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 1bh2_1_A DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA GESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDAARA DDARQLFVLA GAAEEGFMTA ELAGVIKRLW DATA SEQUENCE KDSGVQACFN RSREYQLNDS AAYYLNDLDR IAQPNYIPTQ QDVLRTRVKT DATA SEQUENCE TGIVETHFTF KDLHFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTD TSIILFLNKK DLFEEKIKKS DATA SEQUENCE PLTICYPEYA GSNTYEEAAA YIQCQFEDLN KRKDTKEIYT HFTCSTDTKN DATA SEQUENCE VQFVFDAVTD VIIKN 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.081 176.300 -0.365 0.000 0.893 32 R CA 0.000 55.901 56.100 -0.332 0.000 0.921 32 R CB 0.000 30.156 30.300 -0.241 0.000 0.687 33 E N 1.229 121.275 120.200 -0.257 0.000 2.089 33 E HA 0.316 4.669 4.350 0.004 0.000 0.284 33 E C -1.278 175.170 176.600 -0.253 0.000 1.023 33 E CA -0.362 55.910 56.400 -0.212 0.000 0.819 33 E CB 1.204 30.838 29.700 -0.111 0.000 1.076 33 E HN 0.310 nan 8.360 nan 0.000 0.396 34 V N 5.459 125.147 119.914 -0.376 0.000 2.357 34 V HA 0.309 4.432 4.120 0.004 0.000 0.284 34 V C -0.081 175.916 176.094 -0.161 0.000 1.018 34 V CA -0.896 61.172 62.300 -0.386 0.000 0.841 34 V CB 1.261 32.564 31.823 -0.866 0.000 0.991 34 V HN 0.571 nan 8.190 nan 0.000 0.437 35 K N 5.772 126.154 120.400 -0.029 0.000 2.264 35 K HA 0.605 4.927 4.320 0.004 0.000 0.277 35 K C -1.198 175.495 176.600 0.156 0.000 1.067 35 K CA -0.478 55.877 56.287 0.112 0.000 0.900 35 K CB 0.711 33.269 32.500 0.096 0.000 1.124 35 K HN 0.666 nan 8.250 nan 0.000 0.469 36 L N 5.299 126.683 121.223 0.268 0.000 2.307 36 L HA 0.447 4.789 4.340 0.004 0.000 0.284 36 L C -0.808 176.212 176.870 0.250 0.000 1.023 36 L CA -1.274 53.713 54.840 0.244 0.000 0.810 36 L CB 1.417 43.674 42.059 0.331 0.000 1.231 36 L HN 0.548 nan 8.230 nan 0.000 0.423 37 L N 4.961 126.255 121.223 0.118 0.000 2.325 37 L HA 0.501 4.844 4.340 0.004 0.000 0.281 37 L C -0.869 175.985 176.870 -0.027 0.000 1.004 37 L CA -0.139 54.748 54.840 0.080 0.000 0.823 37 L CB 1.423 43.485 42.059 0.004 0.000 1.236 37 L HN 0.403 nan 8.230 nan 0.000 0.415 38 L N 6.538 127.741 121.223 -0.033 0.000 2.260 38 L HA 0.480 4.822 4.340 0.004 0.000 0.289 38 L C -0.442 176.274 176.870 -0.257 0.000 1.057 38 L CA -0.140 54.621 54.840 -0.131 0.000 0.811 38 L CB 0.780 42.788 42.059 -0.085 0.000 1.184 38 L HN 0.565 nan 8.230 nan 0.000 0.429 39 L N 2.578 123.590 121.223 -0.352 0.000 2.283 39 L HA 0.986 5.328 4.340 0.004 0.000 0.259 39 L C 0.167 176.591 176.870 -0.743 0.000 1.027 39 L CA -0.803 53.687 54.840 -0.583 0.000 0.828 39 L CB 2.268 44.029 42.059 -0.497 0.000 1.380 39 L HN 0.724 nan 8.230 nan 0.000 0.425 40 G N -0.011 108.399 108.800 -0.651 0.000 2.321 40 G HA2 0.398 4.360 3.960 0.004 0.000 0.339 40 G HA3 0.398 4.360 3.960 0.004 0.000 0.339 40 G C -1.165 173.777 174.900 0.069 0.000 1.518 40 G CA -0.271 44.450 45.100 -0.631 0.000 0.994 40 G HN 0.834 nan 8.290 nan 0.000 0.668 41 A N -0.316 122.596 122.820 0.152 0.000 2.364 41 A HA 0.733 5.055 4.320 0.004 0.000 0.258 41 A C 1.438 179.110 177.584 0.146 0.000 1.131 41 A CA 0.864 53.029 52.037 0.214 0.000 0.800 41 A CB -0.253 18.866 19.000 0.198 0.000 1.086 41 A HN 2.389 nan 8.150 nan 0.000 0.508 42 G N -1.647 107.232 108.800 0.130 0.000 2.398 42 G HA2 0.427 4.390 3.960 0.004 0.000 0.246 42 G HA3 0.427 4.390 3.960 0.004 0.000 0.246 42 G C 0.087 175.032 174.900 0.074 0.000 1.289 42 G CA 0.503 45.664 45.100 0.102 0.000 0.869 42 G HN 0.931 nan 8.290 nan 0.000 0.543 43 E N -0.062 120.175 120.200 0.061 0.000 2.791 43 E HA -0.282 4.071 4.350 0.004 0.000 0.271 43 E C 1.643 178.263 176.600 0.034 0.000 1.044 43 E CA 0.702 57.129 56.400 0.045 0.000 0.814 43 E CB -1.414 28.313 29.700 0.045 0.000 1.400 43 E HN 0.671 nan 8.360 nan 0.000 0.423 44 S N -1.442 114.273 115.700 0.025 0.000 2.562 44 S HA 0.256 4.729 4.470 0.004 0.000 0.221 44 S C 1.592 176.194 174.600 0.002 0.000 0.975 44 S CA 0.528 58.732 58.200 0.006 0.000 0.918 44 S CB 0.941 64.122 63.200 -0.031 0.000 0.772 44 S HN 0.917 nan 8.310 nan 0.000 0.531 45 G N 1.326 110.129 108.800 0.005 0.000 2.168 45 G HA2 -0.227 3.736 3.960 0.004 0.000 0.197 45 G HA3 -0.227 3.736 3.960 0.004 0.000 0.197 45 G C 0.737 175.640 174.900 0.006 0.000 0.997 45 G CA 0.169 45.274 45.100 0.008 0.000 0.658 45 G HN 0.467 nan 8.290 nan 0.000 0.513 46 K N 0.713 121.104 120.400 -0.014 0.000 2.009 46 K HA -0.052 4.270 4.320 0.004 0.000 0.210 46 K C 2.566 179.157 176.600 -0.015 0.000 1.049 46 K CA 1.777 58.047 56.287 -0.029 0.000 0.929 46 K CB -0.296 32.172 32.500 -0.054 0.000 0.714 46 K HN 0.293 nan 8.250 nan 0.000 0.440 47 S N 0.464 116.162 115.700 -0.002 0.000 2.423 47 S HA -0.090 4.382 4.470 0.004 0.000 0.231 47 S C 1.931 176.522 174.600 -0.016 0.000 1.014 47 S CA 1.471 59.673 58.200 0.004 0.000 0.965 47 S CB -0.244 62.970 63.200 0.024 0.000 0.785 47 S HN 0.353 nan 8.310 nan 0.000 0.495 48 T N 2.592 117.130 114.554 -0.026 0.000 2.821 48 T HA 0.050 4.402 4.350 0.004 0.000 0.267 48 T C 1.683 176.346 174.700 -0.062 0.000 1.046 48 T CA 0.693 62.761 62.100 -0.054 0.000 1.139 48 T CB -0.186 68.648 68.868 -0.056 0.000 0.871 48 T HN 0.239 nan 8.240 nan 0.000 0.454 49 I N 1.263 121.811 120.570 -0.037 0.000 2.226 49 I HA -0.104 4.069 4.170 0.004 0.000 0.245 49 I C 2.560 178.596 176.117 -0.134 0.000 1.100 49 I CA 0.955 62.225 61.300 -0.050 0.000 1.374 49 I CB -1.369 36.650 38.000 0.031 0.000 1.057 49 I HN 0.118 nan 8.210 nan 0.000 0.413 50 V N 1.191 121.049 119.914 -0.094 0.000 2.332 50 V HA -0.297 3.826 4.120 0.004 0.000 0.248 50 V C 2.542 178.564 176.094 -0.120 0.000 1.055 50 V CA 1.739 63.976 62.300 -0.105 0.000 1.038 50 V CB -0.723 31.082 31.823 -0.030 0.000 0.651 50 V HN 0.414 nan 8.190 nan 0.000 0.450 51 K N -0.637 119.728 120.400 -0.059 0.000 2.097 51 K HA -0.180 4.142 4.320 0.004 0.000 0.206 51 K C 2.290 178.846 176.600 -0.073 0.000 1.049 51 K CA 1.161 57.460 56.287 0.020 0.000 0.933 51 K CB -0.225 32.272 32.500 -0.006 0.000 0.717 51 K HN 0.463 nan 8.250 nan 0.000 0.442 52 Q N 0.118 119.816 119.800 -0.172 0.000 2.124 52 Q HA -0.092 4.250 4.340 0.004 0.000 0.202 52 Q C 2.081 177.815 176.000 -0.443 0.000 0.977 52 Q CA 1.078 56.724 55.803 -0.261 0.000 0.850 52 Q CB -0.148 28.445 28.738 -0.241 0.000 0.901 52 Q HN 0.333 nan 8.270 nan 0.000 0.429 53 M N 0.520 119.785 119.600 -0.558 0.000 2.202 53 M HA -0.165 4.317 4.480 0.004 0.000 0.262 53 M C 2.034 177.931 176.300 -0.671 0.000 1.063 53 M CA 1.396 56.185 55.300 -0.852 0.000 1.097 53 M CB -0.819 31.066 32.600 -1.193 0.000 1.382 53 M HN 0.106 nan 8.290 nan 0.000 0.413 54 K N 0.625 120.745 120.400 -0.467 0.000 2.062 54 K HA -0.015 4.307 4.320 0.004 0.000 0.205 54 K C 1.878 178.249 176.600 -0.381 0.000 1.051 54 K CA 0.899 56.942 56.287 -0.407 0.000 0.941 54 K CB 0.011 32.221 32.500 -0.482 0.000 0.719 54 K HN 0.226 nan 8.250 nan 0.000 0.440 55 I N 0.736 121.110 120.570 -0.328 0.000 2.226 55 I HA -0.265 3.907 4.170 0.004 0.000 0.245 55 I C 2.109 178.041 176.117 -0.309 0.000 1.100 55 I CA 1.247 62.397 61.300 -0.251 0.000 1.374 55 I CB -0.172 37.732 38.000 -0.161 0.000 1.057 55 I HN 0.183 nan 8.210 nan 0.000 0.413 56 I N -0.262 120.029 120.570 -0.466 0.000 2.277 56 I HA -0.222 3.951 4.170 0.004 0.000 0.243 56 I C 2.009 177.734 176.117 -0.655 0.000 1.094 56 I CA 1.439 62.368 61.300 -0.619 0.000 1.393 56 I CB -0.378 37.083 38.000 -0.898 0.000 1.078 56 I HN 0.221 nan 8.210 nan 0.000 0.417 57 H N -0.299 118.539 119.070 -0.386 0.000 2.575 57 H HA 0.195 4.753 4.556 0.003 0.000 0.267 57 H C 0.654 175.897 175.328 -0.141 0.000 0.966 57 H CA -0.024 55.867 56.048 -0.262 0.000 1.165 57 H CB 0.476 30.050 29.762 -0.313 0.000 1.433 57 H HN 0.265 nan 8.280 nan 0.000 0.544 58 E N -0.097 120.032 120.200 -0.117 0.000 2.698 58 E HA 0.465 4.817 4.350 0.004 0.000 0.185 58 E C 0.880 177.407 176.600 -0.123 0.000 0.702 58 E CA -0.284 56.058 56.400 -0.096 0.000 1.104 58 E CB 0.232 29.849 29.700 -0.139 0.000 1.831 58 E HN 0.083 nan 8.360 nan 0.000 0.370 59 A N -0.101 122.640 122.820 -0.132 0.000 2.178 59 A HA 0.411 4.734 4.320 0.004 0.000 0.211 59 A C 0.977 178.479 177.584 -0.137 0.000 1.157 59 A CA 1.287 53.256 52.037 -0.114 0.000 0.780 59 A CB -0.299 18.648 19.000 -0.088 0.000 0.828 59 A HN 0.686 nan 8.150 nan 0.000 0.476 60 G N -1.839 106.833 108.800 -0.213 0.000 2.610 60 G HA2 -0.097 3.865 3.960 0.004 0.000 0.304 60 G HA3 -0.097 3.865 3.960 0.004 0.000 0.304 60 G C -0.638 174.088 174.900 -0.290 0.000 1.309 60 G CA -0.486 44.487 45.100 -0.212 0.000 0.906 60 G HN 0.376 nan 8.290 nan 0.000 0.521 61 Y N 1.581 121.825 120.300 -0.093 0.000 2.335 61 Y HA 0.492 5.045 4.550 0.005 0.000 0.331 61 Y C 1.575 177.444 175.900 -0.052 0.000 1.094 61 Y CA 0.318 58.378 58.100 -0.066 0.000 1.253 61 Y CB 1.226 39.638 38.460 -0.079 0.000 1.203 61 Y HN 0.890 nan 8.280 nan 0.000 0.508 62 S N 1.083 116.817 115.700 0.056 0.000 2.617 62 S HA 0.036 4.509 4.470 0.004 0.000 0.259 62 S C 1.285 175.909 174.600 0.039 0.000 1.301 62 S CA -0.339 57.875 58.200 0.025 0.000 0.984 62 S CB 0.929 64.130 63.200 0.002 0.000 0.954 62 S HN 0.868 nan 8.310 nan 0.000 0.572 63 E N 0.584 120.787 120.200 0.005 0.000 2.058 63 E HA -0.223 4.130 4.350 0.004 0.000 0.194 63 E C 1.609 178.200 176.600 -0.015 0.000 0.997 63 E CA 1.612 58.003 56.400 -0.015 0.000 0.801 63 E CB -0.241 29.444 29.700 -0.026 0.000 0.746 63 E HN 0.781 nan 8.360 nan 0.000 0.450 64 E N 0.636 120.832 120.200 -0.006 0.000 2.110 64 E HA -0.177 4.176 4.350 0.004 0.000 0.193 64 E C 1.888 178.495 176.600 0.011 0.000 0.988 64 E CA 1.378 57.772 56.400 -0.010 0.000 0.804 64 E CB -0.025 29.669 29.700 -0.011 0.000 0.745 64 E HN 0.376 nan 8.360 nan 0.000 0.458 65 E N -0.393 119.845 120.200 0.063 0.000 2.072 65 E HA -0.144 4.209 4.350 0.004 0.000 0.191 65 E C 2.011 178.729 176.600 0.196 0.000 0.985 65 E CA 1.102 57.596 56.400 0.157 0.000 0.801 65 E CB -0.125 29.738 29.700 0.273 0.000 0.750 65 E HN 0.278 nan 8.360 nan 0.000 0.452 66 C N 1.039 120.408 119.300 0.114 0.000 2.446 66 C HA -0.067 4.396 4.460 0.004 0.000 0.277 66 C C 2.364 177.331 174.990 -0.038 0.000 1.275 66 C CA 0.522 59.560 59.018 0.033 0.000 1.727 66 C CB -0.547 27.160 27.740 -0.054 0.000 2.010 66 C HN 0.370 nan 8.230 nan 0.000 0.486 67 K N 0.196 120.549 120.400 -0.079 0.000 2.211 67 K HA -0.177 4.146 4.320 0.004 0.000 0.204 67 K C 2.199 178.719 176.600 -0.133 0.000 1.047 67 K CA 1.019 57.223 56.287 -0.138 0.000 0.935 67 K CB -0.170 32.261 32.500 -0.116 0.000 0.728 67 K HN 0.432 nan 8.250 nan 0.000 0.452 68 Q N -0.294 119.446 119.800 -0.100 0.000 2.170 68 Q HA -0.129 4.214 4.340 0.004 0.000 0.203 68 Q C 1.458 177.292 176.000 -0.276 0.000 0.976 68 Q CA 1.560 57.249 55.803 -0.189 0.000 0.858 68 Q CB -0.121 28.481 28.738 -0.226 0.000 0.907 68 Q HN 0.490 nan 8.270 nan 0.000 0.433 69 Y N 0.136 120.336 120.300 -0.167 0.000 2.546 69 Y HA 0.008 4.561 4.550 0.004 0.000 0.287 69 Y C 2.171 177.939 175.900 -0.220 0.000 1.158 69 Y CA 0.401 58.393 58.100 -0.179 0.000 1.307 69 Y CB 0.121 38.462 38.460 -0.199 0.000 1.036 69 Y HN 0.027 nan 8.280 nan 0.000 0.532 70 K N 0.763 121.061 120.400 -0.170 0.000 2.074 70 K HA -0.241 4.082 4.320 0.004 0.000 0.209 70 K C 2.230 178.586 176.600 -0.407 0.000 1.048 70 K CA 1.421 57.502 56.287 -0.342 0.000 0.926 70 K CB -0.204 32.062 32.500 -0.390 0.000 0.713 70 K HN 0.292 nan 8.250 nan 0.000 0.444 71 A N 0.257 122.930 122.820 -0.245 0.000 1.968 71 A HA -0.054 4.269 4.320 0.004 0.000 0.217 71 A C 2.134 179.668 177.584 -0.084 0.000 1.169 71 A CA 1.282 53.239 52.037 -0.133 0.000 0.638 71 A CB -0.292 18.645 19.000 -0.106 0.000 0.812 71 A HN 0.171 nan 8.150 nan 0.000 0.446 72 V N -0.555 119.301 119.914 -0.097 0.000 2.358 72 V HA -0.191 3.932 4.120 0.004 0.000 0.246 72 V C 2.523 178.563 176.094 -0.091 0.000 1.047 72 V CA 1.819 64.091 62.300 -0.047 0.000 1.035 72 V CB -0.819 31.018 31.823 0.023 0.000 0.658 72 V HN 0.345 nan 8.190 nan 0.000 0.452 73 V N -0.910 118.906 119.914 -0.163 0.000 2.295 73 V HA -0.255 3.867 4.120 0.004 0.000 0.246 73 V C 2.357 178.278 176.094 -0.289 0.000 1.049 73 V CA 2.032 64.097 62.300 -0.391 0.000 1.024 73 V CB -0.771 30.880 31.823 -0.288 0.000 0.648 73 V HN 0.471 nan 8.190 nan 0.000 0.447 74 Y N 0.213 120.391 120.300 -0.205 0.000 2.181 74 Y HA -0.169 4.383 4.550 0.005 0.000 0.288 74 Y C 2.956 178.763 175.900 -0.156 0.000 1.146 74 Y CA 1.254 59.246 58.100 -0.179 0.000 1.164 74 Y CB -1.231 37.164 38.460 -0.109 0.000 0.982 74 Y HN 0.281 nan 8.280 nan 0.000 0.515 75 S N -0.045 115.684 115.700 0.049 0.000 2.383 75 S HA -0.179 4.293 4.470 0.004 0.000 0.227 75 S C 1.808 176.397 174.600 -0.019 0.000 1.026 75 S CA 1.517 59.724 58.200 0.012 0.000 0.981 75 S CB -0.472 62.736 63.200 0.013 0.000 0.818 75 S HN 0.615 nan 8.310 nan 0.000 0.472 76 N N -0.242 118.422 118.700 -0.061 0.000 2.166 76 N HA -0.076 4.667 4.740 0.004 0.000 0.186 76 N C 1.608 177.095 175.510 -0.039 0.000 1.019 76 N CA 1.679 54.709 53.050 -0.034 0.000 0.856 76 N CB -0.204 38.266 38.487 -0.029 0.000 0.993 76 N HN 0.396 nan 8.380 nan 0.000 0.426 77 T N 1.635 116.108 114.554 -0.135 0.000 2.737 77 T HA -0.041 4.312 4.350 0.004 0.000 0.265 77 T C 1.919 176.560 174.700 -0.098 0.000 1.038 77 T CA 0.511 62.540 62.100 -0.118 0.000 1.144 77 T CB -0.050 68.719 68.868 -0.166 0.000 0.866 77 T HN 0.121 nan 8.240 nan 0.000 0.434 78 I N 1.587 122.104 120.570 -0.088 0.000 2.179 78 I HA -0.160 4.012 4.170 0.004 0.000 0.242 78 I C 2.561 178.646 176.117 -0.052 0.000 1.088 78 I CA 1.546 62.793 61.300 -0.088 0.000 1.357 78 I CB -1.023 36.930 38.000 -0.078 0.000 1.051 78 I HN 0.387 nan 8.210 nan 0.000 0.409 79 Q N -0.167 119.625 119.800 -0.013 0.000 2.096 79 Q HA -0.185 4.158 4.340 0.004 0.000 0.204 79 Q C 2.383 178.411 176.000 0.048 0.000 0.982 79 Q CA 2.116 57.935 55.803 0.028 0.000 0.850 79 Q CB -0.067 28.698 28.738 0.046 0.000 0.901 79 Q HN 0.424 nan 8.270 nan 0.000 0.422 80 S N 0.728 116.452 115.700 0.041 0.000 2.348 80 S HA -0.158 4.314 4.470 0.004 0.000 0.221 80 S C 1.870 176.512 174.600 0.069 0.000 1.033 80 S CA 1.071 59.314 58.200 0.071 0.000 1.010 80 S CB -0.247 62.978 63.200 0.040 0.000 0.891 80 S HN 0.269 nan 8.310 nan 0.000 0.442 81 I N 1.695 122.261 120.570 -0.007 0.000 2.394 81 I HA -0.067 4.106 4.170 0.004 0.000 0.251 81 I C 1.788 177.924 176.117 0.031 0.000 1.136 81 I CA 1.048 62.356 61.300 0.012 0.000 1.425 81 I CB -0.255 37.713 38.000 -0.053 0.000 1.079 81 I HN 0.253 nan 8.210 nan 0.000 0.425 82 I N 0.060 120.628 120.570 -0.004 0.000 2.252 82 I HA -0.234 3.938 4.170 0.004 0.000 0.245 82 I C 2.541 178.709 176.117 0.084 0.000 1.102 82 I CA 1.133 62.444 61.300 0.019 0.000 1.385 82 I CB -0.572 37.435 38.000 0.012 0.000 1.064 82 I HN 0.240 nan 8.210 nan 0.000 0.414 83 A N 1.063 123.939 122.820 0.092 0.000 1.933 83 A HA -0.168 4.155 4.320 0.004 0.000 0.218 83 A C 2.263 179.844 177.584 -0.005 0.000 1.175 83 A CA 1.452 53.546 52.037 0.095 0.000 0.628 83 A CB -0.753 18.361 19.000 0.190 0.000 0.814 83 A HN 0.387 nan 8.150 nan 0.000 0.444 84 I N -0.497 120.126 120.570 0.090 0.000 2.252 84 I HA -0.227 3.946 4.170 0.004 0.000 0.245 84 I C 2.226 178.321 176.117 -0.036 0.000 1.102 84 I CA 1.211 62.550 61.300 0.065 0.000 1.385 84 I CB -0.290 37.879 38.000 0.280 0.000 1.064 84 I HN 0.285 nan 8.210 nan 0.000 0.414 85 I N -0.080 120.517 120.570 0.045 0.000 2.315 85 I HA -0.221 3.951 4.170 0.004 0.000 0.248 85 I C 2.746 178.878 176.117 0.025 0.000 1.117 85 I CA 0.818 62.159 61.300 0.068 0.000 1.404 85 I CB -0.397 37.720 38.000 0.194 0.000 1.071 85 I HN 0.178 nan 8.210 nan 0.000 0.419 86 R N 1.121 121.633 120.500 0.020 0.000 2.073 86 R HA -0.143 4.199 4.340 0.004 0.000 0.234 86 R C 2.356 178.582 176.300 -0.124 0.000 1.134 86 R CA 1.774 57.868 56.100 -0.011 0.000 0.952 86 R CB -0.653 29.646 30.300 -0.000 0.000 0.850 86 R HN 0.371 nan 8.270 nan 0.000 0.433 87 A N 0.794 123.440 122.820 -0.291 0.000 1.908 87 A HA -0.196 4.126 4.320 0.004 0.000 0.218 87 A C 2.336 179.767 177.584 -0.255 0.000 1.181 87 A CA 1.810 53.577 52.037 -0.452 0.000 0.627 87 A CB -0.483 17.789 19.000 -1.214 0.000 0.818 87 A HN 0.290 nan 8.150 nan 0.000 0.445 88 M N -0.683 118.790 119.600 -0.212 0.000 2.149 88 M HA -0.144 4.339 4.480 0.004 0.000 0.261 88 M C 2.234 178.448 176.300 -0.145 0.000 1.064 88 M CA 1.491 56.680 55.300 -0.184 0.000 1.102 88 M CB -0.517 31.916 32.600 -0.277 0.000 1.369 88 M HN 0.530 nan 8.290 nan 0.000 0.408 89 G N -0.476 108.257 108.800 -0.111 0.000 2.394 89 G HA2 -0.179 3.784 3.960 0.004 0.000 0.215 89 G HA3 -0.179 3.784 3.960 0.004 0.000 0.215 89 G C 1.566 176.432 174.900 -0.056 0.000 1.165 89 G CA 0.506 45.565 45.100 -0.069 0.000 0.784 89 G HN 0.337 nan 8.290 nan 0.000 0.535 90 R N -0.209 120.253 120.500 -0.063 0.000 2.081 90 R HA 0.129 4.471 4.340 0.004 0.000 0.235 90 R C 2.260 178.540 176.300 -0.033 0.000 1.131 90 R CA 0.952 57.026 56.100 -0.042 0.000 0.960 90 R CB -0.268 30.005 30.300 -0.045 0.000 0.856 90 R HN 0.363 nan 8.270 nan 0.000 0.436 91 L N 0.311 121.506 121.223 -0.045 0.000 2.558 91 L HA 0.132 4.474 4.340 0.004 0.000 0.225 91 L C 0.190 177.041 176.870 -0.031 0.000 1.128 91 L CA 0.194 55.019 54.840 -0.025 0.000 0.868 91 L CB 0.038 42.090 42.059 -0.013 0.000 1.006 91 L HN 0.162 nan 8.230 nan 0.000 0.454 92 K N 1.249 121.621 120.400 -0.047 0.000 3.239 92 K HA -0.143 4.179 4.320 0.004 0.000 0.270 92 K C -0.522 176.044 176.600 -0.056 0.000 1.049 92 K CA 0.448 56.708 56.287 -0.046 0.000 0.769 92 K CB -1.512 30.973 32.500 -0.026 0.000 1.305 92 K HN 0.287 nan 8.250 nan 0.000 0.469 93 I N 1.346 121.861 120.570 -0.091 0.000 2.354 93 I HA 0.186 4.358 4.170 0.004 0.000 0.292 93 I C 0.581 176.594 176.117 -0.173 0.000 0.989 93 I CA -0.767 60.471 61.300 -0.104 0.000 1.188 93 I CB 1.276 39.215 38.000 -0.100 0.000 1.342 93 I HN 0.047 nan 8.210 nan 0.000 0.457 94 D N 5.251 125.578 120.400 -0.122 0.000 2.312 94 D HA 0.294 4.936 4.640 0.004 0.000 0.248 94 D C -0.220 175.996 176.300 -0.140 0.000 1.086 94 D CA -0.107 53.821 54.000 -0.119 0.000 0.948 94 D CB 1.137 41.931 40.800 -0.009 0.000 1.162 94 D HN 0.063 nan 8.370 nan 0.000 0.446 95 F N 0.144 120.105 119.950 0.018 0.000 2.490 95 F HA 0.207 4.737 4.527 0.004 0.000 0.336 95 F C 1.878 177.683 175.800 0.009 0.000 1.178 95 F CA 0.004 58.014 58.000 0.017 0.000 1.301 95 F CB 0.499 39.511 39.000 0.020 0.000 1.175 95 F HN 0.381 nan 8.300 nan 0.000 0.593 96 G N 0.054 108.981 108.800 0.211 0.000 2.404 96 G HA2 -0.077 3.885 3.960 0.004 0.000 0.214 96 G HA3 -0.077 3.885 3.960 0.004 0.000 0.214 96 G C -0.336 174.621 174.900 0.094 0.000 1.189 96 G CA 0.363 45.528 45.100 0.108 0.000 0.789 96 G HN 0.516 nan 8.290 nan 0.000 0.533 97 D N -0.543 119.913 120.400 0.095 0.000 2.192 97 D HA 0.572 5.214 4.640 0.004 0.000 0.246 97 D C 1.033 177.359 176.300 0.042 0.000 1.042 97 D CA -0.061 53.967 54.000 0.047 0.000 0.847 97 D CB 1.800 42.607 40.800 0.013 0.000 1.186 97 D HN 0.077 nan 8.370 nan 0.000 0.461 98 A N 1.982 124.820 122.820 0.030 0.000 1.978 98 A HA -0.087 4.235 4.320 0.004 0.000 0.220 98 A C 2.008 179.557 177.584 -0.059 0.000 1.170 98 A CA 1.841 53.888 52.037 0.017 0.000 0.636 98 A CB -0.614 18.399 19.000 0.021 0.000 0.810 98 A HN 0.614 nan 8.150 nan 0.000 0.448 99 A N -0.208 122.573 122.820 -0.066 0.000 2.084 99 A HA -0.194 4.129 4.320 0.004 0.000 0.221 99 A C 2.061 179.538 177.584 -0.178 0.000 1.161 99 A CA 1.434 53.414 52.037 -0.094 0.000 0.653 99 A CB -0.457 18.505 19.000 -0.063 0.000 0.802 99 A HN 0.438 nan 8.150 nan 0.000 0.457 100 R N -0.337 119.994 120.500 -0.281 0.000 2.193 100 R HA -0.050 4.293 4.340 0.004 0.000 0.229 100 R C 2.253 178.109 176.300 -0.741 0.000 1.110 100 R CA 1.147 56.940 56.100 -0.512 0.000 0.988 100 R CB -1.117 28.775 30.300 -0.680 0.000 0.871 100 R HN 0.555 nan 8.270 nan 0.000 0.458 101 A N 1.736 124.191 122.820 -0.608 0.000 1.940 101 A HA -0.181 4.141 4.320 0.004 0.000 0.219 101 A C 1.627 179.094 177.584 -0.195 0.000 1.176 101 A CA 1.739 53.548 52.037 -0.379 0.000 0.631 101 A CB -0.234 18.693 19.000 -0.123 0.000 0.814 101 A HN 0.230 nan 8.150 nan 0.000 0.446 102 D N -0.116 120.185 120.400 -0.164 0.000 2.149 102 D HA -0.101 4.542 4.640 0.004 0.000 0.201 102 D C 1.021 177.267 176.300 -0.090 0.000 0.972 102 D CA 1.169 55.114 54.000 -0.091 0.000 0.835 102 D CB -0.341 40.415 40.800 -0.074 0.000 0.966 102 D HN 0.358 nan 8.370 nan 0.000 0.476 103 D N 1.206 121.521 120.400 -0.142 0.000 2.117 103 D HA -0.070 4.572 4.640 0.004 0.000 0.198 103 D C 2.128 178.371 176.300 -0.094 0.000 0.982 103 D CA 0.947 54.876 54.000 -0.117 0.000 0.828 103 D CB -0.226 40.493 40.800 -0.134 0.000 0.967 103 D HN 0.086 nan 8.370 nan 0.000 0.464 104 A N 0.770 123.520 122.820 -0.117 0.000 1.933 104 A HA -0.194 4.128 4.320 0.004 0.000 0.218 104 A C 2.188 179.876 177.584 0.175 0.000 1.175 104 A CA 1.405 53.461 52.037 0.031 0.000 0.628 104 A CB -0.421 18.657 19.000 0.130 0.000 0.814 104 A HN 0.097 nan 8.150 nan 0.000 0.444 105 R N -1.246 119.327 120.500 0.122 0.000 2.062 105 R HA -0.099 4.243 4.340 0.004 0.000 0.229 105 R C 2.221 178.601 176.300 0.133 0.000 1.128 105 R CA 1.261 57.459 56.100 0.165 0.000 0.960 105 R CB -0.188 30.152 30.300 0.068 0.000 0.855 105 R HN 0.414 nan 8.270 nan 0.000 0.432 106 Q N 0.604 120.429 119.800 0.040 0.000 2.226 106 Q HA -0.147 4.196 4.340 0.004 0.000 0.204 106 Q C 2.004 177.992 176.000 -0.020 0.000 0.975 106 Q CA 0.815 56.623 55.803 0.008 0.000 0.866 106 Q CB -0.246 28.478 28.738 -0.024 0.000 0.915 106 Q HN 0.239 nan 8.270 nan 0.000 0.440 107 L N -0.168 121.012 121.223 -0.072 0.000 1.970 107 L HA -0.175 4.168 4.340 0.004 0.000 0.212 107 L C 1.941 178.665 176.870 -0.243 0.000 1.071 107 L CA 1.808 56.514 54.840 -0.222 0.000 0.751 107 L CB -0.814 41.004 42.059 -0.401 0.000 0.889 107 L HN 0.070 nan 8.230 nan 0.000 0.432 108 F N -1.379 118.572 119.950 0.000 0.000 2.216 108 F HA -0.186 4.344 4.527 0.004 0.000 0.300 108 F C 2.404 178.202 175.800 -0.004 0.000 1.085 108 F CA 1.375 59.376 58.000 0.003 0.000 1.326 108 F CB -1.120 37.886 39.000 0.009 0.000 1.027 108 F HN -0.089 nan 8.300 nan 0.000 0.497 109 V N 0.120 120.121 119.914 0.145 0.000 2.343 109 V HA -0.261 3.862 4.120 0.004 0.000 0.247 109 V C 2.074 178.187 176.094 0.031 0.000 1.051 109 V CA 1.755 64.100 62.300 0.075 0.000 1.036 109 V CB -0.541 31.310 31.823 0.048 0.000 0.654 109 V HN 0.308 nan 8.190 nan 0.000 0.451 110 L N -0.378 120.843 121.223 -0.003 0.000 2.529 110 L HA 0.226 4.568 4.340 0.004 0.000 0.223 110 L C 2.482 179.330 176.870 -0.036 0.000 1.113 110 L CA 0.690 55.514 54.840 -0.027 0.000 0.861 110 L CB -0.620 41.410 42.059 -0.048 0.000 1.012 110 L HN 0.249 nan 8.230 nan 0.000 0.461 111 A N 1.005 123.799 122.820 -0.042 0.000 1.958 111 A HA -0.214 4.108 4.320 0.004 0.000 0.221 111 A C 2.438 180.018 177.584 -0.007 0.000 1.178 111 A CA 1.954 53.961 52.037 -0.050 0.000 0.642 111 A CB -1.281 17.684 19.000 -0.057 0.000 0.816 111 A HN 0.435 nan 8.150 nan 0.000 0.453 112 G N -0.523 108.289 108.800 0.020 0.000 2.503 112 G HA2 -0.110 3.853 3.960 0.004 0.000 0.221 112 G HA3 -0.110 3.853 3.960 0.004 0.000 0.221 112 G C 1.729 176.662 174.900 0.056 0.000 1.131 112 G CA 1.678 46.800 45.100 0.038 0.000 0.756 112 G HN 0.913 nan 8.290 nan 0.000 0.572 113 A N 1.194 124.043 122.820 0.048 0.000 1.877 113 A HA 0.247 4.570 4.320 0.004 0.000 0.216 113 A C 2.865 180.549 177.584 0.167 0.000 1.186 113 A CA 2.333 54.439 52.037 0.116 0.000 0.620 113 A CB -0.899 18.141 19.000 0.066 0.000 0.822 113 A HN 0.931 nan 8.150 nan 0.000 0.443 114 A N -0.178 122.669 122.820 0.045 0.000 1.948 114 A HA -0.209 4.113 4.320 0.004 0.000 0.220 114 A C 1.842 179.486 177.584 0.100 0.000 1.177 114 A CA 1.997 54.037 52.037 0.004 0.000 0.636 114 A CB -0.534 18.408 19.000 -0.097 0.000 0.815 114 A HN 0.603 nan 8.150 nan 0.000 0.449 115 E N -0.182 120.067 120.200 0.082 0.000 2.204 115 E HA -0.115 4.237 4.350 0.004 0.000 0.194 115 E C 1.542 178.195 176.600 0.088 0.000 0.989 115 E CA 1.090 57.535 56.400 0.075 0.000 0.824 115 E CB 0.008 29.743 29.700 0.058 0.000 0.756 115 E HN 0.521 nan 8.360 nan 0.000 0.477 116 E N -0.767 119.524 120.200 0.151 0.000 2.489 116 E HA 0.077 4.430 4.350 0.004 0.000 0.193 116 E C 0.883 177.482 176.600 -0.003 0.000 1.057 116 E CA 0.658 57.167 56.400 0.182 0.000 0.866 116 E CB 0.759 30.689 29.700 0.383 0.000 0.916 116 E HN 0.307 nan 8.360 nan 0.000 0.500 117 G N 0.921 109.709 108.800 -0.020 0.000 2.131 117 G HA2 -0.216 3.746 3.960 0.004 0.000 0.201 117 G HA3 -0.216 3.746 3.960 0.004 0.000 0.201 117 G C -0.265 174.428 174.900 -0.345 0.000 1.000 117 G CA -0.384 44.605 45.100 -0.186 0.000 0.680 117 G HN 0.126 nan 8.290 nan 0.000 0.514 118 F N -0.872 119.211 119.950 0.222 0.000 2.532 118 F HA 0.839 5.369 4.527 0.005 0.000 0.321 118 F C 0.246 175.927 175.800 -0.198 0.000 1.089 118 F CA -1.387 56.666 58.000 0.088 0.000 0.926 118 F CB 2.274 41.292 39.000 0.029 0.000 1.168 118 F HN 0.008 nan 8.300 nan 0.000 0.459 119 M N 3.429 122.960 119.600 -0.114 0.000 1.996 119 M HA 0.277 4.760 4.480 0.004 0.000 0.268 119 M C -0.489 175.732 176.300 -0.131 0.000 0.888 119 M CA -0.677 54.401 55.300 -0.370 0.000 0.939 119 M CB 0.538 32.656 32.600 -0.804 0.000 1.736 119 M HN 0.611 nan 8.290 nan 0.000 0.407 120 T N 1.060 115.566 114.554 -0.080 0.000 2.918 120 T HA 0.592 4.944 4.350 0.004 0.000 0.302 120 T C 1.336 175.997 174.700 -0.066 0.000 1.045 120 T CA -0.077 61.996 62.100 -0.045 0.000 1.114 120 T CB 1.207 70.052 68.868 -0.039 0.000 0.965 120 T HN 0.712 nan 8.240 nan 0.000 0.540 121 A N 1.279 124.073 122.820 -0.043 0.000 1.917 121 A HA -0.180 4.143 4.320 0.004 0.000 0.219 121 A C 2.295 179.848 177.584 -0.052 0.000 1.182 121 A CA 2.099 54.110 52.037 -0.044 0.000 0.633 121 A CB -1.106 17.878 19.000 -0.027 0.000 0.819 121 A HN 1.056 nan 8.150 nan 0.000 0.448 122 E N -0.697 119.474 120.200 -0.048 0.000 2.051 122 E HA -0.213 4.139 4.350 0.004 0.000 0.192 122 E C 1.929 178.491 176.600 -0.064 0.000 0.991 122 E CA 1.499 57.870 56.400 -0.049 0.000 0.799 122 E CB -0.217 29.458 29.700 -0.043 0.000 0.748 122 E HN 0.485 nan 8.360 nan 0.000 0.449 123 L N 0.755 121.930 121.223 -0.079 0.000 2.093 123 L HA -0.018 4.324 4.340 0.004 0.000 0.208 123 L C 2.235 179.036 176.870 -0.115 0.000 1.085 123 L CA 2.022 56.801 54.840 -0.101 0.000 0.755 123 L CB -0.624 41.363 42.059 -0.120 0.000 0.904 123 L HN 0.176 nan 8.230 nan 0.000 0.435 124 A N -0.298 122.450 122.820 -0.120 0.000 1.877 124 A HA -0.091 4.232 4.320 0.004 0.000 0.216 124 A C 2.359 179.894 177.584 -0.081 0.000 1.186 124 A CA 1.637 53.602 52.037 -0.120 0.000 0.620 124 A CB -1.666 17.266 19.000 -0.114 0.000 0.822 124 A HN 0.514 nan 8.150 nan 0.000 0.443 125 G N -0.729 108.033 108.800 -0.063 0.000 2.442 125 G HA2 -0.122 3.840 3.960 0.004 0.000 0.219 125 G HA3 -0.122 3.840 3.960 0.004 0.000 0.219 125 G C 1.522 176.397 174.900 -0.042 0.000 1.141 125 G CA 1.217 46.291 45.100 -0.044 0.000 0.763 125 G HN 0.319 nan 8.290 nan 0.000 0.554 126 V N 1.070 120.951 119.914 -0.056 0.000 2.295 126 V HA -0.150 3.973 4.120 0.004 0.000 0.246 126 V C 2.798 178.865 176.094 -0.046 0.000 1.049 126 V CA 1.661 63.926 62.300 -0.058 0.000 1.024 126 V CB -0.305 31.474 31.823 -0.074 0.000 0.648 126 V HN 0.416 nan 8.190 nan 0.000 0.447 127 I N -0.843 119.692 120.570 -0.060 0.000 2.315 127 I HA -0.210 3.962 4.170 0.004 0.000 0.248 127 I C 2.585 178.715 176.117 0.023 0.000 1.117 127 I CA 1.379 62.651 61.300 -0.045 0.000 1.404 127 I CB -0.457 37.479 38.000 -0.106 0.000 1.071 127 I HN 0.238 nan 8.210 nan 0.000 0.419 128 K N 1.088 121.494 120.400 0.010 0.000 2.009 128 K HA -0.183 4.140 4.320 0.004 0.000 0.210 128 K C 2.342 179.000 176.600 0.097 0.000 1.049 128 K CA 1.622 57.947 56.287 0.063 0.000 0.929 128 K CB -0.052 32.459 32.500 0.018 0.000 0.714 128 K HN 0.261 nan 8.250 nan 0.000 0.440 129 R N 0.362 120.888 120.500 0.044 0.000 2.092 129 R HA -0.069 4.273 4.340 0.004 0.000 0.231 129 R C 2.460 178.795 176.300 0.058 0.000 1.119 129 R CA 0.996 57.115 56.100 0.031 0.000 0.970 129 R CB -0.286 30.010 30.300 -0.007 0.000 0.864 129 R HN 0.176 nan 8.270 nan 0.000 0.440 130 L N -0.445 120.825 121.223 0.077 0.000 2.046 130 L HA -0.189 4.153 4.340 0.004 0.000 0.208 130 L C 2.448 179.450 176.870 0.221 0.000 1.077 130 L CA 1.255 56.176 54.840 0.134 0.000 0.747 130 L CB -0.502 41.630 42.059 0.122 0.000 0.896 130 L HN 0.442 nan 8.230 nan 0.000 0.432 131 W N 1.240 122.532 121.300 -0.013 0.000 2.363 131 W HA -0.248 4.415 4.660 0.004 0.000 0.296 131 W C 2.006 178.506 176.519 -0.031 0.000 1.212 131 W CA 1.017 58.337 57.345 -0.040 0.000 1.260 131 W CB 0.172 29.584 29.460 -0.080 0.000 1.131 131 W HN 0.017 nan 8.180 nan 0.000 0.530 132 K N 0.827 121.210 120.400 -0.028 0.000 2.432 132 K HA -0.065 4.258 4.320 0.004 0.000 0.196 132 K C -0.086 176.452 176.600 -0.104 0.000 1.038 132 K CA 0.500 56.701 56.287 -0.142 0.000 0.986 132 K CB -0.703 31.772 32.500 -0.042 0.000 0.782 132 K HN 0.041 nan 8.250 nan 0.000 0.485 133 D N -0.907 119.479 120.400 -0.023 0.000 2.414 133 D HA -0.046 4.597 4.640 0.004 0.000 0.242 133 D C 1.123 177.420 176.300 -0.006 0.000 1.129 133 D CA 0.345 54.362 54.000 0.030 0.000 0.885 133 D CB 1.055 41.943 40.800 0.146 0.000 1.198 133 D HN 0.078 nan 8.370 nan 0.000 0.437 134 S N 2.134 117.837 115.700 0.006 0.000 2.368 134 S HA -0.110 4.362 4.470 0.004 0.000 0.225 134 S C 2.067 176.669 174.600 0.003 0.000 1.030 134 S CA 1.069 59.263 58.200 -0.010 0.000 0.999 134 S CB -0.668 62.531 63.200 -0.002 0.000 0.844 134 S HN 0.586 nan 8.310 nan 0.000 0.459 135 G N 0.941 109.758 108.800 0.027 0.000 2.403 135 G HA2 -0.047 3.915 3.960 0.004 0.000 0.216 135 G HA3 -0.047 3.915 3.960 0.004 0.000 0.216 135 G C 1.462 176.360 174.900 -0.004 0.000 1.154 135 G CA 0.800 45.898 45.100 -0.004 0.000 0.784 135 G HN 0.470 nan 8.290 nan 0.000 0.538 136 V N 0.488 120.426 119.914 0.041 0.000 2.287 136 V HA -0.198 3.925 4.120 0.004 0.000 0.248 136 V C 3.015 179.161 176.094 0.087 0.000 1.053 136 V CA 1.868 64.219 62.300 0.085 0.000 1.027 136 V CB -0.313 31.607 31.823 0.162 0.000 0.646 136 V HN 0.292 nan 8.190 nan 0.000 0.447 137 Q N -0.402 119.389 119.800 -0.015 0.000 2.119 137 Q HA -0.088 4.255 4.340 0.004 0.000 0.201 137 Q C 2.432 178.490 176.000 0.097 0.000 0.972 137 Q CA 1.765 57.554 55.803 -0.022 0.000 0.847 137 Q CB -0.665 27.982 28.738 -0.152 0.000 0.903 137 Q HN 0.654 nan 8.270 nan 0.000 0.433 138 A N 0.149 122.999 122.820 0.050 0.000 1.933 138 A HA -0.199 4.124 4.320 0.004 0.000 0.218 138 A C 2.477 180.108 177.584 0.078 0.000 1.175 138 A CA 1.590 53.654 52.037 0.045 0.000 0.628 138 A CB -1.066 17.944 19.000 0.016 0.000 0.814 138 A HN 0.506 nan 8.150 nan 0.000 0.444 139 C N -1.726 117.641 119.300 0.112 0.000 2.475 139 C HA 0.014 4.476 4.460 0.004 0.000 0.279 139 C C 2.397 177.576 174.990 0.314 0.000 1.322 139 C CA 0.868 59.988 59.018 0.169 0.000 1.734 139 C CB -1.518 26.279 27.740 0.095 0.000 2.005 139 C HN 0.661 nan 8.230 nan 0.000 0.495 140 F N 2.680 122.742 119.950 0.186 0.000 2.161 140 F HA -0.065 4.465 4.527 0.004 0.000 0.300 140 F C 1.870 177.751 175.800 0.135 0.000 1.089 140 F CA 1.890 60.032 58.000 0.237 0.000 1.282 140 F CB -0.702 38.417 39.000 0.199 0.000 1.010 140 F HN 0.247 nan 8.300 nan 0.000 0.485 141 N N 0.783 119.413 118.700 -0.116 0.000 2.501 141 N HA 0.002 4.744 4.740 0.004 0.000 0.195 141 N C 0.538 175.951 175.510 -0.161 0.000 1.213 141 N CA 0.451 53.360 53.050 -0.235 0.000 0.864 141 N CB -0.175 38.263 38.487 -0.082 0.000 0.999 141 N HN 0.467 nan 8.380 nan 0.000 0.454 142 R N -0.545 119.899 120.500 -0.093 0.000 2.629 142 R HA 0.118 4.460 4.340 0.004 0.000 0.408 142 R C 1.395 177.603 176.300 -0.153 0.000 1.057 142 R CA 0.007 56.076 56.100 -0.053 0.000 1.119 142 R CB 0.342 30.677 30.300 0.058 0.000 1.403 142 R HN 0.092 nan 8.270 nan 0.000 0.576 143 S N 1.394 116.859 115.700 -0.391 0.000 2.440 143 S HA -0.259 4.214 4.470 0.004 0.000 0.238 143 S C 1.908 176.069 174.600 -0.732 0.000 1.010 143 S CA 1.180 58.831 58.200 -0.914 0.000 0.972 143 S CB -0.226 62.585 63.200 -0.649 0.000 0.774 143 S HN 0.489 nan 8.310 nan 0.000 0.501 144 R N 1.286 121.555 120.500 -0.385 0.000 2.285 144 R HA 0.087 4.429 4.340 0.004 0.000 0.213 144 R C 1.505 177.693 176.300 -0.186 0.000 1.068 144 R CA 1.363 57.307 56.100 -0.260 0.000 1.004 144 R CB -0.565 29.617 30.300 -0.197 0.000 0.873 144 R HN 0.512 nan 8.270 nan 0.000 0.467 145 E N 0.126 120.231 120.200 -0.158 0.000 2.481 145 E HA -0.007 4.345 4.350 0.004 0.000 0.195 145 E C -0.414 176.269 176.600 0.137 0.000 1.047 145 E CA 0.483 56.893 56.400 0.015 0.000 0.867 145 E CB 0.105 29.866 29.700 0.100 0.000 0.858 145 E HN 0.534 nan 8.360 nan 0.000 0.513 146 Y N -2.485 117.814 120.300 -0.002 0.000 3.059 146 Y HA 0.447 5.000 4.550 0.004 0.000 0.301 146 Y C -1.005 174.906 175.900 0.018 0.000 1.677 146 Y CA -1.499 56.610 58.100 0.014 0.000 1.079 146 Y CB 0.610 39.087 38.460 0.028 0.000 1.534 146 Y HN -0.392 nan 8.280 nan 0.000 0.473 147 Q N 1.583 121.531 119.800 0.248 0.000 2.322 147 Q HA 0.596 4.938 4.340 0.004 0.000 0.265 147 Q C -1.811 174.308 176.000 0.198 0.000 0.985 147 Q CA -0.571 55.306 55.803 0.123 0.000 0.849 147 Q CB 2.497 31.307 28.738 0.120 0.000 1.274 147 Q HN 0.731 nan 8.270 nan 0.000 0.449 148 L N 2.640 123.906 121.223 0.071 0.000 2.493 148 L HA 0.417 4.760 4.340 0.004 0.000 0.265 148 L C -0.892 176.038 176.870 0.099 0.000 0.954 148 L CA -0.423 54.499 54.840 0.136 0.000 0.844 148 L CB 1.966 44.102 42.059 0.130 0.000 1.302 148 L HN 0.414 nan 8.230 nan 0.000 0.405 149 N N 2.360 121.137 118.700 0.128 0.000 2.407 149 N HA -0.016 4.727 4.740 0.004 0.000 0.250 149 N C 0.304 175.881 175.510 0.112 0.000 1.236 149 N CA 0.118 53.235 53.050 0.112 0.000 0.879 149 N CB 0.809 39.377 38.487 0.135 0.000 1.088 149 N HN 0.616 nan 8.380 nan 0.000 0.450 150 D N 0.443 120.889 120.400 0.078 0.000 2.178 150 D HA -0.077 4.565 4.640 0.004 0.000 0.201 150 D C 0.868 177.211 176.300 0.071 0.000 0.980 150 D CA 1.293 55.333 54.000 0.067 0.000 0.842 150 D CB 0.049 40.868 40.800 0.031 0.000 0.948 150 D HN 0.383 nan 8.370 nan 0.000 0.472 151 S N 0.329 116.056 115.700 0.044 0.000 2.607 151 S HA 0.124 4.597 4.470 0.004 0.000 0.224 151 S C 1.865 176.507 174.600 0.070 0.000 0.969 151 S CA 0.320 58.505 58.200 -0.025 0.000 0.927 151 S CB 0.233 63.349 63.200 -0.141 0.000 0.772 151 S HN 0.297 nan 8.310 nan 0.000 0.533 152 A N 2.346 125.244 122.820 0.129 0.000 1.859 152 A HA -0.114 4.208 4.320 0.004 0.000 0.217 152 A C 2.408 179.908 177.584 -0.139 0.000 1.198 152 A CA 1.916 53.988 52.037 0.059 0.000 0.629 152 A CB -1.298 17.780 19.000 0.130 0.000 0.830 152 A HN 0.573 nan 8.150 nan 0.000 0.446 153 A N -1.872 120.926 122.820 -0.038 0.000 1.902 153 A HA -0.094 4.229 4.320 0.004 0.000 0.217 153 A C 2.138 179.687 177.584 -0.057 0.000 1.181 153 A CA 1.737 53.731 52.037 -0.072 0.000 0.623 153 A CB -0.873 18.275 19.000 0.247 0.000 0.818 153 A HN 0.814 nan 8.150 nan 0.000 0.443 154 Y N -0.638 119.578 120.300 -0.140 0.000 2.081 154 Y HA -0.323 4.230 4.550 0.004 0.000 0.280 154 Y C 2.168 177.935 175.900 -0.222 0.000 1.163 154 Y CA 2.320 60.289 58.100 -0.218 0.000 1.135 154 Y CB -0.486 37.751 38.460 -0.371 0.000 0.970 154 Y HN 0.375 nan 8.280 nan 0.000 0.498 155 Y N -0.361 119.881 120.300 -0.096 0.000 2.184 155 Y HA -0.134 4.418 4.550 0.004 0.000 0.290 155 Y C 2.417 178.107 175.900 -0.350 0.000 1.129 155 Y CA 1.341 59.315 58.100 -0.210 0.000 1.144 155 Y CB -0.924 37.497 38.460 -0.065 0.000 0.995 155 Y HN 0.098 nan 8.280 nan 0.000 0.513 156 L N -0.069 120.944 121.223 -0.351 0.000 2.083 156 L HA -0.244 4.098 4.340 0.004 0.000 0.209 156 L C 1.841 178.395 176.870 -0.527 0.000 1.083 156 L CA 1.220 55.603 54.840 -0.761 0.000 0.752 156 L CB -0.455 40.544 42.059 -1.766 0.000 0.899 156 L HN 0.262 nan 8.230 nan 0.000 0.433 157 N N -0.721 117.833 118.700 -0.243 0.000 2.409 157 N HA -0.122 4.621 4.740 0.004 0.000 0.179 157 N C 0.783 176.243 175.510 -0.083 0.000 1.032 157 N CA 0.908 53.965 53.050 0.011 0.000 0.898 157 N CB -0.010 38.519 38.487 0.071 0.000 0.971 157 N HN 0.237 nan 8.380 nan 0.000 0.441 158 D N 0.201 120.484 120.400 -0.195 0.000 2.388 158 D HA 0.073 4.715 4.640 0.004 0.000 0.221 158 D C 1.549 177.752 176.300 -0.162 0.000 1.133 158 D CA -0.273 53.607 54.000 -0.199 0.000 0.831 158 D CB 0.227 40.821 40.800 -0.342 0.000 0.962 158 D HN 0.013 nan 8.370 nan 0.000 0.502 159 L N 0.617 121.751 121.223 -0.148 0.000 2.129 159 L HA -0.162 4.180 4.340 0.004 0.000 0.212 159 L C 1.683 178.477 176.870 -0.127 0.000 1.087 159 L CA 1.703 56.455 54.840 -0.147 0.000 0.757 159 L CB -0.119 41.858 42.059 -0.138 0.000 0.896 159 L HN 0.011 nan 8.230 nan 0.000 0.434 160 D N -1.020 119.326 120.400 -0.089 0.000 2.117 160 D HA -0.227 4.415 4.640 0.004 0.000 0.197 160 D C 2.266 178.523 176.300 -0.073 0.000 0.987 160 D CA 1.122 55.082 54.000 -0.067 0.000 0.829 160 D CB 0.146 40.922 40.800 -0.040 0.000 0.961 160 D HN 0.348 nan 8.370 nan 0.000 0.460 161 R N 0.825 121.274 120.500 -0.085 0.000 2.062 161 R HA -0.080 4.263 4.340 0.004 0.000 0.229 161 R C 2.697 178.896 176.300 -0.167 0.000 1.128 161 R CA 1.036 57.096 56.100 -0.067 0.000 0.960 161 R CB -0.316 29.958 30.300 -0.043 0.000 0.855 161 R HN 0.265 nan 8.270 nan 0.000 0.432 162 I N -2.038 118.321 120.570 -0.352 0.000 2.830 162 I HA 0.068 4.241 4.170 0.004 0.000 0.263 162 I C 1.792 177.576 176.117 -0.555 0.000 1.230 162 I CA 1.407 62.168 61.300 -0.899 0.000 1.480 162 I CB -0.131 37.449 38.000 -0.699 0.000 1.095 162 I HN 0.057 nan 8.210 nan 0.000 0.455 163 A N 0.180 122.860 122.820 -0.234 0.000 2.195 163 A HA 0.144 4.467 4.320 0.004 0.000 0.210 163 A C 1.192 178.763 177.584 -0.022 0.000 1.165 163 A CA -0.017 51.945 52.037 -0.124 0.000 0.806 163 A CB -0.224 18.691 19.000 -0.140 0.000 0.847 163 A HN 0.434 nan 8.150 nan 0.000 0.482 164 Q N 1.028 120.828 119.800 -0.001 0.000 2.414 164 Q HA 0.122 4.464 4.340 0.004 0.000 0.288 164 Q C -2.308 173.766 176.000 0.123 0.000 1.086 164 Q CA -1.483 54.357 55.803 0.062 0.000 0.943 164 Q CB -0.192 28.592 28.738 0.078 0.000 1.282 164 Q HN 0.330 nan 8.270 nan 0.000 0.438 165 P HA -0.001 nan 4.420 nan 0.000 0.271 165 P C -0.531 176.837 177.300 0.115 0.000 1.216 165 P CA -0.037 63.125 63.100 0.103 0.000 0.771 165 P CB 0.513 32.254 31.700 0.069 0.000 0.864 166 N N -0.487 118.285 118.700 0.120 0.000 2.780 166 N HA -0.235 4.507 4.740 0.004 0.000 0.248 166 N C -0.255 175.311 175.510 0.094 0.000 1.102 166 N CA 0.638 53.738 53.050 0.082 0.000 0.697 166 N CB -2.449 36.069 38.487 0.051 0.000 1.028 166 N HN 0.610 nan 8.380 nan 0.000 0.554 167 Y N 1.218 121.533 120.300 0.024 0.000 2.511 167 Y HA 0.423 4.976 4.550 0.005 0.000 0.332 167 Y C 0.356 176.231 175.900 -0.041 0.000 1.177 167 Y CA 0.004 58.108 58.100 0.006 0.000 1.422 167 Y CB 0.472 38.959 38.460 0.044 0.000 1.271 167 Y HN 0.173 nan 8.280 nan 0.000 0.550 168 I N 8.892 129.044 120.570 -0.697 0.000 2.447 168 I HA 0.319 4.492 4.170 0.004 0.000 0.287 168 I C -2.387 173.205 176.117 -0.875 0.000 1.023 168 I CA -2.308 58.572 61.300 -0.700 0.000 1.083 168 I CB 1.911 39.736 38.000 -0.292 0.000 1.245 168 I HN 0.555 nan 8.210 nan 0.000 0.434 169 P HA 0.007 nan 4.420 nan 0.000 0.262 169 P C -0.066 177.130 177.300 -0.173 0.000 1.182 169 P CA 0.108 62.963 63.100 -0.408 0.000 0.761 169 P CB 0.355 31.912 31.700 -0.238 0.000 0.795 170 T N 0.238 114.777 114.554 -0.025 0.000 2.788 170 T HA 0.083 4.435 4.350 0.004 0.000 0.280 170 T C 1.297 175.968 174.700 -0.048 0.000 0.984 170 T CA -0.534 61.561 62.100 -0.009 0.000 0.972 170 T CB 0.463 69.366 68.868 0.058 0.000 1.039 170 T HN 0.269 nan 8.240 nan 0.000 0.530 171 Q N -0.090 119.686 119.800 -0.041 0.000 2.084 171 Q HA -0.167 4.175 4.340 0.004 0.000 0.202 171 Q C 2.250 178.180 176.000 -0.117 0.000 0.978 171 Q CA 1.768 57.529 55.803 -0.071 0.000 0.844 171 Q CB -0.605 28.119 28.738 -0.023 0.000 0.898 171 Q HN 0.840 nan 8.270 nan 0.000 0.426 172 Q N 1.142 120.906 119.800 -0.060 0.000 2.119 172 Q HA -0.134 4.209 4.340 0.004 0.000 0.201 172 Q C 1.314 177.242 176.000 -0.121 0.000 0.972 172 Q CA 1.526 57.274 55.803 -0.091 0.000 0.847 172 Q CB -0.088 28.651 28.738 0.001 0.000 0.903 172 Q HN 0.247 nan 8.270 nan 0.000 0.433 173 D N -0.820 119.614 120.400 0.056 0.000 2.117 173 D HA -0.133 4.510 4.640 0.004 0.000 0.197 173 D C 1.846 178.153 176.300 0.012 0.000 0.987 173 D CA 1.353 55.480 54.000 0.213 0.000 0.829 173 D CB -0.113 40.882 40.800 0.324 0.000 0.961 173 D HN 0.181 nan 8.370 nan 0.000 0.460 174 V N 1.027 120.805 119.914 -0.227 0.000 2.261 174 V HA -0.210 3.913 4.120 0.004 0.000 0.246 174 V C 2.702 178.500 176.094 -0.494 0.000 1.047 174 V CA 1.101 63.051 62.300 -0.585 0.000 1.015 174 V CB -0.540 30.674 31.823 -1.015 0.000 0.642 174 V HN 0.180 nan 8.190 nan 0.000 0.446 175 L N -0.396 120.599 121.223 -0.379 0.000 2.129 175 L HA -0.188 4.154 4.340 0.004 0.000 0.212 175 L C 2.720 179.442 176.870 -0.246 0.000 1.087 175 L CA 1.420 56.088 54.840 -0.287 0.000 0.757 175 L CB -0.507 41.410 42.059 -0.237 0.000 0.896 175 L HN 0.253 nan 8.230 nan 0.000 0.434 176 R N -0.219 120.114 120.500 -0.278 0.000 2.240 176 R HA 0.021 4.363 4.340 0.004 0.000 0.203 176 R C 0.999 177.283 176.300 -0.026 0.000 1.011 176 R CA 0.628 56.544 56.100 -0.307 0.000 1.007 176 R CB -0.881 28.969 30.300 -0.750 0.000 0.911 176 R HN 0.455 nan 8.270 nan 0.000 0.468 177 T N 0.327 114.924 114.554 0.073 0.000 2.906 177 T HA 0.178 4.530 4.350 0.004 0.000 0.320 177 T C 0.230 174.989 174.700 0.099 0.000 1.088 177 T CA -0.557 61.641 62.100 0.163 0.000 1.120 177 T CB 1.030 69.977 68.868 0.133 0.000 1.000 177 T HN 0.017 nan 8.240 nan 0.000 0.550 178 R N 1.068 121.638 120.500 0.117 0.000 2.451 178 R HA 0.650 4.993 4.340 0.004 0.000 0.307 178 R C -1.880 174.467 176.300 0.078 0.000 0.965 178 R CA -1.028 55.123 56.100 0.086 0.000 0.865 178 R CB 1.268 31.622 30.300 0.089 0.000 1.174 178 R HN 0.688 nan 8.270 nan 0.000 0.455 179 V N 5.013 124.970 119.914 0.071 0.000 2.612 179 V HA 0.411 4.533 4.120 0.004 0.000 0.301 179 V C -0.784 175.345 176.094 0.060 0.000 1.059 179 V CA -0.942 61.395 62.300 0.061 0.000 0.886 179 V CB 1.660 33.516 31.823 0.056 0.000 1.007 179 V HN 0.907 nan 8.190 nan 0.000 0.426 180 K N 3.926 124.360 120.400 0.058 0.000 2.489 180 K HA 0.173 4.496 4.320 0.004 0.000 0.278 180 K C -0.159 176.480 176.600 0.065 0.000 1.000 180 K CA 0.313 56.638 56.287 0.063 0.000 1.012 180 K CB 0.454 32.991 32.500 0.061 0.000 0.903 180 K HN 0.793 nan 8.250 nan 0.000 0.485 181 T N 3.796 118.396 114.554 0.076 0.000 2.728 181 T HA 0.162 4.515 4.350 0.004 0.000 0.296 181 T C -0.418 174.340 174.700 0.095 0.000 0.940 181 T CA -0.574 61.575 62.100 0.082 0.000 1.013 181 T CB 0.818 69.738 68.868 0.087 0.000 0.912 181 T HN 0.695 nan 8.240 nan 0.000 0.484 182 T N 0.563 115.167 114.554 0.083 0.000 2.885 182 T HA 0.823 5.175 4.350 0.004 0.000 0.285 182 T C 0.519 175.272 174.700 0.089 0.000 1.019 182 T CA -0.163 61.990 62.100 0.088 0.000 1.010 182 T CB 1.681 70.589 68.868 0.067 0.000 1.022 182 T HN 1.020 nan 8.240 nan 0.000 0.466 183 G N 1.256 110.119 108.800 0.105 0.000 2.681 183 G HA2 0.064 4.027 3.960 0.004 0.000 0.220 183 G HA3 0.064 4.027 3.960 0.004 0.000 0.220 183 G C -1.169 173.809 174.900 0.129 0.000 1.353 183 G CA -0.364 44.798 45.100 0.104 0.000 0.872 183 G HN 0.964 nan 8.290 nan 0.000 0.557 184 I N 0.056 120.702 120.570 0.127 0.000 2.418 184 I HA 0.522 4.694 4.170 0.004 0.000 0.287 184 I C 0.366 176.557 176.117 0.122 0.000 1.008 184 I CA -0.645 60.751 61.300 0.160 0.000 1.104 184 I CB 1.806 39.937 38.000 0.218 0.000 1.264 184 I HN 0.493 nan 8.210 nan 0.000 0.438 185 V N 6.090 126.066 119.914 0.102 0.000 2.394 185 V HA 0.421 4.544 4.120 0.004 0.000 0.282 185 V C 0.019 176.097 176.094 -0.027 0.000 1.031 185 V CA -0.678 61.648 62.300 0.044 0.000 0.881 185 V CB 1.463 33.312 31.823 0.043 0.000 0.982 185 V HN 0.731 nan 8.190 nan 0.000 0.451 186 E N 3.245 123.382 120.200 -0.106 0.000 2.171 186 E HA 0.621 4.974 4.350 0.004 0.000 0.271 186 E C -1.029 175.501 176.600 -0.116 0.000 0.916 186 E CA -0.407 55.812 56.400 -0.302 0.000 0.774 186 E CB 1.713 31.161 29.700 -0.420 0.000 1.128 186 E HN 0.689 nan 8.360 nan 0.000 0.403 187 T N 3.422 117.948 114.554 -0.046 0.000 2.893 187 T HA 0.396 4.748 4.350 0.004 0.000 0.291 187 T C -1.057 173.833 174.700 0.317 0.000 1.028 187 T CA -0.646 61.524 62.100 0.116 0.000 0.995 187 T CB 1.070 69.995 68.868 0.094 0.000 1.051 187 T HN 0.415 nan 8.240 nan 0.000 0.470 188 H N 1.482 120.603 119.070 0.085 0.000 2.600 188 H HA 0.642 5.200 4.556 0.004 0.000 0.357 188 H C -1.152 174.322 175.328 0.243 0.000 1.106 188 H CA -0.903 55.202 56.048 0.095 0.000 1.193 188 H CB 1.847 31.614 29.762 0.008 0.000 1.594 188 H HN 0.638 nan 8.280 nan 0.000 0.526 189 F N -1.083 118.938 119.950 0.119 0.000 2.703 189 F HA 0.380 4.909 4.527 0.003 0.000 0.308 189 F C -1.279 174.616 175.800 0.158 0.000 1.126 189 F CA -0.939 57.106 58.000 0.075 0.000 0.959 189 F CB 1.066 40.062 39.000 -0.007 0.000 1.297 189 F HN 0.187 nan 8.300 nan 0.000 0.441 190 T N 3.283 117.987 114.554 0.250 0.000 2.829 190 T HA 0.639 4.991 4.350 0.004 0.000 0.282 190 T C -1.824 173.126 174.700 0.416 0.000 0.990 190 T CA -0.165 62.090 62.100 0.258 0.000 1.028 190 T CB 0.986 69.951 68.868 0.162 0.000 0.951 190 T HN 0.581 nan 8.240 nan 0.000 0.460 191 F N 3.033 123.131 119.950 0.248 0.000 2.607 191 F HA 0.386 4.915 4.527 0.004 0.000 0.322 191 F C -0.106 175.841 175.800 0.245 0.000 1.176 191 F CA -1.814 56.308 58.000 0.203 0.000 0.977 191 F CB 1.051 40.073 39.000 0.036 0.000 1.242 191 F HN 0.643 nan 8.300 nan 0.000 0.465 192 K N 5.364 125.684 120.400 -0.133 0.000 3.148 192 K HA -0.237 4.086 4.320 0.004 0.000 0.267 192 K C -0.207 176.326 176.600 -0.112 0.000 0.996 192 K CA 1.187 57.314 56.287 -0.267 0.000 0.737 192 K CB -1.006 31.132 32.500 -0.605 0.000 1.308 192 K HN 0.829 nan 8.250 nan 0.000 0.470 193 D N -2.997 117.402 120.400 -0.000 0.000 2.792 193 D HA -0.195 4.447 4.640 0.004 0.000 0.192 193 D C -0.231 176.025 176.300 -0.073 0.000 1.007 193 D CA 1.364 55.357 54.000 -0.011 0.000 1.020 193 D CB -0.616 40.145 40.800 -0.064 0.000 1.089 193 D HN 0.171 nan 8.370 nan 0.000 0.438 194 L N 1.037 122.224 121.223 -0.059 0.000 2.343 194 L HA 0.387 4.730 4.340 0.004 0.000 0.275 194 L C 0.307 177.183 176.870 0.009 0.000 1.056 194 L CA -0.358 54.353 54.840 -0.215 0.000 0.804 194 L CB 0.920 42.716 42.059 -0.438 0.000 1.203 194 L HN -0.042 nan 8.230 nan 0.000 0.440 195 H N 2.969 121.885 119.070 -0.257 0.000 2.661 195 H HA 0.357 4.915 4.556 0.003 0.000 0.290 195 H C -0.744 174.366 175.328 -0.364 0.000 1.082 195 H CA -0.867 55.060 56.048 -0.202 0.000 1.234 195 H CB 0.037 29.719 29.762 -0.132 0.000 1.387 195 H HN 0.220 nan 8.280 nan 0.000 0.476 196 F N 1.959 121.646 119.950 -0.438 0.000 2.399 196 F HA 0.291 4.820 4.527 0.003 0.000 0.342 196 F C 0.877 176.346 175.800 -0.551 0.000 1.106 196 F CA -0.213 57.432 58.000 -0.592 0.000 1.196 196 F CB 1.023 39.297 39.000 -1.211 0.000 1.163 196 F HN 0.168 nan 8.300 nan 0.000 0.547 197 K N 4.437 124.741 120.400 -0.160 0.000 2.579 197 K HA 0.316 4.638 4.320 0.004 0.000 0.225 197 K C -0.802 175.838 176.600 0.067 0.000 0.992 197 K CA -0.409 55.729 56.287 -0.248 0.000 1.018 197 K CB 1.613 33.982 32.500 -0.219 0.000 1.249 197 K HN 0.625 nan 8.250 nan 0.000 0.489 198 M N 3.708 123.345 119.600 0.062 0.000 2.144 198 M HA 0.382 4.864 4.480 0.004 0.000 0.356 198 M C -1.410 174.884 176.300 -0.011 0.000 1.217 198 M CA -0.356 55.051 55.300 0.179 0.000 1.087 198 M CB 0.400 33.157 32.600 0.263 0.000 1.609 198 M HN 0.299 nan 8.290 nan 0.000 0.467 199 F N 2.799 122.810 119.950 0.101 0.000 2.480 199 F HA 0.504 5.034 4.527 0.004 0.000 0.329 199 F C -0.195 175.625 175.800 0.032 0.000 1.091 199 F CA -0.744 57.304 58.000 0.081 0.000 0.972 199 F CB 1.384 40.439 39.000 0.092 0.000 1.150 199 F HN 0.468 nan 8.300 nan 0.000 0.467 200 D N 1.803 122.308 120.400 0.176 0.000 2.780 200 D HA 0.641 5.284 4.640 0.004 0.000 0.242 200 D C -1.450 174.905 176.300 0.091 0.000 1.135 200 D CA -0.383 53.665 54.000 0.080 0.000 0.859 200 D CB 2.078 42.908 40.800 0.049 0.000 1.530 200 D HN 0.395 nan 8.370 nan 0.000 0.493 201 V N 0.061 119.999 119.914 0.040 0.000 3.160 201 V HA 0.977 5.100 4.120 0.004 0.000 0.310 201 V C 0.490 176.679 176.094 0.157 0.000 1.181 201 V CA -0.853 61.507 62.300 0.101 0.000 1.047 201 V CB 1.338 33.198 31.823 0.062 0.000 1.068 201 V HN 0.598 nan 8.190 nan 0.000 0.441 202 G N 0.071 109.024 108.800 0.254 0.000 2.432 202 G HA2 0.484 4.447 3.960 0.004 0.000 0.257 202 G HA3 0.484 4.447 3.960 0.004 0.000 0.257 202 G C 0.774 175.943 174.900 0.448 0.000 1.238 202 G CA 0.043 45.302 45.100 0.264 0.000 0.838 202 G HN 1.573 nan 8.290 nan 0.000 0.547 203 G N 0.399 109.401 108.800 0.338 0.000 2.887 203 G HA2 0.115 4.078 3.960 0.004 0.000 0.211 203 G HA3 0.115 4.078 3.960 0.004 0.000 0.211 203 G C 0.809 175.822 174.900 0.188 0.000 1.152 203 G CA -0.085 45.256 45.100 0.402 0.000 0.769 203 G HN 0.555 nan 8.290 nan 0.000 0.541 204 Q N 0.011 119.887 119.800 0.126 0.000 2.428 204 Q HA 0.293 4.636 4.340 0.004 0.000 0.276 204 Q C 1.722 177.720 176.000 -0.003 0.000 1.059 204 Q CA 0.148 55.987 55.803 0.060 0.000 0.923 204 Q CB 0.615 29.388 28.738 0.058 0.000 1.283 204 Q HN 0.212 nan 8.270 nan 0.000 0.447 205 R N 0.100 120.585 120.500 -0.024 0.000 2.117 205 R HA -0.208 4.134 4.340 0.004 0.000 0.243 205 R C 2.041 178.296 176.300 -0.075 0.000 1.143 205 R CA 1.696 57.754 56.100 -0.071 0.000 0.968 205 R CB -0.332 29.944 30.300 -0.040 0.000 0.863 205 R HN 0.830 nan 8.270 nan 0.000 0.444 206 S N 0.457 116.139 115.700 -0.029 0.000 2.442 206 S HA -0.097 4.376 4.470 0.004 0.000 0.236 206 S C 1.482 176.074 174.600 -0.014 0.000 1.007 206 S CA 0.929 59.120 58.200 -0.016 0.000 0.965 206 S CB 0.038 63.244 63.200 0.009 0.000 0.773 206 S HN 0.239 nan 8.310 nan 0.000 0.504 207 E N 1.023 121.219 120.200 -0.008 0.000 2.340 207 E HA 0.147 4.499 4.350 0.004 0.000 0.194 207 E C 2.049 178.605 176.600 -0.073 0.000 0.996 207 E CA 0.008 56.431 56.400 0.038 0.000 0.869 207 E CB -0.209 29.576 29.700 0.141 0.000 0.835 207 E HN 0.515 nan 8.360 nan 0.000 0.493 208 R N 1.469 121.768 120.500 -0.336 0.000 2.170 208 R HA -0.170 4.173 4.340 0.004 0.000 0.242 208 R C 2.076 178.081 176.300 -0.492 0.000 1.145 208 R CA 1.193 56.785 56.100 -0.847 0.000 0.984 208 R CB -0.549 29.316 30.300 -0.726 0.000 0.869 208 R HN 0.320 nan 8.270 nan 0.000 0.455 209 K N 0.834 121.102 120.400 -0.220 0.000 2.288 209 K HA -0.067 4.255 4.320 0.004 0.000 0.201 209 K C 1.442 177.984 176.600 -0.096 0.000 1.048 209 K CA 1.097 57.300 56.287 -0.140 0.000 0.956 209 K CB -0.014 32.439 32.500 -0.078 0.000 0.746 209 K HN 0.083 nan 8.250 nan 0.000 0.461 210 K N -0.284 120.143 120.400 0.045 0.000 2.418 210 K HA -0.015 4.308 4.320 0.004 0.000 0.195 210 K C 1.299 178.008 176.600 0.181 0.000 1.035 210 K CA 0.350 56.750 56.287 0.188 0.000 1.003 210 K CB 0.009 32.677 32.500 0.280 0.000 0.793 210 K HN 0.162 nan 8.250 nan 0.000 0.494 211 W N 1.839 123.046 121.300 -0.155 0.000 2.318 211 W HA -0.186 4.477 4.660 0.005 0.000 0.313 211 W C 1.784 177.870 176.519 -0.723 0.000 1.221 211 W CA 0.788 58.013 57.345 -0.201 0.000 1.266 211 W CB -0.908 28.524 29.460 -0.047 0.000 1.150 211 W HN 0.092 nan 8.180 nan 0.000 0.496 212 I N -2.255 117.824 120.570 -0.819 0.000 2.657 212 I HA -0.254 3.918 4.170 0.004 0.000 0.261 212 I C 2.034 177.715 176.117 -0.728 0.000 1.212 212 I CA 1.649 62.162 61.300 -1.311 0.000 1.453 212 I CB -1.472 36.031 38.000 -0.828 0.000 1.092 212 I HN 0.015 nan 8.210 nan 0.000 0.452 213 H N 0.178 119.093 119.070 -0.258 0.000 2.462 213 H HA 0.082 4.640 4.556 0.004 0.000 0.292 213 H C 2.061 177.371 175.328 -0.030 0.000 1.049 213 H CA 1.222 57.211 56.048 -0.098 0.000 1.334 213 H CB -0.249 29.499 29.762 -0.024 0.000 1.404 213 H HN 0.449 nan 8.280 nan 0.000 0.544 214 C N 0.689 120.038 119.300 0.082 0.000 2.539 214 C HA 0.016 4.479 4.460 0.004 0.000 0.268 214 C C 2.102 177.313 174.990 0.367 0.000 1.395 214 C CA -0.388 58.717 59.018 0.145 0.000 1.757 214 C CB -1.366 26.472 27.740 0.163 0.000 1.851 214 C HN 0.324 nan 8.230 nan 0.000 0.545 215 F N 1.814 121.839 119.950 0.126 0.000 2.529 215 F HA 0.004 4.534 4.527 0.004 0.000 0.297 215 F C 1.243 177.328 175.800 0.474 0.000 1.114 215 F CA 0.644 58.814 58.000 0.284 0.000 1.467 215 F CB -1.061 37.913 39.000 -0.043 0.000 1.096 215 F HN 0.286 nan 8.300 nan 0.000 0.586 216 E N -0.103 120.347 120.200 0.417 0.000 2.289 216 E HA 0.410 4.763 4.350 0.004 0.000 0.278 216 E C 1.079 177.786 176.600 0.177 0.000 1.032 216 E CA 0.438 57.048 56.400 0.349 0.000 0.854 216 E CB 0.540 30.366 29.700 0.209 0.000 1.046 216 E HN 0.285 nan 8.360 nan 0.000 0.409 217 G N 3.434 112.307 108.800 0.122 0.000 2.321 217 G HA2 -0.247 3.715 3.960 0.004 0.000 0.287 217 G HA3 -0.247 3.715 3.960 0.004 0.000 0.287 217 G C 0.027 174.932 174.900 0.008 0.000 1.018 217 G CA 0.391 45.502 45.100 0.019 0.000 0.855 217 G HN 0.447 nan 8.290 nan 0.000 0.507 218 V N 0.506 120.449 119.914 0.048 0.000 2.479 218 V HA 0.218 4.340 4.120 0.004 0.000 0.281 218 V C 1.791 177.891 176.094 0.010 0.000 1.031 218 V CA 0.822 63.155 62.300 0.055 0.000 1.038 218 V CB 0.977 32.892 31.823 0.154 0.000 0.981 218 V HN 0.442 nan 8.190 nan 0.000 0.478 219 T N 3.289 117.842 114.554 -0.002 0.000 2.896 219 T HA 0.266 4.618 4.350 0.004 0.000 0.263 219 T C 0.600 175.292 174.700 -0.014 0.000 1.050 219 T CA 1.270 63.355 62.100 -0.025 0.000 1.140 219 T CB 0.171 69.013 68.868 -0.044 0.000 0.877 219 T HN 0.932 nan 8.240 nan 0.000 0.457 220 A N 0.056 122.876 122.820 -0.001 0.000 2.605 220 A HA 0.692 5.015 4.320 0.004 0.000 0.294 220 A C -1.718 175.840 177.584 -0.043 0.000 1.062 220 A CA -0.790 51.239 52.037 -0.012 0.000 0.682 220 A CB 0.997 20.004 19.000 0.012 0.000 1.278 220 A HN 0.263 nan 8.150 nan 0.000 0.410 221 I N 1.674 122.188 120.570 -0.093 0.000 2.404 221 I HA 0.413 4.585 4.170 0.004 0.000 0.293 221 I C -0.724 175.354 176.117 -0.065 0.000 0.992 221 I CA -0.450 60.768 61.300 -0.136 0.000 1.149 221 I CB 1.681 39.508 38.000 -0.288 0.000 1.315 221 I HN 0.495 nan 8.210 nan 0.000 0.446 222 I N 6.613 127.115 120.570 -0.113 0.000 2.388 222 I HA 0.200 4.372 4.170 0.004 0.000 0.281 222 I C -0.705 175.313 176.117 -0.164 0.000 1.046 222 I CA -0.431 60.724 61.300 -0.243 0.000 1.187 222 I CB 0.695 38.421 38.000 -0.456 0.000 1.351 222 I HN 0.399 nan 8.210 nan 0.000 0.472 223 F N 6.657 126.530 119.950 -0.128 0.000 2.421 223 F HA 0.339 4.868 4.527 0.004 0.000 0.358 223 F C 0.273 176.039 175.800 -0.058 0.000 1.115 223 F CA -0.323 57.663 58.000 -0.024 0.000 1.160 223 F CB 0.446 39.562 39.000 0.193 0.000 1.123 223 F HN 0.364 nan 8.300 nan 0.000 0.508 224 C N 5.732 124.810 119.300 -0.372 0.000 2.350 224 C HA 0.753 5.215 4.460 0.004 0.000 0.348 224 C C -0.265 174.611 174.990 -0.190 0.000 1.260 224 C CA -0.865 58.051 59.018 -0.170 0.000 1.966 224 C CB 0.658 28.318 27.740 -0.133 0.000 2.380 224 C HN 0.583 nan 8.230 nan 0.000 0.535 225 V N 2.622 122.485 119.914 -0.084 0.000 2.638 225 V HA 0.621 4.744 4.120 0.004 0.000 0.306 225 V C 0.134 176.192 176.094 -0.060 0.000 1.052 225 V CA -0.440 61.814 62.300 -0.078 0.000 0.885 225 V CB 1.782 33.413 31.823 -0.319 0.000 0.999 225 V HN 1.025 nan 8.190 nan 0.000 0.424 226 A N 4.666 127.491 122.820 0.009 0.000 2.415 226 A HA 0.526 4.849 4.320 0.004 0.000 0.309 226 A C 1.037 178.653 177.584 0.053 0.000 1.356 226 A CA -0.223 51.834 52.037 0.032 0.000 0.998 226 A CB -0.044 18.988 19.000 0.053 0.000 1.145 226 A HN 0.937 nan 8.150 nan 0.000 0.545 227 L N 2.351 123.579 121.223 0.008 0.000 2.081 227 L HA -0.242 4.101 4.340 0.004 0.000 0.212 227 L C 2.687 179.734 176.870 0.295 0.000 1.080 227 L CA 1.997 56.814 54.840 -0.038 0.000 0.754 227 L CB -0.238 41.622 42.059 -0.332 0.000 0.893 227 L HN 0.854 nan 8.230 nan 0.000 0.433 228 S N -2.009 113.885 115.700 0.323 0.000 2.555 228 S HA -0.120 4.352 4.470 0.004 0.000 0.230 228 S C 1.262 175.904 174.600 0.072 0.000 0.978 228 S CA 0.673 59.064 58.200 0.318 0.000 0.934 228 S CB -0.326 62.998 63.200 0.206 0.000 0.766 228 S HN 0.337 nan 8.310 nan 0.000 0.533 229 D N 1.515 121.975 120.400 0.100 0.000 2.378 229 D HA -0.001 4.642 4.640 0.004 0.000 0.227 229 D C 1.356 177.650 176.300 -0.010 0.000 1.012 229 D CA 0.396 54.410 54.000 0.022 0.000 0.905 229 D CB -0.402 40.441 40.800 0.071 0.000 0.895 229 D HN 0.806 nan 8.370 nan 0.000 0.532 230 Y N 0.672 121.021 120.300 0.082 0.000 2.333 230 Y HA -0.117 4.436 4.550 0.004 0.000 0.290 230 Y C 1.047 176.925 175.900 -0.037 0.000 1.144 230 Y CA 1.193 59.311 58.100 0.030 0.000 1.228 230 Y CB -0.498 38.049 38.460 0.145 0.000 0.985 230 Y HN -0.096 nan 8.280 nan 0.000 0.542 231 D N -0.057 120.021 120.400 -0.536 0.000 2.462 231 D HA 0.161 4.803 4.640 0.004 0.000 0.221 231 D C 0.045 176.212 176.300 -0.221 0.000 1.173 231 D CA -0.048 53.751 54.000 -0.335 0.000 0.831 231 D CB -0.485 40.063 40.800 -0.419 0.000 1.001 231 D HN 0.423 nan 8.370 nan 0.000 0.499 232 L N 0.118 121.229 121.223 -0.187 0.000 2.335 232 L HA 0.673 5.015 4.340 0.004 0.000 0.268 232 L C 0.191 177.005 176.870 -0.094 0.000 1.016 232 L CA -1.502 53.260 54.840 -0.129 0.000 0.805 232 L CB 1.967 43.959 42.059 -0.110 0.000 1.311 232 L HN -0.101 nan 8.230 nan 0.000 0.456 233 V N -1.443 118.434 119.914 -0.063 0.000 3.074 233 V HA 0.503 4.626 4.120 0.004 0.000 0.314 233 V C -0.291 175.795 176.094 -0.013 0.000 1.117 233 V CA -1.131 61.146 62.300 -0.039 0.000 1.014 233 V CB 1.839 33.646 31.823 -0.027 0.000 1.057 233 V HN 0.529 nan 8.190 nan 0.000 0.438 234 L N 2.325 123.550 121.223 0.003 0.000 2.490 234 L HA 0.311 4.653 4.340 0.004 0.000 0.274 234 L C 1.970 178.854 176.870 0.023 0.000 1.201 234 L CA 0.516 55.368 54.840 0.019 0.000 0.869 234 L CB 0.711 42.786 42.059 0.027 0.000 1.123 234 L HN 1.007 nan 8.230 nan 0.000 0.484 235 A N 3.357 126.195 122.820 0.030 0.000 1.908 235 A HA -0.165 4.158 4.320 0.004 0.000 0.218 235 A C 1.881 179.486 177.584 0.036 0.000 1.181 235 A CA 1.683 53.742 52.037 0.037 0.000 0.627 235 A CB -0.419 18.608 19.000 0.044 0.000 0.818 235 A HN 0.891 nan 8.150 nan 0.000 0.445 236 E N -0.648 119.572 120.200 0.032 0.000 2.494 236 E HA 0.037 4.390 4.350 0.004 0.000 0.193 236 E C -0.808 175.806 176.600 0.023 0.000 1.074 236 E CA 0.646 57.062 56.400 0.027 0.000 0.867 236 E CB -0.143 29.572 29.700 0.024 0.000 0.924 236 E HN 0.401 nan 8.360 nan 0.000 0.502 237 D N 0.304 120.718 120.400 0.024 0.000 2.521 237 D HA -0.022 4.620 4.640 0.004 0.000 0.195 237 D C 0.156 176.468 176.300 0.020 0.000 1.286 237 D CA -0.387 53.626 54.000 0.021 0.000 0.854 237 D CB 1.104 41.916 40.800 0.021 0.000 1.723 237 D HN -0.103 nan 8.370 nan 0.000 0.550 238 E N 2.323 122.535 120.200 0.020 0.000 2.107 238 E HA -0.132 4.220 4.350 0.004 0.000 0.191 238 E C 0.769 177.376 176.600 0.013 0.000 0.982 238 E CA 0.754 57.164 56.400 0.017 0.000 0.809 238 E CB 0.404 30.116 29.700 0.022 0.000 0.756 238 E HN 0.470 nan 8.360 nan 0.000 0.459 239 E N 0.222 120.432 120.200 0.017 0.000 2.409 239 E HA -0.088 4.265 4.350 0.004 0.000 0.198 239 E C 0.465 177.078 176.600 0.022 0.000 1.024 239 E CA 0.268 56.680 56.400 0.019 0.000 0.861 239 E CB -0.112 29.601 29.700 0.023 0.000 0.788 239 E HN 0.154 nan 8.360 nan 0.000 0.521 240 M N 1.329 120.941 119.600 0.019 0.000 2.149 240 M HA 0.174 4.657 4.480 0.004 0.000 0.342 240 M C -0.472 175.820 176.300 -0.012 0.000 1.068 240 M CA -0.518 54.796 55.300 0.023 0.000 0.991 240 M CB 1.066 33.688 32.600 0.037 0.000 1.596 240 M HN -0.285 nan 8.290 nan 0.000 0.439 241 N N 4.072 122.735 118.700 -0.061 0.000 2.475 241 N HA 0.083 4.826 4.740 0.004 0.000 0.267 241 N C 0.412 175.849 175.510 -0.122 0.000 1.169 241 N CA 0.264 53.203 53.050 -0.186 0.000 0.947 241 N CB 0.804 38.975 38.487 -0.527 0.000 1.061 241 N HN 0.815 nan 8.380 nan 0.000 0.466 242 R N 2.639 123.097 120.500 -0.069 0.000 2.117 242 R HA -0.203 4.140 4.340 0.004 0.000 0.243 242 R C 1.786 178.127 176.300 0.068 0.000 1.143 242 R CA 1.636 57.742 56.100 0.010 0.000 0.968 242 R CB -0.133 30.175 30.300 0.014 0.000 0.863 242 R HN 0.614 nan 8.270 nan 0.000 0.444 243 M N -0.447 119.171 119.600 0.029 0.000 2.200 243 M HA -0.094 4.388 4.480 0.004 0.000 0.265 243 M C 1.554 177.981 176.300 0.213 0.000 1.066 243 M CA 1.738 57.136 55.300 0.165 0.000 1.127 243 M CB -0.037 32.655 32.600 0.152 0.000 1.379 243 M HN 0.185 nan 8.290 nan 0.000 0.420 244 H N -1.434 117.651 119.070 0.026 0.000 2.387 244 H HA -0.153 4.406 4.556 0.004 0.000 0.299 244 H C 1.889 177.249 175.328 0.053 0.000 1.090 244 H CA 1.251 57.299 56.048 0.001 0.000 1.332 244 H CB 0.061 29.811 29.762 -0.020 0.000 1.386 244 H HN 0.447 nan 8.280 nan 0.000 0.516 245 E N 0.788 121.110 120.200 0.204 0.000 2.051 245 E HA -0.161 4.191 4.350 0.004 0.000 0.192 245 E C 2.522 179.269 176.600 0.244 0.000 0.991 245 E CA 1.293 57.798 56.400 0.175 0.000 0.799 245 E CB -0.170 29.611 29.700 0.135 0.000 0.748 245 E HN 0.159 nan 8.360 nan 0.000 0.449 246 S N -0.888 115.000 115.700 0.313 0.000 2.368 246 S HA -0.172 4.301 4.470 0.004 0.000 0.225 246 S C 1.965 176.890 174.600 0.542 0.000 1.030 246 S CA 1.599 60.098 58.200 0.498 0.000 0.999 246 S CB -0.251 63.276 63.200 0.545 0.000 0.844 246 S HN 0.338 nan 8.310 nan 0.000 0.459 247 M N 0.688 120.438 119.600 0.250 0.000 2.117 247 M HA -0.092 4.390 4.480 0.004 0.000 0.262 247 M C 2.246 178.592 176.300 0.077 0.000 1.065 247 M CA 1.466 56.710 55.300 -0.093 0.000 1.114 247 M CB -0.377 32.034 32.600 -0.316 0.000 1.361 247 M HN 0.252 nan 8.290 nan 0.000 0.408 248 K N 0.590 121.060 120.400 0.117 0.000 2.057 248 K HA -0.118 4.205 4.320 0.004 0.000 0.207 248 K C 1.903 178.598 176.600 0.160 0.000 1.049 248 K CA 1.226 57.576 56.287 0.104 0.000 0.931 248 K CB -0.412 32.142 32.500 0.090 0.000 0.714 248 K HN 0.329 nan 8.250 nan 0.000 0.440 249 L N -0.050 121.339 121.223 0.278 0.000 2.017 249 L HA -0.187 4.156 4.340 0.004 0.000 0.208 249 L C 2.470 179.532 176.870 0.319 0.000 1.073 249 L CA 1.148 56.231 54.840 0.406 0.000 0.745 249 L CB -0.527 41.955 42.059 0.705 0.000 0.894 249 L HN 0.065 nan 8.230 nan 0.000 0.432 250 F N 1.349 121.279 119.950 -0.033 0.000 2.095 250 F HA -0.289 4.240 4.527 0.004 0.000 0.298 250 F C 2.390 178.069 175.800 -0.202 0.000 1.104 250 F CA 1.997 59.683 58.000 -0.524 0.000 1.232 250 F CB -0.385 38.346 39.000 -0.449 0.000 0.987 250 F HN 0.163 nan 8.300 nan 0.000 0.475 251 D N -0.212 120.159 120.400 -0.047 0.000 2.116 251 D HA -0.216 4.426 4.640 0.004 0.000 0.193 251 D C 2.383 178.610 176.300 -0.121 0.000 0.998 251 D CA 1.976 55.908 54.000 -0.113 0.000 0.836 251 D CB -0.451 40.336 40.800 -0.023 0.000 0.951 251 D HN 0.413 nan 8.370 nan 0.000 0.449 252 S N -0.412 115.278 115.700 -0.017 0.000 2.383 252 S HA -0.084 4.389 4.470 0.004 0.000 0.227 252 S C 2.222 176.859 174.600 0.060 0.000 1.026 252 S CA 0.518 58.744 58.200 0.043 0.000 0.981 252 S CB -0.291 62.977 63.200 0.113 0.000 0.818 252 S HN 0.221 nan 8.310 nan 0.000 0.472 253 I N 1.520 122.107 120.570 0.028 0.000 2.233 253 I HA -0.068 4.104 4.170 0.004 0.000 0.243 253 I C 2.894 178.928 176.117 -0.137 0.000 1.093 253 I CA 0.701 62.030 61.300 0.048 0.000 1.380 253 I CB -1.668 36.383 38.000 0.085 0.000 1.067 253 I HN 0.510 nan 8.210 nan 0.000 0.413 254 C N 2.116 121.127 119.300 -0.482 0.000 2.413 254 C HA -0.150 4.313 4.460 0.004 0.000 0.277 254 C C 2.247 177.094 174.990 -0.238 0.000 1.265 254 C CA 1.122 59.817 59.018 -0.539 0.000 1.752 254 C CB -1.217 25.901 27.740 -1.037 0.000 1.998 254 C HN 0.498 nan 8.230 nan 0.000 0.489 255 N N 1.006 119.605 118.700 -0.168 0.000 2.280 255 N HA 0.042 4.784 4.740 0.004 0.000 0.192 255 N C -0.107 175.402 175.510 -0.002 0.000 1.109 255 N CA 0.131 53.136 53.050 -0.075 0.000 0.855 255 N CB -0.533 37.908 38.487 -0.076 0.000 0.974 255 N HN 0.569 nan 8.380 nan 0.000 0.482 256 N N 2.183 120.915 118.700 0.054 0.000 2.431 256 N HA 0.023 4.765 4.740 0.004 0.000 0.265 256 N C 0.928 176.487 175.510 0.082 0.000 1.184 256 N CA 0.174 53.287 53.050 0.106 0.000 0.943 256 N CB 0.746 39.359 38.487 0.210 0.000 1.080 256 N HN 0.041 nan 8.380 nan 0.000 0.477 257 K N 2.808 123.240 120.400 0.053 0.000 2.127 257 K HA -0.210 4.112 4.320 0.004 0.000 0.208 257 K C 1.654 178.263 176.600 0.014 0.000 1.047 257 K CA 1.166 57.472 56.287 0.033 0.000 0.927 257 K CB -0.111 32.414 32.500 0.042 0.000 0.716 257 K HN 0.670 nan 8.250 nan 0.000 0.450 258 W N 0.937 122.101 121.300 -0.227 0.000 2.350 258 W HA -0.192 4.471 4.660 0.004 0.000 0.289 258 W C 0.430 176.672 176.519 -0.461 0.000 1.215 258 W CA 1.084 58.194 57.345 -0.391 0.000 1.236 258 W CB -0.026 29.078 29.460 -0.593 0.000 1.130 258 W HN -0.002 nan 8.180 nan 0.000 0.541 259 F N 0.792 120.675 119.950 -0.112 0.000 2.692 259 F HA 0.078 4.607 4.527 0.004 0.000 0.303 259 F C 2.151 177.850 175.800 -0.170 0.000 1.114 259 F CA 0.749 58.623 58.000 -0.209 0.000 1.361 259 F CB -0.869 38.035 39.000 -0.161 0.000 1.063 259 F HN -0.331 nan 8.300 nan 0.000 0.550 260 T N -0.533 114.006 114.554 -0.024 0.000 2.665 260 T HA -0.198 4.154 4.350 0.004 0.000 0.268 260 T C 1.195 175.873 174.700 -0.037 0.000 1.035 260 T CA 1.824 63.906 62.100 -0.031 0.000 1.151 260 T CB -0.152 68.684 68.868 -0.052 0.000 0.862 260 T HN 0.195 nan 8.240 nan 0.000 0.438 261 D N 1.100 121.453 120.400 -0.079 0.000 2.336 261 D HA 0.122 4.765 4.640 0.004 0.000 0.228 261 D C 0.116 176.391 176.300 -0.041 0.000 1.120 261 D CA 0.235 54.196 54.000 -0.066 0.000 0.839 261 D CB 0.178 40.916 40.800 -0.102 0.000 0.932 261 D HN 0.283 nan 8.370 nan 0.000 0.509 262 T N 0.391 114.944 114.554 -0.003 0.000 2.867 262 T HA 0.272 4.624 4.350 0.004 0.000 0.282 262 T C 0.358 175.074 174.700 0.026 0.000 1.000 262 T CA -0.431 61.678 62.100 0.015 0.000 1.042 262 T CB 1.894 70.811 68.868 0.081 0.000 0.973 262 T HN -0.200 nan 8.240 nan 0.000 0.465 263 S N 3.089 118.814 115.700 0.042 0.000 2.528 263 S HA 0.306 4.779 4.470 0.004 0.000 0.277 263 S C 0.120 174.788 174.600 0.115 0.000 1.297 263 S CA -0.660 57.621 58.200 0.135 0.000 1.052 263 S CB 0.081 63.348 63.200 0.110 0.000 0.917 263 S HN 0.415 nan 8.310 nan 0.000 0.492 264 I N 4.368 125.045 120.570 0.178 0.000 2.312 264 I HA 0.370 4.542 4.170 0.004 0.000 0.290 264 I C -0.180 176.103 176.117 0.276 0.000 1.008 264 I CA -0.271 61.111 61.300 0.137 0.000 1.226 264 I CB 0.474 38.511 38.000 0.062 0.000 1.371 264 I HN 0.519 nan 8.210 nan 0.000 0.468 265 I N 6.932 127.636 120.570 0.224 0.000 2.362 265 I HA 0.266 4.438 4.170 0.004 0.000 0.289 265 I C -0.498 175.743 176.117 0.207 0.000 0.994 265 I CA -0.852 60.602 61.300 0.257 0.000 1.158 265 I CB 2.102 40.180 38.000 0.130 0.000 1.315 265 I HN 0.288 nan 8.210 nan 0.000 0.451 266 L N 7.782 129.153 121.223 0.246 0.000 2.262 266 L HA 0.502 4.844 4.340 0.004 0.000 0.288 266 L C -1.205 175.811 176.870 0.243 0.000 1.035 266 L CA 0.034 54.957 54.840 0.139 0.000 0.820 266 L CB 0.396 42.397 42.059 -0.098 0.000 1.204 266 L HN 0.220 nan 8.230 nan 0.000 0.424 267 F N 6.226 126.143 119.950 -0.055 0.000 2.350 267 F HA 0.367 4.896 4.527 0.004 0.000 0.365 267 F C 0.034 175.689 175.800 -0.241 0.000 1.122 267 F CA -0.968 56.969 58.000 -0.104 0.000 1.139 267 F CB 0.864 39.839 39.000 -0.041 0.000 1.220 267 F HN 0.283 nan 8.300 nan 0.000 0.499 268 L N 4.622 125.676 121.223 -0.282 0.000 2.328 268 L HA 0.223 4.566 4.340 0.004 0.000 0.280 268 L C 0.355 177.092 176.870 -0.222 0.000 1.111 268 L CA -0.323 54.262 54.840 -0.424 0.000 0.909 268 L CB 0.002 41.562 42.059 -0.833 0.000 1.277 268 L HN 0.477 nan 8.230 nan 0.000 0.433 269 N N 2.514 121.154 118.700 -0.100 0.000 2.413 269 N HA 0.212 4.955 4.740 0.004 0.000 0.266 269 N C 0.013 175.537 175.510 0.024 0.000 1.238 269 N CA -0.322 52.717 53.050 -0.018 0.000 0.972 269 N CB 0.635 39.137 38.487 0.025 0.000 1.210 269 N HN 0.319 nan 8.380 nan 0.000 0.547 270 K N -0.843 119.587 120.400 0.051 0.000 3.071 270 K HA -0.250 4.073 4.320 0.004 0.000 0.265 270 K C 0.566 177.270 176.600 0.174 0.000 1.060 270 K CA 0.911 57.252 56.287 0.089 0.000 0.767 270 K CB -1.175 31.377 32.500 0.087 0.000 1.241 270 K HN 0.711 nan 8.250 nan 0.000 0.486 271 K N 0.404 120.920 120.400 0.193 0.000 2.211 271 K HA -0.212 4.110 4.320 0.004 0.000 0.204 271 K C 1.350 178.125 176.600 0.291 0.000 1.047 271 K CA 2.003 58.502 56.287 0.352 0.000 0.935 271 K CB -0.057 32.676 32.500 0.388 0.000 0.728 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 2.219 122.707 120.400 0.146 0.000 2.097 272 D HA -0.212 4.431 4.640 0.004 0.000 0.195 272 D C 2.131 178.501 176.300 0.116 0.000 0.989 272 D CA 1.159 55.205 54.000 0.077 0.000 0.827 272 D CB -0.562 40.259 40.800 0.035 0.000 0.966 272 D HN 0.351 nan 8.370 nan 0.000 0.456 273 L N -0.965 120.348 121.223 0.151 0.000 2.141 273 L HA -0.039 4.303 4.340 0.004 0.000 0.209 273 L C 2.629 179.632 176.870 0.223 0.000 1.094 273 L CA 0.679 55.609 54.840 0.149 0.000 0.763 273 L CB -0.532 41.604 42.059 0.128 0.000 0.908 273 L HN -0.074 nan 8.230 nan 0.000 0.437 274 F N 1.373 121.424 119.950 0.168 0.000 2.146 274 F HA -0.217 4.312 4.527 0.004 0.000 0.298 274 F C 2.509 178.471 175.800 0.270 0.000 1.096 274 F CA 1.802 59.958 58.000 0.261 0.000 1.275 274 F CB -0.077 39.111 39.000 0.313 0.000 1.008 274 F HN 0.062 nan 8.300 nan 0.000 0.480 275 E N -0.015 120.349 120.200 0.274 0.000 2.058 275 E HA -0.302 4.051 4.350 0.004 0.000 0.194 275 E C 2.148 178.745 176.600 -0.006 0.000 0.997 275 E CA 1.647 58.100 56.400 0.087 0.000 0.801 275 E CB -0.224 29.408 29.700 -0.113 0.000 0.746 275 E HN 0.402 nan 8.360 nan 0.000 0.450 276 E N 0.911 121.120 120.200 0.016 0.000 2.046 276 E HA -0.168 4.185 4.350 0.004 0.000 0.190 276 E C 1.875 178.469 176.600 -0.010 0.000 0.982 276 E CA 1.484 57.887 56.400 0.005 0.000 0.800 276 E CB -0.163 29.552 29.700 0.026 0.000 0.756 276 E HN 0.185 nan 8.360 nan 0.000 0.449 277 K N -0.137 120.262 120.400 -0.002 0.000 2.097 277 K HA -0.125 4.198 4.320 0.004 0.000 0.206 277 K C 2.123 178.723 176.600 -0.000 0.000 1.049 277 K CA 1.281 57.568 56.287 -0.000 0.000 0.933 277 K CB -0.303 32.216 32.500 0.031 0.000 0.717 277 K HN 0.210 nan 8.250 nan 0.000 0.442 278 I N 1.915 122.398 120.570 -0.145 0.000 2.567 278 I HA -0.238 3.934 4.170 0.004 0.000 0.257 278 I C 1.515 177.590 176.117 -0.071 0.000 1.184 278 I CA 1.442 62.622 61.300 -0.199 0.000 1.451 278 I CB 0.024 37.679 38.000 -0.575 0.000 1.089 278 I HN 0.132 nan 8.210 nan 0.000 0.441 279 K N 0.633 121.004 120.400 -0.048 0.000 2.097 279 K HA -0.188 4.135 4.320 0.004 0.000 0.206 279 K C 1.833 178.432 176.600 -0.000 0.000 1.049 279 K CA 1.793 58.070 56.287 -0.017 0.000 0.933 279 K CB -0.177 32.315 32.500 -0.013 0.000 0.717 279 K HN 0.471 nan 8.250 nan 0.000 0.442 280 K N -0.694 119.709 120.400 0.004 0.000 2.399 280 K HA 0.120 4.443 4.320 0.004 0.000 0.196 280 K C 0.506 177.121 176.600 0.026 0.000 1.103 280 K CA 0.078 56.370 56.287 0.009 0.000 0.986 280 K CB 0.863 33.359 32.500 -0.007 0.000 0.952 280 K HN -0.149 nan 8.250 nan 0.000 0.541 281 S N 3.532 119.267 115.700 0.058 0.000 2.474 281 S HA 0.347 4.820 4.470 0.004 0.000 0.321 281 S C -2.588 172.132 174.600 0.200 0.000 1.080 281 S CA -1.833 56.425 58.200 0.097 0.000 1.106 281 S CB 1.010 64.235 63.200 0.041 0.000 0.984 281 S HN 0.059 nan 8.310 nan 0.000 0.464 282 P HA -0.007 nan 4.420 nan 0.000 0.262 282 P C 0.746 178.183 177.300 0.229 0.000 1.182 282 P CA -0.337 62.860 63.100 0.161 0.000 0.761 282 P CB 0.592 32.364 31.700 0.119 0.000 0.795 283 L N 4.603 125.881 121.223 0.093 0.000 2.362 283 L HA -0.102 4.241 4.340 0.004 0.000 0.219 283 L C 2.189 179.144 176.870 0.142 0.000 1.134 283 L CA 2.219 57.009 54.840 -0.083 0.000 0.807 283 L CB -1.486 40.278 42.059 -0.492 0.000 0.927 283 L HN 0.442 nan 8.230 nan 0.000 0.447 284 T N -3.704 110.971 114.554 0.202 0.000 3.007 284 T HA -0.151 4.202 4.350 0.004 0.000 0.270 284 T C 1.959 176.760 174.700 0.168 0.000 1.107 284 T CA 1.311 63.533 62.100 0.203 0.000 1.118 284 T CB -0.713 68.251 68.868 0.160 0.000 0.889 284 T HN 0.391 nan 8.240 nan 0.000 0.506 285 I N 0.352 121.022 120.570 0.166 0.000 2.264 285 I HA -0.166 4.006 4.170 0.004 0.000 0.248 285 I C 2.878 179.048 176.117 0.087 0.000 1.111 285 I CA 1.052 62.425 61.300 0.122 0.000 1.382 285 I CB -0.418 37.658 38.000 0.127 0.000 1.060 285 I HN 0.457 nan 8.210 nan 0.000 0.418 286 C N -0.540 118.823 119.300 0.105 0.000 2.541 286 C HA 0.030 4.492 4.460 0.004 0.000 0.284 286 C C 0.698 175.631 174.990 -0.094 0.000 1.341 286 C CA -0.088 58.875 59.018 -0.092 0.000 1.732 286 C CB -0.315 27.328 27.740 -0.162 0.000 2.126 286 C HN 0.349 nan 8.230 nan 0.000 0.505 287 Y N 1.866 122.316 120.300 0.250 0.000 2.686 287 Y HA 0.340 4.892 4.550 0.004 0.000 0.331 287 Y C -1.438 174.582 175.900 0.200 0.000 0.996 287 Y CA -2.439 55.816 58.100 0.259 0.000 1.293 287 Y CB 0.405 39.078 38.460 0.355 0.000 1.092 287 Y HN 0.259 nan 8.280 nan 0.000 0.524 288 P HA -0.218 nan 4.420 nan 0.000 0.218 288 P C 0.240 177.643 177.300 0.171 0.000 1.146 288 P CA 1.600 64.812 63.100 0.187 0.000 0.813 288 P CB 0.496 32.281 31.700 0.140 0.000 0.778 289 E N -2.054 118.274 120.200 0.212 0.000 2.489 289 E HA -0.039 4.314 4.350 0.004 0.000 0.193 289 E C 0.251 176.928 176.600 0.128 0.000 1.057 289 E CA -0.470 56.025 56.400 0.159 0.000 0.866 289 E CB -0.389 29.415 29.700 0.172 0.000 0.916 289 E HN 0.254 nan 8.360 nan 0.000 0.500 290 Y N 1.064 121.335 120.300 -0.048 0.000 2.544 290 Y HA 0.106 4.659 4.550 0.004 0.000 0.330 290 Y C 0.789 176.559 175.900 -0.217 0.000 1.136 290 Y CA -0.425 57.464 58.100 -0.353 0.000 1.417 290 Y CB 0.645 38.860 38.460 -0.408 0.000 1.229 290 Y HN -0.076 nan 8.280 nan 0.000 0.532 291 A N 4.793 127.190 122.820 -0.705 0.000 2.382 291 A HA 0.380 4.703 4.320 0.004 0.000 0.228 291 A C 1.197 178.339 177.584 -0.737 0.000 1.217 291 A CA 0.359 52.065 52.037 -0.552 0.000 0.923 291 A CB -0.586 18.253 19.000 -0.268 0.000 0.979 291 A HN 0.899 nan 8.150 nan 0.000 0.515 292 G N 0.306 108.280 108.800 -1.377 0.000 2.588 292 G HA2 0.405 4.367 3.960 0.004 0.000 0.278 292 G HA3 0.405 4.367 3.960 0.004 0.000 0.278 292 G C 0.510 175.060 174.900 -0.582 0.000 1.307 292 G CA 0.455 45.039 45.100 -0.859 0.000 1.016 292 G HN 0.673 nan 8.290 nan 0.000 0.503 293 S N -0.740 114.857 115.700 -0.172 0.000 2.655 293 S HA 0.165 4.637 4.470 0.004 0.000 0.265 293 S C 0.721 175.378 174.600 0.096 0.000 1.240 293 S CA -0.428 57.747 58.200 -0.041 0.000 0.986 293 S CB 1.050 64.237 63.200 -0.023 0.000 0.985 293 S HN 0.740 nan 8.310 nan 0.000 0.562 294 N N 0.887 119.623 118.700 0.059 0.000 3.111 294 N HA 0.081 4.824 4.740 0.004 0.000 0.302 294 N C -0.264 175.257 175.510 0.018 0.000 1.317 294 N CA -0.284 52.795 53.050 0.050 0.000 1.151 294 N CB -0.801 37.703 38.487 0.028 0.000 1.456 294 N HN 0.759 nan 8.380 nan 0.000 0.547 295 T N -4.326 110.250 114.554 0.037 0.000 2.907 295 T HA 0.209 4.562 4.350 0.004 0.000 0.292 295 T C 0.727 175.462 174.700 0.058 0.000 1.043 295 T CA -0.872 61.255 62.100 0.044 0.000 1.003 295 T CB 1.478 70.377 68.868 0.053 0.000 1.084 295 T HN 0.109 nan 8.240 nan 0.000 0.483 296 Y N 1.979 122.264 120.300 -0.024 0.000 2.053 296 Y HA -0.189 4.364 4.550 0.004 0.000 0.277 296 Y C 2.227 178.178 175.900 0.086 0.000 1.159 296 Y CA 2.358 60.479 58.100 0.035 0.000 1.125 296 Y CB -0.397 38.082 38.460 0.031 0.000 0.969 296 Y HN 0.837 nan 8.280 nan 0.000 0.492 297 E N 0.278 120.468 120.200 -0.016 0.000 2.058 297 E HA -0.196 4.157 4.350 0.004 0.000 0.194 297 E C 2.192 178.728 176.600 -0.106 0.000 0.997 297 E CA 1.860 58.182 56.400 -0.130 0.000 0.801 297 E CB -0.245 29.452 29.700 -0.004 0.000 0.746 297 E HN 0.618 nan 8.360 nan 0.000 0.450 298 E N 0.002 120.201 120.200 -0.001 0.000 2.028 298 E HA -0.151 4.201 4.350 0.004 0.000 0.191 298 E C 2.109 178.787 176.600 0.130 0.000 0.988 298 E CA 0.910 57.355 56.400 0.075 0.000 0.799 298 E CB -0.171 29.596 29.700 0.112 0.000 0.755 298 E HN 0.267 nan 8.360 nan 0.000 0.447 299 A N 1.528 124.411 122.820 0.105 0.000 1.877 299 A HA -0.155 4.167 4.320 0.004 0.000 0.216 299 A C 2.394 180.037 177.584 0.098 0.000 1.186 299 A CA 1.851 53.907 52.037 0.032 0.000 0.620 299 A CB -0.725 18.270 19.000 -0.010 0.000 0.822 299 A HN 0.308 nan 8.150 nan 0.000 0.443 300 A N -0.135 122.700 122.820 0.025 0.000 1.883 300 A HA 0.101 4.424 4.320 0.004 0.000 0.217 300 A C 2.509 180.068 177.584 -0.042 0.000 1.186 300 A CA 2.330 54.267 52.037 -0.166 0.000 0.624 300 A CB -1.061 17.546 19.000 -0.655 0.000 0.822 300 A HN 1.134 nan 8.150 nan 0.000 0.444 301 A N -1.960 120.814 122.820 -0.077 0.000 1.969 301 A HA -0.061 4.261 4.320 0.004 0.000 0.218 301 A C 2.096 179.714 177.584 0.057 0.000 1.169 301 A CA 1.565 53.608 52.037 0.010 0.000 0.635 301 A CB -0.724 18.264 19.000 -0.020 0.000 0.810 301 A HN 0.704 nan 8.150 nan 0.000 0.445 302 Y N 0.546 120.823 120.300 -0.038 0.000 2.181 302 Y HA -0.184 4.369 4.550 0.004 0.000 0.288 302 Y C 1.955 177.771 175.900 -0.140 0.000 1.146 302 Y CA 1.860 59.917 58.100 -0.072 0.000 1.164 302 Y CB -0.221 38.180 38.460 -0.098 0.000 0.982 302 Y HN 0.279 nan 8.280 nan 0.000 0.515 303 I N 0.013 120.539 120.570 -0.073 0.000 2.252 303 I HA -0.314 3.859 4.170 0.004 0.000 0.245 303 I C 2.587 178.717 176.117 0.022 0.000 1.102 303 I CA 1.625 62.902 61.300 -0.039 0.000 1.385 303 I CB -0.541 37.491 38.000 0.052 0.000 1.064 303 I HN 0.310 nan 8.210 nan 0.000 0.414 304 Q N 0.573 120.382 119.800 0.014 0.000 2.077 304 Q HA -0.267 4.076 4.340 0.004 0.000 0.206 304 Q C 2.511 178.500 176.000 -0.018 0.000 0.989 304 Q CA 2.498 58.300 55.803 -0.000 0.000 0.853 304 Q CB -0.163 28.652 28.738 0.127 0.000 0.907 304 Q HN 0.570 nan 8.270 nan 0.000 0.418 305 C N 0.950 120.198 119.300 -0.086 0.000 2.425 305 C HA -0.096 4.367 4.460 0.004 0.000 0.277 305 C C 2.666 177.551 174.990 -0.175 0.000 1.280 305 C CA 0.486 59.425 59.018 -0.131 0.000 1.744 305 C CB -0.822 26.811 27.740 -0.178 0.000 1.989 305 C HN 0.599 nan 8.230 nan 0.000 0.491 306 Q N 0.017 119.643 119.800 -0.290 0.000 2.061 306 Q HA -0.136 4.206 4.340 0.004 0.000 0.204 306 Q C 1.945 177.844 176.000 -0.168 0.000 0.984 306 Q CA 1.778 57.393 55.803 -0.313 0.000 0.846 306 Q CB -0.575 27.890 28.738 -0.455 0.000 0.902 306 Q HN 0.715 nan 8.270 nan 0.000 0.421 307 F N 1.086 120.950 119.950 -0.143 0.000 2.128 307 F HA -0.069 4.461 4.527 0.005 0.000 0.295 307 F C 2.355 178.147 175.800 -0.012 0.000 1.100 307 F CA 0.955 58.876 58.000 -0.132 0.000 1.260 307 F CB -0.206 38.556 39.000 -0.396 0.000 1.009 307 F HN 0.119 nan 8.300 nan 0.000 0.476 308 E N 0.012 120.293 120.200 0.134 0.000 2.204 308 E HA -0.210 4.142 4.350 0.004 0.000 0.195 308 E C 1.424 178.077 176.600 0.088 0.000 0.990 308 E CA 1.251 57.725 56.400 0.123 0.000 0.821 308 E CB -0.197 29.525 29.700 0.036 0.000 0.750 308 E HN 0.352 nan 8.360 nan 0.000 0.477 309 D N 0.383 120.799 120.400 0.027 0.000 2.310 309 D HA -0.088 4.554 4.640 0.004 0.000 0.212 309 D C 1.753 178.056 176.300 0.004 0.000 0.965 309 D CA 0.546 54.542 54.000 -0.007 0.000 0.879 309 D CB 0.003 40.771 40.800 -0.053 0.000 0.921 309 D HN 0.206 nan 8.370 nan 0.000 0.510 310 L N 0.262 121.510 121.223 0.041 0.000 2.275 310 L HA -0.074 4.269 4.340 0.004 0.000 0.215 310 L C 0.979 177.845 176.870 -0.007 0.000 1.119 310 L CA 0.043 54.897 54.840 0.024 0.000 0.790 310 L CB -0.474 41.633 42.059 0.080 0.000 0.919 310 L HN -0.073 nan 8.230 nan 0.000 0.443 311 N N 1.445 120.157 118.700 0.019 0.000 2.429 311 N HA -0.068 4.674 4.740 0.004 0.000 0.271 311 N C 0.646 176.135 175.510 -0.035 0.000 1.272 311 N CA 0.609 53.639 53.050 -0.035 0.000 0.921 311 N CB 0.675 39.159 38.487 -0.004 0.000 1.128 311 N HN 0.090 nan 8.380 nan 0.000 0.481 312 K N 2.407 122.778 120.400 -0.049 0.000 2.459 312 K HA 0.065 4.387 4.320 0.004 0.000 0.193 312 K C -0.056 176.525 176.600 -0.032 0.000 1.030 312 K CA 0.642 56.908 56.287 -0.036 0.000 1.026 312 K CB 0.337 32.816 32.500 -0.035 0.000 0.809 312 K HN 0.401 nan 8.250 nan 0.000 0.504 313 R N 0.291 120.769 120.500 -0.037 0.000 2.782 313 R HA 0.174 4.516 4.340 0.004 0.000 0.293 313 R C 0.366 176.645 176.300 -0.035 0.000 1.333 313 R CA -0.235 55.846 56.100 -0.032 0.000 1.479 313 R CB 0.416 30.697 30.300 -0.033 0.000 1.306 313 R HN -0.109 nan 8.270 nan 0.000 0.654 314 K N 0.499 120.880 120.400 -0.031 0.000 2.044 314 K HA -0.194 4.129 4.320 0.004 0.000 0.210 314 K C 0.559 177.138 176.600 -0.035 0.000 1.049 314 K CA 1.679 57.946 56.287 -0.033 0.000 0.927 314 K CB 0.157 32.642 32.500 -0.026 0.000 0.713 314 K HN 0.304 nan 8.250 nan 0.000 0.443 315 D N -0.127 120.256 120.400 -0.027 0.000 2.178 315 D HA -0.098 4.545 4.640 0.004 0.000 0.201 315 D C 1.879 178.164 176.300 -0.025 0.000 0.980 315 D CA 1.718 55.704 54.000 -0.024 0.000 0.842 315 D CB -0.032 40.757 40.800 -0.018 0.000 0.948 315 D HN 0.434 nan 8.370 nan 0.000 0.472 316 T N -3.302 111.236 114.554 -0.027 0.000 2.990 316 T HA 0.167 4.519 4.350 0.004 0.000 0.250 316 T C 0.767 175.448 174.700 -0.031 0.000 1.041 316 T CA -0.231 61.854 62.100 -0.025 0.000 1.010 316 T CB 0.898 69.753 68.868 -0.022 0.000 1.003 316 T HN -0.140 nan 8.240 nan 0.000 0.499 317 K N 1.054 121.428 120.400 -0.043 0.000 2.471 317 K HA 0.448 4.771 4.320 0.004 0.000 0.252 317 K C -1.321 175.221 176.600 -0.096 0.000 0.938 317 K CA -0.512 55.741 56.287 -0.056 0.000 0.796 317 K CB 2.256 34.725 32.500 -0.051 0.000 1.161 317 K HN 0.201 nan 8.250 nan 0.000 0.425 318 E N 3.852 123.960 120.200 -0.152 0.000 2.248 318 E HA 0.383 4.735 4.350 0.004 0.000 0.272 318 E C -0.925 175.432 176.600 -0.405 0.000 1.008 318 E CA -0.687 55.526 56.400 -0.312 0.000 0.856 318 E CB 1.032 30.450 29.700 -0.470 0.000 1.120 318 E HN 0.469 nan 8.360 nan 0.000 0.397 319 I N 3.677 124.019 120.570 -0.380 0.000 2.433 319 I HA 0.202 4.375 4.170 0.004 0.000 0.292 319 I C -1.204 174.717 176.117 -0.326 0.000 1.001 319 I CA -0.828 60.346 61.300 -0.210 0.000 1.119 319 I CB 1.148 39.169 38.000 0.034 0.000 1.289 319 I HN 0.538 nan 8.210 nan 0.000 0.438 320 Y N 3.962 124.318 120.300 0.094 0.000 2.700 320 Y HA 0.294 4.847 4.550 0.005 0.000 0.333 320 Y C 0.551 176.516 175.900 0.108 0.000 1.036 320 Y CA -0.733 57.422 58.100 0.091 0.000 1.287 320 Y CB 0.663 39.217 38.460 0.157 0.000 1.132 320 Y HN 0.397 nan 8.280 nan 0.000 0.510 321 T N 3.851 118.439 114.554 0.056 0.000 2.869 321 T HA 0.295 4.648 4.350 0.004 0.000 0.295 321 T C -0.409 174.160 174.700 -0.219 0.000 0.987 321 T CA -0.406 61.665 62.100 -0.048 0.000 1.109 321 T CB 0.280 69.065 68.868 -0.138 0.000 0.932 321 T HN 0.518 nan 8.240 nan 0.000 0.518 322 H N 1.221 120.261 119.070 -0.049 0.000 2.806 322 H HA 0.320 4.879 4.556 0.004 0.000 0.367 322 H C -1.143 173.994 175.328 -0.319 0.000 1.136 322 H CA -0.661 55.341 56.048 -0.077 0.000 1.178 322 H CB 1.451 31.168 29.762 -0.074 0.000 1.718 322 H HN 0.464 nan 8.280 nan 0.000 0.540 323 F N 1.884 121.841 119.950 0.012 0.000 2.410 323 F HA 0.303 4.832 4.527 0.004 0.000 0.349 323 F C 0.929 176.689 175.800 -0.066 0.000 1.117 323 F CA -0.255 57.733 58.000 -0.021 0.000 1.104 323 F CB 1.630 40.652 39.000 0.037 0.000 1.122 323 F HN 0.395 nan 8.300 nan 0.000 0.483 324 T N -0.521 114.023 114.554 -0.016 0.000 2.883 324 T HA 0.487 4.840 4.350 0.004 0.000 0.296 324 T C -1.317 173.373 174.700 -0.016 0.000 1.117 324 T CA -0.952 61.091 62.100 -0.096 0.000 1.006 324 T CB 1.553 70.207 68.868 -0.357 0.000 1.191 324 T HN 0.698 nan 8.240 nan 0.000 0.508 325 C N 2.406 121.688 119.300 -0.029 0.000 2.521 325 C HA 0.599 5.062 4.460 0.004 0.000 0.291 325 C C 1.782 176.748 174.990 -0.041 0.000 1.074 325 C CA -0.325 58.686 59.018 -0.012 0.000 1.495 325 C CB -0.920 26.818 27.740 -0.004 0.000 1.862 325 C HN 1.015 nan 8.230 nan 0.000 0.418 326 S N 2.226 117.904 115.700 -0.036 0.000 2.420 326 S HA -0.175 4.297 4.470 0.004 0.000 0.237 326 S C 1.960 176.519 174.600 -0.070 0.000 1.023 326 S CA 2.325 60.502 58.200 -0.038 0.000 0.991 326 S CB -0.104 63.092 63.200 -0.007 0.000 0.792 326 S HN 0.997 nan 8.310 nan 0.000 0.488 327 T N -0.905 113.598 114.554 -0.084 0.000 3.113 327 T HA 0.045 4.398 4.350 0.004 0.000 0.256 327 T C 0.302 174.937 174.700 -0.107 0.000 1.131 327 T CA 0.179 62.205 62.100 -0.124 0.000 1.074 327 T CB -0.135 68.629 68.868 -0.173 0.000 0.944 327 T HN 0.124 nan 8.240 nan 0.000 0.516 328 D N 1.441 121.796 120.400 -0.075 0.000 2.396 328 D HA 0.254 4.896 4.640 0.004 0.000 0.225 328 D C 0.995 177.262 176.300 -0.054 0.000 1.121 328 D CA -0.225 53.743 54.000 -0.053 0.000 0.853 328 D CB 1.394 42.176 40.800 -0.029 0.000 1.043 328 D HN -0.010 nan 8.370 nan 0.000 0.500 329 T N 3.268 117.782 114.554 -0.067 0.000 2.684 329 T HA -0.204 4.149 4.350 0.004 0.000 0.267 329 T C 1.705 176.369 174.700 -0.060 0.000 1.036 329 T CA 1.267 63.312 62.100 -0.092 0.000 1.148 329 T CB 0.063 68.868 68.868 -0.105 0.000 0.863 329 T HN 0.435 nan 8.240 nan 0.000 0.436 330 K N 1.111 121.515 120.400 0.007 0.000 2.009 330 K HA -0.160 4.163 4.320 0.004 0.000 0.210 330 K C 2.422 179.152 176.600 0.216 0.000 1.049 330 K CA 1.447 57.809 56.287 0.125 0.000 0.929 330 K CB -0.265 32.338 32.500 0.170 0.000 0.714 330 K HN 0.289 nan 8.250 nan 0.000 0.440 331 N N 0.367 119.137 118.700 0.118 0.000 2.036 331 N HA -0.177 4.566 4.740 0.004 0.000 0.195 331 N C 1.754 177.304 175.510 0.067 0.000 1.037 331 N CA 1.888 54.997 53.050 0.099 0.000 0.855 331 N CB -0.059 38.443 38.487 0.024 0.000 1.033 331 N HN 0.038 nan 8.380 nan 0.000 0.423 332 V N 1.409 121.318 119.914 -0.008 0.000 2.407 332 V HA -0.224 3.898 4.120 0.004 0.000 0.248 332 V C 2.688 178.778 176.094 -0.007 0.000 1.055 332 V CA 1.928 64.204 62.300 -0.039 0.000 1.049 332 V CB -0.755 31.020 31.823 -0.081 0.000 0.662 332 V HN 0.454 nan 8.190 nan 0.000 0.455 333 Q N -0.357 119.402 119.800 -0.069 0.000 2.020 333 Q HA -0.222 4.121 4.340 0.004 0.000 0.202 333 Q C 2.140 178.084 176.000 -0.094 0.000 0.982 333 Q CA 2.278 57.980 55.803 -0.169 0.000 0.838 333 Q CB -0.253 28.279 28.738 -0.343 0.000 0.899 333 Q HN 0.558 nan 8.270 nan 0.000 0.423 334 F N -0.295 119.670 119.950 0.025 0.000 2.171 334 F HA -0.190 4.339 4.527 0.005 0.000 0.300 334 F C 2.260 178.084 175.800 0.040 0.000 1.090 334 F CA 0.948 58.977 58.000 0.047 0.000 1.293 334 F CB -0.420 38.600 39.000 0.033 0.000 1.013 334 F HN -0.016 nan 8.300 nan 0.000 0.486 335 V N -0.801 119.210 119.914 0.162 0.000 2.358 335 V HA -0.296 3.827 4.120 0.004 0.000 0.246 335 V C 2.111 178.194 176.094 -0.019 0.000 1.047 335 V CA 1.663 63.950 62.300 -0.021 0.000 1.035 335 V CB -0.752 30.956 31.823 -0.193 0.000 0.658 335 V HN 0.288 nan 8.190 nan 0.000 0.452 336 F N 1.499 121.446 119.950 -0.006 0.000 2.234 336 F HA -0.136 4.393 4.527 0.003 0.000 0.299 336 F C 2.110 178.015 175.800 0.175 0.000 1.087 336 F CA 1.865 59.910 58.000 0.076 0.000 1.340 336 F CB -0.260 38.748 39.000 0.013 0.000 1.031 336 F HN 0.296 nan 8.300 nan 0.000 0.500 337 D N 0.082 120.596 120.400 0.188 0.000 2.117 337 D HA -0.174 4.469 4.640 0.004 0.000 0.197 337 D C 2.232 178.587 176.300 0.091 0.000 0.987 337 D CA 1.491 55.649 54.000 0.265 0.000 0.829 337 D CB -0.294 40.651 40.800 0.240 0.000 0.961 337 D HN 0.252 nan 8.370 nan 0.000 0.460 338 A N -0.109 122.748 122.820 0.060 0.000 1.902 338 A HA -0.087 4.235 4.320 0.004 0.000 0.217 338 A C 2.551 180.115 177.584 -0.035 0.000 1.181 338 A CA 1.484 53.551 52.037 0.050 0.000 0.623 338 A CB -0.901 18.175 19.000 0.128 0.000 0.818 338 A HN 0.218 nan 8.150 nan 0.000 0.443 339 V N -0.205 119.616 119.914 -0.155 0.000 2.332 339 V HA -0.244 3.878 4.120 0.004 0.000 0.248 339 V C 2.777 178.737 176.094 -0.223 0.000 1.055 339 V CA 2.535 64.718 62.300 -0.195 0.000 1.038 339 V CB -1.071 30.612 31.823 -0.233 0.000 0.651 339 V HN 0.632 nan 8.190 nan 0.000 0.450 340 T N -0.467 113.924 114.554 -0.272 0.000 2.684 340 T HA -0.206 4.147 4.350 0.004 0.000 0.267 340 T C 1.660 176.300 174.700 -0.101 0.000 1.036 340 T CA 1.743 63.758 62.100 -0.142 0.000 1.148 340 T CB -0.409 68.436 68.868 -0.039 0.000 0.863 340 T HN 0.487 nan 8.240 nan 0.000 0.436 341 D N 0.681 121.026 120.400 -0.091 0.000 2.182 341 D HA -0.060 4.582 4.640 0.004 0.000 0.201 341 D C 2.179 178.423 176.300 -0.093 0.000 0.986 341 D CA 0.607 54.560 54.000 -0.078 0.000 0.847 341 D CB -0.406 40.371 40.800 -0.038 0.000 0.942 341 D HN 0.216 nan 8.370 nan 0.000 0.467 342 V N 1.010 120.849 119.914 -0.126 0.000 2.427 342 V HA -0.173 3.950 4.120 0.004 0.000 0.248 342 V C 2.463 178.425 176.094 -0.220 0.000 1.051 342 V CA 0.934 63.107 62.300 -0.211 0.000 1.048 342 V CB -0.205 31.397 31.823 -0.369 0.000 0.666 342 V HN 0.182 nan 8.190 nan 0.000 0.456 343 I N -0.602 119.862 120.570 -0.177 0.000 2.353 343 I HA -0.206 3.967 4.170 0.004 0.000 0.248 343 I C 2.223 178.268 176.117 -0.120 0.000 1.119 343 I CA 1.510 62.728 61.300 -0.137 0.000 1.417 343 I CB -0.214 37.738 38.000 -0.081 0.000 1.078 343 I HN 0.234 nan 8.210 nan 0.000 0.421 344 I N 0.427 120.929 120.570 -0.115 0.000 2.090 344 I HA -0.273 3.900 4.170 0.004 0.000 0.236 344 I C 2.604 178.666 176.117 -0.091 0.000 1.064 344 I CA 1.256 62.489 61.300 -0.111 0.000 1.324 344 I CB -0.372 37.562 38.000 -0.110 0.000 1.044 344 I HN 0.129 nan 8.210 nan 0.000 0.399 345 K N 0.973 121.324 120.400 -0.080 0.000 1.965 345 K HA -0.053 4.270 4.320 0.004 0.000 0.218 345 K C 0.935 177.504 176.600 -0.052 0.000 1.048 345 K CA 1.138 57.390 56.287 -0.058 0.000 0.960 345 K CB -0.975 31.500 32.500 -0.043 0.000 0.732 345 K HN 0.315 nan 8.250 nan 0.000 0.444 346 N N 0.000 118.665 118.700 -0.058 0.000 1.763 346 N HA 0.000 4.743 4.740 0.004 0.000 0.220 346 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 346 N CB 0.000 38.492 38.487 0.009 0.000 1.341 346 N HN 0.000 nan 8.380 nan 0.000 0.667