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_L 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 SGA 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 0.000 176.117 176.094 0.039 0.000 1.182 -38 V CA 0.000 62.317 62.300 0.029 0.000 1.235 -38 V CB 0.000 31.840 31.823 0.028 0.000 1.184 -37 D N 2.167 122.594 120.400 0.045 0.000 2.408 -37 D HA 0.724 5.364 4.640 -0.000 0.000 0.243 -37 D C -1.061 175.282 176.300 0.072 0.000 1.075 -37 D CA -0.216 53.820 54.000 0.061 0.000 0.832 -37 D CB 1.326 42.159 40.800 0.056 0.000 1.162 -37 D HN 0.505 nan 8.370 nan 0.000 0.515 -36 L N 2.634 123.913 121.223 0.094 0.000 2.322 -36 L HA 0.430 4.769 4.340 -0.000 0.000 0.281 -36 L C 0.182 177.147 176.870 0.159 0.000 1.014 -36 L CA -0.915 53.998 54.840 0.120 0.000 0.815 -36 L CB 2.012 44.134 42.059 0.105 0.000 1.247 -36 L HN 0.338 nan 8.230 nan 0.000 0.421 -35 S N 1.418 117.233 115.700 0.192 0.000 4.183 -35 S HA 0.082 4.552 4.470 -0.000 0.000 0.195 -35 S C 0.291 175.106 174.600 0.358 0.000 1.421 -35 S CA -0.134 58.194 58.200 0.213 0.000 0.920 -35 S CB -0.264 62.967 63.200 0.052 0.000 1.525 -35 S HN 0.566 nan 8.310 nan 0.000 0.447 -34 S N 1.777 117.646 115.700 0.283 0.000 2.498 -34 S HA 0.365 4.835 4.470 -0.000 0.000 0.324 -34 S C 0.609 175.303 174.600 0.156 0.000 1.071 -34 S CA -0.817 57.514 58.200 0.217 0.000 1.113 -34 S CB 0.045 63.319 63.200 0.123 0.000 0.976 -34 S HN 0.499 nan 8.310 nan 0.000 0.462 -33 F N 4.667 124.505 119.950 -0.187 0.000 2.192 -33 F HA -0.053 4.474 4.527 -0.000 0.000 0.301 -33 F C 2.089 177.831 175.800 -0.096 0.000 1.079 -33 F CA 2.099 59.822 58.000 -0.461 0.000 1.303 -33 F CB -0.598 37.991 39.000 -0.686 0.000 1.024 -33 F HN 0.612 nan 8.300 nan 0.000 0.494 -32 T N -0.534 113.910 114.554 -0.184 0.000 2.770 -32 T HA -0.161 4.189 4.350 -0.000 0.000 0.263 -32 T C 1.503 176.096 174.700 -0.178 0.000 1.039 -32 T CA 1.715 63.667 62.100 -0.246 0.000 1.142 -32 T CB -0.382 68.418 68.868 -0.112 0.000 0.868 -32 T HN 0.300 nan 8.240 nan 0.000 0.435 -31 D N -0.153 120.210 120.400 -0.062 0.000 2.123 -31 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 -31 D C 1.642 177.922 176.300 -0.033 0.000 0.992 -31 D CA 0.821 54.803 54.000 -0.030 0.000 0.833 -31 D CB -0.140 40.678 40.800 0.031 0.000 0.954 -31 D HN 0.361 nan 8.370 nan 0.000 0.455 -30 F N 0.193 120.062 119.950 -0.135 0.000 2.134 -30 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 -30 F C 1.794 177.472 175.800 -0.203 0.000 1.097 -30 F CA 0.746 58.674 58.000 -0.120 0.000 1.264 -30 F CB -0.203 38.764 39.000 -0.055 0.000 1.001 -30 F HN -0.023 nan 8.300 nan 0.000 0.479 -29 L N 0.973 122.010 121.223 -0.310 0.000 2.083 -29 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 -29 L C 2.650 179.309 176.870 -0.352 0.000 1.083 -29 L CA 1.685 56.272 54.840 -0.421 0.000 0.752 -29 L CB -1.022 40.708 42.059 -0.548 0.000 0.899 -29 L HN 0.162 nan 8.230 nan 0.000 0.433 -28 R N -0.917 119.420 120.500 -0.271 0.000 2.081 -28 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 -28 R C 2.519 178.692 176.300 -0.211 0.000 1.131 -28 R CA 1.519 57.500 56.100 -0.198 0.000 0.960 -28 R CB -0.195 30.021 30.300 -0.140 0.000 0.856 -28 R HN 0.259 nan 8.270 nan 0.000 0.436 -27 R N -0.412 119.931 120.500 -0.261 0.000 2.075 -27 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 -27 R C 1.793 177.910 176.300 -0.304 0.000 1.126 -27 R CA 1.531 57.480 56.100 -0.251 0.000 0.963 -27 R CB 0.157 30.314 30.300 -0.239 0.000 0.858 -27 R HN 0.240 nan 8.270 nan 0.000 0.435 -26 Q N -1.371 118.138 119.800 -0.485 0.000 2.390 -26 Q HA 0.218 4.558 4.340 -0.000 0.000 0.216 -26 Q C -0.091 175.751 176.000 -0.264 0.000 0.916 -26 Q CA 0.919 56.471 55.803 -0.419 0.000 0.911 -26 Q CB 1.038 29.375 28.738 -0.670 0.000 1.035 -26 Q HN 0.242 nan 8.270 nan 0.000 0.541 -25 A N 1.389 124.046 122.820 -0.272 0.000 3.159 -25 A HA 0.470 4.790 4.320 -0.000 0.000 0.330 -25 A C -2.136 175.363 177.584 -0.143 0.000 1.032 -25 A CA -1.122 50.821 52.037 -0.156 0.000 0.841 -25 A CB 0.673 19.611 19.000 -0.103 0.000 1.093 -25 A HN -0.060 nan 8.150 nan 0.000 0.478 -24 P HA -0.143 nan 4.420 nan 0.000 0.221 -24 P C 1.428 178.687 177.300 -0.068 0.000 1.150 -24 P CA 1.117 64.158 63.100 -0.099 0.000 0.800 -24 P CB 0.335 31.986 31.700 -0.081 0.000 0.787 -23 E N 0.083 120.251 120.200 -0.054 0.000 2.110 -23 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 -23 E C 1.758 178.343 176.600 -0.024 0.000 0.988 -23 E CA 1.142 57.523 56.400 -0.031 0.000 0.804 -23 E CB -1.389 28.299 29.700 -0.021 0.000 0.745 -23 E HN 0.199 nan 8.360 nan 0.000 0.458 -22 L N 0.436 121.639 121.223 -0.032 0.000 2.191 -22 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 -22 L C 1.265 178.119 176.870 -0.027 0.000 1.103 -22 L CA 0.595 55.425 54.840 -0.017 0.000 0.769 -22 L CB -1.322 40.730 42.059 -0.013 0.000 0.908 -22 L HN 0.125 nan 8.230 nan 0.000 0.438 -21 L N 0.330 121.520 121.223 -0.055 0.000 2.473 -21 L HA 0.075 4.415 4.340 -0.000 0.000 0.268 -21 L C -0.599 176.264 176.870 -0.012 0.000 1.215 -21 L CA -0.700 54.108 54.840 -0.053 0.000 0.823 -21 L CB -0.779 41.236 42.059 -0.073 0.000 1.099 -21 L HN -0.080 nan 8.230 nan 0.000 0.483 -20 P HA -0.036 nan 4.420 nan 0.000 0.216 -20 P C -0.119 177.205 177.300 0.040 0.000 1.150 -20 P CA 1.458 64.590 63.100 0.053 0.000 0.837 -20 P CB 0.124 31.895 31.700 0.118 0.000 0.786 -19 A N -2.281 120.554 122.820 0.025 0.000 6.482 -19 A HA 0.136 4.456 4.320 -0.000 0.000 0.246 -19 A C 0.101 177.701 177.584 0.026 0.000 2.334 -19 A CA 0.134 52.181 52.037 0.015 0.000 0.670 -19 A CB -1.868 17.138 19.000 0.010 0.000 1.088 -19 A HN 0.336 nan 8.150 nan 0.000 0.363 -18 S N -0.771 114.938 115.700 0.016 0.000 2.618 -18 S HA 0.810 5.280 4.470 -0.000 0.000 0.277 -18 S C 0.118 174.724 174.600 0.010 0.000 1.138 -18 S CA 0.625 58.835 58.200 0.016 0.000 0.844 -18 S CB 0.775 63.983 63.200 0.014 0.000 1.127 -18 S HN 2.693 nan 8.310 nan 0.000 0.474 -4 L N 3.010 124.305 121.223 0.120 0.000 2.334 -4 L HA 0.509 4.849 4.340 -0.000 0.000 0.277 -4 L C -2.054 174.874 176.870 0.096 0.000 1.075 -4 L CA -1.790 53.107 54.840 0.095 0.000 0.804 -4 L CB 1.020 43.137 42.059 0.097 0.000 1.174 -4 L HN 0.273 nan 8.230 nan 0.000 0.438 -3 P HA 0.073 nan 4.420 nan 0.000 0.265 -3 P C -1.384 175.891 177.300 -0.040 0.000 1.193 -3 P CA 0.408 63.438 63.100 -0.117 0.000 0.765 -3 P CB 0.401 32.067 31.700 -0.056 0.000 0.823 -2 H N 0.554 119.627 119.070 0.005 0.000 2.883 -2 H HA 0.762 5.318 4.556 -0.000 0.000 0.277 -2 H C -0.034 175.296 175.328 0.004 0.000 1.451 -2 H CA -0.710 55.339 56.048 0.002 0.000 1.157 -2 H CB 0.273 30.033 29.762 -0.003 0.000 1.851 -2 H HN 0.751 nan 8.280 nan 0.000 0.566 302 T N 1.374 115.958 114.554 0.051 0.000 2.824 302 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 302 T C -0.645 174.090 174.700 0.057 0.000 0.993 302 T CA -0.085 62.050 62.100 0.059 0.000 0.967 302 T CB 0.675 69.586 68.868 0.073 0.000 0.960 302 T HN 0.507 nan 8.240 nan 0.000 0.441 303 I N 3.308 123.914 120.570 0.060 0.000 2.533 303 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 303 I C -0.230 175.933 176.117 0.077 0.000 1.056 303 I CA -1.229 60.110 61.300 0.064 0.000 1.057 303 I CB 2.046 40.082 38.000 0.060 0.000 1.240 303 I HN 0.411 nan 8.210 nan 0.000 0.423 304 V N 2.584 122.549 119.914 0.085 0.000 3.019 304 V HA 1.050 5.170 4.120 -0.000 0.000 0.317 304 V C -0.412 175.747 176.094 0.110 0.000 1.094 304 V CA -0.620 61.740 62.300 0.100 0.000 1.000 304 V CB 1.833 33.717 31.823 0.101 0.000 1.060 304 V HN 0.877 nan 8.190 nan 0.000 0.443 305 A N 3.006 125.901 122.820 0.126 0.000 2.540 305 A HA 0.873 5.193 4.320 -0.000 0.000 0.297 305 A C -1.257 176.421 177.584 0.157 0.000 1.056 305 A CA -0.444 51.675 52.037 0.136 0.000 0.700 305 A CB 1.464 20.539 19.000 0.126 0.000 1.280 305 A HN 2.167 nan 8.150 nan 0.000 0.398 306 L N -1.142 120.192 121.223 0.184 0.000 2.415 306 L HA 0.814 5.154 4.340 -0.000 0.000 0.256 306 L C -0.682 176.337 176.870 0.248 0.000 1.010 306 L CA -0.892 54.081 54.840 0.222 0.000 0.826 306 L CB 1.472 43.705 42.059 0.290 0.000 1.405 306 L HN 0.488 nan 8.230 nan 0.000 0.410 307 K N 1.050 121.609 120.400 0.264 0.000 2.185 307 K HA 0.630 4.950 4.320 -0.000 0.000 0.269 307 K C -1.531 175.259 176.600 0.316 0.000 0.987 307 K CA -0.554 55.856 56.287 0.205 0.000 0.865 307 K CB 1.495 34.076 32.500 0.136 0.000 1.090 307 K HN 0.723 nan 8.250 nan 0.000 0.450 308 Y N -0.126 120.273 120.300 0.165 0.000 2.570 308 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 308 Y C -2.989 172.965 175.900 0.090 0.000 1.014 308 Y CA -3.765 54.400 58.100 0.108 0.000 1.063 308 Y CB 0.628 39.133 38.460 0.076 0.000 1.272 308 Y HN 0.392 nan 8.280 nan 0.000 0.477 309 P HA 0.179 nan 4.420 nan 0.000 0.263 309 P C 0.662 177.992 177.300 0.051 0.000 1.195 309 P CA 2.086 65.248 63.100 0.103 0.000 0.762 309 P CB 0.711 32.493 31.700 0.136 0.000 0.799 310 G N 1.972 110.758 108.800 -0.024 0.000 2.155 310 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.257 310 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.257 310 G C 0.399 175.138 174.900 -0.268 0.000 0.983 310 G CA -0.115 44.981 45.100 -0.006 0.000 0.676 310 G HN 0.960 nan 8.290 nan 0.000 0.528 311 G N -2.525 105.817 108.800 -0.764 0.000 2.608 311 G HA2 0.715 4.675 3.960 -0.000 0.000 0.291 311 G HA3 0.715 4.675 3.960 -0.000 0.000 0.291 311 G C -1.601 172.752 174.900 -0.912 0.000 1.425 311 G CA 0.213 44.604 45.100 -1.181 0.000 0.787 311 G HN 1.353 nan 8.290 nan 0.000 0.484 312 V N -0.685 119.042 119.914 -0.312 0.000 2.971 312 V HA 0.823 4.943 4.120 -0.000 0.000 0.309 312 V C -1.095 175.125 176.094 0.209 0.000 1.130 312 V CA -0.667 61.641 62.300 0.013 0.000 0.964 312 V CB 1.968 33.826 31.823 0.058 0.000 1.029 312 V HN 1.321 nan 8.190 nan 0.000 0.427 313 V N 7.144 127.213 119.914 0.257 0.000 2.876 313 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 313 V C -0.832 175.361 176.094 0.165 0.000 1.085 313 V CA -0.539 61.895 62.300 0.222 0.000 0.945 313 V CB 1.990 33.950 31.823 0.229 0.000 1.017 313 V HN 1.044 nan 8.190 nan 0.000 0.428 314 M N 5.904 125.583 119.600 0.131 0.000 2.386 314 M HA 0.898 5.378 4.480 -0.000 0.000 0.293 314 M C -1.283 175.069 176.300 0.086 0.000 1.120 314 M CA -0.286 55.082 55.300 0.112 0.000 0.909 314 M CB 1.950 34.618 32.600 0.114 0.000 1.661 314 M HN 1.043 nan 8.290 nan 0.000 0.452 315 A N 2.714 125.582 122.820 0.079 0.000 2.539 315 A HA 0.979 5.299 4.320 -0.000 0.000 0.296 315 A C -0.940 176.677 177.584 0.055 0.000 1.073 315 A CA -0.366 51.707 52.037 0.061 0.000 0.700 315 A CB 1.926 20.968 19.000 0.069 0.000 1.296 315 A HN 1.042 nan 8.150 nan 0.000 0.405 316 G N 0.599 109.421 108.800 0.038 0.000 2.659 316 G HA2 0.584 4.544 3.960 -0.000 0.000 0.296 316 G HA3 0.584 4.544 3.960 -0.000 0.000 0.296 316 G C -1.009 173.910 174.900 0.032 0.000 1.369 316 G CA -0.224 44.895 45.100 0.032 0.000 0.937 316 G HN 0.912 nan 8.290 nan 0.000 0.485 317 D N -0.428 119.992 120.400 0.034 0.000 2.414 317 D HA 0.214 4.854 4.640 -0.000 0.000 0.251 317 D C 0.047 176.354 176.300 0.013 0.000 1.252 317 D CA -0.539 53.479 54.000 0.029 0.000 0.999 317 D CB 1.422 42.238 40.800 0.027 0.000 1.093 317 D HN 0.250 nan 8.370 nan 0.000 0.515 318 R N -0.623 119.880 120.500 0.004 0.000 2.437 318 R HA 0.143 4.482 4.340 -0.000 0.000 0.257 318 R C 0.765 177.059 176.300 -0.010 0.000 0.927 318 R CA -0.408 55.689 56.100 -0.005 0.000 1.078 318 R CB -0.032 30.263 30.300 -0.009 0.000 1.161 318 R HN 0.484 nan 8.270 nan 0.000 0.529 319 R N 0.733 121.226 120.500 -0.011 0.000 2.531 319 R HA 0.300 4.640 4.340 -0.000 0.000 0.273 319 R C -0.721 175.568 176.300 -0.017 0.000 1.070 319 R CA 0.090 56.178 56.100 -0.019 0.000 1.112 319 R CB 0.993 31.279 30.300 -0.023 0.000 1.049 319 R HN -0.108 nan 8.270 nan 0.000 0.508 320 S N 1.258 116.938 115.700 -0.033 0.000 2.619 320 S HA 0.410 4.880 4.470 -0.000 0.000 0.280 320 S C -1.355 173.188 174.600 -0.094 0.000 1.150 320 S CA -0.611 57.557 58.200 -0.054 0.000 0.978 320 S CB 1.385 64.563 63.200 -0.038 0.000 1.041 320 S HN 0.733 nan 8.310 nan 0.000 0.485 321 T N 1.948 116.402 114.554 -0.167 0.000 2.907 321 T HA 0.631 4.981 4.350 -0.000 0.000 0.292 321 T C -1.004 173.488 174.700 -0.346 0.000 1.043 321 T CA -0.825 61.160 62.100 -0.193 0.000 1.003 321 T CB 1.704 70.494 68.868 -0.129 0.000 1.084 321 T HN 0.527 nan 8.240 nan 0.000 0.483 322 Q N 1.189 120.862 119.800 -0.212 0.000 2.464 322 Q HA 0.506 4.846 4.340 -0.000 0.000 0.256 322 Q C 0.767 176.723 176.000 -0.074 0.000 1.020 322 Q CA -0.214 55.483 55.803 -0.177 0.000 0.716 322 Q CB 1.132 29.814 28.738 -0.094 0.000 1.230 322 Q HN 1.299 nan 8.270 nan 0.000 0.494 323 G N 2.929 111.714 108.800 -0.026 0.000 2.543 323 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.286 323 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.286 323 G C 0.530 175.432 174.900 0.003 0.000 1.153 323 G CA 0.255 45.369 45.100 0.024 0.000 0.968 323 G HN 0.571 nan 8.290 nan 0.000 0.544 324 N N 0.695 119.393 118.700 -0.003 0.000 2.356 324 N HA 0.190 4.930 4.740 -0.000 0.000 0.178 324 N C 1.114 176.611 175.510 -0.021 0.000 1.075 324 N CA 0.359 53.404 53.050 -0.008 0.000 0.889 324 N CB -0.002 38.483 38.487 -0.003 0.000 0.999 324 N HN 0.544 nan 8.380 nan 0.000 0.464 325 M N 0.987 120.571 119.600 -0.028 0.000 2.217 325 M HA 0.215 4.695 4.480 -0.000 0.000 0.354 325 M C 0.160 176.432 176.300 -0.047 0.000 1.225 325 M CA 0.035 55.315 55.300 -0.033 0.000 1.137 325 M CB 1.391 33.973 32.600 -0.029 0.000 1.576 325 M HN -0.173 nan 8.290 nan 0.000 0.461 326 I N 2.390 122.936 120.570 -0.041 0.000 2.379 326 I HA -0.010 4.160 4.170 -0.000 0.000 0.290 326 I C 1.072 177.163 176.117 -0.044 0.000 1.063 326 I CA 0.089 61.361 61.300 -0.046 0.000 1.351 326 I CB 1.003 38.980 38.000 -0.038 0.000 1.410 326 I HN 0.870 nan 8.210 nan 0.000 0.505 327 S N 3.707 119.374 115.700 -0.054 0.000 2.483 327 S HA 0.251 4.721 4.470 -0.000 0.000 0.221 327 S C 0.729 175.310 174.600 -0.032 0.000 1.030 327 S CA -0.025 58.148 58.200 -0.045 0.000 0.925 327 S CB 0.547 63.713 63.200 -0.058 0.000 0.795 327 S HN 0.671 nan 8.310 nan 0.000 0.511 328 G N 0.955 109.735 108.800 -0.034 0.000 2.667 328 G HA2 0.593 4.553 3.960 -0.000 0.000 0.298 328 G HA3 0.593 4.553 3.960 -0.000 0.000 0.298 328 G C -0.226 174.660 174.900 -0.023 0.000 1.377 328 G CA -1.116 43.971 45.100 -0.021 0.000 0.964 328 G HN 0.265 nan 8.290 nan 0.000 0.493 329 R N 0.015 120.503 120.500 -0.020 0.000 2.531 329 R HA 0.247 4.587 4.340 -0.000 0.000 0.316 329 R C 0.031 176.318 176.300 -0.023 0.000 0.955 329 R CA 0.096 56.179 56.100 -0.027 0.000 1.120 329 R CB 0.694 30.972 30.300 -0.036 0.000 1.361 329 R HN 0.473 nan 8.270 nan 0.000 0.534 330 D N 0.420 120.815 120.400 -0.008 0.000 2.500 330 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 330 D C 0.313 176.620 176.300 0.012 0.000 1.159 330 D CA -0.243 53.758 54.000 0.002 0.000 0.828 330 D CB 0.201 41.007 40.800 0.010 0.000 1.039 330 D HN -0.098 nan 8.370 nan 0.000 0.512 331 V N 1.720 121.640 119.914 0.011 0.000 2.678 331 V HA -0.124 3.995 4.120 -0.000 0.000 0.304 331 V C 0.855 176.950 176.094 0.002 0.000 1.086 331 V CA 0.462 62.774 62.300 0.020 0.000 1.246 331 V CB -0.348 31.486 31.823 0.019 0.000 0.861 331 V HN 0.198 nan 8.190 nan 0.000 0.491 332 R N 4.494 124.992 120.500 -0.003 0.000 2.312 332 R HA 0.411 4.751 4.340 -0.000 0.000 0.311 332 R C 0.448 176.630 176.300 -0.197 0.000 1.004 332 R CA -0.552 55.476 56.100 -0.120 0.000 0.902 332 R CB 0.728 30.932 30.300 -0.160 0.000 1.073 332 R HN 0.723 nan 8.270 nan 0.000 0.457 333 K N 2.259 122.523 120.400 -0.227 0.000 2.440 333 K HA 0.194 4.514 4.320 -0.000 0.000 0.207 333 K C -0.696 175.792 176.600 -0.187 0.000 1.112 333 K CA -0.090 56.116 56.287 -0.136 0.000 1.036 333 K CB 1.614 34.099 32.500 -0.025 0.000 0.935 333 K HN 0.235 nan 8.250 nan 0.000 0.564 334 V N 2.160 121.873 119.914 -0.335 0.000 2.384 334 V HA 0.354 4.473 4.120 -0.000 0.000 0.287 334 V C -1.218 174.643 176.094 -0.387 0.000 1.020 334 V CA -0.729 61.444 62.300 -0.211 0.000 0.850 334 V CB 0.575 32.345 31.823 -0.089 0.000 0.987 334 V HN 0.051 nan 8.190 nan 0.000 0.436 335 Y N 3.670 124.022 120.300 0.087 0.000 2.425 335 Y HA 0.565 5.115 4.550 -0.000 0.000 0.344 335 Y C 0.232 176.189 175.900 0.095 0.000 0.969 335 Y CA -1.044 57.107 58.100 0.085 0.000 1.052 335 Y CB 1.852 40.365 38.460 0.089 0.000 1.215 335 Y HN 0.470 nan 8.280 nan 0.000 0.451 336 I N 2.987 123.711 120.570 0.257 0.000 2.517 336 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 336 I C 0.914 177.134 176.117 0.172 0.000 1.106 336 I CA 0.414 61.816 61.300 0.170 0.000 1.402 336 I CB 0.911 38.975 38.000 0.107 0.000 1.399 336 I HN 0.837 nan 8.210 nan 0.000 0.535 337 T N 0.234 114.893 114.554 0.174 0.000 3.014 337 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 337 T C 0.056 174.793 174.700 0.061 0.000 1.060 337 T CA -0.092 62.097 62.100 0.147 0.000 1.040 337 T CB -0.030 68.999 68.868 0.269 0.000 0.971 337 T HN 0.742 nan 8.240 nan 0.000 0.497 338 D N -0.620 119.821 120.400 0.069 0.000 2.738 338 D HA 0.102 4.742 4.640 -0.000 0.000 0.308 338 D C -0.487 175.827 176.300 0.022 0.000 1.311 338 D CA -0.646 53.377 54.000 0.040 0.000 0.799 338 D CB 0.119 40.945 40.800 0.042 0.000 1.332 338 D HN -0.163 nan 8.370 nan 0.000 0.441 339 D N -1.038 119.353 120.400 -0.015 0.000 2.265 339 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 339 D C 0.254 176.270 176.300 -0.474 0.000 0.977 339 D CA 1.377 55.250 54.000 -0.212 0.000 0.871 339 D CB 0.254 40.920 40.800 -0.223 0.000 0.925 339 D HN 0.339 nan 8.370 nan 0.000 0.485 340 Y N -0.344 120.015 120.300 0.099 0.000 2.682 340 Y HA 0.143 4.692 4.550 -0.000 0.000 0.251 340 Y C 0.429 176.435 175.900 0.177 0.000 1.172 340 Y CA -0.359 57.819 58.100 0.130 0.000 1.186 340 Y CB 0.928 39.472 38.460 0.140 0.000 1.216 340 Y HN -0.190 nan 8.280 nan 0.000 0.540 341 T N -1.863 112.837 114.554 0.242 0.000 2.889 341 T HA 0.903 5.253 4.350 -0.000 0.000 0.315 341 T C -0.979 173.858 174.700 0.228 0.000 1.291 341 T CA -0.710 61.559 62.100 0.282 0.000 1.028 341 T CB 1.975 71.058 68.868 0.358 0.000 1.235 341 T HN 0.085 nan 8.240 nan 0.000 0.491 342 A N 1.564 124.528 122.820 0.240 0.000 2.498 342 A HA 0.962 5.282 4.320 -0.000 0.000 0.298 342 A C -0.034 177.686 177.584 0.227 0.000 1.075 342 A CA -0.692 51.475 52.037 0.217 0.000 0.714 342 A CB 1.704 20.804 19.000 0.167 0.000 1.299 342 A HN 1.681 nan 8.150 nan 0.000 0.407 343 T N -1.056 113.633 114.554 0.224 0.000 2.876 343 T HA 0.753 5.103 4.350 -0.000 0.000 0.289 343 T C -0.055 174.741 174.700 0.160 0.000 1.014 343 T CA -0.089 62.119 62.100 0.180 0.000 0.986 343 T CB 1.720 70.671 68.868 0.138 0.000 1.021 343 T HN 1.593 nan 8.240 nan 0.000 0.458 344 G N 2.306 111.179 108.800 0.122 0.000 2.478 344 G HA2 0.669 4.629 3.960 -0.000 0.000 0.317 344 G HA3 0.669 4.629 3.960 -0.000 0.000 0.317 344 G C -0.879 174.068 174.900 0.079 0.000 1.259 344 G CA -0.933 44.221 45.100 0.090 0.000 0.933 344 G HN 0.904 nan 8.290 nan 0.000 0.478 345 I N 1.665 122.277 120.570 0.070 0.000 2.465 345 I HA 0.595 4.764 4.170 -0.000 0.000 0.291 345 I C 0.268 176.399 176.117 0.023 0.000 1.014 345 I CA -0.896 60.425 61.300 0.034 0.000 1.093 345 I CB 2.216 40.232 38.000 0.026 0.000 1.267 345 I HN 0.553 nan 8.210 nan 0.000 0.431 346 A N 4.232 127.055 122.820 0.005 0.000 2.340 346 A HA 1.003 5.323 4.320 -0.000 0.000 0.331 346 A C 0.189 177.766 177.584 -0.013 0.000 1.140 346 A CA 0.145 52.190 52.037 0.012 0.000 0.801 346 A CB 1.510 20.524 19.000 0.023 0.000 1.234 346 A HN 1.061 nan 8.150 nan 0.000 0.469 347 G N -0.315 108.492 108.800 0.011 0.000 2.217 347 G HA2 0.240 4.200 3.960 -0.000 0.000 0.173 347 G HA3 0.240 4.200 3.960 -0.000 0.000 0.173 347 G C -0.238 174.690 174.900 0.047 0.000 1.324 347 G CA -0.109 44.989 45.100 -0.004 0.000 1.225 347 G HN 1.195 nan 8.290 nan 0.000 0.494 348 T N 1.882 116.448 114.554 0.019 0.000 2.870 348 T HA 0.507 4.857 4.350 -0.000 0.000 0.300 348 T C 1.689 176.419 174.700 0.049 0.000 0.989 348 T CA 0.909 63.047 62.100 0.064 0.000 1.139 348 T CB 1.419 70.306 68.868 0.032 0.000 0.920 348 T HN 1.508 nan 8.240 nan 0.000 0.537 349 A N 3.413 126.273 122.820 0.067 0.000 1.877 349 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 349 A C 2.519 180.143 177.584 0.066 0.000 1.186 349 A CA 1.609 53.683 52.037 0.061 0.000 0.620 349 A CB -1.070 17.960 19.000 0.051 0.000 0.822 349 A HN 0.929 nan 8.150 nan 0.000 0.443 350 A N -0.558 122.298 122.820 0.060 0.000 1.877 350 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 350 A C 2.236 179.869 177.584 0.081 0.000 1.186 350 A CA 1.864 53.940 52.037 0.066 0.000 0.620 350 A CB -1.014 18.020 19.000 0.056 0.000 0.822 350 A HN 0.418 nan 8.150 nan 0.000 0.443 351 V N -0.094 119.859 119.914 0.065 0.000 2.343 351 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 351 V C 3.046 179.189 176.094 0.081 0.000 1.051 351 V CA 1.932 64.278 62.300 0.077 0.000 1.036 351 V CB -1.284 30.536 31.823 -0.005 0.000 0.654 351 V HN 0.622 nan 8.190 nan 0.000 0.451 352 A N -0.310 122.525 122.820 0.026 0.000 1.902 352 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 352 A C 2.486 180.167 177.584 0.163 0.000 1.181 352 A CA 2.073 54.137 52.037 0.045 0.000 0.623 352 A CB -0.808 18.214 19.000 0.037 0.000 0.818 352 A HN 0.376 nan 8.150 nan 0.000 0.443 353 V N 0.025 120.032 119.914 0.155 0.000 2.343 353 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 353 V C 2.317 178.482 176.094 0.119 0.000 1.051 353 V CA 2.767 65.162 62.300 0.157 0.000 1.036 353 V CB -0.612 31.291 31.823 0.133 0.000 0.654 353 V HN 0.557 nan 8.190 nan 0.000 0.451 354 E N -0.152 120.136 120.200 0.147 0.000 2.110 354 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 354 E C 1.933 178.635 176.600 0.170 0.000 0.988 354 E CA 1.431 57.912 56.400 0.135 0.000 0.804 354 E CB -0.615 29.170 29.700 0.142 0.000 0.745 354 E HN 0.689 nan 8.360 nan 0.000 0.458 355 F N 1.148 121.112 119.950 0.024 0.000 2.134 355 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 355 F C 2.322 178.147 175.800 0.042 0.000 1.097 355 F CA 1.200 59.210 58.000 0.016 0.000 1.264 355 F CB -0.618 38.371 39.000 -0.018 0.000 1.001 355 F HN 0.016 nan 8.300 nan 0.000 0.479 356 A N -0.448 122.514 122.820 0.236 0.000 1.902 356 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 356 A C 2.328 179.947 177.584 0.057 0.000 1.181 356 A CA 1.729 53.862 52.037 0.161 0.000 0.623 356 A CB -0.714 18.386 19.000 0.166 0.000 0.818 356 A HN 0.321 nan 8.150 nan 0.000 0.443 357 R N -1.083 119.408 120.500 -0.014 0.000 2.075 357 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 357 R C 2.082 178.387 176.300 0.009 0.000 1.126 357 R CA 1.493 57.566 56.100 -0.045 0.000 0.963 357 R CB -0.384 29.880 30.300 -0.060 0.000 0.858 357 R HN 0.452 nan 8.270 nan 0.000 0.435 358 L N -0.106 121.141 121.223 0.040 0.000 2.017 358 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 358 L C 1.998 178.922 176.870 0.090 0.000 1.073 358 L CA 1.797 56.676 54.840 0.064 0.000 0.745 358 L CB -0.825 41.222 42.059 -0.019 0.000 0.894 358 L HN 0.209 nan 8.230 nan 0.000 0.432 359 Y N 0.139 120.396 120.300 -0.073 0.000 2.224 359 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 359 Y C 2.321 178.205 175.900 -0.026 0.000 1.146 359 Y CA 1.488 59.551 58.100 -0.061 0.000 1.182 359 Y CB -0.577 37.853 38.460 -0.049 0.000 0.983 359 Y HN 0.273 nan 8.280 nan 0.000 0.524 360 A N -1.077 121.753 122.820 0.016 0.000 1.930 360 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 360 A C 2.361 179.867 177.584 -0.131 0.000 1.175 360 A CA 1.696 53.678 52.037 -0.091 0.000 0.627 360 A CB -1.169 17.818 19.000 -0.022 0.000 0.815 360 A HN 0.302 nan 8.150 nan 0.000 0.443 361 V N 0.017 119.860 119.914 -0.118 0.000 2.358 361 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 361 V C 2.559 178.551 176.094 -0.169 0.000 1.047 361 V CA 2.369 64.545 62.300 -0.206 0.000 1.035 361 V CB -0.610 31.003 31.823 -0.349 0.000 0.658 361 V HN 0.795 nan 8.190 nan 0.000 0.452 362 E N 0.134 120.290 120.200 -0.073 0.000 2.097 362 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 362 E C 1.966 178.536 176.600 -0.049 0.000 1.000 362 E CA 1.661 58.058 56.400 -0.005 0.000 0.804 362 E CB -0.273 29.433 29.700 0.011 0.000 0.740 362 E HN 0.358 nan 8.360 nan 0.000 0.454 363 L N 0.977 122.075 121.223 -0.208 0.000 2.056 363 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 363 L C 2.376 179.227 176.870 -0.031 0.000 1.078 363 L CA 2.087 56.813 54.840 -0.190 0.000 0.749 363 L CB -0.728 41.124 42.059 -0.344 0.000 0.901 363 L HN 0.300 nan 8.230 nan 0.000 0.433 364 E N -1.970 118.206 120.200 -0.040 0.000 2.285 364 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 364 E C 2.073 178.694 176.600 0.035 0.000 0.997 364 E CA 0.547 56.942 56.400 -0.009 0.000 0.845 364 E CB 0.077 29.750 29.700 -0.046 0.000 0.782 364 E HN 0.603 nan 8.360 nan 0.000 0.491 365 H N -0.996 118.029 119.070 -0.074 0.000 2.357 365 H HA -0.169 4.387 4.556 -0.000 0.000 0.301 365 H C 1.770 177.108 175.328 0.016 0.000 1.082 365 H CA 2.040 58.049 56.048 -0.065 0.000 1.342 365 H CB -0.199 29.523 29.762 -0.066 0.000 1.389 365 H HN 0.257 nan 8.280 nan 0.000 0.511 366 Y N 1.025 121.370 120.300 0.075 0.000 2.242 366 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 366 Y C 2.581 178.456 175.900 -0.043 0.000 1.137 366 Y CA 1.898 60.004 58.100 0.010 0.000 1.181 366 Y CB -0.060 38.412 38.460 0.020 0.000 0.989 366 Y HN 0.394 nan 8.280 nan 0.000 0.527 367 E N 0.165 120.451 120.200 0.143 0.000 2.072 367 E HA -0.213 4.136 4.350 -0.000 0.000 0.191 367 E C 1.979 178.541 176.600 -0.064 0.000 0.985 367 E CA 1.317 57.751 56.400 0.057 0.000 0.801 367 E CB -0.017 29.727 29.700 0.073 0.000 0.750 367 E HN 0.480 nan 8.360 nan 0.000 0.452 368 K N 0.125 120.468 120.400 -0.096 0.000 2.097 368 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 368 K C 2.259 178.738 176.600 -0.201 0.000 1.050 368 K CA 0.894 57.098 56.287 -0.137 0.000 0.938 368 K CB -0.012 32.398 32.500 -0.148 0.000 0.718 368 K HN 0.211 nan 8.250 nan 0.000 0.442 369 L N 0.845 121.897 121.223 -0.285 0.000 2.109 369 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 369 L C 1.684 178.379 176.870 -0.293 0.000 1.086 369 L CA 0.983 55.639 54.840 -0.306 0.000 0.760 369 L CB -0.054 41.786 42.059 -0.365 0.000 0.910 369 L HN 0.127 nan 8.230 nan 0.000 0.437 370 E N -0.407 119.567 120.200 -0.377 0.000 2.498 370 E HA 0.126 4.476 4.350 -0.000 0.000 0.203 370 E C 1.452 177.935 176.600 -0.195 0.000 1.013 370 E CA 0.674 56.862 56.400 -0.353 0.000 0.927 370 E CB 0.775 30.090 29.700 -0.643 0.000 1.012 370 E HN 0.403 nan 8.360 nan 0.000 0.482 371 G N 1.374 110.088 108.800 -0.143 0.000 2.196 371 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.268 371 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.268 371 G C 0.242 175.128 174.900 -0.024 0.000 0.975 371 G CA 0.847 45.904 45.100 -0.071 0.000 0.648 371 G HN 0.308 nan 8.290 nan 0.000 0.538 372 V N 1.133 121.044 119.914 -0.005 0.000 2.932 372 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 372 V C -2.258 173.935 176.094 0.165 0.000 1.147 372 V CA -1.506 60.836 62.300 0.070 0.000 0.951 372 V CB 2.706 34.568 31.823 0.065 0.000 1.031 372 V HN 0.091 nan 8.190 nan 0.000 0.426 373 P HA 0.189 nan 4.420 nan 0.000 0.272 373 P C -0.615 176.795 177.300 0.183 0.000 1.223 373 P CA -0.350 62.864 63.100 0.190 0.000 0.784 373 P CB 0.775 32.568 31.700 0.155 0.000 0.923 374 L N 2.319 123.580 121.223 0.063 0.000 2.483 374 L HA 0.106 4.446 4.340 -0.000 0.000 0.275 374 L C 1.452 178.314 176.870 -0.013 0.000 1.220 374 L CA 0.654 55.416 54.840 -0.130 0.000 0.833 374 L CB -0.453 41.413 42.059 -0.322 0.000 1.102 374 L HN 0.572 nan 8.230 nan 0.000 0.490 375 T N -0.222 114.315 114.554 -0.028 0.000 2.813 375 T HA 0.046 4.396 4.350 -0.000 0.000 0.297 375 T C 1.206 175.931 174.700 0.041 0.000 1.036 375 T CA -0.163 61.969 62.100 0.054 0.000 1.044 375 T CB 0.180 69.057 68.868 0.016 0.000 0.993 375 T HN 0.393 nan 8.240 nan 0.000 0.535 376 F N 1.678 121.632 119.950 0.006 0.000 2.095 376 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 376 F C 2.653 178.416 175.800 -0.062 0.000 1.104 376 F CA 1.812 59.805 58.000 -0.013 0.000 1.232 376 F CB -1.124 37.866 39.000 -0.016 0.000 0.987 376 F HN 0.753 nan 8.300 nan 0.000 0.475 377 A N -0.004 122.740 122.820 -0.128 0.000 1.978 377 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 377 A C 2.466 179.857 177.584 -0.322 0.000 1.170 377 A CA 1.719 53.595 52.037 -0.268 0.000 0.636 377 A CB -1.773 17.147 19.000 -0.133 0.000 0.810 377 A HN 0.522 nan 8.150 nan 0.000 0.448 378 G N -0.548 108.108 108.800 -0.239 0.000 2.421 378 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 378 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 378 G C 1.643 176.384 174.900 -0.264 0.000 1.143 378 G CA 0.884 45.839 45.100 -0.241 0.000 0.784 378 G HN 0.574 nan 8.290 nan 0.000 0.541 379 K N -0.023 120.201 120.400 -0.293 0.000 2.057 379 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 379 K C 2.382 178.888 176.600 -0.157 0.000 1.049 379 K CA 0.860 57.019 56.287 -0.214 0.000 0.931 379 K CB -0.235 32.121 32.500 -0.241 0.000 0.714 379 K HN 0.304 nan 8.250 nan 0.000 0.440 380 I N 1.626 121.958 120.570 -0.398 0.000 2.127 380 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 380 I C 2.382 178.347 176.117 -0.253 0.000 1.075 380 I CA 1.085 62.190 61.300 -0.325 0.000 1.334 380 I CB -0.384 37.232 38.000 -0.640 0.000 1.040 380 I HN 0.265 nan 8.210 nan 0.000 0.405 381 N N 0.721 119.208 118.700 -0.356 0.000 2.205 381 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 381 N C 1.998 177.454 175.510 -0.090 0.000 1.015 381 N CA 1.368 54.279 53.050 -0.233 0.000 0.862 381 N CB -0.045 38.319 38.487 -0.205 0.000 0.986 381 N HN 0.208 nan 8.380 nan 0.000 0.429 382 R N 0.518 120.975 120.500 -0.073 0.000 2.090 382 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 382 R C 2.134 178.446 176.300 0.021 0.000 1.110 382 R CA 0.560 56.656 56.100 -0.007 0.000 0.973 382 R CB -0.635 29.669 30.300 0.007 0.000 0.869 382 R HN 0.127 nan 8.270 nan 0.000 0.440 383 L N 0.343 121.563 121.223 -0.005 0.000 2.046 383 L HA 0.033 4.372 4.340 -0.000 0.000 0.208 383 L C 2.048 178.720 176.870 -0.330 0.000 1.077 383 L CA 2.191 56.840 54.840 -0.319 0.000 0.747 383 L CB -1.041 40.602 42.059 -0.693 0.000 0.896 383 L HN 0.259 nan 8.230 nan 0.000 0.432 384 A N -0.431 122.308 122.820 -0.135 0.000 1.940 384 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 384 A C 2.278 179.910 177.584 0.080 0.000 1.176 384 A CA 2.255 54.363 52.037 0.118 0.000 0.631 384 A CB -0.874 18.369 19.000 0.405 0.000 0.814 384 A HN 0.524 nan 8.150 nan 0.000 0.446 385 I N -0.928 119.664 120.570 0.036 0.000 2.286 385 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 385 I C 2.712 178.835 176.117 0.011 0.000 1.104 385 I CA 1.249 62.569 61.300 0.035 0.000 1.397 385 I CB -0.243 37.769 38.000 0.019 0.000 1.072 385 I HN 0.328 nan 8.210 nan 0.000 0.417 386 M N -0.419 119.158 119.600 -0.039 0.000 2.117 386 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 386 M C 2.394 178.752 176.300 0.097 0.000 1.065 386 M CA 1.552 56.801 55.300 -0.085 0.000 1.114 386 M CB -0.420 32.013 32.600 -0.278 0.000 1.361 386 M HN 0.100 nan 8.290 nan 0.000 0.408 387 V N 0.186 120.177 119.914 0.129 0.000 2.223 387 V HA -0.290 3.829 4.120 -0.000 0.000 0.244 387 V C 2.464 178.637 176.094 0.131 0.000 1.045 387 V CA 1.963 64.370 62.300 0.179 0.000 1.000 387 V CB -0.836 31.012 31.823 0.041 0.000 0.635 387 V HN 0.484 nan 8.190 nan 0.000 0.445 388 R N 0.507 121.071 120.500 0.106 0.000 2.133 388 R HA -0.190 4.150 4.340 -0.000 0.000 0.247 388 R C 1.939 178.282 176.300 0.072 0.000 1.151 388 R CA 1.867 58.021 56.100 0.090 0.000 0.971 388 R CB -0.776 29.580 30.300 0.095 0.000 0.866 388 R HN 0.579 nan 8.270 nan 0.000 0.447 389 G N -0.530 108.311 108.800 0.069 0.000 3.061 389 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.208 389 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.208 389 G C 0.742 175.683 174.900 0.068 0.000 1.175 389 G CA 0.133 45.263 45.100 0.051 0.000 0.812 389 G HN 0.381 nan 8.290 nan 0.000 0.523 390 N N -0.626 118.132 118.700 0.096 0.000 2.159 390 N HA 0.071 4.811 4.740 -0.000 0.000 0.217 390 N C 1.715 177.255 175.510 0.051 0.000 1.223 390 N CA -0.362 52.748 53.050 0.100 0.000 0.896 390 N CB 0.111 38.709 38.487 0.184 0.000 1.064 390 N HN 0.068 nan 8.380 nan 0.000 0.518 391 L N 1.044 122.292 121.223 0.042 0.000 2.021 391 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 391 L C 2.026 178.905 176.870 0.014 0.000 1.074 391 L CA 2.270 57.124 54.840 0.023 0.000 0.760 391 L CB -1.101 40.974 42.059 0.026 0.000 0.889 391 L HN 0.214 nan 8.230 nan 0.000 0.433 392 A N -0.523 122.307 122.820 0.017 0.000 1.859 392 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 392 A C 2.484 180.073 177.584 0.007 0.000 1.198 392 A CA 2.580 54.623 52.037 0.010 0.000 0.629 392 A CB -1.462 17.545 19.000 0.011 0.000 0.830 392 A HN 0.630 nan 8.150 nan 0.000 0.446 393 A N -0.358 122.470 122.820 0.014 0.000 1.917 393 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 393 A C 2.466 180.049 177.584 -0.002 0.000 1.182 393 A CA 2.428 54.472 52.037 0.011 0.000 0.633 393 A CB -1.048 17.968 19.000 0.026 0.000 0.819 393 A HN 1.256 nan 8.150 nan 0.000 0.448 394 A N -1.456 121.359 122.820 -0.008 0.000 2.067 394 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 394 A C 2.041 179.609 177.584 -0.026 0.000 1.158 394 A CA 1.613 53.634 52.037 -0.027 0.000 0.661 394 A CB -0.395 18.586 19.000 -0.033 0.000 0.801 394 A HN 0.442 nan 8.150 nan 0.000 0.452 395 M N -0.655 118.936 119.600 -0.016 0.000 2.419 395 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 395 M C 1.300 177.590 176.300 -0.018 0.000 1.082 395 M CA 1.028 56.318 55.300 -0.016 0.000 1.119 395 M CB -0.770 31.824 32.600 -0.009 0.000 1.398 395 M HN 0.506 nan 8.290 nan 0.000 0.453 396 Q N -0.571 119.220 119.800 -0.014 0.000 2.222 396 Q HA 0.271 4.611 4.340 -0.000 0.000 0.206 396 Q C 1.062 177.051 176.000 -0.017 0.000 0.877 396 Q CA 0.327 56.123 55.803 -0.012 0.000 0.958 396 Q CB 0.449 29.184 28.738 -0.005 0.000 1.075 396 Q HN 0.679 nan 8.270 nan 0.000 0.483 397 G N 0.919 109.701 108.800 -0.031 0.000 2.258 397 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.233 397 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.233 397 G C 0.397 175.274 174.900 -0.040 0.000 1.006 397 G CA -0.369 44.705 45.100 -0.044 0.000 0.620 397 G HN 0.354 nan 8.290 nan 0.000 0.511 398 L N 1.684 122.893 121.223 -0.023 0.000 2.650 398 L HA 0.438 4.778 4.340 -0.000 0.000 0.239 398 L C 0.942 177.781 176.870 -0.051 0.000 1.412 398 L CA -0.493 54.335 54.840 -0.019 0.000 1.219 398 L CB -0.158 41.903 42.059 0.002 0.000 1.534 398 L HN 0.365 nan 8.230 nan 0.000 0.430 399 L N 1.464 122.645 121.223 -0.071 0.000 2.417 399 L HA 0.570 4.909 4.340 -0.000 0.000 0.268 399 L C 0.214 176.990 176.870 -0.156 0.000 1.158 399 L CA 0.262 55.041 54.840 -0.103 0.000 0.819 399 L CB 1.128 43.134 42.059 -0.089 0.000 1.112 399 L HN 0.253 nan 8.230 nan 0.000 0.458 400 A N 5.509 128.184 122.820 -0.241 0.000 2.679 400 A HA 0.533 4.853 4.320 -0.000 0.000 0.288 400 A C -1.548 175.860 177.584 -0.294 0.000 1.160 400 A CA -0.380 51.442 52.037 -0.358 0.000 0.763 400 A CB 0.431 18.953 19.000 -0.796 0.000 1.270 400 A HN 0.552 nan 8.150 nan 0.000 0.417 401 L N 5.244 126.377 121.223 -0.150 0.000 2.264 401 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 401 L C -2.148 174.707 176.870 -0.026 0.000 1.039 401 L CA -1.515 53.286 54.840 -0.065 0.000 0.829 401 L CB 1.349 43.397 42.059 -0.017 0.000 1.211 401 L HN 0.458 nan 8.230 nan 0.000 0.427 402 P HA 0.286 nan 4.420 nan 0.000 0.284 402 P C -1.413 176.007 177.300 0.201 0.000 1.258 402 P CA -0.714 62.406 63.100 0.034 0.000 0.824 402 P CB 2.260 33.899 31.700 -0.100 0.000 1.038 403 L N 2.905 124.231 121.223 0.171 0.000 2.362 403 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 403 L C -1.230 175.771 176.870 0.218 0.000 0.998 403 L CA -0.904 54.062 54.840 0.211 0.000 0.820 403 L CB 1.514 43.657 42.059 0.141 0.000 1.270 403 L HN 0.214 nan 8.230 nan 0.000 0.415 404 L N 4.950 126.344 121.223 0.286 0.000 2.341 404 L HA 0.945 5.284 4.340 -0.000 0.000 0.278 404 L C -0.815 176.225 176.870 0.283 0.000 1.005 404 L CA -0.096 54.915 54.840 0.285 0.000 0.818 404 L CB 1.623 43.895 42.059 0.355 0.000 1.259 404 L HN 0.755 nan 8.230 nan 0.000 0.418 405 A N 3.235 126.217 122.820 0.269 0.000 2.355 405 A HA 0.958 5.278 4.320 -0.000 0.000 0.317 405 A C -0.370 177.383 177.584 0.282 0.000 1.094 405 A CA 0.111 52.293 52.037 0.241 0.000 0.764 405 A CB 1.383 20.493 19.000 0.183 0.000 1.230 405 A HN 0.997 nan 8.150 nan 0.000 0.448 406 G N -0.402 108.534 108.800 0.226 0.000 2.677 406 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 406 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 406 G C -2.087 172.816 174.900 0.004 0.000 1.435 406 G CA -0.429 44.793 45.100 0.203 0.000 0.826 406 G HN 0.890 nan 8.290 nan 0.000 0.491 407 Y N 0.964 121.239 120.300 -0.041 0.000 2.341 407 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 407 Y C -0.946 174.818 175.900 -0.227 0.000 0.965 407 Y CA -0.915 57.114 58.100 -0.119 0.000 1.108 407 Y CB 2.214 40.701 38.460 0.046 0.000 1.180 407 Y HN 0.442 nan 8.280 nan 0.000 0.458 408 D N 6.397 126.334 120.400 -0.771 0.000 2.359 408 D HA 0.145 4.785 4.640 -0.000 0.000 0.230 408 D C 1.238 177.154 176.300 -0.640 0.000 1.118 408 D CA -0.247 53.401 54.000 -0.587 0.000 0.844 408 D CB 0.711 41.213 40.800 -0.497 0.000 1.059 408 D HN 0.691 nan 8.370 nan 0.000 0.493 409 I N 1.415 121.637 120.570 -0.580 0.000 2.286 409 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 409 I C 0.864 176.726 176.117 -0.426 0.000 1.115 409 I CA 1.092 62.066 61.300 -0.544 0.000 1.392 409 I CB -0.504 37.047 38.000 -0.748 0.000 1.065 409 I HN 0.344 nan 8.210 nan 0.000 0.418 410 H N 1.770 120.742 119.070 -0.163 0.000 2.547 410 H HA 0.455 5.011 4.556 -0.000 0.000 0.266 410 H C 1.257 176.516 175.328 -0.115 0.000 0.988 410 H CA 0.056 56.042 56.048 -0.104 0.000 1.147 410 H CB -0.078 29.646 29.762 -0.063 0.000 1.365 410 H HN 0.461 nan 8.280 nan 0.000 0.589 411 A N 0.945 123.691 122.820 -0.123 0.000 2.498 411 A HA 0.067 4.387 4.320 -0.000 0.000 0.239 411 A C 1.607 179.131 177.584 -0.101 0.000 1.068 411 A CA 0.236 52.185 52.037 -0.145 0.000 0.766 411 A CB 0.250 19.076 19.000 -0.290 0.000 1.003 411 A HN 0.512 nan 8.150 nan 0.000 0.497 412 S N 1.009 116.670 115.700 -0.065 0.000 2.368 412 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 412 S C 0.506 175.080 174.600 -0.043 0.000 1.030 412 S CA 1.369 59.546 58.200 -0.039 0.000 0.999 412 S CB -0.272 62.913 63.200 -0.025 0.000 0.844 412 S HN 0.813 nan 8.310 nan 0.000 0.459 413 D N 1.969 122.332 120.400 -0.061 0.000 2.308 413 D HA 0.391 5.030 4.640 -0.000 0.000 0.242 413 D C -1.669 174.598 176.300 -0.056 0.000 1.059 413 D CA -2.608 51.366 54.000 -0.043 0.000 0.830 413 D CB 1.943 42.725 40.800 -0.030 0.000 1.161 413 D HN -0.063 nan 8.370 nan 0.000 0.494 414 P HA -0.164 nan 4.420 nan 0.000 0.216 414 P C 1.062 178.430 177.300 0.114 0.000 1.153 414 P CA 1.036 64.183 63.100 0.080 0.000 0.848 414 P CB 0.505 32.265 31.700 0.099 0.000 0.787 415 Q N 0.510 120.345 119.800 0.059 0.000 2.124 415 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 415 Q C 2.035 178.048 176.000 0.022 0.000 0.977 415 Q CA 1.878 57.713 55.803 0.053 0.000 0.850 415 Q CB -0.906 27.855 28.738 0.039 0.000 0.901 415 Q HN 0.408 nan 8.270 nan 0.000 0.429 416 S N -0.515 115.173 115.700 -0.021 0.000 2.634 416 S HA 0.379 4.848 4.470 -0.000 0.000 0.221 416 S C 1.654 176.167 174.600 -0.145 0.000 0.952 416 S CA 0.289 58.456 58.200 -0.055 0.000 0.930 416 S CB 0.355 63.529 63.200 -0.044 0.000 0.780 416 S HN 0.305 nan 8.310 nan 0.000 0.498 417 A N 2.090 124.774 122.820 -0.225 0.000 1.933 417 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 417 A C 1.570 178.831 177.584 -0.537 0.000 1.175 417 A CA 0.909 52.578 52.037 -0.614 0.000 0.628 417 A CB -1.337 16.740 19.000 -1.539 0.000 0.814 417 A HN 0.643 nan 8.150 nan 0.000 0.444 418 G N -0.000 108.676 108.800 -0.206 0.000 2.432 418 G HA2 0.419 4.378 3.960 -0.000 0.000 0.239 418 G HA3 0.419 4.378 3.960 -0.000 0.000 0.239 418 G C -0.070 174.729 174.900 -0.168 0.000 1.291 418 G CA -0.400 44.636 45.100 -0.105 0.000 0.863 418 G HN 0.357 nan 8.290 nan 0.000 0.560 419 R N 1.182 121.573 120.500 -0.182 0.000 2.686 419 R HA 0.516 4.856 4.340 -0.000 0.000 0.286 419 R C -0.906 175.413 176.300 0.032 0.000 0.969 419 R CA -0.754 55.254 56.100 -0.154 0.000 0.898 419 R CB 2.295 32.297 30.300 -0.497 0.000 1.183 419 R HN 0.464 nan 8.270 nan 0.000 0.456 420 I N 1.908 122.526 120.570 0.079 0.000 2.499 420 I HA 0.404 4.573 4.170 -0.000 0.000 0.288 420 I C -0.705 175.486 176.117 0.123 0.000 1.048 420 I CA -1.036 60.333 61.300 0.115 0.000 1.062 420 I CB 2.474 40.513 38.000 0.066 0.000 1.238 420 I HN 0.102 nan 8.210 nan 0.000 0.426 421 V N 4.352 124.358 119.914 0.154 0.000 2.638 421 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 421 V C -0.196 175.887 176.094 -0.018 0.000 1.052 421 V CA -0.555 61.786 62.300 0.068 0.000 0.885 421 V CB 2.059 33.948 31.823 0.110 0.000 0.999 421 V HN 0.848 nan 8.190 nan 0.000 0.424 422 S N 3.387 118.987 115.700 -0.168 0.000 2.578 422 S HA 0.890 5.360 4.470 -0.000 0.000 0.301 422 S C -1.111 173.256 174.600 -0.390 0.000 1.091 422 S CA -0.651 57.482 58.200 -0.112 0.000 1.032 422 S CB 1.804 64.977 63.200 -0.044 0.000 1.064 422 S HN 0.350 nan 8.310 nan 0.000 0.508 423 F N 1.111 121.101 119.950 0.067 0.000 2.529 423 F HA 0.425 4.952 4.527 -0.000 0.000 0.320 423 F C 0.142 175.956 175.800 0.024 0.000 1.118 423 F CA -0.793 57.250 58.000 0.072 0.000 0.915 423 F CB 1.708 40.752 39.000 0.074 0.000 1.161 423 F HN 0.744 nan 8.300 nan 0.000 0.445 424 D N 1.385 121.867 120.400 0.136 0.000 2.387 424 D HA 0.401 5.041 4.640 -0.000 0.000 0.251 424 D C 0.933 177.290 176.300 0.095 0.000 1.141 424 D CA -0.562 53.481 54.000 0.071 0.000 0.987 424 D CB 1.059 41.865 40.800 0.011 0.000 1.116 424 D HN 0.542 nan 8.370 nan 0.000 0.491 425 A N 0.346 123.195 122.820 0.047 0.000 2.131 425 A HA 0.089 4.409 4.320 -0.000 0.000 0.220 425 A C 1.913 179.527 177.584 0.050 0.000 1.158 425 A CA 1.627 53.686 52.037 0.036 0.000 0.665 425 A CB -1.013 17.990 19.000 0.006 0.000 0.795 425 A HN 0.697 nan 8.150 nan 0.000 0.460 426 A N -2.238 120.616 122.820 0.057 0.000 2.275 426 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 426 A C 1.702 179.347 177.584 0.101 0.000 1.201 426 A CA 1.051 53.124 52.037 0.059 0.000 0.843 426 A CB -0.626 18.395 19.000 0.034 0.000 0.873 426 A HN 1.751 nan 8.150 nan 0.000 0.492 427 G N -1.444 107.451 108.800 0.159 0.000 2.213 427 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.236 427 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.236 427 G C 0.820 175.917 174.900 0.328 0.000 0.991 427 G CA 0.097 45.355 45.100 0.262 0.000 0.629 427 G HN 1.492 nan 8.290 nan 0.000 0.517 428 G N 1.009 109.898 108.800 0.149 0.000 2.305 428 G HA2 0.402 4.362 3.960 -0.000 0.000 0.243 428 G HA3 0.402 4.362 3.960 -0.000 0.000 0.243 428 G C 0.591 175.462 174.900 -0.049 0.000 1.288 428 G CA 0.627 45.717 45.100 -0.017 0.000 0.901 428 G HN 1.047 nan 8.290 nan 0.000 0.516 429 W N 2.065 123.281 121.300 -0.140 0.000 2.706 429 W HA 0.682 5.342 4.660 -0.000 0.000 0.346 429 W C -0.888 175.443 176.519 -0.312 0.000 1.071 429 W CA -1.742 55.330 57.345 -0.456 0.000 1.206 429 W CB 1.349 30.463 29.460 -0.576 0.000 1.413 429 W HN 0.468 nan 8.180 nan 0.000 0.542 430 N N 1.095 119.652 118.700 -0.238 0.000 2.287 430 N HA 0.482 5.222 4.740 -0.000 0.000 0.289 430 N C -2.073 173.434 175.510 -0.006 0.000 1.066 430 N CA -0.579 52.357 53.050 -0.191 0.000 0.841 430 N CB 2.149 40.507 38.487 -0.214 0.000 1.599 430 N HN 0.451 nan 8.380 nan 0.000 0.476 431 I N 2.459 123.078 120.570 0.081 0.000 2.312 431 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 431 I C 0.105 176.231 176.117 0.015 0.000 1.008 431 I CA -0.752 60.615 61.300 0.112 0.000 1.226 431 I CB 0.963 39.083 38.000 0.200 0.000 1.371 431 I HN 0.366 nan 8.210 nan 0.000 0.468 432 E N 6.505 126.693 120.200 -0.020 0.000 2.392 432 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 432 E C 0.302 176.860 176.600 -0.070 0.000 1.024 432 E CA 0.119 56.471 56.400 -0.080 0.000 0.903 432 E CB 1.003 30.626 29.700 -0.129 0.000 0.963 432 E HN 0.475 nan 8.360 nan 0.000 0.432 433 E N 1.305 121.450 120.200 -0.092 0.000 2.539 433 E HA 0.003 4.353 4.350 -0.000 0.000 0.215 433 E C 0.790 177.334 176.600 -0.093 0.000 0.965 433 E CA -0.030 56.332 56.400 -0.063 0.000 1.019 433 E CB 0.492 30.166 29.700 -0.044 0.000 1.059 433 E HN 0.359 nan 8.360 nan 0.000 0.496 434 E N 0.344 120.429 120.200 -0.191 0.000 2.208 434 E HA -0.053 4.296 4.350 -0.000 0.000 0.193 434 E C 1.417 177.816 176.600 -0.336 0.000 0.988 434 E CA 1.128 57.355 56.400 -0.288 0.000 0.828 434 E CB 0.258 29.661 29.700 -0.495 0.000 0.763 434 E HN 0.416 nan 8.360 nan 0.000 0.478 435 G N -0.121 108.498 108.800 -0.301 0.000 2.253 435 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.209 435 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.209 435 G C 0.011 174.762 174.900 -0.248 0.000 0.997 435 G CA 0.124 45.099 45.100 -0.208 0.000 0.640 435 G HN 0.274 nan 8.290 nan 0.000 0.496 436 Y N -1.406 118.714 120.300 -0.300 0.000 2.638 436 Y HA 0.884 5.434 4.550 -0.000 0.000 0.335 436 Y C -0.686 175.149 175.900 -0.109 0.000 1.155 436 Y CA -1.212 56.766 58.100 -0.203 0.000 1.046 436 Y CB 1.169 39.455 38.460 -0.291 0.000 1.303 436 Y HN 0.436 nan 8.280 nan 0.000 0.460 437 Q N 1.437 121.286 119.800 0.082 0.000 2.633 437 Q HA 0.872 5.212 4.340 -0.000 0.000 0.289 437 Q C -2.089 173.973 176.000 0.103 0.000 0.940 437 Q CA -0.129 55.697 55.803 0.039 0.000 0.785 437 Q CB 2.451 31.182 28.738 -0.013 0.000 1.467 437 Q HN 1.424 nan 8.270 nan 0.000 0.401 438 A N 0.524 123.390 122.820 0.076 0.000 2.606 438 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 438 A C -1.391 176.224 177.584 0.051 0.000 1.082 438 A CA 0.001 52.084 52.037 0.076 0.000 0.685 438 A CB 1.248 20.300 19.000 0.086 0.000 1.284 438 A HN 1.425 nan 8.150 nan 0.000 0.408 439 V N -1.948 117.997 119.914 0.052 0.000 3.114 439 V HA 1.027 5.147 4.120 -0.000 0.000 0.308 439 V C 0.176 176.292 176.094 0.036 0.000 1.168 439 V CA 0.045 62.368 62.300 0.038 0.000 1.015 439 V CB 0.959 32.811 31.823 0.048 0.000 1.050 439 V HN 2.964 nan 8.190 nan 0.000 0.433 440 G N 1.793 110.607 108.800 0.024 0.000 2.462 440 G HA2 0.157 4.117 3.960 -0.000 0.000 0.685 440 G HA3 0.157 4.117 3.960 -0.000 0.000 0.685 440 G C 0.493 175.409 174.900 0.028 0.000 1.295 440 G CA 0.351 45.469 45.100 0.030 0.000 0.941 440 G HN 2.286 nan 8.290 nan 0.000 0.554 441 S N -1.210 114.517 115.700 0.046 0.000 2.419 441 S HA 0.144 4.614 4.470 -0.000 0.000 0.233 441 S C 2.073 176.722 174.600 0.082 0.000 1.016 441 S CA 1.989 60.222 58.200 0.055 0.000 0.974 441 S CB 0.023 63.270 63.200 0.078 0.000 0.786 441 S HN 2.114 nan 8.310 nan 0.000 0.492 442 G N 1.170 110.036 108.800 0.111 0.000 3.337 442 G HA2 0.241 4.201 3.960 -0.000 0.000 0.246 442 G HA3 0.241 4.201 3.960 -0.000 0.000 0.246 442 G C 1.206 176.176 174.900 0.116 0.000 1.131 442 G CA 0.320 45.548 45.100 0.213 0.000 0.773 442 G HN 0.619 nan 8.290 nan 0.000 0.544 443 S N 0.281 115.995 115.700 0.022 0.000 2.400 443 S HA -0.091 4.379 4.470 -0.000 0.000 0.232 443 S C 2.155 176.718 174.600 -0.062 0.000 1.025 443 S CA 0.756 58.958 58.200 0.003 0.000 0.993 443 S CB -0.186 63.013 63.200 -0.002 0.000 0.808 443 S HN 0.110 nan 8.310 nan 0.000 0.478 444 L N 0.267 121.354 121.223 -0.226 0.000 2.093 444 L HA 0.202 4.542 4.340 -0.000 0.000 0.208 444 L C 2.167 178.888 176.870 -0.248 0.000 1.085 444 L CA 1.413 56.071 54.840 -0.303 0.000 0.755 444 L CB -1.011 40.743 42.059 -0.508 0.000 0.904 444 L HN 0.264 nan 8.230 nan 0.000 0.435 445 F N -0.659 119.303 119.950 0.020 0.000 2.146 445 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 445 F C 2.489 178.302 175.800 0.020 0.000 1.096 445 F CA 0.966 58.976 58.000 0.015 0.000 1.275 445 F CB -1.448 37.555 39.000 0.004 0.000 1.008 445 F HN 0.065 nan 8.300 nan 0.000 0.480 446 A N -0.194 122.744 122.820 0.196 0.000 1.902 446 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 446 A C 2.267 179.900 177.584 0.082 0.000 1.181 446 A CA 1.697 53.809 52.037 0.126 0.000 0.623 446 A CB -0.690 18.378 19.000 0.113 0.000 0.818 446 A HN 0.320 nan 8.150 nan 0.000 0.443 447 K N -0.411 120.040 120.400 0.084 0.000 2.097 447 K HA -0.054 4.265 4.320 -0.000 0.000 0.205 447 K C 2.311 178.960 176.600 0.082 0.000 1.050 447 K CA 1.346 57.706 56.287 0.122 0.000 0.938 447 K CB -0.117 32.461 32.500 0.131 0.000 0.718 447 K HN 0.435 nan 8.250 nan 0.000 0.442 448 S N 0.052 115.792 115.700 0.066 0.000 2.402 448 S HA -0.115 4.354 4.470 -0.000 0.000 0.229 448 S C 1.894 176.514 174.600 0.034 0.000 1.021 448 S CA 1.217 59.452 58.200 0.060 0.000 0.974 448 S CB -0.098 63.148 63.200 0.077 0.000 0.800 448 S HN 0.329 nan 8.310 nan 0.000 0.484 449 S N 1.420 117.143 115.700 0.039 0.000 2.355 449 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 449 S C 1.928 176.490 174.600 -0.064 0.000 1.031 449 S CA 1.092 59.304 58.200 0.019 0.000 0.993 449 S CB -0.326 62.906 63.200 0.054 0.000 0.859 449 S HN 0.443 nan 8.310 nan 0.000 0.453 450 M N 1.009 120.508 119.600 -0.169 0.000 2.159 450 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 450 M C 2.324 178.301 176.300 -0.538 0.000 1.063 450 M CA 1.498 56.550 55.300 -0.414 0.000 1.110 450 M CB -0.371 31.795 32.600 -0.723 0.000 1.374 450 M HN 0.329 nan 8.290 nan 0.000 0.411 451 K N 0.431 120.595 120.400 -0.393 0.000 2.160 451 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 451 K C 1.815 178.403 176.600 -0.020 0.000 1.047 451 K CA 1.239 57.452 56.287 -0.123 0.000 0.930 451 K CB 0.194 32.735 32.500 0.068 0.000 0.720 451 K HN 0.136 nan 8.250 nan 0.000 0.450 452 K N 0.297 120.682 120.400 -0.025 0.000 2.128 452 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 452 K C 2.014 178.624 176.600 0.016 0.000 1.050 452 K CA 0.695 56.990 56.287 0.013 0.000 0.966 452 K CB -0.005 32.505 32.500 0.017 0.000 0.759 452 K HN 0.212 nan 8.250 nan 0.000 0.454 453 L N 0.115 121.335 121.223 -0.004 0.000 2.478 453 L HA -0.063 4.276 4.340 -0.000 0.000 0.223 453 L C 2.191 179.090 176.870 0.050 0.000 1.140 453 L CA 0.370 55.217 54.840 0.011 0.000 0.842 453 L CB -0.420 41.640 42.059 0.002 0.000 0.953 453 L HN 0.040 nan 8.230 nan 0.000 0.452 454 Y N 1.725 121.960 120.300 -0.108 0.000 2.165 454 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 454 Y C 2.937 178.844 175.900 0.011 0.000 1.155 454 Y CA 1.331 59.397 58.100 -0.057 0.000 1.164 454 Y CB -0.405 38.027 38.460 -0.046 0.000 0.978 454 Y HN 0.296 nan 8.280 nan 0.000 0.513 455 S N -0.603 115.069 115.700 -0.046 0.000 2.465 455 S HA -0.259 4.210 4.470 -0.000 0.000 0.241 455 S C 1.565 176.089 174.600 -0.128 0.000 1.000 455 S CA 1.474 59.610 58.200 -0.108 0.000 0.964 455 S CB -0.582 62.608 63.200 -0.018 0.000 0.763 455 S HN 0.680 nan 8.310 nan 0.000 0.512 456 Q N 0.513 120.253 119.800 -0.100 0.000 2.444 456 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 456 Q C -0.427 175.510 176.000 -0.105 0.000 0.948 456 Q CA 0.077 55.832 55.803 -0.080 0.000 0.946 456 Q CB 0.193 28.904 28.738 -0.046 0.000 1.027 456 Q HN 0.411 nan 8.270 nan 0.000 0.513 457 V N 1.725 121.528 119.914 -0.184 0.000 2.408 457 V HA 0.061 4.181 4.120 -0.000 0.000 0.267 457 V C 0.955 176.970 176.094 -0.132 0.000 1.047 457 V CA 0.510 62.719 62.300 -0.152 0.000 0.937 457 V CB 1.044 32.773 31.823 -0.157 0.000 0.999 457 V HN 0.331 nan 8.190 nan 0.000 0.472 458 T N -0.195 114.315 114.554 -0.073 0.000 3.016 458 T HA 0.319 4.669 4.350 -0.000 0.000 0.271 458 T C -0.023 174.673 174.700 -0.007 0.000 0.968 458 T CA 0.284 62.361 62.100 -0.038 0.000 0.891 458 T CB 0.064 68.908 68.868 -0.041 0.000 1.149 458 T HN 0.760 nan 8.240 nan 0.000 0.524 459 D N -1.562 118.801 120.400 -0.061 0.000 2.710 459 D HA 0.469 5.108 4.640 -0.000 0.000 0.276 459 D C 1.280 177.286 176.300 -0.491 0.000 1.267 459 D CA -0.502 53.416 54.000 -0.137 0.000 0.772 459 D CB 0.355 41.093 40.800 -0.104 0.000 1.299 459 D HN -0.078 nan 8.370 nan 0.000 0.421 460 G N -0.375 107.870 108.800 -0.926 0.000 2.503 460 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.221 460 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.221 460 G C 0.869 175.473 174.900 -0.494 0.000 1.131 460 G CA 1.274 45.661 45.100 -1.188 0.000 0.756 460 G HN 0.605 nan 8.290 nan 0.000 0.572 461 D N 0.293 120.517 120.400 -0.293 0.000 2.123 461 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 461 D C 3.000 179.219 176.300 -0.135 0.000 0.976 461 D CA 1.473 55.370 54.000 -0.172 0.000 0.831 461 D CB -0.100 40.627 40.800 -0.122 0.000 0.974 461 D HN 0.484 nan 8.370 nan 0.000 0.469 462 S N 0.105 115.726 115.700 -0.133 0.000 2.383 462 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 462 S C 2.231 176.792 174.600 -0.065 0.000 1.026 462 S CA 1.221 59.369 58.200 -0.088 0.000 0.981 462 S CB -0.694 62.459 63.200 -0.078 0.000 0.818 462 S HN 0.206 nan 8.310 nan 0.000 0.472 463 G N 1.730 110.477 108.800 -0.088 0.000 2.408 463 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.217 463 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.217 463 G C 1.355 176.263 174.900 0.013 0.000 1.150 463 G CA 0.877 45.981 45.100 0.007 0.000 0.776 463 G HN 0.490 nan 8.290 nan 0.000 0.542 464 L N 0.166 121.359 121.223 -0.051 0.000 2.291 464 L HA 0.231 4.571 4.340 -0.000 0.000 0.214 464 L C 2.523 179.387 176.870 -0.010 0.000 1.120 464 L CA 1.392 56.220 54.840 -0.019 0.000 0.799 464 L CB -0.331 41.698 42.059 -0.050 0.000 0.925 464 L HN 0.156 nan 8.230 nan 0.000 0.446 465 R N -1.163 119.322 120.500 -0.025 0.000 2.055 465 R HA -0.058 4.281 4.340 -0.000 0.000 0.226 465 R C 2.119 178.420 176.300 0.002 0.000 1.135 465 R CA 1.525 57.612 56.100 -0.022 0.000 0.959 465 R CB -0.324 29.954 30.300 -0.037 0.000 0.854 465 R HN 0.297 nan 8.270 nan 0.000 0.431 466 V N 1.378 121.300 119.914 0.014 0.000 2.453 466 V HA -0.281 3.838 4.120 -0.000 0.000 0.252 466 V C 2.407 178.532 176.094 0.052 0.000 1.068 466 V CA 2.005 64.325 62.300 0.034 0.000 1.070 466 V CB -0.616 31.243 31.823 0.060 0.000 0.664 466 V HN 0.513 nan 8.190 nan 0.000 0.461 467 A N -0.553 122.306 122.820 0.065 0.000 1.897 467 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 467 A C 2.298 179.927 177.584 0.076 0.000 1.181 467 A CA 1.799 53.882 52.037 0.078 0.000 0.620 467 A CB -0.530 18.523 19.000 0.089 0.000 0.821 467 A HN 0.351 nan 8.150 nan 0.000 0.443 468 V N -0.019 119.934 119.914 0.064 0.000 2.759 468 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 468 V C 2.340 178.495 176.094 0.101 0.000 1.080 468 V CA 2.040 64.388 62.300 0.079 0.000 1.101 468 V CB -0.553 31.303 31.823 0.054 0.000 0.698 468 V HN 0.705 nan 8.190 nan 0.000 0.477 469 E N 0.246 120.491 120.200 0.073 0.000 2.112 469 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 469 E C 2.306 178.993 176.600 0.145 0.000 0.979 469 E CA 0.975 57.431 56.400 0.092 0.000 0.814 469 E CB -0.132 29.589 29.700 0.036 0.000 0.762 469 E HN 0.562 nan 8.360 nan 0.000 0.460 470 A N 0.702 123.583 122.820 0.101 0.000 1.972 470 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 470 A C 1.988 179.643 177.584 0.118 0.000 1.169 470 A CA 0.859 52.953 52.037 0.095 0.000 0.635 470 A CB -0.335 18.701 19.000 0.060 0.000 0.810 470 A HN 0.264 nan 8.150 nan 0.000 0.446 471 L N -2.098 119.200 121.223 0.125 0.000 2.240 471 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 471 L C 2.140 179.087 176.870 0.129 0.000 1.106 471 L CA 1.356 56.267 54.840 0.118 0.000 0.793 471 L CB -0.896 41.231 42.059 0.114 0.000 0.927 471 L HN 0.584 nan 8.230 nan 0.000 0.446 472 Y N 0.222 120.544 120.300 0.036 0.000 2.184 472 Y HA -0.208 4.341 4.550 -0.000 0.000 0.290 472 Y C 2.268 178.172 175.900 0.007 0.000 1.129 472 Y CA 1.705 59.818 58.100 0.022 0.000 1.144 472 Y CB -0.085 38.388 38.460 0.023 0.000 0.995 472 Y HN 0.215 nan 8.280 nan 0.000 0.513 473 D N 0.040 120.502 120.400 0.104 0.000 2.182 473 D HA -0.171 4.468 4.640 -0.000 0.000 0.201 473 D C 2.159 178.427 176.300 -0.052 0.000 0.986 473 D CA 1.362 55.369 54.000 0.011 0.000 0.847 473 D CB -0.381 40.477 40.800 0.096 0.000 0.942 473 D HN 0.496 nan 8.370 nan 0.000 0.467 474 A N 0.774 123.609 122.820 0.026 0.000 1.929 474 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 474 A C 2.259 179.810 177.584 -0.056 0.000 1.176 474 A CA 1.583 53.665 52.037 0.075 0.000 0.628 474 A CB -0.420 18.668 19.000 0.146 0.000 0.816 474 A HN 0.209 nan 8.150 nan 0.000 0.444 475 A N -0.462 122.292 122.820 -0.111 0.000 2.066 475 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 475 A C 1.750 179.187 177.584 -0.246 0.000 1.157 475 A CA 1.786 53.730 52.037 -0.155 0.000 0.670 475 A CB -0.438 18.464 19.000 -0.163 0.000 0.804 475 A HN 0.443 nan 8.150 nan 0.000 0.453 476 D N 0.049 120.249 120.400 -0.333 0.000 2.149 476 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 476 D C 0.760 176.859 176.300 -0.334 0.000 0.972 476 D CA 1.216 55.009 54.000 -0.345 0.000 0.835 476 D CB -0.012 40.577 40.800 -0.352 0.000 0.966 476 D HN 0.399 nan 8.370 nan 0.000 0.476 477 D N -0.667 119.445 120.400 -0.480 0.000 2.398 477 D HA 0.052 4.692 4.640 -0.000 0.000 0.210 477 D C -0.348 175.642 176.300 -0.516 0.000 1.094 477 D CA 0.071 53.648 54.000 -0.704 0.000 0.839 477 D CB 0.650 40.541 40.800 -1.515 0.000 0.963 477 D HN 0.190 nan 8.370 nan 0.000 0.506 478 D N -0.191 120.058 120.400 -0.252 0.000 2.620 478 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 478 D C 1.040 177.319 176.300 -0.034 0.000 1.207 478 D CA -0.526 53.457 54.000 -0.028 0.000 0.884 478 D CB 1.576 42.467 40.800 0.151 0.000 1.262 478 D HN -0.208 nan 8.370 nan 0.000 0.552 479 S N 2.326 118.014 115.700 -0.020 0.000 2.507 479 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 479 S C 1.774 176.369 174.600 -0.009 0.000 0.988 479 S CA 0.546 58.731 58.200 -0.025 0.000 0.944 479 S CB -0.032 63.156 63.200 -0.020 0.000 0.762 479 S HN 0.463 nan 8.310 nan 0.000 0.526 480 A N 0.966 123.797 122.820 0.019 0.000 2.123 480 A HA 0.271 4.591 4.320 -0.000 0.000 0.214 480 A C 1.077 178.672 177.584 0.019 0.000 1.152 480 A CA 0.430 52.482 52.037 0.026 0.000 0.728 480 A CB -0.301 18.738 19.000 0.065 0.000 0.814 480 A HN 0.430 nan 8.150 nan 0.000 0.464 481 T N 0.830 115.392 114.554 0.015 0.000 2.749 481 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 481 T C 0.307 174.994 174.700 -0.022 0.000 0.970 481 T CA 0.045 62.150 62.100 0.009 0.000 0.980 481 T CB 1.389 70.272 68.868 0.025 0.000 0.924 481 T HN 0.326 nan 8.240 nan 0.000 0.456 482 G N 1.834 110.620 108.800 -0.023 0.000 2.356 482 G HA2 0.578 4.537 3.960 -0.000 0.000 0.298 482 G HA3 0.578 4.537 3.960 -0.000 0.000 0.298 482 G C 0.368 175.244 174.900 -0.040 0.000 1.145 482 G CA -0.614 44.461 45.100 -0.042 0.000 0.850 482 G HN 0.844 nan 8.290 nan 0.000 0.487 483 G N 1.104 109.867 108.800 -0.061 0.000 2.532 483 G HA2 0.670 4.630 3.960 -0.000 0.000 0.291 483 G HA3 0.670 4.630 3.960 -0.000 0.000 0.291 483 G C -2.193 172.695 174.900 -0.020 0.000 1.349 483 G CA -1.138 43.943 45.100 -0.031 0.000 1.038 483 G HN 0.577 nan 8.290 nan 0.000 0.518 484 P HA 0.080 nan 4.420 nan 0.000 0.261 484 P C -0.971 176.196 177.300 -0.223 0.000 1.203 484 P CA 0.043 63.084 63.100 -0.098 0.000 0.767 484 P CB 0.879 32.654 31.700 0.126 0.000 0.785 485 D N 3.888 124.048 120.400 -0.399 0.000 2.422 485 D HA 0.054 4.694 4.640 -0.000 0.000 0.227 485 D C 0.880 176.961 176.300 -0.365 0.000 1.190 485 D CA -0.382 53.439 54.000 -0.299 0.000 0.905 485 D CB 0.438 41.093 40.800 -0.242 0.000 1.034 485 D HN 0.016 nan 8.370 nan 0.000 0.507 486 L N 3.965 125.075 121.223 -0.189 0.000 2.291 486 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 486 L C 2.346 179.191 176.870 -0.041 0.000 1.120 486 L CA 0.615 55.407 54.840 -0.079 0.000 0.799 486 L CB -0.293 41.781 42.059 0.024 0.000 0.925 486 L HN 0.337 nan 8.230 nan 0.000 0.446 487 V N -0.819 119.061 119.914 -0.056 0.000 2.379 487 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 487 V C 2.398 178.472 176.094 -0.032 0.000 1.044 487 V CA 1.509 63.791 62.300 -0.031 0.000 1.036 487 V CB -0.401 31.403 31.823 -0.030 0.000 0.664 487 V HN 0.388 nan 8.190 nan 0.000 0.453 488 R N -0.330 120.131 120.500 -0.065 0.000 2.290 488 R HA 0.282 4.622 4.340 -0.000 0.000 0.197 488 R C 1.360 177.631 176.300 -0.048 0.000 0.913 488 R CA 0.630 56.699 56.100 -0.051 0.000 1.040 488 R CB 0.397 30.660 30.300 -0.062 0.000 0.992 488 R HN 0.545 nan 8.270 nan 0.000 0.500 489 G N 2.152 110.887 108.800 -0.108 0.000 2.289 489 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 489 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 489 G C -0.141 174.693 174.900 -0.111 0.000 1.089 489 G CA -0.154 44.923 45.100 -0.038 0.000 0.939 489 G HN 0.205 nan 8.290 nan 0.000 0.499 490 I N -0.416 119.885 120.570 -0.447 0.000 2.378 490 I HA 0.707 4.877 4.170 -0.000 0.000 0.291 490 I C 0.118 175.894 176.117 -0.570 0.000 0.992 490 I CA -0.876 60.261 61.300 -0.272 0.000 1.154 490 I CB 1.219 39.122 38.000 -0.162 0.000 1.315 490 I HN 0.040 nan 8.210 nan 0.000 0.448 491 F N 5.163 125.121 119.950 0.013 0.000 2.664 491 F HA 0.583 5.110 4.527 -0.000 0.000 0.329 491 F C -2.334 173.474 175.800 0.014 0.000 1.090 491 F CA -2.410 55.601 58.000 0.018 0.000 0.978 491 F CB 0.918 39.928 39.000 0.016 0.000 1.378 491 F HN 0.185 nan 8.300 nan 0.000 0.495 492 P HA 0.147 nan 4.420 nan 0.000 0.270 492 P C -0.700 176.665 177.300 0.107 0.000 1.223 492 P CA -0.229 62.946 63.100 0.125 0.000 0.785 492 P CB 0.456 32.228 31.700 0.121 0.000 0.923 493 T N -1.365 113.220 114.554 0.052 0.000 2.895 493 T HA 0.812 5.162 4.350 -0.000 0.000 0.283 493 T C -0.550 174.162 174.700 0.021 0.000 1.014 493 T CA -0.759 61.356 62.100 0.026 0.000 1.037 493 T CB 1.442 70.297 68.868 -0.022 0.000 1.006 493 T HN 0.445 nan 8.240 nan 0.000 0.468 494 A N 1.559 124.392 122.820 0.021 0.000 2.566 494 A HA 0.843 5.163 4.320 -0.000 0.000 0.292 494 A C -1.193 176.410 177.584 0.031 0.000 1.112 494 A CA -0.846 51.209 52.037 0.031 0.000 0.707 494 A CB 1.947 20.970 19.000 0.039 0.000 1.302 494 A HN 0.927 nan 8.150 nan 0.000 0.409 495 V N 1.322 121.266 119.914 0.050 0.000 2.808 495 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 495 V C -0.928 175.214 176.094 0.081 0.000 1.099 495 V CA -0.306 62.028 62.300 0.057 0.000 0.920 495 V CB 1.819 33.681 31.823 0.065 0.000 1.014 495 V HN 0.883 nan 8.190 nan 0.000 0.425 496 I N 5.194 125.811 120.570 0.078 0.000 2.569 496 I HA 0.698 4.868 4.170 -0.000 0.000 0.296 496 I C -1.411 174.761 176.117 0.091 0.000 1.028 496 I CA -0.714 60.658 61.300 0.120 0.000 1.082 496 I CB 1.797 39.872 38.000 0.125 0.000 1.264 496 I HN 0.601 nan 8.210 nan 0.000 0.429 497 I N 6.467 127.100 120.570 0.105 0.000 2.512 497 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 497 I C -1.457 174.631 176.117 -0.047 0.000 1.069 497 I CA -0.483 60.841 61.300 0.040 0.000 1.056 497 I CB 1.781 39.840 38.000 0.098 0.000 1.229 497 I HN 0.580 nan 8.210 nan 0.000 0.429 498 D N 4.607 124.899 120.400 -0.181 0.000 2.801 498 D HA 0.488 5.128 4.640 -0.000 0.000 0.277 498 D C 0.902 176.761 176.300 -0.734 0.000 1.125 498 D CA -0.556 53.137 54.000 -0.511 0.000 1.102 498 D CB 0.760 41.426 40.800 -0.223 0.000 1.400 498 D HN 0.357 nan 8.370 nan 0.000 0.601 499 A N -0.594 121.714 122.820 -0.854 0.000 2.032 499 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 499 A C 1.142 178.736 177.584 0.016 0.000 1.165 499 A CA 1.631 53.436 52.037 -0.387 0.000 0.645 499 A CB -0.785 18.129 19.000 -0.142 0.000 0.807 499 A HN 0.520 nan 8.150 nan 0.000 0.453 500 D N -0.576 119.794 120.400 -0.049 0.000 2.319 500 D HA 0.358 4.998 4.640 -0.000 0.000 0.230 500 D C 1.084 177.330 176.300 -0.090 0.000 1.094 500 D CA 1.210 55.203 54.000 -0.012 0.000 0.856 500 D CB -0.077 40.705 40.800 -0.031 0.000 0.915 500 D HN 0.631 nan 8.370 nan 0.000 0.517 501 G N 0.475 109.166 108.800 -0.182 0.000 2.655 501 G HA2 0.073 4.033 3.960 -0.000 0.000 0.680 501 G HA3 0.073 4.033 3.960 -0.000 0.000 0.680 501 G C -0.596 174.147 174.900 -0.262 0.000 1.302 501 G CA -0.517 44.270 45.100 -0.521 0.000 0.872 501 G HN 0.358 nan 8.290 nan 0.000 0.540 502 A N -0.658 122.014 122.820 -0.247 0.000 2.320 502 A HA 0.854 5.174 4.320 -0.000 0.000 0.287 502 A C 0.552 178.104 177.584 -0.054 0.000 1.181 502 A CA 0.362 52.345 52.037 -0.090 0.000 0.831 502 A CB 0.633 19.607 19.000 -0.043 0.000 1.102 502 A HN 2.357 nan 8.150 nan 0.000 0.513 503 V N 0.380 120.284 119.914 -0.016 0.000 2.709 503 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 503 V C -0.772 175.329 176.094 0.012 0.000 1.062 503 V CA -1.182 61.114 62.300 -0.007 0.000 0.901 503 V CB 1.839 33.653 31.823 -0.014 0.000 1.003 503 V HN 0.738 nan 8.190 nan 0.000 0.425 504 D N 2.845 123.254 120.400 0.015 0.000 2.425 504 D HA 0.261 4.901 4.640 -0.000 0.000 0.247 504 D C 0.192 176.498 176.300 0.010 0.000 1.147 504 D CA 0.286 54.297 54.000 0.019 0.000 0.879 504 D CB 2.047 42.861 40.800 0.023 0.000 1.179 504 D HN 0.524 nan 8.370 nan 0.000 0.456 505 V N 5.351 125.270 119.914 0.009 0.000 2.614 505 V HA 0.128 4.247 4.120 -0.000 0.000 0.291 505 V C -1.581 174.507 176.094 -0.010 0.000 1.049 505 V CA -1.120 61.178 62.300 -0.003 0.000 1.038 505 V CB 0.845 32.666 31.823 -0.003 0.000 0.980 505 V HN 0.471 nan 8.190 nan 0.000 0.481 506 P HA 0.144 nan 4.420 nan 0.000 0.276 506 P C 0.644 177.915 177.300 -0.049 0.000 1.230 506 P CA -0.211 62.873 63.100 -0.027 0.000 0.776 506 P CB 1.203 32.884 31.700 -0.031 0.000 0.888 507 E N 2.695 122.871 120.200 -0.039 0.000 2.086 507 E HA -0.292 4.058 4.350 -0.000 0.000 0.205 507 E C 1.810 178.299 176.600 -0.185 0.000 1.027 507 E CA 2.787 59.145 56.400 -0.070 0.000 0.830 507 E CB -0.341 29.352 29.700 -0.013 0.000 0.751 507 E HN 0.553 nan 8.360 nan 0.000 0.456 508 S N 0.101 115.711 115.700 -0.151 0.000 2.402 508 S HA -0.243 4.227 4.470 -0.000 0.000 0.233 508 S C 1.955 176.442 174.600 -0.187 0.000 1.030 508 S CA 1.377 59.467 58.200 -0.183 0.000 1.003 508 S CB -0.384 62.751 63.200 -0.108 0.000 0.813 508 S HN 0.179 nan 8.310 nan 0.000 0.477 509 R N 1.405 121.822 120.500 -0.139 0.000 2.148 509 R HA 0.270 4.610 4.340 -0.000 0.000 0.223 509 R C 1.846 178.058 176.300 -0.146 0.000 1.088 509 R CA 1.213 57.241 56.100 -0.120 0.000 0.985 509 R CB -0.899 29.351 30.300 -0.082 0.000 0.880 509 R HN 0.613 nan 8.270 nan 0.000 0.451 510 I N -0.166 120.295 120.570 -0.182 0.000 2.339 510 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 510 I C 2.228 178.146 176.117 -0.331 0.000 1.096 510 I CA 0.976 62.169 61.300 -0.179 0.000 1.408 510 I CB -0.416 37.523 38.000 -0.102 0.000 1.092 510 I HN 0.220 nan 8.210 nan 0.000 0.423 511 A N 0.631 123.026 122.820 -0.709 0.000 1.903 511 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 511 A C 2.294 179.639 177.584 -0.398 0.000 1.191 511 A CA 2.432 53.807 52.037 -1.103 0.000 0.638 511 A CB -0.887 17.356 19.000 -1.261 0.000 0.823 511 A HN 0.560 nan 8.150 nan 0.000 0.451 512 E N -0.975 119.060 120.200 -0.274 0.000 2.118 512 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 512 E C 1.797 178.329 176.600 -0.113 0.000 0.992 512 E CA 1.286 57.595 56.400 -0.151 0.000 0.804 512 E CB -0.169 29.457 29.700 -0.123 0.000 0.741 512 E HN 0.394 nan 8.360 nan 0.000 0.458 513 L N 0.613 121.765 121.223 -0.117 0.000 2.156 513 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 513 L C 2.257 179.085 176.870 -0.071 0.000 1.095 513 L CA 1.692 56.482 54.840 -0.083 0.000 0.770 513 L CB -0.818 41.199 42.059 -0.070 0.000 0.914 513 L HN 0.228 nan 8.230 nan 0.000 0.439 514 A N -0.218 122.574 122.820 -0.047 0.000 1.828 514 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 514 A C 2.330 179.896 177.584 -0.030 0.000 1.203 514 A CA 1.690 53.735 52.037 0.013 0.000 0.614 514 A CB -0.559 18.577 19.000 0.227 0.000 0.844 514 A HN 0.386 nan 8.150 nan 0.000 0.445 515 R N -0.176 120.331 120.500 0.011 0.000 2.153 515 R HA -0.210 4.130 4.340 -0.000 0.000 0.252 515 R C 2.327 178.598 176.300 -0.049 0.000 1.158 515 R CA 1.397 57.495 56.100 -0.003 0.000 0.975 515 R CB -0.659 29.643 30.300 0.003 0.000 0.871 515 R HN 0.545 nan 8.270 nan 0.000 0.450 516 A N 1.312 124.092 122.820 -0.066 0.000 1.858 516 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 516 A C 2.207 179.730 177.584 -0.102 0.000 1.190 516 A CA 1.332 53.325 52.037 -0.073 0.000 0.617 516 A CB -0.474 18.484 19.000 -0.070 0.000 0.827 516 A HN 0.193 nan 8.150 nan 0.000 0.443 517 I N -0.395 120.084 120.570 -0.153 0.000 2.179 517 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 517 I C 2.379 178.323 176.117 -0.289 0.000 1.088 517 I CA 1.367 62.520 61.300 -0.244 0.000 1.357 517 I CB -0.378 37.399 38.000 -0.371 0.000 1.051 517 I HN 0.321 nan 8.210 nan 0.000 0.409 518 I N 0.637 121.035 120.570 -0.287 0.000 2.076 518 I HA -0.351 3.819 4.170 -0.000 0.000 0.237 518 I C 2.665 178.738 176.117 -0.075 0.000 1.059 518 I CA 1.820 63.019 61.300 -0.168 0.000 1.317 518 I CB -0.399 37.569 38.000 -0.052 0.000 1.037 518 I HN 0.255 nan 8.210 nan 0.000 0.398 519 E N 0.812 120.979 120.200 -0.056 0.000 2.065 519 E HA -0.322 4.028 4.350 -0.000 0.000 0.201 519 E C 2.202 178.780 176.600 -0.037 0.000 1.016 519 E CA 2.327 58.707 56.400 -0.033 0.000 0.818 519 E CB -0.348 29.333 29.700 -0.032 0.000 0.749 519 E HN 0.299 nan 8.360 nan 0.000 0.453 520 S N -0.900 114.767 115.700 -0.055 0.000 2.440 520 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 520 S C 1.756 176.335 174.600 -0.035 0.000 1.010 520 S CA 0.931 59.102 58.200 -0.047 0.000 0.972 520 S CB -0.277 62.886 63.200 -0.061 0.000 0.774 520 S HN 0.198 nan 8.310 nan 0.000 0.501 521 R N 0.719 121.196 120.500 -0.037 0.000 2.240 521 R HA 0.250 4.590 4.340 -0.000 0.000 0.203 521 R C 2.313 178.621 176.300 0.014 0.000 1.011 521 R CA 0.780 56.880 56.100 0.001 0.000 1.007 521 R CB -0.906 29.415 30.300 0.035 0.000 0.911 521 R HN 0.427 nan 8.270 nan 0.000 0.468 522 S N -1.015 114.689 115.700 0.006 0.000 2.356 522 S HA 0.120 4.590 4.470 -0.000 0.000 0.219 522 S C 1.541 176.143 174.600 0.004 0.000 1.036 522 S CA 1.273 59.478 58.200 0.009 0.000 0.965 522 S CB 0.315 63.519 63.200 0.007 0.000 0.864 522 S HN 0.547 nan 8.310 nan 0.000 0.471 523 G N -0.212 108.587 108.800 -0.001 0.000 3.989 523 G HA2 0.498 4.458 3.960 -0.000 0.000 0.183 523 G HA3 0.498 4.458 3.960 -0.000 0.000 0.183 523 G C -0.101 174.796 174.900 -0.006 0.000 0.892 523 G CA 0.349 45.448 45.100 -0.002 0.000 0.914 523 G HN 1.160 nan 8.290 nan 0.000 0.347 524 A N 0.000 122.816 122.820 -0.007 0.000 2.254 524 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 524 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 524 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 524 A HN 0.000 nan 8.150 nan 0.000 0.486