.270 nan 0.000 0.427 357 M N 1.816 121.402 119.600 -0.024 0.000 2.228 357 M HA 0.182 4.663 4.480 0.003 0.000 0.326 357 M C 0.049 176.351 176.300 0.003 0.000 1.122 357 M CA -0.197 55.093 55.300 -0.016 0.000 1.161 357 M CB 0.919 33.538 32.600 0.032 0.000 1.437 357 M HN 0.526 nan 8.290 nan 0.000 0.465 358 R N 1.361 121.864 120.500 0.004 0.000 2.502 358 R HA 0.325 4.667 4.340 0.003 0.000 0.292 358 R C 1.081 177.401 176.300 0.033 0.000 0.998 358 R CA 0.907 57.016 56.100 0.016 0.000 1.056 358 R CB -0.522 29.785 30.300 0.012 0.000 0.939 358 R HN 0.997 nan 8.270 nan 0.000 0.411 359 G N 2.052 110.882 108.800 0.049 0.000 2.454 359 G HA2 -0.440 3.522 3.960 0.003 0.000 0.225 359 G HA3 -0.440 3.522 3.960 0.003 0.000 0.225 359 G C 1.026 175.975 174.900 0.082 0.000 1.138 359 G CA 0.204 45.341 45.100 0.062 0.000 0.667 359 G HN 0.716 nan 8.290 nan 0.000 0.512 360 A N 1.007 123.866 122.820 0.064 0.000 2.298 360 A HA -0.019 4.303 4.320 0.003 0.000 0.215 360 A C 1.685 179.328 177.584 0.098 0.000 1.193 360 A CA 2.278 54.347 52.037 0.054 0.000 0.697 360 A CB -0.880 18.134 19.000 0.024 0.000 0.774 360 A HN 1.080 nan 8.150 nan 0.000 0.492 361 H N 1.084 120.163 119.070 0.016 0.000 2.315 361 H HA -0.215 4.343 4.556 0.003 0.000 0.284 361 H C 1.422 176.763 175.328 0.021 0.000 1.102 361 H CA 2.493 58.556 56.048 0.025 0.000 1.159 361 H CB -0.850 28.922 29.762 0.017 0.000 1.382 361 H HN 0.412 nan 8.280 nan 0.000 0.542 362 T N 1.419 116.133 114.554 0.267 0.000 3.308 362 T HA -0.035 4.316 4.350 0.003 0.000 0.255 362 T C 0.749 175.473 174.700 0.039 0.000 1.162 362 T CA 0.326 62.497 62.100 0.119 0.000 1.031 362 T CB -0.240 68.607 68.868 -0.035 0.000 0.973 362 T HN 0.246 nan 8.240 nan 0.000 0.544 363 N N 1.402 120.120 118.700 0.029 0.000 2.746 363 N HA 0.149 4.891 4.740 0.003 0.000 0.250 363 N C -0.086 175.381 175.510 -0.072 0.000 1.146 363 N CA -0.255 52.746 53.050 -0.081 0.000 0.828 363 N CB 1.128 39.509 38.487 -0.177 0.000 1.158 363 N HN -0.095 nan 8.380 nan 0.000 0.519 364 D N 1.227 121.642 120.400 0.024 0.000 2.106 364 D HA -0.157 4.485 4.640 0.003 0.000 0.191 364 D C 1.843 178.134 176.300 -0.016 0.000 0.997 364 D CA 1.329 55.415 54.000 0.143 0.000 0.834 364 D CB 0.333 41.277 40.800 0.240 0.000 0.956 364 D HN 0.303 nan 8.370 nan 0.000 0.448 365 V N 0.814 120.681 119.914 -0.078 0.000 2.380 365 V HA -0.255 3.867 4.120 0.003 0.000 0.251 365 V C 2.417 178.305 176.094 -0.343 0.000 1.063 365 V CA 1.748 63.983 62.300 -0.108 0.000 1.055 365 V CB -0.490 31.291 31.823 -0.071 0.000 0.657 365 V HN 0.210 nan 8.190 nan 0.000 0.455 366 K N -0.037 119.989 120.400 -0.624 0.000 1.984 366 K HA -0.231 4.091 4.320 0.003 0.000 0.209 366 K C 2.355 178.774 176.600 -0.302 0.000 1.046 366 K CA 1.810 57.678 56.287 -0.698 0.000 0.934 366 K CB -0.194 31.915 32.500 -0.651 0.000 0.717 366 K HN 0.529 nan 8.250 nan 0.000 0.438 367 Q N 0.796 120.444 119.800 -0.254 0.000 2.062 367 Q HA -0.230 4.112 4.340 0.003 0.000 0.209 367 Q C 2.268 177.939 176.000 -0.548 0.000 0.996 367 Q CA 2.049 57.690 55.803 -0.270 0.000 0.859 367 Q CB -0.278 28.303 28.738 -0.261 0.000 0.920 367 Q HN 0.368 nan 8.270 nan 0.000 0.415 368 L N 0.475 121.280 121.223 -0.698 0.000 1.989 368 L HA -0.221 4.120 4.340 0.003 0.000 0.211 368 L C 2.399 179.151 176.870 -0.197 0.000 1.071 368 L CA 1.992 56.452 54.840 -0.634 0.000 0.749 368 L CB -0.764 41.099 42.059 -0.325 0.000 0.890 368 L HN 0.489 nan 8.230 nan 0.000 0.431 369 T N -2.237 112.352 114.554 0.058 0.000 2.759 369 T HA -0.234 4.118 4.350 0.003 0.000 0.269 369 T C 1.532 176.301 174.700 0.114 0.000 1.042 369 T CA 1.550 63.811 62.100 0.268 0.000 1.140 369 T CB -0.420 68.598 68.868 0.249 0.000 0.864 369 T HN 0.457 nan 8.240 nan 0.000 0.455 370 E N 1.690 121.855 120.200 -0.057 0.000 2.031 370 E HA -0.013 4.339 4.350 0.003 0.000 0.193 370 E C 2.739 179.162 176.600 -0.296 0.000 0.994 370 E CA 0.960 57.318 56.400 -0.070 0.000 0.800 370 E CB -0.409 29.334 29.700 0.070 0.000 0.752 370 E HN 0.578 nan 8.360 nan 0.000 0.447 371 A N 1.303 123.670 122.820 -0.754 0.000 1.849 371 A HA -0.216 4.106 4.320 0.003 0.000 0.217 371 A C 2.590 179.886 177.584 -0.480 0.000 1.202 371 A CA 1.852 53.209 52.037 -1.133 0.000 0.629 371 A CB -1.143 17.166 19.000 -1.151 0.000 0.834 371 A HN 0.129 nan 8.150 nan 0.000 0.447 372 V N 0.279 120.014 119.914 -0.299 0.000 2.250 372 V HA -0.441 3.681 4.120 0.003 0.000 0.253 372 V C 2.714 178.788 176.094 -0.034 0.000 1.065 372 V CA 2.649 64.802 62.300 -0.246 0.000 1.039 372 V CB -1.237 30.432 31.823 -0.256 0.000 0.647 372 V HN 0.694 nan 8.190 nan 0.000 0.446 373 Q N -0.181 119.649 119.800 0.049 0.000 1.993 373 Q HA -0.242 4.100 4.340 0.003 0.000 0.202 373 Q C 2.450 178.545 176.000 0.159 0.000 0.984 373 Q CA 1.594 57.489 55.803 0.154 0.000 0.837 373 Q CB -0.458 28.210 28.738 -0.117 0.000 0.902 373 Q HN 0.487 nan 8.270 nan 0.000 0.423 374 K N 1.245 121.650 120.400 0.008 0.000 2.360 374 K HA -0.152 4.170 4.320 0.003 0.000 0.201 374 K C 1.523 178.048 176.600 -0.125 0.000 1.046 374 K CA 1.073 57.352 56.287 -0.014 0.000 0.940 374 K CB -0.018 32.496 32.500 0.024 0.000 0.748 374 K HN 0.298 nan 8.250 nan 0.000 0.465 375 I N -0.106 120.393 120.570 -0.118 0.000 2.927 375 I HA -0.115 4.056 4.170 0.003 0.000 0.268 375 I C 1.604 177.729 176.117 0.014 0.000 1.153 375 I CA 0.627 61.833 61.300 -0.158 0.000 1.459 375 I CB -0.034 37.883 38.000 -0.139 0.000 1.149 375 I HN -0.009 nan 8.210 nan 0.000 0.443 376 T N 0.140 114.784 114.554 0.150 0.000 3.035 376 T HA -0.090 4.262 4.350 0.003 0.000 0.268 376 T C 1.812 176.431 174.700 -0.135 0.000 1.109 376 T CA 1.271 63.369 62.100 -0.004 0.000 1.119 376 T CB -0.247 68.517 68.868 -0.173 0.000 0.900 376 T HN 0.286 nan 8.240 nan 0.000 0.503 377 T N 2.425 116.999 114.554 0.033 0.000 2.643 377 T HA -0.108 4.243 4.350 0.003 0.000 0.264 377 T C 1.957 176.696 174.700 0.065 0.000 1.045 377 T CA 1.353 63.531 62.100 0.129 0.000 1.155 377 T CB -0.245 68.716 68.868 0.156 0.000 0.863 377 T HN 0.546 nan 8.240 nan 0.000 0.420 378 E N 1.041 121.183 120.200 -0.097 0.000 2.150 378 E HA -0.049 4.302 4.350 0.003 0.000 0.193 378 E C 2.482 179.099 176.600 0.027 0.000 0.985 378 E CA 1.052 57.365 56.400 -0.145 0.000 0.814 378 E CB -0.109 29.246 29.700 -0.575 0.000 0.752 378 E HN 0.306 nan 8.360 nan 0.000 0.466 379 S N 0.640 116.377 115.700 0.061 0.000 2.440 379 S HA -0.119 4.353 4.470 0.003 0.000 0.238 379 S C 1.895 176.532 174.600 0.061 0.000 1.010 379 S CA 0.807 59.121 58.200 0.190 0.000 0.972 379 S CB -0.104 63.088 63.200 -0.013 0.000 0.774 379 S HN 0.224 nan 8.310 nan 0.000 0.501 380 I N 0.355 120.892 120.570 -0.056 0.000 2.364 380 I HA -0.053 4.119 4.170 0.003 0.000 0.241 380 I C 2.163 178.280 176.117 -0.001 0.000 1.082 380 I CA 0.392 61.625 61.300 -0.110 0.000 1.401 380 I CB -0.699 37.242 38.000 -0.098 0.000 1.126 380 I HN 0.078 nan 8.210 nan 0.000 0.429 381 V N 1.987 121.976 119.914 0.125 0.000 2.226 381 V HA -0.362 3.760 4.120 0.003 0.000 0.254 381 V C 2.356 178.430 176.094 -0.033 0.000 1.065 381 V CA 2.436 64.832 62.300 0.160 0.000 1.039 381 V CB -0.594 31.426 31.823 0.329 0.000 0.653 381 V HN 0.322 nan 8.190 nan 0.000 0.450 382 I N -1.885 118.558 120.570 -0.211 0.000 2.163 382 I HA -0.226 3.946 4.170 0.003 0.000 0.240 382 I C 2.156 177.667 176.117 -1.010 0.000 1.081 382 I CA 1.915 62.803 61.300 -0.687 0.000 1.353 382 I CB -0.313 36.932 38.000 -1.259 0.000 1.054 382 I HN 0.411 nan 8.210 nan 0.000 0.407 383 W N 0.121 121.132 121.300 -0.482 0.000 2.998 383 W HA 0.363 5.024 4.660 0.003 0.000 0.336 383 W C 1.216 177.301 176.519 -0.724 0.000 1.112 383 W CA 0.530 57.470 57.345 -0.675 0.000 1.682 383 W CB -0.175 28.842 29.460 -0.738 0.000 1.065 383 W HN 0.303 nan 8.180 nan 0.000 0.570 384 G N 3.139 111.653 108.800 -0.477 0.000 2.295 384 G HA2 -0.309 3.653 3.960 0.003 0.000 0.287 384 G HA3 -0.309 3.653 3.960 0.003 0.000 0.287 384 G C -0.003 174.720 174.900 -0.296 0.000 1.055 384 G CA 1.084 45.999 45.100 -0.309 0.000 0.922 384 G HN 0.396 nan 8.290 nan 0.000 0.503 385 K N -2.006 118.183 120.400 -0.351 0.000 2.639 385 K HA 0.608 4.930 4.320 0.003 0.000 0.279 385 K C -0.285 176.147 176.600 -0.280 0.000 0.976 385 K CA -0.425 55.650 56.287 -0.353 0.000 0.861 385 K CB 0.408 32.847 32.500 -0.100 0.000 1.436 385 K HN 0.539 nan 8.250 nan 0.000 0.400 386 T N 0.803 115.232 114.554 -0.208 0.000 2.832 386 T HA 0.427 4.779 4.350 0.003 0.000 0.296 386 T C -1.939 172.699 174.700 -0.103 0.000 0.968 386 T CA -1.219 60.806 62.100 -0.125 0.000 1.107 386 T CB 0.655 69.515 68.868 -0.013 0.000 0.916 386 T HN 0.490 nan 8.240 nan 0.000 0.517 387 P HA 0.351 nan 4.420 nan 0.000 0.279 387 P C -0.826 176.367 177.300 -0.179 0.000 1.252 387 P CA -0.830 62.095 63.100 -0.291 0.000 0.811 387 P CB 0.910 32.283 31.700 -0.546 0.000 1.035 388 K N 1.702 121.960 120.400 -0.236 0.000 2.276 388 K HA 0.355 4.677 4.320 0.003 0.000 0.285 388 K C -1.027 175.468 176.600 -0.176 0.000 1.062 388 K CA -0.148 56.070 56.287 -0.115 0.000 0.918 388 K CB -0.462 31.953 32.500 -0.141 0.000 1.055 388 K HN 0.144 nan 8.250 nan 0.000 0.477 389 F N 2.764 122.635 119.950 -0.131 0.000 2.370 389 F HA 0.395 4.924 4.527 0.003 0.000 0.324 389 F C 0.454 176.156 175.800 -0.164 0.000 1.116 389 F CA -0.270 57.648 58.000 -0.136 0.000 1.123 389 F CB 1.324 40.260 39.000 -0.106 0.000 1.238 389 F HN 0.326 nan 8.300 nan 0.000 0.536 390 K N 3.314 123.732 120.400 0.031 0.000 2.572 390 K HA 0.443 4.765 4.320 0.003 0.000 0.244 390 K C -1.409 175.186 176.600 -0.008 0.000 0.965 390 K CA -0.302 55.968 56.287 -0.029 0.000 0.943 390 K CB 1.040 33.535 32.500 -0.009 0.000 1.154 390 K HN 0.444 nan 8.250 nan 0.000 0.447 391 L N 4.659 125.809 121.223 -0.121 0.000 2.275 391 L HA 0.373 4.715 4.340 0.003 0.000 0.288 391 L C -1.860 175.027 176.870 0.027 0.000 1.046 391 L CA -1.994 52.773 54.840 -0.121 0.000 0.805 391 L CB 0.927 42.709 42.059 -0.462 0.000 1.193 391 L HN 0.341 nan 8.230 nan 0.000 0.426 392 P HA 0.278 nan 4.420 nan 0.000 0.225 392 P C -0.617 176.776 177.300 0.156 0.000 1.830 392 P CA 0.254 63.432 63.100 0.129 0.000 1.051 392 P CB 0.627 32.406 31.700 0.133 0.000 1.929 393 I N -0.475 120.188 120.570 0.156 0.000 2.947 393 I HA 0.218 4.390 4.170 0.003 0.000 0.301 393 I C -1.310 174.851 176.117 0.073 0.000 1.453 393 I CA -1.093 60.296 61.300 0.147 0.000 0.984 393 I CB 3.029 41.137 38.000 0.180 0.000 1.333 393 I HN -0.054 nan 8.210 nan 0.000 0.475 394 Q N 5.373 125.169 119.800 -0.006 0.000 2.304 394 Q HA 0.129 4.471 4.340 0.003 0.000 0.260 394 Q C 0.775 176.505 176.000 -0.450 0.000 0.965 394 Q CA -0.075 55.632 55.803 -0.159 0.000 0.898 394 Q CB 1.497 30.198 28.738 -0.061 0.000 1.196 394 Q HN 0.663 nan 8.270 nan 0.000 0.402 395 K N 3.485 123.318 120.400 -0.945 0.000 2.059 395 K HA -0.302 4.020 4.320 0.003 0.000 0.212 395 K C 0.997 177.303 176.600 -0.491 0.000 1.050 395 K CA 2.322 57.774 56.287 -1.391 0.000 0.927 395 K CB 0.153 32.041 32.500 -1.020 0.000 0.714 395 K HN 0.685 nan 8.250 nan 0.000 0.447 396 E N 0.030 120.058 120.200 -0.287 0.000 2.038 396 E HA -0.153 4.199 4.350 0.003 0.000 0.195 396 E C 2.040 178.551 176.600 -0.148 0.000 1.000 396 E CA 2.294 58.592 56.400 -0.170 0.000 0.803 396 E CB -0.440 29.185 29.700 -0.124 0.000 0.750 396 E HN 0.405 nan 8.360 nan 0.000 0.448 397 T N 0.484 115.002 114.554 -0.059 0.000 2.622 397 T HA -0.213 4.138 4.350 0.003 0.000 0.266 397 T C 1.391 176.200 174.700 0.183 0.000 1.047 397 T CA 1.368 63.529 62.100 0.101 0.000 1.159 397 T CB -0.606 68.394 68.868 0.220 0.000 0.863 397 T HN 0.421 nan 8.240 nan 0.000 0.422 398 W N 2.229 123.493 121.300 -0.059 0.000 2.338 398 W HA -0.145 4.517 4.660 0.002 0.000 0.304 398 W C 1.783 178.333 176.519 0.052 0.000 1.212 398 W CA 1.416 58.752 57.345 -0.016 0.000 1.264 398 W CB -0.185 29.203 29.460 -0.120 0.000 1.142 398 W HN 0.429 nan 8.180 nan 0.000 0.512 399 E N -0.504 119.733 120.200 0.063 0.000 2.204 399 E HA -0.147 4.205 4.350 0.003 0.000 0.194 399 E C 1.986 178.401 176.600 -0.309 0.000 0.989 399 E CA 1.705 58.078 56.400 -0.046 0.000 0.824 399 E CB -0.241 29.451 29.700 -0.013 0.000 0.756 399 E HN 0.187 nan 8.360 nan 0.000 0.477 400 T N -0.389 113.925 114.554 -0.399 0.000 2.951 400 T HA -0.079 4.272 4.350 0.003 0.000 0.268 400 T C 0.876 175.105 174.700 -0.785 0.000 1.073 400 T CA 0.714 62.357 62.100 -0.762 0.000 1.134 400 T CB 0.042 68.108 68.868 -1.337 0.000 0.884 400 T HN 0.336 nan 8.240 nan 0.000 0.479 401 W N -0.234 120.926 121.300 -0.233 0.000 2.413 401 W HA 0.272 4.933 4.660 0.002 0.000 0.288 401 W C 1.706 178.099 176.519 -0.211 0.000 0.958 401 W CA -1.162 56.075 57.345 -0.180 0.000 1.333 401 W CB -0.544 28.944 29.460 0.046 0.000 1.002 401 W HN 0.339 nan 8.180 nan 0.000 0.562 402 W N 2.052 123.059 121.300 -0.488 0.000 2.317 402 W HA -0.262 4.400 4.660 0.002 0.000 0.318 402 W C 1.653 178.014 176.519 -0.264 0.000 1.227 402 W CA 2.595 59.514 57.345 -0.711 0.000 1.269 402 W CB -1.914 26.412 29.460 -1.889 0.000 1.155 402 W HN -0.176 nan 8.180 nan 0.000 0.484 403 T N -0.302 113.447 114.554 -1.342 0.000 2.802 403 T HA -0.290 4.062 4.350 0.003 0.000 0.269 403 T C 1.387 175.880 174.700 -0.345 0.000 1.062 403 T CA 1.908 63.397 62.100 -1.019 0.000 1.133 403 T CB -0.664 67.419 68.868 -1.307 0.000 0.852 403 T HN 0.119 nan 8.240 nan 0.000 0.485 404 E N 0.960 120.929 120.200 -0.385 0.000 2.333 404 E HA -0.060 4.291 4.350 0.003 0.000 0.198 404 E C 0.403 176.515 176.600 -0.815 0.000 1.007 404 E CA 0.951 56.990 56.400 -0.602 0.000 0.845 404 E CB -0.145 29.038 29.700 -0.863 0.000 0.766 404 E HN 0.901 nan 8.360 nan 0.000 0.507 405 Y N -2.765 117.563 120.300 0.048 0.000 2.779 405 Y HA 0.193 4.745 4.550 0.002 0.000 0.251 405 Y C 0.330 176.347 175.900 0.194 0.000 1.145 405 Y CA -1.193 56.959 58.100 0.086 0.000 1.201 405 Y CB -0.527 37.965 38.460 0.052 0.000 1.281 405 Y HN 0.004 nan 8.280 nan 0.000 0.563 406 W N 3.735 125.116 121.300 0.136 0.000 2.238 406 W HA 0.304 4.965 4.660 0.003 0.000 0.321 406 W C -0.293 176.281 176.519 0.091 0.000 1.293 406 W CA 0.221 57.673 57.345 0.179 0.000 1.204 406 W CB 1.044 30.688 29.460 0.306 0.000 1.167 406 W HN 0.173 nan 8.180 nan 0.000 0.553 407 Q N 3.885 123.430 119.800 -0.426 0.000 2.088 407 Q HA 0.304 4.646 4.340 0.003 0.000 0.270 407 Q C -0.309 175.326 176.000 -0.608 0.000 0.854 407 Q CA -0.240 55.347 55.803 -0.361 0.000 1.104 407 Q CB 1.244 29.852 28.738 -0.218 0.000 1.251 407 Q HN 0.381 nan 8.270 nan 0.000 0.436 408 A N -0.410 121.802 122.820 -1.013 0.000 2.435 408 A HA 0.607 4.929 4.320 0.003 0.000 0.296 408 A C 0.792 178.112 177.584 -0.440 0.000 1.147 408 A CA -0.453 50.967 52.037 -1.029 0.000 0.775 408 A CB 1.060 18.839 19.000 -2.036 0.000 1.340 408 A HN 0.151 nan 8.150 nan 0.000 0.427 409 T N -0.905 113.373 114.554 -0.459 0.000 3.054 409 T HA 0.101 4.452 4.350 0.003 0.000 0.259 409 T C 0.651 175.460 174.700 0.182 0.000 1.092 409 T CA 0.426 62.495 62.100 -0.051 0.000 1.121 409 T CB -0.291 68.570 68.868 -0.011 0.000 0.912 409 T HN 0.687 nan 8.240 nan 0.000 0.489 410 W N 1.077 122.586 121.300 0.348 0.000 2.390 410 W HA 0.757 5.419 4.660 0.003 0.000 0.362 410 W C -1.007 175.939 176.519 0.711 0.000 1.206 410 W CA -1.507 56.082 57.345 0.407 0.000 1.355 410 W CB 0.601 30.246 29.460 0.308 0.000 1.278 410 W HN -0.111 nan 8.180 nan 0.000 0.653 411 I N 2.752 123.903 120.570 0.970 0.000 2.563 411 I HA 0.149 4.321 4.170 0.003 0.000 0.285 411 I C -1.945 174.386 176.117 0.356 0.000 1.123 411 I CA -2.069 59.657 61.300 0.710 0.000 1.059 411 I CB 1.931 40.126 38.000 0.325 0.000 1.229 411 I HN -0.006 nan 8.210 nan 0.000 0.442 412 P HA 0.155 nan 4.420 nan 0.000 0.296 412 P C -0.640 176.536 177.300 -0.208 0.000 1.295 412 P CA -0.068 63.119 63.100 0.145 0.000 0.754 412 P CB 0.980 32.860 31.700 0.300 0.000 1.311 413 E N -1.132 118.983 120.200 -0.141 0.000 2.202 413 E HA 0.431 4.783 4.350 0.003 0.000 0.272 413 E C -0.755 175.710 176.600 -0.225 0.000 0.951 413 E CA -0.103 56.081 56.400 -0.359 0.000 0.813 413 E CB 1.109 30.695 29.700 -0.190 0.000 1.151 413 E HN 0.469 nan 8.360 nan 0.000 0.398 414 W N 0.609 121.802 121.300 -0.178 0.000 3.075 414 W HA 0.574 5.236 4.660 0.004 0.000 0.334 414 W C -1.068 175.152 176.519 -0.499 0.000 1.243 414 W CA -1.058 56.070 57.345 -0.360 0.000 1.170 414 W CB 0.224 29.319 29.460 -0.609 0.000 1.452 414 W HN 0.446 nan 8.180 nan 0.000 0.572 415 E N 0.777 120.800 120.200 -0.295 0.000 2.366 415 E HA 0.657 5.008 4.350 0.003 0.000 0.278 415 E C -1.890 174.329 176.600 -0.634 0.000 0.923 415 E CA -0.912 55.246 56.400 -0.404 0.000 0.761 415 E CB 2.090 31.717 29.700 -0.122 0.000 1.231 415 E HN 0.279 nan 8.360 nan 0.000 0.443 416 F N 1.319 121.260 119.950 -0.015 0.000 2.425 416 F HA 0.600 5.129 4.527 0.004 0.000 0.331 416 F C 0.486 176.279 175.800 -0.011 0.000 1.085 416 F CA -0.700 57.264 58.000 -0.060 0.000 1.028 416 F CB 1.746 40.697 39.000 -0.082 0.000 1.177 416 F HN 0.486 nan 8.300 nan 0.000 0.487 417 V N -0.776 119.226 119.914 0.147 0.000 3.105 417 V HA 0.625 4.746 4.120 0.003 0.000 0.311 417 V C -1.266 174.884 176.094 0.093 0.000 1.287 417 V CA -1.058 61.303 62.300 0.102 0.000 1.066 417 V CB 2.433 34.296 31.823 0.067 0.000 1.105 417 V HN 0.704 nan 8.190 nan 0.000 0.462 418 N N 1.174 119.918 118.700 0.073 0.000 2.696 418 N HA 0.313 5.055 4.740 0.003 0.000 0.246 418 N C -0.500 175.042 175.510 0.054 0.000 1.057 418 N CA -0.272 52.814 53.050 0.060 0.000 0.867 418 N CB 1.339 39.858 38.487 0.053 0.000 1.141 418 N HN 0.851 nan 8.380 nan 0.000 0.517 419 T N 2.915 117.499 114.554 0.051 0.000 2.800 419 T HA 0.040 4.392 4.350 0.003 0.000 0.283 419 T C -2.088 172.632 174.700 0.033 0.000 0.999 419 T CA -0.081 62.046 62.100 0.045 0.000 1.176 419 T CB 0.020 68.907 68.868 0.031 0.000 0.973 419 T HN 0.187 nan 8.240 nan 0.000 0.519 420 P HA 0.202 nan 4.420 nan 0.000 0.271 420 P C -1.852 175.443 177.300 -0.008 0.000 1.216 420 P CA -1.481 61.638 63.100 0.031 0.000 0.771 420 P CB 0.487 32.226 31.700 0.064 0.000 0.864 421 P HA -0.102 nan 4.420 nan 0.000 0.221 421 P C 1.194 178.434 177.300 -0.100 0.000 1.145 421 P CA 1.103 64.175 63.100 -0.046 0.000 0.795 421 P CB 0.070 31.752 31.700 -0.030 0.000 0.775 422 L N -1.459 119.674 121.223 -0.149 0.000 2.162 422 L HA -0.077 4.265 4.340 0.003 0.000 0.205 422 L C 2.154 178.681 176.870 -0.572 0.000 1.086 422 L CA 0.910 55.546 54.840 -0.340 0.000 0.778 422 L CB -0.579 41.250 42.059 -0.384 0.000 0.928 422 L HN -0.157 nan 8.230 nan 0.000 0.446 423 V N -0.080 119.602 119.914 -0.387 0.000 2.392 423 V HA -0.282 3.840 4.120 0.003 0.000 0.249 423 V C 2.580 178.632 176.094 -0.070 0.000 1.059 423 V CA 1.512 63.644 62.300 -0.280 0.000 1.051 423 V CB -0.637 31.247 31.823 0.103 0.000 0.658 423 V HN 0.378 nan 8.190 nan 0.000 0.455 424 K N 0.090 120.456 120.400 -0.057 0.000 2.031 424 K HA -0.091 4.231 4.320 0.003 0.000 0.205 424 K C 2.044 178.611 176.600 -0.056 0.000 1.049 424 K CA 1.304 57.586 56.287 -0.009 0.000 0.939 424 K CB -0.443 32.036 32.500 -0.035 0.000 0.717 424 K HN 0.292 nan 8.250 nan 0.000 0.438 425 L N 0.533 121.684 121.223 -0.120 0.000 2.131 425 L HA -0.176 4.166 4.340 0.003 0.000 0.210 425 L C 2.249 179.038 176.870 -0.135 0.000 1.092 425 L CA 1.361 56.133 54.840 -0.114 0.000 0.759 425 L CB -1.235 40.760 42.059 -0.107 0.000 0.903 425 L HN 0.400 nan 8.230 nan 0.000 0.435 426 W N -0.375 120.672 121.300 -0.421 0.000 2.413 426 W HA -0.251 4.410 4.660 0.003 0.000 0.315 426 W C 2.146 178.479 176.519 -0.311 0.000 1.186 426 W CA 1.102 58.169 57.345 -0.464 0.000 1.326 426 W CB -0.518 28.370 29.460 -0.953 0.000 1.153 426 W HN 0.128 nan 8.180 nan 0.000 0.489 427 Y N 1.450 121.710 120.300 -0.066 0.000 2.680 427 Y HA -0.144 4.407 4.550 0.003 0.000 0.303 427 Y C 2.599 178.415 175.900 -0.141 0.000 1.166 427 Y CA 1.581 59.627 58.100 -0.090 0.000 1.344 427 Y CB -1.044 37.452 38.460 0.060 0.000 1.002 427 Y HN 0.239 nan 8.280 nan 0.000 0.537 428 Q N -0.385 119.381 119.800 -0.057 0.000 2.245 428 Q HA -0.094 4.247 4.340 0.003 0.000 0.201 428 Q C 1.244 177.167 176.000 -0.128 0.000 0.955 428 Q CA 0.655 56.418 55.803 -0.066 0.000 0.870 428 Q CB 0.031 28.723 28.738 -0.078 0.000 0.945 428 Q HN 0.387 nan 8.270 nan 0.000 0.461 429 L N 1.371 122.439 121.223 -0.257 0.000 2.552 429 L HA 0.030 4.372 4.340 0.003 0.000 0.227 429 L C 1.506 178.219 176.870 -0.263 0.000 1.146 429 L CA 1.017 55.668 54.840 -0.315 0.000 0.858 429 L CB -0.530 41.195 42.059 -0.558 0.000 0.969 429 L HN 0.222 nan 8.230 nan 0.000 0.451 430 E N 0.325 120.416 120.200 -0.182 0.000 3.533 430 E HA -0.228 4.124 4.350 0.003 0.000 0.478 430 E C 0.993 177.562 176.600 -0.052 0.000 0.791 430 E CA 0.826 57.177 56.400 -0.081 0.000 3.034 430 E CB -0.027 29.680 29.700 0.011 0.000 0.943 430 E HN 0.060 nan 8.360 nan 0.000 0.476 431 K N 1.609 122.000 120.400 -0.016 0.000 2.765 431 K HA 0.020 4.342 4.320 0.003 0.000 0.246 431 K C -0.752 175.841 176.600 -0.012 0.000 1.254 431 K CA 0.117 56.400 56.287 -0.006 0.000 1.219 431 K CB 0.061 32.570 32.500 0.015 0.000 1.747 431 K HN 0.172 nan 8.250 nan 0.000 0.372 432 E N 4.351 124.531 120.200 -0.033 0.000 1.802 432 E HA 0.082 4.434 4.350 0.003 0.000 0.265 432 E C -2.168 174.417 176.600 -0.026 0.000 1.168 432 E CA -1.748 54.633 56.400 -0.031 0.000 1.033 432 E CB 0.603 30.273 29.700 -0.051 0.000 1.095 432 E HN 0.486 nan 8.360 nan 0.000 0.436 433 P HA -0.190 nan 4.420 nan 0.000 0.260 433 P C 0.777 178.069 177.300 -0.012 0.000 1.147 433 P CA 0.052 63.147 63.100 -0.007 0.000 0.758 433 P CB 0.363 32.063 31.700 0.000 0.000 0.744 434 I N 0.000 120.564 120.570 -0.009 0.000 2.984 434 I HA 0.000 4.172 4.170 0.003 0.000 0.288 434 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 434 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 434 I HN 0.000 nan 8.210 nan 0.000 0.494