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 1z1f_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSGIRKVQ RAEGPATVLA IGTANPPNCV DQSTYADYYF RVTNSEHMTD DATA SEQUENCE LKKKFQRICE RTQIKNRHMY LTEEILKENP NMCAYKAPSL DAREDMMIRE DATA SEQUENCE VPRVGKEAAT KAIKEWGQPM SKITHLIFCT TSGVALPGVD YELIVLLGLD DATA SEQUENCE PSVKRYMMYH QGCFAGGTVL RLAKDLAENN KDARVLIVCS ENTSVTFRGP DATA SEQUENCE SETDMDSLVG QALFADGAAA IIIGSDPVPE VENPLFEIVS TDQQLVPNSH DATA SEQUENCE GAIGGLLREV GLTFYLNKSV PDIISQNIND ALSKAFDPLG ISDYNSIFWI DATA SEQUENCE AHPGGRAILD QVEEKVNLKP EKMKATRDVL SNYGNMSSAC VFFIMDLMRK DATA SEQUENCE KSLEAGLKTT GEGLDWGVLF GFGPGLTIET VVLRSMAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.097 176.094 0.005 0.000 1.182 2 V CA 0.000 62.303 62.300 0.005 0.000 1.235 2 V CB 0.000 31.826 31.823 0.004 0.000 1.184 3 S N 0.801 116.504 115.700 0.006 0.000 2.488 3 S HA 0.409 4.878 4.470 -0.002 0.000 0.310 3 S C 0.859 175.463 174.600 0.007 0.000 1.093 3 S CA 0.181 58.385 58.200 0.006 0.000 1.129 3 S CB 1.145 64.348 63.200 0.006 0.000 0.989 3 S HN 0.413 nan 8.310 nan 0.000 0.479 4 V N 4.781 124.699 119.914 0.007 0.000 2.828 4 V HA -0.106 4.013 4.120 -0.002 0.000 0.260 4 V C 2.175 178.275 176.094 0.009 0.000 1.101 4 V CA 2.004 64.309 62.300 0.009 0.000 1.123 4 V CB -0.891 30.937 31.823 0.009 0.000 0.704 4 V HN 0.810 nan 8.190 nan 0.000 0.493 5 S N 0.714 116.418 115.700 0.008 0.000 2.406 5 S HA 0.016 4.485 4.470 -0.002 0.000 0.224 5 S C 2.079 176.684 174.600 0.007 0.000 1.030 5 S CA 1.027 59.231 58.200 0.007 0.000 0.958 5 S CB -0.175 63.028 63.200 0.006 0.000 0.811 5 S HN 0.656 nan 8.310 nan 0.000 0.489 6 G N 1.987 110.791 108.800 0.007 0.000 2.408 6 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.215 6 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.215 6 G C 1.264 176.169 174.900 0.009 0.000 1.156 6 G CA 0.206 45.310 45.100 0.007 0.000 0.793 6 G HN 0.330 nan 8.290 nan 0.000 0.535 7 I N 0.887 121.462 120.570 0.010 0.000 2.208 7 I HA -0.107 4.062 4.170 -0.002 0.000 0.245 7 I C 2.728 178.853 176.117 0.013 0.000 1.097 7 I CA 1.059 62.366 61.300 0.011 0.000 1.363 7 I CB -0.754 37.253 38.000 0.012 0.000 1.051 7 I HN 0.096 nan 8.210 nan 0.000 0.413 8 R N 1.599 122.106 120.500 0.012 0.000 2.070 8 R HA -0.156 4.183 4.340 -0.002 0.000 0.233 8 R C 2.219 178.526 176.300 0.012 0.000 1.137 8 R CA 1.639 57.747 56.100 0.013 0.000 0.945 8 R CB -0.356 29.951 30.300 0.012 0.000 0.845 8 R HN 0.259 nan 8.270 nan 0.000 0.430 9 K N -0.870 119.536 120.400 0.010 0.000 2.160 9 K HA -0.109 4.209 4.320 -0.002 0.000 0.206 9 K C 1.686 178.291 176.600 0.009 0.000 1.047 9 K CA 1.556 57.848 56.287 0.009 0.000 0.930 9 K CB 0.043 32.547 32.500 0.007 0.000 0.720 9 K HN 0.080 nan 8.250 nan 0.000 0.450 10 V N 0.324 120.244 119.914 0.011 0.000 3.307 10 V HA -0.053 4.065 4.120 -0.002 0.000 0.253 10 V C 1.578 177.681 176.094 0.015 0.000 1.149 10 V CA 0.880 63.187 62.300 0.011 0.000 1.112 10 V CB 0.058 31.887 31.823 0.011 0.000 0.777 10 V HN 0.231 nan 8.190 nan 0.000 0.464 11 Q N 0.756 120.566 119.800 0.017 0.000 2.360 11 Q HA 0.106 4.445 4.340 -0.002 0.000 0.202 11 Q C 0.788 176.802 176.000 0.023 0.000 0.915 11 Q CA -0.065 55.752 55.803 0.022 0.000 0.943 11 Q CB 0.306 29.059 28.738 0.026 0.000 1.064 11 Q HN 0.671 nan 8.270 nan 0.000 0.511 12 R N -0.214 120.296 120.500 0.017 0.000 2.404 12 R HA 0.664 5.003 4.340 -0.002 0.000 0.291 12 R C -0.198 176.107 176.300 0.008 0.000 1.025 12 R CA -0.314 55.794 56.100 0.012 0.000 0.991 12 R CB 0.835 31.140 30.300 0.008 0.000 1.053 12 R HN -0.166 nan 8.270 nan 0.000 0.479 13 A N 1.757 124.578 122.820 0.002 0.000 2.364 13 A HA 0.064 4.383 4.320 -0.002 0.000 0.258 13 A C 0.403 177.987 177.584 -0.001 0.000 1.131 13 A CA -0.107 51.929 52.037 -0.001 0.000 0.800 13 A CB 0.190 19.182 19.000 -0.014 0.000 1.086 13 A HN 0.956 nan 8.150 nan 0.000 0.508 14 E N -0.910 119.289 120.200 -0.001 0.000 2.399 14 E HA 0.158 4.507 4.350 -0.002 0.000 0.206 14 E C 1.070 177.670 176.600 -0.001 0.000 0.812 14 E CA 0.849 57.249 56.400 0.000 0.000 1.138 14 E CB 0.043 29.745 29.700 0.003 0.000 1.140 14 E HN 0.727 nan 8.360 nan 0.000 0.536 15 G N 2.530 111.327 108.800 -0.003 0.000 2.642 15 G HA2 0.465 4.424 3.960 -0.002 0.000 0.291 15 G HA3 0.465 4.424 3.960 -0.002 0.000 0.291 15 G C -2.538 172.356 174.900 -0.009 0.000 1.345 15 G CA -1.072 44.025 45.100 -0.004 0.000 1.043 15 G HN -0.135 nan 8.290 nan 0.000 0.528 16 P HA 0.401 nan 4.420 nan 0.000 0.281 16 P C -0.290 176.997 177.300 -0.023 0.000 1.249 16 P CA -0.117 62.975 63.100 -0.012 0.000 0.810 16 P CB 1.393 33.092 31.700 -0.001 0.000 1.008 17 A N 2.336 125.136 122.820 -0.034 0.000 2.540 17 A HA 0.390 4.709 4.320 -0.002 0.000 0.239 17 A C 0.225 177.790 177.584 -0.032 0.000 1.061 17 A CA 0.721 52.728 52.037 -0.050 0.000 0.758 17 A CB -0.789 18.170 19.000 -0.068 0.000 0.991 17 A HN 0.550 nan 8.150 nan 0.000 0.502 18 T N 1.837 116.369 114.554 -0.038 0.000 2.916 18 T HA 0.432 4.781 4.350 -0.002 0.000 0.298 18 T C -0.486 174.195 174.700 -0.030 0.000 1.031 18 T CA -0.504 61.587 62.100 -0.016 0.000 0.993 18 T CB 1.491 70.350 68.868 -0.015 0.000 1.045 18 T HN 0.467 nan 8.240 nan 0.000 0.454 19 V N 4.716 124.640 119.914 0.017 0.000 2.427 19 V HA 0.195 4.314 4.120 -0.002 0.000 0.268 19 V C 0.898 176.983 176.094 -0.014 0.000 1.046 19 V CA 0.039 62.343 62.300 0.007 0.000 0.970 19 V CB 0.267 32.168 31.823 0.130 0.000 1.001 19 V HN 0.806 nan 8.190 nan 0.000 0.476 20 L N 3.912 125.089 121.223 -0.078 0.000 2.609 20 L HA 0.634 4.973 4.340 -0.002 0.000 0.230 20 L C 0.798 177.654 176.870 -0.024 0.000 1.087 20 L CA 0.523 55.336 54.840 -0.045 0.000 0.874 20 L CB 0.122 42.154 42.059 -0.045 0.000 1.114 20 L HN 0.723 nan 8.230 nan 0.000 0.488 21 A N 0.357 123.131 122.820 -0.076 0.000 2.601 21 A HA 0.822 5.141 4.320 -0.002 0.000 0.291 21 A C -1.501 176.034 177.584 -0.081 0.000 1.075 21 A CA -0.378 51.632 52.037 -0.044 0.000 0.671 21 A CB 1.516 20.517 19.000 0.002 0.000 1.277 21 A HN 0.010 nan 8.150 nan 0.000 0.417 22 I N -0.184 120.346 120.570 -0.067 0.000 2.827 22 I HA 0.697 4.865 4.170 -0.002 0.000 0.298 22 I C 0.180 176.225 176.117 -0.121 0.000 1.235 22 I CA -0.614 60.624 61.300 -0.103 0.000 1.021 22 I CB 2.840 40.804 38.000 -0.060 0.000 1.259 22 I HN 0.990 nan 8.210 nan 0.000 0.427 23 G N 1.691 110.386 108.800 -0.174 0.000 2.706 23 G HA2 0.765 4.723 3.960 -0.002 0.000 0.297 23 G HA3 0.765 4.723 3.960 -0.002 0.000 0.297 23 G C -1.240 173.492 174.900 -0.278 0.000 1.403 23 G CA -0.543 44.448 45.100 -0.181 0.000 0.954 23 G HN 0.681 nan 8.290 nan 0.000 0.500 24 T N -2.143 112.216 114.554 -0.325 0.000 2.894 24 T HA 0.918 5.267 4.350 -0.002 0.000 0.309 24 T C -0.555 174.007 174.700 -0.230 0.000 1.208 24 T CA -0.227 61.583 62.100 -0.483 0.000 1.016 24 T CB 1.958 70.062 68.868 -1.272 0.000 1.192 24 T HN 2.204 nan 8.240 nan 0.000 0.491 25 A N 2.029 124.809 122.820 -0.067 0.000 2.605 25 A HA 0.858 5.177 4.320 -0.002 0.000 0.294 25 A C -1.523 176.147 177.584 0.143 0.000 1.062 25 A CA -1.096 50.971 52.037 0.051 0.000 0.682 25 A CB 1.349 20.370 19.000 0.035 0.000 1.278 25 A HN 0.978 nan 8.150 nan 0.000 0.410 26 N N -0.141 118.651 118.700 0.154 0.000 2.774 26 N HA 0.727 5.466 4.740 -0.002 0.000 0.264 26 N C -3.225 172.432 175.510 0.244 0.000 1.415 26 N CA -1.539 51.614 53.050 0.171 0.000 0.815 26 N CB 0.885 39.401 38.487 0.049 0.000 1.514 26 N HN 0.338 nan 8.380 nan 0.000 0.523 27 P HA 0.190 nan 4.420 nan 0.000 0.271 27 P C -1.834 175.643 177.300 0.294 0.000 1.220 27 P CA -0.828 62.432 63.100 0.266 0.000 0.768 27 P CB 0.449 32.319 31.700 0.283 0.000 0.848 28 P HA -0.228 nan 4.420 nan 0.000 0.218 28 P C 0.287 177.619 177.300 0.053 0.000 1.154 28 P CA 1.365 64.557 63.100 0.153 0.000 0.872 28 P CB -0.239 31.524 31.700 0.105 0.000 0.790 29 N N -0.003 118.724 118.700 0.044 0.000 2.411 29 N HA -0.044 4.695 4.740 -0.002 0.000 0.282 29 N C -1.018 174.418 175.510 -0.124 0.000 1.322 29 N CA 0.199 53.232 53.050 -0.029 0.000 0.943 29 N CB -0.581 37.906 38.487 -0.000 0.000 1.266 29 N HN 0.012 nan 8.380 nan 0.000 0.486 30 C N 3.536 122.703 119.300 -0.221 0.000 2.347 30 C HA 0.438 4.897 4.460 -0.002 0.000 0.353 30 C C 0.420 175.309 174.990 -0.168 0.000 1.273 30 C CA -1.064 57.761 59.018 -0.322 0.000 1.861 30 C CB 0.031 27.555 27.740 -0.360 0.000 2.420 30 C HN 0.528 nan 8.230 nan 0.000 0.542 31 V N 4.969 124.808 119.914 -0.125 0.000 2.384 31 V HA 0.350 4.469 4.120 -0.002 0.000 0.287 31 V C -0.282 175.780 176.094 -0.054 0.000 1.020 31 V CA -0.097 62.165 62.300 -0.063 0.000 0.850 31 V CB 1.330 33.159 31.823 0.009 0.000 0.987 31 V HN 0.924 nan 8.190 nan 0.000 0.436 32 D N 5.112 125.500 120.400 -0.020 0.000 2.390 32 D HA 0.122 4.760 4.640 -0.002 0.000 0.249 32 D C 0.801 177.132 176.300 0.053 0.000 1.144 32 D CA 0.164 54.161 54.000 -0.005 0.000 0.880 32 D CB 1.843 42.641 40.800 -0.004 0.000 1.182 32 D HN 0.645 nan 8.370 nan 0.000 0.451 33 Q N 1.845 121.648 119.800 0.005 0.000 2.079 33 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 33 Q C 1.807 177.837 176.000 0.050 0.000 0.974 33 Q CA 1.191 57.002 55.803 0.013 0.000 0.840 33 Q CB -0.265 28.443 28.738 -0.051 0.000 0.898 33 Q HN 0.674 nan 8.270 nan 0.000 0.430 34 S N -0.372 115.342 115.700 0.025 0.000 2.584 34 S HA -0.061 4.407 4.470 -0.002 0.000 0.240 34 S C 1.393 176.022 174.600 0.050 0.000 0.975 34 S CA 1.264 59.476 58.200 0.020 0.000 0.949 34 S CB -0.300 62.903 63.200 0.005 0.000 0.761 34 S HN 0.389 nan 8.310 nan 0.000 0.536 35 T N -4.185 110.429 114.554 0.101 0.000 3.262 35 T HA 0.273 4.622 4.350 -0.002 0.000 0.300 35 T C 0.718 175.558 174.700 0.233 0.000 0.959 35 T CA -0.487 61.689 62.100 0.127 0.000 0.936 35 T CB -0.595 68.329 68.868 0.093 0.000 1.169 35 T HN 0.224 nan 8.240 nan 0.000 0.532 36 Y N 2.640 123.019 120.300 0.131 0.000 2.220 36 Y HA 0.334 4.883 4.550 -0.002 0.000 0.291 36 Y C 2.636 178.770 175.900 0.390 0.000 1.129 36 Y CA 1.120 59.380 58.100 0.268 0.000 1.161 36 Y CB -0.655 37.913 38.460 0.181 0.000 0.997 36 Y HN 0.349 nan 8.280 nan 0.000 0.522 37 A N 0.188 123.161 122.820 0.255 0.000 1.917 37 A HA -0.257 4.062 4.320 -0.002 0.000 0.219 37 A C 1.893 179.713 177.584 0.393 0.000 1.182 37 A CA 2.344 54.615 52.037 0.390 0.000 0.633 37 A CB -0.882 18.198 19.000 0.133 0.000 0.819 37 A HN 0.511 nan 8.150 nan 0.000 0.448 38 D N -1.977 118.560 120.400 0.229 0.000 2.084 38 D HA -0.118 4.521 4.640 -0.002 0.000 0.196 38 D C 1.741 178.172 176.300 0.219 0.000 0.985 38 D CA 1.547 55.662 54.000 0.191 0.000 0.826 38 D CB -0.594 40.288 40.800 0.136 0.000 0.978 38 D HN 0.554 nan 8.370 nan 0.000 0.456 39 Y N 0.586 120.933 120.300 0.077 0.000 2.081 39 Y HA -0.344 4.206 4.550 -0.001 0.000 0.280 39 Y C 2.281 178.193 175.900 0.020 0.000 1.163 39 Y CA 1.487 59.607 58.100 0.033 0.000 1.135 39 Y CB -0.964 37.504 38.460 0.014 0.000 0.970 39 Y HN 0.049 nan 8.280 nan 0.000 0.498 40 Y N -0.367 119.696 120.300 -0.395 0.000 2.097 40 Y HA -0.286 4.264 4.550 -0.001 0.000 0.282 40 Y C 2.072 177.831 175.900 -0.235 0.000 1.152 40 Y CA 2.169 60.006 58.100 -0.438 0.000 1.136 40 Y CB -1.180 37.104 38.460 -0.294 0.000 0.975 40 Y HN 0.130 nan 8.280 nan 0.000 0.498 41 F N 0.177 119.985 119.950 -0.237 0.000 2.451 41 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 41 F C 2.574 178.241 175.800 -0.221 0.000 1.101 41 F CA 1.447 59.275 58.000 -0.287 0.000 1.436 41 F CB -0.355 38.589 39.000 -0.094 0.000 1.074 41 F HN 0.029 nan 8.300 nan 0.000 0.553 42 R N 0.375 120.852 120.500 -0.039 0.000 2.057 42 R HA -0.061 4.278 4.340 -0.002 0.000 0.224 42 R C 2.078 178.311 176.300 -0.111 0.000 1.136 42 R CA 1.555 57.635 56.100 -0.032 0.000 0.968 42 R CB -0.392 29.930 30.300 0.037 0.000 0.863 42 R HN 0.190 nan 8.270 nan 0.000 0.433 43 V N -1.689 118.092 119.914 -0.222 0.000 3.305 43 V HA 0.042 4.161 4.120 -0.002 0.000 0.269 43 V C 1.086 177.073 176.094 -0.179 0.000 1.157 43 V CA 1.672 63.858 62.300 -0.190 0.000 1.157 43 V CB 0.069 31.728 31.823 -0.273 0.000 0.772 43 V HN 0.251 nan 8.190 nan 0.000 0.498 44 T N 0.347 114.725 114.554 -0.294 0.000 3.014 44 T HA 0.182 4.531 4.350 -0.002 0.000 0.250 44 T C 0.542 175.110 174.700 -0.220 0.000 1.060 44 T CA 0.612 62.519 62.100 -0.322 0.000 1.040 44 T CB -0.378 68.091 68.868 -0.666 0.000 0.971 44 T HN 0.604 nan 8.240 nan 0.000 0.497 45 N N 0.886 119.488 118.700 -0.163 0.000 2.780 45 N HA -0.127 4.612 4.740 -0.002 0.000 0.247 45 N C -0.051 175.457 175.510 -0.004 0.000 1.076 45 N CA 0.636 53.654 53.050 -0.053 0.000 0.688 45 N CB -1.510 36.958 38.487 -0.031 0.000 0.957 45 N HN 0.214 nan 8.380 nan 0.000 0.551 46 S N -0.841 114.808 115.700 -0.084 0.000 2.651 46 S HA 0.121 4.589 4.470 -0.002 0.000 0.246 46 S C 1.207 175.874 174.600 0.111 0.000 1.039 46 S CA -0.661 57.476 58.200 -0.105 0.000 1.013 46 S CB 0.554 63.428 63.200 -0.542 0.000 0.861 46 S HN 0.239 nan 8.310 nan 0.000 0.485 47 E N 2.193 122.507 120.200 0.190 0.000 2.118 47 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 47 E C 1.733 178.406 176.600 0.121 0.000 0.992 47 E CA 1.154 57.662 56.400 0.181 0.000 0.804 47 E CB -0.366 29.413 29.700 0.132 0.000 0.741 47 E HN 0.811 nan 8.360 nan 0.000 0.458 48 H N -0.436 118.672 119.070 0.063 0.000 2.545 48 H HA 0.029 4.585 4.556 -0.001 0.000 0.282 48 H C 1.191 176.548 175.328 0.049 0.000 1.020 48 H CA 0.442 56.513 56.048 0.038 0.000 1.243 48 H CB -0.571 29.201 29.762 0.017 0.000 1.377 48 H HN 0.133 nan 8.280 nan 0.000 0.581 49 M N 2.662 122.034 119.600 -0.380 0.000 2.752 49 M HA 0.009 4.488 4.480 -0.002 0.000 0.216 49 M C 1.580 177.826 176.300 -0.090 0.000 1.261 49 M CA 0.456 55.628 55.300 -0.213 0.000 1.020 49 M CB -0.305 32.255 32.600 -0.067 0.000 1.686 49 M HN 0.316 nan 8.290 nan 0.000 0.447 50 T N -1.231 113.273 114.554 -0.084 0.000 2.654 50 T HA -0.328 4.021 4.350 -0.002 0.000 0.251 50 T C 1.239 175.867 174.700 -0.120 0.000 1.163 50 T CA 2.353 64.397 62.100 -0.094 0.000 1.136 50 T CB -0.656 68.186 68.868 -0.044 0.000 0.839 50 T HN 0.408 nan 8.240 nan 0.000 0.466 51 D N 1.247 121.602 120.400 -0.077 0.000 2.078 51 D HA -0.022 4.617 4.640 -0.002 0.000 0.193 51 D C 2.203 178.459 176.300 -0.073 0.000 0.990 51 D CA 1.287 55.250 54.000 -0.061 0.000 0.827 51 D CB -0.579 40.202 40.800 -0.032 0.000 0.975 51 D HN 0.306 nan 8.370 nan 0.000 0.451 52 L N 1.558 122.754 121.223 -0.045 0.000 2.129 52 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 52 L C 2.141 178.932 176.870 -0.131 0.000 1.087 52 L CA 1.716 56.571 54.840 0.024 0.000 0.757 52 L CB -0.423 41.734 42.059 0.163 0.000 0.896 52 L HN -0.068 nan 8.230 nan 0.000 0.434 53 K N -0.554 119.516 120.400 -0.549 0.000 2.025 53 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 53 K C 2.083 178.471 176.600 -0.354 0.000 1.049 53 K CA 1.650 57.320 56.287 -1.027 0.000 0.933 53 K CB -0.025 31.875 32.500 -1.001 0.000 0.714 53 K HN 0.339 nan 8.250 nan 0.000 0.438 54 K N 0.658 120.934 120.400 -0.207 0.000 2.026 54 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 54 K C 2.202 178.776 176.600 -0.043 0.000 1.048 54 K CA 1.009 57.235 56.287 -0.101 0.000 0.929 54 K CB -0.105 32.350 32.500 -0.074 0.000 0.713 54 K HN -0.030 nan 8.250 nan 0.000 0.439 55 K N 0.808 121.198 120.400 -0.016 0.000 2.152 55 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 55 K C 1.876 178.551 176.600 0.126 0.000 1.048 55 K CA 1.222 57.535 56.287 0.044 0.000 0.933 55 K CB -0.242 32.292 32.500 0.057 0.000 0.721 55 K HN 0.097 nan 8.250 nan 0.000 0.447 56 F N 1.584 121.515 119.950 -0.033 0.000 2.367 56 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 56 F C 2.229 178.048 175.800 0.031 0.000 1.094 56 F CA 0.937 58.965 58.000 0.046 0.000 1.409 56 F CB 0.021 39.128 39.000 0.178 0.000 1.064 56 F HN 0.040 nan 8.300 nan 0.000 0.528 57 Q N 0.495 120.256 119.800 -0.066 0.000 2.123 57 Q HA -0.084 4.254 4.340 -0.002 0.000 0.199 57 Q C 2.376 178.301 176.000 -0.124 0.000 0.966 57 Q CA 0.915 56.634 55.803 -0.140 0.000 0.845 57 Q CB -0.198 28.497 28.738 -0.071 0.000 0.907 57 Q HN 0.331 nan 8.270 nan 0.000 0.439 58 R N 0.345 120.805 120.500 -0.067 0.000 2.094 58 R HA -0.122 4.217 4.340 -0.002 0.000 0.239 58 R C 2.417 178.676 176.300 -0.068 0.000 1.137 58 R CA 1.204 57.275 56.100 -0.049 0.000 0.943 58 R CB -1.143 29.147 30.300 -0.018 0.000 0.850 58 R HN 0.329 nan 8.270 nan 0.000 0.433 59 I N 0.647 121.176 120.570 -0.069 0.000 2.127 59 I HA -0.349 3.820 4.170 -0.002 0.000 0.241 59 I C 2.671 178.691 176.117 -0.161 0.000 1.075 59 I CA 1.414 62.668 61.300 -0.077 0.000 1.334 59 I CB -0.570 37.429 38.000 -0.002 0.000 1.040 59 I HN 0.124 nan 8.210 nan 0.000 0.405 60 C N 0.663 119.776 119.300 -0.313 0.000 2.413 60 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 60 C C 2.675 177.572 174.990 -0.155 0.000 1.265 60 C CA 0.980 59.824 59.018 -0.291 0.000 1.752 60 C CB -1.151 26.356 27.740 -0.388 0.000 1.998 60 C HN 0.498 nan 8.230 nan 0.000 0.489 61 E N 0.669 120.796 120.200 -0.122 0.000 2.001 61 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 61 E C 2.118 178.681 176.600 -0.063 0.000 1.002 61 E CA 1.196 57.550 56.400 -0.076 0.000 0.819 61 E CB -0.296 29.368 29.700 -0.059 0.000 0.769 61 E HN 0.700 nan 8.360 nan 0.000 0.454 62 R N 0.820 121.286 120.500 -0.056 0.000 2.377 62 R HA -0.041 4.297 4.340 -0.002 0.000 0.207 62 R C 1.881 178.153 176.300 -0.047 0.000 1.075 62 R CA 1.185 57.259 56.100 -0.043 0.000 1.035 62 R CB -0.517 29.763 30.300 -0.033 0.000 0.857 62 R HN 0.005 nan 8.270 nan 0.000 0.475 63 T N 0.292 114.808 114.554 -0.064 0.000 2.788 63 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 63 T C 0.811 175.480 174.700 -0.051 0.000 1.044 63 T CA 1.788 63.848 62.100 -0.067 0.000 1.139 63 T CB -0.145 68.667 68.868 -0.094 0.000 0.867 63 T HN 0.581 nan 8.240 nan 0.000 0.454 64 Q N -0.970 118.803 119.800 -0.045 0.000 2.429 64 Q HA -0.100 4.238 4.340 -0.002 0.000 0.232 64 Q C -0.848 175.132 176.000 -0.032 0.000 0.724 64 Q CA 0.622 56.406 55.803 -0.032 0.000 1.287 64 Q CB -1.963 26.761 28.738 -0.024 0.000 1.429 64 Q HN 0.683 nan 8.270 nan 0.000 0.721 65 I N 0.158 120.701 120.570 -0.046 0.000 2.404 65 I HA 0.286 4.455 4.170 -0.002 0.000 0.293 65 I C 1.018 177.103 176.117 -0.053 0.000 0.992 65 I CA -0.471 60.800 61.300 -0.048 0.000 1.149 65 I CB 1.597 39.558 38.000 -0.065 0.000 1.315 65 I HN 0.038 nan 8.210 nan 0.000 0.446 66 K N 4.534 124.904 120.400 -0.049 0.000 2.365 66 K HA 0.226 4.545 4.320 -0.002 0.000 0.195 66 K C 0.283 176.846 176.600 -0.062 0.000 1.079 66 K CA 0.334 56.591 56.287 -0.049 0.000 0.979 66 K CB 0.650 33.126 32.500 -0.041 0.000 0.929 66 K HN 0.708 nan 8.250 nan 0.000 0.523 67 N N -0.141 118.514 118.700 -0.075 0.000 2.494 67 N HA 0.288 5.026 4.740 -0.002 0.000 0.270 67 N C -1.767 173.705 175.510 -0.065 0.000 1.285 67 N CA -0.556 52.440 53.050 -0.090 0.000 0.812 67 N CB 1.877 40.292 38.487 -0.120 0.000 1.557 67 N HN -0.053 nan 8.380 nan 0.000 0.487 68 R N 1.292 121.764 120.500 -0.047 0.000 2.536 68 R HA 0.221 4.559 4.340 -0.002 0.000 0.269 68 R C -1.600 174.758 176.300 0.096 0.000 1.113 68 R CA -0.752 55.381 56.100 0.055 0.000 0.948 68 R CB 1.249 31.534 30.300 -0.025 0.000 1.237 68 R HN 0.576 nan 8.270 nan 0.000 0.441 69 H N 2.584 121.686 119.070 0.054 0.000 2.610 69 H HA 0.416 4.971 4.556 -0.002 0.000 0.336 69 H C -0.006 175.384 175.328 0.103 0.000 1.087 69 H CA 0.274 56.376 56.048 0.090 0.000 1.405 69 H CB 0.865 30.724 29.762 0.162 0.000 1.460 69 H HN 0.243 nan 8.280 nan 0.000 0.538 70 M N 2.726 122.437 119.600 0.185 0.000 2.271 70 M HA 0.085 4.564 4.480 -0.002 0.000 0.285 70 M C -0.039 176.367 176.300 0.177 0.000 1.059 70 M CA -0.798 54.611 55.300 0.181 0.000 0.940 70 M CB 2.081 34.770 32.600 0.147 0.000 1.636 70 M HN 0.653 nan 8.290 nan 0.000 0.460 71 Y N 3.716 124.077 120.300 0.103 0.000 2.163 71 Y HA 0.114 4.662 4.550 -0.003 0.000 0.288 71 Y C 0.325 176.259 175.900 0.057 0.000 1.136 71 Y CA 1.330 59.478 58.100 0.081 0.000 1.147 71 Y CB 0.140 38.648 38.460 0.080 0.000 0.987 71 Y HN 0.570 nan 8.280 nan 0.000 0.509 72 L N 2.957 124.067 121.223 -0.188 0.000 2.559 72 L HA 0.065 4.403 4.340 -0.002 0.000 0.274 72 L C 0.506 177.260 176.870 -0.194 0.000 1.205 72 L CA 0.602 55.255 54.840 -0.312 0.000 0.907 72 L CB -0.072 41.870 42.059 -0.196 0.000 1.153 72 L HN 0.338 nan 8.230 nan 0.000 0.490 73 T N -1.754 112.666 114.554 -0.223 0.000 2.942 73 T HA 0.190 4.539 4.350 -0.002 0.000 0.289 73 T C 0.683 175.383 174.700 0.002 0.000 1.044 73 T CA -0.898 61.152 62.100 -0.083 0.000 1.023 73 T CB 1.781 70.581 68.868 -0.113 0.000 1.123 73 T HN 0.648 nan 8.240 nan 0.000 0.512 74 E N -0.304 119.963 120.200 0.112 0.000 2.396 74 E HA -0.202 4.146 4.350 -0.002 0.000 0.200 74 E C 1.468 178.103 176.600 0.059 0.000 1.023 74 E CA 1.021 57.529 56.400 0.180 0.000 0.857 74 E CB 0.122 29.979 29.700 0.260 0.000 0.775 74 E HN 0.677 nan 8.360 nan 0.000 0.525 75 E N 0.600 120.804 120.200 0.007 0.000 2.057 75 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 75 E C 1.849 178.429 176.600 -0.032 0.000 0.969 75 E CA 0.832 57.226 56.400 -0.009 0.000 0.812 75 E CB -0.255 29.434 29.700 -0.018 0.000 0.777 75 E HN 0.315 nan 8.360 nan 0.000 0.455 76 I N 0.454 120.977 120.570 -0.078 0.000 2.335 76 I HA -0.250 3.919 4.170 -0.002 0.000 0.251 76 I C 1.612 177.683 176.117 -0.076 0.000 1.129 76 I CA 0.519 61.759 61.300 -0.101 0.000 1.402 76 I CB -0.126 37.735 38.000 -0.232 0.000 1.069 76 I HN 0.158 nan 8.210 nan 0.000 0.424 77 L N 0.218 121.392 121.223 -0.082 0.000 2.240 77 L HA -0.099 4.240 4.340 -0.002 0.000 0.211 77 L C 2.282 179.140 176.870 -0.019 0.000 1.106 77 L CA 1.553 56.349 54.840 -0.074 0.000 0.793 77 L CB -0.711 41.282 42.059 -0.110 0.000 0.927 77 L HN 0.101 nan 8.230 nan 0.000 0.446 78 K N -0.048 120.346 120.400 -0.009 0.000 2.031 78 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 78 K C 1.610 178.213 176.600 0.006 0.000 1.049 78 K CA 1.330 57.619 56.287 0.003 0.000 0.939 78 K CB -0.059 32.446 32.500 0.008 0.000 0.717 78 K HN 0.398 nan 8.250 nan 0.000 0.438 79 E N 0.752 120.954 120.200 0.004 0.000 2.516 79 E HA -0.036 4.313 4.350 -0.002 0.000 0.199 79 E C -0.131 176.480 176.600 0.017 0.000 1.069 79 E CA 0.329 56.736 56.400 0.011 0.000 0.876 79 E CB 0.016 29.724 29.700 0.012 0.000 0.843 79 E HN 0.194 nan 8.360 nan 0.000 0.530 80 N N 0.734 119.444 118.700 0.018 0.000 2.752 80 N HA 0.112 4.850 4.740 -0.002 0.000 0.260 80 N C -2.342 173.193 175.510 0.041 0.000 1.562 80 N CA -1.024 52.045 53.050 0.032 0.000 0.788 80 N CB 1.460 39.970 38.487 0.038 0.000 1.192 80 N HN -0.048 nan 8.380 nan 0.000 0.503 81 P HA -0.072 nan 4.420 nan 0.000 0.216 81 P C 1.143 178.469 177.300 0.043 0.000 1.150 81 P CA 1.084 64.203 63.100 0.031 0.000 0.837 81 P CB 0.443 32.154 31.700 0.018 0.000 0.786 82 N N -1.290 117.435 118.700 0.042 0.000 2.443 82 N HA -0.080 4.658 4.740 -0.002 0.000 0.184 82 N C 1.432 176.984 175.510 0.071 0.000 1.037 82 N CA 1.119 54.195 53.050 0.043 0.000 0.896 82 N CB -0.410 38.097 38.487 0.034 0.000 0.959 82 N HN 0.302 nan 8.380 nan 0.000 0.442 83 M N -1.050 118.618 119.600 0.113 0.000 2.509 83 M HA 0.057 4.536 4.480 -0.002 0.000 0.250 83 M C 1.425 177.916 176.300 0.319 0.000 1.132 83 M CA 0.285 55.709 55.300 0.208 0.000 1.080 83 M CB 0.423 33.152 32.600 0.215 0.000 1.408 83 M HN 0.082 nan 8.290 nan 0.000 0.484 84 C N 0.391 119.819 119.300 0.215 0.000 2.590 84 C HA 0.374 4.833 4.460 -0.002 0.000 0.272 84 C C 1.616 176.615 174.990 0.015 0.000 1.338 84 C CA -0.726 58.408 59.018 0.193 0.000 1.746 84 C CB -1.049 26.749 27.740 0.097 0.000 2.020 84 C HN 0.459 nan 8.230 nan 0.000 0.531 85 A N -0.136 122.698 122.820 0.024 0.000 2.366 85 A HA 0.352 4.670 4.320 -0.002 0.000 0.249 85 A C 0.756 178.351 177.584 0.018 0.000 1.084 85 A CA -0.136 51.904 52.037 0.004 0.000 0.794 85 A CB -0.008 19.000 19.000 0.013 0.000 1.034 85 A HN 0.459 nan 8.150 nan 0.000 0.491 86 Y N 0.993 121.229 120.300 -0.107 0.000 2.036 86 Y HA -0.015 4.532 4.550 -0.003 0.000 0.273 86 Y C 0.482 176.342 175.900 -0.066 0.000 1.135 86 Y CA 2.172 60.205 58.100 -0.111 0.000 1.106 86 Y CB -0.103 38.293 38.460 -0.107 0.000 0.976 86 Y HN 0.473 nan 8.280 nan 0.000 0.483 87 K N 0.394 120.625 120.400 -0.281 0.000 2.502 87 K HA 0.686 5.005 4.320 -0.002 0.000 0.254 87 K C -1.660 174.866 176.600 -0.124 0.000 0.947 87 K CA 0.094 56.173 56.287 -0.345 0.000 0.834 87 K CB 1.587 33.816 32.500 -0.450 0.000 1.112 87 K HN 0.331 nan 8.250 nan 0.000 0.427 88 A N 4.022 126.791 122.820 -0.086 0.000 2.540 88 A HA 0.543 4.862 4.320 -0.002 0.000 0.297 88 A C -2.814 174.756 177.584 -0.024 0.000 1.056 88 A CA -1.537 50.479 52.037 -0.036 0.000 0.700 88 A CB 1.030 20.024 19.000 -0.010 0.000 1.280 88 A HN 0.472 nan 8.150 nan 0.000 0.398 89 P HA 0.033 nan 4.420 nan 0.000 0.255 89 P C 0.414 177.718 177.300 0.007 0.000 1.173 89 P CA 1.041 64.136 63.100 -0.008 0.000 0.780 89 P CB 0.427 32.123 31.700 -0.006 0.000 0.758 90 S N 1.770 117.478 115.700 0.013 0.000 2.822 90 S HA -0.001 4.468 4.470 -0.002 0.000 0.251 90 S C 1.284 175.905 174.600 0.036 0.000 0.946 90 S CA -0.464 57.755 58.200 0.032 0.000 1.377 90 S CB -0.480 62.750 63.200 0.050 0.000 1.230 90 S HN 0.207 nan 8.310 nan 0.000 0.671 91 L N 2.896 124.131 121.223 0.022 0.000 2.021 91 L HA -0.155 4.183 4.340 -0.002 0.000 0.215 91 L C 1.495 178.379 176.870 0.023 0.000 1.074 91 L CA 2.452 57.304 54.840 0.020 0.000 0.760 91 L CB -1.237 40.823 42.059 0.002 0.000 0.889 91 L HN 0.266 nan 8.230 nan 0.000 0.433 92 D N -0.072 120.339 120.400 0.018 0.000 2.104 92 D HA -0.153 4.485 4.640 -0.002 0.000 0.194 92 D C 2.202 178.520 176.300 0.031 0.000 0.994 92 D CA 1.638 55.649 54.000 0.018 0.000 0.830 92 D CB -0.060 40.748 40.800 0.013 0.000 0.959 92 D HN 0.459 nan 8.370 nan 0.000 0.452 93 A N 1.001 123.845 122.820 0.041 0.000 1.877 93 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 93 A C 2.200 179.828 177.584 0.073 0.000 1.186 93 A CA 1.548 53.619 52.037 0.056 0.000 0.620 93 A CB -0.497 18.539 19.000 0.060 0.000 0.822 93 A HN 0.126 nan 8.150 nan 0.000 0.443 94 R N -0.395 120.153 120.500 0.080 0.000 2.083 94 R HA -0.123 4.215 4.340 -0.002 0.000 0.237 94 R C 2.140 178.486 176.300 0.077 0.000 1.137 94 R CA 1.468 57.627 56.100 0.099 0.000 0.951 94 R CB -0.337 30.026 30.300 0.104 0.000 0.851 94 R HN 0.492 nan 8.270 nan 0.000 0.434 95 E N 0.753 120.984 120.200 0.052 0.000 2.077 95 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 95 E C 1.563 178.179 176.600 0.026 0.000 0.989 95 E CA 1.172 57.593 56.400 0.034 0.000 0.800 95 E CB -0.213 29.496 29.700 0.015 0.000 0.746 95 E HN 0.327 nan 8.360 nan 0.000 0.452 96 D N 0.097 120.515 120.400 0.030 0.000 2.178 96 D HA -0.104 4.535 4.640 -0.002 0.000 0.201 96 D C 2.002 178.313 176.300 0.018 0.000 0.980 96 D CA 0.888 54.902 54.000 0.024 0.000 0.842 96 D CB -0.147 40.672 40.800 0.032 0.000 0.948 96 D HN 0.262 nan 8.370 nan 0.000 0.472 97 M N -0.844 118.778 119.600 0.036 0.000 2.193 97 M HA -0.022 4.457 4.480 -0.002 0.000 0.265 97 M C 2.147 178.389 176.300 -0.096 0.000 1.071 97 M CA 0.714 56.011 55.300 -0.006 0.000 1.140 97 M CB -0.195 32.492 32.600 0.146 0.000 1.369 97 M HN -0.066 nan 8.290 nan 0.000 0.423 98 M N 1.379 120.969 119.600 -0.017 0.000 2.065 98 M HA -0.142 4.337 4.480 -0.002 0.000 0.259 98 M C 1.971 178.260 176.300 -0.019 0.000 1.069 98 M CA 1.981 57.278 55.300 -0.005 0.000 1.110 98 M CB -0.398 32.227 32.600 0.043 0.000 1.328 98 M HN 0.143 nan 8.290 nan 0.000 0.405 99 I N -1.346 119.216 120.570 -0.012 0.000 2.315 99 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 99 I C 2.574 178.670 176.117 -0.036 0.000 1.117 99 I CA 1.239 62.528 61.300 -0.018 0.000 1.404 99 I CB -0.443 37.553 38.000 -0.007 0.000 1.071 99 I HN 0.325 nan 8.210 nan 0.000 0.419 100 R N 0.728 121.198 120.500 -0.050 0.000 2.062 100 R HA -0.134 4.204 4.340 -0.002 0.000 0.226 100 R C 2.150 178.397 176.300 -0.088 0.000 1.125 100 R CA 1.301 57.367 56.100 -0.055 0.000 0.966 100 R CB 0.058 30.328 30.300 -0.049 0.000 0.861 100 R HN 0.086 nan 8.270 nan 0.000 0.433 101 E N -0.002 120.093 120.200 -0.176 0.000 2.112 101 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 101 E C 1.878 178.430 176.600 -0.080 0.000 0.979 101 E CA 0.791 57.060 56.400 -0.218 0.000 0.814 101 E CB -0.011 29.363 29.700 -0.543 0.000 0.762 101 E HN 0.102 nan 8.360 nan 0.000 0.460 102 V N 1.406 121.300 119.914 -0.035 0.000 2.233 102 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 102 V C -0.907 175.279 176.094 0.153 0.000 1.050 102 V CA 2.373 64.715 62.300 0.070 0.000 1.010 102 V CB -1.364 30.508 31.823 0.081 0.000 0.637 102 V HN 0.259 nan 8.190 nan 0.000 0.444 103 P HA -0.122 nan 4.420 nan 0.000 0.217 103 P C 1.769 179.134 177.300 0.108 0.000 1.150 103 P CA 1.089 64.256 63.100 0.112 0.000 0.832 103 P CB -0.168 31.513 31.700 -0.031 0.000 0.787 104 R N 0.274 120.804 120.500 0.050 0.000 2.080 104 R HA -0.104 4.235 4.340 -0.002 0.000 0.236 104 R C 1.880 178.211 176.300 0.052 0.000 1.137 104 R CA 1.633 57.755 56.100 0.037 0.000 0.943 104 R CB -1.226 29.079 30.300 0.009 0.000 0.846 104 R HN 0.079 nan 8.270 nan 0.000 0.431 105 V N -0.152 119.798 119.914 0.060 0.000 2.548 105 V HA -0.091 4.028 4.120 -0.002 0.000 0.249 105 V C 2.427 178.556 176.094 0.058 0.000 1.055 105 V CA 1.661 64.000 62.300 0.065 0.000 1.065 105 V CB -0.772 31.096 31.823 0.075 0.000 0.681 105 V HN 0.541 nan 8.190 nan 0.000 0.462 106 G N -0.030 108.822 108.800 0.086 0.000 2.422 106 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.218 106 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.218 106 G C 1.617 176.522 174.900 0.008 0.000 1.146 106 G CA 1.053 46.172 45.100 0.031 0.000 0.769 106 G HN 0.519 nan 8.290 nan 0.000 0.547 107 K N 0.649 121.079 120.400 0.050 0.000 2.148 107 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 107 K C 2.265 178.870 176.600 0.008 0.000 1.050 107 K CA 1.299 57.602 56.287 0.027 0.000 0.942 107 K CB -0.154 32.367 32.500 0.035 0.000 0.724 107 K HN 0.413 nan 8.250 nan 0.000 0.446 108 E N 0.199 120.407 120.200 0.014 0.000 2.106 108 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 108 E C 2.003 178.595 176.600 -0.015 0.000 0.984 108 E CA 1.031 57.437 56.400 0.010 0.000 0.806 108 E CB -0.100 29.617 29.700 0.028 0.000 0.750 108 E HN 0.432 nan 8.360 nan 0.000 0.458 109 A N 1.635 124.435 122.820 -0.033 0.000 1.898 109 A HA -0.040 4.278 4.320 -0.002 0.000 0.216 109 A C 2.410 179.940 177.584 -0.090 0.000 1.181 109 A CA 1.504 53.493 52.037 -0.079 0.000 0.620 109 A CB -0.560 18.378 19.000 -0.102 0.000 0.819 109 A HN 0.277 nan 8.150 nan 0.000 0.442 110 A N -0.897 121.876 122.820 -0.077 0.000 1.877 110 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 110 A C 2.304 179.868 177.584 -0.032 0.000 1.186 110 A CA 2.325 54.318 52.037 -0.072 0.000 0.620 110 A CB -1.378 17.587 19.000 -0.058 0.000 0.822 110 A HN 0.411 nan 8.150 nan 0.000 0.443 111 T N 0.255 114.800 114.554 -0.015 0.000 2.665 111 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 111 T C 1.901 176.602 174.700 0.003 0.000 1.035 111 T CA 1.949 64.051 62.100 0.003 0.000 1.151 111 T CB -0.271 68.599 68.868 0.004 0.000 0.862 111 T HN 0.593 nan 8.240 nan 0.000 0.438 112 K N 1.068 121.458 120.400 -0.016 0.000 2.057 112 K HA 0.034 4.353 4.320 -0.002 0.000 0.207 112 K C 2.682 179.273 176.600 -0.015 0.000 1.049 112 K CA 1.192 57.467 56.287 -0.020 0.000 0.931 112 K CB -0.279 32.195 32.500 -0.043 0.000 0.714 112 K HN 0.291 nan 8.250 nan 0.000 0.440 113 A N 1.721 124.521 122.820 -0.034 0.000 1.873 113 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 113 A C 2.098 179.716 177.584 0.056 0.000 1.186 113 A CA 1.225 53.243 52.037 -0.031 0.000 0.616 113 A CB -0.440 18.502 19.000 -0.097 0.000 0.823 113 A HN 0.093 nan 8.150 nan 0.000 0.442 114 I N 0.238 120.858 120.570 0.083 0.000 2.286 114 I HA -0.214 3.954 4.170 -0.002 0.000 0.248 114 I C 2.353 178.569 176.117 0.165 0.000 1.115 114 I CA 1.956 63.382 61.300 0.210 0.000 1.392 114 I CB -1.199 36.901 38.000 0.167 0.000 1.065 114 I HN 0.496 nan 8.210 nan 0.000 0.418 115 K N 1.290 121.737 120.400 0.079 0.000 2.026 115 K HA -0.240 4.079 4.320 -0.002 0.000 0.208 115 K C 2.123 178.752 176.600 0.049 0.000 1.048 115 K CA 1.742 58.055 56.287 0.042 0.000 0.929 115 K CB -0.084 32.427 32.500 0.019 0.000 0.713 115 K HN 0.312 nan 8.250 nan 0.000 0.439 116 E N -0.194 120.046 120.200 0.066 0.000 2.023 116 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 116 E C 1.792 178.469 176.600 0.129 0.000 1.003 116 E CA 1.501 57.941 56.400 0.067 0.000 0.809 116 E CB -0.406 29.323 29.700 0.049 0.000 0.755 116 E HN 0.509 nan 8.360 nan 0.000 0.449 117 W N 0.884 122.157 121.300 -0.045 0.000 2.292 117 W HA -0.238 4.420 4.660 -0.002 0.000 0.304 117 W C 1.560 178.058 176.519 -0.035 0.000 1.228 117 W CA 2.947 60.267 57.345 -0.042 0.000 1.241 117 W CB -0.728 28.706 29.460 -0.043 0.000 1.142 117 W HN 0.469 nan 8.180 nan 0.000 0.520 118 G N -1.042 107.727 108.800 -0.052 0.000 2.205 118 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.261 118 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.261 118 G C 0.588 175.236 174.900 -0.420 0.000 0.980 118 G CA 0.528 45.505 45.100 -0.204 0.000 0.632 118 G HN 0.422 nan 8.290 nan 0.000 0.533 119 Q N 0.580 119.852 119.800 -0.880 0.000 2.256 119 Q HA 0.493 4.832 4.340 -0.002 0.000 0.232 119 Q C -2.335 173.301 176.000 -0.607 0.000 0.965 119 Q CA -1.522 53.650 55.803 -1.053 0.000 0.908 119 Q CB 0.670 28.088 28.738 -2.199 0.000 1.209 119 Q HN 0.245 nan 8.270 nan 0.000 0.489 120 P HA 0.188 nan 4.420 nan 0.000 0.275 120 P C 0.580 177.864 177.300 -0.026 0.000 1.228 120 P CA -0.065 62.942 63.100 -0.155 0.000 0.786 120 P CB 0.617 32.247 31.700 -0.116 0.000 0.927 121 M N 1.133 120.767 119.600 0.055 0.000 2.149 121 M HA -0.203 4.275 4.480 -0.002 0.000 0.261 121 M C 1.942 178.317 176.300 0.125 0.000 1.064 121 M CA 2.331 57.712 55.300 0.136 0.000 1.102 121 M CB -0.827 31.820 32.600 0.079 0.000 1.369 121 M HN 0.477 nan 8.290 nan 0.000 0.408 122 S N 0.337 116.074 115.700 0.062 0.000 2.428 122 S HA -0.185 4.284 4.470 -0.002 0.000 0.240 122 S C 1.628 176.279 174.600 0.084 0.000 1.036 122 S CA 1.169 59.399 58.200 0.050 0.000 1.009 122 S CB -0.535 62.676 63.200 0.017 0.000 0.803 122 S HN 0.401 nan 8.310 nan 0.000 0.486 123 K N 1.047 121.527 120.400 0.134 0.000 2.432 123 K HA 0.267 4.586 4.320 -0.002 0.000 0.196 123 K C 0.577 177.343 176.600 0.277 0.000 1.038 123 K CA 0.088 56.501 56.287 0.210 0.000 0.986 123 K CB -0.451 32.197 32.500 0.246 0.000 0.782 123 K HN 0.549 nan 8.250 nan 0.000 0.485 124 I N 2.576 123.294 120.570 0.247 0.000 2.505 124 I HA -0.077 4.092 4.170 -0.002 0.000 0.287 124 I C 1.602 177.783 176.117 0.106 0.000 1.104 124 I CA 0.049 61.433 61.300 0.141 0.000 1.387 124 I CB 0.824 38.876 38.000 0.087 0.000 1.404 124 I HN 0.104 nan 8.210 nan 0.000 0.528 125 T N 1.364 116.001 114.554 0.139 0.000 3.031 125 T HA 0.104 4.453 4.350 -0.002 0.000 0.254 125 T C 0.540 175.244 174.700 0.007 0.000 1.060 125 T CA 0.423 62.593 62.100 0.116 0.000 1.135 125 T CB -0.025 68.984 68.868 0.236 0.000 0.896 125 T HN 0.512 nan 8.240 nan 0.000 0.472 126 H N -0.326 118.775 119.070 0.051 0.000 2.797 126 H HA 0.783 5.338 4.556 -0.002 0.000 0.372 126 H C -1.115 174.263 175.328 0.083 0.000 1.168 126 H CA -1.291 54.834 56.048 0.128 0.000 1.163 126 H CB 1.791 31.637 29.762 0.140 0.000 1.778 126 H HN 0.118 nan 8.280 nan 0.000 0.551 127 L N 2.676 124.071 121.223 0.287 0.000 2.476 127 L HA 0.505 4.843 4.340 -0.002 0.000 0.269 127 L C -1.471 175.545 176.870 0.244 0.000 0.965 127 L CA -0.614 54.324 54.840 0.163 0.000 0.845 127 L CB 1.043 43.164 42.059 0.104 0.000 1.259 127 L HN 0.630 nan 8.230 nan 0.000 0.403 128 I N 5.032 125.656 120.570 0.089 0.000 2.390 128 I HA 0.285 4.454 4.170 -0.002 0.000 0.283 128 I C -0.982 175.121 176.117 -0.022 0.000 1.016 128 I CA -0.287 61.051 61.300 0.063 0.000 1.151 128 I CB 1.655 39.607 38.000 -0.079 0.000 1.293 128 I HN 0.432 nan 8.210 nan 0.000 0.458 129 F N 6.995 126.903 119.950 -0.070 0.000 2.388 129 F HA 0.469 4.995 4.527 -0.002 0.000 0.358 129 F C -0.069 175.625 175.800 -0.176 0.000 1.122 129 F CA -0.538 57.385 58.000 -0.129 0.000 1.056 129 F CB 0.986 39.897 39.000 -0.149 0.000 1.155 129 F HN 0.462 nan 8.300 nan 0.000 0.461 130 C N 6.466 125.721 119.300 -0.075 0.000 2.291 130 C HA 0.706 5.165 4.460 -0.002 0.000 0.322 130 C C -0.373 174.637 174.990 0.032 0.000 1.205 130 C CA -0.021 58.980 59.018 -0.029 0.000 1.495 130 C CB -0.225 27.461 27.740 -0.089 0.000 2.127 130 C HN 0.931 nan 8.230 nan 0.000 0.452 131 T N 3.099 117.706 114.554 0.088 0.000 2.906 131 T HA 0.358 4.707 4.350 -0.002 0.000 0.295 131 T C 1.104 175.850 174.700 0.078 0.000 1.075 131 T CA -0.110 62.064 62.100 0.124 0.000 1.005 131 T CB 1.936 70.949 68.868 0.242 0.000 1.136 131 T HN 0.630 nan 8.240 nan 0.000 0.498 132 T N 1.605 116.202 114.554 0.071 0.000 2.904 132 T HA 0.186 4.535 4.350 -0.002 0.000 0.267 132 T C 0.658 175.486 174.700 0.214 0.000 1.059 132 T CA 1.115 63.260 62.100 0.076 0.000 1.137 132 T CB -0.109 68.756 68.868 -0.006 0.000 0.879 132 T HN 0.509 nan 8.240 nan 0.000 0.467 133 S N -2.531 113.298 115.700 0.215 0.000 2.714 133 S HA 0.502 4.971 4.470 -0.002 0.000 0.280 133 S C -1.059 173.661 174.600 0.200 0.000 1.200 133 S CA 0.210 58.558 58.200 0.246 0.000 0.900 133 S CB 1.094 64.426 63.200 0.220 0.000 1.235 133 S HN 0.705 nan 8.310 nan 0.000 0.512 134 G N 0.796 109.656 108.800 0.099 0.000 2.953 134 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.203 134 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.203 134 G C -0.662 174.231 174.900 -0.012 0.000 1.094 134 G CA -0.260 44.879 45.100 0.064 0.000 1.016 134 G HN 1.075 nan 8.290 nan 0.000 0.535 135 V N 0.266 120.082 119.914 -0.164 0.000 2.470 135 V HA 0.696 4.815 4.120 -0.002 0.000 0.276 135 V C 0.817 176.836 176.094 -0.126 0.000 1.040 135 V CA 0.792 62.904 62.300 -0.313 0.000 1.008 135 V CB 0.789 32.436 31.823 -0.292 0.000 0.990 135 V HN 1.810 nan 8.190 nan 0.000 0.477 136 A N 5.988 128.764 122.820 -0.073 0.000 2.604 136 A HA 0.866 5.185 4.320 -0.002 0.000 0.295 136 A C -1.361 176.213 177.584 -0.017 0.000 1.067 136 A CA -0.643 51.373 52.037 -0.035 0.000 0.683 136 A CB 1.590 20.579 19.000 -0.017 0.000 1.281 136 A HN 0.681 nan 8.150 nan 0.000 0.407 137 L N 2.871 124.068 121.223 -0.044 0.000 2.372 137 L HA 0.491 4.830 4.340 -0.002 0.000 0.274 137 L C -1.935 174.864 176.870 -0.118 0.000 0.988 137 L CA -1.514 53.293 54.840 -0.056 0.000 0.833 137 L CB 1.433 43.466 42.059 -0.044 0.000 1.236 137 L HN 0.688 nan 8.230 nan 0.000 0.410 138 P HA 0.175 nan 4.420 nan 0.000 0.269 138 P C 0.206 177.481 177.300 -0.042 0.000 1.215 138 P CA -0.165 62.837 63.100 -0.163 0.000 0.780 138 P CB 0.984 32.432 31.700 -0.420 0.000 0.898 139 G N 0.154 108.978 108.800 0.040 0.000 2.588 139 G HA2 0.186 4.145 3.960 -0.002 0.000 0.278 139 G HA3 0.186 4.145 3.960 -0.002 0.000 0.278 139 G C 1.147 176.048 174.900 0.002 0.000 1.307 139 G CA -0.575 44.575 45.100 0.084 0.000 1.016 139 G HN 0.285 nan 8.290 nan 0.000 0.503 140 V N 1.207 121.051 119.914 -0.116 0.000 2.370 140 V HA -0.227 3.892 4.120 -0.002 0.000 0.252 140 V C 2.795 178.562 176.094 -0.544 0.000 1.068 140 V CA 2.592 64.658 62.300 -0.391 0.000 1.061 140 V CB -0.640 30.772 31.823 -0.686 0.000 0.656 140 V HN 0.917 nan 8.190 nan 0.000 0.455 141 D N -0.435 119.683 120.400 -0.469 0.000 2.123 141 D HA -0.312 4.327 4.640 -0.002 0.000 0.196 141 D C 2.096 178.353 176.300 -0.071 0.000 0.992 141 D CA 1.976 55.854 54.000 -0.202 0.000 0.833 141 D CB -0.767 40.003 40.800 -0.049 0.000 0.954 141 D HN 0.530 nan 8.370 nan 0.000 0.455 142 Y N 1.840 122.070 120.300 -0.116 0.000 2.081 142 Y HA -0.304 4.244 4.550 -0.002 0.000 0.280 142 Y C 2.470 178.335 175.900 -0.058 0.000 1.163 142 Y CA 2.790 60.849 58.100 -0.069 0.000 1.135 142 Y CB -0.451 37.972 38.460 -0.061 0.000 0.970 142 Y HN -0.012 nan 8.280 nan 0.000 0.498 143 E N 0.365 120.537 120.200 -0.046 0.000 2.085 143 E HA -0.209 4.139 4.350 -0.002 0.000 0.194 143 E C 2.182 178.696 176.600 -0.143 0.000 0.994 143 E CA 1.510 57.853 56.400 -0.096 0.000 0.801 143 E CB -0.782 28.914 29.700 -0.007 0.000 0.743 143 E HN 0.512 nan 8.360 nan 0.000 0.453 144 L N 0.491 121.659 121.223 -0.093 0.000 2.042 144 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 144 L C 2.139 178.978 176.870 -0.052 0.000 1.076 144 L CA 1.593 56.438 54.840 0.009 0.000 0.749 144 L CB -0.857 41.322 42.059 0.198 0.000 0.893 144 L HN 0.267 nan 8.230 nan 0.000 0.432 145 I N -0.667 119.827 120.570 -0.126 0.000 2.163 145 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 145 I C 2.703 178.711 176.117 -0.181 0.000 1.085 145 I CA 1.092 62.302 61.300 -0.150 0.000 1.347 145 I CB -1.119 36.756 38.000 -0.208 0.000 1.044 145 I HN 0.094 nan 8.210 nan 0.000 0.408 146 V N 1.186 120.923 119.914 -0.295 0.000 2.216 146 V HA -0.291 3.828 4.120 -0.002 0.000 0.243 146 V C 2.646 178.674 176.094 -0.110 0.000 1.044 146 V CA 1.680 63.846 62.300 -0.223 0.000 0.995 146 V CB -0.690 30.975 31.823 -0.263 0.000 0.633 146 V HN 0.307 nan 8.190 nan 0.000 0.446 147 L N -0.917 120.255 121.223 -0.084 0.000 2.034 147 L HA -0.283 4.055 4.340 -0.002 0.000 0.217 147 L C 2.465 179.320 176.870 -0.025 0.000 1.077 147 L CA 1.648 56.467 54.840 -0.036 0.000 0.769 147 L CB -0.684 41.367 42.059 -0.015 0.000 0.890 147 L HN 0.337 nan 8.230 nan 0.000 0.435 148 L N -0.335 120.872 121.223 -0.026 0.000 2.240 148 L HA 0.077 4.416 4.340 -0.002 0.000 0.211 148 L C 1.408 178.269 176.870 -0.016 0.000 1.106 148 L CA 1.479 56.312 54.840 -0.012 0.000 0.793 148 L CB -0.508 41.550 42.059 -0.002 0.000 0.927 148 L HN 0.432 nan 8.230 nan 0.000 0.446 149 G N -0.582 108.197 108.800 -0.035 0.000 2.171 149 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.238 149 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.238 149 G C 0.346 175.233 174.900 -0.022 0.000 1.039 149 G CA 0.288 45.370 45.100 -0.031 0.000 0.759 149 G HN 0.264 nan 8.290 nan 0.000 0.501 150 L N -0.204 121.002 121.223 -0.028 0.000 2.468 150 L HA 0.252 4.590 4.340 -0.002 0.000 0.253 150 L C 1.168 178.028 176.870 -0.018 0.000 1.237 150 L CA -0.263 54.569 54.840 -0.012 0.000 0.823 150 L CB 0.246 42.296 42.059 -0.014 0.000 1.124 150 L HN 0.288 nan 8.230 nan 0.000 0.504 151 D N 1.473 121.870 120.400 -0.005 0.000 2.372 151 D HA 0.042 4.681 4.640 -0.002 0.000 0.243 151 D C -1.652 174.635 176.300 -0.021 0.000 1.121 151 D CA -1.225 52.769 54.000 -0.009 0.000 0.898 151 D CB 1.604 42.404 40.800 0.000 0.000 1.202 151 D HN 0.291 nan 8.370 nan 0.000 0.428 152 P HA -0.053 nan 4.420 nan 0.000 0.239 152 P C 0.546 177.834 177.300 -0.020 0.000 1.184 152 P CA 0.480 63.569 63.100 -0.018 0.000 0.760 152 P CB 0.157 31.852 31.700 -0.008 0.000 0.884 153 S N -1.959 113.725 115.700 -0.027 0.000 2.663 153 S HA 0.176 4.645 4.470 -0.002 0.000 0.243 153 S C 0.448 175.010 174.600 -0.063 0.000 1.009 153 S CA -0.509 57.667 58.200 -0.040 0.000 0.988 153 S CB -0.661 62.520 63.200 -0.032 0.000 0.896 153 S HN -0.184 nan 8.310 nan 0.000 0.502 154 V N 2.666 122.546 119.914 -0.056 0.000 2.585 154 V HA 0.152 4.270 4.120 -0.002 0.000 0.296 154 V C 0.399 176.426 176.094 -0.112 0.000 1.035 154 V CA -0.070 62.187 62.300 -0.071 0.000 1.084 154 V CB 0.082 31.889 31.823 -0.028 0.000 0.953 154 V HN 0.399 nan 8.190 nan 0.000 0.483 155 K N 5.837 126.122 120.400 -0.192 0.000 2.349 155 K HA 0.311 4.629 4.320 -0.002 0.000 0.288 155 K C 0.122 176.587 176.600 -0.226 0.000 1.058 155 K CA -0.081 56.053 56.287 -0.254 0.000 0.953 155 K CB 0.486 32.793 32.500 -0.321 0.000 0.997 155 K HN 0.607 nan 8.250 nan 0.000 0.477 156 R N 2.520 122.806 120.500 -0.356 0.000 2.536 156 R HA 0.345 4.684 4.340 -0.002 0.000 0.279 156 R C -0.761 175.174 176.300 -0.608 0.000 1.001 156 R CA -0.782 55.158 56.100 -0.266 0.000 1.027 156 R CB 0.801 31.028 30.300 -0.122 0.000 1.096 156 R HN 0.473 nan 8.270 nan 0.000 0.502 157 Y N 0.977 121.284 120.300 0.011 0.000 2.541 157 Y HA 0.218 4.767 4.550 -0.002 0.000 0.350 157 Y C -0.376 175.508 175.900 -0.026 0.000 1.075 157 Y CA -0.819 57.282 58.100 0.001 0.000 1.302 157 Y CB 1.303 39.769 38.460 0.010 0.000 1.094 157 Y HN 0.436 nan 8.280 nan 0.000 0.579 158 M N 4.701 124.312 119.600 0.018 0.000 2.455 158 M HA 0.317 4.796 4.480 -0.002 0.000 0.331 158 M C -1.088 175.124 176.300 -0.147 0.000 1.481 158 M CA -0.107 55.121 55.300 -0.120 0.000 1.362 158 M CB 0.045 32.535 32.600 -0.184 0.000 1.564 158 M HN 0.317 nan 8.290 nan 0.000 0.458 159 M N 5.720 125.241 119.600 -0.131 0.000 2.261 159 M HA 0.240 4.719 4.480 -0.002 0.000 0.349 159 M C -1.232 174.963 176.300 -0.174 0.000 1.305 159 M CA -0.172 55.074 55.300 -0.090 0.000 1.240 159 M CB -1.113 31.463 32.600 -0.040 0.000 1.394 159 M HN 0.384 nan 8.290 nan 0.000 0.438 160 Y N 2.193 122.406 120.300 -0.146 0.000 2.376 160 Y HA 0.315 4.864 4.550 -0.001 0.000 0.325 160 Y C 0.969 176.654 175.900 -0.358 0.000 1.199 160 Y CA -0.205 57.659 58.100 -0.393 0.000 1.206 160 Y CB 0.701 38.765 38.460 -0.659 0.000 1.229 160 Y HN 0.670 nan 8.280 nan 0.000 0.480 161 H N 2.238 121.420 119.070 0.186 0.000 2.445 161 H HA -0.203 4.352 4.556 -0.002 0.000 0.322 161 H C 0.603 175.914 175.328 -0.028 0.000 1.053 161 H CA 0.696 56.770 56.048 0.045 0.000 1.109 161 H CB -0.960 28.823 29.762 0.036 0.000 1.546 161 H HN 0.715 nan 8.280 nan 0.000 0.397 162 Q N 0.398 120.168 119.800 -0.050 0.000 2.061 162 Q HA 0.235 4.574 4.340 -0.002 0.000 0.195 162 Q C 1.611 177.327 176.000 -0.473 0.000 0.967 162 Q CA 1.430 57.099 55.803 -0.223 0.000 0.829 162 Q CB 0.579 29.127 28.738 -0.317 0.000 0.900 162 Q HN 0.797 nan 8.270 nan 0.000 0.450 163 G N -1.140 107.373 108.800 -0.477 0.000 2.357 163 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.643 163 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.643 163 G C 0.240 174.812 174.900 -0.546 0.000 1.358 163 G CA -0.534 44.280 45.100 -0.476 0.000 0.986 163 G HN 0.145 nan 8.290 nan 0.000 0.620 164 C N 0.378 119.484 119.300 -0.323 0.000 2.399 164 C HA -0.020 4.439 4.460 -0.002 0.000 0.296 164 C C 2.396 177.049 174.990 -0.561 0.000 1.415 164 C CA 1.861 60.666 59.018 -0.354 0.000 1.798 164 C CB -2.096 25.602 27.740 -0.070 0.000 1.802 164 C HN 0.698 nan 8.230 nan 0.000 0.549 165 F N 0.393 120.180 119.950 -0.272 0.000 2.765 165 F HA 0.463 4.989 4.527 -0.002 0.000 0.302 165 F C 1.832 177.514 175.800 -0.195 0.000 1.111 165 F CA 0.166 58.015 58.000 -0.252 0.000 1.359 165 F CB -1.047 37.887 39.000 -0.109 0.000 1.097 165 F HN -0.009 nan 8.300 nan 0.000 0.577 166 A N 1.426 123.904 122.820 -0.571 0.000 2.186 166 A HA 0.025 4.344 4.320 -0.002 0.000 0.219 166 A C 2.441 179.970 177.584 -0.090 0.000 1.159 166 A CA 1.409 53.251 52.037 -0.325 0.000 0.680 166 A CB -1.654 17.140 19.000 -0.343 0.000 0.787 166 A HN 0.549 nan 8.150 nan 0.000 0.467 167 G N -0.304 108.421 108.800 -0.126 0.000 2.446 167 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.217 167 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.217 167 G C 1.474 176.345 174.900 -0.047 0.000 1.168 167 G CA 1.163 46.201 45.100 -0.104 0.000 0.771 167 G HN 0.670 nan 8.290 nan 0.000 0.551 168 G N -0.183 108.578 108.800 -0.064 0.000 2.430 168 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.216 168 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.216 168 G C 1.808 176.723 174.900 0.025 0.000 1.146 168 G CA 1.559 46.634 45.100 -0.042 0.000 0.793 168 G HN 0.363 nan 8.290 nan 0.000 0.537 169 T N 1.518 116.122 114.554 0.083 0.000 2.635 169 T HA -0.225 4.123 4.350 -0.002 0.000 0.267 169 T C 2.732 177.448 174.700 0.026 0.000 1.040 169 T CA 2.412 64.564 62.100 0.086 0.000 1.156 169 T CB -0.658 68.285 68.868 0.124 0.000 0.863 169 T HN 0.315 nan 8.240 nan 0.000 0.430 170 V N 0.949 120.880 119.914 0.028 0.000 2.287 170 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 170 V C 2.416 178.489 176.094 -0.034 0.000 1.053 170 V CA 1.646 63.935 62.300 -0.019 0.000 1.027 170 V CB -1.414 30.395 31.823 -0.025 0.000 0.646 170 V HN 0.446 nan 8.190 nan 0.000 0.447 171 L N -0.434 120.809 121.223 0.034 0.000 2.042 171 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 171 L C 3.088 179.927 176.870 -0.052 0.000 1.076 171 L CA 2.355 57.195 54.840 -0.000 0.000 0.749 171 L CB -0.772 41.307 42.059 0.034 0.000 0.893 171 L HN 0.308 nan 8.230 nan 0.000 0.432 172 R N 0.307 120.781 120.500 -0.045 0.000 2.083 172 R HA -0.228 4.111 4.340 -0.002 0.000 0.237 172 R C 2.344 178.597 176.300 -0.078 0.000 1.137 172 R CA 1.945 58.010 56.100 -0.057 0.000 0.951 172 R CB -0.359 29.919 30.300 -0.038 0.000 0.851 172 R HN 0.232 nan 8.270 nan 0.000 0.434 173 L N 0.470 121.639 121.223 -0.090 0.000 2.072 173 L HA 0.008 4.347 4.340 -0.002 0.000 0.205 173 L C 2.274 179.018 176.870 -0.211 0.000 1.079 173 L CA 2.082 56.836 54.840 -0.144 0.000 0.752 173 L CB -0.654 41.312 42.059 -0.155 0.000 0.906 173 L HN 0.172 nan 8.230 nan 0.000 0.436 174 A N -0.202 122.497 122.820 -0.201 0.000 1.940 174 A HA -0.301 4.018 4.320 -0.002 0.000 0.219 174 A C 2.426 179.887 177.584 -0.204 0.000 1.176 174 A CA 2.112 54.009 52.037 -0.233 0.000 0.631 174 A CB -0.720 18.163 19.000 -0.195 0.000 0.814 174 A HN 0.564 nan 8.150 nan 0.000 0.446 175 K N -0.408 119.905 120.400 -0.146 0.000 2.001 175 K HA -0.264 4.054 4.320 -0.002 0.000 0.214 175 K C 1.503 178.029 176.600 -0.124 0.000 1.050 175 K CA 2.079 58.297 56.287 -0.117 0.000 0.934 175 K CB -0.336 32.111 32.500 -0.087 0.000 0.718 175 K HN 0.387 nan 8.250 nan 0.000 0.443 176 D N 0.687 121.014 120.400 -0.122 0.000 2.149 176 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 176 D C 2.026 178.243 176.300 -0.138 0.000 0.990 176 D CA 1.106 55.042 54.000 -0.107 0.000 0.839 176 D CB -0.140 40.608 40.800 -0.086 0.000 0.948 176 D HN 0.290 nan 8.370 nan 0.000 0.460 177 L N 0.500 121.588 121.223 -0.225 0.000 2.027 177 L HA -0.122 4.216 4.340 -0.002 0.000 0.206 177 L C 2.590 179.253 176.870 -0.345 0.000 1.074 177 L CA 1.271 55.903 54.840 -0.347 0.000 0.745 177 L CB -0.534 41.176 42.059 -0.582 0.000 0.898 177 L HN -0.027 nan 8.230 nan 0.000 0.433 178 A N 0.034 122.682 122.820 -0.286 0.000 1.898 178 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 178 A C 2.122 179.634 177.584 -0.119 0.000 1.181 178 A CA 1.403 53.318 52.037 -0.203 0.000 0.620 178 A CB -0.395 18.501 19.000 -0.172 0.000 0.819 178 A HN 0.458 nan 8.150 nan 0.000 0.442 179 E N -0.578 119.561 120.200 -0.101 0.000 2.358 179 E HA -0.089 4.260 4.350 -0.002 0.000 0.195 179 E C 1.620 178.194 176.600 -0.043 0.000 1.010 179 E CA 0.680 57.043 56.400 -0.061 0.000 0.856 179 E CB -0.133 29.535 29.700 -0.053 0.000 0.795 179 E HN 0.739 nan 8.360 nan 0.000 0.504 180 N N 0.530 119.201 118.700 -0.048 0.000 2.388 180 N HA -0.023 4.716 4.740 -0.002 0.000 0.176 180 N C -0.459 175.052 175.510 0.000 0.000 1.062 180 N CA 0.110 53.149 53.050 -0.019 0.000 0.895 180 N CB 0.405 38.884 38.487 -0.012 0.000 1.018 180 N HN 0.037 nan 8.380 nan 0.000 0.456 181 N N 0.872 119.570 118.700 -0.003 0.000 2.407 181 N HA 0.126 4.865 4.740 -0.002 0.000 0.277 181 N C -1.169 174.357 175.510 0.026 0.000 0.995 181 N CA -0.570 52.500 53.050 0.034 0.000 0.903 181 N CB 2.219 40.763 38.487 0.094 0.000 1.218 181 N HN -0.038 nan 8.380 nan 0.000 0.487 182 K N 1.500 121.919 120.400 0.031 0.000 2.436 182 K HA -0.042 4.276 4.320 -0.002 0.000 0.275 182 K C -0.338 176.289 176.600 0.045 0.000 0.999 182 K CA 0.544 56.849 56.287 0.029 0.000 0.980 182 K CB 0.325 32.840 32.500 0.026 0.000 0.919 182 K HN 0.686 nan 8.250 nan 0.000 0.484 183 D N -0.243 120.184 120.400 0.045 0.000 3.046 183 D HA -0.193 4.446 4.640 -0.002 0.000 0.210 183 D C -0.423 175.928 176.300 0.085 0.000 1.124 183 D CA 1.308 55.347 54.000 0.066 0.000 0.986 183 D CB -1.210 39.630 40.800 0.066 0.000 1.118 183 D HN 0.650 nan 8.370 nan 0.000 0.416 184 A N 0.880 123.739 122.820 0.065 0.000 2.451 184 A HA 0.387 4.706 4.320 -0.002 0.000 0.266 184 A C 0.520 178.109 177.584 0.007 0.000 1.119 184 A CA 0.279 52.359 52.037 0.071 0.000 0.786 184 A CB 0.501 19.489 19.000 -0.020 0.000 1.061 184 A HN 0.061 nan 8.150 nan 0.000 0.503 185 R N 2.773 123.299 120.500 0.044 0.000 2.388 185 R HA 0.417 4.756 4.340 -0.002 0.000 0.314 185 R C -1.162 175.067 176.300 -0.118 0.000 0.959 185 R CA -0.476 55.582 56.100 -0.071 0.000 0.851 185 R CB 1.262 31.552 30.300 -0.017 0.000 1.168 185 R HN 0.457 nan 8.270 nan 0.000 0.472 186 V N 4.067 123.860 119.914 -0.202 0.000 2.539 186 V HA 0.373 4.491 4.120 -0.002 0.000 0.292 186 V C -0.047 175.903 176.094 -0.240 0.000 1.045 186 V CA -0.946 61.250 62.300 -0.173 0.000 0.945 186 V CB 1.812 33.499 31.823 -0.228 0.000 0.993 186 V HN 0.469 nan 8.190 nan 0.000 0.464 187 L N 5.840 126.959 121.223 -0.173 0.000 2.305 187 L HA 0.663 5.001 4.340 -0.002 0.000 0.284 187 L C -0.755 175.985 176.870 -0.216 0.000 1.013 187 L CA 0.117 54.828 54.840 -0.216 0.000 0.819 187 L CB 1.090 43.055 42.059 -0.156 0.000 1.227 187 L HN 0.501 nan 8.230 nan 0.000 0.417 188 I N 6.034 126.424 120.570 -0.301 0.000 2.339 188 I HA 0.466 4.634 4.170 -0.002 0.000 0.290 188 I C -0.578 175.284 176.117 -0.425 0.000 0.994 188 I CA -0.373 60.715 61.300 -0.354 0.000 1.191 188 I CB 1.793 39.528 38.000 -0.441 0.000 1.343 188 I HN 0.231 nan 8.210 nan 0.000 0.458 189 V N 5.501 125.130 119.914 -0.476 0.000 2.409 189 V HA 0.295 4.414 4.120 -0.002 0.000 0.290 189 V C -0.745 174.919 176.094 -0.718 0.000 1.017 189 V CA -0.486 61.442 62.300 -0.619 0.000 0.841 189 V CB 1.418 32.770 31.823 -0.785 0.000 1.003 189 V HN 0.814 nan 8.190 nan 0.000 0.426 190 C N 3.747 122.783 119.300 -0.439 0.000 2.225 190 C HA 0.594 5.053 4.460 -0.002 0.000 0.323 190 C C 0.823 175.719 174.990 -0.156 0.000 1.164 190 C CA -0.378 58.489 59.018 -0.252 0.000 1.565 190 C CB 0.095 27.806 27.740 -0.047 0.000 2.124 190 C HN 0.813 nan 8.230 nan 0.000 0.461 191 S N 3.069 118.689 115.700 -0.133 0.000 2.474 191 S HA 0.461 4.930 4.470 -0.002 0.000 0.321 191 S C -0.602 174.046 174.600 0.079 0.000 1.080 191 S CA -0.284 57.928 58.200 0.021 0.000 1.106 191 S CB 0.260 63.532 63.200 0.120 0.000 0.984 191 S HN 0.723 nan 8.310 nan 0.000 0.464 192 E N 3.424 123.655 120.200 0.051 0.000 2.199 192 E HA 0.356 4.705 4.350 -0.002 0.000 0.269 192 E C -0.952 175.683 176.600 0.058 0.000 0.899 192 E CA -0.600 55.823 56.400 0.039 0.000 0.772 192 E CB 1.863 31.561 29.700 -0.003 0.000 1.155 192 E HN 0.694 nan 8.360 nan 0.000 0.408 193 N N -0.161 118.580 118.700 0.068 0.000 2.260 193 N HA 0.118 4.856 4.740 -0.002 0.000 0.293 193 N C 0.112 175.691 175.510 0.116 0.000 1.058 193 N CA -0.286 52.823 53.050 0.099 0.000 0.824 193 N CB 1.269 39.803 38.487 0.079 0.000 1.551 193 N HN 0.309 nan 8.380 nan 0.000 0.475 194 T N -0.775 113.881 114.554 0.169 0.000 3.252 194 T HA 0.059 4.408 4.350 -0.002 0.000 0.250 194 T C 1.064 175.920 174.700 0.259 0.000 1.123 194 T CA 0.159 62.386 62.100 0.213 0.000 1.006 194 T CB -0.262 68.777 68.868 0.285 0.000 0.992 194 T HN 0.316 nan 8.240 nan 0.000 0.547 195 S N 1.346 117.184 115.700 0.231 0.000 2.442 195 S HA -0.070 4.398 4.470 -0.002 0.000 0.236 195 S C 2.136 176.870 174.600 0.223 0.000 1.007 195 S CA 1.275 59.619 58.200 0.239 0.000 0.965 195 S CB -0.369 62.969 63.200 0.230 0.000 0.773 195 S HN 0.759 nan 8.310 nan 0.000 0.504 196 V N -0.224 119.802 119.914 0.187 0.000 3.174 196 V HA 0.089 4.208 4.120 -0.002 0.000 0.254 196 V C 1.864 178.077 176.094 0.197 0.000 1.120 196 V CA 1.272 63.669 62.300 0.162 0.000 1.114 196 V CB -1.078 30.811 31.823 0.110 0.000 0.756 196 V HN 0.525 nan 8.190 nan 0.000 0.467 197 T N -2.533 112.165 114.554 0.240 0.000 3.044 197 T HA 0.267 4.616 4.350 -0.002 0.000 0.250 197 T C 0.450 175.407 174.700 0.428 0.000 1.081 197 T CA -0.083 62.212 62.100 0.324 0.000 1.040 197 T CB -0.402 68.597 68.868 0.218 0.000 0.962 197 T HN 0.409 nan 8.240 nan 0.000 0.506 198 F N 4.272 124.384 119.950 0.269 0.000 2.484 198 F HA 0.504 5.029 4.527 -0.003 0.000 0.360 198 F C 0.549 176.482 175.800 0.222 0.000 1.101 198 F CA -0.895 57.270 58.000 0.274 0.000 1.251 198 F CB 0.554 39.704 39.000 0.250 0.000 1.132 198 F HN 0.264 nan 8.300 nan 0.000 0.570 199 R N 3.405 123.559 120.500 -0.576 0.000 2.764 199 R HA 0.597 4.936 4.340 -0.002 0.000 0.276 199 R C -0.937 175.099 176.300 -0.440 0.000 1.021 199 R CA -0.883 55.028 56.100 -0.315 0.000 0.870 199 R CB 0.210 30.472 30.300 -0.063 0.000 1.293 199 R HN 0.822 nan 8.270 nan 0.000 0.469 200 G N 0.478 109.153 108.800 -0.209 0.000 2.616 200 G HA2 0.519 4.477 3.960 -0.002 0.000 0.268 200 G HA3 0.519 4.477 3.960 -0.002 0.000 0.268 200 G C -2.278 172.519 174.900 -0.172 0.000 1.213 200 G CA -1.341 43.583 45.100 -0.292 0.000 0.926 200 G HN 0.524 nan 8.290 nan 0.000 0.523 201 P HA 0.261 nan 4.420 nan 0.000 0.277 201 P C -0.735 176.297 177.300 -0.447 0.000 1.240 201 P CA -0.206 62.668 63.100 -0.378 0.000 0.798 201 P CB 1.803 33.131 31.700 -0.620 0.000 0.979 202 S N 0.918 116.292 115.700 -0.543 0.000 2.647 202 S HA 0.162 4.630 4.470 -0.002 0.000 0.300 202 S C 0.930 175.305 174.600 -0.376 0.000 1.129 202 S CA -0.547 57.223 58.200 -0.716 0.000 1.029 202 S CB 0.637 62.932 63.200 -1.508 0.000 1.007 202 S HN 0.260 nan 8.310 nan 0.000 0.484 203 E N 2.548 122.595 120.200 -0.254 0.000 2.267 203 E HA -0.114 4.235 4.350 -0.002 0.000 0.197 203 E C 1.773 178.300 176.600 -0.123 0.000 0.998 203 E CA 1.825 58.141 56.400 -0.140 0.000 0.830 203 E CB -0.088 29.555 29.700 -0.095 0.000 0.751 203 E HN 0.874 nan 8.360 nan 0.000 0.491 204 T N -2.419 112.035 114.554 -0.167 0.000 3.015 204 T HA 0.004 4.352 4.350 -0.002 0.000 0.250 204 T C 0.722 175.360 174.700 -0.103 0.000 1.057 204 T CA -0.128 61.907 62.100 -0.109 0.000 1.066 204 T CB 0.324 69.142 68.868 -0.083 0.000 0.959 204 T HN -0.230 nan 8.240 nan 0.000 0.488 205 D N 1.212 121.504 120.400 -0.180 0.000 2.499 205 D HA 0.284 4.923 4.640 -0.002 0.000 0.225 205 D C 0.935 177.184 176.300 -0.085 0.000 1.124 205 D CA -0.384 53.551 54.000 -0.108 0.000 0.938 205 D CB 0.756 41.505 40.800 -0.084 0.000 1.014 205 D HN 0.071 nan 8.370 nan 0.000 0.517 206 M N 1.362 120.943 119.600 -0.032 0.000 2.160 206 M HA -0.048 4.431 4.480 -0.002 0.000 0.264 206 M C 1.205 177.527 176.300 0.037 0.000 1.073 206 M CA 0.945 56.248 55.300 0.005 0.000 1.142 206 M CB -0.761 31.854 32.600 0.026 0.000 1.358 206 M HN 0.194 nan 8.290 nan 0.000 0.422 207 D N 0.466 120.897 120.400 0.051 0.000 2.157 207 D HA -0.187 4.452 4.640 -0.002 0.000 0.191 207 D C 2.102 178.455 176.300 0.089 0.000 1.004 207 D CA 2.001 56.064 54.000 0.105 0.000 0.854 207 D CB -0.321 40.557 40.800 0.130 0.000 0.936 207 D HN 0.281 nan 8.370 nan 0.000 0.446 208 S N -0.746 114.893 115.700 -0.101 0.000 2.382 208 S HA -0.114 4.354 4.470 -0.002 0.000 0.228 208 S C 1.778 176.399 174.600 0.035 0.000 1.027 208 S CA 0.489 58.534 58.200 -0.258 0.000 0.991 208 S CB -0.282 62.776 63.200 -0.237 0.000 0.823 208 S HN 0.209 nan 8.310 nan 0.000 0.469 209 L N 1.623 122.848 121.223 0.005 0.000 2.141 209 L HA 0.075 4.414 4.340 -0.002 0.000 0.209 209 L C 2.133 179.065 176.870 0.103 0.000 1.094 209 L CA 1.448 56.269 54.840 -0.032 0.000 0.763 209 L CB -0.493 41.539 42.059 -0.045 0.000 0.908 209 L HN 0.234 nan 8.230 nan 0.000 0.437 210 V N -0.401 119.602 119.914 0.148 0.000 2.548 210 V HA -0.093 4.026 4.120 -0.002 0.000 0.249 210 V C 2.554 178.656 176.094 0.012 0.000 1.055 210 V CA 1.457 63.840 62.300 0.138 0.000 1.065 210 V CB -1.455 30.435 31.823 0.112 0.000 0.681 210 V HN 0.588 nan 8.190 nan 0.000 0.462 211 G N -0.619 108.220 108.800 0.065 0.000 2.443 211 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.219 211 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.219 211 G C 1.427 176.048 174.900 -0.465 0.000 1.131 211 G CA 0.259 45.057 45.100 -0.503 0.000 0.775 211 G HN 0.463 nan 8.290 nan 0.000 0.547 212 Q N 0.466 120.251 119.800 -0.025 0.000 2.291 212 Q HA 0.054 4.393 4.340 -0.002 0.000 0.206 212 Q C 2.432 178.484 176.000 0.088 0.000 0.976 212 Q CA 1.117 56.926 55.803 0.010 0.000 0.875 212 Q CB -0.314 28.249 28.738 -0.292 0.000 0.927 212 Q HN 0.503 nan 8.270 nan 0.000 0.450 213 A N -0.962 121.893 122.820 0.057 0.000 2.308 213 A HA 0.162 4.481 4.320 -0.002 0.000 0.217 213 A C 1.502 178.984 177.584 -0.170 0.000 1.216 213 A CA 0.172 52.199 52.037 -0.018 0.000 0.864 213 A CB 0.232 19.208 19.000 -0.040 0.000 0.902 213 A HN 0.180 nan 8.150 nan 0.000 0.499 214 L N -1.669 119.374 121.223 -0.300 0.000 2.590 214 L HA 0.413 4.751 4.340 -0.002 0.000 0.181 214 L C -0.101 176.680 176.870 -0.149 0.000 1.134 214 L CA 0.511 55.166 54.840 -0.308 0.000 0.850 214 L CB -0.809 40.958 42.059 -0.486 0.000 1.172 214 L HN 0.261 nan 8.230 nan 0.000 0.498 215 F N 1.094 121.022 119.950 -0.037 0.000 2.612 215 F HA 0.360 4.885 4.527 -0.003 0.000 0.389 215 F C 0.737 176.538 175.800 0.003 0.000 1.055 215 F CA -0.340 57.640 58.000 -0.032 0.000 1.232 215 F CB -1.127 37.838 39.000 -0.058 0.000 1.044 215 F HN 0.100 nan 8.300 nan 0.000 0.560 216 A N 2.370 125.310 122.820 0.200 0.000 2.483 216 A HA 0.754 5.073 4.320 -0.002 0.000 0.286 216 A C -1.029 176.628 177.584 0.121 0.000 1.207 216 A CA -0.847 51.273 52.037 0.139 0.000 0.764 216 A CB 1.089 20.153 19.000 0.105 0.000 1.341 216 A HN 0.508 nan 8.150 nan 0.000 0.428 217 D N -1.176 119.306 120.400 0.137 0.000 2.272 217 D HA 0.708 5.347 4.640 -0.002 0.000 0.247 217 D C 0.007 176.342 176.300 0.058 0.000 0.990 217 D CA 0.940 55.013 54.000 0.121 0.000 0.931 217 D CB 1.715 42.627 40.800 0.187 0.000 1.195 217 D HN 1.231 nan 8.370 nan 0.000 0.477 218 G N -0.938 107.887 108.800 0.041 0.000 2.277 218 G HA2 0.555 4.514 3.960 -0.002 0.000 0.272 218 G HA3 0.555 4.514 3.960 -0.002 0.000 0.272 218 G C -1.446 173.510 174.900 0.094 0.000 1.692 218 G CA -0.268 44.849 45.100 0.028 0.000 0.926 218 G HN 0.554 nan 8.290 nan 0.000 0.720 219 A N 0.215 123.153 122.820 0.198 0.000 2.313 219 A HA 1.159 5.478 4.320 -0.002 0.000 0.323 219 A C 0.257 177.949 177.584 0.180 0.000 1.133 219 A CA 0.026 52.146 52.037 0.138 0.000 0.847 219 A CB 1.853 20.874 19.000 0.035 0.000 1.308 219 A HN 2.645 nan 8.150 nan 0.000 0.475 220 A N -0.440 122.390 122.820 0.017 0.000 2.465 220 A HA 0.733 5.052 4.320 -0.002 0.000 0.292 220 A C -0.527 176.903 177.584 -0.258 0.000 1.041 220 A CA 0.247 52.213 52.037 -0.117 0.000 0.718 220 A CB 0.905 19.931 19.000 0.042 0.000 1.266 220 A HN 2.336 nan 8.150 nan 0.000 0.403 221 A N 2.261 124.917 122.820 -0.274 0.000 2.318 221 A HA 0.821 5.139 4.320 -0.002 0.000 0.324 221 A C -0.638 176.750 177.584 -0.327 0.000 1.170 221 A CA -0.400 51.455 52.037 -0.303 0.000 0.810 221 A CB 0.213 19.081 19.000 -0.220 0.000 1.198 221 A HN 0.954 nan 8.150 nan 0.000 0.484 222 I N 3.005 123.337 120.570 -0.398 0.000 2.466 222 I HA 0.355 4.524 4.170 -0.002 0.000 0.289 222 I C -0.674 175.235 176.117 -0.346 0.000 1.026 222 I CA -0.592 60.486 61.300 -0.369 0.000 1.078 222 I CB 1.699 39.410 38.000 -0.481 0.000 1.249 222 I HN 0.368 nan 8.210 nan 0.000 0.429 223 I N 6.737 127.101 120.570 -0.343 0.000 2.342 223 I HA 0.432 4.601 4.170 -0.002 0.000 0.291 223 I C -0.093 175.798 176.117 -0.377 0.000 1.010 223 I CA -0.214 60.799 61.300 -0.479 0.000 1.308 223 I CB 1.058 38.600 38.000 -0.763 0.000 1.400 223 I HN 0.514 nan 8.210 nan 0.000 0.488 224 I N 5.218 125.581 120.570 -0.345 0.000 2.545 224 I HA 0.688 4.857 4.170 -0.002 0.000 0.292 224 I C 0.059 176.044 176.117 -0.220 0.000 1.040 224 I CA -0.360 60.797 61.300 -0.238 0.000 1.068 224 I CB 2.379 40.259 38.000 -0.200 0.000 1.251 224 I HN 0.627 nan 8.210 nan 0.000 0.424 225 G N 2.908 111.618 108.800 -0.150 0.000 2.702 225 G HA2 0.441 4.399 3.960 -0.002 0.000 0.296 225 G HA3 0.441 4.399 3.960 -0.002 0.000 0.296 225 G C -1.578 173.288 174.900 -0.057 0.000 1.463 225 G CA -0.405 44.633 45.100 -0.104 0.000 0.890 225 G HN 0.434 nan 8.290 nan 0.000 0.534 226 S N 0.725 116.397 115.700 -0.046 0.000 2.610 226 S HA 0.536 5.004 4.470 -0.002 0.000 0.273 226 S C -0.399 174.199 174.600 -0.004 0.000 1.274 226 S CA -0.242 57.942 58.200 -0.027 0.000 1.023 226 S CB 0.873 64.054 63.200 -0.031 0.000 0.962 226 S HN 0.707 nan 8.310 nan 0.000 0.523 227 D N 1.048 121.447 120.400 -0.001 0.000 3.437 227 D HA -0.088 4.551 4.640 -0.002 0.000 0.243 227 D C -2.646 173.666 176.300 0.021 0.000 1.104 227 D CA 0.019 54.023 54.000 0.008 0.000 1.009 227 D CB -1.174 39.633 40.800 0.010 0.000 0.937 227 D HN 0.229 nan 8.370 nan 0.000 0.417 228 P HA 0.020 nan 4.420 nan 0.000 0.263 228 P C 0.193 177.512 177.300 0.031 0.000 1.195 228 P CA -0.211 62.908 63.100 0.033 0.000 0.762 228 P CB 0.693 32.402 31.700 0.016 0.000 0.799 229 V N 7.670 127.610 119.914 0.045 0.000 2.470 229 V HA 0.086 4.205 4.120 -0.002 0.000 0.276 229 V C -1.774 174.326 176.094 0.009 0.000 1.040 229 V CA -1.405 60.908 62.300 0.023 0.000 1.008 229 V CB 0.202 32.035 31.823 0.018 0.000 0.990 229 V HN 0.526 nan 8.190 nan 0.000 0.477 230 P HA 0.025 nan 4.420 nan 0.000 0.261 230 P C 0.631 177.923 177.300 -0.013 0.000 1.173 230 P CA 0.725 63.820 63.100 -0.008 0.000 0.760 230 P CB 0.341 32.035 31.700 -0.009 0.000 0.783 231 E N 0.320 120.511 120.200 -0.015 0.000 5.052 231 E HA -0.216 4.133 4.350 -0.002 0.000 0.167 231 E C 1.398 177.983 176.600 -0.025 0.000 1.146 231 E CA 1.753 58.140 56.400 -0.021 0.000 2.262 231 E CB -2.088 27.598 29.700 -0.023 0.000 1.785 231 E HN 0.260 nan 8.360 nan 0.000 0.455 232 V N 1.307 121.205 119.914 -0.028 0.000 2.323 232 V HA -0.107 4.012 4.120 -0.002 0.000 0.244 232 V C 1.220 177.295 176.094 -0.032 0.000 1.041 232 V CA 2.022 64.294 62.300 -0.047 0.000 1.025 232 V CB -0.259 31.526 31.823 -0.063 0.000 0.656 232 V HN 0.182 nan 8.190 nan 0.000 0.451 233 E N 0.542 120.748 120.200 0.010 0.000 2.222 233 E HA 0.381 4.730 4.350 -0.002 0.000 0.272 233 E C -0.608 176.021 176.600 0.048 0.000 0.982 233 E CA -0.446 56.000 56.400 0.077 0.000 0.842 233 E CB 1.245 31.034 29.700 0.149 0.000 1.144 233 E HN 0.301 nan 8.360 nan 0.000 0.397 234 N N 2.474 121.210 118.700 0.060 0.000 2.491 234 N HA 0.258 4.997 4.740 -0.002 0.000 0.274 234 N C -2.746 172.763 175.510 -0.001 0.000 1.023 234 N CA -2.038 51.018 53.050 0.011 0.000 0.902 234 N CB 1.287 39.772 38.487 -0.004 0.000 1.267 234 N HN 0.106 nan 8.380 nan 0.000 0.503 235 P HA 0.137 nan 4.420 nan 0.000 0.276 235 P C 0.005 177.234 177.300 -0.118 0.000 1.230 235 P CA -0.219 62.850 63.100 -0.052 0.000 0.776 235 P CB 1.778 33.450 31.700 -0.048 0.000 0.888 236 L N 1.536 122.675 121.223 -0.139 0.000 2.526 236 L HA 0.315 4.653 4.340 -0.002 0.000 0.210 236 L C 0.294 176.801 176.870 -0.606 0.000 1.048 236 L CA 0.728 55.364 54.840 -0.341 0.000 0.852 236 L CB 0.111 42.042 42.059 -0.214 0.000 1.128 236 L HN 0.261 nan 8.230 nan 0.000 0.482 237 F N -0.895 119.031 119.950 -0.040 0.000 2.654 237 F HA 0.373 4.899 4.527 -0.002 0.000 0.308 237 F C -0.588 175.194 175.800 -0.031 0.000 1.108 237 F CA -0.994 56.993 58.000 -0.021 0.000 0.957 237 F CB 1.736 40.750 39.000 0.023 0.000 1.309 237 F HN -0.236 nan 8.300 nan 0.000 0.446 238 E N 2.428 122.733 120.200 0.175 0.000 2.199 238 E HA 0.498 4.846 4.350 -0.002 0.000 0.269 238 E C -1.115 175.520 176.600 0.058 0.000 0.899 238 E CA -0.923 55.517 56.400 0.066 0.000 0.772 238 E CB 2.398 32.100 29.700 0.004 0.000 1.155 238 E HN 0.247 nan 8.360 nan 0.000 0.408 239 I N 3.611 124.195 120.570 0.023 0.000 2.379 239 I HA 0.004 4.173 4.170 -0.002 0.000 0.290 239 I C 1.060 177.179 176.117 0.004 0.000 1.063 239 I CA 0.204 61.503 61.300 -0.003 0.000 1.351 239 I CB 0.670 38.652 38.000 -0.030 0.000 1.410 239 I HN 0.482 nan 8.210 nan 0.000 0.505 240 V N 4.945 124.872 119.914 0.021 0.000 2.436 240 V HA 0.031 4.150 4.120 -0.002 0.000 0.240 240 V C 0.915 177.005 176.094 -0.006 0.000 1.040 240 V CA 1.071 63.406 62.300 0.058 0.000 1.052 240 V CB -0.008 31.938 31.823 0.204 0.000 0.707 240 V HN 0.890 nan 8.190 nan 0.000 0.469 241 S N -0.373 115.288 115.700 -0.064 0.000 2.570 241 S HA 0.661 5.129 4.470 -0.002 0.000 0.270 241 S C -0.684 173.835 174.600 -0.135 0.000 1.149 241 S CA -0.101 58.037 58.200 -0.103 0.000 0.837 241 S CB 2.273 65.389 63.200 -0.140 0.000 1.124 241 S HN 0.463 nan 8.310 nan 0.000 0.465 242 T N -0.765 113.718 114.554 -0.119 0.000 3.186 242 T HA 0.581 4.930 4.350 -0.002 0.000 0.320 242 T C -1.931 172.708 174.700 -0.100 0.000 0.955 242 T CA -0.700 61.328 62.100 -0.120 0.000 1.030 242 T CB 0.914 69.725 68.868 -0.094 0.000 1.013 242 T HN 0.571 nan 8.240 nan 0.000 0.454 243 D N 2.324 122.659 120.400 -0.108 0.000 2.299 243 D HA 0.473 5.112 4.640 -0.002 0.000 0.243 243 D C -0.484 175.773 176.300 -0.071 0.000 0.982 243 D CA -0.525 53.426 54.000 -0.081 0.000 0.924 243 D CB 2.490 43.242 40.800 -0.079 0.000 1.238 243 D HN 0.666 nan 8.370 nan 0.000 0.484 244 Q N 0.339 120.099 119.800 -0.067 0.000 2.413 244 Q HA 0.475 4.814 4.340 -0.002 0.000 0.276 244 Q C -1.705 174.247 176.000 -0.081 0.000 1.099 244 Q CA -0.725 55.024 55.803 -0.089 0.000 0.814 244 Q CB 2.200 30.877 28.738 -0.101 0.000 1.379 244 Q HN 0.254 nan 8.270 nan 0.000 0.436 245 Q N 2.147 121.886 119.800 -0.100 0.000 2.352 245 Q HA 0.453 4.792 4.340 -0.002 0.000 0.270 245 Q C -2.234 173.715 176.000 -0.086 0.000 1.006 245 Q CA -0.302 55.459 55.803 -0.070 0.000 0.880 245 Q CB 1.871 30.588 28.738 -0.035 0.000 1.392 245 Q HN 0.715 nan 8.270 nan 0.000 0.401 246 L N 3.573 124.760 121.223 -0.060 0.000 2.287 246 L HA 0.600 4.938 4.340 -0.002 0.000 0.287 246 L C -0.682 176.176 176.870 -0.019 0.000 1.022 246 L CA -1.155 53.657 54.840 -0.047 0.000 0.814 246 L CB 1.710 43.751 42.059 -0.031 0.000 1.217 246 L HN 0.492 nan 8.230 nan 0.000 0.420 247 V N 5.416 125.323 119.914 -0.012 0.000 2.488 247 V HA 0.198 4.317 4.120 -0.002 0.000 0.277 247 V C -1.993 174.109 176.094 0.014 0.000 1.046 247 V CA -1.620 60.680 62.300 -0.001 0.000 0.986 247 V CB 0.821 32.642 31.823 -0.003 0.000 0.989 247 V HN 0.610 nan 8.190 nan 0.000 0.475 248 P HA 0.081 nan 4.420 nan 0.000 0.266 248 P C 0.051 177.369 177.300 0.029 0.000 1.195 248 P CA 0.160 63.273 63.100 0.022 0.000 0.768 248 P CB 0.158 31.867 31.700 0.014 0.000 0.838 249 N N 1.208 119.933 118.700 0.041 0.000 2.621 249 N HA -0.130 4.609 4.740 -0.002 0.000 0.269 249 N C -0.179 175.367 175.510 0.061 0.000 1.154 249 N CA 0.911 53.989 53.050 0.047 0.000 0.696 249 N CB -1.277 37.228 38.487 0.029 0.000 0.878 249 N HN 0.346 nan 8.380 nan 0.000 0.550 250 S N -1.230 114.527 115.700 0.094 0.000 2.658 250 S HA 0.013 4.482 4.470 -0.002 0.000 0.277 250 S C 1.303 176.005 174.600 0.169 0.000 1.078 250 S CA -0.256 58.007 58.200 0.104 0.000 1.124 250 S CB 0.152 63.394 63.200 0.069 0.000 1.016 250 S HN 0.650 nan 8.310 nan 0.000 0.543 251 H N 2.161 121.288 119.070 0.095 0.000 2.368 251 H HA -0.156 4.399 4.556 -0.002 0.000 0.292 251 H C 1.921 177.382 175.328 0.221 0.000 1.117 251 H CA 2.035 58.168 56.048 0.143 0.000 1.231 251 H CB -0.583 29.240 29.762 0.102 0.000 1.359 251 H HN 0.455 nan 8.280 nan 0.000 0.490 252 G N -0.822 108.192 108.800 0.357 0.000 2.744 252 G HA2 0.084 4.043 3.960 -0.002 0.000 0.211 252 G HA3 0.084 4.043 3.960 -0.002 0.000 0.211 252 G C 1.820 176.893 174.900 0.288 0.000 1.143 252 G CA 0.599 45.831 45.100 0.220 0.000 0.788 252 G HN 0.617 nan 8.290 nan 0.000 0.534 253 A N 0.445 123.440 122.820 0.292 0.000 1.832 253 A HA 0.395 4.714 4.320 -0.002 0.000 0.214 253 A C 0.933 178.710 177.584 0.323 0.000 1.204 253 A CA 0.624 52.809 52.037 0.247 0.000 0.606 253 A CB -0.051 19.038 19.000 0.148 0.000 0.849 253 A HN 0.298 nan 8.150 nan 0.000 0.445 254 I N -1.872 118.837 120.570 0.231 0.000 2.509 254 I HA 0.659 4.828 4.170 -0.002 0.000 0.293 254 I C 0.292 176.260 176.117 -0.248 0.000 1.020 254 I CA -0.222 61.101 61.300 0.039 0.000 1.088 254 I CB 2.210 40.248 38.000 0.064 0.000 1.267 254 I HN 0.465 nan 8.210 nan 0.000 0.430 255 G N 2.783 111.090 108.800 -0.823 0.000 2.325 255 G HA2 0.675 4.634 3.960 -0.002 0.000 0.295 255 G HA3 0.675 4.634 3.960 -0.002 0.000 0.295 255 G C -1.180 173.206 174.900 -0.856 0.000 1.274 255 G CA -0.041 44.517 45.100 -0.902 0.000 0.857 255 G HN 1.059 nan 8.290 nan 0.000 0.499 256 G N -1.637 106.965 108.800 -0.329 0.000 2.316 256 G HA2 0.599 4.558 3.960 -0.002 0.000 0.296 256 G HA3 0.599 4.558 3.960 -0.002 0.000 0.296 256 G C -1.926 173.015 174.900 0.067 0.000 1.399 256 G CA -0.555 44.530 45.100 -0.025 0.000 0.833 256 G HN 1.005 nan 8.290 nan 0.000 0.565 257 L N -0.174 121.095 121.223 0.077 0.000 2.350 257 L HA 0.612 4.951 4.340 -0.002 0.000 0.260 257 L C -0.390 176.474 176.870 -0.010 0.000 1.015 257 L CA -1.013 53.849 54.840 0.036 0.000 0.821 257 L CB 2.449 44.544 42.059 0.060 0.000 1.370 257 L HN 0.477 nan 8.230 nan 0.000 0.416 258 L N 3.245 124.430 121.223 -0.063 0.000 2.261 258 L HA 0.394 4.733 4.340 -0.002 0.000 0.289 258 L C -0.507 176.332 176.870 -0.051 0.000 1.059 258 L CA -0.476 54.313 54.840 -0.085 0.000 0.816 258 L CB 0.241 42.191 42.059 -0.181 0.000 1.191 258 L HN 0.588 nan 8.230 nan 0.000 0.431 259 R N 2.719 123.201 120.500 -0.031 0.000 2.893 259 R HA 0.287 4.626 4.340 -0.002 0.000 0.245 259 R C 0.536 176.820 176.300 -0.027 0.000 1.192 259 R CA -0.777 55.306 56.100 -0.029 0.000 1.077 259 R CB 0.370 30.651 30.300 -0.032 0.000 1.253 259 R HN 0.467 nan 8.270 nan 0.000 0.505 260 E N 0.549 120.732 120.200 -0.027 0.000 2.478 260 E HA -0.068 4.281 4.350 -0.002 0.000 0.198 260 E C 0.966 177.554 176.600 -0.021 0.000 1.046 260 E CA 0.749 57.136 56.400 -0.022 0.000 0.870 260 E CB 0.148 29.835 29.700 -0.021 0.000 0.818 260 E HN 0.343 nan 8.360 nan 0.000 0.527 261 V N -3.213 116.681 119.914 -0.033 0.000 3.177 261 V HA 0.521 4.639 4.120 -0.002 0.000 0.342 261 V C 0.589 176.674 176.094 -0.015 0.000 1.379 261 V CA 0.042 62.317 62.300 -0.041 0.000 1.191 261 V CB -0.356 31.407 31.823 -0.101 0.000 1.167 261 V HN 0.199 nan 8.190 nan 0.000 0.471 262 G N 0.750 109.554 108.800 0.007 0.000 2.582 262 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.222 262 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.222 262 G C -1.021 173.902 174.900 0.038 0.000 1.311 262 G CA -0.317 44.807 45.100 0.041 0.000 0.915 262 G HN 0.924 nan 8.290 nan 0.000 0.528 263 L N 1.724 122.994 121.223 0.079 0.000 2.278 263 L HA 0.659 4.998 4.340 -0.002 0.000 0.287 263 L C 1.366 178.335 176.870 0.166 0.000 1.072 263 L CA 0.589 55.484 54.840 0.091 0.000 0.819 263 L CB 0.495 42.607 42.059 0.089 0.000 1.176 263 L HN 1.261 nan 8.230 nan 0.000 0.435 264 T N 2.270 116.889 114.554 0.109 0.000 2.918 264 T HA 0.770 5.119 4.350 -0.002 0.000 0.283 264 T C -0.398 174.411 174.700 0.182 0.000 1.001 264 T CA -0.531 61.609 62.100 0.067 0.000 1.041 264 T CB 1.226 70.094 68.868 0.000 0.000 1.028 264 T HN 0.529 nan 8.240 nan 0.000 0.511 265 F N -0.930 119.072 119.950 0.086 0.000 2.678 265 F HA 0.659 5.185 4.527 -0.002 0.000 0.308 265 F C -1.897 173.979 175.800 0.126 0.000 1.118 265 F CA -1.975 56.038 58.000 0.023 0.000 0.959 265 F CB 0.920 39.933 39.000 0.021 0.000 1.305 265 F HN 0.809 nan 8.300 nan 0.000 0.443 266 Y N 0.832 121.305 120.300 0.289 0.000 2.446 266 Y HA 0.874 5.423 4.550 -0.003 0.000 0.345 266 Y C -1.708 174.370 175.900 0.296 0.000 0.984 266 Y CA -2.133 56.089 58.100 0.204 0.000 1.058 266 Y CB 1.882 40.414 38.460 0.119 0.000 1.220 266 Y HN 0.739 nan 8.280 nan 0.000 0.455 267 L N 3.908 125.371 121.223 0.401 0.000 2.471 267 L HA 0.342 4.680 4.340 -0.002 0.000 0.263 267 L C -0.850 176.163 176.870 0.238 0.000 0.985 267 L CA -0.632 54.390 54.840 0.303 0.000 0.868 267 L CB 1.520 43.759 42.059 0.300 0.000 1.203 267 L HN 0.729 nan 8.230 nan 0.000 0.429 268 N N 1.949 120.785 118.700 0.227 0.000 2.497 268 N HA 0.032 4.771 4.740 -0.002 0.000 0.271 268 N C 0.977 176.550 175.510 0.104 0.000 1.142 268 N CA -0.034 53.108 53.050 0.154 0.000 0.965 268 N CB 1.273 39.847 38.487 0.145 0.000 1.077 268 N HN 0.486 nan 8.380 nan 0.000 0.462 269 K N 1.416 121.862 120.400 0.078 0.000 2.286 269 K HA -0.103 4.216 4.320 -0.002 0.000 0.203 269 K C 0.689 177.309 176.600 0.034 0.000 1.045 269 K CA 1.365 57.683 56.287 0.051 0.000 0.935 269 K CB -0.025 32.499 32.500 0.040 0.000 0.737 269 K HN 0.521 nan 8.250 nan 0.000 0.460 270 S N 0.402 116.123 115.700 0.036 0.000 2.607 270 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 270 S C 1.646 176.250 174.600 0.005 0.000 0.969 270 S CA 0.644 58.855 58.200 0.018 0.000 0.927 270 S CB -0.140 63.074 63.200 0.023 0.000 0.772 270 S HN 0.370 nan 8.310 nan 0.000 0.533 271 V N 0.803 120.725 119.914 0.013 0.000 2.261 271 V HA -0.063 4.056 4.120 -0.002 0.000 0.246 271 V C -0.733 175.316 176.094 -0.076 0.000 1.047 271 V CA 1.192 63.483 62.300 -0.015 0.000 1.015 271 V CB -2.487 29.344 31.823 0.013 0.000 0.642 271 V HN 0.246 nan 8.190 nan 0.000 0.446 272 P HA -0.128 nan 4.420 nan 0.000 0.217 272 P C 0.885 178.121 177.300 -0.107 0.000 1.148 272 P CA 2.146 65.183 63.100 -0.105 0.000 0.828 272 P CB -0.233 31.429 31.700 -0.064 0.000 0.783 273 D N -0.846 119.512 120.400 -0.069 0.000 2.084 273 D HA -0.129 4.510 4.640 -0.002 0.000 0.196 273 D C 1.931 178.189 176.300 -0.070 0.000 0.985 273 D CA 0.863 54.828 54.000 -0.058 0.000 0.826 273 D CB -0.787 39.994 40.800 -0.032 0.000 0.978 273 D HN 0.015 nan 8.370 nan 0.000 0.456 274 I N 1.235 121.767 120.570 -0.064 0.000 2.113 274 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 274 I C 2.244 178.297 176.117 -0.108 0.000 1.064 274 I CA 1.116 62.378 61.300 -0.063 0.000 1.320 274 I CB -1.076 36.898 38.000 -0.043 0.000 1.028 274 I HN 0.078 nan 8.210 nan 0.000 0.406 275 I N 0.971 121.430 120.570 -0.185 0.000 2.090 275 I HA -0.235 3.933 4.170 -0.002 0.000 0.236 275 I C 2.746 178.738 176.117 -0.208 0.000 1.064 275 I CA 1.404 62.529 61.300 -0.291 0.000 1.324 275 I CB -1.684 35.966 38.000 -0.583 0.000 1.044 275 I HN 0.179 nan 8.210 nan 0.000 0.399 276 S N 0.374 115.969 115.700 -0.175 0.000 2.392 276 S HA -0.256 4.213 4.470 -0.002 0.000 0.232 276 S C 1.647 176.200 174.600 -0.077 0.000 1.041 276 S CA 1.425 59.556 58.200 -0.115 0.000 1.026 276 S CB -0.442 62.706 63.200 -0.088 0.000 0.845 276 S HN 0.548 nan 8.310 nan 0.000 0.465 277 Q N 0.267 120.026 119.800 -0.068 0.000 2.282 277 Q HA 0.270 4.609 4.340 -0.002 0.000 0.205 277 Q C 0.573 176.550 176.000 -0.038 0.000 0.915 277 Q CA 0.003 55.781 55.803 -0.042 0.000 0.949 277 Q CB 0.220 28.939 28.738 -0.032 0.000 1.035 277 Q HN 0.374 nan 8.270 nan 0.000 0.484 278 N N -1.010 117.657 118.700 -0.055 0.000 1.941 278 N HA 0.042 4.780 4.740 -0.002 0.000 0.229 278 N C 0.767 176.244 175.510 -0.055 0.000 1.397 278 N CA 0.146 53.170 53.050 -0.043 0.000 0.824 278 N CB 0.609 39.070 38.487 -0.043 0.000 1.083 278 N HN 0.140 nan 8.380 nan 0.000 0.488 279 I N 2.142 122.657 120.570 -0.091 0.000 2.394 279 I HA -0.070 4.099 4.170 -0.002 0.000 0.251 279 I C 1.433 177.499 176.117 -0.084 0.000 1.136 279 I CA 1.455 62.670 61.300 -0.141 0.000 1.425 279 I CB -0.064 37.820 38.000 -0.193 0.000 1.079 279 I HN 0.079 nan 8.210 nan 0.000 0.425 280 N N 0.272 118.950 118.700 -0.037 0.000 2.171 280 N HA -0.168 4.571 4.740 -0.002 0.000 0.184 280 N C 1.490 177.016 175.510 0.026 0.000 1.021 280 N CA 1.409 54.457 53.050 -0.002 0.000 0.854 280 N CB -0.138 38.376 38.487 0.045 0.000 0.994 280 N HN 0.321 nan 8.380 nan 0.000 0.426 281 D N 0.867 121.280 120.400 0.023 0.000 2.123 281 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 281 D C 1.903 178.224 176.300 0.036 0.000 0.992 281 D CA 1.210 55.229 54.000 0.032 0.000 0.833 281 D CB -0.253 40.557 40.800 0.017 0.000 0.954 281 D HN 0.315 nan 8.370 nan 0.000 0.455 282 A N 0.998 123.838 122.820 0.033 0.000 1.902 282 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 282 A C 2.444 180.079 177.584 0.085 0.000 1.181 282 A CA 0.764 52.837 52.037 0.061 0.000 0.623 282 A CB -0.750 18.314 19.000 0.108 0.000 0.818 282 A HN 0.154 nan 8.150 nan 0.000 0.443 283 L N 0.319 121.598 121.223 0.094 0.000 1.970 283 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 283 L C 3.149 180.142 176.870 0.204 0.000 1.071 283 L CA 1.953 56.854 54.840 0.102 0.000 0.751 283 L CB -0.595 41.299 42.059 -0.275 0.000 0.889 283 L HN 0.609 nan 8.230 nan 0.000 0.432 284 S N -0.310 115.506 115.700 0.192 0.000 2.359 284 S HA -0.299 4.169 4.470 -0.002 0.000 0.224 284 S C 1.898 176.564 174.600 0.110 0.000 1.035 284 S CA 1.558 59.894 58.200 0.227 0.000 1.018 284 S CB -0.499 62.809 63.200 0.179 0.000 0.876 284 S HN 0.302 nan 8.310 nan 0.000 0.448 285 K N 1.996 122.426 120.400 0.049 0.000 2.089 285 K HA -0.128 4.191 4.320 -0.002 0.000 0.210 285 K C 1.972 178.530 176.600 -0.070 0.000 1.048 285 K CA 1.525 57.808 56.287 -0.007 0.000 0.926 285 K CB -0.508 31.982 32.500 -0.017 0.000 0.714 285 K HN 0.487 nan 8.250 nan 0.000 0.448 286 A N -1.190 121.547 122.820 -0.139 0.000 2.220 286 A HA 0.172 4.490 4.320 -0.002 0.000 0.211 286 A C 1.234 178.488 177.584 -0.550 0.000 1.176 286 A CA 0.143 51.960 52.037 -0.368 0.000 0.834 286 A CB 0.025 18.710 19.000 -0.525 0.000 0.868 286 A HN 0.312 nan 8.150 nan 0.000 0.488 287 F N -0.560 119.368 119.950 -0.038 0.000 2.724 287 F HA 0.154 4.680 4.527 -0.002 0.000 0.306 287 F C 1.372 177.128 175.800 -0.073 0.000 1.100 287 F CA -0.198 57.763 58.000 -0.064 0.000 1.255 287 F CB 0.351 39.387 39.000 0.061 0.000 1.072 287 F HN 0.080 nan 8.300 nan 0.000 0.589 288 D N 1.195 121.658 120.400 0.103 0.000 2.097 288 D HA -0.105 4.534 4.640 -0.002 0.000 0.195 288 D C -0.518 175.771 176.300 -0.018 0.000 0.989 288 D CA 1.470 55.496 54.000 0.044 0.000 0.827 288 D CB -1.607 39.217 40.800 0.040 0.000 0.966 288 D HN 0.153 nan 8.370 nan 0.000 0.456 289 P HA -0.059 nan 4.420 nan 0.000 0.222 289 P C 0.860 178.098 177.300 -0.104 0.000 1.142 289 P CA 0.866 63.923 63.100 -0.072 0.000 0.788 289 P CB 0.034 31.680 31.700 -0.089 0.000 0.767 290 L N -2.977 118.162 121.223 -0.139 0.000 2.857 290 L HA 0.379 4.718 4.340 -0.002 0.000 0.249 290 L C 1.246 177.994 176.870 -0.203 0.000 1.172 290 L CA 0.138 54.833 54.840 -0.241 0.000 0.980 290 L CB -0.520 41.261 42.059 -0.464 0.000 1.299 290 L HN 0.031 nan 8.230 nan 0.000 0.535 291 G N 1.372 110.108 108.800 -0.107 0.000 2.203 291 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.263 291 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.263 291 G C 0.192 175.031 174.900 -0.103 0.000 1.012 291 G CA 0.185 45.233 45.100 -0.088 0.000 0.749 291 G HN 0.372 nan 8.290 nan 0.000 0.512 292 I N 0.597 121.111 120.570 -0.093 0.000 2.315 292 I HA 0.393 4.561 4.170 -0.002 0.000 0.291 292 I C 1.016 177.033 176.117 -0.168 0.000 1.006 292 I CA -0.328 60.888 61.300 -0.141 0.000 1.265 292 I CB 1.722 39.610 38.000 -0.187 0.000 1.387 292 I HN 0.033 nan 8.210 nan 0.000 0.475 293 S N 2.010 117.541 115.700 -0.283 0.000 2.619 293 S HA 0.041 4.510 4.470 -0.002 0.000 0.238 293 S C 0.248 174.429 174.600 -0.697 0.000 1.068 293 S CA -0.165 57.784 58.200 -0.418 0.000 0.926 293 S CB 0.250 63.318 63.200 -0.220 0.000 0.864 293 S HN 0.691 nan 8.310 nan 0.000 0.493 294 D N 0.948 121.073 120.400 -0.458 0.000 2.347 294 D HA 0.166 4.805 4.640 -0.002 0.000 0.235 294 D C -0.649 175.471 176.300 -0.300 0.000 1.149 294 D CA -0.386 53.413 54.000 -0.336 0.000 0.850 294 D CB 0.347 41.059 40.800 -0.147 0.000 1.061 294 D HN 0.160 nan 8.370 nan 0.000 0.487 295 Y N 2.401 122.729 120.300 0.047 0.000 2.465 295 Y HA 0.177 4.726 4.550 -0.002 0.000 0.311 295 Y C 1.457 177.526 175.900 0.282 0.000 1.204 295 Y CA -0.031 58.164 58.100 0.159 0.000 1.272 295 Y CB -0.434 38.240 38.460 0.357 0.000 1.083 295 Y HN 0.456 nan 8.280 nan 0.000 0.508 296 N N -1.354 117.472 118.700 0.210 0.000 2.227 296 N HA -0.045 4.694 4.740 -0.002 0.000 0.196 296 N C 1.467 177.064 175.510 0.146 0.000 1.142 296 N CA 0.507 53.651 53.050 0.156 0.000 0.887 296 N CB 0.317 38.842 38.487 0.063 0.000 1.022 296 N HN 0.125 nan 8.380 nan 0.000 0.500 297 S N 0.466 116.229 115.700 0.106 0.000 2.593 297 S HA 0.129 4.598 4.470 -0.002 0.000 0.217 297 S C 0.569 175.257 174.600 0.146 0.000 0.966 297 S CA -0.346 57.911 58.200 0.095 0.000 0.914 297 S CB -0.617 62.603 63.200 0.032 0.000 0.776 297 S HN 0.316 nan 8.310 nan 0.000 0.523 298 I N -1.704 118.968 120.570 0.170 0.000 2.892 298 I HA 0.809 4.977 4.170 -0.002 0.000 0.306 298 I C -0.309 175.996 176.117 0.314 0.000 1.078 298 I CA -1.902 59.487 61.300 0.147 0.000 1.032 298 I CB 1.383 39.279 38.000 -0.173 0.000 1.229 298 I HN 0.038 nan 8.210 nan 0.000 0.435 299 F N 0.939 121.023 119.950 0.223 0.000 2.378 299 F HA 0.746 5.271 4.527 -0.002 0.000 0.319 299 F C -1.137 174.828 175.800 0.275 0.000 1.155 299 F CA -0.733 57.437 58.000 0.282 0.000 1.157 299 F CB 0.271 39.388 39.000 0.196 0.000 1.252 299 F HN 0.430 nan 8.300 nan 0.000 0.550 300 W N 1.853 123.278 121.300 0.209 0.000 2.844 300 W HA 0.693 5.351 4.660 -0.002 0.000 0.340 300 W C -1.602 174.994 176.519 0.128 0.000 1.093 300 W CA -0.868 56.534 57.345 0.095 0.000 1.212 300 W CB 1.914 31.446 29.460 0.121 0.000 1.422 300 W HN 0.270 nan 8.180 nan 0.000 0.515 301 I N 3.069 123.763 120.570 0.206 0.000 2.560 301 I HA 0.481 4.649 4.170 -0.002 0.000 0.278 301 I C -0.220 175.957 176.117 0.101 0.000 1.089 301 I CA -0.503 60.867 61.300 0.117 0.000 1.086 301 I CB 0.908 38.890 38.000 -0.029 0.000 1.202 301 I HN 0.411 nan 8.210 nan 0.000 0.471 302 A N 3.444 126.399 122.820 0.226 0.000 2.325 302 A HA 0.660 4.978 4.320 -0.002 0.000 0.333 302 A C -0.658 177.019 177.584 0.156 0.000 1.155 302 A CA -0.593 51.602 52.037 0.263 0.000 0.814 302 A CB 0.435 19.725 19.000 0.484 0.000 1.206 302 A HN 0.677 nan 8.150 nan 0.000 0.482 303 H N 3.382 122.436 119.070 -0.027 0.000 2.975 303 H HA 0.257 4.812 4.556 -0.002 0.000 0.303 303 H C -1.939 173.494 175.328 0.175 0.000 1.023 303 H CA -1.318 54.730 56.048 0.001 0.000 1.473 303 H CB 0.712 30.424 29.762 -0.084 0.000 1.498 303 H HN 0.309 nan 8.280 nan 0.000 0.549 304 P HA 0.062 nan 4.420 nan 0.000 0.225 304 P C 0.923 178.055 177.300 -0.281 0.000 1.768 304 P CA 0.212 63.193 63.100 -0.199 0.000 0.943 304 P CB -0.183 31.438 31.700 -0.131 0.000 1.936 305 G N 0.617 109.317 108.800 -0.166 0.000 2.462 305 G HA2 0.079 4.038 3.960 -0.002 0.000 0.220 305 G HA3 0.079 4.038 3.960 -0.002 0.000 0.220 305 G C 0.726 175.649 174.900 0.039 0.000 1.121 305 G CA 0.588 45.710 45.100 0.036 0.000 0.758 305 G HN 0.659 nan 8.290 nan 0.000 0.559 306 G N -1.769 107.038 108.800 0.012 0.000 2.411 306 G HA2 0.389 4.348 3.960 -0.002 0.000 0.295 306 G HA3 0.389 4.348 3.960 -0.002 0.000 0.295 306 G C 0.379 175.277 174.900 -0.003 0.000 1.542 306 G CA 0.066 45.165 45.100 -0.001 0.000 0.814 306 G HN 0.312 nan 8.290 nan 0.000 0.557 307 R N -0.099 120.394 120.500 -0.012 0.000 2.073 307 R HA 0.170 4.509 4.340 -0.002 0.000 0.234 307 R C 2.557 178.850 176.300 -0.013 0.000 1.134 307 R CA 2.201 58.294 56.100 -0.011 0.000 0.952 307 R CB -0.540 29.750 30.300 -0.017 0.000 0.850 307 R HN 0.767 nan 8.270 nan 0.000 0.433 308 A N 2.086 124.897 122.820 -0.016 0.000 1.917 308 A HA -0.150 4.168 4.320 -0.002 0.000 0.219 308 A C 2.299 179.862 177.584 -0.035 0.000 1.182 308 A CA 1.704 53.727 52.037 -0.022 0.000 0.633 308 A CB -0.555 18.434 19.000 -0.018 0.000 0.819 308 A HN 0.342 nan 8.150 nan 0.000 0.448 309 I N -0.086 120.462 120.570 -0.037 0.000 2.226 309 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 309 I C 2.497 178.588 176.117 -0.044 0.000 1.100 309 I CA 1.259 62.514 61.300 -0.074 0.000 1.374 309 I CB -1.341 36.611 38.000 -0.080 0.000 1.057 309 I HN 0.334 nan 8.210 nan 0.000 0.413 310 L N 0.283 121.506 121.223 0.001 0.000 2.017 310 L HA -0.225 4.113 4.340 -0.002 0.000 0.208 310 L C 2.290 179.147 176.870 -0.021 0.000 1.073 310 L CA 1.406 56.257 54.840 0.017 0.000 0.745 310 L CB -0.871 41.204 42.059 0.028 0.000 0.894 310 L HN 0.198 nan 8.230 nan 0.000 0.432 311 D N -0.186 120.198 120.400 -0.028 0.000 2.104 311 D HA -0.209 4.430 4.640 -0.002 0.000 0.194 311 D C 2.274 178.546 176.300 -0.047 0.000 0.994 311 D CA 1.137 55.115 54.000 -0.037 0.000 0.830 311 D CB -0.184 40.598 40.800 -0.030 0.000 0.959 311 D HN 0.190 nan 8.370 nan 0.000 0.452 312 Q N 0.144 119.913 119.800 -0.051 0.000 2.084 312 Q HA -0.063 4.276 4.340 -0.002 0.000 0.202 312 Q C 2.273 178.232 176.000 -0.067 0.000 0.978 312 Q CA 0.582 56.350 55.803 -0.059 0.000 0.844 312 Q CB -0.310 28.386 28.738 -0.070 0.000 0.898 312 Q HN 0.129 nan 8.270 nan 0.000 0.426 313 V N 0.489 120.359 119.914 -0.074 0.000 2.358 313 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 313 V C 2.192 178.230 176.094 -0.094 0.000 1.047 313 V CA 2.052 64.311 62.300 -0.068 0.000 1.035 313 V CB -0.533 31.277 31.823 -0.021 0.000 0.658 313 V HN 0.504 nan 8.190 nan 0.000 0.452 314 E N 0.183 120.314 120.200 -0.114 0.000 2.110 314 E HA -0.308 4.040 4.350 -0.002 0.000 0.193 314 E C 2.121 178.658 176.600 -0.106 0.000 0.988 314 E CA 1.715 58.020 56.400 -0.158 0.000 0.804 314 E CB -0.042 29.579 29.700 -0.132 0.000 0.745 314 E HN 0.628 nan 8.360 nan 0.000 0.458 315 E N 0.544 120.702 120.200 -0.071 0.000 2.107 315 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 315 E C 1.857 178.436 176.600 -0.035 0.000 0.982 315 E CA 1.282 57.653 56.400 -0.048 0.000 0.809 315 E CB 0.003 29.680 29.700 -0.040 0.000 0.756 315 E HN 0.036 nan 8.360 nan 0.000 0.459 316 K N -0.495 119.884 120.400 -0.035 0.000 2.007 316 K HA -0.007 4.311 4.320 -0.002 0.000 0.206 316 K C 1.789 178.395 176.600 0.010 0.000 1.047 316 K CA 1.455 57.733 56.287 -0.014 0.000 0.937 316 K CB -0.338 32.148 32.500 -0.022 0.000 0.718 316 K HN 0.063 nan 8.250 nan 0.000 0.438 317 V N 1.160 121.077 119.914 0.006 0.000 3.141 317 V HA -0.068 4.051 4.120 -0.002 0.000 0.265 317 V C 0.309 176.434 176.094 0.051 0.000 1.126 317 V CA 1.015 63.355 62.300 0.066 0.000 1.141 317 V CB -1.455 30.410 31.823 0.069 0.000 0.743 317 V HN 0.700 nan 8.190 nan 0.000 0.492 318 N N 0.123 118.814 118.700 -0.016 0.000 2.746 318 N HA -0.185 4.554 4.740 -0.002 0.000 0.250 318 N C -0.580 174.898 175.510 -0.054 0.000 1.055 318 N CA 0.285 53.321 53.050 -0.024 0.000 0.699 318 N CB -1.507 36.986 38.487 0.010 0.000 0.919 318 N HN 0.548 nan 8.380 nan 0.000 0.548 319 L N 0.725 121.867 121.223 -0.135 0.000 2.326 319 L HA 0.327 4.665 4.340 -0.002 0.000 0.278 319 L C 1.135 177.923 176.870 -0.136 0.000 1.092 319 L CA -0.861 53.860 54.840 -0.198 0.000 0.810 319 L CB 0.841 42.630 42.059 -0.449 0.000 1.153 319 L HN 0.134 nan 8.230 nan 0.000 0.439 320 K N 2.700 123.042 120.400 -0.096 0.000 2.455 320 K HA -0.008 4.311 4.320 -0.002 0.000 0.269 320 K C -1.725 174.829 176.600 -0.076 0.000 0.972 320 K CA -1.144 55.106 56.287 -0.061 0.000 0.938 320 K CB -0.072 32.410 32.500 -0.029 0.000 0.931 320 K HN 0.279 nan 8.250 nan 0.000 0.507 321 P HA -0.265 nan 4.420 nan 0.000 0.215 321 P C 1.231 178.510 177.300 -0.036 0.000 1.157 321 P CA 1.753 64.827 63.100 -0.043 0.000 0.874 321 P CB 0.077 31.763 31.700 -0.024 0.000 0.790 322 E N 0.572 120.762 120.200 -0.017 0.000 2.130 322 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 322 E C 1.734 178.343 176.600 0.015 0.000 0.998 322 E CA 1.728 58.132 56.400 0.007 0.000 0.806 322 E CB -1.067 28.645 29.700 0.020 0.000 0.738 322 E HN -0.006 nan 8.360 nan 0.000 0.459 323 K N -0.344 120.041 120.400 -0.024 0.000 2.127 323 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 323 K C 1.700 178.314 176.600 0.023 0.000 1.047 323 K CA 1.763 58.032 56.287 -0.030 0.000 0.927 323 K CB -0.340 31.993 32.500 -0.279 0.000 0.716 323 K HN 0.343 nan 8.250 nan 0.000 0.450 324 M N 0.542 120.132 119.600 -0.017 0.000 2.453 324 M HA 0.054 4.533 4.480 -0.002 0.000 0.239 324 M C 1.505 177.837 176.300 0.053 0.000 1.151 324 M CA 0.357 55.677 55.300 0.034 0.000 0.989 324 M CB 0.323 32.918 32.600 -0.009 0.000 1.548 324 M HN -0.064 nan 8.290 nan 0.000 0.479 325 K N -0.057 120.375 120.400 0.053 0.000 2.026 325 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 325 K C 1.693 178.337 176.600 0.072 0.000 1.048 325 K CA 1.571 57.890 56.287 0.053 0.000 0.929 325 K CB 0.018 32.547 32.500 0.048 0.000 0.713 325 K HN 0.403 nan 8.250 nan 0.000 0.439 326 A N 0.696 123.573 122.820 0.095 0.000 1.845 326 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 326 A C 2.231 179.879 177.584 0.106 0.000 1.195 326 A CA 2.270 54.370 52.037 0.105 0.000 0.616 326 A CB -1.240 17.835 19.000 0.124 0.000 0.832 326 A HN 0.417 nan 8.150 nan 0.000 0.443 327 T N 0.015 114.638 114.554 0.115 0.000 2.653 327 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 327 T C 2.025 176.771 174.700 0.076 0.000 1.035 327 T CA 2.022 64.184 62.100 0.102 0.000 1.154 327 T CB -0.324 68.621 68.868 0.129 0.000 0.862 327 T HN 0.531 nan 8.240 nan 0.000 0.441 328 R N 0.727 121.267 120.500 0.066 0.000 2.115 328 R HA -0.045 4.294 4.340 -0.002 0.000 0.230 328 R C 2.448 178.779 176.300 0.052 0.000 1.111 328 R CA 1.201 57.329 56.100 0.045 0.000 0.976 328 R CB -0.306 30.013 30.300 0.032 0.000 0.870 328 R HN 0.415 nan 8.270 nan 0.000 0.445 329 D N 0.574 121.015 120.400 0.068 0.000 2.123 329 D HA -0.134 4.505 4.640 -0.002 0.000 0.196 329 D C 1.723 178.091 176.300 0.112 0.000 0.992 329 D CA 1.153 55.200 54.000 0.078 0.000 0.833 329 D CB 0.247 41.099 40.800 0.087 0.000 0.954 329 D HN 0.015 nan 8.370 nan 0.000 0.455 330 V N 1.131 121.129 119.914 0.140 0.000 2.358 330 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 330 V C 2.653 178.849 176.094 0.170 0.000 1.047 330 V CA 1.173 63.604 62.300 0.218 0.000 1.035 330 V CB -0.518 31.407 31.823 0.170 0.000 0.658 330 V HN 0.215 nan 8.190 nan 0.000 0.452 331 L N 0.356 121.627 121.223 0.080 0.000 2.081 331 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 331 L C 2.570 179.457 176.870 0.029 0.000 1.080 331 L CA 2.530 57.391 54.840 0.036 0.000 0.754 331 L CB -0.861 41.202 42.059 0.006 0.000 0.893 331 L HN 0.342 nan 8.230 nan 0.000 0.433 332 S N -0.692 115.024 115.700 0.027 0.000 2.383 332 S HA -0.110 4.358 4.470 -0.002 0.000 0.227 332 S C 1.657 176.241 174.600 -0.028 0.000 1.026 332 S CA 1.372 59.571 58.200 -0.001 0.000 0.981 332 S CB -0.366 62.835 63.200 0.003 0.000 0.818 332 S HN 0.702 nan 8.310 nan 0.000 0.472 333 N N -0.865 117.815 118.700 -0.034 0.000 2.356 333 N HA 0.128 4.866 4.740 -0.002 0.000 0.178 333 N C 0.306 175.586 175.510 -0.384 0.000 1.075 333 N CA 0.582 53.515 53.050 -0.195 0.000 0.889 333 N CB 0.101 38.445 38.487 -0.239 0.000 0.999 333 N HN 0.504 nan 8.380 nan 0.000 0.464 334 Y N -0.179 120.132 120.300 0.018 0.000 2.494 334 Y HA 0.329 4.878 4.550 -0.002 0.000 0.271 334 Y C 1.571 177.440 175.900 -0.052 0.000 1.113 334 Y CA 0.341 58.426 58.100 -0.026 0.000 1.240 334 Y CB 0.599 38.945 38.460 -0.189 0.000 1.268 334 Y HN 0.033 nan 8.280 nan 0.000 0.510 335 G N 1.468 110.317 108.800 0.083 0.000 2.632 335 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.224 335 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.224 335 G C -0.638 174.268 174.900 0.011 0.000 1.341 335 G CA -0.276 44.838 45.100 0.024 0.000 0.880 335 G HN 0.282 nan 8.290 nan 0.000 0.566 336 N N 0.801 119.521 118.700 0.033 0.000 2.645 336 N HA 0.482 5.221 4.740 -0.002 0.000 0.233 336 N C 1.174 176.742 175.510 0.098 0.000 1.058 336 N CA -0.189 52.896 53.050 0.058 0.000 0.942 336 N CB -0.190 38.381 38.487 0.141 0.000 1.210 336 N HN 0.475 nan 8.380 nan 0.000 0.512 337 M N 1.652 121.247 119.600 -0.009 0.000 2.686 337 M HA 0.066 4.545 4.480 -0.002 0.000 0.216 337 M C 1.057 177.354 176.300 -0.005 0.000 1.221 337 M CA -0.159 55.114 55.300 -0.045 0.000 0.992 337 M CB -0.684 31.782 32.600 -0.225 0.000 1.739 337 M HN 0.599 nan 8.290 nan 0.000 0.461 338 S N 1.109 116.856 115.700 0.079 0.000 4.059 338 S HA -0.302 4.167 4.470 -0.002 0.000 0.624 338 S C 1.449 176.098 174.600 0.081 0.000 2.019 338 S CA 2.137 60.385 58.200 0.080 0.000 4.197 338 S CB -1.316 61.830 63.200 -0.090 0.000 0.215 338 S HN 0.749 nan 8.310 nan 0.000 0.609 339 S N 1.679 117.342 115.700 -0.061 0.000 2.493 339 S HA 0.148 4.617 4.470 -0.002 0.000 0.243 339 S C 1.808 176.454 174.600 0.077 0.000 0.991 339 S CA 1.668 59.832 58.200 -0.059 0.000 0.957 339 S CB -0.787 62.373 63.200 -0.066 0.000 0.756 339 S HN 1.467 nan 8.310 nan 0.000 0.521 340 A N 0.705 123.578 122.820 0.088 0.000 1.975 340 A HA 0.095 4.414 4.320 -0.002 0.000 0.215 340 A C 2.392 180.067 177.584 0.152 0.000 1.170 340 A CA 0.848 52.998 52.037 0.189 0.000 0.656 340 A CB -1.377 17.666 19.000 0.071 0.000 0.821 340 A HN 0.667 nan 8.150 nan 0.000 0.449 341 C N -0.382 118.913 119.300 -0.009 0.000 2.363 341 C HA -0.205 4.254 4.460 -0.002 0.000 0.274 341 C C 2.821 177.810 174.990 -0.002 0.000 1.183 341 C CA 1.656 60.645 59.018 -0.049 0.000 1.771 341 C CB -1.570 26.148 27.740 -0.036 0.000 2.059 341 C HN 0.683 nan 8.230 nan 0.000 0.455 342 V N -1.755 118.083 119.914 -0.125 0.000 2.469 342 V HA -0.197 3.921 4.120 -0.002 0.000 0.251 342 V C 1.900 177.792 176.094 -0.337 0.000 1.064 342 V CA 2.217 64.334 62.300 -0.305 0.000 1.066 342 V CB -1.239 30.249 31.823 -0.559 0.000 0.667 342 V HN 0.525 nan 8.190 nan 0.000 0.461 343 F N -1.156 118.838 119.950 0.073 0.000 2.512 343 F HA 0.269 4.794 4.527 -0.002 0.000 0.296 343 F C 1.991 177.817 175.800 0.044 0.000 1.110 343 F CA 0.756 58.773 58.000 0.029 0.000 1.446 343 F CB -0.348 38.647 39.000 -0.008 0.000 1.092 343 F HN 0.094 nan 8.300 nan 0.000 0.554 344 F N 0.140 120.097 119.950 0.011 0.000 2.367 344 F HA -0.008 4.518 4.527 -0.002 0.000 0.298 344 F C 2.076 177.863 175.800 -0.022 0.000 1.094 344 F CA 0.826 58.785 58.000 -0.069 0.000 1.409 344 F CB -0.539 38.328 39.000 -0.222 0.000 1.064 344 F HN -0.102 nan 8.300 nan 0.000 0.528 345 I N -0.927 119.743 120.570 0.166 0.000 2.333 345 I HA -0.269 3.900 4.170 -0.002 0.000 0.246 345 I C 2.507 178.674 176.117 0.083 0.000 1.106 345 I CA 0.952 62.317 61.300 0.109 0.000 1.411 345 I CB -0.341 37.700 38.000 0.069 0.000 1.082 345 I HN 0.109 nan 8.210 nan 0.000 0.420 346 M N 0.724 120.353 119.600 0.048 0.000 2.117 346 M HA -0.251 4.227 4.480 -0.002 0.000 0.262 346 M C 1.850 178.236 176.300 0.144 0.000 1.065 346 M CA 2.052 57.374 55.300 0.037 0.000 1.114 346 M CB -0.173 32.420 32.600 -0.013 0.000 1.361 346 M HN 0.121 nan 8.290 nan 0.000 0.408 347 D N 0.212 120.671 120.400 0.099 0.000 2.117 347 D HA -0.173 4.466 4.640 -0.002 0.000 0.198 347 D C 1.868 178.206 176.300 0.062 0.000 0.982 347 D CA 1.173 55.206 54.000 0.056 0.000 0.828 347 D CB -0.166 40.600 40.800 -0.057 0.000 0.967 347 D HN 0.380 nan 8.370 nan 0.000 0.464 348 L N 0.032 121.302 121.223 0.078 0.000 2.046 348 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 348 L C 2.307 179.229 176.870 0.086 0.000 1.077 348 L CA 1.693 56.586 54.840 0.089 0.000 0.747 348 L CB -0.740 41.392 42.059 0.121 0.000 0.896 348 L HN 0.147 nan 8.230 nan 0.000 0.432 349 M N -0.210 119.452 119.600 0.103 0.000 2.065 349 M HA -0.273 4.206 4.480 -0.002 0.000 0.259 349 M C 2.468 178.811 176.300 0.073 0.000 1.071 349 M CA 2.462 57.821 55.300 0.099 0.000 1.109 349 M CB -0.227 32.450 32.600 0.127 0.000 1.313 349 M HN 0.421 nan 8.290 nan 0.000 0.408 350 R N 0.071 120.635 120.500 0.108 0.000 2.073 350 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 350 R C 1.947 178.241 176.300 -0.010 0.000 1.134 350 R CA 1.838 57.944 56.100 0.010 0.000 0.952 350 R CB -0.828 29.466 30.300 -0.011 0.000 0.850 350 R HN 0.337 nan 8.270 nan 0.000 0.433 351 K N 0.342 120.752 120.400 0.016 0.000 2.113 351 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 351 K C 2.074 178.678 176.600 0.007 0.000 1.047 351 K CA 1.582 57.873 56.287 0.007 0.000 0.928 351 K CB -0.001 32.510 32.500 0.019 0.000 0.716 351 K HN 0.169 nan 8.250 nan 0.000 0.446 352 K N 0.253 120.664 120.400 0.018 0.000 2.044 352 K HA 0.036 4.355 4.320 -0.002 0.000 0.204 352 K C 2.274 178.874 176.600 0.001 0.000 1.049 352 K CA 0.809 57.107 56.287 0.017 0.000 0.945 352 K CB -0.199 32.321 32.500 0.033 0.000 0.724 352 K HN -0.038 nan 8.250 nan 0.000 0.440 353 S N 1.955 117.648 115.700 -0.012 0.000 2.387 353 S HA -0.162 4.307 4.470 -0.002 0.000 0.230 353 S C 1.856 176.431 174.600 -0.041 0.000 1.035 353 S CA 1.117 59.296 58.200 -0.034 0.000 1.014 353 S CB -0.232 62.925 63.200 -0.071 0.000 0.836 353 S HN 0.178 nan 8.310 nan 0.000 0.466 354 L N 2.355 123.552 121.223 -0.044 0.000 2.156 354 L HA -0.018 4.320 4.340 -0.002 0.000 0.208 354 L C 1.974 178.828 176.870 -0.027 0.000 1.095 354 L CA 1.766 56.580 54.840 -0.044 0.000 0.770 354 L CB -0.664 41.366 42.059 -0.048 0.000 0.914 354 L HN 0.452 nan 8.230 nan 0.000 0.439 355 E N -1.281 118.909 120.200 -0.016 0.000 2.489 355 E HA 0.107 4.456 4.350 -0.002 0.000 0.193 355 E C 1.432 178.029 176.600 -0.005 0.000 1.057 355 E CA 0.642 57.038 56.400 -0.008 0.000 0.866 355 E CB -0.026 29.675 29.700 0.000 0.000 0.916 355 E HN 0.424 nan 8.360 nan 0.000 0.500 356 A N 0.898 123.713 122.820 -0.008 0.000 2.229 356 A HA 0.491 4.810 4.320 -0.002 0.000 0.211 356 A C 1.854 179.433 177.584 -0.009 0.000 1.193 356 A CA 0.330 52.364 52.037 -0.005 0.000 0.879 356 A CB 0.053 19.052 19.000 -0.001 0.000 0.911 356 A HN 0.516 nan 8.150 nan 0.000 0.492 357 G N -0.530 108.260 108.800 -0.017 0.000 2.132 357 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.234 357 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.234 357 G C 0.126 175.012 174.900 -0.022 0.000 0.989 357 G CA 0.199 45.288 45.100 -0.019 0.000 0.676 357 G HN 0.431 nan 8.290 nan 0.000 0.522 358 L N 0.044 121.251 121.223 -0.027 0.000 2.473 358 L HA 0.263 4.602 4.340 -0.002 0.000 0.268 358 L C 2.100 178.945 176.870 -0.043 0.000 1.215 358 L CA 0.326 55.148 54.840 -0.029 0.000 0.823 358 L CB 0.392 42.432 42.059 -0.032 0.000 1.099 358 L HN 0.381 nan 8.230 nan 0.000 0.483 359 K N -0.477 119.900 120.400 -0.038 0.000 2.366 359 K HA 0.014 4.333 4.320 -0.002 0.000 0.198 359 K C 0.489 177.045 176.600 -0.074 0.000 1.044 359 K CA 0.773 57.033 56.287 -0.046 0.000 0.973 359 K CB -0.141 32.342 32.500 -0.029 0.000 0.767 359 K HN 0.790 nan 8.250 nan 0.000 0.475 360 T N -2.776 111.721 114.554 -0.095 0.000 2.812 360 T HA 0.162 4.511 4.350 -0.002 0.000 0.294 360 T C 0.783 175.356 174.700 -0.210 0.000 1.159 360 T CA -0.363 61.646 62.100 -0.152 0.000 1.008 360 T CB 1.598 70.383 68.868 -0.138 0.000 1.289 360 T HN 0.096 nan 8.240 nan 0.000 0.514 361 T N -2.530 111.823 114.554 -0.336 0.000 3.113 361 T HA 0.259 4.608 4.350 -0.002 0.000 0.256 361 T C 1.391 175.856 174.700 -0.391 0.000 1.131 361 T CA 0.488 62.335 62.100 -0.420 0.000 1.074 361 T CB -0.509 67.888 68.868 -0.784 0.000 0.944 361 T HN 1.014 nan 8.240 nan 0.000 0.516 362 G N 1.378 109.879 108.800 -0.498 0.000 4.178 362 G HA2 0.401 4.360 3.960 -0.002 0.000 0.287 362 G HA3 0.401 4.360 3.960 -0.002 0.000 0.287 362 G C -0.163 174.458 174.900 -0.466 0.000 1.293 362 G CA -0.760 43.701 45.100 -1.065 0.000 1.393 362 G HN 0.522 nan 8.290 nan 0.000 0.623 363 E N -0.763 119.310 120.200 -0.213 0.000 2.360 363 E HA -0.281 4.068 4.350 -0.002 0.000 0.238 363 E C 1.570 178.165 176.600 -0.008 0.000 1.186 363 E CA 0.459 56.833 56.400 -0.043 0.000 0.719 363 E CB -1.411 28.323 29.700 0.057 0.000 1.236 363 E HN 1.216 nan 8.360 nan 0.000 0.386 364 G N -0.857 107.913 108.800 -0.049 0.000 2.245 364 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.264 364 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.264 364 G C 0.467 175.381 174.900 0.024 0.000 0.985 364 G CA 0.804 45.894 45.100 -0.015 0.000 0.625 364 G HN 0.302 nan 8.290 nan 0.000 0.536 365 L N 0.031 121.298 121.223 0.074 0.000 2.469 365 L HA 0.498 4.837 4.340 -0.002 0.000 0.253 365 L C 1.164 178.144 176.870 0.184 0.000 1.143 365 L CA -0.663 54.287 54.840 0.182 0.000 0.804 365 L CB 0.333 42.598 42.059 0.342 0.000 1.214 365 L HN -0.076 nan 8.230 nan 0.000 0.476 366 D N -0.916 119.615 120.400 0.219 0.000 2.338 366 D HA 0.034 4.673 4.640 -0.002 0.000 0.224 366 D C -0.201 176.117 176.300 0.029 0.000 0.967 366 D CA 0.899 54.928 54.000 0.049 0.000 0.896 366 D CB 0.221 40.990 40.800 -0.050 0.000 1.028 366 D HN 0.297 nan 8.370 nan 0.000 0.493 367 W N 0.750 122.213 121.300 0.273 0.000 2.639 367 W HA 0.623 5.282 4.660 -0.002 0.000 0.347 367 W C 0.516 176.835 176.519 -0.333 0.000 1.067 367 W CA -0.617 56.800 57.345 0.119 0.000 1.218 367 W CB 1.874 31.392 29.460 0.096 0.000 1.393 367 W HN -0.155 nan 8.180 nan 0.000 0.557 368 G N -0.022 108.396 108.800 -0.637 0.000 2.684 368 G HA2 0.579 4.538 3.960 -0.002 0.000 0.290 368 G HA3 0.579 4.538 3.960 -0.002 0.000 0.290 368 G C -2.280 172.225 174.900 -0.658 0.000 1.425 368 G CA -0.831 43.347 45.100 -1.538 0.000 0.822 368 G HN 0.551 nan 8.290 nan 0.000 0.482 369 V N 0.223 119.707 119.914 -0.717 0.000 2.735 369 V HA 0.851 4.970 4.120 -0.002 0.000 0.310 369 V C -1.170 174.460 176.094 -0.774 0.000 1.061 369 V CA -0.963 60.944 62.300 -0.655 0.000 0.913 369 V CB 1.684 33.049 31.823 -0.763 0.000 1.005 369 V HN 0.896 nan 8.190 nan 0.000 0.428 370 L N 5.944 126.721 121.223 -0.743 0.000 2.333 370 L HA 0.729 5.068 4.340 -0.002 0.000 0.280 370 L C -1.521 174.927 176.870 -0.704 0.000 1.004 370 L CA -0.197 54.293 54.840 -0.584 0.000 0.820 370 L CB 1.491 43.313 42.059 -0.395 0.000 1.247 370 L HN 0.637 nan 8.230 nan 0.000 0.416 371 F N 2.333 122.102 119.950 -0.302 0.000 2.572 371 F HA 0.892 5.417 4.527 -0.002 0.000 0.342 371 F C 0.755 176.222 175.800 -0.556 0.000 1.064 371 F CA -0.761 56.967 58.000 -0.453 0.000 1.008 371 F CB 2.159 40.845 39.000 -0.524 0.000 1.303 371 F HN 0.449 nan 8.300 nan 0.000 0.492 372 G N 0.875 109.366 108.800 -0.514 0.000 2.684 372 G HA2 0.563 4.522 3.960 -0.002 0.000 0.289 372 G HA3 0.563 4.522 3.960 -0.002 0.000 0.289 372 G C -2.269 172.430 174.900 -0.335 0.000 1.416 372 G CA -0.476 44.373 45.100 -0.418 0.000 1.235 372 G HN 0.224 nan 8.290 nan 0.000 0.576 373 F N 1.470 121.499 119.950 0.132 0.000 2.493 373 F HA 0.876 5.402 4.527 -0.002 0.000 0.329 373 F C 0.705 176.618 175.800 0.187 0.000 1.126 373 F CA -0.845 57.247 58.000 0.153 0.000 0.937 373 F CB 2.427 41.531 39.000 0.173 0.000 1.146 373 F HN 0.782 nan 8.300 nan 0.000 0.442 374 G N 1.833 110.907 108.800 0.457 0.000 2.619 374 G HA2 0.596 4.554 3.960 -0.002 0.000 0.305 374 G HA3 0.596 4.554 3.960 -0.002 0.000 0.305 374 G C -3.343 171.766 174.900 0.348 0.000 1.330 374 G CA -1.793 43.588 45.100 0.467 0.000 0.789 374 G HN 0.207 nan 8.290 nan 0.000 0.487 375 P HA 0.109 nan 4.420 nan 0.000 0.268 375 P C 1.142 178.492 177.300 0.084 0.000 1.171 375 P CA 2.463 65.639 63.100 0.127 0.000 0.761 375 P CB 0.471 32.228 31.700 0.095 0.000 0.786 376 G N 2.274 111.065 108.800 -0.014 0.000 2.196 376 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.268 376 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.268 376 G C 0.184 175.098 174.900 0.023 0.000 0.975 376 G CA -0.012 45.077 45.100 -0.019 0.000 0.648 376 G HN 0.745 nan 8.290 nan 0.000 0.538 377 L N -0.389 120.857 121.223 0.037 0.000 3.295 377 L HA -0.123 4.215 4.340 -0.002 0.000 0.686 377 L C 0.224 177.079 176.870 -0.024 0.000 1.088 377 L CA 1.677 56.539 54.840 0.037 0.000 1.255 377 L CB -2.236 39.846 42.059 0.038 0.000 1.713 377 L HN 0.514 nan 8.230 nan 0.000 0.868 378 T N 4.891 119.389 114.554 -0.093 0.000 2.859 378 T HA 0.761 5.110 4.350 -0.002 0.000 0.281 378 T C 0.169 174.780 174.700 -0.149 0.000 1.005 378 T CA -0.608 61.315 62.100 -0.296 0.000 1.025 378 T CB 1.853 70.168 68.868 -0.922 0.000 0.977 378 T HN 0.282 nan 8.240 nan 0.000 0.458 379 I N 2.847 123.356 120.570 -0.102 0.000 2.498 379 I HA 0.368 4.536 4.170 -0.002 0.000 0.290 379 I C 0.030 176.133 176.117 -0.022 0.000 1.032 379 I CA -1.116 60.221 61.300 0.062 0.000 1.073 379 I CB 1.946 40.028 38.000 0.137 0.000 1.251 379 I HN 0.628 nan 8.210 nan 0.000 0.426 380 E N 4.494 124.693 120.200 -0.001 0.000 2.182 380 E HA 0.366 4.715 4.350 -0.002 0.000 0.258 380 E C -0.853 175.741 176.600 -0.009 0.000 0.879 380 E CA -0.433 55.948 56.400 -0.031 0.000 0.754 380 E CB 1.993 31.671 29.700 -0.036 0.000 1.162 380 E HN 0.387 nan 8.360 nan 0.000 0.419 381 T N 2.534 117.069 114.554 -0.031 0.000 2.753 381 T HA 0.279 4.627 4.350 -0.002 0.000 0.297 381 T C -0.102 174.426 174.700 -0.286 0.000 0.981 381 T CA -0.368 61.628 62.100 -0.173 0.000 0.956 381 T CB 0.744 69.581 68.868 -0.052 0.000 0.936 381 T HN 0.083 nan 8.240 nan 0.000 0.463 382 V N 4.841 124.524 119.914 -0.386 0.000 2.398 382 V HA 0.414 4.533 4.120 -0.002 0.000 0.286 382 V C 0.045 175.912 176.094 -0.379 0.000 1.026 382 V CA -0.773 61.340 62.300 -0.312 0.000 0.868 382 V CB 1.847 33.524 31.823 -0.244 0.000 0.982 382 V HN 0.638 nan 8.190 nan 0.000 0.443 383 V N 6.829 126.557 119.914 -0.311 0.000 2.394 383 V HA 0.495 4.614 4.120 -0.002 0.000 0.282 383 V C -0.086 175.960 176.094 -0.080 0.000 1.031 383 V CA -0.387 61.750 62.300 -0.272 0.000 0.881 383 V CB 1.305 32.913 31.823 -0.359 0.000 0.982 383 V HN 0.617 nan 8.190 nan 0.000 0.451 384 L N 4.565 125.762 121.223 -0.042 0.000 2.330 384 L HA 0.758 5.097 4.340 -0.002 0.000 0.271 384 L C -0.152 176.807 176.870 0.148 0.000 1.013 384 L CA -0.894 53.977 54.840 0.052 0.000 0.816 384 L CB 1.869 43.942 42.059 0.023 0.000 1.287 384 L HN 0.439 nan 8.230 nan 0.000 0.435 385 R N 1.486 122.039 120.500 0.088 0.000 2.388 385 R HA 0.353 4.692 4.340 -0.002 0.000 0.314 385 R C -0.467 175.867 176.300 0.056 0.000 0.959 385 R CA -0.776 55.202 56.100 -0.203 0.000 0.851 385 R CB 1.097 31.064 30.300 -0.556 0.000 1.168 385 R HN 0.748 nan 8.270 nan 0.000 0.472 386 S N 4.046 119.849 115.700 0.172 0.000 2.580 386 S HA 0.310 4.779 4.470 -0.002 0.000 0.266 386 S C 0.293 174.795 174.600 -0.164 0.000 1.354 386 S CA -0.433 57.791 58.200 0.040 0.000 1.008 386 S CB 0.470 63.628 63.200 -0.071 0.000 0.898 386 S HN 0.518 nan 8.310 nan 0.000 0.555 387 M N 1.540 120.959 119.600 -0.302 0.000 2.508 387 M HA 0.564 5.042 4.480 -0.002 0.000 0.327 387 M C 0.511 176.681 176.300 -0.216 0.000 1.160 387 M CA -0.923 54.235 55.300 -0.238 0.000 0.980 387 M CB 1.384 33.835 32.600 -0.249 0.000 1.693 387 M HN 0.996 nan 8.290 nan 0.000 0.452 388 A N 2.415 125.145 122.820 -0.150 0.000 2.475 388 A HA 0.514 4.832 4.320 -0.002 0.000 0.239 388 A C 0.654 178.166 177.584 -0.119 0.000 1.087 388 A CA -0.258 51.708 52.037 -0.118 0.000 0.779 388 A CB 0.009 18.958 19.000 -0.084 0.000 1.036 388 A HN 0.816 nan 8.150 nan 0.000 0.506 389 I N 0.000 120.514 120.570 -0.094 0.000 2.984 389 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 389 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 389 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494