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 3blx_1_K DATA FIRST_RESID 8 DATA SEQUENCE RTLPKKYGGR FTVTLIPGDG VGKEITDSVR TIFEAENIPI DWETINIKQT DATA SEQUENCE DHKEGVYEAV ESLKRNKIGL KGLWHTPADQ TGHGSLNVAL RKQLDIYANV DATA SEQUENCE ALFKSLKGVK TRIPDIDLIV IRENTEGEFS GLEHESVPGV VESLKVMTRP DATA SEQUENCE KTERIARFAF DFAKKYNRKS VTAVHKANIM KLGDGLFRNI ITEIGQKEYP DATA SEQUENCE DIDVSSIIVD NASMQAVAKP HQFDVLVTPS MYGTILGNIG AALIGGPGLV DATA SEQUENCE AGANFGRDYA VFEPGSRHVX XXXKGQNVAN PTAMILSSTL MLNHLGLNEY DATA SEQUENCE ATRISKAVHE TIAEGKHTTR DIGGSSSTTD FTNEIINKLS TM 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.308 30.300 0.013 0.000 0.687 9 T N -0.940 113.611 114.554 -0.004 0.000 3.145 9 T HA 0.456 4.803 4.350 -0.005 0.000 0.255 9 T C 0.268 174.962 174.700 -0.010 0.000 1.039 9 T CA -0.334 61.752 62.100 -0.024 0.000 0.928 9 T CB -0.033 68.821 68.868 -0.024 0.000 1.029 9 T HN 0.155 nan 8.240 nan 0.000 0.554 10 L N 1.266 122.495 121.223 0.010 0.000 2.352 10 L HA 0.573 4.910 4.340 -0.005 0.000 0.269 10 L C -2.267 174.637 176.870 0.057 0.000 1.034 10 L CA -2.980 51.881 54.840 0.036 0.000 0.806 10 L CB 0.677 42.753 42.059 0.028 0.000 1.244 10 L HN -0.105 nan 8.230 nan 0.000 0.447 11 P HA -0.061 nan 4.420 nan 0.000 0.265 11 P C -0.957 176.401 177.300 0.097 0.000 1.187 11 P CA -0.112 63.082 63.100 0.158 0.000 0.766 11 P CB 0.320 32.172 31.700 0.255 0.000 0.820 12 K N 3.359 123.793 120.400 0.056 0.000 2.416 12 K HA 0.123 4.440 4.320 -0.005 0.000 0.283 12 K C -0.207 176.268 176.600 -0.207 0.000 1.037 12 K CA 0.200 56.424 56.287 -0.105 0.000 0.995 12 K CB 0.121 32.595 32.500 -0.043 0.000 0.938 12 K HN 0.290 nan 8.250 nan 0.000 0.475 13 K N 4.740 124.824 120.400 -0.527 0.000 2.565 13 K HA 0.201 4.518 4.320 -0.005 0.000 0.251 13 K C -1.945 174.213 176.600 -0.737 0.000 0.956 13 K CA -0.672 55.258 56.287 -0.594 0.000 0.809 13 K CB 0.914 33.039 32.500 -0.626 0.000 1.267 13 K HN 0.574 nan 8.250 nan 0.000 0.438 14 Y N 0.807 120.998 120.300 -0.182 0.000 2.350 14 Y HA 0.310 4.857 4.550 -0.005 0.000 0.338 14 Y C 0.980 176.792 175.900 -0.145 0.000 0.961 14 Y CA -0.357 57.666 58.100 -0.128 0.000 1.100 14 Y CB 2.422 40.834 38.460 -0.080 0.000 1.179 14 Y HN 0.925 nan 8.280 nan 0.000 0.454 15 G N 1.860 110.677 108.800 0.027 0.000 2.341 15 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.292 15 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.292 15 G C 1.064 175.913 174.900 -0.084 0.000 1.021 15 G CA 0.779 45.866 45.100 -0.022 0.000 0.905 15 G HN 1.798 nan 8.290 nan 0.000 0.508 16 G N -1.633 107.062 108.800 -0.174 0.000 2.199 16 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.254 16 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.254 16 G C 0.445 175.164 174.900 -0.301 0.000 0.982 16 G CA 0.756 45.721 45.100 -0.225 0.000 0.632 16 G HN 1.178 nan 8.290 nan 0.000 0.529 17 R N -0.087 120.255 120.500 -0.264 0.000 2.294 17 R HA 0.588 4.925 4.340 -0.005 0.000 0.319 17 R C -0.652 175.457 176.300 -0.319 0.000 0.984 17 R CA -0.639 55.327 56.100 -0.223 0.000 0.861 17 R CB 0.779 31.025 30.300 -0.091 0.000 1.104 17 R HN 0.105 nan 8.270 nan 0.000 0.451 18 F N 0.817 120.697 119.950 -0.117 0.000 2.396 18 F HA 0.166 4.689 4.527 -0.005 0.000 0.343 18 F C 1.028 176.753 175.800 -0.125 0.000 1.104 18 F CA -0.112 57.816 58.000 -0.121 0.000 1.161 18 F CB 1.317 40.244 39.000 -0.122 0.000 1.146 18 F HN 0.297 nan 8.300 nan 0.000 0.522 19 T N 3.800 118.411 114.554 0.095 0.000 2.728 19 T HA 0.450 4.797 4.350 -0.005 0.000 0.296 19 T C -0.465 174.286 174.700 0.085 0.000 0.940 19 T CA -0.527 61.612 62.100 0.064 0.000 1.013 19 T CB 0.729 69.649 68.868 0.086 0.000 0.912 19 T HN 0.507 nan 8.240 nan 0.000 0.484 20 V N 2.650 122.593 119.914 0.048 0.000 2.555 20 V HA 0.623 4.740 4.120 -0.005 0.000 0.302 20 V C 0.140 176.366 176.094 0.220 0.000 1.038 20 V CA -0.666 61.706 62.300 0.120 0.000 0.887 20 V CB 1.764 33.644 31.823 0.095 0.000 0.991 20 V HN 0.785 nan 8.190 nan 0.000 0.434 21 T N 7.091 121.757 114.554 0.186 0.000 2.902 21 T HA 0.376 4.723 4.350 -0.005 0.000 0.301 21 T C -0.390 174.429 174.700 0.199 0.000 1.012 21 T CA 0.531 62.729 62.100 0.165 0.000 1.151 21 T CB 0.444 69.368 68.868 0.094 0.000 0.946 21 T HN 0.742 nan 8.240 nan 0.000 0.542 22 L N 5.422 126.741 121.223 0.161 0.000 2.343 22 L HA 0.589 4.926 4.340 -0.005 0.000 0.278 22 L C -0.976 175.881 176.870 -0.023 0.000 0.996 22 L CA -0.390 54.469 54.840 0.032 0.000 0.831 22 L CB 0.999 43.008 42.059 -0.082 0.000 1.232 22 L HN 0.616 nan 8.230 nan 0.000 0.413 23 I N 7.961 128.504 120.570 -0.045 0.000 2.428 23 I HA 0.332 4.499 4.170 -0.005 0.000 0.279 23 I C -1.674 174.367 176.117 -0.127 0.000 1.040 23 I CA -1.405 59.885 61.300 -0.017 0.000 1.171 23 I CB 1.477 39.519 38.000 0.069 0.000 1.312 23 I HN 0.495 nan 8.210 nan 0.000 0.470 24 P HA 0.041 nan 4.420 nan 0.000 0.220 24 P C 0.948 177.953 177.300 -0.491 0.000 1.152 24 P CA 0.916 63.836 63.100 -0.300 0.000 0.812 24 P CB 0.384 31.935 31.700 -0.249 0.000 0.792 25 G N 0.186 108.551 108.800 -0.724 0.000 2.484 25 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.225 25 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.225 25 G C -0.694 173.546 174.900 -1.099 0.000 1.250 25 G CA 0.095 44.185 45.100 -1.684 0.000 0.926 25 G HN 0.431 nan 8.290 nan 0.000 0.581 26 D N 0.240 119.994 120.400 -1.077 0.000 2.430 26 D HA 0.511 5.148 4.640 -0.005 0.000 0.285 26 D C 1.946 178.091 176.300 -0.259 0.000 1.210 26 D CA 1.143 54.878 54.000 -0.443 0.000 1.080 26 D CB -0.509 40.164 40.800 -0.212 0.000 1.134 26 D HN 1.227 nan 8.370 nan 0.000 0.562 27 G N -0.912 107.803 108.800 -0.143 0.000 2.421 27 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.216 27 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.216 27 G C 1.675 176.491 174.900 -0.141 0.000 1.171 27 G CA 1.268 46.297 45.100 -0.120 0.000 0.775 27 G HN 0.310 nan 8.290 nan 0.000 0.543 28 V N 1.553 121.372 119.914 -0.158 0.000 2.427 28 V HA -0.032 4.085 4.120 -0.005 0.000 0.248 28 V C 3.138 179.136 176.094 -0.160 0.000 1.051 28 V CA 1.837 64.038 62.300 -0.165 0.000 1.048 28 V CB -0.976 30.683 31.823 -0.272 0.000 0.666 28 V HN 0.444 nan 8.190 nan 0.000 0.456 29 G N -0.271 108.416 108.800 -0.187 0.000 2.440 29 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.218 29 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.218 29 G C 1.640 176.378 174.900 -0.271 0.000 1.154 29 G CA 1.183 46.111 45.100 -0.286 0.000 0.767 29 G HN 0.501 nan 8.290 nan 0.000 0.552 30 K N 0.408 120.660 120.400 -0.245 0.000 2.097 30 K HA -0.053 4.264 4.320 -0.005 0.000 0.205 30 K C 2.395 178.895 176.600 -0.166 0.000 1.050 30 K CA 1.336 57.500 56.287 -0.204 0.000 0.938 30 K CB -0.117 32.282 32.500 -0.167 0.000 0.718 30 K HN 0.440 nan 8.250 nan 0.000 0.442 31 E N 0.861 120.978 120.200 -0.139 0.000 2.023 31 E HA -0.218 4.129 4.350 -0.005 0.000 0.196 31 E C 2.105 178.644 176.600 -0.103 0.000 1.003 31 E CA 1.838 58.176 56.400 -0.103 0.000 0.809 31 E CB -0.370 29.282 29.700 -0.080 0.000 0.755 31 E HN 0.539 nan 8.360 nan 0.000 0.449 32 I N -0.824 119.677 120.570 -0.115 0.000 2.315 32 I HA -0.168 3.999 4.170 -0.005 0.000 0.248 32 I C 2.241 178.263 176.117 -0.157 0.000 1.117 32 I CA 1.297 62.536 61.300 -0.102 0.000 1.404 32 I CB -0.589 37.353 38.000 -0.096 0.000 1.071 32 I HN -0.062 nan 8.210 nan 0.000 0.419 33 T N 1.468 115.893 114.554 -0.215 0.000 2.720 33 T HA -0.168 4.179 4.350 -0.005 0.000 0.268 33 T C 1.485 176.004 174.700 -0.302 0.000 1.037 33 T CA 2.197 64.121 62.100 -0.294 0.000 1.144 33 T CB -0.365 68.311 68.868 -0.320 0.000 0.864 33 T HN 0.473 nan 8.240 nan 0.000 0.444 34 D N 0.458 120.726 120.400 -0.221 0.000 2.144 34 D HA -0.048 4.589 4.640 -0.005 0.000 0.200 34 D C 2.306 178.523 176.300 -0.139 0.000 0.978 34 D CA 0.855 54.747 54.000 -0.181 0.000 0.833 34 D CB -0.595 40.130 40.800 -0.126 0.000 0.961 34 D HN 0.298 nan 8.370 nan 0.000 0.470 35 S N -0.077 115.557 115.700 -0.110 0.000 2.365 35 S HA -0.168 4.299 4.470 -0.005 0.000 0.225 35 S C 2.099 176.643 174.600 -0.093 0.000 1.039 35 S CA 1.286 59.444 58.200 -0.069 0.000 1.033 35 S CB -0.295 62.890 63.200 -0.025 0.000 0.887 35 S HN 0.067 nan 8.310 nan 0.000 0.447 36 V N 1.849 121.653 119.914 -0.183 0.000 2.307 36 V HA -0.071 4.046 4.120 -0.005 0.000 0.245 36 V C 2.775 178.704 176.094 -0.274 0.000 1.045 36 V CA 1.893 64.025 62.300 -0.281 0.000 1.024 36 V CB -0.707 30.832 31.823 -0.474 0.000 0.651 36 V HN 0.433 nan 8.190 nan 0.000 0.449 37 R N -0.286 120.027 120.500 -0.312 0.000 2.096 37 R HA -0.189 4.148 4.340 -0.005 0.000 0.240 37 R C 2.397 178.741 176.300 0.074 0.000 1.139 37 R CA 2.189 58.200 56.100 -0.148 0.000 0.952 37 R CB -0.637 29.509 30.300 -0.257 0.000 0.854 37 R HN 0.537 nan 8.270 nan 0.000 0.436 38 T N 1.119 115.683 114.554 0.016 0.000 2.674 38 T HA -0.091 4.256 4.350 -0.005 0.000 0.265 38 T C 1.879 176.641 174.700 0.103 0.000 1.039 38 T CA 1.308 63.439 62.100 0.052 0.000 1.150 38 T CB -0.158 68.715 68.868 0.009 0.000 0.864 38 T HN 0.183 nan 8.240 nan 0.000 0.427 39 I N 0.142 120.781 120.570 0.116 0.000 2.335 39 I HA -0.148 4.019 4.170 -0.005 0.000 0.251 39 I C 2.024 178.322 176.117 0.301 0.000 1.129 39 I CA 1.213 62.616 61.300 0.171 0.000 1.402 39 I CB -0.367 37.738 38.000 0.175 0.000 1.069 39 I HN 0.129 nan 8.210 nan 0.000 0.424 40 F N 1.460 121.456 119.950 0.075 0.000 2.163 40 F HA -0.160 4.364 4.527 -0.005 0.000 0.297 40 F C 2.623 178.461 175.800 0.063 0.000 1.094 40 F CA 1.514 59.569 58.000 0.092 0.000 1.290 40 F CB -0.772 38.370 39.000 0.236 0.000 1.017 40 F HN 0.222 nan 8.300 nan 0.000 0.483 41 E N 0.066 120.428 120.200 0.270 0.000 2.150 41 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 41 E C 2.133 178.787 176.600 0.090 0.000 0.985 41 E CA 1.185 57.675 56.400 0.149 0.000 0.814 41 E CB -0.537 29.246 29.700 0.139 0.000 0.752 41 E HN 0.224 nan 8.360 nan 0.000 0.466 42 A N 1.019 123.894 122.820 0.092 0.000 2.015 42 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 42 A C 1.982 179.597 177.584 0.052 0.000 1.163 42 A CA 1.452 53.525 52.037 0.060 0.000 0.646 42 A CB -0.260 18.770 19.000 0.051 0.000 0.806 42 A HN 0.256 nan 8.150 nan 0.000 0.448 43 E N -0.628 119.604 120.200 0.053 0.000 2.474 43 E HA 0.055 4.403 4.350 -0.005 0.000 0.195 43 E C 0.144 176.781 176.600 0.062 0.000 1.039 43 E CA 0.054 56.491 56.400 0.063 0.000 0.881 43 E CB -0.362 29.369 29.700 0.051 0.000 0.970 43 E HN 0.439 nan 8.360 nan 0.000 0.486 44 N N 0.501 119.210 118.700 0.015 0.000 2.688 44 N HA -0.206 4.531 4.740 -0.005 0.000 0.258 44 N C -1.166 174.277 175.510 -0.112 0.000 1.016 44 N CA 0.486 53.531 53.050 -0.009 0.000 0.747 44 N CB -1.170 37.336 38.487 0.032 0.000 0.895 44 N HN 0.285 nan 8.380 nan 0.000 0.543 45 I N 0.675 121.070 120.570 -0.291 0.000 2.519 45 I HA 0.208 4.375 4.170 -0.005 0.000 0.287 45 I C -1.346 174.566 176.117 -0.342 0.000 1.047 45 I CA -1.972 58.962 61.300 -0.610 0.000 1.381 45 I CB 0.965 38.402 38.000 -0.938 0.000 1.417 45 I HN 0.084 nan 8.210 nan 0.000 0.540 46 P HA 0.276 nan 4.420 nan 0.000 0.225 46 P C -0.609 176.636 177.300 -0.092 0.000 1.768 46 P CA 0.452 63.475 63.100 -0.128 0.000 0.943 46 P CB -0.482 31.184 31.700 -0.057 0.000 1.936 47 I N 0.891 121.340 120.570 -0.202 0.000 2.447 47 I HA 0.272 4.439 4.170 -0.005 0.000 0.287 47 I C -0.371 175.480 176.117 -0.443 0.000 1.023 47 I CA -0.731 60.381 61.300 -0.314 0.000 1.083 47 I CB 2.236 39.937 38.000 -0.499 0.000 1.245 47 I HN -0.175 nan 8.210 nan 0.000 0.434 48 D N 6.013 126.219 120.400 -0.323 0.000 2.274 48 D HA 0.220 4.857 4.640 -0.005 0.000 0.239 48 D C -0.876 175.266 176.300 -0.264 0.000 1.104 48 D CA -0.116 53.732 54.000 -0.253 0.000 0.840 48 D CB 1.020 41.781 40.800 -0.065 0.000 1.100 48 D HN 0.210 nan 8.370 nan 0.000 0.477 49 W N 1.144 122.479 121.300 0.058 0.000 2.266 49 W HA 0.180 4.837 4.660 -0.005 0.000 0.317 49 W C 1.108 177.649 176.519 0.036 0.000 1.310 49 W CA -0.686 56.681 57.345 0.037 0.000 1.207 49 W CB 0.677 30.143 29.460 0.010 0.000 1.199 49 W HN 0.290 nan 8.180 nan 0.000 0.544 50 E N 2.728 123.092 120.200 0.274 0.000 2.167 50 E HA 0.093 4.440 4.350 -0.005 0.000 0.247 50 E C -0.265 176.428 176.600 0.155 0.000 0.961 50 E CA -0.318 56.186 56.400 0.173 0.000 0.797 50 E CB 0.555 30.330 29.700 0.125 0.000 1.182 50 E HN 0.308 nan 8.360 nan 0.000 0.437 51 T N 4.631 119.266 114.554 0.135 0.000 2.832 51 T HA 0.271 4.618 4.350 -0.005 0.000 0.296 51 T C 0.105 174.836 174.700 0.051 0.000 0.968 51 T CA -0.626 61.518 62.100 0.073 0.000 1.107 51 T CB 0.262 69.147 68.868 0.027 0.000 0.916 51 T HN 0.338 nan 8.240 nan 0.000 0.517 52 I N 5.608 126.202 120.570 0.040 0.000 2.359 52 I HA 0.310 4.477 4.170 -0.005 0.000 0.284 52 I C 0.111 176.260 176.117 0.054 0.000 1.018 52 I CA -0.912 60.414 61.300 0.045 0.000 1.173 52 I CB 0.873 38.898 38.000 0.042 0.000 1.326 52 I HN 0.667 nan 8.210 nan 0.000 0.462 53 N N 7.535 126.268 118.700 0.055 0.000 2.422 53 N HA 0.370 5.107 4.740 -0.005 0.000 0.264 53 N C -0.219 175.361 175.510 0.116 0.000 1.063 53 N CA -0.217 52.878 53.050 0.075 0.000 0.959 53 N CB 2.221 40.740 38.487 0.053 0.000 1.087 53 N HN 0.489 nan 8.380 nan 0.000 0.483 54 I N 2.843 123.536 120.570 0.205 0.000 2.291 54 I HA 0.117 4.284 4.170 -0.005 0.000 0.290 54 I C 0.422 176.693 176.117 0.258 0.000 1.050 54 I CA -0.492 60.932 61.300 0.207 0.000 1.245 54 I CB 0.515 38.641 38.000 0.209 0.000 1.405 54 I HN 0.043 nan 8.210 nan 0.000 0.478 55 K N 5.756 126.257 120.400 0.169 0.000 2.098 55 K HA 0.215 4.532 4.320 -0.005 0.000 0.261 55 K C 0.399 177.094 176.600 0.157 0.000 0.987 55 K CA -0.518 55.863 56.287 0.156 0.000 0.916 55 K CB 1.258 33.818 32.500 0.099 0.000 1.039 55 K HN 0.451 nan 8.250 nan 0.000 0.455 56 Q N 0.909 120.783 119.800 0.123 0.000 2.894 56 Q HA 0.081 4.418 4.340 -0.005 0.000 0.358 56 Q C -0.064 175.960 176.000 0.041 0.000 1.155 56 Q CA 0.136 55.977 55.803 0.062 0.000 0.960 56 Q CB 0.293 29.057 28.738 0.042 0.000 1.428 56 Q HN 0.570 nan 8.270 nan 0.000 0.437 57 T N -1.050 113.539 114.554 0.059 0.000 3.852 57 T HA 0.076 4.423 4.350 -0.005 0.000 0.302 57 T C -1.246 173.483 174.700 0.047 0.000 0.887 57 T CA 0.107 62.231 62.100 0.041 0.000 0.826 57 T CB 0.215 69.105 68.868 0.037 0.000 1.185 57 T HN 0.302 nan 8.240 nan 0.000 0.787 58 D N 0.166 120.609 120.400 0.072 0.000 3.496 58 D HA 0.190 4.827 4.640 -0.005 0.000 0.225 58 D C -0.110 176.242 176.300 0.086 0.000 1.490 58 D CA -0.122 53.916 54.000 0.063 0.000 1.147 58 D CB -0.090 40.737 40.800 0.045 0.000 1.335 58 D HN 0.420 nan 8.370 nan 0.000 0.720 59 H N 0.796 119.857 119.070 -0.015 0.000 2.334 59 H HA 0.278 4.830 4.556 -0.006 0.000 0.315 59 H C 1.856 177.162 175.328 -0.035 0.000 1.056 59 H CA 1.389 57.415 56.048 -0.036 0.000 1.418 59 H CB 0.497 30.220 29.762 -0.065 0.000 1.464 59 H HN 0.001 nan 8.280 nan 0.000 0.587 60 K N 0.299 120.677 120.400 -0.037 0.000 2.189 60 K HA -0.199 4.118 4.320 -0.005 0.000 0.207 60 K C 1.624 178.180 176.600 -0.073 0.000 1.046 60 K CA 2.038 58.272 56.287 -0.089 0.000 0.928 60 K CB 0.093 32.591 32.500 -0.003 0.000 0.720 60 K HN 0.486 nan 8.250 nan 0.000 0.458 61 E N -1.154 119.024 120.200 -0.037 0.000 2.216 61 E HA -0.078 4.269 4.350 -0.005 0.000 0.192 61 E C 2.054 178.678 176.600 0.041 0.000 0.988 61 E CA 1.136 57.542 56.400 0.010 0.000 0.834 61 E CB -0.113 29.592 29.700 0.008 0.000 0.772 61 E HN 0.521 nan 8.360 nan 0.000 0.479 62 G N 1.436 110.213 108.800 -0.038 0.000 2.396 62 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.214 62 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.214 62 G C 1.832 176.678 174.900 -0.091 0.000 1.166 62 G CA 0.441 45.514 45.100 -0.044 0.000 0.793 62 G HN 0.138 nan 8.290 nan 0.000 0.533 63 V N 0.134 119.927 119.914 -0.202 0.000 2.343 63 V HA -0.208 3.909 4.120 -0.005 0.000 0.247 63 V C 2.297 178.344 176.094 -0.078 0.000 1.051 63 V CA 1.838 64.025 62.300 -0.189 0.000 1.036 63 V CB -0.685 30.971 31.823 -0.277 0.000 0.654 63 V HN 0.524 nan 8.190 nan 0.000 0.451 64 Y N 1.129 121.351 120.300 -0.129 0.000 2.224 64 Y HA -0.203 4.346 4.550 -0.001 0.000 0.289 64 Y C 2.533 178.394 175.900 -0.065 0.000 1.146 64 Y CA 1.862 59.910 58.100 -0.086 0.000 1.182 64 Y CB -0.018 38.402 38.460 -0.067 0.000 0.983 64 Y HN 0.213 nan 8.280 nan 0.000 0.524 65 E N 0.226 120.410 120.200 -0.026 0.000 2.208 65 E HA -0.093 4.254 4.350 -0.005 0.000 0.193 65 E C 2.227 178.755 176.600 -0.120 0.000 0.988 65 E CA 0.923 57.274 56.400 -0.082 0.000 0.828 65 E CB -0.322 29.401 29.700 0.040 0.000 0.763 65 E HN 0.619 nan 8.360 nan 0.000 0.478 66 A N 0.506 123.262 122.820 -0.106 0.000 1.903 66 A HA -0.035 4.282 4.320 -0.005 0.000 0.213 66 A C 2.524 180.023 177.584 -0.142 0.000 1.185 66 A CA 0.684 52.667 52.037 -0.089 0.000 0.628 66 A CB -0.384 18.579 19.000 -0.062 0.000 0.830 66 A HN 0.109 nan 8.150 nan 0.000 0.446 67 V N 0.150 119.947 119.914 -0.196 0.000 2.343 67 V HA -0.230 3.887 4.120 -0.005 0.000 0.247 67 V C 2.606 178.543 176.094 -0.263 0.000 1.051 67 V CA 2.426 64.583 62.300 -0.239 0.000 1.036 67 V CB -0.654 31.029 31.823 -0.234 0.000 0.654 67 V HN 0.579 nan 8.190 nan 0.000 0.451 68 E N 0.003 120.004 120.200 -0.331 0.000 2.072 68 E HA -0.166 4.181 4.350 -0.005 0.000 0.191 68 E C 2.499 179.009 176.600 -0.150 0.000 0.985 68 E CA 1.499 57.716 56.400 -0.305 0.000 0.801 68 E CB -0.479 28.933 29.700 -0.480 0.000 0.750 68 E HN 0.483 nan 8.360 nan 0.000 0.452 69 S N -0.760 114.871 115.700 -0.116 0.000 2.382 69 S HA -0.074 4.393 4.470 -0.005 0.000 0.228 69 S C 1.892 176.483 174.600 -0.015 0.000 1.027 69 S CA 0.904 59.081 58.200 -0.038 0.000 0.991 69 S CB -0.216 62.976 63.200 -0.014 0.000 0.823 69 S HN 0.282 nan 8.310 nan 0.000 0.469 70 L N 0.561 121.747 121.223 -0.062 0.000 2.141 70 L HA -0.011 4.326 4.340 -0.005 0.000 0.209 70 L C 2.583 179.452 176.870 -0.001 0.000 1.094 70 L CA 1.149 55.960 54.840 -0.049 0.000 0.763 70 L CB -0.280 41.681 42.059 -0.164 0.000 0.908 70 L HN 0.254 nan 8.230 nan 0.000 0.437 71 K N -0.454 119.908 120.400 -0.065 0.000 2.097 71 K HA -0.122 4.195 4.320 -0.005 0.000 0.205 71 K C 2.243 178.942 176.600 0.166 0.000 1.050 71 K CA 1.110 57.444 56.287 0.079 0.000 0.938 71 K CB 0.021 32.512 32.500 -0.015 0.000 0.718 71 K HN 0.235 nan 8.250 nan 0.000 0.442 72 R N 0.233 120.786 120.500 0.088 0.000 2.062 72 R HA 0.010 4.347 4.340 -0.005 0.000 0.226 72 R C 1.666 178.032 176.300 0.111 0.000 1.125 72 R CA 1.205 57.360 56.100 0.091 0.000 0.966 72 R CB -0.127 30.212 30.300 0.065 0.000 0.861 72 R HN 0.197 nan 8.270 nan 0.000 0.433 73 N N 0.065 118.836 118.700 0.117 0.000 2.409 73 N HA -0.026 4.711 4.740 -0.005 0.000 0.174 73 N C 0.358 175.962 175.510 0.158 0.000 1.037 73 N CA 0.410 53.533 53.050 0.122 0.000 0.898 73 N CB 0.333 38.889 38.487 0.114 0.000 1.010 73 N HN 0.015 nan 8.380 nan 0.000 0.445 74 K N -0.842 119.694 120.400 0.226 0.000 3.606 74 K HA -0.169 4.148 4.320 -0.005 0.000 0.279 74 K C -0.130 176.622 176.600 0.252 0.000 1.137 74 K CA 1.030 57.497 56.287 0.300 0.000 1.058 74 K CB -1.309 31.284 32.500 0.156 0.000 1.343 74 K HN 0.214 nan 8.250 nan 0.000 0.462 75 I N 0.352 121.038 120.570 0.194 0.000 2.608 75 I HA 0.634 4.801 4.170 -0.005 0.000 0.295 75 I C 0.662 176.878 176.117 0.164 0.000 1.049 75 I CA -0.445 60.967 61.300 0.187 0.000 1.063 75 I CB 1.937 40.048 38.000 0.186 0.000 1.248 75 I HN 0.169 nan 8.210 nan 0.000 0.424 76 G N 5.245 114.148 108.800 0.171 0.000 2.696 76 G HA2 0.642 4.599 3.960 -0.005 0.000 0.295 76 G HA3 0.642 4.599 3.960 -0.005 0.000 0.295 76 G C -1.984 173.026 174.900 0.184 0.000 1.398 76 G CA -0.468 44.719 45.100 0.144 0.000 0.920 76 G HN 0.450 nan 8.290 nan 0.000 0.492 77 L N 1.072 122.382 121.223 0.145 0.000 2.356 77 L HA 0.735 5.072 4.340 -0.005 0.000 0.277 77 L C -0.716 176.143 176.870 -0.019 0.000 0.996 77 L CA -0.905 53.986 54.840 0.084 0.000 0.822 77 L CB 1.957 44.049 42.059 0.055 0.000 1.256 77 L HN 0.648 nan 8.230 nan 0.000 0.413 78 K N 3.343 123.719 120.400 -0.040 0.000 2.443 78 K HA 0.639 4.956 4.320 -0.005 0.000 0.252 78 K C -0.243 176.284 176.600 -0.121 0.000 0.933 78 K CA -0.503 55.744 56.287 -0.066 0.000 0.792 78 K CB 2.002 34.486 32.500 -0.027 0.000 1.185 78 K HN 0.644 nan 8.250 nan 0.000 0.425 79 G N 2.660 111.340 108.800 -0.200 0.000 2.582 79 G HA2 0.361 4.318 3.960 -0.005 0.000 0.232 79 G HA3 0.361 4.318 3.960 -0.005 0.000 0.232 79 G C -0.925 173.792 174.900 -0.304 0.000 1.458 79 G CA -0.601 44.331 45.100 -0.280 0.000 1.062 79 G HN 0.367 nan 8.290 nan 0.000 0.566 80 L N -0.730 120.245 121.223 -0.415 0.000 2.333 80 L HA 0.510 4.847 4.340 -0.005 0.000 0.269 80 L C -0.782 175.777 176.870 -0.517 0.000 1.010 80 L CA -1.173 53.428 54.840 -0.398 0.000 0.818 80 L CB 1.593 43.303 42.059 -0.581 0.000 1.306 80 L HN 0.514 nan 8.230 nan 0.000 0.430 81 W N 1.645 122.830 121.300 -0.191 0.000 2.478 81 W HA 0.299 4.957 4.660 -0.003 0.000 0.318 81 W C 0.003 176.409 176.519 -0.188 0.000 1.062 81 W CA -0.376 56.917 57.345 -0.086 0.000 1.210 81 W CB 1.430 30.872 29.460 -0.031 0.000 1.325 81 W HN 0.629 nan 8.180 nan 0.000 0.496 82 H N 0.516 119.675 119.070 0.147 0.000 2.605 82 H HA 0.044 4.597 4.556 -0.005 0.000 0.308 82 H C 1.128 176.522 175.328 0.111 0.000 1.080 82 H CA 0.054 56.164 56.048 0.103 0.000 1.119 82 H CB -0.210 29.581 29.762 0.049 0.000 1.479 82 H HN 0.055 nan 8.280 nan 0.000 0.537 83 T N -2.415 112.264 114.554 0.210 0.000 2.860 83 T HA 0.069 4.416 4.350 -0.005 0.000 0.299 83 T C -1.410 173.348 174.700 0.097 0.000 1.045 83 T CA -1.734 60.444 62.100 0.130 0.000 1.071 83 T CB 1.504 70.427 68.868 0.091 0.000 0.985 83 T HN -0.042 nan 8.240 nan 0.000 0.537 84 P HA 0.036 nan 4.420 nan 0.000 0.220 84 P C 1.611 178.955 177.300 0.074 0.000 1.148 84 P CA 1.132 64.271 63.100 0.066 0.000 0.803 84 P CB -0.284 31.444 31.700 0.046 0.000 0.782 85 A N 0.258 123.115 122.820 0.062 0.000 1.851 85 A HA -0.270 4.047 4.320 -0.005 0.000 0.216 85 A C 2.228 179.860 177.584 0.081 0.000 1.195 85 A CA 2.368 54.452 52.037 0.078 0.000 0.622 85 A CB -1.711 17.307 19.000 0.030 0.000 0.831 85 A HN 0.148 nan 8.150 nan 0.000 0.444 86 D N -0.844 119.590 120.400 0.057 0.000 2.149 86 D HA -0.178 4.459 4.640 -0.005 0.000 0.198 86 D C 2.131 178.455 176.300 0.040 0.000 0.990 86 D CA 1.650 55.684 54.000 0.056 0.000 0.839 86 D CB -0.146 40.742 40.800 0.146 0.000 0.948 86 D HN 0.625 nan 8.370 nan 0.000 0.460 87 Q N -1.125 118.703 119.800 0.047 0.000 2.291 87 Q HA -0.053 4.284 4.340 -0.005 0.000 0.205 87 Q C 1.761 177.798 176.000 0.061 0.000 0.970 87 Q CA 1.495 57.322 55.803 0.041 0.000 0.876 87 Q CB 0.136 28.904 28.738 0.051 0.000 0.935 87 Q HN 0.445 nan 8.270 nan 0.000 0.455 88 T N -4.874 109.736 114.554 0.093 0.000 3.022 88 T HA 0.338 4.685 4.350 -0.005 0.000 0.250 88 T C 1.317 176.071 174.700 0.090 0.000 1.060 88 T CA 0.422 62.604 62.100 0.137 0.000 1.013 88 T CB 0.897 69.908 68.868 0.238 0.000 0.982 88 T HN 0.347 nan 8.240 nan 0.000 0.508 89 G N 0.661 109.452 108.800 -0.014 0.000 2.163 89 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.213 89 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.213 89 G C -0.084 174.613 174.900 -0.338 0.000 0.991 89 G CA -0.010 44.961 45.100 -0.214 0.000 0.653 89 G HN 0.724 nan 8.290 nan 0.000 0.518 90 H N -0.453 118.646 119.070 0.049 0.000 3.164 90 H HA 0.687 5.239 4.556 -0.005 0.000 0.252 90 H C 0.958 176.272 175.328 -0.024 0.000 1.619 90 H CA 0.319 56.387 56.048 0.033 0.000 1.642 90 H CB 0.846 30.652 29.762 0.073 0.000 1.612 90 H HN 1.388 nan 8.280 nan 0.000 0.951 91 G N -0.739 108.138 108.800 0.128 0.000 2.722 91 G HA2 -0.245 3.713 3.960 -0.005 0.000 0.686 91 G HA3 -0.245 3.713 3.960 -0.005 0.000 0.686 91 G C 0.745 175.635 174.900 -0.016 0.000 1.282 91 G CA -0.014 45.098 45.100 0.020 0.000 0.817 91 G HN 0.494 nan 8.290 nan 0.000 0.605 92 S N 0.292 115.992 115.700 0.001 0.000 2.380 92 S HA -0.161 4.306 4.470 -0.005 0.000 0.229 92 S C 2.438 176.975 174.600 -0.105 0.000 1.043 92 S CA 1.625 59.812 58.200 -0.022 0.000 1.038 92 S CB -0.229 62.992 63.200 0.036 0.000 0.872 92 S HN 0.569 nan 8.310 nan 0.000 0.456 93 L N 1.639 122.766 121.223 -0.160 0.000 2.005 93 L HA -0.136 4.201 4.340 -0.005 0.000 0.207 93 L C 2.032 178.815 176.870 -0.146 0.000 1.072 93 L CA 1.473 56.207 54.840 -0.177 0.000 0.744 93 L CB -0.681 41.249 42.059 -0.215 0.000 0.895 93 L HN 0.320 nan 8.230 nan 0.000 0.433 94 N N -0.171 118.444 118.700 -0.142 0.000 2.149 94 N HA -0.178 4.559 4.740 -0.005 0.000 0.188 94 N C 1.730 177.128 175.510 -0.186 0.000 1.019 94 N CA 1.762 54.706 53.050 -0.176 0.000 0.857 94 N CB -0.466 37.903 38.487 -0.197 0.000 0.997 94 N HN 0.457 nan 8.380 nan 0.000 0.426 95 V N -0.322 119.516 119.914 -0.126 0.000 2.453 95 V HA 0.075 4.192 4.120 -0.005 0.000 0.247 95 V C 2.243 178.281 176.094 -0.094 0.000 1.048 95 V CA 1.607 63.849 62.300 -0.096 0.000 1.049 95 V CB -0.782 31.030 31.823 -0.019 0.000 0.672 95 V HN 0.180 nan 8.190 nan 0.000 0.457 96 A N 0.634 123.395 122.820 -0.098 0.000 1.883 96 A HA -0.105 4.212 4.320 -0.005 0.000 0.217 96 A C 2.118 179.625 177.584 -0.128 0.000 1.186 96 A CA 2.263 54.239 52.037 -0.101 0.000 0.624 96 A CB -0.803 18.131 19.000 -0.111 0.000 0.822 96 A HN 0.529 nan 8.150 nan 0.000 0.444 97 L N -0.144 120.987 121.223 -0.153 0.000 2.131 97 L HA -0.128 4.209 4.340 -0.005 0.000 0.210 97 L C 2.616 179.394 176.870 -0.153 0.000 1.092 97 L CA 2.253 56.988 54.840 -0.175 0.000 0.759 97 L CB -0.863 41.085 42.059 -0.186 0.000 0.903 97 L HN 0.629 nan 8.230 nan 0.000 0.435 98 R N -0.786 119.624 120.500 -0.150 0.000 2.080 98 R HA -0.053 4.284 4.340 -0.005 0.000 0.222 98 R C 1.957 178.221 176.300 -0.060 0.000 1.107 98 R CA 0.655 56.680 56.100 -0.124 0.000 0.980 98 R CB 0.095 30.277 30.300 -0.197 0.000 0.879 98 R HN 0.150 nan 8.270 nan 0.000 0.439 99 K N 0.806 121.173 120.400 -0.056 0.000 2.044 99 K HA -0.041 4.276 4.320 -0.005 0.000 0.204 99 K C 2.139 178.727 176.600 -0.021 0.000 1.049 99 K CA 1.302 57.575 56.287 -0.023 0.000 0.945 99 K CB -0.124 32.366 32.500 -0.016 0.000 0.724 99 K HN 0.389 nan 8.250 nan 0.000 0.440 100 Q N 0.230 120.001 119.800 -0.049 0.000 2.163 100 Q HA 0.139 4.476 4.340 -0.005 0.000 0.198 100 Q C 1.970 177.929 176.000 -0.069 0.000 0.954 100 Q CA 0.592 56.362 55.803 -0.054 0.000 0.851 100 Q CB 0.282 28.971 28.738 -0.081 0.000 0.928 100 Q HN 0.178 nan 8.270 nan 0.000 0.459 101 L N 0.150 121.304 121.223 -0.114 0.000 2.585 101 L HA 0.106 4.443 4.340 -0.005 0.000 0.226 101 L C -0.063 176.857 176.870 0.084 0.000 1.113 101 L CA -0.137 54.619 54.840 -0.139 0.000 0.876 101 L CB 0.241 42.061 42.059 -0.398 0.000 1.072 101 L HN 0.178 nan 8.230 nan 0.000 0.468 102 D N 1.533 121.968 120.400 0.059 0.000 2.689 102 D HA -0.220 4.417 4.640 -0.005 0.000 0.237 102 D C -0.077 176.325 176.300 0.169 0.000 1.148 102 D CA 0.534 54.606 54.000 0.121 0.000 0.656 102 D CB -0.968 39.929 40.800 0.161 0.000 1.050 102 D HN 0.236 nan 8.370 nan 0.000 0.426 103 I N 1.556 122.152 120.570 0.044 0.000 2.347 103 I HA 0.032 4.199 4.170 -0.005 0.000 0.294 103 I C 1.294 177.361 176.117 -0.085 0.000 1.090 103 I CA -0.433 60.832 61.300 -0.059 0.000 1.314 103 I CB 0.300 38.214 38.000 -0.143 0.000 1.423 103 I HN 0.180 nan 8.210 nan 0.000 0.503 104 Y N 4.671 124.909 120.300 -0.104 0.000 2.445 104 Y HA 0.708 5.254 4.550 -0.005 0.000 0.247 104 Y C 0.466 176.250 175.900 -0.195 0.000 1.129 104 Y CA -0.660 57.368 58.100 -0.120 0.000 1.251 104 Y CB 0.247 38.667 38.460 -0.066 0.000 1.176 104 Y HN 0.377 nan 8.280 nan 0.000 0.522 105 A N 2.032 124.515 122.820 -0.563 0.000 2.332 105 A HA 0.350 4.667 4.320 -0.005 0.000 0.300 105 A C -1.316 176.011 177.584 -0.428 0.000 1.153 105 A CA -0.772 50.900 52.037 -0.609 0.000 0.764 105 A CB 0.486 18.606 19.000 -1.468 0.000 1.174 105 A HN 0.479 nan 8.150 nan 0.000 0.467 106 N N 2.629 121.168 118.700 -0.268 0.000 2.419 106 N HA 0.528 5.265 4.740 -0.005 0.000 0.277 106 N C -1.339 174.085 175.510 -0.143 0.000 1.006 106 N CA -0.224 52.706 53.050 -0.201 0.000 0.923 106 N CB 1.372 39.768 38.487 -0.153 0.000 1.140 106 N HN 0.285 nan 8.380 nan 0.000 0.488 107 V N 1.842 121.688 119.914 -0.113 0.000 2.495 107 V HA 0.706 4.823 4.120 -0.005 0.000 0.298 107 V C -0.168 175.859 176.094 -0.111 0.000 1.031 107 V CA -0.861 61.380 62.300 -0.100 0.000 0.871 107 V CB 1.080 32.876 31.823 -0.045 0.000 0.988 107 V HN 0.810 nan 8.190 nan 0.000 0.432 108 A N 5.603 128.336 122.820 -0.145 0.000 2.343 108 A HA 0.876 5.193 4.320 -0.005 0.000 0.316 108 A C -0.949 176.354 177.584 -0.468 0.000 1.104 108 A CA -0.562 51.285 52.037 -0.317 0.000 0.768 108 A CB 1.046 19.837 19.000 -0.348 0.000 1.213 108 A HN 0.809 nan 8.150 nan 0.000 0.456 109 L N 2.412 123.342 121.223 -0.489 0.000 2.265 109 L HA 0.439 4.776 4.340 -0.005 0.000 0.289 109 L C -1.286 175.289 176.870 -0.492 0.000 1.033 109 L CA -0.079 54.561 54.840 -0.334 0.000 0.814 109 L CB 0.758 42.755 42.059 -0.103 0.000 1.203 109 L HN 0.714 nan 8.230 nan 0.000 0.423 110 F N 3.008 122.987 119.950 0.049 0.000 2.319 110 F HA 0.367 4.890 4.527 -0.005 0.000 0.356 110 F C 0.452 176.281 175.800 0.048 0.000 1.100 110 F CA -0.561 57.463 58.000 0.040 0.000 1.220 110 F CB 0.726 39.741 39.000 0.024 0.000 1.506 110 F HN 0.361 nan 8.300 nan 0.000 0.512 111 K N 1.341 121.838 120.400 0.162 0.000 2.206 111 K HA 0.441 4.758 4.320 -0.005 0.000 0.264 111 K C 0.081 176.755 176.600 0.122 0.000 0.967 111 K CA -0.436 55.928 56.287 0.128 0.000 0.844 111 K CB 1.187 33.742 32.500 0.092 0.000 1.099 111 K HN 0.335 nan 8.250 nan 0.000 0.441 112 S N 2.930 118.692 115.700 0.104 0.000 2.560 112 S HA 0.147 4.614 4.470 -0.005 0.000 0.284 112 S C -0.222 174.423 174.600 0.075 0.000 1.327 112 S CA -0.338 57.915 58.200 0.088 0.000 1.055 112 S CB 0.242 63.490 63.200 0.080 0.000 0.868 112 S HN 0.383 nan 8.310 nan 0.000 0.506 113 L N 3.358 124.631 121.223 0.084 0.000 2.325 113 L HA 0.431 4.768 4.340 -0.005 0.000 0.278 113 L C 1.528 178.443 176.870 0.075 0.000 1.023 113 L CA -0.472 54.426 54.840 0.097 0.000 0.811 113 L CB 0.953 43.100 42.059 0.147 0.000 1.249 113 L HN 0.604 nan 8.230 nan 0.000 0.431 114 K N 2.066 122.506 120.400 0.066 0.000 2.044 114 K HA -0.134 4.183 4.320 -0.005 0.000 0.210 114 K C 1.113 177.749 176.600 0.060 0.000 1.049 114 K CA 1.689 58.007 56.287 0.052 0.000 0.927 114 K CB -0.081 32.447 32.500 0.046 0.000 0.713 114 K HN 0.880 nan 8.250 nan 0.000 0.443 115 G N 0.770 109.616 108.800 0.076 0.000 3.814 115 G HA2 0.295 4.252 3.960 -0.005 0.000 0.293 115 G HA3 0.295 4.252 3.960 -0.005 0.000 0.293 115 G C -0.735 174.197 174.900 0.053 0.000 1.243 115 G CA -0.348 44.790 45.100 0.064 0.000 1.053 115 G HN 0.030 nan 8.290 nan 0.000 0.562 116 V N 1.303 121.247 119.914 0.049 0.000 2.407 116 V HA 0.236 4.353 4.120 -0.005 0.000 0.291 116 V C -0.046 176.067 176.094 0.031 0.000 1.018 116 V CA -1.321 61.001 62.300 0.037 0.000 0.842 116 V CB 1.581 33.428 31.823 0.040 0.000 0.996 116 V HN 0.527 nan 8.190 nan 0.000 0.426 117 K N 2.706 123.119 120.400 0.022 0.000 2.351 117 K HA 0.345 4.662 4.320 -0.005 0.000 0.287 117 K C 0.070 176.681 176.600 0.018 0.000 1.068 117 K CA -0.080 56.219 56.287 0.019 0.000 0.998 117 K CB -0.130 32.378 32.500 0.012 0.000 0.968 117 K HN 0.704 nan 8.250 nan 0.000 0.464 118 T N -0.561 114.007 114.554 0.023 0.000 2.876 118 T HA 0.261 4.608 4.350 -0.005 0.000 0.289 118 T C 0.785 175.498 174.700 0.022 0.000 1.014 118 T CA -1.249 60.863 62.100 0.021 0.000 0.986 118 T CB 2.173 71.057 68.868 0.027 0.000 1.021 118 T HN 0.699 nan 8.240 nan 0.000 0.458 119 R N 1.503 122.012 120.500 0.016 0.000 2.120 119 R HA 0.132 4.469 4.340 -0.005 0.000 0.234 119 R C 0.164 176.480 176.300 0.027 0.000 1.123 119 R CA 1.076 57.186 56.100 0.017 0.000 0.975 119 R CB -0.164 30.141 30.300 0.008 0.000 0.866 119 R HN 0.766 nan 8.270 nan 0.000 0.446 120 I N 2.054 122.641 120.570 0.029 0.000 2.418 120 I HA 0.381 4.548 4.170 -0.005 0.000 0.287 120 I C -2.386 173.776 176.117 0.074 0.000 1.008 120 I CA -2.905 58.428 61.300 0.055 0.000 1.104 120 I CB 2.132 40.148 38.000 0.025 0.000 1.264 120 I HN -0.006 nan 8.210 nan 0.000 0.438 121 P HA 0.254 nan 4.420 nan 0.000 0.281 121 P C -0.992 176.432 177.300 0.207 0.000 1.264 121 P CA -0.234 62.939 63.100 0.121 0.000 0.824 121 P CB 0.524 32.278 31.700 0.090 0.000 1.092 122 D N -0.283 120.208 120.400 0.152 0.000 2.812 122 D HA -0.164 4.473 4.640 -0.005 0.000 0.237 122 D C -0.297 176.145 176.300 0.237 0.000 1.162 122 D CA 0.965 55.068 54.000 0.173 0.000 0.740 122 D CB -1.006 39.877 40.800 0.138 0.000 1.000 122 D HN 0.320 nan 8.370 nan 0.000 0.416 123 I N 0.601 121.246 120.570 0.125 0.000 2.428 123 I HA 0.207 4.374 4.170 -0.005 0.000 0.296 123 I C 0.648 176.829 176.117 0.107 0.000 0.985 123 I CA -0.122 61.213 61.300 0.058 0.000 1.260 123 I CB 1.500 39.499 38.000 -0.001 0.000 1.389 123 I HN -0.123 nan 8.210 nan 0.000 0.484 124 D N 6.348 126.819 120.400 0.118 0.000 2.823 124 D HA 0.322 4.959 4.640 -0.005 0.000 0.255 124 D C -1.385 175.012 176.300 0.162 0.000 1.257 124 D CA -0.346 53.737 54.000 0.139 0.000 0.803 124 D CB 0.431 41.306 40.800 0.124 0.000 1.384 124 D HN 0.257 nan 8.370 nan 0.000 0.541 125 L N -0.850 120.493 121.223 0.199 0.000 2.319 125 L HA 0.773 5.110 4.340 -0.005 0.000 0.267 125 L C -0.502 176.538 176.870 0.282 0.000 1.011 125 L CA -0.894 54.080 54.840 0.223 0.000 0.818 125 L CB 1.761 43.936 42.059 0.193 0.000 1.316 125 L HN 0.001 nan 8.230 nan 0.000 0.432 126 I N 1.825 122.530 120.570 0.225 0.000 2.436 126 I HA 0.491 4.658 4.170 -0.005 0.000 0.289 126 I C -0.965 175.243 176.117 0.151 0.000 1.010 126 I CA -0.907 60.498 61.300 0.175 0.000 1.098 126 I CB 2.183 40.277 38.000 0.156 0.000 1.266 126 I HN 0.355 nan 8.210 nan 0.000 0.434 127 V N 7.503 127.522 119.914 0.174 0.000 2.347 127 V HA 0.435 4.552 4.120 -0.005 0.000 0.280 127 V C 0.050 176.164 176.094 0.033 0.000 1.021 127 V CA -0.381 61.997 62.300 0.130 0.000 0.847 127 V CB 1.620 33.591 31.823 0.246 0.000 0.990 127 V HN 0.475 nan 8.190 nan 0.000 0.444 128 I N 6.339 126.911 120.570 0.004 0.000 2.339 128 I HA 0.573 4.740 4.170 -0.005 0.000 0.290 128 I C 0.180 176.311 176.117 0.023 0.000 0.994 128 I CA -0.502 60.785 61.300 -0.021 0.000 1.191 128 I CB 1.400 39.391 38.000 -0.015 0.000 1.343 128 I HN 0.703 nan 8.210 nan 0.000 0.458 129 R N 5.288 125.788 120.500 0.001 0.000 2.670 129 R HA 0.454 4.791 4.340 -0.005 0.000 0.289 129 R C -0.577 175.741 176.300 0.031 0.000 0.965 129 R CA -0.751 55.369 56.100 0.033 0.000 0.899 129 R CB 1.857 32.179 30.300 0.036 0.000 1.173 129 R HN 0.365 nan 8.270 nan 0.000 0.456 130 E N 1.948 122.199 120.200 0.085 0.000 2.384 130 E HA -0.045 4.302 4.350 -0.005 0.000 0.266 130 E C -0.721 175.957 176.600 0.131 0.000 1.012 130 E CA 0.196 56.666 56.400 0.116 0.000 0.901 130 E CB 1.021 30.815 29.700 0.157 0.000 0.967 130 E HN 0.766 nan 8.360 nan 0.000 0.435 131 N N 1.557 120.316 118.700 0.098 0.000 2.238 131 N HA 0.018 4.755 4.740 -0.005 0.000 0.235 131 N C 0.122 175.638 175.510 0.010 0.000 1.209 131 N CA 0.438 53.494 53.050 0.010 0.000 0.879 131 N CB 0.546 38.926 38.487 -0.177 0.000 1.136 131 N HN 0.401 nan 8.380 nan 0.000 0.517 132 T N -4.538 110.098 114.554 0.136 0.000 3.016 132 T HA 0.352 4.699 4.350 -0.005 0.000 0.271 132 T C 0.473 175.263 174.700 0.151 0.000 0.968 132 T CA -0.251 61.914 62.100 0.110 0.000 0.891 132 T CB 0.727 69.641 68.868 0.078 0.000 1.149 132 T HN 0.041 nan 8.240 nan 0.000 0.524 133 E N -0.461 119.843 120.200 0.173 0.000 2.447 133 E HA 0.551 4.898 4.350 -0.005 0.000 0.258 133 E C 0.890 177.508 176.600 0.030 0.000 0.916 133 E CA -0.324 56.132 56.400 0.092 0.000 0.846 133 E CB 1.474 31.211 29.700 0.062 0.000 1.517 133 E HN 0.225 nan 8.360 nan 0.000 0.418 134 G N 1.228 110.005 108.800 -0.037 0.000 2.634 134 G HA2 -0.496 3.461 3.960 -0.005 0.000 0.318 134 G HA3 -0.496 3.461 3.960 -0.005 0.000 0.318 134 G C 0.960 175.750 174.900 -0.182 0.000 1.207 134 G CA 1.040 46.061 45.100 -0.131 0.000 0.987 134 G HN 0.699 nan 8.290 nan 0.000 0.547 135 E N 0.153 120.133 120.200 -0.367 0.000 2.171 135 E HA -0.084 4.263 4.350 -0.005 0.000 0.197 135 E C 2.161 178.548 176.600 -0.355 0.000 0.997 135 E CA 1.787 57.908 56.400 -0.464 0.000 0.810 135 E CB -0.214 29.017 29.700 -0.781 0.000 0.738 135 E HN 0.564 nan 8.360 nan 0.000 0.467 136 F N -0.668 119.282 119.950 0.001 0.000 2.732 136 F HA 0.131 4.655 4.527 -0.005 0.000 0.303 136 F C 1.314 177.126 175.800 0.019 0.000 1.110 136 F CA 0.130 58.137 58.000 0.010 0.000 1.355 136 F CB 0.780 39.742 39.000 -0.063 0.000 1.081 136 F HN 0.016 nan 8.300 nan 0.000 0.565 137 S N -1.364 114.413 115.700 0.128 0.000 3.082 137 S HA 0.352 4.819 4.470 -0.005 0.000 0.253 137 S C 0.736 175.362 174.600 0.044 0.000 0.961 137 S CA -0.217 58.035 58.200 0.087 0.000 1.129 137 S CB -0.554 62.691 63.200 0.075 0.000 1.083 137 S HN 0.150 nan 8.310 nan 0.000 0.605 138 G N 1.642 110.459 108.800 0.029 0.000 2.466 138 G HA2 0.489 4.446 3.960 -0.005 0.000 0.279 138 G HA3 0.489 4.446 3.960 -0.005 0.000 0.279 138 G C -0.589 174.324 174.900 0.020 0.000 1.410 138 G CA -0.095 45.012 45.100 0.012 0.000 1.065 138 G HN 0.843 nan 8.290 nan 0.000 0.547 139 L N -1.878 119.358 121.223 0.022 0.000 2.482 139 L HA 0.627 4.964 4.340 -0.005 0.000 0.263 139 L C -0.925 175.981 176.870 0.059 0.000 0.957 139 L CA -0.495 54.364 54.840 0.031 0.000 0.836 139 L CB 2.330 44.399 42.059 0.017 0.000 1.324 139 L HN 0.622 nan 8.230 nan 0.000 0.406 140 E N 2.270 122.511 120.200 0.068 0.000 2.266 140 E HA 0.558 4.905 4.350 -0.005 0.000 0.268 140 E C -1.766 174.927 176.600 0.154 0.000 0.879 140 E CA -0.744 55.707 56.400 0.086 0.000 0.762 140 E CB 2.049 31.759 29.700 0.017 0.000 1.199 140 E HN 0.814 nan 8.360 nan 0.000 0.422 141 H N -0.622 118.437 119.070 -0.017 0.000 3.012 141 H HA 0.462 5.015 4.556 -0.005 0.000 0.367 141 H C -1.301 174.019 175.328 -0.015 0.000 1.211 141 H CA -1.035 55.005 56.048 -0.015 0.000 1.139 141 H CB 1.631 31.387 29.762 -0.011 0.000 1.838 141 H HN 0.318 nan 8.280 nan 0.000 0.550 142 E N 2.094 122.255 120.200 -0.066 0.000 2.121 142 E HA 0.268 4.615 4.350 -0.005 0.000 0.255 142 E C -0.487 176.096 176.600 -0.028 0.000 0.906 142 E CA -0.357 55.976 56.400 -0.111 0.000 0.745 142 E CB 1.078 30.745 29.700 -0.056 0.000 1.155 142 E HN 0.670 nan 8.360 nan 0.000 0.424 143 S N 2.165 117.837 115.700 -0.046 0.000 2.475 143 S HA 0.054 4.521 4.470 -0.005 0.000 0.224 143 S C 0.375 174.988 174.600 0.023 0.000 1.042 143 S CA 0.080 58.325 58.200 0.074 0.000 0.935 143 S CB 0.774 64.103 63.200 0.215 0.000 0.801 143 S HN 0.503 nan 8.310 nan 0.000 0.509 144 V N 1.948 121.853 119.914 -0.015 0.000 2.513 144 V HA 0.630 4.747 4.120 -0.005 0.000 0.299 144 V C -3.215 172.864 176.094 -0.026 0.000 1.035 144 V CA -2.730 59.562 62.300 -0.013 0.000 0.889 144 V CB 1.326 33.142 31.823 -0.012 0.000 0.988 144 V HN -0.074 nan 8.190 nan 0.000 0.440 145 P HA 0.335 nan 4.420 nan 0.000 0.264 145 P C 0.863 178.147 177.300 -0.026 0.000 1.193 145 P CA 1.674 64.761 63.100 -0.021 0.000 0.763 145 P CB 0.799 32.491 31.700 -0.014 0.000 0.810 146 G N 1.277 110.058 108.800 -0.031 0.000 2.159 146 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.256 146 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.256 146 G C -0.139 174.735 174.900 -0.043 0.000 0.977 146 G CA -0.146 44.934 45.100 -0.033 0.000 0.652 146 G HN 0.541 nan 8.290 nan 0.000 0.531 147 V N 0.780 120.660 119.914 -0.058 0.000 2.447 147 V HA 0.577 4.694 4.120 -0.005 0.000 0.292 147 V C 0.133 176.155 176.094 -0.120 0.000 1.021 147 V CA -0.808 61.446 62.300 -0.077 0.000 0.850 147 V CB 1.904 33.683 31.823 -0.074 0.000 1.005 147 V HN 0.258 nan 8.190 nan 0.000 0.426 148 V N 4.363 124.209 119.914 -0.113 0.000 2.427 148 V HA 0.486 4.603 4.120 -0.005 0.000 0.286 148 V C -0.005 175.994 176.094 -0.159 0.000 1.034 148 V CA -0.440 61.773 62.300 -0.144 0.000 0.893 148 V CB 1.802 33.569 31.823 -0.093 0.000 0.982 148 V HN 0.917 nan 8.190 nan 0.000 0.452 149 E N 2.449 122.500 120.200 -0.248 0.000 2.210 149 E HA 0.542 4.889 4.350 -0.005 0.000 0.266 149 E C -1.065 175.512 176.600 -0.038 0.000 0.883 149 E CA -0.379 55.923 56.400 -0.164 0.000 0.761 149 E CB 1.721 31.279 29.700 -0.237 0.000 1.156 149 E HN 0.675 nan 8.360 nan 0.000 0.412 150 S N 3.704 119.401 115.700 -0.004 0.000 2.451 150 S HA 0.475 4.943 4.470 -0.005 0.000 0.301 150 S C -0.609 174.012 174.600 0.036 0.000 1.116 150 S CA -0.634 57.576 58.200 0.018 0.000 1.093 150 S CB 0.590 63.783 63.200 -0.012 0.000 1.017 150 S HN 0.407 nan 8.310 nan 0.000 0.482 151 L N 3.780 125.030 121.223 0.045 0.000 2.345 151 L HA 0.519 4.856 4.340 -0.005 0.000 0.274 151 L C -0.223 176.654 176.870 0.011 0.000 0.999 151 L CA -0.382 54.477 54.840 0.031 0.000 0.849 151 L CB 1.060 43.142 42.059 0.039 0.000 1.220 151 L HN 0.399 nan 8.230 nan 0.000 0.422 152 K N 2.453 122.852 120.400 -0.002 0.000 2.328 152 K HA 0.780 5.097 4.320 -0.005 0.000 0.246 152 K C -0.880 175.715 176.600 -0.009 0.000 0.955 152 K CA -0.841 55.437 56.287 -0.015 0.000 0.817 152 K CB 3.248 35.722 32.500 -0.043 0.000 1.208 152 K HN 0.348 nan 8.250 nan 0.000 0.432 153 V N -0.680 119.231 119.914 -0.006 0.000 2.715 153 V HA 0.724 4.841 4.120 -0.005 0.000 0.310 153 V C -0.860 175.238 176.094 0.006 0.000 1.054 153 V CA -0.998 61.305 62.300 0.005 0.000 0.928 153 V CB 1.657 33.488 31.823 0.013 0.000 1.007 153 V HN 0.855 nan 8.190 nan 0.000 0.437 154 M N 4.896 124.508 119.600 0.020 0.000 2.259 154 M HA 0.767 5.244 4.480 -0.005 0.000 0.304 154 M C -0.447 175.884 176.300 0.053 0.000 1.019 154 M CA 0.139 55.465 55.300 0.042 0.000 0.922 154 M CB 1.820 34.451 32.600 0.051 0.000 1.600 154 M HN 1.217 nan 8.290 nan 0.000 0.433 155 T N 1.320 115.910 114.554 0.059 0.000 2.907 155 T HA 0.491 4.838 4.350 -0.005 0.000 0.292 155 T C 0.641 175.370 174.700 0.049 0.000 1.043 155 T CA -0.785 61.343 62.100 0.046 0.000 1.003 155 T CB 1.687 70.573 68.868 0.030 0.000 1.084 155 T HN 0.957 nan 8.240 nan 0.000 0.483 156 R N 0.922 121.443 120.500 0.035 0.000 2.092 156 R HA 0.073 4.410 4.340 -0.005 0.000 0.231 156 R C -1.215 175.094 176.300 0.015 0.000 1.119 156 R CA 1.029 57.145 56.100 0.028 0.000 0.970 156 R CB -1.768 28.544 30.300 0.021 0.000 0.864 156 R HN 0.448 nan 8.270 nan 0.000 0.440 157 P HA -0.033 nan 4.420 nan 0.000 0.216 157 P C 0.608 177.890 177.300 -0.031 0.000 1.153 157 P CA 1.209 64.303 63.100 -0.011 0.000 0.844 157 P CB 0.050 31.742 31.700 -0.013 0.000 0.787 158 K N -0.781 119.608 120.400 -0.018 0.000 2.097 158 K HA -0.112 4.205 4.320 -0.005 0.000 0.206 158 K C 2.219 178.823 176.600 0.006 0.000 1.049 158 K CA 1.966 58.236 56.287 -0.029 0.000 0.933 158 K CB -1.308 31.199 32.500 0.013 0.000 0.717 158 K HN 0.186 nan 8.250 nan 0.000 0.442 159 T N -0.997 113.584 114.554 0.045 0.000 3.014 159 T HA -0.014 4.333 4.350 -0.005 0.000 0.263 159 T C 1.516 176.206 174.700 -0.017 0.000 1.078 159 T CA 0.797 62.928 62.100 0.051 0.000 1.135 159 T CB -0.058 68.876 68.868 0.110 0.000 0.895 159 T HN 0.206 nan 8.240 nan 0.000 0.480 160 E N 0.542 120.738 120.200 -0.006 0.000 2.051 160 E HA -0.095 4.252 4.350 -0.005 0.000 0.192 160 E C 2.636 179.256 176.600 0.034 0.000 0.991 160 E CA 0.846 57.254 56.400 0.013 0.000 0.799 160 E CB -0.095 29.615 29.700 0.016 0.000 0.748 160 E HN 0.436 nan 8.360 nan 0.000 0.449 161 R N 0.328 120.814 120.500 -0.022 0.000 2.094 161 R HA -0.187 4.150 4.340 -0.005 0.000 0.239 161 R C 2.431 178.795 176.300 0.108 0.000 1.137 161 R CA 1.296 57.361 56.100 -0.059 0.000 0.943 161 R CB -0.408 29.649 30.300 -0.404 0.000 0.850 161 R HN 0.143 nan 8.270 nan 0.000 0.433 162 I N 0.734 121.361 120.570 0.096 0.000 2.286 162 I HA -0.199 3.968 4.170 -0.005 0.000 0.248 162 I C 2.134 178.346 176.117 0.160 0.000 1.115 162 I CA 1.257 62.676 61.300 0.198 0.000 1.392 162 I CB -0.436 37.675 38.000 0.185 0.000 1.065 162 I HN 0.165 nan 8.210 nan 0.000 0.418 163 A N 0.432 123.291 122.820 0.065 0.000 1.865 163 A HA -0.235 4.082 4.320 -0.005 0.000 0.217 163 A C 2.474 180.152 177.584 0.157 0.000 1.191 163 A CA 1.879 53.942 52.037 0.043 0.000 0.623 163 A CB -0.661 18.390 19.000 0.084 0.000 0.826 163 A HN 0.427 nan 8.150 nan 0.000 0.444 164 R N -2.069 118.566 120.500 0.226 0.000 2.120 164 R HA -0.088 4.249 4.340 -0.005 0.000 0.234 164 R C 2.015 178.432 176.300 0.194 0.000 1.123 164 R CA 1.437 57.690 56.100 0.254 0.000 0.975 164 R CB -0.489 29.975 30.300 0.273 0.000 0.866 164 R HN 0.618 nan 8.270 nan 0.000 0.446 165 F N 1.490 121.510 119.950 0.116 0.000 2.134 165 F HA -0.186 4.338 4.527 -0.004 0.000 0.299 165 F C 2.298 178.115 175.800 0.030 0.000 1.097 165 F CA 1.526 59.591 58.000 0.108 0.000 1.264 165 F CB -0.222 38.878 39.000 0.166 0.000 1.001 165 F HN -0.026 nan 8.300 nan 0.000 0.479 166 A N -0.161 122.716 122.820 0.095 0.000 1.898 166 A HA -0.120 4.197 4.320 -0.005 0.000 0.216 166 A C 2.012 179.441 177.584 -0.259 0.000 1.181 166 A CA 1.578 53.548 52.037 -0.112 0.000 0.620 166 A CB -1.372 17.484 19.000 -0.240 0.000 0.819 166 A HN 0.419 nan 8.150 nan 0.000 0.442 167 F N 0.651 120.452 119.950 -0.248 0.000 2.163 167 F HA -0.094 4.430 4.527 -0.005 0.000 0.297 167 F C 2.040 177.595 175.800 -0.409 0.000 1.094 167 F CA 1.398 59.086 58.000 -0.520 0.000 1.290 167 F CB -0.509 37.704 39.000 -1.312 0.000 1.017 167 F HN 0.184 nan 8.300 nan 0.000 0.483 168 D N -0.594 119.718 120.400 -0.147 0.000 2.221 168 D HA -0.222 4.415 4.640 -0.005 0.000 0.204 168 D C 2.066 178.313 176.300 -0.087 0.000 0.982 168 D CA 1.126 55.107 54.000 -0.031 0.000 0.857 168 D CB -0.494 40.294 40.800 -0.021 0.000 0.934 168 D HN 0.258 nan 8.370 nan 0.000 0.475 169 F N 1.076 120.848 119.950 -0.297 0.000 2.219 169 F HA 0.062 4.586 4.527 -0.005 0.000 0.294 169 F C 2.251 178.052 175.800 0.002 0.000 1.086 169 F CA 0.985 58.860 58.000 -0.208 0.000 1.330 169 F CB -0.074 38.723 39.000 -0.337 0.000 1.047 169 F HN -0.087 nan 8.300 nan 0.000 0.495 170 A N 0.266 123.202 122.820 0.192 0.000 1.883 170 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 170 A C 2.120 179.743 177.584 0.066 0.000 1.186 170 A CA 2.083 54.211 52.037 0.151 0.000 0.624 170 A CB -0.817 18.269 19.000 0.144 0.000 0.822 170 A HN 0.350 nan 8.150 nan 0.000 0.444 171 K N -0.057 120.370 120.400 0.046 0.000 2.001 171 K HA -0.176 4.141 4.320 -0.005 0.000 0.214 171 K C 2.146 178.684 176.600 -0.103 0.000 1.050 171 K CA 2.153 58.453 56.287 0.022 0.000 0.934 171 K CB -0.242 32.306 32.500 0.081 0.000 0.718 171 K HN 0.458 nan 8.250 nan 0.000 0.443 172 K N -1.052 119.200 120.400 -0.247 0.000 2.147 172 K HA -0.140 4.177 4.320 -0.005 0.000 0.205 172 K C 0.724 176.932 176.600 -0.653 0.000 1.049 172 K CA 1.456 57.439 56.287 -0.507 0.000 0.936 172 K CB 0.055 32.097 32.500 -0.763 0.000 0.722 172 K HN 0.265 nan 8.250 nan 0.000 0.446 173 Y N 0.686 120.841 120.300 -0.241 0.000 2.658 173 Y HA 0.235 4.782 4.550 -0.005 0.000 0.276 173 Y C -0.217 175.634 175.900 -0.081 0.000 1.167 173 Y CA -0.634 57.348 58.100 -0.196 0.000 1.230 173 Y CB 0.266 38.535 38.460 -0.319 0.000 1.144 173 Y HN 0.058 nan 8.280 nan 0.000 0.529 174 N N 1.429 120.141 118.700 0.020 0.000 2.714 174 N HA -0.210 4.527 4.740 -0.005 0.000 0.252 174 N C -0.450 175.109 175.510 0.082 0.000 1.014 174 N CA 0.581 53.657 53.050 0.045 0.000 0.735 174 N CB -0.525 37.982 38.487 0.034 0.000 0.924 174 N HN 0.304 nan 8.380 nan 0.000 0.540 175 R N 0.538 121.102 120.500 0.106 0.000 2.457 175 R HA 0.303 4.640 4.340 -0.005 0.000 0.284 175 R C 1.359 177.729 176.300 0.118 0.000 1.024 175 R CA -0.086 56.089 56.100 0.125 0.000 1.025 175 R CB 0.744 31.142 30.300 0.163 0.000 1.063 175 R HN 0.133 nan 8.270 nan 0.000 0.493 176 K N -0.544 119.925 120.400 0.115 0.000 2.380 176 K HA 0.313 4.630 4.320 -0.005 0.000 0.198 176 K C -0.379 176.297 176.600 0.126 0.000 1.070 176 K CA 0.219 56.572 56.287 0.110 0.000 1.040 176 K CB 0.949 33.501 32.500 0.087 0.000 0.903 176 K HN 0.299 nan 8.250 nan 0.000 0.549 177 S N 0.619 116.399 115.700 0.135 0.000 2.532 177 S HA 0.447 4.914 4.470 -0.005 0.000 0.299 177 S C -1.153 173.532 174.600 0.142 0.000 1.105 177 S CA -0.675 57.611 58.200 0.145 0.000 1.018 177 S CB 2.070 65.353 63.200 0.137 0.000 1.021 177 S HN -0.167 nan 8.310 nan 0.000 0.483 178 V N 3.612 123.613 119.914 0.145 0.000 2.444 178 V HA 0.506 4.623 4.120 -0.005 0.000 0.294 178 V C -0.347 175.804 176.094 0.094 0.000 1.022 178 V CA -0.491 61.843 62.300 0.056 0.000 0.850 178 V CB 1.916 33.653 31.823 -0.144 0.000 0.992 178 V HN 0.900 nan 8.190 nan 0.000 0.426 179 T N 4.487 119.098 114.554 0.096 0.000 2.770 179 T HA 0.620 4.967 4.350 -0.005 0.000 0.283 179 T C 0.183 174.954 174.700 0.118 0.000 0.988 179 T CA -0.264 61.918 62.100 0.136 0.000 0.957 179 T CB 1.500 70.484 68.868 0.194 0.000 0.930 179 T HN 0.851 nan 8.240 nan 0.000 0.443 180 A N 3.439 126.360 122.820 0.169 0.000 2.409 180 A HA 0.561 4.878 4.320 -0.005 0.000 0.267 180 A C 0.113 177.894 177.584 0.328 0.000 1.127 180 A CA -0.432 51.773 52.037 0.279 0.000 0.795 180 A CB 0.105 19.272 19.000 0.279 0.000 1.061 180 A HN 0.700 nan 8.150 nan 0.000 0.502 181 V N 5.057 125.142 119.914 0.285 0.000 2.370 181 V HA 0.546 4.664 4.120 -0.005 0.000 0.279 181 V C 0.013 176.192 176.094 0.141 0.000 1.029 181 V CA -0.144 62.207 62.300 0.085 0.000 0.870 181 V CB 0.530 32.341 31.823 -0.020 0.000 0.984 181 V HN 1.211 nan 8.190 nan 0.000 0.451 182 H N 2.354 121.443 119.070 0.032 0.000 2.947 182 H HA 0.668 5.221 4.556 -0.005 0.000 0.290 182 H C -0.644 174.621 175.328 -0.105 0.000 1.430 182 H CA -1.197 54.877 56.048 0.042 0.000 1.189 182 H CB 1.779 31.648 29.762 0.178 0.000 1.875 182 H HN 0.261 nan 8.280 nan 0.000 0.568 183 K N -0.138 120.356 120.400 0.157 0.000 3.271 183 K HA 0.514 4.831 4.320 -0.005 0.000 0.192 183 K C 0.179 176.907 176.600 0.214 0.000 1.108 183 K CA 0.067 56.386 56.287 0.052 0.000 0.902 183 K CB 0.268 32.751 32.500 -0.028 0.000 0.889 183 K HN 0.654 nan 8.250 nan 0.000 0.520 184 A N 0.840 123.933 122.820 0.455 0.000 2.168 184 A HA -0.142 4.175 4.320 -0.005 0.000 0.215 184 A C 1.622 179.289 177.584 0.139 0.000 1.152 184 A CA 1.144 53.313 52.037 0.220 0.000 0.716 184 A CB -0.382 18.649 19.000 0.051 0.000 0.794 184 A HN 0.660 nan 8.150 nan 0.000 0.465 185 N N 0.650 119.430 118.700 0.133 0.000 2.244 185 N HA -0.119 4.618 4.740 -0.005 0.000 0.183 185 N C 1.343 176.883 175.510 0.050 0.000 1.016 185 N CA 1.931 55.026 53.050 0.075 0.000 0.866 185 N CB -0.390 38.126 38.487 0.049 0.000 0.980 185 N HN 0.564 nan 8.380 nan 0.000 0.430 186 I N -0.393 120.207 120.570 0.050 0.000 2.900 186 I HA 0.105 4.272 4.170 -0.005 0.000 0.251 186 I C 0.532 176.676 176.117 0.046 0.000 1.102 186 I CA 0.181 61.504 61.300 0.038 0.000 1.457 186 I CB -0.039 37.978 38.000 0.027 0.000 1.285 186 I HN -0.073 nan 8.210 nan 0.000 0.459 187 M N 2.682 122.319 119.600 0.062 0.000 3.436 187 M HA 0.131 4.608 4.480 -0.005 0.000 0.240 187 M C 0.917 177.255 176.300 0.064 0.000 1.469 187 M CA 0.457 55.794 55.300 0.062 0.000 1.622 187 M CB -0.623 32.022 32.600 0.076 0.000 1.098 187 M HN 0.173 nan 8.290 nan 0.000 0.568 188 K N -0.029 120.402 120.400 0.050 0.000 2.147 188 K HA -0.143 4.174 4.320 -0.005 0.000 0.205 188 K C 1.572 178.195 176.600 0.040 0.000 1.049 188 K CA 0.989 57.303 56.287 0.045 0.000 0.936 188 K CB 0.115 32.636 32.500 0.035 0.000 0.722 188 K HN 0.282 nan 8.250 nan 0.000 0.446 189 L N 0.210 121.457 121.223 0.039 0.000 2.062 189 L HA 0.038 4.375 4.340 -0.005 0.000 0.202 189 L C 2.344 179.243 176.870 0.048 0.000 1.079 189 L CA 1.811 56.673 54.840 0.037 0.000 0.755 189 L CB -1.041 41.037 42.059 0.031 0.000 0.913 189 L HN 0.175 nan 8.230 nan 0.000 0.445 190 G N -1.447 107.385 108.800 0.053 0.000 2.404 190 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.214 190 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.214 190 G C 1.081 176.040 174.900 0.099 0.000 1.189 190 G CA 0.803 45.942 45.100 0.065 0.000 0.789 190 G HN 0.357 nan 8.290 nan 0.000 0.533 191 D N 0.242 120.703 120.400 0.102 0.000 2.323 191 D HA 0.087 4.724 4.640 -0.005 0.000 0.209 191 D C 2.522 178.885 176.300 0.104 0.000 0.973 191 D CA 0.797 54.886 54.000 0.148 0.000 0.874 191 D CB -0.276 40.636 40.800 0.188 0.000 0.930 191 D HN 0.275 nan 8.370 nan 0.000 0.521 192 G N 0.885 109.719 108.800 0.057 0.000 2.421 192 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.216 192 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.216 192 G C 1.549 176.464 174.900 0.025 0.000 1.171 192 G CA 0.505 45.609 45.100 0.006 0.000 0.775 192 G HN 0.261 nan 8.290 nan 0.000 0.543 193 L N -0.318 120.944 121.223 0.065 0.000 2.013 193 L HA -0.033 4.305 4.340 -0.005 0.000 0.212 193 L C 2.472 179.397 176.870 0.091 0.000 1.073 193 L CA 1.921 56.803 54.840 0.070 0.000 0.753 193 L CB -0.659 41.450 42.059 0.083 0.000 0.890 193 L HN 0.230 nan 8.230 nan 0.000 0.432 194 F N 0.382 120.330 119.950 -0.003 0.000 2.051 194 F HA -0.247 4.277 4.527 -0.005 0.000 0.296 194 F C 2.848 178.645 175.800 -0.005 0.000 1.122 194 F CA 2.240 60.249 58.000 0.016 0.000 1.201 194 F CB -0.439 38.591 39.000 0.050 0.000 0.978 194 F HN 0.095 nan 8.300 nan 0.000 0.472 195 R N 0.420 120.976 120.500 0.094 0.000 2.096 195 R HA -0.225 4.112 4.340 -0.005 0.000 0.240 195 R C 1.969 178.226 176.300 -0.072 0.000 1.139 195 R CA 2.083 58.134 56.100 -0.083 0.000 0.952 195 R CB -0.566 29.479 30.300 -0.424 0.000 0.854 195 R HN 0.318 nan 8.270 nan 0.000 0.436 196 N N 0.725 119.393 118.700 -0.054 0.000 2.106 196 N HA -0.129 4.608 4.740 -0.005 0.000 0.188 196 N C 1.950 177.442 175.510 -0.029 0.000 1.029 196 N CA 1.519 54.552 53.050 -0.028 0.000 0.848 196 N CB -0.295 38.184 38.487 -0.013 0.000 1.007 196 N HN 0.293 nan 8.380 nan 0.000 0.423 197 I N 1.134 121.672 120.570 -0.055 0.000 2.226 197 I HA -0.216 3.951 4.170 -0.005 0.000 0.245 197 I C 1.863 177.954 176.117 -0.044 0.000 1.100 197 I CA 0.737 62.005 61.300 -0.053 0.000 1.374 197 I CB -0.150 37.805 38.000 -0.074 0.000 1.057 197 I HN 0.062 nan 8.210 nan 0.000 0.413 198 I N 0.748 121.248 120.570 -0.117 0.000 2.226 198 I HA -0.242 3.925 4.170 -0.005 0.000 0.245 198 I C 2.868 179.072 176.117 0.146 0.000 1.100 198 I CA 2.264 63.557 61.300 -0.010 0.000 1.374 198 I CB -1.719 36.194 38.000 -0.146 0.000 1.057 198 I HN 0.405 nan 8.210 nan 0.000 0.413 199 T N -1.626 112.973 114.554 0.075 0.000 2.904 199 T HA -0.100 4.247 4.350 -0.005 0.000 0.267 199 T C 1.633 176.363 174.700 0.050 0.000 1.059 199 T CA 0.969 63.123 62.100 0.091 0.000 1.137 199 T CB -0.286 68.623 68.868 0.067 0.000 0.879 199 T HN 0.387 nan 8.240 nan 0.000 0.467 200 E N 1.009 121.226 120.200 0.029 0.000 2.047 200 E HA 0.052 4.399 4.350 -0.005 0.000 0.191 200 E C 2.229 178.827 176.600 -0.004 0.000 0.987 200 E CA 1.131 57.536 56.400 0.009 0.000 0.799 200 E CB -0.239 29.465 29.700 0.006 0.000 0.752 200 E HN 0.477 nan 8.360 nan 0.000 0.449 201 I N 1.196 121.779 120.570 0.022 0.000 2.454 201 I HA -0.186 3.981 4.170 -0.005 0.000 0.254 201 I C 2.417 178.451 176.117 -0.139 0.000 1.156 201 I CA 1.079 62.392 61.300 0.021 0.000 1.433 201 I CB -0.662 37.419 38.000 0.135 0.000 1.082 201 I HN 0.194 nan 8.210 nan 0.000 0.432 202 G N 0.369 109.023 108.800 -0.243 0.000 2.414 202 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.215 202 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.215 202 G C 1.555 176.328 174.900 -0.211 0.000 1.188 202 G CA 0.371 45.173 45.100 -0.496 0.000 0.783 202 G HN 0.385 nan 8.290 nan 0.000 0.537 203 Q N -0.000 119.745 119.800 -0.091 0.000 2.123 203 Q HA 0.040 4.377 4.340 -0.005 0.000 0.199 203 Q C 2.566 178.527 176.000 -0.065 0.000 0.966 203 Q CA 1.116 56.887 55.803 -0.053 0.000 0.845 203 Q CB -0.016 28.710 28.738 -0.021 0.000 0.907 203 Q HN 0.402 nan 8.270 nan 0.000 0.439 204 K N 0.390 120.748 120.400 -0.069 0.000 2.137 204 K HA -0.056 4.261 4.320 -0.005 0.000 0.202 204 K C 1.487 178.010 176.600 -0.127 0.000 1.052 204 K CA 1.044 57.285 56.287 -0.076 0.000 0.961 204 K CB 0.248 32.715 32.500 -0.055 0.000 0.741 204 K HN 0.187 nan 8.250 nan 0.000 0.452 205 E N -0.893 119.205 120.200 -0.170 0.000 2.447 205 E HA 0.050 4.397 4.350 -0.005 0.000 0.204 205 E C -0.514 175.675 176.600 -0.684 0.000 0.977 205 E CA 0.180 56.355 56.400 -0.376 0.000 0.950 205 E CB 0.636 30.122 29.700 -0.357 0.000 0.975 205 E HN 0.212 nan 8.360 nan 0.000 0.496 206 Y N -0.193 119.953 120.300 -0.256 0.000 2.513 206 Y HA 0.246 4.793 4.550 -0.005 0.000 0.341 206 Y C -2.248 173.543 175.900 -0.182 0.000 1.075 206 Y CA -1.887 56.069 58.100 -0.239 0.000 1.190 206 Y CB 1.162 39.389 38.460 -0.389 0.000 1.111 206 Y HN 0.025 nan 8.280 nan 0.000 0.644 207 P HA -0.039 nan 4.420 nan 0.000 0.222 207 P C 0.772 178.083 177.300 0.018 0.000 1.153 207 P CA 1.217 64.306 63.100 -0.018 0.000 0.798 207 P CB 0.538 32.218 31.700 -0.034 0.000 0.796 208 D N -0.579 119.841 120.400 0.034 0.000 2.378 208 D HA -0.000 4.637 4.640 -0.005 0.000 0.222 208 D C 0.661 177.010 176.300 0.082 0.000 0.980 208 D CA 0.760 54.791 54.000 0.051 0.000 0.907 208 D CB -0.169 40.660 40.800 0.049 0.000 0.899 208 D HN 0.268 nan 8.370 nan 0.000 0.527 209 I N 1.062 121.695 120.570 0.106 0.000 2.404 209 I HA 0.109 4.276 4.170 -0.005 0.000 0.293 209 I C -0.338 175.869 176.117 0.151 0.000 0.992 209 I CA -0.964 60.428 61.300 0.154 0.000 1.149 209 I CB 1.785 39.933 38.000 0.246 0.000 1.315 209 I HN -0.395 nan 8.210 nan 0.000 0.446 210 D N 5.969 126.458 120.400 0.148 0.000 2.358 210 D HA 0.205 4.842 4.640 -0.005 0.000 0.258 210 D C -0.219 176.196 176.300 0.192 0.000 1.223 210 D CA 0.143 54.226 54.000 0.139 0.000 0.886 210 D CB 1.064 41.931 40.800 0.112 0.000 1.120 210 D HN 0.037 nan 8.370 nan 0.000 0.482 211 V N 1.861 121.890 119.914 0.191 0.000 2.743 211 V HA 0.703 4.820 4.120 -0.005 0.000 0.301 211 V C 0.545 176.739 176.094 0.167 0.000 1.057 211 V CA -0.551 61.886 62.300 0.229 0.000 1.006 211 V CB 1.446 33.412 31.823 0.238 0.000 1.024 211 V HN 0.721 nan 8.190 nan 0.000 0.473 212 S N 1.662 117.465 115.700 0.171 0.000 2.672 212 S HA 0.779 5.246 4.470 -0.005 0.000 0.271 212 S C -0.941 173.767 174.600 0.179 0.000 1.171 212 S CA -0.895 57.398 58.200 0.155 0.000 0.817 212 S CB 1.877 65.165 63.200 0.147 0.000 1.150 212 S HN 0.680 nan 8.310 nan 0.000 0.478 213 S N 0.150 115.964 115.700 0.190 0.000 2.569 213 S HA 0.827 5.294 4.470 -0.005 0.000 0.280 213 S C -1.314 173.400 174.600 0.191 0.000 1.111 213 S CA -0.712 57.643 58.200 0.257 0.000 0.887 213 S CB 1.574 64.981 63.200 0.345 0.000 1.095 213 S HN 0.865 nan 8.310 nan 0.000 0.476 214 I N 1.802 122.427 120.570 0.091 0.000 2.722 214 I HA 0.470 4.637 4.170 -0.005 0.000 0.292 214 I C -1.587 174.317 176.117 -0.356 0.000 1.267 214 I CA -0.964 60.312 61.300 -0.040 0.000 1.036 214 I CB 1.137 39.176 38.000 0.064 0.000 1.281 214 I HN 0.667 nan 8.210 nan 0.000 0.423 215 I N 7.112 127.488 120.570 -0.324 0.000 2.634 215 I HA 0.043 4.210 4.170 -0.005 0.000 0.284 215 I C 1.222 177.138 176.117 -0.336 0.000 1.124 215 I CA 0.171 61.219 61.300 -0.420 0.000 1.417 215 I CB 1.541 39.416 38.000 -0.208 0.000 1.396 215 I HN 0.507 nan 8.210 nan 0.000 0.571 216 V N 5.294 124.952 119.914 -0.428 0.000 2.407 216 V HA -0.276 3.841 4.120 -0.005 0.000 0.248 216 V C 1.884 177.804 176.094 -0.290 0.000 1.055 216 V CA 2.650 64.691 62.300 -0.431 0.000 1.049 216 V CB -0.563 30.780 31.823 -0.800 0.000 0.662 216 V HN 1.047 nan 8.190 nan 0.000 0.455 217 D N -0.466 119.790 120.400 -0.241 0.000 2.117 217 D HA -0.260 4.378 4.640 -0.005 0.000 0.197 217 D C 2.046 178.285 176.300 -0.101 0.000 0.987 217 D CA 1.917 55.827 54.000 -0.151 0.000 0.829 217 D CB -1.161 39.568 40.800 -0.118 0.000 0.961 217 D HN 0.602 nan 8.370 nan 0.000 0.460 218 N N 0.545 119.191 118.700 -0.090 0.000 2.149 218 N HA -0.176 4.561 4.740 -0.005 0.000 0.188 218 N C 1.762 177.269 175.510 -0.006 0.000 1.019 218 N CA 1.317 54.344 53.050 -0.038 0.000 0.857 218 N CB -0.082 38.390 38.487 -0.025 0.000 0.997 218 N HN 0.274 nan 8.380 nan 0.000 0.426 219 A N 0.103 122.889 122.820 -0.057 0.000 1.968 219 A HA -0.018 4.299 4.320 -0.005 0.000 0.217 219 A C 2.419 179.955 177.584 -0.080 0.000 1.169 219 A CA 1.179 53.180 52.037 -0.060 0.000 0.638 219 A CB -0.435 18.436 19.000 -0.214 0.000 0.812 219 A HN 0.331 nan 8.150 nan 0.000 0.446 220 S N -0.669 114.973 115.700 -0.097 0.000 2.348 220 S HA -0.191 4.276 4.470 -0.005 0.000 0.221 220 S C 2.064 176.646 174.600 -0.030 0.000 1.033 220 S CA 1.667 59.820 58.200 -0.079 0.000 1.010 220 S CB -0.400 62.749 63.200 -0.084 0.000 0.891 220 S HN 0.651 nan 8.310 nan 0.000 0.442 221 M N 0.971 120.562 119.600 -0.015 0.000 2.065 221 M HA -0.218 4.259 4.480 -0.005 0.000 0.259 221 M C 2.254 178.578 176.300 0.041 0.000 1.069 221 M CA 1.688 56.991 55.300 0.004 0.000 1.110 221 M CB -0.230 32.370 32.600 0.001 0.000 1.328 221 M HN 0.165 nan 8.290 nan 0.000 0.405 222 Q N 0.027 119.882 119.800 0.092 0.000 2.170 222 Q HA -0.077 4.261 4.340 -0.005 0.000 0.203 222 Q C 1.832 177.978 176.000 0.243 0.000 0.976 222 Q CA 2.178 58.081 55.803 0.166 0.000 0.858 222 Q CB -0.387 28.529 28.738 0.296 0.000 0.907 222 Q HN 0.660 nan 8.270 nan 0.000 0.433 223 A N -0.658 122.297 122.820 0.224 0.000 1.929 223 A HA -0.073 4.244 4.320 -0.005 0.000 0.216 223 A C 2.021 179.630 177.584 0.042 0.000 1.176 223 A CA 1.419 53.555 52.037 0.164 0.000 0.628 223 A CB -0.610 18.375 19.000 -0.025 0.000 0.816 223 A HN 0.339 nan 8.150 nan 0.000 0.444 224 V N -3.475 116.444 119.914 0.010 0.000 2.951 224 V HA 0.271 4.388 4.120 -0.005 0.000 0.255 224 V C 2.132 178.224 176.094 -0.004 0.000 1.088 224 V CA 1.459 63.751 62.300 -0.014 0.000 1.109 224 V CB -0.613 31.197 31.823 -0.022 0.000 0.724 224 V HN 0.435 nan 8.190 nan 0.000 0.471 225 A N 0.829 123.657 122.820 0.013 0.000 1.920 225 A HA 0.319 4.636 4.320 -0.005 0.000 0.209 225 A C 1.444 179.036 177.584 0.013 0.000 1.229 225 A CA 0.560 52.603 52.037 0.011 0.000 0.671 225 A CB 0.138 19.145 19.000 0.011 0.000 0.886 225 A HN 0.594 nan 8.150 nan 0.000 0.461 226 K N -0.393 120.013 120.400 0.009 0.000 3.098 226 K HA 0.266 4.583 4.320 -0.005 0.000 0.170 226 K C -2.598 173.969 176.600 -0.055 0.000 1.106 226 K CA -1.433 54.850 56.287 -0.006 0.000 0.864 226 K CB 1.534 34.018 32.500 -0.026 0.000 1.047 226 K HN 0.044 nan 8.250 nan 0.000 0.609 227 P HA -0.150 nan 4.420 nan 0.000 0.223 227 P C 0.464 177.694 177.300 -0.117 0.000 1.144 227 P CA 1.215 64.282 63.100 -0.054 0.000 0.783 227 P CB 0.094 31.675 31.700 -0.198 0.000 0.771 228 H N -0.726 118.331 119.070 -0.021 0.000 2.529 228 H HA -0.046 4.507 4.556 -0.005 0.000 0.277 228 H C 2.164 177.445 175.328 -0.079 0.000 0.999 228 H CA 0.871 56.907 56.048 -0.020 0.000 1.256 228 H CB -0.341 29.410 29.762 -0.018 0.000 1.402 228 H HN 0.334 nan 8.280 nan 0.000 0.566 229 Q N 0.451 120.160 119.800 -0.152 0.000 2.369 229 Q HA -0.051 4.286 4.340 -0.005 0.000 0.206 229 Q C -0.303 175.508 176.000 -0.316 0.000 0.963 229 Q CA 0.544 56.169 55.803 -0.296 0.000 0.894 229 Q CB 0.086 28.529 28.738 -0.493 0.000 0.965 229 Q HN 0.339 nan 8.270 nan 0.000 0.475 230 F N 0.542 120.520 119.950 0.046 0.000 2.399 230 F HA 0.274 4.798 4.527 -0.005 0.000 0.328 230 F C 0.832 176.670 175.800 0.063 0.000 1.084 230 F CA -0.932 57.095 58.000 0.044 0.000 1.053 230 F CB 1.378 40.390 39.000 0.021 0.000 1.209 230 F HN -0.062 nan 8.300 nan 0.000 0.502 231 D N 0.267 120.842 120.400 0.291 0.000 3.040 231 D HA 0.155 4.792 4.640 -0.005 0.000 0.221 231 D C -0.752 175.658 176.300 0.184 0.000 1.515 231 D CA 0.584 54.705 54.000 0.202 0.000 1.379 231 D CB 0.447 41.347 40.800 0.166 0.000 0.992 231 D HN 0.083 nan 8.370 nan 0.000 0.234 232 V N 2.864 122.871 119.914 0.155 0.000 2.370 232 V HA 0.387 4.504 4.120 -0.005 0.000 0.283 232 V C -0.088 176.048 176.094 0.070 0.000 1.023 232 V CA -0.520 61.848 62.300 0.112 0.000 0.857 232 V CB 1.327 33.208 31.823 0.096 0.000 0.985 232 V HN 0.172 nan 8.190 nan 0.000 0.443 233 L N 5.913 127.161 121.223 0.042 0.000 2.275 233 L HA 0.592 4.929 4.340 -0.005 0.000 0.288 233 L C -0.513 176.372 176.870 0.026 0.000 1.046 233 L CA -0.652 54.190 54.840 0.003 0.000 0.805 233 L CB 1.716 43.730 42.059 -0.076 0.000 1.193 233 L HN 0.363 nan 8.230 nan 0.000 0.426 234 V N 1.681 121.630 119.914 0.059 0.000 2.417 234 V HA 0.679 4.796 4.120 -0.005 0.000 0.291 234 V C 0.175 176.435 176.094 0.277 0.000 1.024 234 V CA -0.449 61.928 62.300 0.128 0.000 0.861 234 V CB 1.505 33.378 31.823 0.083 0.000 0.985 234 V HN 0.907 nan 8.190 nan 0.000 0.436 235 T N 3.049 117.750 114.554 0.245 0.000 2.894 235 T HA 0.668 5.015 4.350 -0.005 0.000 0.309 235 T C -3.149 171.522 174.700 -0.048 0.000 1.208 235 T CA -2.197 59.975 62.100 0.120 0.000 1.016 235 T CB 2.532 71.450 68.868 0.083 0.000 1.192 235 T HN 0.354 nan 8.240 nan 0.000 0.491 236 P HA 0.122 nan 4.420 nan 0.000 0.271 236 P C 1.278 178.396 177.300 -0.304 0.000 1.238 236 P CA -0.198 62.626 63.100 -0.460 0.000 0.794 236 P CB 0.362 31.625 31.700 -0.729 0.000 0.959 237 S N 0.962 116.516 115.700 -0.243 0.000 2.374 237 S HA -0.240 4.227 4.470 -0.005 0.000 0.227 237 S C 1.697 176.095 174.600 -0.338 0.000 1.037 237 S CA 1.689 59.774 58.200 -0.192 0.000 1.024 237 S CB -1.261 61.749 63.200 -0.317 0.000 0.861 237 S HN 0.470 nan 8.310 nan 0.000 0.456 238 M N -0.283 118.987 119.600 -0.550 0.000 2.374 238 M HA 0.067 4.544 4.480 -0.005 0.000 0.264 238 M C 1.058 177.144 176.300 -0.356 0.000 1.067 238 M CA 1.454 56.434 55.300 -0.533 0.000 1.103 238 M CB -1.535 30.698 32.600 -0.611 0.000 1.402 238 M HN 0.354 nan 8.290 nan 0.000 0.444 239 Y N 0.628 120.853 120.300 -0.125 0.000 2.449 239 Y HA 0.495 5.042 4.550 -0.005 0.000 0.254 239 Y C 2.510 178.363 175.900 -0.079 0.000 1.140 239 Y CA -0.148 57.888 58.100 -0.106 0.000 1.272 239 Y CB -1.186 37.197 38.460 -0.127 0.000 1.114 239 Y HN 0.262 nan 8.280 nan 0.000 0.525 240 G N -0.685 108.133 108.800 0.029 0.000 2.408 240 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.215 240 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.215 240 G C 1.783 176.712 174.900 0.048 0.000 1.156 240 G CA 1.295 46.419 45.100 0.041 0.000 0.793 240 G HN 0.271 nan 8.290 nan 0.000 0.535 241 T N 1.126 115.705 114.554 0.040 0.000 2.746 241 T HA -0.059 4.288 4.350 -0.005 0.000 0.267 241 T C 2.388 177.106 174.700 0.031 0.000 1.039 241 T CA 0.977 63.105 62.100 0.047 0.000 1.142 241 T CB -0.174 68.720 68.868 0.043 0.000 0.866 241 T HN 0.230 nan 8.240 nan 0.000 0.444 242 I N 0.573 121.156 120.570 0.023 0.000 2.113 242 I HA -0.140 4.027 4.170 -0.005 0.000 0.238 242 I C 2.277 178.369 176.117 -0.041 0.000 1.070 242 I CA 1.200 62.499 61.300 -0.002 0.000 1.332 242 I CB -0.341 37.664 38.000 0.008 0.000 1.044 242 I HN 0.204 nan 8.210 nan 0.000 0.402 243 L N 0.351 121.546 121.223 -0.047 0.000 2.081 243 L HA -0.201 4.136 4.340 -0.005 0.000 0.212 243 L C 2.611 179.382 176.870 -0.165 0.000 1.080 243 L CA 1.651 56.422 54.840 -0.114 0.000 0.754 243 L CB -1.243 40.753 42.059 -0.105 0.000 0.893 243 L HN 0.383 nan 8.230 nan 0.000 0.433 244 G N -0.531 108.239 108.800 -0.050 0.000 2.422 244 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.218 244 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.218 244 G C 1.420 176.275 174.900 -0.075 0.000 1.140 244 G CA 0.482 45.604 45.100 0.037 0.000 0.775 244 G HN 0.326 nan 8.290 nan 0.000 0.545 245 N N 0.315 118.982 118.700 -0.056 0.000 2.354 245 N HA 0.051 4.788 4.740 -0.005 0.000 0.179 245 N C 2.205 177.643 175.510 -0.120 0.000 1.021 245 N CA 0.319 53.339 53.050 -0.050 0.000 0.887 245 N CB 0.076 38.557 38.487 -0.011 0.000 0.974 245 N HN 0.325 nan 8.380 nan 0.000 0.437 246 I N 0.781 121.248 120.570 -0.172 0.000 2.179 246 I HA -0.158 4.009 4.170 -0.005 0.000 0.242 246 I C 2.499 178.434 176.117 -0.303 0.000 1.088 246 I CA 1.156 62.342 61.300 -0.190 0.000 1.357 246 I CB -0.618 37.278 38.000 -0.174 0.000 1.051 246 I HN 0.100 nan 8.210 nan 0.000 0.409 247 G N 0.620 109.068 108.800 -0.587 0.000 2.476 247 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.218 247 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.218 247 G C 1.842 176.368 174.900 -0.622 0.000 1.164 247 G CA 1.012 45.445 45.100 -1.112 0.000 0.768 247 G HN 0.506 nan 8.290 nan 0.000 0.560 248 A N 1.138 123.790 122.820 -0.280 0.000 1.873 248 A HA 0.283 4.600 4.320 -0.005 0.000 0.215 248 A C 2.869 180.457 177.584 0.007 0.000 1.186 248 A CA 2.372 54.458 52.037 0.081 0.000 0.616 248 A CB -0.939 18.139 19.000 0.129 0.000 0.823 248 A HN 0.885 nan 8.150 nan 0.000 0.442 249 A N -0.498 122.294 122.820 -0.047 0.000 1.883 249 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 249 A C 1.966 179.529 177.584 -0.034 0.000 1.186 249 A CA 1.835 53.850 52.037 -0.036 0.000 0.624 249 A CB -0.669 18.304 19.000 -0.046 0.000 0.822 249 A HN 0.404 nan 8.150 nan 0.000 0.444 250 L N -0.313 120.870 121.223 -0.067 0.000 2.129 250 L HA -0.188 4.149 4.340 -0.005 0.000 0.212 250 L C 2.158 179.024 176.870 -0.006 0.000 1.087 250 L CA 2.078 56.887 54.840 -0.051 0.000 0.757 250 L CB -0.776 41.226 42.059 -0.095 0.000 0.896 250 L HN 0.726 nan 8.230 nan 0.000 0.434 251 I N -5.125 115.462 120.570 0.028 0.000 4.018 251 I HA 0.506 4.673 4.170 -0.005 0.000 0.337 251 I C 1.192 177.340 176.117 0.051 0.000 1.327 251 I CA 0.521 61.859 61.300 0.064 0.000 1.100 251 I CB 0.159 38.234 38.000 0.126 0.000 1.025 251 I HN 0.155 nan 8.210 nan 0.000 0.396 252 G N 0.483 109.301 108.800 0.029 0.000 2.143 252 G HA2 0.215 4.172 3.960 -0.005 0.000 0.175 252 G HA3 0.215 4.172 3.960 -0.005 0.000 0.175 252 G C 0.474 175.375 174.900 0.002 0.000 1.004 252 G CA -0.286 44.823 45.100 0.014 0.000 0.671 252 G HN 1.486 nan 8.290 nan 0.000 0.512 253 G N -1.280 107.525 108.800 0.009 0.000 2.515 253 G HA2 0.361 4.318 3.960 -0.005 0.000 0.686 253 G HA3 0.361 4.318 3.960 -0.005 0.000 0.686 253 G C -1.219 173.667 174.900 -0.022 0.000 1.274 253 G CA 0.148 45.241 45.100 -0.012 0.000 0.874 253 G HN 0.473 nan 8.290 nan 0.000 0.631 254 P HA -0.003 nan 4.420 nan 0.000 0.219 254 P C 1.985 179.108 177.300 -0.294 0.000 1.146 254 P CA 1.876 64.901 63.100 -0.125 0.000 0.808 254 P CB -0.055 31.552 31.700 -0.156 0.000 0.779 255 G N -0.738 107.868 108.800 -0.323 0.000 2.586 255 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.215 255 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.215 255 G C 1.061 175.898 174.900 -0.105 0.000 1.128 255 G CA 0.405 45.322 45.100 -0.305 0.000 0.774 255 G HN 0.292 nan 8.290 nan 0.000 0.543 256 L N 0.221 121.413 121.223 -0.052 0.000 2.906 256 L HA 0.287 4.624 4.340 -0.005 0.000 0.255 256 L C -0.278 176.609 176.870 0.028 0.000 1.166 256 L CA -0.220 54.630 54.840 0.016 0.000 0.977 256 L CB 1.201 43.285 42.059 0.042 0.000 1.313 256 L HN -0.131 nan 8.230 nan 0.000 0.549 257 V N 1.148 121.059 119.914 -0.005 0.000 2.311 257 V HA 0.534 4.651 4.120 -0.005 0.000 0.275 257 V C 0.714 176.760 176.094 -0.080 0.000 1.022 257 V CA -0.692 61.566 62.300 -0.070 0.000 0.830 257 V CB 1.028 32.805 31.823 -0.076 0.000 1.012 257 V HN 0.223 nan 8.190 nan 0.000 0.452 258 A N 4.037 126.810 122.820 -0.078 0.000 2.366 258 A HA 0.848 5.165 4.320 -0.005 0.000 0.249 258 A C 0.614 178.152 177.584 -0.077 0.000 1.084 258 A CA 0.427 52.445 52.037 -0.032 0.000 0.794 258 A CB 0.641 19.649 19.000 0.013 0.000 1.034 258 A HN 1.193 nan 8.150 nan 0.000 0.491 259 G N -1.689 107.104 108.800 -0.012 0.000 2.698 259 G HA2 0.774 4.731 3.960 -0.005 0.000 0.293 259 G HA3 0.774 4.731 3.960 -0.005 0.000 0.293 259 G C -1.002 173.882 174.900 -0.027 0.000 1.437 259 G CA 0.182 45.253 45.100 -0.048 0.000 0.852 259 G HN 1.863 nan 8.290 nan 0.000 0.499 260 A N 0.623 123.358 122.820 -0.141 0.000 2.594 260 A HA 0.843 5.160 4.320 -0.005 0.000 0.295 260 A C -1.342 175.898 177.584 -0.574 0.000 1.071 260 A CA -0.892 50.856 52.037 -0.482 0.000 0.685 260 A CB 1.776 20.481 19.000 -0.492 0.000 1.285 260 A HN 0.566 nan 8.150 nan 0.000 0.405 261 N N 0.613 118.766 118.700 -0.911 0.000 2.399 261 N HA 0.630 5.367 4.740 -0.005 0.000 0.284 261 N C -1.878 173.100 175.510 -0.886 0.000 1.025 261 N CA 0.087 52.729 53.050 -0.679 0.000 0.885 261 N CB 1.574 39.780 38.487 -0.468 0.000 1.339 261 N HN 0.471 nan 8.380 nan 0.000 0.487 262 F N 0.088 119.753 119.950 -0.475 0.000 2.522 262 F HA 0.676 5.200 4.527 -0.005 0.000 0.324 262 F C 1.135 176.606 175.800 -0.548 0.000 1.077 262 F CA -0.583 57.162 58.000 -0.425 0.000 0.944 262 F CB 2.071 40.899 39.000 -0.286 0.000 1.175 262 F HN 0.363 nan 8.300 nan 0.000 0.468 263 G N 0.956 109.699 108.800 -0.095 0.000 3.108 263 G HA2 0.349 4.306 3.960 -0.005 0.000 0.268 263 G HA3 0.349 4.306 3.960 -0.005 0.000 0.268 263 G C 0.251 175.230 174.900 0.132 0.000 1.361 263 G CA -0.765 44.305 45.100 -0.050 0.000 1.047 263 G HN 0.638 nan 8.290 nan 0.000 0.540 264 R N -0.935 119.723 120.500 0.263 0.000 2.075 264 R HA -0.044 4.293 4.340 -0.005 0.000 0.232 264 R C 0.928 177.267 176.300 0.065 0.000 1.126 264 R CA 1.909 58.135 56.100 0.209 0.000 0.963 264 R CB -0.033 30.384 30.300 0.195 0.000 0.858 264 R HN 0.471 nan 8.270 nan 0.000 0.435 265 D N -1.519 118.820 120.400 -0.102 0.000 2.389 265 D HA 0.061 4.698 4.640 -0.005 0.000 0.206 265 D C -0.491 175.445 176.300 -0.607 0.000 1.055 265 D CA 0.484 54.225 54.000 -0.431 0.000 0.856 265 D CB 0.493 40.833 40.800 -0.768 0.000 0.957 265 D HN 0.143 nan 8.370 nan 0.000 0.509 266 Y N 0.025 120.371 120.300 0.078 0.000 2.545 266 Y HA 0.632 5.179 4.550 -0.004 0.000 0.348 266 Y C -0.199 175.671 175.900 -0.050 0.000 1.002 266 Y CA -1.384 56.729 58.100 0.021 0.000 1.039 266 Y CB 2.092 40.538 38.460 -0.024 0.000 1.271 266 Y HN -0.242 nan 8.280 nan 0.000 0.467 267 A N 1.289 124.123 122.820 0.025 0.000 2.455 267 A HA 0.824 5.141 4.320 -0.005 0.000 0.300 267 A C -1.960 175.391 177.584 -0.389 0.000 1.040 267 A CA -0.689 51.120 52.037 -0.380 0.000 0.697 267 A CB 1.313 20.004 19.000 -0.516 0.000 1.265 267 A HN 0.487 nan 8.150 nan 0.000 0.407 268 V N 2.553 122.069 119.914 -0.662 0.000 2.525 268 V HA 0.501 4.618 4.120 -0.005 0.000 0.299 268 V C -1.215 174.489 176.094 -0.650 0.000 1.034 268 V CA -0.287 61.757 62.300 -0.425 0.000 0.863 268 V CB 1.256 32.917 31.823 -0.270 0.000 0.999 268 V HN 0.746 nan 8.190 nan 0.000 0.423 269 F N 3.514 123.339 119.950 -0.207 0.000 2.421 269 F HA 0.752 5.276 4.527 -0.005 0.000 0.337 269 F C 0.391 176.112 175.800 -0.132 0.000 1.105 269 F CA -0.275 57.617 58.000 -0.179 0.000 1.049 269 F CB 1.667 40.594 39.000 -0.123 0.000 1.139 269 F HN 0.674 nan 8.300 nan 0.000 0.479 270 E N 2.455 122.667 120.200 0.020 0.000 2.401 270 E HA 0.367 4.714 4.350 -0.005 0.000 0.283 270 E C -3.297 173.293 176.600 -0.016 0.000 1.053 270 E CA -2.402 53.984 56.400 -0.024 0.000 0.842 270 E CB 1.754 31.411 29.700 -0.071 0.000 1.222 270 E HN 0.091 nan 8.360 nan 0.000 0.429 271 P HA 0.029 nan 4.420 nan 0.000 0.261 271 P C 0.725 178.032 177.300 0.012 0.000 1.173 271 P CA 0.722 63.852 63.100 0.049 0.000 0.760 271 P CB 0.674 32.476 31.700 0.170 0.000 0.783 272 G N 1.685 110.466 108.800 -0.032 0.000 2.598 272 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.215 272 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.215 272 G C 1.178 176.075 174.900 -0.005 0.000 1.131 272 G CA 0.318 45.373 45.100 -0.075 0.000 0.785 272 G HN 0.464 nan 8.290 nan 0.000 0.539 273 S N -0.735 114.992 115.700 0.044 0.000 2.559 273 S HA 0.234 4.701 4.470 -0.005 0.000 0.226 273 S C 1.160 175.809 174.600 0.080 0.000 1.000 273 S CA -0.412 57.840 58.200 0.087 0.000 0.948 273 S CB 0.341 63.604 63.200 0.106 0.000 0.870 273 S HN 0.294 nan 8.310 nan 0.000 0.497 274 R N 1.148 121.697 120.500 0.082 0.000 3.875 274 R HA -0.166 4.171 4.340 -0.005 0.000 0.321 274 R C -0.304 176.063 176.300 0.112 0.000 1.196 274 R CA 0.749 56.881 56.100 0.054 0.000 0.868 274 R CB -3.109 27.201 30.300 0.016 0.000 1.333 274 R HN 0.607 nan 8.270 nan 0.000 0.522 275 H N -2.516 116.552 119.070 -0.002 0.000 2.713 275 H HA -0.192 4.361 4.556 -0.005 0.000 0.311 275 H C 0.674 176.060 175.328 0.096 0.000 1.175 275 H CA 0.631 56.717 56.048 0.064 0.000 1.143 275 H CB -1.722 28.132 29.762 0.153 0.000 1.434 275 H HN 0.314 nan 8.280 nan 0.000 0.418 282 G N 0.530 109.300 108.800 -0.050 0.000 2.588 282 G HA2 0.314 4.271 3.960 -0.005 0.000 0.281 282 G HA3 0.314 4.271 3.960 -0.005 0.000 0.281 282 G C -0.320 174.555 174.900 -0.042 0.000 1.236 282 G CA -0.237 44.840 45.100 -0.038 0.000 0.969 282 G HN 0.185 nan 8.290 nan 0.000 0.504 283 Q N 0.324 120.105 119.800 -0.033 0.000 2.288 283 Q HA 0.114 4.451 4.340 -0.005 0.000 0.254 283 Q C 0.733 176.718 176.000 -0.026 0.000 0.932 283 Q CA -0.170 55.614 55.803 -0.032 0.000 0.902 283 Q CB 0.750 29.473 28.738 -0.025 0.000 1.203 283 Q HN 0.831 nan 8.270 nan 0.000 0.415 284 N N 0.822 119.505 118.700 -0.028 0.000 2.721 284 N HA -0.229 4.508 4.740 -0.005 0.000 0.249 284 N C 0.257 175.761 175.510 -0.009 0.000 1.072 284 N CA 0.516 53.557 53.050 -0.015 0.000 0.710 284 N CB -0.357 38.127 38.487 -0.005 0.000 0.993 284 N HN 0.453 nan 8.380 nan 0.000 0.547 285 V N -3.634 116.268 119.914 -0.020 0.000 3.604 285 V HA 0.565 4.682 4.120 -0.005 0.000 0.277 285 V C 1.006 177.086 176.094 -0.025 0.000 1.399 285 V CA 0.634 62.921 62.300 -0.021 0.000 1.034 285 V CB 0.458 32.265 31.823 -0.027 0.000 0.824 285 V HN 0.389 nan 8.190 nan 0.000 0.439 286 A N 1.993 124.802 122.820 -0.018 0.000 2.445 286 A HA 0.400 4.717 4.320 -0.005 0.000 0.242 286 A C 0.309 177.900 177.584 0.012 0.000 1.075 286 A CA 0.062 52.102 52.037 0.004 0.000 0.777 286 A CB -0.117 18.890 19.000 0.011 0.000 1.013 286 A HN 0.461 nan 8.150 nan 0.000 0.493 287 N N 1.562 120.273 118.700 0.019 0.000 2.420 287 N HA 0.277 5.014 4.740 -0.005 0.000 0.262 287 N C -2.050 173.520 175.510 0.100 0.000 1.144 287 N CA -1.916 51.121 53.050 -0.021 0.000 0.952 287 N CB 1.092 39.526 38.487 -0.087 0.000 1.081 287 N HN 0.244 nan 8.380 nan 0.000 0.480 288 P HA 0.127 nan 4.420 nan 0.000 0.255 288 P C 0.840 178.242 177.300 0.169 0.000 1.248 288 P CA 0.252 63.442 63.100 0.150 0.000 0.807 288 P CB 0.369 32.168 31.700 0.165 0.000 1.150 289 T N 0.276 114.943 114.554 0.189 0.000 2.665 289 T HA -0.198 4.149 4.350 -0.005 0.000 0.268 289 T C 1.928 176.690 174.700 0.104 0.000 1.035 289 T CA 2.028 64.232 62.100 0.174 0.000 1.151 289 T CB -0.814 68.136 68.868 0.137 0.000 0.862 289 T HN 0.100 nan 8.240 nan 0.000 0.438 290 A N 1.227 124.110 122.820 0.105 0.000 1.883 290 A HA -0.129 4.188 4.320 -0.005 0.000 0.217 290 A C 2.264 179.898 177.584 0.082 0.000 1.186 290 A CA 2.093 54.187 52.037 0.095 0.000 0.624 290 A CB -0.715 18.367 19.000 0.137 0.000 0.822 290 A HN 0.414 nan 8.150 nan 0.000 0.444 291 M N -0.061 119.589 119.600 0.084 0.000 2.159 291 M HA -0.028 4.449 4.480 -0.005 0.000 0.263 291 M C 1.784 178.078 176.300 -0.009 0.000 1.063 291 M CA 1.502 56.808 55.300 0.009 0.000 1.110 291 M CB -0.603 31.970 32.600 -0.044 0.000 1.374 291 M HN 0.427 nan 8.290 nan 0.000 0.411 292 I N -1.034 119.546 120.570 0.017 0.000 2.233 292 I HA -0.287 3.880 4.170 -0.005 0.000 0.243 292 I C 2.090 178.227 176.117 0.032 0.000 1.093 292 I CA 0.995 62.304 61.300 0.015 0.000 1.380 292 I CB -0.526 37.492 38.000 0.031 0.000 1.067 292 I HN 0.254 nan 8.210 nan 0.000 0.413 293 L N -0.022 121.221 121.223 0.033 0.000 2.083 293 L HA -0.189 4.148 4.340 -0.005 0.000 0.209 293 L C 2.690 179.590 176.870 0.050 0.000 1.083 293 L CA 1.184 56.045 54.840 0.035 0.000 0.752 293 L CB -0.617 41.464 42.059 0.036 0.000 0.899 293 L HN 0.201 nan 8.230 nan 0.000 0.433 294 S N -0.790 114.942 115.700 0.053 0.000 2.382 294 S HA -0.204 4.263 4.470 -0.005 0.000 0.228 294 S C 2.218 176.834 174.600 0.028 0.000 1.027 294 S CA 1.547 59.800 58.200 0.088 0.000 0.991 294 S CB -0.193 63.063 63.200 0.093 0.000 0.823 294 S HN 0.353 nan 8.310 nan 0.000 0.469 295 S N 0.999 116.701 115.700 0.002 0.000 2.387 295 S HA -0.177 4.290 4.470 -0.005 0.000 0.230 295 S C 2.258 176.888 174.600 0.050 0.000 1.035 295 S CA 2.062 60.262 58.200 0.001 0.000 1.014 295 S CB -0.630 62.568 63.200 -0.003 0.000 0.836 295 S HN 0.842 nan 8.310 nan 0.000 0.466 296 T N -0.112 114.475 114.554 0.056 0.000 2.942 296 T HA 0.121 4.468 4.350 -0.005 0.000 0.265 296 T C 1.854 176.546 174.700 -0.013 0.000 1.062 296 T CA 0.818 62.948 62.100 0.050 0.000 1.139 296 T CB -0.545 68.364 68.868 0.069 0.000 0.883 296 T HN 0.370 nan 8.240 nan 0.000 0.468 297 L N 0.127 121.337 121.223 -0.023 0.000 2.042 297 L HA -0.058 4.279 4.340 -0.005 0.000 0.210 297 L C 2.991 179.637 176.870 -0.373 0.000 1.076 297 L CA 1.995 56.836 54.840 0.002 0.000 0.749 297 L CB -0.604 41.594 42.059 0.232 0.000 0.893 297 L HN 0.348 nan 8.230 nan 0.000 0.432 298 M N -0.253 118.763 119.600 -0.972 0.000 2.117 298 M HA -0.227 4.250 4.480 -0.005 0.000 0.262 298 M C 2.275 178.331 176.300 -0.408 0.000 1.065 298 M CA 1.767 56.299 55.300 -1.280 0.000 1.114 298 M CB -0.008 31.978 32.600 -1.024 0.000 1.361 298 M HN 0.203 nan 8.290 nan 0.000 0.408 299 L N 0.286 121.391 121.223 -0.195 0.000 2.017 299 L HA -0.276 4.061 4.340 -0.005 0.000 0.208 299 L C 2.177 179.011 176.870 -0.059 0.000 1.073 299 L CA 1.152 55.926 54.840 -0.109 0.000 0.745 299 L CB -1.145 40.889 42.059 -0.043 0.000 0.894 299 L HN 0.351 nan 8.230 nan 0.000 0.432 300 N N -0.800 117.901 118.700 0.002 0.000 2.061 300 N HA -0.259 4.478 4.740 -0.005 0.000 0.193 300 N C 1.853 177.420 175.510 0.095 0.000 1.030 300 N CA 1.370 54.464 53.050 0.073 0.000 0.856 300 N CB -0.568 38.008 38.487 0.148 0.000 1.023 300 N HN 0.406 nan 8.380 nan 0.000 0.424 301 H N 0.503 119.594 119.070 0.036 0.000 2.387 301 H HA 0.038 4.591 4.556 -0.005 0.000 0.299 301 H C 1.824 177.154 175.328 0.004 0.000 1.090 301 H CA 0.904 57.021 56.048 0.115 0.000 1.332 301 H CB 0.001 29.939 29.762 0.293 0.000 1.386 301 H HN 0.153 nan 8.280 nan 0.000 0.516 302 L N -0.539 120.639 121.223 -0.075 0.000 2.465 302 L HA -0.011 4.326 4.340 -0.005 0.000 0.224 302 L C 1.805 178.555 176.870 -0.200 0.000 1.145 302 L CA 0.774 55.427 54.840 -0.312 0.000 0.834 302 L CB 0.107 41.759 42.059 -0.679 0.000 0.944 302 L HN 0.576 nan 8.230 nan 0.000 0.451 303 G N -0.929 107.820 108.800 -0.085 0.000 2.175 303 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.244 303 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.244 303 G C 0.680 175.599 174.900 0.032 0.000 0.982 303 G CA 0.361 45.456 45.100 -0.008 0.000 0.641 303 G HN 0.222 nan 8.290 nan 0.000 0.527 304 L N -0.003 121.227 121.223 0.011 0.000 1.941 304 L HA 0.120 4.457 4.340 -0.005 0.000 0.231 304 L C 2.187 179.109 176.870 0.086 0.000 1.087 304 L CA 2.088 56.986 54.840 0.097 0.000 1.668 304 L CB -0.534 41.566 42.059 0.067 0.000 1.374 304 L HN 0.856 nan 8.230 nan 0.000 0.780 305 N N -1.920 116.836 118.700 0.092 0.000 2.967 305 N HA -0.247 4.490 4.740 -0.005 0.000 0.212 305 N C 0.678 176.208 175.510 0.034 0.000 0.884 305 N CA 1.498 54.583 53.050 0.059 0.000 1.030 305 N CB -1.354 37.160 38.487 0.045 0.000 1.018 305 N HN 0.550 nan 8.380 nan 0.000 0.596 306 E N -0.225 119.975 120.200 0.001 0.000 2.028 306 E HA 0.027 4.374 4.350 -0.005 0.000 0.191 306 E C 1.414 177.952 176.600 -0.102 0.000 0.988 306 E CA 1.970 58.316 56.400 -0.090 0.000 0.799 306 E CB -0.577 29.006 29.700 -0.195 0.000 0.755 306 E HN 0.648 nan 8.360 nan 0.000 0.447 307 Y N 0.715 120.974 120.300 -0.068 0.000 2.256 307 Y HA -0.212 4.335 4.550 -0.005 0.000 0.288 307 Y C 2.325 178.175 175.900 -0.084 0.000 1.155 307 Y CA 0.961 58.999 58.100 -0.103 0.000 1.203 307 Y CB -0.346 38.006 38.460 -0.180 0.000 0.980 307 Y HN 0.094 nan 8.280 nan 0.000 0.530 308 A N -0.642 122.236 122.820 0.096 0.000 1.929 308 A HA -0.126 4.191 4.320 -0.005 0.000 0.216 308 A C 2.229 179.848 177.584 0.058 0.000 1.176 308 A CA 1.861 53.938 52.037 0.066 0.000 0.628 308 A CB -0.995 18.041 19.000 0.059 0.000 0.816 308 A HN 0.379 nan 8.150 nan 0.000 0.444 309 T N -0.102 114.477 114.554 0.043 0.000 2.777 309 T HA -0.120 4.227 4.350 -0.005 0.000 0.266 309 T C 2.063 176.784 174.700 0.035 0.000 1.040 309 T CA 1.546 63.671 62.100 0.041 0.000 1.141 309 T CB -0.203 68.679 68.868 0.022 0.000 0.868 309 T HN 0.506 nan 8.240 nan 0.000 0.444 310 R N 0.461 120.969 120.500 0.013 0.000 2.066 310 R HA 0.103 4.440 4.340 -0.005 0.000 0.232 310 R C 2.482 178.792 176.300 0.018 0.000 1.131 310 R CA 1.197 57.301 56.100 0.006 0.000 0.955 310 R CB -0.481 29.808 30.300 -0.019 0.000 0.851 310 R HN 0.357 nan 8.270 nan 0.000 0.432 311 I N 0.149 120.737 120.570 0.030 0.000 2.286 311 I HA -0.282 3.885 4.170 -0.005 0.000 0.248 311 I C 2.554 178.668 176.117 -0.005 0.000 1.115 311 I CA 1.074 62.390 61.300 0.026 0.000 1.392 311 I CB -0.282 37.760 38.000 0.069 0.000 1.065 311 I HN 0.184 nan 8.210 nan 0.000 0.418 312 S N 0.617 116.324 115.700 0.013 0.000 2.368 312 S HA -0.240 4.227 4.470 -0.005 0.000 0.225 312 S C 2.134 176.743 174.600 0.016 0.000 1.030 312 S CA 1.609 59.799 58.200 -0.016 0.000 0.999 312 S CB -0.120 63.133 63.200 0.090 0.000 0.844 312 S HN 0.319 nan 8.310 nan 0.000 0.459 313 K N 0.484 120.935 120.400 0.085 0.000 2.057 313 K HA -0.023 4.294 4.320 -0.005 0.000 0.207 313 K C 2.220 178.857 176.600 0.062 0.000 1.049 313 K CA 1.118 57.474 56.287 0.115 0.000 0.931 313 K CB -0.490 32.055 32.500 0.074 0.000 0.714 313 K HN 0.372 nan 8.250 nan 0.000 0.440 314 A N 0.896 123.720 122.820 0.006 0.000 1.892 314 A HA -0.173 4.144 4.320 -0.005 0.000 0.218 314 A C 2.237 179.784 177.584 -0.062 0.000 1.188 314 A CA 2.117 54.136 52.037 -0.030 0.000 0.631 314 A CB -0.991 17.978 19.000 -0.052 0.000 0.822 314 A HN 0.346 nan 8.150 nan 0.000 0.447 315 V N -2.260 117.587 119.914 -0.112 0.000 2.719 315 V HA -0.142 3.975 4.120 -0.005 0.000 0.252 315 V C 2.115 178.189 176.094 -0.033 0.000 1.065 315 V CA 2.224 64.445 62.300 -0.131 0.000 1.086 315 V CB -1.124 30.609 31.823 -0.150 0.000 0.700 315 V HN 0.637 nan 8.190 nan 0.000 0.467 316 H N 0.531 119.641 119.070 0.067 0.000 2.389 316 H HA -0.032 4.521 4.556 -0.005 0.000 0.299 316 H C 2.296 177.669 175.328 0.074 0.000 1.081 316 H CA 2.120 58.215 56.048 0.078 0.000 1.345 316 H CB -0.038 29.760 29.762 0.061 0.000 1.393 316 H HN 0.656 nan 8.280 nan 0.000 0.520 317 E N 0.205 120.505 120.200 0.167 0.000 2.047 317 E HA -0.123 4.224 4.350 -0.005 0.000 0.191 317 E C 1.885 178.549 176.600 0.105 0.000 0.987 317 E CA 1.503 57.969 56.400 0.111 0.000 0.799 317 E CB 0.238 29.980 29.700 0.070 0.000 0.752 317 E HN 0.269 nan 8.360 nan 0.000 0.449 318 T N 1.272 115.877 114.554 0.084 0.000 2.759 318 T HA -0.184 4.163 4.350 -0.005 0.000 0.269 318 T C 1.917 176.757 174.700 0.232 0.000 1.042 318 T CA 1.537 63.703 62.100 0.111 0.000 1.140 318 T CB -0.288 68.568 68.868 -0.020 0.000 0.864 318 T HN 0.384 nan 8.240 nan 0.000 0.455 319 I N 0.465 121.191 120.570 0.261 0.000 2.716 319 I HA 0.309 4.476 4.170 -0.005 0.000 0.259 319 I C 2.407 178.620 176.117 0.161 0.000 1.172 319 I CA 0.826 62.276 61.300 0.250 0.000 1.478 319 I CB -0.596 37.551 38.000 0.244 0.000 1.104 319 I HN 0.071 nan 8.210 nan 0.000 0.439 320 A N 0.841 123.749 122.820 0.148 0.000 1.902 320 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 320 A C 1.270 178.909 177.584 0.091 0.000 1.181 320 A CA 1.213 53.315 52.037 0.108 0.000 0.623 320 A CB -0.970 18.089 19.000 0.100 0.000 0.818 320 A HN 0.679 nan 8.150 nan 0.000 0.443 321 E N -0.033 120.227 120.200 0.100 0.000 2.105 321 E HA 0.387 4.734 4.350 -0.005 0.000 0.285 321 E C 0.877 177.537 176.600 0.099 0.000 1.055 321 E CA 0.004 56.458 56.400 0.090 0.000 0.843 321 E CB 0.814 30.572 29.700 0.095 0.000 1.067 321 E HN 0.329 nan 8.360 nan 0.000 0.398 322 G N 3.945 112.786 108.800 0.070 0.000 2.687 322 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.209 322 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.209 322 G C 0.296 175.225 174.900 0.048 0.000 1.146 322 G CA 0.260 45.393 45.100 0.055 0.000 0.787 322 G HN 0.172 nan 8.290 nan 0.000 0.532 323 K N 0.131 120.573 120.400 0.069 0.000 2.172 323 K HA 0.382 4.699 4.320 -0.005 0.000 0.276 323 K C 0.352 177.032 176.600 0.132 0.000 1.013 323 K CA -0.961 55.332 56.287 0.011 0.000 0.913 323 K CB 0.835 33.343 32.500 0.013 0.000 1.055 323 K HN 0.406 nan 8.250 nan 0.000 0.461 324 H N -1.750 117.375 119.070 0.093 0.000 3.642 324 H HA -0.156 4.397 4.556 -0.005 0.000 0.185 324 H C -0.138 175.315 175.328 0.208 0.000 0.992 324 H CA 1.343 57.478 56.048 0.144 0.000 1.216 324 H CB -1.416 28.441 29.762 0.159 0.000 1.055 324 H HN 0.601 nan 8.280 nan 0.000 0.351 325 T N 0.506 115.173 114.554 0.188 0.000 2.903 325 T HA 0.178 4.525 4.350 -0.005 0.000 0.314 325 T C 0.915 175.548 174.700 -0.113 0.000 1.078 325 T CA 0.839 62.942 62.100 0.003 0.000 1.114 325 T CB 1.111 69.977 68.868 -0.003 0.000 0.987 325 T HN 0.297 nan 8.240 nan 0.000 0.548 326 T N 0.855 115.215 114.554 -0.324 0.000 2.816 326 T HA 0.209 4.556 4.350 -0.005 0.000 0.282 326 T C 1.695 176.312 174.700 -0.139 0.000 0.993 326 T CA -0.648 61.315 62.100 -0.228 0.000 0.994 326 T CB 0.450 69.118 68.868 -0.335 0.000 1.025 326 T HN 0.689 nan 8.240 nan 0.000 0.529 327 R N 1.221 121.666 120.500 -0.090 0.000 2.237 327 R HA -0.029 4.308 4.340 -0.005 0.000 0.219 327 R C 1.120 177.384 176.300 -0.060 0.000 1.080 327 R CA 1.813 57.876 56.100 -0.062 0.000 0.995 327 R CB -0.348 29.927 30.300 -0.042 0.000 0.875 327 R HN 0.725 nan 8.270 nan 0.000 0.462 328 D N 1.872 122.227 120.400 -0.075 0.000 2.323 328 D HA -0.081 4.556 4.640 -0.005 0.000 0.209 328 D C 1.591 177.855 176.300 -0.060 0.000 0.973 328 D CA 0.555 54.518 54.000 -0.062 0.000 0.874 328 D CB -0.007 40.754 40.800 -0.065 0.000 0.930 328 D HN 0.633 nan 8.370 nan 0.000 0.521 329 I N -3.778 116.747 120.570 -0.075 0.000 3.816 329 I HA 0.562 4.729 4.170 -0.005 0.000 0.334 329 I C 1.030 177.122 176.117 -0.042 0.000 1.551 329 I CA -0.341 60.925 61.300 -0.055 0.000 1.153 329 I CB 0.653 38.615 38.000 -0.064 0.000 1.197 329 I HN 0.001 nan 8.210 nan 0.000 0.439 330 G N 0.726 109.502 108.800 -0.040 0.000 2.175 330 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.244 330 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.244 330 G C 0.509 175.392 174.900 -0.028 0.000 0.982 330 G CA -0.231 44.853 45.100 -0.028 0.000 0.641 330 G HN 0.805 nan 8.290 nan 0.000 0.527 331 G N -0.590 108.185 108.800 -0.041 0.000 2.509 331 G HA2 0.663 4.620 3.960 -0.005 0.000 0.269 331 G HA3 0.663 4.620 3.960 -0.005 0.000 0.269 331 G C 0.932 175.811 174.900 -0.035 0.000 1.416 331 G CA 0.894 45.972 45.100 -0.036 0.000 1.052 331 G HN 1.397 nan 8.290 nan 0.000 0.542 332 S N -1.896 113.786 115.700 -0.030 0.000 2.800 332 S HA 0.259 4.726 4.470 -0.005 0.000 0.266 332 S C 0.402 174.995 174.600 -0.011 0.000 1.029 332 S CA -0.133 58.052 58.200 -0.024 0.000 1.302 332 S CB 0.160 63.346 63.200 -0.023 0.000 1.212 332 S HN 0.465 nan 8.310 nan 0.000 0.683 333 S N 3.099 118.801 115.700 0.002 0.000 2.617 333 S HA 0.626 5.093 4.470 -0.005 0.000 0.269 333 S C 0.550 175.173 174.600 0.039 0.000 1.292 333 S CA -0.354 57.872 58.200 0.043 0.000 1.010 333 S CB 1.171 64.438 63.200 0.112 0.000 0.944 333 S HN 0.682 nan 8.310 nan 0.000 0.536 334 S N 0.276 116.012 115.700 0.060 0.000 2.624 334 S HA 0.180 4.647 4.470 -0.005 0.000 0.263 334 S C 1.561 176.212 174.600 0.085 0.000 1.287 334 S CA 0.027 58.256 58.200 0.049 0.000 0.990 334 S CB 0.593 63.819 63.200 0.044 0.000 0.950 334 S HN 0.867 nan 8.310 nan 0.000 0.561 335 T N -0.659 113.935 114.554 0.067 0.000 2.788 335 T HA -0.128 4.219 4.350 -0.005 0.000 0.268 335 T C 1.732 176.517 174.700 0.142 0.000 1.044 335 T CA 2.031 64.199 62.100 0.113 0.000 1.139 335 T CB -1.420 67.488 68.868 0.066 0.000 0.867 335 T HN 0.647 nan 8.240 nan 0.000 0.454 336 T N 1.655 116.259 114.554 0.083 0.000 2.720 336 T HA -0.106 4.241 4.350 -0.005 0.000 0.268 336 T C 1.680 176.428 174.700 0.079 0.000 1.037 336 T CA 1.680 63.818 62.100 0.062 0.000 1.144 336 T CB -0.672 68.218 68.868 0.037 0.000 0.864 336 T HN 0.499 nan 8.240 nan 0.000 0.444 337 D N 0.340 120.809 120.400 0.116 0.000 2.097 337 D HA -0.060 4.577 4.640 -0.005 0.000 0.195 337 D C 1.727 178.125 176.300 0.164 0.000 0.989 337 D CA 0.780 54.868 54.000 0.147 0.000 0.827 337 D CB -0.470 40.454 40.800 0.207 0.000 0.966 337 D HN 0.316 nan 8.370 nan 0.000 0.456 338 F N 1.850 121.828 119.950 0.047 0.000 2.102 338 F HA -0.208 4.316 4.527 -0.005 0.000 0.298 338 F C 2.368 178.166 175.800 -0.003 0.000 1.105 338 F CA 1.438 59.459 58.000 0.036 0.000 1.239 338 F CB -0.720 38.303 39.000 0.038 0.000 0.991 338 F HN -0.126 nan 8.300 nan 0.000 0.474 339 T N 0.873 115.415 114.554 -0.021 0.000 2.684 339 T HA -0.212 4.135 4.350 -0.005 0.000 0.267 339 T C 1.735 176.352 174.700 -0.139 0.000 1.036 339 T CA 1.680 63.706 62.100 -0.123 0.000 1.148 339 T CB -0.429 68.425 68.868 -0.023 0.000 0.863 339 T HN 0.243 nan 8.240 nan 0.000 0.436 340 N N 0.869 119.518 118.700 -0.084 0.000 2.223 340 N HA -0.076 4.661 4.740 -0.005 0.000 0.185 340 N C 1.902 177.319 175.510 -0.156 0.000 1.016 340 N CA 0.676 53.671 53.050 -0.091 0.000 0.863 340 N CB -0.308 38.148 38.487 -0.052 0.000 0.983 340 N HN 0.313 nan 8.380 nan 0.000 0.429 341 E N 1.081 121.141 120.200 -0.233 0.000 2.077 341 E HA -0.045 4.302 4.350 -0.005 0.000 0.193 341 E C 2.098 178.553 176.600 -0.241 0.000 0.989 341 E CA 0.429 56.639 56.400 -0.316 0.000 0.800 341 E CB -0.127 29.330 29.700 -0.405 0.000 0.746 341 E HN 0.382 nan 8.360 nan 0.000 0.452 342 I N 0.505 120.902 120.570 -0.288 0.000 2.202 342 I HA -0.267 3.900 4.170 -0.005 0.000 0.242 342 I C 2.426 178.458 176.117 -0.142 0.000 1.091 342 I CA 0.800 61.950 61.300 -0.251 0.000 1.368 342 I CB -0.209 37.582 38.000 -0.347 0.000 1.058 342 I HN 0.062 nan 8.210 nan 0.000 0.410 343 I N 0.826 121.325 120.570 -0.119 0.000 2.264 343 I HA -0.331 3.836 4.170 -0.005 0.000 0.248 343 I C 2.268 178.350 176.117 -0.058 0.000 1.111 343 I CA 1.580 62.842 61.300 -0.063 0.000 1.382 343 I CB -0.570 37.403 38.000 -0.045 0.000 1.060 343 I HN 0.357 nan 8.210 nan 0.000 0.418 344 N N 1.416 120.066 118.700 -0.082 0.000 2.120 344 N HA -0.189 4.548 4.740 -0.005 0.000 0.188 344 N C 1.681 177.158 175.510 -0.055 0.000 1.024 344 N CA 1.441 54.450 53.050 -0.069 0.000 0.852 344 N CB 0.008 38.438 38.487 -0.095 0.000 1.003 344 N HN 0.241 nan 8.380 nan 0.000 0.424 345 K N -0.460 119.902 120.400 -0.064 0.000 2.365 345 K HA -0.034 4.283 4.320 -0.005 0.000 0.199 345 K C 1.261 177.843 176.600 -0.031 0.000 1.045 345 K CA 0.321 56.583 56.287 -0.042 0.000 0.962 345 K CB 0.083 32.557 32.500 -0.042 0.000 0.759 345 K HN 0.162 nan 8.250 nan 0.000 0.469 346 L N 1.623 122.826 121.223 -0.034 0.000 2.072 346 L HA -0.113 4.224 4.340 -0.005 0.000 0.205 346 L C 2.525 179.387 176.870 -0.014 0.000 1.079 346 L CA 1.804 56.633 54.840 -0.020 0.000 0.752 346 L CB -1.085 40.967 42.059 -0.013 0.000 0.906 346 L HN 0.193 nan 8.230 nan 0.000 0.436 347 S N -1.806 113.886 115.700 -0.015 0.000 2.383 347 S HA -0.178 4.289 4.470 -0.005 0.000 0.227 347 S C 1.862 176.456 174.600 -0.011 0.000 1.026 347 S CA 1.421 59.615 58.200 -0.010 0.000 0.981 347 S CB -1.158 62.037 63.200 -0.009 0.000 0.818 347 S HN 0.571 nan 8.310 nan 0.000 0.472 348 T N -0.840 113.706 114.554 -0.013 0.000 3.148 348 T HA 0.306 4.653 4.350 -0.005 0.000 0.253 348 T C 0.609 175.303 174.700 -0.011 0.000 1.134 348 T CA -0.116 61.978 62.100 -0.011 0.000 1.051 348 T CB -0.531 68.331 68.868 -0.009 0.000 0.959 348 T HN 0.320 nan 8.240 nan 0.000 0.525 349 M N 0.000 119.592 119.600 -0.013 0.000 2.572 349 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 349 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 349 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411