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 1ir2_1_D DATA FIRST_RESID 9 DATA SEQUENCE AGAGFKAGVK DYRLTYYTPD YVVRDTDILA AFRMTPQPGV PPEECGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTSLD RYKGRCYDIE PVPGEDNQYI AYVAYXIDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPPAYVKTF VGXPHGIQVE DATA SEQUENCE RDKLNKYGRG LLGCTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFVAEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKAL RMSGGDHLHS GTVVGKLEGE REVTLGFVDL MRDDYVEKDR DATA SEQUENCE SRGIYFTQDW XSMPGVMPVA SGGIHVWHMP ALVEIFGDDA CLQFGGGTLG DATA SEQUENCE HPWGNAPGAA ANRVALEACT QARNEGRDLA REGGDVIRSA CKWSPELAAA DATA SEQUENCE CEVWKEIKFE FDTIDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.008 0.000 1.274 9 A CA 0.000 52.041 52.037 0.006 0.000 0.836 9 A CB 0.000 19.006 19.000 0.009 0.000 0.831 10 G N -0.495 108.312 108.800 0.012 0.000 2.486 10 G HA2 0.611 4.571 3.960 -0.000 0.000 0.272 10 G HA3 0.611 4.571 3.960 -0.000 0.000 0.272 10 G C 0.644 175.556 174.900 0.019 0.000 1.426 10 G CA 0.370 45.479 45.100 0.014 0.000 1.058 10 G HN 2.076 nan 8.290 nan 0.000 0.531 11 A N -0.778 122.056 122.820 0.022 0.000 2.522 11 A HA 0.561 4.881 4.320 -0.000 0.000 0.256 11 A C 0.796 178.411 177.584 0.052 0.000 1.086 11 A CA 0.624 52.679 52.037 0.031 0.000 0.763 11 A CB -0.356 18.661 19.000 0.028 0.000 1.024 11 A HN 1.315 nan 8.150 nan 0.000 0.502 12 G N 0.449 109.285 108.800 0.060 0.000 3.108 12 G HA2 0.550 4.510 3.960 -0.000 0.000 0.268 12 G HA3 0.550 4.510 3.960 -0.000 0.000 0.268 12 G C -0.865 174.133 174.900 0.164 0.000 1.361 12 G CA -0.675 44.486 45.100 0.101 0.000 1.047 12 G HN 0.738 nan 8.290 nan 0.000 0.540 13 F N 0.866 120.840 119.950 0.040 0.000 2.424 13 F HA 0.615 5.142 4.527 0.000 0.000 0.356 13 F C 0.216 176.035 175.800 0.031 0.000 1.110 13 F CA -1.085 56.950 58.000 0.058 0.000 1.161 13 F CB 1.195 40.261 39.000 0.109 0.000 1.115 13 F HN 0.206 nan 8.300 nan 0.000 0.507 14 K N 6.086 126.188 120.400 -0.496 0.000 2.559 14 K HA 0.665 4.985 4.320 -0.000 0.000 0.249 14 K C -0.747 175.431 176.600 -0.702 0.000 0.958 14 K CA -0.720 55.224 56.287 -0.572 0.000 0.901 14 K CB 1.046 33.406 32.500 -0.234 0.000 1.124 14 K HN 0.820 nan 8.250 nan 0.000 0.437 15 A N 2.592 124.850 122.820 -0.935 0.000 2.483 15 A HA 0.602 4.922 4.320 -0.000 0.000 0.238 15 A C 0.481 177.928 177.584 -0.228 0.000 1.070 15 A CA 0.918 52.666 52.037 -0.482 0.000 0.770 15 A CB 0.061 18.889 19.000 -0.288 0.000 1.008 15 A HN 1.000 nan 8.150 nan 0.000 0.497 16 G N -0.899 107.816 108.800 -0.143 0.000 2.392 16 G HA2 0.354 4.314 3.960 -0.000 0.000 0.677 16 G HA3 0.354 4.314 3.960 -0.000 0.000 0.677 16 G C -0.940 173.885 174.900 -0.126 0.000 1.334 16 G CA -0.436 44.597 45.100 -0.112 0.000 0.961 16 G HN 1.406 nan 8.290 nan 0.000 0.616 17 V N 1.139 121.002 119.914 -0.084 0.000 2.644 17 V HA 0.776 4.896 4.120 -0.000 0.000 0.295 17 V C 0.570 176.622 176.094 -0.070 0.000 1.053 17 V CA 0.553 62.803 62.300 -0.082 0.000 0.987 17 V CB 1.407 33.243 31.823 0.021 0.000 1.006 17 V HN 1.165 nan 8.190 nan 0.000 0.472 18 K N 1.151 121.491 120.400 -0.101 0.000 2.536 18 K HA 0.547 4.867 4.320 -0.000 0.000 0.269 18 K C -1.618 174.915 176.600 -0.113 0.000 0.965 18 K CA -1.063 55.179 56.287 -0.075 0.000 0.860 18 K CB 1.628 34.097 32.500 -0.051 0.000 1.423 18 K HN 0.356 nan 8.250 nan 0.000 0.438 19 D N 1.268 121.636 120.400 -0.055 0.000 2.472 19 D HA -0.012 4.628 4.640 -0.000 0.000 0.237 19 D C 0.529 176.841 176.300 0.021 0.000 1.141 19 D CA 0.289 54.272 54.000 -0.028 0.000 0.875 19 D CB 0.205 41.022 40.800 0.029 0.000 1.192 19 D HN 0.463 nan 8.370 nan 0.000 0.450 20 Y N 1.261 121.615 120.300 0.090 0.000 2.224 20 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 20 Y C 2.426 178.449 175.900 0.206 0.000 1.146 20 Y CA 1.168 59.363 58.100 0.158 0.000 1.182 20 Y CB -0.252 38.237 38.460 0.048 0.000 0.983 20 Y HN 0.456 nan 8.280 nan 0.000 0.524 21 R N 0.513 121.181 120.500 0.279 0.000 2.159 21 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 21 R C 1.700 178.121 176.300 0.202 0.000 1.131 21 R CA 1.808 58.045 56.100 0.228 0.000 0.982 21 R CB -1.219 29.148 30.300 0.112 0.000 0.868 21 R HN 0.363 nan 8.270 nan 0.000 0.453 22 L N 0.715 122.022 121.223 0.140 0.000 2.265 22 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 22 L C 1.455 178.342 176.870 0.028 0.000 1.117 22 L CA 1.421 56.307 54.840 0.077 0.000 0.782 22 L CB -0.147 41.939 42.059 0.045 0.000 0.914 22 L HN 0.335 nan 8.230 nan 0.000 0.441 23 T N -3.339 111.227 114.554 0.021 0.000 2.989 23 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 23 T C 0.969 175.439 174.700 -0.384 0.000 0.981 23 T CA 0.100 62.071 62.100 -0.215 0.000 0.980 23 T CB 0.167 68.816 68.868 -0.366 0.000 1.133 23 T HN 0.099 nan 8.240 nan 0.000 0.489 24 Y N -0.009 120.336 120.300 0.075 0.000 2.458 24 Y HA 0.406 4.956 4.550 -0.000 0.000 0.256 24 Y C 0.028 175.980 175.900 0.087 0.000 1.159 24 Y CA -0.969 57.157 58.100 0.044 0.000 1.261 24 Y CB 0.356 38.834 38.460 0.031 0.000 1.119 24 Y HN 0.178 nan 8.280 nan 0.000 0.524 25 Y N 2.075 122.420 120.300 0.075 0.000 2.417 25 Y HA 0.399 4.949 4.550 -0.000 0.000 0.336 25 Y C -0.029 175.890 175.900 0.032 0.000 0.961 25 Y CA -1.692 56.436 58.100 0.047 0.000 1.215 25 Y CB 0.637 39.121 38.460 0.039 0.000 1.120 25 Y HN 0.030 nan 8.280 nan 0.000 0.499 26 T N 5.548 119.905 114.554 -0.329 0.000 3.327 26 T HA 0.268 4.618 4.350 -0.000 0.000 0.373 26 T C -2.178 172.366 174.700 -0.260 0.000 1.589 26 T CA -1.882 60.057 62.100 -0.268 0.000 1.497 26 T CB 1.012 69.813 68.868 -0.112 0.000 1.032 26 T HN 0.474 nan 8.240 nan 0.000 0.640 27 P HA -0.028 nan 4.420 nan 0.000 0.226 27 P C 0.203 177.471 177.300 -0.053 0.000 1.146 27 P CA 0.891 63.818 63.100 -0.288 0.000 0.773 27 P CB 0.268 31.750 31.700 -0.363 0.000 0.772 28 D N -2.260 118.118 120.400 -0.037 0.000 2.398 28 D HA 0.010 4.650 4.640 -0.000 0.000 0.210 28 D C 0.529 176.849 176.300 0.034 0.000 1.094 28 D CA -0.384 53.617 54.000 0.002 0.000 0.839 28 D CB -0.443 40.347 40.800 -0.017 0.000 0.963 28 D HN 0.180 nan 8.370 nan 0.000 0.506 29 Y N 2.054 122.320 120.300 -0.056 0.000 2.712 29 Y HA 0.058 4.608 4.550 -0.000 0.000 0.333 29 Y C -0.152 175.684 175.900 -0.107 0.000 1.225 29 Y CA -0.049 58.006 58.100 -0.075 0.000 1.499 29 Y CB 0.582 39.002 38.460 -0.067 0.000 1.288 29 Y HN -0.332 nan 8.280 nan 0.000 0.575 30 V N 8.446 127.870 119.914 -0.817 0.000 2.318 30 V HA 0.209 4.329 4.120 -0.000 0.000 0.271 30 V C -0.292 175.151 176.094 -1.084 0.000 1.030 30 V CA -0.889 60.999 62.300 -0.687 0.000 0.844 30 V CB 0.483 32.063 31.823 -0.405 0.000 1.015 30 V HN 0.761 nan 8.190 nan 0.000 0.460 31 V N 3.800 123.223 119.914 -0.819 0.000 2.788 31 V HA 0.293 4.413 4.120 -0.000 0.000 0.307 31 V C 0.473 176.356 176.094 -0.352 0.000 1.069 31 V CA -0.323 61.633 62.300 -0.573 0.000 1.173 31 V CB -0.130 31.436 31.823 -0.428 0.000 0.925 31 V HN 0.854 nan 8.190 nan 0.000 0.492 32 R N 2.822 123.205 120.500 -0.195 0.000 2.500 32 R HA 0.363 4.703 4.340 -0.000 0.000 0.277 32 R C 0.325 176.583 176.300 -0.070 0.000 1.026 32 R CA -0.606 55.427 56.100 -0.112 0.000 1.058 32 R CB 0.691 30.967 30.300 -0.041 0.000 1.078 32 R HN 0.742 nan 8.270 nan 0.000 0.509 33 D N 0.611 120.979 120.400 -0.053 0.000 2.378 33 D HA -0.092 4.548 4.640 -0.000 0.000 0.222 33 D C 1.243 177.533 176.300 -0.016 0.000 0.980 33 D CA 1.345 55.325 54.000 -0.035 0.000 0.907 33 D CB 0.142 40.929 40.800 -0.021 0.000 0.899 33 D HN 0.639 nan 8.370 nan 0.000 0.527 34 T N -2.899 111.655 114.554 -0.001 0.000 3.054 34 T HA 0.049 4.399 4.350 -0.000 0.000 0.255 34 T C 0.488 175.208 174.700 0.032 0.000 1.035 34 T CA -0.552 61.563 62.100 0.024 0.000 0.941 34 T CB 0.522 69.416 68.868 0.043 0.000 1.026 34 T HN -0.240 nan 8.240 nan 0.000 0.533 35 D N 1.713 122.128 120.400 0.024 0.000 2.382 35 D HA 0.347 4.987 4.640 -0.000 0.000 0.245 35 D C -0.254 176.054 176.300 0.013 0.000 1.120 35 D CA -0.395 53.641 54.000 0.060 0.000 0.890 35 D CB 0.802 41.642 40.800 0.068 0.000 1.201 35 D HN 0.178 nan 8.370 nan 0.000 0.433 36 I N 2.026 122.640 120.570 0.073 0.000 2.342 36 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 36 I C 0.008 176.173 176.117 0.079 0.000 1.010 36 I CA -0.177 61.093 61.300 -0.049 0.000 1.308 36 I CB 0.662 38.499 38.000 -0.272 0.000 1.400 36 I HN 0.061 nan 8.210 nan 0.000 0.488 37 L N 6.105 127.241 121.223 -0.146 0.000 2.334 37 L HA 0.879 5.219 4.340 -0.000 0.000 0.276 37 L C -0.115 176.649 176.870 -0.178 0.000 1.014 37 L CA -0.770 53.975 54.840 -0.159 0.000 0.815 37 L CB 1.610 43.341 42.059 -0.547 0.000 1.268 37 L HN 0.652 nan 8.230 nan 0.000 0.428 38 A N 2.062 124.977 122.820 0.157 0.000 2.386 38 A HA 0.889 5.209 4.320 -0.000 0.000 0.311 38 A C -0.750 176.897 177.584 0.106 0.000 1.068 38 A CA -0.547 51.527 52.037 0.060 0.000 0.743 38 A CB 1.763 20.748 19.000 -0.024 0.000 1.258 38 A HN 0.749 nan 8.150 nan 0.000 0.429 39 A N 1.700 124.442 122.820 -0.129 0.000 2.285 39 A HA 0.721 5.041 4.320 -0.000 0.000 0.310 39 A C -1.239 175.991 177.584 -0.590 0.000 1.266 39 A CA -0.281 51.469 52.037 -0.477 0.000 0.832 39 A CB -0.097 18.498 19.000 -0.674 0.000 1.163 39 A HN 0.617 nan 8.150 nan 0.000 0.499 40 F N 1.489 121.233 119.950 -0.344 0.000 2.427 40 F HA 0.465 4.992 4.527 -0.000 0.000 0.346 40 F C 0.945 176.602 175.800 -0.238 0.000 1.120 40 F CA -0.338 57.506 58.000 -0.260 0.000 1.033 40 F CB 1.671 40.535 39.000 -0.228 0.000 1.126 40 F HN 0.612 nan 8.300 nan 0.000 0.462 41 R N 5.617 126.116 120.500 -0.003 0.000 2.220 41 R HA 0.381 4.721 4.340 -0.000 0.000 0.340 41 R C -0.766 175.547 176.300 0.020 0.000 1.076 41 R CA -0.250 55.852 56.100 0.004 0.000 0.920 41 R CB 0.405 30.710 30.300 0.008 0.000 1.062 41 R HN 0.837 nan 8.270 nan 0.000 0.469 42 M N 3.889 123.510 119.600 0.036 0.000 2.268 42 M HA 0.293 4.773 4.480 -0.000 0.000 0.344 42 M C -1.216 175.135 176.300 0.084 0.000 1.106 42 M CA -0.191 55.117 55.300 0.013 0.000 1.010 42 M CB 2.069 34.649 32.600 -0.032 0.000 1.649 42 M HN 0.407 nan 8.290 nan 0.000 0.443 43 T N 6.339 120.924 114.554 0.051 0.000 3.060 43 T HA 0.461 4.811 4.350 -0.000 0.000 0.367 43 T C -2.633 172.106 174.700 0.066 0.000 1.229 43 T CA -1.113 61.032 62.100 0.074 0.000 1.104 43 T CB 0.738 69.637 68.868 0.051 0.000 1.083 43 T HN 0.461 nan 8.240 nan 0.000 0.524 44 P HA 0.169 nan 4.420 nan 0.000 0.272 44 P C 0.076 177.407 177.300 0.052 0.000 1.230 44 P CA -0.624 62.507 63.100 0.051 0.000 0.788 44 P CB 0.600 32.324 31.700 0.040 0.000 0.949 45 Q N 2.139 121.960 119.800 0.036 0.000 2.354 45 Q HA 0.202 4.542 4.340 -0.000 0.000 0.244 45 Q C -1.919 174.101 176.000 0.033 0.000 0.969 45 Q CA -1.483 54.340 55.803 0.034 0.000 0.885 45 Q CB -0.284 28.473 28.738 0.031 0.000 1.241 45 Q HN 0.377 nan 8.270 nan 0.000 0.461 46 P HA -0.035 nan 4.420 nan 0.000 0.268 46 P C 0.436 177.750 177.300 0.022 0.000 1.204 46 P CA 0.780 63.897 63.100 0.029 0.000 0.768 46 P CB 0.528 32.242 31.700 0.024 0.000 0.842 47 G N 1.419 110.231 108.800 0.019 0.000 2.195 47 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.246 47 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.246 47 G C -0.148 174.757 174.900 0.007 0.000 0.984 47 G CA -0.096 45.011 45.100 0.013 0.000 0.633 47 G HN 0.545 nan 8.290 nan 0.000 0.525 48 V N 2.722 122.639 119.914 0.005 0.000 2.333 48 V HA 0.451 4.571 4.120 -0.000 0.000 0.274 48 V C -1.650 174.417 176.094 -0.045 0.000 1.028 48 V CA -1.569 60.727 62.300 -0.008 0.000 0.851 48 V CB 1.401 33.225 31.823 0.003 0.000 1.000 48 V HN 0.122 nan 8.190 nan 0.000 0.456 49 P HA 0.137 nan 4.420 nan 0.000 0.266 49 P C -2.046 175.124 177.300 -0.216 0.000 1.195 49 P CA -0.973 62.048 63.100 -0.131 0.000 0.768 49 P CB 0.262 31.888 31.700 -0.122 0.000 0.838 50 P HA -0.218 nan 4.420 nan 0.000 0.216 50 P C 1.344 178.392 177.300 -0.420 0.000 1.150 50 P CA 1.482 64.273 63.100 -0.515 0.000 0.843 50 P CB -0.136 30.976 31.700 -0.979 0.000 0.787 51 E N 0.116 120.034 120.200 -0.470 0.000 2.150 51 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 51 E C 1.875 178.232 176.600 -0.404 0.000 0.985 51 E CA 1.250 57.247 56.400 -0.671 0.000 0.814 51 E CB -0.800 28.247 29.700 -1.089 0.000 0.752 51 E HN 0.258 nan 8.360 nan 0.000 0.466 52 E N 1.097 121.150 120.200 -0.245 0.000 2.112 52 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 52 E C 2.059 178.600 176.600 -0.098 0.000 0.979 52 E CA 1.037 57.382 56.400 -0.091 0.000 0.814 52 E CB -0.602 29.078 29.700 -0.034 0.000 0.762 52 E HN 0.296 nan 8.360 nan 0.000 0.460 53 C N -0.295 118.911 119.300 -0.156 0.000 2.446 53 C HA 0.102 4.562 4.460 -0.000 0.000 0.277 53 C C 2.667 177.501 174.990 -0.261 0.000 1.275 53 C CA 1.342 60.249 59.018 -0.185 0.000 1.727 53 C CB -1.360 26.285 27.740 -0.159 0.000 2.010 53 C HN 0.622 nan 8.230 nan 0.000 0.486 54 G N -0.159 108.499 108.800 -0.237 0.000 2.422 54 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 54 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 54 G C 1.935 176.718 174.900 -0.194 0.000 1.146 54 G CA 1.016 45.988 45.100 -0.214 0.000 0.769 54 G HN 0.708 nan 8.290 nan 0.000 0.547 55 A N 1.135 123.877 122.820 -0.131 0.000 1.930 55 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 55 A C 2.797 180.182 177.584 -0.331 0.000 1.175 55 A CA 2.082 54.094 52.037 -0.041 0.000 0.627 55 A CB -0.701 18.380 19.000 0.135 0.000 0.815 55 A HN 0.710 nan 8.150 nan 0.000 0.443 56 A N -0.498 122.004 122.820 -0.531 0.000 1.902 56 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 56 A C 2.225 179.213 177.584 -0.994 0.000 1.181 56 A CA 1.764 53.106 52.037 -1.159 0.000 0.623 56 A CB -0.940 17.527 19.000 -0.888 0.000 0.818 56 A HN 0.371 nan 8.150 nan 0.000 0.443 57 V N -0.104 119.375 119.914 -0.725 0.000 2.295 57 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 57 V C 3.069 178.848 176.094 -0.524 0.000 1.049 57 V CA 2.031 63.909 62.300 -0.703 0.000 1.024 57 V CB -1.252 30.109 31.823 -0.770 0.000 0.648 57 V HN 0.623 nan 8.190 nan 0.000 0.447 58 A N -0.139 122.439 122.820 -0.404 0.000 1.902 58 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 58 A C 2.419 179.788 177.584 -0.359 0.000 1.181 58 A CA 2.190 54.072 52.037 -0.260 0.000 0.623 58 A CB -0.809 18.119 19.000 -0.120 0.000 0.818 58 A HN 0.570 nan 8.150 nan 0.000 0.443 59 A N -0.402 121.968 122.820 -0.751 0.000 1.855 59 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 59 A C 1.804 179.036 177.584 -0.585 0.000 1.191 59 A CA 1.507 52.818 52.037 -1.211 0.000 0.613 59 A CB -0.427 17.603 19.000 -1.616 0.000 0.829 59 A HN 0.460 nan 8.150 nan 0.000 0.442 60 E N 0.453 120.321 120.200 -0.552 0.000 2.511 60 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 60 E C 1.209 177.724 176.600 -0.142 0.000 1.066 60 E CA 0.889 57.112 56.400 -0.295 0.000 0.871 60 E CB -0.113 29.334 29.700 -0.421 0.000 0.863 60 E HN 0.707 nan 8.360 nan 0.000 0.520 61 S N -1.218 114.414 115.700 -0.113 0.000 2.650 61 S HA 0.162 4.632 4.470 -0.000 0.000 0.240 61 S C 1.259 175.948 174.600 0.148 0.000 1.007 61 S CA 0.220 58.455 58.200 0.058 0.000 0.984 61 S CB 0.372 63.671 63.200 0.166 0.000 0.910 61 S HN 0.135 nan 8.310 nan 0.000 0.509 62 S N 1.279 117.018 115.700 0.065 0.000 4.567 62 S HA 0.170 4.640 4.470 -0.000 0.000 0.167 62 S C 1.292 175.918 174.600 0.042 0.000 1.007 62 S CA 0.610 58.867 58.200 0.095 0.000 1.212 62 S CB -0.164 63.144 63.200 0.180 0.000 1.741 62 S HN 0.582 nan 8.310 nan 0.000 0.689 63 T N -1.084 113.511 114.554 0.069 0.000 3.009 63 T HA 0.502 4.852 4.350 -0.000 0.000 0.267 63 T C 0.768 175.527 174.700 0.097 0.000 0.942 63 T CA 0.432 62.586 62.100 0.089 0.000 0.883 63 T CB 0.279 69.246 68.868 0.165 0.000 1.192 63 T HN 0.755 nan 8.240 nan 0.000 0.524 64 G N 0.210 109.035 108.800 0.042 0.000 2.509 64 G HA2 0.592 4.552 3.960 -0.000 0.000 0.328 64 G HA3 0.592 4.552 3.960 -0.000 0.000 0.328 64 G C -0.934 174.021 174.900 0.092 0.000 1.194 64 G CA -0.314 44.836 45.100 0.084 0.000 0.967 64 G HN 0.280 nan 8.290 nan 0.000 0.488 65 T N -1.430 113.220 114.554 0.159 0.000 2.645 65 T HA 0.399 4.749 4.350 -0.000 0.000 0.273 65 T C 0.725 175.597 174.700 0.287 0.000 0.960 65 T CA -0.377 61.866 62.100 0.239 0.000 1.051 65 T CB 0.788 69.748 68.868 0.153 0.000 1.366 65 T HN 0.689 nan 8.240 nan 0.000 0.536 66 W N 0.837 122.250 121.300 0.189 0.000 2.595 66 W HA 0.255 4.915 4.660 -0.000 0.000 0.257 66 W C 0.299 176.800 176.519 -0.030 0.000 1.267 66 W CA 0.610 58.010 57.345 0.092 0.000 1.300 66 W CB -1.144 28.385 29.460 0.115 0.000 1.120 66 W HN 0.533 nan 8.180 nan 0.000 0.618 67 T N 0.769 114.852 114.554 -0.785 0.000 2.864 67 T HA 0.325 4.675 4.350 -0.000 0.000 0.299 67 T C -0.510 173.964 174.700 -0.376 0.000 1.166 67 T CA -0.373 61.288 62.100 -0.732 0.000 1.007 67 T CB 1.737 69.780 68.868 -1.375 0.000 1.219 67 T HN -0.214 nan 8.240 nan 0.000 0.506 68 T N 2.611 117.050 114.554 -0.192 0.000 2.853 68 T HA 0.430 4.780 4.350 -0.000 0.000 0.298 68 T C 0.211 174.989 174.700 0.129 0.000 0.978 68 T CA -0.345 61.757 62.100 0.002 0.000 1.152 68 T CB -0.031 68.877 68.868 0.068 0.000 0.914 68 T HN 0.644 nan 8.240 nan 0.000 0.539 69 V N 3.325 123.269 119.914 0.050 0.000 2.513 69 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 69 V C 1.215 177.159 176.094 -0.250 0.000 1.035 69 V CA -1.195 61.044 62.300 -0.102 0.000 0.889 69 V CB 1.218 32.894 31.823 -0.246 0.000 0.988 69 V HN 1.038 nan 8.190 nan 0.000 0.440 70 W N 2.843 123.694 121.300 -0.747 0.000 2.425 70 W HA -0.115 4.545 4.660 -0.000 0.000 0.277 70 W C 1.434 177.720 176.519 -0.389 0.000 1.231 70 W CA 1.443 58.196 57.345 -0.988 0.000 1.248 70 W CB -1.696 26.820 29.460 -1.573 0.000 1.117 70 W HN 0.758 nan 8.180 nan 0.000 0.568 71 T N -0.992 112.871 114.554 -1.150 0.000 2.977 71 T HA -0.228 4.122 4.350 -0.000 0.000 0.271 71 T C 1.132 175.608 174.700 -0.373 0.000 1.105 71 T CA 1.621 63.146 62.100 -0.958 0.000 1.116 71 T CB -0.611 67.637 68.868 -1.033 0.000 0.878 71 T HN -0.058 nan 8.240 nan 0.000 0.509 72 D N 1.962 122.219 120.400 -0.238 0.000 2.182 72 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 72 D C 2.342 178.622 176.300 -0.033 0.000 0.986 72 D CA 1.329 55.274 54.000 -0.092 0.000 0.847 72 D CB -0.893 39.891 40.800 -0.027 0.000 0.942 72 D HN 0.607 nan 8.370 nan 0.000 0.467 73 G N 0.251 109.048 108.800 -0.005 0.000 2.471 73 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 73 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 73 G C 1.644 176.572 174.900 0.047 0.000 1.125 73 G CA 0.094 45.224 45.100 0.051 0.000 0.775 73 G HN 0.284 nan 8.290 nan 0.000 0.548 74 L N -0.334 120.900 121.223 0.018 0.000 2.313 74 L HA 0.149 4.489 4.340 -0.000 0.000 0.214 74 L C 1.798 178.681 176.870 0.022 0.000 1.119 74 L CA 0.620 55.475 54.840 0.025 0.000 0.809 74 L CB -0.110 41.946 42.059 -0.004 0.000 0.933 74 L HN 0.237 nan 8.230 nan 0.000 0.449 75 T N -2.432 112.134 114.554 0.021 0.000 2.678 75 T HA 0.303 4.653 4.350 -0.000 0.000 0.260 75 T C -0.478 174.278 174.700 0.093 0.000 0.932 75 T CA -0.458 61.686 62.100 0.075 0.000 1.043 75 T CB 1.910 70.821 68.868 0.072 0.000 1.413 75 T HN -0.113 nan 8.240 nan 0.000 0.568 76 S N 1.201 116.997 115.700 0.160 0.000 2.667 76 S HA 0.414 4.884 4.470 -0.000 0.000 0.304 76 S C 1.180 175.829 174.600 0.082 0.000 1.135 76 S CA -0.726 57.515 58.200 0.068 0.000 1.125 76 S CB -0.163 63.027 63.200 -0.017 0.000 0.996 76 S HN 0.605 nan 8.310 nan 0.000 0.474 77 L N 3.014 124.265 121.223 0.047 0.000 2.131 77 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 77 L C 1.768 178.607 176.870 -0.051 0.000 1.092 77 L CA 1.040 55.896 54.840 0.027 0.000 0.759 77 L CB -0.261 41.781 42.059 -0.029 0.000 0.903 77 L HN 0.602 nan 8.230 nan 0.000 0.435 78 D N -0.237 120.113 120.400 -0.083 0.000 2.182 78 D HA -0.217 4.423 4.640 -0.000 0.000 0.201 78 D C 2.203 178.416 176.300 -0.145 0.000 0.986 78 D CA 1.098 55.030 54.000 -0.113 0.000 0.847 78 D CB -0.035 40.713 40.800 -0.087 0.000 0.942 78 D HN 0.292 nan 8.370 nan 0.000 0.467 79 R N -0.726 119.646 120.500 -0.213 0.000 2.127 79 R HA -0.091 4.249 4.340 -0.000 0.000 0.217 79 R C 1.450 177.472 176.300 -0.463 0.000 1.074 79 R CA 0.869 56.736 56.100 -0.389 0.000 0.991 79 R CB 0.087 30.015 30.300 -0.619 0.000 0.895 79 R HN 0.181 nan 8.270 nan 0.000 0.450 80 Y N 0.836 121.113 120.300 -0.038 0.000 2.524 80 Y HA 0.147 4.697 4.550 -0.000 0.000 0.270 80 Y C 0.264 176.151 175.900 -0.022 0.000 1.094 80 Y CA -0.184 57.896 58.100 -0.033 0.000 1.276 80 Y CB 0.096 38.536 38.460 -0.033 0.000 1.130 80 Y HN -0.051 nan 8.280 nan 0.000 0.536 81 K N 1.327 121.785 120.400 0.098 0.000 2.469 81 K HA 0.277 4.597 4.320 -0.000 0.000 0.274 81 K C 0.561 177.188 176.600 0.045 0.000 0.983 81 K CA 0.208 56.561 56.287 0.111 0.000 0.974 81 K CB 0.514 33.005 32.500 -0.016 0.000 0.913 81 K HN 0.146 nan 8.250 nan 0.000 0.493 82 G N 2.418 111.286 108.800 0.114 0.000 2.444 82 G HA2 0.304 4.264 3.960 -0.000 0.000 0.268 82 G HA3 0.304 4.264 3.960 -0.000 0.000 0.268 82 G C -0.881 173.983 174.900 -0.061 0.000 1.203 82 G CA -0.974 44.071 45.100 -0.092 0.000 0.835 82 G HN 0.639 nan 8.290 nan 0.000 0.543 83 R N 0.316 120.701 120.500 -0.192 0.000 2.513 83 R HA 0.323 4.663 4.340 -0.000 0.000 0.301 83 R C -0.970 175.357 176.300 0.045 0.000 0.968 83 R CA -0.620 55.414 56.100 -0.109 0.000 0.872 83 R CB 1.875 31.953 30.300 -0.370 0.000 1.177 83 R HN 0.504 nan 8.270 nan 0.000 0.444 84 C N 5.423 124.778 119.300 0.092 0.000 2.289 84 C HA 0.247 4.707 4.460 -0.000 0.000 0.340 84 C C 0.913 175.999 174.990 0.160 0.000 1.152 84 C CA -0.580 58.514 59.018 0.126 0.000 1.650 84 C CB -1.281 26.557 27.740 0.163 0.000 2.203 84 C HN 0.990 nan 8.230 nan 0.000 0.511 85 Y N 1.932 122.305 120.300 0.122 0.000 2.458 85 Y HA 0.528 5.078 4.550 -0.000 0.000 0.256 85 Y C 0.201 176.171 175.900 0.117 0.000 1.159 85 Y CA -0.535 57.617 58.100 0.086 0.000 1.261 85 Y CB -0.163 38.407 38.460 0.184 0.000 1.119 85 Y HN 0.548 nan 8.280 nan 0.000 0.524 86 D N 0.418 120.723 120.400 -0.159 0.000 2.787 86 D HA 0.400 5.040 4.640 -0.000 0.000 0.215 86 D C -1.702 174.698 176.300 0.167 0.000 1.246 86 D CA -0.377 53.615 54.000 -0.013 0.000 0.798 86 D CB 1.522 42.196 40.800 -0.210 0.000 1.649 86 D HN 0.176 nan 8.370 nan 0.000 0.507 87 I N 2.613 123.300 120.570 0.195 0.000 2.439 87 I HA 0.307 4.477 4.170 -0.000 0.000 0.285 87 I C -0.369 175.869 176.117 0.203 0.000 1.021 87 I CA -0.710 60.697 61.300 0.178 0.000 1.091 87 I CB 1.922 39.956 38.000 0.056 0.000 1.242 87 I HN 0.290 nan 8.210 nan 0.000 0.439 88 E N 9.131 129.494 120.200 0.271 0.000 2.179 88 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 88 E C -2.541 174.208 176.600 0.249 0.000 0.945 88 E CA -2.069 54.480 56.400 0.249 0.000 0.792 88 E CB 2.139 32.029 29.700 0.316 0.000 1.125 88 E HN 0.207 nan 8.360 nan 0.000 0.397 89 P HA 0.069 nan 4.420 nan 0.000 0.277 89 P C -0.646 176.678 177.300 0.040 0.000 1.240 89 P CA -0.403 62.778 63.100 0.136 0.000 0.798 89 P CB 1.132 32.898 31.700 0.110 0.000 0.979 90 V N 4.449 124.326 119.914 -0.062 0.000 2.350 90 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 90 V C -1.807 174.257 176.094 -0.050 0.000 1.028 90 V CA -1.997 60.276 62.300 -0.045 0.000 0.860 90 V CB 0.968 32.748 31.823 -0.072 0.000 0.990 90 V HN 0.580 nan 8.190 nan 0.000 0.453 91 P HA 0.135 nan 4.420 nan 0.000 0.263 91 P C 0.840 178.126 177.300 -0.023 0.000 1.195 91 P CA 1.071 64.159 63.100 -0.019 0.000 0.762 91 P CB 0.893 32.587 31.700 -0.011 0.000 0.799 92 G N 1.776 110.561 108.800 -0.025 0.000 2.157 92 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.248 92 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.248 92 G C -0.230 174.649 174.900 -0.035 0.000 0.979 92 G CA -0.246 44.841 45.100 -0.022 0.000 0.650 92 G HN 0.608 nan 8.290 nan 0.000 0.529 93 E N 0.527 120.690 120.200 -0.062 0.000 2.278 93 E HA 0.292 4.642 4.350 -0.000 0.000 0.272 93 E C -0.622 175.891 176.600 -0.145 0.000 0.890 93 E CA -0.315 56.029 56.400 -0.094 0.000 0.770 93 E CB 1.435 31.068 29.700 -0.112 0.000 1.212 93 E HN 0.392 nan 8.360 nan 0.000 0.415 94 D N 0.692 121.017 120.400 -0.124 0.000 2.424 94 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 94 D C 0.365 176.568 176.300 -0.161 0.000 1.150 94 D CA -0.176 53.748 54.000 -0.128 0.000 0.831 94 D CB 0.243 41.016 40.800 -0.045 0.000 0.981 94 D HN 0.251 nan 8.370 nan 0.000 0.500 95 N N 0.253 118.806 118.700 -0.245 0.000 2.193 95 N HA -0.001 4.739 4.740 -0.000 0.000 0.236 95 N C -1.110 174.235 175.510 -0.274 0.000 1.347 95 N CA -0.067 52.878 53.050 -0.175 0.000 0.812 95 N CB 0.706 39.180 38.487 -0.020 0.000 1.297 95 N HN 0.038 nan 8.380 nan 0.000 0.499 96 Q N 0.516 119.992 119.800 -0.541 0.000 2.337 96 Q HA 0.410 4.750 4.340 -0.000 0.000 0.270 96 Q C -1.618 174.015 176.000 -0.611 0.000 1.043 96 Q CA -0.663 54.927 55.803 -0.355 0.000 0.794 96 Q CB 1.452 30.090 28.738 -0.166 0.000 1.281 96 Q HN 0.188 nan 8.270 nan 0.000 0.446 97 Y N 1.461 121.762 120.300 0.001 0.000 2.581 97 Y HA 0.492 5.042 4.550 -0.000 0.000 0.345 97 Y C -0.380 175.518 175.900 -0.004 0.000 1.036 97 Y CA -1.158 56.946 58.100 0.007 0.000 1.042 97 Y CB 1.365 39.823 38.460 -0.004 0.000 1.289 97 Y HN 0.420 nan 8.280 nan 0.000 0.471 98 I N 2.337 123.010 120.570 0.171 0.000 2.312 98 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 98 I C -0.132 175.972 176.117 -0.022 0.000 1.008 98 I CA -0.761 60.548 61.300 0.015 0.000 1.226 98 I CB 0.641 38.651 38.000 0.017 0.000 1.371 98 I HN 0.722 nan 8.210 nan 0.000 0.468 99 A N 7.398 130.172 122.820 -0.076 0.000 2.276 99 A HA 0.654 4.974 4.320 -0.000 0.000 0.316 99 A C -1.236 176.276 177.584 -0.119 0.000 1.229 99 A CA -0.374 51.647 52.037 -0.026 0.000 0.851 99 A CB 0.349 19.338 19.000 -0.017 0.000 1.165 99 A HN 0.525 nan 8.150 nan 0.000 0.513 100 Y N 1.516 121.774 120.300 -0.071 0.000 2.320 100 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 100 Y C 0.161 175.943 175.900 -0.197 0.000 1.055 100 Y CA -0.382 57.620 58.100 -0.163 0.000 1.143 100 Y CB 1.779 39.917 38.460 -0.536 0.000 1.193 100 Y HN 0.390 nan 8.280 nan 0.000 0.477 101 V N 2.836 122.894 119.914 0.240 0.000 2.656 101 V HA 0.792 4.912 4.120 -0.000 0.000 0.307 101 V C -0.422 175.805 176.094 0.222 0.000 1.051 101 V CA -1.127 61.275 62.300 0.170 0.000 0.893 101 V CB 1.687 33.526 31.823 0.026 0.000 0.999 101 V HN 0.851 nan 8.190 nan 0.000 0.426 102 A N 4.175 127.077 122.820 0.136 0.000 2.288 102 A HA 0.876 5.196 4.320 -0.000 0.000 0.320 102 A C -1.266 176.205 177.584 -0.188 0.000 1.217 102 A CA -0.312 51.759 52.037 0.058 0.000 0.840 102 A CB 0.502 19.545 19.000 0.071 0.000 1.179 102 A HN 0.723 nan 8.150 nan 0.000 0.504 106 D N 1.677 122.152 120.400 0.126 0.000 2.263 106 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 106 D C 2.004 178.321 176.300 0.029 0.000 0.971 106 D CA 1.282 55.359 54.000 0.128 0.000 0.867 106 D CB 0.010 40.953 40.800 0.239 0.000 0.929 106 D HN 0.438 nan 8.370 nan 0.000 0.492 107 L N -0.768 120.372 121.223 -0.139 0.000 2.465 107 L HA 0.017 4.357 4.340 -0.000 0.000 0.224 107 L C 0.161 176.641 176.870 -0.649 0.000 1.145 107 L CA 0.263 54.836 54.840 -0.446 0.000 0.834 107 L CB -0.164 41.491 42.059 -0.674 0.000 0.944 107 L HN -0.114 nan 8.230 nan 0.000 0.451 108 F N -0.385 119.525 119.950 -0.067 0.000 2.450 108 F HA 0.324 4.851 4.527 -0.000 0.000 0.332 108 F C 0.627 176.460 175.800 0.055 0.000 1.093 108 F CA -1.183 56.776 58.000 -0.070 0.000 1.003 108 F CB 0.984 39.767 39.000 -0.362 0.000 1.151 108 F HN -0.187 nan 8.300 nan 0.000 0.474 109 E N 1.632 121.997 120.200 0.277 0.000 2.289 109 E HA 0.163 4.513 4.350 -0.000 0.000 0.278 109 E C -0.819 175.914 176.600 0.221 0.000 1.032 109 E CA -0.628 55.880 56.400 0.181 0.000 0.854 109 E CB 0.634 30.395 29.700 0.101 0.000 1.046 109 E HN 0.522 nan 8.360 nan 0.000 0.409 110 E N 2.268 122.532 120.200 0.106 0.000 2.452 110 E HA 0.165 4.515 4.350 -0.000 0.000 0.261 110 E C 0.872 177.220 176.600 -0.420 0.000 0.987 110 E CA 1.269 57.619 56.400 -0.083 0.000 0.926 110 E CB 0.520 30.174 29.700 -0.075 0.000 0.934 110 E HN 0.803 nan 8.360 nan 0.000 0.452 111 G N 2.494 110.597 108.800 -1.163 0.000 2.187 111 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 111 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 111 G C 0.278 174.712 174.900 -0.776 0.000 1.000 111 G CA 0.651 44.794 45.100 -1.595 0.000 0.718 111 G HN 0.516 nan 8.290 nan 0.000 0.519 112 S N -0.708 114.789 115.700 -0.339 0.000 2.601 112 S HA 0.529 4.999 4.470 -0.000 0.000 0.312 112 S C 1.441 176.182 174.600 0.236 0.000 1.107 112 S CA 0.062 58.294 58.200 0.053 0.000 1.129 112 S CB 1.321 64.555 63.200 0.056 0.000 0.982 112 S HN 0.505 nan 8.310 nan 0.000 0.469 113 V N 4.805 124.831 119.914 0.186 0.000 2.407 113 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 113 V C 2.574 178.517 176.094 -0.251 0.000 1.055 113 V CA 2.413 64.624 62.300 -0.148 0.000 1.049 113 V CB -0.971 30.452 31.823 -0.666 0.000 0.662 113 V HN 0.842 nan 8.190 nan 0.000 0.455 114 T N 0.128 114.599 114.554 -0.138 0.000 2.665 114 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 114 T C 1.925 176.681 174.700 0.093 0.000 1.035 114 T CA 2.000 64.092 62.100 -0.013 0.000 1.151 114 T CB -0.481 68.433 68.868 0.077 0.000 0.862 114 T HN 0.574 nan 8.240 nan 0.000 0.438 115 N N 0.543 119.322 118.700 0.131 0.000 2.142 115 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 115 N C 2.118 177.787 175.510 0.265 0.000 1.023 115 N CA 1.151 54.308 53.050 0.178 0.000 0.852 115 N CB -0.231 38.367 38.487 0.184 0.000 0.998 115 N HN 0.397 nan 8.380 nan 0.000 0.424 116 M N -0.308 119.491 119.600 0.331 0.000 2.108 116 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 116 M C 1.492 177.977 176.300 0.309 0.000 1.066 116 M CA 1.566 57.081 55.300 0.359 0.000 1.107 116 M CB -0.156 32.574 32.600 0.218 0.000 1.356 116 M HN 0.038 nan 8.290 nan 0.000 0.406 117 F N 0.426 120.372 119.950 -0.008 0.000 2.186 117 F HA -0.126 4.401 4.527 0.000 0.000 0.299 117 F C 2.512 178.331 175.800 0.032 0.000 1.090 117 F CA 1.634 59.624 58.000 -0.016 0.000 1.307 117 F CB -1.238 37.732 39.000 -0.050 0.000 1.019 117 F HN 0.173 nan 8.300 nan 0.000 0.489 118 T N -1.102 113.592 114.554 0.233 0.000 2.759 118 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 118 T C 2.331 177.093 174.700 0.103 0.000 1.042 118 T CA 1.753 63.942 62.100 0.147 0.000 1.140 118 T CB -0.362 68.578 68.868 0.120 0.000 0.864 118 T HN 0.151 nan 8.240 nan 0.000 0.455 119 S N 0.776 116.529 115.700 0.089 0.000 2.325 119 S HA 0.127 4.597 4.470 -0.000 0.000 0.214 119 S C 2.079 176.699 174.600 0.034 0.000 1.031 119 S CA 0.663 58.880 58.200 0.028 0.000 0.972 119 S CB -0.302 62.860 63.200 -0.064 0.000 0.908 119 S HN 0.404 nan 8.310 nan 0.000 0.453 120 I N 1.726 122.289 120.570 -0.012 0.000 2.361 120 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 120 I C 1.568 177.834 176.117 0.249 0.000 1.133 120 I CA 1.093 62.420 61.300 0.045 0.000 1.413 120 I CB -0.211 37.716 38.000 -0.121 0.000 1.073 120 I HN 0.260 nan 8.210 nan 0.000 0.424 121 V N -3.039 116.946 119.914 0.120 0.000 3.166 121 V HA 0.482 4.602 4.120 -0.000 0.000 0.332 121 V C 1.510 177.659 176.094 0.093 0.000 1.434 121 V CA 0.211 62.608 62.300 0.161 0.000 1.121 121 V CB -0.320 31.353 31.823 -0.250 0.000 1.062 121 V HN 0.209 nan 8.190 nan 0.000 0.489 122 G N 1.895 110.772 108.800 0.128 0.000 2.453 122 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 122 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 122 G C 1.179 176.169 174.900 0.150 0.000 1.201 122 G CA 1.429 46.599 45.100 0.117 0.000 0.784 122 G HN 0.551 nan 8.290 nan 0.000 0.545 123 N N -0.445 118.372 118.700 0.196 0.000 2.360 123 N HA -0.002 4.738 4.740 -0.000 0.000 0.211 123 N C 2.275 178.006 175.510 0.369 0.000 1.147 123 N CA 0.886 54.088 53.050 0.253 0.000 0.866 123 N CB 0.288 38.930 38.487 0.258 0.000 1.206 123 N HN 0.280 nan 8.380 nan 0.000 0.478 124 V N -0.927 119.138 119.914 0.251 0.000 2.688 124 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 124 V C 1.634 177.803 176.094 0.124 0.000 1.084 124 V CA 1.356 63.684 62.300 0.046 0.000 1.103 124 V CB -1.213 30.406 31.823 -0.340 0.000 0.688 124 V HN -0.063 nan 8.190 nan 0.000 0.480 125 F N 2.352 122.355 119.950 0.089 0.000 2.604 125 F HA 0.309 4.836 4.527 0.000 0.000 0.298 125 F C 2.297 178.223 175.800 0.210 0.000 1.131 125 F CA 0.991 59.070 58.000 0.131 0.000 1.457 125 F CB -0.701 38.361 39.000 0.104 0.000 1.095 125 F HN 0.348 nan 8.300 nan 0.000 0.574 126 G N -1.678 107.339 108.800 0.362 0.000 3.126 126 G HA2 0.049 4.009 3.960 -0.000 0.000 0.224 126 G HA3 0.049 4.009 3.960 -0.000 0.000 0.224 126 G C 0.147 175.132 174.900 0.142 0.000 1.142 126 G CA -0.202 45.027 45.100 0.215 0.000 0.759 126 G HN 0.005 nan 8.290 nan 0.000 0.550 127 F N 1.467 121.427 119.950 0.016 0.000 2.578 127 F HA 0.208 4.735 4.527 -0.000 0.000 0.376 127 F C 1.756 177.550 175.800 -0.010 0.000 1.085 127 F CA 0.089 58.082 58.000 -0.013 0.000 1.260 127 F CB 1.132 40.099 39.000 -0.055 0.000 1.095 127 F HN -0.053 nan 8.300 nan 0.000 0.573 128 K N 2.640 123.058 120.400 0.029 0.000 2.147 128 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 128 K C 2.028 178.672 176.600 0.074 0.000 1.049 128 K CA 1.264 57.566 56.287 0.025 0.000 0.936 128 K CB -0.189 32.295 32.500 -0.026 0.000 0.722 128 K HN 0.723 nan 8.250 nan 0.000 0.446 129 A N 1.347 124.250 122.820 0.138 0.000 2.178 129 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 129 A C 0.808 178.432 177.584 0.066 0.000 1.157 129 A CA 0.810 52.914 52.037 0.112 0.000 0.689 129 A CB -0.596 18.498 19.000 0.157 0.000 0.787 129 A HN 0.276 nan 8.150 nan 0.000 0.465 130 L N -6.090 115.176 121.223 0.071 0.000 2.354 130 L HA 0.696 5.036 4.340 -0.000 0.000 0.269 130 L C 0.454 177.353 176.870 0.048 0.000 1.005 130 L CA -0.796 54.064 54.840 0.033 0.000 0.819 130 L CB 1.526 43.573 42.059 -0.020 0.000 1.311 130 L HN -0.022 nan 8.230 nan 0.000 0.423 131 R N 1.523 122.048 120.500 0.043 0.000 2.189 131 R HA 0.688 5.028 4.340 -0.000 0.000 0.203 131 R C 0.002 176.339 176.300 0.063 0.000 1.012 131 R CA 0.667 56.792 56.100 0.041 0.000 1.015 131 R CB 0.450 30.769 30.300 0.033 0.000 0.938 131 R HN 0.854 nan 8.270 nan 0.000 0.472 132 A N 0.755 123.636 122.820 0.101 0.000 2.605 132 A HA 0.607 4.927 4.320 -0.000 0.000 0.294 132 A C -2.087 175.588 177.584 0.152 0.000 1.062 132 A CA -0.631 51.547 52.037 0.235 0.000 0.682 132 A CB 1.689 20.799 19.000 0.184 0.000 1.278 132 A HN 0.040 nan 8.150 nan 0.000 0.410 133 L N 0.650 121.971 121.223 0.164 0.000 2.513 133 L HA 0.811 5.151 4.340 -0.000 0.000 0.261 133 L C -0.768 175.965 176.870 -0.230 0.000 0.945 133 L CA -0.094 54.607 54.840 -0.232 0.000 0.848 133 L CB 1.967 43.603 42.059 -0.705 0.000 1.334 133 L HN 0.868 nan 8.230 nan 0.000 0.407 134 R N 4.140 124.614 120.500 -0.043 0.000 2.533 134 R HA 0.560 4.900 4.340 -0.000 0.000 0.288 134 R C -1.891 174.477 176.300 0.114 0.000 1.039 134 R CA -0.875 55.294 56.100 0.115 0.000 0.909 134 R CB 1.706 32.057 30.300 0.085 0.000 1.195 134 R HN 0.675 nan 8.270 nan 0.000 0.438 135 L N 4.749 126.074 121.223 0.170 0.000 2.325 135 L HA 0.230 4.570 4.340 -0.000 0.000 0.284 135 L C 0.772 177.544 176.870 -0.163 0.000 1.089 135 L CA 0.552 55.313 54.840 -0.133 0.000 0.836 135 L CB 1.041 43.020 42.059 -0.133 0.000 1.184 135 L HN 0.716 nan 8.230 nan 0.000 0.444 136 E N 2.285 122.287 120.200 -0.329 0.000 2.140 136 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 136 E C -0.136 176.248 176.600 -0.361 0.000 0.973 136 E CA 0.601 56.766 56.400 -0.391 0.000 0.829 136 E CB 0.362 29.547 29.700 -0.859 0.000 0.781 136 E HN 0.697 nan 8.360 nan 0.000 0.466 137 D N -1.226 118.961 120.400 -0.355 0.000 2.622 137 D HA 0.418 5.058 4.640 -0.000 0.000 0.255 137 D C -1.497 174.849 176.300 0.076 0.000 1.246 137 D CA -0.497 53.459 54.000 -0.074 0.000 0.795 137 D CB 1.451 42.254 40.800 0.005 0.000 1.369 137 D HN -0.154 nan 8.370 nan 0.000 0.425 138 L N 1.243 122.536 121.223 0.117 0.000 2.436 138 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 138 L C -0.363 176.423 176.870 -0.141 0.000 0.974 138 L CA -0.892 53.919 54.840 -0.048 0.000 0.826 138 L CB 2.305 44.292 42.059 -0.120 0.000 1.291 138 L HN 0.180 nan 8.230 nan 0.000 0.406 139 R N 4.293 124.500 120.500 -0.489 0.000 2.204 139 R HA 0.375 4.715 4.340 -0.000 0.000 0.341 139 R C -0.958 175.136 176.300 -0.343 0.000 1.035 139 R CA -0.637 55.176 56.100 -0.478 0.000 0.887 139 R CB 0.447 30.270 30.300 -0.795 0.000 1.114 139 R HN 0.427 nan 8.270 nan 0.000 0.473 140 I N 7.896 128.267 120.570 -0.331 0.000 2.301 140 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 140 I C -1.888 174.083 176.117 -0.243 0.000 1.046 140 I CA -2.875 58.260 61.300 -0.276 0.000 1.282 140 I CB 0.932 38.718 38.000 -0.357 0.000 1.409 140 I HN 0.268 nan 8.210 nan 0.000 0.484 141 P HA 0.211 nan 4.420 nan 0.000 0.271 141 P C -2.282 175.009 177.300 -0.016 0.000 1.218 141 P CA -1.403 61.656 63.100 -0.069 0.000 0.780 141 P CB 0.571 32.257 31.700 -0.023 0.000 0.901 142 P HA -0.208 nan 4.420 nan 0.000 0.216 142 P C 1.540 178.885 177.300 0.074 0.000 1.150 142 P CA 2.307 65.425 63.100 0.029 0.000 0.843 142 P CB -0.450 31.274 31.700 0.039 0.000 0.787 143 A N -2.116 120.756 122.820 0.087 0.000 2.019 143 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 143 A C 2.165 179.868 177.584 0.198 0.000 1.164 143 A CA 1.435 53.543 52.037 0.118 0.000 0.644 143 A CB -1.607 17.455 19.000 0.104 0.000 0.805 143 A HN 0.178 nan 8.150 nan 0.000 0.449 144 Y N -0.337 119.999 120.300 0.060 0.000 2.389 144 Y HA 0.051 4.601 4.550 0.000 0.000 0.292 144 Y C 2.286 178.334 175.900 0.246 0.000 1.117 144 Y CA 0.774 58.947 58.100 0.122 0.000 1.195 144 Y CB -0.152 38.338 38.460 0.051 0.000 1.076 144 Y HN 0.039 nan 8.280 nan 0.000 0.548 145 V N 0.858 120.843 119.914 0.118 0.000 2.392 145 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 145 V C 2.192 178.392 176.094 0.178 0.000 1.059 145 V CA 2.011 64.364 62.300 0.088 0.000 1.051 145 V CB -0.513 31.350 31.823 0.067 0.000 0.658 145 V HN 0.234 nan 8.190 nan 0.000 0.455 146 K N 0.586 121.061 120.400 0.126 0.000 2.442 146 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 146 K C 2.041 178.674 176.600 0.054 0.000 1.042 146 K CA 1.534 57.877 56.287 0.094 0.000 0.958 146 K CB -0.758 31.786 32.500 0.073 0.000 0.766 146 K HN 0.755 nan 8.250 nan 0.000 0.474 147 T N -2.051 112.510 114.554 0.012 0.000 3.148 147 T HA 0.091 4.441 4.350 -0.000 0.000 0.253 147 T C 0.475 174.959 174.700 -0.360 0.000 1.134 147 T CA -0.166 61.824 62.100 -0.183 0.000 1.051 147 T CB -0.232 68.454 68.868 -0.302 0.000 0.959 147 T HN -0.165 nan 8.240 nan 0.000 0.525 148 F N 0.223 120.083 119.950 -0.150 0.000 2.422 148 F HA 0.557 5.084 4.527 -0.000 0.000 0.333 148 F C 1.297 177.052 175.800 -0.075 0.000 1.095 148 F CA -1.458 56.468 58.000 -0.124 0.000 1.038 148 F CB 1.594 40.507 39.000 -0.145 0.000 1.156 148 F HN -0.276 nan 8.300 nan 0.000 0.483 149 V N 1.906 121.875 119.914 0.090 0.000 2.427 149 V HA 0.064 4.184 4.120 -0.000 0.000 0.248 149 V C 1.299 177.415 176.094 0.037 0.000 1.051 149 V CA 1.524 63.844 62.300 0.033 0.000 1.048 149 V CB -1.209 30.614 31.823 -0.001 0.000 0.666 149 V HN 1.151 nan 8.190 nan 0.000 0.456 153 H N -1.037 118.008 119.070 -0.041 0.000 1.855 153 H HA 0.553 5.109 4.556 -0.000 0.000 0.178 153 H C 0.762 176.079 175.328 -0.018 0.000 0.923 153 H CA 0.607 56.642 56.048 -0.023 0.000 0.993 153 H CB 0.432 30.186 29.762 -0.015 0.000 1.078 153 H HN 0.337 nan 8.280 nan 0.000 0.349 154 G N 0.557 109.417 108.800 0.100 0.000 2.662 154 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 154 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 154 G C 0.623 175.568 174.900 0.075 0.000 1.271 154 G CA -0.220 44.907 45.100 0.045 0.000 0.816 154 G HN 0.241 nan 8.290 nan 0.000 0.608 155 I N 0.442 121.043 120.570 0.052 0.000 2.091 155 I HA -0.348 3.822 4.170 -0.000 0.000 0.240 155 I C 3.021 179.190 176.117 0.086 0.000 1.046 155 I CA 2.585 63.926 61.300 0.067 0.000 1.306 155 I CB -0.379 37.649 38.000 0.047 0.000 1.018 155 I HN 0.667 nan 8.210 nan 0.000 0.404 156 Q N 0.276 120.127 119.800 0.085 0.000 2.030 156 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 156 Q C 2.282 178.353 176.000 0.119 0.000 0.986 156 Q CA 1.666 57.534 55.803 0.109 0.000 0.843 156 Q CB -0.752 28.041 28.738 0.090 0.000 0.904 156 Q HN 0.390 nan 8.270 nan 0.000 0.420 157 V N 0.773 120.751 119.914 0.106 0.000 2.343 157 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 157 V C 2.228 178.368 176.094 0.077 0.000 1.051 157 V CA 2.071 64.437 62.300 0.110 0.000 1.036 157 V CB -0.612 31.301 31.823 0.151 0.000 0.654 157 V HN 0.468 nan 8.190 nan 0.000 0.451 158 E N 0.337 120.583 120.200 0.077 0.000 2.058 158 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 158 E C 2.467 179.085 176.600 0.030 0.000 0.997 158 E CA 1.552 57.979 56.400 0.046 0.000 0.801 158 E CB -0.103 29.659 29.700 0.103 0.000 0.746 158 E HN 0.506 nan 8.360 nan 0.000 0.450 159 R N 0.264 120.781 120.500 0.030 0.000 2.096 159 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 159 R C 2.010 178.216 176.300 -0.156 0.000 1.127 159 R CA 1.549 57.589 56.100 -0.100 0.000 0.968 159 R CB -0.148 30.135 30.300 -0.028 0.000 0.861 159 R HN 0.285 nan 8.270 nan 0.000 0.440 160 D N 0.371 120.815 120.400 0.072 0.000 2.178 160 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 160 D C 1.628 177.964 176.300 0.059 0.000 0.974 160 D CA 1.173 55.266 54.000 0.156 0.000 0.841 160 D CB 0.037 40.940 40.800 0.171 0.000 0.953 160 D HN 0.226 nan 8.370 nan 0.000 0.478 161 K N 0.111 120.519 120.400 0.013 0.000 2.116 161 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 161 K C 2.129 178.720 176.600 -0.015 0.000 1.052 161 K CA 0.406 56.690 56.287 -0.006 0.000 0.952 161 K CB 0.118 32.586 32.500 -0.053 0.000 0.729 161 K HN 0.172 nan 8.250 nan 0.000 0.446 162 L N 0.442 121.639 121.223 -0.043 0.000 2.418 162 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 162 L C 0.262 177.058 176.870 -0.124 0.000 1.125 162 L CA -0.058 54.747 54.840 -0.059 0.000 0.835 162 L CB -0.451 41.580 42.059 -0.046 0.000 0.953 162 L HN 0.275 nan 8.230 nan 0.000 0.454 163 N N 1.299 119.886 118.700 -0.189 0.000 2.758 163 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 163 N C -0.627 174.645 175.510 -0.398 0.000 1.076 163 N CA 0.773 53.697 53.050 -0.211 0.000 0.696 163 N CB -0.827 37.653 38.487 -0.012 0.000 0.979 163 N HN 0.334 nan 8.380 nan 0.000 0.550 164 K N 1.203 121.172 120.400 -0.719 0.000 2.413 164 K HA 0.476 4.796 4.320 -0.000 0.000 0.257 164 K C -1.117 175.050 176.600 -0.721 0.000 0.946 164 K CA -0.514 55.466 56.287 -0.513 0.000 0.823 164 K CB 1.199 33.533 32.500 -0.276 0.000 1.109 164 K HN 0.146 nan 8.250 nan 0.000 0.427 165 Y N -0.687 119.623 120.300 0.016 0.000 2.562 165 Y HA 0.449 4.999 4.550 -0.000 0.000 0.345 165 Y C 1.023 176.934 175.900 0.019 0.000 1.045 165 Y CA -0.762 57.350 58.100 0.021 0.000 1.028 165 Y CB 2.514 40.986 38.460 0.021 0.000 1.297 165 Y HN 0.739 nan 8.280 nan 0.000 0.463 166 G N 1.203 110.119 108.800 0.192 0.000 2.175 166 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 166 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 166 G C -0.203 174.745 174.900 0.080 0.000 0.982 166 G CA 0.184 45.354 45.100 0.115 0.000 0.641 166 G HN 0.917 nan 8.290 nan 0.000 0.527 167 R N -1.138 119.404 120.500 0.071 0.000 2.712 167 R HA 0.618 4.958 4.340 -0.000 0.000 0.272 167 R C 0.340 176.669 176.300 0.049 0.000 1.032 167 R CA -0.487 55.647 56.100 0.056 0.000 0.874 167 R CB 0.184 30.509 30.300 0.042 0.000 1.256 167 R HN 0.958 nan 8.270 nan 0.000 0.468 168 G N 1.294 110.127 108.800 0.054 0.000 2.594 168 G HA2 0.371 4.331 3.960 -0.000 0.000 0.243 168 G HA3 0.371 4.331 3.960 -0.000 0.000 0.243 168 G C -0.139 174.781 174.900 0.034 0.000 1.229 168 G CA -0.874 44.255 45.100 0.048 0.000 0.843 168 G HN 0.370 nan 8.290 nan 0.000 0.578 169 L N -0.132 121.111 121.223 0.033 0.000 2.399 169 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 169 L C 0.072 176.985 176.870 0.071 0.000 1.114 169 L CA -0.571 54.292 54.840 0.039 0.000 0.804 169 L CB 1.171 43.305 42.059 0.126 0.000 1.146 169 L HN 0.214 nan 8.230 nan 0.000 0.451 170 L N 1.247 122.500 121.223 0.051 0.000 2.333 170 L HA 0.657 4.997 4.340 -0.000 0.000 0.280 170 L C 0.269 177.221 176.870 0.136 0.000 1.004 170 L CA -0.288 54.615 54.840 0.107 0.000 0.820 170 L CB 1.733 43.829 42.059 0.062 0.000 1.247 170 L HN 0.696 nan 8.230 nan 0.000 0.416 171 G N 0.879 109.778 108.800 0.165 0.000 3.013 171 G HA2 0.659 4.619 3.960 -0.000 0.000 0.278 171 G HA3 0.659 4.619 3.960 -0.000 0.000 0.278 171 G C -1.730 173.202 174.900 0.055 0.000 1.353 171 G CA -0.542 44.624 45.100 0.110 0.000 1.043 171 G HN 0.690 nan 8.290 nan 0.000 0.523 172 C N -0.279 118.993 119.300 -0.045 0.000 3.178 172 C HA 0.613 5.073 4.460 -0.000 0.000 0.428 172 C C -0.357 174.589 174.990 -0.072 0.000 0.967 172 C CA -0.519 58.489 59.018 -0.017 0.000 1.205 172 C CB 0.464 28.221 27.740 0.028 0.000 1.584 172 C HN 0.822 nan 8.230 nan 0.000 0.591 173 T N 7.168 121.703 114.554 -0.031 0.000 2.780 173 T HA 0.401 4.751 4.350 -0.000 0.000 0.294 173 T C 0.606 175.303 174.700 -0.005 0.000 0.949 173 T CA -0.228 61.866 62.100 -0.011 0.000 1.074 173 T CB 0.312 69.207 68.868 0.045 0.000 0.910 173 T HN 0.580 nan 8.240 nan 0.000 0.501 174 I N 3.853 124.408 120.570 -0.025 0.000 2.754 174 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 174 I C 0.693 176.784 176.117 -0.042 0.000 1.166 174 I CA 0.215 61.437 61.300 -0.131 0.000 1.417 174 I CB 0.066 37.755 38.000 -0.518 0.000 1.382 174 I HN 0.474 nan 8.210 nan 0.000 0.588 175 K N 5.381 125.751 120.400 -0.049 0.000 2.512 175 K HA 0.522 4.842 4.320 -0.000 0.000 0.263 175 K C -2.500 174.101 176.600 0.001 0.000 0.966 175 K CA -1.519 54.775 56.287 0.011 0.000 0.851 175 K CB 1.709 34.229 32.500 0.032 0.000 1.395 175 K HN 0.300 nan 8.250 nan 0.000 0.440 176 P HA 0.127 nan 4.420 nan 0.000 0.270 176 P C 0.293 177.625 177.300 0.054 0.000 1.223 176 P CA -0.142 62.973 63.100 0.025 0.000 0.785 176 P CB 0.933 32.631 31.700 -0.003 0.000 0.923 177 K N 0.208 120.638 120.400 0.050 0.000 2.015 177 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 177 K C 0.841 177.503 176.600 0.103 0.000 1.052 177 K CA 1.379 57.715 56.287 0.082 0.000 0.937 177 K CB -0.363 32.166 32.500 0.049 0.000 0.719 177 K HN 0.410 nan 8.250 nan 0.000 0.446 178 L N -2.306 118.908 121.223 -0.015 0.000 2.309 178 L HA 0.433 4.773 4.340 -0.000 0.000 0.261 178 L C 0.813 177.375 176.870 -0.512 0.000 1.021 178 L CA -0.321 54.397 54.840 -0.204 0.000 0.823 178 L CB 2.171 44.140 42.059 -0.150 0.000 1.366 178 L HN 0.520 nan 8.230 nan 0.000 0.423 179 G N 0.766 108.802 108.800 -1.274 0.000 2.231 179 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 179 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 179 G C -0.185 174.521 174.900 -0.322 0.000 0.996 179 G CA -0.550 44.051 45.100 -0.832 0.000 0.645 179 G HN 0.303 nan 8.290 nan 0.000 0.498 180 L N 2.426 123.607 121.223 -0.071 0.000 2.375 180 L HA 0.576 4.915 4.340 -0.000 0.000 0.271 180 L C 1.457 178.516 176.870 0.315 0.000 1.107 180 L CA -0.123 54.818 54.840 0.168 0.000 0.806 180 L CB 1.488 43.722 42.059 0.292 0.000 1.146 180 L HN 0.448 nan 8.230 nan 0.000 0.447 181 S N 1.473 117.308 115.700 0.225 0.000 2.624 181 S HA 0.320 4.790 4.470 -0.000 0.000 0.263 181 S C 1.045 175.765 174.600 0.200 0.000 1.287 181 S CA -0.154 58.168 58.200 0.203 0.000 0.990 181 S CB 1.522 64.785 63.200 0.105 0.000 0.950 181 S HN 0.700 nan 8.310 nan 0.000 0.561 182 A N 1.298 124.220 122.820 0.170 0.000 1.883 182 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 182 A C 2.172 179.810 177.584 0.090 0.000 1.186 182 A CA 1.915 54.090 52.037 0.230 0.000 0.624 182 A CB -1.020 18.198 19.000 0.364 0.000 0.822 182 A HN 0.954 nan 8.150 nan 0.000 0.444 183 K N -0.618 119.589 120.400 -0.321 0.000 2.057 183 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 183 K C 1.678 178.108 176.600 -0.284 0.000 1.049 183 K CA 1.483 57.275 56.287 -0.826 0.000 0.931 183 K CB -0.180 31.756 32.500 -0.940 0.000 0.714 183 K HN 0.401 nan 8.250 nan 0.000 0.440 184 N N -0.083 118.562 118.700 -0.092 0.000 2.244 184 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 184 N C 1.500 177.040 175.510 0.051 0.000 1.016 184 N CA 0.940 53.984 53.050 -0.010 0.000 0.866 184 N CB -0.277 38.228 38.487 0.029 0.000 0.980 184 N HN 0.254 nan 8.380 nan 0.000 0.430 185 Y N 1.232 121.531 120.300 -0.001 0.000 2.114 185 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 185 Y C 2.462 178.365 175.900 0.005 0.000 1.143 185 Y CA 1.836 59.959 58.100 0.038 0.000 1.135 185 Y CB -0.680 37.834 38.460 0.090 0.000 0.980 185 Y HN 0.064 nan 8.280 nan 0.000 0.499 186 G N -0.586 108.310 108.800 0.159 0.000 2.432 186 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 186 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 186 G C 1.747 176.686 174.900 0.065 0.000 1.135 186 G CA 0.873 46.033 45.100 0.100 0.000 0.767 186 G HN 0.359 nan 8.290 nan 0.000 0.550 187 R N 0.522 121.037 120.500 0.024 0.000 2.066 187 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 187 R C 2.793 179.127 176.300 0.057 0.000 1.131 187 R CA 1.557 57.691 56.100 0.057 0.000 0.955 187 R CB -0.447 29.857 30.300 0.007 0.000 0.851 187 R HN 0.231 nan 8.270 nan 0.000 0.432 188 A N 0.389 123.198 122.820 -0.019 0.000 1.930 188 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 188 A C 2.267 179.813 177.584 -0.063 0.000 1.175 188 A CA 1.429 53.429 52.037 -0.062 0.000 0.627 188 A CB -0.435 18.485 19.000 -0.134 0.000 0.815 188 A HN 0.243 nan 8.150 nan 0.000 0.443 189 V N -1.101 118.780 119.914 -0.055 0.000 2.295 189 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 189 V C 2.384 178.496 176.094 0.030 0.000 1.049 189 V CA 2.133 64.420 62.300 -0.021 0.000 1.024 189 V CB -1.032 30.751 31.823 -0.067 0.000 0.648 189 V HN 0.757 nan 8.190 nan 0.000 0.447 190 Y N 1.530 121.813 120.300 -0.029 0.000 2.128 190 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 190 Y C 2.531 178.426 175.900 -0.009 0.000 1.154 190 Y CA 1.928 60.022 58.100 -0.011 0.000 1.149 190 Y CB -0.388 38.072 38.460 -0.000 0.000 0.976 190 Y HN 0.264 nan 8.280 nan 0.000 0.505 191 E N -0.391 119.573 120.200 -0.393 0.000 2.110 191 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 191 E C 2.478 178.913 176.600 -0.276 0.000 0.988 191 E CA 1.341 57.472 56.400 -0.447 0.000 0.804 191 E CB -0.863 28.719 29.700 -0.196 0.000 0.745 191 E HN 0.558 nan 8.360 nan 0.000 0.458 192 C N 0.550 119.754 119.300 -0.160 0.000 2.462 192 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 192 C C 2.873 177.801 174.990 -0.102 0.000 1.253 192 C CA 0.289 59.247 59.018 -0.100 0.000 1.713 192 C CB -1.100 26.610 27.740 -0.050 0.000 2.049 192 C HN 0.360 nan 8.230 nan 0.000 0.477 193 L N 1.275 122.445 121.223 -0.087 0.000 2.046 193 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 193 L C 2.886 179.703 176.870 -0.089 0.000 1.077 193 L CA 1.788 56.591 54.840 -0.062 0.000 0.747 193 L CB -0.756 41.301 42.059 -0.004 0.000 0.896 193 L HN 0.477 nan 8.230 nan 0.000 0.432 194 R N 0.540 120.941 120.500 -0.166 0.000 2.237 194 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 194 R C 1.804 178.031 176.300 -0.123 0.000 1.080 194 R CA 1.279 57.286 56.100 -0.155 0.000 0.995 194 R CB -0.599 29.504 30.300 -0.327 0.000 0.875 194 R HN 0.271 nan 8.270 nan 0.000 0.462 195 G N -0.704 108.017 108.800 -0.133 0.000 2.985 195 G HA2 0.269 4.229 3.960 -0.000 0.000 0.209 195 G HA3 0.269 4.229 3.960 -0.000 0.000 0.209 195 G C 0.869 175.723 174.900 -0.077 0.000 1.165 195 G CA 0.251 45.289 45.100 -0.102 0.000 0.776 195 G HN 0.570 nan 8.290 nan 0.000 0.541 196 G N -0.691 108.066 108.800 -0.072 0.000 2.367 196 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.181 196 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.181 196 G C 0.285 175.142 174.900 -0.072 0.000 1.000 196 G CA -0.378 44.685 45.100 -0.063 0.000 0.693 196 G HN 0.309 nan 8.290 nan 0.000 0.480 197 L N 1.661 122.841 121.223 -0.072 0.000 2.397 197 L HA 0.340 4.680 4.340 -0.000 0.000 0.271 197 L C 1.074 177.872 176.870 -0.121 0.000 1.148 197 L CA -0.570 54.230 54.840 -0.067 0.000 0.825 197 L CB 0.649 42.688 42.059 -0.034 0.000 1.117 197 L HN 0.030 nan 8.230 nan 0.000 0.456 198 D N 1.782 122.059 120.400 -0.204 0.000 2.162 198 D HA 0.030 4.670 4.640 -0.000 0.000 0.203 198 D C -0.025 175.938 176.300 -0.562 0.000 0.967 198 D CA 1.519 55.241 54.000 -0.464 0.000 0.840 198 D CB 0.299 40.670 40.800 -0.714 0.000 0.972 198 D HN 0.164 nan 8.370 nan 0.000 0.482 199 F N -0.344 119.584 119.950 -0.038 0.000 2.629 199 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 199 F C 0.602 176.269 175.800 -0.222 0.000 1.081 199 F CA -0.967 56.953 58.000 -0.133 0.000 0.954 199 F CB 1.680 40.561 39.000 -0.197 0.000 1.337 199 F HN -0.330 nan 8.300 nan 0.000 0.474 203 D N 0.970 121.506 120.400 0.227 0.000 2.368 203 D HA -0.013 4.627 4.640 -0.000 0.000 0.240 203 D C 1.500 177.801 176.300 0.002 0.000 1.169 203 D CA 0.020 54.087 54.000 0.111 0.000 0.906 203 D CB 1.057 41.932 40.800 0.125 0.000 1.187 203 D HN 0.407 nan 8.370 nan 0.000 0.435 204 E N 2.201 122.288 120.200 -0.188 0.000 2.171 204 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 204 E C 0.744 177.234 176.600 -0.182 0.000 0.997 204 E CA 1.258 57.421 56.400 -0.396 0.000 0.810 204 E CB -0.458 28.594 29.700 -1.081 0.000 0.738 204 E HN 0.502 nan 8.360 nan 0.000 0.467 205 N N 1.000 119.647 118.700 -0.088 0.000 2.336 205 N HA 0.003 4.743 4.740 -0.000 0.000 0.189 205 N C 0.006 175.547 175.510 0.052 0.000 1.113 205 N CA -0.056 52.982 53.050 -0.019 0.000 0.858 205 N CB 0.129 38.617 38.487 0.001 0.000 0.970 205 N HN -0.040 nan 8.380 nan 0.000 0.471 206 V N 1.869 121.827 119.914 0.074 0.000 2.372 206 V HA 0.195 4.315 4.120 -0.000 0.000 0.261 206 V C 0.279 176.417 176.094 0.072 0.000 1.055 206 V CA -0.248 62.118 62.300 0.109 0.000 0.930 206 V CB -0.272 31.625 31.823 0.122 0.000 1.031 206 V HN 0.304 nan 8.190 nan 0.000 0.479 207 N N 2.615 121.343 118.700 0.047 0.000 3.189 207 N HA 0.236 4.976 4.740 -0.000 0.000 0.204 207 N C -0.131 175.409 175.510 0.051 0.000 1.231 207 N CA -0.276 52.797 53.050 0.039 0.000 1.130 207 N CB 0.579 39.064 38.487 -0.004 0.000 1.393 207 N HN 0.499 nan 8.380 nan 0.000 0.540 208 S N 0.236 115.936 115.700 -0.000 0.000 2.720 208 S HA 0.432 4.902 4.470 -0.000 0.000 0.278 208 S C -1.807 172.712 174.600 -0.136 0.000 1.172 208 S CA -0.434 57.766 58.200 -0.000 0.000 1.019 208 S CB 1.154 64.462 63.200 0.180 0.000 1.049 208 S HN 0.245 nan 8.310 nan 0.000 0.483 209 Q N 3.339 122.932 119.800 -0.345 0.000 2.605 209 Q HA 0.501 4.841 4.340 -0.000 0.000 0.296 209 Q C -2.118 173.589 176.000 -0.488 0.000 1.056 209 Q CA -1.782 53.740 55.803 -0.467 0.000 0.778 209 Q CB 1.366 29.653 28.738 -0.752 0.000 1.497 209 Q HN 0.262 nan 8.270 nan 0.000 0.443 210 P HA -0.183 nan 4.420 nan 0.000 0.216 210 P C 0.572 177.801 177.300 -0.118 0.000 1.153 210 P CA 1.399 64.415 63.100 -0.140 0.000 0.858 210 P CB 0.047 31.742 31.700 -0.009 0.000 0.789 211 F N -2.520 117.444 119.950 0.022 0.000 2.604 211 F HA 0.266 4.793 4.527 -0.000 0.000 0.298 211 F C 0.922 176.740 175.800 0.030 0.000 1.131 211 F CA 0.158 58.175 58.000 0.028 0.000 1.457 211 F CB -0.632 38.389 39.000 0.035 0.000 1.095 211 F HN -0.168 nan 8.300 nan 0.000 0.574 212 M N 1.328 120.704 119.600 -0.373 0.000 2.387 212 M HA 0.312 4.792 4.480 -0.000 0.000 0.215 212 M C -1.457 174.698 176.300 -0.242 0.000 0.973 212 M CA -0.502 54.699 55.300 -0.164 0.000 0.924 212 M CB 0.898 33.515 32.600 0.027 0.000 2.471 212 M HN -0.204 nan 8.290 nan 0.000 0.445 213 R N 3.888 124.294 120.500 -0.155 0.000 2.441 213 R HA 0.218 4.558 4.340 -0.000 0.000 0.284 213 R C 1.140 177.349 176.300 -0.151 0.000 1.070 213 R CA -0.161 55.838 56.100 -0.167 0.000 1.047 213 R CB 0.515 30.685 30.300 -0.216 0.000 1.016 213 R HN 0.944 nan 8.270 nan 0.000 0.477 214 W N 4.767 125.959 121.300 -0.180 0.000 2.318 214 W HA -0.241 4.419 4.660 0.000 0.000 0.313 214 W C 1.149 177.476 176.519 -0.320 0.000 1.221 214 W CA 0.947 58.156 57.345 -0.226 0.000 1.266 214 W CB -0.550 28.695 29.460 -0.359 0.000 1.150 214 W HN 0.578 nan 8.180 nan 0.000 0.496 215 R N 1.008 120.636 120.500 -1.454 0.000 2.120 215 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 215 R C 1.914 177.932 176.300 -0.471 0.000 1.123 215 R CA 2.124 57.473 56.100 -1.253 0.000 0.975 215 R CB -0.392 29.014 30.300 -1.491 0.000 0.866 215 R HN 0.041 nan 8.270 nan 0.000 0.446 216 D N -0.217 119.976 120.400 -0.346 0.000 2.097 216 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 216 D C 1.855 178.175 176.300 0.033 0.000 0.989 216 D CA 1.050 54.953 54.000 -0.162 0.000 0.827 216 D CB -0.203 40.579 40.800 -0.029 0.000 0.966 216 D HN 0.252 nan 8.370 nan 0.000 0.456 217 R N -0.211 120.373 120.500 0.140 0.000 2.073 217 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 217 R C 2.294 178.802 176.300 0.347 0.000 1.134 217 R CA 1.058 57.322 56.100 0.273 0.000 0.952 217 R CB -0.350 30.075 30.300 0.208 0.000 0.850 217 R HN 0.025 nan 8.270 nan 0.000 0.433 218 F N 0.809 120.802 119.950 0.072 0.000 2.120 218 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 218 F C 2.157 177.969 175.800 0.020 0.000 1.095 218 F CA 0.972 59.030 58.000 0.097 0.000 1.249 218 F CB -0.871 38.239 39.000 0.184 0.000 0.995 218 F HN 0.100 nan 8.300 nan 0.000 0.480 219 L N -1.150 120.144 121.223 0.118 0.000 2.017 219 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 219 L C 2.230 179.058 176.870 -0.070 0.000 1.073 219 L CA 1.731 56.532 54.840 -0.065 0.000 0.745 219 L CB -1.080 40.807 42.059 -0.287 0.000 0.894 219 L HN -0.025 nan 8.230 nan 0.000 0.432 220 F N -1.553 118.432 119.950 0.058 0.000 2.234 220 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 220 F C 2.418 178.226 175.800 0.013 0.000 1.087 220 F CA 0.978 59.001 58.000 0.039 0.000 1.340 220 F CB -1.065 37.967 39.000 0.053 0.000 1.031 220 F HN -0.152 nan 8.300 nan 0.000 0.500 221 V N -0.206 119.809 119.914 0.167 0.000 2.427 221 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 221 V C 2.578 178.638 176.094 -0.055 0.000 1.051 221 V CA 1.624 63.916 62.300 -0.013 0.000 1.048 221 V CB -1.279 30.447 31.823 -0.162 0.000 0.666 221 V HN 0.338 nan 8.190 nan 0.000 0.456 222 A N -0.525 122.272 122.820 -0.038 0.000 1.902 222 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 222 A C 2.291 179.820 177.584 -0.092 0.000 1.181 222 A CA 2.047 54.000 52.037 -0.140 0.000 0.623 222 A CB -0.507 18.496 19.000 0.005 0.000 0.818 222 A HN 0.605 nan 8.150 nan 0.000 0.443 223 E N -0.250 119.989 120.200 0.064 0.000 2.077 223 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 223 E C 2.188 178.828 176.600 0.066 0.000 0.989 223 E CA 1.016 57.486 56.400 0.116 0.000 0.800 223 E CB -0.233 29.548 29.700 0.135 0.000 0.746 223 E HN 0.550 nan 8.360 nan 0.000 0.452 224 A N 1.000 123.852 122.820 0.052 0.000 1.902 224 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 224 A C 2.142 179.774 177.584 0.080 0.000 1.181 224 A CA 1.148 53.235 52.037 0.084 0.000 0.623 224 A CB -0.557 18.508 19.000 0.108 0.000 0.818 224 A HN 0.297 nan 8.150 nan 0.000 0.443 225 I N -1.729 118.813 120.570 -0.048 0.000 2.142 225 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 225 I C 2.335 178.428 176.117 -0.038 0.000 1.078 225 I CA 1.478 62.715 61.300 -0.106 0.000 1.343 225 I CB -0.437 37.374 38.000 -0.316 0.000 1.046 225 I HN 0.384 nan 8.210 nan 0.000 0.405 226 Y N 0.781 121.123 120.300 0.069 0.000 2.293 226 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 226 Y C 2.502 178.429 175.900 0.046 0.000 1.137 226 Y CA 0.996 59.126 58.100 0.051 0.000 1.202 226 Y CB -0.731 37.751 38.460 0.036 0.000 0.990 226 Y HN 0.135 nan 8.280 nan 0.000 0.537 227 K N 0.210 120.713 120.400 0.171 0.000 2.031 227 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 227 K C 2.326 179.037 176.600 0.185 0.000 1.049 227 K CA 1.072 57.411 56.287 0.087 0.000 0.939 227 K CB -0.231 32.189 32.500 -0.134 0.000 0.717 227 K HN 0.184 nan 8.250 nan 0.000 0.438 228 A N 1.180 124.162 122.820 0.271 0.000 1.933 228 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 228 A C 2.097 179.767 177.584 0.143 0.000 1.175 228 A CA 1.715 53.906 52.037 0.257 0.000 0.628 228 A CB -0.640 18.477 19.000 0.195 0.000 0.814 228 A HN 0.575 nan 8.150 nan 0.000 0.444 229 Q N -0.595 119.285 119.800 0.133 0.000 2.084 229 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 229 Q C 2.176 178.234 176.000 0.097 0.000 0.978 229 Q CA 1.593 57.460 55.803 0.107 0.000 0.844 229 Q CB -0.346 28.479 28.738 0.146 0.000 0.898 229 Q HN 0.599 nan 8.270 nan 0.000 0.426 230 A N 0.732 123.618 122.820 0.111 0.000 1.902 230 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 230 A C 1.898 179.525 177.584 0.072 0.000 1.181 230 A CA 1.635 53.720 52.037 0.080 0.000 0.623 230 A CB -0.662 18.382 19.000 0.073 0.000 0.818 230 A HN 0.623 nan 8.150 nan 0.000 0.443 231 E N -0.433 119.824 120.200 0.095 0.000 2.072 231 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 231 E C 2.046 178.684 176.600 0.063 0.000 0.985 231 E CA 1.822 58.277 56.400 0.092 0.000 0.801 231 E CB -0.080 29.710 29.700 0.150 0.000 0.750 231 E HN 0.740 nan 8.360 nan 0.000 0.452 232 T N -3.855 110.733 114.554 0.056 0.000 3.044 232 T HA 0.215 4.565 4.350 -0.000 0.000 0.255 232 T C 1.559 176.273 174.700 0.024 0.000 1.073 232 T CA 0.726 62.844 62.100 0.030 0.000 1.125 232 T CB 0.410 69.287 68.868 0.015 0.000 0.908 232 T HN 0.332 nan 8.240 nan 0.000 0.480 233 G N 1.226 110.044 108.800 0.031 0.000 2.143 233 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.249 233 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.249 233 G C -0.298 174.612 174.900 0.016 0.000 0.981 233 G CA 0.143 45.258 45.100 0.025 0.000 0.665 233 G HN 0.682 nan 8.290 nan 0.000 0.528 234 E N -0.304 119.901 120.200 0.009 0.000 2.212 234 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 234 E C 0.204 176.797 176.600 -0.012 0.000 0.902 234 E CA -1.097 55.296 56.400 -0.012 0.000 0.779 234 E CB 2.666 32.344 29.700 -0.036 0.000 1.172 234 E HN 0.071 nan 8.360 nan 0.000 0.409 235 V N 3.734 123.635 119.914 -0.022 0.000 2.617 235 V HA -0.031 4.089 4.120 -0.000 0.000 0.304 235 V C 0.321 176.385 176.094 -0.050 0.000 1.040 235 V CA 0.532 62.826 62.300 -0.010 0.000 1.149 235 V CB -0.030 31.785 31.823 -0.014 0.000 0.914 235 V HN 0.527 nan 8.190 nan 0.000 0.487 236 K N 2.886 123.284 120.400 -0.004 0.000 2.350 236 K HA 0.850 5.170 4.320 -0.000 0.000 0.241 236 K C 0.000 176.637 176.600 0.061 0.000 0.994 236 K CA -0.417 55.857 56.287 -0.023 0.000 0.839 236 K CB 2.414 34.918 32.500 0.008 0.000 1.244 236 K HN 0.864 nan 8.250 nan 0.000 0.443 237 G N -0.103 108.786 108.800 0.148 0.000 2.677 237 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 237 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 237 G C -2.082 173.030 174.900 0.354 0.000 1.435 237 G CA -0.439 44.853 45.100 0.319 0.000 0.826 237 G HN 0.639 nan 8.290 nan 0.000 0.491 238 H N -0.336 118.811 119.070 0.128 0.000 3.017 238 H HA 0.516 5.072 4.556 0.000 0.000 0.340 238 H C -1.255 174.089 175.328 0.028 0.000 1.014 238 H CA -0.806 55.240 56.048 -0.004 0.000 1.341 238 H CB 0.860 30.612 29.762 -0.016 0.000 1.739 238 H HN 0.413 nan 8.280 nan 0.000 0.506 239 Y N 5.485 125.531 120.300 -0.422 0.000 2.730 239 Y HA 0.122 4.672 4.550 -0.000 0.000 0.354 239 Y C 0.207 175.964 175.900 -0.238 0.000 1.139 239 Y CA -0.609 57.299 58.100 -0.320 0.000 1.516 239 Y CB -0.649 37.597 38.460 -0.356 0.000 1.204 239 Y HN 0.440 nan 8.280 nan 0.000 0.520 240 L N 4.278 125.493 121.223 -0.013 0.000 2.319 240 L HA 0.162 4.502 4.340 -0.000 0.000 0.280 240 L C 0.669 177.518 176.870 -0.036 0.000 1.099 240 L CA -0.282 54.444 54.840 -0.189 0.000 0.828 240 L CB 0.366 41.907 42.059 -0.863 0.000 1.150 240 L HN 0.554 nan 8.230 nan 0.000 0.442 241 N N 2.228 120.999 118.700 0.118 0.000 2.452 241 N HA 0.132 4.872 4.740 -0.000 0.000 0.266 241 N C 0.345 175.992 175.510 0.228 0.000 1.175 241 N CA 0.133 53.286 53.050 0.172 0.000 0.945 241 N CB 1.773 40.350 38.487 0.149 0.000 1.063 241 N HN 0.718 nan 8.380 nan 0.000 0.472 242 A N 2.616 125.524 122.820 0.147 0.000 2.348 242 A HA 0.106 4.426 4.320 -0.000 0.000 0.224 242 A C 0.660 178.262 177.584 0.031 0.000 1.227 242 A CA -0.056 52.010 52.037 0.048 0.000 0.885 242 A CB -0.131 18.867 19.000 -0.003 0.000 0.933 242 A HN 0.559 nan 8.150 nan 0.000 0.506 243 T N 1.987 116.621 114.554 0.133 0.000 2.871 243 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 243 T C 0.244 174.944 174.700 -0.000 0.000 0.998 243 T CA 0.949 63.130 62.100 0.135 0.000 1.162 243 T CB 0.542 69.422 68.868 0.020 0.000 0.947 243 T HN 0.666 nan 8.240 nan 0.000 0.536 244 A N 2.670 125.481 122.820 -0.014 0.000 2.567 244 A HA 0.825 5.145 4.320 -0.000 0.000 0.289 244 A C 1.342 178.897 177.584 -0.048 0.000 1.177 244 A CA -0.299 51.694 52.037 -0.072 0.000 0.694 244 A CB 0.674 19.584 19.000 -0.151 0.000 1.292 244 A HN 0.737 nan 8.150 nan 0.000 0.425 245 G N -0.827 107.939 108.800 -0.056 0.000 2.448 245 G HA2 0.336 4.296 3.960 -0.000 0.000 0.218 245 G HA3 0.336 4.296 3.960 -0.000 0.000 0.218 245 G C 0.686 175.563 174.900 -0.039 0.000 1.135 245 G CA 1.784 46.859 45.100 -0.041 0.000 0.784 245 G HN 1.581 nan 8.290 nan 0.000 0.543 246 T N -4.330 110.193 114.554 -0.053 0.000 2.883 246 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 246 T C 0.859 175.516 174.700 -0.072 0.000 1.117 246 T CA -0.258 61.811 62.100 -0.051 0.000 1.006 246 T CB 1.408 70.247 68.868 -0.048 0.000 1.191 246 T HN -0.083 nan 8.240 nan 0.000 0.508 247 C N 0.605 119.866 119.300 -0.066 0.000 2.435 247 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 247 C C 2.601 177.522 174.990 -0.115 0.000 1.321 247 C CA 0.693 59.657 59.018 -0.089 0.000 1.752 247 C CB -1.345 26.353 27.740 -0.069 0.000 1.959 247 C HN 0.998 nan 8.230 nan 0.000 0.500 248 E N 1.061 121.205 120.200 -0.093 0.000 2.077 248 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 248 E C 2.221 178.741 176.600 -0.133 0.000 0.989 248 E CA 1.028 57.370 56.400 -0.097 0.000 0.800 248 E CB -0.301 29.361 29.700 -0.064 0.000 0.746 248 E HN 0.525 nan 8.360 nan 0.000 0.452 249 E N 0.036 120.152 120.200 -0.140 0.000 2.106 249 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 249 E C 2.023 178.435 176.600 -0.313 0.000 0.984 249 E CA 0.695 56.971 56.400 -0.206 0.000 0.806 249 E CB -0.260 29.336 29.700 -0.173 0.000 0.750 249 E HN 0.330 nan 8.360 nan 0.000 0.458 250 M N -0.159 119.293 119.600 -0.247 0.000 2.080 250 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 250 M C 1.942 178.053 176.300 -0.315 0.000 1.068 250 M CA 1.412 56.553 55.300 -0.264 0.000 1.109 250 M CB 0.006 32.481 32.600 -0.208 0.000 1.342 250 M HN 0.021 nan 8.290 nan 0.000 0.405 251 M N 0.204 119.626 119.600 -0.297 0.000 2.175 251 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 251 M C 1.920 178.023 176.300 -0.328 0.000 1.063 251 M CA 1.690 56.772 55.300 -0.363 0.000 1.119 251 M CB -1.199 31.217 32.600 -0.307 0.000 1.377 251 M HN 0.277 nan 8.290 nan 0.000 0.415 252 K N -0.104 120.132 120.400 -0.273 0.000 2.103 252 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 252 K C 2.124 178.540 176.600 -0.306 0.000 1.048 252 K CA 1.327 57.493 56.287 -0.202 0.000 0.930 252 K CB -0.080 32.341 32.500 -0.131 0.000 0.716 252 K HN 0.337 nan 8.250 nan 0.000 0.444 253 R N -0.006 120.114 120.500 -0.633 0.000 2.090 253 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 253 R C 2.346 178.602 176.300 -0.072 0.000 1.110 253 R CA 1.066 56.717 56.100 -0.749 0.000 0.973 253 R CB -0.244 29.486 30.300 -0.950 0.000 0.869 253 R HN 0.152 nan 8.270 nan 0.000 0.440 254 A N 1.219 123.953 122.820 -0.144 0.000 1.930 254 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 254 A C 1.398 179.021 177.584 0.065 0.000 1.175 254 A CA 0.692 52.700 52.037 -0.047 0.000 0.627 254 A CB -0.341 18.475 19.000 -0.307 0.000 0.815 254 A HN 0.038 nan 8.150 nan 0.000 0.443 258 K N 0.515 121.050 120.400 0.226 0.000 2.026 258 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 258 K C 1.393 178.089 176.600 0.160 0.000 1.048 258 K CA 1.803 58.204 56.287 0.190 0.000 0.929 258 K CB -0.128 32.510 32.500 0.230 0.000 0.713 258 K HN 0.371 nan 8.250 nan 0.000 0.439 259 E N 0.801 121.101 120.200 0.168 0.000 2.204 259 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 259 E C 1.942 178.626 176.600 0.140 0.000 0.990 259 E CA 0.830 57.312 56.400 0.137 0.000 0.821 259 E CB -0.035 29.743 29.700 0.129 0.000 0.750 259 E HN 0.424 nan 8.360 nan 0.000 0.477 260 L N -0.488 120.839 121.223 0.174 0.000 2.558 260 L HA 0.115 4.455 4.340 -0.000 0.000 0.225 260 L C 1.378 178.391 176.870 0.239 0.000 1.128 260 L CA 0.418 55.375 54.840 0.196 0.000 0.868 260 L CB -0.153 42.028 42.059 0.203 0.000 1.006 260 L HN 0.194 nan 8.230 nan 0.000 0.454 261 G N 0.754 109.670 108.800 0.193 0.000 2.155 261 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 261 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 261 G C 0.447 175.489 174.900 0.235 0.000 0.983 261 G CA 0.359 45.579 45.100 0.200 0.000 0.676 261 G HN 0.272 nan 8.290 nan 0.000 0.528 262 V N -2.039 117.981 119.914 0.176 0.000 2.924 262 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 262 V C 0.192 176.340 176.094 0.088 0.000 1.073 262 V CA -0.726 61.628 62.300 0.090 0.000 1.098 262 V CB 1.092 32.918 31.823 0.006 0.000 1.000 262 V HN 0.107 nan 8.190 nan 0.000 0.484 263 P HA 0.205 nan 4.420 nan 0.000 0.224 263 P C 0.215 177.540 177.300 0.041 0.000 1.157 263 P CA 0.879 64.024 63.100 0.074 0.000 0.799 263 P CB 0.670 32.439 31.700 0.115 0.000 0.809 264 I N -0.481 120.117 120.570 0.046 0.000 2.841 264 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 264 I C -1.275 174.837 176.117 -0.008 0.000 1.304 264 I CA -1.660 59.632 61.300 -0.015 0.000 1.019 264 I CB 2.540 40.493 38.000 -0.077 0.000 1.282 264 I HN -0.235 nan 8.210 nan 0.000 0.432 265 I N 3.899 124.444 120.570 -0.041 0.000 3.239 265 I HA 0.673 4.843 4.170 -0.000 0.000 0.314 265 I C -1.037 175.065 176.117 -0.024 0.000 1.126 265 I CA -0.980 60.312 61.300 -0.013 0.000 0.973 265 I CB 2.245 40.259 38.000 0.024 0.000 1.252 265 I HN 0.717 nan 8.210 nan 0.000 0.463 266 M N 1.064 120.696 119.600 0.053 0.000 2.658 266 M HA 0.610 5.090 4.480 -0.000 0.000 0.295 266 M C -1.464 174.936 176.300 0.167 0.000 1.248 266 M CA -0.577 54.786 55.300 0.104 0.000 0.843 266 M CB 2.569 35.305 32.600 0.228 0.000 1.749 266 M HN 0.795 nan 8.290 nan 0.000 0.464 267 H N 0.183 119.268 119.070 0.026 0.000 3.029 267 H HA 0.294 4.850 4.556 -0.000 0.000 0.358 267 H C -1.831 173.524 175.328 0.046 0.000 1.129 267 H CA -0.584 55.472 56.048 0.014 0.000 1.230 267 H CB 2.083 31.837 29.762 -0.013 0.000 1.827 267 H HN 0.855 nan 8.280 nan 0.000 0.530 268 D N 5.483 125.612 120.400 -0.452 0.000 2.468 268 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 268 D C 1.075 177.045 176.300 -0.550 0.000 1.155 268 D CA -0.172 53.642 54.000 -0.310 0.000 0.924 268 D CB 0.073 40.725 40.800 -0.246 0.000 1.029 268 D HN 0.545 nan 8.370 nan 0.000 0.515 269 Y N 1.208 121.212 120.300 -0.493 0.000 2.333 269 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 269 Y C 1.264 176.866 175.900 -0.496 0.000 1.144 269 Y CA 1.042 58.880 58.100 -0.438 0.000 1.228 269 Y CB -0.449 37.841 38.460 -0.282 0.000 0.985 269 Y HN 0.252 nan 8.280 nan 0.000 0.542 270 L N 0.264 120.954 121.223 -0.889 0.000 2.202 270 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 270 L C 2.584 179.192 176.870 -0.437 0.000 1.083 270 L CA 1.403 55.752 54.840 -0.819 0.000 0.790 270 L CB -0.739 40.871 42.059 -0.748 0.000 0.942 270 L HN 0.405 nan 8.230 nan 0.000 0.452 271 T N -3.496 110.860 114.554 -0.329 0.000 2.978 271 T HA 0.005 4.355 4.350 -0.000 0.000 0.262 271 T C 1.843 176.431 174.700 -0.187 0.000 1.063 271 T CA 0.817 62.789 62.100 -0.214 0.000 1.140 271 T CB -0.367 68.401 68.868 -0.167 0.000 0.886 271 T HN 0.315 nan 8.240 nan 0.000 0.470 272 G N 1.270 109.924 108.800 -0.243 0.000 2.411 272 G HA2 0.457 4.417 3.960 -0.000 0.000 0.213 272 G HA3 0.457 4.417 3.960 -0.000 0.000 0.213 272 G C 0.820 175.685 174.900 -0.058 0.000 1.166 272 G CA 0.180 45.214 45.100 -0.110 0.000 0.802 272 G HN 1.203 nan 8.290 nan 0.000 0.533 273 G N -1.826 106.881 108.800 -0.155 0.000 2.576 273 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 273 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 273 G C 0.088 174.943 174.900 -0.076 0.000 1.242 273 G CA -0.232 44.778 45.100 -0.150 0.000 0.819 273 G HN 0.060 nan 8.290 nan 0.000 0.655 274 F N 0.721 120.671 119.950 0.000 0.000 2.171 274 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 274 F C 3.102 178.921 175.800 0.032 0.000 1.090 274 F CA 2.333 60.343 58.000 0.017 0.000 1.293 274 F CB -0.552 38.403 39.000 -0.074 0.000 1.013 274 F HN 0.558 nan 8.300 nan 0.000 0.486 275 T N -0.209 114.465 114.554 0.200 0.000 2.708 275 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 275 T C 2.317 177.063 174.700 0.076 0.000 1.037 275 T CA 1.439 63.609 62.100 0.117 0.000 1.146 275 T CB -0.706 68.210 68.868 0.079 0.000 0.865 275 T HN 0.283 nan 8.240 nan 0.000 0.435 276 A N 1.680 124.539 122.820 0.065 0.000 1.898 276 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 276 A C 2.164 179.724 177.584 -0.040 0.000 1.181 276 A CA 2.020 54.062 52.037 0.007 0.000 0.620 276 A CB -0.930 18.092 19.000 0.036 0.000 0.819 276 A HN 0.522 nan 8.150 nan 0.000 0.442 277 N N -0.557 118.199 118.700 0.093 0.000 2.084 277 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 277 N C 1.684 177.219 175.510 0.043 0.000 1.030 277 N CA 2.319 55.423 53.050 0.089 0.000 0.849 277 N CB -0.339 38.311 38.487 0.272 0.000 1.012 277 N HN 0.402 nan 8.380 nan 0.000 0.423 278 T N -0.970 113.640 114.554 0.095 0.000 2.746 278 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 278 T C 2.012 176.729 174.700 0.028 0.000 1.039 278 T CA 1.444 63.590 62.100 0.076 0.000 1.142 278 T CB -0.470 68.458 68.868 0.100 0.000 0.866 278 T HN 0.171 nan 8.240 nan 0.000 0.444 279 S N 1.194 116.898 115.700 0.007 0.000 2.368 279 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 279 S C 1.928 176.525 174.600 -0.006 0.000 1.030 279 S CA 0.741 58.937 58.200 -0.005 0.000 0.999 279 S CB -0.471 62.712 63.200 -0.028 0.000 0.844 279 S HN 0.257 nan 8.310 nan 0.000 0.459 280 L N 1.765 122.946 121.223 -0.069 0.000 2.056 280 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 280 L C 2.328 179.207 176.870 0.016 0.000 1.078 280 L CA 1.754 56.550 54.840 -0.073 0.000 0.749 280 L CB -1.010 40.897 42.059 -0.254 0.000 0.901 280 L HN 0.244 nan 8.230 nan 0.000 0.433 281 A N -0.352 122.463 122.820 -0.008 0.000 1.902 281 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 281 A C 2.269 179.850 177.584 -0.006 0.000 1.181 281 A CA 2.059 54.091 52.037 -0.009 0.000 0.623 281 A CB -0.839 18.151 19.000 -0.016 0.000 0.818 281 A HN 0.498 nan 8.150 nan 0.000 0.443 282 I N -2.127 118.451 120.570 0.013 0.000 2.315 282 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 282 I C 2.442 178.571 176.117 0.019 0.000 1.117 282 I CA 1.605 62.907 61.300 0.003 0.000 1.404 282 I CB -0.365 37.643 38.000 0.013 0.000 1.071 282 I HN 0.539 nan 8.210 nan 0.000 0.419 283 Y N 0.982 121.254 120.300 -0.046 0.000 2.181 283 Y HA -0.312 4.238 4.550 -0.000 0.000 0.288 283 Y C 2.702 178.590 175.900 -0.020 0.000 1.146 283 Y CA 1.554 59.634 58.100 -0.033 0.000 1.164 283 Y CB -0.420 38.016 38.460 -0.039 0.000 0.982 283 Y HN 0.179 nan 8.280 nan 0.000 0.515 284 C N 0.175 119.512 119.300 0.062 0.000 2.425 284 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 284 C C 2.743 177.698 174.990 -0.059 0.000 1.280 284 C CA 1.393 60.425 59.018 0.023 0.000 1.744 284 C CB -1.229 26.558 27.740 0.078 0.000 1.989 284 C HN 0.572 nan 8.230 nan 0.000 0.491 285 R N 1.834 122.252 120.500 -0.136 0.000 2.066 285 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 285 R C 1.420 177.631 176.300 -0.148 0.000 1.131 285 R CA 1.936 57.905 56.100 -0.218 0.000 0.955 285 R CB -0.791 29.396 30.300 -0.188 0.000 0.851 285 R HN 0.419 nan 8.270 nan 0.000 0.432 286 D N -0.282 120.020 120.400 -0.164 0.000 2.363 286 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 286 D C 0.269 176.445 176.300 -0.207 0.000 0.994 286 D CA 0.637 54.538 54.000 -0.164 0.000 0.890 286 D CB 0.077 40.782 40.800 -0.160 0.000 0.906 286 D HN 0.335 nan 8.370 nan 0.000 0.530 287 N N -0.658 117.887 118.700 -0.258 0.000 2.160 287 N HA 0.104 4.844 4.740 -0.000 0.000 0.226 287 N C 0.938 176.409 175.510 -0.065 0.000 1.256 287 N CA 0.322 53.231 53.050 -0.235 0.000 0.890 287 N CB 1.876 40.055 38.487 -0.513 0.000 1.116 287 N HN 0.070 nan 8.380 nan 0.000 0.517 288 G N 1.633 110.456 108.800 0.037 0.000 2.179 288 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 288 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 288 G C -0.124 174.825 174.900 0.081 0.000 1.010 288 G CA 0.147 45.334 45.100 0.146 0.000 0.736 288 G HN 0.248 nan 8.290 nan 0.000 0.513 289 L N -0.013 121.288 121.223 0.131 0.000 2.307 289 L HA 0.556 4.896 4.340 -0.000 0.000 0.282 289 L C 1.106 178.035 176.870 0.098 0.000 1.051 289 L CA -1.013 53.874 54.840 0.078 0.000 0.804 289 L CB 1.267 43.387 42.059 0.102 0.000 1.197 289 L HN 0.060 nan 8.230 nan 0.000 0.431 290 L N 3.697 124.884 121.223 -0.059 0.000 2.417 290 L HA 0.242 4.582 4.340 -0.000 0.000 0.268 290 L C -0.434 176.361 176.870 -0.125 0.000 1.158 290 L CA -0.304 54.473 54.840 -0.106 0.000 0.819 290 L CB 1.119 43.052 42.059 -0.211 0.000 1.112 290 L HN 0.383 nan 8.230 nan 0.000 0.458 291 L N 3.102 124.232 121.223 -0.156 0.000 2.342 291 L HA 0.343 4.683 4.340 -0.000 0.000 0.276 291 L C -0.561 176.112 176.870 -0.328 0.000 0.997 291 L CA -0.259 54.474 54.840 -0.179 0.000 0.838 291 L CB 1.032 43.043 42.059 -0.080 0.000 1.224 291 L HN 0.455 nan 8.230 nan 0.000 0.416 292 H N 5.459 124.217 119.070 -0.520 0.000 2.562 292 H HA 0.548 5.104 4.556 -0.000 0.000 0.314 292 H C -0.864 174.325 175.328 -0.231 0.000 1.079 292 H CA -0.444 55.246 56.048 -0.596 0.000 1.349 292 H CB 0.730 29.825 29.762 -1.111 0.000 1.432 292 H HN 0.504 nan 8.280 nan 0.000 0.479 293 I N 5.896 126.075 120.570 -0.652 0.000 2.339 293 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 293 I C 0.126 176.012 176.117 -0.384 0.000 0.994 293 I CA -0.422 60.648 61.300 -0.384 0.000 1.191 293 I CB 0.831 38.607 38.000 -0.372 0.000 1.343 293 I HN 0.727 nan 8.210 nan 0.000 0.458 294 H N 7.522 126.456 119.070 -0.226 0.000 2.473 294 H HA 0.315 4.871 4.556 -0.000 0.000 0.327 294 H C 0.353 175.621 175.328 -0.101 0.000 1.105 294 H CA -0.457 55.426 56.048 -0.275 0.000 1.280 294 H CB 1.418 31.078 29.762 -0.169 0.000 1.450 294 H HN 0.578 nan 8.280 nan 0.000 0.492 295 R N 3.123 123.429 120.500 -0.323 0.000 2.568 295 R HA 0.406 4.746 4.340 -0.000 0.000 0.288 295 R C 0.178 176.531 176.300 0.089 0.000 1.077 295 R CA -0.411 55.705 56.100 0.027 0.000 1.102 295 R CB -0.097 30.167 30.300 -0.059 0.000 1.278 295 R HN 0.373 nan 8.270 nan 0.000 0.560 296 A N 1.727 124.708 122.820 0.269 0.000 2.598 296 A HA 0.039 4.359 4.320 -0.000 0.000 0.239 296 A C 0.988 178.580 177.584 0.013 0.000 1.032 296 A CA 1.036 53.186 52.037 0.189 0.000 0.760 296 A CB -0.220 18.831 19.000 0.086 0.000 0.946 296 A HN 0.901 nan 8.150 nan 0.000 0.512 297 M N 0.694 120.283 119.600 -0.019 0.000 3.007 297 M HA -0.311 4.169 4.480 -0.000 0.000 0.210 297 M C 0.899 177.139 176.300 -0.101 0.000 0.585 297 M CA 2.151 57.398 55.300 -0.087 0.000 0.804 297 M CB -2.183 30.352 32.600 -0.109 0.000 2.870 297 M HN 1.281 nan 8.290 nan 0.000 0.297 298 H N -0.302 118.711 119.070 -0.094 0.000 2.387 298 H HA 0.255 4.811 4.556 -0.000 0.000 0.299 298 H C 1.773 177.077 175.328 -0.040 0.000 1.099 298 H CA 2.089 58.109 56.048 -0.046 0.000 1.315 298 H CB -0.599 29.175 29.762 0.020 0.000 1.380 298 H HN 0.532 nan 8.280 nan 0.000 0.513 299 A N 1.058 123.354 122.820 -0.874 0.000 2.121 299 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 299 A C 2.463 179.905 177.584 -0.237 0.000 1.154 299 A CA 1.132 52.831 52.037 -0.563 0.000 0.679 299 A CB -0.708 17.951 19.000 -0.567 0.000 0.795 299 A HN 0.371 nan 8.150 nan 0.000 0.458 300 V N -0.298 119.507 119.914 -0.182 0.000 2.626 300 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 300 V C 2.151 178.217 176.094 -0.047 0.000 1.067 300 V CA 1.969 64.212 62.300 -0.095 0.000 1.081 300 V CB -0.467 31.308 31.823 -0.079 0.000 0.686 300 V HN 0.613 nan 8.190 nan 0.000 0.468 301 I N 0.507 121.050 120.570 -0.043 0.000 3.172 301 I HA 0.013 4.183 4.170 -0.000 0.000 0.278 301 I C 1.616 177.744 176.117 0.018 0.000 1.174 301 I CA 0.911 62.210 61.300 -0.001 0.000 1.445 301 I CB -0.103 37.903 38.000 0.011 0.000 1.175 301 I HN 0.423 nan 8.210 nan 0.000 0.447 302 D N -0.170 120.237 120.400 0.011 0.000 2.402 302 D HA -0.029 4.611 4.640 -0.000 0.000 0.216 302 D C 1.795 178.081 176.300 -0.022 0.000 1.128 302 D CA -0.016 53.991 54.000 0.013 0.000 0.833 302 D CB 0.114 40.955 40.800 0.070 0.000 0.971 302 D HN -0.063 nan 8.370 nan 0.000 0.503 303 R N 0.311 120.794 120.500 -0.030 0.000 2.062 303 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 303 R C 0.469 176.783 176.300 0.022 0.000 1.125 303 R CA 1.121 57.206 56.100 -0.025 0.000 0.966 303 R CB -0.229 30.039 30.300 -0.054 0.000 0.861 303 R HN 0.069 nan 8.270 nan 0.000 0.433 304 Q N 0.574 120.402 119.800 0.046 0.000 2.293 304 Q HA 0.061 4.401 4.340 -0.000 0.000 0.251 304 Q C 0.453 176.515 176.000 0.103 0.000 0.930 304 Q CA 0.129 55.977 55.803 0.075 0.000 0.893 304 Q CB 1.205 29.996 28.738 0.088 0.000 1.215 304 Q HN 0.242 nan 8.270 nan 0.000 0.425 305 R N 2.490 123.052 120.500 0.103 0.000 2.148 305 R HA -0.118 4.222 4.340 -0.000 0.000 0.223 305 R C 1.267 177.636 176.300 0.115 0.000 1.088 305 R CA 1.503 57.673 56.100 0.117 0.000 0.985 305 R CB 0.273 30.634 30.300 0.101 0.000 0.880 305 R HN 0.661 nan 8.270 nan 0.000 0.451 306 N N -1.050 117.721 118.700 0.118 0.000 2.415 306 N HA -0.109 4.631 4.740 -0.000 0.000 0.176 306 N C -0.257 175.373 175.510 0.199 0.000 1.042 306 N CA 0.694 53.821 53.050 0.128 0.000 0.902 306 N CB 0.069 38.620 38.487 0.107 0.000 0.986 306 N HN 0.280 nan 8.380 nan 0.000 0.447 307 H N -1.483 117.648 119.070 0.103 0.000 2.996 307 H HA 0.571 5.127 4.556 -0.000 0.000 0.368 307 H C 0.174 175.607 175.328 0.176 0.000 1.185 307 H CA 0.445 56.585 56.048 0.153 0.000 1.160 307 H CB 1.636 31.478 29.762 0.132 0.000 1.820 307 H HN 0.328 nan 8.280 nan 0.000 0.547 308 G N 2.095 110.825 108.800 -0.115 0.000 2.341 308 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.196 308 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.196 308 G C -1.469 173.459 174.900 0.046 0.000 1.231 308 G CA -0.300 44.795 45.100 -0.009 0.000 1.155 308 G HN 0.671 nan 8.290 nan 0.000 0.529 309 I N 0.912 121.491 120.570 0.015 0.000 2.534 309 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 309 I C 0.137 176.302 176.117 0.080 0.000 1.077 309 I CA -0.881 60.433 61.300 0.023 0.000 1.051 309 I CB 2.011 39.979 38.000 -0.053 0.000 1.234 309 I HN 0.702 nan 8.210 nan 0.000 0.425 310 H N 4.848 123.940 119.070 0.036 0.000 2.790 310 H HA 0.008 4.564 4.556 -0.000 0.000 0.358 310 H C 0.426 175.820 175.328 0.110 0.000 1.103 310 H CA 0.649 56.755 56.048 0.096 0.000 1.426 310 H CB 1.074 30.886 29.762 0.083 0.000 1.424 310 H HN 0.645 nan 8.280 nan 0.000 0.599 311 F N 5.096 124.856 119.950 -0.316 0.000 2.202 311 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 311 F C 2.598 178.367 175.800 -0.052 0.000 1.082 311 F CA 1.759 59.648 58.000 -0.186 0.000 1.313 311 F CB -0.119 38.621 39.000 -0.433 0.000 1.024 311 F HN 0.690 nan 8.300 nan 0.000 0.495 312 R N -0.351 120.269 120.500 0.200 0.000 2.127 312 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 312 R C 1.794 178.065 176.300 -0.048 0.000 1.134 312 R CA 1.981 58.115 56.100 0.057 0.000 0.975 312 R CB -1.459 29.025 30.300 0.308 0.000 0.865 312 R HN 0.294 nan 8.270 nan 0.000 0.447 313 V N 1.802 121.727 119.914 0.017 0.000 2.453 313 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 313 V C 2.431 178.563 176.094 0.063 0.000 1.048 313 V CA 1.407 63.726 62.300 0.033 0.000 1.049 313 V CB -0.353 31.474 31.823 0.008 0.000 0.672 313 V HN 0.284 nan 8.190 nan 0.000 0.457 314 L N 0.091 121.301 121.223 -0.022 0.000 2.201 314 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 314 L C 2.631 179.413 176.870 -0.147 0.000 1.105 314 L CA 1.326 56.206 54.840 0.067 0.000 0.775 314 L CB -0.727 41.369 42.059 0.061 0.000 0.913 314 L HN 0.365 nan 8.230 nan 0.000 0.440 315 A N 0.143 122.617 122.820 -0.576 0.000 1.898 315 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 315 A C 2.342 179.811 177.584 -0.192 0.000 1.183 315 A CA 1.103 52.819 52.037 -0.536 0.000 0.622 315 A CB -0.198 18.379 19.000 -0.705 0.000 0.824 315 A HN 0.246 nan 8.150 nan 0.000 0.444 316 K N -0.094 120.287 120.400 -0.032 0.000 2.057 316 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 316 K C 2.301 178.950 176.600 0.082 0.000 1.049 316 K CA 1.131 57.528 56.287 0.182 0.000 0.931 316 K CB -0.332 32.317 32.500 0.249 0.000 0.714 316 K HN 0.428 nan 8.250 nan 0.000 0.440 317 A N 1.971 124.819 122.820 0.046 0.000 1.902 317 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 317 A C 2.064 179.631 177.584 -0.028 0.000 1.181 317 A CA 1.101 53.105 52.037 -0.055 0.000 0.623 317 A CB -0.565 18.392 19.000 -0.073 0.000 0.818 317 A HN 0.249 nan 8.150 nan 0.000 0.443 318 L N -0.336 120.891 121.223 0.007 0.000 2.056 318 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 318 L C 2.451 179.188 176.870 -0.223 0.000 1.078 318 L CA 2.318 57.047 54.840 -0.185 0.000 0.749 318 L CB -0.889 40.784 42.059 -0.643 0.000 0.901 318 L HN 0.547 nan 8.230 nan 0.000 0.433 319 R N -0.504 119.843 120.500 -0.254 0.000 2.105 319 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 319 R C 2.310 178.447 176.300 -0.272 0.000 1.135 319 R CA 1.892 57.788 56.100 -0.339 0.000 0.967 319 R CB -0.117 29.821 30.300 -0.602 0.000 0.861 319 R HN 0.376 nan 8.270 nan 0.000 0.442 320 M N -0.953 118.501 119.600 -0.242 0.000 2.123 320 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 320 M C 2.501 178.701 176.300 -0.166 0.000 1.069 320 M CA 1.709 56.786 55.300 -0.373 0.000 1.133 320 M CB -0.202 31.923 32.600 -0.791 0.000 1.356 320 M HN 0.131 nan 8.290 nan 0.000 0.415 321 S N -0.305 115.348 115.700 -0.078 0.000 2.382 321 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 321 S C 0.822 175.447 174.600 0.041 0.000 1.027 321 S CA 1.194 59.444 58.200 0.083 0.000 0.991 321 S CB -0.367 62.969 63.200 0.226 0.000 0.823 321 S HN 0.674 nan 8.310 nan 0.000 0.469 322 G N -1.466 107.306 108.800 -0.046 0.000 3.326 322 G HA2 0.411 4.371 3.960 -0.000 0.000 0.681 322 G HA3 0.411 4.371 3.960 -0.000 0.000 0.681 322 G C -0.305 174.526 174.900 -0.115 0.000 1.255 322 G CA -0.478 44.577 45.100 -0.075 0.000 0.976 322 G HN 1.035 nan 8.290 nan 0.000 0.563 323 G N 0.826 109.538 108.800 -0.148 0.000 2.717 323 G HA2 0.585 4.545 3.960 -0.000 0.000 0.300 323 G HA3 0.585 4.545 3.960 -0.000 0.000 0.300 323 G C -0.076 174.738 174.900 -0.143 0.000 1.424 323 G CA 0.221 45.219 45.100 -0.170 0.000 1.033 323 G HN 0.341 nan 8.290 nan 0.000 0.577 324 D N 0.041 120.364 120.400 -0.127 0.000 2.213 324 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 324 D C 0.516 176.856 176.300 0.067 0.000 0.961 324 D CA 1.154 55.121 54.000 -0.054 0.000 0.853 324 D CB 0.306 41.057 40.800 -0.081 0.000 0.967 324 D HN 0.602 nan 8.370 nan 0.000 0.496 325 H N -1.060 117.879 119.070 -0.218 0.000 2.797 325 H HA 0.561 5.117 4.556 0.000 0.000 0.372 325 H C -1.157 173.974 175.328 -0.328 0.000 1.168 325 H CA -1.099 54.804 56.048 -0.242 0.000 1.163 325 H CB 2.711 32.332 29.762 -0.235 0.000 1.778 325 H HN -0.149 nan 8.280 nan 0.000 0.551 326 L N 1.657 122.806 121.223 -0.123 0.000 2.614 326 L HA 0.178 4.518 4.340 -0.000 0.000 0.264 326 L C -1.038 175.816 176.870 -0.027 0.000 0.940 326 L CA -0.285 54.474 54.840 -0.135 0.000 0.903 326 L CB 1.325 43.300 42.059 -0.140 0.000 1.306 326 L HN 0.730 nan 8.230 nan 0.000 0.410 327 H N 2.668 121.606 119.070 -0.219 0.000 2.928 327 H HA 0.192 4.748 4.556 -0.000 0.000 0.338 327 H C 0.334 175.549 175.328 -0.188 0.000 1.047 327 H CA 0.792 56.709 56.048 -0.219 0.000 1.435 327 H CB 0.978 30.543 29.762 -0.328 0.000 1.428 327 H HN 0.756 nan 8.280 nan 0.000 0.590 328 S N 1.734 117.408 115.700 -0.043 0.000 2.666 328 S HA 0.314 4.784 4.470 -0.000 0.000 0.239 328 S C 0.930 175.625 174.600 0.158 0.000 1.031 328 S CA 0.028 58.319 58.200 0.151 0.000 1.015 328 S CB 1.026 64.431 63.200 0.342 0.000 0.981 328 S HN 1.100 nan 8.310 nan 0.000 0.547 329 G N 1.295 110.076 108.800 -0.032 0.000 2.756 329 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.678 329 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.678 329 G C 0.256 175.203 174.900 0.079 0.000 1.349 329 G CA 0.176 45.284 45.100 0.013 0.000 0.847 329 G HN 1.038 nan 8.290 nan 0.000 0.548 330 T N -3.380 111.207 114.554 0.055 0.000 2.975 330 T HA 0.471 4.821 4.350 -0.000 0.000 0.257 330 T C 1.771 176.538 174.700 0.110 0.000 1.003 330 T CA 1.337 63.489 62.100 0.087 0.000 0.932 330 T CB 0.478 69.284 68.868 -0.103 0.000 1.087 330 T HN 2.301 nan 8.240 nan 0.000 0.512 331 V N 0.768 120.720 119.914 0.062 0.000 0.473 331 V HA -0.331 3.789 4.120 -0.000 0.000 0.092 331 V C 2.018 178.117 176.094 0.009 0.000 2.433 331 V CA 2.008 64.325 62.300 0.028 0.000 3.661 331 V CB -1.909 29.909 31.823 -0.008 0.000 0.941 331 V HN 0.756 nan 8.190 nan 0.000 0.987 332 V N -0.914 118.977 119.914 -0.039 0.000 3.647 332 V HA 0.672 4.792 4.120 -0.000 0.000 0.279 332 V C 1.230 177.230 176.094 -0.157 0.000 1.314 332 V CA 1.255 63.508 62.300 -0.078 0.000 1.125 332 V CB -0.113 31.633 31.823 -0.129 0.000 0.907 332 V HN 0.911 nan 8.190 nan 0.000 0.434 333 G N 1.388 110.076 108.800 -0.188 0.000 2.509 333 G HA2 0.269 4.229 3.960 -0.000 0.000 0.269 333 G HA3 0.269 4.229 3.960 -0.000 0.000 0.269 333 G C 0.755 175.415 174.900 -0.401 0.000 1.416 333 G CA 0.025 44.973 45.100 -0.255 0.000 1.052 333 G HN 0.501 nan 8.290 nan 0.000 0.542 334 K N -1.268 118.635 120.400 -0.828 0.000 2.288 334 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 334 K C 0.258 176.604 176.600 -0.424 0.000 1.048 334 K CA 0.467 56.131 56.287 -1.038 0.000 0.956 334 K CB -0.256 31.646 32.500 -0.996 0.000 0.746 334 K HN 0.165 nan 8.250 nan 0.000 0.461 335 L N 1.930 122.991 121.223 -0.270 0.000 2.334 335 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 335 L C 0.090 176.912 176.870 -0.081 0.000 1.036 335 L CA -0.882 53.866 54.840 -0.154 0.000 0.807 335 L CB 1.649 43.640 42.059 -0.113 0.000 1.231 335 L HN 0.114 nan 8.230 nan 0.000 0.438 336 E N 0.852 121.023 120.200 -0.050 0.000 2.398 336 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 336 E C -0.229 176.394 176.600 0.037 0.000 1.046 336 E CA 0.125 56.528 56.400 0.005 0.000 0.908 336 E CB 0.677 30.381 29.700 0.006 0.000 0.963 336 E HN 0.753 nan 8.360 nan 0.000 0.431 337 G N 4.082 112.923 108.800 0.069 0.000 2.902 337 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.293 337 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.293 337 G C -0.930 174.021 174.900 0.084 0.000 3.296 337 G CA -0.717 44.447 45.100 0.107 0.000 0.614 337 G HN 0.478 nan 8.290 nan 0.000 0.354 338 E N 1.911 122.170 120.200 0.099 0.000 2.414 338 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 338 E C 1.490 178.093 176.600 0.005 0.000 1.000 338 E CA -0.368 56.069 56.400 0.063 0.000 0.914 338 E CB 0.893 30.647 29.700 0.090 0.000 0.948 338 E HN 0.578 nan 8.360 nan 0.000 0.444 339 R N 3.498 123.983 120.500 -0.025 0.000 2.097 339 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 339 R C 1.511 177.740 176.300 -0.118 0.000 1.135 339 R CA 1.746 57.794 56.100 -0.085 0.000 0.934 339 R CB 0.037 30.296 30.300 -0.070 0.000 0.846 339 R HN 0.507 nan 8.270 nan 0.000 0.431 340 E N 0.117 120.273 120.200 -0.073 0.000 2.077 340 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 340 E C 2.130 178.673 176.600 -0.096 0.000 0.989 340 E CA 1.184 57.538 56.400 -0.077 0.000 0.800 340 E CB -0.409 29.267 29.700 -0.041 0.000 0.746 340 E HN 0.222 nan 8.360 nan 0.000 0.452 341 V N 1.391 121.276 119.914 -0.049 0.000 2.343 341 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 341 V C 2.358 178.258 176.094 -0.324 0.000 1.051 341 V CA 2.181 64.478 62.300 -0.004 0.000 1.036 341 V CB -0.819 31.138 31.823 0.223 0.000 0.654 341 V HN 0.297 nan 8.190 nan 0.000 0.451 342 T N 0.343 114.600 114.554 -0.495 0.000 2.708 342 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 342 T C 1.889 176.094 174.700 -0.826 0.000 1.037 342 T CA 1.494 62.942 62.100 -1.088 0.000 1.146 342 T CB -0.301 68.309 68.868 -0.430 0.000 0.865 342 T HN 0.293 nan 8.240 nan 0.000 0.435 343 L N 0.668 121.633 121.223 -0.430 0.000 2.083 343 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 343 L C 2.979 179.730 176.870 -0.198 0.000 1.083 343 L CA 1.337 56.008 54.840 -0.281 0.000 0.752 343 L CB -1.027 40.912 42.059 -0.199 0.000 0.899 343 L HN 0.368 nan 8.230 nan 0.000 0.433 344 G N 1.017 109.701 108.800 -0.193 0.000 2.433 344 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 344 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 344 G C 1.262 176.199 174.900 0.061 0.000 1.186 344 G CA 0.977 46.045 45.100 -0.053 0.000 0.779 344 G HN 0.481 nan 8.290 nan 0.000 0.543 345 F N 0.529 120.567 119.950 0.146 0.000 2.661 345 F HA 0.298 4.825 4.527 -0.000 0.000 0.298 345 F C 2.041 177.935 175.800 0.157 0.000 1.137 345 F CA -0.302 57.799 58.000 0.169 0.000 1.454 345 F CB -0.782 38.363 39.000 0.241 0.000 1.103 345 F HN -0.004 nan 8.300 nan 0.000 0.577 346 V N 1.064 121.121 119.914 0.239 0.000 2.379 346 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 346 V C 2.054 178.249 176.094 0.169 0.000 1.044 346 V CA 2.144 64.596 62.300 0.254 0.000 1.036 346 V CB -0.580 31.335 31.823 0.153 0.000 0.664 346 V HN 0.202 nan 8.190 nan 0.000 0.453 347 D N 0.140 120.613 120.400 0.121 0.000 2.117 347 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 347 D C 2.116 178.511 176.300 0.158 0.000 0.982 347 D CA 1.108 55.176 54.000 0.113 0.000 0.828 347 D CB -0.239 40.614 40.800 0.087 0.000 0.967 347 D HN 0.313 nan 8.370 nan 0.000 0.464 348 L N 0.521 121.873 121.223 0.215 0.000 2.191 348 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 348 L C 2.449 179.433 176.870 0.189 0.000 1.103 348 L CA 0.930 55.958 54.840 0.313 0.000 0.769 348 L CB -0.391 41.867 42.059 0.331 0.000 0.908 348 L HN 0.166 nan 8.230 nan 0.000 0.438 349 M N -2.207 117.438 119.600 0.076 0.000 2.501 349 M HA 0.016 4.496 4.480 -0.000 0.000 0.261 349 M C 2.038 178.230 176.300 -0.180 0.000 1.129 349 M CA 1.146 56.375 55.300 -0.118 0.000 1.126 349 M CB 0.031 32.613 32.600 -0.030 0.000 1.359 349 M HN -0.035 nan 8.290 nan 0.000 0.471 350 R N 0.786 121.253 120.500 -0.055 0.000 2.123 350 R HA 0.185 4.525 4.340 -0.000 0.000 0.209 350 R C -0.059 176.223 176.300 -0.031 0.000 1.078 350 R CA 0.272 56.346 56.100 -0.042 0.000 1.028 350 R CB 0.153 30.471 30.300 0.030 0.000 0.939 350 R HN 0.389 nan 8.270 nan 0.000 0.463 351 D N 0.308 120.729 120.400 0.034 0.000 2.383 351 D HA -0.015 4.625 4.640 -0.000 0.000 0.248 351 D C 0.344 176.746 176.300 0.170 0.000 1.170 351 D CA 0.078 54.140 54.000 0.103 0.000 0.977 351 D CB 0.864 41.753 40.800 0.148 0.000 1.120 351 D HN -0.065 nan 8.370 nan 0.000 0.481 352 D N -1.610 118.925 120.400 0.224 0.000 2.277 352 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 352 D C -0.680 175.876 176.300 0.428 0.000 0.970 352 D CA 0.449 54.635 54.000 0.310 0.000 0.874 352 D CB 0.285 41.214 40.800 0.216 0.000 0.982 352 D HN 0.297 nan 8.370 nan 0.000 0.504 353 Y N 0.039 120.456 120.300 0.196 0.000 2.361 353 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 353 Y C -1.630 174.346 175.900 0.128 0.000 1.044 353 Y CA -1.003 57.179 58.100 0.137 0.000 1.085 353 Y CB 1.675 40.186 38.460 0.084 0.000 1.194 353 Y HN -0.324 nan 8.280 nan 0.000 0.438 354 V N 5.580 125.363 119.914 -0.218 0.000 2.443 354 V HA 0.309 4.429 4.120 -0.000 0.000 0.293 354 V C -0.353 175.598 176.094 -0.238 0.000 1.021 354 V CA -0.943 61.296 62.300 -0.103 0.000 0.848 354 V CB 1.471 33.314 31.823 0.034 0.000 0.998 354 V HN 0.699 nan 8.190 nan 0.000 0.424 355 E N 3.235 123.367 120.200 -0.113 0.000 2.398 355 E HA 0.168 4.518 4.350 -0.000 0.000 0.263 355 E C 0.261 176.835 176.600 -0.043 0.000 1.046 355 E CA -0.061 56.296 56.400 -0.072 0.000 0.908 355 E CB 0.594 30.315 29.700 0.035 0.000 0.963 355 E HN 0.595 nan 8.360 nan 0.000 0.431 356 K N 2.406 122.788 120.400 -0.031 0.000 2.489 356 K HA -0.051 4.269 4.320 -0.000 0.000 0.278 356 K C -0.885 175.692 176.600 -0.039 0.000 1.000 356 K CA 0.385 56.657 56.287 -0.025 0.000 1.012 356 K CB 0.347 32.837 32.500 -0.017 0.000 0.903 356 K HN 0.373 nan 8.250 nan 0.000 0.485 357 D N 3.815 124.179 120.400 -0.060 0.000 2.445 357 D HA 0.152 4.792 4.640 -0.000 0.000 0.236 357 D C 0.267 176.498 176.300 -0.115 0.000 1.315 357 D CA -0.475 53.484 54.000 -0.069 0.000 0.924 357 D CB 0.555 41.331 40.800 -0.039 0.000 1.447 357 D HN 0.509 nan 8.370 nan 0.000 0.532 358 R N 0.687 121.082 120.500 -0.174 0.000 2.200 358 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 358 R C 1.775 177.970 176.300 -0.175 0.000 1.127 358 R CA 1.169 57.109 56.100 -0.267 0.000 0.989 358 R CB -0.621 29.496 30.300 -0.306 0.000 0.869 358 R HN 0.494 nan 8.270 nan 0.000 0.459 359 S N 0.048 115.682 115.700 -0.110 0.000 2.507 359 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 359 S C 1.454 176.017 174.600 -0.061 0.000 0.988 359 S CA 0.574 58.730 58.200 -0.075 0.000 0.944 359 S CB 0.036 63.203 63.200 -0.055 0.000 0.762 359 S HN 0.265 nan 8.310 nan 0.000 0.526 360 R N -0.091 120.369 120.500 -0.066 0.000 2.596 360 R HA 0.316 4.656 4.340 -0.000 0.000 0.369 360 R C 1.120 177.401 176.300 -0.031 0.000 1.042 360 R CA 0.289 56.361 56.100 -0.046 0.000 1.120 360 R CB 0.517 30.791 30.300 -0.043 0.000 1.353 360 R HN 0.491 nan 8.270 nan 0.000 0.564 361 G N 1.711 110.474 108.800 -0.062 0.000 2.148 361 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 361 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 361 G C 0.190 175.129 174.900 0.065 0.000 0.981 361 G CA -0.056 45.032 45.100 -0.020 0.000 0.670 361 G HN 0.294 nan 8.290 nan 0.000 0.528 362 I N 1.077 121.642 120.570 -0.008 0.000 2.278 362 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 362 I C 1.329 177.431 176.117 -0.024 0.000 1.121 362 I CA -0.823 60.507 61.300 0.050 0.000 1.267 362 I CB 0.264 38.280 38.000 0.026 0.000 1.447 362 I HN 0.063 nan 8.210 nan 0.000 0.509 363 Y N 5.140 125.333 120.300 -0.178 0.000 2.457 363 Y HA 0.104 4.654 4.550 -0.000 0.000 0.292 363 Y C 0.333 175.890 175.900 -0.571 0.000 1.125 363 Y CA 0.632 58.493 58.100 -0.397 0.000 1.254 363 Y CB -0.086 38.014 38.460 -0.601 0.000 1.012 363 Y HN 0.304 nan 8.280 nan 0.000 0.555 364 F N -1.875 118.174 119.950 0.166 0.000 2.588 364 F HA 0.382 4.909 4.527 -0.000 0.000 0.310 364 F C 0.229 176.012 175.800 -0.029 0.000 1.082 364 F CA -1.731 56.312 58.000 0.072 0.000 0.929 364 F CB 1.048 40.084 39.000 0.060 0.000 1.254 364 F HN -0.514 nan 8.300 nan 0.000 0.455 365 T N 1.807 116.439 114.554 0.130 0.000 2.870 365 T HA 0.251 4.601 4.350 -0.000 0.000 0.300 365 T C -0.474 174.127 174.700 -0.164 0.000 0.989 365 T CA -0.025 62.025 62.100 -0.083 0.000 1.139 365 T CB 0.577 69.382 68.868 -0.106 0.000 0.920 365 T HN 0.431 nan 8.240 nan 0.000 0.537 366 Q N 2.833 122.450 119.800 -0.306 0.000 2.333 366 Q HA 0.338 4.678 4.340 -0.000 0.000 0.268 366 Q C -1.378 174.322 176.000 -0.499 0.000 1.007 366 Q CA -0.661 54.907 55.803 -0.392 0.000 0.810 366 Q CB 1.245 29.771 28.738 -0.352 0.000 1.264 366 Q HN 0.469 nan 8.270 nan 0.000 0.452 367 D N 3.982 124.143 120.400 -0.397 0.000 2.381 367 D HA 0.249 4.889 4.640 -0.000 0.000 0.235 367 D C -1.084 175.097 176.300 -0.197 0.000 1.068 367 D CA -0.242 53.697 54.000 -0.102 0.000 0.832 367 D CB 0.423 41.291 40.800 0.114 0.000 1.101 367 D HN 0.481 nan 8.370 nan 0.000 0.515 371 M N 3.551 123.233 119.600 0.135 0.000 2.239 371 M HA 0.258 4.738 4.480 -0.000 0.000 0.348 371 M C -2.642 173.642 176.300 -0.026 0.000 1.239 371 M CA -1.022 54.318 55.300 0.066 0.000 1.114 371 M CB 0.293 32.962 32.600 0.116 0.000 1.641 371 M HN -0.163 nan 8.290 nan 0.000 0.453 372 P HA 0.065 nan 4.420 nan 0.000 0.266 372 P C -0.543 176.665 177.300 -0.153 0.000 1.193 372 P CA 0.067 63.125 63.100 -0.070 0.000 0.770 372 P CB 0.328 31.997 31.700 -0.053 0.000 0.836 373 G N 1.413 110.142 108.800 -0.117 0.000 2.476 373 G HA2 0.418 4.378 3.960 -0.000 0.000 0.269 373 G HA3 0.418 4.378 3.960 -0.000 0.000 0.269 373 G C -0.731 174.091 174.900 -0.131 0.000 1.195 373 G CA -0.390 44.614 45.100 -0.160 0.000 0.843 373 G HN 0.361 nan 8.290 nan 0.000 0.545 374 V N 2.866 122.683 119.914 -0.163 0.000 2.427 374 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 374 V C 0.425 176.483 176.094 -0.060 0.000 1.034 374 V CA -0.735 61.495 62.300 -0.116 0.000 0.893 374 V CB 1.457 33.176 31.823 -0.173 0.000 0.982 374 V HN 0.803 nan 8.190 nan 0.000 0.452 375 M N 9.881 129.465 119.600 -0.027 0.000 2.251 375 M HA 0.290 4.770 4.480 -0.000 0.000 0.346 375 M C -2.303 173.928 176.300 -0.116 0.000 1.499 375 M CA -1.443 53.818 55.300 -0.066 0.000 1.128 375 M CB 0.555 33.090 32.600 -0.108 0.000 1.809 375 M HN 0.359 nan 8.290 nan 0.000 0.464 376 P HA 0.131 nan 4.420 nan 0.000 0.276 376 P C -1.279 175.861 177.300 -0.268 0.000 1.230 376 P CA -0.272 62.771 63.100 -0.096 0.000 0.776 376 P CB 0.773 32.494 31.700 0.034 0.000 0.888 377 V N 3.166 122.898 119.914 -0.303 0.000 2.350 377 V HA 0.446 4.566 4.120 -0.000 0.000 0.285 377 V C 0.519 176.296 176.094 -0.529 0.000 1.014 377 V CA -0.817 61.222 62.300 -0.434 0.000 0.831 377 V CB 1.102 32.661 31.823 -0.440 0.000 1.000 377 V HN 0.681 nan 8.190 nan 0.000 0.433 378 A N 3.954 126.401 122.820 -0.621 0.000 2.269 378 A HA 0.777 5.097 4.320 -0.000 0.000 0.302 378 A C 0.152 177.456 177.584 -0.467 0.000 1.266 378 A CA -0.091 51.596 52.037 -0.584 0.000 0.894 378 A CB 0.759 19.277 19.000 -0.804 0.000 1.147 378 A HN 0.822 nan 8.150 nan 0.000 0.537 379 S N 1.717 117.200 115.700 -0.362 0.000 2.541 379 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 379 S C -0.486 173.993 174.600 -0.200 0.000 1.133 379 S CA 0.366 58.381 58.200 -0.309 0.000 0.876 379 S CB 1.425 64.474 63.200 -0.252 0.000 1.105 379 S HN 2.546 nan 8.310 nan 0.000 0.470 380 G N 1.551 110.224 108.800 -0.212 0.000 2.949 380 G HA2 0.443 4.403 3.960 -0.000 0.000 0.658 380 G HA3 0.443 4.403 3.960 -0.000 0.000 0.658 380 G C 0.809 175.563 174.900 -0.244 0.000 1.194 380 G CA 0.232 45.225 45.100 -0.178 0.000 1.204 380 G HN 2.124 nan 8.290 nan 0.000 0.524 381 G N 0.403 109.086 108.800 -0.196 0.000 2.249 381 G HA2 0.015 3.975 3.960 -0.000 0.000 0.273 381 G HA3 0.015 3.975 3.960 -0.000 0.000 0.273 381 G C 0.556 175.454 174.900 -0.004 0.000 1.036 381 G CA 1.070 46.078 45.100 -0.154 0.000 0.824 381 G HN 2.284 nan 8.290 nan 0.000 0.504 382 I N -2.460 118.060 120.570 -0.084 0.000 2.648 382 I HA 0.963 5.133 4.170 -0.000 0.000 0.304 382 I C 0.113 176.380 176.117 0.250 0.000 1.009 382 I CA -1.520 59.786 61.300 0.010 0.000 1.114 382 I CB 1.902 39.751 38.000 -0.252 0.000 1.293 382 I HN 0.298 nan 8.210 nan 0.000 0.449 383 H N 1.694 121.087 119.070 0.539 0.000 2.959 383 H HA 0.490 5.046 4.556 -0.000 0.000 0.296 383 H C 0.761 176.218 175.328 0.214 0.000 1.421 383 H CA -0.419 55.746 56.048 0.195 0.000 1.206 383 H CB 0.525 30.130 29.762 -0.263 0.000 1.891 383 H HN 0.377 nan 8.280 nan 0.000 0.573 384 V N -2.823 117.219 119.914 0.213 0.000 2.370 384 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 384 V C 1.354 177.454 176.094 0.010 0.000 1.068 384 V CA 1.985 64.266 62.300 -0.032 0.000 1.061 384 V CB -1.295 30.392 31.823 -0.228 0.000 0.656 384 V HN 0.794 nan 8.190 nan 0.000 0.455 385 W N 0.292 121.749 121.300 0.261 0.000 2.525 385 W HA 0.060 4.720 4.660 0.000 0.000 0.259 385 W C 2.437 178.956 176.519 0.000 0.000 1.253 385 W CA 1.232 58.636 57.345 0.098 0.000 1.262 385 W CB -0.566 28.970 29.460 0.127 0.000 1.122 385 W HN 0.402 nan 8.180 nan 0.000 0.607 386 H N -1.412 117.799 119.070 0.235 0.000 2.544 386 H HA -0.033 4.523 4.556 -0.000 0.000 0.269 386 H C 2.059 177.484 175.328 0.160 0.000 0.970 386 H CA 0.637 56.763 56.048 0.129 0.000 1.219 386 H CB 0.027 29.797 29.762 0.013 0.000 1.421 386 H HN -0.049 nan 8.280 nan 0.000 0.555 387 M N 1.397 121.158 119.600 0.268 0.000 2.089 387 M HA -0.118 4.362 4.480 -0.000 0.000 0.257 387 M C -1.040 175.361 176.300 0.170 0.000 1.071 387 M CA 1.755 57.178 55.300 0.204 0.000 1.096 387 M CB -0.687 31.966 32.600 0.088 0.000 1.330 387 M HN 0.094 nan 8.290 nan 0.000 0.403 388 P HA -0.128 nan 4.420 nan 0.000 0.215 388 P C 1.152 178.527 177.300 0.125 0.000 1.157 388 P CA 2.392 65.567 63.100 0.125 0.000 0.874 388 P CB -0.327 31.449 31.700 0.127 0.000 0.790 389 A N -0.971 121.937 122.820 0.146 0.000 1.933 389 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 389 A C 2.222 179.876 177.584 0.115 0.000 1.175 389 A CA 1.389 53.496 52.037 0.117 0.000 0.628 389 A CB -1.626 17.454 19.000 0.134 0.000 0.814 389 A HN 0.100 nan 8.150 nan 0.000 0.444 390 L N -0.665 120.667 121.223 0.182 0.000 2.027 390 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 390 L C 2.511 179.545 176.870 0.274 0.000 1.074 390 L CA 1.079 56.082 54.840 0.271 0.000 0.745 390 L CB -0.597 41.623 42.059 0.269 0.000 0.898 390 L HN 0.235 nan 8.230 nan 0.000 0.433 391 V N -0.267 119.761 119.914 0.191 0.000 2.407 391 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 391 V C 2.526 178.685 176.094 0.107 0.000 1.055 391 V CA 1.798 64.190 62.300 0.154 0.000 1.049 391 V CB -0.497 31.397 31.823 0.117 0.000 0.662 391 V HN 0.496 nan 8.190 nan 0.000 0.455 392 E N 0.080 120.324 120.200 0.073 0.000 2.106 392 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 392 E C 2.195 178.773 176.600 -0.036 0.000 0.984 392 E CA 1.381 57.796 56.400 0.026 0.000 0.806 392 E CB -0.029 29.685 29.700 0.023 0.000 0.750 392 E HN 0.617 nan 8.360 nan 0.000 0.458 393 I N -0.293 120.218 120.570 -0.098 0.000 2.233 393 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 393 I C 1.876 177.730 176.117 -0.439 0.000 1.093 393 I CA 1.000 62.098 61.300 -0.337 0.000 1.380 393 I CB -0.182 37.472 38.000 -0.576 0.000 1.067 393 I HN 0.050 nan 8.210 nan 0.000 0.413 394 F N 0.523 120.474 119.950 0.002 0.000 2.530 394 F HA 0.324 4.851 4.527 0.000 0.000 0.292 394 F C 1.569 177.377 175.800 0.013 0.000 1.109 394 F CA 0.608 58.610 58.000 0.002 0.000 1.450 394 F CB -0.669 38.329 39.000 -0.003 0.000 1.114 394 F HN 0.154 nan 8.300 nan 0.000 0.560 395 G N 0.667 109.569 108.800 0.171 0.000 2.693 395 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 395 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 395 G C 0.122 175.098 174.900 0.127 0.000 1.354 395 G CA -0.019 45.151 45.100 0.118 0.000 0.873 395 G HN 0.122 nan 8.290 nan 0.000 0.562 396 D N 0.391 120.849 120.400 0.096 0.000 2.144 396 D HA 0.039 4.679 4.640 -0.000 0.000 0.200 396 D C 0.980 177.327 176.300 0.077 0.000 0.978 396 D CA 1.287 55.338 54.000 0.085 0.000 0.833 396 D CB -0.139 40.709 40.800 0.080 0.000 0.961 396 D HN 0.395 nan 8.370 nan 0.000 0.470 397 D N 0.925 121.373 120.400 0.080 0.000 2.600 397 D HA 0.442 5.082 4.640 -0.000 0.000 0.226 397 D C -0.226 176.099 176.300 0.041 0.000 1.119 397 D CA 0.189 54.226 54.000 0.061 0.000 1.051 397 D CB 0.055 40.894 40.800 0.065 0.000 1.106 397 D HN 0.050 nan 8.370 nan 0.000 0.491 398 A N 0.283 123.103 122.820 -0.001 0.000 2.586 398 A HA 0.502 4.822 4.320 -0.000 0.000 0.291 398 A C -1.331 176.181 177.584 -0.120 0.000 1.062 398 A CA -0.784 51.196 52.037 -0.095 0.000 0.666 398 A CB 1.406 20.339 19.000 -0.112 0.000 1.281 398 A HN 0.378 nan 8.150 nan 0.000 0.421 399 C N 1.881 121.054 119.300 -0.211 0.000 2.319 399 C HA 0.759 5.219 4.460 -0.000 0.000 0.323 399 C C -0.845 174.029 174.990 -0.194 0.000 1.277 399 C CA -0.583 58.355 59.018 -0.134 0.000 1.517 399 C CB -1.038 26.614 27.740 -0.146 0.000 2.206 399 C HN 0.667 nan 8.230 nan 0.000 0.486 400 L N 6.679 127.846 121.223 -0.094 0.000 2.272 400 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 400 L C -0.069 176.716 176.870 -0.143 0.000 1.032 400 L CA -0.114 54.628 54.840 -0.164 0.000 0.810 400 L CB 1.064 43.154 42.059 0.053 0.000 1.205 400 L HN 0.637 nan 8.230 nan 0.000 0.422 401 Q N 3.533 123.091 119.800 -0.404 0.000 2.316 401 Q HA 0.552 4.892 4.340 -0.000 0.000 0.264 401 Q C -1.502 174.155 176.000 -0.571 0.000 0.987 401 Q CA -0.518 55.114 55.803 -0.284 0.000 0.852 401 Q CB 2.471 31.092 28.738 -0.195 0.000 1.287 401 Q HN 0.399 nan 8.270 nan 0.000 0.448 402 F N 0.773 120.691 119.950 -0.054 0.000 2.532 402 F HA 0.358 4.885 4.527 -0.000 0.000 0.365 402 F C 0.842 176.617 175.800 -0.042 0.000 1.112 402 F CA -0.705 57.261 58.000 -0.056 0.000 1.082 402 F CB 1.278 40.246 39.000 -0.054 0.000 1.319 402 F HN 0.747 nan 8.300 nan 0.000 0.457 403 G N 1.524 110.359 108.800 0.058 0.000 2.572 403 G HA2 0.064 4.024 3.960 -0.000 0.000 0.214 403 G HA3 0.064 4.024 3.960 -0.000 0.000 0.214 403 G C 1.748 176.693 174.900 0.074 0.000 1.246 403 G CA 0.605 45.736 45.100 0.051 0.000 0.835 403 G HN 0.750 nan 8.290 nan 0.000 0.551 404 G N 0.597 109.431 108.800 0.057 0.000 2.448 404 G HA2 0.105 4.065 3.960 -0.000 0.000 0.219 404 G HA3 0.105 4.065 3.960 -0.000 0.000 0.219 404 G C 1.640 176.589 174.900 0.081 0.000 1.127 404 G CA 1.280 46.434 45.100 0.089 0.000 0.766 404 G HN 0.670 nan 8.290 nan 0.000 0.552 405 G N -0.725 108.065 108.800 -0.016 0.000 2.625 405 G HA2 0.140 4.100 3.960 -0.000 0.000 0.214 405 G HA3 0.140 4.100 3.960 -0.000 0.000 0.214 405 G C 1.386 176.358 174.900 0.120 0.000 1.132 405 G CA 1.527 46.523 45.100 -0.173 0.000 0.782 405 G HN 0.403 nan 8.290 nan 0.000 0.538 406 T N 0.070 114.738 114.554 0.190 0.000 3.182 406 T HA 0.094 4.444 4.350 -0.000 0.000 0.244 406 T C 1.866 176.688 174.700 0.202 0.000 0.981 406 T CA -0.159 62.050 62.100 0.182 0.000 1.182 406 T CB -0.025 68.904 68.868 0.103 0.000 1.043 406 T HN 0.044 nan 8.240 nan 0.000 0.424 407 L N 1.698 123.014 121.223 0.155 0.000 2.622 407 L HA 0.267 4.607 4.340 -0.000 0.000 0.233 407 L C 2.138 179.124 176.870 0.194 0.000 1.156 407 L CA 0.774 55.694 54.840 0.133 0.000 0.866 407 L CB -0.258 41.845 42.059 0.074 0.000 0.980 407 L HN 0.362 nan 8.230 nan 0.000 0.448 408 G N -3.107 105.881 108.800 0.313 0.000 3.126 408 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.224 408 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.224 408 G C 0.517 175.624 174.900 0.346 0.000 1.142 408 G CA -0.289 45.047 45.100 0.393 0.000 0.759 408 G HN 0.282 nan 8.290 nan 0.000 0.550 409 H N 2.133 121.343 119.070 0.234 0.000 2.848 409 H HA 0.093 4.649 4.556 0.000 0.000 0.341 409 H C -1.023 174.266 175.328 -0.065 0.000 1.060 409 H CA -1.164 54.878 56.048 -0.009 0.000 1.444 409 H CB 2.049 31.819 29.762 0.014 0.000 1.446 409 H HN 0.015 nan 8.280 nan 0.000 0.583 410 P HA -0.142 nan 4.420 nan 0.000 0.221 410 P C 0.665 178.220 177.300 0.425 0.000 1.145 410 P CA 1.131 64.231 63.100 -0.002 0.000 0.795 410 P CB 0.086 31.674 31.700 -0.186 0.000 0.775 411 W N 0.318 121.838 121.300 0.367 0.000 3.220 411 W HA 0.506 5.166 4.660 -0.000 0.000 0.328 411 W C 1.105 177.661 176.519 0.062 0.000 1.205 411 W CA 0.453 57.898 57.345 0.166 0.000 1.773 411 W CB -0.593 28.943 29.460 0.128 0.000 1.086 411 W HN 0.071 nan 8.180 nan 0.000 0.622 412 G N 0.680 109.651 108.800 0.284 0.000 2.434 412 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.671 412 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.671 412 G C 0.583 175.509 174.900 0.043 0.000 1.280 412 G CA -0.265 44.912 45.100 0.127 0.000 0.975 412 G HN -0.072 nan 8.290 nan 0.000 0.510 413 N N -0.004 118.701 118.700 0.007 0.000 2.084 413 N HA -0.028 4.712 4.740 -0.000 0.000 0.190 413 N C 2.757 178.213 175.510 -0.091 0.000 1.030 413 N CA 2.613 55.644 53.050 -0.032 0.000 0.849 413 N CB -0.740 37.719 38.487 -0.047 0.000 1.012 413 N HN 1.105 nan 8.380 nan 0.000 0.423 414 A N 1.500 124.253 122.820 -0.112 0.000 1.883 414 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 414 A C -0.137 177.360 177.584 -0.145 0.000 1.186 414 A CA 1.468 53.425 52.037 -0.134 0.000 0.624 414 A CB -1.558 17.363 19.000 -0.132 0.000 0.822 414 A HN 0.236 nan 8.150 nan 0.000 0.444 415 P HA -0.057 nan 4.420 nan 0.000 0.217 415 P C 1.723 178.676 177.300 -0.579 0.000 1.150 415 P CA 1.611 64.524 63.100 -0.312 0.000 0.832 415 P CB -0.305 31.251 31.700 -0.240 0.000 0.787 416 G N 0.166 108.638 108.800 -0.547 0.000 2.418 416 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 416 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 416 G C 1.636 176.458 174.900 -0.129 0.000 1.158 416 G CA 0.939 45.887 45.100 -0.253 0.000 0.771 416 G HN 0.300 nan 8.290 nan 0.000 0.545 417 A N 1.216 123.961 122.820 -0.126 0.000 1.902 417 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 417 A C 2.837 180.348 177.584 -0.123 0.000 1.181 417 A CA 2.223 54.198 52.037 -0.104 0.000 0.623 417 A CB -0.850 18.095 19.000 -0.091 0.000 0.818 417 A HN 0.797 nan 8.150 nan 0.000 0.443 418 A N -0.009 122.733 122.820 -0.130 0.000 1.908 418 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 418 A C 2.521 180.031 177.584 -0.123 0.000 1.181 418 A CA 2.334 54.309 52.037 -0.104 0.000 0.627 418 A CB -1.089 17.858 19.000 -0.087 0.000 0.818 418 A HN 1.101 nan 8.150 nan 0.000 0.445 419 A N 0.208 122.931 122.820 -0.161 0.000 1.883 419 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 419 A C 1.968 179.430 177.584 -0.205 0.000 1.186 419 A CA 1.811 53.746 52.037 -0.169 0.000 0.624 419 A CB -0.635 18.307 19.000 -0.096 0.000 0.822 419 A HN 0.580 nan 8.150 nan 0.000 0.444 420 N N -0.646 117.908 118.700 -0.244 0.000 2.142 420 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 420 N C 1.887 177.247 175.510 -0.250 0.000 1.023 420 N CA 1.514 54.328 53.050 -0.394 0.000 0.852 420 N CB -0.403 37.727 38.487 -0.595 0.000 0.998 420 N HN 0.455 nan 8.380 nan 0.000 0.424 421 R N 1.412 121.819 120.500 -0.154 0.000 2.081 421 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 421 R C 1.993 178.266 176.300 -0.045 0.000 1.131 421 R CA 0.942 56.994 56.100 -0.080 0.000 0.960 421 R CB -0.818 29.448 30.300 -0.056 0.000 0.856 421 R HN -0.016 nan 8.270 nan 0.000 0.436 422 V N 0.761 120.646 119.914 -0.050 0.000 2.295 422 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 422 V C 2.352 178.426 176.094 -0.033 0.000 1.049 422 V CA 1.986 64.289 62.300 0.005 0.000 1.024 422 V CB -0.977 30.807 31.823 -0.065 0.000 0.648 422 V HN 0.542 nan 8.190 nan 0.000 0.447 423 A N -0.212 122.533 122.820 -0.126 0.000 1.908 423 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 423 A C 2.168 179.721 177.584 -0.053 0.000 1.181 423 A CA 2.242 54.201 52.037 -0.130 0.000 0.627 423 A CB -0.616 18.262 19.000 -0.204 0.000 0.818 423 A HN 0.472 nan 8.150 nan 0.000 0.445 424 L N 0.157 121.352 121.223 -0.048 0.000 2.017 424 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 424 L C 2.183 179.073 176.870 0.034 0.000 1.073 424 L CA 2.534 57.379 54.840 0.007 0.000 0.745 424 L CB -0.711 41.353 42.059 0.009 0.000 0.894 424 L HN 0.522 nan 8.230 nan 0.000 0.432 425 E N -0.302 119.920 120.200 0.038 0.000 2.106 425 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 425 E C 2.142 178.790 176.600 0.078 0.000 0.984 425 E CA 0.982 57.417 56.400 0.058 0.000 0.806 425 E CB -0.293 29.446 29.700 0.064 0.000 0.750 425 E HN 0.668 nan 8.360 nan 0.000 0.458 426 A N 1.017 123.896 122.820 0.099 0.000 1.902 426 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 426 A C 2.441 180.073 177.584 0.080 0.000 1.181 426 A CA 1.198 53.308 52.037 0.122 0.000 0.623 426 A CB -0.824 18.252 19.000 0.126 0.000 0.818 426 A HN 0.339 nan 8.150 nan 0.000 0.443 427 C N -1.237 118.098 119.300 0.059 0.000 2.440 427 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 427 C C 3.038 178.065 174.990 0.062 0.000 1.295 427 C CA 1.443 60.497 59.018 0.060 0.000 1.738 427 C CB -1.419 26.358 27.740 0.061 0.000 1.987 427 C HN 0.644 nan 8.230 nan 0.000 0.492 428 T N 0.299 114.890 114.554 0.061 0.000 2.746 428 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 428 T C 1.865 176.596 174.700 0.052 0.000 1.039 428 T CA 1.744 63.879 62.100 0.058 0.000 1.142 428 T CB -0.391 68.511 68.868 0.056 0.000 0.866 428 T HN 0.682 nan 8.240 nan 0.000 0.444 429 Q N 0.747 120.579 119.800 0.053 0.000 2.061 429 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 429 Q C 2.497 178.524 176.000 0.045 0.000 0.984 429 Q CA 1.621 57.451 55.803 0.045 0.000 0.846 429 Q CB -0.341 28.426 28.738 0.047 0.000 0.902 429 Q HN 0.522 nan 8.270 nan 0.000 0.421 430 A N 1.547 124.398 122.820 0.053 0.000 1.865 430 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 430 A C 2.187 179.797 177.584 0.044 0.000 1.191 430 A CA 1.709 53.777 52.037 0.050 0.000 0.623 430 A CB -0.851 18.184 19.000 0.057 0.000 0.826 430 A HN 0.481 nan 8.150 nan 0.000 0.444 431 R N -0.325 120.203 120.500 0.046 0.000 2.083 431 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 431 R C 1.756 178.077 176.300 0.036 0.000 1.137 431 R CA 2.020 58.145 56.100 0.042 0.000 0.951 431 R CB -0.457 29.871 30.300 0.046 0.000 0.851 431 R HN 0.531 nan 8.270 nan 0.000 0.434 432 N N 1.008 119.730 118.700 0.036 0.000 2.205 432 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 432 N C 1.087 176.613 175.510 0.026 0.000 1.015 432 N CA 1.429 54.497 53.050 0.031 0.000 0.862 432 N CB -0.140 38.365 38.487 0.031 0.000 0.986 432 N HN 0.466 nan 8.380 nan 0.000 0.429 433 E N -0.779 119.437 120.200 0.027 0.000 2.511 433 E HA 0.112 4.462 4.350 -0.000 0.000 0.196 433 E C 0.824 177.438 176.600 0.023 0.000 1.066 433 E CA 0.390 56.804 56.400 0.024 0.000 0.871 433 E CB 0.065 29.780 29.700 0.025 0.000 0.863 433 E HN 0.436 nan 8.360 nan 0.000 0.520 434 G N 1.866 110.681 108.800 0.025 0.000 2.179 434 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 434 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 434 G C 0.152 175.068 174.900 0.026 0.000 0.990 434 G CA -0.340 44.775 45.100 0.023 0.000 0.646 434 G HN 0.128 nan 8.290 nan 0.000 0.517 435 R N 0.536 121.054 120.500 0.030 0.000 2.539 435 R HA 0.408 4.748 4.340 -0.000 0.000 0.275 435 R C -0.622 175.698 176.300 0.034 0.000 1.077 435 R CA -0.345 55.774 56.100 0.033 0.000 1.097 435 R CB 0.611 30.934 30.300 0.039 0.000 1.018 435 R HN 0.147 nan 8.270 nan 0.000 0.483 436 D N 3.094 123.514 120.400 0.033 0.000 2.393 436 D HA 0.051 4.691 4.640 -0.000 0.000 0.232 436 D C 1.010 177.334 176.300 0.039 0.000 1.192 436 D CA -0.096 53.923 54.000 0.032 0.000 0.882 436 D CB 0.700 41.516 40.800 0.027 0.000 1.038 436 D HN 0.443 nan 8.370 nan 0.000 0.499 437 L N 3.036 124.284 121.223 0.043 0.000 2.127 437 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 437 L C 2.342 179.246 176.870 0.056 0.000 1.089 437 L CA 1.195 56.067 54.840 0.054 0.000 0.757 437 L CB -0.352 41.742 42.059 0.058 0.000 0.899 437 L HN 0.444 nan 8.230 nan 0.000 0.434 438 A N -0.065 122.780 122.820 0.043 0.000 1.933 438 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 438 A C 2.416 180.025 177.584 0.041 0.000 1.175 438 A CA 1.509 53.569 52.037 0.040 0.000 0.628 438 A CB -0.298 18.717 19.000 0.025 0.000 0.814 438 A HN 0.358 nan 8.150 nan 0.000 0.444 439 R N -1.291 119.233 120.500 0.038 0.000 2.195 439 R HA 0.101 4.441 4.340 -0.000 0.000 0.197 439 R C 1.043 177.370 176.300 0.045 0.000 0.990 439 R CA 0.841 56.963 56.100 0.036 0.000 1.048 439 R CB 0.152 30.469 30.300 0.028 0.000 0.997 439 R HN 0.563 nan 8.270 nan 0.000 0.502 440 E N -0.239 119.991 120.200 0.050 0.000 2.476 440 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 440 E C 1.427 178.072 176.600 0.075 0.000 1.029 440 E CA -0.008 56.427 56.400 0.058 0.000 0.896 440 E CB 0.825 30.555 29.700 0.050 0.000 1.012 440 E HN 0.330 nan 8.360 nan 0.000 0.475 441 G N 1.742 110.593 108.800 0.084 0.000 2.553 441 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 441 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 441 G C 1.531 176.515 174.900 0.140 0.000 1.195 441 G CA 1.039 46.203 45.100 0.107 0.000 0.779 441 G HN 0.414 nan 8.290 nan 0.000 0.577 442 G N 0.673 109.575 108.800 0.170 0.000 2.469 442 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 442 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 442 G C 1.503 176.520 174.900 0.195 0.000 1.150 442 G CA 1.448 46.698 45.100 0.251 0.000 0.763 442 G HN 0.395 nan 8.290 nan 0.000 0.561 443 D N 0.167 120.640 120.400 0.121 0.000 2.144 443 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 443 D C 2.773 179.117 176.300 0.073 0.000 0.978 443 D CA 0.720 54.774 54.000 0.090 0.000 0.833 443 D CB -0.355 40.486 40.800 0.069 0.000 0.961 443 D HN 0.228 nan 8.370 nan 0.000 0.470 444 V N 1.754 121.710 119.914 0.070 0.000 2.295 444 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 444 V C 2.502 178.604 176.094 0.013 0.000 1.049 444 V CA 1.028 63.361 62.300 0.055 0.000 1.024 444 V CB -0.225 31.633 31.823 0.058 0.000 0.648 444 V HN 0.169 nan 8.190 nan 0.000 0.447 445 I N -0.105 120.455 120.570 -0.018 0.000 2.252 445 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 445 I C 2.634 178.638 176.117 -0.188 0.000 1.102 445 I CA 1.609 62.812 61.300 -0.161 0.000 1.385 445 I CB -1.213 36.614 38.000 -0.288 0.000 1.064 445 I HN 0.313 nan 8.210 nan 0.000 0.414 446 R N 0.196 120.667 120.500 -0.048 0.000 2.120 446 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 446 R C 2.472 178.741 176.300 -0.052 0.000 1.123 446 R CA 1.444 57.534 56.100 -0.017 0.000 0.975 446 R CB -0.189 30.167 30.300 0.094 0.000 0.866 446 R HN 0.275 nan 8.270 nan 0.000 0.446 447 S N 0.538 116.229 115.700 -0.016 0.000 2.383 447 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 447 S C 2.002 176.574 174.600 -0.047 0.000 1.026 447 S CA 1.126 59.343 58.200 0.028 0.000 0.981 447 S CB -0.016 63.244 63.200 0.100 0.000 0.818 447 S HN 0.463 nan 8.310 nan 0.000 0.472 448 A N 0.271 122.987 122.820 -0.172 0.000 1.969 448 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 448 A C 2.283 179.252 177.584 -1.026 0.000 1.169 448 A CA 1.156 52.815 52.037 -0.631 0.000 0.635 448 A CB -1.142 17.604 19.000 -0.425 0.000 0.810 448 A HN 0.603 nan 8.150 nan 0.000 0.445 449 C N -0.352 118.621 119.300 -0.545 0.000 2.419 449 C HA -0.080 4.380 4.460 -0.000 0.000 0.281 449 C C 2.624 177.404 174.990 -0.350 0.000 1.336 449 C CA 1.219 59.976 59.018 -0.435 0.000 1.770 449 C CB -1.061 26.518 27.740 -0.268 0.000 1.929 449 C HN 0.600 nan 8.230 nan 0.000 0.509 450 K N 0.285 120.516 120.400 -0.281 0.000 2.097 450 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 450 K C 1.710 178.303 176.600 -0.013 0.000 1.049 450 K CA 1.562 57.797 56.287 -0.088 0.000 0.933 450 K CB -0.165 32.360 32.500 0.042 0.000 0.717 450 K HN 0.829 nan 8.250 nan 0.000 0.442 451 W N -0.767 120.530 121.300 -0.005 0.000 3.008 451 W HA 0.358 5.018 4.660 -0.000 0.000 0.355 451 W C -0.041 176.479 176.519 0.001 0.000 1.095 451 W CA -0.440 56.906 57.345 0.001 0.000 1.738 451 W CB 0.023 29.482 29.460 -0.002 0.000 1.091 451 W HN -0.199 nan 8.180 nan 0.000 0.574 452 S N 2.439 117.884 115.700 -0.425 0.000 2.653 452 S HA 0.390 4.860 4.470 -0.000 0.000 0.272 452 S C -1.711 172.763 174.600 -0.210 0.000 1.221 452 S CA -1.187 56.812 58.200 -0.336 0.000 1.149 452 S CB 1.287 64.041 63.200 -0.743 0.000 1.029 452 S HN -0.310 nan 8.310 nan 0.000 0.481 453 P HA -0.064 nan 4.420 nan 0.000 0.218 453 P C 0.940 178.161 177.300 -0.133 0.000 1.148 453 P CA 0.974 64.105 63.100 0.053 0.000 0.822 453 P CB 0.259 32.134 31.700 0.292 0.000 0.784 454 E N -0.689 119.446 120.200 -0.108 0.000 2.051 454 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 454 E C 1.833 178.278 176.600 -0.259 0.000 0.991 454 E CA 0.850 57.095 56.400 -0.258 0.000 0.799 454 E CB -1.285 28.336 29.700 -0.132 0.000 0.748 454 E HN 0.120 nan 8.360 nan 0.000 0.449 455 L N 0.424 121.484 121.223 -0.271 0.000 2.056 455 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 455 L C 2.043 178.706 176.870 -0.344 0.000 1.078 455 L CA 2.013 56.665 54.840 -0.313 0.000 0.749 455 L CB -0.913 40.906 42.059 -0.400 0.000 0.901 455 L HN 0.111 nan 8.230 nan 0.000 0.433 456 A N -0.254 122.370 122.820 -0.326 0.000 1.883 456 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 456 A C 2.473 179.872 177.584 -0.308 0.000 1.186 456 A CA 2.145 54.019 52.037 -0.271 0.000 0.624 456 A CB -1.293 17.596 19.000 -0.186 0.000 0.822 456 A HN 0.597 nan 8.150 nan 0.000 0.444 457 A N -0.324 122.226 122.820 -0.450 0.000 1.902 457 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 457 A C 2.510 179.675 177.584 -0.698 0.000 1.181 457 A CA 2.215 53.864 52.037 -0.645 0.000 0.623 457 A CB -1.001 17.248 19.000 -1.252 0.000 0.818 457 A HN 1.095 nan 8.150 nan 0.000 0.443 458 A N -1.043 121.416 122.820 -0.601 0.000 1.898 458 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 458 A C 2.304 179.715 177.584 -0.288 0.000 1.181 458 A CA 1.614 53.361 52.037 -0.483 0.000 0.620 458 A CB -1.280 17.676 19.000 -0.072 0.000 0.819 458 A HN 0.595 nan 8.150 nan 0.000 0.442 459 C N -0.715 118.426 119.300 -0.266 0.000 2.413 459 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 459 C C 2.685 177.799 174.990 0.206 0.000 1.248 459 C CA 1.298 60.256 59.018 -0.100 0.000 1.742 459 C CB -1.149 26.399 27.740 -0.319 0.000 2.017 459 C HN 0.804 nan 8.230 nan 0.000 0.481 460 E N 0.535 120.701 120.200 -0.057 0.000 2.106 460 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 460 E C 2.010 178.500 176.600 -0.183 0.000 0.984 460 E CA 1.300 57.651 56.400 -0.081 0.000 0.806 460 E CB 0.051 29.668 29.700 -0.138 0.000 0.750 460 E HN 0.427 nan 8.360 nan 0.000 0.458 461 V N 0.257 119.931 119.914 -0.399 0.000 2.358 461 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 461 V C 1.388 177.170 176.094 -0.519 0.000 1.047 461 V CA 1.342 63.273 62.300 -0.615 0.000 1.035 461 V CB -0.360 30.767 31.823 -1.161 0.000 0.658 461 V HN 0.490 nan 8.190 nan 0.000 0.452 462 W N -0.667 120.545 121.300 -0.146 0.000 3.102 462 W HA 0.335 4.995 4.660 -0.000 0.000 0.401 462 W C 1.841 178.199 176.519 -0.267 0.000 1.070 462 W CA -0.799 56.374 57.345 -0.286 0.000 1.921 462 W CB -0.293 28.792 29.460 -0.624 0.000 1.118 462 W HN 0.186 nan 8.180 nan 0.000 0.647 463 K N 1.464 121.883 120.400 0.032 0.000 2.074 463 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 463 K C 1.176 177.563 176.600 -0.355 0.000 1.048 463 K CA 1.550 57.663 56.287 -0.290 0.000 0.926 463 K CB 0.046 32.423 32.500 -0.205 0.000 0.713 463 K HN 0.057 nan 8.250 nan 0.000 0.444 464 E N 0.460 120.547 120.200 -0.189 0.000 2.476 464 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 464 E C 0.099 176.630 176.600 -0.115 0.000 1.064 464 E CA -0.036 56.268 56.400 -0.160 0.000 0.866 464 E CB 0.211 29.839 29.700 -0.120 0.000 0.952 464 E HN 0.154 nan 8.360 nan 0.000 0.492 465 I N 1.882 122.412 120.570 -0.066 0.000 2.337 465 I HA 0.201 4.370 4.170 -0.000 0.000 0.291 465 I C 0.375 176.482 176.117 -0.015 0.000 1.046 465 I CA -0.079 61.198 61.300 -0.038 0.000 1.324 465 I CB 0.214 38.260 38.000 0.078 0.000 1.409 465 I HN -0.270 nan 8.210 nan 0.000 0.494 466 K N 5.697 125.957 120.400 -0.234 0.000 2.508 466 K HA 0.590 4.910 4.320 -0.000 0.000 0.260 466 K C -1.525 174.827 176.600 -0.413 0.000 0.949 466 K CA -0.615 55.573 56.287 -0.164 0.000 0.834 466 K CB 2.634 35.096 32.500 -0.064 0.000 1.365 466 K HN 0.132 nan 8.250 nan 0.000 0.437 467 F N 1.786 121.835 119.950 0.165 0.000 2.430 467 F HA 0.293 4.820 4.527 -0.000 0.000 0.362 467 F C -0.458 175.412 175.800 0.116 0.000 1.103 467 F CA -0.542 57.571 58.000 0.188 0.000 1.045 467 F CB 1.474 40.608 39.000 0.222 0.000 1.276 467 F HN 0.299 nan 8.300 nan 0.000 0.444 468 E N 4.167 124.379 120.200 0.020 0.000 2.255 468 E HA 0.529 4.879 4.350 -0.000 0.000 0.256 468 E C -1.328 175.075 176.600 -0.328 0.000 0.887 468 E CA -0.474 55.895 56.400 -0.053 0.000 0.782 468 E CB 1.991 31.636 29.700 -0.093 0.000 1.214 468 E HN 0.310 nan 8.360 nan 0.000 0.417 469 F N 0.297 120.296 119.950 0.082 0.000 2.650 469 F HA 0.218 4.745 4.527 -0.000 0.000 0.320 469 F C 0.144 175.973 175.800 0.049 0.000 1.091 469 F CA -1.180 56.859 58.000 0.064 0.000 0.962 469 F CB 1.385 40.428 39.000 0.072 0.000 1.363 469 F HN 0.270 nan 8.300 nan 0.000 0.482 470 D N 0.708 121.263 120.400 0.258 0.000 2.425 470 D HA 0.137 4.777 4.640 -0.000 0.000 0.247 470 D C -0.493 175.891 176.300 0.141 0.000 1.147 470 D CA 0.415 54.506 54.000 0.151 0.000 0.879 470 D CB 0.797 41.669 40.800 0.120 0.000 1.179 470 D HN 0.397 nan 8.370 nan 0.000 0.456 471 T N 5.607 120.225 114.554 0.107 0.000 2.832 471 T HA 0.121 4.471 4.350 -0.000 0.000 0.296 471 T C 1.381 176.127 174.700 0.077 0.000 0.968 471 T CA -0.688 61.467 62.100 0.093 0.000 1.107 471 T CB 0.772 69.692 68.868 0.086 0.000 0.916 471 T HN 0.308 nan 8.240 nan 0.000 0.517 472 I N 1.630 122.240 120.570 0.068 0.000 2.429 472 I HA 0.040 4.210 4.170 -0.000 0.000 0.247 472 I C 1.347 177.509 176.117 0.074 0.000 1.099 472 I CA 0.775 62.110 61.300 0.059 0.000 1.422 472 I CB -0.611 37.412 38.000 0.038 0.000 1.112 472 I HN 0.578 nan 8.210 nan 0.000 0.430 473 D N 3.071 123.522 120.400 0.086 0.000 2.551 473 D HA 0.085 4.725 4.640 -0.000 0.000 0.223 473 D C -0.078 176.311 176.300 0.149 0.000 1.144 473 D CA 0.128 54.202 54.000 0.123 0.000 1.025 473 D CB -0.159 40.715 40.800 0.122 0.000 1.085 473 D HN 0.104 nan 8.370 nan 0.000 0.506 474 K N 2.049 122.523 120.400 0.124 0.000 2.110 474 K HA 0.369 4.689 4.320 -0.000 0.000 0.263 474 K C 0.559 177.229 176.600 0.117 0.000 0.975 474 K CA -0.944 55.408 56.287 0.108 0.000 0.895 474 K CB 1.788 34.334 32.500 0.077 0.000 1.060 474 K HN 0.244 nan 8.250 nan 0.000 0.448 475 L N 0.000 121.281 121.223 0.096 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.890 54.840 0.083 0.000 0.813 475 L CB 0.000 42.081 42.059 0.037 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502