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 1igs_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYLKGWLKD VVQLSLRRPS FRASRQRPII SLNERILEFN KRNITAIIAE DATA SEQUENCE YKRKSPSGLD VERDPIEYSK FMERYAVGLS ILTEEKYFNG SYETLRKIAS DATA SEQUENCE SVSIPILMKD FIVKESQIDD AYNLGADTVL LIVKILTERE LESLLEYARS DATA SEQUENCE YGMEPLIEIN DENDLDIALR IGARFIGINS RDLETLEINK ENQRKLISMI DATA SEQUENCE PSNVVKVAES GISERNEIEE LRKLGVNAFL IGSSLMRNPE KIKEFIL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.100 63.100 0.000 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 R N -0.824 119.679 120.500 0.004 0.000 2.580 3 R HA 0.400 4.742 4.340 0.004 0.000 0.267 3 R C -0.491 175.830 176.300 0.035 0.000 1.125 3 R CA -0.574 55.545 56.100 0.032 0.000 1.188 3 R CB 0.121 30.436 30.300 0.024 0.000 1.155 3 R HN 0.519 nan 8.270 nan 0.000 0.586 4 Y N 1.414 121.699 120.300 -0.026 0.000 2.465 4 Y HA 0.212 4.764 4.550 0.003 0.000 0.331 4 Y C -0.827 175.050 175.900 -0.039 0.000 1.102 4 Y CA 0.409 58.492 58.100 -0.028 0.000 1.358 4 Y CB 0.174 38.621 38.460 -0.021 0.000 1.213 4 Y HN 0.280 nan 8.280 nan 0.000 0.525 5 L N 6.350 127.157 121.223 -0.694 0.000 2.376 5 L HA 0.614 4.957 4.340 0.004 0.000 0.258 5 L C -0.954 175.529 176.870 -0.645 0.000 1.013 5 L CA -1.172 53.348 54.840 -0.533 0.000 0.822 5 L CB 2.660 44.525 42.059 -0.325 0.000 1.388 5 L HN 0.541 nan 8.230 nan 0.000 0.413 6 K N -0.269 119.888 120.400 -0.406 0.000 2.409 6 K HA 0.833 5.155 4.320 0.004 0.000 0.252 6 K C -0.076 176.409 176.600 -0.191 0.000 1.036 6 K CA -0.512 55.611 56.287 -0.274 0.000 0.871 6 K CB 1.742 34.144 32.500 -0.163 0.000 1.374 6 K HN 0.730 nan 8.250 nan 0.000 0.459 7 G N 1.286 110.026 108.800 -0.100 0.000 2.601 7 G HA2 -0.296 3.666 3.960 0.004 0.000 0.261 7 G HA3 -0.296 3.666 3.960 0.004 0.000 0.261 7 G C 0.604 175.471 174.900 -0.054 0.000 1.289 7 G CA 0.486 45.570 45.100 -0.027 0.000 0.920 7 G HN 1.009 nan 8.290 nan 0.000 0.571 8 W N -0.056 121.151 121.300 -0.154 0.000 2.364 8 W HA 0.010 4.672 4.660 0.003 0.000 0.281 8 W C 1.993 178.304 176.519 -0.347 0.000 1.219 8 W CA 1.540 58.728 57.345 -0.261 0.000 1.220 8 W CB -1.040 28.167 29.460 -0.422 0.000 1.127 8 W HN 0.431 nan 8.180 nan 0.000 0.556 9 L N 1.307 121.835 121.223 -1.158 0.000 2.056 9 L HA -0.198 4.144 4.340 0.004 0.000 0.207 9 L C 3.043 179.559 176.870 -0.590 0.000 1.078 9 L CA 1.751 55.916 54.840 -1.126 0.000 0.749 9 L CB -0.844 40.709 42.059 -0.844 0.000 0.901 9 L HN -0.103 nan 8.230 nan 0.000 0.433 10 K N 0.363 120.525 120.400 -0.397 0.000 2.103 10 K HA -0.266 4.056 4.320 0.004 0.000 0.207 10 K C 1.608 178.095 176.600 -0.189 0.000 1.048 10 K CA 2.185 58.314 56.287 -0.264 0.000 0.930 10 K CB -0.107 32.255 32.500 -0.229 0.000 0.716 10 K HN 0.263 nan 8.250 nan 0.000 0.444 11 D N -0.045 120.264 120.400 -0.151 0.000 2.097 11 D HA -0.134 4.508 4.640 0.004 0.000 0.197 11 D C 1.850 178.136 176.300 -0.023 0.000 0.984 11 D CA 0.973 54.956 54.000 -0.028 0.000 0.826 11 D CB 0.024 40.895 40.800 0.118 0.000 0.973 11 D HN 0.006 nan 8.370 nan 0.000 0.460 12 V N -0.386 119.447 119.914 -0.135 0.000 2.490 12 V HA -0.147 3.975 4.120 0.004 0.000 0.250 12 V C 2.197 178.191 176.094 -0.167 0.000 1.061 12 V CA 1.282 63.489 62.300 -0.156 0.000 1.064 12 V CB -0.094 31.389 31.823 -0.568 0.000 0.670 12 V HN 0.172 nan 8.190 nan 0.000 0.461 13 V N -0.247 119.547 119.914 -0.202 0.000 2.453 13 V HA -0.187 3.935 4.120 0.004 0.000 0.247 13 V C 2.595 178.664 176.094 -0.041 0.000 1.048 13 V CA 1.818 64.060 62.300 -0.096 0.000 1.049 13 V CB -0.576 31.178 31.823 -0.115 0.000 0.672 13 V HN 0.520 nan 8.190 nan 0.000 0.457 14 Q N -0.275 119.497 119.800 -0.046 0.000 2.124 14 Q HA -0.099 4.244 4.340 0.004 0.000 0.202 14 Q C 2.270 178.272 176.000 0.005 0.000 0.977 14 Q CA 1.495 57.288 55.803 -0.017 0.000 0.850 14 Q CB -0.405 28.323 28.738 -0.018 0.000 0.901 14 Q HN 0.544 nan 8.270 nan 0.000 0.429 15 L N 0.137 121.368 121.223 0.014 0.000 2.046 15 L HA -0.166 4.176 4.340 0.004 0.000 0.208 15 L C 2.380 179.274 176.870 0.040 0.000 1.077 15 L CA 1.118 55.976 54.840 0.030 0.000 0.747 15 L CB -0.458 41.631 42.059 0.051 0.000 0.896 15 L HN 0.109 nan 8.230 nan 0.000 0.432 16 S N 0.085 115.816 115.700 0.052 0.000 2.383 16 S HA -0.110 4.362 4.470 0.004 0.000 0.227 16 S C 1.989 176.628 174.600 0.063 0.000 1.026 16 S CA 1.043 59.290 58.200 0.078 0.000 0.981 16 S CB -0.259 63.009 63.200 0.114 0.000 0.818 16 S HN 0.283 nan 8.310 nan 0.000 0.472 17 L N 0.815 122.063 121.223 0.042 0.000 2.083 17 L HA -0.061 4.281 4.340 0.004 0.000 0.209 17 L C 2.174 179.066 176.870 0.036 0.000 1.083 17 L CA 1.219 56.079 54.840 0.033 0.000 0.752 17 L CB -0.278 41.792 42.059 0.017 0.000 0.899 17 L HN 0.195 nan 8.230 nan 0.000 0.433 18 R N -0.434 120.086 120.500 0.034 0.000 2.356 18 R HA 0.062 4.404 4.340 0.004 0.000 0.234 18 R C 0.371 176.698 176.300 0.044 0.000 0.929 18 R CA -0.335 55.786 56.100 0.034 0.000 1.084 18 R CB 0.039 30.353 30.300 0.024 0.000 1.105 18 R HN 0.034 nan 8.270 nan 0.000 0.515 19 R N 2.492 123.026 120.500 0.057 0.000 2.370 19 R HA 0.092 4.434 4.340 0.004 0.000 0.309 19 R C -2.396 173.968 176.300 0.106 0.000 1.059 19 R CA -1.602 54.539 56.100 0.069 0.000 0.981 19 R CB 0.244 30.593 30.300 0.082 0.000 0.972 19 R HN -0.129 nan 8.270 nan 0.000 0.437 20 P HA 0.050 nan 4.420 nan 0.000 0.271 20 P C -0.831 176.605 177.300 0.226 0.000 1.216 20 P CA -0.135 63.045 63.100 0.133 0.000 0.771 20 P CB 1.094 32.861 31.700 0.112 0.000 0.864 21 S N 2.779 118.594 115.700 0.192 0.000 2.593 21 S HA 0.376 4.848 4.470 0.004 0.000 0.269 21 S C -0.508 174.249 174.600 0.262 0.000 1.334 21 S CA -0.417 57.922 58.200 0.232 0.000 1.015 21 S CB 0.111 63.403 63.200 0.154 0.000 0.912 21 S HN 0.316 nan 8.310 nan 0.000 0.541 22 F N 1.856 121.863 119.950 0.094 0.000 2.427 22 F HA 0.460 4.990 4.527 0.004 0.000 0.348 22 F C 0.323 176.127 175.800 0.006 0.000 1.125 22 F CA -0.954 57.075 58.000 0.047 0.000 0.989 22 F CB 1.258 40.234 39.000 -0.041 0.000 1.165 22 F HN 0.654 nan 8.300 nan 0.000 0.442 23 R N 5.055 125.412 120.500 -0.238 0.000 2.221 23 R HA 0.783 5.125 4.340 0.004 0.000 0.327 23 R C -1.501 174.720 176.300 -0.132 0.000 1.033 23 R CA 0.025 56.056 56.100 -0.115 0.000 0.887 23 R CB 0.693 30.916 30.300 -0.129 0.000 1.057 23 R HN 0.854 nan 8.270 nan 0.000 0.455 24 A N 2.720 125.580 122.820 0.066 0.000 2.597 24 A HA 0.403 4.726 4.320 0.004 0.000 0.292 24 A C -1.217 176.411 177.584 0.074 0.000 1.057 24 A CA -0.648 51.450 52.037 0.101 0.000 0.674 24 A CB 1.620 20.800 19.000 0.302 0.000 1.278 24 A HN 0.604 nan 8.150 nan 0.000 0.416 25 S N 0.497 116.224 115.700 0.046 0.000 2.537 25 S HA 0.474 4.947 4.470 0.004 0.000 0.275 25 S C 0.220 174.805 174.600 -0.024 0.000 1.272 25 S CA -0.450 57.765 58.200 0.025 0.000 1.050 25 S CB 0.800 64.013 63.200 0.021 0.000 0.961 25 S HN 0.600 nan 8.310 nan 0.000 0.496 26 R N 1.711 122.172 120.500 -0.066 0.000 2.254 26 R HA 0.163 4.505 4.340 0.004 0.000 0.318 26 R C 0.427 176.662 176.300 -0.109 0.000 1.031 26 R CA -0.426 55.564 56.100 -0.183 0.000 0.905 26 R CB 0.525 30.539 30.300 -0.477 0.000 1.050 26 R HN 0.664 nan 8.270 nan 0.000 0.456 27 Q N 3.274 123.010 119.800 -0.107 0.000 1.967 27 Q HA 0.002 4.344 4.340 0.004 0.000 0.196 27 Q C -0.115 175.846 176.000 -0.065 0.000 0.978 27 Q CA 0.965 56.728 55.803 -0.066 0.000 0.833 27 Q CB -0.433 28.271 28.738 -0.057 0.000 0.898 27 Q HN 0.505 nan 8.270 nan 0.000 0.446 28 R N 1.250 121.701 120.500 -0.082 0.000 2.539 28 R HA 0.470 4.813 4.340 0.004 0.000 0.275 28 R C -2.457 173.801 176.300 -0.070 0.000 1.077 28 R CA -1.662 54.399 56.100 -0.065 0.000 1.097 28 R CB -1.081 29.181 30.300 -0.064 0.000 1.018 28 R HN 0.044 nan 8.270 nan 0.000 0.483 29 P HA 0.131 nan 4.420 nan 0.000 0.274 29 P C -0.208 177.088 177.300 -0.007 0.000 1.256 29 P CA -0.435 62.665 63.100 -0.000 0.000 0.795 29 P CB 0.520 32.227 31.700 0.012 0.000 1.038 30 I N 1.293 121.882 120.570 0.031 0.000 2.588 30 I HA 0.084 4.256 4.170 0.004 0.000 0.283 30 I C 0.339 176.458 176.117 0.004 0.000 1.119 30 I CA 0.345 61.660 61.300 0.024 0.000 1.419 30 I CB 0.075 38.123 38.000 0.079 0.000 1.394 30 I HN 0.089 nan 8.210 nan 0.000 0.562 31 I N 5.571 126.133 120.570 -0.013 0.000 2.390 31 I HA 0.103 4.276 4.170 0.004 0.000 0.283 31 I C 0.365 176.462 176.117 -0.033 0.000 1.016 31 I CA -0.258 61.028 61.300 -0.024 0.000 1.151 31 I CB 1.530 39.511 38.000 -0.031 0.000 1.293 31 I HN 0.486 nan 8.210 nan 0.000 0.458 32 S N 5.078 120.752 115.700 -0.042 0.000 2.515 32 S HA 0.036 4.509 4.470 0.004 0.000 0.285 32 S C 0.924 175.460 174.600 -0.106 0.000 1.265 32 S CA -0.400 57.759 58.200 -0.070 0.000 1.079 32 S CB 0.393 63.543 63.200 -0.084 0.000 0.877 32 S HN 0.550 nan 8.310 nan 0.000 0.493 33 L N 6.530 127.690 121.223 -0.105 0.000 2.044 33 L HA -0.002 4.340 4.340 0.004 0.000 0.205 33 L C 1.929 178.634 176.870 -0.276 0.000 1.075 33 L CA 2.427 57.195 54.840 -0.119 0.000 0.747 33 L CB -1.128 40.947 42.059 0.026 0.000 0.903 33 L HN 0.950 nan 8.230 nan 0.000 0.435 34 N N -1.393 116.977 118.700 -0.550 0.000 2.223 34 N HA -0.222 4.521 4.740 0.004 0.000 0.185 34 N C 1.558 176.826 175.510 -0.403 0.000 1.016 34 N CA 1.472 54.021 53.050 -0.834 0.000 0.863 34 N CB -0.443 37.251 38.487 -1.322 0.000 0.983 34 N HN 0.510 nan 8.380 nan 0.000 0.429 35 E N 0.037 120.077 120.200 -0.267 0.000 2.216 35 E HA -0.033 4.319 4.350 0.004 0.000 0.192 35 E C 1.974 178.506 176.600 -0.113 0.000 0.988 35 E CA 0.203 56.509 56.400 -0.157 0.000 0.834 35 E CB 0.016 29.650 29.700 -0.111 0.000 0.772 35 E HN 0.365 nan 8.360 nan 0.000 0.479 36 R N 0.681 121.096 120.500 -0.140 0.000 2.115 36 R HA -0.036 4.306 4.340 0.004 0.000 0.226 36 R C 2.151 178.354 176.300 -0.162 0.000 1.100 36 R CA 0.646 56.668 56.100 -0.130 0.000 0.980 36 R CB 0.009 30.194 30.300 -0.193 0.000 0.875 36 R HN 0.145 nan 8.270 nan 0.000 0.445 37 I N 0.547 121.005 120.570 -0.187 0.000 2.179 37 I HA -0.294 3.878 4.170 0.004 0.000 0.242 37 I C 1.822 177.937 176.117 -0.004 0.000 1.088 37 I CA 0.752 61.978 61.300 -0.124 0.000 1.357 37 I CB -0.159 37.772 38.000 -0.114 0.000 1.051 37 I HN 0.184 nan 8.210 nan 0.000 0.409 38 L N 0.972 122.171 121.223 -0.039 0.000 2.042 38 L HA -0.235 4.107 4.340 0.004 0.000 0.210 38 L C 2.610 179.512 176.870 0.054 0.000 1.076 38 L CA 2.021 56.858 54.840 -0.004 0.000 0.749 38 L CB -1.144 40.889 42.059 -0.043 0.000 0.893 38 L HN 0.444 nan 8.230 nan 0.000 0.432 39 E N -2.321 117.927 120.200 0.081 0.000 2.152 39 E HA -0.224 4.128 4.350 0.004 0.000 0.192 39 E C 2.205 178.937 176.600 0.221 0.000 0.983 39 E CA 0.879 57.354 56.400 0.125 0.000 0.818 39 E CB -0.559 29.211 29.700 0.117 0.000 0.758 39 E HN 0.271 nan 8.360 nan 0.000 0.467 40 F N 2.335 122.284 119.950 -0.002 0.000 2.186 40 F HA -0.072 4.457 4.527 0.003 0.000 0.299 40 F C 2.022 177.835 175.800 0.022 0.000 1.090 40 F CA 0.946 58.956 58.000 0.015 0.000 1.307 40 F CB -0.480 38.537 39.000 0.029 0.000 1.019 40 F HN 0.015 nan 8.300 nan 0.000 0.489 41 N N 0.803 119.629 118.700 0.211 0.000 2.104 41 N HA -0.203 4.539 4.740 0.004 0.000 0.190 41 N C 1.809 177.363 175.510 0.074 0.000 1.024 41 N CA 1.686 54.809 53.050 0.121 0.000 0.853 41 N CB -0.521 38.014 38.487 0.081 0.000 1.008 41 N HN 0.440 nan 8.380 nan 0.000 0.424 42 K N 0.684 121.121 120.400 0.061 0.000 2.288 42 K HA 0.047 4.369 4.320 0.004 0.000 0.201 42 K C 1.252 177.860 176.600 0.013 0.000 1.048 42 K CA 0.853 57.160 56.287 0.032 0.000 0.956 42 K CB 0.012 32.527 32.500 0.025 0.000 0.746 42 K HN 0.060 nan 8.250 nan 0.000 0.461 43 R N 1.188 121.688 120.500 0.001 0.000 2.334 43 R HA 0.089 4.431 4.340 0.004 0.000 0.220 43 R C -0.132 176.137 176.300 -0.050 0.000 0.917 43 R CA 0.218 56.291 56.100 -0.046 0.000 1.073 43 R CB -0.502 29.733 30.300 -0.107 0.000 1.056 43 R HN 0.442 nan 8.270 nan 0.000 0.506 44 N N 1.172 119.867 118.700 -0.009 0.000 2.740 44 N HA -0.185 4.557 4.740 0.004 0.000 0.248 44 N C -1.002 174.503 175.510 -0.008 0.000 1.062 44 N CA 0.031 53.086 53.050 0.007 0.000 0.704 44 N CB -0.545 37.944 38.487 0.003 0.000 0.968 44 N HN 0.245 nan 8.380 nan 0.000 0.547 45 I N 1.178 121.732 120.570 -0.026 0.000 2.354 45 I HA 0.152 4.325 4.170 0.004 0.000 0.292 45 I C 0.646 176.844 176.117 0.134 0.000 0.989 45 I CA -0.627 60.640 61.300 -0.055 0.000 1.188 45 I CB 1.722 39.488 38.000 -0.390 0.000 1.342 45 I HN -0.040 nan 8.210 nan 0.000 0.457 46 T N 5.475 120.122 114.554 0.156 0.000 2.867 46 T HA 0.198 4.550 4.350 0.004 0.000 0.297 46 T C 0.343 175.268 174.700 0.376 0.000 0.989 46 T CA -0.314 61.931 62.100 0.242 0.000 1.159 46 T CB 0.422 69.377 68.868 0.144 0.000 0.928 46 T HN 0.669 nan 8.240 nan 0.000 0.538 47 A N 5.591 128.662 122.820 0.418 0.000 2.316 47 A HA 0.562 4.884 4.320 0.004 0.000 0.311 47 A C 0.034 177.799 177.584 0.302 0.000 1.339 47 A CA -0.669 51.572 52.037 0.340 0.000 0.960 47 A CB -0.049 19.058 19.000 0.178 0.000 1.152 47 A HN 0.744 nan 8.150 nan 0.000 0.547 48 I N 3.758 124.474 120.570 0.244 0.000 2.378 48 I HA 0.314 4.487 4.170 0.004 0.000 0.291 48 I C -0.319 175.874 176.117 0.128 0.000 0.992 48 I CA -0.363 61.072 61.300 0.224 0.000 1.154 48 I CB 1.610 39.744 38.000 0.222 0.000 1.315 48 I HN 0.503 nan 8.210 nan 0.000 0.448 49 I N 5.434 126.073 120.570 0.115 0.000 2.306 49 I HA 0.320 4.492 4.170 0.004 0.000 0.288 49 I C 0.679 176.863 176.117 0.111 0.000 1.036 49 I CA -0.414 60.932 61.300 0.076 0.000 1.221 49 I CB 1.276 39.308 38.000 0.052 0.000 1.385 49 I HN 0.609 nan 8.210 nan 0.000 0.472 50 A N 6.159 129.049 122.820 0.116 0.000 2.362 50 A HA 0.315 4.637 4.320 0.004 0.000 0.276 50 A C 0.004 177.719 177.584 0.219 0.000 1.153 50 A CA -0.246 51.891 52.037 0.167 0.000 0.813 50 A CB 0.385 19.447 19.000 0.102 0.000 1.081 50 A HN 0.773 nan 8.150 nan 0.000 0.507 51 E N 1.826 122.182 120.200 0.261 0.000 2.179 51 E HA 0.451 4.803 4.350 0.004 0.000 0.275 51 E C -1.725 175.070 176.600 0.326 0.000 0.945 51 E CA -0.553 55.993 56.400 0.243 0.000 0.792 51 E CB 0.976 30.755 29.700 0.132 0.000 1.125 51 E HN 0.629 nan 8.360 nan 0.000 0.397 52 Y N 4.701 125.109 120.300 0.181 0.000 2.331 52 Y HA 0.340 4.893 4.550 0.004 0.000 0.338 52 Y C -1.213 174.689 175.900 0.003 0.000 0.976 52 Y CA -0.495 57.624 58.100 0.032 0.000 1.137 52 Y CB 0.622 39.133 38.460 0.085 0.000 1.172 52 Y HN 0.425 nan 8.280 nan 0.000 0.478 53 K N 4.997 125.022 120.400 -0.625 0.000 2.565 53 K HA 0.447 4.769 4.320 0.004 0.000 0.251 53 K C -0.618 175.715 176.600 -0.446 0.000 0.956 53 K CA -0.938 55.141 56.287 -0.347 0.000 0.809 53 K CB 1.967 34.468 32.500 0.002 0.000 1.267 53 K HN 0.637 nan 8.250 nan 0.000 0.438 54 R N 0.913 121.220 120.500 -0.322 0.000 2.119 54 R HA 0.100 4.442 4.340 0.004 0.000 0.222 54 R C 0.266 176.500 176.300 -0.109 0.000 1.088 54 R CA 1.042 57.011 56.100 -0.218 0.000 0.984 54 R CB 0.304 30.550 30.300 -0.090 0.000 0.884 54 R HN 0.502 nan 8.270 nan 0.000 0.447 55 K N -0.299 120.073 120.400 -0.045 0.000 2.466 55 K HA 0.312 4.634 4.320 0.004 0.000 0.260 55 K C -1.403 175.155 176.600 -0.069 0.000 1.011 55 K CA -0.597 55.651 56.287 -0.065 0.000 0.871 55 K CB 2.295 34.748 32.500 -0.078 0.000 1.404 55 K HN 0.010 nan 8.250 nan 0.000 0.450 56 S N -0.420 115.157 115.700 -0.206 0.000 2.537 56 S HA 0.369 4.841 4.470 0.004 0.000 0.271 56 S C -2.474 171.848 174.600 -0.463 0.000 1.148 56 S CA -1.014 56.941 58.200 -0.409 0.000 0.868 56 S CB 1.796 64.935 63.200 -0.102 0.000 1.115 56 S HN 0.464 nan 8.310 nan 0.000 0.461 57 P HA -0.043 nan 4.420 nan 0.000 0.228 57 P C 1.065 178.121 177.300 -0.408 0.000 1.151 57 P CA 1.153 63.897 63.100 -0.594 0.000 0.770 57 P CB -0.231 30.814 31.700 -1.092 0.000 0.786 58 S N -2.329 113.187 115.700 -0.306 0.000 2.605 58 S HA 0.414 4.887 4.470 0.004 0.000 0.217 58 S C 1.494 176.015 174.600 -0.133 0.000 0.958 58 S CA 0.428 58.515 58.200 -0.189 0.000 0.919 58 S CB -0.396 62.730 63.200 -0.124 0.000 0.780 58 S HN 0.303 nan 8.310 nan 0.000 0.507 59 G N 0.458 109.173 108.800 -0.143 0.000 2.480 59 G HA2 -0.168 3.794 3.960 0.004 0.000 0.193 59 G HA3 -0.168 3.794 3.960 0.004 0.000 0.193 59 G C -0.147 174.702 174.900 -0.085 0.000 1.004 59 G CA -0.273 44.766 45.100 -0.102 0.000 0.696 59 G HN 0.531 nan 8.290 nan 0.000 0.478 60 L N 2.175 123.350 121.223 -0.081 0.000 2.525 60 L HA 0.571 4.913 4.340 0.004 0.000 0.278 60 L C -0.531 176.293 176.870 -0.076 0.000 1.218 60 L CA 0.707 55.508 54.840 -0.064 0.000 0.878 60 L CB 0.848 42.879 42.059 -0.047 0.000 1.127 60 L HN 0.205 nan 8.230 nan 0.000 0.492 61 D N 4.143 124.503 120.400 -0.066 0.000 2.318 61 D HA 0.322 4.964 4.640 0.004 0.000 0.233 61 D C -1.740 174.524 176.300 -0.059 0.000 1.348 61 D CA -0.106 53.855 54.000 -0.065 0.000 0.983 61 D CB 1.099 41.864 40.800 -0.058 0.000 1.416 61 D HN 0.288 nan 8.370 nan 0.000 0.558 62 V N 2.913 122.782 119.914 -0.075 0.000 2.709 62 V HA 0.411 4.533 4.120 0.004 0.000 0.308 62 V C -0.225 175.829 176.094 -0.066 0.000 1.062 62 V CA -0.725 61.532 62.300 -0.072 0.000 0.901 62 V CB 2.324 34.087 31.823 -0.098 0.000 1.003 62 V HN 0.342 nan 8.190 nan 0.000 0.425 63 E N 3.829 124.009 120.200 -0.032 0.000 2.092 63 E HA 0.632 4.984 4.350 0.004 0.000 0.271 63 E C -0.593 176.017 176.600 0.017 0.000 0.919 63 E CA -0.473 55.926 56.400 -0.002 0.000 0.760 63 E CB 1.465 31.168 29.700 0.005 0.000 1.106 63 E HN 0.478 nan 8.360 nan 0.000 0.408 64 R N 2.996 123.529 120.500 0.056 0.000 2.566 64 R HA 0.120 4.462 4.340 0.004 0.000 0.271 64 R C -1.573 174.840 176.300 0.189 0.000 1.071 64 R CA -0.762 55.398 56.100 0.099 0.000 0.915 64 R CB 1.353 31.689 30.300 0.060 0.000 1.228 64 R HN 0.476 nan 8.270 nan 0.000 0.449 65 D N 5.166 125.650 120.400 0.140 0.000 2.434 65 D HA 0.045 4.687 4.640 0.004 0.000 0.252 65 D C -1.209 175.134 176.300 0.071 0.000 1.185 65 D CA -1.308 52.752 54.000 0.100 0.000 0.886 65 D CB 1.318 42.159 40.800 0.069 0.000 1.148 65 D HN 0.225 nan 8.370 nan 0.000 0.483 66 P HA -0.182 nan 4.420 nan 0.000 0.217 66 P C 1.403 178.584 177.300 -0.199 0.000 1.150 66 P CA 0.794 63.542 63.100 -0.587 0.000 0.832 66 P CB 0.236 31.476 31.700 -0.767 0.000 0.787 67 I N 0.386 120.906 120.570 -0.084 0.000 2.202 67 I HA -0.137 4.035 4.170 0.004 0.000 0.242 67 I C 2.437 178.582 176.117 0.046 0.000 1.091 67 I CA 1.423 62.711 61.300 -0.020 0.000 1.368 67 I CB -1.673 36.318 38.000 -0.014 0.000 1.058 67 I HN -0.008 nan 8.210 nan 0.000 0.410 68 E N 0.220 120.466 120.200 0.076 0.000 2.077 68 E HA -0.250 4.103 4.350 0.004 0.000 0.193 68 E C 2.158 178.875 176.600 0.194 0.000 0.989 68 E CA 1.201 57.668 56.400 0.110 0.000 0.800 68 E CB -0.724 29.030 29.700 0.090 0.000 0.746 68 E HN 0.540 nan 8.360 nan 0.000 0.452 69 Y N 1.987 122.352 120.300 0.107 0.000 2.128 69 Y HA -0.259 4.294 4.550 0.003 0.000 0.284 69 Y C 2.500 178.523 175.900 0.205 0.000 1.154 69 Y CA 2.089 60.310 58.100 0.203 0.000 1.149 69 Y CB -0.326 38.283 38.460 0.249 0.000 0.976 69 Y HN -0.071 nan 8.280 nan 0.000 0.505 70 S N 0.196 115.993 115.700 0.162 0.000 2.368 70 S HA -0.183 4.289 4.470 0.004 0.000 0.225 70 S C 1.854 176.459 174.600 0.008 0.000 1.030 70 S CA 1.589 59.813 58.200 0.041 0.000 0.999 70 S CB -0.272 62.955 63.200 0.044 0.000 0.844 70 S HN 0.438 nan 8.310 nan 0.000 0.459 71 K N 0.065 120.495 120.400 0.049 0.000 2.147 71 K HA -0.049 4.273 4.320 0.004 0.000 0.205 71 K C 1.829 178.471 176.600 0.070 0.000 1.049 71 K CA 1.085 57.398 56.287 0.042 0.000 0.936 71 K CB -0.226 32.306 32.500 0.053 0.000 0.722 71 K HN 0.330 nan 8.250 nan 0.000 0.446 72 F N 1.596 121.520 119.950 -0.044 0.000 2.098 72 F HA -0.133 4.397 4.527 0.004 0.000 0.294 72 F C 2.011 177.800 175.800 -0.018 0.000 1.107 72 F CA 1.260 59.248 58.000 -0.020 0.000 1.234 72 F CB -0.128 38.878 39.000 0.010 0.000 1.002 72 F HN -0.115 nan 8.300 nan 0.000 0.472 73 M N 0.425 119.895 119.600 -0.216 0.000 2.202 73 M HA -0.213 4.269 4.480 0.004 0.000 0.262 73 M C 2.166 178.358 176.300 -0.181 0.000 1.063 73 M CA 1.481 56.623 55.300 -0.264 0.000 1.097 73 M CB -1.514 30.915 32.600 -0.285 0.000 1.382 73 M HN 0.376 nan 8.290 nan 0.000 0.413 74 E N 0.541 120.649 120.200 -0.153 0.000 2.209 74 E HA -0.215 4.138 4.350 0.004 0.000 0.196 74 E C 1.947 178.429 176.600 -0.196 0.000 0.993 74 E CA 1.144 57.470 56.400 -0.123 0.000 0.819 74 E CB 0.115 29.764 29.700 -0.084 0.000 0.745 74 E HN 0.497 nan 8.360 nan 0.000 0.477 75 R N -1.143 119.123 120.500 -0.390 0.000 2.148 75 R HA -0.130 4.212 4.340 0.004 0.000 0.227 75 R C 1.344 177.228 176.300 -0.694 0.000 1.103 75 R CA 1.489 57.215 56.100 -0.624 0.000 0.983 75 R CB -0.036 29.637 30.300 -1.046 0.000 0.874 75 R HN 0.350 nan 8.270 nan 0.000 0.451 76 Y N -0.583 119.639 120.300 -0.130 0.000 2.664 76 Y HA 0.385 4.937 4.550 0.004 0.000 0.278 76 Y C 1.052 176.994 175.900 0.071 0.000 1.130 76 Y CA -0.458 57.611 58.100 -0.052 0.000 1.260 76 Y CB -0.210 38.168 38.460 -0.136 0.000 1.369 76 Y HN -0.086 nan 8.280 nan 0.000 0.499 77 A N 0.804 123.717 122.820 0.155 0.000 2.425 77 A HA 0.247 4.569 4.320 0.004 0.000 0.242 77 A C 1.423 179.028 177.584 0.035 0.000 1.077 77 A CA 0.172 52.278 52.037 0.113 0.000 0.781 77 A CB 0.460 19.485 19.000 0.043 0.000 1.020 77 A HN 0.258 nan 8.150 nan 0.000 0.494 78 V N 1.650 121.492 119.914 -0.119 0.000 2.871 78 V HA 0.394 4.516 4.120 0.004 0.000 0.256 78 V C 1.035 176.953 176.094 -0.293 0.000 1.082 78 V CA 2.127 64.094 62.300 -0.556 0.000 1.105 78 V CB -0.437 30.947 31.823 -0.732 0.000 0.713 78 V HN 1.466 nan 8.190 nan 0.000 0.473 79 G N -1.309 107.417 108.800 -0.123 0.000 2.506 79 G HA2 0.490 4.452 3.960 0.004 0.000 0.292 79 G HA3 0.490 4.452 3.960 0.004 0.000 0.292 79 G C -1.942 172.955 174.900 -0.005 0.000 1.425 79 G CA -0.760 44.302 45.100 -0.063 0.000 0.788 79 G HN 0.141 nan 8.290 nan 0.000 0.490 80 L N 0.292 121.523 121.223 0.014 0.000 2.333 80 L HA 0.783 5.125 4.340 0.004 0.000 0.269 80 L C 0.086 176.993 176.870 0.062 0.000 1.010 80 L CA -1.030 53.843 54.840 0.056 0.000 0.818 80 L CB 2.321 44.417 42.059 0.062 0.000 1.306 80 L HN 0.542 nan 8.230 nan 0.000 0.430 81 S N 2.877 118.633 115.700 0.095 0.000 2.552 81 S HA 0.666 5.138 4.470 0.004 0.000 0.314 81 S C -0.846 173.819 174.600 0.108 0.000 1.099 81 S CA -0.614 57.626 58.200 0.067 0.000 1.070 81 S CB 0.548 63.773 63.200 0.042 0.000 0.998 81 S HN 0.348 nan 8.310 nan 0.000 0.474 82 I N 5.285 125.903 120.570 0.081 0.000 2.389 82 I HA 0.376 4.549 4.170 0.004 0.000 0.288 82 I C -0.304 175.856 176.117 0.073 0.000 0.999 82 I CA -0.960 60.413 61.300 0.122 0.000 1.129 82 I CB 1.405 39.466 38.000 0.102 0.000 1.288 82 I HN 0.516 nan 8.210 nan 0.000 0.444 83 L N 6.350 127.622 121.223 0.082 0.000 2.410 83 L HA 0.205 4.547 4.340 0.004 0.000 0.273 83 L C 1.311 178.234 176.870 0.088 0.000 1.152 83 L CA 0.580 55.427 54.840 0.013 0.000 0.855 83 L CB 1.072 43.125 42.059 -0.009 0.000 1.129 83 L HN 0.783 nan 8.230 nan 0.000 0.463 84 T N -1.553 113.048 114.554 0.078 0.000 3.040 84 T HA 0.122 4.475 4.350 0.004 0.000 0.266 84 T C 0.575 175.325 174.700 0.082 0.000 1.005 84 T CA -0.413 61.753 62.100 0.110 0.000 0.906 84 T CB 0.487 69.481 68.868 0.209 0.000 1.082 84 T HN 0.393 nan 8.240 nan 0.000 0.531 85 E N 2.139 122.432 120.200 0.155 0.000 2.344 85 E HA 0.083 4.435 4.350 0.004 0.000 0.270 85 E C 0.357 177.107 176.600 0.249 0.000 1.021 85 E CA 0.217 56.777 56.400 0.266 0.000 0.887 85 E CB 0.913 30.921 29.700 0.514 0.000 0.997 85 E HN 0.520 nan 8.360 nan 0.000 0.429 86 E N 3.840 124.130 120.200 0.150 0.000 2.060 86 E HA -0.101 4.251 4.350 0.004 0.000 0.189 86 E C 1.692 178.325 176.600 0.055 0.000 0.974 86 E CA 0.535 56.984 56.400 0.083 0.000 0.808 86 E CB 0.119 29.821 29.700 0.004 0.000 0.768 86 E HN 0.419 nan 8.360 nan 0.000 0.453 87 K N 0.322 120.730 120.400 0.014 0.000 2.062 87 K HA -0.120 4.202 4.320 0.004 0.000 0.205 87 K C 1.525 177.914 176.600 -0.353 0.000 1.051 87 K CA 1.276 57.436 56.287 -0.211 0.000 0.941 87 K CB 0.062 32.337 32.500 -0.375 0.000 0.719 87 K HN 0.106 nan 8.250 nan 0.000 0.440 88 Y N -1.726 118.586 120.300 0.020 0.000 2.503 88 Y HA 0.124 4.677 4.550 0.004 0.000 0.277 88 Y C 1.089 176.743 175.900 -0.410 0.000 1.102 88 Y CA 0.184 58.147 58.100 -0.227 0.000 1.261 88 Y CB 0.465 38.731 38.460 -0.323 0.000 1.096 88 Y HN -0.028 nan 8.280 nan 0.000 0.546 89 F N -1.009 119.043 119.950 0.169 0.000 2.682 89 F HA 0.249 4.778 4.527 0.003 0.000 0.308 89 F C 0.745 176.573 175.800 0.046 0.000 1.093 89 F CA -0.222 57.840 58.000 0.102 0.000 1.244 89 F CB -0.003 39.088 39.000 0.153 0.000 1.052 89 F HN -0.049 nan 8.300 nan 0.000 0.573 90 N N 0.887 119.690 118.700 0.171 0.000 2.725 90 N HA -0.142 4.600 4.740 0.004 0.000 0.249 90 N C 0.535 176.123 175.510 0.130 0.000 1.103 90 N CA 0.408 53.517 53.050 0.099 0.000 0.707 90 N CB -0.781 37.734 38.487 0.047 0.000 1.043 90 N HN 0.482 nan 8.380 nan 0.000 0.553 91 G N -0.533 108.370 108.800 0.171 0.000 2.537 91 G HA2 0.709 4.671 3.960 0.004 0.000 0.297 91 G HA3 0.709 4.671 3.960 0.004 0.000 0.297 91 G C -0.180 174.776 174.900 0.094 0.000 1.310 91 G CA 0.534 45.727 45.100 0.155 0.000 1.027 91 G HN 0.513 nan 8.290 nan 0.000 0.505 92 S N -2.713 113.036 115.700 0.082 0.000 2.595 92 S HA 0.292 4.764 4.470 0.004 0.000 0.270 92 S C 0.000 174.659 174.600 0.098 0.000 1.145 92 S CA -0.657 57.560 58.200 0.029 0.000 0.825 92 S CB 0.656 63.881 63.200 0.042 0.000 1.107 92 S HN 0.365 nan 8.310 nan 0.000 0.461 93 Y N 0.866 121.141 120.300 -0.042 0.000 2.242 93 Y HA 0.113 4.665 4.550 0.003 0.000 0.291 93 Y C 2.588 178.352 175.900 -0.226 0.000 1.137 93 Y CA 1.396 59.389 58.100 -0.179 0.000 1.181 93 Y CB -0.564 37.721 38.460 -0.291 0.000 0.989 93 Y HN 0.765 nan 8.280 nan 0.000 0.527 94 E N -0.175 120.054 120.200 0.049 0.000 2.110 94 E HA -0.133 4.220 4.350 0.004 0.000 0.193 94 E C 2.111 178.707 176.600 -0.006 0.000 0.988 94 E CA 1.526 57.934 56.400 0.012 0.000 0.804 94 E CB -0.256 29.486 29.700 0.070 0.000 0.745 94 E HN 0.392 nan 8.360 nan 0.000 0.458 95 T N 1.832 116.395 114.554 0.016 0.000 2.746 95 T HA -0.123 4.230 4.350 0.004 0.000 0.267 95 T C 1.953 176.633 174.700 -0.034 0.000 1.039 95 T CA 0.934 63.030 62.100 -0.007 0.000 1.142 95 T CB -0.276 68.612 68.868 0.033 0.000 0.866 95 T HN 0.157 nan 8.240 nan 0.000 0.444 96 L N 0.675 121.888 121.223 -0.017 0.000 2.046 96 L HA -0.107 4.235 4.340 0.004 0.000 0.208 96 L C 2.931 179.746 176.870 -0.092 0.000 1.077 96 L CA 1.497 56.310 54.840 -0.044 0.000 0.747 96 L CB -0.310 41.725 42.059 -0.039 0.000 0.896 96 L HN 0.169 nan 8.230 nan 0.000 0.432 97 R N 0.252 120.674 120.500 -0.129 0.000 2.083 97 R HA -0.207 4.135 4.340 0.004 0.000 0.237 97 R C 2.272 178.526 176.300 -0.076 0.000 1.137 97 R CA 1.680 57.698 56.100 -0.135 0.000 0.951 97 R CB -0.108 30.093 30.300 -0.165 0.000 0.851 97 R HN 0.413 nan 8.270 nan 0.000 0.434 98 K N 0.099 120.465 120.400 -0.055 0.000 2.002 98 K HA -0.123 4.199 4.320 0.004 0.000 0.209 98 K C 2.222 178.793 176.600 -0.048 0.000 1.048 98 K CA 1.596 57.858 56.287 -0.041 0.000 0.930 98 K CB -0.214 32.264 32.500 -0.037 0.000 0.714 98 K HN 0.195 nan 8.250 nan 0.000 0.438 99 I N 1.054 121.587 120.570 -0.060 0.000 2.163 99 I HA -0.290 3.882 4.170 0.004 0.000 0.243 99 I C 2.498 178.587 176.117 -0.047 0.000 1.085 99 I CA 1.164 62.431 61.300 -0.055 0.000 1.347 99 I CB -0.394 37.569 38.000 -0.061 0.000 1.044 99 I HN 0.168 nan 8.210 nan 0.000 0.408 100 A N -0.027 122.759 122.820 -0.058 0.000 1.978 100 A HA -0.190 4.132 4.320 0.004 0.000 0.220 100 A C 2.401 179.951 177.584 -0.057 0.000 1.170 100 A CA 2.172 54.171 52.037 -0.064 0.000 0.636 100 A CB -0.603 18.343 19.000 -0.091 0.000 0.810 100 A HN 0.427 nan 8.150 nan 0.000 0.448 101 S N -0.332 115.338 115.700 -0.050 0.000 2.489 101 S HA 0.005 4.478 4.470 0.004 0.000 0.228 101 S C 1.807 176.389 174.600 -0.030 0.000 0.995 101 S CA 1.031 59.208 58.200 -0.039 0.000 0.934 101 S CB 0.052 63.234 63.200 -0.031 0.000 0.771 101 S HN 0.586 nan 8.310 nan 0.000 0.522 102 S N 0.581 116.264 115.700 -0.029 0.000 2.502 102 S HA 0.234 4.706 4.470 0.004 0.000 0.215 102 S C 0.611 175.199 174.600 -0.021 0.000 1.009 102 S CA -0.108 58.079 58.200 -0.022 0.000 0.908 102 S CB 0.401 63.590 63.200 -0.019 0.000 0.801 102 S HN 0.466 nan 8.310 nan 0.000 0.505 103 V N -0.075 119.823 119.914 -0.026 0.000 3.046 103 V HA 0.810 4.932 4.120 0.004 0.000 0.316 103 V C 0.079 176.155 176.094 -0.030 0.000 1.104 103 V CA -0.614 61.670 62.300 -0.026 0.000 1.006 103 V CB 2.004 33.812 31.823 -0.025 0.000 1.058 103 V HN 0.111 nan 8.190 nan 0.000 0.440 104 S N 1.229 116.912 115.700 -0.029 0.000 2.754 104 S HA 0.447 4.920 4.470 0.004 0.000 0.247 104 S C 0.177 174.760 174.600 -0.028 0.000 1.031 104 S CA -0.128 58.055 58.200 -0.028 0.000 1.014 104 S CB -0.815 62.371 63.200 -0.023 0.000 0.918 104 S HN 1.053 nan 8.310 nan 0.000 0.519 105 I N -1.954 118.597 120.570 -0.032 0.000 2.793 105 I HA 0.691 4.863 4.170 0.004 0.000 0.313 105 I C -3.060 173.032 176.117 -0.042 0.000 0.998 105 I CA -3.159 58.118 61.300 -0.038 0.000 1.140 105 I CB 0.432 38.407 38.000 -0.042 0.000 1.327 105 I HN -0.242 nan 8.210 nan 0.000 0.491 106 P HA 0.238 nan 4.420 nan 0.000 0.266 106 P C -0.934 176.350 177.300 -0.027 0.000 1.195 106 P CA 0.396 63.471 63.100 -0.042 0.000 0.768 106 P CB 0.427 32.094 31.700 -0.055 0.000 0.838 107 I N 2.883 123.441 120.570 -0.019 0.000 2.436 107 I HA 0.315 4.487 4.170 0.004 0.000 0.289 107 I C -0.385 175.731 176.117 -0.001 0.000 1.010 107 I CA -1.028 60.266 61.300 -0.010 0.000 1.098 107 I CB 1.724 39.709 38.000 -0.024 0.000 1.266 107 I HN 0.163 nan 8.210 nan 0.000 0.434 108 L N 7.484 128.713 121.223 0.010 0.000 2.282 108 L HA 0.546 4.888 4.340 0.004 0.000 0.288 108 L C -0.407 176.458 176.870 -0.009 0.000 1.033 108 L CA -0.172 54.671 54.840 0.005 0.000 0.807 108 L CB 1.370 43.431 42.059 0.004 0.000 1.209 108 L HN 0.676 nan 8.230 nan 0.000 0.423 109 M N 4.862 124.451 119.600 -0.017 0.000 2.120 109 M HA 0.325 4.807 4.480 0.004 0.000 0.354 109 M C -0.785 175.489 176.300 -0.043 0.000 1.287 109 M CA -0.365 54.926 55.300 -0.015 0.000 1.103 109 M CB 0.438 33.032 32.600 -0.010 0.000 1.623 109 M HN 0.651 nan 8.290 nan 0.000 0.471 110 K N 4.293 124.656 120.400 -0.061 0.000 2.281 110 K HA 0.363 4.685 4.320 0.004 0.000 0.272 110 K C -1.409 175.085 176.600 -0.176 0.000 1.048 110 K CA -0.234 55.963 56.287 -0.151 0.000 0.898 110 K CB 0.762 33.160 32.500 -0.170 0.000 1.128 110 K HN 0.743 nan 8.250 nan 0.000 0.460 111 D N 2.401 122.657 120.400 -0.241 0.000 2.851 111 D HA 0.270 4.912 4.640 0.004 0.000 0.339 111 D C -1.343 174.705 176.300 -0.420 0.000 1.347 111 D CA -0.510 53.389 54.000 -0.169 0.000 0.888 111 D CB 0.606 41.438 40.800 0.052 0.000 1.431 111 D HN 0.283 nan 8.370 nan 0.000 0.509 112 F N 1.436 121.389 119.950 0.005 0.000 2.310 112 F HA 0.469 4.998 4.527 0.004 0.000 0.365 112 F C 0.376 176.181 175.800 0.008 0.000 1.080 112 F CA -0.553 57.441 58.000 -0.009 0.000 1.187 112 F CB 0.439 39.427 39.000 -0.020 0.000 1.465 112 F HN 0.054 nan 8.300 nan 0.000 0.496 113 I N 3.678 124.282 120.570 0.057 0.000 2.379 113 I HA 0.099 4.271 4.170 0.004 0.000 0.290 113 I C 0.979 177.132 176.117 0.060 0.000 1.063 113 I CA -0.107 61.233 61.300 0.067 0.000 1.351 113 I CB 0.833 38.859 38.000 0.043 0.000 1.410 113 I HN 0.480 nan 8.210 nan 0.000 0.505 114 V N 2.854 122.808 119.914 0.066 0.000 3.451 114 V HA 0.276 4.398 4.120 0.004 0.000 0.288 114 V C 0.219 176.328 176.094 0.025 0.000 1.502 114 V CA 0.019 62.344 62.300 0.042 0.000 1.026 114 V CB -0.358 31.490 31.823 0.041 0.000 0.840 114 V HN 0.778 nan 8.190 nan 0.000 0.437 115 K N -0.371 120.047 120.400 0.031 0.000 2.477 115 K HA 0.569 4.892 4.320 0.004 0.000 0.255 115 K C -0.098 176.495 176.600 -0.012 0.000 0.952 115 K CA -0.497 55.791 56.287 0.001 0.000 0.826 115 K CB 2.449 34.956 32.500 0.012 0.000 1.331 115 K HN -0.049 nan 8.250 nan 0.000 0.437 116 E N 0.604 120.735 120.200 -0.114 0.000 2.118 116 E HA -0.213 4.139 4.350 0.004 0.000 0.195 116 E C 1.612 178.209 176.600 -0.005 0.000 0.992 116 E CA 2.031 58.286 56.400 -0.242 0.000 0.804 116 E CB -0.038 29.215 29.700 -0.745 0.000 0.741 116 E HN 0.765 nan 8.360 nan 0.000 0.458 117 S N 0.865 116.583 115.700 0.030 0.000 2.419 117 S HA -0.227 4.245 4.470 0.004 0.000 0.233 117 S C 1.904 176.597 174.600 0.156 0.000 1.016 117 S CA 0.932 59.203 58.200 0.118 0.000 0.974 117 S CB -0.198 63.062 63.200 0.101 0.000 0.786 117 S HN 0.248 nan 8.310 nan 0.000 0.492 118 Q N 0.503 120.391 119.800 0.147 0.000 2.167 118 Q HA 0.115 4.457 4.340 0.004 0.000 0.202 118 Q C 2.090 178.173 176.000 0.138 0.000 0.970 118 Q CA 1.377 57.281 55.803 0.168 0.000 0.855 118 Q CB -0.361 28.475 28.738 0.164 0.000 0.911 118 Q HN 0.641 nan 8.270 nan 0.000 0.438 119 I N 0.726 121.407 120.570 0.185 0.000 2.353 119 I HA -0.221 3.951 4.170 0.004 0.000 0.248 119 I C 1.444 177.645 176.117 0.139 0.000 1.119 119 I CA 0.720 62.142 61.300 0.204 0.000 1.417 119 I CB -0.147 38.086 38.000 0.388 0.000 1.078 119 I HN 0.121 nan 8.210 nan 0.000 0.421 120 D N 1.110 121.663 120.400 0.256 0.000 2.117 120 D HA -0.183 4.459 4.640 0.004 0.000 0.197 120 D C 1.703 178.036 176.300 0.054 0.000 0.987 120 D CA 1.299 55.412 54.000 0.188 0.000 0.829 120 D CB -0.365 40.603 40.800 0.280 0.000 0.961 120 D HN 0.290 nan 8.370 nan 0.000 0.460 121 D N 0.787 121.204 120.400 0.029 0.000 2.104 121 D HA -0.124 4.518 4.640 0.004 0.000 0.194 121 D C 2.068 178.214 176.300 -0.256 0.000 0.994 121 D CA 1.404 55.318 54.000 -0.142 0.000 0.830 121 D CB -0.407 40.238 40.800 -0.259 0.000 0.959 121 D HN 0.145 nan 8.370 nan 0.000 0.452 122 A N 0.169 122.889 122.820 -0.167 0.000 1.908 122 A HA -0.238 4.084 4.320 0.004 0.000 0.218 122 A C 2.233 179.711 177.584 -0.176 0.000 1.181 122 A CA 1.511 53.451 52.037 -0.162 0.000 0.627 122 A CB -1.101 17.858 19.000 -0.068 0.000 0.818 122 A HN 0.362 nan 8.150 nan 0.000 0.445 123 Y N 1.120 121.218 120.300 -0.337 0.000 2.200 123 Y HA -0.202 4.350 4.550 0.003 0.000 0.290 123 Y C 2.074 177.819 175.900 -0.259 0.000 1.137 123 Y CA 2.165 60.017 58.100 -0.414 0.000 1.163 123 Y CB -0.561 37.345 38.460 -0.923 0.000 0.988 123 Y HN 0.463 nan 8.280 nan 0.000 0.518 124 N N -0.491 118.101 118.700 -0.181 0.000 2.244 124 N HA -0.153 4.589 4.740 0.004 0.000 0.183 124 N C 1.345 176.743 175.510 -0.187 0.000 1.016 124 N CA 0.854 53.821 53.050 -0.139 0.000 0.866 124 N CB -0.117 38.413 38.487 0.072 0.000 0.980 124 N HN 0.206 nan 8.380 nan 0.000 0.430 125 L N -0.481 120.582 121.223 -0.267 0.000 2.291 125 L HA 0.080 4.422 4.340 0.004 0.000 0.214 125 L C 1.645 178.362 176.870 -0.255 0.000 1.120 125 L CA 1.354 55.997 54.840 -0.328 0.000 0.799 125 L CB -1.107 40.670 42.059 -0.469 0.000 0.925 125 L HN 0.398 nan 8.230 nan 0.000 0.446 126 G N -2.117 106.517 108.800 -0.277 0.000 2.175 126 G HA2 -0.128 3.835 3.960 0.004 0.000 0.182 126 G HA3 -0.128 3.835 3.960 0.004 0.000 0.182 126 G C 0.540 175.329 174.900 -0.186 0.000 1.003 126 G CA 0.041 44.997 45.100 -0.240 0.000 0.666 126 G HN 0.628 nan 8.290 nan 0.000 0.506 127 A N 0.140 122.856 122.820 -0.173 0.000 2.425 127 A HA 0.569 4.891 4.320 0.004 0.000 0.242 127 A C 1.027 178.562 177.584 -0.081 0.000 1.077 127 A CA 0.805 52.778 52.037 -0.106 0.000 0.781 127 A CB 0.351 19.299 19.000 -0.087 0.000 1.020 127 A HN 0.179 nan 8.150 nan 0.000 0.494 128 D N -0.735 119.641 120.400 -0.039 0.000 2.392 128 D HA 0.129 4.771 4.640 0.004 0.000 0.206 128 D C 0.363 176.678 176.300 0.024 0.000 1.046 128 D CA 1.237 55.231 54.000 -0.011 0.000 0.865 128 D CB 0.684 41.475 40.800 -0.014 0.000 0.969 128 D HN 0.542 nan 8.370 nan 0.000 0.509 129 T N -0.298 114.272 114.554 0.027 0.000 2.749 129 T HA 0.429 4.781 4.350 0.004 0.000 0.310 129 T C -1.820 172.898 174.700 0.031 0.000 1.496 129 T CA -0.691 61.443 62.100 0.056 0.000 1.006 129 T CB 1.548 70.488 68.868 0.120 0.000 1.457 129 T HN -0.128 nan 8.240 nan 0.000 0.497 130 V N 0.674 120.607 119.914 0.032 0.000 3.102 130 V HA 0.940 5.062 4.120 0.004 0.000 0.312 130 V C -1.113 174.961 176.094 -0.035 0.000 1.135 130 V CA -1.132 61.167 62.300 -0.001 0.000 1.022 130 V CB 1.693 33.528 31.823 0.019 0.000 1.056 130 V HN 0.910 nan 8.190 nan 0.000 0.436 131 L N 2.167 123.343 121.223 -0.079 0.000 2.307 131 L HA 0.717 5.060 4.340 0.004 0.000 0.282 131 L C -0.866 175.938 176.870 -0.110 0.000 1.051 131 L CA -0.173 54.588 54.840 -0.131 0.000 0.804 131 L CB 1.073 43.018 42.059 -0.190 0.000 1.197 131 L HN 0.732 nan 8.230 nan 0.000 0.431 132 L N 6.392 127.553 121.223 -0.103 0.000 2.381 132 L HA 0.515 4.857 4.340 0.004 0.000 0.274 132 L C -0.862 175.955 176.870 -0.089 0.000 0.988 132 L CA -0.534 54.263 54.840 -0.072 0.000 0.824 132 L CB 1.921 43.962 42.059 -0.029 0.000 1.263 132 L HN 0.548 nan 8.230 nan 0.000 0.410 133 I N 3.341 123.861 120.570 -0.083 0.000 2.307 133 I HA 0.134 4.306 4.170 0.004 0.000 0.289 133 I C 1.203 177.298 176.117 -0.036 0.000 1.021 133 I CA -0.420 60.837 61.300 -0.072 0.000 1.224 133 I CB 1.804 39.755 38.000 -0.082 0.000 1.376 133 I HN 0.413 nan 8.210 nan 0.000 0.470 134 V N 5.931 125.826 119.914 -0.032 0.000 2.392 134 V HA -0.276 3.846 4.120 0.004 0.000 0.249 134 V C 2.370 178.458 176.094 -0.010 0.000 1.059 134 V CA 2.178 64.468 62.300 -0.018 0.000 1.051 134 V CB -0.853 30.960 31.823 -0.017 0.000 0.658 134 V HN 0.904 nan 8.190 nan 0.000 0.455 135 K N 1.458 121.852 120.400 -0.010 0.000 2.439 135 K HA -0.025 4.297 4.320 0.004 0.000 0.197 135 K C 1.736 178.329 176.600 -0.012 0.000 1.041 135 K CA 1.707 57.990 56.287 -0.007 0.000 0.970 135 K CB -0.357 32.141 32.500 -0.004 0.000 0.773 135 K HN 0.682 nan 8.250 nan 0.000 0.479 136 I N -2.451 118.113 120.570 -0.010 0.000 4.070 136 I HA 0.244 4.417 4.170 0.004 0.000 0.328 136 I C -0.443 175.670 176.117 -0.007 0.000 1.298 136 I CA -0.629 60.661 61.300 -0.016 0.000 1.173 136 I CB 0.310 38.311 38.000 0.001 0.000 1.051 136 I HN -0.091 nan 8.210 nan 0.000 0.409 137 L N 1.988 123.210 121.223 -0.001 0.000 2.334 137 L HA 0.502 4.845 4.340 0.004 0.000 0.272 137 L C 0.671 177.544 176.870 0.005 0.000 1.020 137 L CA -0.400 54.441 54.840 0.003 0.000 0.812 137 L CB 1.753 43.814 42.059 0.004 0.000 1.264 137 L HN 0.270 nan 8.230 nan 0.000 0.439 138 T N -2.222 112.336 114.554 0.008 0.000 2.816 138 T HA 0.203 4.555 4.350 0.004 0.000 0.282 138 T C 0.955 175.660 174.700 0.007 0.000 0.993 138 T CA -0.350 61.756 62.100 0.010 0.000 0.994 138 T CB 0.726 69.600 68.868 0.011 0.000 1.025 138 T HN 0.681 nan 8.240 nan 0.000 0.529 139 E N 0.210 120.415 120.200 0.007 0.000 2.110 139 E HA -0.173 4.179 4.350 0.004 0.000 0.193 139 E C 2.293 178.897 176.600 0.008 0.000 0.988 139 E CA 0.907 57.311 56.400 0.007 0.000 0.804 139 E CB 0.011 29.715 29.700 0.006 0.000 0.745 139 E HN 0.606 nan 8.360 nan 0.000 0.458 140 R N 0.260 120.764 120.500 0.007 0.000 2.075 140 R HA -0.116 4.226 4.340 0.004 0.000 0.232 140 R C 2.342 178.646 176.300 0.007 0.000 1.126 140 R CA 1.530 57.634 56.100 0.006 0.000 0.963 140 R CB -0.179 30.124 30.300 0.004 0.000 0.858 140 R HN 0.264 nan 8.270 nan 0.000 0.435 141 E N 0.873 121.076 120.200 0.006 0.000 2.077 141 E HA -0.169 4.183 4.350 0.004 0.000 0.193 141 E C 2.092 178.699 176.600 0.011 0.000 0.989 141 E CA 0.807 57.210 56.400 0.005 0.000 0.800 141 E CB -0.080 29.623 29.700 0.004 0.000 0.746 141 E HN 0.248 nan 8.360 nan 0.000 0.452 142 L N 0.999 122.229 121.223 0.012 0.000 2.012 142 L HA -0.250 4.092 4.340 0.004 0.000 0.210 142 L C 2.586 179.470 176.870 0.023 0.000 1.073 142 L CA 1.576 56.425 54.840 0.015 0.000 0.748 142 L CB -0.221 41.843 42.059 0.009 0.000 0.891 142 L HN 0.214 nan 8.230 nan 0.000 0.431 143 E N -0.779 119.433 120.200 0.020 0.000 2.077 143 E HA -0.200 4.152 4.350 0.004 0.000 0.193 143 E C 2.100 178.720 176.600 0.034 0.000 0.989 143 E CA 1.544 57.959 56.400 0.024 0.000 0.800 143 E CB 0.141 29.851 29.700 0.017 0.000 0.746 143 E HN 0.409 nan 8.360 nan 0.000 0.452 144 S N 0.401 116.119 115.700 0.031 0.000 2.355 144 S HA -0.118 4.354 4.470 0.004 0.000 0.222 144 S C 1.752 176.398 174.600 0.077 0.000 1.031 144 S CA 0.676 58.900 58.200 0.040 0.000 0.993 144 S CB -0.197 63.009 63.200 0.011 0.000 0.859 144 S HN 0.193 nan 8.310 nan 0.000 0.453 145 L N 1.293 122.555 121.223 0.066 0.000 2.083 145 L HA -0.006 4.336 4.340 0.004 0.000 0.209 145 L C 2.172 179.124 176.870 0.138 0.000 1.083 145 L CA 1.225 56.130 54.840 0.108 0.000 0.752 145 L CB -1.322 40.777 42.059 0.067 0.000 0.899 145 L HN 0.293 nan 8.230 nan 0.000 0.433 146 L N -0.612 120.664 121.223 0.088 0.000 2.017 146 L HA -0.155 4.187 4.340 0.004 0.000 0.208 146 L C 2.440 179.359 176.870 0.081 0.000 1.073 146 L CA 1.752 56.637 54.840 0.076 0.000 0.745 146 L CB -0.714 41.375 42.059 0.050 0.000 0.894 146 L HN 0.197 nan 8.230 nan 0.000 0.432 147 E N -1.123 119.125 120.200 0.080 0.000 2.110 147 E HA -0.247 4.105 4.350 0.004 0.000 0.193 147 E C 2.127 178.772 176.600 0.076 0.000 0.988 147 E CA 1.315 57.753 56.400 0.062 0.000 0.804 147 E CB -0.598 29.134 29.700 0.053 0.000 0.745 147 E HN 0.631 nan 8.360 nan 0.000 0.458 148 Y N 1.259 121.559 120.300 0.000 0.000 2.145 148 Y HA -0.203 4.349 4.550 0.004 0.000 0.286 148 Y C 2.276 178.201 175.900 0.041 0.000 1.145 148 Y CA 1.617 59.714 58.100 -0.004 0.000 1.148 148 Y CB -0.513 37.961 38.460 0.024 0.000 0.981 148 Y HN 0.025 nan 8.280 nan 0.000 0.507 149 A N 0.355 123.252 122.820 0.128 0.000 1.908 149 A HA -0.218 4.104 4.320 0.004 0.000 0.218 149 A C 2.287 179.895 177.584 0.040 0.000 1.181 149 A CA 1.876 53.979 52.037 0.111 0.000 0.627 149 A CB -0.628 18.448 19.000 0.127 0.000 0.818 149 A HN 0.524 nan 8.150 nan 0.000 0.445 150 R N 0.244 120.749 120.500 0.008 0.000 2.152 150 R HA -0.096 4.246 4.340 0.004 0.000 0.232 150 R C 2.401 178.651 176.300 -0.083 0.000 1.117 150 R CA 1.377 57.468 56.100 -0.015 0.000 0.981 150 R CB -0.337 29.960 30.300 -0.005 0.000 0.870 150 R HN 0.737 nan 8.270 nan 0.000 0.451 151 S N -0.529 115.055 115.700 -0.193 0.000 2.474 151 S HA -0.118 4.354 4.470 0.004 0.000 0.235 151 S C 1.233 175.595 174.600 -0.396 0.000 0.997 151 S CA 0.704 58.711 58.200 -0.322 0.000 0.949 151 S CB -0.132 62.788 63.200 -0.466 0.000 0.766 151 S HN 0.319 nan 8.310 nan 0.000 0.517 152 Y N 1.721 121.846 120.300 -0.291 0.000 2.457 152 Y HA 0.420 4.972 4.550 0.004 0.000 0.263 152 Y C 1.835 177.653 175.900 -0.138 0.000 1.164 152 Y CA -0.562 57.349 58.100 -0.316 0.000 1.274 152 Y CB -0.022 38.218 38.460 -0.367 0.000 1.097 152 Y HN 0.412 nan 8.280 nan 0.000 0.523 153 G N 0.392 109.210 108.800 0.030 0.000 2.136 153 G HA2 -0.300 3.662 3.960 0.004 0.000 0.242 153 G HA3 -0.300 3.662 3.960 0.004 0.000 0.242 153 G C 0.099 175.030 174.900 0.052 0.000 0.989 153 G CA 0.026 45.146 45.100 0.034 0.000 0.682 153 G HN 0.247 nan 8.290 nan 0.000 0.522 154 M N -0.076 119.566 119.600 0.071 0.000 2.318 154 M HA 0.565 5.048 4.480 0.004 0.000 0.347 154 M C 0.007 176.347 176.300 0.066 0.000 1.175 154 M CA -0.648 54.696 55.300 0.073 0.000 1.075 154 M CB 1.671 34.328 32.600 0.093 0.000 1.614 154 M HN 0.094 nan 8.290 nan 0.000 0.456 155 E N 5.194 125.439 120.200 0.075 0.000 2.102 155 E HA 0.385 4.737 4.350 0.004 0.000 0.263 155 E C -2.523 174.203 176.600 0.209 0.000 0.894 155 E CA -2.070 54.392 56.400 0.103 0.000 0.746 155 E CB 0.973 30.701 29.700 0.047 0.000 1.129 155 E HN 0.169 nan 8.360 nan 0.000 0.416 156 P HA 0.049 nan 4.420 nan 0.000 0.272 156 P C -0.624 176.737 177.300 0.101 0.000 1.223 156 P CA -0.628 62.548 63.100 0.127 0.000 0.784 156 P CB 0.837 32.576 31.700 0.066 0.000 0.923 157 L N 3.566 124.718 121.223 -0.119 0.000 2.278 157 L HA 0.326 4.668 4.340 0.004 0.000 0.287 157 L C -0.231 176.478 176.870 -0.269 0.000 1.072 157 L CA -0.229 54.305 54.840 -0.510 0.000 0.819 157 L CB -0.512 41.123 42.059 -0.706 0.000 1.176 157 L HN 0.220 nan 8.230 nan 0.000 0.435 158 I N 5.178 125.620 120.570 -0.213 0.000 2.312 158 I HA 0.265 4.437 4.170 0.004 0.000 0.290 158 I C 0.162 176.196 176.117 -0.139 0.000 1.008 158 I CA -0.378 60.847 61.300 -0.125 0.000 1.226 158 I CB 1.157 39.123 38.000 -0.058 0.000 1.371 158 I HN 0.636 nan 8.210 nan 0.000 0.468 159 E N 8.263 128.387 120.200 -0.127 0.000 2.200 159 E HA 0.473 4.826 4.350 0.004 0.000 0.283 159 E C -0.892 175.667 176.600 -0.070 0.000 1.015 159 E CA -0.591 55.742 56.400 -0.112 0.000 0.819 159 E CB 1.169 30.796 29.700 -0.122 0.000 1.081 159 E HN 0.612 nan 8.360 nan 0.000 0.397 160 I N 1.414 121.950 120.570 -0.057 0.000 2.797 160 I HA 0.463 4.635 4.170 0.004 0.000 0.307 160 I C -0.046 176.058 176.117 -0.022 0.000 1.033 160 I CA -0.834 60.446 61.300 -0.033 0.000 1.071 160 I CB 2.033 40.016 38.000 -0.028 0.000 1.255 160 I HN 0.536 nan 8.210 nan 0.000 0.445 161 N N 0.982 119.677 118.700 -0.009 0.000 2.075 161 N HA 0.079 4.822 4.740 0.004 0.000 0.226 161 N C -0.963 174.550 175.510 0.005 0.000 1.343 161 N CA 0.089 53.140 53.050 0.002 0.000 0.881 161 N CB 0.923 39.417 38.487 0.013 0.000 1.100 161 N HN 0.939 nan 8.380 nan 0.000 0.495 162 D N -1.200 119.202 120.400 0.003 0.000 2.664 162 D HA 0.164 4.807 4.640 0.004 0.000 0.292 162 D C 0.410 176.711 176.300 0.002 0.000 1.214 162 D CA -0.457 53.545 54.000 0.005 0.000 0.932 162 D CB 0.537 41.342 40.800 0.009 0.000 1.420 162 D HN -0.180 nan 8.370 nan 0.000 0.471 163 E N -0.749 119.453 120.200 0.004 0.000 2.110 163 E HA -0.186 4.166 4.350 0.004 0.000 0.193 163 E C 1.139 177.740 176.600 0.003 0.000 0.988 163 E CA 1.078 57.479 56.400 0.003 0.000 0.804 163 E CB -0.117 29.585 29.700 0.004 0.000 0.745 163 E HN 0.427 nan 8.360 nan 0.000 0.458 164 N N 1.074 119.776 118.700 0.004 0.000 2.188 164 N HA -0.157 4.586 4.740 0.004 0.000 0.184 164 N C 1.270 176.781 175.510 0.002 0.000 1.018 164 N CA 1.363 54.415 53.050 0.004 0.000 0.858 164 N CB 0.009 38.499 38.487 0.006 0.000 0.989 164 N HN 0.022 nan 8.380 nan 0.000 0.426 165 D N -0.141 120.259 120.400 0.000 0.000 2.117 165 D HA -0.134 4.508 4.640 0.004 0.000 0.197 165 D C 1.860 178.156 176.300 -0.005 0.000 0.987 165 D CA 0.556 54.554 54.000 -0.004 0.000 0.829 165 D CB -0.371 40.425 40.800 -0.007 0.000 0.961 165 D HN 0.255 nan 8.370 nan 0.000 0.460 166 L N 1.020 122.241 121.223 -0.005 0.000 2.093 166 L HA -0.124 4.219 4.340 0.004 0.000 0.208 166 L C 1.395 178.264 176.870 -0.001 0.000 1.085 166 L CA 1.754 56.591 54.840 -0.005 0.000 0.755 166 L CB -0.440 41.616 42.059 -0.004 0.000 0.904 166 L HN -0.151 nan 8.230 nan 0.000 0.435 167 D N -0.225 120.175 120.400 0.000 0.000 2.097 167 D HA -0.198 4.444 4.640 0.004 0.000 0.195 167 D C 2.320 178.621 176.300 0.002 0.000 0.989 167 D CA 1.941 55.943 54.000 0.002 0.000 0.827 167 D CB -0.124 40.678 40.800 0.002 0.000 0.966 167 D HN 0.431 nan 8.370 nan 0.000 0.456 168 I N 1.276 121.847 120.570 0.001 0.000 2.179 168 I HA -0.262 3.911 4.170 0.004 0.000 0.242 168 I C 2.552 178.670 176.117 0.002 0.000 1.088 168 I CA 1.104 62.405 61.300 0.002 0.000 1.357 168 I CB -0.279 37.722 38.000 0.002 0.000 1.051 168 I HN -0.082 nan 8.210 nan 0.000 0.409 169 A N 0.607 123.427 122.820 -0.001 0.000 1.908 169 A HA -0.194 4.128 4.320 0.004 0.000 0.218 169 A C 2.171 179.758 177.584 0.005 0.000 1.181 169 A CA 1.588 53.624 52.037 -0.001 0.000 0.627 169 A CB -0.671 18.325 19.000 -0.007 0.000 0.818 169 A HN 0.306 nan 8.150 nan 0.000 0.445 170 L N -0.659 120.566 121.223 0.004 0.000 2.109 170 L HA -0.008 4.334 4.340 0.004 0.000 0.207 170 L C 2.475 179.349 176.870 0.007 0.000 1.086 170 L CA 1.844 56.687 54.840 0.006 0.000 0.760 170 L CB -0.938 41.124 42.059 0.005 0.000 0.910 170 L HN 0.468 nan 8.230 nan 0.000 0.437 171 R N 0.285 120.789 120.500 0.006 0.000 2.081 171 R HA -0.150 4.192 4.340 0.004 0.000 0.235 171 R C 2.166 178.470 176.300 0.007 0.000 1.131 171 R CA 1.867 57.971 56.100 0.006 0.000 0.960 171 R CB -0.314 29.989 30.300 0.005 0.000 0.856 171 R HN 0.518 nan 8.270 nan 0.000 0.436 172 I N -2.808 117.767 120.570 0.009 0.000 3.444 172 I HA 0.262 4.435 4.170 0.004 0.000 0.287 172 I C 0.724 176.850 176.117 0.014 0.000 1.302 172 I CA 0.798 62.105 61.300 0.011 0.000 1.368 172 I CB 0.210 38.218 38.000 0.012 0.000 1.048 172 I HN 0.301 nan 8.210 nan 0.000 0.487 173 G N 1.603 110.411 108.800 0.014 0.000 2.171 173 G HA2 -0.159 3.804 3.960 0.004 0.000 0.238 173 G HA3 -0.159 3.804 3.960 0.004 0.000 0.238 173 G C 0.320 175.234 174.900 0.024 0.000 1.039 173 G CA -0.069 45.041 45.100 0.016 0.000 0.759 173 G HN 0.957 nan 8.290 nan 0.000 0.501 174 A N -0.480 122.355 122.820 0.025 0.000 2.511 174 A HA 0.649 4.971 4.320 0.004 0.000 0.242 174 A C 1.277 178.892 177.584 0.051 0.000 1.069 174 A CA 0.817 52.878 52.037 0.039 0.000 0.763 174 A CB 0.218 19.234 19.000 0.026 0.000 1.001 174 A HN 0.600 nan 8.150 nan 0.000 0.498 175 R N 0.517 121.066 120.500 0.082 0.000 2.404 175 R HA 0.183 4.526 4.340 0.004 0.000 0.237 175 R C -1.004 175.397 176.300 0.168 0.000 0.907 175 R CA 0.112 56.262 56.100 0.084 0.000 1.063 175 R CB 0.705 31.034 30.300 0.048 0.000 1.134 175 R HN 0.580 nan 8.270 nan 0.000 0.529 176 F N 1.799 121.732 119.950 -0.027 0.000 2.828 176 F HA 0.498 5.026 4.527 0.003 0.000 0.355 176 F C -1.208 174.569 175.800 -0.039 0.000 1.200 176 F CA -1.915 56.063 58.000 -0.037 0.000 1.062 176 F CB 0.704 39.683 39.000 -0.035 0.000 1.351 176 F HN -0.219 nan 8.300 nan 0.000 0.504 177 I N 3.916 124.491 120.570 0.009 0.000 2.530 177 I HA 0.590 4.763 4.170 0.004 0.000 0.297 177 I C 0.354 176.356 176.117 -0.192 0.000 1.011 177 I CA -1.040 60.191 61.300 -0.116 0.000 1.107 177 I CB 2.213 40.189 38.000 -0.040 0.000 1.285 177 I HN 0.681 nan 8.210 nan 0.000 0.436 178 G N 6.024 114.694 108.800 -0.218 0.000 2.417 178 G HA2 0.675 4.637 3.960 0.004 0.000 0.320 178 G HA3 0.675 4.637 3.960 0.004 0.000 0.320 178 G C -0.939 173.890 174.900 -0.118 0.000 1.204 178 G CA -0.346 44.635 45.100 -0.198 0.000 0.923 178 G HN 0.375 nan 8.290 nan 0.000 0.466 179 I N 2.291 122.807 120.570 -0.090 0.000 2.306 179 I HA 0.198 4.370 4.170 0.004 0.000 0.288 179 I C -0.001 176.093 176.117 -0.039 0.000 1.036 179 I CA -0.892 60.376 61.300 -0.054 0.000 1.221 179 I CB 1.282 39.259 38.000 -0.039 0.000 1.385 179 I HN 0.273 nan 8.210 nan 0.000 0.472 180 N N 3.383 122.066 118.700 -0.029 0.000 2.422 180 N HA 0.102 4.845 4.740 0.004 0.000 0.264 180 N C 1.092 176.608 175.510 0.010 0.000 1.063 180 N CA 0.024 53.069 53.050 -0.009 0.000 0.959 180 N CB 1.222 39.707 38.487 -0.004 0.000 1.087 180 N HN 0.614 nan 8.380 nan 0.000 0.483 181 S N 2.852 118.562 115.700 0.017 0.000 2.489 181 S HA -0.006 4.467 4.470 0.004 0.000 0.228 181 S C 0.918 175.538 174.600 0.034 0.000 0.995 181 S CA 0.221 58.435 58.200 0.023 0.000 0.934 181 S CB 0.251 63.465 63.200 0.024 0.000 0.771 181 S HN 0.586 nan 8.310 nan 0.000 0.522 182 R N 1.823 122.349 120.500 0.045 0.000 2.297 182 R HA 0.205 4.547 4.340 0.004 0.000 0.308 182 R C -1.300 175.046 176.300 0.077 0.000 1.029 182 R CA -0.481 55.657 56.100 0.063 0.000 0.929 182 R CB 0.509 30.858 30.300 0.081 0.000 1.046 182 R HN 0.103 nan 8.270 nan 0.000 0.461 183 D N 5.105 125.552 120.400 0.078 0.000 2.325 183 D HA 0.018 4.660 4.640 0.004 0.000 0.251 183 D C 1.246 177.632 176.300 0.144 0.000 1.196 183 D CA -0.023 54.030 54.000 0.087 0.000 0.866 183 D CB 0.993 41.834 40.800 0.069 0.000 1.101 183 D HN 0.606 nan 8.370 nan 0.000 0.476 184 L N 3.115 124.441 121.223 0.171 0.000 2.127 184 L HA -0.139 4.203 4.340 0.004 0.000 0.211 184 L C 2.240 179.321 176.870 0.352 0.000 1.089 184 L CA 1.011 56.032 54.840 0.301 0.000 0.757 184 L CB -0.170 42.038 42.059 0.248 0.000 0.899 184 L HN 0.558 nan 8.230 nan 0.000 0.434 185 E N -0.081 120.223 120.200 0.173 0.000 2.046 185 E HA -0.200 4.152 4.350 0.004 0.000 0.190 185 E C 1.960 178.692 176.600 0.219 0.000 0.982 185 E CA 1.815 58.301 56.400 0.144 0.000 0.800 185 E CB 0.178 29.901 29.700 0.038 0.000 0.756 185 E HN 0.511 nan 8.360 nan 0.000 0.449 186 T N -2.276 112.370 114.554 0.153 0.000 3.037 186 T HA 0.154 4.506 4.350 0.004 0.000 0.251 186 T C 1.309 176.060 174.700 0.086 0.000 1.079 186 T CA 0.309 62.474 62.100 0.107 0.000 1.067 186 T CB 0.085 68.993 68.868 0.066 0.000 0.948 186 T HN 0.316 nan 8.240 nan 0.000 0.496 187 L N -0.382 120.910 121.223 0.116 0.000 4.884 187 L HA -0.167 4.175 4.340 0.004 0.000 0.430 187 L C -0.009 176.886 176.870 0.041 0.000 1.087 187 L CA 0.541 55.421 54.840 0.066 0.000 1.033 187 L CB -2.000 40.042 42.059 -0.028 0.000 2.030 187 L HN 0.468 nan 8.230 nan 0.000 0.762 188 E N 0.871 121.099 120.200 0.047 0.000 2.331 188 E HA 0.475 4.827 4.350 0.004 0.000 0.272 188 E C 0.105 176.727 176.600 0.037 0.000 1.036 188 E CA -0.398 56.022 56.400 0.033 0.000 0.864 188 E CB 1.424 31.143 29.700 0.031 0.000 1.035 188 E HN 0.196 nan 8.360 nan 0.000 0.408 189 I N 2.911 123.498 120.570 0.029 0.000 2.392 189 I HA 0.184 4.356 4.170 0.004 0.000 0.295 189 I C -0.023 176.108 176.117 0.024 0.000 0.985 189 I CA -0.528 60.789 61.300 0.029 0.000 1.221 189 I CB 1.164 39.180 38.000 0.027 0.000 1.366 189 I HN 0.359 nan 8.210 nan 0.000 0.467 190 N N 6.007 124.722 118.700 0.024 0.000 2.607 190 N HA 0.197 4.939 4.740 0.004 0.000 0.271 190 N C 0.165 175.686 175.510 0.019 0.000 1.142 190 N CA -0.406 52.656 53.050 0.020 0.000 0.810 190 N CB 1.175 39.674 38.487 0.020 0.000 1.306 190 N HN 0.495 nan 8.380 nan 0.000 0.536 191 K N 0.816 121.226 120.400 0.018 0.000 2.217 191 K HA -0.105 4.217 4.320 0.004 0.000 0.202 191 K C 0.958 177.568 176.600 0.016 0.000 1.051 191 K CA 0.758 57.056 56.287 0.018 0.000 0.952 191 K CB 0.462 32.972 32.500 0.017 0.000 0.736 191 K HN 0.373 nan 8.250 nan 0.000 0.453 192 E N 2.052 122.261 120.200 0.015 0.000 2.072 192 E HA -0.165 4.187 4.350 0.004 0.000 0.190 192 E C 1.639 178.246 176.600 0.013 0.000 0.982 192 E CA 1.205 57.614 56.400 0.014 0.000 0.803 192 E CB -0.305 29.402 29.700 0.012 0.000 0.755 192 E HN 0.241 nan 8.360 nan 0.000 0.453 193 N N -0.033 118.675 118.700 0.013 0.000 2.166 193 N HA -0.238 4.504 4.740 0.004 0.000 0.186 193 N C 1.921 177.437 175.510 0.011 0.000 1.019 193 N CA 1.367 54.425 53.050 0.012 0.000 0.856 193 N CB -0.120 38.375 38.487 0.013 0.000 0.993 193 N HN 0.330 nan 8.380 nan 0.000 0.426 194 Q N 0.710 120.517 119.800 0.012 0.000 2.084 194 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 194 Q C 2.059 178.065 176.000 0.011 0.000 0.978 194 Q CA 1.226 57.035 55.803 0.010 0.000 0.844 194 Q CB 0.041 28.787 28.738 0.014 0.000 0.898 194 Q HN 0.387 nan 8.270 nan 0.000 0.426 195 R N 0.223 120.731 120.500 0.014 0.000 2.096 195 R HA -0.096 4.246 4.340 0.004 0.000 0.235 195 R C 2.489 178.796 176.300 0.012 0.000 1.127 195 R CA 1.219 57.329 56.100 0.016 0.000 0.968 195 R CB -0.210 30.101 30.300 0.018 0.000 0.861 195 R HN 0.156 nan 8.270 nan 0.000 0.440 196 K N 1.389 121.795 120.400 0.010 0.000 2.026 196 K HA -0.127 4.195 4.320 0.004 0.000 0.208 196 K C 2.011 178.615 176.600 0.006 0.000 1.048 196 K CA 1.288 57.580 56.287 0.008 0.000 0.929 196 K CB -0.078 32.427 32.500 0.008 0.000 0.713 196 K HN 0.168 nan 8.250 nan 0.000 0.439 197 L N 0.800 122.026 121.223 0.004 0.000 2.056 197 L HA -0.156 4.187 4.340 0.004 0.000 0.207 197 L C 2.520 179.389 176.870 -0.001 0.000 1.078 197 L CA 0.891 55.732 54.840 0.001 0.000 0.749 197 L CB -0.324 41.734 42.059 -0.002 0.000 0.901 197 L HN 0.160 nan 8.230 nan 0.000 0.433 198 I N -0.639 119.930 120.570 -0.001 0.000 2.264 198 I HA -0.304 3.868 4.170 0.004 0.000 0.248 198 I C 2.406 178.524 176.117 0.001 0.000 1.111 198 I CA 1.221 62.519 61.300 -0.003 0.000 1.382 198 I CB -0.204 37.797 38.000 0.000 0.000 1.060 198 I HN 0.172 nan 8.210 nan 0.000 0.418 199 S N 0.068 115.771 115.700 0.005 0.000 2.481 199 S HA -0.013 4.460 4.470 0.004 0.000 0.231 199 S C 1.779 176.382 174.600 0.005 0.000 0.996 199 S CA 0.978 59.182 58.200 0.007 0.000 0.942 199 S CB -0.088 63.117 63.200 0.008 0.000 0.768 199 S HN 0.402 nan 8.310 nan 0.000 0.520 200 M N 0.368 119.970 119.600 0.003 0.000 2.509 200 M HA 0.256 4.738 4.480 0.004 0.000 0.250 200 M C -0.048 176.253 176.300 0.003 0.000 1.132 200 M CA 0.337 55.639 55.300 0.003 0.000 1.080 200 M CB 0.053 32.654 32.600 0.003 0.000 1.408 200 M HN 0.121 nan 8.290 nan 0.000 0.484 201 I N 1.906 122.477 120.570 0.001 0.000 2.556 201 I HA 0.113 4.285 4.170 0.004 0.000 0.284 201 I C -1.930 174.189 176.117 0.004 0.000 1.114 201 I CA -1.889 59.412 61.300 0.002 0.000 1.418 201 I CB 0.184 38.183 38.000 -0.001 0.000 1.394 201 I HN -0.171 nan 8.210 nan 0.000 0.552 202 P HA -0.023 nan 4.420 nan 0.000 0.266 202 P C 0.612 177.916 177.300 0.007 0.000 1.195 202 P CA -0.028 63.076 63.100 0.006 0.000 0.768 202 P CB 0.561 32.265 31.700 0.007 0.000 0.838 203 S N 1.349 117.052 115.700 0.006 0.000 2.474 203 S HA -0.183 4.290 4.470 0.004 0.000 0.235 203 S C 1.187 175.791 174.600 0.005 0.000 0.997 203 S CA 1.211 59.415 58.200 0.006 0.000 0.949 203 S CB -1.160 62.043 63.200 0.006 0.000 0.766 203 S HN 0.696 nan 8.310 nan 0.000 0.517 204 N N 1.138 119.842 118.700 0.005 0.000 2.461 204 N HA 0.040 4.783 4.740 0.004 0.000 0.188 204 N C 0.488 176.002 175.510 0.007 0.000 1.134 204 N CA 0.242 53.294 53.050 0.003 0.000 0.878 204 N CB 0.030 38.518 38.487 0.002 0.000 0.972 204 N HN 0.436 nan 8.380 nan 0.000 0.456 205 V N -0.074 119.850 119.914 0.015 0.000 2.539 205 V HA 0.400 4.522 4.120 0.004 0.000 0.292 205 V C 0.122 176.242 176.094 0.043 0.000 1.045 205 V CA -0.832 61.488 62.300 0.033 0.000 0.945 205 V CB 1.617 33.463 31.823 0.040 0.000 0.993 205 V HN -0.107 nan 8.190 nan 0.000 0.464 206 V N 6.472 126.432 119.914 0.076 0.000 2.439 206 V HA 0.290 4.412 4.120 0.004 0.000 0.271 206 V C 0.571 176.768 176.094 0.172 0.000 1.040 206 V CA -0.101 62.260 62.300 0.103 0.000 1.002 206 V CB 0.329 32.180 31.823 0.048 0.000 1.000 206 V HN 0.969 nan 8.190 nan 0.000 0.477 207 K N 4.132 124.567 120.400 0.059 0.000 2.206 207 K HA 0.697 5.020 4.320 0.004 0.000 0.264 207 K C -1.120 175.432 176.600 -0.081 0.000 0.967 207 K CA -0.617 55.664 56.287 -0.010 0.000 0.844 207 K CB 2.190 34.665 32.500 -0.042 0.000 1.099 207 K HN 0.426 nan 8.250 nan 0.000 0.441 208 V N 2.329 122.170 119.914 -0.122 0.000 2.444 208 V HA 0.388 4.510 4.120 0.004 0.000 0.294 208 V C -0.306 175.679 176.094 -0.182 0.000 1.022 208 V CA -1.024 61.163 62.300 -0.190 0.000 0.850 208 V CB 1.514 33.230 31.823 -0.178 0.000 0.992 208 V HN 0.920 nan 8.190 nan 0.000 0.426 209 A N 4.713 127.398 122.820 -0.224 0.000 2.366 209 A HA 0.673 4.995 4.320 0.004 0.000 0.272 209 A C 0.016 177.582 177.584 -0.029 0.000 1.135 209 A CA -0.254 51.730 52.037 -0.088 0.000 0.804 209 A CB 0.243 19.244 19.000 0.001 0.000 1.064 209 A HN 0.862 nan 8.150 nan 0.000 0.499 210 E N 1.398 121.588 120.200 -0.017 0.000 2.266 210 E HA 0.627 4.980 4.350 0.004 0.000 0.268 210 E C -0.922 175.690 176.600 0.019 0.000 0.879 210 E CA -0.680 55.718 56.400 -0.004 0.000 0.762 210 E CB 1.765 31.445 29.700 -0.033 0.000 1.199 210 E HN 0.780 nan 8.360 nan 0.000 0.422 211 S N 0.427 116.146 115.700 0.032 0.000 3.161 211 S HA -0.028 4.444 4.470 0.004 0.000 0.856 211 S C 0.764 175.384 174.600 0.035 0.000 1.047 211 S CA 0.249 58.473 58.200 0.040 0.000 1.225 211 S CB -0.595 62.632 63.200 0.044 0.000 0.864 211 S HN 1.296 nan 8.310 nan 0.000 0.251 212 G N 0.821 109.643 108.800 0.037 0.000 2.166 212 G HA2 -0.294 3.669 3.960 0.004 0.000 0.260 212 G HA3 -0.294 3.669 3.960 0.004 0.000 0.260 212 G C 0.040 174.947 174.900 0.011 0.000 0.986 212 G CA 0.599 45.715 45.100 0.027 0.000 0.683 212 G HN 1.005 nan 8.290 nan 0.000 0.527 213 I N 1.300 121.865 120.570 -0.008 0.000 2.371 213 I HA 0.406 4.579 4.170 0.004 0.000 0.290 213 I C 1.312 177.388 176.117 -0.069 0.000 1.028 213 I CA 0.488 61.740 61.300 -0.080 0.000 1.345 213 I CB 1.571 39.477 38.000 -0.157 0.000 1.407 213 I HN 0.239 nan 8.210 nan 0.000 0.501 214 S N 2.969 118.643 115.700 -0.043 0.000 2.733 214 S HA 0.303 4.776 4.470 0.004 0.000 0.270 214 S C 0.149 174.905 174.600 0.260 0.000 1.062 214 S CA -0.547 57.740 58.200 0.145 0.000 1.256 214 S CB 0.499 63.776 63.200 0.127 0.000 1.187 214 S HN 0.526 nan 8.310 nan 0.000 0.666 215 E N 1.299 121.531 120.200 0.053 0.000 2.317 215 E HA 0.395 4.747 4.350 0.004 0.000 0.270 215 E C 0.084 176.673 176.600 -0.018 0.000 0.885 215 E CA -0.678 55.809 56.400 0.145 0.000 0.760 215 E CB 1.896 31.638 29.700 0.070 0.000 1.227 215 E HN 0.106 nan 8.360 nan 0.000 0.434 216 R N 1.991 122.581 120.500 0.150 0.000 2.096 216 R HA -0.181 4.161 4.340 0.004 0.000 0.235 216 R C 1.276 177.535 176.300 -0.067 0.000 1.127 216 R CA 2.283 58.410 56.100 0.045 0.000 0.968 216 R CB -0.059 30.322 30.300 0.136 0.000 0.861 216 R HN 0.511 nan 8.270 nan 0.000 0.440 217 N N 0.193 118.876 118.700 -0.029 0.000 2.289 217 N HA -0.178 4.564 4.740 0.004 0.000 0.184 217 N C 1.502 176.972 175.510 -0.067 0.000 1.016 217 N CA 1.166 54.193 53.050 -0.039 0.000 0.872 217 N CB -0.325 38.155 38.487 -0.012 0.000 0.973 217 N HN 0.252 nan 8.380 nan 0.000 0.433 218 E N 0.510 120.654 120.200 -0.093 0.000 2.072 218 E HA -0.063 4.289 4.350 0.004 0.000 0.191 218 E C 1.903 178.409 176.600 -0.156 0.000 0.985 218 E CA 0.813 57.154 56.400 -0.099 0.000 0.801 218 E CB -0.120 29.514 29.700 -0.109 0.000 0.750 218 E HN 0.497 nan 8.360 nan 0.000 0.452 219 I N 0.925 121.306 120.570 -0.315 0.000 2.179 219 I HA -0.260 3.913 4.170 0.004 0.000 0.242 219 I C 2.353 178.271 176.117 -0.331 0.000 1.088 219 I CA 1.050 61.995 61.300 -0.592 0.000 1.357 219 I CB -0.162 37.361 38.000 -0.795 0.000 1.051 219 I HN 0.002 nan 8.210 nan 0.000 0.409 220 E N 0.991 121.081 120.200 -0.183 0.000 2.085 220 E HA -0.221 4.131 4.350 0.004 0.000 0.194 220 E C 2.033 178.625 176.600 -0.013 0.000 0.994 220 E CA 1.334 57.690 56.400 -0.073 0.000 0.801 220 E CB -0.114 29.558 29.700 -0.047 0.000 0.743 220 E HN 0.461 nan 8.360 nan 0.000 0.453 221 E N -0.506 119.686 120.200 -0.013 0.000 2.072 221 E HA -0.157 4.195 4.350 0.004 0.000 0.191 221 E C 1.807 178.443 176.600 0.059 0.000 0.985 221 E CA 0.618 57.030 56.400 0.019 0.000 0.801 221 E CB -0.057 29.649 29.700 0.010 0.000 0.750 221 E HN 0.101 nan 8.360 nan 0.000 0.452 222 L N 0.820 122.101 121.223 0.097 0.000 2.083 222 L HA -0.141 4.202 4.340 0.004 0.000 0.209 222 L C 2.361 179.369 176.870 0.229 0.000 1.083 222 L CA 1.476 56.432 54.840 0.194 0.000 0.752 222 L CB -0.760 41.528 42.059 0.382 0.000 0.899 222 L HN -0.011 nan 8.230 nan 0.000 0.433 223 R N 1.042 121.707 120.500 0.275 0.000 2.120 223 R HA -0.193 4.149 4.340 0.004 0.000 0.234 223 R C 2.150 178.528 176.300 0.130 0.000 1.123 223 R CA 1.687 57.944 56.100 0.262 0.000 0.975 223 R CB -0.227 30.213 30.300 0.234 0.000 0.866 223 R HN 0.549 nan 8.270 nan 0.000 0.446 224 K N -1.004 119.450 120.400 0.090 0.000 2.366 224 K HA -0.023 4.299 4.320 0.004 0.000 0.198 224 K C 1.135 177.765 176.600 0.050 0.000 1.044 224 K CA 0.824 57.147 56.287 0.058 0.000 0.973 224 K CB -0.017 32.508 32.500 0.042 0.000 0.767 224 K HN 0.049 nan 8.250 nan 0.000 0.475 225 L N 0.570 121.828 121.223 0.058 0.000 2.554 225 L HA 0.234 4.576 4.340 0.004 0.000 0.226 225 L C 1.326 178.215 176.870 0.033 0.000 1.137 225 L CA 1.514 56.379 54.840 0.042 0.000 0.863 225 L CB -0.180 41.905 42.059 0.044 0.000 0.985 225 L HN 0.667 nan 8.230 nan 0.000 0.451 226 G N -1.659 107.164 108.800 0.039 0.000 2.184 226 G HA2 -0.213 3.749 3.960 0.004 0.000 0.206 226 G HA3 -0.213 3.749 3.960 0.004 0.000 0.206 226 G C 0.274 175.174 174.900 0.001 0.000 0.995 226 G CA -0.000 45.114 45.100 0.023 0.000 0.651 226 G HN 0.055 nan 8.290 nan 0.000 0.511 227 V N 1.048 120.957 119.914 -0.008 0.000 2.585 227 V HA 0.177 4.299 4.120 0.004 0.000 0.296 227 V C 1.498 177.490 176.094 -0.170 0.000 1.035 227 V CA 1.146 63.373 62.300 -0.121 0.000 1.084 227 V CB 1.139 32.850 31.823 -0.186 0.000 0.953 227 V HN 0.432 nan 8.190 nan 0.000 0.483 228 N N 2.364 120.943 118.700 -0.201 0.000 2.336 228 N HA 0.329 5.071 4.740 0.004 0.000 0.177 228 N C 0.262 175.632 175.510 -0.234 0.000 1.018 228 N CA 0.881 53.850 53.050 -0.136 0.000 0.878 228 N CB 0.174 38.628 38.487 -0.054 0.000 0.997 228 N HN 0.809 nan 8.380 nan 0.000 0.433 229 A N -0.315 122.217 122.820 -0.480 0.000 2.593 229 A HA 0.734 5.057 4.320 0.004 0.000 0.290 229 A C -1.858 175.171 177.584 -0.925 0.000 1.126 229 A CA -0.641 51.104 52.037 -0.487 0.000 0.695 229 A CB 0.888 19.817 19.000 -0.119 0.000 1.290 229 A HN 0.038 nan 8.150 nan 0.000 0.414 230 F N -0.078 119.879 119.950 0.012 0.000 2.539 230 F HA 0.564 5.093 4.527 0.003 0.000 0.318 230 F C -0.311 175.484 175.800 -0.009 0.000 1.135 230 F CA -0.448 57.541 58.000 -0.017 0.000 0.915 230 F CB 2.055 41.023 39.000 -0.053 0.000 1.176 230 F HN 0.480 nan 8.300 nan 0.000 0.440 231 L N 5.232 126.511 121.223 0.094 0.000 2.257 231 L HA 0.634 4.976 4.340 0.004 0.000 0.290 231 L C -1.087 175.836 176.870 0.088 0.000 1.044 231 L CA -0.282 54.599 54.840 0.068 0.000 0.810 231 L CB 0.418 42.480 42.059 0.005 0.000 1.193 231 L HN 0.589 nan 8.230 nan 0.000 0.425 232 I N 4.541 125.180 120.570 0.115 0.000 2.466 232 I HA 0.411 4.584 4.170 0.004 0.000 0.289 232 I C 0.553 176.765 176.117 0.159 0.000 1.026 232 I CA -0.309 61.064 61.300 0.122 0.000 1.078 232 I CB 1.923 40.001 38.000 0.130 0.000 1.249 232 I HN 0.678 nan 8.210 nan 0.000 0.429 233 G N 2.433 111.314 108.800 0.135 0.000 2.531 233 G HA2 -0.011 3.951 3.960 0.004 0.000 0.210 233 G HA3 -0.011 3.951 3.960 0.004 0.000 0.210 233 G C 1.137 176.110 174.900 0.122 0.000 1.547 233 G CA 0.345 45.525 45.100 0.134 0.000 0.740 233 G HN 0.485 nan 8.290 nan 0.000 0.611 234 S N 1.557 117.312 115.700 0.090 0.000 2.372 234 S HA -0.226 4.246 4.470 0.004 0.000 0.227 234 S C 2.761 177.416 174.600 0.092 0.000 1.044 234 S CA 2.362 60.603 58.200 0.068 0.000 1.050 234 S CB -0.488 62.744 63.200 0.053 0.000 0.901 234 S HN 0.640 nan 8.310 nan 0.000 0.447 235 S N 1.660 117.441 115.700 0.135 0.000 2.382 235 S HA 0.021 4.493 4.470 0.004 0.000 0.228 235 S C 1.795 176.505 174.600 0.183 0.000 1.027 235 S CA 0.904 59.205 58.200 0.168 0.000 0.991 235 S CB -0.625 62.727 63.200 0.252 0.000 0.823 235 S HN 0.443 nan 8.310 nan 0.000 0.469 236 L N -0.080 121.286 121.223 0.237 0.000 2.179 236 L HA 0.083 4.425 4.340 0.004 0.000 0.208 236 L C 2.818 179.865 176.870 0.295 0.000 1.096 236 L CA 0.699 55.706 54.840 0.278 0.000 0.779 236 L CB -0.443 41.829 42.059 0.354 0.000 0.922 236 L HN 0.306 nan 8.230 nan 0.000 0.443 237 M N -0.431 119.270 119.600 0.167 0.000 2.175 237 M HA -0.135 4.347 4.480 0.004 0.000 0.264 237 M C 2.315 178.633 176.300 0.029 0.000 1.063 237 M CA 1.645 56.950 55.300 0.007 0.000 1.119 237 M CB -0.909 31.611 32.600 -0.133 0.000 1.377 237 M HN 0.185 nan 8.290 nan 0.000 0.415 238 R N -0.219 120.309 120.500 0.047 0.000 2.119 238 R HA -0.020 4.322 4.340 0.004 0.000 0.222 238 R C 0.493 176.821 176.300 0.047 0.000 1.088 238 R CA 0.713 56.832 56.100 0.033 0.000 0.984 238 R CB -0.009 30.308 30.300 0.030 0.000 0.884 238 R HN 0.210 nan 8.270 nan 0.000 0.447 239 N N -0.520 118.225 118.700 0.074 0.000 2.685 239 N HA 0.160 4.902 4.740 0.004 0.000 0.252 239 N C -2.482 173.084 175.510 0.093 0.000 1.261 239 N CA -1.889 51.194 53.050 0.056 0.000 0.768 239 N CB 1.609 40.102 38.487 0.011 0.000 1.304 239 N HN -0.268 nan 8.380 nan 0.000 0.536 240 P HA -0.095 nan 4.420 nan 0.000 0.218 240 P C 0.877 178.336 177.300 0.265 0.000 1.148 240 P CA 0.975 64.249 63.100 0.289 0.000 0.822 240 P CB 0.560 32.448 31.700 0.312 0.000 0.784 241 E N -0.099 120.171 120.200 0.117 0.000 2.209 241 E HA -0.177 4.175 4.350 0.004 0.000 0.196 241 E C 1.736 178.279 176.600 -0.096 0.000 0.993 241 E CA 1.028 57.465 56.400 0.062 0.000 0.819 241 E CB -0.599 29.093 29.700 -0.013 0.000 0.745 241 E HN 0.094 nan 8.360 nan 0.000 0.477 242 K N 0.061 120.341 120.400 -0.199 0.000 2.281 242 K HA -0.167 4.155 4.320 0.004 0.000 0.203 242 K C 2.000 178.163 176.600 -0.729 0.000 1.046 242 K CA 0.685 56.655 56.287 -0.529 0.000 0.938 242 K CB -0.329 31.761 32.500 -0.682 0.000 0.737 242 K HN 0.236 nan 8.250 nan 0.000 0.458 243 I N 2.172 122.501 120.570 -0.401 0.000 2.315 243 I HA -0.299 3.873 4.170 0.004 0.000 0.251 243 I C 1.715 177.574 176.117 -0.430 0.000 1.125 243 I CA 1.685 62.788 61.300 -0.329 0.000 1.392 243 I CB -0.014 37.805 38.000 -0.301 0.000 1.065 243 I HN 0.047 nan 8.210 nan 0.000 0.424 244 K N -0.024 120.091 120.400 -0.474 0.000 2.148 244 K HA -0.151 4.171 4.320 0.004 0.000 0.204 244 K C 1.985 178.444 176.600 -0.234 0.000 1.050 244 K CA 1.598 57.642 56.287 -0.404 0.000 0.942 244 K CB -0.177 32.145 32.500 -0.295 0.000 0.724 244 K HN 0.475 nan 8.250 nan 0.000 0.446 245 E N 0.124 120.166 120.200 -0.263 0.000 2.046 245 E HA -0.108 4.244 4.350 0.004 0.000 0.190 245 E C 1.818 178.418 176.600 -0.000 0.000 0.982 245 E CA 0.901 57.206 56.400 -0.159 0.000 0.800 245 E CB -0.064 29.501 29.700 -0.226 0.000 0.756 245 E HN 0.157 nan 8.360 nan 0.000 0.449 246 F N 0.526 120.421 119.950 -0.090 0.000 2.161 246 F HA -0.138 4.391 4.527 0.003 0.000 0.300 246 F C 2.162 177.907 175.800 -0.091 0.000 1.089 246 F CA 0.655 58.596 58.000 -0.098 0.000 1.282 246 F CB -0.566 38.381 39.000 -0.088 0.000 1.010 246 F HN 0.024 nan 8.300 nan 0.000 0.485 247 I N -0.429 120.202 120.570 0.102 0.000 2.617 247 I HA -0.113 4.060 4.170 0.004 0.000 0.256 247 I C 0.928 177.066 176.117 0.035 0.000 1.167 247 I CA 0.398 61.736 61.300 0.062 0.000 1.469 247 I CB -0.581 37.443 38.000 0.039 0.000 1.098 247 I HN -0.120 nan 8.210 nan 0.000 0.436 248 L N 0.000 121.230 121.223 0.011 0.000 2.949 248 L HA 0.000 4.342 4.340 0.004 0.000 0.249 248 L CA 0.000 54.844 54.840 0.006 0.000 0.813 248 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502