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 3kjv_1_B DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFXXXXXX XPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRXX XXXXXXXXXX XXXXXXXXXE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLSKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEK 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 0.000 177.325 177.300 0.041 0.000 1.155 4 P CA 0.000 63.122 63.100 0.036 0.000 0.800 4 P CB 0.000 31.718 31.700 0.030 0.000 0.726 5 I N 2.383 122.982 120.570 0.048 0.000 2.671 5 I HA 0.276 4.446 4.170 0.000 0.000 0.285 5 I C 0.539 176.693 176.117 0.063 0.000 1.148 5 I CA 0.075 61.410 61.300 0.057 0.000 1.386 5 I CB 1.163 39.205 38.000 0.069 0.000 1.406 5 I HN 0.410 nan 8.210 nan 0.000 0.540 6 E N 5.196 125.431 120.200 0.058 0.000 2.319 6 E HA 0.233 4.584 4.350 0.000 0.000 0.268 6 E C -0.367 176.274 176.600 0.068 0.000 1.050 6 E CA -0.279 56.155 56.400 0.057 0.000 0.878 6 E CB 1.240 30.967 29.700 0.045 0.000 1.066 6 E HN 0.489 nan 8.360 nan 0.000 0.406 7 T N 2.414 117.009 114.554 0.069 0.000 2.823 7 T HA 0.454 4.804 4.350 0.000 0.000 0.279 7 T C -1.291 173.451 174.700 0.069 0.000 0.998 7 T CA -0.747 61.401 62.100 0.079 0.000 0.994 7 T CB 0.889 69.810 68.868 0.087 0.000 0.960 7 T HN 0.262 nan 8.240 nan 0.000 0.448 8 V N 8.086 128.042 119.914 0.070 0.000 2.407 8 V HA 0.616 4.736 4.120 0.000 0.000 0.278 8 V C -2.102 174.020 176.094 0.046 0.000 1.037 8 V CA -2.213 60.119 62.300 0.053 0.000 0.900 8 V CB 1.357 33.207 31.823 0.046 0.000 0.983 8 V HN 0.853 nan 8.190 nan 0.000 0.459 9 P HA 0.268 nan 4.420 nan 0.000 0.269 9 P C -0.811 176.490 177.300 0.000 0.000 1.209 9 P CA 0.312 63.437 63.100 0.040 0.000 0.776 9 P CB 1.276 33.004 31.700 0.048 0.000 0.876 10 V N -0.383 119.510 119.914 -0.035 0.000 3.159 10 V HA 0.904 5.025 4.120 0.000 0.000 0.308 10 V C -0.793 175.264 176.094 -0.062 0.000 1.190 10 V CA -0.965 61.254 62.300 -0.135 0.000 1.037 10 V CB 2.365 33.976 31.823 -0.355 0.000 1.060 10 V HN 0.874 nan 8.190 nan 0.000 0.437 11 K N 1.469 121.844 120.400 -0.042 0.000 2.644 11 K HA 0.717 5.037 4.320 0.000 0.000 0.284 11 K C -2.090 174.551 176.600 0.067 0.000 1.023 11 K CA -1.052 55.297 56.287 0.105 0.000 0.809 11 K CB 1.141 33.694 32.500 0.089 0.000 1.504 11 K HN 0.549 nan 8.250 nan 0.000 0.365 12 L N 1.502 122.740 121.223 0.026 0.000 2.344 12 L HA 0.452 4.792 4.340 0.000 0.000 0.272 12 L C 0.074 176.931 176.870 -0.023 0.000 1.035 12 L CA -0.541 54.288 54.840 -0.019 0.000 0.807 12 L CB 0.950 42.932 42.059 -0.128 0.000 1.237 12 L HN 0.511 nan 8.230 nan 0.000 0.442 13 K N 1.523 121.907 120.400 -0.026 0.000 2.604 13 K HA -0.069 4.251 4.320 0.000 0.000 0.278 13 K C -2.210 174.380 176.600 -0.017 0.000 0.975 13 K CA -0.722 55.548 56.287 -0.028 0.000 1.066 13 K CB -0.184 32.303 32.500 -0.022 0.000 0.840 13 K HN 0.344 nan 8.250 nan 0.000 0.491 14 P HA 0.016 nan 4.420 nan 0.000 0.271 14 P C 0.467 177.771 177.300 0.006 0.000 1.220 14 P CA 0.482 63.581 63.100 -0.002 0.000 0.768 14 P CB 0.907 32.603 31.700 -0.006 0.000 0.848 15 G N 2.074 110.884 108.800 0.016 0.000 2.205 15 G HA2 -0.287 3.674 3.960 0.000 0.000 0.261 15 G HA3 -0.287 3.674 3.960 0.000 0.000 0.261 15 G C 0.162 175.080 174.900 0.029 0.000 0.980 15 G CA -0.120 44.994 45.100 0.024 0.000 0.632 15 G HN 0.456 nan 8.290 nan 0.000 0.533 16 M N 0.299 119.912 119.600 0.022 0.000 2.444 16 M HA 0.579 5.059 4.480 0.000 0.000 0.319 16 M C -0.307 176.015 176.300 0.037 0.000 1.183 16 M CA -0.624 54.691 55.300 0.026 0.000 1.032 16 M CB 1.341 33.946 32.600 0.008 0.000 1.569 16 M HN 0.145 nan 8.290 nan 0.000 0.468 17 D N 0.140 120.581 120.400 0.069 0.000 2.419 17 D HA 0.535 5.176 4.640 0.000 0.000 0.234 17 D C -0.307 176.065 176.300 0.121 0.000 1.014 17 D CA -0.169 53.919 54.000 0.147 0.000 0.919 17 D CB 1.730 42.663 40.800 0.222 0.000 1.366 17 D HN 0.666 nan 8.370 nan 0.000 0.490 18 G N 0.824 109.714 108.800 0.150 0.000 2.716 18 G HA2 0.321 4.282 3.960 0.000 0.000 0.251 18 G HA3 0.321 4.282 3.960 0.000 0.000 0.251 18 G C -2.203 172.857 174.900 0.267 0.000 1.224 18 G CA -0.704 44.370 45.100 -0.043 0.000 0.891 18 G HN 0.426 nan 8.290 nan 0.000 0.561 19 P HA 0.277 nan 4.420 nan 0.000 0.274 19 P C -1.038 176.418 177.300 0.261 0.000 1.231 19 P CA -0.191 63.028 63.100 0.199 0.000 0.790 19 P CB 1.077 32.858 31.700 0.135 0.000 0.951 20 K N 1.429 121.930 120.400 0.168 0.000 2.752 20 K HA 0.391 4.711 4.320 0.000 0.000 0.199 20 K C -1.109 175.543 176.600 0.087 0.000 1.069 20 K CA -0.540 55.817 56.287 0.117 0.000 1.033 20 K CB 1.324 33.873 32.500 0.082 0.000 1.229 20 K HN 0.170 nan 8.250 nan 0.000 0.572 21 V N 2.208 122.172 119.914 0.083 0.000 2.459 21 V HA 0.280 4.401 4.120 0.000 0.000 0.295 21 V C 0.171 176.309 176.094 0.075 0.000 1.029 21 V CA -0.973 61.380 62.300 0.089 0.000 0.874 21 V CB 1.687 33.570 31.823 0.100 0.000 0.985 21 V HN 0.460 nan 8.190 nan 0.000 0.438 22 K N 2.601 123.058 120.400 0.095 0.000 2.326 22 K HA 0.260 4.581 4.320 0.000 0.000 0.275 22 K C -0.052 176.601 176.600 0.087 0.000 1.018 22 K CA -0.326 56.009 56.287 0.080 0.000 0.962 22 K CB 0.934 33.489 32.500 0.090 0.000 0.953 22 K HN 0.676 nan 8.250 nan 0.000 0.475 23 Q N 2.778 122.584 119.800 0.010 0.000 2.373 23 Q HA 0.103 4.444 4.340 0.000 0.000 0.255 23 Q C -1.371 174.645 176.000 0.026 0.000 0.980 23 Q CA -0.116 55.629 55.803 -0.097 0.000 0.882 23 Q CB 0.496 29.163 28.738 -0.119 0.000 1.249 23 Q HN 0.443 nan 8.270 nan 0.000 0.438 24 W N 3.048 124.348 121.300 0.001 0.000 2.647 24 W HA 0.730 5.391 4.660 0.001 0.000 0.353 24 W C -2.505 173.984 176.519 -0.049 0.000 1.080 24 W CA -2.884 54.443 57.345 -0.031 0.000 1.208 24 W CB -0.470 28.962 29.460 -0.045 0.000 1.396 24 W HN 0.534 nan 8.180 nan 0.000 0.573 25 P HA -0.005 nan 4.420 nan 0.000 0.261 25 P C -0.414 176.966 177.300 0.133 0.000 1.183 25 P CA 0.580 63.748 63.100 0.113 0.000 0.761 25 P CB 0.765 32.497 31.700 0.053 0.000 0.785 26 L N 2.529 123.778 121.223 0.044 0.000 2.376 26 L HA 0.525 4.866 4.340 0.000 0.000 0.267 26 L C 1.311 178.185 176.870 0.006 0.000 1.035 26 L CA -0.835 54.024 54.840 0.032 0.000 0.800 26 L CB 1.189 43.242 42.059 -0.009 0.000 1.290 26 L HN 0.336 nan 8.230 nan 0.000 0.462 27 T N -3.773 110.783 114.554 0.004 0.000 2.934 27 T HA 0.246 4.597 4.350 0.000 0.000 0.283 27 T C 0.711 175.389 174.700 -0.035 0.000 1.005 27 T CA -0.779 61.318 62.100 -0.005 0.000 1.041 27 T CB 1.470 70.353 68.868 0.024 0.000 1.042 27 T HN 0.633 nan 8.240 nan 0.000 0.505 28 E N 0.839 121.021 120.200 -0.030 0.000 2.085 28 E HA -0.235 4.115 4.350 0.000 0.000 0.194 28 E C 1.961 178.504 176.600 -0.096 0.000 0.994 28 E CA 1.658 58.028 56.400 -0.051 0.000 0.801 28 E CB -0.251 29.431 29.700 -0.030 0.000 0.743 28 E HN 0.950 nan 8.360 nan 0.000 0.453 29 E N 1.702 121.852 120.200 -0.083 0.000 2.150 29 E HA -0.134 4.216 4.350 0.000 0.000 0.193 29 E C 1.858 178.181 176.600 -0.463 0.000 0.985 29 E CA 0.783 57.080 56.400 -0.173 0.000 0.814 29 E CB -0.090 29.624 29.700 0.023 0.000 0.752 29 E HN 0.100 nan 8.360 nan 0.000 0.466 30 K N 0.709 120.930 120.400 -0.300 0.000 2.031 30 K HA -0.011 4.309 4.320 0.000 0.000 0.205 30 K C 2.245 178.674 176.600 -0.285 0.000 1.049 30 K CA 1.236 57.320 56.287 -0.339 0.000 0.939 30 K CB -0.135 32.339 32.500 -0.044 0.000 0.717 30 K HN 0.176 nan 8.250 nan 0.000 0.438 31 I N 1.401 121.865 120.570 -0.177 0.000 2.127 31 I HA -0.322 3.848 4.170 0.000 0.000 0.241 31 I C 2.227 178.237 176.117 -0.179 0.000 1.075 31 I CA 1.511 62.729 61.300 -0.136 0.000 1.334 31 I CB -0.295 37.652 38.000 -0.089 0.000 1.040 31 I HN 0.084 nan 8.210 nan 0.000 0.405 32 K N 0.877 121.152 120.400 -0.208 0.000 2.103 32 K HA -0.150 4.170 4.320 0.000 0.000 0.207 32 K C 2.223 178.656 176.600 -0.279 0.000 1.048 32 K CA 1.578 57.743 56.287 -0.203 0.000 0.930 32 K CB -0.287 32.106 32.500 -0.178 0.000 0.716 32 K HN 0.358 nan 8.250 nan 0.000 0.444 33 A N 0.789 123.321 122.820 -0.480 0.000 2.015 33 A HA -0.072 4.249 4.320 0.000 0.000 0.219 33 A C 2.003 179.391 177.584 -0.327 0.000 1.163 33 A CA 1.017 52.707 52.037 -0.577 0.000 0.646 33 A CB -0.356 17.851 19.000 -1.323 0.000 0.806 33 A HN 0.172 nan 8.150 nan 0.000 0.448 34 L N -0.727 120.338 121.223 -0.263 0.000 2.131 34 L HA -0.085 4.255 4.340 0.000 0.000 0.206 34 L C 2.387 179.190 176.870 -0.112 0.000 1.087 34 L CA 0.686 55.435 54.840 -0.150 0.000 0.767 34 L CB -0.200 41.795 42.059 -0.107 0.000 0.917 34 L HN 0.243 nan 8.230 nan 0.000 0.441 35 V N -0.106 119.745 119.914 -0.106 0.000 2.515 35 V HA -0.272 3.849 4.120 0.000 0.000 0.250 35 V C 2.357 178.400 176.094 -0.084 0.000 1.058 35 V CA 1.778 64.036 62.300 -0.070 0.000 1.064 35 V CB -0.348 31.442 31.823 -0.055 0.000 0.675 35 V HN 0.501 nan 8.190 nan 0.000 0.461 36 E N 0.900 121.035 120.200 -0.108 0.000 2.028 36 E HA -0.202 4.149 4.350 0.000 0.000 0.191 36 E C 2.059 178.608 176.600 -0.085 0.000 0.988 36 E CA 1.968 58.313 56.400 -0.092 0.000 0.799 36 E CB -0.129 29.507 29.700 -0.106 0.000 0.755 36 E HN 0.748 nan 8.360 nan 0.000 0.447 37 I N -1.352 119.161 120.570 -0.096 0.000 3.419 37 I HA 0.004 4.175 4.170 0.000 0.000 0.286 37 I C 1.998 178.027 176.117 -0.147 0.000 1.268 37 I CA -0.039 61.206 61.300 -0.091 0.000 1.414 37 I CB -0.312 37.655 38.000 -0.056 0.000 1.074 37 I HN 0.155 nan 8.210 nan 0.000 0.457 38 C N 1.607 120.796 119.300 -0.185 0.000 2.457 38 C HA -0.084 4.377 4.460 0.000 0.000 0.278 38 C C 2.990 177.812 174.990 -0.281 0.000 1.309 38 C CA 1.563 60.379 59.018 -0.336 0.000 1.735 38 C CB -0.851 26.615 27.740 -0.455 0.000 1.992 38 C HN 0.559 nan 8.230 nan 0.000 0.493 39 T N 0.774 115.242 114.554 -0.144 0.000 2.607 39 T HA -0.233 4.117 4.350 0.000 0.000 0.267 39 T C 1.610 176.256 174.700 -0.090 0.000 1.049 39 T CA 1.992 64.044 62.100 -0.079 0.000 1.162 39 T CB -0.312 68.526 68.868 -0.049 0.000 0.863 39 T HN 0.550 nan 8.240 nan 0.000 0.424 40 E N 0.463 120.606 120.200 -0.094 0.000 2.085 40 E HA -0.014 4.336 4.350 0.000 0.000 0.194 40 E C 2.182 178.707 176.600 -0.126 0.000 0.994 40 E CA 0.986 57.334 56.400 -0.086 0.000 0.801 40 E CB -0.206 29.453 29.700 -0.069 0.000 0.743 40 E HN 0.404 nan 8.360 nan 0.000 0.453 41 M N 0.236 119.723 119.600 -0.187 0.000 2.358 41 M HA -0.158 4.322 4.480 0.000 0.000 0.264 41 M C 1.888 178.043 176.300 -0.243 0.000 1.064 41 M CA 1.449 56.589 55.300 -0.267 0.000 1.093 41 M CB -0.320 32.076 32.600 -0.340 0.000 1.401 41 M HN 0.212 nan 8.290 nan 0.000 0.440 42 E N -0.098 119.994 120.200 -0.180 0.000 2.162 42 E HA -0.036 4.314 4.350 0.000 0.000 0.193 42 E C 1.723 178.285 176.600 -0.062 0.000 0.953 42 E CA 0.108 56.448 56.400 -0.100 0.000 0.849 42 E CB -0.195 29.498 29.700 -0.011 0.000 0.810 42 E HN 0.285 nan 8.360 nan 0.000 0.470 43 K N 1.056 121.423 120.400 -0.056 0.000 2.044 43 K HA -0.162 4.158 4.320 0.000 0.000 0.210 43 K C 1.647 178.225 176.600 -0.037 0.000 1.049 43 K CA 1.787 58.051 56.287 -0.038 0.000 0.927 43 K CB -0.149 32.330 32.500 -0.034 0.000 0.713 43 K HN 0.326 nan 8.250 nan 0.000 0.443 44 E N -0.125 120.043 120.200 -0.053 0.000 2.463 44 E HA 0.034 4.385 4.350 0.000 0.000 0.191 44 E C 0.480 177.057 176.600 -0.038 0.000 1.083 44 E CA 0.175 56.551 56.400 -0.040 0.000 0.872 44 E CB 0.160 29.832 29.700 -0.047 0.000 0.966 44 E HN 0.486 nan 8.360 nan 0.000 0.491 45 G N 2.045 110.818 108.800 -0.044 0.000 2.198 45 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 45 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 45 G C 0.689 175.570 174.900 -0.032 0.000 1.042 45 G CA 0.791 45.875 45.100 -0.027 0.000 0.791 45 G HN 0.270 nan 8.290 nan 0.000 0.502 46 K N -0.849 119.498 120.400 -0.088 0.000 2.387 46 K HA 0.437 4.757 4.320 0.000 0.000 0.197 46 K C 1.313 177.827 176.600 -0.143 0.000 1.127 46 K CA 0.963 57.182 56.287 -0.113 0.000 0.950 46 K CB 0.487 32.825 32.500 -0.270 0.000 1.017 46 K HN 0.758 nan 8.250 nan 0.000 0.519 47 I N -1.711 118.740 120.570 -0.198 0.000 2.892 47 I HA 0.517 4.687 4.170 0.000 0.000 0.306 47 I C -0.352 175.724 176.117 -0.068 0.000 1.078 47 I CA -0.976 60.209 61.300 -0.191 0.000 1.032 47 I CB 2.283 40.054 38.000 -0.381 0.000 1.229 47 I HN -0.106 nan 8.210 nan 0.000 0.435 48 S N 2.876 118.564 115.700 -0.021 0.000 2.786 48 S HA 0.651 5.122 4.470 0.000 0.000 0.307 48 S C -0.564 174.051 174.600 0.025 0.000 1.121 48 S CA -0.850 57.354 58.200 0.007 0.000 0.975 48 S CB 1.724 64.914 63.200 -0.017 0.000 1.220 48 S HN 0.747 nan 8.310 nan 0.000 0.550 49 K N 0.104 120.456 120.400 -0.080 0.000 2.203 49 K HA 0.731 5.052 4.320 0.000 0.000 0.251 49 K C -1.146 175.317 176.600 -0.229 0.000 0.944 49 K CA -0.783 55.336 56.287 -0.280 0.000 0.829 49 K CB 1.071 33.361 32.500 -0.349 0.000 1.125 49 K HN 0.703 nan 8.250 nan 0.000 0.430 50 I N -0.696 119.705 120.570 -0.282 0.000 2.769 50 I HA 0.679 4.849 4.170 0.000 0.000 0.298 50 I C 0.037 176.037 176.117 -0.197 0.000 1.128 50 I CA -0.712 60.472 61.300 -0.194 0.000 1.031 50 I CB 2.167 40.078 38.000 -0.148 0.000 1.235 50 I HN 0.559 nan 8.210 nan 0.000 0.423 51 G N 2.501 111.212 108.800 -0.148 0.000 2.531 51 G HA2 0.569 4.529 3.960 0.000 0.000 0.281 51 G HA3 0.569 4.529 3.960 0.000 0.000 0.281 51 G C -1.914 172.913 174.900 -0.121 0.000 1.382 51 G CA -1.098 43.921 45.100 -0.134 0.000 1.045 51 G HN 0.594 nan 8.290 nan 0.000 0.533 52 P HA 0.012 nan 4.420 nan 0.000 0.241 52 P C 1.100 178.339 177.300 -0.101 0.000 1.191 52 P CA 0.623 63.663 63.100 -0.100 0.000 0.771 52 P CB 0.268 31.916 31.700 -0.087 0.000 0.929 53 E N -0.378 119.764 120.200 -0.097 0.000 2.516 53 E HA -0.088 4.262 4.350 0.000 0.000 0.199 53 E C 0.189 176.720 176.600 -0.114 0.000 1.069 53 E CA 0.253 56.595 56.400 -0.096 0.000 0.876 53 E CB -0.782 28.871 29.700 -0.079 0.000 0.843 53 E HN 0.124 nan 8.360 nan 0.000 0.530 54 N N 2.347 120.976 118.700 -0.119 0.000 2.527 54 N HA 0.100 4.840 4.740 0.000 0.000 0.236 54 N C -1.742 173.654 175.510 -0.191 0.000 0.999 54 N CA -2.007 50.967 53.050 -0.127 0.000 0.935 54 N CB 1.526 39.965 38.487 -0.080 0.000 1.132 54 N HN -0.125 nan 8.380 nan 0.000 0.511 55 P HA -0.037 nan 4.420 nan 0.000 0.226 55 P C -0.255 176.805 177.300 -0.400 0.000 1.153 55 P CA 0.853 63.690 63.100 -0.437 0.000 0.777 55 P CB 0.154 31.489 31.700 -0.608 0.000 0.794 56 Y N 0.538 120.801 120.300 -0.062 0.000 2.408 56 Y HA 0.517 5.068 4.550 0.000 0.000 0.324 56 Y C 0.991 176.879 175.900 -0.020 0.000 1.302 56 Y CA -0.485 57.599 58.100 -0.026 0.000 1.384 56 Y CB 0.341 38.781 38.460 -0.034 0.000 1.367 56 Y HN -0.118 nan 8.280 nan 0.000 0.525 57 N N -1.428 117.383 118.700 0.186 0.000 3.997 57 N HA 0.347 5.087 4.740 0.000 0.000 0.209 57 N C -2.177 173.373 175.510 0.068 0.000 1.108 57 N CA -0.424 52.684 53.050 0.096 0.000 1.020 57 N CB 1.130 39.645 38.487 0.047 0.000 1.628 57 N HN 0.596 nan 8.380 nan 0.000 0.588 58 T N 2.497 117.060 114.554 0.015 0.000 2.916 58 T HA 0.578 4.929 4.350 0.000 0.000 0.298 58 T C -2.892 171.730 174.700 -0.130 0.000 1.031 58 T CA -1.003 61.047 62.100 -0.084 0.000 0.993 58 T CB 2.050 70.753 68.868 -0.275 0.000 1.045 58 T HN 0.340 nan 8.240 nan 0.000 0.454 59 P HA 0.374 nan 4.420 nan 0.000 0.272 59 P C -0.759 176.350 177.300 -0.319 0.000 1.230 59 P CA -0.441 62.471 63.100 -0.313 0.000 0.788 59 P CB 0.660 32.026 31.700 -0.558 0.000 0.949 60 V N -0.752 118.958 119.914 -0.340 0.000 2.841 60 V HA 0.813 4.933 4.120 0.000 0.000 0.310 60 V C -0.656 175.375 176.094 -0.104 0.000 1.090 60 V CA -0.862 61.314 62.300 -0.205 0.000 0.930 60 V CB 1.480 33.170 31.823 -0.221 0.000 1.014 60 V HN 0.569 nan 8.190 nan 0.000 0.425 61 F N 1.590 121.396 119.950 -0.240 0.000 2.876 61 F HA 1.083 5.610 4.527 0.000 0.000 0.358 61 F C -0.203 175.583 175.800 -0.022 0.000 1.209 61 F CA -1.654 56.272 58.000 -0.123 0.000 1.051 61 F CB 0.998 39.983 39.000 -0.025 0.000 1.474 61 F HN 0.970 nan 8.300 nan 0.000 0.521 62 A N 0.747 123.564 122.820 -0.004 0.000 2.455 62 A HA 0.762 5.082 4.320 0.000 0.000 0.300 62 A C -2.072 175.680 177.584 0.281 0.000 1.040 62 A CA -0.529 51.535 52.037 0.044 0.000 0.697 62 A CB 1.345 20.392 19.000 0.080 0.000 1.265 62 A HN 0.766 nan 8.150 nan 0.000 0.407 63 I N 0.968 121.659 120.570 0.202 0.000 2.474 63 I HA 0.508 4.679 4.170 0.000 0.000 0.294 63 I C 0.115 176.197 176.117 -0.058 0.000 1.005 63 I CA -0.840 60.533 61.300 0.121 0.000 1.113 63 I CB 1.974 40.015 38.000 0.069 0.000 1.289 63 I HN 0.568 nan 8.210 nan 0.000 0.436 64 K N 6.216 126.386 120.400 -0.384 0.000 2.278 64 K HA 0.149 4.469 4.320 0.000 0.000 0.237 64 K C 0.986 177.392 176.600 -0.324 0.000 1.229 64 K CA 0.213 56.092 56.287 -0.679 0.000 1.155 64 K CB -0.066 31.934 32.500 -0.834 0.000 1.590 64 K HN 0.385 nan 8.250 nan 0.000 0.290 65 K N 1.462 121.736 120.400 -0.209 0.000 2.442 65 K HA -0.096 4.225 4.320 0.000 0.000 0.198 65 K C 0.185 176.709 176.600 -0.126 0.000 1.044 65 K CA 1.023 57.230 56.287 -0.132 0.000 0.948 65 K CB 0.167 32.612 32.500 -0.092 0.000 0.762 65 K HN 0.457 nan 8.250 nan 0.000 0.472 66 K N -0.372 119.939 120.400 -0.148 0.000 2.208 66 K HA 0.024 4.344 4.320 0.000 0.000 0.240 66 K C 0.171 176.696 176.600 -0.125 0.000 1.088 66 K CA -0.318 55.901 56.287 -0.114 0.000 0.902 66 K CB 1.158 33.604 32.500 -0.090 0.000 1.355 66 K HN -0.297 nan 8.250 nan 0.000 0.526 67 D N 0.052 120.399 120.400 -0.088 0.000 2.363 67 D HA -0.040 4.600 4.640 0.000 0.000 0.220 67 D C 0.541 176.789 176.300 -0.086 0.000 0.994 67 D CA 0.393 54.346 54.000 -0.078 0.000 0.890 67 D CB 0.170 40.942 40.800 -0.045 0.000 0.906 67 D HN 0.455 nan 8.370 nan 0.000 0.530 68 S N -1.859 113.784 115.700 -0.094 0.000 2.549 68 S HA 0.212 4.682 4.470 0.000 0.000 0.260 68 S C 0.820 175.352 174.600 -0.113 0.000 1.217 68 S CA -0.320 57.834 58.200 -0.078 0.000 1.001 68 S CB 0.687 63.852 63.200 -0.057 0.000 1.059 68 S HN 0.000 nan 8.310 nan 0.000 0.537 69 T N 0.390 114.908 114.554 -0.061 0.000 3.293 69 T HA 0.354 4.704 4.350 0.000 0.000 0.276 69 T C -0.192 174.531 174.700 0.040 0.000 1.003 69 T CA -0.270 61.819 62.100 -0.018 0.000 0.916 69 T CB -0.387 68.513 68.868 0.053 0.000 1.134 69 T HN 0.488 nan 8.240 nan 0.000 0.530 70 K N 1.315 121.694 120.400 -0.035 0.000 2.389 70 K HA 0.329 4.649 4.320 0.000 0.000 0.261 70 K C -1.275 175.331 176.600 0.010 0.000 1.014 70 K CA -0.705 55.608 56.287 0.044 0.000 0.920 70 K CB 0.829 33.342 32.500 0.022 0.000 1.149 70 K HN 0.160 nan 8.250 nan 0.000 0.444 71 W N 3.067 124.361 121.300 -0.010 0.000 2.261 71 W HA 0.329 4.990 4.660 0.000 0.000 0.323 71 W C 0.643 177.148 176.519 -0.022 0.000 1.243 71 W CA -0.383 56.952 57.345 -0.017 0.000 1.210 71 W CB 0.769 30.217 29.460 -0.020 0.000 1.149 71 W HN 0.349 nan 8.180 nan 0.000 0.562 72 R N 2.072 122.683 120.500 0.185 0.000 2.664 72 R HA 0.438 4.778 4.340 0.000 0.000 0.286 72 R C -0.835 175.511 176.300 0.076 0.000 0.967 72 R CA -1.072 55.090 56.100 0.103 0.000 0.933 72 R CB 1.100 31.422 30.300 0.037 0.000 1.146 72 R HN 0.447 nan 8.270 nan 0.000 0.468 73 K N 3.102 123.517 120.400 0.026 0.000 2.307 73 K HA 0.386 4.706 4.320 0.000 0.000 0.263 73 K C -1.261 175.280 176.600 -0.098 0.000 0.973 73 K CA -0.791 55.455 56.287 -0.069 0.000 0.846 73 K CB 1.179 33.634 32.500 -0.074 0.000 1.100 73 K HN 0.202 nan 8.250 nan 0.000 0.438 74 L N 1.024 122.104 121.223 -0.237 0.000 2.342 74 L HA 0.686 5.026 4.340 0.000 0.000 0.271 74 L C -0.639 176.102 176.870 -0.215 0.000 1.008 74 L CA -1.300 53.441 54.840 -0.165 0.000 0.818 74 L CB 1.440 43.434 42.059 -0.110 0.000 1.296 74 L HN 0.382 nan 8.230 nan 0.000 0.427 75 V N 0.923 120.790 119.914 -0.078 0.000 2.435 75 V HA 0.256 4.377 4.120 0.000 0.000 0.290 75 V C -0.150 175.932 176.094 -0.021 0.000 1.030 75 V CA -0.329 61.852 62.300 -0.198 0.000 0.881 75 V CB 1.431 32.963 31.823 -0.484 0.000 0.983 75 V HN 0.869 nan 8.190 nan 0.000 0.445 76 D N 3.714 124.139 120.400 0.042 0.000 2.597 76 D HA 0.060 4.700 4.640 0.000 0.000 0.228 76 D C 0.549 176.896 176.300 0.078 0.000 1.120 76 D CA 0.004 54.129 54.000 0.209 0.000 1.083 76 D CB -0.151 40.873 40.800 0.372 0.000 1.116 76 D HN 0.429 nan 8.370 nan 0.000 0.487 77 F N 1.439 121.470 119.950 0.135 0.000 2.804 77 F HA 0.158 4.685 4.527 0.000 0.000 0.303 77 F C 2.126 177.997 175.800 0.118 0.000 1.154 77 F CA -0.076 57.991 58.000 0.111 0.000 1.401 77 F CB 0.060 39.135 39.000 0.124 0.000 1.106 77 F HN 0.192 nan 8.300 nan 0.000 0.568 78 R N -0.007 120.638 120.500 0.243 0.000 2.165 78 R HA -0.278 4.062 4.340 0.000 0.000 0.254 78 R C 1.944 178.319 176.300 0.125 0.000 1.153 78 R CA 2.009 58.192 56.100 0.138 0.000 0.971 78 R CB -0.369 29.938 30.300 0.010 0.000 0.878 78 R HN 0.208 nan 8.270 nan 0.000 0.449 79 E N 0.601 120.878 120.200 0.128 0.000 2.051 79 E HA -0.053 4.297 4.350 0.000 0.000 0.189 79 E C 1.777 178.463 176.600 0.142 0.000 0.979 79 E CA 0.550 57.014 56.400 0.107 0.000 0.803 79 E CB -0.194 29.560 29.700 0.091 0.000 0.761 79 E HN 0.147 nan 8.360 nan 0.000 0.451 80 L N 0.663 122.017 121.223 0.219 0.000 2.141 80 L HA -0.120 4.220 4.340 0.000 0.000 0.209 80 L C 1.397 178.442 176.870 0.292 0.000 1.094 80 L CA 1.478 56.464 54.840 0.243 0.000 0.763 80 L CB -0.634 41.652 42.059 0.378 0.000 0.908 80 L HN 0.134 nan 8.230 nan 0.000 0.437 81 N N 1.794 120.689 118.700 0.325 0.000 2.025 81 N HA -0.207 4.533 4.740 0.000 0.000 0.194 81 N C 1.192 176.791 175.510 0.148 0.000 1.044 81 N CA 1.773 54.984 53.050 0.269 0.000 0.851 81 N CB -0.282 38.329 38.487 0.205 0.000 1.036 81 N HN 0.485 nan 8.380 nan 0.000 0.422 82 K N 0.671 121.135 120.400 0.105 0.000 3.225 82 K HA 0.169 4.489 4.320 0.000 0.000 0.282 82 K C 0.071 176.697 176.600 0.045 0.000 1.060 82 K CA 0.392 56.710 56.287 0.053 0.000 1.186 82 K CB 0.100 32.618 32.500 0.031 0.000 1.214 82 K HN 0.051 nan 8.250 nan 0.000 0.428 83 R N 0.095 120.634 120.500 0.065 0.000 2.534 83 R HA 0.088 4.429 4.340 0.000 0.000 0.438 83 R C -0.984 175.347 176.300 0.051 0.000 0.913 83 R CA -0.256 55.865 56.100 0.035 0.000 1.130 83 R CB 1.416 31.725 30.300 0.014 0.000 1.611 83 R HN 0.145 nan 8.270 nan 0.000 0.571 84 T N 0.646 115.247 114.554 0.078 0.000 2.812 84 T HA 0.201 4.551 4.350 0.000 0.000 0.282 84 T C -0.439 174.232 174.700 -0.049 0.000 0.990 84 T CA -0.584 61.571 62.100 0.091 0.000 0.960 84 T CB 2.382 71.403 68.868 0.255 0.000 0.948 84 T HN 0.031 nan 8.240 nan 0.000 0.438 85 Q N 2.022 121.767 119.800 -0.091 0.000 2.300 85 Q HA 0.455 4.795 4.340 0.000 0.000 0.280 85 Q C 0.307 176.139 176.000 -0.280 0.000 1.033 85 Q CA 0.848 56.544 55.803 -0.177 0.000 0.903 85 Q CB 0.120 28.748 28.738 -0.183 0.000 1.195 85 Q HN 0.919 nan 8.270 nan 0.000 0.386 86 D N 2.191 122.387 120.400 -0.340 0.000 2.720 86 D HA 0.753 5.394 4.640 0.000 0.000 0.232 86 D C -0.880 175.046 176.300 -0.622 0.000 1.173 86 D CA -0.328 53.472 54.000 -0.334 0.000 1.082 86 D CB 0.508 41.212 40.800 -0.161 0.000 1.235 86 D HN 0.460 nan 8.370 nan 0.000 0.636 96 H N 0.336 119.416 119.070 0.017 0.000 2.646 96 H HA 0.563 5.120 4.556 0.000 0.000 0.328 96 H C -2.346 172.896 175.328 -0.143 0.000 0.998 96 H CA -1.766 54.230 56.048 -0.087 0.000 1.225 96 H CB 0.962 30.677 29.762 -0.078 0.000 1.457 96 H HN 0.044 nan 8.280 nan 0.000 0.505 97 P HA 0.100 nan 4.420 nan 0.000 0.259 97 P C 0.128 177.070 177.300 -0.597 0.000 1.211 97 P CA 0.202 63.011 63.100 -0.485 0.000 0.810 97 P CB 0.552 32.017 31.700 -0.393 0.000 0.815 98 A N 3.496 126.112 122.820 -0.339 0.000 2.167 98 A HA 0.100 4.420 4.320 0.000 0.000 0.214 98 A C 1.997 179.448 177.584 -0.221 0.000 1.151 98 A CA 1.299 53.176 52.037 -0.265 0.000 0.735 98 A CB -0.538 18.381 19.000 -0.135 0.000 0.802 98 A HN 0.558 nan 8.150 nan 0.000 0.467 99 G N -1.033 107.647 108.800 -0.200 0.000 2.986 99 G HA2 0.196 4.156 3.960 0.000 0.000 0.213 99 G HA3 0.196 4.156 3.960 0.000 0.000 0.213 99 G C 1.199 176.010 174.900 -0.148 0.000 1.156 99 G CA 0.588 45.601 45.100 -0.146 0.000 0.763 99 G HN 0.401 nan 8.290 nan 0.000 0.547 100 L N 1.515 122.627 121.223 -0.185 0.000 2.141 100 L HA 0.081 4.421 4.340 0.000 0.000 0.209 100 L C 2.730 179.504 176.870 -0.160 0.000 1.094 100 L CA 1.980 56.732 54.840 -0.146 0.000 0.763 100 L CB -0.251 41.714 42.059 -0.157 0.000 0.908 100 L HN 0.345 nan 8.230 nan 0.000 0.437 101 K N 0.180 120.468 120.400 -0.187 0.000 2.442 101 K HA -0.142 4.178 4.320 0.000 0.000 0.198 101 K C 0.946 177.403 176.600 -0.239 0.000 1.042 101 K CA 1.435 57.604 56.287 -0.196 0.000 0.958 101 K CB -0.327 32.077 32.500 -0.160 0.000 0.766 101 K HN 0.492 nan 8.250 nan 0.000 0.474 102 K N 0.843 121.130 120.400 -0.189 0.000 2.618 102 K HA 0.252 4.572 4.320 0.000 0.000 0.207 102 K C -0.573 175.937 176.600 -0.150 0.000 1.058 102 K CA -0.590 55.599 56.287 -0.164 0.000 1.086 102 K CB 0.522 32.950 32.500 -0.119 0.000 0.827 102 K HN -0.113 nan 8.250 nan 0.000 0.481 103 K N 1.027 121.324 120.400 -0.171 0.000 2.095 103 K HA 0.170 4.490 4.320 0.000 0.000 0.252 103 K C 0.344 176.844 176.600 -0.167 0.000 0.977 103 K CA -0.595 55.607 56.287 -0.142 0.000 0.900 103 K CB 1.783 34.214 32.500 -0.115 0.000 1.060 103 K HN -0.175 nan 8.250 nan 0.000 0.449 104 K N 0.787 121.108 120.400 -0.133 0.000 2.032 104 K HA -0.104 4.216 4.320 0.000 0.000 0.209 104 K C 0.389 176.914 176.600 -0.124 0.000 1.048 104 K CA 1.384 57.605 56.287 -0.111 0.000 0.927 104 K CB 0.095 32.544 32.500 -0.084 0.000 0.712 104 K HN 0.676 nan 8.250 nan 0.000 0.441 105 S N -1.697 113.856 115.700 -0.245 0.000 2.556 105 S HA 0.629 5.099 4.470 0.000 0.000 0.271 105 S C -1.119 173.244 174.600 -0.395 0.000 1.135 105 S CA -1.204 56.773 58.200 -0.370 0.000 0.858 105 S CB 2.226 65.170 63.200 -0.425 0.000 1.114 105 S HN -0.165 nan 8.310 nan 0.000 0.468 106 V N 1.526 121.284 119.914 -0.259 0.000 2.604 106 V HA 0.670 4.790 4.120 0.000 0.000 0.305 106 V C -0.234 175.909 176.094 0.081 0.000 1.043 106 V CA -0.491 61.798 62.300 -0.019 0.000 0.888 106 V CB 1.944 33.808 31.823 0.069 0.000 0.995 106 V HN 1.052 nan 8.190 nan 0.000 0.429 107 T N 3.381 118.067 114.554 0.220 0.000 2.859 107 T HA 0.609 4.960 4.350 0.000 0.000 0.281 107 T C -0.423 174.295 174.700 0.031 0.000 1.005 107 T CA -0.454 61.729 62.100 0.138 0.000 1.025 107 T CB 1.788 70.736 68.868 0.133 0.000 0.977 107 T HN 0.384 nan 8.240 nan 0.000 0.458 108 V N 4.556 124.439 119.914 -0.051 0.000 2.304 108 V HA 0.377 4.497 4.120 0.000 0.000 0.278 108 V C -0.087 175.909 176.094 -0.163 0.000 1.018 108 V CA -0.757 61.419 62.300 -0.207 0.000 0.814 108 V CB 0.463 32.126 31.823 -0.267 0.000 1.021 108 V HN 0.701 nan 8.190 nan 0.000 0.440 109 L N 2.951 124.083 121.223 -0.151 0.000 2.399 109 L HA 0.585 4.926 4.340 0.000 0.000 0.265 109 L C 0.328 177.132 176.870 -0.110 0.000 1.089 109 L CA -0.423 54.350 54.840 -0.112 0.000 0.802 109 L CB 0.912 42.912 42.059 -0.099 0.000 1.180 109 L HN 0.472 nan 8.230 nan 0.000 0.454 110 D N 1.459 121.806 120.400 -0.087 0.000 2.863 110 D HA 0.229 4.869 4.640 0.000 0.000 0.323 110 D C -0.902 175.354 176.300 -0.074 0.000 1.286 110 D CA -0.241 53.718 54.000 -0.070 0.000 0.921 110 D CB 0.458 41.220 40.800 -0.064 0.000 1.024 110 D HN 0.205 nan 8.370 nan 0.000 0.505 111 V N 0.079 119.937 119.914 -0.093 0.000 2.266 111 V HA 0.951 5.071 4.120 0.000 0.000 0.271 111 V C 0.781 176.710 176.094 -0.275 0.000 1.032 111 V CA 0.204 62.404 62.300 -0.167 0.000 0.806 111 V CB 0.524 32.250 31.823 -0.162 0.000 1.052 111 V HN 0.393 nan 8.190 nan 0.000 0.449 112 G N 4.033 112.678 108.800 -0.258 0.000 2.317 112 G HA2 -0.157 3.803 3.960 0.000 0.000 0.196 112 G HA3 -0.157 3.803 3.960 0.000 0.000 0.196 112 G C -0.130 174.569 174.900 -0.336 0.000 1.255 112 G CA 0.067 45.068 45.100 -0.165 0.000 1.243 112 G HN 0.517 nan 8.290 nan 0.000 0.535 113 D N 1.531 121.754 120.400 -0.295 0.000 2.417 113 D HA 0.289 4.930 4.640 0.000 0.000 0.240 113 D C 2.071 178.081 176.300 -0.483 0.000 1.062 113 D CA 1.378 55.141 54.000 -0.394 0.000 0.959 113 D CB -0.244 40.518 40.800 -0.063 0.000 0.877 113 D HN 0.774 nan 8.370 nan 0.000 0.528 114 A N -0.843 121.632 122.820 -0.574 0.000 1.984 114 A HA -0.067 4.254 4.320 0.000 0.000 0.214 114 A C 1.620 178.725 177.584 -0.798 0.000 1.173 114 A CA 0.345 51.999 52.037 -0.638 0.000 0.673 114 A CB -0.444 18.097 19.000 -0.765 0.000 0.830 114 A HN 0.280 nan 8.150 nan 0.000 0.453 115 Y N -1.352 118.487 120.300 -0.768 0.000 2.439 115 Y HA -0.086 4.465 4.550 0.000 0.000 0.292 115 Y C 1.505 177.259 175.900 -0.242 0.000 1.130 115 Y CA 0.520 58.261 58.100 -0.598 0.000 1.254 115 Y CB -0.202 37.996 38.460 -0.436 0.000 1.000 115 Y HN 0.347 nan 8.280 nan 0.000 0.554 116 F N -0.967 119.026 119.950 0.070 0.000 2.641 116 F HA -0.119 4.408 4.527 0.000 0.000 0.298 116 F C 2.116 177.957 175.800 0.068 0.000 1.146 116 F CA 0.319 58.376 58.000 0.095 0.000 1.464 116 F CB -1.139 37.912 39.000 0.084 0.000 1.101 116 F HN -0.089 nan 8.300 nan 0.000 0.585 117 S N -0.718 115.066 115.700 0.140 0.000 2.453 117 S HA 0.007 4.477 4.470 0.000 0.000 0.231 117 S C 0.859 175.558 174.600 0.166 0.000 1.005 117 S CA 0.411 58.688 58.200 0.128 0.000 0.949 117 S CB -0.097 63.153 63.200 0.082 0.000 0.774 117 S HN 0.010 nan 8.310 nan 0.000 0.510 118 V N 4.214 124.241 119.914 0.189 0.000 2.459 118 V HA 0.344 4.464 4.120 0.000 0.000 0.295 118 V C -2.515 173.701 176.094 0.203 0.000 1.029 118 V CA -2.339 60.083 62.300 0.205 0.000 0.874 118 V CB 1.552 33.527 31.823 0.253 0.000 0.985 118 V HN 0.056 nan 8.190 nan 0.000 0.438 119 P HA 0.165 nan 4.420 nan 0.000 0.281 119 P C -0.405 176.996 177.300 0.168 0.000 1.286 119 P CA -0.324 62.873 63.100 0.161 0.000 0.772 119 P CB 1.213 32.988 31.700 0.126 0.000 0.862 120 L N 3.662 124.999 121.223 0.190 0.000 2.483 120 L HA 0.129 4.470 4.340 0.000 0.000 0.276 120 L C 0.417 177.390 176.870 0.171 0.000 1.213 120 L CA 0.291 55.248 54.840 0.194 0.000 0.843 120 L CB -0.345 41.834 42.059 0.201 0.000 1.107 120 L HN 0.286 nan 8.230 nan 0.000 0.487 121 D N 2.999 123.501 120.400 0.170 0.000 2.450 121 D HA -0.050 4.591 4.640 0.000 0.000 0.247 121 D C 0.930 177.344 176.300 0.190 0.000 1.162 121 D CA 0.221 54.316 54.000 0.158 0.000 0.879 121 D CB 0.795 41.676 40.800 0.135 0.000 1.163 121 D HN 0.653 nan 8.370 nan 0.000 0.472 122 E N 2.749 123.034 120.200 0.143 0.000 2.033 122 E HA -0.222 4.128 4.350 0.000 0.000 0.199 122 E C 0.977 177.657 176.600 0.133 0.000 1.011 122 E CA 1.402 57.874 56.400 0.121 0.000 0.815 122 E CB -0.096 29.655 29.700 0.086 0.000 0.755 122 E HN 0.804 nan 8.360 nan 0.000 0.451 123 D N -1.137 119.353 120.400 0.149 0.000 2.358 123 D HA -0.131 4.509 4.640 0.000 0.000 0.241 123 D C 1.374 177.825 176.300 0.251 0.000 1.094 123 D CA 0.124 54.212 54.000 0.148 0.000 0.907 123 D CB -0.360 40.523 40.800 0.140 0.000 0.893 123 D HN 0.146 nan 8.370 nan 0.000 0.528 124 F N 1.420 121.441 119.950 0.119 0.000 2.680 124 F HA 0.192 4.720 4.527 0.000 0.000 0.290 124 F C 2.075 177.939 175.800 0.108 0.000 1.114 124 F CA -0.332 57.791 58.000 0.204 0.000 1.333 124 F CB 0.274 39.355 39.000 0.135 0.000 1.091 124 F HN -0.249 nan 8.300 nan 0.000 0.606 125 R N 1.450 122.029 120.500 0.132 0.000 2.185 125 R HA -0.204 4.136 4.340 0.000 0.000 0.247 125 R C 2.005 178.258 176.300 -0.079 0.000 1.159 125 R CA 1.460 57.593 56.100 0.055 0.000 0.988 125 R CB -1.227 29.122 30.300 0.082 0.000 0.871 125 R HN 0.417 nan 8.270 nan 0.000 0.458 126 K N 0.204 120.471 120.400 -0.221 0.000 2.442 126 K HA -0.124 4.196 4.320 0.000 0.000 0.198 126 K C 0.900 177.235 176.600 -0.442 0.000 1.042 126 K CA 1.179 57.285 56.287 -0.303 0.000 0.958 126 K CB -0.089 32.197 32.500 -0.357 0.000 0.766 126 K HN 0.243 nan 8.250 nan 0.000 0.474 127 Y N 1.980 122.041 120.300 -0.399 0.000 2.510 127 Y HA 0.012 4.562 4.550 0.000 0.000 0.273 127 Y C 2.222 177.980 175.900 -0.237 0.000 1.119 127 Y CA 1.158 58.935 58.100 -0.538 0.000 1.286 127 Y CB 0.208 38.066 38.460 -1.003 0.000 1.061 127 Y HN 0.249 nan 8.280 nan 0.000 0.542 128 T N -1.911 112.634 114.554 -0.016 0.000 3.194 128 T HA 0.382 4.732 4.350 0.000 0.000 0.251 128 T C 0.823 175.743 174.700 0.365 0.000 1.132 128 T CA 0.060 62.294 62.100 0.224 0.000 1.028 128 T CB -0.611 68.401 68.868 0.240 0.000 0.976 128 T HN 0.170 nan 8.240 nan 0.000 0.535 129 A N 1.690 124.635 122.820 0.208 0.000 2.440 129 A HA 0.594 4.914 4.320 0.000 0.000 0.251 129 A C -0.050 177.681 177.584 0.246 0.000 1.089 129 A CA -0.750 51.391 52.037 0.173 0.000 0.779 129 A CB -0.231 18.803 19.000 0.057 0.000 1.022 129 A HN 0.668 nan 8.150 nan 0.000 0.492 130 F N -0.415 119.565 119.950 0.049 0.000 2.691 130 F HA 0.900 5.428 4.527 0.000 0.000 0.334 130 F C -0.270 175.537 175.800 0.010 0.000 1.107 130 F CA -1.068 56.930 58.000 -0.003 0.000 0.991 130 F CB 1.257 40.243 39.000 -0.023 0.000 1.400 130 F HN 0.326 nan 8.300 nan 0.000 0.503 131 T N 2.711 117.337 114.554 0.120 0.000 2.991 131 T HA 0.507 4.857 4.350 0.000 0.000 0.303 131 T C -1.188 173.544 174.700 0.052 0.000 1.015 131 T CA -0.362 61.734 62.100 -0.006 0.000 1.007 131 T CB 1.428 70.274 68.868 -0.036 0.000 1.034 131 T HN 0.466 nan 8.240 nan 0.000 0.446 132 I N 5.897 126.490 120.570 0.039 0.000 2.312 132 I HA 0.346 4.516 4.170 0.000 0.000 0.290 132 I C -1.765 174.347 176.117 -0.009 0.000 1.008 132 I CA -2.954 58.374 61.300 0.047 0.000 1.226 132 I CB 0.723 38.782 38.000 0.098 0.000 1.371 132 I HN 0.365 nan 8.210 nan 0.000 0.468 133 P HA 0.204 nan 4.420 nan 0.000 0.289 133 P C -0.463 176.817 177.300 -0.033 0.000 1.299 133 P CA -0.470 62.609 63.100 -0.034 0.000 0.766 133 P CB 1.101 32.778 31.700 -0.037 0.000 1.226 134 S N -0.688 114.993 115.700 -0.032 0.000 2.561 134 S HA 0.497 4.967 4.470 0.000 0.000 0.303 134 S C -0.259 174.324 174.600 -0.028 0.000 1.110 134 S CA -0.752 57.429 58.200 -0.032 0.000 1.034 134 S CB -0.542 62.638 63.200 -0.033 0.000 1.010 134 S HN 0.187 nan 8.310 nan 0.000 0.482 135 I N 4.713 125.266 120.570 -0.029 0.000 2.996 135 I HA 0.037 4.207 4.170 0.000 0.000 0.310 135 I C 1.373 177.476 176.117 -0.022 0.000 1.225 135 I CA 0.566 61.851 61.300 -0.025 0.000 1.442 135 I CB -0.649 37.336 38.000 -0.026 0.000 1.334 135 I HN 0.879 nan 8.210 nan 0.000 0.550 136 N N 4.444 123.133 118.700 -0.019 0.000 2.678 136 N HA -0.325 4.415 4.740 0.000 0.000 0.250 136 N C -0.150 175.348 175.510 -0.019 0.000 1.136 136 N CA 1.354 54.394 53.050 -0.017 0.000 0.757 136 N CB -0.969 37.508 38.487 -0.016 0.000 1.135 136 N HN 0.823 nan 8.380 nan 0.000 0.565 137 N N -0.991 117.697 118.700 -0.021 0.000 2.746 137 N HA -0.228 4.512 4.740 0.000 0.000 0.250 137 N C 0.441 175.936 175.510 -0.025 0.000 1.055 137 N CA 1.214 54.250 53.050 -0.023 0.000 0.699 137 N CB -1.200 37.275 38.487 -0.021 0.000 0.919 137 N HN 0.910 nan 8.380 nan 0.000 0.548 138 E N -1.049 119.135 120.200 -0.026 0.000 2.474 138 E HA 0.003 4.353 4.350 0.000 0.000 0.194 138 E C 0.447 177.028 176.600 -0.031 0.000 1.041 138 E CA 0.687 57.072 56.400 -0.026 0.000 0.874 138 E CB 0.409 30.094 29.700 -0.025 0.000 0.914 138 E HN 0.426 nan 8.360 nan 0.000 0.498 139 T N -1.888 112.645 114.554 -0.035 0.000 2.868 139 T HA 0.467 4.817 4.350 0.000 0.000 0.306 139 T C -2.866 171.807 174.700 -0.045 0.000 1.224 139 T CA -2.002 60.073 62.100 -0.041 0.000 1.012 139 T CB 1.390 70.231 68.868 -0.046 0.000 1.221 139 T HN -0.232 nan 8.240 nan 0.000 0.499 140 P HA 0.305 nan 4.420 nan 0.000 0.270 140 P C 0.504 177.765 177.300 -0.065 0.000 1.216 140 P CA 0.026 63.092 63.100 -0.057 0.000 0.788 140 P CB -0.020 31.642 31.700 -0.063 0.000 0.883 141 G N 0.540 109.299 108.800 -0.069 0.000 2.432 141 G HA2 0.398 4.359 3.960 0.000 0.000 0.257 141 G HA3 0.398 4.359 3.960 0.000 0.000 0.257 141 G C -0.586 174.245 174.900 -0.114 0.000 1.238 141 G CA -0.262 44.792 45.100 -0.076 0.000 0.838 141 G HN 0.279 nan 8.290 nan 0.000 0.547 142 I N 1.434 121.927 120.570 -0.128 0.000 2.325 142 I HA 0.315 4.486 4.170 0.000 0.000 0.291 142 I C 0.816 176.740 176.117 -0.322 0.000 1.019 142 I CA -0.184 60.978 61.300 -0.230 0.000 1.302 142 I CB 1.346 39.216 38.000 -0.217 0.000 1.401 142 I HN 0.372 nan 8.210 nan 0.000 0.485 143 R N 5.471 125.711 120.500 -0.434 0.000 2.532 143 R HA 0.658 4.999 4.340 0.000 0.000 0.295 143 R C -1.286 174.601 176.300 -0.689 0.000 0.968 143 R CA -0.620 55.215 56.100 -0.441 0.000 0.916 143 R CB 1.455 31.584 30.300 -0.285 0.000 1.124 143 R HN 0.436 nan 8.270 nan 0.000 0.463 144 Y N 0.078 119.976 120.300 -0.669 0.000 2.633 144 Y HA 0.332 4.882 4.550 0.000 0.000 0.339 144 Y C -0.273 175.328 175.900 -0.499 0.000 1.045 144 Y CA -0.961 56.756 58.100 -0.637 0.000 1.098 144 Y CB 2.119 40.083 38.460 -0.826 0.000 1.296 144 Y HN 0.447 nan 8.280 nan 0.000 0.494 145 Q N 0.260 120.015 119.800 -0.075 0.000 2.309 145 Q HA 0.433 4.773 4.340 0.000 0.000 0.273 145 Q C -2.173 173.879 176.000 0.087 0.000 1.040 145 Q CA -0.933 54.909 55.803 0.065 0.000 0.834 145 Q CB 1.492 30.248 28.738 0.030 0.000 1.345 145 Q HN 0.663 nan 8.270 nan 0.000 0.414 146 Y N 2.250 122.649 120.300 0.164 0.000 2.480 146 Y HA 0.075 4.626 4.550 0.000 0.000 0.338 146 Y C 0.497 176.450 175.900 0.087 0.000 1.220 146 Y CA 0.776 58.956 58.100 0.134 0.000 1.430 146 Y CB 0.832 39.383 38.460 0.152 0.000 1.311 146 Y HN 0.790 nan 8.280 nan 0.000 0.575 147 N N -0.075 118.747 118.700 0.204 0.000 2.171 147 N HA 0.187 4.927 4.740 0.000 0.000 0.212 147 N C -1.438 174.188 175.510 0.194 0.000 1.184 147 N CA 0.075 53.221 53.050 0.159 0.000 0.888 147 N CB 1.111 39.653 38.487 0.091 0.000 1.038 147 N HN 0.294 nan 8.380 nan 0.000 0.517 148 V N -1.941 118.137 119.914 0.273 0.000 2.777 148 V HA 0.458 4.579 4.120 0.000 0.000 0.306 148 V C -0.283 176.022 176.094 0.352 0.000 1.112 148 V CA -1.445 61.030 62.300 0.292 0.000 0.917 148 V CB 1.317 33.319 31.823 0.299 0.000 1.018 148 V HN -0.014 nan 8.190 nan 0.000 0.426 149 L N 6.022 127.417 121.223 0.287 0.000 2.999 149 L HA 0.006 4.346 4.340 0.000 0.000 0.304 149 L C -1.791 175.186 176.870 0.179 0.000 1.104 149 L CA 0.145 55.133 54.840 0.247 0.000 0.911 149 L CB -0.203 41.996 42.059 0.234 0.000 1.341 149 L HN 0.572 nan 8.230 nan 0.000 0.487 150 P HA 0.101 nan 4.420 nan 0.000 0.278 150 P C -0.908 176.268 177.300 -0.205 0.000 1.238 150 P CA -0.594 62.341 63.100 -0.274 0.000 0.794 150 P CB 0.757 31.862 31.700 -0.991 0.000 0.955 151 Q N 0.602 120.381 119.800 -0.035 0.000 2.337 151 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 151 Q C 1.175 177.165 176.000 -0.016 0.000 1.002 151 Q CA 1.040 56.802 55.803 -0.068 0.000 0.888 151 Q CB -0.041 28.750 28.738 0.088 0.000 1.222 151 Q HN 0.880 nan 8.270 nan 0.000 0.400 152 G N 1.960 110.735 108.800 -0.042 0.000 2.179 152 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 152 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 152 G C -0.962 173.987 174.900 0.081 0.000 0.990 152 G CA -0.307 44.867 45.100 0.124 0.000 0.646 152 G HN 0.628 nan 8.290 nan 0.000 0.517 153 W N 2.768 123.810 121.300 -0.429 0.000 2.429 153 W HA 0.675 5.336 4.660 0.000 0.000 0.314 153 W C 0.432 176.746 176.519 -0.343 0.000 1.062 153 W CA -2.040 54.987 57.345 -0.530 0.000 1.211 153 W CB 0.845 29.790 29.460 -0.859 0.000 1.305 153 W HN 0.191 nan 8.180 nan 0.000 0.476 154 K N 5.103 125.247 120.400 -0.426 0.000 2.366 154 K HA 0.332 4.652 4.320 0.000 0.000 0.279 154 K C 0.647 176.433 176.600 -1.356 0.000 1.098 154 K CA 1.633 57.544 56.287 -0.627 0.000 1.087 154 K CB -0.442 31.838 32.500 -0.368 0.000 0.901 154 K HN 0.920 nan 8.250 nan 0.000 0.463 155 G N 2.269 110.349 108.800 -1.199 0.000 3.768 155 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 155 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 155 G C 0.926 175.307 174.900 -0.865 0.000 1.058 155 G CA 0.101 44.243 45.100 -1.596 0.000 0.890 155 G HN 0.537 nan 8.290 nan 0.000 0.393 156 S N 2.298 117.615 115.700 -0.638 0.000 2.349 156 S HA -0.018 4.452 4.470 0.000 0.000 0.216 156 S C -0.269 174.254 174.600 -0.129 0.000 1.033 156 S CA 2.036 59.995 58.200 -0.400 0.000 1.021 156 S CB -0.993 61.621 63.200 -0.976 0.000 0.968 156 S HN 0.414 nan 8.310 nan 0.000 0.426 157 P HA -0.075 nan 4.420 nan 0.000 0.216 157 P C 1.424 178.800 177.300 0.126 0.000 1.150 157 P CA 1.558 64.789 63.100 0.218 0.000 0.843 157 P CB -0.195 31.531 31.700 0.043 0.000 0.787 158 A N -0.041 122.748 122.820 -0.050 0.000 1.837 158 A HA -0.233 4.087 4.320 0.000 0.000 0.216 158 A C 2.264 179.859 177.584 0.018 0.000 1.210 158 A CA 1.923 53.934 52.037 -0.044 0.000 0.632 158 A CB -1.709 17.207 19.000 -0.140 0.000 0.843 158 A HN 0.083 nan 8.150 nan 0.000 0.448 159 I N -2.102 118.475 120.570 0.012 0.000 2.248 159 I HA -0.269 3.901 4.170 0.000 0.000 0.248 159 I C 2.363 178.574 176.117 0.157 0.000 1.107 159 I CA 1.853 63.199 61.300 0.076 0.000 1.373 159 I CB -0.262 37.801 38.000 0.104 0.000 1.055 159 I HN 0.466 nan 8.210 nan 0.000 0.418 160 F N 1.261 121.256 119.950 0.075 0.000 2.416 160 F HA -0.139 4.388 4.527 0.000 0.000 0.296 160 F C 2.600 178.413 175.800 0.023 0.000 1.099 160 F CA 1.078 59.121 58.000 0.072 0.000 1.427 160 F CB -0.400 38.676 39.000 0.126 0.000 1.079 160 F HN 0.080 nan 8.300 nan 0.000 0.536 161 Q N 0.749 120.573 119.800 0.040 0.000 2.118 161 Q HA -0.340 4.000 4.340 0.000 0.000 0.211 161 Q C 2.286 178.189 176.000 -0.162 0.000 0.998 161 Q CA 3.013 58.787 55.803 -0.049 0.000 0.872 161 Q CB -0.715 28.026 28.738 0.005 0.000 0.925 161 Q HN 0.525 nan 8.270 nan 0.000 0.414 162 S N -0.406 115.208 115.700 -0.143 0.000 2.414 162 S HA -0.240 4.231 4.470 0.000 0.000 0.241 162 S C 1.911 176.378 174.600 -0.221 0.000 1.079 162 S CA 2.207 60.318 58.200 -0.148 0.000 1.087 162 S CB -0.623 62.508 63.200 -0.115 0.000 0.927 162 S HN 0.491 nan 8.310 nan 0.000 0.456 163 S N 0.313 115.762 115.700 -0.419 0.000 2.497 163 S HA 0.332 4.802 4.470 0.000 0.000 0.218 163 S C 1.507 175.786 174.600 -0.535 0.000 1.023 163 S CA 0.445 58.351 58.200 -0.490 0.000 0.913 163 S CB -0.073 62.735 63.200 -0.653 0.000 0.800 163 S HN 0.504 nan 8.310 nan 0.000 0.505 164 M N 2.165 121.388 119.600 -0.629 0.000 2.117 164 M HA -0.053 4.427 4.480 0.000 0.000 0.262 164 M C 2.141 178.365 176.300 -0.127 0.000 1.065 164 M CA 1.606 56.727 55.300 -0.298 0.000 1.114 164 M CB -0.995 31.532 32.600 -0.122 0.000 1.361 164 M HN 0.232 nan 8.290 nan 0.000 0.408 165 T N -0.321 114.160 114.554 -0.121 0.000 2.857 165 T HA -0.102 4.248 4.350 0.000 0.000 0.266 165 T C 1.817 176.496 174.700 -0.036 0.000 1.048 165 T CA 1.572 63.642 62.100 -0.050 0.000 1.139 165 T CB -0.065 68.776 68.868 -0.045 0.000 0.874 165 T HN 0.457 nan 8.240 nan 0.000 0.455 166 K N 0.350 120.709 120.400 -0.068 0.000 2.009 166 K HA -0.031 4.289 4.320 0.000 0.000 0.210 166 K C 2.201 178.806 176.600 0.008 0.000 1.049 166 K CA 1.689 57.953 56.287 -0.038 0.000 0.929 166 K CB -0.329 32.131 32.500 -0.067 0.000 0.714 166 K HN 0.396 nan 8.250 nan 0.000 0.440 167 I N 1.234 121.800 120.570 -0.005 0.000 2.163 167 I HA -0.314 3.857 4.170 0.000 0.000 0.243 167 I C 2.138 178.383 176.117 0.213 0.000 1.085 167 I CA 1.390 62.744 61.300 0.090 0.000 1.347 167 I CB -0.265 37.765 38.000 0.050 0.000 1.044 167 I HN 0.174 nan 8.210 nan 0.000 0.408 168 L N -0.284 120.997 121.223 0.096 0.000 2.341 168 L HA -0.085 4.255 4.340 0.000 0.000 0.214 168 L C 2.463 179.381 176.870 0.081 0.000 1.115 168 L CA 0.380 55.262 54.840 0.070 0.000 0.820 168 L CB -0.686 41.404 42.059 0.053 0.000 0.944 168 L HN 0.288 nan 8.230 nan 0.000 0.452 169 E N 1.396 121.640 120.200 0.074 0.000 2.119 169 E HA -0.252 4.099 4.350 0.000 0.000 0.221 169 E C -0.514 176.120 176.600 0.056 0.000 1.062 169 E CA 2.558 58.990 56.400 0.054 0.000 0.894 169 E CB -1.151 28.575 29.700 0.044 0.000 0.785 169 E HN 0.333 nan 8.360 nan 0.000 0.472 170 P HA -0.114 nan 4.420 nan 0.000 0.222 170 P C 1.682 179.002 177.300 0.033 0.000 1.153 170 P CA 0.984 64.130 63.100 0.077 0.000 0.798 170 P CB -0.364 31.423 31.700 0.145 0.000 0.796 171 F N 1.428 121.283 119.950 -0.158 0.000 2.259 171 F HA -0.003 4.524 4.527 0.000 0.000 0.298 171 F C 2.384 178.111 175.800 -0.121 0.000 1.088 171 F CA 0.973 58.837 58.000 -0.227 0.000 1.358 171 F CB -0.097 38.619 39.000 -0.473 0.000 1.040 171 F HN -0.303 nan 8.300 nan 0.000 0.505 172 R N 0.545 121.052 120.500 0.012 0.000 2.092 172 R HA -0.140 4.200 4.340 0.000 0.000 0.231 172 R C 2.255 178.500 176.300 -0.091 0.000 1.119 172 R CA 1.428 57.511 56.100 -0.027 0.000 0.970 172 R CB -0.542 29.780 30.300 0.037 0.000 0.864 172 R HN 0.337 nan 8.270 nan 0.000 0.440 173 K N 1.361 121.719 120.400 -0.070 0.000 1.980 173 K HA -0.226 4.094 4.320 0.000 0.000 0.208 173 K C 2.200 178.739 176.600 -0.103 0.000 1.043 173 K CA 1.587 57.835 56.287 -0.065 0.000 0.938 173 K CB -0.104 32.377 32.500 -0.032 0.000 0.724 173 K HN -0.051 nan 8.250 nan 0.000 0.438 174 Q N 0.929 120.655 119.800 -0.123 0.000 2.062 174 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 174 Q C -0.120 175.759 176.000 -0.201 0.000 0.996 174 Q CA 1.650 57.367 55.803 -0.143 0.000 0.859 174 Q CB 0.032 28.684 28.738 -0.144 0.000 0.920 174 Q HN 0.294 nan 8.270 nan 0.000 0.415 175 N N 0.875 119.372 118.700 -0.339 0.000 2.558 175 N HA 0.109 4.849 4.740 0.000 0.000 0.233 175 N C -2.161 173.213 175.510 -0.227 0.000 1.038 175 N CA -0.981 51.864 53.050 -0.342 0.000 0.934 175 N CB 1.562 39.678 38.487 -0.620 0.000 1.175 175 N HN 0.345 nan 8.380 nan 0.000 0.512 176 P HA 0.038 nan 4.420 nan 0.000 0.222 176 P C 0.324 177.584 177.300 -0.067 0.000 1.157 176 P CA 0.781 63.828 63.100 -0.088 0.000 0.816 176 P CB 0.644 32.303 31.700 -0.068 0.000 0.813 177 D N 0.146 120.506 120.400 -0.066 0.000 2.310 177 D HA 0.024 4.664 4.640 0.000 0.000 0.212 177 D C 0.986 177.270 176.300 -0.026 0.000 0.965 177 D CA 0.640 54.615 54.000 -0.042 0.000 0.879 177 D CB -0.306 40.472 40.800 -0.036 0.000 0.921 177 D HN 0.289 nan 8.370 nan 0.000 0.510 178 I N 0.757 121.310 120.570 -0.029 0.000 2.396 178 I HA 0.117 4.288 4.170 0.000 0.000 0.292 178 I C -0.027 176.111 176.117 0.036 0.000 0.999 178 I CA -0.727 60.585 61.300 0.021 0.000 1.310 178 I CB 2.100 40.123 38.000 0.038 0.000 1.404 178 I HN -0.297 nan 8.210 nan 0.000 0.496 179 V N 8.208 128.157 119.914 0.058 0.000 2.370 179 V HA 0.482 4.602 4.120 0.000 0.000 0.283 179 V C -0.144 176.035 176.094 0.140 0.000 1.023 179 V CA -0.394 61.949 62.300 0.072 0.000 0.857 179 V CB 1.311 33.148 31.823 0.025 0.000 0.985 179 V HN 0.493 nan 8.190 nan 0.000 0.443 180 I N 7.726 128.396 120.570 0.167 0.000 2.359 180 I HA 0.415 4.585 4.170 0.000 0.000 0.294 180 I C -1.022 175.268 176.117 0.288 0.000 0.987 180 I CA -0.578 60.849 61.300 0.210 0.000 1.225 180 I CB 1.438 39.544 38.000 0.176 0.000 1.366 180 I HN 0.669 nan 8.210 nan 0.000 0.466 181 Y N 5.816 126.226 120.300 0.183 0.000 2.499 181 Y HA 0.398 4.949 4.550 0.000 0.000 0.347 181 Y C -0.865 175.217 175.900 0.304 0.000 0.987 181 Y CA -1.121 57.110 58.100 0.218 0.000 1.044 181 Y CB 1.807 40.394 38.460 0.211 0.000 1.245 181 Y HN 0.506 nan 8.280 nan 0.000 0.461 182 Q N 5.805 125.274 119.800 -0.551 0.000 2.347 182 Q HA 0.292 4.632 4.340 0.000 0.000 0.265 182 Q C -2.359 173.362 176.000 -0.466 0.000 1.024 182 Q CA -0.770 54.853 55.803 -0.301 0.000 0.731 182 Q CB 1.313 30.019 28.738 -0.054 0.000 1.245 182 Q HN 0.765 nan 8.270 nan 0.000 0.472 183 Y N 7.095 127.213 120.300 -0.303 0.000 2.338 183 Y HA 0.373 4.923 4.550 0.000 0.000 0.333 183 Y C 0.026 176.011 175.900 0.142 0.000 0.968 183 Y CA -0.405 57.641 58.100 -0.090 0.000 1.123 183 Y CB 0.774 39.205 38.460 -0.048 0.000 1.165 183 Y HN 0.830 nan 8.280 nan 0.000 0.452 184 M N 1.883 121.252 119.600 -0.386 0.000 7.319 184 M HA -0.367 4.113 4.480 0.000 0.000 0.235 184 M C 0.485 176.847 176.300 0.103 0.000 0.480 184 M CA 1.987 57.163 55.300 -0.207 0.000 1.311 184 M CB -1.472 31.023 32.600 -0.174 0.000 0.421 184 M HN 0.772 nan 8.290 nan 0.000 0.637 185 D N 0.698 121.207 120.400 0.182 0.000 2.347 185 D HA 0.091 4.731 4.640 0.000 0.000 0.215 185 D C 0.065 176.465 176.300 0.168 0.000 0.976 185 D CA 0.751 54.903 54.000 0.253 0.000 0.884 185 D CB -0.137 40.768 40.800 0.174 0.000 0.915 185 D HN 0.333 nan 8.370 nan 0.000 0.526 186 D N 0.300 120.827 120.400 0.211 0.000 2.264 186 D HA 0.272 4.912 4.640 0.000 0.000 0.249 186 D C -0.330 176.009 176.300 0.065 0.000 1.070 186 D CA -0.442 53.628 54.000 0.118 0.000 0.912 186 D CB 1.732 42.682 40.800 0.251 0.000 1.193 186 D HN -0.124 nan 8.370 nan 0.000 0.427 187 L N 2.940 124.118 121.223 -0.074 0.000 2.316 187 L HA 0.284 4.624 4.340 0.000 0.000 0.280 187 L C -1.478 175.340 176.870 -0.087 0.000 1.006 187 L CA -0.639 54.190 54.840 -0.019 0.000 0.836 187 L CB 0.610 42.651 42.059 -0.030 0.000 1.221 187 L HN 0.261 nan 8.230 nan 0.000 0.418 188 Y N 4.354 124.740 120.300 0.143 0.000 2.404 188 Y HA 0.551 5.101 4.550 0.000 0.000 0.344 188 Y C 0.033 176.043 175.900 0.184 0.000 0.970 188 Y CA -0.534 57.684 58.100 0.197 0.000 1.180 188 Y CB 1.221 39.864 38.460 0.305 0.000 1.138 188 Y HN 0.247 nan 8.280 nan 0.000 0.510 189 V N 2.989 123.043 119.914 0.232 0.000 2.555 189 V HA 0.847 4.967 4.120 0.000 0.000 0.302 189 V C 0.243 176.472 176.094 0.226 0.000 1.038 189 V CA -0.808 61.617 62.300 0.209 0.000 0.887 189 V CB 1.740 33.651 31.823 0.146 0.000 0.991 189 V HN 0.876 nan 8.190 nan 0.000 0.434 190 G N 1.999 110.913 108.800 0.190 0.000 2.519 190 G HA2 0.799 4.759 3.960 0.000 0.000 0.307 190 G HA3 0.799 4.759 3.960 0.000 0.000 0.307 190 G C -0.803 174.167 174.900 0.117 0.000 1.266 190 G CA -0.249 44.927 45.100 0.127 0.000 0.970 190 G HN 1.121 nan 8.290 nan 0.000 0.481 191 S N -0.613 115.113 115.700 0.043 0.000 2.552 191 S HA 0.384 4.854 4.470 0.000 0.000 0.272 191 S C -0.790 173.787 174.600 -0.038 0.000 1.150 191 S CA -0.728 57.501 58.200 0.048 0.000 0.849 191 S CB 2.075 65.401 63.200 0.211 0.000 1.113 191 S HN 0.396 nan 8.310 nan 0.000 0.458 192 D N 1.256 121.644 120.400 -0.019 0.000 2.339 192 D HA 0.188 4.828 4.640 0.000 0.000 0.217 192 D C 0.484 176.777 176.300 -0.012 0.000 1.050 192 D CA 0.144 54.124 54.000 -0.033 0.000 0.856 192 D CB -0.002 40.781 40.800 -0.030 0.000 0.922 192 D HN 0.466 nan 8.370 nan 0.000 0.518 193 L N 1.922 123.159 121.223 0.022 0.000 2.506 193 L HA -0.012 4.328 4.340 0.000 0.000 0.281 193 L C 1.006 177.897 176.870 0.034 0.000 1.228 193 L CA -0.137 54.733 54.840 0.050 0.000 0.850 193 L CB 0.115 42.246 42.059 0.120 0.000 1.110 193 L HN 0.018 nan 8.230 nan 0.000 0.496 194 E N 2.416 122.637 120.200 0.037 0.000 2.384 194 E HA 0.123 4.474 4.350 0.000 0.000 0.266 194 E C 0.011 176.654 176.600 0.071 0.000 1.012 194 E CA -0.640 55.781 56.400 0.034 0.000 0.901 194 E CB 0.850 30.566 29.700 0.027 0.000 0.967 194 E HN 0.370 nan 8.360 nan 0.000 0.435 195 I N 3.381 123.991 120.570 0.067 0.000 2.668 195 I HA 0.117 4.287 4.170 0.000 0.000 0.285 195 I C 0.992 177.169 176.117 0.099 0.000 1.168 195 I CA 2.052 63.419 61.300 0.113 0.000 1.424 195 I CB -0.436 37.625 38.000 0.102 0.000 1.377 195 I HN 0.996 nan 8.210 nan 0.000 0.560 196 G N 6.470 115.340 108.800 0.117 0.000 2.491 196 G HA2 -0.240 3.721 3.960 0.000 0.000 0.203 196 G HA3 -0.240 3.721 3.960 0.000 0.000 0.203 196 G C 0.822 175.760 174.900 0.064 0.000 1.052 196 G CA 0.284 45.428 45.100 0.073 0.000 0.675 196 G HN 0.563 nan 8.290 nan 0.000 0.504 197 Q N -0.496 119.349 119.800 0.075 0.000 2.187 197 Q HA 0.046 4.387 4.340 0.000 0.000 0.199 197 Q C 1.989 178.046 176.000 0.094 0.000 0.957 197 Q CA 1.329 57.172 55.803 0.067 0.000 0.857 197 Q CB -0.025 28.747 28.738 0.057 0.000 0.929 197 Q HN 0.766 nan 8.270 nan 0.000 0.453 198 H N 1.438 120.524 119.070 0.026 0.000 2.270 198 H HA -0.040 4.516 4.556 0.000 0.000 0.299 198 H C 1.921 177.271 175.328 0.037 0.000 1.077 198 H CA 1.895 57.961 56.048 0.031 0.000 1.294 198 H CB 0.212 29.989 29.762 0.026 0.000 1.371 198 H HN 0.019 nan 8.280 nan 0.000 0.491 199 R N -0.729 119.748 120.500 -0.038 0.000 2.096 199 R HA -0.077 4.263 4.340 0.000 0.000 0.235 199 R C 2.232 178.486 176.300 -0.078 0.000 1.127 199 R CA 1.680 57.718 56.100 -0.105 0.000 0.968 199 R CB -0.421 29.882 30.300 0.004 0.000 0.861 199 R HN 0.343 nan 8.270 nan 0.000 0.440 200 T N 1.228 115.768 114.554 -0.024 0.000 2.881 200 T HA -0.075 4.276 4.350 0.000 0.000 0.270 200 T C 1.628 176.329 174.700 0.001 0.000 1.068 200 T CA 1.036 63.134 62.100 -0.004 0.000 1.131 200 T CB 0.027 68.904 68.868 0.014 0.000 0.871 200 T HN 0.207 nan 8.240 nan 0.000 0.479 201 K N 0.692 121.084 120.400 -0.013 0.000 2.076 201 K HA 0.124 4.444 4.320 0.000 0.000 0.204 201 K C 2.168 178.789 176.600 0.036 0.000 1.051 201 K CA 0.668 56.983 56.287 0.046 0.000 0.949 201 K CB -0.195 32.330 32.500 0.042 0.000 0.726 201 K HN 0.284 nan 8.250 nan 0.000 0.443 202 I N 1.509 122.000 120.570 -0.132 0.000 2.493 202 I HA -0.183 3.987 4.170 0.000 0.000 0.254 202 I C 2.195 178.239 176.117 -0.122 0.000 1.160 202 I CA 1.293 62.491 61.300 -0.170 0.000 1.445 202 I CB -0.716 37.109 38.000 -0.291 0.000 1.086 202 I HN 0.190 nan 8.210 nan 0.000 0.433 203 E N 1.195 121.347 120.200 -0.079 0.000 2.299 203 E HA -0.193 4.158 4.350 0.000 0.000 0.193 203 E C 2.044 178.625 176.600 -0.032 0.000 0.998 203 E CA 0.851 57.219 56.400 -0.053 0.000 0.851 203 E CB -0.073 29.608 29.700 -0.031 0.000 0.795 203 E HN 0.464 nan 8.360 nan 0.000 0.492 204 E N -0.029 120.174 120.200 0.006 0.000 2.106 204 E HA -0.143 4.207 4.350 0.000 0.000 0.192 204 E C 2.029 178.606 176.600 -0.039 0.000 0.984 204 E CA 0.714 57.155 56.400 0.068 0.000 0.806 204 E CB -0.102 29.716 29.700 0.196 0.000 0.750 204 E HN 0.372 nan 8.360 nan 0.000 0.458 205 L N 0.730 121.793 121.223 -0.266 0.000 1.994 205 L HA -0.187 4.154 4.340 0.000 0.000 0.208 205 L C 2.899 179.580 176.870 -0.314 0.000 1.071 205 L CA 1.572 55.983 54.840 -0.716 0.000 0.745 205 L CB -0.289 41.320 42.059 -0.749 0.000 0.892 205 L HN 0.147 nan 8.230 nan 0.000 0.431 206 R N -0.755 119.635 120.500 -0.184 0.000 2.105 206 R HA -0.201 4.139 4.340 0.000 0.000 0.239 206 R C 2.210 178.475 176.300 -0.058 0.000 1.135 206 R CA 1.328 57.364 56.100 -0.107 0.000 0.967 206 R CB -0.005 30.245 30.300 -0.084 0.000 0.861 206 R HN 0.402 nan 8.270 nan 0.000 0.442 207 Q N -0.853 118.926 119.800 -0.034 0.000 2.230 207 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 207 Q C 1.661 177.672 176.000 0.018 0.000 0.963 207 Q CA 1.575 57.376 55.803 -0.004 0.000 0.866 207 Q CB -0.132 28.614 28.738 0.013 0.000 0.931 207 Q HN 0.627 nan 8.270 nan 0.000 0.452 208 H N 0.183 119.198 119.070 -0.091 0.000 2.317 208 H HA 0.081 4.637 4.556 0.000 0.000 0.304 208 H C 1.787 177.065 175.328 -0.082 0.000 1.067 208 H CA 0.933 56.935 56.048 -0.076 0.000 1.352 208 H CB -0.026 29.668 29.762 -0.113 0.000 1.398 208 H HN 0.068 nan 8.280 nan 0.000 0.510 209 L N 0.995 122.273 121.223 0.092 0.000 2.651 209 L HA -0.089 4.251 4.340 0.000 0.000 0.236 209 L C 0.467 177.320 176.870 -0.029 0.000 1.173 209 L CA 0.267 55.127 54.840 0.033 0.000 0.843 209 L CB -0.181 41.867 42.059 -0.019 0.000 0.964 209 L HN 0.356 nan 8.230 nan 0.000 0.454 210 L N 0.834 122.031 121.223 -0.044 0.000 2.480 210 L HA 0.139 4.479 4.340 0.000 0.000 0.243 210 L C 0.181 177.015 176.870 -0.059 0.000 1.315 210 L CA 0.030 54.843 54.840 -0.045 0.000 1.231 210 L CB -0.322 41.716 42.059 -0.035 0.000 1.444 210 L HN 0.190 nan 8.230 nan 0.000 0.409 234 L N 4.255 125.372 121.223 -0.176 0.000 2.312 234 L HA 0.379 4.720 4.340 0.000 0.000 0.281 234 L C -0.229 176.344 176.870 -0.496 0.000 1.070 234 L CA -0.191 54.581 54.840 -0.113 0.000 0.805 234 L CB 0.887 43.035 42.059 0.149 0.000 1.174 234 L HN 0.506 nan 8.230 nan 0.000 0.434 235 H N 3.883 122.907 119.070 -0.077 0.000 2.645 235 H HA 0.235 4.792 4.556 0.000 0.000 0.257 235 H C -1.905 173.035 175.328 -0.648 0.000 1.269 235 H CA -1.567 54.326 56.048 -0.258 0.000 1.409 235 H CB 1.046 30.727 29.762 -0.135 0.000 1.434 235 H HN 0.418 nan 8.280 nan 0.000 0.505 236 P HA -0.142 nan 4.420 nan 0.000 0.216 236 P C 1.358 178.173 177.300 -0.809 0.000 1.153 236 P CA 0.921 63.136 63.100 -1.474 0.000 0.848 236 P CB 0.516 31.645 31.700 -0.952 0.000 0.787 237 D N -0.825 119.324 120.400 -0.419 0.000 2.403 237 D HA -0.098 4.542 4.640 0.000 0.000 0.227 237 D C 1.186 177.402 176.300 -0.141 0.000 0.995 237 D CA 0.851 54.718 54.000 -0.221 0.000 0.928 237 D CB 0.135 40.846 40.800 -0.148 0.000 0.887 237 D HN 0.256 nan 8.370 nan 0.000 0.529 238 K N -0.952 119.345 120.400 -0.172 0.000 2.380 238 K HA 0.041 4.361 4.320 0.000 0.000 0.198 238 K C 0.337 177.021 176.600 0.140 0.000 1.070 238 K CA -0.499 55.776 56.287 -0.020 0.000 1.040 238 K CB 0.705 33.202 32.500 -0.005 0.000 0.903 238 K HN -0.031 nan 8.250 nan 0.000 0.549 239 W N 2.064 123.399 121.300 0.057 0.000 2.209 239 W HA 0.077 4.738 4.660 0.000 0.000 0.344 239 W C 0.774 177.328 176.519 0.059 0.000 1.285 239 W CA -0.077 57.312 57.345 0.073 0.000 1.267 239 W CB 0.155 29.656 29.460 0.068 0.000 1.167 239 W HN -0.182 nan 8.180 nan 0.000 0.574 240 T N 1.439 116.172 114.554 0.298 0.000 2.900 240 T HA 0.581 4.931 4.350 0.000 0.000 0.295 240 T C -1.233 173.543 174.700 0.127 0.000 1.044 240 T CA -0.622 61.583 62.100 0.176 0.000 0.995 240 T CB 1.200 70.152 68.868 0.140 0.000 1.072 240 T HN 0.057 nan 8.240 nan 0.000 0.473 241 V N 5.037 125.005 119.914 0.090 0.000 2.439 241 V HA 0.468 4.588 4.120 0.000 0.000 0.282 241 V C 0.133 176.260 176.094 0.054 0.000 1.039 241 V CA -0.715 61.616 62.300 0.051 0.000 0.913 241 V CB 1.554 33.413 31.823 0.060 0.000 0.983 241 V HN 0.764 nan 8.190 nan 0.000 0.460 242 Q N 6.635 126.455 119.800 0.033 0.000 2.390 242 Q HA 0.361 4.702 4.340 0.000 0.000 0.249 242 Q C -2.304 173.760 176.000 0.107 0.000 0.996 242 Q CA -1.777 54.068 55.803 0.069 0.000 0.899 242 Q CB 1.973 30.752 28.738 0.069 0.000 1.216 242 Q HN 0.523 nan 8.270 nan 0.000 0.465 243 P HA 0.182 nan 4.420 nan 0.000 0.277 243 P C 0.036 177.475 177.300 0.232 0.000 1.276 243 P CA -0.316 62.888 63.100 0.174 0.000 0.788 243 P CB 1.017 32.787 31.700 0.117 0.000 1.114 244 I N -0.228 120.507 120.570 0.275 0.000 2.529 244 I HA 0.217 4.388 4.170 0.000 0.000 0.284 244 I C 0.617 176.838 176.117 0.172 0.000 1.082 244 I CA -0.306 61.170 61.300 0.294 0.000 1.406 244 I CB 1.064 39.278 38.000 0.356 0.000 1.405 244 I HN 0.017 nan 8.210 nan 0.000 0.548 245 V N 7.648 127.663 119.914 0.168 0.000 2.709 245 V HA 0.448 4.568 4.120 0.000 0.000 0.308 245 V C -0.805 175.361 176.094 0.121 0.000 1.062 245 V CA -0.722 61.648 62.300 0.117 0.000 0.901 245 V CB 2.132 34.017 31.823 0.103 0.000 1.003 245 V HN 0.380 nan 8.190 nan 0.000 0.425 246 L N 7.957 129.242 121.223 0.103 0.000 2.334 246 L HA 0.606 4.947 4.340 0.000 0.000 0.277 246 L C -2.083 174.875 176.870 0.146 0.000 1.075 246 L CA -2.200 52.716 54.840 0.127 0.000 0.804 246 L CB 1.249 43.370 42.059 0.105 0.000 1.174 246 L HN 0.529 nan 8.230 nan 0.000 0.438 247 P HA 0.084 nan 4.420 nan 0.000 0.266 247 P C -0.886 176.530 177.300 0.194 0.000 1.215 247 P CA -0.108 63.082 63.100 0.150 0.000 0.763 247 P CB 0.348 32.130 31.700 0.137 0.000 0.806 248 E N 4.058 124.312 120.200 0.089 0.000 2.146 248 E HA 0.322 4.673 4.350 0.000 0.000 0.282 248 E C 0.256 176.818 176.600 -0.062 0.000 0.989 248 E CA -0.604 55.849 56.400 0.088 0.000 0.799 248 E CB 0.978 30.717 29.700 0.065 0.000 1.088 248 E HN 0.441 nan 8.360 nan 0.000 0.397 249 K N 1.717 122.034 120.400 -0.138 0.000 2.579 249 K HA 0.323 4.643 4.320 0.000 0.000 0.284 249 K C -0.804 175.669 176.600 -0.212 0.000 0.990 249 K CA -0.838 55.259 56.287 -0.315 0.000 0.880 249 K CB 1.381 33.492 32.500 -0.648 0.000 1.488 249 K HN 0.132 nan 8.250 nan 0.000 0.425 250 D N 0.240 120.542 120.400 -0.164 0.000 2.349 250 D HA 0.057 4.697 4.640 0.000 0.000 0.214 250 D C -0.392 175.896 176.300 -0.020 0.000 1.063 250 D CA 0.610 54.594 54.000 -0.027 0.000 0.847 250 D CB 0.883 41.675 40.800 -0.013 0.000 0.933 250 D HN 0.449 nan 8.370 nan 0.000 0.513 251 S N -0.607 114.980 115.700 -0.188 0.000 2.556 251 S HA 0.544 5.015 4.470 0.000 0.000 0.271 251 S C -2.138 172.275 174.600 -0.310 0.000 1.135 251 S CA -0.734 57.417 58.200 -0.081 0.000 0.858 251 S CB 1.008 64.185 63.200 -0.039 0.000 1.114 251 S HN 0.019 nan 8.310 nan 0.000 0.468 252 W N 1.561 122.864 121.300 0.005 0.000 2.883 252 W HA 0.532 5.192 4.660 0.001 0.000 0.335 252 W C -0.040 176.483 176.519 0.007 0.000 1.083 252 W CA -0.516 56.833 57.345 0.007 0.000 1.233 252 W CB 1.646 31.110 29.460 0.007 0.000 1.412 252 W HN 0.721 nan 8.180 nan 0.000 0.490 253 T N -1.884 112.791 114.554 0.202 0.000 2.943 253 T HA 0.342 4.692 4.350 0.000 0.000 0.284 253 T C 0.927 175.716 174.700 0.148 0.000 1.015 253 T CA -0.777 61.404 62.100 0.134 0.000 1.042 253 T CB 1.373 70.284 68.868 0.072 0.000 1.055 253 T HN 0.248 nan 8.240 nan 0.000 0.500 254 V N 1.633 121.606 119.914 0.098 0.000 2.257 254 V HA -0.335 3.785 4.120 0.000 0.000 0.257 254 V C 2.844 178.992 176.094 0.091 0.000 1.077 254 V CA 2.566 64.914 62.300 0.080 0.000 1.063 254 V CB -1.090 30.765 31.823 0.054 0.000 0.664 254 V HN 1.066 nan 8.190 nan 0.000 0.450 255 N N -0.167 118.582 118.700 0.082 0.000 2.084 255 N HA -0.218 4.522 4.740 0.000 0.000 0.190 255 N C 1.581 177.159 175.510 0.112 0.000 1.030 255 N CA 1.956 55.052 53.050 0.077 0.000 0.849 255 N CB -0.180 38.338 38.487 0.052 0.000 1.012 255 N HN 0.496 nan 8.380 nan 0.000 0.423 256 D N 0.340 120.825 120.400 0.142 0.000 2.218 256 D HA -0.073 4.568 4.640 0.000 0.000 0.204 256 D C 1.866 178.370 176.300 0.340 0.000 0.976 256 D CA 0.462 54.591 54.000 0.214 0.000 0.853 256 D CB 0.032 40.951 40.800 0.197 0.000 0.939 256 D HN 0.336 nan 8.370 nan 0.000 0.481 257 I N 0.367 121.096 120.570 0.265 0.000 2.339 257 I HA -0.098 4.072 4.170 0.000 0.000 0.245 257 I C 2.197 178.380 176.117 0.109 0.000 1.096 257 I CA 0.806 62.203 61.300 0.161 0.000 1.408 257 I CB -1.154 36.889 38.000 0.072 0.000 1.092 257 I HN 0.081 nan 8.210 nan 0.000 0.423 258 Q N 0.822 120.683 119.800 0.101 0.000 2.152 258 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 258 Q C 1.980 178.053 176.000 0.121 0.000 0.985 258 Q CA 1.386 57.243 55.803 0.089 0.000 0.863 258 Q CB -0.127 28.658 28.738 0.078 0.000 0.904 258 Q HN 0.478 nan 8.270 nan 0.000 0.422 259 K N 0.014 120.501 120.400 0.146 0.000 2.366 259 K HA -0.064 4.256 4.320 0.000 0.000 0.198 259 K C 1.870 178.594 176.600 0.207 0.000 1.044 259 K CA 0.344 56.742 56.287 0.184 0.000 0.973 259 K CB 0.086 32.677 32.500 0.153 0.000 0.767 259 K HN 0.114 nan 8.250 nan 0.000 0.475 260 L N 0.763 122.090 121.223 0.173 0.000 2.049 260 L HA -0.067 4.273 4.340 0.000 0.000 0.203 260 L C 2.066 178.970 176.870 0.057 0.000 1.074 260 L CA 1.331 56.251 54.840 0.134 0.000 0.749 260 L CB -0.565 41.561 42.059 0.111 0.000 0.907 260 L HN -0.203 nan 8.230 nan 0.000 0.439 261 V N 0.258 120.191 119.914 0.033 0.000 2.332 261 V HA -0.245 3.875 4.120 0.000 0.000 0.248 261 V C 2.528 178.608 176.094 -0.023 0.000 1.055 261 V CA 1.899 64.195 62.300 -0.007 0.000 1.038 261 V CB -1.412 30.409 31.823 -0.003 0.000 0.651 261 V HN 0.644 nan 8.190 nan 0.000 0.450 262 G N -0.931 107.882 108.800 0.022 0.000 2.403 262 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 262 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 262 G C 1.619 176.297 174.900 -0.369 0.000 1.154 262 G CA 0.907 45.999 45.100 -0.014 0.000 0.784 262 G HN 0.494 nan 8.290 nan 0.000 0.538 263 K N 0.036 120.264 120.400 -0.286 0.000 1.985 263 K HA 0.052 4.372 4.320 0.000 0.000 0.210 263 K C 2.505 178.954 176.600 -0.252 0.000 1.047 263 K CA 0.839 56.811 56.287 -0.525 0.000 0.932 263 K CB -0.355 32.197 32.500 0.087 0.000 0.716 263 K HN 0.275 nan 8.250 nan 0.000 0.439 264 L N 1.242 122.407 121.223 -0.097 0.000 1.978 264 L HA -0.308 4.032 4.340 0.000 0.000 0.218 264 L C 2.404 179.192 176.870 -0.137 0.000 1.075 264 L CA 2.010 56.803 54.840 -0.078 0.000 0.767 264 L CB -0.858 41.163 42.059 -0.065 0.000 0.890 264 L HN 0.444 nan 8.230 nan 0.000 0.434 265 N N -0.918 117.692 118.700 -0.151 0.000 2.322 265 N HA -0.289 4.452 4.740 0.000 0.000 0.189 265 N C 1.525 176.916 175.510 -0.198 0.000 1.012 265 N CA 1.751 54.709 53.050 -0.153 0.000 0.880 265 N CB -0.183 38.237 38.487 -0.112 0.000 0.967 265 N HN 0.514 nan 8.380 nan 0.000 0.439 266 W N 0.075 121.070 121.300 -0.509 0.000 2.644 266 W HA 0.377 5.037 4.660 0.001 0.000 0.279 266 W C 2.197 178.444 176.519 -0.453 0.000 1.164 266 W CA 0.870 57.866 57.345 -0.582 0.000 1.457 266 W CB -0.722 28.055 29.460 -1.137 0.000 1.087 266 W HN 0.043 nan 8.180 nan 0.000 0.573 267 A N 0.909 123.386 122.820 -0.572 0.000 1.997 267 A HA -0.270 4.050 4.320 0.000 0.000 0.221 267 A C 2.020 179.303 177.584 -0.501 0.000 1.172 267 A CA 2.487 54.121 52.037 -0.672 0.000 0.645 267 A CB -1.369 17.546 19.000 -0.141 0.000 0.813 267 A HN 0.372 nan 8.150 nan 0.000 0.454 268 S N -0.247 115.225 115.700 -0.380 0.000 2.414 268 S HA -0.347 4.123 4.470 0.000 0.000 0.238 268 S C 1.917 176.230 174.600 -0.478 0.000 1.055 268 S CA 2.007 60.011 58.200 -0.328 0.000 1.174 268 S CB -0.585 62.447 63.200 -0.281 0.000 1.087 268 S HN 0.775 nan 8.310 nan 0.000 0.428 269 Q N -0.111 119.259 119.800 -0.718 0.000 2.458 269 Q HA -0.093 4.247 4.340 0.000 0.000 0.215 269 Q C 1.766 177.203 176.000 -0.938 0.000 0.989 269 Q CA 0.956 56.163 55.803 -0.994 0.000 0.895 269 Q CB -0.336 27.315 28.738 -1.812 0.000 0.934 269 Q HN 0.603 nan 8.270 nan 0.000 0.475 270 I N -1.844 118.247 120.570 -0.798 0.000 3.132 270 I HA -0.047 4.123 4.170 0.000 0.000 0.255 270 I C -0.067 175.619 176.117 -0.718 0.000 1.118 270 I CA 0.116 60.969 61.300 -0.745 0.000 1.463 270 I CB 0.534 37.971 38.000 -0.938 0.000 1.356 270 I HN 0.006 nan 8.210 nan 0.000 0.463 271 Y N 2.624 122.762 120.300 -0.270 0.000 2.593 271 Y HA 0.285 4.835 4.550 0.000 0.000 0.331 271 Y C -1.740 174.050 175.900 -0.183 0.000 0.986 271 Y CA -2.526 55.469 58.100 -0.175 0.000 1.262 271 Y CB -0.013 38.361 38.460 -0.142 0.000 1.098 271 Y HN 0.046 nan 8.280 nan 0.000 0.506 272 P HA -0.061 nan 4.420 nan 0.000 0.234 272 P C 1.150 178.419 177.300 -0.053 0.000 1.167 272 P CA 0.783 63.827 63.100 -0.092 0.000 0.763 272 P CB 0.292 31.931 31.700 -0.101 0.000 0.835 273 G N -0.350 108.445 108.800 -0.009 0.000 3.332 273 G HA2 0.185 4.145 3.960 0.000 0.000 0.242 273 G HA3 0.185 4.145 3.960 0.000 0.000 0.242 273 G C 0.279 175.160 174.900 -0.031 0.000 1.276 273 G CA -0.037 45.053 45.100 -0.017 0.000 0.988 273 G HN 0.194 nan 8.290 nan 0.000 0.517 274 I N -0.444 120.100 120.570 -0.043 0.000 3.062 274 I HA 0.600 4.771 4.170 0.000 0.000 0.316 274 I C -0.277 175.799 176.117 -0.068 0.000 1.041 274 I CA -1.025 60.238 61.300 -0.061 0.000 1.069 274 I CB 1.711 39.668 38.000 -0.070 0.000 1.300 274 I HN -0.069 nan 8.210 nan 0.000 0.518 275 K N 2.115 122.472 120.400 -0.071 0.000 2.571 275 K HA 0.430 4.750 4.320 0.000 0.000 0.252 275 K C -0.788 175.769 176.600 -0.072 0.000 0.956 275 K CA -0.382 55.864 56.287 -0.068 0.000 0.822 275 K CB 2.376 34.839 32.500 -0.062 0.000 1.286 275 K HN 0.288 nan 8.250 nan 0.000 0.439 276 V N 3.080 122.952 119.914 -0.069 0.000 3.408 276 V HA -0.038 4.082 4.120 0.000 0.000 0.263 276 V C 1.760 177.817 176.094 -0.062 0.000 1.503 276 V CA 0.637 62.896 62.300 -0.069 0.000 1.046 276 V CB 0.307 32.090 31.823 -0.068 0.000 0.851 276 V HN 0.752 nan 8.190 nan 0.000 0.435 277 R N 0.343 120.810 120.500 -0.056 0.000 2.091 277 R HA -0.212 4.128 4.340 0.000 0.000 0.238 277 R C 1.867 178.138 176.300 -0.049 0.000 1.136 277 R CA 2.277 58.349 56.100 -0.047 0.000 0.959 277 R CB -0.594 29.680 30.300 -0.042 0.000 0.856 277 R HN 0.427 nan 8.270 nan 0.000 0.437 278 Q N 0.321 120.089 119.800 -0.054 0.000 2.488 278 Q HA 0.118 4.458 4.340 0.000 0.000 0.211 278 Q C 1.543 177.503 176.000 -0.067 0.000 0.967 278 Q CA 0.961 56.731 55.803 -0.056 0.000 0.926 278 Q CB 0.173 28.878 28.738 -0.056 0.000 0.992 278 Q HN 0.565 nan 8.270 nan 0.000 0.506 279 L N -1.357 119.821 121.223 -0.076 0.000 2.467 279 L HA 0.081 4.421 4.340 0.000 0.000 0.213 279 L C 1.360 178.185 176.870 -0.075 0.000 1.053 279 L CA 0.804 55.586 54.840 -0.097 0.000 0.847 279 L CB 0.097 42.083 42.059 -0.121 0.000 1.075 279 L HN 0.149 nan 8.230 nan 0.000 0.479 280 S N -1.138 114.528 115.700 -0.056 0.000 2.607 280 S HA -0.009 4.462 4.470 0.000 0.000 0.224 280 S C 1.463 176.045 174.600 -0.030 0.000 0.969 280 S CA 0.034 58.212 58.200 -0.037 0.000 0.927 280 S CB -0.180 63.002 63.200 -0.030 0.000 0.772 280 S HN 0.348 nan 8.310 nan 0.000 0.533 281 K N 1.050 121.429 120.400 -0.036 0.000 2.243 281 K HA 0.217 4.538 4.320 0.000 0.000 0.201 281 K C 1.604 178.189 176.600 -0.025 0.000 1.051 281 K CA 0.446 56.716 56.287 -0.029 0.000 0.970 281 K CB -0.301 32.180 32.500 -0.033 0.000 0.755 281 K HN 0.386 nan 8.250 nan 0.000 0.465 282 L N 0.920 122.123 121.223 -0.033 0.000 2.141 282 L HA -0.086 4.254 4.340 0.000 0.000 0.209 282 L C 1.021 177.885 176.870 -0.010 0.000 1.094 282 L CA 0.748 55.572 54.840 -0.026 0.000 0.763 282 L CB -0.197 41.836 42.059 -0.043 0.000 0.908 282 L HN 0.089 nan 8.230 nan 0.000 0.437 283 L N 0.153 121.371 121.223 -0.007 0.000 2.466 283 L HA 0.155 4.495 4.340 0.000 0.000 0.248 283 L C 1.255 178.127 176.870 0.002 0.000 1.240 283 L CA -0.244 54.599 54.840 0.004 0.000 1.180 283 L CB 0.143 42.209 42.059 0.010 0.000 1.413 283 L HN 0.034 nan 8.230 nan 0.000 0.406 284 R N 0.867 121.368 120.500 0.001 0.000 2.087 284 R HA 0.181 4.521 4.340 0.000 0.000 0.216 284 R C 1.585 177.887 176.300 0.003 0.000 1.114 284 R CA 1.108 57.207 56.100 -0.001 0.000 1.002 284 R CB -0.100 30.198 30.300 -0.003 0.000 0.903 284 R HN 0.506 nan 8.270 nan 0.000 0.445 285 G N -1.542 107.261 108.800 0.005 0.000 3.287 285 G HA2 0.067 4.027 3.960 0.000 0.000 0.172 285 G HA3 0.067 4.027 3.960 0.000 0.000 0.172 285 G C -0.550 174.355 174.900 0.009 0.000 1.922 285 G CA 0.592 45.696 45.100 0.006 0.000 0.952 285 G HN 0.276 nan 8.290 nan 0.000 0.520 286 T N 1.110 115.670 114.554 0.010 0.000 3.631 286 T HA 0.315 4.665 4.350 0.000 0.000 0.256 286 T C -0.478 174.230 174.700 0.013 0.000 1.187 286 T CA -0.441 61.666 62.100 0.012 0.000 1.667 286 T CB 0.441 69.315 68.868 0.010 0.000 0.804 286 T HN 0.200 nan 8.240 nan 0.000 0.639 287 K N 1.921 122.330 120.400 0.016 0.000 2.276 287 K HA 0.644 4.965 4.320 0.000 0.000 0.283 287 K C 0.621 177.233 176.600 0.020 0.000 1.044 287 K CA -0.455 55.843 56.287 0.019 0.000 0.944 287 K CB 1.087 33.601 32.500 0.022 0.000 1.012 287 K HN 0.521 nan 8.250 nan 0.000 0.472 288 A N 3.270 126.101 122.820 0.018 0.000 2.540 288 A HA -0.054 4.266 4.320 0.000 0.000 0.239 288 A C 1.187 178.785 177.584 0.023 0.000 1.061 288 A CA -0.273 51.775 52.037 0.018 0.000 0.758 288 A CB 0.043 19.052 19.000 0.015 0.000 0.991 288 A HN 0.758 nan 8.150 nan 0.000 0.502 289 L N 2.533 123.769 121.223 0.022 0.000 2.197 289 L HA -0.188 4.152 4.340 0.000 0.000 0.215 289 L C 2.536 179.423 176.870 0.029 0.000 1.095 289 L CA 2.784 57.640 54.840 0.027 0.000 0.764 289 L CB -0.633 41.440 42.059 0.022 0.000 0.897 289 L HN 0.903 nan 8.230 nan 0.000 0.436 290 T N -4.068 110.499 114.554 0.023 0.000 3.086 290 T HA 0.090 4.440 4.350 0.000 0.000 0.250 290 T C 0.651 175.365 174.700 0.023 0.000 1.074 290 T CA -0.358 61.754 62.100 0.020 0.000 0.988 290 T CB -0.158 68.717 68.868 0.012 0.000 0.988 290 T HN 0.354 nan 8.240 nan 0.000 0.530 291 E N 1.598 121.815 120.200 0.028 0.000 2.343 291 E HA 0.353 4.704 4.350 0.000 0.000 0.269 291 E C -0.932 175.694 176.600 0.043 0.000 1.047 291 E CA -0.649 55.769 56.400 0.030 0.000 0.874 291 E CB 1.112 30.828 29.700 0.027 0.000 1.033 291 E HN 0.021 nan 8.360 nan 0.000 0.409 292 V N 5.713 125.653 119.914 0.043 0.000 2.432 292 V HA 0.145 4.265 4.120 0.000 0.000 0.271 292 V C 0.131 176.267 176.094 0.070 0.000 1.046 292 V CA -0.541 61.796 62.300 0.062 0.000 0.945 292 V CB 0.630 32.485 31.823 0.053 0.000 0.992 292 V HN 0.566 nan 8.190 nan 0.000 0.471 293 I N 7.609 128.237 120.570 0.097 0.000 2.353 293 I HA 0.442 4.612 4.170 0.000 0.000 0.293 293 I C -2.338 173.840 176.117 0.102 0.000 0.992 293 I CA -2.959 58.389 61.300 0.080 0.000 1.268 293 I CB 1.241 39.281 38.000 0.067 0.000 1.387 293 I HN 0.408 nan 8.210 nan 0.000 0.478 294 P HA 0.411 nan 4.420 nan 0.000 0.290 294 P C -0.632 176.671 177.300 0.006 0.000 1.276 294 P CA -0.603 62.532 63.100 0.059 0.000 0.808 294 P CB 0.933 32.659 31.700 0.044 0.000 0.966 295 L N 2.761 123.971 121.223 -0.021 0.000 2.319 295 L HA 0.273 4.613 4.340 0.000 0.000 0.280 295 L C 1.234 178.066 176.870 -0.063 0.000 1.099 295 L CA -0.341 54.439 54.840 -0.101 0.000 0.828 295 L CB 0.432 42.368 42.059 -0.206 0.000 1.150 295 L HN 0.450 nan 8.230 nan 0.000 0.442 296 T N -1.579 112.935 114.554 -0.067 0.000 2.828 296 T HA 0.065 4.416 4.350 0.000 0.000 0.290 296 T C 1.037 175.709 174.700 -0.047 0.000 1.019 296 T CA -0.659 61.413 62.100 -0.046 0.000 1.031 296 T CB 1.394 70.236 68.868 -0.043 0.000 1.001 296 T HN 0.619 nan 8.240 nan 0.000 0.531 297 E N 1.093 121.273 120.200 -0.033 0.000 2.196 297 E HA -0.298 4.052 4.350 0.000 0.000 0.222 297 E C 2.090 178.667 176.600 -0.038 0.000 1.072 297 E CA 2.566 58.948 56.400 -0.029 0.000 0.902 297 E CB -0.118 29.568 29.700 -0.023 0.000 0.780 297 E HN 0.829 nan 8.360 nan 0.000 0.467 298 E N -0.174 120.000 120.200 -0.044 0.000 2.033 298 E HA -0.059 4.292 4.350 0.000 0.000 0.189 298 E C 2.278 178.838 176.600 -0.068 0.000 0.979 298 E CA 1.007 57.377 56.400 -0.050 0.000 0.802 298 E CB -1.000 28.672 29.700 -0.047 0.000 0.763 298 E HN 0.301 nan 8.360 nan 0.000 0.449 299 A N 1.975 124.746 122.820 -0.082 0.000 1.903 299 A HA -0.280 4.041 4.320 0.000 0.000 0.219 299 A C 2.091 179.590 177.584 -0.141 0.000 1.191 299 A CA 2.153 54.117 52.037 -0.120 0.000 0.638 299 A CB -0.846 18.072 19.000 -0.137 0.000 0.823 299 A HN 0.331 nan 8.150 nan 0.000 0.451 300 E N -1.289 118.841 120.200 -0.117 0.000 2.478 300 E HA 0.006 4.356 4.350 0.000 0.000 0.198 300 E C 1.449 178.006 176.600 -0.072 0.000 1.046 300 E CA 0.044 56.381 56.400 -0.105 0.000 0.870 300 E CB 0.060 29.722 29.700 -0.063 0.000 0.818 300 E HN 0.480 nan 8.360 nan 0.000 0.527 301 L N -0.141 121.041 121.223 -0.068 0.000 2.547 301 L HA 0.054 4.395 4.340 0.000 0.000 0.218 301 L C 2.073 178.907 176.870 -0.059 0.000 1.048 301 L CA 0.814 55.623 54.840 -0.052 0.000 0.859 301 L CB -0.242 41.792 42.059 -0.041 0.000 1.128 301 L HN 0.124 nan 8.230 nan 0.000 0.483 302 E N 0.233 120.390 120.200 -0.072 0.000 2.049 302 E HA -0.274 4.077 4.350 0.000 0.000 0.198 302 E C 2.146 178.697 176.600 -0.082 0.000 1.007 302 E CA 1.401 57.756 56.400 -0.075 0.000 0.809 302 E CB 0.002 29.652 29.700 -0.084 0.000 0.749 302 E HN 0.287 nan 8.360 nan 0.000 0.450 303 L N 0.508 121.669 121.223 -0.104 0.000 2.131 303 L HA -0.123 4.217 4.340 0.000 0.000 0.210 303 L C 2.237 179.068 176.870 -0.065 0.000 1.092 303 L CA 1.892 56.668 54.840 -0.106 0.000 0.759 303 L CB -0.945 41.011 42.059 -0.171 0.000 0.903 303 L HN 0.194 nan 8.230 nan 0.000 0.435 304 A N -0.537 122.249 122.820 -0.056 0.000 1.970 304 A HA -0.168 4.152 4.320 0.000 0.000 0.216 304 A C 2.059 179.620 177.584 -0.039 0.000 1.170 304 A CA 1.085 53.101 52.037 -0.034 0.000 0.645 304 A CB -0.306 18.679 19.000 -0.026 0.000 0.816 304 A HN 0.530 nan 8.150 nan 0.000 0.447 305 E N 0.035 120.206 120.200 -0.048 0.000 2.107 305 E HA -0.137 4.213 4.350 0.000 0.000 0.191 305 E C 1.625 178.187 176.600 -0.063 0.000 0.982 305 E CA 0.913 57.283 56.400 -0.050 0.000 0.809 305 E CB -0.086 29.585 29.700 -0.049 0.000 0.756 305 E HN 0.510 nan 8.360 nan 0.000 0.459 306 N N 0.746 119.405 118.700 -0.069 0.000 2.142 306 N HA -0.146 4.594 4.740 0.000 0.000 0.186 306 N C 1.616 177.069 175.510 -0.095 0.000 1.023 306 N CA 0.806 53.805 53.050 -0.085 0.000 0.852 306 N CB -0.204 38.237 38.487 -0.076 0.000 0.998 306 N HN 0.057 nan 8.380 nan 0.000 0.424 307 R N 0.916 121.378 120.500 -0.063 0.000 2.285 307 R HA -0.031 4.309 4.340 0.000 0.000 0.213 307 R C 0.989 177.250 176.300 -0.065 0.000 1.068 307 R CA 0.747 56.817 56.100 -0.050 0.000 1.004 307 R CB 0.288 30.581 30.300 -0.011 0.000 0.873 307 R HN 0.148 nan 8.270 nan 0.000 0.467 308 E N 0.427 120.584 120.200 -0.072 0.000 2.075 308 E HA -0.075 4.275 4.350 0.000 0.000 0.190 308 E C 1.933 178.465 176.600 -0.114 0.000 0.969 308 E CA 0.543 56.900 56.400 -0.072 0.000 0.815 308 E CB -0.030 29.640 29.700 -0.051 0.000 0.776 308 E HN 0.219 nan 8.360 nan 0.000 0.457 309 I N 1.359 121.843 120.570 -0.143 0.000 2.315 309 I HA -0.239 3.931 4.170 0.000 0.000 0.251 309 I C 2.346 178.227 176.117 -0.393 0.000 1.125 309 I CA 1.076 62.260 61.300 -0.194 0.000 1.392 309 I CB -1.277 36.618 38.000 -0.176 0.000 1.065 309 I HN 0.074 nan 8.210 nan 0.000 0.424 310 L N 0.002 120.964 121.223 -0.436 0.000 2.395 310 L HA -0.094 4.246 4.340 0.000 0.000 0.218 310 L C 2.397 179.092 176.870 -0.293 0.000 1.130 310 L CA 0.654 55.136 54.840 -0.598 0.000 0.826 310 L CB -0.429 41.419 42.059 -0.351 0.000 0.941 310 L HN 0.207 nan 8.230 nan 0.000 0.451 311 K N 0.467 120.769 120.400 -0.164 0.000 2.097 311 K HA -0.070 4.250 4.320 0.000 0.000 0.205 311 K C 0.485 177.061 176.600 -0.040 0.000 1.050 311 K CA 0.589 56.835 56.287 -0.067 0.000 0.938 311 K CB -0.011 32.464 32.500 -0.043 0.000 0.718 311 K HN 0.348 nan 8.250 nan 0.000 0.442 312 E N 1.987 122.151 120.200 -0.060 0.000 2.437 312 E HA -0.013 4.337 4.350 0.000 0.000 0.263 312 E C -2.342 174.312 176.600 0.090 0.000 1.030 312 E CA -1.462 54.946 56.400 0.013 0.000 0.934 312 E CB 0.217 29.930 29.700 0.021 0.000 0.943 312 E HN 0.085 nan 8.360 nan 0.000 0.444 313 P HA 0.003 nan 4.420 nan 0.000 0.276 313 P C -0.503 176.882 177.300 0.142 0.000 1.235 313 P CA -0.151 63.011 63.100 0.103 0.000 0.772 313 P CB 0.580 32.304 31.700 0.040 0.000 0.871 314 V N 4.915 124.919 119.914 0.149 0.000 2.509 314 V HA -0.094 4.026 4.120 0.000 0.000 0.297 314 V C 1.199 177.299 176.094 0.010 0.000 1.014 314 V CA 0.475 62.815 62.300 0.067 0.000 1.127 314 V CB -1.032 30.758 31.823 -0.055 0.000 0.925 314 V HN 0.625 nan 8.190 nan 0.000 0.480 315 H N 4.083 123.140 119.070 -0.022 0.000 2.620 315 H HA 0.452 5.009 4.556 0.000 0.000 0.313 315 H C 0.926 176.225 175.328 -0.048 0.000 1.075 315 H CA 0.888 56.918 56.048 -0.029 0.000 1.397 315 H CB 1.232 30.997 29.762 0.004 0.000 1.446 315 H HN 0.913 nan 8.280 nan 0.000 0.493 316 G N 2.651 111.379 108.800 -0.119 0.000 2.164 316 G HA2 -0.177 3.783 3.960 0.000 0.000 0.154 316 G HA3 -0.177 3.783 3.960 0.000 0.000 0.154 316 G C -0.080 174.768 174.900 -0.086 0.000 1.014 316 G CA -0.062 45.075 45.100 0.061 0.000 0.683 316 G HN 0.832 nan 8.290 nan 0.000 0.500 317 V N 0.233 119.934 119.914 -0.356 0.000 2.383 317 V HA 0.807 4.927 4.120 0.000 0.000 0.275 317 V C -0.512 175.328 176.094 -0.423 0.000 1.036 317 V CA -1.106 61.054 62.300 -0.233 0.000 0.889 317 V CB 0.556 32.302 31.823 -0.128 0.000 0.985 317 V HN 0.371 nan 8.190 nan 0.000 0.459 318 Y N 4.556 124.880 120.300 0.040 0.000 2.333 318 Y HA 0.375 4.925 4.550 0.000 0.000 0.324 318 Y C -0.344 175.588 175.900 0.052 0.000 1.033 318 Y CA -1.098 57.037 58.100 0.057 0.000 1.224 318 Y CB 1.544 40.018 38.460 0.024 0.000 1.120 318 Y HN 0.729 nan 8.280 nan 0.000 0.457 319 Y N 4.087 124.453 120.300 0.110 0.000 2.804 319 Y HA 0.041 4.591 4.550 0.000 0.000 0.338 319 Y C -0.009 175.901 175.900 0.016 0.000 1.252 319 Y CA -0.031 58.065 58.100 -0.007 0.000 1.576 319 Y CB 0.218 38.695 38.460 0.029 0.000 1.223 319 Y HN 0.568 nan 8.280 nan 0.000 0.536 320 D N 8.552 128.619 120.400 -0.556 0.000 2.274 320 D HA 0.253 4.893 4.640 0.000 0.000 0.239 320 D C -2.225 173.565 176.300 -0.849 0.000 1.104 320 D CA -2.539 51.141 54.000 -0.533 0.000 0.840 320 D CB 2.070 42.713 40.800 -0.260 0.000 1.100 320 D HN 0.345 nan 8.370 nan 0.000 0.477 321 P HA -0.038 nan 4.420 nan 0.000 0.226 321 P C 0.872 178.039 177.300 -0.222 0.000 1.153 321 P CA 0.738 63.551 63.100 -0.478 0.000 0.777 321 P CB 0.267 31.853 31.700 -0.189 0.000 0.794 322 S N -2.628 112.954 115.700 -0.197 0.000 2.556 322 S HA 0.179 4.649 4.470 0.000 0.000 0.216 322 S C 0.677 175.207 174.600 -0.117 0.000 0.970 322 S CA -0.229 57.900 58.200 -0.118 0.000 0.912 322 S CB -0.332 62.815 63.200 -0.089 0.000 0.790 322 S HN 0.029 nan 8.310 nan 0.000 0.504 323 K N 1.896 122.201 120.400 -0.158 0.000 2.138 323 K HA 0.365 4.685 4.320 0.000 0.000 0.263 323 K C -1.240 175.278 176.600 -0.136 0.000 0.965 323 K CA -0.830 55.377 56.287 -0.134 0.000 0.868 323 K CB 0.621 33.037 32.500 -0.140 0.000 1.083 323 K HN 0.064 nan 8.250 nan 0.000 0.443 324 D N 1.703 122.032 120.400 -0.119 0.000 2.525 324 D HA -0.064 4.577 4.640 0.000 0.000 0.235 324 D C -0.523 175.663 176.300 -0.190 0.000 1.137 324 D CA 0.163 54.082 54.000 -0.135 0.000 0.868 324 D CB 0.363 41.086 40.800 -0.127 0.000 1.180 324 D HN 0.155 nan 8.370 nan 0.000 0.465 325 L N 3.509 124.602 121.223 -0.217 0.000 2.260 325 L HA 0.338 4.679 4.340 0.000 0.000 0.289 325 L C -0.616 176.008 176.870 -0.410 0.000 1.057 325 L CA -0.124 54.527 54.840 -0.314 0.000 0.811 325 L CB 0.457 42.334 42.059 -0.304 0.000 1.184 325 L HN 0.327 nan 8.230 nan 0.000 0.429 326 I N 5.701 125.938 120.570 -0.555 0.000 2.306 326 I HA 0.438 4.609 4.170 0.000 0.000 0.288 326 I C 0.087 175.734 176.117 -0.783 0.000 1.036 326 I CA -0.402 60.478 61.300 -0.701 0.000 1.221 326 I CB 1.220 38.644 38.000 -0.960 0.000 1.385 326 I HN 0.704 nan 8.210 nan 0.000 0.472 327 A N 7.259 129.711 122.820 -0.615 0.000 2.304 327 A HA 0.665 4.986 4.320 0.000 0.000 0.323 327 A C -0.197 177.261 177.584 -0.209 0.000 1.195 327 A CA -0.475 51.276 52.037 -0.477 0.000 0.826 327 A CB 0.734 19.236 19.000 -0.831 0.000 1.184 327 A HN 0.799 nan 8.150 nan 0.000 0.496 328 E N 1.858 122.069 120.200 0.018 0.000 2.378 328 E HA 0.824 5.175 4.350 0.000 0.000 0.265 328 E C -1.389 175.335 176.600 0.206 0.000 0.932 328 E CA -0.827 55.652 56.400 0.132 0.000 0.795 328 E CB 1.760 31.561 29.700 0.169 0.000 1.296 328 E HN 0.474 nan 8.360 nan 0.000 0.438 329 I N 0.752 121.448 120.570 0.210 0.000 2.607 329 I HA 0.245 4.416 4.170 0.000 0.000 0.290 329 I C -1.289 174.978 176.117 0.249 0.000 1.129 329 I CA -0.942 60.518 61.300 0.266 0.000 1.042 329 I CB 2.140 40.298 38.000 0.262 0.000 1.242 329 I HN 0.442 nan 8.210 nan 0.000 0.421 330 Q N 4.086 124.033 119.800 0.246 0.000 2.365 330 Q HA 0.435 4.775 4.340 0.000 0.000 0.269 330 Q C -0.745 175.298 176.000 0.072 0.000 1.061 330 Q CA -0.833 55.062 55.803 0.153 0.000 0.816 330 Q CB 2.539 31.336 28.738 0.098 0.000 1.325 330 Q HN 0.360 nan 8.270 nan 0.000 0.446 331 K N 2.511 122.845 120.400 -0.111 0.000 2.250 331 K HA 0.107 4.428 4.320 0.000 0.000 0.280 331 K C 0.176 176.523 176.600 -0.421 0.000 1.098 331 K CA -0.160 55.767 56.287 -0.600 0.000 0.916 331 K CB 0.540 32.639 32.500 -0.668 0.000 1.209 331 K HN 0.550 nan 8.250 nan 0.000 0.461 332 Q N 1.947 121.511 119.800 -0.393 0.000 1.965 332 Q HA 0.043 4.383 4.340 0.000 0.000 0.200 332 Q C 0.759 176.607 176.000 -0.252 0.000 0.981 332 Q CA 1.337 56.996 55.803 -0.239 0.000 0.834 332 Q CB -0.095 28.549 28.738 -0.156 0.000 0.900 332 Q HN 0.859 nan 8.270 nan 0.000 0.426 333 G N -0.836 107.780 108.800 -0.306 0.000 2.318 333 G HA2 0.196 4.156 3.960 0.000 0.000 0.302 333 G HA3 0.196 4.156 3.960 0.000 0.000 0.302 333 G C -1.496 173.309 174.900 -0.160 0.000 1.633 333 G CA -0.581 44.388 45.100 -0.218 0.000 0.965 333 G HN 0.129 nan 8.290 nan 0.000 0.698 334 Q N -1.259 118.476 119.800 -0.107 0.000 2.459 334 Q HA 0.060 4.401 4.340 0.000 0.000 0.314 334 Q C 1.218 177.208 176.000 -0.017 0.000 1.432 334 Q CA 2.192 57.966 55.803 -0.047 0.000 0.823 334 Q CB -1.423 27.293 28.738 -0.036 0.000 1.124 334 Q HN 2.740 nan 8.270 nan 0.000 0.392 335 G N 0.576 109.388 108.800 0.019 0.000 2.369 335 G HA2 -0.252 3.708 3.960 0.000 0.000 0.286 335 G HA3 -0.252 3.708 3.960 0.000 0.000 0.286 335 G C -0.359 174.602 174.900 0.101 0.000 0.938 335 G CA 0.386 45.584 45.100 0.163 0.000 1.271 335 G HN 0.242 nan 8.290 nan 0.000 0.488 336 Q N -0.765 118.938 119.800 -0.162 0.000 2.490 336 Q HA 0.392 4.732 4.340 0.000 0.000 0.255 336 Q C -0.679 175.171 176.000 -0.250 0.000 0.997 336 Q CA -0.364 55.384 55.803 -0.092 0.000 0.709 336 Q CB 0.891 29.570 28.738 -0.098 0.000 1.255 336 Q HN 0.532 nan 8.270 nan 0.000 0.486 337 W N 1.644 123.057 121.300 0.189 0.000 2.478 337 W HA 0.485 5.145 4.660 0.001 0.000 0.318 337 W C 0.421 177.086 176.519 0.243 0.000 1.062 337 W CA -0.561 56.907 57.345 0.204 0.000 1.210 337 W CB 1.601 31.197 29.460 0.226 0.000 1.325 337 W HN 0.256 nan 8.180 nan 0.000 0.496 338 T N 0.544 115.316 114.554 0.363 0.000 2.797 338 T HA 0.666 5.016 4.350 0.000 0.000 0.279 338 T C -0.918 173.978 174.700 0.326 0.000 0.991 338 T CA -0.675 61.594 62.100 0.281 0.000 0.979 338 T CB 0.935 69.878 68.868 0.124 0.000 0.943 338 T HN 0.328 nan 8.240 nan 0.000 0.444 339 Y N 0.562 120.910 120.300 0.080 0.000 2.621 339 Y HA 0.902 5.452 4.550 0.000 0.000 0.334 339 Y C -0.648 175.210 175.900 -0.070 0.000 1.074 339 Y CA -1.703 56.416 58.100 0.033 0.000 1.149 339 Y CB 1.042 39.552 38.460 0.083 0.000 1.302 339 Y HN 0.548 nan 8.280 nan 0.000 0.501 340 Q N 0.888 120.706 119.800 0.029 0.000 2.456 340 Q HA 0.740 5.080 4.340 0.000 0.000 0.283 340 Q C -1.595 174.478 176.000 0.122 0.000 1.084 340 Q CA -0.643 55.149 55.803 -0.018 0.000 0.801 340 Q CB 3.282 32.014 28.738 -0.010 0.000 1.434 340 Q HN 0.764 nan 8.270 nan 0.000 0.419 341 I N 2.114 122.746 120.570 0.103 0.000 2.512 341 I HA 0.540 4.710 4.170 0.000 0.000 0.287 341 I C -1.479 174.615 176.117 -0.038 0.000 1.069 341 I CA -1.004 60.268 61.300 -0.046 0.000 1.056 341 I CB 1.160 39.132 38.000 -0.047 0.000 1.229 341 I HN 0.661 nan 8.210 nan 0.000 0.429 342 Y N 3.582 123.780 120.300 -0.170 0.000 2.609 342 Y HA 0.469 5.019 4.550 0.000 0.000 0.336 342 Y C -0.094 175.702 175.900 -0.172 0.000 1.129 342 Y CA -0.901 57.105 58.100 -0.156 0.000 1.040 342 Y CB 1.158 39.556 38.460 -0.102 0.000 1.310 342 Y HN 0.489 nan 8.280 nan 0.000 0.460 343 Q N 0.306 120.094 119.800 -0.020 0.000 2.394 343 Q HA 0.186 4.527 4.340 0.000 0.000 0.218 343 Q C -0.530 175.528 176.000 0.097 0.000 0.907 343 Q CA 0.334 56.099 55.803 -0.062 0.000 0.919 343 Q CB 1.093 29.768 28.738 -0.105 0.000 1.051 343 Q HN 0.754 nan 8.270 nan 0.000 0.538 344 E N 2.210 122.503 120.200 0.155 0.000 2.183 344 E HA 0.262 4.612 4.350 0.000 0.000 0.271 344 E C -2.579 174.037 176.600 0.026 0.000 0.919 344 E CA -2.818 53.639 56.400 0.094 0.000 0.781 344 E CB 1.859 31.585 29.700 0.044 0.000 1.140 344 E HN -0.127 nan 8.360 nan 0.000 0.402 345 P HA 0.019 nan 4.420 nan 0.000 0.267 345 P C -0.409 176.639 177.300 -0.420 0.000 1.205 345 P CA 0.241 63.035 63.100 -0.510 0.000 0.765 345 P CB 0.242 31.665 31.700 -0.461 0.000 0.828 346 F N -0.354 119.411 119.950 -0.308 0.000 2.619 346 F HA -0.200 4.327 4.527 0.000 0.000 0.425 346 F C 0.818 176.493 175.800 -0.208 0.000 0.575 346 F CA 1.049 58.896 58.000 -0.255 0.000 1.289 346 F CB -1.674 37.178 39.000 -0.248 0.000 1.859 346 F HN 0.335 nan 8.300 nan 0.000 0.280 347 K N 2.081 122.469 120.400 -0.021 0.000 2.319 347 K HA 0.279 4.599 4.320 0.000 0.000 0.237 347 K C -0.096 176.522 176.600 0.031 0.000 1.113 347 K CA -0.166 56.121 56.287 -0.000 0.000 1.072 347 K CB -0.033 32.481 32.500 0.023 0.000 1.734 347 K HN 0.117 nan 8.250 nan 0.000 0.429 348 N N 2.444 121.163 118.700 0.031 0.000 2.497 348 N HA 0.100 4.840 4.740 0.000 0.000 0.271 348 N C 1.259 176.817 175.510 0.079 0.000 1.142 348 N CA -0.106 53.001 53.050 0.095 0.000 0.965 348 N CB 1.295 39.846 38.487 0.106 0.000 1.077 348 N HN 0.250 nan 8.380 nan 0.000 0.462 349 L N 0.889 122.160 121.223 0.079 0.000 2.418 349 L HA 0.090 4.430 4.340 0.000 0.000 0.218 349 L C 0.693 177.702 176.870 0.232 0.000 1.125 349 L CA 0.757 55.675 54.840 0.130 0.000 0.835 349 L CB -0.098 41.966 42.059 0.007 0.000 0.953 349 L HN 0.512 nan 8.230 nan 0.000 0.454 350 K N 0.423 120.925 120.400 0.169 0.000 2.584 350 K HA 0.151 4.472 4.320 0.000 0.000 0.260 350 K C -0.825 175.778 176.600 0.005 0.000 0.949 350 K CA -0.293 56.079 56.287 0.141 0.000 0.888 350 K CB 1.318 33.979 32.500 0.268 0.000 1.330 350 K HN -0.052 nan 8.250 nan 0.000 0.432 351 T N 0.450 114.970 114.554 -0.057 0.000 2.829 351 T HA 0.803 5.153 4.350 0.000 0.000 0.282 351 T C 0.290 174.759 174.700 -0.385 0.000 0.990 351 T CA -0.550 61.421 62.100 -0.215 0.000 1.028 351 T CB 1.635 70.459 68.868 -0.073 0.000 0.951 351 T HN 0.576 nan 8.240 nan 0.000 0.460 352 G N 1.109 109.398 108.800 -0.851 0.000 2.569 352 G HA2 0.652 4.612 3.960 0.000 0.000 0.300 352 G HA3 0.652 4.612 3.960 0.000 0.000 0.300 352 G C -1.629 173.035 174.900 -0.393 0.000 1.269 352 G CA -1.124 43.389 45.100 -0.978 0.000 0.959 352 G HN 0.878 nan 8.290 nan 0.000 0.478 353 K N 0.039 120.469 120.400 0.050 0.000 2.541 353 K HA 0.459 4.779 4.320 0.000 0.000 0.250 353 K C -2.168 174.678 176.600 0.409 0.000 0.950 353 K CA -0.841 55.594 56.287 0.246 0.000 0.805 353 K CB 2.032 34.622 32.500 0.150 0.000 1.166 353 K HN 0.549 nan 8.250 nan 0.000 0.430 354 Y N 2.736 123.257 120.300 0.369 0.000 2.335 354 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 354 Y C -1.294 174.782 175.900 0.293 0.000 0.977 354 Y CA -0.568 57.710 58.100 0.296 0.000 1.114 354 Y CB 1.743 40.343 38.460 0.233 0.000 1.182 354 Y HN 0.656 nan 8.280 nan 0.000 0.463 355 A N 6.999 129.760 122.820 -0.098 0.000 2.273 355 A HA 0.714 5.034 4.320 0.000 0.000 0.315 355 A C -0.524 176.984 177.584 -0.127 0.000 1.256 355 A CA -0.713 51.324 52.037 -0.001 0.000 0.851 355 A CB 0.898 19.898 19.000 -0.001 0.000 1.172 355 A HN 0.904 nan 8.150 nan 0.000 0.508 356 R N 1.706 122.269 120.500 0.106 0.000 2.641 356 R HA 0.610 4.950 4.340 0.000 0.000 0.197 356 R C 0.282 176.631 176.300 0.081 0.000 1.408 356 R CA -0.548 55.605 56.100 0.088 0.000 1.040 356 R CB 0.262 30.713 30.300 0.251 0.000 2.279 356 R HN 0.763 nan 8.270 nan 0.000 0.520 357 M N 0.936 120.594 119.600 0.097 0.000 2.277 357 M HA 0.346 4.827 4.480 0.000 0.000 0.350 357 M C -0.598 175.740 176.300 0.064 0.000 1.180 357 M CA -0.246 55.091 55.300 0.061 0.000 1.103 357 M CB 1.044 33.673 32.600 0.048 0.000 1.577 357 M HN 0.225 nan 8.290 nan 0.000 0.459 358 R N 3.265 123.789 120.500 0.040 0.000 2.278 358 R HA 0.506 4.846 4.340 0.000 0.000 0.322 358 R C -0.854 175.461 176.300 0.026 0.000 1.058 358 R CA -0.120 55.997 56.100 0.029 0.000 0.991 358 R CB 0.585 30.895 30.300 0.016 0.000 1.140 358 R HN 0.943 nan 8.270 nan 0.000 0.518 359 G N 0.622 109.440 108.800 0.030 0.000 2.569 359 G HA2 0.507 4.468 3.960 0.000 0.000 0.300 359 G HA3 0.507 4.468 3.960 0.000 0.000 0.300 359 G C -0.480 174.440 174.900 0.034 0.000 1.269 359 G CA -0.491 44.631 45.100 0.036 0.000 0.959 359 G HN 0.499 nan 8.290 nan 0.000 0.478 360 A N 0.079 122.931 122.820 0.053 0.000 2.462 360 A HA 0.437 4.757 4.320 0.000 0.000 0.261 360 A C 0.438 178.104 177.584 0.136 0.000 1.323 360 A CA -0.038 52.036 52.037 0.062 0.000 0.913 360 A CB -0.414 18.621 19.000 0.058 0.000 1.028 360 A HN 0.660 nan 8.150 nan 0.000 0.511 361 H N -0.052 119.011 119.070 -0.012 0.000 2.922 361 H HA 0.149 4.706 4.556 0.000 0.000 0.219 361 H C -1.233 174.078 175.328 -0.028 0.000 1.356 361 H CA 0.046 56.082 56.048 -0.020 0.000 1.424 361 H CB 0.315 30.066 29.762 -0.017 0.000 2.045 361 H HN 0.234 nan 8.280 nan 0.000 0.595 362 T N 1.324 115.848 114.554 -0.050 0.000 2.888 362 T HA 0.180 4.531 4.350 0.000 0.000 0.284 362 T C 0.117 174.765 174.700 -0.086 0.000 1.017 362 T CA -0.735 61.346 62.100 -0.031 0.000 1.022 362 T CB 1.634 70.508 68.868 0.010 0.000 1.013 362 T HN 0.365 nan 8.240 nan 0.000 0.465 363 N N 1.624 120.269 118.700 -0.092 0.000 2.569 363 N HA 0.230 4.970 4.740 0.000 0.000 0.254 363 N C 0.391 175.848 175.510 -0.088 0.000 1.004 363 N CA -0.526 52.428 53.050 -0.160 0.000 0.904 363 N CB 1.112 39.411 38.487 -0.312 0.000 1.165 363 N HN 0.409 nan 8.380 nan 0.000 0.513 364 D N 2.126 122.528 120.400 0.003 0.000 2.106 364 D HA -0.162 4.479 4.640 0.000 0.000 0.191 364 D C 1.631 177.963 176.300 0.053 0.000 0.997 364 D CA 1.371 55.462 54.000 0.152 0.000 0.834 364 D CB 0.191 41.107 40.800 0.193 0.000 0.956 364 D HN 0.365 nan 8.370 nan 0.000 0.448 365 V N 0.864 120.786 119.914 0.014 0.000 2.407 365 V HA -0.222 3.898 4.120 0.000 0.000 0.248 365 V C 2.452 178.558 176.094 0.021 0.000 1.055 365 V CA 1.528 63.884 62.300 0.094 0.000 1.049 365 V CB -0.410 31.503 31.823 0.150 0.000 0.662 365 V HN 0.197 nan 8.190 nan 0.000 0.455 366 K N -0.225 120.034 120.400 -0.235 0.000 1.985 366 K HA -0.243 4.077 4.320 0.000 0.000 0.210 366 K C 2.333 178.810 176.600 -0.205 0.000 1.047 366 K CA 1.935 57.938 56.287 -0.473 0.000 0.932 366 K CB -0.195 31.775 32.500 -0.883 0.000 0.716 366 K HN 0.515 nan 8.250 nan 0.000 0.439 367 Q N 0.698 120.385 119.800 -0.188 0.000 2.012 367 Q HA -0.244 4.096 4.340 0.000 0.000 0.211 367 Q C 2.256 177.972 176.000 -0.474 0.000 1.009 367 Q CA 2.110 57.776 55.803 -0.228 0.000 0.866 367 Q CB -0.350 28.321 28.738 -0.112 0.000 0.945 367 Q HN 0.373 nan 8.270 nan 0.000 0.414 368 L N 0.362 121.230 121.223 -0.592 0.000 2.051 368 L HA -0.279 4.061 4.340 0.000 0.000 0.214 368 L C 2.267 179.008 176.870 -0.216 0.000 1.076 368 L CA 1.659 56.134 54.840 -0.609 0.000 0.758 368 L CB -0.531 41.363 42.059 -0.275 0.000 0.890 368 L HN 0.432 nan 8.230 nan 0.000 0.433 369 T N -0.819 113.766 114.554 0.051 0.000 2.746 369 T HA -0.216 4.134 4.350 0.000 0.000 0.267 369 T C 1.618 176.352 174.700 0.056 0.000 1.039 369 T CA 1.640 63.887 62.100 0.245 0.000 1.142 369 T CB -0.150 68.903 68.868 0.308 0.000 0.866 369 T HN 0.476 nan 8.240 nan 0.000 0.444 370 E N 1.002 121.142 120.200 -0.100 0.000 2.047 370 E HA 0.004 4.354 4.350 0.000 0.000 0.191 370 E C 2.651 178.982 176.600 -0.449 0.000 0.987 370 E CA 0.793 57.097 56.400 -0.161 0.000 0.799 370 E CB -0.270 29.412 29.700 -0.031 0.000 0.752 370 E HN 0.451 nan 8.360 nan 0.000 0.449 371 A N 1.638 124.001 122.820 -0.762 0.000 1.859 371 A HA -0.262 4.058 4.320 0.000 0.000 0.218 371 A C 2.642 179.844 177.584 -0.635 0.000 1.209 371 A CA 2.642 54.046 52.037 -1.055 0.000 0.639 371 A CB -1.461 17.014 19.000 -0.876 0.000 0.835 371 A HN 0.238 nan 8.150 nan 0.000 0.450 372 V N -2.173 117.434 119.914 -0.512 0.000 2.380 372 V HA -0.375 3.746 4.120 0.000 0.000 0.251 372 V C 2.220 178.169 176.094 -0.241 0.000 1.063 372 V CA 2.552 64.455 62.300 -0.662 0.000 1.055 372 V CB -1.383 29.980 31.823 -0.767 0.000 0.657 372 V HN 0.649 nan 8.190 nan 0.000 0.455 373 Q N 0.172 119.898 119.800 -0.123 0.000 2.049 373 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 373 Q C 2.501 178.544 176.000 0.072 0.000 0.971 373 Q CA 1.645 57.450 55.803 0.002 0.000 0.833 373 Q CB -0.327 28.260 28.738 -0.253 0.000 0.896 373 Q HN 0.667 nan 8.270 nan 0.000 0.434 374 K N 1.517 121.860 120.400 -0.095 0.000 2.009 374 K HA -0.181 4.139 4.320 0.000 0.000 0.210 374 K C 1.942 178.454 176.600 -0.146 0.000 1.049 374 K CA 1.352 57.592 56.287 -0.078 0.000 0.929 374 K CB -0.353 32.089 32.500 -0.097 0.000 0.714 374 K HN 0.193 nan 8.250 nan 0.000 0.440 375 I N 1.142 121.568 120.570 -0.240 0.000 2.151 375 I HA -0.280 3.890 4.170 0.000 0.000 0.243 375 I C 2.169 178.271 176.117 -0.026 0.000 1.080 375 I CA 1.799 62.966 61.300 -0.221 0.000 1.339 375 I CB -0.562 37.339 38.000 -0.165 0.000 1.039 375 I HN 0.187 nan 8.210 nan 0.000 0.409 376 T N -0.241 114.399 114.554 0.144 0.000 2.977 376 T HA -0.120 4.230 4.350 0.000 0.000 0.271 376 T C 1.772 176.362 174.700 -0.183 0.000 1.105 376 T CA 1.659 63.771 62.100 0.021 0.000 1.116 376 T CB -0.236 68.671 68.868 0.065 0.000 0.878 376 T HN 0.423 nan 8.240 nan 0.000 0.509 377 T N 1.390 115.920 114.554 -0.039 0.000 2.939 377 T HA 0.051 4.401 4.350 0.000 0.000 0.254 377 T C 1.913 176.555 174.700 -0.096 0.000 1.041 377 T CA 0.536 62.665 62.100 0.048 0.000 1.142 377 T CB 0.012 69.038 68.868 0.264 0.000 0.874 377 T HN 0.471 nan 8.240 nan 0.000 0.452 378 E N 1.513 121.522 120.200 -0.318 0.000 2.051 378 E HA -0.101 4.249 4.350 0.000 0.000 0.192 378 E C 2.523 178.985 176.600 -0.232 0.000 0.991 378 E CA 1.273 57.364 56.400 -0.514 0.000 0.799 378 E CB -0.182 29.054 29.700 -0.774 0.000 0.748 378 E HN 0.257 nan 8.360 nan 0.000 0.449 379 S N 0.844 116.478 115.700 -0.110 0.000 2.372 379 S HA -0.211 4.260 4.470 0.000 0.000 0.227 379 S C 2.028 176.576 174.600 -0.088 0.000 1.044 379 S CA 1.255 59.495 58.200 0.067 0.000 1.050 379 S CB -0.258 62.924 63.200 -0.030 0.000 0.901 379 S HN 0.208 nan 8.310 nan 0.000 0.447 380 I N 0.574 120.970 120.570 -0.290 0.000 2.333 380 I HA -0.084 4.086 4.170 0.000 0.000 0.246 380 I C 2.130 178.059 176.117 -0.313 0.000 1.106 380 I CA 0.621 61.643 61.300 -0.463 0.000 1.411 380 I CB -0.375 37.180 38.000 -0.742 0.000 1.082 380 I HN 0.126 nan 8.210 nan 0.000 0.420 381 V N 1.212 120.991 119.914 -0.227 0.000 2.295 381 V HA -0.262 3.858 4.120 0.000 0.000 0.246 381 V C 2.282 178.334 176.094 -0.070 0.000 1.049 381 V CA 1.877 64.118 62.300 -0.098 0.000 1.024 381 V CB -0.386 31.539 31.823 0.170 0.000 0.648 381 V HN 0.302 nan 8.190 nan 0.000 0.447 382 I N -1.472 118.967 120.570 -0.219 0.000 2.110 382 I HA -0.198 3.972 4.170 0.000 0.000 0.236 382 I C 2.247 178.109 176.117 -0.425 0.000 1.068 382 I CA 1.817 62.809 61.300 -0.513 0.000 1.333 382 I CB -0.312 36.946 38.000 -1.238 0.000 1.054 382 I HN 0.364 nan 8.210 nan 0.000 0.402 383 W N 0.030 121.134 121.300 -0.326 0.000 3.107 383 W HA 0.305 4.966 4.660 0.000 0.000 0.293 383 W C 1.660 177.636 176.519 -0.906 0.000 1.239 383 W CA 0.878 57.816 57.345 -0.678 0.000 1.653 383 W CB -0.248 28.638 29.460 -0.956 0.000 1.068 383 W HN 0.455 nan 8.180 nan 0.000 0.615 384 G N 1.277 109.625 108.800 -0.755 0.000 2.241 384 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 384 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 384 G C 0.492 175.206 174.900 -0.311 0.000 0.998 384 G CA 0.818 45.459 45.100 -0.765 0.000 0.621 384 G HN 0.329 nan 8.290 nan 0.000 0.519 385 K N -0.526 119.728 120.400 -0.242 0.000 2.312 385 K HA 0.787 5.108 4.320 0.000 0.000 0.236 385 K C -0.929 175.495 176.600 -0.292 0.000 1.079 385 K CA -0.323 55.865 56.287 -0.166 0.000 0.900 385 K CB 1.775 34.282 32.500 0.012 0.000 1.297 385 K HN 0.122 nan 8.250 nan 0.000 0.498 386 T N 1.502 115.943 114.554 -0.189 0.000 2.856 386 T HA 0.488 4.838 4.350 0.000 0.000 0.283 386 T C -2.601 172.012 174.700 -0.146 0.000 1.008 386 T CA -2.093 59.878 62.100 -0.215 0.000 0.997 386 T CB 1.447 70.246 68.868 -0.115 0.000 0.992 386 T HN 0.538 nan 8.240 nan 0.000 0.454 387 P HA 0.366 nan 4.420 nan 0.000 0.278 387 P C -1.268 175.879 177.300 -0.255 0.000 1.266 387 P CA -0.717 62.188 63.100 -0.326 0.000 0.807 387 P CB 0.815 32.166 31.700 -0.582 0.000 1.094 388 K N 0.994 121.215 120.400 -0.298 0.000 2.235 388 K HA 0.409 4.729 4.320 0.000 0.000 0.266 388 K C -1.074 175.378 176.600 -0.247 0.000 0.980 388 K CA -0.543 55.640 56.287 -0.172 0.000 0.849 388 K CB 0.316 32.728 32.500 -0.147 0.000 1.098 388 K HN 0.220 nan 8.250 nan 0.000 0.445 389 F N 2.661 122.561 119.950 -0.083 0.000 2.385 389 F HA 0.285 4.812 4.527 0.000 0.000 0.336 389 F C 0.592 176.292 175.800 -0.167 0.000 1.100 389 F CA -0.411 57.519 58.000 -0.117 0.000 1.116 389 F CB 1.410 40.343 39.000 -0.111 0.000 1.166 389 F HN 0.350 nan 8.300 nan 0.000 0.511 390 K N 4.601 125.019 120.400 0.030 0.000 2.357 390 K HA 0.400 4.720 4.320 0.000 0.000 0.251 390 K C -1.188 175.386 176.600 -0.044 0.000 1.069 390 K CA -0.210 56.056 56.287 -0.034 0.000 0.994 390 K CB 0.177 32.679 32.500 0.004 0.000 1.411 390 K HN 0.587 nan 8.250 nan 0.000 0.450 391 L N 5.790 126.899 121.223 -0.189 0.000 2.319 391 L HA 0.291 4.632 4.340 0.000 0.000 0.280 391 L C -1.736 175.094 176.870 -0.067 0.000 1.099 391 L CA -1.911 52.782 54.840 -0.244 0.000 0.828 391 L CB 0.945 42.615 42.059 -0.648 0.000 1.150 391 L HN 0.463 nan 8.230 nan 0.000 0.442 392 P HA 0.251 nan 4.420 nan 0.000 0.225 392 P C -0.553 176.812 177.300 0.108 0.000 1.813 392 P CA 0.317 63.470 63.100 0.089 0.000 1.013 392 P CB 0.414 32.208 31.700 0.156 0.000 1.961 393 I N -0.948 119.683 120.570 0.101 0.000 2.842 393 I HA 0.179 4.349 4.170 0.000 0.000 0.296 393 I C -1.256 174.918 176.117 0.094 0.000 1.538 393 I CA -0.915 60.457 61.300 0.120 0.000 0.994 393 I CB 2.711 40.797 38.000 0.144 0.000 1.372 393 I HN -0.086 nan 8.210 nan 0.000 0.478 394 Q N 5.570 125.408 119.800 0.063 0.000 2.314 394 Q HA 0.105 4.445 4.340 0.000 0.000 0.258 394 Q C 0.644 176.538 176.000 -0.176 0.000 0.954 394 Q CA 0.028 55.820 55.803 -0.018 0.000 0.890 394 Q CB 1.501 30.247 28.738 0.015 0.000 1.210 394 Q HN 0.694 nan 8.270 nan 0.000 0.410 395 K N 3.545 123.681 120.400 -0.441 0.000 2.032 395 K HA -0.219 4.101 4.320 0.000 0.000 0.209 395 K C 1.051 177.364 176.600 -0.479 0.000 1.048 395 K CA 1.681 57.357 56.287 -1.018 0.000 0.927 395 K CB 0.216 32.197 32.500 -0.864 0.000 0.712 395 K HN 0.600 nan 8.250 nan 0.000 0.441 396 E N 0.453 120.505 120.200 -0.247 0.000 2.038 396 E HA -0.156 4.194 4.350 0.000 0.000 0.195 396 E C 2.171 178.697 176.600 -0.122 0.000 1.000 396 E CA 1.797 58.099 56.400 -0.162 0.000 0.803 396 E CB -0.893 28.741 29.700 -0.109 0.000 0.750 396 E HN 0.399 nan 8.360 nan 0.000 0.448 397 T N 1.629 116.177 114.554 -0.011 0.000 2.635 397 T HA -0.197 4.153 4.350 0.000 0.000 0.267 397 T C 1.390 176.237 174.700 0.245 0.000 1.040 397 T CA 1.522 63.728 62.100 0.177 0.000 1.156 397 T CB -0.483 68.539 68.868 0.258 0.000 0.863 397 T HN 0.429 nan 8.240 nan 0.000 0.430 398 W N 2.101 123.380 121.300 -0.035 0.000 2.363 398 W HA -0.093 4.567 4.660 0.000 0.000 0.296 398 W C 1.691 178.236 176.519 0.042 0.000 1.212 398 W CA 1.197 58.534 57.345 -0.014 0.000 1.260 398 W CB -0.159 29.206 29.460 -0.158 0.000 1.131 398 W HN 0.421 nan 8.180 nan 0.000 0.530 399 E N -0.437 119.738 120.200 -0.041 0.000 2.285 399 E HA -0.114 4.236 4.350 0.000 0.000 0.194 399 E C 1.959 178.351 176.600 -0.347 0.000 0.997 399 E CA 1.545 57.877 56.400 -0.115 0.000 0.845 399 E CB -0.135 29.488 29.700 -0.129 0.000 0.782 399 E HN 0.192 nan 8.360 nan 0.000 0.491 400 T N -0.346 113.962 114.554 -0.410 0.000 2.951 400 T HA -0.096 4.254 4.350 0.000 0.000 0.268 400 T C 1.067 175.288 174.700 -0.799 0.000 1.073 400 T CA 0.717 62.379 62.100 -0.729 0.000 1.134 400 T CB 0.057 68.192 68.868 -1.221 0.000 0.884 400 T HN 0.325 nan 8.240 nan 0.000 0.479 401 W N -0.250 120.838 121.300 -0.353 0.000 3.231 401 W HA 0.269 4.929 4.660 0.000 0.000 0.234 401 W C 1.912 178.067 176.519 -0.607 0.000 1.099 401 W CA -0.983 56.110 57.345 -0.421 0.000 1.467 401 W CB -0.619 28.715 29.460 -0.209 0.000 0.800 401 W HN 0.328 nan 8.180 nan 0.000 0.739 402 W N 2.481 123.401 121.300 -0.635 0.000 2.321 402 W HA -0.249 4.411 4.660 0.000 0.000 0.285 402 W C 1.350 177.606 176.519 -0.439 0.000 1.213 402 W CA 2.351 59.201 57.345 -0.824 0.000 1.205 402 W CB -1.966 26.400 29.460 -1.823 0.000 1.134 402 W HN -0.161 nan 8.180 nan 0.000 0.549 403 T N -0.999 112.779 114.554 -1.294 0.000 2.915 403 T HA -0.178 4.172 4.350 0.000 0.000 0.269 403 T C 1.510 175.996 174.700 -0.356 0.000 1.071 403 T CA 1.457 62.933 62.100 -1.040 0.000 1.132 403 T CB -0.352 67.852 68.868 -1.107 0.000 0.878 403 T HN 0.051 nan 8.240 nan 0.000 0.479 404 E N 1.470 121.401 120.200 -0.448 0.000 2.031 404 E HA -0.072 4.278 4.350 0.000 0.000 0.193 404 E C 1.317 177.774 176.600 -0.239 0.000 0.994 404 E CA 1.271 57.421 56.400 -0.417 0.000 0.800 404 E CB -0.368 28.857 29.700 -0.792 0.000 0.752 404 E HN 0.720 nan 8.360 nan 0.000 0.447 405 Y N -1.338 119.014 120.300 0.086 0.000 2.470 405 Y HA 0.125 4.675 4.550 0.000 0.000 0.284 405 Y C 0.909 176.937 175.900 0.212 0.000 1.188 405 Y CA -0.838 57.329 58.100 0.111 0.000 1.269 405 Y CB -0.462 38.039 38.460 0.067 0.000 1.094 405 Y HN 0.075 nan 8.280 nan 0.000 0.518 406 W N 1.338 122.721 121.300 0.139 0.000 2.253 406 W HA 0.265 4.926 4.660 0.000 0.000 0.348 406 W C 0.197 176.778 176.519 0.104 0.000 1.229 406 W CA -0.134 57.323 57.345 0.188 0.000 1.335 406 W CB 1.419 31.069 29.460 0.318 0.000 1.165 406 W HN -0.047 nan 8.180 nan 0.000 0.631 407 Q N 1.600 121.188 119.800 -0.353 0.000 1.842 407 Q HA 0.187 4.528 4.340 0.000 0.000 0.180 407 Q C -0.437 175.275 176.000 -0.481 0.000 0.751 407 Q CA -0.041 55.580 55.803 -0.303 0.000 0.861 407 Q CB 0.706 29.311 28.738 -0.222 0.000 1.223 407 Q HN 0.429 nan 8.270 nan 0.000 0.401 408 A N 0.241 122.539 122.820 -0.871 0.000 2.311 408 A HA 0.592 4.913 4.320 0.000 0.000 0.334 408 A C 1.006 178.337 177.584 -0.422 0.000 1.139 408 A CA 0.183 51.687 52.037 -0.889 0.000 0.830 408 A CB 0.763 18.709 19.000 -1.755 0.000 1.234 408 A HN 0.120 nan 8.150 nan 0.000 0.483 409 T N -1.813 112.448 114.554 -0.489 0.000 3.107 409 T HA 0.150 4.501 4.350 0.000 0.000 0.249 409 T C 0.358 175.119 174.700 0.102 0.000 1.096 409 T CA -0.050 61.983 62.100 -0.111 0.000 1.012 409 T CB -0.418 68.412 68.868 -0.064 0.000 0.977 409 T HN 0.640 nan 8.240 nan 0.000 0.527 410 W N 0.471 122.028 121.300 0.427 0.000 2.758 410 W HA 0.769 5.430 4.660 0.000 0.000 0.355 410 W C -0.948 175.985 176.519 0.690 0.000 1.223 410 W CA -1.834 55.793 57.345 0.471 0.000 1.182 410 W CB 0.683 30.412 29.460 0.449 0.000 1.464 410 W HN -0.107 nan 8.180 nan 0.000 0.630 411 I N 2.397 123.523 120.570 0.926 0.000 2.571 411 I HA 0.173 4.344 4.170 0.000 0.000 0.286 411 I C -2.356 174.025 176.117 0.438 0.000 1.134 411 I CA -2.133 59.599 61.300 0.719 0.000 1.052 411 I CB 2.280 40.504 38.000 0.372 0.000 1.237 411 I HN -0.078 nan 8.210 nan 0.000 0.435 412 P HA 0.180 nan 4.420 nan 0.000 0.274 412 P C -0.802 176.498 177.300 -0.000 0.000 1.231 412 P CA -0.278 63.000 63.100 0.296 0.000 0.790 412 P CB 0.788 32.809 31.700 0.536 0.000 0.951 413 E N 1.501 121.676 120.200 -0.042 0.000 2.373 413 E HA 0.202 4.552 4.350 0.000 0.000 0.267 413 E C -0.506 176.049 176.600 -0.076 0.000 1.032 413 E CA 0.213 56.485 56.400 -0.214 0.000 0.889 413 E CB 0.330 29.953 29.700 -0.128 0.000 0.984 413 E HN 0.496 nan 8.360 nan 0.000 0.425 414 W N 0.645 121.831 121.300 -0.190 0.000 3.127 414 W HA 0.442 5.103 4.660 0.001 0.000 0.330 414 W C -0.964 175.230 176.519 -0.542 0.000 1.187 414 W CA -1.112 56.023 57.345 -0.351 0.000 1.198 414 W CB 0.298 29.445 29.460 -0.522 0.000 1.408 414 W HN 0.422 nan 8.180 nan 0.000 0.529 415 E N 1.222 121.268 120.200 -0.256 0.000 2.256 415 E HA 0.670 5.020 4.350 0.000 0.000 0.267 415 E C -1.557 174.696 176.600 -0.578 0.000 0.892 415 E CA -1.095 55.060 56.400 -0.407 0.000 0.775 415 E CB 2.095 31.704 29.700 -0.151 0.000 1.207 415 E HN 0.285 nan 8.360 nan 0.000 0.420 416 F N 1.530 121.465 119.950 -0.024 0.000 2.371 416 F HA 0.301 4.828 4.527 0.000 0.000 0.363 416 F C 0.353 176.135 175.800 -0.030 0.000 1.122 416 F CA -0.869 57.080 58.000 -0.085 0.000 1.129 416 F CB 1.204 40.155 39.000 -0.083 0.000 1.173 416 F HN 0.248 nan 8.300 nan 0.000 0.489 417 V N 3.529 123.487 119.914 0.074 0.000 3.295 417 V HA 0.395 4.515 4.120 0.000 0.000 0.308 417 V C -0.519 175.624 176.094 0.083 0.000 1.068 417 V CA -0.726 61.615 62.300 0.068 0.000 1.062 417 V CB 1.875 33.727 31.823 0.049 0.000 1.162 417 V HN 0.809 nan 8.190 nan 0.000 0.456 418 N N 1.038 119.778 118.700 0.067 0.000 2.443 418 N HA 0.424 5.164 4.740 0.000 0.000 0.269 418 N C -1.049 174.488 175.510 0.045 0.000 0.985 418 N CA -0.360 52.724 53.050 0.056 0.000 0.921 418 N CB 1.660 40.176 38.487 0.048 0.000 1.195 418 N HN 0.622 nan 8.380 nan 0.000 0.492 419 T N 3.396 117.975 114.554 0.040 0.000 2.851 419 T HA 0.219 4.569 4.350 0.000 0.000 0.298 419 T C -2.153 172.548 174.700 0.001 0.000 0.977 419 T CA -0.819 61.298 62.100 0.029 0.000 1.126 419 T CB 0.359 69.245 68.868 0.029 0.000 0.916 419 T HN 0.332 nan 8.240 nan 0.000 0.529 420 P HA 0.163 nan 4.420 nan 0.000 0.265 420 P C -2.078 175.159 177.300 -0.105 0.000 1.222 420 P CA -1.441 61.636 63.100 -0.039 0.000 0.767 420 P CB 0.472 32.163 31.700 -0.016 0.000 0.801 421 P HA -0.104 nan 4.420 nan 0.000 0.236 421 P C 1.153 178.276 177.300 -0.294 0.000 1.172 421 P CA 0.314 63.316 63.100 -0.164 0.000 0.759 421 P CB 0.206 31.833 31.700 -0.120 0.000 0.843 422 L N 0.132 121.140 121.223 -0.358 0.000 2.071 422 L HA -0.007 4.333 4.340 0.000 0.000 0.201 422 L C 2.433 178.604 176.870 -1.165 0.000 1.076 422 L CA 1.309 55.739 54.840 -0.683 0.000 0.755 422 L CB -1.354 40.449 42.059 -0.428 0.000 0.915 422 L HN -0.204 nan 8.230 nan 0.000 0.445 423 V N 0.388 119.846 119.914 -0.760 0.000 3.330 423 V HA -0.216 3.905 4.120 0.000 0.000 0.273 423 V C 2.363 178.207 176.094 -0.416 0.000 1.179 423 V CA 1.301 63.216 62.300 -0.641 0.000 1.174 423 V CB -0.833 30.948 31.823 -0.070 0.000 0.794 423 V HN 0.491 nan 8.190 nan 0.000 0.527 424 K N -0.594 119.546 120.400 -0.433 0.000 2.137 424 K HA -0.035 4.285 4.320 0.000 0.000 0.202 424 K C 1.851 178.278 176.600 -0.289 0.000 1.052 424 K CA 1.004 57.143 56.287 -0.245 0.000 0.961 424 K CB -0.031 32.348 32.500 -0.202 0.000 0.741 424 K HN 0.468 nan 8.250 nan 0.000 0.452 425 L N 0.263 121.168 121.223 -0.531 0.000 2.141 425 L HA -0.076 4.264 4.340 0.000 0.000 0.209 425 L C 2.133 178.895 176.870 -0.180 0.000 1.094 425 L CA 1.504 56.109 54.840 -0.391 0.000 0.763 425 L CB -0.959 40.755 42.059 -0.575 0.000 0.908 425 L HN 0.291 nan 8.230 nan 0.000 0.437 426 W N -1.749 119.265 121.300 -0.477 0.000 2.354 426 W HA -0.258 4.403 4.660 0.001 0.000 0.315 426 W C 2.124 178.333 176.519 -0.516 0.000 1.206 426 W CA 0.211 57.042 57.345 -0.857 0.000 1.290 426 W CB -0.440 27.716 29.460 -2.173 0.000 1.152 426 W HN 0.063 nan 8.180 nan 0.000 0.489 427 Y N 0.534 120.830 120.300 -0.007 0.000 2.511 427 Y HA 0.081 4.631 4.550 0.000 0.000 0.279 427 Y C 1.684 177.632 175.900 0.079 0.000 1.157 427 Y CA 0.073 58.240 58.100 0.113 0.000 1.300 427 Y CB -0.846 37.694 38.460 0.133 0.000 1.052 427 Y HN -0.099 nan 8.280 nan 0.000 0.529 428 Q N 0.521 120.410 119.800 0.149 0.000 2.624 428 Q HA 0.014 4.354 4.340 0.000 0.000 0.256 428 Q C -0.326 175.736 176.000 0.103 0.000 1.119 428 Q CA 0.541 56.394 55.803 0.084 0.000 0.995 428 Q CB 0.574 29.321 28.738 0.015 0.000 1.318 428 Q HN 0.295 nan 8.270 nan 0.000 0.534 429 L N 0.487 121.750 121.223 0.066 0.000 2.303 429 L HA 0.379 4.720 4.340 0.000 0.000 0.266 429 L C -0.990 175.904 176.870 0.041 0.000 1.011 429 L CA -0.551 54.328 54.840 0.065 0.000 0.818 429 L CB 1.965 44.059 42.059 0.059 0.000 1.326 429 L HN 0.618 nan 8.230 nan 0.000 0.435 430 E N 1.199 121.423 120.200 0.041 0.000 2.248 430 E HA 0.402 4.752 4.350 0.000 0.000 0.267 430 E C -1.240 175.370 176.600 0.016 0.000 0.877 430 E CA -0.764 55.650 56.400 0.023 0.000 0.759 430 E CB 2.062 31.778 29.700 0.028 0.000 1.182 430 E HN 0.201 nan 8.360 nan 0.000 0.418 431 K N 0.000 120.402 120.400 0.003 0.000 2.780 431 K HA 0.000 4.320 4.320 0.000 0.000 0.191 431 K CA 0.000 56.287 56.287 0.001 0.000 0.838 431 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 431 K HN 0.000 nan 8.250 nan 0.000 0.543