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 2vdh_1_C 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 LLGSTIKPKL 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 0.005 0.000 1.274 9 A CA 0.000 52.039 52.037 0.004 0.000 0.836 9 A CB 0.000 19.003 19.000 0.004 0.000 0.831 10 G N -0.325 108.481 108.800 0.010 0.000 2.630 10 G HA2 0.688 4.648 3.960 0.001 0.000 0.223 10 G HA3 0.688 4.648 3.960 0.001 0.000 0.223 10 G C 0.537 175.446 174.900 0.015 0.000 1.434 10 G CA 0.132 45.238 45.100 0.011 0.000 1.057 10 G HN 2.130 nan 8.290 nan 0.000 0.570 11 A N -0.291 122.540 122.820 0.019 0.000 2.438 11 A HA 0.591 4.912 4.320 0.001 0.000 0.280 11 A C 0.798 178.412 177.584 0.050 0.000 1.160 11 A CA 0.430 52.484 52.037 0.027 0.000 0.821 11 A CB -0.472 18.543 19.000 0.024 0.000 1.101 11 A HN 1.106 nan 8.150 nan 0.000 0.515 12 G N 0.701 109.534 108.800 0.055 0.000 2.671 12 G HA2 0.515 4.476 3.960 0.001 0.000 0.275 12 G HA3 0.515 4.476 3.960 0.001 0.000 0.275 12 G C -0.609 174.387 174.900 0.160 0.000 1.368 12 G CA -0.653 44.503 45.100 0.094 0.000 1.044 12 G HN 0.682 nan 8.290 nan 0.000 0.543 13 F N 1.063 121.033 119.950 0.033 0.000 2.411 13 F HA 0.551 5.078 4.527 0.001 0.000 0.355 13 F C 0.232 176.046 175.800 0.023 0.000 1.117 13 F CA -1.130 56.900 58.000 0.050 0.000 1.139 13 F CB 1.059 40.116 39.000 0.095 0.000 1.120 13 F HN 0.127 nan 8.300 nan 0.000 0.493 14 K N 6.197 126.322 120.400 -0.458 0.000 2.483 14 K HA 0.628 4.949 4.320 0.001 0.000 0.256 14 K C -0.847 175.344 176.600 -0.681 0.000 0.961 14 K CA -0.599 55.360 56.287 -0.545 0.000 0.873 14 K CB 1.225 33.592 32.500 -0.222 0.000 1.107 14 K HN 0.815 nan 8.250 nan 0.000 0.432 15 A N 2.516 124.807 122.820 -0.880 0.000 2.407 15 A HA 0.659 4.980 4.320 0.001 0.000 0.248 15 A C 0.443 177.900 177.584 -0.211 0.000 1.082 15 A CA 0.798 52.547 52.037 -0.480 0.000 0.785 15 A CB 0.213 19.023 19.000 -0.317 0.000 1.020 15 A HN 0.971 nan 8.150 nan 0.000 0.489 16 G N -1.026 107.699 108.800 -0.125 0.000 2.371 16 G HA2 0.317 4.278 3.960 0.001 0.000 0.663 16 G HA3 0.317 4.278 3.960 0.001 0.000 0.663 16 G C -0.983 173.848 174.900 -0.114 0.000 1.311 16 G CA -0.416 44.623 45.100 -0.101 0.000 0.985 16 G HN 1.412 nan 8.290 nan 0.000 0.566 17 V N 1.685 121.557 119.914 -0.070 0.000 2.465 17 V HA 0.646 4.767 4.120 0.001 0.000 0.279 17 V C 0.664 176.723 176.094 -0.058 0.000 1.045 17 V CA 0.448 62.712 62.300 -0.061 0.000 0.938 17 V CB 1.136 32.990 31.823 0.051 0.000 0.986 17 V HN 1.028 nan 8.190 nan 0.000 0.467 18 K N 1.965 122.311 120.400 -0.090 0.000 2.433 18 K HA 0.616 4.937 4.320 0.001 0.000 0.252 18 K C -1.354 175.181 176.600 -0.108 0.000 1.015 18 K CA -1.081 55.164 56.287 -0.069 0.000 0.860 18 K CB 1.658 34.131 32.500 -0.045 0.000 1.359 18 K HN 0.328 nan 8.250 nan 0.000 0.452 19 D N 1.037 121.408 120.400 -0.048 0.000 2.488 19 D HA -0.002 4.638 4.640 0.001 0.000 0.238 19 D C 0.605 176.915 176.300 0.018 0.000 1.138 19 D CA 0.280 54.269 54.000 -0.018 0.000 0.873 19 D CB 0.172 40.995 40.800 0.038 0.000 1.183 19 D HN 0.444 nan 8.370 nan 0.000 0.458 20 Y N 1.324 121.684 120.300 0.099 0.000 2.256 20 Y HA -0.217 4.334 4.550 0.001 0.000 0.288 20 Y C 2.380 178.406 175.900 0.210 0.000 1.155 20 Y CA 1.234 59.432 58.100 0.163 0.000 1.203 20 Y CB -0.282 38.205 38.460 0.044 0.000 0.980 20 Y HN 0.465 nan 8.280 nan 0.000 0.530 21 R N 0.367 121.030 120.500 0.273 0.000 2.193 21 R HA -0.129 4.212 4.340 0.001 0.000 0.229 21 R C 1.650 178.068 176.300 0.197 0.000 1.110 21 R CA 1.592 57.828 56.100 0.227 0.000 0.988 21 R CB -1.031 29.340 30.300 0.117 0.000 0.871 21 R HN 0.351 nan 8.270 nan 0.000 0.458 22 L N 0.710 122.015 121.223 0.136 0.000 2.201 22 L HA -0.060 4.281 4.340 0.001 0.000 0.212 22 L C 1.549 178.430 176.870 0.019 0.000 1.105 22 L CA 1.449 56.331 54.840 0.070 0.000 0.775 22 L CB -0.210 41.873 42.059 0.040 0.000 0.913 22 L HN 0.314 nan 8.230 nan 0.000 0.440 23 T N -3.023 111.535 114.554 0.007 0.000 3.026 23 T HA 0.043 4.393 4.350 0.001 0.000 0.245 23 T C 1.089 175.572 174.700 -0.361 0.000 1.004 23 T CA 0.348 62.300 62.100 -0.247 0.000 1.069 23 T CB 0.106 68.712 68.868 -0.437 0.000 1.005 23 T HN 0.132 nan 8.240 nan 0.000 0.472 24 Y N -0.466 119.877 120.300 0.072 0.000 2.444 24 Y HA 0.407 4.957 4.550 0.001 0.000 0.249 24 Y C 0.115 176.063 175.900 0.080 0.000 1.134 24 Y CA -1.140 56.986 58.100 0.043 0.000 1.261 24 Y CB 0.433 38.919 38.460 0.043 0.000 1.143 24 Y HN 0.162 nan 8.280 nan 0.000 0.523 25 Y N 2.319 122.669 120.300 0.085 0.000 2.404 25 Y HA 0.394 4.944 4.550 0.001 0.000 0.344 25 Y C 0.081 176.000 175.900 0.031 0.000 0.970 25 Y CA -1.355 56.773 58.100 0.048 0.000 1.180 25 Y CB 0.642 39.125 38.460 0.038 0.000 1.138 25 Y HN 0.034 nan 8.280 nan 0.000 0.510 26 T N 5.508 119.855 114.554 -0.345 0.000 3.410 26 T HA 0.270 4.621 4.350 0.001 0.000 0.328 26 T C -2.322 172.228 174.700 -0.250 0.000 1.567 26 T CA -1.722 60.222 62.100 -0.259 0.000 1.626 26 T CB 0.933 69.726 68.868 -0.125 0.000 0.939 26 T HN 0.448 nan 8.240 nan 0.000 0.656 27 P HA 0.031 nan 4.420 nan 0.000 0.228 27 P C 0.352 177.619 177.300 -0.054 0.000 1.151 27 P CA 0.761 63.693 63.100 -0.281 0.000 0.770 27 P CB 0.235 31.729 31.700 -0.345 0.000 0.786 28 D N -1.963 118.412 120.400 -0.042 0.000 2.349 28 D HA -0.003 4.637 4.640 0.001 0.000 0.214 28 D C 0.335 176.657 176.300 0.038 0.000 1.063 28 D CA -0.225 53.775 54.000 -0.001 0.000 0.847 28 D CB -0.420 40.370 40.800 -0.017 0.000 0.933 28 D HN 0.195 nan 8.370 nan 0.000 0.513 29 Y N 1.829 122.093 120.300 -0.060 0.000 2.465 29 Y HA 0.134 4.685 4.550 0.001 0.000 0.331 29 Y C -0.147 175.686 175.900 -0.112 0.000 1.102 29 Y CA -0.295 57.758 58.100 -0.078 0.000 1.358 29 Y CB 0.612 39.030 38.460 -0.069 0.000 1.213 29 Y HN -0.344 nan 8.280 nan 0.000 0.525 30 V N 8.676 128.178 119.914 -0.687 0.000 2.385 30 V HA 0.175 4.296 4.120 0.001 0.000 0.269 30 V C -0.158 175.304 176.094 -1.053 0.000 1.043 30 V CA -0.735 61.178 62.300 -0.645 0.000 0.906 30 V CB 0.544 32.138 31.823 -0.382 0.000 0.995 30 V HN 0.735 nan 8.190 nan 0.000 0.467 31 V N 4.232 123.669 119.914 -0.795 0.000 2.872 31 V HA 0.347 4.467 4.120 0.001 0.000 0.307 31 V C 0.510 176.372 176.094 -0.387 0.000 1.072 31 V CA -0.470 61.461 62.300 -0.616 0.000 1.148 31 V CB 0.081 31.619 31.823 -0.476 0.000 0.954 31 V HN 0.825 nan 8.190 nan 0.000 0.490 32 R N 2.442 122.806 120.500 -0.226 0.000 2.528 32 R HA 0.311 4.651 4.340 0.001 0.000 0.271 32 R C 0.314 176.560 176.300 -0.090 0.000 1.056 32 R CA -0.555 55.469 56.100 -0.128 0.000 1.117 32 R CB 0.664 30.937 30.300 -0.046 0.000 1.085 32 R HN 0.782 nan 8.270 nan 0.000 0.530 33 D N 0.302 120.661 120.400 -0.067 0.000 2.348 33 D HA -0.082 4.559 4.640 0.001 0.000 0.216 33 D C 1.362 177.643 176.300 -0.032 0.000 0.970 33 D CA 1.231 55.202 54.000 -0.050 0.000 0.889 33 D CB 0.185 40.964 40.800 -0.035 0.000 0.912 33 D HN 0.621 nan 8.370 nan 0.000 0.524 34 T N -2.664 111.880 114.554 -0.016 0.000 3.086 34 T HA 0.042 4.393 4.350 0.001 0.000 0.250 34 T C 0.509 175.214 174.700 0.009 0.000 1.074 34 T CA -0.489 61.615 62.100 0.007 0.000 0.988 34 T CB 0.354 69.239 68.868 0.027 0.000 0.988 34 T HN -0.240 nan 8.240 nan 0.000 0.530 35 D N 1.712 122.113 120.400 0.002 0.000 2.382 35 D HA 0.340 4.981 4.640 0.001 0.000 0.245 35 D C -0.138 176.152 176.300 -0.016 0.000 1.120 35 D CA -0.467 53.555 54.000 0.037 0.000 0.890 35 D CB 0.713 41.544 40.800 0.052 0.000 1.201 35 D HN 0.177 nan 8.370 nan 0.000 0.433 36 I N 2.067 122.654 120.570 0.028 0.000 2.441 36 I HA 0.138 4.309 4.170 0.001 0.000 0.287 36 I C 0.051 176.210 176.117 0.069 0.000 1.049 36 I CA -0.087 61.174 61.300 -0.065 0.000 1.381 36 I CB 0.467 38.308 38.000 -0.264 0.000 1.409 36 I HN 0.063 nan 8.210 nan 0.000 0.523 37 L N 6.056 127.188 121.223 -0.152 0.000 2.346 37 L HA 0.900 5.241 4.340 0.001 0.000 0.274 37 L C -0.154 176.603 176.870 -0.189 0.000 1.007 37 L CA -0.811 53.935 54.840 -0.157 0.000 0.818 37 L CB 1.619 43.384 42.059 -0.490 0.000 1.284 37 L HN 0.646 nan 8.230 nan 0.000 0.424 38 A N 1.930 124.836 122.820 0.142 0.000 2.355 38 A HA 0.895 5.215 4.320 0.001 0.000 0.317 38 A C -0.667 176.981 177.584 0.106 0.000 1.094 38 A CA -0.544 51.523 52.037 0.049 0.000 0.764 38 A CB 1.710 20.699 19.000 -0.017 0.000 1.230 38 A HN 0.771 nan 8.150 nan 0.000 0.448 39 A N 1.900 124.656 122.820 -0.107 0.000 2.267 39 A HA 0.715 5.036 4.320 0.001 0.000 0.315 39 A C -1.158 176.100 177.584 -0.544 0.000 1.297 39 A CA -0.288 51.498 52.037 -0.420 0.000 0.865 39 A CB -0.140 18.470 19.000 -0.651 0.000 1.165 39 A HN 0.616 nan 8.150 nan 0.000 0.513 40 F N 1.529 121.298 119.950 -0.301 0.000 2.420 40 F HA 0.476 5.003 4.527 0.001 0.000 0.342 40 F C 0.941 176.606 175.800 -0.225 0.000 1.113 40 F CA -0.290 57.567 58.000 -0.238 0.000 1.059 40 F CB 1.569 40.438 39.000 -0.218 0.000 1.128 40 F HN 0.604 nan 8.300 nan 0.000 0.475 41 R N 5.202 125.705 120.500 0.005 0.000 2.216 41 R HA 0.494 4.835 4.340 0.001 0.000 0.332 41 R C -1.022 175.292 176.300 0.023 0.000 1.056 41 R CA -0.288 55.818 56.100 0.010 0.000 0.901 41 R CB 0.621 30.927 30.300 0.009 0.000 1.039 41 R HN 0.858 nan 8.270 nan 0.000 0.456 42 M N 3.749 123.372 119.600 0.038 0.000 2.326 42 M HA 0.303 4.784 4.480 0.001 0.000 0.306 42 M C -1.366 174.983 176.300 0.082 0.000 1.054 42 M CA -0.351 54.957 55.300 0.014 0.000 0.922 42 M CB 2.402 34.994 32.600 -0.013 0.000 1.632 42 M HN 0.494 nan 8.290 nan 0.000 0.436 43 T N 6.097 120.683 114.554 0.054 0.000 2.963 43 T HA 0.477 4.827 4.350 0.001 0.000 0.343 43 T C -2.673 172.067 174.700 0.067 0.000 1.146 43 T CA -1.141 61.007 62.100 0.080 0.000 1.016 43 T CB 0.811 69.717 68.868 0.062 0.000 1.046 43 T HN 0.410 nan 8.240 nan 0.000 0.496 44 P HA 0.176 nan 4.420 nan 0.000 0.274 44 P C 0.047 177.376 177.300 0.047 0.000 1.231 44 P CA -0.652 62.474 63.100 0.042 0.000 0.790 44 P CB 0.584 32.300 31.700 0.026 0.000 0.951 45 Q N 2.278 122.097 119.800 0.032 0.000 2.421 45 Q HA 0.156 4.496 4.340 0.001 0.000 0.255 45 Q C -1.900 174.118 176.000 0.031 0.000 1.013 45 Q CA -1.369 54.453 55.803 0.032 0.000 0.895 45 Q CB -0.543 28.212 28.738 0.029 0.000 1.271 45 Q HN 0.367 nan 8.270 nan 0.000 0.460 46 P HA -0.065 nan 4.420 nan 0.000 0.262 46 P C 0.482 177.794 177.300 0.021 0.000 1.182 46 P CA 0.914 64.030 63.100 0.027 0.000 0.761 46 P CB 0.272 31.986 31.700 0.023 0.000 0.795 47 G N 1.478 110.289 108.800 0.018 0.000 2.176 47 G HA2 -0.190 3.770 3.960 0.001 0.000 0.253 47 G HA3 -0.190 3.770 3.960 0.001 0.000 0.253 47 G C -0.131 174.773 174.900 0.006 0.000 0.979 47 G CA -0.116 44.991 45.100 0.011 0.000 0.641 47 G HN 0.542 nan 8.290 nan 0.000 0.530 48 V N 2.108 122.023 119.914 0.001 0.000 2.328 48 V HA 0.459 4.580 4.120 0.001 0.000 0.278 48 V C -1.607 174.454 176.094 -0.056 0.000 1.021 48 V CA -1.651 60.640 62.300 -0.015 0.000 0.838 48 V CB 1.525 33.345 31.823 -0.005 0.000 0.999 48 V HN 0.124 nan 8.190 nan 0.000 0.447 49 P HA 0.189 nan 4.420 nan 0.000 0.269 49 P C -2.073 175.082 177.300 -0.242 0.000 1.209 49 P CA -1.213 61.800 63.100 -0.144 0.000 0.776 49 P CB 0.260 31.883 31.700 -0.129 0.000 0.876 50 P HA -0.191 nan 4.420 nan 0.000 0.216 50 P C 1.053 178.079 177.300 -0.458 0.000 1.150 50 P CA 1.505 64.250 63.100 -0.593 0.000 0.837 50 P CB 0.065 31.124 31.700 -1.069 0.000 0.786 51 E N -0.536 119.377 120.200 -0.478 0.000 2.077 51 E HA -0.208 4.143 4.350 0.001 0.000 0.193 51 E C 2.023 178.378 176.600 -0.408 0.000 0.989 51 E CA 1.152 57.152 56.400 -0.666 0.000 0.800 51 E CB -0.579 28.606 29.700 -0.859 0.000 0.746 51 E HN 0.276 nan 8.360 nan 0.000 0.452 52 E N -0.034 120.019 120.200 -0.244 0.000 2.107 52 E HA -0.116 4.235 4.350 0.001 0.000 0.191 52 E C 1.819 178.348 176.600 -0.118 0.000 0.982 52 E CA 0.863 57.206 56.400 -0.096 0.000 0.809 52 E CB -0.475 29.209 29.700 -0.027 0.000 0.756 52 E HN 0.280 nan 8.360 nan 0.000 0.459 53 C N -0.344 118.847 119.300 -0.180 0.000 2.446 53 C HA 0.093 4.553 4.460 0.001 0.000 0.277 53 C C 2.622 177.439 174.990 -0.289 0.000 1.275 53 C CA 1.301 60.189 59.018 -0.216 0.000 1.727 53 C CB -1.357 26.270 27.740 -0.189 0.000 2.010 53 C HN 0.652 nan 8.230 nan 0.000 0.486 54 G N -0.235 108.411 108.800 -0.258 0.000 2.402 54 G HA2 0.013 3.974 3.960 0.001 0.000 0.216 54 G HA3 0.013 3.974 3.960 0.001 0.000 0.216 54 G C 1.944 176.723 174.900 -0.201 0.000 1.162 54 G CA 0.944 45.909 45.100 -0.224 0.000 0.777 54 G HN 0.675 nan 8.290 nan 0.000 0.539 55 A N 1.126 123.868 122.820 -0.130 0.000 1.933 55 A HA 0.273 4.593 4.320 0.001 0.000 0.218 55 A C 2.763 180.157 177.584 -0.317 0.000 1.175 55 A CA 2.177 54.192 52.037 -0.037 0.000 0.628 55 A CB -0.637 18.445 19.000 0.136 0.000 0.814 55 A HN 0.713 nan 8.150 nan 0.000 0.444 56 A N -0.628 121.856 122.820 -0.560 0.000 1.898 56 A HA 0.063 4.383 4.320 0.001 0.000 0.216 56 A C 2.214 179.191 177.584 -1.011 0.000 1.181 56 A CA 1.613 52.928 52.037 -1.205 0.000 0.620 56 A CB -0.819 17.577 19.000 -1.007 0.000 0.819 56 A HN 0.350 nan 8.150 nan 0.000 0.442 57 V N 0.011 119.479 119.914 -0.743 0.000 2.295 57 V HA -0.252 3.868 4.120 0.001 0.000 0.246 57 V C 3.077 178.861 176.094 -0.517 0.000 1.049 57 V CA 1.929 63.797 62.300 -0.720 0.000 1.024 57 V CB -1.344 29.983 31.823 -0.825 0.000 0.648 57 V HN 0.612 nan 8.190 nan 0.000 0.447 58 A N 0.203 122.792 122.820 -0.385 0.000 1.873 58 A HA -0.232 4.088 4.320 0.001 0.000 0.218 58 A C 2.458 179.856 177.584 -0.309 0.000 1.193 58 A CA 2.663 54.558 52.037 -0.237 0.000 0.629 58 A CB -1.061 17.875 19.000 -0.106 0.000 0.826 58 A HN 0.604 nan 8.150 nan 0.000 0.447 59 A N -0.744 121.682 122.820 -0.657 0.000 1.865 59 A HA -0.172 4.148 4.320 0.001 0.000 0.217 59 A C 1.875 179.154 177.584 -0.508 0.000 1.191 59 A CA 1.710 53.106 52.037 -1.069 0.000 0.623 59 A CB -0.445 17.770 19.000 -1.307 0.000 0.826 59 A HN 0.526 nan 8.150 nan 0.000 0.444 60 E N 0.049 119.964 120.200 -0.475 0.000 2.489 60 E HA -0.015 4.336 4.350 0.001 0.000 0.193 60 E C 1.361 177.884 176.600 -0.127 0.000 1.057 60 E CA 0.816 57.061 56.400 -0.259 0.000 0.866 60 E CB 0.007 29.481 29.700 -0.377 0.000 0.916 60 E HN 0.716 nan 8.360 nan 0.000 0.500 61 S N -0.873 114.764 115.700 -0.106 0.000 2.554 61 S HA 0.129 4.600 4.470 0.001 0.000 0.226 61 S C 1.339 176.007 174.600 0.114 0.000 0.980 61 S CA 0.274 58.499 58.200 0.041 0.000 0.939 61 S CB 0.339 63.619 63.200 0.132 0.000 0.832 61 S HN 0.134 nan 8.310 nan 0.000 0.486 62 S N 1.499 117.234 115.700 0.059 0.000 4.238 62 S HA 0.171 4.641 4.470 0.001 0.000 0.167 62 S C 1.413 176.033 174.600 0.033 0.000 0.921 62 S CA 0.630 58.882 58.200 0.086 0.000 1.128 62 S CB -0.211 63.102 63.200 0.189 0.000 1.636 62 S HN 0.513 nan 8.310 nan 0.000 0.753 63 T N -0.895 113.699 114.554 0.068 0.000 2.954 63 T HA 0.467 4.818 4.350 0.001 0.000 0.252 63 T C 0.893 175.639 174.700 0.077 0.000 0.983 63 T CA 0.420 62.569 62.100 0.082 0.000 0.941 63 T CB -0.041 68.927 68.868 0.167 0.000 1.141 63 T HN 0.728 nan 8.240 nan 0.000 0.500 64 G N 0.430 109.238 108.800 0.013 0.000 2.425 64 G HA2 0.539 4.500 3.960 0.001 0.000 0.302 64 G HA3 0.539 4.500 3.960 0.001 0.000 0.302 64 G C -0.706 174.241 174.900 0.079 0.000 1.159 64 G CA -0.206 44.916 45.100 0.036 0.000 0.865 64 G HN 0.271 nan 8.290 nan 0.000 0.515 65 T N -0.603 114.028 114.554 0.128 0.000 2.676 65 T HA 0.439 4.790 4.350 0.001 0.000 0.269 65 T C 0.803 175.635 174.700 0.220 0.000 0.952 65 T CA -0.476 61.745 62.100 0.202 0.000 1.040 65 T CB 0.742 69.688 68.868 0.130 0.000 1.352 65 T HN 0.668 nan 8.240 nan 0.000 0.554 66 W N 0.488 121.873 121.300 0.142 0.000 2.770 66 W HA 0.306 4.966 4.660 0.001 0.000 0.256 66 W C 0.367 176.860 176.519 -0.043 0.000 1.291 66 W CA 0.337 57.726 57.345 0.073 0.000 1.396 66 W CB -0.974 28.550 29.460 0.107 0.000 1.114 66 W HN 0.522 nan 8.180 nan 0.000 0.637 67 T N 1.101 115.184 114.554 -0.785 0.000 2.906 67 T HA 0.350 4.700 4.350 0.001 0.000 0.295 67 T C -0.417 174.053 174.700 -0.384 0.000 1.075 67 T CA -0.306 61.362 62.100 -0.720 0.000 1.005 67 T CB 1.855 69.919 68.868 -1.340 0.000 1.136 67 T HN -0.209 nan 8.240 nan 0.000 0.498 68 T N 2.648 117.087 114.554 -0.191 0.000 2.888 68 T HA 0.435 4.785 4.350 0.001 0.000 0.301 68 T C 0.208 174.969 174.700 0.101 0.000 1.001 68 T CA -0.335 61.763 62.100 -0.005 0.000 1.147 68 T CB 0.093 69.003 68.868 0.071 0.000 0.931 68 T HN 0.660 nan 8.240 nan 0.000 0.541 69 V N 2.864 122.800 119.914 0.037 0.000 2.581 69 V HA 0.505 4.626 4.120 0.001 0.000 0.303 69 V C 1.109 177.051 176.094 -0.253 0.000 1.041 69 V CA -1.172 61.063 62.300 -0.108 0.000 0.907 69 V CB 1.423 33.103 31.823 -0.239 0.000 0.994 69 V HN 1.048 nan 8.190 nan 0.000 0.442 70 W N 2.264 123.120 121.300 -0.740 0.000 2.467 70 W HA -0.070 4.591 4.660 0.001 0.000 0.275 70 W C 1.441 177.718 176.519 -0.403 0.000 1.239 70 W CA 1.331 58.072 57.345 -1.006 0.000 1.266 70 W CB -1.577 26.983 29.460 -1.499 0.000 1.112 70 W HN 0.751 nan 8.180 nan 0.000 0.576 71 T N -0.952 112.983 114.554 -1.031 0.000 2.962 71 T HA -0.205 4.145 4.350 0.001 0.000 0.270 71 T C 1.112 175.593 174.700 -0.366 0.000 1.088 71 T CA 1.548 63.091 62.100 -0.928 0.000 1.127 71 T CB -0.627 67.611 68.868 -1.049 0.000 0.883 71 T HN -0.098 nan 8.240 nan 0.000 0.493 72 D N 2.101 122.360 120.400 -0.235 0.000 2.172 72 D HA -0.063 4.577 4.640 0.001 0.000 0.196 72 D C 2.312 178.594 176.300 -0.029 0.000 0.999 72 D CA 1.462 55.408 54.000 -0.090 0.000 0.856 72 D CB -0.922 39.860 40.800 -0.029 0.000 0.934 72 D HN 0.610 nan 8.370 nan 0.000 0.453 73 G N 0.017 108.818 108.800 0.002 0.000 2.509 73 G HA2 -0.131 3.829 3.960 0.001 0.000 0.218 73 G HA3 -0.131 3.829 3.960 0.001 0.000 0.218 73 G C 1.615 176.545 174.900 0.051 0.000 1.124 73 G CA 0.025 45.158 45.100 0.055 0.000 0.776 73 G HN 0.278 nan 8.290 nan 0.000 0.547 74 L N -0.283 120.954 121.223 0.024 0.000 2.313 74 L HA 0.139 4.480 4.340 0.001 0.000 0.214 74 L C 1.795 178.675 176.870 0.017 0.000 1.119 74 L CA 0.539 55.394 54.840 0.025 0.000 0.809 74 L CB -0.047 42.009 42.059 -0.005 0.000 0.933 74 L HN 0.228 nan 8.230 nan 0.000 0.449 75 T N -2.318 112.244 114.554 0.013 0.000 2.768 75 T HA 0.275 4.626 4.350 0.001 0.000 0.268 75 T C -0.323 174.432 174.700 0.091 0.000 0.969 75 T CA -0.453 61.684 62.100 0.063 0.000 1.008 75 T CB 1.900 70.789 68.868 0.034 0.000 1.371 75 T HN -0.097 nan 8.240 nan 0.000 0.587 76 S N 1.600 117.400 115.700 0.166 0.000 2.577 76 S HA 0.341 4.812 4.470 0.001 0.000 0.294 76 S C 0.908 175.569 174.600 0.102 0.000 1.161 76 S CA -0.703 57.547 58.200 0.084 0.000 1.143 76 S CB 0.240 63.446 63.200 0.009 0.000 0.991 76 S HN 0.574 nan 8.310 nan 0.000 0.475 77 L N 4.218 125.478 121.223 0.062 0.000 2.079 77 L HA -0.030 4.310 4.340 0.001 0.000 0.210 77 L C 1.763 178.614 176.870 -0.032 0.000 1.081 77 L CA 1.971 56.836 54.840 0.041 0.000 0.752 77 L CB -0.488 41.560 42.059 -0.018 0.000 0.896 77 L HN 0.598 nan 8.230 nan 0.000 0.433 78 D N -0.928 119.428 120.400 -0.073 0.000 2.133 78 D HA -0.252 4.388 4.640 0.001 0.000 0.195 78 D C 2.312 178.524 176.300 -0.147 0.000 0.997 78 D CA 1.270 55.203 54.000 -0.112 0.000 0.840 78 D CB -0.130 40.616 40.800 -0.089 0.000 0.947 78 D HN 0.318 nan 8.370 nan 0.000 0.452 79 R N -0.893 119.479 120.500 -0.213 0.000 2.092 79 R HA -0.126 4.215 4.340 0.001 0.000 0.231 79 R C 1.492 177.517 176.300 -0.458 0.000 1.119 79 R CA 1.111 56.967 56.100 -0.407 0.000 0.970 79 R CB -0.000 29.902 30.300 -0.663 0.000 0.864 79 R HN 0.245 nan 8.270 nan 0.000 0.440 80 Y N 0.500 120.781 120.300 -0.033 0.000 2.498 80 Y HA 0.141 4.692 4.550 0.001 0.000 0.259 80 Y C 0.234 176.128 175.900 -0.009 0.000 1.086 80 Y CA -0.209 57.877 58.100 -0.024 0.000 1.287 80 Y CB 0.147 38.591 38.460 -0.027 0.000 1.146 80 Y HN -0.051 nan 8.280 nan 0.000 0.523 81 K N 1.321 121.784 120.400 0.106 0.000 2.414 81 K HA 0.297 4.618 4.320 0.001 0.000 0.272 81 K C 0.606 177.242 176.600 0.060 0.000 0.993 81 K CA 0.136 56.497 56.287 0.124 0.000 0.964 81 K CB 0.589 33.089 32.500 -0.000 0.000 0.925 81 K HN 0.139 nan 8.250 nan 0.000 0.487 82 G N 2.279 111.149 108.800 0.117 0.000 2.569 82 G HA2 0.257 4.218 3.960 0.001 0.000 0.249 82 G HA3 0.257 4.218 3.960 0.001 0.000 0.249 82 G C -0.831 174.038 174.900 -0.051 0.000 1.216 82 G CA -0.907 44.140 45.100 -0.089 0.000 0.845 82 G HN 0.650 nan 8.290 nan 0.000 0.568 83 R N 0.030 120.427 120.500 -0.172 0.000 2.502 83 R HA 0.264 4.605 4.340 0.001 0.000 0.298 83 R C -1.065 175.260 176.300 0.043 0.000 1.018 83 R CA -0.612 55.428 56.100 -0.100 0.000 0.899 83 R CB 1.716 31.803 30.300 -0.355 0.000 1.181 83 R HN 0.527 nan 8.270 nan 0.000 0.444 84 C N 5.450 124.803 119.300 0.088 0.000 2.492 84 C HA 0.187 4.647 4.460 0.001 0.000 0.362 84 C C 1.102 176.191 174.990 0.166 0.000 1.207 84 C CA -0.450 58.645 59.018 0.128 0.000 1.626 84 C CB -1.234 26.604 27.740 0.164 0.000 2.239 84 C HN 0.977 nan 8.230 nan 0.000 0.547 85 Y N 1.892 122.272 120.300 0.132 0.000 2.449 85 Y HA 0.516 5.067 4.550 0.001 0.000 0.254 85 Y C 0.265 176.234 175.900 0.114 0.000 1.140 85 Y CA -0.383 57.772 58.100 0.092 0.000 1.272 85 Y CB -0.023 38.548 38.460 0.185 0.000 1.114 85 Y HN 0.521 nan 8.280 nan 0.000 0.525 86 D N 0.459 120.795 120.400 -0.106 0.000 2.836 86 D HA 0.428 5.069 4.640 0.001 0.000 0.215 86 D C -1.698 174.715 176.300 0.188 0.000 1.255 86 D CA -0.389 53.624 54.000 0.021 0.000 0.822 86 D CB 1.763 42.462 40.800 -0.167 0.000 1.656 86 D HN 0.175 nan 8.370 nan 0.000 0.511 87 I N 2.119 122.822 120.570 0.221 0.000 2.478 87 I HA 0.332 4.503 4.170 0.001 0.000 0.287 87 I C -0.366 175.886 176.117 0.225 0.000 1.042 87 I CA -0.656 60.768 61.300 0.206 0.000 1.067 87 I CB 2.145 40.194 38.000 0.082 0.000 1.233 87 I HN 0.199 nan 8.210 nan 0.000 0.431 88 E N 8.022 128.388 120.200 0.276 0.000 2.158 88 E HA 0.444 4.795 4.350 0.001 0.000 0.271 88 E C -2.490 174.251 176.600 0.235 0.000 0.911 88 E CA -2.110 54.437 56.400 0.245 0.000 0.767 88 E CB 2.045 31.930 29.700 0.308 0.000 1.120 88 E HN 0.218 nan 8.360 nan 0.000 0.405 89 P HA 0.055 nan 4.420 nan 0.000 0.279 89 P C -0.547 176.741 177.300 -0.020 0.000 1.239 89 P CA -0.331 62.807 63.100 0.063 0.000 0.789 89 P CB 1.079 32.818 31.700 0.064 0.000 0.933 90 V N 5.518 125.357 119.914 -0.125 0.000 2.406 90 V HA 0.209 4.329 4.120 0.001 0.000 0.272 90 V C -1.709 174.342 176.094 -0.072 0.000 1.043 90 V CA -1.685 60.570 62.300 -0.074 0.000 0.915 90 V CB 0.660 32.435 31.823 -0.079 0.000 0.988 90 V HN 0.579 nan 8.190 nan 0.000 0.466 91 P HA 0.270 nan 4.420 nan 0.000 0.271 91 P C 0.793 178.076 177.300 -0.029 0.000 1.226 91 P CA 0.736 63.818 63.100 -0.031 0.000 0.765 91 P CB 1.137 32.825 31.700 -0.019 0.000 0.835 92 G N 1.713 110.495 108.800 -0.030 0.000 2.176 92 G HA2 -0.148 3.813 3.960 0.001 0.000 0.232 92 G HA3 -0.148 3.813 3.960 0.001 0.000 0.232 92 G C -0.178 174.702 174.900 -0.033 0.000 0.986 92 G CA -0.316 44.770 45.100 -0.023 0.000 0.643 92 G HN 0.570 nan 8.290 nan 0.000 0.522 93 E N 0.355 120.520 120.200 -0.058 0.000 2.248 93 E HA 0.363 4.714 4.350 0.001 0.000 0.267 93 E C -0.115 176.418 176.600 -0.112 0.000 0.877 93 E CA -0.723 55.630 56.400 -0.078 0.000 0.759 93 E CB 1.567 31.209 29.700 -0.096 0.000 1.182 93 E HN 0.138 nan 8.360 nan 0.000 0.418 94 D N 0.871 121.220 120.400 -0.085 0.000 2.194 94 D HA -0.092 4.548 4.640 0.001 0.000 0.204 94 D C 0.686 176.915 176.300 -0.118 0.000 0.964 94 D CA 0.982 54.936 54.000 -0.076 0.000 0.846 94 D CB 0.395 41.176 40.800 -0.032 0.000 0.962 94 D HN 0.243 nan 8.370 nan 0.000 0.490 95 N N 0.006 118.623 118.700 -0.138 0.000 2.466 95 N HA 0.043 4.783 4.740 0.001 0.000 0.272 95 N C -1.153 174.255 175.510 -0.169 0.000 1.455 95 N CA -0.036 52.953 53.050 -0.103 0.000 0.875 95 N CB 0.608 39.103 38.487 0.013 0.000 1.372 95 N HN -0.050 nan 8.380 nan 0.000 0.492 96 Q N 0.323 119.885 119.800 -0.395 0.000 2.353 96 Q HA 0.417 4.757 4.340 0.001 0.000 0.268 96 Q C -1.480 174.175 176.000 -0.574 0.000 1.045 96 Q CA -0.670 54.956 55.803 -0.295 0.000 0.811 96 Q CB 2.052 30.708 28.738 -0.136 0.000 1.305 96 Q HN 0.234 nan 8.270 nan 0.000 0.447 97 Y N 1.041 121.339 120.300 -0.004 0.000 2.504 97 Y HA 0.397 4.948 4.550 0.001 0.000 0.344 97 Y C -0.372 175.519 175.900 -0.014 0.000 1.023 97 Y CA -1.085 57.014 58.100 -0.002 0.000 1.020 97 Y CB 1.433 39.883 38.460 -0.016 0.000 1.282 97 Y HN 0.420 nan 8.280 nan 0.000 0.454 98 I N 2.947 123.602 120.570 0.142 0.000 2.301 98 I HA 0.422 4.593 4.170 0.001 0.000 0.292 98 I C 0.187 176.286 176.117 -0.030 0.000 1.046 98 I CA -0.470 60.830 61.300 -0.000 0.000 1.282 98 I CB 0.317 38.299 38.000 -0.031 0.000 1.409 98 I HN 0.699 nan 8.210 nan 0.000 0.484 99 A N 7.544 130.321 122.820 -0.072 0.000 2.276 99 A HA 0.623 4.943 4.320 0.001 0.000 0.316 99 A C -1.162 176.352 177.584 -0.118 0.000 1.229 99 A CA -0.385 51.633 52.037 -0.030 0.000 0.851 99 A CB 0.352 19.341 19.000 -0.019 0.000 1.165 99 A HN 0.544 nan 8.150 nan 0.000 0.513 100 Y N 1.637 121.893 120.300 -0.073 0.000 2.328 100 Y HA 0.481 5.032 4.550 0.001 0.000 0.337 100 Y C 0.104 175.853 175.900 -0.251 0.000 1.008 100 Y CA -0.313 57.674 58.100 -0.189 0.000 1.129 100 Y CB 1.838 39.959 38.460 -0.564 0.000 1.185 100 Y HN 0.400 nan 8.280 nan 0.000 0.476 101 V N 3.055 123.089 119.914 0.199 0.000 2.604 101 V HA 0.792 4.913 4.120 0.001 0.000 0.305 101 V C -0.349 175.876 176.094 0.219 0.000 1.043 101 V CA -1.088 61.300 62.300 0.147 0.000 0.888 101 V CB 1.649 33.493 31.823 0.035 0.000 0.995 101 V HN 0.840 nan 8.190 nan 0.000 0.429 102 A N 4.170 127.083 122.820 0.155 0.000 2.304 102 A HA 0.881 5.201 4.320 0.001 0.000 0.323 102 A C -1.264 176.208 177.584 -0.187 0.000 1.195 102 A CA -0.325 51.757 52.037 0.074 0.000 0.826 102 A CB 0.543 19.626 19.000 0.139 0.000 1.184 102 A HN 0.729 nan 8.150 nan 0.000 0.496 106 D N 1.676 122.159 120.400 0.139 0.000 2.309 106 D HA -0.033 4.607 4.640 0.001 0.000 0.212 106 D C 2.030 178.373 176.300 0.072 0.000 0.968 106 D CA 1.203 55.289 54.000 0.143 0.000 0.882 106 D CB 0.048 40.988 40.800 0.234 0.000 0.918 106 D HN 0.433 nan 8.370 nan 0.000 0.503 107 L N -0.840 120.341 121.223 -0.070 0.000 2.376 107 L HA 0.006 4.347 4.340 0.001 0.000 0.219 107 L C 0.153 176.697 176.870 -0.545 0.000 1.133 107 L CA 0.375 54.984 54.840 -0.385 0.000 0.816 107 L CB -0.111 41.544 42.059 -0.674 0.000 0.933 107 L HN -0.104 nan 8.230 nan 0.000 0.449 108 F N -0.330 119.582 119.950 -0.063 0.000 2.469 108 F HA 0.286 4.813 4.527 0.001 0.000 0.332 108 F C 0.649 176.481 175.800 0.054 0.000 1.103 108 F CA -1.169 56.790 58.000 -0.070 0.000 0.979 108 F CB 1.077 39.857 39.000 -0.367 0.000 1.137 108 F HN -0.180 nan 8.300 nan 0.000 0.463 109 E N 2.258 122.617 120.200 0.265 0.000 2.351 109 E HA 0.069 4.420 4.350 0.001 0.000 0.266 109 E C -0.653 176.093 176.600 0.244 0.000 1.031 109 E CA -0.459 56.056 56.400 0.192 0.000 0.911 109 E CB 0.471 30.240 29.700 0.114 0.000 0.986 109 E HN 0.503 nan 8.360 nan 0.000 0.446 110 E N 2.743 123.028 120.200 0.143 0.000 2.529 110 E HA 0.101 4.451 4.350 0.001 0.000 0.259 110 E C 0.997 177.374 176.600 -0.372 0.000 0.966 110 E CA 1.375 57.748 56.400 -0.045 0.000 0.937 110 E CB 0.401 30.074 29.700 -0.046 0.000 0.923 110 E HN 0.815 nan 8.360 nan 0.000 0.468 111 G N 2.543 110.711 108.800 -1.054 0.000 2.168 111 G HA2 -0.338 3.622 3.960 0.001 0.000 0.263 111 G HA3 -0.338 3.622 3.960 0.001 0.000 0.263 111 G C 0.358 174.829 174.900 -0.715 0.000 0.977 111 G CA 0.490 44.776 45.100 -1.356 0.000 0.659 111 G HN 0.576 nan 8.290 nan 0.000 0.533 112 S N -0.527 114.986 115.700 -0.312 0.000 2.520 112 S HA 0.556 5.026 4.470 0.001 0.000 0.324 112 S C 1.392 176.155 174.600 0.272 0.000 1.069 112 S CA 0.063 58.303 58.200 0.067 0.000 1.121 112 S CB 1.463 64.711 63.200 0.080 0.000 0.971 112 S HN 0.534 nan 8.310 nan 0.000 0.463 113 V N 5.001 125.050 119.914 0.225 0.000 2.548 113 V HA -0.085 4.035 4.120 0.001 0.000 0.249 113 V C 2.520 178.548 176.094 -0.111 0.000 1.055 113 V CA 2.135 64.416 62.300 -0.032 0.000 1.065 113 V CB -0.920 30.599 31.823 -0.506 0.000 0.681 113 V HN 0.861 nan 8.190 nan 0.000 0.462 114 T N 0.320 114.851 114.554 -0.037 0.000 2.665 114 T HA -0.272 4.079 4.350 0.001 0.000 0.268 114 T C 1.925 176.722 174.700 0.160 0.000 1.035 114 T CA 2.103 64.248 62.100 0.074 0.000 1.151 114 T CB -0.458 68.480 68.868 0.118 0.000 0.862 114 T HN 0.575 nan 8.240 nan 0.000 0.438 115 N N 0.428 119.236 118.700 0.180 0.000 2.142 115 N HA -0.064 4.677 4.740 0.001 0.000 0.186 115 N C 2.141 177.827 175.510 0.293 0.000 1.023 115 N CA 1.104 54.278 53.050 0.207 0.000 0.852 115 N CB -0.236 38.372 38.487 0.201 0.000 0.998 115 N HN 0.388 nan 8.380 nan 0.000 0.424 116 M N -0.139 119.689 119.600 0.380 0.000 2.073 116 M HA -0.208 4.273 4.480 0.001 0.000 0.258 116 M C 1.669 178.128 176.300 0.265 0.000 1.070 116 M CA 1.703 57.231 55.300 0.380 0.000 1.103 116 M CB -0.227 32.525 32.600 0.254 0.000 1.321 116 M HN 0.054 nan 8.290 nan 0.000 0.405 117 F N 0.421 120.386 119.950 0.026 0.000 2.126 117 F HA -0.202 4.326 4.527 0.001 0.000 0.299 117 F C 2.525 178.361 175.800 0.061 0.000 1.096 117 F CA 1.974 59.986 58.000 0.019 0.000 1.255 117 F CB -1.187 37.811 39.000 -0.003 0.000 0.997 117 F HN 0.198 nan 8.300 nan 0.000 0.479 118 T N -1.220 113.480 114.554 0.243 0.000 2.720 118 T HA -0.185 4.165 4.350 0.001 0.000 0.268 118 T C 2.324 177.084 174.700 0.102 0.000 1.037 118 T CA 1.703 63.896 62.100 0.155 0.000 1.144 118 T CB -0.448 68.497 68.868 0.128 0.000 0.864 118 T HN 0.160 nan 8.240 nan 0.000 0.444 119 S N 0.774 116.521 115.700 0.078 0.000 2.335 119 S HA 0.089 4.560 4.470 0.001 0.000 0.217 119 S C 2.076 176.687 174.600 0.018 0.000 1.032 119 S CA 0.823 59.026 58.200 0.005 0.000 0.985 119 S CB -0.326 62.809 63.200 -0.108 0.000 0.896 119 S HN 0.391 nan 8.310 nan 0.000 0.445 120 I N 1.454 122.019 120.570 -0.008 0.000 2.315 120 I HA -0.075 4.096 4.170 0.001 0.000 0.248 120 I C 1.693 177.947 176.117 0.228 0.000 1.117 120 I CA 1.053 62.368 61.300 0.025 0.000 1.404 120 I CB -0.110 37.807 38.000 -0.138 0.000 1.071 120 I HN 0.257 nan 8.210 nan 0.000 0.419 121 V N -2.885 117.102 119.914 0.121 0.000 3.276 121 V HA 0.455 4.576 4.120 0.001 0.000 0.319 121 V C 1.649 177.836 176.094 0.156 0.000 1.427 121 V CA 0.307 62.729 62.300 0.204 0.000 1.102 121 V CB -0.382 31.352 31.823 -0.149 0.000 1.020 121 V HN 0.237 nan 8.190 nan 0.000 0.456 122 G N 1.796 110.689 108.800 0.154 0.000 2.453 122 G HA2 -0.170 3.791 3.960 0.001 0.000 0.215 122 G HA3 -0.170 3.791 3.960 0.001 0.000 0.215 122 G C 1.234 176.231 174.900 0.162 0.000 1.201 122 G CA 1.394 46.575 45.100 0.134 0.000 0.784 122 G HN 0.550 nan 8.290 nan 0.000 0.545 123 N N -0.545 118.272 118.700 0.195 0.000 2.360 123 N HA -0.001 4.739 4.740 0.001 0.000 0.211 123 N C 2.300 178.005 175.510 0.324 0.000 1.147 123 N CA 0.892 54.082 53.050 0.234 0.000 0.866 123 N CB 0.273 38.898 38.487 0.229 0.000 1.206 123 N HN 0.270 nan 8.380 nan 0.000 0.478 124 V N -0.857 119.193 119.914 0.227 0.000 2.568 124 V HA -0.114 4.006 4.120 0.001 0.000 0.253 124 V C 1.666 177.804 176.094 0.074 0.000 1.072 124 V CA 1.382 63.689 62.300 0.012 0.000 1.084 124 V CB -1.214 30.401 31.823 -0.348 0.000 0.676 124 V HN -0.055 nan 8.190 nan 0.000 0.469 125 F N 2.351 122.346 119.950 0.075 0.000 2.604 125 F HA 0.292 4.820 4.527 0.001 0.000 0.298 125 F C 2.293 178.211 175.800 0.197 0.000 1.131 125 F CA 1.099 59.164 58.000 0.109 0.000 1.457 125 F CB -0.657 38.395 39.000 0.087 0.000 1.095 125 F HN 0.355 nan 8.300 nan 0.000 0.574 126 G N -1.783 107.223 108.800 0.344 0.000 3.159 126 G HA2 0.047 4.008 3.960 0.001 0.000 0.232 126 G HA3 0.047 4.008 3.960 0.001 0.000 0.232 126 G C 0.092 175.080 174.900 0.147 0.000 1.116 126 G CA -0.218 45.014 45.100 0.219 0.000 0.767 126 G HN 0.006 nan 8.290 nan 0.000 0.547 127 F N 1.644 121.600 119.950 0.011 0.000 2.578 127 F HA 0.180 4.707 4.527 0.001 0.000 0.381 127 F C 1.779 177.570 175.800 -0.015 0.000 1.069 127 F CA 0.152 58.139 58.000 -0.022 0.000 1.231 127 F CB 1.047 40.002 39.000 -0.075 0.000 1.086 127 F HN -0.038 nan 8.300 nan 0.000 0.564 128 K N 2.787 123.178 120.400 -0.016 0.000 2.160 128 K HA -0.201 4.119 4.320 0.001 0.000 0.206 128 K C 1.943 178.576 176.600 0.056 0.000 1.047 128 K CA 1.363 57.650 56.287 0.000 0.000 0.930 128 K CB -0.137 32.330 32.500 -0.055 0.000 0.720 128 K HN 0.719 nan 8.250 nan 0.000 0.450 129 A N 0.989 123.881 122.820 0.119 0.000 2.209 129 A HA 0.019 4.340 4.320 0.001 0.000 0.212 129 A C 0.680 178.303 177.584 0.064 0.000 1.158 129 A CA 0.480 52.579 52.037 0.104 0.000 0.742 129 A CB -0.444 18.650 19.000 0.156 0.000 0.790 129 A HN 0.231 nan 8.150 nan 0.000 0.472 130 L N -5.698 115.567 121.223 0.070 0.000 2.333 130 L HA 0.681 5.022 4.340 0.001 0.000 0.269 130 L C 0.575 177.477 176.870 0.054 0.000 1.010 130 L CA -0.792 54.068 54.840 0.035 0.000 0.818 130 L CB 1.356 43.402 42.059 -0.021 0.000 1.306 130 L HN -0.028 nan 8.230 nan 0.000 0.430 131 R N 1.205 121.736 120.500 0.052 0.000 2.206 131 R HA 0.677 5.018 4.340 0.001 0.000 0.198 131 R C -0.066 176.289 176.300 0.092 0.000 0.986 131 R CA 0.626 56.760 56.100 0.056 0.000 1.029 131 R CB 0.494 30.820 30.300 0.044 0.000 0.966 131 R HN 0.841 nan 8.270 nan 0.000 0.487 132 A N 0.858 123.755 122.820 0.128 0.000 2.594 132 A HA 0.584 4.905 4.320 0.001 0.000 0.296 132 A C -2.083 175.580 177.584 0.132 0.000 1.061 132 A CA -0.633 51.567 52.037 0.271 0.000 0.689 132 A CB 1.649 20.779 19.000 0.216 0.000 1.280 132 A HN 0.046 nan 8.150 nan 0.000 0.406 133 L N 0.876 122.140 121.223 0.068 0.000 2.482 133 L HA 0.800 5.141 4.340 0.001 0.000 0.263 133 L C -0.631 176.108 176.870 -0.218 0.000 0.957 133 L CA -0.116 54.566 54.840 -0.263 0.000 0.836 133 L CB 1.941 43.573 42.059 -0.712 0.000 1.324 133 L HN 0.826 nan 8.230 nan 0.000 0.406 134 R N 4.188 124.673 120.500 -0.024 0.000 2.502 134 R HA 0.530 4.870 4.340 0.001 0.000 0.300 134 R C -1.731 174.645 176.300 0.127 0.000 0.984 134 R CA -0.907 55.273 56.100 0.134 0.000 0.882 134 R CB 1.634 31.994 30.300 0.098 0.000 1.180 134 R HN 0.673 nan 8.270 nan 0.000 0.444 135 L N 4.699 126.040 121.223 0.197 0.000 2.385 135 L HA 0.178 4.519 4.340 0.001 0.000 0.281 135 L C 0.745 177.520 176.870 -0.158 0.000 1.106 135 L CA 0.673 55.436 54.840 -0.128 0.000 0.856 135 L CB 0.917 42.887 42.059 -0.147 0.000 1.186 135 L HN 0.711 nan 8.230 nan 0.000 0.453 136 E N 2.245 122.241 120.200 -0.340 0.000 2.166 136 E HA 0.101 4.452 4.350 0.001 0.000 0.192 136 E C -0.190 176.159 176.600 -0.419 0.000 0.967 136 E CA 0.482 56.624 56.400 -0.430 0.000 0.840 136 E CB 0.431 29.599 29.700 -0.885 0.000 0.795 136 E HN 0.677 nan 8.360 nan 0.000 0.470 137 D N -1.113 119.055 120.400 -0.387 0.000 2.622 137 D HA 0.419 5.060 4.640 0.001 0.000 0.255 137 D C -1.465 174.881 176.300 0.078 0.000 1.246 137 D CA -0.470 53.468 54.000 -0.103 0.000 0.795 137 D CB 1.526 42.284 40.800 -0.070 0.000 1.369 137 D HN -0.156 nan 8.370 nan 0.000 0.425 138 L N 1.236 122.536 121.223 0.129 0.000 2.431 138 L HA 0.501 4.841 4.340 0.001 0.000 0.266 138 L C -0.422 176.382 176.870 -0.110 0.000 0.978 138 L CA -0.880 53.941 54.840 -0.032 0.000 0.822 138 L CB 2.324 44.304 42.059 -0.130 0.000 1.310 138 L HN 0.177 nan 8.230 nan 0.000 0.409 139 R N 4.319 124.537 120.500 -0.469 0.000 2.215 139 R HA 0.401 4.741 4.340 0.001 0.000 0.337 139 R C -1.009 175.079 176.300 -0.353 0.000 1.010 139 R CA -0.674 55.145 56.100 -0.468 0.000 0.871 139 R CB 0.574 30.407 30.300 -0.779 0.000 1.134 139 R HN 0.427 nan 8.270 nan 0.000 0.477 140 I N 7.460 127.829 120.570 -0.335 0.000 2.301 140 I HA 0.291 4.462 4.170 0.001 0.000 0.292 140 I C -1.978 173.986 176.117 -0.255 0.000 1.046 140 I CA -2.882 58.252 61.300 -0.278 0.000 1.282 140 I CB 0.934 38.738 38.000 -0.327 0.000 1.409 140 I HN 0.257 nan 8.210 nan 0.000 0.484 141 P HA 0.252 nan 4.420 nan 0.000 0.275 141 P C -2.275 175.007 177.300 -0.031 0.000 1.228 141 P CA -1.551 61.496 63.100 -0.088 0.000 0.786 141 P CB 0.582 32.257 31.700 -0.042 0.000 0.927 142 P HA -0.232 nan 4.420 nan 0.000 0.216 142 P C 1.526 178.868 177.300 0.069 0.000 1.154 142 P CA 2.325 65.437 63.100 0.021 0.000 0.865 142 P CB -0.500 31.220 31.700 0.032 0.000 0.789 143 A N -2.078 120.789 122.820 0.078 0.000 1.978 143 A HA -0.241 4.080 4.320 0.001 0.000 0.220 143 A C 2.223 179.922 177.584 0.192 0.000 1.170 143 A CA 1.558 53.661 52.037 0.110 0.000 0.636 143 A CB -1.675 17.381 19.000 0.093 0.000 0.810 143 A HN 0.174 nan 8.150 nan 0.000 0.448 144 Y N -0.226 120.101 120.300 0.046 0.000 2.301 144 Y HA 0.018 4.569 4.550 0.001 0.000 0.295 144 Y C 2.376 178.423 175.900 0.244 0.000 1.119 144 Y CA 0.817 58.981 58.100 0.105 0.000 1.162 144 Y CB -0.298 38.183 38.460 0.035 0.000 1.046 144 Y HN 0.042 nan 8.280 nan 0.000 0.538 145 V N 0.927 120.926 119.914 0.142 0.000 2.317 145 V HA -0.354 3.767 4.120 0.001 0.000 0.251 145 V C 2.233 178.444 176.094 0.194 0.000 1.065 145 V CA 2.193 64.564 62.300 0.117 0.000 1.049 145 V CB -0.540 31.328 31.823 0.076 0.000 0.651 145 V HN 0.262 nan 8.190 nan 0.000 0.450 146 K N 0.485 120.963 120.400 0.131 0.000 2.442 146 K HA -0.083 4.237 4.320 0.001 0.000 0.198 146 K C 2.006 178.635 176.600 0.049 0.000 1.042 146 K CA 1.512 57.855 56.287 0.094 0.000 0.958 146 K CB -0.708 31.835 32.500 0.072 0.000 0.766 146 K HN 0.775 nan 8.250 nan 0.000 0.474 147 T N -2.193 112.361 114.554 0.000 0.000 3.129 147 T HA 0.107 4.457 4.350 0.001 0.000 0.251 147 T C 0.446 174.920 174.700 -0.376 0.000 1.117 147 T CA -0.197 61.785 62.100 -0.196 0.000 1.034 147 T CB -0.240 68.437 68.868 -0.319 0.000 0.968 147 T HN -0.160 nan 8.240 nan 0.000 0.526 148 F N 0.485 120.349 119.950 -0.143 0.000 2.443 148 F HA 0.529 5.057 4.527 0.001 0.000 0.335 148 F C 1.332 177.087 175.800 -0.075 0.000 1.104 148 F CA -1.350 56.575 58.000 -0.125 0.000 1.013 148 F CB 1.662 40.575 39.000 -0.145 0.000 1.136 148 F HN -0.260 nan 8.300 nan 0.000 0.470 149 V N 2.463 122.422 119.914 0.076 0.000 2.332 149 V HA -0.055 4.065 4.120 0.001 0.000 0.248 149 V C 1.436 177.554 176.094 0.040 0.000 1.055 149 V CA 1.621 63.940 62.300 0.032 0.000 1.038 149 V CB -1.376 30.446 31.823 -0.003 0.000 0.651 149 V HN 1.159 nan 8.190 nan 0.000 0.450 153 H N -0.733 118.307 119.070 -0.049 0.000 2.067 153 H HA 0.487 5.044 4.556 0.001 0.000 0.220 153 H C 1.033 176.344 175.328 -0.027 0.000 0.883 153 H CA 1.156 57.186 56.048 -0.031 0.000 1.042 153 H CB 0.478 30.224 29.762 -0.026 0.000 1.305 153 H HN 0.297 nan 8.280 nan 0.000 0.430 154 G N 1.142 109.994 108.800 0.087 0.000 2.756 154 G HA2 -0.210 3.750 3.960 0.001 0.000 0.678 154 G HA3 -0.210 3.750 3.960 0.001 0.000 0.678 154 G C 0.772 175.710 174.900 0.064 0.000 1.349 154 G CA -0.039 45.081 45.100 0.034 0.000 0.847 154 G HN 0.204 nan 8.290 nan 0.000 0.548 155 I N 0.279 120.876 120.570 0.045 0.000 2.127 155 I HA -0.256 3.914 4.170 0.001 0.000 0.241 155 I C 2.954 179.117 176.117 0.076 0.000 1.075 155 I CA 2.410 63.748 61.300 0.063 0.000 1.334 155 I CB -0.281 37.747 38.000 0.047 0.000 1.040 155 I HN 0.783 nan 8.210 nan 0.000 0.405 156 Q N 1.105 120.950 119.800 0.075 0.000 2.002 156 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 156 Q C 2.363 178.423 176.000 0.101 0.000 0.988 156 Q CA 2.611 58.471 55.803 0.096 0.000 0.843 156 Q CB -0.171 28.617 28.738 0.082 0.000 0.908 156 Q HN 0.373 nan 8.270 nan 0.000 0.420 157 V N 1.467 121.435 119.914 0.091 0.000 2.343 157 V HA -0.271 3.849 4.120 0.001 0.000 0.247 157 V C 2.400 178.524 176.094 0.051 0.000 1.051 157 V CA 2.285 64.638 62.300 0.089 0.000 1.036 157 V CB -0.862 31.037 31.823 0.128 0.000 0.654 157 V HN 0.528 nan 8.190 nan 0.000 0.451 158 E N 0.348 120.580 120.200 0.052 0.000 2.038 158 E HA -0.266 4.084 4.350 0.001 0.000 0.195 158 E C 2.476 179.086 176.600 0.016 0.000 1.000 158 E CA 1.551 57.967 56.400 0.027 0.000 0.803 158 E CB -0.130 29.621 29.700 0.085 0.000 0.750 158 E HN 0.498 nan 8.360 nan 0.000 0.448 159 R N 0.285 120.792 120.500 0.011 0.000 2.091 159 R HA -0.141 4.200 4.340 0.001 0.000 0.238 159 R C 2.026 178.218 176.300 -0.181 0.000 1.136 159 R CA 1.594 57.624 56.100 -0.116 0.000 0.959 159 R CB -0.224 30.044 30.300 -0.053 0.000 0.856 159 R HN 0.320 nan 8.270 nan 0.000 0.437 160 D N 0.374 120.799 120.400 0.043 0.000 2.144 160 D HA -0.118 4.523 4.640 0.001 0.000 0.199 160 D C 1.764 178.093 176.300 0.049 0.000 0.984 160 D CA 1.099 55.178 54.000 0.132 0.000 0.834 160 D CB 0.014 40.906 40.800 0.153 0.000 0.955 160 D HN 0.159 nan 8.370 nan 0.000 0.465 161 K N 0.272 120.674 120.400 0.003 0.000 2.062 161 K HA 0.034 4.354 4.320 0.001 0.000 0.205 161 K C 2.226 178.817 176.600 -0.016 0.000 1.051 161 K CA 0.375 56.655 56.287 -0.012 0.000 0.941 161 K CB -0.077 32.386 32.500 -0.062 0.000 0.719 161 K HN 0.224 nan 8.250 nan 0.000 0.440 162 L N 0.614 121.813 121.223 -0.041 0.000 2.492 162 L HA 0.024 4.365 4.340 0.001 0.000 0.223 162 L C 0.669 177.470 176.870 -0.115 0.000 1.132 162 L CA 0.076 54.884 54.840 -0.053 0.000 0.850 162 L CB -0.538 41.502 42.059 -0.032 0.000 0.966 162 L HN 0.398 nan 8.230 nan 0.000 0.454 163 N N 1.256 119.856 118.700 -0.167 0.000 2.740 163 N HA -0.190 4.551 4.740 0.001 0.000 0.248 163 N C -0.481 174.812 175.510 -0.362 0.000 1.062 163 N CA 0.404 53.350 53.050 -0.173 0.000 0.704 163 N CB -0.375 38.117 38.487 0.009 0.000 0.968 163 N HN 0.369 nan 8.380 nan 0.000 0.547 164 K N 1.502 121.494 120.400 -0.680 0.000 2.450 164 K HA 0.366 4.687 4.320 0.001 0.000 0.257 164 K C -1.414 174.774 176.600 -0.687 0.000 0.953 164 K CA -0.322 55.670 56.287 -0.491 0.000 0.844 164 K CB 0.968 33.310 32.500 -0.262 0.000 1.103 164 K HN 0.113 nan 8.250 nan 0.000 0.429 165 Y N -0.523 119.784 120.300 0.013 0.000 2.553 165 Y HA 0.461 5.012 4.550 0.001 0.000 0.347 165 Y C 1.066 176.973 175.900 0.012 0.000 1.019 165 Y CA -0.768 57.342 58.100 0.017 0.000 1.032 165 Y CB 2.553 41.023 38.460 0.016 0.000 1.284 165 Y HN 0.743 nan 8.280 nan 0.000 0.466 166 G N 1.386 110.293 108.800 0.179 0.000 2.176 166 G HA2 -0.175 3.785 3.960 0.001 0.000 0.232 166 G HA3 -0.175 3.785 3.960 0.001 0.000 0.232 166 G C -0.217 174.723 174.900 0.068 0.000 0.986 166 G CA 0.082 45.246 45.100 0.107 0.000 0.643 166 G HN 0.887 nan 8.290 nan 0.000 0.522 167 R N -1.113 119.422 120.500 0.058 0.000 2.733 167 R HA 0.645 4.985 4.340 0.001 0.000 0.272 167 R C 0.431 176.753 176.300 0.036 0.000 1.029 167 R CA -0.504 55.621 56.100 0.042 0.000 0.888 167 R CB 0.153 30.470 30.300 0.028 0.000 1.251 167 R HN 0.973 nan 8.270 nan 0.000 0.464 168 G N 1.223 110.046 108.800 0.039 0.000 2.559 168 G HA2 0.311 4.271 3.960 0.001 0.000 0.235 168 G HA3 0.311 4.271 3.960 0.001 0.000 0.235 168 G C -0.138 174.773 174.900 0.019 0.000 1.266 168 G CA -0.742 44.375 45.100 0.029 0.000 0.847 168 G HN 0.377 nan 8.290 nan 0.000 0.583 169 L N 0.221 121.455 121.223 0.019 0.000 2.399 169 L HA 0.452 4.792 4.340 0.001 0.000 0.266 169 L C 0.267 177.171 176.870 0.057 0.000 1.114 169 L CA -0.552 54.306 54.840 0.031 0.000 0.804 169 L CB 1.081 43.217 42.059 0.128 0.000 1.146 169 L HN 0.225 nan 8.230 nan 0.000 0.451 170 L N 1.173 122.423 121.223 0.045 0.000 2.346 170 L HA 0.770 5.110 4.340 0.001 0.000 0.276 170 L C 0.197 177.134 176.870 0.112 0.000 1.006 170 L CA -0.300 54.600 54.840 0.099 0.000 0.817 170 L CB 1.913 44.015 42.059 0.071 0.000 1.272 170 L HN 0.741 nan 8.230 nan 0.000 0.421 171 G N 0.597 109.485 108.800 0.147 0.000 2.766 171 G HA2 0.648 4.608 3.960 0.001 0.000 0.288 171 G HA3 0.648 4.608 3.960 0.001 0.000 0.288 171 G C -1.734 173.212 174.900 0.076 0.000 1.408 171 G CA -0.425 44.733 45.100 0.095 0.000 0.852 171 G HN 0.462 nan 8.290 nan 0.000 0.487 172 S N -1.302 114.393 115.700 -0.009 0.000 2.548 172 S HA 0.615 5.085 4.470 0.001 0.000 0.278 172 S C -0.810 173.762 174.600 -0.046 0.000 1.150 172 S CA -0.493 57.716 58.200 0.014 0.000 0.907 172 S CB 1.484 64.710 63.200 0.044 0.000 1.108 172 S HN 0.747 nan 8.310 nan 0.000 0.459 173 T N 5.297 119.845 114.554 -0.009 0.000 2.806 173 T HA 0.418 4.768 4.350 0.001 0.000 0.290 173 T C 0.354 175.051 174.700 -0.004 0.000 0.966 173 T CA -0.543 61.557 62.100 0.000 0.000 1.060 173 T CB 0.224 69.121 68.868 0.049 0.000 0.927 173 T HN 0.545 nan 8.240 nan 0.000 0.485 174 I N 3.807 124.355 120.570 -0.037 0.000 2.692 174 I HA 0.233 4.403 4.170 0.001 0.000 0.284 174 I C 0.665 176.741 176.117 -0.068 0.000 1.159 174 I CA 0.094 61.303 61.300 -0.151 0.000 1.423 174 I CB 0.021 37.689 38.000 -0.553 0.000 1.380 174 I HN 0.457 nan 8.210 nan 0.000 0.580 175 K N 6.095 126.460 120.400 -0.058 0.000 2.482 175 K HA 0.550 4.871 4.320 0.001 0.000 0.257 175 K C -2.485 174.109 176.600 -0.009 0.000 0.969 175 K CA -1.631 54.657 56.287 0.002 0.000 0.842 175 K CB 1.636 34.154 32.500 0.030 0.000 1.359 175 K HN 0.261 nan 8.250 nan 0.000 0.441 176 P HA 0.117 nan 4.420 nan 0.000 0.269 176 P C 0.393 177.718 177.300 0.041 0.000 1.215 176 P CA -0.112 62.998 63.100 0.017 0.000 0.780 176 P CB 0.821 32.515 31.700 -0.010 0.000 0.898 177 K N 0.313 120.738 120.400 0.042 0.000 2.015 177 K HA -0.111 4.210 4.320 0.001 0.000 0.216 177 K C 0.754 177.412 176.600 0.097 0.000 1.052 177 K CA 1.356 57.687 56.287 0.074 0.000 0.937 177 K CB -0.331 32.196 32.500 0.046 0.000 0.719 177 K HN 0.398 nan 8.250 nan 0.000 0.446 178 L N -1.965 119.242 121.223 -0.027 0.000 2.323 178 L HA 0.409 4.750 4.340 0.001 0.000 0.265 178 L C 0.790 177.327 176.870 -0.555 0.000 1.012 178 L CA -0.295 54.395 54.840 -0.250 0.000 0.820 178 L CB 2.173 44.103 42.059 -0.215 0.000 1.334 178 L HN 0.524 nan 8.230 nan 0.000 0.427 179 G N 1.228 109.225 108.800 -1.338 0.000 2.218 179 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 179 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 179 G C -0.113 174.624 174.900 -0.271 0.000 0.994 179 G CA -0.550 44.014 45.100 -0.893 0.000 0.637 179 G HN 0.325 nan 8.290 nan 0.000 0.505 180 L N 2.414 123.623 121.223 -0.024 0.000 2.371 180 L HA 0.527 4.867 4.340 0.001 0.000 0.272 180 L C 1.514 178.589 176.870 0.341 0.000 1.124 180 L CA 0.024 54.979 54.840 0.191 0.000 0.816 180 L CB 1.316 43.542 42.059 0.278 0.000 1.129 180 L HN 0.461 nan 8.230 nan 0.000 0.448 181 S N 1.647 117.488 115.700 0.235 0.000 2.603 181 S HA 0.277 4.748 4.470 0.001 0.000 0.268 181 S C 1.084 175.799 174.600 0.192 0.000 1.317 181 S CA -0.183 58.137 58.200 0.200 0.000 1.012 181 S CB 1.572 64.833 63.200 0.102 0.000 0.926 181 S HN 0.707 nan 8.310 nan 0.000 0.539 182 A N 1.724 124.642 122.820 0.163 0.000 1.908 182 A HA -0.139 4.182 4.320 0.001 0.000 0.218 182 A C 2.113 179.743 177.584 0.076 0.000 1.181 182 A CA 2.126 54.294 52.037 0.218 0.000 0.627 182 A CB -1.035 18.173 19.000 0.347 0.000 0.818 182 A HN 0.937 nan 8.150 nan 0.000 0.445 183 K N 0.122 120.345 120.400 -0.295 0.000 2.057 183 K HA -0.107 4.214 4.320 0.001 0.000 0.206 183 K C 1.664 178.084 176.600 -0.301 0.000 1.050 183 K CA 1.777 57.582 56.287 -0.804 0.000 0.935 183 K CB -0.246 31.787 32.500 -0.778 0.000 0.715 183 K HN 0.426 nan 8.250 nan 0.000 0.439 184 N N -0.473 118.172 118.700 -0.091 0.000 2.244 184 N HA -0.136 4.604 4.740 0.001 0.000 0.183 184 N C 1.506 177.047 175.510 0.052 0.000 1.016 184 N CA 0.951 53.996 53.050 -0.008 0.000 0.866 184 N CB -0.333 38.170 38.487 0.027 0.000 0.980 184 N HN 0.228 nan 8.380 nan 0.000 0.430 185 Y N 1.409 121.710 120.300 0.003 0.000 2.097 185 Y HA -0.171 4.380 4.550 0.001 0.000 0.282 185 Y C 2.499 178.405 175.900 0.010 0.000 1.152 185 Y CA 2.006 60.130 58.100 0.039 0.000 1.136 185 Y CB -0.716 37.796 38.460 0.088 0.000 0.975 185 Y HN 0.082 nan 8.280 nan 0.000 0.498 186 G N -0.678 108.225 108.800 0.172 0.000 2.422 186 G HA2 -0.309 3.651 3.960 0.001 0.000 0.218 186 G HA3 -0.309 3.651 3.960 0.001 0.000 0.218 186 G C 1.736 176.684 174.900 0.079 0.000 1.146 186 G CA 0.907 46.074 45.100 0.112 0.000 0.769 186 G HN 0.356 nan 8.290 nan 0.000 0.547 187 R N 0.602 121.122 120.500 0.033 0.000 2.083 187 R HA -0.024 4.317 4.340 0.001 0.000 0.237 187 R C 2.805 179.151 176.300 0.076 0.000 1.137 187 R CA 1.718 57.861 56.100 0.070 0.000 0.951 187 R CB -0.470 29.836 30.300 0.011 0.000 0.851 187 R HN 0.263 nan 8.270 nan 0.000 0.434 188 A N 0.275 123.094 122.820 -0.000 0.000 1.933 188 A HA -0.078 4.243 4.320 0.001 0.000 0.218 188 A C 2.297 179.856 177.584 -0.041 0.000 1.175 188 A CA 1.487 53.497 52.037 -0.046 0.000 0.628 188 A CB -0.481 18.446 19.000 -0.123 0.000 0.814 188 A HN 0.251 nan 8.150 nan 0.000 0.444 189 V N -1.131 118.770 119.914 -0.022 0.000 2.295 189 V HA -0.281 3.840 4.120 0.001 0.000 0.246 189 V C 2.396 178.523 176.094 0.055 0.000 1.049 189 V CA 2.187 64.496 62.300 0.016 0.000 1.024 189 V CB -0.981 30.835 31.823 -0.013 0.000 0.648 189 V HN 0.768 nan 8.190 nan 0.000 0.447 190 Y N 1.388 121.678 120.300 -0.017 0.000 2.181 190 Y HA -0.193 4.357 4.550 0.001 0.000 0.288 190 Y C 2.516 178.412 175.900 -0.006 0.000 1.146 190 Y CA 1.853 59.950 58.100 -0.005 0.000 1.164 190 Y CB -0.313 38.150 38.460 0.004 0.000 0.982 190 Y HN 0.284 nan 8.280 nan 0.000 0.515 191 E N -0.378 119.603 120.200 -0.364 0.000 2.106 191 E HA -0.196 4.154 4.350 0.001 0.000 0.192 191 E C 2.477 178.921 176.600 -0.259 0.000 0.984 191 E CA 1.347 57.497 56.400 -0.417 0.000 0.806 191 E CB -0.861 28.727 29.700 -0.186 0.000 0.750 191 E HN 0.548 nan 8.360 nan 0.000 0.458 192 C N 0.828 120.040 119.300 -0.147 0.000 2.436 192 C HA -0.089 4.372 4.460 0.001 0.000 0.277 192 C C 2.900 177.828 174.990 -0.103 0.000 1.241 192 C CA 0.411 59.370 59.018 -0.097 0.000 1.721 192 C CB -1.182 26.530 27.740 -0.046 0.000 2.043 192 C HN 0.362 nan 8.230 nan 0.000 0.472 193 L N 1.236 122.407 121.223 -0.086 0.000 2.042 193 L HA -0.187 4.153 4.340 0.001 0.000 0.210 193 L C 2.894 179.708 176.870 -0.094 0.000 1.076 193 L CA 1.977 56.779 54.840 -0.064 0.000 0.749 193 L CB -0.759 41.298 42.059 -0.004 0.000 0.893 193 L HN 0.492 nan 8.230 nan 0.000 0.432 194 R N 0.411 120.806 120.500 -0.174 0.000 2.237 194 R HA -0.062 4.279 4.340 0.001 0.000 0.219 194 R C 1.861 178.082 176.300 -0.131 0.000 1.080 194 R CA 1.261 57.261 56.100 -0.167 0.000 0.995 194 R CB -0.619 29.465 30.300 -0.360 0.000 0.875 194 R HN 0.269 nan 8.270 nan 0.000 0.462 195 G N -0.557 108.159 108.800 -0.139 0.000 2.880 195 G HA2 0.259 4.220 3.960 0.001 0.000 0.209 195 G HA3 0.259 4.220 3.960 0.001 0.000 0.209 195 G C 0.863 175.713 174.900 -0.084 0.000 1.157 195 G CA 0.236 45.270 45.100 -0.110 0.000 0.779 195 G HN 0.575 nan 8.290 nan 0.000 0.539 196 G N -0.703 108.050 108.800 -0.078 0.000 2.273 196 G HA2 -0.169 3.792 3.960 0.001 0.000 0.162 196 G HA3 -0.169 3.792 3.960 0.001 0.000 0.162 196 G C 0.249 175.104 174.900 -0.074 0.000 1.006 196 G CA -0.362 44.699 45.100 -0.066 0.000 0.704 196 G HN 0.321 nan 8.290 nan 0.000 0.487 197 L N 1.138 122.315 121.223 -0.077 0.000 2.417 197 L HA 0.358 4.698 4.340 0.001 0.000 0.268 197 L C 1.022 177.811 176.870 -0.134 0.000 1.158 197 L CA -0.570 54.225 54.840 -0.075 0.000 0.819 197 L CB 0.585 42.618 42.059 -0.042 0.000 1.112 197 L HN 0.012 nan 8.230 nan 0.000 0.458 198 D N 1.317 121.585 120.400 -0.219 0.000 2.216 198 D HA 0.063 4.704 4.640 0.001 0.000 0.208 198 D C -0.148 175.782 176.300 -0.617 0.000 0.960 198 D CA 1.426 55.137 54.000 -0.482 0.000 0.861 198 D CB 0.372 40.746 40.800 -0.710 0.000 0.985 198 D HN 0.151 nan 8.370 nan 0.000 0.493 199 F N 0.095 120.003 119.950 -0.071 0.000 2.588 199 F HA 0.295 4.822 4.527 0.001 0.000 0.314 199 F C 0.674 176.310 175.800 -0.272 0.000 1.069 199 F CA -1.062 56.824 58.000 -0.191 0.000 0.931 199 F CB 1.738 40.558 39.000 -0.300 0.000 1.260 199 F HN -0.337 nan 8.300 nan 0.000 0.465 203 D N 1.252 121.781 120.400 0.216 0.000 2.419 203 D HA -0.043 4.598 4.640 0.001 0.000 0.236 203 D C 1.583 177.868 176.300 -0.025 0.000 1.165 203 D CA 0.144 54.196 54.000 0.086 0.000 0.882 203 D CB 1.024 41.892 40.800 0.114 0.000 1.201 203 D HN 0.417 nan 8.370 nan 0.000 0.443 204 E N 2.364 122.423 120.200 -0.235 0.000 2.171 204 E HA -0.267 4.083 4.350 0.001 0.000 0.197 204 E C 0.720 177.218 176.600 -0.170 0.000 0.997 204 E CA 1.299 57.450 56.400 -0.416 0.000 0.810 204 E CB -0.354 28.739 29.700 -1.011 0.000 0.738 204 E HN 0.497 nan 8.360 nan 0.000 0.467 205 N N 0.825 119.482 118.700 -0.071 0.000 2.280 205 N HA 0.013 4.754 4.740 0.001 0.000 0.192 205 N C -0.002 175.548 175.510 0.068 0.000 1.109 205 N CA -0.113 52.935 53.050 -0.003 0.000 0.855 205 N CB 0.163 38.657 38.487 0.012 0.000 0.974 205 N HN -0.052 nan 8.380 nan 0.000 0.482 206 V N 1.932 121.901 119.914 0.092 0.000 2.387 206 V HA 0.185 4.305 4.120 0.001 0.000 0.260 206 V C 0.231 176.374 176.094 0.082 0.000 1.054 206 V CA -0.127 62.251 62.300 0.130 0.000 0.967 206 V CB -0.359 31.558 31.823 0.157 0.000 1.036 206 V HN 0.318 nan 8.190 nan 0.000 0.481 207 N N 2.657 121.389 118.700 0.053 0.000 3.039 207 N HA 0.251 4.991 4.740 0.001 0.000 0.188 207 N C -0.226 175.308 175.510 0.041 0.000 1.310 207 N CA -0.361 52.713 53.050 0.040 0.000 1.111 207 N CB 0.581 39.068 38.487 0.000 0.000 1.311 207 N HN 0.503 nan 8.380 nan 0.000 0.490 208 S N 0.151 115.848 115.700 -0.005 0.000 2.677 208 S HA 0.476 4.946 4.470 0.001 0.000 0.283 208 S C -1.812 172.708 174.600 -0.134 0.000 1.159 208 S CA -0.394 57.798 58.200 -0.013 0.000 1.001 208 S CB 1.263 64.566 63.200 0.172 0.000 1.032 208 S HN 0.262 nan 8.310 nan 0.000 0.487 209 Q N 3.192 122.796 119.800 -0.327 0.000 2.501 209 Q HA 0.465 4.806 4.340 0.001 0.000 0.288 209 Q C -2.139 173.597 176.000 -0.439 0.000 1.051 209 Q CA -1.750 53.796 55.803 -0.428 0.000 0.788 209 Q CB 1.828 30.121 28.738 -0.742 0.000 1.469 209 Q HN 0.272 nan 8.270 nan 0.000 0.416 210 P HA -0.179 nan 4.420 nan 0.000 0.216 210 P C 0.556 177.809 177.300 -0.078 0.000 1.150 210 P CA 1.344 64.384 63.100 -0.101 0.000 0.843 210 P CB 0.057 31.768 31.700 0.019 0.000 0.787 211 F N -2.370 117.594 119.950 0.023 0.000 2.456 211 F HA 0.268 4.795 4.527 0.001 0.000 0.298 211 F C 0.939 176.757 175.800 0.029 0.000 1.104 211 F CA 0.118 58.135 58.000 0.028 0.000 1.435 211 F CB -0.551 38.471 39.000 0.037 0.000 1.078 211 F HN -0.179 nan 8.300 nan 0.000 0.546 212 M N 1.209 120.535 119.600 -0.457 0.000 2.298 212 M HA 0.352 4.832 4.480 0.001 0.000 0.255 212 M C -1.539 174.578 176.300 -0.305 0.000 1.021 212 M CA -0.558 54.602 55.300 -0.234 0.000 0.968 212 M CB 1.187 33.754 32.600 -0.056 0.000 2.037 212 M HN -0.194 nan 8.290 nan 0.000 0.478 213 R N 3.821 124.209 120.500 -0.186 0.000 2.459 213 R HA 0.301 4.641 4.340 0.001 0.000 0.281 213 R C 1.026 177.215 176.300 -0.185 0.000 1.050 213 R CA -0.254 55.733 56.100 -0.188 0.000 1.055 213 R CB 0.638 30.803 30.300 -0.224 0.000 1.045 213 R HN 0.979 nan 8.270 nan 0.000 0.495 214 W N 3.684 124.856 121.300 -0.213 0.000 2.358 214 W HA -0.138 4.523 4.660 0.001 0.000 0.303 214 W C 1.082 177.379 176.519 -0.369 0.000 1.208 214 W CA 0.773 57.952 57.345 -0.277 0.000 1.274 214 W CB -0.423 28.797 29.460 -0.400 0.000 1.138 214 W HN 0.546 nan 8.180 nan 0.000 0.515 215 R N 0.960 120.679 120.500 -1.302 0.000 2.119 215 R HA -0.104 4.237 4.340 0.001 0.000 0.222 215 R C 1.791 177.791 176.300 -0.499 0.000 1.088 215 R CA 1.596 56.944 56.100 -1.253 0.000 0.984 215 R CB -0.302 29.011 30.300 -1.645 0.000 0.884 215 R HN -0.039 nan 8.270 nan 0.000 0.447 216 D N 0.264 120.437 120.400 -0.377 0.000 2.097 216 D HA -0.209 4.431 4.640 0.001 0.000 0.195 216 D C 1.845 178.151 176.300 0.009 0.000 0.989 216 D CA 1.115 55.007 54.000 -0.180 0.000 0.827 216 D CB -0.190 40.571 40.800 -0.064 0.000 0.966 216 D HN 0.237 nan 8.370 nan 0.000 0.456 217 R N -0.219 120.341 120.500 0.099 0.000 2.073 217 R HA -0.148 4.193 4.340 0.001 0.000 0.234 217 R C 2.281 178.775 176.300 0.323 0.000 1.134 217 R CA 1.056 57.294 56.100 0.230 0.000 0.952 217 R CB -0.330 30.067 30.300 0.161 0.000 0.850 217 R HN 0.026 nan 8.270 nan 0.000 0.433 218 F N 0.785 120.757 119.950 0.037 0.000 2.126 218 F HA -0.182 4.346 4.527 0.001 0.000 0.299 218 F C 2.111 177.912 175.800 0.001 0.000 1.096 218 F CA 0.955 58.995 58.000 0.067 0.000 1.255 218 F CB -0.805 38.288 39.000 0.155 0.000 0.997 218 F HN 0.053 nan 8.300 nan 0.000 0.479 219 L N -1.443 119.843 121.223 0.106 0.000 2.005 219 L HA -0.193 4.148 4.340 0.001 0.000 0.207 219 L C 2.324 179.152 176.870 -0.070 0.000 1.072 219 L CA 1.584 56.385 54.840 -0.066 0.000 0.744 219 L CB -0.982 40.916 42.059 -0.270 0.000 0.895 219 L HN -0.050 nan 8.230 nan 0.000 0.433 220 F N -1.443 118.535 119.950 0.047 0.000 2.186 220 F HA -0.165 4.362 4.527 0.001 0.000 0.299 220 F C 2.408 178.213 175.800 0.009 0.000 1.090 220 F CA 0.994 59.014 58.000 0.032 0.000 1.307 220 F CB -1.093 37.934 39.000 0.045 0.000 1.019 220 F HN -0.182 nan 8.300 nan 0.000 0.489 221 V N -0.054 119.957 119.914 0.162 0.000 2.295 221 V HA -0.321 3.799 4.120 0.001 0.000 0.246 221 V C 2.617 178.676 176.094 -0.058 0.000 1.049 221 V CA 1.777 64.065 62.300 -0.020 0.000 1.024 221 V CB -1.366 30.341 31.823 -0.192 0.000 0.648 221 V HN 0.350 nan 8.190 nan 0.000 0.447 222 A N -0.608 122.184 122.820 -0.045 0.000 1.908 222 A HA -0.314 4.007 4.320 0.001 0.000 0.218 222 A C 2.291 179.822 177.584 -0.089 0.000 1.181 222 A CA 2.188 54.141 52.037 -0.140 0.000 0.627 222 A CB -0.592 18.408 19.000 0.000 0.000 0.818 222 A HN 0.627 nan 8.150 nan 0.000 0.445 223 E N -0.310 119.928 120.200 0.063 0.000 2.085 223 E HA -0.167 4.184 4.350 0.001 0.000 0.194 223 E C 2.183 178.823 176.600 0.067 0.000 0.994 223 E CA 1.080 57.550 56.400 0.115 0.000 0.801 223 E CB -0.241 29.540 29.700 0.135 0.000 0.743 223 E HN 0.566 nan 8.360 nan 0.000 0.453 224 A N 1.016 123.868 122.820 0.052 0.000 1.877 224 A HA -0.160 4.161 4.320 0.001 0.000 0.216 224 A C 2.156 179.788 177.584 0.081 0.000 1.186 224 A CA 1.251 53.335 52.037 0.079 0.000 0.620 224 A CB -0.623 18.442 19.000 0.108 0.000 0.822 224 A HN 0.298 nan 8.150 nan 0.000 0.443 225 I N -1.662 118.884 120.570 -0.041 0.000 2.118 225 I HA -0.316 3.855 4.170 0.001 0.000 0.241 225 I C 2.370 178.465 176.117 -0.038 0.000 1.070 225 I CA 1.631 62.868 61.300 -0.104 0.000 1.327 225 I CB -0.434 37.379 38.000 -0.311 0.000 1.034 225 I HN 0.400 nan 8.210 nan 0.000 0.405 226 Y N 0.586 120.926 120.300 0.066 0.000 2.314 226 Y HA -0.169 4.382 4.550 0.001 0.000 0.293 226 Y C 2.490 178.416 175.900 0.043 0.000 1.129 226 Y CA 0.927 59.056 58.100 0.048 0.000 1.201 226 Y CB -0.686 37.794 38.460 0.034 0.000 0.999 226 Y HN 0.112 nan 8.280 nan 0.000 0.541 227 K N 0.271 120.772 120.400 0.167 0.000 2.025 227 K HA -0.136 4.184 4.320 0.001 0.000 0.207 227 K C 2.307 179.019 176.600 0.186 0.000 1.049 227 K CA 1.190 57.527 56.287 0.083 0.000 0.933 227 K CB -0.243 32.169 32.500 -0.147 0.000 0.714 227 K HN 0.206 nan 8.250 nan 0.000 0.438 228 A N 1.015 123.997 122.820 0.270 0.000 1.930 228 A HA -0.222 4.098 4.320 0.001 0.000 0.217 228 A C 2.076 179.742 177.584 0.137 0.000 1.175 228 A CA 1.634 53.817 52.037 0.243 0.000 0.627 228 A CB -0.586 18.524 19.000 0.183 0.000 0.815 228 A HN 0.566 nan 8.150 nan 0.000 0.443 229 Q N -0.577 119.301 119.800 0.130 0.000 2.079 229 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 229 Q C 2.138 178.197 176.000 0.099 0.000 0.974 229 Q CA 1.478 57.346 55.803 0.107 0.000 0.840 229 Q CB -0.323 28.503 28.738 0.146 0.000 0.898 229 Q HN 0.597 nan 8.270 nan 0.000 0.430 230 A N 0.655 123.543 122.820 0.113 0.000 1.930 230 A HA -0.213 4.107 4.320 0.001 0.000 0.217 230 A C 1.861 179.490 177.584 0.074 0.000 1.175 230 A CA 1.538 53.623 52.037 0.081 0.000 0.627 230 A CB -0.569 18.474 19.000 0.072 0.000 0.815 230 A HN 0.609 nan 8.150 nan 0.000 0.443 231 E N -0.381 119.877 120.200 0.097 0.000 2.106 231 E HA -0.154 4.197 4.350 0.001 0.000 0.192 231 E C 1.940 178.577 176.600 0.063 0.000 0.984 231 E CA 1.751 58.207 56.400 0.093 0.000 0.806 231 E CB -0.034 29.759 29.700 0.154 0.000 0.750 231 E HN 0.719 nan 8.360 nan 0.000 0.458 232 T N -4.241 110.346 114.554 0.055 0.000 3.015 232 T HA 0.267 4.618 4.350 0.001 0.000 0.250 232 T C 1.528 176.243 174.700 0.025 0.000 1.057 232 T CA 0.567 62.685 62.100 0.030 0.000 1.066 232 T CB 0.607 69.482 68.868 0.013 0.000 0.959 232 T HN 0.305 nan 8.240 nan 0.000 0.488 233 G N 1.264 110.084 108.800 0.033 0.000 2.162 233 G HA2 -0.218 3.742 3.960 0.001 0.000 0.260 233 G HA3 -0.218 3.742 3.960 0.001 0.000 0.260 233 G C -0.265 174.646 174.900 0.019 0.000 0.976 233 G CA 0.244 45.361 45.100 0.028 0.000 0.655 233 G HN 0.674 nan 8.290 nan 0.000 0.533 234 E N -0.422 119.785 120.200 0.010 0.000 2.195 234 E HA 0.518 4.868 4.350 0.001 0.000 0.271 234 E C 0.315 176.908 176.600 -0.011 0.000 0.923 234 E CA -1.057 55.337 56.400 -0.011 0.000 0.790 234 E CB 2.457 32.136 29.700 -0.035 0.000 1.155 234 E HN 0.066 nan 8.360 nan 0.000 0.402 235 V N 4.009 123.909 119.914 -0.023 0.000 2.617 235 V HA -0.037 4.084 4.120 0.001 0.000 0.304 235 V C 0.275 176.328 176.094 -0.067 0.000 1.040 235 V CA 0.584 62.874 62.300 -0.017 0.000 1.149 235 V CB -0.112 31.701 31.823 -0.017 0.000 0.914 235 V HN 0.521 nan 8.190 nan 0.000 0.487 236 K N 3.206 123.592 120.400 -0.024 0.000 2.395 236 K HA 0.845 5.166 4.320 0.001 0.000 0.247 236 K C -0.002 176.618 176.600 0.034 0.000 0.973 236 K CA -0.449 55.808 56.287 -0.051 0.000 0.828 236 K CB 2.497 34.988 32.500 -0.014 0.000 1.272 236 K HN 0.827 nan 8.250 nan 0.000 0.439 237 G N 0.085 108.957 108.800 0.120 0.000 2.684 237 G HA2 0.393 4.353 3.960 0.001 0.000 0.290 237 G HA3 0.393 4.353 3.960 0.001 0.000 0.290 237 G C -1.955 173.126 174.900 0.302 0.000 1.425 237 G CA -0.291 44.978 45.100 0.281 0.000 0.822 237 G HN 0.554 nan 8.290 nan 0.000 0.482 238 H N 0.246 119.370 119.070 0.089 0.000 2.934 238 H HA 0.316 4.872 4.556 0.001 0.000 0.340 238 H C -1.165 174.160 175.328 -0.004 0.000 1.008 238 H CA -0.585 55.441 56.048 -0.035 0.000 1.317 238 H CB 1.399 31.141 29.762 -0.033 0.000 1.670 238 H HN 0.381 nan 8.280 nan 0.000 0.516 239 Y N 5.659 125.712 120.300 -0.412 0.000 2.644 239 Y HA 0.116 4.667 4.550 0.001 0.000 0.354 239 Y C 0.726 176.506 175.900 -0.199 0.000 1.166 239 Y CA -0.612 57.307 58.100 -0.302 0.000 1.591 239 Y CB -0.743 37.492 38.460 -0.375 0.000 1.346 239 Y HN 0.322 nan 8.280 nan 0.000 0.497 240 L N 3.444 124.686 121.223 0.030 0.000 2.418 240 L HA 0.091 4.432 4.340 0.001 0.000 0.274 240 L C 0.740 177.606 176.870 -0.006 0.000 1.135 240 L CA 0.154 54.918 54.840 -0.127 0.000 0.870 240 L CB 0.216 41.828 42.059 -0.745 0.000 1.154 240 L HN 0.597 nan 8.230 nan 0.000 0.462 241 N N 2.081 120.860 118.700 0.132 0.000 2.416 241 N HA 0.140 4.880 4.740 0.001 0.000 0.265 241 N C 0.661 176.304 175.510 0.221 0.000 1.195 241 N CA -0.094 53.058 53.050 0.170 0.000 0.943 241 N CB 0.945 39.522 38.487 0.149 0.000 1.115 241 N HN 0.775 nan 8.380 nan 0.000 0.481 242 A N 2.740 125.653 122.820 0.154 0.000 2.275 242 A HA 0.057 4.378 4.320 0.001 0.000 0.212 242 A C 0.710 178.316 177.584 0.038 0.000 1.201 242 A CA 0.008 52.084 52.037 0.066 0.000 0.843 242 A CB 0.030 19.036 19.000 0.009 0.000 0.873 242 A HN 0.585 nan 8.150 nan 0.000 0.492 243 T N 1.733 116.367 114.554 0.133 0.000 2.905 243 T HA 0.430 4.781 4.350 0.001 0.000 0.299 243 T C 0.213 174.912 174.700 -0.001 0.000 1.024 243 T CA 0.939 63.114 62.100 0.125 0.000 1.151 243 T CB 0.608 69.490 68.868 0.022 0.000 0.987 243 T HN 0.768 nan 8.240 nan 0.000 0.535 244 A N 2.286 125.099 122.820 -0.013 0.000 2.588 244 A HA 0.790 5.111 4.320 0.001 0.000 0.290 244 A C 1.231 178.786 177.584 -0.048 0.000 1.136 244 A CA -0.307 51.686 52.037 -0.073 0.000 0.681 244 A CB 0.616 19.523 19.000 -0.155 0.000 1.282 244 A HN 0.770 nan 8.150 nan 0.000 0.421 245 G N -0.772 107.993 108.800 -0.058 0.000 2.572 245 G HA2 0.372 4.332 3.960 0.001 0.000 0.216 245 G HA3 0.372 4.332 3.960 0.001 0.000 0.216 245 G C 0.616 175.492 174.900 -0.039 0.000 1.133 245 G CA 1.700 46.775 45.100 -0.042 0.000 0.791 245 G HN 1.683 nan 8.290 nan 0.000 0.538 246 T N -4.483 110.039 114.554 -0.053 0.000 2.883 246 T HA 0.265 4.616 4.350 0.001 0.000 0.301 246 T C 0.837 175.495 174.700 -0.068 0.000 1.158 246 T CA -0.240 61.830 62.100 -0.050 0.000 1.007 246 T CB 1.297 70.136 68.868 -0.049 0.000 1.186 246 T HN -0.093 nan 8.240 nan 0.000 0.499 247 C N 0.723 119.986 119.300 -0.062 0.000 2.425 247 C HA -0.017 4.444 4.460 0.001 0.000 0.277 247 C C 2.588 177.513 174.990 -0.107 0.000 1.280 247 C CA 0.942 59.911 59.018 -0.082 0.000 1.744 247 C CB -1.347 26.357 27.740 -0.061 0.000 1.989 247 C HN 1.012 nan 8.230 nan 0.000 0.491 248 E N 0.930 121.076 120.200 -0.089 0.000 2.077 248 E HA -0.143 4.208 4.350 0.001 0.000 0.193 248 E C 2.232 178.754 176.600 -0.131 0.000 0.989 248 E CA 0.952 57.296 56.400 -0.095 0.000 0.800 248 E CB -0.295 29.368 29.700 -0.062 0.000 0.746 248 E HN 0.525 nan 8.360 nan 0.000 0.452 249 E N 0.223 120.339 120.200 -0.140 0.000 2.051 249 E HA -0.176 4.175 4.350 0.001 0.000 0.192 249 E C 2.045 178.458 176.600 -0.311 0.000 0.991 249 E CA 0.858 57.133 56.400 -0.210 0.000 0.799 249 E CB -0.315 29.273 29.700 -0.186 0.000 0.748 249 E HN 0.318 nan 8.360 nan 0.000 0.449 250 M N -0.212 119.240 119.600 -0.246 0.000 2.082 250 M HA -0.213 4.267 4.480 0.001 0.000 0.258 250 M C 1.968 178.087 176.300 -0.302 0.000 1.069 250 M CA 1.473 56.621 55.300 -0.254 0.000 1.102 250 M CB -0.005 32.481 32.600 -0.189 0.000 1.336 250 M HN 0.034 nan 8.290 nan 0.000 0.404 251 M N 0.028 119.456 119.600 -0.287 0.000 2.175 251 M HA -0.163 4.318 4.480 0.001 0.000 0.264 251 M C 1.977 178.074 176.300 -0.338 0.000 1.063 251 M CA 1.662 56.748 55.300 -0.357 0.000 1.119 251 M CB -1.166 31.262 32.600 -0.286 0.000 1.377 251 M HN 0.273 nan 8.290 nan 0.000 0.415 252 K N -0.112 120.123 120.400 -0.275 0.000 2.063 252 K HA -0.161 4.159 4.320 0.001 0.000 0.208 252 K C 2.112 178.525 176.600 -0.311 0.000 1.048 252 K CA 1.481 57.635 56.287 -0.221 0.000 0.928 252 K CB -0.015 32.376 32.500 -0.180 0.000 0.713 252 K HN 0.282 nan 8.250 nan 0.000 0.442 253 R N -0.312 119.831 120.500 -0.595 0.000 2.092 253 R HA -0.070 4.271 4.340 0.001 0.000 0.231 253 R C 2.318 178.596 176.300 -0.037 0.000 1.119 253 R CA 1.176 56.890 56.100 -0.643 0.000 0.970 253 R CB -0.246 29.578 30.300 -0.794 0.000 0.864 253 R HN 0.180 nan 8.270 nan 0.000 0.440 254 A N 1.120 123.859 122.820 -0.136 0.000 1.898 254 A HA -0.013 4.307 4.320 0.001 0.000 0.216 254 A C 1.388 178.991 177.584 0.031 0.000 1.181 254 A CA 0.672 52.667 52.037 -0.070 0.000 0.620 254 A CB -0.394 18.401 19.000 -0.342 0.000 0.819 254 A HN 0.041 nan 8.150 nan 0.000 0.442 258 K N 0.848 121.381 120.400 0.222 0.000 2.032 258 K HA -0.189 4.132 4.320 0.001 0.000 0.209 258 K C 1.468 178.165 176.600 0.161 0.000 1.048 258 K CA 2.044 58.447 56.287 0.194 0.000 0.927 258 K CB -0.215 32.429 32.500 0.240 0.000 0.712 258 K HN 0.603 nan 8.250 nan 0.000 0.441 259 E N 0.372 120.672 120.200 0.167 0.000 2.265 259 E HA -0.131 4.220 4.350 0.001 0.000 0.196 259 E C 1.855 178.538 176.600 0.139 0.000 0.996 259 E CA 0.808 57.290 56.400 0.137 0.000 0.832 259 E CB 0.020 29.797 29.700 0.128 0.000 0.756 259 E HN 0.360 nan 8.360 nan 0.000 0.491 260 L N -0.634 120.692 121.223 0.171 0.000 2.558 260 L HA 0.129 4.470 4.340 0.001 0.000 0.225 260 L C 1.398 178.407 176.870 0.232 0.000 1.128 260 L CA 0.297 55.252 54.840 0.193 0.000 0.868 260 L CB 0.026 42.203 42.059 0.196 0.000 1.006 260 L HN 0.231 nan 8.230 nan 0.000 0.454 261 G N 1.039 109.952 108.800 0.188 0.000 2.179 261 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 261 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 261 G C 0.358 175.393 174.900 0.224 0.000 1.010 261 G CA 0.368 45.582 45.100 0.190 0.000 0.736 261 G HN 0.277 nan 8.290 nan 0.000 0.513 262 V N -2.536 117.477 119.914 0.165 0.000 2.953 262 V HA 0.741 4.861 4.120 0.001 0.000 0.304 262 V C -0.047 176.100 176.094 0.089 0.000 1.073 262 V CA -0.986 61.367 62.300 0.090 0.000 1.064 262 V CB 1.334 33.156 31.823 -0.001 0.000 1.047 262 V HN 0.047 nan 8.190 nan 0.000 0.478 263 P HA 0.255 nan 4.420 nan 0.000 0.227 263 P C 0.113 177.446 177.300 0.055 0.000 1.161 263 P CA 0.776 63.926 63.100 0.082 0.000 0.788 263 P CB 0.550 32.325 31.700 0.126 0.000 0.822 264 I N -0.151 120.455 120.570 0.060 0.000 2.680 264 I HA 0.346 4.516 4.170 0.001 0.000 0.291 264 I C -1.135 174.994 176.117 0.020 0.000 1.244 264 I CA -1.513 59.797 61.300 0.016 0.000 1.042 264 I CB 2.151 40.145 38.000 -0.010 0.000 1.277 264 I HN -0.246 nan 8.210 nan 0.000 0.423 265 I N 4.731 125.297 120.570 -0.006 0.000 3.067 265 I HA 0.692 4.862 4.170 0.001 0.000 0.312 265 I C -0.755 175.365 176.117 0.005 0.000 1.073 265 I CA -0.946 60.359 61.300 0.010 0.000 1.016 265 I CB 2.115 40.135 38.000 0.034 0.000 1.227 265 I HN 0.704 nan 8.210 nan 0.000 0.456 266 M N 1.701 121.341 119.600 0.068 0.000 2.690 266 M HA 0.639 5.120 4.480 0.001 0.000 0.302 266 M C -1.562 174.843 176.300 0.175 0.000 1.234 266 M CA -0.508 54.865 55.300 0.122 0.000 0.853 266 M CB 2.228 34.961 32.600 0.221 0.000 1.748 266 M HN 0.794 nan 8.290 nan 0.000 0.469 267 H N -0.142 118.951 119.070 0.039 0.000 2.954 267 H HA 0.438 4.995 4.556 0.001 0.000 0.361 267 H C -1.984 173.382 175.328 0.063 0.000 1.122 267 H CA -0.547 55.517 56.048 0.027 0.000 1.217 267 H CB 1.711 31.475 29.762 0.002 0.000 1.776 267 H HN 0.764 nan 8.280 nan 0.000 0.533 268 D N 5.041 125.188 120.400 -0.422 0.000 2.422 268 D HA 0.000 4.641 4.640 0.001 0.000 0.227 268 D C 0.747 176.722 176.300 -0.542 0.000 1.190 268 D CA -0.189 53.629 54.000 -0.304 0.000 0.905 268 D CB -0.065 40.602 40.800 -0.221 0.000 1.034 268 D HN 0.625 nan 8.370 nan 0.000 0.507 269 Y N 0.922 120.945 120.300 -0.462 0.000 2.439 269 Y HA 0.024 4.575 4.550 0.001 0.000 0.292 269 Y C 1.249 176.857 175.900 -0.486 0.000 1.130 269 Y CA 0.660 58.517 58.100 -0.404 0.000 1.254 269 Y CB -0.389 37.940 38.460 -0.218 0.000 1.000 269 Y HN 0.233 nan 8.280 nan 0.000 0.554 270 L N 0.289 120.982 121.223 -0.883 0.000 2.202 270 L HA -0.020 4.321 4.340 0.001 0.000 0.205 270 L C 2.560 179.153 176.870 -0.463 0.000 1.083 270 L CA 1.360 55.696 54.840 -0.839 0.000 0.790 270 L CB -0.605 40.994 42.059 -0.767 0.000 0.942 270 L HN 0.394 nan 8.230 nan 0.000 0.452 271 T N -3.636 110.712 114.554 -0.342 0.000 2.978 271 T HA 0.016 4.367 4.350 0.001 0.000 0.262 271 T C 1.883 176.466 174.700 -0.195 0.000 1.063 271 T CA 0.767 62.733 62.100 -0.223 0.000 1.140 271 T CB -0.405 68.364 68.868 -0.165 0.000 0.886 271 T HN 0.287 nan 8.240 nan 0.000 0.470 272 G N 1.465 110.115 108.800 -0.249 0.000 2.394 272 G HA2 0.424 4.385 3.960 0.001 0.000 0.214 272 G HA3 0.424 4.385 3.960 0.001 0.000 0.214 272 G C 0.876 175.743 174.900 -0.056 0.000 1.176 272 G CA 0.265 45.299 45.100 -0.111 0.000 0.786 272 G HN 1.267 nan 8.290 nan 0.000 0.533 273 G N -2.028 106.679 108.800 -0.154 0.000 2.539 273 G HA2 0.004 3.965 3.960 0.001 0.000 0.686 273 G HA3 0.004 3.965 3.960 0.001 0.000 0.686 273 G C 0.104 174.955 174.900 -0.083 0.000 1.258 273 G CA -0.171 44.818 45.100 -0.185 0.000 0.846 273 G HN 0.089 nan 8.290 nan 0.000 0.647 274 F N 0.636 120.578 119.950 -0.013 0.000 2.216 274 F HA -0.008 4.520 4.527 0.001 0.000 0.300 274 F C 3.073 178.892 175.800 0.031 0.000 1.085 274 F CA 2.282 60.288 58.000 0.011 0.000 1.326 274 F CB -0.579 38.374 39.000 -0.078 0.000 1.027 274 F HN 0.546 nan 8.300 nan 0.000 0.497 275 T N -0.292 114.381 114.554 0.198 0.000 2.737 275 T HA -0.140 4.211 4.350 0.001 0.000 0.265 275 T C 2.338 177.083 174.700 0.075 0.000 1.038 275 T CA 1.337 63.508 62.100 0.118 0.000 1.144 275 T CB -0.670 68.247 68.868 0.082 0.000 0.866 275 T HN 0.267 nan 8.240 nan 0.000 0.434 276 A N 2.055 124.912 122.820 0.062 0.000 1.933 276 A HA -0.144 4.177 4.320 0.001 0.000 0.218 276 A C 2.264 179.812 177.584 -0.060 0.000 1.175 276 A CA 1.606 53.642 52.037 -0.001 0.000 0.628 276 A CB -0.775 18.241 19.000 0.026 0.000 0.814 276 A HN 0.539 nan 8.150 nan 0.000 0.444 277 N N -0.509 118.233 118.700 0.069 0.000 2.142 277 N HA -0.141 4.600 4.740 0.001 0.000 0.186 277 N C 1.640 177.171 175.510 0.035 0.000 1.023 277 N CA 2.022 55.111 53.050 0.064 0.000 0.852 277 N CB -0.180 38.484 38.487 0.296 0.000 0.998 277 N HN 0.431 nan 8.380 nan 0.000 0.424 278 T N 0.242 114.851 114.554 0.092 0.000 2.684 278 T HA -0.083 4.268 4.350 0.001 0.000 0.267 278 T C 2.140 176.855 174.700 0.025 0.000 1.036 278 T CA 1.433 63.576 62.100 0.072 0.000 1.148 278 T CB -0.432 68.496 68.868 0.100 0.000 0.863 278 T HN 0.201 nan 8.240 nan 0.000 0.436 279 S N 1.256 116.961 115.700 0.008 0.000 2.359 279 S HA -0.096 4.374 4.470 0.001 0.000 0.223 279 S C 1.952 176.548 174.600 -0.008 0.000 1.039 279 S CA 0.996 59.193 58.200 -0.005 0.000 1.042 279 S CB -0.590 62.594 63.200 -0.026 0.000 0.915 279 S HN 0.242 nan 8.310 nan 0.000 0.439 280 L N 1.661 122.838 121.223 -0.076 0.000 2.046 280 L HA -0.033 4.308 4.340 0.001 0.000 0.208 280 L C 2.376 179.250 176.870 0.007 0.000 1.077 280 L CA 1.845 56.638 54.840 -0.079 0.000 0.747 280 L CB -1.084 40.819 42.059 -0.260 0.000 0.896 280 L HN 0.266 nan 8.230 nan 0.000 0.432 281 A N -0.359 122.451 122.820 -0.018 0.000 1.883 281 A HA -0.220 4.100 4.320 0.001 0.000 0.217 281 A C 2.266 179.838 177.584 -0.019 0.000 1.186 281 A CA 2.224 54.249 52.037 -0.020 0.000 0.624 281 A CB -0.891 18.095 19.000 -0.023 0.000 0.822 281 A HN 0.490 nan 8.150 nan 0.000 0.444 282 I N -2.206 118.364 120.570 0.001 0.000 2.286 282 I HA -0.254 3.916 4.170 0.001 0.000 0.248 282 I C 2.433 178.552 176.117 0.003 0.000 1.115 282 I CA 1.640 62.935 61.300 -0.008 0.000 1.392 282 I CB -0.380 37.622 38.000 0.004 0.000 1.065 282 I HN 0.535 nan 8.210 nan 0.000 0.418 283 Y N 0.893 121.163 120.300 -0.050 0.000 2.181 283 Y HA -0.328 4.222 4.550 0.001 0.000 0.288 283 Y C 2.698 178.582 175.900 -0.027 0.000 1.146 283 Y CA 1.664 59.742 58.100 -0.037 0.000 1.164 283 Y CB -0.379 38.057 38.460 -0.040 0.000 0.982 283 Y HN 0.188 nan 8.280 nan 0.000 0.515 284 C N 0.078 119.413 119.300 0.058 0.000 2.429 284 C HA -0.133 4.328 4.460 0.001 0.000 0.277 284 C C 2.729 177.666 174.990 -0.088 0.000 1.262 284 C CA 1.349 60.379 59.018 0.019 0.000 1.733 284 C CB -1.209 26.569 27.740 0.063 0.000 2.010 284 C HN 0.575 nan 8.230 nan 0.000 0.483 285 R N 1.855 122.251 120.500 -0.174 0.000 2.096 285 R HA -0.129 4.211 4.340 0.001 0.000 0.240 285 R C 1.451 177.651 176.300 -0.167 0.000 1.139 285 R CA 2.108 58.061 56.100 -0.245 0.000 0.952 285 R CB -0.873 29.309 30.300 -0.196 0.000 0.854 285 R HN 0.441 nan 8.270 nan 0.000 0.436 286 D N -0.567 119.722 120.400 -0.185 0.000 2.317 286 D HA -0.019 4.621 4.640 0.001 0.000 0.211 286 D C 0.416 176.587 176.300 -0.215 0.000 0.966 286 D CA 0.780 54.668 54.000 -0.186 0.000 0.876 286 D CB 0.053 40.736 40.800 -0.194 0.000 0.927 286 D HN 0.362 nan 8.370 nan 0.000 0.519 287 N N -0.736 117.804 118.700 -0.266 0.000 2.160 287 N HA 0.110 4.850 4.740 0.001 0.000 0.226 287 N C 0.726 176.205 175.510 -0.052 0.000 1.256 287 N CA 0.304 53.219 53.050 -0.225 0.000 0.890 287 N CB 1.917 40.120 38.487 -0.473 0.000 1.116 287 N HN 0.036 nan 8.380 nan 0.000 0.517 288 G N 1.842 110.665 108.800 0.038 0.000 2.246 288 G HA2 -0.265 3.695 3.960 0.001 0.000 0.273 288 G HA3 -0.265 3.695 3.960 0.001 0.000 0.273 288 G C -0.237 174.740 174.900 0.129 0.000 1.055 288 G CA 0.141 45.342 45.100 0.168 0.000 0.851 288 G HN 0.231 nan 8.290 nan 0.000 0.500 289 L N -0.284 121.052 121.223 0.187 0.000 2.309 289 L HA 0.576 4.917 4.340 0.001 0.000 0.282 289 L C 1.137 178.104 176.870 0.163 0.000 1.036 289 L CA -1.121 53.796 54.840 0.127 0.000 0.806 289 L CB 1.295 43.433 42.059 0.132 0.000 1.220 289 L HN 0.098 nan 8.230 nan 0.000 0.429 290 L N 3.599 124.814 121.223 -0.014 0.000 2.439 290 L HA 0.197 4.538 4.340 0.001 0.000 0.269 290 L C -0.420 176.397 176.870 -0.088 0.000 1.179 290 L CA -0.204 54.600 54.840 -0.059 0.000 0.828 290 L CB 0.670 42.614 42.059 -0.192 0.000 1.106 290 L HN 0.367 nan 8.230 nan 0.000 0.467 291 L N 2.851 123.991 121.223 -0.139 0.000 2.345 291 L HA 0.346 4.687 4.340 0.001 0.000 0.274 291 L C -0.590 176.099 176.870 -0.301 0.000 0.999 291 L CA -0.249 54.498 54.840 -0.155 0.000 0.849 291 L CB 0.971 42.984 42.059 -0.076 0.000 1.220 291 L HN 0.477 nan 8.230 nan 0.000 0.422 292 H N 5.432 124.233 119.070 -0.449 0.000 2.562 292 H HA 0.567 5.123 4.556 0.001 0.000 0.314 292 H C -0.865 174.341 175.328 -0.203 0.000 1.079 292 H CA -0.523 55.215 56.048 -0.517 0.000 1.349 292 H CB 0.765 29.963 29.762 -0.939 0.000 1.432 292 H HN 0.499 nan 8.280 nan 0.000 0.479 293 I N 5.781 125.982 120.570 -0.615 0.000 2.339 293 I HA 0.118 4.288 4.170 0.001 0.000 0.290 293 I C 0.156 176.086 176.117 -0.312 0.000 0.994 293 I CA -0.402 60.693 61.300 -0.343 0.000 1.191 293 I CB 0.889 38.677 38.000 -0.353 0.000 1.343 293 I HN 0.728 nan 8.210 nan 0.000 0.458 294 H N 7.429 126.394 119.070 -0.175 0.000 2.473 294 H HA 0.317 4.874 4.556 0.001 0.000 0.327 294 H C 0.341 175.628 175.328 -0.069 0.000 1.105 294 H CA -0.428 55.483 56.048 -0.229 0.000 1.280 294 H CB 1.453 31.105 29.762 -0.184 0.000 1.450 294 H HN 0.574 nan 8.280 nan 0.000 0.492 295 R N 3.056 123.335 120.500 -0.369 0.000 2.568 295 R HA 0.398 4.739 4.340 0.001 0.000 0.288 295 R C 0.197 176.474 176.300 -0.039 0.000 1.077 295 R CA -0.443 55.627 56.100 -0.050 0.000 1.102 295 R CB -0.004 30.245 30.300 -0.085 0.000 1.278 295 R HN 0.372 nan 8.270 nan 0.000 0.560 296 A N 1.562 124.451 122.820 0.116 0.000 2.608 296 A HA 0.005 4.325 4.320 0.001 0.000 0.239 296 A C 0.962 178.544 177.584 -0.003 0.000 1.018 296 A CA 1.047 53.168 52.037 0.141 0.000 0.766 296 A CB -0.190 18.893 19.000 0.137 0.000 0.928 296 A HN 0.861 nan 8.150 nan 0.000 0.512 297 M N 0.110 119.705 119.600 -0.008 0.000 3.023 297 M HA -0.295 4.186 4.480 0.001 0.000 0.214 297 M C 1.083 177.330 176.300 -0.088 0.000 0.575 297 M CA 1.819 57.073 55.300 -0.076 0.000 0.820 297 M CB -2.011 30.520 32.600 -0.115 0.000 2.925 297 M HN 1.278 nan 8.290 nan 0.000 0.297 298 H N -0.670 118.332 119.070 -0.114 0.000 2.352 298 H HA 0.151 4.708 4.556 0.001 0.000 0.299 298 H C 1.718 177.013 175.328 -0.056 0.000 1.097 298 H CA 2.125 58.135 56.048 -0.065 0.000 1.311 298 H CB -0.573 29.188 29.762 -0.003 0.000 1.377 298 H HN 0.492 nan 8.280 nan 0.000 0.504 299 A N 1.114 123.366 122.820 -0.945 0.000 2.121 299 A HA -0.028 4.293 4.320 0.001 0.000 0.218 299 A C 2.492 179.915 177.584 -0.268 0.000 1.154 299 A CA 1.157 52.810 52.037 -0.639 0.000 0.679 299 A CB -0.742 17.881 19.000 -0.629 0.000 0.795 299 A HN 0.378 nan 8.150 nan 0.000 0.458 300 V N -0.376 119.421 119.914 -0.195 0.000 2.515 300 V HA -0.228 3.893 4.120 0.001 0.000 0.250 300 V C 2.198 178.258 176.094 -0.056 0.000 1.058 300 V CA 2.096 64.335 62.300 -0.102 0.000 1.064 300 V CB -0.493 31.280 31.823 -0.083 0.000 0.675 300 V HN 0.616 nan 8.190 nan 0.000 0.461 301 I N 0.552 121.088 120.570 -0.056 0.000 3.081 301 I HA -0.005 4.165 4.170 0.001 0.000 0.274 301 I C 1.604 177.729 176.117 0.014 0.000 1.178 301 I CA 1.059 62.355 61.300 -0.007 0.000 1.460 301 I CB -0.018 37.986 38.000 0.008 0.000 1.137 301 I HN 0.457 nan 8.210 nan 0.000 0.443 302 D N -0.572 119.818 120.400 -0.016 0.000 2.469 302 D HA -0.007 4.633 4.640 0.001 0.000 0.215 302 D C 1.770 178.051 176.300 -0.032 0.000 1.154 302 D CA -0.096 53.904 54.000 0.001 0.000 0.832 302 D CB 0.106 40.941 40.800 0.057 0.000 1.008 302 D HN -0.077 nan 8.370 nan 0.000 0.506 303 R N 0.246 120.718 120.500 -0.045 0.000 2.055 303 R HA 0.082 4.423 4.340 0.001 0.000 0.226 303 R C 0.460 176.774 176.300 0.023 0.000 1.135 303 R CA 1.086 57.164 56.100 -0.037 0.000 0.959 303 R CB -0.139 30.120 30.300 -0.067 0.000 0.854 303 R HN 0.035 nan 8.270 nan 0.000 0.431 304 Q N 0.630 120.460 119.800 0.049 0.000 2.288 304 Q HA 0.061 4.401 4.340 0.001 0.000 0.254 304 Q C 0.370 176.437 176.000 0.113 0.000 0.932 304 Q CA 0.159 56.009 55.803 0.079 0.000 0.902 304 Q CB 1.270 30.062 28.738 0.089 0.000 1.203 304 Q HN 0.245 nan 8.270 nan 0.000 0.415 305 R N 2.193 122.759 120.500 0.110 0.000 2.148 305 R HA -0.121 4.219 4.340 0.001 0.000 0.227 305 R C 1.245 177.618 176.300 0.122 0.000 1.103 305 R CA 1.486 57.660 56.100 0.123 0.000 0.983 305 R CB 0.323 30.684 30.300 0.102 0.000 0.874 305 R HN 0.648 nan 8.270 nan 0.000 0.451 306 N N -1.319 117.458 118.700 0.128 0.000 2.388 306 N HA -0.094 4.646 4.740 0.001 0.000 0.176 306 N C -0.340 175.292 175.510 0.203 0.000 1.062 306 N CA 0.603 53.734 53.050 0.135 0.000 0.895 306 N CB 0.145 38.700 38.487 0.114 0.000 1.018 306 N HN 0.230 nan 8.380 nan 0.000 0.456 307 H N -1.308 117.830 119.070 0.114 0.000 2.947 307 H HA 0.582 5.139 4.556 0.001 0.000 0.354 307 H C 0.094 175.530 175.328 0.181 0.000 1.085 307 H CA 0.375 56.523 56.048 0.166 0.000 1.253 307 H CB 1.499 31.346 29.762 0.141 0.000 1.757 307 H HN 0.343 nan 8.280 nan 0.000 0.523 308 G N 2.726 111.536 108.800 0.017 0.000 2.225 308 G HA2 -0.006 3.955 3.960 0.001 0.000 0.203 308 G HA3 -0.006 3.955 3.960 0.001 0.000 0.203 308 G C -1.548 173.395 174.900 0.073 0.000 1.335 308 G CA -0.269 44.861 45.100 0.049 0.000 1.183 308 G HN 0.642 nan 8.290 nan 0.000 0.488 309 I N 0.948 121.546 120.570 0.047 0.000 2.534 309 I HA 0.328 4.498 4.170 0.001 0.000 0.288 309 I C -0.014 176.169 176.117 0.110 0.000 1.077 309 I CA -0.858 60.476 61.300 0.058 0.000 1.051 309 I CB 2.087 40.091 38.000 0.006 0.000 1.234 309 I HN 0.681 nan 8.210 nan 0.000 0.425 310 H N 4.703 123.799 119.070 0.044 0.000 2.790 310 H HA 0.032 4.588 4.556 0.001 0.000 0.358 310 H C 0.369 175.762 175.328 0.109 0.000 1.103 310 H CA 0.594 56.698 56.048 0.093 0.000 1.426 310 H CB 1.165 30.972 29.762 0.074 0.000 1.424 310 H HN 0.650 nan 8.280 nan 0.000 0.599 311 F N 4.855 124.593 119.950 -0.353 0.000 2.202 311 F HA -0.208 4.319 4.527 0.001 0.000 0.301 311 F C 2.610 178.332 175.800 -0.130 0.000 1.082 311 F CA 1.707 59.558 58.000 -0.249 0.000 1.313 311 F CB -0.099 38.608 39.000 -0.489 0.000 1.024 311 F HN 0.674 nan 8.300 nan 0.000 0.495 312 R N -0.377 120.189 120.500 0.111 0.000 2.127 312 R HA -0.119 4.221 4.340 0.001 0.000 0.238 312 R C 1.756 178.041 176.300 -0.025 0.000 1.134 312 R CA 1.914 58.054 56.100 0.068 0.000 0.975 312 R CB -1.409 29.112 30.300 0.368 0.000 0.865 312 R HN 0.297 nan 8.270 nan 0.000 0.447 313 V N 1.843 121.770 119.914 0.022 0.000 2.379 313 V HA -0.138 3.982 4.120 0.001 0.000 0.245 313 V C 2.426 178.558 176.094 0.062 0.000 1.044 313 V CA 1.413 63.732 62.300 0.031 0.000 1.036 313 V CB -0.377 31.451 31.823 0.009 0.000 0.664 313 V HN 0.268 nan 8.190 nan 0.000 0.453 314 L N 0.233 121.450 121.223 -0.009 0.000 2.201 314 L HA -0.088 4.253 4.340 0.001 0.000 0.212 314 L C 2.647 179.429 176.870 -0.146 0.000 1.105 314 L CA 1.293 56.178 54.840 0.075 0.000 0.775 314 L CB -0.768 41.329 42.059 0.063 0.000 0.913 314 L HN 0.352 nan 8.230 nan 0.000 0.440 315 A N 0.219 122.691 122.820 -0.579 0.000 1.897 315 A HA -0.146 4.175 4.320 0.001 0.000 0.215 315 A C 2.356 179.825 177.584 -0.193 0.000 1.181 315 A CA 1.172 52.886 52.037 -0.538 0.000 0.620 315 A CB -0.208 18.357 19.000 -0.725 0.000 0.821 315 A HN 0.258 nan 8.150 nan 0.000 0.443 316 K N -0.120 120.260 120.400 -0.035 0.000 2.026 316 K HA -0.096 4.224 4.320 0.001 0.000 0.208 316 K C 2.336 178.982 176.600 0.076 0.000 1.048 316 K CA 1.150 57.535 56.287 0.163 0.000 0.929 316 K CB -0.362 32.280 32.500 0.237 0.000 0.713 316 K HN 0.425 nan 8.250 nan 0.000 0.439 317 A N 2.065 124.921 122.820 0.059 0.000 1.883 317 A HA -0.191 4.130 4.320 0.001 0.000 0.217 317 A C 2.080 179.640 177.584 -0.039 0.000 1.186 317 A CA 1.264 53.288 52.037 -0.023 0.000 0.624 317 A CB -0.684 18.329 19.000 0.022 0.000 0.822 317 A HN 0.270 nan 8.150 nan 0.000 0.444 318 L N -0.374 120.856 121.223 0.011 0.000 2.046 318 L HA -0.153 4.187 4.340 0.001 0.000 0.208 318 L C 2.498 179.238 176.870 -0.217 0.000 1.077 318 L CA 2.430 57.165 54.840 -0.175 0.000 0.747 318 L CB -0.884 40.820 42.059 -0.592 0.000 0.896 318 L HN 0.553 nan 8.230 nan 0.000 0.432 319 R N -0.607 119.744 120.500 -0.248 0.000 2.127 319 R HA -0.198 4.143 4.340 0.001 0.000 0.238 319 R C 2.289 178.431 176.300 -0.264 0.000 1.134 319 R CA 1.829 57.731 56.100 -0.330 0.000 0.975 319 R CB -0.089 29.857 30.300 -0.591 0.000 0.865 319 R HN 0.395 nan 8.270 nan 0.000 0.447 320 M N -1.153 118.300 119.600 -0.245 0.000 2.123 320 M HA -0.096 4.384 4.480 0.001 0.000 0.263 320 M C 2.484 178.692 176.300 -0.154 0.000 1.069 320 M CA 1.603 56.674 55.300 -0.383 0.000 1.133 320 M CB -0.174 31.901 32.600 -0.875 0.000 1.356 320 M HN 0.109 nan 8.290 nan 0.000 0.415 321 S N -0.331 115.319 115.700 -0.084 0.000 2.368 321 S HA 0.101 4.572 4.470 0.001 0.000 0.224 321 S C 0.826 175.447 174.600 0.035 0.000 1.029 321 S CA 1.258 59.497 58.200 0.065 0.000 0.988 321 S CB -0.277 63.031 63.200 0.179 0.000 0.838 321 S HN 0.643 nan 8.310 nan 0.000 0.462 322 G N -1.650 107.122 108.800 -0.046 0.000 2.760 322 G HA2 0.430 4.390 3.960 0.001 0.000 0.540 322 G HA3 0.430 4.390 3.960 0.001 0.000 0.540 322 G C -0.364 174.465 174.900 -0.119 0.000 1.476 322 G CA -0.413 44.642 45.100 -0.076 0.000 0.949 322 G HN 1.032 nan 8.290 nan 0.000 0.633 323 G N 0.731 109.441 108.800 -0.150 0.000 2.657 323 G HA2 0.564 4.525 3.960 0.001 0.000 0.303 323 G HA3 0.564 4.525 3.960 0.001 0.000 0.303 323 G C -0.123 174.683 174.900 -0.157 0.000 1.457 323 G CA 0.217 45.212 45.100 -0.175 0.000 0.982 323 G HN 0.373 nan 8.290 nan 0.000 0.583 324 D N 0.090 120.395 120.400 -0.158 0.000 2.213 324 D HA 0.054 4.695 4.640 0.001 0.000 0.205 324 D C 0.452 176.748 176.300 -0.007 0.000 0.961 324 D CA 1.154 55.089 54.000 -0.108 0.000 0.853 324 D CB 0.321 41.035 40.800 -0.143 0.000 0.967 324 D HN 0.628 nan 8.370 nan 0.000 0.496 325 H N -0.845 118.096 119.070 -0.215 0.000 2.679 325 H HA 0.553 5.109 4.556 0.001 0.000 0.367 325 H C -1.061 174.062 175.328 -0.340 0.000 1.162 325 H CA -1.097 54.795 56.048 -0.259 0.000 1.181 325 H CB 2.614 32.206 29.762 -0.283 0.000 1.693 325 H HN -0.123 nan 8.280 nan 0.000 0.538 326 L N 1.620 122.765 121.223 -0.131 0.000 2.455 326 L HA 0.243 4.584 4.340 0.001 0.000 0.264 326 L C -0.784 176.043 176.870 -0.071 0.000 0.968 326 L CA -0.451 54.299 54.840 -0.149 0.000 0.827 326 L CB 1.687 43.669 42.059 -0.128 0.000 1.317 326 L HN 0.709 nan 8.230 nan 0.000 0.407 327 H N 2.354 121.295 119.070 -0.214 0.000 2.886 327 H HA 0.176 4.732 4.556 0.001 0.000 0.329 327 H C 0.260 175.491 175.328 -0.163 0.000 1.044 327 H CA 0.855 56.777 56.048 -0.209 0.000 1.456 327 H CB 1.054 30.617 29.762 -0.332 0.000 1.464 327 H HN 0.762 nan 8.280 nan 0.000 0.573 328 S N 1.798 117.476 115.700 -0.038 0.000 2.604 328 S HA 0.289 4.760 4.470 0.001 0.000 0.235 328 S C 0.919 175.618 174.600 0.165 0.000 1.043 328 S CA 0.146 58.453 58.200 0.178 0.000 0.997 328 S CB 1.122 64.524 63.200 0.337 0.000 0.956 328 S HN 1.070 nan 8.310 nan 0.000 0.535 329 G N 1.062 109.855 108.800 -0.013 0.000 2.699 329 G HA2 -0.062 3.898 3.960 0.001 0.000 0.686 329 G HA3 -0.062 3.898 3.960 0.001 0.000 0.686 329 G C 0.258 175.214 174.900 0.094 0.000 1.301 329 G CA 0.078 45.187 45.100 0.016 0.000 0.816 329 G HN 0.947 nan 8.290 nan 0.000 0.595 330 T N -2.595 111.980 114.554 0.035 0.000 2.990 330 T HA 0.421 4.771 4.350 0.001 0.000 0.250 330 T C 1.943 176.703 174.700 0.101 0.000 1.041 330 T CA 1.432 63.564 62.100 0.053 0.000 1.010 330 T CB 0.347 69.134 68.868 -0.134 0.000 1.003 330 T HN 2.273 nan 8.240 nan 0.000 0.499 331 V N 0.793 120.738 119.914 0.052 0.000 0.516 331 V HA -0.335 3.786 4.120 0.001 0.000 0.092 331 V C 2.081 178.180 176.094 0.008 0.000 2.243 331 V CA 1.958 64.271 62.300 0.023 0.000 3.573 331 V CB -2.000 29.819 31.823 -0.007 0.000 0.862 331 V HN 0.699 nan 8.190 nan 0.000 0.902 332 V N -0.788 119.105 119.914 -0.035 0.000 3.649 332 V HA 0.660 4.780 4.120 0.001 0.000 0.275 332 V C 1.204 177.203 176.094 -0.159 0.000 1.281 332 V CA 1.293 63.558 62.300 -0.058 0.000 1.143 332 V CB -0.221 31.571 31.823 -0.052 0.000 0.892 332 V HN 0.932 nan 8.190 nan 0.000 0.441 333 G N 1.298 109.962 108.800 -0.226 0.000 2.641 333 G HA2 0.319 4.279 3.960 0.001 0.000 0.239 333 G HA3 0.319 4.279 3.960 0.001 0.000 0.239 333 G C 0.682 175.273 174.900 -0.515 0.000 1.402 333 G CA -0.045 44.824 45.100 -0.386 0.000 1.046 333 G HN 0.461 nan 8.290 nan 0.000 0.565 334 K N -1.213 118.658 120.400 -0.882 0.000 2.432 334 K HA 0.181 4.501 4.320 0.001 0.000 0.196 334 K C 0.122 176.510 176.600 -0.353 0.000 1.038 334 K CA 0.365 56.103 56.287 -0.914 0.000 0.986 334 K CB -0.207 31.736 32.500 -0.929 0.000 0.782 334 K HN 0.177 nan 8.250 nan 0.000 0.485 335 L N 1.590 122.663 121.223 -0.249 0.000 2.342 335 L HA 0.328 4.669 4.340 0.001 0.000 0.271 335 L C -0.206 176.618 176.870 -0.077 0.000 1.008 335 L CA -0.991 53.764 54.840 -0.141 0.000 0.818 335 L CB 1.942 43.936 42.059 -0.110 0.000 1.296 335 L HN 0.065 nan 8.230 nan 0.000 0.427 336 E N 0.821 120.991 120.200 -0.049 0.000 2.360 336 E HA 0.476 4.827 4.350 0.001 0.000 0.269 336 E C -0.330 176.288 176.600 0.030 0.000 1.022 336 E CA -0.056 56.344 56.400 -0.001 0.000 0.887 336 E CB 0.824 30.522 29.700 -0.002 0.000 0.990 336 E HN 0.757 nan 8.360 nan 0.000 0.426 337 G N 4.252 113.087 108.800 0.058 0.000 1.985 337 G HA2 -0.025 3.935 3.960 0.001 0.000 0.303 337 G HA3 -0.025 3.935 3.960 0.001 0.000 0.303 337 G C -1.040 173.905 174.900 0.075 0.000 1.730 337 G CA -0.702 44.454 45.100 0.094 0.000 1.057 337 G HN 0.456 nan 8.290 nan 0.000 0.515 338 E N 2.275 122.529 120.200 0.090 0.000 2.384 338 E HA 0.119 4.470 4.350 0.001 0.000 0.266 338 E C 1.473 178.077 176.600 0.006 0.000 1.012 338 E CA -0.523 55.913 56.400 0.059 0.000 0.901 338 E CB 0.992 30.740 29.700 0.081 0.000 0.967 338 E HN 0.583 nan 8.360 nan 0.000 0.435 339 R N 3.286 123.774 120.500 -0.021 0.000 2.112 339 R HA -0.207 4.133 4.340 0.001 0.000 0.242 339 R C 1.389 177.625 176.300 -0.106 0.000 1.137 339 R CA 1.882 57.936 56.100 -0.077 0.000 0.944 339 R CB 0.113 30.377 30.300 -0.059 0.000 0.857 339 R HN 0.503 nan 8.270 nan 0.000 0.435 340 E N -0.093 120.070 120.200 -0.061 0.000 2.072 340 E HA -0.100 4.250 4.350 0.001 0.000 0.190 340 E C 2.142 178.701 176.600 -0.068 0.000 0.982 340 E CA 0.890 57.252 56.400 -0.064 0.000 0.803 340 E CB -0.287 29.394 29.700 -0.031 0.000 0.755 340 E HN 0.201 nan 8.360 nan 0.000 0.453 341 V N 1.509 121.414 119.914 -0.015 0.000 2.332 341 V HA -0.255 3.865 4.120 0.001 0.000 0.248 341 V C 2.324 178.302 176.094 -0.192 0.000 1.055 341 V CA 2.214 64.547 62.300 0.055 0.000 1.038 341 V CB -0.805 31.159 31.823 0.235 0.000 0.651 341 V HN 0.291 nan 8.190 nan 0.000 0.450 342 T N 0.242 114.579 114.554 -0.363 0.000 2.737 342 T HA -0.085 4.266 4.350 0.001 0.000 0.265 342 T C 1.886 176.126 174.700 -0.765 0.000 1.038 342 T CA 1.407 62.982 62.100 -0.876 0.000 1.144 342 T CB -0.288 68.335 68.868 -0.407 0.000 0.866 342 T HN 0.298 nan 8.240 nan 0.000 0.434 343 L N 0.792 121.768 121.223 -0.412 0.000 2.127 343 L HA -0.040 4.301 4.340 0.001 0.000 0.211 343 L C 2.950 179.701 176.870 -0.199 0.000 1.089 343 L CA 1.263 55.930 54.840 -0.287 0.000 0.757 343 L CB -0.999 40.940 42.059 -0.200 0.000 0.899 343 L HN 0.358 nan 8.230 nan 0.000 0.434 344 G N 1.038 109.734 108.800 -0.174 0.000 2.433 344 G HA2 -0.318 3.643 3.960 0.001 0.000 0.216 344 G HA3 -0.318 3.643 3.960 0.001 0.000 0.216 344 G C 1.297 176.227 174.900 0.051 0.000 1.186 344 G CA 1.051 46.126 45.100 -0.041 0.000 0.779 344 G HN 0.489 nan 8.290 nan 0.000 0.543 345 F N 0.553 120.593 119.950 0.149 0.000 2.558 345 F HA 0.280 4.807 4.527 0.001 0.000 0.298 345 F C 2.152 178.039 175.800 0.146 0.000 1.119 345 F CA -0.139 57.964 58.000 0.171 0.000 1.451 345 F CB -0.846 38.301 39.000 0.245 0.000 1.091 345 F HN -0.010 nan 8.300 nan 0.000 0.563 346 V N 1.368 121.355 119.914 0.123 0.000 2.343 346 V HA -0.261 3.860 4.120 0.001 0.000 0.247 346 V C 2.135 178.302 176.094 0.123 0.000 1.051 346 V CA 2.345 64.743 62.300 0.163 0.000 1.036 346 V CB -0.682 31.175 31.823 0.057 0.000 0.654 346 V HN 0.227 nan 8.190 nan 0.000 0.451 347 D N 0.057 120.507 120.400 0.083 0.000 2.117 347 D HA -0.134 4.506 4.640 0.001 0.000 0.197 347 D C 2.110 178.496 176.300 0.144 0.000 0.987 347 D CA 1.193 55.250 54.000 0.094 0.000 0.829 347 D CB -0.300 40.545 40.800 0.075 0.000 0.961 347 D HN 0.330 nan 8.370 nan 0.000 0.460 348 L N -0.184 121.160 121.223 0.202 0.000 2.131 348 L HA -0.135 4.205 4.340 0.001 0.000 0.210 348 L C 2.453 179.398 176.870 0.125 0.000 1.092 348 L CA 0.799 55.816 54.840 0.294 0.000 0.759 348 L CB -0.255 42.007 42.059 0.338 0.000 0.903 348 L HN 0.062 nan 8.230 nan 0.000 0.435 349 M N -1.358 118.281 119.600 0.065 0.000 2.236 349 M HA -0.113 4.368 4.480 0.001 0.000 0.266 349 M C 2.246 178.449 176.300 -0.161 0.000 1.070 349 M CA 1.605 56.856 55.300 -0.082 0.000 1.137 349 M CB -0.086 32.535 32.600 0.035 0.000 1.378 349 M HN 0.114 nan 8.290 nan 0.000 0.426 350 R N -0.583 119.885 120.500 -0.054 0.000 2.195 350 R HA 0.106 4.447 4.340 0.001 0.000 0.197 350 R C -0.113 176.167 176.300 -0.033 0.000 0.990 350 R CA 0.267 56.342 56.100 -0.042 0.000 1.048 350 R CB 0.249 30.563 30.300 0.023 0.000 0.997 350 R HN 0.249 nan 8.270 nan 0.000 0.502 351 D N 0.234 120.647 120.400 0.022 0.000 2.340 351 D HA 0.011 4.651 4.640 0.001 0.000 0.251 351 D C 0.271 176.671 176.300 0.167 0.000 1.080 351 D CA -0.130 53.929 54.000 0.100 0.000 0.971 351 D CB 1.245 42.132 40.800 0.146 0.000 1.137 351 D HN -0.116 nan 8.370 nan 0.000 0.475 352 D N -0.915 119.615 120.400 0.216 0.000 2.249 352 D HA -0.089 4.552 4.640 0.001 0.000 0.205 352 D C -0.670 175.893 176.300 0.438 0.000 0.962 352 D CA 0.618 54.802 54.000 0.307 0.000 0.860 352 D CB 0.242 41.173 40.800 0.218 0.000 0.955 352 D HN 0.326 nan 8.370 nan 0.000 0.505 353 Y N -0.186 120.239 120.300 0.209 0.000 2.330 353 Y HA 0.419 4.970 4.550 0.001 0.000 0.324 353 Y C -1.734 174.244 175.900 0.130 0.000 1.093 353 Y CA -0.964 57.222 58.100 0.144 0.000 1.103 353 Y CB 1.477 39.990 38.460 0.088 0.000 1.183 353 Y HN -0.323 nan 8.280 nan 0.000 0.433 354 V N 5.906 125.717 119.914 -0.172 0.000 2.444 354 V HA 0.354 4.474 4.120 0.001 0.000 0.294 354 V C -0.447 175.522 176.094 -0.209 0.000 1.022 354 V CA -0.973 61.288 62.300 -0.066 0.000 0.850 354 V CB 1.542 33.398 31.823 0.055 0.000 0.992 354 V HN 0.700 nan 8.190 nan 0.000 0.426 355 E N 2.914 123.073 120.200 -0.069 0.000 2.331 355 E HA 0.194 4.545 4.350 0.001 0.000 0.272 355 E C -0.030 176.557 176.600 -0.022 0.000 1.036 355 E CA -0.624 55.750 56.400 -0.044 0.000 0.864 355 E CB 1.390 31.130 29.700 0.068 0.000 1.035 355 E HN 0.540 nan 8.360 nan 0.000 0.408 356 K N 2.280 122.670 120.400 -0.017 0.000 2.543 356 K HA -0.171 4.149 4.320 0.001 0.000 0.279 356 K C -0.704 175.879 176.600 -0.028 0.000 1.001 356 K CA 0.902 57.181 56.287 -0.014 0.000 1.088 356 K CB 0.253 32.749 32.500 -0.007 0.000 0.863 356 K HN 0.377 nan 8.250 nan 0.000 0.488 357 D N 3.792 124.161 120.400 -0.050 0.000 2.312 357 D HA 0.147 4.788 4.640 0.001 0.000 0.229 357 D C 0.205 176.443 176.300 -0.103 0.000 1.337 357 D CA -0.490 53.475 54.000 -0.059 0.000 0.964 357 D CB 0.644 41.427 40.800 -0.028 0.000 1.456 357 D HN 0.478 nan 8.370 nan 0.000 0.547 358 R N 0.872 121.278 120.500 -0.156 0.000 2.189 358 R HA -0.042 4.299 4.340 0.001 0.000 0.223 358 R C 1.765 177.967 176.300 -0.163 0.000 1.092 358 R CA 1.016 56.969 56.100 -0.246 0.000 0.989 358 R CB -0.439 29.684 30.300 -0.295 0.000 0.876 358 R HN 0.487 nan 8.270 nan 0.000 0.457 359 S N 0.174 115.814 115.700 -0.101 0.000 2.547 359 S HA -0.014 4.456 4.470 0.001 0.000 0.235 359 S C 1.409 175.980 174.600 -0.049 0.000 0.980 359 S CA 0.538 58.698 58.200 -0.066 0.000 0.941 359 S CB 0.043 63.213 63.200 -0.049 0.000 0.763 359 S HN 0.244 nan 8.310 nan 0.000 0.532 360 R N -0.216 120.254 120.500 -0.051 0.000 2.565 360 R HA 0.303 4.644 4.340 0.001 0.000 0.347 360 R C 1.102 177.399 176.300 -0.005 0.000 1.010 360 R CA 0.293 56.377 56.100 -0.027 0.000 1.126 360 R CB 0.546 30.830 30.300 -0.028 0.000 1.331 360 R HN 0.483 nan 8.270 nan 0.000 0.552 361 G N 1.808 110.587 108.800 -0.035 0.000 2.148 361 G HA2 -0.273 3.687 3.960 0.001 0.000 0.254 361 G HA3 -0.273 3.687 3.960 0.001 0.000 0.254 361 G C 0.135 175.092 174.900 0.095 0.000 0.981 361 G CA -0.069 45.036 45.100 0.009 0.000 0.670 361 G HN 0.271 nan 8.290 nan 0.000 0.528 362 I N 0.807 121.388 120.570 0.017 0.000 2.291 362 I HA 0.321 4.492 4.170 0.001 0.000 0.292 362 I C 1.237 177.348 176.117 -0.010 0.000 1.064 362 I CA -0.896 60.446 61.300 0.069 0.000 1.269 362 I CB 0.467 38.496 38.000 0.049 0.000 1.418 362 I HN 0.056 nan 8.210 nan 0.000 0.485 363 Y N 5.289 125.464 120.300 -0.208 0.000 2.475 363 Y HA 0.178 4.729 4.550 0.001 0.000 0.289 363 Y C 0.221 175.765 175.900 -0.592 0.000 1.121 363 Y CA 0.343 58.179 58.100 -0.440 0.000 1.257 363 Y CB -0.027 38.024 38.460 -0.681 0.000 1.026 363 Y HN 0.300 nan 8.280 nan 0.000 0.555 364 F N -1.610 118.438 119.950 0.163 0.000 2.565 364 F HA 0.375 4.903 4.527 0.001 0.000 0.313 364 F C 0.242 176.023 175.800 -0.031 0.000 1.091 364 F CA -1.813 56.227 58.000 0.066 0.000 0.915 364 F CB 0.990 40.020 39.000 0.050 0.000 1.208 364 F HN -0.488 nan 8.300 nan 0.000 0.453 365 T N 2.062 116.687 114.554 0.118 0.000 2.853 365 T HA 0.181 4.532 4.350 0.001 0.000 0.298 365 T C -0.327 174.264 174.700 -0.180 0.000 0.978 365 T CA 0.106 62.154 62.100 -0.087 0.000 1.152 365 T CB 0.333 69.137 68.868 -0.107 0.000 0.914 365 T HN 0.416 nan 8.240 nan 0.000 0.539 366 Q N 2.958 122.568 119.800 -0.316 0.000 2.333 366 Q HA 0.315 4.655 4.340 0.001 0.000 0.268 366 Q C -1.319 174.353 176.000 -0.546 0.000 1.007 366 Q CA -0.657 54.895 55.803 -0.419 0.000 0.810 366 Q CB 1.168 29.689 28.738 -0.362 0.000 1.264 366 Q HN 0.495 nan 8.270 nan 0.000 0.452 367 D N 3.916 124.042 120.400 -0.455 0.000 2.349 367 D HA 0.251 4.891 4.640 0.001 0.000 0.232 367 D C -1.069 175.104 176.300 -0.211 0.000 1.071 367 D CA -0.221 53.681 54.000 -0.163 0.000 0.832 367 D CB 0.445 41.283 40.800 0.064 0.000 1.086 367 D HN 0.477 nan 8.370 nan 0.000 0.504 371 M N 3.825 123.506 119.600 0.136 0.000 2.252 371 M HA 0.212 4.692 4.480 0.001 0.000 0.348 371 M C -2.582 173.704 176.300 -0.023 0.000 1.334 371 M CA -0.880 54.462 55.300 0.069 0.000 1.071 371 M CB 0.274 32.946 32.600 0.120 0.000 1.763 371 M HN -0.141 nan 8.290 nan 0.000 0.452 372 P HA 0.108 nan 4.420 nan 0.000 0.269 372 P C -0.503 176.706 177.300 -0.151 0.000 1.217 372 P CA -0.102 62.958 63.100 -0.066 0.000 0.783 372 P CB 0.330 32.002 31.700 -0.048 0.000 0.898 373 G N 0.365 109.093 108.800 -0.119 0.000 2.448 373 G HA2 0.467 4.428 3.960 0.001 0.000 0.285 373 G HA3 0.467 4.428 3.960 0.001 0.000 0.285 373 G C -0.889 173.936 174.900 -0.124 0.000 1.176 373 G CA -0.426 44.578 45.100 -0.159 0.000 0.852 373 G HN 0.350 nan 8.290 nan 0.000 0.530 374 V N 2.361 122.186 119.914 -0.148 0.000 2.427 374 V HA 0.305 4.425 4.120 0.001 0.000 0.286 374 V C 0.368 176.437 176.094 -0.042 0.000 1.034 374 V CA -0.733 61.506 62.300 -0.102 0.000 0.893 374 V CB 1.511 33.238 31.823 -0.161 0.000 0.982 374 V HN 0.813 nan 8.190 nan 0.000 0.452 375 M N 9.477 129.079 119.600 0.003 0.000 2.251 375 M HA 0.300 4.781 4.480 0.001 0.000 0.346 375 M C -2.309 173.942 176.300 -0.082 0.000 1.499 375 M CA -1.231 54.052 55.300 -0.029 0.000 1.128 375 M CB 0.652 33.227 32.600 -0.041 0.000 1.809 375 M HN 0.364 nan 8.290 nan 0.000 0.464 376 P HA 0.120 nan 4.420 nan 0.000 0.275 376 P C -1.260 175.887 177.300 -0.255 0.000 1.227 376 P CA -0.250 62.809 63.100 -0.068 0.000 0.781 376 P CB 0.710 32.462 31.700 0.087 0.000 0.906 377 V N 2.995 122.720 119.914 -0.315 0.000 2.378 377 V HA 0.480 4.600 4.120 0.001 0.000 0.288 377 V C 0.496 176.265 176.094 -0.541 0.000 1.016 377 V CA -0.813 61.208 62.300 -0.466 0.000 0.840 377 V CB 1.147 32.655 31.823 -0.526 0.000 0.994 377 V HN 0.682 nan 8.190 nan 0.000 0.431 378 A N 3.953 126.393 122.820 -0.633 0.000 2.269 378 A HA 0.783 5.103 4.320 0.001 0.000 0.302 378 A C 0.104 177.412 177.584 -0.459 0.000 1.266 378 A CA -0.165 51.520 52.037 -0.587 0.000 0.894 378 A CB 0.846 19.352 19.000 -0.823 0.000 1.147 378 A HN 0.821 nan 8.150 nan 0.000 0.537 379 S N 1.715 117.216 115.700 -0.331 0.000 2.543 379 S HA 0.748 5.219 4.470 0.001 0.000 0.271 379 S C -0.508 173.984 174.600 -0.181 0.000 1.148 379 S CA 0.380 58.425 58.200 -0.258 0.000 0.914 379 S CB 1.264 64.387 63.200 -0.128 0.000 1.096 379 S HN 2.571 nan 8.310 nan 0.000 0.471 380 G N 1.839 110.514 108.800 -0.208 0.000 3.306 380 G HA2 0.447 4.408 3.960 0.001 0.000 0.672 380 G HA3 0.447 4.408 3.960 0.001 0.000 0.672 380 G C 0.807 175.531 174.900 -0.294 0.000 1.212 380 G CA 0.272 45.258 45.100 -0.190 0.000 1.150 380 G HN 2.129 nan 8.290 nan 0.000 0.509 381 G N 0.274 108.919 108.800 -0.259 0.000 2.160 381 G HA2 -0.026 3.935 3.960 0.001 0.000 0.251 381 G HA3 -0.026 3.935 3.960 0.001 0.000 0.251 381 G C 0.603 175.433 174.900 -0.117 0.000 1.008 381 G CA 1.013 45.926 45.100 -0.311 0.000 0.724 381 G HN 2.268 nan 8.290 nan 0.000 0.514 382 I N -1.949 118.542 120.570 -0.130 0.000 2.577 382 I HA 0.949 5.119 4.170 0.001 0.000 0.305 382 I C 0.251 176.557 176.117 0.314 0.000 0.986 382 I CA -1.334 59.953 61.300 -0.021 0.000 1.189 382 I CB 1.581 39.408 38.000 -0.288 0.000 1.355 382 I HN 0.333 nan 8.210 nan 0.000 0.476 383 H N 1.448 120.891 119.070 0.622 0.000 2.947 383 H HA 0.467 5.024 4.556 0.001 0.000 0.290 383 H C 0.671 176.154 175.328 0.258 0.000 1.430 383 H CA -0.418 55.781 56.048 0.252 0.000 1.189 383 H CB 0.464 30.089 29.762 -0.228 0.000 1.875 383 H HN 0.340 nan 8.280 nan 0.000 0.568 384 V N -2.811 117.254 119.914 0.252 0.000 2.380 384 V HA -0.254 3.867 4.120 0.001 0.000 0.251 384 V C 1.360 177.464 176.094 0.018 0.000 1.063 384 V CA 1.891 64.197 62.300 0.009 0.000 1.055 384 V CB -1.261 30.478 31.823 -0.141 0.000 0.657 384 V HN 0.779 nan 8.190 nan 0.000 0.455 385 W N -0.290 121.148 121.300 0.229 0.000 2.525 385 W HA 0.042 4.702 4.660 0.001 0.000 0.259 385 W C 2.587 179.072 176.519 -0.056 0.000 1.253 385 W CA 1.051 58.437 57.345 0.069 0.000 1.262 385 W CB -0.480 29.048 29.460 0.112 0.000 1.122 385 W HN 0.354 nan 8.180 nan 0.000 0.607 386 H N -0.830 118.356 119.070 0.193 0.000 2.547 386 H HA -0.005 4.552 4.556 0.001 0.000 0.272 386 H C 1.897 177.316 175.328 0.152 0.000 0.989 386 H CA 1.036 57.152 56.048 0.114 0.000 1.214 386 H CB -0.377 29.389 29.762 0.006 0.000 1.389 386 H HN 0.184 nan 8.280 nan 0.000 0.577 387 M N 1.433 121.188 119.600 0.257 0.000 2.082 387 M HA -0.078 4.402 4.480 0.001 0.000 0.258 387 M C -0.921 175.477 176.300 0.163 0.000 1.069 387 M CA 1.662 57.086 55.300 0.206 0.000 1.102 387 M CB -0.889 31.779 32.600 0.113 0.000 1.336 387 M HN 0.053 nan 8.290 nan 0.000 0.404 388 P HA -0.098 nan 4.420 nan 0.000 0.215 388 P C 1.106 178.478 177.300 0.121 0.000 1.153 388 P CA 2.232 65.401 63.100 0.115 0.000 0.853 388 P CB -0.349 31.419 31.700 0.114 0.000 0.788 389 A N -0.819 122.089 122.820 0.147 0.000 1.933 389 A HA -0.150 4.171 4.320 0.001 0.000 0.218 389 A C 2.229 179.892 177.584 0.130 0.000 1.175 389 A CA 1.362 53.475 52.037 0.126 0.000 0.628 389 A CB -1.630 17.460 19.000 0.150 0.000 0.814 389 A HN 0.104 nan 8.150 nan 0.000 0.444 390 L N -0.571 120.766 121.223 0.191 0.000 2.017 390 L HA -0.157 4.184 4.340 0.001 0.000 0.208 390 L C 2.506 179.551 176.870 0.291 0.000 1.073 390 L CA 1.164 56.173 54.840 0.283 0.000 0.745 390 L CB -0.548 41.654 42.059 0.238 0.000 0.894 390 L HN 0.244 nan 8.230 nan 0.000 0.432 391 V N -0.468 119.559 119.914 0.188 0.000 2.427 391 V HA -0.238 3.883 4.120 0.001 0.000 0.248 391 V C 2.533 178.690 176.094 0.105 0.000 1.051 391 V CA 1.665 64.052 62.300 0.146 0.000 1.048 391 V CB -0.513 31.373 31.823 0.105 0.000 0.666 391 V HN 0.480 nan 8.190 nan 0.000 0.456 392 E N 0.427 120.672 120.200 0.076 0.000 2.047 392 E HA -0.176 4.175 4.350 0.001 0.000 0.191 392 E C 2.197 178.780 176.600 -0.027 0.000 0.987 392 E CA 1.505 57.922 56.400 0.028 0.000 0.799 392 E CB -0.097 29.619 29.700 0.025 0.000 0.752 392 E HN 0.591 nan 8.360 nan 0.000 0.449 393 I N -0.194 120.329 120.570 -0.079 0.000 2.142 393 I HA -0.257 3.913 4.170 0.001 0.000 0.240 393 I C 2.077 177.955 176.117 -0.399 0.000 1.078 393 I CA 1.242 62.355 61.300 -0.312 0.000 1.343 393 I CB -0.202 37.478 38.000 -0.533 0.000 1.046 393 I HN 0.048 nan 8.210 nan 0.000 0.405 394 F N 0.088 120.032 119.950 -0.011 0.000 2.446 394 F HA 0.323 4.850 4.527 0.001 0.000 0.292 394 F C 1.641 177.440 175.800 -0.002 0.000 1.096 394 F CA 0.661 58.653 58.000 -0.014 0.000 1.438 394 F CB -0.689 38.298 39.000 -0.021 0.000 1.107 394 F HN 0.155 nan 8.300 nan 0.000 0.546 395 G N 0.715 109.612 108.800 0.163 0.000 2.642 395 G HA2 -0.288 3.672 3.960 0.001 0.000 0.231 395 G HA3 -0.288 3.672 3.960 0.001 0.000 0.231 395 G C 0.157 175.126 174.900 0.115 0.000 1.338 395 G CA 0.124 45.289 45.100 0.109 0.000 0.883 395 G HN 0.151 nan 8.290 nan 0.000 0.570 396 D N 0.510 120.961 120.400 0.085 0.000 2.224 396 D HA 0.084 4.725 4.640 0.001 0.000 0.205 396 D C 0.930 177.269 176.300 0.065 0.000 0.965 396 D CA 1.188 55.231 54.000 0.072 0.000 0.852 396 D CB -0.069 40.772 40.800 0.068 0.000 0.947 396 D HN 0.358 nan 8.370 nan 0.000 0.494 397 D N 0.689 121.132 120.400 0.073 0.000 2.619 397 D HA 0.484 5.124 4.640 0.001 0.000 0.224 397 D C -0.419 175.903 176.300 0.037 0.000 1.133 397 D CA 0.102 54.135 54.000 0.055 0.000 1.017 397 D CB 0.140 40.977 40.800 0.061 0.000 1.077 397 D HN 0.019 nan 8.370 nan 0.000 0.503 398 A N 0.198 123.011 122.820 -0.012 0.000 2.608 398 A HA 0.493 4.813 4.320 0.001 0.000 0.292 398 A C -1.159 176.338 177.584 -0.145 0.000 1.066 398 A CA -0.780 51.190 52.037 -0.112 0.000 0.676 398 A CB 1.327 20.243 19.000 -0.140 0.000 1.277 398 A HN 0.370 nan 8.150 nan 0.000 0.413 399 C N 2.039 121.194 119.300 -0.241 0.000 2.329 399 C HA 0.792 5.253 4.460 0.001 0.000 0.329 399 C C -0.691 174.154 174.990 -0.242 0.000 1.275 399 C CA -0.570 58.345 59.018 -0.173 0.000 1.726 399 C CB -0.833 26.800 27.740 -0.178 0.000 2.291 399 C HN 0.664 nan 8.230 nan 0.000 0.514 400 L N 6.369 127.504 121.223 -0.146 0.000 2.287 400 L HA 0.500 4.841 4.340 0.001 0.000 0.287 400 L C -0.091 176.636 176.870 -0.240 0.000 1.022 400 L CA -0.076 54.619 54.840 -0.241 0.000 0.814 400 L CB 1.088 43.095 42.059 -0.088 0.000 1.217 400 L HN 0.656 nan 8.230 nan 0.000 0.420 401 Q N 3.195 122.730 119.800 -0.440 0.000 2.293 401 Q HA 0.539 4.880 4.340 0.001 0.000 0.261 401 Q C -1.447 174.226 176.000 -0.545 0.000 0.960 401 Q CA -0.423 55.195 55.803 -0.309 0.000 0.882 401 Q CB 2.334 30.972 28.738 -0.166 0.000 1.275 401 Q HN 0.425 nan 8.270 nan 0.000 0.445 402 F N 1.051 120.976 119.950 -0.042 0.000 2.552 402 F HA 0.325 4.853 4.527 0.001 0.000 0.369 402 F C 0.924 176.705 175.800 -0.030 0.000 1.112 402 F CA -0.700 57.273 58.000 -0.044 0.000 1.129 402 F CB 1.117 40.093 39.000 -0.039 0.000 1.360 402 F HN 0.759 nan 8.300 nan 0.000 0.473 403 G N 1.533 110.382 108.800 0.082 0.000 2.662 403 G HA2 -0.041 3.919 3.960 0.001 0.000 0.215 403 G HA3 -0.041 3.919 3.960 0.001 0.000 0.215 403 G C 1.803 176.757 174.900 0.090 0.000 1.310 403 G CA 0.721 45.861 45.100 0.068 0.000 0.849 403 G HN 0.730 nan 8.290 nan 0.000 0.568 404 G N 0.615 109.459 108.800 0.073 0.000 2.450 404 G HA2 0.045 4.006 3.960 0.001 0.000 0.220 404 G HA3 0.045 4.006 3.960 0.001 0.000 0.220 404 G C 1.691 176.636 174.900 0.074 0.000 1.130 404 G CA 1.363 46.520 45.100 0.096 0.000 0.760 404 G HN 0.725 nan 8.290 nan 0.000 0.557 405 G N -0.798 107.991 108.800 -0.019 0.000 2.625 405 G HA2 0.129 4.090 3.960 0.001 0.000 0.214 405 G HA3 0.129 4.090 3.960 0.001 0.000 0.214 405 G C 1.443 176.409 174.900 0.110 0.000 1.132 405 G CA 1.586 46.573 45.100 -0.188 0.000 0.782 405 G HN 0.423 nan 8.290 nan 0.000 0.538 406 T N 0.058 114.723 114.554 0.186 0.000 3.138 406 T HA 0.105 4.455 4.350 0.001 0.000 0.245 406 T C 1.895 176.713 174.700 0.196 0.000 0.982 406 T CA -0.140 62.062 62.100 0.169 0.000 1.134 406 T CB -0.003 68.922 68.868 0.095 0.000 1.032 406 T HN 0.053 nan 8.240 nan 0.000 0.442 407 L N 1.556 122.877 121.223 0.162 0.000 2.610 407 L HA 0.296 4.637 4.340 0.001 0.000 0.232 407 L C 2.140 179.130 176.870 0.200 0.000 1.149 407 L CA 0.756 55.679 54.840 0.139 0.000 0.872 407 L CB -0.158 41.949 42.059 0.080 0.000 0.992 407 L HN 0.372 nan 8.230 nan 0.000 0.447 408 G N -3.255 105.741 108.800 0.326 0.000 3.159 408 G HA2 -0.051 3.910 3.960 0.001 0.000 0.232 408 G HA3 -0.051 3.910 3.960 0.001 0.000 0.232 408 G C 0.492 175.601 174.900 0.349 0.000 1.116 408 G CA -0.309 45.029 45.100 0.397 0.000 0.767 408 G HN 0.261 nan 8.290 nan 0.000 0.547 409 H N 2.151 121.371 119.070 0.250 0.000 2.964 409 H HA 0.053 4.610 4.556 0.001 0.000 0.328 409 H C -1.008 174.283 175.328 -0.061 0.000 1.030 409 H CA -0.824 55.221 56.048 -0.005 0.000 1.445 409 H CB 1.972 31.750 29.762 0.025 0.000 1.449 409 H HN 0.034 nan 8.280 nan 0.000 0.581 410 P HA -0.147 nan 4.420 nan 0.000 0.221 410 P C 0.661 178.148 177.300 0.313 0.000 1.145 410 P CA 1.141 64.193 63.100 -0.080 0.000 0.795 410 P CB 0.096 31.644 31.700 -0.254 0.000 0.775 411 W N 0.172 121.598 121.300 0.211 0.000 3.220 411 W HA 0.502 5.163 4.660 0.001 0.000 0.328 411 W C 1.108 177.684 176.519 0.095 0.000 1.205 411 W CA 0.447 57.884 57.345 0.152 0.000 1.773 411 W CB -0.536 29.020 29.460 0.159 0.000 1.086 411 W HN 0.054 nan 8.180 nan 0.000 0.622 412 G N 0.875 109.859 108.800 0.308 0.000 2.498 412 G HA2 -0.273 3.687 3.960 0.001 0.000 0.651 412 G HA3 -0.273 3.687 3.960 0.001 0.000 0.651 412 G C 0.581 175.523 174.900 0.070 0.000 1.284 412 G CA -0.189 45.001 45.100 0.150 0.000 0.950 412 G HN -0.049 nan 8.290 nan 0.000 0.511 413 N N -0.024 118.686 118.700 0.016 0.000 2.135 413 N HA 0.061 4.802 4.740 0.001 0.000 0.186 413 N C 2.735 178.190 175.510 -0.091 0.000 1.027 413 N CA 2.477 55.510 53.050 -0.029 0.000 0.849 413 N CB -0.700 37.762 38.487 -0.043 0.000 1.002 413 N HN 1.070 nan 8.380 nan 0.000 0.425 414 A N 1.554 124.309 122.820 -0.107 0.000 1.877 414 A HA -0.053 4.268 4.320 0.001 0.000 0.216 414 A C -0.203 177.296 177.584 -0.142 0.000 1.186 414 A CA 1.408 53.366 52.037 -0.133 0.000 0.620 414 A CB -1.552 17.365 19.000 -0.139 0.000 0.822 414 A HN 0.227 nan 8.150 nan 0.000 0.443 415 P HA -0.074 nan 4.420 nan 0.000 0.217 415 P C 1.753 178.686 177.300 -0.613 0.000 1.150 415 P CA 1.646 64.591 63.100 -0.259 0.000 0.832 415 P CB -0.381 31.277 31.700 -0.070 0.000 0.787 416 G N 0.293 108.703 108.800 -0.651 0.000 2.446 416 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 416 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 416 G C 1.670 176.439 174.900 -0.218 0.000 1.168 416 G CA 1.101 45.937 45.100 -0.440 0.000 0.771 416 G HN 0.332 nan 8.290 nan 0.000 0.551 417 A N 1.090 123.808 122.820 -0.169 0.000 1.898 417 A HA 0.301 4.622 4.320 0.001 0.000 0.216 417 A C 2.823 180.325 177.584 -0.137 0.000 1.181 417 A CA 2.267 54.227 52.037 -0.127 0.000 0.620 417 A CB -0.801 18.137 19.000 -0.104 0.000 0.819 417 A HN 0.829 nan 8.150 nan 0.000 0.442 418 A N -0.180 122.554 122.820 -0.145 0.000 1.930 418 A HA 0.193 4.513 4.320 0.001 0.000 0.217 418 A C 2.475 179.995 177.584 -0.107 0.000 1.175 418 A CA 1.941 53.914 52.037 -0.107 0.000 0.627 418 A CB -0.944 18.003 19.000 -0.089 0.000 0.815 418 A HN 1.019 nan 8.150 nan 0.000 0.443 419 A N 0.509 123.235 122.820 -0.157 0.000 1.883 419 A HA -0.253 4.068 4.320 0.001 0.000 0.217 419 A C 1.908 179.406 177.584 -0.143 0.000 1.186 419 A CA 1.892 53.854 52.037 -0.125 0.000 0.624 419 A CB -0.904 18.041 19.000 -0.093 0.000 0.822 419 A HN 0.713 nan 8.150 nan 0.000 0.444 420 N N -1.224 117.350 118.700 -0.209 0.000 2.120 420 N HA -0.179 4.561 4.740 0.001 0.000 0.188 420 N C 1.998 177.389 175.510 -0.198 0.000 1.024 420 N CA 1.362 54.212 53.050 -0.334 0.000 0.852 420 N CB -0.141 38.047 38.487 -0.499 0.000 1.003 420 N HN 0.437 nan 8.380 nan 0.000 0.424 421 R N 1.196 121.622 120.500 -0.124 0.000 2.081 421 R HA -0.027 4.314 4.340 0.001 0.000 0.235 421 R C 1.780 178.061 176.300 -0.032 0.000 1.131 421 R CA 1.037 57.099 56.100 -0.063 0.000 0.960 421 R CB -0.710 29.561 30.300 -0.049 0.000 0.856 421 R HN 0.016 nan 8.270 nan 0.000 0.436 422 V N 0.886 120.791 119.914 -0.015 0.000 2.295 422 V HA -0.232 3.889 4.120 0.001 0.000 0.246 422 V C 2.370 178.463 176.094 -0.002 0.000 1.049 422 V CA 1.973 64.297 62.300 0.040 0.000 1.024 422 V CB -1.012 30.881 31.823 0.116 0.000 0.648 422 V HN 0.556 nan 8.190 nan 0.000 0.447 423 A N -0.080 122.710 122.820 -0.051 0.000 1.865 423 A HA -0.235 4.085 4.320 0.001 0.000 0.217 423 A C 2.189 179.751 177.584 -0.036 0.000 1.191 423 A CA 2.297 54.292 52.037 -0.070 0.000 0.623 423 A CB -0.693 18.231 19.000 -0.127 0.000 0.826 423 A HN 0.459 nan 8.150 nan 0.000 0.444 424 L N 0.154 121.359 121.223 -0.030 0.000 2.012 424 L HA -0.184 4.157 4.340 0.001 0.000 0.210 424 L C 2.227 179.100 176.870 0.005 0.000 1.073 424 L CA 2.581 57.426 54.840 0.008 0.000 0.748 424 L CB -0.721 41.350 42.059 0.021 0.000 0.891 424 L HN 0.538 nan 8.230 nan 0.000 0.431 425 E N -0.481 119.715 120.200 -0.007 0.000 2.150 425 E HA -0.189 4.161 4.350 0.001 0.000 0.193 425 E C 2.121 178.703 176.600 -0.030 0.000 0.985 425 E CA 0.989 57.380 56.400 -0.014 0.000 0.814 425 E CB -0.262 29.428 29.700 -0.015 0.000 0.752 425 E HN 0.682 nan 8.360 nan 0.000 0.466 426 A N 1.008 123.806 122.820 -0.037 0.000 1.873 426 A HA -0.178 4.142 4.320 0.001 0.000 0.215 426 A C 2.482 180.048 177.584 -0.030 0.000 1.186 426 A CA 1.172 53.177 52.037 -0.054 0.000 0.616 426 A CB -0.865 18.102 19.000 -0.055 0.000 0.823 426 A HN 0.343 nan 8.150 nan 0.000 0.442 427 C N -0.862 118.433 119.300 -0.010 0.000 2.413 427 C HA -0.095 4.366 4.460 0.001 0.000 0.276 427 C C 3.042 178.040 174.990 0.014 0.000 1.248 427 C CA 1.570 60.594 59.018 0.011 0.000 1.742 427 C CB -1.594 26.165 27.740 0.032 0.000 2.017 427 C HN 0.651 nan 8.230 nan 0.000 0.481 428 T N 0.117 114.679 114.554 0.013 0.000 2.746 428 T HA -0.267 4.083 4.350 0.001 0.000 0.267 428 T C 1.863 176.565 174.700 0.003 0.000 1.039 428 T CA 1.754 63.863 62.100 0.016 0.000 1.142 428 T CB -0.399 68.480 68.868 0.018 0.000 0.866 428 T HN 0.676 nan 8.240 nan 0.000 0.444 429 Q N 0.495 120.287 119.800 -0.013 0.000 2.079 429 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 429 Q C 2.505 178.492 176.000 -0.020 0.000 0.974 429 Q CA 1.368 57.157 55.803 -0.024 0.000 0.840 429 Q CB -0.262 28.447 28.738 -0.049 0.000 0.898 429 Q HN 0.546 nan 8.270 nan 0.000 0.430 430 A N 1.474 124.283 122.820 -0.018 0.000 1.877 430 A HA -0.210 4.111 4.320 0.001 0.000 0.216 430 A C 2.148 179.732 177.584 -0.000 0.000 1.186 430 A CA 1.482 53.512 52.037 -0.011 0.000 0.620 430 A CB -0.725 18.271 19.000 -0.006 0.000 0.822 430 A HN 0.420 nan 8.150 nan 0.000 0.443 431 R N 0.206 120.711 120.500 0.008 0.000 2.083 431 R HA -0.170 4.171 4.340 0.001 0.000 0.237 431 R C 1.831 178.136 176.300 0.009 0.000 1.137 431 R CA 1.959 58.067 56.100 0.013 0.000 0.951 431 R CB -0.617 29.695 30.300 0.022 0.000 0.851 431 R HN 0.724 nan 8.270 nan 0.000 0.434 432 N N 0.080 118.784 118.700 0.006 0.000 2.205 432 N HA -0.162 4.579 4.740 0.001 0.000 0.186 432 N C 1.076 176.585 175.510 -0.001 0.000 1.015 432 N CA 1.172 54.225 53.050 0.004 0.000 0.862 432 N CB -0.011 38.478 38.487 0.002 0.000 0.986 432 N HN 0.453 nan 8.380 nan 0.000 0.429 433 E N -0.461 119.737 120.200 -0.005 0.000 2.481 433 E HA 0.052 4.402 4.350 0.001 0.000 0.195 433 E C 0.862 177.460 176.600 -0.003 0.000 1.047 433 E CA 0.094 56.490 56.400 -0.007 0.000 0.867 433 E CB 0.405 30.097 29.700 -0.014 0.000 0.858 433 E HN 0.446 nan 8.360 nan 0.000 0.513 434 G N 1.684 110.485 108.800 0.001 0.000 2.148 434 G HA2 -0.217 3.744 3.960 0.001 0.000 0.203 434 G HA3 -0.217 3.744 3.960 0.001 0.000 0.203 434 G C 0.065 174.968 174.900 0.005 0.000 0.993 434 G CA -0.541 44.561 45.100 0.003 0.000 0.661 434 G HN 0.036 nan 8.290 nan 0.000 0.518 435 R N 0.502 121.006 120.500 0.006 0.000 2.490 435 R HA 0.387 4.727 4.340 0.001 0.000 0.278 435 R C -0.861 175.448 176.300 0.014 0.000 1.069 435 R CA -0.533 55.573 56.100 0.009 0.000 1.080 435 R CB 0.830 31.136 30.300 0.009 0.000 1.030 435 R HN 0.193 nan 8.270 nan 0.000 0.491 436 D N 2.882 123.292 120.400 0.017 0.000 2.347 436 D HA 0.079 4.720 4.640 0.001 0.000 0.235 436 D C 0.939 177.255 176.300 0.027 0.000 1.149 436 D CA -0.213 53.798 54.000 0.019 0.000 0.850 436 D CB 0.929 41.739 40.800 0.017 0.000 1.061 436 D HN 0.409 nan 8.370 nan 0.000 0.487 437 L N 3.126 124.367 121.223 0.030 0.000 2.291 437 L HA -0.017 4.323 4.340 0.001 0.000 0.214 437 L C 2.269 179.168 176.870 0.048 0.000 1.120 437 L CA 0.698 55.564 54.840 0.042 0.000 0.799 437 L CB -0.172 41.915 42.059 0.047 0.000 0.925 437 L HN 0.456 nan 8.230 nan 0.000 0.446 438 A N 0.127 122.970 122.820 0.037 0.000 2.172 438 A HA -0.117 4.203 4.320 0.001 0.000 0.216 438 A C 2.220 179.828 177.584 0.040 0.000 1.154 438 A CA 1.350 53.408 52.037 0.036 0.000 0.701 438 A CB -0.229 18.784 19.000 0.022 0.000 0.789 438 A HN 0.444 nan 8.150 nan 0.000 0.465 439 R N -2.127 118.397 120.500 0.039 0.000 2.663 439 R HA 0.143 4.483 4.340 0.001 0.000 0.199 439 R C 1.077 177.403 176.300 0.044 0.000 0.870 439 R CA 0.426 56.549 56.100 0.038 0.000 1.040 439 R CB 0.202 30.518 30.300 0.027 0.000 1.524 439 R HN 0.418 nan 8.270 nan 0.000 0.643 440 E N 0.893 121.119 120.200 0.043 0.000 2.465 440 E HA 0.079 4.429 4.350 0.001 0.000 0.191 440 E C 1.390 178.027 176.600 0.062 0.000 1.053 440 E CA 0.240 56.668 56.400 0.046 0.000 0.869 440 E CB 0.608 30.328 29.700 0.034 0.000 0.977 440 E HN 0.397 nan 8.360 nan 0.000 0.483 441 G N 1.521 110.365 108.800 0.074 0.000 2.491 441 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 441 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 441 G C 1.534 176.513 174.900 0.132 0.000 1.180 441 G CA 0.849 46.006 45.100 0.095 0.000 0.774 441 G HN 0.405 nan 8.290 nan 0.000 0.562 442 G N 0.524 109.424 108.800 0.167 0.000 2.422 442 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 442 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 442 G C 1.485 176.505 174.900 0.200 0.000 1.146 442 G CA 1.335 46.586 45.100 0.252 0.000 0.769 442 G HN 0.339 nan 8.290 nan 0.000 0.547 443 D N 0.174 120.647 120.400 0.122 0.000 2.117 443 D HA -0.078 4.563 4.640 0.001 0.000 0.198 443 D C 2.804 179.143 176.300 0.065 0.000 0.982 443 D CA 0.669 54.722 54.000 0.089 0.000 0.828 443 D CB -0.406 40.430 40.800 0.061 0.000 0.967 443 D HN 0.201 nan 8.370 nan 0.000 0.464 444 V N 1.490 121.434 119.914 0.051 0.000 2.295 444 V HA -0.218 3.903 4.120 0.001 0.000 0.246 444 V C 2.457 178.551 176.094 -0.001 0.000 1.049 444 V CA 1.026 63.338 62.300 0.020 0.000 1.024 444 V CB -0.249 31.584 31.823 0.017 0.000 0.648 444 V HN 0.185 nan 8.190 nan 0.000 0.447 445 I N -0.125 120.441 120.570 -0.006 0.000 2.252 445 I HA -0.174 3.996 4.170 0.001 0.000 0.245 445 I C 2.655 178.696 176.117 -0.126 0.000 1.102 445 I CA 1.595 62.819 61.300 -0.127 0.000 1.385 445 I CB -1.194 36.651 38.000 -0.258 0.000 1.064 445 I HN 0.309 nan 8.210 nan 0.000 0.414 446 R N 0.380 120.892 120.500 0.020 0.000 2.081 446 R HA -0.115 4.226 4.340 0.001 0.000 0.235 446 R C 2.422 178.755 176.300 0.054 0.000 1.131 446 R CA 1.701 57.849 56.100 0.080 0.000 0.960 446 R CB -0.224 30.178 30.300 0.170 0.000 0.856 446 R HN 0.303 nan 8.270 nan 0.000 0.436 447 S N 0.471 116.198 115.700 0.046 0.000 2.402 447 S HA -0.094 4.377 4.470 0.001 0.000 0.229 447 S C 1.949 176.593 174.600 0.073 0.000 1.021 447 S CA 1.107 59.337 58.200 0.050 0.000 0.974 447 S CB 0.026 63.240 63.200 0.024 0.000 0.800 447 S HN 0.456 nan 8.310 nan 0.000 0.484 448 A N 0.810 123.656 122.820 0.044 0.000 1.898 448 A HA -0.043 4.277 4.320 0.001 0.000 0.214 448 A C 2.345 179.995 177.584 0.109 0.000 1.183 448 A CA 1.129 53.222 52.037 0.093 0.000 0.622 448 A CB -1.154 17.858 19.000 0.021 0.000 0.824 448 A HN 0.638 nan 8.150 nan 0.000 0.444 449 c N -0.128 118.469 118.600 -0.004 0.000 2.413 449 c HA -0.070 4.500 4.570 0.001 0.000 0.277 449 c C 2.539 176.646 174.090 0.029 0.000 1.265 449 c CA 1.157 57.468 56.329 -0.031 0.000 1.752 449 c CB -1.212 41.246 42.510 -0.087 0.000 1.998 449 c HN 0.580 nan 8.230 nan 0.000 0.489 450 K N -0.698 119.747 120.400 0.074 0.000 2.148 450 K HA -0.164 4.156 4.320 0.001 0.000 0.204 450 K C 1.812 178.491 176.600 0.131 0.000 1.050 450 K CA 1.560 57.901 56.287 0.089 0.000 0.942 450 K CB -0.156 32.401 32.500 0.096 0.000 0.724 450 K HN 0.753 nan 8.250 nan 0.000 0.446 451 W N 0.828 122.119 121.300 -0.014 0.000 2.494 451 W HA 0.086 4.746 4.660 0.001 0.000 0.286 451 W C 0.492 177.008 176.519 -0.004 0.000 1.218 451 W CA 0.456 57.796 57.345 -0.008 0.000 1.313 451 W CB 0.308 29.761 29.460 -0.012 0.000 1.105 451 W HN -0.252 nan 8.180 nan 0.000 0.561 452 S N 0.825 116.460 115.700 -0.110 0.000 2.438 452 S HA 0.305 4.776 4.470 0.001 0.000 0.316 452 S C -1.585 172.915 174.600 -0.167 0.000 1.084 452 S CA -1.588 56.418 58.200 -0.323 0.000 1.107 452 S CB 1.318 64.451 63.200 -0.112 0.000 0.981 452 S HN -0.154 nan 8.310 nan 0.000 0.466 453 P HA -0.077 nan 4.420 nan 0.000 0.215 453 P C 0.945 178.164 177.300 -0.135 0.000 1.153 453 P CA 1.102 64.198 63.100 -0.007 0.000 0.853 453 P CB 0.179 31.982 31.700 0.172 0.000 0.788 454 E N -0.569 119.565 120.200 -0.109 0.000 2.038 454 E HA -0.184 4.166 4.350 0.001 0.000 0.195 454 E C 1.878 178.372 176.600 -0.177 0.000 1.000 454 E CA 0.949 57.213 56.400 -0.227 0.000 0.803 454 E CB -1.333 28.298 29.700 -0.115 0.000 0.750 454 E HN 0.088 nan 8.360 nan 0.000 0.448 455 L N 0.500 121.646 121.223 -0.129 0.000 2.046 455 L HA -0.071 4.269 4.340 0.001 0.000 0.208 455 L C 2.046 178.817 176.870 -0.164 0.000 1.077 455 L CA 2.082 56.853 54.840 -0.116 0.000 0.747 455 L CB -1.005 41.007 42.059 -0.079 0.000 0.896 455 L HN 0.127 nan 8.230 nan 0.000 0.432 456 A N -0.429 122.295 122.820 -0.162 0.000 1.908 456 A HA -0.160 4.160 4.320 0.001 0.000 0.218 456 A C 2.472 179.917 177.584 -0.232 0.000 1.181 456 A CA 2.051 53.999 52.037 -0.148 0.000 0.627 456 A CB -1.219 17.726 19.000 -0.091 0.000 0.818 456 A HN 0.575 nan 8.150 nan 0.000 0.445 457 A N -0.245 122.329 122.820 -0.410 0.000 1.902 457 A HA 0.131 4.451 4.320 0.001 0.000 0.217 457 A C 2.508 179.688 177.584 -0.675 0.000 1.181 457 A CA 2.224 53.873 52.037 -0.646 0.000 0.623 457 A CB -1.007 17.226 19.000 -1.279 0.000 0.818 457 A HN 1.084 nan 8.150 nan 0.000 0.443 458 A N -0.872 121.629 122.820 -0.531 0.000 1.873 458 A HA -0.160 4.160 4.320 0.001 0.000 0.215 458 A C 2.312 179.798 177.584 -0.164 0.000 1.186 458 A CA 1.648 53.462 52.037 -0.371 0.000 0.616 458 A CB -1.335 17.711 19.000 0.077 0.000 0.823 458 A HN 0.621 nan 8.150 nan 0.000 0.442 459 c N -0.746 117.786 118.600 -0.115 0.000 2.413 459 c HA -0.107 4.463 4.570 0.001 0.000 0.276 459 c C 2.663 176.926 174.090 0.289 0.000 1.248 459 c CA 1.187 57.576 56.329 0.099 0.000 1.742 459 c CB -1.146 41.330 42.510 -0.056 0.000 2.017 459 c HN 0.642 nan 8.230 nan 0.000 0.481 460 E N 0.593 120.794 120.200 0.002 0.000 2.072 460 E HA -0.140 4.211 4.350 0.001 0.000 0.191 460 E C 2.227 178.732 176.600 -0.158 0.000 0.985 460 E CA 1.178 57.547 56.400 -0.053 0.000 0.801 460 E CB -0.051 29.578 29.700 -0.118 0.000 0.750 460 E HN 0.492 nan 8.360 nan 0.000 0.452 461 V N -0.023 119.664 119.914 -0.378 0.000 2.427 461 V HA -0.191 3.930 4.120 0.001 0.000 0.248 461 V C 1.528 177.326 176.094 -0.494 0.000 1.051 461 V CA 1.226 63.163 62.300 -0.604 0.000 1.048 461 V CB -0.307 30.823 31.823 -1.155 0.000 0.666 461 V HN 0.395 nan 8.190 nan 0.000 0.456 462 W N -0.407 120.834 121.300 -0.099 0.000 2.991 462 W HA 0.333 4.994 4.660 0.001 0.000 0.391 462 W C 1.871 178.256 176.519 -0.223 0.000 1.054 462 W CA -0.931 56.268 57.345 -0.245 0.000 1.856 462 W CB -0.300 28.830 29.460 -0.550 0.000 1.132 462 W HN 0.259 nan 8.180 nan 0.000 0.601 463 K N 1.239 121.664 120.400 0.040 0.000 2.059 463 K HA -0.210 4.110 4.320 0.001 0.000 0.212 463 K C 1.266 177.664 176.600 -0.337 0.000 1.050 463 K CA 1.732 57.858 56.287 -0.267 0.000 0.927 463 K CB 0.239 32.634 32.500 -0.175 0.000 0.714 463 K HN -0.098 nan 8.250 nan 0.000 0.447 464 E N 0.350 120.446 120.200 -0.174 0.000 2.479 464 E HA 0.017 4.367 4.350 0.001 0.000 0.193 464 E C -0.057 176.477 176.600 -0.109 0.000 1.049 464 E CA 0.138 56.447 56.400 -0.152 0.000 0.870 464 E CB 0.337 29.970 29.700 -0.112 0.000 0.944 464 E HN 0.248 nan 8.360 nan 0.000 0.492 465 I N 1.978 122.512 120.570 -0.060 0.000 2.337 465 I HA 0.199 4.369 4.170 0.001 0.000 0.291 465 I C 0.376 176.509 176.117 0.027 0.000 1.046 465 I CA -0.032 61.251 61.300 -0.027 0.000 1.324 465 I CB 0.172 38.208 38.000 0.060 0.000 1.409 465 I HN -0.265 nan 8.210 nan 0.000 0.494 466 K N 5.442 125.730 120.400 -0.186 0.000 2.482 466 K HA 0.607 4.927 4.320 0.001 0.000 0.257 466 K C -1.443 174.939 176.600 -0.364 0.000 0.969 466 K CA -0.583 55.646 56.287 -0.096 0.000 0.842 466 K CB 2.586 35.063 32.500 -0.038 0.000 1.359 466 K HN 0.165 nan 8.250 nan 0.000 0.441 467 F N 1.549 121.609 119.950 0.185 0.000 2.564 467 F HA 0.288 4.816 4.527 0.001 0.000 0.368 467 F C -0.504 175.397 175.800 0.168 0.000 1.127 467 F CA -0.522 57.614 58.000 0.227 0.000 1.170 467 F CB 1.410 40.557 39.000 0.244 0.000 1.397 467 F HN 0.294 nan 8.300 nan 0.000 0.493 468 E N 3.246 123.469 120.200 0.039 0.000 2.186 468 E HA 0.548 4.899 4.350 0.001 0.000 0.255 468 E C -1.208 175.196 176.600 -0.326 0.000 0.881 468 E CA -0.405 55.967 56.400 -0.047 0.000 0.752 468 E CB 1.599 31.251 29.700 -0.080 0.000 1.176 468 E HN 0.295 nan 8.360 nan 0.000 0.421 469 F N 0.466 120.464 119.950 0.081 0.000 2.629 469 F HA 0.209 4.737 4.527 0.001 0.000 0.316 469 F C 0.164 175.995 175.800 0.051 0.000 1.081 469 F CA -1.232 56.807 58.000 0.065 0.000 0.954 469 F CB 1.402 40.447 39.000 0.074 0.000 1.337 469 F HN 0.230 nan 8.300 nan 0.000 0.474 470 D N 1.070 121.616 120.400 0.243 0.000 2.487 470 D HA 0.089 4.730 4.640 0.001 0.000 0.243 470 D C -0.404 175.982 176.300 0.143 0.000 1.154 470 D CA 0.511 54.601 54.000 0.151 0.000 0.876 470 D CB 0.721 41.593 40.800 0.120 0.000 1.161 470 D HN 0.407 nan 8.370 nan 0.000 0.478 471 T N 5.736 120.356 114.554 0.109 0.000 2.851 471 T HA 0.104 4.454 4.350 0.001 0.000 0.298 471 T C 1.439 176.186 174.700 0.078 0.000 0.977 471 T CA -0.753 61.403 62.100 0.093 0.000 1.126 471 T CB 0.802 69.722 68.868 0.086 0.000 0.916 471 T HN 0.286 nan 8.240 nan 0.000 0.529 472 I N 1.699 122.310 120.570 0.067 0.000 2.364 472 I HA 0.032 4.203 4.170 0.001 0.000 0.241 472 I C 1.422 177.584 176.117 0.074 0.000 1.082 472 I CA 0.834 62.169 61.300 0.059 0.000 1.401 472 I CB -0.737 37.285 38.000 0.037 0.000 1.126 472 I HN 0.585 nan 8.210 nan 0.000 0.429 473 D N 2.747 123.198 120.400 0.084 0.000 2.600 473 D HA 0.057 4.698 4.640 0.001 0.000 0.226 473 D C 0.095 176.483 176.300 0.146 0.000 1.119 473 D CA 0.170 54.244 54.000 0.123 0.000 1.051 473 D CB -0.235 40.638 40.800 0.121 0.000 1.106 473 D HN 0.054 nan 8.370 nan 0.000 0.491 474 K N 1.589 122.061 120.400 0.120 0.000 2.098 474 K HA 0.355 4.676 4.320 0.001 0.000 0.257 474 K C 0.566 177.235 176.600 0.116 0.000 0.999 474 K CA -0.811 55.539 56.287 0.105 0.000 0.924 474 K CB 1.314 33.860 32.500 0.076 0.000 1.028 474 K HN 0.279 nan 8.250 nan 0.000 0.466 475 L N 0.000 121.280 121.223 0.095 0.000 2.949 475 L HA 0.000 4.341 4.340 0.001 0.000 0.249 475 L CA 0.000 54.888 54.840 0.079 0.000 0.813 475 L CB 0.000 42.084 42.059 0.041 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502