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 1uw9_1_B 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 LFVTEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LFLHIHRAMH 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 0.000 177.588 177.584 0.006 0.000 1.274 9 A CA 0.000 52.040 52.037 0.005 0.000 0.836 9 A CB 0.000 19.003 19.000 0.004 0.000 0.831 10 G N 0.288 109.094 108.800 0.010 0.000 2.582 10 G HA2 0.671 4.630 3.960 -0.001 0.000 0.232 10 G HA3 0.671 4.630 3.960 -0.001 0.000 0.232 10 G C 0.595 175.505 174.900 0.017 0.000 1.458 10 G CA 0.134 45.241 45.100 0.012 0.000 1.062 10 G HN 2.144 nan 8.290 nan 0.000 0.566 11 A N -0.169 122.665 122.820 0.023 0.000 2.410 11 A HA 0.607 4.927 4.320 -0.001 0.000 0.292 11 A C 0.807 178.424 177.584 0.054 0.000 1.232 11 A CA 0.293 52.349 52.037 0.031 0.000 0.893 11 A CB -0.451 18.566 19.000 0.029 0.000 1.131 11 A HN 1.062 nan 8.150 nan 0.000 0.530 12 G N 0.782 109.615 108.800 0.055 0.000 2.557 12 G HA2 0.466 4.425 3.960 -0.001 0.000 0.292 12 G HA3 0.466 4.425 3.960 -0.001 0.000 0.292 12 G C -0.338 174.654 174.900 0.153 0.000 1.237 12 G CA -0.629 44.526 45.100 0.091 0.000 0.978 12 G HN 0.692 nan 8.290 nan 0.000 0.498 13 F N 0.695 120.667 119.950 0.037 0.000 2.467 13 F HA 0.457 4.984 4.527 -0.001 0.000 0.362 13 F C 0.373 176.190 175.800 0.028 0.000 1.090 13 F CA -0.814 57.219 58.000 0.055 0.000 1.202 13 F CB 0.895 39.956 39.000 0.102 0.000 1.113 13 F HN 0.163 nan 8.300 nan 0.000 0.541 14 K N 6.301 126.459 120.400 -0.405 0.000 2.507 14 K HA 0.598 4.918 4.320 -0.001 0.000 0.253 14 K C -0.801 175.391 176.600 -0.680 0.000 0.969 14 K CA -0.660 55.312 56.287 -0.525 0.000 0.908 14 K CB 1.141 33.514 32.500 -0.211 0.000 1.127 14 K HN 0.837 nan 8.250 nan 0.000 0.437 15 A N 2.461 124.724 122.820 -0.928 0.000 2.483 15 A HA 0.586 4.906 4.320 -0.001 0.000 0.238 15 A C 0.469 177.916 177.584 -0.227 0.000 1.070 15 A CA 0.925 52.654 52.037 -0.514 0.000 0.770 15 A CB 0.094 18.891 19.000 -0.339 0.000 1.008 15 A HN 0.963 nan 8.150 nan 0.000 0.497 16 G N -0.755 107.965 108.800 -0.133 0.000 2.355 16 G HA2 0.331 4.291 3.960 -0.001 0.000 0.619 16 G HA3 0.331 4.291 3.960 -0.001 0.000 0.619 16 G C -0.967 173.868 174.900 -0.108 0.000 1.337 16 G CA -0.440 44.600 45.100 -0.099 0.000 0.993 16 G HN 1.398 nan 8.290 nan 0.000 0.599 17 V N 1.608 121.484 119.914 -0.063 0.000 2.498 17 V HA 0.638 4.758 4.120 -0.001 0.000 0.279 17 V C 0.699 176.759 176.094 -0.057 0.000 1.048 17 V CA 0.587 62.853 62.300 -0.056 0.000 0.967 17 V CB 1.105 32.964 31.823 0.060 0.000 0.988 17 V HN 1.051 nan 8.190 nan 0.000 0.473 18 K N 2.038 122.384 120.400 -0.090 0.000 2.466 18 K HA 0.618 4.937 4.320 -0.001 0.000 0.260 18 K C -1.374 175.162 176.600 -0.106 0.000 1.011 18 K CA -1.094 55.152 56.287 -0.069 0.000 0.871 18 K CB 1.637 34.109 32.500 -0.046 0.000 1.404 18 K HN 0.326 nan 8.250 nan 0.000 0.450 19 D N 0.945 121.315 120.400 -0.049 0.000 2.443 19 D HA 0.017 4.657 4.640 -0.001 0.000 0.239 19 D C 0.572 176.881 176.300 0.015 0.000 1.136 19 D CA 0.207 54.193 54.000 -0.023 0.000 0.879 19 D CB 0.203 41.021 40.800 0.031 0.000 1.195 19 D HN 0.447 nan 8.370 nan 0.000 0.443 20 Y N 1.253 121.605 120.300 0.087 0.000 2.274 20 Y HA -0.203 4.347 4.550 -0.001 0.000 0.290 20 Y C 2.401 178.421 175.900 0.200 0.000 1.145 20 Y CA 1.200 59.388 58.100 0.147 0.000 1.203 20 Y CB -0.254 38.225 38.460 0.033 0.000 0.984 20 Y HN 0.458 nan 8.280 nan 0.000 0.533 21 R N 0.472 121.134 120.500 0.270 0.000 2.193 21 R HA -0.137 4.203 4.340 -0.001 0.000 0.229 21 R C 1.622 178.038 176.300 0.195 0.000 1.110 21 R CA 1.557 57.791 56.100 0.224 0.000 0.988 21 R CB -1.057 29.311 30.300 0.113 0.000 0.871 21 R HN 0.360 nan 8.270 nan 0.000 0.458 22 L N 0.761 122.066 121.223 0.135 0.000 2.265 22 L HA -0.066 4.273 4.340 -0.001 0.000 0.215 22 L C 1.493 178.376 176.870 0.022 0.000 1.117 22 L CA 1.425 56.308 54.840 0.072 0.000 0.782 22 L CB -0.150 41.934 42.059 0.042 0.000 0.914 22 L HN 0.311 nan 8.230 nan 0.000 0.441 23 T N -3.208 111.354 114.554 0.013 0.000 3.019 23 T HA 0.056 4.406 4.350 -0.001 0.000 0.247 23 T C 0.961 175.433 174.700 -0.380 0.000 0.992 23 T CA 0.258 62.213 62.100 -0.241 0.000 1.036 23 T CB 0.152 68.774 68.868 -0.409 0.000 1.063 23 T HN 0.119 nan 8.240 nan 0.000 0.476 24 Y N -0.300 120.041 120.300 0.068 0.000 2.481 24 Y HA 0.419 4.969 4.550 -0.001 0.000 0.247 24 Y C -0.012 175.935 175.900 0.078 0.000 1.151 24 Y CA -1.165 56.956 58.100 0.035 0.000 1.238 24 Y CB 0.472 38.947 38.460 0.026 0.000 1.179 24 Y HN 0.169 nan 8.280 nan 0.000 0.524 25 Y N 2.268 122.616 120.300 0.079 0.000 2.434 25 Y HA 0.418 4.967 4.550 -0.001 0.000 0.341 25 Y C -0.018 175.900 175.900 0.031 0.000 0.965 25 Y CA -1.484 56.643 58.100 0.045 0.000 1.205 25 Y CB 0.674 39.154 38.460 0.035 0.000 1.121 25 Y HN 0.036 nan 8.280 nan 0.000 0.507 26 T N 5.672 120.027 114.554 -0.331 0.000 3.317 26 T HA 0.278 4.627 4.350 -0.001 0.000 0.361 26 T C -2.334 172.208 174.700 -0.262 0.000 1.499 26 T CA -1.825 60.112 62.100 -0.273 0.000 1.529 26 T CB 1.074 69.869 68.868 -0.121 0.000 0.997 26 T HN 0.458 nan 8.240 nan 0.000 0.624 27 P HA 0.035 nan 4.420 nan 0.000 0.230 27 P C 0.259 177.529 177.300 -0.050 0.000 1.158 27 P CA 0.756 63.683 63.100 -0.288 0.000 0.769 27 P CB 0.248 31.731 31.700 -0.363 0.000 0.807 28 D N -1.925 118.452 120.400 -0.039 0.000 2.340 28 D HA 0.005 4.644 4.640 -0.001 0.000 0.217 28 D C 0.381 176.705 176.300 0.040 0.000 1.081 28 D CA -0.317 53.685 54.000 0.002 0.000 0.842 28 D CB -0.495 40.297 40.800 -0.015 0.000 0.934 28 D HN 0.188 nan 8.370 nan 0.000 0.511 29 Y N 1.796 122.064 120.300 -0.054 0.000 2.526 29 Y HA 0.119 4.669 4.550 -0.001 0.000 0.330 29 Y C -0.154 175.684 175.900 -0.104 0.000 1.156 29 Y CA -0.198 57.858 58.100 -0.073 0.000 1.419 29 Y CB 0.613 39.034 38.460 -0.065 0.000 1.250 29 Y HN -0.332 nan 8.280 nan 0.000 0.540 30 V N 8.666 128.148 119.914 -0.720 0.000 2.348 30 V HA 0.199 4.318 4.120 -0.001 0.000 0.270 30 V C -0.260 175.180 176.094 -1.090 0.000 1.037 30 V CA -0.770 61.134 62.300 -0.661 0.000 0.872 30 V CB 0.705 32.303 31.823 -0.376 0.000 1.002 30 V HN 0.749 nan 8.190 nan 0.000 0.464 31 V N 4.390 123.804 119.914 -0.834 0.000 2.872 31 V HA 0.361 4.480 4.120 -0.001 0.000 0.307 31 V C 0.457 176.317 176.094 -0.390 0.000 1.072 31 V CA -0.429 61.482 62.300 -0.648 0.000 1.148 31 V CB 0.107 31.640 31.823 -0.483 0.000 0.954 31 V HN 0.835 nan 8.190 nan 0.000 0.490 32 R N 2.588 122.957 120.500 -0.219 0.000 2.500 32 R HA 0.331 4.670 4.340 -0.001 0.000 0.277 32 R C 0.340 176.591 176.300 -0.082 0.000 1.026 32 R CA -0.577 55.451 56.100 -0.121 0.000 1.058 32 R CB 0.684 30.960 30.300 -0.040 0.000 1.078 32 R HN 0.769 nan 8.270 nan 0.000 0.509 33 D N 0.443 120.806 120.400 -0.062 0.000 2.350 33 D HA -0.092 4.547 4.640 -0.001 0.000 0.216 33 D C 1.351 177.637 176.300 -0.024 0.000 0.968 33 D CA 1.337 55.312 54.000 -0.043 0.000 0.894 33 D CB 0.153 40.937 40.800 -0.027 0.000 0.909 33 D HN 0.630 nan 8.370 nan 0.000 0.520 34 T N -2.818 111.731 114.554 -0.008 0.000 3.040 34 T HA 0.046 4.395 4.350 -0.001 0.000 0.250 34 T C 0.496 175.208 174.700 0.020 0.000 1.058 34 T CA -0.521 61.588 62.100 0.016 0.000 0.988 34 T CB 0.400 69.289 68.868 0.036 0.000 0.993 34 T HN -0.242 nan 8.240 nan 0.000 0.519 35 D N 1.752 122.160 120.400 0.015 0.000 2.382 35 D HA 0.330 4.969 4.640 -0.001 0.000 0.245 35 D C -0.161 176.138 176.300 -0.002 0.000 1.120 35 D CA -0.433 53.597 54.000 0.050 0.000 0.890 35 D CB 0.693 41.530 40.800 0.062 0.000 1.201 35 D HN 0.188 nan 8.370 nan 0.000 0.433 36 I N 2.201 122.795 120.570 0.039 0.000 2.416 36 I HA 0.114 4.283 4.170 -0.001 0.000 0.288 36 I C 0.089 176.249 176.117 0.072 0.000 1.051 36 I CA -0.055 61.205 61.300 -0.066 0.000 1.375 36 I CB 0.431 38.251 38.000 -0.300 0.000 1.407 36 I HN 0.059 nan 8.210 nan 0.000 0.516 37 L N 6.160 127.292 121.223 -0.151 0.000 2.334 37 L HA 0.877 5.216 4.340 -0.001 0.000 0.276 37 L C -0.078 176.681 176.870 -0.184 0.000 1.014 37 L CA -0.813 53.933 54.840 -0.156 0.000 0.815 37 L CB 1.544 43.306 42.059 -0.495 0.000 1.268 37 L HN 0.648 nan 8.230 nan 0.000 0.428 38 A N 1.964 124.885 122.820 0.169 0.000 2.371 38 A HA 0.857 5.177 4.320 -0.001 0.000 0.311 38 A C -0.585 177.106 177.584 0.178 0.000 1.068 38 A CA -0.538 51.555 52.037 0.094 0.000 0.744 38 A CB 1.644 20.661 19.000 0.030 0.000 1.239 38 A HN 0.759 nan 8.150 nan 0.000 0.435 39 A N 2.022 124.847 122.820 0.007 0.000 2.256 39 A HA 0.709 5.029 4.320 -0.001 0.000 0.317 39 A C -1.155 176.108 177.584 -0.535 0.000 1.318 39 A CA -0.249 51.557 52.037 -0.384 0.000 0.894 39 A CB -0.255 18.366 19.000 -0.632 0.000 1.165 39 A HN 0.621 nan 8.150 nan 0.000 0.525 40 F N 1.709 121.468 119.950 -0.318 0.000 2.411 40 F HA 0.426 4.953 4.527 -0.001 0.000 0.352 40 F C 0.948 176.605 175.800 -0.237 0.000 1.123 40 F CA -0.320 57.532 58.000 -0.247 0.000 1.044 40 F CB 1.582 40.447 39.000 -0.225 0.000 1.135 40 F HN 0.602 nan 8.300 nan 0.000 0.461 41 R N 5.595 126.088 120.500 -0.011 0.000 2.242 41 R HA 0.379 4.719 4.340 -0.001 0.000 0.334 41 R C -0.775 175.541 176.300 0.026 0.000 1.071 41 R CA -0.176 55.926 56.100 0.002 0.000 0.922 41 R CB 0.421 30.724 30.300 0.004 0.000 1.023 41 R HN 0.826 nan 8.270 nan 0.000 0.458 42 M N 3.898 123.521 119.600 0.039 0.000 2.311 42 M HA 0.294 4.773 4.480 -0.001 0.000 0.325 42 M C -1.299 175.053 176.300 0.087 0.000 1.061 42 M CA -0.276 55.035 55.300 0.019 0.000 0.957 42 M CB 2.218 34.804 32.600 -0.022 0.000 1.646 42 M HN 0.406 nan 8.290 nan 0.000 0.434 43 T N 6.351 120.940 114.554 0.058 0.000 2.963 43 T HA 0.470 4.820 4.350 -0.001 0.000 0.343 43 T C -2.660 172.080 174.700 0.067 0.000 1.146 43 T CA -1.128 61.021 62.100 0.082 0.000 1.016 43 T CB 0.700 69.607 68.868 0.065 0.000 1.046 43 T HN 0.449 nan 8.240 nan 0.000 0.496 44 P HA 0.180 nan 4.420 nan 0.000 0.274 44 P C 0.060 177.388 177.300 0.046 0.000 1.231 44 P CA -0.662 62.461 63.100 0.039 0.000 0.790 44 P CB 0.589 32.300 31.700 0.019 0.000 0.951 45 Q N 2.313 122.131 119.800 0.031 0.000 2.421 45 Q HA 0.139 4.479 4.340 -0.001 0.000 0.255 45 Q C -1.910 174.108 176.000 0.029 0.000 1.013 45 Q CA -1.304 54.517 55.803 0.031 0.000 0.895 45 Q CB -0.618 28.137 28.738 0.029 0.000 1.271 45 Q HN 0.356 nan 8.270 nan 0.000 0.460 46 P HA -0.075 nan 4.420 nan 0.000 0.262 46 P C 0.560 177.871 177.300 0.019 0.000 1.182 46 P CA 1.012 64.127 63.100 0.026 0.000 0.761 46 P CB 0.236 31.948 31.700 0.021 0.000 0.795 47 G N 1.458 110.268 108.800 0.016 0.000 2.176 47 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.253 47 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.253 47 G C -0.102 174.799 174.900 0.002 0.000 0.979 47 G CA -0.086 45.019 45.100 0.009 0.000 0.641 47 G HN 0.540 nan 8.290 nan 0.000 0.530 48 V N 2.410 122.323 119.914 -0.001 0.000 2.333 48 V HA 0.437 4.557 4.120 -0.001 0.000 0.274 48 V C -1.619 174.441 176.094 -0.057 0.000 1.028 48 V CA -1.639 60.650 62.300 -0.017 0.000 0.851 48 V CB 1.378 33.197 31.823 -0.007 0.000 1.000 48 V HN 0.122 nan 8.190 nan 0.000 0.456 49 P HA 0.125 nan 4.420 nan 0.000 0.266 49 P C -1.858 175.299 177.300 -0.238 0.000 1.195 49 P CA -1.108 61.907 63.100 -0.142 0.000 0.768 49 P CB 0.234 31.857 31.700 -0.129 0.000 0.838 50 P HA -0.182 nan 4.420 nan 0.000 0.218 50 P C 0.960 177.986 177.300 -0.456 0.000 1.148 50 P CA 1.527 64.287 63.100 -0.567 0.000 0.822 50 P CB 0.169 31.185 31.700 -1.140 0.000 0.784 51 E N 0.049 119.959 120.200 -0.484 0.000 2.077 51 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 51 E C 2.113 178.467 176.600 -0.409 0.000 0.989 51 E CA 1.217 57.211 56.400 -0.677 0.000 0.800 51 E CB -0.714 28.451 29.700 -0.892 0.000 0.746 51 E HN 0.255 nan 8.360 nan 0.000 0.452 52 E N 0.078 120.130 120.200 -0.247 0.000 2.072 52 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 52 E C 1.898 178.428 176.600 -0.116 0.000 0.985 52 E CA 0.971 57.312 56.400 -0.098 0.000 0.801 52 E CB -0.533 29.147 29.700 -0.034 0.000 0.750 52 E HN 0.302 nan 8.360 nan 0.000 0.452 53 C N -0.361 118.833 119.300 -0.176 0.000 2.446 53 C HA 0.068 4.527 4.460 -0.001 0.000 0.277 53 C C 2.670 177.489 174.990 -0.285 0.000 1.275 53 C CA 1.345 60.237 59.018 -0.210 0.000 1.727 53 C CB -1.382 26.247 27.740 -0.185 0.000 2.010 53 C HN 0.637 nan 8.230 nan 0.000 0.486 54 G N -0.135 108.509 108.800 -0.260 0.000 2.418 54 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.217 54 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.217 54 G C 1.948 176.722 174.900 -0.211 0.000 1.158 54 G CA 1.042 46.002 45.100 -0.233 0.000 0.771 54 G HN 0.705 nan 8.290 nan 0.000 0.545 55 A N 1.179 123.915 122.820 -0.141 0.000 1.902 55 A HA 0.282 4.602 4.320 -0.001 0.000 0.217 55 A C 2.812 180.202 177.584 -0.323 0.000 1.181 55 A CA 2.184 54.191 52.037 -0.049 0.000 0.623 55 A CB -0.759 18.318 19.000 0.128 0.000 0.818 55 A HN 0.755 nan 8.150 nan 0.000 0.443 56 A N -0.523 121.975 122.820 -0.537 0.000 1.902 56 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 56 A C 2.235 179.206 177.584 -1.021 0.000 1.181 56 A CA 1.812 53.137 52.037 -1.187 0.000 0.623 56 A CB -0.962 17.470 19.000 -0.945 0.000 0.818 56 A HN 0.384 nan 8.150 nan 0.000 0.443 57 V N -0.139 119.325 119.914 -0.750 0.000 2.295 57 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 57 V C 3.071 178.837 176.094 -0.547 0.000 1.049 57 V CA 2.037 63.897 62.300 -0.734 0.000 1.024 57 V CB -1.257 30.071 31.823 -0.825 0.000 0.648 57 V HN 0.628 nan 8.190 nan 0.000 0.447 58 A N -0.124 122.444 122.820 -0.419 0.000 1.877 58 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 58 A C 2.426 179.798 177.584 -0.353 0.000 1.186 58 A CA 2.217 54.092 52.037 -0.271 0.000 0.620 58 A CB -0.835 18.088 19.000 -0.128 0.000 0.822 58 A HN 0.573 nan 8.150 nan 0.000 0.443 59 A N -0.458 121.939 122.820 -0.706 0.000 1.858 59 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 59 A C 1.843 179.083 177.584 -0.574 0.000 1.190 59 A CA 1.562 52.905 52.037 -1.157 0.000 0.617 59 A CB -0.415 17.750 19.000 -1.391 0.000 0.827 59 A HN 0.482 nan 8.150 nan 0.000 0.443 60 E N 0.305 120.183 120.200 -0.537 0.000 2.502 60 E HA -0.018 4.331 4.350 -0.001 0.000 0.194 60 E C 1.237 177.752 176.600 -0.142 0.000 1.062 60 E CA 0.811 57.033 56.400 -0.296 0.000 0.867 60 E CB -0.033 29.418 29.700 -0.414 0.000 0.888 60 E HN 0.707 nan 8.360 nan 0.000 0.510 61 S N -0.942 114.690 115.700 -0.113 0.000 2.568 61 S HA 0.141 4.610 4.470 -0.001 0.000 0.232 61 S C 1.315 176.003 174.600 0.147 0.000 0.975 61 S CA 0.212 58.450 58.200 0.063 0.000 0.949 61 S CB 0.334 63.644 63.200 0.183 0.000 0.829 61 S HN 0.138 nan 8.310 nan 0.000 0.479 62 S N 1.411 117.148 115.700 0.062 0.000 4.640 62 S HA 0.179 4.649 4.470 -0.001 0.000 0.157 62 S C 1.305 175.926 174.600 0.036 0.000 0.963 62 S CA 0.595 58.850 58.200 0.091 0.000 1.235 62 S CB -0.192 63.111 63.200 0.172 0.000 1.848 62 S HN 0.538 nan 8.310 nan 0.000 0.751 63 T N -1.045 113.544 114.554 0.059 0.000 2.986 63 T HA 0.486 4.835 4.350 -0.001 0.000 0.264 63 T C 0.754 175.503 174.700 0.081 0.000 0.964 63 T CA 0.384 62.535 62.100 0.084 0.000 0.895 63 T CB 0.213 69.188 68.868 0.178 0.000 1.163 63 T HN 0.750 nan 8.240 nan 0.000 0.517 64 G N 0.315 109.116 108.800 0.001 0.000 2.434 64 G HA2 0.571 4.530 3.960 -0.001 0.000 0.330 64 G HA3 0.571 4.530 3.960 -0.001 0.000 0.330 64 G C -0.841 174.105 174.900 0.076 0.000 1.155 64 G CA -0.281 44.840 45.100 0.036 0.000 0.917 64 G HN 0.261 nan 8.290 nan 0.000 0.493 65 T N -0.807 113.828 114.554 0.134 0.000 2.676 65 T HA 0.428 4.778 4.350 -0.001 0.000 0.269 65 T C 0.714 175.552 174.700 0.230 0.000 0.952 65 T CA -0.488 61.742 62.100 0.216 0.000 1.040 65 T CB 0.775 69.724 68.868 0.134 0.000 1.352 65 T HN 0.679 nan 8.240 nan 0.000 0.554 66 W N 0.690 122.086 121.300 0.160 0.000 2.800 66 W HA 0.302 4.961 4.660 -0.001 0.000 0.249 66 W C 0.303 176.793 176.519 -0.048 0.000 1.294 66 W CA 0.383 57.775 57.345 0.079 0.000 1.402 66 W CB -0.984 28.545 29.460 0.114 0.000 1.126 66 W HN 0.535 nan 8.180 nan 0.000 0.652 67 T N 0.841 114.946 114.554 -0.748 0.000 2.864 67 T HA 0.335 4.685 4.350 -0.001 0.000 0.299 67 T C -0.500 173.973 174.700 -0.377 0.000 1.166 67 T CA -0.313 61.365 62.100 -0.704 0.000 1.007 67 T CB 1.870 69.933 68.868 -1.343 0.000 1.219 67 T HN -0.221 nan 8.240 nan 0.000 0.506 68 T N 2.579 117.021 114.554 -0.187 0.000 2.870 68 T HA 0.459 4.808 4.350 -0.001 0.000 0.300 68 T C 0.208 174.972 174.700 0.106 0.000 0.989 68 T CA -0.359 61.739 62.100 -0.002 0.000 1.139 68 T CB 0.159 69.069 68.868 0.069 0.000 0.920 68 T HN 0.663 nan 8.240 nan 0.000 0.537 69 V N 3.186 123.118 119.914 0.030 0.000 2.547 69 V HA 0.487 4.606 4.120 -0.001 0.000 0.299 69 V C 1.187 177.129 176.094 -0.253 0.000 1.040 69 V CA -1.140 61.089 62.300 -0.118 0.000 0.913 69 V CB 1.286 32.953 31.823 -0.260 0.000 0.992 69 V HN 1.049 nan 8.190 nan 0.000 0.449 70 W N 2.459 123.316 121.300 -0.740 0.000 2.425 70 W HA -0.085 4.574 4.660 -0.001 0.000 0.277 70 W C 1.409 177.689 176.519 -0.398 0.000 1.231 70 W CA 1.343 58.087 57.345 -1.001 0.000 1.248 70 W CB -1.622 26.909 29.460 -1.548 0.000 1.117 70 W HN 0.745 nan 8.180 nan 0.000 0.568 71 T N -0.964 112.977 114.554 -1.020 0.000 2.962 71 T HA -0.201 4.149 4.350 -0.001 0.000 0.270 71 T C 1.121 175.612 174.700 -0.348 0.000 1.088 71 T CA 1.505 63.062 62.100 -0.903 0.000 1.127 71 T CB -0.614 67.622 68.868 -1.054 0.000 0.883 71 T HN -0.092 nan 8.240 nan 0.000 0.493 72 D N 2.138 122.400 120.400 -0.230 0.000 2.172 72 D HA -0.079 4.560 4.640 -0.001 0.000 0.196 72 D C 2.301 178.586 176.300 -0.025 0.000 0.999 72 D CA 1.533 55.482 54.000 -0.085 0.000 0.856 72 D CB -0.895 39.890 40.800 -0.025 0.000 0.934 72 D HN 0.610 nan 8.370 nan 0.000 0.453 73 G N -0.091 108.715 108.800 0.009 0.000 2.534 73 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.217 73 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.217 73 G C 1.596 176.530 174.900 0.056 0.000 1.128 73 G CA -0.046 45.088 45.100 0.057 0.000 0.784 73 G HN 0.277 nan 8.290 nan 0.000 0.542 74 L N -0.184 121.059 121.223 0.034 0.000 2.395 74 L HA 0.155 4.495 4.340 -0.001 0.000 0.218 74 L C 1.652 178.537 176.870 0.025 0.000 1.130 74 L CA 0.480 55.342 54.840 0.036 0.000 0.826 74 L CB -0.004 42.064 42.059 0.016 0.000 0.941 74 L HN 0.226 nan 8.230 nan 0.000 0.451 75 T N -2.517 112.051 114.554 0.024 0.000 2.676 75 T HA 0.282 4.632 4.350 -0.001 0.000 0.269 75 T C -0.521 174.234 174.700 0.091 0.000 0.952 75 T CA -0.449 61.692 62.100 0.069 0.000 1.040 75 T CB 1.999 70.898 68.868 0.052 0.000 1.352 75 T HN -0.162 nan 8.240 nan 0.000 0.554 76 S N 1.690 117.485 115.700 0.158 0.000 2.577 76 S HA 0.357 4.827 4.470 -0.001 0.000 0.294 76 S C 0.956 175.615 174.600 0.099 0.000 1.161 76 S CA -0.692 57.553 58.200 0.076 0.000 1.143 76 S CB 0.139 63.337 63.200 -0.003 0.000 0.991 76 S HN 0.571 nan 8.310 nan 0.000 0.475 77 L N 4.235 125.493 121.223 0.059 0.000 2.079 77 L HA -0.048 4.292 4.340 -0.001 0.000 0.210 77 L C 1.806 178.652 176.870 -0.039 0.000 1.081 77 L CA 1.943 56.804 54.840 0.036 0.000 0.752 77 L CB -0.484 41.562 42.059 -0.023 0.000 0.896 77 L HN 0.587 nan 8.230 nan 0.000 0.433 78 D N -1.066 119.287 120.400 -0.079 0.000 2.149 78 D HA -0.232 4.407 4.640 -0.001 0.000 0.198 78 D C 2.326 178.535 176.300 -0.152 0.000 0.990 78 D CA 1.073 55.004 54.000 -0.116 0.000 0.839 78 D CB -0.084 40.661 40.800 -0.091 0.000 0.948 78 D HN 0.310 nan 8.370 nan 0.000 0.460 79 R N -0.883 119.485 120.500 -0.220 0.000 2.090 79 R HA -0.118 4.221 4.340 -0.001 0.000 0.228 79 R C 1.467 177.479 176.300 -0.481 0.000 1.110 79 R CA 1.084 56.929 56.100 -0.425 0.000 0.973 79 R CB 0.033 29.910 30.300 -0.705 0.000 0.869 79 R HN 0.235 nan 8.270 nan 0.000 0.440 80 Y N 0.456 120.734 120.300 -0.037 0.000 2.498 80 Y HA 0.141 4.690 4.550 -0.001 0.000 0.259 80 Y C 0.191 176.081 175.900 -0.017 0.000 1.086 80 Y CA -0.233 57.850 58.100 -0.028 0.000 1.287 80 Y CB 0.163 38.606 38.460 -0.028 0.000 1.146 80 Y HN -0.063 nan 8.280 nan 0.000 0.523 81 K N 1.305 121.759 120.400 0.089 0.000 2.436 81 K HA 0.302 4.622 4.320 -0.001 0.000 0.275 81 K C 0.605 177.231 176.600 0.044 0.000 0.999 81 K CA 0.091 56.445 56.287 0.111 0.000 0.980 81 K CB 0.592 33.079 32.500 -0.022 0.000 0.919 81 K HN 0.141 nan 8.250 nan 0.000 0.484 82 G N 2.591 111.453 108.800 0.103 0.000 2.491 82 G HA2 0.193 4.152 3.960 -0.001 0.000 0.242 82 G HA3 0.193 4.152 3.960 -0.001 0.000 0.242 82 G C -0.778 174.086 174.900 -0.060 0.000 1.266 82 G CA -0.855 44.182 45.100 -0.105 0.000 0.844 82 G HN 0.653 nan 8.290 nan 0.000 0.571 83 R N 0.533 120.923 120.500 -0.184 0.000 2.483 83 R HA 0.272 4.612 4.340 -0.001 0.000 0.303 83 R C -0.907 175.419 176.300 0.045 0.000 0.987 83 R CA -0.647 55.392 56.100 -0.100 0.000 0.881 83 R CB 1.738 31.830 30.300 -0.346 0.000 1.177 83 R HN 0.521 nan 8.270 nan 0.000 0.451 84 C N 5.359 124.711 119.300 0.087 0.000 2.520 84 C HA 0.168 4.627 4.460 -0.001 0.000 0.369 84 C C 1.075 176.165 174.990 0.167 0.000 1.244 84 C CA -0.413 58.683 59.018 0.130 0.000 1.677 84 C CB -1.274 26.561 27.740 0.158 0.000 2.324 84 C HN 0.983 nan 8.230 nan 0.000 0.557 85 Y N 1.970 122.352 120.300 0.137 0.000 2.444 85 Y HA 0.523 5.073 4.550 -0.001 0.000 0.249 85 Y C 0.272 176.246 175.900 0.123 0.000 1.134 85 Y CA -0.414 57.744 58.100 0.097 0.000 1.261 85 Y CB -0.011 38.569 38.460 0.199 0.000 1.143 85 Y HN 0.516 nan 8.280 nan 0.000 0.523 86 D N 0.466 120.782 120.400 -0.140 0.000 2.769 86 D HA 0.456 5.096 4.640 -0.001 0.000 0.219 86 D C -1.652 174.756 176.300 0.180 0.000 1.245 86 D CA -0.425 53.586 54.000 0.018 0.000 0.801 86 D CB 1.996 42.714 40.800 -0.136 0.000 1.598 86 D HN 0.167 nan 8.370 nan 0.000 0.485 87 I N 1.896 122.595 120.570 0.216 0.000 2.478 87 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 87 I C -0.251 176.001 176.117 0.225 0.000 1.042 87 I CA -0.669 60.751 61.300 0.200 0.000 1.067 87 I CB 2.150 40.199 38.000 0.081 0.000 1.233 87 I HN 0.145 nan 8.210 nan 0.000 0.431 88 E N 7.553 127.916 120.200 0.272 0.000 2.166 88 E HA 0.408 4.757 4.350 -0.001 0.000 0.275 88 E C -2.395 174.340 176.600 0.226 0.000 0.941 88 E CA -1.893 54.650 56.400 0.239 0.000 0.784 88 E CB 1.852 31.718 29.700 0.278 0.000 1.115 88 E HN 0.258 nan 8.360 nan 0.000 0.399 89 P HA 0.046 nan 4.420 nan 0.000 0.274 89 P C -0.643 176.649 177.300 -0.013 0.000 1.231 89 P CA -0.305 62.831 63.100 0.061 0.000 0.790 89 P CB 0.881 32.614 31.700 0.056 0.000 0.951 90 V N 4.468 124.313 119.914 -0.115 0.000 2.383 90 V HA 0.223 4.343 4.120 -0.001 0.000 0.275 90 V C -2.006 174.048 176.094 -0.066 0.000 1.036 90 V CA -1.849 60.410 62.300 -0.068 0.000 0.889 90 V CB 0.663 32.441 31.823 -0.075 0.000 0.985 90 V HN 0.523 nan 8.190 nan 0.000 0.459 91 P HA 0.252 nan 4.420 nan 0.000 0.263 91 P C 0.914 178.197 177.300 -0.030 0.000 1.195 91 P CA 1.046 64.130 63.100 -0.027 0.000 0.762 91 P CB 0.560 32.250 31.700 -0.017 0.000 0.799 92 G N 1.562 110.343 108.800 -0.032 0.000 2.175 92 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.244 92 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.244 92 G C -0.176 174.701 174.900 -0.038 0.000 0.982 92 G CA -0.389 44.695 45.100 -0.027 0.000 0.641 92 G HN 0.533 nan 8.290 nan 0.000 0.527 93 E N 0.417 120.578 120.200 -0.066 0.000 2.256 93 E HA 0.320 4.670 4.350 -0.001 0.000 0.268 93 E C -0.095 176.428 176.600 -0.130 0.000 0.877 93 E CA -0.667 55.679 56.400 -0.089 0.000 0.757 93 E CB 1.435 31.071 29.700 -0.106 0.000 1.183 93 E HN 0.240 nan 8.360 nan 0.000 0.418 94 D N 0.955 121.297 120.400 -0.097 0.000 2.249 94 D HA -0.083 4.556 4.640 -0.001 0.000 0.205 94 D C 0.602 176.828 176.300 -0.123 0.000 0.962 94 D CA 0.732 54.681 54.000 -0.085 0.000 0.860 94 D CB 0.447 41.227 40.800 -0.034 0.000 0.955 94 D HN 0.219 nan 8.370 nan 0.000 0.505 95 N N 0.136 118.747 118.700 -0.148 0.000 2.466 95 N HA 0.031 4.771 4.740 -0.001 0.000 0.272 95 N C -1.213 174.197 175.510 -0.168 0.000 1.455 95 N CA -0.036 52.953 53.050 -0.100 0.000 0.875 95 N CB 0.612 39.109 38.487 0.017 0.000 1.372 95 N HN -0.060 nan 8.380 nan 0.000 0.492 96 Q N 0.408 119.952 119.800 -0.426 0.000 2.356 96 Q HA 0.413 4.752 4.340 -0.001 0.000 0.270 96 Q C -1.572 174.074 176.000 -0.590 0.000 1.058 96 Q CA -0.671 54.954 55.803 -0.297 0.000 0.802 96 Q CB 1.794 30.446 28.738 -0.144 0.000 1.303 96 Q HN 0.226 nan 8.270 nan 0.000 0.444 97 Y N 1.315 121.610 120.300 -0.008 0.000 2.553 97 Y HA 0.442 4.992 4.550 -0.001 0.000 0.347 97 Y C -0.358 175.527 175.900 -0.025 0.000 1.019 97 Y CA -1.131 56.963 58.100 -0.008 0.000 1.032 97 Y CB 1.423 39.870 38.460 -0.022 0.000 1.284 97 Y HN 0.423 nan 8.280 nan 0.000 0.466 98 I N 2.665 123.311 120.570 0.126 0.000 2.297 98 I HA 0.436 4.606 4.170 -0.001 0.000 0.291 98 I C 0.110 176.177 176.117 -0.084 0.000 1.033 98 I CA -0.675 60.603 61.300 -0.037 0.000 1.253 98 I CB 0.336 38.293 38.000 -0.073 0.000 1.396 98 I HN 0.693 nan 8.210 nan 0.000 0.476 99 A N 7.491 130.246 122.820 -0.108 0.000 2.274 99 A HA 0.608 4.928 4.320 -0.001 0.000 0.309 99 A C -1.137 176.358 177.584 -0.147 0.000 1.226 99 A CA -0.349 51.650 52.037 -0.063 0.000 0.853 99 A CB 0.243 19.220 19.000 -0.040 0.000 1.146 99 A HN 0.541 nan 8.150 nan 0.000 0.518 100 Y N 1.704 121.958 120.300 -0.076 0.000 2.328 100 Y HA 0.475 5.025 4.550 -0.001 0.000 0.337 100 Y C 0.098 175.861 175.900 -0.230 0.000 1.008 100 Y CA -0.325 57.664 58.100 -0.185 0.000 1.129 100 Y CB 1.823 39.941 38.460 -0.569 0.000 1.185 100 Y HN 0.395 nan 8.280 nan 0.000 0.476 101 V N 3.155 123.216 119.914 0.245 0.000 2.540 101 V HA 0.782 4.901 4.120 -0.001 0.000 0.302 101 V C -0.343 175.910 176.094 0.265 0.000 1.035 101 V CA -1.060 61.352 62.300 0.185 0.000 0.873 101 V CB 1.609 33.465 31.823 0.055 0.000 0.992 101 V HN 0.841 nan 8.190 nan 0.000 0.428 102 A N 4.350 127.283 122.820 0.187 0.000 2.288 102 A HA 0.878 5.197 4.320 -0.001 0.000 0.320 102 A C -1.248 176.240 177.584 -0.160 0.000 1.217 102 A CA -0.328 51.763 52.037 0.091 0.000 0.840 102 A CB 0.537 19.606 19.000 0.115 0.000 1.179 102 A HN 0.728 nan 8.150 nan 0.000 0.504 106 D N 1.666 122.151 120.400 0.142 0.000 2.311 106 D HA -0.056 4.584 4.640 -0.001 0.000 0.212 106 D C 2.022 178.355 176.300 0.056 0.000 0.972 106 D CA 1.267 55.351 54.000 0.140 0.000 0.887 106 D CB 0.019 40.961 40.800 0.236 0.000 0.915 106 D HN 0.432 nan 8.370 nan 0.000 0.497 107 L N -0.864 120.303 121.223 -0.095 0.000 2.376 107 L HA 0.009 4.349 4.340 -0.001 0.000 0.219 107 L C 0.152 176.666 176.870 -0.593 0.000 1.133 107 L CA 0.333 54.920 54.840 -0.421 0.000 0.816 107 L CB -0.134 41.514 42.059 -0.684 0.000 0.933 107 L HN -0.094 nan 8.230 nan 0.000 0.449 108 F N -0.394 119.516 119.950 -0.067 0.000 2.480 108 F HA 0.307 4.834 4.527 -0.001 0.000 0.329 108 F C 0.628 176.456 175.800 0.047 0.000 1.091 108 F CA -1.135 56.819 58.000 -0.076 0.000 0.972 108 F CB 1.072 39.846 39.000 -0.376 0.000 1.150 108 F HN -0.189 nan 8.300 nan 0.000 0.467 109 E N 1.793 122.152 120.200 0.265 0.000 2.290 109 E HA 0.120 4.470 4.350 -0.001 0.000 0.277 109 E C -0.770 175.969 176.600 0.231 0.000 1.035 109 E CA -0.569 55.941 56.400 0.182 0.000 0.873 109 E CB 0.556 30.318 29.700 0.104 0.000 1.029 109 E HN 0.499 nan 8.360 nan 0.000 0.419 110 E N 2.612 122.887 120.200 0.126 0.000 2.558 110 E HA 0.129 4.479 4.350 -0.001 0.000 0.255 110 E C 0.897 177.275 176.600 -0.370 0.000 0.968 110 E CA 1.406 57.778 56.400 -0.047 0.000 0.939 110 E CB 0.440 30.111 29.700 -0.048 0.000 0.921 110 E HN 0.813 nan 8.360 nan 0.000 0.477 111 G N 2.662 110.828 108.800 -1.057 0.000 2.155 111 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.257 111 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.257 111 G C 0.335 174.763 174.900 -0.787 0.000 0.983 111 G CA 0.463 44.683 45.100 -1.466 0.000 0.676 111 G HN 0.566 nan 8.290 nan 0.000 0.528 112 S N -0.389 115.104 115.700 -0.344 0.000 2.577 112 S HA 0.537 5.007 4.470 -0.001 0.000 0.294 112 S C 1.536 176.282 174.600 0.242 0.000 1.161 112 S CA 0.135 58.363 58.200 0.047 0.000 1.143 112 S CB 1.214 64.452 63.200 0.063 0.000 0.991 112 S HN 0.566 nan 8.310 nan 0.000 0.475 113 V N 4.790 124.833 119.914 0.215 0.000 2.392 113 V HA -0.142 3.977 4.120 -0.001 0.000 0.249 113 V C 2.620 178.590 176.094 -0.207 0.000 1.059 113 V CA 2.509 64.739 62.300 -0.116 0.000 1.051 113 V CB -1.062 30.394 31.823 -0.611 0.000 0.658 113 V HN 0.840 nan 8.190 nan 0.000 0.455 114 T N 0.061 114.554 114.554 -0.101 0.000 2.653 114 T HA -0.285 4.065 4.350 -0.001 0.000 0.268 114 T C 1.925 176.699 174.700 0.124 0.000 1.035 114 T CA 2.084 64.202 62.100 0.030 0.000 1.154 114 T CB -0.504 68.422 68.868 0.098 0.000 0.862 114 T HN 0.584 nan 8.240 nan 0.000 0.441 115 N N 0.425 119.217 118.700 0.152 0.000 2.142 115 N HA -0.078 4.662 4.740 -0.001 0.000 0.186 115 N C 2.128 177.807 175.510 0.281 0.000 1.023 115 N CA 1.197 54.362 53.050 0.192 0.000 0.852 115 N CB -0.230 38.371 38.487 0.189 0.000 0.998 115 N HN 0.408 nan 8.380 nan 0.000 0.424 116 M N -0.236 119.580 119.600 0.361 0.000 2.080 116 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 116 M C 1.557 178.059 176.300 0.336 0.000 1.068 116 M CA 1.585 57.124 55.300 0.399 0.000 1.109 116 M CB -0.190 32.568 32.600 0.264 0.000 1.342 116 M HN 0.031 nan 8.290 nan 0.000 0.405 117 F N 0.582 120.546 119.950 0.023 0.000 2.171 117 F HA -0.159 4.368 4.527 -0.001 0.000 0.300 117 F C 2.537 178.373 175.800 0.059 0.000 1.090 117 F CA 1.763 59.772 58.000 0.016 0.000 1.293 117 F CB -1.314 37.682 39.000 -0.006 0.000 1.013 117 F HN 0.195 nan 8.300 nan 0.000 0.486 118 T N -1.121 113.584 114.554 0.252 0.000 2.720 118 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 118 T C 2.362 177.129 174.700 0.112 0.000 1.037 118 T CA 1.738 63.935 62.100 0.161 0.000 1.144 118 T CB -0.436 68.511 68.868 0.131 0.000 0.864 118 T HN 0.151 nan 8.240 nan 0.000 0.444 119 S N 0.811 116.566 115.700 0.091 0.000 2.335 119 S HA 0.072 4.542 4.470 -0.001 0.000 0.216 119 S C 2.074 176.699 174.600 0.042 0.000 1.032 119 S CA 0.884 59.097 58.200 0.022 0.000 1.000 119 S CB -0.341 62.803 63.200 -0.094 0.000 0.928 119 S HN 0.402 nan 8.310 nan 0.000 0.434 120 I N 1.436 122.015 120.570 0.014 0.000 2.394 120 I HA -0.067 4.102 4.170 -0.001 0.000 0.251 120 I C 1.646 177.918 176.117 0.260 0.000 1.136 120 I CA 1.025 62.358 61.300 0.057 0.000 1.425 120 I CB -0.123 37.810 38.000 -0.112 0.000 1.079 120 I HN 0.265 nan 8.210 nan 0.000 0.425 121 V N -3.023 116.981 119.914 0.151 0.000 3.253 121 V HA 0.469 4.589 4.120 -0.001 0.000 0.320 121 V C 1.619 177.813 176.094 0.167 0.000 1.442 121 V CA 0.279 62.717 62.300 0.230 0.000 1.097 121 V CB -0.337 31.383 31.823 -0.172 0.000 1.008 121 V HN 0.219 nan 8.190 nan 0.000 0.463 122 G N 1.884 110.782 108.800 0.164 0.000 2.480 122 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.216 122 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.216 122 G C 1.201 176.203 174.900 0.171 0.000 1.200 122 G CA 1.505 46.690 45.100 0.142 0.000 0.782 122 G HN 0.554 nan 8.290 nan 0.000 0.554 123 N N -0.742 118.083 118.700 0.209 0.000 2.360 123 N HA 0.007 4.747 4.740 -0.001 0.000 0.211 123 N C 2.226 177.942 175.510 0.343 0.000 1.147 123 N CA 0.856 54.054 53.050 0.246 0.000 0.866 123 N CB 0.355 38.988 38.487 0.244 0.000 1.206 123 N HN 0.275 nan 8.380 nan 0.000 0.478 124 V N -1.077 118.982 119.914 0.241 0.000 2.594 124 V HA -0.044 4.076 4.120 -0.001 0.000 0.253 124 V C 1.619 177.750 176.094 0.062 0.000 1.069 124 V CA 1.280 63.590 62.300 0.018 0.000 1.082 124 V CB -1.176 30.432 31.823 -0.359 0.000 0.680 124 V HN -0.064 nan 8.190 nan 0.000 0.469 125 F N 2.426 122.426 119.950 0.083 0.000 2.604 125 F HA 0.297 4.824 4.527 -0.001 0.000 0.298 125 F C 2.290 178.209 175.800 0.198 0.000 1.131 125 F CA 1.100 59.171 58.000 0.118 0.000 1.457 125 F CB -0.636 38.416 39.000 0.087 0.000 1.095 125 F HN 0.346 nan 8.300 nan 0.000 0.574 126 G N -1.736 107.270 108.800 0.343 0.000 3.159 126 G HA2 0.049 4.008 3.960 -0.001 0.000 0.232 126 G HA3 0.049 4.008 3.960 -0.001 0.000 0.232 126 G C 0.119 175.101 174.900 0.136 0.000 1.116 126 G CA -0.216 45.011 45.100 0.211 0.000 0.767 126 G HN 0.019 nan 8.290 nan 0.000 0.547 127 F N 1.591 121.549 119.950 0.014 0.000 2.578 127 F HA 0.193 4.720 4.527 -0.001 0.000 0.376 127 F C 1.765 177.558 175.800 -0.012 0.000 1.085 127 F CA 0.203 58.192 58.000 -0.018 0.000 1.260 127 F CB 1.111 40.070 39.000 -0.068 0.000 1.095 127 F HN -0.047 nan 8.300 nan 0.000 0.573 128 K N 2.759 123.171 120.400 0.019 0.000 2.147 128 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 128 K C 1.991 178.634 176.600 0.071 0.000 1.049 128 K CA 1.240 57.540 56.287 0.021 0.000 0.936 128 K CB -0.157 32.323 32.500 -0.033 0.000 0.722 128 K HN 0.718 nan 8.250 nan 0.000 0.446 129 A N 1.244 124.146 122.820 0.137 0.000 2.172 129 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 129 A C 0.801 178.423 177.584 0.064 0.000 1.154 129 A CA 0.653 52.756 52.037 0.111 0.000 0.701 129 A CB -0.542 18.553 19.000 0.158 0.000 0.789 129 A HN 0.262 nan 8.150 nan 0.000 0.465 130 L N -6.136 115.129 121.223 0.070 0.000 2.341 130 L HA 0.691 5.031 4.340 -0.001 0.000 0.267 130 L C 0.545 177.447 176.870 0.054 0.000 1.009 130 L CA -0.803 54.057 54.840 0.033 0.000 0.819 130 L CB 1.416 43.461 42.059 -0.024 0.000 1.323 130 L HN -0.044 nan 8.230 nan 0.000 0.425 131 R N 1.181 121.712 120.500 0.051 0.000 2.206 131 R HA 0.689 5.029 4.340 -0.001 0.000 0.198 131 R C -0.076 176.275 176.300 0.085 0.000 0.986 131 R CA 0.595 56.727 56.100 0.054 0.000 1.029 131 R CB 0.585 30.911 30.300 0.043 0.000 0.966 131 R HN 0.852 nan 8.270 nan 0.000 0.487 132 A N 0.814 123.709 122.820 0.125 0.000 2.605 132 A HA 0.601 4.921 4.320 -0.001 0.000 0.294 132 A C -2.098 175.583 177.584 0.161 0.000 1.062 132 A CA -0.612 51.585 52.037 0.267 0.000 0.682 132 A CB 1.664 20.788 19.000 0.208 0.000 1.278 132 A HN 0.043 nan 8.150 nan 0.000 0.410 133 L N 0.687 122.000 121.223 0.150 0.000 2.526 133 L HA 0.768 5.107 4.340 -0.001 0.000 0.263 133 L C -0.790 175.999 176.870 -0.135 0.000 0.943 133 L CA -0.071 54.660 54.840 -0.182 0.000 0.859 133 L CB 1.921 43.606 42.059 -0.623 0.000 1.313 133 L HN 0.828 nan 8.230 nan 0.000 0.406 134 R N 4.218 124.730 120.500 0.019 0.000 2.514 134 R HA 0.509 4.848 4.340 -0.001 0.000 0.296 134 R C -1.760 174.606 176.300 0.110 0.000 1.012 134 R CA -0.906 55.279 56.100 0.142 0.000 0.897 134 R CB 1.692 32.048 30.300 0.094 0.000 1.184 134 R HN 0.675 nan 8.270 nan 0.000 0.440 135 L N 4.806 126.124 121.223 0.158 0.000 2.385 135 L HA 0.171 4.510 4.340 -0.001 0.000 0.281 135 L C 0.886 177.657 176.870 -0.165 0.000 1.106 135 L CA 0.673 55.420 54.840 -0.155 0.000 0.856 135 L CB 0.867 42.826 42.059 -0.166 0.000 1.186 135 L HN 0.681 nan 8.230 nan 0.000 0.453 136 E N 2.308 122.314 120.200 -0.324 0.000 2.140 136 E HA 0.077 4.426 4.350 -0.001 0.000 0.191 136 E C -0.195 176.207 176.600 -0.329 0.000 0.973 136 E CA 0.538 56.710 56.400 -0.379 0.000 0.829 136 E CB 0.393 29.582 29.700 -0.851 0.000 0.781 136 E HN 0.677 nan 8.360 nan 0.000 0.466 137 D N -1.132 119.083 120.400 -0.308 0.000 2.648 137 D HA 0.379 5.018 4.640 -0.001 0.000 0.244 137 D C -1.539 174.840 176.300 0.132 0.000 1.244 137 D CA -0.445 53.535 54.000 -0.033 0.000 0.772 137 D CB 1.418 42.233 40.800 0.025 0.000 1.379 137 D HN -0.159 nan 8.370 nan 0.000 0.428 138 L N 1.467 122.772 121.223 0.136 0.000 2.410 138 L HA 0.509 4.849 4.340 -0.001 0.000 0.270 138 L C -0.147 176.638 176.870 -0.142 0.000 0.983 138 L CA -0.924 53.891 54.840 -0.041 0.000 0.822 138 L CB 2.200 44.192 42.059 -0.112 0.000 1.285 138 L HN 0.167 nan 8.230 nan 0.000 0.409 139 R N 4.340 124.516 120.500 -0.540 0.000 2.205 139 R HA 0.359 4.698 4.340 -0.001 0.000 0.342 139 R C -0.900 175.189 176.300 -0.353 0.000 1.058 139 R CA -0.609 55.196 56.100 -0.492 0.000 0.904 139 R CB 0.433 30.280 30.300 -0.754 0.000 1.089 139 R HN 0.431 nan 8.270 nan 0.000 0.471 140 I N 7.853 128.221 120.570 -0.336 0.000 2.301 140 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 140 I C -1.967 174.001 176.117 -0.249 0.000 1.046 140 I CA -2.891 58.243 61.300 -0.277 0.000 1.282 140 I CB 0.905 38.696 38.000 -0.348 0.000 1.409 140 I HN 0.254 nan 8.210 nan 0.000 0.484 141 P HA 0.237 nan 4.420 nan 0.000 0.275 141 P C -2.238 175.047 177.300 -0.025 0.000 1.228 141 P CA -1.512 61.540 63.100 -0.081 0.000 0.786 141 P CB 0.488 32.168 31.700 -0.034 0.000 0.927 142 P HA -0.243 nan 4.420 nan 0.000 0.218 142 P C 1.493 178.837 177.300 0.073 0.000 1.154 142 P CA 2.451 65.568 63.100 0.029 0.000 0.872 142 P CB -0.490 31.234 31.700 0.040 0.000 0.790 143 A N -2.334 120.536 122.820 0.083 0.000 2.019 143 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 143 A C 2.189 179.891 177.584 0.196 0.000 1.164 143 A CA 1.375 53.480 52.037 0.114 0.000 0.644 143 A CB -1.595 17.462 19.000 0.096 0.000 0.805 143 A HN 0.164 nan 8.150 nan 0.000 0.449 144 Y N -0.138 120.191 120.300 0.049 0.000 2.347 144 Y HA 0.011 4.561 4.550 -0.001 0.000 0.294 144 Y C 2.349 178.387 175.900 0.231 0.000 1.117 144 Y CA 0.835 58.999 58.100 0.106 0.000 1.184 144 Y CB -0.271 38.208 38.460 0.031 0.000 1.047 144 Y HN 0.046 nan 8.280 nan 0.000 0.546 145 V N 0.782 120.766 119.914 0.117 0.000 2.324 145 V HA -0.334 3.785 4.120 -0.001 0.000 0.250 145 V C 2.255 178.455 176.094 0.176 0.000 1.060 145 V CA 2.102 64.457 62.300 0.092 0.000 1.042 145 V CB -0.526 31.343 31.823 0.077 0.000 0.650 145 V HN 0.235 nan 8.190 nan 0.000 0.450 146 K N 0.499 120.975 120.400 0.127 0.000 2.442 146 K HA -0.077 4.243 4.320 -0.001 0.000 0.198 146 K C 2.097 178.730 176.600 0.056 0.000 1.042 146 K CA 1.518 57.862 56.287 0.095 0.000 0.958 146 K CB -0.747 31.798 32.500 0.076 0.000 0.766 146 K HN 0.768 nan 8.250 nan 0.000 0.474 147 T N -2.083 112.478 114.554 0.012 0.000 3.113 147 T HA 0.077 4.427 4.350 -0.001 0.000 0.256 147 T C 0.528 175.032 174.700 -0.326 0.000 1.131 147 T CA -0.104 61.895 62.100 -0.168 0.000 1.074 147 T CB -0.235 68.465 68.868 -0.281 0.000 0.944 147 T HN -0.163 nan 8.240 nan 0.000 0.516 148 F N 0.600 120.463 119.950 -0.144 0.000 2.421 148 F HA 0.524 5.051 4.527 -0.001 0.000 0.337 148 F C 1.368 177.124 175.800 -0.073 0.000 1.105 148 F CA -1.367 56.559 58.000 -0.124 0.000 1.049 148 F CB 1.532 40.443 39.000 -0.148 0.000 1.139 148 F HN -0.260 nan 8.300 nan 0.000 0.479 149 V N 2.395 122.358 119.914 0.082 0.000 2.332 149 V HA -0.033 4.086 4.120 -0.001 0.000 0.248 149 V C 1.404 177.525 176.094 0.044 0.000 1.055 149 V CA 1.605 63.928 62.300 0.037 0.000 1.038 149 V CB -1.365 30.460 31.823 0.004 0.000 0.651 149 V HN 1.163 nan 8.190 nan 0.000 0.450 153 H N -0.863 118.248 119.070 0.067 0.000 1.855 153 H HA 0.485 5.041 4.556 -0.001 0.000 0.178 153 H C 0.981 176.338 175.328 0.048 0.000 0.923 153 H CA 1.055 57.165 56.048 0.104 0.000 0.993 153 H CB 0.581 30.505 29.762 0.270 0.000 1.078 153 H HN 0.293 nan 8.280 nan 0.000 0.349 154 G N 1.136 110.010 108.800 0.124 0.000 2.707 154 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.686 154 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.686 154 G C 0.729 175.646 174.900 0.028 0.000 1.315 154 G CA -0.056 45.061 45.100 0.029 0.000 0.832 154 G HN 0.198 nan 8.290 nan 0.000 0.573 155 I N 0.283 120.851 120.570 -0.003 0.000 2.127 155 I HA -0.268 3.902 4.170 -0.001 0.000 0.241 155 I C 2.998 179.135 176.117 0.033 0.000 1.075 155 I CA 2.412 63.709 61.300 -0.005 0.000 1.334 155 I CB -0.305 37.690 38.000 -0.008 0.000 1.040 155 I HN 0.628 nan 8.210 nan 0.000 0.405 156 Q N 0.135 119.972 119.800 0.062 0.000 2.050 156 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 156 Q C 2.305 178.382 176.000 0.128 0.000 0.980 156 Q CA 1.559 57.422 55.803 0.100 0.000 0.840 156 Q CB -0.695 28.097 28.738 0.090 0.000 0.898 156 Q HN 0.353 nan 8.270 nan 0.000 0.424 157 V N 0.799 120.794 119.914 0.136 0.000 2.407 157 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 157 V C 2.213 178.435 176.094 0.213 0.000 1.055 157 V CA 2.030 64.443 62.300 0.188 0.000 1.049 157 V CB -0.574 31.396 31.823 0.246 0.000 0.662 157 V HN 0.457 nan 8.190 nan 0.000 0.455 158 E N 0.371 120.643 120.200 0.120 0.000 2.038 158 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 158 E C 2.490 179.109 176.600 0.033 0.000 1.000 158 E CA 1.470 57.833 56.400 -0.062 0.000 0.803 158 E CB -0.096 29.354 29.700 -0.418 0.000 0.750 158 E HN 0.500 nan 8.360 nan 0.000 0.448 159 R N 0.330 120.827 120.500 -0.004 0.000 2.091 159 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 159 R C 2.038 178.257 176.300 -0.135 0.000 1.136 159 R CA 1.583 57.614 56.100 -0.115 0.000 0.959 159 R CB -0.205 30.062 30.300 -0.056 0.000 0.856 159 R HN 0.286 nan 8.270 nan 0.000 0.437 160 D N 0.379 120.843 120.400 0.107 0.000 2.117 160 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 160 D C 1.685 178.065 176.300 0.134 0.000 0.987 160 D CA 1.256 55.373 54.000 0.196 0.000 0.829 160 D CB 0.010 40.937 40.800 0.211 0.000 0.961 160 D HN 0.201 nan 8.370 nan 0.000 0.460 161 K N 0.018 120.513 120.400 0.158 0.000 2.103 161 K HA 0.060 4.380 4.320 -0.001 0.000 0.204 161 K C 2.163 178.835 176.600 0.120 0.000 1.052 161 K CA 0.363 56.731 56.287 0.135 0.000 0.945 161 K CB 0.077 32.654 32.500 0.128 0.000 0.722 161 K HN 0.143 nan 8.250 nan 0.000 0.443 162 L N 0.497 121.804 121.223 0.140 0.000 2.313 162 L HA -0.028 4.312 4.340 -0.001 0.000 0.214 162 L C 0.691 177.531 176.870 -0.051 0.000 1.119 162 L CA 0.242 55.125 54.840 0.072 0.000 0.809 162 L CB -0.457 41.646 42.059 0.073 0.000 0.933 162 L HN 0.409 nan 8.230 nan 0.000 0.449 163 N N 1.046 119.670 118.700 -0.128 0.000 2.758 163 N HA -0.181 4.559 4.740 -0.001 0.000 0.248 163 N C -0.537 174.757 175.510 -0.360 0.000 1.076 163 N CA 0.356 53.308 53.050 -0.163 0.000 0.696 163 N CB -0.399 38.100 38.487 0.021 0.000 0.979 163 N HN 0.362 nan 8.380 nan 0.000 0.550 164 K N 1.404 121.399 120.400 -0.675 0.000 2.413 164 K HA 0.408 4.727 4.320 -0.001 0.000 0.257 164 K C -1.417 174.765 176.600 -0.696 0.000 0.946 164 K CA -0.337 55.661 56.287 -0.481 0.000 0.823 164 K CB 1.072 33.416 32.500 -0.259 0.000 1.109 164 K HN 0.110 nan 8.250 nan 0.000 0.427 165 Y N -0.612 119.699 120.300 0.018 0.000 2.562 165 Y HA 0.441 4.991 4.550 -0.001 0.000 0.345 165 Y C 0.994 176.904 175.900 0.016 0.000 1.045 165 Y CA -0.784 57.328 58.100 0.020 0.000 1.028 165 Y CB 2.556 41.029 38.460 0.022 0.000 1.297 165 Y HN 0.755 nan 8.280 nan 0.000 0.463 166 G N 1.403 110.313 108.800 0.183 0.000 2.157 166 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.239 166 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.239 166 G C -0.238 174.708 174.900 0.076 0.000 0.982 166 G CA 0.128 45.296 45.100 0.113 0.000 0.650 166 G HN 0.901 nan 8.290 nan 0.000 0.527 167 R N -1.202 119.336 120.500 0.064 0.000 2.712 167 R HA 0.632 4.971 4.340 -0.001 0.000 0.272 167 R C 0.420 176.741 176.300 0.035 0.000 1.032 167 R CA -0.503 55.626 56.100 0.047 0.000 0.874 167 R CB 0.179 30.501 30.300 0.037 0.000 1.256 167 R HN 0.998 nan 8.270 nan 0.000 0.468 168 G N 1.453 110.275 108.800 0.038 0.000 2.559 168 G HA2 0.286 4.245 3.960 -0.001 0.000 0.235 168 G HA3 0.286 4.245 3.960 -0.001 0.000 0.235 168 G C -0.072 174.834 174.900 0.009 0.000 1.266 168 G CA -0.681 44.433 45.100 0.023 0.000 0.847 168 G HN 0.382 nan 8.290 nan 0.000 0.583 169 L N 0.147 121.370 121.223 0.000 0.000 2.421 169 L HA 0.462 4.802 4.340 -0.001 0.000 0.263 169 L C 0.200 177.098 176.870 0.047 0.000 1.122 169 L CA -0.543 54.303 54.840 0.011 0.000 0.804 169 L CB 1.051 43.157 42.059 0.079 0.000 1.150 169 L HN 0.233 nan 8.230 nan 0.000 0.457 170 L N 1.143 122.392 121.223 0.044 0.000 2.356 170 L HA 0.686 5.025 4.340 -0.001 0.000 0.277 170 L C 0.202 177.150 176.870 0.129 0.000 0.996 170 L CA -0.268 54.632 54.840 0.099 0.000 0.822 170 L CB 1.817 43.917 42.059 0.067 0.000 1.256 170 L HN 0.720 nan 8.230 nan 0.000 0.413 171 G N 0.766 109.655 108.800 0.148 0.000 3.140 171 G HA2 0.658 4.618 3.960 -0.001 0.000 0.271 171 G HA3 0.658 4.618 3.960 -0.001 0.000 0.271 171 G C -1.757 173.166 174.900 0.039 0.000 1.370 171 G CA -0.563 44.593 45.100 0.094 0.000 1.014 171 G HN 0.682 nan 8.290 nan 0.000 0.541 172 C N -0.094 119.169 119.300 -0.061 0.000 3.198 172 C HA 0.553 5.012 4.460 -0.001 0.000 0.438 172 C C -0.332 174.608 174.990 -0.084 0.000 0.952 172 C CA -0.547 58.454 59.018 -0.028 0.000 1.216 172 C CB 0.205 27.956 27.740 0.019 0.000 1.594 172 C HN 0.854 nan 8.230 nan 0.000 0.598 173 T N 7.275 121.802 114.554 -0.044 0.000 2.794 173 T HA 0.367 4.716 4.350 -0.001 0.000 0.296 173 T C 0.700 175.389 174.700 -0.017 0.000 0.949 173 T CA -0.211 61.874 62.100 -0.025 0.000 1.101 173 T CB 0.282 69.168 68.868 0.030 0.000 0.905 173 T HN 0.586 nan 8.240 nan 0.000 0.516 174 I N 3.937 124.484 120.570 -0.039 0.000 2.752 174 I HA 0.163 4.332 4.170 -0.001 0.000 0.287 174 I C 0.723 176.810 176.117 -0.051 0.000 1.188 174 I CA 0.308 61.527 61.300 -0.136 0.000 1.427 174 I CB -0.090 37.606 38.000 -0.505 0.000 1.365 174 I HN 0.478 nan 8.210 nan 0.000 0.585 175 K N 6.064 126.433 120.400 -0.052 0.000 2.482 175 K HA 0.552 4.872 4.320 -0.001 0.000 0.257 175 K C -2.469 174.129 176.600 -0.004 0.000 0.969 175 K CA -1.572 54.719 56.287 0.005 0.000 0.842 175 K CB 1.697 34.214 32.500 0.028 0.000 1.359 175 K HN 0.294 nan 8.250 nan 0.000 0.441 176 P HA 0.147 nan 4.420 nan 0.000 0.270 176 P C 0.272 177.598 177.300 0.043 0.000 1.223 176 P CA -0.180 62.930 63.100 0.017 0.000 0.785 176 P CB 0.886 32.579 31.700 -0.012 0.000 0.923 177 K N 0.207 120.632 120.400 0.041 0.000 2.034 177 K HA -0.096 4.223 4.320 -0.001 0.000 0.214 177 K C 0.808 177.468 176.600 0.099 0.000 1.051 177 K CA 1.311 57.643 56.287 0.075 0.000 0.931 177 K CB -0.332 32.196 32.500 0.046 0.000 0.715 177 K HN 0.399 nan 8.250 nan 0.000 0.446 178 L N -2.037 119.173 121.223 -0.023 0.000 2.333 178 L HA 0.421 4.761 4.340 -0.001 0.000 0.263 178 L C 0.777 177.317 176.870 -0.550 0.000 1.014 178 L CA -0.340 54.366 54.840 -0.224 0.000 0.820 178 L CB 2.193 44.155 42.059 -0.161 0.000 1.352 178 L HN 0.495 nan 8.230 nan 0.000 0.421 179 G N 1.026 109.000 108.800 -1.377 0.000 2.218 179 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.216 179 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.216 179 G C -0.169 174.531 174.900 -0.334 0.000 0.994 179 G CA -0.549 43.995 45.100 -0.926 0.000 0.637 179 G HN 0.315 nan 8.290 nan 0.000 0.505 180 L N 2.398 123.577 121.223 -0.073 0.000 2.371 180 L HA 0.547 4.886 4.340 -0.001 0.000 0.272 180 L C 1.515 178.580 176.870 0.326 0.000 1.124 180 L CA -0.023 54.920 54.840 0.171 0.000 0.816 180 L CB 1.409 43.641 42.059 0.288 0.000 1.129 180 L HN 0.465 nan 8.230 nan 0.000 0.448 181 S N 1.707 117.542 115.700 0.225 0.000 2.614 181 S HA 0.272 4.742 4.470 -0.001 0.000 0.265 181 S C 1.082 175.795 174.600 0.188 0.000 1.303 181 S CA -0.142 58.176 58.200 0.196 0.000 1.000 181 S CB 1.536 64.792 63.200 0.093 0.000 0.935 181 S HN 0.709 nan 8.310 nan 0.000 0.551 182 A N 1.593 124.503 122.820 0.151 0.000 1.883 182 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 182 A C 2.179 179.784 177.584 0.035 0.000 1.186 182 A CA 2.010 54.167 52.037 0.200 0.000 0.624 182 A CB -1.045 18.159 19.000 0.341 0.000 0.822 182 A HN 0.967 nan 8.150 nan 0.000 0.444 183 K N -0.697 119.461 120.400 -0.403 0.000 2.097 183 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 183 K C 1.681 178.095 176.600 -0.312 0.000 1.050 183 K CA 1.476 57.223 56.287 -0.900 0.000 0.938 183 K CB -0.173 31.724 32.500 -1.005 0.000 0.718 183 K HN 0.405 nan 8.250 nan 0.000 0.442 184 N N -0.107 118.526 118.700 -0.112 0.000 2.244 184 N HA -0.157 4.582 4.740 -0.001 0.000 0.183 184 N C 1.467 177.005 175.510 0.047 0.000 1.016 184 N CA 0.927 53.967 53.050 -0.016 0.000 0.866 184 N CB -0.276 38.224 38.487 0.022 0.000 0.980 184 N HN 0.251 nan 8.380 nan 0.000 0.430 185 Y N 1.165 121.465 120.300 -0.001 0.000 2.145 185 Y HA -0.108 4.442 4.550 -0.001 0.000 0.286 185 Y C 2.456 178.366 175.900 0.017 0.000 1.145 185 Y CA 1.860 59.985 58.100 0.041 0.000 1.148 185 Y CB -0.646 37.867 38.460 0.088 0.000 0.981 185 Y HN 0.071 nan 8.280 nan 0.000 0.507 186 G N -0.630 108.270 108.800 0.166 0.000 2.422 186 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 186 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 186 G C 1.735 176.687 174.900 0.086 0.000 1.140 186 G CA 0.833 46.004 45.100 0.118 0.000 0.775 186 G HN 0.351 nan 8.290 nan 0.000 0.545 187 R N 0.579 121.102 120.500 0.040 0.000 2.070 187 R HA 0.056 4.395 4.340 -0.001 0.000 0.233 187 R C 2.805 179.149 176.300 0.073 0.000 1.137 187 R CA 1.605 57.747 56.100 0.071 0.000 0.945 187 R CB -0.499 29.810 30.300 0.015 0.000 0.845 187 R HN 0.224 nan 8.270 nan 0.000 0.430 188 A N 0.532 123.351 122.820 -0.003 0.000 1.902 188 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 188 A C 2.314 179.875 177.584 -0.038 0.000 1.181 188 A CA 1.665 53.674 52.037 -0.047 0.000 0.623 188 A CB -0.615 18.308 19.000 -0.129 0.000 0.818 188 A HN 0.252 nan 8.150 nan 0.000 0.443 189 V N -1.157 118.744 119.914 -0.022 0.000 2.261 189 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 189 V C 2.382 178.516 176.094 0.067 0.000 1.047 189 V CA 2.220 64.536 62.300 0.026 0.000 1.015 189 V CB -1.053 30.774 31.823 0.008 0.000 0.642 189 V HN 0.752 nan 8.190 nan 0.000 0.446 190 Y N 1.501 121.800 120.300 -0.002 0.000 2.114 190 Y HA -0.247 4.303 4.550 -0.001 0.000 0.282 190 Y C 2.553 178.457 175.900 0.008 0.000 1.165 190 Y CA 2.067 60.173 58.100 0.010 0.000 1.148 190 Y CB -0.395 38.076 38.460 0.017 0.000 0.972 190 Y HN 0.284 nan 8.280 nan 0.000 0.504 191 E N -0.423 119.583 120.200 -0.324 0.000 2.110 191 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 191 E C 2.481 178.928 176.600 -0.255 0.000 0.988 191 E CA 1.353 57.512 56.400 -0.401 0.000 0.804 191 E CB -0.872 28.729 29.700 -0.165 0.000 0.745 191 E HN 0.563 nan 8.360 nan 0.000 0.458 192 C N 0.648 119.864 119.300 -0.140 0.000 2.462 192 C HA -0.060 4.399 4.460 -0.001 0.000 0.278 192 C C 2.876 177.811 174.990 -0.091 0.000 1.253 192 C CA 0.335 59.301 59.018 -0.087 0.000 1.713 192 C CB -1.133 26.585 27.740 -0.038 0.000 2.049 192 C HN 0.361 nan 8.230 nan 0.000 0.477 193 L N 1.276 122.456 121.223 -0.073 0.000 2.083 193 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 193 L C 2.885 179.710 176.870 -0.075 0.000 1.083 193 L CA 1.785 56.599 54.840 -0.044 0.000 0.752 193 L CB -0.744 41.326 42.059 0.019 0.000 0.899 193 L HN 0.492 nan 8.230 nan 0.000 0.433 194 R N 0.446 120.852 120.500 -0.156 0.000 2.237 194 R HA -0.054 4.286 4.340 -0.001 0.000 0.219 194 R C 1.869 178.100 176.300 -0.114 0.000 1.080 194 R CA 1.241 57.252 56.100 -0.149 0.000 0.995 194 R CB -0.627 29.478 30.300 -0.326 0.000 0.875 194 R HN 0.247 nan 8.270 nan 0.000 0.462 195 G N -0.569 108.157 108.800 -0.123 0.000 2.985 195 G HA2 0.257 4.217 3.960 -0.001 0.000 0.209 195 G HA3 0.257 4.217 3.960 -0.001 0.000 0.209 195 G C 0.873 175.731 174.900 -0.069 0.000 1.165 195 G CA 0.255 45.299 45.100 -0.094 0.000 0.776 195 G HN 0.578 nan 8.290 nan 0.000 0.541 196 G N -0.727 108.035 108.800 -0.063 0.000 2.273 196 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.162 196 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.162 196 G C 0.268 175.132 174.900 -0.061 0.000 1.006 196 G CA -0.376 44.692 45.100 -0.053 0.000 0.704 196 G HN 0.319 nan 8.290 nan 0.000 0.487 197 L N 1.601 122.788 121.223 -0.060 0.000 2.426 197 L HA 0.316 4.656 4.340 -0.001 0.000 0.271 197 L C 1.153 177.961 176.870 -0.103 0.000 1.169 197 L CA -0.536 54.270 54.840 -0.055 0.000 0.836 197 L CB 0.581 42.626 42.059 -0.023 0.000 1.112 197 L HN 0.033 nan 8.230 nan 0.000 0.465 198 D N 1.817 122.107 120.400 -0.184 0.000 2.162 198 D HA 0.006 4.646 4.640 -0.001 0.000 0.203 198 D C -0.087 175.912 176.300 -0.503 0.000 0.967 198 D CA 1.577 55.321 54.000 -0.427 0.000 0.840 198 D CB 0.260 40.645 40.800 -0.692 0.000 0.972 198 D HN 0.152 nan 8.370 nan 0.000 0.482 199 F N -0.208 119.728 119.950 -0.023 0.000 2.599 199 F HA 0.299 4.826 4.527 -0.001 0.000 0.311 199 F C 0.578 176.250 175.800 -0.215 0.000 1.076 199 F CA -1.045 56.888 58.000 -0.111 0.000 0.937 199 F CB 1.810 40.714 39.000 -0.161 0.000 1.282 199 F HN -0.338 nan 8.300 nan 0.000 0.460 203 D N 1.242 121.776 120.400 0.223 0.000 2.419 203 D HA -0.037 4.602 4.640 -0.001 0.000 0.236 203 D C 1.572 177.866 176.300 -0.011 0.000 1.165 203 D CA 0.129 54.186 54.000 0.095 0.000 0.882 203 D CB 1.022 41.892 40.800 0.116 0.000 1.201 203 D HN 0.414 nan 8.370 nan 0.000 0.443 204 E N 2.607 122.681 120.200 -0.209 0.000 2.171 204 E HA -0.278 4.071 4.350 -0.001 0.000 0.197 204 E C 0.718 177.216 176.600 -0.171 0.000 0.997 204 E CA 1.333 57.495 56.400 -0.396 0.000 0.810 204 E CB -0.378 28.691 29.700 -1.053 0.000 0.738 204 E HN 0.511 nan 8.360 nan 0.000 0.467 205 N N 0.916 119.568 118.700 -0.079 0.000 2.280 205 N HA 0.008 4.748 4.740 -0.001 0.000 0.192 205 N C 0.024 175.571 175.510 0.062 0.000 1.109 205 N CA -0.082 52.962 53.050 -0.010 0.000 0.855 205 N CB 0.134 38.625 38.487 0.007 0.000 0.974 205 N HN -0.043 nan 8.380 nan 0.000 0.482 206 V N 1.926 121.890 119.914 0.083 0.000 2.387 206 V HA 0.175 4.294 4.120 -0.001 0.000 0.260 206 V C 0.258 176.396 176.094 0.073 0.000 1.054 206 V CA -0.124 62.245 62.300 0.114 0.000 0.967 206 V CB -0.399 31.500 31.823 0.128 0.000 1.036 206 V HN 0.322 nan 8.190 nan 0.000 0.481 207 N N 2.641 121.369 118.700 0.046 0.000 2.833 207 N HA 0.255 4.995 4.740 -0.001 0.000 0.168 207 N C -0.245 175.292 175.510 0.045 0.000 1.383 207 N CA -0.400 52.673 53.050 0.038 0.000 1.103 207 N CB 0.605 39.090 38.487 -0.003 0.000 1.235 207 N HN 0.502 nan 8.380 nan 0.000 0.437 208 S N 0.122 115.823 115.700 0.001 0.000 2.614 208 S HA 0.497 4.966 4.470 -0.001 0.000 0.288 208 S C -1.778 172.744 174.600 -0.130 0.000 1.137 208 S CA -0.381 57.819 58.200 -0.001 0.000 0.992 208 S CB 1.327 64.636 63.200 0.183 0.000 1.026 208 S HN 0.276 nan 8.310 nan 0.000 0.486 209 Q N 3.124 122.734 119.800 -0.317 0.000 2.511 209 Q HA 0.443 4.783 4.340 -0.001 0.000 0.289 209 Q C -2.149 173.576 176.000 -0.459 0.000 1.021 209 Q CA -1.681 53.857 55.803 -0.440 0.000 0.785 209 Q CB 1.862 30.139 28.738 -0.769 0.000 1.472 209 Q HN 0.271 nan 8.270 nan 0.000 0.411 210 P HA -0.193 nan 4.420 nan 0.000 0.216 210 P C 0.600 177.840 177.300 -0.099 0.000 1.150 210 P CA 1.460 64.489 63.100 -0.119 0.000 0.843 210 P CB 0.031 31.733 31.700 0.005 0.000 0.787 211 F N -2.669 117.293 119.950 0.021 0.000 2.558 211 F HA 0.270 4.797 4.527 -0.001 0.000 0.298 211 F C 0.982 176.798 175.800 0.026 0.000 1.119 211 F CA 0.145 58.160 58.000 0.025 0.000 1.451 211 F CB -0.562 38.458 39.000 0.034 0.000 1.091 211 F HN -0.176 nan 8.300 nan 0.000 0.563 212 M N 1.352 120.695 119.600 -0.428 0.000 2.355 212 M HA 0.323 4.803 4.480 -0.001 0.000 0.232 212 M C -1.459 174.675 176.300 -0.276 0.000 0.988 212 M CA -0.514 54.661 55.300 -0.207 0.000 0.931 212 M CB 1.011 33.604 32.600 -0.012 0.000 2.294 212 M HN -0.191 nan 8.290 nan 0.000 0.459 213 R N 3.718 124.116 120.500 -0.171 0.000 2.490 213 R HA 0.263 4.602 4.340 -0.001 0.000 0.278 213 R C 1.082 177.277 176.300 -0.175 0.000 1.069 213 R CA -0.186 55.805 56.100 -0.181 0.000 1.080 213 R CB 0.583 30.752 30.300 -0.219 0.000 1.030 213 R HN 0.948 nan 8.270 nan 0.000 0.491 214 W N 4.135 125.315 121.300 -0.200 0.000 2.335 214 W HA -0.160 4.499 4.660 -0.001 0.000 0.311 214 W C 1.163 177.476 176.519 -0.344 0.000 1.213 214 W CA 0.760 57.951 57.345 -0.257 0.000 1.274 214 W CB -0.495 28.741 29.460 -0.373 0.000 1.148 214 W HN 0.556 nan 8.180 nan 0.000 0.498 215 R N 1.003 120.655 120.500 -1.413 0.000 2.092 215 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 215 R C 1.874 177.884 176.300 -0.484 0.000 1.119 215 R CA 2.009 57.338 56.100 -1.285 0.000 0.970 215 R CB -0.375 28.976 30.300 -1.580 0.000 0.864 215 R HN 0.002 nan 8.270 nan 0.000 0.440 216 D N -0.014 120.171 120.400 -0.358 0.000 2.104 216 D HA -0.215 4.424 4.640 -0.001 0.000 0.194 216 D C 1.852 178.181 176.300 0.048 0.000 0.994 216 D CA 1.133 55.043 54.000 -0.151 0.000 0.830 216 D CB -0.246 40.539 40.800 -0.025 0.000 0.959 216 D HN 0.242 nan 8.370 nan 0.000 0.452 217 R N -0.260 120.315 120.500 0.125 0.000 2.083 217 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 217 R C 2.283 178.774 176.300 0.318 0.000 1.137 217 R CA 1.143 57.390 56.100 0.244 0.000 0.951 217 R CB -0.360 30.045 30.300 0.175 0.000 0.851 217 R HN 0.043 nan 8.270 nan 0.000 0.434 218 F N 0.730 120.705 119.950 0.042 0.000 2.126 218 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 218 F C 2.129 177.923 175.800 -0.010 0.000 1.096 218 F CA 0.948 58.988 58.000 0.066 0.000 1.255 218 F CB -0.767 38.328 39.000 0.157 0.000 0.997 218 F HN 0.061 nan 8.300 nan 0.000 0.479 219 L N -1.468 119.812 121.223 0.095 0.000 2.005 219 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 219 L C 2.310 179.121 176.870 -0.099 0.000 1.072 219 L CA 1.594 56.381 54.840 -0.088 0.000 0.744 219 L CB -0.918 40.962 42.059 -0.298 0.000 0.895 219 L HN -0.050 nan 8.230 nan 0.000 0.433 220 F N -1.526 118.445 119.950 0.036 0.000 2.186 220 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 220 F C 2.405 178.205 175.800 -0.000 0.000 1.090 220 F CA 1.043 59.057 58.000 0.024 0.000 1.307 220 F CB -1.040 37.986 39.000 0.043 0.000 1.019 220 F HN -0.188 nan 8.300 nan 0.000 0.489 221 V N -0.708 119.299 119.914 0.155 0.000 2.407 221 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 221 V C 2.264 178.315 176.094 -0.073 0.000 1.055 221 V CA 2.306 64.594 62.300 -0.021 0.000 1.049 221 V CB -0.976 30.723 31.823 -0.208 0.000 0.662 221 V HN 0.366 nan 8.190 nan 0.000 0.455 222 T N -0.676 113.833 114.554 -0.074 0.000 2.708 222 T HA -0.250 4.100 4.350 -0.001 0.000 0.266 222 T C 1.884 176.479 174.700 -0.175 0.000 1.037 222 T CA 1.828 63.809 62.100 -0.197 0.000 1.146 222 T CB -0.222 68.587 68.868 -0.097 0.000 0.865 222 T HN 0.604 nan 8.240 nan 0.000 0.435 223 E N 0.667 120.866 120.200 -0.002 0.000 2.085 223 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 223 E C 2.389 179.013 176.600 0.040 0.000 0.994 223 E CA 1.138 57.576 56.400 0.063 0.000 0.801 223 E CB -0.186 29.573 29.700 0.098 0.000 0.743 223 E HN 0.485 nan 8.360 nan 0.000 0.453 224 A N 0.961 123.806 122.820 0.042 0.000 1.902 224 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 224 A C 2.148 179.792 177.584 0.100 0.000 1.181 224 A CA 1.264 53.356 52.037 0.092 0.000 0.623 224 A CB -0.596 18.481 19.000 0.128 0.000 0.818 224 A HN 0.298 nan 8.150 nan 0.000 0.443 225 I N -1.667 118.890 120.570 -0.021 0.000 2.127 225 I HA -0.303 3.867 4.170 -0.001 0.000 0.241 225 I C 2.374 178.515 176.117 0.041 0.000 1.075 225 I CA 1.568 62.838 61.300 -0.049 0.000 1.334 225 I CB -0.475 37.384 38.000 -0.235 0.000 1.040 225 I HN 0.377 nan 8.210 nan 0.000 0.405 226 Y N 0.754 121.100 120.300 0.076 0.000 2.314 226 Y HA -0.173 4.376 4.550 -0.001 0.000 0.293 226 Y C 2.503 178.435 175.900 0.054 0.000 1.129 226 Y CA 0.847 58.981 58.100 0.056 0.000 1.201 226 Y CB -0.812 37.670 38.460 0.037 0.000 0.999 226 Y HN 0.125 nan 8.280 nan 0.000 0.541 227 K N 0.299 120.808 120.400 0.181 0.000 2.002 227 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 227 K C 2.337 179.063 176.600 0.209 0.000 1.048 227 K CA 1.336 57.683 56.287 0.100 0.000 0.930 227 K CB -0.285 32.137 32.500 -0.130 0.000 0.714 227 K HN 0.193 nan 8.250 nan 0.000 0.438 228 A N 1.057 124.061 122.820 0.306 0.000 1.933 228 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 228 A C 2.111 179.790 177.584 0.159 0.000 1.175 228 A CA 1.787 53.989 52.037 0.275 0.000 0.628 228 A CB -0.676 18.452 19.000 0.213 0.000 0.814 228 A HN 0.595 nan 8.150 nan 0.000 0.444 229 Q N -0.590 119.304 119.800 0.155 0.000 2.050 229 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 229 Q C 2.183 178.246 176.000 0.106 0.000 0.980 229 Q CA 1.702 57.582 55.803 0.127 0.000 0.840 229 Q CB -0.350 28.491 28.738 0.172 0.000 0.898 229 Q HN 0.607 nan 8.270 nan 0.000 0.424 230 A N 0.572 123.461 122.820 0.115 0.000 1.930 230 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 230 A C 1.875 179.505 177.584 0.076 0.000 1.175 230 A CA 1.594 53.679 52.037 0.080 0.000 0.627 230 A CB -0.615 18.427 19.000 0.070 0.000 0.815 230 A HN 0.614 nan 8.150 nan 0.000 0.443 231 E N -0.440 119.822 120.200 0.103 0.000 2.072 231 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 231 E C 2.014 178.655 176.600 0.068 0.000 0.985 231 E CA 1.807 58.267 56.400 0.099 0.000 0.801 231 E CB -0.051 29.745 29.700 0.159 0.000 0.750 231 E HN 0.736 nan 8.360 nan 0.000 0.452 232 T N -3.904 110.688 114.554 0.062 0.000 3.051 232 T HA 0.222 4.572 4.350 -0.001 0.000 0.255 232 T C 1.533 176.251 174.700 0.030 0.000 1.085 232 T CA 0.587 62.709 62.100 0.037 0.000 1.109 232 T CB 0.443 69.326 68.868 0.024 0.000 0.921 232 T HN 0.315 nan 8.240 nan 0.000 0.488 233 G N 1.347 110.169 108.800 0.038 0.000 2.153 233 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.252 233 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.252 233 G C -0.283 174.631 174.900 0.024 0.000 0.994 233 G CA 0.311 45.429 45.100 0.031 0.000 0.698 233 G HN 0.680 nan 8.290 nan 0.000 0.521 234 E N -0.615 119.597 120.200 0.020 0.000 2.195 234 E HA 0.513 4.863 4.350 -0.001 0.000 0.271 234 E C 0.263 176.868 176.600 0.008 0.000 0.923 234 E CA -1.089 55.312 56.400 0.002 0.000 0.790 234 E CB 2.485 32.173 29.700 -0.020 0.000 1.155 234 E HN 0.057 nan 8.360 nan 0.000 0.402 235 V N 3.940 123.855 119.914 0.001 0.000 2.599 235 V HA -0.021 4.099 4.120 -0.001 0.000 0.300 235 V C 0.252 176.340 176.094 -0.010 0.000 1.034 235 V CA 0.508 62.822 62.300 0.022 0.000 1.115 235 V CB 0.044 31.885 31.823 0.030 0.000 0.934 235 V HN 0.514 nan 8.190 nan 0.000 0.485 236 K N 3.171 123.597 120.400 0.044 0.000 2.340 236 K HA 0.823 5.142 4.320 -0.001 0.000 0.244 236 K C 0.042 176.717 176.600 0.125 0.000 0.973 236 K CA -0.394 55.910 56.287 0.029 0.000 0.828 236 K CB 2.387 34.919 32.500 0.055 0.000 1.226 236 K HN 0.836 nan 8.250 nan 0.000 0.437 237 G N 0.151 109.080 108.800 0.215 0.000 2.695 237 G HA2 0.416 4.376 3.960 -0.001 0.000 0.290 237 G HA3 0.416 4.376 3.960 -0.001 0.000 0.290 237 G C -1.875 173.267 174.900 0.402 0.000 1.410 237 G CA -0.256 45.077 45.100 0.388 0.000 0.844 237 G HN 0.555 nan 8.290 nan 0.000 0.478 238 H N 0.114 119.294 119.070 0.183 0.000 3.017 238 H HA 0.312 4.868 4.556 -0.001 0.000 0.340 238 H C -1.261 174.110 175.328 0.072 0.000 1.014 238 H CA -0.588 55.488 56.048 0.047 0.000 1.341 238 H CB 1.366 31.137 29.762 0.014 0.000 1.739 238 H HN 0.366 nan 8.280 nan 0.000 0.506 239 Y N 5.535 125.613 120.300 -0.370 0.000 2.674 239 Y HA 0.137 4.687 4.550 -0.001 0.000 0.354 239 Y C 0.656 176.472 175.900 -0.139 0.000 1.089 239 Y CA -0.618 57.330 58.100 -0.253 0.000 1.444 239 Y CB -0.541 37.718 38.460 -0.336 0.000 1.187 239 Y HN 0.323 nan 8.280 nan 0.000 0.523 240 L N 3.788 125.051 121.223 0.066 0.000 2.319 240 L HA 0.195 4.535 4.340 -0.001 0.000 0.280 240 L C 0.634 177.506 176.870 0.002 0.000 1.099 240 L CA -0.056 54.708 54.840 -0.126 0.000 0.828 240 L CB 0.458 42.028 42.059 -0.816 0.000 1.150 240 L HN 0.613 nan 8.230 nan 0.000 0.442 241 N N 1.841 120.634 118.700 0.156 0.000 2.420 241 N HA 0.187 4.927 4.740 -0.001 0.000 0.262 241 N C 0.561 176.216 175.510 0.242 0.000 1.144 241 N CA -0.065 53.101 53.050 0.193 0.000 0.952 241 N CB 1.073 39.658 38.487 0.163 0.000 1.081 241 N HN 0.776 nan 8.380 nan 0.000 0.480 242 A N 2.666 125.583 122.820 0.161 0.000 2.267 242 A HA 0.079 4.399 4.320 -0.001 0.000 0.213 242 A C 0.683 178.291 177.584 0.040 0.000 1.192 242 A CA -0.024 52.050 52.037 0.061 0.000 0.851 242 A CB 0.058 19.066 19.000 0.014 0.000 0.881 242 A HN 0.593 nan 8.150 nan 0.000 0.494 243 T N 1.857 116.492 114.554 0.134 0.000 2.905 243 T HA 0.420 4.769 4.350 -0.001 0.000 0.299 243 T C 0.201 174.899 174.700 -0.002 0.000 1.024 243 T CA 1.004 63.174 62.100 0.117 0.000 1.151 243 T CB 0.491 69.366 68.868 0.012 0.000 0.987 243 T HN 0.778 nan 8.240 nan 0.000 0.535 244 A N 2.455 125.270 122.820 -0.009 0.000 2.588 244 A HA 0.790 5.110 4.320 -0.001 0.000 0.290 244 A C 1.267 178.826 177.584 -0.043 0.000 1.136 244 A CA -0.299 51.698 52.037 -0.068 0.000 0.681 244 A CB 0.625 19.538 19.000 -0.145 0.000 1.282 244 A HN 0.755 nan 8.150 nan 0.000 0.421 245 G N -0.621 108.148 108.800 -0.051 0.000 2.443 245 G HA2 0.323 4.283 3.960 -0.001 0.000 0.219 245 G HA3 0.323 4.283 3.960 -0.001 0.000 0.219 245 G C 0.713 175.592 174.900 -0.034 0.000 1.131 245 G CA 1.853 46.931 45.100 -0.037 0.000 0.775 245 G HN 1.657 nan 8.290 nan 0.000 0.547 246 T N -4.450 110.075 114.554 -0.048 0.000 2.906 246 T HA 0.280 4.630 4.350 -0.001 0.000 0.295 246 T C 1.042 175.703 174.700 -0.064 0.000 1.075 246 T CA -0.071 62.001 62.100 -0.046 0.000 1.005 246 T CB 1.270 70.112 68.868 -0.044 0.000 1.136 246 T HN 0.099 nan 8.240 nan 0.000 0.498 247 C N 1.207 120.472 119.300 -0.058 0.000 2.413 247 C HA -0.060 4.400 4.460 -0.001 0.000 0.277 247 C C 2.261 177.189 174.990 -0.103 0.000 1.265 247 C CA 1.580 60.552 59.018 -0.078 0.000 1.752 247 C CB -1.567 26.140 27.740 -0.056 0.000 1.998 247 C HN 1.032 nan 8.230 nan 0.000 0.489 248 E N 0.673 120.822 120.200 -0.085 0.000 2.077 248 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 248 E C 2.345 178.869 176.600 -0.126 0.000 0.989 248 E CA 1.397 57.742 56.400 -0.090 0.000 0.800 248 E CB -0.295 29.370 29.700 -0.059 0.000 0.746 248 E HN 0.629 nan 8.360 nan 0.000 0.452 249 E N 0.127 120.245 120.200 -0.136 0.000 2.072 249 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 249 E C 2.013 178.428 176.600 -0.308 0.000 0.982 249 E CA 0.673 56.950 56.400 -0.204 0.000 0.803 249 E CB -0.272 29.323 29.700 -0.174 0.000 0.755 249 E HN 0.319 nan 8.360 nan 0.000 0.453 250 M N -0.123 119.334 119.600 -0.238 0.000 2.082 250 M HA -0.215 4.265 4.480 -0.001 0.000 0.258 250 M C 1.951 178.073 176.300 -0.298 0.000 1.069 250 M CA 1.474 56.626 55.300 -0.246 0.000 1.102 250 M CB -0.015 32.476 32.600 -0.182 0.000 1.336 250 M HN 0.033 nan 8.290 nan 0.000 0.404 251 M N 0.136 119.567 119.600 -0.283 0.000 2.117 251 M HA -0.175 4.304 4.480 -0.001 0.000 0.262 251 M C 1.971 178.075 176.300 -0.327 0.000 1.065 251 M CA 1.738 56.828 55.300 -0.350 0.000 1.114 251 M CB -1.238 31.195 32.600 -0.278 0.000 1.361 251 M HN 0.271 nan 8.290 nan 0.000 0.408 252 K N -0.234 120.008 120.400 -0.263 0.000 2.103 252 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 252 K C 2.139 178.559 176.600 -0.301 0.000 1.048 252 K CA 1.381 57.547 56.287 -0.200 0.000 0.930 252 K CB -0.034 32.385 32.500 -0.135 0.000 0.716 252 K HN 0.299 nan 8.250 nan 0.000 0.444 253 R N -0.165 119.980 120.500 -0.592 0.000 2.073 253 R HA -0.034 4.305 4.340 -0.001 0.000 0.229 253 R C 2.357 178.626 176.300 -0.052 0.000 1.120 253 R CA 1.118 56.803 56.100 -0.693 0.000 0.967 253 R CB -0.278 29.500 30.300 -0.870 0.000 0.862 253 R HN 0.158 nan 8.270 nan 0.000 0.436 254 A N 1.184 123.920 122.820 -0.141 0.000 1.902 254 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 254 A C 1.406 179.007 177.584 0.029 0.000 1.181 254 A CA 0.897 52.888 52.037 -0.078 0.000 0.623 254 A CB -0.520 18.263 19.000 -0.361 0.000 0.818 254 A HN 0.059 nan 8.150 nan 0.000 0.443 258 K N 0.799 121.320 120.400 0.203 0.000 2.032 258 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 258 K C 1.340 178.022 176.600 0.137 0.000 1.048 258 K CA 1.886 58.273 56.287 0.167 0.000 0.927 258 K CB -0.182 32.449 32.500 0.217 0.000 0.712 258 K HN 0.536 nan 8.250 nan 0.000 0.441 259 E N 0.528 120.818 120.200 0.150 0.000 2.347 259 E HA -0.127 4.223 4.350 -0.001 0.000 0.196 259 E C 1.942 178.617 176.600 0.124 0.000 1.008 259 E CA 0.678 57.151 56.400 0.122 0.000 0.852 259 E CB 0.054 29.824 29.700 0.116 0.000 0.783 259 E HN 0.423 nan 8.360 nan 0.000 0.505 260 L N -0.239 121.075 121.223 0.152 0.000 2.558 260 L HA 0.117 4.456 4.340 -0.001 0.000 0.225 260 L C 1.444 178.440 176.870 0.210 0.000 1.128 260 L CA 0.423 55.364 54.840 0.169 0.000 0.868 260 L CB -0.070 42.086 42.059 0.161 0.000 1.006 260 L HN 0.193 nan 8.230 nan 0.000 0.454 261 G N 0.810 109.709 108.800 0.165 0.000 2.153 261 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.252 261 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.252 261 G C 0.385 175.403 174.900 0.197 0.000 0.994 261 G CA 0.325 45.524 45.100 0.164 0.000 0.698 261 G HN 0.268 nan 8.290 nan 0.000 0.521 262 V N -2.394 117.606 119.914 0.143 0.000 2.953 262 V HA 0.713 4.832 4.120 -0.001 0.000 0.304 262 V C 0.009 176.137 176.094 0.055 0.000 1.073 262 V CA -0.911 61.437 62.300 0.080 0.000 1.064 262 V CB 1.184 32.998 31.823 -0.015 0.000 1.047 262 V HN 0.030 nan 8.190 nan 0.000 0.478 263 P HA 0.215 nan 4.420 nan 0.000 0.220 263 P C 0.163 177.481 177.300 0.029 0.000 1.152 263 P CA 0.911 64.021 63.100 0.017 0.000 0.812 263 P CB 0.445 32.241 31.700 0.160 0.000 0.792 264 I N -0.392 120.245 120.570 0.111 0.000 2.644 264 I HA 0.345 4.515 4.170 -0.001 0.000 0.291 264 I C -0.997 175.164 176.117 0.072 0.000 1.180 264 I CA -1.549 59.822 61.300 0.119 0.000 1.040 264 I CB 2.123 40.219 38.000 0.159 0.000 1.255 264 I HN -0.244 nan 8.210 nan 0.000 0.422 265 I N 4.703 125.298 120.570 0.042 0.000 3.133 265 I HA 0.695 4.864 4.170 -0.001 0.000 0.311 265 I C -0.767 175.370 176.117 0.033 0.000 1.072 265 I CA -0.953 60.371 61.300 0.040 0.000 1.015 265 I CB 2.118 40.152 38.000 0.056 0.000 1.233 265 I HN 0.695 nan 8.210 nan 0.000 0.473 266 M N 1.546 121.203 119.600 0.094 0.000 2.690 266 M HA 0.632 5.111 4.480 -0.001 0.000 0.302 266 M C -1.500 174.916 176.300 0.194 0.000 1.234 266 M CA -0.585 54.802 55.300 0.145 0.000 0.853 266 M CB 2.210 34.961 32.600 0.251 0.000 1.748 266 M HN 0.778 nan 8.290 nan 0.000 0.469 267 H N -0.262 118.844 119.070 0.060 0.000 2.865 267 H HA 0.436 4.991 4.556 -0.001 0.000 0.362 267 H C -1.934 173.442 175.328 0.080 0.000 1.114 267 H CA -0.507 55.567 56.048 0.044 0.000 1.208 267 H CB 1.732 31.503 29.762 0.016 0.000 1.727 267 H HN 0.756 nan 8.280 nan 0.000 0.534 268 D N 5.136 125.274 120.400 -0.438 0.000 2.453 268 D HA -0.009 4.630 4.640 -0.001 0.000 0.223 268 D C 0.780 176.773 176.300 -0.512 0.000 1.183 268 D CA -0.147 53.676 54.000 -0.296 0.000 0.933 268 D CB -0.120 40.547 40.800 -0.221 0.000 1.038 268 D HN 0.623 nan 8.370 nan 0.000 0.513 269 Y N 1.048 121.089 120.300 -0.431 0.000 2.352 269 Y HA -0.059 4.490 4.550 -0.001 0.000 0.292 269 Y C 1.304 176.933 175.900 -0.451 0.000 1.136 269 Y CA 0.842 58.721 58.100 -0.368 0.000 1.227 269 Y CB -0.481 37.856 38.460 -0.205 0.000 0.991 269 Y HN 0.236 nan 8.280 nan 0.000 0.545 270 L N 0.293 121.024 121.223 -0.820 0.000 2.202 270 L HA -0.033 4.306 4.340 -0.001 0.000 0.205 270 L C 2.599 179.218 176.870 -0.420 0.000 1.083 270 L CA 1.382 55.752 54.840 -0.783 0.000 0.790 270 L CB -0.723 40.907 42.059 -0.716 0.000 0.942 270 L HN 0.386 nan 8.230 nan 0.000 0.452 271 T N -3.332 111.037 114.554 -0.309 0.000 2.942 271 T HA -0.013 4.337 4.350 -0.001 0.000 0.265 271 T C 1.887 176.482 174.700 -0.176 0.000 1.062 271 T CA 0.853 62.832 62.100 -0.203 0.000 1.139 271 T CB -0.533 68.243 68.868 -0.152 0.000 0.883 271 T HN 0.316 nan 8.240 nan 0.000 0.468 272 G N 1.379 110.043 108.800 -0.228 0.000 2.396 272 G HA2 0.431 4.390 3.960 -0.001 0.000 0.214 272 G HA3 0.431 4.390 3.960 -0.001 0.000 0.214 272 G C 0.859 175.744 174.900 -0.026 0.000 1.166 272 G CA 0.224 45.272 45.100 -0.086 0.000 0.793 272 G HN 1.229 nan 8.290 nan 0.000 0.533 273 G N -1.933 106.794 108.800 -0.122 0.000 2.587 273 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.686 273 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.686 273 G C 0.114 174.974 174.900 -0.067 0.000 1.236 273 G CA -0.180 44.826 45.100 -0.156 0.000 0.820 273 G HN 0.075 nan 8.290 nan 0.000 0.645 274 F N 0.634 120.590 119.950 0.011 0.000 2.171 274 F HA -0.002 4.525 4.527 -0.001 0.000 0.300 274 F C 3.107 178.927 175.800 0.035 0.000 1.090 274 F CA 2.309 60.322 58.000 0.022 0.000 1.293 274 F CB -0.608 38.349 39.000 -0.072 0.000 1.013 274 F HN 0.555 nan 8.300 nan 0.000 0.486 275 T N -0.186 114.487 114.554 0.198 0.000 2.708 275 T HA -0.181 4.168 4.350 -0.001 0.000 0.266 275 T C 2.326 177.068 174.700 0.070 0.000 1.037 275 T CA 1.433 63.602 62.100 0.115 0.000 1.146 275 T CB -0.706 68.211 68.868 0.081 0.000 0.865 275 T HN 0.271 nan 8.240 nan 0.000 0.435 276 A N 2.058 124.912 122.820 0.056 0.000 1.902 276 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 276 A C 2.269 179.808 177.584 -0.075 0.000 1.181 276 A CA 1.703 53.734 52.037 -0.009 0.000 0.623 276 A CB -0.841 18.169 19.000 0.018 0.000 0.818 276 A HN 0.546 nan 8.150 nan 0.000 0.443 277 N N -0.567 118.161 118.700 0.047 0.000 2.084 277 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 277 N C 1.655 177.184 175.510 0.032 0.000 1.030 277 N CA 2.089 55.164 53.050 0.042 0.000 0.849 277 N CB -0.192 38.465 38.487 0.284 0.000 1.012 277 N HN 0.441 nan 8.380 nan 0.000 0.423 278 T N 0.142 114.751 114.554 0.091 0.000 2.746 278 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 278 T C 2.138 176.856 174.700 0.029 0.000 1.039 278 T CA 1.246 63.392 62.100 0.076 0.000 1.142 278 T CB -0.342 68.587 68.868 0.102 0.000 0.866 278 T HN 0.203 nan 8.240 nan 0.000 0.444 279 S N 1.273 116.979 115.700 0.010 0.000 2.365 279 S HA -0.090 4.379 4.470 -0.001 0.000 0.225 279 S C 1.947 176.545 174.600 -0.003 0.000 1.039 279 S CA 0.978 59.176 58.200 -0.003 0.000 1.033 279 S CB -0.560 62.625 63.200 -0.024 0.000 0.887 279 S HN 0.258 nan 8.310 nan 0.000 0.447 280 L N 1.681 122.862 121.223 -0.069 0.000 2.046 280 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 280 L C 2.362 179.246 176.870 0.023 0.000 1.077 280 L CA 1.875 56.673 54.840 -0.069 0.000 0.747 280 L CB -1.047 40.866 42.059 -0.243 0.000 0.896 280 L HN 0.259 nan 8.230 nan 0.000 0.432 281 A N -0.366 122.455 122.820 0.001 0.000 1.908 281 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 281 A C 2.277 179.865 177.584 0.007 0.000 1.181 281 A CA 2.167 54.208 52.037 0.006 0.000 0.627 281 A CB -0.884 18.114 19.000 -0.003 0.000 0.818 281 A HN 0.500 nan 8.150 nan 0.000 0.445 282 I N -2.159 118.423 120.570 0.019 0.000 2.226 282 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 282 I C 2.450 178.580 176.117 0.022 0.000 1.100 282 I CA 1.778 63.083 61.300 0.009 0.000 1.374 282 I CB -0.398 37.611 38.000 0.015 0.000 1.057 282 I HN 0.547 nan 8.210 nan 0.000 0.413 283 Y N 0.851 121.128 120.300 -0.039 0.000 2.165 283 Y HA -0.338 4.211 4.550 -0.001 0.000 0.286 283 Y C 2.710 178.600 175.900 -0.017 0.000 1.155 283 Y CA 1.696 59.778 58.100 -0.029 0.000 1.164 283 Y CB -0.392 38.048 38.460 -0.033 0.000 0.978 283 Y HN 0.193 nan 8.280 nan 0.000 0.513 284 C N 0.110 119.474 119.300 0.108 0.000 2.429 284 C HA -0.137 4.323 4.460 -0.001 0.000 0.277 284 C C 2.753 177.720 174.990 -0.037 0.000 1.262 284 C CA 1.403 60.462 59.018 0.069 0.000 1.733 284 C CB -1.189 26.624 27.740 0.122 0.000 2.010 284 C HN 0.589 nan 8.230 nan 0.000 0.483 285 R N 1.812 122.239 120.500 -0.122 0.000 2.083 285 R HA -0.114 4.226 4.340 -0.001 0.000 0.237 285 R C 1.480 177.693 176.300 -0.145 0.000 1.137 285 R CA 2.096 58.072 56.100 -0.208 0.000 0.951 285 R CB -0.869 29.328 30.300 -0.171 0.000 0.851 285 R HN 0.432 nan 8.270 nan 0.000 0.434 286 D N -0.421 119.879 120.400 -0.167 0.000 2.312 286 D HA -0.035 4.605 4.640 -0.001 0.000 0.211 286 D C 0.448 176.615 176.300 -0.221 0.000 0.964 286 D CA 0.845 54.736 54.000 -0.180 0.000 0.877 286 D CB 0.012 40.699 40.800 -0.188 0.000 0.924 286 D HN 0.373 nan 8.370 nan 0.000 0.515 287 N N -0.617 117.912 118.700 -0.285 0.000 2.170 287 N HA 0.117 4.856 4.740 -0.001 0.000 0.222 287 N C 0.747 176.195 175.510 -0.103 0.000 1.218 287 N CA 0.304 53.205 53.050 -0.249 0.000 0.889 287 N CB 1.836 40.043 38.487 -0.468 0.000 1.083 287 N HN 0.039 nan 8.380 nan 0.000 0.520 288 G N 1.842 110.634 108.800 -0.013 0.000 2.273 288 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.280 288 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.280 288 G C -0.218 174.639 174.900 -0.072 0.000 1.047 288 G CA 0.121 45.257 45.100 0.060 0.000 0.869 288 G HN 0.248 nan 8.290 nan 0.000 0.502 289 L N -0.407 120.847 121.223 0.053 0.000 2.309 289 L HA 0.611 4.950 4.340 -0.001 0.000 0.282 289 L C 0.919 177.850 176.870 0.103 0.000 1.036 289 L CA -1.108 53.728 54.840 -0.008 0.000 0.806 289 L CB 1.008 43.123 42.059 0.093 0.000 1.220 289 L HN 0.163 nan 8.230 nan 0.000 0.429 290 F N 3.104 123.040 119.950 -0.023 0.000 2.459 290 F HA 0.183 4.710 4.527 -0.001 0.000 0.346 290 F C 0.147 175.892 175.800 -0.093 0.000 1.128 290 F CA -0.600 57.358 58.000 -0.069 0.000 1.268 290 F CB 1.064 39.945 39.000 -0.198 0.000 1.161 290 F HN 0.235 nan 8.300 nan 0.000 0.583 291 L N 4.011 125.287 121.223 0.088 0.000 2.345 291 L HA 0.301 4.641 4.340 -0.001 0.000 0.274 291 L C -0.883 175.851 176.870 -0.228 0.000 0.999 291 L CA -0.487 54.328 54.840 -0.042 0.000 0.849 291 L CB 0.505 42.568 42.059 0.008 0.000 1.220 291 L HN 0.492 nan 8.230 nan 0.000 0.422 292 H N 5.273 124.076 119.070 -0.445 0.000 2.580 292 H HA 0.520 5.075 4.556 -0.001 0.000 0.322 292 H C -0.778 174.432 175.328 -0.197 0.000 1.082 292 H CA -0.373 55.346 56.048 -0.549 0.000 1.383 292 H CB 0.716 29.833 29.762 -1.075 0.000 1.450 292 H HN 0.497 nan 8.280 nan 0.000 0.505 293 I N 5.895 126.085 120.570 -0.633 0.000 2.339 293 I HA 0.111 4.281 4.170 -0.001 0.000 0.290 293 I C 0.146 176.070 176.117 -0.320 0.000 0.994 293 I CA -0.395 60.696 61.300 -0.349 0.000 1.191 293 I CB 0.827 38.612 38.000 -0.359 0.000 1.343 293 I HN 0.729 nan 8.210 nan 0.000 0.458 294 H N 7.521 126.501 119.070 -0.149 0.000 2.473 294 H HA 0.322 4.878 4.556 -0.001 0.000 0.327 294 H C 0.315 175.611 175.328 -0.053 0.000 1.105 294 H CA -0.444 55.490 56.048 -0.190 0.000 1.280 294 H CB 1.443 31.134 29.762 -0.118 0.000 1.450 294 H HN 0.585 nan 8.280 nan 0.000 0.492 295 R N 3.096 123.375 120.500 -0.369 0.000 2.568 295 R HA 0.413 4.753 4.340 -0.001 0.000 0.288 295 R C 0.150 176.467 176.300 0.027 0.000 1.077 295 R CA -0.447 55.654 56.100 0.002 0.000 1.102 295 R CB -0.025 30.256 30.300 -0.032 0.000 1.278 295 R HN 0.377 nan 8.270 nan 0.000 0.560 296 A N 2.220 125.154 122.820 0.190 0.000 2.598 296 A HA 0.054 4.373 4.320 -0.001 0.000 0.239 296 A C 1.115 178.708 177.584 0.015 0.000 1.032 296 A CA 1.095 53.243 52.037 0.186 0.000 0.760 296 A CB -0.418 18.676 19.000 0.156 0.000 0.946 296 A HN 0.981 nan 8.150 nan 0.000 0.512 297 M N 0.865 120.458 119.600 -0.012 0.000 2.990 297 M HA -0.334 4.145 4.480 -0.001 0.000 0.206 297 M C 0.653 176.897 176.300 -0.094 0.000 0.594 297 M CA 2.457 57.709 55.300 -0.079 0.000 0.787 297 M CB -2.600 29.943 32.600 -0.095 0.000 2.812 297 M HN 1.282 nan 8.290 nan 0.000 0.300 298 H N 0.117 119.127 119.070 -0.100 0.000 2.353 298 H HA 0.246 4.801 4.556 -0.001 0.000 0.298 298 H C 1.955 177.253 175.328 -0.051 0.000 1.103 298 H CA 2.267 58.284 56.048 -0.052 0.000 1.293 298 H CB -0.720 29.049 29.762 0.013 0.000 1.372 298 H HN 0.612 nan 8.280 nan 0.000 0.501 299 A N 1.180 123.480 122.820 -0.866 0.000 2.067 299 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 299 A C 2.540 179.975 177.584 -0.248 0.000 1.158 299 A CA 1.169 52.855 52.037 -0.585 0.000 0.661 299 A CB -0.794 17.842 19.000 -0.607 0.000 0.801 299 A HN 0.366 nan 8.150 nan 0.000 0.452 300 V N -0.243 119.558 119.914 -0.188 0.000 2.469 300 V HA -0.274 3.845 4.120 -0.001 0.000 0.251 300 V C 2.225 178.286 176.094 -0.056 0.000 1.064 300 V CA 2.245 64.486 62.300 -0.099 0.000 1.066 300 V CB -0.561 31.214 31.823 -0.080 0.000 0.667 300 V HN 0.618 nan 8.190 nan 0.000 0.461 301 I N 0.424 120.962 120.570 -0.054 0.000 2.927 301 I HA -0.009 4.161 4.170 -0.001 0.000 0.268 301 I C 1.703 177.822 176.117 0.004 0.000 1.153 301 I CA 1.050 62.341 61.300 -0.015 0.000 1.459 301 I CB -0.061 37.938 38.000 -0.001 0.000 1.149 301 I HN 0.452 nan 8.210 nan 0.000 0.443 302 D N -0.443 119.950 120.400 -0.011 0.000 2.433 302 D HA -0.029 4.611 4.640 -0.001 0.000 0.211 302 D C 1.837 178.120 176.300 -0.027 0.000 1.114 302 D CA -0.011 53.989 54.000 0.000 0.000 0.837 302 D CB 0.040 40.877 40.800 0.061 0.000 0.984 302 D HN -0.063 nan 8.370 nan 0.000 0.505 303 R N 0.215 120.694 120.500 -0.036 0.000 2.062 303 R HA 0.065 4.404 4.340 -0.001 0.000 0.226 303 R C 0.435 176.750 176.300 0.025 0.000 1.125 303 R CA 1.123 57.206 56.100 -0.029 0.000 0.966 303 R CB -0.134 30.130 30.300 -0.060 0.000 0.861 303 R HN 0.038 nan 8.270 nan 0.000 0.433 304 Q N 0.414 120.243 119.800 0.049 0.000 2.261 304 Q HA 0.101 4.441 4.340 -0.001 0.000 0.252 304 Q C 0.325 176.391 176.000 0.109 0.000 0.915 304 Q CA 0.019 55.868 55.803 0.077 0.000 0.915 304 Q CB 1.426 30.216 28.738 0.087 0.000 1.204 304 Q HN 0.216 nan 8.270 nan 0.000 0.421 305 R N 2.218 122.782 120.500 0.108 0.000 2.115 305 R HA -0.138 4.202 4.340 -0.001 0.000 0.230 305 R C 1.300 177.673 176.300 0.120 0.000 1.111 305 R CA 1.674 57.846 56.100 0.121 0.000 0.976 305 R CB 0.287 30.648 30.300 0.101 0.000 0.870 305 R HN 0.651 nan 8.270 nan 0.000 0.445 306 N N -1.122 117.652 118.700 0.124 0.000 2.424 306 N HA -0.103 4.636 4.740 -0.001 0.000 0.178 306 N C -0.327 175.306 175.510 0.205 0.000 1.060 306 N CA 0.725 53.855 53.050 0.134 0.000 0.901 306 N CB 0.079 38.633 38.487 0.113 0.000 0.979 306 N HN 0.275 nan 8.380 nan 0.000 0.451 307 H N -1.472 117.664 119.070 0.110 0.000 3.029 307 H HA 0.569 5.125 4.556 -0.001 0.000 0.358 307 H C 0.113 175.540 175.328 0.165 0.000 1.129 307 H CA 0.362 56.505 56.048 0.159 0.000 1.230 307 H CB 1.460 31.304 29.762 0.135 0.000 1.827 307 H HN 0.330 nan 8.280 nan 0.000 0.530 308 G N 2.510 111.258 108.800 -0.086 0.000 2.301 308 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.194 308 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.194 308 G C -1.513 173.388 174.900 0.001 0.000 1.266 308 G CA -0.307 44.772 45.100 -0.035 0.000 1.210 308 G HN 0.653 nan 8.290 nan 0.000 0.524 309 I N 0.968 121.529 120.570 -0.015 0.000 2.499 309 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 309 I C 0.206 176.364 176.117 0.069 0.000 1.048 309 I CA -0.877 60.424 61.300 0.001 0.000 1.062 309 I CB 1.987 39.937 38.000 -0.083 0.000 1.238 309 I HN 0.682 nan 8.210 nan 0.000 0.426 310 H N 4.817 123.904 119.070 0.028 0.000 2.871 310 H HA -0.020 4.536 4.556 -0.001 0.000 0.355 310 H C 0.505 175.897 175.328 0.106 0.000 1.092 310 H CA 0.737 56.839 56.048 0.090 0.000 1.420 310 H CB 0.994 30.807 29.762 0.085 0.000 1.400 310 H HN 0.650 nan 8.280 nan 0.000 0.604 311 F N 5.156 124.863 119.950 -0.404 0.000 2.192 311 F HA -0.232 4.295 4.527 -0.001 0.000 0.301 311 F C 2.606 178.348 175.800 -0.097 0.000 1.079 311 F CA 1.805 59.654 58.000 -0.252 0.000 1.303 311 F CB -0.118 38.580 39.000 -0.503 0.000 1.024 311 F HN 0.682 nan 8.300 nan 0.000 0.494 312 R N -0.394 120.209 120.500 0.173 0.000 2.120 312 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 312 R C 1.790 178.073 176.300 -0.029 0.000 1.123 312 R CA 1.909 58.056 56.100 0.079 0.000 0.975 312 R CB -1.390 29.122 30.300 0.353 0.000 0.866 312 R HN 0.295 nan 8.270 nan 0.000 0.446 313 V N 2.009 121.936 119.914 0.022 0.000 2.379 313 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 313 V C 2.500 178.630 176.094 0.060 0.000 1.044 313 V CA 1.476 63.798 62.300 0.035 0.000 1.036 313 V CB -0.410 31.419 31.823 0.009 0.000 0.664 313 V HN 0.276 nan 8.190 nan 0.000 0.453 314 L N 0.240 121.453 121.223 -0.017 0.000 2.131 314 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 314 L C 2.660 179.436 176.870 -0.156 0.000 1.092 314 L CA 1.493 56.365 54.840 0.052 0.000 0.759 314 L CB -0.823 41.260 42.059 0.039 0.000 0.903 314 L HN 0.378 nan 8.230 nan 0.000 0.435 315 A N 0.106 122.570 122.820 -0.593 0.000 1.897 315 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 315 A C 2.358 179.833 177.584 -0.182 0.000 1.181 315 A CA 1.151 52.868 52.037 -0.532 0.000 0.620 315 A CB -0.220 18.361 19.000 -0.697 0.000 0.821 315 A HN 0.257 nan 8.150 nan 0.000 0.443 316 K N -0.136 120.250 120.400 -0.024 0.000 2.057 316 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 316 K C 2.313 178.959 176.600 0.077 0.000 1.049 316 K CA 1.146 57.545 56.287 0.186 0.000 0.931 316 K CB -0.336 32.306 32.500 0.236 0.000 0.714 316 K HN 0.431 nan 8.250 nan 0.000 0.440 317 A N 1.945 124.785 122.820 0.033 0.000 1.908 317 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 317 A C 2.067 179.615 177.584 -0.060 0.000 1.181 317 A CA 1.128 53.112 52.037 -0.088 0.000 0.627 317 A CB -0.601 18.315 19.000 -0.141 0.000 0.818 317 A HN 0.250 nan 8.150 nan 0.000 0.445 318 L N -0.355 120.877 121.223 0.016 0.000 2.017 318 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 318 L C 2.514 179.255 176.870 -0.214 0.000 1.073 318 L CA 2.405 57.146 54.840 -0.164 0.000 0.745 318 L CB -0.878 40.828 42.059 -0.587 0.000 0.894 318 L HN 0.550 nan 8.230 nan 0.000 0.432 319 R N -0.518 119.834 120.500 -0.248 0.000 2.091 319 R HA -0.212 4.127 4.340 -0.001 0.000 0.238 319 R C 2.317 178.451 176.300 -0.276 0.000 1.136 319 R CA 2.042 57.940 56.100 -0.337 0.000 0.959 319 R CB -0.135 29.808 30.300 -0.596 0.000 0.856 319 R HN 0.380 nan 8.270 nan 0.000 0.437 320 M N -1.023 118.426 119.600 -0.251 0.000 2.123 320 M HA -0.104 4.375 4.480 -0.001 0.000 0.263 320 M C 2.502 178.695 176.300 -0.179 0.000 1.069 320 M CA 1.685 56.746 55.300 -0.397 0.000 1.133 320 M CB -0.189 31.882 32.600 -0.881 0.000 1.356 320 M HN 0.128 nan 8.290 nan 0.000 0.415 321 S N -0.287 115.357 115.700 -0.094 0.000 2.383 321 S HA 0.093 4.562 4.470 -0.001 0.000 0.227 321 S C 0.839 175.467 174.600 0.046 0.000 1.026 321 S CA 1.182 59.425 58.200 0.072 0.000 0.981 321 S CB -0.344 62.977 63.200 0.203 0.000 0.818 321 S HN 0.665 nan 8.310 nan 0.000 0.472 322 G N -1.448 107.330 108.800 -0.037 0.000 3.239 322 G HA2 0.414 4.374 3.960 -0.001 0.000 0.666 322 G HA3 0.414 4.374 3.960 -0.001 0.000 0.666 322 G C -0.326 174.514 174.900 -0.099 0.000 1.313 322 G CA -0.477 44.586 45.100 -0.063 0.000 1.001 322 G HN 1.005 nan 8.290 nan 0.000 0.573 323 G N 0.749 109.467 108.800 -0.135 0.000 2.733 323 G HA2 0.595 4.555 3.960 -0.001 0.000 0.297 323 G HA3 0.595 4.555 3.960 -0.001 0.000 0.297 323 G C -0.036 174.782 174.900 -0.136 0.000 1.452 323 G CA 0.213 45.222 45.100 -0.151 0.000 0.940 323 G HN 0.336 nan 8.290 nan 0.000 0.547 324 D N -0.091 120.238 120.400 -0.117 0.000 2.194 324 D HA 0.045 4.685 4.640 -0.001 0.000 0.204 324 D C 0.441 176.733 176.300 -0.012 0.000 0.964 324 D CA 1.202 55.147 54.000 -0.091 0.000 0.846 324 D CB 0.242 40.965 40.800 -0.128 0.000 0.962 324 D HN 0.576 nan 8.370 nan 0.000 0.490 325 H N -0.918 117.984 119.070 -0.280 0.000 2.622 325 H HA 0.538 5.093 4.556 -0.001 0.000 0.363 325 H C -1.065 174.038 175.328 -0.374 0.000 1.151 325 H CA -1.076 54.784 56.048 -0.314 0.000 1.184 325 H CB 2.650 32.210 29.762 -0.335 0.000 1.643 325 H HN -0.117 nan 8.280 nan 0.000 0.531 326 L N 1.898 123.021 121.223 -0.166 0.000 2.455 326 L HA 0.231 4.570 4.340 -0.001 0.000 0.264 326 L C -0.817 176.017 176.870 -0.060 0.000 0.968 326 L CA -0.420 54.322 54.840 -0.163 0.000 0.827 326 L CB 1.624 43.591 42.059 -0.153 0.000 1.317 326 L HN 0.707 nan 8.230 nan 0.000 0.407 327 H N 2.490 121.435 119.070 -0.208 0.000 2.928 327 H HA 0.162 4.717 4.556 -0.001 0.000 0.338 327 H C 0.288 175.527 175.328 -0.147 0.000 1.047 327 H CA 0.825 56.757 56.048 -0.194 0.000 1.435 327 H CB 1.016 30.598 29.762 -0.300 0.000 1.428 327 H HN 0.775 nan 8.280 nan 0.000 0.590 328 S N 1.772 117.472 115.700 -0.001 0.000 2.603 328 S HA 0.288 4.758 4.470 -0.001 0.000 0.232 328 S C 0.993 175.719 174.600 0.209 0.000 1.016 328 S CA 0.079 58.412 58.200 0.222 0.000 0.976 328 S CB 1.004 64.424 63.200 0.366 0.000 0.921 328 S HN 1.088 nan 8.310 nan 0.000 0.516 329 G N 1.321 110.125 108.800 0.006 0.000 2.795 329 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.664 329 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.664 329 G C 0.314 175.276 174.900 0.103 0.000 1.381 329 G CA 0.191 45.310 45.100 0.032 0.000 0.853 329 G HN 1.022 nan 8.290 nan 0.000 0.545 330 T N -3.356 111.232 114.554 0.058 0.000 2.959 330 T HA 0.448 4.797 4.350 -0.001 0.000 0.254 330 T C 1.828 176.594 174.700 0.110 0.000 1.003 330 T CA 1.344 63.489 62.100 0.075 0.000 0.950 330 T CB 0.447 69.239 68.868 -0.127 0.000 1.090 330 T HN 2.283 nan 8.240 nan 0.000 0.503 331 V N 0.774 120.723 119.914 0.057 0.000 0.481 331 V HA -0.334 3.785 4.120 -0.001 0.000 0.092 331 V C 2.057 178.159 176.094 0.013 0.000 2.400 331 V CA 1.978 64.292 62.300 0.023 0.000 3.646 331 V CB -1.937 29.877 31.823 -0.016 0.000 0.927 331 V HN 0.704 nan 8.190 nan 0.000 0.973 332 V N -1.342 118.555 119.914 -0.029 0.000 3.650 332 V HA 0.681 4.801 4.120 -0.001 0.000 0.271 332 V C 1.281 177.294 176.094 -0.135 0.000 1.281 332 V CA 1.296 63.573 62.300 -0.040 0.000 1.120 332 V CB 0.019 31.829 31.823 -0.022 0.000 0.856 332 V HN 0.906 nan 8.190 nan 0.000 0.443 333 G N 1.355 110.009 108.800 -0.244 0.000 2.531 333 G HA2 0.267 4.226 3.960 -0.001 0.000 0.253 333 G HA3 0.267 4.226 3.960 -0.001 0.000 0.253 333 G C 0.767 175.358 174.900 -0.515 0.000 1.439 333 G CA 0.072 44.926 45.100 -0.411 0.000 1.056 333 G HN 0.476 nan 8.290 nan 0.000 0.555 334 K N -1.183 118.691 120.400 -0.877 0.000 2.366 334 K HA 0.127 4.446 4.320 -0.001 0.000 0.198 334 K C 0.189 176.588 176.600 -0.334 0.000 1.044 334 K CA 0.403 56.166 56.287 -0.872 0.000 0.973 334 K CB -0.234 31.746 32.500 -0.866 0.000 0.767 334 K HN 0.178 nan 8.250 nan 0.000 0.475 335 L N 1.808 122.888 121.223 -0.238 0.000 2.331 335 L HA 0.304 4.643 4.340 -0.001 0.000 0.275 335 L C -0.032 176.797 176.870 -0.069 0.000 1.022 335 L CA -0.926 53.834 54.840 -0.133 0.000 0.812 335 L CB 1.771 43.767 42.059 -0.104 0.000 1.257 335 L HN 0.091 nan 8.230 nan 0.000 0.435 336 E N 0.786 120.962 120.200 -0.040 0.000 2.392 336 E HA 0.474 4.824 4.350 -0.001 0.000 0.264 336 E C -0.342 176.283 176.600 0.041 0.000 1.024 336 E CA -0.020 56.386 56.400 0.011 0.000 0.903 336 E CB 0.761 30.466 29.700 0.008 0.000 0.963 336 E HN 0.749 nan 8.360 nan 0.000 0.432 337 G N 4.120 112.963 108.800 0.071 0.000 1.974 337 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.303 337 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.303 337 G C -1.071 173.879 174.900 0.083 0.000 2.080 337 G CA -0.734 44.432 45.100 0.112 0.000 0.896 337 G HN 0.475 nan 8.290 nan 0.000 0.514 338 E N 2.290 122.547 120.200 0.096 0.000 2.392 338 E HA 0.128 4.477 4.350 -0.001 0.000 0.264 338 E C 1.491 178.092 176.600 0.000 0.000 1.024 338 E CA -0.538 55.897 56.400 0.058 0.000 0.903 338 E CB 1.017 30.763 29.700 0.078 0.000 0.963 338 E HN 0.584 nan 8.360 nan 0.000 0.432 339 R N 3.164 123.647 120.500 -0.028 0.000 2.115 339 R HA -0.204 4.136 4.340 -0.001 0.000 0.239 339 R C 1.487 177.714 176.300 -0.121 0.000 1.133 339 R CA 1.929 57.975 56.100 -0.089 0.000 0.935 339 R CB 0.048 30.305 30.300 -0.071 0.000 0.853 339 R HN 0.510 nan 8.270 nan 0.000 0.433 340 E N 0.010 120.166 120.200 -0.074 0.000 2.072 340 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 340 E C 2.154 178.700 176.600 -0.089 0.000 0.985 340 E CA 1.019 57.373 56.400 -0.078 0.000 0.801 340 E CB -0.298 29.376 29.700 -0.043 0.000 0.750 340 E HN 0.222 nan 8.360 nan 0.000 0.452 341 V N 1.452 121.344 119.914 -0.037 0.000 2.287 341 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 341 V C 2.369 178.318 176.094 -0.242 0.000 1.053 341 V CA 2.267 64.582 62.300 0.026 0.000 1.027 341 V CB -0.866 31.092 31.823 0.225 0.000 0.646 341 V HN 0.290 nan 8.190 nan 0.000 0.447 342 T N 0.215 114.511 114.554 -0.429 0.000 2.701 342 T HA -0.100 4.250 4.350 -0.001 0.000 0.263 342 T C 1.904 176.101 174.700 -0.838 0.000 1.040 342 T CA 1.498 62.997 62.100 -1.001 0.000 1.147 342 T CB -0.322 68.283 68.868 -0.438 0.000 0.865 342 T HN 0.285 nan 8.240 nan 0.000 0.426 343 L N 0.748 121.704 121.223 -0.445 0.000 2.081 343 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 343 L C 2.937 179.682 176.870 -0.208 0.000 1.080 343 L CA 1.399 56.060 54.840 -0.299 0.000 0.754 343 L CB -1.052 40.881 42.059 -0.211 0.000 0.893 343 L HN 0.374 nan 8.230 nan 0.000 0.433 344 G N 0.955 109.642 108.800 -0.189 0.000 2.453 344 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.215 344 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.215 344 G C 1.290 176.218 174.900 0.048 0.000 1.201 344 G CA 1.065 46.134 45.100 -0.050 0.000 0.784 344 G HN 0.483 nan 8.290 nan 0.000 0.545 345 F N 0.705 120.740 119.950 0.141 0.000 2.407 345 F HA 0.222 4.748 4.527 -0.001 0.000 0.299 345 F C 2.211 178.101 175.800 0.149 0.000 1.097 345 F CA 0.069 58.170 58.000 0.169 0.000 1.422 345 F CB -0.933 38.216 39.000 0.249 0.000 1.067 345 F HN 0.001 nan 8.300 nan 0.000 0.539 346 V N 1.378 121.373 119.914 0.134 0.000 2.343 346 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 346 V C 2.172 178.348 176.094 0.135 0.000 1.051 346 V CA 2.354 64.762 62.300 0.181 0.000 1.036 346 V CB -0.705 31.164 31.823 0.077 0.000 0.654 346 V HN 0.236 nan 8.190 nan 0.000 0.451 347 D N 0.065 120.520 120.400 0.092 0.000 2.117 347 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 347 D C 2.095 178.488 176.300 0.154 0.000 0.987 347 D CA 1.219 55.279 54.000 0.100 0.000 0.829 347 D CB -0.299 40.548 40.800 0.079 0.000 0.961 347 D HN 0.338 nan 8.370 nan 0.000 0.460 348 L N -0.182 121.169 121.223 0.213 0.000 2.191 348 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 348 L C 2.442 179.429 176.870 0.196 0.000 1.103 348 L CA 0.739 55.773 54.840 0.324 0.000 0.769 348 L CB -0.253 42.012 42.059 0.343 0.000 0.908 348 L HN 0.057 nan 8.230 nan 0.000 0.438 349 M N -1.383 118.273 119.600 0.093 0.000 2.236 349 M HA -0.094 4.386 4.480 -0.001 0.000 0.266 349 M C 2.262 178.461 176.300 -0.167 0.000 1.070 349 M CA 1.545 56.803 55.300 -0.071 0.000 1.137 349 M CB -0.079 32.543 32.600 0.037 0.000 1.378 349 M HN 0.111 nan 8.290 nan 0.000 0.426 350 R N -0.472 119.994 120.500 -0.057 0.000 2.146 350 R HA 0.098 4.438 4.340 -0.001 0.000 0.206 350 R C -0.012 176.261 176.300 -0.045 0.000 1.049 350 R CA 0.308 56.376 56.100 -0.053 0.000 1.029 350 R CB 0.211 30.519 30.300 0.013 0.000 0.949 350 R HN 0.250 nan 8.270 nan 0.000 0.471 351 D N 0.218 120.631 120.400 0.021 0.000 2.348 351 D HA 0.005 4.644 4.640 -0.001 0.000 0.249 351 D C 0.286 176.686 176.300 0.166 0.000 1.110 351 D CA -0.031 54.028 54.000 0.098 0.000 0.967 351 D CB 1.146 42.034 40.800 0.146 0.000 1.139 351 D HN -0.097 nan 8.370 nan 0.000 0.466 352 D N -1.181 119.347 120.400 0.214 0.000 2.271 352 D HA -0.070 4.570 4.640 -0.001 0.000 0.206 352 D C -0.690 175.862 176.300 0.419 0.000 0.967 352 D CA 0.528 54.708 54.000 0.300 0.000 0.867 352 D CB 0.276 41.203 40.800 0.213 0.000 0.960 352 D HN 0.306 nan 8.370 nan 0.000 0.509 353 Y N -0.188 120.229 120.300 0.195 0.000 2.362 353 Y HA 0.435 4.984 4.550 -0.001 0.000 0.326 353 Y C -1.694 174.278 175.900 0.121 0.000 1.083 353 Y CA -0.954 57.226 58.100 0.133 0.000 1.073 353 Y CB 1.617 40.126 38.460 0.082 0.000 1.211 353 Y HN -0.330 nan 8.280 nan 0.000 0.433 354 V N 5.984 125.816 119.914 -0.137 0.000 2.409 354 V HA 0.322 4.441 4.120 -0.001 0.000 0.290 354 V C -0.427 175.574 176.094 -0.155 0.000 1.017 354 V CA -1.012 61.267 62.300 -0.035 0.000 0.841 354 V CB 1.397 33.255 31.823 0.058 0.000 1.003 354 V HN 0.673 nan 8.190 nan 0.000 0.426 355 E N 2.910 123.088 120.200 -0.036 0.000 2.383 355 E HA 0.118 4.467 4.350 -0.001 0.000 0.264 355 E C 0.139 176.729 176.600 -0.017 0.000 1.050 355 E CA -0.403 55.985 56.400 -0.020 0.000 0.896 355 E CB 1.115 30.858 29.700 0.071 0.000 0.982 355 E HN 0.558 nan 8.360 nan 0.000 0.424 356 K N 2.024 122.415 120.400 -0.015 0.000 2.550 356 K HA -0.155 4.164 4.320 -0.001 0.000 0.280 356 K C -0.561 176.018 176.600 -0.035 0.000 0.987 356 K CA 0.771 57.046 56.287 -0.019 0.000 1.048 356 K CB 0.288 32.779 32.500 -0.016 0.000 0.879 356 K HN 0.344 nan 8.250 nan 0.000 0.491 357 D N 3.836 124.199 120.400 -0.062 0.000 2.362 357 D HA 0.129 4.768 4.640 -0.001 0.000 0.232 357 D C 0.236 176.464 176.300 -0.120 0.000 1.329 357 D CA -0.457 53.501 54.000 -0.070 0.000 0.944 357 D CB 0.530 41.308 40.800 -0.037 0.000 1.471 357 D HN 0.499 nan 8.370 nan 0.000 0.533 358 R N 0.686 121.080 120.500 -0.176 0.000 2.152 358 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 358 R C 1.824 178.016 176.300 -0.180 0.000 1.117 358 R CA 1.153 57.090 56.100 -0.272 0.000 0.981 358 R CB -0.480 29.632 30.300 -0.314 0.000 0.870 358 R HN 0.492 nan 8.270 nan 0.000 0.451 359 S N 0.631 116.262 115.700 -0.114 0.000 2.507 359 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 359 S C 1.258 175.820 174.600 -0.064 0.000 0.988 359 S CA 0.512 58.665 58.200 -0.077 0.000 0.944 359 S CB 0.075 63.241 63.200 -0.057 0.000 0.762 359 S HN 0.204 nan 8.310 nan 0.000 0.526 360 R N 0.270 120.729 120.500 -0.067 0.000 2.577 360 R HA 0.346 4.686 4.340 -0.001 0.000 0.344 360 R C 1.271 177.551 176.300 -0.033 0.000 1.037 360 R CA 0.340 56.411 56.100 -0.048 0.000 1.102 360 R CB -0.162 30.111 30.300 -0.044 0.000 1.313 360 R HN 0.509 nan 8.270 nan 0.000 0.561 361 G N 1.904 110.664 108.800 -0.067 0.000 2.148 361 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.254 361 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.254 361 G C 0.169 175.099 174.900 0.050 0.000 0.981 361 G CA -0.031 45.049 45.100 -0.033 0.000 0.670 361 G HN 0.339 nan 8.290 nan 0.000 0.528 362 I N 0.921 121.481 120.570 -0.017 0.000 2.281 362 I HA 0.308 4.478 4.170 -0.001 0.000 0.293 362 I C 1.318 177.411 176.117 -0.040 0.000 1.085 362 I CA -0.853 60.473 61.300 0.043 0.000 1.257 362 I CB 0.359 38.378 38.000 0.031 0.000 1.430 362 I HN 0.068 nan 8.210 nan 0.000 0.489 363 Y N 5.168 125.360 120.300 -0.181 0.000 2.420 363 Y HA 0.133 4.683 4.550 -0.001 0.000 0.292 363 Y C 0.325 175.896 175.900 -0.548 0.000 1.119 363 Y CA 0.616 58.475 58.100 -0.402 0.000 1.229 363 Y CB -0.012 38.069 38.460 -0.632 0.000 1.026 363 Y HN 0.299 nan 8.280 nan 0.000 0.554 364 F N -1.614 118.435 119.950 0.165 0.000 2.565 364 F HA 0.368 4.894 4.527 -0.001 0.000 0.313 364 F C 0.296 176.077 175.800 -0.032 0.000 1.091 364 F CA -1.764 56.276 58.000 0.067 0.000 0.915 364 F CB 0.999 40.031 39.000 0.053 0.000 1.208 364 F HN -0.496 nan 8.300 nan 0.000 0.453 365 T N 1.996 116.621 114.554 0.118 0.000 2.902 365 T HA 0.180 4.530 4.350 -0.001 0.000 0.301 365 T C -0.365 174.228 174.700 -0.178 0.000 1.012 365 T CA 0.161 62.211 62.100 -0.083 0.000 1.151 365 T CB 0.370 69.174 68.868 -0.106 0.000 0.946 365 T HN 0.444 nan 8.240 nan 0.000 0.542 366 Q N 2.843 122.449 119.800 -0.323 0.000 2.325 366 Q HA 0.340 4.680 4.340 -0.001 0.000 0.270 366 Q C -1.448 174.215 176.000 -0.562 0.000 1.020 366 Q CA -0.687 54.860 55.803 -0.427 0.000 0.785 366 Q CB 1.265 29.771 28.738 -0.386 0.000 1.259 366 Q HN 0.477 nan 8.270 nan 0.000 0.452 367 D N 3.988 124.101 120.400 -0.477 0.000 2.392 367 D HA 0.259 4.899 4.640 -0.001 0.000 0.228 367 D C -1.117 175.066 176.300 -0.196 0.000 1.074 367 D CA -0.217 53.664 54.000 -0.198 0.000 0.838 367 D CB 0.390 41.207 40.800 0.029 0.000 1.067 367 D HN 0.477 nan 8.370 nan 0.000 0.511 371 M N 3.881 123.557 119.600 0.127 0.000 2.260 371 M HA 0.158 4.638 4.480 -0.001 0.000 0.348 371 M C -2.550 173.725 176.300 -0.042 0.000 1.342 371 M CA -0.804 54.528 55.300 0.054 0.000 1.040 371 M CB 0.260 32.917 32.600 0.095 0.000 1.810 371 M HN -0.128 nan 8.290 nan 0.000 0.453 372 P HA 0.081 nan 4.420 nan 0.000 0.267 372 P C -0.461 176.739 177.300 -0.168 0.000 1.200 372 P CA -0.059 62.996 63.100 -0.075 0.000 0.772 372 P CB 0.298 31.969 31.700 -0.048 0.000 0.855 373 G N 1.264 109.982 108.800 -0.137 0.000 2.467 373 G HA2 0.400 4.359 3.960 -0.001 0.000 0.257 373 G HA3 0.400 4.359 3.960 -0.001 0.000 0.257 373 G C -0.656 174.152 174.900 -0.153 0.000 1.227 373 G CA -0.377 44.615 45.100 -0.180 0.000 0.835 373 G HN 0.356 nan 8.290 nan 0.000 0.556 374 V N 3.174 122.977 119.914 -0.185 0.000 2.439 374 V HA 0.253 4.372 4.120 -0.001 0.000 0.282 374 V C 0.475 176.509 176.094 -0.100 0.000 1.039 374 V CA -0.734 61.479 62.300 -0.146 0.000 0.913 374 V CB 1.454 33.163 31.823 -0.191 0.000 0.983 374 V HN 0.811 nan 8.190 nan 0.000 0.460 375 M N 9.767 129.314 119.600 -0.088 0.000 2.251 375 M HA 0.285 4.765 4.480 -0.001 0.000 0.346 375 M C -2.294 173.904 176.300 -0.171 0.000 1.499 375 M CA -1.380 53.839 55.300 -0.135 0.000 1.128 375 M CB 0.516 32.986 32.600 -0.218 0.000 1.809 375 M HN 0.348 nan 8.290 nan 0.000 0.464 376 P HA 0.098 nan 4.420 nan 0.000 0.271 376 P C -1.226 175.899 177.300 -0.291 0.000 1.216 376 P CA -0.188 62.845 63.100 -0.113 0.000 0.771 376 P CB 0.570 32.288 31.700 0.030 0.000 0.864 377 V N 3.131 122.851 119.914 -0.323 0.000 2.350 377 V HA 0.478 4.598 4.120 -0.001 0.000 0.285 377 V C 0.504 176.286 176.094 -0.520 0.000 1.014 377 V CA -0.818 61.205 62.300 -0.460 0.000 0.831 377 V CB 1.162 32.688 31.823 -0.495 0.000 1.000 377 V HN 0.667 nan 8.190 nan 0.000 0.433 378 A N 3.947 126.403 122.820 -0.606 0.000 2.279 378 A HA 0.784 5.104 4.320 -0.001 0.000 0.306 378 A C 0.104 177.412 177.584 -0.459 0.000 1.300 378 A CA -0.163 51.536 52.037 -0.563 0.000 0.925 378 A CB 0.802 19.295 19.000 -0.846 0.000 1.152 378 A HN 0.826 nan 8.150 nan 0.000 0.544 379 S N 1.804 117.301 115.700 -0.339 0.000 2.536 379 S HA 0.761 5.230 4.470 -0.001 0.000 0.271 379 S C -0.486 173.995 174.600 -0.198 0.000 1.134 379 S CA 0.377 58.407 58.200 -0.284 0.000 0.897 379 S CB 1.351 64.444 63.200 -0.179 0.000 1.094 379 S HN 2.549 nan 8.310 nan 0.000 0.473 380 G N 1.702 110.365 108.800 -0.229 0.000 2.949 380 G HA2 0.445 4.405 3.960 -0.001 0.000 0.658 380 G HA3 0.445 4.405 3.960 -0.001 0.000 0.658 380 G C 0.816 175.527 174.900 -0.314 0.000 1.194 380 G CA 0.259 45.235 45.100 -0.206 0.000 1.204 380 G HN 2.143 nan 8.290 nan 0.000 0.524 381 G N 0.250 108.880 108.800 -0.284 0.000 2.176 381 G HA2 0.009 3.968 3.960 -0.001 0.000 0.252 381 G HA3 0.009 3.968 3.960 -0.001 0.000 0.252 381 G C 0.546 175.323 174.900 -0.206 0.000 1.024 381 G CA 0.977 45.872 45.100 -0.343 0.000 0.755 381 G HN 2.276 nan 8.290 nan 0.000 0.507 382 I N -2.211 118.241 120.570 -0.196 0.000 2.648 382 I HA 0.969 5.138 4.170 -0.001 0.000 0.304 382 I C 0.155 176.433 176.117 0.268 0.000 1.009 382 I CA -1.468 59.779 61.300 -0.088 0.000 1.114 382 I CB 1.796 39.587 38.000 -0.347 0.000 1.293 382 I HN 0.326 nan 8.210 nan 0.000 0.449 383 H N 1.435 120.873 119.070 0.612 0.000 2.943 383 H HA 0.475 5.031 4.556 -0.001 0.000 0.323 383 H C 0.672 176.133 175.328 0.222 0.000 1.296 383 H CA -0.444 55.744 56.048 0.233 0.000 1.155 383 H CB 0.553 30.149 29.762 -0.277 0.000 1.882 383 H HN 0.366 nan 8.280 nan 0.000 0.553 384 V N -2.804 117.228 119.914 0.196 0.000 2.370 384 V HA -0.275 3.845 4.120 -0.001 0.000 0.252 384 V C 1.402 177.491 176.094 -0.009 0.000 1.068 384 V CA 1.946 64.214 62.300 -0.054 0.000 1.061 384 V CB -1.293 30.400 31.823 -0.216 0.000 0.656 384 V HN 0.791 nan 8.190 nan 0.000 0.455 385 W N -0.331 121.100 121.300 0.218 0.000 2.465 385 W HA 0.017 4.676 4.660 -0.001 0.000 0.268 385 W C 2.645 179.120 176.519 -0.073 0.000 1.242 385 W CA 1.089 58.466 57.345 0.053 0.000 1.248 385 W CB -0.430 29.093 29.460 0.106 0.000 1.118 385 W HN 0.355 nan 8.180 nan 0.000 0.587 386 H N -0.752 118.427 119.070 0.182 0.000 2.547 386 H HA -0.038 4.517 4.556 -0.001 0.000 0.272 386 H C 1.909 177.327 175.328 0.151 0.000 0.989 386 H CA 1.121 57.234 56.048 0.109 0.000 1.214 386 H CB -0.388 29.380 29.762 0.010 0.000 1.389 386 H HN 0.186 nan 8.280 nan 0.000 0.577 387 M N 1.448 121.195 119.600 0.245 0.000 2.082 387 M HA -0.081 4.399 4.480 -0.001 0.000 0.258 387 M C -0.942 175.457 176.300 0.164 0.000 1.069 387 M CA 1.620 57.037 55.300 0.195 0.000 1.102 387 M CB -0.924 31.724 32.600 0.080 0.000 1.336 387 M HN 0.053 nan 8.290 nan 0.000 0.404 388 P HA -0.108 nan 4.420 nan 0.000 0.215 388 P C 1.148 178.524 177.300 0.127 0.000 1.157 388 P CA 2.315 65.489 63.100 0.123 0.000 0.868 388 P CB -0.360 31.413 31.700 0.123 0.000 0.788 389 A N -0.879 122.030 122.820 0.148 0.000 1.933 389 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 389 A C 2.237 179.903 177.584 0.136 0.000 1.175 389 A CA 1.410 53.523 52.037 0.126 0.000 0.628 389 A CB -1.646 17.440 19.000 0.143 0.000 0.814 389 A HN 0.103 nan 8.150 nan 0.000 0.444 390 L N -0.653 120.689 121.223 0.198 0.000 2.017 390 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 390 L C 2.543 179.590 176.870 0.295 0.000 1.073 390 L CA 1.154 56.168 54.840 0.290 0.000 0.745 390 L CB -0.601 41.611 42.059 0.256 0.000 0.894 390 L HN 0.241 nan 8.230 nan 0.000 0.432 391 V N -0.332 119.700 119.914 0.196 0.000 2.343 391 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 391 V C 2.591 178.755 176.094 0.117 0.000 1.051 391 V CA 1.852 64.245 62.300 0.155 0.000 1.036 391 V CB -0.551 31.341 31.823 0.115 0.000 0.654 391 V HN 0.494 nan 8.190 nan 0.000 0.451 392 E N 0.234 120.486 120.200 0.086 0.000 2.077 392 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 392 E C 2.167 178.757 176.600 -0.016 0.000 0.989 392 E CA 1.648 58.071 56.400 0.038 0.000 0.800 392 E CB -0.125 29.594 29.700 0.033 0.000 0.746 392 E HN 0.618 nan 8.360 nan 0.000 0.452 393 I N -0.453 120.079 120.570 -0.062 0.000 2.202 393 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 393 I C 1.959 177.860 176.117 -0.360 0.000 1.091 393 I CA 1.077 62.201 61.300 -0.293 0.000 1.368 393 I CB -0.173 37.512 38.000 -0.524 0.000 1.058 393 I HN 0.031 nan 8.210 nan 0.000 0.410 394 F N 0.158 120.103 119.950 -0.007 0.000 2.582 394 F HA 0.335 4.861 4.527 -0.001 0.000 0.290 394 F C 1.615 177.414 175.800 -0.001 0.000 1.115 394 F CA 0.617 58.609 58.000 -0.012 0.000 1.445 394 F CB -0.530 38.459 39.000 -0.019 0.000 1.126 394 F HN 0.140 nan 8.300 nan 0.000 0.574 395 G N 0.725 109.626 108.800 0.168 0.000 2.645 395 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.239 395 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.239 395 G C 0.214 175.184 174.900 0.116 0.000 1.331 395 G CA 0.143 45.311 45.100 0.113 0.000 0.890 395 G HN 0.149 nan 8.290 nan 0.000 0.572 396 D N 0.505 120.955 120.400 0.084 0.000 2.234 396 D HA 0.084 4.724 4.640 -0.001 0.000 0.205 396 D C 0.858 177.189 176.300 0.052 0.000 0.962 396 D CA 1.095 55.136 54.000 0.068 0.000 0.855 396 D CB -0.077 40.763 40.800 0.066 0.000 0.951 396 D HN 0.350 nan 8.370 nan 0.000 0.500 397 D N 0.788 121.223 120.400 0.057 0.000 2.619 397 D HA 0.481 5.121 4.640 -0.001 0.000 0.224 397 D C -0.397 175.905 176.300 0.004 0.000 1.133 397 D CA 0.114 54.131 54.000 0.029 0.000 1.017 397 D CB 0.187 41.010 40.800 0.037 0.000 1.077 397 D HN 0.017 nan 8.370 nan 0.000 0.503 398 A N 0.345 123.136 122.820 -0.048 0.000 2.608 398 A HA 0.507 4.827 4.320 -0.001 0.000 0.292 398 A C -1.213 176.264 177.584 -0.177 0.000 1.066 398 A CA -0.776 51.169 52.037 -0.153 0.000 0.676 398 A CB 1.394 20.270 19.000 -0.208 0.000 1.277 398 A HN 0.382 nan 8.150 nan 0.000 0.413 399 C N 2.120 121.259 119.300 -0.268 0.000 2.322 399 C HA 0.774 5.233 4.460 -0.001 0.000 0.324 399 C C -0.725 174.121 174.990 -0.240 0.000 1.284 399 C CA -0.573 58.335 59.018 -0.184 0.000 1.606 399 C CB -1.129 26.499 27.740 -0.186 0.000 2.251 399 C HN 0.660 nan 8.230 nan 0.000 0.502 400 L N 6.597 127.738 121.223 -0.138 0.000 2.296 400 L HA 0.527 4.866 4.340 -0.001 0.000 0.286 400 L C -0.106 176.647 176.870 -0.194 0.000 1.023 400 L CA -0.138 54.574 54.840 -0.212 0.000 0.812 400 L CB 1.120 43.163 42.059 -0.027 0.000 1.223 400 L HN 0.625 nan 8.230 nan 0.000 0.421 401 Q N 3.556 123.082 119.800 -0.457 0.000 2.333 401 Q HA 0.534 4.874 4.340 -0.001 0.000 0.267 401 Q C -1.503 174.145 176.000 -0.586 0.000 1.012 401 Q CA -0.450 55.159 55.803 -0.323 0.000 0.824 401 Q CB 2.547 31.162 28.738 -0.205 0.000 1.290 401 Q HN 0.434 nan 8.270 nan 0.000 0.449 402 F N 0.910 120.822 119.950 -0.063 0.000 2.532 402 F HA 0.350 4.876 4.527 -0.001 0.000 0.365 402 F C 0.897 176.667 175.800 -0.050 0.000 1.112 402 F CA -0.692 57.268 58.000 -0.066 0.000 1.082 402 F CB 1.271 40.236 39.000 -0.060 0.000 1.319 402 F HN 0.752 nan 8.300 nan 0.000 0.457 403 G N 1.541 110.370 108.800 0.049 0.000 2.658 403 G HA2 0.054 4.013 3.960 -0.001 0.000 0.217 403 G HA3 0.054 4.013 3.960 -0.001 0.000 0.217 403 G C 1.780 176.722 174.900 0.069 0.000 1.319 403 G CA 0.589 45.714 45.100 0.042 0.000 0.885 403 G HN 0.730 nan 8.290 nan 0.000 0.553 404 G N 0.701 109.534 108.800 0.054 0.000 2.469 404 G HA2 0.000 3.960 3.960 -0.001 0.000 0.220 404 G HA3 0.000 3.960 3.960 -0.001 0.000 0.220 404 G C 1.675 176.622 174.900 0.078 0.000 1.136 404 G CA 1.421 46.574 45.100 0.087 0.000 0.759 404 G HN 0.747 nan 8.290 nan 0.000 0.562 405 G N -0.952 107.833 108.800 -0.025 0.000 2.708 405 G HA2 0.150 4.110 3.960 -0.001 0.000 0.210 405 G HA3 0.150 4.110 3.960 -0.001 0.000 0.210 405 G C 1.414 176.380 174.900 0.111 0.000 1.141 405 G CA 1.564 46.555 45.100 -0.182 0.000 0.788 405 G HN 0.428 nan 8.290 nan 0.000 0.531 406 T N 0.032 114.699 114.554 0.188 0.000 3.138 406 T HA 0.101 4.451 4.350 -0.001 0.000 0.245 406 T C 1.957 176.781 174.700 0.208 0.000 0.982 406 T CA -0.137 62.072 62.100 0.183 0.000 1.134 406 T CB -0.019 68.911 68.868 0.103 0.000 1.032 406 T HN 0.056 nan 8.240 nan 0.000 0.442 407 L N 1.557 122.877 121.223 0.162 0.000 2.552 407 L HA 0.270 4.609 4.340 -0.001 0.000 0.227 407 L C 2.220 179.208 176.870 0.197 0.000 1.146 407 L CA 0.796 55.718 54.840 0.137 0.000 0.858 407 L CB -0.200 41.905 42.059 0.076 0.000 0.969 407 L HN 0.362 nan 8.230 nan 0.000 0.451 408 G N -2.994 105.996 108.800 0.317 0.000 3.088 408 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.217 408 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.217 408 G C 0.523 175.619 174.900 0.327 0.000 1.159 408 G CA -0.295 45.040 45.100 0.391 0.000 0.760 408 G HN 0.269 nan 8.290 nan 0.000 0.550 409 H N 2.027 121.237 119.070 0.233 0.000 2.848 409 H HA 0.083 4.638 4.556 -0.001 0.000 0.341 409 H C -1.113 174.166 175.328 -0.081 0.000 1.060 409 H CA -1.104 54.930 56.048 -0.022 0.000 1.444 409 H CB 2.036 31.808 29.762 0.017 0.000 1.446 409 H HN 0.019 nan 8.280 nan 0.000 0.583 410 P HA -0.129 nan 4.420 nan 0.000 0.225 410 P C 0.668 178.182 177.300 0.357 0.000 1.148 410 P CA 1.041 64.108 63.100 -0.054 0.000 0.779 410 P CB 0.095 31.663 31.700 -0.221 0.000 0.780 411 W N 0.245 121.730 121.300 0.308 0.000 3.220 411 W HA 0.500 5.159 4.660 -0.001 0.000 0.328 411 W C 1.115 177.683 176.519 0.083 0.000 1.205 411 W CA 0.477 57.926 57.345 0.174 0.000 1.773 411 W CB -0.575 28.979 29.460 0.157 0.000 1.086 411 W HN 0.050 nan 8.180 nan 0.000 0.622 412 G N 0.805 109.784 108.800 0.298 0.000 2.498 412 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.651 412 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.651 412 G C 0.588 175.524 174.900 0.060 0.000 1.284 412 G CA -0.200 44.985 45.100 0.142 0.000 0.950 412 G HN -0.058 nan 8.290 nan 0.000 0.511 413 N N -0.023 118.688 118.700 0.017 0.000 2.106 413 N HA 0.027 4.767 4.740 -0.001 0.000 0.188 413 N C 2.721 178.182 175.510 -0.082 0.000 1.029 413 N CA 2.539 55.575 53.050 -0.023 0.000 0.848 413 N CB -0.680 37.786 38.487 -0.036 0.000 1.007 413 N HN 1.066 nan 8.380 nan 0.000 0.423 414 A N 1.472 124.232 122.820 -0.100 0.000 1.877 414 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 414 A C -0.191 177.312 177.584 -0.134 0.000 1.186 414 A CA 1.326 53.288 52.037 -0.124 0.000 0.620 414 A CB -1.535 17.388 19.000 -0.129 0.000 0.822 414 A HN 0.219 nan 8.150 nan 0.000 0.443 415 P HA -0.093 nan 4.420 nan 0.000 0.215 415 P C 1.745 178.684 177.300 -0.602 0.000 1.153 415 P CA 1.711 64.638 63.100 -0.287 0.000 0.853 415 P CB -0.355 31.246 31.700 -0.165 0.000 0.788 416 G N 0.184 108.637 108.800 -0.579 0.000 2.446 416 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 416 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 416 G C 1.672 176.483 174.900 -0.148 0.000 1.168 416 G CA 1.054 45.976 45.100 -0.296 0.000 0.771 416 G HN 0.323 nan 8.290 nan 0.000 0.551 417 A N 1.216 123.958 122.820 -0.129 0.000 1.877 417 A HA 0.245 4.564 4.320 -0.001 0.000 0.216 417 A C 2.849 180.360 177.584 -0.121 0.000 1.186 417 A CA 2.376 54.351 52.037 -0.103 0.000 0.620 417 A CB -0.899 18.050 19.000 -0.086 0.000 0.822 417 A HN 0.857 nan 8.150 nan 0.000 0.443 418 A N -0.102 122.641 122.820 -0.128 0.000 1.908 418 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 418 A C 2.517 180.028 177.584 -0.123 0.000 1.181 418 A CA 2.300 54.277 52.037 -0.101 0.000 0.627 418 A CB -1.070 17.884 19.000 -0.076 0.000 0.818 418 A HN 1.101 nan 8.150 nan 0.000 0.445 419 A N 0.264 122.983 122.820 -0.168 0.000 1.883 419 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 419 A C 1.909 179.370 177.584 -0.206 0.000 1.186 419 A CA 1.917 53.850 52.037 -0.172 0.000 0.624 419 A CB -0.909 18.029 19.000 -0.104 0.000 0.822 419 A HN 0.714 nan 8.150 nan 0.000 0.444 420 N N -1.187 117.365 118.700 -0.246 0.000 2.120 420 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 420 N C 1.972 177.335 175.510 -0.246 0.000 1.024 420 N CA 1.394 54.209 53.050 -0.391 0.000 0.852 420 N CB -0.147 38.006 38.487 -0.557 0.000 1.003 420 N HN 0.424 nan 8.380 nan 0.000 0.424 421 R N 1.157 121.568 120.500 -0.149 0.000 2.075 421 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 421 R C 1.744 178.020 176.300 -0.039 0.000 1.126 421 R CA 0.979 57.035 56.100 -0.075 0.000 0.963 421 R CB -0.734 29.536 30.300 -0.050 0.000 0.858 421 R HN 0.023 nan 8.270 nan 0.000 0.435 422 V N 0.853 120.741 119.914 -0.044 0.000 2.295 422 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 422 V C 2.359 178.434 176.094 -0.032 0.000 1.049 422 V CA 2.036 64.340 62.300 0.008 0.000 1.024 422 V CB -1.013 30.771 31.823 -0.064 0.000 0.648 422 V HN 0.550 nan 8.190 nan 0.000 0.447 423 A N -0.208 122.537 122.820 -0.125 0.000 1.883 423 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 423 A C 2.182 179.735 177.584 -0.052 0.000 1.186 423 A CA 2.288 54.247 52.037 -0.130 0.000 0.624 423 A CB -0.652 18.225 19.000 -0.204 0.000 0.822 423 A HN 0.476 nan 8.150 nan 0.000 0.444 424 L N 0.057 121.252 121.223 -0.047 0.000 2.017 424 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 424 L C 2.205 179.095 176.870 0.033 0.000 1.073 424 L CA 2.552 57.397 54.840 0.008 0.000 0.745 424 L CB -0.653 41.414 42.059 0.013 0.000 0.894 424 L HN 0.523 nan 8.230 nan 0.000 0.432 425 E N -0.415 119.809 120.200 0.039 0.000 2.106 425 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 425 E C 2.148 178.796 176.600 0.081 0.000 0.984 425 E CA 0.973 57.409 56.400 0.060 0.000 0.806 425 E CB -0.272 29.468 29.700 0.068 0.000 0.750 425 E HN 0.677 nan 8.360 nan 0.000 0.458 426 A N 0.983 123.865 122.820 0.103 0.000 1.877 426 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 426 A C 2.463 180.095 177.584 0.081 0.000 1.186 426 A CA 1.233 53.344 52.037 0.123 0.000 0.620 426 A CB -0.886 18.193 19.000 0.132 0.000 0.822 426 A HN 0.345 nan 8.150 nan 0.000 0.443 427 C N -1.041 118.294 119.300 0.059 0.000 2.429 427 C HA -0.075 4.385 4.460 -0.001 0.000 0.277 427 C C 3.058 178.084 174.990 0.061 0.000 1.262 427 C CA 1.533 60.586 59.018 0.059 0.000 1.733 427 C CB -1.515 26.261 27.740 0.060 0.000 2.010 427 C HN 0.656 nan 8.230 nan 0.000 0.483 428 T N 0.190 114.780 114.554 0.059 0.000 2.708 428 T HA -0.267 4.083 4.350 -0.001 0.000 0.266 428 T C 1.857 176.587 174.700 0.050 0.000 1.037 428 T CA 1.805 63.938 62.100 0.055 0.000 1.146 428 T CB -0.428 68.472 68.868 0.053 0.000 0.865 428 T HN 0.681 nan 8.240 nan 0.000 0.435 429 Q N 0.732 120.563 119.800 0.052 0.000 2.061 429 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 429 Q C 2.506 178.533 176.000 0.045 0.000 0.984 429 Q CA 1.682 57.512 55.803 0.045 0.000 0.846 429 Q CB -0.344 28.422 28.738 0.047 0.000 0.902 429 Q HN 0.532 nan 8.270 nan 0.000 0.421 430 A N 1.439 124.291 122.820 0.053 0.000 1.883 430 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 430 A C 2.180 179.790 177.584 0.044 0.000 1.186 430 A CA 1.598 53.666 52.037 0.051 0.000 0.624 430 A CB -0.796 18.239 19.000 0.058 0.000 0.822 430 A HN 0.445 nan 8.150 nan 0.000 0.444 431 R N 0.113 120.641 120.500 0.046 0.000 2.083 431 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 431 R C 1.898 178.220 176.300 0.036 0.000 1.137 431 R CA 1.961 58.086 56.100 0.042 0.000 0.951 431 R CB -0.615 29.713 30.300 0.046 0.000 0.851 431 R HN 0.744 nan 8.270 nan 0.000 0.434 432 N N 0.115 118.836 118.700 0.036 0.000 2.205 432 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 432 N C 1.161 176.687 175.510 0.025 0.000 1.015 432 N CA 1.157 54.225 53.050 0.030 0.000 0.862 432 N CB -0.035 38.470 38.487 0.029 0.000 0.986 432 N HN 0.423 nan 8.380 nan 0.000 0.429 433 E N -0.499 119.717 120.200 0.027 0.000 2.511 433 E HA 0.022 4.372 4.350 -0.001 0.000 0.196 433 E C 1.023 177.637 176.600 0.023 0.000 1.066 433 E CA 0.198 56.612 56.400 0.024 0.000 0.871 433 E CB 0.275 29.990 29.700 0.025 0.000 0.863 433 E HN 0.479 nan 8.360 nan 0.000 0.520 434 G N 1.398 110.213 108.800 0.025 0.000 2.179 434 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.220 434 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.220 434 G C 0.226 175.142 174.900 0.026 0.000 0.990 434 G CA -0.446 44.667 45.100 0.023 0.000 0.646 434 G HN 0.059 nan 8.290 nan 0.000 0.517 435 R N 0.832 121.351 120.500 0.030 0.000 2.643 435 R HA 0.282 4.621 4.340 -0.001 0.000 0.270 435 R C -0.690 175.631 176.300 0.034 0.000 1.061 435 R CA -0.217 55.903 56.100 0.034 0.000 1.107 435 R CB 0.554 30.878 30.300 0.040 0.000 0.999 435 R HN 0.226 nan 8.270 nan 0.000 0.460 436 D N 3.311 123.731 120.400 0.034 0.000 2.380 436 D HA 0.060 4.699 4.640 -0.001 0.000 0.230 436 D C 1.098 177.422 176.300 0.040 0.000 1.154 436 D CA -0.155 53.865 54.000 0.033 0.000 0.859 436 D CB 0.761 41.578 40.800 0.027 0.000 1.045 436 D HN 0.408 nan 8.370 nan 0.000 0.495 437 L N 3.127 124.377 121.223 0.044 0.000 2.141 437 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 437 L C 2.410 179.314 176.870 0.058 0.000 1.094 437 L CA 1.029 55.902 54.840 0.056 0.000 0.763 437 L CB -0.220 41.875 42.059 0.060 0.000 0.908 437 L HN 0.443 nan 8.230 nan 0.000 0.437 438 A N 0.095 122.942 122.820 0.045 0.000 1.933 438 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 438 A C 2.305 179.914 177.584 0.043 0.000 1.175 438 A CA 1.705 53.767 52.037 0.042 0.000 0.628 438 A CB -0.263 18.753 19.000 0.027 0.000 0.814 438 A HN 0.288 nan 8.150 nan 0.000 0.444 439 R N -0.825 119.699 120.500 0.040 0.000 2.167 439 R HA 0.181 4.520 4.340 -0.001 0.000 0.201 439 R C 1.452 177.780 176.300 0.046 0.000 1.024 439 R CA 1.207 57.330 56.100 0.037 0.000 1.053 439 R CB -0.064 30.253 30.300 0.029 0.000 0.987 439 R HN 0.606 nan 8.270 nan 0.000 0.493 440 E N -0.424 119.807 120.200 0.052 0.000 2.481 440 E HA 0.147 4.497 4.350 -0.001 0.000 0.198 440 E C 1.437 178.083 176.600 0.076 0.000 1.027 440 E CA 0.280 56.715 56.400 0.058 0.000 0.900 440 E CB 0.656 30.386 29.700 0.051 0.000 0.993 440 E HN 0.395 nan 8.360 nan 0.000 0.482 441 G N 1.510 110.362 108.800 0.086 0.000 2.446 441 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 441 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 441 G C 1.535 176.523 174.900 0.148 0.000 1.168 441 G CA 0.864 46.029 45.100 0.108 0.000 0.771 441 G HN 0.390 nan 8.290 nan 0.000 0.551 442 G N 0.789 109.698 108.800 0.181 0.000 2.469 442 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 442 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 442 G C 1.495 176.528 174.900 0.221 0.000 1.150 442 G CA 1.437 46.701 45.100 0.273 0.000 0.763 442 G HN 0.355 nan 8.290 nan 0.000 0.561 443 D N 0.051 120.530 120.400 0.132 0.000 2.117 443 D HA -0.068 4.572 4.640 -0.001 0.000 0.198 443 D C 2.800 179.147 176.300 0.079 0.000 0.982 443 D CA 0.660 54.718 54.000 0.097 0.000 0.828 443 D CB -0.446 40.398 40.800 0.073 0.000 0.967 443 D HN 0.212 nan 8.370 nan 0.000 0.464 444 V N 1.548 121.507 119.914 0.075 0.000 2.287 444 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 444 V C 2.457 178.560 176.094 0.014 0.000 1.053 444 V CA 1.042 63.376 62.300 0.058 0.000 1.027 444 V CB -0.248 31.612 31.823 0.061 0.000 0.646 444 V HN 0.183 nan 8.190 nan 0.000 0.447 445 I N -0.139 120.422 120.570 -0.015 0.000 2.202 445 I HA -0.176 3.993 4.170 -0.001 0.000 0.242 445 I C 2.659 178.661 176.117 -0.192 0.000 1.091 445 I CA 1.610 62.809 61.300 -0.167 0.000 1.368 445 I CB -1.217 36.598 38.000 -0.308 0.000 1.058 445 I HN 0.306 nan 8.210 nan 0.000 0.410 446 R N 0.294 120.767 120.500 -0.045 0.000 2.091 446 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 446 R C 2.511 178.783 176.300 -0.047 0.000 1.136 446 R CA 1.693 57.787 56.100 -0.010 0.000 0.959 446 R CB -0.274 30.089 30.300 0.104 0.000 0.856 446 R HN 0.276 nan 8.270 nan 0.000 0.437 447 S N 0.528 116.223 115.700 -0.008 0.000 2.368 447 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 447 S C 2.029 176.603 174.600 -0.043 0.000 1.030 447 S CA 1.311 59.529 58.200 0.031 0.000 0.999 447 S CB -0.154 63.106 63.200 0.100 0.000 0.844 447 S HN 0.497 nan 8.310 nan 0.000 0.459 448 A N 0.265 122.991 122.820 -0.157 0.000 1.969 448 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 448 A C 2.316 179.311 177.584 -0.982 0.000 1.169 448 A CA 1.269 52.964 52.037 -0.570 0.000 0.635 448 A CB -1.193 17.581 19.000 -0.378 0.000 0.810 448 A HN 0.611 nan 8.150 nan 0.000 0.445 449 C N -0.402 118.579 119.300 -0.532 0.000 2.409 449 C HA -0.099 4.361 4.460 -0.001 0.000 0.284 449 C C 2.610 177.391 174.990 -0.347 0.000 1.354 449 C CA 1.336 60.098 59.018 -0.426 0.000 1.787 449 C CB -1.143 26.440 27.740 -0.262 0.000 1.900 449 C HN 0.603 nan 8.230 nan 0.000 0.520 450 K N 0.128 120.355 120.400 -0.290 0.000 2.148 450 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 450 K C 1.737 178.334 176.600 -0.006 0.000 1.050 450 K CA 1.430 57.665 56.287 -0.086 0.000 0.942 450 K CB -0.115 32.412 32.500 0.045 0.000 0.724 450 K HN 0.836 nan 8.250 nan 0.000 0.446 451 W N -1.028 120.272 121.300 -0.001 0.000 3.008 451 W HA 0.356 5.016 4.660 -0.001 0.000 0.355 451 W C -0.032 176.490 176.519 0.006 0.000 1.095 451 W CA -0.431 56.917 57.345 0.005 0.000 1.738 451 W CB 0.043 29.504 29.460 0.001 0.000 1.091 451 W HN -0.202 nan 8.180 nan 0.000 0.574 452 S N 2.782 118.200 115.700 -0.470 0.000 2.622 452 S HA 0.388 4.857 4.470 -0.001 0.000 0.283 452 S C -1.618 172.860 174.600 -0.204 0.000 1.197 452 S CA -1.265 56.731 58.200 -0.339 0.000 1.146 452 S CB 1.274 64.056 63.200 -0.696 0.000 1.007 452 S HN -0.293 nan 8.310 nan 0.000 0.478 453 P HA -0.042 nan 4.420 nan 0.000 0.218 453 P C 0.908 178.157 177.300 -0.086 0.000 1.149 453 P CA 0.908 64.049 63.100 0.068 0.000 0.817 453 P CB 0.252 32.130 31.700 0.296 0.000 0.785 454 E N -0.502 119.661 120.200 -0.060 0.000 2.051 454 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 454 E C 1.844 178.309 176.600 -0.225 0.000 0.991 454 E CA 0.850 57.124 56.400 -0.210 0.000 0.799 454 E CB -1.311 28.326 29.700 -0.105 0.000 0.748 454 E HN 0.116 nan 8.360 nan 0.000 0.449 455 L N 0.457 121.531 121.223 -0.249 0.000 2.056 455 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 455 L C 2.034 178.708 176.870 -0.328 0.000 1.078 455 L CA 2.008 56.671 54.840 -0.296 0.000 0.749 455 L CB -0.918 40.909 42.059 -0.386 0.000 0.901 455 L HN 0.115 nan 8.230 nan 0.000 0.433 456 A N -0.358 122.276 122.820 -0.310 0.000 1.908 456 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 456 A C 2.458 179.862 177.584 -0.301 0.000 1.181 456 A CA 2.027 53.907 52.037 -0.261 0.000 0.627 456 A CB -1.219 17.675 19.000 -0.176 0.000 0.818 456 A HN 0.579 nan 8.150 nan 0.000 0.445 457 A N -0.347 122.203 122.820 -0.450 0.000 1.930 457 A HA 0.195 4.514 4.320 -0.001 0.000 0.217 457 A C 2.494 179.652 177.584 -0.709 0.000 1.175 457 A CA 2.022 53.667 52.037 -0.653 0.000 0.627 457 A CB -0.950 17.292 19.000 -1.263 0.000 0.815 457 A HN 1.035 nan 8.150 nan 0.000 0.443 458 A N -0.870 121.593 122.820 -0.596 0.000 1.873 458 A HA -0.169 4.151 4.320 -0.001 0.000 0.215 458 A C 2.304 179.733 177.584 -0.258 0.000 1.186 458 A CA 1.638 53.405 52.037 -0.450 0.000 0.616 458 A CB -1.343 17.646 19.000 -0.019 0.000 0.823 458 A HN 0.589 nan 8.150 nan 0.000 0.442 459 C N -0.659 118.490 119.300 -0.250 0.000 2.413 459 C HA -0.092 4.368 4.460 -0.001 0.000 0.277 459 C C 2.731 177.835 174.990 0.191 0.000 1.265 459 C CA 1.217 60.165 59.018 -0.117 0.000 1.752 459 C CB -1.091 26.446 27.740 -0.338 0.000 1.998 459 C HN 0.580 nan 8.230 nan 0.000 0.489 460 E N 0.500 120.663 120.200 -0.063 0.000 2.072 460 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 460 E C 2.294 178.786 176.600 -0.179 0.000 0.985 460 E CA 1.077 57.426 56.400 -0.084 0.000 0.801 460 E CB -0.400 29.211 29.700 -0.149 0.000 0.750 460 E HN 0.501 nan 8.360 nan 0.000 0.452 461 V N -0.306 119.365 119.914 -0.405 0.000 2.427 461 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 461 V C 1.505 177.293 176.094 -0.509 0.000 1.051 461 V CA 1.193 63.122 62.300 -0.619 0.000 1.048 461 V CB -0.292 30.853 31.823 -1.129 0.000 0.666 461 V HN 0.337 nan 8.190 nan 0.000 0.456 462 W N -0.294 120.926 121.300 -0.134 0.000 2.991 462 W HA 0.344 5.004 4.660 -0.000 0.000 0.391 462 W C 1.836 178.242 176.519 -0.188 0.000 1.054 462 W CA -0.978 56.204 57.345 -0.272 0.000 1.856 462 W CB -0.280 28.795 29.460 -0.642 0.000 1.132 462 W HN 0.262 nan 8.180 nan 0.000 0.601 463 K N 1.296 121.759 120.400 0.105 0.000 2.059 463 K HA -0.222 4.098 4.320 -0.001 0.000 0.212 463 K C 1.286 177.727 176.600 -0.265 0.000 1.050 463 K CA 1.855 58.055 56.287 -0.146 0.000 0.927 463 K CB 0.252 32.693 32.500 -0.099 0.000 0.714 463 K HN -0.074 nan 8.250 nan 0.000 0.447 464 E N 0.250 120.368 120.200 -0.136 0.000 2.479 464 E HA 0.010 4.360 4.350 -0.001 0.000 0.193 464 E C 0.058 176.602 176.600 -0.093 0.000 1.049 464 E CA 0.132 56.454 56.400 -0.131 0.000 0.870 464 E CB 0.339 29.978 29.700 -0.102 0.000 0.944 464 E HN 0.244 nan 8.360 nan 0.000 0.492 465 I N 2.141 122.694 120.570 -0.029 0.000 2.337 465 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 465 I C 0.386 176.525 176.117 0.038 0.000 1.046 465 I CA -0.044 61.254 61.300 -0.004 0.000 1.324 465 I CB 0.088 38.154 38.000 0.111 0.000 1.409 465 I HN -0.259 nan 8.210 nan 0.000 0.494 466 K N 5.477 125.757 120.400 -0.199 0.000 2.443 466 K HA 0.624 4.944 4.320 -0.001 0.000 0.251 466 K C -1.431 174.909 176.600 -0.433 0.000 0.972 466 K CA -0.581 55.633 56.287 -0.122 0.000 0.833 466 K CB 2.517 34.978 32.500 -0.065 0.000 1.317 466 K HN 0.161 nan 8.250 nan 0.000 0.441 467 F N 1.540 121.590 119.950 0.166 0.000 2.552 467 F HA 0.299 4.825 4.527 -0.001 0.000 0.369 467 F C -0.536 175.343 175.800 0.131 0.000 1.112 467 F CA -0.534 57.582 58.000 0.194 0.000 1.129 467 F CB 1.471 40.610 39.000 0.232 0.000 1.360 467 F HN 0.280 nan 8.300 nan 0.000 0.473 468 E N 3.539 123.739 120.200 -0.000 0.000 2.220 468 E HA 0.557 4.906 4.350 -0.001 0.000 0.256 468 E C -1.303 175.097 176.600 -0.333 0.000 0.881 468 E CA -0.480 55.883 56.400 -0.062 0.000 0.766 468 E CB 1.867 31.513 29.700 -0.090 0.000 1.187 468 E HN 0.306 nan 8.360 nan 0.000 0.419 469 F N 0.454 120.450 119.950 0.078 0.000 2.613 469 F HA 0.196 4.722 4.527 -0.001 0.000 0.314 469 F C 0.110 175.940 175.800 0.049 0.000 1.075 469 F CA -1.186 56.851 58.000 0.062 0.000 0.945 469 F CB 1.491 40.535 39.000 0.073 0.000 1.310 469 F HN 0.259 nan 8.300 nan 0.000 0.467 470 D N 1.025 121.569 120.400 0.240 0.000 2.493 470 D HA 0.085 4.724 4.640 -0.001 0.000 0.240 470 D C -0.409 175.976 176.300 0.142 0.000 1.142 470 D CA 0.594 54.684 54.000 0.150 0.000 0.872 470 D CB 0.724 41.594 40.800 0.116 0.000 1.173 470 D HN 0.404 nan 8.370 nan 0.000 0.467 471 T N 5.883 120.502 114.554 0.108 0.000 2.794 471 T HA 0.109 4.458 4.350 -0.001 0.000 0.296 471 T C 1.452 176.200 174.700 0.079 0.000 0.949 471 T CA -0.757 61.399 62.100 0.094 0.000 1.101 471 T CB 0.731 69.652 68.868 0.088 0.000 0.905 471 T HN 0.288 nan 8.240 nan 0.000 0.516 472 I N 1.809 122.420 120.570 0.068 0.000 2.270 472 I HA 0.010 4.180 4.170 -0.001 0.000 0.239 472 I C 1.444 177.608 176.117 0.078 0.000 1.080 472 I CA 0.898 62.234 61.300 0.061 0.000 1.383 472 I CB -0.759 37.264 38.000 0.039 0.000 1.097 472 I HN 0.566 nan 8.210 nan 0.000 0.420 473 D N 3.021 123.475 120.400 0.089 0.000 2.545 473 D HA 0.055 4.695 4.640 -0.001 0.000 0.227 473 D C 0.012 176.405 176.300 0.156 0.000 1.150 473 D CA 0.219 54.298 54.000 0.132 0.000 1.046 473 D CB -0.246 40.634 40.800 0.133 0.000 1.098 473 D HN 0.102 nan 8.370 nan 0.000 0.502 474 K N 1.915 122.392 120.400 0.127 0.000 2.098 474 K HA 0.348 4.668 4.320 -0.001 0.000 0.258 474 K C 0.607 177.276 176.600 0.115 0.000 0.973 474 K CA -0.921 55.431 56.287 0.108 0.000 0.898 474 K CB 1.656 34.202 32.500 0.077 0.000 1.057 474 K HN 0.262 nan 8.250 nan 0.000 0.447 475 L N 0.000 121.278 121.223 0.092 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 475 L CA 0.000 54.883 54.840 0.073 0.000 0.813 475 L CB 0.000 42.076 42.059 0.029 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502