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 1hr7_1_B DATA FIRST_RESID 24 DATA SEQUENCE PGTRTSKLPN GLTIATEYIP NTSSATVGIF VDAGSRAENV KNNGTAHFLQ DATA SEQUENCE HLAFKGTQNR PQQGIELEIE NIGSHLNAYT SRENTVYYAK SLQEDIPKAV DATA SEQUENCE DILSDILTKS VLDNSAIERE RDVIIRESEE VDKMYDEVVF DHLHEITYKD DATA SEQUENCE QPLGRTILGP IKNIKSITRT DLKDYITKNY KGDRMVLAGA GAVDHEKLVQ DATA SEQUENCE YAQKYFGHVP KSESPVPLGS PRGPLPVFCR GERFIKENTL PTTHIAIALE DATA SEQUENCE GVSWSAPDYF VALATQAIVG NWDRAIGTGT NSPSPLAVAA SQNGSLANSY DATA SEQUENCE MSFSTSYADS GLWGMYIVTD SNEHNVRLIV NEILKEWKRI KSGKISDAEV DATA SEQUENCE NRAKAQLKAA LLLSLDGSTA IVEDIGRQVV TTGKRLSPEE VFEQVDKITK DATA SEQUENCE DDIIMWANYR LQNKPVSMVA LGNTSTVPNV SYIEEKLNQ 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.303 177.300 0.004 0.000 1.155 24 P CA 0.000 63.114 63.100 0.022 0.000 0.800 24 P CB 0.000 31.706 31.700 0.010 0.000 0.726 25 G N 0.597 109.401 108.800 0.007 0.000 2.362 25 G HA2 0.208 4.167 3.960 -0.002 0.000 0.517 25 G HA3 0.208 4.167 3.960 -0.002 0.000 0.517 25 G C -1.047 173.840 174.900 -0.022 0.000 1.256 25 G CA -0.567 44.527 45.100 -0.011 0.000 1.027 25 G HN 0.537 nan 8.290 nan 0.000 0.491 26 T N 2.501 117.030 114.554 -0.041 0.000 2.733 26 T HA 0.576 4.925 4.350 -0.002 0.000 0.294 26 T C 0.529 175.158 174.700 -0.120 0.000 0.956 26 T CA -0.546 61.515 62.100 -0.064 0.000 0.987 26 T CB 0.714 69.548 68.868 -0.057 0.000 0.920 26 T HN 0.610 nan 8.240 nan 0.000 0.470 27 R N 2.579 122.950 120.500 -0.215 0.000 2.441 27 R HA 0.573 4.912 4.340 -0.002 0.000 0.284 27 R C -0.222 175.827 176.300 -0.419 0.000 1.070 27 R CA -0.499 55.352 56.100 -0.416 0.000 1.047 27 R CB 0.592 30.420 30.300 -0.788 0.000 1.016 27 R HN 0.477 nan 8.270 nan 0.000 0.477 28 T N 0.425 114.830 114.554 -0.249 0.000 2.900 28 T HA 0.489 4.838 4.350 -0.002 0.000 0.295 28 T C -0.679 174.095 174.700 0.122 0.000 1.044 28 T CA -0.590 61.496 62.100 -0.023 0.000 0.995 28 T CB 1.991 70.845 68.868 -0.024 0.000 1.072 28 T HN 0.481 nan 8.240 nan 0.000 0.473 29 S N 1.338 117.146 115.700 0.179 0.000 2.537 29 S HA 0.518 4.987 4.470 -0.002 0.000 0.270 29 S C -1.247 173.388 174.600 0.058 0.000 1.142 29 S CA -0.916 57.364 58.200 0.134 0.000 0.870 29 S CB 2.096 65.395 63.200 0.164 0.000 1.112 29 S HN 0.560 nan 8.310 nan 0.000 0.466 30 K N 1.574 121.992 120.400 0.030 0.000 2.292 30 K HA 0.568 4.887 4.320 -0.002 0.000 0.257 30 K C -1.205 175.398 176.600 0.005 0.000 0.940 30 K CA -0.746 55.547 56.287 0.010 0.000 0.811 30 K CB 1.136 33.640 32.500 0.007 0.000 1.120 30 K HN 0.349 nan 8.250 nan 0.000 0.428 31 L N 5.131 126.354 121.223 -0.001 0.000 2.439 31 L HA 0.270 4.609 4.340 -0.002 0.000 0.261 31 L C -1.347 175.525 176.870 0.003 0.000 1.153 31 L CA -1.661 53.180 54.840 0.002 0.000 0.808 31 L CB 0.616 42.679 42.059 0.007 0.000 1.126 31 L HN 0.589 nan 8.230 nan 0.000 0.460 32 P HA -0.170 nan 4.420 nan 0.000 0.216 32 P C 0.459 177.762 177.300 0.006 0.000 1.150 32 P CA 1.367 64.470 63.100 0.005 0.000 0.837 32 P CB -0.140 31.563 31.700 0.005 0.000 0.786 33 N N -0.909 117.796 118.700 0.008 0.000 2.515 33 N HA 0.059 4.798 4.740 -0.002 0.000 0.191 33 N C 1.351 176.862 175.510 0.002 0.000 1.182 33 N CA 0.986 54.040 53.050 0.007 0.000 0.879 33 N CB -0.855 37.637 38.487 0.008 0.000 0.984 33 N HN 0.289 nan 8.380 nan 0.000 0.453 34 G N -0.623 108.177 108.800 -0.000 0.000 2.254 34 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.225 34 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.225 34 G C -0.153 174.739 174.900 -0.014 0.000 1.003 34 G CA 0.015 45.112 45.100 -0.004 0.000 0.622 34 G HN 0.500 nan 8.290 nan 0.000 0.507 35 L N 3.176 124.386 121.223 -0.021 0.000 2.578 35 L HA 0.521 4.860 4.340 -0.002 0.000 0.279 35 L C 0.477 177.322 176.870 -0.042 0.000 1.227 35 L CA 1.047 55.858 54.840 -0.048 0.000 0.900 35 L CB 0.487 42.505 42.059 -0.068 0.000 1.144 35 L HN 0.212 nan 8.230 nan 0.000 0.496 36 T N 6.550 121.073 114.554 -0.050 0.000 2.837 36 T HA 0.536 4.885 4.350 -0.002 0.000 0.285 36 T C -0.186 174.494 174.700 -0.034 0.000 0.984 36 T CA -0.349 61.732 62.100 -0.032 0.000 1.049 36 T CB 1.014 69.860 68.868 -0.035 0.000 0.947 36 T HN 0.335 nan 8.240 nan 0.000 0.472 37 I N 2.908 123.484 120.570 0.011 0.000 2.382 37 I HA 0.541 4.710 4.170 -0.002 0.000 0.285 37 I C 0.143 176.345 176.117 0.141 0.000 1.007 37 I CA -1.067 60.259 61.300 0.044 0.000 1.142 37 I CB 0.447 38.455 38.000 0.014 0.000 1.289 37 I HN 0.677 nan 8.210 nan 0.000 0.453 38 A N 4.498 127.366 122.820 0.079 0.000 2.331 38 A HA 0.827 5.146 4.320 -0.002 0.000 0.320 38 A C -0.167 177.465 177.584 0.080 0.000 1.138 38 A CA -0.486 51.583 52.037 0.053 0.000 0.790 38 A CB 1.570 20.543 19.000 -0.044 0.000 1.206 38 A HN 0.616 nan 8.150 nan 0.000 0.470 39 T N 0.808 115.409 114.554 0.078 0.000 2.900 39 T HA 0.572 4.921 4.350 -0.002 0.000 0.303 39 T C -1.520 173.205 174.700 0.043 0.000 1.142 39 T CA -0.391 61.774 62.100 0.108 0.000 1.007 39 T CB 1.444 70.486 68.868 0.289 0.000 1.156 39 T HN 0.721 nan 8.240 nan 0.000 0.490 40 E N 2.514 122.753 120.200 0.066 0.000 2.283 40 E HA 0.284 4.633 4.350 -0.002 0.000 0.258 40 E C -1.710 174.947 176.600 0.094 0.000 0.893 40 E CA -0.667 55.766 56.400 0.055 0.000 0.798 40 E CB 1.072 30.781 29.700 0.014 0.000 1.242 40 E HN 0.643 nan 8.360 nan 0.000 0.414 41 Y N 5.597 125.907 120.300 0.017 0.000 2.425 41 Y HA 0.247 4.796 4.550 -0.002 0.000 0.331 41 Y C -0.694 175.217 175.900 0.019 0.000 1.157 41 Y CA -0.208 57.908 58.100 0.027 0.000 1.372 41 Y CB 0.520 38.997 38.460 0.027 0.000 1.253 41 Y HN 0.371 nan 8.280 nan 0.000 0.536 42 I N 8.860 128.971 120.570 -0.765 0.000 2.382 42 I HA 0.300 4.469 4.170 -0.002 0.000 0.285 42 I C -2.437 173.153 176.117 -0.878 0.000 1.007 42 I CA -2.845 58.113 61.300 -0.570 0.000 1.142 42 I CB 1.036 38.866 38.000 -0.284 0.000 1.289 42 I HN 0.537 nan 8.210 nan 0.000 0.453 43 P HA 0.114 nan 4.420 nan 0.000 0.268 43 P C -0.150 177.062 177.300 -0.146 0.000 1.208 43 P CA 0.130 63.072 63.100 -0.264 0.000 0.777 43 P CB 0.231 31.937 31.700 0.010 0.000 0.875 44 N N -1.379 117.302 118.700 -0.031 0.000 2.727 44 N HA -0.125 4.614 4.740 -0.002 0.000 0.251 44 N C -0.615 174.874 175.510 -0.036 0.000 1.040 44 N CA 0.585 53.629 53.050 -0.011 0.000 0.712 44 N CB -1.317 37.166 38.487 -0.008 0.000 0.912 44 N HN 0.644 nan 8.380 nan 0.000 0.545 45 T N -4.402 110.126 114.554 -0.043 0.000 2.883 45 T HA 0.636 4.985 4.350 -0.002 0.000 0.301 45 T C 0.264 174.968 174.700 0.006 0.000 1.158 45 T CA -0.693 61.385 62.100 -0.035 0.000 1.007 45 T CB 2.245 71.064 68.868 -0.081 0.000 1.186 45 T HN -0.075 nan 8.240 nan 0.000 0.499 46 S N 0.483 116.193 115.700 0.017 0.000 2.900 46 S HA 0.432 4.901 4.470 -0.002 0.000 0.253 46 S C 0.169 174.791 174.600 0.036 0.000 1.029 46 S CA -0.384 57.837 58.200 0.035 0.000 1.096 46 S CB 0.065 63.285 63.200 0.033 0.000 1.067 46 S HN 1.071 nan 8.310 nan 0.000 0.610 47 S N 0.736 116.455 115.700 0.031 0.000 2.661 47 S HA 0.994 5.463 4.470 -0.002 0.000 0.285 47 S C -0.633 173.992 174.600 0.041 0.000 1.138 47 S CA -0.718 57.506 58.200 0.040 0.000 0.855 47 S CB 2.020 65.246 63.200 0.043 0.000 1.136 47 S HN 0.481 nan 8.310 nan 0.000 0.484 48 A N 0.223 123.078 122.820 0.058 0.000 2.536 48 A HA 0.864 5.183 4.320 -0.002 0.000 0.293 48 A C -1.041 176.598 177.584 0.092 0.000 1.119 48 A CA -0.813 51.263 52.037 0.066 0.000 0.654 48 A CB 1.136 20.180 19.000 0.073 0.000 1.291 48 A HN 0.851 nan 8.150 nan 0.000 0.439 49 T N 0.517 115.133 114.554 0.104 0.000 2.848 49 T HA 0.620 4.969 4.350 -0.002 0.000 0.285 49 T C -1.101 173.692 174.700 0.156 0.000 0.995 49 T CA -0.309 61.880 62.100 0.148 0.000 0.970 49 T CB 1.358 70.316 68.868 0.151 0.000 0.976 49 T HN 0.833 nan 8.240 nan 0.000 0.441 50 V N 1.878 121.900 119.914 0.181 0.000 2.656 50 V HA 0.951 5.070 4.120 -0.002 0.000 0.307 50 V C 0.301 176.533 176.094 0.230 0.000 1.051 50 V CA -0.663 61.744 62.300 0.178 0.000 0.893 50 V CB 2.084 33.990 31.823 0.138 0.000 0.999 50 V HN 1.075 nan 8.190 nan 0.000 0.426 51 G N 2.651 111.603 108.800 0.253 0.000 2.706 51 G HA2 0.660 4.619 3.960 -0.002 0.000 0.297 51 G HA3 0.660 4.619 3.960 -0.002 0.000 0.297 51 G C -2.004 173.024 174.900 0.214 0.000 1.403 51 G CA -0.618 44.622 45.100 0.233 0.000 0.954 51 G HN 0.571 nan 8.290 nan 0.000 0.500 52 I N 1.048 121.642 120.570 0.040 0.000 2.339 52 I HA 0.726 4.895 4.170 -0.002 0.000 0.290 52 I C -1.496 174.563 176.117 -0.095 0.000 0.994 52 I CA -1.755 59.550 61.300 0.008 0.000 1.191 52 I CB 0.499 38.483 38.000 -0.027 0.000 1.343 52 I HN 0.219 nan 8.210 nan 0.000 0.458 53 F N 6.622 126.520 119.950 -0.086 0.000 2.444 53 F HA 0.617 5.143 4.527 -0.002 0.000 0.342 53 F C -0.193 175.560 175.800 -0.079 0.000 1.121 53 F CA -0.804 57.151 58.000 -0.075 0.000 0.997 53 F CB 1.694 40.650 39.000 -0.073 0.000 1.130 53 F HN 0.064 nan 8.300 nan 0.000 0.454 54 V N 1.667 121.627 119.914 0.077 0.000 2.540 54 V HA 0.241 4.360 4.120 -0.002 0.000 0.302 54 V C -0.651 175.505 176.094 0.102 0.000 1.035 54 V CA -0.983 61.342 62.300 0.041 0.000 0.873 54 V CB 1.884 33.674 31.823 -0.056 0.000 0.992 54 V HN 0.626 nan 8.190 nan 0.000 0.428 55 D N 3.628 124.083 120.400 0.092 0.000 2.416 55 D HA 0.576 5.215 4.640 -0.002 0.000 0.240 55 D C 0.285 176.657 176.300 0.119 0.000 1.250 55 D CA 0.822 54.884 54.000 0.105 0.000 0.967 55 D CB 0.768 41.613 40.800 0.075 0.000 1.059 55 D HN 0.735 nan 8.370 nan 0.000 0.512 56 A N 2.589 125.507 122.820 0.164 0.000 1.599 56 A HA 0.769 5.088 4.320 -0.002 0.000 0.160 56 A C 1.153 178.888 177.584 0.251 0.000 1.520 56 A CA 0.396 52.556 52.037 0.206 0.000 2.369 56 A CB -0.372 18.826 19.000 0.331 0.000 2.516 56 A HN 1.190 nan 8.150 nan 0.000 1.219 57 G N -0.576 108.422 108.800 0.330 0.000 2.692 57 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.248 57 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.248 57 G C 0.983 176.043 174.900 0.267 0.000 1.340 57 G CA 1.079 46.337 45.100 0.264 0.000 0.896 57 G HN 2.066 nan 8.290 nan 0.000 0.570 58 S N -0.297 115.502 115.700 0.164 0.000 2.481 58 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 58 S C 2.053 176.716 174.600 0.105 0.000 0.996 58 S CA 1.423 59.700 58.200 0.129 0.000 0.942 58 S CB -0.174 63.064 63.200 0.065 0.000 0.768 58 S HN 1.258 nan 8.310 nan 0.000 0.520 59 R N 1.039 121.583 120.500 0.074 0.000 2.316 59 R HA 0.303 4.642 4.340 -0.002 0.000 0.202 59 R C 1.507 177.838 176.300 0.052 0.000 1.029 59 R CA 0.854 56.965 56.100 0.018 0.000 1.018 59 R CB -0.427 29.847 30.300 -0.044 0.000 0.888 59 R HN 0.403 nan 8.270 nan 0.000 0.471 60 A N 0.728 123.620 122.820 0.119 0.000 2.379 60 A HA 0.174 4.493 4.320 -0.002 0.000 0.236 60 A C -0.338 177.327 177.584 0.135 0.000 1.272 60 A CA -0.428 51.661 52.037 0.088 0.000 0.886 60 A CB 0.057 19.074 19.000 0.027 0.000 0.962 60 A HN 0.452 nan 8.150 nan 0.000 0.504 61 E N 0.124 120.424 120.200 0.167 0.000 2.259 61 E HA 0.438 4.787 4.350 -0.002 0.000 0.257 61 E C -0.663 175.987 176.600 0.083 0.000 0.998 61 E CA -0.884 55.612 56.400 0.161 0.000 0.866 61 E CB 0.816 30.611 29.700 0.159 0.000 1.220 61 E HN 0.581 nan 8.360 nan 0.000 0.415 62 N N -1.796 116.945 118.700 0.069 0.000 2.890 62 N HA 0.202 4.941 4.740 -0.002 0.000 0.317 62 N C 0.437 175.971 175.510 0.039 0.000 1.355 62 N CA -0.747 52.329 53.050 0.044 0.000 0.803 62 N CB 0.241 38.749 38.487 0.035 0.000 1.465 62 N HN 0.161 nan 8.380 nan 0.000 0.591 63 V N -0.387 119.545 119.914 0.030 0.000 2.332 63 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 63 V C 1.809 177.918 176.094 0.025 0.000 1.055 63 V CA 1.647 63.963 62.300 0.026 0.000 1.038 63 V CB -0.694 31.142 31.823 0.023 0.000 0.651 63 V HN 0.615 nan 8.190 nan 0.000 0.450 64 K N -0.214 120.200 120.400 0.024 0.000 2.314 64 K HA 0.041 4.360 4.320 -0.002 0.000 0.198 64 K C 1.862 178.475 176.600 0.021 0.000 1.045 64 K CA 0.563 56.862 56.287 0.019 0.000 0.988 64 K CB -0.426 32.082 32.500 0.014 0.000 0.783 64 K HN 0.398 nan 8.250 nan 0.000 0.484 65 N N 1.678 120.397 118.700 0.033 0.000 2.300 65 N HA -0.095 4.644 4.740 -0.002 0.000 0.179 65 N C 0.217 175.755 175.510 0.048 0.000 1.016 65 N CA 0.163 53.240 53.050 0.045 0.000 0.876 65 N CB -0.187 38.344 38.487 0.075 0.000 0.979 65 N HN 0.204 nan 8.380 nan 0.000 0.432 66 N N -0.289 118.440 118.700 0.048 0.000 2.142 66 N HA -0.062 4.677 4.740 -0.002 0.000 0.282 66 N C 0.524 176.065 175.510 0.053 0.000 1.342 66 N CA 0.931 54.009 53.050 0.048 0.000 0.831 66 N CB -0.072 38.436 38.487 0.036 0.000 1.083 66 N HN 0.489 nan 8.380 nan 0.000 0.492 67 G N 1.968 110.805 108.800 0.061 0.000 2.211 67 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.201 67 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.201 67 G C 0.941 175.914 174.900 0.121 0.000 0.997 67 G CA 0.286 45.448 45.100 0.104 0.000 0.652 67 G HN 0.582 nan 8.290 nan 0.000 0.500 68 T N 1.277 115.839 114.554 0.012 0.000 2.708 68 T HA 0.132 4.481 4.350 -0.002 0.000 0.266 68 T C 2.783 177.349 174.700 -0.223 0.000 1.037 68 T CA 2.535 64.575 62.100 -0.099 0.000 1.146 68 T CB -0.439 68.322 68.868 -0.180 0.000 0.865 68 T HN 1.141 nan 8.240 nan 0.000 0.435 69 A N 1.311 123.893 122.820 -0.397 0.000 1.908 69 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 69 A C 2.143 179.722 177.584 -0.007 0.000 1.181 69 A CA 1.991 53.795 52.037 -0.387 0.000 0.627 69 A CB -1.037 17.846 19.000 -0.193 0.000 0.818 69 A HN 0.742 nan 8.150 nan 0.000 0.445 70 H N -2.329 116.741 119.070 0.000 0.000 2.353 70 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 70 H C 1.987 177.387 175.328 0.119 0.000 1.090 70 H CA 1.844 57.932 56.048 0.067 0.000 1.327 70 H CB -0.271 29.507 29.762 0.026 0.000 1.383 70 H HN 0.423 nan 8.280 nan 0.000 0.508 71 F N 1.428 121.254 119.950 -0.208 0.000 2.091 71 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 71 F C 2.713 178.450 175.800 -0.104 0.000 1.103 71 F CA 1.223 59.076 58.000 -0.244 0.000 1.228 71 F CB -0.726 38.187 39.000 -0.145 0.000 0.984 71 F HN 0.108 nan 8.300 nan 0.000 0.477 72 L N -0.237 121.107 121.223 0.202 0.000 2.081 72 L HA -0.309 4.030 4.340 -0.002 0.000 0.212 72 L C 2.612 179.627 176.870 0.242 0.000 1.080 72 L CA 1.871 56.818 54.840 0.178 0.000 0.754 72 L CB -0.670 41.452 42.059 0.105 0.000 0.893 72 L HN 0.300 nan 8.230 nan 0.000 0.433 73 Q N -0.804 119.126 119.800 0.217 0.000 2.084 73 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 73 Q C 2.111 178.299 176.000 0.314 0.000 0.978 73 Q CA 1.573 57.533 55.803 0.263 0.000 0.844 73 Q CB -0.085 28.729 28.738 0.127 0.000 0.898 73 Q HN 0.627 nan 8.270 nan 0.000 0.426 74 H N -0.585 118.502 119.070 0.029 0.000 2.357 74 H HA -0.113 4.442 4.556 -0.002 0.000 0.301 74 H C 1.992 177.427 175.328 0.179 0.000 1.082 74 H CA 1.082 57.157 56.048 0.044 0.000 1.342 74 H CB 0.399 30.048 29.762 -0.188 0.000 1.389 74 H HN 0.237 nan 8.280 nan 0.000 0.511 75 L N 0.624 122.023 121.223 0.293 0.000 2.156 75 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 75 L C 2.674 179.635 176.870 0.151 0.000 1.095 75 L CA 1.114 56.086 54.840 0.220 0.000 0.770 75 L CB -1.051 41.131 42.059 0.205 0.000 0.914 75 L HN 0.158 nan 8.230 nan 0.000 0.439 76 A N -1.648 121.247 122.820 0.126 0.000 2.186 76 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 76 A C 1.719 179.136 177.584 -0.279 0.000 1.159 76 A CA 1.265 53.248 52.037 -0.091 0.000 0.680 76 A CB -0.838 18.084 19.000 -0.131 0.000 0.787 76 A HN 0.392 nan 8.150 nan 0.000 0.467 77 F N -1.193 118.790 119.950 0.055 0.000 2.678 77 F HA 0.206 4.732 4.527 -0.001 0.000 0.305 77 F C 1.479 177.283 175.800 0.007 0.000 1.090 77 F CA 0.137 58.148 58.000 0.018 0.000 1.272 77 F CB 0.672 39.671 39.000 -0.003 0.000 1.060 77 F HN -0.060 nan 8.300 nan 0.000 0.576 78 K N 0.616 121.103 120.400 0.145 0.000 2.374 78 K HA 0.435 4.754 4.320 -0.002 0.000 0.196 78 K C 0.612 177.241 176.600 0.048 0.000 1.023 78 K CA 0.427 56.773 56.287 0.098 0.000 1.103 78 K CB 0.220 32.780 32.500 0.100 0.000 0.848 78 K HN 0.234 nan 8.250 nan 0.000 0.528 79 G N 1.026 109.837 108.800 0.018 0.000 2.435 79 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.603 79 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.603 79 G C -0.507 174.375 174.900 -0.030 0.000 1.496 79 G CA -0.518 44.578 45.100 -0.006 0.000 0.896 79 G HN 0.067 nan 8.290 nan 0.000 0.657 80 T N -1.424 113.104 114.554 -0.045 0.000 2.883 80 T HA 0.622 4.971 4.350 -0.002 0.000 0.284 80 T C 1.062 175.734 174.700 -0.046 0.000 1.041 80 T CA -0.276 61.790 62.100 -0.057 0.000 1.007 80 T CB 1.873 70.689 68.868 -0.086 0.000 1.220 80 T HN 0.577 nan 8.240 nan 0.000 0.552 81 Q N 0.223 119.994 119.800 -0.049 0.000 2.515 81 Q HA 0.096 4.435 4.340 -0.002 0.000 0.212 81 Q C 0.880 176.853 176.000 -0.045 0.000 0.970 81 Q CA 0.569 56.346 55.803 -0.042 0.000 0.941 81 Q CB -0.109 28.602 28.738 -0.045 0.000 0.998 81 Q HN 0.494 nan 8.270 nan 0.000 0.518 82 N N -0.071 118.598 118.700 -0.053 0.000 2.266 82 N HA 0.134 4.873 4.740 -0.002 0.000 0.217 82 N C -0.376 175.106 175.510 -0.046 0.000 1.211 82 N CA 0.233 53.252 53.050 -0.050 0.000 0.881 82 N CB 1.056 39.505 38.487 -0.062 0.000 1.153 82 N HN 0.044 nan 8.380 nan 0.000 0.489 83 R N 1.174 121.645 120.500 -0.049 0.000 2.533 83 R HA 0.382 4.721 4.340 -0.002 0.000 0.288 83 R C -2.720 173.561 176.300 -0.031 0.000 1.039 83 R CA -1.322 54.753 56.100 -0.042 0.000 0.909 83 R CB 2.841 33.109 30.300 -0.053 0.000 1.195 83 R HN -0.028 nan 8.270 nan 0.000 0.438 84 P HA -0.029 nan 4.420 nan 0.000 0.274 84 P C -0.064 177.234 177.300 -0.002 0.000 1.256 84 P CA -0.268 62.827 63.100 -0.009 0.000 0.795 84 P CB 1.013 32.709 31.700 -0.007 0.000 1.038 85 Q N 0.313 120.120 119.800 0.012 0.000 1.985 85 Q HA -0.268 4.071 4.340 -0.002 0.000 0.207 85 Q C 2.134 178.147 176.000 0.022 0.000 0.996 85 Q CA 1.900 57.721 55.803 0.029 0.000 0.851 85 Q CB -0.413 28.349 28.738 0.040 0.000 0.921 85 Q HN 0.439 nan 8.270 nan 0.000 0.418 86 Q N -0.775 119.032 119.800 0.012 0.000 2.368 86 Q HA -0.139 4.200 4.340 -0.002 0.000 0.210 86 Q C 1.698 177.696 176.000 -0.002 0.000 0.982 86 Q CA 1.293 57.099 55.803 0.005 0.000 0.884 86 Q CB -0.175 28.563 28.738 0.001 0.000 0.933 86 Q HN 0.573 nan 8.270 nan 0.000 0.460 87 G N 0.435 109.232 108.800 -0.006 0.000 2.430 87 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.216 87 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.216 87 G C 1.386 176.275 174.900 -0.019 0.000 1.146 87 G CA 0.274 45.365 45.100 -0.015 0.000 0.793 87 G HN 0.306 nan 8.290 nan 0.000 0.537 88 I N 0.586 121.149 120.570 -0.012 0.000 2.193 88 I HA -0.092 4.077 4.170 -0.002 0.000 0.240 88 I C 2.719 178.834 176.117 -0.002 0.000 1.084 88 I CA 1.096 62.389 61.300 -0.012 0.000 1.365 88 I CB -0.318 37.685 38.000 0.004 0.000 1.064 88 I HN 0.213 nan 8.210 nan 0.000 0.410 89 E N 0.990 121.197 120.200 0.012 0.000 2.033 89 E HA -0.260 4.089 4.350 -0.002 0.000 0.199 89 E C 2.287 178.874 176.600 -0.020 0.000 1.011 89 E CA 1.249 57.651 56.400 0.002 0.000 0.815 89 E CB -0.326 29.376 29.700 0.003 0.000 0.755 89 E HN 0.347 nan 8.360 nan 0.000 0.451 90 L N 1.417 122.628 121.223 -0.019 0.000 2.081 90 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 90 L C 2.240 179.090 176.870 -0.033 0.000 1.080 90 L CA 1.826 56.651 54.840 -0.025 0.000 0.754 90 L CB -0.457 41.590 42.059 -0.020 0.000 0.893 90 L HN 0.244 nan 8.230 nan 0.000 0.433 91 E N -0.424 119.755 120.200 -0.034 0.000 2.047 91 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 91 E C 2.273 178.841 176.600 -0.053 0.000 0.987 91 E CA 0.924 57.298 56.400 -0.042 0.000 0.799 91 E CB 0.153 29.826 29.700 -0.046 0.000 0.752 91 E HN 0.375 nan 8.360 nan 0.000 0.449 92 I N 1.789 122.326 120.570 -0.057 0.000 2.179 92 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 92 I C 2.216 178.270 176.117 -0.105 0.000 1.088 92 I CA 1.412 62.665 61.300 -0.078 0.000 1.357 92 I CB -1.174 36.785 38.000 -0.069 0.000 1.051 92 I HN 0.221 nan 8.210 nan 0.000 0.409 93 E N 0.761 120.906 120.200 -0.091 0.000 2.118 93 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 93 E C 1.818 178.372 176.600 -0.077 0.000 0.992 93 E CA 0.948 57.290 56.400 -0.096 0.000 0.804 93 E CB -0.336 29.324 29.700 -0.066 0.000 0.741 93 E HN 0.533 nan 8.360 nan 0.000 0.458 94 N N 1.119 119.784 118.700 -0.058 0.000 2.244 94 N HA -0.105 4.634 4.740 -0.002 0.000 0.183 94 N C 2.022 177.505 175.510 -0.045 0.000 1.016 94 N CA 0.935 53.959 53.050 -0.044 0.000 0.866 94 N CB -0.075 38.391 38.487 -0.035 0.000 0.980 94 N HN 0.400 nan 8.380 nan 0.000 0.430 95 I N -4.179 116.358 120.570 -0.055 0.000 3.956 95 I HA 0.379 4.548 4.170 -0.002 0.000 0.333 95 I C 0.783 176.866 176.117 -0.056 0.000 1.302 95 I CA 0.047 61.318 61.300 -0.047 0.000 1.122 95 I CB -0.065 37.908 38.000 -0.045 0.000 1.013 95 I HN -0.067 nan 8.210 nan 0.000 0.405 96 G N 1.771 110.518 108.800 -0.088 0.000 2.212 96 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.255 96 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.255 96 G C 0.025 174.820 174.900 -0.175 0.000 1.062 96 G CA 0.376 45.404 45.100 -0.120 0.000 0.815 96 G HN 0.479 nan 8.290 nan 0.000 0.497 97 S N -0.493 115.081 115.700 -0.210 0.000 2.758 97 S HA 0.842 5.311 4.470 -0.002 0.000 0.292 97 S C -0.146 174.202 174.600 -0.420 0.000 1.131 97 S CA -0.700 57.389 58.200 -0.185 0.000 0.997 97 S CB 1.082 64.235 63.200 -0.080 0.000 1.111 97 S HN 0.425 nan 8.310 nan 0.000 0.552 98 H N 0.201 119.263 119.070 -0.012 0.000 2.771 98 H HA 0.514 5.069 4.556 -0.001 0.000 0.361 98 H C -1.477 173.811 175.328 -0.067 0.000 1.108 98 H CA -0.573 55.456 56.048 -0.032 0.000 1.201 98 H CB 1.707 31.458 29.762 -0.018 0.000 1.681 98 H HN 0.208 nan 8.280 nan 0.000 0.534 99 L N 3.205 124.445 121.223 0.029 0.000 2.362 99 L HA 0.424 4.763 4.340 -0.002 0.000 0.275 99 L C -0.564 176.260 176.870 -0.076 0.000 0.998 99 L CA -0.273 54.563 54.840 -0.007 0.000 0.820 99 L CB 1.169 43.298 42.059 0.117 0.000 1.270 99 L HN 0.623 nan 8.230 nan 0.000 0.415 100 N N 2.327 120.856 118.700 -0.284 0.000 2.934 100 N HA 0.922 5.661 4.740 -0.002 0.000 0.253 100 N C -1.735 173.651 175.510 -0.207 0.000 1.466 100 N CA -0.316 52.541 53.050 -0.322 0.000 0.858 100 N CB 2.469 40.635 38.487 -0.535 0.000 1.459 100 N HN 0.700 nan 8.380 nan 0.000 0.532 101 A N 0.026 122.831 122.820 -0.026 0.000 2.544 101 A HA 0.663 4.982 4.320 -0.002 0.000 0.291 101 A C -2.297 175.301 177.584 0.023 0.000 1.055 101 A CA -0.587 51.376 52.037 -0.123 0.000 0.651 101 A CB 1.046 19.794 19.000 -0.419 0.000 1.296 101 A HN 0.725 nan 8.150 nan 0.000 0.431 102 Y N -2.441 117.766 120.300 -0.155 0.000 2.662 102 Y HA 0.784 5.333 4.550 -0.001 0.000 0.334 102 Y C -0.762 175.098 175.900 -0.068 0.000 1.185 102 Y CA -0.749 57.313 58.100 -0.064 0.000 1.074 102 Y CB 0.828 39.286 38.460 -0.003 0.000 1.330 102 Y HN 0.645 nan 8.280 nan 0.000 0.458 103 T N 2.572 117.264 114.554 0.231 0.000 2.824 103 T HA 0.682 5.031 4.350 -0.002 0.000 0.282 103 T C -0.503 174.339 174.700 0.237 0.000 0.993 103 T CA -0.517 61.694 62.100 0.185 0.000 0.967 103 T CB 1.316 70.290 68.868 0.177 0.000 0.960 103 T HN 0.932 nan 8.240 nan 0.000 0.441 104 S N 2.470 118.314 115.700 0.239 0.000 2.806 104 S HA 0.525 4.994 4.470 -0.002 0.000 0.315 104 S C 0.975 175.676 174.600 0.169 0.000 1.127 104 S CA -1.151 57.176 58.200 0.211 0.000 0.918 104 S CB 1.558 64.927 63.200 0.283 0.000 1.240 104 S HN 0.596 nan 8.310 nan 0.000 0.552 105 R N 0.290 120.881 120.500 0.152 0.000 2.189 105 R HA 0.043 4.382 4.340 -0.002 0.000 0.223 105 R C 1.553 177.915 176.300 0.104 0.000 1.092 105 R CA 1.432 57.578 56.100 0.077 0.000 0.989 105 R CB -0.158 30.127 30.300 -0.024 0.000 0.876 105 R HN 0.721 nan 8.270 nan 0.000 0.457 106 E N -0.587 119.738 120.200 0.208 0.000 2.372 106 E HA 0.064 4.413 4.350 -0.002 0.000 0.201 106 E C -0.287 176.440 176.600 0.212 0.000 0.938 106 E CA 0.219 56.751 56.400 0.219 0.000 0.944 106 E CB 0.506 30.413 29.700 0.345 0.000 0.937 106 E HN 0.292 nan 8.360 nan 0.000 0.495 107 N N -0.818 118.016 118.700 0.224 0.000 2.571 107 N HA 0.322 5.061 4.740 -0.002 0.000 0.273 107 N C -1.390 174.202 175.510 0.137 0.000 1.340 107 N CA -0.552 52.611 53.050 0.188 0.000 0.789 107 N CB 2.207 40.813 38.487 0.198 0.000 1.514 107 N HN -0.254 nan 8.380 nan 0.000 0.499 108 T N 0.526 115.129 114.554 0.081 0.000 2.824 108 T HA 0.650 4.999 4.350 -0.002 0.000 0.282 108 T C -1.173 173.417 174.700 -0.184 0.000 0.993 108 T CA -0.491 61.614 62.100 0.007 0.000 0.967 108 T CB 1.116 70.109 68.868 0.208 0.000 0.960 108 T HN 0.174 nan 8.240 nan 0.000 0.441 109 V N 3.867 123.468 119.914 -0.521 0.000 2.686 109 V HA 0.547 4.666 4.120 -0.002 0.000 0.306 109 V C -1.624 174.082 176.094 -0.647 0.000 1.065 109 V CA -0.969 60.884 62.300 -0.745 0.000 0.894 109 V CB 1.662 32.646 31.823 -1.398 0.000 1.004 109 V HN 0.839 nan 8.190 nan 0.000 0.424 110 Y N 4.604 124.706 120.300 -0.330 0.000 2.425 110 Y HA 0.804 5.353 4.550 -0.001 0.000 0.344 110 Y C -0.364 175.517 175.900 -0.031 0.000 0.969 110 Y CA -0.979 57.040 58.100 -0.135 0.000 1.052 110 Y CB 2.086 40.470 38.460 -0.127 0.000 1.215 110 Y HN 0.748 nan 8.280 nan 0.000 0.451 111 Y N -0.119 120.191 120.300 0.017 0.000 2.597 111 Y HA 0.975 5.524 4.550 -0.002 0.000 0.340 111 Y C -1.494 174.458 175.900 0.088 0.000 1.097 111 Y CA -2.027 56.090 58.100 0.028 0.000 1.037 111 Y CB 1.081 39.535 38.460 -0.010 0.000 1.305 111 Y HN 0.712 nan 8.280 nan 0.000 0.463 112 A N 1.980 124.885 122.820 0.142 0.000 2.454 112 A HA 0.852 5.171 4.320 -0.002 0.000 0.302 112 A C -1.535 176.150 177.584 0.168 0.000 1.079 112 A CA -1.270 50.809 52.037 0.071 0.000 0.731 112 A CB 1.783 20.810 19.000 0.045 0.000 1.299 112 A HN 0.713 nan 8.150 nan 0.000 0.413 113 K N 0.926 121.420 120.400 0.156 0.000 2.376 113 K HA 0.693 5.012 4.320 -0.002 0.000 0.257 113 K C -0.795 175.887 176.600 0.137 0.000 0.939 113 K CA -0.293 56.101 56.287 0.178 0.000 0.809 113 K CB 2.030 34.660 32.500 0.218 0.000 1.121 113 K HN 0.939 nan 8.250 nan 0.000 0.425 114 S N 1.530 117.289 115.700 0.099 0.000 2.643 114 S HA 0.474 4.943 4.470 -0.002 0.000 0.270 114 S C -0.691 173.939 174.600 0.051 0.000 1.166 114 S CA -1.116 57.120 58.200 0.060 0.000 0.815 114 S CB 0.459 63.673 63.200 0.022 0.000 1.139 114 S HN 0.376 nan 8.310 nan 0.000 0.472 115 L N 2.259 123.501 121.223 0.033 0.000 2.461 115 L HA 0.197 4.536 4.340 -0.002 0.000 0.272 115 L C 2.403 179.291 176.870 0.030 0.000 1.197 115 L CA -0.417 54.441 54.840 0.031 0.000 0.836 115 L CB 0.295 42.367 42.059 0.020 0.000 1.105 115 L HN 0.985 nan 8.230 nan 0.000 0.477 116 Q N 1.077 120.900 119.800 0.039 0.000 2.197 116 Q HA -0.267 4.072 4.340 -0.002 0.000 0.207 116 Q C 1.114 177.134 176.000 0.032 0.000 0.984 116 Q CA 2.118 57.948 55.803 0.046 0.000 0.869 116 Q CB -0.212 28.565 28.738 0.064 0.000 0.906 116 Q HN 0.745 nan 8.270 nan 0.000 0.426 117 E N 1.637 121.851 120.200 0.024 0.000 2.153 117 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 117 E C 1.100 177.692 176.600 -0.013 0.000 0.988 117 E CA 1.441 57.849 56.400 0.013 0.000 0.811 117 E CB -0.021 29.686 29.700 0.013 0.000 0.746 117 E HN 0.500 nan 8.360 nan 0.000 0.466 118 D N 0.149 120.538 120.400 -0.019 0.000 2.328 118 D HA 0.002 4.641 4.640 -0.002 0.000 0.226 118 D C 1.342 177.601 176.300 -0.068 0.000 1.066 118 D CA 0.073 54.045 54.000 -0.045 0.000 0.861 118 D CB 0.200 40.979 40.800 -0.035 0.000 0.912 118 D HN 0.117 nan 8.370 nan 0.000 0.521 119 I N 2.309 122.843 120.570 -0.059 0.000 2.127 119 I HA -0.191 3.978 4.170 -0.002 0.000 0.241 119 I C -0.345 175.669 176.117 -0.171 0.000 1.075 119 I CA 1.365 62.626 61.300 -0.066 0.000 1.334 119 I CB -2.425 35.564 38.000 -0.018 0.000 1.040 119 I HN 0.049 nan 8.210 nan 0.000 0.405 120 P HA -0.207 nan 4.420 nan 0.000 0.216 120 P C 1.615 178.709 177.300 -0.344 0.000 1.153 120 P CA 1.653 64.397 63.100 -0.593 0.000 0.848 120 P CB -0.067 30.993 31.700 -1.067 0.000 0.787 121 K N 0.827 121.084 120.400 -0.239 0.000 2.211 121 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 121 K C 2.034 178.503 176.600 -0.218 0.000 1.047 121 K CA 1.619 57.782 56.287 -0.206 0.000 0.935 121 K CB -1.156 31.268 32.500 -0.127 0.000 0.728 121 K HN 0.023 nan 8.250 nan 0.000 0.452 122 A N -0.162 122.559 122.820 -0.165 0.000 1.898 122 A HA -0.015 4.304 4.320 -0.002 0.000 0.214 122 A C 2.266 179.782 177.584 -0.113 0.000 1.183 122 A CA 1.402 53.373 52.037 -0.109 0.000 0.622 122 A CB -0.569 18.407 19.000 -0.040 0.000 0.824 122 A HN 0.105 nan 8.150 nan 0.000 0.444 123 V N 0.949 120.795 119.914 -0.114 0.000 2.343 123 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 123 V C 2.407 178.334 176.094 -0.279 0.000 1.051 123 V CA 2.420 64.715 62.300 -0.009 0.000 1.036 123 V CB -0.798 31.115 31.823 0.150 0.000 0.654 123 V HN 0.728 nan 8.190 nan 0.000 0.451 124 D N 0.631 120.589 120.400 -0.737 0.000 2.108 124 D HA -0.213 4.426 4.640 -0.002 0.000 0.190 124 D C 1.960 177.933 176.300 -0.545 0.000 0.995 124 D CA 2.016 55.310 54.000 -1.176 0.000 0.834 124 D CB -0.329 39.758 40.800 -1.188 0.000 0.967 124 D HN 0.404 nan 8.370 nan 0.000 0.446 125 I N -0.014 120.338 120.570 -0.364 0.000 2.264 125 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 125 I C 2.555 178.537 176.117 -0.225 0.000 1.111 125 I CA 0.577 61.730 61.300 -0.245 0.000 1.382 125 I CB -0.197 37.700 38.000 -0.173 0.000 1.060 125 I HN 0.154 nan 8.210 nan 0.000 0.418 126 L N 0.244 121.363 121.223 -0.173 0.000 2.017 126 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 126 L C 2.878 179.630 176.870 -0.197 0.000 1.073 126 L CA 1.839 56.615 54.840 -0.107 0.000 0.745 126 L CB -0.647 41.467 42.059 0.092 0.000 0.894 126 L HN 0.376 nan 8.230 nan 0.000 0.432 127 S N -0.950 114.516 115.700 -0.390 0.000 2.368 127 S HA -0.261 4.208 4.470 -0.002 0.000 0.225 127 S C 1.691 176.077 174.600 -0.357 0.000 1.030 127 S CA 1.532 59.298 58.200 -0.723 0.000 0.999 127 S CB -0.499 61.991 63.200 -1.183 0.000 0.844 127 S HN 0.405 nan 8.310 nan 0.000 0.459 128 D N 1.480 121.700 120.400 -0.301 0.000 2.123 128 D HA -0.019 4.620 4.640 -0.002 0.000 0.196 128 D C 1.708 177.883 176.300 -0.209 0.000 0.992 128 D CA 1.335 55.205 54.000 -0.217 0.000 0.833 128 D CB -0.404 40.273 40.800 -0.204 0.000 0.954 128 D HN 0.535 nan 8.370 nan 0.000 0.455 129 I N -0.282 120.125 120.570 -0.272 0.000 2.546 129 I HA -0.143 4.026 4.170 -0.002 0.000 0.255 129 I C 2.057 177.938 176.117 -0.393 0.000 1.163 129 I CA 0.276 61.372 61.300 -0.340 0.000 1.457 129 I CB 0.098 37.830 38.000 -0.448 0.000 1.092 129 I HN 0.112 nan 8.210 nan 0.000 0.434 130 L N 0.061 121.045 121.223 -0.399 0.000 2.162 130 L HA -0.072 4.267 4.340 -0.002 0.000 0.205 130 L C 2.317 179.177 176.870 -0.016 0.000 1.086 130 L CA 2.015 56.645 54.840 -0.350 0.000 0.778 130 L CB -0.355 41.490 42.059 -0.357 0.000 0.928 130 L HN 0.315 nan 8.230 nan 0.000 0.446 131 T N -5.324 109.226 114.554 -0.006 0.000 2.971 131 T HA 0.152 4.501 4.350 -0.002 0.000 0.252 131 T C 1.114 175.852 174.700 0.064 0.000 1.022 131 T CA -0.108 62.064 62.100 0.120 0.000 0.980 131 T CB -0.027 68.981 68.868 0.233 0.000 1.044 131 T HN 0.201 nan 8.240 nan 0.000 0.501 132 K N 2.660 123.050 120.400 -0.017 0.000 2.758 132 K HA 0.297 4.616 4.320 -0.002 0.000 0.208 132 K C -0.318 176.253 176.600 -0.048 0.000 1.091 132 K CA -0.290 55.975 56.287 -0.036 0.000 1.059 132 K CB 0.925 33.380 32.500 -0.075 0.000 0.801 132 K HN 0.389 nan 8.250 nan 0.000 0.470 133 S N -0.204 115.472 115.700 -0.041 0.000 2.528 133 S HA 0.073 4.542 4.470 -0.002 0.000 0.277 133 S C 1.617 176.205 174.600 -0.020 0.000 1.297 133 S CA -0.820 57.355 58.200 -0.042 0.000 1.052 133 S CB 1.662 64.838 63.200 -0.040 0.000 0.917 133 S HN -0.056 nan 8.310 nan 0.000 0.492 134 V N 3.252 123.155 119.914 -0.018 0.000 2.282 134 V HA -0.184 3.935 4.120 -0.002 0.000 0.249 134 V C 1.354 177.446 176.094 -0.002 0.000 1.057 134 V CA 1.525 63.819 62.300 -0.010 0.000 1.032 134 V CB -1.361 30.458 31.823 -0.006 0.000 0.645 134 V HN 0.954 nan 8.190 nan 0.000 0.447 135 L N 0.500 121.729 121.223 0.009 0.000 3.601 135 L HA -0.200 4.139 4.340 -0.002 0.000 0.469 135 L C 0.179 177.054 176.870 0.008 0.000 1.294 135 L CA 0.065 54.913 54.840 0.014 0.000 0.829 135 L CB -1.807 40.251 42.059 -0.002 0.000 1.628 135 L HN 0.496 nan 8.230 nan 0.000 0.868 136 D N 0.231 120.641 120.400 0.017 0.000 2.488 136 D HA 0.015 4.655 4.640 -0.002 0.000 0.238 136 D C 1.304 177.613 176.300 0.014 0.000 1.138 136 D CA 0.574 54.582 54.000 0.013 0.000 0.873 136 D CB 0.563 41.374 40.800 0.019 0.000 1.183 136 D HN 0.297 nan 8.370 nan 0.000 0.458 137 N N 1.416 120.119 118.700 0.004 0.000 2.223 137 N HA -0.188 4.551 4.740 -0.002 0.000 0.185 137 N C 1.493 177.011 175.510 0.013 0.000 1.016 137 N CA 0.593 53.643 53.050 -0.000 0.000 0.863 137 N CB 0.050 38.533 38.487 -0.007 0.000 0.983 137 N HN 0.323 nan 8.380 nan 0.000 0.429 138 S N 0.679 116.390 115.700 0.018 0.000 2.368 138 S HA -0.047 4.422 4.470 -0.002 0.000 0.224 138 S C 2.050 176.675 174.600 0.041 0.000 1.029 138 S CA 1.072 59.287 58.200 0.025 0.000 0.988 138 S CB -0.207 63.006 63.200 0.020 0.000 0.838 138 S HN 0.377 nan 8.310 nan 0.000 0.462 139 A N 1.811 124.660 122.820 0.048 0.000 1.883 139 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 139 A C 2.116 179.767 177.584 0.111 0.000 1.186 139 A CA 1.667 53.748 52.037 0.072 0.000 0.624 139 A CB -0.973 18.071 19.000 0.073 0.000 0.822 139 A HN 0.633 nan 8.150 nan 0.000 0.444 140 I N -0.259 120.372 120.570 0.102 0.000 2.315 140 I HA -0.261 3.908 4.170 -0.002 0.000 0.251 140 I C 2.333 178.546 176.117 0.160 0.000 1.125 140 I CA 1.386 62.765 61.300 0.132 0.000 1.392 140 I CB -0.332 37.662 38.000 -0.010 0.000 1.065 140 I HN 0.354 nan 8.210 nan 0.000 0.424 141 E N 0.542 120.798 120.200 0.094 0.000 2.086 141 E HA -0.075 4.274 4.350 -0.002 0.000 0.190 141 E C 2.248 178.901 176.600 0.089 0.000 0.975 141 E CA 0.683 57.135 56.400 0.086 0.000 0.813 141 E CB -0.217 29.511 29.700 0.046 0.000 0.768 141 E HN 0.453 nan 8.360 nan 0.000 0.457 142 R N 0.760 121.305 120.500 0.074 0.000 2.120 142 R HA -0.132 4.207 4.340 -0.002 0.000 0.234 142 R C 2.104 178.433 176.300 0.049 0.000 1.123 142 R CA 1.132 57.265 56.100 0.054 0.000 0.975 142 R CB -0.019 30.308 30.300 0.046 0.000 0.866 142 R HN 0.018 nan 8.270 nan 0.000 0.446 143 E N 0.617 120.861 120.200 0.073 0.000 2.208 143 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 143 E C 1.645 178.184 176.600 -0.102 0.000 0.988 143 E CA 0.930 57.325 56.400 -0.009 0.000 0.828 143 E CB 0.132 29.838 29.700 0.010 0.000 0.763 143 E HN 0.199 nan 8.360 nan 0.000 0.478 144 R N 0.544 121.085 120.500 0.067 0.000 2.117 144 R HA -0.176 4.163 4.340 -0.002 0.000 0.243 144 R C 1.924 178.209 176.300 -0.025 0.000 1.143 144 R CA 1.520 57.664 56.100 0.073 0.000 0.968 144 R CB -0.429 29.967 30.300 0.160 0.000 0.863 144 R HN 0.253 nan 8.270 nan 0.000 0.444 145 D N 0.513 120.905 120.400 -0.014 0.000 2.149 145 D HA -0.078 4.561 4.640 -0.002 0.000 0.201 145 D C 1.886 178.161 176.300 -0.042 0.000 0.972 145 D CA 0.839 54.828 54.000 -0.017 0.000 0.835 145 D CB 0.282 41.082 40.800 -0.000 0.000 0.966 145 D HN 0.016 nan 8.370 nan 0.000 0.476 146 V N 1.697 121.574 119.914 -0.062 0.000 2.343 146 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 146 V C 2.579 178.619 176.094 -0.091 0.000 1.051 146 V CA 0.904 63.172 62.300 -0.053 0.000 1.036 146 V CB -0.321 31.489 31.823 -0.022 0.000 0.654 146 V HN 0.260 nan 8.190 nan 0.000 0.451 147 I N -0.181 120.259 120.570 -0.217 0.000 2.315 147 I HA -0.169 4.000 4.170 -0.002 0.000 0.248 147 I C 2.409 178.468 176.117 -0.096 0.000 1.117 147 I CA 1.503 62.664 61.300 -0.232 0.000 1.404 147 I CB -1.027 36.725 38.000 -0.413 0.000 1.071 147 I HN 0.237 nan 8.210 nan 0.000 0.419 148 I N 0.654 121.182 120.570 -0.070 0.000 2.202 148 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 148 I C 2.695 178.799 176.117 -0.023 0.000 1.091 148 I CA 1.192 62.474 61.300 -0.031 0.000 1.368 148 I CB -1.309 36.683 38.000 -0.014 0.000 1.058 148 I HN 0.189 nan 8.210 nan 0.000 0.410 149 R N 0.971 121.458 120.500 -0.022 0.000 2.096 149 R HA -0.219 4.120 4.340 -0.002 0.000 0.240 149 R C 2.303 178.595 176.300 -0.013 0.000 1.139 149 R CA 1.801 57.893 56.100 -0.013 0.000 0.952 149 R CB -0.329 29.965 30.300 -0.010 0.000 0.854 149 R HN 0.385 nan 8.270 nan 0.000 0.436 150 E N -0.837 119.356 120.200 -0.012 0.000 2.058 150 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 150 E C 1.840 178.424 176.600 -0.027 0.000 0.997 150 E CA 1.643 58.040 56.400 -0.005 0.000 0.801 150 E CB -0.182 29.535 29.700 0.029 0.000 0.746 150 E HN 0.282 nan 8.360 nan 0.000 0.450 151 S N -0.124 115.556 115.700 -0.033 0.000 2.382 151 S HA -0.194 4.275 4.470 -0.002 0.000 0.228 151 S C 1.699 176.285 174.600 -0.023 0.000 1.027 151 S CA 1.501 59.679 58.200 -0.036 0.000 0.991 151 S CB -0.189 62.993 63.200 -0.030 0.000 0.823 151 S HN 0.283 nan 8.310 nan 0.000 0.469 152 E N 0.221 120.411 120.200 -0.016 0.000 2.110 152 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 152 E C 2.229 178.819 176.600 -0.017 0.000 0.988 152 E CA 1.182 57.577 56.400 -0.009 0.000 0.804 152 E CB -0.032 29.665 29.700 -0.005 0.000 0.745 152 E HN 0.468 nan 8.360 nan 0.000 0.458 153 E N 0.316 120.501 120.200 -0.025 0.000 2.072 153 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 153 E C 2.285 178.855 176.600 -0.051 0.000 0.985 153 E CA 0.584 56.962 56.400 -0.037 0.000 0.801 153 E CB -0.257 29.422 29.700 -0.034 0.000 0.750 153 E HN 0.124 nan 8.360 nan 0.000 0.452 154 V N 2.328 122.214 119.914 -0.046 0.000 2.490 154 V HA -0.214 3.905 4.120 -0.002 0.000 0.250 154 V C 1.642 177.712 176.094 -0.040 0.000 1.061 154 V CA 1.734 64.003 62.300 -0.051 0.000 1.064 154 V CB -0.437 31.354 31.823 -0.053 0.000 0.670 154 V HN 0.143 nan 8.190 nan 0.000 0.461 155 D N 0.074 120.463 120.400 -0.018 0.000 2.309 155 D HA -0.125 4.514 4.640 -0.002 0.000 0.212 155 D C 1.893 178.193 176.300 0.001 0.000 0.968 155 D CA 0.950 54.962 54.000 0.020 0.000 0.882 155 D CB -0.056 40.765 40.800 0.035 0.000 0.918 155 D HN 0.475 nan 8.370 nan 0.000 0.503 156 K N -0.390 119.956 120.400 -0.089 0.000 2.374 156 K HA 0.209 4.528 4.320 -0.002 0.000 0.196 156 K C 0.504 176.824 176.600 -0.466 0.000 1.023 156 K CA 0.011 56.160 56.287 -0.230 0.000 1.103 156 K CB 0.504 32.910 32.500 -0.156 0.000 0.848 156 K HN 0.039 nan 8.250 nan 0.000 0.528 157 M N 1.386 120.809 119.600 -0.295 0.000 2.385 157 M HA 0.191 4.670 4.480 -0.002 0.000 0.346 157 M C -0.380 175.822 176.300 -0.164 0.000 1.180 157 M CA -0.543 54.599 55.300 -0.262 0.000 1.154 157 M CB 0.529 33.055 32.600 -0.122 0.000 1.251 157 M HN -0.007 nan 8.290 nan 0.000 0.430 158 Y N 0.915 121.138 120.300 -0.129 0.000 2.241 158 Y HA -0.288 4.261 4.550 -0.002 0.000 0.286 158 Y C 2.224 178.025 175.900 -0.166 0.000 1.166 158 Y CA 1.616 59.547 58.100 -0.283 0.000 1.203 158 Y CB -0.879 37.085 38.460 -0.827 0.000 0.977 158 Y HN 0.643 nan 8.280 nan 0.000 0.529 159 D N -0.084 120.374 120.400 0.097 0.000 2.117 159 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 159 D C 1.546 177.925 176.300 0.132 0.000 0.982 159 D CA 1.373 55.417 54.000 0.074 0.000 0.828 159 D CB -0.546 40.249 40.800 -0.008 0.000 0.967 159 D HN 0.287 nan 8.370 nan 0.000 0.464 160 E N 0.603 120.852 120.200 0.080 0.000 2.077 160 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 160 E C 2.555 179.223 176.600 0.113 0.000 0.989 160 E CA 0.548 56.998 56.400 0.083 0.000 0.800 160 E CB -0.275 29.427 29.700 0.003 0.000 0.746 160 E HN 0.274 nan 8.360 nan 0.000 0.452 161 V N 1.176 121.155 119.914 0.108 0.000 2.261 161 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 161 V C 2.632 178.854 176.094 0.213 0.000 1.047 161 V CA 1.374 63.769 62.300 0.157 0.000 1.015 161 V CB -0.650 31.286 31.823 0.189 0.000 0.642 161 V HN 0.052 nan 8.190 nan 0.000 0.446 162 V N -0.636 119.347 119.914 0.116 0.000 2.287 162 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 162 V C 2.211 178.264 176.094 -0.069 0.000 1.053 162 V CA 2.283 64.585 62.300 0.004 0.000 1.027 162 V CB -0.770 31.004 31.823 -0.082 0.000 0.646 162 V HN 0.459 nan 8.190 nan 0.000 0.447 163 F N 0.053 120.023 119.950 0.034 0.000 2.325 163 F HA -0.083 4.443 4.527 -0.002 0.000 0.299 163 F C 2.251 178.146 175.800 0.159 0.000 1.090 163 F CA 1.300 59.326 58.000 0.043 0.000 1.392 163 F CB -0.422 38.536 39.000 -0.069 0.000 1.053 163 F HN 0.199 nan 8.300 nan 0.000 0.521 164 D N -1.070 119.466 120.400 0.227 0.000 2.123 164 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 164 D C 2.011 178.361 176.300 0.082 0.000 0.976 164 D CA 1.354 55.417 54.000 0.105 0.000 0.831 164 D CB -0.375 40.406 40.800 -0.032 0.000 0.974 164 D HN 0.340 nan 8.370 nan 0.000 0.469 165 H N -0.042 119.076 119.070 0.080 0.000 2.357 165 H HA -0.051 4.504 4.556 -0.002 0.000 0.301 165 H C 1.943 177.289 175.328 0.031 0.000 1.082 165 H CA 0.734 56.805 56.048 0.040 0.000 1.342 165 H CB -0.031 29.731 29.762 -0.001 0.000 1.389 165 H HN 0.006 nan 8.280 nan 0.000 0.511 166 L N -0.038 121.275 121.223 0.150 0.000 2.083 166 L HA -0.192 4.148 4.340 -0.002 0.000 0.209 166 L C 1.766 178.647 176.870 0.019 0.000 1.083 166 L CA 1.822 56.684 54.840 0.038 0.000 0.752 166 L CB -0.394 41.662 42.059 -0.006 0.000 0.899 166 L HN 0.276 nan 8.230 nan 0.000 0.433 167 H N -0.914 118.213 119.070 0.095 0.000 2.389 167 H HA -0.124 4.431 4.556 -0.002 0.000 0.299 167 H C 2.202 177.593 175.328 0.106 0.000 1.081 167 H CA 1.679 57.817 56.048 0.150 0.000 1.345 167 H CB 0.169 30.049 29.762 0.196 0.000 1.393 167 H HN 0.478 nan 8.280 nan 0.000 0.520 168 E N 0.444 120.749 120.200 0.174 0.000 2.051 168 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 168 E C 2.068 178.695 176.600 0.044 0.000 0.991 168 E CA 1.588 58.045 56.400 0.096 0.000 0.799 168 E CB -0.014 29.713 29.700 0.046 0.000 0.748 168 E HN 0.656 nan 8.360 nan 0.000 0.449 169 I N -2.005 118.566 120.570 0.001 0.000 2.716 169 I HA -0.050 4.119 4.170 -0.002 0.000 0.259 169 I C 1.933 177.945 176.117 -0.175 0.000 1.172 169 I CA 0.989 62.253 61.300 -0.060 0.000 1.478 169 I CB -0.287 37.675 38.000 -0.064 0.000 1.104 169 I HN -0.081 nan 8.210 nan 0.000 0.439 170 T N 0.463 114.844 114.554 -0.287 0.000 2.857 170 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 170 T C 0.445 174.762 174.700 -0.638 0.000 1.048 170 T CA 1.416 63.130 62.100 -0.643 0.000 1.139 170 T CB -0.305 68.043 68.868 -0.866 0.000 0.874 170 T HN 0.351 nan 8.240 nan 0.000 0.455 171 Y N 1.670 121.884 120.300 -0.143 0.000 2.813 171 Y HA 0.503 5.052 4.550 -0.001 0.000 0.378 171 Y C 0.311 176.188 175.900 -0.039 0.000 1.023 171 Y CA -1.735 56.322 58.100 -0.072 0.000 1.567 171 Y CB -0.231 38.219 38.460 -0.016 0.000 1.492 171 Y HN -0.142 nan 8.280 nan 0.000 0.533 172 K N 1.881 122.305 120.400 0.042 0.000 2.504 172 K HA -0.097 4.222 4.320 -0.002 0.000 0.278 172 K C 0.340 176.974 176.600 0.057 0.000 1.025 172 K CA 0.824 57.132 56.287 0.034 0.000 1.093 172 K CB -0.094 32.406 32.500 -0.000 0.000 0.873 172 K HN 0.459 nan 8.250 nan 0.000 0.483 173 D N 2.567 122.998 120.400 0.051 0.000 2.737 173 D HA -0.236 4.403 4.640 -0.002 0.000 0.233 173 D C -0.596 175.733 176.300 0.048 0.000 1.155 173 D CA 1.064 55.090 54.000 0.044 0.000 0.667 173 D CB -0.709 40.112 40.800 0.035 0.000 1.060 173 D HN 0.650 nan 8.370 nan 0.000 0.427 174 Q N -1.546 118.292 119.800 0.063 0.000 2.416 174 Q HA 0.359 4.698 4.340 -0.002 0.000 0.279 174 Q C -1.835 174.173 176.000 0.014 0.000 1.101 174 Q CA -1.826 54.002 55.803 0.042 0.000 0.830 174 Q CB 1.885 30.661 28.738 0.063 0.000 1.402 174 Q HN -0.196 nan 8.270 nan 0.000 0.445 175 P HA -0.191 nan 4.420 nan 0.000 0.215 175 P C 1.051 178.305 177.300 -0.077 0.000 1.157 175 P CA 0.966 64.044 63.100 -0.036 0.000 0.874 175 P CB 0.214 31.889 31.700 -0.042 0.000 0.790 176 L N -0.662 120.449 121.223 -0.188 0.000 2.265 176 L HA -0.017 4.322 4.340 -0.002 0.000 0.215 176 L C 2.130 178.972 176.870 -0.047 0.000 1.117 176 L CA 1.723 56.377 54.840 -0.310 0.000 0.782 176 L CB -1.695 39.884 42.059 -0.800 0.000 0.914 176 L HN -0.008 nan 8.230 nan 0.000 0.441 177 G N -1.320 107.525 108.800 0.075 0.000 2.744 177 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.211 177 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.211 177 G C 0.917 175.883 174.900 0.111 0.000 1.143 177 G CA -0.248 44.974 45.100 0.204 0.000 0.788 177 G HN 0.259 nan 8.290 nan 0.000 0.534 178 R N 0.585 121.110 120.500 0.041 0.000 2.500 178 R HA 0.432 4.771 4.340 -0.002 0.000 0.277 178 R C 0.688 176.976 176.300 -0.020 0.000 1.026 178 R CA -0.222 55.886 56.100 0.012 0.000 1.058 178 R CB 0.823 31.130 30.300 0.012 0.000 1.078 178 R HN 0.201 nan 8.270 nan 0.000 0.509 179 T N -1.631 112.903 114.554 -0.032 0.000 2.754 179 T HA 0.191 4.540 4.350 -0.002 0.000 0.286 179 T C 1.424 176.096 174.700 -0.047 0.000 0.997 179 T CA -0.466 61.598 62.100 -0.060 0.000 0.982 179 T CB 0.546 69.373 68.868 -0.069 0.000 1.027 179 T HN 0.493 nan 8.240 nan 0.000 0.529 180 I N 0.031 120.560 120.570 -0.068 0.000 2.585 180 I HA 0.039 4.208 4.170 -0.002 0.000 0.254 180 I C 2.055 178.131 176.117 -0.067 0.000 1.129 180 I CA 0.331 61.601 61.300 -0.050 0.000 1.455 180 I CB -0.217 37.744 38.000 -0.066 0.000 1.111 180 I HN 0.435 nan 8.210 nan 0.000 0.433 181 L N 0.657 121.799 121.223 -0.134 0.000 2.109 181 L HA 0.168 4.507 4.340 -0.002 0.000 0.207 181 L C 1.174 178.045 176.870 0.001 0.000 1.086 181 L CA 1.263 56.029 54.840 -0.123 0.000 0.760 181 L CB -1.157 40.808 42.059 -0.157 0.000 0.910 181 L HN 0.378 nan 8.230 nan 0.000 0.437 182 G N -1.435 107.359 108.800 -0.010 0.000 2.746 182 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.685 182 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.685 182 G C -2.639 172.266 174.900 0.009 0.000 1.350 182 G CA -0.694 44.415 45.100 0.015 0.000 0.837 182 G HN 0.090 nan 8.290 nan 0.000 0.564 183 P HA 0.380 nan 4.420 nan 0.000 0.274 183 P C 1.487 178.801 177.300 0.024 0.000 1.231 183 P CA -0.797 62.310 63.100 0.011 0.000 0.790 183 P CB 0.484 32.191 31.700 0.013 0.000 0.951 184 I N 1.147 121.729 120.570 0.020 0.000 2.264 184 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 184 I C 2.137 178.274 176.117 0.034 0.000 1.111 184 I CA 1.767 63.083 61.300 0.026 0.000 1.382 184 I CB -1.073 36.939 38.000 0.020 0.000 1.060 184 I HN 0.597 nan 8.210 nan 0.000 0.418 185 K N 1.372 121.788 120.400 0.028 0.000 2.015 185 K HA -0.260 4.059 4.320 -0.002 0.000 0.216 185 K C 1.812 178.431 176.600 0.032 0.000 1.052 185 K CA 2.372 58.675 56.287 0.027 0.000 0.937 185 K CB -0.100 32.413 32.500 0.022 0.000 0.719 185 K HN 0.232 nan 8.250 nan 0.000 0.446 186 N N 0.695 119.417 118.700 0.036 0.000 2.244 186 N HA -0.069 4.670 4.740 -0.002 0.000 0.183 186 N C 1.685 177.239 175.510 0.073 0.000 1.016 186 N CA 1.063 54.138 53.050 0.041 0.000 0.866 186 N CB -0.093 38.419 38.487 0.042 0.000 0.980 186 N HN 0.280 nan 8.380 nan 0.000 0.430 187 I N 0.358 120.988 120.570 0.100 0.000 2.614 187 I HA -0.198 3.971 4.170 -0.002 0.000 0.258 187 I C 1.526 177.748 176.117 0.175 0.000 1.189 187 I CA 1.087 62.495 61.300 0.179 0.000 1.462 187 I CB -0.001 38.066 38.000 0.113 0.000 1.092 187 I HN 0.118 nan 8.210 nan 0.000 0.442 188 K N -0.130 120.325 120.400 0.091 0.000 2.352 188 K HA 0.057 4.376 4.320 -0.002 0.000 0.194 188 K C 1.766 178.386 176.600 0.033 0.000 1.038 188 K CA 0.885 57.212 56.287 0.067 0.000 1.023 188 K CB 0.286 32.813 32.500 0.044 0.000 0.840 188 K HN 0.270 nan 8.250 nan 0.000 0.519 189 S N -0.109 115.600 115.700 0.016 0.000 2.559 189 S HA 0.195 4.664 4.470 -0.002 0.000 0.226 189 S C 0.610 175.175 174.600 -0.058 0.000 1.000 189 S CA -0.524 57.667 58.200 -0.015 0.000 0.948 189 S CB 0.177 63.373 63.200 -0.006 0.000 0.870 189 S HN -0.073 nan 8.310 nan 0.000 0.497 190 I N 4.637 125.148 120.570 -0.098 0.000 2.683 190 I HA 0.175 4.344 4.170 -0.002 0.000 0.286 190 I C 0.972 176.939 176.117 -0.250 0.000 1.175 190 I CA 0.621 61.801 61.300 -0.200 0.000 1.429 190 I CB 0.038 37.822 38.000 -0.359 0.000 1.371 190 I HN 0.415 nan 8.210 nan 0.000 0.569 191 T N 3.218 117.658 114.554 -0.190 0.000 2.940 191 T HA 0.398 4.747 4.350 -0.002 0.000 0.288 191 T C 1.068 175.669 174.700 -0.164 0.000 1.033 191 T CA -0.879 61.126 62.100 -0.159 0.000 1.033 191 T CB 1.983 70.796 68.868 -0.092 0.000 1.079 191 T HN 0.634 nan 8.240 nan 0.000 0.496 192 R N 0.262 120.684 120.500 -0.131 0.000 2.170 192 R HA -0.139 4.200 4.340 -0.002 0.000 0.242 192 R C 1.847 178.099 176.300 -0.079 0.000 1.145 192 R CA 2.181 58.219 56.100 -0.104 0.000 0.984 192 R CB -1.013 29.246 30.300 -0.068 0.000 0.869 192 R HN 0.834 nan 8.270 nan 0.000 0.455 193 T N 0.812 115.325 114.554 -0.068 0.000 2.737 193 T HA -0.112 4.237 4.350 -0.002 0.000 0.265 193 T C 1.123 175.796 174.700 -0.046 0.000 1.038 193 T CA 1.392 63.463 62.100 -0.048 0.000 1.144 193 T CB -0.323 68.522 68.868 -0.038 0.000 0.866 193 T HN 0.336 nan 8.240 nan 0.000 0.434 194 D N 1.419 121.782 120.400 -0.061 0.000 2.116 194 D HA -0.077 4.562 4.640 -0.002 0.000 0.193 194 D C 2.188 178.470 176.300 -0.030 0.000 0.998 194 D CA 0.941 54.914 54.000 -0.046 0.000 0.836 194 D CB -0.371 40.382 40.800 -0.079 0.000 0.951 194 D HN 0.331 nan 8.370 nan 0.000 0.449 195 L N 0.666 121.842 121.223 -0.078 0.000 1.994 195 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 195 L C 2.475 179.333 176.870 -0.020 0.000 1.071 195 L CA 1.245 56.047 54.840 -0.063 0.000 0.745 195 L CB -0.455 41.544 42.059 -0.099 0.000 0.892 195 L HN -0.046 nan 8.230 nan 0.000 0.431 196 K N -0.246 120.134 120.400 -0.034 0.000 2.209 196 K HA -0.160 4.159 4.320 -0.002 0.000 0.204 196 K C 1.692 178.272 176.600 -0.034 0.000 1.048 196 K CA 1.113 57.379 56.287 -0.034 0.000 0.940 196 K CB -0.160 32.322 32.500 -0.031 0.000 0.729 196 K HN 0.327 nan 8.250 nan 0.000 0.451 197 D N 0.163 120.555 120.400 -0.014 0.000 2.117 197 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 197 D C 1.765 178.054 176.300 -0.019 0.000 0.982 197 D CA 1.034 55.026 54.000 -0.014 0.000 0.828 197 D CB -0.140 40.660 40.800 -0.000 0.000 0.967 197 D HN 0.168 nan 8.370 nan 0.000 0.464 198 Y N 1.637 121.869 120.300 -0.114 0.000 2.181 198 Y HA -0.176 4.373 4.550 -0.002 0.000 0.288 198 Y C 2.262 178.001 175.900 -0.269 0.000 1.146 198 Y CA 1.284 59.305 58.100 -0.131 0.000 1.164 198 Y CB -0.335 38.066 38.460 -0.097 0.000 0.982 198 Y HN -0.089 nan 8.280 nan 0.000 0.515 199 I N -0.822 119.646 120.570 -0.170 0.000 2.179 199 I HA -0.355 3.814 4.170 -0.002 0.000 0.242 199 I C 2.227 178.118 176.117 -0.376 0.000 1.088 199 I CA 1.931 62.892 61.300 -0.565 0.000 1.357 199 I CB -0.761 37.025 38.000 -0.357 0.000 1.051 199 I HN 0.209 nan 8.210 nan 0.000 0.409 200 T N 0.486 114.932 114.554 -0.179 0.000 2.746 200 T HA -0.242 4.107 4.350 -0.002 0.000 0.267 200 T C 1.927 176.569 174.700 -0.097 0.000 1.039 200 T CA 1.606 63.649 62.100 -0.095 0.000 1.142 200 T CB -0.202 68.633 68.868 -0.056 0.000 0.866 200 T HN 0.315 nan 8.240 nan 0.000 0.444 201 K N 0.784 121.100 120.400 -0.141 0.000 2.057 201 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 201 K C 1.879 178.392 176.600 -0.144 0.000 1.050 201 K CA 1.296 57.501 56.287 -0.137 0.000 0.935 201 K CB 0.031 32.433 32.500 -0.164 0.000 0.715 201 K HN 0.211 nan 8.250 nan 0.000 0.439 202 N N -0.670 117.891 118.700 -0.232 0.000 2.415 202 N HA -0.047 4.692 4.740 -0.002 0.000 0.174 202 N C -0.267 175.352 175.510 0.182 0.000 1.048 202 N CA 0.348 53.331 53.050 -0.112 0.000 0.895 202 N CB 0.297 38.590 38.487 -0.324 0.000 1.036 202 N HN 0.109 nan 8.380 nan 0.000 0.449 203 Y N 2.560 122.829 120.300 -0.052 0.000 2.568 203 Y HA 0.218 4.767 4.550 -0.002 0.000 0.338 203 Y C 0.324 176.218 175.900 -0.009 0.000 1.245 203 Y CA -0.437 57.663 58.100 -0.001 0.000 1.667 203 Y CB -0.570 37.908 38.460 0.030 0.000 1.568 203 Y HN -0.328 nan 8.280 nan 0.000 0.471 204 K N 0.201 120.677 120.400 0.127 0.000 2.270 204 K HA 0.401 4.720 4.320 -0.002 0.000 0.255 204 K C 1.195 177.812 176.600 0.029 0.000 0.936 204 K CA -0.399 55.923 56.287 0.059 0.000 0.809 204 K CB 2.123 34.645 32.500 0.037 0.000 1.131 204 K HN 0.567 nan 8.250 nan 0.000 0.427 205 G N 2.078 110.886 108.800 0.013 0.000 2.475 205 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.220 205 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.220 205 G C 0.802 175.696 174.900 -0.011 0.000 1.125 205 G CA 1.165 46.261 45.100 -0.006 0.000 0.755 205 G HN 0.778 nan 8.290 nan 0.000 0.565 206 D N -0.158 120.241 120.400 -0.001 0.000 2.378 206 D HA -0.030 4.609 4.640 -0.002 0.000 0.227 206 D C 1.868 178.169 176.300 0.002 0.000 1.012 206 D CA 0.263 54.262 54.000 -0.001 0.000 0.905 206 D CB -0.138 40.664 40.800 0.004 0.000 0.895 206 D HN 0.318 nan 8.370 nan 0.000 0.532 207 R N -0.309 120.194 120.500 0.006 0.000 2.543 207 R HA 0.308 4.647 4.340 -0.002 0.000 0.323 207 R C 0.196 176.501 176.300 0.007 0.000 1.002 207 R CA -0.142 55.967 56.100 0.015 0.000 1.106 207 R CB 0.460 30.780 30.300 0.032 0.000 1.280 207 R HN 0.284 nan 8.270 nan 0.000 0.549 208 M N -1.765 117.823 119.600 -0.019 0.000 2.550 208 M HA 0.578 5.057 4.480 -0.002 0.000 0.292 208 M C -1.056 175.208 176.300 -0.060 0.000 1.221 208 M CA -1.218 54.059 55.300 -0.040 0.000 0.873 208 M CB 2.506 35.052 32.600 -0.090 0.000 1.727 208 M HN -0.353 nan 8.290 nan 0.000 0.459 209 V N 2.471 122.363 119.914 -0.036 0.000 2.588 209 V HA 0.528 4.647 4.120 -0.002 0.000 0.304 209 V C -1.191 174.887 176.094 -0.028 0.000 1.042 209 V CA -0.659 61.608 62.300 -0.055 0.000 0.877 209 V CB 1.952 33.718 31.823 -0.095 0.000 0.996 209 V HN 0.805 nan 8.190 nan 0.000 0.425 210 L N 4.785 125.953 121.223 -0.092 0.000 2.262 210 L HA 0.865 5.204 4.340 -0.002 0.000 0.288 210 L C 0.234 177.113 176.870 0.015 0.000 1.035 210 L CA 0.068 54.862 54.840 -0.077 0.000 0.820 210 L CB 0.786 42.725 42.059 -0.200 0.000 1.204 210 L HN 0.808 nan 8.230 nan 0.000 0.424 211 A N 3.531 126.410 122.820 0.100 0.000 2.337 211 A HA 0.925 5.244 4.320 -0.002 0.000 0.329 211 A C -0.083 177.574 177.584 0.121 0.000 1.146 211 A CA 0.037 52.109 52.037 0.058 0.000 0.800 211 A CB 1.212 20.165 19.000 -0.077 0.000 1.220 211 A HN 0.843 nan 8.150 nan 0.000 0.472 212 G N -0.477 108.382 108.800 0.098 0.000 2.659 212 G HA2 0.828 4.787 3.960 -0.002 0.000 0.296 212 G HA3 0.828 4.787 3.960 -0.002 0.000 0.296 212 G C -0.859 174.097 174.900 0.094 0.000 1.369 212 G CA 0.069 45.237 45.100 0.114 0.000 0.937 212 G HN 1.778 nan 8.290 nan 0.000 0.485 213 A N -0.365 122.506 122.820 0.085 0.000 2.594 213 A HA 1.092 5.411 4.320 -0.002 0.000 0.295 213 A C 0.347 177.954 177.584 0.039 0.000 1.071 213 A CA 0.356 52.426 52.037 0.055 0.000 0.685 213 A CB 1.368 20.386 19.000 0.029 0.000 1.285 213 A HN 2.717 nan 8.150 nan 0.000 0.405 214 G N -0.334 108.460 108.800 -0.011 0.000 2.443 214 G HA2 0.441 4.400 3.960 -0.002 0.000 0.209 214 G HA3 0.441 4.400 3.960 -0.002 0.000 0.209 214 G C 0.446 175.312 174.900 -0.057 0.000 1.176 214 G CA 0.103 45.171 45.100 -0.052 0.000 1.074 214 G HN 2.332 nan 8.290 nan 0.000 0.577 215 A N 0.034 122.857 122.820 0.006 0.000 2.981 215 A HA 0.587 4.906 4.320 -0.002 0.000 0.280 215 A C 0.123 177.820 177.584 0.188 0.000 1.743 215 A CA 0.652 52.757 52.037 0.114 0.000 1.430 215 A CB -0.662 18.396 19.000 0.097 0.000 1.085 215 A HN 1.750 nan 8.150 nan 0.000 0.597 216 V N 2.161 122.242 119.914 0.278 0.000 2.638 216 V HA 0.275 4.394 4.120 -0.002 0.000 0.306 216 V C -0.662 175.582 176.094 0.250 0.000 1.052 216 V CA -0.934 61.505 62.300 0.231 0.000 0.885 216 V CB 2.098 34.033 31.823 0.187 0.000 0.999 216 V HN 0.723 nan 8.190 nan 0.000 0.424 217 D N 2.029 122.535 120.400 0.177 0.000 2.347 217 D HA 0.177 4.816 4.640 -0.002 0.000 0.235 217 D C 0.888 177.276 176.300 0.148 0.000 1.149 217 D CA -0.059 54.019 54.000 0.130 0.000 0.850 217 D CB 1.193 42.050 40.800 0.096 0.000 1.061 217 D HN 0.712 nan 8.370 nan 0.000 0.487 218 H N 3.513 122.620 119.070 0.061 0.000 2.319 218 H HA -0.167 4.388 4.556 -0.001 0.000 0.297 218 H C 1.252 176.609 175.328 0.048 0.000 1.097 218 H CA 2.310 58.392 56.048 0.057 0.000 1.285 218 H CB 0.530 30.314 29.762 0.036 0.000 1.368 218 H HN 0.412 nan 8.280 nan 0.000 0.495 219 E N 0.431 120.628 120.200 -0.005 0.000 2.038 219 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 219 E C 2.239 178.786 176.600 -0.088 0.000 1.000 219 E CA 1.467 57.822 56.400 -0.075 0.000 0.803 219 E CB -0.033 29.661 29.700 -0.010 0.000 0.750 219 E HN 0.465 nan 8.360 nan 0.000 0.448 220 K N -0.125 120.264 120.400 -0.018 0.000 2.063 220 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 220 K C 2.120 178.776 176.600 0.094 0.000 1.048 220 K CA 1.143 57.431 56.287 0.000 0.000 0.928 220 K CB -0.298 32.284 32.500 0.137 0.000 0.713 220 K HN 0.080 nan 8.250 nan 0.000 0.442 221 L N 0.942 122.242 121.223 0.129 0.000 2.131 221 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 221 L C 1.922 178.834 176.870 0.070 0.000 1.092 221 L CA 1.313 56.258 54.840 0.175 0.000 0.759 221 L CB -0.071 42.050 42.059 0.103 0.000 0.903 221 L HN -0.088 nan 8.230 nan 0.000 0.435 222 V N -0.771 119.082 119.914 -0.101 0.000 2.453 222 V HA -0.269 3.851 4.120 -0.002 0.000 0.247 222 V C 2.439 178.503 176.094 -0.051 0.000 1.048 222 V CA 1.757 63.988 62.300 -0.115 0.000 1.049 222 V CB -0.544 31.149 31.823 -0.217 0.000 0.672 222 V HN 0.537 nan 8.190 nan 0.000 0.457 223 Q N -0.978 118.758 119.800 -0.106 0.000 2.020 223 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 223 Q C 2.236 178.161 176.000 -0.125 0.000 0.982 223 Q CA 2.143 57.840 55.803 -0.175 0.000 0.838 223 Q CB -0.338 28.199 28.738 -0.335 0.000 0.899 223 Q HN 0.659 nan 8.270 nan 0.000 0.423 224 Y N 0.475 120.801 120.300 0.044 0.000 2.256 224 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 224 Y C 2.342 178.368 175.900 0.210 0.000 1.155 224 Y CA 0.924 59.098 58.100 0.123 0.000 1.203 224 Y CB -0.697 37.900 38.460 0.227 0.000 0.980 224 Y HN 0.169 nan 8.280 nan 0.000 0.530 225 A N -0.224 122.788 122.820 0.320 0.000 1.858 225 A HA -0.290 4.029 4.320 -0.002 0.000 0.216 225 A C 2.180 179.930 177.584 0.277 0.000 1.190 225 A CA 1.954 54.189 52.037 0.330 0.000 0.617 225 A CB -0.822 18.266 19.000 0.147 0.000 0.827 225 A HN 0.396 nan 8.150 nan 0.000 0.443 226 Q N 0.248 120.122 119.800 0.124 0.000 2.061 226 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 226 Q C 2.036 178.064 176.000 0.046 0.000 0.984 226 Q CA 2.559 58.404 55.803 0.071 0.000 0.846 226 Q CB -0.361 28.378 28.738 0.002 0.000 0.902 226 Q HN 0.673 nan 8.270 nan 0.000 0.421 227 K N -1.393 118.980 120.400 -0.045 0.000 2.032 227 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 227 K C 1.485 177.940 176.600 -0.242 0.000 1.048 227 K CA 1.714 57.866 56.287 -0.223 0.000 0.927 227 K CB -0.220 32.012 32.500 -0.447 0.000 0.712 227 K HN 0.311 nan 8.250 nan 0.000 0.441 228 Y N -1.719 118.657 120.300 0.127 0.000 2.510 228 Y HA 0.129 4.678 4.550 -0.002 0.000 0.273 228 Y C 1.054 176.916 175.900 -0.062 0.000 1.119 228 Y CA 0.225 58.325 58.100 -0.000 0.000 1.286 228 Y CB 0.437 38.848 38.460 -0.082 0.000 1.061 228 Y HN 0.010 nan 8.280 nan 0.000 0.542 229 F N -1.871 118.229 119.950 0.250 0.000 2.728 229 F HA 0.325 4.851 4.527 -0.001 0.000 0.314 229 F C 2.147 177.936 175.800 -0.018 0.000 1.094 229 F CA 0.039 58.097 58.000 0.096 0.000 1.217 229 F CB -0.060 38.970 39.000 0.050 0.000 1.056 229 F HN -0.059 nan 8.300 nan 0.000 0.577 230 G N 0.506 109.435 108.800 0.215 0.000 2.450 230 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.220 230 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.220 230 G C 1.561 176.508 174.900 0.079 0.000 1.130 230 G CA 1.289 46.459 45.100 0.117 0.000 0.760 230 G HN 0.546 nan 8.290 nan 0.000 0.557 231 H N -0.185 118.917 119.070 0.053 0.000 2.561 231 H HA 0.115 4.671 4.556 -0.001 0.000 0.278 231 H C 0.372 175.735 175.328 0.059 0.000 1.014 231 H CA 0.266 56.336 56.048 0.038 0.000 1.211 231 H CB -0.925 28.846 29.762 0.015 0.000 1.365 231 H HN 0.108 nan 8.280 nan 0.000 0.594 232 V N 3.931 123.607 119.914 -0.396 0.000 2.572 232 V HA 0.091 4.210 4.120 -0.002 0.000 0.291 232 V C -1.837 174.223 176.094 -0.057 0.000 1.039 232 V CA -1.252 60.905 62.300 -0.239 0.000 1.055 232 V CB 1.085 32.823 31.823 -0.141 0.000 0.969 232 V HN 0.263 nan 8.190 nan 0.000 0.482 233 P HA 0.088 nan 4.420 nan 0.000 0.264 233 P C -0.411 176.896 177.300 0.013 0.000 1.193 233 P CA -0.026 63.081 63.100 0.012 0.000 0.763 233 P CB 0.404 32.118 31.700 0.024 0.000 0.810 234 K N 2.483 122.890 120.400 0.011 0.000 2.185 234 K HA 0.289 4.608 4.320 -0.002 0.000 0.271 234 K C 0.024 176.631 176.600 0.011 0.000 1.013 234 K CA -0.384 55.909 56.287 0.010 0.000 0.943 234 K CB 0.466 32.971 32.500 0.008 0.000 0.998 234 K HN 0.346 nan 8.250 nan 0.000 0.468 235 S N 1.472 117.178 115.700 0.010 0.000 2.589 235 S HA -0.027 4.442 4.470 -0.002 0.000 0.265 235 S C 0.989 175.592 174.600 0.006 0.000 1.342 235 S CA -0.363 57.842 58.200 0.008 0.000 1.005 235 S CB 0.918 64.123 63.200 0.007 0.000 0.909 235 S HN 0.743 nan 8.310 nan 0.000 0.555 236 E N 0.075 120.277 120.200 0.004 0.000 2.385 236 E HA 0.091 4.440 4.350 -0.002 0.000 0.194 236 E C -0.058 176.544 176.600 0.004 0.000 1.013 236 E CA 0.230 56.632 56.400 0.004 0.000 0.866 236 E CB 0.165 29.867 29.700 0.003 0.000 0.832 236 E HN 0.246 nan 8.360 nan 0.000 0.500 237 S N 2.547 118.249 115.700 0.004 0.000 2.078 237 S HA 0.302 4.771 4.470 -0.002 0.000 0.168 237 S C -2.461 172.142 174.600 0.006 0.000 1.542 237 S CA -1.068 57.135 58.200 0.005 0.000 1.223 237 S CB 0.888 64.091 63.200 0.005 0.000 1.152 237 S HN 0.100 nan 8.310 nan 0.000 0.452 238 P HA 0.142 nan 4.420 nan 0.000 0.266 238 P C -0.691 176.613 177.300 0.008 0.000 1.195 238 P CA -0.168 62.936 63.100 0.007 0.000 0.768 238 P CB 0.531 32.235 31.700 0.006 0.000 0.838 239 V N 1.017 120.937 119.914 0.009 0.000 2.686 239 V HA 0.569 4.688 4.120 -0.002 0.000 0.306 239 V C -2.746 173.355 176.094 0.011 0.000 1.065 239 V CA -2.953 59.354 62.300 0.011 0.000 0.894 239 V CB 1.563 33.395 31.823 0.014 0.000 1.004 239 V HN 0.287 nan 8.190 nan 0.000 0.424 240 P HA 0.263 nan 4.420 nan 0.000 0.265 240 P C 1.299 178.605 177.300 0.009 0.000 1.193 240 P CA -0.051 63.053 63.100 0.007 0.000 0.765 240 P CB 0.717 32.421 31.700 0.007 0.000 0.823 241 L N 2.182 123.407 121.223 0.002 0.000 2.113 241 L HA -0.288 4.051 4.340 -0.002 0.000 0.221 241 L C 2.116 178.993 176.870 0.012 0.000 1.084 241 L CA 2.242 57.083 54.840 0.002 0.000 0.787 241 L CB -0.959 41.090 42.059 -0.017 0.000 0.893 241 L HN 0.621 nan 8.230 nan 0.000 0.440 242 G N -1.503 107.304 108.800 0.011 0.000 3.042 242 G HA2 0.032 3.991 3.960 -0.002 0.000 0.212 242 G HA3 0.032 3.991 3.960 -0.002 0.000 0.212 242 G C 0.531 175.454 174.900 0.038 0.000 1.166 242 G CA 0.417 45.532 45.100 0.026 0.000 0.767 242 G HN 0.425 nan 8.290 nan 0.000 0.546 243 S N 1.667 117.386 115.700 0.031 0.000 2.580 243 S HA 0.477 4.946 4.470 -0.002 0.000 0.274 243 S C -2.202 172.423 174.600 0.041 0.000 1.329 243 S CA -1.334 56.886 58.200 0.033 0.000 1.036 243 S CB 1.301 64.516 63.200 0.025 0.000 0.919 243 S HN 0.107 nan 8.310 nan 0.000 0.515 244 P HA 0.011 nan 4.420 nan 0.000 0.259 244 P C 0.456 177.779 177.300 0.039 0.000 1.163 244 P CA -0.037 63.090 63.100 0.045 0.000 0.760 244 P CB 0.545 32.270 31.700 0.042 0.000 0.762 245 R N 3.520 124.045 120.500 0.041 0.000 2.080 245 R HA -0.014 4.325 4.340 -0.002 0.000 0.236 245 R C 1.327 177.642 176.300 0.026 0.000 1.137 245 R CA 2.406 58.526 56.100 0.033 0.000 0.943 245 R CB -0.731 29.588 30.300 0.032 0.000 0.846 245 R HN 0.768 nan 8.270 nan 0.000 0.431 246 G N -2.334 106.482 108.800 0.027 0.000 2.725 246 G HA2 0.239 4.198 3.960 -0.002 0.000 0.098 246 G HA3 0.239 4.198 3.960 -0.002 0.000 0.098 246 G C -2.429 172.488 174.900 0.029 0.000 1.188 246 G CA -0.591 44.523 45.100 0.024 0.000 1.237 246 G HN 0.173 nan 8.290 nan 0.000 0.596 247 P HA 0.515 nan 4.420 nan 0.000 0.271 247 P C -0.460 176.865 177.300 0.041 0.000 1.226 247 P CA -0.462 62.659 63.100 0.035 0.000 0.765 247 P CB 0.712 32.431 31.700 0.033 0.000 0.835 248 L N 6.784 128.039 121.223 0.053 0.000 2.559 248 L HA 0.096 4.436 4.340 -0.002 0.000 0.282 248 L C -1.702 175.215 176.870 0.080 0.000 1.232 248 L CA -0.745 54.136 54.840 0.068 0.000 0.885 248 L CB -1.116 40.991 42.059 0.079 0.000 1.131 248 L HN 0.374 nan 8.230 nan 0.000 0.498 249 P HA 0.073 nan 4.420 nan 0.000 0.267 249 P C -0.990 176.432 177.300 0.203 0.000 1.200 249 P CA -0.111 63.048 63.100 0.097 0.000 0.772 249 P CB 0.681 32.377 31.700 -0.008 0.000 0.855 250 V N 4.685 124.739 119.914 0.234 0.000 2.495 250 V HA 0.476 4.595 4.120 -0.002 0.000 0.298 250 V C -1.052 175.208 176.094 0.278 0.000 1.031 250 V CA -1.079 61.360 62.300 0.232 0.000 0.871 250 V CB 0.804 32.715 31.823 0.145 0.000 0.988 250 V HN 0.319 nan 8.190 nan 0.000 0.432 251 F N 7.348 127.357 119.950 0.100 0.000 2.471 251 F HA 0.515 5.040 4.527 -0.002 0.000 0.365 251 F C 0.271 176.046 175.800 -0.042 0.000 1.095 251 F CA -0.254 57.728 58.000 -0.030 0.000 1.174 251 F CB 0.018 38.993 39.000 -0.040 0.000 1.105 251 F HN 0.602 nan 8.300 nan 0.000 0.535 252 C N 7.323 126.395 119.300 -0.381 0.000 2.303 252 C HA 0.506 4.965 4.460 -0.002 0.000 0.326 252 C C 0.074 174.886 174.990 -0.295 0.000 1.285 252 C CA -1.087 57.815 59.018 -0.194 0.000 1.675 252 C CB 0.516 28.168 27.740 -0.146 0.000 2.289 252 C HN 0.876 nan 8.230 nan 0.000 0.512 253 R N 2.455 122.943 120.500 -0.019 0.000 2.543 253 R HA 0.676 5.015 4.340 -0.002 0.000 0.277 253 R C 0.056 176.329 176.300 -0.046 0.000 1.074 253 R CA 0.099 56.217 56.100 0.030 0.000 1.076 253 R CB 0.484 30.858 30.300 0.123 0.000 0.993 253 R HN 0.953 nan 8.270 nan 0.000 0.459 254 G N 1.105 109.871 108.800 -0.057 0.000 2.466 254 G HA2 0.333 4.292 3.960 -0.002 0.000 0.291 254 G HA3 0.333 4.292 3.960 -0.002 0.000 0.291 254 G C -1.903 172.946 174.900 -0.085 0.000 1.460 254 G CA -0.966 44.096 45.100 -0.063 0.000 0.791 254 G HN 0.779 nan 8.290 nan 0.000 0.505 255 E N -0.622 119.515 120.200 -0.105 0.000 2.356 255 E HA 0.729 5.078 4.350 -0.002 0.000 0.275 255 E C -1.136 175.311 176.600 -0.254 0.000 0.904 255 E CA -1.186 55.075 56.400 -0.232 0.000 0.757 255 E CB 3.008 32.541 29.700 -0.278 0.000 1.232 255 E HN 0.484 nan 8.360 nan 0.000 0.442 256 R N 2.633 122.902 120.500 -0.385 0.000 2.518 256 R HA 0.330 4.669 4.340 -0.002 0.000 0.296 256 R C -1.792 174.274 176.300 -0.390 0.000 1.080 256 R CA -0.613 55.330 56.100 -0.261 0.000 0.922 256 R CB 0.958 31.176 30.300 -0.137 0.000 1.184 256 R HN 0.478 nan 8.270 nan 0.000 0.445 257 F N 5.517 125.434 119.950 -0.054 0.000 2.385 257 F HA 0.435 4.961 4.527 -0.002 0.000 0.360 257 F C 0.497 176.246 175.800 -0.084 0.000 1.122 257 F CA -0.548 57.414 58.000 -0.063 0.000 1.090 257 F CB 1.252 40.225 39.000 -0.044 0.000 1.150 257 F HN 0.291 nan 8.300 nan 0.000 0.472 258 I N 4.288 124.875 120.570 0.029 0.000 2.361 258 I HA 0.173 4.342 4.170 -0.002 0.000 0.282 258 I C 0.144 176.257 176.117 -0.006 0.000 1.075 258 I CA -0.667 60.609 61.300 -0.041 0.000 1.205 258 I CB 0.620 38.512 38.000 -0.181 0.000 1.406 258 I HN 0.490 nan 8.210 nan 0.000 0.481 259 K N 4.689 125.100 120.400 0.018 0.000 2.451 259 K HA 0.052 4.371 4.320 -0.002 0.000 0.280 259 K C -0.124 176.468 176.600 -0.014 0.000 1.020 259 K CA 0.466 56.754 56.287 0.003 0.000 1.008 259 K CB 0.521 33.020 32.500 -0.002 0.000 0.917 259 K HN 0.378 nan 8.250 nan 0.000 0.478 260 E N 3.988 124.174 120.200 -0.024 0.000 2.738 260 E HA 0.131 4.480 4.350 -0.002 0.000 0.347 260 E C -0.849 175.731 176.600 -0.034 0.000 1.077 260 E CA -0.297 56.084 56.400 -0.032 0.000 0.755 260 E CB -0.004 29.662 29.700 -0.056 0.000 1.576 260 E HN 0.586 nan 8.360 nan 0.000 0.379 261 N N 1.288 119.974 118.700 -0.023 0.000 2.571 261 N HA -0.078 4.661 4.740 -0.002 0.000 0.189 261 N C 1.134 176.634 175.510 -0.017 0.000 1.154 261 N CA 1.171 54.208 53.050 -0.021 0.000 0.907 261 N CB 0.367 38.843 38.487 -0.018 0.000 0.977 261 N HN 0.594 nan 8.380 nan 0.000 0.449 262 T N -2.211 112.334 114.554 -0.016 0.000 3.065 262 T HA 0.164 4.513 4.350 -0.002 0.000 0.252 262 T C 0.834 175.531 174.700 -0.005 0.000 1.099 262 T CA -0.152 61.946 62.100 -0.004 0.000 1.063 262 T CB 0.068 68.941 68.868 0.008 0.000 0.948 262 T HN -0.019 nan 8.240 nan 0.000 0.506 263 L N 2.249 123.451 121.223 -0.034 0.000 2.367 263 L HA 0.295 4.635 4.340 -0.002 0.000 0.275 263 L C -1.410 175.452 176.870 -0.012 0.000 1.129 263 L CA -1.962 52.849 54.840 -0.050 0.000 0.839 263 L CB 1.172 43.126 42.059 -0.174 0.000 1.133 263 L HN 0.020 nan 8.230 nan 0.000 0.453 264 P HA -0.044 nan 4.420 nan 0.000 0.221 264 P C 0.235 177.549 177.300 0.023 0.000 1.150 264 P CA 0.756 63.875 63.100 0.031 0.000 0.800 264 P CB 0.159 31.894 31.700 0.059 0.000 0.787 265 T N -4.249 110.330 114.554 0.041 0.000 2.908 265 T HA 0.594 4.943 4.350 -0.002 0.000 0.290 265 T C -0.385 174.279 174.700 -0.059 0.000 1.034 265 T CA -0.615 61.474 62.100 -0.018 0.000 1.010 265 T CB 1.516 70.376 68.868 -0.013 0.000 1.068 265 T HN -0.318 nan 8.240 nan 0.000 0.481 266 T N 2.168 116.628 114.554 -0.156 0.000 2.829 266 T HA 0.459 4.808 4.350 -0.002 0.000 0.280 266 T C -0.859 173.682 174.700 -0.265 0.000 0.999 266 T CA -0.675 61.372 62.100 -0.089 0.000 0.983 266 T CB 0.559 69.401 68.868 -0.044 0.000 0.968 266 T HN 0.654 nan 8.240 nan 0.000 0.446 267 H N 2.722 121.768 119.070 -0.039 0.000 2.505 267 H HA 0.506 5.061 4.556 -0.002 0.000 0.338 267 H C -0.877 174.439 175.328 -0.019 0.000 1.057 267 H CA -0.614 55.421 56.048 -0.022 0.000 1.202 267 H CB 1.527 31.375 29.762 0.143 0.000 1.466 267 H HN 0.331 nan 8.280 nan 0.000 0.499 268 I N 2.139 122.707 120.570 -0.003 0.000 2.509 268 I HA 0.465 4.634 4.170 -0.002 0.000 0.293 268 I C -0.178 175.986 176.117 0.078 0.000 1.020 268 I CA -0.515 60.793 61.300 0.015 0.000 1.088 268 I CB 2.062 40.052 38.000 -0.016 0.000 1.267 268 I HN 0.607 nan 8.210 nan 0.000 0.430 269 A N 7.040 129.898 122.820 0.064 0.000 2.343 269 A HA 0.905 5.224 4.320 -0.002 0.000 0.308 269 A C -0.834 176.853 177.584 0.172 0.000 1.092 269 A CA -0.402 51.708 52.037 0.122 0.000 0.751 269 A CB 0.722 19.575 19.000 -0.245 0.000 1.203 269 A HN 0.647 nan 8.150 nan 0.000 0.452 270 I N 1.967 122.733 120.570 0.327 0.000 2.436 270 I HA 0.654 4.823 4.170 -0.002 0.000 0.289 270 I C 0.283 176.667 176.117 0.444 0.000 1.010 270 I CA -0.250 61.239 61.300 0.316 0.000 1.098 270 I CB 2.027 40.193 38.000 0.277 0.000 1.266 270 I HN 0.777 nan 8.210 nan 0.000 0.434 271 A N 6.617 129.679 122.820 0.403 0.000 2.515 271 A HA 0.975 5.294 4.320 -0.002 0.000 0.296 271 A C -1.518 176.295 177.584 0.382 0.000 1.094 271 A CA -0.459 51.837 52.037 0.431 0.000 0.718 271 A CB 1.746 21.077 19.000 0.551 0.000 1.307 271 A HN 0.546 nan 8.150 nan 0.000 0.408 272 L N -0.013 121.340 121.223 0.218 0.000 2.376 272 L HA 0.494 4.833 4.340 -0.002 0.000 0.258 272 L C 0.125 176.772 176.870 -0.372 0.000 1.013 272 L CA -0.503 54.206 54.840 -0.220 0.000 0.822 272 L CB 2.021 43.906 42.059 -0.290 0.000 1.388 272 L HN 0.906 nan 8.230 nan 0.000 0.413 273 E N 0.187 119.735 120.200 -1.086 0.000 2.558 273 E HA 0.253 4.602 4.350 -0.002 0.000 0.255 273 E C 0.226 176.714 176.600 -0.187 0.000 0.968 273 E CA 0.642 56.719 56.400 -0.538 0.000 0.939 273 E CB 0.659 30.017 29.700 -0.570 0.000 0.921 273 E HN 0.662 nan 8.360 nan 0.000 0.477 274 G N 3.210 112.055 108.800 0.074 0.000 3.182 274 G HA2 0.369 4.328 3.960 -0.002 0.000 0.167 274 G HA3 0.369 4.328 3.960 -0.002 0.000 0.167 274 G C -0.738 174.257 174.900 0.157 0.000 1.537 274 G CA -0.276 44.921 45.100 0.161 0.000 1.046 274 G HN 0.519 nan 8.290 nan 0.000 0.580 275 V N -0.008 120.014 119.914 0.180 0.000 2.789 275 V HA 0.590 4.709 4.120 -0.002 0.000 0.311 275 V C 0.158 176.301 176.094 0.082 0.000 1.073 275 V CA -0.349 62.050 62.300 0.164 0.000 0.921 275 V CB 2.082 34.028 31.823 0.205 0.000 1.009 275 V HN 1.048 nan 8.190 nan 0.000 0.426 276 S N 3.182 118.927 115.700 0.074 0.000 2.669 276 S HA 0.292 4.761 4.470 -0.002 0.000 0.270 276 S C 0.580 175.137 174.600 -0.071 0.000 1.225 276 S CA -0.257 57.929 58.200 -0.023 0.000 0.991 276 S CB 0.690 63.934 63.200 0.073 0.000 0.987 276 S HN 0.739 nan 8.310 nan 0.000 0.552 277 W N 0.780 122.033 121.300 -0.078 0.000 2.350 277 W HA -0.092 4.567 4.660 -0.001 0.000 0.289 277 W C 2.605 178.882 176.519 -0.403 0.000 1.215 277 W CA 1.081 58.202 57.345 -0.372 0.000 1.236 277 W CB -0.338 28.971 29.460 -0.251 0.000 1.130 277 W HN 0.875 nan 8.180 nan 0.000 0.541 278 S N -0.814 114.924 115.700 0.064 0.000 2.540 278 S HA 0.488 4.957 4.470 -0.002 0.000 0.218 278 S C 0.889 175.518 174.600 0.050 0.000 0.977 278 S CA -0.121 58.098 58.200 0.033 0.000 0.918 278 S CB -0.482 62.756 63.200 0.064 0.000 0.806 278 S HN 0.103 nan 8.310 nan 0.000 0.496 279 A N 3.052 125.914 122.820 0.070 0.000 2.561 279 A HA 0.383 4.702 4.320 -0.002 0.000 0.234 279 A C -1.032 176.624 177.584 0.120 0.000 1.055 279 A CA -0.890 51.210 52.037 0.105 0.000 0.756 279 A CB -0.136 18.951 19.000 0.144 0.000 0.986 279 A HN 0.312 nan 8.150 nan 0.000 0.505 280 P HA -0.079 nan 4.420 nan 0.000 0.221 280 P C 0.356 177.747 177.300 0.152 0.000 1.150 280 P CA 1.377 64.550 63.100 0.122 0.000 0.800 280 P CB 0.103 31.851 31.700 0.081 0.000 0.787 281 D N -2.347 118.141 120.400 0.148 0.000 2.342 281 D HA -0.080 4.559 4.640 -0.002 0.000 0.221 281 D C 1.513 177.844 176.300 0.051 0.000 1.101 281 D CA -0.530 53.554 54.000 0.141 0.000 0.837 281 D CB -1.087 39.871 40.800 0.264 0.000 0.938 281 D HN 0.137 nan 8.370 nan 0.000 0.508 282 Y N 1.422 121.668 120.300 -0.091 0.000 2.040 282 Y HA -0.297 4.253 4.550 -0.002 0.000 0.275 282 Y C 1.403 177.086 175.900 -0.362 0.000 1.171 282 Y CA 1.893 59.829 58.100 -0.273 0.000 1.123 282 Y CB -0.540 37.651 38.460 -0.450 0.000 0.963 282 Y HN -0.098 nan 8.280 nan 0.000 0.493 283 F N -1.185 118.690 119.950 -0.125 0.000 2.234 283 F HA -0.144 4.382 4.527 -0.002 0.000 0.299 283 F C 2.382 177.999 175.800 -0.305 0.000 1.087 283 F CA 1.217 59.077 58.000 -0.234 0.000 1.340 283 F CB -1.021 37.953 39.000 -0.043 0.000 1.031 283 F HN -0.106 nan 8.300 nan 0.000 0.500 284 V N -0.143 119.676 119.914 -0.157 0.000 2.515 284 V HA -0.257 3.862 4.120 -0.002 0.000 0.250 284 V C 2.514 178.155 176.094 -0.754 0.000 1.058 284 V CA 1.610 63.707 62.300 -0.338 0.000 1.064 284 V CB -1.206 30.451 31.823 -0.277 0.000 0.675 284 V HN 0.357 nan 8.190 nan 0.000 0.461 285 A N -0.258 121.996 122.820 -0.943 0.000 1.897 285 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 285 A C 2.188 179.466 177.584 -0.510 0.000 1.181 285 A CA 1.380 52.674 52.037 -1.239 0.000 0.620 285 A CB -0.403 18.167 19.000 -0.716 0.000 0.821 285 A HN 0.479 nan 8.150 nan 0.000 0.443 286 L N -0.800 120.168 121.223 -0.425 0.000 2.093 286 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 286 L C 3.068 179.848 176.870 -0.150 0.000 1.085 286 L CA 1.017 55.705 54.840 -0.254 0.000 0.755 286 L CB -0.578 41.294 42.059 -0.311 0.000 0.904 286 L HN 0.448 nan 8.230 nan 0.000 0.435 287 A N -0.364 122.352 122.820 -0.174 0.000 1.972 287 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 287 A C 2.314 179.852 177.584 -0.077 0.000 1.169 287 A CA 2.180 54.152 52.037 -0.107 0.000 0.635 287 A CB -0.726 18.208 19.000 -0.110 0.000 0.810 287 A HN 0.387 nan 8.150 nan 0.000 0.446 288 T N -0.641 113.831 114.554 -0.137 0.000 2.904 288 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 288 T C 2.014 176.837 174.700 0.205 0.000 1.059 288 T CA 1.286 63.388 62.100 0.003 0.000 1.137 288 T CB -0.156 68.618 68.868 -0.156 0.000 0.879 288 T HN 0.653 nan 8.240 nan 0.000 0.467 289 Q N 0.871 120.778 119.800 0.177 0.000 2.084 289 Q HA -0.072 4.267 4.340 -0.002 0.000 0.202 289 Q C 2.456 178.465 176.000 0.014 0.000 0.978 289 Q CA 1.441 57.250 55.803 0.010 0.000 0.844 289 Q CB -0.262 28.372 28.738 -0.173 0.000 0.898 289 Q HN 0.535 nan 8.270 nan 0.000 0.426 290 A N 0.582 123.411 122.820 0.016 0.000 2.015 290 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 290 A C 1.931 179.551 177.584 0.059 0.000 1.163 290 A CA 0.844 52.898 52.037 0.028 0.000 0.646 290 A CB -0.456 18.549 19.000 0.008 0.000 0.806 290 A HN 0.476 nan 8.150 nan 0.000 0.448 291 I N -0.606 120.008 120.570 0.073 0.000 2.439 291 I HA -0.167 4.002 4.170 -0.002 0.000 0.251 291 I C 2.098 178.289 176.117 0.123 0.000 1.139 291 I CA 0.779 62.132 61.300 0.089 0.000 1.438 291 I CB 0.068 38.121 38.000 0.090 0.000 1.085 291 I HN 0.171 nan 8.210 nan 0.000 0.427 292 V N 0.223 120.231 119.914 0.157 0.000 2.446 292 V HA 0.143 4.262 4.120 -0.002 0.000 0.244 292 V C 1.492 177.700 176.094 0.189 0.000 1.039 292 V CA 1.017 63.423 62.300 0.177 0.000 1.045 292 V CB -1.196 30.769 31.823 0.238 0.000 0.681 292 V HN 0.637 nan 8.190 nan 0.000 0.459 293 G N 1.135 110.031 108.800 0.160 0.000 2.601 293 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.261 293 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.261 293 G C -0.341 174.734 174.900 0.291 0.000 1.289 293 G CA 0.228 45.435 45.100 0.178 0.000 0.920 293 G HN 0.497 nan 8.290 nan 0.000 0.571 294 N N -1.236 117.596 118.700 0.219 0.000 2.545 294 N HA 0.727 5.466 4.740 -0.002 0.000 0.289 294 N C -1.190 174.276 175.510 -0.074 0.000 1.279 294 N CA -0.073 53.056 53.050 0.132 0.000 0.824 294 N CB 2.086 40.622 38.487 0.080 0.000 1.395 294 N HN 0.952 nan 8.380 nan 0.000 0.526 295 W N 0.307 121.215 121.300 -0.653 0.000 3.479 295 W HA 0.331 4.990 4.660 -0.002 0.000 0.304 295 W C -2.146 174.105 176.519 -0.447 0.000 1.243 295 W CA -0.427 56.526 57.345 -0.654 0.000 1.202 295 W CB 1.256 30.049 29.460 -1.111 0.000 1.346 295 W HN 0.298 nan 8.180 nan 0.000 0.539 296 D N 4.720 124.422 120.400 -1.163 0.000 2.863 296 D HA 0.207 4.846 4.640 -0.002 0.000 0.245 296 D C 0.818 176.119 176.300 -1.665 0.000 1.211 296 D CA -0.458 52.870 54.000 -1.119 0.000 0.888 296 D CB 2.189 42.669 40.800 -0.533 0.000 1.483 296 D HN 0.727 nan 8.370 nan 0.000 0.533 297 R N 2.682 122.222 120.500 -1.600 0.000 2.154 297 R HA -0.214 4.125 4.340 -0.002 0.000 0.248 297 R C 1.463 177.482 176.300 -0.468 0.000 1.155 297 R CA 2.258 57.760 56.100 -0.997 0.000 0.979 297 R CB 0.092 30.156 30.300 -0.393 0.000 0.869 297 R HN 0.456 nan 8.270 nan 0.000 0.452 298 A N 0.057 122.642 122.820 -0.393 0.000 1.924 298 A HA 0.068 4.387 4.320 -0.002 0.000 0.211 298 A C 1.838 179.297 177.584 -0.208 0.000 1.198 298 A CA 0.357 52.262 52.037 -0.221 0.000 0.657 298 A CB 0.151 19.056 19.000 -0.157 0.000 0.852 298 A HN 0.215 nan 8.150 nan 0.000 0.454 299 I N -0.982 119.426 120.570 -0.270 0.000 2.852 299 I HA 0.202 4.371 4.170 -0.002 0.000 0.264 299 I C 1.599 177.602 176.117 -0.190 0.000 1.179 299 I CA 1.284 62.464 61.300 -0.199 0.000 1.480 299 I CB -1.810 36.083 38.000 -0.179 0.000 1.111 299 I HN 0.485 nan 8.210 nan 0.000 0.441 300 G N 1.543 110.152 108.800 -0.318 0.000 2.466 300 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 300 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 300 G C 0.652 175.494 174.900 -0.097 0.000 1.237 300 G CA 0.459 45.473 45.100 -0.144 0.000 0.954 300 G HN 0.272 nan 8.290 nan 0.000 0.580 301 T N -2.301 112.294 114.554 0.069 0.000 3.022 301 T HA 0.479 4.828 4.350 -0.002 0.000 0.250 301 T C 2.394 177.115 174.700 0.036 0.000 1.060 301 T CA 1.708 63.862 62.100 0.090 0.000 1.013 301 T CB 0.505 69.467 68.868 0.157 0.000 0.982 301 T HN 2.831 nan 8.240 nan 0.000 0.508 302 G N 0.718 109.526 108.800 0.014 0.000 2.143 302 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.249 302 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.249 302 G C 0.108 175.023 174.900 0.025 0.000 0.981 302 G CA 0.260 45.365 45.100 0.009 0.000 0.665 302 G HN 0.793 nan 8.290 nan 0.000 0.528 303 T N -0.831 113.746 114.554 0.039 0.000 2.907 303 T HA 0.498 4.847 4.350 -0.002 0.000 0.292 303 T C 1.005 175.729 174.700 0.040 0.000 1.043 303 T CA 0.145 62.270 62.100 0.041 0.000 1.003 303 T CB 1.739 70.640 68.868 0.055 0.000 1.084 303 T HN 0.153 nan 8.240 nan 0.000 0.483 304 N N 1.023 119.743 118.700 0.034 0.000 2.188 304 N HA -0.049 4.690 4.740 -0.002 0.000 0.184 304 N C -0.012 175.521 175.510 0.037 0.000 1.018 304 N CA 0.756 53.824 53.050 0.031 0.000 0.858 304 N CB 0.309 38.811 38.487 0.025 0.000 0.989 304 N HN 0.391 nan 8.380 nan 0.000 0.426 305 S N 1.006 116.731 115.700 0.041 0.000 2.707 305 S HA 0.448 4.917 4.470 -0.002 0.000 0.312 305 S C -2.651 171.981 174.600 0.054 0.000 1.116 305 S CA -1.138 57.088 58.200 0.043 0.000 1.078 305 S CB 1.891 65.111 63.200 0.034 0.000 0.997 305 S HN 0.159 nan 8.310 nan 0.000 0.477 306 P HA 0.219 nan 4.420 nan 0.000 0.271 306 P C 0.004 177.337 177.300 0.055 0.000 1.218 306 P CA -0.410 62.736 63.100 0.077 0.000 0.780 306 P CB 0.474 32.226 31.700 0.087 0.000 0.901 307 S N 2.680 118.418 115.700 0.063 0.000 2.624 307 S HA 0.239 4.708 4.470 -0.002 0.000 0.263 307 S C -1.686 172.919 174.600 0.008 0.000 1.287 307 S CA -0.868 57.357 58.200 0.043 0.000 0.990 307 S CB -0.087 63.150 63.200 0.061 0.000 0.950 307 S HN 0.227 nan 8.310 nan 0.000 0.561 308 P HA -0.052 nan 4.420 nan 0.000 0.219 308 P C 1.529 178.785 177.300 -0.074 0.000 1.146 308 P CA 0.381 63.461 63.100 -0.034 0.000 0.808 308 P CB -0.035 31.648 31.700 -0.027 0.000 0.779 309 L N -0.071 121.103 121.223 -0.082 0.000 2.005 309 L HA -0.028 4.311 4.340 -0.002 0.000 0.207 309 L C 2.215 178.982 176.870 -0.172 0.000 1.072 309 L CA 2.123 56.870 54.840 -0.154 0.000 0.744 309 L CB -1.606 40.329 42.059 -0.207 0.000 0.895 309 L HN -0.112 nan 8.230 nan 0.000 0.433 310 A N -0.889 121.879 122.820 -0.086 0.000 1.940 310 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 310 A C 2.280 179.659 177.584 -0.341 0.000 1.176 310 A CA 2.048 53.927 52.037 -0.263 0.000 0.631 310 A CB -1.166 17.829 19.000 -0.009 0.000 0.814 310 A HN 0.346 nan 8.150 nan 0.000 0.446 311 V N -0.293 119.534 119.914 -0.146 0.000 2.295 311 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 311 V C 3.063 179.071 176.094 -0.144 0.000 1.049 311 V CA 1.941 64.184 62.300 -0.095 0.000 1.024 311 V CB -1.166 30.631 31.823 -0.043 0.000 0.648 311 V HN 0.624 nan 8.190 nan 0.000 0.447 312 A N 0.001 122.719 122.820 -0.170 0.000 1.902 312 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 312 A C 2.436 179.875 177.584 -0.242 0.000 1.181 312 A CA 2.085 54.022 52.037 -0.167 0.000 0.623 312 A CB -0.867 18.039 19.000 -0.157 0.000 0.818 312 A HN 0.580 nan 8.150 nan 0.000 0.443 313 A N 0.235 122.800 122.820 -0.424 0.000 1.940 313 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 313 A C 2.450 179.723 177.584 -0.518 0.000 1.176 313 A CA 2.465 54.112 52.037 -0.650 0.000 0.631 313 A CB -0.844 17.378 19.000 -1.296 0.000 0.814 313 A HN 1.078 nan 8.150 nan 0.000 0.446 314 S N -1.091 114.396 115.700 -0.355 0.000 2.501 314 S HA 0.083 4.552 4.470 -0.002 0.000 0.220 314 S C 0.890 175.529 174.600 0.066 0.000 0.997 314 S CA -0.109 58.146 58.200 0.092 0.000 0.919 314 S CB -0.215 63.148 63.200 0.271 0.000 0.778 314 S HN 0.658 nan 8.310 nan 0.000 0.523 315 Q N 2.349 122.139 119.800 -0.016 0.000 2.382 315 Q HA 0.199 4.538 4.340 -0.002 0.000 0.229 315 Q C -0.148 175.863 176.000 0.018 0.000 1.006 315 Q CA -0.188 55.617 55.803 0.004 0.000 0.916 315 Q CB 0.183 28.909 28.738 -0.021 0.000 1.235 315 Q HN 0.675 nan 8.270 nan 0.000 0.512 316 N N 0.153 118.867 118.700 0.022 0.000 2.691 316 N HA -0.310 4.429 4.740 -0.002 0.000 0.277 316 N C 0.433 175.970 175.510 0.045 0.000 1.029 316 N CA 0.695 53.761 53.050 0.026 0.000 0.798 316 N CB -1.520 36.974 38.487 0.013 0.000 0.922 316 N HN 1.043 nan 8.380 nan 0.000 0.562 317 G N -0.731 108.106 108.800 0.061 0.000 2.241 317 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.244 317 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.244 317 G C 0.070 175.058 174.900 0.146 0.000 0.998 317 G CA 1.104 46.253 45.100 0.081 0.000 0.621 317 G HN 2.471 nan 8.290 nan 0.000 0.519 318 S N -2.465 113.327 115.700 0.154 0.000 3.054 318 S HA -0.041 4.428 4.470 -0.002 0.000 0.850 318 S C 0.333 175.040 174.600 0.179 0.000 0.982 318 S CA 0.465 58.790 58.200 0.210 0.000 1.324 318 S CB -1.073 62.341 63.200 0.357 0.000 0.940 318 S HN 1.339 nan 8.310 nan 0.000 0.242 319 L N 1.223 122.418 121.223 -0.046 0.000 2.616 319 L HA 0.693 5.032 4.340 -0.002 0.000 0.229 319 L C 1.114 177.558 176.870 -0.710 0.000 1.110 319 L CA 0.680 55.395 54.840 -0.208 0.000 0.884 319 L CB -0.051 41.902 42.059 -0.176 0.000 1.115 319 L HN 1.147 nan 8.230 nan 0.000 0.481 320 A N -0.911 121.458 122.820 -0.753 0.000 2.511 320 A HA 0.429 4.748 4.320 -0.002 0.000 0.293 320 A C -0.516 177.045 177.584 -0.039 0.000 1.098 320 A CA -0.514 51.113 52.037 -0.683 0.000 0.643 320 A CB 0.570 19.474 19.000 -0.160 0.000 1.302 320 A HN -0.099 nan 8.150 nan 0.000 0.446 321 N N -0.077 118.656 118.700 0.054 0.000 2.409 321 N HA 0.193 4.932 4.740 -0.002 0.000 0.174 321 N C 0.217 175.679 175.510 -0.081 0.000 1.037 321 N CA 1.379 54.456 53.050 0.046 0.000 0.898 321 N CB 0.369 38.868 38.487 0.020 0.000 1.010 321 N HN 1.147 nan 8.380 nan 0.000 0.445 322 S N -1.171 114.559 115.700 0.050 0.000 2.633 322 S HA 0.473 4.942 4.470 -0.002 0.000 0.271 322 S C -1.856 172.842 174.600 0.164 0.000 1.112 322 S CA -1.065 57.150 58.200 0.025 0.000 0.828 322 S CB 0.681 63.810 63.200 -0.117 0.000 1.086 322 S HN 0.185 nan 8.310 nan 0.000 0.461 323 Y N -0.434 120.003 120.300 0.228 0.000 2.562 323 Y HA 0.870 5.419 4.550 -0.002 0.000 0.345 323 Y C -0.892 175.117 175.900 0.182 0.000 1.045 323 Y CA -1.488 56.691 58.100 0.131 0.000 1.028 323 Y CB 1.611 40.121 38.460 0.082 0.000 1.297 323 Y HN 1.020 nan 8.280 nan 0.000 0.463 324 M N 3.053 122.936 119.600 0.472 0.000 2.224 324 M HA 0.545 5.024 4.480 -0.002 0.000 0.281 324 M C -1.625 174.920 176.300 0.408 0.000 1.025 324 M CA -0.347 55.205 55.300 0.419 0.000 0.954 324 M CB 1.952 34.807 32.600 0.425 0.000 1.639 324 M HN 0.851 nan 8.290 nan 0.000 0.461 325 S N 4.412 120.263 115.700 0.251 0.000 2.565 325 S HA 0.698 5.167 4.470 -0.002 0.000 0.274 325 S C -0.860 173.749 174.600 0.015 0.000 1.309 325 S CA -0.349 57.855 58.200 0.007 0.000 1.043 325 S CB 0.437 63.573 63.200 -0.107 0.000 0.939 325 S HN 0.512 nan 8.310 nan 0.000 0.504 326 F N -0.655 119.184 119.950 -0.185 0.000 2.613 326 F HA 0.829 5.355 4.527 -0.002 0.000 0.310 326 F C -0.519 175.100 175.800 -0.301 0.000 1.085 326 F CA -1.022 56.879 58.000 -0.165 0.000 0.945 326 F CB 1.499 40.484 39.000 -0.025 0.000 1.298 326 F HN 0.404 nan 8.300 nan 0.000 0.455 327 S N 1.027 116.750 115.700 0.039 0.000 2.736 327 S HA 0.667 5.136 4.470 -0.002 0.000 0.285 327 S C -1.436 173.208 174.600 0.074 0.000 1.163 327 S CA -0.275 57.936 58.200 0.019 0.000 1.025 327 S CB 1.190 64.349 63.200 -0.068 0.000 1.030 327 S HN 0.865 nan 8.310 nan 0.000 0.486 328 T N 3.674 118.294 114.554 0.110 0.000 2.823 328 T HA 0.640 4.989 4.350 -0.002 0.000 0.279 328 T C -0.541 173.950 174.700 -0.348 0.000 0.998 328 T CA -0.484 61.544 62.100 -0.119 0.000 0.994 328 T CB 1.646 70.487 68.868 -0.044 0.000 0.960 328 T HN 0.465 nan 8.240 nan 0.000 0.448 329 S N 1.347 116.592 115.700 -0.759 0.000 2.566 329 S HA 0.804 5.273 4.470 -0.002 0.000 0.298 329 S C -1.499 172.265 174.600 -1.392 0.000 1.083 329 S CA -0.626 56.937 58.200 -1.061 0.000 0.978 329 S CB 0.868 63.213 63.200 -1.424 0.000 1.073 329 S HN 0.576 nan 8.310 nan 0.000 0.491 330 Y N -0.436 119.565 120.300 -0.499 0.000 2.638 330 Y HA 0.574 5.123 4.550 -0.002 0.000 0.339 330 Y C 1.036 176.947 175.900 0.019 0.000 1.084 330 Y CA -0.949 57.093 58.100 -0.097 0.000 1.068 330 Y CB 0.773 39.254 38.460 0.035 0.000 1.294 330 Y HN 0.685 nan 8.280 nan 0.000 0.480 331 A N 0.139 123.263 122.820 0.508 0.000 1.940 331 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 331 A C 0.931 178.654 177.584 0.232 0.000 1.176 331 A CA 2.442 54.722 52.037 0.406 0.000 0.631 331 A CB -0.687 18.492 19.000 0.299 0.000 0.814 331 A HN 0.798 nan 8.150 nan 0.000 0.446 332 D N -2.788 117.733 120.400 0.200 0.000 2.469 332 D HA 0.397 5.036 4.640 -0.002 0.000 0.215 332 D C 0.256 176.652 176.300 0.160 0.000 1.154 332 D CA 0.539 54.627 54.000 0.146 0.000 0.832 332 D CB 0.186 41.049 40.800 0.105 0.000 1.008 332 D HN 0.181 nan 8.370 nan 0.000 0.506 333 S N -1.740 114.086 115.700 0.210 0.000 2.655 333 S HA 0.748 5.217 4.470 -0.002 0.000 0.266 333 S C -1.431 173.338 174.600 0.280 0.000 1.149 333 S CA -0.290 58.069 58.200 0.266 0.000 0.818 333 S CB 1.238 64.635 63.200 0.328 0.000 1.130 333 S HN 0.447 nan 8.310 nan 0.000 0.476 334 G N 0.619 109.614 108.800 0.324 0.000 2.703 334 G HA2 0.606 4.565 3.960 -0.002 0.000 0.294 334 G HA3 0.606 4.565 3.960 -0.002 0.000 0.294 334 G C -2.322 172.781 174.900 0.338 0.000 1.451 334 G CA -0.591 44.650 45.100 0.236 0.000 0.869 334 G HN 0.714 nan 8.290 nan 0.000 0.516 335 L N 0.142 121.564 121.223 0.331 0.000 2.362 335 L HA 0.701 5.040 4.340 -0.002 0.000 0.275 335 L C -1.242 175.898 176.870 0.449 0.000 0.998 335 L CA -0.679 54.416 54.840 0.425 0.000 0.820 335 L CB 2.643 44.978 42.059 0.460 0.000 1.270 335 L HN 0.675 nan 8.230 nan 0.000 0.415 336 W N 3.273 124.639 121.300 0.110 0.000 2.839 336 W HA 0.701 5.360 4.660 -0.002 0.000 0.334 336 W C -0.149 176.121 176.519 -0.416 0.000 1.064 336 W CA -0.009 57.248 57.345 -0.146 0.000 1.236 336 W CB 2.052 31.481 29.460 -0.051 0.000 1.405 336 W HN 0.618 nan 8.180 nan 0.000 0.478 337 G N 3.257 111.309 108.800 -1.246 0.000 2.393 337 G HA2 0.431 4.390 3.960 -0.002 0.000 0.264 337 G HA3 0.431 4.390 3.960 -0.002 0.000 0.264 337 G C -2.077 172.258 174.900 -0.941 0.000 1.221 337 G CA -0.964 43.614 45.100 -0.869 0.000 0.912 337 G HN 0.514 nan 8.290 nan 0.000 0.483 338 M N -0.015 119.552 119.600 -0.055 0.000 2.464 338 M HA 0.775 5.254 4.480 -0.002 0.000 0.308 338 M C -2.052 174.628 176.300 0.633 0.000 1.127 338 M CA -1.077 54.373 55.300 0.251 0.000 0.913 338 M CB 2.046 34.719 32.600 0.122 0.000 1.689 338 M HN 0.685 nan 8.290 nan 0.000 0.445 339 Y N 5.268 125.870 120.300 0.503 0.000 2.341 339 Y HA 0.796 5.345 4.550 -0.002 0.000 0.338 339 Y C -1.727 174.336 175.900 0.271 0.000 0.965 339 Y CA -1.325 57.007 58.100 0.388 0.000 1.108 339 Y CB 0.961 39.715 38.460 0.489 0.000 1.180 339 Y HN 0.688 nan 8.280 nan 0.000 0.458 340 I N 6.663 127.027 120.570 -0.344 0.000 2.509 340 I HA 0.537 4.706 4.170 -0.002 0.000 0.293 340 I C -1.127 174.674 176.117 -0.527 0.000 1.020 340 I CA -1.234 59.882 61.300 -0.307 0.000 1.088 340 I CB 2.027 39.955 38.000 -0.120 0.000 1.267 340 I HN 0.294 nan 8.210 nan 0.000 0.430 341 V N 3.960 123.639 119.914 -0.391 0.000 2.487 341 V HA 0.574 4.693 4.120 -0.002 0.000 0.298 341 V C 0.092 176.059 176.094 -0.211 0.000 1.028 341 V CA -0.384 61.671 62.300 -0.409 0.000 0.860 341 V CB 1.878 33.500 31.823 -0.335 0.000 0.991 341 V HN 0.928 nan 8.190 nan 0.000 0.427 342 T N -0.208 114.234 114.554 -0.186 0.000 2.916 342 T HA 0.471 4.820 4.350 -0.002 0.000 0.292 342 T C -0.777 173.979 174.700 0.093 0.000 1.064 342 T CA -0.754 61.352 62.100 0.010 0.000 1.011 342 T CB 2.106 70.986 68.868 0.021 0.000 1.152 342 T HN 0.557 nan 8.240 nan 0.000 0.510 343 D N 0.727 121.330 120.400 0.338 0.000 2.325 343 D HA 0.184 4.823 4.640 -0.002 0.000 0.251 343 D C 0.987 177.293 176.300 0.009 0.000 1.196 343 D CA -0.174 53.867 54.000 0.069 0.000 0.866 343 D CB 1.260 41.986 40.800 -0.124 0.000 1.101 343 D HN 0.537 nan 8.370 nan 0.000 0.476 344 S N 3.600 119.294 115.700 -0.011 0.000 2.420 344 S HA -0.149 4.320 4.470 -0.002 0.000 0.237 344 S C 1.314 175.894 174.600 -0.033 0.000 1.023 344 S CA 0.901 59.089 58.200 -0.019 0.000 0.991 344 S CB 0.072 63.260 63.200 -0.021 0.000 0.792 344 S HN 0.587 nan 8.310 nan 0.000 0.488 345 N N -0.003 118.663 118.700 -0.055 0.000 2.368 345 N HA 0.108 4.847 4.740 -0.002 0.000 0.178 345 N C 1.298 176.751 175.510 -0.096 0.000 1.076 345 N CA 0.426 53.438 53.050 -0.063 0.000 0.889 345 N CB 0.129 38.583 38.487 -0.055 0.000 1.040 345 N HN 0.228 nan 8.380 nan 0.000 0.463 346 E N -0.205 119.890 120.200 -0.176 0.000 2.431 346 E HA 0.160 4.509 4.350 -0.002 0.000 0.200 346 E C -0.487 175.946 176.600 -0.279 0.000 0.995 346 E CA 0.305 56.544 56.400 -0.269 0.000 0.915 346 E CB 0.322 29.777 29.700 -0.409 0.000 0.930 346 E HN 0.407 nan 8.360 nan 0.000 0.496 347 H N -0.449 118.609 119.070 -0.019 0.000 2.492 347 H HA 0.369 4.924 4.556 -0.002 0.000 0.345 347 H C -0.544 174.764 175.328 -0.034 0.000 1.136 347 H CA -1.019 55.016 56.048 -0.022 0.000 1.202 347 H CB 1.069 30.820 29.762 -0.018 0.000 1.524 347 H HN -0.147 nan 8.280 nan 0.000 0.506 348 N N 3.112 121.876 118.700 0.106 0.000 2.558 348 N HA 0.008 4.747 4.740 -0.002 0.000 0.233 348 N C 0.669 176.176 175.510 -0.005 0.000 1.038 348 N CA -0.088 52.975 53.050 0.022 0.000 0.934 348 N CB 0.708 39.195 38.487 0.000 0.000 1.175 348 N HN 0.424 nan 8.380 nan 0.000 0.512 349 V N 4.207 124.110 119.914 -0.018 0.000 2.370 349 V HA -0.297 3.822 4.120 -0.002 0.000 0.252 349 V C 2.514 178.559 176.094 -0.082 0.000 1.068 349 V CA 2.169 64.439 62.300 -0.049 0.000 1.061 349 V CB -0.642 31.156 31.823 -0.041 0.000 0.656 349 V HN 0.714 nan 8.190 nan 0.000 0.455 350 R N -0.055 120.385 120.500 -0.100 0.000 2.139 350 R HA -0.177 4.162 4.340 -0.002 0.000 0.243 350 R C 2.145 178.394 176.300 -0.085 0.000 1.145 350 R CA 1.694 57.712 56.100 -0.138 0.000 0.976 350 R CB -0.298 29.894 30.300 -0.179 0.000 0.866 350 R HN 0.517 nan 8.270 nan 0.000 0.449 351 L N -0.082 121.100 121.223 -0.068 0.000 2.109 351 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 351 L C 2.402 179.214 176.870 -0.097 0.000 1.086 351 L CA 0.534 55.337 54.840 -0.062 0.000 0.760 351 L CB -0.389 41.643 42.059 -0.044 0.000 0.910 351 L HN 0.271 nan 8.230 nan 0.000 0.437 352 I N -0.654 119.844 120.570 -0.120 0.000 2.406 352 I HA -0.137 4.032 4.170 -0.002 0.000 0.249 352 I C 2.197 178.202 176.117 -0.186 0.000 1.122 352 I CA 1.216 62.417 61.300 -0.164 0.000 1.431 352 I CB -0.039 37.861 38.000 -0.166 0.000 1.087 352 I HN -0.139 nan 8.210 nan 0.000 0.424 353 V N 1.277 121.104 119.914 -0.145 0.000 2.343 353 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 353 V C 2.176 178.190 176.094 -0.133 0.000 1.051 353 V CA 2.421 64.633 62.300 -0.147 0.000 1.036 353 V CB -1.219 30.556 31.823 -0.080 0.000 0.654 353 V HN 0.502 nan 8.190 nan 0.000 0.451 354 N N -0.232 118.427 118.700 -0.068 0.000 2.104 354 N HA -0.198 4.541 4.740 -0.002 0.000 0.190 354 N C 1.836 177.270 175.510 -0.127 0.000 1.024 354 N CA 1.415 54.439 53.050 -0.043 0.000 0.853 354 N CB -0.131 38.352 38.487 -0.008 0.000 1.008 354 N HN 0.446 nan 8.380 nan 0.000 0.424 355 E N 0.768 120.865 120.200 -0.172 0.000 2.110 355 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 355 E C 2.070 178.477 176.600 -0.321 0.000 0.988 355 E CA 0.702 56.971 56.400 -0.218 0.000 0.804 355 E CB -0.170 29.392 29.700 -0.231 0.000 0.745 355 E HN 0.510 nan 8.360 nan 0.000 0.458 356 I N 0.862 121.172 120.570 -0.434 0.000 2.252 356 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 356 I C 2.437 178.090 176.117 -0.773 0.000 1.102 356 I CA 0.801 61.685 61.300 -0.692 0.000 1.385 356 I CB -0.275 37.248 38.000 -0.796 0.000 1.064 356 I HN 0.042 nan 8.210 nan 0.000 0.414 357 L N 0.644 121.566 121.223 -0.502 0.000 2.046 357 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 357 L C 2.637 179.439 176.870 -0.113 0.000 1.077 357 L CA 1.441 56.123 54.840 -0.263 0.000 0.747 357 L CB -0.686 41.314 42.059 -0.098 0.000 0.896 357 L HN 0.249 nan 8.230 nan 0.000 0.432 358 K N 0.565 120.884 120.400 -0.134 0.000 2.103 358 K HA -0.272 4.047 4.320 -0.002 0.000 0.207 358 K C 2.051 178.622 176.600 -0.047 0.000 1.048 358 K CA 1.852 58.095 56.287 -0.073 0.000 0.930 358 K CB 0.073 32.521 32.500 -0.087 0.000 0.716 358 K HN 0.125 nan 8.250 nan 0.000 0.444 359 E N -0.174 119.957 120.200 -0.115 0.000 2.072 359 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 359 E C 1.550 178.243 176.600 0.155 0.000 0.985 359 E CA 1.398 57.774 56.400 -0.039 0.000 0.801 359 E CB -0.187 29.429 29.700 -0.140 0.000 0.750 359 E HN 0.376 nan 8.360 nan 0.000 0.452 360 W N 1.148 122.457 121.300 0.015 0.000 2.388 360 W HA -0.008 4.651 4.660 -0.002 0.000 0.294 360 W C 1.909 178.439 176.519 0.018 0.000 1.212 360 W CA 0.955 58.331 57.345 0.053 0.000 1.271 360 W CB -0.643 28.860 29.460 0.071 0.000 1.126 360 W HN 0.181 nan 8.180 nan 0.000 0.535 361 K N -0.036 120.497 120.400 0.222 0.000 2.148 361 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 361 K C 2.094 178.743 176.600 0.081 0.000 1.050 361 K CA 1.091 57.446 56.287 0.113 0.000 0.942 361 K CB -0.297 32.240 32.500 0.062 0.000 0.724 361 K HN -0.004 nan 8.250 nan 0.000 0.446 362 R N 1.353 121.902 120.500 0.081 0.000 2.081 362 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 362 R C 2.074 178.416 176.300 0.071 0.000 1.131 362 R CA 1.298 57.433 56.100 0.059 0.000 0.960 362 R CB -0.165 30.164 30.300 0.049 0.000 0.856 362 R HN 0.140 nan 8.270 nan 0.000 0.436 363 I N 0.640 121.274 120.570 0.108 0.000 2.252 363 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 363 I C 2.222 178.380 176.117 0.069 0.000 1.102 363 I CA 1.322 62.683 61.300 0.101 0.000 1.385 363 I CB -0.237 37.851 38.000 0.147 0.000 1.064 363 I HN 0.167 nan 8.210 nan 0.000 0.414 364 K N 0.659 121.096 120.400 0.062 0.000 2.147 364 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 364 K C 2.076 178.687 176.600 0.019 0.000 1.049 364 K CA 1.743 58.045 56.287 0.025 0.000 0.936 364 K CB -0.158 32.346 32.500 0.007 0.000 0.722 364 K HN 0.362 nan 8.250 nan 0.000 0.446 365 S N -0.743 114.973 115.700 0.026 0.000 2.603 365 S HA 0.075 4.544 4.470 -0.002 0.000 0.220 365 S C 1.377 175.988 174.600 0.018 0.000 0.967 365 S CA 0.549 58.759 58.200 0.017 0.000 0.920 365 S CB 0.217 63.426 63.200 0.016 0.000 0.773 365 S HN 0.451 nan 8.310 nan 0.000 0.529 366 G N 1.080 109.895 108.800 0.026 0.000 2.205 366 G HA2 -0.294 3.666 3.960 -0.002 0.000 0.261 366 G HA3 -0.294 3.666 3.960 -0.002 0.000 0.261 366 G C 0.295 175.209 174.900 0.024 0.000 0.980 366 G CA 0.351 45.465 45.100 0.024 0.000 0.632 366 G HN 0.522 nan 8.290 nan 0.000 0.533 367 K N 1.243 121.658 120.400 0.025 0.000 2.989 367 K HA 0.427 4.746 4.320 -0.002 0.000 0.264 367 K C 0.824 177.440 176.600 0.028 0.000 1.228 367 K CA 0.384 56.685 56.287 0.023 0.000 1.186 367 K CB -0.804 31.708 32.500 0.019 0.000 1.409 367 K HN 0.748 nan 8.250 nan 0.000 0.271 368 I N -2.670 117.918 120.570 0.029 0.000 2.608 368 I HA 0.486 4.655 4.170 -0.002 0.000 0.295 368 I C 0.061 176.193 176.117 0.024 0.000 1.049 368 I CA -1.157 60.162 61.300 0.032 0.000 1.063 368 I CB 2.232 40.256 38.000 0.041 0.000 1.248 368 I HN 0.013 nan 8.210 nan 0.000 0.424 369 S N 2.114 117.827 115.700 0.023 0.000 2.632 369 S HA 0.243 4.712 4.470 -0.002 0.000 0.267 369 S C 0.381 174.991 174.600 0.016 0.000 1.276 369 S CA -0.357 57.854 58.200 0.018 0.000 0.998 369 S CB 1.418 64.629 63.200 0.017 0.000 0.953 369 S HN 0.702 nan 8.310 nan 0.000 0.547 370 D N 1.333 121.740 120.400 0.012 0.000 2.144 370 D HA 0.001 4.640 4.640 -0.002 0.000 0.200 370 D C 2.182 178.487 176.300 0.009 0.000 0.978 370 D CA 1.653 55.658 54.000 0.009 0.000 0.833 370 D CB -0.841 39.963 40.800 0.007 0.000 0.961 370 D HN 0.687 nan 8.370 nan 0.000 0.470 371 A N 1.586 124.413 122.820 0.012 0.000 1.877 371 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 371 A C 2.070 179.663 177.584 0.015 0.000 1.186 371 A CA 1.962 54.006 52.037 0.013 0.000 0.620 371 A CB -0.689 18.320 19.000 0.015 0.000 0.822 371 A HN 0.445 nan 8.150 nan 0.000 0.443 372 E N -0.346 119.866 120.200 0.020 0.000 2.204 372 E HA -0.081 4.268 4.350 -0.002 0.000 0.194 372 E C 1.666 178.277 176.600 0.020 0.000 0.989 372 E CA 1.273 57.688 56.400 0.025 0.000 0.824 372 E CB -0.458 29.262 29.700 0.034 0.000 0.756 372 E HN 0.296 nan 8.360 nan 0.000 0.477 373 V N 1.939 121.862 119.914 0.014 0.000 2.358 373 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 373 V C 1.752 177.841 176.094 -0.007 0.000 1.047 373 V CA 2.237 64.540 62.300 0.004 0.000 1.035 373 V CB -0.719 31.105 31.823 0.002 0.000 0.658 373 V HN 0.330 nan 8.190 nan 0.000 0.452 374 N N -0.603 118.093 118.700 -0.006 0.000 2.331 374 N HA -0.116 4.623 4.740 -0.002 0.000 0.180 374 N C 2.065 177.568 175.510 -0.011 0.000 1.019 374 N CA 0.543 53.585 53.050 -0.014 0.000 0.881 374 N CB -0.099 38.384 38.487 -0.007 0.000 0.972 374 N HN 0.294 nan 8.380 nan 0.000 0.435 375 R N 1.104 121.605 120.500 0.001 0.000 2.066 375 R HA -0.031 4.308 4.340 -0.002 0.000 0.232 375 R C 2.085 178.387 176.300 0.003 0.000 1.131 375 R CA 1.355 57.460 56.100 0.007 0.000 0.955 375 R CB -0.288 30.023 30.300 0.018 0.000 0.851 375 R HN 0.190 nan 8.270 nan 0.000 0.432 376 A N 1.575 124.397 122.820 0.004 0.000 1.908 376 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 376 A C 2.032 179.602 177.584 -0.023 0.000 1.181 376 A CA 1.598 53.635 52.037 -0.001 0.000 0.627 376 A CB -0.316 18.686 19.000 0.003 0.000 0.818 376 A HN 0.325 nan 8.150 nan 0.000 0.445 377 K N -0.375 120.001 120.400 -0.040 0.000 2.097 377 K HA -0.021 4.298 4.320 -0.002 0.000 0.205 377 K C 2.330 178.880 176.600 -0.082 0.000 1.050 377 K CA 1.048 57.289 56.287 -0.076 0.000 0.938 377 K CB -0.328 32.112 32.500 -0.100 0.000 0.718 377 K HN 0.440 nan 8.250 nan 0.000 0.442 378 A N 1.722 124.510 122.820 -0.052 0.000 1.877 378 A HA -0.235 4.084 4.320 -0.002 0.000 0.216 378 A C 2.212 179.787 177.584 -0.015 0.000 1.186 378 A CA 1.411 53.428 52.037 -0.033 0.000 0.620 378 A CB -0.545 18.451 19.000 -0.008 0.000 0.822 378 A HN 0.339 nan 8.150 nan 0.000 0.443 379 Q N -0.899 118.898 119.800 -0.006 0.000 2.030 379 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 379 Q C 2.050 178.054 176.000 0.006 0.000 0.986 379 Q CA 1.888 57.694 55.803 0.006 0.000 0.843 379 Q CB -0.272 28.473 28.738 0.012 0.000 0.904 379 Q HN 0.522 nan 8.270 nan 0.000 0.420 380 L N 1.287 122.506 121.223 -0.007 0.000 2.012 380 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 380 L C 2.068 178.941 176.870 0.004 0.000 1.073 380 L CA 1.963 56.804 54.840 0.002 0.000 0.748 380 L CB -0.436 41.617 42.059 -0.011 0.000 0.891 380 L HN 0.103 nan 8.230 nan 0.000 0.431 381 K N -0.690 119.684 120.400 -0.043 0.000 2.063 381 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 381 K C 2.074 178.694 176.600 0.033 0.000 1.048 381 K CA 1.518 57.778 56.287 -0.046 0.000 0.928 381 K CB -0.450 31.975 32.500 -0.124 0.000 0.713 381 K HN 0.513 nan 8.250 nan 0.000 0.442 382 A N 1.402 124.242 122.820 0.032 0.000 1.877 382 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 382 A C 2.378 179.990 177.584 0.047 0.000 1.186 382 A CA 1.887 53.952 52.037 0.046 0.000 0.620 382 A CB -0.765 18.256 19.000 0.035 0.000 0.822 382 A HN 0.347 nan 8.150 nan 0.000 0.443 383 A N -0.519 122.327 122.820 0.043 0.000 1.933 383 A HA 0.012 4.331 4.320 -0.002 0.000 0.218 383 A C 2.115 179.739 177.584 0.067 0.000 1.175 383 A CA 1.526 53.593 52.037 0.048 0.000 0.628 383 A CB -0.501 18.526 19.000 0.045 0.000 0.814 383 A HN 0.479 nan 8.150 nan 0.000 0.444 384 L N -1.538 119.736 121.223 0.085 0.000 2.249 384 L HA 0.062 4.401 4.340 -0.002 0.000 0.207 384 L C 2.171 179.099 176.870 0.096 0.000 1.090 384 L CA 0.527 55.435 54.840 0.114 0.000 0.802 384 L CB -0.199 41.959 42.059 0.164 0.000 0.947 384 L HN 0.316 nan 8.230 nan 0.000 0.453 385 L N -1.440 119.834 121.223 0.086 0.000 2.445 385 L HA 0.071 4.410 4.340 -0.002 0.000 0.207 385 L C 2.105 179.011 176.870 0.061 0.000 1.053 385 L CA 0.140 55.029 54.840 0.082 0.000 0.841 385 L CB -0.118 42.013 42.059 0.120 0.000 1.074 385 L HN 0.084 nan 8.230 nan 0.000 0.479 386 L N 0.272 121.529 121.223 0.057 0.000 2.362 386 L HA -0.087 4.252 4.340 -0.002 0.000 0.219 386 L C 2.489 179.376 176.870 0.029 0.000 1.134 386 L CA 1.140 56.004 54.840 0.040 0.000 0.807 386 L CB -0.506 41.576 42.059 0.039 0.000 0.927 386 L HN 0.369 nan 8.230 nan 0.000 0.447 387 S N -0.680 115.040 115.700 0.033 0.000 2.527 387 S HA 0.047 4.516 4.470 -0.002 0.000 0.222 387 S C 1.127 175.738 174.600 0.019 0.000 0.985 387 S CA -0.049 58.165 58.200 0.025 0.000 0.921 387 S CB -0.299 62.918 63.200 0.029 0.000 0.772 387 S HN 0.325 nan 8.310 nan 0.000 0.529 388 L N 2.558 123.795 121.223 0.023 0.000 2.416 388 L HA 0.240 4.579 4.340 -0.002 0.000 0.243 388 L C 1.095 177.969 176.870 0.006 0.000 1.373 388 L CA -0.269 54.580 54.840 0.015 0.000 1.227 388 L CB -0.242 41.828 42.059 0.019 0.000 1.428 388 L HN 0.211 nan 8.230 nan 0.000 0.425 389 D N 0.977 121.379 120.400 0.003 0.000 2.454 389 D HA 0.050 4.689 4.640 -0.002 0.000 0.247 389 D C 1.165 177.461 176.300 -0.007 0.000 1.143 389 D CA 0.777 54.776 54.000 -0.002 0.000 0.972 389 D CB 0.291 41.090 40.800 -0.001 0.000 1.070 389 D HN 0.328 nan 8.370 nan 0.000 0.433 390 G N -0.449 108.348 108.800 -0.005 0.000 2.588 390 G HA2 0.252 4.211 3.960 -0.002 0.000 0.278 390 G HA3 0.252 4.211 3.960 -0.002 0.000 0.278 390 G C 1.116 176.015 174.900 -0.002 0.000 1.307 390 G CA 0.622 45.719 45.100 -0.004 0.000 1.016 390 G HN 0.281 nan 8.290 nan 0.000 0.503 391 S N -1.456 114.247 115.700 0.004 0.000 2.402 391 S HA -0.133 4.336 4.470 -0.002 0.000 0.229 391 S C 2.120 176.736 174.600 0.027 0.000 1.021 391 S CA 1.983 60.191 58.200 0.014 0.000 0.974 391 S CB -0.614 62.600 63.200 0.025 0.000 0.800 391 S HN 0.474 nan 8.310 nan 0.000 0.484 392 T N 2.753 117.325 114.554 0.031 0.000 2.708 392 T HA 0.077 4.426 4.350 -0.002 0.000 0.266 392 T C 2.246 176.938 174.700 -0.013 0.000 1.037 392 T CA 1.481 63.595 62.100 0.022 0.000 1.146 392 T CB -0.860 68.031 68.868 0.038 0.000 0.865 392 T HN 0.634 nan 8.240 nan 0.000 0.435 393 A N 0.953 123.767 122.820 -0.010 0.000 1.933 393 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 393 A C 2.287 179.866 177.584 -0.009 0.000 1.175 393 A CA 1.192 53.221 52.037 -0.013 0.000 0.628 393 A CB -0.769 18.227 19.000 -0.007 0.000 0.814 393 A HN 0.530 nan 8.150 nan 0.000 0.444 394 I N -0.718 119.849 120.570 -0.005 0.000 2.252 394 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 394 I C 2.350 178.459 176.117 -0.014 0.000 1.102 394 I CA 0.989 62.283 61.300 -0.010 0.000 1.385 394 I CB -0.308 37.687 38.000 -0.009 0.000 1.064 394 I HN 0.149 nan 8.210 nan 0.000 0.414 395 V N 1.022 120.943 119.914 0.013 0.000 2.343 395 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 395 V C 2.577 178.694 176.094 0.038 0.000 1.051 395 V CA 2.248 64.571 62.300 0.039 0.000 1.036 395 V CB -0.621 31.268 31.823 0.111 0.000 0.654 395 V HN 0.483 nan 8.190 nan 0.000 0.451 396 E N 1.004 121.240 120.200 0.059 0.000 2.097 396 E HA -0.290 4.059 4.350 -0.002 0.000 0.196 396 E C 1.773 178.351 176.600 -0.036 0.000 1.000 396 E CA 2.249 58.706 56.400 0.094 0.000 0.804 396 E CB -0.531 29.184 29.700 0.025 0.000 0.740 396 E HN 0.683 nan 8.360 nan 0.000 0.454 397 D N -0.754 119.604 120.400 -0.068 0.000 2.123 397 D HA -0.061 4.578 4.640 -0.002 0.000 0.200 397 D C 2.002 178.189 176.300 -0.188 0.000 0.976 397 D CA 1.468 55.402 54.000 -0.110 0.000 0.831 397 D CB -0.138 40.630 40.800 -0.053 0.000 0.974 397 D HN 0.353 nan 8.370 nan 0.000 0.469 398 I N 0.277 120.737 120.570 -0.184 0.000 2.142 398 I HA -0.118 4.051 4.170 -0.002 0.000 0.240 398 I C 2.546 178.410 176.117 -0.421 0.000 1.078 398 I CA 1.373 62.536 61.300 -0.229 0.000 1.343 398 I CB -0.700 37.204 38.000 -0.160 0.000 1.046 398 I HN 0.147 nan 8.210 nan 0.000 0.405 399 G N 0.484 108.854 108.800 -0.716 0.000 2.459 399 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 399 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 399 G C 1.818 176.040 174.900 -1.130 0.000 1.183 399 G CA 0.559 44.710 45.100 -1.581 0.000 0.776 399 G HN 0.209 nan 8.290 nan 0.000 0.552 400 R N 0.204 120.271 120.500 -0.720 0.000 2.096 400 R HA -0.038 4.301 4.340 -0.002 0.000 0.235 400 R C 2.628 178.642 176.300 -0.476 0.000 1.127 400 R CA 1.579 57.437 56.100 -0.403 0.000 0.968 400 R CB -0.387 29.750 30.300 -0.273 0.000 0.861 400 R HN 0.473 nan 8.270 nan 0.000 0.440 401 Q N -0.326 119.213 119.800 -0.436 0.000 2.046 401 Q HA -0.095 4.244 4.340 -0.002 0.000 0.200 401 Q C 2.177 178.006 176.000 -0.285 0.000 0.975 401 Q CA 1.606 57.183 55.803 -0.376 0.000 0.836 401 Q CB 0.111 28.694 28.738 -0.258 0.000 0.896 401 Q HN 0.184 nan 8.270 nan 0.000 0.428 402 V N 0.083 119.834 119.914 -0.271 0.000 2.358 402 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 402 V C 2.132 178.123 176.094 -0.171 0.000 1.047 402 V CA 1.327 63.508 62.300 -0.197 0.000 1.035 402 V CB -0.326 31.384 31.823 -0.189 0.000 0.658 402 V HN 0.210 nan 8.190 nan 0.000 0.452 403 V N 0.928 120.718 119.914 -0.206 0.000 2.913 403 V HA -0.154 3.965 4.120 -0.002 0.000 0.260 403 V C 2.328 178.379 176.094 -0.071 0.000 1.098 403 V CA 2.400 64.637 62.300 -0.106 0.000 1.121 403 V CB -0.183 31.617 31.823 -0.039 0.000 0.714 403 V HN 0.857 nan 8.190 nan 0.000 0.487 404 T N -6.518 107.952 114.554 -0.140 0.000 3.023 404 T HA 0.091 4.440 4.350 -0.002 0.000 0.253 404 T C 1.348 176.022 174.700 -0.043 0.000 1.038 404 T CA 0.854 62.904 62.100 -0.082 0.000 0.962 404 T CB 0.682 69.405 68.868 -0.243 0.000 1.018 404 T HN 0.311 nan 8.240 nan 0.000 0.521 405 T N -0.377 114.123 114.554 -0.090 0.000 2.992 405 T HA 0.481 4.830 4.350 -0.002 0.000 0.255 405 T C 1.452 176.129 174.700 -0.038 0.000 0.938 405 T CA 0.621 62.692 62.100 -0.048 0.000 0.895 405 T CB 0.188 69.002 68.868 -0.089 0.000 1.221 405 T HN 0.635 nan 8.240 nan 0.000 0.512 406 G N 2.590 111.354 108.800 -0.059 0.000 2.175 406 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.244 406 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.244 406 G C 0.007 174.878 174.900 -0.049 0.000 0.982 406 G CA 0.671 45.745 45.100 -0.044 0.000 0.641 406 G HN 0.744 nan 8.290 nan 0.000 0.527 407 K N -1.774 118.588 120.400 -0.064 0.000 2.578 407 K HA 0.786 5.105 4.320 -0.002 0.000 0.287 407 K C -1.099 175.455 176.600 -0.077 0.000 1.010 407 K CA -1.346 54.907 56.287 -0.057 0.000 0.889 407 K CB 1.376 33.858 32.500 -0.030 0.000 1.514 407 K HN 0.044 nan 8.250 nan 0.000 0.424 408 R N 1.949 122.411 120.500 -0.063 0.000 2.388 408 R HA 0.357 4.696 4.340 -0.002 0.000 0.314 408 R C -0.935 175.351 176.300 -0.024 0.000 0.959 408 R CA -0.644 55.418 56.100 -0.063 0.000 0.851 408 R CB 0.765 31.019 30.300 -0.076 0.000 1.168 408 R HN 0.700 nan 8.270 nan 0.000 0.472 409 L N 3.357 124.582 121.223 0.004 0.000 2.410 409 L HA 0.084 4.423 4.340 -0.002 0.000 0.273 409 L C 1.151 178.038 176.870 0.027 0.000 1.144 409 L CA 0.127 54.990 54.840 0.038 0.000 0.863 409 L CB 0.868 42.988 42.059 0.102 0.000 1.140 409 L HN 0.652 nan 8.230 nan 0.000 0.463 410 S N 3.245 118.956 115.700 0.017 0.000 2.600 410 S HA 0.244 4.713 4.470 -0.002 0.000 0.265 410 S C -1.794 172.823 174.600 0.027 0.000 1.325 410 S CA -1.138 57.069 58.200 0.012 0.000 1.002 410 S CB 1.103 64.304 63.200 0.002 0.000 0.921 410 S HN 0.398 nan 8.310 nan 0.000 0.554 411 P HA -0.117 nan 4.420 nan 0.000 0.216 411 P C 1.073 178.411 177.300 0.063 0.000 1.153 411 P CA 1.426 64.553 63.100 0.045 0.000 0.858 411 P CB -0.021 31.695 31.700 0.027 0.000 0.789 412 E N -0.344 119.872 120.200 0.026 0.000 2.110 412 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 412 E C 1.928 178.566 176.600 0.064 0.000 0.988 412 E CA 1.191 57.605 56.400 0.023 0.000 0.804 412 E CB -0.798 28.887 29.700 -0.025 0.000 0.745 412 E HN 0.438 nan 8.360 nan 0.000 0.458 413 E N 0.077 120.297 120.200 0.034 0.000 2.072 413 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 413 E C 2.082 178.667 176.600 -0.026 0.000 0.985 413 E CA 1.115 57.526 56.400 0.018 0.000 0.801 413 E CB -0.012 29.699 29.700 0.019 0.000 0.750 413 E HN 0.064 nan 8.360 nan 0.000 0.452 414 V N 1.196 121.096 119.914 -0.024 0.000 2.343 414 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 414 V C 2.008 177.982 176.094 -0.201 0.000 1.051 414 V CA 1.723 63.924 62.300 -0.165 0.000 1.036 414 V CB -0.529 31.287 31.823 -0.011 0.000 0.654 414 V HN 0.228 nan 8.190 nan 0.000 0.451 415 F N 1.526 121.384 119.950 -0.153 0.000 2.091 415 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 415 F C 2.471 178.182 175.800 -0.149 0.000 1.103 415 F CA 2.401 60.326 58.000 -0.126 0.000 1.228 415 F CB -0.233 38.724 39.000 -0.073 0.000 0.984 415 F HN 0.187 nan 8.300 nan 0.000 0.477 416 E N 0.188 120.461 120.200 0.122 0.000 2.058 416 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 416 E C 2.114 178.628 176.600 -0.143 0.000 0.997 416 E CA 1.609 58.028 56.400 0.031 0.000 0.801 416 E CB -0.464 29.268 29.700 0.053 0.000 0.746 416 E HN 0.393 nan 8.360 nan 0.000 0.450 417 Q N -0.276 119.370 119.800 -0.257 0.000 2.181 417 Q HA -0.094 4.245 4.340 -0.002 0.000 0.205 417 Q C 2.280 178.041 176.000 -0.398 0.000 0.980 417 Q CA 1.322 56.905 55.803 -0.367 0.000 0.862 417 Q CB -0.261 28.035 28.738 -0.736 0.000 0.905 417 Q HN 0.295 nan 8.270 nan 0.000 0.429 418 V N 0.411 120.041 119.914 -0.473 0.000 2.379 418 V HA -0.158 3.961 4.120 -0.002 0.000 0.243 418 V C 1.878 177.794 176.094 -0.297 0.000 1.035 418 V CA 1.571 63.658 62.300 -0.354 0.000 1.035 418 V CB -0.486 31.116 31.823 -0.367 0.000 0.673 418 V HN 0.243 nan 8.190 nan 0.000 0.457 419 D N 0.979 121.142 120.400 -0.396 0.000 2.228 419 D HA -0.235 4.404 4.640 -0.002 0.000 0.203 419 D C 2.099 178.310 176.300 -0.147 0.000 0.988 419 D CA 1.403 55.217 54.000 -0.310 0.000 0.864 419 D CB -0.044 40.574 40.800 -0.304 0.000 0.928 419 D HN 0.615 nan 8.370 nan 0.000 0.469 420 K N -0.073 120.258 120.400 -0.116 0.000 2.459 420 K HA 0.032 4.351 4.320 -0.002 0.000 0.193 420 K C 0.600 177.171 176.600 -0.049 0.000 1.030 420 K CA -0.055 56.196 56.287 -0.060 0.000 1.026 420 K CB 0.003 32.481 32.500 -0.038 0.000 0.809 420 K HN 0.161 nan 8.250 nan 0.000 0.504 421 I N 3.690 124.220 120.570 -0.065 0.000 2.775 421 I HA -0.090 4.079 4.170 -0.002 0.000 0.290 421 I C 0.675 176.772 176.117 -0.035 0.000 1.203 421 I CA 0.308 61.582 61.300 -0.044 0.000 1.433 421 I CB 0.651 38.617 38.000 -0.056 0.000 1.354 421 I HN 0.309 nan 8.210 nan 0.000 0.579 422 T N 2.206 116.749 114.554 -0.018 0.000 2.940 422 T HA 0.273 4.622 4.350 -0.002 0.000 0.288 422 T C 0.759 175.457 174.700 -0.004 0.000 1.045 422 T CA -0.985 61.109 62.100 -0.011 0.000 1.018 422 T CB 1.995 70.861 68.868 -0.003 0.000 1.151 422 T HN 0.633 nan 8.240 nan 0.000 0.529 423 K N 0.121 120.521 120.400 0.001 0.000 2.113 423 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 423 K C 1.379 177.989 176.600 0.016 0.000 1.047 423 K CA 2.085 58.377 56.287 0.009 0.000 0.928 423 K CB -0.398 32.108 32.500 0.010 0.000 0.716 423 K HN 0.718 nan 8.250 nan 0.000 0.446 424 D N 0.634 121.043 120.400 0.014 0.000 2.144 424 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 424 D C 1.466 177.784 176.300 0.029 0.000 0.978 424 D CA 1.108 55.119 54.000 0.019 0.000 0.833 424 D CB 0.084 40.891 40.800 0.012 0.000 0.961 424 D HN 0.198 nan 8.370 nan 0.000 0.470 425 D N -0.103 120.312 120.400 0.026 0.000 2.123 425 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 425 D C 2.209 178.554 176.300 0.074 0.000 0.992 425 D CA 0.699 54.724 54.000 0.042 0.000 0.833 425 D CB -0.085 40.728 40.800 0.021 0.000 0.954 425 D HN 0.360 nan 8.370 nan 0.000 0.455 426 I N 0.826 121.424 120.570 0.047 0.000 2.202 426 I HA -0.209 3.961 4.170 -0.002 0.000 0.242 426 I C 2.485 178.672 176.117 0.116 0.000 1.091 426 I CA 0.663 62.001 61.300 0.063 0.000 1.368 426 I CB -0.129 37.883 38.000 0.020 0.000 1.058 426 I HN -0.067 nan 8.210 nan 0.000 0.410 427 I N -0.277 120.338 120.570 0.074 0.000 2.226 427 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 427 I C 2.617 178.769 176.117 0.058 0.000 1.100 427 I CA 1.083 62.419 61.300 0.060 0.000 1.374 427 I CB -0.340 37.682 38.000 0.036 0.000 1.057 427 I HN 0.250 nan 8.210 nan 0.000 0.413 428 M N -0.153 119.486 119.600 0.065 0.000 2.082 428 M HA -0.278 4.201 4.480 -0.002 0.000 0.258 428 M C 2.198 178.538 176.300 0.068 0.000 1.071 428 M CA 1.988 57.319 55.300 0.051 0.000 1.103 428 M CB -1.387 31.242 32.600 0.048 0.000 1.307 428 M HN 0.407 nan 8.290 nan 0.000 0.409 429 W N 0.479 121.736 121.300 -0.071 0.000 2.338 429 W HA -0.177 4.482 4.660 -0.002 0.000 0.304 429 W C 2.360 178.781 176.519 -0.163 0.000 1.212 429 W CA 2.703 59.990 57.345 -0.097 0.000 1.264 429 W CB -0.308 29.069 29.460 -0.138 0.000 1.142 429 W HN 0.294 nan 8.180 nan 0.000 0.512 430 A N 0.202 123.081 122.820 0.098 0.000 1.930 430 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 430 A C 1.875 179.288 177.584 -0.285 0.000 1.175 430 A CA 1.750 53.697 52.037 -0.150 0.000 0.627 430 A CB -0.991 18.011 19.000 0.003 0.000 0.815 430 A HN 0.433 nan 8.150 nan 0.000 0.443 431 N N -1.825 116.784 118.700 -0.153 0.000 2.381 431 N HA -0.133 4.606 4.740 -0.002 0.000 0.182 431 N C 1.501 176.901 175.510 -0.182 0.000 1.025 431 N CA 1.451 54.419 53.050 -0.137 0.000 0.888 431 N CB -0.227 38.224 38.487 -0.059 0.000 0.965 431 N HN 0.708 nan 8.380 nan 0.000 0.438 432 Y N 1.723 121.799 120.300 -0.373 0.000 2.231 432 Y HA 0.097 4.646 4.550 -0.002 0.000 0.294 432 Y C 2.076 177.653 175.900 -0.538 0.000 1.120 432 Y CA 1.159 59.016 58.100 -0.406 0.000 1.141 432 Y CB 0.044 38.257 38.460 -0.411 0.000 1.022 432 Y HN -0.175 nan 8.280 nan 0.000 0.523 433 R N 0.264 120.170 120.500 -0.990 0.000 2.200 433 R HA 0.156 4.495 4.340 -0.002 0.000 0.208 433 R C 1.038 176.811 176.300 -0.878 0.000 1.033 433 R CA 0.798 56.203 56.100 -1.159 0.000 1.000 433 R CB -0.181 29.094 30.300 -1.708 0.000 0.906 433 R HN 0.407 nan 8.270 nan 0.000 0.462 434 L N 0.343 121.146 121.223 -0.700 0.000 3.066 434 L HA 0.300 4.639 4.340 -0.002 0.000 0.265 434 L C -0.076 176.618 176.870 -0.293 0.000 1.232 434 L CA -0.252 54.297 54.840 -0.485 0.000 1.031 434 L CB 0.365 42.140 42.059 -0.473 0.000 1.379 434 L HN -0.129 nan 8.230 nan 0.000 0.563 435 Q N 1.183 120.793 119.800 -0.317 0.000 2.321 435 Q HA 0.341 4.680 4.340 -0.002 0.000 0.270 435 Q C -0.209 175.656 176.000 -0.225 0.000 1.032 435 Q CA -0.307 55.370 55.803 -0.210 0.000 0.784 435 Q CB 1.044 29.680 28.738 -0.170 0.000 1.264 435 Q HN 0.148 nan 8.270 nan 0.000 0.448 436 N N 2.692 121.296 118.700 -0.161 0.000 2.714 436 N HA -0.181 4.558 4.740 -0.002 0.000 0.252 436 N C -1.159 174.234 175.510 -0.194 0.000 1.014 436 N CA 0.955 53.918 53.050 -0.145 0.000 0.735 436 N CB -0.411 38.002 38.487 -0.122 0.000 0.924 436 N HN 0.511 nan 8.380 nan 0.000 0.540 437 K N 0.219 120.483 120.400 -0.225 0.000 2.385 437 K HA 0.529 4.848 4.320 -0.002 0.000 0.248 437 K C -2.211 174.270 176.600 -0.198 0.000 0.955 437 K CA -1.529 54.589 56.287 -0.283 0.000 0.816 437 K CB 2.065 34.300 32.500 -0.442 0.000 1.250 437 K HN -0.075 nan 8.250 nan 0.000 0.434 438 P HA 0.142 nan 4.420 nan 0.000 0.275 438 P C -0.397 176.922 177.300 0.032 0.000 1.228 438 P CA -0.439 62.654 63.100 -0.012 0.000 0.786 438 P CB 0.921 32.691 31.700 0.117 0.000 0.927 439 V N -0.261 119.766 119.914 0.188 0.000 2.823 439 V HA 0.831 4.950 4.120 -0.002 0.000 0.312 439 V C -0.514 175.755 176.094 0.292 0.000 1.072 439 V CA -0.754 61.706 62.300 0.267 0.000 0.937 439 V CB 1.880 33.811 31.823 0.181 0.000 1.013 439 V HN 0.767 nan 8.190 nan 0.000 0.430 440 S N 5.592 121.465 115.700 0.287 0.000 2.568 440 S HA 0.890 5.359 4.470 -0.002 0.000 0.293 440 S C -0.715 173.922 174.600 0.061 0.000 1.089 440 S CA -0.757 57.479 58.200 0.060 0.000 0.945 440 S CB 2.048 65.142 63.200 -0.177 0.000 1.077 440 S HN 1.429 nan 8.310 nan 0.000 0.485 441 M N 2.200 121.778 119.600 -0.036 0.000 2.465 441 M HA 0.579 5.058 4.480 -0.002 0.000 0.284 441 M C -2.413 173.779 176.300 -0.180 0.000 1.212 441 M CA -0.567 54.696 55.300 -0.063 0.000 0.910 441 M CB 2.110 34.678 32.600 -0.054 0.000 1.725 441 M HN 0.704 nan 8.290 nan 0.000 0.477 442 V N 2.507 122.329 119.914 -0.153 0.000 2.709 442 V HA 0.926 5.045 4.120 -0.002 0.000 0.308 442 V C -0.732 175.269 176.094 -0.155 0.000 1.062 442 V CA -0.694 61.489 62.300 -0.195 0.000 0.901 442 V CB 1.783 33.535 31.823 -0.119 0.000 1.003 442 V HN 0.958 nan 8.190 nan 0.000 0.425 443 A N 4.237 126.955 122.820 -0.170 0.000 2.374 443 A HA 0.923 5.242 4.320 -0.002 0.000 0.305 443 A C -1.562 176.012 177.584 -0.016 0.000 1.053 443 A CA -0.505 51.510 52.037 -0.037 0.000 0.726 443 A CB 1.613 20.654 19.000 0.068 0.000 1.229 443 A HN 0.977 nan 8.150 nan 0.000 0.431 444 L N 2.685 123.916 121.223 0.014 0.000 2.376 444 L HA 0.847 5.186 4.340 -0.002 0.000 0.275 444 L C 0.402 177.273 176.870 0.002 0.000 0.987 444 L CA 1.412 56.242 54.840 -0.017 0.000 0.828 444 L CB 1.436 43.468 42.059 -0.045 0.000 1.249 444 L HN 1.962 nan 8.230 nan 0.000 0.409 445 G N 3.866 112.649 108.800 -0.028 0.000 2.348 445 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.199 445 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.199 445 G C -0.933 173.957 174.900 -0.018 0.000 1.235 445 G CA -0.205 44.873 45.100 -0.036 0.000 1.264 445 G HN 0.857 nan 8.290 nan 0.000 0.543 446 N N 1.491 120.182 118.700 -0.016 0.000 2.508 446 N HA 0.357 5.096 4.740 -0.002 0.000 0.253 446 N C 1.361 176.866 175.510 -0.009 0.000 1.145 446 N CA 1.062 54.101 53.050 -0.018 0.000 0.973 446 N CB 0.901 39.374 38.487 -0.022 0.000 1.305 446 N HN 0.771 nan 8.380 nan 0.000 0.506 447 T N 0.450 115.001 114.554 -0.005 0.000 3.113 447 T HA -0.076 4.273 4.350 -0.002 0.000 0.256 447 T C 1.650 176.293 174.700 -0.095 0.000 1.131 447 T CA 1.292 63.395 62.100 0.006 0.000 1.074 447 T CB -0.166 68.732 68.868 0.051 0.000 0.944 447 T HN 0.474 nan 8.240 nan 0.000 0.516 448 S N -0.102 115.542 115.700 -0.094 0.000 2.442 448 S HA -0.087 4.382 4.470 -0.002 0.000 0.236 448 S C 2.056 176.586 174.600 -0.118 0.000 1.007 448 S CA 1.548 59.675 58.200 -0.121 0.000 0.965 448 S CB -0.917 62.232 63.200 -0.086 0.000 0.773 448 S HN 0.550 nan 8.310 nan 0.000 0.504 449 T N 0.733 115.236 114.554 -0.086 0.000 3.040 449 T HA 0.297 4.646 4.350 -0.002 0.000 0.250 449 T C 0.188 174.834 174.700 -0.090 0.000 1.058 449 T CA -0.188 61.863 62.100 -0.081 0.000 0.988 449 T CB -0.272 68.568 68.868 -0.047 0.000 0.993 449 T HN 0.189 nan 8.240 nan 0.000 0.519 450 V N 5.659 125.534 119.914 -0.066 0.000 2.455 450 V HA 0.360 4.479 4.120 -0.002 0.000 0.273 450 V C -1.826 174.254 176.094 -0.023 0.000 1.045 450 V CA -1.763 60.541 62.300 0.007 0.000 0.976 450 V CB 0.765 32.710 31.823 0.202 0.000 0.993 450 V HN 0.409 nan 8.190 nan 0.000 0.475 451 P HA 0.115 nan 4.420 nan 0.000 0.277 451 P C -0.175 177.189 177.300 0.106 0.000 1.240 451 P CA -0.533 62.443 63.100 -0.207 0.000 0.798 451 P CB 0.751 32.032 31.700 -0.700 0.000 0.979 452 N N 0.782 119.567 118.700 0.141 0.000 2.307 452 N HA -0.041 4.698 4.740 -0.002 0.000 0.230 452 N C 1.201 176.863 175.510 0.253 0.000 1.297 452 N CA 0.019 53.242 53.050 0.288 0.000 0.884 452 N CB 0.725 39.338 38.487 0.210 0.000 1.115 452 N HN 0.025 nan 8.380 nan 0.000 0.436 453 V N 1.616 121.648 119.914 0.198 0.000 2.453 453 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 453 V C 2.341 178.525 176.094 0.150 0.000 1.048 453 V CA 2.090 64.478 62.300 0.146 0.000 1.049 453 V CB -0.635 31.241 31.823 0.089 0.000 0.672 453 V HN 0.866 nan 8.190 nan 0.000 0.457 454 S N -0.676 115.111 115.700 0.144 0.000 2.428 454 S HA -0.239 4.230 4.470 -0.002 0.000 0.230 454 S C 1.970 176.640 174.600 0.117 0.000 1.014 454 S CA 1.388 59.652 58.200 0.107 0.000 0.957 454 S CB -0.699 62.553 63.200 0.087 0.000 0.784 454 S HN 0.648 nan 8.310 nan 0.000 0.499 455 Y N 2.374 122.704 120.300 0.050 0.000 2.145 455 Y HA -0.000 4.549 4.550 -0.002 0.000 0.286 455 Y C 1.927 177.849 175.900 0.036 0.000 1.145 455 Y CA 1.334 59.457 58.100 0.037 0.000 1.148 455 Y CB -0.502 37.983 38.460 0.041 0.000 0.981 455 Y HN 0.228 nan 8.280 nan 0.000 0.507 456 I N 0.363 121.130 120.570 0.327 0.000 2.163 456 I HA -0.312 3.857 4.170 -0.002 0.000 0.243 456 I C 2.219 178.389 176.117 0.089 0.000 1.085 456 I CA 1.937 63.374 61.300 0.228 0.000 1.347 456 I CB -0.428 37.704 38.000 0.220 0.000 1.044 456 I HN 0.326 nan 8.210 nan 0.000 0.408 457 E N 0.289 120.532 120.200 0.070 0.000 2.150 457 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 457 E C 2.010 178.594 176.600 -0.025 0.000 0.985 457 E CA 1.022 57.438 56.400 0.028 0.000 0.814 457 E CB -0.083 29.633 29.700 0.027 0.000 0.752 457 E HN 0.502 nan 8.360 nan 0.000 0.466 458 E N 1.267 121.426 120.200 -0.068 0.000 2.031 458 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 458 E C 1.835 178.351 176.600 -0.140 0.000 0.994 458 E CA 1.074 57.404 56.400 -0.115 0.000 0.800 458 E CB 0.239 29.836 29.700 -0.171 0.000 0.752 458 E HN -0.058 nan 8.360 nan 0.000 0.447 459 K N 0.443 120.716 120.400 -0.212 0.000 2.097 459 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 459 K C 2.222 178.782 176.600 -0.066 0.000 1.049 459 K CA 0.628 56.809 56.287 -0.176 0.000 0.933 459 K CB -0.541 31.817 32.500 -0.237 0.000 0.717 459 K HN 0.220 nan 8.250 nan 0.000 0.442 460 L N 2.064 123.276 121.223 -0.017 0.000 2.027 460 L HA -0.082 4.257 4.340 -0.002 0.000 0.206 460 L C 1.430 178.305 176.870 0.007 0.000 1.074 460 L CA 1.768 56.634 54.840 0.042 0.000 0.745 460 L CB -0.542 41.583 42.059 0.109 0.000 0.898 460 L HN 0.110 nan 8.230 nan 0.000 0.433 461 N N -0.609 118.078 118.700 -0.023 0.000 2.416 461 N HA -0.077 4.662 4.740 -0.002 0.000 0.177 461 N C 0.830 176.315 175.510 -0.041 0.000 1.036 461 N CA 0.183 53.209 53.050 -0.040 0.000 0.901 461 N CB -0.122 38.335 38.487 -0.051 0.000 0.976 461 N HN 0.558 nan 8.380 nan 0.000 0.444 462 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 462 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 462 Q CA 0.000 55.773 55.803 -0.049 0.000 1.022 462 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481