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 1kol_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNRGVVYLGS GKVEVQKIDY PKMQDPRGKK IEHGVILKVV STNICGSDQH DATA SEQUENCE MVRGRTTAQV GLVLGHEITG EVIEKGRDVE NLQIGDLVSV PFNVACGRCR DATA SEQUENCE SCKEMHTGVC LTVNPARAGG AYGYVDMGDW TGGQAEYVLV PYADFNLLKL DATA SEQUENCE PDRDKAMEKI RDLTCLSDIL PTGYHGAVTA GVGPGSTVYV AGAGPVGLAA DATA SEQUENCE AASARLLGAA VVIVGDLNPA RLAHAKAQGF EIADLSLDTP LHEQIAALLG DATA SEQUENCE EPEVDCAVDA VGFEARGHGH EGAKHEAPAT VLNSLMQVTR VAGKIGIPGL DATA SEQUENCE YVTEDPGAVD AAAKIGSLSI RFGLGWAKSH SFHTGQTPVM KYNRALMQAI DATA SEQUENCE MWDRINIAEV VGVQVISLDD APRGYGEFDA GVPKKFVIDP HKTFSA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.105 174.900 0.342 0.000 0.946 2 G CA 0.000 45.188 45.100 0.147 0.000 0.502 3 N N -0.945 117.936 118.700 0.303 0.000 2.591 3 N HA 0.674 5.414 4.740 -0.000 0.000 0.263 3 N C -1.013 174.609 175.510 0.186 0.000 1.308 3 N CA -0.648 52.607 53.050 0.342 0.000 0.837 3 N CB 2.201 40.889 38.487 0.336 0.000 1.548 3 N HN 0.688 nan 8.380 nan 0.000 0.493 4 R N 0.379 120.959 120.500 0.133 0.000 2.740 4 R HA 0.838 5.178 4.340 -0.000 0.000 0.273 4 R C -0.704 175.619 176.300 0.038 0.000 0.998 4 R CA -1.188 54.952 56.100 0.066 0.000 0.900 4 R CB 2.128 32.448 30.300 0.033 0.000 1.223 4 R HN 0.618 nan 8.270 nan 0.000 0.466 5 G N 0.249 109.068 108.800 0.031 0.000 2.623 5 G HA2 0.414 4.374 3.960 -0.000 0.000 0.290 5 G HA3 0.414 4.374 3.960 -0.000 0.000 0.290 5 G C -1.483 173.431 174.900 0.023 0.000 1.437 5 G CA -0.582 44.534 45.100 0.027 0.000 0.798 5 G HN 0.263 nan 8.290 nan 0.000 0.488 6 V N 0.486 120.417 119.914 0.028 0.000 2.455 6 V HA 0.418 4.538 4.120 -0.000 0.000 0.273 6 V C 0.118 176.223 176.094 0.019 0.000 1.045 6 V CA -0.317 61.991 62.300 0.013 0.000 0.976 6 V CB 0.958 32.802 31.823 0.035 0.000 0.993 6 V HN 0.504 nan 8.190 nan 0.000 0.475 7 V N 5.501 125.416 119.914 0.000 0.000 2.495 7 V HA 0.316 4.436 4.120 -0.000 0.000 0.298 7 V C -0.575 175.540 176.094 0.035 0.000 1.031 7 V CA -0.930 61.388 62.300 0.029 0.000 0.871 7 V CB 1.698 33.531 31.823 0.016 0.000 0.988 7 V HN 0.741 nan 8.190 nan 0.000 0.432 8 Y N 4.891 125.151 120.300 -0.067 0.000 2.402 8 Y HA 0.388 4.938 4.550 -0.000 0.000 0.333 8 Y C 0.570 176.439 175.900 -0.052 0.000 1.076 8 Y CA -0.623 57.429 58.100 -0.080 0.000 1.299 8 Y CB 0.785 39.217 38.460 -0.047 0.000 1.197 8 Y HN 0.573 nan 8.280 nan 0.000 0.517 9 L N 6.040 127.007 121.223 -0.426 0.000 2.728 9 L HA 0.377 4.716 4.340 -0.000 0.000 0.238 9 L C 0.970 177.490 176.870 -0.584 0.000 1.143 9 L CA 0.215 54.806 54.840 -0.416 0.000 0.937 9 L CB -0.545 41.390 42.059 -0.205 0.000 1.225 9 L HN 1.028 nan 8.230 nan 0.000 0.507 10 G N -0.196 107.916 108.800 -1.147 0.000 2.781 10 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.683 10 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.683 10 G C 0.225 174.988 174.900 -0.229 0.000 1.390 10 G CA -0.280 44.414 45.100 -0.677 0.000 0.850 10 G HN 0.150 nan 8.290 nan 0.000 0.557 11 S N -1.064 114.605 115.700 -0.052 0.000 3.614 11 S HA 0.158 4.628 4.470 -0.000 0.000 0.360 11 S C 2.658 177.278 174.600 0.033 0.000 1.023 11 S CA 2.002 60.204 58.200 0.003 0.000 1.114 11 S CB -1.279 61.904 63.200 -0.027 0.000 0.907 11 S HN 3.078 nan 8.310 nan 0.000 0.470 12 G N -0.529 108.338 108.800 0.111 0.000 2.155 12 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 12 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 12 G C -0.141 174.800 174.900 0.068 0.000 0.983 12 G CA 1.017 46.184 45.100 0.111 0.000 0.676 12 G HN 0.788 nan 8.290 nan 0.000 0.528 13 K N -0.459 119.959 120.400 0.031 0.000 2.203 13 K HA 0.777 5.097 4.320 -0.000 0.000 0.251 13 K C 0.240 176.813 176.600 -0.044 0.000 0.944 13 K CA -0.219 56.052 56.287 -0.027 0.000 0.829 13 K CB 2.699 35.164 32.500 -0.059 0.000 1.125 13 K HN 0.787 nan 8.250 nan 0.000 0.430 14 V N -1.762 118.087 119.914 -0.107 0.000 2.962 14 V HA 0.750 4.870 4.120 -0.000 0.000 0.313 14 V C -1.076 174.948 176.094 -0.118 0.000 1.099 14 V CA -0.701 61.506 62.300 -0.155 0.000 0.971 14 V CB 1.901 33.487 31.823 -0.395 0.000 1.028 14 V HN 0.858 nan 8.190 nan 0.000 0.430 15 E N 1.676 121.821 120.200 -0.091 0.000 2.372 15 E HA 0.591 4.941 4.350 -0.000 0.000 0.279 15 E C -1.875 174.699 176.600 -0.042 0.000 0.946 15 E CA -0.816 55.548 56.400 -0.061 0.000 0.769 15 E CB 2.758 32.428 29.700 -0.050 0.000 1.230 15 E HN 0.702 nan 8.360 nan 0.000 0.442 16 V N 3.598 123.494 119.914 -0.031 0.000 2.508 16 V HA 0.186 4.306 4.120 -0.000 0.000 0.281 16 V C 0.008 176.097 176.094 -0.008 0.000 1.041 16 V CA 0.245 62.536 62.300 -0.016 0.000 1.016 16 V CB 0.879 32.691 31.823 -0.018 0.000 0.984 16 V HN 0.641 nan 8.190 nan 0.000 0.478 17 Q N 2.821 122.623 119.800 0.003 0.000 2.484 17 Q HA 0.443 4.783 4.340 -0.000 0.000 0.285 17 Q C -0.686 175.330 176.000 0.026 0.000 1.097 17 Q CA -1.054 54.756 55.803 0.010 0.000 0.802 17 Q CB 2.737 31.480 28.738 0.009 0.000 1.444 17 Q HN 0.651 nan 8.270 nan 0.000 0.429 18 K N 2.430 122.849 120.400 0.031 0.000 2.379 18 K HA 0.294 4.614 4.320 -0.000 0.000 0.284 18 K C -0.636 175.997 176.600 0.055 0.000 1.044 18 K CA 0.056 56.372 56.287 0.049 0.000 0.974 18 K CB 0.178 32.706 32.500 0.046 0.000 0.962 18 K HN 0.570 nan 8.250 nan 0.000 0.474 19 I N -0.326 120.288 120.570 0.074 0.000 3.002 19 I HA 0.414 4.584 4.170 -0.000 0.000 0.310 19 I C -0.734 175.442 176.117 0.098 0.000 1.087 19 I CA -1.302 60.044 61.300 0.075 0.000 1.017 19 I CB 1.591 39.635 38.000 0.073 0.000 1.226 19 I HN 0.387 nan 8.210 nan 0.000 0.443 20 D N 1.962 122.415 120.400 0.088 0.000 2.423 20 D HA 0.047 4.687 4.640 -0.000 0.000 0.238 20 D C -0.762 175.621 176.300 0.138 0.000 1.142 20 D CA 0.514 54.578 54.000 0.107 0.000 0.884 20 D CB 0.419 41.268 40.800 0.081 0.000 1.199 20 D HN 0.492 nan 8.370 nan 0.000 0.438 21 Y N 1.974 122.300 120.300 0.043 0.000 2.480 21 Y HA 0.181 4.731 4.550 -0.000 0.000 0.338 21 Y C -1.898 174.028 175.900 0.045 0.000 1.220 21 Y CA -1.623 56.497 58.100 0.033 0.000 1.430 21 Y CB 0.268 38.707 38.460 -0.035 0.000 1.311 21 Y HN 0.248 nan 8.280 nan 0.000 0.575 22 P HA 0.137 nan 4.420 nan 0.000 0.269 22 P C -1.446 175.835 177.300 -0.031 0.000 1.209 22 P CA 0.047 63.039 63.100 -0.179 0.000 0.776 22 P CB 0.557 32.119 31.700 -0.230 0.000 0.876 23 K N 1.456 121.874 120.400 0.030 0.000 2.328 23 K HA 0.472 4.792 4.320 -0.000 0.000 0.246 23 K C -0.025 176.600 176.600 0.043 0.000 0.955 23 K CA -0.811 55.508 56.287 0.054 0.000 0.817 23 K CB 1.230 33.758 32.500 0.045 0.000 1.208 23 K HN 0.313 nan 8.250 nan 0.000 0.432 24 M N 4.195 123.813 119.600 0.032 0.000 3.442 24 M HA 0.038 4.518 4.480 -0.000 0.000 0.232 24 M C -0.406 175.884 176.300 -0.016 0.000 1.508 24 M CA 0.662 55.966 55.300 0.006 0.000 1.647 24 M CB -1.585 31.008 32.600 -0.012 0.000 1.126 24 M HN 0.570 nan 8.290 nan 0.000 0.557 25 Q N 0.014 119.817 119.800 0.005 0.000 2.511 25 Q HA 0.544 4.884 4.340 -0.000 0.000 0.289 25 Q C -1.279 174.718 176.000 -0.004 0.000 1.021 25 Q CA -1.106 54.686 55.803 -0.017 0.000 0.785 25 Q CB 1.651 30.373 28.738 -0.028 0.000 1.472 25 Q HN 0.322 nan 8.270 nan 0.000 0.411 26 D N 0.036 120.400 120.400 -0.060 0.000 2.447 26 D HA 0.241 4.881 4.640 -0.000 0.000 0.265 26 D C -1.761 174.293 176.300 -0.409 0.000 1.250 26 D CA -1.802 52.032 54.000 -0.277 0.000 1.046 26 D CB -0.049 40.679 40.800 -0.121 0.000 1.095 26 D HN 0.312 nan 8.370 nan 0.000 0.555 27 P HA 0.006 nan 4.420 nan 0.000 0.225 27 P C 0.795 177.940 177.300 -0.260 0.000 1.148 27 P CA 0.899 63.706 63.100 -0.488 0.000 0.779 27 P CB 0.195 31.501 31.700 -0.655 0.000 0.780 28 R N -1.489 118.884 120.500 -0.212 0.000 2.317 28 R HA 0.347 4.687 4.340 -0.000 0.000 0.208 28 R C 1.480 177.732 176.300 -0.080 0.000 0.914 28 R CA 0.716 56.747 56.100 -0.115 0.000 1.060 28 R CB -0.812 29.438 30.300 -0.084 0.000 1.015 28 R HN 0.181 nan 8.270 nan 0.000 0.498 29 G N 0.262 109.009 108.800 -0.087 0.000 2.176 29 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.232 29 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.232 29 G C 0.010 174.887 174.900 -0.040 0.000 0.986 29 G CA 0.105 45.172 45.100 -0.054 0.000 0.643 29 G HN 0.315 nan 8.290 nan 0.000 0.522 30 K N 0.879 121.255 120.400 -0.040 0.000 2.349 30 K HA 0.473 4.793 4.320 -0.000 0.000 0.288 30 K C 0.410 176.993 176.600 -0.028 0.000 1.058 30 K CA -0.562 55.712 56.287 -0.022 0.000 0.953 30 K CB 0.283 32.781 32.500 -0.003 0.000 0.997 30 K HN -0.016 nan 8.250 nan 0.000 0.477 31 K N 3.939 124.321 120.400 -0.029 0.000 2.382 31 K HA 0.159 4.478 4.320 -0.000 0.000 0.275 31 K C -0.116 176.432 176.600 -0.086 0.000 1.009 31 K CA 0.063 56.321 56.287 -0.048 0.000 0.970 31 K CB 0.264 32.742 32.500 -0.035 0.000 0.934 31 K HN 0.572 nan 8.250 nan 0.000 0.479 32 I N -1.492 118.981 120.570 -0.161 0.000 2.689 32 I HA 0.460 4.630 4.170 -0.000 0.000 0.299 32 I C 0.002 175.912 176.117 -0.346 0.000 1.059 32 I CA -0.473 60.601 61.300 -0.377 0.000 1.055 32 I CB 2.467 40.064 38.000 -0.671 0.000 1.243 32 I HN 0.359 nan 8.210 nan 0.000 0.425 33 E N 3.544 123.535 120.200 -0.348 0.000 2.624 33 E HA 0.082 4.432 4.350 -0.000 0.000 0.210 33 E C 0.237 176.775 176.600 -0.104 0.000 0.997 33 E CA 0.100 56.403 56.400 -0.161 0.000 0.999 33 E CB 0.125 29.789 29.700 -0.060 0.000 1.040 33 E HN 0.842 nan 8.360 nan 0.000 0.469 34 H N -1.908 117.128 119.070 -0.057 0.000 2.592 34 H HA 0.446 5.002 4.556 -0.000 0.000 0.279 34 H C 0.556 175.850 175.328 -0.057 0.000 1.089 34 H CA -0.234 55.782 56.048 -0.054 0.000 1.150 34 H CB 0.786 30.497 29.762 -0.085 0.000 1.575 34 H HN -0.052 nan 8.280 nan 0.000 0.547 35 G N 1.314 110.105 108.800 -0.015 0.000 2.552 35 G HA2 0.498 4.458 3.960 -0.000 0.000 0.324 35 G HA3 0.498 4.458 3.960 -0.000 0.000 0.324 35 G C -0.430 174.501 174.900 0.053 0.000 1.217 35 G CA -0.219 44.916 45.100 0.057 0.000 0.989 35 G HN 0.267 nan 8.290 nan 0.000 0.490 36 V N -2.222 117.735 119.914 0.071 0.000 3.001 36 V HA 0.763 4.883 4.120 -0.000 0.000 0.314 36 V C -0.544 175.587 176.094 0.062 0.000 1.099 36 V CA -1.237 61.100 62.300 0.061 0.000 0.989 36 V CB 1.825 33.684 31.823 0.060 0.000 1.040 36 V HN 0.628 nan 8.190 nan 0.000 0.434 37 I N 2.849 123.455 120.570 0.059 0.000 2.354 37 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 37 I C -0.507 175.660 176.117 0.082 0.000 0.989 37 I CA -0.469 60.863 61.300 0.054 0.000 1.188 37 I CB 1.658 39.677 38.000 0.032 0.000 1.342 37 I HN 0.474 nan 8.210 nan 0.000 0.457 38 L N 5.986 127.258 121.223 0.083 0.000 2.334 38 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 38 L C 0.082 177.061 176.870 0.182 0.000 1.036 38 L CA -0.861 54.037 54.840 0.097 0.000 0.807 38 L CB 1.460 43.542 42.059 0.039 0.000 1.231 38 L HN 0.506 nan 8.230 nan 0.000 0.438 39 K N 1.980 122.480 120.400 0.165 0.000 2.285 39 K HA 0.314 4.634 4.320 -0.000 0.000 0.286 39 K C -0.886 175.714 176.600 0.000 0.000 1.072 39 K CA -0.540 55.785 56.287 0.062 0.000 0.913 39 K CB 1.037 33.555 32.500 0.030 0.000 1.067 39 K HN 0.353 nan 8.250 nan 0.000 0.479 40 V N 5.853 125.754 119.914 -0.022 0.000 2.479 40 V HA -0.044 4.076 4.120 -0.000 0.000 0.281 40 V C 1.217 177.370 176.094 0.100 0.000 1.031 40 V CA -0.113 62.198 62.300 0.019 0.000 1.038 40 V CB 1.142 32.943 31.823 -0.037 0.000 0.981 40 V HN 0.738 nan 8.190 nan 0.000 0.478 41 V N 3.774 123.743 119.914 0.091 0.000 2.436 41 V HA 0.068 4.188 4.120 -0.000 0.000 0.240 41 V C 0.898 177.135 176.094 0.239 0.000 1.040 41 V CA 1.434 63.833 62.300 0.164 0.000 1.052 41 V CB 0.577 32.472 31.823 0.121 0.000 0.707 41 V HN 0.942 nan 8.190 nan 0.000 0.469 42 S N -1.286 114.504 115.700 0.150 0.000 2.549 42 S HA 0.676 5.146 4.470 -0.000 0.000 0.280 42 S C -0.648 173.980 174.600 0.046 0.000 1.109 42 S CA -0.438 57.856 58.200 0.157 0.000 0.905 42 S CB 2.338 65.624 63.200 0.143 0.000 1.081 42 S HN 0.209 nan 8.310 nan 0.000 0.477 43 T N 1.958 116.526 114.554 0.024 0.000 3.237 43 T HA 0.474 4.824 4.350 -0.000 0.000 0.319 43 T C -1.706 172.965 174.700 -0.047 0.000 1.037 43 T CA -0.661 61.424 62.100 -0.024 0.000 1.048 43 T CB 0.370 69.218 68.868 -0.033 0.000 1.081 43 T HN 0.718 nan 8.240 nan 0.000 0.455 44 N N 3.700 122.346 118.700 -0.090 0.000 2.485 44 N HA 0.596 5.336 4.740 -0.000 0.000 0.280 44 N C -0.492 174.891 175.510 -0.212 0.000 1.205 44 N CA -0.731 52.240 53.050 -0.132 0.000 0.959 44 N CB 1.122 39.528 38.487 -0.134 0.000 1.206 44 N HN 0.581 nan 8.380 nan 0.000 0.545 45 I N 0.296 120.691 120.570 -0.291 0.000 2.359 45 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 45 I C 0.129 175.972 176.117 -0.456 0.000 0.987 45 I CA -0.684 60.351 61.300 -0.441 0.000 1.225 45 I CB 1.330 38.910 38.000 -0.700 0.000 1.366 45 I HN 0.324 nan 8.210 nan 0.000 0.466 46 C N 4.075 123.202 119.300 -0.288 0.000 2.470 46 C HA 0.583 5.043 4.460 -0.000 0.000 0.341 46 C C 1.858 176.914 174.990 0.110 0.000 1.190 46 C CA -0.186 58.773 59.018 -0.098 0.000 1.904 46 C CB 1.068 28.805 27.740 -0.004 0.000 2.354 46 C HN 1.019 nan 8.230 nan 0.000 0.509 47 G N 1.902 110.829 108.800 0.213 0.000 2.450 47 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 47 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 47 G C 1.561 176.396 174.900 -0.107 0.000 1.130 47 G CA 1.342 46.490 45.100 0.080 0.000 0.760 47 G HN 0.771 nan 8.290 nan 0.000 0.557 48 S N 0.885 116.614 115.700 0.049 0.000 2.382 48 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 48 S C 1.968 176.564 174.600 -0.007 0.000 1.027 48 S CA 1.306 59.556 58.200 0.083 0.000 0.991 48 S CB -0.211 63.014 63.200 0.042 0.000 0.823 48 S HN 0.390 nan 8.310 nan 0.000 0.469 49 D N 1.198 121.631 120.400 0.055 0.000 2.117 49 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 49 D C 2.020 178.389 176.300 0.115 0.000 0.987 49 D CA 0.890 54.945 54.000 0.093 0.000 0.829 49 D CB -0.434 40.477 40.800 0.184 0.000 0.961 49 D HN 0.484 nan 8.370 nan 0.000 0.460 50 Q N -0.125 119.729 119.800 0.089 0.000 2.124 50 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 50 Q C 1.931 177.904 176.000 -0.046 0.000 0.977 50 Q CA 1.148 56.977 55.803 0.042 0.000 0.850 50 Q CB 0.083 28.791 28.738 -0.051 0.000 0.901 50 Q HN 0.408 nan 8.270 nan 0.000 0.429 51 H N -0.121 118.932 119.070 -0.027 0.000 2.353 51 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 51 H C 2.076 177.385 175.328 -0.032 0.000 1.090 51 H CA 1.687 57.711 56.048 -0.041 0.000 1.327 51 H CB -0.215 29.576 29.762 0.049 0.000 1.383 51 H HN 0.396 nan 8.280 nan 0.000 0.508 52 M N -0.103 119.509 119.600 0.019 0.000 2.099 52 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 52 M C 2.513 178.599 176.300 -0.356 0.000 1.067 52 M CA 1.043 56.232 55.300 -0.184 0.000 1.124 52 M CB -0.147 32.280 32.600 -0.288 0.000 1.353 52 M HN -0.010 nan 8.290 nan 0.000 0.410 53 V N 0.182 119.954 119.914 -0.237 0.000 2.626 53 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 53 V C 2.082 178.207 176.094 0.051 0.000 1.067 53 V CA 1.554 63.769 62.300 -0.142 0.000 1.081 53 V CB -0.797 31.025 31.823 -0.001 0.000 0.686 53 V HN 0.424 nan 8.190 nan 0.000 0.468 54 R N 0.120 120.643 120.500 0.039 0.000 2.316 54 R HA 0.113 4.453 4.340 -0.000 0.000 0.202 54 R C 1.624 177.978 176.300 0.091 0.000 1.029 54 R CA 0.662 56.800 56.100 0.063 0.000 1.018 54 R CB -0.171 30.149 30.300 0.033 0.000 0.888 54 R HN 0.598 nan 8.270 nan 0.000 0.471 55 G N 1.397 110.257 108.800 0.101 0.000 2.160 55 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 55 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 55 G C 0.479 175.451 174.900 0.121 0.000 1.022 55 G CA -0.108 45.073 45.100 0.135 0.000 0.741 55 G HN 0.188 nan 8.290 nan 0.000 0.508 56 R N 0.215 120.798 120.500 0.138 0.000 2.388 56 R HA 0.238 4.578 4.340 -0.000 0.000 0.247 56 R C 1.244 177.687 176.300 0.239 0.000 0.931 56 R CA 1.032 57.267 56.100 0.225 0.000 1.082 56 R CB -0.266 30.190 30.300 0.260 0.000 1.135 56 R HN 0.854 nan 8.270 nan 0.000 0.525 57 T N -4.160 110.469 114.554 0.125 0.000 2.716 57 T HA 0.201 4.551 4.350 -0.000 0.000 0.286 57 T C 0.760 175.492 174.700 0.052 0.000 1.052 57 T CA -0.471 61.663 62.100 0.056 0.000 1.024 57 T CB 1.810 70.697 68.868 0.033 0.000 1.349 57 T HN -0.001 nan 8.240 nan 0.000 0.525 58 T N -1.189 113.389 114.554 0.039 0.000 3.235 58 T HA 0.551 4.901 4.350 -0.000 0.000 0.251 58 T C 0.927 175.672 174.700 0.076 0.000 1.060 58 T CA -0.054 62.080 62.100 0.056 0.000 0.949 58 T CB -0.909 67.984 68.868 0.042 0.000 1.020 58 T HN 1.049 nan 8.240 nan 0.000 0.564 59 A N 1.269 124.128 122.820 0.065 0.000 2.565 59 A HA 0.348 4.668 4.320 -0.000 0.000 0.237 59 A C 0.395 178.100 177.584 0.200 0.000 1.053 59 A CA -0.124 51.961 52.037 0.080 0.000 0.755 59 A CB -0.016 18.943 19.000 -0.068 0.000 0.980 59 A HN 0.546 nan 8.150 nan 0.000 0.506 60 Q N 1.551 121.468 119.800 0.196 0.000 2.230 60 Q HA 0.486 4.826 4.340 -0.000 0.000 0.253 60 Q C -0.411 175.725 176.000 0.226 0.000 0.919 60 Q CA -0.384 55.532 55.803 0.187 0.000 0.908 60 Q CB 1.451 30.252 28.738 0.105 0.000 1.245 60 Q HN 0.605 nan 8.270 nan 0.000 0.437 61 V N 3.723 123.682 119.914 0.076 0.000 2.681 61 V HA 0.187 4.307 4.120 -0.000 0.000 0.306 61 V C 1.386 177.473 176.094 -0.012 0.000 1.077 61 V CA 2.188 64.419 62.300 -0.114 0.000 1.224 61 V CB 0.156 31.878 31.823 -0.168 0.000 0.879 61 V HN 1.058 nan 8.190 nan 0.000 0.494 62 G N 3.821 112.616 108.800 -0.008 0.000 2.201 62 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 62 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 62 G C -0.123 174.829 174.900 0.088 0.000 0.994 62 G CA -0.028 45.089 45.100 0.029 0.000 0.644 62 G HN 0.854 nan 8.290 nan 0.000 0.508 63 L N 2.446 123.765 121.223 0.160 0.000 2.559 63 L HA 0.511 4.851 4.340 -0.000 0.000 0.274 63 L C 0.738 177.696 176.870 0.146 0.000 1.205 63 L CA -0.023 54.917 54.840 0.166 0.000 0.907 63 L CB 0.982 43.164 42.059 0.205 0.000 1.153 63 L HN 0.151 nan 8.230 nan 0.000 0.490 64 V N 7.369 127.360 119.914 0.128 0.000 2.455 64 V HA 0.181 4.301 4.120 -0.000 0.000 0.273 64 V C 0.667 176.850 176.094 0.148 0.000 1.045 64 V CA -0.342 62.030 62.300 0.121 0.000 0.976 64 V CB 0.655 32.547 31.823 0.115 0.000 0.993 64 V HN 0.634 nan 8.190 nan 0.000 0.475 65 L N 3.956 125.258 121.223 0.131 0.000 2.416 65 L HA 0.887 5.227 4.340 -0.000 0.000 0.262 65 L C 0.683 177.653 176.870 0.168 0.000 1.093 65 L CA -0.050 54.885 54.840 0.158 0.000 0.801 65 L CB 1.373 43.517 42.059 0.141 0.000 1.191 65 L HN 0.876 nan 8.230 nan 0.000 0.459 66 G N 0.657 109.573 108.800 0.194 0.000 3.313 66 G HA2 0.007 3.967 3.960 -0.000 0.000 0.659 66 G HA3 0.007 3.967 3.960 -0.000 0.000 0.659 66 G C -0.614 174.406 174.900 0.200 0.000 1.286 66 G CA -0.394 44.768 45.100 0.103 0.000 1.077 66 G HN 0.991 nan 8.290 nan 0.000 0.551 67 H N 0.273 119.465 119.070 0.203 0.000 2.865 67 H HA 0.352 4.908 4.556 -0.000 0.000 0.247 67 H C -0.265 175.207 175.328 0.239 0.000 1.181 67 H CA -0.050 56.191 56.048 0.323 0.000 0.975 67 H CB 0.845 30.890 29.762 0.471 0.000 1.899 67 H HN 0.495 nan 8.280 nan 0.000 0.651 68 E N 2.129 122.282 120.200 -0.078 0.000 3.167 68 E HA 0.359 4.709 4.350 -0.000 0.000 0.212 68 E C -0.771 175.813 176.600 -0.026 0.000 1.143 68 E CA -0.243 56.142 56.400 -0.026 0.000 1.002 68 E CB 1.238 30.859 29.700 -0.132 0.000 1.315 68 E HN 0.341 nan 8.360 nan 0.000 0.422 69 I N 0.816 121.376 120.570 -0.017 0.000 2.460 69 I HA 0.320 4.490 4.170 -0.000 0.000 0.298 69 I C 0.096 176.193 176.117 -0.032 0.000 0.989 69 I CA -0.427 60.842 61.300 -0.052 0.000 1.173 69 I CB 2.054 39.974 38.000 -0.133 0.000 1.338 69 I HN 0.043 nan 8.210 nan 0.000 0.456 70 T N 3.681 118.222 114.554 -0.023 0.000 2.848 70 T HA 0.759 5.109 4.350 -0.000 0.000 0.285 70 T C -0.113 174.584 174.700 -0.005 0.000 0.995 70 T CA -0.743 61.346 62.100 -0.019 0.000 0.970 70 T CB 1.820 70.671 68.868 -0.028 0.000 0.976 70 T HN 0.908 nan 8.240 nan 0.000 0.441 71 G N 1.111 109.909 108.800 -0.004 0.000 2.645 71 G HA2 0.633 4.593 3.960 -0.000 0.000 0.292 71 G HA3 0.633 4.593 3.960 -0.000 0.000 0.292 71 G C -1.908 173.003 174.900 0.018 0.000 1.415 71 G CA -0.680 44.428 45.100 0.013 0.000 0.785 71 G HN 0.672 nan 8.290 nan 0.000 0.483 72 E N -0.123 120.095 120.200 0.030 0.000 2.171 72 E HA 0.503 4.853 4.350 -0.000 0.000 0.271 72 E C -0.561 176.067 176.600 0.046 0.000 0.916 72 E CA -0.634 55.786 56.400 0.032 0.000 0.774 72 E CB 1.954 31.673 29.700 0.032 0.000 1.128 72 E HN 0.213 nan 8.360 nan 0.000 0.403 73 V N 7.158 127.096 119.914 0.040 0.000 2.450 73 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 73 V C 1.107 177.235 176.094 0.057 0.000 1.019 73 V CA 0.653 62.982 62.300 0.049 0.000 1.062 73 V CB 0.120 31.966 31.823 0.039 0.000 0.979 73 V HN 0.688 nan 8.190 nan 0.000 0.477 74 I N 1.195 121.812 120.570 0.078 0.000 4.288 74 I HA 0.547 4.717 4.170 -0.000 0.000 0.331 74 I C 0.561 176.720 176.117 0.070 0.000 1.322 74 I CA 0.213 61.561 61.300 0.080 0.000 1.149 74 I CB 0.572 38.643 38.000 0.118 0.000 1.112 74 I HN 0.591 nan 8.210 nan 0.000 0.403 75 E N 2.753 122.995 120.200 0.070 0.000 2.335 75 E HA 0.412 4.761 4.350 -0.000 0.000 0.280 75 E C -1.491 175.139 176.600 0.051 0.000 0.918 75 E CA -0.774 55.662 56.400 0.059 0.000 0.765 75 E CB 1.993 31.738 29.700 0.075 0.000 1.218 75 E HN 0.339 nan 8.360 nan 0.000 0.425 76 K N 1.681 122.105 120.400 0.040 0.000 2.375 76 K HA 0.691 5.011 4.320 -0.000 0.000 0.249 76 K C 0.140 176.756 176.600 0.027 0.000 0.942 76 K CA -0.990 55.320 56.287 0.037 0.000 0.806 76 K CB 1.956 34.479 32.500 0.039 0.000 1.227 76 K HN 0.420 nan 8.250 nan 0.000 0.430 77 G N 1.233 110.046 108.800 0.020 0.000 2.667 77 G HA2 0.050 4.010 3.960 -0.000 0.000 0.250 77 G HA3 0.050 4.010 3.960 -0.000 0.000 0.250 77 G C 0.239 175.148 174.900 0.015 0.000 1.212 77 G CA -0.713 44.389 45.100 0.003 0.000 0.874 77 G HN 0.729 nan 8.290 nan 0.000 0.561 78 R N -0.545 119.960 120.500 0.008 0.000 2.193 78 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 78 R C 0.534 176.851 176.300 0.028 0.000 1.110 78 R CA 1.181 57.290 56.100 0.016 0.000 0.988 78 R CB 0.195 30.501 30.300 0.010 0.000 0.871 78 R HN 0.406 nan 8.270 nan 0.000 0.458 79 D N -0.251 120.172 120.400 0.038 0.000 2.368 79 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 79 D C -0.405 175.941 176.300 0.077 0.000 1.112 79 D CA 0.146 54.182 54.000 0.060 0.000 0.834 79 D CB 0.650 41.497 40.800 0.078 0.000 0.953 79 D HN -0.119 nan 8.370 nan 0.000 0.505 80 V N 1.715 121.670 119.914 0.068 0.000 2.427 80 V HA 0.052 4.172 4.120 -0.000 0.000 0.268 80 V C 1.319 177.448 176.094 0.058 0.000 1.046 80 V CA 0.193 62.537 62.300 0.074 0.000 0.970 80 V CB 1.377 33.240 31.823 0.067 0.000 1.001 80 V HN 0.026 nan 8.190 nan 0.000 0.476 81 E N 2.950 123.185 120.200 0.059 0.000 2.307 81 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 81 E C 0.720 177.344 176.600 0.040 0.000 0.975 81 E CA 0.289 56.716 56.400 0.046 0.000 0.878 81 E CB 0.267 29.995 29.700 0.046 0.000 0.845 81 E HN 0.646 nan 8.360 nan 0.000 0.488 82 N N -0.158 118.568 118.700 0.044 0.000 2.184 82 N HA 0.091 4.831 4.740 -0.000 0.000 0.206 82 N C -0.429 175.099 175.510 0.030 0.000 1.151 82 N CA 0.250 53.321 53.050 0.034 0.000 0.878 82 N CB 1.037 39.544 38.487 0.035 0.000 1.014 82 N HN -0.007 nan 8.380 nan 0.000 0.512 83 L N 1.073 122.316 121.223 0.034 0.000 2.334 83 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 83 L C 0.085 176.972 176.870 0.028 0.000 1.013 83 L CA -0.403 54.455 54.840 0.030 0.000 0.816 83 L CB 1.695 43.776 42.059 0.036 0.000 1.278 83 L HN -0.099 nan 8.230 nan 0.000 0.431 84 Q N 1.485 121.299 119.800 0.024 0.000 2.348 84 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 84 Q C -0.381 175.633 176.000 0.023 0.000 1.067 84 Q CA -1.022 54.794 55.803 0.022 0.000 0.839 84 Q CB 2.915 31.663 28.738 0.018 0.000 1.354 84 Q HN 0.314 nan 8.270 nan 0.000 0.447 85 I N 1.212 121.796 120.570 0.024 0.000 2.752 85 I HA 0.016 4.186 4.170 -0.000 0.000 0.289 85 I C 1.473 177.603 176.117 0.022 0.000 1.197 85 I CA 1.575 62.891 61.300 0.026 0.000 1.432 85 I CB -0.657 37.358 38.000 0.024 0.000 1.359 85 I HN 0.975 nan 8.210 nan 0.000 0.571 86 G N 5.055 113.870 108.800 0.025 0.000 2.234 86 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.235 86 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.235 86 G C 0.140 175.051 174.900 0.017 0.000 0.997 86 G CA -0.288 44.824 45.100 0.020 0.000 0.623 86 G HN 0.541 nan 8.290 nan 0.000 0.514 87 D N 0.660 121.071 120.400 0.017 0.000 2.443 87 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 87 D C 0.646 176.953 176.300 0.010 0.000 1.136 87 D CA 0.067 54.074 54.000 0.012 0.000 0.879 87 D CB 0.966 41.773 40.800 0.013 0.000 1.195 87 D HN 0.268 nan 8.370 nan 0.000 0.443 88 L N 2.725 123.950 121.223 0.002 0.000 2.289 88 L HA 0.408 4.748 4.340 -0.000 0.000 0.285 88 L C -0.463 176.402 176.870 -0.008 0.000 1.049 88 L CA -0.599 54.239 54.840 -0.003 0.000 0.804 88 L CB 1.107 43.158 42.059 -0.012 0.000 1.195 88 L HN 0.197 nan 8.230 nan 0.000 0.428 89 V N 1.119 121.029 119.914 -0.007 0.000 3.007 89 V HA 0.574 4.694 4.120 -0.000 0.000 0.311 89 V C -0.473 175.612 176.094 -0.016 0.000 1.120 89 V CA -0.729 61.565 62.300 -0.011 0.000 0.980 89 V CB 1.873 33.695 31.823 -0.002 0.000 1.033 89 V HN 0.750 nan 8.190 nan 0.000 0.429 90 S N 2.027 117.716 115.700 -0.018 0.000 2.480 90 S HA 0.706 5.176 4.470 -0.000 0.000 0.286 90 S C -0.523 174.073 174.600 -0.007 0.000 1.180 90 S CA -0.445 57.746 58.200 -0.014 0.000 1.075 90 S CB 1.120 64.311 63.200 -0.015 0.000 0.996 90 S HN 1.034 nan 8.310 nan 0.000 0.487 91 V N 7.875 127.790 119.914 0.001 0.000 2.350 91 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 91 V C -2.193 173.946 176.094 0.076 0.000 1.028 91 V CA -2.031 60.279 62.300 0.018 0.000 0.860 91 V CB 0.929 32.725 31.823 -0.045 0.000 0.990 91 V HN 0.749 nan 8.190 nan 0.000 0.453 92 P HA 0.026 nan 4.420 nan 0.000 0.267 92 P C 0.666 178.082 177.300 0.192 0.000 1.200 92 P CA -0.120 63.017 63.100 0.061 0.000 0.772 92 P CB 0.324 31.981 31.700 -0.071 0.000 0.855 93 F N 1.447 121.514 119.950 0.195 0.000 2.365 93 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 93 F C 0.104 175.997 175.800 0.155 0.000 1.090 93 F CA -0.021 58.162 58.000 0.306 0.000 1.408 93 F CB -1.463 37.749 39.000 0.354 0.000 1.060 93 F HN 0.106 nan 8.300 nan 0.000 0.534 94 N N 1.055 119.430 118.700 -0.542 0.000 2.497 94 N HA 0.307 5.047 4.740 -0.000 0.000 0.268 94 N C -1.109 174.217 175.510 -0.307 0.000 1.171 94 N CA -0.346 52.412 53.050 -0.488 0.000 0.948 94 N CB 1.550 39.715 38.487 -0.537 0.000 1.069 94 N HN 0.009 nan 8.380 nan 0.000 0.460 95 V N 1.503 121.157 119.914 -0.434 0.000 2.389 95 V HA 0.565 4.685 4.120 -0.000 0.000 0.264 95 V C 0.247 176.136 176.094 -0.342 0.000 1.049 95 V CA -0.399 61.567 62.300 -0.557 0.000 0.932 95 V CB 0.023 31.203 31.823 -1.073 0.000 1.011 95 V HN 0.829 nan 8.190 nan 0.000 0.475 96 A N 3.685 126.387 122.820 -0.196 0.000 2.401 96 A HA 0.570 4.890 4.320 -0.000 0.000 0.310 96 A C 0.763 178.196 177.584 -0.251 0.000 1.075 96 A CA -0.065 51.895 52.037 -0.128 0.000 0.746 96 A CB 1.541 20.582 19.000 0.068 0.000 1.277 96 A HN 1.090 nan 8.150 nan 0.000 0.425 97 C N -0.505 118.451 119.300 -0.573 0.000 2.527 97 C HA 0.513 4.973 4.460 -0.000 0.000 0.280 97 C C 1.850 176.094 174.990 -1.243 0.000 1.353 97 C CA 0.717 58.962 59.018 -1.288 0.000 1.749 97 C CB -0.640 26.441 27.740 -1.098 0.000 2.088 97 C HN 2.468 nan 8.230 nan 0.000 0.508 98 G N 0.941 108.907 108.800 -1.390 0.000 2.162 98 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 98 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 98 G C 0.696 175.041 174.900 -0.925 0.000 0.976 98 G CA 0.596 44.462 45.100 -2.057 0.000 0.655 98 G HN 0.665 nan 8.290 nan 0.000 0.533 99 R N -0.703 119.404 120.500 -0.655 0.000 2.590 99 R HA 0.382 4.722 4.340 -0.000 0.000 0.410 99 R C 0.838 176.975 176.300 -0.271 0.000 1.010 99 R CA 0.331 56.199 56.100 -0.387 0.000 1.155 99 R CB 0.165 30.253 30.300 -0.354 0.000 1.455 99 R HN 0.747 nan 8.270 nan 0.000 0.567 100 C N -2.414 116.725 119.300 -0.270 0.000 2.973 100 C HA 0.492 4.952 4.460 -0.000 0.000 0.329 100 C C 1.732 176.646 174.990 -0.128 0.000 1.327 100 C CA -1.036 57.882 59.018 -0.168 0.000 1.632 100 C CB 2.147 29.797 27.740 -0.150 0.000 2.098 100 C HN 0.418 nan 8.230 nan 0.000 0.469 101 R N 1.062 121.517 120.500 -0.075 0.000 2.083 101 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 101 R C 2.094 178.385 176.300 -0.015 0.000 1.137 101 R CA 2.394 58.470 56.100 -0.040 0.000 0.951 101 R CB -0.471 29.820 30.300 -0.016 0.000 0.851 101 R HN 0.855 nan 8.270 nan 0.000 0.434 102 S N -0.014 115.681 115.700 -0.007 0.000 2.359 102 S HA -0.188 4.281 4.470 -0.000 0.000 0.224 102 S C 2.139 176.745 174.600 0.009 0.000 1.035 102 S CA 1.414 59.645 58.200 0.051 0.000 1.018 102 S CB -0.363 62.856 63.200 0.032 0.000 0.876 102 S HN 0.508 nan 8.310 nan 0.000 0.448 103 C N 1.578 120.834 119.300 -0.073 0.000 2.429 103 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 103 C C 2.554 177.510 174.990 -0.055 0.000 1.262 103 C CA 0.573 59.541 59.018 -0.084 0.000 1.733 103 C CB -1.018 26.524 27.740 -0.329 0.000 2.010 103 C HN 0.580 nan 8.230 nan 0.000 0.483 104 K N 0.652 120.989 120.400 -0.106 0.000 2.147 104 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 104 K C 1.513 178.074 176.600 -0.065 0.000 1.049 104 K CA 1.137 57.380 56.287 -0.075 0.000 0.936 104 K CB -0.165 32.285 32.500 -0.083 0.000 0.722 104 K HN 0.614 nan 8.250 nan 0.000 0.446 105 E N 0.071 120.222 120.200 -0.081 0.000 2.437 105 E HA 0.091 4.441 4.350 -0.000 0.000 0.189 105 E C -0.001 176.372 176.600 -0.378 0.000 1.054 105 E CA 0.005 56.312 56.400 -0.155 0.000 0.874 105 E CB 0.107 29.780 29.700 -0.045 0.000 1.011 105 E HN 0.216 nan 8.360 nan 0.000 0.474 106 M N -0.206 119.243 119.600 -0.252 0.000 2.943 106 M HA -0.173 4.307 4.480 -0.000 0.000 0.198 106 M C -0.492 175.617 176.300 -0.318 0.000 0.606 106 M CA 0.662 55.806 55.300 -0.261 0.000 0.744 106 M CB -1.610 30.824 32.600 -0.277 0.000 2.671 106 M HN 0.288 nan 8.290 nan 0.000 0.342 107 H N 0.811 119.861 119.070 -0.034 0.000 2.640 107 H HA 0.285 4.841 4.556 -0.000 0.000 0.220 107 H C 1.491 176.782 175.328 -0.061 0.000 1.852 107 H CA 0.861 56.883 56.048 -0.044 0.000 1.275 107 H CB -0.286 29.463 29.762 -0.022 0.000 1.675 107 H HN 0.466 nan 8.280 nan 0.000 0.523 108 T N -2.947 111.601 114.554 -0.010 0.000 3.163 108 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 108 T C 2.079 176.710 174.700 -0.115 0.000 1.156 108 T CA 0.627 62.702 62.100 -0.041 0.000 1.072 108 T CB 0.017 68.860 68.868 -0.041 0.000 0.937 108 T HN 0.444 nan 8.240 nan 0.000 0.528 109 G N 1.417 110.151 108.800 -0.110 0.000 2.623 109 G HA2 0.206 4.166 3.960 -0.000 0.000 0.214 109 G HA3 0.206 4.166 3.960 -0.000 0.000 0.214 109 G C 0.892 175.740 174.900 -0.087 0.000 1.138 109 G CA 0.544 45.555 45.100 -0.148 0.000 0.794 109 G HN 0.788 nan 8.290 nan 0.000 0.535 110 V N -1.716 118.173 119.914 -0.041 0.000 2.727 110 V HA 0.375 4.495 4.120 -0.000 0.000 0.336 110 V C 0.502 176.577 176.094 -0.032 0.000 1.228 110 V CA -1.887 60.394 62.300 -0.032 0.000 1.270 110 V CB -0.892 30.918 31.823 -0.021 0.000 1.486 110 V HN 0.151 nan 8.190 nan 0.000 0.638 111 C N 1.799 121.064 119.300 -0.058 0.000 2.611 111 C HA 0.274 4.733 4.460 -0.000 0.000 0.416 111 C C 1.744 176.701 174.990 -0.054 0.000 1.366 111 C CA 0.317 59.288 59.018 -0.077 0.000 1.761 111 C CB -0.532 27.136 27.740 -0.120 0.000 2.619 111 C HN 0.839 nan 8.230 nan 0.000 0.606 112 L N 4.597 125.785 121.223 -0.059 0.000 2.592 112 L HA 0.111 4.451 4.340 -0.000 0.000 0.227 112 L C 2.112 178.972 176.870 -0.017 0.000 1.127 112 L CA 0.977 55.798 54.840 -0.032 0.000 0.884 112 L CB -0.429 41.609 42.059 -0.036 0.000 1.065 112 L HN 0.989 nan 8.230 nan 0.000 0.457 113 T N -5.103 109.439 114.554 -0.021 0.000 2.975 113 T HA 0.037 4.387 4.350 -0.000 0.000 0.261 113 T C 1.324 176.088 174.700 0.108 0.000 0.984 113 T CA 0.550 62.664 62.100 0.023 0.000 0.911 113 T CB 0.090 68.949 68.868 -0.014 0.000 1.127 113 T HN 0.055 nan 8.240 nan 0.000 0.514 114 V N -0.792 119.198 119.914 0.127 0.000 3.541 114 V HA 0.397 4.517 4.120 -0.000 0.000 0.267 114 V C 0.364 176.690 176.094 0.386 0.000 1.213 114 V CA 0.248 62.747 62.300 0.333 0.000 1.149 114 V CB -0.886 31.072 31.823 0.225 0.000 0.822 114 V HN 0.428 nan 8.190 nan 0.000 0.462 115 N N 0.649 119.471 118.700 0.202 0.000 2.519 115 N HA 0.464 5.204 4.740 -0.000 0.000 0.286 115 N C -2.260 173.299 175.510 0.082 0.000 1.079 115 N CA -1.928 51.212 53.050 0.151 0.000 0.878 115 N CB 2.179 40.743 38.487 0.128 0.000 1.375 115 N HN -0.063 nan 8.380 nan 0.000 0.514 116 P HA 0.015 nan 4.420 nan 0.000 0.220 116 P C 0.619 177.935 177.300 0.028 0.000 1.148 116 P CA 0.932 64.053 63.100 0.035 0.000 0.803 116 P CB 0.415 32.127 31.700 0.019 0.000 0.782 117 A N -0.815 122.024 122.820 0.031 0.000 1.984 117 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 117 A C 1.124 178.720 177.584 0.021 0.000 1.173 117 A CA 0.626 52.678 52.037 0.024 0.000 0.673 117 A CB -0.280 18.737 19.000 0.028 0.000 0.830 117 A HN 0.287 nan 8.150 nan 0.000 0.453 118 R N -3.131 117.384 120.500 0.025 0.000 2.728 118 R HA 0.659 4.999 4.340 -0.000 0.000 0.274 118 R C -0.629 175.680 176.300 0.016 0.000 1.030 118 R CA -0.355 55.755 56.100 0.016 0.000 0.876 118 R CB 0.642 30.950 30.300 0.014 0.000 1.259 118 R HN 0.249 nan 8.270 nan 0.000 0.468 119 A N 0.565 123.387 122.820 0.003 0.000 2.407 119 A HA 0.635 4.955 4.320 -0.000 0.000 0.248 119 A C 0.683 178.260 177.584 -0.011 0.000 1.082 119 A CA 0.470 52.504 52.037 -0.005 0.000 0.785 119 A CB -0.304 18.687 19.000 -0.014 0.000 1.020 119 A HN 1.701 nan 8.150 nan 0.000 0.489 120 G N -0.278 108.509 108.800 -0.023 0.000 2.907 120 G HA2 0.492 4.452 3.960 -0.000 0.000 0.686 120 G HA3 0.492 4.452 3.960 -0.000 0.000 0.686 120 G C -0.130 174.746 174.900 -0.040 0.000 1.115 120 G CA -0.137 44.933 45.100 -0.050 0.000 0.760 120 G HN 2.102 nan 8.290 nan 0.000 0.620 121 G N -0.416 108.326 108.800 -0.096 0.000 2.605 121 G HA2 1.186 5.146 3.960 -0.000 0.000 0.296 121 G HA3 1.186 5.146 3.960 -0.000 0.000 0.296 121 G C -0.257 174.521 174.900 -0.203 0.000 1.304 121 G CA 0.494 45.541 45.100 -0.088 0.000 0.941 121 G HN 2.454 nan 8.290 nan 0.000 0.475 122 A N -0.423 122.301 122.820 -0.160 0.000 2.597 122 A HA 0.663 4.983 4.320 -0.000 0.000 0.292 122 A C -1.750 175.815 177.584 -0.032 0.000 1.057 122 A CA -0.854 51.092 52.037 -0.151 0.000 0.674 122 A CB 0.434 19.388 19.000 -0.078 0.000 1.278 122 A HN 0.749 nan 8.150 nan 0.000 0.416 123 Y N 0.596 121.088 120.300 0.321 0.000 2.346 123 Y HA 0.427 4.977 4.550 -0.000 0.000 0.330 123 Y C 1.609 177.757 175.900 0.414 0.000 1.178 123 Y CA 1.033 59.355 58.100 0.371 0.000 1.331 123 Y CB 0.875 39.526 38.460 0.318 0.000 1.253 123 Y HN 1.727 nan 8.280 nan 0.000 0.529 124 G N 2.055 111.143 108.800 0.480 0.000 2.395 124 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.300 124 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.300 124 G C -0.828 174.289 174.900 0.362 0.000 0.998 124 G CA 0.246 45.568 45.100 0.370 0.000 1.046 124 G HN 0.716 nan 8.290 nan 0.000 0.513 125 Y N -1.230 119.184 120.300 0.190 0.000 2.470 125 Y HA 0.461 5.010 4.550 -0.000 0.000 0.341 125 Y C 0.363 176.321 175.900 0.098 0.000 1.021 125 Y CA -1.113 57.061 58.100 0.124 0.000 1.025 125 Y CB 2.033 40.542 38.460 0.082 0.000 1.266 125 Y HN 0.415 nan 8.280 nan 0.000 0.448 126 V N 6.027 126.113 119.914 0.287 0.000 2.694 126 V HA 0.005 4.125 4.120 -0.000 0.000 0.306 126 V C -0.257 175.990 176.094 0.255 0.000 1.054 126 V CA 0.710 63.138 62.300 0.213 0.000 1.161 126 V CB 0.124 32.013 31.823 0.110 0.000 0.916 126 V HN 1.019 nan 8.190 nan 0.000 0.490 127 D N 4.981 125.475 120.400 0.156 0.000 2.708 127 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 127 D C 0.216 176.582 176.300 0.110 0.000 1.146 127 D CA 0.977 55.045 54.000 0.113 0.000 0.662 127 D CB -0.443 40.408 40.800 0.086 0.000 1.059 127 D HN 0.567 nan 8.370 nan 0.000 0.428 128 M N -1.326 118.359 119.600 0.140 0.000 2.687 128 M HA 0.271 4.750 4.480 -0.000 0.000 0.413 128 M C 1.412 177.839 176.300 0.213 0.000 1.216 128 M CA 0.765 56.137 55.300 0.120 0.000 0.871 128 M CB 0.568 33.217 32.600 0.081 0.000 1.481 128 M HN 0.268 nan 8.290 nan 0.000 0.521 129 G N 0.833 109.734 108.800 0.169 0.000 2.176 129 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 129 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 129 G C 0.024 174.910 174.900 -0.023 0.000 0.986 129 G CA 0.019 45.218 45.100 0.164 0.000 0.643 129 G HN 0.463 nan 8.290 nan 0.000 0.522 130 D N -1.669 118.760 120.400 0.047 0.000 2.870 130 D HA -0.158 4.482 4.640 -0.000 0.000 0.228 130 D C 0.217 176.468 176.300 -0.081 0.000 1.147 130 D CA 1.447 55.438 54.000 -0.015 0.000 0.757 130 D CB -1.622 39.133 40.800 -0.076 0.000 1.091 130 D HN 0.696 nan 8.370 nan 0.000 0.429 131 W N 1.092 122.436 121.300 0.074 0.000 2.266 131 W HA 0.257 4.917 4.660 -0.000 0.000 0.317 131 W C 1.154 177.785 176.519 0.187 0.000 1.310 131 W CA -0.143 57.260 57.345 0.096 0.000 1.207 131 W CB 0.577 30.024 29.460 -0.022 0.000 1.199 131 W HN -0.266 nan 8.180 nan 0.000 0.544 132 T N 3.378 118.162 114.554 0.383 0.000 2.902 132 T HA 0.223 4.572 4.350 -0.000 0.000 0.301 132 T C 0.893 175.821 174.700 0.380 0.000 1.012 132 T CA -0.044 62.237 62.100 0.302 0.000 1.151 132 T CB 0.378 69.370 68.868 0.207 0.000 0.946 132 T HN 0.632 nan 8.240 nan 0.000 0.542 133 G N 1.128 110.109 108.800 0.302 0.000 2.614 133 G HA2 0.420 4.380 3.960 -0.000 0.000 0.239 133 G HA3 0.420 4.380 3.960 -0.000 0.000 0.239 133 G C 0.806 175.814 174.900 0.180 0.000 1.240 133 G CA -0.380 44.892 45.100 0.287 0.000 0.842 133 G HN 0.922 nan 8.290 nan 0.000 0.584 134 G N -0.754 108.119 108.800 0.122 0.000 3.735 134 G HA2 0.212 4.172 3.960 -0.000 0.000 0.283 134 G HA3 0.212 4.172 3.960 -0.000 0.000 0.283 134 G C 0.492 175.396 174.900 0.007 0.000 1.007 134 G CA -0.287 44.827 45.100 0.023 0.000 0.821 134 G HN 0.560 nan 8.290 nan 0.000 0.505 135 Q N 1.165 120.985 119.800 0.034 0.000 2.837 135 Q HA 0.580 4.920 4.340 -0.000 0.000 0.235 135 Q C 0.181 176.185 176.000 0.007 0.000 1.348 135 Q CA -0.064 55.750 55.803 0.018 0.000 0.990 135 Q CB 0.470 29.244 28.738 0.059 0.000 1.570 135 Q HN 0.440 nan 8.270 nan 0.000 0.575 136 A N 0.904 123.708 122.820 -0.027 0.000 2.536 136 A HA 0.261 4.581 4.320 -0.000 0.000 0.293 136 A C -0.172 177.343 177.584 -0.115 0.000 1.119 136 A CA -0.699 51.315 52.037 -0.038 0.000 0.654 136 A CB 0.867 19.877 19.000 0.015 0.000 1.291 136 A HN 0.472 nan 8.150 nan 0.000 0.439 137 E N -1.057 119.060 120.200 -0.138 0.000 2.112 137 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 137 E C -0.705 175.605 176.600 -0.483 0.000 0.979 137 E CA 1.366 57.562 56.400 -0.339 0.000 0.814 137 E CB 0.026 29.593 29.700 -0.222 0.000 0.762 137 E HN 0.531 nan 8.360 nan 0.000 0.460 138 Y N -1.363 118.981 120.300 0.074 0.000 2.553 138 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 138 Y C -0.549 175.301 175.900 -0.084 0.000 1.019 138 Y CA -1.051 57.037 58.100 -0.021 0.000 1.032 138 Y CB 2.259 40.610 38.460 -0.182 0.000 1.284 138 Y HN -0.296 nan 8.280 nan 0.000 0.466 139 V N 2.844 122.793 119.914 0.058 0.000 3.077 139 V HA 0.503 4.623 4.120 -0.000 0.000 0.299 139 V C -1.917 174.192 176.094 0.024 0.000 1.276 139 V CA -0.794 61.516 62.300 0.018 0.000 0.993 139 V CB 2.301 34.110 31.823 -0.023 0.000 1.076 139 V HN 0.675 nan 8.190 nan 0.000 0.434 140 L N 6.253 127.522 121.223 0.078 0.000 2.326 140 L HA 0.779 5.119 4.340 -0.000 0.000 0.278 140 L C -0.838 176.150 176.870 0.196 0.000 1.092 140 L CA 0.363 55.280 54.840 0.128 0.000 0.810 140 L CB 1.610 43.778 42.059 0.182 0.000 1.153 140 L HN 0.497 nan 8.230 nan 0.000 0.439 141 V N 7.083 127.093 119.914 0.159 0.000 2.444 141 V HA 0.530 4.650 4.120 -0.000 0.000 0.294 141 V C -2.107 174.089 176.094 0.170 0.000 1.022 141 V CA -1.255 61.166 62.300 0.201 0.000 0.850 141 V CB 1.477 33.369 31.823 0.115 0.000 0.992 141 V HN 0.782 nan 8.190 nan 0.000 0.426 142 P HA 0.277 nan 4.420 nan 0.000 0.278 142 P C -0.614 176.792 177.300 0.176 0.000 1.266 142 P CA -0.295 62.864 63.100 0.099 0.000 0.807 142 P CB 0.454 32.121 31.700 -0.053 0.000 1.094 143 Y N -1.550 118.924 120.300 0.290 0.000 3.001 143 Y HA -0.258 4.292 4.550 -0.000 0.000 0.207 143 Y C 1.794 177.761 175.900 0.113 0.000 1.231 143 Y CA 0.179 58.303 58.100 0.040 0.000 1.024 143 Y CB -2.499 35.889 38.460 -0.120 0.000 1.267 143 Y HN 0.450 nan 8.280 nan 0.000 0.501 144 A N -0.196 122.754 122.820 0.216 0.000 1.978 144 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 144 A C 1.976 179.638 177.584 0.131 0.000 1.170 144 A CA 1.966 54.093 52.037 0.150 0.000 0.636 144 A CB -0.205 18.863 19.000 0.113 0.000 0.810 144 A HN 0.582 nan 8.150 nan 0.000 0.448 145 D N -1.941 118.550 120.400 0.151 0.000 2.312 145 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 145 D C 1.295 177.692 176.300 0.162 0.000 0.964 145 D CA 0.719 54.795 54.000 0.126 0.000 0.877 145 D CB -0.107 40.768 40.800 0.124 0.000 0.924 145 D HN 0.529 nan 8.370 nan 0.000 0.515 146 F N 1.186 121.152 119.950 0.028 0.000 2.298 146 F HA 0.100 4.627 4.527 -0.000 0.000 0.282 146 F C 1.881 177.668 175.800 -0.023 0.000 1.045 146 F CA 0.540 58.529 58.000 -0.018 0.000 1.280 146 F CB -0.039 38.927 39.000 -0.057 0.000 1.114 146 F HN -0.215 nan 8.300 nan 0.000 0.546 147 N N 0.957 119.676 118.700 0.031 0.000 2.216 147 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 147 N C 0.471 175.918 175.510 -0.104 0.000 1.017 147 N CA 0.673 53.663 53.050 -0.099 0.000 0.861 147 N CB -0.304 38.215 38.487 0.054 0.000 0.986 147 N HN 0.219 nan 8.380 nan 0.000 0.428 148 L N 1.559 122.761 121.223 -0.034 0.000 2.397 148 L HA 0.160 4.500 4.340 -0.000 0.000 0.271 148 L C -0.042 176.794 176.870 -0.056 0.000 1.148 148 L CA -0.563 54.260 54.840 -0.028 0.000 0.825 148 L CB 0.695 42.758 42.059 0.007 0.000 1.117 148 L HN 0.046 nan 8.230 nan 0.000 0.456 149 L N 4.172 125.366 121.223 -0.048 0.000 2.276 149 L HA 0.328 4.668 4.340 -0.000 0.000 0.286 149 L C -0.073 176.780 176.870 -0.030 0.000 1.024 149 L CA -0.198 54.612 54.840 -0.050 0.000 0.826 149 L CB 0.974 43.002 42.059 -0.052 0.000 1.211 149 L HN 0.403 nan 8.230 nan 0.000 0.422 150 K N 4.752 125.137 120.400 -0.025 0.000 2.368 150 K HA 0.372 4.692 4.320 -0.000 0.000 0.282 150 K C -0.732 175.858 176.600 -0.018 0.000 1.035 150 K CA -0.250 56.028 56.287 -0.015 0.000 0.973 150 K CB 0.445 32.940 32.500 -0.009 0.000 0.957 150 K HN 0.705 nan 8.250 nan 0.000 0.474 151 L N 5.761 126.973 121.223 -0.019 0.000 2.439 151 L HA 0.404 4.744 4.340 -0.000 0.000 0.259 151 L C -1.803 175.054 176.870 -0.023 0.000 1.129 151 L CA -2.388 52.437 54.840 -0.025 0.000 0.803 151 L CB 0.716 42.755 42.059 -0.034 0.000 1.161 151 L HN 0.614 nan 8.230 nan 0.000 0.462 152 P HA 0.004 nan 4.420 nan 0.000 0.271 152 P C -1.138 176.144 177.300 -0.031 0.000 1.238 152 P CA -0.442 62.640 63.100 -0.029 0.000 0.794 152 P CB 0.243 31.917 31.700 -0.043 0.000 0.959 153 D N 0.426 120.809 120.400 -0.029 0.000 2.730 153 D HA -0.108 4.532 4.640 -0.000 0.000 0.225 153 D C 1.519 177.801 176.300 -0.031 0.000 1.107 153 D CA 0.552 54.536 54.000 -0.026 0.000 0.837 153 D CB 0.185 40.969 40.800 -0.027 0.000 1.171 153 D HN 0.314 nan 8.370 nan 0.000 0.498 154 R N 1.892 122.378 120.500 -0.023 0.000 2.227 154 R HA -0.289 4.051 4.340 -0.000 0.000 0.246 154 R C 1.162 177.444 176.300 -0.030 0.000 1.119 154 R CA 2.371 58.458 56.100 -0.021 0.000 0.930 154 R CB -0.038 30.256 30.300 -0.010 0.000 0.912 154 R HN 0.525 nan 8.270 nan 0.000 0.435 155 D N -0.263 120.120 120.400 -0.029 0.000 2.092 155 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 155 D C 1.902 178.173 176.300 -0.049 0.000 0.994 155 D CA 1.426 55.407 54.000 -0.032 0.000 0.828 155 D CB -0.223 40.560 40.800 -0.029 0.000 0.963 155 D HN 0.358 nan 8.370 nan 0.000 0.450 156 K N 0.622 120.986 120.400 -0.060 0.000 2.032 156 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 156 K C 2.216 178.766 176.600 -0.083 0.000 1.048 156 K CA 1.183 57.422 56.287 -0.080 0.000 0.927 156 K CB -0.183 32.258 32.500 -0.098 0.000 0.712 156 K HN 0.037 nan 8.250 nan 0.000 0.441 157 A N 1.463 124.238 122.820 -0.075 0.000 1.865 157 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 157 A C 2.131 179.654 177.584 -0.102 0.000 1.191 157 A CA 1.704 53.692 52.037 -0.081 0.000 0.623 157 A CB -0.403 18.557 19.000 -0.066 0.000 0.826 157 A HN 0.163 nan 8.150 nan 0.000 0.444 158 M N -0.430 119.117 119.600 -0.089 0.000 2.296 158 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 158 M C 1.803 178.032 176.300 -0.119 0.000 1.064 158 M CA 1.102 56.334 55.300 -0.113 0.000 1.109 158 M CB -1.427 31.143 32.600 -0.050 0.000 1.396 158 M HN 0.536 nan 8.290 nan 0.000 0.430 159 E N 0.195 120.346 120.200 -0.083 0.000 2.153 159 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 159 E C 1.056 177.600 176.600 -0.092 0.000 0.988 159 E CA 0.800 57.158 56.400 -0.070 0.000 0.811 159 E CB 0.109 29.773 29.700 -0.060 0.000 0.746 159 E HN 0.374 nan 8.360 nan 0.000 0.466 160 K N 0.538 120.871 120.400 -0.112 0.000 2.498 160 K HA 0.080 4.400 4.320 -0.000 0.000 0.207 160 K C 1.272 177.776 176.600 -0.160 0.000 1.033 160 K CA -0.143 56.076 56.287 -0.113 0.000 1.138 160 K CB 0.459 32.905 32.500 -0.091 0.000 0.860 160 K HN 0.070 nan 8.250 nan 0.000 0.490 161 I N 1.700 122.117 120.570 -0.255 0.000 2.335 161 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 161 I C 1.917 177.835 176.117 -0.332 0.000 1.129 161 I CA 1.606 62.678 61.300 -0.381 0.000 1.402 161 I CB 0.074 37.619 38.000 -0.758 0.000 1.069 161 I HN 0.082 nan 8.210 nan 0.000 0.424 162 R N 0.190 120.541 120.500 -0.248 0.000 2.115 162 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 162 R C 1.805 178.052 176.300 -0.088 0.000 1.111 162 R CA 1.551 57.572 56.100 -0.131 0.000 0.976 162 R CB -0.390 29.875 30.300 -0.058 0.000 0.870 162 R HN 0.492 nan 8.270 nan 0.000 0.445 163 D N 0.509 120.858 120.400 -0.084 0.000 2.149 163 D HA -0.065 4.575 4.640 -0.000 0.000 0.206 163 D C 1.937 178.204 176.300 -0.055 0.000 0.967 163 D CA 0.917 54.886 54.000 -0.052 0.000 0.848 163 D CB 0.071 40.846 40.800 -0.041 0.000 0.998 163 D HN 0.177 nan 8.370 nan 0.000 0.474 164 L N 0.803 121.978 121.223 -0.080 0.000 2.201 164 L HA -0.098 4.241 4.340 -0.000 0.000 0.212 164 L C 2.548 179.381 176.870 -0.062 0.000 1.105 164 L CA 0.761 55.560 54.840 -0.069 0.000 0.775 164 L CB -0.417 41.589 42.059 -0.087 0.000 0.913 164 L HN 0.027 nan 8.230 nan 0.000 0.440 165 T N -1.441 113.064 114.554 -0.081 0.000 3.007 165 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 165 T C 1.683 176.367 174.700 -0.025 0.000 1.107 165 T CA 0.952 63.018 62.100 -0.057 0.000 1.118 165 T CB -0.262 68.567 68.868 -0.066 0.000 0.889 165 T HN 0.458 nan 8.240 nan 0.000 0.506 166 C N 0.743 120.032 119.300 -0.018 0.000 2.562 166 C HA 0.340 4.800 4.460 -0.000 0.000 0.266 166 C C 2.328 177.338 174.990 0.034 0.000 1.382 166 C CA -0.247 58.775 59.018 0.007 0.000 1.742 166 C CB -1.279 26.464 27.740 0.006 0.000 1.812 166 C HN 0.556 nan 8.230 nan 0.000 0.559 167 L N 1.474 122.711 121.223 0.023 0.000 2.313 167 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 167 L C 2.601 179.516 176.870 0.074 0.000 1.119 167 L CA 1.356 56.218 54.840 0.036 0.000 0.809 167 L CB -0.404 41.660 42.059 0.008 0.000 0.933 167 L HN 0.450 nan 8.230 nan 0.000 0.449 168 S N -1.591 114.160 115.700 0.084 0.000 2.423 168 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 168 S C 1.268 176.036 174.600 0.279 0.000 1.014 168 S CA 1.380 59.666 58.200 0.144 0.000 0.965 168 S CB 0.119 63.387 63.200 0.114 0.000 0.785 168 S HN 0.580 nan 8.310 nan 0.000 0.495 169 D N 0.653 121.205 120.400 0.253 0.000 2.348 169 D HA 0.024 4.664 4.640 -0.000 0.000 0.115 169 D C 1.448 177.890 176.300 0.237 0.000 1.491 169 D CA 0.637 54.857 54.000 0.367 0.000 1.321 169 D CB -0.896 40.080 40.800 0.293 0.000 2.433 169 D HN 0.368 nan 8.370 nan 0.000 0.244 170 I N 0.559 121.212 120.570 0.138 0.000 2.315 170 I HA -0.001 4.169 4.170 -0.000 0.000 0.248 170 I C 2.281 178.464 176.117 0.110 0.000 1.117 170 I CA 0.999 62.364 61.300 0.109 0.000 1.404 170 I CB -0.282 37.754 38.000 0.059 0.000 1.071 170 I HN 0.139 nan 8.210 nan 0.000 0.419 171 L N 2.059 123.339 121.223 0.095 0.000 2.005 171 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 171 L C -0.433 176.505 176.870 0.114 0.000 1.072 171 L CA 2.045 56.937 54.840 0.086 0.000 0.744 171 L CB -1.786 40.304 42.059 0.051 0.000 0.895 171 L HN 0.103 nan 8.230 nan 0.000 0.433 172 P HA -0.107 nan 4.420 nan 0.000 0.218 172 P C 1.523 178.962 177.300 0.232 0.000 1.148 172 P CA 1.715 64.924 63.100 0.182 0.000 0.822 172 P CB -0.098 31.742 31.700 0.233 0.000 0.784 173 T N -1.205 113.495 114.554 0.243 0.000 2.737 173 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 173 T C 2.026 176.842 174.700 0.193 0.000 1.038 173 T CA 1.798 64.056 62.100 0.262 0.000 1.144 173 T CB -1.302 67.716 68.868 0.249 0.000 0.866 173 T HN 0.157 nan 8.240 nan 0.000 0.434 174 G N -0.156 108.725 108.800 0.134 0.000 2.440 174 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 174 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 174 G C 1.394 176.316 174.900 0.037 0.000 1.154 174 G CA 0.817 45.958 45.100 0.069 0.000 0.767 174 G HN 0.532 nan 8.290 nan 0.000 0.552 175 Y N 0.614 120.865 120.300 -0.081 0.000 2.145 175 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 175 Y C 2.719 178.447 175.900 -0.286 0.000 1.145 175 Y CA 2.188 60.169 58.100 -0.197 0.000 1.148 175 Y CB -0.440 37.863 38.460 -0.262 0.000 0.981 175 Y HN 0.400 nan 8.280 nan 0.000 0.507 176 H N -0.580 118.343 119.070 -0.246 0.000 2.352 176 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 176 H C 2.367 177.625 175.328 -0.117 0.000 1.097 176 H CA 1.888 57.809 56.048 -0.211 0.000 1.311 176 H CB -0.790 29.043 29.762 0.119 0.000 1.377 176 H HN 0.425 nan 8.280 nan 0.000 0.504 177 G N -0.180 108.570 108.800 -0.083 0.000 2.421 177 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 177 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 177 G C 1.913 176.693 174.900 -0.201 0.000 1.171 177 G CA 1.079 46.106 45.100 -0.121 0.000 0.775 177 G HN 0.623 nan 8.290 nan 0.000 0.543 178 A N -0.011 122.667 122.820 -0.236 0.000 1.873 178 A HA 0.122 4.442 4.320 -0.000 0.000 0.215 178 A C 2.610 179.993 177.584 -0.336 0.000 1.186 178 A CA 1.761 53.636 52.037 -0.270 0.000 0.616 178 A CB -0.671 18.157 19.000 -0.287 0.000 0.823 178 A HN 0.246 nan 8.150 nan 0.000 0.442 179 V N 0.762 120.395 119.914 -0.468 0.000 2.343 179 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 179 V C 2.968 178.873 176.094 -0.315 0.000 1.051 179 V CA 2.449 64.505 62.300 -0.406 0.000 1.036 179 V CB -1.270 30.282 31.823 -0.452 0.000 0.654 179 V HN 0.846 nan 8.190 nan 0.000 0.451 180 T N -1.486 112.848 114.554 -0.367 0.000 3.035 180 T HA 0.032 4.382 4.350 -0.000 0.000 0.268 180 T C 1.525 175.957 174.700 -0.447 0.000 1.109 180 T CA 1.040 62.873 62.100 -0.445 0.000 1.119 180 T CB -0.226 68.360 68.868 -0.470 0.000 0.900 180 T HN 0.434 nan 8.240 nan 0.000 0.503 181 A N 0.711 123.360 122.820 -0.286 0.000 2.278 181 A HA 0.606 4.926 4.320 -0.000 0.000 0.212 181 A C 1.926 179.397 177.584 -0.189 0.000 1.213 181 A CA 0.335 52.250 52.037 -0.204 0.000 0.840 181 A CB -1.161 17.749 19.000 -0.149 0.000 0.866 181 A HN 1.298 nan 8.150 nan 0.000 0.489 182 G N -1.056 107.617 108.800 -0.212 0.000 2.147 182 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 182 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 182 G C 0.187 175.008 174.900 -0.132 0.000 1.005 182 G CA 0.162 45.167 45.100 -0.158 0.000 0.713 182 G HN 0.757 nan 8.290 nan 0.000 0.515 183 V N 0.235 120.056 119.914 -0.156 0.000 2.655 183 V HA 0.613 4.733 4.120 -0.000 0.000 0.300 183 V C 1.172 177.197 176.094 -0.116 0.000 1.044 183 V CA 1.078 63.300 62.300 -0.129 0.000 1.095 183 V CB 1.129 32.863 31.823 -0.149 0.000 0.952 183 V HN 1.089 nan 8.190 nan 0.000 0.485 184 G N 5.049 113.804 108.800 -0.076 0.000 2.706 184 G HA2 0.578 4.538 3.960 -0.000 0.000 0.307 184 G HA3 0.578 4.538 3.960 -0.000 0.000 0.307 184 G C -3.341 171.540 174.900 -0.031 0.000 1.307 184 G CA -1.255 43.812 45.100 -0.053 0.000 0.790 184 G HN 0.462 nan 8.290 nan 0.000 0.503 185 P HA 0.265 nan 4.420 nan 0.000 0.263 185 P C 0.901 178.195 177.300 -0.010 0.000 1.195 185 P CA 2.005 65.099 63.100 -0.009 0.000 0.762 185 P CB 0.880 32.576 31.700 -0.006 0.000 0.799 186 G N 2.050 110.847 108.800 -0.004 0.000 2.179 186 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 186 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 186 G C 0.489 175.386 174.900 -0.005 0.000 0.977 186 G CA 0.022 45.120 45.100 -0.003 0.000 0.641 186 G HN 0.558 nan 8.290 nan 0.000 0.533 187 S N 1.048 116.741 115.700 -0.012 0.000 2.568 187 S HA 0.488 4.958 4.470 -0.000 0.000 0.282 187 S C 0.826 175.424 174.600 -0.003 0.000 1.338 187 S CA 0.627 58.818 58.200 -0.015 0.000 1.045 187 S CB 1.071 64.252 63.200 -0.032 0.000 0.873 187 S HN 1.204 nan 8.310 nan 0.000 0.516 188 T N -0.282 114.272 114.554 0.000 0.000 2.837 188 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 188 T C -0.474 174.234 174.700 0.014 0.000 0.984 188 T CA -0.724 61.385 62.100 0.014 0.000 1.049 188 T CB 0.613 69.492 68.868 0.020 0.000 0.947 188 T HN 0.268 nan 8.240 nan 0.000 0.472 189 V N 3.355 123.284 119.914 0.026 0.000 2.789 189 V HA 0.507 4.627 4.120 -0.000 0.000 0.311 189 V C -1.389 174.751 176.094 0.076 0.000 1.073 189 V CA -1.194 61.117 62.300 0.019 0.000 0.921 189 V CB 1.824 33.626 31.823 -0.034 0.000 1.009 189 V HN 0.947 nan 8.190 nan 0.000 0.426 190 Y N 3.516 123.789 120.300 -0.046 0.000 2.341 190 Y HA 0.750 5.299 4.550 -0.000 0.000 0.338 190 Y C -0.724 175.147 175.900 -0.049 0.000 0.965 190 Y CA -0.941 57.136 58.100 -0.039 0.000 1.108 190 Y CB 1.918 40.367 38.460 -0.019 0.000 1.180 190 Y HN 0.402 nan 8.280 nan 0.000 0.458 191 V N 6.556 126.044 119.914 -0.710 0.000 2.357 191 V HA 0.645 4.765 4.120 -0.000 0.000 0.284 191 V C -0.072 175.470 176.094 -0.921 0.000 1.018 191 V CA -0.744 61.191 62.300 -0.609 0.000 0.841 191 V CB 0.901 32.492 31.823 -0.386 0.000 0.991 191 V HN 0.969 nan 8.190 nan 0.000 0.437 192 A N 4.117 126.544 122.820 -0.655 0.000 2.354 192 A HA 0.775 5.095 4.320 -0.000 0.000 0.281 192 A C 0.710 178.197 177.584 -0.163 0.000 1.174 192 A CA 0.447 52.273 52.037 -0.351 0.000 0.828 192 A CB 0.005 19.016 19.000 0.019 0.000 1.099 192 A HN 1.992 nan 8.150 nan 0.000 0.516 193 G N 0.551 109.278 108.800 -0.121 0.000 3.367 193 G HA2 0.409 4.369 3.960 -0.000 0.000 0.686 193 G HA3 0.409 4.369 3.960 -0.000 0.000 0.686 193 G C -0.013 174.835 174.900 -0.087 0.000 1.146 193 G CA -0.280 44.777 45.100 -0.071 0.000 0.913 193 G HN 2.033 nan 8.290 nan 0.000 0.554 194 A N 1.594 124.383 122.820 -0.053 0.000 2.574 194 A HA 0.772 5.092 4.320 -0.000 0.000 0.283 194 A C 1.450 179.032 177.584 -0.005 0.000 1.270 194 A CA 1.178 53.198 52.037 -0.028 0.000 0.945 194 A CB -0.087 18.913 19.000 0.001 0.000 1.127 194 A HN 2.126 nan 8.150 nan 0.000 0.522 195 G N 0.105 108.894 108.800 -0.019 0.000 2.588 195 G HA2 0.404 4.364 3.960 -0.000 0.000 0.278 195 G HA3 0.404 4.364 3.960 -0.000 0.000 0.278 195 G C -1.034 173.896 174.900 0.049 0.000 1.307 195 G CA -0.814 44.292 45.100 0.010 0.000 1.016 195 G HN 0.084 nan 8.290 nan 0.000 0.503 196 P HA -0.099 nan 4.420 nan 0.000 0.216 196 P C 1.950 179.279 177.300 0.048 0.000 1.150 196 P CA 0.709 63.850 63.100 0.068 0.000 0.837 196 P CB 0.010 31.747 31.700 0.062 0.000 0.786 197 V N 0.058 120.004 119.914 0.052 0.000 2.453 197 V HA -0.083 4.037 4.120 -0.000 0.000 0.247 197 V C 2.734 178.831 176.094 0.005 0.000 1.048 197 V CA 2.334 64.660 62.300 0.043 0.000 1.049 197 V CB -1.799 30.062 31.823 0.063 0.000 0.672 197 V HN 0.156 nan 8.190 nan 0.000 0.457 198 G N -0.220 108.567 108.800 -0.021 0.000 2.408 198 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 198 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 198 G C 1.583 176.408 174.900 -0.125 0.000 1.150 198 G CA 0.684 45.735 45.100 -0.083 0.000 0.776 198 G HN 0.458 nan 8.290 nan 0.000 0.542 199 L N 0.615 121.799 121.223 -0.065 0.000 2.093 199 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 199 L C 3.340 180.180 176.870 -0.050 0.000 1.085 199 L CA 0.951 55.757 54.840 -0.057 0.000 0.755 199 L CB -0.297 41.811 42.059 0.083 0.000 0.904 199 L HN 0.294 nan 8.230 nan 0.000 0.435 200 A N -0.088 122.728 122.820 -0.007 0.000 1.969 200 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 200 A C 2.527 180.103 177.584 -0.013 0.000 1.169 200 A CA 1.433 53.482 52.037 0.019 0.000 0.635 200 A CB -0.553 18.474 19.000 0.045 0.000 0.810 200 A HN 0.375 nan 8.150 nan 0.000 0.445 201 A N -0.004 122.780 122.820 -0.060 0.000 1.902 201 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 201 A C 2.481 179.964 177.584 -0.169 0.000 1.181 201 A CA 1.967 53.947 52.037 -0.096 0.000 0.623 201 A CB -0.932 18.002 19.000 -0.110 0.000 0.818 201 A HN 0.967 nan 8.150 nan 0.000 0.443 202 A N -0.086 122.550 122.820 -0.307 0.000 1.873 202 A HA 0.180 4.500 4.320 -0.000 0.000 0.215 202 A C 2.520 179.935 177.584 -0.283 0.000 1.186 202 A CA 2.065 53.758 52.037 -0.573 0.000 0.616 202 A CB -1.070 17.133 19.000 -1.329 0.000 0.823 202 A HN 1.057 nan 8.150 nan 0.000 0.442 203 A N -0.561 122.229 122.820 -0.050 0.000 1.933 203 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 203 A C 2.435 180.094 177.584 0.124 0.000 1.175 203 A CA 2.112 54.271 52.037 0.204 0.000 0.628 203 A CB -0.830 18.290 19.000 0.199 0.000 0.814 203 A HN 0.452 nan 8.150 nan 0.000 0.444 204 S N -0.175 115.567 115.700 0.071 0.000 2.368 204 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 204 S C 2.310 176.929 174.600 0.033 0.000 1.029 204 S CA 1.099 59.363 58.200 0.108 0.000 0.988 204 S CB -0.448 62.820 63.200 0.113 0.000 0.838 204 S HN 0.798 nan 8.310 nan 0.000 0.462 205 A N 1.837 124.637 122.820 -0.033 0.000 1.902 205 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 205 A C 2.069 179.665 177.584 0.020 0.000 1.181 205 A CA 1.739 53.747 52.037 -0.050 0.000 0.623 205 A CB -0.550 18.402 19.000 -0.081 0.000 0.818 205 A HN 0.454 nan 8.150 nan 0.000 0.443 206 R N -0.819 119.733 120.500 0.088 0.000 2.081 206 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 206 R C 2.018 178.370 176.300 0.086 0.000 1.131 206 R CA 1.675 57.849 56.100 0.124 0.000 0.960 206 R CB -0.414 30.024 30.300 0.229 0.000 0.856 206 R HN 0.428 nan 8.270 nan 0.000 0.436 207 L N 0.896 122.177 121.223 0.096 0.000 2.131 207 L HA -0.059 4.280 4.340 -0.000 0.000 0.210 207 L C 1.719 178.639 176.870 0.084 0.000 1.092 207 L CA 1.576 56.472 54.840 0.093 0.000 0.759 207 L CB -0.184 41.949 42.059 0.123 0.000 0.903 207 L HN 0.246 nan 8.230 nan 0.000 0.435 208 L N -0.447 120.815 121.223 0.065 0.000 2.551 208 L HA 0.134 4.474 4.340 -0.000 0.000 0.228 208 L C 1.545 178.422 176.870 0.013 0.000 1.153 208 L CA 0.733 55.589 54.840 0.028 0.000 0.851 208 L CB -0.541 41.486 42.059 -0.053 0.000 0.959 208 L HN 0.583 nan 8.230 nan 0.000 0.451 209 G N -0.853 107.960 108.800 0.022 0.000 2.163 209 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.213 209 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.213 209 G C 0.417 175.324 174.900 0.012 0.000 0.991 209 G CA -0.198 44.911 45.100 0.016 0.000 0.653 209 G HN 0.472 nan 8.290 nan 0.000 0.518 210 A N 0.222 123.049 122.820 0.012 0.000 2.561 210 A HA 0.667 4.986 4.320 -0.000 0.000 0.234 210 A C 1.832 179.431 177.584 0.025 0.000 1.055 210 A CA 1.187 53.230 52.037 0.011 0.000 0.756 210 A CB 0.261 19.267 19.000 0.010 0.000 0.986 210 A HN 1.838 nan 8.150 nan 0.000 0.505 211 A N 1.944 124.775 122.820 0.018 0.000 1.898 211 A HA 0.332 4.652 4.320 -0.000 0.000 0.216 211 A C 1.036 178.641 177.584 0.036 0.000 1.181 211 A CA 1.959 54.009 52.037 0.022 0.000 0.620 211 A CB -0.340 18.669 19.000 0.015 0.000 0.819 211 A HN 2.005 nan 8.150 nan 0.000 0.442 212 V N -0.946 118.995 119.914 0.045 0.000 3.000 212 V HA 0.516 4.636 4.120 -0.000 0.000 0.300 212 V C -1.933 174.206 176.094 0.076 0.000 1.251 212 V CA -0.690 61.651 62.300 0.068 0.000 0.972 212 V CB 2.221 34.077 31.823 0.055 0.000 1.065 212 V HN 0.133 nan 8.190 nan 0.000 0.431 213 V N 7.311 127.296 119.914 0.119 0.000 2.487 213 V HA 0.588 4.707 4.120 -0.000 0.000 0.298 213 V C -0.216 175.927 176.094 0.082 0.000 1.028 213 V CA -0.448 61.890 62.300 0.064 0.000 0.860 213 V CB 1.709 33.523 31.823 -0.016 0.000 0.991 213 V HN 0.726 nan 8.190 nan 0.000 0.427 214 I N 4.873 125.484 120.570 0.068 0.000 2.339 214 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 214 I C -0.537 175.595 176.117 0.024 0.000 0.994 214 I CA -0.728 60.645 61.300 0.121 0.000 1.191 214 I CB 1.873 40.009 38.000 0.227 0.000 1.343 214 I HN 0.274 nan 8.210 nan 0.000 0.458 215 V N 5.456 125.362 119.914 -0.014 0.000 2.370 215 V HA 0.597 4.717 4.120 -0.000 0.000 0.283 215 V C 0.587 176.663 176.094 -0.031 0.000 1.023 215 V CA -0.465 61.751 62.300 -0.140 0.000 0.857 215 V CB 1.426 33.165 31.823 -0.140 0.000 0.985 215 V HN 0.887 nan 8.190 nan 0.000 0.443 216 G N 2.632 111.372 108.800 -0.099 0.000 2.400 216 G HA2 0.675 4.635 3.960 -0.000 0.000 0.333 216 G HA3 0.675 4.635 3.960 -0.000 0.000 0.333 216 G C -1.335 173.572 174.900 0.011 0.000 1.143 216 G CA -0.123 45.030 45.100 0.089 0.000 0.914 216 G HN 0.623 nan 8.290 nan 0.000 0.480 217 D N 0.228 120.642 120.400 0.024 0.000 2.725 217 D HA 0.112 4.752 4.640 -0.000 0.000 0.292 217 D C 0.727 177.028 176.300 0.003 0.000 1.288 217 D CA -0.498 53.507 54.000 0.008 0.000 0.784 217 D CB 1.672 42.469 40.800 -0.005 0.000 1.308 217 D HN 0.319 nan 8.370 nan 0.000 0.429 218 L N -0.485 120.737 121.223 -0.002 0.000 2.638 218 L HA 0.483 4.823 4.340 -0.000 0.000 0.232 218 L C 0.735 177.596 176.870 -0.015 0.000 1.099 218 L CA -0.307 54.527 54.840 -0.009 0.000 0.883 218 L CB -0.119 41.934 42.059 -0.010 0.000 1.136 218 L HN 0.037 nan 8.230 nan 0.000 0.492 219 N N 2.383 121.073 118.700 -0.017 0.000 2.406 219 N HA 0.187 4.927 4.740 -0.000 0.000 0.251 219 N C -1.681 173.827 175.510 -0.002 0.000 1.069 219 N CA -2.066 50.972 53.050 -0.019 0.000 0.947 219 N CB 1.333 39.800 38.487 -0.034 0.000 1.111 219 N HN -0.049 nan 8.380 nan 0.000 0.497 220 P HA -0.134 nan 4.420 nan 0.000 0.215 220 P C 0.937 178.252 177.300 0.024 0.000 1.153 220 P CA 1.301 64.410 63.100 0.014 0.000 0.853 220 P CB 0.099 31.807 31.700 0.012 0.000 0.788 221 A N 0.571 123.402 122.820 0.019 0.000 1.883 221 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 221 A C 2.413 180.030 177.584 0.055 0.000 1.186 221 A CA 1.816 53.871 52.037 0.031 0.000 0.624 221 A CB -1.237 17.771 19.000 0.014 0.000 0.822 221 A HN 0.090 nan 8.150 nan 0.000 0.444 222 R N -0.656 119.866 120.500 0.037 0.000 2.092 222 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 222 R C 2.064 178.421 176.300 0.094 0.000 1.119 222 R CA 1.282 57.420 56.100 0.063 0.000 0.970 222 R CB -0.478 29.833 30.300 0.019 0.000 0.864 222 R HN 0.519 nan 8.270 nan 0.000 0.440 223 L N 0.104 121.364 121.223 0.061 0.000 2.046 223 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 223 L C 2.681 179.595 176.870 0.072 0.000 1.077 223 L CA 1.246 56.123 54.840 0.061 0.000 0.747 223 L CB -0.604 41.480 42.059 0.040 0.000 0.896 223 L HN 0.241 nan 8.230 nan 0.000 0.432 224 A N -1.069 121.794 122.820 0.070 0.000 1.902 224 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 224 A C 2.280 179.912 177.584 0.080 0.000 1.181 224 A CA 1.570 53.644 52.037 0.062 0.000 0.623 224 A CB -0.933 18.100 19.000 0.055 0.000 0.818 224 A HN 0.493 nan 8.150 nan 0.000 0.443 225 H N -0.010 119.076 119.070 0.027 0.000 2.319 225 H HA -0.128 4.427 4.556 -0.000 0.000 0.299 225 H C 2.334 177.702 175.328 0.067 0.000 1.092 225 H CA 1.746 57.814 56.048 0.033 0.000 1.302 225 H CB -0.132 29.647 29.762 0.028 0.000 1.373 225 H HN 0.425 nan 8.280 nan 0.000 0.497 226 A N 0.990 123.868 122.820 0.095 0.000 1.908 226 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 226 A C 2.419 180.064 177.584 0.102 0.000 1.181 226 A CA 2.006 54.141 52.037 0.162 0.000 0.627 226 A CB -0.475 18.633 19.000 0.180 0.000 0.818 226 A HN 0.381 nan 8.150 nan 0.000 0.445 227 K N -0.061 120.362 120.400 0.038 0.000 2.026 227 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 227 K C 2.058 178.605 176.600 -0.087 0.000 1.048 227 K CA 1.544 57.828 56.287 -0.005 0.000 0.929 227 K CB -0.511 31.992 32.500 0.005 0.000 0.713 227 K HN 0.336 nan 8.250 nan 0.000 0.439 228 A N 0.396 123.148 122.820 -0.114 0.000 1.940 228 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 228 A C 1.796 179.245 177.584 -0.225 0.000 1.176 228 A CA 1.469 53.416 52.037 -0.149 0.000 0.631 228 A CB -0.480 18.437 19.000 -0.137 0.000 0.814 228 A HN 0.365 nan 8.150 nan 0.000 0.446 229 Q N -1.285 118.327 119.800 -0.314 0.000 2.466 229 Q HA 0.147 4.487 4.340 -0.000 0.000 0.210 229 Q C 1.189 176.822 176.000 -0.611 0.000 0.961 229 Q CA 0.810 56.379 55.803 -0.391 0.000 0.953 229 Q CB -0.070 28.475 28.738 -0.322 0.000 1.011 229 Q HN 1.017 nan 8.270 nan 0.000 0.516 230 G N -0.030 108.478 108.800 -0.487 0.000 2.176 230 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 230 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 230 G C -0.053 174.560 174.900 -0.479 0.000 0.986 230 G CA -0.286 44.527 45.100 -0.478 0.000 0.643 230 G HN 0.304 nan 8.290 nan 0.000 0.522 231 F N 1.028 120.952 119.950 -0.043 0.000 2.408 231 F HA 0.658 5.185 4.527 -0.000 0.000 0.325 231 F C 0.933 176.724 175.800 -0.016 0.000 1.082 231 F CA -1.147 56.837 58.000 -0.027 0.000 1.032 231 F CB 0.693 39.676 39.000 -0.029 0.000 1.259 231 F HN -0.136 nan 8.300 nan 0.000 0.503 232 E N 1.713 122.039 120.200 0.210 0.000 2.349 232 E HA 0.435 4.785 4.350 -0.000 0.000 0.262 232 E C -0.415 176.259 176.600 0.124 0.000 1.088 232 E CA -0.307 56.167 56.400 0.123 0.000 0.899 232 E CB 1.575 31.333 29.700 0.096 0.000 1.044 232 E HN 0.555 nan 8.360 nan 0.000 0.420 233 I N -3.012 117.612 120.570 0.090 0.000 2.934 233 I HA 0.814 4.984 4.170 -0.000 0.000 0.306 233 I C -1.052 175.111 176.117 0.077 0.000 1.110 233 I CA -1.298 60.052 61.300 0.083 0.000 1.019 233 I CB 2.414 40.453 38.000 0.066 0.000 1.227 233 I HN 0.356 nan 8.210 nan 0.000 0.434 234 A N 2.251 125.125 122.820 0.090 0.000 2.374 234 A HA 0.586 4.906 4.320 -0.000 0.000 0.305 234 A C -1.649 175.956 177.584 0.034 0.000 1.053 234 A CA -0.390 51.684 52.037 0.062 0.000 0.726 234 A CB 1.373 20.426 19.000 0.088 0.000 1.229 234 A HN 0.759 nan 8.150 nan 0.000 0.431 235 D N 3.054 123.453 120.400 -0.002 0.000 2.427 235 D HA 0.292 4.932 4.640 -0.000 0.000 0.226 235 D C 0.504 176.775 176.300 -0.048 0.000 1.076 235 D CA -0.475 53.518 54.000 -0.012 0.000 0.849 235 D CB 0.935 41.736 40.800 0.000 0.000 1.052 235 D HN 0.232 nan 8.370 nan 0.000 0.515 236 L N 3.055 124.230 121.223 -0.079 0.000 2.551 236 L HA -0.052 4.288 4.340 -0.000 0.000 0.228 236 L C 2.091 178.929 176.870 -0.054 0.000 1.153 236 L CA 0.784 55.524 54.840 -0.166 0.000 0.851 236 L CB -1.405 40.489 42.059 -0.274 0.000 0.959 236 L HN 0.448 nan 8.230 nan 0.000 0.451 237 S N -1.666 114.023 115.700 -0.017 0.000 2.558 237 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 237 S C 0.905 175.534 174.600 0.049 0.000 0.975 237 S CA -0.269 57.935 58.200 0.007 0.000 0.912 237 S CB -0.192 63.002 63.200 -0.010 0.000 0.776 237 S HN 0.250 nan 8.310 nan 0.000 0.526 238 L N 1.846 123.087 121.223 0.030 0.000 2.453 238 L HA 0.283 4.623 4.340 -0.000 0.000 0.261 238 L C 1.130 178.027 176.870 0.045 0.000 1.179 238 L CA -0.522 54.341 54.840 0.040 0.000 0.813 238 L CB 0.333 42.395 42.059 0.006 0.000 1.110 238 L HN 0.055 nan 8.230 nan 0.000 0.466 239 D N -0.304 120.125 120.400 0.048 0.000 2.277 239 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 239 D C 0.440 176.747 176.300 0.012 0.000 0.962 239 D CA 0.610 54.637 54.000 0.045 0.000 0.865 239 D CB 0.045 40.870 40.800 0.042 0.000 0.939 239 D HN 0.538 nan 8.370 nan 0.000 0.510 240 T N 3.553 118.099 114.554 -0.015 0.000 2.831 240 T HA 0.104 4.454 4.350 -0.000 0.000 0.291 240 T C -2.328 172.323 174.700 -0.082 0.000 0.981 240 T CA -0.968 61.100 62.100 -0.053 0.000 1.174 240 T CB 0.887 69.719 68.868 -0.061 0.000 0.929 240 T HN -0.026 nan 8.240 nan 0.000 0.532 241 P HA 0.039 nan 4.420 nan 0.000 0.267 241 P C 1.013 178.187 177.300 -0.210 0.000 1.200 241 P CA -0.495 62.523 63.100 -0.137 0.000 0.772 241 P CB 0.453 32.016 31.700 -0.227 0.000 0.855 242 L N 4.080 125.229 121.223 -0.124 0.000 2.042 242 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 242 L C 2.328 179.094 176.870 -0.174 0.000 1.076 242 L CA 1.927 56.664 54.840 -0.172 0.000 0.749 242 L CB -1.366 40.580 42.059 -0.190 0.000 0.893 242 L HN 0.553 nan 8.230 nan 0.000 0.432 243 H N -1.294 117.724 119.070 -0.086 0.000 2.421 243 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 243 H C 1.676 176.973 175.328 -0.052 0.000 1.087 243 H CA 1.552 57.555 56.048 -0.074 0.000 1.330 243 H CB -0.362 29.376 29.762 -0.041 0.000 1.388 243 H HN 0.567 nan 8.280 nan 0.000 0.526 244 E N 0.883 120.705 120.200 -0.630 0.000 2.107 244 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 244 E C 2.432 178.934 176.600 -0.162 0.000 0.982 244 E CA 0.666 56.864 56.400 -0.336 0.000 0.809 244 E CB 0.098 29.586 29.700 -0.354 0.000 0.756 244 E HN 0.660 nan 8.360 nan 0.000 0.459 245 Q N 0.405 120.109 119.800 -0.160 0.000 2.084 245 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 245 Q C 2.285 178.248 176.000 -0.063 0.000 0.978 245 Q CA 1.063 56.810 55.803 -0.094 0.000 0.844 245 Q CB -0.103 28.581 28.738 -0.089 0.000 0.898 245 Q HN 0.336 nan 8.270 nan 0.000 0.426 246 I N 0.737 121.260 120.570 -0.077 0.000 2.179 246 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 246 I C 2.442 178.550 176.117 -0.015 0.000 1.088 246 I CA 0.988 62.262 61.300 -0.043 0.000 1.357 246 I CB -0.396 37.565 38.000 -0.065 0.000 1.051 246 I HN 0.154 nan 8.210 nan 0.000 0.409 247 A N 0.675 123.488 122.820 -0.011 0.000 1.933 247 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 247 A C 2.509 180.092 177.584 -0.001 0.000 1.175 247 A CA 1.782 53.824 52.037 0.007 0.000 0.628 247 A CB -0.768 18.248 19.000 0.027 0.000 0.814 247 A HN 0.444 nan 8.150 nan 0.000 0.444 248 A N -0.637 122.175 122.820 -0.014 0.000 2.019 248 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 248 A C 2.098 179.681 177.584 -0.002 0.000 1.164 248 A CA 1.435 53.465 52.037 -0.011 0.000 0.644 248 A CB -0.403 18.585 19.000 -0.019 0.000 0.805 248 A HN 0.480 nan 8.150 nan 0.000 0.449 249 L N -1.496 119.728 121.223 0.001 0.000 2.202 249 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 249 L C 2.020 178.898 176.870 0.013 0.000 1.083 249 L CA 0.594 55.440 54.840 0.011 0.000 0.790 249 L CB -0.117 41.954 42.059 0.020 0.000 0.942 249 L HN 0.307 nan 8.230 nan 0.000 0.452 250 L N -1.533 119.698 121.223 0.012 0.000 2.609 250 L HA 0.341 4.681 4.340 -0.000 0.000 0.230 250 L C 1.419 178.295 176.870 0.011 0.000 1.087 250 L CA 0.635 55.484 54.840 0.014 0.000 0.874 250 L CB 0.215 42.284 42.059 0.017 0.000 1.114 250 L HN 0.396 nan 8.230 nan 0.000 0.488 251 G N 1.385 110.191 108.800 0.010 0.000 2.175 251 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 251 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 251 G C 0.071 174.979 174.900 0.013 0.000 0.982 251 G CA 0.385 45.491 45.100 0.010 0.000 0.641 251 G HN 0.555 nan 8.290 nan 0.000 0.527 252 E N -1.070 119.140 120.200 0.016 0.000 2.372 252 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 252 E C -2.846 173.771 176.600 0.028 0.000 0.946 252 E CA -1.865 54.547 56.400 0.020 0.000 0.769 252 E CB 2.264 31.973 29.700 0.013 0.000 1.230 252 E HN 0.004 nan 8.360 nan 0.000 0.442 253 P HA 0.147 nan 4.420 nan 0.000 0.255 253 P C -0.827 176.497 177.300 0.039 0.000 1.357 253 P CA 0.266 63.407 63.100 0.070 0.000 0.839 253 P CB 0.255 32.029 31.700 0.124 0.000 1.356 254 E N -0.733 119.478 120.200 0.019 0.000 2.393 254 E HA 0.431 4.781 4.350 -0.000 0.000 0.273 254 E C -0.718 175.888 176.600 0.011 0.000 0.918 254 E CA -1.202 55.204 56.400 0.011 0.000 0.773 254 E CB 2.794 32.503 29.700 0.015 0.000 1.275 254 E HN -0.200 nan 8.360 nan 0.000 0.451 255 V N -1.566 118.355 119.914 0.012 0.000 3.019 255 V HA 0.387 4.507 4.120 -0.000 0.000 0.317 255 V C 0.182 176.280 176.094 0.006 0.000 1.094 255 V CA -0.648 61.664 62.300 0.020 0.000 1.000 255 V CB 1.730 33.583 31.823 0.050 0.000 1.060 255 V HN 0.611 nan 8.190 nan 0.000 0.443 256 D N 0.239 120.639 120.400 -0.000 0.000 2.149 256 D HA 0.063 4.703 4.640 -0.000 0.000 0.201 256 D C 0.375 176.653 176.300 -0.036 0.000 0.972 256 D CA 1.381 55.372 54.000 -0.016 0.000 0.835 256 D CB 0.102 40.891 40.800 -0.019 0.000 0.966 256 D HN 0.723 nan 8.370 nan 0.000 0.476 257 C N 0.010 119.290 119.300 -0.033 0.000 2.888 257 C HA 0.866 5.326 4.460 -0.000 0.000 0.308 257 C C -0.257 174.713 174.990 -0.034 0.000 1.213 257 C CA -1.157 57.825 59.018 -0.059 0.000 1.461 257 C CB 1.701 29.398 27.740 -0.071 0.000 1.934 257 C HN 0.250 nan 8.230 nan 0.000 0.474 258 A N 1.573 124.361 122.820 -0.054 0.000 2.475 258 A HA 0.919 5.239 4.320 -0.000 0.000 0.301 258 A C -1.439 176.126 177.584 -0.032 0.000 1.059 258 A CA -0.385 51.653 52.037 0.002 0.000 0.710 258 A CB 1.252 20.288 19.000 0.059 0.000 1.288 258 A HN 0.801 nan 8.150 nan 0.000 0.408 259 V N 2.000 121.887 119.914 -0.045 0.000 2.531 259 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 259 V C -1.000 175.082 176.094 -0.020 0.000 1.034 259 V CA -0.585 61.687 62.300 -0.046 0.000 0.865 259 V CB 1.857 33.623 31.823 -0.094 0.000 0.995 259 V HN 0.935 nan 8.190 nan 0.000 0.424 260 D N 4.288 124.725 120.400 0.061 0.000 2.380 260 D HA 0.485 5.125 4.640 -0.000 0.000 0.230 260 D C 0.385 176.745 176.300 0.099 0.000 1.154 260 D CA -0.213 53.856 54.000 0.115 0.000 0.859 260 D CB 1.702 42.635 40.800 0.222 0.000 1.045 260 D HN 0.660 nan 8.370 nan 0.000 0.495 261 A N 3.434 126.279 122.820 0.041 0.000 2.713 261 A HA 0.360 4.680 4.320 -0.000 0.000 0.296 261 A C 0.812 178.416 177.584 0.034 0.000 1.255 261 A CA -0.306 51.752 52.037 0.035 0.000 0.955 261 A CB 0.238 19.228 19.000 -0.017 0.000 1.149 261 A HN 0.428 nan 8.150 nan 0.000 0.538 262 V N -0.937 119.013 119.914 0.060 0.000 2.870 262 V HA 0.523 4.643 4.120 -0.000 0.000 0.232 262 V C 1.539 177.632 176.094 -0.001 0.000 1.161 262 V CA 0.957 63.278 62.300 0.035 0.000 1.204 262 V CB -0.858 31.003 31.823 0.064 0.000 1.003 262 V HN 1.190 nan 8.190 nan 0.000 0.499 263 G N 1.014 109.781 108.800 -0.056 0.000 2.615 263 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 263 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 263 G C 0.181 174.802 174.900 -0.465 0.000 1.339 263 G CA 0.168 44.971 45.100 -0.494 0.000 0.884 263 G HN 0.930 nan 8.290 nan 0.000 0.559 264 F N -0.439 119.084 119.950 -0.711 0.000 2.802 264 F HA 0.479 5.006 4.527 -0.000 0.000 0.300 264 F C 1.473 177.212 175.800 -0.102 0.000 1.168 264 F CA 1.160 58.959 58.000 -0.335 0.000 1.433 264 F CB 0.136 38.964 39.000 -0.286 0.000 1.115 264 F HN 0.396 nan 8.300 nan 0.000 0.582 265 E N 1.368 121.271 120.200 -0.495 0.000 2.437 265 E HA 0.329 4.679 4.350 -0.000 0.000 0.195 265 E C 0.742 177.280 176.600 -0.103 0.000 1.029 265 E CA -0.389 55.836 56.400 -0.292 0.000 0.948 265 E CB 0.386 29.899 29.700 -0.312 0.000 1.082 265 E HN 0.428 nan 8.360 nan 0.000 0.456 266 A N 1.713 124.513 122.820 -0.034 0.000 2.555 266 A HA 0.044 4.364 4.320 -0.000 0.000 0.233 266 A C 0.456 178.060 177.584 0.033 0.000 1.060 266 A CA 0.257 52.311 52.037 0.029 0.000 0.759 266 A CB 0.380 19.437 19.000 0.094 0.000 0.995 266 A HN 0.098 nan 8.150 nan 0.000 0.506 267 R N 0.865 121.392 120.500 0.045 0.000 2.596 267 R HA 0.494 4.834 4.340 -0.000 0.000 0.267 267 R C 0.903 177.240 176.300 0.062 0.000 1.026 267 R CA 0.206 56.334 56.100 0.048 0.000 1.087 267 R CB 0.972 31.292 30.300 0.034 0.000 1.132 267 R HN 0.877 nan 8.270 nan 0.000 0.531 268 G N -0.194 108.638 108.800 0.054 0.000 2.553 268 G HA2 0.179 4.139 3.960 -0.000 0.000 0.278 268 G HA3 0.179 4.139 3.960 -0.000 0.000 0.278 268 G C -0.495 174.490 174.900 0.142 0.000 1.349 268 G CA -0.315 44.793 45.100 0.013 0.000 1.037 268 G HN 0.554 nan 8.290 nan 0.000 0.508 269 H N -1.712 117.390 119.070 0.054 0.000 2.651 269 H HA 0.561 5.117 4.556 -0.000 0.000 0.353 269 H C 0.523 175.877 175.328 0.043 0.000 1.178 269 H CA -0.295 55.780 56.048 0.045 0.000 1.224 269 H CB 1.853 31.646 29.762 0.052 0.000 1.702 269 H HN 1.127 nan 8.280 nan 0.000 0.550 270 G N -0.045 108.854 108.800 0.165 0.000 2.663 270 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.686 270 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.686 270 G C 0.299 175.256 174.900 0.096 0.000 1.288 270 G CA -0.032 45.139 45.100 0.119 0.000 0.836 270 G HN 0.839 nan 8.290 nan 0.000 0.584 271 H N 0.570 119.660 119.070 0.032 0.000 2.319 271 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 271 H C 2.302 177.638 175.328 0.013 0.000 1.092 271 H CA 2.585 58.643 56.048 0.017 0.000 1.302 271 H CB 0.237 30.008 29.762 0.015 0.000 1.373 271 H HN 0.735 nan 8.280 nan 0.000 0.497 272 E N -0.619 119.622 120.200 0.068 0.000 2.051 272 E HA -0.036 4.314 4.350 -0.000 0.000 0.189 272 E C 2.530 179.145 176.600 0.025 0.000 0.979 272 E CA 0.486 56.911 56.400 0.041 0.000 0.803 272 E CB -0.257 29.534 29.700 0.152 0.000 0.761 272 E HN 0.521 nan 8.360 nan 0.000 0.451 273 G N 1.682 110.535 108.800 0.088 0.000 2.476 273 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 273 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 273 G C 1.701 176.624 174.900 0.038 0.000 1.164 273 G CA 1.053 46.222 45.100 0.114 0.000 0.768 273 G HN 0.351 nan 8.290 nan 0.000 0.560 274 A N 0.399 123.211 122.820 -0.013 0.000 2.125 274 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 274 A C 2.208 179.701 177.584 -0.152 0.000 1.156 274 A CA 1.734 53.746 52.037 -0.041 0.000 0.671 274 A CB -0.252 18.725 19.000 -0.037 0.000 0.794 274 A HN 0.464 nan 8.150 nan 0.000 0.459 275 K N -0.552 119.652 120.400 -0.328 0.000 2.418 275 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 275 K C -0.242 176.006 176.600 -0.588 0.000 1.035 275 K CA 0.424 56.412 56.287 -0.497 0.000 1.003 275 K CB 0.062 32.137 32.500 -0.710 0.000 0.793 275 K HN 0.589 nan 8.250 nan 0.000 0.494 276 H N 0.560 119.624 119.070 -0.011 0.000 2.622 276 H HA 0.218 4.774 4.556 -0.000 0.000 0.363 276 H C -0.764 174.566 175.328 0.003 0.000 1.151 276 H CA -0.802 55.244 56.048 -0.003 0.000 1.184 276 H CB 1.347 31.111 29.762 0.003 0.000 1.643 276 H HN 0.005 nan 8.280 nan 0.000 0.531 277 E N 1.123 121.402 120.200 0.132 0.000 2.384 277 E HA 0.417 4.767 4.350 -0.000 0.000 0.266 277 E C -0.833 175.816 176.600 0.082 0.000 1.012 277 E CA -0.370 56.075 56.400 0.075 0.000 0.901 277 E CB 0.501 30.234 29.700 0.055 0.000 0.967 277 E HN 0.717 nan 8.360 nan 0.000 0.435 278 A N 5.912 128.772 122.820 0.066 0.000 2.768 278 A HA 0.272 4.592 4.320 -0.000 0.000 0.298 278 A C -2.155 175.471 177.584 0.071 0.000 1.159 278 A CA -0.979 51.093 52.037 0.059 0.000 0.783 278 A CB 0.932 19.957 19.000 0.042 0.000 1.333 278 A HN 0.522 nan 8.150 nan 0.000 0.412 279 P HA -0.084 nan 4.420 nan 0.000 0.225 279 P C 1.054 178.474 177.300 0.200 0.000 1.148 279 P CA 1.537 64.735 63.100 0.163 0.000 0.779 279 P CB 0.349 32.169 31.700 0.200 0.000 0.780 280 A N -0.850 122.045 122.820 0.125 0.000 2.308 280 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 280 A C 1.966 179.598 177.584 0.080 0.000 1.216 280 A CA 0.510 52.608 52.037 0.103 0.000 0.864 280 A CB -1.176 17.859 19.000 0.059 0.000 0.902 280 A HN 0.084 nan 8.150 nan 0.000 0.499 281 T N -0.009 114.575 114.554 0.050 0.000 2.665 281 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 281 T C 1.881 176.585 174.700 0.007 0.000 1.035 281 T CA 2.011 64.084 62.100 -0.044 0.000 1.151 281 T CB -0.338 68.443 68.868 -0.145 0.000 0.862 281 T HN 0.190 nan 8.240 nan 0.000 0.438 282 V N 1.364 121.351 119.914 0.122 0.000 2.307 282 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 282 V C 2.521 178.734 176.094 0.199 0.000 1.045 282 V CA 1.360 63.783 62.300 0.205 0.000 1.024 282 V CB -0.746 31.226 31.823 0.248 0.000 0.651 282 V HN 0.424 nan 8.190 nan 0.000 0.449 283 L N 0.295 121.627 121.223 0.182 0.000 2.012 283 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 283 L C 2.512 179.486 176.870 0.173 0.000 1.073 283 L CA 1.713 56.654 54.840 0.168 0.000 0.748 283 L CB -0.845 41.262 42.059 0.079 0.000 0.891 283 L HN 0.380 nan 8.230 nan 0.000 0.431 284 N N -0.641 118.136 118.700 0.128 0.000 2.120 284 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 284 N C 2.096 177.679 175.510 0.121 0.000 1.024 284 N CA 1.658 54.778 53.050 0.117 0.000 0.852 284 N CB -0.317 38.213 38.487 0.072 0.000 1.003 284 N HN 0.200 nan 8.380 nan 0.000 0.424 285 S N 0.471 116.246 115.700 0.124 0.000 2.402 285 S HA 0.081 4.551 4.470 -0.000 0.000 0.229 285 S C 1.922 176.604 174.600 0.137 0.000 1.021 285 S CA 0.395 58.686 58.200 0.151 0.000 0.974 285 S CB -0.118 63.237 63.200 0.258 0.000 0.800 285 S HN 0.217 nan 8.310 nan 0.000 0.484 286 L N 0.512 121.829 121.223 0.157 0.000 2.141 286 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 286 L C 2.649 179.544 176.870 0.042 0.000 1.094 286 L CA 1.083 55.990 54.840 0.112 0.000 0.763 286 L CB -0.505 41.626 42.059 0.120 0.000 0.908 286 L HN 0.399 nan 8.230 nan 0.000 0.437 287 M N -0.854 118.819 119.600 0.122 0.000 2.229 287 M HA -0.210 4.270 4.480 -0.000 0.000 0.264 287 M C 2.347 178.765 176.300 0.196 0.000 1.063 287 M CA 1.526 56.951 55.300 0.209 0.000 1.114 287 M CB -0.311 32.462 32.600 0.288 0.000 1.387 287 M HN 0.298 nan 8.290 nan 0.000 0.420 288 Q N 0.558 120.429 119.800 0.118 0.000 2.079 288 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 288 Q C 1.721 177.752 176.000 0.051 0.000 0.974 288 Q CA 1.850 57.696 55.803 0.072 0.000 0.840 288 Q CB 0.177 28.950 28.738 0.058 0.000 0.898 288 Q HN 0.549 nan 8.270 nan 0.000 0.430 289 V N -2.254 117.681 119.914 0.034 0.000 3.647 289 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 289 V C 0.594 176.691 176.094 0.004 0.000 1.314 289 V CA 0.007 62.306 62.300 -0.002 0.000 1.125 289 V CB 0.407 32.174 31.823 -0.092 0.000 0.907 289 V HN -0.022 nan 8.190 nan 0.000 0.434 290 T N 3.582 118.140 114.554 0.005 0.000 2.806 290 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 290 T C 0.296 175.061 174.700 0.108 0.000 0.966 290 T CA -0.394 61.680 62.100 -0.044 0.000 1.060 290 T CB 1.146 69.810 68.868 -0.339 0.000 0.927 290 T HN 0.808 nan 8.240 nan 0.000 0.485 291 R N 1.722 122.265 120.500 0.071 0.000 2.774 291 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 291 R C 0.222 176.610 176.300 0.148 0.000 1.068 291 R CA -0.919 55.230 56.100 0.083 0.000 1.180 291 R CB 0.032 30.349 30.300 0.028 0.000 1.077 291 R HN 0.440 nan 8.270 nan 0.000 0.513 292 V N -0.892 119.046 119.914 0.041 0.000 2.901 292 V HA 0.302 4.421 4.120 -0.000 0.000 0.307 292 V C 1.160 177.245 176.094 -0.015 0.000 1.084 292 V CA 0.178 62.452 62.300 -0.044 0.000 1.184 292 V CB 0.128 31.896 31.823 -0.093 0.000 0.941 292 V HN 1.309 nan 8.190 nan 0.000 0.493 293 A N 1.838 124.631 122.820 -0.045 0.000 2.979 293 A HA -0.113 4.207 4.320 -0.000 0.000 0.260 293 A C 1.235 178.834 177.584 0.025 0.000 1.282 293 A CA 1.080 53.099 52.037 -0.029 0.000 0.971 293 A CB -2.136 16.834 19.000 -0.050 0.000 1.124 293 A HN 2.504 nan 8.150 nan 0.000 0.826 294 G N -0.987 107.875 108.800 0.103 0.000 2.616 294 G HA2 0.493 4.453 3.960 -0.000 0.000 0.268 294 G HA3 0.493 4.453 3.960 -0.000 0.000 0.268 294 G C -0.113 174.748 174.900 -0.065 0.000 1.213 294 G CA -0.076 45.024 45.100 -0.000 0.000 0.926 294 G HN 0.583 nan 8.290 nan 0.000 0.523 295 K N -0.590 119.738 120.400 -0.120 0.000 2.324 295 K HA 0.492 4.812 4.320 -0.000 0.000 0.253 295 K C -0.940 175.566 176.600 -0.157 0.000 0.932 295 K CA -0.491 55.738 56.287 -0.096 0.000 0.799 295 K CB 2.671 35.127 32.500 -0.073 0.000 1.154 295 K HN 0.258 nan 8.250 nan 0.000 0.425 296 I N 2.012 122.494 120.570 -0.148 0.000 2.354 296 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 296 I C 0.302 176.448 176.117 0.048 0.000 1.007 296 I CA -0.571 60.650 61.300 -0.132 0.000 1.167 296 I CB 1.757 39.588 38.000 -0.282 0.000 1.320 296 I HN 0.673 nan 8.210 nan 0.000 0.458 297 G N 7.070 115.877 108.800 0.012 0.000 2.353 297 G HA2 0.642 4.602 3.960 -0.000 0.000 0.284 297 G HA3 0.642 4.602 3.960 -0.000 0.000 0.284 297 G C -0.343 174.605 174.900 0.079 0.000 1.172 297 G CA -0.294 44.822 45.100 0.028 0.000 0.854 297 G HN 0.606 nan 8.290 nan 0.000 0.485 298 I N 4.368 125.024 120.570 0.144 0.000 2.750 298 I HA 0.223 4.392 4.170 -0.000 0.000 0.279 298 I C -1.549 174.710 176.117 0.237 0.000 1.206 298 I CA -1.773 59.650 61.300 0.206 0.000 1.101 298 I CB 2.438 40.587 38.000 0.248 0.000 1.431 298 I HN 0.373 nan 8.210 nan 0.000 0.551 299 P HA -0.026 nan 4.420 nan 0.000 0.222 299 P C 0.995 178.430 177.300 0.224 0.000 1.153 299 P CA 0.530 63.770 63.100 0.235 0.000 0.798 299 P CB 0.167 31.986 31.700 0.199 0.000 0.796 300 G N 1.650 110.574 108.800 0.207 0.000 2.321 300 G HA2 0.127 4.086 3.960 -0.000 0.000 0.237 300 G HA3 0.127 4.086 3.960 -0.000 0.000 0.237 300 G C -0.301 174.678 174.900 0.131 0.000 1.282 300 G CA -0.271 44.921 45.100 0.154 0.000 0.886 300 G HN 0.209 nan 8.290 nan 0.000 0.528 301 L N 2.534 123.804 121.223 0.079 0.000 2.410 301 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 301 L C -0.909 175.850 176.870 -0.184 0.000 1.152 301 L CA -0.371 54.515 54.840 0.077 0.000 0.855 301 L CB 0.039 42.212 42.059 0.191 0.000 1.129 301 L HN 0.464 nan 8.230 nan 0.000 0.463 302 Y N 4.144 124.499 120.300 0.092 0.000 2.425 302 Y HA 0.612 5.162 4.550 -0.000 0.000 0.344 302 Y C -0.043 175.727 175.900 -0.217 0.000 0.969 302 Y CA -0.852 57.221 58.100 -0.045 0.000 1.052 302 Y CB 1.957 40.427 38.460 0.018 0.000 1.215 302 Y HN 0.530 nan 8.280 nan 0.000 0.451 303 V N -1.384 118.301 119.914 -0.381 0.000 3.019 303 V HA 0.528 4.647 4.120 -0.000 0.000 0.317 303 V C 0.663 176.631 176.094 -0.211 0.000 1.094 303 V CA -0.341 61.756 62.300 -0.339 0.000 1.000 303 V CB 1.444 32.911 31.823 -0.594 0.000 1.060 303 V HN 0.885 nan 8.190 nan 0.000 0.443 304 T N -1.254 113.223 114.554 -0.128 0.000 2.951 304 T HA 0.152 4.502 4.350 -0.000 0.000 0.268 304 T C 0.419 175.069 174.700 -0.084 0.000 1.073 304 T CA 1.015 63.067 62.100 -0.081 0.000 1.134 304 T CB -0.367 68.473 68.868 -0.046 0.000 0.884 304 T HN 0.830 nan 8.240 nan 0.000 0.479 305 E N 0.879 121.012 120.200 -0.111 0.000 2.278 305 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 305 E C -1.862 174.670 176.600 -0.114 0.000 0.890 305 E CA -0.716 55.636 56.400 -0.079 0.000 0.770 305 E CB 1.797 31.476 29.700 -0.036 0.000 1.212 305 E HN 0.108 nan 8.360 nan 0.000 0.415 306 D N 4.246 124.606 120.400 -0.066 0.000 2.389 306 D HA 0.253 4.893 4.640 -0.000 0.000 0.256 306 D C -2.095 174.241 176.300 0.060 0.000 1.239 306 D CA -2.442 51.561 54.000 0.006 0.000 0.925 306 D CB 1.581 42.420 40.800 0.065 0.000 1.145 306 D HN 0.043 nan 8.370 nan 0.000 0.542 307 P HA 0.044 nan 4.420 nan 0.000 0.221 307 P C 1.057 178.399 177.300 0.070 0.000 1.145 307 P CA 0.784 63.920 63.100 0.060 0.000 0.795 307 P CB 0.386 32.123 31.700 0.062 0.000 0.775 308 G N -1.543 107.313 108.800 0.094 0.000 3.502 308 G HA2 0.396 4.356 3.960 -0.000 0.000 0.267 308 G HA3 0.396 4.356 3.960 -0.000 0.000 0.267 308 G C 0.476 175.429 174.900 0.088 0.000 1.090 308 G CA 0.144 45.295 45.100 0.084 0.000 0.795 308 G HN 0.361 nan 8.290 nan 0.000 0.535 309 A N 0.079 122.959 122.820 0.099 0.000 2.429 309 A HA 0.416 4.736 4.320 -0.000 0.000 0.242 309 A C 1.988 179.615 177.584 0.071 0.000 1.088 309 A CA 0.348 52.447 52.037 0.103 0.000 0.784 309 A CB 0.443 19.508 19.000 0.109 0.000 1.038 309 A HN 0.857 nan 8.150 nan 0.000 0.501 310 V N -1.557 118.398 119.914 0.069 0.000 2.490 310 V HA 0.041 4.161 4.120 -0.000 0.000 0.250 310 V C 0.412 176.529 176.094 0.037 0.000 1.061 310 V CA 1.933 64.263 62.300 0.049 0.000 1.064 310 V CB -1.537 30.316 31.823 0.049 0.000 0.670 310 V HN 0.977 nan 8.190 nan 0.000 0.461 311 D N -2.870 117.553 120.400 0.038 0.000 2.643 311 D HA 0.665 5.305 4.640 -0.000 0.000 0.283 311 D C 0.765 177.080 176.300 0.025 0.000 1.242 311 D CA -0.100 53.915 54.000 0.026 0.000 0.863 311 D CB 1.155 41.967 40.800 0.021 0.000 1.382 311 D HN 0.141 nan 8.370 nan 0.000 0.444 312 A N 0.314 123.144 122.820 0.017 0.000 1.883 312 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 312 A C 2.152 179.742 177.584 0.010 0.000 1.186 312 A CA 3.027 55.071 52.037 0.012 0.000 0.624 312 A CB -1.442 17.562 19.000 0.007 0.000 0.822 312 A HN 0.809 nan 8.150 nan 0.000 0.444 313 A N -0.369 122.457 122.820 0.009 0.000 1.902 313 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 313 A C 2.466 180.057 177.584 0.012 0.000 1.181 313 A CA 2.138 54.178 52.037 0.004 0.000 0.623 313 A CB -0.958 18.042 19.000 0.001 0.000 0.818 313 A HN 1.148 nan 8.150 nan 0.000 0.443 314 A N -0.455 122.381 122.820 0.028 0.000 2.066 314 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 314 A C 1.980 179.588 177.584 0.041 0.000 1.157 314 A CA 1.451 53.517 52.037 0.048 0.000 0.670 314 A CB -0.347 18.699 19.000 0.076 0.000 0.804 314 A HN 0.545 nan 8.150 nan 0.000 0.453 315 K N -1.128 119.290 120.400 0.031 0.000 2.283 315 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 315 K C 0.464 177.062 176.600 -0.003 0.000 1.048 315 K CA 0.828 57.129 56.287 0.022 0.000 0.948 315 K CB -0.053 32.461 32.500 0.023 0.000 0.742 315 K HN 0.397 nan 8.250 nan 0.000 0.458 316 I N -0.217 120.348 120.570 -0.007 0.000 3.941 316 I HA 0.119 4.289 4.170 -0.000 0.000 0.335 316 I C 0.677 176.775 176.117 -0.031 0.000 1.402 316 I CA 0.190 61.478 61.300 -0.021 0.000 1.112 316 I CB 0.695 38.685 38.000 -0.016 0.000 1.043 316 I HN 0.282 nan 8.210 nan 0.000 0.395 317 G N 0.668 109.452 108.800 -0.028 0.000 2.153 317 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 317 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 317 G C 0.538 175.429 174.900 -0.015 0.000 0.994 317 G CA 0.458 45.543 45.100 -0.025 0.000 0.698 317 G HN 0.470 nan 8.290 nan 0.000 0.521 318 S N -0.241 115.452 115.700 -0.013 0.000 2.422 318 S HA 0.751 5.221 4.470 -0.000 0.000 0.308 318 S C -0.194 174.401 174.600 -0.008 0.000 1.097 318 S CA -0.705 57.480 58.200 -0.025 0.000 1.099 318 S CB 0.658 63.841 63.200 -0.030 0.000 0.976 318 S HN 0.420 nan 8.310 nan 0.000 0.471 319 L N 3.797 125.008 121.223 -0.020 0.000 2.354 319 L HA 0.533 4.873 4.340 -0.000 0.000 0.269 319 L C 0.189 177.049 176.870 -0.017 0.000 1.005 319 L CA -0.282 54.558 54.840 -0.001 0.000 0.819 319 L CB 1.839 43.900 42.059 0.003 0.000 1.311 319 L HN 0.603 nan 8.230 nan 0.000 0.423 320 S N 3.589 119.291 115.700 0.003 0.000 2.681 320 S HA 0.505 4.975 4.470 -0.000 0.000 0.313 320 S C 0.085 174.695 174.600 0.017 0.000 1.137 320 S CA -0.236 57.967 58.200 0.004 0.000 1.045 320 S CB -0.601 62.606 63.200 0.010 0.000 1.208 320 S HN 0.292 nan 8.310 nan 0.000 0.523 321 I N 2.603 123.180 120.570 0.012 0.000 2.359 321 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 321 I C 0.899 177.070 176.117 0.091 0.000 0.987 321 I CA -0.603 60.722 61.300 0.041 0.000 1.225 321 I CB 1.136 39.139 38.000 0.004 0.000 1.366 321 I HN 0.328 nan 8.210 nan 0.000 0.466 322 R N 5.117 125.682 120.500 0.108 0.000 3.710 322 R HA 0.057 4.397 4.340 -0.000 0.000 0.201 322 R C 0.848 177.254 176.300 0.177 0.000 1.641 322 R CA -0.069 56.102 56.100 0.120 0.000 1.390 322 R CB -0.170 30.184 30.300 0.091 0.000 1.341 322 R HN 0.649 nan 8.270 nan 0.000 0.728 323 F N 1.333 121.304 119.950 0.034 0.000 2.293 323 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 323 F C 1.925 177.811 175.800 0.144 0.000 1.086 323 F CA 1.836 59.873 58.000 0.061 0.000 1.375 323 F CB 0.010 38.998 39.000 -0.019 0.000 1.045 323 F HN 0.458 nan 8.300 nan 0.000 0.516 324 G N 0.371 109.244 108.800 0.122 0.000 2.432 324 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 324 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 324 G C 1.583 176.513 174.900 0.050 0.000 1.135 324 G CA 0.982 46.114 45.100 0.052 0.000 0.767 324 G HN 0.421 nan 8.290 nan 0.000 0.550 325 L N 1.423 122.675 121.223 0.049 0.000 2.027 325 L HA 0.202 4.542 4.340 -0.000 0.000 0.206 325 L C 2.798 179.667 176.870 -0.001 0.000 1.074 325 L CA 2.366 57.228 54.840 0.037 0.000 0.745 325 L CB -1.047 41.049 42.059 0.063 0.000 0.898 325 L HN 0.139 nan 8.230 nan 0.000 0.433 326 G N -1.541 107.289 108.800 0.050 0.000 2.422 326 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 326 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 326 G C 1.430 176.241 174.900 -0.149 0.000 1.146 326 G CA 0.723 45.869 45.100 0.077 0.000 0.769 326 G HN 0.601 nan 8.290 nan 0.000 0.547 327 W N 1.468 122.539 121.300 -0.382 0.000 2.355 327 W HA 0.050 4.710 4.660 -0.000 0.000 0.309 327 W C 2.828 179.214 176.519 -0.221 0.000 1.206 327 W CA 1.999 59.140 57.345 -0.341 0.000 1.284 327 W CB -0.005 29.223 29.460 -0.386 0.000 1.145 327 W HN 0.234 nan 8.180 nan 0.000 0.502 328 A N -0.016 122.927 122.820 0.204 0.000 2.024 328 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 328 A C 1.743 179.255 177.584 -0.120 0.000 1.164 328 A CA 1.784 53.895 52.037 0.122 0.000 0.643 328 A CB -0.538 18.509 19.000 0.078 0.000 0.806 328 A HN 0.408 nan 8.150 nan 0.000 0.451 329 K N -0.384 119.836 120.400 -0.300 0.000 2.372 329 K HA 0.231 4.551 4.320 -0.000 0.000 0.200 329 K C -0.038 176.227 176.600 -0.558 0.000 1.022 329 K CA 0.418 56.421 56.287 -0.473 0.000 1.125 329 K CB 0.317 32.380 32.500 -0.728 0.000 0.855 329 K HN 0.242 nan 8.250 nan 0.000 0.524 330 S N 2.105 117.501 115.700 -0.507 0.000 3.608 330 S HA -0.131 4.339 4.470 -0.000 0.000 0.382 330 S C -0.482 173.945 174.600 -0.288 0.000 0.945 330 S CA 0.401 58.335 58.200 -0.443 0.000 1.256 330 S CB -1.236 61.763 63.200 -0.336 0.000 0.913 330 S HN 0.383 nan 8.310 nan 0.000 0.518 331 H N 1.197 120.101 119.070 -0.277 0.000 2.483 331 H HA 0.658 5.214 4.556 -0.000 0.000 0.338 331 H C 0.614 175.724 175.328 -0.363 0.000 1.152 331 H CA -0.402 55.435 56.048 -0.352 0.000 1.264 331 H CB 1.536 30.984 29.762 -0.522 0.000 1.510 331 H HN 0.534 nan 8.280 nan 0.000 0.530 332 S N 1.350 116.899 115.700 -0.253 0.000 2.532 332 S HA 0.689 5.159 4.470 -0.000 0.000 0.301 332 S C -0.980 173.318 174.600 -0.503 0.000 1.083 332 S CA -0.833 57.243 58.200 -0.206 0.000 1.025 332 S CB 1.127 64.309 63.200 -0.029 0.000 1.056 332 S HN 0.295 nan 8.310 nan 0.000 0.494 333 F N 1.206 120.996 119.950 -0.268 0.000 2.493 333 F HA 0.450 4.977 4.527 -0.000 0.000 0.329 333 F C 0.502 176.024 175.800 -0.464 0.000 1.126 333 F CA -0.615 57.258 58.000 -0.211 0.000 0.937 333 F CB 1.584 40.556 39.000 -0.045 0.000 1.146 333 F HN 0.585 nan 8.300 nan 0.000 0.442 334 H N 1.535 120.697 119.070 0.153 0.000 2.589 334 H HA 0.520 5.076 4.556 -0.000 0.000 0.335 334 H C -0.214 175.186 175.328 0.121 0.000 1.019 334 H CA -0.469 55.637 56.048 0.098 0.000 1.213 334 H CB 2.124 31.890 29.762 0.006 0.000 1.472 334 H HN 0.718 nan 8.280 nan 0.000 0.508 335 T N 0.259 114.936 114.554 0.205 0.000 2.864 335 T HA 0.761 5.111 4.350 -0.000 0.000 0.289 335 T C 0.364 175.205 174.700 0.234 0.000 1.082 335 T CA -0.284 61.942 62.100 0.209 0.000 1.009 335 T CB 2.705 71.663 68.868 0.151 0.000 1.234 335 T HN 0.906 nan 8.240 nan 0.000 0.526 336 G N 0.356 109.298 108.800 0.237 0.000 2.479 336 G HA2 0.158 4.118 3.960 -0.000 0.000 0.686 336 G HA3 0.158 4.118 3.960 -0.000 0.000 0.686 336 G C -1.271 173.774 174.900 0.241 0.000 1.295 336 G CA -1.004 44.221 45.100 0.209 0.000 0.922 336 G HN 0.857 nan 8.290 nan 0.000 0.582 337 Q N 0.341 120.249 119.800 0.181 0.000 2.337 337 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 337 Q C 0.783 176.870 176.000 0.145 0.000 1.002 337 Q CA 0.393 56.330 55.803 0.223 0.000 0.888 337 Q CB 0.556 29.388 28.738 0.157 0.000 1.222 337 Q HN 0.630 nan 8.270 nan 0.000 0.400 338 T N 5.267 119.952 114.554 0.220 0.000 2.916 338 T HA 0.134 4.484 4.350 -0.000 0.000 0.303 338 T C -2.090 172.484 174.700 -0.209 0.000 1.025 338 T CA -0.783 61.276 62.100 -0.068 0.000 1.142 338 T CB 0.276 69.265 68.868 0.203 0.000 0.947 338 T HN 0.353 nan 8.240 nan 0.000 0.544 339 P HA 0.201 nan 4.420 nan 0.000 0.247 339 P C 0.965 178.127 177.300 -0.229 0.000 1.756 339 P CA -0.199 62.749 63.100 -0.253 0.000 1.117 339 P CB 0.097 31.666 31.700 -0.219 0.000 1.869 340 V N 3.377 123.168 119.914 -0.205 0.000 2.324 340 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 340 V C 2.529 178.555 176.094 -0.113 0.000 1.060 340 V CA 2.080 64.338 62.300 -0.071 0.000 1.042 340 V CB -1.027 30.747 31.823 -0.081 0.000 0.650 340 V HN 0.364 nan 8.190 nan 0.000 0.450 341 M N -0.585 118.888 119.600 -0.212 0.000 2.346 341 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 341 M C 2.222 178.353 176.300 -0.281 0.000 1.064 341 M CA 1.601 56.750 55.300 -0.251 0.000 1.083 341 M CB -0.460 31.931 32.600 -0.349 0.000 1.399 341 M HN 0.264 nan 8.290 nan 0.000 0.435 342 K N 0.014 120.170 120.400 -0.406 0.000 2.148 342 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 342 K C 0.757 177.060 176.600 -0.495 0.000 1.050 342 K CA 1.430 57.373 56.287 -0.574 0.000 0.942 342 K CB 0.193 32.110 32.500 -0.972 0.000 0.724 342 K HN 0.418 nan 8.250 nan 0.000 0.446 343 Y N -0.658 119.605 120.300 -0.060 0.000 2.432 343 Y HA 0.067 4.617 4.550 -0.000 0.000 0.252 343 Y C 1.597 177.403 175.900 -0.157 0.000 1.097 343 Y CA -0.320 57.713 58.100 -0.112 0.000 1.250 343 Y CB 0.130 38.532 38.460 -0.095 0.000 1.245 343 Y HN 0.138 nan 8.280 nan 0.000 0.522 344 N N 1.671 120.383 118.700 0.020 0.000 2.166 344 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 344 N C 1.701 177.188 175.510 -0.038 0.000 1.019 344 N CA 1.445 54.487 53.050 -0.013 0.000 0.856 344 N CB -0.477 37.999 38.487 -0.018 0.000 0.993 344 N HN 0.287 nan 8.380 nan 0.000 0.426 345 R N 0.350 120.820 120.500 -0.050 0.000 2.075 345 R HA 0.098 4.438 4.340 -0.000 0.000 0.232 345 R C 2.018 178.299 176.300 -0.031 0.000 1.126 345 R CA 1.288 57.364 56.100 -0.041 0.000 0.963 345 R CB -0.381 29.889 30.300 -0.050 0.000 0.858 345 R HN 0.331 nan 8.270 nan 0.000 0.435 346 A N 1.024 123.818 122.820 -0.043 0.000 1.930 346 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 346 A C 2.180 179.723 177.584 -0.068 0.000 1.175 346 A CA 0.969 52.977 52.037 -0.048 0.000 0.627 346 A CB -0.397 18.571 19.000 -0.053 0.000 0.815 346 A HN 0.325 nan 8.150 nan 0.000 0.443 347 L N -1.221 119.935 121.223 -0.111 0.000 2.141 347 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 347 L C 2.746 179.594 176.870 -0.037 0.000 1.094 347 L CA 1.396 56.167 54.840 -0.114 0.000 0.763 347 L CB -0.403 41.559 42.059 -0.162 0.000 0.908 347 L HN 0.564 nan 8.230 nan 0.000 0.437 348 M N -0.667 118.920 119.600 -0.021 0.000 2.117 348 M HA -0.237 4.242 4.480 -0.000 0.000 0.262 348 M C 2.327 178.652 176.300 0.043 0.000 1.065 348 M CA 1.695 56.996 55.300 0.001 0.000 1.114 348 M CB -0.023 32.574 32.600 -0.004 0.000 1.361 348 M HN 0.216 nan 8.290 nan 0.000 0.408 349 Q N 0.047 119.886 119.800 0.066 0.000 2.167 349 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 349 Q C 2.143 178.265 176.000 0.205 0.000 0.970 349 Q CA 1.663 57.569 55.803 0.171 0.000 0.855 349 Q CB -0.589 28.224 28.738 0.124 0.000 0.911 349 Q HN 0.707 nan 8.270 nan 0.000 0.438 350 A N 0.780 123.657 122.820 0.094 0.000 1.898 350 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 350 A C 2.164 179.811 177.584 0.105 0.000 1.181 350 A CA 0.951 53.042 52.037 0.090 0.000 0.620 350 A CB -0.552 18.467 19.000 0.031 0.000 0.819 350 A HN 0.287 nan 8.150 nan 0.000 0.442 351 I N -0.626 119.983 120.570 0.065 0.000 2.163 351 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 351 I C 2.481 178.618 176.117 0.034 0.000 1.081 351 I CA 1.152 62.475 61.300 0.037 0.000 1.353 351 I CB -0.295 37.708 38.000 0.005 0.000 1.054 351 I HN 0.249 nan 8.210 nan 0.000 0.407 352 M N -1.049 118.573 119.600 0.036 0.000 2.279 352 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 352 M C 1.416 177.628 176.300 -0.147 0.000 1.062 352 M CA 1.574 56.835 55.300 -0.066 0.000 1.099 352 M CB -1.156 31.394 32.600 -0.084 0.000 1.394 352 M HN 0.339 nan 8.290 nan 0.000 0.426 353 W N 0.498 121.786 121.300 -0.019 0.000 3.325 353 W HA 0.144 4.804 4.660 0.000 0.000 0.370 353 W C -0.206 176.305 176.519 -0.013 0.000 1.169 353 W CA -0.327 57.010 57.345 -0.015 0.000 1.874 353 W CB -0.332 29.121 29.460 -0.012 0.000 1.076 353 W HN 0.371 nan 8.180 nan 0.000 0.684 354 D N -0.408 120.066 120.400 0.122 0.000 2.723 354 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 354 D C 1.277 177.630 176.300 0.088 0.000 1.138 354 D CA 0.500 54.545 54.000 0.075 0.000 0.676 354 D CB -0.311 40.516 40.800 0.045 0.000 1.069 354 D HN 0.054 nan 8.370 nan 0.000 0.430 355 R N -0.182 120.379 120.500 0.103 0.000 2.312 355 R HA 0.399 4.739 4.340 -0.000 0.000 0.205 355 R C 0.709 177.045 176.300 0.060 0.000 0.904 355 R CA 0.081 56.228 56.100 0.079 0.000 1.052 355 R CB 0.622 30.971 30.300 0.081 0.000 1.014 355 R HN 0.497 nan 8.270 nan 0.000 0.503 356 I N 1.721 122.324 120.570 0.055 0.000 2.722 356 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 356 I C -1.425 174.715 176.117 0.038 0.000 1.267 356 I CA -0.763 60.568 61.300 0.051 0.000 1.036 356 I CB 1.983 40.018 38.000 0.059 0.000 1.281 356 I HN -0.009 nan 8.210 nan 0.000 0.423 357 N N 7.592 126.313 118.700 0.035 0.000 3.114 357 N HA 0.086 4.826 4.740 -0.000 0.000 0.289 357 N C 0.352 175.883 175.510 0.035 0.000 1.519 357 N CA -0.473 52.590 53.050 0.022 0.000 1.026 357 N CB 1.058 39.550 38.487 0.008 0.000 1.306 357 N HN 0.692 nan 8.380 nan 0.000 0.495 358 I N 1.397 121.988 120.570 0.035 0.000 2.252 358 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 358 I C 2.126 178.265 176.117 0.038 0.000 1.102 358 I CA 1.084 62.412 61.300 0.046 0.000 1.385 358 I CB -0.237 37.785 38.000 0.038 0.000 1.064 358 I HN 0.447 nan 8.210 nan 0.000 0.414 359 A N -0.083 122.746 122.820 0.015 0.000 1.908 359 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 359 A C 2.217 179.817 177.584 0.026 0.000 1.181 359 A CA 2.013 54.053 52.037 0.004 0.000 0.627 359 A CB -0.796 18.195 19.000 -0.014 0.000 0.818 359 A HN 0.588 nan 8.150 nan 0.000 0.445 360 E N -0.421 119.799 120.200 0.035 0.000 2.077 360 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 360 E C 2.008 178.677 176.600 0.116 0.000 0.989 360 E CA 1.268 57.702 56.400 0.056 0.000 0.800 360 E CB -0.315 29.400 29.700 0.024 0.000 0.746 360 E HN 0.401 nan 8.360 nan 0.000 0.452 361 V N 1.527 121.505 119.914 0.107 0.000 2.343 361 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 361 V C 2.479 178.747 176.094 0.290 0.000 1.051 361 V CA 1.849 64.251 62.300 0.171 0.000 1.036 361 V CB -0.383 31.551 31.823 0.186 0.000 0.654 361 V HN 0.293 nan 8.190 nan 0.000 0.451 362 V N -1.564 118.453 119.914 0.171 0.000 3.541 362 V HA 0.482 4.602 4.120 -0.000 0.000 0.267 362 V C 1.372 177.465 176.094 -0.001 0.000 1.213 362 V CA 0.649 63.012 62.300 0.105 0.000 1.149 362 V CB -0.636 31.207 31.823 0.034 0.000 0.822 362 V HN 0.820 nan 8.190 nan 0.000 0.462 363 G N 0.503 109.316 108.800 0.023 0.000 2.248 363 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.263 363 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.263 363 G C -0.070 174.716 174.900 -0.190 0.000 1.082 363 G CA 0.058 45.070 45.100 -0.146 0.000 0.863 363 G HN 0.806 nan 8.290 nan 0.000 0.495 364 V N 0.382 120.224 119.914 -0.119 0.000 2.617 364 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 364 V C 0.770 176.770 176.094 -0.157 0.000 1.040 364 V CA 1.331 63.545 62.300 -0.144 0.000 1.149 364 V CB 1.563 33.345 31.823 -0.069 0.000 0.914 364 V HN 0.714 nan 8.190 nan 0.000 0.487 365 Q N 4.570 124.231 119.800 -0.232 0.000 2.309 365 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 365 Q C -1.444 174.529 176.000 -0.044 0.000 1.023 365 Q CA -0.618 55.086 55.803 -0.165 0.000 0.758 365 Q CB 2.019 30.603 28.738 -0.256 0.000 1.247 365 Q HN 0.562 nan 8.270 nan 0.000 0.455 366 V N 6.328 126.259 119.914 0.027 0.000 2.498 366 V HA 0.412 4.532 4.120 -0.000 0.000 0.279 366 V C 0.344 176.465 176.094 0.044 0.000 1.048 366 V CA -0.148 62.190 62.300 0.063 0.000 0.967 366 V CB 0.563 32.443 31.823 0.095 0.000 0.988 366 V HN 0.753 nan 8.190 nan 0.000 0.473 367 I N 1.685 122.281 120.570 0.044 0.000 3.174 367 I HA 0.827 4.997 4.170 -0.000 0.000 0.313 367 I C 0.143 176.235 176.117 -0.041 0.000 1.155 367 I CA -0.752 60.561 61.300 0.022 0.000 0.977 367 I CB 2.402 40.447 38.000 0.076 0.000 1.248 367 I HN 0.551 nan 8.210 nan 0.000 0.453 368 S N 1.745 117.413 115.700 -0.053 0.000 2.681 368 S HA 0.315 4.785 4.470 -0.000 0.000 0.270 368 S C 0.697 175.256 174.600 -0.069 0.000 1.209 368 S CA -0.673 57.479 58.200 -0.079 0.000 0.988 368 S CB 1.566 64.722 63.200 -0.073 0.000 1.006 368 S HN 0.787 nan 8.310 nan 0.000 0.558 369 L N 0.599 121.769 121.223 -0.087 0.000 2.093 369 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 369 L C 1.633 178.472 176.870 -0.052 0.000 1.085 369 L CA 1.918 56.714 54.840 -0.074 0.000 0.755 369 L CB -1.101 40.895 42.059 -0.104 0.000 0.904 369 L HN 0.701 nan 8.230 nan 0.000 0.435 370 D N -0.232 120.137 120.400 -0.053 0.000 2.218 370 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 370 D C 1.210 177.486 176.300 -0.039 0.000 0.976 370 D CA 1.173 55.149 54.000 -0.040 0.000 0.853 370 D CB -0.117 40.661 40.800 -0.036 0.000 0.939 370 D HN 0.431 nan 8.370 nan 0.000 0.481 371 D N -0.197 120.176 120.400 -0.046 0.000 2.340 371 D HA 0.121 4.761 4.640 -0.000 0.000 0.220 371 D C 1.790 178.042 176.300 -0.080 0.000 1.039 371 D CA 0.059 54.025 54.000 -0.057 0.000 0.866 371 D CB 0.143 40.912 40.800 -0.052 0.000 0.913 371 D HN 0.058 nan 8.370 nan 0.000 0.523 372 A N 1.666 124.459 122.820 -0.046 0.000 1.883 372 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 372 A C -0.194 177.432 177.584 0.070 0.000 1.186 372 A CA 1.159 53.194 52.037 -0.002 0.000 0.624 372 A CB -1.337 17.696 19.000 0.055 0.000 0.822 372 A HN 0.174 nan 8.150 nan 0.000 0.444 373 P HA -0.202 nan 4.420 nan 0.000 0.215 373 P C 1.462 178.763 177.300 0.003 0.000 1.153 373 P CA 1.536 64.646 63.100 0.018 0.000 0.853 373 P CB -0.193 31.487 31.700 -0.033 0.000 0.788 374 R N -0.698 119.768 120.500 -0.056 0.000 2.115 374 R HA 0.032 4.372 4.340 -0.000 0.000 0.230 374 R C 2.385 178.558 176.300 -0.211 0.000 1.111 374 R CA 1.816 57.864 56.100 -0.088 0.000 0.976 374 R CB -2.119 28.135 30.300 -0.075 0.000 0.870 374 R HN 0.153 nan 8.270 nan 0.000 0.445 375 G N 0.980 109.544 108.800 -0.393 0.000 2.446 375 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 375 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 375 G C 1.083 175.587 174.900 -0.660 0.000 1.168 375 G CA 0.666 45.136 45.100 -1.051 0.000 0.771 375 G HN 0.270 nan 8.290 nan 0.000 0.551 376 Y N 1.237 121.346 120.300 -0.318 0.000 2.114 376 Y HA -0.108 4.442 4.550 -0.000 0.000 0.282 376 Y C 3.073 178.964 175.900 -0.015 0.000 1.165 376 Y CA 1.371 59.422 58.100 -0.082 0.000 1.148 376 Y CB -0.514 37.919 38.460 -0.044 0.000 0.972 376 Y HN 0.216 nan 8.280 nan 0.000 0.504 377 G N -0.521 108.337 108.800 0.098 0.000 2.421 377 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 377 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 377 G C 1.472 176.403 174.900 0.052 0.000 1.171 377 G CA 1.059 46.195 45.100 0.060 0.000 0.775 377 G HN 0.408 nan 8.290 nan 0.000 0.543 378 E N -0.334 119.881 120.200 0.026 0.000 2.077 378 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 378 E C 2.176 178.913 176.600 0.228 0.000 0.989 378 E CA 0.701 57.167 56.400 0.111 0.000 0.800 378 E CB -0.252 29.541 29.700 0.157 0.000 0.746 378 E HN 0.412 nan 8.360 nan 0.000 0.452 379 F N 2.730 122.734 119.950 0.090 0.000 2.102 379 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 379 F C 2.028 177.842 175.800 0.024 0.000 1.105 379 F CA 1.529 59.602 58.000 0.121 0.000 1.239 379 F CB -0.288 38.764 39.000 0.086 0.000 0.991 379 F HN -0.042 nan 8.300 nan 0.000 0.474 380 D N 0.010 120.416 120.400 0.010 0.000 2.149 380 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 380 D C 1.985 178.227 176.300 -0.097 0.000 0.990 380 D CA 1.223 55.166 54.000 -0.094 0.000 0.839 380 D CB -0.033 40.772 40.800 0.009 0.000 0.948 380 D HN 0.359 nan 8.370 nan 0.000 0.460 381 A N -0.315 122.485 122.820 -0.033 0.000 2.209 381 A HA 0.250 4.570 4.320 -0.000 0.000 0.212 381 A C 1.709 179.265 177.584 -0.047 0.000 1.158 381 A CA 1.441 53.461 52.037 -0.028 0.000 0.742 381 A CB -0.222 18.782 19.000 0.008 0.000 0.790 381 A HN 0.430 nan 8.150 nan 0.000 0.472 382 G N -1.271 107.476 108.800 -0.087 0.000 2.163 382 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.213 382 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.213 382 G C 0.392 175.271 174.900 -0.035 0.000 0.991 382 G CA 0.304 45.344 45.100 -0.100 0.000 0.653 382 G HN 1.726 nan 8.290 nan 0.000 0.518 383 V N -1.033 118.906 119.914 0.042 0.000 2.788 383 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 383 V C -1.245 174.862 176.094 0.021 0.000 1.069 383 V CA -0.793 61.541 62.300 0.057 0.000 1.173 383 V CB 0.951 32.852 31.823 0.130 0.000 0.925 383 V HN 0.200 nan 8.190 nan 0.000 0.492 384 P HA 0.422 nan 4.420 nan 0.000 0.219 384 P C -0.642 176.484 177.300 -0.291 0.000 1.832 384 P CA -0.038 62.969 63.100 -0.154 0.000 1.014 384 P CB -0.144 31.450 31.700 -0.177 0.000 1.939 385 K N 0.924 121.201 120.400 -0.205 0.000 2.482 385 K HA 0.556 4.876 4.320 -0.000 0.000 0.257 385 K C -0.707 175.656 176.600 -0.395 0.000 0.969 385 K CA -1.059 54.986 56.287 -0.404 0.000 0.842 385 K CB 1.982 34.051 32.500 -0.720 0.000 1.359 385 K HN -0.222 nan 8.250 nan 0.000 0.441 386 K N 2.182 122.291 120.400 -0.485 0.000 2.449 386 K HA 0.329 4.649 4.320 -0.000 0.000 0.257 386 K C -1.622 174.667 176.600 -0.518 0.000 0.989 386 K CA -0.360 55.666 56.287 -0.435 0.000 0.916 386 K CB 0.179 32.540 32.500 -0.231 0.000 1.136 386 K HN 0.348 nan 8.250 nan 0.000 0.439 387 F N 3.584 123.307 119.950 -0.378 0.000 2.472 387 F HA 0.266 4.793 4.527 -0.000 0.000 0.364 387 F C 0.161 175.826 175.800 -0.225 0.000 1.090 387 F CA -0.404 57.428 58.000 -0.280 0.000 1.188 387 F CB 0.989 39.791 39.000 -0.329 0.000 1.105 387 F HN 0.070 nan 8.300 nan 0.000 0.536 388 V N 6.191 126.122 119.914 0.028 0.000 2.350 388 V HA 0.326 4.446 4.120 -0.000 0.000 0.285 388 V C 0.119 176.251 176.094 0.064 0.000 1.014 388 V CA -0.779 61.540 62.300 0.030 0.000 0.831 388 V CB 1.230 33.083 31.823 0.050 0.000 1.000 388 V HN 0.517 nan 8.190 nan 0.000 0.433 389 I N 3.940 124.528 120.570 0.029 0.000 2.395 389 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 389 I C 0.011 176.129 176.117 0.003 0.000 1.023 389 I CA 0.044 61.344 61.300 -0.001 0.000 1.350 389 I CB 1.073 39.057 38.000 -0.027 0.000 1.409 389 I HN 0.538 nan 8.210 nan 0.000 0.507 390 D N 8.982 129.336 120.400 -0.077 0.000 2.479 390 D HA 0.257 4.897 4.640 -0.000 0.000 0.247 390 D C -1.655 174.541 176.300 -0.173 0.000 1.119 390 D CA -2.378 51.532 54.000 -0.149 0.000 0.922 390 D CB 1.220 41.709 40.800 -0.518 0.000 1.014 390 D HN 0.153 nan 8.370 nan 0.000 0.510 391 P HA -0.125 nan 4.420 nan 0.000 0.218 391 P C 0.560 177.579 177.300 -0.469 0.000 1.149 391 P CA 1.109 64.006 63.100 -0.339 0.000 0.817 391 P CB 0.218 31.659 31.700 -0.432 0.000 0.785 392 H N -0.861 118.148 119.070 -0.103 0.000 2.542 392 H HA 0.252 4.808 4.556 -0.000 0.000 0.283 392 H C 0.164 175.441 175.328 -0.085 0.000 1.059 392 H CA -0.201 55.798 56.048 -0.081 0.000 1.162 392 H CB 0.073 29.792 29.762 -0.070 0.000 1.539 392 H HN 0.121 nan 8.280 nan 0.000 0.543 393 K N 0.175 120.530 120.400 -0.076 0.000 3.257 393 K HA -0.176 4.144 4.320 -0.000 0.000 0.270 393 K C 0.707 177.248 176.600 -0.098 0.000 0.984 393 K CA 0.671 56.872 56.287 -0.143 0.000 0.739 393 K CB -1.663 30.782 32.500 -0.092 0.000 1.351 393 K HN 0.217 nan 8.250 nan 0.000 0.463 394 T N -0.611 113.903 114.554 -0.068 0.000 2.942 394 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 394 T C 1.159 175.930 174.700 0.118 0.000 1.062 394 T CA 1.521 63.660 62.100 0.065 0.000 1.139 394 T CB -0.146 68.834 68.868 0.188 0.000 0.883 394 T HN 0.595 nan 8.240 nan 0.000 0.468 395 F N -0.421 119.533 119.950 0.008 0.000 2.871 395 F HA 0.443 4.970 4.527 -0.000 0.000 0.344 395 F C 1.428 177.227 175.800 -0.002 0.000 1.078 395 F CA -0.319 57.681 58.000 0.000 0.000 1.149 395 F CB 0.023 39.020 39.000 -0.005 0.000 1.087 395 F HN 0.019 nan 8.300 nan 0.000 0.557 396 S N 0.487 115.874 115.700 -0.522 0.000 2.575 396 S HA 0.690 5.160 4.470 -0.000 0.000 0.237 396 S C 0.845 175.346 174.600 -0.165 0.000 0.975 396 S CA -0.029 57.972 58.200 -0.332 0.000 0.960 396 S CB -0.579 62.305 63.200 -0.527 0.000 0.822 396 S HN 0.495 nan 8.310 nan 0.000 0.472 397 A N 0.000 122.754 122.820 -0.111 0.000 2.254 397 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 397 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 397 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486