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 3ddl_1_B DATA FIRST_RESID 5 DATA SEQUENCE LPTLTPGQYS LVFNMFSFTV ATMTASFVFF VLARNNVAPK YRISMMVSAL DATA SEQUENCE VVFIAGYHYF RITSSWEAAY ALQNGMYQPT GELFNDAYRY VDWLLTVPLL DATA SEQUENCE TVELVLVMGL PKNERGPLAA KLGFLAALMI VLGYPGEVSE NAALFGTRGL DATA SEQUENCE WGFLSTIPFV WILYILFTQL GDTIQRQSSR VSTLLGNARL LLLATWGFYP DATA SEQUENCE IAYMIPMAXX XXXXXNTPGT IVALQVGYTI ADVLAKAGYG VLIYNIAKAK DATA SEQUENCE SEEEGFN 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.897 176.870 0.045 0.000 1.165 5 L CA 0.000 54.844 54.840 0.006 0.000 0.813 5 L CB 0.000 41.976 42.059 -0.139 0.000 0.961 6 P HA 0.207 nan 4.420 nan 0.000 0.276 6 P C -0.534 176.885 177.300 0.199 0.000 1.244 6 P CA -0.233 62.943 63.100 0.126 0.000 0.801 6 P CB 0.844 32.614 31.700 0.116 0.000 1.006 7 T N 1.898 116.540 114.554 0.145 0.000 2.916 7 T HA 0.253 4.602 4.350 -0.001 0.000 0.303 7 T C 0.369 175.140 174.700 0.119 0.000 1.025 7 T CA 0.211 62.403 62.100 0.154 0.000 1.142 7 T CB -0.157 68.758 68.868 0.080 0.000 0.947 7 T HN 0.198 nan 8.240 nan 0.000 0.544 8 L N 2.689 123.958 121.223 0.078 0.000 2.354 8 L HA 0.505 4.844 4.340 -0.001 0.000 0.269 8 L C 1.055 177.968 176.870 0.072 0.000 1.005 8 L CA -1.225 53.626 54.840 0.018 0.000 0.819 8 L CB 2.021 43.989 42.059 -0.150 0.000 1.311 8 L HN 0.701 nan 8.230 nan 0.000 0.423 9 T N -1.945 112.653 114.554 0.073 0.000 2.828 9 T HA 0.220 4.570 4.350 -0.001 0.000 0.290 9 T C -2.026 172.778 174.700 0.174 0.000 1.019 9 T CA -1.477 60.680 62.100 0.095 0.000 1.031 9 T CB 1.168 70.072 68.868 0.060 0.000 1.001 9 T HN 0.329 nan 8.240 nan 0.000 0.531 10 P HA 0.007 nan 4.420 nan 0.000 0.216 10 P C 1.808 179.206 177.300 0.164 0.000 1.150 10 P CA 1.243 64.528 63.100 0.307 0.000 0.837 10 P CB -0.398 31.438 31.700 0.226 0.000 0.786 11 G N -0.350 108.508 108.800 0.096 0.000 2.422 11 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 11 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 11 G C 1.486 176.397 174.900 0.018 0.000 1.146 11 G CA 0.624 45.753 45.100 0.047 0.000 0.769 11 G HN 0.316 nan 8.290 nan 0.000 0.547 12 Q N -1.138 118.679 119.800 0.028 0.000 2.083 12 Q HA -0.031 4.309 4.340 -0.001 0.000 0.198 12 Q C 2.229 178.227 176.000 -0.004 0.000 0.969 12 Q CA 1.085 56.892 55.803 0.007 0.000 0.838 12 Q CB -0.279 28.477 28.738 0.030 0.000 0.900 12 Q HN 0.632 nan 8.270 nan 0.000 0.436 13 Y N 1.071 121.281 120.300 -0.149 0.000 2.181 13 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 13 Y C 2.193 178.043 175.900 -0.083 0.000 1.146 13 Y CA 1.666 59.620 58.100 -0.243 0.000 1.164 13 Y CB -0.052 37.837 38.460 -0.952 0.000 0.982 13 Y HN -0.050 nan 8.280 nan 0.000 0.515 14 S N 0.405 116.036 115.700 -0.114 0.000 2.428 14 S HA -0.111 4.359 4.470 -0.001 0.000 0.230 14 S C 1.812 176.341 174.600 -0.119 0.000 1.014 14 S CA 1.022 59.180 58.200 -0.071 0.000 0.957 14 S CB -0.535 62.704 63.200 0.064 0.000 0.784 14 S HN 0.493 nan 8.310 nan 0.000 0.499 15 L N 1.991 123.125 121.223 -0.149 0.000 2.017 15 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 15 L C 2.111 178.775 176.870 -0.344 0.000 1.073 15 L CA 1.716 56.440 54.840 -0.193 0.000 0.745 15 L CB -0.737 41.224 42.059 -0.162 0.000 0.894 15 L HN 0.121 nan 8.230 nan 0.000 0.432 16 V N -0.624 118.995 119.914 -0.491 0.000 2.307 16 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 16 V C 2.337 177.760 176.094 -1.117 0.000 1.045 16 V CA 1.970 63.681 62.300 -0.982 0.000 1.024 16 V CB -0.935 30.061 31.823 -1.379 0.000 0.651 16 V HN 0.524 nan 8.190 nan 0.000 0.449 17 F N 1.717 121.152 119.950 -0.859 0.000 2.126 17 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 17 F C 2.363 178.021 175.800 -0.238 0.000 1.096 17 F CA 1.901 59.599 58.000 -0.504 0.000 1.255 17 F CB -0.376 38.364 39.000 -0.434 0.000 0.997 17 F HN 0.162 nan 8.300 nan 0.000 0.479 18 N N 0.127 118.698 118.700 -0.216 0.000 2.270 18 N HA -0.182 4.558 4.740 -0.001 0.000 0.181 18 N C 1.876 177.288 175.510 -0.162 0.000 1.016 18 N CA 1.481 54.436 53.050 -0.160 0.000 0.870 18 N CB -0.354 38.108 38.487 -0.041 0.000 0.979 18 N HN 0.364 nan 8.380 nan 0.000 0.431 19 M N 0.470 119.918 119.600 -0.254 0.000 2.086 19 M HA -0.077 4.403 4.480 -0.001 0.000 0.261 19 M C 1.431 177.741 176.300 0.016 0.000 1.067 19 M CA 1.442 56.635 55.300 -0.178 0.000 1.116 19 M CB -0.418 31.983 32.600 -0.331 0.000 1.348 19 M HN -0.094 nan 8.290 nan 0.000 0.407 20 F N 0.103 119.940 119.950 -0.189 0.000 2.102 20 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 20 F C 2.638 178.344 175.800 -0.157 0.000 1.105 20 F CA 1.412 59.343 58.000 -0.115 0.000 1.239 20 F CB -1.673 37.210 39.000 -0.195 0.000 0.991 20 F HN 0.194 nan 8.300 nan 0.000 0.474 21 S N 0.104 115.728 115.700 -0.128 0.000 2.368 21 S HA -0.221 4.249 4.470 -0.001 0.000 0.225 21 S C 1.939 176.519 174.600 -0.034 0.000 1.030 21 S CA 1.201 59.302 58.200 -0.166 0.000 0.999 21 S CB -0.892 62.113 63.200 -0.324 0.000 0.844 21 S HN 0.412 nan 8.310 nan 0.000 0.459 22 F N 2.696 122.568 119.950 -0.129 0.000 2.171 22 F HA -0.158 4.369 4.527 -0.001 0.000 0.300 22 F C 2.261 177.996 175.800 -0.107 0.000 1.090 22 F CA 1.554 59.493 58.000 -0.102 0.000 1.293 22 F CB -0.822 38.115 39.000 -0.104 0.000 1.013 22 F HN 0.090 nan 8.300 nan 0.000 0.486 23 T N 0.096 114.590 114.554 -0.101 0.000 2.857 23 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 23 T C 2.158 176.688 174.700 -0.285 0.000 1.048 23 T CA 1.405 63.329 62.100 -0.294 0.000 1.139 23 T CB -0.543 68.074 68.868 -0.417 0.000 0.874 23 T HN 0.146 nan 8.240 nan 0.000 0.455 24 V N 1.826 121.655 119.914 -0.142 0.000 2.343 24 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 24 V C 2.900 178.913 176.094 -0.135 0.000 1.051 24 V CA 1.752 64.008 62.300 -0.074 0.000 1.036 24 V CB -1.182 30.651 31.823 0.017 0.000 0.654 24 V HN 0.524 nan 8.190 nan 0.000 0.451 25 A N -0.416 122.296 122.820 -0.180 0.000 1.898 25 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 25 A C 2.399 179.825 177.584 -0.264 0.000 1.181 25 A CA 2.406 54.328 52.037 -0.193 0.000 0.620 25 A CB -0.924 17.965 19.000 -0.185 0.000 0.819 25 A HN 0.494 nan 8.150 nan 0.000 0.442 26 T N 0.096 114.391 114.554 -0.432 0.000 2.777 26 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 26 T C 1.950 176.512 174.700 -0.230 0.000 1.040 26 T CA 1.566 63.411 62.100 -0.425 0.000 1.141 26 T CB -0.235 68.231 68.868 -0.669 0.000 0.868 26 T HN 0.285 nan 8.240 nan 0.000 0.444 27 M N 1.151 120.645 119.600 -0.177 0.000 2.229 27 M HA -0.024 4.456 4.480 -0.001 0.000 0.264 27 M C 2.462 178.759 176.300 -0.005 0.000 1.063 27 M CA 1.304 56.570 55.300 -0.057 0.000 1.114 27 M CB -1.640 30.936 32.600 -0.040 0.000 1.387 27 M HN 0.216 nan 8.290 nan 0.000 0.420 28 T N 1.227 115.752 114.554 -0.049 0.000 2.777 28 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 28 T C 1.958 176.693 174.700 0.058 0.000 1.040 28 T CA 1.546 63.656 62.100 0.017 0.000 1.141 28 T CB -0.244 68.603 68.868 -0.036 0.000 0.868 28 T HN 0.468 nan 8.240 nan 0.000 0.444 29 A N 2.039 124.831 122.820 -0.046 0.000 1.877 29 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 29 A C 2.560 180.078 177.584 -0.111 0.000 1.186 29 A CA 2.188 54.178 52.037 -0.078 0.000 0.620 29 A CB -0.886 18.027 19.000 -0.145 0.000 0.822 29 A HN 0.589 nan 8.150 nan 0.000 0.443 30 S N -0.893 114.705 115.700 -0.169 0.000 2.402 30 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 30 S C 1.720 176.119 174.600 -0.336 0.000 1.021 30 S CA 1.234 59.192 58.200 -0.404 0.000 0.974 30 S CB -0.687 62.283 63.200 -0.383 0.000 0.800 30 S HN 0.559 nan 8.310 nan 0.000 0.484 31 F N 3.199 123.090 119.950 -0.099 0.000 2.075 31 F HA -0.080 4.447 4.527 -0.001 0.000 0.297 31 F C 2.209 178.022 175.800 0.021 0.000 1.113 31 F CA 1.114 59.156 58.000 0.069 0.000 1.218 31 F CB -0.759 38.330 39.000 0.147 0.000 0.984 31 F HN 0.035 nan 8.300 nan 0.000 0.472 32 V N 0.286 120.133 119.914 -0.111 0.000 2.332 32 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 32 V C 2.271 178.237 176.094 -0.214 0.000 1.055 32 V CA 2.142 64.320 62.300 -0.203 0.000 1.038 32 V CB -1.082 30.718 31.823 -0.038 0.000 0.651 32 V HN 0.480 nan 8.190 nan 0.000 0.450 33 F N 0.559 120.299 119.950 -0.350 0.000 2.075 33 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 33 F C 2.072 177.663 175.800 -0.348 0.000 1.113 33 F CA 1.720 59.480 58.000 -0.399 0.000 1.218 33 F CB -0.479 38.194 39.000 -0.544 0.000 0.984 33 F HN 0.145 nan 8.300 nan 0.000 0.472 34 F N -0.008 119.790 119.950 -0.253 0.000 2.186 34 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 34 F C 2.496 178.089 175.800 -0.346 0.000 1.090 34 F CA 1.037 58.841 58.000 -0.326 0.000 1.307 34 F CB -1.627 37.331 39.000 -0.071 0.000 1.019 34 F HN -0.164 nan 8.300 nan 0.000 0.489 35 V N -0.174 119.594 119.914 -0.243 0.000 2.295 35 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 35 V C 2.366 178.316 176.094 -0.239 0.000 1.049 35 V CA 1.453 63.573 62.300 -0.300 0.000 1.024 35 V CB -0.683 30.818 31.823 -0.535 0.000 0.648 35 V HN 0.176 nan 8.190 nan 0.000 0.447 36 L N 0.256 121.315 121.223 -0.273 0.000 2.275 36 L HA 0.011 4.351 4.340 -0.001 0.000 0.215 36 L C 2.377 179.094 176.870 -0.255 0.000 1.119 36 L CA 1.854 56.558 54.840 -0.227 0.000 0.790 36 L CB -1.108 40.830 42.059 -0.201 0.000 0.919 36 L HN 0.294 nan 8.230 nan 0.000 0.443 37 A N -1.036 121.553 122.820 -0.385 0.000 2.167 37 A HA -0.115 4.204 4.320 -0.001 0.000 0.214 37 A C 2.398 179.930 177.584 -0.086 0.000 1.151 37 A CA 0.607 52.432 52.037 -0.354 0.000 0.735 37 A CB -0.522 18.005 19.000 -0.788 0.000 0.802 37 A HN 0.328 nan 8.150 nan 0.000 0.467 38 R N 0.652 121.094 120.500 -0.096 0.000 2.134 38 R HA -0.205 4.134 4.340 -0.001 0.000 0.248 38 R C 0.968 177.252 176.300 -0.026 0.000 1.143 38 R CA 2.280 58.352 56.100 -0.047 0.000 0.957 38 R CB -0.363 29.895 30.300 -0.070 0.000 0.867 38 R HN 0.711 nan 8.270 nan 0.000 0.441 39 N N -0.313 118.365 118.700 -0.036 0.000 2.314 39 N HA 0.021 4.761 4.740 -0.001 0.000 0.200 39 N C -0.011 175.500 175.510 0.002 0.000 1.135 39 N CA -0.291 52.745 53.050 -0.023 0.000 0.835 39 N CB 0.405 38.873 38.487 -0.032 0.000 0.989 39 N HN 0.221 nan 8.380 nan 0.000 0.478 40 N N 0.379 119.099 118.700 0.034 0.000 2.280 40 N HA 0.032 4.771 4.740 -0.001 0.000 0.192 40 N C -0.112 175.434 175.510 0.060 0.000 1.109 40 N CA 0.190 53.283 53.050 0.072 0.000 0.855 40 N CB 0.741 39.325 38.487 0.162 0.000 0.974 40 N HN 0.089 nan 8.380 nan 0.000 0.482 41 V N -3.094 116.846 119.914 0.042 0.000 3.074 41 V HA 0.890 5.010 4.120 -0.001 0.000 0.314 41 V C 0.042 176.131 176.094 -0.008 0.000 1.117 41 V CA -1.698 60.618 62.300 0.027 0.000 1.014 41 V CB 1.285 33.135 31.823 0.044 0.000 1.057 41 V HN -0.003 nan 8.190 nan 0.000 0.438 42 A N 2.495 125.296 122.820 -0.032 0.000 2.498 42 A HA 0.509 4.828 4.320 -0.001 0.000 0.239 42 A C -1.125 176.275 177.584 -0.307 0.000 1.068 42 A CA -0.569 51.274 52.037 -0.323 0.000 0.766 42 A CB -0.433 18.084 19.000 -0.804 0.000 1.003 42 A HN 0.859 nan 8.150 nan 0.000 0.497 43 P HA -0.290 nan 4.420 nan 0.000 0.220 43 P C 1.145 178.273 177.300 -0.287 0.000 1.155 43 P CA 2.366 65.315 63.100 -0.251 0.000 0.880 43 P CB 0.007 31.569 31.700 -0.230 0.000 0.790 44 K N -1.808 118.315 120.400 -0.462 0.000 2.360 44 K HA -0.140 4.180 4.320 -0.001 0.000 0.201 44 K C 0.852 177.099 176.600 -0.589 0.000 1.046 44 K CA 1.485 57.446 56.287 -0.545 0.000 0.945 44 K CB -0.735 31.338 32.500 -0.711 0.000 0.750 44 K HN 0.290 nan 8.250 nan 0.000 0.464 45 Y N 0.459 120.676 120.300 -0.140 0.000 2.584 45 Y HA 0.314 4.864 4.550 -0.001 0.000 0.254 45 Y C 1.602 177.452 175.900 -0.084 0.000 1.177 45 Y CA -0.777 57.262 58.100 -0.101 0.000 1.216 45 Y CB 0.563 38.961 38.460 -0.102 0.000 1.172 45 Y HN -0.086 nan 8.280 nan 0.000 0.529 46 R N -0.074 120.427 120.500 0.000 0.000 2.189 46 R HA -0.090 4.250 4.340 -0.001 0.000 0.218 46 R C 1.925 178.220 176.300 -0.007 0.000 1.074 46 R CA 1.010 57.106 56.100 -0.006 0.000 0.991 46 R CB -0.150 30.125 30.300 -0.042 0.000 0.883 46 R HN 0.338 nan 8.270 nan 0.000 0.457 47 I N 1.047 121.609 120.570 -0.014 0.000 2.315 47 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 47 I C 2.046 178.166 176.117 0.004 0.000 1.117 47 I CA 1.592 62.886 61.300 -0.010 0.000 1.404 47 I CB -0.257 37.732 38.000 -0.018 0.000 1.071 47 I HN 0.076 nan 8.210 nan 0.000 0.419 48 S N 0.037 115.749 115.700 0.020 0.000 2.402 48 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 48 S C 1.887 176.467 174.600 -0.033 0.000 1.021 48 S CA 1.143 59.346 58.200 0.005 0.000 0.974 48 S CB -0.554 62.656 63.200 0.017 0.000 0.800 48 S HN 0.387 nan 8.310 nan 0.000 0.484 49 M N 1.130 120.719 119.600 -0.018 0.000 2.254 49 M HA 0.197 4.676 4.480 -0.001 0.000 0.265 49 M C 2.258 178.546 176.300 -0.019 0.000 1.066 49 M CA 1.134 56.411 55.300 -0.039 0.000 1.123 49 M CB -1.252 31.354 32.600 0.010 0.000 1.388 49 M HN 0.422 nan 8.290 nan 0.000 0.425 50 M N -0.846 118.752 119.600 -0.003 0.000 2.175 50 M HA -0.122 4.357 4.480 -0.001 0.000 0.264 50 M C 2.162 178.488 176.300 0.044 0.000 1.063 50 M CA 1.017 56.328 55.300 0.017 0.000 1.119 50 M CB -0.516 32.085 32.600 0.002 0.000 1.377 50 M HN 0.006 nan 8.290 nan 0.000 0.415 51 V N -0.615 119.313 119.914 0.023 0.000 2.358 51 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 51 V C 2.485 178.612 176.094 0.054 0.000 1.047 51 V CA 2.089 64.413 62.300 0.040 0.000 1.035 51 V CB -0.556 31.283 31.823 0.028 0.000 0.658 51 V HN 0.493 nan 8.190 nan 0.000 0.452 52 S N -0.267 115.416 115.700 -0.029 0.000 2.382 52 S HA -0.162 4.308 4.470 -0.001 0.000 0.228 52 S C 2.127 176.810 174.600 0.139 0.000 1.027 52 S CA 1.520 59.651 58.200 -0.114 0.000 0.991 52 S CB -0.282 62.541 63.200 -0.629 0.000 0.823 52 S HN 0.603 nan 8.310 nan 0.000 0.469 53 A N 1.356 124.317 122.820 0.234 0.000 1.877 53 A HA -0.014 4.306 4.320 -0.001 0.000 0.216 53 A C 2.133 180.048 177.584 0.552 0.000 1.186 53 A CA 1.667 53.996 52.037 0.487 0.000 0.620 53 A CB -0.932 18.226 19.000 0.264 0.000 0.822 53 A HN 0.564 nan 8.150 nan 0.000 0.443 54 L N 0.003 121.423 121.223 0.328 0.000 2.046 54 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 54 L C 2.390 179.419 176.870 0.265 0.000 1.077 54 L CA 1.926 56.917 54.840 0.251 0.000 0.747 54 L CB -0.590 41.545 42.059 0.125 0.000 0.896 54 L HN 0.155 nan 8.230 nan 0.000 0.432 55 V N -0.330 119.725 119.914 0.236 0.000 2.252 55 V HA -0.302 3.817 4.120 -0.001 0.000 0.249 55 V C 2.588 178.844 176.094 0.269 0.000 1.056 55 V CA 2.015 64.451 62.300 0.226 0.000 1.022 55 V CB -0.859 31.090 31.823 0.211 0.000 0.641 55 V HN 0.559 nan 8.190 nan 0.000 0.445 56 V N -2.749 117.374 119.914 0.348 0.000 3.041 56 V HA -0.102 4.018 4.120 -0.001 0.000 0.260 56 V C 2.109 178.333 176.094 0.217 0.000 1.105 56 V CA 1.605 64.095 62.300 0.317 0.000 1.125 56 V CB -1.014 31.054 31.823 0.408 0.000 0.730 56 V HN 0.432 nan 8.190 nan 0.000 0.479 57 F N 1.224 121.217 119.950 0.071 0.000 2.128 57 F HA 0.053 4.579 4.527 -0.000 0.000 0.295 57 F C 2.037 177.771 175.800 -0.110 0.000 1.100 57 F CA 1.973 59.836 58.000 -0.229 0.000 1.260 57 F CB -0.063 38.653 39.000 -0.474 0.000 1.009 57 F HN 0.066 nan 8.300 nan 0.000 0.476 58 I N 0.400 121.074 120.570 0.174 0.000 2.226 58 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 58 I C 2.644 178.777 176.117 0.026 0.000 1.100 58 I CA 1.242 62.581 61.300 0.065 0.000 1.374 58 I CB -0.885 37.198 38.000 0.137 0.000 1.057 58 I HN 0.267 nan 8.210 nan 0.000 0.413 59 A N 0.812 123.718 122.820 0.143 0.000 1.930 59 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 59 A C 2.433 180.126 177.584 0.182 0.000 1.175 59 A CA 1.636 53.820 52.037 0.245 0.000 0.627 59 A CB -1.296 17.863 19.000 0.265 0.000 0.815 59 A HN 0.446 nan 8.150 nan 0.000 0.443 60 G N -1.320 107.484 108.800 0.006 0.000 2.421 60 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.216 60 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.216 60 G C 1.548 176.386 174.900 -0.104 0.000 1.171 60 G CA 1.303 46.357 45.100 -0.076 0.000 0.775 60 G HN 0.583 nan 8.290 nan 0.000 0.543 61 Y N 1.156 121.223 120.300 -0.387 0.000 2.097 61 Y HA -0.238 4.312 4.550 -0.001 0.000 0.282 61 Y C 2.742 178.531 175.900 -0.184 0.000 1.152 61 Y CA 2.406 60.285 58.100 -0.367 0.000 1.136 61 Y CB -0.666 37.472 38.460 -0.537 0.000 0.975 61 Y HN 0.455 nan 8.280 nan 0.000 0.498 62 H N -2.493 116.463 119.070 -0.190 0.000 2.387 62 H HA -0.164 4.392 4.556 -0.001 0.000 0.299 62 H C 1.693 176.725 175.328 -0.494 0.000 1.090 62 H CA 1.544 57.363 56.048 -0.381 0.000 1.332 62 H CB -0.245 29.421 29.762 -0.159 0.000 1.386 62 H HN 0.379 nan 8.280 nan 0.000 0.516 63 Y N -0.878 119.328 120.300 -0.157 0.000 2.439 63 Y HA -0.173 4.376 4.550 -0.001 0.000 0.292 63 Y C 2.102 177.847 175.900 -0.258 0.000 1.130 63 Y CA 0.703 58.666 58.100 -0.228 0.000 1.254 63 Y CB -0.072 38.308 38.460 -0.134 0.000 1.000 63 Y HN 0.212 nan 8.280 nan 0.000 0.554 64 F N 0.745 120.544 119.950 -0.252 0.000 2.146 64 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 64 F C 2.067 177.655 175.800 -0.353 0.000 1.096 64 F CA 1.283 59.126 58.000 -0.263 0.000 1.275 64 F CB -0.106 38.717 39.000 -0.295 0.000 1.008 64 F HN -0.201 nan 8.300 nan 0.000 0.480 65 R N 0.754 120.836 120.500 -0.698 0.000 2.092 65 R HA -0.063 4.276 4.340 -0.001 0.000 0.231 65 R C 2.363 178.226 176.300 -0.728 0.000 1.119 65 R CA 1.632 57.169 56.100 -0.939 0.000 0.970 65 R CB -1.259 28.110 30.300 -1.553 0.000 0.864 65 R HN 0.405 nan 8.270 nan 0.000 0.440 66 I N 0.550 120.741 120.570 -0.630 0.000 2.252 66 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 66 I C 2.010 178.017 176.117 -0.184 0.000 1.102 66 I CA 1.440 62.480 61.300 -0.432 0.000 1.385 66 I CB -0.451 37.055 38.000 -0.824 0.000 1.064 66 I HN 0.121 nan 8.210 nan 0.000 0.414 67 T N 0.037 114.446 114.554 -0.242 0.000 2.708 67 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 67 T C 2.108 176.918 174.700 0.183 0.000 1.037 67 T CA 1.862 63.989 62.100 0.046 0.000 1.146 67 T CB -0.228 68.597 68.868 -0.072 0.000 0.865 67 T HN 0.291 nan 8.240 nan 0.000 0.435 68 S N 1.261 116.891 115.700 -0.116 0.000 2.368 68 S HA -0.116 4.354 4.470 -0.001 0.000 0.225 68 S C 2.365 177.041 174.600 0.127 0.000 1.030 68 S CA 1.225 59.388 58.200 -0.062 0.000 0.999 68 S CB -0.537 62.457 63.200 -0.344 0.000 0.844 68 S HN 0.516 nan 8.310 nan 0.000 0.459 69 S N 0.452 116.247 115.700 0.158 0.000 2.382 69 S HA -0.128 4.342 4.470 -0.001 0.000 0.228 69 S C 1.517 176.438 174.600 0.535 0.000 1.027 69 S CA 1.046 59.441 58.200 0.326 0.000 0.991 69 S CB -0.447 62.969 63.200 0.359 0.000 0.823 69 S HN 0.779 nan 8.310 nan 0.000 0.469 70 W N 1.826 123.377 121.300 0.419 0.000 2.379 70 W HA -0.108 4.552 4.660 -0.001 0.000 0.307 70 W C 2.060 178.804 176.519 0.375 0.000 1.200 70 W CA 1.653 59.172 57.345 0.291 0.000 1.297 70 W CB -0.582 29.074 29.460 0.328 0.000 1.140 70 W HN 0.489 nan 8.180 nan 0.000 0.507 71 E N 0.417 120.933 120.200 0.528 0.000 2.051 71 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 71 E C 2.323 179.036 176.600 0.188 0.000 0.991 71 E CA 1.753 58.372 56.400 0.366 0.000 0.799 71 E CB -0.414 29.499 29.700 0.354 0.000 0.748 71 E HN 0.164 nan 8.360 nan 0.000 0.449 72 A N 0.632 123.548 122.820 0.160 0.000 2.070 72 A HA -0.037 4.282 4.320 -0.001 0.000 0.220 72 A C 2.169 179.765 177.584 0.021 0.000 1.159 72 A CA 1.443 53.529 52.037 0.082 0.000 0.656 72 A CB -0.421 18.627 19.000 0.081 0.000 0.800 72 A HN 0.365 nan 8.150 nan 0.000 0.453 73 A N -2.345 120.469 122.820 -0.010 0.000 2.208 73 A HA 0.413 4.733 4.320 -0.001 0.000 0.209 73 A C 0.300 177.613 177.584 -0.451 0.000 1.161 73 A CA 0.386 52.293 52.037 -0.216 0.000 0.782 73 A CB -0.167 18.675 19.000 -0.264 0.000 0.816 73 A HN 0.447 nan 8.150 nan 0.000 0.477 74 Y N -2.377 117.839 120.300 -0.142 0.000 2.581 74 Y HA 0.632 5.182 4.550 -0.001 0.000 0.345 74 Y C 0.020 175.853 175.900 -0.112 0.000 1.036 74 Y CA -0.687 57.323 58.100 -0.151 0.000 1.042 74 Y CB 1.922 40.234 38.460 -0.246 0.000 1.289 74 Y HN 0.106 nan 8.280 nan 0.000 0.471 75 A N 1.597 124.468 122.820 0.085 0.000 2.486 75 A HA 0.631 4.951 4.320 -0.001 0.000 0.300 75 A C -2.164 175.263 177.584 -0.262 0.000 1.048 75 A CA -0.709 51.289 52.037 -0.065 0.000 0.696 75 A CB 1.327 20.285 19.000 -0.072 0.000 1.278 75 A HN 0.646 nan 8.150 nan 0.000 0.405 76 L N 1.615 122.564 121.223 -0.457 0.000 2.385 76 L HA 0.407 4.747 4.340 -0.001 0.000 0.281 76 L C -0.160 176.469 176.870 -0.401 0.000 1.106 76 L CA 1.095 55.476 54.840 -0.765 0.000 0.856 76 L CB -0.032 41.613 42.059 -0.690 0.000 1.186 76 L HN 0.657 nan 8.230 nan 0.000 0.453 77 Q N 5.397 124.986 119.800 -0.351 0.000 2.414 77 Q HA 0.286 4.626 4.340 -0.001 0.000 0.256 77 Q C -0.390 175.508 176.000 -0.169 0.000 0.974 77 Q CA -0.555 55.126 55.803 -0.204 0.000 0.723 77 Q CB 1.009 29.662 28.738 -0.141 0.000 1.281 77 Q HN 0.705 nan 8.270 nan 0.000 0.470 78 N N 1.571 120.183 118.700 -0.146 0.000 2.780 78 N HA -0.180 4.560 4.740 -0.001 0.000 0.247 78 N C 0.348 175.788 175.510 -0.117 0.000 1.076 78 N CA 1.264 54.249 53.050 -0.109 0.000 0.688 78 N CB -0.811 37.629 38.487 -0.080 0.000 0.957 78 N HN 1.144 nan 8.380 nan 0.000 0.551 79 G N -0.861 107.847 108.800 -0.153 0.000 2.168 79 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.257 79 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.257 79 G C 0.023 174.835 174.900 -0.146 0.000 0.997 79 G CA 1.097 46.114 45.100 -0.139 0.000 0.708 79 G HN 0.421 nan 8.290 nan 0.000 0.520 80 M N -1.495 117.974 119.600 -0.218 0.000 2.531 80 M HA 0.453 4.932 4.480 -0.001 0.000 0.286 80 M C -1.060 175.040 176.300 -0.334 0.000 1.232 80 M CA -1.181 54.018 55.300 -0.167 0.000 0.877 80 M CB 1.727 34.282 32.600 -0.074 0.000 1.726 80 M HN 0.027 nan 8.290 nan 0.000 0.463 81 Y N 1.751 121.960 120.300 -0.152 0.000 2.454 81 Y HA 0.317 4.866 4.550 -0.001 0.000 0.345 81 Y C 0.376 176.288 175.900 0.021 0.000 0.970 81 Y CA -0.307 57.671 58.100 -0.203 0.000 1.204 81 Y CB 0.850 38.992 38.460 -0.529 0.000 1.122 81 Y HN 0.353 nan 8.280 nan 0.000 0.514 82 Q N 5.047 124.918 119.800 0.117 0.000 2.230 82 Q HA 0.362 4.702 4.340 -0.001 0.000 0.253 82 Q C -2.518 173.546 176.000 0.107 0.000 0.919 82 Q CA -2.483 53.389 55.803 0.115 0.000 0.908 82 Q CB 1.253 29.991 28.738 0.001 0.000 1.245 82 Q HN 0.390 nan 8.270 nan 0.000 0.437 83 P HA -0.043 nan 4.420 nan 0.000 0.266 83 P C 0.647 177.846 177.300 -0.168 0.000 1.195 83 P CA 0.421 63.362 63.100 -0.264 0.000 0.768 83 P CB 0.524 32.105 31.700 -0.198 0.000 0.838 84 T N -0.700 113.732 114.554 -0.203 0.000 3.051 84 T HA 0.258 4.607 4.350 -0.001 0.000 0.255 84 T C 1.362 176.007 174.700 -0.091 0.000 1.085 84 T CA 0.783 62.815 62.100 -0.114 0.000 1.109 84 T CB -0.408 68.403 68.868 -0.094 0.000 0.921 84 T HN 0.570 nan 8.240 nan 0.000 0.488 85 G N 1.044 109.779 108.800 -0.109 0.000 2.307 85 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.210 85 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.210 85 G C -0.133 174.729 174.900 -0.062 0.000 1.005 85 G CA -0.338 44.718 45.100 -0.073 0.000 0.634 85 G HN 0.524 nan 8.290 nan 0.000 0.496 86 E N 1.302 121.464 120.200 -0.063 0.000 2.344 86 E HA 0.446 4.796 4.350 -0.001 0.000 0.270 86 E C 0.456 177.040 176.600 -0.027 0.000 1.021 86 E CA -0.223 56.158 56.400 -0.032 0.000 0.887 86 E CB 1.359 31.051 29.700 -0.014 0.000 0.997 86 E HN 0.351 nan 8.360 nan 0.000 0.429 87 L N 2.441 123.664 121.223 0.000 0.000 2.464 87 L HA 0.117 4.457 4.340 -0.001 0.000 0.264 87 L C 0.279 177.221 176.870 0.120 0.000 1.199 87 L CA 0.011 54.868 54.840 0.028 0.000 0.818 87 L CB -0.015 42.042 42.059 -0.003 0.000 1.102 87 L HN 0.395 nan 8.230 nan 0.000 0.473 88 F N 2.642 122.592 119.950 -0.000 0.000 2.361 88 F HA 0.339 4.866 4.527 -0.001 0.000 0.364 88 F C 0.357 176.195 175.800 0.063 0.000 1.120 88 F CA -1.031 57.020 58.000 0.086 0.000 1.102 88 F CB 0.107 39.215 39.000 0.179 0.000 1.183 88 F HN 0.388 nan 8.300 nan 0.000 0.476 89 N N 4.633 123.139 118.700 -0.324 0.000 2.427 89 N HA -0.041 4.699 4.740 -0.001 0.000 0.269 89 N C 0.311 175.385 175.510 -0.726 0.000 1.235 89 N CA 0.509 53.279 53.050 -0.466 0.000 0.934 89 N CB 0.522 38.776 38.487 -0.388 0.000 1.121 89 N HN 0.727 nan 8.380 nan 0.000 0.480 90 D N 2.196 122.233 120.400 -0.604 0.000 2.350 90 D HA 0.212 4.852 4.640 -0.001 0.000 0.213 90 D C 1.386 177.403 176.300 -0.472 0.000 1.031 90 D CA 0.206 53.888 54.000 -0.531 0.000 0.861 90 D CB 0.410 41.008 40.800 -0.337 0.000 0.926 90 D HN 0.593 nan 8.370 nan 0.000 0.520 91 A N -0.541 121.976 122.820 -0.505 0.000 2.014 91 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 91 A C 1.504 178.796 177.584 -0.486 0.000 1.163 91 A CA 0.722 52.484 52.037 -0.458 0.000 0.652 91 A CB -0.775 17.955 19.000 -0.450 0.000 0.808 91 A HN 0.266 nan 8.150 nan 0.000 0.449 92 Y N -0.046 119.997 120.300 -0.428 0.000 2.151 92 Y HA -0.223 4.327 4.550 -0.001 0.000 0.284 92 Y C 2.530 177.993 175.900 -0.729 0.000 1.166 92 Y CA 1.777 59.552 58.100 -0.541 0.000 1.163 92 Y CB -0.504 37.671 38.460 -0.476 0.000 0.974 92 Y HN 0.313 nan 8.280 nan 0.000 0.511 93 R N -1.022 119.147 120.500 -0.552 0.000 2.092 93 R HA -0.222 4.118 4.340 -0.001 0.000 0.231 93 R C 2.199 177.812 176.300 -1.145 0.000 1.119 93 R CA 1.440 57.085 56.100 -0.758 0.000 0.970 93 R CB -0.661 29.210 30.300 -0.716 0.000 0.864 93 R HN 0.435 nan 8.270 nan 0.000 0.440 94 Y N 0.318 119.976 120.300 -1.070 0.000 2.200 94 Y HA -0.171 4.379 4.550 -0.001 0.000 0.290 94 Y C 1.861 177.453 175.900 -0.513 0.000 1.137 94 Y CA 1.526 59.063 58.100 -0.937 0.000 1.163 94 Y CB 0.008 38.130 38.460 -0.564 0.000 0.988 94 Y HN -0.147 nan 8.280 nan 0.000 0.518 95 V N 0.197 119.899 119.914 -0.352 0.000 2.548 95 V HA -0.235 3.885 4.120 -0.001 0.000 0.249 95 V C 1.852 177.775 176.094 -0.284 0.000 1.055 95 V CA 2.063 64.206 62.300 -0.261 0.000 1.065 95 V CB -0.636 31.084 31.823 -0.171 0.000 0.681 95 V HN 0.377 nan 8.190 nan 0.000 0.462 96 D N -0.845 119.280 120.400 -0.459 0.000 2.117 96 D HA -0.186 4.454 4.640 -0.001 0.000 0.198 96 D C 1.915 178.229 176.300 0.023 0.000 0.982 96 D CA 1.264 55.206 54.000 -0.097 0.000 0.828 96 D CB -0.075 40.688 40.800 -0.061 0.000 0.967 96 D HN 0.447 nan 8.370 nan 0.000 0.464 97 W N 0.549 121.659 121.300 -0.316 0.000 2.355 97 W HA -0.061 4.598 4.660 -0.001 0.000 0.309 97 W C 2.201 178.490 176.519 -0.382 0.000 1.206 97 W CA 0.212 57.308 57.345 -0.415 0.000 1.284 97 W CB -1.542 27.567 29.460 -0.586 0.000 1.145 97 W HN 0.124 nan 8.180 nan 0.000 0.502 98 L N 0.218 121.326 121.223 -0.191 0.000 2.079 98 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 98 L C 2.169 178.990 176.870 -0.081 0.000 1.081 98 L CA 1.912 56.648 54.840 -0.172 0.000 0.752 98 L CB -0.867 41.075 42.059 -0.195 0.000 0.896 98 L HN -0.083 nan 8.230 nan 0.000 0.433 99 L N -1.532 119.675 121.223 -0.027 0.000 2.162 99 L HA -0.064 4.276 4.340 -0.001 0.000 0.205 99 L C 2.393 179.276 176.870 0.021 0.000 1.086 99 L CA 1.331 56.180 54.840 0.016 0.000 0.778 99 L CB -0.980 41.129 42.059 0.084 0.000 0.928 99 L HN 0.465 nan 8.230 nan 0.000 0.446 100 T N -4.066 110.508 114.554 0.032 0.000 2.976 100 T HA -0.005 4.345 4.350 -0.001 0.000 0.257 100 T C 1.836 176.531 174.700 -0.009 0.000 1.051 100 T CA 0.433 62.559 62.100 0.043 0.000 1.141 100 T CB -0.452 68.471 68.868 0.091 0.000 0.881 100 T HN -0.011 nan 8.240 nan 0.000 0.461 101 V N 3.132 122.976 119.914 -0.116 0.000 2.392 101 V HA -0.068 4.052 4.120 -0.001 0.000 0.249 101 V C -0.292 175.811 176.094 0.016 0.000 1.059 101 V CA 1.905 64.092 62.300 -0.189 0.000 1.051 101 V CB -1.310 30.223 31.823 -0.483 0.000 0.658 101 V HN 0.418 nan 8.190 nan 0.000 0.455 102 P HA -0.094 nan 4.420 nan 0.000 0.216 102 P C 1.915 179.238 177.300 0.039 0.000 1.153 102 P CA 1.271 64.368 63.100 -0.005 0.000 0.844 102 P CB -0.037 31.592 31.700 -0.118 0.000 0.787 103 L N -1.472 119.774 121.223 0.039 0.000 2.083 103 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 103 L C 2.384 179.337 176.870 0.138 0.000 1.083 103 L CA 1.196 56.077 54.840 0.069 0.000 0.752 103 L CB -0.992 41.109 42.059 0.070 0.000 0.899 103 L HN -0.027 nan 8.230 nan 0.000 0.433 104 L N -0.323 121.014 121.223 0.190 0.000 2.083 104 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 104 L C 2.873 179.937 176.870 0.322 0.000 1.083 104 L CA 1.905 56.928 54.840 0.305 0.000 0.752 104 L CB -1.007 41.216 42.059 0.273 0.000 0.899 104 L HN 0.481 nan 8.230 nan 0.000 0.433 105 T N -3.492 111.214 114.554 0.253 0.000 2.812 105 T HA -0.094 4.256 4.350 -0.001 0.000 0.264 105 T C 1.839 176.611 174.700 0.121 0.000 1.042 105 T CA 1.012 63.217 62.100 0.175 0.000 1.140 105 T CB -0.668 68.293 68.868 0.156 0.000 0.870 105 T HN 0.062 nan 8.240 nan 0.000 0.445 106 V N 3.439 123.413 119.914 0.099 0.000 2.287 106 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 106 V C 2.934 179.064 176.094 0.060 0.000 1.053 106 V CA 2.335 64.672 62.300 0.061 0.000 1.027 106 V CB -0.916 30.928 31.823 0.036 0.000 0.646 106 V HN 0.788 nan 8.190 nan 0.000 0.447 107 E N 0.213 120.461 120.200 0.080 0.000 2.153 107 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 107 E C 2.202 178.806 176.600 0.006 0.000 0.988 107 E CA 1.502 57.926 56.400 0.040 0.000 0.811 107 E CB -0.390 29.330 29.700 0.033 0.000 0.746 107 E HN 0.484 nan 8.360 nan 0.000 0.466 108 L N 1.457 122.702 121.223 0.038 0.000 2.027 108 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 108 L C 2.382 179.242 176.870 -0.016 0.000 1.074 108 L CA 1.219 56.047 54.840 -0.020 0.000 0.745 108 L CB -0.418 41.667 42.059 0.044 0.000 0.898 108 L HN 0.023 nan 8.230 nan 0.000 0.433 109 V N 0.046 119.967 119.914 0.012 0.000 2.282 109 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 109 V C 2.596 178.702 176.094 0.019 0.000 1.057 109 V CA 2.200 64.506 62.300 0.010 0.000 1.032 109 V CB -0.686 31.151 31.823 0.023 0.000 0.645 109 V HN 0.464 nan 8.190 nan 0.000 0.447 110 L N 0.457 121.698 121.223 0.030 0.000 2.265 110 L HA -0.106 4.234 4.340 -0.001 0.000 0.215 110 L C 1.989 178.928 176.870 0.114 0.000 1.117 110 L CA 1.308 56.184 54.840 0.059 0.000 0.782 110 L CB -0.545 41.547 42.059 0.054 0.000 0.914 110 L HN 0.511 nan 8.230 nan 0.000 0.441 111 V N -5.874 114.064 119.914 0.039 0.000 3.483 111 V HA 0.112 4.232 4.120 -0.001 0.000 0.301 111 V C 1.917 177.987 176.094 -0.039 0.000 1.389 111 V CA 0.011 62.299 62.300 -0.020 0.000 1.101 111 V CB 0.304 32.025 31.823 -0.171 0.000 0.971 111 V HN 0.230 nan 8.190 nan 0.000 0.434 112 M N 1.522 121.118 119.600 -0.007 0.000 2.549 112 M HA 0.191 4.670 4.480 -0.001 0.000 0.260 112 M C 1.848 178.149 176.300 0.000 0.000 1.076 112 M CA 1.442 56.728 55.300 -0.024 0.000 1.090 112 M CB -0.747 31.838 32.600 -0.026 0.000 1.418 112 M HN 0.848 nan 8.290 nan 0.000 0.486 113 G N 1.205 110.037 108.800 0.052 0.000 2.143 113 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.249 113 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.249 113 G C 0.139 175.063 174.900 0.040 0.000 0.981 113 G CA -0.058 45.081 45.100 0.064 0.000 0.665 113 G HN 0.421 nan 8.290 nan 0.000 0.528 114 L N 0.605 121.846 121.223 0.029 0.000 2.464 114 L HA 0.387 4.726 4.340 -0.001 0.000 0.264 114 L C -1.547 175.334 176.870 0.018 0.000 1.199 114 L CA -1.958 52.891 54.840 0.016 0.000 0.818 114 L CB 0.452 42.517 42.059 0.010 0.000 1.102 114 L HN -0.089 nan 8.230 nan 0.000 0.473 115 P HA 0.074 nan 4.420 nan 0.000 0.271 115 P C -0.057 177.246 177.300 0.005 0.000 1.216 115 P CA -0.202 62.903 63.100 0.008 0.000 0.776 115 P CB 0.600 32.304 31.700 0.006 0.000 0.881 116 K N 2.415 122.815 120.400 -0.001 0.000 2.089 116 K HA -0.271 4.049 4.320 -0.001 0.000 0.210 116 K C 1.452 178.051 176.600 -0.001 0.000 1.048 116 K CA 2.380 58.664 56.287 -0.006 0.000 0.926 116 K CB -0.482 32.010 32.500 -0.013 0.000 0.714 116 K HN 0.613 nan 8.250 nan 0.000 0.448 117 N N 0.277 118.977 118.700 0.001 0.000 2.520 117 N HA -0.157 4.583 4.740 -0.001 0.000 0.185 117 N C 0.850 176.364 175.510 0.006 0.000 1.068 117 N CA 1.176 54.228 53.050 0.003 0.000 0.911 117 N CB 0.089 38.578 38.487 0.003 0.000 0.961 117 N HN 0.347 nan 8.380 nan 0.000 0.446 118 E N -0.639 119.566 120.200 0.007 0.000 2.434 118 E HA 0.180 4.529 4.350 -0.001 0.000 0.207 118 E C 1.524 178.132 176.600 0.013 0.000 0.929 118 E CA -0.274 56.132 56.400 0.010 0.000 1.001 118 E CB 0.257 29.962 29.700 0.009 0.000 1.016 118 E HN 0.302 nan 8.360 nan 0.000 0.502 119 R N 0.821 121.328 120.500 0.012 0.000 2.070 119 R HA -0.086 4.254 4.340 -0.001 0.000 0.233 119 R C 2.443 178.756 176.300 0.021 0.000 1.137 119 R CA 1.532 57.641 56.100 0.015 0.000 0.945 119 R CB -0.496 29.811 30.300 0.011 0.000 0.845 119 R HN 0.133 nan 8.270 nan 0.000 0.430 120 G N 1.620 110.431 108.800 0.019 0.000 2.459 120 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 120 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 120 G C -0.910 174.013 174.900 0.038 0.000 1.183 120 G CA 0.539 45.656 45.100 0.027 0.000 0.776 120 G HN 0.274 nan 8.290 nan 0.000 0.552 121 P HA -0.047 nan 4.420 nan 0.000 0.215 121 P C 1.975 179.302 177.300 0.046 0.000 1.153 121 P CA 0.464 63.586 63.100 0.037 0.000 0.853 121 P CB -0.049 31.665 31.700 0.024 0.000 0.788 122 L N -0.560 120.686 121.223 0.038 0.000 2.109 122 L HA -0.015 4.325 4.340 -0.001 0.000 0.207 122 L C 2.194 179.095 176.870 0.052 0.000 1.086 122 L CA 1.773 56.637 54.840 0.040 0.000 0.760 122 L CB -1.456 40.619 42.059 0.026 0.000 0.910 122 L HN -0.140 nan 8.230 nan 0.000 0.437 123 A N -0.537 122.312 122.820 0.048 0.000 1.902 123 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 123 A C 2.430 180.055 177.584 0.068 0.000 1.181 123 A CA 1.750 53.816 52.037 0.049 0.000 0.623 123 A CB -1.084 17.938 19.000 0.038 0.000 0.818 123 A HN 0.534 nan 8.150 nan 0.000 0.443 124 A N -0.287 122.595 122.820 0.103 0.000 1.898 124 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 124 A C 2.138 179.875 177.584 0.254 0.000 1.181 124 A CA 1.908 54.067 52.037 0.204 0.000 0.620 124 A CB -0.422 18.703 19.000 0.207 0.000 0.819 124 A HN 0.560 nan 8.150 nan 0.000 0.442 125 K N -0.246 120.245 120.400 0.152 0.000 2.025 125 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 125 K C 1.894 178.577 176.600 0.138 0.000 1.049 125 K CA 1.417 57.781 56.287 0.129 0.000 0.933 125 K CB -0.314 32.226 32.500 0.065 0.000 0.714 125 K HN 0.450 nan 8.250 nan 0.000 0.438 126 L N 0.165 121.455 121.223 0.112 0.000 2.093 126 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 126 L C 2.608 179.545 176.870 0.112 0.000 1.085 126 L CA 1.297 56.208 54.840 0.119 0.000 0.755 126 L CB -0.704 41.411 42.059 0.094 0.000 0.904 126 L HN 0.453 nan 8.230 nan 0.000 0.435 127 G N -0.319 108.510 108.800 0.048 0.000 2.421 127 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.216 127 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.216 127 G C 1.411 176.218 174.900 -0.155 0.000 1.171 127 G CA 0.537 45.589 45.100 -0.081 0.000 0.775 127 G HN 0.237 nan 8.290 nan 0.000 0.543 128 F N 0.279 120.263 119.950 0.056 0.000 2.325 128 F HA 0.195 4.722 4.527 -0.001 0.000 0.299 128 F C 2.497 178.331 175.800 0.057 0.000 1.090 128 F CA 0.298 58.325 58.000 0.044 0.000 1.392 128 F CB 0.011 39.025 39.000 0.023 0.000 1.053 128 F HN 0.029 nan 8.300 nan 0.000 0.521 129 L N -0.772 120.580 121.223 0.214 0.000 2.109 129 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 129 L C 2.704 179.690 176.870 0.193 0.000 1.086 129 L CA 0.994 55.947 54.840 0.189 0.000 0.760 129 L CB -0.774 41.400 42.059 0.191 0.000 0.910 129 L HN 0.121 nan 8.230 nan 0.000 0.437 130 A N -0.004 122.924 122.820 0.180 0.000 1.877 130 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 130 A C 2.507 180.123 177.584 0.054 0.000 1.186 130 A CA 1.706 53.839 52.037 0.160 0.000 0.620 130 A CB -0.722 18.385 19.000 0.177 0.000 0.822 130 A HN 0.394 nan 8.150 nan 0.000 0.443 131 A N -0.518 122.320 122.820 0.032 0.000 1.902 131 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 131 A C 2.138 179.763 177.584 0.068 0.000 1.181 131 A CA 1.753 53.797 52.037 0.012 0.000 0.623 131 A CB -0.652 18.345 19.000 -0.004 0.000 0.818 131 A HN 0.719 nan 8.150 nan 0.000 0.443 132 L N -0.634 120.664 121.223 0.125 0.000 2.083 132 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 132 L C 2.458 179.407 176.870 0.130 0.000 1.083 132 L CA 2.406 57.329 54.840 0.138 0.000 0.752 132 L CB -0.437 41.714 42.059 0.152 0.000 0.899 132 L HN 0.559 nan 8.230 nan 0.000 0.433 133 M N -1.350 118.321 119.600 0.119 0.000 2.108 133 M HA -0.240 4.239 4.480 -0.001 0.000 0.261 133 M C 1.951 178.285 176.300 0.058 0.000 1.066 133 M CA 1.886 57.247 55.300 0.101 0.000 1.107 133 M CB -0.095 32.570 32.600 0.108 0.000 1.356 133 M HN 0.253 nan 8.290 nan 0.000 0.406 134 I N -0.217 120.362 120.570 0.015 0.000 2.286 134 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 134 I C 2.456 178.675 176.117 0.170 0.000 1.104 134 I CA 0.936 62.239 61.300 0.005 0.000 1.397 134 I CB -1.481 36.431 38.000 -0.148 0.000 1.072 134 I HN 0.194 nan 8.210 nan 0.000 0.417 135 V N 1.233 121.235 119.914 0.146 0.000 2.287 135 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 135 V C 2.617 178.836 176.094 0.208 0.000 1.053 135 V CA 1.537 63.945 62.300 0.181 0.000 1.027 135 V CB -0.519 31.372 31.823 0.114 0.000 0.646 135 V HN 0.328 nan 8.190 nan 0.000 0.447 136 L N 0.281 121.634 121.223 0.217 0.000 2.131 136 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 136 L C 2.527 179.575 176.870 0.296 0.000 1.092 136 L CA 1.529 56.554 54.840 0.309 0.000 0.759 136 L CB -0.980 41.277 42.059 0.330 0.000 0.903 136 L HN 0.482 nan 8.230 nan 0.000 0.435 137 G N -1.376 107.563 108.800 0.232 0.000 2.484 137 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 137 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 137 G C 1.359 176.370 174.900 0.185 0.000 1.130 137 G CA 0.155 45.368 45.100 0.190 0.000 0.784 137 G HN 0.290 nan 8.290 nan 0.000 0.543 138 Y N 2.833 123.168 120.300 0.058 0.000 2.040 138 Y HA -0.166 4.383 4.550 -0.001 0.000 0.275 138 Y C 0.193 175.896 175.900 -0.328 0.000 1.171 138 Y CA 2.235 60.190 58.100 -0.242 0.000 1.123 138 Y CB -1.018 37.294 38.460 -0.247 0.000 0.963 138 Y HN 0.220 nan 8.280 nan 0.000 0.493 139 P HA -0.122 nan 4.420 nan 0.000 0.216 139 P C 1.662 178.681 177.300 -0.469 0.000 1.150 139 P CA 2.343 64.966 63.100 -0.794 0.000 0.837 139 P CB -0.466 30.347 31.700 -1.477 0.000 0.786 140 G N -0.241 108.463 108.800 -0.161 0.000 2.402 140 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 140 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 140 G C 1.649 176.643 174.900 0.157 0.000 1.162 140 G CA 0.651 45.898 45.100 0.246 0.000 0.777 140 G HN 0.227 nan 8.290 nan 0.000 0.539 141 E N 0.136 120.402 120.200 0.110 0.000 2.110 141 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 141 E C 2.569 179.059 176.600 -0.184 0.000 0.988 141 E CA 1.260 57.681 56.400 0.035 0.000 0.804 141 E CB -0.117 29.592 29.700 0.015 0.000 0.745 141 E HN 0.367 nan 8.360 nan 0.000 0.458 142 V N -1.414 118.271 119.914 -0.381 0.000 3.633 142 V HA 0.222 4.342 4.120 -0.001 0.000 0.283 142 V C 0.860 176.810 176.094 -0.241 0.000 1.305 142 V CA 0.171 62.252 62.300 -0.365 0.000 1.153 142 V CB -0.110 31.377 31.823 -0.559 0.000 0.950 142 V HN 0.106 nan 8.190 nan 0.000 0.432 143 S N 0.974 116.568 115.700 -0.177 0.000 2.560 143 S HA 0.091 4.560 4.470 -0.001 0.000 0.284 143 S C 1.208 175.766 174.600 -0.070 0.000 1.327 143 S CA -0.014 58.130 58.200 -0.093 0.000 1.055 143 S CB 0.738 63.928 63.200 -0.017 0.000 0.868 143 S HN 0.642 nan 8.310 nan 0.000 0.506 144 E N 2.925 123.097 120.200 -0.046 0.000 2.051 144 E HA -0.089 4.261 4.350 -0.001 0.000 0.189 144 E C 0.451 177.038 176.600 -0.021 0.000 0.979 144 E CA 0.476 56.855 56.400 -0.034 0.000 0.803 144 E CB -0.294 29.392 29.700 -0.023 0.000 0.761 144 E HN 0.704 nan 8.360 nan 0.000 0.451 145 N N 0.675 119.373 118.700 -0.004 0.000 2.420 145 N HA 0.080 4.819 4.740 -0.001 0.000 0.262 145 N C -0.395 175.112 175.510 -0.005 0.000 1.144 145 N CA 0.109 53.163 53.050 0.006 0.000 0.952 145 N CB 1.096 39.601 38.487 0.030 0.000 1.081 145 N HN -0.027 nan 8.380 nan 0.000 0.480 146 A N 2.896 125.703 122.820 -0.022 0.000 2.532 146 A HA 0.504 4.824 4.320 -0.001 0.000 0.273 146 A C 0.561 178.120 177.584 -0.041 0.000 1.342 146 A CA -0.315 51.690 52.037 -0.054 0.000 0.929 146 A CB -0.604 18.357 19.000 -0.065 0.000 1.051 146 A HN 0.742 nan 8.150 nan 0.000 0.521 147 A N -0.048 122.769 122.820 -0.004 0.000 2.354 147 A HA 0.497 4.816 4.320 -0.001 0.000 0.269 147 A C 1.245 178.825 177.584 -0.005 0.000 1.109 147 A CA -0.425 51.616 52.037 0.007 0.000 0.800 147 A CB 0.265 19.296 19.000 0.051 0.000 1.045 147 A HN 0.557 nan 8.150 nan 0.000 0.489 148 L N 2.142 123.320 121.223 -0.075 0.000 2.027 148 L HA 0.044 4.383 4.340 -0.001 0.000 0.206 148 L C 0.565 177.335 176.870 -0.167 0.000 1.074 148 L CA 1.925 56.659 54.840 -0.176 0.000 0.745 148 L CB -0.644 41.196 42.059 -0.364 0.000 0.898 148 L HN 0.706 nan 8.230 nan 0.000 0.433 149 F N 0.989 120.948 119.950 0.016 0.000 2.573 149 F HA 0.461 4.988 4.527 -0.001 0.000 0.349 149 F C 0.924 176.730 175.800 0.009 0.000 1.213 149 F CA -0.026 57.975 58.000 0.001 0.000 1.300 149 F CB 0.087 39.081 39.000 -0.009 0.000 1.661 149 F HN 0.216 nan 8.300 nan 0.000 0.616 150 G N -0.273 108.626 108.800 0.165 0.000 2.435 150 G HA2 0.074 4.034 3.960 -0.001 0.000 0.296 150 G HA3 0.074 4.034 3.960 -0.001 0.000 0.296 150 G C 0.407 175.380 174.900 0.122 0.000 1.240 150 G CA -0.258 44.916 45.100 0.124 0.000 0.872 150 G HN 0.045 nan 8.290 nan 0.000 0.480 151 T N 0.006 114.646 114.554 0.143 0.000 2.624 151 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 151 T C 2.322 177.212 174.700 0.317 0.000 1.041 151 T CA 2.045 64.289 62.100 0.239 0.000 1.159 151 T CB -0.233 68.766 68.868 0.218 0.000 0.863 151 T HN 0.475 nan 8.240 nan 0.000 0.434 152 R N 0.432 121.057 120.500 0.209 0.000 2.081 152 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 152 R C 2.753 179.242 176.300 0.314 0.000 1.131 152 R CA 1.616 57.850 56.100 0.224 0.000 0.960 152 R CB -0.690 29.605 30.300 -0.008 0.000 0.856 152 R HN 0.458 nan 8.270 nan 0.000 0.436 153 G N 0.935 109.847 108.800 0.187 0.000 2.422 153 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 153 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 153 G C 1.266 176.280 174.900 0.190 0.000 1.140 153 G CA 0.572 45.774 45.100 0.171 0.000 0.775 153 G HN 0.299 nan 8.290 nan 0.000 0.545 154 L N -0.446 120.849 121.223 0.121 0.000 1.988 154 L HA 0.101 4.441 4.340 -0.001 0.000 0.207 154 L C 2.509 179.355 176.870 -0.040 0.000 1.071 154 L CA 1.618 56.448 54.840 -0.017 0.000 0.744 154 L CB -0.798 41.135 42.059 -0.211 0.000 0.893 154 L HN 0.382 nan 8.230 nan 0.000 0.433 155 W N -0.148 121.272 121.300 0.201 0.000 2.392 155 W HA 0.007 4.667 4.660 -0.001 0.000 0.279 155 W C 2.400 178.988 176.519 0.116 0.000 1.225 155 W CA 0.962 58.405 57.345 0.164 0.000 1.233 155 W CB -0.782 28.770 29.460 0.153 0.000 1.122 155 W HN 0.329 nan 8.180 nan 0.000 0.561 156 G N -0.188 108.813 108.800 0.336 0.000 2.402 156 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.216 156 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.216 156 G C 1.285 176.263 174.900 0.131 0.000 1.162 156 G CA 0.828 45.998 45.100 0.116 0.000 0.777 156 G HN 0.268 nan 8.290 nan 0.000 0.539 157 F N 1.298 121.292 119.950 0.074 0.000 2.113 157 F HA 0.087 4.614 4.527 -0.001 0.000 0.297 157 F C 2.401 178.233 175.800 0.054 0.000 1.103 157 F CA 1.038 59.067 58.000 0.049 0.000 1.248 157 F CB -0.250 38.762 39.000 0.020 0.000 0.999 157 F HN 0.027 nan 8.300 nan 0.000 0.475 158 L N -0.571 120.625 121.223 -0.044 0.000 2.046 158 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 158 L C 2.787 179.634 176.870 -0.039 0.000 1.077 158 L CA 1.665 56.444 54.840 -0.102 0.000 0.747 158 L CB -1.095 40.964 42.059 -0.000 0.000 0.896 158 L HN 0.270 nan 8.230 nan 0.000 0.432 159 S N -0.867 114.867 115.700 0.057 0.000 2.399 159 S HA -0.185 4.284 4.470 -0.001 0.000 0.231 159 S C 1.940 176.570 174.600 0.050 0.000 1.022 159 S CA 1.911 60.153 58.200 0.070 0.000 0.983 159 S CB -0.221 63.001 63.200 0.036 0.000 0.803 159 S HN 0.421 nan 8.310 nan 0.000 0.480 160 T N 2.423 116.969 114.554 -0.013 0.000 2.881 160 T HA 0.016 4.366 4.350 -0.001 0.000 0.270 160 T C 1.591 176.319 174.700 0.046 0.000 1.068 160 T CA 1.340 63.480 62.100 0.067 0.000 1.131 160 T CB -0.363 68.504 68.868 -0.002 0.000 0.871 160 T HN 0.429 nan 8.240 nan 0.000 0.479 161 I N 1.809 122.324 120.570 -0.091 0.000 2.091 161 I HA -0.164 4.006 4.170 -0.001 0.000 0.239 161 I C -0.340 175.922 176.117 0.242 0.000 1.061 161 I CA 1.438 62.729 61.300 -0.015 0.000 1.317 161 I CB -1.345 36.635 38.000 -0.034 0.000 1.031 161 I HN 0.203 nan 8.210 nan 0.000 0.401 162 P HA -0.208 nan 4.420 nan 0.000 0.221 162 P C 1.744 179.286 177.300 0.402 0.000 1.150 162 P CA 1.501 64.828 63.100 0.377 0.000 0.800 162 P CB -0.232 31.624 31.700 0.259 0.000 0.787 163 F N 2.646 122.703 119.950 0.178 0.000 2.102 163 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 163 F C 2.099 177.994 175.800 0.159 0.000 1.105 163 F CA 1.551 59.661 58.000 0.183 0.000 1.239 163 F CB -1.231 37.848 39.000 0.133 0.000 0.991 163 F HN -0.207 nan 8.300 nan 0.000 0.474 164 V N -2.277 117.588 119.914 -0.082 0.000 2.594 164 V HA -0.252 3.868 4.120 -0.001 0.000 0.253 164 V C 2.168 178.188 176.094 -0.122 0.000 1.069 164 V CA 1.594 63.740 62.300 -0.257 0.000 1.082 164 V CB -1.683 29.984 31.823 -0.260 0.000 0.680 164 V HN 0.478 nan 8.190 nan 0.000 0.469 165 W N 0.286 121.596 121.300 0.016 0.000 2.381 165 W HA 0.053 4.712 4.660 -0.001 0.000 0.301 165 W C 2.416 179.009 176.519 0.123 0.000 1.205 165 W CA 1.336 58.736 57.345 0.092 0.000 1.285 165 W CB -0.180 29.331 29.460 0.084 0.000 1.133 165 W HN 0.167 nan 8.180 nan 0.000 0.521 166 I N -0.013 120.747 120.570 0.317 0.000 2.179 166 I HA -0.359 3.811 4.170 -0.001 0.000 0.242 166 I C 2.221 178.394 176.117 0.094 0.000 1.088 166 I CA 1.324 62.744 61.300 0.201 0.000 1.357 166 I CB -0.720 37.413 38.000 0.222 0.000 1.051 166 I HN -0.039 nan 8.210 nan 0.000 0.409 167 L N -0.682 120.533 121.223 -0.014 0.000 2.046 167 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 167 L C 2.702 179.673 176.870 0.170 0.000 1.077 167 L CA 1.486 56.351 54.840 0.042 0.000 0.747 167 L CB -0.957 40.984 42.059 -0.196 0.000 0.896 167 L HN 0.283 nan 8.230 nan 0.000 0.432 168 Y N 1.182 121.488 120.300 0.009 0.000 2.097 168 Y HA -0.291 4.259 4.550 -0.001 0.000 0.282 168 Y C 2.430 178.393 175.900 0.104 0.000 1.152 168 Y CA 1.630 59.748 58.100 0.031 0.000 1.136 168 Y CB -0.382 38.053 38.460 -0.042 0.000 0.975 168 Y HN -0.020 nan 8.280 nan 0.000 0.498 169 I N -0.152 120.418 120.570 -0.000 0.000 2.163 169 I HA -0.365 3.805 4.170 -0.001 0.000 0.243 169 I C 2.430 178.463 176.117 -0.141 0.000 1.085 169 I CA 1.613 62.852 61.300 -0.101 0.000 1.347 169 I CB -0.498 37.556 38.000 0.090 0.000 1.044 169 I HN 0.293 nan 8.210 nan 0.000 0.408 170 L N -0.805 120.359 121.223 -0.099 0.000 2.056 170 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 170 L C 2.382 179.051 176.870 -0.336 0.000 1.078 170 L CA 1.461 56.166 54.840 -0.226 0.000 0.749 170 L CB -0.488 41.390 42.059 -0.302 0.000 0.901 170 L HN 0.146 nan 8.230 nan 0.000 0.433 171 F N -0.821 119.041 119.950 -0.148 0.000 2.317 171 F HA -0.058 4.469 4.527 -0.001 0.000 0.293 171 F C 2.444 178.152 175.800 -0.154 0.000 1.085 171 F CA 1.074 58.997 58.000 -0.128 0.000 1.390 171 F CB -0.284 38.654 39.000 -0.103 0.000 1.077 171 F HN -0.076 nan 8.300 nan 0.000 0.517 172 T N -1.653 112.842 114.554 -0.097 0.000 3.044 172 T HA -0.095 4.254 4.350 -0.001 0.000 0.237 172 T C 1.819 176.381 174.700 -0.229 0.000 1.001 172 T CA 0.427 62.417 62.100 -0.184 0.000 1.160 172 T CB -0.187 68.500 68.868 -0.302 0.000 0.889 172 T HN 0.117 nan 8.240 nan 0.000 0.442 173 Q N 0.290 119.876 119.800 -0.356 0.000 2.291 173 Q HA 0.118 4.457 4.340 -0.001 0.000 0.205 173 Q C 1.463 177.388 176.000 -0.125 0.000 0.970 173 Q CA 0.879 56.551 55.803 -0.217 0.000 0.876 173 Q CB -0.029 28.582 28.738 -0.211 0.000 0.935 173 Q HN 0.445 nan 8.270 nan 0.000 0.455 174 L N -1.339 119.803 121.223 -0.134 0.000 2.766 174 L HA 0.275 4.614 4.340 -0.001 0.000 0.242 174 L C 1.896 178.705 176.870 -0.102 0.000 1.136 174 L CA 0.144 54.920 54.840 -0.107 0.000 0.933 174 L CB 0.320 42.305 42.059 -0.122 0.000 1.241 174 L HN 0.232 nan 8.230 nan 0.000 0.522 175 G N 0.273 109.015 108.800 -0.098 0.000 2.469 175 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.220 175 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.220 175 G C 1.068 175.938 174.900 -0.051 0.000 1.136 175 G CA 1.018 46.076 45.100 -0.071 0.000 0.759 175 G HN 0.271 nan 8.290 nan 0.000 0.562 176 D N -0.152 120.222 120.400 -0.043 0.000 2.183 176 D HA -0.013 4.626 4.640 -0.001 0.000 0.205 176 D C 2.746 179.027 176.300 -0.032 0.000 0.962 176 D CA 1.102 55.083 54.000 -0.030 0.000 0.849 176 D CB -0.527 40.260 40.800 -0.021 0.000 0.978 176 D HN 0.186 nan 8.370 nan 0.000 0.488 177 T N 1.288 115.818 114.554 -0.039 0.000 2.759 177 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 177 T C 2.158 176.834 174.700 -0.041 0.000 1.042 177 T CA 0.671 62.750 62.100 -0.035 0.000 1.140 177 T CB -0.088 68.757 68.868 -0.039 0.000 0.864 177 T HN 0.184 nan 8.240 nan 0.000 0.455 178 I N 0.647 121.184 120.570 -0.056 0.000 2.353 178 I HA -0.094 4.075 4.170 -0.001 0.000 0.248 178 I C 2.660 178.749 176.117 -0.046 0.000 1.119 178 I CA 0.876 62.139 61.300 -0.062 0.000 1.417 178 I CB -0.332 37.616 38.000 -0.087 0.000 1.078 178 I HN 0.130 nan 8.210 nan 0.000 0.421 179 Q N 0.532 120.310 119.800 -0.038 0.000 2.369 179 Q HA -0.123 4.216 4.340 -0.001 0.000 0.206 179 Q C 2.104 178.090 176.000 -0.023 0.000 0.963 179 Q CA 0.857 56.643 55.803 -0.027 0.000 0.894 179 Q CB -0.298 28.427 28.738 -0.021 0.000 0.965 179 Q HN 0.467 nan 8.270 nan 0.000 0.475 180 R N 0.210 120.696 120.500 -0.023 0.000 2.189 180 R HA -0.044 4.296 4.340 -0.001 0.000 0.218 180 R C 0.337 176.627 176.300 -0.018 0.000 1.074 180 R CA 0.297 56.387 56.100 -0.017 0.000 0.991 180 R CB 0.432 30.724 30.300 -0.014 0.000 0.883 180 R HN 0.195 nan 8.270 nan 0.000 0.457 181 Q N 0.709 120.495 119.800 -0.024 0.000 2.471 181 Q HA 0.038 4.378 4.340 -0.001 0.000 0.223 181 Q C 0.388 176.372 176.000 -0.025 0.000 1.045 181 Q CA 0.208 55.995 55.803 -0.026 0.000 0.956 181 Q CB 0.925 29.640 28.738 -0.037 0.000 1.249 181 Q HN 0.223 nan 8.270 nan 0.000 0.549 182 S N -0.578 115.107 115.700 -0.026 0.000 2.580 182 S HA -0.043 4.427 4.470 -0.001 0.000 0.261 182 S C 1.316 175.899 174.600 -0.028 0.000 1.366 182 S CA 0.220 58.405 58.200 -0.025 0.000 0.996 182 S CB 0.589 63.773 63.200 -0.027 0.000 0.902 182 S HN 0.614 nan 8.310 nan 0.000 0.566 183 S N 0.466 116.151 115.700 -0.024 0.000 2.359 183 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 183 S C 2.097 176.680 174.600 -0.027 0.000 1.035 183 S CA 1.631 59.818 58.200 -0.023 0.000 1.018 183 S CB -0.643 62.547 63.200 -0.018 0.000 0.876 183 S HN 0.804 nan 8.310 nan 0.000 0.448 184 R N 0.049 120.530 120.500 -0.031 0.000 2.073 184 R HA 0.013 4.353 4.340 -0.001 0.000 0.229 184 R C 2.095 178.366 176.300 -0.049 0.000 1.120 184 R CA 1.564 57.642 56.100 -0.036 0.000 0.967 184 R CB -0.474 29.804 30.300 -0.037 0.000 0.862 184 R HN 0.345 nan 8.270 nan 0.000 0.436 185 V N 0.129 120.009 119.914 -0.057 0.000 2.358 185 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 185 V C 2.299 178.351 176.094 -0.069 0.000 1.047 185 V CA 2.038 64.293 62.300 -0.075 0.000 1.035 185 V CB -0.495 31.282 31.823 -0.077 0.000 0.658 185 V HN 0.476 nan 8.190 nan 0.000 0.452 186 S N -0.423 115.245 115.700 -0.054 0.000 2.387 186 S HA -0.246 4.224 4.470 -0.001 0.000 0.230 186 S C 2.055 176.626 174.600 -0.049 0.000 1.035 186 S CA 2.476 60.646 58.200 -0.050 0.000 1.014 186 S CB -0.359 62.819 63.200 -0.037 0.000 0.836 186 S HN 0.712 nan 8.310 nan 0.000 0.466 187 T N 2.459 116.988 114.554 -0.041 0.000 2.812 187 T HA 0.116 4.465 4.350 -0.001 0.000 0.264 187 T C 1.750 176.427 174.700 -0.039 0.000 1.042 187 T CA 1.227 63.307 62.100 -0.032 0.000 1.140 187 T CB -0.295 68.559 68.868 -0.023 0.000 0.870 187 T HN 0.318 nan 8.240 nan 0.000 0.445 188 L N 0.492 121.684 121.223 -0.052 0.000 2.046 188 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 188 L C 2.473 179.296 176.870 -0.079 0.000 1.077 188 L CA 1.119 55.922 54.840 -0.061 0.000 0.747 188 L CB -0.641 41.370 42.059 -0.080 0.000 0.896 188 L HN 0.237 nan 8.230 nan 0.000 0.432 189 L N -0.397 120.771 121.223 -0.092 0.000 2.083 189 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 189 L C 2.679 179.485 176.870 -0.107 0.000 1.083 189 L CA 1.308 56.082 54.840 -0.111 0.000 0.752 189 L CB -1.054 40.938 42.059 -0.111 0.000 0.899 189 L HN 0.316 nan 8.230 nan 0.000 0.433 190 G N -0.164 108.586 108.800 -0.083 0.000 2.418 190 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 190 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 190 G C 1.372 176.248 174.900 -0.040 0.000 1.158 190 G CA 0.673 45.731 45.100 -0.071 0.000 0.771 190 G HN 0.321 nan 8.290 nan 0.000 0.545 191 N N 1.172 119.859 118.700 -0.022 0.000 2.244 191 N HA -0.010 4.729 4.740 -0.001 0.000 0.183 191 N C 2.399 177.924 175.510 0.025 0.000 1.016 191 N CA 1.103 54.159 53.050 0.011 0.000 0.866 191 N CB -0.392 38.102 38.487 0.012 0.000 0.980 191 N HN 0.322 nan 8.380 nan 0.000 0.430 192 A N 1.179 123.990 122.820 -0.014 0.000 1.898 192 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 192 A C 2.260 179.891 177.584 0.077 0.000 1.181 192 A CA 1.157 53.203 52.037 0.016 0.000 0.620 192 A CB -0.434 18.487 19.000 -0.133 0.000 0.819 192 A HN 0.228 nan 8.150 nan 0.000 0.442 193 R N -0.989 119.479 120.500 -0.054 0.000 2.096 193 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 193 R C 1.939 178.227 176.300 -0.019 0.000 1.127 193 R CA 1.525 57.519 56.100 -0.175 0.000 0.968 193 R CB -0.347 29.678 30.300 -0.458 0.000 0.861 193 R HN 0.396 nan 8.270 nan 0.000 0.440 194 L N 0.663 121.929 121.223 0.072 0.000 2.056 194 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 194 L C 2.090 179.053 176.870 0.154 0.000 1.078 194 L CA 1.314 56.262 54.840 0.179 0.000 0.749 194 L CB -0.592 41.548 42.059 0.136 0.000 0.901 194 L HN 0.263 nan 8.230 nan 0.000 0.433 195 L N -1.046 120.261 121.223 0.141 0.000 2.046 195 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 195 L C 2.343 179.305 176.870 0.153 0.000 1.077 195 L CA 1.746 56.687 54.840 0.167 0.000 0.747 195 L CB -0.679 41.514 42.059 0.223 0.000 0.896 195 L HN 0.345 nan 8.230 nan 0.000 0.432 196 L N -1.417 119.849 121.223 0.072 0.000 1.994 196 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 196 L C 2.461 179.286 176.870 -0.075 0.000 1.071 196 L CA 1.747 56.464 54.840 -0.204 0.000 0.745 196 L CB -0.422 41.353 42.059 -0.473 0.000 0.892 196 L HN 0.405 nan 8.230 nan 0.000 0.431 197 L N 0.301 121.570 121.223 0.077 0.000 1.990 197 L HA -0.211 4.129 4.340 -0.001 0.000 0.213 197 L C 2.562 179.578 176.870 0.243 0.000 1.072 197 L CA 2.287 57.246 54.840 0.197 0.000 0.755 197 L CB -0.980 41.214 42.059 0.224 0.000 0.889 197 L HN 0.310 nan 8.230 nan 0.000 0.432 198 A N -1.149 121.789 122.820 0.198 0.000 1.877 198 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 198 A C 2.368 180.093 177.584 0.236 0.000 1.186 198 A CA 2.765 54.915 52.037 0.187 0.000 0.620 198 A CB -1.441 17.644 19.000 0.141 0.000 0.822 198 A HN 0.660 nan 8.150 nan 0.000 0.443 199 T N -4.451 110.267 114.554 0.273 0.000 2.770 199 T HA -0.174 4.175 4.350 -0.001 0.000 0.263 199 T C 1.650 176.647 174.700 0.494 0.000 1.039 199 T CA 1.243 63.532 62.100 0.315 0.000 1.142 199 T CB -0.520 68.540 68.868 0.319 0.000 0.868 199 T HN 0.494 nan 8.240 nan 0.000 0.435 200 W N 2.253 123.695 121.300 0.238 0.000 2.363 200 W HA 0.268 4.928 4.660 -0.001 0.000 0.296 200 W C 2.807 179.446 176.519 0.200 0.000 1.212 200 W CA 0.343 57.839 57.345 0.251 0.000 1.260 200 W CB -1.204 28.377 29.460 0.202 0.000 1.131 200 W HN 0.451 nan 8.180 nan 0.000 0.530 201 G N -0.425 108.656 108.800 0.469 0.000 2.450 201 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.220 201 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.220 201 G C 1.448 176.444 174.900 0.161 0.000 1.130 201 G CA 0.854 46.146 45.100 0.320 0.000 0.760 201 G HN 0.254 nan 8.290 nan 0.000 0.557 202 F N 0.956 120.906 119.950 -0.000 0.000 2.126 202 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 202 F C 2.452 178.125 175.800 -0.212 0.000 1.096 202 F CA 1.314 59.209 58.000 -0.174 0.000 1.255 202 F CB -0.265 38.517 39.000 -0.363 0.000 0.997 202 F HN 0.239 nan 8.300 nan 0.000 0.479 203 Y N 0.871 121.104 120.300 -0.111 0.000 2.128 203 Y HA -0.147 4.403 4.550 -0.001 0.000 0.284 203 Y C -0.194 175.601 175.900 -0.174 0.000 1.154 203 Y CA 1.685 59.680 58.100 -0.175 0.000 1.149 203 Y CB -2.611 35.649 38.460 -0.333 0.000 0.976 203 Y HN 0.129 nan 8.280 nan 0.000 0.505 204 P HA -0.120 nan 4.420 nan 0.000 0.221 204 P C 1.393 178.707 177.300 0.023 0.000 1.150 204 P CA 1.542 64.628 63.100 -0.025 0.000 0.800 204 P CB -0.044 31.611 31.700 -0.074 0.000 0.787 205 I N 0.361 120.869 120.570 -0.103 0.000 2.202 205 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 205 I C 2.610 178.606 176.117 -0.202 0.000 1.091 205 I CA 1.492 62.710 61.300 -0.136 0.000 1.368 205 I CB -0.814 37.077 38.000 -0.181 0.000 1.058 205 I HN -0.095 nan 8.210 nan 0.000 0.410 206 A N -0.114 122.440 122.820 -0.444 0.000 1.972 206 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 206 A C 2.277 179.848 177.584 -0.021 0.000 1.169 206 A CA 1.348 53.152 52.037 -0.388 0.000 0.635 206 A CB -0.993 17.532 19.000 -0.791 0.000 0.810 206 A HN 0.553 nan 8.150 nan 0.000 0.446 207 Y N -0.061 120.221 120.300 -0.029 0.000 2.274 207 Y HA -0.144 4.406 4.550 -0.001 0.000 0.290 207 Y C 2.185 178.105 175.900 0.034 0.000 1.145 207 Y CA 2.093 60.239 58.100 0.076 0.000 1.203 207 Y CB -0.179 38.343 38.460 0.103 0.000 0.984 207 Y HN 0.276 nan 8.280 nan 0.000 0.533 208 M N -1.059 118.610 119.600 0.115 0.000 2.388 208 M HA -0.114 4.366 4.480 -0.001 0.000 0.265 208 M C 1.735 178.011 176.300 -0.041 0.000 1.088 208 M CA 0.301 55.616 55.300 0.026 0.000 1.134 208 M CB -0.081 32.563 32.600 0.072 0.000 1.384 208 M HN 0.224 nan 8.290 nan 0.000 0.447 209 I N 1.594 122.137 120.570 -0.045 0.000 2.091 209 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 209 I C -0.297 175.795 176.117 -0.042 0.000 1.046 209 I CA 2.024 63.297 61.300 -0.045 0.000 1.306 209 I CB -2.699 35.270 38.000 -0.051 0.000 1.018 209 I HN 0.224 nan 8.210 nan 0.000 0.404 210 P HA -0.086 nan 4.420 nan 0.000 0.239 210 P C 0.553 177.816 177.300 -0.061 0.000 1.184 210 P CA 0.752 63.822 63.100 -0.050 0.000 0.760 210 P CB -0.116 31.549 31.700 -0.058 0.000 0.884 211 M N -1.238 118.318 119.600 -0.074 0.000 2.654 211 M HA 0.788 5.268 4.480 -0.001 0.000 0.310 211 M C -0.768 175.498 176.300 -0.056 0.000 1.211 211 M CA -0.823 54.435 55.300 -0.070 0.000 0.947 211 M CB 2.554 35.098 32.600 -0.094 0.000 1.647 211 M HN -0.164 nan 8.290 nan 0.000 0.481 221 T N -2.324 112.281 114.554 0.084 0.000 2.874 221 T HA 0.442 4.792 4.350 -0.001 0.000 0.281 221 T C -1.635 173.124 174.700 0.097 0.000 0.994 221 T CA -1.023 61.124 62.100 0.078 0.000 1.015 221 T CB 2.160 71.063 68.868 0.059 0.000 1.028 221 T HN -0.293 nan 8.240 nan 0.000 0.523 222 P HA -0.040 nan 4.420 nan 0.000 0.215 222 P C 1.842 179.196 177.300 0.090 0.000 1.157 222 P CA 1.569 64.730 63.100 0.102 0.000 0.874 222 P CB -0.471 31.275 31.700 0.078 0.000 0.790 223 G N -1.419 107.421 108.800 0.066 0.000 2.442 223 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 223 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 223 G C 1.451 176.387 174.900 0.061 0.000 1.141 223 G CA 1.535 46.666 45.100 0.052 0.000 0.763 223 G HN 0.210 nan 8.290 nan 0.000 0.554 224 T N 0.579 115.178 114.554 0.076 0.000 2.857 224 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 224 T C 2.259 177.033 174.700 0.123 0.000 1.048 224 T CA 0.774 62.926 62.100 0.086 0.000 1.139 224 T CB -0.028 68.890 68.868 0.083 0.000 0.874 224 T HN 0.257 nan 8.240 nan 0.000 0.455 225 I N 0.876 121.540 120.570 0.156 0.000 2.315 225 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 225 I C 2.197 178.416 176.117 0.169 0.000 1.117 225 I CA 0.905 62.337 61.300 0.220 0.000 1.404 225 I CB -0.015 38.163 38.000 0.296 0.000 1.071 225 I HN 0.025 nan 8.210 nan 0.000 0.419 226 V N 1.333 121.313 119.914 0.110 0.000 2.295 226 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 226 V C 2.729 178.821 176.094 -0.004 0.000 1.049 226 V CA 1.976 64.284 62.300 0.012 0.000 1.024 226 V CB -1.153 30.672 31.823 0.005 0.000 0.648 226 V HN 0.576 nan 8.190 nan 0.000 0.447 227 A N -0.654 122.183 122.820 0.029 0.000 1.933 227 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 227 A C 2.224 179.838 177.584 0.051 0.000 1.175 227 A CA 1.714 53.765 52.037 0.024 0.000 0.628 227 A CB -0.476 18.542 19.000 0.030 0.000 0.814 227 A HN 0.500 nan 8.150 nan 0.000 0.444 228 L N -0.972 120.313 121.223 0.104 0.000 2.044 228 L HA -0.182 4.157 4.340 -0.001 0.000 0.205 228 L C 2.901 179.924 176.870 0.255 0.000 1.075 228 L CA 1.073 56.004 54.840 0.152 0.000 0.747 228 L CB -0.451 41.762 42.059 0.257 0.000 0.903 228 L HN 0.346 nan 8.230 nan 0.000 0.435 229 Q N -0.440 119.519 119.800 0.266 0.000 2.084 229 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 229 Q C 2.372 178.490 176.000 0.197 0.000 0.978 229 Q CA 1.318 57.313 55.803 0.321 0.000 0.844 229 Q CB -0.580 28.228 28.738 0.117 0.000 0.898 229 Q HN 0.361 nan 8.270 nan 0.000 0.426 230 V N 0.420 120.344 119.914 0.017 0.000 2.358 230 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 230 V C 2.283 178.344 176.094 -0.055 0.000 1.047 230 V CA 1.933 64.203 62.300 -0.051 0.000 1.035 230 V CB -1.096 30.663 31.823 -0.106 0.000 0.658 230 V HN 0.443 nan 8.190 nan 0.000 0.452 231 G N -1.496 107.259 108.800 -0.075 0.000 2.414 231 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.215 231 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.215 231 G C 1.437 176.070 174.900 -0.444 0.000 1.188 231 G CA 0.820 45.729 45.100 -0.317 0.000 0.783 231 G HN 0.477 nan 8.290 nan 0.000 0.537 232 Y N 1.550 121.910 120.300 0.099 0.000 2.256 232 Y HA -0.089 4.461 4.550 -0.001 0.000 0.288 232 Y C 3.284 179.325 175.900 0.236 0.000 1.155 232 Y CA 1.520 59.782 58.100 0.270 0.000 1.203 232 Y CB -0.740 38.026 38.460 0.511 0.000 0.980 232 Y HN 0.143 nan 8.280 nan 0.000 0.530 233 T N -0.087 114.684 114.554 0.362 0.000 2.904 233 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 233 T C 2.046 176.812 174.700 0.110 0.000 1.059 233 T CA 1.212 63.501 62.100 0.315 0.000 1.137 233 T CB -0.315 68.751 68.868 0.330 0.000 0.879 233 T HN 0.234 nan 8.240 nan 0.000 0.467 234 I N 1.236 121.795 120.570 -0.019 0.000 2.286 234 I HA -0.092 4.078 4.170 -0.001 0.000 0.245 234 I C 2.874 178.942 176.117 -0.081 0.000 1.104 234 I CA 0.852 62.105 61.300 -0.078 0.000 1.397 234 I CB -0.389 37.506 38.000 -0.175 0.000 1.072 234 I HN 0.176 nan 8.210 nan 0.000 0.417 235 A N 0.669 123.370 122.820 -0.200 0.000 1.858 235 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 235 A C 1.966 179.648 177.584 0.163 0.000 1.190 235 A CA 2.193 54.144 52.037 -0.143 0.000 0.617 235 A CB -0.693 18.002 19.000 -0.509 0.000 0.827 235 A HN 0.326 nan 8.150 nan 0.000 0.443 236 D N -0.332 120.247 120.400 0.298 0.000 2.104 236 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 236 D C 2.052 178.470 176.300 0.197 0.000 0.994 236 D CA 1.503 55.705 54.000 0.336 0.000 0.830 236 D CB -0.515 40.558 40.800 0.455 0.000 0.959 236 D HN 0.201 nan 8.370 nan 0.000 0.452 237 V N 0.821 120.806 119.914 0.119 0.000 2.343 237 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 237 V C 2.563 178.735 176.094 0.130 0.000 1.051 237 V CA 1.120 63.471 62.300 0.085 0.000 1.036 237 V CB -0.358 31.503 31.823 0.064 0.000 0.654 237 V HN 0.209 nan 8.190 nan 0.000 0.451 238 L N -0.074 121.225 121.223 0.127 0.000 2.109 238 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 238 L C 2.623 179.619 176.870 0.210 0.000 1.086 238 L CA 1.331 56.261 54.840 0.151 0.000 0.760 238 L CB -0.711 41.413 42.059 0.109 0.000 0.910 238 L HN 0.343 nan 8.230 nan 0.000 0.437 239 A N -0.062 122.882 122.820 0.207 0.000 2.066 239 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 239 A C 2.122 179.808 177.584 0.170 0.000 1.157 239 A CA 1.444 53.599 52.037 0.197 0.000 0.670 239 A CB -0.084 19.046 19.000 0.218 0.000 0.804 239 A HN 0.355 nan 8.150 nan 0.000 0.453 240 K N -1.506 119.034 120.400 0.233 0.000 2.354 240 K HA 0.413 4.733 4.320 -0.001 0.000 0.210 240 K C 2.209 179.022 176.600 0.356 0.000 1.184 240 K CA 0.686 57.142 56.287 0.282 0.000 0.880 240 K CB -0.090 32.551 32.500 0.236 0.000 1.328 240 K HN 0.201 nan 8.250 nan 0.000 0.466 241 A N 1.148 124.150 122.820 0.302 0.000 1.855 241 A HA 0.069 4.389 4.320 -0.001 0.000 0.213 241 A C 2.326 180.112 177.584 0.335 0.000 1.195 241 A CA 1.666 53.906 52.037 0.338 0.000 0.610 241 A CB -1.319 17.782 19.000 0.169 0.000 0.837 241 A HN 0.342 nan 8.150 nan 0.000 0.444 242 G N -1.583 107.368 108.800 0.252 0.000 2.418 242 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 242 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 242 G C 1.574 176.641 174.900 0.278 0.000 1.158 242 G CA 1.305 46.539 45.100 0.224 0.000 0.771 242 G HN 0.562 nan 8.290 nan 0.000 0.545 243 Y N 1.974 122.372 120.300 0.164 0.000 2.181 243 Y HA -0.027 4.523 4.550 -0.001 0.000 0.288 243 Y C 2.742 178.712 175.900 0.117 0.000 1.146 243 Y CA 1.582 59.763 58.100 0.136 0.000 1.164 243 Y CB -0.492 38.062 38.460 0.157 0.000 0.982 243 Y HN 0.122 nan 8.280 nan 0.000 0.515 244 G N -0.494 108.468 108.800 0.271 0.000 2.442 244 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 244 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 244 G C 1.685 176.641 174.900 0.094 0.000 1.141 244 G CA 1.381 46.472 45.100 -0.015 0.000 0.763 244 G HN 0.371 nan 8.290 nan 0.000 0.554 245 V N 0.785 120.925 119.914 0.376 0.000 2.407 245 V HA -0.092 4.028 4.120 -0.001 0.000 0.248 245 V C 2.860 179.106 176.094 0.255 0.000 1.055 245 V CA 1.203 63.756 62.300 0.422 0.000 1.049 245 V CB -0.314 31.682 31.823 0.287 0.000 0.662 245 V HN 0.342 nan 8.190 nan 0.000 0.455 246 L N -0.800 120.479 121.223 0.093 0.000 2.093 246 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 246 L C 2.454 179.263 176.870 -0.101 0.000 1.085 246 L CA 1.155 55.989 54.840 -0.011 0.000 0.755 246 L CB -0.404 41.615 42.059 -0.066 0.000 0.904 246 L HN 0.270 nan 8.230 nan 0.000 0.435 247 I N -0.709 119.747 120.570 -0.190 0.000 2.226 247 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 247 I C 2.529 178.580 176.117 -0.111 0.000 1.100 247 I CA 1.662 62.820 61.300 -0.236 0.000 1.374 247 I CB -1.085 36.721 38.000 -0.325 0.000 1.057 247 I HN 0.282 nan 8.210 nan 0.000 0.413 248 Y N 2.441 122.677 120.300 -0.107 0.000 2.181 248 Y HA -0.262 4.287 4.550 -0.001 0.000 0.288 248 Y C 2.259 178.141 175.900 -0.029 0.000 1.146 248 Y CA 2.110 60.193 58.100 -0.029 0.000 1.164 248 Y CB -0.760 37.799 38.460 0.164 0.000 0.982 248 Y HN 0.234 nan 8.280 nan 0.000 0.515 249 N N 0.054 118.662 118.700 -0.153 0.000 2.244 249 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 249 N C 1.727 177.080 175.510 -0.262 0.000 1.016 249 N CA 1.713 54.613 53.050 -0.249 0.000 0.866 249 N CB -0.198 38.258 38.487 -0.051 0.000 0.980 249 N HN 0.405 nan 8.380 nan 0.000 0.430 250 I N 0.440 120.871 120.570 -0.232 0.000 2.202 250 I HA -0.195 3.974 4.170 -0.001 0.000 0.242 250 I C 2.347 178.240 176.117 -0.373 0.000 1.091 250 I CA 0.796 61.944 61.300 -0.254 0.000 1.368 250 I CB -0.332 37.530 38.000 -0.230 0.000 1.058 250 I HN 0.137 nan 8.210 nan 0.000 0.410 251 A N 0.691 123.260 122.820 -0.419 0.000 1.940 251 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 251 A C 2.366 179.676 177.584 -0.456 0.000 1.176 251 A CA 2.032 53.726 52.037 -0.573 0.000 0.631 251 A CB -0.521 18.286 19.000 -0.321 0.000 0.814 251 A HN 0.351 nan 8.150 nan 0.000 0.446 252 K N -0.492 119.648 120.400 -0.434 0.000 2.057 252 K HA 0.007 4.326 4.320 -0.001 0.000 0.206 252 K C 2.155 178.626 176.600 -0.215 0.000 1.050 252 K CA 1.109 57.185 56.287 -0.351 0.000 0.935 252 K CB -0.317 31.855 32.500 -0.547 0.000 0.715 252 K HN 0.351 nan 8.250 nan 0.000 0.439 253 A N 1.305 123.994 122.820 -0.219 0.000 1.933 253 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 253 A C 1.864 179.382 177.584 -0.110 0.000 1.175 253 A CA 1.630 53.584 52.037 -0.138 0.000 0.628 253 A CB -0.320 18.601 19.000 -0.131 0.000 0.814 253 A HN 0.287 nan 8.150 nan 0.000 0.444 254 K N -0.140 120.153 120.400 -0.177 0.000 2.057 254 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 254 K C 2.383 179.033 176.600 0.083 0.000 1.050 254 K CA 1.353 57.575 56.287 -0.107 0.000 0.935 254 K CB -0.197 32.121 32.500 -0.303 0.000 0.715 254 K HN 0.419 nan 8.250 nan 0.000 0.439 255 S N 1.611 117.363 115.700 0.087 0.000 2.359 255 S HA -0.203 4.266 4.470 -0.001 0.000 0.223 255 S C 1.793 176.561 174.600 0.279 0.000 1.039 255 S CA 1.585 59.981 58.200 0.327 0.000 1.042 255 S CB -0.300 63.006 63.200 0.176 0.000 0.915 255 S HN 0.356 nan 8.310 nan 0.000 0.439 256 E N 1.120 121.383 120.200 0.105 0.000 2.058 256 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 256 E C 2.146 178.759 176.600 0.022 0.000 0.997 256 E CA 1.278 57.711 56.400 0.055 0.000 0.801 256 E CB -0.286 29.419 29.700 0.008 0.000 0.746 256 E HN 0.616 nan 8.360 nan 0.000 0.450 257 E N 1.023 121.231 120.200 0.014 0.000 2.118 257 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 257 E C 0.909 177.482 176.600 -0.044 0.000 0.992 257 E CA 0.853 57.245 56.400 -0.013 0.000 0.804 257 E CB -0.090 29.606 29.700 -0.008 0.000 0.741 257 E HN 0.340 nan 8.360 nan 0.000 0.458 258 E N 0.335 120.515 120.200 -0.032 0.000 2.303 258 E HA 0.116 4.465 4.350 -0.001 0.000 0.211 258 E C 0.544 176.821 176.600 -0.538 0.000 1.223 258 E CA 0.027 56.289 56.400 -0.231 0.000 1.344 258 E CB 0.058 29.710 29.700 -0.081 0.000 1.299 258 E HN 0.323 nan 8.360 nan 0.000 0.441 259 G N 1.255 109.898 108.800 -0.262 0.000 2.380 259 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.298 259 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.298 259 G C -0.046 174.727 174.900 -0.211 0.000 0.989 259 G CA 0.343 45.311 45.100 -0.221 0.000 0.836 259 G HN 0.257 nan 8.290 nan 0.000 0.511 260 F N 0.552 120.509 119.950 0.011 0.000 2.389 260 F HA 0.423 4.949 4.527 -0.001 0.000 0.337 260 F C 1.010 176.815 175.800 0.008 0.000 1.112 260 F CA -0.853 57.154 58.000 0.012 0.000 1.192 260 F CB 0.692 39.708 39.000 0.027 0.000 1.185 260 F HN 0.025 nan 8.300 nan 0.000 0.552 261 N N 0.000 118.838 118.700 0.229 0.000 1.763 261 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 261 N CA 0.000 53.122 53.050 0.120 0.000 0.885 261 N CB 0.000 38.535 38.487 0.080 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667