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 3l4m_1_F DATA FIRST_RESID 11 DATA SEQUENCE QETQGQAAAR AAAADLAAGQ DDEPRILEAP APDARRVYVN DPAHFAAVTQ DATA SEQUENCE QFVIDGEAGR VIGMIDGGFL PNPVVADDGS FIAHASTVFS RIARGERTDY DATA SEQUENCE VEVFDPVTLL PTADIELPDA PRFLVGTYPW MTSLTPDGKT LLFYQFSPAP DATA SEQUENCE AVGVVDLEGK AFKRMLDVPD CYHIFPTAPD TFFMHCRDGS LAKVAFGTEG DATA SEQUENCE TPEITHTEVF HPEDEFLINH PAYSQKAGRL VWPTYTGKIH QIDLSSGDAK DATA SEQUENCE FLPAVEALTE AERADGWRPG GWQQVAYHRA LDRIYLLVDQ RDEWRHKTAS DATA SEQUENCE RFVVVLDAKT GERLAKFEMG HEIDSINVSQ DEKPLLYALS TGDKTLYIHD DATA SEQUENCE AESGEELRSV NQLGHGPQVI TTADMG 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 11 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 11 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 12 E N 2.839 123.030 120.200 -0.014 0.000 2.415 12 E HA 0.077 4.427 4.350 -0.001 0.000 0.260 12 E C -0.013 176.578 176.600 -0.016 0.000 1.016 12 E CA 0.525 56.917 56.400 -0.014 0.000 0.924 12 E CB 0.653 30.346 29.700 -0.012 0.000 0.961 12 E HN 0.280 nan 8.360 nan 0.000 0.459 13 T N 1.158 115.702 114.554 -0.017 0.000 2.766 13 T HA -0.043 4.306 4.350 -0.001 0.000 0.295 13 T C 1.335 176.023 174.700 -0.019 0.000 1.024 13 T CA -0.011 62.077 62.100 -0.020 0.000 1.018 13 T CB 1.238 70.093 68.868 -0.021 0.000 1.002 13 T HN 0.668 nan 8.240 nan 0.000 0.532 14 Q N 0.985 120.772 119.800 -0.022 0.000 2.084 14 Q HA -0.031 4.308 4.340 -0.001 0.000 0.202 14 Q C 2.287 178.276 176.000 -0.019 0.000 0.978 14 Q CA 1.663 57.453 55.803 -0.021 0.000 0.844 14 Q CB -1.145 27.578 28.738 -0.025 0.000 0.898 14 Q HN 0.872 nan 8.270 nan 0.000 0.426 15 G N 0.840 109.628 108.800 -0.020 0.000 2.422 15 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 15 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 15 G C 1.359 176.250 174.900 -0.014 0.000 1.146 15 G CA 0.804 45.894 45.100 -0.017 0.000 0.769 15 G HN 0.402 nan 8.290 nan 0.000 0.547 16 Q N 0.136 119.927 119.800 -0.014 0.000 2.046 16 Q HA 0.104 4.444 4.340 -0.001 0.000 0.200 16 Q C 3.037 179.030 176.000 -0.011 0.000 0.975 16 Q CA 1.247 57.042 55.803 -0.012 0.000 0.836 16 Q CB -0.276 28.455 28.738 -0.012 0.000 0.896 16 Q HN 0.441 nan 8.270 nan 0.000 0.428 17 A N 1.145 123.958 122.820 -0.012 0.000 1.883 17 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 17 A C 2.294 179.872 177.584 -0.010 0.000 1.186 17 A CA 1.825 53.855 52.037 -0.011 0.000 0.624 17 A CB -0.994 17.999 19.000 -0.012 0.000 0.822 17 A HN 0.419 nan 8.150 nan 0.000 0.444 18 A N -0.421 122.393 122.820 -0.011 0.000 1.972 18 A HA 0.184 4.503 4.320 -0.001 0.000 0.219 18 A C 2.462 180.041 177.584 -0.008 0.000 1.169 18 A CA 2.010 54.041 52.037 -0.010 0.000 0.635 18 A CB -0.879 18.115 19.000 -0.011 0.000 0.810 18 A HN 1.057 nan 8.150 nan 0.000 0.446 19 A N -0.425 122.390 122.820 -0.009 0.000 1.898 19 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 19 A C 2.251 179.831 177.584 -0.007 0.000 1.181 19 A CA 1.522 53.555 52.037 -0.007 0.000 0.620 19 A CB -0.486 18.510 19.000 -0.008 0.000 0.819 19 A HN 0.525 nan 8.150 nan 0.000 0.442 20 R N -0.355 120.141 120.500 -0.007 0.000 2.073 20 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 20 R C 2.334 178.630 176.300 -0.006 0.000 1.134 20 R CA 1.539 57.636 56.100 -0.006 0.000 0.952 20 R CB -0.401 29.895 30.300 -0.007 0.000 0.850 20 R HN 0.446 nan 8.270 nan 0.000 0.433 21 A N 0.624 123.441 122.820 -0.006 0.000 1.898 21 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 21 A C 2.341 179.922 177.584 -0.005 0.000 1.181 21 A CA 1.596 53.630 52.037 -0.005 0.000 0.620 21 A CB -0.703 18.294 19.000 -0.006 0.000 0.819 21 A HN 0.536 nan 8.150 nan 0.000 0.442 22 A N -0.113 122.704 122.820 -0.005 0.000 1.940 22 A HA 0.115 4.434 4.320 -0.001 0.000 0.219 22 A C 2.472 180.053 177.584 -0.004 0.000 1.176 22 A CA 2.200 54.234 52.037 -0.004 0.000 0.631 22 A CB -0.921 18.076 19.000 -0.005 0.000 0.814 22 A HN 1.039 nan 8.150 nan 0.000 0.446 23 A N -0.384 122.434 122.820 -0.004 0.000 1.897 23 A HA 0.265 4.584 4.320 -0.001 0.000 0.215 23 A C 2.481 180.063 177.584 -0.003 0.000 1.181 23 A CA 1.773 53.808 52.037 -0.004 0.000 0.620 23 A CB -0.919 18.078 19.000 -0.004 0.000 0.821 23 A HN 1.018 nan 8.150 nan 0.000 0.443 24 A N 0.168 122.986 122.820 -0.003 0.000 1.933 24 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 24 A C 1.745 179.327 177.584 -0.003 0.000 1.175 24 A CA 1.855 53.890 52.037 -0.003 0.000 0.628 24 A CB -0.533 18.465 19.000 -0.003 0.000 0.814 24 A HN 0.448 nan 8.150 nan 0.000 0.444 25 D N -0.365 120.033 120.400 -0.003 0.000 2.097 25 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 25 D C 1.870 178.169 176.300 -0.002 0.000 0.989 25 D CA 1.352 55.350 54.000 -0.002 0.000 0.827 25 D CB -0.471 40.328 40.800 -0.002 0.000 0.966 25 D HN 0.354 nan 8.370 nan 0.000 0.456 26 L N 1.063 122.285 121.223 -0.002 0.000 2.012 26 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 26 L C 2.113 178.982 176.870 -0.002 0.000 1.073 26 L CA 2.052 56.891 54.840 -0.002 0.000 0.748 26 L CB -0.838 41.219 42.059 -0.002 0.000 0.891 26 L HN -0.014 nan 8.230 nan 0.000 0.431 27 A N -0.755 122.064 122.820 -0.002 0.000 1.972 27 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 27 A C 2.307 179.890 177.584 -0.002 0.000 1.169 27 A CA 1.533 53.569 52.037 -0.002 0.000 0.635 27 A CB -0.989 18.010 19.000 -0.002 0.000 0.810 27 A HN 0.583 nan 8.150 nan 0.000 0.446 28 A N -1.834 120.985 122.820 -0.002 0.000 2.178 28 A HA 0.411 4.730 4.320 -0.001 0.000 0.211 28 A C 1.793 179.377 177.584 -0.001 0.000 1.157 28 A CA 1.182 53.218 52.037 -0.001 0.000 0.780 28 A CB -0.828 18.171 19.000 -0.001 0.000 0.828 28 A HN 1.866 nan 8.150 nan 0.000 0.476 29 G N -0.558 108.241 108.800 -0.001 0.000 2.176 29 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.252 29 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.252 29 G C 0.090 174.990 174.900 -0.001 0.000 1.024 29 G CA 0.494 45.594 45.100 -0.001 0.000 0.755 29 G HN 0.868 nan 8.290 nan 0.000 0.507 30 Q N 0.609 120.408 119.800 -0.001 0.000 2.286 30 Q HA 0.498 4.837 4.340 -0.001 0.000 0.267 30 Q C 0.109 176.109 176.000 -0.001 0.000 1.028 30 Q CA -0.166 55.637 55.803 -0.001 0.000 0.901 30 Q CB 0.796 29.533 28.738 -0.001 0.000 1.183 30 Q HN 0.348 nan 8.270 nan 0.000 0.392 31 D N 2.457 122.857 120.400 -0.000 0.000 2.294 31 D HA 0.490 5.129 4.640 -0.001 0.000 0.250 31 D C -1.229 175.071 176.300 -0.000 0.000 1.058 31 D CA -0.207 53.793 54.000 -0.000 0.000 0.950 31 D CB 1.055 41.855 40.800 0.000 0.000 1.158 31 D HN 0.672 nan 8.370 nan 0.000 0.453 32 D N -0.328 120.072 120.400 0.000 0.000 2.706 32 D HA 0.164 4.803 4.640 -0.001 0.000 0.225 32 D C -1.728 174.572 176.300 0.000 0.000 1.241 32 D CA -0.558 53.443 54.000 0.000 0.000 0.784 32 D CB 1.135 41.935 40.800 -0.000 0.000 1.521 32 D HN 0.269 nan 8.370 nan 0.000 0.461 33 E N 2.606 122.806 120.200 0.001 0.000 2.174 33 E HA 0.487 4.836 4.350 -0.001 0.000 0.282 33 E C -2.244 174.357 176.600 0.001 0.000 0.992 33 E CA -2.007 54.394 56.400 0.001 0.000 0.803 33 E CB 1.042 30.743 29.700 0.002 0.000 1.090 33 E HN 0.135 nan 8.360 nan 0.000 0.396 34 P HA 0.008 nan 4.420 nan 0.000 0.263 34 P C -1.064 176.237 177.300 0.001 0.000 1.195 34 P CA 0.394 63.494 63.100 0.001 0.000 0.762 34 P CB 0.339 32.040 31.700 0.001 0.000 0.799 35 R N 2.045 122.546 120.500 0.002 0.000 2.781 35 R HA 0.577 4.916 4.340 -0.001 0.000 0.268 35 R C -1.144 175.158 176.300 0.003 0.000 1.047 35 R CA -1.098 55.004 56.100 0.003 0.000 0.925 35 R CB 0.738 31.040 30.300 0.003 0.000 1.246 35 R HN 0.122 nan 8.270 nan 0.000 0.456 36 I N 2.320 122.893 120.570 0.004 0.000 2.352 36 I HA 0.188 4.357 4.170 -0.001 0.000 0.290 36 I C 0.304 176.424 176.117 0.004 0.000 1.036 36 I CA -0.640 60.663 61.300 0.004 0.000 1.336 36 I CB 0.962 38.966 38.000 0.007 0.000 1.407 36 I HN 0.275 nan 8.210 nan 0.000 0.497 37 L N 6.377 127.601 121.223 0.002 0.000 2.452 37 L HA 0.210 4.549 4.340 -0.001 0.000 0.267 37 L C 0.516 177.388 176.870 0.004 0.000 1.188 37 L CA -0.282 54.559 54.840 0.001 0.000 0.821 37 L CB 0.181 42.239 42.059 -0.003 0.000 1.102 37 L HN 0.575 nan 8.230 nan 0.000 0.470 38 E N 0.929 121.132 120.200 0.006 0.000 2.301 38 E HA 0.421 4.770 4.350 -0.001 0.000 0.275 38 E C -0.333 176.269 176.600 0.003 0.000 1.030 38 E CA -0.717 55.688 56.400 0.009 0.000 0.852 38 E CB 1.526 31.234 29.700 0.013 0.000 1.060 38 E HN 0.669 nan 8.360 nan 0.000 0.401 39 A N 4.328 127.149 122.820 0.001 0.000 2.425 39 A HA 0.241 4.560 4.320 -0.001 0.000 0.242 39 A C -2.007 175.574 177.584 -0.004 0.000 1.077 39 A CA -1.049 50.983 52.037 -0.008 0.000 0.781 39 A CB -0.391 18.600 19.000 -0.014 0.000 1.020 39 A HN 0.385 nan 8.150 nan 0.000 0.494 40 P HA 0.260 nan 4.420 nan 0.000 0.270 40 P C -0.070 177.230 177.300 0.001 0.000 1.223 40 P CA 0.166 63.263 63.100 -0.006 0.000 0.785 40 P CB 0.329 32.022 31.700 -0.013 0.000 0.923 41 A N 3.283 126.108 122.820 0.009 0.000 2.531 41 A HA 0.257 4.576 4.320 -0.001 0.000 0.236 41 A C -1.903 175.691 177.584 0.017 0.000 1.062 41 A CA -0.739 51.309 52.037 0.018 0.000 0.760 41 A CB -1.672 17.340 19.000 0.021 0.000 0.995 41 A HN 0.413 nan 8.150 nan 0.000 0.501 42 P HA 0.207 nan 4.420 nan 0.000 0.265 42 P C -0.840 176.478 177.300 0.029 0.000 1.193 42 P CA 0.364 63.486 63.100 0.036 0.000 0.765 42 P CB 0.572 32.310 31.700 0.065 0.000 0.823 43 D N 0.969 121.383 120.400 0.023 0.000 2.652 43 D HA 0.405 5.044 4.640 -0.001 0.000 0.285 43 D C 0.665 176.987 176.300 0.036 0.000 1.173 43 D CA -0.934 53.082 54.000 0.026 0.000 0.981 43 D CB 0.214 41.026 40.800 0.018 0.000 1.440 43 D HN 0.135 nan 8.370 nan 0.000 0.485 44 A N -0.303 122.541 122.820 0.040 0.000 2.024 44 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 44 A C 1.848 179.480 177.584 0.080 0.000 1.164 44 A CA 1.236 53.305 52.037 0.055 0.000 0.643 44 A CB -0.589 18.440 19.000 0.048 0.000 0.806 44 A HN 0.481 nan 8.150 nan 0.000 0.451 45 R N -1.128 119.413 120.500 0.069 0.000 2.388 45 R HA 0.144 4.483 4.340 -0.001 0.000 0.247 45 R C 0.686 177.023 176.300 0.062 0.000 0.931 45 R CA -0.271 55.891 56.100 0.104 0.000 1.082 45 R CB 0.067 30.415 30.300 0.080 0.000 1.135 45 R HN 0.415 nan 8.270 nan 0.000 0.525 46 R N 1.085 121.581 120.500 -0.006 0.000 2.438 46 R HA 0.225 4.564 4.340 -0.001 0.000 0.287 46 R C -1.034 175.150 176.300 -0.194 0.000 1.077 46 R CA 0.061 56.081 56.100 -0.133 0.000 1.034 46 R CB 1.087 31.289 30.300 -0.164 0.000 0.993 46 R HN -0.083 nan 8.270 nan 0.000 0.459 47 V N 5.583 125.276 119.914 -0.369 0.000 2.841 47 V HA 0.467 4.586 4.120 -0.001 0.000 0.310 47 V C -1.799 174.036 176.094 -0.431 0.000 1.090 47 V CA -0.697 61.360 62.300 -0.405 0.000 0.930 47 V CB 1.900 33.229 31.823 -0.822 0.000 1.014 47 V HN 0.751 nan 8.190 nan 0.000 0.425 48 Y N 4.070 124.277 120.300 -0.156 0.000 2.352 48 Y HA 0.710 5.259 4.550 -0.002 0.000 0.339 48 Y C 0.031 175.891 175.900 -0.066 0.000 0.992 48 Y CA -0.834 57.214 58.100 -0.086 0.000 1.100 48 Y CB 2.170 40.591 38.460 -0.066 0.000 1.192 48 Y HN 0.400 nan 8.280 nan 0.000 0.458 49 V N 3.795 123.787 119.914 0.129 0.000 2.409 49 V HA 0.355 4.474 4.120 -0.001 0.000 0.291 49 V C -0.759 175.447 176.094 0.187 0.000 1.020 49 V CA -1.060 61.310 62.300 0.116 0.000 0.848 49 V CB 1.367 33.222 31.823 0.054 0.000 0.990 49 V HN 0.732 nan 8.190 nan 0.000 0.430 50 N N 2.602 121.379 118.700 0.128 0.000 2.456 50 N HA 0.447 5.186 4.740 -0.001 0.000 0.288 50 N C -0.897 174.662 175.510 0.080 0.000 1.059 50 N CA -0.494 52.618 53.050 0.104 0.000 0.946 50 N CB 1.397 39.929 38.487 0.074 0.000 1.150 50 N HN 0.694 nan 8.380 nan 0.000 0.479 51 D N 2.027 122.476 120.400 0.082 0.000 2.462 51 D HA 0.343 4.982 4.640 -0.001 0.000 0.249 51 D C -2.094 174.196 176.300 -0.015 0.000 1.117 51 D CA -2.274 51.749 54.000 0.039 0.000 0.900 51 D CB 1.193 42.088 40.800 0.158 0.000 1.039 51 D HN 0.259 nan 8.370 nan 0.000 0.516 52 P HA 0.057 nan 4.420 nan 0.000 0.228 52 P C 0.272 177.507 177.300 -0.109 0.000 1.151 52 P CA 0.805 63.846 63.100 -0.098 0.000 0.770 52 P CB 0.096 31.694 31.700 -0.171 0.000 0.786 53 A N -1.109 121.606 122.820 -0.173 0.000 2.822 53 A HA -0.263 4.056 4.320 -0.001 0.000 0.287 53 A C 0.233 177.729 177.584 -0.146 0.000 1.479 53 A CA 1.105 53.077 52.037 -0.109 0.000 0.779 53 A CB -2.976 16.074 19.000 0.082 0.000 1.022 53 A HN 0.553 nan 8.150 nan 0.000 0.532 54 H N -3.667 115.273 119.070 -0.217 0.000 2.713 54 H HA -0.173 4.383 4.556 -0.001 0.000 0.311 54 H C 0.499 175.682 175.328 -0.242 0.000 1.175 54 H CA 1.221 57.029 56.048 -0.399 0.000 1.143 54 H CB -1.904 27.719 29.762 -0.231 0.000 1.434 54 H HN 1.654 nan 8.280 nan 0.000 0.418 55 F N -4.655 115.348 119.950 0.088 0.000 2.681 55 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 55 F C 1.405 177.383 175.800 0.297 0.000 0.676 55 F CA -0.023 58.099 58.000 0.203 0.000 1.496 55 F CB -1.894 37.231 39.000 0.208 0.000 1.827 55 F HN 0.547 nan 8.300 nan 0.000 0.328 56 A N 0.332 123.334 122.820 0.302 0.000 2.425 56 A HA 0.662 4.981 4.320 -0.001 0.000 0.242 56 A C 1.481 179.233 177.584 0.280 0.000 1.077 56 A CA 0.347 52.500 52.037 0.193 0.000 0.781 56 A CB 0.416 19.457 19.000 0.069 0.000 1.020 56 A HN 0.956 nan 8.150 nan 0.000 0.494 57 A N 0.995 123.887 122.820 0.121 0.000 2.067 57 A HA 0.312 4.632 4.320 -0.001 0.000 0.219 57 A C 1.018 178.724 177.584 0.204 0.000 1.158 57 A CA 1.663 53.760 52.037 0.099 0.000 0.661 57 A CB -0.914 18.046 19.000 -0.067 0.000 0.801 57 A HN 1.975 nan 8.150 nan 0.000 0.452 58 V N -3.164 116.839 119.914 0.148 0.000 2.914 58 V HA 0.860 4.979 4.120 -0.001 0.000 0.314 58 V C -0.525 175.640 176.094 0.118 0.000 1.084 58 V CA 0.059 62.439 62.300 0.133 0.000 0.963 58 V CB 1.544 33.427 31.823 0.099 0.000 1.025 58 V HN 0.579 nan 8.190 nan 0.000 0.432 59 T N 1.101 115.710 114.554 0.093 0.000 2.787 59 T HA 0.752 5.101 4.350 -0.001 0.000 0.297 59 T C -0.969 173.742 174.700 0.018 0.000 1.221 59 T CA -0.820 61.323 62.100 0.071 0.000 1.006 59 T CB 2.139 71.037 68.868 0.051 0.000 1.328 59 T HN 0.908 nan 8.240 nan 0.000 0.509 60 Q N -0.186 119.598 119.800 -0.027 0.000 2.421 60 Q HA 0.532 4.871 4.340 -0.001 0.000 0.280 60 Q C -1.547 174.324 176.000 -0.216 0.000 1.085 60 Q CA -0.860 54.830 55.803 -0.188 0.000 0.807 60 Q CB 3.092 31.606 28.738 -0.373 0.000 1.405 60 Q HN 0.743 nan 8.270 nan 0.000 0.419 61 Q N 1.573 121.188 119.800 -0.309 0.000 2.353 61 Q HA 0.510 4.849 4.340 -0.001 0.000 0.268 61 Q C -1.645 174.119 176.000 -0.393 0.000 1.045 61 Q CA -0.513 55.175 55.803 -0.192 0.000 0.811 61 Q CB 1.080 29.785 28.738 -0.055 0.000 1.305 61 Q HN 0.497 nan 8.270 nan 0.000 0.447 62 F N 2.072 122.003 119.950 -0.032 0.000 2.436 62 F HA 0.415 4.941 4.527 -0.002 0.000 0.340 62 F C -0.206 175.531 175.800 -0.106 0.000 1.113 62 F CA -0.798 57.158 58.000 -0.073 0.000 1.022 62 F CB 1.670 40.612 39.000 -0.097 0.000 1.128 62 F HN 0.202 nan 8.300 nan 0.000 0.466 63 V N 5.329 125.229 119.914 -0.023 0.000 2.370 63 V HA 0.433 4.552 4.120 -0.001 0.000 0.279 63 V C -0.009 175.969 176.094 -0.194 0.000 1.029 63 V CA -0.583 61.577 62.300 -0.232 0.000 0.870 63 V CB 1.226 32.919 31.823 -0.217 0.000 0.984 63 V HN 0.570 nan 8.190 nan 0.000 0.451 64 I N 3.409 123.810 120.570 -0.282 0.000 2.545 64 I HA 0.381 4.550 4.170 -0.001 0.000 0.292 64 I C -0.704 175.299 176.117 -0.190 0.000 1.040 64 I CA -0.558 60.629 61.300 -0.188 0.000 1.068 64 I CB 2.327 40.225 38.000 -0.170 0.000 1.251 64 I HN 0.541 nan 8.210 nan 0.000 0.424 65 D N 4.370 124.701 120.400 -0.115 0.000 2.380 65 D HA 0.217 4.856 4.640 -0.001 0.000 0.230 65 D C 1.104 177.388 176.300 -0.027 0.000 1.154 65 D CA -0.190 53.766 54.000 -0.074 0.000 0.859 65 D CB 1.688 42.456 40.800 -0.053 0.000 1.045 65 D HN 0.670 nan 8.370 nan 0.000 0.495 66 G N 3.436 112.251 108.800 0.025 0.000 2.443 66 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 66 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 66 G C 1.274 176.230 174.900 0.093 0.000 1.131 66 G CA 0.451 45.641 45.100 0.150 0.000 0.775 66 G HN 0.513 nan 8.290 nan 0.000 0.547 67 E N 0.912 121.141 120.200 0.048 0.000 2.072 67 E HA 0.133 4.483 4.350 -0.001 0.000 0.190 67 E C 2.500 179.101 176.600 0.003 0.000 0.982 67 E CA 1.294 57.706 56.400 0.020 0.000 0.803 67 E CB -0.352 29.356 29.700 0.013 0.000 0.755 67 E HN 0.261 nan 8.360 nan 0.000 0.453 68 A N -0.541 122.276 122.820 -0.004 0.000 2.147 68 A HA 0.379 4.698 4.320 -0.001 0.000 0.211 68 A C 1.549 179.120 177.584 -0.021 0.000 1.160 68 A CA 0.670 52.698 52.037 -0.015 0.000 0.781 68 A CB -0.486 18.502 19.000 -0.020 0.000 0.842 68 A HN 0.409 nan 8.150 nan 0.000 0.475 69 G N -0.152 108.638 108.800 -0.017 0.000 2.350 69 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.298 69 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.298 69 G C 0.026 174.894 174.900 -0.052 0.000 1.037 69 G CA 0.663 45.744 45.100 -0.032 0.000 1.074 69 G HN 0.838 nan 8.290 nan 0.000 0.511 70 R N -0.323 120.147 120.500 -0.051 0.000 2.621 70 R HA 0.565 4.905 4.340 -0.001 0.000 0.292 70 R C 0.096 176.362 176.300 -0.057 0.000 0.969 70 R CA -0.877 55.192 56.100 -0.052 0.000 0.887 70 R CB 1.639 31.915 30.300 -0.040 0.000 1.180 70 R HN 0.121 nan 8.270 nan 0.000 0.450 71 V N 6.905 126.792 119.914 -0.047 0.000 2.485 71 V HA 0.034 4.154 4.120 -0.001 0.000 0.287 71 V C 1.375 177.453 176.094 -0.026 0.000 1.022 71 V CA 0.350 62.639 62.300 -0.019 0.000 1.067 71 V CB 0.725 32.570 31.823 0.036 0.000 0.967 71 V HN 0.759 nan 8.190 nan 0.000 0.479 72 I N 1.904 122.446 120.570 -0.046 0.000 4.018 72 I HA 0.688 4.857 4.170 -0.001 0.000 0.337 72 I C 0.739 176.829 176.117 -0.046 0.000 1.327 72 I CA 0.263 61.534 61.300 -0.049 0.000 1.100 72 I CB 0.422 38.383 38.000 -0.065 0.000 1.025 72 I HN 0.645 nan 8.210 nan 0.000 0.396 73 G N 1.161 109.933 108.800 -0.046 0.000 2.356 73 G HA2 0.571 4.531 3.960 -0.001 0.000 0.294 73 G HA3 0.571 4.531 3.960 -0.001 0.000 0.294 73 G C -1.617 173.234 174.900 -0.082 0.000 1.423 73 G CA -0.829 44.236 45.100 -0.058 0.000 0.806 73 G HN 0.047 nan 8.290 nan 0.000 0.527 74 M N 0.066 119.585 119.600 -0.135 0.000 2.531 74 M HA 0.591 5.071 4.480 -0.001 0.000 0.286 74 M C -1.400 174.753 176.300 -0.244 0.000 1.232 74 M CA -0.832 54.320 55.300 -0.246 0.000 0.877 74 M CB 2.709 35.115 32.600 -0.322 0.000 1.726 74 M HN 0.320 nan 8.290 nan 0.000 0.463 75 I N 1.197 121.592 120.570 -0.291 0.000 2.582 75 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 75 I C -1.081 174.926 176.117 -0.184 0.000 1.066 75 I CA -0.526 60.586 61.300 -0.312 0.000 1.053 75 I CB 2.121 39.815 38.000 -0.511 0.000 1.241 75 I HN 0.599 nan 8.210 nan 0.000 0.421 76 D N 3.951 124.309 120.400 -0.070 0.000 2.255 76 D HA 0.601 5.240 4.640 -0.001 0.000 0.249 76 D C 0.309 176.711 176.300 0.169 0.000 1.078 76 D CA 0.172 54.186 54.000 0.023 0.000 0.896 76 D CB 2.372 43.200 40.800 0.046 0.000 1.194 76 D HN 0.768 nan 8.370 nan 0.000 0.429 77 G N -0.468 108.398 108.800 0.109 0.000 2.818 77 G HA2 0.610 4.569 3.960 -0.001 0.000 0.286 77 G HA3 0.610 4.569 3.960 -0.001 0.000 0.286 77 G C 0.076 175.012 174.900 0.061 0.000 1.364 77 G CA -0.563 44.571 45.100 0.056 0.000 0.938 77 G HN 0.434 nan 8.290 nan 0.000 0.490 78 G N -1.001 107.813 108.800 0.023 0.000 3.182 78 G HA2 0.434 4.393 3.960 -0.001 0.000 0.167 78 G HA3 0.434 4.393 3.960 -0.001 0.000 0.167 78 G C -0.791 174.217 174.900 0.181 0.000 1.537 78 G CA -0.563 44.615 45.100 0.130 0.000 1.046 78 G HN 0.499 nan 8.290 nan 0.000 0.580 79 F N 1.467 121.451 119.950 0.056 0.000 2.445 79 F HA 0.457 4.983 4.527 -0.001 0.000 0.359 79 F C 0.888 176.700 175.800 0.019 0.000 1.101 79 F CA -1.389 56.666 58.000 0.091 0.000 1.177 79 F CB -0.242 38.898 39.000 0.233 0.000 1.110 79 F HN 0.259 nan 8.300 nan 0.000 0.522 80 L N 6.559 127.606 121.223 -0.293 0.000 3.965 80 L HA -0.216 4.123 4.340 -0.001 0.000 0.499 80 L C -2.128 174.595 176.870 -0.244 0.000 1.194 80 L CA -0.444 54.189 54.840 -0.344 0.000 0.707 80 L CB -1.545 40.145 42.059 -0.615 0.000 1.414 80 L HN 0.436 nan 8.230 nan 0.000 0.802 81 P HA 0.109 nan 4.420 nan 0.000 0.274 81 P C -0.506 176.717 177.300 -0.129 0.000 1.237 81 P CA -0.245 62.723 63.100 -0.221 0.000 0.793 81 P CB 0.682 32.192 31.700 -0.317 0.000 0.977 82 N N 1.631 120.267 118.700 -0.107 0.000 2.444 82 N HA 0.328 5.067 4.740 -0.001 0.000 0.262 82 N C -2.370 173.150 175.510 0.016 0.000 0.974 82 N CA -1.545 51.483 53.050 -0.037 0.000 0.933 82 N CB 0.846 39.318 38.487 -0.025 0.000 1.137 82 N HN 0.327 nan 8.380 nan 0.000 0.498 83 P HA 0.223 nan 4.420 nan 0.000 0.288 83 P C -1.030 176.228 177.300 -0.069 0.000 1.267 83 P CA -0.494 62.613 63.100 0.012 0.000 0.815 83 P CB 1.392 33.081 31.700 -0.019 0.000 0.989 84 V N 0.430 120.300 119.914 -0.072 0.000 2.962 84 V HA 0.703 4.822 4.120 -0.001 0.000 0.313 84 V C -0.731 175.237 176.094 -0.211 0.000 1.099 84 V CA -1.055 61.166 62.300 -0.131 0.000 0.971 84 V CB 2.138 33.935 31.823 -0.043 0.000 1.028 84 V HN 0.242 nan 8.190 nan 0.000 0.430 85 V N 2.491 122.242 119.914 -0.272 0.000 2.531 85 V HA 0.787 4.906 4.120 -0.001 0.000 0.301 85 V C 0.672 176.559 176.094 -0.345 0.000 1.034 85 V CA -0.163 61.910 62.300 -0.379 0.000 0.865 85 V CB 1.646 33.212 31.823 -0.428 0.000 0.995 85 V HN 1.429 nan 8.190 nan 0.000 0.424 86 A N 2.780 125.249 122.820 -0.585 0.000 2.488 86 A HA 0.220 4.539 4.320 -0.001 0.000 0.249 86 A C 1.100 178.539 177.584 -0.243 0.000 1.083 86 A CA -0.093 51.622 52.037 -0.536 0.000 0.768 86 A CB -0.003 18.394 19.000 -1.005 0.000 1.017 86 A HN 0.885 nan 8.150 nan 0.000 0.496 87 D N 1.212 121.545 120.400 -0.113 0.000 2.182 87 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 87 D C 1.174 177.457 176.300 -0.028 0.000 0.986 87 D CA 1.913 55.891 54.000 -0.038 0.000 0.847 87 D CB -0.004 40.799 40.800 0.006 0.000 0.942 87 D HN 0.804 nan 8.370 nan 0.000 0.467 88 D N -1.110 119.270 120.400 -0.034 0.000 2.336 88 D HA 0.078 4.717 4.640 -0.001 0.000 0.229 88 D C 1.455 177.751 176.300 -0.007 0.000 1.061 88 D CA 0.820 54.817 54.000 -0.005 0.000 0.875 88 D CB -0.296 40.517 40.800 0.021 0.000 0.904 88 D HN 0.197 nan 8.370 nan 0.000 0.525 89 G N 0.262 109.037 108.800 -0.042 0.000 2.162 89 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.260 89 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.260 89 G C 1.166 176.071 174.900 0.008 0.000 0.976 89 G CA 0.902 45.997 45.100 -0.008 0.000 0.655 89 G HN 0.654 nan 8.290 nan 0.000 0.533 90 S N -0.746 114.953 115.700 -0.002 0.000 2.461 90 S HA 0.509 4.978 4.470 -0.001 0.000 0.228 90 S C 0.667 175.409 174.600 0.237 0.000 1.005 90 S CA 1.173 59.449 58.200 0.126 0.000 0.942 90 S CB -0.246 63.083 63.200 0.214 0.000 0.776 90 S HN 1.904 nan 8.310 nan 0.000 0.514 91 F N -0.283 119.697 119.950 0.050 0.000 2.807 91 F HA 0.728 5.254 4.527 -0.002 0.000 0.316 91 F C -1.419 174.398 175.800 0.028 0.000 1.162 91 F CA -1.902 56.130 58.000 0.052 0.000 0.910 91 F CB 0.920 39.945 39.000 0.041 0.000 1.314 91 F HN 0.084 nan 8.300 nan 0.000 0.454 92 I N 0.400 121.093 120.570 0.204 0.000 3.002 92 I HA 1.029 5.199 4.170 -0.001 0.000 0.310 92 I C -1.214 175.112 176.117 0.349 0.000 1.087 92 I CA -1.121 60.212 61.300 0.055 0.000 1.017 92 I CB 1.660 39.566 38.000 -0.157 0.000 1.226 92 I HN 1.245 nan 8.210 nan 0.000 0.443 93 A N 2.524 125.478 122.820 0.223 0.000 2.609 93 A HA 0.816 5.136 4.320 -0.001 0.000 0.291 93 A C -1.457 176.243 177.584 0.193 0.000 1.096 93 A CA -0.580 51.605 52.037 0.246 0.000 0.684 93 A CB 1.635 20.792 19.000 0.261 0.000 1.282 93 A HN 1.137 nan 8.150 nan 0.000 0.412 94 H N -0.990 118.194 119.070 0.190 0.000 2.980 94 H HA 0.836 5.391 4.556 -0.001 0.000 0.367 94 H C -0.577 174.720 175.328 -0.051 0.000 1.206 94 H CA -0.755 55.332 56.048 0.065 0.000 1.126 94 H CB 1.993 31.799 29.762 0.074 0.000 1.838 94 H HN 1.016 nan 8.280 nan 0.000 0.552 95 A N 1.796 124.631 122.820 0.025 0.000 2.292 95 A HA 0.564 4.883 4.320 -0.001 0.000 0.319 95 A C -0.289 177.040 177.584 -0.425 0.000 1.206 95 A CA -0.240 51.661 52.037 -0.227 0.000 0.835 95 A CB 1.344 20.212 19.000 -0.220 0.000 1.164 95 A HN 0.700 nan 8.150 nan 0.000 0.505 96 S N 0.554 115.829 115.700 -0.708 0.000 2.671 96 S HA 0.869 5.339 4.470 -0.001 0.000 0.277 96 S C -0.915 173.262 174.600 -0.705 0.000 1.165 96 S CA -0.306 57.433 58.200 -0.768 0.000 0.822 96 S CB 1.854 64.450 63.200 -1.007 0.000 1.150 96 S HN 0.910 nan 8.310 nan 0.000 0.479 97 T N 1.428 115.795 114.554 -0.313 0.000 3.172 97 T HA 0.604 4.953 4.350 -0.001 0.000 0.320 97 T C -0.955 173.728 174.700 -0.028 0.000 1.085 97 T CA -0.460 61.552 62.100 -0.146 0.000 1.052 97 T CB 1.115 69.943 68.868 -0.068 0.000 1.107 97 T HN 1.103 nan 8.240 nan 0.000 0.458 98 V N 0.290 120.122 119.914 -0.136 0.000 3.141 98 V HA 0.963 5.082 4.120 -0.001 0.000 0.312 98 V C -1.566 174.218 176.094 -0.517 0.000 1.157 98 V CA -1.190 61.041 62.300 -0.114 0.000 1.041 98 V CB 1.867 33.724 31.823 0.055 0.000 1.071 98 V HN 0.715 nan 8.190 nan 0.000 0.441 99 F N -0.092 119.874 119.950 0.027 0.000 2.588 99 F HA 0.610 5.136 4.527 -0.000 0.000 0.314 99 F C 1.462 177.255 175.800 -0.011 0.000 1.069 99 F CA -0.121 57.878 58.000 -0.003 0.000 0.931 99 F CB 2.440 41.420 39.000 -0.034 0.000 1.260 99 F HN 0.664 nan 8.300 nan 0.000 0.465 100 S N 0.332 116.122 115.700 0.149 0.000 2.447 100 S HA 0.020 4.489 4.470 -0.001 0.000 0.233 100 S C 0.837 175.477 174.600 0.068 0.000 1.006 100 S CA 0.754 58.998 58.200 0.072 0.000 0.957 100 S CB -0.138 63.088 63.200 0.042 0.000 0.773 100 S HN 0.492 nan 8.310 nan 0.000 0.507 101 R N 0.562 121.113 120.500 0.084 0.000 2.681 101 R HA 0.517 4.856 4.340 -0.001 0.000 0.277 101 R C -0.104 176.212 176.300 0.026 0.000 1.563 101 R CA -0.170 55.953 56.100 0.039 0.000 1.673 101 R CB -0.635 29.673 30.300 0.013 0.000 1.258 101 R HN 0.360 nan 8.270 nan 0.000 0.650 102 I N -0.126 120.476 120.570 0.052 0.000 4.823 102 I HA -0.481 3.688 4.170 -0.001 0.000 0.040 102 I C 1.108 177.216 176.117 -0.014 0.000 0.632 102 I CA 2.482 63.799 61.300 0.028 0.000 0.503 102 I CB -1.179 36.810 38.000 -0.019 0.000 0.507 102 I HN 0.447 nan 8.210 nan 0.000 0.153 103 A N 0.645 123.359 122.820 -0.177 0.000 2.585 103 A HA 0.628 4.947 4.320 -0.001 0.000 0.266 103 A C 0.609 177.803 177.584 -0.650 0.000 1.178 103 A CA 0.538 52.262 52.037 -0.522 0.000 0.966 103 A CB 0.180 18.901 19.000 -0.466 0.000 1.170 103 A HN 0.518 nan 8.150 nan 0.000 0.558 104 R N -1.365 118.960 120.500 -0.292 0.000 2.836 104 R HA 0.602 4.941 4.340 -0.001 0.000 0.269 104 R C 0.383 176.696 176.300 0.022 0.000 1.010 104 R CA 0.321 56.318 56.100 -0.173 0.000 0.930 104 R CB 1.067 31.292 30.300 -0.125 0.000 1.218 104 R HN 1.167 nan 8.270 nan 0.000 0.473 105 G N 1.480 110.314 108.800 0.056 0.000 2.545 105 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 105 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 105 G C -0.973 174.025 174.900 0.163 0.000 1.314 105 G CA 0.014 45.168 45.100 0.091 0.000 0.906 105 G HN 0.841 nan 8.290 nan 0.000 0.563 106 E N 0.369 120.634 120.200 0.108 0.000 2.366 106 E HA 0.355 4.704 4.350 -0.001 0.000 0.266 106 E C 0.818 177.444 176.600 0.044 0.000 1.015 106 E CA -0.331 56.112 56.400 0.072 0.000 0.906 106 E CB 0.346 30.058 29.700 0.021 0.000 0.979 106 E HN 0.594 nan 8.360 nan 0.000 0.443 107 R N 2.945 123.438 120.500 -0.012 0.000 2.357 107 R HA 0.213 4.552 4.340 -0.001 0.000 0.296 107 R C -1.075 175.080 176.300 -0.241 0.000 1.052 107 R CA -0.102 55.815 56.100 -0.305 0.000 0.988 107 R CB 1.054 31.243 30.300 -0.185 0.000 1.025 107 R HN 0.416 nan 8.270 nan 0.000 0.469 108 T N 3.797 118.179 114.554 -0.287 0.000 2.840 108 T HA 0.222 4.571 4.350 -0.001 0.000 0.287 108 T C -1.323 173.331 174.700 -0.078 0.000 0.991 108 T CA -0.818 61.202 62.100 -0.133 0.000 0.964 108 T CB 1.336 70.158 68.868 -0.076 0.000 0.954 108 T HN 0.506 nan 8.240 nan 0.000 0.438 109 D N 2.599 122.944 120.400 -0.092 0.000 2.175 109 D HA 0.560 5.199 4.640 -0.001 0.000 0.248 109 D C -0.460 175.818 176.300 -0.038 0.000 1.047 109 D CA 0.028 53.943 54.000 -0.142 0.000 0.883 109 D CB 1.043 41.694 40.800 -0.247 0.000 1.180 109 D HN 0.605 nan 8.370 nan 0.000 0.438 110 Y N -1.643 118.545 120.300 -0.188 0.000 2.638 110 Y HA 0.669 5.218 4.550 -0.002 0.000 0.335 110 Y C -1.559 174.279 175.900 -0.103 0.000 1.155 110 Y CA -1.322 56.696 58.100 -0.136 0.000 1.046 110 Y CB 0.638 39.043 38.460 -0.092 0.000 1.303 110 Y HN 0.082 nan 8.280 nan 0.000 0.460 111 V N 1.991 121.902 119.914 -0.005 0.000 2.513 111 V HA 0.449 4.568 4.120 -0.001 0.000 0.299 111 V C -0.671 175.487 176.094 0.106 0.000 1.035 111 V CA -0.737 61.561 62.300 -0.004 0.000 0.889 111 V CB 1.582 33.409 31.823 0.007 0.000 0.988 111 V HN 0.833 nan 8.190 nan 0.000 0.440 112 E N 2.696 122.952 120.200 0.093 0.000 2.212 112 E HA 0.642 4.991 4.350 -0.001 0.000 0.268 112 E C -1.472 174.868 176.600 -0.434 0.000 0.902 112 E CA -0.651 55.630 56.400 -0.197 0.000 0.779 112 E CB 2.736 32.230 29.700 -0.344 0.000 1.172 112 E HN 0.408 nan 8.360 nan 0.000 0.409 113 V N 3.415 123.026 119.914 -0.504 0.000 2.581 113 V HA 0.486 4.606 4.120 -0.001 0.000 0.303 113 V C -0.810 174.968 176.094 -0.528 0.000 1.041 113 V CA -0.585 61.506 62.300 -0.350 0.000 0.907 113 V CB 0.732 32.402 31.823 -0.256 0.000 0.994 113 V HN 0.511 nan 8.190 nan 0.000 0.442 114 F N 1.155 121.124 119.950 0.033 0.000 2.577 114 F HA 0.416 4.942 4.527 -0.002 0.000 0.318 114 F C 0.260 176.107 175.800 0.078 0.000 1.065 114 F CA -0.858 57.157 58.000 0.025 0.000 0.929 114 F CB 1.344 40.335 39.000 -0.014 0.000 1.237 114 F HN 0.437 nan 8.300 nan 0.000 0.468 115 D N 3.852 124.406 120.400 0.257 0.000 2.390 115 D HA 0.090 4.729 4.640 -0.001 0.000 0.249 115 D C -1.692 174.719 176.300 0.185 0.000 1.144 115 D CA -1.499 52.613 54.000 0.186 0.000 0.880 115 D CB 1.810 42.685 40.800 0.125 0.000 1.182 115 D HN 0.220 nan 8.370 nan 0.000 0.451 116 P HA -0.078 nan 4.420 nan 0.000 0.236 116 P C 1.193 178.552 177.300 0.098 0.000 1.177 116 P CA 0.470 63.657 63.100 0.144 0.000 0.773 116 P CB 0.353 32.136 31.700 0.138 0.000 0.878 117 V N -1.835 118.128 119.914 0.082 0.000 3.151 117 V HA 0.069 4.188 4.120 -0.001 0.000 0.241 117 V C 2.109 178.230 176.094 0.045 0.000 1.173 117 V CA 1.551 63.883 62.300 0.052 0.000 1.154 117 V CB -1.001 30.847 31.823 0.042 0.000 0.898 117 V HN 0.117 nan 8.190 nan 0.000 0.473 118 T N -1.527 113.062 114.554 0.058 0.000 3.067 118 T HA 0.224 4.573 4.350 -0.001 0.000 0.257 118 T C 1.272 176.007 174.700 0.059 0.000 1.105 118 T CA 0.690 62.821 62.100 0.051 0.000 1.104 118 T CB -0.420 68.481 68.868 0.055 0.000 0.925 118 T HN 0.644 nan 8.240 nan 0.000 0.498 119 L N -0.289 120.983 121.223 0.081 0.000 4.179 119 L HA -0.147 4.192 4.340 -0.001 0.000 0.418 119 L C -0.047 176.936 176.870 0.188 0.000 1.168 119 L CA 0.040 54.932 54.840 0.086 0.000 0.972 119 L CB -2.090 39.951 42.059 -0.030 0.000 2.005 119 L HN 0.423 nan 8.230 nan 0.000 0.935 120 L N 0.930 122.264 121.223 0.184 0.000 2.417 120 L HA 0.365 4.705 4.340 -0.001 0.000 0.268 120 L C -1.653 175.357 176.870 0.233 0.000 1.158 120 L CA -1.822 53.132 54.840 0.190 0.000 0.819 120 L CB 0.241 42.357 42.059 0.095 0.000 1.112 120 L HN -0.233 nan 8.230 nan 0.000 0.458 121 P HA 0.033 nan 4.420 nan 0.000 0.267 121 P C 0.394 177.624 177.300 -0.117 0.000 1.209 121 P CA -0.096 62.894 63.100 -0.184 0.000 0.763 121 P CB 0.685 32.269 31.700 -0.192 0.000 0.816 122 T N -0.062 114.397 114.554 -0.158 0.000 3.022 122 T HA 0.504 4.853 4.350 -0.001 0.000 0.250 122 T C 0.505 175.129 174.700 -0.126 0.000 1.060 122 T CA -0.026 62.015 62.100 -0.100 0.000 1.013 122 T CB 0.243 69.072 68.868 -0.065 0.000 0.982 122 T HN 0.477 nan 8.240 nan 0.000 0.508 123 A N 0.779 123.491 122.820 -0.181 0.000 2.547 123 A HA 0.631 4.950 4.320 -0.001 0.000 0.297 123 A C -1.978 175.515 177.584 -0.151 0.000 1.056 123 A CA -0.702 51.248 52.037 -0.145 0.000 0.688 123 A CB 1.702 20.620 19.000 -0.137 0.000 1.282 123 A HN 0.159 nan 8.150 nan 0.000 0.400 124 D N 2.285 122.632 120.400 -0.088 0.000 2.473 124 D HA 0.520 5.159 4.640 -0.001 0.000 0.253 124 D C -1.390 174.907 176.300 -0.003 0.000 1.233 124 D CA 0.019 53.993 54.000 -0.044 0.000 0.908 124 D CB 0.885 41.637 40.800 -0.080 0.000 1.170 124 D HN 0.429 nan 8.370 nan 0.000 0.558 125 I N 2.724 123.323 120.570 0.047 0.000 2.382 125 I HA 0.216 4.385 4.170 -0.001 0.000 0.286 125 I C 0.551 176.716 176.117 0.079 0.000 1.002 125 I CA -0.773 60.559 61.300 0.053 0.000 1.135 125 I CB 1.928 39.963 38.000 0.059 0.000 1.288 125 I HN 0.201 nan 8.210 nan 0.000 0.448 126 E N 6.455 126.684 120.200 0.050 0.000 2.344 126 E HA 0.256 4.605 4.350 -0.001 0.000 0.270 126 E C -1.000 175.581 176.600 -0.033 0.000 1.021 126 E CA -0.342 56.070 56.400 0.020 0.000 0.887 126 E CB 0.819 30.511 29.700 -0.015 0.000 0.997 126 E HN 0.479 nan 8.360 nan 0.000 0.429 127 L N 7.765 128.918 121.223 -0.117 0.000 2.255 127 L HA 0.360 4.699 4.340 -0.001 0.000 0.289 127 L C -1.991 174.665 176.870 -0.358 0.000 1.046 127 L CA -2.198 52.463 54.840 -0.299 0.000 0.816 127 L CB 0.770 42.612 42.059 -0.361 0.000 1.197 127 L HN 0.389 nan 8.230 nan 0.000 0.427 128 P HA 0.066 nan 4.420 nan 0.000 0.271 128 P C -0.399 176.749 177.300 -0.254 0.000 1.218 128 P CA 0.058 62.968 63.100 -0.317 0.000 0.780 128 P CB 0.687 32.203 31.700 -0.306 0.000 0.901 129 D N 0.739 121.052 120.400 -0.145 0.000 2.981 129 D HA -0.195 4.444 4.640 -0.001 0.000 0.223 129 D C 0.230 176.485 176.300 -0.076 0.000 1.151 129 D CA 1.498 55.443 54.000 -0.091 0.000 0.827 129 D CB -1.953 38.801 40.800 -0.076 0.000 1.101 129 D HN 0.720 nan 8.370 nan 0.000 0.426 130 A N -1.193 121.567 122.820 -0.100 0.000 2.519 130 A HA -0.175 4.144 4.320 -0.001 0.000 0.297 130 A C -0.861 176.701 177.584 -0.038 0.000 1.472 130 A CA 1.027 53.017 52.037 -0.078 0.000 0.739 130 A CB -0.963 18.016 19.000 -0.036 0.000 1.096 130 A HN 0.340 nan 8.150 nan 0.000 0.414 131 P HA 0.027 nan 4.420 nan 0.000 0.257 131 P C 0.526 177.919 177.300 0.155 0.000 1.241 131 P CA 0.176 63.318 63.100 0.069 0.000 0.816 131 P CB 0.190 31.985 31.700 0.159 0.000 1.150 132 R N 0.108 120.609 120.500 0.002 0.000 2.679 132 R HA 0.160 4.499 4.340 -0.001 0.000 0.268 132 R C 0.066 176.514 176.300 0.247 0.000 1.044 132 R CA -0.374 55.769 56.100 0.071 0.000 1.105 132 R CB 0.046 30.282 30.300 -0.106 0.000 0.989 132 R HN 0.022 nan 8.270 nan 0.000 0.447 133 F N 3.966 123.995 119.950 0.131 0.000 2.444 133 F HA 0.191 4.717 4.527 -0.002 0.000 0.360 133 F C -0.417 175.394 175.800 0.017 0.000 1.106 133 F CA -1.049 57.039 58.000 0.147 0.000 1.170 133 F CB 0.193 39.369 39.000 0.294 0.000 1.113 133 F HN 0.259 nan 8.300 nan 0.000 0.521 134 L N 7.948 129.178 121.223 0.012 0.000 2.261 134 L HA 0.573 4.912 4.340 -0.001 0.000 0.289 134 L C -0.391 176.110 176.870 -0.616 0.000 1.059 134 L CA -0.665 54.002 54.840 -0.288 0.000 0.816 134 L CB 1.034 43.043 42.059 -0.084 0.000 1.191 134 L HN 0.460 nan 8.230 nan 0.000 0.431 135 V N 2.336 121.797 119.914 -0.756 0.000 3.120 135 V HA 0.649 4.769 4.120 -0.001 0.000 0.303 135 V C 0.197 176.009 176.094 -0.471 0.000 1.238 135 V CA -0.436 61.358 62.300 -0.843 0.000 1.008 135 V CB 2.357 33.213 31.823 -1.611 0.000 1.064 135 V HN 0.731 nan 8.190 nan 0.000 0.434 136 G N 2.298 111.018 108.800 -0.133 0.000 2.391 136 G HA2 0.305 4.264 3.960 -0.001 0.000 0.234 136 G HA3 0.305 4.264 3.960 -0.001 0.000 0.234 136 G C 0.124 175.143 174.900 0.197 0.000 1.284 136 G CA 0.402 45.655 45.100 0.255 0.000 0.873 136 G HN 0.952 nan 8.290 nan 0.000 0.549 137 T N 2.869 117.680 114.554 0.428 0.000 2.769 137 T HA 0.189 4.538 4.350 -0.001 0.000 0.293 137 T C -0.731 174.337 174.700 0.613 0.000 0.931 137 T CA 0.517 62.816 62.100 0.332 0.000 1.139 137 T CB -0.052 68.968 68.868 0.253 0.000 0.881 137 T HN 0.293 nan 8.240 nan 0.000 0.532 138 Y N 4.147 124.504 120.300 0.095 0.000 2.356 138 Y HA 0.329 4.878 4.550 -0.001 0.000 0.334 138 Y C -1.792 174.078 175.900 -0.050 0.000 0.958 138 Y CA -3.670 54.374 58.100 -0.093 0.000 1.196 138 Y CB 0.921 39.277 38.460 -0.174 0.000 1.137 138 Y HN 0.450 nan 8.280 nan 0.000 0.485 139 P HA -0.179 nan 4.420 nan 0.000 0.216 139 P C 0.504 177.557 177.300 -0.411 0.000 1.154 139 P CA 1.985 64.942 63.100 -0.240 0.000 0.865 139 P CB 0.120 31.597 31.700 -0.372 0.000 0.789 140 W N -2.079 119.311 121.300 0.150 0.000 3.391 140 W HA 0.210 4.870 4.660 -0.001 0.000 0.372 140 W C 1.406 177.927 176.519 0.004 0.000 1.171 140 W CA -0.212 57.166 57.345 0.055 0.000 1.862 140 W CB -0.369 29.078 29.460 -0.021 0.000 1.048 140 W HN -0.116 nan 8.180 nan 0.000 0.726 141 M N -0.365 119.328 119.600 0.154 0.000 2.561 141 M HA 0.167 4.647 4.480 -0.001 0.000 0.238 141 M C -0.000 176.390 176.300 0.150 0.000 1.131 141 M CA 1.009 56.387 55.300 0.130 0.000 1.046 141 M CB -0.530 32.163 32.600 0.156 0.000 1.532 141 M HN -0.333 nan 8.290 nan 0.000 0.497 142 T N 0.046 114.647 114.554 0.079 0.000 3.105 142 T HA 0.482 4.831 4.350 -0.001 0.000 0.321 142 T C -0.821 173.896 174.700 0.029 0.000 1.135 142 T CA -0.492 61.664 62.100 0.093 0.000 1.053 142 T CB 2.264 71.189 68.868 0.093 0.000 1.133 142 T HN -0.017 nan 8.240 nan 0.000 0.463 143 S N 2.220 117.970 115.700 0.083 0.000 2.533 143 S HA 0.574 5.043 4.470 -0.001 0.000 0.271 143 S C -1.007 173.703 174.600 0.184 0.000 1.143 143 S CA -0.814 57.480 58.200 0.156 0.000 0.891 143 S CB 1.189 64.593 63.200 0.339 0.000 1.105 143 S HN 0.552 nan 8.310 nan 0.000 0.468 144 L N 2.649 124.008 121.223 0.225 0.000 2.334 144 L HA 0.487 4.826 4.340 -0.001 0.000 0.277 144 L C 1.028 178.061 176.870 0.272 0.000 1.075 144 L CA -0.657 54.323 54.840 0.233 0.000 0.804 144 L CB 1.282 43.470 42.059 0.214 0.000 1.174 144 L HN 0.816 nan 8.230 nan 0.000 0.438 145 T N -0.834 113.871 114.554 0.252 0.000 2.856 145 T HA 0.129 4.478 4.350 -0.001 0.000 0.306 145 T C -1.886 172.951 174.700 0.228 0.000 1.062 145 T CA -1.411 60.844 62.100 0.260 0.000 1.083 145 T CB 0.686 69.700 68.868 0.244 0.000 0.984 145 T HN 0.382 nan 8.240 nan 0.000 0.542 146 P HA -0.087 nan 4.420 nan 0.000 0.219 146 P C 0.958 178.342 177.300 0.140 0.000 1.146 146 P CA 1.113 64.311 63.100 0.164 0.000 0.808 146 P CB -0.113 31.671 31.700 0.140 0.000 0.779 147 D N -2.077 118.409 120.400 0.142 0.000 2.355 147 D HA 0.074 4.713 4.640 -0.001 0.000 0.218 147 D C 1.497 177.896 176.300 0.165 0.000 1.004 147 D CA 0.724 54.800 54.000 0.128 0.000 0.880 147 D CB -1.073 39.789 40.800 0.104 0.000 0.911 147 D HN 0.206 nan 8.370 nan 0.000 0.528 148 G N 0.636 109.562 108.800 0.210 0.000 2.184 148 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.264 148 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.264 148 G C 1.063 176.123 174.900 0.267 0.000 0.975 148 G CA 0.574 45.870 45.100 0.327 0.000 0.642 148 G HN 0.470 nan 8.290 nan 0.000 0.536 149 K N -0.315 120.185 120.400 0.166 0.000 2.365 149 K HA 0.164 4.483 4.320 -0.001 0.000 0.197 149 K C 0.469 177.123 176.600 0.090 0.000 1.042 149 K CA 1.129 57.473 56.287 0.094 0.000 0.987 149 K CB 0.309 32.857 32.500 0.080 0.000 0.779 149 K HN 0.357 nan 8.250 nan 0.000 0.484 150 T N 0.832 115.471 114.554 0.140 0.000 2.916 150 T HA 0.370 4.719 4.350 -0.001 0.000 0.298 150 T C -1.456 173.335 174.700 0.151 0.000 1.031 150 T CA -0.687 61.495 62.100 0.137 0.000 0.993 150 T CB 2.072 71.055 68.868 0.192 0.000 1.045 150 T HN 0.007 nan 8.240 nan 0.000 0.454 151 L N 3.960 125.258 121.223 0.127 0.000 2.307 151 L HA 0.730 5.069 4.340 -0.001 0.000 0.284 151 L C -1.518 175.408 176.870 0.093 0.000 1.023 151 L CA -0.867 54.058 54.840 0.141 0.000 0.810 151 L CB 0.723 42.880 42.059 0.164 0.000 1.231 151 L HN 0.573 nan 8.230 nan 0.000 0.423 152 L N 5.707 126.950 121.223 0.033 0.000 2.322 152 L HA 0.560 4.899 4.340 -0.001 0.000 0.281 152 L C -0.861 175.993 176.870 -0.028 0.000 1.014 152 L CA -0.622 54.125 54.840 -0.154 0.000 0.815 152 L CB 1.499 43.342 42.059 -0.359 0.000 1.247 152 L HN 0.566 nan 8.230 nan 0.000 0.421 153 F N 1.133 121.037 119.950 -0.078 0.000 2.577 153 F HA 0.572 5.099 4.527 -0.001 0.000 0.318 153 F C -0.993 174.829 175.800 0.036 0.000 1.065 153 F CA -1.278 56.725 58.000 0.005 0.000 0.929 153 F CB 1.000 40.017 39.000 0.028 0.000 1.237 153 F HN 0.268 nan 8.300 nan 0.000 0.468 154 Y N 2.454 122.841 120.300 0.144 0.000 2.299 154 Y HA 0.403 4.952 4.550 -0.002 0.000 0.326 154 Y C -0.393 175.621 175.900 0.190 0.000 1.164 154 Y CA -0.307 57.824 58.100 0.052 0.000 1.234 154 Y CB 1.189 39.712 38.460 0.104 0.000 1.219 154 Y HN 0.862 nan 8.280 nan 0.000 0.497 155 Q N 5.207 124.674 119.800 -0.555 0.000 2.353 155 Q HA 0.247 4.586 4.340 -0.001 0.000 0.268 155 Q C -1.207 174.330 176.000 -0.771 0.000 1.045 155 Q CA -0.607 55.001 55.803 -0.324 0.000 0.811 155 Q CB 1.277 29.910 28.738 -0.175 0.000 1.305 155 Q HN 0.866 nan 8.270 nan 0.000 0.447 156 F N 1.824 121.421 119.950 -0.588 0.000 2.500 156 F HA 0.344 4.870 4.527 -0.002 0.000 0.285 156 F C 0.406 176.052 175.800 -0.258 0.000 1.088 156 F CA 0.208 57.868 58.000 -0.567 0.000 1.432 156 F CB 0.953 39.462 39.000 -0.819 0.000 1.131 156 F HN 0.467 nan 8.300 nan 0.000 0.582 157 S N 1.606 117.247 115.700 -0.098 0.000 2.454 157 S HA 0.397 4.866 4.470 -0.001 0.000 0.306 157 S C -1.625 172.925 174.600 -0.083 0.000 1.100 157 S CA -1.487 56.659 58.200 -0.090 0.000 1.087 157 S CB 1.195 64.464 63.200 0.115 0.000 1.019 157 S HN 0.071 nan 8.310 nan 0.000 0.480 158 P HA 0.256 nan 4.420 nan 0.000 0.229 158 P C -0.052 177.102 177.300 -0.243 0.000 1.160 158 P CA 0.349 63.368 63.100 -0.135 0.000 0.777 158 P CB 0.131 31.780 31.700 -0.084 0.000 0.814 159 A N -0.711 121.936 122.820 -0.289 0.000 2.606 159 A HA 0.608 4.927 4.320 -0.001 0.000 0.293 159 A C -3.064 174.268 177.584 -0.419 0.000 1.082 159 A CA -1.804 50.019 52.037 -0.357 0.000 0.685 159 A CB 0.370 19.234 19.000 -0.226 0.000 1.284 159 A HN -0.275 nan 8.150 nan 0.000 0.408 160 P HA 0.290 nan 4.420 nan 0.000 0.257 160 P C -0.274 176.764 177.300 -0.436 0.000 1.162 160 P CA 1.263 64.050 63.100 -0.521 0.000 0.762 160 P CB 0.466 31.963 31.700 -0.338 0.000 0.753 161 A N 3.069 125.548 122.820 -0.569 0.000 2.594 161 A HA 0.694 5.014 4.320 -0.001 0.000 0.291 161 A C -1.373 175.949 177.584 -0.437 0.000 1.105 161 A CA -0.526 51.291 52.037 -0.367 0.000 0.694 161 A CB 1.389 20.227 19.000 -0.269 0.000 1.291 161 A HN 0.245 nan 8.150 nan 0.000 0.410 162 V N 0.690 120.406 119.914 -0.329 0.000 2.487 162 V HA 0.668 4.787 4.120 -0.001 0.000 0.298 162 V C 0.735 176.465 176.094 -0.606 0.000 1.028 162 V CA -0.075 61.953 62.300 -0.453 0.000 0.860 162 V CB 1.671 33.284 31.823 -0.351 0.000 0.991 162 V HN 1.332 nan 8.190 nan 0.000 0.427 163 G N 3.073 111.203 108.800 -1.117 0.000 2.377 163 G HA2 0.562 4.521 3.960 -0.001 0.000 0.299 163 G HA3 0.562 4.521 3.960 -0.001 0.000 0.299 163 G C -0.864 173.578 174.900 -0.764 0.000 1.150 163 G CA -0.359 44.059 45.100 -1.136 0.000 0.847 163 G HN 0.560 nan 8.290 nan 0.000 0.501 164 V N 2.237 121.879 119.914 -0.454 0.000 2.384 164 V HA 0.381 4.501 4.120 -0.001 0.000 0.287 164 V C -0.216 175.761 176.094 -0.195 0.000 1.020 164 V CA -0.639 61.459 62.300 -0.337 0.000 0.850 164 V CB 1.458 33.051 31.823 -0.383 0.000 0.987 164 V HN 0.511 nan 8.190 nan 0.000 0.436 165 V N 3.414 123.332 119.914 0.007 0.000 2.409 165 V HA 0.361 4.480 4.120 -0.001 0.000 0.291 165 V C -0.260 175.861 176.094 0.045 0.000 1.020 165 V CA -0.609 61.740 62.300 0.082 0.000 0.848 165 V CB 1.923 33.879 31.823 0.221 0.000 0.990 165 V HN 0.895 nan 8.190 nan 0.000 0.430 166 D N 4.157 124.567 120.400 0.017 0.000 2.374 166 D HA 0.226 4.865 4.640 -0.001 0.000 0.240 166 D C 0.946 177.248 176.300 0.003 0.000 1.229 166 D CA 0.061 54.071 54.000 0.017 0.000 0.895 166 D CB 1.005 41.808 40.800 0.005 0.000 1.046 166 D HN 0.451 nan 8.370 nan 0.000 0.498 167 L N 2.669 123.883 121.223 -0.015 0.000 2.156 167 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 167 L C 2.136 178.942 176.870 -0.108 0.000 1.095 167 L CA 0.711 55.499 54.840 -0.087 0.000 0.770 167 L CB -0.093 41.870 42.059 -0.160 0.000 0.914 167 L HN 0.479 nan 8.230 nan 0.000 0.439 168 E N 0.234 120.394 120.200 -0.065 0.000 2.076 168 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 168 E C 2.071 178.647 176.600 -0.040 0.000 0.979 168 E CA 0.933 57.299 56.400 -0.057 0.000 0.807 168 E CB -0.040 29.645 29.700 -0.025 0.000 0.761 168 E HN 0.414 nan 8.360 nan 0.000 0.454 169 G N 0.107 108.894 108.800 -0.023 0.000 2.813 169 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.209 169 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.209 169 G C -0.041 174.852 174.900 -0.013 0.000 1.150 169 G CA 0.065 45.157 45.100 -0.013 0.000 0.785 169 G HN 0.171 nan 8.290 nan 0.000 0.535 170 K N -1.034 119.352 120.400 -0.023 0.000 3.257 170 K HA -0.109 4.210 4.320 -0.001 0.000 0.270 170 K C -0.099 176.511 176.600 0.017 0.000 0.984 170 K CA 0.287 56.563 56.287 -0.018 0.000 0.739 170 K CB -1.804 30.676 32.500 -0.033 0.000 1.351 170 K HN 0.654 nan 8.250 nan 0.000 0.463 171 A N 0.763 123.605 122.820 0.037 0.000 2.547 171 A HA 0.591 4.910 4.320 -0.001 0.000 0.297 171 A C -0.763 176.888 177.584 0.111 0.000 1.056 171 A CA -0.861 51.222 52.037 0.077 0.000 0.688 171 A CB 0.766 19.796 19.000 0.050 0.000 1.282 171 A HN 0.277 nan 8.150 nan 0.000 0.400 172 F N 2.215 122.189 119.950 0.042 0.000 2.608 172 F HA 0.303 4.830 4.527 -0.001 0.000 0.380 172 F C 0.920 176.751 175.800 0.052 0.000 1.083 172 F CA 0.659 58.699 58.000 0.067 0.000 1.266 172 F CB 0.755 39.799 39.000 0.074 0.000 1.076 172 F HN 0.588 nan 8.300 nan 0.000 0.574 173 K N 5.039 124.898 120.400 -0.901 0.000 2.214 173 K HA 0.219 4.538 4.320 -0.001 0.000 0.210 173 K C -0.146 175.976 176.600 -0.797 0.000 1.036 173 K CA 0.784 56.715 56.287 -0.594 0.000 0.958 173 K CB -0.076 32.238 32.500 -0.310 0.000 0.973 173 K HN 0.834 nan 8.250 nan 0.000 0.466 174 R N -1.266 118.591 120.500 -1.070 0.000 2.741 174 R HA 0.394 4.733 4.340 -0.001 0.000 0.276 174 R C -1.012 175.122 176.300 -0.277 0.000 1.028 174 R CA -0.755 55.067 56.100 -0.464 0.000 0.865 174 R CB 0.426 30.605 30.300 -0.202 0.000 1.268 174 R HN -0.217 nan 8.270 nan 0.000 0.475 175 M N 1.902 121.506 119.600 0.007 0.000 2.367 175 M HA 0.454 4.933 4.480 -0.001 0.000 0.339 175 M C -0.668 175.567 176.300 -0.108 0.000 1.177 175 M CA -0.739 54.535 55.300 -0.043 0.000 1.068 175 M CB 1.095 33.716 32.600 0.035 0.000 1.602 175 M HN 0.558 nan 8.290 nan 0.000 0.457 176 L N 2.087 123.215 121.223 -0.158 0.000 2.322 176 L HA 0.391 4.730 4.340 -0.001 0.000 0.281 176 L C -0.272 176.539 176.870 -0.098 0.000 1.014 176 L CA -0.944 53.832 54.840 -0.108 0.000 0.815 176 L CB 1.478 43.474 42.059 -0.105 0.000 1.247 176 L HN 0.501 nan 8.230 nan 0.000 0.421 177 D N 2.523 122.880 120.400 -0.072 0.000 2.350 177 D HA 0.369 5.008 4.640 -0.001 0.000 0.249 177 D C -0.075 176.188 176.300 -0.062 0.000 1.119 177 D CA 0.130 54.083 54.000 -0.078 0.000 0.886 177 D CB 1.862 42.627 40.800 -0.060 0.000 1.195 177 D HN 0.258 nan 8.370 nan 0.000 0.437 178 V N -0.073 119.798 119.914 -0.072 0.000 3.126 178 V HA 0.725 4.844 4.120 -0.001 0.000 0.314 178 V C -2.556 173.518 176.094 -0.033 0.000 1.138 178 V CA -1.873 60.403 62.300 -0.040 0.000 1.034 178 V CB 1.274 33.098 31.823 0.002 0.000 1.075 178 V HN 0.279 nan 8.190 nan 0.000 0.442 179 P HA 0.224 nan 4.420 nan 0.000 0.312 179 P C -0.834 176.476 177.300 0.017 0.000 1.307 179 P CA -0.089 63.038 63.100 0.045 0.000 0.738 179 P CB 0.143 31.941 31.700 0.162 0.000 1.422 180 D N -0.143 120.289 120.400 0.055 0.000 2.508 180 D HA 0.156 4.795 4.640 -0.001 0.000 0.224 180 D C -0.761 175.603 176.300 0.108 0.000 1.171 180 D CA -0.168 53.868 54.000 0.059 0.000 1.006 180 D CB -1.176 39.699 40.800 0.125 0.000 1.073 180 D HN 0.326 nan 8.370 nan 0.000 0.513 181 C N 1.336 120.575 119.300 -0.101 0.000 3.213 181 C HA 0.824 5.283 4.460 -0.001 0.000 0.319 181 C C -1.083 173.654 174.990 -0.421 0.000 1.386 181 C CA -1.121 57.892 59.018 -0.009 0.000 1.494 181 C CB 0.712 28.549 27.740 0.162 0.000 1.905 181 C HN 0.357 nan 8.230 nan 0.000 0.456 182 Y N -1.120 119.330 120.300 0.251 0.000 2.534 182 Y HA 0.687 5.236 4.550 -0.002 0.000 0.345 182 Y C 0.015 176.033 175.900 0.198 0.000 1.031 182 Y CA 0.171 58.287 58.100 0.027 0.000 1.022 182 Y CB 0.966 39.493 38.460 0.111 0.000 1.292 182 Y HN 1.138 nan 8.280 nan 0.000 0.459 183 H N 0.233 119.263 119.070 -0.066 0.000 4.861 183 H HA -0.041 4.514 4.556 -0.001 0.000 0.261 183 H C -1.691 173.494 175.328 -0.238 0.000 0.539 183 H CA 0.210 56.189 56.048 -0.116 0.000 0.738 183 H CB -0.301 29.441 29.762 -0.034 0.000 0.876 183 H HN 0.629 nan 8.280 nan 0.000 0.310 184 I N 1.955 122.287 120.570 -0.397 0.000 2.529 184 I HA 0.238 4.408 4.170 -0.001 0.000 0.284 184 I C -0.997 174.877 176.117 -0.404 0.000 1.088 184 I CA -0.233 60.918 61.300 -0.247 0.000 1.062 184 I CB 0.938 38.817 38.000 -0.201 0.000 1.218 184 I HN 0.221 nan 8.210 nan 0.000 0.442 185 F N 6.874 126.924 119.950 0.166 0.000 2.359 185 F HA 0.486 5.012 4.527 -0.001 0.000 0.369 185 F C -2.462 173.411 175.800 0.122 0.000 1.084 185 F CA -2.798 55.052 58.000 -0.249 0.000 1.096 185 F CB 0.875 39.330 39.000 -0.909 0.000 1.335 185 F HN 0.130 nan 8.300 nan 0.000 0.457 186 P HA 0.221 nan 4.420 nan 0.000 0.280 186 P C 0.646 178.244 177.300 0.496 0.000 1.244 186 P CA -0.129 63.271 63.100 0.501 0.000 0.784 186 P CB 1.166 33.124 31.700 0.430 0.000 0.913 187 T N -0.631 114.187 114.554 0.441 0.000 3.004 187 T HA 0.638 4.987 4.350 -0.001 0.000 0.266 187 T C 0.334 175.184 174.700 0.250 0.000 0.986 187 T CA -0.095 62.220 62.100 0.358 0.000 0.902 187 T CB 0.206 69.308 68.868 0.390 0.000 1.118 187 T HN 0.471 nan 8.240 nan 0.000 0.522 188 A N 1.339 124.302 122.820 0.239 0.000 2.586 188 A HA 0.722 5.041 4.320 -0.001 0.000 0.290 188 A C -2.565 175.105 177.584 0.144 0.000 1.086 188 A CA -1.324 50.804 52.037 0.151 0.000 0.665 188 A CB 0.447 19.505 19.000 0.097 0.000 1.279 188 A HN -0.097 nan 8.150 nan 0.000 0.423 189 P HA -0.073 nan 4.420 nan 0.000 0.221 189 P C 0.184 177.480 177.300 -0.008 0.000 1.145 189 P CA 2.000 65.142 63.100 0.070 0.000 0.795 189 P CB 0.115 31.828 31.700 0.022 0.000 0.775 190 D N -3.316 116.997 120.400 -0.145 0.000 2.563 190 D HA 0.098 4.737 4.640 -0.001 0.000 0.237 190 D C -0.468 175.592 176.300 -0.400 0.000 1.282 190 D CA -0.189 53.438 54.000 -0.621 0.000 0.816 190 D CB -0.207 40.260 40.800 -0.556 0.000 1.066 190 D HN -0.090 nan 8.370 nan 0.000 0.501 191 T N 0.449 115.067 114.554 0.108 0.000 3.041 191 T HA 0.580 4.929 4.350 -0.001 0.000 0.321 191 T C -0.981 173.943 174.700 0.373 0.000 1.184 191 T CA -0.773 61.407 62.100 0.133 0.000 1.050 191 T CB 1.451 70.326 68.868 0.012 0.000 1.159 191 T HN 0.176 nan 8.240 nan 0.000 0.469 192 F N 0.132 120.167 119.950 0.141 0.000 2.685 192 F HA 0.917 5.443 4.527 -0.001 0.000 0.315 192 F C -2.045 173.772 175.800 0.029 0.000 1.126 192 F CA -1.816 56.301 58.000 0.196 0.000 0.950 192 F CB 0.939 40.058 39.000 0.198 0.000 1.360 192 F HN 0.406 nan 8.300 nan 0.000 0.469 193 F N 1.570 121.714 119.950 0.324 0.000 2.538 193 F HA 0.802 5.328 4.527 -0.001 0.000 0.325 193 F C -0.072 176.002 175.800 0.457 0.000 1.066 193 F CA -0.826 57.327 58.000 0.255 0.000 0.946 193 F CB 2.276 41.397 39.000 0.201 0.000 1.199 193 F HN 0.354 nan 8.300 nan 0.000 0.473 194 M N 1.470 121.401 119.600 0.552 0.000 2.658 194 M HA 0.341 4.820 4.480 -0.001 0.000 0.295 194 M C -1.123 175.569 176.300 0.653 0.000 1.248 194 M CA -0.799 54.843 55.300 0.570 0.000 0.843 194 M CB 2.664 35.505 32.600 0.401 0.000 1.749 194 M HN 0.561 nan 8.290 nan 0.000 0.464 195 H N 0.683 120.130 119.070 0.628 0.000 2.519 195 H HA 0.420 4.976 4.556 -0.001 0.000 0.316 195 H C -1.479 174.123 175.328 0.458 0.000 1.065 195 H CA -0.672 55.696 56.048 0.534 0.000 1.264 195 H CB 0.980 31.052 29.762 0.516 0.000 1.413 195 H HN 0.744 nan 8.280 nan 0.000 0.465 196 C N 5.077 124.383 119.300 0.010 0.000 2.398 196 C HA 0.186 4.645 4.460 -0.001 0.000 0.364 196 C C 2.149 177.016 174.990 -0.204 0.000 1.219 196 C CA -0.712 58.317 59.018 0.018 0.000 2.312 196 C CB 0.976 28.827 27.740 0.185 0.000 2.428 196 C HN 0.961 nan 8.230 nan 0.000 0.564 197 R N 1.320 121.835 120.500 0.025 0.000 2.105 197 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 197 R C 1.429 177.686 176.300 -0.072 0.000 1.135 197 R CA 2.425 58.524 56.100 -0.001 0.000 0.967 197 R CB -0.330 30.037 30.300 0.111 0.000 0.861 197 R HN 0.945 nan 8.270 nan 0.000 0.442 198 D N -1.431 118.930 120.400 -0.066 0.000 2.378 198 D HA 0.001 4.640 4.640 -0.001 0.000 0.227 198 D C 1.074 177.242 176.300 -0.221 0.000 1.012 198 D CA 1.018 54.951 54.000 -0.111 0.000 0.905 198 D CB 0.010 40.759 40.800 -0.086 0.000 0.895 198 D HN 0.434 nan 8.370 nan 0.000 0.532 199 G N -0.395 108.231 108.800 -0.291 0.000 2.175 199 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 199 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 199 G C 0.372 175.050 174.900 -0.369 0.000 0.982 199 G CA 0.430 45.138 45.100 -0.654 0.000 0.641 199 G HN 0.841 nan 8.290 nan 0.000 0.527 200 S N -0.571 115.136 115.700 0.012 0.000 2.738 200 S HA 0.864 5.333 4.470 -0.001 0.000 0.284 200 S C 0.297 175.235 174.600 0.565 0.000 1.146 200 S CA -0.934 57.462 58.200 0.328 0.000 0.997 200 S CB 1.982 65.363 63.200 0.302 0.000 1.081 200 S HN 0.584 nan 8.310 nan 0.000 0.553 201 L N 0.457 122.050 121.223 0.617 0.000 2.352 201 L HA 0.754 5.093 4.340 -0.001 0.000 0.269 201 L C 0.047 177.114 176.870 0.328 0.000 1.034 201 L CA -1.032 54.128 54.840 0.533 0.000 0.806 201 L CB 1.534 43.912 42.059 0.531 0.000 1.244 201 L HN 0.906 nan 8.230 nan 0.000 0.447 202 A N 1.805 124.736 122.820 0.184 0.000 2.330 202 A HA 0.454 4.773 4.320 -0.001 0.000 0.313 202 A C -0.761 176.651 177.584 -0.286 0.000 1.124 202 A CA -0.621 51.294 52.037 -0.203 0.000 0.774 202 A CB 1.158 19.946 19.000 -0.354 0.000 1.198 202 A HN 0.668 nan 8.150 nan 0.000 0.465 203 K N 2.428 122.515 120.400 -0.522 0.000 2.258 203 K HA 0.531 4.850 4.320 -0.001 0.000 0.284 203 K C -1.273 174.911 176.600 -0.693 0.000 1.051 203 K CA -0.229 55.442 56.287 -1.027 0.000 0.923 203 K CB 0.827 32.747 32.500 -0.968 0.000 1.046 203 K HN 0.411 nan 8.250 nan 0.000 0.474 204 V N 3.755 123.175 119.914 -0.823 0.000 2.350 204 V HA 0.435 4.555 4.120 -0.001 0.000 0.285 204 V C -0.365 175.416 176.094 -0.523 0.000 1.014 204 V CA -0.948 60.918 62.300 -0.722 0.000 0.831 204 V CB 1.050 32.178 31.823 -1.158 0.000 1.000 204 V HN 0.890 nan 8.190 nan 0.000 0.433 205 A N 6.195 128.854 122.820 -0.268 0.000 2.276 205 A HA 0.948 5.267 4.320 -0.001 0.000 0.316 205 A C -0.705 176.866 177.584 -0.022 0.000 1.229 205 A CA -0.360 51.587 52.037 -0.150 0.000 0.851 205 A CB 0.507 19.411 19.000 -0.159 0.000 1.165 205 A HN 0.920 nan 8.150 nan 0.000 0.513 206 F N 0.859 120.761 119.950 -0.080 0.000 2.640 206 F HA 0.946 5.473 4.527 -0.001 0.000 0.324 206 F C 0.275 176.065 175.800 -0.018 0.000 1.077 206 F CA -0.736 57.240 58.000 -0.039 0.000 0.965 206 F CB 1.164 40.172 39.000 0.014 0.000 1.351 206 F HN 0.733 nan 8.300 nan 0.000 0.487 207 G N -0.394 108.486 108.800 0.132 0.000 3.015 207 G HA2 0.440 4.399 3.960 -0.001 0.000 0.281 207 G HA3 0.440 4.399 3.960 -0.001 0.000 0.281 207 G C -0.169 174.838 174.900 0.179 0.000 1.386 207 G CA -0.396 44.737 45.100 0.054 0.000 0.959 207 G HN 0.720 nan 8.290 nan 0.000 0.522 208 T N -0.595 114.011 114.554 0.086 0.000 2.833 208 T HA 0.037 4.386 4.350 -0.001 0.000 0.269 208 T C 0.610 175.333 174.700 0.037 0.000 1.054 208 T CA 1.886 64.023 62.100 0.061 0.000 1.135 208 T CB -0.057 68.826 68.868 0.026 0.000 0.869 208 T HN 0.484 nan 8.240 nan 0.000 0.466 209 E N -1.152 119.069 120.200 0.034 0.000 2.413 209 E HA 0.538 4.887 4.350 -0.001 0.000 0.277 209 E C -0.398 176.216 176.600 0.024 0.000 0.958 209 E CA 0.193 56.606 56.400 0.022 0.000 0.779 209 E CB 1.607 31.314 29.700 0.011 0.000 1.278 209 E HN 0.308 nan 8.360 nan 0.000 0.456 210 G N 0.796 109.606 108.800 0.017 0.000 2.619 210 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.686 210 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.686 210 G C -0.682 174.227 174.900 0.015 0.000 1.256 210 G CA -0.458 44.649 45.100 0.011 0.000 0.826 210 G HN 0.599 nan 8.290 nan 0.000 0.619 211 T N 3.885 118.443 114.554 0.005 0.000 2.888 211 T HA 0.476 4.825 4.350 -0.001 0.000 0.301 211 T C -1.052 173.651 174.700 0.006 0.000 1.001 211 T CA 0.309 62.410 62.100 0.001 0.000 1.147 211 T CB 0.950 69.814 68.868 -0.006 0.000 0.931 211 T HN 0.681 nan 8.240 nan 0.000 0.541 212 P HA 0.168 nan 4.420 nan 0.000 0.274 212 P C -0.404 176.877 177.300 -0.031 0.000 1.246 212 P CA -0.574 62.535 63.100 0.015 0.000 0.795 212 P CB 0.759 32.480 31.700 0.035 0.000 1.006 213 E N 1.706 121.874 120.200 -0.053 0.000 2.152 213 E HA 0.290 4.639 4.350 -0.001 0.000 0.285 213 E C -0.899 175.627 176.600 -0.124 0.000 1.043 213 E CA -0.397 55.958 56.400 -0.074 0.000 0.839 213 E CB 0.130 29.787 29.700 -0.072 0.000 1.069 213 E HN 0.338 nan 8.360 nan 0.000 0.399 214 I N 4.344 124.849 120.570 -0.109 0.000 2.410 214 I HA 0.225 4.394 4.170 -0.001 0.000 0.286 214 I C -0.620 175.423 176.117 -0.123 0.000 1.009 214 I CA -0.636 60.564 61.300 -0.165 0.000 1.111 214 I CB 2.095 40.009 38.000 -0.142 0.000 1.262 214 I HN 0.426 nan 8.210 nan 0.000 0.443 215 T N 3.991 118.437 114.554 -0.180 0.000 2.812 215 T HA 0.412 4.761 4.350 -0.001 0.000 0.282 215 T C -0.401 174.234 174.700 -0.108 0.000 0.990 215 T CA -0.610 61.448 62.100 -0.071 0.000 0.960 215 T CB 1.061 69.894 68.868 -0.060 0.000 0.948 215 T HN 0.358 nan 8.240 nan 0.000 0.438 216 H N 1.781 120.869 119.070 0.030 0.000 2.481 216 H HA 0.381 4.936 4.556 -0.001 0.000 0.339 216 H C 0.976 176.383 175.328 0.132 0.000 1.131 216 H CA -0.307 55.792 56.048 0.085 0.000 1.301 216 H CB 1.512 31.316 29.762 0.071 0.000 1.476 216 H HN 0.725 nan 8.280 nan 0.000 0.529 217 T N -0.064 114.680 114.554 0.316 0.000 2.732 217 T HA 0.086 4.436 4.350 -0.001 0.000 0.287 217 T C 0.563 175.446 174.700 0.305 0.000 0.993 217 T CA -0.904 61.403 62.100 0.345 0.000 0.966 217 T CB 0.957 70.122 68.868 0.494 0.000 1.047 217 T HN 0.499 nan 8.240 nan 0.000 0.527 218 E N -0.351 120.019 120.200 0.284 0.000 2.418 218 E HA 0.296 4.645 4.350 -0.001 0.000 0.261 218 E C -0.388 176.267 176.600 0.091 0.000 1.070 218 E CA -0.089 56.393 56.400 0.136 0.000 0.931 218 E CB 0.455 30.193 29.700 0.064 0.000 0.954 218 E HN 0.497 nan 8.360 nan 0.000 0.439 219 V N 4.616 124.520 119.914 -0.016 0.000 2.673 219 V HA -0.090 4.029 4.120 -0.001 0.000 0.303 219 V C 0.600 176.567 176.094 -0.211 0.000 1.046 219 V CA 0.912 63.137 62.300 -0.125 0.000 1.126 219 V CB -0.070 31.637 31.823 -0.193 0.000 0.934 219 V HN 0.707 nan 8.190 nan 0.000 0.487 220 F N 2.670 122.346 119.950 -0.455 0.000 2.746 220 F HA 0.475 5.001 4.527 -0.001 0.000 0.320 220 F C 0.252 175.881 175.800 -0.286 0.000 1.097 220 F CA -0.468 57.212 58.000 -0.534 0.000 1.195 220 F CB -0.292 38.161 39.000 -0.911 0.000 1.056 220 F HN 0.651 nan 8.300 nan 0.000 0.562 221 H N -1.465 117.193 119.070 -0.685 0.000 3.046 221 H HA 0.717 5.272 4.556 -0.001 0.000 0.361 221 H C -3.344 171.759 175.328 -0.374 0.000 1.235 221 H CA -2.501 53.236 56.048 -0.519 0.000 1.146 221 H CB 0.759 30.026 29.762 -0.824 0.000 1.859 221 H HN -0.184 nan 8.280 nan 0.000 0.548 222 P HA 0.043 nan 4.420 nan 0.000 0.272 222 P C 0.229 177.434 177.300 -0.158 0.000 1.240 222 P CA -0.294 62.697 63.100 -0.182 0.000 0.791 222 P CB 1.301 32.918 31.700 -0.138 0.000 0.978 223 E N 0.676 120.775 120.200 -0.168 0.000 2.265 223 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 223 E C 0.677 177.158 176.600 -0.198 0.000 0.996 223 E CA 1.476 57.803 56.400 -0.121 0.000 0.832 223 E CB -0.643 29.013 29.700 -0.074 0.000 0.756 223 E HN 0.430 nan 8.360 nan 0.000 0.491 224 D N 0.097 120.308 120.400 -0.315 0.000 2.402 224 D HA 0.053 4.692 4.640 -0.001 0.000 0.216 224 D C -0.288 175.411 176.300 -1.001 0.000 1.128 224 D CA -0.251 53.375 54.000 -0.623 0.000 0.833 224 D CB -0.083 40.551 40.800 -0.277 0.000 0.971 224 D HN 0.251 nan 8.370 nan 0.000 0.503 225 E N 0.031 119.791 120.200 -0.733 0.000 2.174 225 E HA 0.322 4.671 4.350 -0.001 0.000 0.282 225 E C -1.107 175.025 176.600 -0.780 0.000 0.992 225 E CA -0.667 55.350 56.400 -0.637 0.000 0.803 225 E CB 0.818 30.355 29.700 -0.271 0.000 1.090 225 E HN -0.082 nan 8.360 nan 0.000 0.396 226 F N 3.836 123.547 119.950 -0.397 0.000 2.411 226 F HA 0.327 4.854 4.527 -0.001 0.000 0.352 226 F C -0.306 175.197 175.800 -0.495 0.000 1.123 226 F CA -0.838 56.811 58.000 -0.585 0.000 1.044 226 F CB 0.667 38.972 39.000 -1.157 0.000 1.135 226 F HN 0.288 nan 8.300 nan 0.000 0.461 227 L N 4.918 125.982 121.223 -0.265 0.000 2.275 227 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 227 L C 0.344 177.321 176.870 0.177 0.000 1.046 227 L CA -0.503 54.187 54.840 -0.251 0.000 0.805 227 L CB 0.833 42.264 42.059 -1.047 0.000 1.193 227 L HN 0.497 nan 8.230 nan 0.000 0.426 228 I N -0.288 120.551 120.570 0.448 0.000 2.938 228 I HA 0.135 4.304 4.170 -0.001 0.000 0.285 228 I C 0.916 177.253 176.117 0.367 0.000 1.182 228 I CA -0.158 61.404 61.300 0.437 0.000 1.388 228 I CB 0.449 38.671 38.000 0.369 0.000 1.390 228 I HN 0.520 nan 8.210 nan 0.000 0.600 229 N N 1.320 120.082 118.700 0.103 0.000 2.550 229 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 229 N C -0.126 175.020 175.510 -0.606 0.000 1.110 229 N CA 0.979 53.840 53.050 -0.315 0.000 0.912 229 N CB -0.438 37.466 38.487 -0.971 0.000 0.968 229 N HN 0.663 nan 8.380 nan 0.000 0.448 230 H N -0.386 118.542 119.070 -0.237 0.000 2.429 230 H HA 0.261 4.816 4.556 -0.002 0.000 0.237 230 H C -2.170 173.048 175.328 -0.184 0.000 1.378 230 H CA -1.572 54.359 56.048 -0.196 0.000 1.170 230 H CB 0.548 30.178 29.762 -0.221 0.000 1.671 230 H HN 0.151 nan 8.280 nan 0.000 0.541 231 P HA 0.167 nan 4.420 nan 0.000 0.272 231 P C -0.187 177.003 177.300 -0.183 0.000 1.230 231 P CA -0.355 62.375 63.100 -0.616 0.000 0.788 231 P CB 1.275 31.921 31.700 -1.757 0.000 0.949 232 A N 1.978 124.721 122.820 -0.129 0.000 2.309 232 A HA 0.444 4.763 4.320 -0.001 0.000 0.298 232 A C -1.210 176.293 177.584 -0.134 0.000 1.165 232 A CA -0.295 51.768 52.037 0.044 0.000 0.821 232 A CB -0.012 19.074 19.000 0.144 0.000 1.102 232 A HN 0.578 nan 8.150 nan 0.000 0.500 233 Y N 2.255 122.395 120.300 -0.266 0.000 2.329 233 Y HA 0.519 5.068 4.550 -0.001 0.000 0.328 233 Y C -0.101 175.679 175.900 -0.199 0.000 0.992 233 Y CA -0.899 56.860 58.100 -0.568 0.000 1.151 233 Y CB 1.948 39.624 38.460 -1.306 0.000 1.150 233 Y HN 0.560 nan 8.280 nan 0.000 0.450 234 S N 5.842 121.205 115.700 -0.562 0.000 2.434 234 S HA 0.173 4.643 4.470 -0.001 0.000 0.318 234 S C 0.857 174.968 174.600 -0.814 0.000 1.062 234 S CA -0.434 57.525 58.200 -0.402 0.000 1.116 234 S CB 0.901 64.104 63.200 0.005 0.000 0.977 234 S HN 1.013 nan 8.310 nan 0.000 0.480 235 Q N 4.221 123.545 119.800 -0.794 0.000 2.124 235 Q HA -0.087 4.253 4.340 -0.001 0.000 0.202 235 Q C 1.543 177.411 176.000 -0.220 0.000 0.977 235 Q CA 1.490 56.945 55.803 -0.580 0.000 0.850 235 Q CB 0.021 28.672 28.738 -0.145 0.000 0.901 235 Q HN 0.712 nan 8.270 nan 0.000 0.429 236 K N -0.621 119.702 120.400 -0.129 0.000 2.211 236 K HA -0.055 4.265 4.320 -0.001 0.000 0.203 236 K C 1.725 178.296 176.600 -0.049 0.000 1.050 236 K CA 0.944 57.200 56.287 -0.052 0.000 0.945 236 K CB 0.082 32.568 32.500 -0.023 0.000 0.732 236 K HN 0.173 nan 8.250 nan 0.000 0.451 237 A N 0.508 123.287 122.820 -0.068 0.000 2.178 237 A HA 0.179 4.498 4.320 -0.001 0.000 0.211 237 A C 1.361 178.898 177.584 -0.078 0.000 1.157 237 A CA 0.687 52.708 52.037 -0.027 0.000 0.780 237 A CB -0.205 18.843 19.000 0.080 0.000 0.828 237 A HN 0.355 nan 8.150 nan 0.000 0.476 238 G N -0.481 108.234 108.800 -0.142 0.000 2.305 238 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.287 238 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.287 238 G C 0.169 175.000 174.900 -0.115 0.000 1.036 238 G CA 0.731 45.775 45.100 -0.094 0.000 0.887 238 G HN 0.734 nan 8.290 nan 0.000 0.505 239 R N -0.565 119.804 120.500 -0.220 0.000 2.343 239 R HA 0.699 5.038 4.340 -0.001 0.000 0.320 239 R C -0.595 175.528 176.300 -0.295 0.000 0.956 239 R CA -1.178 54.741 56.100 -0.301 0.000 0.836 239 R CB 0.816 30.833 30.300 -0.471 0.000 1.151 239 R HN 0.346 nan 8.270 nan 0.000 0.450 240 L N 5.700 126.746 121.223 -0.295 0.000 2.280 240 L HA 0.515 4.855 4.340 -0.001 0.000 0.287 240 L C -1.400 175.274 176.870 -0.328 0.000 1.023 240 L CA -0.512 54.103 54.840 -0.376 0.000 0.819 240 L CB 1.760 43.465 42.059 -0.590 0.000 1.212 240 L HN 0.464 nan 8.230 nan 0.000 0.420 241 V N 5.567 125.290 119.914 -0.318 0.000 2.357 241 V HA 0.371 4.491 4.120 -0.001 0.000 0.284 241 V C -1.015 175.030 176.094 -0.082 0.000 1.018 241 V CA -0.483 61.711 62.300 -0.178 0.000 0.841 241 V CB 1.409 33.113 31.823 -0.198 0.000 0.991 241 V HN 0.759 nan 8.190 nan 0.000 0.437 242 W N 8.611 129.876 121.300 -0.059 0.000 2.466 242 W HA 0.491 5.150 4.660 -0.002 0.000 0.303 242 W C -2.954 173.602 176.519 0.061 0.000 0.999 242 W CA -2.860 54.471 57.345 -0.023 0.000 1.437 242 W CB 2.158 31.584 29.460 -0.056 0.000 1.274 242 W HN 0.407 nan 8.180 nan 0.000 0.417 243 P HA 0.184 nan 4.420 nan 0.000 0.274 243 P C 0.218 177.705 177.300 0.311 0.000 1.237 243 P CA 0.516 63.781 63.100 0.274 0.000 0.793 243 P CB 1.175 33.000 31.700 0.208 0.000 0.977 244 T N -1.537 113.134 114.554 0.195 0.000 2.937 244 T HA 0.271 4.620 4.350 -0.001 0.000 0.283 244 T C 0.780 175.641 174.700 0.268 0.000 1.012 244 T CA -0.246 61.947 62.100 0.156 0.000 0.997 244 T CB 0.159 69.048 68.868 0.036 0.000 1.136 244 T HN 0.150 nan 8.240 nan 0.000 0.551 245 Y N 0.988 121.328 120.300 0.067 0.000 2.384 245 Y HA -0.043 4.506 4.550 -0.001 0.000 0.289 245 Y C 2.961 178.868 175.900 0.012 0.000 1.152 245 Y CA 1.547 59.668 58.100 0.035 0.000 1.258 245 Y CB -1.370 37.081 38.460 -0.014 0.000 0.979 245 Y HN 0.903 nan 8.280 nan 0.000 0.549 246 T N -4.689 109.960 114.554 0.159 0.000 3.107 246 T HA 0.386 4.735 4.350 -0.001 0.000 0.249 246 T C 1.764 176.506 174.700 0.069 0.000 1.096 246 T CA 0.558 62.705 62.100 0.078 0.000 1.012 246 T CB -0.065 68.819 68.868 0.028 0.000 0.977 246 T HN 0.399 nan 8.240 nan 0.000 0.527 247 G N 1.593 110.445 108.800 0.086 0.000 2.176 247 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.253 247 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.253 247 G C -0.017 174.897 174.900 0.023 0.000 0.979 247 G CA 0.156 45.297 45.100 0.068 0.000 0.641 247 G HN 0.866 nan 8.290 nan 0.000 0.530 248 K N 0.512 120.909 120.400 -0.006 0.000 2.448 248 K HA 0.494 4.813 4.320 -0.001 0.000 0.278 248 K C 0.052 176.607 176.600 -0.075 0.000 1.009 248 K CA -0.117 56.126 56.287 -0.073 0.000 0.995 248 K CB 0.107 32.532 32.500 -0.125 0.000 0.917 248 K HN 0.267 nan 8.250 nan 0.000 0.481 249 I N 4.912 125.418 120.570 -0.107 0.000 2.418 249 I HA 0.183 4.352 4.170 -0.001 0.000 0.287 249 I C -0.189 175.869 176.117 -0.098 0.000 1.008 249 I CA -0.875 60.403 61.300 -0.037 0.000 1.104 249 I CB 1.382 39.386 38.000 0.007 0.000 1.264 249 I HN 0.602 nan 8.210 nan 0.000 0.438 250 H N 6.035 125.173 119.070 0.114 0.000 2.502 250 H HA 0.415 4.970 4.556 -0.001 0.000 0.327 250 H C -0.720 174.648 175.328 0.065 0.000 1.099 250 H CA -0.270 55.857 56.048 0.132 0.000 1.323 250 H CB 1.635 31.553 29.762 0.260 0.000 1.450 250 H HN 0.507 nan 8.280 nan 0.000 0.502 251 Q N 2.495 122.365 119.800 0.117 0.000 2.340 251 Q HA 0.415 4.754 4.340 -0.001 0.000 0.268 251 Q C -0.898 175.048 176.000 -0.090 0.000 1.031 251 Q CA -0.848 54.939 55.803 -0.027 0.000 0.804 251 Q CB 2.312 31.010 28.738 -0.067 0.000 1.286 251 Q HN 0.442 nan 8.270 nan 0.000 0.448 252 I N 1.463 121.898 120.570 -0.225 0.000 2.465 252 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 252 I C -0.667 175.224 176.117 -0.377 0.000 1.014 252 I CA -0.588 60.473 61.300 -0.399 0.000 1.093 252 I CB 1.774 39.429 38.000 -0.575 0.000 1.267 252 I HN 0.422 nan 8.210 nan 0.000 0.431 253 D N 6.298 126.477 120.400 -0.369 0.000 2.359 253 D HA 0.347 4.986 4.640 -0.001 0.000 0.230 253 D C 0.123 176.220 176.300 -0.339 0.000 1.118 253 D CA -0.104 53.726 54.000 -0.284 0.000 0.844 253 D CB 0.986 41.664 40.800 -0.203 0.000 1.059 253 D HN 0.483 nan 8.370 nan 0.000 0.493 254 L N 2.846 123.882 121.223 -0.311 0.000 2.667 254 L HA 0.080 4.419 4.340 -0.001 0.000 0.232 254 L C 2.022 178.803 176.870 -0.149 0.000 1.138 254 L CA -0.034 54.602 54.840 -0.340 0.000 0.921 254 L CB -0.043 41.757 42.059 -0.431 0.000 1.180 254 L HN 0.370 nan 8.230 nan 0.000 0.487 255 S N -0.850 114.785 115.700 -0.109 0.000 2.423 255 S HA -0.167 4.302 4.470 -0.001 0.000 0.231 255 S C 2.137 176.721 174.600 -0.026 0.000 1.014 255 S CA 1.045 59.216 58.200 -0.048 0.000 0.965 255 S CB -0.358 62.814 63.200 -0.046 0.000 0.785 255 S HN 0.519 nan 8.310 nan 0.000 0.495 256 S N 0.865 116.540 115.700 -0.042 0.000 2.507 256 S HA 0.301 4.771 4.470 -0.001 0.000 0.235 256 S C 1.785 176.393 174.600 0.013 0.000 0.988 256 S CA 0.978 59.167 58.200 -0.018 0.000 0.944 256 S CB -0.864 62.318 63.200 -0.030 0.000 0.762 256 S HN 1.495 nan 8.310 nan 0.000 0.526 257 G N 0.206 109.025 108.800 0.032 0.000 2.234 257 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.235 257 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.235 257 G C -0.296 174.716 174.900 0.187 0.000 0.997 257 G CA 0.201 45.367 45.100 0.111 0.000 0.623 257 G HN 0.571 nan 8.290 nan 0.000 0.514 258 D N 0.511 120.963 120.400 0.087 0.000 2.350 258 D HA 0.643 5.282 4.640 -0.001 0.000 0.238 258 D C 0.439 176.664 176.300 -0.126 0.000 0.989 258 D CA 0.382 54.448 54.000 0.110 0.000 0.921 258 D CB 1.689 42.529 40.800 0.066 0.000 1.297 258 D HN 0.578 nan 8.370 nan 0.000 0.490 259 A N 1.442 124.143 122.820 -0.198 0.000 2.454 259 A HA 0.266 4.585 4.320 -0.001 0.000 0.260 259 A C 0.163 177.441 177.584 -0.510 0.000 1.106 259 A CA 0.099 51.815 52.037 -0.535 0.000 0.780 259 A CB 0.163 18.777 19.000 -0.644 0.000 1.044 259 A HN 0.444 nan 8.150 nan 0.000 0.498 260 K N 3.195 123.261 120.400 -0.557 0.000 2.376 260 K HA 0.545 4.864 4.320 -0.001 0.000 0.257 260 K C -1.731 174.562 176.600 -0.511 0.000 0.939 260 K CA -0.447 55.600 56.287 -0.401 0.000 0.809 260 K CB 0.734 33.112 32.500 -0.204 0.000 1.121 260 K HN 0.473 nan 8.250 nan 0.000 0.425 261 F N 4.725 124.609 119.950 -0.110 0.000 2.421 261 F HA 0.222 4.748 4.527 -0.001 0.000 0.358 261 F C 0.114 175.874 175.800 -0.066 0.000 1.115 261 F CA -0.816 57.115 58.000 -0.114 0.000 1.160 261 F CB 0.591 39.544 39.000 -0.078 0.000 1.123 261 F HN 0.290 nan 8.300 nan 0.000 0.508 262 L N 5.200 126.461 121.223 0.064 0.000 2.439 262 L HA 0.463 4.802 4.340 -0.001 0.000 0.259 262 L C -1.907 175.005 176.870 0.071 0.000 1.129 262 L CA -2.551 52.310 54.840 0.034 0.000 0.803 262 L CB -0.239 41.808 42.059 -0.021 0.000 1.161 262 L HN 0.358 nan 8.230 nan 0.000 0.462 263 P HA 0.200 nan 4.420 nan 0.000 0.265 263 P C -1.057 176.252 177.300 0.015 0.000 1.193 263 P CA -0.205 62.913 63.100 0.030 0.000 0.765 263 P CB 0.509 32.215 31.700 0.010 0.000 0.823 264 A N 2.823 125.642 122.820 -0.001 0.000 2.340 264 A HA 0.528 4.848 4.320 -0.001 0.000 0.268 264 A C 0.144 177.690 177.584 -0.063 0.000 1.100 264 A CA -0.313 51.687 52.037 -0.061 0.000 0.803 264 A CB 0.173 19.077 19.000 -0.160 0.000 1.043 264 A HN 0.461 nan 8.150 nan 0.000 0.488 265 V N -0.864 119.007 119.914 -0.071 0.000 2.919 265 V HA 0.713 4.832 4.120 -0.001 0.000 0.316 265 V C -0.482 175.570 176.094 -0.069 0.000 1.077 265 V CA -0.977 61.288 62.300 -0.059 0.000 0.977 265 V CB 1.876 33.673 31.823 -0.044 0.000 1.039 265 V HN 0.771 nan 8.190 nan 0.000 0.441 266 E N 1.526 121.689 120.200 -0.061 0.000 2.133 266 E HA 0.559 4.908 4.350 -0.001 0.000 0.274 266 E C 0.745 177.313 176.600 -0.053 0.000 0.930 266 E CA -0.081 56.286 56.400 -0.056 0.000 0.770 266 E CB 1.894 31.562 29.700 -0.054 0.000 1.104 266 E HN 0.919 nan 8.360 nan 0.000 0.403 267 A N 4.167 126.963 122.820 -0.040 0.000 2.014 267 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 267 A C 0.843 178.387 177.584 -0.068 0.000 1.163 267 A CA 0.830 52.840 52.037 -0.045 0.000 0.652 267 A CB 0.110 19.105 19.000 -0.009 0.000 0.808 267 A HN 0.499 nan 8.150 nan 0.000 0.449 268 L N -0.008 121.181 121.223 -0.057 0.000 2.342 268 L HA 0.383 4.723 4.340 -0.001 0.000 0.271 268 L C 0.650 177.467 176.870 -0.088 0.000 1.008 268 L CA -0.747 54.041 54.840 -0.087 0.000 0.818 268 L CB 2.113 44.157 42.059 -0.025 0.000 1.296 268 L HN 0.254 nan 8.230 nan 0.000 0.427 269 T N -2.902 111.576 114.554 -0.126 0.000 2.766 269 T HA 0.069 4.418 4.350 -0.001 0.000 0.295 269 T C 0.915 175.576 174.700 -0.064 0.000 1.024 269 T CA -0.303 61.738 62.100 -0.098 0.000 1.018 269 T CB 1.142 69.939 68.868 -0.118 0.000 1.002 269 T HN 0.791 nan 8.240 nan 0.000 0.532 270 E N 0.696 120.867 120.200 -0.048 0.000 2.085 270 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 270 E C 2.337 178.928 176.600 -0.017 0.000 0.994 270 E CA 1.235 57.618 56.400 -0.028 0.000 0.801 270 E CB -0.637 29.047 29.700 -0.027 0.000 0.743 270 E HN 0.813 nan 8.360 nan 0.000 0.453 271 A N 0.950 123.752 122.820 -0.029 0.000 1.908 271 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 271 A C 1.939 179.528 177.584 0.009 0.000 1.181 271 A CA 1.854 53.882 52.037 -0.015 0.000 0.627 271 A CB -0.577 18.403 19.000 -0.033 0.000 0.818 271 A HN 0.357 nan 8.150 nan 0.000 0.445 272 E N -0.630 119.545 120.200 -0.041 0.000 2.077 272 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 272 E C 2.347 179.068 176.600 0.201 0.000 0.989 272 E CA 1.100 57.500 56.400 0.000 0.000 0.800 272 E CB -0.162 29.330 29.700 -0.346 0.000 0.746 272 E HN 0.518 nan 8.360 nan 0.000 0.452 273 R N 0.335 120.891 120.500 0.093 0.000 2.081 273 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 273 R C 2.356 178.703 176.300 0.078 0.000 1.131 273 R CA 1.104 57.260 56.100 0.094 0.000 0.960 273 R CB -0.295 30.029 30.300 0.039 0.000 0.856 273 R HN 0.116 nan 8.270 nan 0.000 0.436 274 A N 0.871 123.727 122.820 0.059 0.000 2.019 274 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 274 A C 1.523 179.141 177.584 0.057 0.000 1.164 274 A CA 1.681 53.743 52.037 0.043 0.000 0.644 274 A CB -0.193 18.825 19.000 0.030 0.000 0.805 274 A HN 0.197 nan 8.150 nan 0.000 0.449 275 D N -2.136 118.329 120.400 0.108 0.000 2.325 275 D HA 0.310 4.949 4.640 -0.001 0.000 0.225 275 D C 1.097 177.429 176.300 0.053 0.000 1.096 275 D CA 0.937 55.002 54.000 0.108 0.000 0.844 275 D CB -0.111 40.798 40.800 0.182 0.000 0.925 275 D HN 0.497 nan 8.370 nan 0.000 0.513 276 G N -0.226 108.604 108.800 0.050 0.000 2.159 276 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.227 276 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.227 276 G C -0.112 174.731 174.900 -0.096 0.000 0.986 276 G CA -0.270 44.801 45.100 -0.049 0.000 0.651 276 G HN 0.176 nan 8.290 nan 0.000 0.523 277 W N 1.094 122.363 121.300 -0.052 0.000 2.253 277 W HA 0.720 5.379 4.660 -0.001 0.000 0.322 277 W C 1.085 177.584 176.519 -0.033 0.000 1.342 277 W CA -0.009 57.302 57.345 -0.056 0.000 1.218 277 W CB 0.455 29.864 29.460 -0.085 0.000 1.205 277 W HN 0.175 nan 8.180 nan 0.000 0.551 278 R N 3.668 124.272 120.500 0.172 0.000 2.680 278 R HA 0.363 4.702 4.340 -0.001 0.000 0.269 278 R C -2.519 173.865 176.300 0.141 0.000 1.026 278 R CA -2.061 54.113 56.100 0.122 0.000 0.889 278 R CB 2.081 32.407 30.300 0.042 0.000 1.241 278 R HN 0.108 nan 8.270 nan 0.000 0.463 279 P HA 0.220 nan 4.420 nan 0.000 0.272 279 P C -0.575 176.793 177.300 0.113 0.000 1.240 279 P CA -0.108 63.077 63.100 0.141 0.000 0.791 279 P CB 0.937 32.723 31.700 0.142 0.000 0.978 280 G N -1.485 107.389 108.800 0.123 0.000 2.655 280 G HA2 0.594 4.554 3.960 -0.001 0.000 0.296 280 G HA3 0.594 4.554 3.960 -0.001 0.000 0.296 280 G C -0.771 174.201 174.900 0.120 0.000 1.485 280 G CA 0.034 45.197 45.100 0.106 0.000 0.869 280 G HN 0.818 nan 8.290 nan 0.000 0.540 281 G N -0.401 108.474 108.800 0.125 0.000 2.247 281 G HA2 0.125 4.084 3.960 -0.001 0.000 0.229 281 G HA3 0.125 4.084 3.960 -0.001 0.000 0.229 281 G C 0.229 175.261 174.900 0.219 0.000 1.345 281 G CA 0.395 45.590 45.100 0.158 0.000 1.100 281 G HN 1.077 nan 8.290 nan 0.000 0.473 282 W N 0.305 121.552 121.300 -0.088 0.000 4.006 282 W HA 0.330 4.989 4.660 -0.001 0.000 0.212 282 W C 0.513 176.747 176.519 -0.475 0.000 2.028 282 W CA 0.572 57.745 57.345 -0.286 0.000 2.379 282 W CB 0.173 29.501 29.460 -0.220 0.000 1.552 282 W HN 0.464 nan 8.180 nan 0.000 0.548 283 Q N 2.456 122.167 119.800 -0.149 0.000 2.534 283 Q HA 0.001 4.340 4.340 -0.001 0.000 0.223 283 Q C 0.813 176.858 176.000 0.076 0.000 1.239 283 Q CA 0.220 55.990 55.803 -0.056 0.000 0.936 283 Q CB 0.811 29.620 28.738 0.119 0.000 1.457 283 Q HN 0.367 nan 8.270 nan 0.000 0.547 284 Q N 0.250 120.095 119.800 0.075 0.000 2.389 284 Q HA 0.050 4.390 4.340 -0.001 0.000 0.204 284 Q C 0.259 176.350 176.000 0.153 0.000 0.944 284 Q CA 0.398 56.275 55.803 0.124 0.000 0.908 284 Q CB 0.798 29.613 28.738 0.129 0.000 1.002 284 Q HN 0.320 nan 8.270 nan 0.000 0.493 285 V N -0.264 119.744 119.914 0.158 0.000 2.735 285 V HA 0.802 4.921 4.120 -0.001 0.000 0.310 285 V C -1.635 174.592 176.094 0.221 0.000 1.061 285 V CA -0.662 61.748 62.300 0.183 0.000 0.913 285 V CB 1.800 33.711 31.823 0.147 0.000 1.005 285 V HN 0.086 nan 8.190 nan 0.000 0.428 286 A N 5.020 128.013 122.820 0.290 0.000 2.430 286 A HA 0.908 5.227 4.320 -0.001 0.000 0.300 286 A C -1.989 175.876 177.584 0.469 0.000 1.124 286 A CA -0.586 51.644 52.037 0.322 0.000 0.766 286 A CB 1.852 20.981 19.000 0.215 0.000 1.328 286 A HN 1.355 nan 8.150 nan 0.000 0.424 287 Y N 1.206 121.661 120.300 0.258 0.000 2.386 287 Y HA 0.467 5.016 4.550 -0.001 0.000 0.334 287 Y C -0.891 175.161 175.900 0.253 0.000 1.002 287 Y CA -0.644 57.608 58.100 0.253 0.000 1.068 287 Y CB 1.410 39.939 38.460 0.116 0.000 1.203 287 Y HN 0.817 nan 8.280 nan 0.000 0.443 288 H N 7.131 125.979 119.070 -0.370 0.000 2.556 288 H HA 0.323 4.878 4.556 -0.001 0.000 0.310 288 H C 0.738 175.643 175.328 -0.705 0.000 1.057 288 H CA -0.018 55.840 56.048 -0.316 0.000 1.264 288 H CB 1.297 31.056 29.762 -0.005 0.000 1.404 288 H HN 1.037 nan 8.280 nan 0.000 0.462 289 R N 3.566 123.709 120.500 -0.595 0.000 2.062 289 R HA -0.083 4.256 4.340 -0.001 0.000 0.231 289 R C 1.786 178.009 176.300 -0.129 0.000 1.136 289 R CA 1.555 57.456 56.100 -0.331 0.000 0.948 289 R CB -0.163 30.064 30.300 -0.122 0.000 0.845 289 R HN 0.613 nan 8.270 nan 0.000 0.430 290 A N 0.637 123.418 122.820 -0.065 0.000 2.015 290 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 290 A C 2.027 179.705 177.584 0.157 0.000 1.163 290 A CA 0.993 53.087 52.037 0.096 0.000 0.646 290 A CB -0.234 18.849 19.000 0.139 0.000 0.806 290 A HN 0.372 nan 8.150 nan 0.000 0.448 291 L N -1.381 120.019 121.223 0.296 0.000 2.529 291 L HA 0.073 4.412 4.340 -0.001 0.000 0.223 291 L C 0.392 177.264 176.870 0.004 0.000 1.113 291 L CA 0.333 55.206 54.840 0.055 0.000 0.861 291 L CB -0.130 41.856 42.059 -0.122 0.000 1.012 291 L HN 0.347 nan 8.230 nan 0.000 0.461 292 D N 1.562 121.940 120.400 -0.037 0.000 2.697 292 D HA -0.207 4.433 4.640 -0.001 0.000 0.238 292 D C 0.085 176.384 176.300 -0.002 0.000 1.152 292 D CA 0.684 54.674 54.000 -0.017 0.000 0.666 292 D CB -0.308 40.543 40.800 0.085 0.000 1.037 292 D HN 0.271 nan 8.370 nan 0.000 0.423 293 R N 0.096 120.524 120.500 -0.119 0.000 2.740 293 R HA 0.762 5.101 4.340 -0.001 0.000 0.282 293 R C -0.137 176.106 176.300 -0.095 0.000 0.969 293 R CA -0.954 55.065 56.100 -0.136 0.000 0.918 293 R CB 1.500 31.658 30.300 -0.237 0.000 1.175 293 R HN 0.113 nan 8.270 nan 0.000 0.464 294 I N 2.281 122.735 120.570 -0.193 0.000 2.509 294 I HA 0.362 4.531 4.170 -0.001 0.000 0.293 294 I C -1.208 174.716 176.117 -0.322 0.000 1.020 294 I CA -0.799 60.492 61.300 -0.015 0.000 1.088 294 I CB 1.556 39.607 38.000 0.084 0.000 1.267 294 I HN 0.449 nan 8.210 nan 0.000 0.430 295 Y N 6.184 126.542 120.300 0.097 0.000 2.350 295 Y HA 0.642 5.191 4.550 -0.001 0.000 0.338 295 Y C -0.687 175.264 175.900 0.085 0.000 0.961 295 Y CA -0.827 57.314 58.100 0.069 0.000 1.100 295 Y CB 1.798 40.317 38.460 0.098 0.000 1.179 295 Y HN 0.314 nan 8.280 nan 0.000 0.454 296 L N 4.173 125.493 121.223 0.162 0.000 2.410 296 L HA 0.572 4.911 4.340 -0.001 0.000 0.270 296 L C -1.424 175.544 176.870 0.164 0.000 0.983 296 L CA -0.635 54.296 54.840 0.150 0.000 0.822 296 L CB 1.556 43.675 42.059 0.100 0.000 1.285 296 L HN 0.641 nan 8.230 nan 0.000 0.409 297 L N 5.873 127.203 121.223 0.177 0.000 2.361 297 L HA 0.557 4.896 4.340 -0.001 0.000 0.278 297 L C -0.355 176.642 176.870 0.211 0.000 1.113 297 L CA -0.323 54.633 54.840 0.193 0.000 0.849 297 L CB 1.008 43.170 42.059 0.171 0.000 1.155 297 L HN 0.597 nan 8.230 nan 0.000 0.452 298 V N 0.253 120.338 119.914 0.285 0.000 3.078 298 V HA 0.775 4.894 4.120 -0.001 0.000 0.311 298 V C -1.134 175.229 176.094 0.448 0.000 1.138 298 V CA -0.647 61.852 62.300 0.332 0.000 1.007 298 V CB 2.437 34.462 31.823 0.336 0.000 1.045 298 V HN 0.698 nan 8.190 nan 0.000 0.432 299 D N 0.309 120.881 120.400 0.286 0.000 2.692 299 D HA 0.240 4.879 4.640 -0.001 0.000 0.290 299 D C -1.582 174.399 176.300 -0.531 0.000 1.281 299 D CA -0.475 53.503 54.000 -0.037 0.000 0.804 299 D CB 2.511 43.363 40.800 0.088 0.000 1.331 299 D HN 0.906 nan 8.370 nan 0.000 0.432 300 Q N 1.101 120.287 119.800 -1.024 0.000 2.288 300 Q HA 0.474 4.814 4.340 -0.001 0.000 0.258 300 Q C -0.646 175.130 176.000 -0.373 0.000 0.957 300 Q CA -0.085 55.185 55.803 -0.889 0.000 0.919 300 Q CB 0.675 28.819 28.738 -0.990 0.000 1.185 300 Q HN 0.441 nan 8.270 nan 0.000 0.408 301 R N 1.195 121.554 120.500 -0.236 0.000 2.709 301 R HA 0.298 4.637 4.340 -0.001 0.000 0.270 301 R C -1.654 174.598 176.300 -0.080 0.000 1.038 301 R CA -1.014 55.015 56.100 -0.117 0.000 0.872 301 R CB 0.396 30.656 30.300 -0.066 0.000 1.259 301 R HN 0.529 nan 8.270 nan 0.000 0.473 302 D N 0.588 120.964 120.400 -0.040 0.000 2.382 302 D HA -0.057 4.582 4.640 -0.001 0.000 0.240 302 D C 1.021 177.297 176.300 -0.039 0.000 1.146 302 D CA 0.100 54.090 54.000 -0.017 0.000 0.897 302 D CB 1.169 41.993 40.800 0.040 0.000 1.197 302 D HN 0.673 nan 8.370 nan 0.000 0.432 303 E N 1.610 121.742 120.200 -0.114 0.000 2.204 303 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 303 E C 0.620 176.997 176.600 -0.372 0.000 0.990 303 E CA 0.840 57.062 56.400 -0.298 0.000 0.821 303 E CB -0.194 29.225 29.700 -0.468 0.000 0.750 303 E HN 0.661 nan 8.360 nan 0.000 0.477 304 W N 0.609 121.981 121.300 0.119 0.000 3.194 304 W HA 0.286 4.945 4.660 -0.001 0.000 0.408 304 W C 0.374 176.992 176.519 0.164 0.000 1.072 304 W CA -1.007 56.457 57.345 0.198 0.000 1.953 304 W CB 0.831 30.377 29.460 0.144 0.000 1.091 304 W HN -0.178 nan 8.180 nan 0.000 0.699 305 R N 0.918 121.551 120.500 0.220 0.000 3.039 305 R HA 0.078 4.418 4.340 -0.001 0.000 0.336 305 R C 1.304 177.623 176.300 0.032 0.000 1.258 305 R CA -0.010 56.143 56.100 0.088 0.000 1.125 305 R CB -1.143 29.189 30.300 0.053 0.000 1.427 305 R HN 0.491 nan 8.270 nan 0.000 0.588 306 H N -0.905 118.136 119.070 -0.049 0.000 2.555 306 H HA 0.136 4.691 4.556 -0.001 0.000 0.269 306 H C 0.185 175.499 175.328 -0.023 0.000 0.988 306 H CA 0.372 56.337 56.048 -0.138 0.000 1.178 306 H CB 0.373 29.852 29.762 -0.470 0.000 1.373 306 H HN 0.072 nan 8.280 nan 0.000 0.588 307 K N 1.591 121.870 120.400 -0.201 0.000 2.372 307 K HA 0.083 4.402 4.320 -0.001 0.000 0.200 307 K C 0.481 177.111 176.600 0.049 0.000 1.022 307 K CA 0.240 56.526 56.287 -0.000 0.000 1.125 307 K CB 0.809 33.331 32.500 0.037 0.000 0.855 307 K HN 0.319 nan 8.250 nan 0.000 0.524 308 T N -0.898 113.669 114.554 0.022 0.000 2.828 308 T HA 0.457 4.807 4.350 -0.001 0.000 0.290 308 T C 0.607 175.344 174.700 0.062 0.000 1.019 308 T CA -0.930 61.192 62.100 0.037 0.000 1.031 308 T CB 1.361 70.243 68.868 0.024 0.000 1.001 308 T HN 0.104 nan 8.240 nan 0.000 0.531 309 A N 1.509 124.365 122.820 0.059 0.000 2.386 309 A HA 0.568 4.887 4.320 -0.001 0.000 0.246 309 A C 0.543 178.174 177.584 0.079 0.000 1.089 309 A CA -0.597 51.484 52.037 0.074 0.000 0.790 309 A CB -0.100 18.939 19.000 0.065 0.000 1.042 309 A HN 0.856 nan 8.150 nan 0.000 0.497 310 S N -0.949 114.811 115.700 0.100 0.000 2.638 310 S HA 0.578 5.047 4.470 -0.001 0.000 0.302 310 S C 0.422 175.076 174.600 0.091 0.000 1.096 310 S CA -0.702 57.576 58.200 0.131 0.000 0.953 310 S CB 1.710 65.020 63.200 0.184 0.000 1.107 310 S HN 0.623 nan 8.310 nan 0.000 0.503 311 R N -0.199 120.354 120.500 0.089 0.000 2.508 311 R HA 0.352 4.691 4.340 -0.001 0.000 0.300 311 R C -1.155 174.818 176.300 -0.544 0.000 0.970 311 R CA 0.196 56.165 56.100 -0.219 0.000 1.102 311 R CB 0.325 30.417 30.300 -0.345 0.000 1.246 311 R HN 0.399 nan 8.270 nan 0.000 0.539 312 F N -0.709 119.336 119.950 0.157 0.000 2.599 312 F HA 0.482 5.008 4.527 -0.002 0.000 0.311 312 F C -0.291 175.603 175.800 0.157 0.000 1.076 312 F CA -1.270 56.840 58.000 0.185 0.000 0.937 312 F CB 1.845 41.016 39.000 0.286 0.000 1.282 312 F HN -0.424 nan 8.300 nan 0.000 0.460 313 V N 2.830 122.929 119.914 0.310 0.000 2.588 313 V HA 0.587 4.706 4.120 -0.001 0.000 0.304 313 V C -0.773 175.345 176.094 0.041 0.000 1.042 313 V CA -0.971 61.453 62.300 0.206 0.000 0.877 313 V CB 2.018 33.994 31.823 0.254 0.000 0.996 313 V HN 0.625 nan 8.190 nan 0.000 0.425 314 V N 3.509 123.419 119.914 -0.007 0.000 2.539 314 V HA 0.792 4.911 4.120 -0.001 0.000 0.292 314 V C -0.321 175.641 176.094 -0.219 0.000 1.045 314 V CA -0.569 61.640 62.300 -0.153 0.000 0.945 314 V CB 1.497 33.244 31.823 -0.126 0.000 0.993 314 V HN 0.492 nan 8.190 nan 0.000 0.464 315 V N 6.072 125.768 119.914 -0.364 0.000 2.448 315 V HA 0.702 4.821 4.120 -0.001 0.000 0.295 315 V C -0.159 175.730 176.094 -0.342 0.000 1.025 315 V CA -0.399 61.627 62.300 -0.457 0.000 0.859 315 V CB 1.139 32.635 31.823 -0.544 0.000 0.988 315 V HN 1.030 nan 8.190 nan 0.000 0.431 316 L N 0.650 121.684 121.223 -0.316 0.000 2.393 316 L HA 0.775 5.114 4.340 -0.001 0.000 0.260 316 L C -0.607 176.163 176.870 -0.168 0.000 1.002 316 L CA -0.745 53.974 54.840 -0.202 0.000 0.818 316 L CB 2.051 44.026 42.059 -0.139 0.000 1.369 316 L HN 0.439 nan 8.230 nan 0.000 0.412 317 D N 1.329 121.662 120.400 -0.113 0.000 2.343 317 D HA 0.300 4.939 4.640 -0.001 0.000 0.255 317 D C 0.854 177.137 176.300 -0.028 0.000 1.187 317 D CA 0.494 54.453 54.000 -0.068 0.000 0.875 317 D CB 2.213 42.980 40.800 -0.056 0.000 1.136 317 D HN 0.804 nan 8.370 nan 0.000 0.469 318 A N 5.086 127.918 122.820 0.021 0.000 2.014 318 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 318 A C 1.955 179.557 177.584 0.031 0.000 1.163 318 A CA 0.963 53.037 52.037 0.061 0.000 0.652 318 A CB -0.055 19.069 19.000 0.207 0.000 0.808 318 A HN 0.632 nan 8.150 nan 0.000 0.449 319 K N -0.710 119.703 120.400 0.022 0.000 2.116 319 K HA -0.060 4.260 4.320 -0.001 0.000 0.203 319 K C 1.795 178.391 176.600 -0.006 0.000 1.052 319 K CA 1.680 57.972 56.287 0.009 0.000 0.952 319 K CB -0.097 32.408 32.500 0.008 0.000 0.729 319 K HN 0.670 nan 8.250 nan 0.000 0.446 320 T N -4.112 110.433 114.554 -0.015 0.000 2.971 320 T HA 0.217 4.566 4.350 -0.001 0.000 0.252 320 T C 1.404 176.085 174.700 -0.031 0.000 1.022 320 T CA 0.412 62.499 62.100 -0.022 0.000 0.980 320 T CB 0.817 69.669 68.868 -0.026 0.000 1.044 320 T HN 0.280 nan 8.240 nan 0.000 0.501 321 G N 1.762 110.542 108.800 -0.035 0.000 2.168 321 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.263 321 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.263 321 G C -0.137 174.726 174.900 -0.061 0.000 0.977 321 G CA 0.429 45.501 45.100 -0.047 0.000 0.659 321 G HN 0.906 nan 8.290 nan 0.000 0.533 322 E N 0.363 120.526 120.200 -0.061 0.000 2.384 322 E HA 0.330 4.679 4.350 -0.001 0.000 0.266 322 E C 0.868 177.412 176.600 -0.094 0.000 1.012 322 E CA -0.724 55.634 56.400 -0.071 0.000 0.901 322 E CB 0.324 29.988 29.700 -0.060 0.000 0.967 322 E HN 0.414 nan 8.360 nan 0.000 0.435 323 R N 4.459 124.896 120.500 -0.105 0.000 2.442 323 R HA 0.064 4.403 4.340 -0.001 0.000 0.291 323 R C 0.589 176.809 176.300 -0.134 0.000 1.069 323 R CA -0.021 55.998 56.100 -0.135 0.000 1.022 323 R CB 0.422 30.635 30.300 -0.145 0.000 0.976 323 R HN 0.703 nan 8.270 nan 0.000 0.443 324 L N 3.022 124.145 121.223 -0.167 0.000 2.470 324 L HA 0.389 4.728 4.340 -0.001 0.000 0.219 324 L C 0.471 177.243 176.870 -0.164 0.000 1.071 324 L CA 0.217 54.969 54.840 -0.148 0.000 0.850 324 L CB 0.389 42.355 42.059 -0.155 0.000 1.040 324 L HN 0.742 nan 8.230 nan 0.000 0.475 325 A N 0.062 122.727 122.820 -0.259 0.000 2.586 325 A HA 0.551 4.870 4.320 -0.001 0.000 0.291 325 A C -1.480 175.865 177.584 -0.399 0.000 1.062 325 A CA -0.566 51.283 52.037 -0.313 0.000 0.666 325 A CB 1.530 20.262 19.000 -0.446 0.000 1.281 325 A HN -0.054 nan 8.150 nan 0.000 0.421 326 K N 1.359 121.592 120.400 -0.279 0.000 2.579 326 K HA 0.611 4.930 4.320 -0.001 0.000 0.250 326 K C -1.858 174.770 176.600 0.047 0.000 0.952 326 K CA -0.418 55.753 56.287 -0.195 0.000 0.857 326 K CB 0.647 33.064 32.500 -0.137 0.000 1.123 326 K HN 0.442 nan 8.250 nan 0.000 0.433 327 F N 2.304 122.323 119.950 0.114 0.000 2.404 327 F HA 0.298 4.824 4.527 -0.002 0.000 0.339 327 F C 0.515 176.384 175.800 0.115 0.000 1.105 327 F CA -0.913 57.144 58.000 0.096 0.000 1.087 327 F CB 1.325 40.355 39.000 0.051 0.000 1.143 327 F HN 0.399 nan 8.300 nan 0.000 0.491 328 E N 3.939 124.288 120.200 0.249 0.000 2.089 328 E HA 0.152 4.501 4.350 -0.001 0.000 0.284 328 E C 0.493 177.016 176.600 -0.128 0.000 1.023 328 E CA -0.338 56.026 56.400 -0.060 0.000 0.819 328 E CB 1.048 30.751 29.700 0.005 0.000 1.076 328 E HN 0.472 nan 8.360 nan 0.000 0.396 329 M N 1.003 120.454 119.600 -0.248 0.000 2.349 329 M HA 0.037 4.516 4.480 -0.001 0.000 0.266 329 M C 1.547 177.737 176.300 -0.183 0.000 1.076 329 M CA 0.994 56.195 55.300 -0.165 0.000 1.126 329 M CB -0.881 31.610 32.600 -0.180 0.000 1.392 329 M HN 0.897 nan 8.290 nan 0.000 0.440 330 G N 0.155 108.752 108.800 -0.338 0.000 2.179 330 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 330 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 330 G C 0.035 174.427 174.900 -0.847 0.000 0.977 330 G CA 0.649 45.455 45.100 -0.491 0.000 0.641 330 G HN 0.552 nan 8.290 nan 0.000 0.533 331 H N -0.937 117.968 119.070 -0.276 0.000 2.977 331 H HA 0.574 5.129 4.556 -0.001 0.000 0.350 331 H C -0.875 174.364 175.328 -0.148 0.000 1.238 331 H CA -0.976 54.912 56.048 -0.267 0.000 1.124 331 H CB 0.961 30.385 29.762 -0.563 0.000 1.866 331 H HN 0.033 nan 8.280 nan 0.000 0.550 332 E N 1.898 122.143 120.200 0.074 0.000 2.070 332 E HA 0.143 4.492 4.350 -0.001 0.000 0.282 332 E C -0.383 176.275 176.600 0.096 0.000 1.104 332 E CA -0.103 56.334 56.400 0.061 0.000 0.876 332 E CB 0.545 30.284 29.700 0.065 0.000 1.055 332 E HN 0.259 nan 8.360 nan 0.000 0.401 333 I N 3.072 123.692 120.570 0.083 0.000 2.354 333 I HA 0.128 4.297 4.170 -0.001 0.000 0.292 333 I C 1.102 177.285 176.117 0.110 0.000 0.989 333 I CA -0.376 60.991 61.300 0.112 0.000 1.188 333 I CB 1.364 39.423 38.000 0.097 0.000 1.342 333 I HN 0.349 nan 8.210 nan 0.000 0.457 334 D N 3.077 123.545 120.400 0.112 0.000 2.262 334 D HA 0.050 4.690 4.640 -0.001 0.000 0.212 334 D C 0.188 176.581 176.300 0.155 0.000 0.964 334 D CA 0.892 54.966 54.000 0.123 0.000 0.875 334 D CB 0.896 41.747 40.800 0.086 0.000 0.996 334 D HN 0.376 nan 8.370 nan 0.000 0.497 335 S N -0.090 115.698 115.700 0.147 0.000 2.549 335 S HA 0.596 5.066 4.470 -0.001 0.000 0.280 335 S C -0.278 174.416 174.600 0.157 0.000 1.109 335 S CA -0.791 57.506 58.200 0.162 0.000 0.905 335 S CB 2.433 65.743 63.200 0.182 0.000 1.081 335 S HN 0.147 nan 8.310 nan 0.000 0.477 336 I N 0.180 120.847 120.570 0.162 0.000 2.934 336 I HA 0.803 4.972 4.170 -0.001 0.000 0.306 336 I C -0.762 175.463 176.117 0.179 0.000 1.110 336 I CA -0.676 60.724 61.300 0.166 0.000 1.019 336 I CB 2.285 40.377 38.000 0.154 0.000 1.227 336 I HN 0.488 nan 8.210 nan 0.000 0.434 337 N N 1.308 120.123 118.700 0.191 0.000 3.020 337 N HA 0.713 5.452 4.740 -0.001 0.000 0.248 337 N C -1.743 173.863 175.510 0.161 0.000 1.480 337 N CA -0.292 52.875 53.050 0.195 0.000 0.874 337 N CB 2.642 41.263 38.487 0.223 0.000 1.433 337 N HN 0.776 nan 8.380 nan 0.000 0.530 338 V N -1.198 118.784 119.914 0.115 0.000 3.007 338 V HA 0.780 4.899 4.120 -0.001 0.000 0.311 338 V C 0.290 176.464 176.094 0.133 0.000 1.120 338 V CA -0.852 61.434 62.300 -0.023 0.000 0.980 338 V CB 1.079 32.768 31.823 -0.224 0.000 1.033 338 V HN 0.762 nan 8.190 nan 0.000 0.429 339 S N 2.029 117.783 115.700 0.090 0.000 2.593 339 S HA 0.327 4.796 4.470 -0.001 0.000 0.269 339 S C 0.298 174.942 174.600 0.074 0.000 1.334 339 S CA -0.414 57.882 58.200 0.161 0.000 1.015 339 S CB 1.145 64.427 63.200 0.137 0.000 0.912 339 S HN 0.820 nan 8.310 nan 0.000 0.541 340 Q N 0.955 120.755 119.800 -0.001 0.000 2.220 340 Q HA 0.155 4.494 4.340 -0.001 0.000 0.205 340 Q C -0.207 175.731 176.000 -0.104 0.000 0.865 340 Q CA -0.027 55.647 55.803 -0.214 0.000 0.960 340 Q CB -0.134 28.502 28.738 -0.170 0.000 1.097 340 Q HN 0.887 nan 8.270 nan 0.000 0.493 341 D N -0.259 120.187 120.400 0.076 0.000 2.478 341 D HA 0.124 4.763 4.640 -0.001 0.000 0.269 341 D C 0.026 176.451 176.300 0.207 0.000 1.232 341 D CA -0.501 53.563 54.000 0.107 0.000 1.059 341 D CB 0.829 41.670 40.800 0.069 0.000 1.104 341 D HN -0.166 nan 8.370 nan 0.000 0.566 342 E N -0.591 119.679 120.200 0.116 0.000 2.390 342 E HA 0.074 4.423 4.350 -0.001 0.000 0.261 342 E C -0.256 176.366 176.600 0.036 0.000 1.076 342 E CA -0.438 56.006 56.400 0.075 0.000 0.905 342 E CB 0.378 30.103 29.700 0.042 0.000 0.984 342 E HN 0.216 nan 8.360 nan 0.000 0.427 343 K N -0.214 120.183 120.400 -0.006 0.000 3.244 343 K HA -0.117 4.203 4.320 -0.001 0.000 0.270 343 K C -2.491 174.093 176.600 -0.026 0.000 1.016 343 K CA 0.229 56.502 56.287 -0.022 0.000 0.754 343 K CB -2.157 30.336 32.500 -0.013 0.000 1.326 343 K HN 0.485 nan 8.250 nan 0.000 0.465 344 P HA 0.139 nan 4.420 nan 0.000 0.272 344 P C 0.497 177.731 177.300 -0.110 0.000 1.240 344 P CA -0.428 62.661 63.100 -0.018 0.000 0.791 344 P CB 0.793 32.527 31.700 0.057 0.000 0.978 345 L N 0.726 121.824 121.223 -0.208 0.000 2.357 345 L HA 0.395 4.734 4.340 -0.001 0.000 0.273 345 L C 0.497 177.059 176.870 -0.513 0.000 1.080 345 L CA -1.037 53.572 54.840 -0.385 0.000 0.803 345 L CB 0.794 42.498 42.059 -0.592 0.000 1.174 345 L HN 0.258 nan 8.230 nan 0.000 0.443 346 L N 2.718 123.703 121.223 -0.398 0.000 2.280 346 L HA 0.417 4.756 4.340 -0.001 0.000 0.287 346 L C -1.098 175.633 176.870 -0.232 0.000 1.023 346 L CA 0.029 54.690 54.840 -0.299 0.000 0.819 346 L CB 0.557 42.541 42.059 -0.126 0.000 1.212 346 L HN 0.209 nan 8.230 nan 0.000 0.420 347 Y N 4.245 124.562 120.300 0.028 0.000 2.327 347 Y HA 0.660 5.209 4.550 -0.001 0.000 0.336 347 Y C 0.478 176.426 175.900 0.081 0.000 1.035 347 Y CA -0.461 57.680 58.100 0.067 0.000 1.165 347 Y CB 1.525 40.012 38.460 0.045 0.000 1.181 347 Y HN 0.728 nan 8.280 nan 0.000 0.494 348 A N 4.674 127.671 122.820 0.295 0.000 2.410 348 A HA 0.586 4.906 4.320 -0.001 0.000 0.289 348 A C -1.719 176.022 177.584 0.261 0.000 1.200 348 A CA -0.604 51.569 52.037 0.226 0.000 0.751 348 A CB 0.417 19.494 19.000 0.129 0.000 1.161 348 A HN 0.644 nan 8.150 nan 0.000 0.459 349 L N 2.687 124.017 121.223 0.177 0.000 2.282 349 L HA 0.683 5.022 4.340 -0.001 0.000 0.288 349 L C 0.226 177.165 176.870 0.114 0.000 1.033 349 L CA 0.163 55.066 54.840 0.106 0.000 0.807 349 L CB 1.729 43.823 42.059 0.058 0.000 1.209 349 L HN 0.505 nan 8.230 nan 0.000 0.423 350 S N 2.579 118.340 115.700 0.102 0.000 2.448 350 S HA 0.320 4.789 4.470 -0.001 0.000 0.320 350 S C 0.961 175.570 174.600 0.015 0.000 1.071 350 S CA -0.319 57.946 58.200 0.109 0.000 1.113 350 S CB 0.798 64.138 63.200 0.233 0.000 0.972 350 S HN 0.849 nan 8.310 nan 0.000 0.465 351 T N 4.463 119.016 114.554 -0.001 0.000 2.777 351 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 351 T C 1.996 176.692 174.700 -0.007 0.000 1.040 351 T CA 1.552 63.623 62.100 -0.049 0.000 1.141 351 T CB -0.612 68.206 68.868 -0.082 0.000 0.868 351 T HN 0.758 nan 8.240 nan 0.000 0.444 352 G N 1.490 110.305 108.800 0.025 0.000 2.402 352 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 352 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 352 G C 1.145 176.061 174.900 0.027 0.000 1.162 352 G CA 0.665 45.787 45.100 0.036 0.000 0.777 352 G HN 0.383 nan 8.290 nan 0.000 0.539 353 D N 0.481 120.901 120.400 0.034 0.000 2.363 353 D HA 0.064 4.703 4.640 -0.001 0.000 0.220 353 D C 0.753 177.008 176.300 -0.074 0.000 0.994 353 D CA 0.201 54.208 54.000 0.011 0.000 0.890 353 D CB -0.010 40.837 40.800 0.078 0.000 0.906 353 D HN 0.216 nan 8.370 nan 0.000 0.530 354 K N -0.256 120.090 120.400 -0.090 0.000 3.156 354 K HA -0.150 4.169 4.320 -0.001 0.000 0.266 354 K C -0.672 175.768 176.600 -0.266 0.000 0.966 354 K CA 0.646 56.834 56.287 -0.166 0.000 0.719 354 K CB -1.932 30.470 32.500 -0.162 0.000 1.333 354 K HN 0.041 nan 8.250 nan 0.000 0.468 355 T N 0.300 114.676 114.554 -0.298 0.000 2.916 355 T HA 0.487 4.836 4.350 -0.001 0.000 0.298 355 T C -1.213 173.163 174.700 -0.540 0.000 1.031 355 T CA -0.855 60.944 62.100 -0.501 0.000 0.993 355 T CB 1.535 69.962 68.868 -0.735 0.000 1.045 355 T HN 0.185 nan 8.240 nan 0.000 0.454 356 L N 4.092 125.026 121.223 -0.482 0.000 2.275 356 L HA 0.575 4.915 4.340 -0.001 0.000 0.288 356 L C -1.523 175.128 176.870 -0.365 0.000 1.046 356 L CA -0.364 54.297 54.840 -0.297 0.000 0.805 356 L CB 0.055 42.010 42.059 -0.173 0.000 1.193 356 L HN 0.583 nan 8.230 nan 0.000 0.426 357 Y N 5.560 125.881 120.300 0.034 0.000 2.330 357 Y HA 0.543 5.092 4.550 -0.002 0.000 0.336 357 Y C 0.004 176.024 175.900 0.201 0.000 1.036 357 Y CA -0.488 57.652 58.100 0.066 0.000 1.125 357 Y CB 1.189 39.726 38.460 0.128 0.000 1.194 357 Y HN 0.401 nan 8.280 nan 0.000 0.469 358 I N 4.518 125.220 120.570 0.219 0.000 2.355 358 I HA 0.286 4.455 4.170 -0.001 0.000 0.288 358 I C -0.365 175.751 176.117 -0.002 0.000 0.999 358 I CA -0.423 60.972 61.300 0.158 0.000 1.163 358 I CB 0.699 38.765 38.000 0.109 0.000 1.316 358 I HN 0.611 nan 8.210 nan 0.000 0.454 359 H N 4.164 123.184 119.070 -0.084 0.000 2.621 359 H HA 0.213 4.768 4.556 -0.001 0.000 0.360 359 H C -0.884 174.335 175.328 -0.183 0.000 1.163 359 H CA -0.761 55.212 56.048 -0.125 0.000 1.194 359 H CB 2.640 32.320 29.762 -0.137 0.000 1.649 359 H HN 0.518 nan 8.280 nan 0.000 0.532 360 D N 1.349 121.701 120.400 -0.081 0.000 2.371 360 D HA 0.053 4.692 4.640 -0.001 0.000 0.256 360 D C 0.739 176.966 176.300 -0.120 0.000 1.193 360 D CA -0.014 53.923 54.000 -0.105 0.000 0.881 360 D CB 1.157 41.894 40.800 -0.104 0.000 1.143 360 D HN 0.660 nan 8.370 nan 0.000 0.473 361 A N 4.078 126.858 122.820 -0.066 0.000 2.119 361 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 361 A C 1.823 179.544 177.584 0.228 0.000 1.153 361 A CA 0.993 53.068 52.037 0.063 0.000 0.692 361 A CB -0.069 18.935 19.000 0.006 0.000 0.799 361 A HN 0.617 nan 8.150 nan 0.000 0.458 362 E N 0.470 120.728 120.200 0.096 0.000 2.042 362 E HA -0.084 4.266 4.350 -0.001 0.000 0.189 362 E C 2.171 178.868 176.600 0.161 0.000 0.974 362 E CA 1.678 58.165 56.400 0.145 0.000 0.806 362 E CB -0.174 29.555 29.700 0.049 0.000 0.769 362 E HN 0.566 nan 8.360 nan 0.000 0.451 363 S N -1.638 114.044 115.700 -0.029 0.000 2.524 363 S HA 0.254 4.723 4.470 -0.001 0.000 0.216 363 S C 1.723 176.062 174.600 -0.436 0.000 0.987 363 S CA 0.523 58.674 58.200 -0.082 0.000 0.909 363 S CB 0.351 63.506 63.200 -0.075 0.000 0.781 363 S HN 0.498 nan 8.310 nan 0.000 0.521 364 G N 1.485 109.710 108.800 -0.959 0.000 2.189 364 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.267 364 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.267 364 G C -0.110 174.546 174.900 -0.406 0.000 0.975 364 G CA 0.459 44.676 45.100 -1.472 0.000 0.644 364 G HN 0.804 nan 8.290 nan 0.000 0.537 365 E N 1.057 121.110 120.200 -0.245 0.000 2.376 365 E HA 0.290 4.639 4.350 -0.001 0.000 0.266 365 E C 0.441 176.917 176.600 -0.207 0.000 1.009 365 E CA -0.265 56.053 56.400 -0.137 0.000 0.902 365 E CB 0.253 29.879 29.700 -0.123 0.000 0.972 365 E HN 0.453 nan 8.360 nan 0.000 0.439 366 E N 4.365 124.355 120.200 -0.350 0.000 2.366 366 E HA -0.013 4.337 4.350 -0.001 0.000 0.266 366 E C 0.311 176.726 176.600 -0.309 0.000 1.015 366 E CA -0.066 55.922 56.400 -0.686 0.000 0.906 366 E CB 0.618 30.023 29.700 -0.492 0.000 0.979 366 E HN 0.658 nan 8.360 nan 0.000 0.443 367 L N 4.640 125.708 121.223 -0.258 0.000 2.388 367 L HA 0.251 4.590 4.340 -0.001 0.000 0.209 367 L C 1.021 177.837 176.870 -0.089 0.000 1.061 367 L CA 0.140 54.900 54.840 -0.134 0.000 0.834 367 L CB 0.063 42.059 42.059 -0.105 0.000 1.029 367 L HN 0.594 nan 8.230 nan 0.000 0.473 368 R N -0.760 119.693 120.500 -0.078 0.000 2.789 368 R HA 0.548 4.887 4.340 -0.001 0.000 0.279 368 R C -1.443 174.841 176.300 -0.028 0.000 1.010 368 R CA -0.454 55.620 56.100 -0.043 0.000 0.855 368 R CB 1.361 31.638 30.300 -0.039 0.000 1.312 368 R HN -0.075 nan 8.270 nan 0.000 0.479 369 S N -0.469 115.195 115.700 -0.059 0.000 2.570 369 S HA 0.647 5.116 4.470 -0.001 0.000 0.270 369 S C -1.275 173.212 174.600 -0.188 0.000 1.149 369 S CA -0.749 57.363 58.200 -0.148 0.000 0.837 369 S CB 2.183 65.248 63.200 -0.224 0.000 1.124 369 S HN 0.481 nan 8.310 nan 0.000 0.465 370 V N 3.410 123.161 119.914 -0.271 0.000 2.380 370 V HA 0.494 4.614 4.120 -0.001 0.000 0.286 370 V C -0.271 175.622 176.094 -0.336 0.000 1.015 370 V CA -0.744 61.405 62.300 -0.251 0.000 0.834 370 V CB 0.751 32.444 31.823 -0.216 0.000 1.009 370 V HN 1.023 nan 8.190 nan 0.000 0.428 371 N N 3.151 121.674 118.700 -0.294 0.000 2.593 371 N HA 0.271 5.010 4.740 -0.001 0.000 0.304 371 N C 0.134 175.455 175.510 -0.314 0.000 1.296 371 N CA -0.755 52.110 53.050 -0.308 0.000 0.950 371 N CB 0.156 38.504 38.487 -0.232 0.000 1.127 371 N HN 0.558 nan 8.380 nan 0.000 0.587 372 Q N -1.196 118.438 119.800 -0.276 0.000 2.451 372 Q HA -0.137 4.202 4.340 -0.001 0.000 0.305 372 Q C -0.788 174.944 176.000 -0.446 0.000 1.345 372 Q CA 0.342 55.983 55.803 -0.270 0.000 0.854 372 Q CB -1.895 26.733 28.738 -0.184 0.000 1.162 372 Q HN 0.465 nan 8.270 nan 0.000 0.440 373 L N 0.331 121.210 121.223 -0.573 0.000 2.719 373 L HA 0.386 4.726 4.340 -0.001 0.000 0.236 373 L C 1.327 177.862 176.870 -0.558 0.000 1.285 373 L CA 0.266 54.477 54.840 -1.047 0.000 1.222 373 L CB -0.549 40.947 42.059 -0.940 0.000 1.493 373 L HN 0.589 nan 8.230 nan 0.000 0.415 374 G N 0.237 108.869 108.800 -0.279 0.000 2.525 374 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.248 374 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.248 374 G C 0.431 175.110 174.900 -0.367 0.000 1.238 374 G CA -0.040 44.959 45.100 -0.167 0.000 0.926 374 G HN 0.468 nan 8.290 nan 0.000 0.574 375 H N 0.632 119.706 119.070 0.007 0.000 2.506 375 H HA 0.347 4.902 4.556 -0.001 0.000 0.289 375 H C 1.804 177.087 175.328 -0.074 0.000 1.009 375 H CA 1.339 57.386 56.048 -0.001 0.000 1.303 375 H CB 0.936 30.720 29.762 0.036 0.000 1.453 375 H HN 1.252 nan 8.280 nan 0.000 0.526 376 G N 2.629 111.333 108.800 -0.159 0.000 4.379 376 G HA2 0.151 4.110 3.960 -0.001 0.000 0.243 376 G HA3 0.151 4.110 3.960 -0.001 0.000 0.243 376 G C -3.045 171.651 174.900 -0.340 0.000 1.009 376 G CA -0.704 44.129 45.100 -0.445 0.000 0.646 376 G HN -0.067 nan 8.290 nan 0.000 0.475 377 P HA 0.139 nan 4.420 nan 0.000 0.268 377 P C -0.176 177.027 177.300 -0.162 0.000 1.204 377 P CA 0.340 63.360 63.100 -0.132 0.000 0.768 377 P CB 2.101 33.734 31.700 -0.111 0.000 0.842 378 Q N 0.699 120.416 119.800 -0.138 0.000 2.167 378 Q HA 0.184 4.523 4.340 -0.001 0.000 0.251 378 Q C -0.275 175.777 176.000 0.087 0.000 0.768 378 Q CA 0.138 55.843 55.803 -0.164 0.000 0.944 378 Q CB 1.128 29.558 28.738 -0.514 0.000 1.179 378 Q HN 0.245 nan 8.270 nan 0.000 0.478 379 V N 2.088 122.068 119.914 0.110 0.000 2.487 379 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 379 V C -0.675 175.494 176.094 0.125 0.000 1.028 379 V CA -0.550 61.866 62.300 0.193 0.000 0.860 379 V CB 1.852 33.807 31.823 0.221 0.000 0.991 379 V HN 0.133 nan 8.190 nan 0.000 0.427 380 I N 3.885 124.531 120.570 0.126 0.000 2.378 380 I HA 0.588 4.757 4.170 -0.001 0.000 0.291 380 I C -0.088 176.081 176.117 0.086 0.000 0.992 380 I CA -0.138 61.208 61.300 0.077 0.000 1.154 380 I CB 2.072 40.113 38.000 0.068 0.000 1.315 380 I HN 0.519 nan 8.210 nan 0.000 0.448 381 T N 3.130 117.732 114.554 0.081 0.000 2.861 381 T HA 0.645 4.994 4.350 -0.001 0.000 0.287 381 T C -0.149 174.634 174.700 0.138 0.000 1.003 381 T CA -0.738 61.409 62.100 0.079 0.000 0.977 381 T CB 1.948 70.814 68.868 -0.003 0.000 0.996 381 T HN 0.743 nan 8.240 nan 0.000 0.448 382 T N -0.912 113.715 114.554 0.123 0.000 2.901 382 T HA 0.841 5.190 4.350 -0.001 0.000 0.293 382 T C -0.591 174.176 174.700 0.112 0.000 1.084 382 T CA -1.033 61.156 62.100 0.148 0.000 1.008 382 T CB 1.707 70.662 68.868 0.145 0.000 1.170 382 T HN 0.770 nan 8.240 nan 0.000 0.509 383 A N 0.978 123.865 122.820 0.110 0.000 2.306 383 A HA 0.582 4.901 4.320 -0.001 0.000 0.314 383 A C -0.159 177.452 177.584 0.044 0.000 1.164 383 A CA -0.607 51.463 52.037 0.056 0.000 0.822 383 A CB 0.490 19.521 19.000 0.053 0.000 1.130 383 A HN 0.856 nan 8.150 nan 0.000 0.496 384 D N 3.023 123.439 120.400 0.026 0.000 2.468 384 D HA 0.325 4.965 4.640 -0.001 0.000 0.218 384 D C 0.655 176.958 176.300 0.004 0.000 1.155 384 D CA -0.013 53.990 54.000 0.004 0.000 0.924 384 D CB 0.359 41.155 40.800 -0.007 0.000 1.029 384 D HN 0.489 nan 8.370 nan 0.000 0.515 385 M N 1.238 120.843 119.600 0.008 0.000 2.502 385 M HA 0.194 4.673 4.480 -0.001 0.000 0.243 385 M C 1.334 177.640 176.300 0.010 0.000 1.130 385 M CA -0.162 55.146 55.300 0.013 0.000 1.055 385 M CB 0.629 33.242 32.600 0.021 0.000 1.457 385 M HN 0.194 nan 8.290 nan 0.000 0.488 386 G N 0.000 108.801 108.800 0.001 0.000 5.446 386 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 386 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 386 G CA 0.000 45.101 45.100 0.002 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925