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 1m9q_1_B DATA FIRST_RESID 67 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFX XXXXXXXXXX DATA SEQUENCE XXXPEQLLSQ ARDFINQYYS SIKRSGSQAH EQRLQEVEAE VAATGTYQLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCRSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRCP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEPPELFLLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFPAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINVAV LHSYQLAKVT DATA SEQUENCE IVDHHAATAS FMKHLENEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YFLSPAFRYQ PDPW 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 67 K HA 0.000 nan 4.320 nan 0.000 0.191 67 K C 0.000 176.454 176.600 -0.243 0.000 0.988 67 K CA 0.000 56.092 56.287 -0.325 0.000 0.838 67 K CB 0.000 32.407 32.500 -0.156 0.000 1.064 68 F N 1.995 121.949 119.950 0.008 0.000 2.538 68 F HA 0.350 4.872 4.527 -0.009 0.000 0.371 68 F C -1.566 174.315 175.800 0.134 0.000 1.087 68 F CA -1.423 56.608 58.000 0.052 0.000 1.250 68 F CB 0.828 39.860 39.000 0.052 0.000 1.110 68 F HN 0.309 nan 8.300 nan 0.000 0.570 69 P HA 0.057 nan 4.420 nan 0.000 0.267 69 P C -0.592 176.839 177.300 0.219 0.000 1.205 69 P CA -0.266 62.956 63.100 0.204 0.000 0.765 69 P CB 0.544 32.330 31.700 0.142 0.000 0.828 70 R N 2.970 123.562 120.500 0.154 0.000 2.265 70 R HA 0.375 4.709 4.340 -0.010 0.000 0.314 70 R C -1.121 175.127 176.300 -0.087 0.000 1.053 70 R CA -0.430 55.634 56.100 -0.060 0.000 0.931 70 R CB 0.383 30.679 30.300 -0.006 0.000 1.024 70 R HN 0.230 nan 8.270 nan 0.000 0.457 71 V N 5.322 125.131 119.914 -0.176 0.000 2.409 71 V HA 0.339 4.453 4.120 -0.010 0.000 0.291 71 V C -0.257 175.752 176.094 -0.142 0.000 1.020 71 V CA -0.690 61.560 62.300 -0.082 0.000 0.848 71 V CB 1.481 33.289 31.823 -0.025 0.000 0.990 71 V HN 0.713 nan 8.190 nan 0.000 0.430 72 K N 3.962 124.296 120.400 -0.110 0.000 2.259 72 K HA 0.434 4.748 4.320 -0.010 0.000 0.252 72 K C -0.607 175.884 176.600 -0.181 0.000 0.936 72 K CA -0.712 55.425 56.287 -0.250 0.000 0.810 72 K CB 1.547 33.747 32.500 -0.500 0.000 1.143 72 K HN 0.712 nan 8.250 nan 0.000 0.427 73 N N 3.835 122.418 118.700 -0.196 0.000 2.425 73 N HA 0.102 4.836 4.740 -0.010 0.000 0.268 73 N C -0.344 175.099 175.510 -0.111 0.000 0.991 73 N CA -0.341 52.700 53.050 -0.016 0.000 0.931 73 N CB 0.546 39.048 38.487 0.025 0.000 1.130 73 N HN 0.682 nan 8.380 nan 0.000 0.493 74 W N 2.126 123.505 121.300 0.132 0.000 3.047 74 W HA 0.145 4.799 4.660 -0.010 0.000 0.250 74 W C 2.048 178.622 176.519 0.091 0.000 1.314 74 W CA -0.176 57.241 57.345 0.120 0.000 1.540 74 W CB 0.359 29.911 29.460 0.154 0.000 1.127 74 W HN 0.674 nan 8.180 nan 0.000 0.679 75 E N -0.091 120.245 120.200 0.227 0.000 2.102 75 E HA -0.110 4.234 4.350 -0.010 0.000 0.190 75 E C 1.659 178.279 176.600 0.034 0.000 0.971 75 E CA 1.215 57.651 56.400 0.060 0.000 0.821 75 E CB 0.084 29.767 29.700 -0.028 0.000 0.777 75 E HN 0.098 nan 8.360 nan 0.000 0.460 76 V N -0.724 119.205 119.914 0.026 0.000 3.085 76 V HA 0.232 4.346 4.120 -0.010 0.000 0.245 76 V C 1.532 177.600 176.094 -0.045 0.000 1.114 76 V CA 0.864 63.160 62.300 -0.007 0.000 1.108 76 V CB 0.702 32.523 31.823 -0.004 0.000 0.798 76 V HN 0.560 nan 8.190 nan 0.000 0.471 77 G N 1.291 110.033 108.800 -0.096 0.000 2.175 77 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.244 77 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.244 77 G C 0.407 175.197 174.900 -0.183 0.000 0.982 77 G CA 0.314 45.307 45.100 -0.179 0.000 0.641 77 G HN 0.796 nan 8.290 nan 0.000 0.527 78 S N 0.370 115.988 115.700 -0.136 0.000 2.576 78 S HA 0.723 5.187 4.470 -0.010 0.000 0.276 78 S C 0.234 174.731 174.600 -0.171 0.000 1.339 78 S CA -0.345 57.781 58.200 -0.123 0.000 1.039 78 S CB 1.775 64.928 63.200 -0.078 0.000 0.902 78 S HN 0.517 nan 8.310 nan 0.000 0.516 79 I N 2.110 122.577 120.570 -0.171 0.000 2.608 79 I HA 0.557 4.721 4.170 -0.010 0.000 0.295 79 I C 0.226 176.186 176.117 -0.261 0.000 1.049 79 I CA -0.304 60.848 61.300 -0.247 0.000 1.063 79 I CB 1.789 39.621 38.000 -0.279 0.000 1.248 79 I HN 1.041 nan 8.210 nan 0.000 0.424 80 T N 1.604 115.951 114.554 -0.346 0.000 2.864 80 T HA 0.691 5.035 4.350 -0.010 0.000 0.299 80 T C -1.343 173.074 174.700 -0.472 0.000 1.166 80 T CA -0.726 61.203 62.100 -0.286 0.000 1.007 80 T CB 1.932 70.724 68.868 -0.127 0.000 1.219 80 T HN 0.281 nan 8.240 nan 0.000 0.506 81 Y N 0.332 120.614 120.300 -0.031 0.000 2.331 81 Y HA 0.430 4.973 4.550 -0.011 0.000 0.334 81 Y C 0.059 175.925 175.900 -0.058 0.000 0.960 81 Y CA -0.983 57.108 58.100 -0.015 0.000 1.130 81 Y CB 1.621 40.070 38.460 -0.019 0.000 1.164 81 Y HN 0.709 nan 8.280 nan 0.000 0.458 82 D N 2.476 122.947 120.400 0.118 0.000 2.352 82 D HA 0.033 4.667 4.640 -0.010 0.000 0.245 82 D C 0.829 177.136 176.300 0.011 0.000 1.224 82 D CA 0.237 54.272 54.000 0.059 0.000 0.879 82 D CB 1.157 42.019 40.800 0.103 0.000 1.057 82 D HN 0.804 nan 8.370 nan 0.000 0.491 83 T N 1.125 115.587 114.554 -0.154 0.000 3.044 83 T HA -0.055 4.289 4.350 -0.010 0.000 0.250 83 T C 1.805 176.437 174.700 -0.114 0.000 1.081 83 T CA -0.221 61.686 62.100 -0.322 0.000 1.040 83 T CB 0.130 68.593 68.868 -0.675 0.000 0.962 83 T HN 0.254 nan 8.240 nan 0.000 0.506 84 L N 2.973 124.141 121.223 -0.092 0.000 2.156 84 L HA 0.082 4.416 4.340 -0.010 0.000 0.208 84 L C 2.575 179.306 176.870 -0.232 0.000 1.095 84 L CA 1.810 56.608 54.840 -0.070 0.000 0.770 84 L CB -0.855 41.235 42.059 0.051 0.000 0.914 84 L HN 0.461 nan 8.230 nan 0.000 0.439 85 S N -0.561 114.817 115.700 -0.538 0.000 2.440 85 S HA -0.182 4.282 4.470 -0.010 0.000 0.238 85 S C 2.068 176.455 174.600 -0.354 0.000 1.010 85 S CA 0.861 58.491 58.200 -0.950 0.000 0.972 85 S CB -0.994 61.689 63.200 -0.861 0.000 0.774 85 S HN 0.494 nan 8.310 nan 0.000 0.501 86 A N 1.171 123.916 122.820 -0.125 0.000 2.121 86 A HA -0.009 4.305 4.320 -0.010 0.000 0.218 86 A C 2.073 179.651 177.584 -0.009 0.000 1.154 86 A CA 1.011 53.037 52.037 -0.018 0.000 0.679 86 A CB -0.498 18.553 19.000 0.085 0.000 0.795 86 A HN 0.682 nan 8.150 nan 0.000 0.458 87 Q N -0.271 119.516 119.800 -0.022 0.000 2.280 87 Q HA 0.348 4.682 4.340 -0.010 0.000 0.202 87 Q C 0.365 176.403 176.000 0.064 0.000 0.903 87 Q CA -0.023 55.797 55.803 0.028 0.000 0.948 87 Q CB 0.114 28.873 28.738 0.036 0.000 1.058 87 Q HN 0.574 nan 8.270 nan 0.000 0.493 88 A N 1.087 123.937 122.820 0.049 0.000 2.496 88 A HA -0.036 4.278 4.320 -0.010 0.000 0.278 88 A C 0.763 178.446 177.584 0.164 0.000 1.137 88 A CA 0.000 52.130 52.037 0.153 0.000 0.805 88 A CB 0.218 19.304 19.000 0.142 0.000 1.077 88 A HN 0.366 nan 8.150 nan 0.000 0.513 89 Q N 0.983 120.913 119.800 0.217 0.000 2.167 89 Q HA -0.119 4.215 4.340 -0.010 0.000 0.202 89 Q C 1.175 177.281 176.000 0.177 0.000 0.970 89 Q CA 1.339 57.262 55.803 0.199 0.000 0.855 89 Q CB 0.115 28.990 28.738 0.227 0.000 0.911 89 Q HN 0.895 nan 8.270 nan 0.000 0.438 90 Q N -0.144 119.794 119.800 0.231 0.000 2.378 90 Q HA 0.197 4.531 4.340 -0.010 0.000 0.276 90 Q C -1.380 174.639 176.000 0.032 0.000 1.083 90 Q CA -0.831 54.979 55.803 0.012 0.000 0.856 90 Q CB 1.648 30.140 28.738 -0.409 0.000 1.383 90 Q HN -0.052 nan 8.270 nan 0.000 0.458 91 D N 0.146 120.523 120.400 -0.038 0.000 2.181 91 D HA 0.466 5.100 4.640 -0.010 0.000 0.248 91 D C -0.366 175.932 176.300 -0.003 0.000 1.020 91 D CA -0.130 53.874 54.000 0.006 0.000 0.891 91 D CB 1.690 42.491 40.800 0.001 0.000 1.187 91 D HN 0.670 nan 8.370 nan 0.000 0.443 92 G N 0.412 109.240 108.800 0.048 0.000 2.532 92 G HA2 0.399 4.353 3.960 -0.010 0.000 0.291 92 G HA3 0.399 4.353 3.960 -0.010 0.000 0.291 92 G C -1.374 173.552 174.900 0.044 0.000 1.349 92 G CA -0.703 44.432 45.100 0.058 0.000 1.038 92 G HN 0.367 nan 8.290 nan 0.000 0.518 93 P HA 0.144 nan 4.420 nan 0.000 0.240 93 P C 0.245 177.572 177.300 0.044 0.000 1.190 93 P CA -0.021 63.107 63.100 0.047 0.000 0.781 93 P CB 0.147 31.882 31.700 0.058 0.000 0.931 94 C N 1.108 120.439 119.300 0.051 0.000 2.534 94 C HA 0.570 5.024 4.460 -0.010 0.000 0.385 94 C C 1.043 176.055 174.990 0.037 0.000 1.264 94 C CA 0.094 59.139 59.018 0.045 0.000 2.342 94 C CB 0.747 28.520 27.740 0.054 0.000 2.564 94 C HN 0.407 nan 8.230 nan 0.000 0.603 95 T N -0.998 113.573 114.554 0.030 0.000 2.864 95 T HA 0.426 4.771 4.350 -0.010 0.000 0.299 95 T C -2.491 172.221 174.700 0.020 0.000 1.166 95 T CA -1.171 60.943 62.100 0.023 0.000 1.007 95 T CB 1.408 70.287 68.868 0.018 0.000 1.219 95 T HN 0.254 nan 8.240 nan 0.000 0.506 96 P HA 0.060 nan 4.420 nan 0.000 0.222 96 P C 1.877 179.184 177.300 0.011 0.000 1.147 96 P CA 1.235 64.343 63.100 0.013 0.000 0.790 96 P CB -0.064 31.642 31.700 0.010 0.000 0.780 97 R N 0.469 120.976 120.500 0.011 0.000 2.073 97 R HA 0.010 4.344 4.340 -0.010 0.000 0.229 97 R C 1.439 177.745 176.300 0.009 0.000 1.120 97 R CA 1.348 57.453 56.100 0.009 0.000 0.967 97 R CB -0.936 29.369 30.300 0.009 0.000 0.862 97 R HN 0.276 nan 8.270 nan 0.000 0.436 98 R N -1.418 119.090 120.500 0.013 0.000 2.629 98 R HA 0.354 4.688 4.340 -0.010 0.000 0.266 98 R C -1.621 174.690 176.300 0.019 0.000 1.051 98 R CA -0.456 55.652 56.100 0.013 0.000 0.895 98 R CB 0.032 30.340 30.300 0.013 0.000 1.246 98 R HN 0.231 nan 8.270 nan 0.000 0.459 99 C N 3.532 122.843 119.300 0.018 0.000 2.330 99 C HA 0.604 5.058 4.460 -0.010 0.000 0.344 99 C C 0.654 175.663 174.990 0.032 0.000 1.273 99 C CA -0.682 58.352 59.018 0.026 0.000 1.879 99 C CB -0.670 27.082 27.740 0.019 0.000 2.376 99 C HN 0.758 nan 8.230 nan 0.000 0.534 100 L N 5.842 127.091 121.223 0.044 0.000 3.141 100 L HA 0.292 4.626 4.340 -0.010 0.000 0.267 100 L C 1.973 178.884 176.870 0.069 0.000 1.281 100 L CA 0.174 55.045 54.840 0.051 0.000 1.037 100 L CB -0.073 42.016 42.059 0.050 0.000 1.407 100 L HN 1.034 nan 8.230 nan 0.000 0.566 101 G N 0.429 109.272 108.800 0.073 0.000 2.462 101 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.220 101 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.220 101 G C 1.600 176.579 174.900 0.131 0.000 1.121 101 G CA 1.197 46.356 45.100 0.099 0.000 0.758 101 G HN 0.520 nan 8.290 nan 0.000 0.559 102 S N -0.556 115.212 115.700 0.113 0.000 2.562 102 S HA 0.281 4.745 4.470 -0.010 0.000 0.221 102 S C 0.719 175.397 174.600 0.130 0.000 0.975 102 S CA -0.390 57.890 58.200 0.132 0.000 0.918 102 S CB -0.067 63.185 63.200 0.086 0.000 0.772 102 S HN 0.001 nan 8.310 nan 0.000 0.531 103 L N 2.329 123.615 121.223 0.105 0.000 2.410 103 L HA 0.220 4.554 4.340 -0.010 0.000 0.273 103 L C 1.402 178.315 176.870 0.070 0.000 1.152 103 L CA 0.175 55.064 54.840 0.080 0.000 0.855 103 L CB 0.773 42.876 42.059 0.073 0.000 1.129 103 L HN -0.012 nan 8.230 nan 0.000 0.463 104 V N 3.411 123.314 119.914 -0.017 0.000 2.343 104 V HA -0.163 3.951 4.120 -0.010 0.000 0.247 104 V C 0.762 176.563 176.094 -0.489 0.000 1.051 104 V CA 1.549 63.708 62.300 -0.234 0.000 1.036 104 V CB -0.522 31.004 31.823 -0.495 0.000 0.654 104 V HN 0.485 nan 8.190 nan 0.000 0.451 121 E N 0.758 120.970 120.200 0.021 0.000 2.158 121 E HA -0.124 4.220 4.350 -0.010 0.000 0.191 121 E C 2.002 178.618 176.600 0.027 0.000 0.982 121 E CA 1.965 58.377 56.400 0.019 0.000 0.823 121 E CB -0.400 29.308 29.700 0.014 0.000 0.766 121 E HN 0.501 nan 8.360 nan 0.000 0.468 122 Q N -0.448 119.369 119.800 0.030 0.000 2.119 122 Q HA -0.010 4.324 4.340 -0.010 0.000 0.201 122 Q C 2.081 178.113 176.000 0.053 0.000 0.972 122 Q CA 1.492 57.317 55.803 0.037 0.000 0.847 122 Q CB -0.325 28.431 28.738 0.029 0.000 0.903 122 Q HN 0.524 nan 8.270 nan 0.000 0.433 123 L N -0.405 120.853 121.223 0.058 0.000 2.017 123 L HA -0.069 4.265 4.340 -0.010 0.000 0.208 123 L C 1.966 178.889 176.870 0.090 0.000 1.073 123 L CA 1.678 56.571 54.840 0.088 0.000 0.745 123 L CB -0.652 41.466 42.059 0.097 0.000 0.894 123 L HN 0.365 nan 8.230 nan 0.000 0.432 124 L N -0.546 120.707 121.223 0.049 0.000 2.046 124 L HA -0.214 4.120 4.340 -0.010 0.000 0.208 124 L C 2.720 179.607 176.870 0.029 0.000 1.077 124 L CA 1.554 56.402 54.840 0.013 0.000 0.747 124 L CB -0.694 41.364 42.059 -0.002 0.000 0.896 124 L HN 0.557 nan 8.230 nan 0.000 0.432 125 S N -0.886 114.841 115.700 0.045 0.000 2.382 125 S HA -0.252 4.212 4.470 -0.010 0.000 0.228 125 S C 1.832 176.486 174.600 0.089 0.000 1.027 125 S CA 1.038 59.272 58.200 0.056 0.000 0.991 125 S CB -0.382 62.848 63.200 0.050 0.000 0.823 125 S HN 0.486 nan 8.310 nan 0.000 0.469 126 Q N 1.091 120.955 119.800 0.107 0.000 2.123 126 Q HA 0.149 4.483 4.340 -0.010 0.000 0.199 126 Q C 2.625 178.748 176.000 0.205 0.000 0.966 126 Q CA 1.193 57.086 55.803 0.150 0.000 0.845 126 Q CB -0.487 28.337 28.738 0.142 0.000 0.907 126 Q HN 0.756 nan 8.270 nan 0.000 0.439 127 A N 1.380 124.304 122.820 0.173 0.000 1.873 127 A HA -0.190 4.124 4.320 -0.010 0.000 0.215 127 A C 2.013 179.695 177.584 0.163 0.000 1.186 127 A CA 1.245 53.384 52.037 0.171 0.000 0.616 127 A CB -0.362 18.552 19.000 -0.144 0.000 0.823 127 A HN 0.186 nan 8.150 nan 0.000 0.442 128 R N -0.608 119.945 120.500 0.088 0.000 2.073 128 R HA -0.167 4.167 4.340 -0.010 0.000 0.234 128 R C 2.064 178.452 176.300 0.148 0.000 1.134 128 R CA 1.689 57.843 56.100 0.090 0.000 0.952 128 R CB -0.503 29.826 30.300 0.047 0.000 0.850 128 R HN 0.729 nan 8.270 nan 0.000 0.433 129 D N 0.066 120.562 120.400 0.160 0.000 2.104 129 D HA -0.223 4.411 4.640 -0.010 0.000 0.194 129 D C 1.671 178.098 176.300 0.213 0.000 0.994 129 D CA 1.133 55.234 54.000 0.169 0.000 0.830 129 D CB -0.079 40.819 40.800 0.164 0.000 0.959 129 D HN 0.152 nan 8.370 nan 0.000 0.452 130 F N 0.791 120.841 119.950 0.167 0.000 2.102 130 F HA -0.103 4.418 4.527 -0.009 0.000 0.298 130 F C 1.955 177.912 175.800 0.261 0.000 1.105 130 F CA 1.080 59.213 58.000 0.223 0.000 1.239 130 F CB -0.269 38.868 39.000 0.229 0.000 0.991 130 F HN -0.008 nan 8.300 nan 0.000 0.474 131 I N 1.087 121.689 120.570 0.054 0.000 2.208 131 I HA -0.326 3.838 4.170 -0.010 0.000 0.245 131 I C 2.010 178.173 176.117 0.077 0.000 1.097 131 I CA 1.316 62.648 61.300 0.053 0.000 1.363 131 I CB -1.718 36.417 38.000 0.225 0.000 1.051 131 I HN 0.243 nan 8.210 nan 0.000 0.413 132 N N 0.897 119.672 118.700 0.125 0.000 2.120 132 N HA -0.192 4.542 4.740 -0.010 0.000 0.188 132 N C 1.847 177.316 175.510 -0.068 0.000 1.024 132 N CA 1.102 54.212 53.050 0.101 0.000 0.852 132 N CB -0.360 38.224 38.487 0.161 0.000 1.003 132 N HN 0.507 nan 8.380 nan 0.000 0.424 133 Q N -0.679 119.084 119.800 -0.062 0.000 2.084 133 Q HA -0.167 4.167 4.340 -0.010 0.000 0.202 133 Q C 1.781 177.565 176.000 -0.359 0.000 0.978 133 Q CA 1.241 57.007 55.803 -0.062 0.000 0.844 133 Q CB -0.251 28.578 28.738 0.152 0.000 0.898 133 Q HN 0.505 nan 8.270 nan 0.000 0.426 134 Y N -0.135 119.732 120.300 -0.721 0.000 2.114 134 Y HA -0.311 4.233 4.550 -0.010 0.000 0.284 134 Y C 1.749 177.113 175.900 -0.893 0.000 1.143 134 Y CA 1.677 59.070 58.100 -1.178 0.000 1.135 134 Y CB -0.255 37.592 38.460 -1.022 0.000 0.980 134 Y HN 0.070 nan 8.280 nan 0.000 0.499 135 Y N -0.430 119.484 120.300 -0.643 0.000 2.352 135 Y HA -0.209 4.336 4.550 -0.009 0.000 0.292 135 Y C 2.748 178.321 175.900 -0.546 0.000 1.136 135 Y CA 1.601 59.306 58.100 -0.659 0.000 1.227 135 Y CB -0.450 37.496 38.460 -0.857 0.000 0.991 135 Y HN 0.102 nan 8.280 nan 0.000 0.545 136 S N -0.739 114.746 115.700 -0.358 0.000 2.383 136 S HA -0.190 4.274 4.470 -0.010 0.000 0.227 136 S C 2.264 176.694 174.600 -0.285 0.000 1.026 136 S CA 1.289 59.348 58.200 -0.236 0.000 0.981 136 S CB -0.515 62.600 63.200 -0.141 0.000 0.818 136 S HN 0.640 nan 8.310 nan 0.000 0.472 137 S N 2.346 117.773 115.700 -0.454 0.000 2.423 137 S HA -0.049 4.415 4.470 -0.010 0.000 0.231 137 S C 1.587 175.936 174.600 -0.418 0.000 1.014 137 S CA 1.032 58.982 58.200 -0.417 0.000 0.965 137 S CB -0.776 62.051 63.200 -0.621 0.000 0.785 137 S HN 0.719 nan 8.310 nan 0.000 0.495 138 I N -3.142 117.088 120.570 -0.567 0.000 3.904 138 I HA 0.416 4.580 4.170 -0.010 0.000 0.333 138 I C -0.284 175.679 176.117 -0.256 0.000 1.361 138 I CA -0.548 60.495 61.300 -0.428 0.000 1.116 138 I CB -0.095 37.563 38.000 -0.569 0.000 1.028 138 I HN -0.138 nan 8.210 nan 0.000 0.398 139 K N 2.361 122.631 120.400 -0.217 0.000 3.096 139 K HA -0.168 4.146 4.320 -0.010 0.000 0.266 139 K C 0.045 176.596 176.600 -0.081 0.000 1.043 139 K CA 0.617 56.830 56.287 -0.125 0.000 0.758 139 K CB -1.915 30.530 32.500 -0.092 0.000 1.260 139 K HN 0.665 nan 8.250 nan 0.000 0.481 140 R N -0.633 119.823 120.500 -0.073 0.000 2.642 140 R HA 0.085 4.419 4.340 -0.010 0.000 0.435 140 R C 0.123 176.467 176.300 0.073 0.000 1.046 140 R CA -0.253 55.864 56.100 0.027 0.000 1.103 140 R CB 1.067 31.424 30.300 0.095 0.000 1.425 140 R HN 0.147 nan 8.270 nan 0.000 0.586 141 S N -0.186 115.520 115.700 0.010 0.000 2.549 141 S HA 0.271 4.735 4.470 -0.010 0.000 0.286 141 S C 1.365 176.078 174.600 0.188 0.000 1.314 141 S CA 1.511 59.754 58.200 0.072 0.000 1.062 141 S CB 0.680 63.895 63.200 0.024 0.000 0.865 141 S HN 0.702 nan 8.310 nan 0.000 0.498 142 G N 2.836 111.862 108.800 0.377 0.000 2.176 142 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.253 142 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.253 142 G C 0.244 175.159 174.900 0.024 0.000 0.979 142 G CA 0.402 45.558 45.100 0.093 0.000 0.641 142 G HN 1.593 nan 8.290 nan 0.000 0.530 143 S N -0.569 115.164 115.700 0.055 0.000 2.624 143 S HA 0.539 5.003 4.470 -0.010 0.000 0.263 143 S C 1.234 175.806 174.600 -0.047 0.000 1.287 143 S CA 0.729 58.934 58.200 0.009 0.000 0.990 143 S CB 1.692 64.917 63.200 0.041 0.000 0.950 143 S HN 0.457 nan 8.310 nan 0.000 0.561 144 Q N 1.115 120.893 119.800 -0.037 0.000 2.084 144 Q HA 0.010 4.344 4.340 -0.010 0.000 0.202 144 Q C 2.163 178.122 176.000 -0.069 0.000 0.978 144 Q CA 2.200 57.971 55.803 -0.052 0.000 0.844 144 Q CB -1.136 27.586 28.738 -0.026 0.000 0.898 144 Q HN 0.918 nan 8.270 nan 0.000 0.426 145 A N -0.412 122.383 122.820 -0.041 0.000 1.902 145 A HA -0.246 4.068 4.320 -0.010 0.000 0.217 145 A C 2.091 179.517 177.584 -0.265 0.000 1.181 145 A CA 1.770 53.787 52.037 -0.033 0.000 0.623 145 A CB -1.097 17.974 19.000 0.120 0.000 0.818 145 A HN 0.742 nan 8.150 nan 0.000 0.443 146 H N -0.969 117.692 119.070 -0.680 0.000 2.293 146 H HA -0.190 4.361 4.556 -0.009 0.000 0.300 146 H C 2.227 177.234 175.328 -0.535 0.000 1.082 146 H CA 1.705 57.044 56.048 -1.182 0.000 1.308 146 H CB 0.079 29.362 29.762 -0.797 0.000 1.375 146 H HN 0.522 nan 8.280 nan 0.000 0.495 147 E N 0.718 120.709 120.200 -0.348 0.000 2.077 147 E HA -0.192 4.152 4.350 -0.010 0.000 0.193 147 E C 2.374 178.870 176.600 -0.173 0.000 0.989 147 E CA 1.630 57.855 56.400 -0.293 0.000 0.800 147 E CB -0.115 29.457 29.700 -0.214 0.000 0.746 147 E HN 0.595 nan 8.360 nan 0.000 0.452 148 Q N -0.586 119.139 119.800 -0.125 0.000 2.124 148 Q HA -0.181 4.153 4.340 -0.010 0.000 0.202 148 Q C 2.259 178.235 176.000 -0.040 0.000 0.977 148 Q CA 1.503 57.267 55.803 -0.064 0.000 0.850 148 Q CB -0.138 28.581 28.738 -0.032 0.000 0.901 148 Q HN 0.041 nan 8.270 nan 0.000 0.429 149 R N 0.971 121.444 120.500 -0.045 0.000 2.075 149 R HA -0.069 4.265 4.340 -0.010 0.000 0.232 149 R C 1.928 178.233 176.300 0.009 0.000 1.126 149 R CA 1.196 57.315 56.100 0.032 0.000 0.963 149 R CB -0.506 29.877 30.300 0.139 0.000 0.858 149 R HN 0.219 nan 8.270 nan 0.000 0.435 150 L N 0.242 121.442 121.223 -0.039 0.000 2.012 150 L HA -0.229 4.105 4.340 -0.010 0.000 0.210 150 L C 2.553 179.384 176.870 -0.064 0.000 1.073 150 L CA 1.794 56.601 54.840 -0.055 0.000 0.748 150 L CB -0.489 41.503 42.059 -0.112 0.000 0.891 150 L HN 0.336 nan 8.230 nan 0.000 0.431 151 Q N -0.485 119.277 119.800 -0.064 0.000 2.084 151 Q HA -0.264 4.070 4.340 -0.010 0.000 0.202 151 Q C 2.116 178.097 176.000 -0.031 0.000 0.978 151 Q CA 1.626 57.400 55.803 -0.049 0.000 0.844 151 Q CB -0.133 28.577 28.738 -0.046 0.000 0.898 151 Q HN 0.495 nan 8.270 nan 0.000 0.426 152 E N 0.404 120.594 120.200 -0.016 0.000 2.058 152 E HA -0.192 4.152 4.350 -0.010 0.000 0.194 152 E C 1.981 178.580 176.600 -0.002 0.000 0.997 152 E CA 1.343 57.747 56.400 0.007 0.000 0.801 152 E CB 0.131 29.850 29.700 0.032 0.000 0.746 152 E HN 0.127 nan 8.360 nan 0.000 0.450 153 V N 1.335 121.224 119.914 -0.042 0.000 2.343 153 V HA -0.258 3.856 4.120 -0.010 0.000 0.247 153 V C 2.133 178.151 176.094 -0.127 0.000 1.051 153 V CA 2.244 64.457 62.300 -0.145 0.000 1.036 153 V CB -0.563 31.055 31.823 -0.342 0.000 0.654 153 V HN 0.312 nan 8.190 nan 0.000 0.451 154 E N 0.323 120.468 120.200 -0.093 0.000 2.077 154 E HA -0.210 4.134 4.350 -0.010 0.000 0.193 154 E C 2.325 178.910 176.600 -0.025 0.000 0.989 154 E CA 1.362 57.726 56.400 -0.060 0.000 0.800 154 E CB -0.359 29.312 29.700 -0.049 0.000 0.746 154 E HN 0.607 nan 8.360 nan 0.000 0.452 155 A N 1.265 124.077 122.820 -0.014 0.000 1.933 155 A HA -0.246 4.068 4.320 -0.010 0.000 0.218 155 A C 2.036 179.632 177.584 0.021 0.000 1.175 155 A CA 1.559 53.599 52.037 0.004 0.000 0.628 155 A CB -0.402 18.601 19.000 0.006 0.000 0.814 155 A HN 0.223 nan 8.150 nan 0.000 0.444 156 E N -0.383 119.837 120.200 0.034 0.000 2.106 156 E HA -0.113 4.231 4.350 -0.010 0.000 0.192 156 E C 1.783 178.429 176.600 0.077 0.000 0.984 156 E CA 1.247 57.688 56.400 0.069 0.000 0.806 156 E CB -0.049 29.720 29.700 0.115 0.000 0.750 156 E HN 0.346 nan 8.360 nan 0.000 0.458 157 V N 0.718 120.670 119.914 0.063 0.000 2.548 157 V HA -0.169 3.945 4.120 -0.010 0.000 0.249 157 V C 2.263 178.382 176.094 0.042 0.000 1.055 157 V CA 1.532 63.873 62.300 0.068 0.000 1.065 157 V CB -0.341 31.511 31.823 0.048 0.000 0.681 157 V HN 0.381 nan 8.190 nan 0.000 0.462 158 A N -0.098 122.738 122.820 0.027 0.000 1.969 158 A HA 0.019 4.333 4.320 -0.010 0.000 0.218 158 A C 2.307 179.905 177.584 0.023 0.000 1.169 158 A CA 1.832 53.880 52.037 0.020 0.000 0.635 158 A CB -0.456 18.551 19.000 0.011 0.000 0.810 158 A HN 0.539 nan 8.150 nan 0.000 0.445 159 A N -1.064 121.773 122.820 0.028 0.000 2.030 159 A HA 0.145 4.459 4.320 -0.010 0.000 0.215 159 A C 2.084 179.687 177.584 0.032 0.000 1.164 159 A CA 1.994 54.048 52.037 0.028 0.000 0.697 159 A CB -0.378 18.640 19.000 0.029 0.000 0.827 159 A HN 0.756 nan 8.150 nan 0.000 0.457 160 T N -6.710 107.868 114.554 0.040 0.000 2.986 160 T HA 0.434 4.778 4.350 -0.010 0.000 0.264 160 T C 1.350 176.074 174.700 0.039 0.000 0.964 160 T CA 1.075 63.199 62.100 0.040 0.000 0.895 160 T CB 0.451 69.347 68.868 0.046 0.000 1.163 160 T HN 1.649 nan 8.240 nan 0.000 0.517 161 G N 0.388 109.216 108.800 0.046 0.000 2.179 161 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.260 161 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.260 161 G C 0.183 175.121 174.900 0.064 0.000 0.977 161 G CA 0.619 45.746 45.100 0.045 0.000 0.641 161 G HN 1.047 nan 8.290 nan 0.000 0.533 162 T N -1.426 113.181 114.554 0.088 0.000 2.645 162 T HA 0.703 5.047 4.350 -0.010 0.000 0.300 162 T C -1.321 173.510 174.700 0.218 0.000 1.210 162 T CA 0.367 62.539 62.100 0.121 0.000 1.034 162 T CB 1.413 70.291 68.868 0.016 0.000 1.537 162 T HN 1.523 nan 8.240 nan 0.000 0.492 163 Y N -0.482 119.821 120.300 0.005 0.000 2.670 163 Y HA 0.823 5.366 4.550 -0.011 0.000 0.334 163 Y C -1.555 174.361 175.900 0.026 0.000 1.185 163 Y CA -1.232 56.882 58.100 0.024 0.000 1.053 163 Y CB 1.058 39.543 38.460 0.042 0.000 1.298 163 Y HN 0.382 nan 8.280 nan 0.000 0.459 164 Q N 2.303 122.147 119.800 0.074 0.000 2.337 164 Q HA 0.501 4.835 4.340 -0.010 0.000 0.266 164 Q C -1.043 175.008 176.000 0.085 0.000 1.023 164 Q CA -0.795 55.000 55.803 -0.013 0.000 0.829 164 Q CB 2.940 31.706 28.738 0.047 0.000 1.306 164 Q HN 0.804 nan 8.270 nan 0.000 0.449 165 L N 1.811 123.049 121.223 0.025 0.000 2.395 165 L HA 0.414 4.748 4.340 -0.010 0.000 0.269 165 L C 0.796 177.712 176.870 0.077 0.000 1.133 165 L CA -0.488 54.416 54.840 0.107 0.000 0.812 165 L CB 0.625 42.726 42.059 0.070 0.000 1.125 165 L HN 0.313 nan 8.230 nan 0.000 0.452 166 R N 1.026 121.564 120.500 0.064 0.000 2.560 166 R HA 0.044 4.378 4.340 -0.010 0.000 0.270 166 R C 1.005 177.299 176.300 -0.010 0.000 1.074 166 R CA -0.425 55.686 56.100 0.018 0.000 1.140 166 R CB 0.854 31.145 30.300 -0.014 0.000 1.073 166 R HN 0.632 nan 8.270 nan 0.000 0.527 167 E N 1.072 121.267 120.200 -0.008 0.000 2.097 167 E HA -0.245 4.099 4.350 -0.010 0.000 0.196 167 E C 1.525 178.117 176.600 -0.014 0.000 1.000 167 E CA 2.122 58.514 56.400 -0.014 0.000 0.804 167 E CB 0.124 29.822 29.700 -0.003 0.000 0.740 167 E HN 0.694 nan 8.360 nan 0.000 0.454 168 S N 0.181 115.867 115.700 -0.024 0.000 2.399 168 S HA -0.189 4.275 4.470 -0.010 0.000 0.231 168 S C 1.740 176.331 174.600 -0.016 0.000 1.022 168 S CA 1.336 59.539 58.200 0.006 0.000 0.983 168 S CB -0.294 62.920 63.200 0.024 0.000 0.803 168 S HN 0.325 nan 8.310 nan 0.000 0.480 169 E N 0.857 120.939 120.200 -0.196 0.000 2.107 169 E HA 0.005 4.349 4.350 -0.010 0.000 0.191 169 E C 2.021 178.771 176.600 0.249 0.000 0.982 169 E CA 0.908 57.257 56.400 -0.085 0.000 0.809 169 E CB -0.300 29.372 29.700 -0.047 0.000 0.756 169 E HN 0.423 nan 8.360 nan 0.000 0.459 170 L N 0.848 122.111 121.223 0.067 0.000 2.017 170 L HA -0.169 4.165 4.340 -0.010 0.000 0.208 170 L C 2.166 179.021 176.870 -0.025 0.000 1.073 170 L CA 1.453 56.265 54.840 -0.048 0.000 0.745 170 L CB -0.370 41.609 42.059 -0.133 0.000 0.894 170 L HN -0.052 nan 8.230 nan 0.000 0.432 171 V N -0.386 119.548 119.914 0.034 0.000 2.255 171 V HA -0.322 3.792 4.120 -0.010 0.000 0.247 171 V C 2.349 178.529 176.094 0.143 0.000 1.051 171 V CA 2.217 64.546 62.300 0.049 0.000 1.018 171 V CB -1.036 30.825 31.823 0.063 0.000 0.641 171 V HN 0.579 nan 8.190 nan 0.000 0.445 172 F N 2.150 122.182 119.950 0.137 0.000 2.095 172 F HA -0.072 4.448 4.527 -0.011 0.000 0.298 172 F C 2.173 178.105 175.800 0.221 0.000 1.104 172 F CA 1.784 59.915 58.000 0.217 0.000 1.232 172 F CB -0.964 38.243 39.000 0.344 0.000 0.987 172 F HN 0.121 nan 8.300 nan 0.000 0.475 173 G N -0.213 108.652 108.800 0.108 0.000 2.418 173 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.217 173 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.217 173 G C 1.822 176.564 174.900 -0.264 0.000 1.158 173 G CA 0.899 45.946 45.100 -0.087 0.000 0.771 173 G HN 0.653 nan 8.290 nan 0.000 0.545 174 A N 0.764 123.461 122.820 -0.204 0.000 1.902 174 A HA 0.010 4.324 4.320 -0.010 0.000 0.217 174 A C 2.309 179.850 177.584 -0.072 0.000 1.181 174 A CA 1.958 53.876 52.037 -0.198 0.000 0.623 174 A CB -0.334 18.586 19.000 -0.134 0.000 0.818 174 A HN 0.385 nan 8.150 nan 0.000 0.443 175 K N -0.695 119.706 120.400 0.001 0.000 2.057 175 K HA -0.127 4.187 4.320 -0.010 0.000 0.207 175 K C 2.255 178.878 176.600 0.038 0.000 1.049 175 K CA 1.329 57.725 56.287 0.182 0.000 0.931 175 K CB -0.124 32.545 32.500 0.281 0.000 0.714 175 K HN 0.394 nan 8.250 nan 0.000 0.440 176 Q N 0.113 119.747 119.800 -0.277 0.000 2.167 176 Q HA -0.061 4.273 4.340 -0.010 0.000 0.202 176 Q C 2.171 177.956 176.000 -0.358 0.000 0.970 176 Q CA 1.338 56.870 55.803 -0.452 0.000 0.855 176 Q CB -0.219 28.156 28.738 -0.605 0.000 0.911 176 Q HN 0.318 nan 8.270 nan 0.000 0.438 177 A N 0.273 122.881 122.820 -0.353 0.000 1.902 177 A HA -0.186 4.128 4.320 -0.010 0.000 0.217 177 A C 1.814 179.323 177.584 -0.126 0.000 1.181 177 A CA 1.388 53.130 52.037 -0.492 0.000 0.623 177 A CB -0.902 17.446 19.000 -1.087 0.000 0.818 177 A HN 0.521 nan 8.150 nan 0.000 0.443 178 W N 0.889 122.136 121.300 -0.088 0.000 2.379 178 W HA -0.089 4.565 4.660 -0.011 0.000 0.307 178 W C 2.353 178.789 176.519 -0.139 0.000 1.200 178 W CA 1.388 58.744 57.345 0.017 0.000 1.297 178 W CB -0.674 28.802 29.460 0.027 0.000 1.140 178 W HN 0.374 nan 8.180 nan 0.000 0.507 179 R N 0.396 120.760 120.500 -0.226 0.000 2.105 179 R HA -0.198 4.136 4.340 -0.010 0.000 0.239 179 R C 1.574 177.641 176.300 -0.389 0.000 1.135 179 R CA 1.924 57.651 56.100 -0.622 0.000 0.967 179 R CB -0.590 28.988 30.300 -1.204 0.000 0.861 179 R HN 0.088 nan 8.270 nan 0.000 0.442 180 N N 0.345 118.860 118.700 -0.308 0.000 2.463 180 N HA 0.012 4.746 4.740 -0.010 0.000 0.181 180 N C -0.288 175.092 175.510 -0.218 0.000 1.078 180 N CA 0.705 53.588 53.050 -0.279 0.000 0.902 180 N CB 0.294 38.579 38.487 -0.336 0.000 0.970 180 N HN 0.188 nan 8.380 nan 0.000 0.451 181 A N 2.115 124.870 122.820 -0.107 0.000 2.473 181 A HA 0.215 4.529 4.320 -0.010 0.000 0.282 181 A C -1.231 176.302 177.584 -0.084 0.000 1.163 181 A CA -0.911 51.084 52.037 -0.070 0.000 0.827 181 A CB 0.277 19.299 19.000 0.037 0.000 1.098 181 A HN 0.019 nan 8.150 nan 0.000 0.515 182 P HA -0.131 nan 4.420 nan 0.000 0.218 182 P C 1.075 178.318 177.300 -0.094 0.000 1.148 182 P CA 1.175 64.207 63.100 -0.113 0.000 0.822 182 P CB 0.150 31.765 31.700 -0.142 0.000 0.784 183 R N -2.060 118.348 120.500 -0.153 0.000 2.310 183 R HA 0.143 4.477 4.340 -0.010 0.000 0.202 183 R C 0.317 176.588 176.300 -0.048 0.000 0.933 183 R CA -0.112 55.907 56.100 -0.135 0.000 1.054 183 R CB -0.501 29.541 30.300 -0.430 0.000 0.985 183 R HN 0.185 nan 8.270 nan 0.000 0.489 184 C N 0.657 119.924 119.300 -0.055 0.000 2.303 184 C HA 0.220 4.674 4.460 -0.010 0.000 0.341 184 C C 1.912 176.833 174.990 -0.115 0.000 1.244 184 C CA -0.653 58.357 59.018 -0.013 0.000 1.765 184 C CB 0.556 28.363 27.740 0.112 0.000 2.379 184 C HN 0.283 nan 8.230 nan 0.000 0.530 185 V N 5.966 125.775 119.914 -0.174 0.000 3.306 185 V HA 0.194 4.308 4.120 -0.010 0.000 0.264 185 V C 1.822 177.921 176.094 0.009 0.000 1.149 185 V CA 2.098 64.207 62.300 -0.319 0.000 1.143 185 V CB -0.116 31.548 31.823 -0.265 0.000 0.767 185 V HN 1.072 nan 8.190 nan 0.000 0.476 186 G N -0.649 108.188 108.800 0.062 0.000 3.383 186 G HA2 0.043 3.997 3.960 -0.010 0.000 0.251 186 G HA3 0.043 3.997 3.960 -0.010 0.000 0.251 186 G C 1.221 176.144 174.900 0.038 0.000 1.203 186 G CA -0.339 44.820 45.100 0.100 0.000 0.852 186 G HN 0.431 nan 8.290 nan 0.000 0.531 187 R N -0.257 120.163 120.500 -0.134 0.000 2.328 187 R HA 0.135 4.469 4.340 -0.010 0.000 0.207 187 R C 1.990 177.886 176.300 -0.674 0.000 1.056 187 R CA 0.116 55.836 56.100 -0.634 0.000 1.016 187 R CB -0.130 29.726 30.300 -0.739 0.000 0.872 187 R HN 0.441 nan 8.270 nan 0.000 0.471 188 I N 1.201 121.564 120.570 -0.344 0.000 2.567 188 I HA -0.252 3.912 4.170 -0.010 0.000 0.257 188 I C 1.193 177.227 176.117 -0.139 0.000 1.184 188 I CA 1.318 62.571 61.300 -0.079 0.000 1.451 188 I CB 0.155 38.191 38.000 0.061 0.000 1.089 188 I HN 0.221 nan 8.210 nan 0.000 0.441 189 Q N 0.545 120.201 119.800 -0.241 0.000 2.320 189 Q HA -0.095 4.239 4.340 -0.010 0.000 0.201 189 Q C 1.574 177.228 176.000 -0.576 0.000 0.910 189 Q CA 0.235 55.898 55.803 -0.233 0.000 0.946 189 Q CB -0.264 28.515 28.738 0.068 0.000 1.062 189 Q HN 0.770 nan 8.270 nan 0.000 0.503 190 W N 0.613 121.300 121.300 -1.022 0.000 2.305 190 W HA -0.160 4.497 4.660 -0.005 0.000 0.308 190 W C 1.266 177.579 176.519 -0.344 0.000 1.226 190 W CA 1.298 57.972 57.345 -1.118 0.000 1.253 190 W CB -1.357 27.540 29.460 -0.938 0.000 1.146 190 W HN 0.101 nan 8.180 nan 0.000 0.507 191 G N 1.249 109.347 108.800 -1.169 0.000 2.559 191 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.216 191 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.216 191 G C 1.554 176.239 174.900 -0.358 0.000 1.126 191 G CA 0.488 45.005 45.100 -0.971 0.000 0.778 191 G HN 0.359 nan 8.290 nan 0.000 0.543 192 K N -0.476 119.805 120.400 -0.198 0.000 2.387 192 K HA 0.242 4.556 4.320 -0.010 0.000 0.198 192 K C 0.225 176.889 176.600 0.107 0.000 1.022 192 K CA -0.633 55.640 56.287 -0.023 0.000 1.128 192 K CB 0.370 32.884 32.500 0.024 0.000 0.853 192 K HN 0.225 nan 8.250 nan 0.000 0.523 193 L N 2.005 123.345 121.223 0.195 0.000 2.490 193 L HA -0.027 4.307 4.340 -0.010 0.000 0.274 193 L C -0.152 176.736 176.870 0.029 0.000 1.201 193 L CA 0.467 55.445 54.840 0.229 0.000 0.869 193 L CB 0.483 42.764 42.059 0.369 0.000 1.123 193 L HN 0.007 nan 8.230 nan 0.000 0.484 194 Q N 3.799 123.552 119.800 -0.078 0.000 2.340 194 Q HA 0.460 4.794 4.340 -0.010 0.000 0.259 194 Q C -1.493 174.155 176.000 -0.586 0.000 0.964 194 Q CA -0.342 55.269 55.803 -0.320 0.000 0.900 194 Q CB 1.200 29.729 28.738 -0.349 0.000 1.228 194 Q HN 0.532 nan 8.270 nan 0.000 0.449 195 V N 6.119 125.730 119.914 -0.505 0.000 2.394 195 V HA 0.456 4.570 4.120 -0.010 0.000 0.282 195 V C -0.461 175.308 176.094 -0.541 0.000 1.031 195 V CA -0.420 61.613 62.300 -0.445 0.000 0.881 195 V CB 0.523 32.221 31.823 -0.209 0.000 0.982 195 V HN 0.688 nan 8.190 nan 0.000 0.451 196 F N 2.511 122.354 119.950 -0.179 0.000 2.427 196 F HA 0.378 4.899 4.527 -0.010 0.000 0.346 196 F C 0.405 176.050 175.800 -0.259 0.000 1.120 196 F CA -0.659 57.220 58.000 -0.203 0.000 1.033 196 F CB 1.461 40.339 39.000 -0.203 0.000 1.126 196 F HN 0.413 nan 8.300 nan 0.000 0.462 197 D N 3.370 123.755 120.400 -0.024 0.000 2.365 197 D HA 0.344 4.978 4.640 -0.010 0.000 0.237 197 D C -0.032 176.118 176.300 -0.250 0.000 1.190 197 D CA 0.046 53.958 54.000 -0.146 0.000 0.867 197 D CB 1.389 42.146 40.800 -0.072 0.000 1.050 197 D HN 0.613 nan 8.370 nan 0.000 0.491 198 A N 4.583 127.087 122.820 -0.526 0.000 2.637 198 A HA 0.170 4.484 4.320 -0.010 0.000 0.293 198 A C 1.551 178.855 177.584 -0.467 0.000 1.216 198 A CA -0.401 51.090 52.037 -0.910 0.000 0.956 198 A CB 0.022 17.917 19.000 -1.842 0.000 1.174 198 A HN 0.551 nan 8.150 nan 0.000 0.525 199 R N 0.617 120.977 120.500 -0.232 0.000 2.285 199 R HA -0.082 4.252 4.340 -0.010 0.000 0.213 199 R C 0.743 177.023 176.300 -0.033 0.000 1.068 199 R CA 1.213 57.255 56.100 -0.097 0.000 1.004 199 R CB 0.058 30.347 30.300 -0.018 0.000 0.873 199 R HN 0.671 nan 8.270 nan 0.000 0.467 200 D N -0.544 119.856 120.400 -0.001 0.000 2.339 200 D HA -0.067 4.567 4.640 -0.010 0.000 0.217 200 D C 0.213 176.589 176.300 0.128 0.000 1.050 200 D CA -0.267 53.779 54.000 0.076 0.000 0.856 200 D CB -0.570 40.292 40.800 0.103 0.000 0.922 200 D HN -0.018 nan 8.370 nan 0.000 0.518 201 C N 1.448 120.805 119.300 0.096 0.000 2.592 201 C HA 0.181 4.635 4.460 -0.010 0.000 0.408 201 C C 1.635 176.756 174.990 0.218 0.000 1.436 201 C CA -0.225 58.898 59.018 0.175 0.000 1.595 201 C CB -0.868 26.913 27.740 0.067 0.000 2.487 201 C HN 0.289 nan 8.230 nan 0.000 0.610 202 R N 2.302 122.964 120.500 0.270 0.000 2.237 202 R HA 0.158 4.492 4.340 -0.010 0.000 0.195 202 R C 0.687 177.164 176.300 0.296 0.000 0.956 202 R CA 0.663 56.931 56.100 0.280 0.000 1.029 202 R CB 0.266 30.670 30.300 0.175 0.000 0.972 202 R HN 0.874 nan 8.270 nan 0.000 0.493 203 S N -2.513 113.368 115.700 0.303 0.000 2.688 203 S HA 0.511 4.975 4.470 -0.010 0.000 0.275 203 S C 0.455 175.192 174.600 0.228 0.000 1.175 203 S CA -0.463 57.868 58.200 0.218 0.000 0.818 203 S CB 1.311 64.597 63.200 0.143 0.000 1.157 203 S HN -0.041 nan 8.310 nan 0.000 0.482 204 A N 0.252 123.159 122.820 0.146 0.000 1.969 204 A HA -0.048 4.266 4.320 -0.010 0.000 0.218 204 A C 2.103 179.687 177.584 -0.001 0.000 1.169 204 A CA 2.136 54.238 52.037 0.108 0.000 0.635 204 A CB -1.135 17.981 19.000 0.194 0.000 0.810 204 A HN 0.820 nan 8.150 nan 0.000 0.445 205 Q N 0.343 120.219 119.800 0.127 0.000 2.119 205 Q HA -0.132 4.202 4.340 -0.010 0.000 0.201 205 Q C 1.765 177.797 176.000 0.054 0.000 0.972 205 Q CA 2.105 57.969 55.803 0.101 0.000 0.847 205 Q CB -0.330 28.533 28.738 0.209 0.000 0.903 205 Q HN 0.741 nan 8.270 nan 0.000 0.433 206 E N -0.341 119.918 120.200 0.098 0.000 2.150 206 E HA -0.158 4.186 4.350 -0.010 0.000 0.193 206 E C 1.921 178.637 176.600 0.195 0.000 0.985 206 E CA 1.015 57.486 56.400 0.118 0.000 0.814 206 E CB -0.188 29.622 29.700 0.183 0.000 0.752 206 E HN 0.462 nan 8.360 nan 0.000 0.466 207 M N 0.342 120.020 119.600 0.131 0.000 2.117 207 M HA -0.173 4.301 4.480 -0.010 0.000 0.262 207 M C 2.147 178.461 176.300 0.024 0.000 1.065 207 M CA 1.350 56.654 55.300 0.007 0.000 1.114 207 M CB -0.102 32.339 32.600 -0.265 0.000 1.361 207 M HN 0.086 nan 8.290 nan 0.000 0.408 208 F N 0.876 120.627 119.950 -0.332 0.000 2.134 208 F HA -0.186 4.336 4.527 -0.009 0.000 0.299 208 F C 2.062 177.762 175.800 -0.166 0.000 1.097 208 F CA 2.105 59.853 58.000 -0.420 0.000 1.264 208 F CB -0.924 37.504 39.000 -0.953 0.000 1.001 208 F HN 0.118 nan 8.300 nan 0.000 0.479 209 T N -0.550 113.861 114.554 -0.238 0.000 2.746 209 T HA -0.240 4.104 4.350 -0.010 0.000 0.267 209 T C 1.793 176.351 174.700 -0.237 0.000 1.039 209 T CA 1.886 63.799 62.100 -0.312 0.000 1.142 209 T CB -0.803 67.933 68.868 -0.218 0.000 0.866 209 T HN 0.371 nan 8.240 nan 0.000 0.444 210 Y N 0.851 121.113 120.300 -0.065 0.000 2.181 210 Y HA -0.049 4.495 4.550 -0.011 0.000 0.288 210 Y C 2.290 178.192 175.900 0.004 0.000 1.146 210 Y CA 0.809 58.910 58.100 0.002 0.000 1.164 210 Y CB -0.302 38.283 38.460 0.207 0.000 0.982 210 Y HN 0.162 nan 8.280 nan 0.000 0.515 211 I N -1.499 119.181 120.570 0.184 0.000 2.252 211 I HA -0.353 3.811 4.170 -0.010 0.000 0.245 211 I C 2.257 178.340 176.117 -0.056 0.000 1.102 211 I CA 0.912 62.256 61.300 0.074 0.000 1.385 211 I CB -0.510 37.512 38.000 0.037 0.000 1.064 211 I HN 0.314 nan 8.210 nan 0.000 0.414 212 C N 0.726 119.864 119.300 -0.269 0.000 2.425 212 C HA -0.113 4.341 4.460 -0.010 0.000 0.277 212 C C 2.612 177.525 174.990 -0.128 0.000 1.280 212 C CA 0.739 59.589 59.018 -0.281 0.000 1.744 212 C CB -1.401 26.021 27.740 -0.531 0.000 1.989 212 C HN 0.544 nan 8.230 nan 0.000 0.491 213 N N 0.062 118.686 118.700 -0.126 0.000 2.142 213 N HA -0.131 4.603 4.740 -0.010 0.000 0.186 213 N C 1.445 176.938 175.510 -0.029 0.000 1.023 213 N CA 1.408 54.390 53.050 -0.113 0.000 0.852 213 N CB -0.791 37.574 38.487 -0.203 0.000 0.998 213 N HN 0.745 nan 8.380 nan 0.000 0.424 214 H N 0.550 119.578 119.070 -0.070 0.000 2.319 214 H HA 0.046 4.597 4.556 -0.009 0.000 0.299 214 H C 2.082 177.480 175.328 0.117 0.000 1.092 214 H CA 1.618 57.695 56.048 0.048 0.000 1.302 214 H CB -0.081 29.733 29.762 0.087 0.000 1.373 214 H HN 0.098 nan 8.280 nan 0.000 0.497 215 I N 0.551 121.289 120.570 0.280 0.000 2.208 215 I HA -0.279 3.885 4.170 -0.010 0.000 0.245 215 I C 2.439 178.634 176.117 0.130 0.000 1.097 215 I CA 1.502 62.917 61.300 0.192 0.000 1.363 215 I CB -0.267 37.778 38.000 0.074 0.000 1.051 215 I HN 0.305 nan 8.210 nan 0.000 0.413 216 K N -0.090 120.359 120.400 0.081 0.000 2.026 216 K HA -0.235 4.079 4.320 -0.010 0.000 0.208 216 K C 2.241 178.887 176.600 0.077 0.000 1.048 216 K CA 1.803 58.122 56.287 0.053 0.000 0.929 216 K CB -0.384 32.127 32.500 0.017 0.000 0.713 216 K HN 0.256 nan 8.250 nan 0.000 0.439 217 Y N 1.187 121.480 120.300 -0.011 0.000 2.145 217 Y HA -0.249 4.293 4.550 -0.012 0.000 0.286 217 Y C 2.164 178.095 175.900 0.051 0.000 1.145 217 Y CA 1.629 59.736 58.100 0.012 0.000 1.148 217 Y CB -0.311 38.147 38.460 -0.002 0.000 0.981 217 Y HN 0.046 nan 8.280 nan 0.000 0.507 218 A N -0.679 122.247 122.820 0.177 0.000 1.898 218 A HA -0.149 4.165 4.320 -0.010 0.000 0.216 218 A C 2.199 179.823 177.584 0.066 0.000 1.181 218 A CA 2.193 54.302 52.037 0.120 0.000 0.620 218 A CB -1.299 17.831 19.000 0.216 0.000 0.819 218 A HN 0.521 nan 8.150 nan 0.000 0.442 219 T N -0.230 114.372 114.554 0.080 0.000 2.737 219 T HA -0.107 4.237 4.350 -0.010 0.000 0.265 219 T C 1.089 175.795 174.700 0.011 0.000 1.038 219 T CA 1.282 63.424 62.100 0.070 0.000 1.144 219 T CB -0.428 68.485 68.868 0.074 0.000 0.866 219 T HN 0.656 nan 8.240 nan 0.000 0.434 220 N N 1.114 119.793 118.700 -0.035 0.000 2.714 220 N HA -0.256 4.478 4.740 -0.010 0.000 0.252 220 N C -0.221 175.264 175.510 -0.041 0.000 1.014 220 N CA 0.552 53.559 53.050 -0.073 0.000 0.735 220 N CB -1.350 37.050 38.487 -0.145 0.000 0.924 220 N HN 0.492 nan 8.380 nan 0.000 0.540 221 R N -2.223 118.267 120.500 -0.018 0.000 3.627 221 R HA -0.227 4.107 4.340 -0.010 0.000 0.281 221 R C 1.307 177.597 176.300 -0.016 0.000 1.140 221 R CA 1.211 57.303 56.100 -0.014 0.000 0.761 221 R CB -1.914 28.373 30.300 -0.021 0.000 1.181 221 R HN 0.980 nan 8.270 nan 0.000 0.472 222 G N -0.526 108.272 108.800 -0.003 0.000 2.307 222 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.210 222 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.210 222 G C -0.065 174.826 174.900 -0.015 0.000 1.005 222 G CA -0.016 45.084 45.100 -0.000 0.000 0.634 222 G HN 0.330 nan 8.290 nan 0.000 0.496 223 N N 2.081 120.756 118.700 -0.042 0.000 3.034 223 N HA 0.425 5.159 4.740 -0.010 0.000 0.265 223 N C 0.818 176.286 175.510 -0.071 0.000 1.166 223 N CA -0.303 52.699 53.050 -0.080 0.000 1.081 223 N CB -0.474 37.961 38.487 -0.087 0.000 1.378 223 N HN 0.431 nan 8.380 nan 0.000 0.520 224 L N 1.767 122.974 121.223 -0.027 0.000 2.543 224 L HA 0.086 4.420 4.340 -0.010 0.000 0.285 224 L C 0.789 177.740 176.870 0.135 0.000 1.236 224 L CA 0.482 55.378 54.840 0.093 0.000 0.871 224 L CB 0.231 42.453 42.059 0.272 0.000 1.121 224 L HN 0.270 nan 8.230 nan 0.000 0.501 225 R N 1.413 122.012 120.500 0.166 0.000 2.561 225 R HA 0.296 4.630 4.340 -0.010 0.000 0.297 225 R C -0.412 176.056 176.300 0.279 0.000 0.969 225 R CA -0.576 55.644 56.100 0.201 0.000 0.879 225 R CB 2.158 32.416 30.300 -0.070 0.000 1.178 225 R HN 0.772 nan 8.270 nan 0.000 0.445 226 S N 1.440 117.330 115.700 0.317 0.000 2.549 226 S HA 0.624 5.088 4.470 -0.010 0.000 0.283 226 S C -0.032 174.617 174.600 0.082 0.000 1.320 226 S CA -0.500 57.762 58.200 0.103 0.000 1.058 226 S CB 1.481 64.690 63.200 0.015 0.000 0.882 226 S HN 0.734 nan 8.310 nan 0.000 0.498 227 A N 2.435 125.256 122.820 0.002 0.000 2.608 227 A HA 0.784 5.098 4.320 -0.010 0.000 0.292 227 A C -1.248 176.374 177.584 0.063 0.000 1.066 227 A CA -0.840 51.148 52.037 -0.081 0.000 0.676 227 A CB 1.112 20.019 19.000 -0.155 0.000 1.277 227 A HN 1.247 nan 8.150 nan 0.000 0.413 228 I N 0.406 120.989 120.570 0.022 0.000 2.656 228 I HA 0.648 4.812 4.170 -0.010 0.000 0.292 228 I C -1.173 175.023 176.117 0.132 0.000 1.144 228 I CA -0.118 61.303 61.300 0.201 0.000 1.038 228 I CB 2.403 40.470 38.000 0.112 0.000 1.244 228 I HN 0.603 nan 8.210 nan 0.000 0.420 229 T N 6.397 121.051 114.554 0.166 0.000 2.786 229 T HA 0.440 4.784 4.350 -0.010 0.000 0.283 229 T C -0.689 173.770 174.700 -0.401 0.000 0.992 229 T CA -0.362 61.684 62.100 -0.091 0.000 0.954 229 T CB 1.440 70.253 68.868 -0.092 0.000 0.934 229 T HN 0.266 nan 8.240 nan 0.000 0.440 230 V N 5.133 124.760 119.914 -0.479 0.000 2.350 230 V HA 0.454 4.568 4.120 -0.010 0.000 0.276 230 V C -0.241 175.502 176.094 -0.586 0.000 1.028 230 V CA -0.763 61.261 62.300 -0.460 0.000 0.860 230 V CB -0.068 31.474 31.823 -0.468 0.000 0.990 230 V HN 0.756 nan 8.190 nan 0.000 0.453 231 F N 4.950 124.802 119.950 -0.163 0.000 2.362 231 F HA 0.455 4.978 4.527 -0.008 0.000 0.311 231 F C -1.732 173.990 175.800 -0.130 0.000 1.161 231 F CA -2.395 55.431 58.000 -0.290 0.000 1.085 231 F CB 0.454 39.239 39.000 -0.358 0.000 1.311 231 F HN 0.302 nan 8.300 nan 0.000 0.524 232 P HA -0.066 nan 4.420 nan 0.000 0.263 232 P C -1.079 176.302 177.300 0.134 0.000 1.175 232 P CA 0.080 63.198 63.100 0.029 0.000 0.761 232 P CB 0.228 31.916 31.700 -0.019 0.000 0.794 233 Q N 3.241 123.022 119.800 -0.032 0.000 2.443 233 Q HA 0.140 4.474 4.340 -0.010 0.000 0.232 233 Q C 0.135 176.015 176.000 -0.200 0.000 1.026 233 Q CA -0.609 54.919 55.803 -0.459 0.000 0.924 233 Q CB 0.750 28.900 28.738 -0.980 0.000 1.256 233 Q HN 0.324 nan 8.270 nan 0.000 0.519 234 R N 0.485 120.839 120.500 -0.243 0.000 2.491 234 R HA 0.287 4.621 4.340 -0.010 0.000 0.283 234 R C -0.963 175.264 176.300 -0.122 0.000 1.072 234 R CA 0.007 56.039 56.100 -0.113 0.000 1.048 234 R CB 0.256 30.492 30.300 -0.106 0.000 0.983 234 R HN 0.849 nan 8.270 nan 0.000 0.450 235 C N 3.487 122.753 119.300 -0.058 0.000 2.985 235 C HA 0.651 5.105 4.460 -0.010 0.000 0.314 235 C C -2.672 172.304 174.990 -0.024 0.000 1.215 235 C CA -2.206 56.783 59.018 -0.048 0.000 1.414 235 C CB 1.772 29.492 27.740 -0.035 0.000 1.842 235 C HN 0.780 nan 8.230 nan 0.000 0.477 236 P HA 0.354 nan 4.420 nan 0.000 0.268 236 P C 0.833 178.131 177.300 -0.003 0.000 1.205 236 P CA 1.738 64.832 63.100 -0.010 0.000 0.771 236 P CB 0.457 32.154 31.700 -0.005 0.000 0.858 237 G N 1.353 110.152 108.800 -0.003 0.000 2.225 237 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.264 237 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.264 237 G C 0.039 174.939 174.900 -0.000 0.000 1.060 237 G CA 0.372 45.472 45.100 -0.000 0.000 0.833 237 G HN 0.939 nan 8.290 nan 0.000 0.498 238 R N -0.990 119.507 120.500 -0.004 0.000 2.736 238 R HA 0.513 4.847 4.340 -0.010 0.000 0.250 238 R C 0.629 176.920 176.300 -0.015 0.000 1.098 238 R CA -0.099 55.996 56.100 -0.008 0.000 0.978 238 R CB 0.083 30.385 30.300 0.003 0.000 1.263 238 R HN 0.886 nan 8.270 nan 0.000 0.460 239 G N 1.410 110.191 108.800 -0.030 0.000 2.684 239 G HA2 0.171 4.125 3.960 -0.010 0.000 0.255 239 G HA3 0.171 4.125 3.960 -0.010 0.000 0.255 239 G C -0.729 174.147 174.900 -0.040 0.000 1.219 239 G CA -0.321 44.758 45.100 -0.035 0.000 0.901 239 G HN 0.610 nan 8.290 nan 0.000 0.548 240 D N -0.841 119.547 120.400 -0.019 0.000 2.217 240 D HA 0.349 4.983 4.640 -0.010 0.000 0.248 240 D C -0.525 175.782 176.300 0.012 0.000 1.008 240 D CA -0.055 53.965 54.000 0.032 0.000 0.914 240 D CB 1.563 42.396 40.800 0.056 0.000 1.182 240 D HN 0.079 nan 8.370 nan 0.000 0.451 241 F N 1.390 121.366 119.950 0.042 0.000 2.427 241 F HA 0.294 4.816 4.527 -0.009 0.000 0.352 241 F C 1.045 176.876 175.800 0.052 0.000 1.100 241 F CA 0.115 58.130 58.000 0.025 0.000 1.191 241 F CB 0.697 39.703 39.000 0.009 0.000 1.128 241 F HN -0.164 nan 8.300 nan 0.000 0.533 242 R N 3.886 124.521 120.500 0.226 0.000 2.668 242 R HA 0.495 4.830 4.340 -0.010 0.000 0.272 242 R C -1.386 175.075 176.300 0.268 0.000 1.019 242 R CA -0.809 55.427 56.100 0.227 0.000 0.894 242 R CB 2.145 32.578 30.300 0.223 0.000 1.228 242 R HN 0.620 nan 8.270 nan 0.000 0.460 243 I N 2.125 122.836 120.570 0.234 0.000 2.354 243 I HA 0.164 4.328 4.170 -0.010 0.000 0.286 243 I C 0.491 176.815 176.117 0.344 0.000 1.007 243 I CA -0.485 60.955 61.300 0.233 0.000 1.167 243 I CB 1.119 39.191 38.000 0.119 0.000 1.320 243 I HN 0.531 nan 8.210 nan 0.000 0.458 244 W N 3.467 124.826 121.300 0.097 0.000 2.363 244 W HA -0.127 4.527 4.660 -0.011 0.000 0.296 244 W C 0.982 177.635 176.519 0.222 0.000 1.212 244 W CA 0.202 57.682 57.345 0.226 0.000 1.260 244 W CB -0.946 28.641 29.460 0.212 0.000 1.131 244 W HN 0.412 nan 8.180 nan 0.000 0.530 245 N N 0.097 118.980 118.700 0.305 0.000 2.479 245 N HA 0.015 4.749 4.740 -0.010 0.000 0.257 245 N C 1.351 176.936 175.510 0.126 0.000 1.232 245 N CA 0.861 54.010 53.050 0.165 0.000 0.920 245 N CB 0.749 39.269 38.487 0.055 0.000 1.105 245 N HN -0.080 nan 8.380 nan 0.000 0.444 246 S N 0.964 116.731 115.700 0.112 0.000 2.406 246 S HA -0.047 4.417 4.470 -0.010 0.000 0.228 246 S C 0.333 174.940 174.600 0.012 0.000 1.020 246 S CA 0.710 58.962 58.200 0.088 0.000 0.965 246 S CB 0.059 63.337 63.200 0.130 0.000 0.798 246 S HN 0.656 nan 8.310 nan 0.000 0.488 247 Q N -0.806 118.983 119.800 -0.018 0.000 2.456 247 Q HA 0.503 4.837 4.340 -0.010 0.000 0.284 247 Q C 0.218 176.141 176.000 -0.129 0.000 1.061 247 Q CA -0.587 55.160 55.803 -0.092 0.000 0.799 247 Q CB 1.899 30.605 28.738 -0.054 0.000 1.445 247 Q HN 0.107 nan 8.270 nan 0.000 0.411 248 L N 0.066 121.187 121.223 -0.170 0.000 2.141 248 L HA 0.010 4.344 4.340 -0.010 0.000 0.209 248 L C 0.401 177.136 176.870 -0.226 0.000 1.094 248 L CA 0.885 55.629 54.840 -0.160 0.000 0.763 248 L CB 0.124 42.090 42.059 -0.154 0.000 0.908 248 L HN 0.266 nan 8.230 nan 0.000 0.437 249 V N 1.158 120.843 119.914 -0.382 0.000 2.378 249 V HA 0.450 4.564 4.120 -0.010 0.000 0.288 249 V C -0.256 175.317 176.094 -0.867 0.000 1.016 249 V CA -0.646 61.257 62.300 -0.661 0.000 0.840 249 V CB 1.555 32.813 31.823 -0.942 0.000 0.994 249 V HN 0.180 nan 8.190 nan 0.000 0.431 250 R N 3.134 123.278 120.500 -0.592 0.000 2.698 250 R HA 0.500 4.834 4.340 -0.010 0.000 0.275 250 R C -1.588 174.541 176.300 -0.285 0.000 1.001 250 R CA -0.726 55.147 56.100 -0.379 0.000 0.896 250 R CB 2.595 32.816 30.300 -0.132 0.000 1.218 250 R HN 0.631 nan 8.270 nan 0.000 0.462 251 Y N 0.358 120.668 120.300 0.016 0.000 2.308 251 Y HA 0.399 4.943 4.550 -0.010 0.000 0.329 251 Y C 1.053 176.940 175.900 -0.021 0.000 1.111 251 Y CA -0.802 57.324 58.100 0.043 0.000 1.179 251 Y CB 1.591 40.154 38.460 0.171 0.000 1.201 251 Y HN 0.648 nan 8.280 nan 0.000 0.483 252 A N 2.029 124.902 122.820 0.088 0.000 2.466 252 A HA 0.487 4.801 4.320 -0.010 0.000 0.238 252 A C 0.505 177.870 177.584 -0.365 0.000 1.074 252 A CA 0.311 52.232 52.037 -0.193 0.000 0.774 252 A CB -0.192 18.630 19.000 -0.297 0.000 1.015 252 A HN 0.914 nan 8.150 nan 0.000 0.498 253 G N 0.539 109.090 108.800 -0.415 0.000 2.728 253 G HA2 0.541 4.495 3.960 -0.010 0.000 0.296 253 G HA3 0.541 4.495 3.960 -0.010 0.000 0.296 253 G C -1.229 173.501 174.900 -0.283 0.000 1.401 253 G CA -0.253 44.663 45.100 -0.307 0.000 1.007 253 G HN 0.496 nan 8.290 nan 0.000 0.527 254 Y N 1.610 121.928 120.300 0.030 0.000 2.353 254 Y HA 0.421 4.965 4.550 -0.010 0.000 0.340 254 Y C 1.080 176.984 175.900 0.006 0.000 0.972 254 Y CA -1.061 57.056 58.100 0.027 0.000 1.157 254 Y CB 1.213 39.685 38.460 0.019 0.000 1.157 254 Y HN 0.315 nan 8.280 nan 0.000 0.495 255 R N 3.432 124.021 120.500 0.148 0.000 2.351 255 R HA 0.128 4.462 4.340 -0.010 0.000 0.318 255 R C -0.161 176.184 176.300 0.074 0.000 1.055 255 R CA -0.444 55.707 56.100 0.084 0.000 0.968 255 R CB 0.458 30.795 30.300 0.061 0.000 0.974 255 R HN 0.590 nan 8.270 nan 0.000 0.439 256 Q N 2.074 121.907 119.800 0.055 0.000 2.368 256 Q HA 0.005 4.339 4.340 -0.010 0.000 0.237 256 Q C 1.008 177.020 176.000 0.020 0.000 0.987 256 Q CA 0.038 55.860 55.803 0.032 0.000 0.896 256 Q CB 0.832 29.585 28.738 0.025 0.000 1.241 256 Q HN 0.551 nan 8.270 nan 0.000 0.485 257 Q N 0.712 120.518 119.800 0.009 0.000 2.226 257 Q HA -0.164 4.170 4.340 -0.010 0.000 0.204 257 Q C 0.878 176.882 176.000 0.006 0.000 0.975 257 Q CA 1.478 57.284 55.803 0.005 0.000 0.866 257 Q CB 0.196 28.932 28.738 -0.003 0.000 0.915 257 Q HN 0.665 nan 8.270 nan 0.000 0.440 258 D N -1.725 118.679 120.400 0.007 0.000 2.349 258 D HA -0.011 4.623 4.640 -0.010 0.000 0.224 258 D C 1.139 177.446 176.300 0.011 0.000 1.029 258 D CA 0.908 54.912 54.000 0.007 0.000 0.879 258 D CB 0.555 41.358 40.800 0.005 0.000 0.906 258 D HN 0.335 nan 8.370 nan 0.000 0.528 259 G N 1.008 109.817 108.800 0.015 0.000 2.254 259 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.225 259 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.225 259 G C 0.560 175.472 174.900 0.020 0.000 1.003 259 G CA 0.308 45.419 45.100 0.017 0.000 0.622 259 G HN 0.697 nan 8.290 nan 0.000 0.507 260 S N -0.583 115.129 115.700 0.019 0.000 2.626 260 S HA 0.700 5.164 4.470 -0.010 0.000 0.257 260 S C 0.052 174.664 174.600 0.021 0.000 1.288 260 S CA 0.164 58.374 58.200 0.018 0.000 0.980 260 S CB 2.092 65.302 63.200 0.016 0.000 0.975 260 S HN 1.182 nan 8.310 nan 0.000 0.577 261 V N 0.940 120.860 119.914 0.010 0.000 2.531 261 V HA 0.508 4.622 4.120 -0.010 0.000 0.301 261 V C -0.058 176.031 176.094 -0.009 0.000 1.034 261 V CA -0.750 61.554 62.300 0.005 0.000 0.865 261 V CB 1.569 33.377 31.823 -0.025 0.000 0.995 261 V HN 0.900 nan 8.190 nan 0.000 0.424 262 R N 2.730 123.257 120.500 0.045 0.000 2.207 262 R HA 0.643 4.977 4.340 -0.010 0.000 0.334 262 R C 0.614 176.912 176.300 -0.002 0.000 1.013 262 R CA 0.933 57.068 56.100 0.058 0.000 0.858 262 R CB 0.990 31.386 30.300 0.160 0.000 1.094 262 R HN 1.178 nan 8.270 nan 0.000 0.457 263 G N 2.923 111.637 108.800 -0.144 0.000 2.445 263 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.212 263 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.212 263 G C -1.289 173.272 174.900 -0.565 0.000 1.217 263 G CA -0.357 44.586 45.100 -0.262 0.000 1.002 263 G HN 0.587 nan 8.290 nan 0.000 0.574 264 D N 1.602 121.778 120.400 -0.374 0.000 2.347 264 D HA 0.542 5.176 4.640 -0.010 0.000 0.235 264 D C -1.030 175.168 176.300 -0.171 0.000 1.149 264 D CA -1.915 51.875 54.000 -0.351 0.000 0.850 264 D CB 1.451 42.331 40.800 0.132 0.000 1.061 264 D HN -0.015 nan 8.370 nan 0.000 0.487 265 P HA -0.094 nan 4.420 nan 0.000 0.221 265 P C 0.845 178.154 177.300 0.015 0.000 1.145 265 P CA 0.877 63.940 63.100 -0.062 0.000 0.795 265 P CB 0.309 31.981 31.700 -0.047 0.000 0.775 266 A N -0.484 122.362 122.820 0.043 0.000 2.066 266 A HA -0.109 4.205 4.320 -0.010 0.000 0.218 266 A C 1.629 179.276 177.584 0.105 0.000 1.157 266 A CA 1.293 53.393 52.037 0.105 0.000 0.670 266 A CB -0.853 18.232 19.000 0.142 0.000 0.804 266 A HN 0.142 nan 8.150 nan 0.000 0.453 267 N N -0.168 118.575 118.700 0.072 0.000 2.279 267 N HA 0.140 4.874 4.740 -0.010 0.000 0.226 267 N C 1.091 176.608 175.510 0.013 0.000 1.126 267 N CA 0.162 53.245 53.050 0.054 0.000 0.846 267 N CB 0.582 39.099 38.487 0.049 0.000 1.050 267 N HN 0.208 nan 8.380 nan 0.000 0.502 268 V N 0.863 120.788 119.914 0.018 0.000 2.295 268 V HA -0.231 3.883 4.120 -0.010 0.000 0.246 268 V C 2.418 178.522 176.094 0.017 0.000 1.049 268 V CA 1.741 64.048 62.300 0.011 0.000 1.024 268 V CB -0.273 31.566 31.823 0.026 0.000 0.648 268 V HN 0.384 nan 8.190 nan 0.000 0.447 269 E N -0.272 119.946 120.200 0.030 0.000 2.051 269 E HA -0.263 4.081 4.350 -0.010 0.000 0.192 269 E C 2.139 178.678 176.600 -0.101 0.000 0.991 269 E CA 1.752 58.148 56.400 -0.008 0.000 0.799 269 E CB -0.164 29.578 29.700 0.070 0.000 0.748 269 E HN 0.505 nan 8.360 nan 0.000 0.449 270 I N 0.663 121.194 120.570 -0.064 0.000 2.394 270 I HA -0.184 3.980 4.170 -0.010 0.000 0.251 270 I C 2.011 178.091 176.117 -0.062 0.000 1.136 270 I CA 1.433 62.674 61.300 -0.099 0.000 1.425 270 I CB -0.261 37.738 38.000 -0.000 0.000 1.079 270 I HN 0.066 nan 8.210 nan 0.000 0.425 271 T N 0.380 114.921 114.554 -0.022 0.000 2.777 271 T HA -0.153 4.191 4.350 -0.010 0.000 0.266 271 T C 1.720 176.498 174.700 0.130 0.000 1.040 271 T CA 1.751 63.879 62.100 0.046 0.000 1.141 271 T CB -0.245 68.638 68.868 0.026 0.000 0.868 271 T HN 0.471 nan 8.240 nan 0.000 0.444 272 E N 0.686 120.926 120.200 0.067 0.000 2.150 272 E HA -0.002 4.342 4.350 -0.010 0.000 0.193 272 E C 2.163 178.784 176.600 0.035 0.000 0.985 272 E CA 0.646 57.084 56.400 0.064 0.000 0.814 272 E CB -0.209 29.507 29.700 0.026 0.000 0.752 272 E HN 0.423 nan 8.360 nan 0.000 0.466 273 L N 0.169 121.380 121.223 -0.020 0.000 2.109 273 L HA -0.166 4.168 4.340 -0.010 0.000 0.207 273 L C 2.495 179.437 176.870 0.121 0.000 1.086 273 L CA 0.575 55.419 54.840 0.007 0.000 0.760 273 L CB -0.290 41.704 42.059 -0.109 0.000 0.910 273 L HN 0.295 nan 8.230 nan 0.000 0.437 274 C N -0.048 119.304 119.300 0.086 0.000 2.440 274 C HA -0.119 4.335 4.460 -0.010 0.000 0.278 274 C C 2.729 177.889 174.990 0.284 0.000 1.295 274 C CA 0.400 59.483 59.018 0.109 0.000 1.738 274 C CB -0.546 27.155 27.740 -0.065 0.000 1.987 274 C HN 0.414 nan 8.230 nan 0.000 0.492 275 I N 0.451 121.209 120.570 0.312 0.000 2.179 275 I HA -0.269 3.895 4.170 -0.010 0.000 0.242 275 I C 2.684 178.859 176.117 0.098 0.000 1.088 275 I CA 1.562 63.009 61.300 0.244 0.000 1.357 275 I CB -0.654 37.455 38.000 0.181 0.000 1.051 275 I HN 0.451 nan 8.210 nan 0.000 0.409 276 Q N -0.131 119.688 119.800 0.031 0.000 2.135 276 Q HA -0.211 4.123 4.340 -0.010 0.000 0.204 276 Q C 1.653 177.537 176.000 -0.194 0.000 0.981 276 Q CA 1.171 56.913 55.803 -0.100 0.000 0.856 276 Q CB -0.141 28.494 28.738 -0.170 0.000 0.902 276 Q HN 0.602 nan 8.270 nan 0.000 0.425 277 H N -1.550 117.504 119.070 -0.026 0.000 2.547 277 H HA 0.130 4.680 4.556 -0.010 0.000 0.274 277 H C 0.963 176.264 175.328 -0.044 0.000 1.024 277 H CA 0.943 56.950 56.048 -0.069 0.000 1.155 277 H CB 0.709 30.383 29.762 -0.147 0.000 1.344 277 H HN 0.495 nan 8.280 nan 0.000 0.598 278 G N 0.386 109.227 108.800 0.068 0.000 2.168 278 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.197 278 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.197 278 G C -0.244 174.727 174.900 0.118 0.000 0.997 278 G CA -0.153 44.979 45.100 0.052 0.000 0.658 278 G HN 0.339 nan 8.290 nan 0.000 0.513 279 W N 2.633 123.915 121.300 -0.030 0.000 2.272 279 W HA 0.651 5.305 4.660 -0.009 0.000 0.318 279 W C 0.261 176.776 176.519 -0.006 0.000 1.255 279 W CA 0.086 57.419 57.345 -0.020 0.000 1.200 279 W CB 0.934 30.392 29.460 -0.002 0.000 1.170 279 W HN 0.040 nan 8.180 nan 0.000 0.549 280 T N 9.561 123.771 114.554 -0.572 0.000 2.739 280 T HA 0.186 4.530 4.350 -0.010 0.000 0.298 280 T C -2.117 171.832 174.700 -1.252 0.000 0.929 280 T CA -0.930 60.794 62.100 -0.627 0.000 1.014 280 T CB 0.311 68.962 68.868 -0.362 0.000 0.914 280 T HN 0.225 nan 8.240 nan 0.000 0.509 281 P HA 0.257 nan 4.420 nan 0.000 0.271 281 P C 0.473 177.373 177.300 -0.665 0.000 1.218 281 P CA -0.208 62.203 63.100 -1.148 0.000 0.780 281 P CB 0.963 32.384 31.700 -0.464 0.000 0.901 282 G N 1.607 110.165 108.800 -0.402 0.000 2.630 282 G HA2 0.256 4.210 3.960 -0.010 0.000 0.223 282 G HA3 0.256 4.210 3.960 -0.010 0.000 0.223 282 G C 0.390 175.008 174.900 -0.470 0.000 1.434 282 G CA -0.433 44.539 45.100 -0.213 0.000 1.057 282 G HN 0.694 nan 8.290 nan 0.000 0.570 283 N N -1.049 117.502 118.700 -0.248 0.000 2.193 283 N HA 0.172 4.906 4.740 -0.010 0.000 0.236 283 N C 0.420 175.927 175.510 -0.005 0.000 1.347 283 N CA 0.185 53.048 53.050 -0.313 0.000 0.812 283 N CB 0.226 38.570 38.487 -0.238 0.000 1.297 283 N HN 0.665 nan 8.380 nan 0.000 0.499 284 G N 0.512 109.414 108.800 0.170 0.000 2.535 284 G HA2 0.396 4.350 3.960 -0.010 0.000 0.303 284 G HA3 0.396 4.350 3.960 -0.010 0.000 0.303 284 G C 0.480 175.477 174.900 0.161 0.000 1.237 284 G CA -0.658 44.539 45.100 0.162 0.000 0.986 284 G HN 0.129 nan 8.290 nan 0.000 0.494 285 R N -1.239 119.240 120.500 -0.034 0.000 2.254 285 R HA 0.149 4.483 4.340 -0.010 0.000 0.195 285 R C -0.161 175.708 176.300 -0.719 0.000 0.957 285 R CA 0.590 56.481 56.100 -0.348 0.000 1.024 285 R CB 0.194 30.164 30.300 -0.551 0.000 0.952 285 R HN 0.377 nan 8.270 nan 0.000 0.484 286 F N 0.839 120.747 119.950 -0.070 0.000 2.623 286 F HA 0.265 4.786 4.527 -0.010 0.000 0.361 286 F C -0.721 175.025 175.800 -0.089 0.000 1.469 286 F CA -1.238 56.468 58.000 -0.490 0.000 1.126 286 F CB 0.552 39.104 39.000 -0.746 0.000 1.221 286 F HN -0.274 nan 8.300 nan 0.000 0.536 287 D N 1.603 122.159 120.400 0.260 0.000 2.316 287 D HA 0.185 4.819 4.640 -0.010 0.000 0.245 287 D C 0.192 176.735 176.300 0.406 0.000 1.171 287 D CA 0.088 54.308 54.000 0.367 0.000 0.856 287 D CB 2.118 43.193 40.800 0.458 0.000 1.090 287 D HN -0.061 nan 8.370 nan 0.000 0.476 288 V N 4.069 124.198 119.914 0.358 0.000 2.493 288 V HA -0.032 4.082 4.120 -0.010 0.000 0.292 288 V C 1.071 177.177 176.094 0.020 0.000 1.016 288 V CA -0.174 62.228 62.300 0.170 0.000 1.097 288 V CB 0.017 31.899 31.823 0.100 0.000 0.947 288 V HN 0.351 nan 8.190 nan 0.000 0.479 289 L N 8.541 129.682 121.223 -0.137 0.000 2.452 289 L HA 0.305 4.639 4.340 -0.010 0.000 0.267 289 L C -1.606 175.023 176.870 -0.402 0.000 1.188 289 L CA -1.240 53.363 54.840 -0.395 0.000 0.821 289 L CB 0.785 42.643 42.059 -0.336 0.000 1.102 289 L HN 0.486 nan 8.230 nan 0.000 0.470 290 P HA 0.233 nan 4.420 nan 0.000 0.278 290 P C -1.108 176.032 177.300 -0.267 0.000 1.258 290 P CA -0.566 62.283 63.100 -0.417 0.000 0.811 290 P CB 1.045 32.375 31.700 -0.616 0.000 1.063 291 L N 1.315 122.468 121.223 -0.117 0.000 2.326 291 L HA 0.274 4.608 4.340 -0.010 0.000 0.278 291 L C 0.390 177.231 176.870 -0.047 0.000 1.092 291 L CA -0.836 53.982 54.840 -0.037 0.000 0.810 291 L CB 0.512 42.613 42.059 0.069 0.000 1.153 291 L HN 0.217 nan 8.230 nan 0.000 0.439 292 L N 5.429 126.612 121.223 -0.067 0.000 2.313 292 L HA 0.433 4.767 4.340 -0.010 0.000 0.273 292 L C -0.463 176.313 176.870 -0.157 0.000 1.028 292 L CA 0.027 54.742 54.840 -0.209 0.000 0.871 292 L CB 0.650 42.548 42.059 -0.269 0.000 1.242 292 L HN 0.390 nan 8.230 nan 0.000 0.434 293 L N 3.711 124.887 121.223 -0.078 0.000 2.295 293 L HA 0.515 4.849 4.340 -0.010 0.000 0.285 293 L C 0.026 176.847 176.870 -0.081 0.000 1.035 293 L CA -0.392 54.437 54.840 -0.017 0.000 0.806 293 L CB 1.531 43.604 42.059 0.022 0.000 1.214 293 L HN 0.527 nan 8.230 nan 0.000 0.426 294 Q N 2.733 122.525 119.800 -0.014 0.000 2.322 294 Q HA 0.675 5.009 4.340 -0.010 0.000 0.265 294 Q C -1.109 174.845 176.000 -0.077 0.000 0.985 294 Q CA -0.586 55.206 55.803 -0.017 0.000 0.849 294 Q CB 2.127 30.989 28.738 0.207 0.000 1.274 294 Q HN 0.787 nan 8.270 nan 0.000 0.449 295 A N 5.002 127.710 122.820 -0.187 0.000 2.294 295 A HA 0.673 4.987 4.320 -0.010 0.000 0.330 295 A C -2.474 174.839 177.584 -0.452 0.000 1.133 295 A CA -1.857 49.888 52.037 -0.488 0.000 0.836 295 A CB 0.486 19.307 19.000 -0.299 0.000 1.190 295 A HN 0.632 nan 8.150 nan 0.000 0.492 296 P HA 0.024 nan 4.420 nan 0.000 0.258 296 P C -0.775 176.419 177.300 -0.176 0.000 1.172 296 P CA 0.918 63.811 63.100 -0.344 0.000 0.762 296 P CB 0.046 31.547 31.700 -0.332 0.000 0.764 297 D N 0.498 120.840 120.400 -0.097 0.000 2.772 297 D HA -0.170 4.464 4.640 -0.010 0.000 0.233 297 D C -0.088 176.186 176.300 -0.044 0.000 1.143 297 D CA 1.213 55.184 54.000 -0.048 0.000 0.700 297 D CB -0.576 40.202 40.800 -0.038 0.000 1.076 297 D HN 0.451 nan 8.370 nan 0.000 0.430 298 E N -0.100 120.068 120.200 -0.053 0.000 2.367 298 E HA 0.407 4.751 4.350 -0.010 0.000 0.273 298 E C -2.261 174.316 176.600 -0.038 0.000 0.903 298 E CA -1.516 54.854 56.400 -0.049 0.000 0.764 298 E CB 2.266 31.921 29.700 -0.076 0.000 1.252 298 E HN -0.051 nan 8.360 nan 0.000 0.446 299 P HA 0.219 nan 4.420 nan 0.000 0.274 299 P C -2.475 174.701 177.300 -0.206 0.000 1.231 299 P CA -1.295 61.765 63.100 -0.068 0.000 0.790 299 P CB -0.222 31.459 31.700 -0.031 0.000 0.951 300 P HA 0.107 nan 4.420 nan 0.000 0.267 300 P C -0.346 176.620 177.300 -0.557 0.000 1.205 300 P CA 0.507 63.184 63.100 -0.704 0.000 0.765 300 P CB 0.750 31.484 31.700 -1.609 0.000 0.828 301 E N 1.616 121.611 120.200 -0.342 0.000 2.191 301 E HA 0.344 4.688 4.350 -0.010 0.000 0.278 301 E C -0.468 175.909 176.600 -0.372 0.000 0.972 301 E CA -1.061 55.150 56.400 -0.316 0.000 0.804 301 E CB 1.249 30.841 29.700 -0.180 0.000 1.110 301 E HN 0.322 nan 8.360 nan 0.000 0.394 302 L N 3.384 124.309 121.223 -0.497 0.000 2.326 302 L HA 0.404 4.738 4.340 -0.010 0.000 0.278 302 L C -1.431 175.000 176.870 -0.733 0.000 1.092 302 L CA 0.324 54.907 54.840 -0.428 0.000 0.810 302 L CB 0.162 42.057 42.059 -0.273 0.000 1.153 302 L HN 0.415 nan 8.230 nan 0.000 0.439 303 F N 4.727 124.473 119.950 -0.341 0.000 2.574 303 F HA 0.464 4.986 4.527 -0.009 0.000 0.313 303 F C -0.714 174.854 175.800 -0.387 0.000 1.130 303 F CA -0.609 57.069 58.000 -0.536 0.000 0.936 303 F CB 1.545 39.975 39.000 -0.950 0.000 1.219 303 F HN 0.153 nan 8.300 nan 0.000 0.445 304 L N 4.550 125.692 121.223 -0.135 0.000 2.275 304 L HA 0.441 4.775 4.340 -0.010 0.000 0.288 304 L C -0.480 176.481 176.870 0.151 0.000 1.046 304 L CA -0.681 54.162 54.840 0.005 0.000 0.805 304 L CB 1.102 43.192 42.059 0.053 0.000 1.193 304 L HN 0.497 nan 8.230 nan 0.000 0.426 305 L N 5.469 126.799 121.223 0.178 0.000 2.361 305 L HA 0.243 4.577 4.340 -0.010 0.000 0.278 305 L C -1.927 175.048 176.870 0.175 0.000 1.113 305 L CA -1.703 53.284 54.840 0.245 0.000 0.849 305 L CB 0.441 42.580 42.059 0.134 0.000 1.155 305 L HN 0.313 nan 8.230 nan 0.000 0.452 306 P HA 0.041 nan 4.420 nan 0.000 0.263 306 P C -2.007 175.347 177.300 0.091 0.000 1.195 306 P CA -0.852 62.324 63.100 0.126 0.000 0.762 306 P CB 0.365 32.130 31.700 0.108 0.000 0.799 307 P HA -0.233 nan 4.420 nan 0.000 0.216 307 P C 1.324 178.660 177.300 0.059 0.000 1.150 307 P CA 1.359 64.504 63.100 0.076 0.000 0.843 307 P CB -0.180 31.567 31.700 0.078 0.000 0.787 308 E N -0.666 119.565 120.200 0.051 0.000 2.409 308 E HA -0.129 4.215 4.350 -0.010 0.000 0.198 308 E C 1.646 178.265 176.600 0.033 0.000 1.024 308 E CA 0.845 57.267 56.400 0.038 0.000 0.861 308 E CB -0.907 28.812 29.700 0.032 0.000 0.788 308 E HN 0.245 nan 8.360 nan 0.000 0.521 309 L N 1.101 122.346 121.223 0.037 0.000 2.249 309 L HA 0.100 4.434 4.340 -0.010 0.000 0.207 309 L C 0.821 177.711 176.870 0.033 0.000 1.090 309 L CA 0.518 55.375 54.840 0.028 0.000 0.802 309 L CB 0.243 42.315 42.059 0.022 0.000 0.947 309 L HN -0.059 nan 8.230 nan 0.000 0.453 310 V N 2.407 122.343 119.914 0.037 0.000 2.299 310 V HA 0.092 4.206 4.120 -0.010 0.000 0.255 310 V C 0.320 176.447 176.094 0.054 0.000 1.100 310 V CA -0.620 61.702 62.300 0.036 0.000 0.938 310 V CB 0.774 32.611 31.823 0.024 0.000 1.139 310 V HN 0.066 nan 8.190 nan 0.000 0.490 311 L N 5.481 126.740 121.223 0.060 0.000 2.410 311 L HA 0.370 4.704 4.340 -0.010 0.000 0.273 311 L C 0.241 177.155 176.870 0.073 0.000 1.144 311 L CA 0.848 55.720 54.840 0.053 0.000 0.863 311 L CB 0.254 42.341 42.059 0.048 0.000 1.140 311 L HN 0.648 nan 8.230 nan 0.000 0.463 312 E N 3.059 123.282 120.200 0.038 0.000 2.336 312 E HA 0.631 4.975 4.350 -0.010 0.000 0.267 312 E C -1.481 175.072 176.600 -0.078 0.000 0.906 312 E CA -1.024 55.395 56.400 0.033 0.000 0.781 312 E CB 2.443 32.189 29.700 0.076 0.000 1.261 312 E HN 0.358 nan 8.360 nan 0.000 0.436 313 V N 3.000 122.830 119.914 -0.140 0.000 2.483 313 V HA 0.330 4.444 4.120 -0.010 0.000 0.297 313 V C -2.338 173.673 176.094 -0.139 0.000 1.027 313 V CA -1.814 60.335 62.300 -0.252 0.000 0.855 313 V CB 1.538 32.947 31.823 -0.691 0.000 0.995 313 V HN 0.549 nan 8.190 nan 0.000 0.424 314 P HA 0.291 nan 4.420 nan 0.000 0.281 314 P C -0.808 176.488 177.300 -0.007 0.000 1.252 314 P CA -0.168 62.895 63.100 -0.062 0.000 0.778 314 P CB 1.114 32.790 31.700 -0.041 0.000 0.895 315 L N 3.852 125.105 121.223 0.049 0.000 2.290 315 L HA 0.403 4.737 4.340 -0.010 0.000 0.284 315 L C 1.151 178.172 176.870 0.253 0.000 1.078 315 L CA -0.115 54.820 54.840 0.158 0.000 0.815 315 L CB 0.397 42.610 42.059 0.257 0.000 1.162 315 L HN 0.514 nan 8.230 nan 0.000 0.435 316 E N 1.885 122.195 120.200 0.184 0.000 2.429 316 E HA 0.432 4.776 4.350 -0.010 0.000 0.276 316 E C -1.378 175.218 176.600 -0.007 0.000 0.953 316 E CA -0.965 55.552 56.400 0.194 0.000 0.787 316 E CB 2.249 32.043 29.700 0.157 0.000 1.307 316 E HN 0.467 nan 8.360 nan 0.000 0.458 317 H N 1.102 120.035 119.070 -0.228 0.000 2.529 317 H HA 0.264 4.814 4.556 -0.010 0.000 0.348 317 H C -1.815 173.228 175.328 -0.476 0.000 1.152 317 H CA -2.325 53.443 56.048 -0.467 0.000 1.202 317 H CB 2.146 31.547 29.762 -0.602 0.000 1.562 317 H HN 0.436 nan 8.280 nan 0.000 0.515 318 P HA -0.094 nan 4.420 nan 0.000 0.221 318 P C 0.914 178.070 177.300 -0.239 0.000 1.150 318 P CA 1.434 64.072 63.100 -0.771 0.000 0.800 318 P CB 0.533 31.693 31.700 -0.900 0.000 0.787 319 T N -3.916 110.670 114.554 0.053 0.000 3.028 319 T HA 0.181 4.525 4.350 -0.010 0.000 0.250 319 T C 0.994 175.661 174.700 -0.055 0.000 0.979 319 T CA -0.203 61.917 62.100 0.033 0.000 1.004 319 T CB -0.731 68.163 68.868 0.043 0.000 1.120 319 T HN -0.073 nan 8.240 nan 0.000 0.482 320 L N 3.500 124.606 121.223 -0.196 0.000 2.448 320 L HA 0.288 4.622 4.340 -0.010 0.000 0.278 320 L C 1.201 177.725 176.870 -0.578 0.000 1.201 320 L CA -0.539 53.907 54.840 -0.656 0.000 1.036 320 L CB 0.278 41.570 42.059 -1.278 0.000 1.325 320 L HN 0.269 nan 8.230 nan 0.000 0.441 321 E N 1.997 122.025 120.200 -0.287 0.000 2.171 321 E HA -0.260 4.084 4.350 -0.010 0.000 0.197 321 E C 1.693 178.272 176.600 -0.035 0.000 0.997 321 E CA 1.514 57.855 56.400 -0.099 0.000 0.810 321 E CB -0.319 29.390 29.700 0.016 0.000 0.738 321 E HN 0.790 nan 8.360 nan 0.000 0.467 322 W N -0.309 121.043 121.300 0.086 0.000 2.800 322 W HA 0.139 4.793 4.660 -0.010 0.000 0.249 322 W C 1.305 177.875 176.519 0.086 0.000 1.294 322 W CA -0.232 57.152 57.345 0.065 0.000 1.402 322 W CB -0.939 28.537 29.460 0.027 0.000 1.126 322 W HN -0.023 nan 8.180 nan 0.000 0.652 323 F N 2.964 122.699 119.950 -0.358 0.000 2.126 323 F HA -0.162 4.359 4.527 -0.010 0.000 0.299 323 F C 2.713 178.538 175.800 0.040 0.000 1.096 323 F CA 3.041 60.926 58.000 -0.191 0.000 1.255 323 F CB -0.492 38.269 39.000 -0.399 0.000 0.997 323 F HN -0.075 nan 8.300 nan 0.000 0.479 324 A N 0.066 123.029 122.820 0.238 0.000 1.940 324 A HA -0.135 4.179 4.320 -0.010 0.000 0.219 324 A C 2.286 179.938 177.584 0.112 0.000 1.176 324 A CA 1.600 53.744 52.037 0.178 0.000 0.631 324 A CB -1.445 17.633 19.000 0.131 0.000 0.814 324 A HN 0.444 nan 8.150 nan 0.000 0.446 325 A N -0.384 122.509 122.820 0.121 0.000 2.121 325 A HA 0.083 4.397 4.320 -0.010 0.000 0.218 325 A C 1.903 179.529 177.584 0.070 0.000 1.154 325 A CA 1.084 53.181 52.037 0.101 0.000 0.679 325 A CB -0.563 18.514 19.000 0.128 0.000 0.795 325 A HN 0.504 nan 8.150 nan 0.000 0.458 326 L N -1.107 120.135 121.223 0.031 0.000 2.456 326 L HA 0.031 4.365 4.340 -0.010 0.000 0.224 326 L C 1.770 178.664 176.870 0.040 0.000 1.148 326 L CA 0.575 55.409 54.840 -0.010 0.000 0.825 326 L CB -0.701 41.255 42.059 -0.170 0.000 0.937 326 L HN 0.566 nan 8.230 nan 0.000 0.450 327 G N 0.949 109.777 108.800 0.046 0.000 2.198 327 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.260 327 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.260 327 G C 0.158 175.074 174.900 0.026 0.000 1.025 327 G CA -0.009 45.128 45.100 0.061 0.000 0.769 327 G HN 0.263 nan 8.290 nan 0.000 0.507 328 L N -0.289 120.923 121.223 -0.020 0.000 2.418 328 L HA 0.780 5.114 4.340 -0.010 0.000 0.265 328 L C 1.089 177.749 176.870 -0.351 0.000 1.143 328 L CA -0.596 54.154 54.840 -0.150 0.000 0.809 328 L CB 0.954 43.036 42.059 0.038 0.000 1.124 328 L HN 0.577 nan 8.230 nan 0.000 0.456 329 R N 1.476 121.531 120.500 -0.743 0.000 2.716 329 R HA 0.504 4.838 4.340 -0.010 0.000 0.271 329 R C -2.174 174.033 176.300 -0.156 0.000 1.028 329 R CA -1.004 54.830 56.100 -0.443 0.000 0.883 329 R CB 1.795 31.785 30.300 -0.516 0.000 1.250 329 R HN 0.665 nan 8.270 nan 0.000 0.465 330 W N 1.631 122.864 121.300 -0.111 0.000 3.137 330 W HA 0.350 5.004 4.660 -0.011 0.000 0.324 330 W C -1.231 175.358 176.519 0.117 0.000 1.253 330 W CA -0.963 56.417 57.345 0.057 0.000 1.183 330 W CB 2.006 31.411 29.460 -0.091 0.000 1.424 330 W HN 0.690 nan 8.180 nan 0.000 0.566 331 Y N 0.964 121.166 120.300 -0.164 0.000 2.300 331 Y HA 0.567 5.111 4.550 -0.010 0.000 0.328 331 Y C 0.811 176.914 175.900 0.340 0.000 1.270 331 Y CA 0.067 58.169 58.100 0.002 0.000 1.352 331 Y CB 0.172 38.506 38.460 -0.210 0.000 1.286 331 Y HN 0.348 nan 8.280 nan 0.000 0.536 332 A N 1.901 124.981 122.820 0.433 0.000 1.898 332 A HA 0.031 4.345 4.320 -0.010 0.000 0.214 332 A C 0.635 178.553 177.584 0.556 0.000 1.183 332 A CA 0.529 52.852 52.037 0.476 0.000 0.622 332 A CB -0.383 18.765 19.000 0.246 0.000 0.824 332 A HN 0.664 nan 8.150 nan 0.000 0.444 333 L N 2.125 123.628 121.223 0.467 0.000 2.259 333 L HA 0.379 4.713 4.340 -0.010 0.000 0.288 333 L C -2.485 174.556 176.870 0.284 0.000 1.051 333 L CA -2.232 52.798 54.840 0.318 0.000 0.824 333 L CB 1.313 43.486 42.059 0.190 0.000 1.206 333 L HN 0.023 nan 8.230 nan 0.000 0.429 334 P HA 0.290 nan 4.420 nan 0.000 0.283 334 P C -1.333 175.886 177.300 -0.134 0.000 1.412 334 P CA -0.323 62.688 63.100 -0.148 0.000 0.912 334 P CB 1.188 32.390 31.700 -0.831 0.000 1.132 335 A N 4.742 127.490 122.820 -0.120 0.000 2.431 335 A HA 0.414 4.728 4.320 -0.010 0.000 0.318 335 A C -0.008 177.355 177.584 -0.367 0.000 1.330 335 A CA -0.669 51.221 52.037 -0.244 0.000 0.804 335 A CB 0.581 19.465 19.000 -0.193 0.000 1.135 335 A HN 0.305 nan 8.150 nan 0.000 0.483 336 V N 2.779 122.305 119.914 -0.647 0.000 2.585 336 V HA 0.237 4.351 4.120 -0.010 0.000 0.296 336 V C 1.214 176.896 176.094 -0.686 0.000 1.035 336 V CA 1.206 63.085 62.300 -0.702 0.000 1.084 336 V CB 1.038 32.262 31.823 -0.998 0.000 0.953 336 V HN 1.084 nan 8.190 nan 0.000 0.483 337 S N 1.312 116.820 115.700 -0.320 0.000 2.847 337 S HA 0.060 4.524 4.470 -0.010 0.000 0.254 337 S C 0.771 175.354 174.600 -0.029 0.000 1.039 337 S CA -0.038 58.061 58.200 -0.167 0.000 1.113 337 S CB -0.101 63.040 63.200 -0.100 0.000 1.092 337 S HN 0.806 nan 8.310 nan 0.000 0.620 338 N N 1.168 119.861 118.700 -0.011 0.000 2.203 338 N HA 0.294 5.028 4.740 -0.010 0.000 0.207 338 N C 0.005 175.573 175.510 0.097 0.000 1.130 338 N CA -0.299 52.782 53.050 0.053 0.000 0.861 338 N CB -0.247 38.276 38.487 0.059 0.000 1.005 338 N HN 0.382 nan 8.380 nan 0.000 0.507 339 M N 0.685 120.359 119.600 0.123 0.000 2.342 339 M HA 0.323 4.797 4.480 -0.010 0.000 0.332 339 M C -0.425 176.025 176.300 0.250 0.000 1.166 339 M CA -0.845 54.579 55.300 0.208 0.000 1.086 339 M CB 2.221 34.981 32.600 0.267 0.000 1.541 339 M HN 0.043 nan 8.290 nan 0.000 0.462 340 L N 3.141 124.504 121.223 0.232 0.000 2.295 340 L HA 0.489 4.823 4.340 -0.010 0.000 0.285 340 L C -1.243 175.767 176.870 0.233 0.000 1.035 340 L CA -0.914 54.054 54.840 0.213 0.000 0.806 340 L CB 1.048 43.188 42.059 0.135 0.000 1.214 340 L HN 0.582 nan 8.230 nan 0.000 0.426 341 L N 5.405 126.762 121.223 0.223 0.000 2.264 341 L HA 0.422 4.756 4.340 -0.010 0.000 0.289 341 L C -0.416 176.503 176.870 0.082 0.000 1.044 341 L CA 0.331 55.195 54.840 0.040 0.000 0.807 341 L CB 1.016 43.072 42.059 -0.005 0.000 1.192 341 L HN 0.631 nan 8.230 nan 0.000 0.425 342 E N 6.585 126.757 120.200 -0.047 0.000 2.145 342 E HA 0.390 4.734 4.350 -0.010 0.000 0.270 342 E C -1.556 174.988 176.600 -0.093 0.000 0.906 342 E CA -0.437 55.965 56.400 0.003 0.000 0.761 342 E CB 1.094 30.823 29.700 0.049 0.000 1.116 342 E HN 0.724 nan 8.360 nan 0.000 0.408 343 I N 2.683 123.207 120.570 -0.077 0.000 2.468 343 I HA 0.257 4.421 4.170 -0.010 0.000 0.285 343 I C 0.731 176.659 176.117 -0.315 0.000 1.039 343 I CA -0.690 60.425 61.300 -0.307 0.000 1.074 343 I CB 1.973 39.715 38.000 -0.430 0.000 1.228 343 I HN 0.793 nan 8.210 nan 0.000 0.436 344 G N 4.287 112.939 108.800 -0.247 0.000 2.390 344 G HA2 -0.109 3.845 3.960 -0.010 0.000 0.299 344 G HA3 -0.109 3.845 3.960 -0.010 0.000 0.299 344 G C 1.038 176.043 174.900 0.175 0.000 1.002 344 G CA 0.827 45.972 45.100 0.075 0.000 0.979 344 G HN 1.524 nan 8.290 nan 0.000 0.513 345 G N -1.931 106.928 108.800 0.097 0.000 2.253 345 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.251 345 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.251 345 G C 0.579 175.485 174.900 0.010 0.000 0.998 345 G CA 0.521 45.678 45.100 0.095 0.000 0.621 345 G HN 1.301 nan 8.290 nan 0.000 0.524 346 L N 0.803 121.982 121.223 -0.072 0.000 2.395 346 L HA 0.608 4.942 4.340 -0.010 0.000 0.269 346 L C 0.358 177.092 176.870 -0.227 0.000 1.133 346 L CA -0.361 54.331 54.840 -0.247 0.000 0.812 346 L CB 1.011 42.819 42.059 -0.418 0.000 1.125 346 L HN 0.208 nan 8.230 nan 0.000 0.452 347 E N 2.093 122.073 120.200 -0.366 0.000 2.210 347 E HA 0.403 4.747 4.350 -0.010 0.000 0.266 347 E C -1.557 174.798 176.600 -0.410 0.000 0.883 347 E CA -0.441 55.824 56.400 -0.226 0.000 0.761 347 E CB 1.921 31.556 29.700 -0.109 0.000 1.156 347 E HN 0.266 nan 8.360 nan 0.000 0.412 348 F N 3.197 123.135 119.950 -0.020 0.000 2.359 348 F HA 0.301 4.823 4.527 -0.009 0.000 0.370 348 F C -1.844 174.000 175.800 0.073 0.000 1.077 348 F CA -2.175 55.836 58.000 0.017 0.000 1.136 348 F CB 1.320 40.312 39.000 -0.015 0.000 1.387 348 F HN 0.359 nan 8.300 nan 0.000 0.468 349 P HA -0.108 nan 4.420 nan 0.000 0.221 349 P C 0.017 177.444 177.300 0.212 0.000 1.145 349 P CA 0.863 64.062 63.100 0.166 0.000 0.795 349 P CB 0.405 32.175 31.700 0.116 0.000 0.775 350 A N -0.260 122.729 122.820 0.283 0.000 2.363 350 A HA 0.711 5.025 4.320 -0.010 0.000 0.296 350 A C -0.320 177.503 177.584 0.397 0.000 1.237 350 A CA -0.304 51.929 52.037 0.325 0.000 0.773 350 A CB 0.567 19.759 19.000 0.320 0.000 1.153 350 A HN 0.009 nan 8.150 nan 0.000 0.473 351 A N 4.190 127.192 122.820 0.303 0.000 3.399 351 A HA 0.605 4.919 4.320 -0.010 0.000 0.262 351 A C -3.046 174.658 177.584 0.200 0.000 1.145 351 A CA -0.857 51.304 52.037 0.207 0.000 0.916 351 A CB 0.380 19.494 19.000 0.191 0.000 1.360 351 A HN 0.517 nan 8.150 nan 0.000 0.628 352 P HA 0.395 nan 4.420 nan 0.000 0.268 352 P C -0.710 176.546 177.300 -0.073 0.000 1.204 352 P CA 0.492 63.531 63.100 -0.102 0.000 0.768 352 P CB 0.212 31.824 31.700 -0.146 0.000 0.842 353 F N 0.067 119.917 119.950 -0.166 0.000 2.593 353 F HA 0.795 5.316 4.527 -0.010 0.000 0.320 353 F C -0.560 175.136 175.800 -0.173 0.000 1.060 353 F CA -1.193 56.715 58.000 -0.154 0.000 0.940 353 F CB 1.687 40.480 39.000 -0.345 0.000 1.268 353 F HN 0.412 nan 8.300 nan 0.000 0.475 354 S N 0.151 115.927 115.700 0.127 0.000 2.556 354 S HA 0.927 5.391 4.470 -0.010 0.000 0.271 354 S C -0.747 173.810 174.600 -0.073 0.000 1.135 354 S CA -0.175 58.036 58.200 0.018 0.000 0.858 354 S CB 1.451 64.742 63.200 0.151 0.000 1.114 354 S HN 1.456 nan 8.310 nan 0.000 0.468 355 G N 0.025 108.733 108.800 -0.154 0.000 3.324 355 G HA2 0.739 4.693 3.960 -0.010 0.000 0.188 355 G HA3 0.739 4.693 3.960 -0.010 0.000 0.188 355 G C -1.477 173.422 174.900 -0.002 0.000 1.384 355 G CA -0.216 44.710 45.100 -0.289 0.000 0.841 355 G HN 1.216 nan 8.290 nan 0.000 0.758 356 W N -1.630 119.662 121.300 -0.014 0.000 3.118 356 W HA 0.784 5.436 4.660 -0.013 0.000 0.328 356 W C -1.839 174.675 176.519 -0.008 0.000 1.239 356 W CA -2.067 55.289 57.345 0.019 0.000 1.176 356 W CB 0.438 29.951 29.460 0.088 0.000 1.433 356 W HN 0.387 nan 8.180 nan 0.000 0.562 357 Y N 2.816 123.305 120.300 0.316 0.000 2.397 357 Y HA 0.289 4.833 4.550 -0.009 0.000 0.335 357 Y C 0.841 176.809 175.900 0.114 0.000 1.213 357 Y CA -0.470 57.709 58.100 0.130 0.000 1.391 357 Y CB 1.167 39.624 38.460 -0.004 0.000 1.293 357 Y HN 0.468 nan 8.280 nan 0.000 0.557 358 M N 2.649 122.413 119.600 0.274 0.000 2.129 358 M HA 0.202 4.676 4.480 -0.010 0.000 0.348 358 M C 1.032 177.365 176.300 0.054 0.000 1.116 358 M CA -0.263 55.128 55.300 0.151 0.000 1.022 358 M CB 1.038 33.700 32.600 0.103 0.000 1.599 358 M HN 0.847 nan 8.290 nan 0.000 0.449 359 S N 1.600 117.287 115.700 -0.021 0.000 2.389 359 S HA -0.237 4.227 4.470 -0.010 0.000 0.231 359 S C 1.535 176.035 174.600 -0.166 0.000 1.052 359 S CA 2.374 60.490 58.200 -0.139 0.000 1.053 359 S CB -1.534 61.613 63.200 -0.088 0.000 0.886 359 S HN 0.927 nan 8.310 nan 0.000 0.456 360 T N -0.181 114.307 114.554 -0.111 0.000 2.881 360 T HA -0.046 4.298 4.350 -0.010 0.000 0.270 360 T C 1.650 176.231 174.700 -0.198 0.000 1.068 360 T CA 1.217 63.205 62.100 -0.186 0.000 1.131 360 T CB -0.468 68.249 68.868 -0.252 0.000 0.871 360 T HN 0.354 nan 8.240 nan 0.000 0.479 361 E N 0.989 121.097 120.200 -0.153 0.000 2.110 361 E HA 0.007 4.351 4.350 -0.010 0.000 0.193 361 E C 2.146 178.546 176.600 -0.333 0.000 0.988 361 E CA 0.949 57.264 56.400 -0.142 0.000 0.804 361 E CB -0.180 29.555 29.700 0.059 0.000 0.745 361 E HN 0.642 nan 8.360 nan 0.000 0.458 362 I N -0.188 120.063 120.570 -0.530 0.000 2.364 362 I HA -0.043 4.121 4.170 -0.010 0.000 0.241 362 I C 2.553 178.343 176.117 -0.546 0.000 1.082 362 I CA 0.955 61.750 61.300 -0.843 0.000 1.401 362 I CB -0.576 36.818 38.000 -1.009 0.000 1.126 362 I HN 0.046 nan 8.210 nan 0.000 0.429 363 G N 0.325 108.906 108.800 -0.366 0.000 2.422 363 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.218 363 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.218 363 G C 1.634 176.433 174.900 -0.168 0.000 1.146 363 G CA 1.551 46.521 45.100 -0.217 0.000 0.769 363 G HN 0.301 nan 8.290 nan 0.000 0.547 364 T N -0.007 114.432 114.554 -0.192 0.000 2.988 364 T HA 0.098 4.442 4.350 -0.010 0.000 0.240 364 T C 2.534 177.141 174.700 -0.155 0.000 1.014 364 T CA 0.314 62.318 62.100 -0.159 0.000 1.155 364 T CB 0.078 68.836 68.868 -0.183 0.000 0.872 364 T HN 0.021 nan 8.240 nan 0.000 0.440 365 R N 1.986 122.376 120.500 -0.183 0.000 2.051 365 R HA 0.159 4.493 4.340 -0.010 0.000 0.225 365 R C 2.212 178.412 176.300 -0.167 0.000 1.155 365 R CA 1.029 57.030 56.100 -0.165 0.000 0.945 365 R CB -1.213 28.997 30.300 -0.151 0.000 0.840 365 R HN 0.316 nan 8.270 nan 0.000 0.432 366 N N 1.089 119.646 118.700 -0.238 0.000 2.069 366 N HA -0.102 4.632 4.740 -0.010 0.000 0.191 366 N C 1.978 177.432 175.510 -0.094 0.000 1.031 366 N CA 1.173 54.079 53.050 -0.240 0.000 0.852 366 N CB -0.263 37.783 38.487 -0.735 0.000 1.018 366 N HN 0.194 nan 8.380 nan 0.000 0.423 367 L N -0.828 120.291 121.223 -0.173 0.000 2.249 367 L HA 0.083 4.417 4.340 -0.010 0.000 0.207 367 L C 1.496 178.395 176.870 0.048 0.000 1.090 367 L CA 0.405 55.234 54.840 -0.018 0.000 0.802 367 L CB 0.122 42.141 42.059 -0.066 0.000 0.947 367 L HN 0.155 nan 8.230 nan 0.000 0.453 368 C N -1.454 117.838 119.300 -0.015 0.000 2.912 368 C HA 0.160 4.614 4.460 -0.010 0.000 0.274 368 C C 0.738 175.719 174.990 -0.014 0.000 1.248 368 C CA -0.878 58.142 59.018 0.003 0.000 1.694 368 C CB -0.375 27.356 27.740 -0.014 0.000 2.024 368 C HN 0.298 nan 8.230 nan 0.000 0.605 369 D N 2.185 122.547 120.400 -0.065 0.000 2.455 369 D HA 0.082 4.716 4.640 -0.010 0.000 0.241 369 D C -1.447 174.830 176.300 -0.039 0.000 1.138 369 D CA -1.120 52.819 54.000 -0.102 0.000 0.877 369 D CB 0.676 41.270 40.800 -0.342 0.000 1.187 369 D HN 0.118 nan 8.370 nan 0.000 0.451 370 P HA -0.136 nan 4.420 nan 0.000 0.216 370 P C 0.682 178.074 177.300 0.152 0.000 1.150 370 P CA 1.211 64.391 63.100 0.133 0.000 0.837 370 P CB 0.034 31.831 31.700 0.161 0.000 0.786 371 H N -2.680 116.403 119.070 0.021 0.000 2.524 371 H HA 0.331 4.881 4.556 -0.010 0.000 0.280 371 H C 0.919 176.257 175.328 0.018 0.000 1.018 371 H CA 0.017 56.076 56.048 0.018 0.000 1.165 371 H CB -0.102 29.672 29.762 0.020 0.000 1.411 371 H HN -0.003 nan 8.280 nan 0.000 0.569 372 R N -0.201 120.202 120.500 -0.163 0.000 3.006 372 R HA 0.185 4.519 4.340 -0.010 0.000 0.150 372 R C 1.153 177.415 176.300 -0.064 0.000 1.285 372 R CA -0.718 55.312 56.100 -0.117 0.000 0.813 372 R CB -0.862 29.380 30.300 -0.097 0.000 1.582 372 R HN 0.102 nan 8.270 nan 0.000 0.441 373 Y N 1.598 121.915 120.300 0.028 0.000 2.421 373 Y HA -0.131 4.413 4.550 -0.010 0.000 0.292 373 Y C 0.738 176.666 175.900 0.046 0.000 1.136 373 Y CA 1.231 59.366 58.100 0.059 0.000 1.255 373 Y CB -0.274 38.258 38.460 0.119 0.000 0.991 373 Y HN 0.484 nan 8.280 nan 0.000 0.552 374 N N 0.605 119.395 118.700 0.149 0.000 2.686 374 N HA -0.230 4.504 4.740 -0.010 0.000 0.261 374 N C 0.293 175.882 175.510 0.132 0.000 1.001 374 N CA 0.847 53.963 53.050 0.111 0.000 0.764 374 N CB -1.345 37.192 38.487 0.082 0.000 0.898 374 N HN 0.666 nan 8.380 nan 0.000 0.544 375 I N -3.508 117.152 120.570 0.149 0.000 3.793 375 I HA 0.110 4.274 4.170 -0.010 0.000 0.315 375 I C 1.635 177.841 176.117 0.149 0.000 1.275 375 I CA -0.420 60.965 61.300 0.143 0.000 1.214 375 I CB -0.070 38.018 38.000 0.146 0.000 1.018 375 I HN 0.104 nan 8.210 nan 0.000 0.439 376 L N 1.882 123.198 121.223 0.155 0.000 1.990 376 L HA -0.250 4.084 4.340 -0.010 0.000 0.213 376 L C 2.598 179.645 176.870 0.295 0.000 1.072 376 L CA 2.313 57.271 54.840 0.197 0.000 0.755 376 L CB -0.809 41.336 42.059 0.145 0.000 0.889 376 L HN 0.498 nan 8.230 nan 0.000 0.432 377 E N -1.082 119.300 120.200 0.303 0.000 2.051 377 E HA -0.248 4.096 4.350 -0.010 0.000 0.192 377 E C 1.774 178.427 176.600 0.088 0.000 0.991 377 E CA 1.449 57.999 56.400 0.250 0.000 0.799 377 E CB -0.019 29.777 29.700 0.160 0.000 0.748 377 E HN 0.502 nan 8.360 nan 0.000 0.449 378 D N -0.110 120.333 120.400 0.072 0.000 2.123 378 D HA -0.152 4.482 4.640 -0.010 0.000 0.196 378 D C 1.990 178.292 176.300 0.004 0.000 0.992 378 D CA 1.013 55.020 54.000 0.013 0.000 0.833 378 D CB -0.154 40.660 40.800 0.023 0.000 0.954 378 D HN 0.121 nan 8.370 nan 0.000 0.455 379 V N 1.013 120.986 119.914 0.098 0.000 2.453 379 V HA -0.148 3.966 4.120 -0.010 0.000 0.247 379 V C 2.449 178.648 176.094 0.176 0.000 1.048 379 V CA 1.522 63.933 62.300 0.185 0.000 1.049 379 V CB -0.624 31.379 31.823 0.301 0.000 0.672 379 V HN 0.175 nan 8.190 nan 0.000 0.457 380 A N -0.116 122.810 122.820 0.177 0.000 1.933 380 A HA -0.141 4.173 4.320 -0.010 0.000 0.218 380 A C 2.377 179.952 177.584 -0.015 0.000 1.175 380 A CA 1.941 54.078 52.037 0.166 0.000 0.628 380 A CB -0.596 18.594 19.000 0.318 0.000 0.814 380 A HN 0.332 nan 8.150 nan 0.000 0.444 381 V N -0.811 119.042 119.914 -0.103 0.000 2.343 381 V HA -0.308 3.806 4.120 -0.010 0.000 0.247 381 V C 2.577 178.519 176.094 -0.254 0.000 1.051 381 V CA 2.041 64.232 62.300 -0.182 0.000 1.036 381 V CB -1.038 30.679 31.823 -0.178 0.000 0.654 381 V HN 0.707 nan 8.190 nan 0.000 0.451 382 C N -0.529 118.546 119.300 -0.375 0.000 2.432 382 C HA -0.067 4.387 4.460 -0.010 0.000 0.280 382 C C 2.633 177.180 174.990 -0.739 0.000 1.353 382 C CA 0.751 59.274 59.018 -0.826 0.000 1.766 382 C CB -1.036 25.842 27.740 -1.437 0.000 1.924 382 C HN 0.524 nan 8.230 nan 0.000 0.509 383 M N 0.051 119.534 119.600 -0.194 0.000 2.595 383 M HA 0.014 4.488 4.480 -0.010 0.000 0.248 383 M C 0.482 176.802 176.300 0.035 0.000 1.119 383 M CA 0.917 56.300 55.300 0.138 0.000 1.079 383 M CB -0.231 32.524 32.600 0.257 0.000 1.472 383 M HN 0.206 nan 8.290 nan 0.000 0.501 384 D N 1.381 121.737 120.400 -0.073 0.000 2.775 384 D HA -0.137 4.497 4.640 -0.010 0.000 0.235 384 D C -1.062 175.219 176.300 -0.032 0.000 1.120 384 D CA 0.492 54.451 54.000 -0.068 0.000 0.708 384 D CB -1.055 39.717 40.800 -0.046 0.000 1.084 384 D HN 0.273 nan 8.370 nan 0.000 0.434 385 L N 0.081 121.284 121.223 -0.033 0.000 2.360 385 L HA 0.398 4.732 4.340 -0.010 0.000 0.271 385 L C 0.836 177.644 176.870 -0.104 0.000 1.057 385 L CA -0.958 53.879 54.840 -0.006 0.000 0.803 385 L CB 1.023 43.141 42.059 0.098 0.000 1.207 385 L HN -0.048 nan 8.230 nan 0.000 0.445 386 D N 0.644 121.003 120.400 -0.067 0.000 2.383 386 D HA 0.001 4.635 4.640 -0.010 0.000 0.245 386 D C 1.093 177.206 176.300 -0.312 0.000 1.263 386 D CA -0.131 53.792 54.000 -0.127 0.000 0.936 386 D CB 0.745 41.527 40.800 -0.031 0.000 1.053 386 D HN 0.598 nan 8.370 nan 0.000 0.507 387 T N -0.085 114.112 114.554 -0.595 0.000 3.169 387 T HA 0.074 4.418 4.350 -0.010 0.000 0.250 387 T C 1.912 176.281 174.700 -0.552 0.000 1.111 387 T CA 0.584 61.949 62.100 -1.225 0.000 1.010 387 T CB -0.023 68.052 68.868 -1.323 0.000 0.984 387 T HN 0.287 nan 8.240 nan 0.000 0.537 388 R N 0.903 121.256 120.500 -0.245 0.000 2.073 388 R HA 0.194 4.528 4.340 -0.010 0.000 0.229 388 R C 1.627 177.949 176.300 0.037 0.000 1.120 388 R CA 1.492 57.542 56.100 -0.083 0.000 0.967 388 R CB -1.099 29.165 30.300 -0.060 0.000 0.862 388 R HN 0.519 nan 8.270 nan 0.000 0.436 389 T N -0.989 113.623 114.554 0.097 0.000 2.856 389 T HA 0.328 4.672 4.350 -0.010 0.000 0.283 389 T C 1.403 176.290 174.700 0.313 0.000 1.008 389 T CA 0.199 62.398 62.100 0.166 0.000 0.997 389 T CB 1.735 70.665 68.868 0.103 0.000 0.992 389 T HN 0.460 nan 8.240 nan 0.000 0.454 390 T N 0.883 115.582 114.554 0.242 0.000 2.867 390 T HA -0.103 4.241 4.350 -0.010 0.000 0.268 390 T C 2.108 176.859 174.700 0.085 0.000 1.057 390 T CA 1.497 63.694 62.100 0.163 0.000 1.136 390 T CB -0.653 68.252 68.868 0.061 0.000 0.874 390 T HN 0.654 nan 8.240 nan 0.000 0.466 391 S N 2.189 117.943 115.700 0.089 0.000 2.537 391 S HA -0.084 4.380 4.470 -0.010 0.000 0.240 391 S C 2.107 176.752 174.600 0.075 0.000 0.981 391 S CA 0.889 59.125 58.200 0.060 0.000 0.948 391 S CB -0.914 62.316 63.200 0.049 0.000 0.759 391 S HN 0.779 nan 8.310 nan 0.000 0.531 392 S N 1.602 117.383 115.700 0.135 0.000 2.527 392 S HA 0.241 4.705 4.470 -0.010 0.000 0.222 392 S C 0.911 175.589 174.600 0.129 0.000 0.985 392 S CA 0.148 58.436 58.200 0.146 0.000 0.921 392 S CB -0.958 62.364 63.200 0.205 0.000 0.772 392 S HN 0.621 nan 8.310 nan 0.000 0.529 393 L N 1.008 122.271 121.223 0.067 0.000 3.634 393 L HA -0.168 4.166 4.340 -0.010 0.000 0.423 393 L C 1.567 178.437 176.870 -0.001 0.000 1.253 393 L CA 0.615 55.434 54.840 -0.036 0.000 0.885 393 L CB -2.451 39.600 42.059 -0.014 0.000 1.789 393 L HN 0.729 nan 8.230 nan 0.000 0.904 394 W N -0.148 121.165 121.300 0.021 0.000 2.388 394 W HA -0.122 4.532 4.660 -0.010 0.000 0.294 394 W C 1.729 178.268 176.519 0.033 0.000 1.212 394 W CA 1.239 58.600 57.345 0.027 0.000 1.271 394 W CB -0.679 28.794 29.460 0.022 0.000 1.126 394 W HN 0.285 nan 8.180 nan 0.000 0.535 395 K N 1.126 121.123 120.400 -0.671 0.000 2.026 395 K HA -0.170 4.144 4.320 -0.010 0.000 0.208 395 K C 1.543 178.020 176.600 -0.206 0.000 1.048 395 K CA 2.408 58.348 56.287 -0.579 0.000 0.929 395 K CB -0.394 31.604 32.500 -0.837 0.000 0.713 395 K HN 0.031 nan 8.250 nan 0.000 0.439 396 D N 0.684 120.974 120.400 -0.183 0.000 2.117 396 D HA -0.139 4.495 4.640 -0.010 0.000 0.197 396 D C 1.688 177.980 176.300 -0.013 0.000 0.987 396 D CA 1.312 55.260 54.000 -0.087 0.000 0.829 396 D CB 0.007 40.762 40.800 -0.075 0.000 0.961 396 D HN 0.139 nan 8.370 nan 0.000 0.460 397 K N 0.445 120.863 120.400 0.029 0.000 2.057 397 K HA 0.001 4.315 4.320 -0.010 0.000 0.206 397 K C 2.191 178.856 176.600 0.108 0.000 1.050 397 K CA 1.126 57.459 56.287 0.078 0.000 0.935 397 K CB -0.128 32.438 32.500 0.111 0.000 0.715 397 K HN 0.087 nan 8.250 nan 0.000 0.439 398 A N 1.552 124.457 122.820 0.142 0.000 1.898 398 A HA -0.088 4.226 4.320 -0.010 0.000 0.216 398 A C 2.395 180.061 177.584 0.138 0.000 1.181 398 A CA 1.749 53.897 52.037 0.186 0.000 0.620 398 A CB -0.748 18.402 19.000 0.251 0.000 0.819 398 A HN 0.318 nan 8.150 nan 0.000 0.442 399 A N -0.529 122.333 122.820 0.070 0.000 1.940 399 A HA -0.032 4.282 4.320 -0.010 0.000 0.219 399 A C 2.233 179.832 177.584 0.025 0.000 1.176 399 A CA 1.872 53.926 52.037 0.029 0.000 0.631 399 A CB -0.926 18.056 19.000 -0.031 0.000 0.814 399 A HN 0.385 nan 8.150 nan 0.000 0.446 400 V N 0.266 120.201 119.914 0.035 0.000 2.295 400 V HA -0.197 3.917 4.120 -0.010 0.000 0.246 400 V C 2.515 178.642 176.094 0.055 0.000 1.049 400 V CA 2.112 64.437 62.300 0.042 0.000 1.024 400 V CB -0.679 31.175 31.823 0.052 0.000 0.648 400 V HN 0.516 nan 8.190 nan 0.000 0.447 401 E N -0.138 120.115 120.200 0.087 0.000 2.204 401 E HA -0.104 4.240 4.350 -0.010 0.000 0.194 401 E C 2.085 178.712 176.600 0.045 0.000 0.989 401 E CA 1.043 57.513 56.400 0.116 0.000 0.824 401 E CB -0.257 29.508 29.700 0.108 0.000 0.756 401 E HN 0.589 nan 8.360 nan 0.000 0.477 402 I N 1.380 121.994 120.570 0.074 0.000 2.252 402 I HA -0.225 3.939 4.170 -0.010 0.000 0.245 402 I C 2.085 178.177 176.117 -0.042 0.000 1.102 402 I CA 0.745 62.085 61.300 0.067 0.000 1.385 402 I CB -0.247 37.852 38.000 0.165 0.000 1.064 402 I HN 0.067 nan 8.210 nan 0.000 0.414 403 N N 0.488 119.168 118.700 -0.034 0.000 2.188 403 N HA -0.115 4.619 4.740 -0.010 0.000 0.184 403 N C 1.975 177.446 175.510 -0.065 0.000 1.018 403 N CA 1.158 54.175 53.050 -0.055 0.000 0.858 403 N CB 0.049 38.521 38.487 -0.026 0.000 0.989 403 N HN 0.164 nan 8.380 nan 0.000 0.426 404 V N 1.898 121.768 119.914 -0.074 0.000 2.343 404 V HA -0.202 3.912 4.120 -0.010 0.000 0.247 404 V C 2.524 178.483 176.094 -0.225 0.000 1.051 404 V CA 1.776 63.994 62.300 -0.136 0.000 1.036 404 V CB -0.827 30.895 31.823 -0.169 0.000 0.654 404 V HN 0.264 nan 8.190 nan 0.000 0.451 405 A N -0.178 122.456 122.820 -0.310 0.000 1.883 405 A HA -0.181 4.133 4.320 -0.010 0.000 0.217 405 A C 2.410 179.911 177.584 -0.138 0.000 1.186 405 A CA 2.229 54.031 52.037 -0.391 0.000 0.624 405 A CB -0.749 17.738 19.000 -0.855 0.000 0.822 405 A HN 0.330 nan 8.150 nan 0.000 0.444 406 V N -0.016 119.840 119.914 -0.098 0.000 2.261 406 V HA -0.278 3.836 4.120 -0.010 0.000 0.246 406 V C 2.599 178.700 176.094 0.010 0.000 1.047 406 V CA 2.091 64.375 62.300 -0.027 0.000 1.015 406 V CB -0.800 30.933 31.823 -0.150 0.000 0.642 406 V HN 0.573 nan 8.190 nan 0.000 0.446 407 L N -0.563 120.634 121.223 -0.043 0.000 2.017 407 L HA -0.241 4.093 4.340 -0.010 0.000 0.208 407 L C 2.622 179.512 176.870 0.034 0.000 1.073 407 L CA 2.267 57.099 54.840 -0.015 0.000 0.745 407 L CB -0.815 41.230 42.059 -0.022 0.000 0.894 407 L HN 0.492 nan 8.230 nan 0.000 0.432 408 H N -0.504 118.514 119.070 -0.086 0.000 2.353 408 H HA -0.141 4.409 4.556 -0.010 0.000 0.300 408 H C 2.329 177.633 175.328 -0.041 0.000 1.090 408 H CA 1.965 57.954 56.048 -0.099 0.000 1.327 408 H CB 0.043 29.680 29.762 -0.207 0.000 1.383 408 H HN 0.157 nan 8.280 nan 0.000 0.508 409 S N -0.555 115.096 115.700 -0.082 0.000 2.368 409 S HA -0.137 4.327 4.470 -0.010 0.000 0.224 409 S C 1.835 176.398 174.600 -0.062 0.000 1.029 409 S CA 1.227 59.368 58.200 -0.099 0.000 0.988 409 S CB -0.461 62.763 63.200 0.041 0.000 0.838 409 S HN 0.453 nan 8.310 nan 0.000 0.462 410 Y N 2.135 122.374 120.300 -0.101 0.000 2.242 410 Y HA -0.080 4.464 4.550 -0.011 0.000 0.291 410 Y C 2.655 178.503 175.900 -0.086 0.000 1.137 410 Y CA 0.893 58.957 58.100 -0.060 0.000 1.181 410 Y CB -0.553 37.898 38.460 -0.015 0.000 0.989 410 Y HN 0.310 nan 8.280 nan 0.000 0.527 411 Q N -0.835 118.986 119.800 0.035 0.000 2.119 411 Q HA -0.178 4.156 4.340 -0.010 0.000 0.201 411 Q C 2.192 178.128 176.000 -0.107 0.000 0.972 411 Q CA 1.408 57.187 55.803 -0.039 0.000 0.847 411 Q CB -0.369 28.340 28.738 -0.049 0.000 0.903 411 Q HN 0.396 nan 8.270 nan 0.000 0.433 412 L N 0.501 121.603 121.223 -0.203 0.000 2.027 412 L HA -0.055 4.279 4.340 -0.010 0.000 0.206 412 L C 2.002 178.786 176.870 -0.142 0.000 1.074 412 L CA 2.001 56.709 54.840 -0.220 0.000 0.745 412 L CB -0.616 41.226 42.059 -0.361 0.000 0.898 412 L HN 0.099 nan 8.230 nan 0.000 0.433 413 A N -1.173 121.560 122.820 -0.144 0.000 2.239 413 A HA -0.050 4.264 4.320 -0.010 0.000 0.209 413 A C 1.101 178.628 177.584 -0.094 0.000 1.171 413 A CA 0.563 52.523 52.037 -0.128 0.000 0.768 413 A CB -0.565 18.323 19.000 -0.186 0.000 0.790 413 A HN 0.537 nan 8.150 nan 0.000 0.478 414 K N -1.367 118.988 120.400 -0.075 0.000 3.125 414 K HA -0.122 4.192 4.320 -0.010 0.000 0.268 414 K C -0.805 175.774 176.600 -0.035 0.000 1.078 414 K CA 0.634 56.890 56.287 -0.052 0.000 0.775 414 K CB -2.181 30.288 32.500 -0.053 0.000 1.253 414 K HN 0.257 nan 8.250 nan 0.000 0.486 415 V N 1.201 121.111 119.914 -0.008 0.000 2.459 415 V HA 0.153 4.267 4.120 -0.010 0.000 0.295 415 V C 0.799 176.976 176.094 0.138 0.000 1.029 415 V CA -0.692 61.640 62.300 0.054 0.000 0.874 415 V CB 1.915 33.749 31.823 0.018 0.000 0.985 415 V HN 0.233 nan 8.190 nan 0.000 0.438 416 T N 6.390 120.985 114.554 0.069 0.000 2.905 416 T HA 0.342 4.686 4.350 -0.010 0.000 0.299 416 T C -0.259 174.507 174.700 0.110 0.000 1.024 416 T CA 0.948 63.026 62.100 -0.037 0.000 1.151 416 T CB -0.073 68.639 68.868 -0.259 0.000 0.987 416 T HN 0.563 nan 8.240 nan 0.000 0.535 417 I N 2.727 123.318 120.570 0.035 0.000 2.842 417 I HA 0.578 4.742 4.170 -0.010 0.000 0.297 417 I C -1.536 174.622 176.117 0.068 0.000 1.380 417 I CA -0.923 60.430 61.300 0.090 0.000 1.018 417 I CB 1.880 39.871 38.000 -0.014 0.000 1.311 417 I HN 0.441 nan 8.210 nan 0.000 0.439 418 V N 6.009 126.012 119.914 0.148 0.000 2.588 418 V HA 0.477 4.591 4.120 -0.010 0.000 0.304 418 V C -1.030 175.117 176.094 0.089 0.000 1.042 418 V CA -0.293 62.087 62.300 0.133 0.000 0.877 418 V CB 2.176 34.149 31.823 0.250 0.000 0.996 418 V HN 0.874 nan 8.190 nan 0.000 0.425 419 D N 4.150 124.576 120.400 0.044 0.000 2.358 419 D HA 0.152 4.786 4.640 -0.010 0.000 0.244 419 D C 1.329 177.616 176.300 -0.022 0.000 1.163 419 D CA 0.191 54.195 54.000 0.007 0.000 0.945 419 D CB 0.447 41.218 40.800 -0.049 0.000 1.152 419 D HN 0.738 nan 8.370 nan 0.000 0.451 420 H N 0.024 119.026 119.070 -0.113 0.000 2.456 420 H HA -0.157 4.393 4.556 -0.010 0.000 0.296 420 H C 0.930 176.153 175.328 -0.176 0.000 1.079 420 H CA 1.340 57.283 56.048 -0.175 0.000 1.322 420 H CB -0.536 29.067 29.762 -0.266 0.000 1.388 420 H HN 0.529 nan 8.280 nan 0.000 0.538 421 H N 1.068 119.952 119.070 -0.310 0.000 2.333 421 H HA 0.163 4.713 4.556 -0.010 0.000 0.302 421 H C 2.523 177.829 175.328 -0.036 0.000 1.075 421 H CA 1.277 57.233 56.048 -0.153 0.000 1.348 421 H CB -0.238 29.399 29.762 -0.209 0.000 1.393 421 H HN 0.514 nan 8.280 nan 0.000 0.509 422 A N 1.376 124.246 122.820 0.085 0.000 1.898 422 A HA -0.038 4.276 4.320 -0.010 0.000 0.216 422 A C 2.684 180.334 177.584 0.111 0.000 1.181 422 A CA 1.583 53.673 52.037 0.088 0.000 0.620 422 A CB -0.758 18.285 19.000 0.072 0.000 0.819 422 A HN 0.415 nan 8.150 nan 0.000 0.442 423 A N -0.061 122.823 122.820 0.107 0.000 1.877 423 A HA -0.131 4.183 4.320 -0.010 0.000 0.216 423 A C 2.468 180.141 177.584 0.149 0.000 1.186 423 A CA 2.690 54.807 52.037 0.132 0.000 0.620 423 A CB -1.490 17.576 19.000 0.110 0.000 0.822 423 A HN 0.761 nan 8.150 nan 0.000 0.443 424 T N -2.053 112.575 114.554 0.123 0.000 2.867 424 T HA 0.106 4.450 4.350 -0.010 0.000 0.268 424 T C 1.927 176.752 174.700 0.209 0.000 1.057 424 T CA 1.563 63.760 62.100 0.161 0.000 1.136 424 T CB -0.552 68.385 68.868 0.114 0.000 0.874 424 T HN 0.564 nan 8.240 nan 0.000 0.466 425 A N 2.426 125.344 122.820 0.164 0.000 1.902 425 A HA -0.043 4.271 4.320 -0.010 0.000 0.217 425 A C 2.774 180.444 177.584 0.145 0.000 1.181 425 A CA 2.312 54.435 52.037 0.143 0.000 0.623 425 A CB -1.190 17.877 19.000 0.112 0.000 0.818 425 A HN 0.746 nan 8.150 nan 0.000 0.443 426 S N -1.417 114.377 115.700 0.158 0.000 2.402 426 S HA -0.144 4.320 4.470 -0.010 0.000 0.229 426 S C 1.838 176.555 174.600 0.195 0.000 1.021 426 S CA 1.298 59.591 58.200 0.155 0.000 0.974 426 S CB -0.735 62.560 63.200 0.159 0.000 0.800 426 S HN 0.518 nan 8.310 nan 0.000 0.484 427 F N 1.794 121.801 119.950 0.095 0.000 2.234 427 F HA 0.032 4.553 4.527 -0.010 0.000 0.299 427 F C 2.321 178.203 175.800 0.137 0.000 1.087 427 F CA 1.216 59.285 58.000 0.116 0.000 1.340 427 F CB -0.173 38.876 39.000 0.081 0.000 1.031 427 F HN 0.112 nan 8.300 nan 0.000 0.500 428 M N 0.148 119.811 119.600 0.105 0.000 2.159 428 M HA -0.182 4.292 4.480 -0.010 0.000 0.263 428 M C 2.138 178.404 176.300 -0.056 0.000 1.063 428 M CA 1.485 56.793 55.300 0.013 0.000 1.110 428 M CB -1.141 31.515 32.600 0.093 0.000 1.374 428 M HN 0.060 nan 8.290 nan 0.000 0.411 429 K N -0.269 120.128 120.400 -0.005 0.000 2.057 429 K HA -0.190 4.124 4.320 -0.010 0.000 0.206 429 K C 1.971 178.540 176.600 -0.051 0.000 1.050 429 K CA 1.653 57.932 56.287 -0.012 0.000 0.935 429 K CB -0.582 31.936 32.500 0.029 0.000 0.715 429 K HN 0.369 nan 8.250 nan 0.000 0.439 430 H N 0.052 119.023 119.070 -0.164 0.000 2.352 430 H HA -0.024 4.525 4.556 -0.011 0.000 0.299 430 H C 1.642 176.796 175.328 -0.291 0.000 1.097 430 H CA 2.185 58.107 56.048 -0.210 0.000 1.311 430 H CB -0.164 29.444 29.762 -0.257 0.000 1.377 430 H HN 0.179 nan 8.280 nan 0.000 0.504 431 L N 0.042 120.952 121.223 -0.523 0.000 2.083 431 L HA -0.143 4.191 4.340 -0.010 0.000 0.209 431 L C 2.661 179.359 176.870 -0.288 0.000 1.083 431 L CA 1.801 56.362 54.840 -0.465 0.000 0.752 431 L CB -0.474 41.374 42.059 -0.352 0.000 0.899 431 L HN 0.477 nan 8.230 nan 0.000 0.433 432 E N 0.365 120.444 120.200 -0.201 0.000 2.051 432 E HA -0.225 4.119 4.350 -0.010 0.000 0.192 432 E C 1.923 178.445 176.600 -0.131 0.000 0.991 432 E CA 1.266 57.589 56.400 -0.128 0.000 0.799 432 E CB 0.128 29.779 29.700 -0.081 0.000 0.748 432 E HN 0.443 nan 8.360 nan 0.000 0.449 433 N N 0.900 119.512 118.700 -0.147 0.000 2.069 433 N HA -0.161 4.573 4.740 -0.010 0.000 0.191 433 N C 1.646 177.072 175.510 -0.140 0.000 1.031 433 N CA 1.136 54.120 53.050 -0.110 0.000 0.852 433 N CB -0.286 38.163 38.487 -0.065 0.000 1.018 433 N HN 0.244 nan 8.380 nan 0.000 0.423 434 E N 0.650 120.687 120.200 -0.271 0.000 2.150 434 E HA -0.156 4.188 4.350 -0.010 0.000 0.193 434 E C 1.879 178.383 176.600 -0.159 0.000 0.985 434 E CA 0.588 56.835 56.400 -0.256 0.000 0.814 434 E CB -0.117 29.320 29.700 -0.438 0.000 0.752 434 E HN 0.324 nan 8.360 nan 0.000 0.466 435 Q N 1.410 121.122 119.800 -0.147 0.000 2.084 435 Q HA -0.110 4.224 4.340 -0.010 0.000 0.202 435 Q C 1.797 177.751 176.000 -0.077 0.000 0.978 435 Q CA 1.632 57.377 55.803 -0.097 0.000 0.844 435 Q CB 0.032 28.718 28.738 -0.087 0.000 0.898 435 Q HN 0.125 nan 8.270 nan 0.000 0.426 436 K N -0.920 119.436 120.400 -0.073 0.000 2.103 436 K HA 0.037 4.351 4.320 -0.010 0.000 0.204 436 K C 1.951 178.523 176.600 -0.045 0.000 1.052 436 K CA 0.886 57.141 56.287 -0.053 0.000 0.945 436 K CB -0.060 32.412 32.500 -0.045 0.000 0.722 436 K HN 0.226 nan 8.250 nan 0.000 0.443 437 A N 1.397 124.190 122.820 -0.046 0.000 1.874 437 A HA -0.054 4.260 4.320 -0.010 0.000 0.214 437 A C 1.785 179.349 177.584 -0.033 0.000 1.189 437 A CA 1.051 53.073 52.037 -0.025 0.000 0.615 437 A CB 0.009 19.011 19.000 0.004 0.000 0.830 437 A HN 0.158 nan 8.150 nan 0.000 0.443 438 R N -2.388 118.080 120.500 -0.054 0.000 2.531 438 R HA 0.280 4.614 4.340 -0.010 0.000 0.316 438 R C 0.802 177.068 176.300 -0.057 0.000 0.955 438 R CA 0.494 56.564 56.100 -0.050 0.000 1.120 438 R CB 0.682 30.950 30.300 -0.054 0.000 1.361 438 R HN 0.692 nan 8.270 nan 0.000 0.534 439 G N 0.979 109.739 108.800 -0.067 0.000 2.160 439 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.244 439 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.244 439 G C 0.191 175.060 174.900 -0.051 0.000 1.022 439 G CA 0.062 45.115 45.100 -0.078 0.000 0.741 439 G HN 0.722 nan 8.290 nan 0.000 0.508 440 G N -2.453 106.329 108.800 -0.030 0.000 2.320 440 G HA2 0.559 4.513 3.960 -0.010 0.000 0.297 440 G HA3 0.559 4.513 3.960 -0.010 0.000 0.297 440 G C -0.907 174.007 174.900 0.022 0.000 1.344 440 G CA 0.347 45.468 45.100 0.034 0.000 0.851 440 G HN 1.916 nan 8.290 nan 0.000 0.567 441 C N 1.946 121.291 119.300 0.076 0.000 2.928 441 C HA 0.676 5.130 4.460 -0.010 0.000 0.396 441 C C -2.601 172.343 174.990 -0.076 0.000 1.052 441 C CA -1.110 57.891 59.018 -0.030 0.000 1.251 441 C CB 1.306 28.970 27.740 -0.127 0.000 1.684 441 C HN 0.692 nan 8.230 nan 0.000 0.501 442 P HA 0.395 nan 4.420 nan 0.000 0.271 442 P C -0.640 176.528 177.300 -0.219 0.000 1.233 442 P CA 0.609 63.250 63.100 -0.765 0.000 0.764 442 P CB 1.023 32.064 31.700 -1.098 0.000 0.825 443 A N 2.901 125.681 122.820 -0.067 0.000 2.455 443 A HA 0.408 4.722 4.320 -0.010 0.000 0.300 443 A C -0.949 176.695 177.584 0.099 0.000 1.040 443 A CA -0.573 51.522 52.037 0.096 0.000 0.697 443 A CB 1.290 20.469 19.000 0.299 0.000 1.265 443 A HN 0.443 nan 8.150 nan 0.000 0.407 444 D N 2.103 122.550 120.400 0.078 0.000 2.467 444 D HA 0.117 4.751 4.640 -0.010 0.000 0.220 444 D C 0.818 177.247 176.300 0.216 0.000 1.103 444 D CA -0.467 53.617 54.000 0.139 0.000 0.886 444 D CB 0.371 41.207 40.800 0.060 0.000 1.025 444 D HN 0.620 nan 8.370 nan 0.000 0.514 445 W N 4.308 125.653 121.300 0.075 0.000 2.304 445 W HA -0.318 4.336 4.660 -0.010 0.000 0.315 445 W C 1.959 178.505 176.519 0.046 0.000 1.233 445 W CA 2.422 59.793 57.345 0.044 0.000 1.261 445 W CB 0.007 29.471 29.460 0.007 0.000 1.150 445 W HN 0.556 nan 8.180 nan 0.000 0.494 446 A N -1.283 121.806 122.820 0.448 0.000 2.024 446 A HA -0.203 4.111 4.320 -0.010 0.000 0.220 446 A C 1.463 179.069 177.584 0.036 0.000 1.164 446 A CA 1.681 53.885 52.037 0.279 0.000 0.643 446 A CB -1.237 17.957 19.000 0.323 0.000 0.806 446 A HN 0.555 nan 8.150 nan 0.000 0.451 447 W N -1.037 120.215 121.300 -0.079 0.000 2.762 447 W HA 0.216 4.870 4.660 -0.010 0.000 0.265 447 W C 1.842 178.232 176.519 -0.214 0.000 1.263 447 W CA -0.158 57.117 57.345 -0.118 0.000 1.411 447 W CB -0.010 29.408 29.460 -0.070 0.000 1.065 447 W HN 0.123 nan 8.180 nan 0.000 0.609 448 I N -0.074 120.438 120.570 -0.096 0.000 2.286 448 I HA -0.080 4.084 4.170 -0.010 0.000 0.245 448 I C 0.694 176.601 176.117 -0.351 0.000 1.104 448 I CA 0.834 61.947 61.300 -0.311 0.000 1.397 448 I CB -1.484 36.256 38.000 -0.434 0.000 1.072 448 I HN -0.410 nan 8.210 nan 0.000 0.417 449 V N 4.909 124.525 119.914 -0.497 0.000 2.521 449 V HA 0.069 4.183 4.120 -0.010 0.000 0.286 449 V C -1.692 174.214 176.094 -0.314 0.000 1.034 449 V CA -1.030 60.969 62.300 -0.500 0.000 1.045 449 V CB 0.148 31.420 31.823 -0.918 0.000 0.974 449 V HN 0.185 nan 8.190 nan 0.000 0.480 450 P HA 0.135 nan 4.420 nan 0.000 0.269 450 P C -1.983 175.180 177.300 -0.229 0.000 1.215 450 P CA -1.365 61.606 63.100 -0.216 0.000 0.780 450 P CB 0.271 31.847 31.700 -0.206 0.000 0.898 451 P HA -0.034 nan 4.420 nan 0.000 0.225 451 P C 0.539 177.720 177.300 -0.199 0.000 1.148 451 P CA 1.273 64.247 63.100 -0.210 0.000 0.779 451 P CB 0.041 31.616 31.700 -0.210 0.000 0.780 452 I N -6.785 113.626 120.570 -0.265 0.000 2.730 452 I HA 0.460 4.624 4.170 -0.010 0.000 0.298 452 I C -0.207 175.768 176.117 -0.237 0.000 1.089 452 I CA -1.213 59.944 61.300 -0.239 0.000 1.041 452 I CB 2.134 39.977 38.000 -0.262 0.000 1.235 452 I HN -0.382 nan 8.210 nan 0.000 0.423 453 S N 2.421 118.045 115.700 -0.127 0.000 3.641 453 S HA -0.187 4.277 4.470 -0.010 0.000 0.346 453 S C 1.353 175.913 174.600 -0.068 0.000 1.074 453 S CA 0.790 58.956 58.200 -0.056 0.000 1.026 453 S CB -1.725 61.510 63.200 0.058 0.000 0.908 453 S HN 1.277 nan 8.310 nan 0.000 0.479 454 G N 2.449 111.188 108.800 -0.102 0.000 2.631 454 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.219 454 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.219 454 G C 1.499 176.270 174.900 -0.216 0.000 1.214 454 G CA 1.634 46.697 45.100 -0.062 0.000 0.785 454 G HN 1.326 nan 8.290 nan 0.000 0.596 455 S N 0.402 115.662 115.700 -0.733 0.000 2.500 455 S HA 0.104 4.568 4.470 -0.010 0.000 0.239 455 S C 2.132 176.638 174.600 -0.157 0.000 0.989 455 S CA 0.885 58.486 58.200 -0.998 0.000 0.951 455 S CB -0.251 62.266 63.200 -1.140 0.000 0.759 455 S HN 0.329 nan 8.310 nan 0.000 0.523 456 L N 1.899 123.099 121.223 -0.038 0.000 2.554 456 L HA 0.128 4.462 4.340 -0.010 0.000 0.226 456 L C 1.228 178.227 176.870 0.214 0.000 1.137 456 L CA 0.530 55.442 54.840 0.121 0.000 0.863 456 L CB -0.922 41.240 42.059 0.172 0.000 0.985 456 L HN 0.488 nan 8.230 nan 0.000 0.451 457 T N -4.393 110.274 114.554 0.189 0.000 2.925 457 T HA 0.317 4.661 4.350 -0.010 0.000 0.285 457 T C -1.700 173.176 174.700 0.293 0.000 1.021 457 T CA -2.031 60.203 62.100 0.222 0.000 1.042 457 T CB 1.947 70.900 68.868 0.141 0.000 1.037 457 T HN -0.208 nan 8.240 nan 0.000 0.481 458 P HA -0.100 nan 4.420 nan 0.000 0.218 458 P C 1.861 179.367 177.300 0.343 0.000 1.149 458 P CA 1.170 64.470 63.100 0.333 0.000 0.817 458 P CB -0.362 31.475 31.700 0.228 0.000 0.785 459 V N -3.554 116.511 119.914 0.251 0.000 2.594 459 V HA -0.212 3.902 4.120 -0.010 0.000 0.253 459 V C 2.354 178.549 176.094 0.169 0.000 1.069 459 V CA 1.358 63.778 62.300 0.201 0.000 1.082 459 V CB -2.248 29.630 31.823 0.091 0.000 0.680 459 V HN -0.119 nan 8.190 nan 0.000 0.469 460 F N 1.929 121.866 119.950 -0.023 0.000 2.126 460 F HA -0.139 4.382 4.527 -0.010 0.000 0.299 460 F C 2.435 178.346 175.800 0.185 0.000 1.096 460 F CA 2.193 60.187 58.000 -0.010 0.000 1.255 460 F CB -0.318 38.538 39.000 -0.240 0.000 0.997 460 F HN 0.295 nan 8.300 nan 0.000 0.479 461 H N -0.859 118.562 119.070 0.585 0.000 2.533 461 H HA 0.104 4.654 4.556 -0.010 0.000 0.271 461 H C 0.208 175.787 175.328 0.418 0.000 1.000 461 H CA 0.222 56.563 56.048 0.487 0.000 1.149 461 H CB -0.238 29.777 29.762 0.422 0.000 1.375 461 H HN 0.257 nan 8.280 nan 0.000 0.582 462 Q N 1.848 121.927 119.800 0.465 0.000 2.325 462 Q HA 0.176 4.510 4.340 -0.010 0.000 0.262 462 Q C -0.627 175.607 176.000 0.389 0.000 0.968 462 Q CA -0.476 55.553 55.803 0.376 0.000 0.877 462 Q CB 0.941 29.868 28.738 0.314 0.000 1.253 462 Q HN 0.226 nan 8.270 nan 0.000 0.448 463 E N 3.457 123.833 120.200 0.294 0.000 2.383 463 E HA 0.301 4.645 4.350 -0.010 0.000 0.264 463 E C -0.456 176.278 176.600 0.224 0.000 1.050 463 E CA 0.233 56.764 56.400 0.217 0.000 0.896 463 E CB 0.864 30.675 29.700 0.185 0.000 0.982 463 E HN 0.603 nan 8.360 nan 0.000 0.424 464 M N 1.133 120.868 119.600 0.224 0.000 2.631 464 M HA 0.442 4.916 4.480 -0.010 0.000 0.288 464 M C -1.217 175.200 176.300 0.196 0.000 1.260 464 M CA -1.066 54.374 55.300 0.234 0.000 0.842 464 M CB 2.378 35.168 32.600 0.317 0.000 1.743 464 M HN 0.144 nan 8.290 nan 0.000 0.461 465 V N 1.098 121.141 119.914 0.214 0.000 2.487 465 V HA 0.402 4.516 4.120 -0.010 0.000 0.298 465 V C -0.818 175.425 176.094 0.248 0.000 1.028 465 V CA -0.757 61.701 62.300 0.264 0.000 0.860 465 V CB 1.672 33.703 31.823 0.347 0.000 0.991 465 V HN 0.876 nan 8.190 nan 0.000 0.427 466 N N 3.664 122.500 118.700 0.227 0.000 2.408 466 N HA 0.672 5.406 4.740 -0.010 0.000 0.280 466 N C -1.607 174.045 175.510 0.236 0.000 1.002 466 N CA -0.392 52.723 53.050 0.108 0.000 0.907 466 N CB 1.388 39.939 38.487 0.107 0.000 1.161 466 N HN 0.737 nan 8.380 nan 0.000 0.488 467 Y N 0.998 121.352 120.300 0.090 0.000 2.656 467 Y HA 0.431 4.974 4.550 -0.011 0.000 0.334 467 Y C -1.821 174.157 175.900 0.130 0.000 1.179 467 Y CA -1.422 56.745 58.100 0.112 0.000 1.050 467 Y CB 0.689 39.206 38.460 0.095 0.000 1.308 467 Y HN 0.300 nan 8.280 nan 0.000 0.456 468 F N 3.594 123.649 119.950 0.175 0.000 2.361 468 F HA 0.715 5.237 4.527 -0.009 0.000 0.364 468 F C -1.342 174.527 175.800 0.115 0.000 1.120 468 F CA -0.597 57.450 58.000 0.078 0.000 1.102 468 F CB 0.386 39.419 39.000 0.055 0.000 1.183 468 F HN 0.497 nan 8.300 nan 0.000 0.476 469 L N 4.413 125.428 121.223 -0.346 0.000 2.334 469 L HA 0.577 4.911 4.340 -0.010 0.000 0.270 469 L C -0.198 176.329 176.870 -0.571 0.000 1.018 469 L CA -0.990 53.713 54.840 -0.228 0.000 0.811 469 L CB 1.957 43.948 42.059 -0.113 0.000 1.271 469 L HN 0.531 nan 8.230 nan 0.000 0.443 470 S N 0.812 116.374 115.700 -0.229 0.000 2.526 470 S HA 0.616 5.080 4.470 -0.010 0.000 0.293 470 S C -2.632 171.927 174.600 -0.068 0.000 1.092 470 S CA -1.484 56.610 58.200 -0.177 0.000 0.980 470 S CB 1.980 65.220 63.200 0.066 0.000 1.048 470 S HN 0.202 nan 8.310 nan 0.000 0.483 471 P HA 0.365 nan 4.420 nan 0.000 0.267 471 P C -1.232 175.844 177.300 -0.375 0.000 1.201 471 P CA 0.104 63.068 63.100 -0.226 0.000 0.775 471 P CB 0.471 32.010 31.700 -0.267 0.000 0.854 472 A N 1.458 124.035 122.820 -0.405 0.000 2.610 472 A HA 0.687 5.001 4.320 -0.010 0.000 0.291 472 A C -1.701 175.626 177.584 -0.428 0.000 1.086 472 A CA -0.496 51.266 52.037 -0.458 0.000 0.677 472 A CB 0.800 19.455 19.000 -0.575 0.000 1.278 472 A HN 0.339 nan 8.150 nan 0.000 0.414 473 F N 0.837 120.689 119.950 -0.163 0.000 2.427 473 F HA 0.664 5.184 4.527 -0.011 0.000 0.346 473 F C 0.856 176.601 175.800 -0.092 0.000 1.120 473 F CA -0.036 57.892 58.000 -0.120 0.000 1.033 473 F CB 1.902 40.775 39.000 -0.212 0.000 1.126 473 F HN 0.542 nan 8.300 nan 0.000 0.462 474 R N 2.044 122.632 120.500 0.148 0.000 2.854 474 R HA 0.466 4.800 4.340 -0.010 0.000 0.271 474 R C -1.395 174.941 176.300 0.059 0.000 0.994 474 R CA -1.102 55.043 56.100 0.076 0.000 0.945 474 R CB 1.891 32.282 30.300 0.153 0.000 1.194 474 R HN 0.531 nan 8.270 nan 0.000 0.476 475 Y N 1.156 121.550 120.300 0.157 0.000 2.314 475 Y HA 0.148 4.692 4.550 -0.009 0.000 0.334 475 Y C 0.648 176.558 175.900 0.017 0.000 1.266 475 Y CA 0.046 58.215 58.100 0.114 0.000 1.391 475 Y CB 1.035 39.602 38.460 0.177 0.000 1.306 475 Y HN 0.441 nan 8.280 nan 0.000 0.558 476 Q N 0.876 120.751 119.800 0.125 0.000 2.456 476 Q HA 0.609 4.943 4.340 -0.010 0.000 0.284 476 Q C -3.077 172.837 176.000 -0.144 0.000 1.061 476 Q CA -2.444 53.351 55.803 -0.013 0.000 0.799 476 Q CB 1.602 30.340 28.738 0.000 0.000 1.445 476 Q HN 0.312 nan 8.270 nan 0.000 0.411 477 P HA 0.104 nan 4.420 nan 0.000 0.269 477 P C -0.984 176.062 177.300 -0.423 0.000 1.215 477 P CA -0.123 62.790 63.100 -0.312 0.000 0.780 477 P CB 0.408 31.950 31.700 -0.263 0.000 0.898 478 D N 2.793 122.805 120.400 -0.646 0.000 2.414 478 D HA -0.004 4.630 4.640 -0.010 0.000 0.242 478 D C -1.036 174.659 176.300 -1.007 0.000 1.129 478 D CA -0.855 52.498 54.000 -1.078 0.000 0.885 478 D CB 0.392 40.049 40.800 -1.906 0.000 1.198 478 D HN 0.290 nan 8.370 nan 0.000 0.437 479 P HA -0.112 nan 4.420 nan 0.000 0.221 479 P C 0.362 177.322 177.300 -0.567 0.000 1.145 479 P CA 0.987 63.678 63.100 -0.681 0.000 0.795 479 P CB 0.104 31.333 31.700 -0.784 0.000 0.775 480 W N 0.000 120.883 121.300 -0.695 0.000 2.388 480 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 480 W CA 0.000 57.113 57.345 -0.387 0.000 1.226 480 W CB 0.000 29.244 29.460 -0.360 0.000 1.126 480 W HN 0.000 nan 8.180 nan 0.000 0.535