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 2gok_1_B DATA FIRST_RESID 17 DATA SEQUENCE ATALWRNAQL ATLNPAMDGI GAVENAVIAV RNGRIAFAGP ESDLPDDLST DATA SEQUENCE ADETTDCGGR WITPALIDCH THLVFGGNRA MEFEMRLNGA TYEEIAKAGG DATA SEQUENCE GIVSSVRDTR ALSDEVLVAQ ALPRLDTLLS EGVSTIEIKS GYGLDIETEL DATA SEQUENCE KMLRVARRLE TLRPVRIVTS YLAAHATPAD YKGRNADYIT DVVLPGLEKA DATA SEQUENCE HAEGLADAVD GFCEGIAFSV KEIDRVFAAA QQRGLPVKLH AEQLSNLGGA DATA SEQUENCE ELAASYNALS ADHLEYLDET GAKALAKAGT VAVLLPGAFY ALREKQLPPV DATA SEQUENCE QALRDAGAEI ALATDCNPGT SPLTSLLLTM NMGATLFRMT VEECLTATTR DATA SEQUENCE NAAKALGLLA ETGTLEAGKS ADFAIWDIER PAELVYRIGF NPLHARIFKG DATA SEQUENCE QKVS 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.610 177.584 0.043 0.000 1.274 17 A CA 0.000 52.053 52.037 0.027 0.000 0.836 17 A CB 0.000 19.018 19.000 0.030 0.000 0.831 18 T N -0.484 114.093 114.554 0.038 0.000 2.907 18 T HA 1.000 5.348 4.350 -0.003 0.000 0.292 18 T C -0.276 174.450 174.700 0.044 0.000 1.043 18 T CA -0.213 61.920 62.100 0.055 0.000 1.003 18 T CB 1.915 70.806 68.868 0.039 0.000 1.084 18 T HN 2.327 nan 8.240 nan 0.000 0.483 19 A N 2.087 124.957 122.820 0.083 0.000 2.547 19 A HA 0.753 5.071 4.320 -0.003 0.000 0.297 19 A C -1.474 176.142 177.584 0.054 0.000 1.056 19 A CA -0.934 51.097 52.037 -0.009 0.000 0.688 19 A CB 1.347 20.315 19.000 -0.053 0.000 1.282 19 A HN 0.907 nan 8.150 nan 0.000 0.400 20 L N 1.485 122.642 121.223 -0.110 0.000 2.346 20 L HA 0.549 4.888 4.340 -0.003 0.000 0.276 20 L C -1.000 175.800 176.870 -0.117 0.000 1.006 20 L CA -0.417 54.432 54.840 0.015 0.000 0.817 20 L CB 1.799 43.857 42.059 -0.002 0.000 1.272 20 L HN 0.730 nan 8.230 nan 0.000 0.421 21 W N 5.251 126.577 121.300 0.044 0.000 2.413 21 W HA 0.391 5.049 4.660 -0.003 0.000 0.308 21 W C -0.146 176.370 176.519 -0.004 0.000 0.997 21 W CA -0.563 56.802 57.345 0.033 0.000 1.447 21 W CB 1.719 31.192 29.460 0.021 0.000 1.263 21 W HN 0.602 nan 8.180 nan 0.000 0.416 22 R N 1.200 121.772 120.500 0.119 0.000 2.893 22 R HA 0.504 4.842 4.340 -0.003 0.000 0.245 22 R C 0.374 176.703 176.300 0.048 0.000 1.192 22 R CA -0.879 55.266 56.100 0.074 0.000 1.077 22 R CB 0.325 30.647 30.300 0.036 0.000 1.253 22 R HN 0.234 nan 8.270 nan 0.000 0.505 23 N N -1.081 117.629 118.700 0.017 0.000 2.708 23 N HA -0.205 4.533 4.740 -0.003 0.000 0.255 23 N C -1.900 173.595 175.510 -0.025 0.000 1.046 23 N CA 0.956 54.000 53.050 -0.010 0.000 0.715 23 N CB -0.947 37.536 38.487 -0.007 0.000 0.895 23 N HN 0.861 nan 8.380 nan 0.000 0.545 24 A N 0.970 123.760 122.820 -0.051 0.000 2.532 24 A HA 0.768 5.086 4.320 -0.003 0.000 0.290 24 A C -0.855 176.600 177.584 -0.214 0.000 1.143 24 A CA -0.675 51.302 52.037 -0.100 0.000 0.728 24 A CB 1.336 20.312 19.000 -0.040 0.000 1.317 24 A HN 0.311 nan 8.150 nan 0.000 0.414 25 Q N 0.532 120.109 119.800 -0.373 0.000 2.322 25 Q HA 0.590 4.928 4.340 -0.003 0.000 0.265 25 Q C -1.385 174.347 176.000 -0.446 0.000 0.985 25 Q CA -0.260 55.136 55.803 -0.679 0.000 0.849 25 Q CB 1.933 29.757 28.738 -1.524 0.000 1.274 25 Q HN 0.609 nan 8.270 nan 0.000 0.449 26 L N 1.306 122.387 121.223 -0.237 0.000 2.317 26 L HA 0.705 5.044 4.340 -0.003 0.000 0.281 26 L C -0.162 176.850 176.870 0.238 0.000 1.024 26 L CA -0.903 53.943 54.840 0.010 0.000 0.810 26 L CB 1.553 43.577 42.059 -0.059 0.000 1.240 26 L HN 0.613 nan 8.230 nan 0.000 0.427 27 A N 0.764 123.786 122.820 0.337 0.000 2.801 27 A HA 0.368 4.687 4.320 -0.003 0.000 0.344 27 A C 0.971 178.639 177.584 0.141 0.000 1.322 27 A CA -0.274 51.940 52.037 0.294 0.000 0.913 27 A CB 0.104 19.255 19.000 0.252 0.000 1.140 27 A HN 0.864 nan 8.150 nan 0.000 0.487 28 T N -0.373 114.228 114.554 0.078 0.000 2.915 28 T HA -0.045 4.303 4.350 -0.003 0.000 0.269 28 T C 0.915 175.631 174.700 0.026 0.000 1.071 28 T CA 1.190 63.304 62.100 0.022 0.000 1.132 28 T CB -0.689 68.164 68.868 -0.024 0.000 0.878 28 T HN 1.001 nan 8.240 nan 0.000 0.479 29 L N 0.820 122.064 121.223 0.034 0.000 4.001 29 L HA -0.145 4.193 4.340 -0.003 0.000 0.413 29 L C 0.293 177.170 176.870 0.011 0.000 1.185 29 L CA 0.415 55.269 54.840 0.023 0.000 0.963 29 L CB -2.338 39.739 42.059 0.029 0.000 1.976 29 L HN 0.499 nan 8.230 nan 0.000 0.939 30 N N 1.504 120.206 118.700 0.003 0.000 2.452 30 N HA 0.095 4.833 4.740 -0.003 0.000 0.266 30 N C -0.998 174.511 175.510 -0.001 0.000 1.209 30 N CA -1.096 51.950 53.050 -0.006 0.000 0.929 30 N CB 1.022 39.498 38.487 -0.019 0.000 1.063 30 N HN 0.081 nan 8.380 nan 0.000 0.472 31 P HA -0.079 nan 4.420 nan 0.000 0.228 31 P C 0.513 177.813 177.300 -0.000 0.000 1.151 31 P CA 0.686 63.787 63.100 0.001 0.000 0.770 31 P CB 0.206 31.907 31.700 0.001 0.000 0.786 32 A N -1.150 121.669 122.820 -0.002 0.000 2.169 32 A HA 0.141 4.460 4.320 -0.003 0.000 0.212 32 A C 1.407 178.991 177.584 -0.001 0.000 1.153 32 A CA 0.362 52.398 52.037 -0.002 0.000 0.756 32 A CB -0.594 18.404 19.000 -0.003 0.000 0.813 32 A HN 0.177 nan 8.150 nan 0.000 0.471 33 M N 0.361 119.961 119.600 -0.000 0.000 2.573 33 M HA 0.294 4.772 4.480 -0.003 0.000 0.309 33 M C -0.884 175.419 176.300 0.005 0.000 1.202 33 M CA -0.815 54.487 55.300 0.003 0.000 0.975 33 M CB 0.907 33.509 32.600 0.003 0.000 1.600 33 M HN 0.076 nan 8.290 nan 0.000 0.479 34 D N 0.808 121.212 120.400 0.007 0.000 2.329 34 D HA 0.390 5.028 4.640 -0.003 0.000 0.246 34 D C 0.783 177.088 176.300 0.008 0.000 1.111 34 D CA 0.721 54.725 54.000 0.006 0.000 0.941 34 D CB 0.905 41.708 40.800 0.006 0.000 1.169 34 D HN 0.810 nan 8.370 nan 0.000 0.441 35 G N 1.192 109.993 108.800 0.002 0.000 2.611 35 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.301 35 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.301 35 G C 0.905 175.804 174.900 -0.001 0.000 1.233 35 G CA 0.523 45.622 45.100 -0.002 0.000 0.993 35 G HN 0.699 nan 8.290 nan 0.000 0.553 36 I N -0.510 120.061 120.570 0.001 0.000 3.810 36 I HA 0.512 4.681 4.170 -0.003 0.000 0.322 36 I C 1.472 177.612 176.117 0.038 0.000 1.288 36 I CA 0.695 62.000 61.300 0.008 0.000 1.143 36 I CB -0.441 37.547 38.000 -0.019 0.000 1.012 36 I HN 2.122 nan 8.210 nan 0.000 0.423 37 G N 2.126 110.949 108.800 0.038 0.000 2.314 37 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.292 37 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.292 37 G C 0.331 175.275 174.900 0.074 0.000 1.059 37 G CA 0.102 45.227 45.100 0.040 0.000 0.982 37 G HN 0.947 nan 8.290 nan 0.000 0.505 38 A N -0.712 122.178 122.820 0.118 0.000 2.477 38 A HA 0.666 4.984 4.320 -0.003 0.000 0.246 38 A C 0.423 178.058 177.584 0.086 0.000 1.078 38 A CA 0.397 52.553 52.037 0.198 0.000 0.770 38 A CB 1.097 20.287 19.000 0.316 0.000 1.011 38 A HN 1.386 nan 8.150 nan 0.000 0.494 39 V N 3.260 123.191 119.914 0.028 0.000 2.524 39 V HA 0.297 4.415 4.120 -0.003 0.000 0.297 39 V C 0.045 176.071 176.094 -0.113 0.000 1.035 39 V CA -0.556 61.721 62.300 -0.038 0.000 0.867 39 V CB 1.340 33.128 31.823 -0.058 0.000 1.004 39 V HN 1.083 nan 8.190 nan 0.000 0.426 40 E N 3.539 123.679 120.200 -0.099 0.000 2.314 40 E HA 0.318 4.667 4.350 -0.003 0.000 0.262 40 E C 0.095 176.633 176.600 -0.103 0.000 1.093 40 E CA -0.507 55.806 56.400 -0.145 0.000 0.908 40 E CB 0.522 30.164 29.700 -0.097 0.000 1.091 40 E HN 0.710 nan 8.360 nan 0.000 0.425 41 N N 0.100 118.733 118.700 -0.112 0.000 2.689 41 N HA -0.239 4.499 4.740 -0.003 0.000 0.263 41 N C -1.163 174.324 175.510 -0.038 0.000 0.987 41 N CA 0.990 54.000 53.050 -0.066 0.000 0.782 41 N CB -1.196 37.268 38.487 -0.039 0.000 0.903 41 N HN 0.462 nan 8.380 nan 0.000 0.547 42 A N -0.711 122.075 122.820 -0.057 0.000 2.312 42 A HA 0.896 5.214 4.320 -0.003 0.000 0.310 42 A C -0.016 177.576 177.584 0.014 0.000 1.139 42 A CA -0.394 51.631 52.037 -0.021 0.000 0.886 42 A CB 2.278 21.236 19.000 -0.070 0.000 1.350 42 A HN 0.452 nan 8.150 nan 0.000 0.479 43 V N -0.526 119.421 119.914 0.056 0.000 3.120 43 V HA 0.620 4.739 4.120 -0.003 0.000 0.303 43 V C -1.841 174.309 176.094 0.094 0.000 1.238 43 V CA -0.585 61.776 62.300 0.102 0.000 1.008 43 V CB 1.919 33.838 31.823 0.160 0.000 1.064 43 V HN 0.748 nan 8.190 nan 0.000 0.434 44 I N 4.950 125.579 120.570 0.099 0.000 2.418 44 I HA 0.746 4.915 4.170 -0.003 0.000 0.287 44 I C 0.189 176.442 176.117 0.226 0.000 1.008 44 I CA -0.648 60.682 61.300 0.049 0.000 1.104 44 I CB 1.847 39.706 38.000 -0.235 0.000 1.264 44 I HN 0.803 nan 8.210 nan 0.000 0.438 45 A N 6.731 129.698 122.820 0.246 0.000 2.292 45 A HA 0.795 5.113 4.320 -0.003 0.000 0.319 45 A C -0.596 177.129 177.584 0.235 0.000 1.206 45 A CA -0.439 51.747 52.037 0.248 0.000 0.835 45 A CB 1.048 20.183 19.000 0.224 0.000 1.164 45 A HN 0.460 nan 8.150 nan 0.000 0.505 46 V N 2.567 122.646 119.914 0.275 0.000 2.628 46 V HA 0.701 4.820 4.120 -0.003 0.000 0.306 46 V C 0.099 176.298 176.094 0.175 0.000 1.045 46 V CA -0.691 61.761 62.300 0.252 0.000 0.905 46 V CB 1.846 33.911 31.823 0.403 0.000 0.997 46 V HN 0.959 nan 8.190 nan 0.000 0.436 47 R N 3.356 123.930 120.500 0.125 0.000 2.510 47 R HA 0.350 4.689 4.340 -0.003 0.000 0.294 47 R C -0.473 175.863 176.300 0.061 0.000 1.056 47 R CA -0.496 55.654 56.100 0.084 0.000 0.918 47 R CB 0.806 31.146 30.300 0.067 0.000 1.187 47 R HN 0.830 nan 8.270 nan 0.000 0.437 48 N N 3.008 121.738 118.700 0.051 0.000 2.705 48 N HA -0.210 4.528 4.740 -0.003 0.000 0.255 48 N C 0.505 176.022 175.510 0.012 0.000 1.008 48 N CA 1.712 54.779 53.050 0.027 0.000 0.742 48 N CB -0.864 37.633 38.487 0.017 0.000 0.906 48 N HN 1.120 nan 8.380 nan 0.000 0.541 49 G N -1.126 107.686 108.800 0.020 0.000 2.168 49 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.263 49 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.263 49 G C 0.102 174.988 174.900 -0.024 0.000 0.977 49 G CA 0.743 45.828 45.100 -0.025 0.000 0.659 49 G HN 0.515 nan 8.290 nan 0.000 0.533 50 R N -0.564 119.949 120.500 0.021 0.000 2.740 50 R HA 0.578 4.916 4.340 -0.003 0.000 0.282 50 R C 0.326 176.665 176.300 0.064 0.000 0.969 50 R CA -1.081 55.035 56.100 0.026 0.000 0.918 50 R CB 1.245 31.556 30.300 0.019 0.000 1.175 50 R HN 0.223 nan 8.270 nan 0.000 0.464 51 I N 1.948 122.553 120.570 0.057 0.000 2.452 51 I HA 0.025 4.193 4.170 -0.003 0.000 0.287 51 I C 1.277 177.439 176.117 0.076 0.000 1.079 51 I CA 0.235 61.576 61.300 0.068 0.000 1.387 51 I CB 1.364 39.381 38.000 0.028 0.000 1.404 51 I HN 0.713 nan 8.210 nan 0.000 0.522 52 A N 6.965 129.855 122.820 0.116 0.000 2.063 52 A HA 0.235 4.553 4.320 -0.003 0.000 0.211 52 A C 0.275 177.993 177.584 0.224 0.000 1.177 52 A CA 0.541 52.660 52.037 0.137 0.000 0.759 52 A CB 0.374 19.453 19.000 0.130 0.000 0.857 52 A HN 0.632 nan 8.150 nan 0.000 0.468 53 F N -2.094 117.869 119.950 0.021 0.000 2.708 53 F HA 0.537 5.061 4.527 -0.004 0.000 0.309 53 F C -1.408 174.389 175.800 -0.005 0.000 1.120 53 F CA -0.380 57.625 58.000 0.009 0.000 0.978 53 F CB 1.054 40.060 39.000 0.011 0.000 1.283 53 F HN 0.129 nan 8.300 nan 0.000 0.439 54 A N 3.766 126.036 122.820 -0.917 0.000 2.611 54 A HA 0.808 5.126 4.320 -0.003 0.000 0.282 54 A C -0.596 176.468 177.584 -0.867 0.000 1.114 54 A CA 0.208 51.853 52.037 -0.652 0.000 0.800 54 A CB 0.594 19.395 19.000 -0.333 0.000 1.325 54 A HN 1.926 nan 8.150 nan 0.000 0.411 55 G N 1.345 109.685 108.800 -0.767 0.000 2.348 55 G HA2 0.632 4.591 3.960 -0.003 0.000 0.296 55 G HA3 0.632 4.591 3.960 -0.003 0.000 0.296 55 G C -3.529 171.368 174.900 -0.005 0.000 1.258 55 G CA -0.725 44.136 45.100 -0.398 0.000 0.868 55 G HN 0.358 nan 8.290 nan 0.000 0.488 56 P HA 0.160 nan 4.420 nan 0.000 0.265 56 P C 0.483 177.907 177.300 0.207 0.000 1.187 56 P CA 0.322 63.493 63.100 0.118 0.000 0.766 56 P CB 0.957 32.712 31.700 0.092 0.000 0.820 57 E N 1.634 121.904 120.200 0.117 0.000 2.204 57 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 57 E C 1.562 178.187 176.600 0.043 0.000 0.989 57 E CA 1.301 57.757 56.400 0.093 0.000 0.824 57 E CB -0.017 29.710 29.700 0.044 0.000 0.756 57 E HN 0.513 nan 8.360 nan 0.000 0.477 58 S N 0.086 115.811 115.700 0.041 0.000 2.447 58 S HA -0.123 4.346 4.470 -0.003 0.000 0.233 58 S C 1.070 175.673 174.600 0.005 0.000 1.006 58 S CA 1.295 59.504 58.200 0.014 0.000 0.957 58 S CB -0.006 63.204 63.200 0.017 0.000 0.773 58 S HN 0.158 nan 8.310 nan 0.000 0.507 59 D N 0.672 121.101 120.400 0.049 0.000 2.349 59 D HA 0.265 4.903 4.640 -0.003 0.000 0.214 59 D C 0.038 176.225 176.300 -0.188 0.000 1.063 59 D CA -0.217 53.805 54.000 0.036 0.000 0.847 59 D CB -0.037 40.875 40.800 0.187 0.000 0.933 59 D HN 0.323 nan 8.370 nan 0.000 0.513 60 L N 2.088 123.121 121.223 -0.316 0.000 2.615 60 L HA 0.187 4.525 4.340 -0.003 0.000 0.271 60 L C -2.192 174.374 176.870 -0.507 0.000 1.183 60 L CA -1.199 53.188 54.840 -0.754 0.000 0.933 60 L CB 0.010 41.852 42.059 -0.362 0.000 1.199 60 L HN -0.174 nan 8.230 nan 0.000 0.487 61 P HA 0.033 nan 4.420 nan 0.000 0.268 61 P C 0.079 177.260 177.300 -0.199 0.000 1.208 61 P CA -0.137 62.789 63.100 -0.289 0.000 0.777 61 P CB 0.525 32.079 31.700 -0.244 0.000 0.875 62 D N 1.040 121.365 120.400 -0.124 0.000 2.117 62 D HA -0.164 4.475 4.640 -0.003 0.000 0.197 62 D C 1.161 177.418 176.300 -0.072 0.000 0.987 62 D CA 1.376 55.324 54.000 -0.087 0.000 0.829 62 D CB -0.373 40.390 40.800 -0.061 0.000 0.961 62 D HN 0.584 nan 8.370 nan 0.000 0.460 63 D N 0.204 120.565 120.400 -0.065 0.000 2.378 63 D HA -0.125 4.514 4.640 -0.003 0.000 0.222 63 D C 1.318 177.592 176.300 -0.043 0.000 0.980 63 D CA 0.270 54.243 54.000 -0.045 0.000 0.907 63 D CB 0.090 40.871 40.800 -0.032 0.000 0.899 63 D HN 0.161 nan 8.370 nan 0.000 0.527 64 L N 0.803 121.984 121.223 -0.069 0.000 3.069 64 L HA 0.117 4.455 4.340 -0.003 0.000 0.271 64 L C 1.872 178.703 176.870 -0.064 0.000 1.201 64 L CA 0.092 54.899 54.840 -0.056 0.000 1.015 64 L CB 0.362 42.380 42.059 -0.068 0.000 1.371 64 L HN 0.019 nan 8.230 nan 0.000 0.574 65 S N -1.994 113.663 115.700 -0.072 0.000 2.555 65 S HA 0.041 4.510 4.470 -0.003 0.000 0.230 65 S C 0.922 175.497 174.600 -0.041 0.000 0.978 65 S CA 0.464 58.626 58.200 -0.064 0.000 0.934 65 S CB -0.624 62.536 63.200 -0.066 0.000 0.766 65 S HN 0.464 nan 8.310 nan 0.000 0.533 66 T N -1.629 112.905 114.554 -0.033 0.000 2.906 66 T HA 0.872 5.220 4.350 -0.003 0.000 0.295 66 T C -0.700 173.988 174.700 -0.020 0.000 1.075 66 T CA -0.380 61.704 62.100 -0.027 0.000 1.005 66 T CB 1.830 70.682 68.868 -0.026 0.000 1.136 66 T HN 0.715 nan 8.240 nan 0.000 0.498 67 A N 0.797 123.603 122.820 -0.024 0.000 2.586 67 A HA 0.634 4.953 4.320 -0.003 0.000 0.290 67 A C 0.158 177.722 177.584 -0.033 0.000 1.086 67 A CA -0.726 51.298 52.037 -0.021 0.000 0.665 67 A CB 0.713 19.702 19.000 -0.019 0.000 1.279 67 A HN 0.733 nan 8.150 nan 0.000 0.423 68 D N 0.356 120.739 120.400 -0.030 0.000 2.178 68 D HA -0.009 4.629 4.640 -0.003 0.000 0.202 68 D C 0.033 176.298 176.300 -0.059 0.000 0.974 68 D CA 1.531 55.511 54.000 -0.035 0.000 0.841 68 D CB 0.364 41.151 40.800 -0.022 0.000 0.953 68 D HN 0.637 nan 8.370 nan 0.000 0.478 69 E N -0.693 119.453 120.200 -0.090 0.000 2.331 69 E HA 0.436 4.785 4.350 -0.003 0.000 0.275 69 E C -1.073 175.402 176.600 -0.207 0.000 0.895 69 E CA -0.469 55.844 56.400 -0.145 0.000 0.753 69 E CB 2.465 32.060 29.700 -0.176 0.000 1.216 69 E HN -0.248 nan 8.360 nan 0.000 0.434 70 T N 1.541 115.969 114.554 -0.209 0.000 2.879 70 T HA 0.397 4.745 4.350 -0.003 0.000 0.290 70 T C -0.813 173.732 174.700 -0.258 0.000 0.993 70 T CA -0.561 61.404 62.100 -0.225 0.000 0.975 70 T CB 1.613 70.407 68.868 -0.123 0.000 0.981 70 T HN 0.262 nan 8.240 nan 0.000 0.439 71 T N 2.861 117.194 114.554 -0.368 0.000 2.779 71 T HA 0.315 4.663 4.350 -0.003 0.000 0.280 71 T C -0.551 174.083 174.700 -0.110 0.000 0.987 71 T CA -0.660 61.269 62.100 -0.285 0.000 0.966 71 T CB 1.169 69.737 68.868 -0.499 0.000 0.933 71 T HN 0.499 nan 8.240 nan 0.000 0.442 72 D N 2.037 122.412 120.400 -0.041 0.000 2.365 72 D HA 0.120 4.759 4.640 -0.003 0.000 0.237 72 D C 0.666 176.990 176.300 0.042 0.000 1.190 72 D CA -0.723 53.277 54.000 -0.000 0.000 0.867 72 D CB 0.577 41.373 40.800 -0.007 0.000 1.050 72 D HN 0.518 nan 8.370 nan 0.000 0.491 73 C N 2.831 122.176 119.300 0.074 0.000 2.539 73 C HA 0.225 4.684 4.460 -0.003 0.000 0.271 73 C C 1.842 176.848 174.990 0.027 0.000 1.412 73 C CA 0.297 59.375 59.018 0.099 0.000 1.729 73 C CB -1.318 26.509 27.740 0.145 0.000 1.739 73 C HN 0.909 nan 8.230 nan 0.000 0.570 74 G N 0.269 109.072 108.800 0.006 0.000 2.203 74 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.263 74 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.263 74 G C 0.949 175.832 174.900 -0.028 0.000 1.012 74 G CA 0.641 45.732 45.100 -0.015 0.000 0.749 74 G HN 1.542 nan 8.290 nan 0.000 0.512 75 G N -1.766 107.008 108.800 -0.042 0.000 2.143 75 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.249 75 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.249 75 G C 0.536 175.369 174.900 -0.111 0.000 0.981 75 G CA 0.933 45.980 45.100 -0.089 0.000 0.665 75 G HN 0.948 nan 8.290 nan 0.000 0.528 76 R N -1.242 119.232 120.500 -0.043 0.000 2.679 76 R HA 0.346 4.685 4.340 -0.003 0.000 0.269 76 R C 0.008 176.327 176.300 0.033 0.000 1.076 76 R CA -0.332 55.789 56.100 0.035 0.000 1.160 76 R CB 0.460 30.803 30.300 0.072 0.000 1.054 76 R HN 0.253 nan 8.270 nan 0.000 0.507 77 W N 2.149 123.535 121.300 0.143 0.000 2.238 77 W HA 0.272 4.929 4.660 -0.004 0.000 0.321 77 W C 0.091 176.757 176.519 0.246 0.000 1.293 77 W CA 0.011 57.458 57.345 0.171 0.000 1.204 77 W CB 0.519 30.087 29.460 0.181 0.000 1.167 77 W HN 0.271 nan 8.180 nan 0.000 0.553 78 I N 3.817 124.649 120.570 0.436 0.000 2.465 78 I HA 0.390 4.558 4.170 -0.003 0.000 0.291 78 I C 0.270 176.606 176.117 0.365 0.000 1.014 78 I CA -0.753 60.738 61.300 0.319 0.000 1.093 78 I CB 1.717 39.742 38.000 0.042 0.000 1.267 78 I HN 0.355 nan 8.210 nan 0.000 0.431 79 T N 2.840 117.651 114.554 0.428 0.000 2.910 79 T HA 0.637 4.985 4.350 -0.003 0.000 0.287 79 T C -2.897 171.978 174.700 0.292 0.000 1.050 79 T CA -2.497 59.817 62.100 0.357 0.000 1.011 79 T CB 2.067 71.196 68.868 0.434 0.000 1.195 79 T HN 0.107 nan 8.240 nan 0.000 0.540 80 P HA 0.405 nan 4.420 nan 0.000 0.272 80 P C -0.467 176.961 177.300 0.214 0.000 1.230 80 P CA -0.310 62.903 63.100 0.189 0.000 0.788 80 P CB 0.135 31.912 31.700 0.127 0.000 0.949 81 A N 2.749 125.672 122.820 0.171 0.000 2.466 81 A HA 0.170 4.488 4.320 -0.003 0.000 0.238 81 A C 0.251 177.925 177.584 0.149 0.000 1.074 81 A CA -0.068 52.050 52.037 0.135 0.000 0.774 81 A CB -0.650 18.399 19.000 0.082 0.000 1.015 81 A HN 0.489 nan 8.150 nan 0.000 0.498 82 L N 0.984 122.306 121.223 0.164 0.000 2.464 82 L HA 0.353 4.692 4.340 -0.003 0.000 0.264 82 L C -0.161 176.762 176.870 0.088 0.000 1.199 82 L CA 0.149 55.073 54.840 0.141 0.000 0.818 82 L CB 0.351 42.512 42.059 0.170 0.000 1.102 82 L HN 0.540 nan 8.230 nan 0.000 0.473 83 I N 1.142 121.755 120.570 0.072 0.000 2.499 83 I HA 0.192 4.361 4.170 -0.003 0.000 0.288 83 I C -0.905 175.239 176.117 0.045 0.000 1.048 83 I CA -0.440 60.892 61.300 0.054 0.000 1.062 83 I CB 2.229 40.261 38.000 0.052 0.000 1.238 83 I HN 0.459 nan 8.210 nan 0.000 0.426 84 D N 5.702 126.126 120.400 0.040 0.000 2.473 84 D HA 0.190 4.829 4.640 -0.003 0.000 0.226 84 D C 0.819 177.146 176.300 0.045 0.000 1.089 84 D CA -0.507 53.520 54.000 0.045 0.000 0.883 84 D CB 1.060 41.888 40.800 0.046 0.000 1.029 84 D HN 0.696 nan 8.370 nan 0.000 0.517 85 C N 2.606 121.935 119.300 0.048 0.000 2.576 85 C HA 0.297 4.755 4.460 -0.003 0.000 0.267 85 C C 0.781 175.811 174.990 0.068 0.000 1.364 85 C CA -0.572 58.471 59.018 0.042 0.000 1.723 85 C CB -1.907 25.853 27.740 0.033 0.000 1.778 85 C HN 0.661 nan 8.230 nan 0.000 0.572 86 H N 0.460 119.505 119.070 -0.042 0.000 3.287 86 H HA 0.480 5.034 4.556 -0.002 0.000 0.329 86 H C -0.585 174.727 175.328 -0.027 0.000 1.130 86 H CA 0.658 56.662 56.048 -0.074 0.000 1.593 86 H CB 0.846 30.540 29.762 -0.114 0.000 1.916 86 H HN 0.467 nan 8.280 nan 0.000 0.503 87 T N 1.415 116.018 114.554 0.083 0.000 2.853 87 T HA 0.264 4.612 4.350 -0.003 0.000 0.311 87 T C -0.795 173.908 174.700 0.006 0.000 1.307 87 T CA -0.910 61.299 62.100 0.183 0.000 1.019 87 T CB 1.754 70.719 68.868 0.160 0.000 1.264 87 T HN 0.717 nan 8.240 nan 0.000 0.497 88 H N 2.274 121.477 119.070 0.221 0.000 2.534 88 H HA 0.269 4.824 4.556 -0.001 0.000 0.250 88 H C 0.913 176.502 175.328 0.435 0.000 1.256 88 H CA -0.431 55.772 56.048 0.257 0.000 1.000 88 H CB 0.851 30.785 29.762 0.286 0.000 1.801 88 H HN 0.358 nan 8.280 nan 0.000 0.569 89 L N 0.944 122.386 121.223 0.365 0.000 2.189 89 L HA -0.123 4.215 4.340 -0.003 0.000 0.214 89 L C 0.548 177.499 176.870 0.135 0.000 1.097 89 L CA 1.260 56.262 54.840 0.270 0.000 0.764 89 L CB 0.185 42.312 42.059 0.114 0.000 0.900 89 L HN 0.062 nan 8.230 nan 0.000 0.436 90 V N 0.914 120.955 119.914 0.211 0.000 2.407 90 V HA 0.424 4.543 4.120 -0.003 0.000 0.278 90 V C -0.385 175.904 176.094 0.325 0.000 1.037 90 V CA -0.350 62.006 62.300 0.094 0.000 0.900 90 V CB 0.521 32.406 31.823 0.102 0.000 0.983 90 V HN 0.266 nan 8.190 nan 0.000 0.459 91 F N 2.127 122.147 119.950 0.117 0.000 2.890 91 F HA 0.710 5.235 4.527 -0.003 0.000 0.326 91 F C -0.154 175.647 175.800 0.002 0.000 1.143 91 F CA -0.910 57.132 58.000 0.070 0.000 0.906 91 F CB 0.719 39.703 39.000 -0.027 0.000 1.303 91 F HN 0.632 nan 8.300 nan 0.000 0.447 92 G N 0.440 109.379 108.800 0.232 0.000 2.410 92 G HA2 0.666 4.625 3.960 -0.003 0.000 0.330 92 G HA3 0.666 4.625 3.960 -0.003 0.000 0.330 92 G C 0.215 175.229 174.900 0.190 0.000 1.142 92 G CA -0.221 44.951 45.100 0.121 0.000 0.902 92 G HN 2.060 nan 8.290 nan 0.000 0.491 93 G N 1.066 109.934 108.800 0.114 0.000 2.598 93 G HA2 0.084 4.043 3.960 -0.003 0.000 0.269 93 G HA3 0.084 4.043 3.960 -0.003 0.000 0.269 93 G C -0.002 175.011 174.900 0.189 0.000 1.289 93 G CA 0.656 45.819 45.100 0.106 0.000 0.926 93 G HN 2.081 nan 8.290 nan 0.000 0.567 94 N N -2.658 116.095 118.700 0.088 0.000 2.934 94 N HA 0.658 5.396 4.740 -0.003 0.000 0.253 94 N C -0.115 175.378 175.510 -0.029 0.000 1.466 94 N CA -0.893 52.187 53.050 0.050 0.000 0.858 94 N CB 0.912 39.440 38.487 0.068 0.000 1.459 94 N HN 0.558 nan 8.380 nan 0.000 0.532 95 R N -0.186 120.277 120.500 -0.061 0.000 2.700 95 R HA 0.404 4.743 4.340 -0.003 0.000 0.377 95 R C 0.320 176.628 176.300 0.013 0.000 1.130 95 R CA -0.027 56.048 56.100 -0.041 0.000 1.055 95 R CB 0.248 30.503 30.300 -0.076 0.000 1.387 95 R HN 0.730 nan 8.270 nan 0.000 0.580 96 A N 1.105 123.928 122.820 0.005 0.000 1.969 96 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 96 A C 2.126 179.783 177.584 0.122 0.000 1.169 96 A CA 0.896 52.954 52.037 0.034 0.000 0.635 96 A CB -0.211 18.782 19.000 -0.013 0.000 0.810 96 A HN 0.338 nan 8.150 nan 0.000 0.445 97 M N 0.526 120.168 119.600 0.070 0.000 2.065 97 M HA -0.246 4.233 4.480 -0.003 0.000 0.259 97 M C 2.185 178.529 176.300 0.073 0.000 1.071 97 M CA 2.591 57.928 55.300 0.062 0.000 1.109 97 M CB -0.442 32.176 32.600 0.030 0.000 1.313 97 M HN 0.684 nan 8.290 nan 0.000 0.408 98 E N -0.738 119.502 120.200 0.067 0.000 2.204 98 E HA -0.222 4.126 4.350 -0.003 0.000 0.194 98 E C 1.909 178.553 176.600 0.073 0.000 0.989 98 E CA 1.187 57.617 56.400 0.050 0.000 0.824 98 E CB -0.977 28.743 29.700 0.032 0.000 0.756 98 E HN 0.620 nan 8.360 nan 0.000 0.477 99 F N 2.527 122.462 119.950 -0.025 0.000 2.069 99 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 99 F C 2.377 178.164 175.800 -0.021 0.000 1.113 99 F CA 2.231 60.217 58.000 -0.024 0.000 1.214 99 F CB -0.131 38.857 39.000 -0.019 0.000 0.978 99 F HN 0.023 nan 8.300 nan 0.000 0.474 100 E N -0.031 120.253 120.200 0.141 0.000 2.077 100 E HA -0.240 4.109 4.350 -0.003 0.000 0.193 100 E C 2.273 178.840 176.600 -0.054 0.000 0.989 100 E CA 1.611 58.029 56.400 0.030 0.000 0.800 100 E CB -0.205 29.556 29.700 0.101 0.000 0.746 100 E HN 0.498 nan 8.360 nan 0.000 0.452 101 M N 0.028 119.611 119.600 -0.028 0.000 2.080 101 M HA -0.172 4.307 4.480 -0.003 0.000 0.260 101 M C 2.525 178.778 176.300 -0.079 0.000 1.068 101 M CA 1.573 56.847 55.300 -0.043 0.000 1.109 101 M CB -0.283 32.302 32.600 -0.025 0.000 1.342 101 M HN 0.054 nan 8.290 nan 0.000 0.405 102 R N 0.407 120.844 120.500 -0.105 0.000 2.091 102 R HA -0.126 4.213 4.340 -0.003 0.000 0.238 102 R C 2.076 178.277 176.300 -0.165 0.000 1.136 102 R CA 1.341 57.363 56.100 -0.130 0.000 0.959 102 R CB -0.551 29.656 30.300 -0.156 0.000 0.856 102 R HN 0.382 nan 8.270 nan 0.000 0.437 103 L N 0.704 121.785 121.223 -0.236 0.000 2.275 103 L HA -0.118 4.220 4.340 -0.003 0.000 0.215 103 L C 1.349 178.140 176.870 -0.131 0.000 1.119 103 L CA 0.663 55.370 54.840 -0.222 0.000 0.790 103 L CB -0.242 41.634 42.059 -0.306 0.000 0.919 103 L HN 0.186 nan 8.230 nan 0.000 0.443 104 N N 0.180 118.818 118.700 -0.103 0.000 2.398 104 N HA 0.035 4.774 4.740 -0.003 0.000 0.188 104 N C 1.286 176.757 175.510 -0.064 0.000 1.122 104 N CA 0.947 53.955 53.050 -0.069 0.000 0.866 104 N CB 0.787 39.243 38.487 -0.052 0.000 0.970 104 N HN 0.379 nan 8.380 nan 0.000 0.462 105 G N -0.176 108.580 108.800 -0.074 0.000 2.141 105 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.231 105 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.231 105 G C 0.265 175.127 174.900 -0.063 0.000 0.984 105 G CA 0.109 45.171 45.100 -0.065 0.000 0.660 105 G HN 0.569 nan 8.290 nan 0.000 0.525 106 A N 0.460 123.240 122.820 -0.066 0.000 2.445 106 A HA 0.694 5.013 4.320 -0.003 0.000 0.242 106 A C 1.112 178.652 177.584 -0.074 0.000 1.075 106 A CA 1.187 53.183 52.037 -0.069 0.000 0.777 106 A CB 0.204 19.168 19.000 -0.060 0.000 1.013 106 A HN 1.790 nan 8.150 nan 0.000 0.493 107 T N -0.644 113.844 114.554 -0.110 0.000 2.847 107 T HA 0.354 4.702 4.350 -0.003 0.000 0.279 107 T C 0.945 175.553 174.700 -0.153 0.000 0.984 107 T CA 0.387 62.395 62.100 -0.153 0.000 0.988 107 T CB 0.275 68.972 68.868 -0.285 0.000 1.040 107 T HN 0.902 nan 8.240 nan 0.000 0.528 108 Y N -0.448 119.831 120.300 -0.036 0.000 2.207 108 Y HA -0.037 4.512 4.550 -0.003 0.000 0.287 108 Y C 2.347 178.228 175.900 -0.031 0.000 1.156 108 Y CA 1.495 59.574 58.100 -0.035 0.000 1.182 108 Y CB -0.747 37.693 38.460 -0.035 0.000 0.979 108 Y HN 0.839 nan 8.280 nan 0.000 0.521 109 E N 0.840 120.618 120.200 -0.704 0.000 2.047 109 E HA -0.217 4.132 4.350 -0.003 0.000 0.191 109 E C 1.938 178.436 176.600 -0.172 0.000 0.987 109 E CA 1.523 57.689 56.400 -0.389 0.000 0.799 109 E CB -0.101 29.269 29.700 -0.551 0.000 0.752 109 E HN 0.752 nan 8.360 nan 0.000 0.449 110 E N 0.388 120.477 120.200 -0.185 0.000 2.118 110 E HA -0.199 4.150 4.350 -0.003 0.000 0.195 110 E C 2.264 178.828 176.600 -0.061 0.000 0.992 110 E CA 1.203 57.540 56.400 -0.105 0.000 0.804 110 E CB -0.142 29.497 29.700 -0.102 0.000 0.741 110 E HN 0.406 nan 8.360 nan 0.000 0.458 111 I N 1.330 121.871 120.570 -0.048 0.000 2.142 111 I HA -0.265 3.903 4.170 -0.003 0.000 0.240 111 I C 2.653 178.769 176.117 -0.000 0.000 1.078 111 I CA 0.976 62.267 61.300 -0.014 0.000 1.343 111 I CB -0.386 37.617 38.000 0.005 0.000 1.046 111 I HN 0.074 nan 8.210 nan 0.000 0.405 112 A N 0.934 123.765 122.820 0.018 0.000 1.883 112 A HA -0.258 4.061 4.320 -0.003 0.000 0.217 112 A C 2.295 179.882 177.584 0.005 0.000 1.186 112 A CA 1.850 53.903 52.037 0.026 0.000 0.624 112 A CB -0.558 18.481 19.000 0.066 0.000 0.822 112 A HN 0.346 nan 8.150 nan 0.000 0.444 113 K N -0.474 119.921 120.400 -0.009 0.000 2.209 113 K HA -0.037 4.281 4.320 -0.003 0.000 0.204 113 K C 1.923 178.515 176.600 -0.013 0.000 1.048 113 K CA 1.004 57.283 56.287 -0.014 0.000 0.940 113 K CB -0.262 32.222 32.500 -0.028 0.000 0.729 113 K HN 0.459 nan 8.250 nan 0.000 0.451 114 A N 0.290 123.102 122.820 -0.013 0.000 2.238 114 A HA 0.164 4.482 4.320 -0.003 0.000 0.208 114 A C 1.364 178.945 177.584 -0.006 0.000 1.177 114 A CA 0.916 52.947 52.037 -0.010 0.000 0.804 114 A CB -0.175 18.818 19.000 -0.012 0.000 0.823 114 A HN 0.416 nan 8.150 nan 0.000 0.482 115 G N -2.175 106.623 108.800 -0.004 0.000 2.148 115 G HA2 0.014 3.973 3.960 -0.003 0.000 0.203 115 G HA3 0.014 3.973 3.960 -0.003 0.000 0.203 115 G C 0.641 175.537 174.900 -0.006 0.000 0.993 115 G CA 0.133 45.231 45.100 -0.004 0.000 0.661 115 G HN 1.285 nan 8.290 nan 0.000 0.518 116 G N -0.696 108.102 108.800 -0.003 0.000 2.562 116 G HA2 0.833 4.792 3.960 -0.003 0.000 0.275 116 G HA3 0.833 4.792 3.960 -0.003 0.000 0.275 116 G C 0.739 175.635 174.900 -0.007 0.000 1.196 116 G CA 0.882 45.980 45.100 -0.005 0.000 0.908 116 G HN 1.967 nan 8.290 nan 0.000 0.524 117 G N -0.994 107.795 108.800 -0.017 0.000 2.479 117 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.686 117 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.686 117 G C 0.821 175.693 174.900 -0.046 0.000 1.295 117 G CA -0.042 45.043 45.100 -0.025 0.000 0.922 117 G HN 1.269 nan 8.290 nan 0.000 0.582 118 I N 0.108 120.646 120.570 -0.053 0.000 2.423 118 I HA -0.128 4.041 4.170 -0.003 0.000 0.254 118 I C 2.543 178.636 176.117 -0.039 0.000 1.151 118 I CA 2.212 63.479 61.300 -0.055 0.000 1.421 118 I CB -0.137 37.820 38.000 -0.070 0.000 1.079 118 I HN 0.679 nan 8.210 nan 0.000 0.431 119 V N -0.284 119.611 119.914 -0.033 0.000 2.568 119 V HA -0.294 3.825 4.120 -0.003 0.000 0.253 119 V C 2.454 178.537 176.094 -0.019 0.000 1.072 119 V CA 2.416 64.706 62.300 -0.016 0.000 1.084 119 V CB -0.252 31.562 31.823 -0.014 0.000 0.676 119 V HN 0.652 nan 8.190 nan 0.000 0.469 120 S N -0.685 114.992 115.700 -0.038 0.000 2.368 120 S HA -0.169 4.300 4.470 -0.003 0.000 0.224 120 S C 2.137 176.695 174.600 -0.069 0.000 1.029 120 S CA 2.095 60.269 58.200 -0.044 0.000 0.988 120 S CB -0.326 62.845 63.200 -0.049 0.000 0.838 120 S HN 0.750 nan 8.310 nan 0.000 0.462 121 S N 0.581 116.198 115.700 -0.138 0.000 2.387 121 S HA -0.010 4.458 4.470 -0.003 0.000 0.226 121 S C 1.876 176.414 174.600 -0.102 0.000 1.026 121 S CA 1.129 59.177 58.200 -0.253 0.000 0.972 121 S CB -0.343 62.459 63.200 -0.664 0.000 0.814 121 S HN 0.414 nan 8.310 nan 0.000 0.477 122 V N 2.069 121.986 119.914 0.005 0.000 2.261 122 V HA -0.174 3.945 4.120 -0.003 0.000 0.246 122 V C 2.457 178.592 176.094 0.068 0.000 1.047 122 V CA 1.678 64.036 62.300 0.097 0.000 1.015 122 V CB -0.599 31.282 31.823 0.097 0.000 0.642 122 V HN 0.357 nan 8.190 nan 0.000 0.446 123 R N 0.069 120.590 120.500 0.035 0.000 2.083 123 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 123 R C 2.085 178.407 176.300 0.035 0.000 1.137 123 R CA 1.956 58.076 56.100 0.033 0.000 0.951 123 R CB -0.499 29.811 30.300 0.018 0.000 0.851 123 R HN 0.507 nan 8.270 nan 0.000 0.434 124 D N -0.674 119.740 120.400 0.024 0.000 2.178 124 D HA -0.093 4.546 4.640 -0.003 0.000 0.201 124 D C 1.676 178.009 176.300 0.055 0.000 0.980 124 D CA 1.324 55.344 54.000 0.032 0.000 0.842 124 D CB -0.168 40.648 40.800 0.025 0.000 0.948 124 D HN 0.208 nan 8.370 nan 0.000 0.472 125 T N 0.169 114.768 114.554 0.075 0.000 2.851 125 T HA 0.010 4.358 4.350 -0.003 0.000 0.262 125 T C 1.937 176.694 174.700 0.095 0.000 1.043 125 T CA 0.442 62.607 62.100 0.109 0.000 1.140 125 T CB 0.135 69.111 68.868 0.179 0.000 0.872 125 T HN 0.100 nan 8.240 nan 0.000 0.446 126 R N 1.166 121.720 120.500 0.090 0.000 2.120 126 R HA 0.072 4.410 4.340 -0.003 0.000 0.234 126 R C 2.574 178.911 176.300 0.060 0.000 1.123 126 R CA 1.185 57.333 56.100 0.080 0.000 0.975 126 R CB -0.316 30.031 30.300 0.078 0.000 0.866 126 R HN 0.323 nan 8.270 nan 0.000 0.446 127 A N 0.761 123.612 122.820 0.051 0.000 2.119 127 A HA 0.088 4.406 4.320 -0.003 0.000 0.216 127 A C 0.945 178.550 177.584 0.034 0.000 1.152 127 A CA 0.441 52.502 52.037 0.039 0.000 0.708 127 A CB 0.025 19.044 19.000 0.032 0.000 0.805 127 A HN 0.069 nan 8.150 nan 0.000 0.460 128 L N 0.477 121.723 121.223 0.038 0.000 2.344 128 L HA 0.376 4.714 4.340 -0.003 0.000 0.272 128 L C 0.754 177.642 176.870 0.030 0.000 1.035 128 L CA -0.707 54.151 54.840 0.029 0.000 0.807 128 L CB 1.780 43.853 42.059 0.024 0.000 1.237 128 L HN 0.295 nan 8.230 nan 0.000 0.442 129 S N -0.925 114.787 115.700 0.021 0.000 2.645 129 S HA 0.142 4.610 4.470 -0.003 0.000 0.266 129 S C 0.543 175.153 174.600 0.017 0.000 1.258 129 S CA -0.779 57.433 58.200 0.020 0.000 0.990 129 S CB 1.166 64.374 63.200 0.014 0.000 0.967 129 S HN 0.621 nan 8.310 nan 0.000 0.556 130 D N 1.135 121.546 120.400 0.018 0.000 2.123 130 D HA -0.131 4.507 4.640 -0.003 0.000 0.196 130 D C 1.641 177.943 176.300 0.003 0.000 0.992 130 D CA 1.654 55.663 54.000 0.014 0.000 0.833 130 D CB -0.220 40.590 40.800 0.016 0.000 0.954 130 D HN 0.659 nan 8.370 nan 0.000 0.455 131 E N 0.741 120.942 120.200 0.002 0.000 2.049 131 E HA -0.141 4.208 4.350 -0.003 0.000 0.198 131 E C 2.403 178.996 176.600 -0.011 0.000 1.007 131 E CA 0.498 56.896 56.400 -0.004 0.000 0.809 131 E CB -0.552 29.147 29.700 -0.002 0.000 0.749 131 E HN 0.125 nan 8.360 nan 0.000 0.450 132 V N 0.759 120.668 119.914 -0.008 0.000 2.358 132 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 132 V C 2.282 178.359 176.094 -0.027 0.000 1.047 132 V CA 1.405 63.697 62.300 -0.015 0.000 1.035 132 V CB -0.512 31.306 31.823 -0.007 0.000 0.658 132 V HN 0.226 nan 8.190 nan 0.000 0.452 133 L N -0.387 120.823 121.223 -0.021 0.000 2.083 133 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 133 L C 2.461 179.296 176.870 -0.058 0.000 1.083 133 L CA 1.106 55.923 54.840 -0.038 0.000 0.752 133 L CB -0.575 41.479 42.059 -0.008 0.000 0.899 133 L HN 0.214 nan 8.230 nan 0.000 0.433 134 V N -0.082 119.809 119.914 -0.039 0.000 2.358 134 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 134 V C 2.755 178.815 176.094 -0.055 0.000 1.047 134 V CA 1.740 64.014 62.300 -0.043 0.000 1.035 134 V CB -0.871 30.936 31.823 -0.028 0.000 0.658 134 V HN 0.484 nan 8.190 nan 0.000 0.452 135 A N -0.818 121.974 122.820 -0.048 0.000 1.908 135 A HA -0.310 4.009 4.320 -0.003 0.000 0.218 135 A C 2.163 179.706 177.584 -0.068 0.000 1.181 135 A CA 2.085 54.092 52.037 -0.049 0.000 0.627 135 A CB -0.486 18.492 19.000 -0.036 0.000 0.818 135 A HN 0.634 nan 8.150 nan 0.000 0.445 136 Q N -1.309 118.437 119.800 -0.090 0.000 2.311 136 Q HA 0.111 4.449 4.340 -0.003 0.000 0.203 136 Q C 2.157 178.043 176.000 -0.189 0.000 0.954 136 Q CA 0.816 56.540 55.803 -0.130 0.000 0.885 136 Q CB -0.152 28.497 28.738 -0.149 0.000 0.963 136 Q HN 0.702 nan 8.270 nan 0.000 0.471 137 A N 0.250 122.966 122.820 -0.174 0.000 2.030 137 A HA 0.020 4.338 4.320 -0.003 0.000 0.215 137 A C 1.919 179.436 177.584 -0.112 0.000 1.164 137 A CA 0.193 52.121 52.037 -0.180 0.000 0.697 137 A CB -0.229 18.681 19.000 -0.149 0.000 0.827 137 A HN 0.233 nan 8.150 nan 0.000 0.457 138 L N -0.231 120.940 121.223 -0.086 0.000 2.043 138 L HA -0.152 4.187 4.340 -0.003 0.000 0.212 138 L C -0.547 176.287 176.870 -0.061 0.000 1.075 138 L CA 1.665 56.465 54.840 -0.066 0.000 0.752 138 L CB -1.337 40.688 42.059 -0.056 0.000 0.891 138 L HN 0.239 nan 8.230 nan 0.000 0.432 139 P HA -0.142 nan 4.420 nan 0.000 0.217 139 P C 1.397 178.672 177.300 -0.043 0.000 1.150 139 P CA 1.319 64.389 63.100 -0.049 0.000 0.832 139 P CB -0.017 31.654 31.700 -0.047 0.000 0.787 140 R N -1.099 119.371 120.500 -0.050 0.000 2.066 140 R HA -0.069 4.269 4.340 -0.003 0.000 0.232 140 R C 2.194 178.480 176.300 -0.022 0.000 1.131 140 R CA 0.942 57.027 56.100 -0.025 0.000 0.955 140 R CB -1.358 28.926 30.300 -0.027 0.000 0.851 140 R HN 0.156 nan 8.270 nan 0.000 0.432 141 L N 1.780 122.979 121.223 -0.039 0.000 1.989 141 L HA -0.185 4.154 4.340 -0.003 0.000 0.211 141 L C 1.417 178.257 176.870 -0.049 0.000 1.071 141 L CA 1.975 56.790 54.840 -0.042 0.000 0.749 141 L CB -0.590 41.436 42.059 -0.056 0.000 0.890 141 L HN 0.074 nan 8.230 nan 0.000 0.431 142 D N -1.103 119.265 120.400 -0.052 0.000 2.221 142 D HA -0.157 4.482 4.640 -0.003 0.000 0.204 142 D C 2.004 178.276 176.300 -0.046 0.000 0.982 142 D CA 1.669 55.636 54.000 -0.056 0.000 0.857 142 D CB -0.060 40.708 40.800 -0.053 0.000 0.934 142 D HN 0.435 nan 8.370 nan 0.000 0.475 143 T N 0.925 115.459 114.554 -0.033 0.000 2.777 143 T HA -0.044 4.305 4.350 -0.003 0.000 0.266 143 T C 2.251 176.941 174.700 -0.017 0.000 1.040 143 T CA 0.464 62.550 62.100 -0.023 0.000 1.141 143 T CB -0.115 68.746 68.868 -0.012 0.000 0.868 143 T HN 0.127 nan 8.240 nan 0.000 0.444 144 L N 0.448 121.662 121.223 -0.014 0.000 2.056 144 L HA -0.005 4.333 4.340 -0.003 0.000 0.207 144 L C 2.462 179.318 176.870 -0.022 0.000 1.078 144 L CA 1.054 55.892 54.840 -0.005 0.000 0.749 144 L CB -0.587 41.472 42.059 -0.001 0.000 0.901 144 L HN 0.243 nan 8.230 nan 0.000 0.433 145 L N -0.335 120.856 121.223 -0.053 0.000 2.079 145 L HA -0.209 4.130 4.340 -0.003 0.000 0.210 145 L C 2.807 179.631 176.870 -0.077 0.000 1.081 145 L CA 1.546 56.335 54.840 -0.084 0.000 0.752 145 L CB -0.758 41.233 42.059 -0.114 0.000 0.896 145 L HN 0.413 nan 8.230 nan 0.000 0.433 146 S N -0.695 114.969 115.700 -0.061 0.000 2.500 146 S HA -0.165 4.303 4.470 -0.003 0.000 0.239 146 S C 1.373 175.948 174.600 -0.041 0.000 0.989 146 S CA 0.933 59.096 58.200 -0.061 0.000 0.951 146 S CB -0.300 62.868 63.200 -0.053 0.000 0.759 146 S HN 0.541 nan 8.310 nan 0.000 0.523 147 E N 0.375 120.575 120.200 -0.001 0.000 2.465 147 E HA 0.327 4.675 4.350 -0.003 0.000 0.195 147 E C 0.976 177.648 176.600 0.121 0.000 1.028 147 E CA 0.125 56.578 56.400 0.089 0.000 0.899 147 E CB 0.209 29.980 29.700 0.117 0.000 1.032 147 E HN 0.680 nan 8.360 nan 0.000 0.468 148 G N 1.099 109.880 108.800 -0.032 0.000 2.157 148 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.239 148 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.239 148 G C 0.366 175.271 174.900 0.009 0.000 0.982 148 G CA -0.029 45.022 45.100 -0.081 0.000 0.650 148 G HN 0.168 nan 8.290 nan 0.000 0.527 149 V N 1.672 121.592 119.914 0.010 0.000 2.555 149 V HA 0.496 4.615 4.120 -0.003 0.000 0.286 149 V C 1.484 177.542 176.094 -0.060 0.000 1.044 149 V CA 1.084 63.388 62.300 0.007 0.000 1.026 149 V CB 1.491 33.317 31.823 0.005 0.000 0.981 149 V HN 0.905 nan 8.190 nan 0.000 0.480 150 S N 2.002 117.681 115.700 -0.034 0.000 2.549 150 S HA 0.176 4.645 4.470 -0.003 0.000 0.225 150 S C 0.573 175.136 174.600 -0.062 0.000 1.039 150 S CA -0.130 58.012 58.200 -0.095 0.000 0.942 150 S CB 0.618 63.879 63.200 0.101 0.000 0.881 150 S HN 0.632 nan 8.310 nan 0.000 0.503 151 T N 2.360 116.919 114.554 0.009 0.000 2.881 151 T HA 0.723 5.071 4.350 -0.003 0.000 0.290 151 T C -1.064 173.642 174.700 0.010 0.000 1.000 151 T CA -0.406 61.711 62.100 0.029 0.000 0.978 151 T CB 1.592 70.502 68.868 0.069 0.000 0.997 151 T HN 0.262 nan 8.240 nan 0.000 0.443 152 I N 1.789 122.359 120.570 0.001 0.000 2.619 152 I HA 0.379 4.548 4.170 -0.003 0.000 0.292 152 I C -0.288 175.829 176.117 0.001 0.000 1.100 152 I CA -0.884 60.417 61.300 0.003 0.000 1.043 152 I CB 2.388 40.383 38.000 -0.007 0.000 1.239 152 I HN 0.477 nan 8.210 nan 0.000 0.420 153 E N 6.923 127.123 120.200 -0.001 0.000 2.197 153 E HA 0.544 4.892 4.350 -0.003 0.000 0.281 153 E C -1.455 175.121 176.600 -0.039 0.000 0.995 153 E CA -0.460 55.924 56.400 -0.026 0.000 0.808 153 E CB 1.540 31.212 29.700 -0.046 0.000 1.093 153 E HN 0.495 nan 8.360 nan 0.000 0.394 154 I N 4.176 124.719 120.570 -0.045 0.000 2.436 154 I HA 0.296 4.465 4.170 -0.003 0.000 0.289 154 I C 0.012 176.079 176.117 -0.083 0.000 1.010 154 I CA -0.749 60.526 61.300 -0.041 0.000 1.098 154 I CB 1.827 39.830 38.000 0.005 0.000 1.266 154 I HN 0.266 nan 8.210 nan 0.000 0.434 155 K N 3.421 123.724 120.400 -0.162 0.000 2.132 155 K HA 0.578 4.896 4.320 -0.003 0.000 0.241 155 K C 0.221 176.755 176.600 -0.110 0.000 1.000 155 K CA -0.660 55.500 56.287 -0.211 0.000 0.911 155 K CB 1.655 33.875 32.500 -0.468 0.000 1.093 155 K HN 0.708 nan 8.250 nan 0.000 0.460 156 S N -0.984 114.641 115.700 -0.125 0.000 2.496 156 S HA 0.615 5.083 4.470 -0.003 0.000 0.260 156 S C 1.014 175.512 174.600 -0.170 0.000 1.122 156 S CA -0.010 58.147 58.200 -0.071 0.000 1.019 156 S CB 0.568 63.731 63.200 -0.063 0.000 1.226 156 S HN 0.916 nan 8.310 nan 0.000 0.502 157 G N -1.014 107.704 108.800 -0.137 0.000 2.179 157 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.220 157 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.220 157 G C -0.050 174.830 174.900 -0.032 0.000 0.990 157 G CA 0.278 45.315 45.100 -0.106 0.000 0.646 157 G HN 0.588 nan 8.290 nan 0.000 0.517 158 Y N 0.659 121.073 120.300 0.190 0.000 2.660 158 Y HA 0.491 5.040 4.550 -0.002 0.000 0.254 158 Y C 1.962 177.930 175.900 0.114 0.000 1.176 158 Y CA 0.069 58.259 58.100 0.150 0.000 1.195 158 Y CB 0.660 39.217 38.460 0.161 0.000 1.190 158 Y HN 0.246 nan 8.280 nan 0.000 0.535 159 G N -0.976 107.954 108.800 0.215 0.000 2.742 159 G HA2 0.097 4.055 3.960 -0.003 0.000 0.204 159 G HA3 0.097 4.055 3.960 -0.003 0.000 0.204 159 G C 0.783 175.783 174.900 0.166 0.000 1.126 159 G CA 0.062 45.265 45.100 0.172 0.000 0.829 159 G HN 0.274 nan 8.290 nan 0.000 0.574 160 L N 0.929 122.258 121.223 0.177 0.000 4.001 160 L HA -0.180 4.159 4.340 -0.003 0.000 0.413 160 L C -0.785 176.263 176.870 0.295 0.000 1.185 160 L CA 0.899 55.892 54.840 0.254 0.000 0.963 160 L CB -2.314 39.846 42.059 0.167 0.000 1.976 160 L HN 0.677 nan 8.230 nan 0.000 0.939 161 D N -3.177 117.348 120.400 0.207 0.000 2.654 161 D HA 0.461 5.100 4.640 -0.003 0.000 0.231 161 D C 0.724 177.105 176.300 0.136 0.000 1.239 161 D CA -0.837 53.273 54.000 0.182 0.000 0.790 161 D CB 0.428 41.331 40.800 0.172 0.000 1.480 161 D HN -0.075 nan 8.370 nan 0.000 0.442 162 I N 0.373 121.012 120.570 0.115 0.000 2.118 162 I HA -0.315 3.854 4.170 -0.003 0.000 0.241 162 I C 1.777 177.959 176.117 0.108 0.000 1.070 162 I CA 1.546 62.913 61.300 0.111 0.000 1.327 162 I CB -0.341 37.706 38.000 0.079 0.000 1.034 162 I HN 0.501 nan 8.210 nan 0.000 0.405 163 E N 0.675 120.931 120.200 0.094 0.000 2.065 163 E HA -0.214 4.135 4.350 -0.003 0.000 0.201 163 E C 2.158 178.812 176.600 0.090 0.000 1.016 163 E CA 2.303 58.752 56.400 0.083 0.000 0.818 163 E CB -0.607 29.139 29.700 0.075 0.000 0.749 163 E HN 0.453 nan 8.360 nan 0.000 0.453 164 T N 0.905 115.520 114.554 0.102 0.000 2.812 164 T HA -0.067 4.281 4.350 -0.003 0.000 0.264 164 T C 1.485 176.254 174.700 0.115 0.000 1.042 164 T CA 0.928 63.093 62.100 0.108 0.000 1.140 164 T CB -0.129 68.811 68.868 0.119 0.000 0.870 164 T HN 0.067 nan 8.240 nan 0.000 0.445 165 E N 1.399 121.671 120.200 0.121 0.000 2.085 165 E HA -0.060 4.288 4.350 -0.003 0.000 0.194 165 E C 2.281 178.966 176.600 0.143 0.000 0.994 165 E CA 0.869 57.340 56.400 0.118 0.000 0.801 165 E CB -0.448 29.326 29.700 0.123 0.000 0.743 165 E HN 0.467 nan 8.360 nan 0.000 0.453 166 L N 0.603 121.911 121.223 0.141 0.000 2.093 166 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 166 L C 2.695 179.618 176.870 0.088 0.000 1.085 166 L CA 1.109 56.018 54.840 0.115 0.000 0.755 166 L CB -0.413 41.699 42.059 0.088 0.000 0.904 166 L HN 0.093 nan 8.230 nan 0.000 0.435 167 K N 0.523 120.973 120.400 0.083 0.000 2.063 167 K HA -0.202 4.117 4.320 -0.003 0.000 0.208 167 K C 2.170 178.814 176.600 0.072 0.000 1.048 167 K CA 1.488 57.817 56.287 0.070 0.000 0.928 167 K CB -0.047 32.495 32.500 0.070 0.000 0.713 167 K HN 0.196 nan 8.250 nan 0.000 0.442 168 M N 0.615 120.269 119.600 0.090 0.000 2.159 168 M HA -0.166 4.312 4.480 -0.003 0.000 0.263 168 M C 2.044 178.389 176.300 0.074 0.000 1.063 168 M CA 1.444 56.801 55.300 0.094 0.000 1.110 168 M CB -0.165 32.506 32.600 0.119 0.000 1.374 168 M HN 0.177 nan 8.290 nan 0.000 0.411 169 L N -0.807 120.462 121.223 0.077 0.000 2.109 169 L HA -0.156 4.183 4.340 -0.003 0.000 0.207 169 L C 2.548 179.446 176.870 0.048 0.000 1.086 169 L CA 1.123 56.002 54.840 0.065 0.000 0.760 169 L CB -0.606 41.503 42.059 0.085 0.000 0.910 169 L HN 0.266 nan 8.230 nan 0.000 0.437 170 R N -0.373 120.155 120.500 0.046 0.000 2.081 170 R HA -0.114 4.225 4.340 -0.003 0.000 0.235 170 R C 2.256 178.572 176.300 0.025 0.000 1.131 170 R CA 1.154 57.274 56.100 0.033 0.000 0.960 170 R CB -0.501 29.818 30.300 0.031 0.000 0.856 170 R HN 0.175 nan 8.270 nan 0.000 0.436 171 V N 1.123 121.054 119.914 0.029 0.000 2.343 171 V HA -0.256 3.862 4.120 -0.003 0.000 0.247 171 V C 2.468 178.569 176.094 0.011 0.000 1.051 171 V CA 1.985 64.295 62.300 0.017 0.000 1.036 171 V CB -0.746 31.089 31.823 0.020 0.000 0.654 171 V HN 0.405 nan 8.190 nan 0.000 0.451 172 A N -0.014 122.818 122.820 0.019 0.000 1.877 172 A HA -0.187 4.131 4.320 -0.003 0.000 0.216 172 A C 2.365 179.954 177.584 0.008 0.000 1.186 172 A CA 1.468 53.513 52.037 0.013 0.000 0.620 172 A CB -0.465 18.547 19.000 0.020 0.000 0.822 172 A HN 0.389 nan 8.150 nan 0.000 0.443 173 R N -0.562 119.946 120.500 0.014 0.000 2.091 173 R HA -0.140 4.199 4.340 -0.003 0.000 0.238 173 R C 2.239 178.543 176.300 0.007 0.000 1.136 173 R CA 1.734 57.842 56.100 0.013 0.000 0.959 173 R CB -0.788 29.522 30.300 0.016 0.000 0.856 173 R HN 0.549 nan 8.270 nan 0.000 0.437 174 R N 1.357 121.860 120.500 0.005 0.000 2.081 174 R HA -0.024 4.314 4.340 -0.003 0.000 0.235 174 R C 2.315 178.611 176.300 -0.007 0.000 1.131 174 R CA 1.261 57.361 56.100 0.000 0.000 0.960 174 R CB -0.851 29.449 30.300 0.000 0.000 0.856 174 R HN 0.219 nan 8.270 nan 0.000 0.436 175 L N 0.387 121.602 121.223 -0.013 0.000 2.081 175 L HA -0.185 4.154 4.340 -0.003 0.000 0.212 175 L C 2.512 179.364 176.870 -0.029 0.000 1.080 175 L CA 2.008 56.833 54.840 -0.025 0.000 0.754 175 L CB -0.561 41.480 42.059 -0.030 0.000 0.893 175 L HN 0.420 nan 8.230 nan 0.000 0.433 176 E N -0.154 120.035 120.200 -0.019 0.000 2.265 176 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 176 E C 1.847 178.445 176.600 -0.003 0.000 0.996 176 E CA 1.551 57.942 56.400 -0.014 0.000 0.832 176 E CB 0.132 29.837 29.700 0.008 0.000 0.756 176 E HN 0.560 nan 8.360 nan 0.000 0.491 177 T N -2.318 112.235 114.554 -0.002 0.000 3.100 177 T HA 0.088 4.436 4.350 -0.003 0.000 0.253 177 T C 1.500 176.197 174.700 -0.005 0.000 1.118 177 T CA 0.046 62.148 62.100 0.004 0.000 1.058 177 T CB 0.071 68.942 68.868 0.005 0.000 0.953 177 T HN 0.123 nan 8.240 nan 0.000 0.515 178 L N -0.650 120.562 121.223 -0.018 0.000 2.664 178 L HA 0.493 4.832 4.340 -0.003 0.000 0.233 178 L C 0.707 177.554 176.870 -0.039 0.000 1.113 178 L CA -0.314 54.511 54.840 -0.025 0.000 0.896 178 L CB 0.217 42.259 42.059 -0.028 0.000 1.163 178 L HN -0.004 nan 8.230 nan 0.000 0.497 179 R N 0.426 120.894 120.500 -0.054 0.000 2.707 179 R HA 0.358 4.697 4.340 -0.003 0.000 0.272 179 R C -2.745 173.478 176.300 -0.128 0.000 1.011 179 R CA -1.716 54.330 56.100 -0.089 0.000 0.893 179 R CB 1.230 31.462 30.300 -0.113 0.000 1.233 179 R HN -0.344 nan 8.270 nan 0.000 0.464 180 P HA 0.152 nan 4.420 nan 0.000 0.252 180 P C -0.588 176.142 177.300 -0.950 0.000 1.727 180 P CA 0.069 63.003 63.100 -0.277 0.000 1.134 180 P CB 0.491 32.139 31.700 -0.087 0.000 1.876 181 V N 3.510 122.909 119.914 -0.858 0.000 3.120 181 V HA 0.458 4.577 4.120 -0.003 0.000 0.303 181 V C -1.135 174.778 176.094 -0.303 0.000 1.238 181 V CA -1.181 60.609 62.300 -0.851 0.000 1.008 181 V CB 3.130 34.718 31.823 -0.392 0.000 1.064 181 V HN 0.324 nan 8.190 nan 0.000 0.434 182 R N 4.765 125.214 120.500 -0.084 0.000 2.255 182 R HA 0.701 5.039 4.340 -0.003 0.000 0.326 182 R C -1.390 174.932 176.300 0.037 0.000 0.986 182 R CA -0.489 55.693 56.100 0.136 0.000 0.847 182 R CB 1.093 31.545 30.300 0.254 0.000 1.111 182 R HN 0.748 nan 8.270 nan 0.000 0.452 183 I N 5.745 126.334 120.570 0.032 0.000 2.465 183 I HA 0.300 4.469 4.170 -0.003 0.000 0.291 183 I C -0.331 175.798 176.117 0.019 0.000 1.014 183 I CA -1.153 60.154 61.300 0.012 0.000 1.093 183 I CB 2.062 40.061 38.000 -0.001 0.000 1.267 183 I HN 0.397 nan 8.210 nan 0.000 0.431 184 V N 2.002 121.923 119.914 0.011 0.000 2.628 184 V HA 0.804 4.923 4.120 -0.003 0.000 0.306 184 V C -0.053 176.039 176.094 -0.003 0.000 1.045 184 V CA -0.394 61.911 62.300 0.008 0.000 0.905 184 V CB 1.539 33.365 31.823 0.006 0.000 0.997 184 V HN 0.818 nan 8.190 nan 0.000 0.436 185 T N 0.867 115.422 114.554 0.002 0.000 2.940 185 T HA 0.782 5.130 4.350 -0.003 0.000 0.288 185 T C -0.165 174.533 174.700 -0.004 0.000 1.033 185 T CA -0.610 61.489 62.100 -0.001 0.000 1.033 185 T CB 1.702 70.584 68.868 0.023 0.000 1.079 185 T HN 0.896 nan 8.240 nan 0.000 0.496 186 S N 0.938 116.627 115.700 -0.018 0.000 2.557 186 S HA 0.406 4.875 4.470 -0.003 0.000 0.291 186 S C -1.600 173.018 174.600 0.029 0.000 1.116 186 S CA -0.750 57.442 58.200 -0.012 0.000 0.992 186 S CB 0.879 64.029 63.200 -0.082 0.000 1.028 186 S HN 0.735 nan 8.310 nan 0.000 0.484 187 Y N 3.943 124.209 120.300 -0.056 0.000 2.436 187 Y HA 0.460 5.008 4.550 -0.003 0.000 0.343 187 Y C -0.145 175.724 175.900 -0.052 0.000 1.008 187 Y CA -0.553 57.520 58.100 -0.046 0.000 1.241 187 Y CB 0.476 38.911 38.460 -0.040 0.000 1.153 187 Y HN 0.513 nan 8.280 nan 0.000 0.521 188 L N 7.038 127.990 121.223 -0.452 0.000 3.083 188 L HA 0.486 4.824 4.340 -0.003 0.000 0.286 188 L C 1.047 177.667 176.870 -0.417 0.000 1.307 188 L CA 0.327 54.936 54.840 -0.385 0.000 0.897 188 L CB -0.435 41.425 42.059 -0.331 0.000 1.306 188 L HN 0.793 nan 8.230 nan 0.000 0.569 189 A N 0.640 123.001 122.820 -0.765 0.000 2.019 189 A HA 0.124 4.442 4.320 -0.003 0.000 0.219 189 A C 1.706 179.239 177.584 -0.086 0.000 1.164 189 A CA 1.089 52.870 52.037 -0.426 0.000 0.644 189 A CB -0.353 18.301 19.000 -0.576 0.000 0.805 189 A HN 0.645 nan 8.150 nan 0.000 0.449 190 A N -1.080 121.630 122.820 -0.184 0.000 2.810 190 A HA 0.264 4.582 4.320 -0.003 0.000 0.247 190 A C 1.056 178.797 177.584 0.261 0.000 1.576 190 A CA 0.419 52.344 52.037 -0.186 0.000 1.294 190 A CB -1.135 17.618 19.000 -0.412 0.000 0.976 190 A HN 0.775 nan 8.150 nan 0.000 0.631 191 H N -0.369 118.850 119.070 0.249 0.000 2.406 191 H HA 0.519 5.074 4.556 -0.001 0.000 0.304 191 H C 0.726 176.264 175.328 0.350 0.000 1.042 191 H CA 0.784 56.947 56.048 0.191 0.000 1.360 191 H CB 0.368 30.092 29.762 -0.063 0.000 1.448 191 H HN 0.602 nan 8.280 nan 0.000 0.553 192 A N -0.024 123.004 122.820 0.347 0.000 2.599 192 A HA 0.425 4.744 4.320 -0.003 0.000 0.290 192 A C -1.012 176.515 177.584 -0.096 0.000 1.101 192 A CA -0.631 51.417 52.037 0.019 0.000 0.674 192 A CB 1.333 20.232 19.000 -0.169 0.000 1.277 192 A HN 0.176 nan 8.150 nan 0.000 0.419 193 T N 3.329 117.698 114.554 -0.309 0.000 2.743 193 T HA 0.558 4.907 4.350 -0.003 0.000 0.293 193 T C -2.528 171.984 174.700 -0.313 0.000 0.945 193 T CA -0.649 61.179 62.100 -0.454 0.000 1.030 193 T CB 0.849 69.527 68.868 -0.316 0.000 0.912 193 T HN 0.410 nan 8.240 nan 0.000 0.483 194 P HA 0.211 nan 4.420 nan 0.000 0.270 194 P C 0.640 177.923 177.300 -0.028 0.000 1.223 194 P CA -0.340 62.704 63.100 -0.092 0.000 0.785 194 P CB 0.458 32.176 31.700 0.029 0.000 0.923 195 A N 2.291 125.104 122.820 -0.011 0.000 1.883 195 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 195 A C 1.548 179.123 177.584 -0.015 0.000 1.186 195 A CA 2.078 54.105 52.037 -0.015 0.000 0.624 195 A CB -1.496 17.497 19.000 -0.012 0.000 0.822 195 A HN 0.701 nan 8.150 nan 0.000 0.444 196 D N -2.385 118.009 120.400 -0.010 0.000 2.403 196 D HA -0.147 4.491 4.640 -0.003 0.000 0.227 196 D C 0.298 176.449 176.300 -0.249 0.000 0.995 196 D CA 0.895 54.831 54.000 -0.106 0.000 0.928 196 D CB -0.253 40.485 40.800 -0.104 0.000 0.887 196 D HN 0.635 nan 8.370 nan 0.000 0.529 197 Y N -0.001 120.293 120.300 -0.010 0.000 2.707 197 Y HA 0.165 4.714 4.550 -0.002 0.000 0.249 197 Y C 0.486 176.371 175.900 -0.024 0.000 1.166 197 Y CA -0.846 57.261 58.100 0.012 0.000 1.184 197 Y CB 0.515 39.006 38.460 0.053 0.000 1.240 197 Y HN -0.340 nan 8.280 nan 0.000 0.547 198 K N 0.671 121.102 120.400 0.051 0.000 2.550 198 K HA 0.051 4.369 4.320 -0.003 0.000 0.280 198 K C 1.280 177.892 176.600 0.021 0.000 0.987 198 K CA 1.216 57.506 56.287 0.006 0.000 1.048 198 K CB 0.171 32.658 32.500 -0.021 0.000 0.879 198 K HN 0.630 nan 8.250 nan 0.000 0.491 199 G N 3.237 112.039 108.800 0.003 0.000 2.175 199 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.265 199 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.265 199 G C 0.253 175.184 174.900 0.052 0.000 0.979 199 G CA 0.657 45.763 45.100 0.010 0.000 0.663 199 G HN 0.591 nan 8.290 nan 0.000 0.533 200 R N -0.218 120.344 120.500 0.105 0.000 2.782 200 R HA 0.294 4.632 4.340 -0.003 0.000 0.293 200 R C 1.113 177.548 176.300 0.226 0.000 1.333 200 R CA -0.488 55.712 56.100 0.168 0.000 1.479 200 R CB 0.025 30.461 30.300 0.225 0.000 1.306 200 R HN 0.125 nan 8.270 nan 0.000 0.654 201 N N 1.634 120.446 118.700 0.187 0.000 2.104 201 N HA -0.201 4.537 4.740 -0.003 0.000 0.190 201 N C 1.778 177.452 175.510 0.274 0.000 1.024 201 N CA 1.869 55.100 53.050 0.302 0.000 0.853 201 N CB -0.049 38.605 38.487 0.280 0.000 1.008 201 N HN 0.436 nan 8.380 nan 0.000 0.424 202 A N 1.113 124.035 122.820 0.171 0.000 1.883 202 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 202 A C 1.783 179.420 177.584 0.088 0.000 1.186 202 A CA 1.850 53.950 52.037 0.105 0.000 0.624 202 A CB -0.629 18.419 19.000 0.080 0.000 0.822 202 A HN 0.187 nan 8.150 nan 0.000 0.444 203 D N -1.855 118.631 120.400 0.143 0.000 2.178 203 D HA -0.148 4.490 4.640 -0.003 0.000 0.201 203 D C 1.655 177.963 176.300 0.012 0.000 0.980 203 D CA 1.485 55.582 54.000 0.161 0.000 0.842 203 D CB -0.372 40.620 40.800 0.320 0.000 0.948 203 D HN 0.611 nan 8.370 nan 0.000 0.472 204 Y N 1.495 121.667 120.300 -0.214 0.000 2.200 204 Y HA -0.120 4.429 4.550 -0.002 0.000 0.290 204 Y C 2.169 177.878 175.900 -0.318 0.000 1.137 204 Y CA 1.040 58.788 58.100 -0.585 0.000 1.163 204 Y CB -0.434 37.857 38.460 -0.283 0.000 0.988 204 Y HN -0.107 nan 8.280 nan 0.000 0.518 205 I N -0.795 119.616 120.570 -0.264 0.000 2.315 205 I HA -0.303 3.865 4.170 -0.003 0.000 0.248 205 I C 2.132 178.101 176.117 -0.247 0.000 1.117 205 I CA 1.748 62.848 61.300 -0.334 0.000 1.404 205 I CB -0.561 37.320 38.000 -0.200 0.000 1.071 205 I HN 0.206 nan 8.210 nan 0.000 0.419 206 T N -0.077 114.388 114.554 -0.147 0.000 2.737 206 T HA -0.138 4.211 4.350 -0.003 0.000 0.265 206 T C 1.477 176.119 174.700 -0.096 0.000 1.038 206 T CA 1.394 63.442 62.100 -0.087 0.000 1.144 206 T CB -0.185 68.671 68.868 -0.021 0.000 0.866 206 T HN 0.299 nan 8.240 nan 0.000 0.434 207 D N 0.245 120.573 120.400 -0.119 0.000 2.183 207 D HA 0.062 4.701 4.640 -0.003 0.000 0.205 207 D C 2.100 178.316 176.300 -0.141 0.000 0.962 207 D CA 0.656 54.613 54.000 -0.073 0.000 0.849 207 D CB 0.094 40.931 40.800 0.061 0.000 0.978 207 D HN 0.257 nan 8.370 nan 0.000 0.488 208 V N 0.153 119.862 119.914 -0.342 0.000 2.721 208 V HA -0.046 4.072 4.120 -0.003 0.000 0.236 208 V C 2.531 178.443 176.094 -0.304 0.000 1.116 208 V CA 0.273 62.370 62.300 -0.338 0.000 1.148 208 V CB -0.140 31.382 31.823 -0.501 0.000 0.886 208 V HN -0.067 nan 8.190 nan 0.000 0.490 209 V N 0.752 120.359 119.914 -0.513 0.000 2.255 209 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 209 V C 2.363 178.430 176.094 -0.044 0.000 1.051 209 V CA 2.273 64.418 62.300 -0.259 0.000 1.018 209 V CB -0.661 30.914 31.823 -0.413 0.000 0.641 209 V HN 0.394 nan 8.190 nan 0.000 0.445 210 L N 0.436 121.584 121.223 -0.125 0.000 2.005 210 L HA -0.067 4.271 4.340 -0.003 0.000 0.207 210 L C 0.300 177.115 176.870 -0.093 0.000 1.072 210 L CA 1.668 56.452 54.840 -0.093 0.000 0.744 210 L CB -2.059 39.946 42.059 -0.091 0.000 0.895 210 L HN 0.361 nan 8.230 nan 0.000 0.433 211 P HA -0.127 nan 4.420 nan 0.000 0.220 211 P C 1.519 178.777 177.300 -0.070 0.000 1.148 211 P CA 1.791 64.854 63.100 -0.062 0.000 0.803 211 P CB -0.103 31.573 31.700 -0.040 0.000 0.782 212 G N 0.672 109.444 108.800 -0.046 0.000 2.402 212 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.216 212 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.216 212 G C 1.486 176.177 174.900 -0.349 0.000 1.162 212 G CA 0.437 45.529 45.100 -0.013 0.000 0.777 212 G HN 0.216 nan 8.290 nan 0.000 0.539 213 L N 1.039 121.927 121.223 -0.559 0.000 2.017 213 L HA -0.025 4.314 4.340 -0.003 0.000 0.208 213 L C 2.597 179.236 176.870 -0.385 0.000 1.073 213 L CA 2.102 56.440 54.840 -0.837 0.000 0.745 213 L CB -0.919 40.847 42.059 -0.489 0.000 0.894 213 L HN 0.379 nan 8.230 nan 0.000 0.432 214 E N -0.530 119.548 120.200 -0.204 0.000 2.085 214 E HA -0.294 4.055 4.350 -0.003 0.000 0.194 214 E C 2.133 178.695 176.600 -0.064 0.000 0.994 214 E CA 1.407 57.755 56.400 -0.086 0.000 0.801 214 E CB -0.147 29.519 29.700 -0.056 0.000 0.743 214 E HN 0.307 nan 8.360 nan 0.000 0.453 215 K N 1.214 121.560 120.400 -0.090 0.000 2.057 215 K HA -0.066 4.253 4.320 -0.003 0.000 0.206 215 K C 1.903 178.468 176.600 -0.059 0.000 1.050 215 K CA 1.323 57.575 56.287 -0.058 0.000 0.935 215 K CB -0.382 32.096 32.500 -0.037 0.000 0.715 215 K HN 0.096 nan 8.250 nan 0.000 0.439 216 A N -0.260 122.492 122.820 -0.113 0.000 1.902 216 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 216 A C 2.115 179.688 177.584 -0.018 0.000 1.181 216 A CA 2.008 53.997 52.037 -0.081 0.000 0.623 216 A CB -0.975 17.913 19.000 -0.186 0.000 0.818 216 A HN 0.559 nan 8.150 nan 0.000 0.443 217 H N 0.073 119.050 119.070 -0.156 0.000 2.357 217 H HA 0.074 4.627 4.556 -0.005 0.000 0.301 217 H C 2.193 177.479 175.328 -0.071 0.000 1.082 217 H CA 1.582 57.566 56.048 -0.108 0.000 1.342 217 H CB -0.360 29.331 29.762 -0.119 0.000 1.389 217 H HN 0.380 nan 8.280 nan 0.000 0.511 218 A N 0.707 123.476 122.820 -0.086 0.000 1.972 218 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 218 A C 2.119 179.641 177.584 -0.104 0.000 1.169 218 A CA 1.632 53.592 52.037 -0.128 0.000 0.635 218 A CB -0.180 18.779 19.000 -0.068 0.000 0.810 218 A HN 0.482 nan 8.150 nan 0.000 0.446 219 E N -1.153 119.009 120.200 -0.064 0.000 2.435 219 E HA 0.101 4.449 4.350 -0.003 0.000 0.195 219 E C 1.213 177.788 176.600 -0.041 0.000 1.029 219 E CA 0.648 57.023 56.400 -0.041 0.000 0.865 219 E CB -0.256 29.435 29.700 -0.016 0.000 0.833 219 E HN 0.781 nan 8.360 nan 0.000 0.510 220 G N 1.702 110.466 108.800 -0.060 0.000 2.198 220 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.260 220 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.260 220 G C 0.749 175.651 174.900 0.004 0.000 1.025 220 G CA 0.527 45.602 45.100 -0.041 0.000 0.769 220 G HN 0.317 nan 8.290 nan 0.000 0.507 221 L N -0.733 120.501 121.223 0.019 0.000 2.585 221 L HA 0.525 4.863 4.340 -0.003 0.000 0.226 221 L C 1.492 178.393 176.870 0.051 0.000 1.113 221 L CA 0.753 55.614 54.840 0.034 0.000 0.876 221 L CB 0.273 42.355 42.059 0.038 0.000 1.072 221 L HN 0.495 nan 8.230 nan 0.000 0.468 222 A N -0.555 122.303 122.820 0.062 0.000 2.319 222 A HA 0.389 4.708 4.320 -0.003 0.000 0.310 222 A C -0.154 177.465 177.584 0.059 0.000 1.152 222 A CA -0.559 51.516 52.037 0.064 0.000 0.783 222 A CB 0.730 19.756 19.000 0.043 0.000 1.184 222 A HN 0.010 nan 8.150 nan 0.000 0.474 223 D N 1.120 121.542 120.400 0.035 0.000 2.327 223 D HA 0.342 4.980 4.640 -0.003 0.000 0.205 223 D C 0.788 177.083 176.300 -0.009 0.000 0.989 223 D CA 1.622 55.634 54.000 0.020 0.000 0.873 223 D CB 0.729 41.537 40.800 0.013 0.000 0.955 223 D HN 0.738 nan 8.370 nan 0.000 0.515 224 A N -0.308 122.504 122.820 -0.014 0.000 2.581 224 A HA 0.587 4.906 4.320 -0.003 0.000 0.290 224 A C -1.542 176.038 177.584 -0.006 0.000 1.119 224 A CA -0.537 51.477 52.037 -0.040 0.000 0.670 224 A CB 1.457 20.427 19.000 -0.050 0.000 1.280 224 A HN -0.122 nan 8.150 nan 0.000 0.425 225 V N 1.482 121.384 119.914 -0.021 0.000 2.487 225 V HA 0.539 4.657 4.120 -0.003 0.000 0.298 225 V C -0.845 175.299 176.094 0.083 0.000 1.028 225 V CA -0.372 61.970 62.300 0.070 0.000 0.860 225 V CB 1.626 33.491 31.823 0.070 0.000 0.991 225 V HN 0.964 nan 8.190 nan 0.000 0.427 226 D N 2.048 122.516 120.400 0.113 0.000 2.525 226 D HA 0.875 5.513 4.640 -0.003 0.000 0.249 226 D C -0.034 176.374 176.300 0.180 0.000 1.072 226 D CA 0.041 54.129 54.000 0.146 0.000 1.067 226 D CB 2.504 43.328 40.800 0.040 0.000 1.282 226 D HN 0.812 nan 8.370 nan 0.000 0.587 227 G N -0.634 108.305 108.800 0.231 0.000 2.576 227 G HA2 0.428 4.386 3.960 -0.003 0.000 0.290 227 G HA3 0.428 4.386 3.960 -0.003 0.000 0.290 227 G C -2.108 172.984 174.900 0.320 0.000 1.442 227 G CA -0.635 44.565 45.100 0.167 0.000 0.792 227 G HN 0.204 nan 8.290 nan 0.000 0.491 228 F N 1.616 121.651 119.950 0.141 0.000 2.430 228 F HA 0.539 5.064 4.527 -0.003 0.000 0.362 228 F C -0.096 175.833 175.800 0.214 0.000 1.103 228 F CA -1.926 56.186 58.000 0.187 0.000 1.045 228 F CB 1.014 40.126 39.000 0.186 0.000 1.276 228 F HN 0.514 nan 8.300 nan 0.000 0.444 229 C N 6.317 125.657 119.300 0.067 0.000 2.200 229 C HA 0.735 5.193 4.460 -0.003 0.000 0.328 229 C C -0.364 174.457 174.990 -0.282 0.000 1.148 229 C CA 0.130 59.102 59.018 -0.076 0.000 1.624 229 C CB -1.495 26.251 27.740 0.010 0.000 2.167 229 C HN 0.906 nan 8.230 nan 0.000 0.484 230 E N 2.113 122.038 120.200 -0.458 0.000 2.423 230 E HA 0.485 4.833 4.350 -0.003 0.000 0.280 230 E C 0.777 177.167 176.600 -0.349 0.000 1.030 230 E CA 0.122 56.234 56.400 -0.480 0.000 0.812 230 E CB 1.108 30.279 29.700 -0.880 0.000 1.313 230 E HN 0.470 nan 8.360 nan 0.000 0.456 231 G N 1.204 109.848 108.800 -0.260 0.000 2.450 231 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.220 231 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.220 231 G C 1.262 176.033 174.900 -0.215 0.000 1.130 231 G CA 1.278 46.257 45.100 -0.202 0.000 0.760 231 G HN 0.576 nan 8.290 nan 0.000 0.557 232 I N -2.619 117.804 120.570 -0.245 0.000 3.793 232 I HA 0.616 4.784 4.170 -0.003 0.000 0.315 232 I C 1.398 177.350 176.117 -0.275 0.000 1.275 232 I CA 0.351 61.523 61.300 -0.212 0.000 1.214 232 I CB 0.188 38.108 38.000 -0.132 0.000 1.018 232 I HN 0.162 nan 8.210 nan 0.000 0.439 233 A N 0.966 123.546 122.820 -0.400 0.000 2.751 233 A HA 0.656 4.974 4.320 -0.003 0.000 0.201 233 A C -0.547 176.639 177.584 -0.663 0.000 1.619 233 A CA -0.270 51.440 52.037 -0.546 0.000 1.607 233 A CB -0.150 18.594 19.000 -0.427 0.000 1.580 233 A HN 0.163 nan 8.150 nan 0.000 0.499 234 F N 1.236 121.105 119.950 -0.135 0.000 2.450 234 F HA 0.529 5.055 4.527 -0.002 0.000 0.332 234 F C 1.134 176.858 175.800 -0.126 0.000 1.093 234 F CA -0.182 57.762 58.000 -0.093 0.000 1.003 234 F CB 1.732 40.702 39.000 -0.049 0.000 1.151 234 F HN 0.454 nan 8.300 nan 0.000 0.474 235 S N 0.665 116.415 115.700 0.084 0.000 2.634 235 S HA 0.264 4.732 4.470 -0.003 0.000 0.261 235 S C 0.955 175.555 174.600 -0.000 0.000 1.271 235 S CA -0.775 57.430 58.200 0.008 0.000 0.985 235 S CB 1.114 64.317 63.200 0.005 0.000 0.968 235 S HN 0.415 nan 8.310 nan 0.000 0.568 236 V N 1.419 121.324 119.914 -0.016 0.000 2.332 236 V HA -0.166 3.952 4.120 -0.003 0.000 0.248 236 V C 2.725 178.803 176.094 -0.027 0.000 1.055 236 V CA 2.316 64.603 62.300 -0.021 0.000 1.038 236 V CB -1.041 30.786 31.823 0.006 0.000 0.651 236 V HN 0.966 nan 8.190 nan 0.000 0.450 237 K N -0.255 120.141 120.400 -0.007 0.000 2.148 237 K HA -0.182 4.136 4.320 -0.003 0.000 0.204 237 K C 2.135 178.722 176.600 -0.022 0.000 1.050 237 K CA 1.489 57.775 56.287 -0.001 0.000 0.942 237 K CB -0.026 32.481 32.500 0.011 0.000 0.724 237 K HN 0.612 nan 8.250 nan 0.000 0.446 238 E N 0.306 120.496 120.200 -0.016 0.000 2.072 238 E HA -0.140 4.209 4.350 -0.003 0.000 0.190 238 E C 1.882 178.387 176.600 -0.158 0.000 0.982 238 E CA 0.766 57.147 56.400 -0.031 0.000 0.803 238 E CB 0.068 29.826 29.700 0.097 0.000 0.755 238 E HN 0.214 nan 8.360 nan 0.000 0.453 239 I N 1.707 122.151 120.570 -0.211 0.000 2.394 239 I HA -0.198 3.970 4.170 -0.003 0.000 0.251 239 I C 2.123 177.896 176.117 -0.573 0.000 1.136 239 I CA 1.336 62.357 61.300 -0.465 0.000 1.425 239 I CB -0.983 36.703 38.000 -0.524 0.000 1.079 239 I HN 0.107 nan 8.210 nan 0.000 0.425 240 D N 0.938 121.160 120.400 -0.297 0.000 2.149 240 D HA -0.251 4.388 4.640 -0.003 0.000 0.198 240 D C 2.394 178.652 176.300 -0.070 0.000 0.990 240 D CA 1.201 55.135 54.000 -0.111 0.000 0.839 240 D CB -0.025 40.812 40.800 0.062 0.000 0.948 240 D HN 0.138 nan 8.370 nan 0.000 0.460 241 R N -0.430 120.014 120.500 -0.094 0.000 2.115 241 R HA -0.072 4.266 4.340 -0.003 0.000 0.230 241 R C 1.935 178.186 176.300 -0.082 0.000 1.111 241 R CA 1.095 57.160 56.100 -0.058 0.000 0.976 241 R CB 0.011 30.272 30.300 -0.065 0.000 0.870 241 R HN 0.157 nan 8.270 nan 0.000 0.445 242 V N 0.348 120.165 119.914 -0.161 0.000 2.407 242 V HA -0.161 3.958 4.120 -0.003 0.000 0.245 242 V C 2.041 178.147 176.094 0.021 0.000 1.041 242 V CA 1.234 63.469 62.300 -0.109 0.000 1.040 242 V CB -0.577 31.139 31.823 -0.178 0.000 0.671 242 V HN 0.191 nan 8.190 nan 0.000 0.455 243 F N 1.242 121.009 119.950 -0.305 0.000 2.171 243 F HA -0.054 4.473 4.527 0.000 0.000 0.300 243 F C 2.512 178.081 175.800 -0.384 0.000 1.090 243 F CA 0.810 58.488 58.000 -0.537 0.000 1.293 243 F CB -1.489 36.792 39.000 -1.197 0.000 1.013 243 F HN 0.144 nan 8.300 nan 0.000 0.486 244 A N 0.122 122.956 122.820 0.022 0.000 1.902 244 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 244 A C 2.508 180.136 177.584 0.074 0.000 1.181 244 A CA 1.990 54.127 52.037 0.167 0.000 0.623 244 A CB -1.187 17.913 19.000 0.167 0.000 0.818 244 A HN 0.277 nan 8.150 nan 0.000 0.443 245 A N -0.300 122.532 122.820 0.021 0.000 1.898 245 A HA 0.195 4.513 4.320 -0.003 0.000 0.216 245 A C 2.488 180.047 177.584 -0.041 0.000 1.181 245 A CA 2.021 54.050 52.037 -0.012 0.000 0.620 245 A CB -0.931 18.048 19.000 -0.034 0.000 0.819 245 A HN 1.027 nan 8.150 nan 0.000 0.442 246 A N -0.865 121.926 122.820 -0.049 0.000 1.898 246 A HA -0.182 4.137 4.320 -0.003 0.000 0.216 246 A C 2.186 179.712 177.584 -0.096 0.000 1.181 246 A CA 1.701 53.675 52.037 -0.106 0.000 0.620 246 A CB -0.580 18.360 19.000 -0.101 0.000 0.819 246 A HN 0.644 nan 8.150 nan 0.000 0.442 247 Q N -0.534 119.246 119.800 -0.033 0.000 2.135 247 Q HA -0.237 4.102 4.340 -0.003 0.000 0.204 247 Q C 2.093 178.099 176.000 0.010 0.000 0.981 247 Q CA 1.715 57.530 55.803 0.019 0.000 0.856 247 Q CB -0.173 28.658 28.738 0.154 0.000 0.902 247 Q HN 0.743 nan 8.270 nan 0.000 0.425 248 Q N -0.422 119.385 119.800 0.011 0.000 2.291 248 Q HA -0.107 4.232 4.340 -0.003 0.000 0.205 248 Q C 1.539 177.535 176.000 -0.008 0.000 0.970 248 Q CA 0.817 56.625 55.803 0.009 0.000 0.876 248 Q CB 0.129 28.875 28.738 0.013 0.000 0.935 248 Q HN 0.330 nan 8.270 nan 0.000 0.455 249 R N -0.965 119.506 120.500 -0.049 0.000 2.334 249 R HA 0.081 4.419 4.340 -0.003 0.000 0.216 249 R C 0.881 177.145 176.300 -0.059 0.000 0.905 249 R CA 0.521 56.585 56.100 -0.060 0.000 1.064 249 R CB 0.676 30.851 30.300 -0.209 0.000 1.046 249 R HN 0.330 nan 8.270 nan 0.000 0.508 250 G N 1.319 110.084 108.800 -0.058 0.000 2.143 250 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.249 250 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.249 250 G C -0.022 174.829 174.900 -0.080 0.000 0.981 250 G CA -0.226 44.851 45.100 -0.037 0.000 0.665 250 G HN 0.153 nan 8.290 nan 0.000 0.528 251 L N 2.325 123.451 121.223 -0.162 0.000 2.305 251 L HA 0.432 4.770 4.340 -0.003 0.000 0.281 251 L C -1.182 175.605 176.870 -0.138 0.000 1.085 251 L CA -2.094 52.640 54.840 -0.177 0.000 0.813 251 L CB 1.109 42.999 42.059 -0.282 0.000 1.157 251 L HN -0.007 nan 8.230 nan 0.000 0.436 252 P HA 0.178 nan 4.420 nan 0.000 0.274 252 P C -0.892 176.293 177.300 -0.193 0.000 1.237 252 P CA -0.245 62.778 63.100 -0.127 0.000 0.793 252 P CB 1.521 33.170 31.700 -0.085 0.000 0.977 253 V N -1.564 118.175 119.914 -0.293 0.000 3.074 253 V HA 0.870 4.989 4.120 -0.003 0.000 0.314 253 V C -0.461 175.425 176.094 -0.347 0.000 1.117 253 V CA -0.989 61.031 62.300 -0.466 0.000 1.014 253 V CB 1.957 33.076 31.823 -1.173 0.000 1.057 253 V HN 0.822 nan 8.190 nan 0.000 0.438 254 K N 1.775 122.035 120.400 -0.234 0.000 2.548 254 K HA 0.898 5.217 4.320 -0.003 0.000 0.282 254 K C -2.041 174.672 176.600 0.187 0.000 1.006 254 K CA -0.969 55.296 56.287 -0.038 0.000 0.892 254 K CB 2.400 34.886 32.500 -0.024 0.000 1.499 254 K HN 0.840 nan 8.250 nan 0.000 0.433 255 L N 0.732 122.102 121.223 0.245 0.000 2.545 255 L HA 0.379 4.717 4.340 -0.003 0.000 0.258 255 L C -1.910 175.186 176.870 0.377 0.000 0.942 255 L CA -0.251 54.824 54.840 0.391 0.000 0.855 255 L CB 2.074 44.414 42.059 0.468 0.000 1.374 255 L HN 0.784 nan 8.230 nan 0.000 0.411 256 H N 3.417 122.705 119.070 0.364 0.000 2.864 256 H HA 0.756 5.310 4.556 -0.003 0.000 0.281 256 H C -0.203 175.393 175.328 0.446 0.000 1.093 256 H CA 0.733 57.089 56.048 0.513 0.000 1.453 256 H CB 0.844 31.015 29.762 0.680 0.000 1.462 256 H HN 0.765 nan 8.280 nan 0.000 0.480 257 A N 2.384 125.467 122.820 0.439 0.000 2.498 257 A HA 0.534 4.852 4.320 -0.003 0.000 0.298 257 A C -0.163 177.581 177.584 0.266 0.000 1.075 257 A CA -0.976 51.238 52.037 0.296 0.000 0.714 257 A CB 1.034 20.168 19.000 0.222 0.000 1.299 257 A HN 0.725 nan 8.150 nan 0.000 0.407 258 E N 0.259 120.577 120.200 0.196 0.000 2.403 258 E HA -0.308 4.040 4.350 -0.003 0.000 0.241 258 E C 0.792 177.581 176.600 0.314 0.000 1.201 258 E CA 1.331 57.861 56.400 0.217 0.000 0.721 258 E CB -1.699 28.121 29.700 0.199 0.000 1.245 258 E HN 0.870 nan 8.360 nan 0.000 0.392 259 Q N 0.123 120.095 119.800 0.286 0.000 2.096 259 Q HA -0.003 4.335 4.340 -0.003 0.000 0.197 259 Q C 1.880 178.087 176.000 0.346 0.000 0.964 259 Q CA 1.002 56.968 55.803 0.271 0.000 0.838 259 Q CB 0.216 29.003 28.738 0.081 0.000 0.906 259 Q HN 0.531 nan 8.270 nan 0.000 0.444 260 L N 0.117 121.459 121.223 0.197 0.000 2.766 260 L HA 0.330 4.668 4.340 -0.003 0.000 0.242 260 L C 0.065 176.646 176.870 -0.482 0.000 1.136 260 L CA -0.082 54.784 54.840 0.044 0.000 0.933 260 L CB 1.105 43.162 42.059 -0.003 0.000 1.241 260 L HN 0.154 nan 8.230 nan 0.000 0.522 261 S N -1.862 113.548 115.700 -0.483 0.000 2.656 261 S HA 0.194 4.663 4.470 -0.003 0.000 0.265 261 S C -1.390 173.098 174.600 -0.186 0.000 1.110 261 S CA -0.966 56.822 58.200 -0.687 0.000 0.821 261 S CB 1.388 64.337 63.200 -0.418 0.000 1.099 261 S HN 0.022 nan 8.310 nan 0.000 0.471 262 N N 0.593 119.228 118.700 -0.107 0.000 2.500 262 N HA 0.494 5.232 4.740 -0.003 0.000 0.236 262 N C 0.051 175.553 175.510 -0.013 0.000 1.022 262 N CA -0.653 52.413 53.050 0.026 0.000 0.935 262 N CB 0.095 38.628 38.487 0.077 0.000 1.147 262 N HN 0.657 nan 8.380 nan 0.000 0.512 263 L N 1.987 123.207 121.223 -0.005 0.000 2.575 263 L HA 0.370 4.709 4.340 -0.003 0.000 0.228 263 L C 1.174 178.051 176.870 0.011 0.000 1.075 263 L CA 0.393 55.224 54.840 -0.016 0.000 0.867 263 L CB 0.223 42.258 42.059 -0.040 0.000 1.097 263 L HN 0.801 nan 8.230 nan 0.000 0.485 264 G N -0.609 108.212 108.800 0.035 0.000 2.154 264 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.186 264 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.186 264 G C 0.899 175.841 174.900 0.069 0.000 1.000 264 G CA 0.067 45.197 45.100 0.049 0.000 0.664 264 G HN 0.374 nan 8.290 nan 0.000 0.513 265 G N 0.675 109.518 108.800 0.073 0.000 2.432 265 G HA2 0.191 4.150 3.960 -0.003 0.000 0.219 265 G HA3 0.191 4.150 3.960 -0.003 0.000 0.219 265 G C 1.943 176.929 174.900 0.144 0.000 1.135 265 G CA 2.515 47.675 45.100 0.101 0.000 0.767 265 G HN 1.553 nan 8.290 nan 0.000 0.550 266 A N 0.992 123.888 122.820 0.127 0.000 1.873 266 A HA -0.007 4.311 4.320 -0.003 0.000 0.215 266 A C 2.153 179.810 177.584 0.121 0.000 1.186 266 A CA 1.822 53.934 52.037 0.126 0.000 0.616 266 A CB -0.379 18.680 19.000 0.099 0.000 0.823 266 A HN 0.443 nan 8.150 nan 0.000 0.442 267 E N -0.735 119.526 120.200 0.102 0.000 2.153 267 E HA -0.163 4.186 4.350 -0.003 0.000 0.194 267 E C 1.904 178.581 176.600 0.128 0.000 0.988 267 E CA 1.069 57.525 56.400 0.093 0.000 0.811 267 E CB -0.227 29.514 29.700 0.068 0.000 0.746 267 E HN 0.541 nan 8.360 nan 0.000 0.466 268 L N 0.947 122.270 121.223 0.166 0.000 2.027 268 L HA -0.081 4.258 4.340 -0.003 0.000 0.206 268 L C 2.245 179.349 176.870 0.390 0.000 1.074 268 L CA 1.976 56.970 54.840 0.256 0.000 0.745 268 L CB -0.564 41.631 42.059 0.225 0.000 0.898 268 L HN 0.013 nan 8.230 nan 0.000 0.433 269 A N -0.262 122.770 122.820 0.354 0.000 1.902 269 A HA -0.124 4.195 4.320 -0.003 0.000 0.217 269 A C 2.449 180.157 177.584 0.207 0.000 1.181 269 A CA 1.867 54.102 52.037 0.330 0.000 0.623 269 A CB -1.256 17.894 19.000 0.251 0.000 0.818 269 A HN 0.604 nan 8.150 nan 0.000 0.443 270 A N 0.292 123.204 122.820 0.153 0.000 1.972 270 A HA -0.079 4.239 4.320 -0.003 0.000 0.219 270 A C 2.436 180.067 177.584 0.079 0.000 1.169 270 A CA 2.197 54.290 52.037 0.093 0.000 0.635 270 A CB -0.892 18.150 19.000 0.070 0.000 0.810 270 A HN 1.045 nan 8.150 nan 0.000 0.446 271 S N -2.237 113.522 115.700 0.098 0.000 2.481 271 S HA -0.069 4.399 4.470 -0.003 0.000 0.231 271 S C 1.277 175.824 174.600 -0.088 0.000 0.996 271 S CA 0.916 59.116 58.200 0.000 0.000 0.942 271 S CB -0.572 62.617 63.200 -0.019 0.000 0.768 271 S HN 0.551 nan 8.310 nan 0.000 0.520 272 Y N 1.811 122.131 120.300 0.034 0.000 2.524 272 Y HA 0.352 4.899 4.550 -0.004 0.000 0.266 272 Y C 0.213 176.075 175.900 -0.063 0.000 1.180 272 Y CA -0.973 57.118 58.100 -0.014 0.000 1.244 272 Y CB -0.628 37.807 38.460 -0.042 0.000 1.125 272 Y HN 0.220 nan 8.280 nan 0.000 0.524 273 N N -0.058 118.684 118.700 0.070 0.000 2.725 273 N HA -0.216 4.523 4.740 -0.003 0.000 0.251 273 N C -0.135 175.375 175.510 0.001 0.000 1.031 273 N CA 0.364 53.429 53.050 0.025 0.000 0.720 273 N CB -0.850 37.642 38.487 0.008 0.000 0.930 273 N HN 0.350 nan 8.380 nan 0.000 0.543 274 A N -0.214 122.603 122.820 -0.006 0.000 2.466 274 A HA 0.249 4.568 4.320 -0.003 0.000 0.238 274 A C 1.478 179.035 177.584 -0.045 0.000 1.074 274 A CA -0.129 51.861 52.037 -0.077 0.000 0.774 274 A CB 0.293 19.246 19.000 -0.078 0.000 1.015 274 A HN 0.405 nan 8.150 nan 0.000 0.498 275 L N 0.968 122.152 121.223 -0.064 0.000 2.093 275 L HA -0.045 4.294 4.340 -0.003 0.000 0.208 275 L C 1.159 178.019 176.870 -0.016 0.000 1.085 275 L CA 1.637 56.455 54.840 -0.037 0.000 0.755 275 L CB -0.443 41.589 42.059 -0.044 0.000 0.904 275 L HN 0.947 nan 8.230 nan 0.000 0.435 276 S N -2.246 113.448 115.700 -0.010 0.000 2.611 276 S HA 0.739 5.207 4.470 -0.003 0.000 0.268 276 S C -1.110 173.516 174.600 0.042 0.000 1.156 276 S CA -0.520 57.688 58.200 0.014 0.000 0.817 276 S CB 1.991 65.197 63.200 0.011 0.000 1.122 276 S HN 0.036 nan 8.310 nan 0.000 0.466 277 A N 1.025 123.878 122.820 0.056 0.000 2.343 277 A HA 0.781 5.100 4.320 -0.003 0.000 0.308 277 A C -1.626 175.998 177.584 0.067 0.000 1.092 277 A CA -0.619 51.474 52.037 0.094 0.000 0.751 277 A CB 0.818 19.879 19.000 0.102 0.000 1.203 277 A HN 0.740 nan 8.150 nan 0.000 0.452 278 D N 0.959 121.404 120.400 0.075 0.000 2.252 278 D HA 0.688 5.327 4.640 -0.003 0.000 0.245 278 D C 0.640 176.962 176.300 0.036 0.000 1.009 278 D CA 0.187 54.166 54.000 -0.035 0.000 0.870 278 D CB 0.865 41.603 40.800 -0.104 0.000 1.251 278 D HN 0.590 nan 8.370 nan 0.000 0.460 279 H N 0.918 119.994 119.070 0.009 0.000 4.692 279 H HA -0.216 4.338 4.556 -0.002 0.000 0.063 279 H C 0.806 176.154 175.328 0.033 0.000 0.623 279 H CA 0.976 57.059 56.048 0.059 0.000 0.906 279 H CB -1.005 28.854 29.762 0.163 0.000 0.412 279 H HN 0.465 nan 8.280 nan 0.000 0.813 280 L N 0.824 122.182 121.223 0.225 0.000 4.179 280 L HA -0.281 4.057 4.340 -0.003 0.000 0.418 280 L C 1.376 178.268 176.870 0.037 0.000 1.168 280 L CA 1.109 56.017 54.840 0.113 0.000 0.972 280 L CB -1.285 40.795 42.059 0.035 0.000 2.005 280 L HN 0.381 nan 8.230 nan 0.000 0.935 281 E N -0.113 120.125 120.200 0.063 0.000 2.097 281 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 281 E C 1.213 177.648 176.600 -0.275 0.000 1.000 281 E CA 2.069 58.396 56.400 -0.121 0.000 0.804 281 E CB -0.121 29.532 29.700 -0.078 0.000 0.740 281 E HN 0.705 nan 8.360 nan 0.000 0.454 282 Y N -0.214 120.113 120.300 0.045 0.000 2.583 282 Y HA 0.251 4.799 4.550 -0.003 0.000 0.294 282 Y C 0.399 176.311 175.900 0.022 0.000 1.170 282 Y CA -0.479 57.639 58.100 0.030 0.000 1.265 282 Y CB 0.125 38.604 38.460 0.032 0.000 1.119 282 Y HN -0.013 nan 8.280 nan 0.000 0.522 283 L N 2.356 123.634 121.223 0.092 0.000 2.453 283 L HA 0.056 4.395 4.340 -0.003 0.000 0.272 283 L C -0.106 176.789 176.870 0.042 0.000 1.182 283 L CA -0.104 54.775 54.840 0.066 0.000 0.858 283 L CB 0.466 42.543 42.059 0.030 0.000 1.120 283 L HN 0.344 nan 8.230 nan 0.000 0.474 284 D N 1.288 121.716 120.400 0.046 0.000 2.385 284 D HA 0.083 4.721 4.640 -0.003 0.000 0.254 284 D C 0.597 176.909 176.300 0.019 0.000 1.053 284 D CA -0.667 53.353 54.000 0.032 0.000 0.992 284 D CB 0.773 41.597 40.800 0.040 0.000 1.145 284 D HN 0.564 nan 8.370 nan 0.000 0.523 285 E N -0.397 119.811 120.200 0.013 0.000 2.097 285 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 285 E C 1.248 177.855 176.600 0.012 0.000 1.000 285 E CA 1.810 58.215 56.400 0.008 0.000 0.804 285 E CB -0.088 29.615 29.700 0.006 0.000 0.740 285 E HN 0.560 nan 8.360 nan 0.000 0.454 286 T N -0.393 114.170 114.554 0.016 0.000 2.708 286 T HA -0.117 4.232 4.350 -0.003 0.000 0.266 286 T C 1.696 176.409 174.700 0.023 0.000 1.037 286 T CA 1.242 63.353 62.100 0.018 0.000 1.146 286 T CB -0.613 68.267 68.868 0.020 0.000 0.865 286 T HN 0.434 nan 8.240 nan 0.000 0.435 287 G N 1.006 109.823 108.800 0.029 0.000 2.422 287 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.218 287 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.218 287 G C 1.829 176.746 174.900 0.029 0.000 1.146 287 G CA 0.904 46.026 45.100 0.036 0.000 0.769 287 G HN 0.576 nan 8.290 nan 0.000 0.547 288 A N 0.936 123.767 122.820 0.019 0.000 1.902 288 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 288 A C 2.307 179.897 177.584 0.010 0.000 1.181 288 A CA 1.967 54.009 52.037 0.010 0.000 0.623 288 A CB -0.346 18.653 19.000 -0.001 0.000 0.818 288 A HN 0.387 nan 8.150 nan 0.000 0.443 289 K N -0.345 120.062 120.400 0.010 0.000 2.097 289 K HA 0.001 4.319 4.320 -0.003 0.000 0.205 289 K C 2.272 178.879 176.600 0.013 0.000 1.050 289 K CA 0.977 57.270 56.287 0.009 0.000 0.938 289 K CB -0.289 32.216 32.500 0.008 0.000 0.718 289 K HN 0.443 nan 8.250 nan 0.000 0.442 290 A N 1.498 124.330 122.820 0.019 0.000 1.898 290 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 290 A C 2.114 179.714 177.584 0.026 0.000 1.181 290 A CA 1.163 53.214 52.037 0.023 0.000 0.620 290 A CB -0.580 18.440 19.000 0.033 0.000 0.819 290 A HN 0.134 nan 8.150 nan 0.000 0.442 291 L N -0.816 120.423 121.223 0.028 0.000 2.017 291 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 291 L C 3.109 179.990 176.870 0.017 0.000 1.073 291 L CA 1.115 55.971 54.840 0.027 0.000 0.745 291 L CB -0.599 41.476 42.059 0.027 0.000 0.894 291 L HN 0.434 nan 8.230 nan 0.000 0.432 292 A N 0.102 122.929 122.820 0.012 0.000 1.933 292 A HA -0.249 4.070 4.320 -0.003 0.000 0.218 292 A C 2.301 179.889 177.584 0.006 0.000 1.175 292 A CA 1.992 54.033 52.037 0.007 0.000 0.628 292 A CB -0.377 18.625 19.000 0.003 0.000 0.814 292 A HN 0.233 nan 8.150 nan 0.000 0.444 293 K N 0.256 120.661 120.400 0.008 0.000 2.057 293 K HA 0.055 4.374 4.320 -0.003 0.000 0.206 293 K C 1.875 178.479 176.600 0.006 0.000 1.050 293 K CA 1.656 57.947 56.287 0.006 0.000 0.935 293 K CB -0.559 31.944 32.500 0.006 0.000 0.715 293 K HN 0.306 nan 8.250 nan 0.000 0.439 294 A N -0.619 122.207 122.820 0.010 0.000 2.119 294 A HA 0.200 4.519 4.320 -0.003 0.000 0.217 294 A C 1.460 179.049 177.584 0.007 0.000 1.153 294 A CA 1.092 53.135 52.037 0.010 0.000 0.692 294 A CB -0.698 18.313 19.000 0.019 0.000 0.799 294 A HN 0.591 nan 8.150 nan 0.000 0.458 295 G N -1.388 107.416 108.800 0.007 0.000 2.137 295 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.237 295 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.237 295 G C 0.237 175.141 174.900 0.006 0.000 1.002 295 G CA 0.378 45.481 45.100 0.005 0.000 0.702 295 G HN 0.606 nan 8.290 nan 0.000 0.515 296 T N 0.941 115.502 114.554 0.011 0.000 2.780 296 T HA 0.479 4.827 4.350 -0.003 0.000 0.294 296 T C 0.830 175.537 174.700 0.012 0.000 0.949 296 T CA -0.303 61.805 62.100 0.013 0.000 1.074 296 T CB 2.050 70.934 68.868 0.026 0.000 0.910 296 T HN 0.385 nan 8.240 nan 0.000 0.501 297 V N 3.160 123.079 119.914 0.008 0.000 2.637 297 V HA 0.393 4.511 4.120 -0.003 0.000 0.296 297 V C 0.719 176.819 176.094 0.009 0.000 1.046 297 V CA -0.718 61.586 62.300 0.007 0.000 1.066 297 V CB 0.745 32.571 31.823 0.005 0.000 0.968 297 V HN 1.038 nan 8.190 nan 0.000 0.483 298 A N 5.569 128.390 122.820 0.003 0.000 2.279 298 A HA 0.598 4.916 4.320 -0.003 0.000 0.306 298 A C -0.388 177.188 177.584 -0.013 0.000 1.300 298 A CA -0.363 51.673 52.037 -0.002 0.000 0.925 298 A CB 0.304 19.296 19.000 -0.013 0.000 1.152 298 A HN 0.660 nan 8.150 nan 0.000 0.544 299 V N 5.268 125.171 119.914 -0.017 0.000 2.348 299 V HA 0.241 4.359 4.120 -0.003 0.000 0.270 299 V C 0.110 176.159 176.094 -0.074 0.000 1.037 299 V CA -0.113 62.165 62.300 -0.037 0.000 0.872 299 V CB 0.624 32.428 31.823 -0.031 0.000 1.002 299 V HN 0.742 nan 8.190 nan 0.000 0.464 300 L N 6.153 127.353 121.223 -0.038 0.000 2.325 300 L HA 0.570 4.908 4.340 -0.003 0.000 0.279 300 L C -0.407 176.494 176.870 0.052 0.000 1.054 300 L CA -0.501 54.342 54.840 0.005 0.000 0.804 300 L CB 1.365 43.453 42.059 0.049 0.000 1.200 300 L HN 0.471 nan 8.230 nan 0.000 0.436 301 L N 4.953 126.238 121.223 0.103 0.000 2.433 301 L HA 0.282 4.621 4.340 -0.003 0.000 0.256 301 L C -1.514 175.513 176.870 0.261 0.000 1.063 301 L CA -1.238 53.639 54.840 0.063 0.000 0.922 301 L CB 1.340 43.282 42.059 -0.195 0.000 1.238 301 L HN 0.407 nan 8.230 nan 0.000 0.466 302 P HA -0.154 nan 4.420 nan 0.000 0.219 302 P C 1.457 178.834 177.300 0.128 0.000 1.146 302 P CA 1.290 64.339 63.100 -0.085 0.000 0.808 302 P CB 0.448 31.846 31.700 -0.503 0.000 0.779 303 G N 0.771 109.640 108.800 0.115 0.000 2.421 303 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.216 303 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.216 303 G C 1.845 176.913 174.900 0.279 0.000 1.171 303 G CA 1.113 46.315 45.100 0.171 0.000 0.775 303 G HN 0.379 nan 8.290 nan 0.000 0.543 304 A N 0.218 123.204 122.820 0.277 0.000 1.898 304 A HA 0.139 4.457 4.320 -0.003 0.000 0.216 304 A C 2.155 179.915 177.584 0.293 0.000 1.181 304 A CA 1.451 53.655 52.037 0.277 0.000 0.620 304 A CB -0.524 18.685 19.000 0.347 0.000 0.819 304 A HN 0.390 nan 8.150 nan 0.000 0.442 305 F N -0.522 119.573 119.950 0.242 0.000 2.069 305 F HA -0.244 4.282 4.527 -0.003 0.000 0.298 305 F C 2.175 178.090 175.800 0.192 0.000 1.113 305 F CA 2.209 60.355 58.000 0.244 0.000 1.214 305 F CB -0.609 38.618 39.000 0.379 0.000 0.978 305 F HN 0.401 nan 8.300 nan 0.000 0.474 306 Y N 0.880 121.305 120.300 0.208 0.000 2.114 306 Y HA -0.167 4.381 4.550 -0.003 0.000 0.284 306 Y C 2.343 178.249 175.900 0.009 0.000 1.143 306 Y CA 1.926 60.072 58.100 0.076 0.000 1.135 306 Y CB -1.116 37.402 38.460 0.097 0.000 0.980 306 Y HN 0.077 nan 8.280 nan 0.000 0.499 307 A N 0.435 123.255 122.820 -0.000 0.000 1.972 307 A HA -0.108 4.211 4.320 -0.003 0.000 0.219 307 A C 2.111 179.627 177.584 -0.114 0.000 1.169 307 A CA 1.735 53.704 52.037 -0.112 0.000 0.635 307 A CB -1.083 17.979 19.000 0.104 0.000 0.810 307 A HN 0.574 nan 8.150 nan 0.000 0.446 308 L N -1.495 119.683 121.223 -0.075 0.000 2.591 308 L HA 0.063 4.402 4.340 -0.003 0.000 0.228 308 L C 0.414 177.189 176.870 -0.159 0.000 1.133 308 L CA -0.219 54.571 54.840 -0.084 0.000 0.880 308 L CB -0.094 41.947 42.059 -0.030 0.000 1.033 308 L HN 0.296 nan 8.230 nan 0.000 0.450 309 R N 0.402 120.755 120.500 -0.246 0.000 3.641 309 R HA -0.184 4.155 4.340 -0.003 0.000 0.286 309 R C 0.317 176.432 176.300 -0.309 0.000 1.153 309 R CA 0.459 56.398 56.100 -0.268 0.000 0.775 309 R CB -2.197 27.995 30.300 -0.181 0.000 1.215 309 R HN 0.381 nan 8.270 nan 0.000 0.474 310 E N 0.973 120.883 120.200 -0.483 0.000 2.398 310 E HA 0.105 4.453 4.350 -0.003 0.000 0.263 310 E C 0.766 177.062 176.600 -0.507 0.000 1.046 310 E CA 0.348 56.473 56.400 -0.459 0.000 0.908 310 E CB 0.767 30.192 29.700 -0.458 0.000 0.963 310 E HN -0.027 nan 8.360 nan 0.000 0.431 311 K N 1.528 121.844 120.400 -0.139 0.000 2.399 311 K HA 0.112 4.431 4.320 -0.003 0.000 0.196 311 K C -0.341 176.345 176.600 0.144 0.000 1.117 311 K CA 0.142 56.436 56.287 0.012 0.000 0.965 311 K CB 0.363 32.875 32.500 0.019 0.000 0.983 311 K HN 0.393 nan 8.250 nan 0.000 0.531 312 Q N 1.629 121.486 119.800 0.095 0.000 2.323 312 Q HA 0.231 4.570 4.340 -0.003 0.000 0.257 312 Q C -0.903 175.148 176.000 0.085 0.000 1.022 312 Q CA 0.218 55.999 55.803 -0.036 0.000 0.919 312 Q CB 0.162 28.616 28.738 -0.473 0.000 1.220 312 Q HN 0.104 nan 8.270 nan 0.000 0.427 313 L N 7.217 128.462 121.223 0.036 0.000 2.395 313 L HA 0.456 4.794 4.340 -0.003 0.000 0.269 313 L C -1.760 174.927 176.870 -0.305 0.000 1.133 313 L CA -1.997 52.754 54.840 -0.147 0.000 0.812 313 L CB 0.702 42.688 42.059 -0.121 0.000 1.125 313 L HN 0.650 nan 8.230 nan 0.000 0.452 314 P HA 0.085 nan 4.420 nan 0.000 0.272 314 P C -2.489 174.621 177.300 -0.317 0.000 1.223 314 P CA -1.449 61.394 63.100 -0.429 0.000 0.784 314 P CB -0.060 31.269 31.700 -0.618 0.000 0.923 315 P HA 0.032 nan 4.420 nan 0.000 0.230 315 P C 1.170 178.397 177.300 -0.122 0.000 1.791 315 P CA -0.072 62.949 63.100 -0.132 0.000 1.020 315 P CB -0.297 31.354 31.700 -0.082 0.000 1.977 316 V N 1.432 121.257 119.914 -0.149 0.000 2.252 316 V HA -0.282 3.836 4.120 -0.003 0.000 0.249 316 V C 2.794 178.849 176.094 -0.064 0.000 1.056 316 V CA 2.166 64.400 62.300 -0.109 0.000 1.022 316 V CB -1.113 30.652 31.823 -0.097 0.000 0.641 316 V HN 0.316 nan 8.190 nan 0.000 0.445 317 Q N 0.196 119.964 119.800 -0.053 0.000 2.124 317 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 317 Q C 2.123 178.105 176.000 -0.030 0.000 0.977 317 Q CA 2.054 57.837 55.803 -0.034 0.000 0.850 317 Q CB -0.655 28.067 28.738 -0.027 0.000 0.901 317 Q HN 0.630 nan 8.270 nan 0.000 0.429 318 A N -0.254 122.545 122.820 -0.035 0.000 1.930 318 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 318 A C 2.063 179.632 177.584 -0.024 0.000 1.175 318 A CA 1.197 53.219 52.037 -0.026 0.000 0.627 318 A CB -0.617 18.367 19.000 -0.026 0.000 0.815 318 A HN 0.436 nan 8.150 nan 0.000 0.443 319 L N -1.269 119.933 121.223 -0.034 0.000 2.056 319 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 319 L C 2.856 179.713 176.870 -0.022 0.000 1.078 319 L CA 1.269 56.091 54.840 -0.029 0.000 0.749 319 L CB -0.399 41.634 42.059 -0.042 0.000 0.901 319 L HN 0.335 nan 8.230 nan 0.000 0.433 320 R N -0.048 120.438 120.500 -0.024 0.000 2.073 320 R HA -0.154 4.185 4.340 -0.003 0.000 0.234 320 R C 1.927 178.219 176.300 -0.013 0.000 1.134 320 R CA 1.625 57.714 56.100 -0.018 0.000 0.952 320 R CB -0.337 29.951 30.300 -0.019 0.000 0.850 320 R HN 0.350 nan 8.270 nan 0.000 0.433 321 D N 0.406 120.798 120.400 -0.013 0.000 2.144 321 D HA -0.112 4.527 4.640 -0.003 0.000 0.200 321 D C 1.659 177.955 176.300 -0.007 0.000 0.978 321 D CA 1.400 55.394 54.000 -0.009 0.000 0.833 321 D CB -0.165 40.630 40.800 -0.009 0.000 0.961 321 D HN 0.268 nan 8.370 nan 0.000 0.470 322 A N -0.025 122.791 122.820 -0.007 0.000 2.066 322 A HA 0.296 4.614 4.320 -0.003 0.000 0.218 322 A C 1.830 179.412 177.584 -0.004 0.000 1.157 322 A CA 1.441 53.476 52.037 -0.004 0.000 0.670 322 A CB -0.283 18.715 19.000 -0.003 0.000 0.804 322 A HN 0.296 nan 8.150 nan 0.000 0.453 323 G N -2.078 106.718 108.800 -0.006 0.000 2.132 323 G HA2 0.151 4.109 3.960 -0.003 0.000 0.228 323 G HA3 0.151 4.109 3.960 -0.003 0.000 0.228 323 G C 0.301 175.199 174.900 -0.004 0.000 1.000 323 G CA 0.318 45.415 45.100 -0.005 0.000 0.693 323 G HN 1.501 nan 8.290 nan 0.000 0.515 324 A N -0.350 122.466 122.820 -0.006 0.000 2.322 324 A HA 0.684 5.003 4.320 -0.003 0.000 0.269 324 A C 0.408 177.988 177.584 -0.007 0.000 1.094 324 A CA -0.070 51.964 52.037 -0.005 0.000 0.807 324 A CB 0.473 19.469 19.000 -0.005 0.000 1.047 324 A HN 0.491 nan 8.150 nan 0.000 0.487 325 E N 0.750 120.947 120.200 -0.004 0.000 2.227 325 E HA 0.435 4.783 4.350 -0.003 0.000 0.282 325 E C -1.022 175.575 176.600 -0.006 0.000 1.015 325 E CA -0.027 56.370 56.400 -0.004 0.000 0.823 325 E CB 1.361 31.061 29.700 -0.001 0.000 1.081 325 E HN 0.533 nan 8.360 nan 0.000 0.396 326 I N 2.426 122.991 120.570 -0.007 0.000 2.377 326 I HA 0.457 4.626 4.170 -0.003 0.000 0.293 326 I C -0.076 176.041 176.117 -0.001 0.000 0.987 326 I CA -0.527 60.768 61.300 -0.008 0.000 1.185 326 I CB 1.544 39.537 38.000 -0.012 0.000 1.341 326 I HN 0.512 nan 8.210 nan 0.000 0.455 327 A N 7.221 130.041 122.820 -0.000 0.000 2.384 327 A HA 0.934 5.252 4.320 -0.003 0.000 0.312 327 A C -1.050 176.539 177.584 0.007 0.000 1.113 327 A CA -0.583 51.457 52.037 0.005 0.000 0.779 327 A CB 1.446 20.450 19.000 0.006 0.000 1.307 327 A HN 0.662 nan 8.150 nan 0.000 0.436 328 L N 0.361 121.590 121.223 0.010 0.000 2.381 328 L HA 0.804 5.143 4.340 -0.003 0.000 0.268 328 L C 0.064 176.936 176.870 0.003 0.000 0.997 328 L CA -0.483 54.363 54.840 0.010 0.000 0.818 328 L CB 2.159 44.224 42.059 0.010 0.000 1.310 328 L HN 0.942 nan 8.230 nan 0.000 0.416 329 A N 0.178 122.991 122.820 -0.012 0.000 2.566 329 A HA 0.594 4.912 4.320 -0.003 0.000 0.292 329 A C 0.418 178.000 177.584 -0.003 0.000 1.112 329 A CA 0.113 52.151 52.037 0.001 0.000 0.707 329 A CB 1.556 20.566 19.000 0.017 0.000 1.302 329 A HN 0.786 nan 8.150 nan 0.000 0.409 330 T N -2.239 112.335 114.554 0.035 0.000 2.985 330 T HA 0.053 4.402 4.350 -0.003 0.000 0.266 330 T C 0.638 175.387 174.700 0.081 0.000 1.076 330 T CA 1.525 63.656 62.100 0.052 0.000 1.135 330 T CB -0.336 68.575 68.868 0.072 0.000 0.890 330 T HN 1.269 nan 8.240 nan 0.000 0.480 331 D N -0.168 120.297 120.400 0.109 0.000 2.837 331 D HA -0.191 4.448 4.640 -0.003 0.000 0.230 331 D C 0.006 176.488 176.300 0.302 0.000 1.152 331 D CA 0.523 54.651 54.000 0.213 0.000 0.736 331 D CB -2.239 38.581 40.800 0.034 0.000 1.084 331 D HN 0.724 nan 8.370 nan 0.000 0.429 332 C N 2.040 121.499 119.300 0.266 0.000 2.409 332 C HA 0.326 4.784 4.460 -0.003 0.000 0.399 332 C C 0.478 175.672 174.990 0.340 0.000 1.505 332 C CA 0.666 59.840 59.018 0.260 0.000 1.435 332 C CB -2.110 25.772 27.740 0.237 0.000 2.462 332 C HN 0.590 nan 8.230 nan 0.000 0.619 333 N N 4.296 123.106 118.700 0.183 0.000 2.598 333 N HA 0.492 5.230 4.740 -0.003 0.000 0.263 333 N C -2.275 173.081 175.510 -0.256 0.000 1.254 333 N CA -1.335 51.702 53.050 -0.022 0.000 0.863 333 N CB 1.283 39.725 38.487 -0.075 0.000 1.586 333 N HN 0.203 nan 8.380 nan 0.000 0.491 334 P HA 0.022 nan 4.420 nan 0.000 0.223 334 P C 0.804 177.935 177.300 -0.281 0.000 1.151 334 P CA 1.279 64.049 63.100 -0.550 0.000 0.787 334 P CB 0.071 31.216 31.700 -0.924 0.000 0.788 335 G N -0.243 108.417 108.800 -0.234 0.000 2.545 335 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.212 335 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.212 335 G C 1.319 176.197 174.900 -0.037 0.000 1.144 335 G CA 1.190 46.221 45.100 -0.115 0.000 0.813 335 G HN 0.432 nan 8.290 nan 0.000 0.531 336 T N -4.437 110.106 114.554 -0.018 0.000 2.986 336 T HA 0.395 4.744 4.350 -0.003 0.000 0.264 336 T C 0.591 175.340 174.700 0.081 0.000 0.964 336 T CA 0.678 62.800 62.100 0.036 0.000 0.895 336 T CB 0.702 69.597 68.868 0.044 0.000 1.163 336 T HN 0.133 nan 8.240 nan 0.000 0.517 337 S N 2.958 118.700 115.700 0.070 0.000 2.777 337 S HA 0.359 4.827 4.470 -0.003 0.000 0.140 337 S C -3.047 171.604 174.600 0.086 0.000 1.233 337 S CA -0.755 57.511 58.200 0.111 0.000 1.157 337 S CB 1.111 64.399 63.200 0.146 0.000 1.600 337 S HN 0.131 nan 8.310 nan 0.000 0.432 338 P HA 0.217 nan 4.420 nan 0.000 0.225 338 P C -0.410 176.928 177.300 0.063 0.000 1.768 338 P CA -0.256 62.870 63.100 0.044 0.000 0.943 338 P CB -0.255 31.432 31.700 -0.021 0.000 1.936 339 L N 2.060 123.334 121.223 0.085 0.000 2.296 339 L HA 0.448 4.787 4.340 -0.003 0.000 0.286 339 L C 0.710 177.622 176.870 0.071 0.000 1.023 339 L CA 0.187 55.066 54.840 0.065 0.000 0.812 339 L CB 1.447 43.542 42.059 0.059 0.000 1.223 339 L HN -0.035 nan 8.230 nan 0.000 0.421 340 T N -0.511 114.072 114.554 0.048 0.000 3.252 340 T HA 0.293 4.642 4.350 -0.003 0.000 0.286 340 T C 0.293 175.009 174.700 0.026 0.000 1.013 340 T CA -0.109 62.019 62.100 0.046 0.000 0.914 340 T CB -0.259 68.634 68.868 0.041 0.000 1.131 340 T HN 0.487 nan 8.240 nan 0.000 0.529 341 S N 1.001 116.711 115.700 0.017 0.000 2.659 341 S HA 0.518 4.986 4.470 -0.003 0.000 0.312 341 S C 0.431 175.034 174.600 0.006 0.000 1.114 341 S CA -0.783 57.422 58.200 0.008 0.000 1.063 341 S CB 1.165 64.361 63.200 -0.008 0.000 0.996 341 S HN 0.238 nan 8.310 nan 0.000 0.478 342 L N 5.980 127.216 121.223 0.021 0.000 2.240 342 L HA 0.311 4.649 4.340 -0.003 0.000 0.211 342 L C 1.770 178.638 176.870 -0.002 0.000 1.106 342 L CA 1.382 56.232 54.840 0.017 0.000 0.793 342 L CB -0.462 41.621 42.059 0.040 0.000 0.927 342 L HN 0.803 nan 8.230 nan 0.000 0.446 343 L N -1.539 119.688 121.223 0.006 0.000 2.017 343 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 343 L C 2.392 179.232 176.870 -0.051 0.000 1.073 343 L CA 0.970 55.796 54.840 -0.024 0.000 0.745 343 L CB -0.657 41.405 42.059 0.006 0.000 0.894 343 L HN 0.304 nan 8.230 nan 0.000 0.432 344 L N -0.486 120.707 121.223 -0.049 0.000 2.083 344 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 344 L C 2.417 179.224 176.870 -0.106 0.000 1.083 344 L CA 1.937 56.727 54.840 -0.083 0.000 0.752 344 L CB -0.745 41.263 42.059 -0.086 0.000 0.899 344 L HN 0.130 nan 8.230 nan 0.000 0.433 345 T N -0.335 114.171 114.554 -0.080 0.000 2.720 345 T HA -0.244 4.104 4.350 -0.003 0.000 0.268 345 T C 1.912 176.551 174.700 -0.102 0.000 1.037 345 T CA 2.193 64.241 62.100 -0.087 0.000 1.144 345 T CB -0.239 68.603 68.868 -0.044 0.000 0.864 345 T HN 0.339 nan 8.240 nan 0.000 0.444 346 M N 1.192 120.742 119.600 -0.083 0.000 2.175 346 M HA -0.080 4.398 4.480 -0.003 0.000 0.264 346 M C 2.480 178.718 176.300 -0.104 0.000 1.063 346 M CA 1.129 56.377 55.300 -0.086 0.000 1.119 346 M CB -0.502 32.047 32.600 -0.086 0.000 1.377 346 M HN 0.283 nan 8.290 nan 0.000 0.415 347 N N 0.857 119.492 118.700 -0.110 0.000 2.166 347 N HA -0.144 4.594 4.740 -0.003 0.000 0.186 347 N C 1.572 176.994 175.510 -0.146 0.000 1.019 347 N CA 1.329 54.310 53.050 -0.115 0.000 0.856 347 N CB 0.008 38.425 38.487 -0.118 0.000 0.993 347 N HN 0.392 nan 8.380 nan 0.000 0.426 348 M N -0.116 119.371 119.600 -0.188 0.000 2.254 348 M HA 0.004 4.483 4.480 -0.003 0.000 0.265 348 M C 2.332 178.417 176.300 -0.359 0.000 1.066 348 M CA 1.283 56.425 55.300 -0.264 0.000 1.123 348 M CB -0.350 32.074 32.600 -0.293 0.000 1.388 348 M HN 0.163 nan 8.290 nan 0.000 0.425 349 G N 0.259 108.890 108.800 -0.281 0.000 2.418 349 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.217 349 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.217 349 G C 1.626 176.453 174.900 -0.121 0.000 1.158 349 G CA 1.036 46.000 45.100 -0.228 0.000 0.771 349 G HN 0.517 nan 8.290 nan 0.000 0.545 350 A N 0.275 123.036 122.820 -0.099 0.000 1.854 350 A HA 0.054 4.373 4.320 -0.003 0.000 0.214 350 A C 2.552 180.103 177.584 -0.056 0.000 1.192 350 A CA 2.366 54.370 52.037 -0.054 0.000 0.611 350 A CB -0.942 18.029 19.000 -0.048 0.000 0.832 350 A HN 0.273 nan 8.150 nan 0.000 0.442 351 T N 0.569 115.071 114.554 -0.086 0.000 2.708 351 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 351 T C 1.810 176.474 174.700 -0.060 0.000 1.037 351 T CA 1.641 63.702 62.100 -0.065 0.000 1.146 351 T CB -0.329 68.493 68.868 -0.076 0.000 0.865 351 T HN 0.332 nan 8.240 nan 0.000 0.435 352 L N -0.977 120.155 121.223 -0.152 0.000 2.168 352 L HA 0.203 4.542 4.340 -0.003 0.000 0.203 352 L C 1.787 178.648 176.870 -0.014 0.000 1.078 352 L CA 0.736 55.493 54.840 -0.139 0.000 0.780 352 L CB -0.193 41.673 42.059 -0.321 0.000 0.939 352 L HN 0.178 nan 8.230 nan 0.000 0.451 353 F N -0.060 119.795 119.950 -0.158 0.000 2.727 353 F HA 0.214 4.739 4.527 -0.003 0.000 0.302 353 F C 0.693 176.428 175.800 -0.108 0.000 1.097 353 F CA -0.660 57.232 58.000 -0.180 0.000 1.330 353 F CB -0.199 38.681 39.000 -0.199 0.000 1.084 353 F HN -0.020 nan 8.300 nan 0.000 0.578 354 R N -0.688 119.862 120.500 0.083 0.000 3.770 354 R HA -0.233 4.105 4.340 -0.003 0.000 0.305 354 R C -0.135 176.182 176.300 0.029 0.000 1.184 354 R CA 0.316 56.438 56.100 0.037 0.000 0.823 354 R CB -2.974 27.344 30.300 0.030 0.000 1.285 354 R HN 0.345 nan 8.270 nan 0.000 0.499 355 M N 0.611 120.235 119.600 0.039 0.000 2.240 355 M HA 0.085 4.564 4.480 -0.003 0.000 0.333 355 M C 1.468 177.765 176.300 -0.004 0.000 1.110 355 M CA 0.525 55.838 55.300 0.021 0.000 1.173 355 M CB 0.725 33.346 32.600 0.035 0.000 1.458 355 M HN 0.237 nan 8.290 nan 0.000 0.458 356 T N -1.038 113.508 114.554 -0.013 0.000 2.828 356 T HA 0.211 4.560 4.350 -0.003 0.000 0.290 356 T C 1.110 175.787 174.700 -0.039 0.000 1.019 356 T CA -1.083 61.002 62.100 -0.025 0.000 1.031 356 T CB 0.807 69.659 68.868 -0.026 0.000 1.001 356 T HN 0.423 nan 8.240 nan 0.000 0.531 357 V N 1.066 120.948 119.914 -0.052 0.000 2.332 357 V HA -0.157 3.962 4.120 -0.003 0.000 0.248 357 V C 2.841 178.887 176.094 -0.080 0.000 1.055 357 V CA 2.433 64.688 62.300 -0.075 0.000 1.038 357 V CB -1.048 30.718 31.823 -0.096 0.000 0.651 357 V HN 1.089 nan 8.190 nan 0.000 0.450 358 E N 0.146 120.305 120.200 -0.067 0.000 2.077 358 E HA -0.272 4.076 4.350 -0.003 0.000 0.193 358 E C 2.134 178.707 176.600 -0.045 0.000 0.989 358 E CA 1.745 58.110 56.400 -0.059 0.000 0.800 358 E CB -0.119 29.554 29.700 -0.045 0.000 0.746 358 E HN 0.733 nan 8.360 nan 0.000 0.452 359 E N -0.174 120.005 120.200 -0.035 0.000 2.077 359 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 359 E C 2.329 178.914 176.600 -0.025 0.000 0.989 359 E CA 1.291 57.677 56.400 -0.024 0.000 0.800 359 E CB -0.136 29.555 29.700 -0.015 0.000 0.746 359 E HN 0.394 nan 8.360 nan 0.000 0.452 360 C N 0.732 120.010 119.300 -0.036 0.000 2.429 360 C HA -0.086 4.373 4.460 -0.003 0.000 0.277 360 C C 2.605 177.565 174.990 -0.050 0.000 1.262 360 C CA 0.423 59.416 59.018 -0.042 0.000 1.733 360 C CB -0.875 26.830 27.740 -0.058 0.000 2.010 360 C HN 0.375 nan 8.230 nan 0.000 0.483 361 L N 0.296 121.479 121.223 -0.067 0.000 2.056 361 L HA -0.118 4.221 4.340 -0.003 0.000 0.207 361 L C 2.650 179.502 176.870 -0.031 0.000 1.078 361 L CA 1.617 56.416 54.840 -0.070 0.000 0.749 361 L CB -1.107 40.892 42.059 -0.101 0.000 0.901 361 L HN 0.319 nan 8.230 nan 0.000 0.433 362 T N -0.082 114.457 114.554 -0.025 0.000 2.867 362 T HA -0.086 4.262 4.350 -0.003 0.000 0.268 362 T C 1.989 176.688 174.700 -0.001 0.000 1.057 362 T CA 1.084 63.179 62.100 -0.008 0.000 1.136 362 T CB -0.162 68.700 68.868 -0.009 0.000 0.874 362 T HN 0.416 nan 8.240 nan 0.000 0.466 363 A N 1.767 124.584 122.820 -0.005 0.000 2.015 363 A HA -0.055 4.263 4.320 -0.003 0.000 0.219 363 A C 2.350 179.939 177.584 0.008 0.000 1.163 363 A CA 1.729 53.767 52.037 0.001 0.000 0.646 363 A CB -0.709 18.291 19.000 0.000 0.000 0.806 363 A HN 0.588 nan 8.150 nan 0.000 0.448 364 T N -4.193 110.367 114.554 0.009 0.000 3.134 364 T HA 0.254 4.602 4.350 -0.003 0.000 0.260 364 T C 0.910 175.635 174.700 0.042 0.000 1.027 364 T CA 0.872 62.986 62.100 0.024 0.000 0.913 364 T CB 0.002 68.883 68.868 0.021 0.000 1.046 364 T HN 0.523 nan 8.240 nan 0.000 0.553 365 T N -0.656 113.920 114.554 0.037 0.000 3.212 365 T HA 0.320 4.669 4.350 -0.003 0.000 0.157 365 T C 1.662 176.385 174.700 0.039 0.000 0.908 365 T CA -0.197 61.934 62.100 0.051 0.000 0.954 365 T CB 0.262 69.166 68.868 0.061 0.000 1.709 365 T HN 0.096 nan 8.240 nan 0.000 0.335 366 R N 1.243 121.761 120.500 0.031 0.000 2.080 366 R HA -0.047 4.292 4.340 -0.003 0.000 0.236 366 R C 2.108 178.418 176.300 0.018 0.000 1.137 366 R CA 2.091 58.205 56.100 0.023 0.000 0.943 366 R CB -0.454 29.856 30.300 0.017 0.000 0.846 366 R HN 0.387 nan 8.270 nan 0.000 0.431 367 N N 0.184 118.892 118.700 0.014 0.000 2.331 367 N HA -0.086 4.653 4.740 -0.003 0.000 0.180 367 N C 1.374 176.892 175.510 0.013 0.000 1.019 367 N CA 1.226 54.282 53.050 0.011 0.000 0.881 367 N CB -0.177 38.314 38.487 0.006 0.000 0.972 367 N HN 0.329 nan 8.380 nan 0.000 0.435 368 A N 0.716 123.547 122.820 0.019 0.000 1.929 368 A HA 0.142 4.460 4.320 -0.003 0.000 0.216 368 A C 2.303 179.901 177.584 0.022 0.000 1.176 368 A CA 1.533 53.583 52.037 0.022 0.000 0.628 368 A CB -0.591 18.427 19.000 0.029 0.000 0.816 368 A HN 0.274 nan 8.150 nan 0.000 0.444 369 A N -0.407 122.428 122.820 0.025 0.000 1.930 369 A HA -0.107 4.212 4.320 -0.003 0.000 0.217 369 A C 2.153 179.747 177.584 0.016 0.000 1.175 369 A CA 1.702 53.754 52.037 0.025 0.000 0.627 369 A CB -0.375 18.642 19.000 0.029 0.000 0.815 369 A HN 0.399 nan 8.150 nan 0.000 0.443 370 K N -0.191 120.217 120.400 0.013 0.000 2.057 370 K HA -0.082 4.236 4.320 -0.003 0.000 0.207 370 K C 2.110 178.712 176.600 0.003 0.000 1.049 370 K CA 1.181 57.472 56.287 0.007 0.000 0.931 370 K CB -0.316 32.188 32.500 0.006 0.000 0.714 370 K HN 0.392 nan 8.250 nan 0.000 0.440 371 A N 0.790 123.612 122.820 0.005 0.000 2.125 371 A HA -0.080 4.238 4.320 -0.003 0.000 0.219 371 A C 1.789 179.370 177.584 -0.006 0.000 1.156 371 A CA 1.040 53.077 52.037 0.001 0.000 0.671 371 A CB -0.207 18.797 19.000 0.007 0.000 0.794 371 A HN 0.288 nan 8.150 nan 0.000 0.459 372 L N -1.671 119.551 121.223 -0.001 0.000 2.693 372 L HA 0.258 4.597 4.340 -0.003 0.000 0.235 372 L C 1.457 178.325 176.870 -0.005 0.000 1.127 372 L CA 0.371 55.208 54.840 -0.005 0.000 0.914 372 L CB 0.008 42.069 42.059 0.004 0.000 1.193 372 L HN 0.508 nan 8.230 nan 0.000 0.502 373 G N 1.121 109.919 108.800 -0.004 0.000 2.198 373 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.260 373 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.260 373 G C 0.462 175.364 174.900 0.003 0.000 1.025 373 G CA 0.348 45.446 45.100 -0.004 0.000 0.769 373 G HN 0.380 nan 8.290 nan 0.000 0.507 374 L N -0.839 120.389 121.223 0.008 0.000 2.959 374 L HA 0.338 4.676 4.340 -0.003 0.000 0.259 374 L C 2.238 179.117 176.870 0.015 0.000 1.185 374 L CA -0.384 54.464 54.840 0.013 0.000 0.998 374 L CB 0.255 42.326 42.059 0.021 0.000 1.337 374 L HN 0.224 nan 8.230 nan 0.000 0.555 375 L N 1.208 122.438 121.223 0.012 0.000 2.127 375 L HA -0.152 4.187 4.340 -0.003 0.000 0.211 375 L C 2.507 179.384 176.870 0.011 0.000 1.089 375 L CA 2.129 56.976 54.840 0.012 0.000 0.757 375 L CB -0.336 41.728 42.059 0.009 0.000 0.899 375 L HN 0.277 nan 8.230 nan 0.000 0.434 376 A N -1.432 121.393 122.820 0.008 0.000 2.066 376 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 376 A C 2.193 179.781 177.584 0.006 0.000 1.157 376 A CA 1.372 53.413 52.037 0.006 0.000 0.670 376 A CB -0.352 18.651 19.000 0.005 0.000 0.804 376 A HN 0.531 nan 8.150 nan 0.000 0.453 377 E N -1.510 118.694 120.200 0.008 0.000 2.201 377 E HA 0.112 4.461 4.350 -0.003 0.000 0.193 377 E C 0.768 177.374 176.600 0.009 0.000 0.957 377 E CA 1.263 57.666 56.400 0.005 0.000 0.858 377 E CB 0.297 30.001 29.700 0.006 0.000 0.816 377 E HN 0.348 nan 8.360 nan 0.000 0.475 378 T N -3.425 111.141 114.554 0.020 0.000 2.665 378 T HA 0.504 4.852 4.350 -0.003 0.000 0.303 378 T C 0.061 174.783 174.700 0.037 0.000 1.334 378 T CA 0.034 62.152 62.100 0.031 0.000 1.011 378 T CB 0.919 69.813 68.868 0.044 0.000 1.573 378 T HN 0.370 nan 8.240 nan 0.000 0.492 379 G N 0.430 109.260 108.800 0.051 0.000 2.238 379 G HA2 -0.044 3.915 3.960 -0.003 0.000 0.217 379 G HA3 -0.044 3.915 3.960 -0.003 0.000 0.217 379 G C 0.263 175.193 174.900 0.049 0.000 0.996 379 G CA 0.882 46.013 45.100 0.051 0.000 0.632 379 G HN 1.836 nan 8.290 nan 0.000 0.503 380 T N -1.621 112.957 114.554 0.041 0.000 2.868 380 T HA 0.668 5.017 4.350 -0.003 0.000 0.306 380 T C -0.373 174.340 174.700 0.022 0.000 1.224 380 T CA -0.801 61.318 62.100 0.031 0.000 1.012 380 T CB 1.843 70.720 68.868 0.015 0.000 1.221 380 T HN 0.644 nan 8.240 nan 0.000 0.499 381 L N 1.908 123.133 121.223 0.003 0.000 2.389 381 L HA 0.489 4.827 4.340 -0.003 0.000 0.265 381 L C 0.181 177.012 176.870 -0.066 0.000 1.167 381 L CA -0.206 54.612 54.840 -0.037 0.000 1.045 381 L CB -0.336 41.679 42.059 -0.075 0.000 1.351 381 L HN 0.676 nan 8.230 nan 0.000 0.419 382 E N 1.480 121.652 120.200 -0.046 0.000 2.293 382 E HA 0.574 4.922 4.350 -0.003 0.000 0.270 382 E C -0.573 176.005 176.600 -0.037 0.000 0.879 382 E CA -0.951 55.416 56.400 -0.055 0.000 0.756 382 E CB 2.527 32.209 29.700 -0.031 0.000 1.208 382 E HN 0.502 nan 8.360 nan 0.000 0.428 383 A N 1.167 123.962 122.820 -0.040 0.000 2.565 383 A HA 0.398 4.716 4.320 -0.003 0.000 0.237 383 A C 1.231 178.822 177.584 0.012 0.000 1.053 383 A CA 1.217 53.255 52.037 0.002 0.000 0.755 383 A CB -0.495 18.523 19.000 0.029 0.000 0.980 383 A HN 0.915 nan 8.150 nan 0.000 0.506 384 G N 1.712 110.526 108.800 0.022 0.000 2.254 384 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.225 384 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.225 384 G C 0.410 175.316 174.900 0.010 0.000 1.003 384 G CA 0.533 45.644 45.100 0.017 0.000 0.622 384 G HN 0.846 nan 8.290 nan 0.000 0.507 385 K N 0.807 121.211 120.400 0.008 0.000 2.098 385 K HA 0.592 4.910 4.320 -0.003 0.000 0.244 385 K C 0.604 177.204 176.600 0.000 0.000 1.014 385 K CA 0.045 56.334 56.287 0.004 0.000 0.917 385 K CB 1.162 33.667 32.500 0.008 0.000 1.072 385 K HN 0.149 nan 8.250 nan 0.000 0.477 386 S N 0.316 116.006 115.700 -0.016 0.000 2.560 386 S HA 0.084 4.553 4.470 -0.003 0.000 0.284 386 S C -0.108 174.480 174.600 -0.021 0.000 1.327 386 S CA -0.595 57.574 58.200 -0.051 0.000 1.055 386 S CB 0.275 63.417 63.200 -0.097 0.000 0.868 386 S HN 0.590 nan 8.310 nan 0.000 0.506 387 A N 4.521 127.322 122.820 -0.033 0.000 3.056 387 A HA 0.309 4.627 4.320 -0.003 0.000 0.274 387 A C -0.677 176.862 177.584 -0.074 0.000 1.661 387 A CA -0.565 51.505 52.037 0.054 0.000 1.363 387 A CB -0.372 18.680 19.000 0.086 0.000 1.139 387 A HN 0.733 nan 8.150 nan 0.000 0.598 388 D N 2.365 122.767 120.400 0.003 0.000 2.441 388 D HA 0.569 5.207 4.640 -0.003 0.000 0.231 388 D C -0.500 175.836 176.300 0.058 0.000 1.073 388 D CA 0.214 54.178 54.000 -0.060 0.000 0.850 388 D CB 0.799 41.632 40.800 0.055 0.000 1.062 388 D HN 0.421 nan 8.370 nan 0.000 0.524 389 F N -0.474 119.413 119.950 -0.105 0.000 2.662 389 F HA 0.856 5.380 4.527 -0.005 0.000 0.312 389 F C -1.290 174.420 175.800 -0.149 0.000 1.113 389 F CA -1.622 56.315 58.000 -0.106 0.000 0.951 389 F CB 1.279 40.186 39.000 -0.154 0.000 1.344 389 F HN 0.202 nan 8.300 nan 0.000 0.462 390 A N 1.930 124.813 122.820 0.105 0.000 2.343 390 A HA 0.800 5.118 4.320 -0.003 0.000 0.316 390 A C -1.136 176.275 177.584 -0.290 0.000 1.104 390 A CA -0.742 51.144 52.037 -0.252 0.000 0.768 390 A CB 0.758 19.483 19.000 -0.459 0.000 1.213 390 A HN 0.752 nan 8.150 nan 0.000 0.456 391 I N 1.764 122.154 120.570 -0.299 0.000 2.331 391 I HA 0.324 4.492 4.170 -0.003 0.000 0.292 391 I C -0.962 175.031 176.117 -0.206 0.000 0.998 391 I CA -0.195 61.067 61.300 -0.063 0.000 1.267 391 I CB 1.028 39.126 38.000 0.162 0.000 1.386 391 I HN 0.706 nan 8.210 nan 0.000 0.476 392 W N 4.270 125.714 121.300 0.239 0.000 2.606 392 W HA 0.290 4.948 4.660 -0.003 0.000 0.332 392 W C 0.013 176.660 176.519 0.214 0.000 1.052 392 W CA -0.614 56.863 57.345 0.220 0.000 1.223 392 W CB 0.922 30.496 29.460 0.191 0.000 1.383 392 W HN 0.355 nan 8.180 nan 0.000 0.524 393 D N 4.278 124.946 120.400 0.446 0.000 2.631 393 D HA 0.246 4.884 4.640 -0.003 0.000 0.227 393 D C -0.527 175.960 176.300 0.312 0.000 1.146 393 D CA 0.004 54.185 54.000 0.302 0.000 1.009 393 D CB -0.502 40.456 40.800 0.264 0.000 1.057 393 D HN 0.345 nan 8.370 nan 0.000 0.509 394 I N -2.119 118.645 120.570 0.323 0.000 3.074 394 I HA 0.510 4.678 4.170 -0.003 0.000 0.310 394 I C 0.306 176.591 176.117 0.280 0.000 1.153 394 I CA -0.849 60.595 61.300 0.241 0.000 0.993 394 I CB 2.287 40.377 38.000 0.149 0.000 1.237 394 I HN -0.268 nan 8.210 nan 0.000 0.443 395 E N 1.545 121.857 120.200 0.186 0.000 2.364 395 E HA 0.170 4.518 4.350 -0.003 0.000 0.196 395 E C 0.109 176.857 176.600 0.247 0.000 0.990 395 E CA 0.414 56.952 56.400 0.230 0.000 0.886 395 E CB 0.718 30.491 29.700 0.120 0.000 0.866 395 E HN 0.566 nan 8.360 nan 0.000 0.493 396 R N 0.611 121.106 120.500 -0.008 0.000 2.564 396 R HA 0.230 4.569 4.340 -0.003 0.000 0.284 396 R C -2.367 173.637 176.300 -0.494 0.000 1.031 396 R CA -1.723 54.234 56.100 -0.240 0.000 0.904 396 R CB 1.825 32.038 30.300 -0.144 0.000 1.199 396 R HN -0.290 nan 8.270 nan 0.000 0.443 397 P HA -0.183 nan 4.420 nan 0.000 0.217 397 P C 0.849 177.897 177.300 -0.421 0.000 1.148 397 P CA 1.905 64.570 63.100 -0.724 0.000 0.834 397 P CB 0.214 31.428 31.700 -0.810 0.000 0.783 398 A N -0.062 122.564 122.820 -0.324 0.000 2.032 398 A HA -0.276 4.042 4.320 -0.003 0.000 0.221 398 A C 2.085 179.586 177.584 -0.138 0.000 1.165 398 A CA 1.732 53.643 52.037 -0.209 0.000 0.645 398 A CB -1.212 17.674 19.000 -0.191 0.000 0.807 398 A HN 0.240 nan 8.150 nan 0.000 0.453 399 E N -0.230 119.883 120.200 -0.145 0.000 2.160 399 E HA -0.175 4.174 4.350 -0.003 0.000 0.195 399 E C 1.683 178.270 176.600 -0.021 0.000 0.991 399 E CA 1.089 57.484 56.400 -0.008 0.000 0.810 399 E CB -0.311 29.378 29.700 -0.019 0.000 0.742 399 E HN 0.692 nan 8.360 nan 0.000 0.466 400 L N 0.163 121.276 121.223 -0.184 0.000 2.275 400 L HA -0.113 4.225 4.340 -0.003 0.000 0.215 400 L C 2.013 178.784 176.870 -0.165 0.000 1.119 400 L CA 0.504 55.185 54.840 -0.264 0.000 0.790 400 L CB -0.019 41.724 42.059 -0.526 0.000 0.919 400 L HN 0.067 nan 8.230 nan 0.000 0.443 401 V N -2.159 117.690 119.914 -0.108 0.000 3.085 401 V HA -0.155 3.963 4.120 -0.003 0.000 0.245 401 V C 1.937 178.027 176.094 -0.008 0.000 1.114 401 V CA 0.465 62.722 62.300 -0.072 0.000 1.108 401 V CB -0.388 31.389 31.823 -0.078 0.000 0.798 401 V HN 0.326 nan 8.190 nan 0.000 0.471 402 Y N 2.383 122.615 120.300 -0.114 0.000 2.163 402 Y HA 0.026 4.574 4.550 -0.003 0.000 0.288 402 Y C 1.567 177.420 175.900 -0.078 0.000 1.136 402 Y CA 0.878 58.922 58.100 -0.093 0.000 1.147 402 Y CB -0.080 38.321 38.460 -0.098 0.000 0.987 402 Y HN 0.085 nan 8.280 nan 0.000 0.509 403 R N 1.280 121.611 120.500 -0.281 0.000 2.594 403 R HA 0.328 4.667 4.340 -0.003 0.000 0.272 403 R C -0.901 175.281 176.300 -0.198 0.000 1.074 403 R CA -0.059 55.821 56.100 -0.367 0.000 1.105 403 R CB 0.568 30.781 30.300 -0.146 0.000 1.008 403 R HN 0.254 nan 8.270 nan 0.000 0.472 404 I N 0.891 121.352 120.570 -0.183 0.000 2.382 404 I HA 0.224 4.393 4.170 -0.003 0.000 0.285 404 I C 0.678 176.776 176.117 -0.031 0.000 1.007 404 I CA -0.252 60.982 61.300 -0.109 0.000 1.142 404 I CB 1.799 39.722 38.000 -0.128 0.000 1.289 404 I HN 0.917 nan 8.210 nan 0.000 0.453 405 G N 4.875 113.676 108.800 0.002 0.000 2.248 405 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.263 405 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.263 405 G C -0.658 174.319 174.900 0.128 0.000 1.082 405 G CA -0.269 44.853 45.100 0.036 0.000 0.863 405 G HN 0.513 nan 8.290 nan 0.000 0.495 406 F N 0.015 119.947 119.950 -0.030 0.000 2.599 406 F HA 0.733 5.258 4.527 -0.002 0.000 0.311 406 F C -0.847 174.975 175.800 0.036 0.000 1.076 406 F CA -1.737 56.263 58.000 0.000 0.000 0.937 406 F CB 2.188 41.183 39.000 -0.009 0.000 1.282 406 F HN 0.032 nan 8.300 nan 0.000 0.460 407 N N 5.233 123.556 118.700 -0.628 0.000 2.573 407 N HA 0.414 5.152 4.740 -0.003 0.000 0.262 407 N C -2.542 172.810 175.510 -0.264 0.000 1.029 407 N CA -1.935 50.969 53.050 -0.243 0.000 0.882 407 N CB 1.945 40.334 38.487 -0.163 0.000 1.204 407 N HN 0.375 nan 8.380 nan 0.000 0.519 408 P HA 0.137 nan 4.420 nan 0.000 0.254 408 P C 0.066 177.638 177.300 0.453 0.000 1.494 408 P CA -0.333 63.001 63.100 0.390 0.000 0.961 408 P CB 0.217 32.253 31.700 0.560 0.000 1.493 409 L N 0.903 122.318 121.223 0.320 0.000 2.455 409 L HA 0.093 4.431 4.340 -0.003 0.000 0.272 409 L C 1.635 178.516 176.870 0.019 0.000 1.174 409 L CA 0.538 55.383 54.840 0.008 0.000 0.869 409 L CB 0.365 42.292 42.059 -0.220 0.000 1.130 409 L HN -0.050 nan 8.230 nan 0.000 0.474 410 H N 4.015 123.024 119.070 -0.101 0.000 2.460 410 H HA 0.625 5.179 4.556 -0.003 0.000 0.297 410 H C -0.270 175.016 175.328 -0.069 0.000 1.023 410 H CA 0.640 56.671 56.048 -0.029 0.000 1.321 410 H CB 0.590 30.375 29.762 0.039 0.000 1.455 410 H HN 0.684 nan 8.280 nan 0.000 0.539 411 A N -0.203 122.505 122.820 -0.187 0.000 2.589 411 A HA 0.565 4.883 4.320 -0.003 0.000 0.296 411 A C -1.323 176.120 177.584 -0.237 0.000 1.062 411 A CA -0.807 51.108 52.037 -0.204 0.000 0.686 411 A CB 1.263 20.215 19.000 -0.081 0.000 1.282 411 A HN 0.317 nan 8.150 nan 0.000 0.404 412 R N 1.633 121.998 120.500 -0.224 0.000 2.437 412 R HA 0.664 5.002 4.340 -0.003 0.000 0.310 412 R C -1.487 174.649 176.300 -0.272 0.000 0.955 412 R CA -0.617 55.329 56.100 -0.257 0.000 0.851 412 R CB 0.869 31.042 30.300 -0.211 0.000 1.161 412 R HN 0.571 nan 8.270 nan 0.000 0.446 413 I N 5.528 125.817 120.570 -0.468 0.000 2.389 413 I HA 0.303 4.472 4.170 -0.003 0.000 0.288 413 I C -0.934 174.937 176.117 -0.410 0.000 0.999 413 I CA -0.761 60.167 61.300 -0.621 0.000 1.129 413 I CB 1.096 38.158 38.000 -1.563 0.000 1.288 413 I HN 0.569 nan 8.210 nan 0.000 0.444 414 F N 6.710 126.454 119.950 -0.342 0.000 2.427 414 F HA 0.412 4.941 4.527 0.004 0.000 0.348 414 F C 0.769 176.472 175.800 -0.162 0.000 1.125 414 F CA -0.883 56.983 58.000 -0.223 0.000 0.989 414 F CB 0.716 39.629 39.000 -0.145 0.000 1.165 414 F HN 0.550 nan 8.300 nan 0.000 0.442 415 K N 4.681 124.720 120.400 -0.601 0.000 3.150 415 K HA -0.201 4.117 4.320 -0.003 0.000 0.267 415 K C 0.908 177.376 176.600 -0.220 0.000 1.028 415 K CA 0.748 56.748 56.287 -0.478 0.000 0.753 415 K CB -1.686 30.422 32.500 -0.653 0.000 1.288 415 K HN 1.347 nan 8.250 nan 0.000 0.473 416 G N -0.464 108.226 108.800 -0.183 0.000 2.184 416 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.264 416 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.264 416 G C -0.171 174.770 174.900 0.069 0.000 0.975 416 G CA 0.571 45.654 45.100 -0.027 0.000 0.642 416 G HN 0.342 nan 8.290 nan 0.000 0.536 417 Q N 0.129 119.920 119.800 -0.016 0.000 2.333 417 Q HA 0.372 4.710 4.340 -0.003 0.000 0.265 417 Q C 0.076 176.092 176.000 0.027 0.000 0.989 417 Q CA -0.641 55.196 55.803 0.057 0.000 0.842 417 Q CB 1.804 30.570 28.738 0.046 0.000 1.262 417 Q HN 0.474 nan 8.270 nan 0.000 0.451 418 K N 2.087 122.545 120.400 0.096 0.000 2.402 418 K HA 0.064 4.382 4.320 -0.003 0.000 0.285 418 K C 0.886 177.495 176.600 0.015 0.000 1.054 418 K CA 0.019 56.339 56.287 0.054 0.000 1.001 418 K CB 0.388 32.974 32.500 0.144 0.000 0.946 418 K HN 0.488 nan 8.250 nan 0.000 0.473 419 V N 0.025 119.924 119.914 -0.026 0.000 2.788 419 V HA 0.273 4.392 4.120 -0.003 0.000 0.241 419 V C 0.486 176.549 176.094 -0.053 0.000 1.083 419 V CA 0.343 62.626 62.300 -0.028 0.000 1.103 419 V CB 0.283 32.086 31.823 -0.034 0.000 0.800 419 V HN 0.637 nan 8.190 nan 0.000 0.476 420 S N 0.000 115.651 115.700 -0.082 0.000 2.498 420 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 420 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 420 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 420 S HN 0.000 nan 8.310 nan 0.000 0.517