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 3csd_1_A DATA FIRST_RESID 6 DATA SEQUENCE SEVALVTGAT SGIGLEIARR LGKEGLRVFV CARGEEGLRT TLKELREAGV DATA SEQUENCE EADGRTCDVR SVPEIEALVA AVVERYGPVD VLVNNAGRLG GGATAELADE DATA SEQUENCE LWLDVVETNL TGVFRVTKQV LKAGGMLERG TGRIVNIAST GGKQGVVHAA DATA SEQUENCE PYSASKHGVV GFTKALGLEL ARTGITVNAV CPGFVETPMA ASVREHYSDI DATA SEQUENCE WEVSTEEAFD RITARVPIGR YVQPSEVAEM VAYLIGPGAA AVTAQALNVC DATA SEQUENCE GGLGNY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.560 174.600 -0.067 0.000 1.055 6 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 6 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 7 E N 1.800 121.962 120.200 -0.063 0.000 2.383 7 E HA 0.358 4.708 4.350 0.000 0.000 0.264 7 E C -0.919 175.630 176.600 -0.086 0.000 1.050 7 E CA -0.002 56.363 56.400 -0.059 0.000 0.896 7 E CB 1.262 30.934 29.700 -0.045 0.000 0.982 7 E HN 0.212 nan 8.360 nan 0.000 0.424 8 V N 1.668 121.544 119.914 -0.064 0.000 2.435 8 V HA 0.503 4.623 4.120 0.000 0.000 0.290 8 V C -0.117 175.966 176.094 -0.018 0.000 1.030 8 V CA -0.635 61.628 62.300 -0.062 0.000 0.881 8 V CB 1.340 33.157 31.823 -0.010 0.000 0.983 8 V HN 0.737 nan 8.190 nan 0.000 0.445 9 A N 5.012 127.833 122.820 0.002 0.000 2.331 9 A HA 0.840 5.160 4.320 0.000 0.000 0.320 9 A C -1.146 176.498 177.584 0.100 0.000 1.138 9 A CA -0.554 51.503 52.037 0.033 0.000 0.790 9 A CB 1.297 20.308 19.000 0.017 0.000 1.206 9 A HN 0.761 nan 8.150 nan 0.000 0.470 10 L N 3.653 124.928 121.223 0.087 0.000 2.280 10 L HA 0.646 4.986 4.340 0.000 0.000 0.287 10 L C -0.940 175.986 176.870 0.093 0.000 1.023 10 L CA -0.176 54.739 54.840 0.125 0.000 0.819 10 L CB 1.464 43.569 42.059 0.077 0.000 1.212 10 L HN 0.393 nan 8.230 nan 0.000 0.420 11 V N 3.751 123.729 119.914 0.107 0.000 2.378 11 V HA 0.458 4.578 4.120 0.000 0.000 0.288 11 V C 0.360 176.493 176.094 0.065 0.000 1.016 11 V CA -0.517 61.823 62.300 0.066 0.000 0.840 11 V CB 1.420 33.270 31.823 0.045 0.000 0.994 11 V HN 0.854 nan 8.190 nan 0.000 0.431 12 T N 0.797 115.381 114.554 0.049 0.000 2.910 12 T HA 0.537 4.887 4.350 0.000 0.000 0.293 12 T C 1.028 175.744 174.700 0.026 0.000 1.015 12 T CA 0.419 62.543 62.100 0.040 0.000 1.094 12 T CB 1.323 70.209 68.868 0.029 0.000 0.968 12 T HN 2.025 nan 8.240 nan 0.000 0.521 13 G N 1.220 110.032 108.800 0.019 0.000 2.295 13 G HA2 0.023 3.983 3.960 0.000 0.000 0.287 13 G HA3 0.023 3.983 3.960 0.000 0.000 0.287 13 G C 0.443 175.345 174.900 0.004 0.000 1.055 13 G CA -0.089 45.017 45.100 0.011 0.000 0.922 13 G HN 1.621 nan 8.290 nan 0.000 0.503 14 A N -0.160 122.661 122.820 0.001 0.000 2.708 14 A HA 0.652 4.972 4.320 0.000 0.000 0.293 14 A C 1.702 179.276 177.584 -0.017 0.000 1.303 14 A CA 1.295 53.329 52.037 -0.006 0.000 0.949 14 A CB -0.028 18.972 19.000 -0.000 0.000 1.121 14 A HN 1.364 nan 8.150 nan 0.000 0.542 15 T N -3.867 110.676 114.554 -0.018 0.000 3.092 15 T HA 0.427 4.777 4.350 0.000 0.000 0.258 15 T C 0.332 175.017 174.700 -0.024 0.000 1.031 15 T CA 0.392 62.478 62.100 -0.024 0.000 0.925 15 T CB -0.058 68.795 68.868 -0.024 0.000 1.036 15 T HN 0.405 nan 8.240 nan 0.000 0.544 16 S N -1.145 114.541 115.700 -0.024 0.000 2.547 16 S HA 0.594 5.064 4.470 0.000 0.000 0.270 16 S C 0.635 175.214 174.600 -0.034 0.000 1.150 16 S CA 0.357 58.539 58.200 -0.030 0.000 0.850 16 S CB 0.987 64.172 63.200 -0.025 0.000 1.118 16 S HN 1.214 nan 8.310 nan 0.000 0.461 17 G N 3.516 112.287 108.800 -0.049 0.000 2.622 17 G HA2 -0.298 3.662 3.960 0.000 0.000 0.307 17 G HA3 -0.298 3.662 3.960 0.000 0.000 0.307 17 G C 0.887 175.756 174.900 -0.052 0.000 1.226 17 G CA 0.679 45.741 45.100 -0.063 0.000 0.997 17 G HN 1.027 nan 8.290 nan 0.000 0.551 18 I N 1.755 122.299 120.570 -0.042 0.000 2.202 18 I HA 0.000 4.170 4.170 0.000 0.000 0.242 18 I C 3.131 179.238 176.117 -0.017 0.000 1.091 18 I CA 1.833 63.116 61.300 -0.029 0.000 1.368 18 I CB -0.720 37.271 38.000 -0.015 0.000 1.058 18 I HN 0.611 nan 8.210 nan 0.000 0.410 19 G N 0.944 109.738 108.800 -0.010 0.000 2.422 19 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 19 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 19 G C 1.640 176.535 174.900 -0.008 0.000 1.146 19 G CA 0.610 45.709 45.100 -0.003 0.000 0.769 19 G HN 0.245 nan 8.290 nan 0.000 0.547 20 L N 0.666 121.879 121.223 -0.017 0.000 2.027 20 L HA 0.075 4.415 4.340 0.000 0.000 0.206 20 L C 2.553 179.410 176.870 -0.021 0.000 1.074 20 L CA 2.469 57.296 54.840 -0.021 0.000 0.745 20 L CB -0.672 41.370 42.059 -0.029 0.000 0.898 20 L HN 0.266 nan 8.230 nan 0.000 0.433 21 E N -0.169 120.016 120.200 -0.025 0.000 2.106 21 E HA -0.190 4.160 4.350 0.000 0.000 0.192 21 E C 2.133 178.725 176.600 -0.014 0.000 0.984 21 E CA 1.674 58.060 56.400 -0.023 0.000 0.806 21 E CB -0.354 29.328 29.700 -0.031 0.000 0.750 21 E HN 0.614 nan 8.360 nan 0.000 0.458 22 I N 0.202 120.767 120.570 -0.009 0.000 2.179 22 I HA -0.295 3.875 4.170 0.000 0.000 0.242 22 I C 2.331 178.447 176.117 -0.001 0.000 1.088 22 I CA 1.113 62.413 61.300 -0.001 0.000 1.357 22 I CB -0.384 37.618 38.000 0.004 0.000 1.051 22 I HN 0.198 nan 8.210 nan 0.000 0.409 23 A N 0.855 123.674 122.820 -0.002 0.000 1.877 23 A HA -0.223 4.097 4.320 0.000 0.000 0.216 23 A C 2.375 179.954 177.584 -0.008 0.000 1.186 23 A CA 1.571 53.607 52.037 -0.002 0.000 0.620 23 A CB -0.609 18.389 19.000 -0.002 0.000 0.822 23 A HN 0.319 nan 8.150 nan 0.000 0.443 24 R N -1.136 119.357 120.500 -0.012 0.000 2.091 24 R HA -0.178 4.162 4.340 0.000 0.000 0.238 24 R C 2.469 178.763 176.300 -0.011 0.000 1.136 24 R CA 1.738 57.830 56.100 -0.013 0.000 0.959 24 R CB -0.307 29.983 30.300 -0.016 0.000 0.856 24 R HN 0.489 nan 8.270 nan 0.000 0.437 25 R N 1.347 121.842 120.500 -0.009 0.000 2.066 25 R HA -0.044 4.296 4.340 0.000 0.000 0.232 25 R C 2.075 178.371 176.300 -0.007 0.000 1.131 25 R CA 1.380 57.477 56.100 -0.006 0.000 0.955 25 R CB -0.605 29.694 30.300 -0.001 0.000 0.851 25 R HN 0.187 nan 8.270 nan 0.000 0.432 26 L N -0.425 120.794 121.223 -0.008 0.000 2.083 26 L HA -0.035 4.305 4.340 0.000 0.000 0.209 26 L C 2.415 179.272 176.870 -0.022 0.000 1.083 26 L CA 1.435 56.268 54.840 -0.013 0.000 0.752 26 L CB -1.016 41.036 42.059 -0.010 0.000 0.899 26 L HN 0.506 nan 8.230 nan 0.000 0.433 27 G N 0.151 108.938 108.800 -0.020 0.000 2.476 27 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 27 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 27 G C 1.679 176.565 174.900 -0.023 0.000 1.164 27 G CA 0.520 45.605 45.100 -0.025 0.000 0.768 27 G HN 0.161 nan 8.290 nan 0.000 0.560 28 K N 0.571 120.961 120.400 -0.017 0.000 2.211 28 K HA -0.001 4.319 4.320 0.000 0.000 0.203 28 K C 2.139 178.730 176.600 -0.014 0.000 1.050 28 K CA 0.510 56.788 56.287 -0.014 0.000 0.945 28 K CB -0.099 32.395 32.500 -0.010 0.000 0.732 28 K HN 0.285 nan 8.250 nan 0.000 0.451 29 E N -0.123 120.068 120.200 -0.015 0.000 2.478 29 E HA -0.041 4.309 4.350 0.000 0.000 0.198 29 E C 0.915 177.501 176.600 -0.024 0.000 1.046 29 E CA 0.632 57.022 56.400 -0.016 0.000 0.870 29 E CB -0.046 29.645 29.700 -0.015 0.000 0.818 29 E HN 0.481 nan 8.360 nan 0.000 0.527 30 G N 0.868 109.651 108.800 -0.030 0.000 2.132 30 G HA2 -0.272 3.688 3.960 0.000 0.000 0.234 30 G HA3 -0.272 3.688 3.960 0.000 0.000 0.234 30 G C 0.060 174.926 174.900 -0.057 0.000 0.989 30 G CA 0.130 45.206 45.100 -0.039 0.000 0.676 30 G HN 0.148 nan 8.290 nan 0.000 0.522 31 L N 0.129 121.315 121.223 -0.061 0.000 2.453 31 L HA 0.541 4.881 4.340 0.000 0.000 0.261 31 L C 1.387 178.173 176.870 -0.139 0.000 1.179 31 L CA -0.231 54.557 54.840 -0.087 0.000 0.813 31 L CB 0.488 42.509 42.059 -0.064 0.000 1.110 31 L HN 0.187 nan 8.230 nan 0.000 0.466 32 R N 0.885 121.244 120.500 -0.235 0.000 2.234 32 R HA 0.444 4.784 4.340 0.000 0.000 0.324 32 R C -1.232 174.881 176.300 -0.313 0.000 1.054 32 R CA -0.498 55.325 56.100 -0.461 0.000 0.912 32 R CB 0.851 30.600 30.300 -0.919 0.000 1.030 32 R HN 0.289 nan 8.270 nan 0.000 0.455 33 V N 5.160 124.994 119.914 -0.134 0.000 2.384 33 V HA 0.302 4.422 4.120 0.000 0.000 0.287 33 V C -0.681 175.563 176.094 0.250 0.000 1.020 33 V CA -0.625 61.708 62.300 0.054 0.000 0.850 33 V CB 1.092 32.928 31.823 0.021 0.000 0.987 33 V HN 0.548 nan 8.190 nan 0.000 0.436 34 F N 5.989 126.025 119.950 0.143 0.000 2.426 34 F HA 0.713 5.240 4.527 0.000 0.000 0.348 34 F C 0.059 175.902 175.800 0.072 0.000 1.124 34 F CA -0.541 57.555 58.000 0.160 0.000 1.008 34 F CB 1.681 40.793 39.000 0.187 0.000 1.139 34 F HN 0.422 nan 8.300 nan 0.000 0.452 35 V N 3.529 123.399 119.914 -0.073 0.000 2.881 35 V HA 0.838 4.958 4.120 0.000 0.000 0.316 35 V C -0.509 175.566 176.094 -0.031 0.000 1.070 35 V CA -0.962 61.326 62.300 -0.020 0.000 0.976 35 V CB 1.044 32.834 31.823 -0.055 0.000 1.038 35 V HN 1.056 nan 8.190 nan 0.000 0.446 36 C N 1.781 121.097 119.300 0.028 0.000 3.171 36 C HA 1.101 5.561 4.460 0.000 0.000 0.308 36 C C -0.077 174.918 174.990 0.009 0.000 1.334 36 C CA 0.164 59.197 59.018 0.026 0.000 1.473 36 C CB 0.899 28.688 27.740 0.082 0.000 1.866 36 C HN 2.577 nan 8.230 nan 0.000 0.465 37 A N 1.477 124.299 122.820 0.003 0.000 2.490 37 A HA 0.705 5.025 4.320 0.000 0.000 0.292 37 A C 0.122 177.706 177.584 0.000 0.000 1.047 37 A CA -0.619 51.418 52.037 0.001 0.000 0.632 37 A CB 0.364 19.359 19.000 -0.007 0.000 1.323 37 A HN 0.908 nan 8.150 nan 0.000 0.448 38 R N 0.092 120.592 120.500 -0.000 0.000 2.100 38 R HA 0.142 4.482 4.340 0.000 0.000 0.220 38 R C 1.222 177.519 176.300 -0.004 0.000 1.091 38 R CA 0.977 57.077 56.100 0.000 0.000 0.986 38 R CB 0.019 30.320 30.300 0.001 0.000 0.888 38 R HN 0.816 nan 8.270 nan 0.000 0.444 39 G N 0.642 109.437 108.800 -0.007 0.000 2.351 39 G HA2 0.003 3.963 3.960 0.000 0.000 0.287 39 G HA3 0.003 3.963 3.960 0.000 0.000 0.287 39 G C 0.026 174.917 174.900 -0.015 0.000 1.159 39 G CA -0.369 44.725 45.100 -0.010 0.000 0.929 39 G HN 0.200 nan 8.290 nan 0.000 0.435 40 E N 1.342 121.533 120.200 -0.015 0.000 2.077 40 E HA -0.169 4.181 4.350 0.000 0.000 0.193 40 E C 2.006 178.593 176.600 -0.023 0.000 0.989 40 E CA 1.197 57.585 56.400 -0.019 0.000 0.800 40 E CB 0.242 29.933 29.700 -0.016 0.000 0.746 40 E HN 0.652 nan 8.360 nan 0.000 0.452 41 E N -0.456 119.733 120.200 -0.019 0.000 2.107 41 E HA -0.082 4.268 4.350 0.000 0.000 0.191 41 E C 1.838 178.425 176.600 -0.022 0.000 0.982 41 E CA 1.310 57.698 56.400 -0.019 0.000 0.809 41 E CB -0.440 29.250 29.700 -0.015 0.000 0.756 41 E HN 0.291 nan 8.360 nan 0.000 0.459 42 G N 0.713 109.501 108.800 -0.021 0.000 2.418 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 42 G C 1.537 176.419 174.900 -0.031 0.000 1.158 42 G CA 0.877 45.962 45.100 -0.024 0.000 0.771 42 G HN 0.346 nan 8.290 nan 0.000 0.545 43 L N 0.516 121.717 121.223 -0.035 0.000 2.042 43 L HA -0.029 4.311 4.340 0.000 0.000 0.210 43 L C 2.961 179.798 176.870 -0.055 0.000 1.076 43 L CA 1.778 56.588 54.840 -0.050 0.000 0.749 43 L CB -0.309 41.717 42.059 -0.055 0.000 0.893 43 L HN 0.127 nan 8.230 nan 0.000 0.432 44 R N -1.483 118.990 120.500 -0.044 0.000 2.075 44 R HA -0.101 4.239 4.340 0.000 0.000 0.232 44 R C 2.090 178.368 176.300 -0.036 0.000 1.126 44 R CA 1.751 57.826 56.100 -0.041 0.000 0.963 44 R CB -0.898 29.382 30.300 -0.032 0.000 0.858 44 R HN 0.394 nan 8.270 nan 0.000 0.435 45 T N 0.438 114.973 114.554 -0.031 0.000 2.699 45 T HA -0.155 4.195 4.350 0.000 0.000 0.268 45 T C 1.831 176.512 174.700 -0.031 0.000 1.036 45 T CA 1.988 64.071 62.100 -0.028 0.000 1.147 45 T CB -0.243 68.610 68.868 -0.025 0.000 0.862 45 T HN 0.317 nan 8.240 nan 0.000 0.446 46 T N 1.905 116.437 114.554 -0.036 0.000 2.851 46 T HA 0.172 4.522 4.350 0.000 0.000 0.262 46 T C 2.015 176.690 174.700 -0.041 0.000 1.043 46 T CA 0.548 62.625 62.100 -0.038 0.000 1.140 46 T CB -0.328 68.516 68.868 -0.041 0.000 0.872 46 T HN 0.229 nan 8.240 nan 0.000 0.446 47 L N 0.950 122.142 121.223 -0.052 0.000 2.042 47 L HA -0.157 4.183 4.340 0.000 0.000 0.210 47 L C 2.662 179.511 176.870 -0.036 0.000 1.076 47 L CA 1.519 56.326 54.840 -0.054 0.000 0.749 47 L CB -0.510 41.505 42.059 -0.072 0.000 0.893 47 L HN 0.258 nan 8.230 nan 0.000 0.432 48 K N 0.921 121.302 120.400 -0.032 0.000 1.991 48 K HA -0.253 4.067 4.320 0.000 0.000 0.212 48 K C 2.011 178.599 176.600 -0.020 0.000 1.049 48 K CA 2.162 58.435 56.287 -0.024 0.000 0.932 48 K CB -0.059 32.428 32.500 -0.022 0.000 0.717 48 K HN 0.511 nan 8.250 nan 0.000 0.441 49 E N 0.497 120.684 120.200 -0.022 0.000 2.204 49 E HA -0.171 4.179 4.350 0.000 0.000 0.194 49 E C 2.092 178.681 176.600 -0.018 0.000 0.989 49 E CA 0.950 57.339 56.400 -0.020 0.000 0.824 49 E CB -0.302 29.386 29.700 -0.021 0.000 0.756 49 E HN 0.319 nan 8.360 nan 0.000 0.477 50 L N 0.444 121.655 121.223 -0.020 0.000 2.027 50 L HA -0.070 4.270 4.340 0.000 0.000 0.206 50 L C 2.787 179.651 176.870 -0.011 0.000 1.074 50 L CA 1.337 56.168 54.840 -0.016 0.000 0.745 50 L CB -0.279 41.769 42.059 -0.018 0.000 0.898 50 L HN 0.071 nan 8.230 nan 0.000 0.433 51 R N 0.096 120.591 120.500 -0.009 0.000 2.080 51 R HA -0.193 4.147 4.340 0.000 0.000 0.236 51 R C 2.200 178.497 176.300 -0.005 0.000 1.137 51 R CA 1.613 57.711 56.100 -0.004 0.000 0.943 51 R CB -0.326 29.972 30.300 -0.003 0.000 0.846 51 R HN 0.352 nan 8.270 nan 0.000 0.431 52 E N 0.155 120.350 120.200 -0.008 0.000 2.097 52 E HA -0.225 4.125 4.350 0.000 0.000 0.196 52 E C 1.815 178.411 176.600 -0.008 0.000 1.000 52 E CA 1.348 57.743 56.400 -0.008 0.000 0.804 52 E CB -0.142 29.552 29.700 -0.010 0.000 0.740 52 E HN 0.418 nan 8.360 nan 0.000 0.454 53 A N -0.197 122.617 122.820 -0.009 0.000 2.216 53 A HA 0.102 4.422 4.320 0.000 0.000 0.214 53 A C 1.758 179.337 177.584 -0.008 0.000 1.160 53 A CA 1.128 53.160 52.037 -0.010 0.000 0.725 53 A CB -0.370 18.623 19.000 -0.012 0.000 0.784 53 A HN 0.402 nan 8.150 nan 0.000 0.472 54 G N -2.260 106.536 108.800 -0.006 0.000 2.159 54 G HA2 -0.172 3.788 3.960 0.000 0.000 0.227 54 G HA3 -0.172 3.788 3.960 0.000 0.000 0.227 54 G C 0.112 175.009 174.900 -0.006 0.000 0.986 54 G CA 0.025 45.122 45.100 -0.005 0.000 0.651 54 G HN 0.770 nan 8.290 nan 0.000 0.523 55 V N 0.786 120.697 119.914 -0.006 0.000 2.546 55 V HA 0.533 4.653 4.120 0.000 0.000 0.284 55 V C 0.682 176.777 176.094 0.001 0.000 1.050 55 V CA -0.426 61.869 62.300 -0.009 0.000 0.981 55 V CB 1.765 33.581 31.823 -0.011 0.000 0.990 55 V HN 0.356 nan 8.190 nan 0.000 0.474 56 E N 3.704 123.899 120.200 -0.009 0.000 1.932 56 E HA 0.518 4.868 4.350 0.000 0.000 0.275 56 E C -0.262 176.364 176.600 0.044 0.000 1.159 56 E CA 0.077 56.487 56.400 0.017 0.000 0.905 56 E CB 0.321 30.005 29.700 -0.028 0.000 1.059 56 E HN 0.835 nan 8.360 nan 0.000 0.400 57 A N 4.161 127.050 122.820 0.116 0.000 2.414 57 A HA 0.697 5.017 4.320 0.000 0.000 0.306 57 A C -0.990 176.666 177.584 0.121 0.000 1.054 57 A CA -0.793 51.317 52.037 0.122 0.000 0.724 57 A CB 1.623 20.638 19.000 0.025 0.000 1.267 57 A HN 0.569 nan 8.150 nan 0.000 0.418 58 D N -0.620 119.808 120.400 0.046 0.000 2.652 58 D HA 0.805 5.445 4.640 0.000 0.000 0.285 58 D C -0.144 175.712 176.300 -0.742 0.000 1.173 58 D CA 0.670 54.519 54.000 -0.252 0.000 0.981 58 D CB 2.279 42.943 40.800 -0.228 0.000 1.440 58 D HN 1.146 nan 8.370 nan 0.000 0.485 59 G N -0.289 107.925 108.800 -0.976 0.000 2.506 59 G HA2 0.582 4.542 3.960 0.000 0.000 0.292 59 G HA3 0.582 4.542 3.960 0.000 0.000 0.292 59 G C -1.740 172.819 174.900 -0.569 0.000 1.425 59 G CA -0.703 43.747 45.100 -1.083 0.000 0.788 59 G HN 0.471 nan 8.290 nan 0.000 0.490 60 R N -0.418 119.930 120.500 -0.253 0.000 2.604 60 R HA 0.580 4.920 4.340 0.000 0.000 0.270 60 R C -0.122 176.185 176.300 0.012 0.000 1.052 60 R CA -0.264 55.827 56.100 -0.016 0.000 0.902 60 R CB 1.667 32.075 30.300 0.181 0.000 1.233 60 R HN 0.946 nan 8.270 nan 0.000 0.455 61 T N -0.380 114.178 114.554 0.007 0.000 2.930 61 T HA 0.360 4.710 4.350 0.000 0.000 0.306 61 T C 0.076 174.793 174.700 0.029 0.000 1.045 61 T CA -0.401 61.705 62.100 0.010 0.000 1.134 61 T CB 0.733 69.601 68.868 0.001 0.000 0.961 61 T HN 0.571 nan 8.240 nan 0.000 0.545 62 C N 2.980 122.296 119.300 0.026 0.000 3.090 62 C HA 0.508 4.968 4.460 0.000 0.000 0.347 62 C C -1.546 173.454 174.990 0.017 0.000 1.147 62 C CA -0.782 58.253 59.018 0.028 0.000 1.305 62 C CB 1.413 29.180 27.740 0.045 0.000 1.692 62 C HN 1.074 nan 8.230 nan 0.000 0.506 63 D N 2.617 123.023 120.400 0.011 0.000 2.280 63 D HA 0.284 4.924 4.640 0.000 0.000 0.236 63 D C 1.193 177.495 176.300 0.003 0.000 1.082 63 D CA -0.141 53.863 54.000 0.007 0.000 0.834 63 D CB 2.031 42.834 40.800 0.005 0.000 1.100 63 D HN 0.663 nan 8.370 nan 0.000 0.486 64 V N 2.716 122.630 119.914 0.000 0.000 3.241 64 V HA -0.031 4.089 4.120 0.000 0.000 0.269 64 V C 1.626 177.714 176.094 -0.009 0.000 1.151 64 V CA 0.869 63.164 62.300 -0.008 0.000 1.158 64 V CB -0.672 31.144 31.823 -0.011 0.000 0.764 64 V HN 0.396 nan 8.190 nan 0.000 0.508 65 R N 0.888 121.386 120.500 -0.003 0.000 2.299 65 R HA 0.224 4.564 4.340 0.000 0.000 0.197 65 R C 1.058 177.361 176.300 0.005 0.000 0.971 65 R CA 0.668 56.769 56.100 0.001 0.000 1.030 65 R CB 0.062 30.364 30.300 0.003 0.000 0.932 65 R HN 0.476 nan 8.270 nan 0.000 0.477 66 S N 0.343 116.044 115.700 0.001 0.000 2.498 66 S HA 0.188 4.658 4.470 0.000 0.000 0.324 66 S C 1.256 175.853 174.600 -0.005 0.000 1.071 66 S CA -0.681 57.520 58.200 0.002 0.000 1.113 66 S CB 1.284 64.486 63.200 0.003 0.000 0.976 66 S HN -0.060 nan 8.310 nan 0.000 0.462 67 V N 7.682 127.594 119.914 -0.003 0.000 2.255 67 V HA -0.087 4.033 4.120 0.000 0.000 0.247 67 V C -0.748 175.337 176.094 -0.015 0.000 1.051 67 V CA 1.808 64.100 62.300 -0.013 0.000 1.018 67 V CB -1.450 30.371 31.823 -0.003 0.000 0.641 67 V HN 0.650 nan 8.190 nan 0.000 0.445 68 P HA -0.161 nan 4.420 nan 0.000 0.215 68 P C 1.552 178.848 177.300 -0.007 0.000 1.153 68 P CA 1.461 64.557 63.100 -0.007 0.000 0.853 68 P CB -0.084 31.614 31.700 -0.002 0.000 0.788 69 E N -0.719 119.479 120.200 -0.003 0.000 2.153 69 E HA -0.120 4.230 4.350 0.000 0.000 0.194 69 E C 2.071 178.671 176.600 0.000 0.000 0.988 69 E CA 0.789 57.191 56.400 0.003 0.000 0.811 69 E CB -0.527 29.177 29.700 0.008 0.000 0.746 69 E HN 0.296 nan 8.360 nan 0.000 0.466 70 I N 1.244 121.807 120.570 -0.012 0.000 2.202 70 I HA -0.233 3.937 4.170 0.000 0.000 0.242 70 I C 2.228 178.325 176.117 -0.033 0.000 1.091 70 I CA 1.124 62.410 61.300 -0.023 0.000 1.368 70 I CB -0.174 37.800 38.000 -0.044 0.000 1.058 70 I HN 0.039 nan 8.210 nan 0.000 0.410 71 E N 0.933 121.112 120.200 -0.035 0.000 2.097 71 E HA -0.273 4.077 4.350 0.000 0.000 0.196 71 E C 2.277 178.855 176.600 -0.035 0.000 1.000 71 E CA 1.593 57.970 56.400 -0.038 0.000 0.804 71 E CB -0.224 29.457 29.700 -0.031 0.000 0.740 71 E HN 0.544 nan 8.360 nan 0.000 0.454 72 A N 0.692 123.499 122.820 -0.021 0.000 1.968 72 A HA -0.101 4.219 4.320 0.000 0.000 0.217 72 A C 2.114 179.688 177.584 -0.016 0.000 1.169 72 A CA 0.749 52.776 52.037 -0.016 0.000 0.638 72 A CB -0.400 18.601 19.000 0.000 0.000 0.812 72 A HN 0.232 nan 8.150 nan 0.000 0.446 73 L N -0.062 121.159 121.223 -0.002 0.000 2.017 73 L HA -0.110 4.230 4.340 0.000 0.000 0.208 73 L C 2.319 179.129 176.870 -0.100 0.000 1.073 73 L CA 2.009 56.859 54.840 0.017 0.000 0.745 73 L CB -0.466 41.624 42.059 0.052 0.000 0.894 73 L HN 0.136 nan 8.230 nan 0.000 0.432 74 V N 0.019 119.875 119.914 -0.097 0.000 2.379 74 V HA -0.216 3.904 4.120 0.000 0.000 0.245 74 V C 2.806 178.801 176.094 -0.165 0.000 1.044 74 V CA 1.446 63.663 62.300 -0.138 0.000 1.036 74 V CB -1.245 30.522 31.823 -0.093 0.000 0.664 74 V HN 0.608 nan 8.190 nan 0.000 0.453 75 A N 0.240 122.989 122.820 -0.117 0.000 1.908 75 A HA -0.196 4.124 4.320 0.000 0.000 0.218 75 A C 2.441 179.935 177.584 -0.149 0.000 1.181 75 A CA 2.295 54.268 52.037 -0.107 0.000 0.627 75 A CB -0.841 18.119 19.000 -0.066 0.000 0.818 75 A HN 0.580 nan 8.150 nan 0.000 0.445 76 A N -0.814 121.906 122.820 -0.167 0.000 1.908 76 A HA -0.041 4.279 4.320 0.000 0.000 0.218 76 A C 2.381 179.674 177.584 -0.485 0.000 1.181 76 A CA 1.954 53.871 52.037 -0.199 0.000 0.627 76 A CB -1.071 17.908 19.000 -0.035 0.000 0.818 76 A HN 0.930 nan 8.150 nan 0.000 0.445 77 V N -0.508 118.924 119.914 -0.803 0.000 2.379 77 V HA -0.141 3.979 4.120 0.000 0.000 0.245 77 V C 2.359 178.212 176.094 -0.400 0.000 1.044 77 V CA 2.201 63.874 62.300 -1.044 0.000 1.036 77 V CB -0.331 30.912 31.823 -0.968 0.000 0.664 77 V HN 0.300 nan 8.190 nan 0.000 0.453 78 V N 0.483 120.238 119.914 -0.264 0.000 2.287 78 V HA -0.236 3.884 4.120 0.000 0.000 0.248 78 V C 2.621 178.651 176.094 -0.105 0.000 1.053 78 V CA 2.482 64.701 62.300 -0.134 0.000 1.027 78 V CB -0.811 30.950 31.823 -0.103 0.000 0.646 78 V HN 0.708 nan 8.190 nan 0.000 0.447 79 E N 0.585 120.710 120.200 -0.126 0.000 2.085 79 E HA -0.253 4.097 4.350 0.000 0.000 0.194 79 E C 2.215 178.755 176.600 -0.101 0.000 0.994 79 E CA 1.653 57.998 56.400 -0.092 0.000 0.801 79 E CB -0.270 29.382 29.700 -0.079 0.000 0.743 79 E HN 0.420 nan 8.360 nan 0.000 0.453 80 R N -1.541 118.856 120.500 -0.172 0.000 2.093 80 R HA -0.021 4.319 4.340 0.000 0.000 0.224 80 R C 1.080 177.231 176.300 -0.247 0.000 1.101 80 R CA 1.556 57.500 56.100 -0.261 0.000 0.979 80 R CB -0.239 29.843 30.300 -0.362 0.000 0.877 80 R HN 0.289 nan 8.270 nan 0.000 0.441 81 Y N -2.370 117.922 120.300 -0.013 0.000 2.476 81 Y HA 0.494 5.044 4.550 0.000 0.000 0.274 81 Y C 0.723 176.610 175.900 -0.021 0.000 1.120 81 Y CA 0.228 58.329 58.100 0.003 0.000 1.214 81 Y CB 1.084 39.561 38.460 0.029 0.000 1.285 81 Y HN 0.234 nan 8.280 nan 0.000 0.520 82 G N 0.098 108.960 108.800 0.103 0.000 2.353 82 G HA2 -0.011 3.949 3.960 0.000 0.000 0.615 82 G HA3 -0.011 3.949 3.960 0.000 0.000 0.615 82 G C -3.049 171.858 174.900 0.011 0.000 1.280 82 G CA -1.376 43.749 45.100 0.042 0.000 1.000 82 G HN -0.200 nan 8.290 nan 0.000 0.516 83 P HA 0.351 nan 4.420 nan 0.000 0.266 83 P C 0.326 177.618 177.300 -0.012 0.000 1.193 83 P CA -0.329 62.761 63.100 -0.017 0.000 0.770 83 P CB 0.657 32.349 31.700 -0.015 0.000 0.836 84 V N 3.636 123.537 119.914 -0.022 0.000 2.470 84 V HA 0.014 4.134 4.120 0.000 0.000 0.276 84 V C 1.170 177.255 176.094 -0.014 0.000 1.040 84 V CA 0.641 62.931 62.300 -0.016 0.000 1.008 84 V CB 0.424 32.234 31.823 -0.022 0.000 0.990 84 V HN 0.584 nan 8.190 nan 0.000 0.477 85 D N 2.953 123.345 120.400 -0.013 0.000 2.262 85 D HA 0.067 4.707 4.640 0.000 0.000 0.212 85 D C 0.257 176.548 176.300 -0.016 0.000 0.964 85 D CA 1.048 55.038 54.000 -0.017 0.000 0.875 85 D CB 0.982 41.768 40.800 -0.023 0.000 0.996 85 D HN 0.379 nan 8.370 nan 0.000 0.497 86 V N 2.155 122.063 119.914 -0.010 0.000 2.443 86 V HA 0.248 4.368 4.120 0.000 0.000 0.293 86 V C -0.809 175.290 176.094 0.007 0.000 1.021 86 V CA -0.832 61.464 62.300 -0.006 0.000 0.848 86 V CB 2.390 34.207 31.823 -0.011 0.000 0.998 86 V HN -0.040 nan 8.190 nan 0.000 0.424 87 L N 7.194 128.423 121.223 0.010 0.000 2.287 87 L HA 0.734 5.074 4.340 0.000 0.000 0.287 87 L C -0.585 176.300 176.870 0.025 0.000 1.022 87 L CA 0.021 54.874 54.840 0.021 0.000 0.814 87 L CB 1.751 43.823 42.059 0.022 0.000 1.217 87 L HN 0.419 nan 8.230 nan 0.000 0.420 88 V N 4.969 124.901 119.914 0.030 0.000 2.357 88 V HA 0.391 4.511 4.120 0.000 0.000 0.284 88 V C -0.152 175.961 176.094 0.032 0.000 1.018 88 V CA -0.595 61.723 62.300 0.030 0.000 0.841 88 V CB 1.260 33.098 31.823 0.025 0.000 0.991 88 V HN 0.783 nan 8.190 nan 0.000 0.437 89 N N 3.657 122.378 118.700 0.034 0.000 2.521 89 N HA 0.193 4.933 4.740 0.000 0.000 0.236 89 N C 0.791 176.315 175.510 0.023 0.000 1.067 89 N CA -0.220 52.847 53.050 0.028 0.000 0.939 89 N CB 0.409 38.916 38.487 0.033 0.000 1.201 89 N HN 0.758 nan 8.380 nan 0.000 0.511 90 N N 1.903 120.616 118.700 0.021 0.000 2.397 90 N HA 0.131 4.871 4.740 0.000 0.000 0.190 90 N C -0.077 175.446 175.510 0.021 0.000 1.099 90 N CA -0.233 52.830 53.050 0.021 0.000 0.876 90 N CB 0.437 38.935 38.487 0.019 0.000 1.143 90 N HN 0.439 nan 8.380 nan 0.000 0.468 91 A N 0.069 122.899 122.820 0.017 0.000 2.548 91 A HA 0.526 4.846 4.320 0.000 0.000 0.247 91 A C 0.570 178.166 177.584 0.021 0.000 1.067 91 A CA 0.713 52.760 52.037 0.017 0.000 0.757 91 A CB -0.526 18.481 19.000 0.011 0.000 0.996 91 A HN 0.442 nan 8.150 nan 0.000 0.504 92 G N 1.635 110.456 108.800 0.035 0.000 2.601 92 G HA2 0.636 4.596 3.960 0.000 0.000 0.291 92 G HA3 0.636 4.596 3.960 0.000 0.000 0.291 92 G C -0.998 173.948 174.900 0.077 0.000 1.456 92 G CA -0.657 44.477 45.100 0.057 0.000 0.804 92 G HN 1.247 nan 8.290 nan 0.000 0.499 93 R N -0.473 120.090 120.500 0.105 0.000 2.837 93 R HA 0.805 5.145 4.340 0.000 0.000 0.271 93 R C -1.035 175.343 176.300 0.130 0.000 0.993 93 R CA -0.973 55.178 56.100 0.084 0.000 0.931 93 R CB 1.610 31.934 30.300 0.040 0.000 1.206 93 R HN 0.391 nan 8.270 nan 0.000 0.474 94 L N 0.534 121.750 121.223 -0.012 0.000 2.439 94 L HA 0.734 5.074 4.340 0.000 0.000 0.259 94 L C 0.296 177.137 176.870 -0.048 0.000 1.129 94 L CA -0.218 54.532 54.840 -0.150 0.000 0.803 94 L CB 1.602 43.511 42.059 -0.250 0.000 1.161 94 L HN 1.011 nan 8.230 nan 0.000 0.462 95 G N -0.044 108.728 108.800 -0.047 0.000 2.657 95 G HA2 0.543 4.503 3.960 0.000 0.000 0.303 95 G HA3 0.543 4.503 3.960 0.000 0.000 0.303 95 G C -1.111 173.799 174.900 0.017 0.000 1.457 95 G CA 0.137 45.230 45.100 -0.011 0.000 0.982 95 G HN 0.931 nan 8.290 nan 0.000 0.583 96 G N -0.925 107.879 108.800 0.007 0.000 2.570 96 G HA2 1.089 5.049 3.960 0.000 0.000 0.310 96 G HA3 1.089 5.049 3.960 0.000 0.000 0.310 96 G C 0.013 174.917 174.900 0.007 0.000 1.266 96 G CA 0.574 45.698 45.100 0.040 0.000 0.825 96 G HN 2.484 nan 8.290 nan 0.000 0.483 97 G N -1.996 106.808 108.800 0.006 0.000 2.354 97 G HA2 0.503 4.463 3.960 0.000 0.000 0.582 97 G HA3 0.503 4.463 3.960 0.000 0.000 0.582 97 G C 0.065 174.914 174.900 -0.085 0.000 1.316 97 G CA 0.362 45.397 45.100 -0.108 0.000 0.995 97 G HN 2.220 nan 8.290 nan 0.000 0.573 98 A N 0.092 122.774 122.820 -0.230 0.000 2.561 98 A HA 0.507 4.827 4.320 0.000 0.000 0.251 98 A C 1.751 179.373 177.584 0.063 0.000 1.062 98 A CA 1.621 53.634 52.037 -0.040 0.000 0.761 98 A CB -0.174 18.781 19.000 -0.075 0.000 0.986 98 A HN 1.632 nan 8.150 nan 0.000 0.510 99 T N 2.989 117.625 114.554 0.137 0.000 2.720 99 T HA -0.164 4.186 4.350 0.000 0.000 0.268 99 T C 2.115 176.847 174.700 0.054 0.000 1.037 99 T CA 2.012 64.180 62.100 0.112 0.000 1.144 99 T CB -0.212 68.728 68.868 0.119 0.000 0.864 99 T HN 0.937 nan 8.240 nan 0.000 0.444 100 A N 1.034 123.877 122.820 0.038 0.000 2.121 100 A HA -0.026 4.294 4.320 0.000 0.000 0.218 100 A C 2.017 179.602 177.584 0.002 0.000 1.154 100 A CA 0.945 52.988 52.037 0.010 0.000 0.679 100 A CB -0.105 18.901 19.000 0.009 0.000 0.795 100 A HN 0.257 nan 8.150 nan 0.000 0.458 101 E N -1.165 119.038 120.200 0.006 0.000 2.498 101 E HA 0.188 4.538 4.350 0.000 0.000 0.203 101 E C -0.387 176.217 176.600 0.007 0.000 1.013 101 E CA -0.256 56.142 56.400 -0.003 0.000 0.927 101 E CB 0.090 29.779 29.700 -0.019 0.000 1.012 101 E HN 0.478 nan 8.360 nan 0.000 0.482 102 L N 1.649 122.889 121.223 0.028 0.000 2.360 102 L HA 0.221 4.561 4.340 0.000 0.000 0.276 102 L C 0.083 176.986 176.870 0.056 0.000 1.121 102 L CA -0.146 54.728 54.840 0.056 0.000 0.845 102 L CB 0.700 42.826 42.059 0.112 0.000 1.143 102 L HN -0.045 nan 8.230 nan 0.000 0.452 103 A N 3.593 126.445 122.820 0.054 0.000 2.565 103 A HA -0.043 4.277 4.320 0.000 0.000 0.237 103 A C 1.108 178.746 177.584 0.089 0.000 1.053 103 A CA 0.454 52.523 52.037 0.053 0.000 0.755 103 A CB -0.072 18.954 19.000 0.044 0.000 0.980 103 A HN 0.959 nan 8.150 nan 0.000 0.506 104 D N 0.969 121.410 120.400 0.067 0.000 2.158 104 D HA -0.206 4.434 4.640 0.000 0.000 0.197 104 D C 1.599 177.987 176.300 0.147 0.000 0.995 104 D CA 2.047 56.100 54.000 0.088 0.000 0.846 104 D CB 0.182 41.006 40.800 0.040 0.000 0.941 104 D HN 0.717 nan 8.370 nan 0.000 0.456 105 E N -0.219 120.043 120.200 0.103 0.000 2.152 105 E HA -0.049 4.301 4.350 0.000 0.000 0.192 105 E C 2.072 178.732 176.600 0.099 0.000 0.983 105 E CA 0.368 56.824 56.400 0.092 0.000 0.818 105 E CB -0.371 29.363 29.700 0.056 0.000 0.758 105 E HN 0.376 nan 8.360 nan 0.000 0.467 106 L N 0.058 121.344 121.223 0.105 0.000 1.994 106 L HA -0.175 4.165 4.340 0.000 0.000 0.208 106 L C 2.282 179.224 176.870 0.121 0.000 1.071 106 L CA 1.814 56.710 54.840 0.093 0.000 0.745 106 L CB -0.613 41.497 42.059 0.086 0.000 0.892 106 L HN 0.466 nan 8.230 nan 0.000 0.431 107 W N 0.860 122.174 121.300 0.023 0.000 2.302 107 W HA -0.307 4.353 4.660 -0.000 0.000 0.320 107 W C 2.275 178.810 176.519 0.026 0.000 1.241 107 W CA 1.895 59.257 57.345 0.029 0.000 1.264 107 W CB -0.628 28.845 29.460 0.022 0.000 1.154 107 W HN 0.192 nan 8.180 nan 0.000 0.483 108 L N 0.249 121.617 121.223 0.243 0.000 2.083 108 L HA -0.244 4.096 4.340 0.000 0.000 0.209 108 L C 2.256 179.126 176.870 -0.001 0.000 1.083 108 L CA 2.066 56.988 54.840 0.137 0.000 0.752 108 L CB -1.014 41.140 42.059 0.159 0.000 0.899 108 L HN -0.056 nan 8.230 nan 0.000 0.433 109 D N -0.583 119.819 120.400 0.003 0.000 2.123 109 D HA -0.131 4.509 4.640 0.000 0.000 0.200 109 D C 2.176 178.444 176.300 -0.054 0.000 0.976 109 D CA 0.721 54.713 54.000 -0.014 0.000 0.831 109 D CB 0.238 41.042 40.800 0.006 0.000 0.974 109 D HN -0.031 nan 8.370 nan 0.000 0.469 110 V N -0.040 119.821 119.914 -0.089 0.000 2.332 110 V HA -0.230 3.890 4.120 0.000 0.000 0.248 110 V C 2.472 178.456 176.094 -0.183 0.000 1.055 110 V CA 1.293 63.524 62.300 -0.115 0.000 1.038 110 V CB -0.437 31.311 31.823 -0.126 0.000 0.651 110 V HN 0.163 nan 8.190 nan 0.000 0.450 111 V N -0.375 119.363 119.914 -0.293 0.000 2.453 111 V HA -0.219 3.901 4.120 0.000 0.000 0.247 111 V C 2.401 178.415 176.094 -0.132 0.000 1.048 111 V CA 2.086 64.221 62.300 -0.275 0.000 1.049 111 V CB -0.429 31.168 31.823 -0.376 0.000 0.672 111 V HN 0.643 nan 8.190 nan 0.000 0.457 112 E N -0.011 120.137 120.200 -0.086 0.000 2.072 112 E HA -0.183 4.167 4.350 0.000 0.000 0.191 112 E C 2.196 178.774 176.600 -0.037 0.000 0.985 112 E CA 1.755 58.131 56.400 -0.039 0.000 0.801 112 E CB -0.022 29.672 29.700 -0.011 0.000 0.750 112 E HN 0.623 nan 8.360 nan 0.000 0.452 113 T N 0.482 115.012 114.554 -0.041 0.000 2.698 113 T HA -0.083 4.267 4.350 0.000 0.000 0.260 113 T C 1.545 176.221 174.700 -0.040 0.000 1.044 113 T CA 1.511 63.594 62.100 -0.028 0.000 1.149 113 T CB -0.378 68.482 68.868 -0.014 0.000 0.864 113 T HN 0.279 nan 8.240 nan 0.000 0.419 114 N N 0.390 119.055 118.700 -0.057 0.000 2.300 114 N HA 0.150 4.890 4.740 0.000 0.000 0.179 114 N C 1.777 177.231 175.510 -0.093 0.000 1.016 114 N CA 0.530 53.538 53.050 -0.070 0.000 0.876 114 N CB 0.164 38.593 38.487 -0.097 0.000 0.979 114 N HN 0.196 nan 8.380 nan 0.000 0.432 115 L N 0.301 121.461 121.223 -0.106 0.000 2.453 115 L HA 0.033 4.373 4.340 0.000 0.000 0.190 115 L C 2.407 179.199 176.870 -0.130 0.000 1.093 115 L CA 0.836 55.603 54.840 -0.121 0.000 0.834 115 L CB -0.508 41.484 42.059 -0.113 0.000 1.090 115 L HN 0.173 nan 8.230 nan 0.000 0.489 116 T N -3.174 111.334 114.554 -0.076 0.000 2.951 116 T HA -0.049 4.301 4.350 0.000 0.000 0.268 116 T C 1.817 176.520 174.700 0.005 0.000 1.073 116 T CA 0.835 62.929 62.100 -0.010 0.000 1.134 116 T CB -0.695 68.185 68.868 0.020 0.000 0.884 116 T HN 0.381 nan 8.240 nan 0.000 0.479 117 G N 1.315 110.092 108.800 -0.038 0.000 2.440 117 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 117 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 117 G C 1.605 176.455 174.900 -0.083 0.000 1.154 117 G CA 1.031 46.103 45.100 -0.047 0.000 0.767 117 G HN 0.484 nan 8.290 nan 0.000 0.552 118 V N 0.547 120.388 119.914 -0.121 0.000 2.295 118 V HA -0.128 3.992 4.120 0.000 0.000 0.246 118 V C 2.336 178.267 176.094 -0.270 0.000 1.049 118 V CA 1.861 64.065 62.300 -0.159 0.000 1.024 118 V CB -0.700 31.021 31.823 -0.170 0.000 0.648 118 V HN 0.408 nan 8.190 nan 0.000 0.447 119 F N 1.503 121.086 119.950 -0.612 0.000 2.095 119 F HA -0.208 4.319 4.527 0.000 0.000 0.298 119 F C 2.514 178.208 175.800 -0.175 0.000 1.104 119 F CA 1.887 59.535 58.000 -0.587 0.000 1.232 119 F CB -0.390 38.295 39.000 -0.526 0.000 0.987 119 F HN -0.045 nan 8.300 nan 0.000 0.475 120 R N -0.136 120.117 120.500 -0.412 0.000 2.075 120 R HA -0.095 4.245 4.340 0.000 0.000 0.232 120 R C 2.206 178.312 176.300 -0.323 0.000 1.126 120 R CA 1.632 57.450 56.100 -0.470 0.000 0.963 120 R CB -0.693 29.502 30.300 -0.176 0.000 0.858 120 R HN 0.276 nan 8.270 nan 0.000 0.435 121 V N 0.247 120.047 119.914 -0.189 0.000 2.307 121 V HA -0.224 3.896 4.120 0.000 0.000 0.245 121 V C 2.108 178.141 176.094 -0.101 0.000 1.045 121 V CA 2.158 64.390 62.300 -0.113 0.000 1.024 121 V CB -0.565 31.225 31.823 -0.056 0.000 0.651 121 V HN 0.399 nan 8.190 nan 0.000 0.449 122 T N -0.212 114.298 114.554 -0.074 0.000 2.652 122 T HA -0.294 4.056 4.350 0.000 0.000 0.267 122 T C 1.953 176.631 174.700 -0.036 0.000 1.039 122 T CA 2.069 64.179 62.100 0.017 0.000 1.153 122 T CB -0.273 68.721 68.868 0.211 0.000 0.863 122 T HN 0.445 nan 8.240 nan 0.000 0.428 123 K N 0.453 120.753 120.400 -0.168 0.000 2.044 123 K HA -0.252 4.068 4.320 0.000 0.000 0.210 123 K C 2.493 179.012 176.600 -0.135 0.000 1.049 123 K CA 1.700 57.867 56.287 -0.201 0.000 0.927 123 K CB -0.119 32.078 32.500 -0.505 0.000 0.713 123 K HN 0.134 nan 8.250 nan 0.000 0.443 124 Q N 0.139 119.847 119.800 -0.153 0.000 2.119 124 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 124 Q C 1.844 177.801 176.000 -0.071 0.000 0.972 124 Q CA 1.295 57.035 55.803 -0.105 0.000 0.847 124 Q CB 0.099 28.772 28.738 -0.107 0.000 0.903 124 Q HN 0.195 nan 8.270 nan 0.000 0.433 125 V N 0.202 120.080 119.914 -0.060 0.000 2.427 125 V HA -0.216 3.904 4.120 0.000 0.000 0.248 125 V C 2.125 178.201 176.094 -0.030 0.000 1.051 125 V CA 1.335 63.610 62.300 -0.041 0.000 1.048 125 V CB -0.458 31.349 31.823 -0.026 0.000 0.666 125 V HN 0.354 nan 8.190 nan 0.000 0.456 126 L N -0.831 120.378 121.223 -0.024 0.000 2.046 126 L HA -0.135 4.205 4.340 0.000 0.000 0.208 126 L C 2.640 179.499 176.870 -0.018 0.000 1.077 126 L CA 1.363 56.195 54.840 -0.013 0.000 0.747 126 L CB -0.483 41.577 42.059 0.001 0.000 0.896 126 L HN 0.251 nan 8.230 nan 0.000 0.432 127 K N 0.013 120.398 120.400 -0.026 0.000 2.025 127 K HA 0.105 4.425 4.320 0.000 0.000 0.211 127 K C 2.051 178.634 176.600 -0.028 0.000 1.029 127 K CA 1.349 57.623 56.287 -0.023 0.000 0.948 127 K CB -0.829 31.656 32.500 -0.026 0.000 0.768 127 K HN 0.119 nan 8.250 nan 0.000 0.446 128 A N 0.702 123.499 122.820 -0.038 0.000 2.067 128 A HA 0.041 4.361 4.320 0.000 0.000 0.217 128 A C 2.125 179.681 177.584 -0.047 0.000 1.156 128 A CA 1.664 53.677 52.037 -0.041 0.000 0.683 128 A CB -0.762 18.209 19.000 -0.047 0.000 0.808 128 A HN 0.407 nan 8.150 nan 0.000 0.455 129 G N -1.570 107.201 108.800 -0.048 0.000 2.650 129 G HA2 0.318 4.279 3.960 0.000 0.000 0.214 129 G HA3 0.318 4.279 3.960 0.000 0.000 0.214 129 G C 1.179 176.057 174.900 -0.037 0.000 1.136 129 G CA 0.574 45.644 45.100 -0.050 0.000 0.789 129 G HN 1.607 nan 8.290 nan 0.000 0.536 130 G N -0.429 108.353 108.800 -0.030 0.000 2.141 130 G HA2 -0.336 3.624 3.960 0.000 0.000 0.242 130 G HA3 -0.336 3.624 3.960 0.000 0.000 0.242 130 G C 1.058 175.947 174.900 -0.018 0.000 0.982 130 G CA 0.718 45.804 45.100 -0.023 0.000 0.662 130 G HN 0.373 nan 8.290 nan 0.000 0.527 131 M N -0.271 119.319 119.600 -0.018 0.000 2.099 131 M HA 0.171 4.651 4.480 0.000 0.000 0.262 131 M C 2.609 178.901 176.300 -0.013 0.000 1.067 131 M CA 1.900 57.191 55.300 -0.015 0.000 1.124 131 M CB -0.186 32.406 32.600 -0.013 0.000 1.353 131 M HN 0.387 nan 8.290 nan 0.000 0.410 132 L N -0.187 121.030 121.223 -0.011 0.000 1.994 132 L HA -0.174 4.166 4.340 0.000 0.000 0.208 132 L C 0.891 177.756 176.870 -0.009 0.000 1.071 132 L CA 0.936 55.771 54.840 -0.008 0.000 0.745 132 L CB -0.501 41.555 42.059 -0.005 0.000 0.892 132 L HN 0.195 nan 8.230 nan 0.000 0.431 133 E N 0.296 120.490 120.200 -0.009 0.000 2.122 133 E HA 0.119 4.469 4.350 0.000 0.000 0.288 133 E C 0.361 176.955 176.600 -0.010 0.000 1.260 133 E CA 0.179 56.574 56.400 -0.008 0.000 1.344 133 E CB 0.616 30.311 29.700 -0.008 0.000 1.337 133 E HN 0.294 nan 8.360 nan 0.000 0.484 134 R N -0.754 119.740 120.500 -0.010 0.000 1.775 134 R HA -0.023 4.317 4.340 0.000 0.000 0.034 134 R C 0.807 177.101 176.300 -0.011 0.000 0.819 134 R CA 0.814 56.907 56.100 -0.011 0.000 3.377 134 R CB -0.359 29.934 30.300 -0.012 0.000 0.892 134 R HN 0.412 nan 8.270 nan 0.000 0.564 135 G N 1.591 110.383 108.800 -0.012 0.000 2.147 135 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 135 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 135 G C -0.076 174.815 174.900 -0.015 0.000 1.005 135 G CA 0.976 46.068 45.100 -0.012 0.000 0.713 135 G HN 0.741 nan 8.290 nan 0.000 0.515 136 T N -3.008 111.536 114.554 -0.016 0.000 2.864 136 T HA 1.019 5.369 4.350 0.000 0.000 0.289 136 T C 0.141 174.829 174.700 -0.020 0.000 1.082 136 T CA -0.030 62.059 62.100 -0.019 0.000 1.009 136 T CB 2.626 71.482 68.868 -0.020 0.000 1.234 136 T HN 2.223 nan 8.240 nan 0.000 0.526 137 G N 0.384 109.170 108.800 -0.024 0.000 2.329 137 G HA2 0.435 4.395 3.960 0.000 0.000 0.308 137 G HA3 0.435 4.395 3.960 0.000 0.000 0.308 137 G C -1.988 172.896 174.900 -0.027 0.000 1.587 137 G CA -1.132 43.955 45.100 -0.022 0.000 0.978 137 G HN 0.699 nan 8.290 nan 0.000 0.685 138 R N 0.437 120.922 120.500 -0.025 0.000 2.451 138 R HA 0.513 4.853 4.340 0.000 0.000 0.307 138 R C -0.580 175.713 176.300 -0.012 0.000 0.965 138 R CA -0.734 55.349 56.100 -0.028 0.000 0.865 138 R CB 1.502 31.778 30.300 -0.040 0.000 1.174 138 R HN 0.516 nan 8.270 nan 0.000 0.455 139 I N 3.113 123.680 120.570 -0.006 0.000 2.330 139 I HA 0.318 4.488 4.170 0.000 0.000 0.289 139 I C -0.143 175.986 176.117 0.019 0.000 1.001 139 I CA -0.918 60.392 61.300 0.016 0.000 1.193 139 I CB 1.835 39.855 38.000 0.033 0.000 1.345 139 I HN 0.053 nan 8.210 nan 0.000 0.461 140 V N 6.039 125.968 119.914 0.024 0.000 2.409 140 V HA 0.394 4.514 4.120 0.000 0.000 0.291 140 V C -0.318 175.801 176.094 0.041 0.000 1.020 140 V CA -0.792 61.524 62.300 0.026 0.000 0.848 140 V CB 1.519 33.351 31.823 0.015 0.000 0.990 140 V HN 0.614 nan 8.190 nan 0.000 0.430 141 N N 4.631 123.362 118.700 0.050 0.000 2.408 141 N HA 0.472 5.212 4.740 0.000 0.000 0.280 141 N C -0.702 174.828 175.510 0.033 0.000 1.002 141 N CA -0.593 52.490 53.050 0.056 0.000 0.907 141 N CB 2.085 40.629 38.487 0.095 0.000 1.161 141 N HN 0.416 nan 8.380 nan 0.000 0.488 142 I N 2.080 122.664 120.570 0.025 0.000 2.308 142 I HA 0.222 4.392 4.170 0.000 0.000 0.293 142 I C 1.147 177.266 176.117 0.003 0.000 1.078 142 I CA -0.306 61.005 61.300 0.017 0.000 1.292 142 I CB -0.297 37.716 38.000 0.022 0.000 1.423 142 I HN 0.477 nan 8.210 nan 0.000 0.493 143 A N 5.212 128.025 122.820 -0.011 0.000 3.563 143 A HA 0.781 5.101 4.320 0.000 0.000 0.195 143 A C 0.438 177.996 177.584 -0.044 0.000 1.891 143 A CA 0.037 52.044 52.037 -0.050 0.000 1.864 143 A CB 0.626 19.586 19.000 -0.067 0.000 1.323 143 A HN 0.611 nan 8.150 nan 0.000 0.390 144 S N -3.943 111.724 115.700 -0.055 0.000 2.683 144 S HA 0.325 4.795 4.470 0.000 0.000 0.278 144 S C 0.619 175.204 174.600 -0.026 0.000 1.059 144 S CA 0.597 58.798 58.200 0.003 0.000 0.847 144 S CB 0.095 63.312 63.200 0.028 0.000 1.078 144 S HN 1.381 nan 8.310 nan 0.000 0.456 145 T N 0.610 115.180 114.554 0.026 0.000 2.778 145 T HA -0.007 4.343 4.350 0.000 0.000 0.269 145 T C 1.969 176.678 174.700 0.015 0.000 1.050 145 T CA 1.848 63.952 62.100 0.007 0.000 1.137 145 T CB -1.128 67.775 68.868 0.059 0.000 0.860 145 T HN 1.102 nan 8.240 nan 0.000 0.468 146 G N 0.876 109.724 108.800 0.079 0.000 2.559 146 G HA2 0.180 4.140 3.960 0.000 0.000 0.216 146 G HA3 0.180 4.140 3.960 0.000 0.000 0.216 146 G C 1.458 176.359 174.900 0.002 0.000 1.126 146 G CA 0.354 45.526 45.100 0.120 0.000 0.778 146 G HN 0.666 nan 8.290 nan 0.000 0.543 147 G N -0.334 108.353 108.800 -0.190 0.000 2.920 147 G HA2 0.121 4.081 3.960 0.000 0.000 0.208 147 G HA3 0.121 4.081 3.960 0.000 0.000 0.208 147 G C 1.410 175.719 174.900 -0.985 0.000 1.159 147 G CA 0.372 45.197 45.100 -0.458 0.000 0.784 147 G HN 0.478 nan 8.290 nan 0.000 0.535 148 K N -1.158 118.902 120.400 -0.567 0.000 2.538 148 K HA 0.159 4.479 4.320 0.000 0.000 0.215 148 K C 0.580 177.271 176.600 0.151 0.000 1.345 148 K CA -0.006 56.091 56.287 -0.317 0.000 0.985 148 K CB 0.715 32.937 32.500 -0.465 0.000 1.116 148 K HN 0.499 nan 8.250 nan 0.000 0.582 149 Q N -0.695 119.234 119.800 0.215 0.000 2.495 149 Q HA 0.511 4.851 4.340 0.000 0.000 0.287 149 Q C -0.430 175.760 176.000 0.315 0.000 1.078 149 Q CA -1.270 54.710 55.803 0.295 0.000 0.793 149 Q CB 1.499 30.349 28.738 0.186 0.000 1.459 149 Q HN -0.004 nan 8.270 nan 0.000 0.422 150 G N 0.313 109.234 108.800 0.202 0.000 2.483 150 G HA2 0.440 4.400 3.960 0.000 0.000 0.248 150 G HA3 0.440 4.400 3.960 0.000 0.000 0.248 150 G C -0.653 174.329 174.900 0.136 0.000 1.248 150 G CA -0.453 44.731 45.100 0.140 0.000 0.838 150 G HN 0.347 nan 8.290 nan 0.000 0.566 151 V N 2.541 122.541 119.914 0.143 0.000 2.409 151 V HA 0.188 4.308 4.120 0.000 0.000 0.291 151 V C 0.382 176.531 176.094 0.092 0.000 1.020 151 V CA -0.845 61.534 62.300 0.131 0.000 0.848 151 V CB 1.556 33.492 31.823 0.187 0.000 0.990 151 V HN 0.579 nan 8.190 nan 0.000 0.430 152 V N 6.445 126.377 119.914 0.030 0.000 2.509 152 V HA 0.085 4.205 4.120 0.000 0.000 0.297 152 V C 1.075 177.150 176.094 -0.032 0.000 1.014 152 V CA 0.675 62.923 62.300 -0.087 0.000 1.127 152 V CB -0.836 30.869 31.823 -0.196 0.000 0.925 152 V HN 1.079 nan 8.190 nan 0.000 0.480 153 H N 1.872 120.993 119.070 0.085 0.000 3.109 153 H HA -0.190 4.366 4.556 0.000 0.000 0.245 153 H C 0.767 176.145 175.328 0.084 0.000 1.187 153 H CA 0.975 57.070 56.048 0.077 0.000 1.136 153 H CB -1.469 28.332 29.762 0.065 0.000 1.243 153 H HN 0.919 nan 8.280 nan 0.000 0.328 154 A N -0.553 122.390 122.820 0.205 0.000 2.806 154 A HA 0.754 5.074 4.320 0.000 0.000 0.266 154 A C 1.664 179.380 177.584 0.219 0.000 0.926 154 A CA 0.649 52.802 52.037 0.193 0.000 1.068 154 A CB 0.023 19.126 19.000 0.172 0.000 1.189 154 A HN 0.403 nan 8.150 nan 0.000 0.481 155 A N 1.798 124.748 122.820 0.217 0.000 1.883 155 A HA -0.012 4.308 4.320 0.000 0.000 0.217 155 A C 0.147 177.858 177.584 0.212 0.000 1.186 155 A CA 2.181 54.360 52.037 0.236 0.000 0.624 155 A CB -1.181 17.991 19.000 0.286 0.000 0.822 155 A HN 0.459 nan 8.150 nan 0.000 0.444 156 P HA -0.146 nan 4.420 nan 0.000 0.220 156 P C 1.319 178.504 177.300 -0.192 0.000 1.148 156 P CA 1.148 64.044 63.100 -0.339 0.000 0.803 156 P CB -0.179 31.344 31.700 -0.295 0.000 0.782 157 Y N 1.104 121.346 120.300 -0.096 0.000 2.153 157 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 157 Y C 2.569 178.477 175.900 0.013 0.000 1.127 157 Y CA 1.773 59.847 58.100 -0.044 0.000 1.131 157 Y CB -0.754 37.712 38.460 0.009 0.000 0.995 157 Y HN -0.144 nan 8.280 nan 0.000 0.505 158 S N 0.351 116.126 115.700 0.126 0.000 2.370 158 S HA -0.260 4.210 4.470 0.000 0.000 0.226 158 S C 2.233 176.892 174.600 0.098 0.000 1.033 158 S CA 1.250 59.533 58.200 0.139 0.000 1.011 158 S CB -0.878 62.419 63.200 0.162 0.000 0.852 158 S HN 0.623 nan 8.310 nan 0.000 0.457 159 A N 1.627 124.451 122.820 0.005 0.000 1.902 159 A HA -0.106 4.214 4.320 0.000 0.000 0.217 159 A C 2.378 179.932 177.584 -0.050 0.000 1.181 159 A CA 2.024 54.054 52.037 -0.012 0.000 0.623 159 A CB -0.915 18.102 19.000 0.028 0.000 0.818 159 A HN 0.634 nan 8.150 nan 0.000 0.443 160 S N -0.572 115.023 115.700 -0.175 0.000 2.406 160 S HA -0.090 4.380 4.470 0.000 0.000 0.228 160 S C 1.815 176.325 174.600 -0.151 0.000 1.020 160 S CA 1.153 59.241 58.200 -0.187 0.000 0.965 160 S CB -0.174 62.876 63.200 -0.250 0.000 0.798 160 S HN 0.426 nan 8.310 nan 0.000 0.488 161 K N 1.189 121.462 120.400 -0.211 0.000 2.103 161 K HA 0.036 4.356 4.320 0.000 0.000 0.204 161 K C 2.095 178.649 176.600 -0.076 0.000 1.052 161 K CA 1.235 57.400 56.287 -0.203 0.000 0.945 161 K CB -0.804 31.471 32.500 -0.375 0.000 0.722 161 K HN 0.642 nan 8.250 nan 0.000 0.443 162 H N -0.066 118.958 119.070 -0.075 0.000 2.353 162 H HA -0.080 4.476 4.556 0.000 0.000 0.300 162 H C 2.119 177.452 175.328 0.008 0.000 1.090 162 H CA 1.447 57.489 56.048 -0.009 0.000 1.327 162 H CB -0.049 29.726 29.762 0.023 0.000 1.383 162 H HN 0.331 nan 8.280 nan 0.000 0.508 163 G N 0.540 109.411 108.800 0.118 0.000 2.469 163 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 163 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 163 G C 1.922 176.878 174.900 0.093 0.000 1.136 163 G CA 1.085 46.234 45.100 0.082 0.000 0.759 163 G HN 0.242 nan 8.290 nan 0.000 0.562 164 V N 0.284 120.227 119.914 0.049 0.000 2.358 164 V HA -0.151 3.969 4.120 0.000 0.000 0.246 164 V C 3.012 179.182 176.094 0.126 0.000 1.047 164 V CA 1.389 63.739 62.300 0.084 0.000 1.035 164 V CB -0.189 31.637 31.823 0.005 0.000 0.658 164 V HN 0.260 nan 8.190 nan 0.000 0.452 165 V N 0.879 120.824 119.914 0.051 0.000 2.295 165 V HA -0.196 3.924 4.120 0.000 0.000 0.246 165 V C 2.651 178.786 176.094 0.069 0.000 1.049 165 V CA 2.298 64.615 62.300 0.030 0.000 1.024 165 V CB -1.397 30.399 31.823 -0.045 0.000 0.648 165 V HN 0.607 nan 8.190 nan 0.000 0.447 166 G N -1.050 107.808 108.800 0.097 0.000 2.422 166 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 166 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 166 G C 1.562 176.532 174.900 0.117 0.000 1.146 166 G CA 0.993 46.153 45.100 0.100 0.000 0.769 166 G HN 0.484 nan 8.290 nan 0.000 0.547 167 F N 2.181 122.143 119.950 0.020 0.000 2.134 167 F HA -0.080 4.447 4.527 0.000 0.000 0.299 167 F C 2.823 178.641 175.800 0.031 0.000 1.097 167 F CA 2.081 60.098 58.000 0.028 0.000 1.264 167 F CB -0.570 38.455 39.000 0.041 0.000 1.001 167 F HN 0.105 nan 8.300 nan 0.000 0.479 168 T N 0.736 115.321 114.554 0.051 0.000 2.720 168 T HA -0.218 4.132 4.350 0.000 0.000 0.268 168 T C 1.909 176.546 174.700 -0.106 0.000 1.037 168 T CA 1.978 64.048 62.100 -0.049 0.000 1.144 168 T CB -0.251 68.644 68.868 0.046 0.000 0.864 168 T HN 0.271 nan 8.240 nan 0.000 0.444 169 K N 1.084 121.451 120.400 -0.055 0.000 2.057 169 K HA 0.103 4.423 4.320 0.000 0.000 0.206 169 K C 2.703 179.252 176.600 -0.085 0.000 1.050 169 K CA 1.126 57.383 56.287 -0.049 0.000 0.935 169 K CB -0.264 32.232 32.500 -0.008 0.000 0.715 169 K HN 0.266 nan 8.250 nan 0.000 0.439 170 A N 1.591 124.344 122.820 -0.111 0.000 1.898 170 A HA -0.118 4.202 4.320 0.000 0.000 0.216 170 A C 2.096 179.572 177.584 -0.181 0.000 1.181 170 A CA 1.057 53.023 52.037 -0.118 0.000 0.620 170 A CB -0.561 18.384 19.000 -0.092 0.000 0.819 170 A HN 0.222 nan 8.150 nan 0.000 0.442 171 L N -0.728 120.291 121.223 -0.340 0.000 2.109 171 L HA -0.079 4.261 4.340 0.000 0.000 0.207 171 L C 2.573 179.328 176.870 -0.192 0.000 1.086 171 L CA 1.498 56.133 54.840 -0.342 0.000 0.760 171 L CB -0.810 40.884 42.059 -0.609 0.000 0.910 171 L HN 0.481 nan 8.230 nan 0.000 0.437 172 G N -0.017 108.685 108.800 -0.163 0.000 2.418 172 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 172 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 172 G C 1.590 176.448 174.900 -0.069 0.000 1.158 172 G CA 0.581 45.624 45.100 -0.095 0.000 0.771 172 G HN 0.316 nan 8.290 nan 0.000 0.545 173 L N 0.239 121.422 121.223 -0.067 0.000 2.046 173 L HA -0.069 4.271 4.340 0.000 0.000 0.208 173 L C 2.803 179.647 176.870 -0.043 0.000 1.077 173 L CA 1.658 56.471 54.840 -0.045 0.000 0.747 173 L CB -0.416 41.622 42.059 -0.036 0.000 0.896 173 L HN 0.403 nan 8.230 nan 0.000 0.432 174 E N 0.789 120.956 120.200 -0.056 0.000 2.153 174 E HA -0.210 4.140 4.350 0.000 0.000 0.194 174 E C 1.944 178.522 176.600 -0.036 0.000 0.988 174 E CA 1.081 57.455 56.400 -0.043 0.000 0.811 174 E CB 0.025 29.696 29.700 -0.049 0.000 0.746 174 E HN 0.519 nan 8.360 nan 0.000 0.466 175 L N 0.223 121.418 121.223 -0.045 0.000 2.628 175 L HA 0.256 4.596 4.340 0.000 0.000 0.229 175 L C 2.185 179.037 176.870 -0.030 0.000 1.137 175 L CA 0.169 54.988 54.840 -0.035 0.000 0.909 175 L CB 0.132 42.166 42.059 -0.041 0.000 1.137 175 L HN 0.154 nan 8.230 nan 0.000 0.470 176 A N 0.468 123.271 122.820 -0.029 0.000 2.024 176 A HA -0.153 4.167 4.320 0.000 0.000 0.220 176 A C 2.246 179.819 177.584 -0.019 0.000 1.164 176 A CA 1.235 53.258 52.037 -0.024 0.000 0.643 176 A CB -0.222 18.765 19.000 -0.021 0.000 0.806 176 A HN 0.291 nan 8.150 nan 0.000 0.451 177 R N 0.127 120.617 120.500 -0.016 0.000 2.276 177 R HA 0.018 4.358 4.340 0.000 0.000 0.196 177 R C 1.235 177.527 176.300 -0.013 0.000 0.961 177 R CA 0.947 57.040 56.100 -0.013 0.000 1.024 177 R CB -1.027 29.267 30.300 -0.010 0.000 0.940 177 R HN 0.726 nan 8.270 nan 0.000 0.480 178 T N -2.580 111.965 114.554 -0.015 0.000 2.753 178 T HA 0.234 4.584 4.350 0.000 0.000 0.309 178 T C 1.267 175.957 174.700 -0.017 0.000 1.043 178 T CA -0.070 62.021 62.100 -0.015 0.000 0.964 178 T CB 1.158 70.016 68.868 -0.016 0.000 1.206 178 T HN 0.140 nan 8.240 nan 0.000 0.528 179 G N -0.225 108.564 108.800 -0.018 0.000 3.518 179 G HA2 0.422 4.382 3.960 0.000 0.000 0.273 179 G HA3 0.422 4.382 3.960 0.000 0.000 0.273 179 G C 0.123 175.008 174.900 -0.025 0.000 1.199 179 G CA -0.516 44.572 45.100 -0.021 0.000 0.899 179 G HN 0.711 nan 8.290 nan 0.000 0.533 180 I N 1.958 122.513 120.570 -0.024 0.000 2.336 180 I HA 0.318 4.488 4.170 0.000 0.000 0.292 180 I C 0.536 176.634 176.117 -0.031 0.000 0.991 180 I CA -0.612 60.672 61.300 -0.027 0.000 1.227 180 I CB 1.911 39.897 38.000 -0.023 0.000 1.366 180 I HN 0.053 nan 8.210 nan 0.000 0.466 181 T N 3.198 117.731 114.554 -0.035 0.000 2.925 181 T HA 0.745 5.095 4.350 0.000 0.000 0.285 181 T C -0.539 174.140 174.700 -0.034 0.000 1.021 181 T CA -0.700 61.377 62.100 -0.038 0.000 1.042 181 T CB 1.905 70.747 68.868 -0.044 0.000 1.037 181 T HN 0.239 nan 8.240 nan 0.000 0.481 182 V N 2.748 122.640 119.914 -0.036 0.000 2.482 182 V HA 0.543 4.663 4.120 0.000 0.000 0.295 182 V C -0.712 175.369 176.094 -0.021 0.000 1.026 182 V CA -0.878 61.404 62.300 -0.030 0.000 0.856 182 V CB 1.059 32.842 31.823 -0.066 0.000 1.001 182 V HN 1.040 nan 8.190 nan 0.000 0.424 183 N N 1.765 120.463 118.700 -0.004 0.000 2.405 183 N HA 0.898 5.638 4.740 0.000 0.000 0.285 183 N C -0.792 174.730 175.510 0.019 0.000 1.262 183 N CA -0.582 52.470 53.050 0.005 0.000 0.773 183 N CB 2.217 40.708 38.487 0.006 0.000 1.490 183 N HN 0.859 nan 8.380 nan 0.000 0.486 184 A N 0.355 123.185 122.820 0.017 0.000 2.355 184 A HA 0.735 5.055 4.320 0.000 0.000 0.324 184 A C -1.051 176.539 177.584 0.009 0.000 1.117 184 A CA -0.551 51.496 52.037 0.016 0.000 0.785 184 A CB 0.969 19.973 19.000 0.008 0.000 1.254 184 A HN 0.382 nan 8.150 nan 0.000 0.453 185 V N 0.616 120.536 119.914 0.011 0.000 2.513 185 V HA 0.323 4.443 4.120 0.000 0.000 0.299 185 V C -0.516 175.575 176.094 -0.004 0.000 1.035 185 V CA -0.448 61.858 62.300 0.010 0.000 0.889 185 V CB 1.363 33.200 31.823 0.023 0.000 0.988 185 V HN 0.954 nan 8.190 nan 0.000 0.440 186 C N 6.950 126.240 119.300 -0.017 0.000 2.248 186 C HA 0.434 4.894 4.460 0.000 0.000 0.320 186 C C -2.338 172.655 174.990 0.004 0.000 1.065 186 C CA -1.517 57.487 59.018 -0.024 0.000 1.558 186 C CB -0.239 27.457 27.740 -0.073 0.000 1.787 186 C HN 0.624 nan 8.230 nan 0.000 0.426 187 P HA 0.321 nan 4.420 nan 0.000 0.274 187 P C 0.514 177.864 177.300 0.083 0.000 1.231 187 P CA 0.519 63.649 63.100 0.050 0.000 0.790 187 P CB 0.867 32.597 31.700 0.050 0.000 0.951 188 G N 0.934 109.798 108.800 0.105 0.000 3.137 188 G HA2 0.194 4.154 3.960 0.000 0.000 0.163 188 G HA3 0.194 4.154 3.960 0.000 0.000 0.163 188 G C -0.975 174.074 174.900 0.249 0.000 1.602 188 G CA -0.230 44.968 45.100 0.163 0.000 1.067 188 G HN 0.434 nan 8.290 nan 0.000 0.568 189 F N 1.829 121.850 119.950 0.118 0.000 2.464 189 F HA 0.511 5.038 4.527 0.000 0.000 0.353 189 F C -0.052 175.902 175.800 0.256 0.000 1.191 189 F CA -1.243 56.868 58.000 0.185 0.000 1.147 189 F CB 0.165 39.265 39.000 0.166 0.000 1.294 189 F HN -0.021 nan 8.300 nan 0.000 0.583 190 V N 5.873 125.738 119.914 -0.080 0.000 2.472 190 V HA 0.167 4.287 4.120 0.000 0.000 0.290 190 V C 0.259 175.969 176.094 -0.640 0.000 1.037 190 V CA -1.105 61.059 62.300 -0.228 0.000 0.908 190 V CB 1.599 33.355 31.823 -0.112 0.000 0.985 190 V HN 0.593 nan 8.190 nan 0.000 0.454 191 E N 3.627 123.250 120.200 -0.962 0.000 1.939 191 E HA 0.232 4.582 4.350 0.000 0.000 0.259 191 E C 0.008 176.221 176.600 -0.644 0.000 1.259 191 E CA -0.005 55.529 56.400 -1.443 0.000 0.971 191 E CB 0.093 29.032 29.700 -1.268 0.000 1.055 191 E HN 0.945 nan 8.360 nan 0.000 0.420 192 T N 0.536 114.808 114.554 -0.470 0.000 2.812 192 T HA 0.353 4.703 4.350 0.000 0.000 0.294 192 T C -2.237 172.369 174.700 -0.157 0.000 1.159 192 T CA -1.617 60.340 62.100 -0.239 0.000 1.008 192 T CB 1.422 70.199 68.868 -0.153 0.000 1.289 192 T HN -0.043 nan 8.240 nan 0.000 0.514 193 P HA -0.067 nan 4.420 nan 0.000 0.218 193 P C 1.757 179.053 177.300 -0.007 0.000 1.148 193 P CA 0.996 64.073 63.100 -0.040 0.000 0.822 193 P CB -0.042 31.641 31.700 -0.029 0.000 0.784 194 M N -0.786 118.807 119.600 -0.010 0.000 2.080 194 M HA -0.187 4.293 4.480 0.000 0.000 0.260 194 M C 1.900 178.243 176.300 0.072 0.000 1.068 194 M CA 2.294 57.605 55.300 0.019 0.000 1.109 194 M CB -0.415 32.191 32.600 0.011 0.000 1.342 194 M HN -0.087 nan 8.290 nan 0.000 0.405 195 A N 0.073 122.931 122.820 0.062 0.000 1.898 195 A HA 0.019 4.339 4.320 0.000 0.000 0.216 195 A C 2.309 180.055 177.584 0.270 0.000 1.181 195 A CA 1.648 53.810 52.037 0.207 0.000 0.620 195 A CB -1.187 17.791 19.000 -0.037 0.000 0.819 195 A HN 0.651 nan 8.150 nan 0.000 0.442 196 A N 0.401 123.302 122.820 0.136 0.000 1.917 196 A HA -0.186 4.134 4.320 0.000 0.000 0.219 196 A C 2.550 180.233 177.584 0.164 0.000 1.182 196 A CA 2.698 54.827 52.037 0.154 0.000 0.633 196 A CB -0.979 18.057 19.000 0.060 0.000 0.819 196 A HN 1.054 nan 8.150 nan 0.000 0.448 197 S N -0.829 114.950 115.700 0.132 0.000 2.414 197 S HA -0.062 4.408 4.470 0.000 0.000 0.227 197 S C 1.769 176.484 174.600 0.192 0.000 1.022 197 S CA 1.194 59.473 58.200 0.131 0.000 0.958 197 S CB -0.697 62.550 63.200 0.080 0.000 0.797 197 S HN 0.249 nan 8.310 nan 0.000 0.493 198 V N 3.011 123.059 119.914 0.224 0.000 2.295 198 V HA -0.175 3.945 4.120 0.000 0.000 0.246 198 V C 2.938 179.233 176.094 0.335 0.000 1.049 198 V CA 2.270 64.751 62.300 0.302 0.000 1.024 198 V CB -0.976 31.020 31.823 0.290 0.000 0.648 198 V HN 0.635 nan 8.190 nan 0.000 0.447 199 R N -0.032 120.657 120.500 0.316 0.000 2.105 199 R HA -0.202 4.138 4.340 0.000 0.000 0.239 199 R C 2.234 178.682 176.300 0.248 0.000 1.135 199 R CA 1.841 58.098 56.100 0.262 0.000 0.967 199 R CB -0.264 30.223 30.300 0.311 0.000 0.861 199 R HN 0.534 nan 8.270 nan 0.000 0.442 200 E N -0.088 120.249 120.200 0.230 0.000 2.047 200 E HA -0.231 4.119 4.350 0.000 0.000 0.191 200 E C 1.862 178.590 176.600 0.214 0.000 0.987 200 E CA 1.650 58.166 56.400 0.193 0.000 0.799 200 E CB -0.305 29.487 29.700 0.153 0.000 0.752 200 E HN 0.580 nan 8.360 nan 0.000 0.449 201 H N -0.165 118.993 119.070 0.148 0.000 2.319 201 H HA -0.216 4.340 4.556 0.000 0.000 0.299 201 H C 2.043 177.468 175.328 0.162 0.000 1.092 201 H CA 2.156 58.276 56.048 0.119 0.000 1.302 201 H CB -0.714 29.103 29.762 0.091 0.000 1.373 201 H HN 0.163 nan 8.280 nan 0.000 0.497 202 Y N 0.708 120.860 120.300 -0.248 0.000 2.165 202 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 202 Y C 3.036 178.957 175.900 0.036 0.000 1.155 202 Y CA 1.927 59.935 58.100 -0.153 0.000 1.164 202 Y CB -0.955 37.525 38.460 0.033 0.000 0.978 202 Y HN 0.397 nan 8.280 nan 0.000 0.513 203 S N -0.533 115.383 115.700 0.360 0.000 2.382 203 S HA -0.166 4.304 4.470 0.000 0.000 0.228 203 S C 1.616 176.311 174.600 0.159 0.000 1.027 203 S CA 1.827 60.195 58.200 0.281 0.000 0.991 203 S CB -0.359 62.964 63.200 0.204 0.000 0.823 203 S HN 0.592 nan 8.310 nan 0.000 0.469 204 D N 0.678 121.130 120.400 0.087 0.000 2.149 204 D HA 0.117 4.757 4.640 0.000 0.000 0.206 204 D C 1.476 177.748 176.300 -0.048 0.000 0.967 204 D CA 0.645 54.667 54.000 0.036 0.000 0.848 204 D CB -0.372 40.458 40.800 0.049 0.000 0.998 204 D HN 0.363 nan 8.370 nan 0.000 0.474 205 I N -0.064 120.401 120.570 -0.174 0.000 3.550 205 I HA -0.010 4.160 4.170 0.000 0.000 0.295 205 I C 0.084 175.829 176.117 -0.620 0.000 1.291 205 I CA 0.451 61.529 61.300 -0.370 0.000 1.298 205 I CB -0.052 37.692 38.000 -0.427 0.000 1.026 205 I HN -0.016 nan 8.210 nan 0.000 0.491 206 W N -0.441 120.724 121.300 -0.225 0.000 3.686 206 W HA 0.266 4.926 4.660 0.000 0.000 0.353 206 W C 1.376 177.849 176.519 -0.077 0.000 1.210 206 W CA -0.635 56.597 57.345 -0.189 0.000 0.925 206 W CB 0.274 29.561 29.460 -0.289 0.000 1.801 206 W HN -0.122 nan 8.180 nan 0.000 0.624 207 E N 0.239 120.623 120.200 0.306 0.000 2.481 207 E HA 0.128 4.478 4.350 0.000 0.000 0.198 207 E C 0.064 176.743 176.600 0.131 0.000 1.027 207 E CA 0.303 56.802 56.400 0.165 0.000 0.900 207 E CB 0.006 29.790 29.700 0.139 0.000 0.993 207 E HN 0.154 nan 8.360 nan 0.000 0.482 208 V N 0.752 120.763 119.914 0.162 0.000 3.177 208 V HA 0.376 4.496 4.120 0.000 0.000 0.319 208 V C 0.614 176.782 176.094 0.123 0.000 1.125 208 V CA -0.882 61.495 62.300 0.128 0.000 1.029 208 V CB 1.430 33.327 31.823 0.123 0.000 1.119 208 V HN 0.255 nan 8.190 nan 0.000 0.452 209 S N -0.504 115.253 115.700 0.096 0.000 2.608 209 S HA 0.097 4.567 4.470 0.000 0.000 0.261 209 S C 1.051 175.714 174.600 0.105 0.000 1.314 209 S CA 0.369 58.621 58.200 0.087 0.000 0.992 209 S CB 0.668 63.907 63.200 0.064 0.000 0.935 209 S HN 0.762 nan 8.310 nan 0.000 0.564 210 T N 0.504 115.115 114.554 0.095 0.000 2.788 210 T HA -0.093 4.257 4.350 0.000 0.000 0.268 210 T C 1.669 176.437 174.700 0.114 0.000 1.044 210 T CA 1.518 63.682 62.100 0.106 0.000 1.139 210 T CB -0.442 68.476 68.868 0.083 0.000 0.867 210 T HN 0.738 nan 8.240 nan 0.000 0.454 211 E N 0.269 120.524 120.200 0.092 0.000 2.150 211 E HA -0.130 4.220 4.350 0.000 0.000 0.193 211 E C 2.211 178.889 176.600 0.131 0.000 0.985 211 E CA 0.731 57.198 56.400 0.112 0.000 0.814 211 E CB 0.095 29.837 29.700 0.069 0.000 0.752 211 E HN 0.345 nan 8.360 nan 0.000 0.466 212 E N -0.066 120.185 120.200 0.085 0.000 2.112 212 E HA -0.071 4.279 4.350 0.000 0.000 0.190 212 E C 1.856 178.461 176.600 0.008 0.000 0.979 212 E CA 0.687 57.115 56.400 0.047 0.000 0.814 212 E CB 0.037 29.765 29.700 0.046 0.000 0.762 212 E HN 0.230 nan 8.360 nan 0.000 0.460 213 A N 0.625 123.468 122.820 0.038 0.000 1.902 213 A HA -0.186 4.134 4.320 0.000 0.000 0.217 213 A C 2.103 179.565 177.584 -0.205 0.000 1.181 213 A CA 1.234 53.201 52.037 -0.117 0.000 0.623 213 A CB -0.904 18.119 19.000 0.038 0.000 0.818 213 A HN 0.344 nan 8.150 nan 0.000 0.443 214 F N 1.094 120.951 119.950 -0.156 0.000 2.075 214 F HA -0.225 4.302 4.527 0.000 0.000 0.297 214 F C 1.789 177.482 175.800 -0.178 0.000 1.113 214 F CA 2.130 60.038 58.000 -0.153 0.000 1.218 214 F CB -0.089 38.855 39.000 -0.093 0.000 0.984 214 F HN 0.227 nan 8.300 nan 0.000 0.472 215 D N -0.020 120.258 120.400 -0.204 0.000 2.218 215 D HA -0.132 4.508 4.640 0.000 0.000 0.204 215 D C 2.262 178.375 176.300 -0.311 0.000 0.976 215 D CA 1.007 54.842 54.000 -0.274 0.000 0.853 215 D CB -0.268 40.482 40.800 -0.083 0.000 0.939 215 D HN 0.400 nan 8.370 nan 0.000 0.481 216 R N -0.182 120.138 120.500 -0.301 0.000 2.140 216 R HA 0.155 4.495 4.340 0.000 0.000 0.213 216 R C 2.444 178.514 176.300 -0.383 0.000 1.059 216 R CA 0.166 56.090 56.100 -0.294 0.000 1.000 216 R CB -0.038 30.127 30.300 -0.225 0.000 0.910 216 R HN 0.241 nan 8.270 nan 0.000 0.455 217 I N 1.138 121.389 120.570 -0.532 0.000 2.163 217 I HA -0.247 3.923 4.170 0.000 0.000 0.240 217 I C 2.519 178.311 176.117 -0.541 0.000 1.081 217 I CA 1.837 62.776 61.300 -0.601 0.000 1.353 217 I CB -0.549 36.978 38.000 -0.788 0.000 1.054 217 I HN 0.223 nan 8.210 nan 0.000 0.407 218 T N -0.810 113.380 114.554 -0.607 0.000 2.977 218 T HA -0.050 4.300 4.350 0.000 0.000 0.271 218 T C 1.807 176.320 174.700 -0.311 0.000 1.105 218 T CA 0.873 62.680 62.100 -0.489 0.000 1.116 218 T CB -0.404 68.018 68.868 -0.743 0.000 0.878 218 T HN 0.345 nan 8.240 nan 0.000 0.509 219 A N 1.199 123.843 122.820 -0.293 0.000 2.119 219 A HA 0.132 4.452 4.320 0.000 0.000 0.217 219 A C 2.428 179.919 177.584 -0.155 0.000 1.153 219 A CA 0.362 52.283 52.037 -0.194 0.000 0.692 219 A CB -0.370 18.526 19.000 -0.174 0.000 0.799 219 A HN 0.242 nan 8.150 nan 0.000 0.458 220 R N -0.481 119.911 120.500 -0.180 0.000 2.240 220 R HA 0.104 4.444 4.340 0.000 0.000 0.203 220 R C -0.086 176.157 176.300 -0.096 0.000 1.011 220 R CA 0.292 56.313 56.100 -0.132 0.000 1.007 220 R CB -0.396 29.814 30.300 -0.150 0.000 0.911 220 R HN 0.321 nan 8.270 nan 0.000 0.468 221 V N 2.873 122.727 119.914 -0.101 0.000 2.406 221 V HA 0.127 4.247 4.120 0.000 0.000 0.272 221 V C -1.493 174.582 176.094 -0.032 0.000 1.043 221 V CA -1.326 60.949 62.300 -0.041 0.000 0.915 221 V CB 1.619 33.441 31.823 -0.000 0.000 0.988 221 V HN 0.003 nan 8.190 nan 0.000 0.466 222 P HA -0.185 nan 4.420 nan 0.000 0.216 222 P C 1.615 178.910 177.300 -0.007 0.000 1.153 222 P CA 1.421 64.514 63.100 -0.012 0.000 0.858 222 P CB 0.058 31.758 31.700 -0.001 0.000 0.789 223 I N -4.961 115.613 120.570 0.006 0.000 3.001 223 I HA 0.156 4.326 4.170 0.000 0.000 0.268 223 I C 1.305 177.423 176.117 0.002 0.000 1.267 223 I CA 1.015 62.322 61.300 0.011 0.000 1.472 223 I CB -1.200 36.817 38.000 0.028 0.000 1.089 223 I HN 0.087 nan 8.210 nan 0.000 0.468 224 G N 2.470 111.258 108.800 -0.020 0.000 2.147 224 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 224 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 224 G C 0.190 175.056 174.900 -0.056 0.000 1.005 224 G CA 0.385 45.451 45.100 -0.057 0.000 0.713 224 G HN 0.914 nan 8.290 nan 0.000 0.515 225 R N -2.650 117.848 120.500 -0.003 0.000 2.712 225 R HA 0.598 4.938 4.340 0.000 0.000 0.272 225 R C -0.617 175.784 176.300 0.168 0.000 1.032 225 R CA -1.306 54.833 56.100 0.065 0.000 0.874 225 R CB 0.633 31.004 30.300 0.118 0.000 1.256 225 R HN 0.060 nan 8.270 nan 0.000 0.468 226 Y N 0.727 121.144 120.300 0.194 0.000 2.683 226 Y HA 0.078 4.628 4.550 0.000 0.000 0.340 226 Y C 0.780 176.700 175.900 0.035 0.000 1.245 226 Y CA -0.090 58.054 58.100 0.073 0.000 1.485 226 Y CB 0.689 39.145 38.460 -0.007 0.000 1.328 226 Y HN 0.286 nan 8.280 nan 0.000 0.603 227 V N 4.833 124.874 119.914 0.213 0.000 2.715 227 V HA 0.048 4.168 4.120 0.000 0.000 0.299 227 V C 0.141 176.243 176.094 0.013 0.000 1.054 227 V CA -0.774 61.584 62.300 0.097 0.000 1.077 227 V CB 0.885 32.754 31.823 0.078 0.000 0.972 227 V HN 0.562 nan 8.190 nan 0.000 0.484 228 Q N 5.219 125.019 119.800 0.000 0.000 2.235 228 Q HA 0.297 4.637 4.340 0.000 0.000 0.250 228 Q C -1.672 174.294 176.000 -0.056 0.000 0.909 228 Q CA -2.329 53.445 55.803 -0.049 0.000 0.910 228 Q CB 1.302 30.028 28.738 -0.021 0.000 1.223 228 Q HN 0.374 nan 8.270 nan 0.000 0.432 229 P HA -0.176 nan 4.420 nan 0.000 0.218 229 P C 1.060 178.340 177.300 -0.034 0.000 1.146 229 P CA 1.488 64.550 63.100 -0.063 0.000 0.813 229 P CB 0.278 31.930 31.700 -0.079 0.000 0.778 230 S N -0.979 114.704 115.700 -0.030 0.000 2.453 230 S HA -0.085 4.385 4.470 0.000 0.000 0.231 230 S C 1.805 176.402 174.600 -0.004 0.000 1.005 230 S CA 0.684 58.875 58.200 -0.015 0.000 0.949 230 S CB -0.898 62.293 63.200 -0.015 0.000 0.774 230 S HN 0.222 nan 8.310 nan 0.000 0.510 231 E N 1.034 121.232 120.200 -0.003 0.000 2.107 231 E HA -0.034 4.316 4.350 0.000 0.000 0.191 231 E C 2.039 178.645 176.600 0.010 0.000 0.982 231 E CA 1.076 57.480 56.400 0.006 0.000 0.809 231 E CB -0.290 29.416 29.700 0.010 0.000 0.756 231 E HN 0.401 nan 8.360 nan 0.000 0.459 232 V N 1.522 121.439 119.914 0.005 0.000 2.295 232 V HA -0.258 3.862 4.120 0.000 0.000 0.246 232 V C 2.365 178.470 176.094 0.017 0.000 1.049 232 V CA 1.876 64.183 62.300 0.012 0.000 1.024 232 V CB -0.727 31.099 31.823 0.005 0.000 0.648 232 V HN 0.305 nan 8.190 nan 0.000 0.447 233 A N -0.070 122.756 122.820 0.010 0.000 1.972 233 A HA -0.244 4.077 4.320 0.000 0.000 0.219 233 A C 2.180 179.779 177.584 0.026 0.000 1.169 233 A CA 1.960 54.005 52.037 0.014 0.000 0.635 233 A CB -0.463 18.539 19.000 0.003 0.000 0.810 233 A HN 0.576 nan 8.150 nan 0.000 0.446 234 E N -0.335 119.882 120.200 0.028 0.000 2.106 234 E HA -0.192 4.158 4.350 0.000 0.000 0.192 234 E C 1.884 178.530 176.600 0.075 0.000 0.984 234 E CA 1.677 58.102 56.400 0.042 0.000 0.806 234 E CB -0.340 29.376 29.700 0.027 0.000 0.750 234 E HN 0.607 nan 8.360 nan 0.000 0.458 235 M N -0.699 118.943 119.600 0.070 0.000 2.175 235 M HA -0.062 4.418 4.480 0.000 0.000 0.264 235 M C 1.650 178.032 176.300 0.137 0.000 1.063 235 M CA 1.296 56.665 55.300 0.116 0.000 1.119 235 M CB -0.080 32.566 32.600 0.076 0.000 1.377 235 M HN 0.042 nan 8.290 nan 0.000 0.415 236 V N 1.121 121.079 119.914 0.074 0.000 2.343 236 V HA -0.209 3.911 4.120 0.000 0.000 0.247 236 V C 2.768 178.881 176.094 0.032 0.000 1.051 236 V CA 1.815 64.142 62.300 0.044 0.000 1.036 236 V CB -1.835 30.003 31.823 0.025 0.000 0.654 236 V HN 0.682 nan 8.190 nan 0.000 0.451 237 A N -0.484 122.363 122.820 0.046 0.000 1.908 237 A HA -0.285 4.035 4.320 0.000 0.000 0.218 237 A C 2.183 179.794 177.584 0.043 0.000 1.181 237 A CA 2.209 54.267 52.037 0.035 0.000 0.627 237 A CB -0.791 18.235 19.000 0.043 0.000 0.818 237 A HN 0.704 nan 8.150 nan 0.000 0.445 238 Y N 0.471 120.768 120.300 -0.004 0.000 2.181 238 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 238 Y C 1.790 177.688 175.900 -0.004 0.000 1.146 238 Y CA 1.815 59.913 58.100 -0.004 0.000 1.164 238 Y CB -0.395 38.063 38.460 -0.003 0.000 0.982 238 Y HN 0.181 nan 8.280 nan 0.000 0.515 239 L N 0.534 121.562 121.223 -0.325 0.000 2.275 239 L HA -0.129 4.211 4.340 0.000 0.000 0.215 239 L C 2.289 179.003 176.870 -0.260 0.000 1.119 239 L CA 1.442 56.056 54.840 -0.377 0.000 0.790 239 L CB -0.549 41.442 42.059 -0.113 0.000 0.919 239 L HN 0.500 nan 8.230 nan 0.000 0.443 240 I N -3.171 117.298 120.570 -0.169 0.000 3.419 240 I HA 0.240 4.410 4.170 0.000 0.000 0.286 240 I C 1.408 177.454 176.117 -0.118 0.000 1.268 240 I CA -0.108 61.124 61.300 -0.113 0.000 1.414 240 I CB -0.676 37.287 38.000 -0.062 0.000 1.074 240 I HN -0.040 nan 8.210 nan 0.000 0.457 241 G N 2.302 111.009 108.800 -0.155 0.000 2.664 241 G HA2 0.268 4.228 3.960 0.000 0.000 0.242 241 G HA3 0.268 4.228 3.960 0.000 0.000 0.242 241 G C -1.576 173.249 174.900 -0.126 0.000 1.225 241 G CA -0.543 44.484 45.100 -0.121 0.000 0.849 241 G HN 0.163 nan 8.290 nan 0.000 0.581 242 P HA 0.018 nan 4.420 nan 0.000 0.221 242 P C 1.731 178.998 177.300 -0.056 0.000 1.155 242 P CA 1.099 64.164 63.100 -0.059 0.000 0.812 242 P CB 0.129 31.809 31.700 -0.034 0.000 0.801 243 G N 0.213 108.985 108.800 -0.045 0.000 2.708 243 G HA2 0.001 3.961 3.960 0.000 0.000 0.210 243 G HA3 0.001 3.961 3.960 0.000 0.000 0.210 243 G C 1.300 176.172 174.900 -0.048 0.000 1.141 243 G CA 0.605 45.696 45.100 -0.015 0.000 0.788 243 G HN 0.405 nan 8.290 nan 0.000 0.531 244 A N -0.042 122.678 122.820 -0.167 0.000 2.430 244 A HA 0.704 5.024 4.320 0.000 0.000 0.243 244 A C 2.248 179.749 177.584 -0.140 0.000 1.254 244 A CA 0.973 52.859 52.037 -0.252 0.000 0.914 244 A CB 0.019 18.640 19.000 -0.630 0.000 0.998 244 A HN 0.433 nan 8.150 nan 0.000 0.515 245 A N 0.019 122.786 122.820 -0.088 0.000 2.076 245 A HA 0.137 4.457 4.320 0.000 0.000 0.220 245 A C 2.116 179.679 177.584 -0.035 0.000 1.160 245 A CA 1.685 53.688 52.037 -0.057 0.000 0.653 245 A CB -0.454 18.521 19.000 -0.041 0.000 0.801 245 A HN 1.069 nan 8.150 nan 0.000 0.455 246 A N -0.877 121.931 122.820 -0.020 0.000 2.238 246 A HA 0.402 4.722 4.320 0.000 0.000 0.208 246 A C 0.595 178.181 177.584 0.004 0.000 1.177 246 A CA 0.363 52.399 52.037 -0.002 0.000 0.804 246 A CB -0.166 18.842 19.000 0.013 0.000 0.823 246 A HN 0.266 nan 8.150 nan 0.000 0.482 247 V N 0.813 120.724 119.914 -0.004 0.000 2.318 247 V HA 0.514 4.634 4.120 0.000 0.000 0.271 247 V C 0.079 176.168 176.094 -0.010 0.000 1.030 247 V CA 0.053 62.360 62.300 0.012 0.000 0.844 247 V CB 0.673 32.516 31.823 0.034 0.000 1.015 247 V HN 0.319 nan 8.190 nan 0.000 0.460 248 T N 3.385 117.937 114.554 -0.004 0.000 2.894 248 T HA 0.598 4.948 4.350 0.000 0.000 0.309 248 T C 0.259 174.952 174.700 -0.011 0.000 1.208 248 T CA 0.556 62.647 62.100 -0.015 0.000 1.016 248 T CB 1.565 70.418 68.868 -0.024 0.000 1.192 248 T HN 1.831 nan 8.240 nan 0.000 0.491 249 A N 2.355 125.162 122.820 -0.021 0.000 2.832 249 A HA -0.108 4.212 4.320 0.000 0.000 0.280 249 A C 0.208 177.789 177.584 -0.005 0.000 1.464 249 A CA 1.089 53.113 52.037 -0.022 0.000 0.804 249 A CB -1.914 17.070 19.000 -0.026 0.000 1.020 249 A HN 0.665 nan 8.150 nan 0.000 0.563 250 Q N -1.081 118.721 119.800 0.003 0.000 2.248 250 Q HA 0.752 5.092 4.340 0.000 0.000 0.263 250 Q C -0.095 175.907 176.000 0.004 0.000 1.007 250 Q CA 0.218 56.028 55.803 0.011 0.000 0.877 250 Q CB 1.897 30.650 28.738 0.025 0.000 1.315 250 Q HN 1.254 nan 8.270 nan 0.000 0.454 251 A N 2.252 125.068 122.820 -0.007 0.000 2.323 251 A HA 0.587 4.907 4.320 0.000 0.000 0.305 251 A C -1.027 176.535 177.584 -0.038 0.000 1.275 251 A CA -0.511 51.508 52.037 -0.029 0.000 0.804 251 A CB 0.182 19.144 19.000 -0.064 0.000 1.152 251 A HN 0.464 nan 8.150 nan 0.000 0.487 252 L N 2.603 123.818 121.223 -0.014 0.000 2.309 252 L HA 0.409 4.749 4.340 0.000 0.000 0.282 252 L C -0.167 176.690 176.870 -0.021 0.000 1.036 252 L CA -0.355 54.481 54.840 -0.007 0.000 0.806 252 L CB 1.174 43.254 42.059 0.034 0.000 1.220 252 L HN 0.559 nan 8.230 nan 0.000 0.429 253 N N 1.969 120.649 118.700 -0.033 0.000 2.456 253 N HA 0.464 5.204 4.740 0.000 0.000 0.288 253 N C -0.875 174.629 175.510 -0.009 0.000 1.059 253 N CA -0.394 52.636 53.050 -0.033 0.000 0.946 253 N CB 2.194 40.651 38.487 -0.051 0.000 1.150 253 N HN 0.250 nan 8.380 nan 0.000 0.479 254 V N 1.135 121.052 119.914 0.005 0.000 2.315 254 V HA 0.198 4.318 4.120 0.000 0.000 0.265 254 V C 0.522 176.636 176.094 0.033 0.000 1.019 254 V CA -0.719 61.591 62.300 0.017 0.000 0.824 254 V CB -0.071 31.764 31.823 0.021 0.000 1.072 254 V HN 0.971 nan 8.190 nan 0.000 0.448 255 C N -0.944 118.378 119.300 0.036 0.000 3.911 255 C HA 0.632 5.092 4.460 0.000 0.000 0.318 255 C C 1.490 176.519 174.990 0.065 0.000 1.643 255 C CA -0.112 58.940 59.018 0.057 0.000 1.845 255 C CB -0.114 27.648 27.740 0.037 0.000 2.981 255 C HN 1.313 nan 8.230 nan 0.000 0.656 256 G N 0.985 109.816 108.800 0.052 0.000 2.198 256 G HA2 0.279 4.239 3.960 0.000 0.000 0.257 256 G HA3 0.279 4.239 3.960 0.000 0.000 0.257 256 G C 1.275 176.197 174.900 0.036 0.000 1.042 256 G CA 0.890 46.020 45.100 0.051 0.000 0.791 256 G HN 2.292 nan 8.290 nan 0.000 0.502 257 G N -1.955 106.861 108.800 0.027 0.000 2.205 257 G HA2 -0.230 3.730 3.960 0.000 0.000 0.261 257 G HA3 -0.230 3.730 3.960 0.000 0.000 0.261 257 G C 1.225 176.139 174.900 0.024 0.000 0.980 257 G CA 0.726 45.838 45.100 0.021 0.000 0.632 257 G HN 1.241 nan 8.290 nan 0.000 0.533 258 L N 1.237 122.478 121.223 0.030 0.000 2.042 258 L HA 0.231 4.571 4.340 0.000 0.000 0.210 258 L C 2.134 179.024 176.870 0.034 0.000 1.076 258 L CA 2.142 57.001 54.840 0.032 0.000 0.749 258 L CB -1.074 41.012 42.059 0.046 0.000 0.893 258 L HN 0.539 nan 8.230 nan 0.000 0.432 259 G N -0.981 107.833 108.800 0.023 0.000 2.389 259 G HA2 0.338 4.298 3.960 0.000 0.000 0.317 259 G HA3 0.338 4.298 3.960 0.000 0.000 0.317 259 G C 0.424 175.348 174.900 0.040 0.000 1.137 259 G CA -0.133 44.975 45.100 0.014 0.000 0.870 259 G HN 0.376 nan 8.290 nan 0.000 0.496 260 N N -0.179 118.582 118.700 0.102 0.000 2.177 260 N HA 0.126 4.866 4.740 0.000 0.000 0.218 260 N C -0.301 175.361 175.510 0.254 0.000 1.182 260 N CA -0.223 52.913 53.050 0.144 0.000 0.882 260 N CB 0.396 38.961 38.487 0.131 0.000 1.052 260 N HN 0.669 nan 8.380 nan 0.000 0.519 261 Y N 0.000 120.308 120.300 0.014 0.000 2.660 261 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 261 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 261 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758