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 3mka_1_X DATA FIRST_RESID -38 DATA SEQUENCE VDLSSFTDFL RRQAPELLPA SIXXXXXXXX XXXQLPHGXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA TIVALKYPGG DATA SEQUENCE VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV AVEFARLYAV DATA SEQUENCE ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL PLLAGYDIHA DATA SEQUENCE SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK KLYSQVTDGD DATA SEQUENCE SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG AVDVPESRIA DATA SEQUENCE ELARAIIESR S 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 -38 V HA 0.000 nan 4.120 nan 0.000 0.244 -38 V C 0.000 176.120 176.094 0.044 0.000 1.182 -38 V CA 0.000 62.319 62.300 0.032 0.000 1.235 -38 V CB 0.000 31.841 31.823 0.031 0.000 1.184 -37 D N 5.837 126.266 120.400 0.048 0.000 2.233 -37 D HA 0.484 5.001 4.640 -0.206 0.000 0.240 -37 D C 0.366 176.712 176.300 0.075 0.000 1.074 -37 D CA -0.421 53.618 54.000 0.064 0.000 0.838 -37 D CB 2.016 42.849 40.800 0.054 0.000 1.124 -37 D HN 0.357 nan 8.370 nan 0.000 0.475 -36 L N 1.985 123.269 121.223 0.103 0.000 2.554 -36 L HA 0.198 4.415 4.340 -0.206 0.000 0.225 -36 L C 0.975 177.967 176.870 0.205 0.000 1.104 -36 L CA 0.272 55.195 54.840 0.140 0.000 0.866 -36 L CB -1.146 40.986 42.059 0.122 0.000 1.047 -36 L HN 0.601 nan 8.230 nan 0.000 0.468 -35 S N -0.733 115.064 115.700 0.161 0.000 3.748 -35 S HA -0.170 4.177 4.470 -0.206 0.000 0.329 -35 S C 0.568 175.378 174.600 0.350 0.000 1.104 -35 S CA 0.808 59.102 58.200 0.156 0.000 0.954 -35 S CB -1.860 61.327 63.200 -0.021 0.000 0.910 -35 S HN 0.485 nan 8.310 nan 0.000 0.494 -34 S N 0.145 116.020 115.700 0.293 0.000 2.422 -34 S HA 0.604 4.950 4.470 -0.206 0.000 0.308 -34 S C 0.677 175.405 174.600 0.213 0.000 1.097 -34 S CA -0.729 57.626 58.200 0.258 0.000 1.099 -34 S CB 0.394 63.683 63.200 0.148 0.000 0.976 -34 S HN 0.359 nan 8.310 nan 0.000 0.471 -33 F N 4.667 124.551 119.950 -0.110 0.000 2.161 -33 F HA -0.039 4.365 4.527 -0.206 0.000 0.300 -33 F C 2.393 178.132 175.800 -0.102 0.000 1.089 -33 F CA 2.298 60.025 58.000 -0.455 0.000 1.282 -33 F CB -0.743 37.895 39.000 -0.602 0.000 1.010 -33 F HN 0.661 nan 8.300 nan 0.000 0.485 -32 T N -0.818 113.649 114.554 -0.144 0.000 2.812 -32 T HA -0.173 4.054 4.350 -0.206 0.000 0.264 -32 T C 1.940 176.539 174.700 -0.167 0.000 1.042 -32 T CA 1.668 63.633 62.100 -0.225 0.000 1.140 -32 T CB -0.534 68.285 68.868 -0.082 0.000 0.870 -32 T HN 0.322 nan 8.240 nan 0.000 0.445 -31 D N -0.343 120.025 120.400 -0.053 0.000 2.144 -31 D HA -0.087 4.430 4.640 -0.206 0.000 0.199 -31 D C 1.790 178.081 176.300 -0.015 0.000 0.984 -31 D CA 0.875 54.863 54.000 -0.019 0.000 0.834 -31 D CB -0.162 40.661 40.800 0.039 0.000 0.955 -31 D HN 0.431 nan 8.370 nan 0.000 0.465 -30 F N 1.506 121.367 119.950 -0.149 0.000 2.171 -30 F HA -0.118 4.285 4.527 -0.206 0.000 0.300 -30 F C 2.183 177.853 175.800 -0.216 0.000 1.090 -30 F CA 0.921 58.835 58.000 -0.145 0.000 1.293 -30 F CB -0.376 38.550 39.000 -0.124 0.000 1.013 -30 F HN -0.108 nan 8.300 nan 0.000 0.486 -29 L N -0.093 120.896 121.223 -0.390 0.000 2.046 -29 L HA -0.209 4.008 4.340 -0.206 0.000 0.208 -29 L C 2.661 179.330 176.870 -0.334 0.000 1.077 -29 L CA 1.403 55.969 54.840 -0.456 0.000 0.747 -29 L CB -0.579 41.211 42.059 -0.449 0.000 0.896 -29 L HN 0.101 nan 8.230 nan 0.000 0.432 -28 R N -0.406 119.951 120.500 -0.239 0.000 2.081 -28 R HA -0.129 4.088 4.340 -0.206 0.000 0.235 -28 R C 2.398 178.591 176.300 -0.179 0.000 1.131 -28 R CA 1.051 57.050 56.100 -0.168 0.000 0.960 -28 R CB -0.268 29.965 30.300 -0.111 0.000 0.856 -28 R HN 0.355 nan 8.270 nan 0.000 0.436 -27 R N 0.651 121.026 120.500 -0.209 0.000 2.075 -27 R HA -0.079 4.137 4.340 -0.206 0.000 0.232 -27 R C 1.999 178.148 176.300 -0.252 0.000 1.126 -27 R CA 1.266 57.249 56.100 -0.195 0.000 0.963 -27 R CB -0.301 29.902 30.300 -0.162 0.000 0.858 -27 R HN 0.423 nan 8.270 nan 0.000 0.435 -26 Q N -0.403 119.147 119.800 -0.416 0.000 2.387 -26 Q HA 0.255 4.471 4.340 -0.206 0.000 0.208 -26 Q C 0.375 176.213 176.000 -0.270 0.000 0.935 -26 Q CA 0.865 56.440 55.803 -0.380 0.000 0.891 -26 Q CB 0.714 29.080 28.738 -0.619 0.000 1.007 -26 Q HN 0.224 nan 8.270 nan 0.000 0.548 -25 A N 1.766 124.410 122.820 -0.292 0.000 3.258 -25 A HA 0.433 4.630 4.320 -0.206 0.000 0.318 -25 A C -2.178 175.313 177.584 -0.155 0.000 0.990 -25 A CA -1.090 50.839 52.037 -0.181 0.000 0.885 -25 A CB 0.579 19.489 19.000 -0.149 0.000 1.090 -25 A HN -0.070 nan 8.150 nan 0.000 0.479 -24 P HA -0.187 nan 4.420 nan 0.000 0.220 -24 P C 1.570 178.828 177.300 -0.069 0.000 1.148 -24 P CA 1.331 64.370 63.100 -0.103 0.000 0.803 -24 P CB 0.288 31.937 31.700 -0.085 0.000 0.782 -23 E N -0.200 119.966 120.200 -0.057 0.000 2.209 -23 E HA -0.176 4.050 4.350 -0.206 0.000 0.196 -23 E C 1.593 178.177 176.600 -0.026 0.000 0.993 -23 E CA 1.127 57.507 56.400 -0.034 0.000 0.819 -23 E CB -1.191 28.492 29.700 -0.028 0.000 0.745 -23 E HN 0.204 nan 8.360 nan 0.000 0.477 -22 L N 0.843 122.043 121.223 -0.038 0.000 2.376 -22 L HA 0.139 4.356 4.340 -0.206 0.000 0.219 -22 L C 1.262 178.123 176.870 -0.015 0.000 1.133 -22 L CA 0.622 55.449 54.840 -0.021 0.000 0.816 -22 L CB -0.406 41.634 42.059 -0.032 0.000 0.933 -22 L HN 0.083 nan 8.230 nan 0.000 0.449 -21 L N 0.020 121.224 121.223 -0.032 0.000 2.472 -21 L HA 0.188 4.405 4.340 -0.206 0.000 0.260 -21 L C -1.577 175.308 176.870 0.026 0.000 1.209 -21 L CA -1.756 53.074 54.840 -0.016 0.000 0.817 -21 L CB -0.229 41.806 42.059 -0.040 0.000 1.106 -21 L HN -0.043 nan 8.230 nan 0.000 0.479 -20 P HA 0.085 nan 4.420 nan 0.000 0.269 -20 P C -0.830 176.511 177.300 0.069 0.000 1.215 -20 P CA -0.371 62.792 63.100 0.105 0.000 0.780 -20 P CB 0.512 32.349 31.700 0.228 0.000 0.898 -19 A N 2.056 124.908 122.820 0.053 0.000 2.483 -19 A HA 0.440 4.636 4.320 -0.206 0.000 0.238 -19 A C 0.591 178.192 177.584 0.027 0.000 1.070 -19 A CA 0.358 52.413 52.037 0.030 0.000 0.770 -19 A CB -0.419 18.594 19.000 0.021 0.000 1.008 -19 A HN 0.605 nan 8.150 nan 0.000 0.497 -18 S N 2.566 118.276 115.700 0.017 0.000 2.599 -18 S HA 0.638 4.985 4.470 -0.206 0.000 0.287 -18 S C 0.268 174.872 174.600 0.007 0.000 1.105 -18 S CA -0.147 58.060 58.200 0.013 0.000 0.899 -18 S CB 0.575 63.782 63.200 0.011 0.000 1.100 -18 S HN 2.239 nan 8.310 nan 0.000 0.482 -4 L N 4.987 126.248 121.223 0.064 0.000 2.357 -4 L HA 0.678 4.894 4.340 -0.206 0.000 0.273 -4 L C -2.017 174.891 176.870 0.063 0.000 1.080 -4 L CA -1.742 53.127 54.840 0.050 0.000 0.803 -4 L CB 0.687 42.771 42.059 0.042 0.000 1.174 -4 L HN 0.546 nan 8.230 nan 0.000 0.443 -3 P HA 0.128 nan 4.420 nan 0.000 0.262 -3 P C -1.350 175.966 177.300 0.027 0.000 1.182 -3 P CA 0.459 63.537 63.100 -0.037 0.000 0.761 -3 P CB 0.278 31.962 31.700 -0.027 0.000 0.795 -2 H N 0.783 119.848 119.070 -0.007 0.000 2.902 -2 H HA 0.748 5.180 4.556 -0.206 0.000 0.297 -2 H C -0.139 175.187 175.328 -0.003 0.000 1.406 -2 H CA -0.528 55.515 56.048 -0.008 0.000 1.134 -2 H CB 0.499 30.253 29.762 -0.012 0.000 1.833 -2 H HN 0.775 nan 8.280 nan 0.000 0.527 302 T N 1.238 115.828 114.554 0.061 0.000 2.841 302 T HA 0.672 4.899 4.350 -0.206 0.000 0.285 302 T C -0.684 174.056 174.700 0.067 0.000 0.991 302 T CA -0.042 62.100 62.100 0.071 0.000 0.966 302 T CB 0.623 69.542 68.868 0.085 0.000 0.962 302 T HN 0.512 nan 8.240 nan 0.000 0.438 303 I N 3.239 123.851 120.570 0.070 0.000 2.545 303 I HA 0.665 4.712 4.170 -0.206 0.000 0.292 303 I C -0.295 175.873 176.117 0.085 0.000 1.040 303 I CA -1.251 60.092 61.300 0.073 0.000 1.068 303 I CB 2.086 40.128 38.000 0.070 0.000 1.251 303 I HN 0.405 nan 8.210 nan 0.000 0.424 304 V N 2.253 122.222 119.914 0.092 0.000 3.001 304 V HA 1.039 5.036 4.120 -0.206 0.000 0.314 304 V C -0.576 175.587 176.094 0.116 0.000 1.099 304 V CA -0.657 61.707 62.300 0.107 0.000 0.989 304 V CB 1.780 33.668 31.823 0.108 0.000 1.040 304 V HN 0.877 nan 8.190 nan 0.000 0.434 305 A N 3.634 126.533 122.820 0.131 0.000 2.488 305 A HA 0.927 5.124 4.320 -0.206 0.000 0.295 305 A C -1.223 176.457 177.584 0.161 0.000 1.045 305 A CA -0.529 51.591 52.037 0.138 0.000 0.703 305 A CB 1.569 20.644 19.000 0.125 0.000 1.271 305 A HN 2.140 nan 8.150 nan 0.000 0.400 306 L N -1.008 120.328 121.223 0.188 0.000 2.415 306 L HA 0.802 5.018 4.340 -0.206 0.000 0.256 306 L C -0.686 176.331 176.870 0.246 0.000 1.010 306 L CA -0.924 54.056 54.840 0.234 0.000 0.826 306 L CB 1.467 43.718 42.059 0.320 0.000 1.405 306 L HN 0.497 nan 8.230 nan 0.000 0.410 307 K N 1.210 121.765 120.400 0.259 0.000 2.159 307 K HA 0.639 4.836 4.320 -0.206 0.000 0.266 307 K C -1.493 175.279 176.600 0.287 0.000 0.975 307 K CA -0.556 55.835 56.287 0.174 0.000 0.865 307 K CB 1.480 34.039 32.500 0.100 0.000 1.087 307 K HN 0.721 nan 8.250 nan 0.000 0.446 308 Y N -0.379 120.014 120.300 0.155 0.000 2.570 308 Y HA 0.557 5.121 4.550 0.024 0.000 0.345 308 Y C -2.968 172.981 175.900 0.082 0.000 1.014 308 Y CA -3.852 54.305 58.100 0.096 0.000 1.063 308 Y CB 0.439 38.939 38.460 0.067 0.000 1.272 308 Y HN 0.392 nan 8.280 nan 0.000 0.477 309 P HA 0.174 nan 4.420 nan 0.000 0.263 309 P C 0.689 178.044 177.300 0.091 0.000 1.195 309 P CA 1.854 65.020 63.100 0.110 0.000 0.762 309 P CB 0.654 32.435 31.700 0.135 0.000 0.799 310 G N 1.925 110.725 108.800 0.000 0.000 2.155 310 G HA2 -0.049 3.787 3.960 -0.206 0.000 0.257 310 G HA3 -0.049 3.787 3.960 -0.206 0.000 0.257 310 G C 0.389 175.261 174.900 -0.048 0.000 0.983 310 G CA -0.093 45.059 45.100 0.087 0.000 0.676 310 G HN 0.962 nan 8.290 nan 0.000 0.528 311 G N -2.517 105.896 108.800 -0.645 0.000 2.660 311 G HA2 0.741 4.578 3.960 -0.206 0.000 0.290 311 G HA3 0.741 4.578 3.960 -0.206 0.000 0.290 311 G C -1.585 172.736 174.900 -0.966 0.000 1.432 311 G CA 0.153 44.553 45.100 -1.167 0.000 0.807 311 G HN 1.339 nan 8.290 nan 0.000 0.485 312 V N -0.678 119.029 119.914 -0.346 0.000 3.012 312 V HA 0.809 4.805 4.120 -0.206 0.000 0.307 312 V C -1.161 175.055 176.094 0.204 0.000 1.166 312 V CA -0.644 61.644 62.300 -0.020 0.000 0.974 312 V CB 2.002 33.840 31.823 0.024 0.000 1.040 312 V HN 1.286 nan 8.190 nan 0.000 0.428 313 V N 7.049 127.109 119.914 0.243 0.000 2.876 313 V HA 0.833 4.830 4.120 -0.206 0.000 0.312 313 V C -0.874 175.321 176.094 0.167 0.000 1.085 313 V CA -0.511 61.923 62.300 0.223 0.000 0.945 313 V CB 2.021 33.988 31.823 0.240 0.000 1.017 313 V HN 1.040 nan 8.190 nan 0.000 0.428 314 M N 5.692 125.374 119.600 0.137 0.000 2.378 314 M HA 0.881 5.237 4.480 -0.206 0.000 0.289 314 M C -1.369 174.986 176.300 0.092 0.000 1.136 314 M CA -0.271 55.100 55.300 0.118 0.000 0.917 314 M CB 1.959 34.630 32.600 0.119 0.000 1.669 314 M HN 1.062 nan 8.290 nan 0.000 0.461 315 A N 2.680 125.551 122.820 0.086 0.000 2.572 315 A HA 0.983 5.180 4.320 -0.206 0.000 0.295 315 A C -0.991 176.630 177.584 0.062 0.000 1.072 315 A CA -0.339 51.739 52.037 0.069 0.000 0.691 315 A CB 1.948 20.994 19.000 0.076 0.000 1.291 315 A HN 1.036 nan 8.150 nan 0.000 0.404 316 G N 0.580 109.407 108.800 0.045 0.000 2.659 316 G HA2 0.584 4.420 3.960 -0.206 0.000 0.296 316 G HA3 0.584 4.420 3.960 -0.206 0.000 0.296 316 G C -1.047 173.875 174.900 0.037 0.000 1.369 316 G CA -0.205 44.918 45.100 0.038 0.000 0.937 316 G HN 0.917 nan 8.290 nan 0.000 0.485 317 D N -0.339 120.084 120.400 0.037 0.000 2.414 317 D HA 0.222 4.739 4.640 -0.206 0.000 0.251 317 D C 0.097 176.405 176.300 0.013 0.000 1.252 317 D CA -0.565 53.454 54.000 0.031 0.000 0.999 317 D CB 1.447 42.264 40.800 0.028 0.000 1.093 317 D HN 0.224 nan 8.370 nan 0.000 0.515 318 R N -0.676 119.826 120.500 0.003 0.000 2.437 318 R HA 0.137 4.353 4.340 -0.206 0.000 0.257 318 R C 0.769 177.062 176.300 -0.013 0.000 0.927 318 R CA -0.362 55.733 56.100 -0.007 0.000 1.078 318 R CB -0.170 30.122 30.300 -0.015 0.000 1.161 318 R HN 0.494 nan 8.270 nan 0.000 0.529 319 R N 0.639 121.131 120.500 -0.014 0.000 2.500 319 R HA 0.308 4.525 4.340 -0.206 0.000 0.275 319 R C -0.729 175.558 176.300 -0.020 0.000 1.051 319 R CA 0.073 56.160 56.100 -0.022 0.000 1.088 319 R CB 1.015 31.298 30.300 -0.028 0.000 1.063 319 R HN -0.121 nan 8.270 nan 0.000 0.511 320 S N 1.303 116.982 115.700 -0.035 0.000 2.571 320 S HA 0.441 4.787 4.470 -0.206 0.000 0.284 320 S C -1.310 173.236 174.600 -0.090 0.000 1.128 320 S CA -0.602 57.568 58.200 -0.050 0.000 0.970 320 S CB 1.449 64.631 63.200 -0.031 0.000 1.039 320 S HN 0.738 nan 8.310 nan 0.000 0.485 321 T N 1.836 116.292 114.554 -0.164 0.000 2.916 321 T HA 0.642 4.869 4.350 -0.206 0.000 0.292 321 T C -1.054 173.475 174.700 -0.286 0.000 1.055 321 T CA -0.819 61.161 62.100 -0.200 0.000 1.009 321 T CB 1.706 70.457 68.868 -0.195 0.000 1.118 321 T HN 0.525 nan 8.240 nan 0.000 0.497 322 Q N 1.050 120.741 119.800 -0.183 0.000 2.490 322 Q HA 0.501 4.718 4.340 -0.206 0.000 0.255 322 Q C 0.725 176.668 176.000 -0.095 0.000 0.997 322 Q CA -0.223 55.497 55.803 -0.138 0.000 0.709 322 Q CB 1.179 29.876 28.738 -0.070 0.000 1.255 322 Q HN 1.312 nan 8.270 nan 0.000 0.486 323 G N 2.984 111.730 108.800 -0.089 0.000 2.543 323 G HA2 -0.358 3.479 3.960 -0.206 0.000 0.286 323 G HA3 -0.358 3.479 3.960 -0.206 0.000 0.286 323 G C 0.533 175.407 174.900 -0.043 0.000 1.153 323 G CA 0.298 45.382 45.100 -0.027 0.000 0.968 323 G HN 0.576 nan 8.290 nan 0.000 0.544 324 N N 0.754 119.436 118.700 -0.029 0.000 2.325 324 N HA 0.196 4.812 4.740 -0.206 0.000 0.182 324 N C 1.117 176.603 175.510 -0.039 0.000 1.088 324 N CA 0.359 53.392 53.050 -0.030 0.000 0.879 324 N CB 0.004 38.481 38.487 -0.017 0.000 0.983 324 N HN 0.538 nan 8.380 nan 0.000 0.471 325 M N 0.810 120.384 119.600 -0.043 0.000 2.233 325 M HA 0.239 4.595 4.480 -0.206 0.000 0.350 325 M C 0.168 176.434 176.300 -0.056 0.000 1.176 325 M CA -0.044 55.230 55.300 -0.043 0.000 1.150 325 M CB 1.490 34.069 32.600 -0.035 0.000 1.530 325 M HN -0.188 nan 8.290 nan 0.000 0.459 326 I N 2.091 122.633 120.570 -0.048 0.000 2.379 326 I HA 0.007 4.054 4.170 -0.206 0.000 0.290 326 I C 1.042 177.132 176.117 -0.046 0.000 1.063 326 I CA 0.031 61.300 61.300 -0.051 0.000 1.351 326 I CB 1.003 38.977 38.000 -0.044 0.000 1.410 326 I HN 0.866 nan 8.210 nan 0.000 0.505 327 S N 3.761 119.430 115.700 -0.052 0.000 2.470 327 S HA 0.231 4.577 4.470 -0.206 0.000 0.222 327 S C 0.773 175.356 174.600 -0.029 0.000 1.024 327 S CA 0.010 58.187 58.200 -0.039 0.000 0.931 327 S CB 0.449 63.622 63.200 -0.044 0.000 0.791 327 S HN 0.664 nan 8.310 nan 0.000 0.513 328 G N 0.842 109.623 108.800 -0.031 0.000 2.667 328 G HA2 0.602 4.438 3.960 -0.206 0.000 0.298 328 G HA3 0.602 4.438 3.960 -0.206 0.000 0.298 328 G C -0.267 174.618 174.900 -0.025 0.000 1.377 328 G CA -1.138 43.950 45.100 -0.021 0.000 0.964 328 G HN 0.267 nan 8.290 nan 0.000 0.493 329 R N -0.193 120.294 120.500 -0.022 0.000 2.549 329 R HA 0.259 4.476 4.340 -0.206 0.000 0.361 329 R C -0.073 176.211 176.300 -0.027 0.000 0.969 329 R CA 0.043 56.125 56.100 -0.031 0.000 1.158 329 R CB 0.715 30.991 30.300 -0.040 0.000 1.456 329 R HN 0.472 nan 8.270 nan 0.000 0.540 330 D N 0.229 120.622 120.400 -0.011 0.000 2.520 330 D HA 0.034 4.550 4.640 -0.206 0.000 0.223 330 D C 0.234 176.540 176.300 0.010 0.000 1.186 330 D CA -0.250 53.749 54.000 -0.001 0.000 0.821 330 D CB 0.223 41.028 40.800 0.008 0.000 1.072 330 D HN -0.096 nan 8.370 nan 0.000 0.518 331 V N 1.734 121.653 119.914 0.009 0.000 2.625 331 V HA -0.097 3.899 4.120 -0.206 0.000 0.305 331 V C 0.843 176.938 176.094 0.002 0.000 1.055 331 V CA 0.403 62.714 62.300 0.018 0.000 1.209 331 V CB -0.252 31.580 31.823 0.015 0.000 0.877 331 V HN 0.189 nan 8.190 nan 0.000 0.489 332 R N 4.521 125.021 120.500 0.000 0.000 2.312 332 R HA 0.405 4.621 4.340 -0.206 0.000 0.311 332 R C 0.447 176.635 176.300 -0.187 0.000 1.004 332 R CA -0.537 55.493 56.100 -0.116 0.000 0.902 332 R CB 0.707 30.913 30.300 -0.158 0.000 1.073 332 R HN 0.719 nan 8.270 nan 0.000 0.457 333 K N 2.346 122.615 120.400 -0.217 0.000 2.438 333 K HA 0.201 4.398 4.320 -0.206 0.000 0.206 333 K C -0.729 175.765 176.600 -0.177 0.000 1.081 333 K CA -0.114 56.094 56.287 -0.132 0.000 1.053 333 K CB 1.621 34.106 32.500 -0.026 0.000 0.908 333 K HN 0.227 nan 8.250 nan 0.000 0.556 334 V N 1.840 121.550 119.914 -0.340 0.000 2.448 334 V HA 0.406 4.402 4.120 -0.206 0.000 0.295 334 V C -1.274 174.593 176.094 -0.377 0.000 1.025 334 V CA -0.777 61.405 62.300 -0.197 0.000 0.859 334 V CB 0.893 32.668 31.823 -0.080 0.000 0.988 334 V HN 0.043 nan 8.190 nan 0.000 0.431 335 Y N 3.268 123.623 120.300 0.091 0.000 2.524 335 Y HA 0.572 5.001 4.550 -0.202 0.000 0.347 335 Y C 0.068 176.026 175.900 0.096 0.000 1.005 335 Y CA -1.026 57.127 58.100 0.087 0.000 1.025 335 Y CB 1.923 40.437 38.460 0.090 0.000 1.275 335 Y HN 0.456 nan 8.280 nan 0.000 0.460 336 I N 2.546 123.274 120.570 0.264 0.000 2.396 336 I HA 0.070 4.117 4.170 -0.206 0.000 0.289 336 I C 0.914 177.129 176.117 0.163 0.000 1.056 336 I CA 0.222 61.625 61.300 0.172 0.000 1.365 336 I CB 1.064 39.130 38.000 0.110 0.000 1.407 336 I HN 0.850 nan 8.210 nan 0.000 0.509 337 T N 0.538 115.195 114.554 0.172 0.000 3.057 337 T HA 0.086 4.312 4.350 -0.206 0.000 0.254 337 T C 0.248 174.975 174.700 0.045 0.000 1.094 337 T CA 0.002 62.187 62.100 0.141 0.000 1.088 337 T CB 0.005 69.042 68.868 0.282 0.000 0.934 337 T HN 0.752 nan 8.240 nan 0.000 0.497 338 D N -0.546 119.887 120.400 0.055 0.000 2.779 338 D HA 0.113 4.629 4.640 -0.206 0.000 0.331 338 D C -0.593 175.704 176.300 -0.004 0.000 1.331 338 D CA -0.454 53.556 54.000 0.017 0.000 0.866 338 D CB 0.527 41.337 40.800 0.016 0.000 1.409 338 D HN -0.231 nan 8.370 nan 0.000 0.486 339 D N -0.853 119.512 120.400 -0.058 0.000 2.149 339 D HA -0.111 4.406 4.640 -0.206 0.000 0.198 339 D C 0.660 176.703 176.300 -0.428 0.000 0.990 339 D CA 1.541 55.387 54.000 -0.256 0.000 0.839 339 D CB -0.077 40.529 40.800 -0.324 0.000 0.948 339 D HN 0.364 nan 8.370 nan 0.000 0.460 340 Y N -0.575 119.775 120.300 0.084 0.000 2.555 340 Y HA 0.202 4.626 4.550 -0.211 0.000 0.259 340 Y C 0.581 176.588 175.900 0.178 0.000 1.179 340 Y CA -0.281 57.892 58.100 0.121 0.000 1.230 340 Y CB 0.507 39.048 38.460 0.134 0.000 1.146 340 Y HN -0.175 nan 8.280 nan 0.000 0.526 341 T N -1.896 112.810 114.554 0.253 0.000 2.883 341 T HA 0.910 5.137 4.350 -0.206 0.000 0.301 341 T C -0.899 173.939 174.700 0.229 0.000 1.158 341 T CA -0.736 61.535 62.100 0.286 0.000 1.007 341 T CB 2.180 71.256 68.868 0.347 0.000 1.186 341 T HN 0.054 nan 8.240 nan 0.000 0.499 342 A N 1.479 124.444 122.820 0.242 0.000 2.549 342 A HA 0.913 5.110 4.320 -0.206 0.000 0.297 342 A C -0.179 177.535 177.584 0.217 0.000 1.061 342 A CA -0.777 51.389 52.037 0.214 0.000 0.690 342 A CB 1.619 20.721 19.000 0.170 0.000 1.287 342 A HN 1.583 nan 8.150 nan 0.000 0.402 343 T N -0.854 113.827 114.554 0.211 0.000 2.861 343 T HA 0.766 4.993 4.350 -0.206 0.000 0.287 343 T C -0.063 174.731 174.700 0.157 0.000 1.003 343 T CA -0.129 62.073 62.100 0.170 0.000 0.977 343 T CB 1.774 70.716 68.868 0.123 0.000 0.996 343 T HN 1.623 nan 8.240 nan 0.000 0.448 344 G N 2.136 111.013 108.800 0.128 0.000 2.544 344 G HA2 0.677 4.514 3.960 -0.206 0.000 0.313 344 G HA3 0.677 4.514 3.960 -0.206 0.000 0.313 344 G C -0.930 174.028 174.900 0.097 0.000 1.316 344 G CA -0.931 44.229 45.100 0.100 0.000 0.944 344 G HN 0.896 nan 8.290 nan 0.000 0.489 345 I N 1.658 122.279 120.570 0.085 0.000 2.498 345 I HA 0.480 4.527 4.170 -0.206 0.000 0.290 345 I C 0.391 176.531 176.117 0.038 0.000 1.032 345 I CA -1.050 60.285 61.300 0.059 0.000 1.073 345 I CB 2.330 40.358 38.000 0.047 0.000 1.251 345 I HN 0.546 nan 8.210 nan 0.000 0.426 346 A N 4.838 127.675 122.820 0.029 0.000 2.302 346 A HA 0.834 5.031 4.320 -0.206 0.000 0.295 346 A C 0.398 177.993 177.584 0.018 0.000 1.235 346 A CA 0.353 52.409 52.037 0.032 0.000 0.876 346 A CB 0.106 19.129 19.000 0.038 0.000 1.133 346 A HN 1.054 nan 8.150 nan 0.000 0.533 347 G N 0.928 109.748 108.800 0.034 0.000 2.368 347 G HA2 0.417 4.254 3.960 -0.206 0.000 0.269 347 G HA3 0.417 4.254 3.960 -0.206 0.000 0.269 347 G C -0.338 174.586 174.900 0.039 0.000 1.291 347 G CA -0.043 45.080 45.100 0.038 0.000 0.903 347 G HN 0.994 nan 8.290 nan 0.000 0.483 348 T N 0.968 115.540 114.554 0.030 0.000 2.932 348 T HA 0.447 4.674 4.350 -0.206 0.000 0.312 348 T C 1.822 176.545 174.700 0.039 0.000 1.071 348 T CA 0.767 62.884 62.100 0.028 0.000 1.128 348 T CB 1.427 70.307 68.868 0.020 0.000 0.984 348 T HN 1.595 nan 8.240 nan 0.000 0.549 349 A N 2.130 124.977 122.820 0.046 0.000 1.902 349 A HA 0.081 4.278 4.320 -0.206 0.000 0.217 349 A C 2.563 180.204 177.584 0.095 0.000 1.181 349 A CA 1.624 53.706 52.037 0.075 0.000 0.623 349 A CB -1.270 17.769 19.000 0.065 0.000 0.818 349 A HN 1.019 nan 8.150 nan 0.000 0.443 350 A N -0.682 122.176 122.820 0.064 0.000 1.902 350 A HA 0.002 4.199 4.320 -0.206 0.000 0.217 350 A C 2.236 179.857 177.584 0.062 0.000 1.181 350 A CA 1.767 53.841 52.037 0.061 0.000 0.623 350 A CB -0.920 18.105 19.000 0.041 0.000 0.818 350 A HN 0.382 nan 8.150 nan 0.000 0.443 351 V N -0.195 119.740 119.914 0.034 0.000 2.343 351 V HA -0.230 3.767 4.120 -0.206 0.000 0.247 351 V C 3.045 179.154 176.094 0.025 0.000 1.051 351 V CA 1.880 64.174 62.300 -0.010 0.000 1.036 351 V CB -1.085 30.684 31.823 -0.091 0.000 0.654 351 V HN 0.617 nan 8.190 nan 0.000 0.451 352 A N -0.639 122.226 122.820 0.075 0.000 1.933 352 A HA -0.173 4.024 4.320 -0.206 0.000 0.218 352 A C 2.450 180.201 177.584 0.278 0.000 1.175 352 A CA 2.077 54.212 52.037 0.163 0.000 0.628 352 A CB -0.642 18.458 19.000 0.167 0.000 0.814 352 A HN 0.364 nan 8.150 nan 0.000 0.444 353 V N 0.136 120.190 119.914 0.234 0.000 2.407 353 V HA -0.195 3.801 4.120 -0.206 0.000 0.245 353 V C 2.384 178.504 176.094 0.044 0.000 1.041 353 V CA 2.622 64.971 62.300 0.083 0.000 1.040 353 V CB -0.316 31.533 31.823 0.044 0.000 0.671 353 V HN 0.822 nan 8.190 nan 0.000 0.455 354 E N -0.761 119.505 120.200 0.111 0.000 2.051 354 E HA -0.259 3.968 4.350 -0.206 0.000 0.192 354 E C 2.061 178.812 176.600 0.252 0.000 0.991 354 E CA 1.922 58.410 56.400 0.147 0.000 0.799 354 E CB -0.441 29.355 29.700 0.160 0.000 0.748 354 E HN 0.544 nan 8.360 nan 0.000 0.449 355 F N 1.040 121.011 119.950 0.036 0.000 2.134 355 F HA -0.012 4.391 4.527 -0.207 0.000 0.299 355 F C 2.434 178.276 175.800 0.069 0.000 1.097 355 F CA 1.084 59.107 58.000 0.038 0.000 1.264 355 F CB -0.972 38.035 39.000 0.010 0.000 1.001 355 F HN 0.187 nan 8.300 nan 0.000 0.479 356 A N -0.386 122.581 122.820 0.245 0.000 1.902 356 A HA -0.221 3.976 4.320 -0.206 0.000 0.217 356 A C 2.383 180.022 177.584 0.092 0.000 1.181 356 A CA 1.770 53.915 52.037 0.180 0.000 0.623 356 A CB -0.761 18.335 19.000 0.161 0.000 0.818 356 A HN 0.317 nan 8.150 nan 0.000 0.443 357 R N -1.047 119.464 120.500 0.017 0.000 2.081 357 R HA -0.124 4.093 4.340 -0.206 0.000 0.235 357 R C 2.062 178.376 176.300 0.024 0.000 1.131 357 R CA 1.622 57.713 56.100 -0.015 0.000 0.960 357 R CB -0.380 29.902 30.300 -0.029 0.000 0.856 357 R HN 0.457 nan 8.270 nan 0.000 0.436 358 L N -0.216 121.042 121.223 0.059 0.000 2.056 358 L HA -0.172 4.044 4.340 -0.206 0.000 0.207 358 L C 1.941 178.856 176.870 0.074 0.000 1.078 358 L CA 1.726 56.610 54.840 0.072 0.000 0.749 358 L CB -0.757 41.309 42.059 0.011 0.000 0.901 358 L HN 0.202 nan 8.230 nan 0.000 0.433 359 Y N 0.140 120.387 120.300 -0.087 0.000 2.200 359 Y HA -0.135 4.291 4.550 -0.207 0.000 0.290 359 Y C 2.382 178.255 175.900 -0.045 0.000 1.137 359 Y CA 1.407 59.455 58.100 -0.088 0.000 1.163 359 Y CB -0.633 37.767 38.460 -0.099 0.000 0.988 359 Y HN 0.256 nan 8.280 nan 0.000 0.518 360 A N -0.856 121.939 122.820 -0.042 0.000 1.902 360 A HA -0.137 4.060 4.320 -0.206 0.000 0.217 360 A C 2.371 179.859 177.584 -0.160 0.000 1.181 360 A CA 1.975 53.938 52.037 -0.122 0.000 0.623 360 A CB -1.273 17.698 19.000 -0.048 0.000 0.818 360 A HN 0.297 nan 8.150 nan 0.000 0.443 361 V N 0.046 119.874 119.914 -0.144 0.000 2.358 361 V HA -0.256 3.741 4.120 -0.206 0.000 0.246 361 V C 2.567 178.514 176.094 -0.244 0.000 1.047 361 V CA 2.410 64.557 62.300 -0.255 0.000 1.035 361 V CB -0.713 30.875 31.823 -0.392 0.000 0.658 361 V HN 0.806 nan 8.190 nan 0.000 0.452 362 E N 0.022 120.159 120.200 -0.104 0.000 2.118 362 E HA -0.244 3.983 4.350 -0.206 0.000 0.195 362 E C 1.958 178.525 176.600 -0.055 0.000 0.992 362 E CA 1.461 57.859 56.400 -0.003 0.000 0.804 362 E CB -0.194 29.524 29.700 0.030 0.000 0.741 362 E HN 0.367 nan 8.360 nan 0.000 0.458 363 L N 0.965 122.057 121.223 -0.218 0.000 2.072 363 L HA -0.033 4.184 4.340 -0.206 0.000 0.205 363 L C 2.346 179.188 176.870 -0.047 0.000 1.079 363 L CA 1.988 56.707 54.840 -0.200 0.000 0.752 363 L CB -0.767 41.073 42.059 -0.365 0.000 0.906 363 L HN 0.269 nan 8.230 nan 0.000 0.436 364 E N -1.799 118.362 120.200 -0.065 0.000 2.208 364 E HA -0.261 3.966 4.350 -0.206 0.000 0.193 364 E C 2.104 178.709 176.600 0.010 0.000 0.988 364 E CA 0.729 57.110 56.400 -0.032 0.000 0.828 364 E CB 0.071 29.730 29.700 -0.069 0.000 0.763 364 E HN 0.594 nan 8.360 nan 0.000 0.478 365 H N -1.020 117.985 119.070 -0.108 0.000 2.357 365 H HA -0.174 4.258 4.556 -0.206 0.000 0.301 365 H C 1.800 177.126 175.328 -0.003 0.000 1.082 365 H CA 2.047 58.036 56.048 -0.099 0.000 1.342 365 H CB -0.244 29.444 29.762 -0.124 0.000 1.389 365 H HN 0.258 nan 8.280 nan 0.000 0.511 366 Y N 1.045 121.379 120.300 0.057 0.000 2.224 366 Y HA -0.169 4.258 4.550 -0.205 0.000 0.289 366 Y C 2.582 178.448 175.900 -0.057 0.000 1.146 366 Y CA 1.896 59.994 58.100 -0.004 0.000 1.182 366 Y CB -0.067 38.402 38.460 0.015 0.000 0.983 366 Y HN 0.411 nan 8.280 nan 0.000 0.524 367 E N 0.167 120.450 120.200 0.139 0.000 2.072 367 E HA -0.213 4.014 4.350 -0.206 0.000 0.191 367 E C 1.954 178.507 176.600 -0.078 0.000 0.985 367 E CA 1.294 57.727 56.400 0.055 0.000 0.801 367 E CB -0.018 29.723 29.700 0.068 0.000 0.750 367 E HN 0.482 nan 8.360 nan 0.000 0.452 368 K N 0.095 120.425 120.400 -0.117 0.000 2.103 368 K HA -0.053 4.144 4.320 -0.206 0.000 0.204 368 K C 2.237 178.706 176.600 -0.219 0.000 1.052 368 K CA 0.794 56.989 56.287 -0.153 0.000 0.945 368 K CB 0.023 32.428 32.500 -0.159 0.000 0.722 368 K HN 0.199 nan 8.250 nan 0.000 0.443 369 L N 0.856 121.890 121.223 -0.316 0.000 2.109 369 L HA -0.124 4.093 4.340 -0.206 0.000 0.207 369 L C 1.686 178.368 176.870 -0.314 0.000 1.086 369 L CA 1.001 55.638 54.840 -0.339 0.000 0.760 369 L CB -0.053 41.757 42.059 -0.414 0.000 0.910 369 L HN 0.129 nan 8.230 nan 0.000 0.437 370 E N -0.444 119.519 120.200 -0.395 0.000 2.498 370 E HA 0.125 4.352 4.350 -0.206 0.000 0.203 370 E C 1.452 177.936 176.600 -0.193 0.000 1.013 370 E CA 0.687 56.873 56.400 -0.358 0.000 0.927 370 E CB 0.780 30.096 29.700 -0.640 0.000 1.012 370 E HN 0.399 nan 8.360 nan 0.000 0.482 371 G N 1.434 110.145 108.800 -0.147 0.000 2.175 371 G HA2 -0.285 3.552 3.960 -0.206 0.000 0.265 371 G HA3 -0.285 3.552 3.960 -0.206 0.000 0.265 371 G C 0.214 175.102 174.900 -0.020 0.000 0.979 371 G CA 0.829 45.885 45.100 -0.072 0.000 0.663 371 G HN 0.304 nan 8.290 nan 0.000 0.533 372 V N 1.071 120.988 119.914 0.005 0.000 2.851 372 V HA 0.725 4.722 4.120 -0.206 0.000 0.307 372 V C -2.260 173.943 176.094 0.183 0.000 1.129 372 V CA -1.491 60.860 62.300 0.084 0.000 0.932 372 V CB 2.701 34.573 31.823 0.082 0.000 1.024 372 V HN 0.095 nan 8.190 nan 0.000 0.426 373 P HA 0.175 nan 4.420 nan 0.000 0.272 373 P C -0.558 176.852 177.300 0.183 0.000 1.223 373 P CA -0.319 62.894 63.100 0.188 0.000 0.784 373 P CB 0.767 32.556 31.700 0.149 0.000 0.923 374 L N 2.307 123.561 121.223 0.052 0.000 2.483 374 L HA 0.113 4.329 4.340 -0.206 0.000 0.275 374 L C 1.432 178.303 176.870 0.002 0.000 1.220 374 L CA 0.632 55.394 54.840 -0.131 0.000 0.833 374 L CB -0.463 41.399 42.059 -0.328 0.000 1.102 374 L HN 0.564 nan 8.230 nan 0.000 0.490 375 T N -0.515 114.040 114.554 0.002 0.000 2.813 375 T HA 0.065 4.291 4.350 -0.206 0.000 0.297 375 T C 1.227 175.946 174.700 0.032 0.000 1.036 375 T CA -0.217 61.945 62.100 0.102 0.000 1.044 375 T CB 0.182 69.100 68.868 0.084 0.000 0.993 375 T HN 0.387 nan 8.240 nan 0.000 0.535 376 F N 1.813 121.765 119.950 0.004 0.000 2.065 376 F HA -0.065 4.342 4.527 -0.201 0.000 0.298 376 F C 2.660 178.422 175.800 -0.063 0.000 1.112 376 F CA 2.018 60.002 58.000 -0.026 0.000 1.212 376 F CB -1.118 37.858 39.000 -0.041 0.000 0.975 376 F HN 0.768 nan 8.300 nan 0.000 0.476 377 A N -0.048 122.693 122.820 -0.133 0.000 1.940 377 A HA -0.114 4.083 4.320 -0.206 0.000 0.219 377 A C 2.480 179.874 177.584 -0.317 0.000 1.176 377 A CA 1.809 53.696 52.037 -0.249 0.000 0.631 377 A CB -1.779 17.154 19.000 -0.112 0.000 0.814 377 A HN 0.528 nan 8.150 nan 0.000 0.446 378 G N -0.531 108.128 108.800 -0.236 0.000 2.403 378 G HA2 -0.153 3.684 3.960 -0.206 0.000 0.216 378 G HA3 -0.153 3.684 3.960 -0.206 0.000 0.216 378 G C 1.637 176.375 174.900 -0.270 0.000 1.154 378 G CA 0.884 45.840 45.100 -0.241 0.000 0.784 378 G HN 0.583 nan 8.290 nan 0.000 0.538 379 K N 0.010 120.233 120.400 -0.296 0.000 2.057 379 K HA 0.033 4.229 4.320 -0.206 0.000 0.207 379 K C 2.370 178.853 176.600 -0.195 0.000 1.049 379 K CA 0.851 57.005 56.287 -0.222 0.000 0.931 379 K CB -0.237 32.119 32.500 -0.240 0.000 0.714 379 K HN 0.306 nan 8.250 nan 0.000 0.440 380 I N 1.700 122.020 120.570 -0.418 0.000 2.127 380 I HA -0.317 3.730 4.170 -0.206 0.000 0.241 380 I C 2.385 178.328 176.117 -0.290 0.000 1.075 380 I CA 1.063 62.153 61.300 -0.350 0.000 1.334 380 I CB -0.372 37.249 38.000 -0.632 0.000 1.040 380 I HN 0.264 nan 8.210 nan 0.000 0.405 381 N N 0.712 119.184 118.700 -0.380 0.000 2.205 381 N HA -0.232 4.385 4.740 -0.206 0.000 0.186 381 N C 1.992 177.425 175.510 -0.129 0.000 1.015 381 N CA 1.380 54.270 53.050 -0.268 0.000 0.862 381 N CB -0.053 38.297 38.487 -0.228 0.000 0.986 381 N HN 0.215 nan 8.380 nan 0.000 0.429 382 R N 0.499 120.932 120.500 -0.112 0.000 2.073 382 R HA 0.012 4.229 4.340 -0.206 0.000 0.229 382 R C 2.122 178.391 176.300 -0.053 0.000 1.120 382 R CA 0.547 56.617 56.100 -0.050 0.000 0.967 382 R CB -0.634 29.651 30.300 -0.026 0.000 0.862 382 R HN 0.114 nan 8.270 nan 0.000 0.436 383 L N 0.324 121.488 121.223 -0.099 0.000 2.083 383 L HA 0.016 4.233 4.340 -0.206 0.000 0.209 383 L C 2.014 178.641 176.870 -0.406 0.000 1.083 383 L CA 2.163 56.768 54.840 -0.392 0.000 0.752 383 L CB -0.986 40.667 42.059 -0.677 0.000 0.899 383 L HN 0.271 nan 8.230 nan 0.000 0.433 384 A N -0.349 122.376 122.820 -0.158 0.000 1.902 384 A HA -0.180 4.017 4.320 -0.206 0.000 0.217 384 A C 2.250 179.851 177.584 0.028 0.000 1.181 384 A CA 2.025 54.109 52.037 0.080 0.000 0.623 384 A CB -0.798 18.400 19.000 0.331 0.000 0.818 384 A HN 0.512 nan 8.150 nan 0.000 0.443 385 I N -0.871 119.693 120.570 -0.009 0.000 2.226 385 I HA -0.298 3.749 4.170 -0.206 0.000 0.245 385 I C 2.705 178.800 176.117 -0.036 0.000 1.100 385 I CA 1.513 62.810 61.300 -0.004 0.000 1.374 385 I CB -0.388 37.606 38.000 -0.010 0.000 1.057 385 I HN 0.323 nan 8.210 nan 0.000 0.413 386 M N 0.060 119.602 119.600 -0.097 0.000 2.117 386 M HA -0.159 4.197 4.480 -0.206 0.000 0.262 386 M C 2.404 178.652 176.300 -0.087 0.000 1.065 386 M CA 1.518 56.734 55.300 -0.140 0.000 1.114 386 M CB -0.382 32.054 32.600 -0.272 0.000 1.361 386 M HN 0.099 nan 8.290 nan 0.000 0.408 387 V N 0.401 120.265 119.914 -0.085 0.000 2.343 387 V HA -0.263 3.733 4.120 -0.206 0.000 0.247 387 V C 2.335 178.470 176.094 0.067 0.000 1.051 387 V CA 2.132 64.450 62.300 0.030 0.000 1.036 387 V CB -1.060 30.741 31.823 -0.035 0.000 0.654 387 V HN 0.517 nan 8.190 nan 0.000 0.451 388 R N 1.366 121.899 120.500 0.055 0.000 2.120 388 R HA -0.101 4.116 4.340 -0.206 0.000 0.234 388 R C 1.927 178.257 176.300 0.049 0.000 1.123 388 R CA 1.750 57.890 56.100 0.065 0.000 0.975 388 R CB -0.625 29.718 30.300 0.072 0.000 0.866 388 R HN 0.497 nan 8.270 nan 0.000 0.446 389 G N -0.372 108.450 108.800 0.037 0.000 3.124 389 G HA2 -0.127 3.710 3.960 -0.206 0.000 0.212 389 G HA3 -0.127 3.710 3.960 -0.206 0.000 0.212 389 G C 0.541 175.469 174.900 0.047 0.000 1.181 389 G CA -0.030 45.088 45.100 0.030 0.000 0.803 389 G HN 0.411 nan 8.290 nan 0.000 0.529 390 N N -0.413 118.328 118.700 0.067 0.000 2.159 390 N HA 0.076 4.693 4.740 -0.206 0.000 0.217 390 N C 1.667 177.206 175.510 0.049 0.000 1.223 390 N CA -0.348 52.749 53.050 0.078 0.000 0.896 390 N CB 0.148 38.722 38.487 0.145 0.000 1.064 390 N HN 0.078 nan 8.380 nan 0.000 0.518 391 L N 0.632 121.880 121.223 0.042 0.000 2.079 391 L HA 0.037 4.253 4.340 -0.206 0.000 0.210 391 L C 1.951 178.832 176.870 0.018 0.000 1.081 391 L CA 2.004 56.862 54.840 0.030 0.000 0.752 391 L CB -0.891 41.187 42.059 0.031 0.000 0.896 391 L HN 0.210 nan 8.230 nan 0.000 0.433 392 A N -0.478 122.352 122.820 0.017 0.000 1.845 392 A HA -0.082 4.114 4.320 -0.206 0.000 0.215 392 A C 2.449 180.038 177.584 0.007 0.000 1.195 392 A CA 1.869 53.913 52.037 0.011 0.000 0.616 392 A CB -1.337 17.669 19.000 0.010 0.000 0.832 392 A HN 0.544 nan 8.150 nan 0.000 0.443 393 A N -0.391 122.435 122.820 0.011 0.000 2.024 393 A HA 0.159 4.356 4.320 -0.206 0.000 0.220 393 A C 2.348 179.930 177.584 -0.004 0.000 1.164 393 A CA 2.001 54.042 52.037 0.006 0.000 0.643 393 A CB -0.806 18.201 19.000 0.013 0.000 0.806 393 A HN 1.096 nan 8.150 nan 0.000 0.451 394 A N -1.227 121.592 122.820 -0.002 0.000 2.066 394 A HA 0.055 4.251 4.320 -0.206 0.000 0.218 394 A C 1.987 179.561 177.584 -0.016 0.000 1.157 394 A CA 1.350 53.378 52.037 -0.014 0.000 0.670 394 A CB -0.347 18.648 19.000 -0.007 0.000 0.804 394 A HN 0.424 nan 8.150 nan 0.000 0.453 395 M N -0.533 119.062 119.600 -0.009 0.000 2.492 395 M HA -0.017 4.339 4.480 -0.206 0.000 0.262 395 M C 1.142 177.435 176.300 -0.012 0.000 1.090 395 M CA 0.991 56.285 55.300 -0.010 0.000 1.110 395 M CB -0.776 31.821 32.600 -0.004 0.000 1.407 395 M HN 0.504 nan 8.290 nan 0.000 0.470 396 Q N -0.547 119.246 119.800 -0.011 0.000 2.204 396 Q HA 0.314 4.531 4.340 -0.206 0.000 0.209 396 Q C 1.040 177.032 176.000 -0.014 0.000 0.861 396 Q CA 0.302 56.099 55.803 -0.010 0.000 0.971 396 Q CB 0.637 29.372 28.738 -0.006 0.000 1.095 396 Q HN 0.660 nan 8.270 nan 0.000 0.486 397 G N 0.921 109.707 108.800 -0.023 0.000 2.254 397 G HA2 -0.264 3.573 3.960 -0.206 0.000 0.225 397 G HA3 -0.264 3.573 3.960 -0.206 0.000 0.225 397 G C 0.351 175.229 174.900 -0.036 0.000 1.003 397 G CA -0.427 44.654 45.100 -0.031 0.000 0.622 397 G HN 0.326 nan 8.290 nan 0.000 0.507 398 L N 1.682 122.886 121.223 -0.031 0.000 2.672 398 L HA 0.473 4.690 4.340 -0.206 0.000 0.238 398 L C 0.729 177.559 176.870 -0.067 0.000 1.392 398 L CA -0.519 54.296 54.840 -0.043 0.000 1.238 398 L CB 0.090 42.132 42.059 -0.028 0.000 1.548 398 L HN 0.307 nan 8.230 nan 0.000 0.423 399 L N 1.721 122.900 121.223 -0.074 0.000 2.331 399 L HA 0.545 4.762 4.340 -0.206 0.000 0.278 399 L C 0.243 177.037 176.870 -0.126 0.000 1.106 399 L CA 0.202 54.992 54.840 -0.083 0.000 0.824 399 L CB 1.005 43.021 42.059 -0.073 0.000 1.142 399 L HN 0.269 nan 8.230 nan 0.000 0.443 400 A N 6.054 128.785 122.820 -0.149 0.000 2.363 400 A HA 0.604 4.801 4.320 -0.206 0.000 0.296 400 A C -1.346 176.184 177.584 -0.091 0.000 1.237 400 A CA -0.433 51.466 52.037 -0.230 0.000 0.773 400 A CB 0.617 19.252 19.000 -0.608 0.000 1.153 400 A HN 0.612 nan 8.150 nan 0.000 0.473 401 L N 5.646 126.847 121.223 -0.037 0.000 2.283 401 L HA 0.505 4.722 4.340 -0.206 0.000 0.281 401 L C -2.177 174.739 176.870 0.075 0.000 1.033 401 L CA -1.546 53.319 54.840 0.042 0.000 0.848 401 L CB 1.571 43.657 42.059 0.045 0.000 1.226 401 L HN 0.472 nan 8.230 nan 0.000 0.429 402 P HA 0.278 nan 4.420 nan 0.000 0.284 402 P C -1.383 176.072 177.300 0.260 0.000 1.258 402 P CA -0.697 62.480 63.100 0.130 0.000 0.824 402 P CB 2.184 33.888 31.700 0.006 0.000 1.038 403 L N 3.184 124.530 121.223 0.205 0.000 2.333 403 L HA 0.520 4.737 4.340 -0.206 0.000 0.280 403 L C -1.056 175.950 176.870 0.227 0.000 1.004 403 L CA -0.895 54.079 54.840 0.224 0.000 0.820 403 L CB 1.290 43.441 42.059 0.152 0.000 1.247 403 L HN 0.231 nan 8.230 nan 0.000 0.416 404 L N 5.001 126.397 121.223 0.288 0.000 2.329 404 L HA 0.941 5.157 4.340 -0.206 0.000 0.279 404 L C -0.784 176.245 176.870 0.266 0.000 1.014 404 L CA -0.099 54.905 54.840 0.274 0.000 0.814 404 L CB 1.651 43.911 42.059 0.336 0.000 1.257 404 L HN 0.748 nan 8.230 nan 0.000 0.424 405 A N 3.214 126.187 122.820 0.254 0.000 2.356 405 A HA 0.941 5.138 4.320 -0.206 0.000 0.310 405 A C -0.405 177.338 177.584 0.264 0.000 1.075 405 A CA 0.127 52.297 52.037 0.222 0.000 0.746 405 A CB 1.331 20.434 19.000 0.171 0.000 1.221 405 A HN 1.009 nan 8.150 nan 0.000 0.443 406 G N -0.298 108.624 108.800 0.203 0.000 2.692 406 G HA2 0.527 4.363 3.960 -0.206 0.000 0.291 406 G HA3 0.527 4.363 3.960 -0.206 0.000 0.291 406 G C -2.053 172.821 174.900 -0.044 0.000 1.423 406 G CA -0.445 44.775 45.100 0.201 0.000 0.843 406 G HN 0.842 nan 8.290 nan 0.000 0.486 407 Y N 0.934 121.192 120.300 -0.069 0.000 2.335 407 Y HA 0.546 4.968 4.550 -0.214 0.000 0.338 407 Y C -0.827 174.891 175.900 -0.304 0.000 0.977 407 Y CA -0.804 57.194 58.100 -0.169 0.000 1.114 407 Y CB 2.134 40.602 38.460 0.015 0.000 1.182 407 Y HN 0.441 nan 8.280 nan 0.000 0.463 408 D N 6.464 126.399 120.400 -0.775 0.000 2.359 408 D HA 0.122 4.638 4.640 -0.206 0.000 0.230 408 D C 1.172 177.149 176.300 -0.539 0.000 1.118 408 D CA -0.234 53.426 54.000 -0.567 0.000 0.844 408 D CB 0.604 41.091 40.800 -0.522 0.000 1.059 408 D HN 0.699 nan 8.370 nan 0.000 0.493 409 I N 1.336 121.624 120.570 -0.471 0.000 2.286 409 I HA -0.171 3.876 4.170 -0.206 0.000 0.248 409 I C 0.882 176.844 176.117 -0.259 0.000 1.115 409 I CA 1.067 62.130 61.300 -0.397 0.000 1.392 409 I CB -0.473 37.178 38.000 -0.582 0.000 1.065 409 I HN 0.348 nan 8.210 nan 0.000 0.418 410 H N 1.725 120.735 119.070 -0.101 0.000 2.547 410 H HA 0.474 4.909 4.556 -0.203 0.000 0.266 410 H C 1.221 176.501 175.328 -0.080 0.000 0.988 410 H CA -0.106 55.904 56.048 -0.063 0.000 1.147 410 H CB -0.028 29.716 29.762 -0.029 0.000 1.365 410 H HN 0.448 nan 8.280 nan 0.000 0.589 411 A N 0.682 123.455 122.820 -0.078 0.000 2.511 411 A HA 0.029 4.226 4.320 -0.206 0.000 0.242 411 A C 1.685 179.229 177.584 -0.068 0.000 1.069 411 A CA 0.346 52.317 52.037 -0.111 0.000 0.763 411 A CB 0.387 19.236 19.000 -0.251 0.000 1.001 411 A HN 0.378 nan 8.150 nan 0.000 0.498 412 S N 0.458 116.131 115.700 -0.044 0.000 2.368 412 S HA -0.116 4.230 4.470 -0.206 0.000 0.225 412 S C 0.712 175.294 174.600 -0.031 0.000 1.030 412 S CA 1.522 59.708 58.200 -0.025 0.000 0.999 412 S CB -0.176 63.014 63.200 -0.017 0.000 0.844 412 S HN 0.843 nan 8.310 nan 0.000 0.459 413 D N -0.294 120.074 120.400 -0.052 0.000 2.344 413 D HA 0.344 4.861 4.640 -0.206 0.000 0.239 413 D C -2.098 174.161 176.300 -0.068 0.000 1.064 413 D CA -2.261 51.712 54.000 -0.044 0.000 0.829 413 D CB 1.944 42.721 40.800 -0.039 0.000 1.129 413 D HN 0.002 nan 8.370 nan 0.000 0.506 414 P HA -0.108 nan 4.420 nan 0.000 0.217 414 P C 1.244 178.556 177.300 0.021 0.000 1.150 414 P CA 0.967 64.081 63.100 0.022 0.000 0.832 414 P CB 0.460 32.207 31.700 0.079 0.000 0.787 415 Q N -0.180 119.626 119.800 0.011 0.000 2.124 415 Q HA -0.083 4.134 4.340 -0.206 0.000 0.202 415 Q C 1.852 177.831 176.000 -0.036 0.000 0.977 415 Q CA 1.936 57.746 55.803 0.013 0.000 0.850 415 Q CB -1.248 27.502 28.738 0.020 0.000 0.901 415 Q HN 0.379 nan 8.270 nan 0.000 0.429 416 S N -0.941 114.714 115.700 -0.074 0.000 2.597 416 S HA 0.428 4.774 4.470 -0.206 0.000 0.224 416 S C 1.629 176.103 174.600 -0.210 0.000 0.955 416 S CA 0.245 58.381 58.200 -0.106 0.000 0.933 416 S CB 0.377 63.534 63.200 -0.072 0.000 0.788 416 S HN 0.281 nan 8.310 nan 0.000 0.488 417 A N 1.871 124.497 122.820 -0.324 0.000 1.933 417 A HA 0.332 4.529 4.320 -0.206 0.000 0.218 417 A C 1.560 178.730 177.584 -0.690 0.000 1.175 417 A CA 0.863 52.504 52.037 -0.660 0.000 0.628 417 A CB -1.396 16.862 19.000 -1.238 0.000 0.814 417 A HN 0.716 nan 8.150 nan 0.000 0.444 418 G N -0.143 108.398 108.800 -0.431 0.000 2.432 418 G HA2 0.424 4.261 3.960 -0.206 0.000 0.239 418 G HA3 0.424 4.261 3.960 -0.206 0.000 0.239 418 G C -0.063 174.675 174.900 -0.268 0.000 1.291 418 G CA -0.386 44.551 45.100 -0.272 0.000 0.863 418 G HN 0.377 nan 8.290 nan 0.000 0.560 419 R N 1.019 121.365 120.500 -0.256 0.000 2.673 419 R HA 0.471 4.688 4.340 -0.206 0.000 0.281 419 R C -1.082 175.212 176.300 -0.011 0.000 0.991 419 R CA -0.741 55.232 56.100 -0.211 0.000 0.896 419 R CB 2.349 32.326 30.300 -0.539 0.000 1.201 419 R HN 0.462 nan 8.270 nan 0.000 0.457 420 I N 2.036 122.634 120.570 0.047 0.000 2.499 420 I HA 0.413 4.459 4.170 -0.206 0.000 0.288 420 I C -0.689 175.491 176.117 0.106 0.000 1.048 420 I CA -1.037 60.319 61.300 0.093 0.000 1.062 420 I CB 2.447 40.476 38.000 0.048 0.000 1.238 420 I HN 0.115 nan 8.210 nan 0.000 0.426 421 V N 4.508 124.507 119.914 0.141 0.000 2.638 421 V HA 0.519 4.516 4.120 -0.206 0.000 0.306 421 V C -0.172 175.903 176.094 -0.032 0.000 1.052 421 V CA -0.538 61.796 62.300 0.058 0.000 0.885 421 V CB 2.077 33.965 31.823 0.107 0.000 0.999 421 V HN 0.852 nan 8.190 nan 0.000 0.424 422 S N 3.468 119.057 115.700 -0.184 0.000 2.621 422 S HA 0.895 5.241 4.470 -0.206 0.000 0.302 422 S C -1.115 173.216 174.600 -0.448 0.000 1.093 422 S CA -0.651 57.472 58.200 -0.129 0.000 1.017 422 S CB 1.855 65.026 63.200 -0.048 0.000 1.077 422 S HN 0.341 nan 8.310 nan 0.000 0.517 423 F N 0.972 120.970 119.950 0.080 0.000 2.540 423 F HA 0.438 4.841 4.527 -0.208 0.000 0.317 423 F C 0.086 175.914 175.800 0.046 0.000 1.104 423 F CA -0.779 57.273 58.000 0.087 0.000 0.913 423 F CB 1.761 40.816 39.000 0.092 0.000 1.170 423 F HN 0.755 nan 8.300 nan 0.000 0.450 424 D N 1.219 121.710 120.400 0.152 0.000 2.432 424 D HA 0.435 4.952 4.640 -0.206 0.000 0.258 424 D C 0.934 177.308 176.300 0.122 0.000 1.146 424 D CA -0.563 53.491 54.000 0.090 0.000 1.015 424 D CB 0.903 41.717 40.800 0.023 0.000 1.107 424 D HN 0.533 nan 8.370 nan 0.000 0.529 425 A N -0.020 122.844 122.820 0.073 0.000 2.131 425 A HA 0.091 4.288 4.320 -0.206 0.000 0.220 425 A C 1.912 179.539 177.584 0.072 0.000 1.158 425 A CA 1.656 53.733 52.037 0.066 0.000 0.665 425 A CB -1.045 17.974 19.000 0.031 0.000 0.795 425 A HN 0.684 nan 8.150 nan 0.000 0.460 426 A N -2.226 120.637 122.820 0.073 0.000 2.308 426 A HA 0.455 4.652 4.320 -0.206 0.000 0.217 426 A C 1.667 179.316 177.584 0.108 0.000 1.216 426 A CA 1.033 53.112 52.037 0.070 0.000 0.864 426 A CB -0.630 18.396 19.000 0.044 0.000 0.902 426 A HN 1.763 nan 8.150 nan 0.000 0.499 427 G N -1.471 107.430 108.800 0.169 0.000 2.176 427 G HA2 -0.061 3.775 3.960 -0.206 0.000 0.232 427 G HA3 -0.061 3.775 3.960 -0.206 0.000 0.232 427 G C 0.771 175.874 174.900 0.339 0.000 0.986 427 G CA 0.102 45.362 45.100 0.267 0.000 0.643 427 G HN 1.458 nan 8.290 nan 0.000 0.522 428 G N 0.859 109.762 108.800 0.170 0.000 2.340 428 G HA2 0.425 4.262 3.960 -0.206 0.000 0.245 428 G HA3 0.425 4.262 3.960 -0.206 0.000 0.245 428 G C 0.580 175.475 174.900 -0.008 0.000 1.294 428 G CA 0.507 45.616 45.100 0.016 0.000 0.896 428 G HN 1.010 nan 8.290 nan 0.000 0.522 429 W N 1.987 123.198 121.300 -0.147 0.000 2.706 429 W HA 0.671 5.206 4.660 -0.209 0.000 0.346 429 W C -0.972 175.360 176.519 -0.311 0.000 1.071 429 W CA -1.795 55.269 57.345 -0.469 0.000 1.206 429 W CB 1.345 30.462 29.460 -0.572 0.000 1.413 429 W HN 0.454 nan 8.180 nan 0.000 0.542 430 N N 1.465 120.011 118.700 -0.257 0.000 2.336 430 N HA 0.388 5.005 4.740 -0.206 0.000 0.290 430 N C -1.502 173.993 175.510 -0.026 0.000 1.058 430 N CA -0.547 52.372 53.050 -0.219 0.000 0.865 430 N CB 1.823 40.174 38.487 -0.226 0.000 1.581 430 N HN 0.408 nan 8.380 nan 0.000 0.480 431 I N 2.156 122.768 120.570 0.070 0.000 2.352 431 I HA 0.181 4.228 4.170 -0.206 0.000 0.290 431 I C 0.275 176.390 176.117 -0.005 0.000 1.036 431 I CA -0.509 60.853 61.300 0.103 0.000 1.336 431 I CB 0.849 38.956 38.000 0.178 0.000 1.407 431 I HN 0.424 nan 8.210 nan 0.000 0.497 432 E N 6.131 126.313 120.200 -0.031 0.000 2.324 432 E HA 0.043 4.270 4.350 -0.206 0.000 0.271 432 E C 0.551 177.096 176.600 -0.090 0.000 1.028 432 E CA 0.053 56.399 56.400 -0.090 0.000 0.890 432 E CB 1.016 30.649 29.700 -0.112 0.000 1.004 432 E HN 0.410 nan 8.360 nan 0.000 0.431 433 E N 2.059 122.191 120.200 -0.112 0.000 2.431 433 E HA -0.018 4.209 4.350 -0.206 0.000 0.200 433 E C 0.902 177.428 176.600 -0.123 0.000 0.995 433 E CA 0.130 56.477 56.400 -0.090 0.000 0.915 433 E CB 0.340 29.999 29.700 -0.069 0.000 0.930 433 E HN 0.446 nan 8.360 nan 0.000 0.496 434 E N 0.401 120.467 120.200 -0.224 0.000 2.333 434 E HA -0.095 4.132 4.350 -0.206 0.000 0.198 434 E C 1.186 177.539 176.600 -0.412 0.000 1.007 434 E CA 1.046 57.238 56.400 -0.348 0.000 0.845 434 E CB 0.145 29.479 29.700 -0.610 0.000 0.766 434 E HN 0.405 nan 8.360 nan 0.000 0.507 435 G N 0.501 109.115 108.800 -0.310 0.000 2.232 435 G HA2 -0.266 3.571 3.960 -0.206 0.000 0.226 435 G HA3 -0.266 3.571 3.960 -0.206 0.000 0.226 435 G C 0.078 174.833 174.900 -0.241 0.000 0.996 435 G CA 0.379 45.346 45.100 -0.221 0.000 0.626 435 G HN 0.333 nan 8.290 nan 0.000 0.509 436 Y N -1.828 118.279 120.300 -0.322 0.000 2.670 436 Y HA 0.869 5.295 4.550 -0.208 0.000 0.334 436 Y C -0.683 175.148 175.900 -0.115 0.000 1.185 436 Y CA -1.097 56.880 58.100 -0.206 0.000 1.053 436 Y CB 1.058 39.349 38.460 -0.281 0.000 1.298 436 Y HN 0.489 nan 8.280 nan 0.000 0.459 437 Q N 1.409 121.272 119.800 0.105 0.000 2.687 437 Q HA 0.868 5.085 4.340 -0.206 0.000 0.295 437 Q C -2.098 173.967 176.000 0.108 0.000 0.920 437 Q CA -0.100 55.729 55.803 0.043 0.000 0.766 437 Q CB 2.409 31.138 28.738 -0.015 0.000 1.467 437 Q HN 1.457 nan 8.270 nan 0.000 0.415 438 A N 0.459 123.327 122.820 0.079 0.000 2.612 438 A HA 0.864 5.061 4.320 -0.206 0.000 0.293 438 A C -1.427 176.192 177.584 0.058 0.000 1.075 438 A CA 0.002 52.089 52.037 0.082 0.000 0.680 438 A CB 1.231 20.287 19.000 0.093 0.000 1.279 438 A HN 1.430 nan 8.150 nan 0.000 0.411 439 V N -1.681 118.270 119.914 0.062 0.000 3.049 439 V HA 1.032 5.029 4.120 -0.206 0.000 0.309 439 V C 0.171 176.295 176.094 0.050 0.000 1.148 439 V CA 0.120 62.450 62.300 0.051 0.000 0.990 439 V CB 0.974 32.836 31.823 0.064 0.000 1.039 439 V HN 2.952 nan 8.190 nan 0.000 0.430 440 G N 2.123 110.945 108.800 0.037 0.000 2.384 440 G HA2 0.180 4.017 3.960 -0.206 0.000 0.668 440 G HA3 0.180 4.017 3.960 -0.206 0.000 0.668 440 G C 0.492 175.416 174.900 0.040 0.000 1.280 440 G CA 0.354 45.480 45.100 0.043 0.000 0.992 440 G HN 2.243 nan 8.290 nan 0.000 0.512 441 S N -1.247 114.491 115.700 0.062 0.000 2.423 441 S HA 0.206 4.553 4.470 -0.206 0.000 0.231 441 S C 2.005 176.667 174.600 0.103 0.000 1.014 441 S CA 1.911 60.155 58.200 0.073 0.000 0.965 441 S CB 0.115 63.378 63.200 0.105 0.000 0.785 441 S HN 2.103 nan 8.310 nan 0.000 0.495 442 G N 1.198 110.077 108.800 0.132 0.000 3.393 442 G HA2 0.256 4.092 3.960 -0.206 0.000 0.255 442 G HA3 0.256 4.092 3.960 -0.206 0.000 0.255 442 G C 1.162 176.148 174.900 0.143 0.000 1.097 442 G CA 0.298 45.548 45.100 0.249 0.000 0.780 442 G HN 0.606 nan 8.290 nan 0.000 0.540 443 S N 0.216 115.941 115.700 0.042 0.000 2.419 443 S HA -0.093 4.254 4.470 -0.206 0.000 0.235 443 S C 2.124 176.700 174.600 -0.040 0.000 1.019 443 S CA 0.743 58.955 58.200 0.020 0.000 0.982 443 S CB -0.160 63.047 63.200 0.012 0.000 0.789 443 S HN 0.119 nan 8.310 nan 0.000 0.490 444 L N 0.213 121.317 121.223 -0.198 0.000 2.109 444 L HA 0.241 4.458 4.340 -0.206 0.000 0.207 444 L C 2.154 178.883 176.870 -0.235 0.000 1.086 444 L CA 1.378 56.046 54.840 -0.288 0.000 0.760 444 L CB -0.991 40.772 42.059 -0.493 0.000 0.910 444 L HN 0.259 nan 8.230 nan 0.000 0.437 445 F N -0.598 119.367 119.950 0.024 0.000 2.146 445 F HA -0.130 4.271 4.527 -0.209 0.000 0.298 445 F C 2.483 178.298 175.800 0.026 0.000 1.096 445 F CA 0.984 58.996 58.000 0.020 0.000 1.275 445 F CB -1.404 37.601 39.000 0.009 0.000 1.008 445 F HN 0.063 nan 8.300 nan 0.000 0.480 446 A N -0.243 122.699 122.820 0.204 0.000 1.930 446 A HA -0.172 4.024 4.320 -0.206 0.000 0.217 446 A C 2.251 179.890 177.584 0.091 0.000 1.175 446 A CA 1.505 53.623 52.037 0.135 0.000 0.627 446 A CB -0.626 18.447 19.000 0.122 0.000 0.815 446 A HN 0.313 nan 8.150 nan 0.000 0.443 447 K N -0.340 120.115 120.400 0.093 0.000 2.097 447 K HA -0.048 4.148 4.320 -0.206 0.000 0.205 447 K C 2.283 178.936 176.600 0.087 0.000 1.050 447 K CA 1.360 57.725 56.287 0.130 0.000 0.938 447 K CB -0.107 32.477 32.500 0.139 0.000 0.718 447 K HN 0.430 nan 8.250 nan 0.000 0.442 448 S N 0.067 115.810 115.700 0.071 0.000 2.402 448 S HA -0.109 4.237 4.470 -0.206 0.000 0.229 448 S C 1.902 176.527 174.600 0.043 0.000 1.021 448 S CA 1.182 59.420 58.200 0.064 0.000 0.974 448 S CB -0.076 63.171 63.200 0.079 0.000 0.800 448 S HN 0.306 nan 8.310 nan 0.000 0.484 449 S N 1.258 116.987 115.700 0.048 0.000 2.371 449 S HA 0.033 4.379 4.470 -0.206 0.000 0.224 449 S C 1.882 176.451 174.600 -0.052 0.000 1.029 449 S CA 0.930 59.147 58.200 0.028 0.000 0.978 449 S CB -0.284 62.954 63.200 0.063 0.000 0.833 449 S HN 0.441 nan 8.310 nan 0.000 0.466 450 M N 0.944 120.453 119.600 -0.151 0.000 2.229 450 M HA -0.039 4.317 4.480 -0.206 0.000 0.264 450 M C 2.255 178.262 176.300 -0.489 0.000 1.063 450 M CA 1.244 56.319 55.300 -0.375 0.000 1.114 450 M CB -0.289 31.906 32.600 -0.675 0.000 1.387 450 M HN 0.292 nan 8.290 nan 0.000 0.420 451 K N 0.525 120.727 120.400 -0.330 0.000 2.152 451 K HA -0.181 4.015 4.320 -0.206 0.000 0.206 451 K C 1.827 178.422 176.600 -0.009 0.000 1.048 451 K CA 1.210 57.441 56.287 -0.094 0.000 0.933 451 K CB 0.209 32.749 32.500 0.068 0.000 0.721 451 K HN 0.116 nan 8.250 nan 0.000 0.447 452 K N 0.345 120.735 120.400 -0.015 0.000 2.128 452 K HA 0.029 4.226 4.320 -0.206 0.000 0.202 452 K C 2.012 178.623 176.600 0.019 0.000 1.050 452 K CA 0.766 57.064 56.287 0.017 0.000 0.966 452 K CB 0.024 32.536 32.500 0.020 0.000 0.759 452 K HN 0.221 nan 8.250 nan 0.000 0.454 453 L N -0.110 121.113 121.223 0.000 0.000 2.492 453 L HA -0.030 4.187 4.340 -0.206 0.000 0.223 453 L C 2.169 179.065 176.870 0.042 0.000 1.132 453 L CA 0.260 55.107 54.840 0.011 0.000 0.850 453 L CB -0.412 41.649 42.059 0.003 0.000 0.966 453 L HN 0.016 nan 8.230 nan 0.000 0.454 454 Y N 1.785 122.020 120.300 -0.108 0.000 2.165 454 Y HA -0.336 4.086 4.550 -0.212 0.000 0.286 454 Y C 2.920 178.825 175.900 0.007 0.000 1.155 454 Y CA 1.368 59.430 58.100 -0.062 0.000 1.164 454 Y CB -0.383 38.042 38.460 -0.058 0.000 0.978 454 Y HN 0.306 nan 8.280 nan 0.000 0.513 455 S N -0.633 115.044 115.700 -0.039 0.000 2.440 455 S HA -0.273 4.074 4.470 -0.206 0.000 0.238 455 S C 1.607 176.129 174.600 -0.130 0.000 1.010 455 S CA 1.536 59.678 58.200 -0.097 0.000 0.972 455 S CB -0.586 62.607 63.200 -0.011 0.000 0.774 455 S HN 0.684 nan 8.310 nan 0.000 0.501 456 Q N 0.436 120.173 119.800 -0.105 0.000 2.451 456 Q HA 0.218 4.434 4.340 -0.206 0.000 0.206 456 Q C -0.289 175.642 176.000 -0.115 0.000 0.947 456 Q CA 0.143 55.894 55.803 -0.087 0.000 0.937 456 Q CB 0.129 28.837 28.738 -0.050 0.000 1.025 456 Q HN 0.387 nan 8.270 nan 0.000 0.511 457 V N 2.257 122.053 119.914 -0.196 0.000 2.370 457 V HA 0.005 4.002 4.120 -0.206 0.000 0.257 457 V C 1.037 177.047 176.094 -0.140 0.000 1.064 457 V CA 0.716 62.919 62.300 -0.162 0.000 0.975 457 V CB 0.637 32.347 31.823 -0.188 0.000 1.067 457 V HN 0.371 nan 8.190 nan 0.000 0.485 458 T N 0.006 114.509 114.554 -0.085 0.000 2.985 458 T HA 0.278 4.504 4.350 -0.206 0.000 0.254 458 T C 0.158 174.844 174.700 -0.023 0.000 1.021 458 T CA 0.282 62.352 62.100 -0.051 0.000 0.957 458 T CB 0.176 69.012 68.868 -0.053 0.000 1.047 458 T HN 0.731 nan 8.240 nan 0.000 0.511 459 D N -1.260 119.077 120.400 -0.105 0.000 2.768 459 D HA 0.480 4.996 4.640 -0.206 0.000 0.327 459 D C 1.270 177.149 176.300 -0.702 0.000 1.302 459 D CA -0.452 53.390 54.000 -0.264 0.000 0.897 459 D CB 0.286 40.980 40.800 -0.177 0.000 1.420 459 D HN -0.094 nan 8.370 nan 0.000 0.494 460 G N -0.879 107.207 108.800 -1.191 0.000 2.432 460 G HA2 -0.217 3.620 3.960 -0.206 0.000 0.219 460 G HA3 -0.217 3.620 3.960 -0.206 0.000 0.219 460 G C 0.809 175.455 174.900 -0.423 0.000 1.135 460 G CA 0.868 45.284 45.100 -1.140 0.000 0.767 460 G HN 0.527 nan 8.290 nan 0.000 0.550 461 D N 0.528 120.758 120.400 -0.284 0.000 2.137 461 D HA -0.084 4.433 4.640 -0.206 0.000 0.202 461 D C 2.970 179.199 176.300 -0.120 0.000 0.970 461 D CA 1.457 55.363 54.000 -0.156 0.000 0.837 461 D CB -0.000 40.729 40.800 -0.118 0.000 0.981 461 D HN 0.466 nan 8.370 nan 0.000 0.475 462 S N 0.070 115.693 115.700 -0.128 0.000 2.387 462 S HA -0.031 4.316 4.470 -0.206 0.000 0.226 462 S C 2.239 176.807 174.600 -0.054 0.000 1.026 462 S CA 1.088 59.238 58.200 -0.083 0.000 0.972 462 S CB -0.639 62.512 63.200 -0.082 0.000 0.814 462 S HN 0.197 nan 8.310 nan 0.000 0.477 463 G N 1.833 110.591 108.800 -0.069 0.000 2.432 463 G HA2 -0.104 3.733 3.960 -0.206 0.000 0.219 463 G HA3 -0.104 3.733 3.960 -0.206 0.000 0.219 463 G C 1.370 176.300 174.900 0.050 0.000 1.135 463 G CA 0.977 46.098 45.100 0.036 0.000 0.767 463 G HN 0.489 nan 8.290 nan 0.000 0.550 464 L N -0.003 121.219 121.223 -0.002 0.000 2.179 464 L HA 0.260 4.477 4.340 -0.206 0.000 0.208 464 L C 2.601 179.478 176.870 0.012 0.000 1.096 464 L CA 1.409 56.259 54.840 0.016 0.000 0.779 464 L CB -0.338 41.712 42.059 -0.014 0.000 0.922 464 L HN 0.127 nan 8.230 nan 0.000 0.443 465 R N -0.937 119.557 120.500 -0.010 0.000 2.062 465 R HA -0.097 4.120 4.340 -0.206 0.000 0.231 465 R C 2.138 178.443 176.300 0.007 0.000 1.136 465 R CA 1.757 57.849 56.100 -0.013 0.000 0.948 465 R CB -0.367 29.913 30.300 -0.033 0.000 0.845 465 R HN 0.323 nan 8.270 nan 0.000 0.430 466 V N 1.200 121.125 119.914 0.019 0.000 2.287 466 V HA -0.278 3.718 4.120 -0.206 0.000 0.248 466 V C 2.497 178.625 176.094 0.056 0.000 1.053 466 V CA 2.004 64.326 62.300 0.035 0.000 1.027 466 V CB -0.727 31.128 31.823 0.053 0.000 0.646 466 V HN 0.518 nan 8.190 nan 0.000 0.447 467 A N -0.422 122.441 122.820 0.073 0.000 1.883 467 A HA -0.194 4.002 4.320 -0.206 0.000 0.217 467 A C 2.342 179.977 177.584 0.084 0.000 1.186 467 A CA 2.254 54.343 52.037 0.087 0.000 0.624 467 A CB -0.744 18.315 19.000 0.099 0.000 0.822 467 A HN 0.361 nan 8.150 nan 0.000 0.444 468 V N -0.229 119.728 119.914 0.072 0.000 2.626 468 V HA -0.202 3.795 4.120 -0.206 0.000 0.252 468 V C 2.383 178.541 176.094 0.105 0.000 1.067 468 V CA 2.120 64.471 62.300 0.085 0.000 1.081 468 V CB -0.558 31.300 31.823 0.058 0.000 0.686 468 V HN 0.732 nan 8.190 nan 0.000 0.468 469 E N 0.113 120.359 120.200 0.077 0.000 2.112 469 E HA -0.106 4.121 4.350 -0.206 0.000 0.190 469 E C 2.297 178.987 176.600 0.150 0.000 0.979 469 E CA 0.961 57.418 56.400 0.094 0.000 0.814 469 E CB -0.137 29.585 29.700 0.037 0.000 0.762 469 E HN 0.565 nan 8.360 nan 0.000 0.460 470 A N 0.744 123.628 122.820 0.108 0.000 1.933 470 A HA -0.154 4.043 4.320 -0.206 0.000 0.218 470 A C 2.005 179.664 177.584 0.125 0.000 1.175 470 A CA 0.906 53.004 52.037 0.102 0.000 0.628 470 A CB -0.391 18.651 19.000 0.070 0.000 0.814 470 A HN 0.273 nan 8.150 nan 0.000 0.444 471 L N -2.065 119.237 121.223 0.132 0.000 2.217 471 L HA -0.035 4.182 4.340 -0.206 0.000 0.211 471 L C 2.193 179.141 176.870 0.130 0.000 1.107 471 L CA 1.494 56.407 54.840 0.122 0.000 0.783 471 L CB -0.990 41.140 42.059 0.119 0.000 0.919 471 L HN 0.599 nan 8.230 nan 0.000 0.442 472 Y N 0.061 120.385 120.300 0.040 0.000 2.220 472 Y HA -0.194 4.233 4.550 -0.205 0.000 0.291 472 Y C 2.259 178.164 175.900 0.007 0.000 1.129 472 Y CA 1.593 59.708 58.100 0.025 0.000 1.161 472 Y CB 0.005 38.481 38.460 0.027 0.000 0.997 472 Y HN 0.223 nan 8.280 nan 0.000 0.522 473 D N 0.069 120.531 120.400 0.103 0.000 2.144 473 D HA -0.155 4.362 4.640 -0.206 0.000 0.199 473 D C 2.239 178.503 176.300 -0.061 0.000 0.984 473 D CA 1.361 55.368 54.000 0.012 0.000 0.834 473 D CB -0.420 40.440 40.800 0.100 0.000 0.955 473 D HN 0.480 nan 8.370 nan 0.000 0.465 474 A N 1.078 123.916 122.820 0.030 0.000 1.898 474 A HA -0.027 4.169 4.320 -0.206 0.000 0.216 474 A C 2.294 179.837 177.584 -0.069 0.000 1.181 474 A CA 1.987 54.069 52.037 0.075 0.000 0.620 474 A CB -0.584 18.503 19.000 0.145 0.000 0.819 474 A HN 0.227 nan 8.150 nan 0.000 0.442 475 A N -0.608 122.141 122.820 -0.119 0.000 2.067 475 A HA -0.116 4.081 4.320 -0.206 0.000 0.219 475 A C 1.772 179.204 177.584 -0.254 0.000 1.158 475 A CA 1.860 53.797 52.037 -0.166 0.000 0.661 475 A CB -0.479 18.414 19.000 -0.178 0.000 0.801 475 A HN 0.457 nan 8.150 nan 0.000 0.452 476 D N -0.129 120.068 120.400 -0.338 0.000 2.183 476 D HA -0.078 4.439 4.640 -0.206 0.000 0.203 476 D C 0.716 176.812 176.300 -0.340 0.000 0.969 476 D CA 1.181 54.974 54.000 -0.345 0.000 0.842 476 D CB 0.011 40.605 40.800 -0.344 0.000 0.957 476 D HN 0.410 nan 8.370 nan 0.000 0.484 477 D N -0.775 119.330 120.400 -0.492 0.000 2.433 477 D HA 0.060 4.576 4.640 -0.206 0.000 0.211 477 D C -0.373 175.613 176.300 -0.524 0.000 1.114 477 D CA 0.007 53.578 54.000 -0.715 0.000 0.837 477 D CB 0.738 40.591 40.800 -1.578 0.000 0.984 477 D HN 0.172 nan 8.370 nan 0.000 0.505 478 D N -0.142 120.098 120.400 -0.265 0.000 2.593 478 D HA 0.111 4.627 4.640 -0.206 0.000 0.251 478 D C 1.033 177.309 176.300 -0.041 0.000 1.140 478 D CA -0.516 53.465 54.000 -0.031 0.000 0.855 478 D CB 1.631 42.519 40.800 0.146 0.000 1.267 478 D HN -0.208 nan 8.370 nan 0.000 0.532 479 S N 2.307 117.993 115.700 -0.023 0.000 2.481 479 S HA -0.008 4.338 4.470 -0.206 0.000 0.231 479 S C 1.817 176.407 174.600 -0.017 0.000 0.996 479 S CA 0.467 58.648 58.200 -0.032 0.000 0.942 479 S CB -0.002 63.182 63.200 -0.027 0.000 0.768 479 S HN 0.466 nan 8.310 nan 0.000 0.520 480 A N 1.101 123.929 122.820 0.014 0.000 2.167 480 A HA 0.247 4.444 4.320 -0.206 0.000 0.214 480 A C 1.085 178.678 177.584 0.014 0.000 1.151 480 A CA 0.490 52.538 52.037 0.017 0.000 0.735 480 A CB -0.389 18.651 19.000 0.067 0.000 0.802 480 A HN 0.427 nan 8.150 nan 0.000 0.467 481 T N 0.686 115.247 114.554 0.012 0.000 2.767 481 T HA 0.515 4.742 4.350 -0.206 0.000 0.284 481 T C 0.285 174.969 174.700 -0.027 0.000 0.973 481 T CA 0.078 62.182 62.100 0.007 0.000 0.996 481 T CB 1.438 70.321 68.868 0.024 0.000 0.927 481 T HN 0.323 nan 8.240 nan 0.000 0.456 482 G N 1.693 110.478 108.800 -0.026 0.000 2.348 482 G HA2 0.591 4.427 3.960 -0.206 0.000 0.312 482 G HA3 0.591 4.427 3.960 -0.206 0.000 0.312 482 G C 0.313 175.188 174.900 -0.042 0.000 1.126 482 G CA -0.628 44.445 45.100 -0.045 0.000 0.865 482 G HN 0.854 nan 8.290 nan 0.000 0.474 483 G N 1.169 109.930 108.800 -0.065 0.000 2.568 483 G HA2 0.693 4.530 3.960 -0.206 0.000 0.293 483 G HA3 0.693 4.530 3.960 -0.206 0.000 0.293 483 G C -2.190 172.700 174.900 -0.018 0.000 1.347 483 G CA -1.167 43.912 45.100 -0.035 0.000 1.039 483 G HN 0.582 nan 8.290 nan 0.000 0.523 484 P HA 0.076 nan 4.420 nan 0.000 0.262 484 P C -1.021 176.163 177.300 -0.194 0.000 1.199 484 P CA 0.093 63.155 63.100 -0.063 0.000 0.763 484 P CB 0.912 32.727 31.700 0.191 0.000 0.790 485 D N 3.912 124.075 120.400 -0.395 0.000 2.441 485 D HA 0.068 4.585 4.640 -0.206 0.000 0.221 485 D C 0.900 176.979 176.300 -0.368 0.000 1.156 485 D CA -0.425 53.395 54.000 -0.300 0.000 0.896 485 D CB 0.403 41.055 40.800 -0.247 0.000 1.028 485 D HN 0.014 nan 8.370 nan 0.000 0.509 486 L N 3.793 124.909 121.223 -0.178 0.000 2.376 486 L HA -0.065 4.152 4.340 -0.206 0.000 0.219 486 L C 2.320 179.171 176.870 -0.032 0.000 1.133 486 L CA 0.620 55.426 54.840 -0.057 0.000 0.816 486 L CB -0.303 41.786 42.059 0.050 0.000 0.933 486 L HN 0.331 nan 8.230 nan 0.000 0.449 487 V N -0.873 119.009 119.914 -0.053 0.000 2.407 487 V HA -0.155 3.841 4.120 -0.206 0.000 0.245 487 V C 2.363 178.437 176.094 -0.032 0.000 1.041 487 V CA 1.422 63.705 62.300 -0.028 0.000 1.040 487 V CB -0.373 31.433 31.823 -0.028 0.000 0.671 487 V HN 0.388 nan 8.190 nan 0.000 0.455 488 R N -0.238 120.222 120.500 -0.067 0.000 2.290 488 R HA 0.280 4.496 4.340 -0.206 0.000 0.197 488 R C 1.345 177.611 176.300 -0.055 0.000 0.913 488 R CA 0.625 56.692 56.100 -0.054 0.000 1.040 488 R CB 0.408 30.668 30.300 -0.067 0.000 0.992 488 R HN 0.536 nan 8.270 nan 0.000 0.500 489 G N 2.244 110.975 108.800 -0.114 0.000 2.289 489 G HA2 -0.243 3.593 3.960 -0.206 0.000 0.280 489 G HA3 -0.243 3.593 3.960 -0.206 0.000 0.280 489 G C -0.134 174.654 174.900 -0.186 0.000 1.089 489 G CA -0.122 44.941 45.100 -0.061 0.000 0.939 489 G HN 0.214 nan 8.290 nan 0.000 0.499 490 I N -0.495 119.757 120.570 -0.530 0.000 2.404 490 I HA 0.722 4.769 4.170 -0.206 0.000 0.293 490 I C 0.082 175.791 176.117 -0.681 0.000 0.992 490 I CA -0.933 60.159 61.300 -0.346 0.000 1.149 490 I CB 1.258 39.145 38.000 -0.188 0.000 1.315 490 I HN 0.026 nan 8.210 nan 0.000 0.446 491 F N 4.938 124.898 119.950 0.016 0.000 2.640 491 F HA 0.588 4.993 4.527 -0.203 0.000 0.324 491 F C -2.329 173.482 175.800 0.018 0.000 1.077 491 F CA -2.435 55.578 58.000 0.022 0.000 0.965 491 F CB 0.877 39.889 39.000 0.020 0.000 1.351 491 F HN 0.187 nan 8.300 nan 0.000 0.487 492 P HA 0.136 nan 4.420 nan 0.000 0.269 492 P C -0.658 176.708 177.300 0.110 0.000 1.217 492 P CA -0.196 62.980 63.100 0.126 0.000 0.783 492 P CB 0.415 32.191 31.700 0.125 0.000 0.898 493 T N -1.515 113.073 114.554 0.056 0.000 2.895 493 T HA 0.815 5.041 4.350 -0.206 0.000 0.283 493 T C -0.603 174.114 174.700 0.029 0.000 1.014 493 T CA -0.781 61.339 62.100 0.033 0.000 1.037 493 T CB 1.496 70.356 68.868 -0.015 0.000 1.006 493 T HN 0.446 nan 8.240 nan 0.000 0.468 494 A N 1.537 124.375 122.820 0.031 0.000 2.515 494 A HA 0.832 5.028 4.320 -0.206 0.000 0.296 494 A C -1.163 176.446 177.584 0.043 0.000 1.094 494 A CA -0.839 51.223 52.037 0.041 0.000 0.718 494 A CB 1.920 20.950 19.000 0.049 0.000 1.307 494 A HN 0.920 nan 8.150 nan 0.000 0.408 495 V N 1.380 121.331 119.914 0.062 0.000 2.760 495 V HA 0.562 4.559 4.120 -0.206 0.000 0.309 495 V C -0.891 175.261 176.094 0.096 0.000 1.077 495 V CA -0.351 61.991 62.300 0.071 0.000 0.910 495 V CB 1.872 33.742 31.823 0.079 0.000 1.008 495 V HN 0.828 nan 8.190 nan 0.000 0.424 496 I N 5.176 125.803 120.570 0.094 0.000 2.465 496 I HA 0.616 4.663 4.170 -0.206 0.000 0.291 496 I C -1.245 174.944 176.117 0.119 0.000 1.014 496 I CA -0.623 60.758 61.300 0.135 0.000 1.093 496 I CB 1.416 39.492 38.000 0.126 0.000 1.267 496 I HN 0.563 nan 8.210 nan 0.000 0.431 497 I N 6.822 127.479 120.570 0.145 0.000 2.406 497 I HA 0.442 4.489 4.170 -0.206 0.000 0.290 497 I C -1.104 175.054 176.117 0.069 0.000 0.999 497 I CA -0.470 60.894 61.300 0.108 0.000 1.124 497 I CB 1.713 39.807 38.000 0.157 0.000 1.289 497 I HN 0.563 nan 8.210 nan 0.000 0.441 498 D N 4.328 124.690 120.400 -0.063 0.000 2.732 498 D HA 0.560 5.076 4.640 -0.206 0.000 0.292 498 D C 0.698 176.586 176.300 -0.686 0.000 1.135 498 D CA -0.607 53.220 54.000 -0.288 0.000 1.071 498 D CB 1.223 41.985 40.800 -0.064 0.000 1.457 498 D HN 0.379 nan 8.370 nan 0.000 0.547 499 A N -0.194 122.091 122.820 -0.892 0.000 1.940 499 A HA -0.179 4.018 4.320 -0.206 0.000 0.219 499 A C 1.554 179.083 177.584 -0.093 0.000 1.176 499 A CA 1.896 53.515 52.037 -0.697 0.000 0.631 499 A CB -0.950 17.865 19.000 -0.308 0.000 0.814 499 A HN 0.603 nan 8.150 nan 0.000 0.446 500 D N -0.843 119.510 120.400 -0.079 0.000 2.117 500 D HA 0.228 4.745 4.640 -0.206 0.000 0.197 500 D C 1.175 177.449 176.300 -0.043 0.000 0.987 500 D CA 1.692 55.685 54.000 -0.012 0.000 0.829 500 D CB -0.068 40.715 40.800 -0.028 0.000 0.961 500 D HN 0.586 nan 8.370 nan 0.000 0.460 501 G N -1.312 107.421 108.800 -0.111 0.000 2.327 501 G HA2 0.469 4.305 3.960 -0.206 0.000 0.291 501 G HA3 0.469 4.305 3.960 -0.206 0.000 0.291 501 G C -1.836 172.956 174.900 -0.179 0.000 1.290 501 G CA -0.144 44.777 45.100 -0.298 0.000 0.857 501 G HN 0.248 nan 8.290 nan 0.000 0.520 502 A N -0.654 122.056 122.820 -0.184 0.000 2.303 502 A HA 0.931 5.128 4.320 -0.206 0.000 0.320 502 A C 0.043 177.607 177.584 -0.034 0.000 1.192 502 A CA -0.054 51.949 52.037 -0.058 0.000 0.821 502 A CB 1.159 20.142 19.000 -0.029 0.000 1.188 502 A HN 2.310 nan 8.150 nan 0.000 0.492 503 V N -0.118 119.798 119.914 0.004 0.000 3.007 503 V HA 0.595 4.592 4.120 -0.206 0.000 0.311 503 V C -1.081 175.029 176.094 0.027 0.000 1.120 503 V CA -1.060 61.245 62.300 0.008 0.000 0.980 503 V CB 2.080 33.903 31.823 -0.000 0.000 1.033 503 V HN 0.731 nan 8.190 nan 0.000 0.429 504 D N 2.290 122.706 120.400 0.027 0.000 2.351 504 D HA 0.376 4.893 4.640 -0.206 0.000 0.251 504 D C -0.024 176.289 176.300 0.021 0.000 1.137 504 D CA 0.172 54.191 54.000 0.031 0.000 0.879 504 D CB 2.032 42.853 40.800 0.035 0.000 1.181 504 D HN 0.539 nan 8.370 nan 0.000 0.448 505 V N 5.052 124.979 119.914 0.022 0.000 2.614 505 V HA 0.148 4.144 4.120 -0.206 0.000 0.291 505 V C -1.623 174.472 176.094 0.002 0.000 1.049 505 V CA -1.160 61.146 62.300 0.009 0.000 1.038 505 V CB 0.963 32.792 31.823 0.010 0.000 0.980 505 V HN 0.460 nan 8.190 nan 0.000 0.481 506 P HA 0.099 nan 4.420 nan 0.000 0.271 506 P C 0.634 177.915 177.300 -0.031 0.000 1.216 506 P CA -0.163 62.928 63.100 -0.014 0.000 0.776 506 P CB 1.070 32.758 31.700 -0.021 0.000 0.881 507 E N 2.531 122.720 120.200 -0.018 0.000 2.070 507 E HA -0.247 3.979 4.350 -0.206 0.000 0.197 507 E C 1.717 178.234 176.600 -0.138 0.000 1.004 507 E CA 2.295 58.675 56.400 -0.033 0.000 0.805 507 E CB -0.338 29.378 29.700 0.027 0.000 0.744 507 E HN 0.505 nan 8.360 nan 0.000 0.451 508 S N -0.039 115.594 115.700 -0.111 0.000 2.419 508 S HA -0.222 4.125 4.470 -0.206 0.000 0.235 508 S C 2.022 176.515 174.600 -0.178 0.000 1.019 508 S CA 1.244 59.354 58.200 -0.149 0.000 0.982 508 S CB -0.313 62.837 63.200 -0.085 0.000 0.789 508 S HN 0.221 nan 8.310 nan 0.000 0.490 509 R N 1.046 121.464 120.500 -0.136 0.000 2.075 509 R HA 0.296 4.513 4.340 -0.206 0.000 0.226 509 R C 2.080 178.288 176.300 -0.153 0.000 1.114 509 R CA 1.317 57.345 56.100 -0.120 0.000 0.972 509 R CB -0.598 29.656 30.300 -0.077 0.000 0.869 509 R HN 0.533 nan 8.270 nan 0.000 0.437 510 I N 0.266 120.732 120.570 -0.174 0.000 2.353 510 I HA -0.119 3.928 4.170 -0.206 0.000 0.248 510 I C 2.239 178.142 176.117 -0.357 0.000 1.119 510 I CA 1.107 62.306 61.300 -0.168 0.000 1.417 510 I CB -0.259 37.700 38.000 -0.067 0.000 1.078 510 I HN 0.253 nan 8.210 nan 0.000 0.421 511 A N 0.133 122.518 122.820 -0.726 0.000 1.940 511 A HA -0.279 3.917 4.320 -0.206 0.000 0.219 511 A C 2.297 179.609 177.584 -0.454 0.000 1.176 511 A CA 1.976 53.314 52.037 -1.164 0.000 0.631 511 A CB -0.619 17.634 19.000 -1.246 0.000 0.814 511 A HN 0.488 nan 8.150 nan 0.000 0.446 512 E N -0.691 119.333 120.200 -0.293 0.000 2.007 512 E HA -0.197 4.029 4.350 -0.206 0.000 0.194 512 E C 1.893 178.418 176.600 -0.125 0.000 0.999 512 E CA 1.267 57.569 56.400 -0.163 0.000 0.811 512 E CB -0.208 29.413 29.700 -0.131 0.000 0.762 512 E HN 0.352 nan 8.360 nan 0.000 0.450 513 L N 1.062 122.213 121.223 -0.119 0.000 1.997 513 L HA -0.264 3.953 4.340 -0.206 0.000 0.216 513 L C 2.482 179.304 176.870 -0.080 0.000 1.074 513 L CA 2.318 57.106 54.840 -0.086 0.000 0.763 513 L CB -1.319 40.698 42.059 -0.069 0.000 0.890 513 L HN 0.248 nan 8.230 nan 0.000 0.434 514 A N -0.980 121.801 122.820 -0.066 0.000 1.883 514 A HA -0.252 3.945 4.320 -0.206 0.000 0.217 514 A C 2.428 179.998 177.584 -0.024 0.000 1.186 514 A CA 1.938 53.972 52.037 -0.006 0.000 0.624 514 A CB -0.525 18.576 19.000 0.168 0.000 0.822 514 A HN 0.422 nan 8.150 nan 0.000 0.444 515 R N -0.552 119.938 120.500 -0.018 0.000 2.096 515 R HA -0.080 4.137 4.340 -0.206 0.000 0.235 515 R C 2.460 178.732 176.300 -0.047 0.000 1.127 515 R CA 1.144 57.238 56.100 -0.010 0.000 0.968 515 R CB -0.484 29.807 30.300 -0.014 0.000 0.861 515 R HN 0.538 nan 8.270 nan 0.000 0.440 516 A N 1.255 124.035 122.820 -0.066 0.000 1.858 516 A HA -0.172 4.025 4.320 -0.206 0.000 0.216 516 A C 2.147 179.674 177.584 -0.096 0.000 1.190 516 A CA 1.375 53.369 52.037 -0.071 0.000 0.617 516 A CB -0.498 18.460 19.000 -0.070 0.000 0.827 516 A HN 0.177 nan 8.150 nan 0.000 0.443 517 I N -0.182 120.303 120.570 -0.142 0.000 2.226 517 I HA -0.264 3.783 4.170 -0.206 0.000 0.245 517 I C 2.314 178.282 176.117 -0.248 0.000 1.100 517 I CA 1.286 62.454 61.300 -0.220 0.000 1.374 517 I CB -0.284 37.507 38.000 -0.347 0.000 1.057 517 I HN 0.319 nan 8.210 nan 0.000 0.413 518 I N 0.376 120.806 120.570 -0.233 0.000 2.208 518 I HA -0.306 3.741 4.170 -0.206 0.000 0.245 518 I C 2.608 178.687 176.117 -0.064 0.000 1.097 518 I CA 1.520 62.737 61.300 -0.138 0.000 1.363 518 I CB -0.337 37.638 38.000 -0.042 0.000 1.051 518 I HN 0.282 nan 8.210 nan 0.000 0.413 519 E N 0.860 121.027 120.200 -0.056 0.000 2.047 519 E HA -0.235 3.992 4.350 -0.206 0.000 0.191 519 E C 2.259 178.838 176.600 -0.036 0.000 0.987 519 E CA 1.882 58.262 56.400 -0.034 0.000 0.799 519 E CB -0.240 29.441 29.700 -0.031 0.000 0.752 519 E HN 0.258 nan 8.360 nan 0.000 0.449 520 S N -0.306 115.363 115.700 -0.052 0.000 2.399 520 S HA -0.126 4.221 4.470 -0.206 0.000 0.231 520 S C 1.738 176.318 174.600 -0.034 0.000 1.022 520 S CA 0.942 59.116 58.200 -0.044 0.000 0.983 520 S CB -0.268 62.899 63.200 -0.054 0.000 0.803 520 S HN 0.255 nan 8.310 nan 0.000 0.480 521 R N 0.889 121.363 120.500 -0.042 0.000 2.319 521 R HA 0.262 4.478 4.340 -0.206 0.000 0.204 521 R C 0.115 176.419 176.300 0.007 0.000 0.954 521 R CA 0.013 56.107 56.100 -0.010 0.000 1.066 521 R CB 0.055 30.359 30.300 0.006 0.000 0.991 521 R HN 0.299 nan 8.270 nan 0.000 0.486 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.347 4.470 -0.206 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517