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 2i3g_1_B DATA FIRST_RESID 8 DATA SEQUENCE NATKVAVAGA SGYAGGEILR LLLGHPAYAD GRLRIGALTA ATSAGSTLGE DATA SEQUENCE HHPHLTPLAH RVVEPTEAAV LGGHDAVFLA LPHGHSAVLA QQLSPETLII DATA SEQUENCE DCGADFRLTD AAVWERFYGS SHAGSWPYGL PELPGARDQL RGTRRIAVPG DATA SEQUENCE CYPTAALLAL FPALAADLIE PAVTVVAVSG TSGAGRAATT DLLGAEVIGS DATA SEQUENCE ARAYNIAGVH RHTPEIAQGL RAVTDRDVSV SFTPVLIPAS RGILATCTAR DATA SEQUENCE TRSPLSQLRA AYEKAYHAEP FIYLMPEGQL PRTGAVIGSN AAHIAVAVDE DATA SEQUENCE DAQTFVAIAA IDNLVKGTAG AAVQSMNLAL GWPETDGLSV VGVAP 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.543 175.510 0.055 0.000 1.280 8 N CA 0.000 53.107 53.050 0.094 0.000 0.885 8 N CB 0.000 38.543 38.487 0.093 0.000 1.341 9 A N 1.456 124.308 122.820 0.052 0.000 2.366 9 A HA 0.525 4.846 4.320 0.001 0.000 0.249 9 A C 0.341 177.988 177.584 0.105 0.000 1.084 9 A CA 0.052 52.139 52.037 0.082 0.000 0.794 9 A CB 0.170 19.204 19.000 0.058 0.000 1.034 9 A HN 0.577 nan 8.150 nan 0.000 0.491 10 T N 2.882 117.538 114.554 0.169 0.000 2.727 10 T HA 0.250 4.601 4.350 0.001 0.000 0.295 10 T C -0.075 174.711 174.700 0.144 0.000 0.915 10 T CA 0.078 62.267 62.100 0.149 0.000 1.066 10 T CB -0.119 68.865 68.868 0.195 0.000 0.891 10 T HN 0.509 nan 8.240 nan 0.000 0.516 11 K N 2.875 123.343 120.400 0.115 0.000 2.276 11 K HA 0.483 4.803 4.320 0.001 0.000 0.285 11 K C -0.634 176.112 176.600 0.243 0.000 1.062 11 K CA -0.601 55.783 56.287 0.162 0.000 0.918 11 K CB 1.162 33.711 32.500 0.082 0.000 1.055 11 K HN 0.282 nan 8.250 nan 0.000 0.477 12 V N 2.469 122.537 119.914 0.256 0.000 2.459 12 V HA 0.513 4.633 4.120 0.001 0.000 0.295 12 V C -0.159 175.980 176.094 0.075 0.000 1.029 12 V CA -0.820 61.597 62.300 0.195 0.000 0.874 12 V CB 1.494 33.452 31.823 0.224 0.000 0.985 12 V HN 0.908 nan 8.190 nan 0.000 0.438 13 A N 4.408 127.150 122.820 -0.131 0.000 2.320 13 A HA 0.911 5.231 4.320 0.001 0.000 0.334 13 A C -0.871 176.696 177.584 -0.029 0.000 1.147 13 A CA -0.594 51.249 52.037 -0.323 0.000 0.820 13 A CB 1.727 20.265 19.000 -0.771 0.000 1.218 13 A HN 0.703 nan 8.150 nan 0.000 0.482 14 V N 1.243 121.134 119.914 -0.039 0.000 2.409 14 V HA 0.601 4.721 4.120 0.001 0.000 0.290 14 V C 0.352 176.443 176.094 -0.006 0.000 1.017 14 V CA -0.450 61.868 62.300 0.029 0.000 0.841 14 V CB 1.075 32.882 31.823 -0.027 0.000 1.003 14 V HN 1.186 nan 8.190 nan 0.000 0.426 15 A N 3.285 126.119 122.820 0.024 0.000 2.289 15 A HA 0.699 5.019 4.320 0.001 0.000 0.298 15 A C 1.130 178.720 177.584 0.009 0.000 1.208 15 A CA 0.341 52.379 52.037 0.003 0.000 0.845 15 A CB 0.373 19.380 19.000 0.012 0.000 1.125 15 A HN 2.210 nan 8.150 nan 0.000 0.517 16 G N 0.911 109.696 108.800 -0.025 0.000 2.204 16 G HA2 0.085 4.046 3.960 0.001 0.000 0.244 16 G HA3 0.085 4.046 3.960 0.001 0.000 0.244 16 G C 0.876 175.771 174.900 -0.008 0.000 1.062 16 G CA 0.561 45.645 45.100 -0.026 0.000 0.798 16 G HN 1.923 nan 8.290 nan 0.000 0.496 17 A N 0.120 122.927 122.820 -0.022 0.000 2.019 17 A HA 0.221 4.541 4.320 0.001 0.000 0.219 17 A C 2.557 180.208 177.584 0.111 0.000 1.164 17 A CA 2.433 54.475 52.037 0.009 0.000 0.644 17 A CB -0.452 18.536 19.000 -0.020 0.000 0.805 17 A HN 1.741 nan 8.150 nan 0.000 0.449 18 S N -0.831 114.844 115.700 -0.041 0.000 2.562 18 S HA 0.316 4.787 4.470 0.001 0.000 0.221 18 S C 1.099 175.658 174.600 -0.068 0.000 0.975 18 S CA 0.222 58.305 58.200 -0.196 0.000 0.918 18 S CB -0.427 62.352 63.200 -0.703 0.000 0.772 18 S HN 0.644 nan 8.310 nan 0.000 0.531 19 G N -0.198 108.634 108.800 0.053 0.000 2.537 19 G HA2 0.461 4.422 3.960 0.001 0.000 0.297 19 G HA3 0.461 4.422 3.960 0.001 0.000 0.297 19 G C 0.076 175.120 174.900 0.241 0.000 1.310 19 G CA -0.623 44.493 45.100 0.026 0.000 1.027 19 G HN 0.120 nan 8.290 nan 0.000 0.505 20 Y N 0.214 120.604 120.300 0.149 0.000 2.163 20 Y HA -0.009 4.542 4.550 0.001 0.000 0.288 20 Y C 3.075 179.007 175.900 0.052 0.000 1.136 20 Y CA 1.002 59.176 58.100 0.125 0.000 1.147 20 Y CB -0.950 37.555 38.460 0.076 0.000 0.987 20 Y HN 0.426 nan 8.280 nan 0.000 0.509 21 A N 0.054 122.999 122.820 0.209 0.000 1.877 21 A HA -0.104 4.216 4.320 0.001 0.000 0.216 21 A C 2.663 180.265 177.584 0.031 0.000 1.186 21 A CA 1.838 53.935 52.037 0.100 0.000 0.620 21 A CB -1.472 17.590 19.000 0.104 0.000 0.822 21 A HN 0.453 nan 8.150 nan 0.000 0.443 22 G N -0.533 108.293 108.800 0.043 0.000 2.446 22 G HA2 -0.043 3.918 3.960 0.001 0.000 0.217 22 G HA3 -0.043 3.918 3.960 0.001 0.000 0.217 22 G C 1.553 176.380 174.900 -0.122 0.000 1.168 22 G CA 1.360 46.448 45.100 -0.019 0.000 0.771 22 G HN 0.744 nan 8.290 nan 0.000 0.551 23 G N 0.413 109.111 108.800 -0.171 0.000 2.418 23 G HA2 -0.155 3.805 3.960 0.001 0.000 0.217 23 G HA3 -0.155 3.805 3.960 0.001 0.000 0.217 23 G C 1.654 176.401 174.900 -0.254 0.000 1.158 23 G CA 1.342 46.088 45.100 -0.590 0.000 0.771 23 G HN 0.495 nan 8.290 nan 0.000 0.545 24 E N 0.415 120.547 120.200 -0.112 0.000 2.107 24 E HA 0.008 4.359 4.350 0.001 0.000 0.191 24 E C 2.443 178.955 176.600 -0.147 0.000 0.982 24 E CA 0.442 56.789 56.400 -0.088 0.000 0.809 24 E CB -0.293 29.373 29.700 -0.057 0.000 0.756 24 E HN 0.508 nan 8.360 nan 0.000 0.459 25 I N 0.206 120.654 120.570 -0.203 0.000 2.163 25 I HA -0.319 3.851 4.170 0.001 0.000 0.243 25 I C 2.242 178.161 176.117 -0.331 0.000 1.085 25 I CA 1.105 62.199 61.300 -0.344 0.000 1.347 25 I CB -0.310 37.357 38.000 -0.555 0.000 1.044 25 I HN 0.160 nan 8.210 nan 0.000 0.408 26 L N 0.027 121.075 121.223 -0.293 0.000 2.046 26 L HA -0.228 4.112 4.340 0.001 0.000 0.208 26 L C 2.774 179.501 176.870 -0.240 0.000 1.077 26 L CA 1.294 55.971 54.840 -0.272 0.000 0.747 26 L CB -0.607 41.296 42.059 -0.260 0.000 0.896 26 L HN 0.219 nan 8.230 nan 0.000 0.432 27 R N 0.570 120.956 120.500 -0.191 0.000 2.096 27 R HA -0.197 4.143 4.340 0.001 0.000 0.240 27 R C 2.328 178.563 176.300 -0.108 0.000 1.139 27 R CA 1.633 57.659 56.100 -0.123 0.000 0.952 27 R CB -0.275 30.005 30.300 -0.033 0.000 0.854 27 R HN 0.306 nan 8.270 nan 0.000 0.436 28 L N 0.496 121.656 121.223 -0.104 0.000 2.056 28 L HA -0.180 4.160 4.340 0.001 0.000 0.207 28 L C 2.458 179.312 176.870 -0.026 0.000 1.078 28 L CA 1.033 55.841 54.840 -0.053 0.000 0.749 28 L CB -0.367 41.662 42.059 -0.050 0.000 0.901 28 L HN 0.271 nan 8.230 nan 0.000 0.433 29 L N -0.556 120.599 121.223 -0.113 0.000 2.046 29 L HA -0.224 4.116 4.340 0.001 0.000 0.208 29 L C 2.509 179.250 176.870 -0.216 0.000 1.077 29 L CA 1.109 55.884 54.840 -0.109 0.000 0.747 29 L CB -0.460 41.481 42.059 -0.197 0.000 0.896 29 L HN 0.271 nan 8.230 nan 0.000 0.432 30 L N -0.324 120.681 121.223 -0.364 0.000 2.127 30 L HA -0.150 4.190 4.340 0.001 0.000 0.211 30 L C 2.248 179.047 176.870 -0.118 0.000 1.089 30 L CA 1.271 55.817 54.840 -0.491 0.000 0.757 30 L CB -0.737 41.120 42.059 -0.337 0.000 0.899 30 L HN 0.337 nan 8.230 nan 0.000 0.434 31 G N -2.945 105.842 108.800 -0.022 0.000 3.088 31 G HA2 -0.075 3.886 3.960 0.001 0.000 0.217 31 G HA3 -0.075 3.886 3.960 0.001 0.000 0.217 31 G C 0.475 175.439 174.900 0.107 0.000 1.159 31 G CA -0.296 44.834 45.100 0.051 0.000 0.760 31 G HN 0.228 nan 8.290 nan 0.000 0.550 32 H N 1.716 120.821 119.070 0.059 0.000 2.683 32 H HA 0.153 4.709 4.556 0.001 0.000 0.339 32 H C -1.281 174.104 175.328 0.094 0.000 1.081 32 H CA -1.547 54.556 56.048 0.091 0.000 1.432 32 H CB 2.329 32.168 29.762 0.128 0.000 1.462 32 H HN -0.019 nan 8.280 nan 0.000 0.557 33 P HA -0.116 nan 4.420 nan 0.000 0.222 33 P C 0.984 178.346 177.300 0.102 0.000 1.147 33 P CA 1.303 64.429 63.100 0.043 0.000 0.790 33 P CB 0.106 31.756 31.700 -0.083 0.000 0.780 34 A N -1.044 121.964 122.820 0.315 0.000 2.015 34 A HA -0.183 4.138 4.320 0.001 0.000 0.219 34 A C 2.256 179.883 177.584 0.071 0.000 1.163 34 A CA 0.954 52.986 52.037 -0.009 0.000 0.646 34 A CB -1.642 17.158 19.000 -0.333 0.000 0.806 34 A HN 0.139 nan 8.150 nan 0.000 0.448 35 Y N 0.440 120.787 120.300 0.078 0.000 2.263 35 Y HA 0.048 4.598 4.550 0.001 0.000 0.292 35 Y C 2.559 178.478 175.900 0.033 0.000 1.130 35 Y CA 0.916 59.047 58.100 0.051 0.000 1.179 35 Y CB -0.371 38.130 38.460 0.068 0.000 0.998 35 Y HN 0.294 nan 8.280 nan 0.000 0.532 36 A N 0.287 123.158 122.820 0.085 0.000 1.933 36 A HA -0.185 4.136 4.320 0.001 0.000 0.218 36 A C 1.588 179.125 177.584 -0.078 0.000 1.175 36 A CA 1.935 53.970 52.037 -0.003 0.000 0.628 36 A CB -0.773 18.257 19.000 0.049 0.000 0.814 36 A HN 0.645 nan 8.150 nan 0.000 0.444 37 D N -2.686 117.670 120.400 -0.074 0.000 2.363 37 D HA 0.309 4.949 4.640 0.001 0.000 0.214 37 D C 1.068 177.308 176.300 -0.099 0.000 1.093 37 D CA 0.758 54.707 54.000 -0.085 0.000 0.837 37 D CB -0.437 40.315 40.800 -0.080 0.000 0.948 37 D HN 0.740 nan 8.370 nan 0.000 0.507 38 G N 1.239 109.961 108.800 -0.131 0.000 2.179 38 G HA2 -0.427 3.534 3.960 0.001 0.000 0.260 38 G HA3 -0.427 3.534 3.960 0.001 0.000 0.260 38 G C 1.208 176.074 174.900 -0.058 0.000 0.977 38 G CA 0.464 45.493 45.100 -0.118 0.000 0.641 38 G HN 0.511 nan 8.290 nan 0.000 0.533 39 R N -0.283 120.184 120.500 -0.056 0.000 2.189 39 R HA 0.409 4.750 4.340 0.001 0.000 0.218 39 R C 1.044 177.407 176.300 0.104 0.000 1.074 39 R CA 1.126 57.219 56.100 -0.011 0.000 0.991 39 R CB -0.040 30.181 30.300 -0.132 0.000 0.883 39 R HN 0.564 nan 8.270 nan 0.000 0.457 40 L N 1.070 122.354 121.223 0.102 0.000 2.381 40 L HA 0.509 4.849 4.340 0.001 0.000 0.274 40 L C -1.116 175.864 176.870 0.184 0.000 0.988 40 L CA -0.813 54.151 54.840 0.206 0.000 0.824 40 L CB 1.351 43.560 42.059 0.250 0.000 1.263 40 L HN 0.046 nan 8.230 nan 0.000 0.410 41 R N 5.471 126.082 120.500 0.185 0.000 2.589 41 R HA 0.559 4.899 4.340 0.001 0.000 0.293 41 R C -1.018 175.425 176.300 0.238 0.000 0.963 41 R CA -0.836 55.379 56.100 0.190 0.000 0.905 41 R CB 2.208 32.579 30.300 0.119 0.000 1.144 41 R HN 0.593 nan 8.270 nan 0.000 0.459 42 I N 2.459 123.197 120.570 0.280 0.000 2.301 42 I HA 0.180 4.350 4.170 0.001 0.000 0.292 42 I C 0.999 177.212 176.117 0.161 0.000 1.046 42 I CA 0.003 61.413 61.300 0.183 0.000 1.282 42 I CB 1.294 39.361 38.000 0.111 0.000 1.409 42 I HN 0.782 nan 8.210 nan 0.000 0.484 43 G N 4.427 113.331 108.800 0.173 0.000 3.329 43 G HA2 0.567 4.527 3.960 0.001 0.000 0.180 43 G HA3 0.567 4.527 3.960 0.001 0.000 0.180 43 G C 0.013 174.994 174.900 0.134 0.000 1.640 43 G CA -0.278 44.968 45.100 0.243 0.000 1.018 43 G HN 0.677 nan 8.290 nan 0.000 0.581 44 A N -0.491 122.407 122.820 0.130 0.000 2.520 44 A HA 0.537 4.858 4.320 0.001 0.000 0.245 44 A C -0.310 177.231 177.584 -0.072 0.000 1.072 44 A CA 0.155 52.197 52.037 0.009 0.000 0.761 44 A CB -0.296 18.716 19.000 0.019 0.000 1.004 44 A HN 0.421 nan 8.150 nan 0.000 0.499 45 L N 3.390 124.591 121.223 -0.038 0.000 2.316 45 L HA 0.516 4.856 4.340 0.001 0.000 0.280 45 L C 0.443 177.286 176.870 -0.045 0.000 1.006 45 L CA -0.428 54.384 54.840 -0.047 0.000 0.836 45 L CB 1.731 43.766 42.059 -0.041 0.000 1.221 45 L HN 0.897 nan 8.230 nan 0.000 0.418 46 T N 0.269 114.792 114.554 -0.051 0.000 2.930 46 T HA 0.961 5.311 4.350 0.001 0.000 0.290 46 T C -0.272 174.387 174.700 -0.068 0.000 1.052 46 T CA -0.128 61.941 62.100 -0.051 0.000 1.017 46 T CB 2.815 71.659 68.868 -0.040 0.000 1.137 46 T HN 0.710 nan 8.240 nan 0.000 0.511 47 A N 0.658 123.432 122.820 -0.077 0.000 4.642 47 A HA 0.997 5.317 4.320 0.001 0.000 0.248 47 A C 0.302 177.832 177.584 -0.090 0.000 0.987 47 A CA -0.170 51.807 52.037 -0.100 0.000 0.622 47 A CB 0.278 19.189 19.000 -0.147 0.000 1.769 47 A HN 1.540 nan 8.150 nan 0.000 0.864 48 A N -1.447 121.316 122.820 -0.096 0.000 2.523 48 A HA 0.497 4.818 4.320 0.001 0.000 0.212 48 A C 1.888 179.439 177.584 -0.055 0.000 2.213 48 A CA 1.586 53.578 52.037 -0.075 0.000 1.683 48 A CB -1.199 17.749 19.000 -0.086 0.000 1.169 48 A HN 1.778 nan 8.150 nan 0.000 0.397 49 T N -1.667 112.859 114.554 -0.046 0.000 3.007 49 T HA -0.055 4.295 4.350 0.001 0.000 0.270 49 T C 1.564 176.253 174.700 -0.019 0.000 1.107 49 T CA 1.932 64.016 62.100 -0.026 0.000 1.118 49 T CB -0.436 68.423 68.868 -0.016 0.000 0.889 49 T HN 0.198 nan 8.240 nan 0.000 0.506 50 S N 1.525 117.195 115.700 -0.049 0.000 2.547 50 S HA 0.400 4.870 4.470 0.001 0.000 0.235 50 S C 1.257 175.842 174.600 -0.025 0.000 0.980 50 S CA 0.219 58.391 58.200 -0.046 0.000 0.941 50 S CB -0.583 62.453 63.200 -0.273 0.000 0.763 50 S HN 0.903 nan 8.310 nan 0.000 0.532 51 A N 0.696 123.497 122.820 -0.033 0.000 2.546 51 A HA 0.471 4.791 4.320 0.001 0.000 0.243 51 A C 1.515 179.103 177.584 0.006 0.000 1.063 51 A CA 0.512 52.539 52.037 -0.018 0.000 0.757 51 A CB -0.535 18.454 19.000 -0.019 0.000 0.991 51 A HN 0.828 nan 8.150 nan 0.000 0.503 52 G N 1.268 110.076 108.800 0.014 0.000 2.258 52 G HA2 -0.187 3.773 3.960 0.001 0.000 0.233 52 G HA3 -0.187 3.773 3.960 0.001 0.000 0.233 52 G C 0.717 175.639 174.900 0.035 0.000 1.006 52 G CA 0.807 45.920 45.100 0.022 0.000 0.620 52 G HN 2.110 nan 8.290 nan 0.000 0.511 53 S N 0.430 116.168 115.700 0.063 0.000 2.645 53 S HA 0.693 5.163 4.470 0.001 0.000 0.266 53 S C 0.474 175.125 174.600 0.085 0.000 1.258 53 S CA 0.687 58.939 58.200 0.087 0.000 0.990 53 S CB 1.454 64.764 63.200 0.183 0.000 0.967 53 S HN 1.582 nan 8.310 nan 0.000 0.556 54 T N -0.870 113.721 114.554 0.062 0.000 2.918 54 T HA 0.412 4.763 4.350 0.001 0.000 0.283 54 T C 0.911 175.673 174.700 0.104 0.000 1.001 54 T CA -0.816 61.314 62.100 0.051 0.000 1.041 54 T CB 0.849 69.733 68.868 0.027 0.000 1.028 54 T HN 0.483 nan 8.240 nan 0.000 0.511 55 L N 2.351 123.617 121.223 0.072 0.000 2.131 55 L HA 0.196 4.537 4.340 0.001 0.000 0.210 55 L C 2.542 179.475 176.870 0.104 0.000 1.092 55 L CA 2.161 57.077 54.840 0.126 0.000 0.759 55 L CB -1.131 40.958 42.059 0.050 0.000 0.903 55 L HN 1.009 nan 8.230 nan 0.000 0.435 56 G N -1.340 107.483 108.800 0.038 0.000 2.470 56 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 56 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 56 G C 1.368 176.243 174.900 -0.041 0.000 1.121 56 G CA 0.674 45.785 45.100 0.018 0.000 0.766 56 G HN 0.534 nan 8.290 nan 0.000 0.553 57 E N -0.446 119.677 120.200 -0.128 0.000 2.418 57 E HA -0.023 4.328 4.350 0.001 0.000 0.197 57 E C 1.661 177.919 176.600 -0.570 0.000 1.026 57 E CA 0.500 56.706 56.400 -0.324 0.000 0.862 57 E CB 0.027 29.486 29.700 -0.400 0.000 0.799 57 E HN 0.584 nan 8.360 nan 0.000 0.518 58 H N -1.420 117.567 119.070 -0.139 0.000 2.594 58 H HA 0.160 4.716 4.556 0.001 0.000 0.274 58 H C 0.383 175.496 175.328 -0.357 0.000 0.982 58 H CA 0.461 56.322 56.048 -0.313 0.000 1.228 58 H CB 0.845 30.316 29.762 -0.485 0.000 1.447 58 H HN 0.099 nan 8.280 nan 0.000 0.485 59 H N 1.594 120.756 119.070 0.153 0.000 2.380 59 H HA 0.161 4.717 4.556 0.001 0.000 0.231 59 H C -1.917 173.430 175.328 0.031 0.000 1.415 59 H CA -1.810 54.317 56.048 0.133 0.000 1.433 59 H CB 1.302 31.044 29.762 -0.033 0.000 1.544 59 H HN 0.239 nan 8.280 nan 0.000 0.503 60 P HA -0.162 nan 4.420 nan 0.000 0.228 60 P C 1.340 178.721 177.300 0.135 0.000 1.151 60 P CA 1.053 64.227 63.100 0.123 0.000 0.770 60 P CB 0.088 31.851 31.700 0.104 0.000 0.786 61 H N -0.441 118.677 119.070 0.079 0.000 2.495 61 H HA 0.077 4.633 4.556 0.001 0.000 0.287 61 H C 0.907 176.256 175.328 0.035 0.000 1.033 61 H CA 0.255 56.331 56.048 0.047 0.000 1.307 61 H CB -0.998 28.784 29.762 0.033 0.000 1.401 61 H HN 0.172 nan 8.280 nan 0.000 0.555 62 L N 3.454 124.444 121.223 -0.390 0.000 2.865 62 L HA 0.121 4.461 4.340 0.001 0.000 0.233 62 L C 1.612 178.423 176.870 -0.099 0.000 1.320 62 L CA 0.050 54.714 54.840 -0.293 0.000 1.225 62 L CB 0.338 42.167 42.059 -0.383 0.000 1.542 62 L HN 0.254 nan 8.230 nan 0.000 0.432 63 T N -2.204 112.331 114.554 -0.032 0.000 2.759 63 T HA -0.084 4.267 4.350 0.001 0.000 0.269 63 T C -0.418 174.319 174.700 0.062 0.000 1.042 63 T CA 0.794 62.908 62.100 0.024 0.000 1.140 63 T CB -1.071 67.817 68.868 0.034 0.000 0.864 63 T HN 0.237 nan 8.240 nan 0.000 0.455 64 P HA 0.108 nan 4.420 nan 0.000 0.221 64 P C 0.998 178.410 177.300 0.186 0.000 1.145 64 P CA 0.812 63.976 63.100 0.108 0.000 0.795 64 P CB -0.189 31.558 31.700 0.079 0.000 0.775 65 L N -2.432 118.832 121.223 0.068 0.000 2.857 65 L HA 0.329 4.670 4.340 0.001 0.000 0.249 65 L C 1.967 178.767 176.870 -0.116 0.000 1.172 65 L CA -0.110 54.698 54.840 -0.053 0.000 0.980 65 L CB -0.364 41.634 42.059 -0.102 0.000 1.299 65 L HN -0.121 nan 8.230 nan 0.000 0.535 66 A N 0.699 123.558 122.820 0.066 0.000 1.940 66 A HA -0.240 4.081 4.320 0.001 0.000 0.219 66 A C 2.173 179.776 177.584 0.032 0.000 1.176 66 A CA 1.903 53.973 52.037 0.055 0.000 0.631 66 A CB -0.681 18.374 19.000 0.091 0.000 0.814 66 A HN 0.646 nan 8.150 nan 0.000 0.446 67 H N -0.923 118.161 119.070 0.023 0.000 2.524 67 H HA 0.094 4.650 4.556 0.001 0.000 0.282 67 H C 0.123 175.470 175.328 0.031 0.000 1.016 67 H CA 0.381 56.444 56.048 0.025 0.000 1.270 67 H CB -0.422 29.354 29.762 0.023 0.000 1.394 67 H HN 0.168 nan 8.280 nan 0.000 0.568 68 R N 1.807 122.004 120.500 -0.506 0.000 2.570 68 R HA 0.152 4.493 4.340 0.001 0.000 0.277 68 R C -0.411 175.831 176.300 -0.096 0.000 1.039 68 R CA -0.268 55.648 56.100 -0.306 0.000 1.065 68 R CB 0.987 31.122 30.300 -0.275 0.000 0.964 68 R HN 0.026 nan 8.270 nan 0.000 0.428 69 V N 4.426 124.317 119.914 -0.039 0.000 2.432 69 V HA 0.095 4.215 4.120 0.001 0.000 0.275 69 V C 0.607 176.698 176.094 -0.006 0.000 1.043 69 V CA -0.675 61.623 62.300 -0.002 0.000 0.925 69 V CB 1.540 33.372 31.823 0.015 0.000 0.985 69 V HN 0.397 nan 8.190 nan 0.000 0.466 70 V N 5.449 125.362 119.914 -0.001 0.000 2.585 70 V HA 0.158 4.278 4.120 0.001 0.000 0.296 70 V C 0.458 176.543 176.094 -0.015 0.000 1.035 70 V CA -0.071 62.217 62.300 -0.021 0.000 1.084 70 V CB 0.415 32.209 31.823 -0.048 0.000 0.953 70 V HN 0.921 nan 8.190 nan 0.000 0.483 71 E N 5.360 125.550 120.200 -0.018 0.000 2.249 71 E HA 0.438 4.789 4.350 0.001 0.000 0.263 71 E C -2.596 173.994 176.600 -0.017 0.000 0.950 71 E CA -2.174 54.221 56.400 -0.008 0.000 0.827 71 E CB 1.406 31.109 29.700 0.005 0.000 1.220 71 E HN 0.452 nan 8.360 nan 0.000 0.411 72 P HA -0.009 nan 4.420 nan 0.000 0.267 72 P C -0.815 176.477 177.300 -0.014 0.000 1.200 72 P CA 0.120 63.212 63.100 -0.013 0.000 0.772 72 P CB 0.343 32.041 31.700 -0.002 0.000 0.855 73 T N 3.609 118.148 114.554 -0.024 0.000 3.176 73 T HA 0.229 4.580 4.350 0.001 0.000 0.301 73 T C 0.085 174.784 174.700 -0.002 0.000 1.115 73 T CA -0.190 61.897 62.100 -0.022 0.000 1.027 73 T CB -0.747 68.093 68.868 -0.046 0.000 1.063 73 T HN 0.471 nan 8.240 nan 0.000 0.669 74 E N 1.000 121.206 120.200 0.010 0.000 2.429 74 E HA 0.672 5.023 4.350 0.001 0.000 0.276 74 E C 0.746 177.365 176.600 0.031 0.000 0.953 74 E CA -1.235 55.178 56.400 0.022 0.000 0.787 74 E CB 1.195 30.908 29.700 0.021 0.000 1.307 74 E HN 0.150 nan 8.360 nan 0.000 0.458 75 A N 1.249 124.089 122.820 0.034 0.000 1.940 75 A HA -0.132 4.189 4.320 0.001 0.000 0.219 75 A C 2.209 179.817 177.584 0.042 0.000 1.176 75 A CA 2.400 54.460 52.037 0.038 0.000 0.631 75 A CB -1.077 17.943 19.000 0.033 0.000 0.814 75 A HN 0.738 nan 8.150 nan 0.000 0.446 76 A N -0.701 122.140 122.820 0.035 0.000 1.978 76 A HA -0.004 4.316 4.320 0.001 0.000 0.220 76 A C 2.191 179.807 177.584 0.054 0.000 1.170 76 A CA 1.938 53.997 52.037 0.036 0.000 0.636 76 A CB -0.696 18.320 19.000 0.027 0.000 0.810 76 A HN 0.417 nan 8.150 nan 0.000 0.448 77 V N -0.428 119.522 119.914 0.060 0.000 2.446 77 V HA -0.110 4.011 4.120 0.001 0.000 0.244 77 V C 2.399 178.581 176.094 0.147 0.000 1.039 77 V CA 1.498 63.850 62.300 0.086 0.000 1.045 77 V CB -0.601 31.252 31.823 0.050 0.000 0.681 77 V HN 0.540 nan 8.190 nan 0.000 0.459 78 L N 0.336 121.620 121.223 0.101 0.000 2.240 78 L HA 0.175 4.515 4.340 0.001 0.000 0.211 78 L C 1.660 178.668 176.870 0.230 0.000 1.106 78 L CA 0.546 55.451 54.840 0.108 0.000 0.793 78 L CB -0.829 41.250 42.059 0.034 0.000 0.927 78 L HN 0.453 nan 8.230 nan 0.000 0.446 79 G N -0.892 107.996 108.800 0.148 0.000 2.664 79 G HA2 0.308 4.268 3.960 0.001 0.000 0.242 79 G HA3 0.308 4.268 3.960 0.001 0.000 0.242 79 G C 1.037 175.980 174.900 0.072 0.000 1.225 79 G CA 0.210 45.367 45.100 0.096 0.000 0.849 79 G HN 0.408 nan 8.290 nan 0.000 0.581 80 G N -0.527 108.263 108.800 -0.016 0.000 2.153 80 G HA2 -0.222 3.739 3.960 0.001 0.000 0.252 80 G HA3 -0.222 3.739 3.960 0.001 0.000 0.252 80 G C 0.185 174.907 174.900 -0.297 0.000 0.994 80 G CA 0.936 45.954 45.100 -0.137 0.000 0.698 80 G HN 1.056 nan 8.290 nan 0.000 0.521 81 H N -0.575 118.490 119.070 -0.008 0.000 2.524 81 H HA 0.467 5.023 4.556 0.001 0.000 0.353 81 H C 0.664 175.973 175.328 -0.031 0.000 1.136 81 H CA -0.554 55.490 56.048 -0.007 0.000 1.193 81 H CB 1.499 31.263 29.762 0.004 0.000 1.558 81 H HN 0.031 nan 8.280 nan 0.000 0.515 82 D N 1.282 121.728 120.400 0.077 0.000 2.194 82 D HA 0.070 4.711 4.640 0.001 0.000 0.204 82 D C 0.303 176.575 176.300 -0.047 0.000 0.964 82 D CA 0.800 54.799 54.000 -0.000 0.000 0.846 82 D CB 0.485 41.284 40.800 -0.002 0.000 0.962 82 D HN 0.501 nan 8.370 nan 0.000 0.490 83 A N 0.445 123.252 122.820 -0.022 0.000 2.449 83 A HA 0.559 4.880 4.320 0.001 0.000 0.302 83 A C -1.015 176.507 177.584 -0.104 0.000 1.048 83 A CA -0.531 51.427 52.037 -0.132 0.000 0.708 83 A CB 2.239 21.127 19.000 -0.187 0.000 1.274 83 A HN -0.087 nan 8.150 nan 0.000 0.410 84 V N 2.286 122.080 119.914 -0.200 0.000 2.482 84 V HA 0.430 4.551 4.120 0.001 0.000 0.295 84 V C -1.149 174.826 176.094 -0.198 0.000 1.026 84 V CA -0.275 61.949 62.300 -0.127 0.000 0.856 84 V CB 1.104 32.881 31.823 -0.077 0.000 1.001 84 V HN 0.743 nan 8.190 nan 0.000 0.424 85 F N 4.837 124.759 119.950 -0.047 0.000 2.404 85 F HA 0.569 5.097 4.527 0.001 0.000 0.345 85 F C 0.240 176.042 175.800 0.004 0.000 1.110 85 F CA -0.484 57.507 58.000 -0.016 0.000 1.130 85 F CB 1.239 40.226 39.000 -0.023 0.000 1.129 85 F HN 0.216 nan 8.300 nan 0.000 0.500 86 L N 4.083 125.428 121.223 0.202 0.000 2.295 86 L HA 0.544 4.884 4.340 0.001 0.000 0.281 86 L C 0.038 177.010 176.870 0.171 0.000 1.018 86 L CA -0.634 54.303 54.840 0.162 0.000 0.841 86 L CB 1.350 43.509 42.059 0.166 0.000 1.218 86 L HN 0.751 nan 8.230 nan 0.000 0.424 87 A N 6.063 128.962 122.820 0.131 0.000 3.219 87 A HA 0.635 4.956 4.320 0.001 0.000 0.314 87 A C -0.261 177.375 177.584 0.086 0.000 1.081 87 A CA -0.285 51.822 52.037 0.116 0.000 0.995 87 A CB 0.008 19.063 19.000 0.092 0.000 1.067 87 A HN 0.605 nan 8.150 nan 0.000 0.533 88 L N 0.070 121.353 121.223 0.099 0.000 2.313 88 L HA 0.544 4.885 4.340 0.001 0.000 0.268 88 L C -2.249 174.701 176.870 0.133 0.000 1.010 88 L CA -2.491 52.389 54.840 0.066 0.000 0.814 88 L CB 1.357 43.432 42.059 0.027 0.000 1.304 88 L HN 0.160 nan 8.230 nan 0.000 0.441 89 P HA 0.049 nan 4.420 nan 0.000 0.269 89 P C -0.653 176.775 177.300 0.214 0.000 1.209 89 P CA -0.182 63.014 63.100 0.160 0.000 0.776 89 P CB 0.169 31.927 31.700 0.095 0.000 0.876 90 H N 0.748 119.957 119.070 0.232 0.000 2.998 90 H HA 0.094 4.650 4.556 0.001 0.000 0.353 90 H C 0.919 176.334 175.328 0.146 0.000 1.099 90 H CA 0.608 56.783 56.048 0.211 0.000 1.393 90 H CB -0.278 29.646 29.762 0.271 0.000 1.343 90 H HN 0.808 nan 8.280 nan 0.000 0.609 91 G N 2.371 111.241 108.800 0.117 0.000 2.148 91 G HA2 -0.205 3.756 3.960 0.001 0.000 0.203 91 G HA3 -0.205 3.756 3.960 0.001 0.000 0.203 91 G C 0.479 175.194 174.900 -0.308 0.000 0.993 91 G CA 0.288 45.336 45.100 -0.085 0.000 0.661 91 G HN 0.818 nan 8.290 nan 0.000 0.518 92 H N -0.476 118.612 119.070 0.029 0.000 3.058 92 H HA 0.252 4.809 4.556 0.001 0.000 0.258 92 H C 2.321 177.688 175.328 0.065 0.000 1.015 92 H CA 0.813 56.883 56.048 0.036 0.000 1.210 92 H CB 0.481 30.264 29.762 0.034 0.000 1.481 92 H HN 0.362 nan 8.280 nan 0.000 0.492 93 S N 1.206 117.012 115.700 0.176 0.000 2.368 93 S HA -0.081 4.389 4.470 0.001 0.000 0.224 93 S C 2.423 177.195 174.600 0.287 0.000 1.029 93 S CA 0.945 59.285 58.200 0.234 0.000 0.988 93 S CB -0.029 63.322 63.200 0.251 0.000 0.838 93 S HN 0.474 nan 8.310 nan 0.000 0.462 94 A N 1.455 124.394 122.820 0.199 0.000 1.858 94 A HA -0.067 4.254 4.320 0.001 0.000 0.216 94 A C 2.361 180.042 177.584 0.161 0.000 1.190 94 A CA 1.683 53.862 52.037 0.236 0.000 0.617 94 A CB -1.100 17.908 19.000 0.014 0.000 0.827 94 A HN 0.321 nan 8.150 nan 0.000 0.443 95 V N -0.164 119.809 119.914 0.098 0.000 2.255 95 V HA -0.254 3.867 4.120 0.001 0.000 0.247 95 V C 2.532 178.686 176.094 0.101 0.000 1.051 95 V CA 1.977 64.326 62.300 0.083 0.000 1.018 95 V CB -0.824 31.039 31.823 0.067 0.000 0.641 95 V HN 0.484 nan 8.190 nan 0.000 0.445 96 L N 0.294 121.592 121.223 0.125 0.000 2.012 96 L HA -0.125 4.215 4.340 0.001 0.000 0.210 96 L C 2.586 179.522 176.870 0.111 0.000 1.073 96 L CA 2.415 57.323 54.840 0.114 0.000 0.748 96 L CB -1.597 40.538 42.059 0.126 0.000 0.891 96 L HN 0.339 nan 8.230 nan 0.000 0.431 97 A N -1.497 121.420 122.820 0.160 0.000 1.969 97 A HA -0.227 4.093 4.320 0.001 0.000 0.218 97 A C 2.167 179.802 177.584 0.085 0.000 1.169 97 A CA 1.305 53.428 52.037 0.144 0.000 0.635 97 A CB -0.414 18.759 19.000 0.289 0.000 0.810 97 A HN 0.543 nan 8.150 nan 0.000 0.445 98 Q N -0.471 119.387 119.800 0.097 0.000 2.170 98 Q HA -0.209 4.132 4.340 0.001 0.000 0.203 98 Q C 2.000 178.023 176.000 0.038 0.000 0.976 98 Q CA 1.666 57.506 55.803 0.062 0.000 0.858 98 Q CB -0.172 28.605 28.738 0.064 0.000 0.907 98 Q HN 0.786 nan 8.270 nan 0.000 0.433 99 Q N -0.302 119.523 119.800 0.042 0.000 2.432 99 Q HA 0.075 4.416 4.340 0.001 0.000 0.205 99 Q C 0.042 176.053 176.000 0.019 0.000 0.945 99 Q CA 0.318 56.139 55.803 0.030 0.000 0.924 99 Q CB 0.329 29.089 28.738 0.037 0.000 1.016 99 Q HN 0.301 nan 8.270 nan 0.000 0.503 100 L N -0.117 121.113 121.223 0.012 0.000 2.330 100 L HA 0.350 4.691 4.340 0.001 0.000 0.271 100 L C 0.209 177.059 176.870 -0.034 0.000 1.013 100 L CA -0.898 53.937 54.840 -0.008 0.000 0.816 100 L CB 1.722 43.774 42.059 -0.013 0.000 1.287 100 L HN -0.121 nan 8.230 nan 0.000 0.435 101 S N 1.219 116.891 115.700 -0.047 0.000 2.568 101 S HA 0.142 4.612 4.470 0.001 0.000 0.282 101 S C -1.613 172.925 174.600 -0.103 0.000 1.338 101 S CA -0.877 57.285 58.200 -0.063 0.000 1.045 101 S CB 0.814 63.979 63.200 -0.059 0.000 0.873 101 S HN 0.403 nan 8.310 nan 0.000 0.516 102 P HA -0.039 nan 4.420 nan 0.000 0.223 102 P C 0.902 178.101 177.300 -0.168 0.000 1.144 102 P CA 0.714 63.722 63.100 -0.154 0.000 0.783 102 P CB 0.175 31.802 31.700 -0.121 0.000 0.771 103 E N -0.972 119.150 120.200 -0.129 0.000 2.385 103 E HA -0.002 4.348 4.350 0.001 0.000 0.194 103 E C 0.066 176.585 176.600 -0.135 0.000 1.013 103 E CA 0.420 56.746 56.400 -0.123 0.000 0.866 103 E CB -0.882 28.765 29.700 -0.088 0.000 0.832 103 E HN 0.053 nan 8.360 nan 0.000 0.500 104 T N 1.715 116.188 114.554 -0.136 0.000 2.834 104 T HA 0.134 4.485 4.350 0.001 0.000 0.298 104 T C -0.136 174.436 174.700 -0.212 0.000 0.966 104 T CA -0.414 61.601 62.100 -0.141 0.000 1.141 104 T CB 0.445 69.251 68.868 -0.104 0.000 0.905 104 T HN 0.067 nan 8.240 nan 0.000 0.535 105 L N 5.965 127.053 121.223 -0.226 0.000 2.433 105 L HA 0.394 4.734 4.340 0.001 0.000 0.275 105 L C -0.657 176.010 176.870 -0.338 0.000 1.128 105 L CA 0.231 54.889 54.840 -0.303 0.000 0.875 105 L CB -0.445 41.430 42.059 -0.308 0.000 1.171 105 L HN 0.554 nan 8.230 nan 0.000 0.463 106 I N 6.621 126.951 120.570 -0.400 0.000 2.378 106 I HA 0.337 4.507 4.170 0.001 0.000 0.291 106 I C -0.698 175.216 176.117 -0.339 0.000 0.992 106 I CA -0.464 60.623 61.300 -0.355 0.000 1.154 106 I CB 1.412 39.211 38.000 -0.335 0.000 1.315 106 I HN 0.484 nan 8.210 nan 0.000 0.448 107 I N 5.376 125.769 120.570 -0.295 0.000 2.382 107 I HA 0.254 4.424 4.170 0.001 0.000 0.285 107 I C -0.553 175.588 176.117 0.039 0.000 1.007 107 I CA -0.252 60.928 61.300 -0.201 0.000 1.142 107 I CB 1.288 38.995 38.000 -0.489 0.000 1.289 107 I HN 0.390 nan 8.210 nan 0.000 0.453 108 D N 4.844 125.365 120.400 0.202 0.000 2.392 108 D HA 0.282 4.923 4.640 0.001 0.000 0.228 108 D C 0.678 177.105 176.300 0.211 0.000 1.074 108 D CA -0.363 53.793 54.000 0.260 0.000 0.838 108 D CB 1.332 42.359 40.800 0.379 0.000 1.067 108 D HN 0.573 nan 8.370 nan 0.000 0.511 109 C N 3.069 122.486 119.300 0.196 0.000 2.419 109 C HA 0.166 4.626 4.460 0.001 0.000 0.281 109 C C 1.636 176.733 174.990 0.179 0.000 1.336 109 C CA 0.556 59.675 59.018 0.169 0.000 1.770 109 C CB -1.046 26.791 27.740 0.162 0.000 1.929 109 C HN 0.679 nan 8.230 nan 0.000 0.509 110 G N -0.753 108.166 108.800 0.199 0.000 2.621 110 G HA2 0.428 4.389 3.960 0.001 0.000 0.271 110 G HA3 0.428 4.389 3.960 0.001 0.000 0.271 110 G C 0.936 175.961 174.900 0.208 0.000 1.236 110 G CA 0.335 45.572 45.100 0.227 0.000 0.958 110 G HN 0.432 nan 8.290 nan 0.000 0.512 111 A N -0.981 121.978 122.820 0.233 0.000 2.169 111 A HA 0.116 4.437 4.320 0.001 0.000 0.212 111 A C 1.817 179.415 177.584 0.025 0.000 1.153 111 A CA 1.275 53.421 52.037 0.181 0.000 0.756 111 A CB -0.187 18.922 19.000 0.181 0.000 0.813 111 A HN 0.501 nan 8.150 nan 0.000 0.471 112 D N -0.152 120.169 120.400 -0.131 0.000 2.133 112 D HA -0.155 4.485 4.640 0.001 0.000 0.195 112 D C 0.480 176.081 176.300 -1.164 0.000 0.997 112 D CA 1.437 55.010 54.000 -0.713 0.000 0.840 112 D CB -0.254 40.152 40.800 -0.656 0.000 0.947 112 D HN 0.546 nan 8.370 nan 0.000 0.452 113 F N -0.314 119.299 119.950 -0.563 0.000 2.684 113 F HA 0.311 4.838 4.527 0.001 0.000 0.298 113 F C 1.837 177.503 175.800 -0.223 0.000 1.120 113 F CA -0.343 57.278 58.000 -0.632 0.000 1.332 113 F CB 0.323 38.561 39.000 -1.271 0.000 0.986 113 F HN -0.234 nan 8.300 nan 0.000 0.524 114 R N -0.173 120.343 120.500 0.027 0.000 2.080 114 R HA 0.180 4.521 4.340 0.001 0.000 0.222 114 R C 0.470 176.826 176.300 0.092 0.000 1.107 114 R CA 0.594 56.804 56.100 0.184 0.000 0.980 114 R CB 0.105 30.567 30.300 0.270 0.000 0.879 114 R HN 0.196 nan 8.270 nan 0.000 0.439 115 L N 0.886 122.174 121.223 0.109 0.000 2.357 115 L HA 0.196 4.536 4.340 0.001 0.000 0.273 115 L C 1.171 178.114 176.870 0.121 0.000 1.080 115 L CA -0.243 54.656 54.840 0.099 0.000 0.803 115 L CB 1.633 43.799 42.059 0.177 0.000 1.174 115 L HN 0.163 nan 8.230 nan 0.000 0.443 116 T N -4.135 110.434 114.554 0.025 0.000 3.054 116 T HA 0.092 4.443 4.350 0.001 0.000 0.255 116 T C 0.153 174.839 174.700 -0.023 0.000 1.035 116 T CA -0.287 61.840 62.100 0.044 0.000 0.941 116 T CB 0.037 68.910 68.868 0.008 0.000 1.026 116 T HN 0.442 nan 8.240 nan 0.000 0.533 117 D N 0.838 121.159 120.400 -0.131 0.000 2.471 117 D HA 0.596 5.236 4.640 0.001 0.000 0.245 117 D C 1.087 177.183 176.300 -0.339 0.000 1.116 117 D CA -0.371 53.538 54.000 -0.151 0.000 0.853 117 D CB 1.818 42.584 40.800 -0.057 0.000 1.123 117 D HN 0.112 nan 8.370 nan 0.000 0.540 118 A N 3.566 126.158 122.820 -0.380 0.000 1.933 118 A HA -0.063 4.257 4.320 0.001 0.000 0.218 118 A C 2.023 179.577 177.584 -0.049 0.000 1.175 118 A CA 1.881 53.697 52.037 -0.370 0.000 0.628 118 A CB -0.270 18.716 19.000 -0.024 0.000 0.814 118 A HN 0.610 nan 8.150 nan 0.000 0.444 119 A N -0.598 122.215 122.820 -0.011 0.000 1.898 119 A HA 0.037 4.357 4.320 0.001 0.000 0.216 119 A C 2.223 179.856 177.584 0.081 0.000 1.181 119 A CA 1.675 53.737 52.037 0.042 0.000 0.620 119 A CB -0.877 18.141 19.000 0.029 0.000 0.819 119 A HN 0.365 nan 8.150 nan 0.000 0.442 120 V N -0.913 119.051 119.914 0.084 0.000 2.295 120 V HA -0.271 3.849 4.120 0.001 0.000 0.246 120 V C 2.277 178.523 176.094 0.253 0.000 1.049 120 V CA 1.832 64.239 62.300 0.179 0.000 1.024 120 V CB -1.001 30.887 31.823 0.108 0.000 0.648 120 V HN 0.858 nan 8.190 nan 0.000 0.447 121 W N 1.385 122.687 121.300 0.003 0.000 2.317 121 W HA -0.240 4.420 4.660 0.001 0.000 0.318 121 W C 2.281 178.905 176.519 0.174 0.000 1.227 121 W CA 2.408 59.795 57.345 0.070 0.000 1.269 121 W CB -0.301 29.086 29.460 -0.121 0.000 1.155 121 W HN 0.378 nan 8.180 nan 0.000 0.484 122 E N -0.269 120.063 120.200 0.221 0.000 2.077 122 E HA -0.270 4.081 4.350 0.001 0.000 0.193 122 E C 2.355 178.944 176.600 -0.018 0.000 0.989 122 E CA 1.436 57.912 56.400 0.127 0.000 0.800 122 E CB -0.507 29.279 29.700 0.144 0.000 0.746 122 E HN 0.197 nan 8.360 nan 0.000 0.452 123 R N -0.146 120.347 120.500 -0.012 0.000 2.091 123 R HA -0.163 4.177 4.340 0.001 0.000 0.238 123 R C 1.728 177.831 176.300 -0.327 0.000 1.136 123 R CA 1.509 57.516 56.100 -0.155 0.000 0.959 123 R CB -0.093 30.119 30.300 -0.146 0.000 0.856 123 R HN 0.156 nan 8.270 nan 0.000 0.437 124 F N -2.264 117.553 119.950 -0.223 0.000 2.656 124 F HA 0.093 4.620 4.527 0.001 0.000 0.291 124 F C 1.027 176.429 175.800 -0.664 0.000 1.122 124 F CA 0.393 58.165 58.000 -0.380 0.000 1.427 124 F CB 0.397 39.188 39.000 -0.348 0.000 1.125 124 F HN -0.002 nan 8.300 nan 0.000 0.583 125 Y N -0.921 119.066 120.300 -0.521 0.000 2.444 125 Y HA 0.337 4.888 4.550 0.001 0.000 0.252 125 Y C 1.757 177.466 175.900 -0.317 0.000 1.091 125 Y CA 0.163 57.866 58.100 -0.662 0.000 1.276 125 Y CB 0.411 37.955 38.460 -1.527 0.000 1.170 125 Y HN -0.057 nan 8.280 nan 0.000 0.517 126 G N 1.699 110.430 108.800 -0.116 0.000 2.273 126 G HA2 -0.218 3.743 3.960 0.001 0.000 0.280 126 G HA3 -0.218 3.743 3.960 0.001 0.000 0.280 126 G C -0.036 174.918 174.900 0.091 0.000 1.047 126 G CA 0.576 45.668 45.100 -0.014 0.000 0.869 126 G HN 0.503 nan 8.290 nan 0.000 0.502 127 S N -2.012 113.807 115.700 0.199 0.000 2.671 127 S HA 0.843 5.313 4.470 0.001 0.000 0.277 127 S C -0.042 174.800 174.600 0.403 0.000 1.165 127 S CA 0.226 58.603 58.200 0.295 0.000 0.822 127 S CB 1.450 64.873 63.200 0.371 0.000 1.150 127 S HN 1.809 nan 8.310 nan 0.000 0.479 128 S N 0.572 116.420 115.700 0.246 0.000 2.576 128 S HA 0.246 4.717 4.470 0.001 0.000 0.276 128 S C -0.004 174.617 174.600 0.035 0.000 1.339 128 S CA -0.553 57.745 58.200 0.163 0.000 1.039 128 S CB -0.192 63.040 63.200 0.053 0.000 0.902 128 S HN 0.825 nan 8.310 nan 0.000 0.516 129 H N 1.787 120.747 119.070 -0.183 0.000 2.767 129 H HA 0.324 4.881 4.556 0.001 0.000 0.316 129 H C 1.174 176.159 175.328 -0.571 0.000 1.059 129 H CA 0.003 55.682 56.048 -0.614 0.000 1.461 129 H CB 0.951 30.534 29.762 -0.298 0.000 1.475 129 H HN 0.879 nan 8.280 nan 0.000 0.531 130 A N 3.923 126.032 122.820 -1.185 0.000 2.014 130 A HA 0.227 4.548 4.320 0.001 0.000 0.218 130 A C 1.300 178.337 177.584 -0.911 0.000 1.163 130 A CA 1.087 52.495 52.037 -1.048 0.000 0.652 130 A CB -0.215 17.845 19.000 -1.567 0.000 0.808 130 A HN 1.088 nan 8.150 nan 0.000 0.449 131 G N -1.631 106.325 108.800 -1.407 0.000 2.342 131 G HA2 0.342 4.302 3.960 0.001 0.000 0.220 131 G HA3 0.342 4.302 3.960 0.001 0.000 0.220 131 G C -0.285 174.341 174.900 -0.456 0.000 1.243 131 G CA 0.063 44.727 45.100 -0.727 0.000 1.083 131 G HN 1.764 nan 8.290 nan 0.000 0.500 132 S N -1.340 114.352 115.700 -0.013 0.000 2.536 132 S HA 0.784 5.254 4.470 0.001 0.000 0.271 132 S C -1.458 173.302 174.600 0.266 0.000 1.134 132 S CA -0.625 57.631 58.200 0.093 0.000 0.897 132 S CB 2.119 65.383 63.200 0.107 0.000 1.094 132 S HN 1.191 nan 8.310 nan 0.000 0.473 133 W N 0.666 122.044 121.300 0.130 0.000 2.719 133 W HA 0.559 5.219 4.660 0.001 0.000 0.352 133 W C -2.832 173.719 176.519 0.055 0.000 1.085 133 W CA -2.556 54.795 57.345 0.011 0.000 1.187 133 W CB -0.292 29.112 29.460 -0.093 0.000 1.417 133 W HN 0.440 nan 8.180 nan 0.000 0.557 134 P HA -0.143 nan 4.420 nan 0.000 0.260 134 P C -0.660 176.778 177.300 0.231 0.000 1.172 134 P CA 0.534 63.735 63.100 0.168 0.000 0.760 134 P CB 0.072 31.809 31.700 0.063 0.000 0.773 135 Y N 2.846 123.188 120.300 0.070 0.000 2.393 135 Y HA 0.343 4.893 4.550 0.001 0.000 0.338 135 Y C 1.500 177.424 175.900 0.040 0.000 1.029 135 Y CA -0.106 58.031 58.100 0.061 0.000 1.239 135 Y CB 0.322 38.804 38.460 0.036 0.000 1.170 135 Y HN 0.498 nan 8.280 nan 0.000 0.515 136 G N 7.240 115.938 108.800 -0.171 0.000 3.392 136 G HA2 0.148 4.109 3.960 0.001 0.000 0.247 136 G HA3 0.148 4.109 3.960 0.001 0.000 0.247 136 G C -0.324 174.453 174.900 -0.205 0.000 1.161 136 G CA -0.253 44.761 45.100 -0.143 0.000 1.739 136 G HN 0.632 nan 8.290 nan 0.000 0.619 137 L N 0.713 121.834 121.223 -0.171 0.000 2.445 137 L HA 0.315 4.655 4.340 0.001 0.000 0.252 137 L C -1.719 175.162 176.870 0.017 0.000 1.105 137 L CA -2.090 52.697 54.840 -0.089 0.000 0.943 137 L CB 2.394 44.406 42.059 -0.078 0.000 1.277 137 L HN 0.033 nan 8.230 nan 0.000 0.465 138 P HA -0.164 nan 4.420 nan 0.000 0.218 138 P C 0.686 178.039 177.300 0.088 0.000 1.146 138 P CA 1.131 64.268 63.100 0.062 0.000 0.813 138 P CB 0.433 32.183 31.700 0.085 0.000 0.778 139 E N -1.099 119.178 120.200 0.129 0.000 2.358 139 E HA 0.007 4.357 4.350 0.001 0.000 0.195 139 E C 0.601 177.262 176.600 0.101 0.000 1.010 139 E CA 0.116 56.642 56.400 0.211 0.000 0.856 139 E CB -0.517 29.388 29.700 0.341 0.000 0.795 139 E HN 0.255 nan 8.360 nan 0.000 0.504 140 L N 2.200 123.381 121.223 -0.069 0.000 2.485 140 L HA 0.112 4.453 4.340 0.001 0.000 0.275 140 L C -2.041 174.646 176.870 -0.305 0.000 1.207 140 L CA -1.818 52.778 54.840 -0.406 0.000 0.855 140 L CB 0.120 42.055 42.059 -0.206 0.000 1.114 140 L HN -0.145 nan 8.230 nan 0.000 0.485 141 P HA 0.039 nan 4.420 nan 0.000 0.264 141 P C 0.694 177.929 177.300 -0.109 0.000 1.193 141 P CA 0.787 63.775 63.100 -0.187 0.000 0.763 141 P CB 0.812 32.410 31.700 -0.170 0.000 0.810 142 G N 2.841 111.611 108.800 -0.050 0.000 2.253 142 G HA2 -0.364 3.596 3.960 0.001 0.000 0.251 142 G HA3 -0.364 3.596 3.960 0.001 0.000 0.251 142 G C 1.220 176.115 174.900 -0.009 0.000 0.998 142 G CA 0.488 45.572 45.100 -0.026 0.000 0.621 142 G HN 0.652 nan 8.290 nan 0.000 0.524 143 A N 0.296 123.111 122.820 -0.008 0.000 1.898 143 A HA 0.184 4.505 4.320 0.001 0.000 0.216 143 A C 2.143 179.743 177.584 0.026 0.000 1.181 143 A CA 2.289 54.341 52.037 0.024 0.000 0.620 143 A CB -0.495 18.529 19.000 0.039 0.000 0.819 143 A HN 0.528 nan 8.150 nan 0.000 0.442 144 R N -0.355 120.160 120.500 0.025 0.000 2.091 144 R HA -0.171 4.169 4.340 0.001 0.000 0.238 144 R C 1.490 177.800 176.300 0.017 0.000 1.136 144 R CA 1.823 57.940 56.100 0.029 0.000 0.959 144 R CB -0.285 30.038 30.300 0.040 0.000 0.856 144 R HN 0.477 nan 8.270 nan 0.000 0.437 145 D N -0.020 120.387 120.400 0.012 0.000 2.144 145 D HA -0.163 4.477 4.640 0.001 0.000 0.199 145 D C 1.964 178.264 176.300 -0.001 0.000 0.984 145 D CA 0.993 54.996 54.000 0.005 0.000 0.834 145 D CB -0.086 40.716 40.800 0.003 0.000 0.955 145 D HN 0.262 nan 8.370 nan 0.000 0.465 146 Q N -0.047 119.755 119.800 0.004 0.000 2.167 146 Q HA -0.025 4.315 4.340 0.001 0.000 0.202 146 Q C 2.524 178.517 176.000 -0.011 0.000 0.970 146 Q CA 0.522 56.327 55.803 0.002 0.000 0.855 146 Q CB -0.063 28.688 28.738 0.022 0.000 0.911 146 Q HN 0.395 nan 8.270 nan 0.000 0.438 147 L N -0.111 121.107 121.223 -0.008 0.000 2.209 147 L HA 0.022 4.362 4.340 0.001 0.000 0.207 147 L C 0.985 177.828 176.870 -0.044 0.000 1.094 147 L CA 0.120 54.944 54.840 -0.026 0.000 0.790 147 L CB -0.059 41.993 42.059 -0.011 0.000 0.932 147 L HN -0.025 nan 8.230 nan 0.000 0.447 148 R N 0.845 121.328 120.500 -0.028 0.000 2.486 148 R HA 0.067 4.407 4.340 0.001 0.000 0.303 148 R C 1.182 177.450 176.300 -0.054 0.000 0.958 148 R CA 0.841 56.922 56.100 -0.033 0.000 1.077 148 R CB -0.075 30.218 30.300 -0.013 0.000 0.921 148 R HN 0.397 nan 8.270 nan 0.000 0.406 149 G N 2.234 110.989 108.800 -0.075 0.000 2.220 149 G HA2 -0.353 3.608 3.960 0.001 0.000 0.269 149 G HA3 -0.353 3.608 3.960 0.001 0.000 0.269 149 G C 0.515 175.344 174.900 -0.119 0.000 0.977 149 G CA 0.747 45.792 45.100 -0.091 0.000 0.634 149 G HN 0.657 nan 8.290 nan 0.000 0.539 150 T N -0.172 114.307 114.554 -0.126 0.000 2.855 150 T HA 0.416 4.766 4.350 0.001 0.000 0.322 150 T C 1.376 175.945 174.700 -0.219 0.000 1.088 150 T CA 0.485 62.487 62.100 -0.164 0.000 1.104 150 T CB 0.291 69.067 68.868 -0.154 0.000 0.996 150 T HN 0.214 nan 8.240 nan 0.000 0.549 151 R N 2.332 122.665 120.500 -0.278 0.000 2.543 151 R HA 0.252 4.592 4.340 0.001 0.000 0.323 151 R C -0.205 175.801 176.300 -0.491 0.000 1.002 151 R CA -0.163 55.737 56.100 -0.333 0.000 1.106 151 R CB 0.431 30.558 30.300 -0.289 0.000 1.280 151 R HN 0.419 nan 8.270 nan 0.000 0.549 152 R N 0.502 120.669 120.500 -0.555 0.000 2.564 152 R HA 0.534 4.875 4.340 0.001 0.000 0.284 152 R C -0.774 175.261 176.300 -0.442 0.000 1.031 152 R CA -0.541 55.026 56.100 -0.888 0.000 0.904 152 R CB 2.036 31.382 30.300 -1.591 0.000 1.199 152 R HN -0.036 nan 8.270 nan 0.000 0.443 153 I N 1.207 121.641 120.570 -0.226 0.000 2.607 153 I HA 0.434 4.605 4.170 0.001 0.000 0.290 153 I C -0.398 175.895 176.117 0.293 0.000 1.129 153 I CA -0.893 60.434 61.300 0.045 0.000 1.042 153 I CB 2.414 40.386 38.000 -0.046 0.000 1.242 153 I HN 0.596 nan 8.210 nan 0.000 0.421 154 A N 6.492 129.516 122.820 0.339 0.000 2.280 154 A HA 0.681 5.001 4.320 0.001 0.000 0.320 154 A C -0.318 177.343 177.584 0.127 0.000 1.366 154 A CA -0.482 51.739 52.037 0.306 0.000 0.938 154 A CB 0.435 19.642 19.000 0.345 0.000 1.157 154 A HN 0.447 nan 8.150 nan 0.000 0.536 155 V N 4.872 124.832 119.914 0.077 0.000 2.637 155 V HA 0.177 4.297 4.120 0.001 0.000 0.296 155 V C -1.949 174.066 176.094 -0.131 0.000 1.046 155 V CA -1.051 61.220 62.300 -0.048 0.000 1.066 155 V CB 0.874 32.712 31.823 0.024 0.000 0.968 155 V HN 0.742 nan 8.190 nan 0.000 0.483 156 P HA 0.209 nan 4.420 nan 0.000 0.272 156 P C 0.284 177.515 177.300 -0.114 0.000 1.240 156 P CA 0.032 62.913 63.100 -0.365 0.000 0.791 156 P CB 0.433 31.785 31.700 -0.580 0.000 0.978 157 G N -0.090 108.653 108.800 -0.096 0.000 2.614 157 G HA2 0.095 4.055 3.960 0.001 0.000 0.239 157 G HA3 0.095 4.055 3.960 0.001 0.000 0.239 157 G C 1.361 176.159 174.900 -0.170 0.000 1.240 157 G CA -0.317 44.658 45.100 -0.209 0.000 0.842 157 G HN 0.754 nan 8.290 nan 0.000 0.584 158 C N -0.079 119.186 119.300 -0.057 0.000 2.453 158 C HA -0.016 4.445 4.460 0.001 0.000 0.277 158 C C 2.170 177.118 174.990 -0.070 0.000 1.262 158 C CA 0.736 59.708 59.018 -0.077 0.000 1.718 158 C CB -1.477 26.199 27.740 -0.107 0.000 2.031 158 C HN 0.653 nan 8.230 nan 0.000 0.480 159 Y N 2.679 123.010 120.300 0.052 0.000 2.145 159 Y HA 0.036 4.586 4.550 0.000 0.000 0.286 159 Y C 0.227 176.045 175.900 -0.137 0.000 1.145 159 Y CA 1.951 60.057 58.100 0.011 0.000 1.148 159 Y CB -2.172 36.322 38.460 0.056 0.000 0.981 159 Y HN 0.255 nan 8.280 nan 0.000 0.507 160 P HA -0.152 nan 4.420 nan 0.000 0.216 160 P C 1.564 178.888 177.300 0.040 0.000 1.150 160 P CA 2.413 65.476 63.100 -0.062 0.000 0.843 160 P CB -0.133 31.522 31.700 -0.075 0.000 0.787 161 T N -0.525 114.039 114.554 0.017 0.000 2.652 161 T HA -0.197 4.153 4.350 0.001 0.000 0.267 161 T C 1.888 176.641 174.700 0.088 0.000 1.039 161 T CA 1.891 64.015 62.100 0.040 0.000 1.153 161 T CB -1.030 67.827 68.868 -0.018 0.000 0.863 161 T HN 0.066 nan 8.240 nan 0.000 0.428 162 A N 1.431 124.301 122.820 0.083 0.000 1.858 162 A HA 0.175 4.496 4.320 0.001 0.000 0.216 162 A C 2.674 180.346 177.584 0.147 0.000 1.190 162 A CA 1.922 54.026 52.037 0.113 0.000 0.617 162 A CB -1.245 17.826 19.000 0.120 0.000 0.827 162 A HN 0.509 nan 8.150 nan 0.000 0.443 163 A N -0.230 122.673 122.820 0.139 0.000 1.883 163 A HA -0.090 4.231 4.320 0.001 0.000 0.217 163 A C 2.210 179.905 177.584 0.185 0.000 1.186 163 A CA 1.627 53.748 52.037 0.140 0.000 0.624 163 A CB -0.706 18.334 19.000 0.067 0.000 0.822 163 A HN 0.476 nan 8.150 nan 0.000 0.444 164 L N -0.761 120.578 121.223 0.194 0.000 2.046 164 L HA -0.176 4.164 4.340 0.001 0.000 0.208 164 L C 2.586 179.716 176.870 0.434 0.000 1.077 164 L CA 1.103 56.113 54.840 0.285 0.000 0.747 164 L CB -0.539 41.673 42.059 0.255 0.000 0.896 164 L HN 0.375 nan 8.230 nan 0.000 0.432 165 L N -0.505 120.945 121.223 0.378 0.000 2.083 165 L HA -0.175 4.166 4.340 0.001 0.000 0.209 165 L C 2.851 179.955 176.870 0.390 0.000 1.083 165 L CA 1.028 56.125 54.840 0.428 0.000 0.752 165 L CB -0.700 41.511 42.059 0.253 0.000 0.899 165 L HN 0.239 nan 8.230 nan 0.000 0.433 166 A N -0.255 122.750 122.820 0.309 0.000 1.933 166 A HA -0.112 4.209 4.320 0.001 0.000 0.218 166 A C 2.166 180.006 177.584 0.428 0.000 1.175 166 A CA 1.503 53.726 52.037 0.311 0.000 0.628 166 A CB -0.312 18.805 19.000 0.194 0.000 0.814 166 A HN 0.407 nan 8.150 nan 0.000 0.444 167 L N -2.057 119.380 121.223 0.358 0.000 2.500 167 L HA 0.126 4.467 4.340 0.001 0.000 0.219 167 L C 2.288 179.293 176.870 0.224 0.000 1.057 167 L CA 0.534 55.586 54.840 0.353 0.000 0.854 167 L CB -0.277 41.949 42.059 0.277 0.000 1.078 167 L HN 0.548 nan 8.230 nan 0.000 0.480 168 F N 1.590 121.627 119.950 0.144 0.000 2.134 168 F HA 0.000 4.528 4.527 0.001 0.000 0.299 168 F C -0.781 174.946 175.800 -0.122 0.000 1.097 168 F CA 0.701 58.715 58.000 0.024 0.000 1.264 168 F CB -2.420 36.604 39.000 0.039 0.000 1.001 168 F HN 0.010 nan 8.300 nan 0.000 0.479 169 P HA -0.125 nan 4.420 nan 0.000 0.216 169 P C 1.839 178.791 177.300 -0.580 0.000 1.153 169 P CA 2.587 65.054 63.100 -1.055 0.000 0.848 169 P CB -0.297 30.255 31.700 -1.914 0.000 0.787 170 A N -0.700 121.877 122.820 -0.405 0.000 1.877 170 A HA -0.178 4.143 4.320 0.001 0.000 0.216 170 A C 2.149 179.632 177.584 -0.168 0.000 1.186 170 A CA 1.493 53.387 52.037 -0.238 0.000 0.620 170 A CB -1.662 17.109 19.000 -0.381 0.000 0.822 170 A HN 0.141 nan 8.150 nan 0.000 0.443 171 L N -0.349 120.830 121.223 -0.073 0.000 2.056 171 L HA 0.009 4.349 4.340 0.001 0.000 0.207 171 L C 2.697 179.562 176.870 -0.008 0.000 1.078 171 L CA 2.027 56.858 54.840 -0.015 0.000 0.749 171 L CB -0.768 41.323 42.059 0.052 0.000 0.901 171 L HN 0.343 nan 8.230 nan 0.000 0.433 172 A N -0.629 122.200 122.820 0.014 0.000 1.972 172 A HA -0.052 4.269 4.320 0.001 0.000 0.219 172 A C 2.222 179.793 177.584 -0.022 0.000 1.169 172 A CA 1.477 53.529 52.037 0.026 0.000 0.635 172 A CB -0.955 18.109 19.000 0.106 0.000 0.810 172 A HN 0.500 nan 8.150 nan 0.000 0.446 173 A N -1.292 121.487 122.820 -0.069 0.000 2.238 173 A HA 0.304 4.624 4.320 0.001 0.000 0.208 173 A C 0.724 178.270 177.584 -0.064 0.000 1.177 173 A CA 0.947 52.938 52.037 -0.076 0.000 0.804 173 A CB -0.508 18.425 19.000 -0.112 0.000 0.823 173 A HN 0.542 nan 8.150 nan 0.000 0.482 174 D N -1.636 118.732 120.400 -0.055 0.000 2.708 174 D HA -0.161 4.480 4.640 0.001 0.000 0.236 174 D C 0.317 176.580 176.300 -0.061 0.000 1.146 174 D CA 0.874 54.847 54.000 -0.046 0.000 0.662 174 D CB -1.454 39.328 40.800 -0.029 0.000 1.059 174 D HN 0.477 nan 8.370 nan 0.000 0.428 175 L N -0.375 120.790 121.223 -0.098 0.000 2.693 175 L HA 0.299 4.639 4.340 0.001 0.000 0.235 175 L C 1.122 177.902 176.870 -0.151 0.000 1.127 175 L CA -0.062 54.704 54.840 -0.124 0.000 0.914 175 L CB -0.085 41.877 42.059 -0.161 0.000 1.193 175 L HN 0.284 nan 8.230 nan 0.000 0.502 176 I N -5.215 115.279 120.570 -0.125 0.000 3.074 176 I HA 0.481 4.652 4.170 0.001 0.000 0.310 176 I C -0.531 175.574 176.117 -0.020 0.000 1.153 176 I CA -1.076 60.175 61.300 -0.081 0.000 0.993 176 I CB 1.774 39.712 38.000 -0.104 0.000 1.237 176 I HN -0.264 nan 8.210 nan 0.000 0.443 177 E N 3.446 123.654 120.200 0.014 0.000 2.404 177 E HA 0.159 4.509 4.350 0.001 0.000 0.261 177 E C -1.912 174.709 176.600 0.035 0.000 1.074 177 E CA -1.670 54.744 56.400 0.024 0.000 0.917 177 E CB 0.519 30.239 29.700 0.033 0.000 0.965 177 E HN 0.474 nan 8.360 nan 0.000 0.433 178 P HA 0.072 nan 4.420 nan 0.000 0.253 178 P C -0.418 176.909 177.300 0.044 0.000 1.260 178 P CA 0.244 63.366 63.100 0.037 0.000 0.800 178 P CB 0.359 32.075 31.700 0.026 0.000 1.162 179 A N 1.005 123.853 122.820 0.047 0.000 2.253 179 A HA 0.518 4.838 4.320 0.001 0.000 0.316 179 A C 0.199 177.823 177.584 0.067 0.000 1.327 179 A CA -0.539 51.528 52.037 0.051 0.000 0.917 179 A CB 0.458 19.484 19.000 0.043 0.000 1.162 179 A HN 0.080 nan 8.150 nan 0.000 0.535 180 V N 0.601 120.559 119.914 0.074 0.000 2.815 180 V HA 0.900 5.020 4.120 0.001 0.000 0.314 180 V C -0.188 175.957 176.094 0.085 0.000 1.064 180 V CA -0.386 61.970 62.300 0.093 0.000 0.952 180 V CB 1.725 33.615 31.823 0.112 0.000 1.020 180 V HN 0.604 nan 8.190 nan 0.000 0.439 181 T N 3.257 117.863 114.554 0.085 0.000 2.812 181 T HA 0.691 5.042 4.350 0.001 0.000 0.282 181 T C -0.718 174.033 174.700 0.085 0.000 0.990 181 T CA -0.341 61.802 62.100 0.072 0.000 0.960 181 T CB 1.474 70.368 68.868 0.044 0.000 0.948 181 T HN 0.781 nan 8.240 nan 0.000 0.438 182 V N 3.943 123.924 119.914 0.111 0.000 2.483 182 V HA 0.517 4.637 4.120 0.001 0.000 0.297 182 V C -0.526 175.616 176.094 0.081 0.000 1.027 182 V CA -0.783 61.605 62.300 0.148 0.000 0.855 182 V CB 1.917 33.898 31.823 0.264 0.000 0.995 182 V HN 0.702 nan 8.190 nan 0.000 0.424 183 V N 4.104 124.033 119.914 0.025 0.000 2.350 183 V HA 0.832 4.952 4.120 0.001 0.000 0.285 183 V C 0.245 176.339 176.094 -0.000 0.000 1.014 183 V CA -0.401 61.859 62.300 -0.066 0.000 0.831 183 V CB 1.548 33.331 31.823 -0.067 0.000 1.000 183 V HN 0.982 nan 8.190 nan 0.000 0.433 184 A N 4.837 127.651 122.820 -0.011 0.000 2.343 184 A HA 0.890 5.210 4.320 0.001 0.000 0.316 184 A C -0.397 177.289 177.584 0.169 0.000 1.104 184 A CA -0.620 51.515 52.037 0.164 0.000 0.768 184 A CB 1.774 21.023 19.000 0.414 0.000 1.213 184 A HN 1.209 nan 8.150 nan 0.000 0.456 185 V N 0.396 120.415 119.914 0.173 0.000 2.743 185 V HA 0.890 5.010 4.120 0.001 0.000 0.301 185 V C 0.144 176.375 176.094 0.229 0.000 1.057 185 V CA -0.214 62.189 62.300 0.171 0.000 1.006 185 V CB 1.368 33.249 31.823 0.097 0.000 1.024 185 V HN 1.083 nan 8.190 nan 0.000 0.473 186 S N 2.163 118.000 115.700 0.229 0.000 2.540 186 S HA 0.750 5.221 4.470 0.001 0.000 0.275 186 S C 0.153 174.815 174.600 0.103 0.000 1.123 186 S CA 0.040 58.331 58.200 0.153 0.000 0.907 186 S CB 1.345 64.659 63.200 0.190 0.000 1.081 186 S HN 1.715 nan 8.310 nan 0.000 0.476 187 G N 1.346 110.169 108.800 0.038 0.000 2.699 187 G HA2 0.298 4.258 3.960 0.001 0.000 0.246 187 G HA3 0.298 4.258 3.960 0.001 0.000 0.246 187 G C 1.179 176.094 174.900 0.024 0.000 1.219 187 G CA 0.275 45.385 45.100 0.015 0.000 0.866 187 G HN 1.036 nan 8.290 nan 0.000 0.572 188 T N -2.597 111.964 114.554 0.012 0.000 3.088 188 T HA -0.081 4.269 4.350 0.001 0.000 0.259 188 T C 2.368 177.097 174.700 0.048 0.000 1.122 188 T CA 1.225 63.343 62.100 0.029 0.000 1.095 188 T CB -0.232 68.651 68.868 0.025 0.000 0.930 188 T HN 0.653 nan 8.240 nan 0.000 0.508 189 S N 1.218 116.912 115.700 -0.011 0.000 2.442 189 S HA 0.080 4.550 4.470 0.001 0.000 0.236 189 S C 2.299 176.961 174.600 0.104 0.000 1.007 189 S CA 0.715 58.896 58.200 -0.031 0.000 0.965 189 S CB -1.208 61.807 63.200 -0.308 0.000 0.773 189 S HN 0.618 nan 8.310 nan 0.000 0.504 190 G N 1.030 109.871 108.800 0.067 0.000 2.470 190 G HA2 0.158 4.119 3.960 0.001 0.000 0.220 190 G HA3 0.158 4.119 3.960 0.001 0.000 0.220 190 G C 1.312 176.305 174.900 0.154 0.000 1.121 190 G CA 0.470 45.627 45.100 0.094 0.000 0.766 190 G HN 0.793 nan 8.290 nan 0.000 0.553 191 A N -0.386 122.522 122.820 0.146 0.000 2.251 191 A HA 0.559 4.880 4.320 0.001 0.000 0.209 191 A C 1.468 179.129 177.584 0.128 0.000 1.187 191 A CA 1.147 53.258 52.037 0.123 0.000 0.823 191 A CB -0.497 18.536 19.000 0.056 0.000 0.846 191 A HN 1.702 nan 8.150 nan 0.000 0.486 192 G N 0.158 109.077 108.800 0.199 0.000 2.796 192 G HA2 -0.212 3.748 3.960 0.001 0.000 0.571 192 G HA3 -0.212 3.748 3.960 0.001 0.000 0.571 192 G C 0.347 175.224 174.900 -0.038 0.000 1.370 192 G CA -0.061 45.113 45.100 0.122 0.000 0.856 192 G HN 1.097 nan 8.290 nan 0.000 0.538 193 R N -0.026 120.250 120.500 -0.374 0.000 2.393 193 R HA 0.591 4.931 4.340 0.001 0.000 0.244 193 R C 1.047 177.230 176.300 -0.195 0.000 0.920 193 R CA 0.808 56.639 56.100 -0.449 0.000 1.076 193 R CB 0.162 29.872 30.300 -0.983 0.000 1.119 193 R HN 1.677 nan 8.270 nan 0.000 0.524 194 A N 1.743 124.492 122.820 -0.118 0.000 2.546 194 A HA 0.413 4.733 4.320 0.001 0.000 0.243 194 A C 0.400 177.960 177.584 -0.040 0.000 1.063 194 A CA 0.162 52.160 52.037 -0.064 0.000 0.757 194 A CB 0.095 19.073 19.000 -0.037 0.000 0.991 194 A HN 0.533 nan 8.150 nan 0.000 0.503 195 A N 3.566 126.367 122.820 -0.032 0.000 2.438 195 A HA 0.530 4.850 4.320 0.001 0.000 0.280 195 A C 0.805 178.381 177.584 -0.013 0.000 1.160 195 A CA 0.585 52.611 52.037 -0.018 0.000 0.821 195 A CB -0.612 18.378 19.000 -0.016 0.000 1.101 195 A HN 1.635 nan 8.150 nan 0.000 0.515 196 T N -0.794 113.754 114.554 -0.010 0.000 2.907 196 T HA 0.505 4.856 4.350 0.001 0.000 0.292 196 T C 1.131 175.825 174.700 -0.010 0.000 1.043 196 T CA 0.104 62.197 62.100 -0.011 0.000 1.003 196 T CB 1.191 70.051 68.868 -0.014 0.000 1.084 196 T HN 0.788 nan 8.240 nan 0.000 0.483 197 T N -0.549 113.999 114.554 -0.010 0.000 2.788 197 T HA -0.104 4.246 4.350 0.001 0.000 0.268 197 T C 1.157 175.850 174.700 -0.011 0.000 1.044 197 T CA 1.308 63.403 62.100 -0.009 0.000 1.139 197 T CB -0.628 68.235 68.868 -0.008 0.000 0.867 197 T HN 0.643 nan 8.240 nan 0.000 0.454 198 D N 1.093 121.482 120.400 -0.018 0.000 2.350 198 D HA 0.088 4.728 4.640 0.001 0.000 0.216 198 D C 1.537 177.819 176.300 -0.029 0.000 0.968 198 D CA 0.499 54.483 54.000 -0.026 0.000 0.894 198 D CB -0.085 40.690 40.800 -0.041 0.000 0.909 198 D HN 0.419 nan 8.370 nan 0.000 0.520 199 L N 0.119 121.330 121.223 -0.020 0.000 2.693 199 L HA 0.197 4.537 4.340 0.001 0.000 0.235 199 L C 0.582 177.456 176.870 0.006 0.000 1.127 199 L CA -0.191 54.643 54.840 -0.010 0.000 0.914 199 L CB 0.440 42.499 42.059 -0.000 0.000 1.193 199 L HN -0.138 nan 8.230 nan 0.000 0.502 200 L N 0.091 121.315 121.223 0.002 0.000 2.485 200 L HA 0.052 4.392 4.340 0.001 0.000 0.275 200 L C 1.805 178.679 176.870 0.007 0.000 1.207 200 L CA 0.135 54.979 54.840 0.007 0.000 0.855 200 L CB 0.900 42.961 42.059 0.002 0.000 1.114 200 L HN 0.170 nan 8.230 nan 0.000 0.485 201 G N 2.324 111.131 108.800 0.011 0.000 2.556 201 G HA2 -0.360 3.601 3.960 0.001 0.000 0.220 201 G HA3 -0.360 3.601 3.960 0.001 0.000 0.220 201 G C 1.507 176.411 174.900 0.005 0.000 1.156 201 G CA 0.992 46.097 45.100 0.009 0.000 0.766 201 G HN 0.846 nan 8.290 nan 0.000 0.583 202 A N -0.066 122.756 122.820 0.004 0.000 2.070 202 A HA 0.044 4.364 4.320 0.001 0.000 0.220 202 A C 2.260 179.845 177.584 0.002 0.000 1.159 202 A CA 1.898 53.936 52.037 0.003 0.000 0.656 202 A CB -0.173 18.828 19.000 0.002 0.000 0.800 202 A HN 0.335 nan 8.150 nan 0.000 0.453 203 E N -0.455 119.746 120.200 0.001 0.000 2.086 203 E HA -0.036 4.315 4.350 0.001 0.000 0.190 203 E C 2.169 178.769 176.600 0.001 0.000 0.975 203 E CA 1.201 57.601 56.400 -0.001 0.000 0.813 203 E CB -0.384 29.314 29.700 -0.004 0.000 0.768 203 E HN 0.385 nan 8.360 nan 0.000 0.457 204 V N 1.564 121.479 119.914 0.001 0.000 2.446 204 V HA -0.025 4.095 4.120 0.001 0.000 0.244 204 V C 1.498 177.596 176.094 0.007 0.000 1.039 204 V CA 0.334 62.636 62.300 0.004 0.000 1.045 204 V CB -0.092 31.733 31.823 0.004 0.000 0.681 204 V HN 0.130 nan 8.190 nan 0.000 0.459 205 I N 1.471 122.045 120.570 0.005 0.000 2.752 205 I HA 0.204 4.375 4.170 0.001 0.000 0.289 205 I C 1.520 177.640 176.117 0.005 0.000 1.197 205 I CA 1.324 62.627 61.300 0.005 0.000 1.432 205 I CB -0.039 37.963 38.000 0.003 0.000 1.359 205 I HN 0.470 nan 8.210 nan 0.000 0.571 206 G N 3.901 112.705 108.800 0.006 0.000 2.155 206 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 206 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 206 G C 0.184 175.089 174.900 0.008 0.000 0.983 206 G CA 0.418 45.521 45.100 0.006 0.000 0.676 206 G HN 0.728 nan 8.290 nan 0.000 0.528 207 S N -1.042 114.665 115.700 0.010 0.000 2.569 207 S HA 0.918 5.389 4.470 0.001 0.000 0.280 207 S C -0.296 174.316 174.600 0.020 0.000 1.111 207 S CA 0.652 58.860 58.200 0.013 0.000 0.887 207 S CB 1.834 65.040 63.200 0.011 0.000 1.095 207 S HN 1.888 nan 8.310 nan 0.000 0.476 208 A N 2.883 125.717 122.820 0.023 0.000 2.449 208 A HA 0.937 5.257 4.320 0.001 0.000 0.302 208 A C -0.927 176.681 177.584 0.040 0.000 1.048 208 A CA -0.935 51.123 52.037 0.035 0.000 0.708 208 A CB 1.291 20.309 19.000 0.030 0.000 1.274 208 A HN 0.983 nan 8.150 nan 0.000 0.410 209 R N 1.156 121.696 120.500 0.066 0.000 2.535 209 R HA 0.731 5.072 4.340 0.001 0.000 0.274 209 R C -0.490 175.887 176.300 0.129 0.000 1.090 209 R CA -0.328 55.818 56.100 0.076 0.000 0.930 209 R CB 1.428 31.769 30.300 0.067 0.000 1.223 209 R HN 1.158 nan 8.270 nan 0.000 0.441 210 A N 2.777 125.637 122.820 0.066 0.000 2.386 210 A HA 0.565 4.885 4.320 0.001 0.000 0.248 210 A C -0.880 176.774 177.584 0.117 0.000 1.082 210 A CA -0.270 51.776 52.037 0.016 0.000 0.789 210 A CB 0.130 19.076 19.000 -0.089 0.000 1.025 210 A HN 0.801 nan 8.150 nan 0.000 0.490 211 Y N -1.812 118.448 120.300 -0.067 0.000 2.609 211 Y HA 0.557 5.107 4.550 0.000 0.000 0.336 211 Y C -0.196 175.685 175.900 -0.031 0.000 1.129 211 Y CA -1.591 56.491 58.100 -0.030 0.000 1.040 211 Y CB 0.729 39.195 38.460 0.010 0.000 1.310 211 Y HN 0.635 nan 8.280 nan 0.000 0.460 212 N N 0.973 119.723 118.700 0.084 0.000 2.696 212 N HA -0.218 4.522 4.740 0.001 0.000 0.256 212 N C -0.658 174.797 175.510 -0.090 0.000 1.031 212 N CA 1.296 54.359 53.050 0.022 0.000 0.730 212 N CB -1.251 37.310 38.487 0.123 0.000 0.894 212 N HN 0.894 nan 8.380 nan 0.000 0.544 213 I N -4.552 115.962 120.570 -0.092 0.000 3.078 213 I HA 0.632 4.802 4.170 0.001 0.000 0.318 213 I C 1.321 177.399 176.117 -0.065 0.000 1.016 213 I CA -0.433 60.788 61.300 -0.132 0.000 1.130 213 I CB 0.949 38.875 38.000 -0.122 0.000 1.397 213 I HN 0.164 nan 8.210 nan 0.000 0.570 214 A N 2.194 124.976 122.820 -0.063 0.000 2.822 214 A HA 0.013 4.333 4.320 0.001 0.000 0.287 214 A C 1.426 179.024 177.584 0.023 0.000 1.479 214 A CA 1.162 53.187 52.037 -0.020 0.000 0.779 214 A CB -2.339 16.648 19.000 -0.021 0.000 1.022 214 A HN 2.692 nan 8.150 nan 0.000 0.532 215 G N -3.642 105.195 108.800 0.060 0.000 2.176 215 G HA2 -0.057 3.903 3.960 0.001 0.000 0.232 215 G HA3 -0.057 3.903 3.960 0.001 0.000 0.232 215 G C 1.648 176.685 174.900 0.228 0.000 0.986 215 G CA 1.278 46.469 45.100 0.152 0.000 0.643 215 G HN 2.210 nan 8.290 nan 0.000 0.522 216 V N -1.598 118.398 119.914 0.137 0.000 2.871 216 V HA 0.310 4.430 4.120 0.001 0.000 0.256 216 V C 1.264 177.475 176.094 0.194 0.000 1.082 216 V CA 1.453 63.825 62.300 0.119 0.000 1.105 216 V CB -0.546 31.279 31.823 0.003 0.000 0.713 216 V HN 0.591 nan 8.190 nan 0.000 0.473 217 H N 0.709 119.851 119.070 0.119 0.000 2.886 217 H HA 0.293 4.850 4.556 0.001 0.000 0.329 217 H C 1.513 176.895 175.328 0.089 0.000 1.044 217 H CA 0.288 56.391 56.048 0.092 0.000 1.456 217 H CB 0.704 30.538 29.762 0.120 0.000 1.464 217 H HN 0.172 nan 8.280 nan 0.000 0.573 218 R N 2.090 122.479 120.500 -0.184 0.000 2.200 218 R HA -0.136 4.205 4.340 0.001 0.000 0.234 218 R C 1.055 177.393 176.300 0.063 0.000 1.127 218 R CA 0.993 56.980 56.100 -0.187 0.000 0.989 218 R CB -0.005 30.002 30.300 -0.490 0.000 0.869 218 R HN 0.723 nan 8.270 nan 0.000 0.459 219 H N -0.762 118.492 119.070 0.306 0.000 2.547 219 H HA 0.057 4.613 4.556 0.001 0.000 0.272 219 H C 1.733 176.926 175.328 -0.225 0.000 0.989 219 H CA 0.870 56.942 56.048 0.039 0.000 1.214 219 H CB -0.119 29.618 29.762 -0.042 0.000 1.389 219 H HN 0.106 nan 8.280 nan 0.000 0.577 220 T N 2.034 116.558 114.554 -0.050 0.000 2.622 220 T HA -0.110 4.240 4.350 0.001 0.000 0.266 220 T C -0.432 174.142 174.700 -0.210 0.000 1.047 220 T CA 1.765 63.799 62.100 -0.110 0.000 1.159 220 T CB -1.027 67.874 68.868 0.055 0.000 0.863 220 T HN 0.414 nan 8.240 nan 0.000 0.422 221 P HA -0.047 nan 4.420 nan 0.000 0.220 221 P C 1.340 178.528 177.300 -0.187 0.000 1.148 221 P CA 1.136 64.030 63.100 -0.343 0.000 0.803 221 P CB 0.036 31.368 31.700 -0.614 0.000 0.782 222 E N 0.088 120.200 120.200 -0.146 0.000 2.072 222 E HA -0.118 4.233 4.350 0.001 0.000 0.191 222 E C 2.126 178.669 176.600 -0.095 0.000 0.985 222 E CA 0.764 57.114 56.400 -0.083 0.000 0.801 222 E CB -0.430 29.267 29.700 -0.005 0.000 0.750 222 E HN 0.151 nan 8.360 nan 0.000 0.452 223 I N 0.927 121.430 120.570 -0.113 0.000 2.226 223 I HA -0.274 3.896 4.170 0.001 0.000 0.245 223 I C 2.569 178.654 176.117 -0.053 0.000 1.100 223 I CA 1.025 62.274 61.300 -0.084 0.000 1.374 223 I CB -0.352 37.567 38.000 -0.134 0.000 1.057 223 I HN 0.168 nan 8.210 nan 0.000 0.413 224 A N 0.136 122.917 122.820 -0.065 0.000 1.883 224 A HA -0.309 4.011 4.320 0.001 0.000 0.217 224 A C 2.336 179.890 177.584 -0.049 0.000 1.186 224 A CA 2.042 54.055 52.037 -0.041 0.000 0.624 224 A CB -0.799 18.177 19.000 -0.041 0.000 0.822 224 A HN 0.526 nan 8.150 nan 0.000 0.444 225 Q N -0.713 119.037 119.800 -0.083 0.000 2.030 225 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 225 Q C 2.109 178.036 176.000 -0.122 0.000 0.986 225 Q CA 1.878 57.617 55.803 -0.107 0.000 0.843 225 Q CB -0.594 28.054 28.738 -0.150 0.000 0.904 225 Q HN 0.578 nan 8.270 nan 0.000 0.420 226 G N 0.991 109.710 108.800 -0.135 0.000 2.440 226 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 226 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 226 G C 1.392 176.271 174.900 -0.036 0.000 1.154 226 G CA 0.897 45.936 45.100 -0.102 0.000 0.767 226 G HN 0.330 nan 8.290 nan 0.000 0.552 227 L N -0.611 120.612 121.223 0.001 0.000 2.109 227 L HA 0.060 4.401 4.340 0.001 0.000 0.207 227 L C 3.095 179.972 176.870 0.012 0.000 1.086 227 L CA 0.576 55.438 54.840 0.037 0.000 0.760 227 L CB -0.301 41.791 42.059 0.055 0.000 0.910 227 L HN 0.133 nan 8.230 nan 0.000 0.437 228 R N 0.055 120.549 120.500 -0.011 0.000 2.120 228 R HA -0.129 4.211 4.340 0.001 0.000 0.234 228 R C 2.302 178.589 176.300 -0.022 0.000 1.123 228 R CA 1.203 57.295 56.100 -0.014 0.000 0.975 228 R CB -0.329 29.958 30.300 -0.021 0.000 0.866 228 R HN 0.332 nan 8.270 nan 0.000 0.446 229 A N 0.516 123.312 122.820 -0.040 0.000 2.121 229 A HA -0.081 4.239 4.320 0.001 0.000 0.218 229 A C 1.930 179.491 177.584 -0.039 0.000 1.154 229 A CA 1.416 53.424 52.037 -0.049 0.000 0.679 229 A CB -0.112 18.840 19.000 -0.079 0.000 0.795 229 A HN 0.277 nan 8.150 nan 0.000 0.458 230 V N -4.738 115.164 119.914 -0.019 0.000 3.578 230 V HA 0.365 4.485 4.120 0.001 0.000 0.290 230 V C 0.475 176.576 176.094 0.012 0.000 1.376 230 V CA 0.732 63.033 62.300 0.001 0.000 1.083 230 V CB -0.338 31.512 31.823 0.044 0.000 0.911 230 V HN 0.293 nan 8.190 nan 0.000 0.433 231 T N 0.825 115.383 114.554 0.007 0.000 2.864 231 T HA 0.446 4.796 4.350 0.001 0.000 0.299 231 T C -0.333 174.368 174.700 0.001 0.000 1.166 231 T CA 0.367 62.471 62.100 0.006 0.000 1.007 231 T CB 2.018 70.893 68.868 0.012 0.000 1.219 231 T HN 0.495 nan 8.240 nan 0.000 0.506 232 D N 0.980 121.381 120.400 0.001 0.000 2.349 232 D HA 0.132 4.773 4.640 0.001 0.000 0.214 232 D C 0.472 176.773 176.300 0.002 0.000 1.063 232 D CA -0.109 53.891 54.000 -0.000 0.000 0.847 232 D CB 0.174 40.973 40.800 -0.001 0.000 0.933 232 D HN 0.332 nan 8.370 nan 0.000 0.513 233 R N 0.636 121.139 120.500 0.005 0.000 2.668 233 R HA 0.301 4.642 4.340 0.001 0.000 0.279 233 R C -0.795 175.510 176.300 0.009 0.000 0.976 233 R CA -0.908 55.196 56.100 0.007 0.000 0.978 233 R CB 0.763 31.068 30.300 0.009 0.000 1.133 233 R HN -0.083 nan 8.270 nan 0.000 0.484 234 D N 1.611 122.017 120.400 0.011 0.000 2.502 234 D HA 0.025 4.665 4.640 0.001 0.000 0.249 234 D C -0.250 176.061 176.300 0.018 0.000 1.188 234 D CA 0.404 54.412 54.000 0.013 0.000 0.890 234 D CB 0.379 41.188 40.800 0.014 0.000 1.140 234 D HN 0.037 nan 8.370 nan 0.000 0.505 235 V N 2.250 122.175 119.914 0.018 0.000 2.481 235 V HA 0.437 4.558 4.120 0.001 0.000 0.286 235 V C 0.520 176.630 176.094 0.028 0.000 1.042 235 V CA -0.565 61.750 62.300 0.024 0.000 0.928 235 V CB 1.497 33.333 31.823 0.022 0.000 0.986 235 V HN 0.676 nan 8.190 nan 0.000 0.462 236 S N 3.816 119.538 115.700 0.036 0.000 2.536 236 S HA 0.860 5.330 4.470 0.001 0.000 0.298 236 S C -1.122 173.508 174.600 0.049 0.000 1.083 236 S CA -0.703 57.522 58.200 0.041 0.000 0.995 236 S CB 2.069 65.292 63.200 0.040 0.000 1.058 236 S HN 0.427 nan 8.310 nan 0.000 0.488 237 V N 2.161 122.109 119.914 0.056 0.000 2.524 237 V HA 0.590 4.710 4.120 0.001 0.000 0.297 237 V C -0.235 175.913 176.094 0.090 0.000 1.035 237 V CA -0.625 61.717 62.300 0.070 0.000 0.867 237 V CB 1.653 33.508 31.823 0.053 0.000 1.004 237 V HN 1.016 nan 8.190 nan 0.000 0.426 238 S N 5.883 121.636 115.700 0.090 0.000 2.410 238 S HA 0.643 5.113 4.470 0.001 0.000 0.304 238 S C -1.057 173.616 174.600 0.121 0.000 1.095 238 S CA -0.348 57.900 58.200 0.080 0.000 1.089 238 S CB 0.121 63.346 63.200 0.042 0.000 0.968 238 S HN 0.597 nan 8.310 nan 0.000 0.480 239 F N 4.564 124.477 119.950 -0.061 0.000 2.477 239 F HA 0.609 5.137 4.527 0.001 0.000 0.335 239 F C -0.584 175.105 175.800 -0.185 0.000 1.130 239 F CA -0.423 57.504 58.000 -0.122 0.000 0.948 239 F CB 1.850 40.771 39.000 -0.133 0.000 1.154 239 F HN 0.416 nan 8.300 nan 0.000 0.439 240 T N 8.194 122.217 114.554 -0.885 0.000 2.833 240 T HA 0.388 4.738 4.350 0.001 0.000 0.297 240 T C -2.894 171.108 174.700 -1.164 0.000 1.015 240 T CA -1.274 60.299 62.100 -0.878 0.000 0.963 240 T CB 1.448 70.068 68.868 -0.412 0.000 0.955 240 T HN 0.343 nan 8.240 nan 0.000 0.449 241 P HA 0.487 nan 4.420 nan 0.000 0.284 241 P C -1.031 175.917 177.300 -0.586 0.000 1.253 241 P CA -0.551 61.853 63.100 -1.160 0.000 0.800 241 P CB 1.261 32.021 31.700 -1.567 0.000 0.961 242 V N 4.338 124.169 119.914 -0.139 0.000 2.482 242 V HA 0.175 4.295 4.120 0.001 0.000 0.295 242 V C 0.132 176.376 176.094 0.249 0.000 1.026 242 V CA -0.860 61.478 62.300 0.063 0.000 0.856 242 V CB 1.664 33.489 31.823 0.004 0.000 1.001 242 V HN 0.425 nan 8.190 nan 0.000 0.424 243 L N 7.462 128.889 121.223 0.339 0.000 2.360 243 L HA 0.583 4.923 4.340 0.001 0.000 0.276 243 L C -0.172 176.770 176.870 0.120 0.000 1.121 243 L CA 0.568 55.542 54.840 0.223 0.000 0.845 243 L CB 0.494 42.615 42.059 0.103 0.000 1.143 243 L HN 0.677 nan 8.230 nan 0.000 0.452 244 I N 2.857 123.483 120.570 0.094 0.000 2.957 244 I HA 0.605 4.775 4.170 0.001 0.000 0.310 244 I C -2.245 173.894 176.117 0.036 0.000 1.063 244 I CA -2.381 58.954 61.300 0.057 0.000 1.033 244 I CB 2.074 40.106 38.000 0.053 0.000 1.230 244 I HN 0.446 nan 8.210 nan 0.000 0.447 245 P HA 0.292 nan 4.420 nan 0.000 0.230 245 P C -0.683 176.620 177.300 0.005 0.000 1.791 245 P CA 0.201 63.308 63.100 0.012 0.000 1.020 245 P CB -0.196 31.510 31.700 0.010 0.000 1.977 246 A N 0.814 123.636 122.820 0.003 0.000 2.515 246 A HA 0.559 4.880 4.320 0.001 0.000 0.296 246 A C 1.179 178.748 177.584 -0.025 0.000 1.094 246 A CA -0.236 51.793 52.037 -0.012 0.000 0.718 246 A CB 1.034 20.028 19.000 -0.010 0.000 1.307 246 A HN 0.156 nan 8.150 nan 0.000 0.408 247 S N 0.475 116.146 115.700 -0.049 0.000 2.388 247 S HA 0.158 4.629 4.470 0.001 0.000 0.223 247 S C 0.843 175.382 174.600 -0.100 0.000 1.034 247 S CA 0.442 58.592 58.200 -0.083 0.000 0.963 247 S CB -0.088 63.042 63.200 -0.117 0.000 0.827 247 S HN 0.695 nan 8.310 nan 0.000 0.481 248 R N 0.152 120.600 120.500 -0.088 0.000 2.854 248 R HA 0.696 5.036 4.340 0.001 0.000 0.271 248 R C -0.547 175.717 176.300 -0.060 0.000 0.996 248 R CA -0.177 55.870 56.100 -0.089 0.000 0.961 248 R CB 1.847 32.084 30.300 -0.106 0.000 1.182 248 R HN 0.474 nan 8.270 nan 0.000 0.479 249 G N 1.179 109.943 108.800 -0.060 0.000 2.697 249 G HA2 0.037 3.997 3.960 0.001 0.000 0.684 249 G HA3 0.037 3.997 3.960 0.001 0.000 0.684 249 G C -1.281 173.602 174.900 -0.029 0.000 1.274 249 G CA -1.043 44.029 45.100 -0.046 0.000 0.806 249 G HN 0.418 nan 8.290 nan 0.000 0.644 250 I N 1.245 121.802 120.570 -0.022 0.000 2.466 250 I HA 0.511 4.681 4.170 0.001 0.000 0.289 250 I C -0.448 175.700 176.117 0.052 0.000 1.026 250 I CA -0.906 60.406 61.300 0.019 0.000 1.078 250 I CB 1.973 39.958 38.000 -0.026 0.000 1.249 250 I HN 0.505 nan 8.210 nan 0.000 0.429 251 L N 7.039 128.313 121.223 0.085 0.000 2.318 251 L HA 0.710 5.050 4.340 0.001 0.000 0.277 251 L C -0.116 176.821 176.870 0.112 0.000 1.008 251 L CA -0.098 54.789 54.840 0.078 0.000 0.846 251 L CB 1.155 43.247 42.059 0.055 0.000 1.220 251 L HN 0.664 nan 8.230 nan 0.000 0.423 252 A N 3.228 126.121 122.820 0.121 0.000 2.276 252 A HA 0.648 4.968 4.320 0.001 0.000 0.300 252 A C -0.013 177.621 177.584 0.083 0.000 1.235 252 A CA -0.318 51.803 52.037 0.141 0.000 0.867 252 A CB 0.185 19.291 19.000 0.176 0.000 1.137 252 A HN 0.642 nan 8.150 nan 0.000 0.527 253 T N 2.731 117.322 114.554 0.062 0.000 2.733 253 T HA 0.420 4.771 4.350 0.001 0.000 0.294 253 T C -0.403 174.313 174.700 0.026 0.000 0.956 253 T CA -0.024 62.087 62.100 0.018 0.000 0.987 253 T CB -0.153 68.715 68.868 0.000 0.000 0.920 253 T HN 0.663 nan 8.240 nan 0.000 0.470 254 C N 3.631 122.934 119.300 0.004 0.000 2.408 254 C HA 0.893 5.354 4.460 0.001 0.000 0.321 254 C C 0.673 175.659 174.990 -0.007 0.000 1.245 254 C CA -1.001 58.039 59.018 0.037 0.000 1.523 254 C CB 0.624 28.420 27.740 0.094 0.000 2.178 254 C HN 1.003 nan 8.230 nan 0.000 0.488 255 T N -0.300 114.282 114.554 0.048 0.000 2.903 255 T HA 0.914 5.265 4.350 0.001 0.000 0.299 255 T C -0.854 173.927 174.700 0.134 0.000 1.093 255 T CA -0.423 61.707 62.100 0.051 0.000 1.002 255 T CB 1.999 70.876 68.868 0.015 0.000 1.127 255 T HN 1.609 nan 8.240 nan 0.000 0.488 256 A N 1.741 124.674 122.820 0.188 0.000 2.594 256 A HA 0.736 5.057 4.320 0.001 0.000 0.296 256 A C -0.648 177.033 177.584 0.161 0.000 1.061 256 A CA -1.091 51.048 52.037 0.170 0.000 0.689 256 A CB 1.293 20.411 19.000 0.196 0.000 1.280 256 A HN 0.784 nan 8.150 nan 0.000 0.406 257 R N 0.485 121.047 120.500 0.102 0.000 2.679 257 R HA 0.499 4.839 4.340 0.001 0.000 0.268 257 R C -0.143 176.204 176.300 0.078 0.000 1.044 257 R CA 0.424 56.574 56.100 0.082 0.000 1.105 257 R CB 0.754 31.086 30.300 0.053 0.000 0.989 257 R HN 0.800 nan 8.270 nan 0.000 0.447 258 T N 0.550 115.147 114.554 0.070 0.000 2.889 258 T HA 0.394 4.744 4.350 0.001 0.000 0.315 258 T C 0.101 174.821 174.700 0.033 0.000 1.291 258 T CA -0.684 61.442 62.100 0.043 0.000 1.028 258 T CB 1.153 70.055 68.868 0.056 0.000 1.235 258 T HN 0.629 nan 8.240 nan 0.000 0.491 259 R N 1.234 121.742 120.500 0.014 0.000 2.437 259 R HA 0.331 4.671 4.340 0.001 0.000 0.257 259 R C 0.169 176.472 176.300 0.006 0.000 0.927 259 R CA -0.282 55.825 56.100 0.011 0.000 1.078 259 R CB 0.763 31.067 30.300 0.006 0.000 1.161 259 R HN 0.370 nan 8.270 nan 0.000 0.529 260 S N 2.734 118.433 115.700 -0.002 0.000 2.586 260 S HA 0.305 4.775 4.470 0.001 0.000 0.274 260 S C -2.136 172.469 174.600 0.009 0.000 1.281 260 S CA -1.131 57.063 58.200 -0.009 0.000 1.035 260 S CB 1.219 64.395 63.200 -0.040 0.000 0.962 260 S HN 0.044 nan 8.310 nan 0.000 0.512 261 P HA 0.121 nan 4.420 nan 0.000 0.275 261 P C 0.927 178.245 177.300 0.031 0.000 1.228 261 P CA -0.581 62.530 63.100 0.019 0.000 0.786 261 P CB 0.563 32.270 31.700 0.012 0.000 0.927 262 L N 3.416 124.666 121.223 0.044 0.000 2.021 262 L HA -0.277 4.063 4.340 0.001 0.000 0.215 262 L C 2.453 179.351 176.870 0.046 0.000 1.074 262 L CA 2.916 57.791 54.840 0.059 0.000 0.760 262 L CB -1.584 40.503 42.059 0.047 0.000 0.889 262 L HN 0.538 nan 8.230 nan 0.000 0.433 263 S N -1.518 114.199 115.700 0.028 0.000 2.383 263 S HA -0.335 4.135 4.470 0.001 0.000 0.229 263 S C 2.013 176.626 174.600 0.021 0.000 1.030 263 S CA 1.520 59.733 58.200 0.021 0.000 1.002 263 S CB -0.800 62.407 63.200 0.011 0.000 0.829 263 S HN 0.727 nan 8.310 nan 0.000 0.467 264 Q N 0.651 120.460 119.800 0.015 0.000 2.079 264 Q HA 0.048 4.388 4.340 0.001 0.000 0.200 264 Q C 2.227 178.236 176.000 0.015 0.000 0.974 264 Q CA 1.264 57.070 55.803 0.005 0.000 0.840 264 Q CB -0.252 28.480 28.738 -0.009 0.000 0.898 264 Q HN 0.630 nan 8.270 nan 0.000 0.430 265 L N 0.213 121.454 121.223 0.029 0.000 1.994 265 L HA -0.231 4.109 4.340 0.001 0.000 0.208 265 L C 2.655 179.636 176.870 0.184 0.000 1.071 265 L CA 1.200 56.084 54.840 0.074 0.000 0.745 265 L CB -0.441 41.653 42.059 0.058 0.000 0.892 265 L HN 0.164 nan 8.230 nan 0.000 0.431 266 R N 0.069 120.642 120.500 0.122 0.000 2.103 266 R HA -0.176 4.165 4.340 0.001 0.000 0.242 266 R C 2.276 178.647 176.300 0.117 0.000 1.142 266 R CA 1.558 57.727 56.100 0.115 0.000 0.960 266 R CB -1.032 29.301 30.300 0.055 0.000 0.858 266 R HN 0.418 nan 8.270 nan 0.000 0.439 267 A N 1.348 124.208 122.820 0.066 0.000 1.908 267 A HA -0.086 4.234 4.320 0.001 0.000 0.218 267 A C 2.427 180.019 177.584 0.014 0.000 1.181 267 A CA 1.879 53.934 52.037 0.029 0.000 0.627 267 A CB -0.527 18.475 19.000 0.003 0.000 0.818 267 A HN 0.378 nan 8.150 nan 0.000 0.445 268 A N -1.786 121.041 122.820 0.011 0.000 1.969 268 A HA 0.004 4.325 4.320 0.001 0.000 0.218 268 A C 2.054 179.502 177.584 -0.226 0.000 1.169 268 A CA 1.391 53.365 52.037 -0.105 0.000 0.635 268 A CB -0.680 18.229 19.000 -0.152 0.000 0.810 268 A HN 0.565 nan 8.150 nan 0.000 0.445 269 Y N 0.289 120.516 120.300 -0.121 0.000 2.200 269 Y HA -0.122 4.429 4.550 0.001 0.000 0.290 269 Y C 2.596 178.463 175.900 -0.055 0.000 1.137 269 Y CA 1.489 59.508 58.100 -0.135 0.000 1.163 269 Y CB -0.071 38.398 38.460 0.014 0.000 0.988 269 Y HN 0.260 nan 8.280 nan 0.000 0.518 270 E N 0.472 120.748 120.200 0.127 0.000 2.058 270 E HA -0.241 4.110 4.350 0.001 0.000 0.194 270 E C 2.128 178.794 176.600 0.111 0.000 0.997 270 E CA 1.160 57.629 56.400 0.114 0.000 0.801 270 E CB -0.318 29.417 29.700 0.059 0.000 0.746 270 E HN 0.410 nan 8.360 nan 0.000 0.450 271 K N 0.452 120.865 120.400 0.022 0.000 2.032 271 K HA -0.120 4.200 4.320 0.001 0.000 0.209 271 K C 2.070 178.724 176.600 0.090 0.000 1.048 271 K CA 1.331 57.640 56.287 0.037 0.000 0.927 271 K CB -0.077 32.403 32.500 -0.035 0.000 0.712 271 K HN 0.065 nan 8.250 nan 0.000 0.441 272 A N -0.178 122.567 122.820 -0.126 0.000 1.930 272 A HA -0.124 4.197 4.320 0.001 0.000 0.217 272 A C 1.275 178.813 177.584 -0.077 0.000 1.175 272 A CA 1.190 53.077 52.037 -0.250 0.000 0.627 272 A CB -0.339 18.199 19.000 -0.770 0.000 0.815 272 A HN 0.426 nan 8.150 nan 0.000 0.443 273 Y N -0.742 119.600 120.300 0.071 0.000 2.481 273 Y HA 0.079 4.629 4.550 0.001 0.000 0.247 273 Y C 2.032 177.951 175.900 0.033 0.000 1.151 273 Y CA -0.425 57.710 58.100 0.058 0.000 1.238 273 Y CB -0.550 37.954 38.460 0.074 0.000 1.179 273 Y HN 0.697 nan 8.280 nan 0.000 0.524 274 H N -0.958 118.206 119.070 0.158 0.000 2.387 274 H HA 0.014 4.570 4.556 0.001 0.000 0.299 274 H C 1.248 176.623 175.328 0.079 0.000 1.099 274 H CA 1.627 57.730 56.048 0.093 0.000 1.315 274 H CB -0.120 29.674 29.762 0.053 0.000 1.380 274 H HN 0.179 nan 8.280 nan 0.000 0.513 275 A N 1.151 123.581 122.820 -0.649 0.000 2.500 275 A HA 0.133 4.453 4.320 0.001 0.000 0.267 275 A C 0.174 177.668 177.584 -0.150 0.000 1.290 275 A CA -0.445 51.360 52.037 -0.387 0.000 0.928 275 A CB 0.259 18.953 19.000 -0.510 0.000 1.066 275 A HN 0.229 nan 8.150 nan 0.000 0.516 276 E N 1.296 121.468 120.200 -0.048 0.000 2.130 276 E HA 0.167 4.518 4.350 0.001 0.000 0.284 276 E C -1.711 174.868 176.600 -0.036 0.000 1.018 276 E CA -1.885 54.531 56.400 0.026 0.000 0.817 276 E CB 1.336 31.133 29.700 0.162 0.000 1.078 276 E HN 0.260 nan 8.360 nan 0.000 0.396 277 P HA -0.108 nan 4.420 nan 0.000 0.218 277 P C 0.799 177.852 177.300 -0.412 0.000 1.149 277 P CA 1.112 64.003 63.100 -0.349 0.000 0.817 277 P CB 0.116 31.460 31.700 -0.594 0.000 0.785 278 F N -0.635 119.340 119.950 0.041 0.000 2.776 278 F HA 0.159 4.686 4.527 0.001 0.000 0.300 278 F C 1.308 177.134 175.800 0.044 0.000 1.116 278 F CA -0.030 57.995 58.000 0.042 0.000 1.375 278 F CB -0.151 38.868 39.000 0.031 0.000 1.109 278 F HN -0.216 nan 8.300 nan 0.000 0.585 279 I N 0.284 120.923 120.570 0.115 0.000 2.336 279 I HA 0.126 4.297 4.170 0.001 0.000 0.292 279 I C -0.981 175.189 176.117 0.088 0.000 0.991 279 I CA -1.084 60.216 61.300 0.001 0.000 1.227 279 I CB 0.405 38.190 38.000 -0.359 0.000 1.366 279 I HN -0.021 nan 8.210 nan 0.000 0.466 280 Y N 6.923 127.212 120.300 -0.018 0.000 2.328 280 Y HA 0.513 5.063 4.550 0.000 0.000 0.333 280 Y C -0.866 174.988 175.900 -0.076 0.000 0.958 280 Y CA -0.703 57.350 58.100 -0.078 0.000 1.167 280 Y CB 1.372 39.690 38.460 -0.236 0.000 1.151 280 Y HN 0.428 nan 8.280 nan 0.000 0.470 281 L N 7.171 128.147 121.223 -0.411 0.000 2.281 281 L HA 0.262 4.602 4.340 0.001 0.000 0.285 281 L C -0.219 176.305 176.870 -0.577 0.000 1.074 281 L CA -0.610 54.048 54.840 -0.304 0.000 0.817 281 L CB 0.562 42.561 42.059 -0.100 0.000 1.168 281 L HN 0.602 nan 8.230 nan 0.000 0.434 282 M N 4.225 123.626 119.600 -0.333 0.000 2.251 282 M HA 0.133 4.613 4.480 0.001 0.000 0.343 282 M C -1.980 174.199 176.300 -0.201 0.000 1.245 282 M CA -1.677 53.478 55.300 -0.242 0.000 1.061 282 M CB -0.818 31.752 32.600 -0.050 0.000 1.723 282 M HN 0.201 nan 8.290 nan 0.000 0.449 283 P HA 0.018 nan 4.420 nan 0.000 0.266 283 P C -0.220 177.053 177.300 -0.044 0.000 1.193 283 P CA 0.015 63.070 63.100 -0.075 0.000 0.770 283 P CB 0.353 32.044 31.700 -0.015 0.000 0.836 284 E N 0.955 121.133 120.200 -0.036 0.000 2.502 284 E HA 0.115 4.466 4.350 0.001 0.000 0.261 284 E C 1.252 177.844 176.600 -0.014 0.000 0.974 284 E CA 1.332 57.717 56.400 -0.024 0.000 0.936 284 E CB -0.260 29.429 29.700 -0.018 0.000 0.926 284 E HN 0.774 nan 8.360 nan 0.000 0.459 285 G N 2.990 111.782 108.800 -0.013 0.000 2.199 285 G HA2 -0.301 3.659 3.960 0.001 0.000 0.254 285 G HA3 -0.301 3.659 3.960 0.001 0.000 0.254 285 G C 0.102 175.003 174.900 0.001 0.000 0.982 285 G CA 0.194 45.291 45.100 -0.005 0.000 0.632 285 G HN 0.517 nan 8.290 nan 0.000 0.529 286 Q N -0.577 119.224 119.800 0.003 0.000 2.301 286 Q HA 0.831 5.171 4.340 0.001 0.000 0.267 286 Q C -0.299 175.711 176.000 0.016 0.000 1.035 286 Q CA -0.696 55.119 55.803 0.020 0.000 0.856 286 Q CB 2.127 30.890 28.738 0.042 0.000 1.337 286 Q HN 0.331 nan 8.270 nan 0.000 0.450 287 L N 1.530 122.773 121.223 0.032 0.000 2.388 287 L HA 0.578 4.919 4.340 0.001 0.000 0.264 287 L C -2.370 174.543 176.870 0.072 0.000 0.998 287 L CA -2.347 52.512 54.840 0.032 0.000 0.817 287 L CB 1.933 43.999 42.059 0.012 0.000 1.338 287 L HN 0.401 nan 8.230 nan 0.000 0.414 288 P HA 0.186 nan 4.420 nan 0.000 0.270 288 P C -1.430 175.925 177.300 0.092 0.000 1.223 288 P CA -0.290 62.896 63.100 0.143 0.000 0.785 288 P CB 0.405 32.184 31.700 0.132 0.000 0.923 289 R N -1.095 119.458 120.500 0.088 0.000 2.604 289 R HA 0.412 4.752 4.340 0.001 0.000 0.281 289 R C 0.610 176.908 176.300 -0.004 0.000 1.020 289 R CA -0.715 55.408 56.100 0.038 0.000 0.899 289 R CB 0.528 30.849 30.300 0.035 0.000 1.205 289 R HN 0.423 nan 8.270 nan 0.000 0.450 290 T N -0.648 113.898 114.554 -0.014 0.000 2.833 290 T HA -0.104 4.246 4.350 0.001 0.000 0.269 290 T C 1.951 176.613 174.700 -0.063 0.000 1.054 290 T CA 1.352 63.426 62.100 -0.043 0.000 1.135 290 T CB -0.432 68.421 68.868 -0.026 0.000 0.869 290 T HN 0.772 nan 8.240 nan 0.000 0.466 291 G N 1.248 110.024 108.800 -0.040 0.000 2.450 291 G HA2 0.051 4.011 3.960 0.001 0.000 0.220 291 G HA3 0.051 4.011 3.960 0.001 0.000 0.220 291 G C 1.784 176.650 174.900 -0.057 0.000 1.130 291 G CA 0.639 45.714 45.100 -0.041 0.000 0.760 291 G HN 0.765 nan 8.290 nan 0.000 0.557 292 A N 0.147 122.928 122.820 -0.065 0.000 2.119 292 A HA 0.266 4.587 4.320 0.001 0.000 0.216 292 A C 2.301 179.771 177.584 -0.190 0.000 1.152 292 A CA 1.735 53.728 52.037 -0.074 0.000 0.708 292 A CB -0.166 18.848 19.000 0.024 0.000 0.805 292 A HN 0.895 nan 8.150 nan 0.000 0.460 293 V N -3.653 116.113 119.914 -0.246 0.000 3.605 293 V HA 0.324 4.444 4.120 0.001 0.000 0.284 293 V C 0.408 176.415 176.094 -0.145 0.000 1.386 293 V CA -0.746 61.390 62.300 -0.274 0.000 1.053 293 V CB -0.589 31.015 31.823 -0.365 0.000 0.857 293 V HN 0.192 nan 8.190 nan 0.000 0.436 294 I N 3.283 123.786 120.570 -0.111 0.000 2.741 294 I HA 0.345 4.515 4.170 0.001 0.000 0.288 294 I C 1.672 177.745 176.117 -0.073 0.000 1.192 294 I CA 1.847 63.096 61.300 -0.086 0.000 1.426 294 I CB -0.415 37.540 38.000 -0.074 0.000 1.367 294 I HN 0.592 nan 8.210 nan 0.000 0.563 295 G N 4.632 113.389 108.800 -0.071 0.000 2.179 295 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 295 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 295 G C 0.309 175.183 174.900 -0.043 0.000 0.977 295 G CA 0.476 45.542 45.100 -0.057 0.000 0.641 295 G HN 0.945 nan 8.290 nan 0.000 0.533 296 S N -1.248 114.424 115.700 -0.048 0.000 2.648 296 S HA 0.657 5.128 4.470 0.001 0.000 0.305 296 S C 0.380 174.960 174.600 -0.034 0.000 1.094 296 S CA 0.058 58.246 58.200 -0.020 0.000 0.983 296 S CB 1.920 65.114 63.200 -0.010 0.000 1.101 296 S HN 0.226 nan 8.310 nan 0.000 0.514 297 N N 0.398 119.094 118.700 -0.006 0.000 2.313 297 N HA 0.327 5.068 4.740 0.001 0.000 0.207 297 N C 0.129 175.633 175.510 -0.009 0.000 1.141 297 N CA 0.043 53.026 53.050 -0.111 0.000 0.830 297 N CB -0.076 38.196 38.487 -0.359 0.000 1.008 297 N HN 0.801 nan 8.380 nan 0.000 0.481 298 A N -0.120 122.753 122.820 0.089 0.000 2.322 298 A HA 0.723 5.043 4.320 0.001 0.000 0.269 298 A C -0.143 177.486 177.584 0.074 0.000 1.094 298 A CA -0.402 51.732 52.037 0.161 0.000 0.807 298 A CB 0.530 19.630 19.000 0.167 0.000 1.047 298 A HN 0.292 nan 8.150 nan 0.000 0.487 299 A N 1.417 124.327 122.820 0.151 0.000 2.318 299 A HA 0.635 4.956 4.320 0.001 0.000 0.317 299 A C -0.547 177.212 177.584 0.291 0.000 1.159 299 A CA -0.472 51.636 52.037 0.119 0.000 0.799 299 A CB 0.439 19.478 19.000 0.065 0.000 1.194 299 A HN 0.948 nan 8.150 nan 0.000 0.479 300 H N 1.688 120.809 119.070 0.085 0.000 2.476 300 H HA 0.588 5.145 4.556 0.001 0.000 0.328 300 H C -0.961 174.417 175.328 0.083 0.000 1.073 300 H CA -0.439 55.693 56.048 0.141 0.000 1.229 300 H CB 1.559 31.418 29.762 0.161 0.000 1.432 300 H HN 0.531 nan 8.280 nan 0.000 0.477 301 I N 2.319 122.986 120.570 0.162 0.000 2.533 301 I HA 0.515 4.685 4.170 0.001 0.000 0.290 301 I C -0.563 175.560 176.117 0.011 0.000 1.056 301 I CA -0.665 60.683 61.300 0.081 0.000 1.057 301 I CB 2.010 40.071 38.000 0.100 0.000 1.240 301 I HN 0.566 nan 8.210 nan 0.000 0.423 302 A N 5.347 128.146 122.820 -0.035 0.000 2.413 302 A HA 0.939 5.259 4.320 0.001 0.000 0.307 302 A C -0.877 176.591 177.584 -0.192 0.000 1.087 302 A CA -0.628 51.352 52.037 -0.095 0.000 0.750 302 A CB 2.043 21.003 19.000 -0.067 0.000 1.296 302 A HN 0.643 nan 8.150 nan 0.000 0.423 303 V N -2.185 117.592 119.914 -0.229 0.000 3.001 303 V HA 1.040 5.160 4.120 0.001 0.000 0.314 303 V C -0.209 175.762 176.094 -0.206 0.000 1.099 303 V CA -0.182 61.921 62.300 -0.329 0.000 0.989 303 V CB 1.176 32.778 31.823 -0.368 0.000 1.040 303 V HN 2.380 nan 8.190 nan 0.000 0.434 304 A N 2.054 124.722 122.820 -0.253 0.000 2.610 304 A HA 0.884 5.205 4.320 0.001 0.000 0.291 304 A C -1.421 176.124 177.584 -0.064 0.000 1.086 304 A CA -0.537 51.431 52.037 -0.115 0.000 0.677 304 A CB 1.910 20.842 19.000 -0.113 0.000 1.278 304 A HN 1.610 nan 8.150 nan 0.000 0.414 305 V N 1.683 121.606 119.914 0.015 0.000 2.487 305 V HA 0.391 4.512 4.120 0.001 0.000 0.298 305 V C -0.928 175.178 176.094 0.020 0.000 1.028 305 V CA -0.496 61.840 62.300 0.060 0.000 0.860 305 V CB 1.757 33.639 31.823 0.099 0.000 0.991 305 V HN 0.870 nan 8.190 nan 0.000 0.427 306 D N 3.706 124.116 120.400 0.016 0.000 2.441 306 D HA 0.190 4.830 4.640 0.001 0.000 0.221 306 D C 1.049 177.361 176.300 0.021 0.000 1.156 306 D CA -0.008 53.997 54.000 0.008 0.000 0.896 306 D CB 1.154 41.953 40.800 -0.001 0.000 1.028 306 D HN 0.649 nan 8.370 nan 0.000 0.509 307 E N 1.964 122.175 120.200 0.018 0.000 2.072 307 E HA -0.156 4.195 4.350 0.001 0.000 0.191 307 E C 0.848 177.458 176.600 0.017 0.000 0.985 307 E CA 0.797 57.209 56.400 0.021 0.000 0.801 307 E CB 0.315 30.025 29.700 0.017 0.000 0.750 307 E HN 0.478 nan 8.360 nan 0.000 0.452 308 D N 0.608 121.015 120.400 0.012 0.000 2.123 308 D HA -0.145 4.495 4.640 0.001 0.000 0.196 308 D C 1.571 177.878 176.300 0.012 0.000 0.992 308 D CA 1.413 55.419 54.000 0.010 0.000 0.833 308 D CB -0.140 40.664 40.800 0.006 0.000 0.954 308 D HN 0.166 nan 8.370 nan 0.000 0.455 309 A N -0.080 122.748 122.820 0.014 0.000 2.275 309 A HA 0.019 4.340 4.320 0.001 0.000 0.212 309 A C 0.512 178.111 177.584 0.026 0.000 1.201 309 A CA 0.051 52.098 52.037 0.017 0.000 0.843 309 A CB -0.309 18.699 19.000 0.013 0.000 0.873 309 A HN 0.199 nan 8.150 nan 0.000 0.492 310 Q N 0.084 119.902 119.800 0.030 0.000 2.439 310 Q HA -0.151 4.189 4.340 0.001 0.000 0.325 310 Q C -0.779 175.256 176.000 0.059 0.000 1.372 310 Q CA 1.018 56.846 55.803 0.040 0.000 0.909 310 Q CB -2.129 26.629 28.738 0.032 0.000 1.167 310 Q HN 0.489 nan 8.270 nan 0.000 0.418 311 T N 0.528 115.122 114.554 0.067 0.000 2.881 311 T HA 0.510 4.860 4.350 0.001 0.000 0.290 311 T C -0.845 173.933 174.700 0.130 0.000 1.000 311 T CA -0.629 61.525 62.100 0.089 0.000 0.978 311 T CB 0.762 69.658 68.868 0.048 0.000 0.997 311 T HN 0.281 nan 8.240 nan 0.000 0.443 312 F N 4.373 124.327 119.950 0.007 0.000 2.412 312 F HA 0.623 5.150 4.527 0.001 0.000 0.348 312 F C -0.681 175.117 175.800 -0.003 0.000 1.102 312 F CA -0.643 57.357 58.000 0.000 0.000 1.196 312 F CB 0.606 39.615 39.000 0.015 0.000 1.144 312 F HN 0.252 nan 8.300 nan 0.000 0.541 313 V N 5.675 125.128 119.914 -0.769 0.000 2.487 313 V HA 0.764 4.884 4.120 0.001 0.000 0.298 313 V C -0.455 175.056 176.094 -0.971 0.000 1.028 313 V CA -0.736 61.176 62.300 -0.647 0.000 0.860 313 V CB 1.129 32.763 31.823 -0.315 0.000 0.991 313 V HN 1.041 nan 8.190 nan 0.000 0.427 314 A N 6.241 128.644 122.820 -0.695 0.000 2.330 314 A HA 0.887 5.207 4.320 0.001 0.000 0.313 314 A C -0.928 176.548 177.584 -0.179 0.000 1.124 314 A CA -0.498 51.268 52.037 -0.452 0.000 0.774 314 A CB 0.876 19.728 19.000 -0.247 0.000 1.198 314 A HN 0.599 nan 8.150 nan 0.000 0.465 315 I N 1.896 122.390 120.570 -0.127 0.000 2.354 315 I HA 0.629 4.799 4.170 0.001 0.000 0.292 315 I C 0.406 176.534 176.117 0.018 0.000 0.989 315 I CA -0.410 60.867 61.300 -0.038 0.000 1.188 315 I CB 1.015 38.995 38.000 -0.034 0.000 1.342 315 I HN 0.723 nan 8.210 nan 0.000 0.457 316 A N 5.135 127.989 122.820 0.057 0.000 2.371 316 A HA 0.901 5.222 4.320 0.001 0.000 0.311 316 A C -0.549 177.080 177.584 0.075 0.000 1.068 316 A CA -0.587 51.500 52.037 0.083 0.000 0.744 316 A CB 1.603 20.667 19.000 0.107 0.000 1.239 316 A HN 0.806 nan 8.150 nan 0.000 0.435 317 A N 2.389 125.251 122.820 0.071 0.000 2.318 317 A HA 0.806 5.126 4.320 0.001 0.000 0.324 317 A C -0.231 177.348 177.584 -0.009 0.000 1.170 317 A CA -0.458 51.595 52.037 0.027 0.000 0.810 317 A CB 0.186 19.190 19.000 0.007 0.000 1.198 317 A HN 1.633 nan 8.150 nan 0.000 0.484 318 I N -1.218 119.339 120.570 -0.023 0.000 3.074 318 I HA 0.564 4.735 4.170 0.001 0.000 0.310 318 I C -1.024 175.052 176.117 -0.067 0.000 1.153 318 I CA -0.989 60.281 61.300 -0.050 0.000 0.993 318 I CB 2.121 40.104 38.000 -0.029 0.000 1.237 318 I HN 0.434 nan 8.210 nan 0.000 0.443 319 D N 3.120 123.471 120.400 -0.081 0.000 2.317 319 D HA 0.075 4.716 4.640 0.001 0.000 0.252 319 D C 1.013 177.266 176.300 -0.079 0.000 1.174 319 D CA -0.102 53.848 54.000 -0.082 0.000 0.866 319 D CB 0.922 41.670 40.800 -0.087 0.000 1.127 319 D HN 0.749 nan 8.370 nan 0.000 0.467 320 N N 4.625 123.276 118.700 -0.082 0.000 2.166 320 N HA -0.188 4.552 4.740 0.001 0.000 0.186 320 N C 1.693 177.164 175.510 -0.065 0.000 1.019 320 N CA 0.832 53.830 53.050 -0.085 0.000 0.856 320 N CB -0.204 38.220 38.487 -0.105 0.000 0.993 320 N HN 0.479 nan 8.380 nan 0.000 0.426 321 L N 0.308 121.489 121.223 -0.069 0.000 2.418 321 L HA 0.058 4.398 4.340 0.001 0.000 0.218 321 L C 1.815 178.647 176.870 -0.062 0.000 1.125 321 L CA 0.095 54.901 54.840 -0.057 0.000 0.835 321 L CB 0.148 42.160 42.059 -0.079 0.000 0.953 321 L HN 0.014 nan 8.230 nan 0.000 0.454 322 V N -1.161 118.707 119.914 -0.075 0.000 3.355 322 V HA -0.002 4.119 4.120 0.001 0.000 0.210 322 V C 2.022 178.055 176.094 -0.102 0.000 1.157 322 V CA 0.428 62.676 62.300 -0.086 0.000 1.336 322 V CB -0.359 31.411 31.823 -0.088 0.000 1.317 322 V HN 0.081 nan 8.190 nan 0.000 0.503 323 K N 1.725 122.059 120.400 -0.111 0.000 2.152 323 K HA -0.083 4.238 4.320 0.001 0.000 0.206 323 K C 1.833 178.378 176.600 -0.092 0.000 1.048 323 K CA 1.792 58.005 56.287 -0.123 0.000 0.933 323 K CB -1.100 31.338 32.500 -0.102 0.000 0.721 323 K HN 0.488 nan 8.250 nan 0.000 0.447 324 G N -1.557 107.198 108.800 -0.075 0.000 2.484 324 G HA2 -0.097 3.863 3.960 0.001 0.000 0.218 324 G HA3 -0.097 3.863 3.960 0.001 0.000 0.218 324 G C 0.727 175.597 174.900 -0.050 0.000 1.130 324 G CA 1.331 46.392 45.100 -0.065 0.000 0.784 324 G HN 0.453 nan 8.290 nan 0.000 0.543 325 T N -0.775 113.753 114.554 -0.043 0.000 3.414 325 T HA 0.366 4.717 4.350 0.001 0.000 0.143 325 T C 2.365 177.058 174.700 -0.012 0.000 0.856 325 T CA 0.536 62.630 62.100 -0.011 0.000 0.849 325 T CB -0.573 68.306 68.868 0.019 0.000 1.227 325 T HN 0.122 nan 8.240 nan 0.000 0.278 326 A N 1.229 124.035 122.820 -0.024 0.000 1.930 326 A HA 0.263 4.584 4.320 0.001 0.000 0.217 326 A C 2.329 179.884 177.584 -0.047 0.000 1.175 326 A CA 2.196 54.209 52.037 -0.040 0.000 0.627 326 A CB -1.435 17.519 19.000 -0.076 0.000 0.815 326 A HN 0.598 nan 8.150 nan 0.000 0.443 327 G N -0.573 108.182 108.800 -0.074 0.000 2.408 327 G HA2 0.061 4.022 3.960 0.001 0.000 0.217 327 G HA3 0.061 4.022 3.960 0.001 0.000 0.217 327 G C 1.720 176.544 174.900 -0.127 0.000 1.150 327 G CA 1.267 46.301 45.100 -0.111 0.000 0.776 327 G HN 0.744 nan 8.290 nan 0.000 0.542 328 A N 1.270 124.023 122.820 -0.110 0.000 1.902 328 A HA 0.257 4.577 4.320 0.001 0.000 0.217 328 A C 2.819 180.386 177.584 -0.029 0.000 1.181 328 A CA 2.243 54.220 52.037 -0.101 0.000 0.623 328 A CB -0.817 18.122 19.000 -0.103 0.000 0.818 328 A HN 0.746 nan 8.150 nan 0.000 0.443 329 A N -0.525 122.317 122.820 0.037 0.000 1.883 329 A HA -0.046 4.275 4.320 0.001 0.000 0.217 329 A C 2.239 179.965 177.584 0.237 0.000 1.186 329 A CA 1.955 54.089 52.037 0.162 0.000 0.624 329 A CB -1.025 18.148 19.000 0.288 0.000 0.822 329 A HN 0.430 nan 8.150 nan 0.000 0.444 330 V N -0.078 119.951 119.914 0.191 0.000 2.358 330 V HA -0.301 3.820 4.120 0.001 0.000 0.246 330 V C 2.694 178.884 176.094 0.161 0.000 1.047 330 V CA 2.232 64.661 62.300 0.215 0.000 1.035 330 V CB -0.850 31.064 31.823 0.153 0.000 0.658 330 V HN 0.742 nan 8.190 nan 0.000 0.452 331 Q N 0.047 119.883 119.800 0.060 0.000 2.061 331 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 331 Q C 2.388 178.425 176.000 0.061 0.000 0.984 331 Q CA 2.319 58.147 55.803 0.042 0.000 0.846 331 Q CB -0.117 28.564 28.738 -0.095 0.000 0.902 331 Q HN 0.648 nan 8.270 nan 0.000 0.421 332 S N 0.395 116.111 115.700 0.027 0.000 2.402 332 S HA -0.132 4.338 4.470 0.001 0.000 0.229 332 S C 1.734 176.315 174.600 -0.031 0.000 1.021 332 S CA 1.132 59.331 58.200 -0.002 0.000 0.974 332 S CB -0.224 62.962 63.200 -0.022 0.000 0.800 332 S HN 0.441 nan 8.310 nan 0.000 0.484 333 M N 2.099 121.693 119.600 -0.010 0.000 2.065 333 M HA -0.184 4.297 4.480 0.001 0.000 0.259 333 M C 1.606 177.837 176.300 -0.114 0.000 1.069 333 M CA 1.562 56.812 55.300 -0.083 0.000 1.110 333 M CB -0.432 32.189 32.600 0.035 0.000 1.328 333 M HN 0.175 nan 8.290 nan 0.000 0.405 334 N N 0.999 119.727 118.700 0.047 0.000 2.061 334 N HA -0.185 4.556 4.740 0.001 0.000 0.193 334 N C 1.785 177.305 175.510 0.017 0.000 1.030 334 N CA 1.612 54.738 53.050 0.127 0.000 0.856 334 N CB -0.779 37.887 38.487 0.298 0.000 1.023 334 N HN 0.415 nan 8.380 nan 0.000 0.424 335 L N 0.675 121.911 121.223 0.022 0.000 2.017 335 L HA -0.147 4.193 4.340 0.001 0.000 0.208 335 L C 2.445 179.272 176.870 -0.072 0.000 1.073 335 L CA 1.311 56.151 54.840 0.000 0.000 0.745 335 L CB -0.528 41.541 42.059 0.016 0.000 0.894 335 L HN 0.132 nan 8.230 nan 0.000 0.432 336 A N -0.087 122.656 122.820 -0.128 0.000 1.940 336 A HA -0.155 4.165 4.320 0.001 0.000 0.219 336 A C 2.137 179.577 177.584 -0.240 0.000 1.176 336 A CA 1.493 53.422 52.037 -0.179 0.000 0.631 336 A CB -0.651 18.220 19.000 -0.216 0.000 0.814 336 A HN 0.420 nan 8.150 nan 0.000 0.446 337 L N -1.351 119.650 121.223 -0.371 0.000 2.558 337 L HA 0.190 4.530 4.340 0.001 0.000 0.225 337 L C 1.601 178.237 176.870 -0.390 0.000 1.128 337 L CA 0.468 54.970 54.840 -0.563 0.000 0.868 337 L CB -0.282 41.032 42.059 -1.242 0.000 1.006 337 L HN 0.585 nan 8.230 nan 0.000 0.454 338 G N -1.083 107.616 108.800 -0.168 0.000 2.160 338 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 338 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 338 G C -0.274 174.779 174.900 0.254 0.000 1.022 338 G CA -0.367 44.753 45.100 0.033 0.000 0.741 338 G HN 0.153 nan 8.290 nan 0.000 0.508 339 W N -0.479 120.856 121.300 0.059 0.000 2.359 339 W HA 0.576 5.237 4.660 0.001 0.000 0.344 339 W C -1.973 174.592 176.519 0.077 0.000 1.170 339 W CA -3.293 54.099 57.345 0.079 0.000 1.296 339 W CB -0.420 29.117 29.460 0.129 0.000 1.197 339 W HN -0.047 nan 8.180 nan 0.000 0.618 340 P HA -0.097 nan 4.420 nan 0.000 0.260 340 P C 0.942 178.368 177.300 0.209 0.000 1.185 340 P CA 0.641 63.849 63.100 0.179 0.000 0.763 340 P CB 0.417 32.177 31.700 0.100 0.000 0.776 341 E N 2.738 123.048 120.200 0.184 0.000 2.187 341 E HA -0.249 4.102 4.350 0.001 0.000 0.199 341 E C 1.096 177.870 176.600 0.290 0.000 1.004 341 E CA 1.901 58.434 56.400 0.221 0.000 0.813 341 E CB -0.026 29.794 29.700 0.199 0.000 0.736 341 E HN 0.535 nan 8.360 nan 0.000 0.468 342 T N -1.477 113.204 114.554 0.212 0.000 3.113 342 T HA -0.005 4.345 4.350 0.001 0.000 0.256 342 T C 0.261 175.057 174.700 0.160 0.000 1.131 342 T CA -0.028 62.217 62.100 0.242 0.000 1.074 342 T CB -0.069 68.801 68.868 0.004 0.000 0.944 342 T HN -0.073 nan 8.240 nan 0.000 0.516 343 D N 1.925 122.375 120.400 0.083 0.000 2.493 343 D HA 0.396 5.036 4.640 0.001 0.000 0.240 343 D C 1.529 177.669 176.300 -0.266 0.000 1.142 343 D CA 1.440 55.360 54.000 -0.134 0.000 0.872 343 D CB 0.351 41.042 40.800 -0.182 0.000 1.173 343 D HN 0.412 nan 8.370 nan 0.000 0.467 344 G N 2.155 110.781 108.800 -0.289 0.000 2.184 344 G HA2 -0.273 3.687 3.960 0.001 0.000 0.264 344 G HA3 -0.273 3.687 3.960 0.001 0.000 0.264 344 G C 0.219 175.125 174.900 0.011 0.000 0.975 344 G CA 0.014 45.024 45.100 -0.150 0.000 0.642 344 G HN 0.477 nan 8.290 nan 0.000 0.536 345 L N 1.799 123.066 121.223 0.073 0.000 2.366 345 L HA 0.573 4.913 4.340 0.001 0.000 0.266 345 L C 0.577 177.593 176.870 0.244 0.000 1.010 345 L CA -0.476 54.456 54.840 0.153 0.000 0.879 345 L CB 1.750 43.920 42.059 0.184 0.000 1.228 345 L HN 0.166 nan 8.230 nan 0.000 0.439 346 S N 1.000 116.782 115.700 0.138 0.000 2.580 346 S HA 0.230 4.700 4.470 0.001 0.000 0.274 346 S C 1.010 175.709 174.600 0.165 0.000 1.329 346 S CA -0.601 57.669 58.200 0.117 0.000 1.036 346 S CB 1.508 64.739 63.200 0.052 0.000 0.919 346 S HN 0.450 nan 8.310 nan 0.000 0.515 347 V N 3.097 123.090 119.914 0.132 0.000 3.649 347 V HA 0.404 4.524 4.120 0.001 0.000 0.275 347 V C 0.058 176.189 176.094 0.060 0.000 1.281 347 V CA -0.022 62.357 62.300 0.131 0.000 1.143 347 V CB -0.064 31.814 31.823 0.093 0.000 0.892 347 V HN 0.499 nan 8.190 nan 0.000 0.441 348 V N 2.454 122.387 119.914 0.030 0.000 2.364 348 V HA 0.736 4.856 4.120 0.001 0.000 0.272 348 V C 1.198 177.286 176.094 -0.009 0.000 1.036 348 V CA 0.223 62.524 62.300 0.001 0.000 0.880 348 V CB 0.495 32.316 31.823 -0.004 0.000 0.991 348 V HN 0.477 nan 8.190 nan 0.000 0.460 349 G N 3.370 112.154 108.800 -0.025 0.000 2.572 349 G HA2 0.439 4.399 3.960 0.001 0.000 0.261 349 G HA3 0.439 4.399 3.960 0.001 0.000 0.261 349 G C -0.423 174.457 174.900 -0.033 0.000 1.197 349 G CA -0.400 44.674 45.100 -0.044 0.000 0.870 349 G HN 0.574 nan 8.290 nan 0.000 0.548 350 V N 1.294 121.185 119.914 -0.038 0.000 2.270 350 V HA 0.587 4.707 4.120 0.001 0.000 0.263 350 V C 0.529 176.603 176.094 -0.032 0.000 1.066 350 V CA -0.271 62.011 62.300 -0.030 0.000 0.857 350 V CB -0.111 31.693 31.823 -0.031 0.000 1.099 350 V HN 1.001 nan 8.190 nan 0.000 0.476 351 A N 5.754 128.559 122.820 -0.025 0.000 2.413 351 A HA 1.012 5.332 4.320 0.001 0.000 0.307 351 A C -1.805 175.770 177.584 -0.015 0.000 1.087 351 A CA -1.111 50.913 52.037 -0.022 0.000 0.750 351 A CB 0.979 19.967 19.000 -0.020 0.000 1.296 351 A HN 0.657 nan 8.150 nan 0.000 0.423 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.009 0.000 0.726