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 1u0u_1_F DATA FIRST_RESID 5 DATA SEQUENCE DFEGFRKLQR ADGFASILAI GTANPPNAVD QSTYPDFYFR ITGNEHNTEL DATA SEQUENCE KDKFKRICER SAIKQRYMYL TEEILKKNPD VCAFVEVPSL DARQAMLAME DATA SEQUENCE VPRLAKEAAE KAIQEWGQSK SGITHLIFCS TTTPDLPGAD FEVAKLLGLH DATA SEQUENCE PSVKRVGVFQ HGCFAGGTVL RMAKDLAENN RGARVLVICS ETTAVTFRGP DATA SEQUENCE SETHLDSLVG QALFGDGASA LIVGADPIPQ VEKACFEIVW TAQTVVPNSE DATA SEQUENCE GAIGGKVREV GLTFQLKGAV PDLISANIEN CMVEAFSQFK ISDWNKLFWV DATA SEQUENCE VHPGGRAILD RVEAKLNLDP TKLIPTRHVM SEYGNMSSAC VHFILDQTRK DATA SEQUENCE ASLQNGCSTT GEGLEMGVLF GFGPGLTIET VVLKSVPIQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.356 176.300 0.093 0.000 2.045 5 D CA 0.000 54.008 54.000 0.013 0.000 0.868 5 D CB 0.000 40.731 40.800 -0.115 0.000 0.688 6 F N 1.417 121.412 119.950 0.075 0.000 2.128 6 F HA 0.046 4.575 4.527 0.004 0.000 0.295 6 F C 2.642 178.535 175.800 0.154 0.000 1.100 6 F CA 1.407 59.475 58.000 0.112 0.000 1.260 6 F CB 0.342 39.379 39.000 0.060 0.000 1.009 6 F HN 0.020 nan 8.300 nan 0.000 0.476 7 E N 0.242 120.627 120.200 0.308 0.000 2.077 7 E HA -0.125 4.227 4.350 0.004 0.000 0.193 7 E C 2.342 179.033 176.600 0.151 0.000 0.989 7 E CA 1.308 57.816 56.400 0.181 0.000 0.800 7 E CB -0.774 28.998 29.700 0.120 0.000 0.746 7 E HN 0.308 nan 8.360 nan 0.000 0.452 8 G N -0.366 108.523 108.800 0.148 0.000 2.422 8 G HA2 -0.277 3.685 3.960 0.004 0.000 0.218 8 G HA3 -0.277 3.685 3.960 0.004 0.000 0.218 8 G C 1.490 176.479 174.900 0.149 0.000 1.146 8 G CA 0.660 45.827 45.100 0.112 0.000 0.769 8 G HN 0.344 nan 8.290 nan 0.000 0.547 9 F N 1.642 121.630 119.950 0.063 0.000 2.095 9 F HA -0.038 4.491 4.527 0.004 0.000 0.298 9 F C 2.665 178.507 175.800 0.069 0.000 1.104 9 F CA 1.535 59.577 58.000 0.069 0.000 1.232 9 F CB -0.117 38.955 39.000 0.120 0.000 0.987 9 F HN -0.019 nan 8.300 nan 0.000 0.475 10 R N 1.145 121.685 120.500 0.067 0.000 2.091 10 R HA -0.158 4.184 4.340 0.004 0.000 0.238 10 R C 2.228 178.467 176.300 -0.102 0.000 1.136 10 R CA 1.720 57.786 56.100 -0.057 0.000 0.959 10 R CB -0.591 29.736 30.300 0.044 0.000 0.856 10 R HN 0.356 nan 8.270 nan 0.000 0.437 11 K N 0.005 120.379 120.400 -0.044 0.000 2.057 11 K HA -0.094 4.228 4.320 0.004 0.000 0.206 11 K C 2.199 178.752 176.600 -0.078 0.000 1.050 11 K CA 0.969 57.227 56.287 -0.047 0.000 0.935 11 K CB -0.172 32.320 32.500 -0.014 0.000 0.715 11 K HN 0.144 nan 8.250 nan 0.000 0.439 12 L N 1.080 122.246 121.223 -0.095 0.000 2.217 12 L HA -0.156 4.187 4.340 0.004 0.000 0.211 12 L C 2.605 179.367 176.870 -0.179 0.000 1.107 12 L CA 0.946 55.724 54.840 -0.102 0.000 0.783 12 L CB -0.039 41.986 42.059 -0.057 0.000 0.919 12 L HN 0.260 nan 8.230 nan 0.000 0.442 13 Q N 0.295 119.901 119.800 -0.324 0.000 2.124 13 Q HA -0.166 4.176 4.340 0.004 0.000 0.202 13 Q C 0.785 176.670 176.000 -0.192 0.000 0.977 13 Q CA 0.970 56.546 55.803 -0.379 0.000 0.850 13 Q CB 0.168 28.543 28.738 -0.606 0.000 0.901 13 Q HN 0.517 nan 8.270 nan 0.000 0.429 14 R N -0.729 119.684 120.500 -0.145 0.000 2.541 14 R HA 0.618 4.960 4.340 0.004 0.000 0.263 14 R C -0.662 175.593 176.300 -0.074 0.000 1.112 14 R CA -0.123 55.921 56.100 -0.094 0.000 1.170 14 R CB 0.671 30.923 30.300 -0.079 0.000 1.167 14 R HN -0.053 nan 8.270 nan 0.000 0.582 15 A N 0.347 123.130 122.820 -0.061 0.000 2.269 15 A HA 0.248 4.570 4.320 0.004 0.000 0.319 15 A C -0.151 177.400 177.584 -0.056 0.000 1.110 15 A CA -0.801 51.206 52.037 -0.050 0.000 0.847 15 A CB 0.909 19.884 19.000 -0.042 0.000 1.161 15 A HN 0.882 nan 8.150 nan 0.000 0.497 16 D N 0.868 121.237 120.400 -0.050 0.000 2.165 16 D HA 0.075 4.717 4.640 0.004 0.000 0.213 16 D C 1.524 177.767 176.300 -0.096 0.000 0.983 16 D CA 1.752 55.714 54.000 -0.064 0.000 0.881 16 D CB -0.539 40.233 40.800 -0.047 0.000 1.028 16 D HN 0.637 nan 8.370 nan 0.000 0.457 17 G N -0.474 108.282 108.800 -0.073 0.000 2.546 17 G HA2 0.324 4.287 3.960 0.004 0.000 0.239 17 G HA3 0.324 4.287 3.960 0.004 0.000 0.239 17 G C -0.314 174.524 174.900 -0.103 0.000 1.476 17 G CA -0.525 44.514 45.100 -0.103 0.000 1.064 17 G HN 0.062 nan 8.290 nan 0.000 0.561 18 F N 0.149 120.101 119.950 0.003 0.000 2.370 18 F HA 0.503 5.033 4.527 0.004 0.000 0.324 18 F C 1.053 176.848 175.800 -0.010 0.000 1.116 18 F CA -0.602 57.399 58.000 0.003 0.000 1.123 18 F CB 1.422 40.430 39.000 0.014 0.000 1.238 18 F HN 0.446 nan 8.300 nan 0.000 0.536 19 A N 2.194 125.162 122.820 0.247 0.000 2.454 19 A HA 0.477 4.800 4.320 0.004 0.000 0.260 19 A C -0.519 177.101 177.584 0.061 0.000 1.106 19 A CA -0.147 51.942 52.037 0.087 0.000 0.780 19 A CB -0.079 18.940 19.000 0.032 0.000 1.044 19 A HN 0.620 nan 8.150 nan 0.000 0.498 20 S N 2.082 117.802 115.700 0.033 0.000 2.521 20 S HA 0.482 4.954 4.470 0.004 0.000 0.295 20 S C -0.216 174.380 174.600 -0.006 0.000 1.098 20 S CA -0.594 57.623 58.200 0.029 0.000 0.999 20 S CB 1.148 64.377 63.200 0.049 0.000 1.034 20 S HN 0.534 nan 8.310 nan 0.000 0.483 21 I N 3.896 124.475 120.570 0.015 0.000 2.483 21 I HA 0.073 4.245 4.170 0.004 0.000 0.291 21 I C 0.866 176.983 176.117 -0.000 0.000 1.112 21 I CA 0.331 61.623 61.300 -0.014 0.000 1.350 21 I CB -0.514 37.511 38.000 0.042 0.000 1.419 21 I HN 0.693 nan 8.210 nan 0.000 0.523 22 L N 5.062 126.251 121.223 -0.057 0.000 2.509 22 L HA 0.320 4.662 4.340 0.004 0.000 0.222 22 L C 0.849 177.726 176.870 0.011 0.000 1.123 22 L CA 0.221 55.056 54.840 -0.008 0.000 0.856 22 L CB -0.108 41.947 42.059 -0.006 0.000 0.985 22 L HN 0.764 nan 8.230 nan 0.000 0.456 23 A N 0.195 122.986 122.820 -0.049 0.000 2.586 23 A HA 0.738 5.061 4.320 0.004 0.000 0.291 23 A C -1.514 176.031 177.584 -0.065 0.000 1.062 23 A CA -0.419 51.605 52.037 -0.022 0.000 0.666 23 A CB 1.276 20.282 19.000 0.009 0.000 1.281 23 A HN 0.005 nan 8.150 nan 0.000 0.421 24 I N 1.052 121.590 120.570 -0.054 0.000 2.571 24 I HA 0.525 4.697 4.170 0.004 0.000 0.286 24 I C 0.489 176.544 176.117 -0.104 0.000 1.134 24 I CA -0.478 60.766 61.300 -0.092 0.000 1.052 24 I CB 2.126 40.074 38.000 -0.086 0.000 1.237 24 I HN 0.885 nan 8.210 nan 0.000 0.435 25 G N 3.151 111.883 108.800 -0.115 0.000 2.488 25 G HA2 0.811 4.773 3.960 0.004 0.000 0.318 25 G HA3 0.811 4.773 3.960 0.004 0.000 0.318 25 G C -0.826 173.950 174.900 -0.207 0.000 1.188 25 G CA -0.306 44.723 45.100 -0.118 0.000 0.944 25 G HN 0.452 nan 8.290 nan 0.000 0.495 26 T N -0.939 113.484 114.554 -0.218 0.000 3.047 26 T HA 0.652 5.004 4.350 0.004 0.000 0.340 26 T C -0.773 173.838 174.700 -0.149 0.000 1.421 26 T CA 0.329 62.220 62.100 -0.348 0.000 1.090 26 T CB 1.591 69.994 68.868 -0.775 0.000 1.292 26 T HN 1.473 nan 8.240 nan 0.000 0.480 27 A N 3.089 125.901 122.820 -0.014 0.000 2.610 27 A HA 0.932 5.254 4.320 0.004 0.000 0.291 27 A C -1.731 175.897 177.584 0.074 0.000 1.086 27 A CA -0.866 51.185 52.037 0.023 0.000 0.677 27 A CB 1.594 20.601 19.000 0.012 0.000 1.278 27 A HN 0.678 nan 8.150 nan 0.000 0.414 28 N N 0.038 118.724 118.700 -0.023 0.000 2.484 28 N HA 0.471 5.213 4.740 0.004 0.000 0.269 28 N C -3.229 172.237 175.510 -0.074 0.000 1.237 28 N CA -0.986 52.020 53.050 -0.073 0.000 0.838 28 N CB 2.024 40.335 38.487 -0.294 0.000 1.593 28 N HN 0.283 nan 8.380 nan 0.000 0.485 29 P HA 0.084 nan 4.420 nan 0.000 0.268 29 P C -1.549 175.786 177.300 0.058 0.000 1.208 29 P CA -0.609 62.554 63.100 0.105 0.000 0.777 29 P CB 0.451 32.277 31.700 0.210 0.000 0.875 30 P HA -0.105 nan 4.420 nan 0.000 0.229 30 P C 0.130 177.544 177.300 0.190 0.000 1.160 30 P CA 1.047 64.196 63.100 0.082 0.000 0.777 30 P CB 0.062 31.802 31.700 0.067 0.000 0.814 31 N N 1.119 119.942 118.700 0.206 0.000 2.415 31 N HA 0.273 5.015 4.740 0.004 0.000 0.250 31 N C -0.639 175.025 175.510 0.257 0.000 1.127 31 N CA -0.237 52.923 53.050 0.183 0.000 0.945 31 N CB -0.131 38.412 38.487 0.094 0.000 1.196 31 N HN -0.032 nan 8.380 nan 0.000 0.499 32 A N 3.387 126.325 122.820 0.197 0.000 2.354 32 A HA 0.365 4.687 4.320 0.004 0.000 0.281 32 A C -0.310 177.185 177.584 -0.147 0.000 1.174 32 A CA -0.608 51.361 52.037 -0.114 0.000 0.828 32 A CB 0.336 19.264 19.000 -0.120 0.000 1.099 32 A HN 0.481 nan 8.150 nan 0.000 0.516 33 V N 4.638 124.428 119.914 -0.207 0.000 2.304 33 V HA 0.109 4.231 4.120 0.004 0.000 0.269 33 V C 0.369 176.379 176.094 -0.141 0.000 1.036 33 V CA -0.762 61.467 62.300 -0.119 0.000 0.840 33 V CB 0.944 32.721 31.823 -0.077 0.000 1.036 33 V HN 0.945 nan 8.190 nan 0.000 0.466 34 D N 3.680 124.032 120.400 -0.081 0.000 2.434 34 D HA -0.036 4.607 4.640 0.004 0.000 0.252 34 D C 0.926 177.229 176.300 0.004 0.000 1.185 34 D CA 0.253 54.215 54.000 -0.063 0.000 0.886 34 D CB 1.467 42.246 40.800 -0.035 0.000 1.148 34 D HN 0.647 nan 8.370 nan 0.000 0.483 35 Q N 2.767 122.542 119.800 -0.041 0.000 1.990 35 Q HA -0.197 4.146 4.340 0.004 0.000 0.200 35 Q C 2.129 178.168 176.000 0.064 0.000 0.980 35 Q CA 2.456 58.259 55.803 -0.001 0.000 0.832 35 Q CB -0.345 28.344 28.738 -0.082 0.000 0.897 35 Q HN 0.636 nan 8.270 nan 0.000 0.427 36 S N -1.018 114.691 115.700 0.014 0.000 2.421 36 S HA -0.245 4.228 4.470 0.004 0.000 0.239 36 S C 1.711 176.350 174.600 0.066 0.000 1.054 36 S CA 1.890 60.102 58.200 0.020 0.000 1.035 36 S CB -1.077 62.123 63.200 -0.001 0.000 0.840 36 S HN 0.628 nan 8.310 nan 0.000 0.475 37 T N -3.918 110.699 114.554 0.106 0.000 3.085 37 T HA 0.289 4.641 4.350 0.004 0.000 0.264 37 T C 1.069 175.920 174.700 0.251 0.000 1.019 37 T CA -0.145 62.038 62.100 0.137 0.000 0.910 37 T CB -0.390 68.530 68.868 0.087 0.000 1.059 37 T HN 0.355 nan 8.240 nan 0.000 0.542 38 Y N 4.059 124.468 120.300 0.182 0.000 2.145 38 Y HA 0.064 4.616 4.550 0.003 0.000 0.286 38 Y C -0.780 175.423 175.900 0.504 0.000 1.145 38 Y CA 1.119 59.425 58.100 0.343 0.000 1.148 38 Y CB -1.052 37.573 38.460 0.275 0.000 0.981 38 Y HN 0.157 nan 8.280 nan 0.000 0.507 39 P HA -0.197 nan 4.420 nan 0.000 0.216 39 P C 0.888 178.389 177.300 0.335 0.000 1.154 39 P CA 2.220 65.656 63.100 0.559 0.000 0.865 39 P CB -0.016 31.937 31.700 0.421 0.000 0.789 40 D N -1.509 119.024 120.400 0.223 0.000 2.219 40 D HA -0.111 4.531 4.640 0.004 0.000 0.205 40 D C 1.653 178.075 176.300 0.204 0.000 0.970 40 D CA 0.699 54.798 54.000 0.164 0.000 0.851 40 D CB -0.689 40.186 40.800 0.126 0.000 0.943 40 D HN 0.190 nan 8.370 nan 0.000 0.488 41 F N 0.072 120.051 119.950 0.047 0.000 2.262 41 F HA -0.072 4.457 4.527 0.004 0.000 0.292 41 F C 2.067 177.846 175.800 -0.035 0.000 1.081 41 F CA 0.411 58.410 58.000 -0.002 0.000 1.355 41 F CB -0.552 38.442 39.000 -0.010 0.000 1.069 41 F HN -0.152 nan 8.300 nan 0.000 0.506 42 Y N 0.254 120.272 120.300 -0.471 0.000 2.097 42 Y HA -0.251 4.301 4.550 0.003 0.000 0.282 42 Y C 2.011 177.659 175.900 -0.420 0.000 1.152 42 Y CA 1.975 59.705 58.100 -0.616 0.000 1.136 42 Y CB -1.159 36.967 38.460 -0.557 0.000 0.975 42 Y HN 0.081 nan 8.280 nan 0.000 0.498 43 F N 0.027 119.695 119.950 -0.470 0.000 2.293 43 F HA -0.049 4.480 4.527 0.003 0.000 0.300 43 F C 2.683 178.262 175.800 -0.368 0.000 1.086 43 F CA 1.539 59.246 58.000 -0.488 0.000 1.375 43 F CB -0.611 38.211 39.000 -0.297 0.000 1.045 43 F HN -0.024 nan 8.300 nan 0.000 0.516 44 R N 0.371 120.801 120.500 -0.116 0.000 2.070 44 R HA -0.155 4.188 4.340 0.004 0.000 0.227 44 R C 2.209 178.395 176.300 -0.190 0.000 1.147 44 R CA 1.670 57.714 56.100 -0.094 0.000 0.924 44 R CB -0.879 29.432 30.300 0.018 0.000 0.827 44 R HN 0.194 nan 8.270 nan 0.000 0.431 45 I N 1.521 121.898 120.570 -0.323 0.000 2.657 45 I HA -0.197 3.975 4.170 0.004 0.000 0.261 45 I C 1.628 177.591 176.117 -0.257 0.000 1.212 45 I CA 1.858 62.972 61.300 -0.311 0.000 1.453 45 I CB -0.168 37.468 38.000 -0.607 0.000 1.092 45 I HN 0.475 nan 8.210 nan 0.000 0.452 46 T N -3.027 111.298 114.554 -0.382 0.000 3.086 46 T HA 0.359 4.712 4.350 0.004 0.000 0.250 46 T C 1.445 175.954 174.700 -0.319 0.000 1.074 46 T CA 0.198 62.068 62.100 -0.384 0.000 0.988 46 T CB -0.187 68.237 68.868 -0.739 0.000 0.988 46 T HN 0.542 nan 8.240 nan 0.000 0.530 47 G N 2.115 110.762 108.800 -0.255 0.000 2.176 47 G HA2 -0.236 3.727 3.960 0.004 0.000 0.252 47 G HA3 -0.236 3.727 3.960 0.004 0.000 0.252 47 G C 0.389 175.167 174.900 -0.203 0.000 1.024 47 G CA 0.094 45.096 45.100 -0.163 0.000 0.755 47 G HN 0.551 nan 8.290 nan 0.000 0.507 48 N N 0.048 118.538 118.700 -0.349 0.000 2.275 48 N HA 0.097 4.840 4.740 0.004 0.000 0.236 48 N C 1.399 176.706 175.510 -0.338 0.000 1.154 48 N CA -0.265 52.488 53.050 -0.495 0.000 0.866 48 N CB 0.292 38.386 38.487 -0.655 0.000 1.093 48 N HN 0.319 nan 8.380 nan 0.000 0.515 49 E N 0.794 120.894 120.200 -0.168 0.000 2.301 49 E HA -0.228 4.125 4.350 0.004 0.000 0.202 49 E C 1.365 177.940 176.600 -0.042 0.000 1.017 49 E CA 1.314 57.690 56.400 -0.040 0.000 0.831 49 E CB 0.096 29.796 29.700 -0.000 0.000 0.742 49 E HN 0.703 nan 8.360 nan 0.000 0.491 50 H N -1.467 117.635 119.070 0.053 0.000 2.431 50 H HA 0.126 4.684 4.556 0.003 0.000 0.295 50 H C 1.018 176.370 175.328 0.041 0.000 1.038 50 H CA 0.393 56.460 56.048 0.031 0.000 1.360 50 H CB -0.472 29.298 29.762 0.014 0.000 1.433 50 H HN -0.149 nan 8.280 nan 0.000 0.536 51 N N 2.100 120.649 118.700 -0.252 0.000 2.484 51 N HA -0.051 4.691 4.740 0.004 0.000 0.295 51 N C 0.375 175.885 175.510 -0.001 0.000 1.240 51 N CA 0.740 53.819 53.050 0.050 0.000 1.085 51 N CB 0.204 38.718 38.487 0.045 0.000 1.465 51 N HN 0.687 nan 8.380 nan 0.000 0.496 52 T N -1.360 113.191 114.554 -0.004 0.000 3.035 52 T HA 0.004 4.356 4.350 0.004 0.000 0.268 52 T C 1.375 176.032 174.700 -0.072 0.000 1.109 52 T CA 0.562 62.618 62.100 -0.073 0.000 1.119 52 T CB 0.420 69.269 68.868 -0.031 0.000 0.900 52 T HN 0.268 nan 8.240 nan 0.000 0.503 53 E N 1.308 121.499 120.200 -0.015 0.000 2.008 53 E HA 0.084 4.436 4.350 0.004 0.000 0.191 53 E C 2.261 178.860 176.600 -0.001 0.000 0.986 53 E CA 0.612 57.011 56.400 -0.001 0.000 0.807 53 E CB -0.467 29.249 29.700 0.026 0.000 0.766 53 E HN 0.423 nan 8.360 nan 0.000 0.450 54 L N 1.087 122.342 121.223 0.054 0.000 1.970 54 L HA -0.244 4.099 4.340 0.004 0.000 0.212 54 L C 2.785 179.636 176.870 -0.030 0.000 1.071 54 L CA 1.591 56.526 54.840 0.157 0.000 0.751 54 L CB -0.353 41.944 42.059 0.396 0.000 0.889 54 L HN 0.124 nan 8.230 nan 0.000 0.432 55 K N -0.232 119.754 120.400 -0.691 0.000 2.089 55 K HA -0.303 4.020 4.320 0.004 0.000 0.210 55 K C 1.933 178.294 176.600 -0.398 0.000 1.048 55 K CA 2.149 57.619 56.287 -1.362 0.000 0.926 55 K CB -0.246 31.422 32.500 -1.387 0.000 0.714 55 K HN 0.370 nan 8.250 nan 0.000 0.448 56 D N 0.535 120.802 120.400 -0.223 0.000 2.097 56 D HA -0.213 4.430 4.640 0.004 0.000 0.195 56 D C 1.830 178.114 176.300 -0.026 0.000 0.989 56 D CA 1.343 55.285 54.000 -0.096 0.000 0.827 56 D CB 0.074 40.834 40.800 -0.066 0.000 0.966 56 D HN 0.204 nan 8.370 nan 0.000 0.456 57 K N -0.713 119.699 120.400 0.019 0.000 2.148 57 K HA -0.135 4.187 4.320 0.004 0.000 0.204 57 K C 2.250 178.929 176.600 0.132 0.000 1.050 57 K CA 0.710 57.039 56.287 0.069 0.000 0.942 57 K CB -0.402 32.154 32.500 0.093 0.000 0.724 57 K HN 0.127 nan 8.250 nan 0.000 0.446 58 F N 1.226 121.187 119.950 0.019 0.000 2.206 58 F HA -0.092 4.436 4.527 0.003 0.000 0.298 58 F C 2.100 177.927 175.800 0.044 0.000 1.090 58 F CA 1.281 59.334 58.000 0.089 0.000 1.323 58 F CB 0.090 39.244 39.000 0.255 0.000 1.028 58 F HN -0.087 nan 8.300 nan 0.000 0.492 59 K N 0.304 120.695 120.400 -0.015 0.000 2.147 59 K HA -0.142 4.181 4.320 0.004 0.000 0.205 59 K C 2.102 178.623 176.600 -0.131 0.000 1.049 59 K CA 1.201 57.424 56.287 -0.107 0.000 0.936 59 K CB -0.055 32.418 32.500 -0.044 0.000 0.722 59 K HN 0.222 nan 8.250 nan 0.000 0.446 60 R N -0.053 120.395 120.500 -0.088 0.000 2.236 60 R HA 0.060 4.403 4.340 0.004 0.000 0.208 60 R C 2.039 178.278 176.300 -0.101 0.000 1.036 60 R CA 0.638 56.692 56.100 -0.077 0.000 1.001 60 R CB 0.025 30.300 30.300 -0.042 0.000 0.896 60 R HN 0.264 nan 8.270 nan 0.000 0.464 61 I N -0.427 120.057 120.570 -0.143 0.000 2.406 61 I HA -0.241 3.932 4.170 0.004 0.000 0.249 61 I C 1.980 177.961 176.117 -0.227 0.000 1.122 61 I CA 0.736 61.943 61.300 -0.155 0.000 1.431 61 I CB -0.077 37.845 38.000 -0.129 0.000 1.087 61 I HN 0.186 nan 8.210 nan 0.000 0.424 62 C N 0.637 119.726 119.300 -0.352 0.000 2.432 62 C HA -0.095 4.367 4.460 0.004 0.000 0.282 62 C C 2.545 177.428 174.990 -0.178 0.000 1.388 62 C CA 0.721 59.552 59.018 -0.312 0.000 1.777 62 C CB -1.081 26.432 27.740 -0.378 0.000 1.882 62 C HN 0.483 nan 8.230 nan 0.000 0.520 63 E N 0.286 120.398 120.200 -0.146 0.000 2.122 63 E HA -0.057 4.295 4.350 0.004 0.000 0.190 63 E C 2.157 178.706 176.600 -0.084 0.000 0.977 63 E CA 0.651 56.992 56.400 -0.097 0.000 0.820 63 E CB 0.014 29.667 29.700 -0.078 0.000 0.770 63 E HN 0.607 nan 8.360 nan 0.000 0.462 64 R N 0.381 120.829 120.500 -0.086 0.000 2.297 64 R HA 0.052 4.395 4.340 0.004 0.000 0.197 64 R C 2.199 178.454 176.300 -0.075 0.000 0.943 64 R CA 0.722 56.780 56.100 -0.070 0.000 1.038 64 R CB 0.188 30.453 30.300 -0.059 0.000 0.957 64 R HN 0.078 nan 8.270 nan 0.000 0.484 65 S N 0.850 116.492 115.700 -0.097 0.000 2.428 65 S HA 0.011 4.483 4.470 0.004 0.000 0.230 65 S C 1.503 176.051 174.600 -0.088 0.000 1.014 65 S CA 0.448 58.588 58.200 -0.101 0.000 0.957 65 S CB 0.150 63.270 63.200 -0.133 0.000 0.784 65 S HN 0.349 nan 8.310 nan 0.000 0.499 66 A N 0.336 123.107 122.820 -0.082 0.000 2.905 66 A HA -0.146 4.177 4.320 0.004 0.000 0.260 66 A C 0.189 177.721 177.584 -0.087 0.000 1.398 66 A CA 1.039 53.032 52.037 -0.073 0.000 0.840 66 A CB -2.583 16.383 19.000 -0.056 0.000 1.059 66 A HN 0.657 nan 8.150 nan 0.000 0.647 67 I N -0.553 119.955 120.570 -0.104 0.000 2.355 67 I HA 0.232 4.404 4.170 0.004 0.000 0.288 67 I C 1.228 177.266 176.117 -0.132 0.000 0.999 67 I CA -0.607 60.620 61.300 -0.123 0.000 1.163 67 I CB 1.534 39.454 38.000 -0.133 0.000 1.316 67 I HN 0.252 nan 8.210 nan 0.000 0.454 68 K N 4.155 124.466 120.400 -0.148 0.000 2.098 68 K HA 0.028 4.350 4.320 0.004 0.000 0.203 68 K C 0.618 177.115 176.600 -0.171 0.000 1.051 68 K CA 0.806 57.006 56.287 -0.145 0.000 0.957 68 K CB 0.339 32.748 32.500 -0.153 0.000 0.738 68 K HN 0.617 nan 8.250 nan 0.000 0.447 69 Q N -0.134 119.529 119.800 -0.228 0.000 2.630 69 Q HA 0.378 4.720 4.340 0.004 0.000 0.295 69 Q C -1.638 174.160 176.000 -0.336 0.000 0.944 69 Q CA -0.846 54.782 55.803 -0.291 0.000 0.766 69 Q CB 2.057 30.585 28.738 -0.350 0.000 1.471 69 Q HN -0.033 nan 8.270 nan 0.000 0.416 70 R N 0.536 120.803 120.500 -0.389 0.000 2.710 70 R HA 0.447 4.789 4.340 0.004 0.000 0.270 70 R C -1.743 174.327 176.300 -0.383 0.000 1.021 70 R CA -0.628 55.293 56.100 -0.297 0.000 0.889 70 R CB 1.811 32.004 30.300 -0.179 0.000 1.243 70 R HN 0.549 nan 8.270 nan 0.000 0.464 71 Y N 1.181 121.502 120.300 0.036 0.000 2.341 71 Y HA 0.509 5.061 4.550 0.003 0.000 0.337 71 Y C 0.100 176.036 175.900 0.060 0.000 1.014 71 Y CA -0.586 57.550 58.100 0.059 0.000 1.111 71 Y CB 1.806 40.332 38.460 0.111 0.000 1.194 71 Y HN 0.200 nan 8.280 nan 0.000 0.462 72 M N 3.057 122.771 119.600 0.191 0.000 2.204 72 M HA 0.168 4.650 4.480 0.004 0.000 0.293 72 M C 0.046 176.446 176.300 0.166 0.000 0.994 72 M CA -0.801 54.593 55.300 0.157 0.000 0.925 72 M CB 1.520 34.177 32.600 0.096 0.000 1.577 72 M HN 0.839 nan 8.290 nan 0.000 0.439 73 Y N 3.791 124.136 120.300 0.075 0.000 2.256 73 Y HA 0.013 4.566 4.550 0.005 0.000 0.288 73 Y C -0.054 175.868 175.900 0.037 0.000 1.155 73 Y CA 1.417 59.551 58.100 0.057 0.000 1.203 73 Y CB 0.117 38.606 38.460 0.048 0.000 0.980 73 Y HN 0.527 nan 8.280 nan 0.000 0.530 74 L N 2.431 123.584 121.223 -0.117 0.000 2.360 74 L HA 0.240 4.582 4.340 0.004 0.000 0.276 74 L C 0.351 177.131 176.870 -0.149 0.000 1.121 74 L CA 0.071 54.766 54.840 -0.241 0.000 0.845 74 L CB 0.639 42.582 42.059 -0.193 0.000 1.143 74 L HN 0.205 nan 8.230 nan 0.000 0.452 75 T N -2.190 112.266 114.554 -0.163 0.000 2.916 75 T HA 0.196 4.548 4.350 0.004 0.000 0.292 75 T C 0.640 175.343 174.700 0.004 0.000 1.055 75 T CA -0.853 61.211 62.100 -0.061 0.000 1.009 75 T CB 1.962 70.775 68.868 -0.092 0.000 1.118 75 T HN 0.654 nan 8.240 nan 0.000 0.497 76 E N 0.257 120.517 120.200 0.099 0.000 2.171 76 E HA -0.289 4.063 4.350 0.004 0.000 0.197 76 E C 1.687 178.321 176.600 0.056 0.000 0.997 76 E CA 1.914 58.416 56.400 0.169 0.000 0.810 76 E CB -0.022 29.803 29.700 0.208 0.000 0.738 76 E HN 0.801 nan 8.360 nan 0.000 0.467 77 E N 0.895 121.099 120.200 0.007 0.000 2.038 77 E HA -0.199 4.154 4.350 0.004 0.000 0.195 77 E C 1.965 178.551 176.600 -0.024 0.000 1.000 77 E CA 1.884 58.279 56.400 -0.010 0.000 0.803 77 E CB -0.376 29.308 29.700 -0.026 0.000 0.750 77 E HN 0.438 nan 8.360 nan 0.000 0.448 78 I N 0.106 120.638 120.570 -0.063 0.000 2.286 78 I HA -0.203 3.969 4.170 0.004 0.000 0.245 78 I C 2.394 178.481 176.117 -0.049 0.000 1.104 78 I CA 0.742 61.992 61.300 -0.083 0.000 1.397 78 I CB -0.221 37.664 38.000 -0.192 0.000 1.072 78 I HN 0.180 nan 8.210 nan 0.000 0.417 79 L N 0.427 121.620 121.223 -0.049 0.000 1.994 79 L HA -0.218 4.125 4.340 0.004 0.000 0.208 79 L C 2.630 179.504 176.870 0.007 0.000 1.071 79 L CA 1.463 56.284 54.840 -0.032 0.000 0.745 79 L CB -0.635 41.387 42.059 -0.062 0.000 0.892 79 L HN 0.139 nan 8.230 nan 0.000 0.431 80 K N 0.352 120.763 120.400 0.019 0.000 2.103 80 K HA -0.252 4.070 4.320 0.004 0.000 0.207 80 K C 2.106 178.715 176.600 0.015 0.000 1.048 80 K CA 1.389 57.690 56.287 0.022 0.000 0.930 80 K CB -0.108 32.411 32.500 0.031 0.000 0.716 80 K HN 0.045 nan 8.250 nan 0.000 0.444 81 K N 0.945 121.351 120.400 0.009 0.000 2.439 81 K HA -0.030 4.292 4.320 0.004 0.000 0.197 81 K C 0.093 176.702 176.600 0.015 0.000 1.041 81 K CA 0.756 57.048 56.287 0.009 0.000 0.970 81 K CB 0.239 32.741 32.500 0.002 0.000 0.773 81 K HN 0.015 nan 8.250 nan 0.000 0.479 82 N N 0.598 119.309 118.700 0.019 0.000 2.790 82 N HA 0.142 4.884 4.740 0.004 0.000 0.256 82 N C -2.528 173.005 175.510 0.038 0.000 1.409 82 N CA -1.227 51.841 53.050 0.031 0.000 0.799 82 N CB 1.760 40.271 38.487 0.040 0.000 1.170 82 N HN -0.058 nan 8.380 nan 0.000 0.507 83 P HA -0.156 nan 4.420 nan 0.000 0.216 83 P C 0.877 178.197 177.300 0.032 0.000 1.157 83 P CA 1.261 64.376 63.100 0.025 0.000 0.880 83 P CB 0.434 32.143 31.700 0.015 0.000 0.791 84 D N -0.881 119.538 120.400 0.031 0.000 2.190 84 D HA -0.116 4.526 4.640 0.004 0.000 0.200 84 D C 1.886 178.216 176.300 0.049 0.000 0.992 84 D CA 1.093 55.110 54.000 0.029 0.000 0.854 84 D CB -0.603 40.210 40.800 0.022 0.000 0.936 84 D HN 0.058 nan 8.370 nan 0.000 0.462 85 V N 0.664 120.631 119.914 0.089 0.000 2.515 85 V HA -0.202 3.921 4.120 0.004 0.000 0.250 85 V C 2.470 178.698 176.094 0.223 0.000 1.058 85 V CA 1.039 63.439 62.300 0.166 0.000 1.064 85 V CB -0.389 31.557 31.823 0.205 0.000 0.675 85 V HN 0.283 nan 8.190 nan 0.000 0.461 86 C N 0.008 119.409 119.300 0.169 0.000 2.539 86 C HA 0.466 4.929 4.460 0.004 0.000 0.268 86 C C 1.766 176.741 174.990 -0.025 0.000 1.395 86 C CA -0.481 58.609 59.018 0.120 0.000 1.757 86 C CB -1.526 26.253 27.740 0.066 0.000 1.851 86 C HN 0.547 nan 8.230 nan 0.000 0.545 87 A N 0.013 122.833 122.820 -0.001 0.000 2.251 87 A HA 0.510 4.832 4.320 0.004 0.000 0.278 87 A C 0.554 178.152 177.584 0.024 0.000 1.206 87 A CA 0.014 52.050 52.037 -0.002 0.000 0.822 87 A CB 0.002 19.007 19.000 0.007 0.000 1.187 87 A HN 0.325 nan 8.150 nan 0.000 0.504 88 F N -1.466 118.422 119.950 -0.103 0.000 2.394 88 F HA 0.302 4.831 4.527 0.003 0.000 0.269 88 F C 1.279 177.032 175.800 -0.078 0.000 1.012 88 F CA 1.664 59.599 58.000 -0.108 0.000 1.138 88 F CB 0.243 39.184 39.000 -0.099 0.000 1.140 88 F HN 0.145 nan 8.300 nan 0.000 0.623 89 V N 1.177 120.973 119.914 -0.197 0.000 3.356 89 V HA 0.020 4.143 4.120 0.004 0.000 0.274 89 V C 1.541 177.596 176.094 -0.065 0.000 1.631 89 V CA 0.628 62.757 62.300 -0.284 0.000 1.025 89 V CB 0.512 32.073 31.823 -0.437 0.000 0.840 89 V HN 0.411 nan 8.190 nan 0.000 0.419 90 E N 2.300 122.518 120.200 0.029 0.000 2.273 90 E HA -0.142 4.210 4.350 0.004 0.000 0.198 90 E C 0.734 177.335 176.600 0.002 0.000 1.002 90 E CA 1.814 58.232 56.400 0.031 0.000 0.828 90 E CB -0.217 29.512 29.700 0.048 0.000 0.747 90 E HN 0.670 nan 8.360 nan 0.000 0.491 91 V N -1.843 118.063 119.914 -0.014 0.000 2.760 91 V HA 0.534 4.656 4.120 0.004 0.000 0.309 91 V C -2.926 173.150 176.094 -0.030 0.000 1.077 91 V CA -2.524 59.766 62.300 -0.016 0.000 0.910 91 V CB 2.414 34.235 31.823 -0.005 0.000 1.008 91 V HN -0.152 nan 8.190 nan 0.000 0.424 92 P HA 0.339 nan 4.420 nan 0.000 0.272 92 P C 0.095 177.385 177.300 -0.016 0.000 1.223 92 P CA 0.231 63.313 63.100 -0.029 0.000 0.784 92 P CB 1.665 33.351 31.700 -0.022 0.000 0.923 93 S N 0.218 115.910 115.700 -0.015 0.000 2.927 93 S HA 0.001 4.473 4.470 0.004 0.000 0.246 93 S C 1.228 175.834 174.600 0.009 0.000 0.907 93 S CA -0.493 57.710 58.200 0.004 0.000 1.326 93 S CB -0.592 62.618 63.200 0.017 0.000 1.216 93 S HN 0.292 nan 8.310 nan 0.000 0.652 94 L N 2.546 123.767 121.223 -0.004 0.000 2.012 94 L HA -0.070 4.272 4.340 0.004 0.000 0.210 94 L C 1.339 178.209 176.870 0.000 0.000 1.073 94 L CA 2.414 57.251 54.840 -0.004 0.000 0.748 94 L CB -1.192 40.858 42.059 -0.015 0.000 0.891 94 L HN 0.247 nan 8.230 nan 0.000 0.431 95 D N 0.359 120.758 120.400 -0.001 0.000 2.117 95 D HA -0.132 4.511 4.640 0.004 0.000 0.197 95 D C 2.252 178.558 176.300 0.011 0.000 0.987 95 D CA 1.527 55.527 54.000 -0.001 0.000 0.829 95 D CB -0.071 40.728 40.800 -0.002 0.000 0.961 95 D HN 0.457 nan 8.370 nan 0.000 0.460 96 A N 0.933 123.765 122.820 0.020 0.000 1.902 96 A HA -0.189 4.133 4.320 0.004 0.000 0.217 96 A C 2.185 179.798 177.584 0.050 0.000 1.181 96 A CA 1.373 53.431 52.037 0.036 0.000 0.623 96 A CB -0.423 18.602 19.000 0.041 0.000 0.818 96 A HN 0.114 nan 8.150 nan 0.000 0.443 97 R N -1.266 119.263 120.500 0.048 0.000 2.073 97 R HA -0.153 4.189 4.340 0.004 0.000 0.234 97 R C 2.467 178.787 176.300 0.033 0.000 1.134 97 R CA 1.589 57.724 56.100 0.059 0.000 0.952 97 R CB -0.353 29.979 30.300 0.054 0.000 0.850 97 R HN 0.536 nan 8.270 nan 0.000 0.433 98 Q N 0.374 120.181 119.800 0.010 0.000 2.197 98 Q HA -0.159 4.184 4.340 0.004 0.000 0.207 98 Q C 1.904 177.896 176.000 -0.013 0.000 0.984 98 Q CA 2.061 57.856 55.803 -0.013 0.000 0.869 98 Q CB -0.173 28.551 28.738 -0.023 0.000 0.906 98 Q HN 0.415 nan 8.270 nan 0.000 0.426 99 A N -0.391 122.432 122.820 0.006 0.000 1.854 99 A HA -0.155 4.167 4.320 0.004 0.000 0.214 99 A C 2.012 179.604 177.584 0.014 0.000 1.192 99 A CA 1.535 53.578 52.037 0.010 0.000 0.611 99 A CB -0.508 18.507 19.000 0.025 0.000 0.832 99 A HN 0.442 nan 8.150 nan 0.000 0.442 100 M N -1.106 118.527 119.600 0.055 0.000 2.144 100 M HA -0.173 4.309 4.480 0.004 0.000 0.260 100 M C 2.131 178.362 176.300 -0.114 0.000 1.067 100 M CA 1.388 56.734 55.300 0.077 0.000 1.095 100 M CB -0.552 32.216 32.600 0.280 0.000 1.365 100 M HN 0.373 nan 8.290 nan 0.000 0.406 101 L N 0.555 121.738 121.223 -0.066 0.000 2.027 101 L HA -0.054 4.288 4.340 0.004 0.000 0.206 101 L C 2.698 179.512 176.870 -0.092 0.000 1.074 101 L CA 1.895 56.679 54.840 -0.092 0.000 0.745 101 L CB -0.772 41.258 42.059 -0.049 0.000 0.898 101 L HN 0.253 nan 8.230 nan 0.000 0.433 102 A N -1.417 121.362 122.820 -0.069 0.000 2.186 102 A HA -0.208 4.114 4.320 0.004 0.000 0.219 102 A C 2.086 179.633 177.584 -0.062 0.000 1.159 102 A CA 2.006 54.004 52.037 -0.064 0.000 0.680 102 A CB -0.476 18.494 19.000 -0.050 0.000 0.787 102 A HN 0.525 nan 8.150 nan 0.000 0.467 103 M N -2.688 116.862 119.600 -0.083 0.000 2.751 103 M HA 0.082 4.564 4.480 0.004 0.000 0.252 103 M C 2.102 178.330 176.300 -0.120 0.000 1.264 103 M CA 1.110 56.362 55.300 -0.080 0.000 1.237 103 M CB -0.299 32.266 32.600 -0.058 0.000 1.242 103 M HN 0.325 nan 8.290 nan 0.000 0.525 104 E N 1.129 121.177 120.200 -0.254 0.000 2.051 104 E HA -0.122 4.230 4.350 0.004 0.000 0.192 104 E C 1.793 178.314 176.600 -0.132 0.000 0.991 104 E CA 1.514 57.731 56.400 -0.305 0.000 0.799 104 E CB -0.330 28.922 29.700 -0.747 0.000 0.748 104 E HN 0.194 nan 8.360 nan 0.000 0.449 105 V N 1.088 120.952 119.914 -0.083 0.000 2.287 105 V HA -0.196 3.926 4.120 0.004 0.000 0.248 105 V C -0.805 175.360 176.094 0.118 0.000 1.053 105 V CA 2.388 64.717 62.300 0.048 0.000 1.027 105 V CB -1.323 30.563 31.823 0.104 0.000 0.646 105 V HN 0.305 nan 8.190 nan 0.000 0.447 106 P HA -0.051 nan 4.420 nan 0.000 0.225 106 P C 1.642 178.967 177.300 0.041 0.000 1.156 106 P CA 0.917 64.043 63.100 0.044 0.000 0.787 106 P CB -0.027 31.653 31.700 -0.033 0.000 0.802 107 R N 0.004 120.513 120.500 0.015 0.000 2.055 107 R HA 0.010 4.353 4.340 0.004 0.000 0.228 107 R C 2.091 178.410 176.300 0.032 0.000 1.143 107 R CA 1.080 57.188 56.100 0.014 0.000 0.945 107 R CB -1.034 29.262 30.300 -0.006 0.000 0.841 107 R HN 0.169 nan 8.270 nan 0.000 0.429 108 L N 0.709 121.951 121.223 0.032 0.000 2.083 108 L HA -0.164 4.178 4.340 0.004 0.000 0.209 108 L C 2.606 179.512 176.870 0.061 0.000 1.083 108 L CA 1.316 56.181 54.840 0.042 0.000 0.752 108 L CB -0.447 41.635 42.059 0.038 0.000 0.899 108 L HN 0.342 nan 8.230 nan 0.000 0.433 109 A N 0.060 122.941 122.820 0.102 0.000 1.851 109 A HA -0.306 4.016 4.320 0.004 0.000 0.216 109 A C 2.349 179.993 177.584 0.100 0.000 1.195 109 A CA 2.195 54.319 52.037 0.145 0.000 0.622 109 A CB -0.592 18.614 19.000 0.344 0.000 0.831 109 A HN 0.366 nan 8.150 nan 0.000 0.444 110 K N -0.309 120.140 120.400 0.081 0.000 2.020 110 K HA -0.252 4.070 4.320 0.004 0.000 0.212 110 K C 1.990 178.613 176.600 0.038 0.000 1.050 110 K CA 1.923 58.241 56.287 0.051 0.000 0.929 110 K CB -0.313 32.207 32.500 0.033 0.000 0.714 110 K HN 0.625 nan 8.250 nan 0.000 0.443 111 E N -0.175 120.044 120.200 0.032 0.000 2.045 111 E HA -0.289 4.064 4.350 0.004 0.000 0.212 111 E C 1.998 178.605 176.600 0.011 0.000 1.039 111 E CA 1.687 58.099 56.400 0.021 0.000 0.860 111 E CB -0.318 29.394 29.700 0.019 0.000 0.776 111 E HN 0.507 nan 8.360 nan 0.000 0.467 112 A N 1.251 124.077 122.820 0.009 0.000 1.892 112 A HA -0.241 4.081 4.320 0.004 0.000 0.218 112 A C 2.385 179.962 177.584 -0.012 0.000 1.188 112 A CA 2.376 54.404 52.037 -0.014 0.000 0.631 112 A CB -0.848 18.147 19.000 -0.009 0.000 0.822 112 A HN 0.374 nan 8.150 nan 0.000 0.447 113 A N -0.538 122.289 122.820 0.010 0.000 1.865 113 A HA -0.198 4.124 4.320 0.004 0.000 0.217 113 A C 1.904 179.500 177.584 0.020 0.000 1.191 113 A CA 1.833 53.878 52.037 0.013 0.000 0.623 113 A CB -0.584 18.436 19.000 0.034 0.000 0.826 113 A HN 0.493 nan 8.150 nan 0.000 0.444 114 E N 0.328 120.544 120.200 0.025 0.000 2.086 114 E HA -0.263 4.089 4.350 0.004 0.000 0.205 114 E C 1.950 178.568 176.600 0.031 0.000 1.027 114 E CA 1.919 58.337 56.400 0.031 0.000 0.830 114 E CB -0.435 29.279 29.700 0.023 0.000 0.751 114 E HN 0.724 nan 8.360 nan 0.000 0.456 115 K N 0.378 120.786 120.400 0.012 0.000 2.057 115 K HA -0.056 4.267 4.320 0.004 0.000 0.207 115 K C 2.257 178.867 176.600 0.017 0.000 1.049 115 K CA 1.148 57.439 56.287 0.006 0.000 0.931 115 K CB -0.215 32.272 32.500 -0.022 0.000 0.714 115 K HN 0.092 nan 8.250 nan 0.000 0.440 116 A N 1.702 124.524 122.820 0.003 0.000 1.883 116 A HA -0.189 4.133 4.320 0.004 0.000 0.217 116 A C 2.160 179.791 177.584 0.080 0.000 1.186 116 A CA 1.524 53.562 52.037 0.001 0.000 0.624 116 A CB -0.697 18.275 19.000 -0.047 0.000 0.822 116 A HN 0.198 nan 8.150 nan 0.000 0.444 117 I N -0.652 119.985 120.570 0.112 0.000 2.252 117 I HA -0.263 3.909 4.170 0.004 0.000 0.245 117 I C 2.771 179.015 176.117 0.213 0.000 1.102 117 I CA 1.127 62.574 61.300 0.245 0.000 1.385 117 I CB -0.517 37.605 38.000 0.204 0.000 1.064 117 I HN 0.414 nan 8.210 nan 0.000 0.414 118 Q N 0.650 120.519 119.800 0.115 0.000 2.030 118 Q HA -0.293 4.049 4.340 0.004 0.000 0.204 118 Q C 2.131 178.179 176.000 0.081 0.000 0.986 118 Q CA 1.891 57.738 55.803 0.074 0.000 0.843 118 Q CB -0.405 28.358 28.738 0.042 0.000 0.904 118 Q HN 0.576 nan 8.270 nan 0.000 0.420 119 E N 0.004 120.259 120.200 0.092 0.000 2.031 119 E HA -0.212 4.140 4.350 0.004 0.000 0.193 119 E C 1.765 178.459 176.600 0.158 0.000 0.994 119 E CA 1.038 57.492 56.400 0.090 0.000 0.800 119 E CB -0.241 29.500 29.700 0.068 0.000 0.752 119 E HN 0.361 nan 8.360 nan 0.000 0.447 120 W N 0.749 122.037 121.300 -0.019 0.000 2.290 120 W HA -0.277 4.385 4.660 0.003 0.000 0.318 120 W C 1.594 178.105 176.519 -0.014 0.000 1.248 120 W CA 3.146 60.481 57.345 -0.016 0.000 1.263 120 W CB -0.780 28.672 29.460 -0.014 0.000 1.147 120 W HN 0.439 nan 8.180 nan 0.000 0.494 121 G N -1.439 107.364 108.800 0.006 0.000 2.195 121 G HA2 -0.249 3.713 3.960 0.004 0.000 0.246 121 G HA3 -0.249 3.713 3.960 0.004 0.000 0.246 121 G C 0.447 175.126 174.900 -0.368 0.000 0.984 121 G CA 0.437 45.440 45.100 -0.163 0.000 0.633 121 G HN 0.428 nan 8.290 nan 0.000 0.525 122 Q N 0.396 119.740 119.800 -0.759 0.000 2.169 122 Q HA 0.662 5.004 4.340 0.004 0.000 0.234 122 Q C 0.432 176.123 176.000 -0.516 0.000 0.980 122 Q CA -0.091 55.139 55.803 -0.954 0.000 0.941 122 Q CB 1.127 28.622 28.738 -2.071 0.000 1.199 122 Q HN 0.350 nan 8.270 nan 0.000 0.496 123 S N 0.014 115.498 115.700 -0.360 0.000 2.564 123 S HA 0.039 4.511 4.470 0.004 0.000 0.278 123 S C 1.028 175.662 174.600 0.058 0.000 1.333 123 S CA -0.270 57.865 58.200 -0.107 0.000 1.048 123 S CB 0.432 63.587 63.200 -0.075 0.000 0.900 123 S HN 0.619 nan 8.310 nan 0.000 0.505 124 K N 2.176 122.652 120.400 0.127 0.000 2.283 124 K HA -0.049 4.273 4.320 0.004 0.000 0.202 124 K C 1.604 178.306 176.600 0.170 0.000 1.048 124 K CA 1.565 57.974 56.287 0.203 0.000 0.948 124 K CB -0.390 32.188 32.500 0.130 0.000 0.742 124 K HN 0.570 nan 8.250 nan 0.000 0.458 125 S N 0.081 115.850 115.700 0.114 0.000 2.547 125 S HA 0.007 4.479 4.470 0.004 0.000 0.235 125 S C 1.842 176.493 174.600 0.086 0.000 0.980 125 S CA 0.380 58.638 58.200 0.097 0.000 0.941 125 S CB -0.116 63.125 63.200 0.068 0.000 0.763 125 S HN 0.511 nan 8.310 nan 0.000 0.532 126 G N 0.874 109.768 108.800 0.158 0.000 2.939 126 G HA2 0.313 4.275 3.960 0.004 0.000 0.210 126 G HA3 0.313 4.275 3.960 0.004 0.000 0.210 126 G C 0.393 175.461 174.900 0.280 0.000 1.160 126 G CA -0.468 44.761 45.100 0.215 0.000 0.770 126 G HN 0.555 nan 8.290 nan 0.000 0.543 127 I N 2.830 123.542 120.570 0.237 0.000 2.406 127 I HA 0.049 4.221 4.170 0.004 0.000 0.293 127 I C 1.868 178.043 176.117 0.097 0.000 1.101 127 I CA 0.000 61.377 61.300 0.127 0.000 1.334 127 I CB 1.216 39.265 38.000 0.081 0.000 1.421 127 I HN 0.096 nan 8.210 nan 0.000 0.513 128 T N 1.936 116.564 114.554 0.122 0.000 3.054 128 T HA 0.094 4.446 4.350 0.004 0.000 0.259 128 T C 0.769 175.467 174.700 -0.003 0.000 1.092 128 T CA 0.612 62.770 62.100 0.095 0.000 1.121 128 T CB 0.014 69.004 68.868 0.204 0.000 0.912 128 T HN 0.488 nan 8.240 nan 0.000 0.489 129 H N -0.272 118.791 119.070 -0.011 0.000 2.865 129 H HA 0.636 5.195 4.556 0.004 0.000 0.372 129 H C -1.406 173.909 175.328 -0.021 0.000 1.173 129 H CA -1.054 54.986 56.048 -0.013 0.000 1.147 129 H CB 2.532 32.279 29.762 -0.026 0.000 1.805 129 H HN 0.053 nan 8.280 nan 0.000 0.553 130 L N 3.662 124.950 121.223 0.108 0.000 2.504 130 L HA 0.398 4.740 4.340 0.004 0.000 0.265 130 L C -1.340 175.574 176.870 0.074 0.000 0.975 130 L CA -0.487 54.395 54.840 0.070 0.000 0.864 130 L CB 0.781 42.875 42.059 0.057 0.000 1.212 130 L HN 0.543 nan 8.230 nan 0.000 0.416 131 I N 4.745 125.341 120.570 0.043 0.000 2.315 131 I HA 0.283 4.456 4.170 0.004 0.000 0.291 131 I C -0.821 175.313 176.117 0.029 0.000 1.006 131 I CA -0.314 60.993 61.300 0.011 0.000 1.265 131 I CB 1.402 39.375 38.000 -0.045 0.000 1.387 131 I HN 0.428 nan 8.210 nan 0.000 0.475 132 F N 7.614 127.491 119.950 -0.121 0.000 2.520 132 F HA 0.638 5.167 4.527 0.003 0.000 0.322 132 F C -0.642 175.010 175.800 -0.247 0.000 1.103 132 F CA -0.813 57.117 58.000 -0.117 0.000 0.926 132 F CB 1.404 40.382 39.000 -0.036 0.000 1.154 132 F HN 0.493 nan 8.300 nan 0.000 0.453 133 C N 4.938 123.756 119.300 -0.803 0.000 2.609 133 C HA 0.882 5.344 4.460 0.004 0.000 0.313 133 C C -1.167 173.546 174.990 -0.462 0.000 1.175 133 C CA -0.124 58.573 59.018 -0.536 0.000 1.434 133 C CB 0.733 28.220 27.740 -0.422 0.000 2.005 133 C HN 0.969 nan 8.230 nan 0.000 0.471 134 S N 2.666 118.340 115.700 -0.045 0.000 2.543 134 S HA 0.394 4.866 4.470 0.004 0.000 0.274 134 S C 0.739 175.434 174.600 0.158 0.000 1.149 134 S CA 0.206 58.471 58.200 0.108 0.000 0.866 134 S CB 1.607 65.045 63.200 0.396 0.000 1.111 134 S HN 0.886 nan 8.310 nan 0.000 0.457 135 T N 2.430 117.002 114.554 0.029 0.000 2.680 135 T HA -0.047 4.305 4.350 0.004 0.000 0.268 135 T C 0.992 175.748 174.700 0.094 0.000 1.033 135 T CA 2.210 64.312 62.100 0.004 0.000 1.152 135 T CB -0.586 68.236 68.868 -0.077 0.000 0.859 135 T HN 1.069 nan 8.240 nan 0.000 0.452 136 T N -2.223 112.399 114.554 0.113 0.000 2.792 136 T HA 0.558 4.910 4.350 0.004 0.000 0.303 136 T C -1.104 173.554 174.700 -0.070 0.000 1.310 136 T CA -0.871 61.261 62.100 0.053 0.000 1.007 136 T CB 2.434 71.297 68.868 -0.010 0.000 1.335 136 T HN -0.052 nan 8.240 nan 0.000 0.504 137 T N 1.452 115.798 114.554 -0.346 0.000 2.916 137 T HA 0.617 4.970 4.350 0.004 0.000 0.298 137 T C -1.794 172.711 174.700 -0.325 0.000 1.031 137 T CA -1.742 60.050 62.100 -0.512 0.000 0.993 137 T CB 1.680 69.738 68.868 -1.349 0.000 1.045 137 T HN 0.557 nan 8.240 nan 0.000 0.454 138 P HA 0.146 nan 4.420 nan 0.000 0.223 138 P C -0.426 176.790 177.300 -0.140 0.000 1.151 138 P CA 0.889 63.901 63.100 -0.146 0.000 0.787 138 P CB 0.380 32.018 31.700 -0.102 0.000 0.788 139 D N -1.532 118.765 120.400 -0.172 0.000 3.236 139 D HA 0.391 5.033 4.640 0.004 0.000 0.325 139 D C -1.006 175.204 176.300 -0.150 0.000 1.352 139 D CA -0.686 53.231 54.000 -0.138 0.000 0.979 139 D CB 0.231 40.965 40.800 -0.110 0.000 1.410 139 D HN -0.288 nan 8.370 nan 0.000 0.588 140 L N 1.683 122.832 121.223 -0.124 0.000 2.372 140 L HA 0.518 4.860 4.340 0.004 0.000 0.274 140 L C -2.199 174.572 176.870 -0.165 0.000 0.988 140 L CA -1.259 53.508 54.840 -0.122 0.000 0.833 140 L CB 0.909 42.912 42.059 -0.094 0.000 1.236 140 L HN 0.483 nan 8.230 nan 0.000 0.410 141 P HA 0.277 nan 4.420 nan 0.000 0.274 141 P C 0.077 177.317 177.300 -0.099 0.000 1.246 141 P CA -0.233 62.762 63.100 -0.175 0.000 0.795 141 P CB 1.250 32.738 31.700 -0.352 0.000 1.006 142 G N -0.322 108.464 108.800 -0.023 0.000 2.634 142 G HA2 0.305 4.267 3.960 0.004 0.000 0.255 142 G HA3 0.305 4.267 3.960 0.004 0.000 0.255 142 G C 1.144 176.015 174.900 -0.047 0.000 1.205 142 G CA -0.062 44.984 45.100 -0.090 0.000 0.884 142 G HN 0.582 nan 8.290 nan 0.000 0.549 143 A N 0.299 123.007 122.820 -0.187 0.000 2.042 143 A HA -0.175 4.147 4.320 0.004 0.000 0.222 143 A C 2.092 179.274 177.584 -0.670 0.000 1.167 143 A CA 2.304 54.099 52.037 -0.402 0.000 0.649 143 A CB -0.518 18.180 19.000 -0.503 0.000 0.809 143 A HN 0.801 nan 8.150 nan 0.000 0.457 144 D N -0.788 119.330 120.400 -0.471 0.000 2.123 144 D HA -0.252 4.390 4.640 0.004 0.000 0.196 144 D C 1.818 178.051 176.300 -0.113 0.000 0.992 144 D CA 1.598 55.416 54.000 -0.304 0.000 0.833 144 D CB -0.783 40.055 40.800 0.063 0.000 0.954 144 D HN 0.524 nan 8.370 nan 0.000 0.455 145 F N 2.048 121.922 119.950 -0.125 0.000 2.084 145 F HA -0.138 4.391 4.527 0.003 0.000 0.296 145 F C 2.332 178.069 175.800 -0.105 0.000 1.111 145 F CA 1.403 59.354 58.000 -0.082 0.000 1.224 145 F CB -0.013 38.952 39.000 -0.058 0.000 0.991 145 F HN -0.259 nan 8.300 nan 0.000 0.471 146 E N 0.325 120.590 120.200 0.108 0.000 2.209 146 E HA -0.165 4.188 4.350 0.004 0.000 0.196 146 E C 2.458 178.977 176.600 -0.134 0.000 0.993 146 E CA 1.309 57.713 56.400 0.006 0.000 0.819 146 E CB -0.789 28.909 29.700 -0.003 0.000 0.745 146 E HN 0.392 nan 8.360 nan 0.000 0.477 147 V N 1.087 120.886 119.914 -0.192 0.000 2.488 147 V HA -0.128 3.994 4.120 0.004 0.000 0.246 147 V C 2.364 178.392 176.094 -0.110 0.000 1.046 147 V CA 1.380 63.608 62.300 -0.121 0.000 1.053 147 V CB -0.665 31.115 31.823 -0.072 0.000 0.679 147 V HN 0.224 nan 8.190 nan 0.000 0.458 148 A N 0.232 122.943 122.820 -0.180 0.000 1.877 148 A HA -0.267 4.055 4.320 0.004 0.000 0.216 148 A C 2.309 179.763 177.584 -0.218 0.000 1.186 148 A CA 2.284 54.210 52.037 -0.186 0.000 0.620 148 A CB -0.491 18.358 19.000 -0.252 0.000 0.822 148 A HN 0.505 nan 8.150 nan 0.000 0.443 149 K N -0.339 119.856 120.400 -0.343 0.000 2.009 149 K HA -0.111 4.211 4.320 0.004 0.000 0.210 149 K C 1.954 178.475 176.600 -0.131 0.000 1.049 149 K CA 1.606 57.733 56.287 -0.267 0.000 0.929 149 K CB -0.385 31.934 32.500 -0.302 0.000 0.714 149 K HN 0.437 nan 8.250 nan 0.000 0.440 150 L N 0.774 121.937 121.223 -0.100 0.000 2.043 150 L HA -0.229 4.113 4.340 0.004 0.000 0.212 150 L C 2.236 179.085 176.870 -0.034 0.000 1.075 150 L CA 1.306 56.117 54.840 -0.049 0.000 0.752 150 L CB -0.277 41.764 42.059 -0.032 0.000 0.891 150 L HN 0.319 nan 8.230 nan 0.000 0.432 151 L N -0.790 120.410 121.223 -0.038 0.000 2.492 151 L HA 0.100 4.442 4.340 0.004 0.000 0.223 151 L C 1.316 178.176 176.870 -0.017 0.000 1.132 151 L CA 0.453 55.285 54.840 -0.013 0.000 0.850 151 L CB -0.440 41.620 42.059 0.001 0.000 0.966 151 L HN 0.429 nan 8.230 nan 0.000 0.454 152 G N 1.208 109.980 108.800 -0.046 0.000 2.295 152 G HA2 -0.273 3.689 3.960 0.004 0.000 0.287 152 G HA3 -0.273 3.689 3.960 0.004 0.000 0.287 152 G C 0.146 175.032 174.900 -0.025 0.000 1.055 152 G CA -0.088 44.986 45.100 -0.044 0.000 0.922 152 G HN 0.219 nan 8.290 nan 0.000 0.503 153 L N -0.779 120.424 121.223 -0.033 0.000 2.464 153 L HA 0.347 4.689 4.340 0.004 0.000 0.264 153 L C 1.413 178.294 176.870 0.018 0.000 1.199 153 L CA -1.058 53.790 54.840 0.013 0.000 0.818 153 L CB 0.441 42.504 42.059 0.006 0.000 1.102 153 L HN 0.406 nan 8.230 nan 0.000 0.473 154 H N 3.590 122.650 119.070 -0.016 0.000 3.115 154 H HA -0.039 4.519 4.556 0.004 0.000 0.324 154 H C -1.510 173.798 175.328 -0.033 0.000 1.007 154 H CA -0.599 55.440 56.048 -0.016 0.000 1.385 154 H CB 0.723 30.484 29.762 -0.001 0.000 1.351 154 H HN 0.261 nan 8.280 nan 0.000 0.592 155 P HA -0.127 nan 4.420 nan 0.000 0.223 155 P C 0.108 177.375 177.300 -0.056 0.000 1.144 155 P CA 1.082 64.056 63.100 -0.210 0.000 0.783 155 P CB 0.430 31.982 31.700 -0.245 0.000 0.771 156 S N -0.327 115.449 115.700 0.126 0.000 2.552 156 S HA 0.185 4.657 4.470 0.004 0.000 0.246 156 S C 0.467 175.151 174.600 0.140 0.000 1.019 156 S CA -0.434 57.896 58.200 0.217 0.000 1.045 156 S CB -0.273 63.117 63.200 0.317 0.000 0.784 156 S HN -0.101 nan 8.310 nan 0.000 0.453 157 V N 2.573 122.537 119.914 0.083 0.000 2.530 157 V HA 0.176 4.298 4.120 0.004 0.000 0.282 157 V C 0.444 176.504 176.094 -0.057 0.000 1.048 157 V CA -0.374 61.927 62.300 0.000 0.000 0.997 157 V CB 0.883 32.717 31.823 0.018 0.000 0.987 157 V HN 0.307 nan 8.190 nan 0.000 0.477 158 K N 5.757 126.046 120.400 -0.184 0.000 2.312 158 K HA 0.410 4.732 4.320 0.004 0.000 0.287 158 K C 0.041 176.600 176.600 -0.069 0.000 1.062 158 K CA -0.246 55.934 56.287 -0.178 0.000 0.934 158 K CB 0.560 32.825 32.500 -0.393 0.000 1.027 158 K HN 0.724 nan 8.250 nan 0.000 0.478 159 R N 0.305 120.807 120.500 0.003 0.000 2.750 159 R HA 0.626 4.968 4.340 0.004 0.000 0.281 159 R C -1.137 175.194 176.300 0.052 0.000 0.972 159 R CA -1.036 55.089 56.100 0.043 0.000 0.912 159 R CB 1.261 31.591 30.300 0.050 0.000 1.187 159 R HN 0.119 nan 8.270 nan 0.000 0.464 160 V N 0.971 120.912 119.914 0.045 0.000 2.638 160 V HA 0.653 4.775 4.120 0.004 0.000 0.306 160 V C 0.133 176.203 176.094 -0.040 0.000 1.052 160 V CA -0.809 61.497 62.300 0.010 0.000 0.885 160 V CB 1.960 33.778 31.823 -0.008 0.000 0.999 160 V HN 0.979 nan 8.190 nan 0.000 0.424 161 G N 2.380 111.119 108.800 -0.102 0.000 2.343 161 G HA2 0.586 4.548 3.960 0.004 0.000 0.319 161 G HA3 0.586 4.548 3.960 0.004 0.000 0.319 161 G C -0.900 173.574 174.900 -0.710 0.000 1.126 161 G CA -0.486 44.370 45.100 -0.407 0.000 0.889 161 G HN 0.604 nan 8.290 nan 0.000 0.457 162 V N 3.096 122.471 119.914 -0.897 0.000 2.293 162 V HA 0.445 4.567 4.120 0.004 0.000 0.275 162 V C -0.902 174.741 176.094 -0.752 0.000 1.021 162 V CA -0.622 61.211 62.300 -0.778 0.000 0.815 162 V CB -0.100 31.308 31.823 -0.691 0.000 1.025 162 V HN 0.508 nan 8.190 nan 0.000 0.448 163 F N 1.505 121.508 119.950 0.088 0.000 2.522 163 F HA 0.519 5.048 4.527 0.004 0.000 0.324 163 F C 0.900 176.859 175.800 0.265 0.000 1.077 163 F CA -1.371 56.717 58.000 0.147 0.000 0.944 163 F CB 1.552 40.619 39.000 0.111 0.000 1.175 163 F HN 0.455 nan 8.300 nan 0.000 0.468 164 Q N 0.383 120.377 119.800 0.324 0.000 2.434 164 Q HA -0.271 4.071 4.340 0.004 0.000 0.299 164 Q C 0.071 176.117 176.000 0.078 0.000 1.286 164 Q CA 0.648 56.544 55.803 0.155 0.000 0.872 164 Q CB -1.249 27.557 28.738 0.113 0.000 1.193 164 Q HN 0.742 nan 8.270 nan 0.000 0.466 165 H N -1.401 117.589 119.070 -0.133 0.000 2.516 165 H HA 0.341 4.899 4.556 0.004 0.000 0.284 165 H C 1.333 176.276 175.328 -0.642 0.000 0.999 165 H CA 1.383 57.253 56.048 -0.296 0.000 1.303 165 H CB 0.771 30.329 29.762 -0.341 0.000 1.452 165 H HN 0.588 nan 8.280 nan 0.000 0.530 166 G N -0.782 107.800 108.800 -0.363 0.000 2.631 166 G HA2 -0.250 3.712 3.960 0.004 0.000 0.504 166 G HA3 -0.250 3.712 3.960 0.004 0.000 0.504 166 G C 1.168 175.777 174.900 -0.485 0.000 1.306 166 G CA -0.466 44.413 45.100 -0.370 0.000 0.897 166 G HN 0.331 nan 8.290 nan 0.000 0.520 167 C N 0.001 119.128 119.300 -0.288 0.000 2.391 167 C HA -0.123 4.340 4.460 0.004 0.000 0.276 167 C C 2.717 177.449 174.990 -0.430 0.000 1.217 167 C CA 2.450 61.264 59.018 -0.340 0.000 1.766 167 C CB -1.974 25.677 27.740 -0.147 0.000 2.046 167 C HN 0.899 nan 8.230 nan 0.000 0.475 168 F N 2.059 121.923 119.950 -0.144 0.000 2.722 168 F HA 0.212 4.741 4.527 0.004 0.000 0.298 168 F C 1.885 177.611 175.800 -0.122 0.000 1.175 168 F CA 0.277 58.201 58.000 -0.128 0.000 1.462 168 F CB -1.218 37.777 39.000 -0.009 0.000 1.111 168 F HN 0.105 nan 8.300 nan 0.000 0.592 169 A N 1.495 124.100 122.820 -0.358 0.000 2.019 169 A HA 0.044 4.366 4.320 0.004 0.000 0.219 169 A C 2.527 180.026 177.584 -0.143 0.000 1.164 169 A CA 1.290 53.192 52.037 -0.225 0.000 0.644 169 A CB -1.666 17.120 19.000 -0.356 0.000 0.805 169 A HN 0.521 nan 8.150 nan 0.000 0.449 170 G N -0.769 107.909 108.800 -0.202 0.000 2.479 170 G HA2 0.025 3.987 3.960 0.004 0.000 0.220 170 G HA3 0.025 3.987 3.960 0.004 0.000 0.220 170 G C 1.303 176.224 174.900 0.036 0.000 1.115 170 G CA 1.273 46.255 45.100 -0.196 0.000 0.757 170 G HN 0.685 nan 8.290 nan 0.000 0.560 171 G N 0.112 108.916 108.800 0.006 0.000 2.510 171 G HA2 -0.011 3.951 3.960 0.004 0.000 0.212 171 G HA3 -0.011 3.951 3.960 0.004 0.000 0.212 171 G C 1.924 176.822 174.900 -0.004 0.000 1.151 171 G CA 1.554 46.654 45.100 -0.000 0.000 0.817 171 G HN 0.503 nan 8.290 nan 0.000 0.534 172 T N -0.920 113.662 114.554 0.046 0.000 2.833 172 T HA -0.089 4.263 4.350 0.004 0.000 0.269 172 T C 2.235 176.913 174.700 -0.036 0.000 1.054 172 T CA 1.370 63.488 62.100 0.030 0.000 1.135 172 T CB -0.392 68.561 68.868 0.142 0.000 0.869 172 T HN -0.032 nan 8.240 nan 0.000 0.466 173 V N 0.952 120.839 119.914 -0.046 0.000 2.407 173 V HA 0.015 4.137 4.120 0.004 0.000 0.248 173 V C 2.595 178.649 176.094 -0.067 0.000 1.055 173 V CA 1.512 63.772 62.300 -0.068 0.000 1.049 173 V CB -0.489 31.308 31.823 -0.043 0.000 0.662 173 V HN 0.558 nan 8.190 nan 0.000 0.455 174 L N -0.564 120.625 121.223 -0.058 0.000 2.179 174 L HA -0.066 4.276 4.340 0.004 0.000 0.208 174 L C 2.610 179.419 176.870 -0.101 0.000 1.096 174 L CA 1.522 56.302 54.840 -0.100 0.000 0.779 174 L CB -0.553 41.437 42.059 -0.114 0.000 0.922 174 L HN 0.277 nan 8.230 nan 0.000 0.443 175 R N 0.470 120.913 120.500 -0.095 0.000 2.115 175 R HA -0.114 4.228 4.340 0.004 0.000 0.230 175 R C 2.222 178.464 176.300 -0.095 0.000 1.111 175 R CA 1.243 57.277 56.100 -0.110 0.000 0.976 175 R CB -0.052 30.177 30.300 -0.118 0.000 0.870 175 R HN 0.268 nan 8.270 nan 0.000 0.445 176 M N -0.182 119.368 119.600 -0.083 0.000 2.123 176 M HA 0.016 4.498 4.480 0.004 0.000 0.263 176 M C 2.472 178.722 176.300 -0.084 0.000 1.069 176 M CA 1.572 56.827 55.300 -0.076 0.000 1.133 176 M CB -0.143 32.412 32.600 -0.074 0.000 1.356 176 M HN 0.297 nan 8.290 nan 0.000 0.415 177 A N 0.669 123.431 122.820 -0.095 0.000 1.933 177 A HA -0.199 4.123 4.320 0.004 0.000 0.218 177 A C 2.158 179.678 177.584 -0.107 0.000 1.175 177 A CA 1.912 53.882 52.037 -0.112 0.000 0.628 177 A CB -0.689 18.238 19.000 -0.122 0.000 0.814 177 A HN 0.470 nan 8.150 nan 0.000 0.444 178 K N -0.335 120.012 120.400 -0.088 0.000 2.032 178 K HA -0.222 4.101 4.320 0.004 0.000 0.209 178 K C 1.220 177.788 176.600 -0.053 0.000 1.048 178 K CA 1.884 58.135 56.287 -0.059 0.000 0.927 178 K CB -0.241 32.225 32.500 -0.057 0.000 0.712 178 K HN 0.409 nan 8.250 nan 0.000 0.441 179 D N 0.758 121.118 120.400 -0.067 0.000 2.149 179 D HA -0.106 4.536 4.640 0.004 0.000 0.201 179 D C 2.077 178.327 176.300 -0.084 0.000 0.972 179 D CA 0.839 54.801 54.000 -0.062 0.000 0.835 179 D CB -0.012 40.752 40.800 -0.059 0.000 0.966 179 D HN 0.265 nan 8.370 nan 0.000 0.476 180 L N 0.749 121.900 121.223 -0.121 0.000 2.056 180 L HA -0.099 4.243 4.340 0.004 0.000 0.207 180 L C 2.575 179.285 176.870 -0.266 0.000 1.078 180 L CA 1.055 55.769 54.840 -0.210 0.000 0.749 180 L CB -0.462 41.428 42.059 -0.283 0.000 0.901 180 L HN -0.026 nan 8.230 nan 0.000 0.433 181 A N 0.007 122.704 122.820 -0.205 0.000 1.898 181 A HA -0.187 4.135 4.320 0.004 0.000 0.216 181 A C 2.118 179.643 177.584 -0.098 0.000 1.181 181 A CA 1.419 53.358 52.037 -0.164 0.000 0.620 181 A CB -0.355 18.575 19.000 -0.116 0.000 0.819 181 A HN 0.412 nan 8.150 nan 0.000 0.442 182 E N -0.584 119.576 120.200 -0.066 0.000 2.208 182 E HA -0.085 4.268 4.350 0.004 0.000 0.193 182 E C 1.616 178.183 176.600 -0.055 0.000 0.988 182 E CA 0.686 57.061 56.400 -0.042 0.000 0.828 182 E CB -0.103 29.590 29.700 -0.011 0.000 0.763 182 E HN 0.693 nan 8.360 nan 0.000 0.478 183 N N 0.486 119.148 118.700 -0.063 0.000 2.336 183 N HA -0.019 4.723 4.740 0.004 0.000 0.189 183 N C -0.503 174.971 175.510 -0.061 0.000 1.113 183 N CA 0.109 53.125 53.050 -0.057 0.000 0.858 183 N CB 0.390 38.849 38.487 -0.046 0.000 0.970 183 N HN 0.028 nan 8.380 nan 0.000 0.471 184 N N 1.127 119.787 118.700 -0.067 0.000 2.448 184 N HA 0.111 4.853 4.740 0.004 0.000 0.279 184 N C -1.113 174.372 175.510 -0.041 0.000 1.025 184 N CA -0.389 52.634 53.050 -0.046 0.000 0.898 184 N CB 2.274 40.754 38.487 -0.011 0.000 1.303 184 N HN 0.138 nan 8.380 nan 0.000 0.495 185 R N 0.621 121.097 120.500 -0.041 0.000 2.570 185 R HA 0.165 4.508 4.340 0.004 0.000 0.277 185 R C 1.083 177.382 176.300 -0.002 0.000 1.039 185 R CA 1.122 57.204 56.100 -0.029 0.000 1.065 185 R CB 0.082 30.358 30.300 -0.041 0.000 0.964 185 R HN 0.823 nan 8.270 nan 0.000 0.428 186 G N 2.183 110.988 108.800 0.008 0.000 2.180 186 G HA2 -0.358 3.604 3.960 0.004 0.000 0.263 186 G HA3 -0.358 3.604 3.960 0.004 0.000 0.263 186 G C 0.134 175.065 174.900 0.051 0.000 0.989 186 G CA 0.401 45.522 45.100 0.034 0.000 0.692 186 G HN 0.903 nan 8.290 nan 0.000 0.526 187 A N -0.050 122.784 122.820 0.023 0.000 2.440 187 A HA 0.676 4.998 4.320 0.004 0.000 0.251 187 A C 0.695 178.279 177.584 -0.000 0.000 1.089 187 A CA 0.106 52.156 52.037 0.021 0.000 0.779 187 A CB 0.364 19.306 19.000 -0.097 0.000 1.022 187 A HN 0.328 nan 8.150 nan 0.000 0.492 188 R N 2.424 122.945 120.500 0.036 0.000 2.422 188 R HA 0.372 4.714 4.340 0.004 0.000 0.307 188 R C -1.391 174.853 176.300 -0.094 0.000 1.004 188 R CA -0.458 55.614 56.100 -0.048 0.000 0.882 188 R CB 1.234 31.567 30.300 0.054 0.000 1.164 188 R HN 0.471 nan 8.270 nan 0.000 0.489 189 V N 4.418 124.234 119.914 -0.164 0.000 2.432 189 V HA 0.288 4.411 4.120 0.004 0.000 0.275 189 V C 0.168 176.154 176.094 -0.179 0.000 1.043 189 V CA -0.871 61.353 62.300 -0.127 0.000 0.925 189 V CB 1.513 33.246 31.823 -0.149 0.000 0.985 189 V HN 0.444 nan 8.190 nan 0.000 0.466 190 L N 7.205 128.361 121.223 -0.113 0.000 2.257 190 L HA 0.576 4.918 4.340 0.004 0.000 0.290 190 L C -0.341 176.486 176.870 -0.072 0.000 1.044 190 L CA 0.282 55.049 54.840 -0.121 0.000 0.810 190 L CB 1.327 43.344 42.059 -0.071 0.000 1.193 190 L HN 0.467 nan 8.230 nan 0.000 0.425 191 V N 6.938 126.791 119.914 -0.101 0.000 2.417 191 V HA 0.538 4.660 4.120 0.004 0.000 0.291 191 V C 0.129 176.179 176.094 -0.073 0.000 1.024 191 V CA -0.423 61.826 62.300 -0.085 0.000 0.861 191 V CB 1.307 33.060 31.823 -0.115 0.000 0.985 191 V HN 0.624 nan 8.190 nan 0.000 0.436 192 I N 3.442 123.948 120.570 -0.106 0.000 2.730 192 I HA 0.590 4.762 4.170 0.004 0.000 0.298 192 I C -0.950 174.913 176.117 -0.422 0.000 1.089 192 I CA -0.363 60.827 61.300 -0.183 0.000 1.041 192 I CB 2.449 40.379 38.000 -0.116 0.000 1.235 192 I HN 0.523 nan 8.210 nan 0.000 0.423 193 C N 3.124 122.215 119.300 -0.347 0.000 2.442 193 C HA 0.540 5.002 4.460 0.004 0.000 0.335 193 C C 0.041 174.846 174.990 -0.309 0.000 1.134 193 C CA -0.656 58.113 59.018 -0.417 0.000 1.344 193 C CB 0.878 28.424 27.740 -0.323 0.000 1.956 193 C HN 0.740 nan 8.230 nan 0.000 0.438 194 S N 3.048 118.537 115.700 -0.351 0.000 2.596 194 S HA 0.579 5.052 4.470 0.004 0.000 0.318 194 S C -0.691 173.875 174.600 -0.057 0.000 1.097 194 S CA -0.251 57.879 58.200 -0.115 0.000 1.080 194 S CB 0.351 63.572 63.200 0.034 0.000 0.991 194 S HN 0.747 nan 8.310 nan 0.000 0.471 195 E N 1.759 121.924 120.200 -0.058 0.000 2.320 195 E HA 0.623 4.975 4.350 0.004 0.000 0.264 195 E C -0.667 175.918 176.600 -0.025 0.000 0.923 195 E CA -0.728 55.638 56.400 -0.056 0.000 0.796 195 E CB 2.070 31.708 29.700 -0.104 0.000 1.262 195 E HN 0.524 nan 8.360 nan 0.000 0.428 196 T N -1.000 113.541 114.554 -0.021 0.000 3.047 196 T HA 0.160 4.512 4.350 0.004 0.000 0.340 196 T C 0.335 175.056 174.700 0.035 0.000 1.421 196 T CA -0.236 61.880 62.100 0.026 0.000 1.090 196 T CB 1.057 69.936 68.868 0.019 0.000 1.292 196 T HN 0.494 nan 8.240 nan 0.000 0.480 197 T N 1.089 115.701 114.554 0.096 0.000 3.148 197 T HA 0.243 4.595 4.350 0.004 0.000 0.253 197 T C 2.174 176.987 174.700 0.187 0.000 1.134 197 T CA 0.829 63.009 62.100 0.133 0.000 1.051 197 T CB -0.264 68.729 68.868 0.208 0.000 0.959 197 T HN 0.749 nan 8.240 nan 0.000 0.525 198 A N 0.875 123.805 122.820 0.183 0.000 2.084 198 A HA 0.027 4.350 4.320 0.004 0.000 0.221 198 A C 2.381 180.064 177.584 0.165 0.000 1.161 198 A CA 1.494 53.658 52.037 0.212 0.000 0.653 198 A CB -0.842 18.314 19.000 0.260 0.000 0.802 198 A HN 0.496 nan 8.150 nan 0.000 0.457 199 V N -1.907 118.072 119.914 0.108 0.000 3.590 199 V HA 0.047 4.169 4.120 0.004 0.000 0.265 199 V C 2.041 178.181 176.094 0.075 0.000 1.239 199 V CA 2.014 64.357 62.300 0.071 0.000 1.117 199 V CB 0.376 32.212 31.823 0.022 0.000 0.818 199 V HN 0.595 nan 8.190 nan 0.000 0.451 200 T N -1.032 113.585 114.554 0.106 0.000 3.000 200 T HA 0.199 4.552 4.350 0.004 0.000 0.248 200 T C 0.395 175.211 174.700 0.192 0.000 1.034 200 T CA -0.331 61.836 62.100 0.111 0.000 1.060 200 T CB -0.198 68.687 68.868 0.028 0.000 0.983 200 T HN 0.345 nan 8.240 nan 0.000 0.482 201 F N 5.062 125.082 119.950 0.116 0.000 2.543 201 F HA 0.414 4.943 4.527 0.004 0.000 0.375 201 F C 0.459 176.338 175.800 0.132 0.000 1.075 201 F CA -0.304 57.787 58.000 0.151 0.000 1.225 201 F CB 0.320 39.420 39.000 0.167 0.000 1.099 201 F HN 0.226 nan 8.300 nan 0.000 0.561 202 R N 3.888 124.021 120.500 -0.611 0.000 2.747 202 R HA 0.696 5.038 4.340 0.004 0.000 0.272 202 R C -0.606 175.394 176.300 -0.500 0.000 1.032 202 R CA -0.954 54.901 56.100 -0.410 0.000 0.896 202 R CB 0.371 30.596 30.300 -0.125 0.000 1.253 202 R HN 0.748 nan 8.270 nan 0.000 0.461 203 G N 0.672 109.313 108.800 -0.265 0.000 2.634 203 G HA2 0.445 4.407 3.960 0.004 0.000 0.255 203 G HA3 0.445 4.407 3.960 0.004 0.000 0.255 203 G C -2.140 172.649 174.900 -0.185 0.000 1.205 203 G CA -1.171 43.711 45.100 -0.363 0.000 0.884 203 G HN 0.532 nan 8.290 nan 0.000 0.549 204 P HA 0.349 nan 4.420 nan 0.000 0.297 204 P C -0.553 176.497 177.300 -0.416 0.000 1.303 204 P CA -0.286 62.633 63.100 -0.302 0.000 0.753 204 P CB 1.591 33.007 31.700 -0.474 0.000 1.281 205 S N -1.464 114.027 115.700 -0.348 0.000 2.561 205 S HA 0.125 4.597 4.470 0.004 0.000 0.292 205 S C 0.512 174.999 174.600 -0.188 0.000 1.107 205 S CA -0.406 57.524 58.200 -0.450 0.000 0.969 205 S CB 0.627 63.224 63.200 -1.005 0.000 1.150 205 S HN 0.371 nan 8.310 nan 0.000 0.451 206 E N 2.726 122.847 120.200 -0.131 0.000 2.267 206 E HA -0.101 4.251 4.350 0.004 0.000 0.197 206 E C 1.706 178.243 176.600 -0.105 0.000 0.998 206 E CA 2.402 58.763 56.400 -0.065 0.000 0.830 206 E CB -0.053 29.622 29.700 -0.040 0.000 0.751 206 E HN 0.783 nan 8.360 nan 0.000 0.491 207 T N -3.248 111.195 114.554 -0.184 0.000 3.088 207 T HA -0.013 4.340 4.350 0.004 0.000 0.259 207 T C 0.056 174.400 174.700 -0.593 0.000 1.122 207 T CA 0.440 62.329 62.100 -0.350 0.000 1.095 207 T CB -0.254 68.376 68.868 -0.397 0.000 0.930 207 T HN 0.169 nan 8.240 nan 0.000 0.508 208 H N 0.704 119.735 119.070 -0.064 0.000 2.429 208 H HA 0.432 4.990 4.556 0.004 0.000 0.231 208 H C 0.663 176.010 175.328 0.031 0.000 1.416 208 H CA -0.699 55.357 56.048 0.013 0.000 1.443 208 H CB 0.481 30.304 29.762 0.101 0.000 1.591 208 H HN -0.053 nan 8.280 nan 0.000 0.507 209 L N 1.024 122.298 121.223 0.085 0.000 2.191 209 L HA -0.144 4.198 4.340 0.004 0.000 0.212 209 L C 1.630 178.580 176.870 0.134 0.000 1.103 209 L CA 1.558 56.460 54.840 0.102 0.000 0.769 209 L CB -0.550 41.548 42.059 0.066 0.000 0.908 209 L HN 0.679 nan 8.230 nan 0.000 0.438 210 D N -1.446 119.026 120.400 0.119 0.000 2.117 210 D HA -0.211 4.432 4.640 0.004 0.000 0.197 210 D C 2.163 178.572 176.300 0.181 0.000 0.987 210 D CA 1.537 55.596 54.000 0.100 0.000 0.829 210 D CB -0.504 40.309 40.800 0.022 0.000 0.961 210 D HN 0.188 nan 8.370 nan 0.000 0.460 211 S N -0.657 115.182 115.700 0.230 0.000 2.423 211 S HA -0.099 4.374 4.470 0.004 0.000 0.231 211 S C 1.881 176.676 174.600 0.325 0.000 1.014 211 S CA 0.547 58.959 58.200 0.354 0.000 0.965 211 S CB -0.510 62.888 63.200 0.330 0.000 0.785 211 S HN 0.246 nan 8.310 nan 0.000 0.495 212 L N 1.865 123.239 121.223 0.253 0.000 1.994 212 L HA -0.002 4.341 4.340 0.004 0.000 0.208 212 L C 2.380 179.420 176.870 0.283 0.000 1.071 212 L CA 1.822 56.813 54.840 0.251 0.000 0.745 212 L CB -0.912 41.303 42.059 0.261 0.000 0.892 212 L HN 0.235 nan 8.230 nan 0.000 0.431 213 V N 0.325 120.378 119.914 0.231 0.000 2.324 213 V HA -0.278 3.844 4.120 0.004 0.000 0.250 213 V C 2.657 178.767 176.094 0.027 0.000 1.060 213 V CA 1.881 64.265 62.300 0.140 0.000 1.042 213 V CB -1.864 30.032 31.823 0.121 0.000 0.650 213 V HN 0.660 nan 8.190 nan 0.000 0.450 214 G N -0.789 108.065 108.800 0.090 0.000 2.442 214 G HA2 -0.263 3.699 3.960 0.004 0.000 0.219 214 G HA3 -0.263 3.699 3.960 0.004 0.000 0.219 214 G C 1.433 176.119 174.900 -0.358 0.000 1.141 214 G CA 0.618 45.463 45.100 -0.425 0.000 0.763 214 G HN 0.502 nan 8.290 nan 0.000 0.554 215 Q N 0.184 119.972 119.800 -0.019 0.000 2.364 215 Q HA 0.105 4.447 4.340 0.004 0.000 0.207 215 Q C 2.643 178.686 176.000 0.073 0.000 0.970 215 Q CA 1.046 56.853 55.803 0.007 0.000 0.888 215 Q CB -0.164 28.471 28.738 -0.173 0.000 0.951 215 Q HN 0.529 nan 8.270 nan 0.000 0.469 216 A N -0.242 122.617 122.820 0.064 0.000 2.044 216 A HA 0.097 4.419 4.320 0.004 0.000 0.213 216 A C 1.991 179.470 177.584 -0.175 0.000 1.169 216 A CA 0.285 52.299 52.037 -0.039 0.000 0.724 216 A CB -0.000 18.897 19.000 -0.171 0.000 0.840 216 A HN 0.235 nan 8.150 nan 0.000 0.463 217 L N -1.629 119.429 121.223 -0.274 0.000 2.262 217 L HA 0.213 4.555 4.340 0.004 0.000 0.197 217 L C 0.125 176.875 176.870 -0.201 0.000 1.073 217 L CA -0.237 54.421 54.840 -0.304 0.000 0.800 217 L CB -0.572 41.233 42.059 -0.422 0.000 0.987 217 L HN 0.202 nan 8.230 nan 0.000 0.470 218 F N 1.241 121.120 119.950 -0.119 0.000 2.629 218 F HA 0.304 4.833 4.527 0.003 0.000 0.377 218 F C 1.015 176.773 175.800 -0.069 0.000 1.101 218 F CA -0.144 57.794 58.000 -0.104 0.000 1.301 218 F CB -0.441 38.478 39.000 -0.134 0.000 1.062 218 F HN -0.104 nan 8.300 nan 0.000 0.583 219 G N 1.707 110.608 108.800 0.167 0.000 2.733 219 G HA2 0.543 4.505 3.960 0.004 0.000 0.288 219 G HA3 0.543 4.505 3.960 0.004 0.000 0.288 219 G C -1.807 173.141 174.900 0.079 0.000 1.373 219 G CA -0.891 44.264 45.100 0.093 0.000 0.895 219 G HN 0.387 nan 8.290 nan 0.000 0.479 220 D N -1.083 119.383 120.400 0.109 0.000 2.229 220 D HA 0.718 5.360 4.640 0.004 0.000 0.249 220 D C 0.505 176.839 176.300 0.055 0.000 1.027 220 D CA 0.628 54.683 54.000 0.091 0.000 0.923 220 D CB 1.780 42.668 40.800 0.147 0.000 1.174 220 D HN 0.850 nan 8.370 nan 0.000 0.443 221 G N -1.036 107.767 108.800 0.004 0.000 2.340 221 G HA2 0.592 4.554 3.960 0.004 0.000 0.300 221 G HA3 0.592 4.554 3.960 0.004 0.000 0.300 221 G C -1.934 172.975 174.900 0.015 0.000 1.488 221 G CA -0.292 44.798 45.100 -0.016 0.000 0.878 221 G HN 0.602 nan 8.290 nan 0.000 0.618 222 A N -0.268 122.623 122.820 0.117 0.000 2.449 222 A HA 1.010 5.332 4.320 0.004 0.000 0.302 222 A C 0.022 177.714 177.584 0.179 0.000 1.048 222 A CA 0.264 52.358 52.037 0.094 0.000 0.708 222 A CB 1.770 20.799 19.000 0.048 0.000 1.274 222 A HN 2.323 nan 8.150 nan 0.000 0.410 223 S N 0.178 115.946 115.700 0.113 0.000 2.599 223 S HA 0.972 5.444 4.470 0.004 0.000 0.287 223 S C -0.376 174.241 174.600 0.028 0.000 1.105 223 S CA -0.105 58.138 58.200 0.071 0.000 0.899 223 S CB 1.880 65.193 63.200 0.189 0.000 1.100 223 S HN 2.411 nan 8.310 nan 0.000 0.482 224 A N 0.562 123.371 122.820 -0.018 0.000 2.609 224 A HA 0.908 5.231 4.320 0.004 0.000 0.291 224 A C -1.899 175.625 177.584 -0.099 0.000 1.096 224 A CA -0.961 51.049 52.037 -0.045 0.000 0.684 224 A CB 0.948 19.923 19.000 -0.043 0.000 1.282 224 A HN 1.657 nan 8.150 nan 0.000 0.412 225 L N -1.057 120.085 121.223 -0.135 0.000 2.794 225 L HA 0.640 4.982 4.340 0.004 0.000 0.261 225 L C -1.287 175.440 176.870 -0.238 0.000 0.989 225 L CA -0.579 54.151 54.840 -0.183 0.000 0.900 225 L CB 1.085 43.012 42.059 -0.221 0.000 1.473 225 L HN 0.465 nan 8.230 nan 0.000 0.414 226 I N 2.069 122.451 120.570 -0.314 0.000 2.362 226 I HA 0.612 4.784 4.170 0.004 0.000 0.289 226 I C -0.462 175.443 176.117 -0.355 0.000 0.994 226 I CA -0.638 60.368 61.300 -0.489 0.000 1.158 226 I CB 1.673 39.105 38.000 -0.948 0.000 1.315 226 I HN 0.369 nan 8.210 nan 0.000 0.451 227 V N 5.253 124.994 119.914 -0.289 0.000 2.495 227 V HA 0.921 5.043 4.120 0.004 0.000 0.298 227 V C 0.325 176.322 176.094 -0.162 0.000 1.031 227 V CA -0.379 61.807 62.300 -0.190 0.000 0.871 227 V CB 1.884 33.611 31.823 -0.160 0.000 0.988 227 V HN 0.968 nan 8.190 nan 0.000 0.432 228 G N 2.679 111.423 108.800 -0.094 0.000 2.732 228 G HA2 0.723 4.685 3.960 0.004 0.000 0.296 228 G HA3 0.723 4.685 3.960 0.004 0.000 0.296 228 G C -1.010 173.891 174.900 0.001 0.000 1.448 228 G CA -0.028 45.043 45.100 -0.048 0.000 0.911 228 G HN 1.015 nan 8.290 nan 0.000 0.528 229 A N 0.479 123.303 122.820 0.005 0.000 2.264 229 A HA 0.749 5.072 4.320 0.004 0.000 0.304 229 A C 0.582 178.183 177.584 0.028 0.000 1.100 229 A CA 0.504 52.557 52.037 0.027 0.000 0.839 229 A CB 0.505 19.512 19.000 0.012 0.000 1.121 229 A HN 1.707 nan 8.150 nan 0.000 0.496 230 D N -0.723 119.695 120.400 0.030 0.000 2.705 230 D HA -0.103 4.539 4.640 0.004 0.000 0.240 230 D C -2.002 174.322 176.300 0.041 0.000 1.137 230 D CA 0.721 54.736 54.000 0.025 0.000 0.677 230 D CB -0.819 39.988 40.800 0.011 0.000 1.049 230 D HN 0.441 nan 8.370 nan 0.000 0.427 231 P HA 0.070 nan 4.420 nan 0.000 0.268 231 P C 0.331 177.661 177.300 0.050 0.000 1.204 231 P CA -0.006 63.135 63.100 0.069 0.000 0.768 231 P CB 0.487 32.230 31.700 0.072 0.000 0.842 232 I N 5.326 125.928 120.570 0.053 0.000 2.578 232 I HA 0.067 4.240 4.170 0.004 0.000 0.286 232 I C -1.531 174.594 176.117 0.014 0.000 1.126 232 I CA -1.869 59.445 61.300 0.024 0.000 1.380 232 I CB -0.315 37.690 38.000 0.008 0.000 1.408 232 I HN 0.183 nan 8.210 nan 0.000 0.532 233 P HA -0.062 nan 4.420 nan 0.000 0.268 233 P C 0.053 177.349 177.300 -0.007 0.000 1.205 233 P CA 0.103 63.204 63.100 0.002 0.000 0.771 233 P CB 1.073 32.773 31.700 0.000 0.000 0.858 234 Q N 0.389 120.183 119.800 -0.010 0.000 2.282 234 Q HA -0.226 4.117 4.340 0.004 0.000 0.182 234 Q C -0.485 175.500 176.000 -0.025 0.000 0.609 234 Q CA 2.138 57.931 55.803 -0.017 0.000 1.397 234 Q CB -2.618 26.109 28.738 -0.018 0.000 1.458 234 Q HN 0.183 nan 8.270 nan 0.000 0.852 235 V N -0.608 119.291 119.914 -0.026 0.000 2.854 235 V HA 0.270 4.393 4.120 0.004 0.000 0.236 235 V C 0.920 176.989 176.094 -0.041 0.000 1.157 235 V CA 1.233 63.504 62.300 -0.049 0.000 1.187 235 V CB 0.380 32.167 31.823 -0.061 0.000 0.949 235 V HN 0.411 nan 8.190 nan 0.000 0.488 236 E N 0.385 120.587 120.200 0.003 0.000 2.249 236 E HA 0.556 4.908 4.350 0.004 0.000 0.263 236 E C -0.682 175.953 176.600 0.059 0.000 0.950 236 E CA -0.646 55.793 56.400 0.065 0.000 0.827 236 E CB 2.233 32.021 29.700 0.146 0.000 1.220 236 E HN 0.097 nan 8.360 nan 0.000 0.411 237 K N 0.961 121.409 120.400 0.080 0.000 2.565 237 K HA 0.509 4.832 4.320 0.004 0.000 0.249 237 K C -1.570 175.050 176.600 0.035 0.000 0.958 237 K CA -0.488 55.821 56.287 0.037 0.000 0.806 237 K CB 1.682 34.191 32.500 0.014 0.000 1.194 237 K HN 0.593 nan 8.250 nan 0.000 0.434 238 A N 2.095 124.922 122.820 0.011 0.000 2.322 238 A HA 0.352 4.674 4.320 0.004 0.000 0.269 238 A C 0.883 178.426 177.584 -0.068 0.000 1.094 238 A CA -0.405 51.631 52.037 -0.003 0.000 0.807 238 A CB 0.053 19.057 19.000 0.006 0.000 1.047 238 A HN 1.037 nan 8.150 nan 0.000 0.487 239 C N -1.704 117.543 119.300 -0.087 0.000 3.545 239 C HA 0.743 5.206 4.460 0.004 0.000 0.368 239 C C -0.103 174.513 174.990 -0.623 0.000 1.400 239 C CA -0.576 58.264 59.018 -0.296 0.000 1.848 239 C CB -1.355 26.281 27.740 -0.173 0.000 2.576 239 C HN 0.535 nan 8.230 nan 0.000 0.683 240 F N 1.078 120.999 119.950 -0.048 0.000 2.650 240 F HA 0.489 5.018 4.527 0.004 0.000 0.310 240 F C -0.701 175.070 175.800 -0.048 0.000 1.112 240 F CA -0.441 57.536 58.000 -0.037 0.000 0.986 240 F CB 1.252 40.236 39.000 -0.026 0.000 1.285 240 F HN -0.000 nan 8.300 nan 0.000 0.440 241 E N 3.152 123.433 120.200 0.136 0.000 2.171 241 E HA 0.509 4.861 4.350 0.004 0.000 0.271 241 E C -0.954 175.587 176.600 -0.099 0.000 0.916 241 E CA -0.660 55.735 56.400 -0.009 0.000 0.774 241 E CB 2.544 32.189 29.700 -0.091 0.000 1.128 241 E HN 0.436 nan 8.360 nan 0.000 0.403 242 I N 3.875 124.376 120.570 -0.115 0.000 2.269 242 I HA 0.019 4.191 4.170 0.004 0.000 0.293 242 I C 1.030 177.004 176.117 -0.239 0.000 1.106 242 I CA -0.133 61.082 61.300 -0.142 0.000 1.248 242 I CB 0.597 38.542 38.000 -0.091 0.000 1.444 242 I HN 0.435 nan 8.210 nan 0.000 0.497 243 V N 5.665 125.358 119.914 -0.369 0.000 2.379 243 V HA -0.024 4.098 4.120 0.004 0.000 0.243 243 V C 0.207 176.337 176.094 0.060 0.000 1.035 243 V CA 0.871 62.869 62.300 -0.504 0.000 1.035 243 V CB -0.174 31.290 31.823 -0.597 0.000 0.673 243 V HN 0.791 nan 8.190 nan 0.000 0.457 244 W N -0.296 120.910 121.300 -0.156 0.000 3.296 244 W HA 0.533 5.195 4.660 0.004 0.000 0.314 244 W C -0.716 175.719 176.519 -0.140 0.000 1.238 244 W CA -0.079 57.223 57.345 -0.073 0.000 1.193 244 W CB 1.626 31.095 29.460 0.015 0.000 1.383 244 W HN 0.023 nan 8.180 nan 0.000 0.545 245 T N 1.473 115.659 114.554 -0.612 0.000 2.883 245 T HA 0.933 5.285 4.350 0.004 0.000 0.296 245 T C -0.919 173.136 174.700 -1.075 0.000 1.117 245 T CA -0.442 61.296 62.100 -0.604 0.000 1.006 245 T CB 1.708 70.362 68.868 -0.356 0.000 1.191 245 T HN 1.327 nan 8.240 nan 0.000 0.508 246 A N 0.721 123.163 122.820 -0.629 0.000 2.612 246 A HA 0.805 5.127 4.320 0.004 0.000 0.293 246 A C -1.479 175.961 177.584 -0.240 0.000 1.075 246 A CA -0.829 50.910 52.037 -0.496 0.000 0.680 246 A CB 1.937 20.683 19.000 -0.424 0.000 1.279 246 A HN 1.014 nan 8.150 nan 0.000 0.411 247 Q N 0.253 119.943 119.800 -0.183 0.000 2.284 247 Q HA 0.675 5.018 4.340 0.004 0.000 0.269 247 Q C -1.233 174.701 176.000 -0.110 0.000 1.026 247 Q CA -0.264 55.449 55.803 -0.151 0.000 0.831 247 Q CB 2.302 30.927 28.738 -0.189 0.000 1.322 247 Q HN 1.208 nan 8.270 nan 0.000 0.419 248 T N -1.283 113.220 114.554 -0.086 0.000 2.868 248 T HA 0.576 4.928 4.350 0.004 0.000 0.306 248 T C -0.962 173.706 174.700 -0.054 0.000 1.224 248 T CA -0.620 61.449 62.100 -0.050 0.000 1.012 248 T CB 1.411 70.282 68.868 0.006 0.000 1.221 248 T HN 0.257 nan 8.240 nan 0.000 0.499 249 V N 2.595 122.485 119.914 -0.039 0.000 2.350 249 V HA 0.373 4.495 4.120 0.004 0.000 0.276 249 V C 0.507 176.602 176.094 0.002 0.000 1.028 249 V CA -0.739 61.546 62.300 -0.025 0.000 0.860 249 V CB 1.213 33.020 31.823 -0.026 0.000 0.990 249 V HN 0.903 nan 8.190 nan 0.000 0.453 250 V N 8.469 128.393 119.914 0.016 0.000 2.763 250 V HA 0.090 4.212 4.120 0.004 0.000 0.306 250 V C -1.779 174.323 176.094 0.013 0.000 1.059 250 V CA -0.874 61.438 62.300 0.020 0.000 1.138 250 V CB 0.683 32.518 31.823 0.021 0.000 0.940 250 V HN 0.754 nan 8.190 nan 0.000 0.489 251 P HA 0.004 nan 4.420 nan 0.000 0.269 251 P C 0.301 177.606 177.300 0.008 0.000 1.217 251 P CA -0.077 63.029 63.100 0.010 0.000 0.783 251 P CB 0.143 31.849 31.700 0.010 0.000 0.898 252 N N 0.526 119.230 118.700 0.008 0.000 2.725 252 N HA -0.180 4.562 4.740 0.004 0.000 0.280 252 N C -0.264 175.251 175.510 0.008 0.000 1.017 252 N CA 1.248 54.302 53.050 0.007 0.000 0.813 252 N CB -0.746 37.744 38.487 0.005 0.000 0.931 252 N HN 0.470 nan 8.380 nan 0.000 0.570 253 S N -1.519 114.187 115.700 0.012 0.000 3.031 253 S HA 0.128 4.600 4.470 0.004 0.000 0.253 253 S C -0.006 174.607 174.600 0.021 0.000 0.996 253 S CA -0.695 57.515 58.200 0.016 0.000 1.098 253 S CB 0.859 64.071 63.200 0.021 0.000 1.042 253 S HN 0.113 nan 8.310 nan 0.000 0.593 254 E N 1.887 122.097 120.200 0.017 0.000 2.529 254 E HA 0.234 4.586 4.350 0.004 0.000 0.259 254 E C 1.337 177.948 176.600 0.018 0.000 0.966 254 E CA 1.410 57.821 56.400 0.018 0.000 0.937 254 E CB 0.471 30.179 29.700 0.013 0.000 0.923 254 E HN 0.749 nan 8.360 nan 0.000 0.468 255 G N 3.250 112.064 108.800 0.024 0.000 2.186 255 G HA2 -0.422 3.541 3.960 0.004 0.000 0.266 255 G HA3 -0.422 3.541 3.960 0.004 0.000 0.266 255 G C 1.179 176.087 174.900 0.014 0.000 0.982 255 G CA 1.179 46.290 45.100 0.018 0.000 0.670 255 G HN 0.667 nan 8.290 nan 0.000 0.533 256 A N -0.805 122.030 122.820 0.024 0.000 1.917 256 A HA 0.325 4.647 4.320 0.004 0.000 0.219 256 A C 1.228 178.828 177.584 0.027 0.000 1.182 256 A CA 1.677 53.728 52.037 0.024 0.000 0.633 256 A CB -0.038 18.983 19.000 0.035 0.000 0.819 256 A HN 1.005 nan 8.150 nan 0.000 0.448 257 I N -2.650 117.955 120.570 0.057 0.000 2.619 257 I HA 0.622 4.794 4.170 0.004 0.000 0.292 257 I C 0.250 176.413 176.117 0.076 0.000 1.100 257 I CA -0.264 61.083 61.300 0.078 0.000 1.043 257 I CB 2.355 40.468 38.000 0.188 0.000 1.239 257 I HN 0.297 nan 8.210 nan 0.000 0.420 258 G N 2.851 111.674 108.800 0.038 0.000 2.490 258 G HA2 0.805 4.768 3.960 0.004 0.000 0.308 258 G HA3 0.805 4.768 3.960 0.004 0.000 0.308 258 G C -1.233 173.705 174.900 0.064 0.000 1.286 258 G CA -0.161 44.973 45.100 0.057 0.000 0.825 258 G HN 0.994 nan 8.290 nan 0.000 0.479 259 G N -1.315 107.520 108.800 0.059 0.000 2.328 259 G HA2 0.615 4.578 3.960 0.004 0.000 0.295 259 G HA3 0.615 4.578 3.960 0.004 0.000 0.295 259 G C -1.971 172.955 174.900 0.044 0.000 1.413 259 G CA -0.683 44.462 45.100 0.075 0.000 0.817 259 G HN 0.665 nan 8.290 nan 0.000 0.546 260 K N -0.918 119.502 120.400 0.034 0.000 2.508 260 K HA 0.661 4.983 4.320 0.004 0.000 0.260 260 K C -1.174 175.429 176.600 0.005 0.000 0.949 260 K CA -0.877 55.418 56.287 0.013 0.000 0.834 260 K CB 3.232 35.731 32.500 -0.002 0.000 1.365 260 K HN 0.316 nan 8.250 nan 0.000 0.437 261 V N 3.514 123.427 119.914 -0.001 0.000 2.277 261 V HA 0.383 4.505 4.120 0.004 0.000 0.269 261 V C -0.269 175.814 176.094 -0.018 0.000 1.036 261 V CA -0.597 61.698 62.300 -0.009 0.000 0.821 261 V CB 0.258 32.077 31.823 -0.007 0.000 1.052 261 V HN 0.579 nan 8.190 nan 0.000 0.462 262 R N 2.488 122.972 120.500 -0.028 0.000 2.960 262 R HA 0.476 4.818 4.340 0.004 0.000 0.249 262 R C 0.962 177.239 176.300 -0.038 0.000 1.192 262 R CA -0.886 55.193 56.100 -0.035 0.000 1.035 262 R CB 0.822 31.093 30.300 -0.048 0.000 1.234 262 R HN 0.514 nan 8.270 nan 0.000 0.493 263 E N 0.492 120.669 120.200 -0.039 0.000 2.331 263 E HA -0.132 4.220 4.350 0.004 0.000 0.199 263 E C 1.212 177.786 176.600 -0.044 0.000 1.008 263 E CA 1.295 57.673 56.400 -0.036 0.000 0.843 263 E CB 0.106 29.787 29.700 -0.032 0.000 0.761 263 E HN 0.353 nan 8.360 nan 0.000 0.507 264 V N -3.714 116.161 119.914 -0.065 0.000 3.342 264 V HA 0.500 4.622 4.120 0.004 0.000 0.322 264 V C 0.644 176.698 176.094 -0.067 0.000 1.370 264 V CA 0.134 62.385 62.300 -0.082 0.000 1.170 264 V CB -0.354 31.378 31.823 -0.151 0.000 1.101 264 V HN 0.226 nan 8.190 nan 0.000 0.442 265 G N 0.750 109.525 108.800 -0.043 0.000 2.512 265 G HA2 -0.088 3.875 3.960 0.004 0.000 0.210 265 G HA3 -0.088 3.875 3.960 0.004 0.000 0.210 265 G C -0.925 173.962 174.900 -0.022 0.000 1.295 265 G CA -0.260 44.827 45.100 -0.022 0.000 0.934 265 G HN 0.744 nan 8.290 nan 0.000 0.554 266 L N 2.596 123.818 121.223 -0.002 0.000 2.268 266 L HA 0.617 4.959 4.340 0.004 0.000 0.289 266 L C 1.297 178.188 176.870 0.035 0.000 1.064 266 L CA 0.685 55.532 54.840 0.012 0.000 0.824 266 L CB -0.327 41.739 42.059 0.013 0.000 1.202 266 L HN 1.196 nan 8.230 nan 0.000 0.433 267 T N 2.139 116.707 114.554 0.023 0.000 2.904 267 T HA 0.411 4.763 4.350 0.004 0.000 0.290 267 T C -0.246 174.558 174.700 0.173 0.000 1.018 267 T CA -0.528 61.599 62.100 0.045 0.000 1.075 267 T CB 1.504 70.343 68.868 -0.049 0.000 0.986 267 T HN 0.400 nan 8.240 nan 0.000 0.523 268 F N 1.445 121.435 119.950 0.067 0.000 2.523 268 F HA 0.586 5.115 4.527 0.004 0.000 0.329 268 F C -0.856 175.022 175.800 0.131 0.000 1.061 268 F CA -1.079 57.004 58.000 0.139 0.000 0.967 268 F CB 1.824 40.986 39.000 0.271 0.000 1.218 268 F HN 0.836 nan 8.300 nan 0.000 0.480 269 Q N 5.944 125.155 119.800 -0.981 0.000 2.364 269 Q HA 0.514 4.856 4.340 0.004 0.000 0.251 269 Q C -2.329 173.207 176.000 -0.773 0.000 0.927 269 Q CA -0.865 54.530 55.803 -0.680 0.000 0.924 269 Q CB 2.047 30.644 28.738 -0.235 0.000 1.419 269 Q HN 0.938 nan 8.270 nan 0.000 0.427 270 L N 1.744 122.629 121.223 -0.563 0.000 2.493 270 L HA 0.587 4.929 4.340 0.004 0.000 0.265 270 L C -1.605 175.214 176.870 -0.086 0.000 0.954 270 L CA -0.559 54.130 54.840 -0.252 0.000 0.844 270 L CB 2.314 44.307 42.059 -0.109 0.000 1.302 270 L HN 0.596 nan 8.230 nan 0.000 0.405 271 K N 2.829 123.208 120.400 -0.034 0.000 2.156 271 K HA 0.363 4.685 4.320 0.004 0.000 0.271 271 K C 0.917 177.518 176.600 0.003 0.000 0.995 271 K CA -0.052 56.228 56.287 -0.012 0.000 0.890 271 K CB 1.645 34.139 32.500 -0.009 0.000 1.073 271 K HN 0.817 nan 8.250 nan 0.000 0.454 272 G N 1.548 110.350 108.800 0.003 0.000 2.527 272 G HA2 -0.253 3.710 3.960 0.004 0.000 0.219 272 G HA3 -0.253 3.710 3.960 0.004 0.000 0.219 272 G C 1.229 176.125 174.900 -0.006 0.000 1.117 272 G CA 0.857 45.959 45.100 0.003 0.000 0.759 272 G HN 0.680 nan 8.290 nan 0.000 0.556 273 A N 0.010 122.826 122.820 -0.007 0.000 2.216 273 A HA 0.228 4.550 4.320 0.004 0.000 0.214 273 A C 2.428 180.000 177.584 -0.020 0.000 1.160 273 A CA 1.129 53.159 52.037 -0.012 0.000 0.725 273 A CB -0.189 18.805 19.000 -0.008 0.000 0.784 273 A HN 0.222 nan 8.150 nan 0.000 0.472 274 V N 0.741 120.647 119.914 -0.014 0.000 2.233 274 V HA -0.201 3.922 4.120 0.004 0.000 0.247 274 V C 0.039 176.091 176.094 -0.070 0.000 1.050 274 V CA 2.675 64.960 62.300 -0.024 0.000 1.010 274 V CB -1.511 30.319 31.823 0.010 0.000 0.637 274 V HN 0.375 nan 8.190 nan 0.000 0.444 275 P HA -0.140 nan 4.420 nan 0.000 0.216 275 P C 1.036 178.279 177.300 -0.096 0.000 1.150 275 P CA 1.628 64.670 63.100 -0.097 0.000 0.843 275 P CB -0.014 31.646 31.700 -0.066 0.000 0.787 276 D N -0.880 119.481 120.400 -0.065 0.000 2.106 276 D HA -0.154 4.488 4.640 0.004 0.000 0.194 276 D C 1.929 178.191 176.300 -0.064 0.000 0.988 276 D CA 1.151 55.119 54.000 -0.054 0.000 0.845 276 D CB -0.977 39.803 40.800 -0.034 0.000 0.990 276 D HN 0.016 nan 8.370 nan 0.000 0.448 277 L N 0.296 121.485 121.223 -0.057 0.000 1.997 277 L HA -0.232 4.110 4.340 0.004 0.000 0.216 277 L C 2.523 179.339 176.870 -0.090 0.000 1.074 277 L CA 0.990 55.798 54.840 -0.054 0.000 0.763 277 L CB -0.544 41.494 42.059 -0.036 0.000 0.890 277 L HN 0.163 nan 8.230 nan 0.000 0.434 278 I N -0.847 119.629 120.570 -0.156 0.000 2.058 278 I HA -0.337 3.835 4.170 0.004 0.000 0.235 278 I C 2.730 178.715 176.117 -0.220 0.000 1.053 278 I CA 1.596 62.729 61.300 -0.278 0.000 1.313 278 I CB -0.435 37.251 38.000 -0.524 0.000 1.039 278 I HN 0.154 nan 8.210 nan 0.000 0.396 279 S N 0.181 115.764 115.700 -0.194 0.000 2.407 279 S HA -0.159 4.313 4.470 0.004 0.000 0.235 279 S C 1.173 175.724 174.600 -0.082 0.000 1.036 279 S CA 1.348 59.469 58.200 -0.132 0.000 1.013 279 S CB -0.355 62.785 63.200 -0.101 0.000 0.820 279 S HN 0.507 nan 8.310 nan 0.000 0.476 280 A N 0.933 123.712 122.820 -0.068 0.000 3.095 280 A HA 0.588 4.910 4.320 0.004 0.000 0.301 280 A C 0.751 178.320 177.584 -0.025 0.000 1.432 280 A CA -0.460 51.557 52.037 -0.034 0.000 1.140 280 A CB -0.193 18.792 19.000 -0.025 0.000 1.174 280 A HN 0.392 nan 8.150 nan 0.000 0.546 281 N N -0.335 118.352 118.700 -0.022 0.000 2.476 281 N HA -0.152 4.590 4.740 0.004 0.000 0.324 281 N C 1.091 176.603 175.510 0.003 0.000 1.114 281 N CA 0.790 53.840 53.050 -0.000 0.000 1.978 281 N CB -0.401 38.085 38.487 -0.002 0.000 2.208 281 N HN 0.469 nan 8.380 nan 0.000 1.160 282 I N 3.330 123.871 120.570 -0.048 0.000 2.145 282 I HA -0.268 3.904 4.170 0.004 0.000 0.244 282 I C 2.175 178.272 176.117 -0.034 0.000 1.075 282 I CA 2.338 63.581 61.300 -0.096 0.000 1.332 282 I CB -0.216 37.671 38.000 -0.188 0.000 1.033 282 I HN 0.245 nan 8.210 nan 0.000 0.410 283 E N 0.804 121.004 120.200 0.001 0.000 2.086 283 E HA -0.304 4.048 4.350 0.004 0.000 0.200 283 E C 1.935 178.577 176.600 0.070 0.000 1.012 283 E CA 2.307 58.739 56.400 0.054 0.000 0.812 283 E CB -0.478 29.293 29.700 0.119 0.000 0.743 283 E HN 0.652 nan 8.360 nan 0.000 0.453 284 N N -0.653 118.093 118.700 0.077 0.000 2.007 284 N HA -0.200 4.542 4.740 0.004 0.000 0.197 284 N C 1.901 177.470 175.510 0.098 0.000 1.050 284 N CA 2.078 55.183 53.050 0.091 0.000 0.856 284 N CB -0.729 37.805 38.487 0.079 0.000 1.050 284 N HN 0.283 nan 8.380 nan 0.000 0.423 285 C N 0.366 119.738 119.300 0.120 0.000 2.363 285 C HA -0.208 4.254 4.460 0.004 0.000 0.274 285 C C 2.691 177.758 174.990 0.129 0.000 1.183 285 C CA 0.763 59.892 59.018 0.184 0.000 1.771 285 C CB -1.086 26.862 27.740 0.346 0.000 2.059 285 C HN 0.465 nan 8.230 nan 0.000 0.455 286 M N 0.532 120.158 119.600 0.044 0.000 2.082 286 M HA -0.151 4.331 4.480 0.004 0.000 0.258 286 M C 2.240 178.507 176.300 -0.056 0.000 1.071 286 M CA 1.730 56.911 55.300 -0.198 0.000 1.103 286 M CB -1.763 30.193 32.600 -1.073 0.000 1.307 286 M HN 0.325 nan 8.290 nan 0.000 0.409 287 V N 0.166 120.129 119.914 0.082 0.000 2.287 287 V HA -0.249 3.874 4.120 0.004 0.000 0.248 287 V C 2.222 178.391 176.094 0.126 0.000 1.053 287 V CA 1.996 64.468 62.300 0.287 0.000 1.027 287 V CB -0.850 31.140 31.823 0.279 0.000 0.646 287 V HN 0.542 nan 8.190 nan 0.000 0.447 288 E N -0.720 119.518 120.200 0.063 0.000 2.516 288 E HA 0.018 4.370 4.350 0.004 0.000 0.199 288 E C 1.677 178.170 176.600 -0.178 0.000 1.069 288 E CA 0.653 57.057 56.400 0.006 0.000 0.876 288 E CB 0.100 29.855 29.700 0.091 0.000 0.843 288 E HN 0.610 nan 8.360 nan 0.000 0.530 289 A N -0.642 121.988 122.820 -0.317 0.000 2.009 289 A HA 0.173 4.495 4.320 0.004 0.000 0.197 289 A C 1.120 178.179 177.584 -0.875 0.000 1.471 289 A CA -0.196 51.295 52.037 -0.910 0.000 0.973 289 A CB 0.097 18.699 19.000 -0.665 0.000 1.020 289 A HN 0.218 nan 8.150 nan 0.000 0.476 290 F N 0.641 120.537 119.950 -0.091 0.000 2.717 290 F HA 0.078 4.608 4.527 0.004 0.000 0.297 290 F C 2.463 178.341 175.800 0.131 0.000 1.113 290 F CA 0.807 58.911 58.000 0.174 0.000 1.319 290 F CB 0.312 39.493 39.000 0.302 0.000 1.097 290 F HN 0.245 nan 8.300 nan 0.000 0.595 291 S N 0.498 116.306 115.700 0.179 0.000 2.442 291 S HA -0.252 4.220 4.470 0.004 0.000 0.236 291 S C 1.763 176.322 174.600 -0.068 0.000 1.007 291 S CA 1.224 59.482 58.200 0.097 0.000 0.965 291 S CB -0.802 62.444 63.200 0.077 0.000 0.773 291 S HN 0.676 nan 8.310 nan 0.000 0.504 292 Q N -0.481 119.138 119.800 -0.302 0.000 2.435 292 Q HA 0.125 4.467 4.340 0.004 0.000 0.207 292 Q C 0.597 176.242 176.000 -0.591 0.000 0.956 292 Q CA 0.696 56.184 55.803 -0.526 0.000 0.917 292 Q CB -0.466 27.756 28.738 -0.861 0.000 0.997 292 Q HN 0.642 nan 8.270 nan 0.000 0.497 293 F N 0.532 120.455 119.950 -0.046 0.000 2.661 293 F HA 0.386 4.915 4.527 0.004 0.000 0.306 293 F C -0.066 175.761 175.800 0.045 0.000 1.094 293 F CA -0.610 57.393 58.000 0.005 0.000 1.254 293 F CB 0.882 39.904 39.000 0.038 0.000 1.040 293 F HN -0.154 nan 8.300 nan 0.000 0.562 294 K N 0.666 121.157 120.400 0.151 0.000 3.192 294 K HA -0.170 4.152 4.320 0.004 0.000 0.278 294 K C -0.466 176.204 176.600 0.118 0.000 1.164 294 K CA 0.451 56.801 56.287 0.106 0.000 0.816 294 K CB -2.298 30.248 32.500 0.077 0.000 1.256 294 K HN 0.366 nan 8.250 nan 0.000 0.497 295 I N 0.524 121.209 120.570 0.192 0.000 2.441 295 I HA 0.160 4.332 4.170 0.004 0.000 0.295 295 I C 1.290 177.432 176.117 0.041 0.000 0.994 295 I CA -0.116 61.266 61.300 0.136 0.000 1.144 295 I CB 1.904 40.039 38.000 0.224 0.000 1.314 295 I HN 0.197 nan 8.210 nan 0.000 0.445 296 S N 0.968 116.505 115.700 -0.271 0.000 2.684 296 S HA 0.182 4.654 4.470 0.004 0.000 0.268 296 S C -0.237 173.653 174.600 -1.182 0.000 1.075 296 S CA -0.510 57.263 58.200 -0.712 0.000 1.184 296 S CB -0.035 62.957 63.200 -0.347 0.000 1.129 296 S HN 0.625 nan 8.310 nan 0.000 0.630 297 D N 1.895 121.901 120.400 -0.657 0.000 2.467 297 D HA 0.370 5.012 4.640 0.004 0.000 0.220 297 D C -0.119 176.047 176.300 -0.223 0.000 1.103 297 D CA -0.571 53.138 54.000 -0.485 0.000 0.886 297 D CB 0.087 40.757 40.800 -0.216 0.000 1.025 297 D HN 0.417 nan 8.370 nan 0.000 0.514 298 W N 1.091 122.431 121.300 0.066 0.000 2.436 298 W HA -0.152 4.511 4.660 0.004 0.000 0.261 298 W C 1.492 178.167 176.519 0.259 0.000 1.222 298 W CA -0.408 57.031 57.345 0.157 0.000 1.191 298 W CB -0.196 29.461 29.460 0.328 0.000 1.132 298 W HN 0.349 nan 8.180 nan 0.000 0.596 299 N N 0.582 119.459 118.700 0.295 0.000 2.446 299 N HA -0.046 4.697 4.740 0.004 0.000 0.179 299 N C 1.163 176.789 175.510 0.193 0.000 1.054 299 N CA 0.797 53.990 53.050 0.240 0.000 0.905 299 N CB -0.130 38.425 38.487 0.114 0.000 0.973 299 N HN 0.218 nan 8.380 nan 0.000 0.448 300 K N 0.188 120.661 120.400 0.122 0.000 2.551 300 K HA 0.083 4.405 4.320 0.004 0.000 0.192 300 K C -0.567 176.073 176.600 0.066 0.000 1.027 300 K CA 0.288 56.620 56.287 0.075 0.000 1.059 300 K CB 0.224 32.737 32.500 0.021 0.000 0.831 300 K HN -0.052 nan 8.250 nan 0.000 0.508 301 L N 0.286 121.552 121.223 0.072 0.000 2.354 301 L HA 0.397 4.739 4.340 0.004 0.000 0.269 301 L C -0.286 176.619 176.870 0.059 0.000 1.005 301 L CA -1.153 53.629 54.840 -0.096 0.000 0.819 301 L CB 0.831 42.590 42.059 -0.500 0.000 1.311 301 L HN -0.047 nan 8.230 nan 0.000 0.423 302 F N -0.989 118.977 119.950 0.026 0.000 2.378 302 F HA 0.682 5.211 4.527 0.004 0.000 0.319 302 F C -0.623 175.197 175.800 0.033 0.000 1.155 302 F CA -1.138 56.951 58.000 0.149 0.000 1.157 302 F CB 0.294 39.377 39.000 0.139 0.000 1.252 302 F HN 0.223 nan 8.300 nan 0.000 0.550 303 W N 0.385 121.806 121.300 0.201 0.000 2.706 303 W HA 0.713 5.375 4.660 0.004 0.000 0.346 303 W C -1.476 175.145 176.519 0.170 0.000 1.071 303 W CA -1.072 56.350 57.345 0.128 0.000 1.206 303 W CB 2.110 31.657 29.460 0.145 0.000 1.413 303 W HN 0.364 nan 8.180 nan 0.000 0.542 304 V N 3.384 123.489 119.914 0.319 0.000 2.637 304 V HA 0.289 4.411 4.120 0.004 0.000 0.274 304 V C -1.098 175.161 176.094 0.275 0.000 1.004 304 V CA -0.826 61.614 62.300 0.233 0.000 0.894 304 V CB 1.026 32.896 31.823 0.079 0.000 1.046 304 V HN 0.312 nan 8.190 nan 0.000 0.467 305 V N 2.819 122.941 119.914 0.346 0.000 2.540 305 V HA 0.448 4.570 4.120 0.004 0.000 0.302 305 V C 0.017 176.267 176.094 0.260 0.000 1.035 305 V CA -0.955 61.562 62.300 0.363 0.000 0.873 305 V CB 1.829 33.942 31.823 0.483 0.000 0.992 305 V HN 0.943 nan 8.190 nan 0.000 0.428 306 H N 7.514 126.623 119.070 0.065 0.000 3.034 306 H HA 0.149 4.707 4.556 0.004 0.000 0.324 306 H C -2.134 173.327 175.328 0.222 0.000 1.015 306 H CA -1.185 54.916 56.048 0.087 0.000 1.429 306 H CB 1.131 30.888 29.762 -0.009 0.000 1.429 306 H HN 0.418 nan 8.280 nan 0.000 0.585 307 P HA 0.131 nan 4.420 nan 0.000 0.225 307 P C 0.472 177.518 177.300 -0.423 0.000 1.830 307 P CA -0.068 62.876 63.100 -0.261 0.000 1.051 307 P CB 0.143 31.784 31.700 -0.097 0.000 1.929 308 G N 0.917 109.520 108.800 -0.329 0.000 2.920 308 G HA2 0.354 4.316 3.960 0.004 0.000 0.208 308 G HA3 0.354 4.316 3.960 0.004 0.000 0.208 308 G C 0.607 175.495 174.900 -0.020 0.000 1.159 308 G CA 0.089 45.137 45.100 -0.086 0.000 0.784 308 G HN 0.681 nan 8.290 nan 0.000 0.535 309 G N -1.028 107.746 108.800 -0.043 0.000 2.308 309 G HA2 0.197 4.159 3.960 0.004 0.000 0.288 309 G HA3 0.197 4.159 3.960 0.004 0.000 0.288 309 G C 0.342 175.221 174.900 -0.035 0.000 1.722 309 G CA -0.009 45.066 45.100 -0.041 0.000 0.924 309 G HN 0.096 nan 8.290 nan 0.000 0.732 310 R N 1.299 121.774 120.500 -0.043 0.000 2.134 310 R HA -0.229 4.113 4.340 0.004 0.000 0.248 310 R C 2.685 178.965 176.300 -0.034 0.000 1.143 310 R CA 3.041 59.120 56.100 -0.036 0.000 0.957 310 R CB -0.492 29.782 30.300 -0.043 0.000 0.867 310 R HN 0.974 nan 8.270 nan 0.000 0.441 311 A N 1.178 123.976 122.820 -0.037 0.000 1.883 311 A HA -0.177 4.145 4.320 0.004 0.000 0.217 311 A C 2.328 179.881 177.584 -0.051 0.000 1.186 311 A CA 1.780 53.793 52.037 -0.041 0.000 0.624 311 A CB -0.588 18.390 19.000 -0.037 0.000 0.822 311 A HN 0.425 nan 8.150 nan 0.000 0.444 312 I N -0.249 120.287 120.570 -0.056 0.000 2.151 312 I HA -0.312 3.860 4.170 0.004 0.000 0.243 312 I C 2.474 178.551 176.117 -0.066 0.000 1.080 312 I CA 1.406 62.652 61.300 -0.090 0.000 1.339 312 I CB -0.441 37.503 38.000 -0.093 0.000 1.039 312 I HN 0.338 nan 8.210 nan 0.000 0.409 313 L N 0.218 121.428 121.223 -0.022 0.000 1.955 313 L HA -0.261 4.082 4.340 0.004 0.000 0.213 313 L C 2.321 179.166 176.870 -0.043 0.000 1.072 313 L CA 1.538 56.374 54.840 -0.007 0.000 0.755 313 L CB -1.003 41.063 42.059 0.010 0.000 0.888 313 L HN 0.299 nan 8.230 nan 0.000 0.432 314 D N -0.343 120.032 120.400 -0.042 0.000 2.158 314 D HA -0.176 4.466 4.640 0.004 0.000 0.197 314 D C 2.362 178.627 176.300 -0.059 0.000 0.995 314 D CA 0.974 54.945 54.000 -0.048 0.000 0.846 314 D CB -0.241 40.535 40.800 -0.040 0.000 0.941 314 D HN 0.192 nan 8.370 nan 0.000 0.456 315 R N 0.602 121.064 120.500 -0.063 0.000 2.066 315 R HA -0.050 4.292 4.340 0.004 0.000 0.232 315 R C 2.482 178.733 176.300 -0.082 0.000 1.131 315 R CA 0.485 56.543 56.100 -0.069 0.000 0.955 315 R CB -0.748 29.506 30.300 -0.078 0.000 0.851 315 R HN 0.146 nan 8.270 nan 0.000 0.432 316 V N 1.027 120.881 119.914 -0.100 0.000 2.358 316 V HA -0.212 3.911 4.120 0.004 0.000 0.246 316 V C 2.389 178.400 176.094 -0.137 0.000 1.047 316 V CA 1.920 64.150 62.300 -0.117 0.000 1.035 316 V CB -0.587 31.166 31.823 -0.117 0.000 0.658 316 V HN 0.414 nan 8.190 nan 0.000 0.452 317 E N 0.463 120.575 120.200 -0.147 0.000 2.171 317 E HA -0.266 4.086 4.350 0.004 0.000 0.197 317 E C 2.064 178.597 176.600 -0.112 0.000 0.997 317 E CA 1.588 57.886 56.400 -0.169 0.000 0.810 317 E CB -0.162 29.460 29.700 -0.131 0.000 0.738 317 E HN 0.612 nan 8.360 nan 0.000 0.467 318 A N 0.607 123.381 122.820 -0.076 0.000 1.984 318 A HA -0.022 4.300 4.320 0.004 0.000 0.214 318 A C 1.981 179.549 177.584 -0.027 0.000 1.173 318 A CA 1.060 53.069 52.037 -0.047 0.000 0.673 318 A CB -0.171 18.806 19.000 -0.039 0.000 0.830 318 A HN 0.165 nan 8.150 nan 0.000 0.453 319 K N -0.086 120.296 120.400 -0.030 0.000 2.155 319 K HA 0.106 4.428 4.320 0.004 0.000 0.203 319 K C 1.193 177.820 176.600 0.045 0.000 1.052 319 K CA 1.240 57.527 56.287 -0.000 0.000 0.948 319 K CB -0.257 32.234 32.500 -0.015 0.000 0.728 319 K HN 0.401 nan 8.250 nan 0.000 0.448 320 L N 0.277 121.522 121.223 0.036 0.000 2.640 320 L HA 0.189 4.531 4.340 0.004 0.000 0.230 320 L C 0.095 177.031 176.870 0.110 0.000 1.123 320 L CA -0.197 54.734 54.840 0.150 0.000 0.900 320 L CB -0.297 41.840 42.059 0.130 0.000 1.146 320 L HN 0.296 nan 8.230 nan 0.000 0.484 321 N N 1.294 120.005 118.700 0.018 0.000 2.725 321 N HA -0.202 4.540 4.740 0.004 0.000 0.251 321 N C -0.498 174.996 175.510 -0.027 0.000 1.031 321 N CA 0.352 53.400 53.050 -0.004 0.000 0.720 321 N CB -1.100 37.396 38.487 0.016 0.000 0.930 321 N HN 0.254 nan 8.380 nan 0.000 0.543 322 L N 0.714 121.876 121.223 -0.103 0.000 2.367 322 L HA 0.197 4.539 4.340 0.004 0.000 0.275 322 L C 1.006 177.813 176.870 -0.106 0.000 1.129 322 L CA -0.605 54.141 54.840 -0.158 0.000 0.839 322 L CB 0.298 42.103 42.059 -0.423 0.000 1.133 322 L HN 0.403 nan 8.230 nan 0.000 0.453 323 D N 2.851 123.217 120.400 -0.057 0.000 2.378 323 D HA 0.056 4.698 4.640 0.004 0.000 0.238 323 D C -1.953 174.323 176.300 -0.040 0.000 1.180 323 D CA -1.231 52.751 54.000 -0.031 0.000 0.895 323 D CB 0.395 41.194 40.800 -0.002 0.000 1.192 323 D HN 0.233 nan 8.370 nan 0.000 0.438 324 P HA -0.217 nan 4.420 nan 0.000 0.217 324 P C 1.238 178.540 177.300 0.003 0.000 1.148 324 P CA 2.022 65.113 63.100 -0.014 0.000 0.834 324 P CB -0.201 31.496 31.700 -0.004 0.000 0.783 325 T N -4.218 110.346 114.554 0.018 0.000 3.035 325 T HA -0.005 4.347 4.350 0.004 0.000 0.268 325 T C 1.672 176.411 174.700 0.066 0.000 1.109 325 T CA 0.543 62.670 62.100 0.045 0.000 1.119 325 T CB -0.445 68.457 68.868 0.056 0.000 0.900 325 T HN -0.033 nan 8.240 nan 0.000 0.503 326 K N 1.816 122.233 120.400 0.029 0.000 1.991 326 K HA 0.073 4.395 4.320 0.004 0.000 0.212 326 K C 1.918 178.565 176.600 0.079 0.000 1.049 326 K CA 1.144 57.447 56.287 0.025 0.000 0.932 326 K CB -0.734 31.625 32.500 -0.235 0.000 0.717 326 K HN 0.443 nan 8.250 nan 0.000 0.441 327 L N 1.347 122.582 121.223 0.019 0.000 2.653 327 L HA 0.157 4.499 4.340 0.004 0.000 0.232 327 L C 1.856 178.789 176.870 0.105 0.000 1.169 327 L CA -0.256 54.630 54.840 0.076 0.000 0.951 327 L CB -0.295 41.777 42.059 0.021 0.000 1.181 327 L HN 0.063 nan 8.230 nan 0.000 0.460 328 I N 0.922 121.556 120.570 0.105 0.000 2.127 328 I HA -0.207 3.965 4.170 0.004 0.000 0.241 328 I C -0.159 176.055 176.117 0.162 0.000 1.075 328 I CA 1.594 62.964 61.300 0.116 0.000 1.334 328 I CB -1.415 36.642 38.000 0.096 0.000 1.040 328 I HN 0.248 nan 8.210 nan 0.000 0.405 329 P HA -0.136 nan 4.420 nan 0.000 0.215 329 P C 1.681 179.119 177.300 0.230 0.000 1.157 329 P CA 1.696 64.902 63.100 0.177 0.000 0.868 329 P CB -0.127 31.675 31.700 0.170 0.000 0.788 330 T N -0.347 114.334 114.554 0.211 0.000 2.595 330 T HA -0.187 4.165 4.350 0.004 0.000 0.264 330 T C 1.798 176.601 174.700 0.173 0.000 1.058 330 T CA 1.474 63.693 62.100 0.198 0.000 1.166 330 T CB -0.748 68.234 68.868 0.189 0.000 0.863 330 T HN 0.133 nan 8.240 nan 0.000 0.415 331 R N 0.074 120.658 120.500 0.140 0.000 2.117 331 R HA -0.148 4.194 4.340 0.004 0.000 0.243 331 R C 2.519 178.883 176.300 0.105 0.000 1.143 331 R CA 1.427 57.585 56.100 0.095 0.000 0.968 331 R CB -0.516 29.826 30.300 0.070 0.000 0.863 331 R HN 0.541 nan 8.270 nan 0.000 0.444 332 H N 0.589 119.707 119.070 0.080 0.000 2.387 332 H HA -0.059 4.499 4.556 0.004 0.000 0.299 332 H C 1.801 177.196 175.328 0.113 0.000 1.090 332 H CA 1.615 57.712 56.048 0.082 0.000 1.332 332 H CB 0.216 30.037 29.762 0.099 0.000 1.386 332 H HN -0.001 nan 8.280 nan 0.000 0.516 333 V N 1.317 121.436 119.914 0.341 0.000 2.379 333 V HA -0.232 3.890 4.120 0.004 0.000 0.245 333 V C 2.992 179.223 176.094 0.227 0.000 1.044 333 V CA 1.671 64.219 62.300 0.414 0.000 1.036 333 V CB -0.629 31.459 31.823 0.441 0.000 0.664 333 V HN 0.360 nan 8.190 nan 0.000 0.453 334 M N 0.261 119.931 119.600 0.118 0.000 2.065 334 M HA -0.206 4.276 4.480 0.004 0.000 0.259 334 M C 2.421 178.697 176.300 -0.041 0.000 1.069 334 M CA 2.442 57.762 55.300 0.034 0.000 1.110 334 M CB -0.279 32.325 32.600 0.006 0.000 1.328 334 M HN 0.410 nan 8.290 nan 0.000 0.405 335 S N -0.456 115.196 115.700 -0.080 0.000 2.442 335 S HA -0.223 4.249 4.470 0.004 0.000 0.236 335 S C 1.678 176.137 174.600 -0.236 0.000 1.007 335 S CA 1.897 60.008 58.200 -0.147 0.000 0.965 335 S CB -0.382 62.728 63.200 -0.151 0.000 0.773 335 S HN 0.721 nan 8.310 nan 0.000 0.504 336 E N -1.783 118.233 120.200 -0.307 0.000 2.389 336 E HA 0.077 4.429 4.350 0.004 0.000 0.199 336 E C 0.409 176.569 176.600 -0.734 0.000 0.978 336 E CA 0.270 56.339 56.400 -0.552 0.000 0.912 336 E CB 0.187 29.460 29.700 -0.712 0.000 0.907 336 E HN 0.746 nan 8.360 nan 0.000 0.494 337 Y N -1.272 119.003 120.300 -0.041 0.000 2.590 337 Y HA 0.346 4.898 4.550 0.004 0.000 0.263 337 Y C 0.925 176.774 175.900 -0.086 0.000 1.069 337 Y CA 0.008 58.087 58.100 -0.034 0.000 1.242 337 Y CB 1.315 39.723 38.460 -0.086 0.000 1.357 337 Y HN 0.167 nan 8.280 nan 0.000 0.556 338 G N 1.672 110.481 108.800 0.015 0.000 2.539 338 G HA2 -0.331 3.632 3.960 0.004 0.000 0.256 338 G HA3 -0.331 3.632 3.960 0.004 0.000 0.256 338 G C -0.372 174.533 174.900 0.009 0.000 1.233 338 G CA -0.093 44.993 45.100 -0.023 0.000 0.936 338 G HN 0.293 nan 8.290 nan 0.000 0.571 339 N N 1.136 119.849 118.700 0.021 0.000 2.500 339 N HA 0.426 5.168 4.740 0.004 0.000 0.236 339 N C 0.994 176.591 175.510 0.145 0.000 1.022 339 N CA -0.237 52.867 53.050 0.089 0.000 0.935 339 N CB 0.288 38.849 38.487 0.123 0.000 1.147 339 N HN 0.480 nan 8.380 nan 0.000 0.512 340 M N 1.850 121.479 119.600 0.048 0.000 2.626 340 M HA 0.053 4.536 4.480 0.004 0.000 0.262 340 M C 0.886 177.165 176.300 -0.036 0.000 1.256 340 M CA -0.140 55.138 55.300 -0.036 0.000 0.981 340 M CB -0.307 32.156 32.600 -0.228 0.000 1.492 340 M HN 0.604 nan 8.290 nan 0.000 0.474 341 S N 0.518 116.267 115.700 0.082 0.000 3.426 341 S HA -0.279 4.193 4.470 0.004 0.000 0.630 341 S C 1.412 175.934 174.600 -0.130 0.000 2.670 341 S CA 1.361 59.554 58.200 -0.011 0.000 3.374 341 S CB -1.221 61.885 63.200 -0.157 0.000 0.296 341 S HN 0.736 nan 8.310 nan 0.000 1.445 342 S N 1.705 117.254 115.700 -0.252 0.000 2.389 342 S HA -0.220 4.252 4.470 0.004 0.000 0.231 342 S C 2.149 176.536 174.600 -0.354 0.000 1.052 342 S CA 2.973 60.978 58.200 -0.324 0.000 1.053 342 S CB -1.595 61.408 63.200 -0.327 0.000 0.886 342 S HN 1.862 nan 8.310 nan 0.000 0.456 343 A N 1.247 123.894 122.820 -0.288 0.000 1.917 343 A HA -0.156 4.166 4.320 0.004 0.000 0.219 343 A C 2.593 180.099 177.584 -0.131 0.000 1.182 343 A CA 1.736 53.624 52.037 -0.248 0.000 0.633 343 A CB -1.846 17.075 19.000 -0.131 0.000 0.819 343 A HN 0.749 nan 8.150 nan 0.000 0.448 344 C N -1.703 117.539 119.300 -0.097 0.000 2.304 344 C HA -0.240 4.222 4.460 0.004 0.000 0.269 344 C C 2.588 177.668 174.990 0.150 0.000 1.136 344 C CA 1.527 60.558 59.018 0.022 0.000 1.796 344 C CB -1.606 26.235 27.740 0.168 0.000 2.017 344 C HN 0.500 nan 8.230 nan 0.000 0.431 345 V N -0.150 119.831 119.914 0.111 0.000 2.439 345 V HA -0.299 3.823 4.120 0.004 0.000 0.253 345 V C 2.137 178.378 176.094 0.246 0.000 1.074 345 V CA 2.459 64.851 62.300 0.155 0.000 1.076 345 V CB -0.774 31.108 31.823 0.099 0.000 0.664 345 V HN 0.716 nan 8.190 nan 0.000 0.461 346 H N -2.848 116.271 119.070 0.082 0.000 2.470 346 H HA -0.064 4.495 4.556 0.004 0.000 0.289 346 H C 2.158 177.517 175.328 0.052 0.000 1.033 346 H CA 1.109 57.172 56.048 0.025 0.000 1.331 346 H CB -0.000 29.762 29.762 0.000 0.000 1.414 346 H HN 0.407 nan 8.280 nan 0.000 0.545 347 F N 0.898 120.887 119.950 0.065 0.000 2.186 347 F HA -0.112 4.417 4.527 0.003 0.000 0.299 347 F C 2.241 178.085 175.800 0.073 0.000 1.090 347 F CA 0.922 58.930 58.000 0.014 0.000 1.307 347 F CB -0.193 38.767 39.000 -0.067 0.000 1.019 347 F HN 0.096 nan 8.300 nan 0.000 0.489 348 I N -0.821 119.915 120.570 0.277 0.000 2.286 348 I HA -0.280 3.893 4.170 0.004 0.000 0.245 348 I C 2.275 178.464 176.117 0.121 0.000 1.104 348 I CA 0.975 62.400 61.300 0.208 0.000 1.397 348 I CB -0.538 37.584 38.000 0.203 0.000 1.072 348 I HN 0.081 nan 8.210 nan 0.000 0.417 349 L N 0.502 121.753 121.223 0.047 0.000 2.042 349 L HA -0.281 4.062 4.340 0.004 0.000 0.210 349 L C 2.268 179.152 176.870 0.024 0.000 1.076 349 L CA 1.601 56.377 54.840 -0.106 0.000 0.749 349 L CB -0.567 41.335 42.059 -0.260 0.000 0.893 349 L HN 0.290 nan 8.230 nan 0.000 0.432 350 D N -0.617 119.800 120.400 0.029 0.000 2.097 350 D HA -0.243 4.399 4.640 0.004 0.000 0.197 350 D C 2.149 178.484 176.300 0.058 0.000 0.984 350 D CA 1.086 55.104 54.000 0.030 0.000 0.826 350 D CB 0.072 40.826 40.800 -0.077 0.000 0.973 350 D HN 0.114 nan 8.370 nan 0.000 0.460 351 Q N -0.225 119.621 119.800 0.076 0.000 2.170 351 Q HA -0.088 4.254 4.340 0.004 0.000 0.203 351 Q C 1.900 177.934 176.000 0.058 0.000 0.976 351 Q CA 1.882 57.724 55.803 0.066 0.000 0.858 351 Q CB -0.681 28.125 28.738 0.112 0.000 0.907 351 Q HN 0.204 nan 8.270 nan 0.000 0.433 352 T N 0.639 115.256 114.554 0.105 0.000 2.777 352 T HA -0.165 4.187 4.350 0.004 0.000 0.266 352 T C 1.576 176.337 174.700 0.101 0.000 1.040 352 T CA 1.696 63.871 62.100 0.124 0.000 1.141 352 T CB -0.207 68.771 68.868 0.185 0.000 0.868 352 T HN 0.608 nan 8.240 nan 0.000 0.444 353 R N 1.325 121.913 120.500 0.147 0.000 2.119 353 R HA 0.136 4.479 4.340 0.004 0.000 0.222 353 R C 2.038 178.339 176.300 0.000 0.000 1.088 353 R CA 0.906 57.038 56.100 0.053 0.000 0.984 353 R CB -0.214 30.132 30.300 0.078 0.000 0.884 353 R HN 0.238 nan 8.270 nan 0.000 0.447 354 K N 0.797 121.206 120.400 0.015 0.000 2.288 354 K HA 0.081 4.403 4.320 0.004 0.000 0.201 354 K C 2.024 178.615 176.600 -0.015 0.000 1.048 354 K CA 1.074 57.358 56.287 -0.005 0.000 0.956 354 K CB 0.082 32.583 32.500 0.001 0.000 0.746 354 K HN 0.288 nan 8.250 nan 0.000 0.461 355 A N 1.174 123.985 122.820 -0.015 0.000 1.975 355 A HA -0.017 4.305 4.320 0.004 0.000 0.215 355 A C 2.153 179.725 177.584 -0.019 0.000 1.170 355 A CA 0.980 53.004 52.037 -0.022 0.000 0.656 355 A CB -0.165 18.822 19.000 -0.021 0.000 0.821 355 A HN 0.111 nan 8.150 nan 0.000 0.449 356 S N -0.005 115.679 115.700 -0.028 0.000 2.402 356 S HA -0.051 4.421 4.470 0.004 0.000 0.229 356 S C 1.777 176.348 174.600 -0.048 0.000 1.021 356 S CA 0.916 59.087 58.200 -0.047 0.000 0.974 356 S CB -0.227 62.919 63.200 -0.091 0.000 0.800 356 S HN 0.425 nan 8.310 nan 0.000 0.484 357 L N 1.845 123.040 121.223 -0.046 0.000 2.109 357 L HA -0.015 4.327 4.340 0.004 0.000 0.207 357 L C 2.073 178.927 176.870 -0.027 0.000 1.086 357 L CA 1.755 56.570 54.840 -0.041 0.000 0.760 357 L CB -1.082 40.955 42.059 -0.038 0.000 0.910 357 L HN 0.380 nan 8.230 nan 0.000 0.437 358 Q N -0.776 119.012 119.800 -0.021 0.000 2.187 358 Q HA -0.075 4.267 4.340 0.004 0.000 0.199 358 Q C 1.209 177.203 176.000 -0.011 0.000 0.957 358 Q CA 1.032 56.827 55.803 -0.013 0.000 0.857 358 Q CB 0.082 28.814 28.738 -0.010 0.000 0.929 358 Q HN 0.451 nan 8.270 nan 0.000 0.453 359 N N -0.173 118.520 118.700 -0.012 0.000 2.383 359 N HA 0.062 4.804 4.740 0.004 0.000 0.192 359 N C 0.492 175.995 175.510 -0.011 0.000 1.141 359 N CA 0.863 53.909 53.050 -0.007 0.000 0.851 359 N CB 0.846 39.331 38.487 -0.003 0.000 0.976 359 N HN 0.345 nan 8.380 nan 0.000 0.465 360 G N 0.539 109.328 108.800 -0.017 0.000 2.198 360 G HA2 -0.323 3.640 3.960 0.004 0.000 0.260 360 G HA3 -0.323 3.640 3.960 0.004 0.000 0.260 360 G C 0.372 175.257 174.900 -0.024 0.000 1.025 360 G CA 0.212 45.300 45.100 -0.020 0.000 0.769 360 G HN 0.393 nan 8.290 nan 0.000 0.507 361 C N 0.270 119.551 119.300 -0.031 0.000 2.705 361 C HA 0.476 4.938 4.460 0.004 0.000 0.382 361 C C 2.391 177.351 174.990 -0.049 0.000 1.322 361 C CA 0.414 59.410 59.018 -0.037 0.000 2.290 361 C CB 1.148 28.860 27.740 -0.047 0.000 2.650 361 C HN 0.953 nan 8.230 nan 0.000 0.695 362 S N -0.203 115.469 115.700 -0.047 0.000 2.470 362 S HA 0.044 4.516 4.470 0.004 0.000 0.225 362 S C 0.541 175.094 174.600 -0.079 0.000 1.006 362 S CA 0.718 58.887 58.200 -0.051 0.000 0.934 362 S CB -0.414 62.766 63.200 -0.033 0.000 0.778 362 S HN 0.991 nan 8.310 nan 0.000 0.517 363 T N -1.240 113.249 114.554 -0.108 0.000 2.901 363 T HA 0.497 4.849 4.350 0.004 0.000 0.293 363 T C 0.690 175.239 174.700 -0.251 0.000 1.084 363 T CA -0.012 61.984 62.100 -0.172 0.000 1.008 363 T CB 1.322 70.090 68.868 -0.167 0.000 1.170 363 T HN 0.128 nan 8.240 nan 0.000 0.509 364 T N -2.126 112.201 114.554 -0.379 0.000 3.227 364 T HA 0.234 4.586 4.350 0.004 0.000 0.257 364 T C 1.298 175.668 174.700 -0.549 0.000 1.162 364 T CA 0.445 62.254 62.100 -0.484 0.000 1.051 364 T CB -0.669 67.741 68.868 -0.764 0.000 0.953 364 T HN 1.010 nan 8.240 nan 0.000 0.535 365 G N 0.965 109.402 108.800 -0.606 0.000 4.222 365 G HA2 0.394 4.356 3.960 0.004 0.000 0.301 365 G HA3 0.394 4.356 3.960 0.004 0.000 0.301 365 G C -0.192 174.442 174.900 -0.444 0.000 1.171 365 G CA -0.792 43.699 45.100 -1.015 0.000 0.937 365 G HN 0.513 nan 8.290 nan 0.000 0.557 366 E N -0.827 119.246 120.200 -0.213 0.000 2.271 366 E HA -0.265 4.088 4.350 0.004 0.000 0.223 366 E C 1.489 178.071 176.600 -0.030 0.000 1.223 366 E CA 0.448 56.808 56.400 -0.065 0.000 0.704 366 E CB -1.543 28.170 29.700 0.022 0.000 1.194 366 E HN 1.220 nan 8.360 nan 0.000 0.375 367 G N -1.059 107.702 108.800 -0.065 0.000 2.245 367 G HA2 -0.333 3.629 3.960 0.004 0.000 0.264 367 G HA3 -0.333 3.629 3.960 0.004 0.000 0.264 367 G C 0.283 175.193 174.900 0.016 0.000 0.985 367 G CA 0.529 45.615 45.100 -0.023 0.000 0.625 367 G HN 0.270 nan 8.290 nan 0.000 0.536 368 L N 1.055 122.312 121.223 0.057 0.000 2.357 368 L HA 0.398 4.740 4.340 0.004 0.000 0.273 368 L C 1.565 178.549 176.870 0.190 0.000 1.080 368 L CA 0.233 55.176 54.840 0.172 0.000 0.803 368 L CB 1.355 43.627 42.059 0.353 0.000 1.174 368 L HN 0.383 nan 8.230 nan 0.000 0.443 369 E N 2.997 123.298 120.200 0.168 0.000 2.046 369 E HA -0.048 4.304 4.350 0.004 0.000 0.190 369 E C -0.051 176.698 176.600 0.248 0.000 0.982 369 E CA 0.940 57.424 56.400 0.141 0.000 0.800 369 E CB 0.411 30.150 29.700 0.066 0.000 0.756 369 E HN 0.561 nan 8.360 nan 0.000 0.449 370 M N 0.103 119.818 119.600 0.191 0.000 2.456 370 M HA 0.494 4.976 4.480 0.004 0.000 0.324 370 M C -0.003 176.055 176.300 -0.404 0.000 1.124 370 M CA -0.596 54.716 55.300 0.019 0.000 0.959 370 M CB 2.399 34.949 32.600 -0.083 0.000 1.692 370 M HN 0.046 nan 8.290 nan 0.000 0.444 371 G N 0.654 108.850 108.800 -1.007 0.000 2.680 371 G HA2 0.726 4.688 3.960 0.004 0.000 0.290 371 G HA3 0.726 4.688 3.960 0.004 0.000 0.290 371 G C -2.118 172.291 174.900 -0.819 0.000 1.355 371 G CA -0.606 43.395 45.100 -1.832 0.000 0.903 371 G HN 0.566 nan 8.290 nan 0.000 0.474 372 V N 0.269 119.704 119.914 -0.798 0.000 2.735 372 V HA 0.804 4.926 4.120 0.004 0.000 0.310 372 V C -1.119 174.620 176.094 -0.591 0.000 1.061 372 V CA -0.923 61.039 62.300 -0.564 0.000 0.913 372 V CB 1.650 33.150 31.823 -0.539 0.000 1.005 372 V HN 0.795 nan 8.190 nan 0.000 0.428 373 L N 5.973 126.869 121.223 -0.546 0.000 2.329 373 L HA 0.728 5.070 4.340 0.004 0.000 0.279 373 L C -1.656 174.893 176.870 -0.534 0.000 1.014 373 L CA -0.284 54.334 54.840 -0.370 0.000 0.814 373 L CB 1.632 43.545 42.059 -0.243 0.000 1.257 373 L HN 0.666 nan 8.230 nan 0.000 0.424 374 F N 2.560 122.428 119.950 -0.136 0.000 2.518 374 F HA 0.669 5.198 4.527 0.004 0.000 0.323 374 F C 0.516 175.997 175.800 -0.530 0.000 1.129 374 F CA -0.705 57.118 58.000 -0.295 0.000 0.920 374 F CB 2.195 41.061 39.000 -0.225 0.000 1.160 374 F HN 0.427 nan 8.300 nan 0.000 0.440 375 G N 3.203 111.819 108.800 -0.307 0.000 2.470 375 G HA2 0.656 4.618 3.960 0.004 0.000 0.320 375 G HA3 0.656 4.618 3.960 0.004 0.000 0.320 375 G C -1.786 172.958 174.900 -0.261 0.000 1.245 375 G CA -0.383 44.547 45.100 -0.283 0.000 0.935 375 G HN 0.277 nan 8.290 nan 0.000 0.476 376 F N 0.827 120.950 119.950 0.287 0.000 2.532 376 F HA 0.887 5.416 4.527 0.003 0.000 0.321 376 F C 0.693 176.680 175.800 0.311 0.000 1.089 376 F CA -0.721 57.455 58.000 0.294 0.000 0.926 376 F CB 2.561 41.734 39.000 0.288 0.000 1.168 376 F HN 0.844 nan 8.300 nan 0.000 0.459 377 G N 0.826 109.960 108.800 0.558 0.000 2.427 377 G HA2 0.470 4.432 3.960 0.004 0.000 0.306 377 G HA3 0.470 4.432 3.960 0.004 0.000 0.306 377 G C -3.357 171.816 174.900 0.455 0.000 1.280 377 G CA -1.225 44.168 45.100 0.488 0.000 0.837 377 G HN 0.244 nan 8.290 nan 0.000 0.482 378 P HA 0.216 nan 4.420 nan 0.000 0.257 378 P C 0.691 178.166 177.300 0.292 0.000 1.153 378 P CA 2.061 65.332 63.100 0.285 0.000 0.762 378 P CB 0.743 32.589 31.700 0.244 0.000 0.743 379 G N 3.118 112.018 108.800 0.167 0.000 4.166 379 G HA2 -0.044 3.918 3.960 0.004 0.000 0.115 379 G HA3 -0.044 3.918 3.960 0.004 0.000 0.115 379 G C -0.556 174.380 174.900 0.060 0.000 1.297 379 G CA -0.371 44.788 45.100 0.097 0.000 1.045 379 G HN 0.555 nan 8.290 nan 0.000 0.346 380 L N 2.956 124.216 121.223 0.062 0.000 2.360 380 L HA 0.615 4.957 4.340 0.004 0.000 0.276 380 L C -0.490 176.420 176.870 0.066 0.000 1.121 380 L CA 0.121 55.020 54.840 0.097 0.000 0.845 380 L CB 1.217 43.331 42.059 0.091 0.000 1.143 380 L HN 0.281 nan 8.230 nan 0.000 0.452 381 T N 5.926 120.521 114.554 0.067 0.000 2.824 381 T HA 0.524 4.876 4.350 0.004 0.000 0.280 381 T C -0.213 174.492 174.700 0.008 0.000 0.995 381 T CA -0.414 61.611 62.100 -0.127 0.000 1.009 381 T CB 1.247 69.684 68.868 -0.718 0.000 0.955 381 T HN 0.272 nan 8.240 nan 0.000 0.452 382 I N 3.177 123.763 120.570 0.026 0.000 2.404 382 I HA 0.394 4.566 4.170 0.004 0.000 0.293 382 I C 0.212 176.360 176.117 0.051 0.000 0.992 382 I CA -0.941 60.475 61.300 0.194 0.000 1.149 382 I CB 1.687 39.864 38.000 0.295 0.000 1.315 382 I HN 0.500 nan 8.210 nan 0.000 0.446 383 E N 4.402 124.634 120.200 0.054 0.000 2.133 383 E HA 0.437 4.790 4.350 0.004 0.000 0.274 383 E C -0.805 175.767 176.600 -0.047 0.000 0.930 383 E CA -0.351 56.029 56.400 -0.033 0.000 0.770 383 E CB 2.030 31.721 29.700 -0.016 0.000 1.104 383 E HN 0.427 nan 8.360 nan 0.000 0.403 384 T N 2.017 116.502 114.554 -0.116 0.000 2.792 384 T HA 0.455 4.807 4.350 0.004 0.000 0.280 384 T C -0.392 174.152 174.700 -0.260 0.000 0.990 384 T CA -0.504 61.431 62.100 -0.275 0.000 0.960 384 T CB 1.219 70.030 68.868 -0.094 0.000 0.939 384 T HN 0.059 nan 8.240 nan 0.000 0.439 385 V N 4.056 123.762 119.914 -0.346 0.000 2.483 385 V HA 0.392 4.514 4.120 0.004 0.000 0.297 385 V C -0.189 175.753 176.094 -0.253 0.000 1.027 385 V CA -0.857 61.302 62.300 -0.235 0.000 0.855 385 V CB 1.942 33.635 31.823 -0.216 0.000 0.995 385 V HN 0.709 nan 8.190 nan 0.000 0.424 386 V N 6.746 126.571 119.914 -0.148 0.000 2.432 386 V HA 0.452 4.574 4.120 0.004 0.000 0.275 386 V C 0.021 175.989 176.094 -0.211 0.000 1.043 386 V CA -0.241 61.916 62.300 -0.238 0.000 0.925 386 V CB 1.234 32.846 31.823 -0.352 0.000 0.985 386 V HN 0.617 nan 8.190 nan 0.000 0.466 387 L N 4.622 125.717 121.223 -0.214 0.000 2.330 387 L HA 0.673 5.016 4.340 0.004 0.000 0.271 387 L C 0.073 176.937 176.870 -0.011 0.000 1.013 387 L CA -0.791 53.994 54.840 -0.091 0.000 0.816 387 L CB 1.644 43.721 42.059 0.029 0.000 1.287 387 L HN 0.394 nan 8.230 nan 0.000 0.435 388 K N 1.898 122.340 120.400 0.070 0.000 2.425 388 K HA 0.313 4.635 4.320 0.004 0.000 0.259 388 K C -0.430 176.294 176.600 0.207 0.000 0.978 388 K CA -0.199 56.129 56.287 0.068 0.000 0.883 388 K CB 1.819 34.252 32.500 -0.112 0.000 1.110 388 K HN 0.808 nan 8.250 nan 0.000 0.436 389 S N 1.396 117.253 115.700 0.263 0.000 2.596 389 S HA 0.308 4.780 4.470 0.004 0.000 0.260 389 S C 0.240 174.746 174.600 -0.157 0.000 1.336 389 S CA -0.682 57.482 58.200 -0.061 0.000 0.993 389 S CB 1.042 64.091 63.200 -0.253 0.000 0.923 389 S HN 0.200 nan 8.310 nan 0.000 0.567 390 V N 3.089 122.811 119.914 -0.320 0.000 2.495 390 V HA 0.486 4.608 4.120 0.004 0.000 0.298 390 V C -2.134 173.842 176.094 -0.197 0.000 1.031 390 V CA -2.099 60.073 62.300 -0.212 0.000 0.871 390 V CB 1.503 33.191 31.823 -0.225 0.000 0.988 390 V HN 0.874 nan 8.190 nan 0.000 0.432 391 P HA 0.202 nan 4.420 nan 0.000 0.271 391 P C -0.430 176.806 177.300 -0.106 0.000 1.216 391 P CA 0.005 63.044 63.100 -0.102 0.000 0.776 391 P CB 0.926 32.589 31.700 -0.061 0.000 0.881 392 I N -0.218 120.290 120.570 -0.103 0.000 2.342 392 I HA 0.377 4.549 4.170 0.004 0.000 0.291 392 I C 0.187 176.267 176.117 -0.062 0.000 1.010 392 I CA -0.769 60.477 61.300 -0.091 0.000 1.308 392 I CB 0.884 38.827 38.000 -0.095 0.000 1.400 392 I HN 0.127 nan 8.210 nan 0.000 0.488 393 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 393 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 393 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 393 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481