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 1f4u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYDWFSEMRK KDPVYYDGNI WQVFSYRYTK EVLNNFSKFS SDLTGYHERL DATA SEQUENCE EDLRNGKIRF DIPTRYTMLT SDPPLHDELR SMSADIFSPQ KLQTLETFIR DATA SEQUENCE ETTRSLLDSI DPREDDIVKK LAVPLPIIVI SKILGLPIED KEKFKEWSDL DATA SEQUENCE VAFRLGKPGE IFELGKKYLE LIGYVKDHLN SGTEVVSRVV NSNLSDIEKL DATA SEQUENCE GYIILLLIAG NETTTNLISN SVIDFTRFNL WQRIREENLY LKAIEEALRY DATA SEQUENCE SPPVMRTVRK TKERVKLGDQ TIEEGEYVRV WIASANRDEE VFHDGEKFIP DATA SEQUENCE DRNPNPHLSF GSGIHLCLGA PLARLEARIA IEEFSKRFRH IEILDTEKVP DATA SEQUENCE NEVLNGYKRL VVRLKS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.659 176.300 -1.068 0.000 1.140 1 M CA 0.000 54.844 55.300 -0.759 0.000 0.988 1 M CB 0.000 31.997 32.600 -1.006 0.000 1.302 2 Y N 2.600 122.618 120.300 -0.470 0.000 2.151 2 Y HA -0.238 4.301 4.550 -0.019 0.000 0.284 2 Y C 2.212 178.046 175.900 -0.111 0.000 1.166 2 Y CA 2.151 60.137 58.100 -0.190 0.000 1.163 2 Y CB -0.678 37.752 38.460 -0.049 0.000 0.974 2 Y HN 0.325 nan 8.280 nan 0.000 0.511 3 D N -1.364 119.042 120.400 0.010 0.000 2.178 3 D HA -0.193 4.438 4.640 -0.016 0.000 0.202 3 D C 1.791 178.092 176.300 0.002 0.000 0.974 3 D CA 1.083 55.095 54.000 0.019 0.000 0.841 3 D CB -0.598 40.209 40.800 0.011 0.000 0.953 3 D HN 0.482 nan 8.370 nan 0.000 0.478 4 W N 1.306 122.420 121.300 -0.310 0.000 2.381 4 W HA -0.071 4.580 4.660 -0.015 0.000 0.301 4 W C 1.988 178.351 176.519 -0.261 0.000 1.205 4 W CA 0.970 58.107 57.345 -0.347 0.000 1.285 4 W CB -1.018 28.149 29.460 -0.488 0.000 1.133 4 W HN -0.105 nan 8.180 nan 0.000 0.521 5 F N 0.641 120.336 119.950 -0.426 0.000 2.126 5 F HA -0.297 4.225 4.527 -0.010 0.000 0.299 5 F C 2.642 178.241 175.800 -0.336 0.000 1.096 5 F CA 1.305 58.985 58.000 -0.535 0.000 1.255 5 F CB -0.925 37.873 39.000 -0.337 0.000 0.997 5 F HN -0.252 nan 8.300 nan 0.000 0.479 6 S N -0.196 115.524 115.700 0.032 0.000 2.359 6 S HA -0.269 4.192 4.470 -0.016 0.000 0.224 6 S C 1.812 176.379 174.600 -0.055 0.000 1.035 6 S CA 1.578 59.788 58.200 0.017 0.000 1.018 6 S CB -0.464 62.762 63.200 0.043 0.000 0.876 6 S HN 0.416 nan 8.310 nan 0.000 0.448 7 E N 0.432 120.576 120.200 -0.093 0.000 2.051 7 E HA -0.143 4.197 4.350 -0.016 0.000 0.192 7 E C 2.011 178.497 176.600 -0.190 0.000 0.991 7 E CA 1.059 57.398 56.400 -0.103 0.000 0.799 7 E CB -0.064 29.598 29.700 -0.064 0.000 0.748 7 E HN 0.291 nan 8.360 nan 0.000 0.449 8 M N 0.274 119.628 119.600 -0.411 0.000 2.117 8 M HA -0.143 4.328 4.480 -0.016 0.000 0.262 8 M C 2.224 178.340 176.300 -0.307 0.000 1.065 8 M CA 1.404 56.339 55.300 -0.609 0.000 1.114 8 M CB -1.100 30.517 32.600 -1.638 0.000 1.361 8 M HN 0.086 nan 8.290 nan 0.000 0.408 9 R N 0.428 120.813 120.500 -0.192 0.000 2.080 9 R HA -0.167 4.163 4.340 -0.016 0.000 0.236 9 R C 2.298 178.608 176.300 0.018 0.000 1.137 9 R CA 1.689 57.783 56.100 -0.008 0.000 0.943 9 R CB -0.060 30.256 30.300 0.026 0.000 0.846 9 R HN 0.414 nan 8.270 nan 0.000 0.431 10 K N 0.102 120.498 120.400 -0.007 0.000 2.001 10 K HA -0.126 4.185 4.320 -0.016 0.000 0.208 10 K C 2.141 178.755 176.600 0.025 0.000 1.048 10 K CA 1.444 57.740 56.287 0.014 0.000 0.932 10 K CB -0.009 32.494 32.500 0.005 0.000 0.715 10 K HN 0.125 nan 8.250 nan 0.000 0.437 11 K N 0.121 120.522 120.400 0.002 0.000 2.044 11 K HA 0.008 4.318 4.320 -0.016 0.000 0.204 11 K C 0.042 176.681 176.600 0.065 0.000 1.045 11 K CA 0.791 57.093 56.287 0.025 0.000 0.951 11 K CB 0.320 32.821 32.500 0.002 0.000 0.738 11 K HN 0.018 nan 8.250 nan 0.000 0.443 12 D N -0.052 120.375 120.400 0.045 0.000 2.346 12 D HA 0.161 4.791 4.640 -0.016 0.000 0.255 12 D C -2.267 174.158 176.300 0.208 0.000 1.276 12 D CA -1.503 52.590 54.000 0.154 0.000 0.941 12 D CB 1.814 42.763 40.800 0.247 0.000 1.199 12 D HN -0.182 nan 8.370 nan 0.000 0.537 13 P HA -0.098 nan 4.420 nan 0.000 0.215 13 P C 0.424 178.038 177.300 0.523 0.000 1.157 13 P CA 0.746 64.085 63.100 0.399 0.000 0.863 13 P CB 0.577 32.536 31.700 0.432 0.000 0.787 14 V N -0.226 119.942 119.914 0.423 0.000 2.313 14 V HA 0.281 4.392 4.120 -0.016 0.000 0.278 14 V C -0.810 175.628 176.094 0.572 0.000 1.017 14 V CA -0.763 61.790 62.300 0.422 0.000 0.823 14 V CB 0.534 32.451 31.823 0.157 0.000 1.010 14 V HN -0.009 nan 8.190 nan 0.000 0.443 15 Y N 5.258 125.891 120.300 0.554 0.000 2.429 15 Y HA 0.666 5.208 4.550 -0.012 0.000 0.342 15 Y C -1.271 174.826 175.900 0.328 0.000 1.004 15 Y CA -1.125 57.233 58.100 0.430 0.000 1.075 15 Y CB 1.879 40.590 38.460 0.418 0.000 1.214 15 Y HN 0.608 nan 8.280 nan 0.000 0.455 16 Y N 6.820 126.542 120.300 -0.963 0.000 2.363 16 Y HA 0.322 4.864 4.550 -0.014 0.000 0.325 16 Y C -0.603 174.716 175.900 -0.968 0.000 0.984 16 Y CA -1.641 55.781 58.100 -1.131 0.000 1.248 16 Y CB 0.274 37.520 38.460 -2.024 0.000 1.116 16 Y HN 0.833 nan 8.280 nan 0.000 0.470 17 D N 2.334 122.257 120.400 -0.795 0.000 2.252 17 D HA 0.270 4.901 4.640 -0.016 0.000 0.289 17 D C 1.660 177.385 176.300 -0.958 0.000 1.161 17 D CA 0.371 54.062 54.000 -0.515 0.000 1.060 17 D CB -0.238 40.592 40.800 0.050 0.000 1.143 17 D HN 0.517 nan 8.370 nan 0.000 0.519 18 G N -0.992 107.507 108.800 -0.501 0.000 2.424 18 G HA2 -0.186 3.765 3.960 -0.016 0.000 0.214 18 G HA3 -0.186 3.765 3.960 -0.016 0.000 0.214 18 G C 1.203 175.874 174.900 -0.382 0.000 1.202 18 G CA 0.902 45.736 45.100 -0.443 0.000 0.793 18 G HN 0.470 nan 8.290 nan 0.000 0.534 19 N N -0.072 118.524 118.700 -0.172 0.000 2.202 19 N HA 0.143 4.873 4.740 -0.016 0.000 0.191 19 N C 0.821 176.458 175.510 0.212 0.000 1.054 19 N CA 0.190 53.257 53.050 0.029 0.000 0.877 19 N CB -0.075 38.426 38.487 0.024 0.000 1.057 19 N HN 0.323 nan 8.380 nan 0.000 0.456 20 I N -0.234 120.442 120.570 0.177 0.000 2.664 20 I HA 0.233 4.394 4.170 -0.016 0.000 0.308 20 I C -0.775 175.557 176.117 0.359 0.000 0.984 20 I CA -0.690 60.790 61.300 0.300 0.000 1.213 20 I CB 1.121 39.256 38.000 0.225 0.000 1.379 20 I HN 0.162 nan 8.210 nan 0.000 0.501 21 W N 4.484 125.982 121.300 0.330 0.000 2.417 21 W HA 0.418 5.069 4.660 -0.015 0.000 0.317 21 W C -0.597 176.036 176.519 0.191 0.000 1.121 21 W CA -0.212 57.308 57.345 0.291 0.000 1.208 21 W CB 1.055 30.594 29.460 0.131 0.000 1.253 21 W HN 0.305 nan 8.180 nan 0.000 0.533 22 Q N 2.000 122.104 119.800 0.506 0.000 2.353 22 Q HA 0.614 4.945 4.340 -0.016 0.000 0.268 22 Q C -1.220 174.821 176.000 0.069 0.000 1.045 22 Q CA -1.127 54.812 55.803 0.226 0.000 0.811 22 Q CB 2.782 31.723 28.738 0.338 0.000 1.305 22 Q HN 0.180 nan 8.270 nan 0.000 0.447 23 V N 3.031 122.806 119.914 -0.231 0.000 2.444 23 V HA 0.306 4.416 4.120 -0.016 0.000 0.294 23 V C -0.614 175.271 176.094 -0.348 0.000 1.022 23 V CA -0.269 61.948 62.300 -0.139 0.000 0.850 23 V CB 0.836 32.613 31.823 -0.076 0.000 0.992 23 V HN 0.767 nan 8.190 nan 0.000 0.426 24 F N 1.023 121.029 119.950 0.094 0.000 2.727 24 F HA 0.172 4.691 4.527 -0.013 0.000 0.302 24 F C 1.527 177.306 175.800 -0.035 0.000 1.107 24 F CA -0.114 57.851 58.000 -0.058 0.000 1.277 24 F CB 0.153 39.042 39.000 -0.186 0.000 1.079 24 F HN 0.498 nan 8.300 nan 0.000 0.594 25 S N -0.498 115.332 115.700 0.216 0.000 2.562 25 S HA 0.122 4.583 4.470 -0.016 0.000 0.275 25 S C 0.839 175.493 174.600 0.090 0.000 1.281 25 S CA -0.578 57.706 58.200 0.140 0.000 1.045 25 S CB 0.762 64.016 63.200 0.089 0.000 0.962 25 S HN 0.314 nan 8.310 nan 0.000 0.503 26 Y N 3.389 123.700 120.300 0.018 0.000 2.040 26 Y HA -0.288 4.253 4.550 -0.016 0.000 0.275 26 Y C 2.746 178.621 175.900 -0.041 0.000 1.171 26 Y CA 2.484 60.602 58.100 0.030 0.000 1.123 26 Y CB -0.376 38.125 38.460 0.068 0.000 0.963 26 Y HN 0.876 nan 8.280 nan 0.000 0.493 27 R N -1.044 119.489 120.500 0.055 0.000 2.136 27 R HA -0.291 4.040 4.340 -0.016 0.000 0.242 27 R C 2.065 178.242 176.300 -0.204 0.000 1.131 27 R CA 2.626 58.644 56.100 -0.137 0.000 0.937 27 R CB -0.892 29.196 30.300 -0.354 0.000 0.863 27 R HN 0.476 nan 8.270 nan 0.000 0.435 28 Y N 0.258 120.539 120.300 -0.032 0.000 2.314 28 Y HA -0.052 4.488 4.550 -0.016 0.000 0.293 28 Y C 2.625 178.419 175.900 -0.178 0.000 1.129 28 Y CA 1.347 59.394 58.100 -0.087 0.000 1.201 28 Y CB -0.829 37.599 38.460 -0.054 0.000 0.999 28 Y HN 0.131 nan 8.280 nan 0.000 0.541 29 T N 0.076 114.597 114.554 -0.055 0.000 2.720 29 T HA -0.246 4.095 4.350 -0.016 0.000 0.268 29 T C 1.985 176.563 174.700 -0.204 0.000 1.037 29 T CA 1.905 63.908 62.100 -0.161 0.000 1.144 29 T CB -0.184 68.575 68.868 -0.181 0.000 0.864 29 T HN 0.251 nan 8.240 nan 0.000 0.444 30 K N 0.717 120.963 120.400 -0.258 0.000 2.057 30 K HA -0.118 4.193 4.320 -0.016 0.000 0.206 30 K C 2.366 178.899 176.600 -0.110 0.000 1.050 30 K CA 1.478 57.632 56.287 -0.222 0.000 0.935 30 K CB -0.055 32.266 32.500 -0.298 0.000 0.715 30 K HN 0.416 nan 8.250 nan 0.000 0.439 31 E N -0.024 120.136 120.200 -0.067 0.000 2.051 31 E HA -0.181 4.160 4.350 -0.016 0.000 0.192 31 E C 1.776 178.337 176.600 -0.065 0.000 0.991 31 E CA 1.523 57.919 56.400 -0.006 0.000 0.799 31 E CB 0.071 29.829 29.700 0.096 0.000 0.748 31 E HN 0.112 nan 8.360 nan 0.000 0.449 32 V N 1.185 120.945 119.914 -0.258 0.000 2.261 32 V HA -0.274 3.837 4.120 -0.016 0.000 0.246 32 V C 2.513 178.451 176.094 -0.259 0.000 1.047 32 V CA 1.779 63.700 62.300 -0.631 0.000 1.015 32 V CB -0.508 30.783 31.823 -0.887 0.000 0.642 32 V HN 0.365 nan 8.190 nan 0.000 0.446 33 L N -0.060 121.061 121.223 -0.168 0.000 2.127 33 L HA -0.226 4.105 4.340 -0.016 0.000 0.211 33 L C 2.202 179.099 176.870 0.046 0.000 1.089 33 L CA 1.997 56.808 54.840 -0.049 0.000 0.757 33 L CB -0.701 41.325 42.059 -0.056 0.000 0.899 33 L HN 0.468 nan 8.230 nan 0.000 0.434 34 N N -0.730 117.990 118.700 0.034 0.000 2.290 34 N HA -0.109 4.622 4.740 -0.016 0.000 0.179 34 N C 0.922 176.488 175.510 0.093 0.000 1.016 34 N CA 0.099 53.194 53.050 0.075 0.000 0.871 34 N CB 0.108 38.617 38.487 0.036 0.000 0.987 34 N HN 0.137 nan 8.380 nan 0.000 0.431 35 N N 1.578 120.327 118.700 0.081 0.000 2.819 35 N HA -0.047 4.683 4.740 -0.016 0.000 0.284 35 N C -0.090 175.455 175.510 0.059 0.000 1.196 35 N CA -0.120 52.942 53.050 0.020 0.000 1.114 35 N CB -0.182 38.375 38.487 0.117 0.000 1.437 35 N HN 0.235 nan 8.380 nan 0.000 0.518 36 F N 0.587 120.569 119.950 0.054 0.000 2.805 36 F HA 0.211 4.729 4.527 -0.016 0.000 0.301 36 F C 1.246 177.039 175.800 -0.013 0.000 1.196 36 F CA -0.301 57.718 58.000 0.031 0.000 1.439 36 F CB -0.304 38.687 39.000 -0.015 0.000 1.117 36 F HN 0.103 nan 8.300 nan 0.000 0.581 37 S N 0.200 115.735 115.700 -0.275 0.000 2.456 37 S HA 0.077 4.538 4.470 -0.016 0.000 0.224 37 S C 1.650 176.135 174.600 -0.191 0.000 1.035 37 S CA 0.370 58.439 58.200 -0.219 0.000 0.940 37 S CB 0.057 63.055 63.200 -0.336 0.000 0.799 37 S HN 0.436 nan 8.310 nan 0.000 0.508 38 K N -0.054 120.182 120.400 -0.272 0.000 2.367 38 K HA 0.253 4.563 4.320 -0.016 0.000 0.195 38 K C -0.766 175.407 176.600 -0.711 0.000 1.060 38 K CA 0.291 56.273 56.287 -0.508 0.000 1.022 38 K CB 0.453 32.554 32.500 -0.664 0.000 0.894 38 K HN 0.213 nan 8.250 nan 0.000 0.540 39 F N 1.155 121.054 119.950 -0.086 0.000 2.434 39 F HA 0.253 4.771 4.527 -0.015 0.000 0.367 39 F C 0.362 176.138 175.800 -0.039 0.000 1.093 39 F CA -0.893 57.057 58.000 -0.083 0.000 1.085 39 F CB 1.527 40.479 39.000 -0.079 0.000 1.322 39 F HN -0.191 nan 8.300 nan 0.000 0.452 40 S N 1.048 116.772 115.700 0.041 0.000 2.624 40 S HA 0.328 4.789 4.470 -0.016 0.000 0.263 40 S C 0.889 175.496 174.600 0.012 0.000 1.287 40 S CA -0.322 57.887 58.200 0.015 0.000 0.990 40 S CB 0.973 64.128 63.200 -0.075 0.000 0.950 40 S HN 0.521 nan 8.310 nan 0.000 0.561 41 S N 1.097 116.801 115.700 0.006 0.000 2.730 41 S HA 0.177 4.637 4.470 -0.016 0.000 0.244 41 S C -0.446 174.158 174.600 0.008 0.000 1.022 41 S CA -0.445 57.743 58.200 -0.020 0.000 1.014 41 S CB 0.126 63.271 63.200 -0.093 0.000 0.963 41 S HN 0.759 nan 8.310 nan 0.000 0.540 42 D N 2.221 122.603 120.400 -0.030 0.000 2.608 42 D HA 0.178 4.809 4.640 -0.016 0.000 0.224 42 D C 0.690 177.014 176.300 0.040 0.000 1.123 42 D CA 0.027 54.020 54.000 -0.012 0.000 1.030 42 D CB -0.335 40.350 40.800 -0.192 0.000 1.093 42 D HN 0.300 nan 8.370 nan 0.000 0.497 43 L N 0.853 122.131 121.223 0.092 0.000 2.616 43 L HA 0.109 4.440 4.340 -0.016 0.000 0.229 43 L C 1.659 178.635 176.870 0.177 0.000 1.110 43 L CA 0.405 55.326 54.840 0.135 0.000 0.884 43 L CB 0.280 42.430 42.059 0.151 0.000 1.115 43 L HN 0.241 nan 8.230 nan 0.000 0.481 44 T N -4.435 110.201 114.554 0.136 0.000 3.084 44 T HA 0.309 4.649 4.350 -0.016 0.000 0.270 44 T C 1.250 175.914 174.700 -0.061 0.000 1.008 44 T CA 0.325 62.438 62.100 0.022 0.000 0.900 44 T CB 0.816 69.616 68.868 -0.114 0.000 1.084 44 T HN 0.278 nan 8.240 nan 0.000 0.538 45 G N 1.274 110.140 108.800 0.109 0.000 2.176 45 G HA2 -0.353 3.598 3.960 -0.016 0.000 0.252 45 G HA3 -0.353 3.598 3.960 -0.016 0.000 0.252 45 G C 0.271 175.362 174.900 0.318 0.000 1.024 45 G CA 0.340 45.536 45.100 0.160 0.000 0.755 45 G HN 0.639 nan 8.290 nan 0.000 0.507 46 Y N -0.708 119.737 120.300 0.242 0.000 2.293 46 Y HA -0.162 4.378 4.550 -0.016 0.000 0.291 46 Y C 2.735 178.735 175.900 0.167 0.000 1.137 46 Y CA 1.836 60.135 58.100 0.332 0.000 1.202 46 Y CB 0.227 38.878 38.460 0.318 0.000 0.990 46 Y HN 0.532 nan 8.280 nan 0.000 0.537 47 H N 0.035 119.231 119.070 0.210 0.000 2.306 47 H HA -0.106 4.441 4.556 -0.015 0.000 0.307 47 H C 1.491 176.860 175.328 0.068 0.000 1.061 47 H CA 1.569 57.657 56.048 0.066 0.000 1.359 47 H CB -0.402 29.377 29.762 0.028 0.000 1.407 47 H HN 0.423 nan 8.280 nan 0.000 0.517 48 E N 1.782 122.107 120.200 0.208 0.000 2.401 48 E HA -0.103 4.238 4.350 -0.016 0.000 0.203 48 E C 0.247 176.901 176.600 0.090 0.000 1.229 48 E CA 0.303 56.776 56.400 0.121 0.000 1.000 48 E CB -0.300 29.461 29.700 0.102 0.000 1.052 48 E HN 0.623 nan 8.360 nan 0.000 0.497 49 R N -1.208 119.341 120.500 0.082 0.000 2.436 49 R HA 0.070 4.401 4.340 -0.016 0.000 0.209 49 R C 0.653 176.940 176.300 -0.022 0.000 0.593 49 R CA -0.234 55.885 56.100 0.031 0.000 0.818 49 R CB -0.987 29.338 30.300 0.042 0.000 1.400 49 R HN 0.143 nan 8.270 nan 0.000 0.523 50 L N 1.767 122.986 121.223 -0.006 0.000 2.027 50 L HA 0.045 4.375 4.340 -0.016 0.000 0.206 50 L C 2.289 179.123 176.870 -0.060 0.000 1.074 50 L CA 2.341 57.156 54.840 -0.040 0.000 0.745 50 L CB -0.322 41.673 42.059 -0.106 0.000 0.898 50 L HN 0.437 nan 8.230 nan 0.000 0.433 51 E N -0.664 119.508 120.200 -0.046 0.000 2.049 51 E HA -0.294 4.047 4.350 -0.016 0.000 0.198 51 E C 1.863 178.437 176.600 -0.044 0.000 1.007 51 E CA 1.767 58.143 56.400 -0.040 0.000 0.809 51 E CB -0.130 29.555 29.700 -0.026 0.000 0.749 51 E HN 0.523 nan 8.360 nan 0.000 0.450 52 D N 0.269 120.643 120.400 -0.042 0.000 2.133 52 D HA -0.187 4.444 4.640 -0.016 0.000 0.195 52 D C 2.065 178.321 176.300 -0.074 0.000 0.997 52 D CA 0.895 54.867 54.000 -0.045 0.000 0.840 52 D CB -0.233 40.546 40.800 -0.036 0.000 0.947 52 D HN 0.234 nan 8.370 nan 0.000 0.452 53 L N 0.293 121.446 121.223 -0.115 0.000 1.989 53 L HA -0.181 4.150 4.340 -0.016 0.000 0.211 53 L C 2.564 179.370 176.870 -0.106 0.000 1.071 53 L CA 1.121 55.862 54.840 -0.165 0.000 0.749 53 L CB -0.379 41.521 42.059 -0.265 0.000 0.890 53 L HN 0.018 nan 8.230 nan 0.000 0.431 54 R N 0.307 120.761 120.500 -0.077 0.000 2.096 54 R HA -0.075 4.256 4.340 -0.016 0.000 0.235 54 R C 0.961 177.234 176.300 -0.046 0.000 1.127 54 R CA 0.786 56.855 56.100 -0.053 0.000 0.968 54 R CB -0.909 29.365 30.300 -0.043 0.000 0.861 54 R HN 0.402 nan 8.270 nan 0.000 0.440 55 N N 0.871 119.545 118.700 -0.044 0.000 2.802 55 N HA 0.061 4.792 4.740 -0.016 0.000 0.288 55 N C 0.202 175.689 175.510 -0.038 0.000 1.268 55 N CA 0.424 53.453 53.050 -0.035 0.000 1.035 55 N CB 0.162 38.633 38.487 -0.027 0.000 1.353 55 N HN 0.252 nan 8.380 nan 0.000 0.522 56 G N 0.460 109.231 108.800 -0.048 0.000 2.471 56 G HA2 -0.376 3.575 3.960 -0.016 0.000 0.301 56 G HA3 -0.376 3.575 3.960 -0.016 0.000 0.301 56 G C 0.998 175.869 174.900 -0.047 0.000 0.902 56 G CA 1.403 46.470 45.100 -0.054 0.000 1.002 56 G HN 0.612 nan 8.290 nan 0.000 0.509 57 K N -0.524 119.849 120.400 -0.045 0.000 2.397 57 K HA 0.704 5.014 4.320 -0.016 0.000 0.202 57 K C 0.501 177.087 176.600 -0.022 0.000 1.022 57 K CA 0.605 56.877 56.287 -0.024 0.000 1.141 57 K CB 0.319 32.810 32.500 -0.015 0.000 0.857 57 K HN 0.644 nan 8.250 nan 0.000 0.514 58 I N 1.352 121.888 120.570 -0.057 0.000 2.500 58 I HA 0.326 4.487 4.170 -0.016 0.000 0.286 58 I C 0.515 176.566 176.117 -0.110 0.000 1.063 58 I CA -0.774 60.493 61.300 -0.055 0.000 1.062 58 I CB 2.306 40.254 38.000 -0.085 0.000 1.223 58 I HN 0.354 nan 8.210 nan 0.000 0.435 59 R N 3.322 123.730 120.500 -0.155 0.000 2.555 59 R HA 0.249 4.579 4.340 -0.016 0.000 0.312 59 R C -0.126 175.839 176.300 -0.558 0.000 0.938 59 R CA 0.042 55.919 56.100 -0.371 0.000 1.112 59 R CB 0.075 30.063 30.300 -0.520 0.000 1.535 59 R HN 0.384 nan 8.270 nan 0.000 0.525 60 F N 1.537 121.483 119.950 -0.007 0.000 2.647 60 F HA 0.363 4.881 4.527 -0.016 0.000 0.300 60 F C 0.546 176.329 175.800 -0.028 0.000 1.106 60 F CA -0.644 57.346 58.000 -0.015 0.000 1.313 60 F CB 0.407 39.400 39.000 -0.010 0.000 1.007 60 F HN -0.057 nan 8.300 nan 0.000 0.536 61 D N 0.253 120.695 120.400 0.070 0.000 2.451 61 D HA 0.207 4.838 4.640 -0.016 0.000 0.259 61 D C 0.103 176.363 176.300 -0.066 0.000 1.201 61 D CA -0.160 53.864 54.000 0.040 0.000 1.028 61 D CB 1.233 42.100 40.800 0.111 0.000 1.095 61 D HN -0.243 nan 8.370 nan 0.000 0.539 62 I N 2.929 123.421 120.570 -0.130 0.000 2.379 62 I HA 0.066 4.226 4.170 -0.016 0.000 0.290 62 I C -1.351 174.673 176.117 -0.155 0.000 1.063 62 I CA -1.790 59.336 61.300 -0.289 0.000 1.351 62 I CB 0.647 38.539 38.000 -0.180 0.000 1.410 62 I HN 0.187 nan 8.210 nan 0.000 0.505 63 P HA -0.181 nan 4.420 nan 0.000 0.214 63 P C 1.613 178.951 177.300 0.063 0.000 1.169 63 P CA 1.928 65.079 63.100 0.084 0.000 0.908 63 P CB -0.053 31.741 31.700 0.158 0.000 0.791 64 T N -2.574 112.062 114.554 0.137 0.000 2.969 64 T HA -0.203 4.138 4.350 -0.016 0.000 0.271 64 T C 1.772 176.450 174.700 -0.037 0.000 1.127 64 T CA 0.943 63.121 62.100 0.129 0.000 1.102 64 T CB -0.830 68.103 68.868 0.108 0.000 0.855 64 T HN 0.100 nan 8.240 nan 0.000 0.536 65 R N 0.148 120.484 120.500 -0.274 0.000 2.237 65 R HA 0.007 4.338 4.340 -0.016 0.000 0.219 65 R C -0.429 175.311 176.300 -0.932 0.000 1.080 65 R CA 0.647 56.362 56.100 -0.642 0.000 0.995 65 R CB 0.018 29.630 30.300 -1.147 0.000 0.875 65 R HN 0.542 nan 8.270 nan 0.000 0.462 66 Y N 0.261 120.354 120.300 -0.344 0.000 2.686 66 Y HA 0.287 4.828 4.550 -0.015 0.000 0.331 66 Y C -0.326 175.293 175.900 -0.467 0.000 0.996 66 Y CA -0.876 56.705 58.100 -0.865 0.000 1.293 66 Y CB 1.381 39.180 38.460 -1.101 0.000 1.092 66 Y HN -0.080 nan 8.280 nan 0.000 0.524 67 T N -1.706 112.840 114.554 -0.014 0.000 2.864 67 T HA 0.322 4.663 4.350 -0.016 0.000 0.299 67 T C 0.998 175.881 174.700 0.305 0.000 1.166 67 T CA -1.056 61.132 62.100 0.147 0.000 1.007 67 T CB 1.286 70.200 68.868 0.076 0.000 1.219 67 T HN 0.582 nan 8.240 nan 0.000 0.506 68 M N 0.773 120.461 119.600 0.146 0.000 2.202 68 M HA -0.005 4.465 4.480 -0.016 0.000 0.262 68 M C 1.854 178.328 176.300 0.289 0.000 1.063 68 M CA 1.600 57.041 55.300 0.235 0.000 1.097 68 M CB -0.912 31.739 32.600 0.085 0.000 1.382 68 M HN 0.499 nan 8.290 nan 0.000 0.413 69 L N 1.148 122.442 121.223 0.118 0.000 2.129 69 L HA -0.079 4.252 4.340 -0.016 0.000 0.212 69 L C 1.672 178.515 176.870 -0.045 0.000 1.087 69 L CA 1.972 56.811 54.840 -0.002 0.000 0.757 69 L CB -0.559 41.486 42.059 -0.023 0.000 0.896 69 L HN 0.529 nan 8.230 nan 0.000 0.434 70 T N -0.860 113.771 114.554 0.129 0.000 3.327 70 T HA 0.378 4.718 4.350 -0.016 0.000 0.244 70 T C -0.259 174.617 174.700 0.293 0.000 1.074 70 T CA 0.078 62.267 62.100 0.148 0.000 1.156 70 T CB -0.504 68.465 68.868 0.168 0.000 1.087 70 T HN 0.320 nan 8.240 nan 0.000 0.575 71 S N 0.634 116.502 115.700 0.280 0.000 2.588 71 S HA 0.685 5.145 4.470 -0.016 0.000 0.275 71 S C -1.782 172.993 174.600 0.291 0.000 1.130 71 S CA -0.690 57.717 58.200 0.346 0.000 0.855 71 S CB 1.582 64.943 63.200 0.269 0.000 1.116 71 S HN 0.391 nan 8.310 nan 0.000 0.472 72 D N 1.759 122.339 120.400 0.300 0.000 2.374 72 D HA 0.565 5.196 4.640 -0.016 0.000 0.239 72 D C -2.687 173.680 176.300 0.111 0.000 0.991 72 D CA -1.437 52.616 54.000 0.088 0.000 0.960 72 D CB 1.654 42.421 40.800 -0.055 0.000 1.284 72 D HN 0.249 nan 8.370 nan 0.000 0.512 73 P HA 0.168 nan 4.420 nan 0.000 0.274 73 P C -1.674 175.655 177.300 0.048 0.000 1.231 73 P CA -0.880 62.175 63.100 -0.076 0.000 0.790 73 P CB 0.359 31.877 31.700 -0.304 0.000 0.951 74 P HA -0.024 nan 4.420 nan 0.000 0.227 74 P C 1.563 178.830 177.300 -0.055 0.000 1.161 74 P CA 0.724 63.811 63.100 -0.022 0.000 0.788 74 P CB 0.161 31.851 31.700 -0.017 0.000 0.822 75 L N -0.207 120.970 121.223 -0.076 0.000 2.021 75 L HA -0.259 4.072 4.340 -0.016 0.000 0.215 75 L C 2.812 179.621 176.870 -0.102 0.000 1.074 75 L CA 2.109 56.844 54.840 -0.176 0.000 0.760 75 L CB -0.816 40.987 42.059 -0.427 0.000 0.889 75 L HN 0.072 nan 8.230 nan 0.000 0.433 76 H N 0.401 119.401 119.070 -0.117 0.000 2.265 76 H HA -0.243 4.304 4.556 -0.015 0.000 0.295 76 H C 1.940 177.204 175.328 -0.106 0.000 1.084 76 H CA 2.449 58.433 56.048 -0.106 0.000 1.261 76 H CB -0.299 29.347 29.762 -0.194 0.000 1.360 76 H HN 0.410 nan 8.280 nan 0.000 0.487 77 D N 0.434 120.649 120.400 -0.307 0.000 2.149 77 D HA -0.156 4.475 4.640 -0.016 0.000 0.198 77 D C 2.027 178.213 176.300 -0.190 0.000 0.990 77 D CA 1.432 55.259 54.000 -0.288 0.000 0.839 77 D CB -0.249 40.463 40.800 -0.147 0.000 0.948 77 D HN 0.658 nan 8.370 nan 0.000 0.460 78 E N 0.430 120.553 120.200 -0.127 0.000 2.077 78 E HA -0.091 4.250 4.350 -0.016 0.000 0.193 78 E C 2.468 179.051 176.600 -0.029 0.000 0.989 78 E CA 0.448 56.807 56.400 -0.068 0.000 0.800 78 E CB -0.068 29.600 29.700 -0.054 0.000 0.746 78 E HN 0.278 nan 8.360 nan 0.000 0.452 79 L N 0.294 121.499 121.223 -0.030 0.000 2.093 79 L HA -0.124 4.207 4.340 -0.016 0.000 0.208 79 L C 2.701 179.633 176.870 0.104 0.000 1.085 79 L CA 0.913 55.816 54.840 0.106 0.000 0.755 79 L CB -0.257 41.849 42.059 0.077 0.000 0.904 79 L HN 0.031 nan 8.230 nan 0.000 0.435 80 R N -0.328 120.101 120.500 -0.118 0.000 2.115 80 R HA -0.089 4.242 4.340 -0.016 0.000 0.226 80 R C 2.450 178.748 176.300 -0.004 0.000 1.100 80 R CA 1.114 57.153 56.100 -0.102 0.000 0.980 80 R CB 0.039 30.153 30.300 -0.310 0.000 0.875 80 R HN 0.176 nan 8.270 nan 0.000 0.445 81 S N 0.959 116.644 115.700 -0.026 0.000 2.359 81 S HA -0.227 4.233 4.470 -0.016 0.000 0.223 81 S C 1.791 176.414 174.600 0.038 0.000 1.039 81 S CA 1.873 60.072 58.200 -0.002 0.000 1.042 81 S CB -0.219 62.972 63.200 -0.016 0.000 0.915 81 S HN 0.355 nan 8.310 nan 0.000 0.439 82 M N 1.242 120.875 119.600 0.055 0.000 2.331 82 M HA -0.146 4.324 4.480 -0.016 0.000 0.260 82 M C 1.590 177.934 176.300 0.073 0.000 1.072 82 M CA 1.523 56.844 55.300 0.035 0.000 1.065 82 M CB -0.406 32.182 32.600 -0.020 0.000 1.392 82 M HN 0.506 nan 8.290 nan 0.000 0.427 83 S N -2.724 113.070 115.700 0.157 0.000 2.820 83 S HA 0.401 4.862 4.470 -0.016 0.000 0.265 83 S C 1.486 176.226 174.600 0.232 0.000 1.043 83 S CA 0.009 58.344 58.200 0.225 0.000 1.245 83 S CB -0.003 63.420 63.200 0.372 0.000 1.187 83 S HN 0.296 nan 8.310 nan 0.000 0.673 84 A N 3.278 126.178 122.820 0.135 0.000 1.927 84 A HA -0.224 4.087 4.320 -0.016 0.000 0.220 84 A C 1.774 179.435 177.584 0.128 0.000 1.185 84 A CA 2.311 54.409 52.037 0.103 0.000 0.639 84 A CB -1.140 17.884 19.000 0.041 0.000 0.820 84 A HN 0.819 nan 8.150 nan 0.000 0.451 85 D N -0.874 119.587 120.400 0.101 0.000 2.323 85 D HA 0.024 4.655 4.640 -0.016 0.000 0.209 85 D C 1.432 177.772 176.300 0.067 0.000 0.973 85 D CA 0.534 54.578 54.000 0.073 0.000 0.874 85 D CB -0.412 40.411 40.800 0.038 0.000 0.930 85 D HN 0.506 nan 8.370 nan 0.000 0.521 86 I N -0.797 119.827 120.570 0.090 0.000 2.546 86 I HA -0.107 4.053 4.170 -0.016 0.000 0.255 86 I C 1.000 176.999 176.117 -0.197 0.000 1.163 86 I CA 0.746 62.014 61.300 -0.054 0.000 1.457 86 I CB -0.071 37.875 38.000 -0.091 0.000 1.092 86 I HN -0.050 nan 8.210 nan 0.000 0.434 87 F N 0.430 120.395 119.950 0.024 0.000 2.731 87 F HA 0.110 4.627 4.527 -0.015 0.000 0.298 87 F C 1.796 177.602 175.800 0.010 0.000 1.106 87 F CA -0.392 57.621 58.000 0.022 0.000 1.329 87 F CB -0.321 38.692 39.000 0.022 0.000 1.100 87 F HN -0.095 nan 8.300 nan 0.000 0.592 88 S N 1.502 117.292 115.700 0.150 0.000 2.550 88 S HA 0.057 4.518 4.470 -0.016 0.000 0.285 88 S C -2.516 172.118 174.600 0.057 0.000 1.326 88 S CA -1.136 57.115 58.200 0.085 0.000 1.037 88 S CB 0.243 63.477 63.200 0.057 0.000 0.838 88 S HN -0.120 nan 8.310 nan 0.000 0.519 89 P HA 0.186 nan 4.420 nan 0.000 0.272 89 P C 0.390 177.708 177.300 0.029 0.000 1.230 89 P CA 0.138 63.261 63.100 0.039 0.000 0.788 89 P CB 0.344 32.066 31.700 0.035 0.000 0.949 90 Q N -0.337 119.479 119.800 0.027 0.000 2.411 90 Q HA -0.267 4.064 4.340 -0.016 0.000 0.149 90 Q C 1.113 177.119 176.000 0.011 0.000 0.722 90 Q CA 2.097 57.912 55.803 0.020 0.000 1.279 90 Q CB -1.809 26.940 28.738 0.019 0.000 1.189 90 Q HN 0.588 nan 8.270 nan 0.000 1.014 91 K N 0.150 120.554 120.400 0.006 0.000 2.334 91 K HA 0.161 4.472 4.320 -0.016 0.000 0.195 91 K C 1.761 178.347 176.600 -0.024 0.000 1.045 91 K CA 0.275 56.555 56.287 -0.011 0.000 1.004 91 K CB 0.244 32.734 32.500 -0.017 0.000 0.837 91 K HN 0.073 nan 8.250 nan 0.000 0.510 92 L N 0.813 122.032 121.223 -0.007 0.000 2.463 92 L HA 0.105 4.436 4.340 -0.016 0.000 0.219 92 L C 1.915 178.799 176.870 0.023 0.000 1.088 92 L CA 0.889 55.727 54.840 -0.003 0.000 0.849 92 L CB 0.178 42.252 42.059 0.024 0.000 1.012 92 L HN 0.084 nan 8.230 nan 0.000 0.468 93 Q N -0.471 119.345 119.800 0.026 0.000 2.364 93 Q HA -0.152 4.178 4.340 -0.016 0.000 0.209 93 Q C 1.927 177.946 176.000 0.033 0.000 0.977 93 Q CA 1.711 57.534 55.803 0.034 0.000 0.885 93 Q CB -0.371 28.385 28.738 0.030 0.000 0.941 93 Q HN 0.554 nan 8.270 nan 0.000 0.464 94 T N -3.094 111.472 114.554 0.021 0.000 3.160 94 T HA 0.046 4.386 4.350 -0.016 0.000 0.257 94 T C 1.226 175.947 174.700 0.036 0.000 1.147 94 T CA 0.327 62.438 62.100 0.019 0.000 1.064 94 T CB -0.058 68.809 68.868 -0.002 0.000 0.949 94 T HN 0.290 nan 8.240 nan 0.000 0.526 95 L N -0.348 120.911 121.223 0.059 0.000 2.731 95 L HA 0.367 4.698 4.340 -0.016 0.000 0.240 95 L C 2.545 179.500 176.870 0.142 0.000 1.120 95 L CA 0.066 54.977 54.840 0.118 0.000 0.913 95 L CB -0.037 42.099 42.059 0.128 0.000 1.213 95 L HN 0.298 nan 8.230 nan 0.000 0.515 96 E N 0.620 120.874 120.200 0.090 0.000 2.086 96 E HA -0.302 4.039 4.350 -0.016 0.000 0.200 96 E C 1.942 178.583 176.600 0.068 0.000 1.012 96 E CA 2.388 58.830 56.400 0.070 0.000 0.812 96 E CB 0.153 29.884 29.700 0.052 0.000 0.743 96 E HN 0.527 nan 8.360 nan 0.000 0.453 97 T N -1.283 113.321 114.554 0.084 0.000 2.821 97 T HA -0.168 4.173 4.350 -0.016 0.000 0.267 97 T C 1.736 176.502 174.700 0.109 0.000 1.046 97 T CA 1.000 63.147 62.100 0.078 0.000 1.139 97 T CB -0.583 68.330 68.868 0.075 0.000 0.871 97 T HN 0.251 nan 8.240 nan 0.000 0.454 98 F N 2.508 122.465 119.950 0.011 0.000 2.102 98 F HA 0.102 4.620 4.527 -0.015 0.000 0.298 98 F C 1.950 177.761 175.800 0.018 0.000 1.105 98 F CA 0.517 58.524 58.000 0.012 0.000 1.239 98 F CB -0.574 38.431 39.000 0.008 0.000 0.991 98 F HN 0.124 nan 8.300 nan 0.000 0.474 99 I N -0.001 120.467 120.570 -0.170 0.000 2.226 99 I HA -0.280 3.881 4.170 -0.016 0.000 0.245 99 I C 2.608 178.621 176.117 -0.173 0.000 1.100 99 I CA 1.241 62.392 61.300 -0.248 0.000 1.374 99 I CB -0.566 37.402 38.000 -0.053 0.000 1.057 99 I HN 0.099 nan 8.210 nan 0.000 0.413 100 R N 0.821 121.273 120.500 -0.080 0.000 2.070 100 R HA -0.173 4.158 4.340 -0.016 0.000 0.233 100 R C 2.268 178.527 176.300 -0.068 0.000 1.137 100 R CA 1.623 57.692 56.100 -0.052 0.000 0.945 100 R CB -0.336 29.954 30.300 -0.017 0.000 0.845 100 R HN 0.396 nan 8.270 nan 0.000 0.430 101 E N -0.368 119.794 120.200 -0.063 0.000 2.049 101 E HA -0.190 4.151 4.350 -0.016 0.000 0.198 101 E C 2.011 178.553 176.600 -0.096 0.000 1.007 101 E CA 2.036 58.406 56.400 -0.049 0.000 0.809 101 E CB -0.091 29.611 29.700 0.004 0.000 0.749 101 E HN 0.320 nan 8.360 nan 0.000 0.450 102 T N 0.437 114.860 114.554 -0.220 0.000 2.607 102 T HA -0.200 4.140 4.350 -0.016 0.000 0.267 102 T C 2.027 176.651 174.700 -0.128 0.000 1.049 102 T CA 1.976 63.929 62.100 -0.245 0.000 1.162 102 T CB -0.730 67.841 68.868 -0.495 0.000 0.863 102 T HN 0.223 nan 8.240 nan 0.000 0.424 103 T N 2.086 116.571 114.554 -0.115 0.000 2.653 103 T HA -0.179 4.162 4.350 -0.016 0.000 0.268 103 T C 2.127 176.824 174.700 -0.005 0.000 1.035 103 T CA 1.435 63.512 62.100 -0.037 0.000 1.154 103 T CB -0.288 68.569 68.868 -0.018 0.000 0.862 103 T HN 0.402 nan 8.240 nan 0.000 0.441 104 R N 0.863 121.349 120.500 -0.023 0.000 2.073 104 R HA -0.052 4.278 4.340 -0.016 0.000 0.234 104 R C 3.030 179.329 176.300 -0.002 0.000 1.134 104 R CA 1.630 57.721 56.100 -0.015 0.000 0.952 104 R CB -0.522 29.761 30.300 -0.027 0.000 0.850 104 R HN 0.286 nan 8.270 nan 0.000 0.433 105 S N 1.375 117.069 115.700 -0.010 0.000 2.359 105 S HA -0.166 4.295 4.470 -0.016 0.000 0.223 105 S C 2.027 176.637 174.600 0.017 0.000 1.039 105 S CA 1.312 59.513 58.200 0.002 0.000 1.042 105 S CB -0.354 62.843 63.200 -0.006 0.000 0.915 105 S HN 0.196 nan 8.310 nan 0.000 0.439 106 L N 1.076 122.309 121.223 0.017 0.000 2.012 106 L HA -0.136 4.195 4.340 -0.016 0.000 0.210 106 L C 2.375 179.291 176.870 0.077 0.000 1.073 106 L CA 1.156 56.019 54.840 0.038 0.000 0.748 106 L CB -0.630 41.448 42.059 0.032 0.000 0.891 106 L HN 0.290 nan 8.230 nan 0.000 0.431 107 L N -0.517 120.766 121.223 0.100 0.000 2.079 107 L HA -0.273 4.057 4.340 -0.016 0.000 0.210 107 L C 2.252 179.208 176.870 0.144 0.000 1.081 107 L CA 1.149 56.091 54.840 0.169 0.000 0.752 107 L CB -0.721 41.421 42.059 0.139 0.000 0.896 107 L HN 0.350 nan 8.230 nan 0.000 0.433 108 D N -0.232 120.214 120.400 0.077 0.000 2.182 108 D HA -0.156 4.475 4.640 -0.016 0.000 0.201 108 D C 2.127 178.463 176.300 0.061 0.000 0.986 108 D CA 1.721 55.756 54.000 0.058 0.000 0.847 108 D CB -0.013 40.805 40.800 0.029 0.000 0.942 108 D HN 0.364 nan 8.370 nan 0.000 0.467 109 S N -0.298 115.437 115.700 0.059 0.000 2.701 109 S HA 0.087 4.548 4.470 -0.016 0.000 0.220 109 S C 0.785 175.415 174.600 0.050 0.000 0.954 109 S CA -0.353 57.874 58.200 0.046 0.000 0.936 109 S CB -0.416 62.806 63.200 0.035 0.000 0.777 109 S HN 0.094 nan 8.310 nan 0.000 0.518 110 I N 1.968 122.583 120.570 0.074 0.000 2.385 110 I HA 0.290 4.451 4.170 -0.016 0.000 0.294 110 I C -0.312 175.819 176.117 0.023 0.000 0.988 110 I CA -0.666 60.666 61.300 0.054 0.000 1.265 110 I CB 1.136 39.189 38.000 0.088 0.000 1.388 110 I HN 0.047 nan 8.210 nan 0.000 0.480 111 D N 8.539 128.931 120.400 -0.014 0.000 2.456 111 D HA 0.231 4.862 4.640 -0.016 0.000 0.219 111 D C -1.665 174.594 176.300 -0.067 0.000 1.126 111 D CA -2.268 51.717 54.000 -0.024 0.000 0.890 111 D CB 1.390 42.178 40.800 -0.020 0.000 1.025 111 D HN 0.157 nan 8.370 nan 0.000 0.511 112 P HA -0.259 nan 4.420 nan 0.000 0.218 112 P C 1.466 178.709 177.300 -0.095 0.000 1.150 112 P CA 2.062 65.091 63.100 -0.120 0.000 0.841 112 P CB 0.255 31.939 31.700 -0.027 0.000 0.784 113 R N 0.518 120.984 120.500 -0.056 0.000 2.081 113 R HA -0.048 4.282 4.340 -0.016 0.000 0.235 113 R C 1.188 177.459 176.300 -0.049 0.000 1.131 113 R CA 1.896 57.971 56.100 -0.043 0.000 0.960 113 R CB -1.145 29.138 30.300 -0.029 0.000 0.856 113 R HN 0.466 nan 8.270 nan 0.000 0.436 114 E N -1.202 118.965 120.200 -0.055 0.000 2.935 114 E HA 0.263 4.603 4.350 -0.016 0.000 0.321 114 E C -2.243 174.329 176.600 -0.048 0.000 1.070 114 E CA -0.488 55.880 56.400 -0.053 0.000 0.882 114 E CB 1.064 30.742 29.700 -0.036 0.000 1.224 114 E HN 0.266 nan 8.360 nan 0.000 0.445 115 D N 1.702 122.070 120.400 -0.053 0.000 2.692 115 D HA 0.207 4.838 4.640 -0.016 0.000 0.290 115 D C -1.897 174.382 176.300 -0.036 0.000 1.281 115 D CA -0.362 53.615 54.000 -0.038 0.000 0.804 115 D CB 2.049 42.826 40.800 -0.038 0.000 1.331 115 D HN 0.441 nan 8.370 nan 0.000 0.432 116 D N 0.887 121.274 120.400 -0.022 0.000 2.414 116 D HA 0.250 4.881 4.640 -0.016 0.000 0.232 116 D C 1.485 177.777 176.300 -0.014 0.000 1.070 116 D CA -0.527 53.460 54.000 -0.022 0.000 0.839 116 D CB 0.494 41.286 40.800 -0.012 0.000 1.079 116 D HN 0.432 nan 8.370 nan 0.000 0.521 117 I N 1.052 121.606 120.570 -0.027 0.000 2.830 117 I HA -0.085 4.076 4.170 -0.016 0.000 0.263 117 I C 1.165 177.265 176.117 -0.028 0.000 1.230 117 I CA 0.176 61.461 61.300 -0.025 0.000 1.480 117 I CB -0.071 37.883 38.000 -0.076 0.000 1.095 117 I HN 0.158 nan 8.210 nan 0.000 0.455 118 V N 1.874 121.775 119.914 -0.022 0.000 2.307 118 V HA -0.249 3.862 4.120 -0.016 0.000 0.245 118 V C 2.764 178.865 176.094 0.012 0.000 1.045 118 V CA 2.287 64.588 62.300 0.001 0.000 1.024 118 V CB -0.759 31.079 31.823 0.026 0.000 0.651 118 V HN 0.480 nan 8.190 nan 0.000 0.449 119 K N -0.388 120.019 120.400 0.010 0.000 2.103 119 K HA -0.147 4.164 4.320 -0.016 0.000 0.204 119 K C 2.169 178.779 176.600 0.016 0.000 1.052 119 K CA 1.011 57.306 56.287 0.013 0.000 0.945 119 K CB 0.058 32.563 32.500 0.009 0.000 0.722 119 K HN 0.230 nan 8.250 nan 0.000 0.443 120 K N 0.158 120.569 120.400 0.018 0.000 2.211 120 K HA -0.018 4.293 4.320 -0.016 0.000 0.201 120 K C 1.788 178.412 176.600 0.039 0.000 1.052 120 K CA 0.580 56.885 56.287 0.029 0.000 0.973 120 K CB 0.145 32.667 32.500 0.037 0.000 0.766 120 K HN 0.161 nan 8.250 nan 0.000 0.466 121 L N -0.705 120.537 121.223 0.031 0.000 2.738 121 L HA 0.316 4.646 4.340 -0.016 0.000 0.175 121 L C 1.948 178.827 176.870 0.016 0.000 1.125 121 L CA 1.110 55.970 54.840 0.032 0.000 0.857 121 L CB -0.841 41.241 42.059 0.039 0.000 1.300 121 L HN -0.044 nan 8.230 nan 0.000 0.499 122 A N -0.125 122.695 122.820 -0.001 0.000 1.884 122 A HA -0.201 4.109 4.320 -0.016 0.000 0.219 122 A C 2.124 179.728 177.584 0.034 0.000 1.197 122 A CA 2.810 54.853 52.037 0.010 0.000 0.637 122 A CB -1.237 17.765 19.000 0.004 0.000 0.827 122 A HN 0.327 nan 8.150 nan 0.000 0.450 123 V N 0.089 120.025 119.914 0.036 0.000 2.323 123 V HA -0.115 3.996 4.120 -0.016 0.000 0.244 123 V C -0.041 176.087 176.094 0.056 0.000 1.041 123 V CA 2.190 64.520 62.300 0.051 0.000 1.025 123 V CB -1.496 30.355 31.823 0.047 0.000 0.656 123 V HN 0.374 nan 8.190 nan 0.000 0.451 124 P HA -0.149 nan 4.420 nan 0.000 0.213 124 P C 2.094 179.411 177.300 0.028 0.000 1.170 124 P CA 1.186 64.303 63.100 0.030 0.000 0.898 124 P CB -0.122 31.590 31.700 0.019 0.000 0.787 125 L N 0.002 121.238 121.223 0.022 0.000 1.991 125 L HA -0.173 4.158 4.340 -0.016 0.000 0.221 125 L C -0.762 176.131 176.870 0.038 0.000 1.079 125 L CA 3.205 58.051 54.840 0.011 0.000 0.778 125 L CB -2.453 39.614 42.059 0.013 0.000 0.893 125 L HN 0.043 nan 8.230 nan 0.000 0.437 126 P HA -0.127 nan 4.420 nan 0.000 0.217 126 P C 2.039 179.410 177.300 0.119 0.000 1.150 126 P CA 1.452 64.614 63.100 0.103 0.000 0.832 126 P CB 0.082 31.851 31.700 0.115 0.000 0.787 127 I N -1.374 119.258 120.570 0.104 0.000 2.193 127 I HA -0.176 3.985 4.170 -0.016 0.000 0.240 127 I C 2.302 178.441 176.117 0.036 0.000 1.084 127 I CA 1.213 62.561 61.300 0.081 0.000 1.365 127 I CB -0.661 37.365 38.000 0.044 0.000 1.064 127 I HN -0.156 nan 8.210 nan 0.000 0.410 128 I N 0.540 121.131 120.570 0.036 0.000 2.194 128 I HA -0.292 3.868 4.170 -0.016 0.000 0.246 128 I C 2.526 178.748 176.117 0.175 0.000 1.093 128 I CA 1.415 62.758 61.300 0.070 0.000 1.355 128 I CB -0.401 37.624 38.000 0.042 0.000 1.046 128 I HN 0.060 nan 8.210 nan 0.000 0.413 129 V N 0.335 120.348 119.914 0.165 0.000 2.453 129 V HA -0.223 3.888 4.120 -0.016 0.000 0.247 129 V C 2.272 178.496 176.094 0.218 0.000 1.048 129 V CA 1.494 63.952 62.300 0.262 0.000 1.049 129 V CB -0.290 31.634 31.823 0.168 0.000 0.672 129 V HN 0.335 nan 8.190 nan 0.000 0.457 130 I N -0.118 120.555 120.570 0.172 0.000 2.439 130 I HA -0.142 4.018 4.170 -0.016 0.000 0.251 130 I C 2.630 178.830 176.117 0.138 0.000 1.139 130 I CA 1.699 63.105 61.300 0.177 0.000 1.438 130 I CB -0.343 37.781 38.000 0.205 0.000 1.085 130 I HN 0.269 nan 8.210 nan 0.000 0.427 131 S N 0.443 116.203 115.700 0.100 0.000 2.356 131 S HA -0.285 4.176 4.470 -0.016 0.000 0.223 131 S C 2.242 176.871 174.600 0.048 0.000 1.032 131 S CA 1.961 60.194 58.200 0.054 0.000 1.005 131 S CB -0.418 62.782 63.200 -0.001 0.000 0.867 131 S HN 0.478 nan 8.310 nan 0.000 0.449 132 K N 1.277 121.716 120.400 0.066 0.000 2.032 132 K HA 0.029 4.340 4.320 -0.016 0.000 0.209 132 K C 1.888 178.454 176.600 -0.056 0.000 1.048 132 K CA 1.971 58.236 56.287 -0.036 0.000 0.927 132 K CB -0.735 31.710 32.500 -0.093 0.000 0.712 132 K HN 0.560 nan 8.250 nan 0.000 0.441 133 I N 0.314 120.884 120.570 -0.001 0.000 2.315 133 I HA -0.224 3.937 4.170 -0.016 0.000 0.248 133 I C 1.916 178.019 176.117 -0.024 0.000 1.117 133 I CA 1.066 62.343 61.300 -0.038 0.000 1.404 133 I CB -0.122 37.855 38.000 -0.039 0.000 1.071 133 I HN 0.145 nan 8.210 nan 0.000 0.419 134 L N -0.245 120.998 121.223 0.033 0.000 2.354 134 L HA 0.217 4.548 4.340 -0.016 0.000 0.212 134 L C 1.677 178.565 176.870 0.031 0.000 1.091 134 L CA 0.730 55.602 54.840 0.053 0.000 0.828 134 L CB -0.271 41.855 42.059 0.112 0.000 0.973 134 L HN 0.458 nan 8.230 nan 0.000 0.461 135 G N 0.800 109.609 108.800 0.016 0.000 2.141 135 G HA2 -0.241 3.709 3.960 -0.016 0.000 0.242 135 G HA3 -0.241 3.709 3.960 -0.016 0.000 0.242 135 G C 0.146 175.063 174.900 0.029 0.000 0.982 135 G CA -0.254 44.851 45.100 0.008 0.000 0.662 135 G HN 0.191 nan 8.290 nan 0.000 0.527 136 L N 0.859 122.104 121.223 0.037 0.000 2.265 136 L HA 0.408 4.738 4.340 -0.016 0.000 0.289 136 L C -1.897 174.960 176.870 -0.022 0.000 1.033 136 L CA -2.079 52.770 54.840 0.014 0.000 0.814 136 L CB 1.115 43.213 42.059 0.066 0.000 1.203 136 L HN -0.128 nan 8.230 nan 0.000 0.423 137 P HA 0.109 nan 4.420 nan 0.000 0.271 137 P C -0.449 176.860 177.300 0.014 0.000 1.244 137 P CA -0.084 62.994 63.100 -0.036 0.000 0.793 137 P CB 0.722 32.421 31.700 -0.002 0.000 0.984 138 I N 1.534 122.098 120.570 -0.011 0.000 2.782 138 I HA 0.149 4.310 4.170 -0.016 0.000 0.279 138 I C 1.112 177.206 176.117 -0.039 0.000 1.247 138 I CA 0.145 61.387 61.300 -0.098 0.000 1.062 138 I CB 0.463 38.221 38.000 -0.405 0.000 1.421 138 I HN 0.501 nan 8.210 nan 0.000 0.558 139 E N 2.083 122.335 120.200 0.086 0.000 2.285 139 E HA -0.136 4.205 4.350 -0.016 0.000 0.194 139 E C 0.894 177.499 176.600 0.008 0.000 0.997 139 E CA 0.849 57.292 56.400 0.071 0.000 0.845 139 E CB 0.634 30.427 29.700 0.154 0.000 0.782 139 E HN 0.482 nan 8.360 nan 0.000 0.491 140 D N 1.169 121.535 120.400 -0.055 0.000 2.097 140 D HA -0.141 4.489 4.640 -0.016 0.000 0.197 140 D C 0.377 176.609 176.300 -0.114 0.000 0.984 140 D CA 0.574 54.487 54.000 -0.145 0.000 0.826 140 D CB -0.152 40.436 40.800 -0.355 0.000 0.973 140 D HN 0.052 nan 8.370 nan 0.000 0.460 141 K N 0.796 121.143 120.400 -0.087 0.000 3.529 141 K HA -0.287 4.024 4.320 -0.016 0.000 0.269 141 K C 0.695 177.275 176.600 -0.033 0.000 0.818 141 K CA 0.861 57.121 56.287 -0.046 0.000 0.606 141 K CB -0.504 31.962 32.500 -0.058 0.000 1.633 141 K HN 0.429 nan 8.250 nan 0.000 0.454 142 E N -1.501 118.659 120.200 -0.067 0.000 1.532 142 E HA -0.071 4.270 4.350 -0.016 0.000 0.234 142 E C 0.844 177.299 176.600 -0.242 0.000 1.061 142 E CA 0.068 56.401 56.400 -0.112 0.000 1.424 142 E CB -0.372 29.272 29.700 -0.092 0.000 4.305 142 E HN 0.171 nan 8.360 nan 0.000 0.816 143 K N 0.118 120.309 120.400 -0.347 0.000 2.418 143 K HA 0.054 4.365 4.320 -0.016 0.000 0.195 143 K C 1.607 177.458 176.600 -1.247 0.000 1.035 143 K CA 0.832 56.748 56.287 -0.618 0.000 1.003 143 K CB 0.067 32.275 32.500 -0.488 0.000 0.793 143 K HN 0.113 nan 8.250 nan 0.000 0.494 144 F N 1.261 120.622 119.950 -0.982 0.000 2.262 144 F HA 0.071 4.589 4.527 -0.016 0.000 0.292 144 F C 1.399 176.948 175.800 -0.418 0.000 1.081 144 F CA 1.019 58.501 58.000 -0.863 0.000 1.355 144 F CB 0.216 38.990 39.000 -0.376 0.000 1.069 144 F HN -0.184 nan 8.300 nan 0.000 0.506 145 K N 0.273 120.546 120.400 -0.212 0.000 2.360 145 K HA -0.193 4.118 4.320 -0.016 0.000 0.201 145 K C 1.876 178.323 176.600 -0.255 0.000 1.046 145 K CA 1.413 57.603 56.287 -0.161 0.000 0.945 145 K CB -0.249 32.239 32.500 -0.019 0.000 0.750 145 K HN 0.439 nan 8.250 nan 0.000 0.464 146 E N 0.020 119.993 120.200 -0.379 0.000 2.152 146 E HA -0.133 4.208 4.350 -0.016 0.000 0.192 146 E C 1.315 177.783 176.600 -0.220 0.000 0.983 146 E CA 0.641 56.859 56.400 -0.304 0.000 0.818 146 E CB 0.160 29.642 29.700 -0.362 0.000 0.758 146 E HN 0.346 nan 8.360 nan 0.000 0.467 147 W N 0.504 121.630 121.300 -0.291 0.000 2.418 147 W HA 0.032 4.683 4.660 -0.016 0.000 0.292 147 W C 2.344 178.658 176.519 -0.342 0.000 1.213 147 W CA 0.516 57.657 57.345 -0.340 0.000 1.283 147 W CB -0.972 28.240 29.460 -0.413 0.000 1.119 147 W HN 0.079 nan 8.180 nan 0.000 0.542 148 S N 0.143 115.733 115.700 -0.183 0.000 2.399 148 S HA -0.191 4.270 4.470 -0.016 0.000 0.231 148 S C 1.495 176.052 174.600 -0.070 0.000 1.022 148 S CA 1.805 59.920 58.200 -0.142 0.000 0.983 148 S CB -0.354 62.748 63.200 -0.163 0.000 0.803 148 S HN 0.181 nan 8.310 nan 0.000 0.480 149 D N 1.069 121.422 120.400 -0.079 0.000 2.149 149 D HA -0.026 4.604 4.640 -0.016 0.000 0.201 149 D C 1.868 178.130 176.300 -0.062 0.000 0.972 149 D CA 0.485 54.450 54.000 -0.057 0.000 0.835 149 D CB -0.209 40.556 40.800 -0.058 0.000 0.966 149 D HN 0.296 nan 8.370 nan 0.000 0.476 150 L N 0.145 121.327 121.223 -0.068 0.000 2.044 150 L HA -0.045 4.285 4.340 -0.016 0.000 0.205 150 L C 2.153 178.945 176.870 -0.130 0.000 1.075 150 L CA 1.237 56.031 54.840 -0.077 0.000 0.747 150 L CB -0.383 41.640 42.059 -0.061 0.000 0.903 150 L HN -0.119 nan 8.230 nan 0.000 0.435 151 V N 0.256 120.063 119.914 -0.178 0.000 3.141 151 V HA -0.000 4.110 4.120 -0.016 0.000 0.265 151 V C 2.090 177.982 176.094 -0.336 0.000 1.126 151 V CA 0.659 62.801 62.300 -0.264 0.000 1.141 151 V CB -1.419 30.273 31.823 -0.217 0.000 0.743 151 V HN 0.720 nan 8.190 nan 0.000 0.492 152 A N 0.146 122.869 122.820 -0.161 0.000 5.110 152 A HA -0.391 3.920 4.320 -0.016 0.000 0.349 152 A C 0.867 178.471 177.584 0.033 0.000 1.690 152 A CA 2.116 54.096 52.037 -0.096 0.000 0.696 152 A CB -1.568 17.353 19.000 -0.132 0.000 1.479 152 A HN 1.148 nan 8.150 nan 0.000 0.403 153 F N -1.402 118.545 119.950 -0.006 0.000 2.691 153 F HA -0.145 4.373 4.527 -0.016 0.000 0.403 153 F C 0.975 176.771 175.800 -0.007 0.000 1.094 153 F CA 0.706 58.704 58.000 -0.003 0.000 1.291 153 F CB -0.931 38.072 39.000 0.004 0.000 1.773 153 F HN 0.572 nan 8.300 nan 0.000 0.763 154 R N 0.971 121.542 120.500 0.119 0.000 2.546 154 R HA 0.443 4.774 4.340 -0.016 0.000 0.320 154 R C 0.730 177.052 176.300 0.036 0.000 1.021 154 R CA -0.207 55.933 56.100 0.066 0.000 1.088 154 R CB 0.274 30.591 30.300 0.027 0.000 1.278 154 R HN 0.544 nan 8.270 nan 0.000 0.557 155 L N -0.055 121.202 121.223 0.057 0.000 3.717 155 L HA -0.254 4.077 4.340 -0.016 0.000 0.414 155 L C 0.520 177.376 176.870 -0.023 0.000 1.228 155 L CA 0.684 55.535 54.840 0.018 0.000 0.918 155 L CB -2.001 40.053 42.059 -0.007 0.000 1.865 155 L HN 0.376 nan 8.230 nan 0.000 0.922 156 G N -0.336 108.453 108.800 -0.018 0.000 2.820 156 G HA2 0.573 4.524 3.960 -0.016 0.000 0.291 156 G HA3 0.573 4.524 3.960 -0.016 0.000 0.291 156 G C -0.313 174.583 174.900 -0.007 0.000 1.323 156 G CA -0.918 44.160 45.100 -0.037 0.000 1.055 156 G HN 0.105 nan 8.290 nan 0.000 0.520 157 K N 1.076 121.470 120.400 -0.010 0.000 2.511 157 K HA 0.090 4.401 4.320 -0.016 0.000 0.280 157 K C -2.028 174.564 176.600 -0.013 0.000 1.008 157 K CA -0.502 55.791 56.287 0.009 0.000 1.050 157 K CB 0.218 32.653 32.500 -0.108 0.000 0.889 157 K HN 0.186 nan 8.250 nan 0.000 0.484 158 P HA -0.092 nan 4.420 nan 0.000 0.266 158 P C -0.130 177.090 177.300 -0.134 0.000 1.186 158 P CA 0.063 63.175 63.100 0.020 0.000 0.767 158 P CB 0.396 32.211 31.700 0.193 0.000 0.820 159 G N 1.974 110.587 108.800 -0.311 0.000 2.335 159 G HA2 0.025 3.976 3.960 -0.016 0.000 0.268 159 G HA3 0.025 3.976 3.960 -0.016 0.000 0.268 159 G C 0.954 175.418 174.900 -0.727 0.000 1.228 159 G CA -0.377 44.438 45.100 -0.474 0.000 0.968 159 G HN 0.674 nan 8.290 nan 0.000 0.459 160 E N 2.775 122.746 120.200 -0.382 0.000 2.160 160 E HA -0.233 4.108 4.350 -0.016 0.000 0.195 160 E C 1.930 178.382 176.600 -0.246 0.000 0.991 160 E CA 1.250 57.510 56.400 -0.233 0.000 0.810 160 E CB -0.366 29.264 29.700 -0.117 0.000 0.742 160 E HN 0.764 nan 8.360 nan 0.000 0.466 161 I N -1.946 118.422 120.570 -0.338 0.000 2.138 161 I HA -0.040 4.121 4.170 -0.016 0.000 0.225 161 I C 0.735 176.809 176.117 -0.072 0.000 1.057 161 I CA 0.823 62.014 61.300 -0.181 0.000 1.343 161 I CB -0.683 37.227 38.000 -0.150 0.000 1.118 161 I HN 0.082 nan 8.210 nan 0.000 0.395 162 F N 0.871 120.783 119.950 -0.064 0.000 2.737 162 F HA -0.118 4.400 4.527 -0.015 0.000 0.286 162 F C 0.188 175.931 175.800 -0.096 0.000 0.757 162 F CA 0.002 57.943 58.000 -0.098 0.000 1.542 162 F CB -1.690 37.252 39.000 -0.097 0.000 1.729 162 F HN 0.364 nan 8.300 nan 0.000 0.406 163 E N 1.093 121.315 120.200 0.037 0.000 2.204 163 E HA 0.591 4.932 4.350 -0.016 0.000 0.276 163 E C 0.252 176.829 176.600 -0.038 0.000 0.974 163 E CA -0.946 55.461 56.400 0.011 0.000 0.815 163 E CB 1.838 31.544 29.700 0.010 0.000 1.119 163 E HN 0.145 nan 8.360 nan 0.000 0.393 164 L N 0.950 122.149 121.223 -0.040 0.000 2.474 164 L HA 0.341 4.672 4.340 -0.016 0.000 0.259 164 L C 0.819 177.698 176.870 0.015 0.000 1.232 164 L CA 0.285 55.091 54.840 -0.056 0.000 0.821 164 L CB 0.372 42.426 42.059 -0.008 0.000 1.108 164 L HN 0.652 nan 8.230 nan 0.000 0.495 165 G N -0.602 108.238 108.800 0.066 0.000 2.649 165 G HA2 0.242 4.193 3.960 -0.016 0.000 0.290 165 G HA3 0.242 4.193 3.960 -0.016 0.000 0.290 165 G C -0.328 174.644 174.900 0.120 0.000 1.426 165 G CA -0.443 44.712 45.100 0.091 0.000 0.794 165 G HN 0.558 nan 8.290 nan 0.000 0.483 166 K N -0.074 120.389 120.400 0.105 0.000 2.025 166 K HA 0.020 4.331 4.320 -0.016 0.000 0.207 166 K C 2.222 178.908 176.600 0.143 0.000 1.049 166 K CA 1.389 57.743 56.287 0.112 0.000 0.933 166 K CB -0.186 32.369 32.500 0.091 0.000 0.714 166 K HN 0.387 nan 8.250 nan 0.000 0.438 167 K N -0.538 119.955 120.400 0.154 0.000 2.103 167 K HA -0.200 4.110 4.320 -0.016 0.000 0.207 167 K C 2.081 178.766 176.600 0.143 0.000 1.048 167 K CA 1.506 57.911 56.287 0.197 0.000 0.930 167 K CB -0.223 32.387 32.500 0.183 0.000 0.716 167 K HN 0.206 nan 8.250 nan 0.000 0.444 168 Y N 1.128 121.445 120.300 0.027 0.000 2.314 168 Y HA -0.083 4.457 4.550 -0.016 0.000 0.293 168 Y C 1.731 177.585 175.900 -0.076 0.000 1.129 168 Y CA 0.919 58.992 58.100 -0.046 0.000 1.201 168 Y CB 0.029 38.479 38.460 -0.017 0.000 0.999 168 Y HN -0.027 nan 8.280 nan 0.000 0.541 169 L N -0.731 120.608 121.223 0.194 0.000 2.156 169 L HA -0.162 4.169 4.340 -0.016 0.000 0.208 169 L C 2.161 179.064 176.870 0.056 0.000 1.095 169 L CA 1.169 56.082 54.840 0.122 0.000 0.770 169 L CB -0.298 41.828 42.059 0.113 0.000 0.914 169 L HN 0.188 nan 8.230 nan 0.000 0.439 170 E N 0.202 120.434 120.200 0.052 0.000 2.017 170 E HA -0.268 4.073 4.350 -0.016 0.000 0.193 170 E C 2.215 178.679 176.600 -0.227 0.000 0.997 170 E CA 1.183 57.621 56.400 0.065 0.000 0.804 170 E CB -0.118 29.757 29.700 0.292 0.000 0.757 170 E HN 0.337 nan 8.360 nan 0.000 0.448 171 L N 1.037 121.831 121.223 -0.715 0.000 1.971 171 L HA -0.259 4.072 4.340 -0.016 0.000 0.215 171 L C 2.334 178.937 176.870 -0.445 0.000 1.072 171 L CA 1.610 55.717 54.840 -1.221 0.000 0.758 171 L CB -0.307 41.003 42.059 -1.249 0.000 0.889 171 L HN 0.248 nan 8.230 nan 0.000 0.433 172 I N -0.247 120.215 120.570 -0.179 0.000 2.423 172 I HA -0.245 3.915 4.170 -0.016 0.000 0.254 172 I C 2.481 178.599 176.117 0.002 0.000 1.151 172 I CA 1.199 62.489 61.300 -0.017 0.000 1.421 172 I CB -0.820 37.224 38.000 0.074 0.000 1.079 172 I HN 0.415 nan 8.210 nan 0.000 0.431 173 G N -0.236 108.566 108.800 0.004 0.000 2.394 173 G HA2 -0.286 3.665 3.960 -0.016 0.000 0.214 173 G HA3 -0.286 3.665 3.960 -0.016 0.000 0.214 173 G C 1.570 176.535 174.900 0.109 0.000 1.176 173 G CA 0.312 45.447 45.100 0.059 0.000 0.786 173 G HN 0.289 nan 8.290 nan 0.000 0.533 174 Y N 1.359 121.638 120.300 -0.035 0.000 2.114 174 Y HA -0.193 4.348 4.550 -0.015 0.000 0.282 174 Y C 2.937 178.924 175.900 0.146 0.000 1.165 174 Y CA 1.688 59.835 58.100 0.079 0.000 1.148 174 Y CB -0.424 37.993 38.460 -0.071 0.000 0.972 174 Y HN 0.038 nan 8.280 nan 0.000 0.504 175 V N 0.357 120.350 119.914 0.131 0.000 2.287 175 V HA -0.357 3.754 4.120 -0.016 0.000 0.248 175 V C 2.325 178.450 176.094 0.052 0.000 1.053 175 V CA 2.411 64.765 62.300 0.089 0.000 1.027 175 V CB -0.608 31.261 31.823 0.076 0.000 0.646 175 V HN 0.326 nan 8.190 nan 0.000 0.447 176 K N -0.491 119.930 120.400 0.035 0.000 2.097 176 K HA -0.192 4.119 4.320 -0.016 0.000 0.206 176 K C 1.933 178.518 176.600 -0.025 0.000 1.049 176 K CA 1.666 57.959 56.287 0.009 0.000 0.933 176 K CB -0.268 32.237 32.500 0.008 0.000 0.717 176 K HN 0.447 nan 8.250 nan 0.000 0.442 177 D N -0.066 120.307 120.400 -0.044 0.000 2.097 177 D HA -0.123 4.508 4.640 -0.016 0.000 0.195 177 D C 1.475 177.586 176.300 -0.314 0.000 0.989 177 D CA 1.422 55.316 54.000 -0.176 0.000 0.827 177 D CB -0.099 40.566 40.800 -0.224 0.000 0.966 177 D HN 0.346 nan 8.370 nan 0.000 0.456 178 H N -0.783 118.180 119.070 -0.179 0.000 2.551 178 H HA 0.190 4.737 4.556 -0.015 0.000 0.271 178 H C 1.411 176.690 175.328 -0.082 0.000 0.984 178 H CA -0.199 55.758 56.048 -0.152 0.000 1.164 178 H CB 0.132 29.752 29.762 -0.237 0.000 1.437 178 H HN -0.040 nan 8.280 nan 0.000 0.550 179 L N 0.757 121.999 121.223 0.031 0.000 2.556 179 L HA -0.160 4.171 4.340 -0.016 0.000 0.230 179 L C 1.050 177.922 176.870 0.004 0.000 1.163 179 L CA 1.225 56.079 54.840 0.024 0.000 0.819 179 L CB -0.292 41.776 42.059 0.014 0.000 0.939 179 L HN 0.333 nan 8.230 nan 0.000 0.452 180 N N -1.323 117.369 118.700 -0.013 0.000 2.420 180 N HA -0.014 4.717 4.740 -0.016 0.000 0.185 180 N C 1.465 176.966 175.510 -0.014 0.000 1.033 180 N CA 1.179 54.216 53.050 -0.023 0.000 0.879 180 N CB -0.268 38.194 38.487 -0.043 0.000 1.071 180 N HN 0.453 nan 8.380 nan 0.000 0.437 181 S N 0.575 116.270 115.700 -0.008 0.000 2.851 181 S HA 0.187 4.648 4.470 -0.016 0.000 0.227 181 S C 0.946 175.553 174.600 0.011 0.000 0.958 181 S CA -0.503 57.698 58.200 0.001 0.000 0.990 181 S CB -0.805 62.402 63.200 0.011 0.000 0.790 181 S HN 0.270 nan 8.310 nan 0.000 0.509 182 G N 0.734 109.540 108.800 0.011 0.000 2.599 182 G HA2 0.460 4.411 3.960 -0.016 0.000 0.264 182 G HA3 0.460 4.411 3.960 -0.016 0.000 0.264 182 G C -0.014 174.883 174.900 -0.006 0.000 1.200 182 G CA -0.496 44.611 45.100 0.012 0.000 0.896 182 G HN 0.352 nan 8.290 nan 0.000 0.536 183 T N -0.620 113.929 114.554 -0.009 0.000 2.771 183 T HA 0.123 4.464 4.350 -0.016 0.000 0.290 183 T C 1.577 176.260 174.700 -0.028 0.000 1.005 183 T CA -0.188 61.896 62.100 -0.026 0.000 0.944 183 T CB 1.232 70.077 68.868 -0.038 0.000 1.147 183 T HN 0.683 nan 8.240 nan 0.000 0.534 184 E N -0.092 120.085 120.200 -0.038 0.000 2.097 184 E HA -0.174 4.166 4.350 -0.016 0.000 0.196 184 E C 2.108 178.687 176.600 -0.035 0.000 1.000 184 E CA 1.358 57.736 56.400 -0.037 0.000 0.804 184 E CB -0.195 29.480 29.700 -0.041 0.000 0.740 184 E HN 0.433 nan 8.360 nan 0.000 0.454 185 V N 0.711 120.606 119.914 -0.031 0.000 2.250 185 V HA -0.322 3.789 4.120 -0.016 0.000 0.250 185 V C 2.555 178.629 176.094 -0.034 0.000 1.060 185 V CA 1.959 64.252 62.300 -0.011 0.000 1.030 185 V CB -0.998 30.845 31.823 0.034 0.000 0.643 185 V HN 0.180 nan 8.190 nan 0.000 0.445 186 V N 0.111 120.015 119.914 -0.017 0.000 2.295 186 V HA -0.257 3.854 4.120 -0.016 0.000 0.246 186 V C 2.584 178.647 176.094 -0.052 0.000 1.049 186 V CA 2.328 64.613 62.300 -0.025 0.000 1.024 186 V CB -1.120 30.706 31.823 0.005 0.000 0.648 186 V HN 0.543 nan 8.190 nan 0.000 0.447 187 S N -0.250 115.425 115.700 -0.042 0.000 2.365 187 S HA -0.249 4.211 4.470 -0.016 0.000 0.225 187 S C 2.098 176.661 174.600 -0.061 0.000 1.039 187 S CA 1.850 60.024 58.200 -0.044 0.000 1.033 187 S CB -0.411 62.768 63.200 -0.035 0.000 0.887 187 S HN 0.537 nan 8.310 nan 0.000 0.447 188 R N 0.369 120.827 120.500 -0.070 0.000 2.096 188 R HA -0.121 4.210 4.340 -0.016 0.000 0.240 188 R C 2.246 178.474 176.300 -0.121 0.000 1.139 188 R CA 1.663 57.712 56.100 -0.084 0.000 0.952 188 R CB -0.818 29.432 30.300 -0.084 0.000 0.854 188 R HN 0.300 nan 8.270 nan 0.000 0.436 189 V N 0.322 120.127 119.914 -0.182 0.000 2.283 189 V HA -0.177 3.934 4.120 -0.016 0.000 0.243 189 V C 2.334 178.357 176.094 -0.119 0.000 1.039 189 V CA 1.488 63.647 62.300 -0.235 0.000 1.016 189 V CB -0.383 31.210 31.823 -0.383 0.000 0.650 189 V HN 0.121 nan 8.190 nan 0.000 0.449 190 V N 0.671 120.535 119.914 -0.084 0.000 2.660 190 V HA -0.171 3.940 4.120 -0.016 0.000 0.257 190 V C 0.878 176.946 176.094 -0.043 0.000 1.088 190 V CA 1.501 63.772 62.300 -0.048 0.000 1.106 190 V CB -0.731 31.071 31.823 -0.035 0.000 0.686 190 V HN 0.614 nan 8.190 nan 0.000 0.481 191 N N 1.178 119.848 118.700 -0.050 0.000 2.990 191 N HA 0.292 5.023 4.740 -0.016 0.000 0.288 191 N C -0.489 174.996 175.510 -0.041 0.000 1.624 191 N CA 0.209 53.235 53.050 -0.040 0.000 0.961 191 N CB 1.241 39.706 38.487 -0.036 0.000 1.259 191 N HN 0.579 nan 8.380 nan 0.000 0.489 192 S N -0.495 115.183 115.700 -0.037 0.000 2.596 192 S HA 0.268 4.728 4.470 -0.016 0.000 0.270 192 S C 0.769 175.357 174.600 -0.020 0.000 1.155 192 S CA -0.932 57.249 58.200 -0.031 0.000 0.827 192 S CB 1.205 64.382 63.200 -0.038 0.000 1.130 192 S HN 0.293 nan 8.310 nan 0.000 0.467 193 N N 0.271 118.961 118.700 -0.016 0.000 2.651 193 N HA -0.086 4.645 4.740 -0.016 0.000 0.193 193 N C 0.125 175.630 175.510 -0.009 0.000 1.149 193 N CA 0.254 53.295 53.050 -0.015 0.000 0.933 193 N CB -0.789 37.688 38.487 -0.016 0.000 0.974 193 N HN 0.501 nan 8.380 nan 0.000 0.448 194 L N 2.426 123.650 121.223 0.002 0.000 2.525 194 L HA -0.035 4.296 4.340 -0.016 0.000 0.278 194 L C 1.000 177.873 176.870 0.005 0.000 1.218 194 L CA -0.011 54.842 54.840 0.022 0.000 0.878 194 L CB 0.421 42.509 42.059 0.049 0.000 1.127 194 L HN 0.224 nan 8.230 nan 0.000 0.492 195 S N 1.822 117.520 115.700 -0.004 0.000 2.580 195 S HA 0.029 4.490 4.470 -0.016 0.000 0.266 195 S C 0.829 175.418 174.600 -0.019 0.000 1.354 195 S CA -0.404 57.778 58.200 -0.031 0.000 1.008 195 S CB 0.457 63.616 63.200 -0.068 0.000 0.898 195 S HN 0.635 nan 8.310 nan 0.000 0.555 196 D N 0.995 121.376 120.400 -0.032 0.000 2.178 196 D HA -0.092 4.539 4.640 -0.016 0.000 0.202 196 D C 1.876 178.174 176.300 -0.003 0.000 0.974 196 D CA 1.552 55.540 54.000 -0.020 0.000 0.841 196 D CB -0.393 40.386 40.800 -0.035 0.000 0.953 196 D HN 0.762 nan 8.370 nan 0.000 0.478 197 I N -0.329 120.228 120.570 -0.021 0.000 2.202 197 I HA -0.167 3.994 4.170 -0.016 0.000 0.242 197 I C 2.056 178.212 176.117 0.066 0.000 1.091 197 I CA 1.193 62.501 61.300 0.012 0.000 1.368 197 I CB -0.617 37.377 38.000 -0.010 0.000 1.058 197 I HN -0.197 nan 8.210 nan 0.000 0.410 198 E N 1.737 121.963 120.200 0.044 0.000 2.118 198 E HA -0.218 4.123 4.350 -0.016 0.000 0.195 198 E C 2.177 178.883 176.600 0.176 0.000 0.992 198 E CA 1.470 57.936 56.400 0.110 0.000 0.804 198 E CB -0.090 29.684 29.700 0.122 0.000 0.741 198 E HN 0.547 nan 8.360 nan 0.000 0.458 199 K N 0.223 120.695 120.400 0.120 0.000 2.097 199 K HA -0.104 4.207 4.320 -0.016 0.000 0.206 199 K C 2.072 178.759 176.600 0.145 0.000 1.049 199 K CA 0.729 57.084 56.287 0.114 0.000 0.933 199 K CB 0.036 32.562 32.500 0.043 0.000 0.717 199 K HN 0.103 nan 8.250 nan 0.000 0.442 200 L N 0.116 121.412 121.223 0.123 0.000 2.109 200 L HA -0.054 4.276 4.340 -0.016 0.000 0.207 200 L C 2.472 179.448 176.870 0.177 0.000 1.086 200 L CA 1.704 56.622 54.840 0.130 0.000 0.760 200 L CB -1.545 40.574 42.059 0.100 0.000 0.910 200 L HN 0.310 nan 8.230 nan 0.000 0.437 201 G N -1.370 107.541 108.800 0.185 0.000 2.421 201 G HA2 -0.334 3.616 3.960 -0.016 0.000 0.216 201 G HA3 -0.334 3.616 3.960 -0.016 0.000 0.216 201 G C 1.652 176.688 174.900 0.226 0.000 1.171 201 G CA 0.659 45.877 45.100 0.197 0.000 0.775 201 G HN 0.311 nan 8.290 nan 0.000 0.543 202 Y N 0.681 121.050 120.300 0.116 0.000 2.097 202 Y HA -0.198 4.343 4.550 -0.015 0.000 0.282 202 Y C 2.796 178.752 175.900 0.095 0.000 1.152 202 Y CA 1.142 59.301 58.100 0.100 0.000 1.136 202 Y CB 0.065 38.580 38.460 0.091 0.000 0.975 202 Y HN 0.073 nan 8.280 nan 0.000 0.498 203 I N 0.202 120.981 120.570 0.349 0.000 2.113 203 I HA -0.339 3.821 4.170 -0.016 0.000 0.238 203 I C 2.339 178.591 176.117 0.225 0.000 1.070 203 I CA 1.286 62.739 61.300 0.255 0.000 1.332 203 I CB -1.471 36.634 38.000 0.175 0.000 1.044 203 I HN 0.309 nan 8.210 nan 0.000 0.402 204 I N 0.672 121.365 120.570 0.205 0.000 2.143 204 I HA -0.325 3.836 4.170 -0.016 0.000 0.245 204 I C 2.714 178.963 176.117 0.220 0.000 1.068 204 I CA 1.570 62.990 61.300 0.200 0.000 1.326 204 I CB -1.413 36.706 38.000 0.199 0.000 1.028 204 I HN 0.257 nan 8.210 nan 0.000 0.412 205 L N 1.126 122.450 121.223 0.168 0.000 1.955 205 L HA -0.192 4.139 4.340 -0.016 0.000 0.213 205 L C 2.507 179.332 176.870 -0.075 0.000 1.072 205 L CA 1.868 56.648 54.840 -0.100 0.000 0.755 205 L CB -0.832 41.086 42.059 -0.236 0.000 0.888 205 L HN 0.120 nan 8.230 nan 0.000 0.432 206 L N -0.917 120.330 121.223 0.040 0.000 2.129 206 L HA -0.232 4.099 4.340 -0.016 0.000 0.212 206 L C 2.505 179.475 176.870 0.167 0.000 1.087 206 L CA 1.505 56.406 54.840 0.101 0.000 0.757 206 L CB -0.587 41.621 42.059 0.248 0.000 0.896 206 L HN 0.429 nan 8.230 nan 0.000 0.434 207 L N -1.356 119.987 121.223 0.199 0.000 2.446 207 L HA 0.046 4.377 4.340 -0.016 0.000 0.219 207 L C 1.910 178.957 176.870 0.295 0.000 1.116 207 L CA 0.801 55.802 54.840 0.269 0.000 0.844 207 L CB 0.354 42.600 42.059 0.311 0.000 0.970 207 L HN 0.127 nan 8.230 nan 0.000 0.457 208 I N -1.818 118.878 120.570 0.210 0.000 4.033 208 I HA 0.128 4.288 4.170 -0.016 0.000 0.296 208 I C 2.440 178.653 176.117 0.160 0.000 1.210 208 I CA 0.683 62.100 61.300 0.196 0.000 1.341 208 I CB -0.198 37.905 38.000 0.172 0.000 1.369 208 I HN 0.098 nan 8.210 nan 0.000 0.453 209 A N 1.310 124.166 122.820 0.060 0.000 1.906 209 A HA -0.302 4.009 4.320 -0.016 0.000 0.222 209 A C 2.092 179.691 177.584 0.026 0.000 1.282 209 A CA 2.671 54.661 52.037 -0.079 0.000 0.675 209 A CB -1.578 17.168 19.000 -0.424 0.000 0.838 209 A HN 0.502 nan 8.150 nan 0.000 0.469 210 G N -1.923 106.902 108.800 0.042 0.000 3.189 210 G HA2 0.104 4.054 3.960 -0.016 0.000 0.225 210 G HA3 0.104 4.054 3.960 -0.016 0.000 0.225 210 G C 0.973 175.944 174.900 0.119 0.000 1.159 210 G CA 0.531 45.681 45.100 0.083 0.000 0.763 210 G HN 0.515 nan 8.290 nan 0.000 0.549 211 N N 1.089 119.871 118.700 0.136 0.000 2.109 211 N HA -0.095 4.636 4.740 -0.016 0.000 0.188 211 N C 1.867 177.447 175.510 0.116 0.000 1.034 211 N CA 1.013 54.151 53.050 0.146 0.000 0.846 211 N CB -0.254 38.348 38.487 0.192 0.000 1.010 211 N HN 0.500 nan 8.380 nan 0.000 0.425 212 E N 0.636 120.898 120.200 0.103 0.000 2.049 212 E HA -0.188 4.153 4.350 -0.016 0.000 0.198 212 E C 1.644 178.287 176.600 0.071 0.000 1.007 212 E CA 2.195 58.642 56.400 0.078 0.000 0.809 212 E CB 0.031 29.772 29.700 0.069 0.000 0.749 212 E HN 0.478 nan 8.360 nan 0.000 0.450 213 T N -1.267 113.333 114.554 0.076 0.000 2.674 213 T HA -0.141 4.200 4.350 -0.016 0.000 0.265 213 T C 2.049 176.793 174.700 0.074 0.000 1.039 213 T CA 1.860 63.999 62.100 0.066 0.000 1.150 213 T CB -0.984 67.927 68.868 0.072 0.000 0.864 213 T HN 0.082 nan 8.240 nan 0.000 0.427 214 T N 1.778 116.392 114.554 0.100 0.000 2.833 214 T HA -0.086 4.254 4.350 -0.016 0.000 0.269 214 T C 2.206 176.955 174.700 0.082 0.000 1.054 214 T CA 1.643 63.807 62.100 0.108 0.000 1.135 214 T CB -0.846 68.099 68.868 0.128 0.000 0.869 214 T HN 0.483 nan 8.240 nan 0.000 0.466 215 T N 2.414 117.014 114.554 0.076 0.000 2.777 215 T HA -0.075 4.265 4.350 -0.016 0.000 0.266 215 T C 2.058 176.791 174.700 0.055 0.000 1.040 215 T CA 0.860 62.997 62.100 0.062 0.000 1.141 215 T CB -0.293 68.613 68.868 0.064 0.000 0.868 215 T HN 0.343 nan 8.240 nan 0.000 0.444 216 N N 1.297 120.030 118.700 0.056 0.000 2.188 216 N HA -0.023 4.707 4.740 -0.016 0.000 0.184 216 N C 1.757 177.295 175.510 0.046 0.000 1.018 216 N CA 0.567 53.651 53.050 0.056 0.000 0.858 216 N CB -0.551 37.957 38.487 0.036 0.000 0.989 216 N HN 0.218 nan 8.380 nan 0.000 0.426 217 L N 1.673 122.917 121.223 0.034 0.000 1.994 217 L HA -0.022 4.309 4.340 -0.016 0.000 0.208 217 L C 1.980 178.850 176.870 0.001 0.000 1.071 217 L CA 1.365 56.216 54.840 0.018 0.000 0.745 217 L CB -0.739 41.344 42.059 0.040 0.000 0.892 217 L HN 0.068 nan 8.230 nan 0.000 0.431 218 I N -1.073 119.505 120.570 0.012 0.000 2.335 218 I HA -0.299 3.862 4.170 -0.016 0.000 0.251 218 I C 2.300 178.375 176.117 -0.070 0.000 1.129 218 I CA 1.242 62.530 61.300 -0.020 0.000 1.402 218 I CB -0.455 37.544 38.000 -0.003 0.000 1.069 218 I HN 0.251 nan 8.210 nan 0.000 0.424 219 S N 0.722 116.407 115.700 -0.024 0.000 2.348 219 S HA -0.088 4.373 4.470 -0.016 0.000 0.219 219 S C 1.764 176.340 174.600 -0.041 0.000 1.033 219 S CA 1.022 59.209 58.200 -0.023 0.000 0.974 219 S CB -0.276 62.996 63.200 0.121 0.000 0.868 219 S HN 0.438 nan 8.310 nan 0.000 0.459 220 N N 1.849 120.572 118.700 0.037 0.000 2.104 220 N HA -0.031 4.699 4.740 -0.016 0.000 0.190 220 N C 1.823 177.230 175.510 -0.172 0.000 1.024 220 N CA 1.113 54.182 53.050 0.031 0.000 0.853 220 N CB -0.700 37.826 38.487 0.066 0.000 1.008 220 N HN 0.223 nan 8.380 nan 0.000 0.424 221 S N 0.414 115.944 115.700 -0.284 0.000 2.359 221 S HA -0.071 4.389 4.470 -0.016 0.000 0.224 221 S C 2.251 176.311 174.600 -0.900 0.000 1.035 221 S CA 0.868 58.626 58.200 -0.737 0.000 1.018 221 S CB -0.319 62.560 63.200 -0.535 0.000 0.876 221 S HN 0.095 nan 8.310 nan 0.000 0.448 222 V N 2.388 122.076 119.914 -0.378 0.000 2.295 222 V HA -0.165 3.946 4.120 -0.016 0.000 0.246 222 V C 2.226 178.269 176.094 -0.085 0.000 1.049 222 V CA 1.332 63.580 62.300 -0.086 0.000 1.024 222 V CB -0.604 31.151 31.823 -0.114 0.000 0.648 222 V HN 0.400 nan 8.190 nan 0.000 0.447 223 I N 0.209 120.653 120.570 -0.209 0.000 2.058 223 I HA -0.251 3.909 4.170 -0.016 0.000 0.235 223 I C 2.426 178.399 176.117 -0.239 0.000 1.053 223 I CA 2.036 63.205 61.300 -0.218 0.000 1.313 223 I CB -1.350 36.495 38.000 -0.259 0.000 1.039 223 I HN 0.351 nan 8.210 nan 0.000 0.396 224 D N 0.795 121.015 120.400 -0.301 0.000 2.154 224 D HA -0.245 4.385 4.640 -0.016 0.000 0.190 224 D C 2.260 178.359 176.300 -0.335 0.000 1.003 224 D CA 1.541 55.307 54.000 -0.389 0.000 0.849 224 D CB -0.625 39.966 40.800 -0.348 0.000 0.942 224 D HN 0.393 nan 8.370 nan 0.000 0.446 225 F N 0.624 120.297 119.950 -0.461 0.000 2.202 225 F HA -0.174 4.343 4.527 -0.016 0.000 0.301 225 F C 2.587 178.125 175.800 -0.437 0.000 1.082 225 F CA 0.806 58.412 58.000 -0.657 0.000 1.313 225 F CB -0.196 38.027 39.000 -1.296 0.000 1.024 225 F HN -0.026 nan 8.300 nan 0.000 0.495 226 T N -0.691 113.899 114.554 0.060 0.000 2.852 226 T HA -0.099 4.242 4.350 -0.016 0.000 0.256 226 T C 1.900 176.567 174.700 -0.055 0.000 1.038 226 T CA 0.466 62.687 62.100 0.202 0.000 1.141 226 T CB -0.302 68.716 68.868 0.249 0.000 0.869 226 T HN 0.131 nan 8.240 nan 0.000 0.439 227 R N 0.391 120.732 120.500 -0.265 0.000 2.134 227 R HA -0.140 4.191 4.340 -0.016 0.000 0.248 227 R C 0.967 176.919 176.300 -0.580 0.000 1.143 227 R CA 1.806 57.586 56.100 -0.534 0.000 0.957 227 R CB -0.324 29.438 30.300 -0.897 0.000 0.867 227 R HN 0.444 nan 8.270 nan 0.000 0.441 228 F N 1.314 121.191 119.950 -0.123 0.000 2.668 228 F HA 0.194 4.711 4.527 -0.017 0.000 0.301 228 F C -0.203 175.550 175.800 -0.079 0.000 1.106 228 F CA -0.703 57.227 58.000 -0.117 0.000 1.289 228 F CB 0.056 38.932 39.000 -0.206 0.000 1.006 228 F HN 0.074 nan 8.300 nan 0.000 0.535 229 N N 1.893 120.638 118.700 0.075 0.000 2.631 229 N HA -0.254 4.477 4.740 -0.016 0.000 0.303 229 N C -0.350 175.196 175.510 0.061 0.000 1.241 229 N CA 0.683 53.799 53.050 0.111 0.000 0.725 229 N CB -1.105 37.452 38.487 0.115 0.000 0.989 229 N HN 0.566 nan 8.380 nan 0.000 0.548 230 L N -1.173 120.024 121.223 -0.044 0.000 3.086 230 L HA 0.228 4.559 4.340 -0.016 0.000 0.274 230 L C 1.667 178.442 176.870 -0.158 0.000 1.184 230 L CA -0.579 54.180 54.840 -0.134 0.000 1.002 230 L CB -0.087 41.821 42.059 -0.252 0.000 1.383 230 L HN 0.373 nan 8.230 nan 0.000 0.582 231 W N 0.945 122.244 121.300 -0.003 0.000 2.317 231 W HA -0.259 4.392 4.660 -0.016 0.000 0.318 231 W C 2.769 179.286 176.519 -0.003 0.000 1.227 231 W CA 1.129 58.489 57.345 0.025 0.000 1.269 231 W CB -0.146 29.376 29.460 0.103 0.000 1.155 231 W HN 0.163 nan 8.180 nan 0.000 0.484 232 Q N 0.666 120.611 119.800 0.242 0.000 2.030 232 Q HA -0.216 4.115 4.340 -0.016 0.000 0.204 232 Q C 2.213 178.243 176.000 0.051 0.000 0.986 232 Q CA 1.918 57.801 55.803 0.134 0.000 0.843 232 Q CB -0.719 28.081 28.738 0.104 0.000 0.904 232 Q HN 0.346 nan 8.270 nan 0.000 0.420 233 R N -0.229 120.273 120.500 0.003 0.000 2.070 233 R HA -0.079 4.251 4.340 -0.016 0.000 0.233 233 R C 2.528 178.753 176.300 -0.125 0.000 1.137 233 R CA 1.473 57.540 56.100 -0.054 0.000 0.945 233 R CB -0.397 29.863 30.300 -0.066 0.000 0.845 233 R HN 0.274 nan 8.270 nan 0.000 0.430 234 I N 0.493 120.940 120.570 -0.205 0.000 2.194 234 I HA -0.345 3.815 4.170 -0.016 0.000 0.246 234 I C 2.861 178.721 176.117 -0.428 0.000 1.093 234 I CA 1.423 62.491 61.300 -0.385 0.000 1.355 234 I CB -0.415 37.260 38.000 -0.541 0.000 1.046 234 I HN 0.321 nan 8.210 nan 0.000 0.413 235 R N 1.084 121.497 120.500 -0.144 0.000 2.088 235 R HA -0.234 4.096 4.340 -0.016 0.000 0.232 235 R C 2.365 178.650 176.300 -0.025 0.000 1.136 235 R CA 2.383 58.491 56.100 0.014 0.000 0.926 235 R CB -0.236 30.162 30.300 0.163 0.000 0.837 235 R HN 0.576 nan 8.270 nan 0.000 0.429 236 E N -0.275 119.914 120.200 -0.018 0.000 2.072 236 E HA -0.200 4.141 4.350 -0.016 0.000 0.190 236 E C 1.584 178.159 176.600 -0.042 0.000 0.982 236 E CA 1.072 57.466 56.400 -0.011 0.000 0.803 236 E CB -0.291 29.410 29.700 0.003 0.000 0.755 236 E HN 0.389 nan 8.360 nan 0.000 0.453 237 E N 1.021 121.174 120.200 -0.079 0.000 2.516 237 E HA -0.123 4.218 4.350 -0.016 0.000 0.199 237 E C -0.282 176.250 176.600 -0.113 0.000 1.069 237 E CA 0.270 56.620 56.400 -0.083 0.000 0.876 237 E CB -0.270 29.375 29.700 -0.091 0.000 0.843 237 E HN 0.254 nan 8.360 nan 0.000 0.530 238 N N 0.084 118.683 118.700 -0.169 0.000 2.667 238 N HA -0.187 4.543 4.740 -0.016 0.000 0.263 238 N C -1.147 174.234 175.510 -0.215 0.000 1.038 238 N CA 0.663 53.594 53.050 -0.199 0.000 0.749 238 N CB -0.874 37.599 38.487 -0.022 0.000 0.892 238 N HN 0.173 nan 8.380 nan 0.000 0.546 239 L N -1.719 119.284 121.223 -0.366 0.000 3.096 239 L HA 0.483 4.814 4.340 -0.016 0.000 0.272 239 L C 0.649 177.398 176.870 -0.201 0.000 1.311 239 L CA -0.778 53.934 54.840 -0.214 0.000 0.943 239 L CB -0.674 41.289 42.059 -0.161 0.000 1.348 239 L HN 0.053 nan 8.230 nan 0.000 0.562 240 Y N 0.016 120.322 120.300 0.010 0.000 2.128 240 Y HA -0.168 4.372 4.550 -0.016 0.000 0.284 240 Y C 1.956 177.909 175.900 0.089 0.000 1.154 240 Y CA 1.783 59.910 58.100 0.045 0.000 1.149 240 Y CB -0.457 38.056 38.460 0.089 0.000 0.976 240 Y HN 0.298 nan 8.280 nan 0.000 0.505 241 L N 0.220 121.584 121.223 0.236 0.000 1.976 241 L HA -0.213 4.117 4.340 -0.016 0.000 0.209 241 L C 2.199 179.164 176.870 0.159 0.000 1.071 241 L CA 1.810 56.764 54.840 0.191 0.000 0.746 241 L CB -1.087 41.062 42.059 0.150 0.000 0.890 241 L HN 0.040 nan 8.230 nan 0.000 0.432 242 K N -0.303 120.158 120.400 0.100 0.000 2.103 242 K HA -0.153 4.157 4.320 -0.016 0.000 0.207 242 K C 2.176 178.820 176.600 0.074 0.000 1.048 242 K CA 1.366 57.696 56.287 0.071 0.000 0.930 242 K CB -0.418 32.095 32.500 0.022 0.000 0.716 242 K HN 0.355 nan 8.250 nan 0.000 0.444 243 A N 1.381 124.244 122.820 0.072 0.000 1.930 243 A HA -0.128 4.182 4.320 -0.016 0.000 0.217 243 A C 2.024 179.838 177.584 0.383 0.000 1.175 243 A CA 1.076 53.187 52.037 0.124 0.000 0.627 243 A CB -0.342 18.560 19.000 -0.163 0.000 0.815 243 A HN 0.089 nan 8.150 nan 0.000 0.443 244 I N 0.374 121.161 120.570 0.363 0.000 2.286 244 I HA -0.162 3.999 4.170 -0.016 0.000 0.248 244 I C 2.246 178.511 176.117 0.246 0.000 1.115 244 I CA 1.225 62.741 61.300 0.359 0.000 1.392 244 I CB -1.357 36.824 38.000 0.302 0.000 1.065 244 I HN 0.357 nan 8.210 nan 0.000 0.418 245 E N 0.532 120.863 120.200 0.218 0.000 2.106 245 E HA -0.197 4.143 4.350 -0.016 0.000 0.192 245 E C 2.026 178.672 176.600 0.077 0.000 0.984 245 E CA 0.751 57.279 56.400 0.213 0.000 0.806 245 E CB -0.150 29.702 29.700 0.254 0.000 0.750 245 E HN 0.417 nan 8.360 nan 0.000 0.458 246 E N 0.722 120.910 120.200 -0.020 0.000 2.106 246 E HA -0.080 4.260 4.350 -0.016 0.000 0.192 246 E C 1.955 178.420 176.600 -0.224 0.000 0.984 246 E CA 0.938 57.136 56.400 -0.337 0.000 0.806 246 E CB -0.152 29.031 29.700 -0.862 0.000 0.750 246 E HN 0.196 nan 8.360 nan 0.000 0.458 247 A N 0.977 123.888 122.820 0.152 0.000 1.883 247 A HA -0.162 4.149 4.320 -0.016 0.000 0.217 247 A C 2.415 180.049 177.584 0.084 0.000 1.186 247 A CA 1.249 53.472 52.037 0.309 0.000 0.624 247 A CB -0.777 18.361 19.000 0.230 0.000 0.822 247 A HN 0.238 nan 8.150 nan 0.000 0.444 248 L N -1.253 119.929 121.223 -0.067 0.000 2.083 248 L HA -0.176 4.155 4.340 -0.016 0.000 0.209 248 L C 2.845 179.470 176.870 -0.408 0.000 1.083 248 L CA 1.740 56.393 54.840 -0.312 0.000 0.752 248 L CB -0.405 41.336 42.059 -0.531 0.000 0.899 248 L HN 0.467 nan 8.230 nan 0.000 0.433 249 R N -1.090 119.205 120.500 -0.341 0.000 2.062 249 R HA -0.193 4.137 4.340 -0.016 0.000 0.229 249 R C 2.459 178.706 176.300 -0.090 0.000 1.128 249 R CA 1.405 57.353 56.100 -0.254 0.000 0.960 249 R CB -0.324 29.847 30.300 -0.216 0.000 0.855 249 R HN 0.185 nan 8.270 nan 0.000 0.432 250 Y N 0.536 120.742 120.300 -0.158 0.000 2.163 250 Y HA 0.026 4.566 4.550 -0.016 0.000 0.288 250 Y C 0.709 176.630 175.900 0.035 0.000 1.136 250 Y CA 1.429 59.502 58.100 -0.046 0.000 1.147 250 Y CB 0.365 38.889 38.460 0.106 0.000 0.987 250 Y HN -0.075 nan 8.280 nan 0.000 0.509 251 S N 3.100 118.897 115.700 0.161 0.000 2.222 251 S HA 0.267 4.728 4.470 -0.016 0.000 0.173 251 S C -2.738 171.884 174.600 0.038 0.000 1.466 251 S CA -1.226 57.028 58.200 0.090 0.000 1.184 251 S CB 0.438 63.733 63.200 0.158 0.000 1.168 251 S HN 0.153 nan 8.310 nan 0.000 0.475 252 P HA 0.160 nan 4.420 nan 0.000 0.268 252 P C -2.399 174.891 177.300 -0.018 0.000 1.204 252 P CA -1.009 62.058 63.100 -0.054 0.000 0.768 252 P CB 0.761 32.433 31.700 -0.047 0.000 0.842 253 P HA -0.103 nan 4.420 nan 0.000 0.215 253 P C 0.166 177.467 177.300 0.002 0.000 1.153 253 P CA 1.331 64.419 63.100 -0.020 0.000 0.853 253 P CB 0.190 31.870 31.700 -0.034 0.000 0.788 254 V N 0.089 119.999 119.914 -0.007 0.000 2.409 254 V HA 0.218 4.329 4.120 -0.016 0.000 0.291 254 V C 0.976 177.086 176.094 0.027 0.000 1.020 254 V CA -0.108 62.199 62.300 0.012 0.000 0.848 254 V CB 1.406 33.230 31.823 0.001 0.000 0.990 254 V HN -0.038 nan 8.190 nan 0.000 0.430 255 M N 4.235 123.886 119.600 0.085 0.000 2.561 255 M HA 0.193 4.664 4.480 -0.016 0.000 0.238 255 M C 0.494 176.856 176.300 0.103 0.000 1.131 255 M CA 0.456 55.858 55.300 0.170 0.000 1.046 255 M CB 0.050 32.870 32.600 0.367 0.000 1.532 255 M HN 0.788 nan 8.290 nan 0.000 0.497 256 R N -2.240 118.211 120.500 -0.081 0.000 2.728 256 R HA 0.639 4.970 4.340 -0.016 0.000 0.274 256 R C -1.327 174.833 176.300 -0.233 0.000 1.032 256 R CA -0.737 55.190 56.100 -0.289 0.000 0.866 256 R CB 0.542 30.357 30.300 -0.809 0.000 1.263 256 R HN -0.161 nan 8.270 nan 0.000 0.475 257 T N -0.456 113.944 114.554 -0.257 0.000 2.812 257 T HA 0.770 5.111 4.350 -0.016 0.000 0.294 257 T C -1.012 173.577 174.700 -0.185 0.000 1.159 257 T CA -0.735 61.263 62.100 -0.170 0.000 1.008 257 T CB 1.904 70.702 68.868 -0.117 0.000 1.289 257 T HN 0.420 nan 8.240 nan 0.000 0.514 258 V N 0.905 120.756 119.914 -0.105 0.000 2.962 258 V HA 0.790 4.900 4.120 -0.016 0.000 0.313 258 V C -0.682 175.396 176.094 -0.027 0.000 1.099 258 V CA -1.019 61.251 62.300 -0.051 0.000 0.971 258 V CB 2.161 34.007 31.823 0.038 0.000 1.028 258 V HN 0.697 nan 8.190 nan 0.000 0.430 259 R N 1.622 122.117 120.500 -0.008 0.000 2.799 259 R HA 0.629 4.959 4.340 -0.016 0.000 0.270 259 R C -1.294 174.984 176.300 -0.036 0.000 1.010 259 R CA -1.003 55.096 56.100 -0.001 0.000 0.916 259 R CB 2.606 32.923 30.300 0.027 0.000 1.228 259 R HN 0.760 nan 8.270 nan 0.000 0.469 260 K N 0.633 120.976 120.400 -0.096 0.000 2.443 260 K HA 0.276 4.587 4.320 -0.016 0.000 0.252 260 K C -0.798 175.716 176.600 -0.144 0.000 0.933 260 K CA -0.391 55.734 56.287 -0.269 0.000 0.792 260 K CB 1.595 33.769 32.500 -0.544 0.000 1.185 260 K HN 0.702 nan 8.250 nan 0.000 0.425 261 T N 0.923 115.388 114.554 -0.149 0.000 2.870 261 T HA 0.209 4.549 4.350 -0.016 0.000 0.300 261 T C 0.498 175.068 174.700 -0.217 0.000 0.989 261 T CA -0.368 61.587 62.100 -0.242 0.000 1.139 261 T CB 1.039 69.736 68.868 -0.285 0.000 0.920 261 T HN 0.653 nan 8.240 nan 0.000 0.537 262 K N 1.203 121.467 120.400 -0.227 0.000 2.455 262 K HA 0.230 4.541 4.320 -0.016 0.000 0.206 262 K C 0.173 176.673 176.600 -0.167 0.000 1.027 262 K CA -0.096 56.091 56.287 -0.167 0.000 1.113 262 K CB 0.367 32.783 32.500 -0.140 0.000 0.850 262 K HN 0.836 nan 8.250 nan 0.000 0.503 263 E N 0.657 120.729 120.200 -0.214 0.000 2.388 263 E HA 0.075 4.416 4.350 -0.016 0.000 0.282 263 E C -1.548 174.914 176.600 -0.230 0.000 1.026 263 E CA -0.702 55.580 56.400 -0.197 0.000 0.820 263 E CB 1.478 31.055 29.700 -0.206 0.000 1.226 263 E HN 0.022 nan 8.360 nan 0.000 0.432 264 R N 2.847 123.242 120.500 -0.175 0.000 2.446 264 R HA 0.221 4.551 4.340 -0.016 0.000 0.314 264 R C -0.387 175.787 176.300 -0.210 0.000 1.003 264 R CA 0.100 56.096 56.100 -0.173 0.000 1.018 264 R CB -0.004 30.225 30.300 -0.118 0.000 0.945 264 R HN 0.292 nan 8.270 nan 0.000 0.419 265 V N 1.014 120.771 119.914 -0.262 0.000 2.962 265 V HA 0.572 4.682 4.120 -0.016 0.000 0.313 265 V C -1.016 174.941 176.094 -0.228 0.000 1.099 265 V CA -1.282 60.860 62.300 -0.263 0.000 0.971 265 V CB 2.121 33.713 31.823 -0.386 0.000 1.028 265 V HN 0.643 nan 8.190 nan 0.000 0.430 266 K N 2.661 122.958 120.400 -0.172 0.000 2.213 266 K HA 0.690 5.000 4.320 -0.016 0.000 0.270 266 K C -1.093 175.413 176.600 -0.157 0.000 1.002 266 K CA -0.469 55.724 56.287 -0.157 0.000 0.868 266 K CB 1.738 34.176 32.500 -0.103 0.000 1.093 266 K HN 0.639 nan 8.250 nan 0.000 0.454 267 L N 2.949 124.032 121.223 -0.233 0.000 2.335 267 L HA 0.327 4.658 4.340 -0.016 0.000 0.268 267 L C 0.823 177.418 176.870 -0.458 0.000 1.037 267 L CA 0.557 55.206 54.840 -0.317 0.000 0.895 267 L CB 0.569 42.397 42.059 -0.386 0.000 1.266 267 L HN 0.907 nan 8.230 nan 0.000 0.439 268 G N 2.489 111.111 108.800 -0.298 0.000 2.243 268 G HA2 -0.403 3.548 3.960 -0.016 0.000 0.276 268 G HA3 -0.403 3.548 3.960 -0.016 0.000 0.276 268 G C 0.599 175.464 174.900 -0.058 0.000 0.997 268 G CA 1.189 46.210 45.100 -0.132 0.000 0.693 268 G HN 0.699 nan 8.290 nan 0.000 0.529 269 D N -2.991 117.350 120.400 -0.099 0.000 1.752 269 D HA -0.030 4.601 4.640 -0.016 0.000 0.182 269 D C 0.642 176.926 176.300 -0.026 0.000 1.459 269 D CA 0.395 54.382 54.000 -0.021 0.000 0.633 269 D CB -0.727 40.090 40.800 0.029 0.000 3.220 269 D HN 0.180 nan 8.370 nan 0.000 0.194 270 Q N 0.470 120.251 119.800 -0.031 0.000 2.584 270 Q HA 0.403 4.733 4.340 -0.016 0.000 0.218 270 Q C 0.102 176.024 176.000 -0.131 0.000 1.079 270 Q CA 0.598 56.406 55.803 0.009 0.000 1.008 270 Q CB 0.356 29.177 28.738 0.139 0.000 1.267 270 Q HN 0.470 nan 8.270 nan 0.000 0.586 271 T N -2.316 112.164 114.554 -0.123 0.000 2.890 271 T HA 0.646 4.986 4.350 -0.016 0.000 0.295 271 T C -0.144 174.387 174.700 -0.283 0.000 0.993 271 T CA -0.704 61.277 62.100 -0.198 0.000 0.979 271 T CB 0.050 68.861 68.868 -0.096 0.000 0.967 271 T HN 0.383 nan 8.240 nan 0.000 0.441 272 I N 3.267 123.524 120.570 -0.522 0.000 2.395 272 I HA 0.327 4.488 4.170 -0.016 0.000 0.289 272 I C 0.717 176.666 176.117 -0.279 0.000 1.023 272 I CA -0.901 60.025 61.300 -0.625 0.000 1.350 272 I CB 0.880 38.302 38.000 -0.962 0.000 1.409 272 I HN 0.553 nan 8.210 nan 0.000 0.507 273 E N 4.897 125.027 120.200 -0.116 0.000 2.392 273 E HA 0.075 4.416 4.350 -0.016 0.000 0.256 273 E C -0.189 176.356 176.600 -0.092 0.000 1.145 273 E CA -0.270 56.087 56.400 -0.071 0.000 0.929 273 E CB 0.609 30.309 29.700 -0.001 0.000 0.998 273 E HN 0.502 nan 8.360 nan 0.000 0.442 274 E N -0.363 119.786 120.200 -0.085 0.000 2.360 274 E HA 0.217 4.558 4.350 -0.016 0.000 0.269 274 E C 0.625 177.194 176.600 -0.052 0.000 1.022 274 E CA 0.667 57.010 56.400 -0.095 0.000 0.887 274 E CB 0.207 29.856 29.700 -0.085 0.000 0.990 274 E HN 0.623 nan 8.360 nan 0.000 0.426 275 G N 3.998 112.757 108.800 -0.069 0.000 2.345 275 G HA2 -0.224 3.727 3.960 -0.016 0.000 0.218 275 G HA3 -0.224 3.727 3.960 -0.016 0.000 0.218 275 G C 0.033 174.931 174.900 -0.003 0.000 1.058 275 G CA 0.023 45.104 45.100 -0.031 0.000 0.632 275 G HN 0.590 nan 8.290 nan 0.000 0.508 276 E N 0.377 120.610 120.200 0.053 0.000 2.436 276 E HA 0.334 4.675 4.350 -0.016 0.000 0.262 276 E C -0.350 176.327 176.600 0.128 0.000 1.063 276 E CA 0.174 56.689 56.400 0.191 0.000 0.944 276 E CB 0.309 30.169 29.700 0.266 0.000 0.950 276 E HN 0.416 nan 8.360 nan 0.000 0.444 277 Y N -0.351 120.061 120.300 0.188 0.000 2.352 277 Y HA 0.290 4.830 4.550 -0.016 0.000 0.326 277 Y C 0.285 176.311 175.900 0.209 0.000 1.166 277 Y CA -0.636 57.557 58.100 0.155 0.000 1.182 277 Y CB 1.463 39.992 38.460 0.116 0.000 1.216 277 Y HN 0.050 nan 8.280 nan 0.000 0.474 278 V N 3.939 123.994 119.914 0.235 0.000 2.483 278 V HA 0.437 4.548 4.120 -0.016 0.000 0.297 278 V C -0.543 175.574 176.094 0.038 0.000 1.027 278 V CA -1.155 61.242 62.300 0.162 0.000 0.855 278 V CB 1.597 33.446 31.823 0.043 0.000 0.995 278 V HN 0.652 nan 8.190 nan 0.000 0.424 279 R N 3.998 124.496 120.500 -0.003 0.000 2.207 279 R HA 0.639 4.970 4.340 -0.016 0.000 0.334 279 R C -1.317 174.763 176.300 -0.366 0.000 1.013 279 R CA -0.324 55.645 56.100 -0.217 0.000 0.858 279 R CB 1.395 31.535 30.300 -0.268 0.000 1.094 279 R HN 0.530 nan 8.270 nan 0.000 0.457 280 V N 6.054 125.735 119.914 -0.389 0.000 2.348 280 V HA 0.195 4.306 4.120 -0.016 0.000 0.270 280 V C -0.567 175.275 176.094 -0.420 0.000 1.037 280 V CA -0.585 61.502 62.300 -0.354 0.000 0.872 280 V CB 0.784 32.453 31.823 -0.258 0.000 1.002 280 V HN 0.781 nan 8.190 nan 0.000 0.464 281 W N 5.472 126.549 121.300 -0.371 0.000 2.430 281 W HA 0.392 5.046 4.660 -0.010 0.000 0.380 281 W C 1.269 177.578 176.519 -0.351 0.000 1.045 281 W CA -0.380 56.715 57.345 -0.416 0.000 1.547 281 W CB 0.274 29.302 29.460 -0.721 0.000 1.554 281 W HN 0.557 nan 8.180 nan 0.000 0.378 282 I N 2.525 123.069 120.570 -0.045 0.000 2.163 282 I HA -0.378 3.782 4.170 -0.016 0.000 0.243 282 I C 2.506 178.613 176.117 -0.017 0.000 1.085 282 I CA 1.696 62.978 61.300 -0.031 0.000 1.347 282 I CB -0.479 37.510 38.000 -0.018 0.000 1.044 282 I HN 0.559 nan 8.210 nan 0.000 0.408 283 A N -0.467 122.357 122.820 0.006 0.000 1.986 283 A HA -0.271 4.039 4.320 -0.016 0.000 0.220 283 A C 2.458 179.979 177.584 -0.105 0.000 1.171 283 A CA 2.406 54.458 52.037 0.025 0.000 0.640 283 A CB -0.753 18.335 19.000 0.148 0.000 0.811 283 A HN 0.444 nan 8.150 nan 0.000 0.451 284 S N -0.667 114.747 115.700 -0.477 0.000 2.335 284 S HA 0.042 4.502 4.470 -0.016 0.000 0.217 284 S C 2.258 176.809 174.600 -0.082 0.000 1.032 284 S CA 1.406 59.288 58.200 -0.529 0.000 0.985 284 S CB -0.560 62.120 63.200 -0.866 0.000 0.896 284 S HN 0.888 nan 8.310 nan 0.000 0.445 285 A N 1.826 124.634 122.820 -0.021 0.000 1.986 285 A HA -0.166 4.145 4.320 -0.016 0.000 0.220 285 A C 1.826 179.602 177.584 0.321 0.000 1.171 285 A CA 2.097 54.235 52.037 0.168 0.000 0.640 285 A CB -1.023 18.019 19.000 0.069 0.000 0.811 285 A HN 0.623 nan 8.150 nan 0.000 0.451 286 N N -0.425 118.351 118.700 0.126 0.000 2.453 286 N HA -0.063 4.668 4.740 -0.016 0.000 0.183 286 N C 1.182 176.500 175.510 -0.320 0.000 1.041 286 N CA 0.827 53.812 53.050 -0.108 0.000 0.900 286 N CB -0.059 38.358 38.487 -0.117 0.000 0.961 286 N HN 0.525 nan 8.380 nan 0.000 0.443 287 R N -0.133 120.367 120.500 -0.001 0.000 2.543 287 R HA 0.126 4.457 4.340 -0.016 0.000 0.323 287 R C -0.414 175.990 176.300 0.172 0.000 1.002 287 R CA -0.282 55.851 56.100 0.055 0.000 1.106 287 R CB 0.080 30.466 30.300 0.144 0.000 1.280 287 R HN 0.088 nan 8.270 nan 0.000 0.549 288 D N 2.559 123.116 120.400 0.262 0.000 2.479 288 D HA -0.065 4.566 4.640 -0.016 0.000 0.257 288 D C 0.373 176.796 176.300 0.205 0.000 1.230 288 D CA 0.422 54.565 54.000 0.239 0.000 0.912 288 D CB 0.918 41.895 40.800 0.295 0.000 1.130 288 D HN 0.112 nan 8.370 nan 0.000 0.515 289 E N 3.003 123.275 120.200 0.120 0.000 2.171 289 E HA -0.215 4.125 4.350 -0.016 0.000 0.197 289 E C 1.536 178.159 176.600 0.039 0.000 0.997 289 E CA 1.216 57.657 56.400 0.069 0.000 0.810 289 E CB 0.081 29.800 29.700 0.032 0.000 0.738 289 E HN 0.643 nan 8.360 nan 0.000 0.467 290 E N 0.006 120.220 120.200 0.023 0.000 2.152 290 E HA -0.097 4.244 4.350 -0.016 0.000 0.192 290 E C 1.896 178.430 176.600 -0.110 0.000 0.983 290 E CA 1.106 57.490 56.400 -0.026 0.000 0.818 290 E CB 0.207 29.891 29.700 -0.026 0.000 0.758 290 E HN 0.164 nan 8.360 nan 0.000 0.467 291 V N 0.104 119.894 119.914 -0.206 0.000 2.685 291 V HA -0.018 4.093 4.120 -0.016 0.000 0.244 291 V C 0.452 176.192 176.094 -0.589 0.000 1.054 291 V CA 0.731 62.708 62.300 -0.540 0.000 1.076 291 V CB 0.010 31.173 31.823 -1.099 0.000 0.725 291 V HN 0.047 nan 8.190 nan 0.000 0.467 292 F N 0.837 120.723 119.950 -0.107 0.000 2.308 292 F HA 0.416 4.934 4.527 -0.015 0.000 0.370 292 F C 0.490 176.289 175.800 -0.000 0.000 1.100 292 F CA -0.690 57.284 58.000 -0.043 0.000 1.108 292 F CB 0.102 39.086 39.000 -0.026 0.000 1.293 292 F HN 0.058 nan 8.300 nan 0.000 0.478 293 H N 5.030 124.136 119.070 0.060 0.000 2.886 293 H HA -0.014 4.533 4.556 -0.014 0.000 0.329 293 H C 0.072 175.431 175.328 0.052 0.000 1.044 293 H CA 0.912 56.980 56.048 0.033 0.000 1.456 293 H CB 0.602 30.360 29.762 -0.006 0.000 1.464 293 H HN 0.705 nan 8.280 nan 0.000 0.573 294 D N 3.218 123.456 120.400 -0.270 0.000 2.716 294 D HA -0.130 4.500 4.640 -0.016 0.000 0.239 294 D C 1.332 177.625 176.300 -0.012 0.000 1.125 294 D CA 0.925 54.847 54.000 -0.129 0.000 0.681 294 D CB -1.404 39.369 40.800 -0.046 0.000 1.070 294 D HN 0.918 nan 8.370 nan 0.000 0.432 295 G N 0.225 109.044 108.800 0.031 0.000 2.498 295 G HA2 -0.233 3.718 3.960 -0.016 0.000 0.219 295 G HA3 -0.233 3.718 3.960 -0.016 0.000 0.219 295 G C 1.262 176.207 174.900 0.075 0.000 1.119 295 G CA 0.404 45.550 45.100 0.078 0.000 0.766 295 G HN 0.255 nan 8.290 nan 0.000 0.552 296 E N 0.087 120.328 120.200 0.069 0.000 2.474 296 E HA 0.107 4.447 4.350 -0.016 0.000 0.195 296 E C 0.528 177.213 176.600 0.141 0.000 1.039 296 E CA 0.257 56.735 56.400 0.129 0.000 0.881 296 E CB 0.434 30.184 29.700 0.084 0.000 0.970 296 E HN 0.401 nan 8.360 nan 0.000 0.486 297 K N 0.387 120.787 120.400 -0.001 0.000 2.123 297 K HA 0.311 4.621 4.320 -0.016 0.000 0.259 297 K C -0.626 175.773 176.600 -0.336 0.000 0.960 297 K CA -0.759 55.434 56.287 -0.157 0.000 0.872 297 K CB 1.468 33.892 32.500 -0.127 0.000 1.079 297 K HN -0.134 nan 8.250 nan 0.000 0.440 298 F N 3.951 123.419 119.950 -0.802 0.000 2.368 298 F HA 0.314 4.831 4.527 -0.017 0.000 0.362 298 F C -0.445 175.061 175.800 -0.490 0.000 1.137 298 F CA -0.524 56.961 58.000 -0.858 0.000 1.161 298 F CB 0.233 38.443 39.000 -1.317 0.000 1.265 298 F HN 0.323 nan 8.300 nan 0.000 0.530 299 I N 9.528 129.870 120.570 -0.379 0.000 2.337 299 I HA 0.225 4.386 4.170 -0.016 0.000 0.285 299 I C -1.437 174.557 176.117 -0.205 0.000 1.041 299 I CA -1.856 59.327 61.300 -0.194 0.000 1.199 299 I CB 1.392 39.313 38.000 -0.132 0.000 1.370 299 I HN 0.450 nan 8.210 nan 0.000 0.470 300 P HA -0.140 nan 4.420 nan 0.000 0.223 300 P C 0.345 177.602 177.300 -0.072 0.000 1.144 300 P CA 1.302 64.374 63.100 -0.045 0.000 0.783 300 P CB 0.356 32.047 31.700 -0.015 0.000 0.771 301 D N -0.219 120.140 120.400 -0.068 0.000 2.144 301 D HA -0.063 4.568 4.640 -0.016 0.000 0.207 301 D C 0.880 177.159 176.300 -0.035 0.000 0.970 301 D CA 0.220 54.191 54.000 -0.049 0.000 0.853 301 D CB -0.885 39.890 40.800 -0.042 0.000 1.007 301 D HN -0.060 nan 8.370 nan 0.000 0.469 302 R N 1.686 122.161 120.500 -0.041 0.000 3.701 302 R HA -0.252 4.079 4.340 -0.016 0.000 0.137 302 R C 0.279 176.587 176.300 0.014 0.000 0.381 302 R CA 0.415 56.508 56.100 -0.010 0.000 0.700 302 R CB -1.110 29.172 30.300 -0.028 0.000 1.380 302 R HN 0.350 nan 8.270 nan 0.000 0.416 303 N N 3.203 121.909 118.700 0.011 0.000 2.124 303 N HA 0.036 4.766 4.740 -0.016 0.000 0.189 303 N C -1.394 174.133 175.510 0.030 0.000 1.050 303 N CA 0.075 53.136 53.050 0.018 0.000 0.848 303 N CB -0.055 38.434 38.487 0.005 0.000 1.027 303 N HN 0.448 nan 8.380 nan 0.000 0.435 304 P HA 0.083 nan 4.420 nan 0.000 0.274 304 P C -1.534 175.793 177.300 0.045 0.000 1.291 304 P CA 0.359 63.464 63.100 0.008 0.000 0.815 304 P CB 0.269 31.951 31.700 -0.030 0.000 0.897 305 N N 4.884 123.644 118.700 0.099 0.000 2.918 305 N HA 0.159 4.890 4.740 -0.016 0.000 0.270 305 N C -2.149 173.501 175.510 0.233 0.000 1.536 305 N CA -1.909 51.279 53.050 0.231 0.000 0.877 305 N CB 0.781 39.397 38.487 0.215 0.000 1.190 305 N HN 0.250 nan 8.380 nan 0.000 0.492 306 P HA 0.054 nan 4.420 nan 0.000 0.225 306 P C 0.046 177.598 177.300 0.420 0.000 1.768 306 P CA -0.123 63.075 63.100 0.164 0.000 0.943 306 P CB -0.875 30.859 31.700 0.057 0.000 1.936 307 H N 0.051 119.395 119.070 0.456 0.000 2.671 307 H HA 0.206 4.753 4.556 -0.015 0.000 0.372 307 H C -0.066 175.433 175.328 0.285 0.000 1.227 307 H CA -0.657 55.620 56.048 0.382 0.000 1.426 307 H CB 1.222 31.058 29.762 0.122 0.000 1.480 307 H HN 0.117 nan 8.280 nan 0.000 0.611 308 L N 1.879 123.364 121.223 0.438 0.000 2.928 308 L HA 0.100 4.430 4.340 -0.016 0.000 0.246 308 L C 1.535 178.550 176.870 0.241 0.000 1.239 308 L CA -0.186 54.812 54.840 0.264 0.000 1.035 308 L CB 0.356 42.468 42.059 0.088 0.000 1.360 308 L HN 0.580 nan 8.230 nan 0.000 0.529 309 S N 0.021 115.925 115.700 0.340 0.000 2.447 309 S HA -0.008 4.452 4.470 -0.016 0.000 0.233 309 S C 1.268 175.818 174.600 -0.083 0.000 1.006 309 S CA 1.203 59.383 58.200 -0.034 0.000 0.957 309 S CB -0.100 62.850 63.200 -0.417 0.000 0.773 309 S HN 0.375 nan 8.310 nan 0.000 0.507 310 F N 1.057 121.138 119.950 0.219 0.000 2.695 310 F HA 0.408 4.926 4.527 -0.014 0.000 0.303 310 F C 1.499 177.352 175.800 0.087 0.000 1.091 310 F CA 0.173 58.256 58.000 0.137 0.000 1.300 310 F CB 0.030 39.123 39.000 0.155 0.000 1.071 310 F HN 0.258 nan 8.300 nan 0.000 0.578 311 G N 0.301 109.241 108.800 0.233 0.000 2.582 311 G HA2 0.153 4.103 3.960 -0.016 0.000 0.222 311 G HA3 0.153 4.103 3.960 -0.016 0.000 0.222 311 G C -0.675 174.297 174.900 0.121 0.000 1.311 311 G CA -0.416 44.767 45.100 0.139 0.000 0.915 311 G HN 0.562 nan 8.290 nan 0.000 0.528 312 S N -0.647 115.103 115.700 0.084 0.000 2.586 312 S HA 0.801 5.262 4.470 -0.016 0.000 0.296 312 S C 0.317 174.956 174.600 0.065 0.000 1.120 312 S CA 1.230 59.468 58.200 0.063 0.000 0.927 312 S CB 0.733 63.947 63.200 0.022 0.000 1.114 312 S HN 3.152 nan 8.310 nan 0.000 0.453 313 G N 3.678 112.519 108.800 0.068 0.000 2.384 313 G HA2 -0.070 3.881 3.960 -0.016 0.000 0.204 313 G HA3 -0.070 3.881 3.960 -0.016 0.000 0.204 313 G C 0.724 175.653 174.900 0.049 0.000 1.237 313 G CA -0.167 44.980 45.100 0.078 0.000 1.060 313 G HN 1.777 nan 8.290 nan 0.000 0.514 314 I N -2.345 118.223 120.570 -0.003 0.000 2.567 314 I HA 0.031 4.191 4.170 -0.016 0.000 0.257 314 I C 1.582 177.605 176.117 -0.157 0.000 1.184 314 I CA 1.828 63.056 61.300 -0.119 0.000 1.451 314 I CB -0.298 37.491 38.000 -0.351 0.000 1.089 314 I HN 0.434 nan 8.210 nan 0.000 0.441 315 H N 1.432 120.460 119.070 -0.070 0.000 2.529 315 H HA 0.329 4.876 4.556 -0.015 0.000 0.277 315 H C 0.569 175.903 175.328 0.009 0.000 1.004 315 H CA -0.564 55.442 56.048 -0.069 0.000 1.167 315 H CB 0.173 29.853 29.762 -0.136 0.000 1.445 315 H HN 0.292 nan 8.280 nan 0.000 0.554 316 L N 1.550 122.844 121.223 0.118 0.000 2.653 316 L HA -0.100 4.230 4.340 -0.016 0.000 0.288 316 L C 0.479 177.395 176.870 0.076 0.000 1.243 316 L CA 0.140 55.040 54.840 0.101 0.000 0.906 316 L CB 0.099 42.199 42.059 0.068 0.000 1.154 316 L HN 0.259 nan 8.230 nan 0.000 0.498 317 C N 6.447 125.805 119.300 0.097 0.000 1.849 317 C HA -0.115 4.336 4.460 -0.016 0.000 0.424 317 C C 1.914 176.863 174.990 -0.069 0.000 1.528 317 C CA 0.286 59.331 59.018 0.044 0.000 1.490 317 C CB -1.666 26.171 27.740 0.162 0.000 2.760 317 C HN 0.960 nan 8.230 nan 0.000 0.603 318 L N 5.970 127.136 121.223 -0.095 0.000 2.187 318 L HA 0.108 4.439 4.340 -0.016 0.000 0.213 318 L C 2.054 178.769 176.870 -0.257 0.000 1.100 318 L CA 2.459 57.194 54.840 -0.175 0.000 0.765 318 L CB -0.429 41.475 42.059 -0.258 0.000 0.904 318 L HN 0.860 nan 8.230 nan 0.000 0.437 319 G N -2.398 106.261 108.800 -0.235 0.000 3.502 319 G HA2 0.308 4.258 3.960 -0.016 0.000 0.267 319 G HA3 0.308 4.258 3.960 -0.016 0.000 0.267 319 G C 1.357 176.185 174.900 -0.120 0.000 1.090 319 G CA 0.350 45.355 45.100 -0.159 0.000 0.795 319 G HN 0.507 nan 8.290 nan 0.000 0.535 320 A N 2.071 124.695 122.820 -0.328 0.000 1.883 320 A HA 0.015 4.326 4.320 -0.016 0.000 0.217 320 A C 0.607 177.960 177.584 -0.384 0.000 1.186 320 A CA 1.719 53.263 52.037 -0.822 0.000 0.624 320 A CB -0.964 17.375 19.000 -1.102 0.000 0.822 320 A HN 0.341 nan 8.150 nan 0.000 0.444 321 P HA -0.149 nan 4.420 nan 0.000 0.215 321 P C 1.671 179.002 177.300 0.051 0.000 1.157 321 P CA 0.970 64.055 63.100 -0.025 0.000 0.868 321 P CB -0.077 31.642 31.700 0.032 0.000 0.788 322 L N -0.422 120.864 121.223 0.106 0.000 2.056 322 L HA -0.051 4.280 4.340 -0.016 0.000 0.207 322 L C 2.211 179.170 176.870 0.148 0.000 1.078 322 L CA 1.957 56.890 54.840 0.155 0.000 0.749 322 L CB -1.612 40.600 42.059 0.255 0.000 0.901 322 L HN -0.130 nan 8.230 nan 0.000 0.433 323 A N -0.357 122.554 122.820 0.153 0.000 1.883 323 A HA -0.234 4.076 4.320 -0.016 0.000 0.217 323 A C 2.434 180.151 177.584 0.222 0.000 1.186 323 A CA 1.880 54.047 52.037 0.218 0.000 0.624 323 A CB -0.555 18.658 19.000 0.355 0.000 0.822 323 A HN 0.496 nan 8.150 nan 0.000 0.444 324 R N -0.898 119.729 120.500 0.210 0.000 2.081 324 R HA -0.033 4.298 4.340 -0.016 0.000 0.235 324 R C 2.199 178.595 176.300 0.159 0.000 1.131 324 R CA 1.343 57.568 56.100 0.209 0.000 0.960 324 R CB -0.495 29.911 30.300 0.177 0.000 0.856 324 R HN 0.544 nan 8.270 nan 0.000 0.436 325 L N 0.997 122.296 121.223 0.127 0.000 1.994 325 L HA -0.213 4.118 4.340 -0.016 0.000 0.208 325 L C 2.157 179.087 176.870 0.100 0.000 1.071 325 L CA 1.652 56.556 54.840 0.105 0.000 0.745 325 L CB -0.244 41.871 42.059 0.093 0.000 0.892 325 L HN 0.273 nan 8.230 nan 0.000 0.431 326 E N -0.304 119.960 120.200 0.106 0.000 2.038 326 E HA -0.277 4.064 4.350 -0.016 0.000 0.195 326 E C 2.136 178.793 176.600 0.095 0.000 1.000 326 E CA 1.333 57.787 56.400 0.090 0.000 0.803 326 E CB -0.232 29.527 29.700 0.098 0.000 0.750 326 E HN 0.592 nan 8.360 nan 0.000 0.448 327 A N 1.453 124.346 122.820 0.123 0.000 1.883 327 A HA -0.255 4.055 4.320 -0.016 0.000 0.217 327 A C 2.118 179.788 177.584 0.144 0.000 1.186 327 A CA 1.754 53.870 52.037 0.131 0.000 0.624 327 A CB -0.533 18.561 19.000 0.157 0.000 0.822 327 A HN 0.095 nan 8.150 nan 0.000 0.444 328 R N -0.509 120.077 120.500 0.144 0.000 2.073 328 R HA -0.068 4.262 4.340 -0.016 0.000 0.234 328 R C 2.043 178.367 176.300 0.041 0.000 1.134 328 R CA 1.744 57.920 56.100 0.126 0.000 0.952 328 R CB -0.369 30.008 30.300 0.128 0.000 0.850 328 R HN 0.581 nan 8.270 nan 0.000 0.433 329 I N 0.516 121.109 120.570 0.038 0.000 2.252 329 I HA -0.241 3.920 4.170 -0.016 0.000 0.245 329 I C 2.579 178.712 176.117 0.026 0.000 1.102 329 I CA 1.163 62.466 61.300 0.004 0.000 1.385 329 I CB -0.412 37.595 38.000 0.012 0.000 1.064 329 I HN 0.284 nan 8.210 nan 0.000 0.414 330 A N 1.362 124.219 122.820 0.063 0.000 1.865 330 A HA -0.209 4.101 4.320 -0.016 0.000 0.217 330 A C 2.240 179.928 177.584 0.172 0.000 1.191 330 A CA 1.615 53.710 52.037 0.097 0.000 0.623 330 A CB -0.704 18.343 19.000 0.078 0.000 0.826 330 A HN 0.310 nan 8.150 nan 0.000 0.444 331 I N -0.043 120.644 120.570 0.196 0.000 2.286 331 I HA -0.197 3.964 4.170 -0.016 0.000 0.248 331 I C 2.356 178.637 176.117 0.273 0.000 1.115 331 I CA 1.421 62.938 61.300 0.362 0.000 1.392 331 I CB -1.587 36.675 38.000 0.438 0.000 1.065 331 I HN 0.489 nan 8.210 nan 0.000 0.418 332 E N 0.625 120.781 120.200 -0.074 0.000 2.012 332 E HA -0.222 4.118 4.350 -0.016 0.000 0.197 332 E C 2.064 178.624 176.600 -0.068 0.000 1.007 332 E CA 1.279 57.461 56.400 -0.364 0.000 0.816 332 E CB -0.003 29.445 29.700 -0.419 0.000 0.762 332 E HN 0.406 nan 8.360 nan 0.000 0.451 333 E N 0.396 120.586 120.200 -0.017 0.000 2.058 333 E HA -0.212 4.129 4.350 -0.016 0.000 0.194 333 E C 1.949 178.547 176.600 -0.004 0.000 0.997 333 E CA 0.825 57.216 56.400 -0.016 0.000 0.801 333 E CB -0.499 29.201 29.700 -0.001 0.000 0.746 333 E HN 0.241 nan 8.360 nan 0.000 0.450 334 F N 2.212 122.161 119.950 -0.002 0.000 2.161 334 F HA -0.241 4.276 4.527 -0.016 0.000 0.300 334 F C 2.581 178.358 175.800 -0.038 0.000 1.089 334 F CA 1.929 59.954 58.000 0.042 0.000 1.282 334 F CB -0.143 38.962 39.000 0.175 0.000 1.010 334 F HN 0.027 nan 8.300 nan 0.000 0.485 335 S N -0.849 114.933 115.700 0.136 0.000 2.446 335 S HA -0.058 4.403 4.470 -0.016 0.000 0.225 335 S C 1.744 176.309 174.600 -0.059 0.000 1.016 335 S CA 0.399 58.621 58.200 0.036 0.000 0.943 335 S CB -0.508 63.005 63.200 0.523 0.000 0.786 335 S HN 0.427 nan 8.310 nan 0.000 0.508 336 K N 0.685 121.043 120.400 -0.070 0.000 2.525 336 K HA 0.165 4.475 4.320 -0.016 0.000 0.192 336 K C 2.005 178.452 176.600 -0.254 0.000 1.029 336 K CA 0.280 56.507 56.287 -0.101 0.000 1.029 336 K CB 0.008 32.469 32.500 -0.065 0.000 0.814 336 K HN 0.377 nan 8.250 nan 0.000 0.503 337 R N -0.738 119.457 120.500 -0.508 0.000 2.487 337 R HA 0.143 4.474 4.340 -0.016 0.000 0.272 337 R C 0.637 176.317 176.300 -1.033 0.000 0.928 337 R CA 0.117 55.734 56.100 -0.805 0.000 1.077 337 R CB 0.562 30.210 30.300 -1.086 0.000 1.265 337 R HN 0.064 nan 8.270 nan 0.000 0.537 338 F N -0.996 118.760 119.950 -0.324 0.000 2.747 338 F HA 0.349 4.867 4.527 -0.015 0.000 0.305 338 F C 0.999 176.680 175.800 -0.199 0.000 1.065 338 F CA -0.687 57.124 58.000 -0.316 0.000 1.230 338 F CB 0.441 39.120 39.000 -0.536 0.000 1.027 338 F HN -0.206 nan 8.300 nan 0.000 0.607 339 R N 1.463 121.926 120.500 -0.061 0.000 3.782 339 R HA -0.271 4.059 4.340 -0.016 0.000 0.276 339 R C -0.792 175.551 176.300 0.073 0.000 1.178 339 R CA 1.406 57.504 56.100 -0.004 0.000 0.783 339 R CB -2.063 28.244 30.300 0.012 0.000 1.146 339 R HN 0.541 nan 8.270 nan 0.000 0.507 340 H N -1.165 117.847 119.070 -0.097 0.000 3.143 340 H HA 0.298 4.845 4.556 -0.015 0.000 0.303 340 H C -1.846 173.399 175.328 -0.140 0.000 1.109 340 H CA -0.400 55.597 56.048 -0.085 0.000 1.494 340 H CB 0.800 30.535 29.762 -0.044 0.000 2.132 340 H HN 0.160 nan 8.280 nan 0.000 0.433 341 I N 4.121 124.312 120.570 -0.632 0.000 2.656 341 I HA 0.337 4.497 4.170 -0.016 0.000 0.292 341 I C -1.412 174.453 176.117 -0.420 0.000 1.144 341 I CA -0.452 60.585 61.300 -0.439 0.000 1.038 341 I CB 2.056 39.880 38.000 -0.292 0.000 1.244 341 I HN 0.698 nan 8.210 nan 0.000 0.420 342 E N 8.139 128.178 120.200 -0.269 0.000 2.244 342 E HA 0.400 4.740 4.350 -0.016 0.000 0.260 342 E C -1.404 175.141 176.600 -0.092 0.000 0.884 342 E CA -0.679 55.626 56.400 -0.158 0.000 0.777 342 E CB 1.594 31.240 29.700 -0.090 0.000 1.197 342 E HN 0.594 nan 8.360 nan 0.000 0.416 343 I N 6.745 127.270 120.570 -0.076 0.000 2.421 343 I HA -0.002 4.158 4.170 -0.016 0.000 0.291 343 I C 1.151 177.232 176.117 -0.060 0.000 1.089 343 I CA 0.088 61.344 61.300 -0.074 0.000 1.354 343 I CB 0.628 38.575 38.000 -0.089 0.000 1.413 343 I HN 0.705 nan 8.210 nan 0.000 0.513 344 L N 4.578 125.767 121.223 -0.056 0.000 2.202 344 L HA 0.139 4.470 4.340 -0.016 0.000 0.205 344 L C 0.268 177.116 176.870 -0.037 0.000 1.083 344 L CA 0.893 55.709 54.840 -0.040 0.000 0.790 344 L CB -0.054 41.983 42.059 -0.036 0.000 0.942 344 L HN 0.627 nan 8.230 nan 0.000 0.452 345 D N -1.082 119.291 120.400 -0.045 0.000 2.769 345 D HA 0.299 4.929 4.640 -0.016 0.000 0.219 345 D C -1.054 175.221 176.300 -0.041 0.000 1.245 345 D CA -0.213 53.768 54.000 -0.032 0.000 0.801 345 D CB 1.735 42.523 40.800 -0.020 0.000 1.598 345 D HN 0.009 nan 8.370 nan 0.000 0.485 346 T N -0.213 114.332 114.554 -0.016 0.000 2.916 346 T HA 0.707 5.047 4.350 -0.016 0.000 0.305 346 T C -1.000 173.769 174.700 0.116 0.000 1.119 346 T CA -0.886 61.222 62.100 0.014 0.000 1.008 346 T CB 1.893 70.715 68.868 -0.076 0.000 1.129 346 T HN 0.286 nan 8.240 nan 0.000 0.480 347 E N 1.719 122.038 120.200 0.199 0.000 2.255 347 E HA 0.301 4.641 4.350 -0.016 0.000 0.256 347 E C -0.486 176.218 176.600 0.175 0.000 0.887 347 E CA -0.869 55.620 56.400 0.148 0.000 0.782 347 E CB 0.952 30.698 29.700 0.076 0.000 1.214 347 E HN 0.440 nan 8.360 nan 0.000 0.417 348 K N 1.420 121.844 120.400 0.039 0.000 2.230 348 K HA 0.165 4.476 4.320 -0.016 0.000 0.253 348 K C -0.078 176.429 176.600 -0.155 0.000 1.008 348 K CA -0.259 55.877 56.287 -0.251 0.000 0.910 348 K CB 1.030 33.382 32.500 -0.247 0.000 0.994 348 K HN 0.307 nan 8.250 nan 0.000 0.495 349 V N 3.740 123.528 119.914 -0.210 0.000 2.614 349 V HA -0.004 4.106 4.120 -0.016 0.000 0.291 349 V C -1.265 174.778 176.094 -0.085 0.000 1.049 349 V CA -1.085 61.151 62.300 -0.108 0.000 1.038 349 V CB 0.911 32.675 31.823 -0.098 0.000 0.980 349 V HN 0.680 nan 8.190 nan 0.000 0.481 350 P HA -0.152 nan 4.420 nan 0.000 0.212 350 P C 0.678 177.958 177.300 -0.033 0.000 1.178 350 P CA 0.784 63.860 63.100 -0.039 0.000 0.915 350 P CB -0.099 31.583 31.700 -0.029 0.000 0.788 351 N N 0.995 119.680 118.700 -0.024 0.000 2.131 351 N HA -0.144 4.587 4.740 -0.016 0.000 0.276 351 N C 0.647 176.161 175.510 0.005 0.000 1.295 351 N CA 0.614 53.660 53.050 -0.007 0.000 0.818 351 N CB 0.199 38.684 38.487 -0.004 0.000 1.049 351 N HN 0.362 nan 8.380 nan 0.000 0.484 352 E N 1.446 121.663 120.200 0.029 0.000 2.368 352 E HA 0.042 4.383 4.350 -0.016 0.000 0.188 352 E C 0.867 177.547 176.600 0.133 0.000 1.061 352 E CA -0.057 56.375 56.400 0.054 0.000 0.933 352 E CB -0.047 29.675 29.700 0.037 0.000 1.091 352 E HN 0.402 nan 8.360 nan 0.000 0.458 353 V N -2.338 117.652 119.914 0.128 0.000 3.346 353 V HA 0.320 4.431 4.120 -0.016 0.000 0.309 353 V C -0.041 176.123 176.094 0.116 0.000 1.457 353 V CA -0.497 61.916 62.300 0.188 0.000 1.069 353 V CB 0.056 31.959 31.823 0.133 0.000 0.944 353 V HN 0.100 nan 8.190 nan 0.000 0.449 354 L N 1.329 122.592 121.223 0.068 0.000 2.341 354 L HA 0.600 4.931 4.340 -0.016 0.000 0.267 354 L C -0.824 176.050 176.870 0.007 0.000 1.009 354 L CA -0.191 54.667 54.840 0.031 0.000 0.819 354 L CB 1.754 43.816 42.059 0.004 0.000 1.323 354 L HN 0.290 nan 8.230 nan 0.000 0.425 355 N N 0.450 119.146 118.700 -0.008 0.000 2.531 355 N HA 0.685 5.415 4.740 -0.016 0.000 0.268 355 N C -0.371 175.092 175.510 -0.078 0.000 1.023 355 N CA -0.262 52.761 53.050 -0.044 0.000 0.896 355 N CB 2.174 40.672 38.487 0.019 0.000 1.233 355 N HN 0.846 nan 8.380 nan 0.000 0.512 356 G N 1.028 109.702 108.800 -0.210 0.000 2.548 356 G HA2 0.408 4.359 3.960 -0.016 0.000 0.301 356 G HA3 0.408 4.359 3.960 -0.016 0.000 0.301 356 G C -2.262 172.376 174.900 -0.437 0.000 1.349 356 G CA -0.378 44.628 45.100 -0.157 0.000 0.792 356 G HN 0.293 nan 8.290 nan 0.000 0.481 357 Y N -0.246 120.048 120.300 -0.010 0.000 2.406 357 Y HA 0.509 5.049 4.550 -0.016 0.000 0.340 357 Y C 1.175 177.069 175.900 -0.011 0.000 0.975 357 Y CA -0.825 57.267 58.100 -0.014 0.000 1.056 357 Y CB 2.774 41.220 38.460 -0.024 0.000 1.210 357 Y HN 0.608 nan 8.280 nan 0.000 0.448 358 K N 1.870 122.333 120.400 0.104 0.000 2.026 358 K HA -0.026 4.285 4.320 -0.016 0.000 0.208 358 K C 0.134 176.780 176.600 0.077 0.000 1.048 358 K CA 1.332 57.655 56.287 0.061 0.000 0.929 358 K CB 0.282 32.804 32.500 0.037 0.000 0.713 358 K HN 0.667 nan 8.250 nan 0.000 0.439 359 R N -0.333 120.231 120.500 0.106 0.000 2.634 359 R HA 0.268 4.599 4.340 -0.016 0.000 0.263 359 R C -2.039 174.289 176.300 0.047 0.000 1.060 359 R CA -0.665 55.473 56.100 0.063 0.000 0.898 359 R CB 0.115 30.433 30.300 0.030 0.000 1.253 359 R HN 0.142 nan 8.270 nan 0.000 0.461 360 L N 3.683 124.894 121.223 -0.021 0.000 2.415 360 L HA 0.469 4.800 4.340 -0.016 0.000 0.268 360 L C -0.955 175.866 176.870 -0.083 0.000 0.984 360 L CA -0.858 53.920 54.840 -0.103 0.000 0.853 360 L CB 1.683 43.607 42.059 -0.225 0.000 1.215 360 L HN 0.584 nan 8.230 nan 0.000 0.419 361 V N 4.038 123.911 119.914 -0.067 0.000 2.407 361 V HA 0.785 4.896 4.120 -0.016 0.000 0.278 361 V C -0.113 175.941 176.094 -0.067 0.000 1.037 361 V CA -0.348 61.918 62.300 -0.057 0.000 0.900 361 V CB 1.226 33.026 31.823 -0.039 0.000 0.983 361 V HN 0.532 nan 8.190 nan 0.000 0.459 362 V N 2.098 121.970 119.914 -0.070 0.000 3.074 362 V HA 0.723 4.834 4.120 -0.016 0.000 0.314 362 V C -0.257 175.782 176.094 -0.092 0.000 1.117 362 V CA -1.202 61.050 62.300 -0.079 0.000 1.014 362 V CB 2.042 33.820 31.823 -0.076 0.000 1.057 362 V HN 1.102 nan 8.190 nan 0.000 0.438 363 R N 1.311 121.758 120.500 -0.088 0.000 2.310 363 R HA 0.586 4.917 4.340 -0.016 0.000 0.316 363 R C -0.067 176.179 176.300 -0.089 0.000 1.004 363 R CA -0.524 55.532 56.100 -0.074 0.000 0.900 363 R CB 1.254 31.543 30.300 -0.019 0.000 1.152 363 R HN 0.951 nan 8.270 nan 0.000 0.513 364 L N 2.487 123.590 121.223 -0.199 0.000 2.102 364 L HA 0.088 4.418 4.340 -0.016 0.000 0.202 364 L C 0.161 177.026 176.870 -0.008 0.000 1.076 364 L CA 0.320 54.992 54.840 -0.280 0.000 0.761 364 L CB -0.144 41.369 42.059 -0.910 0.000 0.921 364 L HN 0.583 nan 8.230 nan 0.000 0.444 365 K N 1.593 121.972 120.400 -0.034 0.000 6.451 365 K HA -0.105 4.206 4.320 -0.016 0.000 0.695 365 K C 0.249 176.876 176.600 0.046 0.000 1.739 365 K CA 0.405 56.687 56.287 -0.007 0.000 1.661 365 K CB -1.374 31.086 32.500 -0.068 0.000 1.886 365 K HN 0.374 nan 8.250 nan 0.000 0.334 366 S N 0.000 115.739 115.700 0.065 0.000 2.498 366 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 366 S CA 0.000 58.259 58.200 0.098 0.000 1.107 366 S CB 0.000 63.215 63.200 0.026 0.000 0.593 366 S HN 0.000 nan 8.310 nan 0.000 0.517