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 2aw7_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 Q N -0.070 119.715 119.800 -0.025 0.000 2.878 2 Q HA 0.789 5.129 4.340 -0.000 0.000 0.341 2 Q C -0.860 175.107 176.000 -0.056 0.000 0.824 2 Q CA -1.117 54.664 55.803 -0.037 0.000 0.811 2 Q CB 0.569 29.282 28.738 -0.043 0.000 1.364 2 Q HN 0.780 nan 8.270 nan 0.000 0.514 3 K N -0.527 119.825 120.400 -0.079 0.000 6.865 3 K HA -0.070 4.250 4.320 -0.000 0.000 0.761 3 K C -0.834 175.714 176.600 -0.087 0.000 2.274 3 K CA 0.273 56.487 56.287 -0.122 0.000 1.700 3 K CB -0.746 31.654 32.500 -0.167 0.000 1.937 3 K HN 0.452 nan 8.250 nan 0.000 0.307 4 V N 3.811 123.673 119.914 -0.086 0.000 2.881 4 V HA 0.049 4.169 4.120 -0.000 0.000 0.303 4 V C 0.531 176.616 176.094 -0.015 0.000 1.070 4 V CA -0.112 62.169 62.300 -0.032 0.000 1.074 4 V CB 0.978 32.786 31.823 -0.025 0.000 1.012 4 V HN 0.664 nan 8.190 nan 0.000 0.482 5 H N 7.969 126.991 119.070 -0.080 0.000 3.237 5 H HA 0.047 4.603 4.556 -0.000 0.000 0.270 5 H C -1.376 173.861 175.328 -0.151 0.000 0.900 5 H CA -0.732 55.242 56.048 -0.124 0.000 1.415 5 H CB 0.923 30.674 29.762 -0.019 0.000 1.484 5 H HN 0.556 nan 8.280 nan 0.000 0.540 6 P HA -0.136 nan 4.420 nan 0.000 0.234 6 P C 0.284 177.623 177.300 0.065 0.000 1.162 6 P CA 1.083 64.179 63.100 -0.008 0.000 0.759 6 P CB 0.390 32.070 31.700 -0.033 0.000 0.813 7 N N 0.100 118.855 118.700 0.090 0.000 2.684 7 N HA 0.050 4.790 4.740 -0.000 0.000 0.220 7 N C 2.078 177.520 175.510 -0.114 0.000 1.037 7 N CA 0.944 53.981 53.050 -0.021 0.000 0.975 7 N CB -0.880 37.593 38.487 -0.022 0.000 1.426 7 N HN -0.103 nan 8.380 nan 0.000 0.450 8 G N 0.344 108.972 108.800 -0.287 0.000 2.527 8 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 8 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 8 G C 1.301 176.192 174.900 -0.015 0.000 1.117 8 G CA 0.890 45.914 45.100 -0.127 0.000 0.759 8 G HN 0.402 nan 8.290 nan 0.000 0.556 9 I N -0.508 120.051 120.570 -0.018 0.000 2.731 9 I HA 0.188 4.358 4.170 -0.000 0.000 0.260 9 I C 1.971 178.087 176.117 -0.001 0.000 1.138 9 I CA 0.310 61.609 61.300 -0.001 0.000 1.461 9 I CB 0.077 38.068 38.000 -0.015 0.000 1.128 9 I HN -0.101 nan 8.210 nan 0.000 0.438 10 R N 0.781 121.275 120.500 -0.011 0.000 2.319 10 R HA 0.180 4.520 4.340 -0.000 0.000 0.204 10 R C 1.969 178.233 176.300 -0.060 0.000 0.954 10 R CA 0.137 56.222 56.100 -0.025 0.000 1.066 10 R CB -0.797 29.494 30.300 -0.014 0.000 0.991 10 R HN 0.420 nan 8.270 nan 0.000 0.486 11 L N -0.255 120.956 121.223 -0.019 0.000 2.085 11 L HA -0.255 4.085 4.340 -0.000 0.000 0.218 11 L C 2.014 178.716 176.870 -0.279 0.000 1.080 11 L CA 2.026 56.852 54.840 -0.023 0.000 0.776 11 L CB -0.585 41.656 42.059 0.304 0.000 0.891 11 L HN 0.330 nan 8.230 nan 0.000 0.437 12 G N -1.368 107.346 108.800 -0.145 0.000 2.833 12 G HA2 0.165 4.125 3.960 -0.000 0.000 0.210 12 G HA3 0.165 4.125 3.960 -0.000 0.000 0.210 12 G C 0.664 175.468 174.900 -0.161 0.000 1.139 12 G CA -0.254 44.728 45.100 -0.197 0.000 0.771 12 G HN 0.099 nan 8.290 nan 0.000 0.535 13 I N 2.282 122.786 120.570 -0.109 0.000 2.321 13 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 13 I C 1.239 177.310 176.117 -0.076 0.000 0.998 13 I CA -1.365 59.891 61.300 -0.074 0.000 1.227 13 I CB 0.567 38.545 38.000 -0.036 0.000 1.368 13 I HN 0.220 nan 8.210 nan 0.000 0.466 14 V N 2.777 122.649 119.914 -0.071 0.000 5.404 14 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 14 V C -0.109 175.945 176.094 -0.067 0.000 0.682 14 V CA 1.064 63.332 62.300 -0.054 0.000 0.608 14 V CB -2.204 29.613 31.823 -0.010 0.000 0.311 14 V HN 1.068 nan 8.190 nan 0.000 0.680 15 K N 2.064 122.385 120.400 -0.133 0.000 2.610 15 K HA 0.588 4.908 4.320 -0.000 0.000 0.274 15 K C -2.348 174.079 176.600 -0.289 0.000 1.049 15 K CA -0.695 55.503 56.287 -0.149 0.000 0.945 15 K CB 2.277 34.711 32.500 -0.109 0.000 1.313 15 K HN 0.367 nan 8.250 nan 0.000 0.463 16 P HA 0.298 nan 4.420 nan 0.000 0.286 16 P C -0.706 176.454 177.300 -0.233 0.000 1.293 16 P CA -0.393 62.546 63.100 -0.268 0.000 0.770 16 P CB 0.509 32.155 31.700 -0.090 0.000 1.206 17 W N 0.189 121.487 121.300 -0.003 0.000 2.532 17 W HA 0.199 4.859 4.660 0.000 0.000 0.321 17 W C 0.794 177.313 176.519 -0.000 0.000 1.037 17 W CA -0.415 56.922 57.345 -0.013 0.000 1.220 17 W CB 0.700 30.144 29.460 -0.026 0.000 1.361 17 W HN 0.331 nan 8.180 nan 0.000 0.468 18 N N 1.174 120.008 118.700 0.225 0.000 2.588 18 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 18 N C -0.060 175.539 175.510 0.148 0.000 1.094 18 N CA 0.880 54.000 53.050 0.117 0.000 0.921 18 N CB 0.167 38.683 38.487 0.049 0.000 0.959 18 N HN 0.029 nan 8.380 nan 0.000 0.448 19 S N -1.074 114.747 115.700 0.201 0.000 2.609 19 S HA 0.129 4.599 4.470 -0.000 0.000 0.250 19 S C -0.828 173.861 174.600 0.148 0.000 1.112 19 S CA -0.747 57.612 58.200 0.266 0.000 1.102 19 S CB 1.132 64.555 63.200 0.370 0.000 1.124 19 S HN 0.090 nan 8.310 nan 0.000 0.460 20 T N 5.907 120.608 114.554 0.245 0.000 3.042 20 T HA 0.627 4.977 4.350 -0.000 0.000 0.356 20 T C -0.634 174.208 174.700 0.235 0.000 1.233 20 T CA -0.384 61.814 62.100 0.162 0.000 1.038 20 T CB -0.168 68.842 68.868 0.238 0.000 1.089 20 T HN 0.676 nan 8.240 nan 0.000 0.531 21 W N 3.344 124.693 121.300 0.082 0.000 3.018 21 W HA 0.707 5.367 4.660 -0.000 0.000 0.352 21 W C -2.331 174.283 176.519 0.157 0.000 1.230 21 W CA -1.881 55.522 57.345 0.096 0.000 1.162 21 W CB 0.751 30.221 29.460 0.017 0.000 1.483 21 W HN 0.391 nan 8.180 nan 0.000 0.584 22 F N 1.243 121.408 119.950 0.358 0.000 2.551 22 F HA 0.750 5.277 4.527 -0.000 0.000 0.316 22 F C -0.523 175.523 175.800 0.410 0.000 1.089 22 F CA -0.511 57.638 58.000 0.248 0.000 0.915 22 F CB 1.820 40.913 39.000 0.155 0.000 1.186 22 F HN 0.660 nan 8.300 nan 0.000 0.456 23 A N 3.739 126.571 122.820 0.022 0.000 2.612 23 A HA 0.578 4.898 4.320 -0.000 0.000 0.293 23 A C -1.942 175.668 177.584 0.043 0.000 1.075 23 A CA -0.837 51.355 52.037 0.258 0.000 0.680 23 A CB 1.537 20.837 19.000 0.499 0.000 1.279 23 A HN 0.662 nan 8.150 nan 0.000 0.411 24 N N 0.851 119.633 118.700 0.138 0.000 2.626 24 N HA 0.508 5.248 4.740 -0.000 0.000 0.242 24 N C 0.692 176.237 175.510 0.060 0.000 1.005 24 N CA 0.956 54.042 53.050 0.060 0.000 0.905 24 N CB 0.660 39.224 38.487 0.129 0.000 1.128 24 N HN 0.823 nan 8.380 nan 0.000 0.512 25 T N 0.776 115.335 114.554 0.008 0.000 13.359 25 T HA -0.470 3.880 4.350 -0.000 0.000 0.419 25 T C 1.434 176.184 174.700 0.084 0.000 1.441 25 T CA 2.219 64.326 62.100 0.012 0.000 2.357 25 T CB -1.074 67.782 68.868 -0.020 0.000 2.803 25 T HN 0.719 nan 8.240 nan 0.000 0.589 26 K N 3.019 123.454 120.400 0.059 0.000 2.366 26 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 26 K C 1.829 178.471 176.600 0.070 0.000 1.045 26 K CA 2.297 58.617 56.287 0.054 0.000 0.934 26 K CB -0.245 32.280 32.500 0.041 0.000 0.746 26 K HN 0.752 nan 8.250 nan 0.000 0.470 27 E N -0.425 119.843 120.200 0.112 0.000 2.290 27 E HA 0.048 4.398 4.350 -0.000 0.000 0.199 27 E C 1.520 178.206 176.600 0.143 0.000 0.912 27 E CA -0.105 56.357 56.400 0.104 0.000 0.924 27 E CB -0.175 29.599 29.700 0.122 0.000 0.901 27 E HN 0.131 nan 8.360 nan 0.000 0.487 28 F N 2.434 122.433 119.950 0.081 0.000 2.015 28 F HA -0.317 4.210 4.527 -0.000 0.000 0.297 28 F C 2.460 178.314 175.800 0.089 0.000 1.141 28 F CA 1.997 60.092 58.000 0.159 0.000 1.192 28 F CB -0.534 38.485 39.000 0.033 0.000 0.957 28 F HN 0.005 nan 8.300 nan 0.000 0.491 29 A N -0.092 122.873 122.820 0.241 0.000 1.927 29 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 29 A C 1.751 179.324 177.584 -0.018 0.000 1.185 29 A CA 2.547 54.637 52.037 0.088 0.000 0.639 29 A CB -1.266 17.768 19.000 0.057 0.000 0.820 29 A HN 0.571 nan 8.150 nan 0.000 0.451 30 D N -0.702 119.684 120.400 -0.024 0.000 2.162 30 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 30 D C 1.735 177.945 176.300 -0.150 0.000 0.967 30 D CA 1.149 55.105 54.000 -0.074 0.000 0.840 30 D CB -0.365 40.404 40.800 -0.051 0.000 0.972 30 D HN 0.418 nan 8.370 nan 0.000 0.482 31 N N 0.191 118.761 118.700 -0.215 0.000 2.120 31 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 31 N C 1.712 176.972 175.510 -0.416 0.000 1.024 31 N CA 0.545 53.324 53.050 -0.452 0.000 0.852 31 N CB -0.236 37.734 38.487 -0.861 0.000 1.003 31 N HN 0.140 nan 8.380 nan 0.000 0.424 32 L N 0.647 121.712 121.223 -0.263 0.000 2.013 32 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 32 L C 2.189 178.894 176.870 -0.274 0.000 1.073 32 L CA 1.545 56.265 54.840 -0.200 0.000 0.753 32 L CB -0.604 41.296 42.059 -0.265 0.000 0.890 32 L HN 0.366 nan 8.230 nan 0.000 0.432 33 D N -0.032 120.200 120.400 -0.279 0.000 2.103 33 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 33 D C 2.182 178.427 176.300 -0.092 0.000 0.997 33 D CA 2.293 56.169 54.000 -0.206 0.000 0.833 33 D CB 0.123 40.839 40.800 -0.141 0.000 0.961 33 D HN 0.402 nan 8.370 nan 0.000 0.447 34 S N 0.379 116.010 115.700 -0.114 0.000 2.370 34 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 34 S C 1.818 176.357 174.600 -0.101 0.000 1.033 34 S CA 1.779 59.918 58.200 -0.102 0.000 1.011 34 S CB -0.597 62.522 63.200 -0.134 0.000 0.852 34 S HN 0.284 nan 8.310 nan 0.000 0.457 35 D N 0.783 121.120 120.400 -0.106 0.000 2.133 35 D HA -0.149 4.490 4.640 -0.000 0.000 0.195 35 D C 1.526 177.884 176.300 0.096 0.000 0.997 35 D CA 1.351 55.331 54.000 -0.034 0.000 0.840 35 D CB -0.467 40.346 40.800 0.022 0.000 0.947 35 D HN 0.408 nan 8.370 nan 0.000 0.452 36 F N 1.072 120.925 119.950 -0.162 0.000 2.098 36 F HA 0.057 4.584 4.527 -0.000 0.000 0.294 36 F C 2.496 178.116 175.800 -0.301 0.000 1.107 36 F CA 0.860 58.760 58.000 -0.166 0.000 1.234 36 F CB -0.666 38.267 39.000 -0.111 0.000 1.002 36 F HN -0.060 nan 8.300 nan 0.000 0.472 37 K N 0.405 120.707 120.400 -0.165 0.000 2.000 37 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 37 K C 2.078 177.890 176.600 -1.312 0.000 1.053 37 K CA 2.388 58.250 56.287 -0.708 0.000 0.946 37 K CB -1.115 31.182 32.500 -0.338 0.000 0.723 37 K HN 0.302 nan 8.250 nan 0.000 0.446 38 V N -0.142 119.403 119.914 -0.615 0.000 2.453 38 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 38 V C 2.173 178.101 176.094 -0.276 0.000 1.068 38 V CA 1.704 63.807 62.300 -0.330 0.000 1.070 38 V CB -0.709 31.046 31.823 -0.114 0.000 0.664 38 V HN 0.254 nan 8.190 nan 0.000 0.461 39 R N 0.843 121.175 120.500 -0.281 0.000 2.070 39 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 39 R C 2.659 178.858 176.300 -0.168 0.000 1.138 39 R CA 2.128 58.110 56.100 -0.196 0.000 0.936 39 R CB -0.583 29.579 30.300 -0.230 0.000 0.839 39 R HN 0.790 nan 8.270 nan 0.000 0.429 40 Q N 0.059 119.725 119.800 -0.225 0.000 2.226 40 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 40 Q C 1.845 177.912 176.000 0.111 0.000 0.975 40 Q CA 1.600 57.360 55.803 -0.073 0.000 0.866 40 Q CB -0.434 28.279 28.738 -0.040 0.000 0.915 40 Q HN 0.633 nan 8.270 nan 0.000 0.440 41 Y N 0.569 120.865 120.300 -0.007 0.000 2.337 41 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 41 Y C 2.314 178.208 175.900 -0.009 0.000 1.123 41 Y CA -0.073 58.024 58.100 -0.005 0.000 1.201 41 Y CB 0.095 38.554 38.460 -0.003 0.000 1.011 41 Y HN 0.002 nan 8.280 nan 0.000 0.545 42 L N 0.316 121.609 121.223 0.116 0.000 2.376 42 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 42 L C 2.307 179.199 176.870 0.036 0.000 1.133 42 L CA 1.452 56.327 54.840 0.059 0.000 0.816 42 L CB -0.669 41.402 42.059 0.019 0.000 0.933 42 L HN 0.435 nan 8.230 nan 0.000 0.449 43 T N -3.175 111.398 114.554 0.032 0.000 2.866 43 T HA -0.154 4.196 4.350 -0.000 0.000 0.250 43 T C 1.877 176.591 174.700 0.023 0.000 1.033 43 T CA 0.483 62.591 62.100 0.013 0.000 1.145 43 T CB -0.056 68.808 68.868 -0.007 0.000 0.866 43 T HN 0.068 nan 8.240 nan 0.000 0.434 44 K N 1.217 121.643 120.400 0.044 0.000 2.026 44 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 44 K C 2.418 179.035 176.600 0.029 0.000 1.048 44 K CA 1.451 57.760 56.287 0.037 0.000 0.929 44 K CB -0.186 32.344 32.500 0.051 0.000 0.713 44 K HN 0.418 nan 8.250 nan 0.000 0.439 45 E N -0.007 120.217 120.200 0.040 0.000 2.331 45 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 45 E C -0.227 176.384 176.600 0.020 0.000 1.008 45 E CA 1.113 57.529 56.400 0.027 0.000 0.843 45 E CB 0.025 29.748 29.700 0.039 0.000 0.761 45 E HN 0.381 nan 8.360 nan 0.000 0.507 46 L N -5.379 115.856 121.223 0.020 0.000 2.409 46 L HA 0.521 4.861 4.340 -0.000 0.000 0.262 46 L C 0.038 176.913 176.870 0.008 0.000 1.346 46 L CA -0.579 54.268 54.840 0.013 0.000 0.848 46 L CB 0.786 42.853 42.059 0.014 0.000 1.006 46 L HN -0.232 nan 8.230 nan 0.000 0.505 47 A N 1.012 123.835 122.820 0.005 0.000 2.063 47 A HA 0.183 4.503 4.320 -0.000 0.000 0.211 47 A C 2.009 179.590 177.584 -0.004 0.000 1.177 47 A CA 0.451 52.487 52.037 -0.002 0.000 0.759 47 A CB 0.101 19.098 19.000 -0.004 0.000 0.857 47 A HN 0.647 nan 8.150 nan 0.000 0.468 48 K N 0.473 120.872 120.400 -0.001 0.000 2.001 48 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 48 K C 2.241 178.840 176.600 -0.002 0.000 1.050 48 K CA 1.590 57.876 56.287 -0.001 0.000 0.934 48 K CB -0.398 32.102 32.500 0.001 0.000 0.718 48 K HN 0.393 nan 8.250 nan 0.000 0.443 49 A N 0.989 123.809 122.820 0.001 0.000 1.933 49 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 49 A C 0.514 178.098 177.584 0.000 0.000 1.175 49 A CA 0.953 52.991 52.037 0.002 0.000 0.628 49 A CB -0.276 18.727 19.000 0.005 0.000 0.814 49 A HN 0.276 nan 8.150 nan 0.000 0.444 50 S N -1.486 114.213 115.700 -0.002 0.000 3.232 50 S HA -0.071 4.399 4.470 -0.000 0.000 0.706 50 S C 0.107 174.706 174.600 -0.001 0.000 0.765 50 S CA 0.177 58.372 58.200 -0.008 0.000 1.402 50 S CB -1.788 61.404 63.200 -0.013 0.000 1.062 50 S HN 1.778 nan 8.310 nan 0.000 0.744 51 V N 1.832 121.745 119.914 -0.001 0.000 3.641 51 V HA 0.813 4.933 4.120 -0.000 0.000 0.286 51 V C 1.243 177.340 176.094 0.004 0.000 1.027 51 V CA 0.629 62.938 62.300 0.014 0.000 1.032 51 V CB 1.641 33.473 31.823 0.016 0.000 1.238 51 V HN 1.412 nan 8.190 nan 0.000 0.439 52 S N -0.960 114.754 115.700 0.023 0.000 2.578 52 S HA 0.505 4.975 4.470 -0.000 0.000 0.228 52 S C 0.467 175.017 174.600 -0.083 0.000 1.022 52 S CA -0.271 57.927 58.200 -0.004 0.000 0.967 52 S CB 0.028 63.260 63.200 0.053 0.000 0.914 52 S HN 0.936 nan 8.310 nan 0.000 0.515 53 R N -0.803 119.627 120.500 -0.116 0.000 3.197 53 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 53 R C -2.397 173.809 176.300 -0.157 0.000 0.931 53 R CA -0.276 55.696 56.100 -0.214 0.000 0.805 53 R CB 0.499 30.526 30.300 -0.456 0.000 1.572 53 R HN 0.334 nan 8.270 nan 0.000 0.462 54 I N 1.538 122.012 120.570 -0.160 0.000 2.693 54 I HA 0.200 4.370 4.170 -0.000 0.000 0.271 54 I C -1.694 174.401 176.117 -0.038 0.000 1.408 54 I CA -0.673 60.590 61.300 -0.063 0.000 1.179 54 I CB 1.142 39.111 38.000 -0.052 0.000 1.497 54 I HN 0.376 nan 8.210 nan 0.000 0.434 55 V N 4.858 124.778 119.914 0.011 0.000 2.427 55 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 55 V C -0.171 175.971 176.094 0.079 0.000 1.034 55 V CA -0.429 61.906 62.300 0.059 0.000 0.893 55 V CB 1.451 33.328 31.823 0.091 0.000 0.982 55 V HN 0.516 nan 8.190 nan 0.000 0.452 56 I N 3.602 124.234 120.570 0.103 0.000 2.388 56 I HA 0.432 4.602 4.170 -0.000 0.000 0.281 56 I C 0.174 176.385 176.117 0.158 0.000 1.046 56 I CA 0.080 61.429 61.300 0.083 0.000 1.187 56 I CB 1.044 39.058 38.000 0.023 0.000 1.351 56 I HN 0.822 nan 8.210 nan 0.000 0.472 57 E N 6.830 127.108 120.200 0.131 0.000 2.073 57 E HA 0.375 4.725 4.350 -0.000 0.000 0.269 57 E C -0.492 176.168 176.600 0.100 0.000 0.917 57 E CA -0.793 55.712 56.400 0.175 0.000 0.757 57 E CB 0.612 30.404 29.700 0.153 0.000 1.111 57 E HN 0.456 nan 8.360 nan 0.000 0.410 58 R N 4.985 125.536 120.500 0.085 0.000 2.239 58 R HA 0.433 4.773 4.340 -0.000 0.000 0.332 58 R C -2.417 173.928 176.300 0.075 0.000 0.988 58 R CA -1.588 54.514 56.100 0.003 0.000 0.859 58 R CB 1.261 31.455 30.300 -0.177 0.000 1.148 58 R HN 0.289 nan 8.270 nan 0.000 0.482 59 P HA 0.102 nan 4.420 nan 0.000 0.342 59 P C -0.335 177.000 177.300 0.058 0.000 1.384 59 P CA -0.471 62.676 63.100 0.079 0.000 0.837 59 P CB 0.287 32.023 31.700 0.062 0.000 2.025 60 A N 0.085 122.934 122.820 0.049 0.000 2.535 60 A HA 0.027 4.347 4.320 -0.000 0.000 0.290 60 A C 0.764 178.361 177.584 0.021 0.000 1.270 60 A CA 0.208 52.268 52.037 0.038 0.000 0.937 60 A CB -1.545 17.474 19.000 0.032 0.000 1.096 60 A HN 0.486 nan 8.150 nan 0.000 0.534 61 K N 0.615 121.023 120.400 0.014 0.000 3.185 61 K HA -0.194 4.126 4.320 -0.000 0.000 0.298 61 K C 0.422 177.015 176.600 -0.013 0.000 1.178 61 K CA 1.340 57.624 56.287 -0.005 0.000 0.882 61 K CB -1.736 30.764 32.500 0.000 0.000 1.218 61 K HN 0.673 nan 8.250 nan 0.000 0.454 62 S N -0.181 115.514 115.700 -0.007 0.000 2.776 62 S HA 0.817 5.287 4.470 -0.000 0.000 0.306 62 S C -0.218 174.368 174.600 -0.023 0.000 1.114 62 S CA -0.715 57.479 58.200 -0.009 0.000 0.973 62 S CB 2.140 65.344 63.200 0.007 0.000 1.250 62 S HN 0.348 nan 8.310 nan 0.000 0.549 63 I N 0.744 121.304 120.570 -0.016 0.000 2.715 63 I HA 0.229 4.399 4.170 -0.000 0.000 0.278 63 I C 0.418 176.533 176.117 -0.003 0.000 1.388 63 I CA -0.341 60.944 61.300 -0.025 0.000 1.129 63 I CB 0.734 38.695 38.000 -0.064 0.000 1.422 63 I HN 0.531 nan 8.210 nan 0.000 0.436 64 R N 3.951 124.461 120.500 0.016 0.000 2.096 64 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 64 R C 0.599 176.913 176.300 0.023 0.000 1.134 64 R CA 2.017 58.133 56.100 0.026 0.000 0.917 64 R CB -0.126 30.201 30.300 0.044 0.000 0.832 64 R HN 0.644 nan 8.270 nan 0.000 0.430 65 V N 0.890 120.821 119.914 0.028 0.000 6.401 65 V HA -0.183 3.937 4.120 -0.000 0.000 0.347 65 V C -0.541 175.580 176.094 0.045 0.000 0.414 65 V CA 0.933 63.248 62.300 0.026 0.000 0.702 65 V CB -2.532 29.297 31.823 0.011 0.000 0.288 65 V HN 0.429 nan 8.190 nan 0.000 1.264 66 T N 2.586 117.181 114.554 0.068 0.000 2.765 66 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 66 T C -0.033 174.756 174.700 0.147 0.000 0.946 66 T CA 0.486 62.643 62.100 0.095 0.000 1.185 66 T CB 0.869 69.805 68.868 0.114 0.000 0.887 66 T HN 0.530 nan 8.240 nan 0.000 0.532 67 I N 3.693 124.343 120.570 0.134 0.000 2.493 67 I HA 0.343 4.513 4.170 -0.000 0.000 0.298 67 I C 0.127 176.385 176.117 0.235 0.000 0.998 67 I CA -0.543 60.853 61.300 0.162 0.000 1.137 67 I CB 1.118 39.163 38.000 0.075 0.000 1.310 67 I HN 0.647 nan 8.210 nan 0.000 0.445 68 H N 4.489 123.558 119.070 -0.002 0.000 2.508 68 H HA 0.686 5.242 4.556 -0.000 0.000 0.344 68 H C -0.738 174.587 175.328 -0.006 0.000 1.192 68 H CA -0.949 55.098 56.048 -0.003 0.000 1.290 68 H CB 1.569 31.329 29.762 -0.003 0.000 1.571 68 H HN 0.518 nan 8.280 nan 0.000 0.555 69 T N -0.202 114.415 114.554 0.105 0.000 2.840 69 T HA 0.270 4.620 4.350 -0.000 0.000 0.317 69 T C 0.365 175.084 174.700 0.032 0.000 1.401 69 T CA -0.407 61.724 62.100 0.052 0.000 1.028 69 T CB 1.624 70.509 68.868 0.028 0.000 1.317 69 T HN 0.686 nan 8.240 nan 0.000 0.495 70 A N 1.486 124.318 122.820 0.021 0.000 2.275 70 A HA 0.401 4.721 4.320 -0.000 0.000 0.212 70 A C 0.694 178.282 177.584 0.005 0.000 1.201 70 A CA 0.129 52.174 52.037 0.013 0.000 0.843 70 A CB -0.229 18.776 19.000 0.009 0.000 0.873 70 A HN 0.704 nan 8.150 nan 0.000 0.492 71 R N -1.543 118.960 120.500 0.005 0.000 3.179 71 R HA 0.151 4.491 4.340 -0.000 0.000 0.288 71 R C -3.116 173.184 176.300 0.001 0.000 1.263 71 R CA -0.832 55.269 56.100 0.001 0.000 1.013 71 R CB -0.408 29.893 30.300 0.001 0.000 1.379 71 R HN -0.018 nan 8.270 nan 0.000 0.367 72 P HA -0.033 nan 4.420 nan 0.000 0.259 72 P C 1.018 178.317 177.300 -0.001 0.000 1.307 72 P CA 0.807 63.906 63.100 -0.002 0.000 0.768 72 P CB 0.376 32.072 31.700 -0.007 0.000 1.199 73 G N 1.705 110.504 108.800 -0.001 0.000 2.639 73 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 73 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 73 G C 1.394 176.295 174.900 0.000 0.000 1.267 73 G CA 0.572 45.671 45.100 -0.001 0.000 0.801 73 G HN 0.368 nan 8.290 nan 0.000 0.592 74 I N 0.654 121.224 120.570 0.002 0.000 2.315 74 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 74 I C 2.684 178.803 176.117 0.004 0.000 1.117 74 I CA 0.948 62.249 61.300 0.002 0.000 1.404 74 I CB -0.073 37.928 38.000 0.003 0.000 1.071 74 I HN 0.101 nan 8.210 nan 0.000 0.419 75 V N 1.793 121.710 119.914 0.005 0.000 2.219 75 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 75 V C 2.472 178.568 176.094 0.005 0.000 1.053 75 V CA 2.014 64.318 62.300 0.006 0.000 1.009 75 V CB -0.889 30.938 31.823 0.008 0.000 0.636 75 V HN 0.340 nan 8.190 nan 0.000 0.445 76 I N 0.233 120.804 120.570 0.002 0.000 2.060 76 I HA 0.109 4.279 4.170 -0.000 0.000 0.233 76 I C 1.403 177.520 176.117 0.001 0.000 1.054 76 I CA 2.066 63.367 61.300 0.001 0.000 1.318 76 I CB -1.941 36.058 38.000 -0.002 0.000 1.054 76 I HN 0.628 nan 8.210 nan 0.000 0.395 77 G N 0.946 109.746 108.800 0.001 0.000 2.756 77 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.678 77 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.678 77 G C -0.255 174.645 174.900 -0.000 0.000 1.349 77 G CA -0.641 44.459 45.100 0.000 0.000 0.847 77 G HN 0.349 nan 8.290 nan 0.000 0.548 78 K N 1.183 121.582 120.400 -0.000 0.000 2.405 78 K HA 0.132 4.452 4.320 -0.000 0.000 0.276 78 K C 0.886 177.486 176.600 -0.001 0.000 1.099 78 K CA 1.057 57.344 56.287 -0.001 0.000 1.120 78 K CB 0.005 32.505 32.500 -0.001 0.000 0.877 78 K HN 0.751 nan 8.250 nan 0.000 0.472 79 K N 1.078 121.478 120.400 -0.001 0.000 3.130 79 K HA -0.231 4.089 4.320 -0.000 0.000 0.282 79 K C 0.538 177.138 176.600 -0.000 0.000 1.145 79 K CA 0.574 56.860 56.287 -0.001 0.000 0.831 79 K CB -2.044 30.456 32.500 -0.001 0.000 1.226 79 K HN 1.132 nan 8.250 nan 0.000 0.478 80 G N 0.912 109.711 108.800 -0.000 0.000 2.314 80 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.292 80 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.292 80 G C 0.293 175.194 174.900 0.001 0.000 1.059 80 G CA 0.681 45.782 45.100 0.001 0.000 0.982 80 G HN 0.654 nan 8.290 nan 0.000 0.505 81 E N -0.913 119.288 120.200 0.001 0.000 2.400 81 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 81 E C 1.205 177.806 176.600 0.002 0.000 1.012 81 E CA 0.620 57.021 56.400 0.001 0.000 0.875 81 E CB 0.171 29.872 29.700 0.000 0.000 0.859 81 E HN 0.456 nan 8.360 nan 0.000 0.498 82 D N -0.134 120.267 120.400 0.002 0.000 2.339 82 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 82 D C 1.500 177.804 176.300 0.005 0.000 1.050 82 D CA 0.230 54.232 54.000 0.003 0.000 0.856 82 D CB 0.839 41.641 40.800 0.003 0.000 0.922 82 D HN 0.095 nan 8.370 nan 0.000 0.518 83 V N 0.695 120.612 119.914 0.005 0.000 3.052 83 V HA -0.089 4.031 4.120 -0.000 0.000 0.254 83 V C 2.343 178.441 176.094 0.008 0.000 1.100 83 V CA 0.734 63.039 62.300 0.007 0.000 1.112 83 V CB 0.022 31.849 31.823 0.006 0.000 0.738 83 V HN 0.022 nan 8.190 nan 0.000 0.469 84 E N 2.634 122.838 120.200 0.005 0.000 2.007 84 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 84 E C 2.150 178.754 176.600 0.006 0.000 0.999 84 E CA 2.280 58.682 56.400 0.005 0.000 0.811 84 E CB -0.459 29.243 29.700 0.003 0.000 0.762 84 E HN 0.682 nan 8.360 nan 0.000 0.450 85 K N 0.663 121.066 120.400 0.005 0.000 2.127 85 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 85 K C 2.152 178.758 176.600 0.010 0.000 1.047 85 K CA 2.061 58.351 56.287 0.004 0.000 0.927 85 K CB -0.710 31.792 32.500 0.002 0.000 0.716 85 K HN 0.254 nan 8.250 nan 0.000 0.450 86 L N 0.660 121.891 121.223 0.014 0.000 1.937 86 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 86 L C 3.016 179.899 176.870 0.022 0.000 1.077 86 L CA 1.539 56.392 54.840 0.022 0.000 0.758 86 L CB -0.990 41.082 42.059 0.021 0.000 0.888 86 L HN 0.250 nan 8.230 nan 0.000 0.433 87 R N 0.745 121.254 120.500 0.016 0.000 2.153 87 R HA -0.229 4.111 4.340 -0.000 0.000 0.252 87 R C 2.319 178.627 176.300 0.013 0.000 1.158 87 R CA 1.794 57.902 56.100 0.013 0.000 0.975 87 R CB -0.246 30.060 30.300 0.010 0.000 0.871 87 R HN 0.266 nan 8.270 nan 0.000 0.450 88 K N 0.494 120.900 120.400 0.011 0.000 1.984 88 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 88 K C 2.206 178.813 176.600 0.011 0.000 1.046 88 K CA 1.677 57.969 56.287 0.008 0.000 0.934 88 K CB -0.776 31.726 32.500 0.003 0.000 0.717 88 K HN 0.257 nan 8.250 nan 0.000 0.438 89 V N -0.670 119.253 119.914 0.015 0.000 2.252 89 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 89 V C 2.437 178.561 176.094 0.048 0.000 1.056 89 V CA 1.960 64.273 62.300 0.021 0.000 1.022 89 V CB -1.212 30.623 31.823 0.020 0.000 0.641 89 V HN -0.005 nan 8.190 nan 0.000 0.445 90 V N 1.384 121.332 119.914 0.056 0.000 2.231 90 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 90 V C 3.150 179.265 176.094 0.035 0.000 1.058 90 V CA 3.008 65.344 62.300 0.059 0.000 1.022 90 V CB -1.569 30.274 31.823 0.033 0.000 0.640 90 V HN 0.736 nan 8.190 nan 0.000 0.445 91 A N -0.769 122.061 122.820 0.018 0.000 2.019 91 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 91 A C 1.983 179.573 177.584 0.009 0.000 1.164 91 A CA 2.022 54.062 52.037 0.006 0.000 0.644 91 A CB -0.659 18.342 19.000 0.002 0.000 0.805 91 A HN 0.603 nan 8.150 nan 0.000 0.449 92 D N -0.303 120.106 120.400 0.015 0.000 2.117 92 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 92 D C 1.645 177.956 176.300 0.018 0.000 0.987 92 D CA 1.195 55.201 54.000 0.010 0.000 0.829 92 D CB -0.136 40.666 40.800 0.004 0.000 0.961 92 D HN 0.412 nan 8.370 nan 0.000 0.460 93 I N 0.522 121.119 120.570 0.044 0.000 2.193 93 I HA -0.058 4.112 4.170 -0.000 0.000 0.240 93 I C 1.134 177.276 176.117 0.042 0.000 1.084 93 I CA 0.754 62.097 61.300 0.073 0.000 1.365 93 I CB -0.266 37.848 38.000 0.191 0.000 1.064 93 I HN -0.067 nan 8.210 nan 0.000 0.410 94 A N 1.105 123.939 122.820 0.023 0.000 2.506 94 A HA 0.536 4.856 4.320 -0.000 0.000 0.320 94 A C 0.854 178.427 177.584 -0.018 0.000 1.424 94 A CA -0.263 51.766 52.037 -0.014 0.000 1.044 94 A CB -0.886 18.088 19.000 -0.043 0.000 1.140 94 A HN 0.363 nan 8.150 nan 0.000 0.538 95 G N 2.072 110.863 108.800 -0.015 0.000 2.513 95 G HA2 0.412 4.372 3.960 -0.000 0.000 0.290 95 G HA3 0.412 4.372 3.960 -0.000 0.000 0.290 95 G C 0.105 174.994 174.900 -0.019 0.000 0.708 95 G CA 1.034 46.125 45.100 -0.014 0.000 2.012 95 G HN 1.814 nan 8.290 nan 0.000 0.493 96 V N -1.273 118.631 119.914 -0.017 0.000 3.121 96 V HA 0.407 4.527 4.120 -0.000 0.000 0.263 96 V C -2.699 173.386 176.094 -0.014 0.000 1.795 96 V CA -2.184 60.105 62.300 -0.018 0.000 0.979 96 V CB 1.574 33.380 31.823 -0.029 0.000 1.335 96 V HN 0.298 nan 8.190 nan 0.000 0.462 97 P HA 0.434 nan 4.420 nan 0.000 0.265 97 P C -0.500 176.795 177.300 -0.008 0.000 1.193 97 P CA 0.590 63.686 63.100 -0.006 0.000 0.765 97 P CB 1.190 32.888 31.700 -0.002 0.000 0.823 98 A N 3.655 126.472 122.820 -0.005 0.000 2.340 98 A HA 0.352 4.672 4.320 -0.000 0.000 0.297 98 A C 0.402 177.988 177.584 0.002 0.000 1.195 98 A CA -0.664 51.371 52.037 -0.004 0.000 0.769 98 A CB 0.899 19.896 19.000 -0.005 0.000 1.163 98 A HN 0.536 nan 8.150 nan 0.000 0.472 99 Q N 0.254 120.057 119.800 0.005 0.000 2.319 99 Q HA 0.672 5.012 4.340 -0.000 0.000 0.173 99 Q C -0.793 175.214 176.000 0.012 0.000 1.112 99 Q CA -0.321 55.487 55.803 0.009 0.000 1.144 99 Q CB 0.537 29.283 28.738 0.013 0.000 1.765 99 Q HN 0.740 nan 8.270 nan 0.000 0.594 100 I N -0.408 120.171 120.570 0.014 0.000 2.714 100 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 100 I C -2.209 173.917 176.117 0.015 0.000 1.663 100 I CA -0.262 61.048 61.300 0.016 0.000 1.011 100 I CB 1.990 39.999 38.000 0.014 0.000 1.462 100 I HN 0.571 nan 8.210 nan 0.000 0.476 101 N N 5.323 124.035 118.700 0.019 0.000 2.571 101 N HA 0.750 5.490 4.740 -0.000 0.000 0.273 101 N C -1.720 173.793 175.510 0.005 0.000 1.340 101 N CA -0.448 52.608 53.050 0.009 0.000 0.789 101 N CB 2.399 40.893 38.487 0.012 0.000 1.514 101 N HN 0.562 nan 8.380 nan 0.000 0.499 102 I N 0.090 120.648 120.570 -0.019 0.000 2.769 102 I HA 0.741 4.911 4.170 -0.000 0.000 0.298 102 I C -0.593 175.465 176.117 -0.099 0.000 1.128 102 I CA -0.621 60.659 61.300 -0.034 0.000 1.031 102 I CB 1.686 39.673 38.000 -0.021 0.000 1.235 102 I HN 0.689 nan 8.210 nan 0.000 0.423 103 A N 4.830 127.555 122.820 -0.158 0.000 2.450 103 A HA 0.766 5.086 4.320 -0.000 0.000 0.281 103 A C -0.212 177.286 177.584 -0.143 0.000 1.372 103 A CA -0.199 51.668 52.037 -0.283 0.000 0.886 103 A CB 0.431 19.047 19.000 -0.639 0.000 1.462 103 A HN 0.690 nan 8.150 nan 0.000 0.514 104 E N -1.128 118.993 120.200 -0.132 0.000 2.299 104 E HA 0.474 4.824 4.350 -0.000 0.000 0.260 104 E C -1.264 175.315 176.600 -0.034 0.000 0.944 104 E CA -0.602 55.759 56.400 -0.064 0.000 0.815 104 E CB 1.980 31.646 29.700 -0.056 0.000 1.252 104 E HN 0.246 nan 8.360 nan 0.000 0.418 105 V N 4.300 124.204 119.914 -0.017 0.000 2.153 105 V HA 0.124 4.244 4.120 -0.000 0.000 0.250 105 V C 0.739 176.832 176.094 -0.001 0.000 1.334 105 V CA -0.199 62.099 62.300 -0.003 0.000 1.249 105 V CB -0.770 31.052 31.823 -0.003 0.000 1.371 105 V HN 0.300 nan 8.190 nan 0.000 0.498 106 R N 3.345 123.848 120.500 0.005 0.000 4.806 106 R HA 0.100 4.440 4.340 -0.000 0.000 0.194 106 R C 0.255 176.560 176.300 0.008 0.000 2.211 106 R CA -0.203 55.901 56.100 0.007 0.000 1.801 106 R CB -1.185 29.126 30.300 0.018 0.000 1.251 106 R HN 0.680 nan 8.270 nan 0.000 0.747 107 K N 0.237 120.640 120.400 0.004 0.000 6.098 107 K HA -0.115 4.205 4.320 -0.000 0.000 0.538 107 K C -1.852 174.752 176.600 0.006 0.000 1.338 107 K CA 0.239 56.528 56.287 0.003 0.000 1.473 107 K CB -0.319 32.181 32.500 0.001 0.000 1.815 107 K HN 0.212 nan 8.250 nan 0.000 0.359 108 P HA -0.159 nan 4.420 nan 0.000 0.230 108 P C 0.273 177.575 177.300 0.004 0.000 1.158 108 P CA 0.948 64.051 63.100 0.006 0.000 0.769 108 P CB 0.288 31.991 31.700 0.004 0.000 0.807 109 E N 0.573 120.776 120.200 0.004 0.000 2.520 109 E HA -0.004 4.346 4.350 -0.000 0.000 0.201 109 E C 0.858 177.463 176.600 0.008 0.000 1.122 109 E CA 0.514 56.918 56.400 0.006 0.000 0.896 109 E CB -0.336 29.367 29.700 0.006 0.000 0.891 109 E HN 0.487 nan 8.360 nan 0.000 0.533 110 L N -2.796 118.432 121.223 0.007 0.000 2.318 110 L HA 0.344 4.684 4.340 -0.000 0.000 0.263 110 L C -0.454 176.422 176.870 0.010 0.000 1.461 110 L CA -0.334 54.512 54.840 0.011 0.000 0.749 110 L CB 0.349 42.413 42.059 0.008 0.000 0.917 110 L HN -0.258 nan 8.230 nan 0.000 0.531 111 D N 0.789 121.190 120.400 0.003 0.000 2.486 111 D HA 0.479 5.119 4.640 -0.000 0.000 0.243 111 D C 1.455 177.742 176.300 -0.023 0.000 1.146 111 D CA 1.091 55.090 54.000 -0.002 0.000 0.821 111 D CB 1.168 41.968 40.800 0.000 0.000 1.201 111 D HN 0.642 nan 8.370 nan 0.000 0.525 112 A N 1.347 124.146 122.820 -0.035 0.000 1.260 112 A HA -0.512 3.808 4.320 -0.000 0.000 0.276 112 A C 1.728 179.241 177.584 -0.119 0.000 1.132 112 A CA 2.354 54.341 52.037 -0.083 0.000 1.094 112 A CB -2.059 16.885 19.000 -0.093 0.000 1.471 112 A HN 0.338 nan 8.150 nan 0.000 0.723 113 K N 0.055 120.385 120.400 -0.116 0.000 2.228 113 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 113 K C 1.825 178.368 176.600 -0.094 0.000 1.045 113 K CA 2.154 58.367 56.287 -0.123 0.000 0.931 113 K CB -0.286 32.154 32.500 -0.099 0.000 0.727 113 K HN 0.686 nan 8.250 nan 0.000 0.458 114 L N -1.042 120.141 121.223 -0.066 0.000 2.262 114 L HA -0.046 4.294 4.340 -0.000 0.000 0.197 114 L C 2.105 178.948 176.870 -0.046 0.000 1.073 114 L CA 0.136 54.948 54.840 -0.046 0.000 0.800 114 L CB -0.144 41.901 42.059 -0.024 0.000 0.987 114 L HN -0.069 nan 8.230 nan 0.000 0.470 115 V N 0.788 120.678 119.914 -0.040 0.000 2.313 115 V HA -0.404 3.716 4.120 -0.000 0.000 0.253 115 V C 2.750 178.819 176.094 -0.043 0.000 1.070 115 V CA 2.122 64.404 62.300 -0.030 0.000 1.057 115 V CB -1.229 30.581 31.823 -0.022 0.000 0.653 115 V HN 0.531 nan 8.190 nan 0.000 0.450 116 A N 0.153 122.926 122.820 -0.079 0.000 1.865 116 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 116 A C 2.144 179.685 177.584 -0.073 0.000 1.191 116 A CA 2.174 54.152 52.037 -0.098 0.000 0.623 116 A CB -0.827 18.073 19.000 -0.168 0.000 0.826 116 A HN 0.593 nan 8.150 nan 0.000 0.444 117 D N -0.309 120.047 120.400 -0.073 0.000 2.116 117 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 117 D C 2.185 178.462 176.300 -0.038 0.000 0.998 117 D CA 1.893 55.858 54.000 -0.058 0.000 0.836 117 D CB -0.346 40.422 40.800 -0.053 0.000 0.951 117 D HN 0.358 nan 8.370 nan 0.000 0.449 118 S N -0.829 114.854 115.700 -0.028 0.000 2.380 118 S HA -0.192 4.278 4.470 -0.000 0.000 0.217 118 S C 2.132 176.729 174.600 -0.005 0.000 1.036 118 S CA 1.627 59.819 58.200 -0.013 0.000 1.050 118 S CB -0.864 62.331 63.200 -0.008 0.000 1.016 118 S HN 0.331 nan 8.310 nan 0.000 0.419 119 I N 1.806 122.377 120.570 0.002 0.000 2.143 119 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 119 I C 2.254 178.383 176.117 0.021 0.000 1.068 119 I CA 2.507 63.820 61.300 0.022 0.000 1.326 119 I CB -1.265 36.756 38.000 0.034 0.000 1.028 119 I HN 0.402 nan 8.210 nan 0.000 0.412 120 T N -0.610 113.942 114.554 -0.003 0.000 2.674 120 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 120 T C 2.088 176.784 174.700 -0.007 0.000 1.039 120 T CA 1.846 63.940 62.100 -0.010 0.000 1.150 120 T CB -0.546 68.298 68.868 -0.041 0.000 0.864 120 T HN 0.435 nan 8.240 nan 0.000 0.427 121 S N 0.474 116.165 115.700 -0.014 0.000 2.399 121 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 121 S C 2.190 176.791 174.600 0.002 0.000 1.022 121 S CA 1.067 59.260 58.200 -0.011 0.000 0.983 121 S CB -0.328 62.863 63.200 -0.015 0.000 0.803 121 S HN 0.486 nan 8.310 nan 0.000 0.480 122 Q N 0.004 119.809 119.800 0.009 0.000 2.061 122 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 122 Q C 2.118 178.132 176.000 0.022 0.000 0.984 122 Q CA 1.504 57.316 55.803 0.017 0.000 0.846 122 Q CB -0.377 28.376 28.738 0.024 0.000 0.902 122 Q HN 0.409 nan 8.270 nan 0.000 0.421 123 L N 0.974 122.216 121.223 0.032 0.000 1.990 123 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 123 L C 2.287 179.165 176.870 0.013 0.000 1.072 123 L CA 1.902 56.762 54.840 0.033 0.000 0.755 123 L CB -0.717 41.364 42.059 0.037 0.000 0.889 123 L HN 0.269 nan 8.230 nan 0.000 0.432 124 E N -0.250 119.958 120.200 0.013 0.000 2.331 124 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 124 E C 1.714 178.319 176.600 0.007 0.000 1.008 124 E CA 0.753 57.161 56.400 0.013 0.000 0.843 124 E CB 0.104 29.814 29.700 0.017 0.000 0.761 124 E HN 0.427 nan 8.360 nan 0.000 0.507 125 R N 0.229 120.733 120.500 0.006 0.000 2.359 125 R HA 0.158 4.498 4.340 -0.000 0.000 0.231 125 R C -0.426 175.875 176.300 0.001 0.000 0.913 125 R CA -0.219 55.883 56.100 0.004 0.000 1.075 125 R CB 0.410 30.713 30.300 0.004 0.000 1.087 125 R HN -0.026 nan 8.270 nan 0.000 0.515 126 R N -0.131 120.367 120.500 -0.003 0.000 2.983 126 R HA -0.113 4.227 4.340 -0.000 0.000 0.272 126 R C 0.486 176.787 176.300 0.001 0.000 0.926 126 R CA 0.708 56.803 56.100 -0.009 0.000 0.667 126 R CB -2.801 27.490 30.300 -0.015 0.000 1.540 126 R HN 0.262 nan 8.270 nan 0.000 0.467 127 V N -0.915 119.008 119.914 0.014 0.000 3.505 127 V HA 0.414 4.534 4.120 -0.000 0.000 0.200 127 V C 1.435 177.538 176.094 0.016 0.000 1.192 127 V CA 0.927 63.236 62.300 0.014 0.000 1.397 127 V CB -0.201 31.636 31.823 0.022 0.000 1.403 127 V HN 0.516 nan 8.190 nan 0.000 0.489 128 M N -0.984 118.637 119.600 0.035 0.000 2.525 128 M HA 0.377 4.857 4.480 -0.000 0.000 0.467 128 M C 0.891 177.200 176.300 0.016 0.000 1.139 128 M CA -0.185 55.124 55.300 0.015 0.000 1.056 128 M CB -0.857 31.702 32.600 -0.069 0.000 2.277 128 M HN 0.938 nan 8.290 nan 0.000 0.788 129 F N 0.619 120.568 119.950 -0.002 0.000 2.606 129 F HA -0.488 4.039 4.527 0.000 0.000 0.630 129 F C 1.582 177.393 175.800 0.017 0.000 0.491 129 F CA 2.931 60.938 58.000 0.011 0.000 0.689 129 F CB -1.430 37.579 39.000 0.014 0.000 1.599 129 F HN 0.303 nan 8.300 nan 0.000 0.256 130 R N 1.127 120.839 120.500 -1.314 0.000 2.082 130 R HA 0.049 4.389 4.340 -0.000 0.000 0.228 130 R C 2.241 178.301 176.300 -0.401 0.000 1.140 130 R CA 2.523 57.990 56.100 -1.055 0.000 0.920 130 R CB -0.788 28.956 30.300 -0.926 0.000 0.828 130 R HN 0.648 nan 8.270 nan 0.000 0.430 131 R N -0.163 120.166 120.500 -0.284 0.000 2.341 131 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 131 R C 1.898 178.151 176.300 -0.078 0.000 1.082 131 R CA 0.821 56.832 56.100 -0.148 0.000 1.017 131 R CB -0.164 30.068 30.300 -0.114 0.000 0.860 131 R HN 0.293 nan 8.270 nan 0.000 0.473 132 A N 0.882 123.660 122.820 -0.070 0.000 1.855 132 A HA -0.092 4.228 4.320 -0.000 0.000 0.213 132 A C 2.075 179.687 177.584 0.047 0.000 1.195 132 A CA 0.847 52.888 52.037 0.007 0.000 0.610 132 A CB -0.261 18.769 19.000 0.050 0.000 0.837 132 A HN 0.136 nan 8.150 nan 0.000 0.444 133 M N -0.441 119.206 119.600 0.079 0.000 2.149 133 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 133 M C 2.260 178.643 176.300 0.138 0.000 1.064 133 M CA 1.639 57.023 55.300 0.140 0.000 1.102 133 M CB -0.384 32.344 32.600 0.214 0.000 1.369 133 M HN 0.305 nan 8.290 nan 0.000 0.408 134 K N 1.092 121.557 120.400 0.109 0.000 1.977 134 K HA -0.214 4.106 4.320 -0.000 0.000 0.218 134 K C 2.021 178.677 176.600 0.093 0.000 1.051 134 K CA 1.966 58.331 56.287 0.130 0.000 0.953 134 K CB -0.369 32.146 32.500 0.025 0.000 0.727 134 K HN 0.073 nan 8.250 nan 0.000 0.445 135 R N 0.333 120.862 120.500 0.048 0.000 2.096 135 R HA -0.095 4.245 4.340 -0.000 0.000 0.240 135 R C 2.206 178.531 176.300 0.042 0.000 1.139 135 R CA 1.941 58.062 56.100 0.035 0.000 0.952 135 R CB -1.000 29.311 30.300 0.018 0.000 0.854 135 R HN 0.428 nan 8.270 nan 0.000 0.436 136 A N -0.889 121.961 122.820 0.050 0.000 2.125 136 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 136 A C 2.127 179.743 177.584 0.053 0.000 1.156 136 A CA 1.537 53.603 52.037 0.048 0.000 0.671 136 A CB -0.198 18.835 19.000 0.054 0.000 0.794 136 A HN 0.185 nan 8.150 nan 0.000 0.459 137 V N -1.599 118.354 119.914 0.064 0.000 2.521 137 V HA -0.106 4.014 4.120 -0.000 0.000 0.239 137 V C 2.464 178.582 176.094 0.040 0.000 1.053 137 V CA 1.553 63.881 62.300 0.047 0.000 1.073 137 V CB -0.454 31.382 31.823 0.022 0.000 0.746 137 V HN 0.508 nan 8.190 nan 0.000 0.476 138 Q N 1.784 121.618 119.800 0.057 0.000 2.118 138 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 138 Q C 2.054 178.073 176.000 0.031 0.000 0.998 138 Q CA 2.548 58.379 55.803 0.047 0.000 0.872 138 Q CB -0.612 28.154 28.738 0.048 0.000 0.925 138 Q HN 0.863 nan 8.270 nan 0.000 0.414 139 N N -0.180 118.537 118.700 0.028 0.000 2.043 139 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 139 N C 1.630 177.150 175.510 0.017 0.000 1.037 139 N CA 2.063 55.125 53.050 0.019 0.000 0.851 139 N CB -1.150 37.348 38.487 0.018 0.000 1.027 139 N HN 0.270 nan 8.380 nan 0.000 0.422 140 A N 1.160 123.994 122.820 0.023 0.000 1.884 140 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 140 A C 2.279 179.872 177.584 0.015 0.000 1.197 140 A CA 2.651 54.701 52.037 0.022 0.000 0.637 140 A CB -0.547 18.476 19.000 0.037 0.000 0.827 140 A HN 0.271 nan 8.150 nan 0.000 0.450 141 M N -1.419 118.192 119.600 0.019 0.000 2.394 141 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 141 M C 1.907 178.213 176.300 0.010 0.000 1.073 141 M CA 1.137 56.446 55.300 0.015 0.000 1.111 141 M CB -1.315 31.297 32.600 0.020 0.000 1.401 141 M HN 0.439 nan 8.290 nan 0.000 0.448 142 R N 1.133 121.640 120.500 0.011 0.000 2.082 142 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 142 R C 1.473 177.774 176.300 0.002 0.000 1.136 142 R CA 1.359 57.464 56.100 0.008 0.000 0.935 142 R CB -0.385 29.921 30.300 0.009 0.000 0.842 142 R HN 0.361 nan 8.270 nan 0.000 0.430 143 L N -2.923 118.299 121.223 -0.001 0.000 2.664 143 L HA 0.532 4.872 4.340 -0.000 0.000 0.166 143 L C 1.595 178.456 176.870 -0.016 0.000 1.824 143 L CA 0.304 55.139 54.840 -0.007 0.000 3.021 143 L CB -1.530 40.525 42.059 -0.007 0.000 2.992 143 L HN 0.246 nan 8.230 nan 0.000 0.755 144 G N -1.023 107.763 108.800 -0.023 0.000 2.522 144 G HA2 0.306 4.266 3.960 -0.000 0.000 0.223 144 G HA3 0.306 4.266 3.960 -0.000 0.000 0.223 144 G C 0.019 174.887 174.900 -0.054 0.000 1.565 144 G CA 0.659 45.734 45.100 -0.042 0.000 1.053 144 G HN 1.418 nan 8.290 nan 0.000 0.547 145 A N -2.312 120.456 122.820 -0.087 0.000 1.524 145 A HA -0.100 4.220 4.320 -0.000 0.000 0.196 145 A C 1.037 178.538 177.584 -0.138 0.000 1.263 145 A CA 1.122 53.092 52.037 -0.111 0.000 0.624 145 A CB -1.132 17.850 19.000 -0.030 0.000 1.151 145 A HN 0.635 nan 8.150 nan 0.000 0.179 146 K N 0.541 120.747 120.400 -0.322 0.000 2.585 146 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 146 K C 1.163 177.780 176.600 0.029 0.000 1.037 146 K CA 1.460 57.591 56.287 -0.260 0.000 0.964 146 K CB -0.073 32.080 32.500 -0.578 0.000 0.787 146 K HN 1.835 nan 8.250 nan 0.000 0.488 147 G N -0.709 108.150 108.800 0.099 0.000 2.387 147 G HA2 0.451 4.411 3.960 -0.000 0.000 0.294 147 G HA3 0.451 4.411 3.960 -0.000 0.000 0.294 147 G C -1.917 173.117 174.900 0.223 0.000 1.509 147 G CA -0.712 44.536 45.100 0.247 0.000 0.806 147 G HN 0.053 nan 8.290 nan 0.000 0.546 148 I N -0.261 120.418 120.570 0.181 0.000 2.775 148 I HA 0.744 4.914 4.170 -0.000 0.000 0.295 148 I C -1.706 174.528 176.117 0.195 0.000 1.287 148 I CA -1.037 60.372 61.300 0.182 0.000 1.029 148 I CB 2.271 40.338 38.000 0.112 0.000 1.282 148 I HN 0.575 nan 8.210 nan 0.000 0.426 149 K N 7.355 127.943 120.400 0.313 0.000 2.705 149 K HA 0.501 4.821 4.320 -0.000 0.000 0.238 149 K C -2.139 174.802 176.600 0.568 0.000 0.996 149 K CA -0.474 56.078 56.287 0.443 0.000 1.007 149 K CB 1.519 34.293 32.500 0.455 0.000 1.206 149 K HN 0.437 nan 8.250 nan 0.000 0.488 150 V N 3.109 123.273 119.914 0.417 0.000 2.509 150 V HA 0.358 4.478 4.120 -0.000 0.000 0.284 150 V C -0.188 176.217 176.094 0.517 0.000 1.047 150 V CA -0.402 62.113 62.300 0.358 0.000 0.952 150 V CB 1.381 33.331 31.823 0.212 0.000 0.988 150 V HN 0.777 nan 8.190 nan 0.000 0.469 151 E N 3.528 123.993 120.200 0.442 0.000 2.263 151 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 151 E C -1.969 174.796 176.600 0.274 0.000 0.884 151 E CA -0.477 56.208 56.400 0.475 0.000 0.766 151 E CB 2.305 32.351 29.700 0.577 0.000 1.196 151 E HN 0.449 nan 8.360 nan 0.000 0.416 152 V N 3.404 123.466 119.914 0.246 0.000 2.547 152 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 152 V C 0.939 177.072 176.094 0.066 0.000 1.040 152 V CA -0.453 61.922 62.300 0.125 0.000 0.913 152 V CB 1.343 33.233 31.823 0.112 0.000 0.992 152 V HN 0.892 nan 8.190 nan 0.000 0.449 153 S N 4.154 119.869 115.700 0.026 0.000 2.534 153 S HA 0.370 4.840 4.470 -0.000 0.000 0.241 153 S C 0.667 175.238 174.600 -0.049 0.000 1.334 153 S CA 0.269 58.476 58.200 0.011 0.000 0.978 153 S CB -0.073 63.136 63.200 0.015 0.000 0.925 153 S HN 1.152 nan 8.310 nan 0.000 0.522 154 G N -2.215 106.563 108.800 -0.036 0.000 2.557 154 G HA2 0.516 4.476 3.960 -0.000 0.000 0.302 154 G HA3 0.516 4.476 3.960 -0.000 0.000 0.302 154 G C -0.253 174.607 174.900 -0.067 0.000 1.311 154 G CA -1.021 44.045 45.100 -0.056 0.000 1.030 154 G HN 0.707 nan 8.290 nan 0.000 0.509 155 R N -1.910 118.560 120.500 -0.050 0.000 3.776 155 R HA -0.139 4.201 4.340 -0.000 0.000 0.312 155 R C -0.009 176.248 176.300 -0.071 0.000 1.181 155 R CA 0.234 56.324 56.100 -0.017 0.000 0.836 155 R CB -2.084 28.235 30.300 0.032 0.000 1.324 155 R HN 0.435 nan 8.270 nan 0.000 0.501 156 L N 0.734 121.845 121.223 -0.186 0.000 2.490 156 L HA 0.119 4.459 4.340 -0.000 0.000 0.274 156 L C 1.633 178.435 176.870 -0.114 0.000 1.201 156 L CA 1.240 55.880 54.840 -0.333 0.000 0.869 156 L CB 0.539 42.054 42.059 -0.907 0.000 1.123 156 L HN 0.456 nan 8.230 nan 0.000 0.484 157 G N 2.351 111.140 108.800 -0.018 0.000 2.273 157 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.280 157 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.280 157 G C 0.897 175.789 174.900 -0.015 0.000 1.047 157 G CA 0.515 45.639 45.100 0.040 0.000 0.869 157 G HN 1.461 nan 8.290 nan 0.000 0.502 158 G N -1.554 107.196 108.800 -0.084 0.000 2.258 158 G HA2 0.111 4.071 3.960 -0.000 0.000 0.274 158 G HA3 0.111 4.071 3.960 -0.000 0.000 0.274 158 G C 0.992 175.989 174.900 0.161 0.000 1.021 158 G CA 1.200 46.286 45.100 -0.023 0.000 0.798 158 G HN 2.370 nan 8.290 nan 0.000 0.507 159 A N -0.978 121.891 122.820 0.082 0.000 2.429 159 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 159 A C 1.200 178.837 177.584 0.088 0.000 1.088 159 A CA 1.166 53.247 52.037 0.073 0.000 0.784 159 A CB 0.327 19.345 19.000 0.031 0.000 1.038 159 A HN 0.512 nan 8.150 nan 0.000 0.501 160 E N 0.094 120.331 120.200 0.063 0.000 2.045 160 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 160 E C -0.164 176.455 176.600 0.031 0.000 0.968 160 E CA 0.431 56.858 56.400 0.045 0.000 0.813 160 E CB -0.025 29.694 29.700 0.032 0.000 0.780 160 E HN 0.706 nan 8.360 nan 0.000 0.455 161 I N 2.019 122.604 120.570 0.026 0.000 2.371 161 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 161 I C 0.289 176.416 176.117 0.016 0.000 1.028 161 I CA -0.763 60.549 61.300 0.020 0.000 1.345 161 I CB 1.209 39.221 38.000 0.020 0.000 1.407 161 I HN 0.041 nan 8.210 nan 0.000 0.501 162 A N 8.136 130.964 122.820 0.014 0.000 2.583 162 A HA 0.247 4.567 4.320 -0.000 0.000 0.231 162 A C 0.496 178.083 177.584 0.006 0.000 1.065 162 A CA 0.374 52.415 52.037 0.007 0.000 0.760 162 A CB 0.222 19.229 19.000 0.010 0.000 1.001 162 A HN 0.934 nan 8.150 nan 0.000 0.509 163 R N -0.720 119.776 120.500 -0.007 0.000 3.080 163 R HA 0.826 5.166 4.340 -0.000 0.000 0.248 163 R C -1.365 174.941 176.300 0.011 0.000 1.324 163 R CA -0.207 55.895 56.100 0.003 0.000 1.036 163 R CB 0.976 31.267 30.300 -0.015 0.000 1.360 163 R HN 0.701 nan 8.270 nan 0.000 0.479 164 T N -1.212 113.368 114.554 0.043 0.000 3.901 164 T HA 0.166 4.516 4.350 -0.000 0.000 0.222 164 T C -1.002 173.805 174.700 0.178 0.000 0.853 164 T CA -0.705 61.446 62.100 0.086 0.000 1.576 164 T CB 0.501 69.426 68.868 0.095 0.000 0.787 164 T HN 0.514 nan 8.240 nan 0.000 0.612 165 E N 0.994 121.288 120.200 0.156 0.000 2.408 165 E HA 0.501 4.851 4.350 -0.000 0.000 0.259 165 E C 0.202 177.058 176.600 0.427 0.000 1.110 165 E CA 0.200 56.775 56.400 0.291 0.000 0.929 165 E CB 0.699 30.626 29.700 0.379 0.000 0.971 165 E HN 0.718 nan 8.360 nan 0.000 0.438 166 W N 2.753 124.197 121.300 0.239 0.000 4.729 166 W HA 0.144 4.804 4.660 -0.000 0.000 0.165 166 W C -1.139 175.566 176.519 0.310 0.000 3.407 166 W CA 0.386 57.879 57.345 0.247 0.000 1.489 166 W CB 0.078 29.656 29.460 0.197 0.000 1.856 166 W HN 0.516 nan 8.180 nan 0.000 0.641 167 Y N 3.708 123.210 120.300 -1.329 0.000 2.576 167 Y HA -0.053 4.497 4.550 -0.000 0.000 0.031 167 Y C -0.284 175.223 175.900 -0.655 0.000 1.769 167 Y CA 0.434 57.861 58.100 -1.121 0.000 1.368 167 Y CB -0.484 37.723 38.460 -0.420 0.000 2.017 167 Y HN 0.616 nan 8.280 nan 0.000 0.265 168 R N 4.704 124.671 120.500 -0.889 0.000 2.867 168 R HA 0.745 5.085 4.340 -0.000 0.000 0.268 168 R C -1.415 174.581 176.300 -0.508 0.000 1.014 168 R CA -0.328 55.574 56.100 -0.330 0.000 0.946 168 R CB 2.326 32.867 30.300 0.401 0.000 1.208 168 R HN 0.828 nan 8.270 nan 0.000 0.477 169 E N 1.100 121.146 120.200 -0.257 0.000 2.448 169 E HA 0.436 4.786 4.350 -0.000 0.000 0.288 169 E C -0.781 175.812 176.600 -0.011 0.000 0.936 169 E CA 0.071 56.376 56.400 -0.158 0.000 0.809 169 E CB 0.825 30.403 29.700 -0.204 0.000 1.408 169 E HN 0.967 nan 8.360 nan 0.000 0.393 170 G N 3.683 112.504 108.800 0.036 0.000 2.253 170 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.190 170 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.190 170 G C -1.049 173.918 174.900 0.111 0.000 1.274 170 G CA -0.826 44.326 45.100 0.087 0.000 1.275 170 G HN 0.445 nan 8.290 nan 0.000 0.518 171 R N -0.499 120.109 120.500 0.181 0.000 2.803 171 R HA 0.641 4.981 4.340 -0.000 0.000 0.276 171 R C -0.541 175.777 176.300 0.030 0.000 0.978 171 R CA -0.238 55.929 56.100 0.112 0.000 0.939 171 R CB 2.403 32.796 30.300 0.155 0.000 1.179 171 R HN 1.168 nan 8.270 nan 0.000 0.472 172 V N -0.939 118.894 119.914 -0.136 0.000 2.570 172 V HA 0.261 4.381 4.120 -0.000 0.000 0.271 172 V C -2.315 173.606 176.094 -0.289 0.000 1.005 172 V CA -1.291 60.892 62.300 -0.196 0.000 1.111 172 V CB 0.817 32.581 31.823 -0.099 0.000 1.259 172 V HN 0.722 nan 8.190 nan 0.000 0.571 173 P HA 0.211 nan 4.420 nan 0.000 0.231 173 P C 0.863 178.021 177.300 -0.236 0.000 1.756 173 P CA -0.035 62.868 63.100 -0.329 0.000 0.990 173 P CB 0.916 32.365 31.700 -0.417 0.000 1.973 174 L N 0.315 121.426 121.223 -0.186 0.000 2.083 174 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 174 L C 2.282 179.066 176.870 -0.143 0.000 1.083 174 L CA 1.710 56.452 54.840 -0.163 0.000 0.752 174 L CB -1.377 40.540 42.059 -0.237 0.000 0.899 174 L HN 0.273 nan 8.230 nan 0.000 0.433 175 H N -1.231 117.763 119.070 -0.126 0.000 2.566 175 H HA -0.052 4.504 4.556 -0.000 0.000 0.285 175 H C 0.610 175.894 175.328 -0.073 0.000 1.041 175 H CA 0.883 56.875 56.048 -0.094 0.000 1.207 175 H CB -0.211 29.495 29.762 -0.093 0.000 1.353 175 H HN 0.294 nan 8.280 nan 0.000 0.604 176 T N -1.822 112.737 114.554 0.008 0.000 2.758 176 T HA 0.142 4.492 4.350 -0.000 0.000 0.285 176 T C 1.227 175.922 174.700 -0.009 0.000 0.981 176 T CA -0.899 61.201 62.100 -0.001 0.000 0.965 176 T CB 0.960 69.816 68.868 -0.021 0.000 0.927 176 T HN -0.042 nan 8.240 nan 0.000 0.448 177 L N 2.332 123.555 121.223 0.000 0.000 2.017 177 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 177 L C 2.056 178.933 176.870 0.010 0.000 1.073 177 L CA 1.592 56.432 54.840 -0.000 0.000 0.745 177 L CB -1.188 40.871 42.059 -0.001 0.000 0.894 177 L HN 0.789 nan 8.230 nan 0.000 0.432 178 R N 0.345 120.855 120.500 0.016 0.000 2.878 178 R HA 0.269 4.609 4.340 -0.000 0.000 0.239 178 R C 0.246 176.582 176.300 0.059 0.000 1.515 178 R CA 0.676 56.795 56.100 0.032 0.000 1.210 178 R CB 0.078 30.395 30.300 0.028 0.000 1.209 178 R HN 0.274 nan 8.270 nan 0.000 0.610 179 A N 2.985 125.857 122.820 0.087 0.000 2.599 179 A HA 0.047 4.367 4.320 -0.000 0.000 0.162 179 A C -0.148 177.599 177.584 0.271 0.000 1.654 179 A CA 0.289 52.427 52.037 0.168 0.000 1.214 179 A CB 0.167 19.183 19.000 0.027 0.000 1.505 179 A HN 0.756 nan 8.150 nan 0.000 0.481 180 D N -0.412 120.085 120.400 0.161 0.000 4.028 180 D HA -0.157 4.483 4.640 -0.000 0.000 0.233 180 D C -0.812 175.623 176.300 0.226 0.000 1.080 180 D CA 0.648 54.738 54.000 0.150 0.000 1.181 180 D CB -1.170 39.699 40.800 0.115 0.000 0.815 180 D HN 0.334 nan 8.370 nan 0.000 0.401 181 I N 3.030 123.714 120.570 0.191 0.000 2.441 181 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 181 I C -0.027 176.211 176.117 0.202 0.000 0.994 181 I CA -0.560 60.884 61.300 0.240 0.000 1.144 181 I CB 1.812 39.952 38.000 0.235 0.000 1.314 181 I HN 0.245 nan 8.210 nan 0.000 0.445 182 D N 5.873 126.395 120.400 0.202 0.000 2.485 182 D HA 0.156 4.796 4.640 -0.000 0.000 0.221 182 D C -1.431 174.952 176.300 0.138 0.000 1.112 182 D CA 0.043 54.124 54.000 0.136 0.000 0.911 182 D CB 0.107 40.960 40.800 0.088 0.000 1.019 182 D HN 0.276 nan 8.370 nan 0.000 0.516 183 Y N 3.227 123.521 120.300 -0.011 0.000 2.509 183 Y HA 0.613 5.163 4.550 -0.000 0.000 0.341 183 Y C -0.576 175.252 175.900 -0.119 0.000 1.038 183 Y CA -0.660 57.358 58.100 -0.138 0.000 1.089 183 Y CB 1.463 39.867 38.460 -0.093 0.000 1.241 183 Y HN 0.363 nan 8.280 nan 0.000 0.468 184 N N 0.025 117.997 118.700 -1.213 0.000 3.465 184 N HA 0.453 5.193 4.740 -0.000 0.000 0.244 184 N C -1.837 173.100 175.510 -0.955 0.000 1.454 184 N CA 0.047 52.584 53.050 -0.854 0.000 0.865 184 N CB 1.362 39.621 38.487 -0.380 0.000 1.439 184 N HN 0.808 nan 8.380 nan 0.000 0.480 185 T N -1.882 112.351 114.554 -0.534 0.000 2.838 185 T HA 0.865 5.215 4.350 -0.000 0.000 0.292 185 T C -1.366 173.195 174.700 -0.232 0.000 1.113 185 T CA -0.532 61.337 62.100 -0.384 0.000 1.008 185 T CB 1.223 69.920 68.868 -0.285 0.000 1.259 185 T HN 1.036 nan 8.240 nan 0.000 0.520 186 S N -0.671 114.926 115.700 -0.171 0.000 2.288 186 S HA 0.310 4.780 4.470 -0.000 0.000 0.258 186 S C -1.117 173.424 174.600 -0.098 0.000 0.919 186 S CA -0.958 57.165 58.200 -0.128 0.000 1.010 186 S CB 0.018 63.145 63.200 -0.120 0.000 1.231 186 S HN 0.853 nan 8.310 nan 0.000 0.403 187 E N 1.786 121.928 120.200 -0.096 0.000 2.373 187 E HA 0.517 4.867 4.350 -0.000 0.000 0.267 187 E C 0.015 176.562 176.600 -0.088 0.000 1.032 187 E CA -0.260 56.101 56.400 -0.065 0.000 0.889 187 E CB 1.001 30.676 29.700 -0.042 0.000 0.984 187 E HN 0.831 nan 8.360 nan 0.000 0.425 188 A N 3.977 126.795 122.820 -0.003 0.000 2.399 188 A HA 0.217 4.537 4.320 -0.000 0.000 0.327 188 A C -1.011 176.653 177.584 0.135 0.000 1.367 188 A CA -0.496 51.551 52.037 0.017 0.000 0.842 188 A CB 0.026 19.037 19.000 0.019 0.000 1.142 188 A HN 0.704 nan 8.150 nan 0.000 0.495 189 H N 2.423 121.497 119.070 0.007 0.000 3.157 189 H HA 0.195 4.751 4.556 -0.000 0.000 0.260 189 H C 0.232 175.573 175.328 0.021 0.000 1.232 189 H CA -0.011 56.046 56.048 0.016 0.000 1.488 189 H CB 0.435 30.207 29.762 0.016 0.000 1.548 189 H HN 0.615 nan 8.280 nan 0.000 0.487 190 T N 1.409 116.043 114.554 0.134 0.000 2.923 190 T HA 0.028 4.378 4.350 -0.000 0.000 0.281 190 T C 1.609 176.376 174.700 0.112 0.000 0.995 190 T CA -0.803 61.349 62.100 0.086 0.000 0.985 190 T CB 1.436 70.326 68.868 0.035 0.000 1.114 190 T HN 0.477 nan 8.240 nan 0.000 0.548 191 T N 0.338 114.969 114.554 0.128 0.000 2.897 191 T HA -0.074 4.276 4.350 -0.000 0.000 0.271 191 T C 0.925 175.863 174.700 0.396 0.000 1.084 191 T CA 1.463 63.698 62.100 0.225 0.000 1.123 191 T CB -0.405 68.615 68.868 0.253 0.000 0.865 191 T HN 0.590 nan 8.240 nan 0.000 0.496 192 Y N 0.494 120.797 120.300 0.004 0.000 2.458 192 Y HA 0.438 4.988 4.550 -0.000 0.000 0.256 192 Y C 1.497 177.390 175.900 -0.011 0.000 1.159 192 Y CA -0.651 57.447 58.100 -0.003 0.000 1.261 192 Y CB 0.817 39.277 38.460 0.000 0.000 1.119 192 Y HN 0.345 nan 8.280 nan 0.000 0.524 193 G N 0.051 108.935 108.800 0.141 0.000 2.355 193 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.619 193 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.619 193 G C -1.155 173.784 174.900 0.066 0.000 1.337 193 G CA -1.095 44.039 45.100 0.057 0.000 0.993 193 G HN -0.108 nan 8.290 nan 0.000 0.599 194 V N 0.100 120.045 119.914 0.052 0.000 3.237 194 V HA 0.535 4.655 4.120 -0.000 0.000 0.305 194 V C 0.990 177.132 176.094 0.080 0.000 1.096 194 V CA 0.104 62.482 62.300 0.130 0.000 1.130 194 V CB 1.128 33.045 31.823 0.157 0.000 1.048 194 V HN 0.678 nan 8.190 nan 0.000 0.484 195 I N 1.707 122.320 120.570 0.073 0.000 2.540 195 I HA 0.338 4.508 4.170 -0.000 0.000 0.280 195 I C 0.713 176.842 176.117 0.020 0.000 1.083 195 I CA -0.343 60.974 61.300 0.028 0.000 1.080 195 I CB 1.401 39.404 38.000 0.005 0.000 1.205 195 I HN 0.803 nan 8.210 nan 0.000 0.459 196 G N 5.012 113.824 108.800 0.020 0.000 2.474 196 G HA2 0.351 4.311 3.960 -0.000 0.000 0.233 196 G HA3 0.351 4.311 3.960 -0.000 0.000 0.233 196 G C -0.402 174.500 174.900 0.003 0.000 1.278 196 G CA 0.123 45.230 45.100 0.011 0.000 0.861 196 G HN 0.343 nan 8.290 nan 0.000 0.567 197 V N 2.385 122.280 119.914 -0.031 0.000 2.760 197 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 197 V C -0.223 175.786 176.094 -0.141 0.000 1.077 197 V CA -0.849 61.423 62.300 -0.046 0.000 0.910 197 V CB 2.102 33.894 31.823 -0.053 0.000 1.008 197 V HN 0.881 nan 8.190 nan 0.000 0.424 198 K N 2.826 123.130 120.400 -0.160 0.000 2.502 198 K HA 0.891 5.211 4.320 -0.000 0.000 0.257 198 K C -1.576 174.738 176.600 -0.477 0.000 0.938 198 K CA -0.935 55.078 56.287 -0.457 0.000 0.819 198 K CB 3.005 35.208 32.500 -0.494 0.000 1.333 198 K HN 0.582 nan 8.250 nan 0.000 0.434 199 V N -1.771 117.701 119.914 -0.738 0.000 2.655 199 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 199 V C -1.409 174.477 176.094 -0.346 0.000 1.082 199 V CA -0.816 61.275 62.300 -0.349 0.000 0.899 199 V CB 1.293 33.012 31.823 -0.174 0.000 1.014 199 V HN 0.842 nan 8.190 nan 0.000 0.429 200 W N 5.026 126.436 121.300 0.184 0.000 2.227 200 W HA 0.549 5.209 4.660 -0.000 0.000 0.308 200 W C -0.328 176.293 176.519 0.169 0.000 0.882 200 W CA -0.838 56.630 57.345 0.205 0.000 1.707 200 W CB 1.269 30.818 29.460 0.149 0.000 1.782 200 W HN 0.565 nan 8.180 nan 0.000 0.385 201 I N 2.464 123.198 120.570 0.272 0.000 2.452 201 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 201 I C -0.075 176.218 176.117 0.293 0.000 1.079 201 I CA -0.050 61.386 61.300 0.227 0.000 1.387 201 I CB 0.219 38.293 38.000 0.122 0.000 1.404 201 I HN 0.005 nan 8.210 nan 0.000 0.522 202 F N 7.865 127.883 119.950 0.113 0.000 2.385 202 F HA 0.379 4.906 4.527 -0.000 0.000 0.360 202 F C 0.528 176.364 175.800 0.061 0.000 1.122 202 F CA -0.843 57.210 58.000 0.089 0.000 1.090 202 F CB 0.994 40.044 39.000 0.084 0.000 1.150 202 F HN 0.290 nan 8.300 nan 0.000 0.472 203 K N 3.562 123.799 120.400 -0.272 0.000 2.063 203 K HA 0.520 4.840 4.320 -0.000 0.000 0.204 203 K C 0.519 176.674 176.600 -0.742 0.000 1.039 203 K CA 0.874 56.927 56.287 -0.389 0.000 0.957 203 K CB -0.268 32.151 32.500 -0.136 0.000 0.764 203 K HN 0.766 nan 8.250 nan 0.000 0.447 204 G N -0.617 107.825 108.800 -0.597 0.000 2.616 204 G HA2 0.143 4.103 3.960 -0.000 0.000 0.294 204 G HA3 0.143 4.103 3.960 -0.000 0.000 0.294 204 G C -0.606 174.408 174.900 0.190 0.000 1.489 204 G CA -0.627 44.252 45.100 -0.369 0.000 0.836 204 G HN 0.014 nan 8.290 nan 0.000 0.527 205 E N -0.120 120.281 120.200 0.335 0.000 2.118 205 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 205 E C 1.667 178.349 176.600 0.136 0.000 0.992 205 E CA 0.416 56.980 56.400 0.272 0.000 0.804 205 E CB 0.219 30.039 29.700 0.200 0.000 0.741 205 E HN 0.431 nan 8.360 nan 0.000 0.458 206 I N 0.000 120.621 120.570 0.085 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.327 61.300 0.045 0.000 1.566 206 I CB 0.000 38.013 38.000 0.021 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494