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 1g4b_1_K DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDKHIIGQD NAKRSVAIAL RNRWRRMQLN EELRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDAAVKMV RVQAIEKNRY RAEELAEERI LDVLIPPAKN NWGQTEQQQE DATA SEQUENCE PSAARQAFRK KLREGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXLKIKDA MKLLIEEEAA KLVNPEELKQ DAIDAVEQHG DATA SEQUENCE IVFIDEIDKI CKRGESSGPD VSREGVQRDL LPLVEGCTVS TKHGMVKTDH DATA SEQUENCE ILFIASGAFQ IAKPSDLIPE LQGRLPIRVE LQALTTSDFE RILTEPNASI DATA SEQUENCE TVQYKALMAT EGVNIEFTDS GIKRIAEAAW QVNESTENIG ARRLHTVLER DATA SEQUENCE LMEEISYDAS DLSGQNITID ADYVSKHLDA LVADEDLSRF IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.562 174.600 -0.064 0.000 1.055 2 S CA 0.000 58.259 58.200 0.098 0.000 1.107 2 S CB 0.000 63.241 63.200 0.069 0.000 0.593 3 E N 1.841 121.902 120.200 -0.231 0.000 2.342 3 E HA 0.402 4.752 4.350 -0.000 0.000 0.257 3 E C 0.727 177.120 176.600 -0.345 0.000 1.150 3 E CA -0.314 55.926 56.400 -0.266 0.000 0.926 3 E CB 0.573 30.129 29.700 -0.240 0.000 1.074 3 E HN 0.722 nan 8.360 nan 0.000 0.449 4 M N -0.206 119.261 119.600 -0.222 0.000 2.247 4 M HA 0.263 4.742 4.480 -0.000 0.000 0.326 4 M C 0.721 176.887 176.300 -0.223 0.000 1.134 4 M CA -0.672 54.513 55.300 -0.191 0.000 1.136 4 M CB 0.024 32.558 32.600 -0.110 0.000 1.454 4 M HN 0.325 nan 8.290 nan 0.000 0.467 5 T N -1.874 112.567 114.554 -0.188 0.000 2.849 5 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 5 T C -2.166 172.480 174.700 -0.090 0.000 1.004 5 T CA -1.495 60.508 62.100 -0.162 0.000 1.021 5 T CB 0.764 69.553 68.868 -0.132 0.000 1.013 5 T HN 0.420 nan 8.240 nan 0.000 0.527 6 P HA -0.133 nan 4.420 nan 0.000 0.215 6 P C 1.754 179.041 177.300 -0.021 0.000 1.163 6 P CA 1.344 64.430 63.100 -0.024 0.000 0.894 6 P CB 0.036 31.733 31.700 -0.005 0.000 0.791 7 R N -0.251 120.235 120.500 -0.024 0.000 2.105 7 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 7 R C 2.245 178.531 176.300 -0.022 0.000 1.135 7 R CA 1.502 57.591 56.100 -0.018 0.000 0.967 7 R CB -0.652 29.636 30.300 -0.019 0.000 0.861 7 R HN 0.415 nan 8.270 nan 0.000 0.442 8 E N 0.418 120.596 120.200 -0.037 0.000 2.072 8 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 8 E C 2.067 178.650 176.600 -0.028 0.000 0.985 8 E CA 0.996 57.373 56.400 -0.038 0.000 0.801 8 E CB -0.091 29.574 29.700 -0.059 0.000 0.750 8 E HN 0.362 nan 8.360 nan 0.000 0.452 9 I N 0.918 121.470 120.570 -0.029 0.000 2.202 9 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 9 I C 2.409 178.527 176.117 0.000 0.000 1.091 9 I CA 0.767 62.058 61.300 -0.015 0.000 1.368 9 I CB -0.286 37.707 38.000 -0.012 0.000 1.058 9 I HN -0.029 nan 8.210 nan 0.000 0.410 10 V N 0.149 120.064 119.914 0.002 0.000 2.332 10 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 10 V C 2.579 178.680 176.094 0.011 0.000 1.055 10 V CA 2.117 64.423 62.300 0.010 0.000 1.038 10 V CB -0.697 31.132 31.823 0.009 0.000 0.651 10 V HN 0.366 nan 8.190 nan 0.000 0.450 11 S N -0.786 114.915 115.700 0.002 0.000 2.353 11 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 11 S C 2.075 176.682 174.600 0.012 0.000 1.035 11 S CA 1.494 59.694 58.200 0.001 0.000 1.025 11 S CB -0.351 62.844 63.200 -0.008 0.000 0.902 11 S HN 0.576 nan 8.310 nan 0.000 0.440 12 E N 0.679 120.890 120.200 0.018 0.000 2.118 12 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 12 E C 2.014 178.673 176.600 0.098 0.000 0.992 12 E CA 0.723 57.151 56.400 0.047 0.000 0.804 12 E CB -0.391 29.329 29.700 0.034 0.000 0.741 12 E HN 0.282 nan 8.360 nan 0.000 0.458 13 L N 1.410 122.672 121.223 0.066 0.000 2.093 13 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 13 L C 1.727 178.645 176.870 0.080 0.000 1.085 13 L CA 1.566 56.453 54.840 0.078 0.000 0.755 13 L CB -0.717 41.367 42.059 0.041 0.000 0.904 13 L HN -0.005 nan 8.230 nan 0.000 0.435 14 D N -0.317 120.107 120.400 0.040 0.000 2.221 14 D HA -0.178 4.462 4.640 -0.000 0.000 0.204 14 D C 1.962 178.250 176.300 -0.020 0.000 0.982 14 D CA 0.864 54.873 54.000 0.014 0.000 0.857 14 D CB -0.059 40.741 40.800 0.001 0.000 0.934 14 D HN 0.295 nan 8.370 nan 0.000 0.475 15 K N -0.454 119.923 120.400 -0.039 0.000 2.574 15 K HA -0.069 4.251 4.320 -0.000 0.000 0.193 15 K C 0.973 177.272 176.600 -0.502 0.000 1.035 15 K CA 0.738 56.893 56.287 -0.220 0.000 0.982 15 K CB 0.188 32.553 32.500 -0.226 0.000 0.795 15 K HN 0.404 nan 8.250 nan 0.000 0.491 16 H N -1.797 117.263 119.070 -0.016 0.000 3.734 16 H HA 0.198 4.754 4.556 -0.000 0.000 0.253 16 H C -0.352 174.969 175.328 -0.013 0.000 1.072 16 H CA -0.079 55.958 56.048 -0.018 0.000 1.147 16 H CB 1.015 30.759 29.762 -0.030 0.000 1.495 16 H HN -0.062 nan 8.280 nan 0.000 0.588 17 I N 1.957 122.584 120.570 0.094 0.000 2.436 17 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 17 I C -0.493 175.650 176.117 0.043 0.000 1.010 17 I CA -0.609 60.729 61.300 0.063 0.000 1.098 17 I CB 2.024 40.059 38.000 0.059 0.000 1.266 17 I HN -0.111 nan 8.210 nan 0.000 0.434 18 I N 5.542 126.138 120.570 0.043 0.000 2.395 18 I HA 0.610 4.780 4.170 -0.000 0.000 0.289 18 I C 1.028 177.175 176.117 0.049 0.000 1.023 18 I CA 0.564 61.888 61.300 0.040 0.000 1.350 18 I CB 0.312 38.339 38.000 0.044 0.000 1.409 18 I HN 0.826 nan 8.210 nan 0.000 0.507 19 G N 5.298 114.121 108.800 0.039 0.000 2.569 19 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.259 19 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.259 19 G C 0.035 174.962 174.900 0.045 0.000 1.263 19 G CA 0.098 45.223 45.100 0.040 0.000 0.928 19 G HN 0.684 nan 8.290 nan 0.000 0.572 20 Q N -1.126 118.703 119.800 0.049 0.000 2.468 20 Q HA -0.177 4.163 4.340 -0.000 0.000 0.289 20 Q C 0.875 176.902 176.000 0.046 0.000 1.299 20 Q CA 1.973 57.808 55.803 0.053 0.000 0.838 20 Q CB -1.571 27.205 28.738 0.063 0.000 1.195 20 Q HN 0.920 nan 8.270 nan 0.000 0.456 21 D N -0.738 119.684 120.400 0.037 0.000 2.097 21 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 21 D C 1.306 177.625 176.300 0.033 0.000 0.989 21 D CA 1.941 55.960 54.000 0.031 0.000 0.827 21 D CB 0.016 40.830 40.800 0.024 0.000 0.966 21 D HN 0.651 nan 8.370 nan 0.000 0.456 22 N N -0.331 118.389 118.700 0.033 0.000 2.069 22 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 22 N C 1.866 177.400 175.510 0.041 0.000 1.031 22 N CA 0.999 54.069 53.050 0.033 0.000 0.852 22 N CB -0.209 38.296 38.487 0.031 0.000 1.018 22 N HN 0.203 nan 8.380 nan 0.000 0.423 23 A N 1.549 124.399 122.820 0.050 0.000 1.978 23 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 23 A C 2.037 179.657 177.584 0.061 0.000 1.170 23 A CA 1.371 53.446 52.037 0.063 0.000 0.636 23 A CB -0.281 18.765 19.000 0.077 0.000 0.810 23 A HN 0.236 nan 8.150 nan 0.000 0.448 24 K N -0.648 119.782 120.400 0.050 0.000 1.984 24 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 24 K C 2.311 178.936 176.600 0.040 0.000 1.046 24 K CA 1.455 57.768 56.287 0.044 0.000 0.934 24 K CB -0.250 32.271 32.500 0.036 0.000 0.717 24 K HN 0.390 nan 8.250 nan 0.000 0.438 25 R N 0.682 121.203 120.500 0.035 0.000 2.113 25 R HA -0.146 4.194 4.340 -0.000 0.000 0.244 25 R C 2.564 178.887 176.300 0.038 0.000 1.142 25 R CA 1.797 57.915 56.100 0.031 0.000 0.953 25 R CB -0.439 29.877 30.300 0.027 0.000 0.860 25 R HN 0.104 nan 8.270 nan 0.000 0.438 26 S N 0.275 116.001 115.700 0.044 0.000 2.353 26 S HA -0.120 4.349 4.470 -0.000 0.000 0.222 26 S C 2.011 176.648 174.600 0.061 0.000 1.035 26 S CA 1.284 59.514 58.200 0.050 0.000 1.025 26 S CB -0.234 62.997 63.200 0.052 0.000 0.902 26 S HN 0.113 nan 8.310 nan 0.000 0.440 27 V N 1.487 121.441 119.914 0.068 0.000 2.759 27 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 27 V C 2.320 178.454 176.094 0.065 0.000 1.080 27 V CA 1.337 63.684 62.300 0.078 0.000 1.101 27 V CB -0.758 31.116 31.823 0.086 0.000 0.698 27 V HN 0.508 nan 8.190 nan 0.000 0.477 28 A N -0.130 122.721 122.820 0.051 0.000 1.897 28 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 28 A C 2.077 179.689 177.584 0.047 0.000 1.181 28 A CA 1.582 53.643 52.037 0.040 0.000 0.620 28 A CB -0.396 18.620 19.000 0.027 0.000 0.821 28 A HN 0.503 nan 8.150 nan 0.000 0.443 29 I N -0.173 120.428 120.570 0.052 0.000 2.315 29 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 29 I C 2.946 179.110 176.117 0.078 0.000 1.117 29 I CA 0.888 62.225 61.300 0.061 0.000 1.404 29 I CB -0.424 37.609 38.000 0.055 0.000 1.071 29 I HN 0.369 nan 8.210 nan 0.000 0.419 30 A N 1.222 124.090 122.820 0.080 0.000 1.865 30 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 30 A C 2.388 180.036 177.584 0.107 0.000 1.191 30 A CA 1.451 53.545 52.037 0.094 0.000 0.623 30 A CB -0.919 18.139 19.000 0.097 0.000 0.826 30 A HN 0.377 nan 8.150 nan 0.000 0.444 31 L N -1.195 120.086 121.223 0.097 0.000 1.970 31 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 31 L C 2.827 179.773 176.870 0.126 0.000 1.071 31 L CA 2.225 57.127 54.840 0.102 0.000 0.751 31 L CB -0.366 41.733 42.059 0.067 0.000 0.889 31 L HN 0.442 nan 8.230 nan 0.000 0.432 32 R N 0.632 121.195 120.500 0.105 0.000 2.103 32 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 32 R C 1.801 178.248 176.300 0.246 0.000 1.142 32 R CA 2.282 58.464 56.100 0.137 0.000 0.960 32 R CB -0.779 29.568 30.300 0.078 0.000 0.858 32 R HN 0.480 nan 8.270 nan 0.000 0.439 33 N N -0.577 118.233 118.700 0.183 0.000 2.223 33 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 33 N C 1.601 177.217 175.510 0.177 0.000 1.016 33 N CA 0.997 54.151 53.050 0.174 0.000 0.863 33 N CB -0.033 38.529 38.487 0.125 0.000 0.983 33 N HN 0.206 nan 8.380 nan 0.000 0.429 34 R N -0.470 120.142 120.500 0.188 0.000 2.120 34 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 34 R C 1.822 178.239 176.300 0.196 0.000 1.123 34 R CA 1.155 57.361 56.100 0.177 0.000 0.975 34 R CB -0.299 30.117 30.300 0.194 0.000 0.866 34 R HN 0.453 nan 8.270 nan 0.000 0.446 35 W N 1.954 123.287 121.300 0.054 0.000 2.380 35 W HA -0.134 4.526 4.660 -0.000 0.000 0.317 35 W C 2.040 178.580 176.519 0.035 0.000 1.196 35 W CA 1.189 58.559 57.345 0.041 0.000 1.307 35 W CB -0.235 29.244 29.460 0.031 0.000 1.157 35 W HN -0.163 nan 8.180 nan 0.000 0.483 36 R N 0.047 120.663 120.500 0.193 0.000 2.133 36 R HA -0.240 4.100 4.340 -0.000 0.000 0.247 36 R C 2.483 178.688 176.300 -0.158 0.000 1.151 36 R CA 1.824 57.891 56.100 -0.055 0.000 0.971 36 R CB -0.626 29.772 30.300 0.162 0.000 0.866 36 R HN 0.198 nan 8.270 nan 0.000 0.447 37 R N 0.404 120.867 120.500 -0.062 0.000 2.062 37 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 37 R C 2.080 178.303 176.300 -0.128 0.000 1.136 37 R CA 1.481 57.545 56.100 -0.059 0.000 0.948 37 R CB -0.222 30.079 30.300 0.001 0.000 0.845 37 R HN 0.108 nan 8.270 nan 0.000 0.430 38 M N 1.100 120.602 119.600 -0.163 0.000 2.346 38 M HA -0.145 4.334 4.480 -0.000 0.000 0.263 38 M C 1.444 177.599 176.300 -0.242 0.000 1.064 38 M CA 1.458 56.650 55.300 -0.180 0.000 1.083 38 M CB -0.060 32.446 32.600 -0.156 0.000 1.399 38 M HN -0.015 nan 8.290 nan 0.000 0.435 39 Q N -0.058 119.521 119.800 -0.368 0.000 2.329 39 Q HA 0.217 4.556 4.340 -0.000 0.000 0.208 39 Q C -0.004 175.867 176.000 -0.215 0.000 0.934 39 Q CA 0.370 55.945 55.803 -0.380 0.000 0.951 39 Q CB -0.216 28.134 28.738 -0.647 0.000 1.017 39 Q HN 0.447 nan 8.270 nan 0.000 0.490 40 L N 0.706 121.840 121.223 -0.148 0.000 2.267 40 L HA 0.349 4.689 4.340 -0.000 0.000 0.264 40 L C 0.525 177.359 176.870 -0.059 0.000 1.021 40 L CA -1.265 53.523 54.840 -0.087 0.000 0.861 40 L CB 0.672 42.695 42.059 -0.060 0.000 1.443 40 L HN 0.050 nan 8.230 nan 0.000 0.475 41 N N -0.062 118.616 118.700 -0.036 0.000 2.503 41 N HA -0.022 4.718 4.740 -0.000 0.000 0.267 41 N C 0.358 175.863 175.510 -0.009 0.000 1.214 41 N CA -0.315 52.721 53.050 -0.022 0.000 0.959 41 N CB 1.486 39.963 38.487 -0.016 0.000 1.142 41 N HN 0.744 nan 8.380 nan 0.000 0.455 42 E N 0.749 120.945 120.200 -0.006 0.000 2.086 42 E HA -0.373 3.977 4.350 -0.000 0.000 0.205 42 E C 1.412 178.029 176.600 0.030 0.000 1.027 42 E CA 2.096 58.502 56.400 0.011 0.000 0.830 42 E CB -0.038 29.661 29.700 -0.003 0.000 0.751 42 E HN 0.802 nan 8.360 nan 0.000 0.456 43 E N 0.112 120.317 120.200 0.008 0.000 2.019 43 E HA -0.258 4.092 4.350 -0.000 0.000 0.208 43 E C 2.277 178.909 176.600 0.054 0.000 1.030 43 E CA 1.953 58.361 56.400 0.012 0.000 0.856 43 E CB -0.330 29.370 29.700 -0.001 0.000 0.781 43 E HN 0.375 nan 8.360 nan 0.000 0.471 44 L N 0.292 121.537 121.223 0.038 0.000 2.081 44 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 44 L C 2.858 179.768 176.870 0.068 0.000 1.080 44 L CA 1.311 56.178 54.840 0.045 0.000 0.754 44 L CB -0.496 41.574 42.059 0.019 0.000 0.893 44 L HN 0.204 nan 8.230 nan 0.000 0.433 45 R N -1.106 119.429 120.500 0.057 0.000 2.170 45 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 45 R C 2.075 178.437 176.300 0.103 0.000 1.145 45 R CA 1.403 57.531 56.100 0.048 0.000 0.984 45 R CB -0.379 29.928 30.300 0.011 0.000 0.869 45 R HN 0.453 nan 8.270 nan 0.000 0.455 46 H N 0.295 119.392 119.070 0.046 0.000 2.329 46 H HA 0.008 4.564 4.556 -0.000 0.000 0.306 46 H C 1.978 177.356 175.328 0.083 0.000 1.062 46 H CA 1.160 57.256 56.048 0.079 0.000 1.364 46 H CB 0.267 30.054 29.762 0.043 0.000 1.409 46 H HN 0.037 nan 8.280 nan 0.000 0.519 47 E N 0.406 120.712 120.200 0.177 0.000 2.153 47 E HA -0.068 4.281 4.350 -0.000 0.000 0.194 47 E C 0.331 176.968 176.600 0.062 0.000 0.988 47 E CA 0.406 56.864 56.400 0.096 0.000 0.811 47 E CB -0.335 29.409 29.700 0.072 0.000 0.746 47 E HN 0.156 nan 8.360 nan 0.000 0.466 48 V N 3.724 123.683 119.914 0.075 0.000 2.421 48 V HA 0.025 4.145 4.120 -0.000 0.000 0.271 48 V C 0.600 176.741 176.094 0.077 0.000 1.031 48 V CA 0.121 62.460 62.300 0.066 0.000 1.032 48 V CB 0.177 32.039 31.823 0.066 0.000 1.009 48 V HN 0.176 nan 8.190 nan 0.000 0.477 49 T N 4.372 118.940 114.554 0.024 0.000 2.944 49 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 49 T C -2.644 172.068 174.700 0.020 0.000 1.010 49 T CA -2.325 59.755 62.100 -0.033 0.000 1.025 49 T CB 1.547 70.364 68.868 -0.086 0.000 1.079 49 T HN 0.378 nan 8.240 nan 0.000 0.516 50 P HA 0.251 nan 4.420 nan 0.000 0.266 50 P C -0.631 176.707 177.300 0.063 0.000 1.195 50 P CA -0.401 62.744 63.100 0.076 0.000 0.768 50 P CB 0.255 32.018 31.700 0.104 0.000 0.838 51 K N 3.078 123.523 120.400 0.073 0.000 2.222 51 K HA 0.194 4.513 4.320 -0.000 0.000 0.243 51 K C -0.038 176.606 176.600 0.074 0.000 1.160 51 K CA -0.160 56.163 56.287 0.060 0.000 1.090 51 K CB -1.003 31.533 32.500 0.060 0.000 1.694 51 K HN 0.324 nan 8.250 nan 0.000 0.361 52 N N 1.845 120.592 118.700 0.077 0.000 2.395 52 N HA 0.043 4.783 4.740 -0.000 0.000 0.246 52 N C 0.110 175.664 175.510 0.072 0.000 1.246 52 N CA 0.406 53.518 53.050 0.103 0.000 0.879 52 N CB 0.824 39.377 38.487 0.110 0.000 1.098 52 N HN 0.309 nan 8.380 nan 0.000 0.444 53 I N 1.069 121.690 120.570 0.086 0.000 2.603 53 I HA 0.308 4.478 4.170 -0.000 0.000 0.300 53 I C -0.514 175.630 176.117 0.045 0.000 1.017 53 I CA -0.993 60.344 61.300 0.062 0.000 1.098 53 I CB 1.917 39.965 38.000 0.081 0.000 1.279 53 I HN 0.194 nan 8.210 nan 0.000 0.437 54 L N 6.263 127.499 121.223 0.022 0.000 2.342 54 L HA 0.533 4.873 4.340 -0.000 0.000 0.276 54 L C -0.937 175.946 176.870 0.021 0.000 0.997 54 L CA -0.172 54.674 54.840 0.010 0.000 0.838 54 L CB 1.254 43.294 42.059 -0.031 0.000 1.224 54 L HN 0.517 nan 8.230 nan 0.000 0.416 55 M N 6.129 125.765 119.600 0.060 0.000 2.188 55 M HA 0.455 4.935 4.480 -0.000 0.000 0.357 55 M C -0.881 175.496 176.300 0.129 0.000 1.204 55 M CA -0.062 55.296 55.300 0.096 0.000 1.095 55 M CB 1.220 33.910 32.600 0.149 0.000 1.604 55 M HN 0.474 nan 8.290 nan 0.000 0.464 56 I N 2.672 123.301 120.570 0.099 0.000 2.382 56 I HA 0.787 4.957 4.170 -0.000 0.000 0.286 56 I C 0.236 176.436 176.117 0.137 0.000 1.002 56 I CA -0.372 61.011 61.300 0.139 0.000 1.135 56 I CB 1.752 39.760 38.000 0.012 0.000 1.288 56 I HN 0.833 nan 8.210 nan 0.000 0.448 57 G N 6.636 115.538 108.800 0.170 0.000 2.387 57 G HA2 0.391 4.351 3.960 -0.000 0.000 0.294 57 G HA3 0.391 4.351 3.960 -0.000 0.000 0.294 57 G C -3.343 171.634 174.900 0.128 0.000 1.509 57 G CA -0.709 44.470 45.100 0.133 0.000 0.806 57 G HN 0.276 nan 8.290 nan 0.000 0.546 58 P HA 0.281 nan 4.420 nan 0.000 0.274 58 P C 0.418 177.775 177.300 0.096 0.000 1.260 58 P CA 0.073 63.228 63.100 0.091 0.000 0.793 58 P CB 0.283 32.032 31.700 0.081 0.000 1.048 59 T N -0.960 113.642 114.554 0.081 0.000 2.903 59 T HA 0.247 4.597 4.350 -0.000 0.000 0.314 59 T C 1.106 175.860 174.700 0.090 0.000 1.078 59 T CA 0.863 63.010 62.100 0.078 0.000 1.114 59 T CB -0.858 68.044 68.868 0.057 0.000 0.987 59 T HN 0.799 nan 8.240 nan 0.000 0.548 60 G N 0.681 109.528 108.800 0.079 0.000 2.293 60 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.271 60 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.271 60 G C 0.494 175.458 174.900 0.107 0.000 0.857 60 G CA 0.502 45.648 45.100 0.078 0.000 1.221 60 G HN 1.557 nan 8.290 nan 0.000 0.445 61 V N -1.689 118.290 119.914 0.109 0.000 3.276 61 V HA 0.727 4.847 4.120 -0.000 0.000 0.319 61 V C 1.382 177.537 176.094 0.103 0.000 1.476 61 V CA 0.857 63.232 62.300 0.124 0.000 1.097 61 V CB 0.131 32.030 31.823 0.127 0.000 0.988 61 V HN 2.103 nan 8.190 nan 0.000 0.473 62 G N 0.929 109.779 108.800 0.084 0.000 2.284 62 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.201 62 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.201 62 G C 0.844 175.782 174.900 0.064 0.000 0.998 62 G CA 0.266 45.405 45.100 0.065 0.000 0.651 62 G HN 0.440 nan 8.290 nan 0.000 0.489 63 K N 0.309 120.775 120.400 0.111 0.000 2.001 63 K HA -0.174 4.146 4.320 -0.000 0.000 0.223 63 K C 2.463 179.116 176.600 0.088 0.000 1.055 63 K CA 2.265 58.665 56.287 0.188 0.000 0.965 63 K CB -0.875 31.806 32.500 0.303 0.000 0.730 63 K HN 0.367 nan 8.250 nan 0.000 0.449 64 T N 1.723 116.210 114.554 -0.112 0.000 2.652 64 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 64 T C 1.799 176.304 174.700 -0.324 0.000 1.039 64 T CA 1.321 63.105 62.100 -0.526 0.000 1.153 64 T CB -0.266 68.335 68.868 -0.445 0.000 0.863 64 T HN 0.218 nan 8.240 nan 0.000 0.428 65 E N 0.824 120.915 120.200 -0.181 0.000 2.086 65 E HA -0.131 4.218 4.350 -0.000 0.000 0.200 65 E C 2.217 178.728 176.600 -0.149 0.000 1.012 65 E CA 1.040 57.347 56.400 -0.155 0.000 0.812 65 E CB -0.510 29.150 29.700 -0.067 0.000 0.743 65 E HN 0.535 nan 8.360 nan 0.000 0.453 66 I N 0.543 121.070 120.570 -0.072 0.000 2.163 66 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 66 I C 2.461 178.540 176.117 -0.064 0.000 1.085 66 I CA 1.159 62.440 61.300 -0.032 0.000 1.347 66 I CB -0.381 37.644 38.000 0.041 0.000 1.044 66 I HN 0.031 nan 8.210 nan 0.000 0.408 67 A N 0.663 123.448 122.820 -0.058 0.000 1.877 67 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 67 A C 2.385 179.738 177.584 -0.386 0.000 1.186 67 A CA 1.708 53.739 52.037 -0.010 0.000 0.620 67 A CB -0.604 18.537 19.000 0.235 0.000 0.822 67 A HN 0.284 nan 8.150 nan 0.000 0.443 68 R N -1.046 119.045 120.500 -0.682 0.000 2.073 68 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 68 R C 2.426 178.420 176.300 -0.511 0.000 1.134 68 R CA 1.387 56.932 56.100 -0.925 0.000 0.952 68 R CB -0.171 29.716 30.300 -0.687 0.000 0.850 68 R HN 0.326 nan 8.270 nan 0.000 0.433 69 R N 0.516 120.814 120.500 -0.336 0.000 2.115 69 R HA -0.076 4.263 4.340 -0.000 0.000 0.230 69 R C 2.180 178.369 176.300 -0.185 0.000 1.111 69 R CA 0.757 56.697 56.100 -0.266 0.000 0.976 69 R CB -0.850 29.320 30.300 -0.217 0.000 0.870 69 R HN 0.302 nan 8.270 nan 0.000 0.445 70 L N 0.704 121.844 121.223 -0.139 0.000 1.976 70 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 70 L C 2.135 178.969 176.870 -0.060 0.000 1.071 70 L CA 2.070 56.874 54.840 -0.061 0.000 0.746 70 L CB -0.876 41.183 42.059 -0.001 0.000 0.890 70 L HN 0.145 nan 8.230 nan 0.000 0.432 71 A N -0.114 122.655 122.820 -0.085 0.000 1.917 71 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 71 A C 2.258 179.805 177.584 -0.062 0.000 1.182 71 A CA 1.772 53.793 52.037 -0.025 0.000 0.633 71 A CB -0.485 18.518 19.000 0.004 0.000 0.819 71 A HN 0.372 nan 8.150 nan 0.000 0.448 72 K N -0.863 119.456 120.400 -0.136 0.000 2.009 72 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 72 K C 1.928 178.475 176.600 -0.089 0.000 1.049 72 K CA 1.402 57.618 56.287 -0.119 0.000 0.929 72 K CB -0.848 31.546 32.500 -0.175 0.000 0.714 72 K HN 0.431 nan 8.250 nan 0.000 0.440 73 L N 0.977 122.146 121.223 -0.091 0.000 2.081 73 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 73 L C 1.928 178.766 176.870 -0.053 0.000 1.080 73 L CA 2.091 56.892 54.840 -0.063 0.000 0.754 73 L CB -0.664 41.364 42.059 -0.051 0.000 0.893 73 L HN 0.159 nan 8.230 nan 0.000 0.433 74 A N -1.556 121.236 122.820 -0.048 0.000 2.238 74 A HA 0.015 4.335 4.320 -0.000 0.000 0.210 74 A C 1.348 178.883 177.584 -0.082 0.000 1.179 74 A CA 0.554 52.556 52.037 -0.058 0.000 0.827 74 A CB -0.697 18.287 19.000 -0.028 0.000 0.856 74 A HN 0.727 nan 8.150 nan 0.000 0.488 75 N N -2.261 116.406 118.700 -0.055 0.000 2.741 75 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 75 N C 0.120 175.621 175.510 -0.015 0.000 1.112 75 N CA 0.056 53.081 53.050 -0.041 0.000 0.750 75 N CB -1.127 37.327 38.487 -0.055 0.000 1.119 75 N HN 0.646 nan 8.380 nan 0.000 0.561 76 A N 0.834 123.662 122.820 0.014 0.000 2.354 76 A HA 0.506 4.825 4.320 -0.000 0.000 0.269 76 A C -2.036 175.622 177.584 0.124 0.000 1.109 76 A CA -0.997 51.093 52.037 0.089 0.000 0.800 76 A CB 0.526 19.604 19.000 0.130 0.000 1.045 76 A HN 0.267 nan 8.150 nan 0.000 0.489 77 P HA 0.215 nan 4.420 nan 0.000 0.268 77 P C -1.004 176.393 177.300 0.162 0.000 1.204 77 P CA 0.473 63.645 63.100 0.119 0.000 0.768 77 P CB 0.370 32.118 31.700 0.081 0.000 0.842 78 F N 4.475 124.425 119.950 0.000 0.000 2.576 78 F HA 0.660 5.187 4.527 -0.000 0.000 0.313 78 F C -1.410 174.390 175.800 -0.000 0.000 1.078 78 F CA -1.094 56.904 58.000 -0.005 0.000 0.921 78 F CB 1.523 40.515 39.000 -0.012 0.000 1.232 78 F HN 0.146 nan 8.300 nan 0.000 0.459 79 I N 5.244 125.243 120.570 -0.952 0.000 2.752 79 I HA 0.365 4.534 4.170 -0.000 0.000 0.295 79 I C -1.752 173.914 176.117 -0.752 0.000 1.219 79 I CA -0.627 60.324 61.300 -0.581 0.000 1.030 79 I CB 2.210 40.059 38.000 -0.251 0.000 1.259 79 I HN 0.759 nan 8.210 nan 0.000 0.423 80 K N 6.030 126.259 120.400 -0.284 0.000 2.221 80 K HA 0.778 5.098 4.320 -0.000 0.000 0.258 80 K C -1.894 174.741 176.600 0.059 0.000 0.944 80 K CA -0.477 55.795 56.287 -0.025 0.000 0.823 80 K CB 1.876 34.460 32.500 0.140 0.000 1.113 80 K HN 0.420 nan 8.250 nan 0.000 0.431 81 V N 2.888 122.884 119.914 0.136 0.000 2.888 81 V HA 0.229 4.349 4.120 -0.000 0.000 0.309 81 V C -1.307 174.874 176.094 0.146 0.000 1.114 81 V CA -0.962 61.418 62.300 0.133 0.000 0.940 81 V CB 2.105 34.042 31.823 0.190 0.000 1.021 81 V HN 0.786 nan 8.190 nan 0.000 0.426 82 E N 2.112 122.353 120.200 0.068 0.000 2.130 82 E HA 0.581 4.931 4.350 -0.000 0.000 0.284 82 E C 0.917 177.535 176.600 0.030 0.000 1.018 82 E CA 0.287 56.708 56.400 0.036 0.000 0.817 82 E CB 1.521 31.207 29.700 -0.023 0.000 1.078 82 E HN 0.761 nan 8.360 nan 0.000 0.396 83 A N 3.025 125.912 122.820 0.111 0.000 1.884 83 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 83 A C 2.091 179.759 177.584 0.140 0.000 1.197 83 A CA 2.555 54.711 52.037 0.198 0.000 0.637 83 A CB -1.254 17.813 19.000 0.112 0.000 0.827 83 A HN 0.709 nan 8.150 nan 0.000 0.450 84 T N -1.381 113.187 114.554 0.023 0.000 2.869 84 T HA -0.240 4.110 4.350 -0.000 0.000 0.270 84 T C 1.715 176.362 174.700 -0.089 0.000 1.082 84 T CA 1.728 63.822 62.100 -0.010 0.000 1.123 84 T CB -0.435 68.417 68.868 -0.026 0.000 0.856 84 T HN 0.630 nan 8.240 nan 0.000 0.499 85 K N 0.705 120.949 120.400 -0.260 0.000 2.089 85 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 85 K C 1.567 177.884 176.600 -0.472 0.000 1.048 85 K CA 1.859 57.860 56.287 -0.476 0.000 0.926 85 K CB -0.434 31.560 32.500 -0.843 0.000 0.714 85 K HN 0.484 nan 8.250 nan 0.000 0.448 86 F N 0.458 120.417 119.950 0.016 0.000 2.558 86 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 86 F C 2.258 178.069 175.800 0.017 0.000 1.119 86 F CA 0.741 58.749 58.000 0.014 0.000 1.451 86 F CB -0.493 38.510 39.000 0.005 0.000 1.091 86 F HN -0.018 nan 8.300 nan 0.000 0.563 87 T N -0.677 113.953 114.554 0.128 0.000 2.962 87 T HA -0.184 4.165 4.350 -0.000 0.000 0.270 87 T C 1.826 176.589 174.700 0.106 0.000 1.088 87 T CA 1.032 63.191 62.100 0.098 0.000 1.127 87 T CB -0.235 68.676 68.868 0.072 0.000 0.883 87 T HN 0.373 nan 8.240 nan 0.000 0.493 88 E N 1.265 121.528 120.200 0.105 0.000 2.338 88 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 88 E C 2.173 178.879 176.600 0.177 0.000 1.007 88 E CA 0.650 57.157 56.400 0.178 0.000 0.849 88 E CB -0.069 29.679 29.700 0.079 0.000 0.774 88 E HN 0.507 nan 8.360 nan 0.000 0.506 89 V N -2.006 117.972 119.914 0.107 0.000 2.982 89 V HA -0.063 4.057 4.120 -0.000 0.000 0.265 89 V C 1.865 177.954 176.094 -0.009 0.000 1.122 89 V CA 1.670 64.014 62.300 0.073 0.000 1.143 89 V CB -0.898 30.979 31.823 0.091 0.000 0.726 89 V HN 0.226 nan 8.190 nan 0.000 0.507 90 G N -2.047 106.694 108.800 -0.098 0.000 3.061 90 G HA2 0.112 4.072 3.960 -0.000 0.000 0.208 90 G HA3 0.112 4.072 3.960 -0.000 0.000 0.208 90 G C 0.818 175.298 174.900 -0.699 0.000 1.175 90 G CA 0.706 45.598 45.100 -0.346 0.000 0.812 90 G HN 0.659 nan 8.290 nan 0.000 0.523 91 Y N -2.303 118.002 120.300 0.008 0.000 2.912 91 Y HA 0.219 4.769 4.550 -0.000 0.000 0.250 91 Y C 1.872 177.775 175.900 0.005 0.000 1.073 91 Y CA 0.564 58.666 58.100 0.003 0.000 1.275 91 Y CB 0.936 39.395 38.460 -0.002 0.000 1.470 91 Y HN 0.156 nan 8.280 nan 0.000 0.447 92 V N -4.920 115.093 119.914 0.165 0.000 4.033 92 V HA 0.552 4.672 4.120 -0.000 0.000 0.166 92 V C 1.283 177.426 176.094 0.082 0.000 1.446 92 V CA 0.428 62.785 62.300 0.094 0.000 1.045 92 V CB -0.251 31.623 31.823 0.086 0.000 1.088 92 V HN 0.567 nan 8.190 nan 0.000 0.585 93 G N 2.111 110.966 108.800 0.093 0.000 2.684 93 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.332 93 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.332 93 G C 0.000 174.937 174.900 0.062 0.000 1.306 93 G CA 1.783 46.924 45.100 0.069 0.000 1.002 93 G HN 1.240 nan 8.290 nan 0.000 0.545 94 K N 0.182 120.649 120.400 0.113 0.000 2.658 94 K HA 0.551 4.871 4.320 -0.000 0.000 0.293 94 K C -1.344 175.411 176.600 0.258 0.000 1.026 94 K CA -0.110 56.266 56.287 0.148 0.000 0.871 94 K CB 0.939 33.511 32.500 0.120 0.000 1.524 94 K HN 0.896 nan 8.250 nan 0.000 0.400 95 E N 0.394 120.710 120.200 0.193 0.000 2.242 95 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 95 E C 0.554 177.188 176.600 0.056 0.000 1.002 95 E CA -0.827 55.643 56.400 0.117 0.000 0.841 95 E CB 1.063 30.786 29.700 0.038 0.000 1.109 95 E HN 0.161 nan 8.360 nan 0.000 0.394 96 V N 1.589 121.359 119.914 -0.240 0.000 2.594 96 V HA -0.255 3.864 4.120 -0.000 0.000 0.253 96 V C 0.746 176.705 176.094 -0.225 0.000 1.069 96 V CA 2.063 64.023 62.300 -0.567 0.000 1.082 96 V CB -0.824 30.606 31.823 -0.654 0.000 0.680 96 V HN 0.660 nan 8.190 nan 0.000 0.469 97 D N 0.895 121.229 120.400 -0.111 0.000 2.228 97 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 97 D C 2.302 178.590 176.300 -0.019 0.000 0.988 97 D CA 1.510 55.477 54.000 -0.055 0.000 0.864 97 D CB -0.390 40.389 40.800 -0.036 0.000 0.928 97 D HN 0.627 nan 8.370 nan 0.000 0.469 98 S N 0.359 116.069 115.700 0.017 0.000 2.402 98 S HA -0.221 4.248 4.470 -0.000 0.000 0.233 98 S C 2.029 176.662 174.600 0.054 0.000 1.030 98 S CA 0.662 58.895 58.200 0.055 0.000 1.003 98 S CB -0.732 62.547 63.200 0.131 0.000 0.813 98 S HN 0.334 nan 8.310 nan 0.000 0.477 99 I N 1.391 121.996 120.570 0.057 0.000 2.163 99 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 99 I C 2.228 178.347 176.117 0.003 0.000 1.085 99 I CA 1.267 62.599 61.300 0.052 0.000 1.347 99 I CB -0.442 37.585 38.000 0.046 0.000 1.044 99 I HN 0.295 nan 8.210 nan 0.000 0.408 100 I N 0.287 120.855 120.570 -0.004 0.000 2.546 100 I HA -0.184 3.986 4.170 -0.000 0.000 0.255 100 I C 2.572 178.668 176.117 -0.036 0.000 1.163 100 I CA 1.333 62.622 61.300 -0.018 0.000 1.457 100 I CB -1.230 36.767 38.000 -0.005 0.000 1.092 100 I HN 0.261 nan 8.210 nan 0.000 0.434 101 R N 0.724 121.203 120.500 -0.034 0.000 2.062 101 R HA -0.125 4.214 4.340 -0.000 0.000 0.229 101 R C 1.931 178.191 176.300 -0.067 0.000 1.128 101 R CA 1.281 57.343 56.100 -0.064 0.000 0.960 101 R CB -0.007 30.262 30.300 -0.051 0.000 0.855 101 R HN 0.239 nan 8.270 nan 0.000 0.432 102 D N 0.847 121.229 120.400 -0.029 0.000 2.149 102 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 102 D C 1.847 178.131 176.300 -0.027 0.000 0.990 102 D CA 0.800 54.789 54.000 -0.018 0.000 0.839 102 D CB -0.122 40.683 40.800 0.009 0.000 0.948 102 D HN 0.198 nan 8.370 nan 0.000 0.460 103 L N 0.756 121.956 121.223 -0.038 0.000 2.012 103 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 103 L C 2.134 178.987 176.870 -0.027 0.000 1.073 103 L CA 1.442 56.253 54.840 -0.048 0.000 0.748 103 L CB -0.464 41.552 42.059 -0.072 0.000 0.891 103 L HN 0.085 nan 8.230 nan 0.000 0.431 104 T N -0.860 113.668 114.554 -0.042 0.000 2.746 104 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 104 T C 1.406 176.101 174.700 -0.007 0.000 1.039 104 T CA 1.408 63.486 62.100 -0.035 0.000 1.142 104 T CB -0.322 68.488 68.868 -0.097 0.000 0.866 104 T HN 0.369 nan 8.240 nan 0.000 0.444 105 D N 1.610 121.982 120.400 -0.047 0.000 2.092 105 D HA -0.060 4.580 4.640 -0.000 0.000 0.193 105 D C 2.394 178.741 176.300 0.078 0.000 0.994 105 D CA 1.470 55.492 54.000 0.038 0.000 0.828 105 D CB -0.532 40.274 40.800 0.009 0.000 0.963 105 D HN 0.428 nan 8.370 nan 0.000 0.450 106 A N 0.759 123.605 122.820 0.044 0.000 1.969 106 A HA 0.032 4.351 4.320 -0.000 0.000 0.218 106 A C 2.226 179.846 177.584 0.060 0.000 1.169 106 A CA 1.831 53.898 52.037 0.050 0.000 0.635 106 A CB -0.466 18.558 19.000 0.040 0.000 0.810 106 A HN 0.232 nan 8.150 nan 0.000 0.445 107 A N -0.972 121.882 122.820 0.058 0.000 2.119 107 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 107 A C 2.077 179.709 177.584 0.080 0.000 1.153 107 A CA 1.412 53.488 52.037 0.065 0.000 0.692 107 A CB -0.381 18.651 19.000 0.055 0.000 0.799 107 A HN 0.303 nan 8.150 nan 0.000 0.458 108 V N -0.360 119.617 119.914 0.104 0.000 2.341 108 V HA -0.099 4.021 4.120 -0.000 0.000 0.240 108 V C 2.453 178.587 176.094 0.067 0.000 1.035 108 V CA 1.588 63.952 62.300 0.107 0.000 1.033 108 V CB -0.359 31.577 31.823 0.187 0.000 0.678 108 V HN 0.400 nan 8.190 nan 0.000 0.464 109 K N -0.359 120.084 120.400 0.072 0.000 2.242 109 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 109 K C 1.964 178.588 176.600 0.040 0.000 1.045 109 K CA 1.767 58.084 56.287 0.049 0.000 0.930 109 K CB -0.327 32.203 32.500 0.050 0.000 0.726 109 K HN 0.328 nan 8.250 nan 0.000 0.462 110 M N -0.211 119.417 119.600 0.047 0.000 2.214 110 M HA -0.164 4.316 4.480 -0.000 0.000 0.257 110 M C 2.277 178.599 176.300 0.036 0.000 1.125 110 M CA 1.554 56.879 55.300 0.042 0.000 1.099 110 M CB -0.975 31.656 32.600 0.051 0.000 1.209 110 M HN 0.034 nan 8.290 nan 0.000 0.448 111 V N -0.379 119.560 119.914 0.041 0.000 2.353 111 V HA -0.354 3.766 4.120 -0.000 0.000 0.260 111 V C 2.263 178.371 176.094 0.025 0.000 1.091 111 V CA 2.553 64.874 62.300 0.035 0.000 1.088 111 V CB -1.372 30.474 31.823 0.040 0.000 0.672 111 V HN 0.556 nan 8.190 nan 0.000 0.455 112 R N 0.474 120.987 120.500 0.021 0.000 2.089 112 R HA -0.068 4.272 4.340 -0.000 0.000 0.222 112 R C 2.317 178.625 176.300 0.015 0.000 1.151 112 R CA 2.227 58.335 56.100 0.013 0.000 0.908 112 R CB -0.675 29.630 30.300 0.008 0.000 0.813 112 R HN 0.399 nan 8.270 nan 0.000 0.440 113 V N 1.345 121.268 119.914 0.016 0.000 2.511 113 V HA -0.282 3.837 4.120 -0.000 0.000 0.257 113 V C 2.419 178.522 176.094 0.016 0.000 1.088 113 V CA 2.150 64.460 62.300 0.015 0.000 1.098 113 V CB -0.697 31.136 31.823 0.016 0.000 0.674 113 V HN 0.468 nan 8.190 nan 0.000 0.470 114 Q N -0.358 119.453 119.800 0.018 0.000 2.083 114 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 114 Q C 2.239 178.250 176.000 0.018 0.000 0.969 114 Q CA 1.779 57.592 55.803 0.017 0.000 0.838 114 Q CB -0.447 28.303 28.738 0.020 0.000 0.900 114 Q HN 0.651 nan 8.270 nan 0.000 0.436 115 A N -0.017 122.814 122.820 0.018 0.000 1.855 115 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 115 A C 2.003 179.599 177.584 0.019 0.000 1.195 115 A CA 1.006 53.054 52.037 0.018 0.000 0.610 115 A CB -0.695 18.314 19.000 0.015 0.000 0.837 115 A HN 0.398 nan 8.150 nan 0.000 0.444 116 I N 0.096 120.675 120.570 0.016 0.000 2.502 116 I HA -0.279 3.891 4.170 -0.000 0.000 0.258 116 I C 2.279 178.410 176.117 0.023 0.000 1.172 116 I CA 1.404 62.714 61.300 0.016 0.000 1.430 116 I CB -0.265 37.742 38.000 0.012 0.000 1.086 116 I HN 0.467 nan 8.210 nan 0.000 0.440 117 E N 0.289 120.504 120.200 0.024 0.000 2.140 117 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 117 E C 1.540 178.164 176.600 0.039 0.000 0.973 117 E CA 0.309 56.727 56.400 0.029 0.000 0.829 117 E CB 0.036 29.748 29.700 0.020 0.000 0.781 117 E HN 0.232 nan 8.360 nan 0.000 0.466 118 K N 1.019 121.439 120.400 0.034 0.000 2.611 118 K HA 0.046 4.366 4.320 -0.000 0.000 0.193 118 K C 0.643 177.275 176.600 0.053 0.000 1.026 118 K CA 0.352 56.663 56.287 0.040 0.000 1.063 118 K CB -0.171 32.347 32.500 0.030 0.000 0.839 118 K HN 0.201 nan 8.250 nan 0.000 0.505 119 N N -0.603 118.129 118.700 0.054 0.000 2.249 119 N HA -0.067 4.673 4.740 -0.000 0.000 0.239 119 N C 1.363 176.907 175.510 0.055 0.000 1.185 119 N CA -0.074 53.006 53.050 0.049 0.000 0.825 119 N CB 0.419 38.922 38.487 0.026 0.000 1.372 119 N HN 0.003 nan 8.380 nan 0.000 0.472 120 R N 0.871 121.407 120.500 0.060 0.000 2.204 120 R HA -0.230 4.110 4.340 -0.000 0.000 0.253 120 R C 1.754 178.110 176.300 0.094 0.000 1.172 120 R CA 1.626 57.762 56.100 0.060 0.000 0.994 120 R CB -1.158 29.177 30.300 0.058 0.000 0.874 120 R HN 0.386 nan 8.270 nan 0.000 0.462 121 Y N 1.010 121.310 120.300 -0.001 0.000 2.114 121 Y HA 0.019 4.568 4.550 -0.000 0.000 0.284 121 Y C 2.490 178.389 175.900 -0.001 0.000 1.119 121 Y CA 1.669 59.769 58.100 -0.001 0.000 1.108 121 Y CB -0.584 37.876 38.460 -0.000 0.000 0.995 121 Y HN 0.062 nan 8.280 nan 0.000 0.491 122 R N 0.212 120.596 120.500 -0.193 0.000 2.096 122 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 122 R C 2.300 178.481 176.300 -0.197 0.000 1.139 122 R CA 1.583 57.521 56.100 -0.270 0.000 0.952 122 R CB -0.726 29.525 30.300 -0.083 0.000 0.854 122 R HN 0.496 nan 8.270 nan 0.000 0.436 123 A N 0.239 122.999 122.820 -0.101 0.000 2.131 123 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 123 A C 1.880 179.413 177.584 -0.086 0.000 1.158 123 A CA 1.625 53.619 52.037 -0.072 0.000 0.665 123 A CB -0.398 18.582 19.000 -0.033 0.000 0.795 123 A HN 0.577 nan 8.150 nan 0.000 0.460 124 E N -0.622 119.504 120.200 -0.123 0.000 2.190 124 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 124 E C 1.858 178.371 176.600 -0.144 0.000 0.978 124 E CA 0.606 56.943 56.400 -0.105 0.000 0.839 124 E CB -0.024 29.635 29.700 -0.067 0.000 0.787 124 E HN 0.734 nan 8.360 nan 0.000 0.473 125 E N 0.323 120.375 120.200 -0.247 0.000 2.015 125 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 125 E C 2.096 178.617 176.600 -0.132 0.000 0.991 125 E CA 0.754 57.025 56.400 -0.214 0.000 0.802 125 E CB -0.043 29.474 29.700 -0.305 0.000 0.759 125 E HN 0.156 nan 8.360 nan 0.000 0.447 126 L N 0.963 122.111 121.223 -0.126 0.000 2.187 126 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 126 L C 2.073 178.900 176.870 -0.071 0.000 1.100 126 L CA 1.754 56.542 54.840 -0.086 0.000 0.765 126 L CB -0.496 41.518 42.059 -0.074 0.000 0.904 126 L HN 0.065 nan 8.230 nan 0.000 0.437 127 A N -0.965 121.811 122.820 -0.073 0.000 1.902 127 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 127 A C 2.178 179.731 177.584 -0.053 0.000 1.181 127 A CA 1.760 53.763 52.037 -0.056 0.000 0.623 127 A CB -0.558 18.413 19.000 -0.049 0.000 0.818 127 A HN 0.569 nan 8.150 nan 0.000 0.443 128 E N -0.249 119.917 120.200 -0.057 0.000 2.023 128 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 128 E C 1.914 178.480 176.600 -0.055 0.000 1.003 128 E CA 1.412 57.783 56.400 -0.048 0.000 0.809 128 E CB -0.251 29.423 29.700 -0.044 0.000 0.755 128 E HN 0.675 nan 8.360 nan 0.000 0.449 129 E N 0.159 120.323 120.200 -0.060 0.000 2.333 129 E HA -0.227 4.122 4.350 -0.000 0.000 0.200 129 E C 2.039 178.598 176.600 -0.069 0.000 1.010 129 E CA 0.473 56.836 56.400 -0.063 0.000 0.841 129 E CB -0.032 29.633 29.700 -0.059 0.000 0.757 129 E HN 0.132 nan 8.360 nan 0.000 0.508 130 R N 0.365 120.827 120.500 -0.063 0.000 2.075 130 R HA -0.066 4.274 4.340 -0.000 0.000 0.220 130 R C 2.370 178.626 176.300 -0.073 0.000 1.118 130 R CA 0.445 56.507 56.100 -0.064 0.000 0.986 130 R CB -0.078 30.191 30.300 -0.053 0.000 0.884 130 R HN 0.092 nan 8.270 nan 0.000 0.439 131 I N 1.282 121.811 120.570 -0.068 0.000 2.179 131 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 131 I C 1.893 177.939 176.117 -0.118 0.000 1.088 131 I CA 1.372 62.627 61.300 -0.075 0.000 1.357 131 I CB -0.363 37.608 38.000 -0.049 0.000 1.051 131 I HN 0.196 nan 8.210 nan 0.000 0.409 132 L N 0.294 121.448 121.223 -0.115 0.000 2.127 132 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 132 L C 2.207 178.956 176.870 -0.201 0.000 1.089 132 L CA 2.243 56.985 54.840 -0.163 0.000 0.757 132 L CB -1.459 40.541 42.059 -0.098 0.000 0.899 132 L HN 0.378 nan 8.230 nan 0.000 0.434 133 D N -0.772 119.539 120.400 -0.150 0.000 2.117 133 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 133 D C 2.254 178.455 176.300 -0.164 0.000 0.987 133 D CA 1.081 54.993 54.000 -0.145 0.000 0.829 133 D CB 0.147 40.883 40.800 -0.107 0.000 0.961 133 D HN 0.054 nan 8.370 nan 0.000 0.460 134 V N 0.088 119.911 119.914 -0.152 0.000 2.343 134 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 134 V C 2.372 178.348 176.094 -0.195 0.000 1.051 134 V CA 1.392 63.607 62.300 -0.142 0.000 1.036 134 V CB -0.311 31.449 31.823 -0.105 0.000 0.654 134 V HN 0.285 nan 8.190 nan 0.000 0.451 135 L N -0.989 120.054 121.223 -0.301 0.000 2.017 135 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 135 L C 0.981 177.572 176.870 -0.465 0.000 1.073 135 L CA 1.482 56.020 54.840 -0.504 0.000 0.745 135 L CB -0.009 41.441 42.059 -1.015 0.000 0.894 135 L HN 0.284 nan 8.230 nan 0.000 0.432 136 I N -0.457 119.865 120.570 -0.412 0.000 2.627 136 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 136 I C -2.644 173.328 176.117 -0.241 0.000 1.202 136 I CA -1.766 59.358 61.300 -0.294 0.000 1.050 136 I CB 2.767 40.590 38.000 -0.294 0.000 1.264 136 I HN -0.245 nan 8.210 nan 0.000 0.429 137 P HA 0.305 nan 4.420 nan 0.000 0.286 137 P C -2.352 174.771 177.300 -0.295 0.000 1.321 137 P CA -1.367 61.600 63.100 -0.223 0.000 0.790 137 P CB 0.497 32.069 31.700 -0.214 0.000 0.897 138 P HA -0.057 nan 4.420 nan 0.000 0.212 138 P C 0.867 177.919 177.300 -0.413 0.000 1.179 138 P CA 1.170 64.102 63.100 -0.281 0.000 0.898 138 P CB 0.093 31.713 31.700 -0.132 0.000 0.775 139 A N -1.359 121.335 122.820 -0.209 0.000 3.513 139 A HA 0.418 4.738 4.320 -0.000 0.000 0.195 139 A C 0.227 177.817 177.584 0.010 0.000 2.063 139 A CA 0.745 52.780 52.037 -0.005 0.000 1.375 139 A CB -0.306 18.709 19.000 0.026 0.000 1.204 139 A HN 0.045 nan 8.150 nan 0.000 0.385 140 K N -2.011 118.400 120.400 0.017 0.000 8.543 140 K HA -0.113 4.206 4.320 -0.000 0.000 1.056 140 K C -1.163 175.480 176.600 0.072 0.000 1.759 140 K CA 0.493 56.786 56.287 0.011 0.000 1.044 140 K CB -1.190 31.285 32.500 -0.041 0.000 1.949 140 K HN 0.987 nan 8.250 nan 0.000 0.368 141 N N 1.690 120.425 118.700 0.058 0.000 2.500 141 N HA 0.327 5.067 4.740 -0.000 0.000 0.236 141 N C 0.094 175.656 175.510 0.087 0.000 1.022 141 N CA -0.433 52.655 53.050 0.063 0.000 0.935 141 N CB 0.900 39.408 38.487 0.036 0.000 1.147 141 N HN 0.585 nan 8.380 nan 0.000 0.512 142 N N 1.192 119.950 118.700 0.098 0.000 4.307 142 N HA -0.323 4.417 4.740 -0.000 0.000 0.264 142 N C -0.504 175.168 175.510 0.269 0.000 0.892 142 N CA 1.818 54.946 53.050 0.130 0.000 0.997 142 N CB -0.513 38.022 38.487 0.080 0.000 0.808 142 N HN 0.994 nan 8.380 nan 0.000 0.600 143 W N -3.374 117.925 121.300 -0.002 0.000 0.527 143 W HA 0.118 4.778 4.660 -0.000 0.000 0.134 143 W C 0.361 176.881 176.519 0.000 0.000 0.584 143 W CA 1.654 58.998 57.345 -0.001 0.000 0.154 143 W CB -1.074 28.384 29.460 -0.002 0.000 0.598 143 W HN 0.939 nan 8.180 nan 0.000 0.300 144 G N 0.141 108.831 108.800 -0.183 0.000 3.321 144 G HA2 0.411 4.371 3.960 -0.000 0.000 0.169 144 G HA3 0.411 4.371 3.960 -0.000 0.000 0.169 144 G C -0.463 174.360 174.900 -0.128 0.000 1.153 144 G CA -0.426 44.489 45.100 -0.308 0.000 1.007 144 G HN -0.035 nan 8.290 nan 0.000 0.668 145 Q N -0.213 119.537 119.800 -0.085 0.000 2.317 145 Q HA 0.311 4.651 4.340 -0.000 0.000 0.229 145 Q C 0.600 176.595 176.000 -0.008 0.000 0.984 145 Q CA -0.010 55.767 55.803 -0.043 0.000 0.911 145 Q CB 1.471 30.190 28.738 -0.032 0.000 1.217 145 Q HN 0.487 nan 8.270 nan 0.000 0.501 146 T N -0.385 114.166 114.554 -0.004 0.000 3.081 146 T HA -0.005 4.344 4.350 -0.000 0.000 0.250 146 T C 0.907 175.615 174.700 0.014 0.000 1.100 146 T CA 0.783 62.889 62.100 0.010 0.000 1.038 146 T CB 0.363 69.234 68.868 0.006 0.000 0.962 146 T HN 0.599 nan 8.240 nan 0.000 0.516 147 E N -0.340 119.866 120.200 0.010 0.000 3.161 147 E HA 0.036 4.386 4.350 -0.000 0.000 0.197 147 E C 2.002 178.611 176.600 0.015 0.000 1.204 147 E CA 0.019 56.427 56.400 0.012 0.000 1.180 147 E CB -0.136 29.568 29.700 0.007 0.000 2.346 147 E HN 0.430 nan 8.360 nan 0.000 0.537 148 Q N 0.043 119.849 119.800 0.009 0.000 2.119 148 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 148 Q C 1.644 177.654 176.000 0.016 0.000 0.972 148 Q CA 1.026 56.836 55.803 0.011 0.000 0.847 148 Q CB -0.056 28.684 28.738 0.004 0.000 0.903 148 Q HN 0.199 nan 8.270 nan 0.000 0.433 149 Q N -0.010 119.793 119.800 0.006 0.000 2.360 149 Q HA 0.070 4.409 4.340 -0.000 0.000 0.202 149 Q C 1.700 177.724 176.000 0.039 0.000 0.915 149 Q CA 0.328 56.134 55.803 0.004 0.000 0.943 149 Q CB 0.304 29.013 28.738 -0.047 0.000 1.064 149 Q HN 0.444 nan 8.270 nan 0.000 0.511 150 Q N 1.448 121.275 119.800 0.045 0.000 1.916 150 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 150 Q C -0.021 176.039 176.000 0.100 0.000 0.983 150 Q CA 0.807 56.653 55.803 0.072 0.000 0.846 150 Q CB -0.118 28.649 28.738 0.049 0.000 0.909 150 Q HN 0.225 nan 8.270 nan 0.000 0.427 151 E N 2.041 122.285 120.200 0.073 0.000 2.868 151 E HA -0.108 4.242 4.350 -0.000 0.000 0.246 151 E C -1.794 174.865 176.600 0.097 0.000 0.962 151 E CA -0.178 56.264 56.400 0.070 0.000 0.955 151 E CB 0.802 30.533 29.700 0.052 0.000 0.903 151 E HN 0.220 nan 8.360 nan 0.000 0.524 152 P HA -0.009 nan 4.420 nan 0.000 0.224 152 P C 0.953 178.292 177.300 0.065 0.000 1.159 152 P CA 0.286 63.445 63.100 0.097 0.000 0.824 152 P CB 0.338 32.064 31.700 0.044 0.000 0.833 153 S N 1.382 117.111 115.700 0.048 0.000 2.444 153 S HA -0.350 4.120 4.470 -0.000 0.000 0.274 153 S C 2.076 176.711 174.600 0.058 0.000 1.130 153 S CA 2.332 60.558 58.200 0.043 0.000 1.243 153 S CB -1.571 61.652 63.200 0.038 0.000 1.166 153 S HN 0.422 nan 8.310 nan 0.000 0.439 154 A N 1.952 124.809 122.820 0.063 0.000 2.459 154 A HA -0.357 3.963 4.320 -0.000 0.000 0.260 154 A C 2.346 179.976 177.584 0.077 0.000 2.445 154 A CA 3.588 55.665 52.037 0.066 0.000 1.030 154 A CB -1.836 17.210 19.000 0.076 0.000 0.575 154 A HN 1.113 nan 8.150 nan 0.000 0.466 155 A N -1.544 121.333 122.820 0.096 0.000 1.865 155 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 155 A C 2.271 179.967 177.584 0.187 0.000 1.191 155 A CA 2.549 54.665 52.037 0.131 0.000 0.623 155 A CB -0.676 18.415 19.000 0.152 0.000 0.826 155 A HN 0.700 nan 8.150 nan 0.000 0.444 156 R N -0.506 120.078 120.500 0.140 0.000 2.113 156 R HA -0.279 4.061 4.340 -0.000 0.000 0.244 156 R C 2.486 178.871 176.300 0.140 0.000 1.142 156 R CA 2.272 58.442 56.100 0.117 0.000 0.953 156 R CB -0.427 29.884 30.300 0.018 0.000 0.860 156 R HN 0.778 nan 8.270 nan 0.000 0.438 157 Q N -0.307 119.550 119.800 0.094 0.000 1.985 157 Q HA -0.223 4.117 4.340 -0.000 0.000 0.207 157 Q C 1.994 178.047 176.000 0.088 0.000 0.996 157 Q CA 2.299 58.147 55.803 0.075 0.000 0.851 157 Q CB -0.320 28.449 28.738 0.052 0.000 0.921 157 Q HN 0.495 nan 8.270 nan 0.000 0.418 158 A N -0.129 122.736 122.820 0.075 0.000 1.986 158 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 158 A C 1.837 179.445 177.584 0.040 0.000 1.171 158 A CA 1.502 53.560 52.037 0.035 0.000 0.640 158 A CB -0.923 18.078 19.000 0.001 0.000 0.811 158 A HN 0.574 nan 8.150 nan 0.000 0.451 159 F N -0.141 119.808 119.950 -0.003 0.000 2.128 159 F HA -0.051 4.476 4.527 -0.000 0.000 0.295 159 F C 2.367 178.162 175.800 -0.008 0.000 1.100 159 F CA 1.518 59.514 58.000 -0.007 0.000 1.260 159 F CB -0.391 38.602 39.000 -0.013 0.000 1.009 159 F HN 0.233 nan 8.300 nan 0.000 0.476 160 R N 0.658 121.298 120.500 0.235 0.000 2.103 160 R HA -0.265 4.075 4.340 -0.000 0.000 0.234 160 R C 2.418 178.773 176.300 0.091 0.000 1.132 160 R CA 2.338 58.513 56.100 0.126 0.000 0.925 160 R CB -0.542 29.802 30.300 0.074 0.000 0.842 160 R HN 0.196 nan 8.270 nan 0.000 0.430 161 K N 0.676 121.116 120.400 0.066 0.000 2.020 161 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 161 K C 1.912 178.531 176.600 0.032 0.000 1.050 161 K CA 2.224 58.535 56.287 0.040 0.000 0.929 161 K CB -0.070 32.445 32.500 0.026 0.000 0.714 161 K HN 0.159 nan 8.250 nan 0.000 0.443 162 K N 0.202 120.614 120.400 0.020 0.000 2.442 162 K HA -0.159 4.161 4.320 -0.000 0.000 0.199 162 K C 1.749 178.367 176.600 0.030 0.000 1.044 162 K CA 0.696 56.979 56.287 -0.006 0.000 0.941 162 K CB -0.011 32.439 32.500 -0.083 0.000 0.759 162 K HN 0.158 nan 8.250 nan 0.000 0.472 163 L N 0.127 121.391 121.223 0.070 0.000 2.347 163 L HA 0.066 4.406 4.340 -0.000 0.000 0.196 163 L C 1.944 178.842 176.870 0.046 0.000 1.072 163 L CA 1.105 55.991 54.840 0.076 0.000 0.817 163 L CB -0.282 41.844 42.059 0.111 0.000 1.029 163 L HN -0.107 nan 8.230 nan 0.000 0.478 164 R N -0.043 120.483 120.500 0.042 0.000 2.083 164 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 164 R C 2.141 178.457 176.300 0.026 0.000 1.137 164 R CA 1.684 57.803 56.100 0.032 0.000 0.951 164 R CB -0.355 29.964 30.300 0.033 0.000 0.851 164 R HN 0.446 nan 8.270 nan 0.000 0.434 165 E N 0.454 120.668 120.200 0.023 0.000 2.076 165 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 165 E C 0.866 177.474 176.600 0.013 0.000 0.979 165 E CA 0.664 57.073 56.400 0.016 0.000 0.807 165 E CB -0.276 29.430 29.700 0.011 0.000 0.761 165 E HN 0.260 nan 8.360 nan 0.000 0.454 217 K N 0.747 121.148 120.400 0.001 0.000 6.692 217 K HA -0.064 4.256 4.320 -0.000 0.000 0.775 217 K C 0.779 177.381 176.600 0.003 0.000 2.128 217 K CA 0.779 57.069 56.287 0.004 0.000 1.684 217 K CB -1.284 31.218 32.500 0.003 0.000 1.997 217 K HN 0.582 nan 8.250 nan 0.000 0.306 218 I N 2.454 123.029 120.570 0.007 0.000 2.103 218 I HA -0.489 3.680 4.170 -0.000 0.000 0.241 218 I C 2.468 178.587 176.117 0.004 0.000 1.036 218 I CA 2.397 63.701 61.300 0.007 0.000 1.300 218 I CB -0.338 37.673 38.000 0.019 0.000 1.010 218 I HN 0.793 nan 8.210 nan 0.000 0.406 219 K N 1.098 121.502 120.400 0.007 0.000 2.002 219 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 219 K C 1.765 178.367 176.600 0.002 0.000 1.048 219 K CA 2.349 58.639 56.287 0.006 0.000 0.930 219 K CB -0.580 31.925 32.500 0.007 0.000 0.714 219 K HN 0.269 nan 8.250 nan 0.000 0.438 220 D N 0.628 121.029 120.400 0.002 0.000 2.104 220 D HA -0.166 4.473 4.640 -0.000 0.000 0.194 220 D C 1.955 178.253 176.300 -0.003 0.000 0.994 220 D CA 1.962 55.961 54.000 -0.000 0.000 0.830 220 D CB -0.109 40.691 40.800 -0.000 0.000 0.959 220 D HN 0.419 nan 8.370 nan 0.000 0.452 221 A N 0.285 123.102 122.820 -0.005 0.000 1.877 221 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 221 A C 2.316 179.893 177.584 -0.011 0.000 1.186 221 A CA 1.792 53.824 52.037 -0.009 0.000 0.620 221 A CB -0.883 18.110 19.000 -0.011 0.000 0.822 221 A HN 0.452 nan 8.150 nan 0.000 0.443 222 M N -1.077 118.517 119.600 -0.010 0.000 2.082 222 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 222 M C 1.992 178.286 176.300 -0.011 0.000 1.069 222 M CA 2.312 57.605 55.300 -0.012 0.000 1.102 222 M CB -0.156 32.439 32.600 -0.009 0.000 1.336 222 M HN 0.226 nan 8.290 nan 0.000 0.404 223 K N 0.485 120.881 120.400 -0.006 0.000 2.074 223 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 223 K C 1.708 178.305 176.600 -0.006 0.000 1.048 223 K CA 1.325 57.610 56.287 -0.004 0.000 0.926 223 K CB -0.901 31.598 32.500 -0.001 0.000 0.713 223 K HN 0.313 nan 8.250 nan 0.000 0.444 224 L N 0.224 121.442 121.223 -0.008 0.000 2.131 224 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 224 L C 1.591 178.454 176.870 -0.012 0.000 1.092 224 L CA 1.534 56.368 54.840 -0.009 0.000 0.759 224 L CB -0.228 41.826 42.059 -0.009 0.000 0.903 224 L HN 0.146 nan 8.230 nan 0.000 0.435 225 L N -0.984 120.230 121.223 -0.015 0.000 2.240 225 L HA -0.076 4.263 4.340 -0.000 0.000 0.211 225 L C 2.400 179.259 176.870 -0.020 0.000 1.106 225 L CA 1.248 56.077 54.840 -0.019 0.000 0.793 225 L CB -0.724 41.321 42.059 -0.024 0.000 0.927 225 L HN 0.327 nan 8.230 nan 0.000 0.446 226 I N -0.295 120.266 120.570 -0.016 0.000 2.286 226 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 226 I C 1.875 177.986 176.117 -0.011 0.000 1.104 226 I CA 0.998 62.290 61.300 -0.014 0.000 1.397 226 I CB -0.078 37.917 38.000 -0.008 0.000 1.072 226 I HN 0.229 nan 8.210 nan 0.000 0.417 227 E N 0.843 121.038 120.200 -0.009 0.000 2.335 227 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 227 E C 1.337 177.931 176.600 -0.009 0.000 1.077 227 E CA 0.017 56.412 56.400 -0.007 0.000 1.010 227 E CB 0.288 29.985 29.700 -0.005 0.000 1.141 227 E HN 0.456 nan 8.360 nan 0.000 0.452 228 E N -0.647 119.546 120.200 -0.013 0.000 2.502 228 E HA -0.066 4.284 4.350 -0.000 0.000 0.206 228 E C 1.504 178.094 176.600 -0.016 0.000 0.821 228 E CA 0.130 56.521 56.400 -0.014 0.000 1.354 228 E CB 0.226 29.917 29.700 -0.016 0.000 1.336 228 E HN 0.057 nan 8.360 nan 0.000 0.675 229 E N 0.873 121.062 120.200 -0.019 0.000 2.140 229 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 229 E C 1.675 178.264 176.600 -0.019 0.000 0.973 229 E CA 1.313 57.699 56.400 -0.022 0.000 0.829 229 E CB 0.001 29.683 29.700 -0.030 0.000 0.781 229 E HN 0.289 nan 8.360 nan 0.000 0.466 230 A N 1.018 123.829 122.820 -0.015 0.000 1.902 230 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 230 A C 2.433 180.012 177.584 -0.008 0.000 1.181 230 A CA 2.081 54.112 52.037 -0.010 0.000 0.623 230 A CB -1.037 17.961 19.000 -0.005 0.000 0.818 230 A HN 0.364 nan 8.150 nan 0.000 0.443 231 A N -0.395 122.420 122.820 -0.009 0.000 1.877 231 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 231 A C 2.008 179.586 177.584 -0.010 0.000 1.186 231 A CA 1.996 54.028 52.037 -0.009 0.000 0.620 231 A CB -0.418 18.576 19.000 -0.009 0.000 0.822 231 A HN 0.409 nan 8.150 nan 0.000 0.443 232 K N -1.122 119.271 120.400 -0.011 0.000 2.585 232 K HA 0.021 4.341 4.320 -0.000 0.000 0.194 232 K C 1.171 177.765 176.600 -0.011 0.000 1.037 232 K CA 0.512 56.792 56.287 -0.012 0.000 0.964 232 K CB -0.109 32.382 32.500 -0.014 0.000 0.787 232 K HN 0.414 nan 8.250 nan 0.000 0.488 233 L N -0.967 120.250 121.223 -0.010 0.000 2.672 233 L HA 0.233 4.573 4.340 -0.000 0.000 0.236 233 L C -0.414 176.454 176.870 -0.004 0.000 1.092 233 L CA 0.249 55.085 54.840 -0.008 0.000 0.887 233 L CB 0.888 42.942 42.059 -0.009 0.000 1.168 233 L HN -0.271 nan 8.230 nan 0.000 0.502 234 V N 2.013 121.925 119.914 -0.004 0.000 2.509 234 V HA 0.234 4.354 4.120 -0.000 0.000 0.284 234 V C -0.202 175.889 176.094 -0.004 0.000 1.047 234 V CA -0.470 61.828 62.300 -0.002 0.000 0.952 234 V CB 1.255 33.076 31.823 -0.003 0.000 0.988 234 V HN 0.582 nan 8.190 nan 0.000 0.469 235 N N 5.397 124.096 118.700 -0.003 0.000 2.609 235 N HA 0.317 5.056 4.740 -0.000 0.000 0.234 235 N C -2.046 173.460 175.510 -0.006 0.000 1.001 235 N CA -1.596 51.452 53.050 -0.004 0.000 0.926 235 N CB 1.578 40.065 38.487 -0.001 0.000 1.130 235 N HN 0.371 nan 8.380 nan 0.000 0.510 236 P HA -0.205 nan 4.420 nan 0.000 0.222 236 P C 0.449 177.738 177.300 -0.019 0.000 1.142 236 P CA 1.241 64.329 63.100 -0.020 0.000 0.788 236 P CB 0.464 32.150 31.700 -0.024 0.000 0.767 237 E N 0.828 121.022 120.200 -0.011 0.000 2.033 237 E HA -0.124 4.226 4.350 -0.000 0.000 0.189 237 E C 1.910 178.510 176.600 -0.000 0.000 0.979 237 E CA 1.134 57.531 56.400 -0.006 0.000 0.802 237 E CB -0.580 29.119 29.700 -0.002 0.000 0.763 237 E HN 0.330 nan 8.360 nan 0.000 0.449 238 E N 1.017 121.218 120.200 0.002 0.000 2.268 238 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 238 E C 1.880 178.485 176.600 0.009 0.000 0.995 238 E CA 0.152 56.557 56.400 0.007 0.000 0.836 238 E CB -0.135 29.570 29.700 0.008 0.000 0.763 238 E HN 0.029 nan 8.360 nan 0.000 0.491 239 L N 0.968 122.192 121.223 0.002 0.000 2.072 239 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 239 L C 2.075 178.945 176.870 0.001 0.000 1.079 239 L CA 1.693 56.534 54.840 0.001 0.000 0.752 239 L CB -0.213 41.840 42.059 -0.009 0.000 0.906 239 L HN -0.032 nan 8.230 nan 0.000 0.436 240 K N -0.821 119.573 120.400 -0.010 0.000 2.057 240 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 240 K C 2.090 178.708 176.600 0.030 0.000 1.050 240 K CA 1.639 57.922 56.287 -0.007 0.000 0.935 240 K CB -0.158 32.328 32.500 -0.023 0.000 0.715 240 K HN 0.470 nan 8.250 nan 0.000 0.439 241 Q N 0.168 119.983 119.800 0.024 0.000 2.369 241 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 241 Q C 1.059 177.078 176.000 0.031 0.000 0.963 241 Q CA 0.961 56.782 55.803 0.029 0.000 0.894 241 Q CB 0.154 28.904 28.738 0.021 0.000 0.965 241 Q HN 0.284 nan 8.270 nan 0.000 0.475 242 D N 0.403 120.822 120.400 0.031 0.000 2.077 242 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 242 D C 1.680 178.009 176.300 0.048 0.000 0.989 242 D CA 1.738 55.760 54.000 0.036 0.000 0.831 242 D CB -0.178 40.641 40.800 0.033 0.000 0.979 242 D HN 0.355 nan 8.370 nan 0.000 0.449 243 A N 0.438 123.291 122.820 0.055 0.000 1.978 243 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 243 A C 2.500 180.119 177.584 0.058 0.000 1.170 243 A CA 1.031 53.108 52.037 0.067 0.000 0.636 243 A CB -0.739 18.314 19.000 0.089 0.000 0.810 243 A HN 0.333 nan 8.150 nan 0.000 0.448 244 I N 0.006 120.608 120.570 0.053 0.000 2.226 244 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 244 I C 1.749 177.873 176.117 0.012 0.000 1.100 244 I CA 1.499 62.821 61.300 0.036 0.000 1.374 244 I CB -0.547 37.476 38.000 0.038 0.000 1.057 244 I HN 0.298 nan 8.210 nan 0.000 0.413 245 D N 1.363 121.769 120.400 0.011 0.000 2.117 245 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 245 D C 2.230 178.501 176.300 -0.049 0.000 0.987 245 D CA 1.509 55.498 54.000 -0.017 0.000 0.829 245 D CB -0.313 40.489 40.800 0.002 0.000 0.961 245 D HN 0.346 nan 8.370 nan 0.000 0.460 246 A N 1.076 123.905 122.820 0.016 0.000 1.851 246 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 246 A C 2.605 180.190 177.584 0.002 0.000 1.195 246 A CA 1.883 53.962 52.037 0.069 0.000 0.622 246 A CB -1.015 18.060 19.000 0.126 0.000 0.831 246 A HN 0.135 nan 8.150 nan 0.000 0.444 247 V N 0.265 120.187 119.914 0.013 0.000 2.278 247 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 247 V C 2.432 178.507 176.094 -0.031 0.000 1.062 247 V CA 2.514 64.812 62.300 -0.004 0.000 1.038 247 V CB -1.017 30.805 31.823 -0.002 0.000 0.646 247 V HN 0.645 nan 8.190 nan 0.000 0.447 248 E N -0.431 119.742 120.200 -0.044 0.000 2.107 248 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 248 E C 2.312 178.856 176.600 -0.094 0.000 0.982 248 E CA 1.172 57.549 56.400 -0.039 0.000 0.809 248 E CB -0.075 29.608 29.700 -0.027 0.000 0.756 248 E HN 0.723 nan 8.360 nan 0.000 0.459 249 Q N -0.745 118.896 119.800 -0.265 0.000 2.339 249 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 249 Q C 1.125 176.754 176.000 -0.618 0.000 0.925 249 Q CA 0.701 56.194 55.803 -0.517 0.000 0.898 249 Q CB 0.468 28.732 28.738 -0.790 0.000 1.013 249 Q HN 0.403 nan 8.270 nan 0.000 0.504 250 H N -1.020 118.074 119.070 0.039 0.000 3.360 250 H HA 0.198 4.754 4.556 -0.000 0.000 0.262 250 H C 0.710 176.056 175.328 0.030 0.000 1.149 250 H CA 0.288 56.362 56.048 0.043 0.000 1.181 250 H CB 0.089 29.878 29.762 0.044 0.000 1.564 250 H HN 0.121 nan 8.280 nan 0.000 0.565 251 G N 2.238 111.074 108.800 0.060 0.000 2.238 251 G HA2 0.134 4.094 3.960 -0.000 0.000 0.234 251 G HA3 0.134 4.094 3.960 -0.000 0.000 0.234 251 G C -0.072 174.798 174.900 -0.050 0.000 1.181 251 G CA 0.149 45.247 45.100 -0.004 0.000 0.871 251 G HN 0.263 nan 8.290 nan 0.000 0.490 252 I N 1.855 122.383 120.570 -0.069 0.000 2.478 252 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 252 I C -0.497 175.434 176.117 -0.310 0.000 1.042 252 I CA -0.795 60.448 61.300 -0.095 0.000 1.067 252 I CB 2.376 40.480 38.000 0.175 0.000 1.233 252 I HN 0.132 nan 8.210 nan 0.000 0.431 253 V N 6.707 126.333 119.914 -0.481 0.000 2.384 253 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 253 V C -0.675 175.286 176.094 -0.222 0.000 1.020 253 V CA -0.616 61.390 62.300 -0.491 0.000 0.850 253 V CB 1.748 33.141 31.823 -0.718 0.000 0.987 253 V HN 0.442 nan 8.190 nan 0.000 0.436 254 F N 6.531 126.281 119.950 -0.332 0.000 2.385 254 F HA 0.625 5.152 4.527 -0.000 0.000 0.360 254 F C -0.033 175.771 175.800 0.006 0.000 1.122 254 F CA -0.589 57.370 58.000 -0.068 0.000 1.090 254 F CB 0.826 39.857 39.000 0.052 0.000 1.150 254 F HN 0.361 nan 8.300 nan 0.000 0.472 255 I N 5.807 126.201 120.570 -0.294 0.000 2.337 255 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 255 I C -0.448 175.524 176.117 -0.242 0.000 1.041 255 I CA -0.659 60.574 61.300 -0.113 0.000 1.199 255 I CB 0.725 38.726 38.000 0.002 0.000 1.370 255 I HN 0.482 nan 8.210 nan 0.000 0.470 256 D N 4.682 125.074 120.400 -0.013 0.000 2.329 256 D HA 0.131 4.771 4.640 -0.000 0.000 0.246 256 D C 0.617 176.938 176.300 0.034 0.000 1.111 256 D CA 0.397 54.442 54.000 0.075 0.000 0.941 256 D CB 0.839 41.816 40.800 0.295 0.000 1.169 256 D HN 0.577 nan 8.370 nan 0.000 0.441 257 E N 0.084 120.291 120.200 0.011 0.000 3.286 257 E HA -0.270 4.080 4.350 -0.000 0.000 0.292 257 E C 1.143 177.696 176.600 -0.077 0.000 0.928 257 E CA 0.071 56.447 56.400 -0.040 0.000 0.982 257 E CB -1.045 28.647 29.700 -0.013 0.000 1.500 257 E HN 0.463 nan 8.360 nan 0.000 0.441 258 I N 1.733 122.265 120.570 -0.064 0.000 2.399 258 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 258 I C 1.993 178.025 176.117 -0.142 0.000 1.146 258 I CA 2.363 63.640 61.300 -0.038 0.000 1.412 258 I CB -0.027 38.001 38.000 0.046 0.000 1.076 258 I HN 0.279 nan 8.210 nan 0.000 0.432 259 D N -0.167 119.982 120.400 -0.417 0.000 2.317 259 D HA -0.171 4.469 4.640 -0.000 0.000 0.211 259 D C 1.314 177.414 176.300 -0.333 0.000 0.966 259 D CA 0.721 54.293 54.000 -0.714 0.000 0.876 259 D CB -0.499 39.386 40.800 -1.524 0.000 0.927 259 D HN 0.299 nan 8.370 nan 0.000 0.519 260 K N 0.353 120.632 120.400 -0.202 0.000 2.522 260 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 260 K C 0.879 177.443 176.600 -0.059 0.000 1.026 260 K CA -0.039 56.181 56.287 -0.111 0.000 1.119 260 K CB 0.708 33.162 32.500 -0.077 0.000 0.856 260 K HN 0.362 nan 8.250 nan 0.000 0.513 261 I N -0.137 120.399 120.570 -0.056 0.000 3.658 261 I HA 0.019 4.189 4.170 -0.000 0.000 0.328 261 I C 0.741 176.853 176.117 -0.008 0.000 1.567 261 I CA -0.218 61.074 61.300 -0.013 0.000 1.078 261 I CB 0.374 38.381 38.000 0.012 0.000 1.267 261 I HN 0.036 nan 8.210 nan 0.000 0.495 262 C N 0.645 119.934 119.300 -0.019 0.000 5.774 262 C HA 0.296 4.756 4.460 -0.000 0.000 0.176 262 C C 1.630 176.626 174.990 0.010 0.000 2.041 262 C CA 0.395 59.418 59.018 0.008 0.000 1.541 262 C CB 0.320 28.074 27.740 0.024 0.000 1.977 262 C HN 0.391 nan 8.230 nan 0.000 0.371 263 K N -1.518 118.888 120.400 0.011 0.000 1.801 263 K HA 0.444 4.764 4.320 -0.000 0.000 0.309 263 K C -1.144 175.460 176.600 0.008 0.000 0.932 263 K CA -0.501 55.792 56.287 0.010 0.000 0.487 263 K CB 0.434 32.943 32.500 0.015 0.000 3.409 263 K HN 0.412 nan 8.250 nan 0.000 1.215 264 R N -0.546 119.961 120.500 0.011 0.000 1.229 264 R HA -0.107 4.233 4.340 -0.000 0.000 0.432 264 R C 0.078 176.383 176.300 0.007 0.000 1.340 264 R CA 0.471 56.577 56.100 0.010 0.000 0.868 264 R CB -1.136 29.168 30.300 0.006 0.000 2.836 264 R HN 0.824 nan 8.270 nan 0.000 0.534 265 G N 3.120 111.924 108.800 0.007 0.000 2.959 265 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 265 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 265 G C 0.892 175.795 174.900 0.005 0.000 1.176 265 G CA 0.611 45.715 45.100 0.006 0.000 0.860 265 G HN 0.732 nan 8.290 nan 0.000 0.507 266 E N -0.124 120.079 120.200 0.005 0.000 2.082 266 E HA -0.189 4.161 4.350 -0.000 0.000 0.215 266 E C 0.723 177.326 176.600 0.005 0.000 1.048 266 E CA 1.480 57.883 56.400 0.005 0.000 0.869 266 E CB -0.080 29.623 29.700 0.004 0.000 0.773 266 E HN 0.347 nan 8.360 nan 0.000 0.466 267 S N -2.462 113.241 115.700 0.006 0.000 2.558 267 S HA 0.187 4.657 4.470 -0.000 0.000 0.277 267 S C 0.137 174.740 174.600 0.004 0.000 1.143 267 S CA 0.099 58.303 58.200 0.006 0.000 0.865 267 S CB 1.276 64.481 63.200 0.009 0.000 1.102 267 S HN 0.191 nan 8.310 nan 0.000 0.454 268 S N 2.959 118.661 115.700 0.002 0.000 2.351 268 S HA -0.024 4.446 4.470 -0.000 0.000 0.220 268 S C 2.040 176.638 174.600 -0.003 0.000 1.035 268 S CA 2.650 60.849 58.200 -0.001 0.000 1.031 268 S CB -1.309 61.889 63.200 -0.003 0.000 0.928 268 S HN 1.114 nan 8.310 nan 0.000 0.433 269 G N 2.680 111.479 108.800 -0.002 0.000 2.529 269 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 269 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 269 G C -0.307 174.591 174.900 -0.003 0.000 1.177 269 G CA 1.187 46.284 45.100 -0.006 0.000 0.773 269 G HN 0.595 nan 8.290 nan 0.000 0.573 270 P HA -0.060 nan 4.420 nan 0.000 0.216 270 P C 0.851 178.156 177.300 0.009 0.000 1.153 270 P CA 1.445 64.555 63.100 0.016 0.000 0.848 270 P CB -0.012 31.700 31.700 0.020 0.000 0.787 271 D N -0.142 120.260 120.400 0.004 0.000 2.144 271 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 271 D C 2.193 178.493 176.300 -0.001 0.000 0.978 271 D CA 0.841 54.843 54.000 0.002 0.000 0.833 271 D CB -0.579 40.222 40.800 0.002 0.000 0.961 271 D HN 0.005 nan 8.370 nan 0.000 0.470 272 V N 1.786 121.696 119.914 -0.006 0.000 2.287 272 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 272 V C 2.704 178.790 176.094 -0.013 0.000 1.053 272 V CA 2.177 64.469 62.300 -0.012 0.000 1.027 272 V CB -0.639 31.172 31.823 -0.019 0.000 0.646 272 V HN 0.257 nan 8.190 nan 0.000 0.447 273 S N 0.141 115.833 115.700 -0.013 0.000 2.356 273 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 273 S C 1.997 176.604 174.600 0.012 0.000 1.032 273 S CA 1.365 59.560 58.200 -0.008 0.000 1.005 273 S CB -0.507 62.686 63.200 -0.012 0.000 0.867 273 S HN 0.526 nan 8.310 nan 0.000 0.449 274 R N 1.499 122.008 120.500 0.015 0.000 2.113 274 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 274 R C 2.565 178.874 176.300 0.015 0.000 1.129 274 R CA 1.869 57.980 56.100 0.020 0.000 0.915 274 R CB -0.522 29.784 30.300 0.011 0.000 0.837 274 R HN 0.526 nan 8.270 nan 0.000 0.430 275 E N -0.280 119.923 120.200 0.005 0.000 2.273 275 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 275 E C 1.947 178.542 176.600 -0.009 0.000 1.002 275 E CA 1.147 57.546 56.400 -0.002 0.000 0.828 275 E CB -0.214 29.483 29.700 -0.005 0.000 0.747 275 E HN 0.576 nan 8.360 nan 0.000 0.491 276 G N 1.163 109.960 108.800 -0.005 0.000 2.418 276 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 276 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 276 G C 1.778 176.670 174.900 -0.014 0.000 1.158 276 G CA 0.716 45.809 45.100 -0.011 0.000 0.771 276 G HN 0.176 nan 8.290 nan 0.000 0.545 277 V N 0.406 120.326 119.914 0.010 0.000 2.515 277 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 277 V C 2.800 178.867 176.094 -0.045 0.000 1.058 277 V CA 1.923 64.227 62.300 0.005 0.000 1.064 277 V CB -0.593 31.292 31.823 0.104 0.000 0.675 277 V HN 0.402 nan 8.190 nan 0.000 0.461 278 Q N -0.247 119.537 119.800 -0.028 0.000 2.016 278 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 278 Q C 2.553 178.511 176.000 -0.071 0.000 0.978 278 Q CA 1.538 57.313 55.803 -0.046 0.000 0.833 278 Q CB -0.245 28.477 28.738 -0.026 0.000 0.895 278 Q HN 0.366 nan 8.270 nan 0.000 0.427 279 R N 1.285 121.751 120.500 -0.057 0.000 2.094 279 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 279 R C 1.504 177.754 176.300 -0.084 0.000 1.137 279 R CA 1.857 57.919 56.100 -0.062 0.000 0.943 279 R CB -0.564 29.708 30.300 -0.047 0.000 0.850 279 R HN 0.299 nan 8.270 nan 0.000 0.433 280 D N -0.503 119.842 120.400 -0.093 0.000 2.350 280 D HA -0.108 4.531 4.640 -0.000 0.000 0.216 280 D C 1.320 177.521 176.300 -0.164 0.000 0.968 280 D CA 0.545 54.472 54.000 -0.121 0.000 0.894 280 D CB 0.054 40.776 40.800 -0.130 0.000 0.909 280 D HN 0.108 nan 8.370 nan 0.000 0.520 281 L N -0.009 121.114 121.223 -0.166 0.000 2.307 281 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 281 L C 1.865 178.608 176.870 -0.211 0.000 1.099 281 L CA 0.562 55.281 54.840 -0.200 0.000 0.816 281 L CB -0.414 41.536 42.059 -0.182 0.000 0.952 281 L HN -0.077 nan 8.230 nan 0.000 0.455 282 L N 0.837 121.961 121.223 -0.165 0.000 1.963 282 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 282 L C -0.300 176.472 176.870 -0.162 0.000 1.076 282 L CA 2.614 57.359 54.840 -0.158 0.000 0.772 282 L CB -2.145 39.848 42.059 -0.111 0.000 0.892 282 L HN 0.201 nan 8.230 nan 0.000 0.435 283 P HA -0.231 nan 4.420 nan 0.000 0.216 283 P C 2.087 179.315 177.300 -0.120 0.000 1.157 283 P CA 1.832 64.868 63.100 -0.106 0.000 0.880 283 P CB -0.106 31.544 31.700 -0.083 0.000 0.791 284 L N -1.099 120.040 121.223 -0.139 0.000 2.079 284 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 284 L C 2.699 179.422 176.870 -0.245 0.000 1.081 284 L CA 1.406 56.181 54.840 -0.109 0.000 0.752 284 L CB -0.956 41.059 42.059 -0.073 0.000 0.896 284 L HN -0.116 nan 8.230 nan 0.000 0.433 285 V N -0.902 118.746 119.914 -0.444 0.000 2.725 285 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 285 V C 2.111 178.042 176.094 -0.272 0.000 1.058 285 V CA 1.119 63.083 62.300 -0.559 0.000 1.080 285 V CB -0.027 31.427 31.823 -0.615 0.000 0.713 285 V HN 0.374 nan 8.190 nan 0.000 0.465 286 E N -0.075 120.009 120.200 -0.194 0.000 2.442 286 E HA 0.281 4.631 4.350 -0.000 0.000 0.195 286 E C 0.828 177.362 176.600 -0.109 0.000 1.030 286 E CA 0.531 56.852 56.400 -0.131 0.000 0.869 286 E CB 0.419 30.056 29.700 -0.106 0.000 0.857 286 E HN 0.587 nan 8.360 nan 0.000 0.505 287 G N 0.911 109.647 108.800 -0.105 0.000 3.373 287 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.685 287 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.685 287 G C -0.347 174.519 174.900 -0.057 0.000 1.166 287 G CA -0.531 44.518 45.100 -0.084 0.000 1.063 287 G HN 0.307 nan 8.290 nan 0.000 0.481 288 C N -0.148 119.129 119.300 -0.038 0.000 3.275 288 C HA 0.983 5.443 4.460 -0.000 0.000 0.373 288 C C 0.229 175.212 174.990 -0.012 0.000 1.934 288 C CA -0.141 58.861 59.018 -0.027 0.000 1.228 288 C CB 1.588 29.307 27.740 -0.036 0.000 2.317 288 C HN 1.341 nan 8.230 nan 0.000 0.437 289 T N 1.297 115.845 114.554 -0.010 0.000 2.812 289 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 289 T C -0.657 174.039 174.700 -0.007 0.000 0.990 289 T CA -0.257 61.841 62.100 -0.004 0.000 0.960 289 T CB 1.336 70.204 68.868 0.000 0.000 0.948 289 T HN 0.780 nan 8.240 nan 0.000 0.438 290 V N 2.151 122.061 119.914 -0.006 0.000 2.581 290 V HA 0.565 4.685 4.120 -0.000 0.000 0.303 290 V C 0.403 176.490 176.094 -0.011 0.000 1.041 290 V CA -0.917 61.376 62.300 -0.011 0.000 0.907 290 V CB 2.048 33.863 31.823 -0.013 0.000 0.994 290 V HN 0.894 nan 8.190 nan 0.000 0.442 291 S N 2.543 118.235 115.700 -0.013 0.000 2.422 291 S HA 0.379 4.849 4.470 -0.000 0.000 0.283 291 S C 0.031 174.618 174.600 -0.023 0.000 1.163 291 S CA -0.172 58.022 58.200 -0.011 0.000 1.054 291 S CB -0.010 63.186 63.200 -0.007 0.000 0.967 291 S HN 0.848 nan 8.310 nan 0.000 0.499 292 T N 4.670 119.208 114.554 -0.027 0.000 2.855 292 T HA 0.283 4.632 4.350 -0.000 0.000 0.281 292 T C 1.225 175.896 174.700 -0.050 0.000 1.007 292 T CA -0.758 61.303 62.100 -0.065 0.000 1.009 292 T CB 1.516 70.330 68.868 -0.089 0.000 0.983 292 T HN 0.708 nan 8.240 nan 0.000 0.455 293 K N 1.445 121.784 120.400 -0.102 0.000 2.366 293 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 293 K C 0.621 177.360 176.600 0.231 0.000 1.045 293 K CA 1.720 58.012 56.287 0.009 0.000 0.934 293 K CB -0.064 32.409 32.500 -0.044 0.000 0.746 293 K HN 0.745 nan 8.250 nan 0.000 0.470 294 H N -1.810 117.265 119.070 0.009 0.000 2.785 294 H HA 0.296 4.851 4.556 -0.000 0.000 0.268 294 H C 0.420 175.752 175.328 0.008 0.000 1.153 294 H CA -0.639 55.415 56.048 0.009 0.000 1.111 294 H CB 1.234 31.002 29.762 0.010 0.000 1.633 294 H HN 0.345 nan 8.280 nan 0.000 0.576 295 G N 0.841 109.700 108.800 0.098 0.000 2.346 295 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.294 295 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.294 295 G C -1.423 173.492 174.900 0.026 0.000 1.294 295 G CA -1.048 44.086 45.100 0.057 0.000 0.962 295 G HN 0.003 nan 8.290 nan 0.000 0.508 296 M N 0.360 119.973 119.600 0.021 0.000 2.336 296 M HA 0.629 5.109 4.480 -0.000 0.000 0.342 296 M C -0.406 175.899 176.300 0.010 0.000 1.128 296 M CA -0.898 54.408 55.300 0.010 0.000 1.016 296 M CB 1.879 34.485 32.600 0.011 0.000 1.665 296 M HN 0.362 nan 8.290 nan 0.000 0.445 297 V N 2.890 122.807 119.914 0.004 0.000 2.628 297 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 297 V C -0.100 176.000 176.094 0.009 0.000 1.045 297 V CA -1.014 61.289 62.300 0.005 0.000 0.905 297 V CB 2.280 34.103 31.823 -0.001 0.000 0.997 297 V HN 0.695 nan 8.190 nan 0.000 0.436 298 K N 2.465 122.875 120.400 0.016 0.000 2.299 298 K HA 0.230 4.550 4.320 -0.000 0.000 0.268 298 K C 1.190 177.809 176.600 0.032 0.000 1.075 298 K CA 0.021 56.322 56.287 0.022 0.000 0.936 298 K CB 1.433 33.952 32.500 0.033 0.000 1.228 298 K HN 0.973 nan 8.250 nan 0.000 0.454 299 T N -1.079 113.494 114.554 0.031 0.000 2.929 299 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 299 T C 0.927 175.657 174.700 0.049 0.000 1.085 299 T CA 1.276 63.416 62.100 0.067 0.000 1.125 299 T CB -0.117 68.813 68.868 0.103 0.000 0.874 299 T HN 0.399 nan 8.240 nan 0.000 0.494 300 D N 1.383 121.766 120.400 -0.028 0.000 2.407 300 D HA -0.183 4.456 4.640 -0.000 0.000 0.197 300 D C 1.149 177.177 176.300 -0.454 0.000 1.024 300 D CA 1.659 55.540 54.000 -0.199 0.000 0.924 300 D CB -0.342 40.332 40.800 -0.211 0.000 0.888 300 D HN 0.730 nan 8.370 nan 0.000 0.456 301 H N -1.914 117.161 119.070 0.008 0.000 3.078 301 H HA 0.360 4.916 4.556 -0.000 0.000 0.263 301 H C 0.100 175.443 175.328 0.025 0.000 1.177 301 H CA -0.467 55.586 56.048 0.007 0.000 1.128 301 H CB 0.573 30.312 29.762 -0.039 0.000 1.623 301 H HN 0.038 nan 8.280 nan 0.000 0.592 302 I N 1.695 122.322 120.570 0.094 0.000 2.692 302 I HA -0.045 4.124 4.170 -0.000 0.000 0.284 302 I C -0.079 176.049 176.117 0.018 0.000 1.159 302 I CA -0.398 60.900 61.300 -0.004 0.000 1.423 302 I CB 0.633 38.565 38.000 -0.115 0.000 1.380 302 I HN 0.069 nan 8.210 nan 0.000 0.580 303 L N 7.314 128.503 121.223 -0.057 0.000 2.350 303 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 303 L C -1.153 175.633 176.870 -0.141 0.000 1.099 303 L CA 0.328 55.187 54.840 0.031 0.000 0.808 303 L CB 0.615 42.717 42.059 0.072 0.000 1.149 303 L HN 0.226 nan 8.230 nan 0.000 0.442 304 F N 5.400 125.366 119.950 0.027 0.000 2.493 304 F HA 0.542 5.069 4.527 -0.000 0.000 0.329 304 F C -0.135 175.671 175.800 0.010 0.000 1.126 304 F CA -0.413 57.590 58.000 0.005 0.000 0.937 304 F CB 1.508 40.491 39.000 -0.029 0.000 1.146 304 F HN 0.237 nan 8.300 nan 0.000 0.442 305 I N 3.725 124.379 120.570 0.139 0.000 2.390 305 I HA 0.490 4.660 4.170 -0.000 0.000 0.283 305 I C -0.226 175.795 176.117 -0.159 0.000 1.016 305 I CA -0.669 60.670 61.300 0.064 0.000 1.151 305 I CB 1.175 39.289 38.000 0.189 0.000 1.293 305 I HN 0.647 nan 8.210 nan 0.000 0.458 306 A N 4.567 127.333 122.820 -0.090 0.000 2.327 306 A HA 0.686 5.005 4.320 -0.000 0.000 0.283 306 A C -0.027 177.445 177.584 -0.187 0.000 1.127 306 A CA -0.307 51.639 52.037 -0.153 0.000 0.810 306 A CB 1.104 20.096 19.000 -0.013 0.000 1.066 306 A HN 0.618 nan 8.150 nan 0.000 0.492 307 S N 1.037 116.585 115.700 -0.252 0.000 2.532 307 S HA 0.771 5.241 4.470 -0.000 0.000 0.299 307 S C -0.342 174.307 174.600 0.081 0.000 1.105 307 S CA 0.142 58.304 58.200 -0.063 0.000 1.018 307 S CB 1.305 64.455 63.200 -0.083 0.000 1.021 307 S HN 1.811 nan 8.310 nan 0.000 0.483 308 G N 1.695 110.646 108.800 0.252 0.000 2.731 308 G HA2 0.630 4.590 3.960 -0.000 0.000 0.298 308 G HA3 0.630 4.590 3.960 -0.000 0.000 0.298 308 G C 0.547 175.610 174.900 0.272 0.000 1.424 308 G CA -0.155 45.030 45.100 0.141 0.000 1.029 308 G HN 1.053 nan 8.290 nan 0.000 0.518 309 A N 1.613 124.467 122.820 0.056 0.000 1.877 309 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 309 A C 1.314 179.055 177.584 0.262 0.000 1.186 309 A CA 1.617 53.728 52.037 0.123 0.000 0.620 309 A CB -0.772 18.246 19.000 0.031 0.000 0.822 309 A HN 1.509 nan 8.150 nan 0.000 0.443 310 F N -1.634 118.329 119.950 0.023 0.000 3.074 310 F HA -0.279 4.248 4.527 -0.000 0.000 0.289 310 F C 1.534 177.344 175.800 0.016 0.000 0.863 310 F CA 0.768 58.779 58.000 0.017 0.000 1.121 310 F CB -1.829 37.180 39.000 0.015 0.000 1.169 310 F HN 0.320 nan 8.300 nan 0.000 0.570 311 Q N -0.197 119.667 119.800 0.107 0.000 2.016 311 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 311 Q C 2.247 178.281 176.000 0.057 0.000 0.978 311 Q CA 1.888 57.737 55.803 0.076 0.000 0.833 311 Q CB -0.106 28.659 28.738 0.045 0.000 0.895 311 Q HN 0.550 nan 8.270 nan 0.000 0.427 312 I N 0.202 120.785 120.570 0.023 0.000 2.286 312 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 312 I C 0.978 177.118 176.117 0.038 0.000 1.104 312 I CA 0.659 61.969 61.300 0.017 0.000 1.397 312 I CB -0.314 37.681 38.000 -0.008 0.000 1.072 312 I HN -0.018 nan 8.210 nan 0.000 0.417 313 A N -0.274 122.577 122.820 0.051 0.000 2.423 313 A HA 0.721 5.041 4.320 -0.000 0.000 0.304 313 A C -0.290 177.478 177.584 0.307 0.000 1.104 313 A CA -0.668 51.431 52.037 0.103 0.000 0.757 313 A CB 1.316 20.332 19.000 0.026 0.000 1.313 313 A HN 0.029 nan 8.150 nan 0.000 0.423 314 K N 0.792 121.380 120.400 0.313 0.000 2.281 314 K HA 0.429 4.749 4.320 -0.000 0.000 0.242 314 K C -2.229 174.515 176.600 0.239 0.000 0.971 314 K CA -1.814 54.652 56.287 0.298 0.000 0.834 314 K CB 1.914 34.476 32.500 0.103 0.000 1.181 314 K HN 0.234 nan 8.250 nan 0.000 0.435 315 P HA -0.177 nan 4.420 nan 0.000 0.221 315 P C 0.940 178.214 177.300 -0.044 0.000 1.145 315 P CA 1.167 64.118 63.100 -0.249 0.000 0.795 315 P CB 0.195 31.582 31.700 -0.521 0.000 0.775 316 S N -1.669 114.016 115.700 -0.024 0.000 2.481 316 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 316 S C 1.491 176.107 174.600 0.026 0.000 0.996 316 S CA 0.928 59.125 58.200 -0.005 0.000 0.942 316 S CB -0.882 62.314 63.200 -0.007 0.000 0.768 316 S HN 0.088 nan 8.310 nan 0.000 0.520 317 D N 0.817 121.255 120.400 0.064 0.000 2.347 317 D HA 0.194 4.834 4.640 -0.000 0.000 0.215 317 D C 0.451 176.790 176.300 0.065 0.000 0.976 317 D CA 0.053 54.092 54.000 0.066 0.000 0.884 317 D CB -0.257 40.596 40.800 0.088 0.000 0.915 317 D HN 0.294 nan 8.370 nan 0.000 0.526 318 L N 1.518 122.789 121.223 0.081 0.000 2.482 318 L HA 0.094 4.434 4.340 -0.000 0.000 0.273 318 L C 0.615 177.500 176.870 0.025 0.000 1.228 318 L CA -0.276 54.604 54.840 0.066 0.000 0.827 318 L CB 0.255 42.359 42.059 0.075 0.000 1.099 318 L HN 0.026 nan 8.230 nan 0.000 0.494 319 I N 0.706 121.282 120.570 0.009 0.000 2.588 319 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 319 I C -1.645 174.463 176.117 -0.016 0.000 1.119 319 I CA -1.403 59.893 61.300 -0.006 0.000 1.419 319 I CB 0.253 38.243 38.000 -0.016 0.000 1.394 319 I HN 0.510 nan 8.210 nan 0.000 0.562 320 P HA -0.226 nan 4.420 nan 0.000 0.218 320 P C 0.909 178.190 177.300 -0.031 0.000 1.154 320 P CA 1.797 64.883 63.100 -0.022 0.000 0.872 320 P CB 0.099 31.787 31.700 -0.019 0.000 0.790 321 E N -1.755 118.422 120.200 -0.037 0.000 2.347 321 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 321 E C 1.647 178.209 176.600 -0.063 0.000 1.008 321 E CA 0.454 56.825 56.400 -0.049 0.000 0.852 321 E CB -0.659 29.009 29.700 -0.053 0.000 0.783 321 E HN 0.167 nan 8.360 nan 0.000 0.505 322 L N 0.210 121.398 121.223 -0.058 0.000 2.221 322 L HA 0.036 4.376 4.340 -0.000 0.000 0.202 322 L C 1.830 178.666 176.870 -0.056 0.000 1.074 322 L CA 1.471 56.269 54.840 -0.071 0.000 0.795 322 L CB -0.304 41.719 42.059 -0.059 0.000 0.960 322 L HN -0.004 nan 8.230 nan 0.000 0.458 323 Q N -0.507 119.269 119.800 -0.039 0.000 2.077 323 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 323 Q C 1.897 177.872 176.000 -0.041 0.000 0.989 323 Q CA 1.642 57.423 55.803 -0.037 0.000 0.853 323 Q CB -0.612 28.108 28.738 -0.031 0.000 0.907 323 Q HN 0.649 nan 8.270 nan 0.000 0.418 324 G N 0.035 108.811 108.800 -0.041 0.000 2.559 324 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 324 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 324 G C 1.202 176.075 174.900 -0.046 0.000 1.126 324 G CA 0.184 45.260 45.100 -0.039 0.000 0.778 324 G HN 0.065 nan 8.290 nan 0.000 0.543 325 R N -0.611 119.853 120.500 -0.060 0.000 2.468 325 R HA 0.286 4.626 4.340 -0.000 0.000 0.280 325 R C -0.337 175.928 176.300 -0.059 0.000 0.963 325 R CA -0.228 55.828 56.100 -0.074 0.000 1.083 325 R CB 0.399 30.626 30.300 -0.122 0.000 1.200 325 R HN 0.178 nan 8.270 nan 0.000 0.541 326 L N 2.041 123.239 121.223 -0.042 0.000 2.783 326 L HA 0.293 4.632 4.340 -0.000 0.000 0.265 326 L C -1.555 175.303 176.870 -0.020 0.000 1.398 326 L CA -1.861 52.964 54.840 -0.025 0.000 0.802 326 L CB 1.441 43.482 42.059 -0.031 0.000 1.126 326 L HN -0.142 nan 8.230 nan 0.000 0.529 327 P HA -0.163 nan 4.420 nan 0.000 0.218 327 P C 0.584 177.882 177.300 -0.004 0.000 1.146 327 P CA 1.312 64.408 63.100 -0.007 0.000 0.813 327 P CB 0.832 32.533 31.700 0.002 0.000 0.778 328 I N 0.661 121.234 120.570 0.005 0.000 2.354 328 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 328 I C 0.504 176.618 176.117 -0.004 0.000 0.989 328 I CA -0.823 60.483 61.300 0.008 0.000 1.188 328 I CB 1.258 39.275 38.000 0.028 0.000 1.342 328 I HN -0.249 nan 8.210 nan 0.000 0.457 329 R N 5.566 126.057 120.500 -0.015 0.000 2.534 329 R HA 0.732 5.071 4.340 -0.000 0.000 0.301 329 R C -1.278 175.012 176.300 -0.017 0.000 0.961 329 R CA -0.881 55.197 56.100 -0.036 0.000 0.871 329 R CB 2.421 32.680 30.300 -0.069 0.000 1.170 329 R HN 0.381 nan 8.270 nan 0.000 0.446 330 V N 1.468 121.378 119.914 -0.007 0.000 2.932 330 V HA 0.320 4.439 4.120 -0.000 0.000 0.307 330 V C -0.854 175.254 176.094 0.023 0.000 1.147 330 V CA -0.722 61.586 62.300 0.014 0.000 0.951 330 V CB 2.521 34.365 31.823 0.036 0.000 1.031 330 V HN 0.825 nan 8.190 nan 0.000 0.426 331 E N 4.073 124.289 120.200 0.026 0.000 2.214 331 E HA 0.655 5.005 4.350 -0.000 0.000 0.274 331 E C -1.776 174.857 176.600 0.055 0.000 0.977 331 E CA -0.677 55.746 56.400 0.039 0.000 0.827 331 E CB 1.754 31.470 29.700 0.028 0.000 1.130 331 E HN 0.559 nan 8.360 nan 0.000 0.394 332 L N 3.125 124.391 121.223 0.072 0.000 2.346 332 L HA 0.334 4.673 4.340 -0.000 0.000 0.276 332 L C -0.431 176.484 176.870 0.075 0.000 1.006 332 L CA -0.611 54.275 54.840 0.077 0.000 0.817 332 L CB 1.837 43.954 42.059 0.096 0.000 1.272 332 L HN 0.555 nan 8.230 nan 0.000 0.421 333 Q N 1.241 121.082 119.800 0.068 0.000 2.260 333 Q HA 0.717 5.057 4.340 -0.000 0.000 0.242 333 Q C -0.228 175.819 176.000 0.078 0.000 0.932 333 Q CA -0.305 55.537 55.803 0.065 0.000 0.891 333 Q CB 1.544 30.313 28.738 0.052 0.000 1.222 333 Q HN 0.714 nan 8.270 nan 0.000 0.453 334 A N 2.156 125.021 122.820 0.074 0.000 2.462 334 A HA 0.300 4.619 4.320 -0.000 0.000 0.243 334 A C -0.528 177.106 177.584 0.083 0.000 1.076 334 A CA -0.261 51.828 52.037 0.086 0.000 0.773 334 A CB -0.053 18.992 19.000 0.076 0.000 1.010 334 A HN 0.706 nan 8.150 nan 0.000 0.493 335 L N 1.452 122.743 121.223 0.114 0.000 2.453 335 L HA 0.417 4.757 4.340 -0.000 0.000 0.261 335 L C 1.165 177.996 176.870 -0.065 0.000 1.179 335 L CA -0.287 54.606 54.840 0.089 0.000 0.813 335 L CB 1.052 43.285 42.059 0.290 0.000 1.110 335 L HN 0.923 nan 8.230 nan 0.000 0.466 336 T N -3.384 111.096 114.554 -0.124 0.000 2.950 336 T HA 0.237 4.587 4.350 -0.000 0.000 0.288 336 T C 0.986 175.446 174.700 -0.399 0.000 1.035 336 T CA -0.549 61.417 62.100 -0.224 0.000 1.028 336 T CB 1.521 70.305 68.868 -0.140 0.000 1.109 336 T HN 0.600 nan 8.240 nan 0.000 0.514 337 T N 0.970 115.241 114.554 -0.472 0.000 2.737 337 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 337 T C 2.209 176.817 174.700 -0.152 0.000 1.040 337 T CA 1.864 63.724 62.100 -0.399 0.000 1.142 337 T CB -0.678 67.936 68.868 -0.423 0.000 0.861 337 T HN 0.768 nan 8.240 nan 0.000 0.456 338 S N 1.431 117.047 115.700 -0.139 0.000 2.353 338 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 338 S C 1.807 176.415 174.600 0.014 0.000 1.035 338 S CA 1.669 59.837 58.200 -0.054 0.000 1.025 338 S CB -0.674 62.489 63.200 -0.061 0.000 0.902 338 S HN 0.381 nan 8.310 nan 0.000 0.440 339 D N 0.518 120.931 120.400 0.022 0.000 2.116 339 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 339 D C 1.717 178.172 176.300 0.259 0.000 0.998 339 D CA 1.141 55.211 54.000 0.116 0.000 0.836 339 D CB -0.536 40.339 40.800 0.125 0.000 0.951 339 D HN 0.407 nan 8.370 nan 0.000 0.449 340 F N 1.685 121.637 119.950 0.003 0.000 2.069 340 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 340 F C 2.399 178.175 175.800 -0.040 0.000 1.113 340 F CA 0.832 58.827 58.000 -0.008 0.000 1.214 340 F CB -1.070 37.941 39.000 0.019 0.000 0.978 340 F HN 0.084 nan 8.300 nan 0.000 0.474 341 E N -0.056 120.244 120.200 0.167 0.000 2.070 341 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 341 E C 2.268 178.878 176.600 0.017 0.000 1.004 341 E CA 1.643 58.075 56.400 0.052 0.000 0.805 341 E CB -0.373 29.342 29.700 0.026 0.000 0.744 341 E HN 0.433 nan 8.360 nan 0.000 0.451 342 R N 0.471 120.991 120.500 0.033 0.000 2.081 342 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 342 R C 2.496 178.794 176.300 -0.003 0.000 1.131 342 R CA 1.155 57.262 56.100 0.012 0.000 0.960 342 R CB -0.404 29.909 30.300 0.021 0.000 0.856 342 R HN 0.214 nan 8.270 nan 0.000 0.436 343 I N 0.654 121.232 120.570 0.013 0.000 2.286 343 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 343 I C 2.040 178.105 176.117 -0.087 0.000 1.115 343 I CA 0.709 61.993 61.300 -0.027 0.000 1.392 343 I CB -0.144 37.839 38.000 -0.029 0.000 1.065 343 I HN 0.115 nan 8.210 nan 0.000 0.418 344 L N 0.475 121.635 121.223 -0.106 0.000 2.127 344 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 344 L C 2.436 179.220 176.870 -0.144 0.000 1.089 344 L CA 2.550 57.289 54.840 -0.168 0.000 0.757 344 L CB -1.011 40.941 42.059 -0.178 0.000 0.899 344 L HN 0.478 nan 8.230 nan 0.000 0.434 345 T N -7.435 107.065 114.554 -0.089 0.000 2.980 345 T HA 0.098 4.448 4.350 -0.000 0.000 0.252 345 T C 1.515 176.191 174.700 -0.039 0.000 0.962 345 T CA -0.069 61.995 62.100 -0.061 0.000 0.932 345 T CB -0.003 68.838 68.868 -0.045 0.000 1.188 345 T HN 0.186 nan 8.240 nan 0.000 0.500 346 E N 1.971 122.149 120.200 -0.037 0.000 2.028 346 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 346 E C -1.601 174.965 176.600 -0.057 0.000 0.988 346 E CA 0.429 56.806 56.400 -0.038 0.000 0.799 346 E CB -1.317 28.366 29.700 -0.029 0.000 0.755 346 E HN 0.422 nan 8.360 nan 0.000 0.447 347 P HA -0.091 nan 4.420 nan 0.000 0.261 347 P C -0.225 177.010 177.300 -0.108 0.000 1.173 347 P CA 0.465 63.509 63.100 -0.094 0.000 0.760 347 P CB 0.219 31.894 31.700 -0.042 0.000 0.783 348 N N 2.442 121.026 118.700 -0.193 0.000 2.680 348 N HA -0.007 4.733 4.740 -0.000 0.000 0.197 348 N C 0.434 175.906 175.510 -0.065 0.000 1.288 348 N CA 0.738 53.707 53.050 -0.136 0.000 0.924 348 N CB -0.273 38.109 38.487 -0.175 0.000 1.025 348 N HN 0.308 nan 8.380 nan 0.000 0.447 349 A N -0.688 122.112 122.820 -0.033 0.000 2.602 349 A HA 0.306 4.626 4.320 -0.000 0.000 0.238 349 A C 0.310 177.910 177.584 0.027 0.000 0.863 349 A CA -0.348 51.701 52.037 0.020 0.000 1.148 349 A CB -0.718 18.320 19.000 0.063 0.000 1.227 349 A HN 0.323 nan 8.150 nan 0.000 0.460 350 S N 0.252 115.954 115.700 0.002 0.000 2.560 350 S HA 0.158 4.627 4.470 -0.000 0.000 0.276 350 S C 1.485 176.091 174.600 0.011 0.000 1.350 350 S CA 0.226 58.422 58.200 -0.007 0.000 1.024 350 S CB -0.136 63.042 63.200 -0.036 0.000 0.864 350 S HN 1.110 nan 8.310 nan 0.000 0.536 351 I N -1.528 119.035 120.570 -0.011 0.000 2.423 351 I HA -0.112 4.058 4.170 -0.000 0.000 0.254 351 I C 2.148 178.298 176.117 0.055 0.000 1.151 351 I CA 1.825 63.141 61.300 0.027 0.000 1.421 351 I CB -1.250 36.723 38.000 -0.046 0.000 1.079 351 I HN 0.691 nan 8.210 nan 0.000 0.431 352 T N 0.944 115.480 114.554 -0.030 0.000 2.896 352 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 352 T C 1.915 176.706 174.700 0.151 0.000 1.050 352 T CA 1.217 63.309 62.100 -0.014 0.000 1.140 352 T CB -0.072 68.675 68.868 -0.202 0.000 0.877 352 T HN 0.248 nan 8.240 nan 0.000 0.457 353 V N 1.363 121.329 119.914 0.087 0.000 2.379 353 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 353 V C 2.615 178.766 176.094 0.095 0.000 1.044 353 V CA 1.524 63.876 62.300 0.087 0.000 1.036 353 V CB -0.542 31.306 31.823 0.041 0.000 0.664 353 V HN 0.500 nan 8.190 nan 0.000 0.453 354 Q N -1.121 118.735 119.800 0.093 0.000 2.061 354 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 354 Q C 2.231 178.275 176.000 0.073 0.000 0.984 354 Q CA 2.334 58.181 55.803 0.074 0.000 0.846 354 Q CB -0.300 28.487 28.738 0.080 0.000 0.902 354 Q HN 0.704 nan 8.270 nan 0.000 0.421 355 Y N 1.135 121.478 120.300 0.071 0.000 2.181 355 Y HA -0.278 4.271 4.550 -0.000 0.000 0.288 355 Y C 2.501 178.451 175.900 0.083 0.000 1.146 355 Y CA 1.822 59.978 58.100 0.094 0.000 1.164 355 Y CB 0.049 38.603 38.460 0.157 0.000 0.982 355 Y HN -0.004 nan 8.280 nan 0.000 0.515 356 K N 0.015 120.557 120.400 0.237 0.000 2.020 356 K HA -0.258 4.061 4.320 -0.000 0.000 0.212 356 K C 2.243 178.866 176.600 0.038 0.000 1.050 356 K CA 1.677 58.042 56.287 0.130 0.000 0.929 356 K CB -0.539 32.035 32.500 0.123 0.000 0.714 356 K HN 0.281 nan 8.250 nan 0.000 0.443 357 A N 0.767 123.599 122.820 0.021 0.000 1.883 357 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 357 A C 2.201 179.755 177.584 -0.049 0.000 1.186 357 A CA 1.775 53.804 52.037 -0.014 0.000 0.624 357 A CB -0.789 18.205 19.000 -0.010 0.000 0.822 357 A HN 0.358 nan 8.150 nan 0.000 0.444 358 L N -1.155 120.009 121.223 -0.098 0.000 2.046 358 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 358 L C 2.756 179.553 176.870 -0.121 0.000 1.077 358 L CA 1.182 55.933 54.840 -0.149 0.000 0.747 358 L CB -0.426 41.458 42.059 -0.292 0.000 0.896 358 L HN 0.332 nan 8.230 nan 0.000 0.432 359 M N -0.807 118.733 119.600 -0.099 0.000 2.229 359 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 359 M C 2.531 178.806 176.300 -0.042 0.000 1.063 359 M CA 1.642 56.910 55.300 -0.052 0.000 1.114 359 M CB -1.370 31.227 32.600 -0.005 0.000 1.387 359 M HN 0.278 nan 8.290 nan 0.000 0.420 360 A N -0.533 122.265 122.820 -0.037 0.000 1.933 360 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 360 A C 2.354 179.918 177.584 -0.034 0.000 1.175 360 A CA 2.218 54.237 52.037 -0.031 0.000 0.628 360 A CB -1.196 17.790 19.000 -0.024 0.000 0.814 360 A HN 0.439 nan 8.150 nan 0.000 0.444 361 T N -1.026 113.504 114.554 -0.041 0.000 2.778 361 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 361 T C 1.557 176.233 174.700 -0.040 0.000 1.050 361 T CA 1.985 64.060 62.100 -0.041 0.000 1.137 361 T CB -0.193 68.645 68.868 -0.051 0.000 0.860 361 T HN 0.566 nan 8.240 nan 0.000 0.468 362 E N -0.545 119.629 120.200 -0.043 0.000 2.463 362 E HA 0.342 4.692 4.350 -0.000 0.000 0.193 362 E C 0.944 177.523 176.600 -0.035 0.000 1.041 362 E CA 0.399 56.775 56.400 -0.041 0.000 0.879 362 E CB -0.135 29.538 29.700 -0.046 0.000 0.997 362 E HN 0.450 nan 8.360 nan 0.000 0.478 363 G N 0.393 109.174 108.800 -0.032 0.000 2.272 363 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.280 363 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.280 363 G C -0.274 174.608 174.900 -0.030 0.000 1.067 363 G CA 0.437 45.520 45.100 -0.029 0.000 0.902 363 G HN 0.171 nan 8.290 nan 0.000 0.500 364 V N -0.143 119.752 119.914 -0.033 0.000 2.577 364 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 364 V C 0.001 176.069 176.094 -0.044 0.000 1.042 364 V CA -1.185 61.093 62.300 -0.038 0.000 0.872 364 V CB 2.023 33.825 31.823 -0.035 0.000 0.998 364 V HN 0.421 nan 8.190 nan 0.000 0.423 365 N N 4.932 123.600 118.700 -0.053 0.000 2.420 365 N HA 0.390 5.130 4.740 -0.000 0.000 0.249 365 N C -0.742 174.709 175.510 -0.099 0.000 1.033 365 N CA -0.319 52.694 53.050 -0.062 0.000 0.944 365 N CB 0.490 38.945 38.487 -0.053 0.000 1.113 365 N HN 0.515 nan 8.380 nan 0.000 0.502 366 I N 2.275 122.777 120.570 -0.113 0.000 2.385 366 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 366 I C 0.039 176.007 176.117 -0.248 0.000 0.988 366 I CA -0.386 60.783 61.300 -0.218 0.000 1.265 366 I CB 1.345 39.217 38.000 -0.214 0.000 1.388 366 I HN 0.465 nan 8.210 nan 0.000 0.480 367 E N 5.505 125.488 120.200 -0.361 0.000 2.246 367 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 367 E C -1.395 174.963 176.600 -0.403 0.000 0.880 367 E CA -0.513 55.726 56.400 -0.268 0.000 0.762 367 E CB 2.416 32.028 29.700 -0.147 0.000 1.180 367 E HN 0.230 nan 8.360 nan 0.000 0.416 368 F N 0.616 120.546 119.950 -0.034 0.000 2.422 368 F HA 0.288 4.814 4.527 -0.000 0.000 0.333 368 F C 1.257 177.044 175.800 -0.021 0.000 1.095 368 F CA -0.269 57.711 58.000 -0.033 0.000 1.038 368 F CB 1.630 40.613 39.000 -0.028 0.000 1.156 368 F HN 0.065 nan 8.300 nan 0.000 0.483 369 T N 2.094 116.755 114.554 0.179 0.000 2.913 369 T HA 0.061 4.411 4.350 -0.000 0.000 0.287 369 T C 0.591 175.356 174.700 0.108 0.000 1.008 369 T CA -0.412 61.750 62.100 0.104 0.000 1.067 369 T CB 1.048 69.961 68.868 0.075 0.000 0.996 369 T HN 0.528 nan 8.240 nan 0.000 0.513 370 D N 1.279 121.719 120.400 0.067 0.000 2.104 370 D HA -0.079 4.560 4.640 -0.000 0.000 0.194 370 D C 2.200 178.527 176.300 0.044 0.000 0.994 370 D CA 1.398 55.426 54.000 0.047 0.000 0.830 370 D CB -0.117 40.700 40.800 0.029 0.000 0.959 370 D HN 0.374 nan 8.370 nan 0.000 0.452 371 S N -0.320 115.408 115.700 0.046 0.000 2.368 371 S HA -0.099 4.370 4.470 -0.000 0.000 0.225 371 S C 2.109 176.746 174.600 0.062 0.000 1.030 371 S CA 1.205 59.431 58.200 0.044 0.000 0.999 371 S CB -0.695 62.530 63.200 0.042 0.000 0.844 371 S HN 0.424 nan 8.310 nan 0.000 0.459 372 G N 2.291 111.146 108.800 0.092 0.000 2.440 372 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 372 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 372 G C 1.283 176.238 174.900 0.091 0.000 1.154 372 G CA 0.777 45.955 45.100 0.130 0.000 0.767 372 G HN 0.402 nan 8.290 nan 0.000 0.552 373 I N 1.314 121.919 120.570 0.058 0.000 2.226 373 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 373 I C 2.619 178.734 176.117 -0.004 0.000 1.100 373 I CA 1.531 62.816 61.300 -0.026 0.000 1.374 373 I CB -0.813 37.166 38.000 -0.035 0.000 1.057 373 I HN 0.284 nan 8.210 nan 0.000 0.413 374 K N 1.484 121.895 120.400 0.017 0.000 2.025 374 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 374 K C 2.290 178.909 176.600 0.032 0.000 1.049 374 K CA 1.460 57.757 56.287 0.018 0.000 0.933 374 K CB -0.140 32.364 32.500 0.008 0.000 0.714 374 K HN 0.022 nan 8.250 nan 0.000 0.438 375 R N 0.898 121.423 120.500 0.042 0.000 2.105 375 R HA -0.007 4.332 4.340 -0.000 0.000 0.239 375 R C 2.310 178.649 176.300 0.064 0.000 1.135 375 R CA 1.428 57.561 56.100 0.055 0.000 0.967 375 R CB -0.297 30.043 30.300 0.066 0.000 0.861 375 R HN 0.320 nan 8.270 nan 0.000 0.442 376 I N -0.315 120.284 120.570 0.048 0.000 2.142 376 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 376 I C 2.360 178.520 176.117 0.071 0.000 1.078 376 I CA 1.333 62.652 61.300 0.032 0.000 1.343 376 I CB -0.499 37.474 38.000 -0.046 0.000 1.046 376 I HN 0.273 nan 8.210 nan 0.000 0.405 377 A N 0.624 123.497 122.820 0.088 0.000 1.892 377 A HA -0.265 4.054 4.320 -0.000 0.000 0.218 377 A C 2.202 179.949 177.584 0.272 0.000 1.188 377 A CA 1.971 54.140 52.037 0.219 0.000 0.631 377 A CB -0.737 18.380 19.000 0.195 0.000 0.822 377 A HN 0.481 nan 8.150 nan 0.000 0.447 378 E N -0.294 119.998 120.200 0.154 0.000 2.070 378 E HA -0.201 4.148 4.350 -0.000 0.000 0.197 378 E C 2.398 179.141 176.600 0.239 0.000 1.004 378 E CA 1.059 57.553 56.400 0.157 0.000 0.805 378 E CB -0.404 29.343 29.700 0.078 0.000 0.744 378 E HN 0.631 nan 8.360 nan 0.000 0.451 379 A N 1.893 124.817 122.820 0.174 0.000 1.859 379 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 379 A C 2.499 180.196 177.584 0.188 0.000 1.198 379 A CA 2.336 54.465 52.037 0.153 0.000 0.629 379 A CB -0.997 18.064 19.000 0.101 0.000 0.830 379 A HN 0.324 nan 8.150 nan 0.000 0.446 380 A N -1.872 121.078 122.820 0.216 0.000 1.917 380 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 380 A C 2.018 179.823 177.584 0.367 0.000 1.182 380 A CA 1.824 54.011 52.037 0.249 0.000 0.633 380 A CB -1.021 18.108 19.000 0.216 0.000 0.819 380 A HN 0.900 nan 8.150 nan 0.000 0.448 381 W N 0.315 121.768 121.300 0.255 0.000 2.354 381 W HA -0.231 4.428 4.660 -0.000 0.000 0.315 381 W C 2.366 178.921 176.519 0.060 0.000 1.206 381 W CA 2.285 59.691 57.345 0.102 0.000 1.290 381 W CB -0.354 29.062 29.460 -0.072 0.000 1.152 381 W HN 0.389 nan 8.180 nan 0.000 0.489 382 Q N 0.352 120.337 119.800 0.308 0.000 2.077 382 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 382 Q C 2.037 177.986 176.000 -0.086 0.000 0.989 382 Q CA 2.843 58.703 55.803 0.095 0.000 0.853 382 Q CB -0.954 27.912 28.738 0.212 0.000 0.907 382 Q HN 0.270 nan 8.270 nan 0.000 0.418 383 V N 0.716 120.626 119.914 -0.007 0.000 2.295 383 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 383 V C 1.900 177.938 176.094 -0.093 0.000 1.049 383 V CA 2.130 64.414 62.300 -0.027 0.000 1.024 383 V CB -0.763 31.072 31.823 0.020 0.000 0.648 383 V HN 0.489 nan 8.190 nan 0.000 0.447 384 N N -0.450 118.182 118.700 -0.114 0.000 2.104 384 N HA -0.261 4.479 4.740 -0.000 0.000 0.190 384 N C 1.967 177.307 175.510 -0.283 0.000 1.024 384 N CA 1.606 54.562 53.050 -0.157 0.000 0.853 384 N CB -0.048 38.367 38.487 -0.121 0.000 1.008 384 N HN 0.634 nan 8.380 nan 0.000 0.424 385 E N 0.450 120.348 120.200 -0.504 0.000 2.086 385 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 385 E C 1.956 178.394 176.600 -0.270 0.000 0.975 385 E CA 1.075 57.175 56.400 -0.499 0.000 0.813 385 E CB 0.117 29.290 29.700 -0.878 0.000 0.768 385 E HN 0.331 nan 8.360 nan 0.000 0.457 386 S N -0.207 115.366 115.700 -0.213 0.000 2.382 386 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 386 S C 1.820 176.374 174.600 -0.077 0.000 1.027 386 S CA 1.574 59.710 58.200 -0.106 0.000 0.991 386 S CB -0.584 62.581 63.200 -0.058 0.000 0.823 386 S HN 0.463 nan 8.310 nan 0.000 0.469 387 T N -0.690 113.816 114.554 -0.081 0.000 2.435 387 T HA 0.381 4.730 4.350 -0.000 0.000 0.177 387 T C -0.218 174.443 174.700 -0.064 0.000 0.716 387 T CA -0.514 61.554 62.100 -0.054 0.000 1.523 387 T CB -0.077 68.771 68.868 -0.033 0.000 2.878 387 T HN 0.279 nan 8.240 nan 0.000 0.405 388 E N 1.405 121.571 120.200 -0.057 0.000 2.165 388 E HA 0.324 4.674 4.350 -0.000 0.000 0.266 388 E C -1.138 175.433 176.600 -0.050 0.000 0.889 388 E CA -0.476 55.894 56.400 -0.051 0.000 0.756 388 E CB 1.089 30.764 29.700 -0.042 0.000 1.131 388 E HN 0.530 nan 8.360 nan 0.000 0.411 389 N N 5.178 123.846 118.700 -0.054 0.000 2.416 389 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 389 N C 0.624 176.138 175.510 0.006 0.000 1.195 389 N CA -0.019 53.009 53.050 -0.037 0.000 0.943 389 N CB 0.361 38.818 38.487 -0.049 0.000 1.115 389 N HN 0.554 nan 8.380 nan 0.000 0.481 390 I N 1.525 122.112 120.570 0.029 0.000 3.856 390 I HA 0.464 4.633 4.170 -0.000 0.000 0.330 390 I C 0.773 176.935 176.117 0.075 0.000 1.546 390 I CA -0.431 60.892 61.300 0.039 0.000 1.132 390 I CB -0.120 37.892 38.000 0.019 0.000 1.157 390 I HN 0.640 nan 8.210 nan 0.000 0.440 391 G N 1.875 110.754 108.800 0.131 0.000 2.601 391 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.252 391 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.252 391 G C 0.786 175.777 174.900 0.151 0.000 1.294 391 G CA 0.366 45.589 45.100 0.205 0.000 0.912 391 G HN 0.809 nan 8.290 nan 0.000 0.574 392 A N -0.504 122.349 122.820 0.056 0.000 2.076 392 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 392 A C 2.400 179.908 177.584 -0.128 0.000 1.160 392 A CA 2.201 54.074 52.037 -0.274 0.000 0.653 392 A CB -0.442 18.473 19.000 -0.142 0.000 0.801 392 A HN 0.758 nan 8.150 nan 0.000 0.455 393 R N -0.894 119.634 120.500 0.047 0.000 2.139 393 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 393 R C 2.295 178.687 176.300 0.154 0.000 1.145 393 R CA 1.679 57.873 56.100 0.157 0.000 0.976 393 R CB -0.339 29.981 30.300 0.034 0.000 0.866 393 R HN 0.545 nan 8.270 nan 0.000 0.449 394 R N 1.171 121.676 120.500 0.008 0.000 2.193 394 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 394 R C 2.010 178.258 176.300 -0.086 0.000 1.110 394 R CA 0.834 56.926 56.100 -0.014 0.000 0.988 394 R CB -0.150 30.160 30.300 0.016 0.000 0.871 394 R HN 0.215 nan 8.270 nan 0.000 0.458 395 L N -0.593 120.476 121.223 -0.257 0.000 2.046 395 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 395 L C 2.250 178.950 176.870 -0.283 0.000 1.077 395 L CA 1.320 55.944 54.840 -0.359 0.000 0.747 395 L CB -0.829 40.880 42.059 -0.583 0.000 0.896 395 L HN 0.398 nan 8.230 nan 0.000 0.432 396 H N -0.559 118.440 119.070 -0.117 0.000 2.290 396 H HA -0.145 4.410 4.556 -0.000 0.000 0.298 396 H C 2.326 177.631 175.328 -0.039 0.000 1.087 396 H CA 1.958 57.968 56.048 -0.063 0.000 1.291 396 H CB -0.575 29.160 29.762 -0.045 0.000 1.369 396 H HN 0.325 nan 8.280 nan 0.000 0.492 397 T N 1.287 115.897 114.554 0.094 0.000 2.643 397 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 397 T C 2.509 177.221 174.700 0.021 0.000 1.045 397 T CA 1.437 63.569 62.100 0.054 0.000 1.155 397 T CB -0.563 68.330 68.868 0.042 0.000 0.863 397 T HN 0.044 nan 8.240 nan 0.000 0.420 398 V N 1.726 121.639 119.914 -0.001 0.000 2.219 398 V HA -0.176 3.943 4.120 -0.000 0.000 0.248 398 V C 2.471 178.542 176.094 -0.038 0.000 1.053 398 V CA 1.874 64.169 62.300 -0.008 0.000 1.009 398 V CB -0.852 30.966 31.823 -0.009 0.000 0.636 398 V HN 0.334 nan 8.190 nan 0.000 0.445 399 L N 0.302 121.468 121.223 -0.094 0.000 2.021 399 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 399 L C 2.408 179.184 176.870 -0.157 0.000 1.074 399 L CA 2.572 57.318 54.840 -0.158 0.000 0.760 399 L CB -0.817 41.103 42.059 -0.232 0.000 0.889 399 L HN 0.419 nan 8.230 nan 0.000 0.433 400 E N -0.440 119.717 120.200 -0.072 0.000 2.110 400 E HA -0.268 4.081 4.350 -0.000 0.000 0.193 400 E C 2.331 178.939 176.600 0.014 0.000 0.988 400 E CA 1.372 57.769 56.400 -0.005 0.000 0.804 400 E CB -0.207 29.546 29.700 0.088 0.000 0.745 400 E HN 0.460 nan 8.360 nan 0.000 0.458 401 R N -0.083 120.428 120.500 0.017 0.000 2.090 401 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 401 R C 2.160 178.477 176.300 0.029 0.000 1.110 401 R CA 1.136 57.259 56.100 0.038 0.000 0.973 401 R CB -0.838 29.487 30.300 0.042 0.000 0.869 401 R HN 0.329 nan 8.270 nan 0.000 0.440 402 L N -0.196 121.026 121.223 -0.001 0.000 2.127 402 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 402 L C 1.378 178.225 176.870 -0.038 0.000 1.089 402 L CA 1.814 56.648 54.840 -0.011 0.000 0.757 402 L CB -0.201 41.866 42.059 0.013 0.000 0.899 402 L HN 0.262 nan 8.230 nan 0.000 0.434 403 M N -1.474 118.093 119.600 -0.054 0.000 2.428 403 M HA 0.068 4.548 4.480 -0.000 0.000 0.239 403 M C 1.722 178.086 176.300 0.107 0.000 1.121 403 M CA 0.276 55.565 55.300 -0.018 0.000 1.019 403 M CB -0.374 32.069 32.600 -0.261 0.000 1.485 403 M HN 0.322 nan 8.290 nan 0.000 0.484 404 E N 1.465 121.726 120.200 0.101 0.000 2.068 404 E HA -0.246 4.104 4.350 -0.000 0.000 0.207 404 E C 1.715 178.414 176.600 0.166 0.000 1.032 404 E CA 1.970 58.453 56.400 0.139 0.000 0.839 404 E CB 0.048 29.808 29.700 0.100 0.000 0.758 404 E HN 0.552 nan 8.360 nan 0.000 0.457 405 E N 0.168 120.456 120.200 0.148 0.000 2.070 405 E HA -0.230 4.119 4.350 -0.000 0.000 0.197 405 E C 2.268 178.992 176.600 0.207 0.000 1.004 405 E CA 1.231 57.737 56.400 0.177 0.000 0.805 405 E CB -0.252 29.572 29.700 0.207 0.000 0.744 405 E HN 0.360 nan 8.360 nan 0.000 0.451 406 I N 0.856 121.533 120.570 0.178 0.000 2.179 406 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 406 I C 2.748 178.964 176.117 0.166 0.000 1.088 406 I CA 0.840 62.228 61.300 0.145 0.000 1.357 406 I CB -0.295 37.755 38.000 0.084 0.000 1.051 406 I HN 0.064 nan 8.210 nan 0.000 0.409 407 S N -0.150 115.682 115.700 0.221 0.000 2.400 407 S HA -0.268 4.202 4.470 -0.000 0.000 0.232 407 S C 2.051 176.751 174.600 0.168 0.000 1.025 407 S CA 1.506 59.831 58.200 0.209 0.000 0.993 407 S CB -0.328 63.042 63.200 0.282 0.000 0.808 407 S HN 0.516 nan 8.310 nan 0.000 0.478 408 Y N 1.285 121.631 120.300 0.078 0.000 2.231 408 Y HA 0.110 4.660 4.550 -0.000 0.000 0.294 408 Y C 1.824 177.750 175.900 0.044 0.000 1.120 408 Y CA 1.508 59.641 58.100 0.055 0.000 1.141 408 Y CB -0.177 38.319 38.460 0.058 0.000 1.022 408 Y HN 0.216 nan 8.280 nan 0.000 0.523 409 D N 0.183 120.697 120.400 0.190 0.000 2.347 409 D HA -0.005 4.634 4.640 -0.000 0.000 0.215 409 D C 2.157 178.466 176.300 0.015 0.000 0.976 409 D CA 0.863 54.920 54.000 0.094 0.000 0.884 409 D CB -0.241 40.653 40.800 0.156 0.000 0.915 409 D HN 0.468 nan 8.370 nan 0.000 0.526 410 A N 0.775 123.604 122.820 0.015 0.000 1.915 410 A HA -0.268 4.051 4.320 -0.000 0.000 0.220 410 A C 2.332 179.896 177.584 -0.034 0.000 1.198 410 A CA 2.177 54.211 52.037 -0.006 0.000 0.647 410 A CB -0.697 18.301 19.000 -0.003 0.000 0.825 410 A HN 0.247 nan 8.150 nan 0.000 0.456 411 S N -0.317 115.345 115.700 -0.064 0.000 2.442 411 S HA -0.126 4.343 4.470 -0.000 0.000 0.236 411 S C 1.183 175.753 174.600 -0.051 0.000 1.007 411 S CA 1.564 59.724 58.200 -0.068 0.000 0.965 411 S CB -0.351 62.789 63.200 -0.101 0.000 0.773 411 S HN 0.694 nan 8.310 nan 0.000 0.504 412 D N 0.348 120.722 120.400 -0.042 0.000 2.338 412 D HA 0.169 4.809 4.640 -0.000 0.000 0.208 412 D C 0.982 177.276 176.300 -0.011 0.000 0.997 412 D CA 0.177 54.163 54.000 -0.023 0.000 0.880 412 D CB -0.027 40.766 40.800 -0.011 0.000 0.980 412 D HN 0.130 nan 8.370 nan 0.000 0.509 413 L N 0.595 121.813 121.223 -0.009 0.000 2.610 413 L HA 0.129 4.469 4.340 -0.000 0.000 0.232 413 L C 0.707 177.567 176.870 -0.016 0.000 1.149 413 L CA 0.305 55.141 54.840 -0.007 0.000 0.872 413 L CB -0.928 41.128 42.059 -0.005 0.000 0.992 413 L HN -0.158 nan 8.230 nan 0.000 0.447 414 S N 0.417 116.105 115.700 -0.020 0.000 2.784 414 S HA 0.216 4.686 4.470 -0.000 0.000 0.322 414 S C 1.475 176.063 174.600 -0.020 0.000 1.234 414 S CA 0.956 59.143 58.200 -0.023 0.000 1.064 414 S CB -0.242 62.944 63.200 -0.024 0.000 0.787 414 S HN 0.791 nan 8.310 nan 0.000 0.506 415 G N 3.664 112.451 108.800 -0.023 0.000 2.194 415 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 415 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 415 G C -0.009 174.877 174.900 -0.023 0.000 0.987 415 G CA 0.233 45.321 45.100 -0.021 0.000 0.635 415 G HN 0.719 nan 8.290 nan 0.000 0.520 416 Q N -0.290 119.494 119.800 -0.026 0.000 2.199 416 Q HA 0.513 4.853 4.340 -0.000 0.000 0.232 416 Q C -0.239 175.734 176.000 -0.043 0.000 0.969 416 Q CA -0.486 55.298 55.803 -0.031 0.000 0.925 416 Q CB 0.708 29.429 28.738 -0.028 0.000 1.198 416 Q HN 0.348 nan 8.270 nan 0.000 0.494 417 N N 0.957 119.628 118.700 -0.049 0.000 2.936 417 N HA 0.233 4.973 4.740 -0.000 0.000 0.243 417 N C -0.989 174.467 175.510 -0.090 0.000 1.149 417 N CA -0.256 52.755 53.050 -0.065 0.000 0.914 417 N CB 0.633 39.088 38.487 -0.053 0.000 1.179 417 N HN 0.290 nan 8.380 nan 0.000 0.502 418 I N 1.247 121.745 120.570 -0.120 0.000 2.529 418 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 418 I C 1.015 176.991 176.117 -0.234 0.000 1.082 418 I CA 0.369 61.563 61.300 -0.177 0.000 1.406 418 I CB 1.076 38.955 38.000 -0.202 0.000 1.405 418 I HN 0.262 nan 8.210 nan 0.000 0.548 419 T N 7.109 121.510 114.554 -0.256 0.000 2.963 419 T HA 0.409 4.759 4.350 -0.000 0.000 0.328 419 T C -0.346 174.164 174.700 -0.316 0.000 1.048 419 T CA -0.625 61.320 62.100 -0.258 0.000 1.033 419 T CB -0.005 68.777 68.868 -0.143 0.000 1.010 419 T HN 0.202 nan 8.240 nan 0.000 0.469 420 I N 6.218 126.521 120.570 -0.446 0.000 2.494 420 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 420 I C 0.531 176.616 176.117 -0.054 0.000 1.106 420 I CA -0.160 60.925 61.300 -0.359 0.000 1.369 420 I CB -0.631 37.118 38.000 -0.419 0.000 1.410 420 I HN 0.721 nan 8.210 nan 0.000 0.523 421 D N 4.461 124.890 120.400 0.049 0.000 2.467 421 D HA 0.567 5.207 4.640 -0.000 0.000 0.245 421 D C 0.930 177.323 176.300 0.155 0.000 1.038 421 D CA -0.625 53.434 54.000 0.099 0.000 1.038 421 D CB 0.840 41.678 40.800 0.063 0.000 1.278 421 D HN 0.296 nan 8.370 nan 0.000 0.564 422 A N 0.299 123.188 122.820 0.116 0.000 1.915 422 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 422 A C 1.539 179.194 177.584 0.118 0.000 1.198 422 A CA 2.458 54.558 52.037 0.106 0.000 0.647 422 A CB -1.196 17.847 19.000 0.071 0.000 0.825 422 A HN 0.675 nan 8.150 nan 0.000 0.456 423 D N -2.074 118.397 120.400 0.118 0.000 2.087 423 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 423 D C 1.744 178.140 176.300 0.161 0.000 0.993 423 D CA 1.740 55.809 54.000 0.115 0.000 0.828 423 D CB -0.463 40.400 40.800 0.106 0.000 0.968 423 D HN 0.583 nan 8.370 nan 0.000 0.448 424 Y N 1.053 121.408 120.300 0.092 0.000 2.069 424 Y HA -0.308 4.241 4.550 -0.000 0.000 0.278 424 Y C 2.219 178.242 175.900 0.204 0.000 1.175 424 Y CA 1.439 59.633 58.100 0.156 0.000 1.134 424 Y CB -0.432 38.081 38.460 0.089 0.000 0.965 424 Y HN -0.153 nan 8.280 nan 0.000 0.498 425 V N -0.661 119.426 119.914 0.288 0.000 2.219 425 V HA -0.387 3.733 4.120 -0.000 0.000 0.248 425 V C 2.400 178.555 176.094 0.103 0.000 1.053 425 V CA 2.317 64.729 62.300 0.186 0.000 1.009 425 V CB -1.169 30.753 31.823 0.165 0.000 0.636 425 V HN 0.434 nan 8.190 nan 0.000 0.445 426 S N -0.438 115.312 115.700 0.083 0.000 2.387 426 S HA -0.312 4.158 4.470 -0.000 0.000 0.230 426 S C 1.990 176.591 174.600 0.001 0.000 1.035 426 S CA 2.118 60.344 58.200 0.043 0.000 1.014 426 S CB -0.429 62.794 63.200 0.039 0.000 0.836 426 S HN 0.597 nan 8.310 nan 0.000 0.466 427 K N 1.109 121.494 120.400 -0.024 0.000 2.097 427 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 427 K C 1.805 178.251 176.600 -0.257 0.000 1.049 427 K CA 1.606 57.810 56.287 -0.139 0.000 0.933 427 K CB -0.287 32.106 32.500 -0.179 0.000 0.717 427 K HN 0.523 nan 8.250 nan 0.000 0.442 428 H N -0.948 117.999 119.070 -0.205 0.000 2.486 428 H HA 0.136 4.691 4.556 -0.000 0.000 0.287 428 H C 1.744 177.023 175.328 -0.082 0.000 1.010 428 H CA 1.321 57.261 56.048 -0.179 0.000 1.324 428 H CB 0.482 30.085 29.762 -0.264 0.000 1.446 428 H HN 0.162 nan 8.280 nan 0.000 0.537 429 L N -0.063 121.196 121.223 0.059 0.000 2.362 429 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 429 L C 1.903 178.790 176.870 0.029 0.000 1.060 429 L CA 0.125 54.993 54.840 0.047 0.000 0.827 429 L CB -0.135 41.960 42.059 0.060 0.000 1.027 429 L HN -0.037 nan 8.230 nan 0.000 0.474 430 D N 1.509 121.923 120.400 0.024 0.000 2.268 430 D HA -0.309 4.331 4.640 -0.000 0.000 0.189 430 D C 2.121 178.428 176.300 0.013 0.000 1.010 430 D CA 2.023 56.035 54.000 0.021 0.000 0.862 430 D CB -0.325 40.483 40.800 0.013 0.000 0.943 430 D HN 0.345 nan 8.370 nan 0.000 0.451 431 A N 0.311 123.128 122.820 -0.004 0.000 1.859 431 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 431 A C 2.238 179.824 177.584 0.003 0.000 1.209 431 A CA 1.953 53.986 52.037 -0.008 0.000 0.639 431 A CB -0.989 17.995 19.000 -0.025 0.000 0.835 431 A HN 0.186 nan 8.150 nan 0.000 0.450 432 L N -0.350 120.877 121.223 0.008 0.000 1.971 432 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 432 L C 2.611 179.498 176.870 0.028 0.000 1.072 432 L CA 2.002 56.853 54.840 0.020 0.000 0.758 432 L CB -1.346 40.730 42.059 0.029 0.000 0.889 432 L HN 0.228 nan 8.230 nan 0.000 0.433 433 V N 0.009 119.944 119.914 0.034 0.000 2.231 433 V HA -0.397 3.723 4.120 -0.000 0.000 0.250 433 V C 2.748 178.862 176.094 0.034 0.000 1.058 433 V CA 2.112 64.437 62.300 0.041 0.000 1.022 433 V CB -1.501 30.354 31.823 0.053 0.000 0.640 433 V HN 0.561 nan 8.190 nan 0.000 0.445 434 A N -0.056 122.781 122.820 0.029 0.000 1.869 434 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 434 A C 1.490 179.085 177.584 0.019 0.000 1.203 434 A CA 1.963 54.014 52.037 0.024 0.000 0.638 434 A CB -0.764 18.246 19.000 0.017 0.000 0.831 434 A HN 0.582 nan 8.150 nan 0.000 0.450 435 D N 0.076 120.485 120.400 0.015 0.000 2.357 435 D HA 0.164 4.804 4.640 -0.000 0.000 0.265 435 D C 1.032 177.348 176.300 0.025 0.000 1.334 435 D CA 0.183 54.191 54.000 0.014 0.000 0.984 435 D CB 0.205 41.008 40.800 0.005 0.000 1.077 435 D HN 0.502 nan 8.370 nan 0.000 0.514 436 E N 2.147 122.362 120.200 0.026 0.000 2.033 436 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 436 E C 1.164 177.801 176.600 0.062 0.000 1.011 436 E CA 1.380 57.800 56.400 0.034 0.000 0.815 436 E CB 0.047 29.761 29.700 0.023 0.000 0.755 436 E HN 0.519 nan 8.360 nan 0.000 0.451 437 D N 0.702 121.141 120.400 0.065 0.000 2.126 437 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 437 D C 1.962 178.362 176.300 0.166 0.000 1.001 437 D CA 1.034 55.104 54.000 0.116 0.000 0.841 437 D CB -0.266 40.569 40.800 0.059 0.000 0.949 437 D HN 0.066 nan 8.370 nan 0.000 0.446 438 L N -0.052 121.214 121.223 0.071 0.000 2.043 438 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 438 L C 2.565 179.522 176.870 0.145 0.000 1.075 438 L CA 1.420 56.300 54.840 0.067 0.000 0.752 438 L CB -0.406 41.663 42.059 0.017 0.000 0.891 438 L HN 0.078 nan 8.230 nan 0.000 0.432 439 S N -0.415 115.349 115.700 0.107 0.000 2.368 439 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 439 S C 1.820 176.483 174.600 0.105 0.000 1.044 439 S CA 1.514 59.767 58.200 0.088 0.000 1.062 439 S CB -0.292 62.940 63.200 0.053 0.000 0.931 439 S HN 0.417 nan 8.310 nan 0.000 0.440 440 R N -0.635 119.942 120.500 0.127 0.000 2.249 440 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 440 R C 1.541 177.805 176.300 -0.061 0.000 1.121 440 R CA 1.252 57.373 56.100 0.034 0.000 0.997 440 R CB -0.323 29.986 30.300 0.015 0.000 0.867 440 R HN 0.444 nan 8.270 nan 0.000 0.465 441 F N -1.015 118.934 119.950 -0.002 0.000 2.514 441 F HA 0.101 4.628 4.527 -0.000 0.000 0.281 441 F C 1.980 177.781 175.800 0.003 0.000 1.060 441 F CA 0.039 58.038 58.000 -0.000 0.000 1.397 441 F CB 0.206 39.205 39.000 -0.002 0.000 1.129 441 F HN -0.159 nan 8.300 nan 0.000 0.620 442 I N 0.023 120.721 120.570 0.213 0.000 3.035 442 I HA 0.109 4.279 4.170 -0.000 0.000 0.271 442 I C 0.575 176.738 176.117 0.077 0.000 1.190 442 I CA 0.907 62.279 61.300 0.120 0.000 1.472 442 I CB -0.855 37.200 38.000 0.092 0.000 1.116 442 I HN -0.032 nan 8.210 nan 0.000 0.443 443 L N 0.000 121.262 121.223 0.066 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 443 L CA 0.000 54.867 54.840 0.044 0.000 0.813 443 L CB 0.000 42.085 42.059 0.044 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502