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 1gk8_1_G DATA FIRST_RESID 9 DATA SEQUENCE AGAGFKAGVK DYRLTYYTPD YVVRDTDILA AFRMTPQPGV PPEECGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTSLD RYKGRCYDIE PVPGEDNQYI AYVAYXIDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPPAYVKTF VGXPHGIQVE DATA SEQUENCE RDKLNKYGRG LLGCTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFVAEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKAL RMSGGDHLHS GTVVGKLEGE REVTLGFVDL MRDDYVEKDR DATA SEQUENCE SRGIYFTQDW XSMPGVMPVA SGGIHVWHMP ALVEIFGDDA CLQFGGGTLG DATA SEQUENCE HPWGNAPGAA ANRVALEACT QARNEGRDLA REGGDVIRSA cKWSPELAAA DATA SEQUENCE cEVWKEIKFE FDTIDKL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.587 177.584 0.006 0.000 1.274 9 A CA 0.000 52.039 52.037 0.004 0.000 0.836 9 A CB 0.000 19.000 19.000 0.000 0.000 0.831 10 G N 0.591 109.397 108.800 0.011 0.000 2.521 10 G HA2 0.779 4.740 3.960 0.003 0.000 0.323 10 G HA3 0.779 4.740 3.960 0.003 0.000 0.323 10 G C 0.503 175.414 174.900 0.018 0.000 1.211 10 G CA -0.060 45.048 45.100 0.013 0.000 0.979 10 G HN 2.049 nan 8.290 nan 0.000 0.490 11 A N -0.633 122.199 122.820 0.020 0.000 2.573 11 A HA 0.503 4.824 4.320 0.003 0.000 0.250 11 A C 0.982 178.594 177.584 0.047 0.000 1.049 11 A CA 0.804 52.858 52.037 0.028 0.000 0.767 11 A CB -0.436 18.580 19.000 0.027 0.000 0.965 11 A HN 1.357 nan 8.150 nan 0.000 0.514 12 G N 0.631 109.461 108.800 0.051 0.000 2.552 12 G HA2 0.523 4.485 3.960 0.003 0.000 0.324 12 G HA3 0.523 4.485 3.960 0.003 0.000 0.324 12 G C -0.468 174.520 174.900 0.147 0.000 1.217 12 G CA -0.784 44.368 45.100 0.086 0.000 0.989 12 G HN 0.788 nan 8.290 nan 0.000 0.490 13 F N 0.780 120.751 119.950 0.035 0.000 2.543 13 F HA 0.392 4.921 4.527 0.003 0.000 0.375 13 F C 0.536 176.352 175.800 0.027 0.000 1.075 13 F CA -0.579 57.453 58.000 0.054 0.000 1.225 13 F CB 0.784 39.843 39.000 0.098 0.000 1.099 13 F HN 0.214 nan 8.300 nan 0.000 0.561 14 K N 6.596 126.771 120.400 -0.375 0.000 2.473 14 K HA 0.619 4.941 4.320 0.003 0.000 0.246 14 K C -0.686 175.523 176.600 -0.652 0.000 1.011 14 K CA -0.681 55.321 56.287 -0.475 0.000 0.984 14 K CB 0.705 33.094 32.500 -0.185 0.000 1.250 14 K HN 0.816 nan 8.250 nan 0.000 0.454 15 A N 2.632 124.881 122.820 -0.951 0.000 2.483 15 A HA 0.568 4.890 4.320 0.003 0.000 0.238 15 A C 0.530 177.967 177.584 -0.243 0.000 1.070 15 A CA 0.918 52.624 52.037 -0.551 0.000 0.770 15 A CB 0.034 18.804 19.000 -0.382 0.000 1.008 15 A HN 1.013 nan 8.150 nan 0.000 0.497 16 G N -0.691 108.020 108.800 -0.148 0.000 2.381 16 G HA2 0.316 4.277 3.960 0.003 0.000 0.672 16 G HA3 0.316 4.277 3.960 0.003 0.000 0.672 16 G C -0.864 173.965 174.900 -0.118 0.000 1.324 16 G CA -0.458 44.576 45.100 -0.110 0.000 0.975 16 G HN 1.422 nan 8.290 nan 0.000 0.593 17 V N 1.453 121.323 119.914 -0.074 0.000 2.607 17 V HA 0.676 4.797 4.120 0.003 0.000 0.289 17 V C 0.700 176.758 176.094 -0.060 0.000 1.053 17 V CA 0.662 62.923 62.300 -0.065 0.000 0.996 17 V CB 1.255 33.106 31.823 0.047 0.000 0.995 17 V HN 1.087 nan 8.190 nan 0.000 0.476 18 K N 1.749 122.097 120.400 -0.088 0.000 2.495 18 K HA 0.561 4.882 4.320 0.003 0.000 0.268 18 K C -1.427 175.114 176.600 -0.099 0.000 1.008 18 K CA -1.075 55.172 56.287 -0.066 0.000 0.882 18 K CB 1.690 34.163 32.500 -0.045 0.000 1.443 18 K HN 0.389 nan 8.250 nan 0.000 0.447 19 D N 1.047 121.420 120.400 -0.045 0.000 2.443 19 D HA -0.016 4.626 4.640 0.003 0.000 0.239 19 D C 0.629 176.938 176.300 0.015 0.000 1.136 19 D CA 0.310 54.298 54.000 -0.020 0.000 0.879 19 D CB 0.262 41.081 40.800 0.031 0.000 1.195 19 D HN 0.460 nan 8.370 nan 0.000 0.443 20 Y N 1.056 121.411 120.300 0.091 0.000 2.274 20 Y HA -0.196 4.356 4.550 0.003 0.000 0.290 20 Y C 2.512 178.526 175.900 0.189 0.000 1.145 20 Y CA 1.080 59.272 58.100 0.153 0.000 1.203 20 Y CB -0.270 38.218 38.460 0.046 0.000 0.984 20 Y HN 0.457 nan 8.280 nan 0.000 0.533 21 R N 0.549 121.203 120.500 0.257 0.000 2.152 21 R HA -0.144 4.197 4.340 0.003 0.000 0.232 21 R C 1.689 178.106 176.300 0.195 0.000 1.117 21 R CA 1.589 57.817 56.100 0.214 0.000 0.981 21 R CB -1.076 29.283 30.300 0.099 0.000 0.870 21 R HN 0.359 nan 8.270 nan 0.000 0.451 22 L N 0.855 122.157 121.223 0.132 0.000 2.127 22 L HA -0.111 4.231 4.340 0.003 0.000 0.211 22 L C 1.662 178.546 176.870 0.023 0.000 1.089 22 L CA 1.703 56.586 54.840 0.072 0.000 0.757 22 L CB -0.213 41.870 42.059 0.040 0.000 0.899 22 L HN 0.332 nan 8.230 nan 0.000 0.434 23 T N -3.295 111.264 114.554 0.008 0.000 2.999 23 T HA 0.050 4.402 4.350 0.003 0.000 0.247 23 T C 0.920 175.400 174.700 -0.367 0.000 1.012 23 T CA 0.302 62.258 62.100 -0.241 0.000 1.048 23 T CB 0.162 68.770 68.868 -0.434 0.000 1.020 23 T HN 0.133 nan 8.240 nan 0.000 0.478 24 Y N -0.412 119.931 120.300 0.071 0.000 2.481 24 Y HA 0.416 4.968 4.550 0.002 0.000 0.247 24 Y C -0.054 175.894 175.900 0.080 0.000 1.151 24 Y CA -1.236 56.886 58.100 0.037 0.000 1.238 24 Y CB 0.528 39.006 38.460 0.030 0.000 1.179 24 Y HN 0.164 nan 8.280 nan 0.000 0.524 25 Y N 2.325 122.675 120.300 0.083 0.000 2.434 25 Y HA 0.421 4.973 4.550 0.003 0.000 0.341 25 Y C -0.000 175.920 175.900 0.033 0.000 0.965 25 Y CA -1.388 56.740 58.100 0.047 0.000 1.205 25 Y CB 0.599 39.080 38.460 0.035 0.000 1.121 25 Y HN 0.038 nan 8.280 nan 0.000 0.507 26 T N 5.578 119.942 114.554 -0.318 0.000 3.317 26 T HA 0.289 4.641 4.350 0.003 0.000 0.361 26 T C -2.408 172.151 174.700 -0.234 0.000 1.499 26 T CA -1.800 60.147 62.100 -0.254 0.000 1.529 26 T CB 1.138 69.935 68.868 -0.119 0.000 0.997 26 T HN 0.459 nan 8.240 nan 0.000 0.624 27 P HA 0.082 nan 4.420 nan 0.000 0.233 27 P C 0.304 177.578 177.300 -0.043 0.000 1.167 27 P CA 0.589 63.539 63.100 -0.249 0.000 0.770 27 P CB 0.282 31.768 31.700 -0.356 0.000 0.837 28 D N -1.559 118.819 120.400 -0.037 0.000 2.340 28 D HA -0.001 4.641 4.640 0.003 0.000 0.217 28 D C 0.299 176.622 176.300 0.038 0.000 1.081 28 D CA -0.285 53.715 54.000 0.000 0.000 0.842 28 D CB -0.280 40.509 40.800 -0.018 0.000 0.934 28 D HN 0.179 nan 8.370 nan 0.000 0.511 29 Y N 1.859 122.124 120.300 -0.059 0.000 2.526 29 Y HA 0.075 4.627 4.550 0.002 0.000 0.330 29 Y C -0.099 175.732 175.900 -0.114 0.000 1.156 29 Y CA -0.278 57.773 58.100 -0.081 0.000 1.419 29 Y CB 0.635 39.049 38.460 -0.076 0.000 1.250 29 Y HN -0.331 nan 8.280 nan 0.000 0.540 30 V N 8.570 128.050 119.914 -0.723 0.000 2.353 30 V HA 0.166 4.287 4.120 0.003 0.000 0.264 30 V C -0.204 175.217 176.094 -1.121 0.000 1.049 30 V CA -0.781 61.111 62.300 -0.680 0.000 0.896 30 V CB 0.296 31.877 31.823 -0.403 0.000 1.025 30 V HN 0.723 nan 8.190 nan 0.000 0.475 31 V N 4.053 123.465 119.914 -0.838 0.000 2.763 31 V HA 0.317 4.439 4.120 0.003 0.000 0.306 31 V C 0.512 176.371 176.094 -0.392 0.000 1.059 31 V CA -0.429 61.489 62.300 -0.637 0.000 1.138 31 V CB -0.044 31.491 31.823 -0.480 0.000 0.940 31 V HN 0.826 nan 8.190 nan 0.000 0.489 32 R N 2.758 123.120 120.500 -0.230 0.000 2.500 32 R HA 0.333 4.675 4.340 0.003 0.000 0.275 32 R C 0.237 176.488 176.300 -0.082 0.000 1.051 32 R CA -0.598 55.427 56.100 -0.124 0.000 1.088 32 R CB 0.710 30.984 30.300 -0.043 0.000 1.063 32 R HN 0.757 nan 8.270 nan 0.000 0.511 33 D N 0.381 120.744 120.400 -0.061 0.000 2.371 33 D HA -0.081 4.560 4.640 0.003 0.000 0.221 33 D C 1.316 177.602 176.300 -0.024 0.000 0.986 33 D CA 1.210 55.184 54.000 -0.043 0.000 0.899 33 D CB 0.182 40.965 40.800 -0.029 0.000 0.902 33 D HN 0.623 nan 8.370 nan 0.000 0.530 34 T N -2.680 111.870 114.554 -0.008 0.000 3.086 34 T HA 0.048 4.400 4.350 0.003 0.000 0.250 34 T C 0.476 175.188 174.700 0.020 0.000 1.074 34 T CA -0.524 61.585 62.100 0.016 0.000 0.988 34 T CB 0.356 69.246 68.868 0.036 0.000 0.988 34 T HN -0.242 nan 8.240 nan 0.000 0.530 35 D N 1.784 122.192 120.400 0.014 0.000 2.382 35 D HA 0.322 4.963 4.640 0.003 0.000 0.245 35 D C -0.130 176.167 176.300 -0.004 0.000 1.120 35 D CA -0.451 53.579 54.000 0.050 0.000 0.890 35 D CB 0.701 41.542 40.800 0.070 0.000 1.201 35 D HN 0.181 nan 8.370 nan 0.000 0.433 36 I N 2.170 122.762 120.570 0.036 0.000 2.416 36 I HA 0.119 4.290 4.170 0.003 0.000 0.288 36 I C 0.159 176.319 176.117 0.073 0.000 1.051 36 I CA -0.065 61.193 61.300 -0.069 0.000 1.375 36 I CB 0.400 38.212 38.000 -0.313 0.000 1.407 36 I HN 0.059 nan 8.210 nan 0.000 0.516 37 L N 6.011 127.147 121.223 -0.145 0.000 2.331 37 L HA 0.888 5.230 4.340 0.003 0.000 0.275 37 L C -0.039 176.744 176.870 -0.145 0.000 1.022 37 L CA -0.797 53.955 54.840 -0.147 0.000 0.812 37 L CB 1.564 43.289 42.059 -0.556 0.000 1.257 37 L HN 0.667 nan 8.230 nan 0.000 0.435 38 A N 1.823 124.752 122.820 0.183 0.000 2.386 38 A HA 0.874 5.196 4.320 0.003 0.000 0.311 38 A C -0.772 176.921 177.584 0.182 0.000 1.068 38 A CA -0.547 51.558 52.037 0.113 0.000 0.743 38 A CB 1.752 20.760 19.000 0.012 0.000 1.258 38 A HN 0.748 nan 8.150 nan 0.000 0.429 39 A N 1.741 124.536 122.820 -0.042 0.000 2.267 39 A HA 0.728 5.050 4.320 0.003 0.000 0.315 39 A C -1.200 176.052 177.584 -0.554 0.000 1.297 39 A CA -0.267 51.512 52.037 -0.430 0.000 0.865 39 A CB -0.152 18.427 19.000 -0.702 0.000 1.165 39 A HN 0.626 nan 8.150 nan 0.000 0.513 40 F N 1.552 121.300 119.950 -0.336 0.000 2.427 40 F HA 0.462 4.991 4.527 0.003 0.000 0.346 40 F C 0.913 176.565 175.800 -0.246 0.000 1.120 40 F CA -0.383 57.461 58.000 -0.260 0.000 1.033 40 F CB 1.691 40.552 39.000 -0.233 0.000 1.126 40 F HN 0.604 nan 8.300 nan 0.000 0.462 41 R N 5.467 125.955 120.500 -0.019 0.000 2.220 41 R HA 0.447 4.788 4.340 0.003 0.000 0.340 41 R C -1.103 175.209 176.300 0.019 0.000 1.076 41 R CA -0.125 55.972 56.100 -0.004 0.000 0.920 41 R CB 0.267 30.566 30.300 -0.002 0.000 1.062 41 R HN 0.733 nan 8.270 nan 0.000 0.469 42 M N 2.928 122.548 119.600 0.034 0.000 2.364 42 M HA 0.282 4.763 4.480 0.003 0.000 0.334 42 M C -0.513 175.837 176.300 0.083 0.000 1.107 42 M CA -0.635 54.674 55.300 0.015 0.000 0.988 42 M CB 2.453 35.040 32.600 -0.022 0.000 1.673 42 M HN 0.369 nan 8.290 nan 0.000 0.441 43 T N 3.175 117.765 114.554 0.060 0.000 2.963 43 T HA 0.421 4.772 4.350 0.003 0.000 0.343 43 T C -2.577 172.164 174.700 0.069 0.000 1.146 43 T CA -1.372 60.778 62.100 0.084 0.000 1.016 43 T CB 0.580 69.488 68.868 0.067 0.000 1.046 43 T HN 0.299 nan 8.240 nan 0.000 0.496 44 P HA 0.145 nan 4.420 nan 0.000 0.272 44 P C 0.125 177.452 177.300 0.044 0.000 1.223 44 P CA -0.577 62.547 63.100 0.041 0.000 0.784 44 P CB 0.559 32.273 31.700 0.023 0.000 0.923 45 Q N 2.576 122.394 119.800 0.028 0.000 2.421 45 Q HA 0.135 4.477 4.340 0.003 0.000 0.255 45 Q C -1.913 174.102 176.000 0.027 0.000 1.013 45 Q CA -1.325 54.495 55.803 0.028 0.000 0.895 45 Q CB -0.596 28.157 28.738 0.026 0.000 1.271 45 Q HN 0.359 nan 8.270 nan 0.000 0.460 46 P HA -0.059 nan 4.420 nan 0.000 0.262 46 P C 0.548 177.858 177.300 0.016 0.000 1.182 46 P CA 0.983 64.097 63.100 0.023 0.000 0.761 46 P CB 0.290 32.002 31.700 0.020 0.000 0.795 47 G N 1.543 110.350 108.800 0.012 0.000 2.195 47 G HA2 -0.196 3.766 3.960 0.003 0.000 0.246 47 G HA3 -0.196 3.766 3.960 0.003 0.000 0.246 47 G C -0.148 174.751 174.900 -0.002 0.000 0.984 47 G CA -0.051 45.053 45.100 0.006 0.000 0.633 47 G HN 0.552 nan 8.290 nan 0.000 0.525 48 V N 3.569 123.479 119.914 -0.006 0.000 2.313 48 V HA 0.475 4.597 4.120 0.003 0.000 0.278 48 V C -1.340 174.715 176.094 -0.065 0.000 1.017 48 V CA -1.474 60.812 62.300 -0.023 0.000 0.823 48 V CB 1.481 33.298 31.823 -0.009 0.000 1.010 48 V HN 0.253 nan 8.190 nan 0.000 0.443 49 P HA 0.196 nan 4.420 nan 0.000 0.272 49 P C -2.135 175.005 177.300 -0.266 0.000 1.230 49 P CA -1.442 61.559 63.100 -0.165 0.000 0.788 49 P CB 0.648 32.261 31.700 -0.145 0.000 0.949 50 P HA -0.185 nan 4.420 nan 0.000 0.216 50 P C 1.419 178.448 177.300 -0.450 0.000 1.150 50 P CA 1.678 64.419 63.100 -0.598 0.000 0.837 50 P CB -0.115 30.883 31.700 -1.171 0.000 0.786 51 E N 0.821 120.723 120.200 -0.496 0.000 2.110 51 E HA -0.226 4.126 4.350 0.003 0.000 0.193 51 E C 1.915 178.276 176.600 -0.398 0.000 0.988 51 E CA 1.318 57.305 56.400 -0.689 0.000 0.804 51 E CB -0.797 28.282 29.700 -1.035 0.000 0.745 51 E HN 0.212 nan 8.360 nan 0.000 0.458 52 E N 0.947 120.998 120.200 -0.247 0.000 2.072 52 E HA -0.058 4.294 4.350 0.003 0.000 0.190 52 E C 2.039 178.568 176.600 -0.119 0.000 0.982 52 E CA 1.250 57.589 56.400 -0.102 0.000 0.803 52 E CB -0.489 29.186 29.700 -0.040 0.000 0.755 52 E HN 0.300 nan 8.360 nan 0.000 0.453 53 C N -0.125 119.069 119.300 -0.176 0.000 2.432 53 C HA -0.024 4.438 4.460 0.003 0.000 0.277 53 C C 2.641 177.463 174.990 -0.280 0.000 1.249 53 C CA 1.196 60.088 59.018 -0.209 0.000 1.725 53 C CB -1.360 26.265 27.740 -0.192 0.000 2.028 53 C HN 0.690 nan 8.230 nan 0.000 0.477 54 G N 0.130 108.779 108.800 -0.251 0.000 2.418 54 G HA2 -0.072 3.890 3.960 0.003 0.000 0.217 54 G HA3 -0.072 3.890 3.960 0.003 0.000 0.217 54 G C 1.864 176.646 174.900 -0.197 0.000 1.158 54 G CA 1.088 46.055 45.100 -0.221 0.000 0.771 54 G HN 0.633 nan 8.290 nan 0.000 0.545 55 A N 1.070 123.815 122.820 -0.124 0.000 1.930 55 A HA 0.319 4.641 4.320 0.003 0.000 0.217 55 A C 2.803 180.201 177.584 -0.310 0.000 1.175 55 A CA 2.110 54.125 52.037 -0.036 0.000 0.627 55 A CB -0.703 18.381 19.000 0.140 0.000 0.815 55 A HN 0.746 nan 8.150 nan 0.000 0.443 56 A N -0.454 122.063 122.820 -0.505 0.000 1.902 56 A HA -0.009 4.313 4.320 0.003 0.000 0.217 56 A C 2.227 179.211 177.584 -1.001 0.000 1.181 56 A CA 1.785 53.151 52.037 -1.118 0.000 0.623 56 A CB -0.978 17.507 19.000 -0.857 0.000 0.818 56 A HN 0.378 nan 8.150 nan 0.000 0.443 57 V N -0.059 119.409 119.914 -0.743 0.000 2.287 57 V HA -0.285 3.837 4.120 0.003 0.000 0.248 57 V C 3.076 178.845 176.094 -0.542 0.000 1.053 57 V CA 2.089 63.950 62.300 -0.732 0.000 1.027 57 V CB -1.313 30.007 31.823 -0.839 0.000 0.646 57 V HN 0.629 nan 8.190 nan 0.000 0.447 58 A N -0.107 122.466 122.820 -0.412 0.000 1.877 58 A HA -0.141 4.181 4.320 0.003 0.000 0.216 58 A C 2.428 179.795 177.584 -0.362 0.000 1.186 58 A CA 2.296 54.171 52.037 -0.271 0.000 0.620 58 A CB -0.867 18.054 19.000 -0.131 0.000 0.822 58 A HN 0.584 nan 8.150 nan 0.000 0.443 59 A N -0.518 121.871 122.820 -0.719 0.000 1.877 59 A HA -0.131 4.191 4.320 0.003 0.000 0.216 59 A C 1.821 179.059 177.584 -0.577 0.000 1.186 59 A CA 1.538 52.872 52.037 -1.171 0.000 0.620 59 A CB -0.396 17.750 19.000 -1.424 0.000 0.822 59 A HN 0.489 nan 8.150 nan 0.000 0.443 60 E N 0.357 120.230 120.200 -0.546 0.000 2.502 60 E HA -0.009 4.342 4.350 0.003 0.000 0.194 60 E C 1.154 177.660 176.600 -0.156 0.000 1.062 60 E CA 0.767 56.984 56.400 -0.304 0.000 0.867 60 E CB -0.033 29.398 29.700 -0.448 0.000 0.888 60 E HN 0.710 nan 8.360 nan 0.000 0.510 61 S N -0.987 114.640 115.700 -0.121 0.000 2.568 61 S HA 0.136 4.607 4.470 0.003 0.000 0.232 61 S C 1.344 176.022 174.600 0.130 0.000 0.975 61 S CA 0.194 58.425 58.200 0.053 0.000 0.949 61 S CB 0.331 63.637 63.200 0.176 0.000 0.829 61 S HN 0.143 nan 8.310 nan 0.000 0.479 62 S N 1.406 117.137 115.700 0.052 0.000 4.567 62 S HA 0.172 4.643 4.470 0.003 0.000 0.167 62 S C 1.307 175.925 174.600 0.030 0.000 1.007 62 S CA 0.573 58.824 58.200 0.085 0.000 1.212 62 S CB -0.220 63.076 63.200 0.160 0.000 1.741 62 S HN 0.508 nan 8.310 nan 0.000 0.689 63 T N -1.007 113.577 114.554 0.049 0.000 2.969 63 T HA 0.485 4.837 4.350 0.003 0.000 0.258 63 T C 0.753 175.497 174.700 0.074 0.000 0.962 63 T CA 0.382 62.529 62.100 0.078 0.000 0.903 63 T CB 0.222 69.198 68.868 0.179 0.000 1.177 63 T HN 0.752 nan 8.240 nan 0.000 0.511 64 G N 0.353 109.152 108.800 -0.001 0.000 2.417 64 G HA2 0.570 4.531 3.960 0.003 0.000 0.334 64 G HA3 0.570 4.531 3.960 0.003 0.000 0.334 64 G C -0.834 174.116 174.900 0.085 0.000 1.150 64 G CA -0.286 44.840 45.100 0.043 0.000 0.923 64 G HN 0.232 nan 8.290 nan 0.000 0.485 65 T N -0.544 114.094 114.554 0.140 0.000 2.678 65 T HA 0.439 4.790 4.350 0.003 0.000 0.260 65 T C 0.746 175.590 174.700 0.240 0.000 0.932 65 T CA -0.523 61.711 62.100 0.224 0.000 1.043 65 T CB 0.757 69.712 68.868 0.146 0.000 1.413 65 T HN 0.671 nan 8.240 nan 0.000 0.568 66 W N 0.587 121.978 121.300 0.150 0.000 2.905 66 W HA 0.318 4.980 4.660 0.003 0.000 0.251 66 W C 0.274 176.764 176.519 -0.049 0.000 1.305 66 W CA 0.218 57.600 57.345 0.062 0.000 1.465 66 W CB -0.943 28.579 29.460 0.103 0.000 1.122 66 W HN 0.508 nan 8.180 nan 0.000 0.659 67 T N 1.006 115.089 114.554 -0.786 0.000 2.896 67 T HA 0.337 4.689 4.350 0.003 0.000 0.297 67 T C -0.478 173.988 174.700 -0.390 0.000 1.108 67 T CA -0.284 61.377 62.100 -0.731 0.000 1.004 67 T CB 1.923 69.966 68.868 -1.375 0.000 1.159 67 T HN -0.224 nan 8.240 nan 0.000 0.499 68 T N 2.691 117.131 114.554 -0.191 0.000 2.870 68 T HA 0.459 4.810 4.350 0.003 0.000 0.300 68 T C 0.212 174.976 174.700 0.107 0.000 0.989 68 T CA -0.370 61.725 62.100 -0.008 0.000 1.139 68 T CB 0.187 69.089 68.868 0.057 0.000 0.920 68 T HN 0.643 nan 8.240 nan 0.000 0.537 69 V N 2.812 122.749 119.914 0.039 0.000 2.667 69 V HA 0.510 4.632 4.120 0.003 0.000 0.308 69 V C 1.119 177.077 176.094 -0.227 0.000 1.048 69 V CA -1.137 61.103 62.300 -0.099 0.000 0.928 69 V CB 1.395 33.068 31.823 -0.249 0.000 1.004 69 V HN 1.051 nan 8.190 nan 0.000 0.444 70 W N 2.052 122.943 121.300 -0.682 0.000 2.467 70 W HA -0.052 4.610 4.660 0.003 0.000 0.275 70 W C 1.420 177.703 176.519 -0.392 0.000 1.239 70 W CA 1.213 57.973 57.345 -0.976 0.000 1.266 70 W CB -1.545 26.965 29.460 -1.582 0.000 1.112 70 W HN 0.739 nan 8.180 nan 0.000 0.576 71 T N -1.097 112.830 114.554 -1.044 0.000 3.007 71 T HA -0.185 4.166 4.350 0.003 0.000 0.270 71 T C 1.105 175.592 174.700 -0.354 0.000 1.107 71 T CA 1.454 63.007 62.100 -0.911 0.000 1.118 71 T CB -0.580 67.650 68.868 -1.064 0.000 0.889 71 T HN -0.100 nan 8.240 nan 0.000 0.506 72 D N 2.167 122.429 120.400 -0.230 0.000 2.158 72 D HA -0.069 4.573 4.640 0.003 0.000 0.197 72 D C 2.334 178.619 176.300 -0.024 0.000 0.995 72 D CA 1.480 55.428 54.000 -0.086 0.000 0.846 72 D CB -0.932 39.853 40.800 -0.025 0.000 0.941 72 D HN 0.603 nan 8.370 nan 0.000 0.456 73 G N 0.178 108.984 108.800 0.010 0.000 2.509 73 G HA2 -0.152 3.810 3.960 0.003 0.000 0.218 73 G HA3 -0.152 3.810 3.960 0.003 0.000 0.218 73 G C 1.620 176.554 174.900 0.057 0.000 1.124 73 G CA 0.092 45.228 45.100 0.060 0.000 0.776 73 G HN 0.286 nan 8.290 nan 0.000 0.547 74 L N -0.307 120.937 121.223 0.036 0.000 2.395 74 L HA 0.158 4.500 4.340 0.003 0.000 0.218 74 L C 1.708 178.595 176.870 0.028 0.000 1.130 74 L CA 0.468 55.331 54.840 0.038 0.000 0.826 74 L CB -0.046 42.025 42.059 0.020 0.000 0.941 74 L HN 0.209 nan 8.230 nan 0.000 0.451 75 T N -2.340 112.230 114.554 0.026 0.000 2.762 75 T HA 0.287 4.639 4.350 0.003 0.000 0.272 75 T C -0.398 174.358 174.700 0.094 0.000 0.982 75 T CA -0.471 61.673 62.100 0.073 0.000 1.013 75 T CB 1.941 70.843 68.868 0.056 0.000 1.309 75 T HN -0.124 nan 8.240 nan 0.000 0.572 76 S N 1.615 117.410 115.700 0.158 0.000 2.532 76 S HA 0.335 4.806 4.470 0.003 0.000 0.318 76 S C 0.896 175.560 174.600 0.107 0.000 1.083 76 S CA -0.716 57.532 58.200 0.079 0.000 1.131 76 S CB 0.255 63.455 63.200 0.000 0.000 0.973 76 S HN 0.586 nan 8.310 nan 0.000 0.468 77 L N 4.515 125.777 121.223 0.065 0.000 2.131 77 L HA 0.043 4.384 4.340 0.003 0.000 0.210 77 L C 1.553 178.413 176.870 -0.017 0.000 1.092 77 L CA 1.934 56.806 54.840 0.053 0.000 0.759 77 L CB -0.319 41.741 42.059 0.002 0.000 0.903 77 L HN 0.581 nan 8.230 nan 0.000 0.435 78 D N -0.989 119.373 120.400 -0.063 0.000 2.219 78 D HA -0.173 4.469 4.640 0.003 0.000 0.205 78 D C 2.237 178.455 176.300 -0.138 0.000 0.970 78 D CA 0.749 54.685 54.000 -0.106 0.000 0.851 78 D CB -0.052 40.694 40.800 -0.089 0.000 0.943 78 D HN 0.340 nan 8.370 nan 0.000 0.488 79 R N -0.649 119.731 120.500 -0.199 0.000 2.092 79 R HA -0.129 4.213 4.340 0.003 0.000 0.231 79 R C 1.303 177.323 176.300 -0.468 0.000 1.119 79 R CA 1.179 57.039 56.100 -0.400 0.000 0.970 79 R CB -0.002 29.902 30.300 -0.660 0.000 0.864 79 R HN 0.205 nan 8.270 nan 0.000 0.440 80 Y N 0.561 120.841 120.300 -0.033 0.000 2.498 80 Y HA 0.149 4.700 4.550 0.002 0.000 0.259 80 Y C 0.150 176.041 175.900 -0.016 0.000 1.086 80 Y CA -0.210 57.874 58.100 -0.026 0.000 1.287 80 Y CB 0.191 38.635 38.460 -0.026 0.000 1.146 80 Y HN -0.038 nan 8.280 nan 0.000 0.523 81 K N 1.224 121.681 120.400 0.094 0.000 2.436 81 K HA 0.306 4.628 4.320 0.003 0.000 0.275 81 K C 0.608 177.232 176.600 0.040 0.000 0.999 81 K CA 0.077 56.434 56.287 0.117 0.000 0.980 81 K CB 0.598 33.107 32.500 0.015 0.000 0.919 81 K HN 0.139 nan 8.250 nan 0.000 0.484 82 G N 2.646 111.503 108.800 0.095 0.000 2.491 82 G HA2 0.175 4.137 3.960 0.003 0.000 0.242 82 G HA3 0.175 4.137 3.960 0.003 0.000 0.242 82 G C -0.763 174.098 174.900 -0.065 0.000 1.266 82 G CA -0.836 44.194 45.100 -0.117 0.000 0.844 82 G HN 0.654 nan 8.290 nan 0.000 0.571 83 R N 0.658 121.041 120.500 -0.195 0.000 2.483 83 R HA 0.259 4.601 4.340 0.003 0.000 0.303 83 R C -0.920 175.399 176.300 0.032 0.000 0.987 83 R CA -0.640 55.392 56.100 -0.113 0.000 0.881 83 R CB 1.690 31.771 30.300 -0.364 0.000 1.177 83 R HN 0.530 nan 8.270 nan 0.000 0.451 84 C N 5.329 124.679 119.300 0.083 0.000 2.520 84 C HA 0.184 4.645 4.460 0.003 0.000 0.369 84 C C 1.061 176.153 174.990 0.170 0.000 1.244 84 C CA -0.387 58.710 59.018 0.132 0.000 1.677 84 C CB -1.201 26.638 27.740 0.166 0.000 2.324 84 C HN 0.983 nan 8.230 nan 0.000 0.557 85 Y N 2.093 122.475 120.300 0.138 0.000 2.444 85 Y HA 0.522 5.073 4.550 0.003 0.000 0.249 85 Y C 0.254 176.228 175.900 0.122 0.000 1.134 85 Y CA -0.394 57.761 58.100 0.091 0.000 1.261 85 Y CB 0.015 38.583 38.460 0.180 0.000 1.143 85 Y HN 0.521 nan 8.280 nan 0.000 0.523 86 D N 0.448 120.780 120.400 -0.114 0.000 2.706 86 D HA 0.475 5.116 4.640 0.003 0.000 0.225 86 D C -1.664 174.754 176.300 0.196 0.000 1.241 86 D CA -0.437 53.589 54.000 0.043 0.000 0.784 86 D CB 2.070 42.808 40.800 -0.103 0.000 1.521 86 D HN 0.161 nan 8.370 nan 0.000 0.461 87 I N 2.142 122.849 120.570 0.229 0.000 2.499 87 I HA 0.339 4.511 4.170 0.003 0.000 0.288 87 I C -0.549 175.704 176.117 0.228 0.000 1.048 87 I CA -0.721 60.706 61.300 0.212 0.000 1.062 87 I CB 2.051 40.107 38.000 0.094 0.000 1.238 87 I HN 0.249 nan 8.210 nan 0.000 0.426 88 E N 6.873 127.235 120.200 0.270 0.000 2.222 88 E HA 0.559 4.910 4.350 0.003 0.000 0.267 88 E C -2.847 173.889 176.600 0.227 0.000 0.884 88 E CA -2.322 54.216 56.400 0.230 0.000 0.764 88 E CB 1.944 31.776 29.700 0.220 0.000 1.169 88 E HN 0.147 nan 8.360 nan 0.000 0.413 89 P HA 0.017 nan 4.420 nan 0.000 0.271 89 P C -0.287 176.994 177.300 -0.033 0.000 1.218 89 P CA -0.415 62.699 63.100 0.022 0.000 0.780 89 P CB 0.796 32.507 31.700 0.019 0.000 0.901 90 V N 5.473 125.311 119.914 -0.127 0.000 2.432 90 V HA 0.181 4.302 4.120 0.003 0.000 0.271 90 V C -1.927 174.127 176.094 -0.068 0.000 1.046 90 V CA -1.702 60.558 62.300 -0.067 0.000 0.945 90 V CB 0.518 32.299 31.823 -0.070 0.000 0.992 90 V HN 0.522 nan 8.190 nan 0.000 0.471 91 P HA 0.209 nan 4.420 nan 0.000 0.263 91 P C 0.954 178.237 177.300 -0.029 0.000 1.195 91 P CA 1.265 64.348 63.100 -0.028 0.000 0.762 91 P CB 0.538 32.227 31.700 -0.017 0.000 0.799 92 G N 1.533 110.315 108.800 -0.030 0.000 2.175 92 G HA2 -0.172 3.790 3.960 0.003 0.000 0.244 92 G HA3 -0.172 3.790 3.960 0.003 0.000 0.244 92 G C -0.108 174.771 174.900 -0.034 0.000 0.982 92 G CA -0.317 44.769 45.100 -0.024 0.000 0.641 92 G HN 0.530 nan 8.290 nan 0.000 0.527 93 E N 0.146 120.310 120.200 -0.061 0.000 2.210 93 E HA 0.501 4.852 4.350 0.003 0.000 0.266 93 E C -0.379 176.146 176.600 -0.125 0.000 0.883 93 E CA -0.656 55.693 56.400 -0.085 0.000 0.761 93 E CB 1.611 31.247 29.700 -0.108 0.000 1.156 93 E HN 0.148 nan 8.360 nan 0.000 0.412 94 D N 0.797 121.139 120.400 -0.097 0.000 2.360 94 D HA -0.005 4.637 4.640 0.003 0.000 0.210 94 D C 0.552 176.779 176.300 -0.122 0.000 1.047 94 D CA 0.375 54.319 54.000 -0.094 0.000 0.854 94 D CB 0.323 41.101 40.800 -0.036 0.000 0.936 94 D HN 0.165 nan 8.370 nan 0.000 0.514 95 N N 0.147 118.761 118.700 -0.144 0.000 2.387 95 N HA 0.094 4.835 4.740 0.003 0.000 0.259 95 N C -1.206 174.213 175.510 -0.151 0.000 1.369 95 N CA -0.057 52.936 53.050 -0.095 0.000 0.867 95 N CB 0.426 38.927 38.487 0.023 0.000 1.341 95 N HN -0.070 nan 8.380 nan 0.000 0.495 96 Q N 0.317 119.908 119.800 -0.348 0.000 2.337 96 Q HA 0.405 4.747 4.340 0.003 0.000 0.266 96 Q C -1.377 174.308 176.000 -0.524 0.000 1.023 96 Q CA -0.672 54.978 55.803 -0.254 0.000 0.829 96 Q CB 2.120 30.789 28.738 -0.115 0.000 1.306 96 Q HN 0.221 nan 8.270 nan 0.000 0.449 97 Y N 0.827 121.123 120.300 -0.006 0.000 2.512 97 Y HA 0.417 4.969 4.550 0.003 0.000 0.348 97 Y C -0.347 175.540 175.900 -0.022 0.000 0.990 97 Y CA -1.173 56.923 58.100 -0.006 0.000 1.033 97 Y CB 1.439 39.886 38.460 -0.021 0.000 1.259 97 Y HN 0.424 nan 8.280 nan 0.000 0.461 98 I N 2.825 123.471 120.570 0.126 0.000 2.297 98 I HA 0.430 4.602 4.170 0.003 0.000 0.291 98 I C 0.178 176.254 176.117 -0.067 0.000 1.033 98 I CA -0.723 60.561 61.300 -0.028 0.000 1.253 98 I CB 0.357 38.324 38.000 -0.056 0.000 1.396 98 I HN 0.696 nan 8.210 nan 0.000 0.476 99 A N 7.468 130.223 122.820 -0.109 0.000 2.274 99 A HA 0.619 4.941 4.320 0.003 0.000 0.309 99 A C -1.149 176.325 177.584 -0.183 0.000 1.226 99 A CA -0.352 51.646 52.037 -0.065 0.000 0.853 99 A CB 0.265 19.243 19.000 -0.037 0.000 1.146 99 A HN 0.532 nan 8.150 nan 0.000 0.518 100 Y N 1.576 121.824 120.300 -0.086 0.000 2.328 100 Y HA 0.486 5.037 4.550 0.002 0.000 0.337 100 Y C 0.096 175.850 175.900 -0.243 0.000 1.008 100 Y CA -0.368 57.611 58.100 -0.200 0.000 1.129 100 Y CB 1.816 39.919 38.460 -0.595 0.000 1.185 100 Y HN 0.383 nan 8.280 nan 0.000 0.476 101 V N 3.099 123.145 119.914 0.220 0.000 2.540 101 V HA 0.788 4.909 4.120 0.003 0.000 0.302 101 V C -0.388 175.852 176.094 0.244 0.000 1.035 101 V CA -1.058 61.345 62.300 0.172 0.000 0.873 101 V CB 1.642 33.509 31.823 0.073 0.000 0.992 101 V HN 0.848 nan 8.190 nan 0.000 0.428 102 A N 4.371 127.294 122.820 0.172 0.000 2.304 102 A HA 0.894 5.216 4.320 0.003 0.000 0.323 102 A C -1.300 176.166 177.584 -0.197 0.000 1.195 102 A CA -0.320 51.765 52.037 0.080 0.000 0.826 102 A CB 0.606 19.678 19.000 0.121 0.000 1.184 102 A HN 0.731 nan 8.150 nan 0.000 0.496 106 D N 1.667 122.153 120.400 0.143 0.000 2.309 106 D HA -0.015 4.626 4.640 0.003 0.000 0.212 106 D C 2.038 178.371 176.300 0.055 0.000 0.968 106 D CA 1.154 55.238 54.000 0.140 0.000 0.882 106 D CB 0.049 40.988 40.800 0.231 0.000 0.918 106 D HN 0.432 nan 8.370 nan 0.000 0.503 107 L N -0.762 120.404 121.223 -0.096 0.000 2.376 107 L HA -0.005 4.336 4.340 0.003 0.000 0.219 107 L C 0.200 176.701 176.870 -0.615 0.000 1.133 107 L CA 0.391 54.978 54.840 -0.422 0.000 0.816 107 L CB -0.144 41.500 42.059 -0.692 0.000 0.933 107 L HN -0.095 nan 8.230 nan 0.000 0.449 108 F N -0.372 119.537 119.950 -0.068 0.000 2.450 108 F HA 0.295 4.823 4.527 0.002 0.000 0.332 108 F C 0.664 176.490 175.800 0.045 0.000 1.093 108 F CA -1.109 56.843 58.000 -0.080 0.000 1.003 108 F CB 1.014 39.771 39.000 -0.406 0.000 1.151 108 F HN -0.188 nan 8.300 nan 0.000 0.474 109 E N 1.893 122.249 120.200 0.260 0.000 2.324 109 E HA 0.104 4.456 4.350 0.003 0.000 0.271 109 E C -0.741 176.004 176.600 0.242 0.000 1.028 109 E CA -0.535 55.976 56.400 0.185 0.000 0.890 109 E CB 0.516 30.279 29.700 0.105 0.000 1.004 109 E HN 0.498 nan 8.360 nan 0.000 0.431 110 E N 2.597 122.881 120.200 0.140 0.000 2.529 110 E HA 0.122 4.474 4.350 0.003 0.000 0.259 110 E C 0.899 177.284 176.600 -0.359 0.000 0.966 110 E CA 1.359 57.736 56.400 -0.039 0.000 0.937 110 E CB 0.429 30.105 29.700 -0.040 0.000 0.923 110 E HN 0.808 nan 8.360 nan 0.000 0.468 111 G N 2.603 110.779 108.800 -1.040 0.000 2.155 111 G HA2 -0.327 3.635 3.960 0.003 0.000 0.257 111 G HA3 -0.327 3.635 3.960 0.003 0.000 0.257 111 G C 0.293 174.717 174.900 -0.793 0.000 0.983 111 G CA 0.448 44.691 45.100 -1.429 0.000 0.676 111 G HN 0.553 nan 8.290 nan 0.000 0.528 112 S N -0.487 114.997 115.700 -0.361 0.000 2.622 112 S HA 0.531 5.003 4.470 0.003 0.000 0.283 112 S C 1.503 176.242 174.600 0.230 0.000 1.197 112 S CA 0.119 58.337 58.200 0.030 0.000 1.146 112 S CB 1.223 64.457 63.200 0.057 0.000 1.007 112 S HN 0.570 nan 8.310 nan 0.000 0.478 113 V N 4.711 124.750 119.914 0.208 0.000 2.407 113 V HA -0.137 3.985 4.120 0.003 0.000 0.248 113 V C 2.605 178.574 176.094 -0.210 0.000 1.055 113 V CA 2.478 64.713 62.300 -0.108 0.000 1.049 113 V CB -1.086 30.381 31.823 -0.592 0.000 0.662 113 V HN 0.832 nan 8.190 nan 0.000 0.455 114 T N 0.145 114.639 114.554 -0.101 0.000 2.653 114 T HA -0.288 4.063 4.350 0.003 0.000 0.268 114 T C 1.926 176.694 174.700 0.114 0.000 1.035 114 T CA 2.088 64.201 62.100 0.022 0.000 1.154 114 T CB -0.514 68.408 68.868 0.090 0.000 0.862 114 T HN 0.587 nan 8.240 nan 0.000 0.441 115 N N 0.474 119.261 118.700 0.145 0.000 2.142 115 N HA -0.086 4.656 4.740 0.003 0.000 0.186 115 N C 2.132 177.802 175.510 0.267 0.000 1.023 115 N CA 1.260 54.419 53.050 0.182 0.000 0.852 115 N CB -0.239 38.359 38.487 0.185 0.000 0.998 115 N HN 0.403 nan 8.380 nan 0.000 0.424 116 M N -0.194 119.620 119.600 0.356 0.000 2.080 116 M HA -0.197 4.285 4.480 0.003 0.000 0.260 116 M C 1.584 178.080 176.300 0.327 0.000 1.068 116 M CA 1.647 57.187 55.300 0.400 0.000 1.109 116 M CB -0.200 32.567 32.600 0.278 0.000 1.342 116 M HN 0.039 nan 8.290 nan 0.000 0.405 117 F N 0.526 120.484 119.950 0.013 0.000 2.171 117 F HA -0.156 4.372 4.527 0.003 0.000 0.300 117 F C 2.544 178.373 175.800 0.048 0.000 1.090 117 F CA 1.742 59.745 58.000 0.005 0.000 1.293 117 F CB -1.365 37.620 39.000 -0.025 0.000 1.013 117 F HN 0.200 nan 8.300 nan 0.000 0.486 118 T N -1.061 113.636 114.554 0.239 0.000 2.720 118 T HA -0.175 4.177 4.350 0.003 0.000 0.268 118 T C 2.344 177.107 174.700 0.105 0.000 1.037 118 T CA 1.712 63.903 62.100 0.152 0.000 1.144 118 T CB -0.422 68.519 68.868 0.122 0.000 0.864 118 T HN 0.157 nan 8.240 nan 0.000 0.444 119 S N 0.931 116.680 115.700 0.081 0.000 2.338 119 S HA 0.065 4.537 4.470 0.003 0.000 0.218 119 S C 2.066 176.687 174.600 0.035 0.000 1.032 119 S CA 0.928 59.137 58.200 0.016 0.000 0.999 119 S CB -0.339 62.801 63.200 -0.100 0.000 0.905 119 S HN 0.408 nan 8.310 nan 0.000 0.439 120 I N 1.403 121.977 120.570 0.007 0.000 2.439 120 I HA -0.050 4.122 4.170 0.003 0.000 0.251 120 I C 1.567 177.828 176.117 0.240 0.000 1.139 120 I CA 0.918 62.247 61.300 0.049 0.000 1.438 120 I CB -0.053 37.879 38.000 -0.114 0.000 1.085 120 I HN 0.251 nan 8.210 nan 0.000 0.427 121 V N -3.072 116.922 119.914 0.133 0.000 3.159 121 V HA 0.475 4.596 4.120 0.003 0.000 0.333 121 V C 1.542 177.726 176.094 0.150 0.000 1.424 121 V CA 0.269 62.692 62.300 0.205 0.000 1.125 121 V CB -0.317 31.396 31.823 -0.184 0.000 1.075 121 V HN 0.208 nan 8.190 nan 0.000 0.482 122 G N 1.703 110.597 108.800 0.156 0.000 2.414 122 G HA2 -0.127 3.835 3.960 0.003 0.000 0.215 122 G HA3 -0.127 3.835 3.960 0.003 0.000 0.215 122 G C 1.176 176.177 174.900 0.168 0.000 1.188 122 G CA 1.276 46.458 45.100 0.136 0.000 0.783 122 G HN 0.546 nan 8.290 nan 0.000 0.537 123 N N -0.539 118.288 118.700 0.211 0.000 2.297 123 N HA 0.010 4.752 4.740 0.003 0.000 0.208 123 N C 2.208 177.945 175.510 0.377 0.000 1.176 123 N CA 0.839 54.048 53.050 0.264 0.000 0.882 123 N CB 0.512 39.163 38.487 0.273 0.000 1.134 123 N HN 0.273 nan 8.380 nan 0.000 0.489 124 V N -1.312 118.757 119.914 0.259 0.000 2.759 124 V HA -0.008 4.113 4.120 0.003 0.000 0.256 124 V C 1.608 177.759 176.094 0.094 0.000 1.080 124 V CA 1.196 63.504 62.300 0.013 0.000 1.101 124 V CB -1.143 30.460 31.823 -0.365 0.000 0.698 124 V HN -0.081 nan 8.190 nan 0.000 0.477 125 F N 2.482 122.493 119.950 0.102 0.000 2.604 125 F HA 0.305 4.834 4.527 0.002 0.000 0.298 125 F C 2.307 178.235 175.800 0.215 0.000 1.131 125 F CA 1.058 59.141 58.000 0.137 0.000 1.457 125 F CB -0.651 38.414 39.000 0.109 0.000 1.095 125 F HN 0.334 nan 8.300 nan 0.000 0.574 126 G N -1.606 107.411 108.800 0.362 0.000 3.126 126 G HA2 0.039 4.001 3.960 0.003 0.000 0.224 126 G HA3 0.039 4.001 3.960 0.003 0.000 0.224 126 G C 0.160 175.145 174.900 0.142 0.000 1.142 126 G CA -0.205 45.023 45.100 0.215 0.000 0.759 126 G HN 0.010 nan 8.290 nan 0.000 0.550 127 F N 1.420 121.378 119.950 0.013 0.000 2.578 127 F HA 0.212 4.741 4.527 0.003 0.000 0.376 127 F C 1.741 177.534 175.800 -0.011 0.000 1.085 127 F CA 0.045 58.034 58.000 -0.017 0.000 1.260 127 F CB 1.146 40.107 39.000 -0.065 0.000 1.095 127 F HN -0.050 nan 8.300 nan 0.000 0.573 128 K N 2.562 122.979 120.400 0.027 0.000 2.152 128 K HA -0.161 4.160 4.320 0.003 0.000 0.206 128 K C 1.931 178.572 176.600 0.069 0.000 1.048 128 K CA 1.268 57.571 56.287 0.026 0.000 0.933 128 K CB -0.158 32.328 32.500 -0.024 0.000 0.721 128 K HN 0.705 nan 8.250 nan 0.000 0.447 129 A N 1.211 124.106 122.820 0.125 0.000 2.209 129 A HA 0.009 4.330 4.320 0.003 0.000 0.212 129 A C 0.716 178.333 177.584 0.056 0.000 1.158 129 A CA 0.504 52.599 52.037 0.097 0.000 0.742 129 A CB -0.502 18.579 19.000 0.136 0.000 0.790 129 A HN 0.256 nan 8.150 nan 0.000 0.472 130 L N -5.787 115.475 121.223 0.064 0.000 2.354 130 L HA 0.680 5.022 4.340 0.003 0.000 0.269 130 L C 0.506 177.406 176.870 0.051 0.000 1.005 130 L CA -0.774 54.084 54.840 0.029 0.000 0.819 130 L CB 1.424 43.468 42.059 -0.026 0.000 1.311 130 L HN -0.019 nan 8.230 nan 0.000 0.423 131 R N 1.570 122.099 120.500 0.048 0.000 2.189 131 R HA 0.658 5.000 4.340 0.003 0.000 0.203 131 R C 0.014 176.363 176.300 0.081 0.000 1.012 131 R CA 0.701 56.832 56.100 0.051 0.000 1.015 131 R CB 0.378 30.702 30.300 0.042 0.000 0.938 131 R HN 0.858 nan 8.270 nan 0.000 0.472 132 A N 0.703 123.597 122.820 0.124 0.000 2.605 132 A HA 0.597 4.918 4.320 0.003 0.000 0.294 132 A C -2.092 175.592 177.584 0.166 0.000 1.062 132 A CA -0.637 51.563 52.037 0.272 0.000 0.682 132 A CB 1.673 20.803 19.000 0.217 0.000 1.278 132 A HN 0.039 nan 8.150 nan 0.000 0.410 133 L N 0.662 121.980 121.223 0.158 0.000 2.526 133 L HA 0.774 5.116 4.340 0.003 0.000 0.263 133 L C -0.714 176.060 176.870 -0.160 0.000 0.943 133 L CA -0.085 54.638 54.840 -0.195 0.000 0.859 133 L CB 1.943 43.613 42.059 -0.648 0.000 1.313 133 L HN 0.839 nan 8.230 nan 0.000 0.406 134 R N 4.232 124.729 120.500 -0.005 0.000 2.514 134 R HA 0.542 4.884 4.340 0.003 0.000 0.296 134 R C -1.786 174.573 176.300 0.099 0.000 1.012 134 R CA -0.892 55.278 56.100 0.116 0.000 0.897 134 R CB 1.666 32.015 30.300 0.081 0.000 1.184 134 R HN 0.669 nan 8.270 nan 0.000 0.440 135 L N 4.671 125.983 121.223 0.148 0.000 2.325 135 L HA 0.202 4.544 4.340 0.003 0.000 0.284 135 L C 0.773 177.536 176.870 -0.178 0.000 1.089 135 L CA 0.612 55.350 54.840 -0.170 0.000 0.836 135 L CB 1.008 42.957 42.059 -0.183 0.000 1.184 135 L HN 0.704 nan 8.230 nan 0.000 0.444 136 E N 2.260 122.258 120.200 -0.337 0.000 2.166 136 E HA 0.095 4.447 4.350 0.003 0.000 0.192 136 E C -0.217 176.181 176.600 -0.336 0.000 0.967 136 E CA 0.503 56.674 56.400 -0.382 0.000 0.840 136 E CB 0.401 29.585 29.700 -0.860 0.000 0.795 136 E HN 0.691 nan 8.360 nan 0.000 0.470 137 D N -1.165 119.042 120.400 -0.322 0.000 2.648 137 D HA 0.379 5.021 4.640 0.003 0.000 0.244 137 D C -1.543 174.819 176.300 0.104 0.000 1.244 137 D CA -0.458 53.511 54.000 -0.051 0.000 0.772 137 D CB 1.356 42.162 40.800 0.010 0.000 1.379 137 D HN -0.157 nan 8.370 nan 0.000 0.428 138 L N 1.432 122.735 121.223 0.133 0.000 2.410 138 L HA 0.505 4.846 4.340 0.003 0.000 0.270 138 L C -0.164 176.638 176.870 -0.113 0.000 0.983 138 L CA -0.929 53.898 54.840 -0.021 0.000 0.822 138 L CB 2.189 44.184 42.059 -0.108 0.000 1.285 138 L HN 0.175 nan 8.230 nan 0.000 0.409 139 R N 4.330 124.540 120.500 -0.483 0.000 2.205 139 R HA 0.357 4.698 4.340 0.003 0.000 0.342 139 R C -0.923 175.170 176.300 -0.345 0.000 1.058 139 R CA -0.588 55.229 56.100 -0.472 0.000 0.904 139 R CB 0.454 30.300 30.300 -0.755 0.000 1.089 139 R HN 0.436 nan 8.270 nan 0.000 0.471 140 I N 8.086 128.454 120.570 -0.336 0.000 2.291 140 I HA 0.255 4.426 4.170 0.003 0.000 0.292 140 I C -1.917 174.048 176.117 -0.253 0.000 1.064 140 I CA -2.887 58.243 61.300 -0.284 0.000 1.269 140 I CB 0.881 38.668 38.000 -0.355 0.000 1.418 140 I HN 0.268 nan 8.210 nan 0.000 0.485 141 P HA 0.202 nan 4.420 nan 0.000 0.272 141 P C -2.231 175.050 177.300 -0.031 0.000 1.223 141 P CA -1.331 61.717 63.100 -0.086 0.000 0.784 141 P CB 0.425 32.102 31.700 -0.038 0.000 0.923 142 P HA -0.212 nan 4.420 nan 0.000 0.216 142 P C 1.511 178.853 177.300 0.071 0.000 1.154 142 P CA 2.347 65.462 63.100 0.026 0.000 0.865 142 P CB -0.502 31.220 31.700 0.037 0.000 0.789 143 A N -2.204 120.665 122.820 0.082 0.000 2.019 143 A HA -0.216 4.105 4.320 0.003 0.000 0.219 143 A C 2.179 179.880 177.584 0.195 0.000 1.164 143 A CA 1.333 53.438 52.037 0.113 0.000 0.644 143 A CB -1.617 17.441 19.000 0.096 0.000 0.805 143 A HN 0.162 nan 8.150 nan 0.000 0.449 144 Y N -0.122 120.208 120.300 0.051 0.000 2.347 144 Y HA 0.011 4.563 4.550 0.002 0.000 0.294 144 Y C 2.315 178.357 175.900 0.237 0.000 1.117 144 Y CA 0.866 59.034 58.100 0.112 0.000 1.184 144 Y CB -0.188 38.294 38.460 0.036 0.000 1.047 144 Y HN 0.050 nan 8.280 nan 0.000 0.546 145 V N 0.766 120.749 119.914 0.114 0.000 2.324 145 V HA -0.331 3.791 4.120 0.003 0.000 0.250 145 V C 2.204 178.406 176.094 0.180 0.000 1.060 145 V CA 2.094 64.447 62.300 0.088 0.000 1.042 145 V CB -0.531 31.337 31.823 0.074 0.000 0.650 145 V HN 0.238 nan 8.190 nan 0.000 0.450 146 K N 0.572 121.049 120.400 0.129 0.000 2.515 146 K HA -0.082 4.239 4.320 0.003 0.000 0.196 146 K C 2.036 178.672 176.600 0.060 0.000 1.038 146 K CA 1.489 57.835 56.287 0.097 0.000 0.967 146 K CB -0.746 31.799 32.500 0.075 0.000 0.780 146 K HN 0.770 nan 8.250 nan 0.000 0.483 147 T N -2.190 112.380 114.554 0.026 0.000 3.100 147 T HA 0.091 4.442 4.350 0.003 0.000 0.253 147 T C 0.484 174.985 174.700 -0.332 0.000 1.118 147 T CA -0.177 61.826 62.100 -0.161 0.000 1.058 147 T CB -0.217 68.489 68.868 -0.270 0.000 0.953 147 T HN -0.163 nan 8.240 nan 0.000 0.515 148 F N 0.577 120.438 119.950 -0.148 0.000 2.422 148 F HA 0.532 5.061 4.527 0.003 0.000 0.333 148 F C 1.380 177.134 175.800 -0.077 0.000 1.095 148 F CA -1.429 56.495 58.000 -0.126 0.000 1.038 148 F CB 1.512 40.425 39.000 -0.146 0.000 1.156 148 F HN -0.260 nan 8.300 nan 0.000 0.483 149 V N 2.281 122.235 119.914 0.068 0.000 2.332 149 V HA -0.036 4.085 4.120 0.003 0.000 0.248 149 V C 1.406 177.521 176.094 0.035 0.000 1.055 149 V CA 1.617 63.933 62.300 0.027 0.000 1.038 149 V CB -1.377 30.442 31.823 -0.007 0.000 0.651 149 V HN 1.165 nan 8.190 nan 0.000 0.450 153 H N -0.724 118.320 119.070 -0.043 0.000 2.067 153 H HA 0.489 5.046 4.556 0.003 0.000 0.220 153 H C 1.010 176.325 175.328 -0.022 0.000 0.883 153 H CA 1.285 57.318 56.048 -0.025 0.000 1.042 153 H CB 0.409 30.160 29.762 -0.018 0.000 1.305 153 H HN 0.307 nan 8.280 nan 0.000 0.430 154 G N 1.066 109.920 108.800 0.089 0.000 2.746 154 G HA2 -0.209 3.753 3.960 0.003 0.000 0.685 154 G HA3 -0.209 3.753 3.960 0.003 0.000 0.685 154 G C 0.776 175.717 174.900 0.068 0.000 1.350 154 G CA -0.028 45.093 45.100 0.035 0.000 0.837 154 G HN 0.217 nan 8.290 nan 0.000 0.564 155 I N 0.228 120.826 120.570 0.046 0.000 2.163 155 I HA -0.250 3.921 4.170 0.003 0.000 0.243 155 I C 2.991 179.156 176.117 0.079 0.000 1.085 155 I CA 2.392 63.730 61.300 0.063 0.000 1.347 155 I CB -0.302 37.724 38.000 0.044 0.000 1.044 155 I HN 0.655 nan 8.210 nan 0.000 0.408 156 Q N 0.042 119.889 119.800 0.078 0.000 2.050 156 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 156 Q C 2.311 178.376 176.000 0.108 0.000 0.980 156 Q CA 1.606 57.469 55.803 0.100 0.000 0.840 156 Q CB -0.379 28.409 28.738 0.085 0.000 0.898 156 Q HN 0.338 nan 8.270 nan 0.000 0.424 157 V N 0.713 120.685 119.914 0.097 0.000 2.343 157 V HA -0.277 3.844 4.120 0.003 0.000 0.247 157 V C 2.194 178.328 176.094 0.066 0.000 1.051 157 V CA 2.080 64.439 62.300 0.099 0.000 1.036 157 V CB -0.587 31.320 31.823 0.140 0.000 0.654 157 V HN 0.465 nan 8.190 nan 0.000 0.451 158 E N 0.393 120.635 120.200 0.070 0.000 2.038 158 E HA -0.270 4.081 4.350 0.003 0.000 0.195 158 E C 2.454 179.068 176.600 0.024 0.000 1.000 158 E CA 1.612 58.039 56.400 0.045 0.000 0.803 158 E CB -0.122 29.640 29.700 0.103 0.000 0.750 158 E HN 0.508 nan 8.360 nan 0.000 0.448 159 R N 0.279 120.791 120.500 0.019 0.000 2.096 159 R HA -0.134 4.208 4.340 0.003 0.000 0.235 159 R C 2.021 178.219 176.300 -0.171 0.000 1.127 159 R CA 1.514 57.544 56.100 -0.116 0.000 0.968 159 R CB -0.189 30.081 30.300 -0.050 0.000 0.861 159 R HN 0.298 nan 8.270 nan 0.000 0.440 160 D N 0.466 120.899 120.400 0.054 0.000 2.144 160 D HA -0.113 4.529 4.640 0.003 0.000 0.200 160 D C 1.682 178.011 176.300 0.049 0.000 0.978 160 D CA 1.215 55.297 54.000 0.138 0.000 0.833 160 D CB 0.010 40.906 40.800 0.159 0.000 0.961 160 D HN 0.203 nan 8.370 nan 0.000 0.470 161 K N 0.112 120.515 120.400 0.005 0.000 2.103 161 K HA 0.036 4.358 4.320 0.003 0.000 0.204 161 K C 2.186 178.774 176.600 -0.020 0.000 1.052 161 K CA 0.448 56.727 56.287 -0.013 0.000 0.945 161 K CB 0.027 32.491 32.500 -0.061 0.000 0.722 161 K HN 0.158 nan 8.250 nan 0.000 0.443 162 L N 0.434 121.630 121.223 -0.046 0.000 2.313 162 L HA -0.024 4.317 4.340 0.003 0.000 0.214 162 L C 0.673 177.471 176.870 -0.119 0.000 1.119 162 L CA 0.228 55.029 54.840 -0.064 0.000 0.809 162 L CB -0.504 41.518 42.059 -0.062 0.000 0.933 162 L HN 0.410 nan 8.230 nan 0.000 0.449 163 N N 1.056 119.652 118.700 -0.175 0.000 2.758 163 N HA -0.177 4.564 4.740 0.003 0.000 0.248 163 N C -0.554 174.725 175.510 -0.386 0.000 1.076 163 N CA 0.325 53.264 53.050 -0.185 0.000 0.696 163 N CB -0.408 38.078 38.487 -0.002 0.000 0.979 163 N HN 0.355 nan 8.380 nan 0.000 0.550 164 K N 1.581 121.547 120.400 -0.724 0.000 2.502 164 K HA 0.373 4.695 4.320 0.003 0.000 0.254 164 K C -1.484 174.700 176.600 -0.694 0.000 0.947 164 K CA -0.338 55.641 56.287 -0.515 0.000 0.834 164 K CB 1.012 33.343 32.500 -0.283 0.000 1.112 164 K HN 0.114 nan 8.250 nan 0.000 0.427 165 Y N -0.587 119.718 120.300 0.009 0.000 2.553 165 Y HA 0.458 5.009 4.550 0.002 0.000 0.347 165 Y C 1.053 176.959 175.900 0.010 0.000 1.019 165 Y CA -0.777 57.331 58.100 0.013 0.000 1.032 165 Y CB 2.520 40.989 38.460 0.014 0.000 1.284 165 Y HN 0.739 nan 8.280 nan 0.000 0.466 166 G N 1.342 110.248 108.800 0.176 0.000 2.175 166 G HA2 -0.179 3.782 3.960 0.003 0.000 0.244 166 G HA3 -0.179 3.782 3.960 0.003 0.000 0.244 166 G C -0.232 174.707 174.900 0.066 0.000 0.982 166 G CA 0.101 45.264 45.100 0.105 0.000 0.641 166 G HN 0.899 nan 8.290 nan 0.000 0.527 167 R N -1.139 119.395 120.500 0.056 0.000 2.712 167 R HA 0.620 4.962 4.340 0.003 0.000 0.272 167 R C 0.391 176.712 176.300 0.034 0.000 1.032 167 R CA -0.521 55.603 56.100 0.039 0.000 0.874 167 R CB 0.191 30.506 30.300 0.025 0.000 1.256 167 R HN 1.000 nan 8.270 nan 0.000 0.468 168 G N 1.515 110.339 108.800 0.039 0.000 2.559 168 G HA2 0.285 4.247 3.960 0.003 0.000 0.235 168 G HA3 0.285 4.247 3.960 0.003 0.000 0.235 168 G C -0.042 174.868 174.900 0.017 0.000 1.266 168 G CA -0.692 44.426 45.100 0.030 0.000 0.847 168 G HN 0.382 nan 8.290 nan 0.000 0.583 169 L N 0.167 121.398 121.223 0.014 0.000 2.418 169 L HA 0.439 4.780 4.340 0.003 0.000 0.265 169 L C 0.187 177.090 176.870 0.055 0.000 1.143 169 L CA -0.493 54.360 54.840 0.022 0.000 0.809 169 L CB 1.006 43.127 42.059 0.103 0.000 1.124 169 L HN 0.235 nan 8.230 nan 0.000 0.456 170 L N 1.306 122.558 121.223 0.049 0.000 2.356 170 L HA 0.687 5.028 4.340 0.003 0.000 0.277 170 L C 0.239 177.187 176.870 0.130 0.000 0.996 170 L CA -0.245 54.659 54.840 0.106 0.000 0.822 170 L CB 1.784 43.890 42.059 0.078 0.000 1.256 170 L HN 0.723 nan 8.230 nan 0.000 0.413 171 G N 0.751 109.640 108.800 0.149 0.000 3.211 171 G HA2 0.659 4.621 3.960 0.003 0.000 0.262 171 G HA3 0.659 4.621 3.960 0.003 0.000 0.262 171 G C -1.773 173.151 174.900 0.039 0.000 1.352 171 G CA -0.561 44.596 45.100 0.095 0.000 1.004 171 G HN 0.671 nan 8.290 nan 0.000 0.559 172 C N -0.179 119.085 119.300 -0.059 0.000 3.198 172 C HA 0.556 5.018 4.460 0.003 0.000 0.438 172 C C -0.390 174.548 174.990 -0.086 0.000 0.952 172 C CA -0.527 58.474 59.018 -0.028 0.000 1.216 172 C CB 0.257 28.008 27.740 0.019 0.000 1.594 172 C HN 0.854 nan 8.230 nan 0.000 0.598 173 T N 7.258 121.788 114.554 -0.042 0.000 2.794 173 T HA 0.378 4.730 4.350 0.003 0.000 0.296 173 T C 0.638 175.329 174.700 -0.014 0.000 0.949 173 T CA -0.245 61.843 62.100 -0.020 0.000 1.101 173 T CB 0.306 69.197 68.868 0.038 0.000 0.905 173 T HN 0.577 nan 8.240 nan 0.000 0.516 174 I N 3.980 124.529 120.570 -0.035 0.000 2.752 174 I HA 0.157 4.329 4.170 0.003 0.000 0.287 174 I C 0.821 176.912 176.117 -0.044 0.000 1.188 174 I CA 0.204 61.424 61.300 -0.134 0.000 1.427 174 I CB -0.023 37.670 38.000 -0.512 0.000 1.365 174 I HN 0.491 nan 8.210 nan 0.000 0.585 175 K N 6.047 126.421 120.400 -0.044 0.000 2.331 175 K HA 0.544 4.866 4.320 0.003 0.000 0.238 175 K C -2.328 174.275 176.600 0.005 0.000 1.058 175 K CA -1.631 54.663 56.287 0.011 0.000 0.871 175 K CB 0.147 32.667 32.500 0.032 0.000 1.292 175 K HN 0.339 nan 8.250 nan 0.000 0.470 176 P HA -0.181 nan 4.420 nan 0.000 0.270 176 P C 0.167 177.495 177.300 0.047 0.000 1.149 176 P CA 0.703 63.815 63.100 0.020 0.000 0.752 176 P CB 0.490 32.183 31.700 -0.012 0.000 0.751 177 K N 1.263 121.688 120.400 0.041 0.000 2.020 177 K HA -0.090 4.232 4.320 0.003 0.000 0.212 177 K C 0.979 177.634 176.600 0.091 0.000 1.050 177 K CA 1.206 57.538 56.287 0.074 0.000 0.929 177 K CB -0.213 32.315 32.500 0.046 0.000 0.714 177 K HN 0.432 nan 8.250 nan 0.000 0.443 178 L N -1.836 119.370 121.223 -0.029 0.000 2.323 178 L HA 0.418 4.760 4.340 0.003 0.000 0.265 178 L C 0.797 177.350 176.870 -0.530 0.000 1.012 178 L CA -0.340 54.356 54.840 -0.240 0.000 0.820 178 L CB 2.133 44.078 42.059 -0.190 0.000 1.334 178 L HN 0.498 nan 8.230 nan 0.000 0.427 179 G N 1.107 109.138 108.800 -1.281 0.000 2.218 179 G HA2 -0.182 3.779 3.960 0.003 0.000 0.216 179 G HA3 -0.182 3.779 3.960 0.003 0.000 0.216 179 G C -0.157 174.562 174.900 -0.302 0.000 0.994 179 G CA -0.562 44.018 45.100 -0.866 0.000 0.637 179 G HN 0.317 nan 8.290 nan 0.000 0.505 180 L N 2.422 123.613 121.223 -0.053 0.000 2.371 180 L HA 0.548 4.889 4.340 0.003 0.000 0.272 180 L C 1.528 178.593 176.870 0.325 0.000 1.124 180 L CA -0.055 54.892 54.840 0.177 0.000 0.816 180 L CB 1.398 43.630 42.059 0.287 0.000 1.129 180 L HN 0.459 nan 8.230 nan 0.000 0.448 181 S N 1.631 117.470 115.700 0.231 0.000 2.600 181 S HA 0.258 4.729 4.470 0.003 0.000 0.265 181 S C 1.094 175.819 174.600 0.208 0.000 1.325 181 S CA -0.139 58.185 58.200 0.207 0.000 1.002 181 S CB 1.473 64.739 63.200 0.109 0.000 0.921 181 S HN 0.706 nan 8.310 nan 0.000 0.554 182 A N 1.441 124.369 122.820 0.180 0.000 1.883 182 A HA -0.136 4.185 4.320 0.003 0.000 0.217 182 A C 2.182 179.827 177.584 0.103 0.000 1.186 182 A CA 1.948 54.131 52.037 0.243 0.000 0.624 182 A CB -0.991 18.237 19.000 0.379 0.000 0.822 182 A HN 0.953 nan 8.150 nan 0.000 0.444 183 K N -0.681 119.550 120.400 -0.282 0.000 2.097 183 K HA -0.135 4.187 4.320 0.003 0.000 0.205 183 K C 1.603 178.039 176.600 -0.273 0.000 1.050 183 K CA 1.349 57.161 56.287 -0.791 0.000 0.938 183 K CB -0.150 31.809 32.500 -0.903 0.000 0.718 183 K HN 0.406 nan 8.250 nan 0.000 0.442 184 N N -0.066 118.586 118.700 -0.080 0.000 2.244 184 N HA -0.155 4.586 4.740 0.003 0.000 0.183 184 N C 1.457 177.002 175.510 0.058 0.000 1.016 184 N CA 0.902 53.950 53.050 -0.002 0.000 0.866 184 N CB -0.272 38.234 38.487 0.032 0.000 0.980 184 N HN 0.237 nan 8.380 nan 0.000 0.430 185 Y N 1.351 121.657 120.300 0.009 0.000 2.114 185 Y HA -0.128 4.423 4.550 0.003 0.000 0.284 185 Y C 2.484 178.392 175.900 0.013 0.000 1.143 185 Y CA 1.871 59.997 58.100 0.043 0.000 1.135 185 Y CB -0.687 37.827 38.460 0.090 0.000 0.980 185 Y HN 0.069 nan 8.280 nan 0.000 0.499 186 G N -0.587 108.308 108.800 0.158 0.000 2.418 186 G HA2 -0.311 3.651 3.960 0.003 0.000 0.217 186 G HA3 -0.311 3.651 3.960 0.003 0.000 0.217 186 G C 1.753 176.697 174.900 0.074 0.000 1.158 186 G CA 0.923 46.085 45.100 0.104 0.000 0.771 186 G HN 0.354 nan 8.290 nan 0.000 0.545 187 R N 0.620 121.139 120.500 0.030 0.000 2.083 187 R HA -0.002 4.339 4.340 0.003 0.000 0.237 187 R C 2.811 179.146 176.300 0.059 0.000 1.137 187 R CA 1.688 57.827 56.100 0.064 0.000 0.951 187 R CB -0.484 29.822 30.300 0.010 0.000 0.851 187 R HN 0.258 nan 8.270 nan 0.000 0.434 188 A N 0.395 123.208 122.820 -0.013 0.000 1.902 188 A HA -0.101 4.221 4.320 0.003 0.000 0.217 188 A C 2.312 179.865 177.584 -0.051 0.000 1.181 188 A CA 1.662 53.665 52.037 -0.058 0.000 0.623 188 A CB -0.596 18.322 19.000 -0.137 0.000 0.818 188 A HN 0.247 nan 8.150 nan 0.000 0.443 189 V N -1.117 118.776 119.914 -0.035 0.000 2.261 189 V HA -0.288 3.833 4.120 0.003 0.000 0.246 189 V C 2.397 178.524 176.094 0.055 0.000 1.047 189 V CA 2.195 64.503 62.300 0.014 0.000 1.015 189 V CB -1.090 30.733 31.823 -0.001 0.000 0.642 189 V HN 0.742 nan 8.190 nan 0.000 0.446 190 Y N 1.518 121.810 120.300 -0.013 0.000 2.128 190 Y HA -0.237 4.315 4.550 0.002 0.000 0.284 190 Y C 2.548 178.445 175.900 -0.004 0.000 1.154 190 Y CA 2.001 60.100 58.100 -0.001 0.000 1.149 190 Y CB -0.388 38.076 38.460 0.007 0.000 0.976 190 Y HN 0.281 nan 8.280 nan 0.000 0.505 191 E N -0.473 119.516 120.200 -0.352 0.000 2.110 191 E HA -0.193 4.159 4.350 0.003 0.000 0.193 191 E C 2.485 178.928 176.600 -0.262 0.000 0.988 191 E CA 1.332 57.479 56.400 -0.420 0.000 0.804 191 E CB -0.853 28.727 29.700 -0.199 0.000 0.745 191 E HN 0.556 nan 8.360 nan 0.000 0.458 192 C N 0.673 119.884 119.300 -0.147 0.000 2.462 192 C HA -0.071 4.391 4.460 0.003 0.000 0.278 192 C C 2.875 177.809 174.990 -0.095 0.000 1.253 192 C CA 0.377 59.339 59.018 -0.094 0.000 1.713 192 C CB -1.144 26.569 27.740 -0.045 0.000 2.049 192 C HN 0.357 nan 8.230 nan 0.000 0.477 193 L N 1.232 122.409 121.223 -0.077 0.000 2.083 193 L HA -0.154 4.188 4.340 0.003 0.000 0.209 193 L C 2.889 179.713 176.870 -0.077 0.000 1.083 193 L CA 1.749 56.558 54.840 -0.051 0.000 0.752 193 L CB -0.725 41.338 42.059 0.007 0.000 0.899 193 L HN 0.485 nan 8.230 nan 0.000 0.433 194 R N 0.421 120.830 120.500 -0.152 0.000 2.189 194 R HA -0.056 4.285 4.340 0.003 0.000 0.223 194 R C 1.892 178.123 176.300 -0.116 0.000 1.092 194 R CA 1.261 57.275 56.100 -0.143 0.000 0.989 194 R CB -0.637 29.473 30.300 -0.317 0.000 0.876 194 R HN 0.245 nan 8.270 nan 0.000 0.457 195 G N -0.610 108.114 108.800 -0.127 0.000 2.880 195 G HA2 0.245 4.206 3.960 0.003 0.000 0.209 195 G HA3 0.245 4.206 3.960 0.003 0.000 0.209 195 G C 0.889 175.746 174.900 -0.072 0.000 1.157 195 G CA 0.289 45.330 45.100 -0.099 0.000 0.779 195 G HN 0.580 nan 8.290 nan 0.000 0.539 196 G N -0.766 107.995 108.800 -0.066 0.000 2.370 196 G HA2 -0.158 3.804 3.960 0.003 0.000 0.174 196 G HA3 -0.158 3.804 3.960 0.003 0.000 0.174 196 G C 0.254 175.118 174.900 -0.062 0.000 1.002 196 G CA -0.409 44.658 45.100 -0.055 0.000 0.730 196 G HN 0.304 nan 8.290 nan 0.000 0.497 197 L N 1.596 122.782 121.223 -0.061 0.000 2.426 197 L HA 0.313 4.655 4.340 0.003 0.000 0.271 197 L C 1.145 177.948 176.870 -0.112 0.000 1.169 197 L CA -0.561 54.244 54.840 -0.057 0.000 0.836 197 L CB 0.594 42.638 42.059 -0.025 0.000 1.112 197 L HN 0.030 nan 8.230 nan 0.000 0.465 198 D N 1.823 122.107 120.400 -0.193 0.000 2.149 198 D HA -0.005 4.637 4.640 0.003 0.000 0.201 198 D C -0.100 175.893 176.300 -0.512 0.000 0.972 198 D CA 1.609 55.346 54.000 -0.438 0.000 0.835 198 D CB 0.241 40.629 40.800 -0.688 0.000 0.966 198 D HN 0.154 nan 8.370 nan 0.000 0.476 199 F N -0.271 119.653 119.950 -0.044 0.000 2.599 199 F HA 0.297 4.825 4.527 0.002 0.000 0.311 199 F C 0.606 176.271 175.800 -0.225 0.000 1.076 199 F CA -1.068 56.851 58.000 -0.135 0.000 0.937 199 F CB 1.762 40.654 39.000 -0.180 0.000 1.282 199 F HN -0.341 nan 8.300 nan 0.000 0.460 203 D N 1.115 121.650 120.400 0.225 0.000 2.400 203 D HA -0.028 4.614 4.640 0.003 0.000 0.238 203 D C 1.546 177.841 176.300 -0.009 0.000 1.157 203 D CA 0.082 54.141 54.000 0.098 0.000 0.889 203 D CB 1.023 41.893 40.800 0.116 0.000 1.199 203 D HN 0.408 nan 8.370 nan 0.000 0.436 204 E N 2.276 122.353 120.200 -0.205 0.000 2.160 204 E HA -0.261 4.090 4.350 0.003 0.000 0.195 204 E C 0.751 177.245 176.600 -0.177 0.000 0.991 204 E CA 1.238 57.396 56.400 -0.404 0.000 0.810 204 E CB -0.421 28.637 29.700 -1.071 0.000 0.742 204 E HN 0.502 nan 8.360 nan 0.000 0.466 205 N N 1.030 119.680 118.700 -0.085 0.000 2.336 205 N HA -0.001 4.741 4.740 0.003 0.000 0.189 205 N C 0.094 175.640 175.510 0.060 0.000 1.113 205 N CA -0.045 52.998 53.050 -0.012 0.000 0.858 205 N CB 0.053 38.544 38.487 0.007 0.000 0.970 205 N HN -0.045 nan 8.380 nan 0.000 0.471 206 V N 1.952 121.916 119.914 0.083 0.000 2.387 206 V HA 0.157 4.279 4.120 0.003 0.000 0.260 206 V C 0.305 176.445 176.094 0.077 0.000 1.054 206 V CA -0.102 62.267 62.300 0.116 0.000 0.967 206 V CB -0.531 31.365 31.823 0.122 0.000 1.036 206 V HN 0.320 nan 8.190 nan 0.000 0.481 207 N N 2.602 121.333 118.700 0.053 0.000 3.039 207 N HA 0.247 4.988 4.740 0.003 0.000 0.188 207 N C -0.180 175.361 175.510 0.052 0.000 1.310 207 N CA -0.333 52.742 53.050 0.042 0.000 1.111 207 N CB 0.609 39.097 38.487 0.002 0.000 1.311 207 N HN 0.500 nan 8.380 nan 0.000 0.490 208 S N 0.167 115.872 115.700 0.008 0.000 2.677 208 S HA 0.471 4.943 4.470 0.003 0.000 0.283 208 S C -1.814 172.710 174.600 -0.128 0.000 1.159 208 S CA -0.404 57.798 58.200 0.003 0.000 1.001 208 S CB 1.291 64.611 63.200 0.199 0.000 1.032 208 S HN 0.265 nan 8.310 nan 0.000 0.487 209 Q N 3.217 122.822 119.800 -0.324 0.000 2.553 209 Q HA 0.469 4.810 4.340 0.003 0.000 0.293 209 Q C -2.134 173.583 176.000 -0.473 0.000 1.038 209 Q CA -1.715 53.820 55.803 -0.447 0.000 0.777 209 Q CB 1.696 29.971 28.738 -0.771 0.000 1.487 209 Q HN 0.269 nan 8.270 nan 0.000 0.426 210 P HA -0.178 nan 4.420 nan 0.000 0.216 210 P C 0.604 177.836 177.300 -0.113 0.000 1.150 210 P CA 1.407 64.428 63.100 -0.131 0.000 0.843 210 P CB 0.038 31.736 31.700 -0.003 0.000 0.787 211 F N -2.573 117.390 119.950 0.022 0.000 2.558 211 F HA 0.267 4.796 4.527 0.003 0.000 0.298 211 F C 0.967 176.786 175.800 0.030 0.000 1.119 211 F CA 0.143 58.160 58.000 0.028 0.000 1.451 211 F CB -0.595 38.426 39.000 0.036 0.000 1.091 211 F HN -0.180 nan 8.300 nan 0.000 0.563 212 M N 1.366 120.729 119.600 -0.394 0.000 2.331 212 M HA 0.324 4.806 4.480 0.003 0.000 0.228 212 M C -1.434 174.710 176.300 -0.260 0.000 0.986 212 M CA -0.512 54.678 55.300 -0.182 0.000 0.972 212 M CB 0.984 33.591 32.600 0.012 0.000 2.359 212 M HN -0.194 nan 8.290 nan 0.000 0.459 213 R N 3.694 124.093 120.500 -0.168 0.000 2.490 213 R HA 0.252 4.594 4.340 0.003 0.000 0.278 213 R C 1.084 177.281 176.300 -0.172 0.000 1.069 213 R CA -0.165 55.827 56.100 -0.181 0.000 1.080 213 R CB 0.541 30.707 30.300 -0.224 0.000 1.030 213 R HN 0.946 nan 8.270 nan 0.000 0.491 214 W N 4.072 125.257 121.300 -0.191 0.000 2.358 214 W HA -0.151 4.510 4.660 0.003 0.000 0.303 214 W C 1.171 177.495 176.519 -0.325 0.000 1.208 214 W CA 0.738 57.941 57.345 -0.235 0.000 1.274 214 W CB -0.478 28.771 29.460 -0.350 0.000 1.138 214 W HN 0.562 nan 8.180 nan 0.000 0.515 215 R N 1.052 120.730 120.500 -1.370 0.000 2.090 215 R HA -0.129 4.212 4.340 0.003 0.000 0.228 215 R C 1.847 177.855 176.300 -0.488 0.000 1.110 215 R CA 1.913 57.251 56.100 -1.270 0.000 0.973 215 R CB -0.371 28.957 30.300 -1.621 0.000 0.869 215 R HN -0.034 nan 8.270 nan 0.000 0.440 216 D N 0.149 120.323 120.400 -0.377 0.000 2.104 216 D HA -0.219 4.423 4.640 0.003 0.000 0.194 216 D C 1.854 178.157 176.300 0.005 0.000 0.994 216 D CA 1.153 55.039 54.000 -0.190 0.000 0.830 216 D CB -0.245 40.516 40.800 -0.065 0.000 0.959 216 D HN 0.253 nan 8.370 nan 0.000 0.452 217 R N -0.276 120.293 120.500 0.114 0.000 2.073 217 R HA -0.150 4.191 4.340 0.003 0.000 0.234 217 R C 2.260 178.751 176.300 0.318 0.000 1.134 217 R CA 1.063 57.309 56.100 0.242 0.000 0.952 217 R CB -0.304 30.102 30.300 0.178 0.000 0.850 217 R HN 0.047 nan 8.270 nan 0.000 0.433 218 F N 0.840 120.817 119.950 0.046 0.000 2.134 218 F HA -0.175 4.353 4.527 0.002 0.000 0.299 218 F C 2.222 178.027 175.800 0.009 0.000 1.097 218 F CA 0.806 58.852 58.000 0.077 0.000 1.264 218 F CB -0.603 38.501 39.000 0.173 0.000 1.001 218 F HN 0.057 nan 8.300 nan 0.000 0.479 219 L N -1.671 119.612 121.223 0.100 0.000 2.027 219 L HA -0.207 4.135 4.340 0.003 0.000 0.206 219 L C 2.457 179.290 176.870 -0.061 0.000 1.074 219 L CA 1.721 56.524 54.840 -0.062 0.000 0.745 219 L CB -1.262 40.637 42.059 -0.266 0.000 0.898 219 L HN 0.084 nan 8.230 nan 0.000 0.433 220 F N -0.447 119.536 119.950 0.056 0.000 2.186 220 F HA -0.125 4.404 4.527 0.003 0.000 0.299 220 F C 2.540 178.351 175.800 0.019 0.000 1.090 220 F CA 0.673 58.697 58.000 0.040 0.000 1.307 220 F CB -1.092 37.939 39.000 0.051 0.000 1.019 220 F HN -0.201 nan 8.300 nan 0.000 0.489 221 V N -0.092 119.924 119.914 0.170 0.000 2.343 221 V HA -0.294 3.828 4.120 0.003 0.000 0.247 221 V C 2.602 178.672 176.094 -0.041 0.000 1.051 221 V CA 1.653 63.948 62.300 -0.009 0.000 1.036 221 V CB -1.330 30.375 31.823 -0.196 0.000 0.654 221 V HN 0.343 nan 8.190 nan 0.000 0.451 222 A N -0.412 122.394 122.820 -0.023 0.000 1.883 222 A HA -0.312 4.009 4.320 0.003 0.000 0.217 222 A C 2.291 179.857 177.584 -0.029 0.000 1.186 222 A CA 2.195 54.175 52.037 -0.096 0.000 0.624 222 A CB -0.567 18.460 19.000 0.045 0.000 0.822 222 A HN 0.628 nan 8.150 nan 0.000 0.444 223 E N -0.254 120.002 120.200 0.094 0.000 2.058 223 E HA -0.170 4.182 4.350 0.003 0.000 0.194 223 E C 2.193 178.840 176.600 0.079 0.000 0.997 223 E CA 1.166 57.645 56.400 0.132 0.000 0.801 223 E CB -0.272 29.514 29.700 0.144 0.000 0.746 223 E HN 0.545 nan 8.360 nan 0.000 0.450 224 A N 1.029 123.888 122.820 0.065 0.000 1.902 224 A HA -0.174 4.148 4.320 0.003 0.000 0.217 224 A C 2.174 179.810 177.584 0.086 0.000 1.181 224 A CA 1.405 53.496 52.037 0.090 0.000 0.623 224 A CB -0.661 18.413 19.000 0.123 0.000 0.818 224 A HN 0.331 nan 8.150 nan 0.000 0.443 225 I N -1.781 118.770 120.570 -0.032 0.000 2.127 225 I HA -0.307 3.865 4.170 0.003 0.000 0.241 225 I C 2.358 178.452 176.117 -0.039 0.000 1.075 225 I CA 1.598 62.838 61.300 -0.100 0.000 1.334 225 I CB -0.446 37.367 38.000 -0.312 0.000 1.040 225 I HN 0.394 nan 8.210 nan 0.000 0.405 226 Y N 0.622 120.962 120.300 0.067 0.000 2.314 226 Y HA -0.162 4.389 4.550 0.002 0.000 0.293 226 Y C 2.497 178.421 175.900 0.039 0.000 1.129 226 Y CA 0.930 59.058 58.100 0.047 0.000 1.201 226 Y CB -0.658 37.822 38.460 0.034 0.000 0.999 226 Y HN 0.109 nan 8.280 nan 0.000 0.541 227 K N 0.252 120.747 120.400 0.158 0.000 2.025 227 K HA -0.127 4.194 4.320 0.003 0.000 0.207 227 K C 2.302 179.005 176.600 0.173 0.000 1.049 227 K CA 1.178 57.503 56.287 0.064 0.000 0.933 227 K CB -0.233 32.156 32.500 -0.185 0.000 0.714 227 K HN 0.203 nan 8.250 nan 0.000 0.438 228 A N 1.017 123.996 122.820 0.264 0.000 1.898 228 A HA -0.217 4.105 4.320 0.003 0.000 0.216 228 A C 2.090 179.760 177.584 0.143 0.000 1.181 228 A CA 1.603 53.793 52.037 0.256 0.000 0.620 228 A CB -0.622 18.500 19.000 0.203 0.000 0.819 228 A HN 0.562 nan 8.150 nan 0.000 0.442 229 Q N -0.445 119.432 119.800 0.128 0.000 2.061 229 Q HA -0.148 4.194 4.340 0.003 0.000 0.204 229 Q C 2.148 178.207 176.000 0.099 0.000 0.984 229 Q CA 1.787 57.653 55.803 0.106 0.000 0.846 229 Q CB -0.356 28.467 28.738 0.142 0.000 0.902 229 Q HN 0.597 nan 8.270 nan 0.000 0.421 230 A N 0.548 123.436 122.820 0.113 0.000 1.930 230 A HA -0.222 4.099 4.320 0.003 0.000 0.217 230 A C 1.881 179.510 177.584 0.074 0.000 1.175 230 A CA 1.584 53.670 52.037 0.082 0.000 0.627 230 A CB -0.606 18.438 19.000 0.072 0.000 0.815 230 A HN 0.624 nan 8.150 nan 0.000 0.443 231 E N -0.433 119.825 120.200 0.097 0.000 2.072 231 E HA -0.155 4.197 4.350 0.003 0.000 0.190 231 E C 2.013 178.652 176.600 0.066 0.000 0.982 231 E CA 1.744 58.201 56.400 0.095 0.000 0.803 231 E CB -0.046 29.747 29.700 0.156 0.000 0.755 231 E HN 0.728 nan 8.360 nan 0.000 0.453 232 T N -3.925 110.665 114.554 0.060 0.000 3.040 232 T HA 0.226 4.578 4.350 0.003 0.000 0.252 232 T C 1.563 176.280 174.700 0.029 0.000 1.064 232 T CA 0.648 62.769 62.100 0.035 0.000 1.110 232 T CB 0.432 69.312 68.868 0.020 0.000 0.921 232 T HN 0.315 nan 8.240 nan 0.000 0.480 233 G N 1.305 110.126 108.800 0.036 0.000 2.155 233 G HA2 -0.226 3.735 3.960 0.003 0.000 0.257 233 G HA3 -0.226 3.735 3.960 0.003 0.000 0.257 233 G C -0.262 174.650 174.900 0.020 0.000 0.983 233 G CA 0.294 45.412 45.100 0.030 0.000 0.676 233 G HN 0.681 nan 8.290 nan 0.000 0.528 234 E N -0.436 119.771 120.200 0.012 0.000 2.195 234 E HA 0.517 4.868 4.350 0.003 0.000 0.271 234 E C 0.316 176.908 176.600 -0.012 0.000 0.923 234 E CA -1.051 55.343 56.400 -0.011 0.000 0.790 234 E CB 2.457 32.137 29.700 -0.034 0.000 1.155 234 E HN 0.069 nan 8.360 nan 0.000 0.402 235 V N 3.879 123.777 119.914 -0.026 0.000 2.599 235 V HA -0.014 4.108 4.120 0.003 0.000 0.300 235 V C 0.281 176.338 176.094 -0.062 0.000 1.034 235 V CA 0.459 62.748 62.300 -0.017 0.000 1.115 235 V CB 0.088 31.900 31.823 -0.019 0.000 0.934 235 V HN 0.523 nan 8.190 nan 0.000 0.485 236 K N 2.958 123.347 120.400 -0.019 0.000 2.340 236 K HA 0.825 5.146 4.320 0.003 0.000 0.244 236 K C 0.012 176.638 176.600 0.043 0.000 0.973 236 K CA -0.400 55.865 56.287 -0.036 0.000 0.828 236 K CB 2.382 34.882 32.500 0.000 0.000 1.226 236 K HN 0.856 nan 8.250 nan 0.000 0.437 237 G N 0.174 109.055 108.800 0.136 0.000 2.690 237 G HA2 0.397 4.358 3.960 0.003 0.000 0.291 237 G HA3 0.397 4.358 3.960 0.003 0.000 0.291 237 G C -1.895 173.203 174.900 0.330 0.000 1.403 237 G CA -0.277 45.007 45.100 0.306 0.000 0.864 237 G HN 0.550 nan 8.290 nan 0.000 0.480 238 H N 0.348 119.488 119.070 0.117 0.000 2.934 238 H HA 0.338 4.896 4.556 0.002 0.000 0.340 238 H C -1.203 174.136 175.328 0.017 0.000 1.008 238 H CA -0.581 55.464 56.048 -0.005 0.000 1.317 238 H CB 1.360 31.113 29.762 -0.014 0.000 1.670 238 H HN 0.371 nan 8.280 nan 0.000 0.516 239 Y N 5.579 125.627 120.300 -0.420 0.000 2.674 239 Y HA 0.144 4.696 4.550 0.003 0.000 0.354 239 Y C 0.629 176.430 175.900 -0.165 0.000 1.089 239 Y CA -0.694 57.234 58.100 -0.286 0.000 1.444 239 Y CB -0.468 37.785 38.460 -0.345 0.000 1.187 239 Y HN 0.332 nan 8.280 nan 0.000 0.523 240 L N 3.852 125.099 121.223 0.041 0.000 2.319 240 L HA 0.186 4.528 4.340 0.003 0.000 0.280 240 L C 0.606 177.463 176.870 -0.021 0.000 1.099 240 L CA -0.030 54.726 54.840 -0.140 0.000 0.828 240 L CB 0.436 42.004 42.059 -0.817 0.000 1.150 240 L HN 0.631 nan 8.230 nan 0.000 0.442 241 N N 1.858 120.639 118.700 0.135 0.000 2.442 241 N HA 0.201 4.943 4.740 0.003 0.000 0.265 241 N C 0.544 176.187 175.510 0.222 0.000 1.138 241 N CA -0.091 53.064 53.050 0.176 0.000 0.956 241 N CB 1.097 39.676 38.487 0.154 0.000 1.067 241 N HN 0.771 nan 8.380 nan 0.000 0.474 242 A N 2.670 125.577 122.820 0.146 0.000 2.308 242 A HA 0.083 4.405 4.320 0.003 0.000 0.217 242 A C 0.653 178.256 177.584 0.032 0.000 1.216 242 A CA -0.050 52.014 52.037 0.046 0.000 0.864 242 A CB 0.057 19.051 19.000 -0.009 0.000 0.902 242 A HN 0.591 nan 8.150 nan 0.000 0.499 243 T N 1.835 116.470 114.554 0.135 0.000 2.905 243 T HA 0.432 4.784 4.350 0.003 0.000 0.299 243 T C 0.243 174.945 174.700 0.003 0.000 1.024 243 T CA 0.980 63.161 62.100 0.135 0.000 1.151 243 T CB 0.586 69.471 68.868 0.028 0.000 0.987 243 T HN 0.737 nan 8.240 nan 0.000 0.535 244 A N 2.445 125.260 122.820 -0.008 0.000 2.568 244 A HA 0.806 5.127 4.320 0.003 0.000 0.291 244 A C 1.273 178.831 177.584 -0.044 0.000 1.159 244 A CA -0.282 51.714 52.037 -0.069 0.000 0.679 244 A CB 0.611 19.523 19.000 -0.146 0.000 1.285 244 A HN 0.753 nan 8.150 nan 0.000 0.428 245 G N -0.801 107.968 108.800 -0.052 0.000 2.464 245 G HA2 0.351 4.312 3.960 0.003 0.000 0.217 245 G HA3 0.351 4.312 3.960 0.003 0.000 0.217 245 G C 0.677 175.556 174.900 -0.035 0.000 1.138 245 G CA 1.762 46.840 45.100 -0.037 0.000 0.793 245 G HN 1.600 nan 8.290 nan 0.000 0.539 246 T N -4.488 110.036 114.554 -0.049 0.000 2.906 246 T HA 0.280 4.631 4.350 0.003 0.000 0.295 246 T C 0.880 175.540 174.700 -0.066 0.000 1.075 246 T CA -0.093 61.978 62.100 -0.047 0.000 1.005 246 T CB 1.321 70.161 68.868 -0.046 0.000 1.136 246 T HN 0.005 nan 8.240 nan 0.000 0.498 247 C N 0.869 120.133 119.300 -0.060 0.000 2.435 247 C HA 0.009 4.471 4.460 0.003 0.000 0.279 247 C C 2.266 177.190 174.990 -0.109 0.000 1.321 247 C CA 1.283 60.252 59.018 -0.083 0.000 1.752 247 C CB -1.571 26.131 27.740 -0.064 0.000 1.959 247 C HN 1.034 nan 8.230 nan 0.000 0.500 248 E N 0.733 120.879 120.200 -0.089 0.000 2.077 248 E HA -0.139 4.213 4.350 0.003 0.000 0.193 248 E C 2.302 178.824 176.600 -0.130 0.000 0.989 248 E CA 1.284 57.627 56.400 -0.094 0.000 0.800 248 E CB -0.288 29.375 29.700 -0.061 0.000 0.746 248 E HN 0.602 nan 8.360 nan 0.000 0.452 249 E N 0.151 120.269 120.200 -0.137 0.000 2.072 249 E HA -0.146 4.206 4.350 0.003 0.000 0.191 249 E C 2.010 178.425 176.600 -0.310 0.000 0.985 249 E CA 0.692 56.970 56.400 -0.205 0.000 0.801 249 E CB -0.257 29.340 29.700 -0.172 0.000 0.750 249 E HN 0.329 nan 8.360 nan 0.000 0.452 250 M N -0.121 119.333 119.600 -0.243 0.000 2.080 250 M HA -0.203 4.279 4.480 0.003 0.000 0.260 250 M C 1.961 178.074 176.300 -0.310 0.000 1.068 250 M CA 1.448 56.593 55.300 -0.258 0.000 1.109 250 M CB -0.007 32.474 32.600 -0.199 0.000 1.342 250 M HN 0.029 nan 8.290 nan 0.000 0.405 251 M N 0.164 119.588 119.600 -0.293 0.000 2.175 251 M HA -0.166 4.315 4.480 0.003 0.000 0.264 251 M C 1.923 178.024 176.300 -0.331 0.000 1.063 251 M CA 1.682 56.767 55.300 -0.360 0.000 1.119 251 M CB -1.204 31.222 32.600 -0.290 0.000 1.377 251 M HN 0.280 nan 8.290 nan 0.000 0.415 252 K N -0.120 120.119 120.400 -0.269 0.000 2.063 252 K HA -0.162 4.160 4.320 0.003 0.000 0.208 252 K C 2.154 178.564 176.600 -0.318 0.000 1.048 252 K CA 1.396 57.558 56.287 -0.208 0.000 0.928 252 K CB -0.102 32.315 32.500 -0.139 0.000 0.713 252 K HN 0.326 nan 8.250 nan 0.000 0.442 253 R N 0.055 120.185 120.500 -0.617 0.000 2.073 253 R HA -0.041 4.300 4.340 0.003 0.000 0.229 253 R C 2.398 178.656 176.300 -0.069 0.000 1.120 253 R CA 1.136 56.808 56.100 -0.714 0.000 0.967 253 R CB -0.310 29.474 30.300 -0.860 0.000 0.862 253 R HN 0.168 nan 8.270 nan 0.000 0.436 254 A N 1.202 123.935 122.820 -0.143 0.000 1.902 254 A HA -0.052 4.270 4.320 0.003 0.000 0.217 254 A C 1.410 179.015 177.584 0.034 0.000 1.181 254 A CA 0.877 52.873 52.037 -0.068 0.000 0.623 254 A CB -0.501 18.299 19.000 -0.333 0.000 0.818 254 A HN 0.056 nan 8.150 nan 0.000 0.443 258 K N 0.533 121.067 120.400 0.223 0.000 2.044 258 K HA -0.197 4.125 4.320 0.003 0.000 0.210 258 K C 1.362 178.059 176.600 0.162 0.000 1.049 258 K CA 1.916 58.318 56.287 0.192 0.000 0.927 258 K CB -0.138 32.505 32.500 0.237 0.000 0.713 258 K HN 0.438 nan 8.250 nan 0.000 0.443 259 E N 0.564 120.865 120.200 0.169 0.000 2.274 259 E HA -0.115 4.237 4.350 0.003 0.000 0.194 259 E C 1.935 178.620 176.600 0.141 0.000 0.996 259 E CA 0.677 57.159 56.400 0.137 0.000 0.840 259 E CB 0.063 29.839 29.700 0.127 0.000 0.772 259 E HN 0.428 nan 8.360 nan 0.000 0.491 260 L N -0.453 120.874 121.223 0.174 0.000 2.558 260 L HA 0.109 4.450 4.340 0.003 0.000 0.225 260 L C 1.420 178.433 176.870 0.238 0.000 1.128 260 L CA 0.481 55.439 54.840 0.197 0.000 0.868 260 L CB -0.062 42.120 42.059 0.205 0.000 1.006 260 L HN 0.194 nan 8.230 nan 0.000 0.454 261 G N 0.610 109.527 108.800 0.195 0.000 2.148 261 G HA2 -0.262 3.700 3.960 0.003 0.000 0.254 261 G HA3 -0.262 3.700 3.960 0.003 0.000 0.254 261 G C 0.383 175.418 174.900 0.225 0.000 0.981 261 G CA 0.271 45.491 45.100 0.199 0.000 0.670 261 G HN 0.250 nan 8.290 nan 0.000 0.528 262 V N -2.298 117.716 119.914 0.166 0.000 2.953 262 V HA 0.750 4.871 4.120 0.003 0.000 0.304 262 V C -0.128 176.013 176.094 0.077 0.000 1.073 262 V CA -0.875 61.472 62.300 0.077 0.000 1.064 262 V CB 1.319 33.134 31.823 -0.013 0.000 1.047 262 V HN 0.040 nan 8.190 nan 0.000 0.478 263 P HA 0.300 nan 4.420 nan 0.000 0.228 263 P C 0.104 177.431 177.300 0.045 0.000 1.166 263 P CA 0.698 63.841 63.100 0.071 0.000 0.812 263 P CB 0.717 32.484 31.700 0.112 0.000 0.857 264 I N 0.023 120.623 120.570 0.050 0.000 2.692 264 I HA 0.356 4.527 4.170 0.003 0.000 0.293 264 I C -1.074 175.045 176.117 0.003 0.000 1.200 264 I CA -1.553 59.744 61.300 -0.004 0.000 1.036 264 I CB 2.293 40.272 38.000 -0.035 0.000 1.258 264 I HN -0.250 nan 8.210 nan 0.000 0.421 265 I N 4.547 125.101 120.570 -0.027 0.000 3.133 265 I HA 0.691 4.863 4.170 0.003 0.000 0.311 265 I C -0.818 175.293 176.117 -0.011 0.000 1.072 265 I CA -0.971 60.326 61.300 -0.004 0.000 1.015 265 I CB 2.143 40.157 38.000 0.024 0.000 1.233 265 I HN 0.689 nan 8.210 nan 0.000 0.473 266 M N 1.454 121.094 119.600 0.066 0.000 2.619 266 M HA 0.638 5.120 4.480 0.003 0.000 0.297 266 M C -1.511 174.895 176.300 0.177 0.000 1.229 266 M CA -0.582 54.791 55.300 0.122 0.000 0.860 266 M CB 2.250 34.998 32.600 0.245 0.000 1.741 266 M HN 0.778 nan 8.290 nan 0.000 0.462 267 H N -0.311 118.782 119.070 0.038 0.000 2.974 267 H HA 0.452 5.009 4.556 0.003 0.000 0.366 267 H C -1.968 173.396 175.328 0.060 0.000 1.155 267 H CA -0.509 55.554 56.048 0.024 0.000 1.186 267 H CB 1.800 31.558 29.762 -0.006 0.000 1.799 267 H HN 0.757 nan 8.280 nan 0.000 0.541 268 D N 4.885 125.019 120.400 -0.443 0.000 2.468 268 D HA 0.008 4.650 4.640 0.003 0.000 0.218 268 D C 0.744 176.719 176.300 -0.541 0.000 1.155 268 D CA -0.162 53.647 54.000 -0.318 0.000 0.924 268 D CB -0.094 40.565 40.800 -0.234 0.000 1.029 268 D HN 0.603 nan 8.370 nan 0.000 0.515 269 Y N 1.078 121.102 120.300 -0.460 0.000 2.293 269 Y HA -0.048 4.504 4.550 0.003 0.000 0.291 269 Y C 1.384 176.994 175.900 -0.483 0.000 1.137 269 Y CA 0.837 58.682 58.100 -0.425 0.000 1.202 269 Y CB -0.543 37.751 38.460 -0.276 0.000 0.990 269 Y HN 0.228 nan 8.280 nan 0.000 0.537 270 L N 0.425 121.144 121.223 -0.839 0.000 2.162 270 L HA -0.043 4.298 4.340 0.003 0.000 0.205 270 L C 2.593 179.208 176.870 -0.424 0.000 1.086 270 L CA 1.479 55.846 54.840 -0.789 0.000 0.778 270 L CB -0.737 40.883 42.059 -0.731 0.000 0.928 270 L HN 0.422 nan 8.230 nan 0.000 0.446 271 T N -3.574 110.790 114.554 -0.316 0.000 2.942 271 T HA 0.001 4.353 4.350 0.003 0.000 0.265 271 T C 1.873 176.464 174.700 -0.182 0.000 1.062 271 T CA 0.804 62.780 62.100 -0.207 0.000 1.139 271 T CB -0.425 68.349 68.868 -0.156 0.000 0.883 271 T HN 0.312 nan 8.240 nan 0.000 0.468 272 G N 1.337 109.996 108.800 -0.236 0.000 2.395 272 G HA2 0.442 4.404 3.960 0.003 0.000 0.214 272 G HA3 0.442 4.404 3.960 0.003 0.000 0.214 272 G C 0.855 175.726 174.900 -0.048 0.000 1.177 272 G CA 0.221 45.264 45.100 -0.095 0.000 0.794 272 G HN 1.223 nan 8.290 nan 0.000 0.532 273 G N -1.938 106.778 108.800 -0.141 0.000 2.539 273 G HA2 -0.003 3.959 3.960 0.003 0.000 0.686 273 G HA3 -0.003 3.959 3.960 0.003 0.000 0.686 273 G C 0.120 174.973 174.900 -0.078 0.000 1.258 273 G CA -0.186 44.814 45.100 -0.166 0.000 0.846 273 G HN 0.080 nan 8.290 nan 0.000 0.647 274 F N 0.572 120.526 119.950 0.006 0.000 2.171 274 F HA -0.007 4.522 4.527 0.003 0.000 0.300 274 F C 3.106 178.926 175.800 0.034 0.000 1.090 274 F CA 2.305 60.317 58.000 0.020 0.000 1.293 274 F CB -0.575 38.383 39.000 -0.070 0.000 1.013 274 F HN 0.547 nan 8.300 nan 0.000 0.486 275 T N -0.221 114.450 114.554 0.194 0.000 2.708 275 T HA -0.174 4.178 4.350 0.003 0.000 0.266 275 T C 2.322 177.066 174.700 0.074 0.000 1.037 275 T CA 1.402 63.571 62.100 0.115 0.000 1.146 275 T CB -0.682 68.233 68.868 0.080 0.000 0.865 275 T HN 0.280 nan 8.240 nan 0.000 0.435 276 A N 1.973 124.831 122.820 0.063 0.000 1.898 276 A HA -0.131 4.191 4.320 0.003 0.000 0.216 276 A C 2.265 179.824 177.584 -0.043 0.000 1.181 276 A CA 1.557 53.597 52.037 0.004 0.000 0.620 276 A CB -0.807 18.209 19.000 0.027 0.000 0.819 276 A HN 0.543 nan 8.150 nan 0.000 0.442 277 N N -0.452 118.303 118.700 0.092 0.000 2.069 277 N HA -0.154 4.588 4.740 0.003 0.000 0.191 277 N C 1.627 177.161 175.510 0.040 0.000 1.031 277 N CA 2.096 55.196 53.050 0.084 0.000 0.852 277 N CB -0.164 38.484 38.487 0.268 0.000 1.018 277 N HN 0.438 nan 8.380 nan 0.000 0.423 278 T N 0.078 114.688 114.554 0.093 0.000 2.746 278 T HA -0.056 4.296 4.350 0.003 0.000 0.267 278 T C 2.134 176.849 174.700 0.025 0.000 1.039 278 T CA 1.233 63.377 62.100 0.073 0.000 1.142 278 T CB -0.321 68.606 68.868 0.099 0.000 0.866 278 T HN 0.205 nan 8.240 nan 0.000 0.444 279 S N 1.285 116.989 115.700 0.007 0.000 2.359 279 S HA -0.069 4.402 4.470 0.003 0.000 0.224 279 S C 1.935 176.531 174.600 -0.007 0.000 1.035 279 S CA 0.865 59.061 58.200 -0.006 0.000 1.018 279 S CB -0.506 62.677 63.200 -0.027 0.000 0.876 279 S HN 0.256 nan 8.310 nan 0.000 0.448 280 L N 1.642 122.822 121.223 -0.072 0.000 2.093 280 L HA 0.044 4.385 4.340 0.003 0.000 0.208 280 L C 2.332 179.206 176.870 0.006 0.000 1.085 280 L CA 1.752 56.544 54.840 -0.080 0.000 0.755 280 L CB -0.985 40.915 42.059 -0.264 0.000 0.904 280 L HN 0.248 nan 8.230 nan 0.000 0.435 281 A N -0.381 122.430 122.820 -0.015 0.000 1.902 281 A HA -0.182 4.139 4.320 0.003 0.000 0.217 281 A C 2.267 179.842 177.584 -0.014 0.000 1.181 281 A CA 2.053 54.080 52.037 -0.017 0.000 0.623 281 A CB -0.835 18.151 19.000 -0.024 0.000 0.818 281 A HN 0.489 nan 8.150 nan 0.000 0.443 282 I N -2.127 118.446 120.570 0.005 0.000 2.226 282 I HA -0.259 3.913 4.170 0.003 0.000 0.245 282 I C 2.431 178.556 176.117 0.013 0.000 1.100 282 I CA 1.658 62.956 61.300 -0.003 0.000 1.374 282 I CB -0.380 37.625 38.000 0.007 0.000 1.057 282 I HN 0.537 nan 8.210 nan 0.000 0.413 283 Y N 0.904 121.176 120.300 -0.047 0.000 2.165 283 Y HA -0.348 4.204 4.550 0.003 0.000 0.286 283 Y C 2.704 178.592 175.900 -0.020 0.000 1.155 283 Y CA 1.728 59.808 58.100 -0.033 0.000 1.164 283 Y CB -0.401 38.036 38.460 -0.039 0.000 0.978 283 Y HN 0.194 nan 8.280 nan 0.000 0.513 284 C N 0.029 119.374 119.300 0.075 0.000 2.440 284 C HA -0.118 4.343 4.460 0.003 0.000 0.278 284 C C 2.738 177.699 174.990 -0.049 0.000 1.295 284 C CA 1.328 60.369 59.018 0.038 0.000 1.738 284 C CB -1.194 26.594 27.740 0.079 0.000 1.987 284 C HN 0.578 nan 8.230 nan 0.000 0.492 285 R N 1.827 122.244 120.500 -0.137 0.000 2.073 285 R HA -0.102 4.240 4.340 0.003 0.000 0.234 285 R C 1.464 177.682 176.300 -0.137 0.000 1.134 285 R CA 2.009 57.982 56.100 -0.211 0.000 0.952 285 R CB -0.839 29.350 30.300 -0.185 0.000 0.850 285 R HN 0.414 nan 8.270 nan 0.000 0.433 286 D N -0.422 119.881 120.400 -0.163 0.000 2.312 286 D HA -0.026 4.615 4.640 0.003 0.000 0.211 286 D C 0.395 176.572 176.300 -0.205 0.000 0.964 286 D CA 0.783 54.681 54.000 -0.170 0.000 0.877 286 D CB 0.055 40.750 40.800 -0.175 0.000 0.924 286 D HN 0.343 nan 8.370 nan 0.000 0.515 287 N N -0.840 117.706 118.700 -0.258 0.000 2.170 287 N HA 0.117 4.858 4.740 0.003 0.000 0.222 287 N C 0.886 176.361 175.510 -0.058 0.000 1.218 287 N CA 0.393 53.308 53.050 -0.224 0.000 0.889 287 N CB 1.969 40.174 38.487 -0.469 0.000 1.083 287 N HN 0.073 nan 8.380 nan 0.000 0.520 288 G N 1.600 110.423 108.800 0.039 0.000 2.160 288 G HA2 -0.266 3.696 3.960 0.003 0.000 0.251 288 G HA3 -0.266 3.696 3.960 0.003 0.000 0.251 288 G C -0.114 174.833 174.900 0.078 0.000 1.008 288 G CA 0.043 45.222 45.100 0.131 0.000 0.724 288 G HN 0.236 nan 8.290 nan 0.000 0.514 289 L N 0.252 121.557 121.223 0.137 0.000 2.312 289 L HA 0.528 4.870 4.340 0.003 0.000 0.281 289 L C 1.241 178.176 176.870 0.108 0.000 1.070 289 L CA -0.971 53.922 54.840 0.088 0.000 0.805 289 L CB 1.095 43.223 42.059 0.115 0.000 1.174 289 L HN 0.075 nan 8.230 nan 0.000 0.434 290 L N 3.732 124.930 121.223 -0.042 0.000 2.439 290 L HA 0.170 4.512 4.340 0.003 0.000 0.269 290 L C -0.353 176.456 176.870 -0.102 0.000 1.179 290 L CA -0.161 54.638 54.840 -0.069 0.000 0.828 290 L CB 0.742 42.692 42.059 -0.181 0.000 1.106 290 L HN 0.387 nan 8.230 nan 0.000 0.467 291 L N 2.823 123.957 121.223 -0.149 0.000 2.377 291 L HA 0.333 4.675 4.340 0.003 0.000 0.270 291 L C -0.573 176.107 176.870 -0.316 0.000 0.991 291 L CA -0.267 54.473 54.840 -0.167 0.000 0.851 291 L CB 0.983 42.996 42.059 -0.078 0.000 1.218 291 L HN 0.461 nan 8.230 nan 0.000 0.420 292 H N 5.356 124.117 119.070 -0.514 0.000 2.620 292 H HA 0.551 5.109 4.556 0.003 0.000 0.313 292 H C -0.810 174.388 175.328 -0.218 0.000 1.075 292 H CA -0.390 55.305 56.048 -0.588 0.000 1.397 292 H CB 0.719 29.825 29.762 -1.093 0.000 1.446 292 H HN 0.494 nan 8.280 nan 0.000 0.493 293 I N 5.836 126.020 120.570 -0.643 0.000 2.339 293 I HA 0.113 4.284 4.170 0.003 0.000 0.290 293 I C 0.151 176.058 176.117 -0.350 0.000 0.994 293 I CA -0.435 60.649 61.300 -0.360 0.000 1.191 293 I CB 0.863 38.652 38.000 -0.352 0.000 1.343 293 I HN 0.727 nan 8.210 nan 0.000 0.458 294 H N 7.488 126.447 119.070 -0.186 0.000 2.473 294 H HA 0.306 4.864 4.556 0.002 0.000 0.327 294 H C 0.372 175.655 175.328 -0.076 0.000 1.105 294 H CA -0.395 55.522 56.048 -0.219 0.000 1.280 294 H CB 1.371 31.053 29.762 -0.132 0.000 1.450 294 H HN 0.579 nan 8.280 nan 0.000 0.492 295 R N 3.152 123.439 120.500 -0.355 0.000 2.568 295 R HA 0.410 4.751 4.340 0.003 0.000 0.288 295 R C 0.181 176.505 176.300 0.041 0.000 1.077 295 R CA -0.438 55.660 56.100 -0.004 0.000 1.102 295 R CB -0.028 30.237 30.300 -0.060 0.000 1.278 295 R HN 0.375 nan 8.270 nan 0.000 0.560 296 A N 1.627 124.574 122.820 0.212 0.000 2.598 296 A HA 0.013 4.334 4.320 0.003 0.000 0.239 296 A C 0.965 178.556 177.584 0.012 0.000 1.032 296 A CA 1.050 53.197 52.037 0.183 0.000 0.760 296 A CB -0.218 18.856 19.000 0.123 0.000 0.946 296 A HN 0.878 nan 8.150 nan 0.000 0.512 297 M N 0.458 120.049 119.600 -0.016 0.000 3.007 297 M HA -0.304 4.177 4.480 0.003 0.000 0.210 297 M C 0.994 177.230 176.300 -0.107 0.000 0.585 297 M CA 1.957 57.206 55.300 -0.085 0.000 0.804 297 M CB -2.054 30.481 32.600 -0.108 0.000 2.870 297 M HN 1.275 nan 8.290 nan 0.000 0.297 298 H N -0.696 118.313 119.070 -0.101 0.000 2.387 298 H HA 0.234 4.791 4.556 0.003 0.000 0.299 298 H C 1.728 177.026 175.328 -0.049 0.000 1.099 298 H CA 2.016 58.031 56.048 -0.055 0.000 1.315 298 H CB -0.551 29.219 29.762 0.014 0.000 1.380 298 H HN 0.495 nan 8.280 nan 0.000 0.513 299 A N 1.152 123.415 122.820 -0.928 0.000 2.119 299 A HA 0.016 4.337 4.320 0.003 0.000 0.217 299 A C 2.472 179.900 177.584 -0.260 0.000 1.153 299 A CA 0.944 52.619 52.037 -0.604 0.000 0.692 299 A CB -0.699 17.936 19.000 -0.608 0.000 0.799 299 A HN 0.356 nan 8.150 nan 0.000 0.458 300 V N 0.031 119.827 119.914 -0.197 0.000 2.332 300 V HA -0.283 3.839 4.120 0.003 0.000 0.248 300 V C 2.285 178.344 176.094 -0.058 0.000 1.055 300 V CA 2.284 64.522 62.300 -0.103 0.000 1.038 300 V CB -0.559 31.213 31.823 -0.085 0.000 0.651 300 V HN 0.629 nan 8.190 nan 0.000 0.450 301 I N 0.647 121.183 120.570 -0.057 0.000 2.585 301 I HA -0.043 4.129 4.170 0.003 0.000 0.254 301 I C 1.738 177.855 176.117 -0.000 0.000 1.129 301 I CA 1.295 62.584 61.300 -0.018 0.000 1.455 301 I CB -0.176 37.821 38.000 -0.005 0.000 1.111 301 I HN 0.476 nan 8.210 nan 0.000 0.433 302 D N -0.463 119.926 120.400 -0.018 0.000 2.433 302 D HA -0.031 4.611 4.640 0.003 0.000 0.211 302 D C 1.828 178.110 176.300 -0.029 0.000 1.114 302 D CA -0.034 53.963 54.000 -0.005 0.000 0.837 302 D CB 0.044 40.880 40.800 0.060 0.000 0.984 302 D HN -0.061 nan 8.370 nan 0.000 0.505 303 R N 0.275 120.753 120.500 -0.036 0.000 2.075 303 R HA 0.087 4.429 4.340 0.003 0.000 0.226 303 R C 0.445 176.761 176.300 0.026 0.000 1.114 303 R CA 1.112 57.196 56.100 -0.026 0.000 0.972 303 R CB -0.137 30.129 30.300 -0.056 0.000 0.869 303 R HN 0.039 nan 8.270 nan 0.000 0.437 304 Q N 0.440 120.270 119.800 0.049 0.000 2.259 304 Q HA 0.105 4.446 4.340 0.003 0.000 0.249 304 Q C 0.284 176.349 176.000 0.108 0.000 0.914 304 Q CA -0.047 55.802 55.803 0.077 0.000 0.904 304 Q CB 1.436 30.226 28.738 0.087 0.000 1.213 304 Q HN 0.225 nan 8.270 nan 0.000 0.428 305 R N 2.301 122.866 120.500 0.108 0.000 2.148 305 R HA -0.126 4.215 4.340 0.003 0.000 0.227 305 R C 1.145 177.516 176.300 0.118 0.000 1.103 305 R CA 1.588 57.761 56.100 0.122 0.000 0.983 305 R CB 0.309 30.671 30.300 0.103 0.000 0.874 305 R HN 0.626 nan 8.270 nan 0.000 0.451 306 N N -1.193 117.582 118.700 0.124 0.000 2.392 306 N HA -0.092 4.649 4.740 0.003 0.000 0.177 306 N C -0.410 175.221 175.510 0.201 0.000 1.066 306 N CA 0.526 53.656 53.050 0.133 0.000 0.895 306 N CB 0.112 38.669 38.487 0.115 0.000 0.988 306 N HN 0.263 nan 8.380 nan 0.000 0.457 307 H N -1.421 117.715 119.070 0.110 0.000 3.029 307 H HA 0.571 5.129 4.556 0.003 0.000 0.358 307 H C 0.073 175.501 175.328 0.167 0.000 1.129 307 H CA 0.388 56.532 56.048 0.160 0.000 1.230 307 H CB 1.437 31.279 29.762 0.133 0.000 1.827 307 H HN 0.328 nan 8.280 nan 0.000 0.530 308 G N 2.495 111.233 108.800 -0.103 0.000 2.255 308 G HA2 -0.015 3.947 3.960 0.003 0.000 0.216 308 G HA3 -0.015 3.947 3.960 0.003 0.000 0.216 308 G C -1.534 173.367 174.900 0.001 0.000 1.307 308 G CA -0.315 44.763 45.100 -0.037 0.000 1.162 308 G HN 0.644 nan 8.290 nan 0.000 0.494 309 I N 1.048 121.608 120.570 -0.016 0.000 2.499 309 I HA 0.328 4.500 4.170 0.003 0.000 0.288 309 I C 0.243 176.396 176.117 0.061 0.000 1.048 309 I CA -0.868 60.431 61.300 -0.003 0.000 1.062 309 I CB 1.945 39.899 38.000 -0.077 0.000 1.238 309 I HN 0.674 nan 8.210 nan 0.000 0.426 310 H N 4.813 123.897 119.070 0.022 0.000 2.871 310 H HA -0.021 4.536 4.556 0.002 0.000 0.355 310 H C 0.485 175.869 175.328 0.095 0.000 1.092 310 H CA 0.735 56.834 56.048 0.084 0.000 1.420 310 H CB 1.014 30.820 29.762 0.073 0.000 1.400 310 H HN 0.649 nan 8.280 nan 0.000 0.604 311 F N 5.056 124.742 119.950 -0.440 0.000 2.202 311 F HA -0.232 4.297 4.527 0.003 0.000 0.301 311 F C 2.629 178.367 175.800 -0.103 0.000 1.082 311 F CA 1.829 59.669 58.000 -0.267 0.000 1.313 311 F CB -0.113 38.586 39.000 -0.503 0.000 1.024 311 F HN 0.680 nan 8.300 nan 0.000 0.495 312 R N -0.297 120.304 120.500 0.169 0.000 2.105 312 R HA -0.133 4.209 4.340 0.003 0.000 0.239 312 R C 1.821 178.093 176.300 -0.047 0.000 1.135 312 R CA 2.000 58.138 56.100 0.064 0.000 0.967 312 R CB -1.501 28.997 30.300 0.330 0.000 0.861 312 R HN 0.297 nan 8.270 nan 0.000 0.442 313 V N 2.048 121.971 119.914 0.015 0.000 2.379 313 V HA -0.168 3.954 4.120 0.003 0.000 0.245 313 V C 2.536 178.666 176.094 0.060 0.000 1.044 313 V CA 1.515 63.832 62.300 0.029 0.000 1.036 313 V CB -0.436 31.389 31.823 0.004 0.000 0.664 313 V HN 0.271 nan 8.190 nan 0.000 0.453 314 L N 0.245 121.458 121.223 -0.016 0.000 2.127 314 L HA -0.173 4.168 4.340 0.003 0.000 0.211 314 L C 2.697 179.474 176.870 -0.156 0.000 1.089 314 L CA 1.550 56.423 54.840 0.056 0.000 0.757 314 L CB -0.836 41.244 42.059 0.036 0.000 0.899 314 L HN 0.376 nan 8.230 nan 0.000 0.434 315 A N 0.193 122.644 122.820 -0.615 0.000 1.897 315 A HA -0.166 4.155 4.320 0.003 0.000 0.215 315 A C 2.350 179.829 177.584 -0.174 0.000 1.181 315 A CA 1.313 53.041 52.037 -0.514 0.000 0.620 315 A CB -0.265 18.336 19.000 -0.665 0.000 0.821 315 A HN 0.281 nan 8.150 nan 0.000 0.443 316 K N -0.122 120.267 120.400 -0.018 0.000 2.032 316 K HA -0.131 4.191 4.320 0.003 0.000 0.209 316 K C 2.325 178.973 176.600 0.081 0.000 1.048 316 K CA 1.234 57.631 56.287 0.183 0.000 0.927 316 K CB -0.392 32.250 32.500 0.237 0.000 0.712 316 K HN 0.433 nan 8.250 nan 0.000 0.441 317 A N 2.035 124.883 122.820 0.047 0.000 1.908 317 A HA -0.180 4.142 4.320 0.003 0.000 0.218 317 A C 2.088 179.653 177.584 -0.031 0.000 1.181 317 A CA 1.217 53.215 52.037 -0.065 0.000 0.627 317 A CB -0.629 18.308 19.000 -0.105 0.000 0.818 317 A HN 0.261 nan 8.150 nan 0.000 0.445 318 L N -0.370 120.863 121.223 0.015 0.000 2.056 318 L HA -0.142 4.200 4.340 0.003 0.000 0.207 318 L C 2.489 179.229 176.870 -0.216 0.000 1.078 318 L CA 2.378 57.107 54.840 -0.184 0.000 0.749 318 L CB -0.916 40.758 42.059 -0.641 0.000 0.901 318 L HN 0.560 nan 8.230 nan 0.000 0.433 319 R N -0.467 119.887 120.500 -0.243 0.000 2.103 319 R HA -0.217 4.125 4.340 0.003 0.000 0.242 319 R C 2.340 178.481 176.300 -0.266 0.000 1.142 319 R CA 2.122 58.023 56.100 -0.331 0.000 0.960 319 R CB -0.158 29.785 30.300 -0.594 0.000 0.858 319 R HN 0.369 nan 8.270 nan 0.000 0.439 320 M N -0.919 118.537 119.600 -0.239 0.000 2.099 320 M HA -0.131 4.350 4.480 0.003 0.000 0.262 320 M C 2.538 178.749 176.300 -0.148 0.000 1.067 320 M CA 1.869 56.943 55.300 -0.377 0.000 1.124 320 M CB -0.252 31.861 32.600 -0.811 0.000 1.353 320 M HN 0.167 nan 8.290 nan 0.000 0.410 321 S N -0.357 115.305 115.700 -0.063 0.000 2.383 321 S HA 0.101 4.573 4.470 0.003 0.000 0.227 321 S C 0.828 175.456 174.600 0.047 0.000 1.026 321 S CA 1.176 59.431 58.200 0.092 0.000 0.981 321 S CB -0.310 63.022 63.200 0.221 0.000 0.818 321 S HN 0.661 nan 8.310 nan 0.000 0.472 322 G N -1.509 107.268 108.800 -0.039 0.000 2.957 322 G HA2 0.418 4.380 3.960 0.003 0.000 0.636 322 G HA3 0.418 4.380 3.960 0.003 0.000 0.636 322 G C -0.349 174.483 174.900 -0.115 0.000 1.401 322 G CA -0.460 44.594 45.100 -0.076 0.000 0.941 322 G HN 1.008 nan 8.290 nan 0.000 0.610 323 G N 0.604 109.313 108.800 -0.152 0.000 2.733 323 G HA2 0.591 4.553 3.960 0.003 0.000 0.297 323 G HA3 0.591 4.553 3.960 0.003 0.000 0.297 323 G C -0.094 174.717 174.900 -0.148 0.000 1.452 323 G CA 0.133 45.130 45.100 -0.171 0.000 0.940 323 G HN 0.342 nan 8.290 nan 0.000 0.547 324 D N -0.106 120.212 120.400 -0.137 0.000 2.213 324 D HA 0.066 4.708 4.640 0.003 0.000 0.205 324 D C 0.442 176.753 176.300 0.018 0.000 0.961 324 D CA 1.148 55.105 54.000 -0.073 0.000 0.853 324 D CB 0.283 41.032 40.800 -0.084 0.000 0.967 324 D HN 0.605 nan 8.370 nan 0.000 0.496 325 H N -0.979 117.961 119.070 -0.216 0.000 2.747 325 H HA 0.561 5.118 4.556 0.003 0.000 0.371 325 H C -1.098 174.030 175.328 -0.333 0.000 1.161 325 H CA -1.114 54.786 56.048 -0.248 0.000 1.167 325 H CB 2.655 32.270 29.762 -0.246 0.000 1.732 325 H HN -0.136 nan 8.280 nan 0.000 0.544 326 L N 1.673 122.823 121.223 -0.122 0.000 2.493 326 L HA 0.226 4.568 4.340 0.003 0.000 0.265 326 L C -0.836 176.013 176.870 -0.035 0.000 0.954 326 L CA -0.376 54.382 54.840 -0.137 0.000 0.844 326 L CB 1.546 43.528 42.059 -0.127 0.000 1.302 326 L HN 0.720 nan 8.230 nan 0.000 0.405 327 H N 2.555 121.499 119.070 -0.209 0.000 2.928 327 H HA 0.163 4.721 4.556 0.002 0.000 0.338 327 H C 0.281 175.518 175.328 -0.151 0.000 1.047 327 H CA 0.787 56.717 56.048 -0.197 0.000 1.435 327 H CB 0.956 30.534 29.762 -0.307 0.000 1.428 327 H HN 0.762 nan 8.280 nan 0.000 0.590 328 S N 1.706 117.409 115.700 0.006 0.000 2.603 328 S HA 0.288 4.760 4.470 0.003 0.000 0.232 328 S C 0.996 175.720 174.600 0.208 0.000 1.016 328 S CA 0.038 58.373 58.200 0.225 0.000 0.976 328 S CB 0.963 64.381 63.200 0.363 0.000 0.921 328 S HN 1.098 nan 8.310 nan 0.000 0.516 329 G N 1.437 110.237 108.800 0.000 0.000 2.829 329 G HA2 -0.156 3.805 3.960 0.003 0.000 0.628 329 G HA3 -0.156 3.805 3.960 0.003 0.000 0.628 329 G C 0.353 175.313 174.900 0.099 0.000 1.412 329 G CA 0.222 45.339 45.100 0.028 0.000 0.864 329 G HN 1.046 nan 8.290 nan 0.000 0.544 330 T N -3.477 111.110 114.554 0.055 0.000 2.969 330 T HA 0.438 4.789 4.350 0.003 0.000 0.250 330 T C 1.843 176.605 174.700 0.103 0.000 1.021 330 T CA 1.384 63.528 62.100 0.073 0.000 1.003 330 T CB 0.411 69.212 68.868 -0.112 0.000 1.040 330 T HN 2.282 nan 8.240 nan 0.000 0.492 331 V N 0.741 120.687 119.914 0.053 0.000 0.481 331 V HA -0.328 3.794 4.120 0.003 0.000 0.092 331 V C 2.020 178.121 176.094 0.012 0.000 2.400 331 V CA 1.963 64.277 62.300 0.023 0.000 3.646 331 V CB -1.918 29.899 31.823 -0.010 0.000 0.927 331 V HN 0.736 nan 8.190 nan 0.000 0.973 332 V N -1.379 118.516 119.914 -0.032 0.000 3.621 332 V HA 0.711 4.832 4.120 0.003 0.000 0.285 332 V C 1.228 177.234 176.094 -0.147 0.000 1.346 332 V CA 1.255 63.527 62.300 -0.047 0.000 1.104 332 V CB 0.086 31.887 31.823 -0.037 0.000 0.913 332 V HN 0.895 nan 8.190 nan 0.000 0.432 333 G N 1.449 110.108 108.800 -0.234 0.000 2.574 333 G HA2 0.283 4.244 3.960 0.003 0.000 0.248 333 G HA3 0.283 4.244 3.960 0.003 0.000 0.248 333 G C 0.735 175.334 174.900 -0.501 0.000 1.422 333 G CA 0.060 44.935 45.100 -0.375 0.000 1.051 333 G HN 0.479 nan 8.290 nan 0.000 0.560 334 K N -1.178 118.712 120.400 -0.850 0.000 2.365 334 K HA 0.172 4.493 4.320 0.003 0.000 0.197 334 K C 0.141 176.539 176.600 -0.337 0.000 1.042 334 K CA 0.308 56.056 56.287 -0.899 0.000 0.987 334 K CB -0.203 31.753 32.500 -0.907 0.000 0.779 334 K HN 0.168 nan 8.250 nan 0.000 0.484 335 L N 1.783 122.868 121.223 -0.230 0.000 2.334 335 L HA 0.313 4.654 4.340 0.003 0.000 0.272 335 L C -0.038 176.796 176.870 -0.060 0.000 1.020 335 L CA -0.919 53.847 54.840 -0.123 0.000 0.812 335 L CB 1.742 43.745 42.059 -0.093 0.000 1.264 335 L HN 0.090 nan 8.230 nan 0.000 0.439 336 E N 0.692 120.874 120.200 -0.029 0.000 2.383 336 E HA 0.502 4.854 4.350 0.003 0.000 0.264 336 E C -0.364 176.265 176.600 0.048 0.000 1.050 336 E CA -0.126 56.286 56.400 0.019 0.000 0.896 336 E CB 0.841 30.551 29.700 0.017 0.000 0.982 336 E HN 0.752 nan 8.360 nan 0.000 0.424 337 G N 4.146 112.991 108.800 0.075 0.000 2.287 337 G HA2 -0.022 3.940 3.960 0.003 0.000 0.303 337 G HA3 -0.022 3.940 3.960 0.003 0.000 0.303 337 G C -0.983 173.967 174.900 0.084 0.000 2.212 337 G CA -0.705 44.464 45.100 0.114 0.000 0.928 337 G HN 0.480 nan 8.290 nan 0.000 0.440 338 E N 2.139 122.398 120.200 0.097 0.000 2.398 338 E HA 0.126 4.477 4.350 0.003 0.000 0.263 338 E C 1.428 178.030 176.600 0.002 0.000 1.046 338 E CA -0.534 55.901 56.400 0.059 0.000 0.908 338 E CB 1.036 30.783 29.700 0.078 0.000 0.963 338 E HN 0.573 nan 8.360 nan 0.000 0.431 339 R N 2.991 123.477 120.500 -0.024 0.000 2.080 339 R HA -0.175 4.167 4.340 0.003 0.000 0.236 339 R C 1.520 177.753 176.300 -0.112 0.000 1.137 339 R CA 1.689 57.740 56.100 -0.082 0.000 0.943 339 R CB 0.026 30.287 30.300 -0.065 0.000 0.846 339 R HN 0.501 nan 8.270 nan 0.000 0.431 340 E N 0.199 120.358 120.200 -0.068 0.000 2.072 340 E HA -0.122 4.229 4.350 0.003 0.000 0.191 340 E C 2.171 178.721 176.600 -0.083 0.000 0.985 340 E CA 1.079 57.435 56.400 -0.073 0.000 0.801 340 E CB -0.359 29.316 29.700 -0.041 0.000 0.750 340 E HN 0.213 nan 8.360 nan 0.000 0.452 341 V N 1.546 121.440 119.914 -0.033 0.000 2.252 341 V HA -0.291 3.830 4.120 0.003 0.000 0.249 341 V C 2.390 178.342 176.094 -0.236 0.000 1.056 341 V CA 2.369 64.683 62.300 0.024 0.000 1.022 341 V CB -0.978 30.969 31.823 0.207 0.000 0.641 341 V HN 0.298 nan 8.190 nan 0.000 0.445 342 T N 0.184 114.480 114.554 -0.429 0.000 2.777 342 T HA -0.100 4.251 4.350 0.003 0.000 0.266 342 T C 1.892 176.124 174.700 -0.779 0.000 1.040 342 T CA 1.463 62.960 62.100 -1.004 0.000 1.141 342 T CB -0.306 68.287 68.868 -0.457 0.000 0.868 342 T HN 0.294 nan 8.240 nan 0.000 0.444 343 L N 0.731 121.706 121.223 -0.414 0.000 2.042 343 L HA -0.058 4.283 4.340 0.003 0.000 0.210 343 L C 2.989 179.746 176.870 -0.188 0.000 1.076 343 L CA 1.405 56.077 54.840 -0.280 0.000 0.749 343 L CB -1.034 40.906 42.059 -0.197 0.000 0.893 343 L HN 0.366 nan 8.230 nan 0.000 0.432 344 G N 0.880 109.584 108.800 -0.160 0.000 2.433 344 G HA2 -0.316 3.645 3.960 0.003 0.000 0.216 344 G HA3 -0.316 3.645 3.960 0.003 0.000 0.216 344 G C 1.305 176.250 174.900 0.075 0.000 1.186 344 G CA 1.040 46.122 45.100 -0.029 0.000 0.779 344 G HN 0.481 nan 8.290 nan 0.000 0.543 345 F N 0.664 120.699 119.950 0.141 0.000 2.456 345 F HA 0.238 4.767 4.527 0.002 0.000 0.298 345 F C 2.195 178.087 175.800 0.153 0.000 1.104 345 F CA -0.038 58.064 58.000 0.171 0.000 1.435 345 F CB -0.920 38.229 39.000 0.249 0.000 1.078 345 F HN -0.008 nan 8.300 nan 0.000 0.546 346 V N 1.436 121.453 119.914 0.171 0.000 2.343 346 V HA -0.270 3.851 4.120 0.003 0.000 0.247 346 V C 2.141 178.321 176.094 0.144 0.000 1.051 346 V CA 2.345 64.764 62.300 0.197 0.000 1.036 346 V CB -0.715 31.167 31.823 0.098 0.000 0.654 346 V HN 0.233 nan 8.190 nan 0.000 0.451 347 D N 0.104 120.565 120.400 0.101 0.000 2.117 347 D HA -0.134 4.507 4.640 0.003 0.000 0.197 347 D C 2.104 178.499 176.300 0.159 0.000 0.987 347 D CA 1.198 55.262 54.000 0.107 0.000 0.829 347 D CB -0.307 40.544 40.800 0.084 0.000 0.961 347 D HN 0.339 nan 8.370 nan 0.000 0.460 348 L N -0.187 121.167 121.223 0.217 0.000 2.131 348 L HA -0.117 4.225 4.340 0.003 0.000 0.210 348 L C 2.444 179.428 176.870 0.190 0.000 1.092 348 L CA 0.750 55.783 54.840 0.322 0.000 0.759 348 L CB -0.268 41.995 42.059 0.341 0.000 0.903 348 L HN 0.054 nan 8.230 nan 0.000 0.435 349 M N -1.331 118.323 119.600 0.090 0.000 2.236 349 M HA -0.104 4.377 4.480 0.003 0.000 0.266 349 M C 2.254 178.455 176.300 -0.165 0.000 1.070 349 M CA 1.580 56.837 55.300 -0.072 0.000 1.137 349 M CB -0.077 32.551 32.600 0.047 0.000 1.378 349 M HN 0.116 nan 8.290 nan 0.000 0.426 350 R N -0.559 119.909 120.500 -0.053 0.000 2.167 350 R HA 0.102 4.444 4.340 0.003 0.000 0.201 350 R C -0.024 176.252 176.300 -0.040 0.000 1.024 350 R CA 0.293 56.366 56.100 -0.045 0.000 1.053 350 R CB 0.273 30.588 30.300 0.025 0.000 0.987 350 R HN 0.251 nan 8.270 nan 0.000 0.493 351 D N 0.107 120.521 120.400 0.022 0.000 2.388 351 D HA 0.013 4.654 4.640 0.003 0.000 0.254 351 D C 0.288 176.687 176.300 0.164 0.000 1.111 351 D CA -0.117 53.942 54.000 0.098 0.000 0.993 351 D CB 1.137 42.024 40.800 0.144 0.000 1.118 351 D HN -0.131 nan 8.370 nan 0.000 0.502 352 D N -1.252 119.275 120.400 0.212 0.000 2.240 352 D HA -0.073 4.569 4.640 0.003 0.000 0.206 352 D C -0.667 175.886 176.300 0.422 0.000 0.963 352 D CA 0.595 54.774 54.000 0.299 0.000 0.863 352 D CB 0.272 41.200 40.800 0.212 0.000 0.973 352 D HN 0.308 nan 8.370 nan 0.000 0.501 353 Y N -0.185 120.234 120.300 0.198 0.000 2.330 353 Y HA 0.432 4.983 4.550 0.002 0.000 0.324 353 Y C -1.729 174.245 175.900 0.123 0.000 1.093 353 Y CA -0.942 57.239 58.100 0.135 0.000 1.103 353 Y CB 1.556 40.066 38.460 0.084 0.000 1.183 353 Y HN -0.330 nan 8.280 nan 0.000 0.433 354 V N 6.022 125.834 119.914 -0.170 0.000 2.409 354 V HA 0.326 4.447 4.120 0.003 0.000 0.290 354 V C -0.395 175.591 176.094 -0.179 0.000 1.017 354 V CA -0.984 61.283 62.300 -0.055 0.000 0.841 354 V CB 1.344 33.199 31.823 0.053 0.000 1.003 354 V HN 0.668 nan 8.190 nan 0.000 0.426 355 E N 2.888 123.051 120.200 -0.061 0.000 2.383 355 E HA 0.118 4.470 4.350 0.003 0.000 0.264 355 E C 0.170 176.756 176.600 -0.023 0.000 1.050 355 E CA -0.377 56.000 56.400 -0.038 0.000 0.896 355 E CB 1.063 30.800 29.700 0.063 0.000 0.982 355 E HN 0.573 nan 8.360 nan 0.000 0.424 356 K N 2.053 122.442 120.400 -0.018 0.000 2.569 356 K HA -0.162 4.159 4.320 0.003 0.000 0.280 356 K C -0.571 176.007 176.600 -0.035 0.000 0.984 356 K CA 0.777 57.053 56.287 -0.019 0.000 1.064 356 K CB 0.284 32.775 32.500 -0.014 0.000 0.866 356 K HN 0.325 nan 8.250 nan 0.000 0.492 357 D N 3.782 124.145 120.400 -0.062 0.000 2.362 357 D HA 0.141 4.783 4.640 0.003 0.000 0.232 357 D C 0.166 176.392 176.300 -0.124 0.000 1.329 357 D CA -0.483 53.474 54.000 -0.072 0.000 0.944 357 D CB 0.591 41.368 40.800 -0.039 0.000 1.471 357 D HN 0.491 nan 8.370 nan 0.000 0.533 358 R N 0.848 121.241 120.500 -0.178 0.000 2.189 358 R HA -0.043 4.299 4.340 0.003 0.000 0.223 358 R C 1.760 177.949 176.300 -0.185 0.000 1.092 358 R CA 1.019 56.954 56.100 -0.275 0.000 0.989 358 R CB -0.402 29.711 30.300 -0.312 0.000 0.876 358 R HN 0.493 nan 8.270 nan 0.000 0.457 359 S N 0.105 115.737 115.700 -0.115 0.000 2.515 359 S HA -0.017 4.454 4.470 0.003 0.000 0.231 359 S C 1.450 176.011 174.600 -0.064 0.000 0.987 359 S CA 0.490 58.643 58.200 -0.077 0.000 0.936 359 S CB 0.058 63.224 63.200 -0.056 0.000 0.766 359 S HN 0.246 nan 8.310 nan 0.000 0.528 360 R N 0.120 120.579 120.500 -0.067 0.000 2.577 360 R HA 0.321 4.663 4.340 0.003 0.000 0.344 360 R C 1.082 177.362 176.300 -0.033 0.000 1.037 360 R CA 0.287 56.359 56.100 -0.047 0.000 1.102 360 R CB 0.452 30.727 30.300 -0.041 0.000 1.313 360 R HN 0.499 nan 8.270 nan 0.000 0.561 361 G N 1.784 110.540 108.800 -0.072 0.000 2.143 361 G HA2 -0.269 3.692 3.960 0.003 0.000 0.248 361 G HA3 -0.269 3.692 3.960 0.003 0.000 0.248 361 G C 0.139 175.059 174.900 0.032 0.000 0.991 361 G CA -0.127 44.946 45.100 -0.045 0.000 0.689 361 G HN 0.294 nan 8.290 nan 0.000 0.522 362 I N 0.856 121.407 120.570 -0.031 0.000 2.281 362 I HA 0.310 4.481 4.170 0.003 0.000 0.293 362 I C 1.252 177.343 176.117 -0.044 0.000 1.085 362 I CA -0.888 60.434 61.300 0.036 0.000 1.257 362 I CB 0.386 38.401 38.000 0.026 0.000 1.430 362 I HN 0.062 nan 8.210 nan 0.000 0.489 363 Y N 5.087 125.277 120.300 -0.182 0.000 2.475 363 Y HA 0.137 4.688 4.550 0.002 0.000 0.289 363 Y C 0.307 175.889 175.900 -0.530 0.000 1.121 363 Y CA 0.592 58.459 58.100 -0.388 0.000 1.257 363 Y CB 0.001 38.095 38.460 -0.610 0.000 1.026 363 Y HN 0.301 nan 8.280 nan 0.000 0.555 364 F N -1.618 118.432 119.950 0.167 0.000 2.576 364 F HA 0.374 4.903 4.527 0.003 0.000 0.313 364 F C 0.297 176.080 175.800 -0.030 0.000 1.078 364 F CA -1.816 56.227 58.000 0.071 0.000 0.921 364 F CB 0.950 39.984 39.000 0.058 0.000 1.232 364 F HN -0.491 nan 8.300 nan 0.000 0.459 365 T N 1.929 116.557 114.554 0.124 0.000 2.902 365 T HA 0.186 4.537 4.350 0.003 0.000 0.301 365 T C -0.352 174.242 174.700 -0.175 0.000 1.012 365 T CA 0.116 62.167 62.100 -0.082 0.000 1.151 365 T CB 0.386 69.189 68.868 -0.108 0.000 0.946 365 T HN 0.434 nan 8.240 nan 0.000 0.542 366 Q N 2.821 122.430 119.800 -0.318 0.000 2.341 366 Q HA 0.334 4.676 4.340 0.003 0.000 0.268 366 Q C -1.448 174.226 176.000 -0.542 0.000 1.013 366 Q CA -0.672 54.881 55.803 -0.417 0.000 0.798 366 Q CB 1.231 29.743 28.738 -0.376 0.000 1.253 366 Q HN 0.486 nan 8.270 nan 0.000 0.457 367 D N 4.005 124.130 120.400 -0.458 0.000 2.392 367 D HA 0.259 4.901 4.640 0.003 0.000 0.228 367 D C -1.106 175.072 176.300 -0.203 0.000 1.074 367 D CA -0.225 53.670 54.000 -0.176 0.000 0.838 367 D CB 0.396 41.230 40.800 0.057 0.000 1.067 367 D HN 0.475 nan 8.370 nan 0.000 0.511 371 M N 3.764 123.439 119.600 0.125 0.000 2.248 371 M HA 0.206 4.687 4.480 0.003 0.000 0.345 371 M C -2.598 173.676 176.300 -0.043 0.000 1.243 371 M CA -0.725 54.605 55.300 0.050 0.000 1.090 371 M CB 0.253 32.913 32.600 0.100 0.000 1.683 371 M HN -0.157 nan 8.290 nan 0.000 0.450 372 P HA 0.102 nan 4.420 nan 0.000 0.267 372 P C -0.502 176.698 177.300 -0.167 0.000 1.200 372 P CA -0.021 63.031 63.100 -0.081 0.000 0.772 372 P CB 0.322 31.985 31.700 -0.062 0.000 0.855 373 G N 1.143 109.865 108.800 -0.130 0.000 2.503 373 G HA2 0.423 4.384 3.960 0.003 0.000 0.257 373 G HA3 0.423 4.384 3.960 0.003 0.000 0.257 373 G C -0.759 174.064 174.900 -0.129 0.000 1.214 373 G CA -0.369 44.631 45.100 -0.167 0.000 0.839 373 G HN 0.351 nan 8.290 nan 0.000 0.559 374 V N 3.146 122.967 119.914 -0.155 0.000 2.427 374 V HA 0.298 4.419 4.120 0.003 0.000 0.286 374 V C 0.523 176.585 176.094 -0.052 0.000 1.034 374 V CA -0.649 61.585 62.300 -0.110 0.000 0.893 374 V CB 1.541 33.265 31.823 -0.165 0.000 0.982 374 V HN 0.843 nan 8.190 nan 0.000 0.452 375 M N 8.934 128.524 119.600 -0.016 0.000 2.227 375 M HA 0.283 4.764 4.480 0.003 0.000 0.349 375 M C -2.276 173.966 176.300 -0.095 0.000 1.443 375 M CA -1.328 53.943 55.300 -0.049 0.000 1.110 375 M CB 1.036 33.589 32.600 -0.079 0.000 1.773 375 M HN 0.379 nan 8.290 nan 0.000 0.463 376 P HA 0.105 nan 4.420 nan 0.000 0.271 376 P C -1.254 175.888 177.300 -0.263 0.000 1.216 376 P CA -0.220 62.833 63.100 -0.078 0.000 0.771 376 P CB 0.760 32.499 31.700 0.065 0.000 0.864 377 V N 3.145 122.875 119.914 -0.306 0.000 2.350 377 V HA 0.471 4.592 4.120 0.003 0.000 0.285 377 V C 0.478 176.264 176.094 -0.514 0.000 1.014 377 V CA -0.813 61.220 62.300 -0.445 0.000 0.831 377 V CB 1.133 32.679 31.823 -0.462 0.000 1.000 377 V HN 0.678 nan 8.190 nan 0.000 0.433 378 A N 3.918 126.377 122.820 -0.601 0.000 2.269 378 A HA 0.791 5.112 4.320 0.003 0.000 0.302 378 A C 0.104 177.421 177.584 -0.446 0.000 1.266 378 A CA -0.164 51.548 52.037 -0.542 0.000 0.894 378 A CB 0.846 19.379 19.000 -0.778 0.000 1.147 378 A HN 0.811 nan 8.150 nan 0.000 0.537 379 S N 1.740 117.242 115.700 -0.330 0.000 2.533 379 S HA 0.755 5.227 4.470 0.003 0.000 0.271 379 S C -0.513 173.974 174.600 -0.187 0.000 1.143 379 S CA 0.369 58.402 58.200 -0.279 0.000 0.891 379 S CB 1.302 64.386 63.200 -0.193 0.000 1.105 379 S HN 2.555 nan 8.310 nan 0.000 0.468 380 G N 1.798 110.470 108.800 -0.212 0.000 3.152 380 G HA2 0.448 4.409 3.960 0.003 0.000 0.666 380 G HA3 0.448 4.409 3.960 0.003 0.000 0.666 380 G C 0.791 175.525 174.900 -0.277 0.000 1.205 380 G CA 0.251 45.242 45.100 -0.181 0.000 1.178 380 G HN 2.119 nan 8.290 nan 0.000 0.510 381 G N 0.372 109.029 108.800 -0.239 0.000 2.198 381 G HA2 -0.015 3.947 3.960 0.003 0.000 0.260 381 G HA3 -0.015 3.947 3.960 0.003 0.000 0.260 381 G C 0.594 175.424 174.900 -0.116 0.000 1.025 381 G CA 1.036 45.973 45.100 -0.270 0.000 0.769 381 G HN 2.267 nan 8.290 nan 0.000 0.507 382 I N -2.141 118.353 120.570 -0.127 0.000 2.607 382 I HA 0.957 5.128 4.170 0.003 0.000 0.305 382 I C 0.213 176.517 176.117 0.312 0.000 0.995 382 I CA -1.372 59.922 61.300 -0.010 0.000 1.148 382 I CB 1.689 39.546 38.000 -0.239 0.000 1.323 382 I HN 0.328 nan 8.210 nan 0.000 0.461 383 H N 1.550 120.992 119.070 0.619 0.000 2.959 383 H HA 0.468 5.025 4.556 0.003 0.000 0.296 383 H C 0.592 176.071 175.328 0.251 0.000 1.421 383 H CA -0.408 55.792 56.048 0.253 0.000 1.206 383 H CB 0.614 30.266 29.762 -0.184 0.000 1.891 383 H HN 0.347 nan 8.280 nan 0.000 0.573 384 V N -2.873 117.203 119.914 0.270 0.000 2.469 384 V HA -0.190 3.932 4.120 0.003 0.000 0.251 384 V C 1.252 177.342 176.094 -0.005 0.000 1.064 384 V CA 1.623 63.920 62.300 -0.003 0.000 1.066 384 V CB -1.198 30.535 31.823 -0.151 0.000 0.667 384 V HN 0.761 nan 8.190 nan 0.000 0.461 385 W N -0.198 121.244 121.300 0.237 0.000 2.525 385 W HA 0.059 4.720 4.660 0.003 0.000 0.259 385 W C 2.553 179.025 176.519 -0.079 0.000 1.253 385 W CA 1.025 58.408 57.345 0.063 0.000 1.262 385 W CB -0.469 29.057 29.460 0.109 0.000 1.122 385 W HN 0.347 nan 8.180 nan 0.000 0.607 386 H N -0.667 118.509 119.070 0.176 0.000 2.555 386 H HA 0.007 4.564 4.556 0.003 0.000 0.269 386 H C 1.851 177.270 175.328 0.151 0.000 0.988 386 H CA 0.950 57.065 56.048 0.112 0.000 1.178 386 H CB -0.338 29.434 29.762 0.017 0.000 1.373 386 H HN 0.191 nan 8.280 nan 0.000 0.588 387 M N 1.521 121.265 119.600 0.241 0.000 2.080 387 M HA -0.062 4.419 4.480 0.003 0.000 0.260 387 M C -0.947 175.449 176.300 0.160 0.000 1.068 387 M CA 1.547 56.963 55.300 0.194 0.000 1.109 387 M CB -0.804 31.848 32.600 0.086 0.000 1.342 387 M HN 0.039 nan 8.290 nan 0.000 0.405 388 P HA -0.061 nan 4.420 nan 0.000 0.216 388 P C 1.116 178.489 177.300 0.121 0.000 1.153 388 P CA 2.153 65.321 63.100 0.114 0.000 0.848 388 P CB -0.334 31.433 31.700 0.111 0.000 0.787 389 A N -0.689 122.220 122.820 0.148 0.000 1.902 389 A HA -0.150 4.172 4.320 0.003 0.000 0.217 389 A C 2.218 179.882 177.584 0.133 0.000 1.181 389 A CA 1.388 53.501 52.037 0.127 0.000 0.623 389 A CB -1.640 17.450 19.000 0.150 0.000 0.818 389 A HN 0.102 nan 8.150 nan 0.000 0.443 390 L N -0.560 120.781 121.223 0.197 0.000 2.046 390 L HA -0.152 4.189 4.340 0.003 0.000 0.208 390 L C 2.502 179.547 176.870 0.291 0.000 1.077 390 L CA 1.080 56.094 54.840 0.290 0.000 0.747 390 L CB -0.577 41.639 42.059 0.261 0.000 0.896 390 L HN 0.239 nan 8.230 nan 0.000 0.432 391 V N -0.404 119.624 119.914 0.190 0.000 2.407 391 V HA -0.245 3.876 4.120 0.003 0.000 0.248 391 V C 2.571 178.730 176.094 0.108 0.000 1.055 391 V CA 1.743 64.133 62.300 0.149 0.000 1.049 391 V CB -0.523 31.364 31.823 0.106 0.000 0.662 391 V HN 0.484 nan 8.190 nan 0.000 0.455 392 E N 0.345 120.590 120.200 0.076 0.000 2.072 392 E HA -0.183 4.168 4.350 0.003 0.000 0.191 392 E C 2.172 178.755 176.600 -0.030 0.000 0.985 392 E CA 1.488 57.905 56.400 0.027 0.000 0.801 392 E CB -0.092 29.623 29.700 0.025 0.000 0.750 392 E HN 0.610 nan 8.360 nan 0.000 0.452 393 I N -0.345 120.175 120.570 -0.082 0.000 2.163 393 I HA -0.245 3.926 4.170 0.003 0.000 0.240 393 I C 1.972 177.849 176.117 -0.400 0.000 1.081 393 I CA 1.162 62.270 61.300 -0.320 0.000 1.353 393 I CB -0.202 37.469 38.000 -0.549 0.000 1.054 393 I HN 0.034 nan 8.210 nan 0.000 0.407 394 F N 0.234 120.181 119.950 -0.004 0.000 2.582 394 F HA 0.326 4.855 4.527 0.002 0.000 0.290 394 F C 1.631 177.434 175.800 0.004 0.000 1.115 394 F CA 0.573 58.569 58.000 -0.006 0.000 1.445 394 F CB -0.618 38.375 39.000 -0.011 0.000 1.126 394 F HN 0.149 nan 8.300 nan 0.000 0.574 395 G N 0.782 109.679 108.800 0.162 0.000 2.645 395 G HA2 -0.299 3.662 3.960 0.003 0.000 0.246 395 G HA3 -0.299 3.662 3.960 0.003 0.000 0.246 395 G C 0.264 175.237 174.900 0.122 0.000 1.322 395 G CA 0.206 45.374 45.100 0.113 0.000 0.898 395 G HN 0.170 nan 8.290 nan 0.000 0.573 396 D N 0.506 120.959 120.400 0.088 0.000 2.234 396 D HA 0.083 4.725 4.640 0.003 0.000 0.205 396 D C 0.867 177.206 176.300 0.065 0.000 0.962 396 D CA 1.088 55.132 54.000 0.074 0.000 0.855 396 D CB -0.083 40.758 40.800 0.068 0.000 0.951 396 D HN 0.358 nan 8.370 nan 0.000 0.500 397 D N 0.851 121.295 120.400 0.073 0.000 2.619 397 D HA 0.470 5.112 4.640 0.003 0.000 0.224 397 D C -0.363 175.957 176.300 0.034 0.000 1.133 397 D CA 0.122 54.154 54.000 0.054 0.000 1.017 397 D CB 0.191 41.027 40.800 0.060 0.000 1.077 397 D HN 0.014 nan 8.370 nan 0.000 0.503 398 A N 0.334 123.144 122.820 -0.017 0.000 2.608 398 A HA 0.508 4.829 4.320 0.003 0.000 0.292 398 A C -1.190 176.302 177.584 -0.153 0.000 1.066 398 A CA -0.768 51.193 52.037 -0.127 0.000 0.676 398 A CB 1.469 20.348 19.000 -0.202 0.000 1.277 398 A HN 0.387 nan 8.150 nan 0.000 0.413 399 C N 2.241 121.393 119.300 -0.246 0.000 2.322 399 C HA 0.754 5.216 4.460 0.003 0.000 0.324 399 C C -0.709 174.138 174.990 -0.238 0.000 1.284 399 C CA -0.563 58.351 59.018 -0.173 0.000 1.606 399 C CB -1.159 26.467 27.740 -0.190 0.000 2.251 399 C HN 0.647 nan 8.230 nan 0.000 0.502 400 L N 6.783 127.920 121.223 -0.143 0.000 2.287 400 L HA 0.496 4.838 4.340 0.003 0.000 0.287 400 L C -0.079 176.644 176.870 -0.244 0.000 1.022 400 L CA -0.074 54.630 54.840 -0.227 0.000 0.814 400 L CB 1.016 43.062 42.059 -0.021 0.000 1.217 400 L HN 0.638 nan 8.230 nan 0.000 0.420 401 Q N 3.625 123.129 119.800 -0.494 0.000 2.316 401 Q HA 0.524 4.866 4.340 0.003 0.000 0.264 401 Q C -1.460 174.170 176.000 -0.617 0.000 0.987 401 Q CA -0.469 55.121 55.803 -0.355 0.000 0.852 401 Q CB 2.536 31.141 28.738 -0.222 0.000 1.287 401 Q HN 0.428 nan 8.270 nan 0.000 0.448 402 F N 0.916 120.836 119.950 -0.051 0.000 2.552 402 F HA 0.341 4.870 4.527 0.003 0.000 0.369 402 F C 0.852 176.629 175.800 -0.038 0.000 1.112 402 F CA -0.643 57.327 58.000 -0.050 0.000 1.129 402 F CB 1.258 40.235 39.000 -0.038 0.000 1.360 402 F HN 0.751 nan 8.300 nan 0.000 0.473 403 G N 1.366 110.201 108.800 0.058 0.000 2.610 403 G HA2 0.054 4.016 3.960 0.003 0.000 0.215 403 G HA3 0.054 4.016 3.960 0.003 0.000 0.215 403 G C 1.785 176.728 174.900 0.072 0.000 1.243 403 G CA 0.609 45.738 45.100 0.049 0.000 0.847 403 G HN 0.717 nan 8.290 nan 0.000 0.560 404 G N 0.682 109.515 108.800 0.056 0.000 2.450 404 G HA2 0.054 4.016 3.960 0.003 0.000 0.220 404 G HA3 0.054 4.016 3.960 0.003 0.000 0.220 404 G C 1.653 176.589 174.900 0.061 0.000 1.130 404 G CA 1.361 46.510 45.100 0.082 0.000 0.760 404 G HN 0.688 nan 8.290 nan 0.000 0.557 405 G N -0.808 107.971 108.800 -0.035 0.000 2.679 405 G HA2 0.145 4.106 3.960 0.003 0.000 0.212 405 G HA3 0.145 4.106 3.960 0.003 0.000 0.212 405 G C 1.440 176.423 174.900 0.139 0.000 1.137 405 G CA 1.526 46.516 45.100 -0.183 0.000 0.787 405 G HN 0.412 nan 8.290 nan 0.000 0.534 406 T N 0.196 114.870 114.554 0.199 0.000 3.138 406 T HA 0.101 4.452 4.350 0.003 0.000 0.245 406 T C 1.945 176.769 174.700 0.206 0.000 0.982 406 T CA -0.100 62.115 62.100 0.191 0.000 1.134 406 T CB -0.010 68.923 68.868 0.109 0.000 1.032 406 T HN 0.061 nan 8.240 nan 0.000 0.442 407 L N 1.534 122.854 121.223 0.162 0.000 2.610 407 L HA 0.284 4.626 4.340 0.003 0.000 0.232 407 L C 2.200 179.188 176.870 0.197 0.000 1.149 407 L CA 0.737 55.660 54.840 0.138 0.000 0.872 407 L CB -0.192 41.913 42.059 0.076 0.000 0.992 407 L HN 0.357 nan 8.230 nan 0.000 0.447 408 G N -3.029 105.962 108.800 0.318 0.000 3.126 408 G HA2 -0.064 3.898 3.960 0.003 0.000 0.224 408 G HA3 -0.064 3.898 3.960 0.003 0.000 0.224 408 G C 0.544 175.653 174.900 0.348 0.000 1.142 408 G CA -0.295 45.039 45.100 0.391 0.000 0.759 408 G HN 0.263 nan 8.290 nan 0.000 0.550 409 H N 1.851 121.069 119.070 0.248 0.000 2.897 409 H HA 0.075 4.632 4.556 0.003 0.000 0.347 409 H C -1.126 174.163 175.328 -0.066 0.000 1.068 409 H CA -1.026 55.013 56.048 -0.015 0.000 1.426 409 H CB 2.006 31.776 29.762 0.013 0.000 1.410 409 H HN -0.011 nan 8.280 nan 0.000 0.597 410 P HA -0.131 nan 4.420 nan 0.000 0.218 410 P C 0.865 178.390 177.300 0.375 0.000 1.149 410 P CA 1.167 64.266 63.100 -0.000 0.000 0.817 410 P CB 0.068 31.665 31.700 -0.170 0.000 0.785 411 W N 0.237 121.745 121.300 0.347 0.000 3.290 411 W HA 0.503 5.165 4.660 0.003 0.000 0.287 411 W C 1.109 177.661 176.519 0.055 0.000 1.288 411 W CA 0.495 57.935 57.345 0.158 0.000 1.725 411 W CB -0.889 28.650 29.460 0.132 0.000 1.103 411 W HN 0.054 nan 8.180 nan 0.000 0.670 412 G N 0.816 109.778 108.800 0.271 0.000 2.566 412 G HA2 -0.279 3.683 3.960 0.003 0.000 0.599 412 G HA3 -0.279 3.683 3.960 0.003 0.000 0.599 412 G C 0.609 175.522 174.900 0.023 0.000 1.292 412 G CA -0.212 44.958 45.100 0.117 0.000 0.922 412 G HN -0.031 nan 8.290 nan 0.000 0.514 413 N N -0.048 118.647 118.700 -0.007 0.000 2.142 413 N HA 0.043 4.785 4.740 0.003 0.000 0.186 413 N C 2.678 178.128 175.510 -0.100 0.000 1.023 413 N CA 2.309 55.335 53.050 -0.041 0.000 0.852 413 N CB -0.604 37.853 38.487 -0.049 0.000 0.998 413 N HN 1.040 nan 8.380 nan 0.000 0.424 414 A N 1.489 124.238 122.820 -0.119 0.000 1.873 414 A HA -0.020 4.302 4.320 0.003 0.000 0.215 414 A C -0.215 177.278 177.584 -0.151 0.000 1.186 414 A CA 1.232 53.185 52.037 -0.140 0.000 0.616 414 A CB -1.444 17.469 19.000 -0.146 0.000 0.823 414 A HN 0.205 nan 8.150 nan 0.000 0.442 415 P HA -0.063 nan 4.420 nan 0.000 0.217 415 P C 1.705 178.643 177.300 -0.603 0.000 1.150 415 P CA 1.664 64.579 63.100 -0.308 0.000 0.832 415 P CB -0.315 31.273 31.700 -0.186 0.000 0.787 416 G N 0.124 108.575 108.800 -0.583 0.000 2.402 416 G HA2 -0.221 3.741 3.960 0.003 0.000 0.216 416 G HA3 -0.221 3.741 3.960 0.003 0.000 0.216 416 G C 1.642 176.467 174.900 -0.126 0.000 1.162 416 G CA 0.889 45.809 45.100 -0.301 0.000 0.777 416 G HN 0.302 nan 8.290 nan 0.000 0.539 417 A N 1.214 123.961 122.820 -0.121 0.000 1.902 417 A HA 0.289 4.611 4.320 0.003 0.000 0.217 417 A C 2.817 180.339 177.584 -0.103 0.000 1.181 417 A CA 2.210 54.192 52.037 -0.091 0.000 0.623 417 A CB -0.800 18.150 19.000 -0.083 0.000 0.818 417 A HN 0.754 nan 8.150 nan 0.000 0.443 418 A N -0.080 122.671 122.820 -0.116 0.000 1.902 418 A HA 0.152 4.473 4.320 0.003 0.000 0.217 418 A C 2.511 180.046 177.584 -0.083 0.000 1.181 418 A CA 2.114 54.099 52.037 -0.086 0.000 0.623 418 A CB -1.054 17.898 19.000 -0.080 0.000 0.818 418 A HN 1.068 nan 8.150 nan 0.000 0.443 419 A N 0.429 123.182 122.820 -0.112 0.000 1.883 419 A HA -0.269 4.052 4.320 0.003 0.000 0.217 419 A C 1.904 179.412 177.584 -0.126 0.000 1.186 419 A CA 1.993 53.978 52.037 -0.086 0.000 0.624 419 A CB -0.952 18.038 19.000 -0.016 0.000 0.822 419 A HN 0.715 nan 8.150 nan 0.000 0.444 420 N N -1.278 117.311 118.700 -0.186 0.000 2.120 420 N HA -0.169 4.573 4.740 0.003 0.000 0.188 420 N C 1.975 177.364 175.510 -0.201 0.000 1.024 420 N CA 1.371 54.220 53.050 -0.334 0.000 0.852 420 N CB -0.140 38.046 38.487 -0.501 0.000 1.003 420 N HN 0.424 nan 8.380 nan 0.000 0.424 421 R N 1.111 121.542 120.500 -0.115 0.000 2.075 421 R HA 0.000 4.342 4.340 0.003 0.000 0.232 421 R C 1.751 178.034 176.300 -0.029 0.000 1.126 421 R CA 1.008 57.073 56.100 -0.058 0.000 0.963 421 R CB -0.730 29.546 30.300 -0.040 0.000 0.858 421 R HN 0.021 nan 8.270 nan 0.000 0.435 422 V N 0.910 120.819 119.914 -0.009 0.000 2.295 422 V HA -0.224 3.898 4.120 0.003 0.000 0.246 422 V C 2.366 178.460 176.094 0.000 0.000 1.049 422 V CA 1.955 64.284 62.300 0.047 0.000 1.024 422 V CB -1.027 30.872 31.823 0.127 0.000 0.648 422 V HN 0.537 nan 8.190 nan 0.000 0.447 423 A N 0.025 122.813 122.820 -0.054 0.000 1.865 423 A HA -0.248 4.073 4.320 0.003 0.000 0.217 423 A C 2.195 179.750 177.584 -0.048 0.000 1.191 423 A CA 2.347 54.336 52.037 -0.081 0.000 0.623 423 A CB -0.739 18.172 19.000 -0.148 0.000 0.826 423 A HN 0.463 nan 8.150 nan 0.000 0.444 424 L N 0.107 121.302 121.223 -0.046 0.000 2.012 424 L HA -0.193 4.148 4.340 0.003 0.000 0.210 424 L C 2.204 179.074 176.870 -0.000 0.000 1.073 424 L CA 2.616 57.454 54.840 -0.003 0.000 0.748 424 L CB -0.733 41.331 42.059 0.009 0.000 0.891 424 L HN 0.547 nan 8.230 nan 0.000 0.431 425 E N -0.521 119.673 120.200 -0.010 0.000 2.106 425 E HA -0.176 4.175 4.350 0.003 0.000 0.192 425 E C 2.154 178.736 176.600 -0.029 0.000 0.984 425 E CA 0.973 57.364 56.400 -0.014 0.000 0.806 425 E CB -0.274 29.417 29.700 -0.015 0.000 0.750 425 E HN 0.678 nan 8.360 nan 0.000 0.458 426 A N 0.920 123.719 122.820 -0.035 0.000 1.902 426 A HA -0.199 4.123 4.320 0.003 0.000 0.217 426 A C 2.448 180.015 177.584 -0.028 0.000 1.181 426 A CA 1.211 53.218 52.037 -0.049 0.000 0.623 426 A CB -0.872 18.101 19.000 -0.046 0.000 0.818 426 A HN 0.343 nan 8.150 nan 0.000 0.443 427 C N -1.113 118.181 119.300 -0.010 0.000 2.432 427 C HA -0.079 4.382 4.460 0.003 0.000 0.277 427 C C 3.070 178.068 174.990 0.013 0.000 1.249 427 C CA 1.580 60.605 59.018 0.010 0.000 1.725 427 C CB -1.484 26.274 27.740 0.031 0.000 2.028 427 C HN 0.654 nan 8.230 nan 0.000 0.477 428 T N 0.116 114.677 114.554 0.012 0.000 2.746 428 T HA -0.263 4.088 4.350 0.003 0.000 0.267 428 T C 1.842 176.543 174.700 0.003 0.000 1.039 428 T CA 1.782 63.891 62.100 0.015 0.000 1.142 428 T CB -0.397 68.481 68.868 0.017 0.000 0.866 428 T HN 0.682 nan 8.240 nan 0.000 0.444 429 Q N 0.653 120.445 119.800 -0.013 0.000 2.050 429 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 429 Q C 2.534 178.522 176.000 -0.020 0.000 0.980 429 Q CA 1.461 57.249 55.803 -0.024 0.000 0.840 429 Q CB -0.320 28.388 28.738 -0.050 0.000 0.898 429 Q HN 0.529 nan 8.270 nan 0.000 0.424 430 A N 1.528 124.338 122.820 -0.018 0.000 1.883 430 A HA -0.242 4.080 4.320 0.003 0.000 0.217 430 A C 2.169 179.753 177.584 0.000 0.000 1.186 430 A CA 1.660 53.691 52.037 -0.010 0.000 0.624 430 A CB -0.794 18.203 19.000 -0.005 0.000 0.822 430 A HN 0.445 nan 8.150 nan 0.000 0.444 431 R N 0.095 120.599 120.500 0.008 0.000 2.081 431 R HA -0.155 4.186 4.340 0.003 0.000 0.235 431 R C 1.851 178.156 176.300 0.009 0.000 1.131 431 R CA 1.884 57.992 56.100 0.013 0.000 0.960 431 R CB -0.563 29.749 30.300 0.021 0.000 0.856 431 R HN 0.750 nan 8.270 nan 0.000 0.436 432 N N 0.125 118.828 118.700 0.006 0.000 2.223 432 N HA -0.152 4.589 4.740 0.003 0.000 0.185 432 N C 1.058 176.567 175.510 -0.001 0.000 1.016 432 N CA 1.096 54.148 53.050 0.004 0.000 0.863 432 N CB -0.003 38.485 38.487 0.002 0.000 0.983 432 N HN 0.428 nan 8.380 nan 0.000 0.429 433 E N -0.317 119.880 120.200 -0.005 0.000 2.481 433 E HA 0.035 4.386 4.350 0.003 0.000 0.195 433 E C 0.922 177.520 176.600 -0.003 0.000 1.047 433 E CA 0.166 56.562 56.400 -0.007 0.000 0.867 433 E CB 0.315 30.006 29.700 -0.014 0.000 0.858 433 E HN 0.465 nan 8.360 nan 0.000 0.513 434 G N 1.750 110.551 108.800 0.001 0.000 2.163 434 G HA2 -0.245 3.717 3.960 0.003 0.000 0.213 434 G HA3 -0.245 3.717 3.960 0.003 0.000 0.213 434 G C 0.055 174.958 174.900 0.005 0.000 0.991 434 G CA -0.481 44.621 45.100 0.003 0.000 0.653 434 G HN 0.098 nan 8.290 nan 0.000 0.518 435 R N 0.552 121.055 120.500 0.006 0.000 2.490 435 R HA 0.401 4.742 4.340 0.003 0.000 0.280 435 R C -0.671 175.638 176.300 0.014 0.000 1.077 435 R CA -0.446 55.659 56.100 0.009 0.000 1.065 435 R CB 0.702 31.007 30.300 0.009 0.000 1.003 435 R HN 0.137 nan 8.270 nan 0.000 0.470 436 D N 3.362 123.772 120.400 0.016 0.000 2.393 436 D HA 0.044 4.686 4.640 0.003 0.000 0.232 436 D C 0.961 177.277 176.300 0.026 0.000 1.192 436 D CA -0.083 53.928 54.000 0.018 0.000 0.882 436 D CB 0.777 41.587 40.800 0.016 0.000 1.038 436 D HN 0.452 nan 8.370 nan 0.000 0.499 437 L N 3.028 124.269 121.223 0.029 0.000 2.191 437 L HA -0.143 4.198 4.340 0.003 0.000 0.212 437 L C 2.314 179.212 176.870 0.046 0.000 1.103 437 L CA 1.018 55.882 54.840 0.040 0.000 0.769 437 L CB -0.214 41.872 42.059 0.045 0.000 0.908 437 L HN 0.435 nan 8.230 nan 0.000 0.438 438 A N -0.052 122.789 122.820 0.036 0.000 2.015 438 A HA -0.127 4.195 4.320 0.003 0.000 0.219 438 A C 2.330 179.936 177.584 0.036 0.000 1.163 438 A CA 1.106 53.164 52.037 0.035 0.000 0.646 438 A CB -0.193 18.819 19.000 0.021 0.000 0.806 438 A HN 0.324 nan 8.150 nan 0.000 0.448 439 R N -0.617 119.903 120.500 0.033 0.000 2.167 439 R HA 0.119 4.460 4.340 0.003 0.000 0.201 439 R C 0.855 177.180 176.300 0.041 0.000 1.024 439 R CA 0.964 57.084 56.100 0.032 0.000 1.053 439 R CB -0.227 30.087 30.300 0.024 0.000 0.987 439 R HN 0.610 nan 8.270 nan 0.000 0.493 440 E N 0.457 120.682 120.200 0.043 0.000 2.481 440 E HA 0.123 4.475 4.350 0.003 0.000 0.198 440 E C 1.556 178.194 176.600 0.063 0.000 1.027 440 E CA 0.082 56.510 56.400 0.047 0.000 0.900 440 E CB 0.582 30.302 29.700 0.034 0.000 0.993 440 E HN 0.342 nan 8.360 nan 0.000 0.482 441 G N 1.542 110.387 108.800 0.075 0.000 2.491 441 G HA2 -0.311 3.650 3.960 0.003 0.000 0.218 441 G HA3 -0.311 3.650 3.960 0.003 0.000 0.218 441 G C 1.517 176.500 174.900 0.138 0.000 1.180 441 G CA 0.961 46.120 45.100 0.097 0.000 0.774 441 G HN 0.395 nan 8.290 nan 0.000 0.562 442 G N 0.663 109.566 108.800 0.170 0.000 2.440 442 G HA2 -0.183 3.778 3.960 0.003 0.000 0.218 442 G HA3 -0.183 3.778 3.960 0.003 0.000 0.218 442 G C 1.484 176.519 174.900 0.225 0.000 1.154 442 G CA 1.377 46.635 45.100 0.264 0.000 0.767 442 G HN 0.366 nan 8.290 nan 0.000 0.552 443 D N 0.265 120.745 120.400 0.133 0.000 2.117 443 D HA -0.077 4.565 4.640 0.003 0.000 0.198 443 D C 2.791 179.134 176.300 0.072 0.000 0.982 443 D CA 0.678 54.737 54.000 0.097 0.000 0.828 443 D CB -0.479 40.361 40.800 0.065 0.000 0.967 443 D HN 0.208 nan 8.370 nan 0.000 0.464 444 V N 1.773 121.721 119.914 0.058 0.000 2.255 444 V HA -0.228 3.893 4.120 0.003 0.000 0.247 444 V C 2.507 178.602 176.094 0.002 0.000 1.051 444 V CA 1.095 63.410 62.300 0.025 0.000 1.018 444 V CB -0.267 31.569 31.823 0.022 0.000 0.641 444 V HN 0.171 nan 8.190 nan 0.000 0.445 445 I N -0.308 120.259 120.570 -0.006 0.000 2.179 445 I HA -0.181 3.990 4.170 0.003 0.000 0.242 445 I C 2.668 178.696 176.117 -0.149 0.000 1.088 445 I CA 1.573 62.784 61.300 -0.148 0.000 1.357 445 I CB -1.254 36.555 38.000 -0.318 0.000 1.051 445 I HN 0.321 nan 8.210 nan 0.000 0.409 446 R N 0.439 120.949 120.500 0.016 0.000 2.096 446 R HA -0.158 4.183 4.340 0.003 0.000 0.240 446 R C 2.487 178.817 176.300 0.050 0.000 1.139 446 R CA 1.906 58.056 56.100 0.085 0.000 0.952 446 R CB -0.353 30.051 30.300 0.172 0.000 0.854 446 R HN 0.311 nan 8.270 nan 0.000 0.436 447 S N 0.521 116.248 115.700 0.046 0.000 2.368 447 S HA -0.155 4.317 4.470 0.003 0.000 0.225 447 S C 2.039 176.682 174.600 0.072 0.000 1.030 447 S CA 1.314 59.545 58.200 0.051 0.000 0.999 447 S CB -0.170 63.046 63.200 0.028 0.000 0.844 447 S HN 0.499 nan 8.310 nan 0.000 0.459 448 A N 0.572 123.416 122.820 0.041 0.000 1.930 448 A HA -0.115 4.207 4.320 0.003 0.000 0.217 448 A C 2.379 180.025 177.584 0.104 0.000 1.175 448 A CA 1.430 53.525 52.037 0.095 0.000 0.627 448 A CB -1.201 17.813 19.000 0.023 0.000 0.815 448 A HN 0.645 nan 8.150 nan 0.000 0.443 449 c N 0.140 118.734 118.600 -0.010 0.000 2.425 449 c HA -0.074 4.498 4.570 0.003 0.000 0.277 449 c C 2.613 176.717 174.090 0.022 0.000 1.280 449 c CA 1.050 57.355 56.329 -0.040 0.000 1.744 449 c CB -0.809 41.643 42.510 -0.098 0.000 1.989 449 c HN 0.521 nan 8.230 nan 0.000 0.491 450 K N 0.045 120.486 120.400 0.070 0.000 2.063 450 K HA -0.202 4.120 4.320 0.003 0.000 0.208 450 K C 1.699 178.368 176.600 0.115 0.000 1.048 450 K CA 1.599 57.938 56.287 0.087 0.000 0.928 450 K CB -0.655 31.909 32.500 0.106 0.000 0.713 450 K HN 0.801 nan 8.250 nan 0.000 0.442 451 W N 1.989 123.280 121.300 -0.014 0.000 2.443 451 W HA 0.025 4.686 4.660 0.003 0.000 0.296 451 W C 0.632 177.149 176.519 -0.003 0.000 1.202 451 W CA 1.042 58.383 57.345 -0.007 0.000 1.312 451 W CB 0.115 29.567 29.460 -0.013 0.000 1.120 451 W HN -0.090 nan 8.180 nan 0.000 0.536 452 S N 0.919 116.527 115.700 -0.153 0.000 2.422 452 S HA 0.286 4.757 4.470 0.003 0.000 0.308 452 S C -1.553 172.931 174.600 -0.192 0.000 1.097 452 S CA -1.543 56.431 58.200 -0.377 0.000 1.099 452 S CB 1.307 64.431 63.200 -0.126 0.000 0.976 452 S HN -0.136 nan 8.310 nan 0.000 0.471 453 P HA -0.020 nan 4.420 nan 0.000 0.218 453 P C 0.856 178.098 177.300 -0.095 0.000 1.149 453 P CA 0.919 64.018 63.100 -0.001 0.000 0.817 453 P CB 0.210 32.005 31.700 0.158 0.000 0.785 454 E N -0.552 119.601 120.200 -0.079 0.000 2.051 454 E HA -0.147 4.205 4.350 0.003 0.000 0.192 454 E C 1.855 178.356 176.600 -0.164 0.000 0.991 454 E CA 0.777 57.063 56.400 -0.189 0.000 0.799 454 E CB -1.293 28.358 29.700 -0.082 0.000 0.748 454 E HN 0.087 nan 8.360 nan 0.000 0.449 455 L N 0.637 121.784 121.223 -0.127 0.000 2.017 455 L HA -0.071 4.270 4.340 0.003 0.000 0.208 455 L C 2.067 178.826 176.870 -0.185 0.000 1.073 455 L CA 2.106 56.871 54.840 -0.124 0.000 0.745 455 L CB -1.030 40.975 42.059 -0.090 0.000 0.894 455 L HN 0.121 nan 8.230 nan 0.000 0.432 456 A N -0.335 122.379 122.820 -0.176 0.000 1.917 456 A HA -0.227 4.094 4.320 0.003 0.000 0.219 456 A C 2.470 179.899 177.584 -0.258 0.000 1.182 456 A CA 2.271 54.209 52.037 -0.165 0.000 0.633 456 A CB -1.282 17.659 19.000 -0.099 0.000 0.819 456 A HN 0.614 nan 8.150 nan 0.000 0.448 457 A N -0.378 122.170 122.820 -0.454 0.000 1.902 457 A HA 0.150 4.472 4.320 0.003 0.000 0.217 457 A C 2.512 179.666 177.584 -0.717 0.000 1.181 457 A CA 2.183 53.807 52.037 -0.687 0.000 0.623 457 A CB -0.997 17.207 19.000 -1.328 0.000 0.818 457 A HN 1.113 nan 8.150 nan 0.000 0.443 458 A N -0.844 121.610 122.820 -0.610 0.000 1.898 458 A HA -0.153 4.168 4.320 0.003 0.000 0.216 458 A C 2.307 179.773 177.584 -0.196 0.000 1.181 458 A CA 1.629 53.405 52.037 -0.434 0.000 0.620 458 A CB -1.329 17.675 19.000 0.007 0.000 0.819 458 A HN 0.620 nan 8.150 nan 0.000 0.442 459 c N -0.799 117.707 118.600 -0.156 0.000 2.413 459 c HA -0.123 4.449 4.570 0.003 0.000 0.276 459 c C 2.666 176.913 174.090 0.262 0.000 1.248 459 c CA 1.347 57.689 56.329 0.022 0.000 1.742 459 c CB -1.265 41.171 42.510 -0.123 0.000 2.017 459 c HN 0.796 nan 8.230 nan 0.000 0.481 460 E N 0.607 120.801 120.200 -0.010 0.000 2.072 460 E HA -0.153 4.198 4.350 0.003 0.000 0.191 460 E C 2.056 178.564 176.600 -0.154 0.000 0.985 460 E CA 1.277 57.647 56.400 -0.050 0.000 0.801 460 E CB 0.044 29.676 29.700 -0.114 0.000 0.750 460 E HN 0.422 nan 8.360 nan 0.000 0.452 461 V N 0.190 119.878 119.914 -0.376 0.000 2.343 461 V HA -0.183 3.938 4.120 0.003 0.000 0.247 461 V C 1.351 177.165 176.094 -0.467 0.000 1.051 461 V CA 1.319 63.270 62.300 -0.582 0.000 1.036 461 V CB -0.372 30.788 31.823 -1.106 0.000 0.654 461 V HN 0.489 nan 8.190 nan 0.000 0.451 462 W N -0.168 121.059 121.300 -0.122 0.000 3.123 462 W HA 0.335 4.997 4.660 0.003 0.000 0.383 462 W C 1.870 178.240 176.519 -0.249 0.000 1.102 462 W CA -0.855 56.318 57.345 -0.286 0.000 1.865 462 W CB -0.284 28.802 29.460 -0.623 0.000 1.111 462 W HN 0.280 nan 8.180 nan 0.000 0.621 463 K N 1.209 121.634 120.400 0.041 0.000 2.074 463 K HA -0.199 4.122 4.320 0.003 0.000 0.209 463 K C 1.275 177.665 176.600 -0.350 0.000 1.048 463 K CA 1.628 57.746 56.287 -0.281 0.000 0.926 463 K CB 0.293 32.677 32.500 -0.193 0.000 0.713 463 K HN -0.167 nan 8.250 nan 0.000 0.444 464 E N 0.347 120.440 120.200 -0.179 0.000 2.474 464 E HA 0.045 4.397 4.350 0.003 0.000 0.195 464 E C -0.206 176.332 176.600 -0.104 0.000 1.039 464 E CA 0.033 56.340 56.400 -0.155 0.000 0.881 464 E CB 0.400 30.027 29.700 -0.122 0.000 0.970 464 E HN 0.243 nan 8.360 nan 0.000 0.486 465 I N 2.037 122.579 120.570 -0.047 0.000 2.363 465 I HA 0.143 4.314 4.170 0.003 0.000 0.292 465 I C 0.226 176.354 176.117 0.017 0.000 1.075 465 I CA -0.103 61.179 61.300 -0.030 0.000 1.333 465 I CB 0.075 38.116 38.000 0.067 0.000 1.415 465 I HN -0.284 nan 8.210 nan 0.000 0.502 466 K N 5.537 125.813 120.400 -0.207 0.000 2.435 466 K HA 0.624 4.946 4.320 0.003 0.000 0.251 466 K C -1.240 175.105 176.600 -0.426 0.000 0.954 466 K CA -0.345 55.861 56.287 -0.135 0.000 0.820 466 K CB 2.188 34.654 32.500 -0.056 0.000 1.292 466 K HN 0.159 nan 8.250 nan 0.000 0.436 467 F N 1.447 121.488 119.950 0.152 0.000 2.434 467 F HA 0.347 4.876 4.527 0.003 0.000 0.367 467 F C -0.508 175.348 175.800 0.093 0.000 1.093 467 F CA -0.501 57.595 58.000 0.159 0.000 1.085 467 F CB 1.468 40.597 39.000 0.216 0.000 1.322 467 F HN 0.301 nan 8.300 nan 0.000 0.452 468 E N 3.692 123.877 120.200 -0.025 0.000 2.325 468 E HA 0.510 4.862 4.350 0.003 0.000 0.248 468 E C -1.274 175.155 176.600 -0.285 0.000 0.912 468 E CA -0.384 55.977 56.400 -0.066 0.000 0.782 468 E CB 1.598 31.241 29.700 -0.095 0.000 1.264 468 E HN 0.311 nan 8.360 nan 0.000 0.417 469 F N 0.378 120.378 119.950 0.083 0.000 2.620 469 F HA 0.243 4.772 4.527 0.003 0.000 0.320 469 F C 0.259 176.091 175.800 0.053 0.000 1.069 469 F CA -1.194 56.846 58.000 0.066 0.000 0.953 469 F CB 1.383 40.428 39.000 0.075 0.000 1.322 469 F HN 0.208 nan 8.300 nan 0.000 0.479 470 D N 0.933 121.486 120.400 0.256 0.000 2.458 470 D HA 0.109 4.751 4.640 0.003 0.000 0.243 470 D C -0.443 175.943 176.300 0.143 0.000 1.146 470 D CA 0.545 54.637 54.000 0.154 0.000 0.877 470 D CB 0.780 41.653 40.800 0.122 0.000 1.176 470 D HN 0.396 nan 8.370 nan 0.000 0.461 471 T N 5.495 120.115 114.554 0.109 0.000 2.817 471 T HA 0.147 4.498 4.350 0.003 0.000 0.293 471 T C 1.434 176.181 174.700 0.079 0.000 0.964 471 T CA -0.752 61.405 62.100 0.096 0.000 1.085 471 T CB 0.840 69.762 68.868 0.090 0.000 0.921 471 T HN 0.273 nan 8.240 nan 0.000 0.502 472 I N 1.568 122.179 120.570 0.070 0.000 2.429 472 I HA 0.035 4.207 4.170 0.003 0.000 0.247 472 I C 1.374 177.538 176.117 0.079 0.000 1.099 472 I CA 0.832 62.169 61.300 0.062 0.000 1.422 472 I CB -0.653 37.371 38.000 0.040 0.000 1.112 472 I HN 0.578 nan 8.210 nan 0.000 0.430 473 D N 3.109 123.565 120.400 0.093 0.000 2.608 473 D HA 0.072 4.714 4.640 0.003 0.000 0.224 473 D C 0.001 176.395 176.300 0.157 0.000 1.123 473 D CA 0.132 54.213 54.000 0.135 0.000 1.030 473 D CB -0.153 40.731 40.800 0.140 0.000 1.093 473 D HN 0.101 nan 8.370 nan 0.000 0.497 474 K N 1.827 122.303 120.400 0.127 0.000 2.098 474 K HA 0.342 4.664 4.320 0.003 0.000 0.261 474 K C 0.618 177.286 176.600 0.114 0.000 0.987 474 K CA -0.919 55.433 56.287 0.108 0.000 0.916 474 K CB 1.747 34.293 32.500 0.077 0.000 1.039 474 K HN 0.252 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.277 121.223 0.090 0.000 2.949 475 L HA 0.000 4.342 4.340 0.003 0.000 0.249 475 L CA 0.000 54.884 54.840 0.074 0.000 0.813 475 L CB 0.000 42.076 42.059 0.029 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502