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 2c18_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFTPANRAYP YTRLRRNRRD DFSRRLVREN VLTVDDLILP VFVLDGVNQR DATA SEQUENCE ESIPSMPGVE RLSIDQLLIE AEEWVALGIP ALALFPVTPV EKKSLDAAEA DATA SEQUENCE YNPEGIAQRA TRALRERFPE LGIITDVALD PFTTHGQDGI LDDDGYVLND DATA SEQUENCE VSIDVLVRQA LSHAEAGAQV VAPSDMMDGR IGAIREALES AGHTNVRVMA DATA SEQUENCE YSAKYASAYY GPFRDAVGSA XXXXXXNKAT YQMDPANSDE ALHEVAADLA DATA SEQUENCE EGADMVMVXP GMPYLDIVRR VKDEFRAPTF VYQVSGEYAM HMGAIQNGWL DATA SEQUENCE AESVILESLT AFKRAGADGI LTYFAKQAAE QLRRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.719 174.600 0.199 0.000 1.055 2 S CA 0.000 58.260 58.200 0.101 0.000 1.107 2 S CB 0.000 63.251 63.200 0.086 0.000 0.593 3 F N 1.777 121.725 119.950 -0.004 0.000 2.605 3 F HA 0.688 5.215 4.527 0.000 0.000 0.320 3 F C -1.701 174.098 175.800 -0.001 0.000 1.159 3 F CA 0.010 58.008 58.000 -0.002 0.000 0.999 3 F CB 2.174 41.172 39.000 -0.002 0.000 1.258 3 F HN 0.575 nan 8.300 nan 0.000 0.464 4 T N 7.826 121.890 114.554 -0.818 0.000 2.833 4 T HA 0.309 4.659 4.350 0.000 0.000 0.297 4 T C -2.061 172.017 174.700 -1.036 0.000 1.015 4 T CA -1.072 60.620 62.100 -0.680 0.000 0.963 4 T CB 1.642 70.321 68.868 -0.315 0.000 0.955 4 T HN 0.376 nan 8.240 nan 0.000 0.449 5 P HA 0.114 nan 4.420 nan 0.000 0.226 5 P C 0.796 177.956 177.300 -0.233 0.000 1.153 5 P CA 0.500 63.291 63.100 -0.513 0.000 0.777 5 P CB 0.021 31.616 31.700 -0.174 0.000 0.794 6 A N -0.662 122.027 122.820 -0.218 0.000 2.799 6 A HA -0.274 4.046 4.320 0.000 0.000 0.287 6 A C 0.693 178.239 177.584 -0.063 0.000 1.484 6 A CA 0.827 52.793 52.037 -0.118 0.000 0.813 6 A CB -2.758 16.185 19.000 -0.095 0.000 1.009 6 A HN 0.352 nan 8.150 nan 0.000 0.545 7 N N -1.883 116.786 118.700 -0.053 0.000 2.708 7 N HA -0.194 4.546 4.740 0.000 0.000 0.249 7 N C 0.023 175.544 175.510 0.017 0.000 1.097 7 N CA 1.764 54.805 53.050 -0.015 0.000 0.710 7 N CB -0.984 37.489 38.487 -0.023 0.000 1.032 7 N HN 0.933 nan 8.380 nan 0.000 0.551 8 R N 0.473 120.990 120.500 0.029 0.000 2.489 8 R HA 0.431 4.771 4.340 0.000 0.000 0.287 8 R C 0.420 176.782 176.300 0.103 0.000 1.053 8 R CA 0.585 56.726 56.100 0.068 0.000 1.036 8 R CB 0.695 31.039 30.300 0.074 0.000 0.966 8 R HN 0.258 nan 8.270 nan 0.000 0.432 9 A N 3.301 126.210 122.820 0.149 0.000 2.427 9 A HA 0.214 4.535 4.320 0.000 0.000 0.298 9 A C -1.369 176.337 177.584 0.205 0.000 1.036 9 A CA -0.762 51.385 52.037 0.183 0.000 0.701 9 A CB 0.823 19.939 19.000 0.194 0.000 1.250 9 A HN 0.741 nan 8.150 nan 0.000 0.412 10 Y N 4.610 124.933 120.300 0.038 0.000 2.702 10 Y HA 0.303 4.853 4.550 0.000 0.000 0.336 10 Y C -1.014 174.808 175.900 -0.130 0.000 1.235 10 Y CA -0.223 57.855 58.100 -0.036 0.000 1.492 10 Y CB 0.881 39.321 38.460 -0.032 0.000 1.308 10 Y HN 0.557 nan 8.280 nan 0.000 0.589 11 P HA -0.017 nan 4.420 nan 0.000 0.255 11 P C 0.405 177.358 177.300 -0.579 0.000 1.248 11 P CA 0.751 63.179 63.100 -1.119 0.000 0.807 11 P CB 0.048 31.022 31.700 -1.210 0.000 1.150 12 Y N 0.825 121.034 120.300 -0.152 0.000 2.181 12 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 12 Y C 1.308 177.189 175.900 -0.031 0.000 1.146 12 Y CA 1.009 59.065 58.100 -0.073 0.000 1.164 12 Y CB -1.504 36.929 38.460 -0.045 0.000 0.982 12 Y HN -0.145 nan 8.280 nan 0.000 0.515 13 T N 2.992 117.625 114.554 0.131 0.000 2.744 13 T HA 0.482 4.832 4.350 0.000 0.000 0.291 13 T C -0.207 174.558 174.700 0.110 0.000 0.957 13 T CA -0.659 61.506 62.100 0.109 0.000 1.002 13 T CB 0.519 69.460 68.868 0.121 0.000 0.919 13 T HN 0.068 nan 8.240 nan 0.000 0.468 14 R N 3.265 123.817 120.500 0.087 0.000 2.435 14 R HA 0.346 4.686 4.340 0.000 0.000 0.308 14 R C 0.729 177.069 176.300 0.067 0.000 0.975 14 R CA -0.520 55.645 56.100 0.108 0.000 0.867 14 R CB 1.176 31.528 30.300 0.086 0.000 1.171 14 R HN 0.562 nan 8.270 nan 0.000 0.470 15 L N 1.969 123.228 121.223 0.060 0.000 2.465 15 L HA -0.034 4.306 4.340 0.000 0.000 0.224 15 L C 1.992 178.869 176.870 0.011 0.000 1.145 15 L CA 1.079 55.938 54.840 0.031 0.000 0.834 15 L CB -0.174 41.900 42.059 0.025 0.000 0.944 15 L HN 0.439 nan 8.230 nan 0.000 0.451 16 R N -0.170 120.340 120.500 0.017 0.000 2.237 16 R HA -0.077 4.263 4.340 0.000 0.000 0.219 16 R C 2.266 178.561 176.300 -0.009 0.000 1.080 16 R CA 0.588 56.688 56.100 0.001 0.000 0.995 16 R CB -0.132 30.173 30.300 0.009 0.000 0.875 16 R HN 0.399 nan 8.270 nan 0.000 0.462 17 R N 0.514 121.014 120.500 -0.000 0.000 2.080 17 R HA -0.089 4.251 4.340 0.000 0.000 0.236 17 R C 1.704 177.975 176.300 -0.047 0.000 1.137 17 R CA 1.353 57.447 56.100 -0.010 0.000 0.943 17 R CB -0.380 29.924 30.300 0.007 0.000 0.846 17 R HN 0.222 nan 8.270 nan 0.000 0.431 18 N N 0.811 119.478 118.700 -0.056 0.000 2.289 18 N HA -0.115 4.625 4.740 0.000 0.000 0.184 18 N C 1.441 176.871 175.510 -0.133 0.000 1.016 18 N CA 1.012 53.998 53.050 -0.106 0.000 0.872 18 N CB -0.107 38.335 38.487 -0.076 0.000 0.973 18 N HN 0.259 nan 8.380 nan 0.000 0.433 19 R N 0.184 120.633 120.500 -0.086 0.000 2.313 19 R HA 0.108 4.448 4.340 0.000 0.000 0.199 19 R C 1.743 177.995 176.300 -0.079 0.000 0.958 19 R CA 0.032 56.085 56.100 -0.079 0.000 1.047 19 R CB 0.155 30.425 30.300 -0.049 0.000 0.955 19 R HN 0.018 nan 8.270 nan 0.000 0.481 20 R N 1.181 121.630 120.500 -0.085 0.000 2.075 20 R HA -0.029 4.311 4.340 0.000 0.000 0.232 20 R C -0.143 176.126 176.300 -0.052 0.000 1.126 20 R CA 1.442 57.511 56.100 -0.051 0.000 0.963 20 R CB 0.130 30.415 30.300 -0.026 0.000 0.858 20 R HN 0.038 nan 8.270 nan 0.000 0.435 21 D N -1.246 119.082 120.400 -0.121 0.000 2.527 21 D HA 0.061 4.701 4.640 0.000 0.000 0.233 21 D C -0.205 176.010 176.300 -0.142 0.000 1.063 21 D CA -0.427 53.528 54.000 -0.075 0.000 0.880 21 D CB 1.690 42.508 40.800 0.031 0.000 1.457 21 D HN -0.066 nan 8.370 nan 0.000 0.475 22 D N 0.605 120.993 120.400 -0.020 0.000 2.116 22 D HA -0.227 4.413 4.640 0.000 0.000 0.193 22 D C 1.944 178.220 176.300 -0.041 0.000 0.998 22 D CA 1.571 55.562 54.000 -0.015 0.000 0.836 22 D CB -0.117 40.710 40.800 0.044 0.000 0.951 22 D HN 0.484 nan 8.370 nan 0.000 0.449 23 F N 0.727 120.678 119.950 0.002 0.000 2.126 23 F HA -0.133 4.394 4.527 0.000 0.000 0.299 23 F C 2.324 178.126 175.800 0.004 0.000 1.096 23 F CA 1.813 59.814 58.000 0.003 0.000 1.255 23 F CB -1.151 37.851 39.000 0.003 0.000 0.997 23 F HN 0.031 nan 8.300 nan 0.000 0.479 24 S N 0.586 115.501 115.700 -1.308 0.000 2.425 24 S HA -0.012 4.458 4.470 0.000 0.000 0.225 24 S C 1.963 176.351 174.600 -0.354 0.000 1.024 24 S CA 0.364 58.048 58.200 -0.860 0.000 0.951 24 S CB -0.670 61.967 63.200 -0.939 0.000 0.796 24 S HN 0.488 nan 8.310 nan 0.000 0.498 25 R N 1.437 121.765 120.500 -0.287 0.000 2.096 25 R HA -0.007 4.334 4.340 0.000 0.000 0.240 25 R C 2.722 178.967 176.300 -0.093 0.000 1.139 25 R CA 1.689 57.701 56.100 -0.146 0.000 0.952 25 R CB -0.351 29.884 30.300 -0.109 0.000 0.854 25 R HN 0.455 nan 8.270 nan 0.000 0.436 26 R N 0.547 121.003 120.500 -0.074 0.000 2.081 26 R HA -0.076 4.264 4.340 0.000 0.000 0.235 26 R C 2.439 178.732 176.300 -0.012 0.000 1.131 26 R CA 1.180 57.267 56.100 -0.021 0.000 0.960 26 R CB -0.399 29.913 30.300 0.019 0.000 0.856 26 R HN 0.197 nan 8.270 nan 0.000 0.436 27 L N 0.505 121.718 121.223 -0.016 0.000 2.042 27 L HA -0.156 4.184 4.340 0.000 0.000 0.210 27 L C 2.355 179.220 176.870 -0.009 0.000 1.076 27 L CA 1.187 56.032 54.840 0.009 0.000 0.749 27 L CB -0.436 41.645 42.059 0.036 0.000 0.893 27 L HN 0.188 nan 8.230 nan 0.000 0.432 28 V N -2.640 117.252 119.914 -0.035 0.000 3.406 28 V HA 0.031 4.151 4.120 0.000 0.000 0.263 28 V C 1.373 177.453 176.094 -0.024 0.000 1.172 28 V CA -0.202 62.082 62.300 -0.027 0.000 1.140 28 V CB -0.732 31.068 31.823 -0.038 0.000 0.784 28 V HN 0.291 nan 8.190 nan 0.000 0.467 29 R N 1.557 122.041 120.500 -0.027 0.000 2.485 29 R HA -0.050 4.290 4.340 0.000 0.000 0.304 29 R C 1.052 177.342 176.300 -0.017 0.000 0.934 29 R CA 0.749 56.834 56.100 -0.025 0.000 1.102 29 R CB 0.168 30.454 30.300 -0.022 0.000 0.906 29 R HN 0.610 nan 8.270 nan 0.000 0.407 30 E N 2.589 122.777 120.200 -0.020 0.000 2.216 30 E HA -0.026 4.324 4.350 0.000 0.000 0.192 30 E C -0.113 176.479 176.600 -0.014 0.000 0.988 30 E CA 0.636 57.027 56.400 -0.016 0.000 0.834 30 E CB 0.202 29.890 29.700 -0.019 0.000 0.772 30 E HN 0.576 nan 8.360 nan 0.000 0.479 31 N N -0.020 118.670 118.700 -0.017 0.000 2.331 31 N HA 0.289 5.029 4.740 0.000 0.000 0.280 31 N C -1.735 173.766 175.510 -0.014 0.000 1.155 31 N CA -0.322 52.719 53.050 -0.015 0.000 0.822 31 N CB 3.002 41.479 38.487 -0.018 0.000 1.619 31 N HN -0.153 nan 8.380 nan 0.000 0.476 32 V N 1.422 121.330 119.914 -0.011 0.000 2.914 32 V HA 0.541 4.661 4.120 0.000 0.000 0.314 32 V C -1.101 174.989 176.094 -0.007 0.000 1.084 32 V CA -0.751 61.544 62.300 -0.009 0.000 0.963 32 V CB 2.454 34.274 31.823 -0.005 0.000 1.025 32 V HN 0.528 nan 8.190 nan 0.000 0.432 33 L N 5.119 126.339 121.223 -0.004 0.000 2.307 33 L HA 0.869 5.209 4.340 0.000 0.000 0.282 33 L C 0.108 176.978 176.870 0.000 0.000 1.051 33 L CA 0.805 55.645 54.840 0.001 0.000 0.804 33 L CB 1.712 43.775 42.059 0.007 0.000 1.197 33 L HN 0.982 nan 8.230 nan 0.000 0.431 34 T N 0.811 115.364 114.554 -0.001 0.000 2.887 34 T HA 0.275 4.625 4.350 0.000 0.000 0.292 34 T C 0.713 175.414 174.700 0.000 0.000 1.087 34 T CA -0.098 62.002 62.100 0.001 0.000 1.009 34 T CB 1.122 69.990 68.868 -0.000 0.000 1.203 34 T HN 0.363 nan 8.240 nan 0.000 0.518 35 V N 0.888 120.805 119.914 0.004 0.000 2.594 35 V HA -0.099 4.021 4.120 0.000 0.000 0.253 35 V C 1.840 177.932 176.094 -0.004 0.000 1.069 35 V CA 2.298 64.600 62.300 0.003 0.000 1.082 35 V CB -0.999 30.831 31.823 0.011 0.000 0.680 35 V HN 0.912 nan 8.190 nan 0.000 0.469 36 D N 0.244 120.643 120.400 -0.003 0.000 2.311 36 D HA -0.126 4.514 4.640 0.000 0.000 0.212 36 D C 1.520 177.814 176.300 -0.011 0.000 0.972 36 D CA 1.272 55.270 54.000 -0.003 0.000 0.887 36 D CB -0.223 40.576 40.800 -0.002 0.000 0.915 36 D HN 0.561 nan 8.370 nan 0.000 0.497 37 D N -0.279 120.109 120.400 -0.021 0.000 2.339 37 D HA 0.061 4.701 4.640 0.000 0.000 0.217 37 D C 0.471 176.746 176.300 -0.042 0.000 1.050 37 D CA 0.091 54.067 54.000 -0.040 0.000 0.856 37 D CB 0.732 41.508 40.800 -0.039 0.000 0.922 37 D HN 0.231 nan 8.370 nan 0.000 0.518 38 L N 1.033 122.233 121.223 -0.039 0.000 2.307 38 L HA 0.499 4.839 4.340 0.000 0.000 0.284 38 L C -0.165 176.643 176.870 -0.104 0.000 1.023 38 L CA -0.604 54.195 54.840 -0.068 0.000 0.810 38 L CB 2.171 44.198 42.059 -0.054 0.000 1.231 38 L HN -0.325 nan 8.230 nan 0.000 0.423 39 I N 3.862 124.334 120.570 -0.163 0.000 2.466 39 I HA 0.288 4.458 4.170 0.000 0.000 0.289 39 I C -0.878 175.043 176.117 -0.328 0.000 1.026 39 I CA -0.646 60.519 61.300 -0.224 0.000 1.078 39 I CB 2.435 40.301 38.000 -0.223 0.000 1.249 39 I HN 0.361 nan 8.210 nan 0.000 0.429 40 L N 9.868 130.864 121.223 -0.378 0.000 2.255 40 L HA 0.589 4.929 4.340 0.000 0.000 0.289 40 L C -2.516 174.065 176.870 -0.482 0.000 1.046 40 L CA -1.752 52.794 54.840 -0.491 0.000 0.816 40 L CB 0.592 42.236 42.059 -0.691 0.000 1.197 40 L HN 0.233 nan 8.230 nan 0.000 0.427 41 P HA 0.281 nan 4.420 nan 0.000 0.275 41 P C -1.326 175.775 177.300 -0.331 0.000 1.227 41 P CA -0.179 62.731 63.100 -0.317 0.000 0.781 41 P CB 1.271 32.749 31.700 -0.371 0.000 0.906 42 V N 3.576 123.332 119.914 -0.263 0.000 2.709 42 V HA 0.417 4.537 4.120 0.000 0.000 0.308 42 V C -0.569 175.390 176.094 -0.225 0.000 1.062 42 V CA -0.504 61.659 62.300 -0.228 0.000 0.901 42 V CB 1.545 33.310 31.823 -0.097 0.000 1.003 42 V HN 0.285 nan 8.190 nan 0.000 0.425 43 F N 2.846 122.884 119.950 0.147 0.000 2.405 43 F HA 0.620 5.147 4.527 0.000 0.000 0.355 43 F C 0.175 176.017 175.800 0.070 0.000 1.121 43 F CA -0.743 57.312 58.000 0.091 0.000 1.112 43 F CB 1.614 40.607 39.000 -0.012 0.000 1.126 43 F HN 0.161 nan 8.300 nan 0.000 0.481 44 V N 5.439 125.484 119.914 0.217 0.000 2.384 44 V HA 0.382 4.503 4.120 0.000 0.000 0.287 44 V C 0.099 176.256 176.094 0.106 0.000 1.020 44 V CA -0.854 61.528 62.300 0.136 0.000 0.850 44 V CB 1.345 33.225 31.823 0.095 0.000 0.987 44 V HN 0.570 nan 8.190 nan 0.000 0.436 45 L N 2.558 123.832 121.223 0.085 0.000 2.421 45 L HA 0.393 4.733 4.340 0.000 0.000 0.263 45 L C 1.416 178.315 176.870 0.047 0.000 1.122 45 L CA -0.336 54.537 54.840 0.055 0.000 0.804 45 L CB 0.778 42.862 42.059 0.042 0.000 1.150 45 L HN 0.598 nan 8.230 nan 0.000 0.457 46 D N 0.490 120.911 120.400 0.035 0.000 2.219 46 D HA -0.028 4.612 4.640 0.000 0.000 0.205 46 D C 1.040 177.355 176.300 0.025 0.000 0.970 46 D CA 0.895 54.914 54.000 0.032 0.000 0.851 46 D CB 0.330 41.145 40.800 0.025 0.000 0.943 46 D HN 0.622 nan 8.370 nan 0.000 0.488 47 G N -0.518 108.295 108.800 0.022 0.000 2.546 47 G HA2 0.392 4.352 3.960 0.000 0.000 0.239 47 G HA3 0.392 4.352 3.960 0.000 0.000 0.239 47 G C -0.812 174.099 174.900 0.018 0.000 1.476 47 G CA -0.185 44.926 45.100 0.017 0.000 1.064 47 G HN 0.137 nan 8.290 nan 0.000 0.561 48 V N -0.174 119.748 119.914 0.014 0.000 2.841 48 V HA 0.463 4.583 4.120 0.000 0.000 0.310 48 V C -0.575 175.526 176.094 0.011 0.000 1.090 48 V CA -0.709 61.599 62.300 0.013 0.000 0.930 48 V CB 1.704 33.532 31.823 0.009 0.000 1.014 48 V HN 0.825 nan 8.190 nan 0.000 0.425 49 N N 3.884 122.591 118.700 0.011 0.000 2.740 49 N HA -0.135 4.605 4.740 0.000 0.000 0.248 49 N C -0.505 175.012 175.510 0.011 0.000 1.062 49 N CA 0.968 54.024 53.050 0.009 0.000 0.704 49 N CB -0.542 37.948 38.487 0.006 0.000 0.968 49 N HN 0.754 nan 8.380 nan 0.000 0.547 50 Q N 0.365 120.175 119.800 0.016 0.000 2.340 50 Q HA 0.512 4.852 4.340 0.000 0.000 0.268 50 Q C 0.089 176.104 176.000 0.024 0.000 1.031 50 Q CA -0.276 55.537 55.803 0.017 0.000 0.804 50 Q CB 2.574 31.322 28.738 0.017 0.000 1.286 50 Q HN 0.210 nan 8.270 nan 0.000 0.448 51 R N 1.115 121.628 120.500 0.022 0.000 2.698 51 R HA 0.567 4.907 4.340 0.000 0.000 0.275 51 R C -0.778 175.532 176.300 0.017 0.000 1.001 51 R CA -0.681 55.437 56.100 0.029 0.000 0.896 51 R CB 2.330 32.651 30.300 0.035 0.000 1.218 51 R HN 0.525 nan 8.270 nan 0.000 0.462 52 E N 0.672 120.881 120.200 0.015 0.000 2.293 52 E HA 0.330 4.680 4.350 0.000 0.000 0.270 52 E C -1.003 175.592 176.600 -0.008 0.000 0.879 52 E CA -0.661 55.735 56.400 -0.005 0.000 0.756 52 E CB 2.598 32.283 29.700 -0.025 0.000 1.208 52 E HN 0.340 nan 8.360 nan 0.000 0.428 53 S N 1.690 117.381 115.700 -0.015 0.000 2.586 53 S HA 0.376 4.846 4.470 0.000 0.000 0.274 53 S C 0.025 174.592 174.600 -0.054 0.000 1.281 53 S CA -0.485 57.704 58.200 -0.018 0.000 1.035 53 S CB 0.372 63.568 63.200 -0.006 0.000 0.962 53 S HN 0.308 nan 8.310 nan 0.000 0.512 54 I N 4.206 124.733 120.570 -0.072 0.000 2.312 54 I HA 0.263 4.433 4.170 0.000 0.000 0.290 54 I C -1.681 174.388 176.117 -0.080 0.000 1.008 54 I CA -2.176 59.050 61.300 -0.124 0.000 1.226 54 I CB 1.608 39.477 38.000 -0.219 0.000 1.371 54 I HN 0.437 nan 8.210 nan 0.000 0.468 55 P HA -0.161 nan 4.420 nan 0.000 0.216 55 P C 1.136 178.416 177.300 -0.035 0.000 1.150 55 P CA 1.193 64.266 63.100 -0.046 0.000 0.837 55 P CB 0.138 31.810 31.700 -0.047 0.000 0.786 56 S N -2.881 112.789 115.700 -0.049 0.000 2.577 56 S HA 0.235 4.705 4.470 0.000 0.000 0.219 56 S C 0.810 175.412 174.600 0.002 0.000 0.962 56 S CA -0.121 58.065 58.200 -0.023 0.000 0.921 56 S CB -0.626 62.557 63.200 -0.028 0.000 0.789 56 S HN 0.013 nan 8.310 nan 0.000 0.497 57 M N 3.046 122.641 119.600 -0.009 0.000 2.126 57 M HA 0.365 4.845 4.480 0.000 0.000 0.217 57 M C -2.984 173.397 176.300 0.134 0.000 0.873 57 M CA -1.890 53.449 55.300 0.064 0.000 0.707 57 M CB 1.625 34.153 32.600 -0.120 0.000 1.515 57 M HN -0.095 nan 8.290 nan 0.000 0.369 58 P HA 0.045 nan 4.420 nan 0.000 0.264 58 P C 1.004 178.426 177.300 0.204 0.000 1.193 58 P CA 1.261 64.434 63.100 0.123 0.000 0.763 58 P CB 0.723 32.463 31.700 0.066 0.000 0.810 59 G N 1.441 110.326 108.800 0.141 0.000 2.199 59 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 59 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 59 G C -0.096 174.891 174.900 0.145 0.000 0.982 59 G CA -0.021 45.177 45.100 0.164 0.000 0.632 59 G HN 0.553 nan 8.290 nan 0.000 0.529 60 V N 1.108 121.078 119.914 0.094 0.000 2.427 60 V HA 0.590 4.710 4.120 0.000 0.000 0.286 60 V C 0.120 176.254 176.094 0.066 0.000 1.034 60 V CA -0.625 61.707 62.300 0.054 0.000 0.893 60 V CB 1.636 33.420 31.823 -0.066 0.000 0.982 60 V HN 0.379 nan 8.190 nan 0.000 0.452 61 E N 3.842 124.111 120.200 0.115 0.000 2.183 61 E HA 0.527 4.877 4.350 0.000 0.000 0.271 61 E C -0.726 175.965 176.600 0.153 0.000 0.919 61 E CA -0.875 55.586 56.400 0.102 0.000 0.781 61 E CB 2.083 31.844 29.700 0.101 0.000 1.140 61 E HN 0.547 nan 8.360 nan 0.000 0.402 62 R N 2.151 122.710 120.500 0.099 0.000 2.490 62 R HA 0.423 4.763 4.340 0.000 0.000 0.280 62 R C -0.387 175.980 176.300 0.112 0.000 1.077 62 R CA -0.145 56.034 56.100 0.132 0.000 1.065 62 R CB 0.431 30.757 30.300 0.043 0.000 1.003 62 R HN 0.344 nan 8.270 nan 0.000 0.470 63 L N 1.472 122.775 121.223 0.133 0.000 2.410 63 L HA 0.304 4.644 4.340 0.000 0.000 0.270 63 L C 0.208 177.131 176.870 0.089 0.000 0.983 63 L CA -0.944 53.961 54.840 0.107 0.000 0.822 63 L CB 2.190 44.331 42.059 0.137 0.000 1.285 63 L HN 0.766 nan 8.230 nan 0.000 0.409 64 S N 1.509 117.246 115.700 0.061 0.000 2.576 64 S HA 0.229 4.699 4.470 0.000 0.000 0.272 64 S C 1.212 175.845 174.600 0.056 0.000 1.352 64 S CA -0.472 57.759 58.200 0.051 0.000 1.021 64 S CB 0.887 64.108 63.200 0.035 0.000 0.887 64 S HN 0.547 nan 8.310 nan 0.000 0.542 65 I N 1.492 122.092 120.570 0.051 0.000 2.264 65 I HA -0.221 3.949 4.170 0.000 0.000 0.248 65 I C 2.485 178.631 176.117 0.048 0.000 1.111 65 I CA 1.801 63.134 61.300 0.055 0.000 1.382 65 I CB -0.578 37.450 38.000 0.046 0.000 1.060 65 I HN 0.863 nan 8.210 nan 0.000 0.418 66 D N 0.512 120.931 120.400 0.033 0.000 2.144 66 D HA -0.243 4.397 4.640 0.000 0.000 0.199 66 D C 1.811 178.120 176.300 0.015 0.000 0.984 66 D CA 1.212 55.225 54.000 0.023 0.000 0.834 66 D CB -0.431 40.377 40.800 0.014 0.000 0.955 66 D HN 0.368 nan 8.370 nan 0.000 0.465 67 Q N 0.433 120.243 119.800 0.017 0.000 2.123 67 Q HA 0.034 4.374 4.340 0.000 0.000 0.199 67 Q C 2.619 178.605 176.000 -0.024 0.000 0.966 67 Q CA 0.206 56.009 55.803 0.000 0.000 0.845 67 Q CB -0.440 28.309 28.738 0.019 0.000 0.907 67 Q HN 0.411 nan 8.270 nan 0.000 0.439 68 L N 0.393 121.630 121.223 0.023 0.000 2.012 68 L HA -0.194 4.146 4.340 0.000 0.000 0.210 68 L C 2.243 179.089 176.870 -0.040 0.000 1.073 68 L CA 0.962 55.825 54.840 0.037 0.000 0.748 68 L CB -0.247 41.889 42.059 0.130 0.000 0.891 68 L HN 0.185 nan 8.230 nan 0.000 0.431 69 L N -0.630 120.619 121.223 0.044 0.000 2.042 69 L HA -0.286 4.054 4.340 0.000 0.000 0.210 69 L C 2.442 179.353 176.870 0.068 0.000 1.076 69 L CA 1.497 56.422 54.840 0.142 0.000 0.749 69 L CB -0.521 41.617 42.059 0.131 0.000 0.893 69 L HN 0.279 nan 8.230 nan 0.000 0.432 70 I N -0.525 120.023 120.570 -0.037 0.000 2.127 70 I HA -0.261 3.909 4.170 0.000 0.000 0.241 70 I C 2.635 178.594 176.117 -0.263 0.000 1.075 70 I CA 1.211 62.457 61.300 -0.091 0.000 1.334 70 I CB -0.337 37.618 38.000 -0.076 0.000 1.040 70 I HN 0.251 nan 8.210 nan 0.000 0.405 71 E N 0.883 120.810 120.200 -0.453 0.000 2.106 71 E HA -0.166 4.184 4.350 0.000 0.000 0.192 71 E C 2.313 178.031 176.600 -1.470 0.000 0.984 71 E CA 1.323 57.178 56.400 -0.908 0.000 0.806 71 E CB -0.382 28.712 29.700 -1.011 0.000 0.750 71 E HN 0.504 nan 8.360 nan 0.000 0.458 72 A N 1.575 123.695 122.820 -1.167 0.000 2.024 72 A HA -0.226 4.094 4.320 0.000 0.000 0.220 72 A C 2.014 179.110 177.584 -0.814 0.000 1.164 72 A CA 1.377 52.889 52.037 -0.875 0.000 0.643 72 A CB -0.415 18.236 19.000 -0.580 0.000 0.806 72 A HN 0.223 nan 8.150 nan 0.000 0.451 73 E N -0.235 119.662 120.200 -0.504 0.000 2.058 73 E HA -0.235 4.115 4.350 0.000 0.000 0.194 73 E C 1.985 178.475 176.600 -0.184 0.000 0.997 73 E CA 1.539 57.828 56.400 -0.186 0.000 0.801 73 E CB -0.219 29.498 29.700 0.029 0.000 0.746 73 E HN 0.749 nan 8.360 nan 0.000 0.450 74 E N -0.150 119.896 120.200 -0.257 0.000 2.077 74 E HA -0.168 4.182 4.350 0.000 0.000 0.193 74 E C 2.007 178.587 176.600 -0.034 0.000 0.989 74 E CA 0.843 57.152 56.400 -0.152 0.000 0.800 74 E CB -0.101 29.486 29.700 -0.188 0.000 0.746 74 E HN 0.387 nan 8.360 nan 0.000 0.452 75 W N 0.504 121.731 121.300 -0.122 0.000 2.338 75 W HA -0.134 4.526 4.660 0.000 0.000 0.304 75 W C 2.213 178.648 176.519 -0.139 0.000 1.212 75 W CA 0.382 57.652 57.345 -0.126 0.000 1.264 75 W CB -1.244 28.121 29.460 -0.158 0.000 1.142 75 W HN -0.040 nan 8.180 nan 0.000 0.512 76 V N 0.974 120.883 119.914 -0.009 0.000 2.307 76 V HA -0.260 3.860 4.120 0.000 0.000 0.245 76 V C 2.601 178.703 176.094 0.014 0.000 1.045 76 V CA 2.335 64.609 62.300 -0.043 0.000 1.024 76 V CB -1.527 30.205 31.823 -0.152 0.000 0.651 76 V HN 0.128 nan 8.190 nan 0.000 0.449 77 A N -0.344 122.483 122.820 0.011 0.000 1.940 77 A HA -0.173 4.147 4.320 0.000 0.000 0.219 77 A C 2.145 179.753 177.584 0.039 0.000 1.176 77 A CA 1.766 53.820 52.037 0.029 0.000 0.631 77 A CB -0.562 18.450 19.000 0.021 0.000 0.814 77 A HN 0.529 nan 8.150 nan 0.000 0.446 78 L N -1.522 119.734 121.223 0.055 0.000 2.465 78 L HA 0.089 4.429 4.340 0.000 0.000 0.224 78 L C 1.778 178.677 176.870 0.047 0.000 1.145 78 L CA 0.654 55.530 54.840 0.061 0.000 0.834 78 L CB -0.270 41.844 42.059 0.092 0.000 0.944 78 L HN 0.628 nan 8.230 nan 0.000 0.451 79 G N 0.388 109.213 108.800 0.042 0.000 2.141 79 G HA2 -0.270 3.690 3.960 0.000 0.000 0.231 79 G HA3 -0.270 3.690 3.960 0.000 0.000 0.231 79 G C 0.257 175.167 174.900 0.018 0.000 0.984 79 G CA -0.371 44.746 45.100 0.028 0.000 0.660 79 G HN 0.251 nan 8.290 nan 0.000 0.525 80 I N 2.199 122.781 120.570 0.019 0.000 2.664 80 I HA 0.072 4.242 4.170 0.000 0.000 0.284 80 I C 0.095 176.197 176.117 -0.025 0.000 1.154 80 I CA -1.112 60.178 61.300 -0.017 0.000 1.402 80 I CB 0.935 38.904 38.000 -0.051 0.000 1.395 80 I HN 0.001 nan 8.210 nan 0.000 0.545 81 P HA -0.020 nan 4.420 nan 0.000 0.221 81 P C 0.049 177.325 177.300 -0.041 0.000 1.150 81 P CA 0.845 63.933 63.100 -0.021 0.000 0.800 81 P CB 0.404 32.098 31.700 -0.009 0.000 0.787 82 A N -0.932 121.841 122.820 -0.079 0.000 2.604 82 A HA 0.642 4.962 4.320 0.000 0.000 0.295 82 A C -1.371 176.112 177.584 -0.170 0.000 1.067 82 A CA -0.667 51.306 52.037 -0.106 0.000 0.683 82 A CB 0.640 19.575 19.000 -0.110 0.000 1.281 82 A HN -0.040 nan 8.150 nan 0.000 0.407 83 L N 0.860 121.980 121.223 -0.170 0.000 2.331 83 L HA 0.785 5.125 4.340 0.000 0.000 0.275 83 L C 0.422 177.148 176.870 -0.240 0.000 1.022 83 L CA -0.845 53.855 54.840 -0.234 0.000 0.812 83 L CB 2.009 43.960 42.059 -0.180 0.000 1.257 83 L HN 0.864 nan 8.230 nan 0.000 0.435 84 A N 3.961 126.612 122.820 -0.281 0.000 2.267 84 A HA 0.650 4.970 4.320 0.000 0.000 0.315 84 A C -0.527 176.789 177.584 -0.445 0.000 1.297 84 A CA -0.480 51.360 52.037 -0.328 0.000 0.865 84 A CB 0.307 19.171 19.000 -0.227 0.000 1.165 84 A HN 0.636 nan 8.150 nan 0.000 0.513 85 L N 2.268 123.189 121.223 -0.503 0.000 2.305 85 L HA 0.445 4.785 4.340 0.000 0.000 0.281 85 L C -1.101 175.365 176.870 -0.673 0.000 1.085 85 L CA -0.049 54.542 54.840 -0.415 0.000 0.813 85 L CB 0.567 42.474 42.059 -0.253 0.000 1.157 85 L HN 0.635 nan 8.230 nan 0.000 0.436 86 F N 4.106 124.038 119.950 -0.030 0.000 2.513 86 F HA 0.370 4.897 4.527 0.000 0.000 0.358 86 F C -2.030 173.817 175.800 0.078 0.000 1.118 86 F CA -2.380 55.656 58.000 0.060 0.000 1.037 86 F CB 1.157 40.226 39.000 0.116 0.000 1.276 86 F HN 0.267 nan 8.300 nan 0.000 0.446 87 P HA 0.097 nan 4.420 nan 0.000 0.271 87 P C -0.437 176.913 177.300 0.083 0.000 1.218 87 P CA -0.111 63.065 63.100 0.126 0.000 0.780 87 P CB 1.858 33.638 31.700 0.134 0.000 0.901 88 V N 3.665 123.614 119.914 0.059 0.000 2.270 88 V HA 0.108 4.228 4.120 0.000 0.000 0.263 88 V C 0.649 176.732 176.094 -0.019 0.000 1.066 88 V CA -0.109 62.185 62.300 -0.009 0.000 0.857 88 V CB -0.048 31.767 31.823 -0.014 0.000 1.099 88 V HN 0.530 nan 8.190 nan 0.000 0.476 89 T N 7.750 122.266 114.554 -0.062 0.000 2.834 89 T HA 0.204 4.554 4.350 0.000 0.000 0.298 89 T C -2.256 172.432 174.700 -0.021 0.000 0.966 89 T CA -0.676 61.409 62.100 -0.026 0.000 1.141 89 T CB 0.764 69.580 68.868 -0.086 0.000 0.905 89 T HN 0.376 nan 8.240 nan 0.000 0.535 90 P HA 0.040 nan 4.420 nan 0.000 0.265 90 P C 1.213 178.508 177.300 -0.007 0.000 1.193 90 P CA -0.208 62.890 63.100 -0.003 0.000 0.765 90 P CB 0.500 32.205 31.700 0.008 0.000 0.823 91 V N 3.540 123.443 119.914 -0.018 0.000 2.370 91 V HA -0.324 3.796 4.120 0.000 0.000 0.252 91 V C 1.510 177.597 176.094 -0.012 0.000 1.068 91 V CA 2.339 64.626 62.300 -0.021 0.000 1.061 91 V CB -0.852 30.957 31.823 -0.022 0.000 0.656 91 V HN 0.560 nan 8.190 nan 0.000 0.455 92 E N -0.183 120.013 120.200 -0.006 0.000 2.338 92 E HA -0.174 4.176 4.350 0.000 0.000 0.197 92 E C 1.997 178.597 176.600 0.000 0.000 1.007 92 E CA 0.971 57.369 56.400 -0.003 0.000 0.849 92 E CB -0.255 29.444 29.700 -0.002 0.000 0.774 92 E HN 0.566 nan 8.360 nan 0.000 0.506 93 K N 0.333 120.739 120.400 0.010 0.000 2.404 93 K HA 0.117 4.438 4.320 0.000 0.000 0.194 93 K C -0.089 176.530 176.600 0.032 0.000 1.023 93 K CA 0.053 56.352 56.287 0.021 0.000 1.094 93 K CB 0.411 32.937 32.500 0.044 0.000 0.841 93 K HN -0.023 nan 8.250 nan 0.000 0.523 94 K N 1.052 121.463 120.400 0.017 0.000 2.218 94 K HA 0.203 4.523 4.320 0.000 0.000 0.276 94 K C -0.099 176.489 176.600 -0.020 0.000 1.022 94 K CA -0.242 56.047 56.287 0.004 0.000 0.946 94 K CB 1.482 33.963 32.500 -0.033 0.000 1.000 94 K HN 0.024 nan 8.250 nan 0.000 0.468 95 S N 0.952 116.631 115.700 -0.035 0.000 2.625 95 S HA 0.289 4.760 4.470 0.000 0.000 0.271 95 S C 0.594 175.164 174.600 -0.049 0.000 1.161 95 S CA -0.986 57.194 58.200 -0.033 0.000 0.820 95 S CB 0.529 63.715 63.200 -0.023 0.000 1.137 95 S HN 0.503 nan 8.310 nan 0.000 0.470 96 L N 0.764 121.986 121.223 -0.001 0.000 2.141 96 L HA 0.007 4.347 4.340 0.000 0.000 0.209 96 L C 1.692 178.599 176.870 0.062 0.000 1.094 96 L CA 1.729 56.601 54.840 0.053 0.000 0.763 96 L CB -0.585 41.527 42.059 0.089 0.000 0.908 96 L HN 0.894 nan 8.230 nan 0.000 0.437 97 D N -0.146 120.275 120.400 0.035 0.000 2.328 97 D HA 0.049 4.689 4.640 0.000 0.000 0.221 97 D C 1.148 177.465 176.300 0.029 0.000 1.072 97 D CA 0.515 54.541 54.000 0.045 0.000 0.850 97 D CB 0.034 40.864 40.800 0.050 0.000 0.922 97 D HN 0.099 nan 8.370 nan 0.000 0.516 98 A N -0.255 122.566 122.820 0.001 0.000 2.744 98 A HA -0.187 4.133 4.320 0.000 0.000 0.300 98 A C 1.921 179.389 177.584 -0.195 0.000 1.512 98 A CA 1.150 53.178 52.037 -0.014 0.000 0.851 98 A CB -2.097 16.940 19.000 0.062 0.000 0.987 98 A HN 0.785 nan 8.150 nan 0.000 0.507 99 A N -0.761 121.902 122.820 -0.262 0.000 1.972 99 A HA -0.031 4.289 4.320 0.000 0.000 0.219 99 A C 1.735 178.769 177.584 -0.917 0.000 1.169 99 A CA 2.116 53.761 52.037 -0.654 0.000 0.635 99 A CB -0.295 18.506 19.000 -0.331 0.000 0.810 99 A HN 0.978 nan 8.150 nan 0.000 0.446 100 E N 0.476 120.360 120.200 -0.525 0.000 2.209 100 E HA -0.111 4.239 4.350 0.000 0.000 0.196 100 E C 1.910 177.965 176.600 -0.909 0.000 0.993 100 E CA 1.329 57.431 56.400 -0.497 0.000 0.819 100 E CB -0.499 29.122 29.700 -0.132 0.000 0.745 100 E HN 0.516 nan 8.360 nan 0.000 0.477 101 A N 0.108 122.165 122.820 -1.270 0.000 1.927 101 A HA -0.220 4.100 4.320 0.000 0.000 0.220 101 A C 1.782 178.995 177.584 -0.619 0.000 1.185 101 A CA 1.943 53.190 52.037 -1.316 0.000 0.639 101 A CB -0.943 17.654 19.000 -0.672 0.000 0.820 101 A HN 0.606 nan 8.150 nan 0.000 0.451 102 Y N -2.032 118.049 120.300 -0.366 0.000 2.607 102 Y HA 0.427 4.977 4.550 0.000 0.000 0.266 102 Y C 0.248 176.052 175.900 -0.160 0.000 1.178 102 Y CA -1.319 56.636 58.100 -0.240 0.000 1.226 102 Y CB -0.943 37.401 38.460 -0.194 0.000 1.144 102 Y HN 0.168 nan 8.280 nan 0.000 0.528 103 N N 4.652 123.188 118.700 -0.272 0.000 2.434 103 N HA 0.027 4.767 4.740 0.000 0.000 0.268 103 N C -1.582 173.903 175.510 -0.041 0.000 1.256 103 N CA -1.891 51.075 53.050 -0.139 0.000 0.914 103 N CB 1.119 39.500 38.487 -0.177 0.000 1.088 103 N HN 0.124 nan 8.380 nan 0.000 0.478 104 P HA -0.104 nan 4.420 nan 0.000 0.223 104 P C -0.132 177.176 177.300 0.012 0.000 1.144 104 P CA 1.288 64.399 63.100 0.019 0.000 0.783 104 P CB 0.358 32.072 31.700 0.024 0.000 0.771 105 E N -0.425 119.775 120.200 0.000 0.000 2.569 105 E HA 0.237 4.587 4.350 0.000 0.000 0.205 105 E C 1.038 177.641 176.600 0.005 0.000 1.006 105 E CA -0.502 55.901 56.400 0.004 0.000 0.985 105 E CB 0.185 29.887 29.700 0.003 0.000 1.060 105 E HN 0.146 nan 8.360 nan 0.000 0.460 106 G N 0.717 109.516 108.800 -0.001 0.000 2.636 106 G HA2 0.008 3.968 3.960 0.000 0.000 0.246 106 G HA3 0.008 3.968 3.960 0.000 0.000 0.246 106 G C 0.983 175.913 174.900 0.051 0.000 1.216 106 G CA -0.435 44.678 45.100 0.020 0.000 0.854 106 G HN 0.101 nan 8.290 nan 0.000 0.572 107 I N 1.257 121.877 120.570 0.083 0.000 2.118 107 I HA -0.307 3.863 4.170 0.000 0.000 0.241 107 I C 3.144 179.293 176.117 0.053 0.000 1.070 107 I CA 1.823 63.166 61.300 0.072 0.000 1.327 107 I CB -0.272 37.782 38.000 0.090 0.000 1.034 107 I HN 0.554 nan 8.210 nan 0.000 0.405 108 A N 0.081 122.942 122.820 0.068 0.000 1.908 108 A HA -0.291 4.029 4.320 0.000 0.000 0.218 108 A C 2.194 179.745 177.584 -0.054 0.000 1.181 108 A CA 1.914 53.939 52.037 -0.020 0.000 0.627 108 A CB -0.629 18.347 19.000 -0.039 0.000 0.818 108 A HN 0.426 nan 8.150 nan 0.000 0.445 109 Q N -0.574 119.232 119.800 0.009 0.000 2.079 109 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 109 Q C 2.292 178.298 176.000 0.009 0.000 0.974 109 Q CA 1.691 57.507 55.803 0.022 0.000 0.840 109 Q CB -0.229 28.543 28.738 0.057 0.000 0.898 109 Q HN 0.650 nan 8.270 nan 0.000 0.430 110 R N -0.056 120.454 120.500 0.016 0.000 2.073 110 R HA -0.069 4.272 4.340 0.000 0.000 0.234 110 R C 2.259 178.568 176.300 0.015 0.000 1.134 110 R CA 1.229 57.338 56.100 0.016 0.000 0.952 110 R CB -0.499 29.814 30.300 0.021 0.000 0.850 110 R HN 0.277 nan 8.270 nan 0.000 0.433 111 A N 0.373 123.201 122.820 0.013 0.000 1.877 111 A HA -0.171 4.149 4.320 0.000 0.000 0.216 111 A C 2.188 179.778 177.584 0.011 0.000 1.186 111 A CA 2.046 54.094 52.037 0.019 0.000 0.620 111 A CB -0.897 18.111 19.000 0.014 0.000 0.822 111 A HN 0.298 nan 8.150 nan 0.000 0.443 112 T N -0.449 114.093 114.554 -0.020 0.000 2.652 112 T HA -0.167 4.183 4.350 0.000 0.000 0.267 112 T C 2.083 176.783 174.700 0.001 0.000 1.039 112 T CA 1.546 63.630 62.100 -0.027 0.000 1.153 112 T CB -0.269 68.558 68.868 -0.068 0.000 0.863 112 T HN 0.475 nan 8.240 nan 0.000 0.428 113 R N 0.680 121.182 120.500 0.003 0.000 2.096 113 R HA -0.104 4.236 4.340 0.000 0.000 0.240 113 R C 2.799 179.106 176.300 0.012 0.000 1.139 113 R CA 1.518 57.622 56.100 0.008 0.000 0.952 113 R CB -0.571 29.733 30.300 0.008 0.000 0.854 113 R HN 0.402 nan 8.270 nan 0.000 0.436 114 A N 1.009 123.840 122.820 0.018 0.000 1.858 114 A HA -0.143 4.177 4.320 0.000 0.000 0.216 114 A C 2.211 179.820 177.584 0.042 0.000 1.190 114 A CA 1.209 53.259 52.037 0.021 0.000 0.617 114 A CB -0.586 18.432 19.000 0.030 0.000 0.827 114 A HN 0.194 nan 8.150 nan 0.000 0.443 115 L N -0.959 120.317 121.223 0.087 0.000 2.046 115 L HA -0.175 4.165 4.340 0.000 0.000 0.208 115 L C 2.806 179.756 176.870 0.134 0.000 1.077 115 L CA 1.052 55.995 54.840 0.172 0.000 0.747 115 L CB -0.462 41.699 42.059 0.169 0.000 0.896 115 L HN 0.251 nan 8.230 nan 0.000 0.432 116 R N 0.028 120.568 120.500 0.067 0.000 2.120 116 R HA -0.188 4.153 4.340 0.000 0.000 0.234 116 R C 2.037 178.349 176.300 0.021 0.000 1.123 116 R CA 1.310 57.438 56.100 0.046 0.000 0.975 116 R CB -0.495 29.818 30.300 0.023 0.000 0.866 116 R HN 0.527 nan 8.270 nan 0.000 0.446 117 E N 0.180 120.377 120.200 -0.004 0.000 2.046 117 E HA -0.153 4.197 4.350 0.000 0.000 0.190 117 E C 2.049 178.586 176.600 -0.105 0.000 0.982 117 E CA 0.613 56.988 56.400 -0.041 0.000 0.800 117 E CB 0.110 29.785 29.700 -0.043 0.000 0.756 117 E HN -0.095 nan 8.360 nan 0.000 0.449 118 R N -0.016 120.378 120.500 -0.175 0.000 2.062 118 R HA -0.010 4.330 4.340 0.000 0.000 0.229 118 R C 0.041 175.949 176.300 -0.653 0.000 1.128 118 R CA 1.097 56.912 56.100 -0.476 0.000 0.960 118 R CB -0.257 29.672 30.300 -0.619 0.000 0.855 118 R HN 0.121 nan 8.270 nan 0.000 0.432 119 F N 0.438 120.391 119.950 0.005 0.000 2.550 119 F HA 0.376 4.903 4.527 0.000 0.000 0.348 119 F C -1.651 174.154 175.800 0.010 0.000 1.219 119 F CA -2.364 55.642 58.000 0.011 0.000 1.203 119 F CB 1.776 40.789 39.000 0.023 0.000 1.436 119 F HN -0.026 nan 8.300 nan 0.000 0.541 120 P HA -0.153 nan 4.420 nan 0.000 0.221 120 P C 1.220 178.566 177.300 0.077 0.000 1.145 120 P CA 1.352 64.494 63.100 0.069 0.000 0.795 120 P CB 0.407 32.127 31.700 0.034 0.000 0.775 121 E N -1.038 119.220 120.200 0.098 0.000 2.442 121 E HA 0.041 4.391 4.350 0.000 0.000 0.195 121 E C 0.653 177.292 176.600 0.066 0.000 1.030 121 E CA -0.110 56.333 56.400 0.073 0.000 0.869 121 E CB -0.286 29.455 29.700 0.068 0.000 0.857 121 E HN 0.227 nan 8.360 nan 0.000 0.505 122 L N 1.281 122.559 121.223 0.093 0.000 2.319 122 L HA 0.322 4.662 4.340 0.000 0.000 0.280 122 L C 0.455 177.342 176.870 0.028 0.000 1.099 122 L CA -0.141 54.733 54.840 0.056 0.000 0.828 122 L CB 1.133 43.233 42.059 0.067 0.000 1.150 122 L HN -0.069 nan 8.230 nan 0.000 0.442 123 G N 6.465 115.261 108.800 -0.007 0.000 2.365 123 G HA2 0.412 4.372 3.960 0.000 0.000 0.249 123 G HA3 0.412 4.372 3.960 0.000 0.000 0.249 123 G C -0.438 174.428 174.900 -0.055 0.000 1.288 123 G CA -0.469 44.611 45.100 -0.034 0.000 0.887 123 G HN 0.522 nan 8.290 nan 0.000 0.524 124 I N 3.277 123.810 120.570 -0.061 0.000 2.382 124 I HA 0.325 4.495 4.170 0.000 0.000 0.286 124 I C -0.081 175.961 176.117 -0.126 0.000 1.002 124 I CA -0.921 60.326 61.300 -0.089 0.000 1.135 124 I CB 1.494 39.455 38.000 -0.065 0.000 1.288 124 I HN 0.317 nan 8.210 nan 0.000 0.448 125 I N 6.063 126.531 120.570 -0.169 0.000 2.359 125 I HA 0.207 4.377 4.170 0.000 0.000 0.284 125 I C 0.665 176.639 176.117 -0.239 0.000 1.018 125 I CA -0.403 60.785 61.300 -0.187 0.000 1.173 125 I CB 1.566 39.444 38.000 -0.205 0.000 1.326 125 I HN 0.573 nan 8.210 nan 0.000 0.462 126 T N 0.467 114.887 114.554 -0.222 0.000 2.913 126 T HA 0.279 4.629 4.350 0.000 0.000 0.287 126 T C -0.368 174.224 174.700 -0.180 0.000 1.008 126 T CA -0.789 61.118 62.100 -0.321 0.000 1.067 126 T CB 1.902 70.406 68.868 -0.608 0.000 0.996 126 T HN 0.410 nan 8.240 nan 0.000 0.513 127 D N 1.102 121.390 120.400 -0.187 0.000 2.317 127 D HA 0.338 4.978 4.640 0.000 0.000 0.234 127 D C -0.803 175.611 176.300 0.189 0.000 1.112 127 D CA -0.513 53.468 54.000 -0.031 0.000 0.840 127 D CB 0.738 41.491 40.800 -0.080 0.000 1.078 127 D HN 0.382 nan 8.370 nan 0.000 0.486 128 V N 3.495 123.495 119.914 0.143 0.000 2.304 128 V HA 0.753 4.873 4.120 0.000 0.000 0.269 128 V C 0.090 176.220 176.094 0.060 0.000 1.036 128 V CA -0.251 62.122 62.300 0.122 0.000 0.840 128 V CB 0.071 31.928 31.823 0.057 0.000 1.036 128 V HN 0.770 nan 8.190 nan 0.000 0.466 129 A N 4.403 127.298 122.820 0.124 0.000 2.594 129 A HA 0.693 5.013 4.320 0.000 0.000 0.296 129 A C -0.191 177.522 177.584 0.215 0.000 1.056 129 A CA -0.496 51.597 52.037 0.094 0.000 0.693 129 A CB 1.251 20.286 19.000 0.057 0.000 1.278 129 A HN 0.560 nan 8.150 nan 0.000 0.408 130 L N 0.934 122.237 121.223 0.135 0.000 2.513 130 L HA 0.070 4.410 4.340 0.000 0.000 0.222 130 L C 1.967 178.923 176.870 0.143 0.000 1.096 130 L CA 0.939 55.906 54.840 0.211 0.000 0.857 130 L CB -0.210 41.908 42.059 0.099 0.000 1.026 130 L HN 0.978 nan 8.230 nan 0.000 0.469 131 D N 0.883 121.302 120.400 0.031 0.000 2.219 131 D HA -0.140 4.500 4.640 0.000 0.000 0.205 131 D C -0.942 175.264 176.300 -0.157 0.000 0.970 131 D CA 0.667 54.649 54.000 -0.031 0.000 0.851 131 D CB -1.182 39.617 40.800 -0.003 0.000 0.943 131 D HN 0.265 nan 8.370 nan 0.000 0.488 132 P HA 0.021 nan 4.420 nan 0.000 0.234 132 P C 0.393 177.196 177.300 -0.828 0.000 1.167 132 P CA 0.686 63.368 63.100 -0.696 0.000 0.763 132 P CB -0.243 30.795 31.700 -1.104 0.000 0.835 133 F N -2.128 117.796 119.950 -0.044 0.000 2.784 133 F HA 0.150 4.677 4.527 0.000 0.000 0.323 133 F C 1.171 176.893 175.800 -0.131 0.000 1.085 133 F CA -0.208 57.745 58.000 -0.079 0.000 1.196 133 F CB -0.890 38.063 39.000 -0.078 0.000 1.053 133 F HN -0.272 nan 8.300 nan 0.000 0.578 134 T N -2.295 112.215 114.554 -0.072 0.000 2.909 134 T HA 0.212 4.562 4.350 0.000 0.000 0.289 134 T C 1.236 175.733 174.700 -0.338 0.000 1.005 134 T CA -0.154 61.760 62.100 -0.310 0.000 1.084 134 T CB 1.651 70.163 68.868 -0.593 0.000 0.975 134 T HN 0.053 nan 8.240 nan 0.000 0.509 135 T N 1.615 115.961 114.554 -0.347 0.000 2.720 135 T HA -0.165 4.185 4.350 0.000 0.000 0.268 135 T C 1.501 176.120 174.700 -0.135 0.000 1.037 135 T CA 2.144 64.139 62.100 -0.174 0.000 1.144 135 T CB -0.600 68.223 68.868 -0.074 0.000 0.864 135 T HN 1.004 nan 8.240 nan 0.000 0.444 136 H N -0.155 118.921 119.070 0.011 0.000 2.548 136 H HA 0.486 5.043 4.556 0.000 0.000 0.265 136 H C 1.692 177.026 175.328 0.010 0.000 0.969 136 H CA 0.014 56.069 56.048 0.011 0.000 1.155 136 H CB -0.674 29.098 29.762 0.016 0.000 1.394 136 H HN 0.351 nan 8.280 nan 0.000 0.570 137 G N 0.125 108.907 108.800 -0.030 0.000 2.175 137 G HA2 -0.338 3.622 3.960 0.000 0.000 0.265 137 G HA3 -0.338 3.622 3.960 0.000 0.000 0.265 137 G C 0.166 175.143 174.900 0.129 0.000 0.979 137 G CA 0.433 45.546 45.100 0.023 0.000 0.663 137 G HN 0.474 nan 8.290 nan 0.000 0.533 138 Q N 0.568 120.580 119.800 0.354 0.000 2.368 138 Q HA 0.241 4.582 4.340 0.000 0.000 0.237 138 Q C 0.362 176.457 176.000 0.158 0.000 0.987 138 Q CA -0.216 55.751 55.803 0.273 0.000 0.896 138 Q CB 0.521 29.385 28.738 0.209 0.000 1.241 138 Q HN 0.443 nan 8.270 nan 0.000 0.485 139 D N 0.944 121.377 120.400 0.054 0.000 3.008 139 D HA 0.265 4.905 4.640 0.000 0.000 0.242 139 D C 0.450 176.635 176.300 -0.192 0.000 1.222 139 D CA 0.204 54.150 54.000 -0.089 0.000 0.883 139 D CB 0.056 40.761 40.800 -0.159 0.000 1.110 139 D HN 0.601 nan 8.370 nan 0.000 0.455 140 G N 0.077 108.848 108.800 -0.049 0.000 2.343 140 G HA2 0.063 4.023 3.960 0.000 0.000 0.289 140 G HA3 0.063 4.023 3.960 0.000 0.000 0.289 140 G C -1.339 173.593 174.900 0.054 0.000 1.295 140 G CA -0.938 44.127 45.100 -0.058 0.000 0.869 140 G HN 0.041 nan 8.290 nan 0.000 0.522 141 I N 1.379 121.957 120.570 0.014 0.000 2.416 141 I HA 0.343 4.514 4.170 0.000 0.000 0.288 141 I C 0.682 176.786 176.117 -0.022 0.000 1.051 141 I CA -0.291 61.040 61.300 0.051 0.000 1.375 141 I CB 0.512 38.533 38.000 0.035 0.000 1.407 141 I HN 0.326 nan 8.210 nan 0.000 0.516 142 L N 5.659 126.854 121.223 -0.045 0.000 2.350 142 L HA 0.256 4.596 4.340 0.000 0.000 0.275 142 L C 0.437 177.295 176.870 -0.019 0.000 1.099 142 L CA -0.861 53.917 54.840 -0.102 0.000 0.808 142 L CB 0.929 42.836 42.059 -0.254 0.000 1.149 142 L HN 0.591 nan 8.230 nan 0.000 0.442 143 D N 0.060 120.475 120.400 0.026 0.000 2.478 143 D HA 0.021 4.661 4.640 0.000 0.000 0.269 143 D C 0.489 176.810 176.300 0.035 0.000 1.232 143 D CA -0.527 53.505 54.000 0.053 0.000 1.059 143 D CB 0.553 41.415 40.800 0.103 0.000 1.104 143 D HN 0.375 nan 8.370 nan 0.000 0.566 144 D N -0.695 119.725 120.400 0.034 0.000 2.158 144 D HA -0.149 4.491 4.640 0.000 0.000 0.197 144 D C 0.807 177.122 176.300 0.025 0.000 0.995 144 D CA 1.217 55.231 54.000 0.024 0.000 0.846 144 D CB -0.147 40.665 40.800 0.020 0.000 0.941 144 D HN 0.443 nan 8.370 nan 0.000 0.456 145 D N -0.820 119.604 120.400 0.041 0.000 2.349 145 D HA 0.117 4.757 4.640 0.000 0.000 0.224 145 D C 1.523 177.858 176.300 0.058 0.000 1.029 145 D CA 0.768 54.794 54.000 0.044 0.000 0.879 145 D CB 0.274 41.099 40.800 0.043 0.000 0.906 145 D HN 0.285 nan 8.370 nan 0.000 0.528 146 G N 0.758 109.586 108.800 0.046 0.000 2.136 146 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 146 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 146 G C -0.015 174.922 174.900 0.062 0.000 0.989 146 G CA 0.063 45.171 45.100 0.014 0.000 0.682 146 G HN 0.437 nan 8.290 nan 0.000 0.522 147 Y N 0.828 121.117 120.300 -0.018 0.000 2.299 147 Y HA 0.512 5.062 4.550 0.000 0.000 0.326 147 Y C 0.647 176.545 175.900 -0.003 0.000 1.164 147 Y CA -0.694 57.413 58.100 0.011 0.000 1.234 147 Y CB 1.304 39.775 38.460 0.018 0.000 1.219 147 Y HN 0.172 nan 8.280 nan 0.000 0.497 148 V N 8.327 127.870 119.914 -0.617 0.000 2.415 148 V HA 0.020 4.141 4.120 0.000 0.000 0.267 148 V C 0.208 175.941 176.094 -0.602 0.000 1.042 148 V CA -0.319 61.663 62.300 -0.530 0.000 1.000 148 V CB -0.216 31.299 31.823 -0.515 0.000 1.015 148 V HN 0.626 nan 8.190 nan 0.000 0.478 149 L N 4.703 125.791 121.223 -0.225 0.000 2.477 149 L HA 0.110 4.450 4.340 0.000 0.000 0.272 149 L C 1.557 178.372 176.870 -0.093 0.000 1.157 149 L CA 0.159 54.963 54.840 -0.061 0.000 0.889 149 L CB 0.073 42.137 42.059 0.009 0.000 1.158 149 L HN 0.641 nan 8.230 nan 0.000 0.473 150 N N 1.641 120.321 118.700 -0.034 0.000 2.051 150 N HA -0.181 4.559 4.740 0.000 0.000 0.192 150 N C 1.162 176.651 175.510 -0.035 0.000 1.049 150 N CA 1.713 54.736 53.050 -0.046 0.000 0.845 150 N CB 0.231 38.725 38.487 0.012 0.000 1.031 150 N HN 0.622 nan 8.380 nan 0.000 0.425 151 D N -0.774 119.623 120.400 -0.006 0.000 2.162 151 D HA -0.022 4.618 4.640 0.000 0.000 0.203 151 D C 2.003 178.294 176.300 -0.014 0.000 0.967 151 D CA 0.391 54.386 54.000 -0.008 0.000 0.840 151 D CB -0.289 40.514 40.800 0.004 0.000 0.972 151 D HN 0.071 nan 8.370 nan 0.000 0.482 152 V N 0.734 120.642 119.914 -0.009 0.000 2.343 152 V HA -0.205 3.915 4.120 0.000 0.000 0.247 152 V C 2.380 178.464 176.094 -0.016 0.000 1.051 152 V CA 1.588 63.883 62.300 -0.008 0.000 1.036 152 V CB -0.411 31.414 31.823 0.004 0.000 0.654 152 V HN 0.146 nan 8.190 nan 0.000 0.451 153 S N -0.134 115.546 115.700 -0.033 0.000 2.368 153 S HA -0.121 4.349 4.470 0.000 0.000 0.225 153 S C 1.878 176.455 174.600 -0.039 0.000 1.030 153 S CA 1.573 59.747 58.200 -0.043 0.000 0.999 153 S CB -0.335 62.810 63.200 -0.091 0.000 0.844 153 S HN 0.507 nan 8.310 nan 0.000 0.459 154 I N 2.008 122.552 120.570 -0.044 0.000 2.208 154 I HA -0.243 3.928 4.170 0.000 0.000 0.245 154 I C 2.015 178.108 176.117 -0.039 0.000 1.097 154 I CA 1.214 62.489 61.300 -0.041 0.000 1.363 154 I CB -0.513 37.466 38.000 -0.036 0.000 1.051 154 I HN 0.192 nan 8.210 nan 0.000 0.413 155 D N 0.480 120.858 120.400 -0.037 0.000 2.158 155 D HA -0.156 4.485 4.640 0.000 0.000 0.197 155 D C 2.299 178.562 176.300 -0.062 0.000 0.995 155 D CA 1.302 55.273 54.000 -0.049 0.000 0.846 155 D CB -0.273 40.502 40.800 -0.043 0.000 0.941 155 D HN 0.221 nan 8.370 nan 0.000 0.456 156 V N 0.916 120.815 119.914 -0.026 0.000 2.379 156 V HA -0.164 3.956 4.120 0.000 0.000 0.245 156 V C 2.681 178.774 176.094 -0.001 0.000 1.044 156 V CA 0.853 63.163 62.300 0.017 0.000 1.036 156 V CB -0.446 31.426 31.823 0.081 0.000 0.664 156 V HN 0.158 nan 8.190 nan 0.000 0.453 157 L N -0.284 120.925 121.223 -0.022 0.000 2.042 157 L HA -0.170 4.170 4.340 0.000 0.000 0.210 157 L C 2.509 179.335 176.870 -0.074 0.000 1.076 157 L CA 1.175 55.990 54.840 -0.041 0.000 0.749 157 L CB -0.716 41.320 42.059 -0.039 0.000 0.893 157 L HN 0.189 nan 8.230 nan 0.000 0.432 158 V N -0.123 119.747 119.914 -0.074 0.000 2.295 158 V HA -0.292 3.828 4.120 0.000 0.000 0.246 158 V C 2.629 178.651 176.094 -0.119 0.000 1.049 158 V CA 1.828 64.077 62.300 -0.085 0.000 1.024 158 V CB -0.588 31.191 31.823 -0.073 0.000 0.648 158 V HN 0.419 nan 8.190 nan 0.000 0.447 159 R N -0.362 120.045 120.500 -0.156 0.000 2.105 159 R HA -0.234 4.106 4.340 0.000 0.000 0.239 159 R C 2.410 178.618 176.300 -0.153 0.000 1.135 159 R CA 1.847 57.812 56.100 -0.225 0.000 0.967 159 R CB -0.392 29.607 30.300 -0.503 0.000 0.861 159 R HN 0.627 nan 8.270 nan 0.000 0.442 160 Q N 0.651 120.377 119.800 -0.124 0.000 2.050 160 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 160 Q C 2.119 177.803 176.000 -0.527 0.000 0.980 160 Q CA 1.721 57.362 55.803 -0.270 0.000 0.840 160 Q CB -0.129 28.464 28.738 -0.242 0.000 0.898 160 Q HN 0.370 nan 8.270 nan 0.000 0.424 161 A N 0.942 123.558 122.820 -0.341 0.000 1.908 161 A HA -0.189 4.131 4.320 0.000 0.000 0.218 161 A C 2.092 179.549 177.584 -0.212 0.000 1.181 161 A CA 1.446 53.327 52.037 -0.260 0.000 0.627 161 A CB -0.820 18.108 19.000 -0.120 0.000 0.818 161 A HN 0.480 nan 8.150 nan 0.000 0.445 162 L N 0.311 121.430 121.223 -0.173 0.000 2.046 162 L HA -0.199 4.141 4.340 0.000 0.000 0.208 162 L C 3.066 179.855 176.870 -0.135 0.000 1.077 162 L CA 1.634 56.392 54.840 -0.137 0.000 0.747 162 L CB -0.490 41.531 42.059 -0.063 0.000 0.896 162 L HN 0.649 nan 8.230 nan 0.000 0.432 163 S N -1.396 114.227 115.700 -0.127 0.000 2.382 163 S HA -0.228 4.242 4.470 0.000 0.000 0.228 163 S C 1.752 176.361 174.600 0.017 0.000 1.027 163 S CA 1.141 59.309 58.200 -0.053 0.000 0.991 163 S CB -0.720 62.465 63.200 -0.025 0.000 0.823 163 S HN 0.545 nan 8.310 nan 0.000 0.469 164 H N 1.343 120.362 119.070 -0.085 0.000 2.357 164 H HA 0.173 4.730 4.556 0.000 0.000 0.301 164 H C 2.710 177.955 175.328 -0.137 0.000 1.082 164 H CA 0.712 56.705 56.048 -0.092 0.000 1.342 164 H CB -0.282 29.430 29.762 -0.083 0.000 1.389 164 H HN 0.590 nan 8.280 nan 0.000 0.511 165 A N 1.446 124.196 122.820 -0.116 0.000 1.908 165 A HA -0.247 4.073 4.320 0.000 0.000 0.218 165 A C 2.080 179.519 177.584 -0.242 0.000 1.181 165 A CA 1.963 53.801 52.037 -0.332 0.000 0.627 165 A CB -0.426 18.035 19.000 -0.898 0.000 0.818 165 A HN 0.472 nan 8.150 nan 0.000 0.445 166 E N -0.452 119.651 120.200 -0.162 0.000 2.153 166 E HA -0.066 4.284 4.350 0.000 0.000 0.194 166 E C 2.098 178.705 176.600 0.012 0.000 0.988 166 E CA 0.885 57.283 56.400 -0.003 0.000 0.811 166 E CB -0.255 29.463 29.700 0.031 0.000 0.746 166 E HN 0.631 nan 8.360 nan 0.000 0.466 167 A N 0.010 122.834 122.820 0.007 0.000 2.168 167 A HA 0.140 4.460 4.320 0.000 0.000 0.215 167 A C 1.805 179.390 177.584 0.002 0.000 1.152 167 A CA 1.105 53.150 52.037 0.013 0.000 0.716 167 A CB -0.246 18.767 19.000 0.022 0.000 0.794 167 A HN 0.372 nan 8.150 nan 0.000 0.465 168 G N -2.481 106.314 108.800 -0.008 0.000 2.184 168 G HA2 0.166 4.126 3.960 0.000 0.000 0.206 168 G HA3 0.166 4.126 3.960 0.000 0.000 0.206 168 G C 0.380 175.268 174.900 -0.019 0.000 0.995 168 G CA 0.076 45.173 45.100 -0.006 0.000 0.651 168 G HN 1.557 nan 8.290 nan 0.000 0.511 169 A N 0.040 122.839 122.820 -0.035 0.000 2.548 169 A HA 0.512 4.832 4.320 0.000 0.000 0.247 169 A C 1.339 178.896 177.584 -0.044 0.000 1.067 169 A CA 1.459 53.465 52.037 -0.051 0.000 0.757 169 A CB 0.224 19.184 19.000 -0.066 0.000 0.996 169 A HN 0.547 nan 8.150 nan 0.000 0.504 170 Q N 1.188 120.963 119.800 -0.042 0.000 2.230 170 Q HA 0.096 4.436 4.340 0.000 0.000 0.202 170 Q C -0.048 175.922 176.000 -0.050 0.000 0.963 170 Q CA 1.108 56.890 55.803 -0.036 0.000 0.866 170 Q CB 0.025 28.745 28.738 -0.030 0.000 0.931 170 Q HN 0.561 nan 8.270 nan 0.000 0.452 171 V N 0.758 120.630 119.914 -0.070 0.000 2.638 171 V HA 0.476 4.596 4.120 0.000 0.000 0.306 171 V C -0.632 175.422 176.094 -0.068 0.000 1.052 171 V CA -1.215 61.035 62.300 -0.084 0.000 0.885 171 V CB 1.857 33.602 31.823 -0.131 0.000 0.999 171 V HN 0.026 nan 8.190 nan 0.000 0.424 172 V N 1.279 121.171 119.914 -0.037 0.000 2.483 172 V HA 0.995 5.115 4.120 0.000 0.000 0.295 172 V C 0.159 176.260 176.094 0.011 0.000 1.035 172 V CA -0.575 61.732 62.300 0.012 0.000 0.896 172 V CB 1.573 33.430 31.823 0.057 0.000 0.986 172 V HN 1.218 nan 8.190 nan 0.000 0.447 173 A N 5.481 128.334 122.820 0.054 0.000 2.536 173 A HA 0.813 5.133 4.320 0.000 0.000 0.329 173 A C -2.790 174.901 177.584 0.178 0.000 1.321 173 A CA -1.725 50.397 52.037 0.142 0.000 0.804 173 A CB 0.648 19.770 19.000 0.204 0.000 1.126 173 A HN 0.757 nan 8.150 nan 0.000 0.480 174 P HA 0.102 nan 4.420 nan 0.000 0.274 174 P C 0.878 178.156 177.300 -0.035 0.000 1.291 174 P CA 0.237 63.361 63.100 0.040 0.000 0.815 174 P CB 1.074 32.790 31.700 0.027 0.000 0.897 175 S N 0.799 116.306 115.700 -0.320 0.000 2.517 175 S HA 0.103 4.573 4.470 0.000 0.000 0.214 175 S C 0.531 174.888 174.600 -0.404 0.000 0.991 175 S CA -0.052 57.646 58.200 -0.837 0.000 0.906 175 S CB -0.259 62.204 63.200 -1.229 0.000 0.789 175 S HN 0.183 nan 8.310 nan 0.000 0.513 176 D N 2.290 122.562 120.400 -0.213 0.000 2.264 176 D HA 0.272 4.912 4.640 0.000 0.000 0.250 176 D C 0.004 176.237 176.300 -0.113 0.000 1.113 176 D CA -0.059 53.845 54.000 -0.160 0.000 0.871 176 D CB 0.954 41.656 40.800 -0.163 0.000 1.167 176 D HN 0.143 nan 8.370 nan 0.000 0.447 177 M N 3.024 122.597 119.600 -0.046 0.000 3.706 177 M HA 0.104 4.584 4.480 0.000 0.000 0.204 177 M C -0.508 175.780 176.300 -0.020 0.000 1.455 177 M CA 0.016 55.329 55.300 0.021 0.000 1.659 177 M CB -0.529 32.149 32.600 0.131 0.000 1.076 177 M HN 0.125 nan 8.290 nan 0.000 0.577 178 M N 0.517 120.072 119.600 -0.075 0.000 2.180 178 M HA 0.222 4.702 4.480 0.000 0.000 0.358 178 M C 0.040 176.324 176.300 -0.025 0.000 1.233 178 M CA -0.446 54.808 55.300 -0.077 0.000 1.114 178 M CB 0.469 33.009 32.600 -0.101 0.000 1.594 178 M HN 0.192 nan 8.290 nan 0.000 0.467 179 D N 1.752 122.149 120.400 -0.005 0.000 2.414 179 D HA 0.290 4.930 4.640 0.000 0.000 0.242 179 D C 1.319 177.619 176.300 0.001 0.000 1.129 179 D CA 0.922 54.927 54.000 0.008 0.000 0.885 179 D CB 0.693 41.508 40.800 0.024 0.000 1.198 179 D HN 0.936 nan 8.370 nan 0.000 0.437 180 G N 2.411 111.212 108.800 0.002 0.000 2.168 180 G HA2 -0.403 3.557 3.960 0.000 0.000 0.263 180 G HA3 -0.403 3.557 3.960 0.000 0.000 0.263 180 G C 1.230 176.126 174.900 -0.008 0.000 0.977 180 G CA 0.947 46.046 45.100 -0.001 0.000 0.659 180 G HN 0.660 nan 8.290 nan 0.000 0.533 181 R N -0.166 120.326 120.500 -0.012 0.000 2.148 181 R HA 0.131 4.472 4.340 0.000 0.000 0.223 181 R C 2.217 178.508 176.300 -0.014 0.000 1.088 181 R CA 1.360 57.449 56.100 -0.018 0.000 0.985 181 R CB -0.301 29.983 30.300 -0.027 0.000 0.880 181 R HN 0.366 nan 8.270 nan 0.000 0.451 182 I N 2.020 122.584 120.570 -0.009 0.000 2.179 182 I HA -0.108 4.062 4.170 0.000 0.000 0.242 182 I C 2.607 178.719 176.117 -0.009 0.000 1.088 182 I CA 1.700 62.996 61.300 -0.007 0.000 1.357 182 I CB -1.655 36.340 38.000 -0.008 0.000 1.051 182 I HN 0.410 nan 8.210 nan 0.000 0.409 183 G N 0.645 109.440 108.800 -0.008 0.000 2.421 183 G HA2 -0.200 3.761 3.960 0.000 0.000 0.216 183 G HA3 -0.200 3.761 3.960 0.000 0.000 0.216 183 G C 1.864 176.759 174.900 -0.008 0.000 1.171 183 G CA 1.059 46.155 45.100 -0.006 0.000 0.775 183 G HN 0.490 nan 8.290 nan 0.000 0.543 184 A N 0.561 123.374 122.820 -0.012 0.000 1.902 184 A HA 0.068 4.388 4.320 0.000 0.000 0.217 184 A C 2.412 179.985 177.584 -0.018 0.000 1.181 184 A CA 1.313 53.340 52.037 -0.016 0.000 0.623 184 A CB -0.327 18.660 19.000 -0.021 0.000 0.818 184 A HN 0.381 nan 8.150 nan 0.000 0.443 185 I N -1.053 119.506 120.570 -0.019 0.000 2.202 185 I HA -0.215 3.955 4.170 0.000 0.000 0.242 185 I C 2.642 178.753 176.117 -0.010 0.000 1.091 185 I CA 1.638 62.926 61.300 -0.020 0.000 1.368 185 I CB -0.222 37.765 38.000 -0.023 0.000 1.058 185 I HN 0.321 nan 8.210 nan 0.000 0.410 186 R N 1.434 121.931 120.500 -0.006 0.000 2.083 186 R HA -0.231 4.109 4.340 0.000 0.000 0.237 186 R C 2.103 178.407 176.300 0.005 0.000 1.137 186 R CA 1.958 58.059 56.100 0.001 0.000 0.951 186 R CB -0.617 29.683 30.300 -0.001 0.000 0.851 186 R HN 0.393 nan 8.270 nan 0.000 0.434 187 E N -0.534 119.666 120.200 -0.000 0.000 2.058 187 E HA -0.235 4.115 4.350 0.000 0.000 0.194 187 E C 1.776 178.376 176.600 0.001 0.000 0.997 187 E CA 1.509 57.908 56.400 -0.001 0.000 0.801 187 E CB -0.260 29.436 29.700 -0.006 0.000 0.746 187 E HN 0.481 nan 8.360 nan 0.000 0.450 188 A N 1.018 123.837 122.820 -0.002 0.000 1.883 188 A HA -0.180 4.140 4.320 0.000 0.000 0.217 188 A C 2.237 179.843 177.584 0.037 0.000 1.186 188 A CA 1.331 53.370 52.037 0.003 0.000 0.624 188 A CB -0.738 18.254 19.000 -0.013 0.000 0.822 188 A HN 0.301 nan 8.150 nan 0.000 0.444 189 L N -0.670 120.583 121.223 0.050 0.000 2.012 189 L HA -0.204 4.136 4.340 0.000 0.000 0.210 189 L C 2.754 179.673 176.870 0.082 0.000 1.073 189 L CA 1.470 56.377 54.840 0.113 0.000 0.748 189 L CB -0.637 41.468 42.059 0.077 0.000 0.891 189 L HN 0.371 nan 8.230 nan 0.000 0.431 190 E N 0.009 120.230 120.200 0.035 0.000 2.058 190 E HA -0.176 4.174 4.350 0.000 0.000 0.194 190 E C 2.367 178.960 176.600 -0.012 0.000 0.997 190 E CA 1.588 57.994 56.400 0.010 0.000 0.801 190 E CB -0.246 29.457 29.700 0.005 0.000 0.746 190 E HN 0.386 nan 8.360 nan 0.000 0.450 191 S N 0.779 116.473 115.700 -0.010 0.000 2.399 191 S HA -0.096 4.374 4.470 0.000 0.000 0.231 191 S C 1.928 176.500 174.600 -0.046 0.000 1.022 191 S CA 0.976 59.161 58.200 -0.024 0.000 0.983 191 S CB -0.062 63.127 63.200 -0.019 0.000 0.803 191 S HN 0.372 nan 8.310 nan 0.000 0.480 192 A N 0.272 123.062 122.820 -0.049 0.000 2.238 192 A HA 0.470 4.790 4.320 0.000 0.000 0.208 192 A C 1.682 179.087 177.584 -0.299 0.000 1.177 192 A CA 0.849 52.811 52.037 -0.124 0.000 0.804 192 A CB -0.768 18.218 19.000 -0.023 0.000 0.823 192 A HN 0.882 nan 8.150 nan 0.000 0.482 193 G N -1.196 107.481 108.800 -0.207 0.000 2.143 193 G HA2 -0.228 3.732 3.960 0.000 0.000 0.249 193 G HA3 -0.228 3.732 3.960 0.000 0.000 0.249 193 G C 0.094 174.853 174.900 -0.234 0.000 0.981 193 G CA 0.277 45.253 45.100 -0.207 0.000 0.665 193 G HN 0.680 nan 8.290 nan 0.000 0.528 194 H N 1.456 120.519 119.070 -0.011 0.000 2.799 194 H HA 0.286 4.842 4.556 0.000 0.000 0.225 194 H C 1.761 177.084 175.328 -0.009 0.000 1.904 194 H CA 0.733 56.776 56.048 -0.009 0.000 1.344 194 H CB -0.140 29.616 29.762 -0.009 0.000 1.744 194 H HN 0.272 nan 8.280 nan 0.000 0.542 195 T N 0.205 114.794 114.554 0.059 0.000 2.833 195 T HA -0.120 4.230 4.350 0.000 0.000 0.269 195 T C 1.569 176.292 174.700 0.037 0.000 1.054 195 T CA 1.059 63.179 62.100 0.033 0.000 1.135 195 T CB 0.245 69.119 68.868 0.011 0.000 0.869 195 T HN 0.496 nan 8.240 nan 0.000 0.466 196 N N 0.608 119.335 118.700 0.046 0.000 2.184 196 N HA 0.153 4.893 4.740 0.000 0.000 0.206 196 N C -0.351 175.174 175.510 0.025 0.000 1.151 196 N CA 0.011 53.079 53.050 0.030 0.000 0.878 196 N CB 0.742 39.245 38.487 0.026 0.000 1.014 196 N HN 0.206 nan 8.380 nan 0.000 0.512 197 V N 2.514 122.450 119.914 0.037 0.000 2.446 197 V HA 0.063 4.183 4.120 0.000 0.000 0.276 197 V C 0.836 176.926 176.094 -0.007 0.000 1.030 197 V CA -0.141 62.164 62.300 0.007 0.000 1.033 197 V CB 0.031 31.850 31.823 -0.008 0.000 0.993 197 V HN 0.046 nan 8.190 nan 0.000 0.477 198 R N 3.344 123.829 120.500 -0.026 0.000 2.594 198 R HA 0.460 4.800 4.340 0.000 0.000 0.272 198 R C -0.667 175.603 176.300 -0.049 0.000 1.074 198 R CA -0.150 55.925 56.100 -0.042 0.000 1.105 198 R CB 0.874 31.135 30.300 -0.065 0.000 1.008 198 R HN 0.539 nan 8.270 nan 0.000 0.472 199 V N 4.055 123.939 119.914 -0.050 0.000 2.378 199 V HA 0.276 4.396 4.120 0.000 0.000 0.288 199 V C -0.333 175.715 176.094 -0.075 0.000 1.016 199 V CA -0.564 61.709 62.300 -0.045 0.000 0.840 199 V CB 1.479 33.289 31.823 -0.022 0.000 0.994 199 V HN 0.717 nan 8.190 nan 0.000 0.431 200 M N 5.489 125.032 119.600 -0.096 0.000 2.080 200 M HA 0.668 5.148 4.480 0.000 0.000 0.350 200 M C 0.168 176.438 176.300 -0.050 0.000 1.143 200 M CA -0.422 54.782 55.300 -0.160 0.000 1.064 200 M CB 0.641 33.063 32.600 -0.296 0.000 1.429 200 M HN 0.723 nan 8.290 nan 0.000 0.418 201 A N 4.383 127.184 122.820 -0.031 0.000 2.409 201 A HA 0.298 4.618 4.320 0.000 0.000 0.262 201 A C -1.216 176.411 177.584 0.073 0.000 1.113 201 A CA -0.203 51.863 52.037 0.048 0.000 0.790 201 A CB -0.047 18.959 19.000 0.010 0.000 1.046 201 A HN 0.787 nan 8.150 nan 0.000 0.496 202 Y N 3.046 123.339 120.300 -0.012 0.000 2.620 202 Y HA 0.137 4.687 4.550 0.000 0.000 0.352 202 Y C 1.528 177.419 175.900 -0.015 0.000 1.140 202 Y CA 0.332 58.434 58.100 0.004 0.000 1.529 202 Y CB 0.377 38.841 38.460 0.006 0.000 1.321 202 Y HN 0.738 nan 8.280 nan 0.000 0.501 203 S N 1.884 117.630 115.700 0.076 0.000 2.371 203 S HA 0.130 4.601 4.470 0.000 0.000 0.219 203 S C 1.084 175.680 174.600 -0.006 0.000 1.040 203 S CA 0.584 58.797 58.200 0.020 0.000 0.958 203 S CB 0.123 63.309 63.200 -0.024 0.000 0.860 203 S HN 0.558 nan 8.310 nan 0.000 0.487 204 A N 1.852 124.668 122.820 -0.007 0.000 2.801 204 A HA 0.492 4.812 4.320 0.000 0.000 0.344 204 A C -0.199 177.314 177.584 -0.119 0.000 1.322 204 A CA -0.416 51.563 52.037 -0.096 0.000 0.913 204 A CB -0.001 19.014 19.000 0.025 0.000 1.140 204 A HN 0.226 nan 8.150 nan 0.000 0.487 205 K N 2.126 122.438 120.400 -0.147 0.000 2.293 205 K HA 0.515 4.835 4.320 0.000 0.000 0.267 205 K C -1.489 175.012 176.600 -0.165 0.000 1.010 205 K CA -0.376 55.893 56.287 -0.030 0.000 0.875 205 K CB 0.650 33.206 32.500 0.094 0.000 1.106 205 K HN 0.534 nan 8.250 nan 0.000 0.450 206 Y N 1.086 121.355 120.300 -0.051 0.000 2.335 206 Y HA 0.314 4.864 4.550 0.000 0.000 0.323 206 Y C 0.617 176.542 175.900 0.043 0.000 1.224 206 Y CA -0.685 57.359 58.100 -0.093 0.000 1.241 206 Y CB 1.609 39.837 38.460 -0.386 0.000 1.235 206 Y HN 0.645 nan 8.280 nan 0.000 0.492 207 A N 2.327 125.249 122.820 0.170 0.000 2.906 207 A HA 0.337 4.657 4.320 0.000 0.000 0.289 207 A C 0.190 177.813 177.584 0.065 0.000 1.675 207 A CA 0.064 52.166 52.037 0.108 0.000 1.372 207 A CB -0.853 18.167 19.000 0.034 0.000 1.091 207 A HN 0.483 nan 8.150 nan 0.000 0.579 208 S N 1.060 116.721 115.700 -0.064 0.000 2.537 208 S HA 0.590 5.060 4.470 0.000 0.000 0.301 208 S C 1.100 175.523 174.600 -0.295 0.000 1.092 208 S CA 0.026 58.085 58.200 -0.235 0.000 1.048 208 S CB 1.462 64.336 63.200 -0.544 0.000 1.053 208 S HN 1.089 nan 8.310 nan 0.000 0.501 209 A N 3.156 125.828 122.820 -0.247 0.000 2.167 209 A HA 0.152 4.472 4.320 0.000 0.000 0.214 209 A C 0.950 178.351 177.584 -0.304 0.000 1.151 209 A CA 0.692 52.570 52.037 -0.265 0.000 0.735 209 A CB -0.654 18.164 19.000 -0.304 0.000 0.802 209 A HN 0.886 nan 8.150 nan 0.000 0.467 210 Y N -1.693 118.475 120.300 -0.219 0.000 2.616 210 Y HA -0.085 4.465 4.550 0.000 0.000 0.296 210 Y C 1.207 177.098 175.900 -0.014 0.000 1.154 210 Y CA 0.650 58.687 58.100 -0.105 0.000 1.325 210 Y CB -0.377 38.051 38.460 -0.053 0.000 1.007 210 Y HN 0.470 nan 8.280 nan 0.000 0.542 211 Y N -1.229 119.151 120.300 0.135 0.000 2.529 211 Y HA 0.145 4.695 4.550 0.000 0.000 0.290 211 Y C 2.253 178.202 175.900 0.082 0.000 1.177 211 Y CA -0.297 57.840 58.100 0.062 0.000 1.305 211 Y CB -1.073 37.373 38.460 -0.023 0.000 1.047 211 Y HN 0.088 nan 8.280 nan 0.000 0.522 212 G N 1.969 110.878 108.800 0.182 0.000 2.631 212 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 212 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 212 G C -0.447 174.511 174.900 0.097 0.000 1.214 212 G CA 1.141 46.308 45.100 0.111 0.000 0.785 212 G HN 0.285 nan 8.290 nan 0.000 0.596 213 P HA -0.074 nan 4.420 nan 0.000 0.218 213 P C 1.565 178.847 177.300 -0.030 0.000 1.149 213 P CA 0.657 63.767 63.100 0.017 0.000 0.817 213 P CB -0.135 31.582 31.700 0.028 0.000 0.785 214 F N 1.089 120.981 119.950 -0.097 0.000 2.171 214 F HA -0.166 4.361 4.527 0.000 0.000 0.300 214 F C 2.081 177.776 175.800 -0.176 0.000 1.090 214 F CA 1.455 59.370 58.000 -0.141 0.000 1.293 214 F CB -0.299 38.668 39.000 -0.054 0.000 1.013 214 F HN -0.252 nan 8.300 nan 0.000 0.486 215 R N -0.103 120.486 120.500 0.147 0.000 2.096 215 R HA -0.184 4.156 4.340 0.000 0.000 0.235 215 R C 1.916 178.143 176.300 -0.121 0.000 1.127 215 R CA 1.538 57.659 56.100 0.035 0.000 0.968 215 R CB -0.879 29.472 30.300 0.084 0.000 0.861 215 R HN 0.311 nan 8.270 nan 0.000 0.440 216 D N 0.809 121.128 120.400 -0.135 0.000 2.117 216 D HA -0.121 4.519 4.640 0.000 0.000 0.197 216 D C 1.813 177.919 176.300 -0.324 0.000 0.987 216 D CA 1.566 55.456 54.000 -0.183 0.000 0.829 216 D CB -0.027 40.688 40.800 -0.141 0.000 0.961 216 D HN 0.202 nan 8.370 nan 0.000 0.460 217 A N 0.023 122.526 122.820 -0.529 0.000 1.902 217 A HA -0.113 4.207 4.320 0.000 0.000 0.217 217 A C 2.331 179.439 177.584 -0.794 0.000 1.181 217 A CA 2.282 53.770 52.037 -0.915 0.000 0.623 217 A CB -0.707 17.214 19.000 -1.797 0.000 0.818 217 A HN 0.371 nan 8.150 nan 0.000 0.443 218 V N -3.988 115.518 119.914 -0.680 0.000 3.647 218 V HA 0.534 4.654 4.120 0.000 0.000 0.279 218 V C 1.097 177.041 176.094 -0.251 0.000 1.314 218 V CA 0.396 62.438 62.300 -0.429 0.000 1.125 218 V CB -0.933 30.637 31.823 -0.422 0.000 0.907 218 V HN 1.652 nan 8.190 nan 0.000 0.434 219 G N 1.673 110.336 108.800 -0.228 0.000 2.417 219 G HA2 -0.147 3.813 3.960 0.000 0.000 0.291 219 G HA3 -0.147 3.813 3.960 0.000 0.000 0.291 219 G C 0.328 175.167 174.900 -0.102 0.000 1.094 219 G CA 0.815 45.829 45.100 -0.144 0.000 1.146 219 G HN 1.821 nan 8.290 nan 0.000 0.519 220 S N -2.042 113.610 115.700 -0.081 0.000 2.998 220 S HA 0.717 5.187 4.470 0.000 0.000 0.256 220 S C 1.236 175.832 174.600 -0.007 0.000 0.970 220 S CA 1.082 59.260 58.200 -0.037 0.000 1.238 220 S CB 0.303 63.492 63.200 -0.018 0.000 1.170 220 S HN 2.064 nan 8.310 nan 0.000 0.663 229 K N 0.378 120.610 120.400 -0.279 0.000 2.283 229 K HA 0.012 4.332 4.320 0.000 0.000 0.202 229 K C 1.443 177.657 176.600 -0.644 0.000 1.048 229 K CA 1.156 57.043 56.287 -0.666 0.000 0.948 229 K CB 0.217 32.546 32.500 -0.285 0.000 0.742 229 K HN 0.470 nan 8.250 nan 0.000 0.458 230 A N 1.701 124.344 122.820 -0.295 0.000 2.172 230 A HA -0.100 4.220 4.320 0.000 0.000 0.216 230 A C 2.091 179.592 177.584 -0.137 0.000 1.154 230 A CA 1.673 53.610 52.037 -0.168 0.000 0.701 230 A CB -0.704 18.257 19.000 -0.066 0.000 0.789 230 A HN 0.431 nan 8.150 nan 0.000 0.465 231 T N -3.908 110.548 114.554 -0.162 0.000 3.148 231 T HA 0.138 4.488 4.350 0.000 0.000 0.253 231 T C 0.953 175.724 174.700 0.118 0.000 1.134 231 T CA 1.032 63.160 62.100 0.048 0.000 1.051 231 T CB -0.482 68.546 68.868 0.266 0.000 0.959 231 T HN 0.790 nan 8.240 nan 0.000 0.525 232 Y N -1.389 118.918 120.300 0.012 0.000 2.557 232 Y HA 0.479 5.029 4.550 0.000 0.000 0.275 232 Y C 0.654 176.540 175.900 -0.024 0.000 1.163 232 Y CA -1.174 56.917 58.100 -0.014 0.000 1.086 232 Y CB 0.102 38.530 38.460 -0.054 0.000 1.338 232 Y HN 0.082 nan 8.280 nan 0.000 0.534 233 Q N 2.131 121.833 119.800 -0.163 0.000 2.354 233 Q HA 0.378 4.718 4.340 0.000 0.000 0.244 233 Q C -0.506 175.445 176.000 -0.082 0.000 0.969 233 Q CA -0.259 55.501 55.803 -0.072 0.000 0.885 233 Q CB 1.318 30.017 28.738 -0.064 0.000 1.241 233 Q HN 0.283 nan 8.270 nan 0.000 0.461 234 M N 1.505 121.020 119.600 -0.141 0.000 2.242 234 M HA 0.039 4.519 4.480 0.000 0.000 0.344 234 M C 0.026 176.350 176.300 0.041 0.000 1.140 234 M CA -0.344 54.850 55.300 -0.176 0.000 1.160 234 M CB 0.429 32.666 32.600 -0.605 0.000 1.491 234 M HN 0.522 nan 8.290 nan 0.000 0.459 235 D N 3.654 124.119 120.400 0.108 0.000 2.417 235 D HA 0.090 4.730 4.640 0.000 0.000 0.250 235 D C -1.834 174.709 176.300 0.405 0.000 1.166 235 D CA -1.730 52.387 54.000 0.196 0.000 0.881 235 D CB 1.160 42.039 40.800 0.131 0.000 1.164 235 D HN 0.225 nan 8.370 nan 0.000 0.467 236 P HA -0.152 nan 4.420 nan 0.000 0.218 236 P C 0.751 178.196 177.300 0.242 0.000 1.146 236 P CA 1.537 64.852 63.100 0.359 0.000 0.820 236 P CB 0.171 32.014 31.700 0.238 0.000 0.778 237 A N -1.862 121.078 122.820 0.199 0.000 2.119 237 A HA -0.054 4.266 4.320 0.000 0.000 0.217 237 A C 0.820 178.508 177.584 0.173 0.000 1.153 237 A CA 0.805 52.925 52.037 0.139 0.000 0.692 237 A CB -0.722 18.339 19.000 0.101 0.000 0.799 237 A HN 0.187 nan 8.150 nan 0.000 0.458 238 N N -0.668 118.196 118.700 0.272 0.000 2.419 238 N HA 0.361 5.101 4.740 0.000 0.000 0.277 238 N C 0.438 176.146 175.510 0.330 0.000 1.006 238 N CA 0.216 53.421 53.050 0.258 0.000 0.923 238 N CB 1.695 40.312 38.487 0.216 0.000 1.140 238 N HN 0.135 nan 8.380 nan 0.000 0.488 239 S N 1.384 117.226 115.700 0.235 0.000 2.748 239 S HA 0.027 4.497 4.470 0.000 0.000 0.241 239 S C 0.845 175.566 174.600 0.201 0.000 1.064 239 S CA 0.248 58.587 58.200 0.231 0.000 0.892 239 S CB 0.007 63.303 63.200 0.160 0.000 0.810 239 S HN 0.398 nan 8.310 nan 0.000 0.555 240 D N 1.828 122.330 120.400 0.171 0.000 2.158 240 D HA -0.146 4.494 4.640 0.000 0.000 0.197 240 D C 1.803 178.252 176.300 0.249 0.000 0.995 240 D CA 1.258 55.364 54.000 0.176 0.000 0.846 240 D CB -0.397 40.508 40.800 0.173 0.000 0.941 240 D HN 0.652 nan 8.370 nan 0.000 0.456 241 E N 0.265 120.610 120.200 0.242 0.000 2.110 241 E HA -0.166 4.185 4.350 0.000 0.000 0.193 241 E C 1.939 178.664 176.600 0.209 0.000 0.988 241 E CA 0.980 57.528 56.400 0.246 0.000 0.804 241 E CB 0.003 29.790 29.700 0.144 0.000 0.745 241 E HN 0.195 nan 8.360 nan 0.000 0.458 242 A N 0.844 123.770 122.820 0.178 0.000 1.972 242 A HA -0.146 4.174 4.320 0.000 0.000 0.219 242 A C 2.123 179.798 177.584 0.152 0.000 1.169 242 A CA 0.984 53.105 52.037 0.141 0.000 0.635 242 A CB -0.515 18.611 19.000 0.209 0.000 0.810 242 A HN 0.302 nan 8.150 nan 0.000 0.446 243 L N -1.486 119.843 121.223 0.177 0.000 2.093 243 L HA -0.157 4.183 4.340 0.000 0.000 0.208 243 L C 2.566 179.510 176.870 0.124 0.000 1.085 243 L CA 1.138 56.113 54.840 0.225 0.000 0.755 243 L CB -0.785 41.332 42.059 0.096 0.000 0.904 243 L HN 0.473 nan 8.230 nan 0.000 0.435 244 H N -0.270 118.894 119.070 0.157 0.000 2.395 244 H HA -0.078 4.478 4.556 0.000 0.000 0.299 244 H C 2.166 177.516 175.328 0.038 0.000 1.070 244 H CA 0.960 57.071 56.048 0.105 0.000 1.356 244 H CB 0.213 30.022 29.762 0.078 0.000 1.401 244 H HN 0.325 nan 8.280 nan 0.000 0.524 245 E N 0.677 120.951 120.200 0.124 0.000 2.031 245 E HA -0.104 4.246 4.350 0.000 0.000 0.193 245 E C 2.553 179.118 176.600 -0.058 0.000 0.994 245 E CA 0.628 57.045 56.400 0.029 0.000 0.800 245 E CB -0.267 29.437 29.700 0.007 0.000 0.752 245 E HN 0.188 nan 8.360 nan 0.000 0.447 246 V N 1.585 121.419 119.914 -0.134 0.000 2.307 246 V HA -0.246 3.875 4.120 0.000 0.000 0.245 246 V C 2.481 178.242 176.094 -0.555 0.000 1.045 246 V CA 1.736 63.817 62.300 -0.365 0.000 1.024 246 V CB -0.899 30.635 31.823 -0.482 0.000 0.651 246 V HN 0.253 nan 8.190 nan 0.000 0.449 247 A N 0.138 122.644 122.820 -0.525 0.000 1.892 247 A HA -0.224 4.096 4.320 0.000 0.000 0.218 247 A C 2.436 179.956 177.584 -0.106 0.000 1.188 247 A CA 2.472 54.354 52.037 -0.257 0.000 0.631 247 A CB -0.892 18.190 19.000 0.138 0.000 0.822 247 A HN 0.597 nan 8.150 nan 0.000 0.447 248 A N -0.159 122.632 122.820 -0.049 0.000 1.877 248 A HA -0.191 4.129 4.320 0.000 0.000 0.216 248 A C 1.787 179.345 177.584 -0.044 0.000 1.186 248 A CA 1.954 53.982 52.037 -0.015 0.000 0.620 248 A CB -0.620 18.388 19.000 0.015 0.000 0.822 248 A HN 0.471 nan 8.150 nan 0.000 0.443 249 D N -0.062 120.290 120.400 -0.078 0.000 2.144 249 D HA -0.075 4.565 4.640 0.000 0.000 0.200 249 D C 1.949 178.204 176.300 -0.075 0.000 0.978 249 D CA 0.821 54.781 54.000 -0.068 0.000 0.833 249 D CB -0.319 40.440 40.800 -0.068 0.000 0.961 249 D HN 0.447 nan 8.370 nan 0.000 0.470 250 L N 0.663 121.812 121.223 -0.124 0.000 2.017 250 L HA -0.145 4.195 4.340 0.000 0.000 0.208 250 L C 2.507 179.354 176.870 -0.038 0.000 1.073 250 L CA 1.200 55.986 54.840 -0.091 0.000 0.745 250 L CB -0.420 41.554 42.059 -0.141 0.000 0.894 250 L HN -0.017 nan 8.230 nan 0.000 0.432 251 A N -0.286 122.517 122.820 -0.028 0.000 1.972 251 A HA -0.217 4.103 4.320 0.000 0.000 0.219 251 A C 2.068 179.652 177.584 -0.001 0.000 1.169 251 A CA 1.600 53.637 52.037 0.000 0.000 0.635 251 A CB -0.417 18.592 19.000 0.014 0.000 0.810 251 A HN 0.468 nan 8.150 nan 0.000 0.446 252 E N -1.834 118.360 120.200 -0.010 0.000 2.482 252 E HA 0.222 4.572 4.350 0.000 0.000 0.196 252 E C 1.064 177.660 176.600 -0.008 0.000 1.047 252 E CA 0.341 56.737 56.400 -0.007 0.000 0.869 252 E CB -0.058 29.637 29.700 -0.009 0.000 0.836 252 E HN 0.759 nan 8.360 nan 0.000 0.520 253 G N 0.667 109.461 108.800 -0.010 0.000 2.168 253 G HA2 -0.219 3.741 3.960 0.000 0.000 0.197 253 G HA3 -0.219 3.741 3.960 0.000 0.000 0.197 253 G C 0.309 175.202 174.900 -0.012 0.000 0.997 253 G CA -0.231 44.865 45.100 -0.007 0.000 0.658 253 G HN 0.411 nan 8.290 nan 0.000 0.513 254 A N 0.466 123.274 122.820 -0.021 0.000 2.540 254 A HA 0.466 4.786 4.320 0.000 0.000 0.239 254 A C 1.237 178.809 177.584 -0.020 0.000 1.061 254 A CA 1.021 53.043 52.037 -0.026 0.000 0.758 254 A CB 0.253 19.232 19.000 -0.036 0.000 0.991 254 A HN 0.286 nan 8.150 nan 0.000 0.502 255 D N 1.210 121.596 120.400 -0.024 0.000 2.289 255 D HA 0.078 4.718 4.640 0.000 0.000 0.207 255 D C -0.071 176.232 176.300 0.005 0.000 0.966 255 D CA 1.292 55.286 54.000 -0.011 0.000 0.868 255 D CB 0.084 40.872 40.800 -0.020 0.000 0.943 255 D HN 0.616 nan 8.370 nan 0.000 0.514 256 M N 0.019 119.602 119.600 -0.028 0.000 2.484 256 M HA 0.258 4.739 4.480 0.000 0.000 0.289 256 M C -0.834 175.462 176.300 -0.006 0.000 1.206 256 M CA -0.934 54.375 55.300 0.015 0.000 0.892 256 M CB 3.484 35.952 32.600 -0.220 0.000 1.712 256 M HN -0.269 nan 8.290 nan 0.000 0.462 257 V N -0.265 119.697 119.914 0.080 0.000 2.769 257 V HA 0.847 4.967 4.120 0.000 0.000 0.312 257 V C -0.912 175.230 176.094 0.080 0.000 1.061 257 V CA -0.653 61.663 62.300 0.026 0.000 0.931 257 V CB 2.084 33.889 31.823 -0.030 0.000 1.010 257 V HN 1.027 nan 8.190 nan 0.000 0.433 258 M N 3.562 123.165 119.600 0.006 0.000 2.464 258 M HA 0.764 5.244 4.480 0.000 0.000 0.308 258 M C -1.371 174.941 176.300 0.019 0.000 1.127 258 M CA -0.519 54.775 55.300 -0.010 0.000 0.913 258 M CB 2.278 34.750 32.600 -0.213 0.000 1.689 258 M HN 0.722 nan 8.290 nan 0.000 0.445 262 G N -0.570 108.441 108.800 0.350 0.000 2.687 262 G HA2 0.057 4.017 3.960 0.000 0.000 0.222 262 G HA3 0.057 4.017 3.960 0.000 0.000 0.222 262 G C 1.112 176.337 174.900 0.541 0.000 1.445 262 G CA 0.680 46.047 45.100 0.445 0.000 0.836 262 G HN 0.565 nan 8.290 nan 0.000 0.598 263 M N 1.298 121.163 119.600 0.441 0.000 2.082 263 M HA -0.044 4.436 4.480 0.000 0.000 0.258 263 M C -0.606 175.667 176.300 -0.044 0.000 1.069 263 M CA 1.816 57.168 55.300 0.087 0.000 1.102 263 M CB -0.697 31.897 32.600 -0.010 0.000 1.336 263 M HN 0.102 nan 8.290 nan 0.000 0.404 264 P HA -0.106 nan 4.420 nan 0.000 0.236 264 P C -0.419 176.407 177.300 -0.790 0.000 1.172 264 P CA 1.317 64.152 63.100 -0.443 0.000 0.759 264 P CB -0.210 31.171 31.700 -0.533 0.000 0.843 265 Y N -2.617 117.659 120.300 -0.040 0.000 2.742 265 Y HA 0.273 4.823 4.550 0.000 0.000 0.248 265 Y C 1.545 177.471 175.900 0.044 0.000 1.132 265 Y CA -0.309 57.764 58.100 -0.045 0.000 1.142 265 Y CB -0.414 38.005 38.460 -0.068 0.000 1.222 265 Y HN -0.205 nan 8.280 nan 0.000 0.575 266 L N 0.597 121.879 121.223 0.099 0.000 2.131 266 L HA -0.219 4.121 4.340 0.000 0.000 0.210 266 L C 2.151 179.071 176.870 0.083 0.000 1.092 266 L CA 1.706 56.611 54.840 0.109 0.000 0.759 266 L CB -0.195 41.877 42.059 0.022 0.000 0.903 266 L HN 0.432 nan 8.230 nan 0.000 0.435 267 D N 0.442 120.870 120.400 0.047 0.000 2.144 267 D HA -0.225 4.415 4.640 0.000 0.000 0.199 267 D C 2.008 178.368 176.300 0.099 0.000 0.984 267 D CA 1.237 55.266 54.000 0.049 0.000 0.834 267 D CB -0.207 40.605 40.800 0.020 0.000 0.955 267 D HN 0.247 nan 8.370 nan 0.000 0.465 268 I N 1.137 121.800 120.570 0.155 0.000 2.252 268 I HA -0.168 4.002 4.170 0.000 0.000 0.245 268 I C 2.816 179.044 176.117 0.184 0.000 1.102 268 I CA 0.374 61.799 61.300 0.207 0.000 1.385 268 I CB -1.099 37.091 38.000 0.317 0.000 1.064 268 I HN -0.034 nan 8.210 nan 0.000 0.414 269 V N 1.380 121.402 119.914 0.179 0.000 2.252 269 V HA -0.325 3.795 4.120 0.000 0.000 0.249 269 V C 2.804 178.965 176.094 0.111 0.000 1.056 269 V CA 2.276 64.664 62.300 0.147 0.000 1.022 269 V CB -0.885 31.036 31.823 0.163 0.000 0.641 269 V HN 0.335 nan 8.190 nan 0.000 0.445 270 R N 0.451 121.006 120.500 0.092 0.000 2.080 270 R HA -0.162 4.178 4.340 0.000 0.000 0.236 270 R C 2.417 178.754 176.300 0.063 0.000 1.137 270 R CA 1.885 58.021 56.100 0.060 0.000 0.943 270 R CB -0.506 29.817 30.300 0.037 0.000 0.846 270 R HN 0.450 nan 8.270 nan 0.000 0.431 271 R N -0.532 120.014 120.500 0.078 0.000 2.081 271 R HA -0.085 4.255 4.340 0.000 0.000 0.235 271 R C 2.284 178.645 176.300 0.103 0.000 1.131 271 R CA 1.653 57.796 56.100 0.072 0.000 0.960 271 R CB -0.543 29.811 30.300 0.090 0.000 0.856 271 R HN 0.122 nan 8.270 nan 0.000 0.436 272 V N 1.651 121.666 119.914 0.169 0.000 2.295 272 V HA -0.271 3.849 4.120 0.000 0.000 0.246 272 V C 2.351 178.593 176.094 0.247 0.000 1.049 272 V CA 1.902 64.366 62.300 0.274 0.000 1.024 272 V CB -0.441 31.519 31.823 0.230 0.000 0.648 272 V HN 0.209 nan 8.190 nan 0.000 0.447 273 K N 0.798 121.281 120.400 0.138 0.000 2.026 273 K HA -0.195 4.125 4.320 0.000 0.000 0.208 273 K C 1.712 178.349 176.600 0.062 0.000 1.048 273 K CA 2.014 58.357 56.287 0.094 0.000 0.929 273 K CB -0.797 31.733 32.500 0.049 0.000 0.713 273 K HN 0.441 nan 8.250 nan 0.000 0.439 274 D N 0.151 120.570 120.400 0.031 0.000 2.117 274 D HA -0.141 4.499 4.640 0.000 0.000 0.197 274 D C 1.852 178.108 176.300 -0.073 0.000 0.987 274 D CA 1.240 55.232 54.000 -0.013 0.000 0.829 274 D CB -0.162 40.628 40.800 -0.017 0.000 0.961 274 D HN 0.347 nan 8.370 nan 0.000 0.460 275 E N -0.524 119.588 120.200 -0.146 0.000 2.046 275 E HA -0.059 4.291 4.350 0.000 0.000 0.190 275 E C 1.621 177.943 176.600 -0.464 0.000 0.982 275 E CA 0.980 57.130 56.400 -0.417 0.000 0.800 275 E CB -0.207 29.043 29.700 -0.750 0.000 0.756 275 E HN 0.260 nan 8.360 nan 0.000 0.449 276 F N -0.010 119.945 119.950 0.007 0.000 2.656 276 F HA 0.304 4.832 4.527 0.000 0.000 0.291 276 F C 0.600 176.407 175.800 0.012 0.000 1.122 276 F CA 0.039 58.045 58.000 0.010 0.000 1.427 276 F CB 0.335 39.343 39.000 0.014 0.000 1.125 276 F HN -0.206 nan 8.300 nan 0.000 0.583 277 R N -0.040 120.550 120.500 0.151 0.000 3.516 277 R HA -0.169 4.171 4.340 0.000 0.000 0.271 277 R C -0.213 176.145 176.300 0.098 0.000 1.098 277 R CA 0.682 56.836 56.100 0.089 0.000 0.732 277 R CB -2.511 27.820 30.300 0.051 0.000 1.152 277 R HN 0.300 nan 8.270 nan 0.000 0.455 278 A N 0.381 123.276 122.820 0.126 0.000 2.313 278 A HA 0.789 5.109 4.320 0.000 0.000 0.323 278 A C -2.352 175.280 177.584 0.080 0.000 1.133 278 A CA -1.753 50.345 52.037 0.101 0.000 0.847 278 A CB 1.059 20.122 19.000 0.105 0.000 1.308 278 A HN -0.111 nan 8.150 nan 0.000 0.475 279 P HA 0.243 nan 4.420 nan 0.000 0.266 279 P C -0.725 176.680 177.300 0.175 0.000 1.215 279 P CA 0.638 63.812 63.100 0.124 0.000 0.763 279 P CB 0.561 32.411 31.700 0.250 0.000 0.806 280 T N 4.476 118.993 114.554 -0.061 0.000 2.812 280 T HA 0.574 4.924 4.350 0.000 0.000 0.282 280 T C -0.533 173.972 174.700 -0.325 0.000 0.990 280 T CA -0.132 61.950 62.100 -0.029 0.000 0.960 280 T CB 0.288 69.143 68.868 -0.022 0.000 0.948 280 T HN 0.024 nan 8.240 nan 0.000 0.438 281 F N 1.525 121.427 119.950 -0.081 0.000 2.556 281 F HA 0.815 5.342 4.527 0.000 0.000 0.327 281 F C 0.019 175.728 175.800 -0.151 0.000 1.059 281 F CA -1.142 56.776 58.000 -0.138 0.000 0.953 281 F CB 1.758 40.649 39.000 -0.183 0.000 1.227 281 F HN 0.283 nan 8.300 nan 0.000 0.478 282 V N 2.002 121.867 119.914 -0.082 0.000 2.808 282 V HA 0.455 4.575 4.120 0.000 0.000 0.308 282 V C -2.104 173.833 176.094 -0.262 0.000 1.099 282 V CA -0.668 61.531 62.300 -0.168 0.000 0.920 282 V CB 1.956 33.627 31.823 -0.254 0.000 1.014 282 V HN 0.587 nan 8.190 nan 0.000 0.425 283 Y N 4.981 125.149 120.300 -0.219 0.000 2.385 283 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 283 Y C 0.368 176.204 175.900 -0.107 0.000 0.965 283 Y CA -0.252 57.749 58.100 -0.165 0.000 1.180 283 Y CB 1.424 39.850 38.460 -0.057 0.000 1.139 283 Y HN 0.732 nan 8.280 nan 0.000 0.502 284 Q N 6.588 126.469 119.800 0.135 0.000 2.402 284 Q HA 0.401 4.741 4.340 0.000 0.000 0.238 284 Q C -0.479 175.843 176.000 0.537 0.000 1.126 284 Q CA -0.539 55.455 55.803 0.317 0.000 0.904 284 Q CB 0.261 29.195 28.738 0.328 0.000 1.357 284 Q HN 0.667 nan 8.270 nan 0.000 0.491 285 V N 1.219 121.425 119.914 0.486 0.000 3.385 285 V HA 0.179 4.299 4.120 0.000 0.000 0.301 285 V C 1.439 177.859 176.094 0.542 0.000 1.082 285 V CA 0.414 62.992 62.300 0.464 0.000 1.085 285 V CB 1.065 33.060 31.823 0.287 0.000 1.152 285 V HN 0.893 nan 8.190 nan 0.000 0.465 286 S N 1.055 117.032 115.700 0.462 0.000 2.374 286 S HA -0.131 4.339 4.470 0.000 0.000 0.227 286 S C 1.925 176.681 174.600 0.260 0.000 1.037 286 S CA 1.559 59.871 58.200 0.186 0.000 1.024 286 S CB -1.528 61.738 63.200 0.110 0.000 0.861 286 S HN 1.574 nan 8.310 nan 0.000 0.456 287 G N 1.384 110.371 108.800 0.312 0.000 2.422 287 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 287 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 287 G C 1.390 176.517 174.900 0.380 0.000 1.146 287 G CA 0.825 46.130 45.100 0.341 0.000 0.769 287 G HN 0.672 nan 8.290 nan 0.000 0.547 288 E N -0.716 119.711 120.200 0.379 0.000 2.051 288 E HA -0.151 4.199 4.350 0.000 0.000 0.192 288 E C 2.071 178.994 176.600 0.538 0.000 0.991 288 E CA 1.002 57.648 56.400 0.410 0.000 0.799 288 E CB -0.283 29.633 29.700 0.360 0.000 0.748 288 E HN 0.577 nan 8.360 nan 0.000 0.449 289 Y N 1.340 121.821 120.300 0.302 0.000 2.097 289 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 289 Y C 2.263 178.255 175.900 0.153 0.000 1.152 289 Y CA 1.733 59.892 58.100 0.098 0.000 1.136 289 Y CB -0.370 38.013 38.460 -0.128 0.000 0.975 289 Y HN -0.003 nan 8.280 nan 0.000 0.498 290 A N 0.480 123.439 122.820 0.232 0.000 1.902 290 A HA -0.207 4.113 4.320 0.000 0.000 0.217 290 A C 2.355 179.986 177.584 0.078 0.000 1.181 290 A CA 1.935 54.042 52.037 0.117 0.000 0.623 290 A CB -0.836 18.258 19.000 0.155 0.000 0.818 290 A HN 0.625 nan 8.150 nan 0.000 0.443 291 M N -1.542 118.150 119.600 0.153 0.000 2.080 291 M HA -0.224 4.256 4.480 0.000 0.000 0.260 291 M C 2.209 178.530 176.300 0.034 0.000 1.068 291 M CA 2.122 57.480 55.300 0.097 0.000 1.109 291 M CB -0.575 32.089 32.600 0.106 0.000 1.342 291 M HN 0.608 nan 8.290 nan 0.000 0.405 292 H N -1.046 118.090 119.070 0.109 0.000 2.299 292 H HA -0.128 4.428 4.556 0.000 0.000 0.302 292 H C 1.877 177.234 175.328 0.049 0.000 1.078 292 H CA 1.875 57.990 56.048 0.112 0.000 1.323 292 H CB -0.168 29.728 29.762 0.224 0.000 1.381 292 H HN 0.177 nan 8.280 nan 0.000 0.498 293 M N 0.255 119.911 119.600 0.094 0.000 2.080 293 M HA -0.084 4.396 4.480 0.000 0.000 0.260 293 M C 2.462 178.731 176.300 -0.052 0.000 1.068 293 M CA 1.764 57.037 55.300 -0.046 0.000 1.109 293 M CB -0.827 31.575 32.600 -0.331 0.000 1.342 293 M HN 0.368 nan 8.290 nan 0.000 0.405 294 G N -1.110 107.653 108.800 -0.062 0.000 2.446 294 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 294 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 294 G C 1.526 176.304 174.900 -0.203 0.000 1.168 294 G CA 1.174 46.204 45.100 -0.117 0.000 0.771 294 G HN 0.655 nan 8.290 nan 0.000 0.551 295 A N 0.313 123.074 122.820 -0.097 0.000 1.968 295 A HA 0.184 4.504 4.320 0.000 0.000 0.217 295 A C 2.384 179.925 177.584 -0.071 0.000 1.169 295 A CA 1.020 53.023 52.037 -0.057 0.000 0.638 295 A CB -0.235 18.846 19.000 0.137 0.000 0.812 295 A HN 0.387 nan 8.150 nan 0.000 0.446 296 I N -0.615 119.933 120.570 -0.037 0.000 2.202 296 I HA -0.281 3.889 4.170 0.000 0.000 0.242 296 I C 2.688 178.759 176.117 -0.076 0.000 1.091 296 I CA 1.363 62.649 61.300 -0.023 0.000 1.368 296 I CB -0.377 37.629 38.000 0.010 0.000 1.058 296 I HN 0.387 nan 8.210 nan 0.000 0.410 297 Q N 0.445 120.179 119.800 -0.110 0.000 2.224 297 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 297 Q C 1.659 177.529 176.000 -0.216 0.000 0.970 297 Q CA 1.181 56.909 55.803 -0.125 0.000 0.865 297 Q CB -0.261 28.416 28.738 -0.102 0.000 0.922 297 Q HN 0.608 nan 8.270 nan 0.000 0.445 298 N N -0.505 117.955 118.700 -0.400 0.000 2.512 298 N HA -0.038 4.702 4.740 0.000 0.000 0.183 298 N C 0.735 175.972 175.510 -0.456 0.000 1.073 298 N CA 0.291 52.931 53.050 -0.683 0.000 0.911 298 N CB 0.252 37.729 38.487 -1.684 0.000 0.964 298 N HN 0.327 nan 8.380 nan 0.000 0.447 299 G N 0.236 108.912 108.800 -0.205 0.000 2.147 299 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 299 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 299 G C 0.329 175.334 174.900 0.175 0.000 1.005 299 G CA 0.039 45.136 45.100 -0.006 0.000 0.713 299 G HN 0.367 nan 8.290 nan 0.000 0.515 300 W N -0.467 120.830 121.300 -0.007 0.000 2.576 300 W HA 0.514 5.175 4.660 0.000 0.000 0.275 300 W C 1.401 177.910 176.519 -0.016 0.000 1.241 300 W CA 0.153 57.491 57.345 -0.013 0.000 1.328 300 W CB -0.161 29.289 29.460 -0.017 0.000 1.092 300 W HN 0.215 nan 8.180 nan 0.000 0.586 301 L N -0.152 121.192 121.223 0.202 0.000 2.362 301 L HA 0.634 4.974 4.340 0.000 0.000 0.271 301 L C 0.349 177.256 176.870 0.062 0.000 1.002 301 L CA -1.151 53.753 54.840 0.106 0.000 0.818 301 L CB 1.473 43.584 42.059 0.087 0.000 1.298 301 L HN -0.336 nan 8.230 nan 0.000 0.420 302 A N 1.122 123.966 122.820 0.040 0.000 2.407 302 A HA 0.087 4.407 4.320 0.000 0.000 0.248 302 A C 1.080 178.665 177.584 0.001 0.000 1.082 302 A CA -0.101 51.947 52.037 0.019 0.000 0.785 302 A CB 0.333 19.340 19.000 0.010 0.000 1.020 302 A HN 0.948 nan 8.150 nan 0.000 0.489 303 E N 1.452 121.646 120.200 -0.010 0.000 2.331 303 E HA -0.192 4.158 4.350 0.000 0.000 0.199 303 E C 1.709 178.269 176.600 -0.067 0.000 1.008 303 E CA 1.451 57.829 56.400 -0.037 0.000 0.843 303 E CB -0.082 29.605 29.700 -0.022 0.000 0.761 303 E HN 0.862 nan 8.360 nan 0.000 0.507 304 S N 0.160 115.833 115.700 -0.045 0.000 2.442 304 S HA -0.149 4.321 4.470 0.000 0.000 0.236 304 S C 2.142 176.699 174.600 -0.071 0.000 1.007 304 S CA 1.080 59.248 58.200 -0.054 0.000 0.965 304 S CB -0.704 62.477 63.200 -0.033 0.000 0.773 304 S HN 0.333 nan 8.310 nan 0.000 0.504 305 V N -0.024 119.857 119.914 -0.055 0.000 2.688 305 V HA -0.109 4.011 4.120 0.000 0.000 0.256 305 V C 2.066 178.073 176.094 -0.144 0.000 1.084 305 V CA 1.514 63.792 62.300 -0.036 0.000 1.103 305 V CB -1.155 30.715 31.823 0.077 0.000 0.688 305 V HN 0.538 nan 8.190 nan 0.000 0.480 306 I N -0.601 119.805 120.570 -0.274 0.000 2.133 306 I HA -0.146 4.024 4.170 0.000 0.000 0.238 306 I C 2.666 178.605 176.117 -0.297 0.000 1.074 306 I CA 1.545 62.535 61.300 -0.517 0.000 1.342 306 I CB -0.407 37.161 38.000 -0.720 0.000 1.053 306 I HN 0.265 nan 8.210 nan 0.000 0.404 307 L N 0.705 121.818 121.223 -0.182 0.000 2.083 307 L HA -0.220 4.120 4.340 0.000 0.000 0.209 307 L C 2.496 179.309 176.870 -0.096 0.000 1.083 307 L CA 1.823 56.600 54.840 -0.106 0.000 0.752 307 L CB -0.895 41.122 42.059 -0.070 0.000 0.899 307 L HN 0.410 nan 8.230 nan 0.000 0.433 308 E N -0.261 119.877 120.200 -0.103 0.000 2.058 308 E HA -0.243 4.108 4.350 0.000 0.000 0.194 308 E C 2.253 178.770 176.600 -0.139 0.000 0.997 308 E CA 1.833 58.175 56.400 -0.096 0.000 0.801 308 E CB 0.136 29.793 29.700 -0.072 0.000 0.746 308 E HN 0.542 nan 8.360 nan 0.000 0.450 309 S N 0.439 116.037 115.700 -0.170 0.000 2.383 309 S HA -0.173 4.297 4.470 0.000 0.000 0.229 309 S C 2.085 176.494 174.600 -0.318 0.000 1.030 309 S CA 1.200 59.244 58.200 -0.260 0.000 1.002 309 S CB -0.561 62.454 63.200 -0.307 0.000 0.829 309 S HN 0.327 nan 8.310 nan 0.000 0.467 310 L N 0.920 122.079 121.223 -0.106 0.000 2.072 310 L HA -0.032 4.308 4.340 0.000 0.000 0.205 310 L C 3.021 179.913 176.870 0.037 0.000 1.079 310 L CA 1.450 56.346 54.840 0.093 0.000 0.752 310 L CB -1.312 40.810 42.059 0.106 0.000 0.906 310 L HN 0.345 nan 8.230 nan 0.000 0.436 311 T N 0.343 114.871 114.554 -0.043 0.000 2.699 311 T HA -0.251 4.099 4.350 0.000 0.000 0.268 311 T C 2.038 176.692 174.700 -0.078 0.000 1.036 311 T CA 1.468 63.540 62.100 -0.046 0.000 1.147 311 T CB -0.283 68.551 68.868 -0.056 0.000 0.862 311 T HN 0.462 nan 8.240 nan 0.000 0.446 312 A N 1.098 123.809 122.820 -0.182 0.000 1.908 312 A HA -0.066 4.254 4.320 0.000 0.000 0.218 312 A C 1.951 179.428 177.584 -0.178 0.000 1.181 312 A CA 1.517 53.412 52.037 -0.236 0.000 0.627 312 A CB -1.003 17.770 19.000 -0.378 0.000 0.818 312 A HN 0.451 nan 8.150 nan 0.000 0.445 313 F N 0.436 120.373 119.950 -0.021 0.000 2.126 313 F HA -0.146 4.381 4.527 0.000 0.000 0.299 313 F C 2.353 178.128 175.800 -0.042 0.000 1.096 313 F CA 1.543 59.529 58.000 -0.024 0.000 1.255 313 F CB -0.404 38.582 39.000 -0.023 0.000 0.997 313 F HN 0.069 nan 8.300 nan 0.000 0.479 314 K N 0.209 120.689 120.400 0.133 0.000 2.057 314 K HA -0.156 4.164 4.320 0.000 0.000 0.207 314 K C 2.224 178.835 176.600 0.017 0.000 1.049 314 K CA 1.119 57.434 56.287 0.045 0.000 0.931 314 K CB -0.704 31.807 32.500 0.019 0.000 0.714 314 K HN 0.233 nan 8.250 nan 0.000 0.440 315 R N 0.691 121.192 120.500 0.002 0.000 2.092 315 R HA -0.039 4.301 4.340 0.000 0.000 0.231 315 R C 1.975 178.271 176.300 -0.006 0.000 1.119 315 R CA 1.281 57.371 56.100 -0.015 0.000 0.970 315 R CB -0.126 30.151 30.300 -0.037 0.000 0.864 315 R HN 0.144 nan 8.270 nan 0.000 0.440 316 A N -0.610 122.217 122.820 0.013 0.000 2.121 316 A HA 0.088 4.408 4.320 0.000 0.000 0.218 316 A C 1.484 179.090 177.584 0.037 0.000 1.154 316 A CA 1.360 53.416 52.037 0.031 0.000 0.679 316 A CB -0.119 18.921 19.000 0.067 0.000 0.795 316 A HN 0.616 nan 8.150 nan 0.000 0.458 317 G N -2.945 105.871 108.800 0.027 0.000 2.227 317 G HA2 0.237 4.197 3.960 0.000 0.000 0.168 317 G HA3 0.237 4.197 3.960 0.000 0.000 0.168 317 G C 0.319 175.206 174.900 -0.022 0.000 1.006 317 G CA 0.016 45.120 45.100 0.007 0.000 0.684 317 G HN 1.395 nan 8.290 nan 0.000 0.489 318 A N 0.569 123.380 122.820 -0.016 0.000 2.440 318 A HA 0.556 4.876 4.320 0.000 0.000 0.251 318 A C 1.121 178.586 177.584 -0.198 0.000 1.089 318 A CA 0.787 52.757 52.037 -0.112 0.000 0.779 318 A CB 0.336 19.288 19.000 -0.079 0.000 1.022 318 A HN 0.177 nan 8.150 nan 0.000 0.492 319 D N 1.761 121.928 120.400 -0.388 0.000 2.162 319 D HA 0.099 4.740 4.640 0.000 0.000 0.205 319 D C 0.952 176.933 176.300 -0.532 0.000 0.964 319 D CA 1.724 55.453 54.000 -0.451 0.000 0.847 319 D CB 0.247 40.712 40.800 -0.558 0.000 0.988 319 D HN 0.671 nan 8.370 nan 0.000 0.480 320 G N 0.017 108.304 108.800 -0.854 0.000 2.612 320 G HA2 0.613 4.573 3.960 0.000 0.000 0.298 320 G HA3 0.613 4.573 3.960 0.000 0.000 0.298 320 G C -1.274 173.485 174.900 -0.235 0.000 1.336 320 G CA -0.552 44.284 45.100 -0.441 0.000 0.953 320 G HN -0.019 nan 8.290 nan 0.000 0.482 321 I N 0.833 121.317 120.570 -0.143 0.000 2.447 321 I HA 0.271 4.441 4.170 0.000 0.000 0.287 321 I C -0.871 175.081 176.117 -0.275 0.000 1.023 321 I CA -0.668 60.476 61.300 -0.260 0.000 1.083 321 I CB 2.220 40.074 38.000 -0.242 0.000 1.245 321 I HN 0.124 nan 8.210 nan 0.000 0.434 322 L N 5.657 126.625 121.223 -0.425 0.000 2.315 322 L HA 0.513 4.853 4.340 0.000 0.000 0.283 322 L C 0.353 176.851 176.870 -0.620 0.000 1.089 322 L CA 0.425 54.865 54.840 -0.666 0.000 0.833 322 L CB 0.879 42.216 42.059 -1.204 0.000 1.170 322 L HN 0.607 nan 8.230 nan 0.000 0.442 323 T N 1.348 115.608 114.554 -0.490 0.000 3.105 323 T HA 0.351 4.701 4.350 0.000 0.000 0.321 323 T C 0.554 175.039 174.700 -0.359 0.000 1.135 323 T CA -0.396 61.539 62.100 -0.275 0.000 1.053 323 T CB 0.483 69.361 68.868 0.017 0.000 1.133 323 T HN 0.376 nan 8.240 nan 0.000 0.463 324 Y N 2.916 123.141 120.300 -0.125 0.000 2.574 324 Y HA 0.169 4.719 4.550 0.000 0.000 0.294 324 Y C 1.351 177.128 175.900 -0.205 0.000 1.142 324 Y CA 0.433 58.333 58.100 -0.334 0.000 1.314 324 Y CB -0.282 37.715 38.460 -0.772 0.000 0.991 324 Y HN 0.641 nan 8.280 nan 0.000 0.555 325 F N -0.789 119.303 119.950 0.236 0.000 2.811 325 F HA 0.171 4.698 4.527 0.000 0.000 0.301 325 F C 2.123 177.965 175.800 0.070 0.000 1.151 325 F CA -0.075 58.057 58.000 0.220 0.000 1.412 325 F CB -0.772 38.352 39.000 0.206 0.000 1.113 325 F HN 0.031 nan 8.300 nan 0.000 0.579 326 A N 0.330 123.212 122.820 0.103 0.000 1.892 326 A HA -0.276 4.045 4.320 0.000 0.000 0.218 326 A C 2.422 180.017 177.584 0.018 0.000 1.188 326 A CA 2.038 54.072 52.037 -0.005 0.000 0.631 326 A CB -0.591 18.309 19.000 -0.166 0.000 0.822 326 A HN 0.351 nan 8.150 nan 0.000 0.447 327 K N -0.820 119.593 120.400 0.022 0.000 2.025 327 K HA -0.201 4.119 4.320 0.000 0.000 0.207 327 K C 2.285 178.973 176.600 0.146 0.000 1.049 327 K CA 1.651 58.001 56.287 0.106 0.000 0.933 327 K CB -0.204 32.421 32.500 0.208 0.000 0.714 327 K HN 0.559 nan 8.250 nan 0.000 0.438 328 Q N 0.097 120.012 119.800 0.191 0.000 2.096 328 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 328 Q C 2.032 178.102 176.000 0.116 0.000 0.982 328 Q CA 2.058 57.968 55.803 0.179 0.000 0.850 328 Q CB -0.240 28.655 28.738 0.262 0.000 0.901 328 Q HN 0.433 nan 8.270 nan 0.000 0.422 329 A N 0.795 123.686 122.820 0.118 0.000 1.877 329 A HA -0.151 4.169 4.320 0.000 0.000 0.216 329 A C 2.307 179.920 177.584 0.050 0.000 1.186 329 A CA 1.704 53.778 52.037 0.063 0.000 0.620 329 A CB -1.132 17.910 19.000 0.071 0.000 0.822 329 A HN 0.412 nan 8.150 nan 0.000 0.443 330 A N -0.228 122.626 122.820 0.057 0.000 1.908 330 A HA -0.228 4.092 4.320 0.000 0.000 0.218 330 A C 1.924 179.540 177.584 0.052 0.000 1.181 330 A CA 1.848 53.914 52.037 0.048 0.000 0.627 330 A CB -0.645 18.386 19.000 0.052 0.000 0.818 330 A HN 0.659 nan 8.150 nan 0.000 0.445 331 E N -0.538 119.702 120.200 0.066 0.000 2.038 331 E HA -0.262 4.089 4.350 0.000 0.000 0.195 331 E C 2.347 178.973 176.600 0.044 0.000 1.000 331 E CA 1.596 58.032 56.400 0.061 0.000 0.803 331 E CB -0.241 29.504 29.700 0.075 0.000 0.750 331 E HN 0.750 nan 8.360 nan 0.000 0.448 332 Q N 0.365 120.188 119.800 0.039 0.000 2.084 332 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 332 Q C 2.376 178.386 176.000 0.018 0.000 0.978 332 Q CA 1.016 56.832 55.803 0.023 0.000 0.844 332 Q CB -0.106 28.639 28.738 0.010 0.000 0.898 332 Q HN 0.308 nan 8.270 nan 0.000 0.426 333 L N -0.023 121.211 121.223 0.019 0.000 2.131 333 L HA -0.187 4.153 4.340 0.000 0.000 0.210 333 L C 2.603 179.484 176.870 0.018 0.000 1.092 333 L CA 1.097 55.946 54.840 0.016 0.000 0.759 333 L CB -0.277 41.791 42.059 0.016 0.000 0.903 333 L HN 0.168 nan 8.230 nan 0.000 0.435 334 R N 0.612 121.126 120.500 0.023 0.000 2.075 334 R HA -0.017 4.323 4.340 0.000 0.000 0.226 334 R C 0.572 176.885 176.300 0.022 0.000 1.114 334 R CA 0.657 56.772 56.100 0.024 0.000 0.972 334 R CB 0.345 30.662 30.300 0.029 0.000 0.869 334 R HN 0.299 nan 8.270 nan 0.000 0.437 335 R N -0.504 120.010 120.500 0.023 0.000 2.734 335 R HA 0.456 4.796 4.340 0.000 0.000 0.268 335 R C -0.991 175.320 176.300 0.019 0.000 1.785 335 R CA -0.415 55.697 56.100 0.021 0.000 1.461 335 R CB 1.415 31.729 30.300 0.024 0.000 1.308 335 R HN 0.200 nan 8.270 nan 0.000 0.586 336 G N 0.000 108.809 108.800 0.015 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925