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 2rcr_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVGVTAFGNF DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA DATA SEQUENCE ANQGPFPLPK PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP DATA SEQUENCE TGDPMKDGVG PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG DATA SEQUENCE LPVRGCDLEI AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS DATA SEQUENCE NRVHVNALSS DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS DATA SEQUENCE VVAAM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 V N 1.657 121.568 119.914 -0.005 0.000 3.882 2 V HA 0.311 4.432 4.120 0.002 0.000 0.239 2 V C -0.204 175.889 176.094 -0.001 0.000 1.099 2 V CA 0.278 62.577 62.300 -0.002 0.000 1.116 2 V CB 1.078 32.900 31.823 -0.002 0.000 0.886 2 V HN 0.999 nan 8.190 nan 0.000 0.489 3 G N 3.414 112.213 108.800 -0.002 0.000 2.991 3 G HA2 0.361 4.322 3.960 0.002 0.000 0.262 3 G HA3 0.361 4.322 3.960 0.002 0.000 0.262 3 G C 0.448 175.351 174.900 0.005 0.000 0.765 3 G CA 1.063 46.162 45.100 -0.002 0.000 2.051 3 G HN 0.763 nan 8.290 nan 0.000 0.602 4 V N -0.242 119.678 119.914 0.010 0.000 4.138 4 V HA 0.124 4.246 4.120 0.002 0.000 0.171 4 V C 1.553 177.667 176.094 0.034 0.000 1.315 4 V CA 0.469 62.780 62.300 0.018 0.000 1.238 4 V CB -0.574 31.257 31.823 0.013 0.000 1.358 4 V HN 0.261 nan 8.190 nan 0.000 0.587 5 T N 1.208 115.783 114.554 0.035 0.000 2.856 5 T HA 0.309 4.660 4.350 0.002 0.000 0.329 5 T C 0.985 175.736 174.700 0.084 0.000 1.094 5 T CA 0.837 62.975 62.100 0.064 0.000 1.112 5 T CB 1.093 69.990 68.868 0.048 0.000 1.009 5 T HN 0.592 nan 8.240 nan 0.000 0.550 6 A N 0.780 123.700 122.820 0.167 0.000 2.013 6 A HA 0.491 4.812 4.320 0.002 0.000 0.204 6 A C 0.526 178.191 177.584 0.133 0.000 1.262 6 A CA 0.265 52.410 52.037 0.181 0.000 0.800 6 A CB 0.133 19.312 19.000 0.298 0.000 0.909 6 A HN 0.617 nan 8.150 nan 0.000 0.472 7 F N -1.789 118.247 119.950 0.143 0.000 3.248 7 F HA 0.510 5.038 4.527 0.002 0.000 0.244 7 F C 1.804 177.672 175.800 0.113 0.000 1.581 7 F CA 0.147 58.226 58.000 0.131 0.000 0.959 7 F CB -0.057 39.043 39.000 0.167 0.000 1.844 7 F HN -0.043 nan 8.300 nan 0.000 0.343 8 G N 0.026 109.063 108.800 0.396 0.000 3.234 8 G HA2 0.191 4.152 3.960 0.002 0.000 0.221 8 G HA3 0.191 4.152 3.960 0.002 0.000 0.221 8 G C -0.801 174.181 174.900 0.137 0.000 1.229 8 G CA 0.403 45.627 45.100 0.207 0.000 0.909 8 G HN 0.566 nan 8.290 nan 0.000 0.510 9 N N -1.652 117.141 118.700 0.156 0.000 5.634 9 N HA -0.124 4.617 4.740 0.002 0.000 0.308 9 N C -1.367 174.045 175.510 -0.164 0.000 0.724 9 N CA -0.271 52.773 53.050 -0.010 0.000 0.889 9 N CB -1.228 37.196 38.487 -0.104 0.000 1.916 9 N HN 0.119 nan 8.380 nan 0.000 0.751 10 F N 0.692 120.696 119.950 0.090 0.000 2.708 10 F HA 0.264 4.792 4.527 0.002 0.000 0.344 10 F C 0.258 176.102 175.800 0.073 0.000 1.447 10 F CA -0.803 57.242 58.000 0.075 0.000 1.140 10 F CB 0.511 39.572 39.000 0.101 0.000 1.657 10 F HN 0.099 nan 8.300 nan 0.000 0.598 11 D N 1.803 122.271 120.400 0.112 0.000 2.506 11 D HA -0.060 4.581 4.640 0.002 0.000 0.234 11 D C 1.326 177.694 176.300 0.112 0.000 1.143 11 D CA 0.221 54.271 54.000 0.083 0.000 0.871 11 D CB 1.155 41.965 40.800 0.016 0.000 1.190 11 D HN 0.288 nan 8.370 nan 0.000 0.459 12 L N 4.176 125.454 121.223 0.092 0.000 2.079 12 L HA -0.205 4.136 4.340 0.002 0.000 0.210 12 L C 2.362 179.274 176.870 0.069 0.000 1.081 12 L CA 1.879 56.770 54.840 0.085 0.000 0.752 12 L CB -1.514 40.582 42.059 0.062 0.000 0.896 12 L HN 0.569 nan 8.230 nan 0.000 0.433 13 A N -1.746 121.103 122.820 0.049 0.000 1.940 13 A HA -0.244 4.077 4.320 0.002 0.000 0.219 13 A C 2.563 180.168 177.584 0.034 0.000 1.176 13 A CA 1.926 53.984 52.037 0.035 0.000 0.631 13 A CB -0.785 18.225 19.000 0.018 0.000 0.814 13 A HN 0.479 nan 8.150 nan 0.000 0.446 14 S N -0.124 115.596 115.700 0.033 0.000 2.365 14 S HA -0.198 4.273 4.470 0.002 0.000 0.221 14 S C 1.954 176.576 174.600 0.037 0.000 1.037 14 S CA 1.882 60.090 58.200 0.014 0.000 1.060 14 S CB -0.649 62.569 63.200 0.031 0.000 0.974 14 S HN 0.669 nan 8.310 nan 0.000 0.427 15 L N 0.704 121.976 121.223 0.081 0.000 2.131 15 L HA 0.150 4.492 4.340 0.002 0.000 0.210 15 L C 2.475 179.399 176.870 0.090 0.000 1.092 15 L CA 1.475 56.377 54.840 0.104 0.000 0.759 15 L CB -1.092 41.026 42.059 0.098 0.000 0.903 15 L HN 0.256 nan 8.230 nan 0.000 0.435 16 A N 1.065 123.931 122.820 0.077 0.000 1.915 16 A HA -0.226 4.096 4.320 0.002 0.000 0.220 16 A C 2.333 180.003 177.584 0.144 0.000 1.198 16 A CA 2.431 54.518 52.037 0.084 0.000 0.647 16 A CB -0.761 18.279 19.000 0.066 0.000 0.825 16 A HN 0.449 nan 8.150 nan 0.000 0.456 17 I N -2.383 118.276 120.570 0.149 0.000 2.500 17 I HA -0.111 4.060 4.170 0.002 0.000 0.252 17 I C 2.304 178.564 176.117 0.239 0.000 1.142 17 I CA 1.037 62.500 61.300 0.272 0.000 1.451 17 I CB -1.143 36.914 38.000 0.096 0.000 1.093 17 I HN 0.506 nan 8.210 nan 0.000 0.430 18 Y N 2.122 122.374 120.300 -0.080 0.000 2.200 18 Y HA -0.201 4.350 4.550 0.003 0.000 0.290 18 Y C 2.792 178.602 175.900 -0.150 0.000 1.137 18 Y CA 1.169 59.197 58.100 -0.121 0.000 1.163 18 Y CB -0.448 37.930 38.460 -0.137 0.000 0.988 18 Y HN 0.098 nan 8.280 nan 0.000 0.518 19 S N 0.520 116.112 115.700 -0.180 0.000 2.359 19 S HA -0.264 4.207 4.470 0.002 0.000 0.222 19 S C 1.839 176.193 174.600 -0.410 0.000 1.038 19 S CA 1.690 59.571 58.200 -0.531 0.000 1.051 19 S CB -1.238 61.838 63.200 -0.207 0.000 0.944 19 S HN 0.596 nan 8.310 nan 0.000 0.433 20 F N 1.340 121.240 119.950 -0.083 0.000 2.069 20 F HA -0.132 4.397 4.527 0.002 0.000 0.298 20 F C 1.872 177.768 175.800 0.159 0.000 1.113 20 F CA 1.109 59.166 58.000 0.095 0.000 1.214 20 F CB -0.838 38.279 39.000 0.195 0.000 0.978 20 F HN 0.170 nan 8.300 nan 0.000 0.474 21 W N 0.841 121.860 121.300 -0.467 0.000 2.329 21 W HA -0.199 4.462 4.660 0.002 0.000 0.324 21 W C 2.776 179.086 176.519 -0.348 0.000 1.222 21 W CA 2.227 59.252 57.345 -0.534 0.000 1.270 21 W CB -1.206 28.168 29.460 -0.143 0.000 1.167 21 W HN 0.127 nan 8.180 nan 0.000 0.467 22 I N -0.972 119.557 120.570 -0.069 0.000 2.202 22 I HA -0.330 3.842 4.170 0.002 0.000 0.242 22 I C 2.205 178.402 176.117 0.133 0.000 1.091 22 I CA 1.598 62.871 61.300 -0.044 0.000 1.368 22 I CB -0.497 37.359 38.000 -0.240 0.000 1.058 22 I HN -0.156 nan 8.210 nan 0.000 0.410 23 F N 1.332 121.211 119.950 -0.118 0.000 2.307 23 F HA -0.195 4.333 4.527 0.002 0.000 0.301 23 F C 2.551 178.309 175.800 -0.070 0.000 1.076 23 F CA 1.344 59.303 58.000 -0.070 0.000 1.383 23 F CB -1.889 37.093 39.000 -0.029 0.000 1.055 23 F HN 0.126 nan 8.300 nan 0.000 0.526 24 L N -0.189 121.050 121.223 0.027 0.000 2.023 24 L HA 0.194 4.535 4.340 0.002 0.000 0.205 24 L C 2.717 179.557 176.870 -0.050 0.000 1.073 24 L CA 1.877 56.645 54.840 -0.120 0.000 0.745 24 L CB -1.865 39.886 42.059 -0.514 0.000 0.900 24 L HN 0.188 nan 8.230 nan 0.000 0.435 25 A N 0.150 122.945 122.820 -0.042 0.000 2.032 25 A HA 0.003 4.325 4.320 0.002 0.000 0.221 25 A C 2.631 180.289 177.584 0.124 0.000 1.165 25 A CA 2.068 54.123 52.037 0.030 0.000 0.645 25 A CB -1.567 17.466 19.000 0.055 0.000 0.807 25 A HN 1.073 nan 8.150 nan 0.000 0.453 26 G N 0.538 109.416 108.800 0.130 0.000 2.806 26 G HA2 -0.261 3.701 3.960 0.002 0.000 0.214 26 G HA3 -0.261 3.701 3.960 0.002 0.000 0.214 26 G C 1.504 176.539 174.900 0.224 0.000 1.331 26 G CA 1.525 46.719 45.100 0.157 0.000 0.807 26 G HN 1.025 nan 8.290 nan 0.000 0.644 27 L N 0.792 122.087 121.223 0.120 0.000 2.012 27 L HA -0.260 4.082 4.340 0.002 0.000 0.236 27 L C 2.547 179.484 176.870 0.112 0.000 1.099 27 L CA 2.439 57.338 54.840 0.099 0.000 0.821 27 L CB -0.721 41.370 42.059 0.053 0.000 0.918 27 L HN 0.409 nan 8.230 nan 0.000 0.445 28 I N -1.452 119.157 120.570 0.065 0.000 4.557 28 I HA -0.511 3.660 4.170 0.002 0.000 0.082 28 I C 2.278 178.382 176.117 -0.021 0.000 0.675 28 I CA 2.283 63.591 61.300 0.014 0.000 0.819 28 I CB -1.060 36.954 38.000 0.023 0.000 0.692 28 I HN 0.445 nan 8.210 nan 0.000 0.291 29 Y N 0.044 120.250 120.300 -0.157 0.000 2.215 29 Y HA -0.324 4.227 4.550 0.002 0.000 0.282 29 Y C 1.934 177.536 175.900 -0.496 0.000 1.207 29 Y CA 2.127 59.999 58.100 -0.380 0.000 1.196 29 Y CB -0.259 37.832 38.460 -0.615 0.000 0.969 29 Y HN 0.238 nan 8.280 nan 0.000 0.528 30 Y N -3.040 117.322 120.300 0.103 0.000 2.504 30 Y HA 0.016 4.567 4.550 0.002 0.000 0.235 30 Y C 1.940 177.825 175.900 -0.025 0.000 1.024 30 Y CA 0.181 58.304 58.100 0.038 0.000 1.161 30 Y CB -1.325 37.150 38.460 0.025 0.000 1.045 30 Y HN -0.136 nan 8.280 nan 0.000 0.480 31 L N 0.821 122.150 121.223 0.177 0.000 1.933 31 L HA -0.289 4.052 4.340 0.002 0.000 0.220 31 L C 2.428 179.308 176.870 0.018 0.000 1.078 31 L CA 2.223 57.102 54.840 0.066 0.000 0.773 31 L CB -1.141 40.947 42.059 0.047 0.000 0.890 31 L HN 0.489 nan 8.230 nan 0.000 0.434 32 Q N -1.511 118.297 119.800 0.014 0.000 2.389 32 Q HA -0.183 4.158 4.340 0.002 0.000 0.213 32 Q C 1.447 177.410 176.000 -0.060 0.000 0.989 32 Q CA 1.904 57.696 55.803 -0.018 0.000 0.891 32 Q CB -0.129 28.598 28.738 -0.017 0.000 0.923 32 Q HN 0.654 nan 8.270 nan 0.000 0.455 33 T N -0.344 114.156 114.554 -0.090 0.000 4.593 33 T HA -0.063 4.289 4.350 0.002 0.000 0.208 33 T C 0.277 174.905 174.700 -0.120 0.000 0.748 33 T CA 0.644 62.645 62.100 -0.163 0.000 2.311 33 T CB 0.011 68.719 68.868 -0.267 0.000 1.788 33 T HN 0.394 nan 8.240 nan 0.000 0.291 34 E N -0.096 120.025 120.200 -0.132 0.000 3.799 34 E HA -0.189 4.163 4.350 0.002 0.000 0.320 34 E C 0.589 177.121 176.600 -0.114 0.000 0.760 34 E CA 0.753 57.095 56.400 -0.098 0.000 1.153 34 E CB -1.988 27.687 29.700 -0.042 0.000 1.589 34 E HN 0.626 nan 8.360 nan 0.000 0.448 35 N N -0.103 118.504 118.700 -0.155 0.000 2.567 35 N HA 0.050 4.791 4.740 0.002 0.000 0.195 35 N C 1.396 176.797 175.510 -0.182 0.000 1.242 35 N CA 0.373 53.344 53.050 -0.132 0.000 0.884 35 N CB 0.002 38.410 38.487 -0.132 0.000 1.007 35 N HN 0.210 nan 8.380 nan 0.000 0.450 36 M N -0.494 118.918 119.600 -0.314 0.000 2.313 36 M HA 0.185 4.666 4.480 0.002 0.000 0.273 36 M C 1.209 177.422 176.300 -0.146 0.000 1.049 36 M CA -0.140 54.806 55.300 -0.590 0.000 1.004 36 M CB 0.555 32.541 32.600 -1.024 0.000 1.461 36 M HN 0.024 nan 8.290 nan 0.000 0.514 37 R N 0.867 121.329 120.500 -0.064 0.000 2.152 37 R HA 0.017 4.359 4.340 0.002 0.000 0.232 37 R C 0.010 176.340 176.300 0.050 0.000 1.117 37 R CA 0.977 57.079 56.100 0.004 0.000 0.981 37 R CB 0.034 30.338 30.300 0.007 0.000 0.870 37 R HN 0.322 nan 8.270 nan 0.000 0.451 38 E N -0.685 119.567 120.200 0.086 0.000 2.266 38 E HA 0.292 4.644 4.350 0.002 0.000 0.268 38 E C -0.041 176.684 176.600 0.209 0.000 0.879 38 E CA -0.432 56.028 56.400 0.100 0.000 0.762 38 E CB 1.878 31.604 29.700 0.042 0.000 1.199 38 E HN 0.259 nan 8.360 nan 0.000 0.422 39 G N 2.261 111.129 108.800 0.112 0.000 2.272 39 G HA2 -0.279 3.682 3.960 0.002 0.000 0.280 39 G HA3 -0.279 3.682 3.960 0.002 0.000 0.280 39 G C -0.757 174.062 174.900 -0.134 0.000 1.067 39 G CA 0.375 45.471 45.100 -0.007 0.000 0.902 39 G HN 0.342 nan 8.290 nan 0.000 0.500 40 Y N -1.296 118.998 120.300 -0.011 0.000 2.521 40 Y HA 0.467 5.019 4.550 0.003 0.000 0.332 40 Y C -1.913 173.989 175.900 0.004 0.000 1.121 40 Y CA -1.580 56.519 58.100 -0.002 0.000 1.037 40 Y CB 1.668 40.126 38.460 -0.003 0.000 1.330 40 Y HN 0.129 nan 8.280 nan 0.000 0.452 41 P HA 0.138 nan 4.420 nan 0.000 0.280 41 P C -1.021 176.239 177.300 -0.067 0.000 1.278 41 P CA -0.284 62.886 63.100 0.116 0.000 0.787 41 P CB 0.691 32.446 31.700 0.093 0.000 1.163 42 L N -0.526 120.634 121.223 -0.105 0.000 2.387 42 L HA 0.261 4.603 4.340 0.002 0.000 0.266 42 L C 0.839 177.663 176.870 -0.077 0.000 1.059 42 L CA -0.263 54.477 54.840 -0.167 0.000 0.801 42 L CB -0.193 41.751 42.059 -0.191 0.000 1.223 42 L HN 0.325 nan 8.230 nan 0.000 0.456 43 E N 1.930 122.081 120.200 -0.081 0.000 2.159 43 E HA 0.052 4.403 4.350 0.002 0.000 0.272 43 E C -0.598 175.983 176.600 -0.031 0.000 1.138 43 E CA 0.069 56.438 56.400 -0.051 0.000 0.915 43 E CB 0.320 29.986 29.700 -0.057 0.000 1.028 43 E HN 0.351 nan 8.360 nan 0.000 0.423 44 N N 2.544 121.233 118.700 -0.018 0.000 2.531 44 N HA 0.260 5.001 4.740 0.002 0.000 0.290 44 N C -0.499 175.007 175.510 -0.006 0.000 1.257 44 N CA -0.306 52.740 53.050 -0.008 0.000 0.863 44 N CB 1.433 39.920 38.487 0.001 0.000 1.320 44 N HN 0.402 nan 8.380 nan 0.000 0.538 45 E N -0.300 119.899 120.200 -0.002 0.000 2.538 45 E HA 0.455 4.807 4.350 0.002 0.000 0.232 45 E C -1.292 175.308 176.600 0.000 0.000 0.830 45 E CA -0.760 55.639 56.400 -0.002 0.000 0.916 45 E CB 0.873 30.573 29.700 -0.000 0.000 1.567 45 E HN 0.340 nan 8.360 nan 0.000 0.389 46 D N -0.604 119.796 120.400 0.000 0.000 2.502 46 D HA 0.526 5.167 4.640 0.002 0.000 0.249 46 D C -0.307 175.994 176.300 0.001 0.000 1.092 46 D CA -0.321 53.680 54.000 0.001 0.000 0.839 46 D CB 1.829 42.629 40.800 0.000 0.000 1.264 46 D HN 0.654 nan 8.370 nan 0.000 0.511 47 G N 1.025 109.826 108.800 0.001 0.000 3.551 47 G HA2 0.285 4.246 3.960 0.002 0.000 0.174 47 G HA3 0.285 4.246 3.960 0.002 0.000 0.174 47 G C 0.265 175.166 174.900 0.000 0.000 1.280 47 G CA -0.027 45.073 45.100 0.001 0.000 1.236 47 G HN 0.430 nan 8.290 nan 0.000 0.731 48 T N 0.712 115.266 114.554 -0.000 0.000 3.210 48 T HA 0.521 4.873 4.350 0.002 0.000 0.290 48 T C -0.742 173.957 174.700 -0.002 0.000 1.229 48 T CA 0.226 62.326 62.100 -0.001 0.000 0.920 48 T CB -0.662 68.205 68.868 -0.001 0.000 2.279 48 T HN 0.321 nan 8.240 nan 0.000 0.552 49 P HA 0.247 nan 4.420 nan 0.000 0.198 49 P C 0.061 177.358 177.300 -0.005 0.000 1.043 49 P CA 0.492 63.589 63.100 -0.004 0.000 0.892 49 P CB -0.838 30.859 31.700 -0.005 0.000 0.701 50 A N -0.492 122.325 122.820 -0.006 0.000 2.327 50 A HA 0.587 4.908 4.320 0.002 0.000 0.283 50 A C 0.145 177.727 177.584 -0.004 0.000 1.127 50 A CA -0.205 51.828 52.037 -0.007 0.000 0.810 50 A CB 0.035 19.028 19.000 -0.011 0.000 1.066 50 A HN 0.434 nan 8.150 nan 0.000 0.492 51 A N 1.872 124.691 122.820 -0.002 0.000 2.440 51 A HA 0.244 4.565 4.320 0.002 0.000 0.251 51 A C 0.489 178.074 177.584 0.002 0.000 1.089 51 A CA -0.305 51.733 52.037 0.001 0.000 0.779 51 A CB -0.374 18.628 19.000 0.004 0.000 1.022 51 A HN 0.897 nan 8.150 nan 0.000 0.492 52 N N 1.796 120.498 118.700 0.003 0.000 3.167 52 N HA 0.150 4.892 4.740 0.002 0.000 0.318 52 N C -0.780 174.735 175.510 0.008 0.000 1.268 52 N CA 0.234 53.287 53.050 0.004 0.000 1.197 52 N CB -0.308 38.182 38.487 0.005 0.000 1.464 52 N HN 0.707 nan 8.380 nan 0.000 0.555 53 Q N -1.471 118.335 119.800 0.009 0.000 3.284 53 Q HA 0.058 4.400 4.340 0.002 0.000 0.150 53 Q C -1.201 174.814 176.000 0.024 0.000 0.984 53 Q CA -0.201 55.612 55.803 0.017 0.000 1.126 53 Q CB -0.444 28.305 28.738 0.018 0.000 1.995 53 Q HN 0.498 nan 8.270 nan 0.000 0.604 54 G N 1.616 110.440 108.800 0.040 0.000 2.384 54 G HA2 0.511 4.472 3.960 0.002 0.000 0.300 54 G HA3 0.511 4.472 3.960 0.002 0.000 0.300 54 G C -2.755 172.205 174.900 0.100 0.000 1.582 54 G CA -0.577 44.560 45.100 0.062 0.000 0.875 54 G HN 0.427 nan 8.290 nan 0.000 0.628 55 P HA 0.692 nan 4.420 nan 0.000 0.296 55 P C 0.032 177.488 177.300 0.260 0.000 1.295 55 P CA -0.127 63.092 63.100 0.198 0.000 0.754 55 P CB 0.425 32.267 31.700 0.238 0.000 1.311 56 F N -2.483 117.514 119.950 0.078 0.000 3.191 56 F HA 0.105 4.634 4.527 0.003 0.000 0.420 56 F C -1.685 174.156 175.800 0.067 0.000 1.028 56 F CA -0.353 57.684 58.000 0.062 0.000 0.712 56 F CB -1.410 37.620 39.000 0.049 0.000 1.739 56 F HN 0.136 nan 8.300 nan 0.000 0.477 57 P HA -0.011 nan 4.420 nan 0.000 0.222 57 P C 0.554 177.808 177.300 -0.077 0.000 1.147 57 P CA 0.690 63.769 63.100 -0.035 0.000 0.790 57 P CB -0.016 31.739 31.700 0.093 0.000 0.780 58 L N 2.121 123.304 121.223 -0.068 0.000 2.906 58 L HA -0.113 4.229 4.340 0.002 0.000 0.292 58 L C -1.180 175.646 176.870 -0.073 0.000 1.130 58 L CA -0.249 54.549 54.840 -0.069 0.000 0.940 58 L CB -0.760 41.294 42.059 -0.009 0.000 1.336 58 L HN 0.082 nan 8.230 nan 0.000 0.469 59 P HA 0.081 nan 4.420 nan 0.000 0.321 59 P C -1.128 176.154 177.300 -0.030 0.000 1.338 59 P CA -0.284 62.791 63.100 -0.041 0.000 0.764 59 P CB 0.254 31.937 31.700 -0.030 0.000 1.641 60 K N -0.711 119.678 120.400 -0.018 0.000 2.166 60 K HA 0.520 4.842 4.320 0.002 0.000 0.245 60 K C -2.590 174.015 176.600 0.008 0.000 0.967 60 K CA -2.108 54.175 56.287 -0.007 0.000 0.863 60 K CB 0.162 32.654 32.500 -0.013 0.000 1.107 60 K HN 0.168 nan 8.250 nan 0.000 0.436 61 P HA 0.060 nan 4.420 nan 0.000 0.269 61 P C -1.066 176.254 177.300 0.033 0.000 1.209 61 P CA -0.125 62.995 63.100 0.034 0.000 0.776 61 P CB 0.413 32.132 31.700 0.032 0.000 0.876 62 K N 1.423 121.866 120.400 0.070 0.000 2.575 62 K HA 0.232 4.554 4.320 0.002 0.000 0.236 62 K C -0.090 176.585 176.600 0.125 0.000 0.976 62 K CA -0.413 55.911 56.287 0.061 0.000 0.985 62 K CB 1.122 33.683 32.500 0.103 0.000 1.198 62 K HN 0.474 nan 8.250 nan 0.000 0.464 63 T N -0.374 114.199 114.554 0.032 0.000 2.834 63 T HA 0.276 4.627 4.350 0.002 0.000 0.298 63 T C -0.067 174.625 174.700 -0.013 0.000 0.966 63 T CA -0.104 62.030 62.100 0.057 0.000 1.141 63 T CB -0.048 68.826 68.868 0.009 0.000 0.905 63 T HN 0.173 nan 8.240 nan 0.000 0.535 64 F N 3.087 123.030 119.950 -0.011 0.000 2.347 64 F HA 0.442 4.971 4.527 0.003 0.000 0.366 64 F C 0.557 176.345 175.800 -0.020 0.000 1.107 64 F CA -1.408 56.583 58.000 -0.016 0.000 1.058 64 F CB 1.166 40.158 39.000 -0.014 0.000 1.236 64 F HN 0.536 nan 8.300 nan 0.000 0.456 65 I N 6.172 126.781 120.570 0.065 0.000 2.213 65 I HA 0.078 4.250 4.170 0.002 0.000 0.295 65 I C 0.414 176.551 176.117 0.034 0.000 1.172 65 I CA -0.221 61.100 61.300 0.035 0.000 1.443 65 I CB -0.542 37.452 38.000 -0.010 0.000 1.491 65 I HN 0.445 nan 8.210 nan 0.000 0.652 66 L N 5.477 126.737 121.223 0.062 0.000 2.627 66 L HA -0.191 4.150 4.340 0.002 0.000 0.337 66 L C -0.589 176.234 176.870 -0.079 0.000 1.327 66 L CA -0.251 54.600 54.840 0.019 0.000 0.832 66 L CB -0.307 41.760 42.059 0.013 0.000 1.020 66 L HN 0.329 nan 8.230 nan 0.000 0.603 67 P HA -0.103 nan 4.420 nan 0.000 0.210 67 P C -0.289 176.624 177.300 -0.645 0.000 1.189 67 P CA 1.598 64.378 63.100 -0.534 0.000 0.920 67 P CB 0.046 31.282 31.700 -0.773 0.000 0.782 68 H N -3.220 115.865 119.070 0.024 0.000 2.894 68 H HA 0.622 5.179 4.556 0.002 0.000 0.368 68 H C 0.737 176.074 175.328 0.015 0.000 1.181 68 H CA -0.498 55.559 56.048 0.016 0.000 1.146 68 H CB 0.824 30.594 29.762 0.013 0.000 1.839 68 H HN 0.418 nan 8.280 nan 0.000 0.557 69 G N 0.799 109.676 108.800 0.129 0.000 2.645 69 G HA2 -0.237 3.724 3.960 0.002 0.000 0.239 69 G HA3 -0.237 3.724 3.960 0.002 0.000 0.239 69 G C -0.532 174.394 174.900 0.043 0.000 1.331 69 G CA -0.393 44.750 45.100 0.071 0.000 0.890 69 G HN 0.936 nan 8.290 nan 0.000 0.572 70 R N 0.913 121.433 120.500 0.033 0.000 2.399 70 R HA 0.441 4.783 4.340 0.002 0.000 0.324 70 R C 0.311 176.627 176.300 0.025 0.000 1.030 70 R CA 0.229 56.344 56.100 0.025 0.000 0.984 70 R CB -0.297 30.016 30.300 0.021 0.000 0.961 70 R HN 1.764 nan 8.270 nan 0.000 0.433 71 G N 2.547 111.360 108.800 0.023 0.000 2.603 71 G HA2 0.460 4.421 3.960 0.002 0.000 0.324 71 G HA3 0.460 4.421 3.960 0.002 0.000 0.324 71 G C -1.068 173.854 174.900 0.038 0.000 1.178 71 G CA -0.427 44.690 45.100 0.028 0.000 1.023 71 G HN 0.585 nan 8.290 nan 0.000 0.482 72 T N 1.794 116.376 114.554 0.047 0.000 3.829 72 T HA 0.299 4.651 4.350 0.002 0.000 0.332 72 T C -0.936 173.800 174.700 0.060 0.000 0.845 72 T CA -0.366 61.767 62.100 0.054 0.000 1.010 72 T CB 0.811 69.701 68.868 0.036 0.000 1.051 72 T HN 0.557 nan 8.240 nan 0.000 0.465 73 L N 3.218 124.496 121.223 0.093 0.000 2.595 73 L HA 0.459 4.800 4.340 0.002 0.000 0.259 73 L C -0.373 176.574 176.870 0.128 0.000 1.033 73 L CA -0.234 54.652 54.840 0.076 0.000 0.901 73 L CB 1.127 43.203 42.059 0.028 0.000 1.151 73 L HN 0.632 nan 8.230 nan 0.000 0.453 74 T N 1.143 115.761 114.554 0.106 0.000 2.779 74 T HA 0.182 4.533 4.350 0.002 0.000 0.296 74 T C 1.589 176.343 174.700 0.089 0.000 0.938 74 T CA -0.617 61.561 62.100 0.131 0.000 1.119 74 T CB 1.531 70.451 68.868 0.086 0.000 0.891 74 T HN 0.292 nan 8.240 nan 0.000 0.526 75 V N 4.025 124.003 119.914 0.107 0.000 2.392 75 V HA -0.082 4.039 4.120 0.002 0.000 0.249 75 V C -0.287 175.831 176.094 0.040 0.000 1.059 75 V CA 1.303 63.622 62.300 0.032 0.000 1.051 75 V CB -1.482 30.348 31.823 0.013 0.000 0.658 75 V HN 0.821 nan 8.190 nan 0.000 0.455 76 P HA 0.034 nan 4.420 nan 0.000 0.279 76 P C 0.749 178.076 177.300 0.046 0.000 1.451 76 P CA 0.582 63.711 63.100 0.049 0.000 0.783 76 P CB -0.698 31.028 31.700 0.045 0.000 1.490 77 G N 2.732 111.556 108.800 0.040 0.000 2.664 77 G HA2 0.109 4.070 3.960 0.002 0.000 0.242 77 G HA3 0.109 4.070 3.960 0.002 0.000 0.242 77 G C -0.833 174.087 174.900 0.033 0.000 1.225 77 G CA -0.891 44.229 45.100 0.033 0.000 0.849 77 G HN 0.078 nan 8.290 nan 0.000 0.581 78 P HA -0.122 nan 4.420 nan 0.000 0.214 78 P C 0.914 178.225 177.300 0.019 0.000 1.163 78 P CA 1.391 64.506 63.100 0.025 0.000 0.883 78 P CB 0.185 31.897 31.700 0.020 0.000 0.788 79 E N -1.043 119.165 120.200 0.014 0.000 3.211 79 E HA -0.372 3.979 4.350 0.002 0.000 0.393 79 E C 0.916 177.515 176.600 -0.001 0.000 1.515 79 E CA 2.325 58.728 56.400 0.006 0.000 1.385 79 E CB -1.686 28.018 29.700 0.006 0.000 1.616 79 E HN 0.344 nan 8.360 nan 0.000 0.489 80 S N -1.134 114.560 115.700 -0.010 0.000 4.152 80 S HA -0.323 4.149 4.470 0.002 0.000 0.624 80 S C 0.525 175.107 174.600 -0.030 0.000 1.875 80 S CA 2.599 60.786 58.200 -0.022 0.000 4.242 80 S CB -1.595 61.595 63.200 -0.016 0.000 0.203 80 S HN 1.119 nan 8.310 nan 0.000 0.467 81 E N -0.508 119.676 120.200 -0.027 0.000 0.704 81 E HA 0.100 4.451 4.350 0.002 0.000 0.145 81 E C -1.562 175.019 176.600 -0.032 0.000 2.533 81 E CA 0.437 56.817 56.400 -0.032 0.000 1.524 81 E CB -1.061 28.607 29.700 -0.052 0.000 0.386 81 E HN 0.807 nan 8.360 nan 0.000 0.897 82 D N 0.123 120.496 120.400 -0.045 0.000 3.131 82 D HA -0.083 4.558 4.640 0.002 0.000 0.209 82 D C -0.504 175.775 176.300 -0.036 0.000 1.028 82 D CA 0.441 54.416 54.000 -0.041 0.000 0.957 82 D CB -0.222 40.561 40.800 -0.028 0.000 1.059 82 D HN 0.105 nan 8.370 nan 0.000 0.448 83 R N 0.271 120.745 120.500 -0.043 0.000 2.580 83 R HA 0.456 4.797 4.340 0.002 0.000 0.267 83 R C -2.173 174.097 176.300 -0.050 0.000 1.125 83 R CA -1.277 54.806 56.100 -0.029 0.000 1.188 83 R CB -0.564 29.729 30.300 -0.012 0.000 1.155 83 R HN -0.049 nan 8.270 nan 0.000 0.586 84 P HA 0.021 nan 4.420 nan 0.000 0.258 84 P C -0.563 176.682 177.300 -0.092 0.000 1.172 84 P CA 0.746 63.824 63.100 -0.036 0.000 0.762 84 P CB -0.002 31.704 31.700 0.010 0.000 0.764 85 I N -0.375 120.140 120.570 -0.092 0.000 2.590 85 I HA 0.590 4.762 4.170 0.002 0.000 0.283 85 I C -0.024 176.041 176.117 -0.086 0.000 1.154 85 I CA -0.943 60.286 61.300 -0.119 0.000 1.067 85 I CB 1.949 39.856 38.000 -0.155 0.000 1.243 85 I HN 0.198 nan 8.210 nan 0.000 0.451 86 A N 7.009 129.786 122.820 -0.073 0.000 2.310 86 A HA 0.413 4.735 4.320 0.002 0.000 0.230 86 A C 0.455 178.015 177.584 -0.041 0.000 1.294 86 A CA -0.020 51.988 52.037 -0.048 0.000 0.898 86 A CB -0.485 18.492 19.000 -0.039 0.000 0.917 86 A HN 0.721 nan 8.150 nan 0.000 0.491 87 L N 1.233 122.419 121.223 -0.062 0.000 2.283 87 L HA 0.432 4.773 4.340 0.002 0.000 0.287 87 L C 0.823 177.686 176.870 -0.012 0.000 1.073 87 L CA -0.521 54.296 54.840 -0.039 0.000 0.822 87 L CB 1.068 43.067 42.059 -0.100 0.000 1.186 87 L HN 0.387 nan 8.230 nan 0.000 0.436 88 A N 5.422 128.270 122.820 0.047 0.000 2.250 88 A HA 0.686 5.007 4.320 0.002 0.000 0.283 88 A C 0.257 177.941 177.584 0.167 0.000 1.206 88 A CA -0.559 51.522 52.037 0.073 0.000 0.840 88 A CB 0.503 19.531 19.000 0.047 0.000 1.220 88 A HN 0.608 nan 8.150 nan 0.000 0.505 89 R N -1.432 119.146 120.500 0.130 0.000 2.517 89 R HA 0.571 4.913 4.340 0.002 0.000 0.250 89 R C 0.768 177.092 176.300 0.040 0.000 1.213 89 R CA 0.421 56.592 56.100 0.119 0.000 1.146 89 R CB -0.521 29.823 30.300 0.074 0.000 1.279 89 R HN 0.936 nan 8.270 nan 0.000 0.597 90 T N -4.902 109.646 114.554 -0.010 0.000 3.525 90 T HA 0.400 4.752 4.350 0.002 0.000 0.286 90 T C 0.617 175.257 174.700 -0.100 0.000 0.944 90 T CA 0.302 62.383 62.100 -0.031 0.000 1.063 90 T CB -0.004 68.864 68.868 0.000 0.000 1.179 90 T HN 0.594 nan 8.240 nan 0.000 0.493 91 A N 0.224 122.970 122.820 -0.122 0.000 3.423 91 A HA 0.906 5.227 4.320 0.002 0.000 0.226 91 A C 0.482 177.981 177.584 -0.141 0.000 1.055 91 A CA 0.214 52.082 52.037 -0.281 0.000 0.786 91 A CB 0.777 19.291 19.000 -0.810 0.000 1.400 91 A HN 0.406 nan 8.150 nan 0.000 0.673 92 V N -0.149 119.673 119.914 -0.152 0.000 3.604 92 V HA 0.220 4.342 4.120 0.002 0.000 0.277 92 V C 0.849 176.969 176.094 0.043 0.000 1.399 92 V CA 1.179 63.454 62.300 -0.041 0.000 1.034 92 V CB 0.624 32.410 31.823 -0.061 0.000 0.824 92 V HN 0.821 nan 8.190 nan 0.000 0.439 93 S N 0.172 115.962 115.700 0.151 0.000 2.585 93 S HA 0.280 4.751 4.470 0.002 0.000 0.277 93 S C 0.232 174.923 174.600 0.151 0.000 1.241 93 S CA -0.452 57.867 58.200 0.199 0.000 1.041 93 S CB 1.168 64.555 63.200 0.311 0.000 0.987 93 S HN 0.470 nan 8.310 nan 0.000 0.512 94 E N 2.818 123.068 120.200 0.082 0.000 2.346 94 E HA 0.255 4.606 4.350 0.002 0.000 0.317 94 E C 0.761 177.369 176.600 0.012 0.000 1.404 94 E CA -0.068 56.364 56.400 0.053 0.000 1.534 94 E CB -0.265 29.462 29.700 0.044 0.000 1.309 94 E HN 0.867 nan 8.360 nan 0.000 0.499 95 G N 0.868 109.656 108.800 -0.020 0.000 3.611 95 G HA2 -0.070 3.891 3.960 0.002 0.000 0.207 95 G HA3 -0.070 3.891 3.960 0.002 0.000 0.207 95 G C -0.006 174.763 174.900 -0.218 0.000 1.548 95 G CA -0.581 44.439 45.100 -0.133 0.000 0.855 95 G HN 0.227 nan 8.290 nan 0.000 0.804 96 F N 4.663 124.541 119.950 -0.119 0.000 2.580 96 F HA 0.183 4.712 4.527 0.002 0.000 0.398 96 F C -0.724 174.894 175.800 -0.302 0.000 1.023 96 F CA -1.009 56.897 58.000 -0.157 0.000 1.188 96 F CB 0.176 39.103 39.000 -0.120 0.000 1.005 96 F HN 0.039 nan 8.300 nan 0.000 0.546 97 P HA -0.027 nan 4.420 nan 0.000 0.273 97 P C -1.123 175.955 177.300 -0.370 0.000 1.252 97 P CA 0.118 63.094 63.100 -0.207 0.000 0.809 97 P CB 0.476 32.141 31.700 -0.057 0.000 1.017 98 H N -1.710 117.381 119.070 0.036 0.000 2.689 98 H HA 0.622 5.179 4.556 0.002 0.000 0.346 98 H C -0.260 175.087 175.328 0.030 0.000 1.037 98 H CA -0.751 55.316 56.048 0.030 0.000 1.234 98 H CB 1.296 31.067 29.762 0.014 0.000 1.572 98 H HN 0.503 nan 8.280 nan 0.000 0.524 99 A N 3.779 126.681 122.820 0.136 0.000 2.279 99 A HA 0.606 4.927 4.320 0.002 0.000 0.303 99 A C -2.294 175.344 177.584 0.090 0.000 1.108 99 A CA -1.748 50.349 52.037 0.100 0.000 0.830 99 A CB 0.080 19.122 19.000 0.070 0.000 1.106 99 A HN 0.511 nan 8.150 nan 0.000 0.493 100 P HA 0.247 nan 4.420 nan 0.000 0.271 100 P C -0.216 177.101 177.300 0.029 0.000 1.238 100 P CA 0.250 63.380 63.100 0.050 0.000 0.794 100 P CB 0.364 32.098 31.700 0.056 0.000 0.959 101 T N -0.706 113.850 114.554 0.003 0.000 4.003 101 T HA 0.565 4.916 4.350 0.002 0.000 0.239 101 T C 0.098 174.791 174.700 -0.010 0.000 0.992 101 T CA 0.018 62.119 62.100 0.002 0.000 1.317 101 T CB 0.140 69.010 68.868 0.003 0.000 0.940 101 T HN 0.730 nan 8.240 nan 0.000 0.593 102 G N 1.389 110.179 108.800 -0.017 0.000 2.458 102 G HA2 0.186 4.147 3.960 0.002 0.000 0.066 102 G HA3 0.186 4.147 3.960 0.002 0.000 0.066 102 G C -2.126 172.749 174.900 -0.041 0.000 0.986 102 G CA -0.718 44.368 45.100 -0.023 0.000 1.131 102 G HN 0.308 nan 8.290 nan 0.000 0.453 103 D N 2.318 122.682 120.400 -0.060 0.000 2.427 103 D HA 0.538 5.180 4.640 0.002 0.000 0.226 103 D C -1.666 174.522 176.300 -0.186 0.000 1.076 103 D CA -1.388 52.556 54.000 -0.093 0.000 0.849 103 D CB 2.828 43.597 40.800 -0.051 0.000 1.052 103 D HN 0.012 nan 8.370 nan 0.000 0.515 104 P HA -0.176 nan 4.420 nan 0.000 0.214 104 P C 1.289 178.178 177.300 -0.685 0.000 1.163 104 P CA 1.271 63.971 63.100 -0.668 0.000 0.883 104 P CB 0.256 31.163 31.700 -1.322 0.000 0.788 105 M N -1.292 117.916 119.600 -0.653 0.000 2.200 105 M HA -0.087 4.395 4.480 0.002 0.000 0.265 105 M C 2.207 178.322 176.300 -0.308 0.000 1.066 105 M CA 1.568 56.514 55.300 -0.589 0.000 1.127 105 M CB -0.566 31.558 32.600 -0.794 0.000 1.379 105 M HN -0.147 nan 8.290 nan 0.000 0.420 106 K N 0.198 120.503 120.400 -0.159 0.000 2.217 106 K HA -0.137 4.184 4.320 0.002 0.000 0.202 106 K C 1.603 178.235 176.600 0.054 0.000 1.051 106 K CA 0.895 57.203 56.287 0.035 0.000 0.952 106 K CB 0.117 32.633 32.500 0.028 0.000 0.736 106 K HN 0.228 nan 8.250 nan 0.000 0.453 107 D N -0.838 119.549 120.400 -0.022 0.000 2.087 107 D HA -0.056 4.586 4.640 0.002 0.000 0.201 107 D C 0.696 177.041 176.300 0.075 0.000 0.980 107 D CA 1.824 55.826 54.000 0.003 0.000 0.849 107 D CB 0.393 41.150 40.800 -0.071 0.000 1.001 107 D HN 0.336 nan 8.370 nan 0.000 0.452 108 G N -0.020 108.777 108.800 -0.005 0.000 2.414 108 G HA2 0.086 4.047 3.960 0.002 0.000 0.191 108 G HA3 0.086 4.047 3.960 0.002 0.000 0.191 108 G C -0.598 174.137 174.900 -0.275 0.000 1.082 108 G CA 0.041 45.081 45.100 -0.100 0.000 0.785 108 G HN 0.394 nan 8.290 nan 0.000 0.484 109 V N -2.133 117.674 119.914 -0.179 0.000 2.932 109 V HA 0.989 5.110 4.120 0.002 0.000 0.307 109 V C 1.013 177.106 176.094 -0.002 0.000 1.147 109 V CA -0.146 62.079 62.300 -0.125 0.000 0.951 109 V CB 1.060 32.828 31.823 -0.093 0.000 1.031 109 V HN 2.267 nan 8.190 nan 0.000 0.426 110 G N 4.393 113.224 108.800 0.052 0.000 2.488 110 G HA2 -0.103 3.858 3.960 0.002 0.000 0.237 110 G HA3 -0.103 3.858 3.960 0.002 0.000 0.237 110 G C -1.968 173.013 174.900 0.135 0.000 1.209 110 G CA 0.042 45.238 45.100 0.159 0.000 0.929 110 G HN 0.795 nan 8.290 nan 0.000 0.578 111 P HA 0.334 nan 4.420 nan 0.000 0.236 111 P C 0.352 177.722 177.300 0.116 0.000 1.172 111 P CA 1.908 65.048 63.100 0.067 0.000 0.759 111 P CB -0.044 31.620 31.700 -0.061 0.000 0.843 112 A N -0.848 122.071 122.820 0.164 0.000 3.355 112 A HA 0.471 4.792 4.320 0.002 0.000 0.290 112 A C -0.027 177.584 177.584 0.045 0.000 0.973 112 A CA -0.269 51.814 52.037 0.076 0.000 0.933 112 A CB 0.060 19.048 19.000 -0.019 0.000 1.138 112 A HN 0.045 nan 8.150 nan 0.000 0.490 113 S N 2.015 117.734 115.700 0.032 0.000 2.502 113 S HA 0.785 5.256 4.470 0.002 0.000 0.304 113 S C -0.733 173.882 174.600 0.025 0.000 1.097 113 S CA -0.508 57.643 58.200 -0.082 0.000 1.045 113 S CB 0.651 63.768 63.200 -0.139 0.000 1.019 113 S HN 0.736 nan 8.310 nan 0.000 0.481 114 W N 4.204 125.508 121.300 0.006 0.000 2.606 114 W HA 0.692 5.353 4.660 0.002 0.000 0.332 114 W C -0.515 176.004 176.519 -0.000 0.000 1.052 114 W CA -1.082 56.268 57.345 0.009 0.000 1.223 114 W CB -0.116 29.352 29.460 0.014 0.000 1.383 114 W HN 0.354 nan 8.180 nan 0.000 0.524 115 V N 2.620 122.664 119.914 0.216 0.000 4.308 115 V HA 0.446 4.567 4.120 0.002 0.000 0.265 115 V C 0.806 177.036 176.094 0.227 0.000 0.981 115 V CA 0.622 62.984 62.300 0.102 0.000 0.740 115 V CB 0.438 32.301 31.823 0.067 0.000 1.144 115 V HN 0.765 nan 8.190 nan 0.000 0.363 116 A N 0.040 122.955 122.820 0.160 0.000 2.795 116 A HA 0.430 4.751 4.320 0.002 0.000 0.282 116 A C 0.412 178.064 177.584 0.114 0.000 0.964 116 A CA -0.399 51.749 52.037 0.186 0.000 1.045 116 A CB -0.151 18.922 19.000 0.121 0.000 1.174 116 A HN 0.587 nan 8.150 nan 0.000 0.493 117 R N 1.513 122.079 120.500 0.110 0.000 2.697 117 R HA 0.103 4.444 4.340 0.002 0.000 0.265 117 R C 0.791 177.116 176.300 0.042 0.000 1.009 117 R CA 0.078 56.216 56.100 0.064 0.000 1.099 117 R CB 0.472 30.809 30.300 0.062 0.000 0.965 117 R HN 0.736 nan 8.270 nan 0.000 0.428 118 R N 2.170 122.686 120.500 0.027 0.000 2.758 118 R HA -0.076 4.265 4.340 0.002 0.000 0.263 118 R C -0.495 175.810 176.300 0.008 0.000 1.010 118 R CA 0.070 56.180 56.100 0.017 0.000 1.114 118 R CB 0.298 30.606 30.300 0.013 0.000 0.985 118 R HN 0.545 nan 8.270 nan 0.000 0.439 119 D N 3.304 123.705 120.400 0.002 0.000 2.499 119 D HA 0.317 4.958 4.640 0.002 0.000 0.225 119 D C -1.125 175.169 176.300 -0.011 0.000 1.124 119 D CA -0.519 53.474 54.000 -0.011 0.000 0.938 119 D CB 0.289 41.079 40.800 -0.017 0.000 1.014 119 D HN 0.445 nan 8.370 nan 0.000 0.517 120 L N 1.006 122.223 121.223 -0.010 0.000 2.731 120 L HA 0.508 4.849 4.340 0.002 0.000 0.256 120 L C -3.065 173.800 176.870 -0.007 0.000 0.947 120 L CA -1.544 53.291 54.840 -0.009 0.000 0.914 120 L CB 1.516 43.578 42.059 0.004 0.000 1.470 120 L HN -0.146 nan 8.230 nan 0.000 0.421 121 P HA -0.016 nan 4.420 nan 0.000 0.257 121 P C 0.609 177.917 177.300 0.013 0.000 1.189 121 P CA 0.532 63.621 63.100 -0.017 0.000 0.780 121 P CB 0.984 32.650 31.700 -0.056 0.000 0.772 122 E N 4.688 124.906 120.200 0.030 0.000 2.684 122 E HA -0.269 4.082 4.350 0.002 0.000 0.234 122 E C -0.155 176.492 176.600 0.078 0.000 0.894 122 E CA 2.046 58.480 56.400 0.057 0.000 1.160 122 E CB -0.437 29.308 29.700 0.076 0.000 1.195 122 E HN 0.477 nan 8.360 nan 0.000 0.509 123 L N -2.433 118.843 121.223 0.089 0.000 2.713 123 L HA 0.381 4.722 4.340 0.002 0.000 0.259 123 L C -1.458 175.459 176.870 0.078 0.000 0.968 123 L CA -0.468 54.450 54.840 0.130 0.000 1.094 123 L CB 1.879 44.059 42.059 0.202 0.000 1.607 123 L HN 0.476 nan 8.230 nan 0.000 0.356 124 D N -1.050 119.409 120.400 0.099 0.000 2.522 124 D HA 0.006 4.647 4.640 0.002 0.000 0.118 124 D C 0.345 176.645 176.300 0.001 0.000 0.795 124 D CA 0.627 54.666 54.000 0.065 0.000 1.375 124 D CB 0.450 41.285 40.800 0.059 0.000 4.580 124 D HN 0.659 nan 8.370 nan 0.000 0.780 125 G N 1.988 110.868 108.800 0.134 0.000 2.475 125 G HA2 -0.229 3.732 3.960 0.002 0.000 0.220 125 G HA3 -0.229 3.732 3.960 0.002 0.000 0.220 125 G C 0.943 175.850 174.900 0.012 0.000 1.125 125 G CA 0.729 45.921 45.100 0.154 0.000 0.755 125 G HN 0.660 nan 8.290 nan 0.000 0.565 126 H N 0.234 119.299 119.070 -0.009 0.000 2.605 126 H HA 0.284 4.841 4.556 0.002 0.000 0.308 126 H C 1.951 177.243 175.328 -0.060 0.000 1.080 126 H CA 0.175 56.214 56.048 -0.015 0.000 1.119 126 H CB 0.104 29.869 29.762 0.006 0.000 1.479 126 H HN 0.434 nan 8.280 nan 0.000 0.537 127 G N 0.702 109.421 108.800 -0.135 0.000 2.708 127 G HA2 -0.407 3.554 3.960 0.002 0.000 0.229 127 G HA3 -0.407 3.554 3.960 0.002 0.000 0.229 127 G C 0.628 175.444 174.900 -0.140 0.000 1.236 127 G CA 0.877 45.840 45.100 -0.230 0.000 0.749 127 G HN 0.558 nan 8.290 nan 0.000 0.515 128 H N 1.574 120.589 119.070 -0.092 0.000 1.879 128 H HA 0.392 4.949 4.556 0.002 0.000 0.344 128 H C 1.557 176.847 175.328 -0.063 0.000 2.156 128 H CA 1.485 57.494 56.048 -0.064 0.000 1.327 128 H CB -0.050 29.686 29.762 -0.043 0.000 1.598 128 H HN 0.630 nan 8.280 nan 0.000 0.459 129 N N -1.117 117.594 118.700 0.019 0.000 2.566 129 N HA 0.179 4.921 4.740 0.002 0.000 0.299 129 N C 0.449 176.037 175.510 0.130 0.000 1.277 129 N CA -0.709 52.366 53.050 0.041 0.000 0.965 129 N CB 1.226 39.693 38.487 -0.035 0.000 1.142 129 N HN 0.422 nan 8.380 nan 0.000 0.596 130 K N -0.245 120.213 120.400 0.095 0.000 2.537 130 K HA 0.265 4.586 4.320 0.002 0.000 0.216 130 K C -0.294 176.356 176.600 0.082 0.000 1.349 130 K CA -0.114 56.225 56.287 0.087 0.000 0.841 130 K CB 0.321 32.883 32.500 0.103 0.000 1.659 130 K HN 0.312 nan 8.250 nan 0.000 0.435 131 I N 3.580 124.227 120.570 0.128 0.000 2.664 131 I HA 0.113 4.284 4.170 0.002 0.000 0.284 131 I C -0.422 175.790 176.117 0.159 0.000 1.154 131 I CA 0.830 62.258 61.300 0.214 0.000 1.402 131 I CB -0.384 37.739 38.000 0.205 0.000 1.395 131 I HN 0.294 nan 8.210 nan 0.000 0.545 132 K N 7.927 128.330 120.400 0.005 0.000 2.583 132 K HA 0.425 4.747 4.320 0.002 0.000 0.260 132 K C -2.762 173.467 176.600 -0.619 0.000 0.931 132 K CA -1.014 55.063 56.287 -0.350 0.000 0.849 132 K CB 2.815 35.189 32.500 -0.210 0.000 1.347 132 K HN 0.164 nan 8.250 nan 0.000 0.425 133 P HA 0.066 nan 4.420 nan 0.000 0.291 133 P C 0.065 177.101 177.300 -0.441 0.000 1.287 133 P CA 0.047 62.617 63.100 -0.883 0.000 0.767 133 P CB 0.493 31.543 31.700 -1.084 0.000 1.290 134 M N -1.687 117.735 119.600 -0.296 0.000 2.371 134 M HA 0.125 4.607 4.480 0.002 0.000 0.246 134 M C 1.535 177.751 176.300 -0.140 0.000 1.103 134 M CA 0.615 55.816 55.300 -0.166 0.000 1.010 134 M CB -0.047 32.517 32.600 -0.060 0.000 1.457 134 M HN 0.148 nan 8.290 nan 0.000 0.486 135 K N 0.347 120.637 120.400 -0.184 0.000 2.486 135 K HA 0.124 4.445 4.320 0.002 0.000 0.194 135 K C 1.513 178.035 176.600 -0.131 0.000 1.033 135 K CA 0.853 57.058 56.287 -0.136 0.000 1.004 135 K CB 0.153 32.569 32.500 -0.140 0.000 0.798 135 K HN 0.284 nan 8.250 nan 0.000 0.495 136 A N 1.094 123.813 122.820 -0.168 0.000 2.026 136 A HA 0.399 4.721 4.320 0.002 0.000 0.198 136 A C 1.113 178.608 177.584 -0.149 0.000 1.390 136 A CA 0.094 52.041 52.037 -0.150 0.000 0.915 136 A CB 0.015 18.913 19.000 -0.171 0.000 0.974 136 A HN 0.217 nan 8.150 nan 0.000 0.477 137 A N -0.107 122.604 122.820 -0.181 0.000 2.407 137 A HA 0.509 4.831 4.320 0.002 0.000 0.257 137 A C 0.480 178.023 177.584 -0.068 0.000 1.131 137 A CA 0.666 52.598 52.037 -0.174 0.000 0.803 137 A CB -0.187 18.676 19.000 -0.229 0.000 1.083 137 A HN 1.902 nan 8.150 nan 0.000 0.512 138 A N -1.236 121.581 122.820 -0.005 0.000 2.562 138 A HA 0.609 4.930 4.320 0.002 0.000 0.297 138 A C 0.464 178.102 177.584 0.091 0.000 1.100 138 A CA 0.451 52.505 52.037 0.030 0.000 0.914 138 A CB -0.042 18.953 19.000 -0.008 0.000 1.490 138 A HN 2.710 nan 8.150 nan 0.000 0.391 139 G N 0.318 109.194 108.800 0.127 0.000 2.480 139 G HA2 -0.078 3.883 3.960 0.002 0.000 0.193 139 G HA3 -0.078 3.883 3.960 0.002 0.000 0.193 139 G C -0.096 174.902 174.900 0.163 0.000 1.004 139 G CA -0.181 44.996 45.100 0.128 0.000 0.696 139 G HN 0.837 nan 8.290 nan 0.000 0.478 140 F N 3.147 123.094 119.950 -0.004 0.000 2.504 140 F HA 0.578 5.106 4.527 0.002 0.000 0.369 140 F C 0.917 176.733 175.800 0.027 0.000 1.082 140 F CA 0.286 58.272 58.000 -0.022 0.000 1.216 140 F CB 0.593 39.566 39.000 -0.046 0.000 1.108 140 F HN 0.454 nan 8.300 nan 0.000 0.554 141 H N 1.302 120.369 119.070 -0.006 0.000 2.689 141 H HA 0.585 5.142 4.556 0.002 0.000 0.346 141 H C -1.527 173.800 175.328 -0.001 0.000 1.037 141 H CA -1.265 54.787 56.048 0.007 0.000 1.234 141 H CB 0.634 30.385 29.762 -0.019 0.000 1.572 141 H HN 0.234 nan 8.280 nan 0.000 0.524 142 V N 3.776 123.765 119.914 0.125 0.000 2.364 142 V HA 0.112 4.233 4.120 0.002 0.000 0.252 142 V C 1.041 177.257 176.094 0.203 0.000 1.075 142 V CA -0.092 62.265 62.300 0.095 0.000 1.033 142 V CB -0.397 31.486 31.823 0.101 0.000 1.116 142 V HN 0.898 nan 8.190 nan 0.000 0.488 143 S N 4.016 119.844 115.700 0.213 0.000 2.596 143 S HA 0.519 4.991 4.470 0.002 0.000 0.260 143 S C 0.954 175.621 174.600 0.112 0.000 1.336 143 S CA -0.057 58.292 58.200 0.249 0.000 0.993 143 S CB 0.683 64.046 63.200 0.272 0.000 0.923 143 S HN 1.202 nan 8.310 nan 0.000 0.567 144 A N 1.456 124.322 122.820 0.077 0.000 2.540 144 A HA 0.466 4.787 4.320 0.002 0.000 0.264 144 A C 1.091 178.700 177.584 0.042 0.000 1.080 144 A CA 0.646 52.710 52.037 0.045 0.000 0.776 144 A CB -1.326 17.690 19.000 0.028 0.000 1.011 144 A HN 1.208 nan 8.150 nan 0.000 0.514 145 G N 2.308 111.132 108.800 0.039 0.000 3.645 145 G HA2 0.338 4.299 3.960 0.002 0.000 0.122 145 G HA3 0.338 4.299 3.960 0.002 0.000 0.122 145 G C -0.534 174.387 174.900 0.034 0.000 1.252 145 G CA -0.340 44.780 45.100 0.034 0.000 1.225 145 G HN 0.538 nan 8.290 nan 0.000 0.541 146 K N 1.384 121.808 120.400 0.040 0.000 2.716 146 K HA 0.355 4.677 4.320 0.002 0.000 0.249 146 K C -1.669 174.960 176.600 0.047 0.000 1.004 146 K CA -0.399 55.912 56.287 0.041 0.000 0.968 146 K CB 1.483 34.007 32.500 0.041 0.000 1.214 146 K HN 0.322 nan 8.250 nan 0.000 0.476 147 N N 4.063 122.790 118.700 0.044 0.000 2.801 147 N HA 0.161 4.902 4.740 0.002 0.000 0.235 147 N C -1.836 173.700 175.510 0.044 0.000 1.069 147 N CA -1.536 51.542 53.050 0.047 0.000 0.946 147 N CB 1.103 39.616 38.487 0.043 0.000 1.212 147 N HN 0.236 nan 8.380 nan 0.000 0.509 148 P HA 0.005 nan 4.420 nan 0.000 0.211 148 P C 0.867 178.193 177.300 0.043 0.000 1.158 148 P CA 0.453 63.581 63.100 0.047 0.000 0.704 148 P CB 0.623 32.358 31.700 0.058 0.000 0.618 149 I N -3.981 116.620 120.570 0.051 0.000 3.934 149 I HA -0.274 3.897 4.170 0.002 0.000 0.141 149 I C 1.101 177.238 176.117 0.033 0.000 0.349 149 I CA 1.486 62.813 61.300 0.046 0.000 1.248 149 I CB -2.302 35.723 38.000 0.042 0.000 1.101 149 I HN 0.530 nan 8.210 nan 0.000 0.205 150 G N 0.984 109.799 108.800 0.026 0.000 4.802 150 G HA2 0.445 4.406 3.960 0.002 0.000 0.238 150 G HA3 0.445 4.406 3.960 0.002 0.000 0.238 150 G C -0.488 174.419 174.900 0.012 0.000 0.974 150 G CA 0.233 45.343 45.100 0.017 0.000 0.798 150 G HN 0.194 nan 8.290 nan 0.000 0.301 151 L N 1.083 122.315 121.223 0.016 0.000 2.325 151 L HA 0.784 5.125 4.340 0.002 0.000 0.279 151 L C -2.390 174.482 176.870 0.003 0.000 1.054 151 L CA -1.920 52.928 54.840 0.014 0.000 0.804 151 L CB 1.565 43.638 42.059 0.023 0.000 1.200 151 L HN -0.206 nan 8.230 nan 0.000 0.436 152 P HA 0.136 nan 4.420 nan 0.000 0.270 152 P C -1.433 175.847 177.300 -0.033 0.000 1.227 152 P CA -0.158 62.929 63.100 -0.021 0.000 0.788 152 P CB 0.693 32.385 31.700 -0.013 0.000 0.926 153 V N 2.017 121.883 119.914 -0.080 0.000 2.668 153 V HA 0.538 4.660 4.120 0.002 0.000 0.304 153 V C 0.186 176.147 176.094 -0.221 0.000 1.071 153 V CA -0.453 61.763 62.300 -0.140 0.000 0.894 153 V CB 1.687 33.397 31.823 -0.189 0.000 1.008 153 V HN 0.685 nan 8.190 nan 0.000 0.425 154 R N 3.105 123.492 120.500 -0.187 0.000 2.962 154 R HA 0.986 5.328 4.340 0.002 0.000 0.256 154 R C -0.164 176.054 176.300 -0.137 0.000 1.199 154 R CA -0.476 55.519 56.100 -0.175 0.000 1.012 154 R CB 1.935 32.208 30.300 -0.045 0.000 1.289 154 R HN 0.817 nan 8.270 nan 0.000 0.462 155 G N -0.934 107.838 108.800 -0.048 0.000 2.815 155 G HA2 0.318 4.280 3.960 0.002 0.000 0.305 155 G HA3 0.318 4.280 3.960 0.002 0.000 0.305 155 G C 0.081 175.007 174.900 0.042 0.000 1.277 155 G CA -0.320 44.773 45.100 -0.012 0.000 0.795 155 G HN 0.600 nan 8.290 nan 0.000 0.528 156 C N -0.025 119.335 119.300 0.100 0.000 2.422 156 C HA 0.038 4.499 4.460 0.002 0.000 0.279 156 C C 2.365 177.422 174.990 0.112 0.000 1.305 156 C CA 1.038 60.143 59.018 0.145 0.000 1.757 156 C CB -0.854 26.954 27.740 0.114 0.000 1.962 156 C HN 0.696 nan 8.230 nan 0.000 0.499 157 D N -0.479 119.980 120.400 0.097 0.000 2.174 157 D HA -0.005 4.637 4.640 0.002 0.000 0.215 157 D C 0.452 176.792 176.300 0.066 0.000 1.021 157 D CA 1.313 55.358 54.000 0.075 0.000 0.910 157 D CB -0.104 40.740 40.800 0.073 0.000 1.142 157 D HN 0.365 nan 8.370 nan 0.000 0.473 158 L N -0.590 120.666 121.223 0.055 0.000 5.568 158 L HA -0.033 4.308 4.340 0.002 0.000 0.236 158 L C -1.057 175.823 176.870 0.016 0.000 1.219 158 L CA -0.081 54.786 54.840 0.045 0.000 0.920 158 L CB -0.480 41.609 42.059 0.050 0.000 1.526 158 L HN 0.389 nan 8.230 nan 0.000 0.371 159 E N 2.821 123.018 120.200 -0.005 0.000 8.976 159 E HA -0.135 4.216 4.350 0.002 0.000 0.525 159 E C 0.667 177.229 176.600 -0.063 0.000 1.411 159 E CA 0.508 56.887 56.400 -0.036 0.000 2.514 159 E CB -0.104 29.586 29.700 -0.017 0.000 1.008 159 E HN 0.633 nan 8.360 nan 0.000 0.264 160 I N -0.609 119.916 120.570 -0.075 0.000 5.931 160 I HA -0.381 3.790 4.170 0.002 0.000 0.199 160 I C 1.409 177.441 176.117 -0.140 0.000 1.808 160 I CA 1.690 62.940 61.300 -0.084 0.000 2.065 160 I CB -1.891 36.079 38.000 -0.049 0.000 3.387 160 I HN 0.667 nan 8.210 nan 0.000 0.216 161 A N 0.188 122.867 122.820 -0.236 0.000 2.093 161 A HA 0.219 4.540 4.320 0.002 0.000 0.222 161 A C 1.374 178.737 177.584 -0.368 0.000 1.162 161 A CA 2.379 54.145 52.037 -0.453 0.000 0.655 161 A CB -0.324 18.135 19.000 -0.903 0.000 0.805 161 A HN 1.608 nan 8.150 nan 0.000 0.461 162 G N -1.907 106.753 108.800 -0.233 0.000 2.362 162 G HA2 0.359 4.320 3.960 0.002 0.000 0.288 162 G HA3 0.359 4.320 3.960 0.002 0.000 0.288 162 G C -0.642 174.198 174.900 -0.101 0.000 1.305 162 G CA -0.247 44.769 45.100 -0.139 0.000 0.910 162 G HN 0.694 nan 8.290 nan 0.000 0.518 163 K N -1.653 118.714 120.400 -0.055 0.000 2.296 163 K HA 0.900 5.222 4.320 0.002 0.000 0.243 163 K C -0.290 176.307 176.600 -0.004 0.000 1.082 163 K CA -0.759 55.512 56.287 -0.027 0.000 0.929 163 K CB 1.422 33.913 32.500 -0.014 0.000 1.353 163 K HN 0.708 nan 8.250 nan 0.000 0.536 164 V N -1.180 118.743 119.914 0.016 0.000 3.184 164 V HA 0.418 4.540 4.120 0.002 0.000 0.308 164 V C 0.200 176.324 176.094 0.050 0.000 1.243 164 V CA -0.753 61.573 62.300 0.043 0.000 1.058 164 V CB 1.662 33.515 31.823 0.051 0.000 1.183 164 V HN 0.743 nan 8.190 nan 0.000 0.471 165 V N -1.154 118.802 119.914 0.070 0.000 3.943 165 V HA 0.272 4.394 4.120 0.002 0.000 0.279 165 V C -0.490 175.642 176.094 0.063 0.000 1.780 165 V CA 0.591 62.928 62.300 0.061 0.000 1.248 165 V CB 0.550 32.414 31.823 0.068 0.000 0.998 165 V HN 0.999 nan 8.190 nan 0.000 0.350 166 D N -1.086 119.373 120.400 0.098 0.000 3.227 166 D HA 0.423 5.064 4.640 0.002 0.000 0.351 166 D C -1.859 174.541 176.300 0.167 0.000 1.479 166 D CA 0.060 54.107 54.000 0.078 0.000 0.799 166 D CB 0.620 41.407 40.800 -0.020 0.000 1.400 166 D HN 0.094 nan 8.370 nan 0.000 0.491 167 I N -0.437 120.216 120.570 0.138 0.000 2.841 167 I HA 0.349 4.521 4.170 0.002 0.000 0.298 167 I C -0.835 175.435 176.117 0.254 0.000 1.304 167 I CA -0.749 60.718 61.300 0.279 0.000 1.019 167 I CB 2.558 40.670 38.000 0.187 0.000 1.282 167 I HN 0.238 nan 8.210 nan 0.000 0.432 168 W N 5.935 127.308 121.300 0.122 0.000 2.292 168 W HA 0.482 5.143 4.660 0.002 0.000 0.352 168 W C -0.011 176.600 176.519 0.153 0.000 0.962 168 W CA -0.599 56.820 57.345 0.123 0.000 1.496 168 W CB 1.590 31.147 29.460 0.162 0.000 1.381 168 W HN 0.339 nan 8.180 nan 0.000 0.363 169 V N 0.345 120.370 119.914 0.185 0.000 3.262 169 V HA 0.379 4.500 4.120 0.002 0.000 0.313 169 V C 0.026 176.191 176.094 0.119 0.000 1.070 169 V CA -0.539 61.857 62.300 0.160 0.000 1.049 169 V CB 1.529 33.438 31.823 0.143 0.000 1.157 169 V HN 0.214 nan 8.190 nan 0.000 0.454 170 D N 0.788 121.269 120.400 0.136 0.000 2.402 170 D HA 0.316 4.958 4.640 0.002 0.000 0.235 170 D C 0.990 177.337 176.300 0.079 0.000 1.226 170 D CA 0.162 54.234 54.000 0.120 0.000 0.918 170 D CB 0.446 41.325 40.800 0.132 0.000 1.043 170 D HN 0.583 nan 8.370 nan 0.000 0.506 171 I N 4.660 125.202 120.570 -0.048 0.000 2.094 171 I HA -0.155 4.017 4.170 0.002 0.000 0.234 171 I C -0.536 175.595 176.117 0.023 0.000 1.063 171 I CA 0.684 61.862 61.300 -0.203 0.000 1.328 171 I CB -0.950 36.908 38.000 -0.236 0.000 1.058 171 I HN 0.381 nan 8.210 nan 0.000 0.400 172 P HA -0.146 nan 4.420 nan 0.000 0.226 172 P C 1.039 178.409 177.300 0.116 0.000 1.153 172 P CA 1.463 64.617 63.100 0.091 0.000 0.777 172 P CB 0.019 31.775 31.700 0.093 0.000 0.794 173 E N -1.344 118.931 120.200 0.126 0.000 2.453 173 E HA 0.066 4.418 4.350 0.002 0.000 0.211 173 E C -0.251 176.421 176.600 0.120 0.000 0.897 173 E CA -0.077 56.390 56.400 0.112 0.000 1.063 173 E CB 0.421 30.178 29.700 0.094 0.000 1.080 173 E HN -0.142 nan 8.360 nan 0.000 0.512 174 Q N 0.120 120.026 119.800 0.177 0.000 2.205 174 Q HA -0.116 4.225 4.340 0.002 0.000 0.295 174 Q C -1.412 174.659 176.000 0.118 0.000 1.133 174 Q CA 0.819 56.727 55.803 0.176 0.000 0.628 174 Q CB -0.994 27.784 28.738 0.067 0.000 0.880 174 Q HN 0.420 nan 8.270 nan 0.000 0.329 175 M N 0.402 120.093 119.600 0.151 0.000 2.738 175 M HA 0.388 4.870 4.480 0.002 0.000 0.260 175 M C -1.611 174.760 176.300 0.117 0.000 0.899 175 M CA 0.078 55.440 55.300 0.103 0.000 0.838 175 M CB 1.086 33.728 32.600 0.069 0.000 1.755 175 M HN 0.429 nan 8.290 nan 0.000 0.584 176 A N 3.427 126.306 122.820 0.099 0.000 2.450 176 A HA 0.623 4.945 4.320 0.002 0.000 0.255 176 A C 0.326 177.953 177.584 0.071 0.000 1.096 176 A CA -0.069 52.035 52.037 0.110 0.000 0.778 176 A CB 0.409 19.466 19.000 0.094 0.000 1.031 176 A HN 0.880 nan 8.150 nan 0.000 0.494 177 R N 1.254 121.819 120.500 0.109 0.000 2.086 177 R HA 0.302 4.643 4.340 0.002 0.000 0.194 177 R C -0.414 175.716 176.300 -0.282 0.000 1.312 177 R CA 0.843 56.891 56.100 -0.085 0.000 1.145 177 R CB -0.477 29.854 30.300 0.053 0.000 1.050 177 R HN 0.670 nan 8.270 nan 0.000 0.479 178 F N 0.036 120.061 119.950 0.126 0.000 2.572 178 F HA 0.581 5.109 4.527 0.002 0.000 0.342 178 F C -0.198 175.696 175.800 0.157 0.000 1.064 178 F CA -1.076 56.959 58.000 0.058 0.000 1.008 178 F CB 0.649 39.571 39.000 -0.131 0.000 1.303 178 F HN -0.226 nan 8.300 nan 0.000 0.492 179 L N 0.797 122.196 121.223 0.294 0.000 2.438 179 L HA 0.372 4.713 4.340 0.002 0.000 0.270 179 L C -0.811 176.191 176.870 0.220 0.000 0.972 179 L CA -0.579 54.424 54.840 0.271 0.000 0.831 179 L CB 1.942 44.105 42.059 0.172 0.000 1.273 179 L HN 0.587 nan 8.230 nan 0.000 0.405 180 E N 2.816 123.241 120.200 0.375 0.000 2.324 180 E HA 0.510 4.861 4.350 0.002 0.000 0.271 180 E C -1.394 175.309 176.600 0.172 0.000 1.028 180 E CA -0.150 56.457 56.400 0.345 0.000 0.890 180 E CB 0.804 30.864 29.700 0.600 0.000 1.004 180 E HN 0.322 nan 8.360 nan 0.000 0.431 181 V N 3.495 123.469 119.914 0.100 0.000 3.040 181 V HA 0.562 4.683 4.120 0.002 0.000 0.312 181 V C -0.593 175.528 176.094 0.046 0.000 1.115 181 V CA -0.991 61.347 62.300 0.064 0.000 0.998 181 V CB 1.973 33.832 31.823 0.059 0.000 1.042 181 V HN 0.795 nan 8.190 nan 0.000 0.433 182 E N 1.539 121.755 120.200 0.027 0.000 2.334 182 E HA 0.382 4.733 4.350 0.002 0.000 0.280 182 E C -0.471 176.126 176.600 -0.005 0.000 0.899 182 E CA -0.508 55.901 56.400 0.015 0.000 0.813 182 E CB 1.592 31.305 29.700 0.022 0.000 1.318 182 E HN 0.730 nan 8.360 nan 0.000 0.399 183 L N 4.816 126.036 121.223 -0.005 0.000 2.798 183 L HA 0.033 4.375 4.340 0.002 0.000 0.254 183 L C 1.618 178.479 176.870 -0.015 0.000 1.176 183 L CA 0.372 55.203 54.840 -0.015 0.000 0.991 183 L CB -0.958 41.105 42.059 0.006 0.000 1.225 183 L HN 0.783 nan 8.230 nan 0.000 0.420 184 K N 0.374 120.767 120.400 -0.012 0.000 6.035 184 K HA -0.346 3.976 4.320 0.002 0.000 0.451 184 K C 1.063 177.660 176.600 -0.005 0.000 0.399 184 K CA 2.321 58.603 56.287 -0.009 0.000 1.899 184 K CB -1.000 31.492 32.500 -0.014 0.000 0.814 184 K HN 0.462 nan 8.250 nan 0.000 0.694 185 D N 0.246 120.644 120.400 -0.004 0.000 2.395 185 D HA 0.234 4.875 4.640 0.002 0.000 0.213 185 D C -0.160 176.139 176.300 -0.002 0.000 1.110 185 D CA 1.005 55.004 54.000 -0.002 0.000 0.835 185 D CB 0.665 41.464 40.800 -0.001 0.000 0.965 185 D HN 0.440 nan 8.370 nan 0.000 0.505 186 G N -0.248 108.550 108.800 -0.002 0.000 2.704 186 G HA2 0.333 4.295 3.960 0.002 0.000 0.279 186 G HA3 0.333 4.295 3.960 0.002 0.000 0.279 186 G C 0.708 175.607 174.900 -0.001 0.000 1.510 186 G CA -0.299 44.798 45.100 -0.004 0.000 1.144 186 G HN -0.034 nan 8.290 nan 0.000 0.564 187 S N 1.097 116.797 115.700 0.000 0.000 2.343 187 S HA -0.041 4.431 4.470 0.002 0.000 0.219 187 S C 1.423 176.034 174.600 0.018 0.000 1.033 187 S CA 1.084 59.290 58.200 0.010 0.000 1.014 187 S CB -0.058 63.148 63.200 0.011 0.000 0.915 187 S HN 0.588 nan 8.310 nan 0.000 0.435 188 T N 1.135 115.692 114.554 0.004 0.000 2.902 188 T HA 0.677 5.029 4.350 0.002 0.000 0.283 188 T C -0.791 173.887 174.700 -0.037 0.000 1.009 188 T CA -0.493 61.605 62.100 -0.003 0.000 1.051 188 T CB 0.518 69.377 68.868 -0.015 0.000 0.999 188 T HN 0.206 nan 8.240 nan 0.000 0.474 189 R N 2.737 123.203 120.500 -0.056 0.000 2.904 189 R HA 0.148 4.489 4.340 0.002 0.000 0.288 189 R C -1.270 174.986 176.300 -0.075 0.000 0.841 189 R CA -0.259 55.798 56.100 -0.072 0.000 0.888 189 R CB -0.023 30.271 30.300 -0.009 0.000 1.448 189 R HN 0.609 nan 8.270 nan 0.000 0.352 190 L N 1.438 122.551 121.223 -0.183 0.000 2.277 190 L HA 0.618 4.959 4.340 0.002 0.000 0.284 190 L C -0.336 176.499 176.870 -0.058 0.000 1.028 190 L CA -0.782 53.940 54.840 -0.196 0.000 0.835 190 L CB 0.845 42.546 42.059 -0.597 0.000 1.215 190 L HN 0.304 nan 8.230 nan 0.000 0.425 191 L N 3.727 124.976 121.223 0.043 0.000 2.476 191 L HA 0.426 4.768 4.340 0.002 0.000 0.255 191 L C -1.679 175.251 176.870 0.100 0.000 1.218 191 L CA -1.483 53.404 54.840 0.078 0.000 0.819 191 L CB 0.653 42.791 42.059 0.131 0.000 1.119 191 L HN 0.452 nan 8.230 nan 0.000 0.485 192 P HA 0.022 nan 4.420 nan 0.000 0.282 192 P C 0.053 177.324 177.300 -0.049 0.000 1.286 192 P CA -0.327 62.736 63.100 -0.062 0.000 0.777 192 P CB 0.491 32.153 31.700 -0.063 0.000 1.184 193 M N -1.102 118.427 119.600 -0.117 0.000 2.470 193 M HA 0.070 4.551 4.480 0.002 0.000 0.262 193 M C 0.941 177.217 176.300 -0.040 0.000 1.211 193 M CA 1.187 56.455 55.300 -0.053 0.000 1.125 193 M CB -0.423 32.132 32.600 -0.075 0.000 1.480 193 M HN 0.049 nan 8.290 nan 0.000 0.541 194 Q N 0.246 120.002 119.800 -0.072 0.000 2.329 194 Q HA 0.165 4.506 4.340 0.002 0.000 0.208 194 Q C 0.504 176.494 176.000 -0.016 0.000 0.934 194 Q CA 0.518 56.293 55.803 -0.046 0.000 0.951 194 Q CB -0.218 28.480 28.738 -0.067 0.000 1.017 194 Q HN 0.606 nan 8.270 nan 0.000 0.490 195 M N -0.735 118.865 119.600 0.001 0.000 2.309 195 M HA 0.143 4.624 4.480 0.002 0.000 0.438 195 M C -0.318 176.009 176.300 0.046 0.000 1.004 195 M CA 0.016 55.329 55.300 0.021 0.000 1.024 195 M CB 1.694 34.302 32.600 0.013 0.000 2.095 195 M HN -0.041 nan 8.290 nan 0.000 0.701 196 V N 2.481 122.426 119.914 0.051 0.000 2.384 196 V HA 0.432 4.553 4.120 0.002 0.000 0.287 196 V C -0.447 175.696 176.094 0.082 0.000 1.020 196 V CA -0.377 61.968 62.300 0.074 0.000 0.850 196 V CB 1.558 33.430 31.823 0.080 0.000 0.987 196 V HN 0.215 nan 8.190 nan 0.000 0.436 197 K N 4.817 125.287 120.400 0.117 0.000 2.416 197 K HA 0.423 4.744 4.320 0.002 0.000 0.283 197 K C -0.553 176.104 176.600 0.095 0.000 1.037 197 K CA -0.041 56.314 56.287 0.113 0.000 0.995 197 K CB 1.124 33.719 32.500 0.158 0.000 0.938 197 K HN 0.658 nan 8.250 nan 0.000 0.475 198 V N 3.339 123.295 119.914 0.069 0.000 2.850 198 V HA 0.381 4.502 4.120 0.002 0.000 0.315 198 V C 0.219 176.344 176.094 0.051 0.000 1.064 198 V CA -0.405 61.931 62.300 0.059 0.000 0.979 198 V CB 1.599 33.453 31.823 0.052 0.000 1.039 198 V HN 0.935 nan 8.190 nan 0.000 0.452 199 Q N 0.908 120.735 119.800 0.045 0.000 2.300 199 Q HA 0.357 4.698 4.340 0.002 0.000 0.399 199 Q C -1.428 174.591 176.000 0.031 0.000 0.529 199 Q CA -0.488 55.336 55.803 0.036 0.000 1.044 199 Q CB 1.428 30.186 28.738 0.033 0.000 0.896 199 Q HN 0.599 nan 8.270 nan 0.000 0.430 200 S N 1.269 116.985 115.700 0.027 0.000 2.707 200 S HA 0.418 4.889 4.470 0.002 0.000 0.312 200 S C -0.344 174.269 174.600 0.021 0.000 1.116 200 S CA 0.142 58.356 58.200 0.022 0.000 1.078 200 S CB 0.698 63.909 63.200 0.018 0.000 0.997 200 S HN 0.707 nan 8.310 nan 0.000 0.477 201 N N 2.253 120.965 118.700 0.020 0.000 2.962 201 N HA -0.161 4.580 4.740 0.002 0.000 0.206 201 N C -0.455 175.066 175.510 0.020 0.000 0.907 201 N CA 0.858 53.918 53.050 0.017 0.000 1.029 201 N CB -0.304 38.191 38.487 0.014 0.000 1.009 201 N HN 0.617 nan 8.380 nan 0.000 0.587 202 R N -0.199 120.318 120.500 0.028 0.000 2.698 202 R HA 0.611 4.952 4.340 0.002 0.000 0.275 202 R C -1.102 175.229 176.300 0.052 0.000 1.001 202 R CA -0.571 55.553 56.100 0.039 0.000 0.896 202 R CB 2.529 32.861 30.300 0.053 0.000 1.218 202 R HN -0.056 nan 8.270 nan 0.000 0.462 203 V N 2.537 122.485 119.914 0.056 0.000 2.554 203 V HA 0.104 4.226 4.120 0.002 0.000 0.258 203 V C -0.817 175.325 176.094 0.079 0.000 0.919 203 V CA -0.576 61.764 62.300 0.066 0.000 0.910 203 V CB 0.575 32.426 31.823 0.046 0.000 1.100 203 V HN 0.690 nan 8.190 nan 0.000 0.491 204 H N 1.688 120.780 119.070 0.036 0.000 2.815 204 H HA 0.464 5.021 4.556 0.002 0.000 0.350 204 H C 0.217 175.592 175.328 0.078 0.000 1.080 204 H CA 0.643 56.722 56.048 0.052 0.000 1.433 204 H CB 1.457 31.245 29.762 0.043 0.000 1.432 204 H HN 0.261 nan 8.280 nan 0.000 0.592 205 V N 3.442 123.067 119.914 -0.482 0.000 6.292 205 V HA 0.253 4.374 4.120 0.002 0.000 0.171 205 V C 0.639 176.625 176.094 -0.181 0.000 1.422 205 V CA 0.429 62.628 62.300 -0.167 0.000 1.121 205 V CB 0.106 31.954 31.823 0.042 0.000 2.044 205 V HN 1.078 nan 8.190 nan 0.000 0.328 206 N N -2.628 115.996 118.700 -0.128 0.000 2.461 206 N HA -0.084 4.657 4.740 0.002 0.000 0.299 206 N C 1.212 176.734 175.510 0.020 0.000 1.617 206 N CA 0.682 53.757 53.050 0.041 0.000 3.198 206 N CB -0.820 37.759 38.487 0.153 0.000 1.582 206 N HN 0.411 nan 8.380 nan 0.000 1.136 207 A N 1.327 124.144 122.820 -0.004 0.000 1.873 207 A HA 0.040 4.361 4.320 0.002 0.000 0.218 207 A C 1.047 178.598 177.584 -0.055 0.000 1.193 207 A CA 1.361 53.382 52.037 -0.026 0.000 0.629 207 A CB -0.454 18.524 19.000 -0.036 0.000 0.826 207 A HN 0.265 nan 8.150 nan 0.000 0.447 208 L N -3.459 117.691 121.223 -0.122 0.000 2.305 208 L HA 0.645 4.986 4.340 0.002 0.000 0.261 208 L C 0.238 177.125 176.870 0.028 0.000 1.100 208 L CA -0.394 54.354 54.840 -0.154 0.000 1.073 208 L CB 1.326 43.100 42.059 -0.476 0.000 1.656 208 L HN 0.197 nan 8.230 nan 0.000 0.536 209 S N -1.808 113.964 115.700 0.120 0.000 2.588 209 S HA 0.294 4.765 4.470 0.002 0.000 0.275 209 S C 0.178 175.136 174.600 0.598 0.000 1.130 209 S CA -0.481 57.919 58.200 0.333 0.000 0.855 209 S CB 1.736 65.038 63.200 0.169 0.000 1.116 209 S HN 0.476 nan 8.310 nan 0.000 0.472 210 S N 1.745 117.689 115.700 0.406 0.000 2.641 210 S HA -0.058 4.413 4.470 0.002 0.000 0.239 210 S C 1.020 175.747 174.600 0.212 0.000 0.972 210 S CA 0.861 59.203 58.200 0.236 0.000 0.954 210 S CB -0.386 62.804 63.200 -0.017 0.000 0.767 210 S HN 0.783 nan 8.310 nan 0.000 0.539 211 D N 0.459 120.989 120.400 0.218 0.000 2.389 211 D HA 0.110 4.752 4.640 0.002 0.000 0.206 211 D C 1.170 177.549 176.300 0.132 0.000 1.055 211 D CA 0.226 54.307 54.000 0.136 0.000 0.856 211 D CB 0.184 41.044 40.800 0.099 0.000 0.957 211 D HN 0.384 nan 8.370 nan 0.000 0.509 212 L N -0.743 120.579 121.223 0.165 0.000 2.948 212 L HA 0.209 4.550 4.340 0.002 0.000 0.259 212 L C 1.242 178.165 176.870 0.088 0.000 1.136 212 L CA -0.177 54.736 54.840 0.121 0.000 0.959 212 L CB 0.337 42.455 42.059 0.097 0.000 1.370 212 L HN -0.163 nan 8.230 nan 0.000 0.552 213 F N 1.420 121.391 119.950 0.036 0.000 2.449 213 F HA -0.067 4.461 4.527 0.002 0.000 0.299 213 F C 1.415 177.181 175.800 -0.056 0.000 1.092 213 F CA 0.603 58.594 58.000 -0.015 0.000 1.446 213 F CB -0.139 38.852 39.000 -0.014 0.000 1.084 213 F HN 0.023 nan 8.300 nan 0.000 0.567 214 A N -0.226 122.665 122.820 0.119 0.000 2.394 214 A HA 0.628 4.949 4.320 0.002 0.000 0.333 214 A C 0.736 178.318 177.584 -0.002 0.000 1.397 214 A CA 0.193 52.254 52.037 0.040 0.000 0.884 214 A CB -0.090 18.942 19.000 0.053 0.000 1.147 214 A HN 0.479 nan 8.150 nan 0.000 0.505 215 G N 1.877 110.628 108.800 -0.081 0.000 2.207 215 G HA2 -0.048 3.913 3.960 0.002 0.000 0.193 215 G HA3 -0.048 3.913 3.960 0.002 0.000 0.193 215 G C -0.228 174.498 174.900 -0.290 0.000 1.050 215 G CA -0.373 44.671 45.100 -0.094 0.000 0.780 215 G HN 0.601 nan 8.290 nan 0.000 0.504 216 I N 1.049 121.320 120.570 -0.498 0.000 2.499 216 I HA 0.326 4.497 4.170 0.002 0.000 0.296 216 I C -1.756 174.060 176.117 -0.502 0.000 0.992 216 I CA -2.439 58.297 61.300 -0.941 0.000 1.297 216 I CB 1.365 38.886 38.000 -0.797 0.000 1.410 216 I HN -0.149 nan 8.210 nan 0.000 0.507 217 P HA -0.030 nan 4.420 nan 0.000 0.260 217 P C -0.695 176.454 177.300 -0.251 0.000 1.172 217 P CA 0.189 63.118 63.100 -0.285 0.000 0.760 217 P CB 0.013 31.557 31.700 -0.261 0.000 0.773 218 T N 1.356 115.788 114.554 -0.204 0.000 2.867 218 T HA 0.484 4.836 4.350 0.002 0.000 0.282 218 T C 0.250 174.854 174.700 -0.160 0.000 1.000 218 T CA -0.957 61.043 62.100 -0.167 0.000 1.042 218 T CB 1.018 69.811 68.868 -0.126 0.000 0.973 218 T HN 0.282 nan 8.240 nan 0.000 0.465 219 I N 2.641 123.120 120.570 -0.150 0.000 2.379 219 I HA 0.231 4.402 4.170 0.002 0.000 0.290 219 I C 1.150 177.216 176.117 -0.085 0.000 1.063 219 I CA -0.534 60.686 61.300 -0.133 0.000 1.351 219 I CB 0.632 38.543 38.000 -0.147 0.000 1.410 219 I HN 0.719 nan 8.210 nan 0.000 0.505 220 K N 3.968 124.320 120.400 -0.080 0.000 2.243 220 K HA 0.041 4.363 4.320 0.002 0.000 0.201 220 K C 0.367 176.944 176.600 -0.038 0.000 1.051 220 K CA 0.393 56.645 56.287 -0.058 0.000 0.970 220 K CB 0.144 32.607 32.500 -0.061 0.000 0.755 220 K HN 0.688 nan 8.250 nan 0.000 0.465 221 S N 1.595 117.274 115.700 -0.036 0.000 2.457 221 S HA 0.202 4.673 4.470 0.002 0.000 0.289 221 S C -2.211 172.397 174.600 0.012 0.000 1.163 221 S CA -1.508 56.683 58.200 -0.016 0.000 1.078 221 S CB 1.486 64.673 63.200 -0.021 0.000 0.987 221 S HN -0.118 nan 8.310 nan 0.000 0.482 222 P HA -0.070 nan 4.420 nan 0.000 0.208 222 P C 0.545 177.903 177.300 0.096 0.000 1.189 222 P CA 1.237 64.364 63.100 0.045 0.000 0.931 222 P CB -0.066 31.646 31.700 0.021 0.000 0.783 223 T N 0.247 114.838 114.554 0.061 0.000 3.378 223 T HA 0.352 4.704 4.350 0.002 0.000 0.359 223 T C -0.743 173.990 174.700 0.055 0.000 1.815 223 T CA -0.357 61.774 62.100 0.051 0.000 1.509 223 T CB -0.807 68.041 68.868 -0.032 0.000 1.049 223 T HN 0.172 nan 8.240 nan 0.000 0.705 224 E N 1.113 121.378 120.200 0.108 0.000 2.935 224 E HA 0.368 4.719 4.350 0.002 0.000 0.321 224 E C -1.906 174.717 176.600 0.039 0.000 1.070 224 E CA -0.743 55.694 56.400 0.061 0.000 0.882 224 E CB 0.791 30.493 29.700 0.003 0.000 1.224 224 E HN 0.187 nan 8.360 nan 0.000 0.445 225 V N 1.227 121.148 119.914 0.012 0.000 2.864 225 V HA 0.832 4.953 4.120 0.002 0.000 0.314 225 V C -0.121 175.935 176.094 -0.064 0.000 1.073 225 V CA -0.334 61.917 62.300 -0.082 0.000 0.956 225 V CB 1.618 33.317 31.823 -0.207 0.000 1.023 225 V HN 0.825 nan 8.190 nan 0.000 0.435 226 T N -0.328 114.176 114.554 -0.082 0.000 2.893 226 T HA 0.604 4.955 4.350 0.002 0.000 0.293 226 T C 0.873 175.543 174.700 -0.050 0.000 1.027 226 T CA -0.719 61.349 62.100 -0.053 0.000 0.988 226 T CB 1.643 70.484 68.868 -0.046 0.000 1.043 226 T HN 0.428 nan 8.240 nan 0.000 0.461 227 L N 1.669 122.883 121.223 -0.016 0.000 2.064 227 L HA -0.273 4.068 4.340 0.002 0.000 0.234 227 L C 2.676 179.546 176.870 -0.001 0.000 1.103 227 L CA 2.178 57.022 54.840 0.007 0.000 0.824 227 L CB -0.964 41.108 42.059 0.020 0.000 0.919 227 L HN 0.736 nan 8.230 nan 0.000 0.447 228 L N -0.457 120.760 121.223 -0.011 0.000 2.034 228 L HA -0.335 4.007 4.340 0.002 0.000 0.217 228 L C 2.691 179.516 176.870 -0.075 0.000 1.077 228 L CA 1.863 56.691 54.840 -0.021 0.000 0.769 228 L CB -0.301 41.730 42.059 -0.047 0.000 0.890 228 L HN 0.339 nan 8.230 nan 0.000 0.435 229 E N -0.413 119.721 120.200 -0.110 0.000 2.038 229 E HA -0.273 4.078 4.350 0.002 0.000 0.195 229 E C 1.983 178.503 176.600 -0.133 0.000 1.000 229 E CA 1.882 58.185 56.400 -0.162 0.000 0.803 229 E CB -0.123 29.467 29.700 -0.184 0.000 0.750 229 E HN 0.654 nan 8.360 nan 0.000 0.448 230 E N 0.680 120.824 120.200 -0.092 0.000 2.065 230 E HA -0.236 4.115 4.350 0.002 0.000 0.201 230 E C 1.962 178.617 176.600 0.091 0.000 1.016 230 E CA 1.341 57.745 56.400 0.008 0.000 0.818 230 E CB -0.132 29.629 29.700 0.102 0.000 0.749 230 E HN 0.225 nan 8.360 nan 0.000 0.453 231 D N 0.519 120.969 120.400 0.084 0.000 2.123 231 D HA -0.129 4.512 4.640 0.002 0.000 0.196 231 D C 1.876 178.268 176.300 0.155 0.000 0.992 231 D CA 1.075 55.153 54.000 0.131 0.000 0.833 231 D CB -0.052 40.843 40.800 0.159 0.000 0.954 231 D HN 0.052 nan 8.370 nan 0.000 0.455 232 K N 0.279 120.717 120.400 0.064 0.000 2.009 232 K HA -0.173 4.148 4.320 0.002 0.000 0.210 232 K C 2.434 179.080 176.600 0.077 0.000 1.049 232 K CA 1.787 58.055 56.287 -0.033 0.000 0.929 232 K CB -0.425 31.820 32.500 -0.425 0.000 0.714 232 K HN 0.144 nan 8.250 nan 0.000 0.440 233 I N 0.054 120.627 120.570 0.005 0.000 2.252 233 I HA -0.234 3.937 4.170 0.002 0.000 0.245 233 I C 2.488 178.677 176.117 0.120 0.000 1.102 233 I CA 1.764 63.078 61.300 0.023 0.000 1.385 233 I CB -1.468 36.489 38.000 -0.072 0.000 1.064 233 I HN 0.369 nan 8.210 nan 0.000 0.414 234 C N 1.001 120.378 119.300 0.128 0.000 2.425 234 C HA 0.039 4.500 4.460 0.002 0.000 0.277 234 C C 3.168 178.230 174.990 0.121 0.000 1.280 234 C CA 1.148 60.242 59.018 0.127 0.000 1.744 234 C CB -1.612 26.206 27.740 0.131 0.000 1.989 234 C HN 0.782 nan 8.230 nan 0.000 0.491 235 G N -2.079 106.816 108.800 0.158 0.000 2.453 235 G HA2 -0.155 3.806 3.960 0.002 0.000 0.215 235 G HA3 -0.155 3.806 3.960 0.002 0.000 0.215 235 G C 1.307 176.284 174.900 0.129 0.000 1.147 235 G CA 0.419 45.608 45.100 0.147 0.000 0.802 235 G HN 0.517 nan 8.290 nan 0.000 0.535 236 Y N 1.698 122.037 120.300 0.064 0.000 2.014 236 Y HA -0.299 4.252 4.550 0.002 0.000 0.272 236 Y C 2.942 178.833 175.900 -0.014 0.000 1.164 236 Y CA 2.351 60.462 58.100 0.018 0.000 1.114 236 Y CB -0.474 37.968 38.460 -0.030 0.000 0.961 236 Y HN 0.076 nan 8.280 nan 0.000 0.489 237 V N -0.037 119.989 119.914 0.188 0.000 2.220 237 V HA -0.354 3.768 4.120 0.002 0.000 0.242 237 V C 2.581 178.684 176.094 0.016 0.000 1.041 237 V CA 2.073 64.412 62.300 0.065 0.000 0.990 237 V CB -2.043 29.800 31.823 0.033 0.000 0.634 237 V HN 0.515 nan 8.190 nan 0.000 0.452 238 A N 1.189 124.025 122.820 0.027 0.000 2.038 238 A HA -0.263 4.059 4.320 0.002 0.000 0.224 238 A C 2.167 179.758 177.584 0.011 0.000 1.190 238 A CA 2.496 54.543 52.037 0.017 0.000 0.668 238 A CB -1.535 17.480 19.000 0.025 0.000 0.820 238 A HN 0.851 nan 8.150 nan 0.000 0.474 239 G N -1.718 107.092 108.800 0.017 0.000 2.848 239 G HA2 0.255 4.216 3.960 0.002 0.000 0.208 239 G HA3 0.255 4.216 3.960 0.002 0.000 0.208 239 G C 1.151 176.090 174.900 0.064 0.000 1.152 239 G CA 1.002 46.140 45.100 0.063 0.000 0.789 239 G HN 0.741 nan 8.290 nan 0.000 0.531 240 G N 0.629 109.430 108.800 0.001 0.000 2.430 240 G HA2 0.019 3.980 3.960 0.002 0.000 0.216 240 G HA3 0.019 3.980 3.960 0.002 0.000 0.216 240 G C 0.997 175.900 174.900 0.005 0.000 1.146 240 G CA -0.162 44.937 45.100 -0.002 0.000 0.793 240 G HN 0.359 nan 8.290 nan 0.000 0.537 241 L N 0.735 121.953 121.223 -0.009 0.000 2.650 241 L HA 0.463 4.804 4.340 0.002 0.000 0.239 241 L C 1.051 177.885 176.870 -0.060 0.000 1.412 241 L CA 0.283 55.112 54.840 -0.019 0.000 1.219 241 L CB 0.089 42.139 42.059 -0.014 0.000 1.534 241 L HN 0.301 nan 8.230 nan 0.000 0.430 242 M N -2.717 116.839 119.600 -0.073 0.000 1.401 242 M HA -0.158 4.323 4.480 0.002 0.000 0.210 242 M C 0.127 176.326 176.300 -0.169 0.000 0.853 242 M CA 0.434 55.634 55.300 -0.167 0.000 0.822 242 M CB -0.126 32.302 32.600 -0.287 0.000 1.820 242 M HN 0.115 nan 8.290 nan 0.000 0.734 243 Y N 0.713 120.983 120.300 -0.050 0.000 2.343 243 Y HA 0.418 4.970 4.550 0.002 0.000 0.294 243 Y C 2.214 178.084 175.900 -0.050 0.000 1.122 243 Y CA 1.438 59.503 58.100 -0.059 0.000 1.173 243 Y CB -0.654 37.751 38.460 -0.093 0.000 1.077 243 Y HN 0.420 nan 8.280 nan 0.000 0.542 244 A N 1.240 124.123 122.820 0.105 0.000 2.603 244 A HA 0.173 4.495 4.320 0.002 0.000 0.179 244 A C 1.311 178.924 177.584 0.048 0.000 1.156 244 A CA 0.483 52.551 52.037 0.053 0.000 0.871 244 A CB -1.520 17.496 19.000 0.026 0.000 0.884 244 A HN 0.318 nan 8.150 nan 0.000 0.553 245 A N 0.373 123.215 122.820 0.037 0.000 2.600 245 A HA 0.262 4.583 4.320 0.002 0.000 0.244 245 A C -0.925 176.676 177.584 0.030 0.000 1.016 245 A CA 0.119 52.175 52.037 0.033 0.000 0.778 245 A CB -0.507 18.510 19.000 0.028 0.000 0.920 245 A HN 0.425 nan 8.150 nan 0.000 0.513 246 P HA -0.115 nan 4.420 nan 0.000 0.218 246 P C 0.319 177.630 177.300 0.018 0.000 1.149 246 P CA 1.491 64.611 63.100 0.033 0.000 0.817 246 P CB 0.051 31.769 31.700 0.030 0.000 0.785 247 K N -0.604 119.803 120.400 0.011 0.000 2.814 247 K HA 0.261 4.582 4.320 0.002 0.000 0.213 247 K C 1.429 178.024 176.600 -0.008 0.000 1.113 247 K CA -0.200 56.087 56.287 0.001 0.000 1.145 247 K CB 0.442 32.946 32.500 0.005 0.000 0.948 247 K HN -0.005 nan 8.250 nan 0.000 0.464 248 R N 1.281 121.771 120.500 -0.017 0.000 2.223 248 R HA -0.004 4.337 4.340 0.002 0.000 0.198 248 R C 1.882 178.154 176.300 -0.047 0.000 0.984 248 R CA 0.593 56.678 56.100 -0.025 0.000 1.018 248 R CB 0.279 30.566 30.300 -0.020 0.000 0.945 248 R HN 0.201 nan 8.270 nan 0.000 0.479 249 K N 0.584 120.943 120.400 -0.068 0.000 2.418 249 K HA 0.030 4.351 4.320 0.002 0.000 0.195 249 K C 0.385 176.951 176.600 -0.057 0.000 1.035 249 K CA 0.486 56.721 56.287 -0.087 0.000 1.003 249 K CB 0.266 32.688 32.500 -0.129 0.000 0.793 249 K HN -0.062 nan 8.250 nan 0.000 0.494 250 S N 0.308 115.985 115.700 -0.039 0.000 2.617 250 S HA 0.377 4.848 4.470 0.002 0.000 0.283 250 S C 1.134 175.723 174.600 -0.020 0.000 1.189 250 S CA -0.448 57.737 58.200 -0.026 0.000 1.036 250 S CB 1.564 64.753 63.200 -0.017 0.000 1.014 250 S HN 0.115 nan 8.310 nan 0.000 0.522 251 V N 1.817 121.721 119.914 -0.017 0.000 0.696 251 V HA -0.359 3.762 4.120 0.002 0.000 0.092 251 V C 1.662 177.748 176.094 -0.012 0.000 0.790 251 V CA 1.802 64.094 62.300 -0.013 0.000 3.098 251 V CB -2.202 29.616 31.823 -0.008 0.000 0.200 251 V HN 1.680 nan 8.190 nan 0.000 0.102 252 V N -2.920 116.989 119.914 -0.009 0.000 0.426 252 V HA 0.253 4.375 4.120 0.002 0.000 0.092 252 V C 0.146 176.238 176.094 -0.005 0.000 2.610 252 V CA 0.994 63.290 62.300 -0.006 0.000 3.748 252 V CB -1.079 30.739 31.823 -0.008 0.000 1.014 252 V HN 2.690 nan 8.190 nan 0.000 1.067 253 A N -1.196 121.620 122.820 -0.005 0.000 2.568 253 A HA 1.044 5.365 4.320 0.002 0.000 0.291 253 A C -0.545 177.036 177.584 -0.005 0.000 1.159 253 A CA 0.458 52.493 52.037 -0.004 0.000 0.679 253 A CB 1.484 20.481 19.000 -0.004 0.000 1.285 253 A HN 1.875 nan 8.150 nan 0.000 0.428 254 A N -0.257 122.561 122.820 -0.004 0.000 2.468 254 A HA 0.974 5.295 4.320 0.002 0.000 0.277 254 A C -0.236 177.345 177.584 -0.004 0.000 1.203 254 A CA -0.528 51.507 52.037 -0.004 0.000 0.932 254 A CB 1.297 20.295 19.000 -0.003 0.000 1.438 254 A HN 1.227 nan 8.150 nan 0.000 0.468 255 M N 0.000 119.598 119.600 -0.004 0.000 2.572 255 M HA 0.000 4.481 4.480 0.002 0.000 0.227 255 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 255 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 255 M HN 0.000 nan 8.290 nan 0.000 0.411