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 3nva_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNKYIVVTGG VLSSVGKGTL VASIGMLLKR RGYNVTAVKI DPYINVDAGT DATA SEQUENCE MNPYMHGEVF VTEDGAETDL DLGHYERFMD VNMTKYNNIT AGKVYFEVIK DATA SEQUENCE KEREGKYLGQ TVQIIPHVTD QIKDMIRYAS KINNAEITLV EIGGTVGDIE DATA SEQUENCE SLPFLEAVRQ LKLEEGEDNV IFVHIALVEY LSVTGELKTK PLQHSVQELR DATA SEQUENCE RIGIQPDFIV GRATLPLDDE TRRKIALFTN VKVDHIVSSY DVETSYEVPI DATA SEQUENCE ILESQKLVSK ILSRLKLEDR QVDLTDWISF VNNIKGINSK KTINIALVGK DATA SEQUENCE YTKLKDSYIS IKEAIYHASA YIGVRPKLIW IESTDLESDT KNLNEILGNV DATA SEQUENCE NGIIVLPGFG SRGAEGKIKA IKYAREHNIP FLGICFGFQL SIVEFARDVL DATA SEQUENCE GLSEANSTEI NPNTKDPVIT LLDEQKNVTQ LGGTMRLGAQ KIILKEGTIA DATA SEQUENCE YQLYGKKVVY ERHRHRYEVN PKYVDILEDA GLVVSGISEN GLVEIIELPS DATA SEQUENCE NKFFVATQAH PEFKSRPTNP SPIYLGFIRA VAS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.259 177.300 -0.068 0.000 1.155 2 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 N N 0.013 118.660 118.700 -0.089 0.000 2.502 3 N HA 0.550 5.288 4.740 -0.003 0.000 0.280 3 N C -0.401 174.925 175.510 -0.307 0.000 1.223 3 N CA -0.812 52.089 53.050 -0.250 0.000 0.966 3 N CB 1.095 39.343 38.487 -0.399 0.000 1.203 3 N HN -0.032 nan 8.380 nan 0.000 0.565 4 K N 0.378 120.504 120.400 -0.457 0.000 2.185 4 K HA 0.466 4.784 4.320 -0.003 0.000 0.240 4 K C -1.356 174.862 176.600 -0.636 0.000 0.983 4 K CA -0.486 55.576 56.287 -0.375 0.000 0.873 4 K CB 1.199 33.529 32.500 -0.283 0.000 1.118 4 K HN 0.585 nan 8.250 nan 0.000 0.441 5 Y N 0.448 120.666 120.300 -0.137 0.000 2.330 5 Y HA 0.331 4.879 4.550 -0.003 0.000 0.324 5 Y C -0.600 175.186 175.900 -0.190 0.000 1.093 5 Y CA -0.731 57.276 58.100 -0.155 0.000 1.103 5 Y CB 1.194 39.564 38.460 -0.150 0.000 1.183 5 Y HN 0.289 nan 8.280 nan 0.000 0.433 6 I N 4.592 125.131 120.570 -0.052 0.000 2.312 6 I HA 0.379 4.547 4.170 -0.003 0.000 0.290 6 I C -0.608 175.442 176.117 -0.112 0.000 1.008 6 I CA -0.585 60.650 61.300 -0.108 0.000 1.226 6 I CB 1.014 38.938 38.000 -0.127 0.000 1.371 6 I HN 0.224 nan 8.210 nan 0.000 0.468 7 V N 7.218 127.013 119.914 -0.197 0.000 2.394 7 V HA 0.504 4.622 4.120 -0.003 0.000 0.282 7 V C 0.028 176.121 176.094 -0.002 0.000 1.031 7 V CA -0.677 61.533 62.300 -0.148 0.000 0.881 7 V CB 1.691 33.314 31.823 -0.334 0.000 0.982 7 V HN 0.408 nan 8.190 nan 0.000 0.451 8 V N 4.342 124.277 119.914 0.035 0.000 2.604 8 V HA 0.815 4.934 4.120 -0.003 0.000 0.305 8 V C 0.192 176.332 176.094 0.076 0.000 1.043 8 V CA -0.229 62.105 62.300 0.057 0.000 0.888 8 V CB 2.148 33.967 31.823 -0.007 0.000 0.995 8 V HN 1.083 nan 8.190 nan 0.000 0.429 9 T N 0.296 114.905 114.554 0.090 0.000 2.696 9 T HA 0.925 5.273 4.350 -0.003 0.000 0.291 9 T C 0.364 174.989 174.700 -0.125 0.000 1.095 9 T CA 0.278 62.430 62.100 0.087 0.000 1.026 9 T CB 1.750 70.781 68.868 0.272 0.000 1.390 9 T HN 1.897 nan 8.240 nan 0.000 0.513 10 G N 0.079 108.807 108.800 -0.120 0.000 2.947 10 G HA2 0.242 4.200 3.960 -0.003 0.000 0.251 10 G HA3 0.242 4.200 3.960 -0.003 0.000 0.251 10 G C 1.349 176.165 174.900 -0.141 0.000 1.481 10 G CA 1.369 46.281 45.100 -0.313 0.000 1.006 10 G HN 2.484 nan 8.290 nan 0.000 0.561 11 G N -0.917 107.787 108.800 -0.159 0.000 3.773 11 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.355 11 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.355 11 G C 2.170 177.035 174.900 -0.059 0.000 1.323 11 G CA 3.422 48.468 45.100 -0.090 0.000 1.103 11 G HN 2.512 nan 8.290 nan 0.000 0.716 12 V N -1.603 118.287 119.914 -0.038 0.000 1.829 12 V HA -0.237 3.881 4.120 -0.003 0.000 0.077 12 V C 0.455 176.535 176.094 -0.023 0.000 0.722 12 V CA 2.692 64.979 62.300 -0.021 0.000 1.573 12 V CB -1.575 30.240 31.823 -0.013 0.000 1.665 12 V HN 1.312 nan 8.190 nan 0.000 0.866 13 L N -2.498 118.708 121.223 -0.029 0.000 2.801 13 L HA 0.636 4.974 4.340 -0.003 0.000 0.264 13 L C 0.672 177.527 176.870 -0.025 0.000 1.086 13 L CA 0.916 55.741 54.840 -0.025 0.000 0.920 13 L CB 1.450 43.494 42.059 -0.025 0.000 1.529 13 L HN -0.134 nan 8.230 nan 0.000 0.399 14 S N -1.675 114.013 115.700 -0.019 0.000 2.502 14 S HA 0.040 4.508 4.470 -0.003 0.000 0.215 14 S C 1.231 175.822 174.600 -0.015 0.000 1.009 14 S CA 0.833 59.026 58.200 -0.012 0.000 0.908 14 S CB 0.063 63.265 63.200 0.003 0.000 0.801 14 S HN 0.606 nan 8.310 nan 0.000 0.505 15 S N 1.193 116.884 115.700 -0.015 0.000 2.469 15 S HA -0.004 4.464 4.470 -0.003 0.000 0.238 15 S C 1.475 176.063 174.600 -0.021 0.000 0.998 15 S CA 1.008 59.200 58.200 -0.013 0.000 0.957 15 S CB -0.162 63.033 63.200 -0.009 0.000 0.764 15 S HN 0.438 nan 8.310 nan 0.000 0.514 16 V N 0.543 120.438 119.914 -0.031 0.000 3.406 16 V HA 0.251 4.369 4.120 -0.003 0.000 0.263 16 V C 1.770 177.829 176.094 -0.058 0.000 1.172 16 V CA 0.729 63.004 62.300 -0.042 0.000 1.140 16 V CB -0.941 30.853 31.823 -0.049 0.000 0.784 16 V HN 0.588 nan 8.190 nan 0.000 0.467 17 G N 0.529 109.289 108.800 -0.067 0.000 2.136 17 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.242 17 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.242 17 G C 0.929 175.759 174.900 -0.117 0.000 0.989 17 G CA 0.772 45.810 45.100 -0.102 0.000 0.682 17 G HN 0.401 nan 8.290 nan 0.000 0.522 18 K N -0.120 120.228 120.400 -0.086 0.000 2.015 18 K HA -0.166 4.152 4.320 -0.003 0.000 0.220 18 K C 2.809 179.363 176.600 -0.077 0.000 1.055 18 K CA 2.379 58.621 56.287 -0.076 0.000 0.951 18 K CB -0.764 31.704 32.500 -0.054 0.000 0.725 18 K HN 0.499 nan 8.250 nan 0.000 0.449 19 G N -0.241 108.522 108.800 -0.060 0.000 2.422 19 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 19 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 19 G C 1.480 176.265 174.900 -0.193 0.000 1.146 19 G CA 1.584 46.672 45.100 -0.019 0.000 0.769 19 G HN 0.524 nan 8.290 nan 0.000 0.547 20 T N 0.178 114.478 114.554 -0.423 0.000 2.857 20 T HA -0.019 4.329 4.350 -0.003 0.000 0.266 20 T C 2.314 176.727 174.700 -0.478 0.000 1.048 20 T CA 1.036 62.729 62.100 -0.678 0.000 1.139 20 T CB -0.238 68.259 68.868 -0.618 0.000 0.874 20 T HN 0.133 nan 8.240 nan 0.000 0.455 21 L N 1.457 122.516 121.223 -0.272 0.000 2.042 21 L HA -0.011 4.327 4.340 -0.003 0.000 0.210 21 L C 2.512 179.271 176.870 -0.184 0.000 1.076 21 L CA 1.410 56.135 54.840 -0.192 0.000 0.749 21 L CB -0.640 41.339 42.059 -0.134 0.000 0.893 21 L HN 0.106 nan 8.230 nan 0.000 0.432 22 V N 0.093 119.916 119.914 -0.152 0.000 2.295 22 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 22 V C 2.813 178.789 176.094 -0.196 0.000 1.049 22 V CA 1.654 63.868 62.300 -0.144 0.000 1.024 22 V CB -1.239 30.541 31.823 -0.070 0.000 0.648 22 V HN 0.630 nan 8.190 nan 0.000 0.447 23 A N -0.402 122.300 122.820 -0.196 0.000 1.883 23 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 23 A C 2.491 179.940 177.584 -0.226 0.000 1.186 23 A CA 2.357 54.257 52.037 -0.230 0.000 0.624 23 A CB -0.790 17.938 19.000 -0.452 0.000 0.822 23 A HN 0.510 nan 8.150 nan 0.000 0.444 24 S N -0.069 115.443 115.700 -0.313 0.000 2.353 24 S HA -0.160 4.308 4.470 -0.003 0.000 0.222 24 S C 1.844 176.379 174.600 -0.108 0.000 1.035 24 S CA 1.588 59.741 58.200 -0.079 0.000 1.025 24 S CB -0.555 62.607 63.200 -0.064 0.000 0.902 24 S HN 0.531 nan 8.310 nan 0.000 0.440 25 I N 1.441 121.925 120.570 -0.143 0.000 2.163 25 I HA -0.210 3.958 4.170 -0.003 0.000 0.243 25 I C 2.715 178.747 176.117 -0.142 0.000 1.085 25 I CA 1.262 62.475 61.300 -0.146 0.000 1.347 25 I CB -1.186 36.716 38.000 -0.163 0.000 1.044 25 I HN 0.394 nan 8.210 nan 0.000 0.408 26 G N 0.924 109.631 108.800 -0.155 0.000 2.553 26 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.218 26 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.218 26 G C 1.725 176.561 174.900 -0.107 0.000 1.195 26 G CA 1.170 46.183 45.100 -0.144 0.000 0.779 26 G HN 0.364 nan 8.290 nan 0.000 0.577 27 M N 0.160 119.705 119.600 -0.091 0.000 2.106 27 M HA -0.069 4.409 4.480 -0.003 0.000 0.259 27 M C 2.487 178.697 176.300 -0.150 0.000 1.068 27 M CA 1.555 56.780 55.300 -0.125 0.000 1.100 27 M CB -0.251 32.227 32.600 -0.204 0.000 1.351 27 M HN 0.255 nan 8.290 nan 0.000 0.404 28 L N 0.009 121.144 121.223 -0.147 0.000 2.083 28 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 28 L C 2.386 179.209 176.870 -0.078 0.000 1.083 28 L CA 0.992 55.757 54.840 -0.126 0.000 0.752 28 L CB -0.865 41.124 42.059 -0.115 0.000 0.899 28 L HN 0.410 nan 8.230 nan 0.000 0.433 29 L N 0.129 121.314 121.223 -0.062 0.000 2.027 29 L HA -0.216 4.122 4.340 -0.003 0.000 0.206 29 L C 2.756 179.633 176.870 0.011 0.000 1.074 29 L CA 1.401 56.242 54.840 0.001 0.000 0.745 29 L CB -0.549 41.497 42.059 -0.022 0.000 0.898 29 L HN 0.236 nan 8.230 nan 0.000 0.433 30 K N 0.589 120.969 120.400 -0.032 0.000 2.063 30 K HA -0.220 4.098 4.320 -0.003 0.000 0.208 30 K C 2.231 178.802 176.600 -0.049 0.000 1.048 30 K CA 1.530 57.798 56.287 -0.032 0.000 0.928 30 K CB -0.003 32.469 32.500 -0.047 0.000 0.713 30 K HN 0.060 nan 8.250 nan 0.000 0.442 31 R N 0.284 120.742 120.500 -0.069 0.000 2.241 31 R HA -0.005 4.333 4.340 -0.003 0.000 0.224 31 R C 0.897 177.141 176.300 -0.093 0.000 1.101 31 R CA 0.923 56.978 56.100 -0.075 0.000 0.995 31 R CB 0.041 30.293 30.300 -0.080 0.000 0.870 31 R HN 0.153 nan 8.270 nan 0.000 0.463 32 R N -0.269 120.164 120.500 -0.112 0.000 2.978 32 R HA 0.181 4.519 4.340 -0.003 0.000 0.298 32 R C 0.753 176.839 176.300 -0.356 0.000 1.296 32 R CA 0.420 56.394 56.100 -0.211 0.000 1.181 32 R CB 0.463 30.645 30.300 -0.196 0.000 1.348 32 R HN 0.327 nan 8.270 nan 0.000 0.585 33 G N 0.575 109.249 108.800 -0.210 0.000 2.562 33 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.241 33 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.241 33 G C 0.027 174.870 174.900 -0.095 0.000 1.120 33 G CA 0.204 45.193 45.100 -0.184 0.000 0.673 33 G HN 0.371 nan 8.290 nan 0.000 0.519 34 Y N 2.745 123.010 120.300 -0.059 0.000 2.729 34 Y HA 0.180 4.728 4.550 -0.003 0.000 0.331 34 Y C 1.288 177.142 175.900 -0.077 0.000 1.208 34 Y CA -0.690 57.368 58.100 -0.070 0.000 1.521 34 Y CB -0.026 38.387 38.460 -0.080 0.000 1.233 34 Y HN 0.205 nan 8.280 nan 0.000 0.539 35 N N 2.833 121.593 118.700 0.100 0.000 2.483 35 N HA 0.294 5.032 4.740 -0.003 0.000 0.264 35 N C -0.856 174.631 175.510 -0.039 0.000 1.197 35 N CA 0.198 53.253 53.050 0.008 0.000 0.927 35 N CB 0.984 39.462 38.487 -0.016 0.000 1.065 35 N HN 0.301 nan 8.380 nan 0.000 0.461 36 V N 0.356 120.237 119.914 -0.056 0.000 3.159 36 V HA 0.594 4.712 4.120 -0.003 0.000 0.308 36 V C 0.025 176.058 176.094 -0.101 0.000 1.190 36 V CA -0.840 61.401 62.300 -0.098 0.000 1.037 36 V CB 2.069 33.830 31.823 -0.104 0.000 1.060 36 V HN 0.582 nan 8.190 nan 0.000 0.437 37 T N 0.402 114.877 114.554 -0.133 0.000 2.889 37 T HA 0.779 5.127 4.350 -0.003 0.000 0.315 37 T C -1.217 173.364 174.700 -0.198 0.000 1.291 37 T CA 0.277 62.300 62.100 -0.127 0.000 1.028 37 T CB 1.746 70.563 68.868 -0.085 0.000 1.235 37 T HN 1.456 nan 8.240 nan 0.000 0.491 38 A N 2.254 124.908 122.820 -0.276 0.000 2.355 38 A HA 0.892 5.210 4.320 -0.003 0.000 0.324 38 A C -1.182 176.258 177.584 -0.240 0.000 1.117 38 A CA -0.540 51.209 52.037 -0.479 0.000 0.785 38 A CB 1.564 19.799 19.000 -1.274 0.000 1.254 38 A HN 0.730 nan 8.150 nan 0.000 0.453 39 V N 1.690 121.524 119.914 -0.133 0.000 2.686 39 V HA 0.481 4.599 4.120 -0.003 0.000 0.306 39 V C -0.497 175.654 176.094 0.095 0.000 1.065 39 V CA -0.676 61.653 62.300 0.049 0.000 0.894 39 V CB 1.930 33.786 31.823 0.054 0.000 1.004 39 V HN 0.975 nan 8.190 nan 0.000 0.424 40 K N 4.857 125.349 120.400 0.154 0.000 2.206 40 K HA 0.691 5.009 4.320 -0.003 0.000 0.264 40 K C -1.184 175.382 176.600 -0.058 0.000 0.967 40 K CA -0.240 56.091 56.287 0.073 0.000 0.844 40 K CB 1.249 33.782 32.500 0.054 0.000 1.099 40 K HN 0.613 nan 8.250 nan 0.000 0.441 41 I N 3.528 124.010 120.570 -0.147 0.000 2.377 41 I HA 0.277 4.445 4.170 -0.003 0.000 0.293 41 I C -0.580 175.275 176.117 -0.436 0.000 0.987 41 I CA -0.690 60.413 61.300 -0.327 0.000 1.185 41 I CB 1.674 39.419 38.000 -0.425 0.000 1.341 41 I HN 0.529 nan 8.210 nan 0.000 0.455 42 D N 8.487 128.543 120.400 -0.573 0.000 2.425 42 D HA 0.262 4.900 4.640 -0.003 0.000 0.240 42 D C -2.152 173.657 176.300 -0.820 0.000 1.080 42 D CA -1.196 52.356 54.000 -0.747 0.000 0.836 42 D CB 2.349 42.480 40.800 -1.116 0.000 1.125 42 D HN 0.216 nan 8.370 nan 0.000 0.525 43 P HA 0.055 nan 4.420 nan 0.000 0.255 43 P C -0.377 176.907 177.300 -0.027 0.000 1.427 43 P CA 0.023 62.959 63.100 -0.273 0.000 0.863 43 P CB -0.404 31.240 31.700 -0.094 0.000 1.444 44 Y N -2.186 118.107 120.300 -0.011 0.000 2.334 44 Y HA 0.333 4.881 4.550 -0.004 0.000 0.325 44 Y C 1.281 177.208 175.900 0.046 0.000 1.308 44 Y CA -1.245 56.856 58.100 0.000 0.000 1.389 44 Y CB -0.158 38.262 38.460 -0.067 0.000 1.328 44 Y HN -0.328 nan 8.280 nan 0.000 0.532 45 I N 0.587 121.355 120.570 0.329 0.000 3.427 45 I HA 0.001 4.169 4.170 -0.003 0.000 0.288 45 I C -0.205 176.035 176.117 0.205 0.000 1.249 45 I CA -0.465 60.964 61.300 0.215 0.000 1.421 45 I CB -1.844 36.209 38.000 0.089 0.000 1.086 45 I HN 0.629 nan 8.210 nan 0.000 0.448 46 N N 0.871 119.694 118.700 0.205 0.000 2.357 46 N HA -0.008 4.730 4.740 -0.003 0.000 0.257 46 N C 1.424 177.045 175.510 0.187 0.000 1.250 46 N CA 0.008 53.115 53.050 0.094 0.000 0.862 46 N CB 1.057 39.470 38.487 -0.124 0.000 1.066 46 N HN -0.143 nan 8.380 nan 0.000 0.468 47 V N 0.458 120.421 119.914 0.082 0.000 2.490 47 V HA -0.172 3.946 4.120 -0.003 0.000 0.250 47 V C 0.600 176.735 176.094 0.067 0.000 1.061 47 V CA 1.844 64.175 62.300 0.052 0.000 1.064 47 V CB -1.151 30.625 31.823 -0.079 0.000 0.670 47 V HN 0.964 nan 8.190 nan 0.000 0.461 48 D N -2.958 117.485 120.400 0.072 0.000 2.851 48 D HA 0.425 5.063 4.640 -0.003 0.000 0.339 48 D C 0.189 176.522 176.300 0.055 0.000 1.347 48 D CA 0.092 54.140 54.000 0.080 0.000 0.888 48 D CB 0.976 41.783 40.800 0.012 0.000 1.431 48 D HN -0.086 nan 8.370 nan 0.000 0.509 49 A N -0.824 122.015 122.820 0.031 0.000 2.275 49 A HA 0.462 4.780 4.320 -0.003 0.000 0.212 49 A C 1.621 179.180 177.584 -0.043 0.000 1.201 49 A CA 0.651 52.671 52.037 -0.028 0.000 0.843 49 A CB -0.825 18.171 19.000 -0.007 0.000 0.873 49 A HN 0.630 nan 8.150 nan 0.000 0.492 50 G N -0.030 108.755 108.800 -0.026 0.000 3.094 50 G HA2 0.155 4.113 3.960 -0.003 0.000 0.208 50 G HA3 0.155 4.113 3.960 -0.003 0.000 0.208 50 G C 0.935 175.830 174.900 -0.008 0.000 1.189 50 G CA 1.382 46.473 45.100 -0.014 0.000 0.856 50 G HN 0.658 nan 8.290 nan 0.000 0.510 51 T N -4.118 110.420 114.554 -0.027 0.000 3.087 51 T HA 0.410 4.758 4.350 -0.003 0.000 0.283 51 T C 0.640 175.323 174.700 -0.027 0.000 0.956 51 T CA -0.405 61.685 62.100 -0.017 0.000 0.894 51 T CB 0.021 68.875 68.868 -0.024 0.000 1.160 51 T HN 0.044 nan 8.240 nan 0.000 0.532 52 M N 2.986 122.556 119.600 -0.049 0.000 2.216 52 M HA 0.405 4.883 4.480 -0.003 0.000 0.356 52 M C -0.131 176.180 176.300 0.017 0.000 1.205 52 M CA -0.629 54.647 55.300 -0.040 0.000 1.122 52 M CB 1.007 33.521 32.600 -0.143 0.000 1.571 52 M HN 0.057 nan 8.290 nan 0.000 0.464 53 N N 4.693 123.431 118.700 0.063 0.000 2.452 53 N HA 0.105 4.843 4.740 -0.003 0.000 0.266 53 N C -2.083 173.345 175.510 -0.137 0.000 1.209 53 N CA -1.457 51.572 53.050 -0.035 0.000 0.929 53 N CB 0.909 39.343 38.487 -0.090 0.000 1.063 53 N HN 0.271 nan 8.380 nan 0.000 0.472 54 P HA -0.110 nan 4.420 nan 0.000 0.222 54 P C -0.356 176.708 177.300 -0.393 0.000 1.147 54 P CA 0.853 63.834 63.100 -0.198 0.000 0.790 54 P CB -0.120 31.517 31.700 -0.105 0.000 0.780 55 Y N 0.297 120.052 120.300 -0.909 0.000 2.411 55 Y HA 0.188 4.737 4.550 -0.003 0.000 0.333 55 Y C 1.696 177.146 175.900 -0.750 0.000 1.186 55 Y CA -0.707 56.813 58.100 -0.966 0.000 1.381 55 Y CB 0.112 37.807 38.460 -1.275 0.000 1.273 55 Y HN -0.130 nan 8.280 nan 0.000 0.546 56 M N 2.414 121.358 119.600 -1.093 0.000 2.868 56 M HA -0.405 4.073 4.480 -0.003 0.000 0.169 56 M C -0.549 175.423 176.300 -0.548 0.000 0.664 56 M CA 2.193 56.844 55.300 -1.081 0.000 0.646 56 M CB -0.836 30.849 32.600 -1.524 0.000 2.344 56 M HN 0.945 nan 8.290 nan 0.000 0.274 57 H N -1.422 117.448 119.070 -0.332 0.000 2.824 57 H HA 0.603 5.157 4.556 -0.003 0.000 0.238 57 H C 1.216 176.440 175.328 -0.173 0.000 0.931 57 H CA 1.442 57.351 56.048 -0.231 0.000 1.090 57 H CB 0.352 29.971 29.762 -0.238 0.000 1.433 57 H HN 0.649 nan 8.280 nan 0.000 0.437 58 G N 1.262 110.008 108.800 -0.090 0.000 2.592 58 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.684 58 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.684 58 G C -0.416 174.436 174.900 -0.080 0.000 1.291 58 G CA -0.262 44.784 45.100 -0.091 0.000 0.891 58 G HN 0.367 nan 8.290 nan 0.000 0.544 59 E N -0.876 119.287 120.200 -0.063 0.000 2.415 59 E HA 0.332 4.680 4.350 -0.003 0.000 0.262 59 E C -0.041 176.565 176.600 0.009 0.000 1.038 59 E CA -0.349 56.042 56.400 -0.015 0.000 0.921 59 E CB 0.885 30.630 29.700 0.074 0.000 0.950 59 E HN 0.587 nan 8.360 nan 0.000 0.438 60 V N 5.955 125.881 119.914 0.020 0.000 2.334 60 V HA 0.138 4.256 4.120 -0.003 0.000 0.267 60 V C -0.023 176.027 176.094 -0.073 0.000 1.040 60 V CA -0.346 61.947 62.300 -0.012 0.000 0.866 60 V CB -0.231 31.580 31.823 -0.020 0.000 1.019 60 V HN 0.545 nan 8.190 nan 0.000 0.468 61 F N 5.797 125.562 119.950 -0.308 0.000 2.410 61 F HA 0.507 5.032 4.527 -0.004 0.000 0.334 61 F C 0.141 175.545 175.800 -0.661 0.000 1.134 61 F CA 0.134 57.736 58.000 -0.663 0.000 1.227 61 F CB 1.112 39.823 39.000 -0.481 0.000 1.194 61 F HN 0.233 nan 8.300 nan 0.000 0.571 62 V N 4.018 122.963 119.914 -1.614 0.000 2.487 62 V HA 0.315 4.433 4.120 -0.003 0.000 0.298 62 V C -0.088 175.640 176.094 -0.610 0.000 1.028 62 V CA -0.712 61.126 62.300 -0.770 0.000 0.860 62 V CB 1.625 33.176 31.823 -0.452 0.000 0.991 62 V HN 0.923 nan 8.190 nan 0.000 0.427 63 T N 0.607 115.081 114.554 -0.135 0.000 2.849 63 T HA 0.283 4.631 4.350 -0.003 0.000 0.284 63 T C 0.996 175.699 174.700 0.005 0.000 1.004 63 T CA -0.508 61.610 62.100 0.030 0.000 1.021 63 T CB 1.217 70.134 68.868 0.081 0.000 1.013 63 T HN 0.579 nan 8.240 nan 0.000 0.527 64 E N 1.127 121.358 120.200 0.051 0.000 2.171 64 E HA -0.170 4.178 4.350 -0.003 0.000 0.197 64 E C 1.531 178.150 176.600 0.032 0.000 0.997 64 E CA 1.759 58.188 56.400 0.048 0.000 0.810 64 E CB -0.332 29.394 29.700 0.044 0.000 0.738 64 E HN 0.919 nan 8.360 nan 0.000 0.467 65 D N -1.185 119.225 120.400 0.017 0.000 2.336 65 D HA 0.052 4.690 4.640 -0.003 0.000 0.229 65 D C 1.167 177.462 176.300 -0.008 0.000 1.061 65 D CA 0.775 54.776 54.000 0.001 0.000 0.875 65 D CB -0.013 40.778 40.800 -0.016 0.000 0.904 65 D HN 0.170 nan 8.370 nan 0.000 0.525 66 G N -0.848 107.951 108.800 -0.002 0.000 2.157 66 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.248 66 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.248 66 G C 0.452 175.336 174.900 -0.026 0.000 0.979 66 G CA 0.028 45.127 45.100 -0.002 0.000 0.650 66 G HN 0.838 nan 8.290 nan 0.000 0.529 67 A N -0.002 122.792 122.820 -0.044 0.000 2.440 67 A HA 0.611 4.929 4.320 -0.003 0.000 0.251 67 A C 0.346 177.898 177.584 -0.053 0.000 1.089 67 A CA 0.216 52.221 52.037 -0.052 0.000 0.779 67 A CB 0.289 19.250 19.000 -0.065 0.000 1.022 67 A HN 0.489 nan 8.150 nan 0.000 0.492 68 E N 1.506 121.679 120.200 -0.045 0.000 2.081 68 E HA 0.418 4.766 4.350 -0.003 0.000 0.281 68 E C 0.268 176.853 176.600 -0.025 0.000 0.986 68 E CA -0.192 56.179 56.400 -0.048 0.000 0.796 68 E CB 1.145 30.826 29.700 -0.031 0.000 1.085 68 E HN 0.763 nan 8.360 nan 0.000 0.398 69 T N -0.386 114.157 114.554 -0.019 0.000 2.888 69 T HA 0.305 4.653 4.350 -0.003 0.000 0.288 69 T C -0.189 174.508 174.700 -0.004 0.000 1.063 69 T CA -1.096 61.005 62.100 0.002 0.000 1.010 69 T CB 1.393 70.264 68.868 0.005 0.000 1.214 69 T HN 0.252 nan 8.240 nan 0.000 0.533 70 D N 0.132 120.522 120.400 -0.016 0.000 2.488 70 D HA 0.125 4.763 4.640 -0.003 0.000 0.238 70 D C 1.638 177.847 176.300 -0.152 0.000 1.138 70 D CA -0.153 53.816 54.000 -0.053 0.000 0.873 70 D CB 0.535 41.301 40.800 -0.056 0.000 1.183 70 D HN 0.587 nan 8.370 nan 0.000 0.458 71 L N 1.286 122.416 121.223 -0.154 0.000 2.349 71 L HA -0.015 4.323 4.340 -0.003 0.000 0.220 71 L C 1.347 177.913 176.870 -0.506 0.000 1.130 71 L CA 1.327 56.019 54.840 -0.246 0.000 0.791 71 L CB -0.480 41.468 42.059 -0.185 0.000 0.918 71 L HN 0.301 nan 8.230 nan 0.000 0.444 72 D N 0.676 120.798 120.400 -0.463 0.000 2.218 72 D HA -0.116 4.522 4.640 -0.003 0.000 0.204 72 D C 2.235 177.892 176.300 -1.073 0.000 0.976 72 D CA 1.205 54.837 54.000 -0.613 0.000 0.853 72 D CB -0.080 40.453 40.800 -0.445 0.000 0.939 72 D HN 0.453 nan 8.370 nan 0.000 0.481 73 L N -0.096 120.567 121.223 -0.934 0.000 2.201 73 L HA -0.044 4.294 4.340 -0.003 0.000 0.212 73 L C 2.426 178.686 176.870 -1.016 0.000 1.105 73 L CA 1.104 55.393 54.840 -0.918 0.000 0.775 73 L CB -0.760 41.000 42.059 -0.498 0.000 0.913 73 L HN 0.073 nan 8.230 nan 0.000 0.440 74 G N -1.043 106.976 108.800 -1.301 0.000 2.402 74 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.216 74 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.216 74 G C 1.329 176.050 174.900 -0.299 0.000 1.162 74 G CA 0.257 44.684 45.100 -1.122 0.000 0.777 74 G HN 0.327 nan 8.290 nan 0.000 0.539 75 H N -0.189 118.741 119.070 -0.233 0.000 2.352 75 H HA -0.074 4.480 4.556 -0.003 0.000 0.299 75 H C 2.412 177.844 175.328 0.173 0.000 1.097 75 H CA 1.210 57.264 56.048 0.009 0.000 1.311 75 H CB -0.456 29.187 29.762 -0.197 0.000 1.377 75 H HN 0.377 nan 8.280 nan 0.000 0.504 76 Y N 1.205 121.528 120.300 0.038 0.000 2.181 76 Y HA -0.114 4.434 4.550 -0.004 0.000 0.288 76 Y C 2.538 178.490 175.900 0.085 0.000 1.146 76 Y CA 0.548 58.659 58.100 0.018 0.000 1.164 76 Y CB -0.619 37.803 38.460 -0.064 0.000 0.982 76 Y HN 0.305 nan 8.280 nan 0.000 0.515 77 E N -0.119 120.191 120.200 0.183 0.000 2.072 77 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 77 E C 2.309 179.041 176.600 0.220 0.000 0.985 77 E CA 0.731 57.232 56.400 0.169 0.000 0.801 77 E CB -0.131 29.661 29.700 0.154 0.000 0.750 77 E HN 0.442 nan 8.360 nan 0.000 0.452 78 R N -0.335 120.351 120.500 0.311 0.000 2.092 78 R HA -0.073 4.265 4.340 -0.003 0.000 0.231 78 R C 2.037 178.504 176.300 0.278 0.000 1.119 78 R CA 1.045 57.330 56.100 0.309 0.000 0.970 78 R CB -0.096 30.497 30.300 0.489 0.000 0.864 78 R HN 0.129 nan 8.270 nan 0.000 0.440 79 F N -0.294 119.792 119.950 0.226 0.000 2.317 79 F HA 0.087 4.612 4.527 -0.003 0.000 0.293 79 F C 1.976 177.767 175.800 -0.015 0.000 1.085 79 F CA 0.955 59.041 58.000 0.144 0.000 1.390 79 F CB 0.082 39.153 39.000 0.119 0.000 1.077 79 F HN -0.132 nan 8.300 nan 0.000 0.517 80 M N -0.905 118.817 119.600 0.203 0.000 2.371 80 M HA 0.102 4.580 4.480 -0.003 0.000 0.246 80 M C -0.242 176.086 176.300 0.047 0.000 1.103 80 M CA 0.153 55.494 55.300 0.068 0.000 1.010 80 M CB 0.062 32.687 32.600 0.042 0.000 1.457 80 M HN -0.089 nan 8.290 nan 0.000 0.486 81 D N 2.035 122.479 120.400 0.074 0.000 2.735 81 D HA -0.119 4.519 4.640 -0.003 0.000 0.235 81 D C -0.863 175.466 176.300 0.048 0.000 1.175 81 D CA 0.481 54.510 54.000 0.047 0.000 0.683 81 D CB -0.400 40.404 40.800 0.006 0.000 1.008 81 D HN 0.302 nan 8.370 nan 0.000 0.416 82 V N -1.554 118.404 119.914 0.073 0.000 3.040 82 V HA 0.737 4.855 4.120 -0.003 0.000 0.312 82 V C 0.039 176.188 176.094 0.091 0.000 1.115 82 V CA -1.202 61.136 62.300 0.064 0.000 0.998 82 V CB 2.224 34.075 31.823 0.047 0.000 1.042 82 V HN 0.113 nan 8.190 nan 0.000 0.433 83 N N 3.461 122.209 118.700 0.080 0.000 2.422 83 N HA 0.480 5.218 4.740 -0.003 0.000 0.264 83 N C -0.161 175.408 175.510 0.099 0.000 1.063 83 N CA -0.374 52.737 53.050 0.100 0.000 0.959 83 N CB 0.967 39.501 38.487 0.078 0.000 1.087 83 N HN 0.682 nan 8.380 nan 0.000 0.483 84 M N 0.633 120.310 119.600 0.127 0.000 2.163 84 M HA 0.261 4.739 4.480 -0.003 0.000 0.305 84 M C 0.992 177.351 176.300 0.099 0.000 1.166 84 M CA -0.131 55.239 55.300 0.117 0.000 1.132 84 M CB 0.524 33.196 32.600 0.121 0.000 1.413 84 M HN 0.595 nan 8.290 nan 0.000 0.478 85 T N -2.326 112.279 114.554 0.085 0.000 2.831 85 T HA 0.454 4.802 4.350 -0.003 0.000 0.287 85 T C 0.752 175.429 174.700 -0.039 0.000 1.070 85 T CA -0.949 61.172 62.100 0.035 0.000 1.010 85 T CB 1.411 70.342 68.868 0.106 0.000 1.264 85 T HN 0.738 nan 8.240 nan 0.000 0.532 86 K N -0.296 119.975 120.400 -0.215 0.000 2.281 86 K HA -0.132 4.186 4.320 -0.003 0.000 0.203 86 K C 1.117 177.573 176.600 -0.240 0.000 1.046 86 K CA 1.476 57.589 56.287 -0.289 0.000 0.938 86 K CB -0.678 31.551 32.500 -0.452 0.000 0.737 86 K HN 0.714 nan 8.250 nan 0.000 0.458 87 Y N 1.064 121.428 120.300 0.106 0.000 2.523 87 Y HA 0.102 4.650 4.550 -0.004 0.000 0.279 87 Y C 1.078 177.040 175.900 0.103 0.000 1.139 87 Y CA 0.104 58.283 58.100 0.131 0.000 1.296 87 Y CB 0.007 38.600 38.460 0.221 0.000 1.045 87 Y HN 0.150 nan 8.280 nan 0.000 0.538 88 N N 0.167 118.978 118.700 0.184 0.000 2.461 88 N HA -0.071 4.667 4.740 -0.003 0.000 0.188 88 N C -0.126 175.455 175.510 0.119 0.000 1.134 88 N CA 0.200 53.341 53.050 0.151 0.000 0.878 88 N CB 0.139 38.714 38.487 0.147 0.000 0.972 88 N HN 0.237 nan 8.380 nan 0.000 0.456 89 N N 0.856 119.602 118.700 0.077 0.000 2.524 89 N HA 0.267 5.005 4.740 -0.003 0.000 0.261 89 N C -1.342 174.179 175.510 0.017 0.000 0.998 89 N CA -0.301 52.764 53.050 0.026 0.000 0.915 89 N CB 0.776 39.259 38.487 -0.007 0.000 1.187 89 N HN -0.063 nan 8.380 nan 0.000 0.507 90 I N 2.857 123.424 120.570 -0.006 0.000 2.315 90 I HA 0.200 4.368 4.170 -0.003 0.000 0.291 90 I C 0.545 176.594 176.117 -0.113 0.000 1.006 90 I CA -0.532 60.768 61.300 -0.000 0.000 1.265 90 I CB 1.520 39.552 38.000 0.053 0.000 1.387 90 I HN 0.421 nan 8.210 nan 0.000 0.475 91 T N 2.124 116.648 114.554 -0.050 0.000 2.856 91 T HA 0.547 4.895 4.350 -0.003 0.000 0.283 91 T C 0.963 175.731 174.700 0.113 0.000 1.008 91 T CA -0.437 61.594 62.100 -0.116 0.000 0.997 91 T CB 2.109 70.929 68.868 -0.080 0.000 0.992 91 T HN 0.612 nan 8.240 nan 0.000 0.454 92 A N 3.031 125.968 122.820 0.194 0.000 1.903 92 A HA 0.042 4.360 4.320 -0.003 0.000 0.219 92 A C 2.443 180.272 177.584 0.408 0.000 1.191 92 A CA 2.435 54.753 52.037 0.469 0.000 0.638 92 A CB -1.796 17.522 19.000 0.531 0.000 0.823 92 A HN 1.286 nan 8.150 nan 0.000 0.451 93 G N -0.184 108.797 108.800 0.302 0.000 2.599 93 G HA2 -0.406 3.552 3.960 -0.003 0.000 0.219 93 G HA3 -0.406 3.552 3.960 -0.003 0.000 0.219 93 G C 1.656 176.718 174.900 0.270 0.000 1.193 93 G CA 1.870 47.133 45.100 0.271 0.000 0.778 93 G HN 0.560 nan 8.290 nan 0.000 0.589 94 K N 0.169 120.692 120.400 0.204 0.000 2.057 94 K HA 0.012 4.330 4.320 -0.003 0.000 0.207 94 K C 2.615 179.367 176.600 0.253 0.000 1.049 94 K CA 1.253 57.660 56.287 0.200 0.000 0.931 94 K CB -0.722 31.857 32.500 0.131 0.000 0.714 94 K HN 0.225 nan 8.250 nan 0.000 0.440 95 V N 0.123 120.156 119.914 0.199 0.000 2.270 95 V HA -0.237 3.881 4.120 -0.003 0.000 0.245 95 V C 1.971 178.109 176.094 0.075 0.000 1.043 95 V CA 1.821 64.177 62.300 0.094 0.000 1.014 95 V CB -0.665 31.147 31.823 -0.019 0.000 0.645 95 V HN 0.220 nan 8.190 nan 0.000 0.447 96 Y N -0.758 119.624 120.300 0.137 0.000 2.181 96 Y HA -0.236 4.311 4.550 -0.004 0.000 0.288 96 Y C 2.276 178.252 175.900 0.127 0.000 1.146 96 Y CA 1.969 60.132 58.100 0.104 0.000 1.164 96 Y CB -0.693 37.828 38.460 0.102 0.000 0.982 96 Y HN 0.256 nan 8.280 nan 0.000 0.515 97 F N 1.025 121.096 119.950 0.201 0.000 2.095 97 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 97 F C 2.247 178.108 175.800 0.101 0.000 1.104 97 F CA 1.737 59.814 58.000 0.129 0.000 1.232 97 F CB -0.196 38.865 39.000 0.103 0.000 0.987 97 F HN -0.054 nan 8.300 nan 0.000 0.475 98 E N 0.189 120.506 120.200 0.195 0.000 2.077 98 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 98 E C 2.527 179.139 176.600 0.020 0.000 0.989 98 E CA 1.511 57.958 56.400 0.079 0.000 0.800 98 E CB -0.860 28.923 29.700 0.138 0.000 0.746 98 E HN 0.355 nan 8.360 nan 0.000 0.452 99 V N 1.570 121.522 119.914 0.063 0.000 2.307 99 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 99 V C 2.469 178.620 176.094 0.095 0.000 1.045 99 V CA 1.315 63.684 62.300 0.116 0.000 1.024 99 V CB -0.436 31.401 31.823 0.023 0.000 0.651 99 V HN 0.199 nan 8.190 nan 0.000 0.449 100 I N 0.032 120.611 120.570 0.015 0.000 2.264 100 I HA -0.298 3.870 4.170 -0.003 0.000 0.248 100 I C 2.592 178.650 176.117 -0.098 0.000 1.111 100 I CA 1.901 63.182 61.300 -0.032 0.000 1.382 100 I CB -0.412 37.566 38.000 -0.037 0.000 1.060 100 I HN 0.321 nan 8.210 nan 0.000 0.418 101 K N 1.474 121.743 120.400 -0.219 0.000 2.062 101 K HA -0.190 4.128 4.320 -0.003 0.000 0.205 101 K C 2.120 178.651 176.600 -0.114 0.000 1.051 101 K CA 1.378 57.514 56.287 -0.252 0.000 0.941 101 K CB 0.090 32.333 32.500 -0.428 0.000 0.719 101 K HN 0.099 nan 8.250 nan 0.000 0.440 102 K N 0.919 121.283 120.400 -0.061 0.000 2.057 102 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 102 K C 2.139 178.719 176.600 -0.033 0.000 1.049 102 K CA 1.348 57.577 56.287 -0.097 0.000 0.931 102 K CB -0.037 32.351 32.500 -0.187 0.000 0.714 102 K HN 0.183 nan 8.250 nan 0.000 0.440 103 E N 0.840 121.165 120.200 0.208 0.000 2.038 103 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 103 E C 1.936 178.573 176.600 0.061 0.000 1.000 103 E CA 1.329 57.874 56.400 0.241 0.000 0.803 103 E CB 0.078 29.863 29.700 0.141 0.000 0.750 103 E HN -0.025 nan 8.360 nan 0.000 0.448 104 R N 0.888 121.392 120.500 0.008 0.000 2.200 104 R HA -0.075 4.263 4.340 -0.003 0.000 0.234 104 R C 1.605 177.890 176.300 -0.025 0.000 1.127 104 R CA 1.005 57.093 56.100 -0.019 0.000 0.989 104 R CB -0.258 30.016 30.300 -0.043 0.000 0.869 104 R HN 0.338 nan 8.270 nan 0.000 0.459 105 E N -1.382 118.796 120.200 -0.037 0.000 2.463 105 E HA 0.164 4.512 4.350 -0.003 0.000 0.193 105 E C 0.573 177.143 176.600 -0.051 0.000 1.041 105 E CA 0.346 56.717 56.400 -0.049 0.000 0.879 105 E CB 0.425 30.084 29.700 -0.068 0.000 0.997 105 E HN 0.397 nan 8.360 nan 0.000 0.478 106 G N 2.434 111.216 108.800 -0.031 0.000 2.168 106 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.257 106 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.257 106 G C 0.970 175.830 174.900 -0.066 0.000 0.997 106 G CA 0.533 45.619 45.100 -0.023 0.000 0.708 106 G HN 0.153 nan 8.290 nan 0.000 0.520 107 K N -0.848 119.455 120.400 -0.160 0.000 2.442 107 K HA 0.026 4.344 4.320 -0.003 0.000 0.198 107 K C 1.291 177.657 176.600 -0.390 0.000 1.042 107 K CA 0.934 57.045 56.287 -0.293 0.000 0.958 107 K CB -0.030 32.225 32.500 -0.407 0.000 0.766 107 K HN 0.667 nan 8.250 nan 0.000 0.474 108 Y N 0.048 120.334 120.300 -0.023 0.000 2.457 108 Y HA 0.105 4.653 4.550 -0.004 0.000 0.263 108 Y C 0.359 176.253 175.900 -0.009 0.000 1.164 108 Y CA -0.551 57.541 58.100 -0.013 0.000 1.274 108 Y CB 0.373 38.794 38.460 -0.066 0.000 1.097 108 Y HN -0.220 nan 8.280 nan 0.000 0.523 109 L N 0.681 121.949 121.223 0.075 0.000 3.717 109 L HA -0.281 4.057 4.340 -0.003 0.000 0.414 109 L C 1.261 178.160 176.870 0.049 0.000 1.228 109 L CA 1.403 56.271 54.840 0.046 0.000 0.918 109 L CB -1.948 40.135 42.059 0.040 0.000 1.865 109 L HN 0.616 nan 8.230 nan 0.000 0.922 110 G N -1.738 107.090 108.800 0.047 0.000 2.176 110 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.253 110 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.253 110 G C 0.505 175.417 174.900 0.020 0.000 0.979 110 G CA 0.493 45.609 45.100 0.026 0.000 0.641 110 G HN 0.560 nan 8.290 nan 0.000 0.530 111 Q N 0.995 120.818 119.800 0.038 0.000 2.474 111 Q HA 0.430 4.768 4.340 -0.003 0.000 0.256 111 Q C 0.804 176.760 176.000 -0.072 0.000 1.048 111 Q CA 0.801 56.613 55.803 0.015 0.000 0.922 111 Q CB 0.353 29.141 28.738 0.083 0.000 1.288 111 Q HN 0.524 nan 8.270 nan 0.000 0.484 112 T N -1.843 112.666 114.554 -0.076 0.000 2.723 112 T HA 0.347 4.695 4.350 -0.003 0.000 0.297 112 T C -0.063 174.475 174.700 -0.270 0.000 0.925 112 T CA -0.867 61.160 62.100 -0.122 0.000 1.030 112 T CB 0.186 69.020 68.868 -0.056 0.000 0.905 112 T HN 0.249 nan 8.240 nan 0.000 0.502 113 V N 5.114 124.758 119.914 -0.451 0.000 2.427 113 V HA 0.238 4.356 4.120 -0.003 0.000 0.268 113 V C 0.369 176.254 176.094 -0.348 0.000 1.046 113 V CA -0.250 61.557 62.300 -0.821 0.000 0.970 113 V CB -0.005 31.321 31.823 -0.828 0.000 1.001 113 V HN 0.900 nan 8.190 nan 0.000 0.476 114 Q N 3.306 123.041 119.800 -0.109 0.000 2.495 114 Q HA 0.518 4.856 4.340 -0.003 0.000 0.283 114 Q C 0.686 176.697 176.000 0.019 0.000 1.097 114 Q CA -1.115 54.688 55.803 -0.000 0.000 0.836 114 Q CB 1.864 30.618 28.738 0.027 0.000 1.426 114 Q HN 0.352 nan 8.270 nan 0.000 0.459 115 I N 0.210 120.775 120.570 -0.009 0.000 2.053 115 I HA -0.213 3.955 4.170 -0.003 0.000 0.236 115 I C 0.972 177.047 176.117 -0.070 0.000 1.038 115 I CA 1.835 63.104 61.300 -0.051 0.000 1.304 115 I CB -0.618 37.363 38.000 -0.032 0.000 1.023 115 I HN 0.533 nan 8.210 nan 0.000 0.395 116 I N 2.279 122.819 120.570 -0.050 0.000 2.315 116 I HA 0.145 4.313 4.170 -0.003 0.000 0.291 116 I C -1.481 174.599 176.117 -0.061 0.000 1.006 116 I CA -1.291 59.967 61.300 -0.070 0.000 1.265 116 I CB 0.887 38.849 38.000 -0.064 0.000 1.387 116 I HN 0.073 nan 8.210 nan 0.000 0.475 117 P HA 0.153 nan 4.420 nan 0.000 0.275 117 P C 0.876 178.027 177.300 -0.248 0.000 1.310 117 P CA 0.492 63.461 63.100 -0.218 0.000 0.904 117 P CB 0.286 31.824 31.700 -0.270 0.000 1.381 118 H N -0.023 118.956 119.070 -0.151 0.000 2.353 118 H HA -0.070 4.485 4.556 -0.002 0.000 0.300 118 H C 1.988 177.212 175.328 -0.173 0.000 1.090 118 H CA 1.616 57.551 56.048 -0.187 0.000 1.327 118 H CB -0.974 28.565 29.762 -0.372 0.000 1.383 118 H HN -0.122 nan 8.280 nan 0.000 0.508 119 V N 0.498 120.354 119.914 -0.096 0.000 2.323 119 V HA -0.230 3.888 4.120 -0.003 0.000 0.244 119 V C 2.452 178.412 176.094 -0.223 0.000 1.041 119 V CA 2.072 64.242 62.300 -0.216 0.000 1.025 119 V CB -0.912 30.713 31.823 -0.330 0.000 0.656 119 V HN 0.660 nan 8.190 nan 0.000 0.451 120 T N -1.570 112.868 114.554 -0.195 0.000 2.849 120 T HA -0.221 4.127 4.350 -0.003 0.000 0.270 120 T C 1.417 176.039 174.700 -0.130 0.000 1.066 120 T CA 1.663 63.656 62.100 -0.178 0.000 1.130 120 T CB -0.399 68.384 68.868 -0.142 0.000 0.864 120 T HN 0.425 nan 8.240 nan 0.000 0.481 121 D N 0.792 121.127 120.400 -0.107 0.000 2.213 121 D HA -0.000 4.638 4.640 -0.003 0.000 0.205 121 D C 2.240 178.518 176.300 -0.037 0.000 0.961 121 D CA 0.742 54.701 54.000 -0.068 0.000 0.853 121 D CB -0.389 40.373 40.800 -0.062 0.000 0.967 121 D HN 0.404 nan 8.370 nan 0.000 0.496 122 Q N 0.783 120.562 119.800 -0.036 0.000 2.084 122 Q HA -0.069 4.269 4.340 -0.003 0.000 0.202 122 Q C 2.069 178.059 176.000 -0.016 0.000 0.978 122 Q CA 1.098 56.893 55.803 -0.013 0.000 0.844 122 Q CB -0.287 28.438 28.738 -0.022 0.000 0.898 122 Q HN 0.281 nan 8.270 nan 0.000 0.426 123 I N 0.190 120.726 120.570 -0.057 0.000 2.163 123 I HA -0.327 3.841 4.170 -0.003 0.000 0.243 123 I C 2.168 178.289 176.117 0.007 0.000 1.085 123 I CA 1.581 62.873 61.300 -0.013 0.000 1.347 123 I CB -0.355 37.589 38.000 -0.093 0.000 1.044 123 I HN 0.219 nan 8.210 nan 0.000 0.408 124 K N 0.550 120.931 120.400 -0.032 0.000 2.057 124 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 124 K C 1.696 178.290 176.600 -0.009 0.000 1.050 124 K CA 1.654 57.915 56.287 -0.044 0.000 0.935 124 K CB -0.281 32.179 32.500 -0.067 0.000 0.715 124 K HN 0.246 nan 8.250 nan 0.000 0.439 125 D N 0.889 121.292 120.400 0.006 0.000 2.123 125 D HA -0.154 4.484 4.640 -0.003 0.000 0.196 125 D C 1.839 178.180 176.300 0.069 0.000 0.992 125 D CA 1.421 55.439 54.000 0.031 0.000 0.833 125 D CB -0.082 40.725 40.800 0.012 0.000 0.954 125 D HN 0.170 nan 8.370 nan 0.000 0.455 126 M N -0.385 119.256 119.600 0.069 0.000 2.156 126 M HA -0.007 4.471 4.480 -0.003 0.000 0.264 126 M C 2.132 178.519 176.300 0.145 0.000 1.067 126 M CA 0.811 56.181 55.300 0.117 0.000 1.131 126 M CB 0.014 32.687 32.600 0.121 0.000 1.368 126 M HN -0.006 nan 8.290 nan 0.000 0.416 127 I N -0.136 120.493 120.570 0.098 0.000 2.113 127 I HA -0.309 3.859 4.170 -0.003 0.000 0.238 127 I C 2.540 178.734 176.117 0.128 0.000 1.070 127 I CA 1.513 62.869 61.300 0.092 0.000 1.332 127 I CB -0.602 37.398 38.000 0.000 0.000 1.044 127 I HN 0.293 nan 8.210 nan 0.000 0.402 128 R N -0.208 120.352 120.500 0.101 0.000 2.105 128 R HA -0.232 4.106 4.340 -0.003 0.000 0.239 128 R C 2.365 178.727 176.300 0.103 0.000 1.135 128 R CA 1.719 57.900 56.100 0.134 0.000 0.967 128 R CB -0.596 29.759 30.300 0.092 0.000 0.861 128 R HN 0.399 nan 8.270 nan 0.000 0.442 129 Y N 1.141 121.431 120.300 -0.017 0.000 2.242 129 Y HA -0.149 4.400 4.550 -0.003 0.000 0.291 129 Y C 2.292 178.135 175.900 -0.096 0.000 1.137 129 Y CA 1.191 59.238 58.100 -0.088 0.000 1.181 129 Y CB -0.232 38.130 38.460 -0.163 0.000 0.989 129 Y HN 0.038 nan 8.280 nan 0.000 0.527 130 A N -0.910 121.930 122.820 0.033 0.000 1.972 130 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 130 A C 2.368 179.912 177.584 -0.066 0.000 1.169 130 A CA 1.939 53.984 52.037 0.015 0.000 0.635 130 A CB -0.979 18.104 19.000 0.137 0.000 0.810 130 A HN 0.490 nan 8.150 nan 0.000 0.446 131 S N 0.111 115.786 115.700 -0.042 0.000 2.368 131 S HA -0.147 4.321 4.470 -0.003 0.000 0.224 131 S C 1.979 176.495 174.600 -0.140 0.000 1.029 131 S CA 1.624 59.779 58.200 -0.074 0.000 0.988 131 S CB -0.221 62.965 63.200 -0.023 0.000 0.838 131 S HN 0.863 nan 8.310 nan 0.000 0.462 132 K N 0.867 121.148 120.400 -0.198 0.000 2.137 132 K HA 0.198 4.516 4.320 -0.003 0.000 0.202 132 K C 1.948 178.383 176.600 -0.274 0.000 1.052 132 K CA 0.783 56.940 56.287 -0.216 0.000 0.961 132 K CB -0.325 32.059 32.500 -0.194 0.000 0.741 132 K HN 0.257 nan 8.250 nan 0.000 0.452 133 I N 1.864 122.167 120.570 -0.445 0.000 2.761 133 I HA -0.113 4.055 4.170 -0.003 0.000 0.261 133 I C 0.794 176.812 176.117 -0.166 0.000 1.198 133 I CA 0.716 61.794 61.300 -0.369 0.000 1.482 133 I CB 0.092 37.745 38.000 -0.579 0.000 1.100 133 I HN 0.195 nan 8.210 nan 0.000 0.445 134 N N 1.711 120.330 118.700 -0.134 0.000 2.322 134 N HA -0.006 4.732 4.740 -0.003 0.000 0.194 134 N C -0.149 175.317 175.510 -0.073 0.000 1.126 134 N CA 0.174 53.183 53.050 -0.068 0.000 0.845 134 N CB -0.216 38.248 38.487 -0.039 0.000 0.976 134 N HN 0.213 nan 8.380 nan 0.000 0.475 135 N N 0.594 119.237 118.700 -0.094 0.000 2.714 135 N HA -0.187 4.551 4.740 -0.003 0.000 0.253 135 N C -0.865 174.596 175.510 -0.081 0.000 1.024 135 N CA 0.648 53.650 53.050 -0.081 0.000 0.726 135 N CB -0.948 37.504 38.487 -0.058 0.000 0.908 135 N HN 0.293 nan 8.380 nan 0.000 0.542 136 A N -0.150 122.607 122.820 -0.105 0.000 2.304 136 A HA 0.412 4.730 4.320 -0.003 0.000 0.323 136 A C 1.075 178.563 177.584 -0.160 0.000 1.195 136 A CA -0.526 51.437 52.037 -0.124 0.000 0.826 136 A CB 1.112 20.028 19.000 -0.139 0.000 1.184 136 A HN 0.340 nan 8.150 nan 0.000 0.496 137 E N 1.348 121.452 120.200 -0.158 0.000 2.230 137 E HA 0.138 4.486 4.350 -0.003 0.000 0.192 137 E C -0.235 176.189 176.600 -0.293 0.000 0.987 137 E CA 0.708 56.988 56.400 -0.199 0.000 0.841 137 E CB 0.133 29.732 29.700 -0.168 0.000 0.783 137 E HN 0.738 nan 8.360 nan 0.000 0.481 138 I N -0.199 120.199 120.570 -0.286 0.000 2.647 138 I HA 0.265 4.433 4.170 -0.003 0.000 0.295 138 I C -0.890 175.043 176.117 -0.307 0.000 1.078 138 I CA -0.659 60.442 61.300 -0.332 0.000 1.048 138 I CB 2.623 40.451 38.000 -0.286 0.000 1.239 138 I HN -0.271 nan 8.210 nan 0.000 0.421 139 T N 5.773 120.120 114.554 -0.346 0.000 3.031 139 T HA 0.479 4.827 4.350 -0.003 0.000 0.305 139 T C -0.528 174.100 174.700 -0.119 0.000 0.985 139 T CA -0.488 61.476 62.100 -0.228 0.000 1.008 139 T CB 1.189 69.928 68.868 -0.215 0.000 1.005 139 T HN 0.196 nan 8.240 nan 0.000 0.444 140 L N 2.809 123.946 121.223 -0.143 0.000 2.371 140 L HA 0.592 4.930 4.340 -0.003 0.000 0.272 140 L C -0.125 176.697 176.870 -0.080 0.000 1.124 140 L CA -0.520 54.242 54.840 -0.129 0.000 0.816 140 L CB 0.912 42.848 42.059 -0.206 0.000 1.129 140 L HN 0.362 nan 8.230 nan 0.000 0.448 141 V N 2.707 122.597 119.914 -0.039 0.000 2.325 141 V HA 0.233 4.351 4.120 -0.003 0.000 0.280 141 V C -0.088 175.997 176.094 -0.015 0.000 1.016 141 V CA -0.635 61.658 62.300 -0.012 0.000 0.818 141 V CB 1.278 33.108 31.823 0.011 0.000 1.019 141 V HN 0.708 nan 8.190 nan 0.000 0.434 142 E N 5.104 125.302 120.200 -0.004 0.000 2.130 142 E HA 0.422 4.770 4.350 -0.003 0.000 0.284 142 E C -0.912 175.676 176.600 -0.020 0.000 1.018 142 E CA -0.417 55.988 56.400 0.009 0.000 0.817 142 E CB 0.905 30.650 29.700 0.076 0.000 1.078 142 E HN 0.627 nan 8.360 nan 0.000 0.396 143 I N 4.699 125.257 120.570 -0.020 0.000 2.306 143 I HA 0.240 4.408 4.170 -0.003 0.000 0.288 143 I C 0.958 177.035 176.117 -0.065 0.000 1.036 143 I CA -0.566 60.701 61.300 -0.055 0.000 1.221 143 I CB 1.292 39.301 38.000 0.014 0.000 1.385 143 I HN 0.544 nan 8.210 nan 0.000 0.472 144 G N 3.936 112.659 108.800 -0.129 0.000 2.684 144 G HA2 0.483 4.441 3.960 -0.003 0.000 0.255 144 G HA3 0.483 4.441 3.960 -0.003 0.000 0.255 144 G C 0.333 175.190 174.900 -0.072 0.000 1.219 144 G CA 0.443 45.480 45.100 -0.106 0.000 0.901 144 G HN 0.993 nan 8.290 nan 0.000 0.548 145 G N -1.647 107.130 108.800 -0.040 0.000 2.829 145 G HA2 0.088 4.046 3.960 -0.003 0.000 0.628 145 G HA3 0.088 4.046 3.960 -0.003 0.000 0.628 145 G C -0.030 174.881 174.900 0.017 0.000 1.412 145 G CA -0.126 44.971 45.100 -0.006 0.000 0.864 145 G HN 1.224 nan 8.290 nan 0.000 0.544 146 T N 0.612 115.185 114.554 0.033 0.000 2.832 146 T HA 0.446 4.794 4.350 -0.003 0.000 0.296 146 T C 1.007 175.754 174.700 0.077 0.000 0.968 146 T CA -0.170 61.962 62.100 0.053 0.000 1.107 146 T CB 1.471 70.366 68.868 0.046 0.000 0.916 146 T HN 0.962 nan 8.240 nan 0.000 0.517 147 V N 3.543 123.521 119.914 0.107 0.000 2.617 147 V HA 0.356 4.474 4.120 -0.003 0.000 0.304 147 V C 1.592 177.741 176.094 0.092 0.000 1.040 147 V CA 1.499 63.864 62.300 0.108 0.000 1.149 147 V CB 0.210 32.115 31.823 0.136 0.000 0.914 147 V HN 1.270 nan 8.190 nan 0.000 0.487 148 G N 3.675 112.518 108.800 0.073 0.000 2.194 148 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.236 148 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.236 148 G C -0.077 174.865 174.900 0.070 0.000 0.987 148 G CA 0.013 45.151 45.100 0.064 0.000 0.635 148 G HN 0.667 nan 8.290 nan 0.000 0.520 149 D N -0.195 120.249 120.400 0.073 0.000 2.339 149 D HA 0.490 5.128 4.640 -0.003 0.000 0.245 149 D C 2.010 178.353 176.300 0.070 0.000 1.115 149 D CA -0.490 53.550 54.000 0.066 0.000 0.917 149 D CB 0.767 41.603 40.800 0.061 0.000 1.192 149 D HN 0.134 nan 8.370 nan 0.000 0.428 150 I N 0.959 121.567 120.570 0.063 0.000 2.118 150 I HA -0.338 3.830 4.170 -0.003 0.000 0.241 150 I C 2.320 178.494 176.117 0.095 0.000 1.070 150 I CA 1.454 62.794 61.300 0.066 0.000 1.327 150 I CB -0.387 37.645 38.000 0.053 0.000 1.034 150 I HN 0.569 nan 8.210 nan 0.000 0.405 151 E N 1.288 121.552 120.200 0.108 0.000 2.219 151 E HA -0.263 4.085 4.350 -0.003 0.000 0.198 151 E C 1.980 178.716 176.600 0.226 0.000 0.998 151 E CA 1.780 58.275 56.400 0.159 0.000 0.818 151 E CB -0.364 29.413 29.700 0.129 0.000 0.741 151 E HN 0.616 nan 8.360 nan 0.000 0.477 152 S N 0.129 115.935 115.700 0.176 0.000 2.458 152 S HA -0.006 4.462 4.470 -0.003 0.000 0.223 152 S C 1.905 176.635 174.600 0.218 0.000 1.019 152 S CA 0.115 58.444 58.200 0.214 0.000 0.937 152 S CB -0.108 63.171 63.200 0.131 0.000 0.788 152 S HN 0.104 nan 8.310 nan 0.000 0.511 153 L N 2.816 124.116 121.223 0.128 0.000 1.997 153 L HA 0.008 4.346 4.340 -0.003 0.000 0.216 153 L C -0.675 176.203 176.870 0.012 0.000 1.074 153 L CA 1.757 56.635 54.840 0.063 0.000 0.763 153 L CB -2.251 39.829 42.059 0.035 0.000 0.890 153 L HN 0.250 nan 8.230 nan 0.000 0.434 154 P HA -0.147 nan 4.420 nan 0.000 0.218 154 P C 1.700 178.789 177.300 -0.350 0.000 1.149 154 P CA 1.365 64.304 63.100 -0.269 0.000 0.817 154 P CB -0.059 31.365 31.700 -0.460 0.000 0.785 155 F N -1.353 118.594 119.950 -0.006 0.000 2.234 155 F HA 0.007 4.533 4.527 -0.002 0.000 0.296 155 F C 2.285 178.096 175.800 0.018 0.000 1.089 155 F CA 0.819 58.817 58.000 -0.004 0.000 1.343 155 F CB -1.239 37.758 39.000 -0.004 0.000 1.040 155 F HN -0.229 nan 8.300 nan 0.000 0.498 156 L N -0.418 120.915 121.223 0.183 0.000 2.017 156 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 156 L C 2.605 179.518 176.870 0.071 0.000 1.073 156 L CA 1.268 56.184 54.840 0.127 0.000 0.745 156 L CB -0.659 41.454 42.059 0.089 0.000 0.894 156 L HN 0.064 nan 8.230 nan 0.000 0.432 157 E N 0.463 120.675 120.200 0.019 0.000 2.085 157 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 157 E C 2.225 178.816 176.600 -0.014 0.000 0.994 157 E CA 1.464 57.857 56.400 -0.012 0.000 0.801 157 E CB -0.090 29.584 29.700 -0.043 0.000 0.743 157 E HN 0.434 nan 8.360 nan 0.000 0.453 158 A N 0.800 123.601 122.820 -0.032 0.000 1.883 158 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 158 A C 2.495 180.076 177.584 -0.004 0.000 1.186 158 A CA 2.472 54.484 52.037 -0.042 0.000 0.624 158 A CB -0.877 18.083 19.000 -0.066 0.000 0.822 158 A HN 0.239 nan 8.150 nan 0.000 0.444 159 V N -2.268 117.681 119.914 0.058 0.000 2.719 159 V HA -0.074 4.044 4.120 -0.003 0.000 0.252 159 V C 2.276 178.477 176.094 0.179 0.000 1.065 159 V CA 1.849 64.200 62.300 0.085 0.000 1.086 159 V CB -0.957 30.954 31.823 0.148 0.000 0.700 159 V HN 0.566 nan 8.190 nan 0.000 0.467 160 R N 0.307 120.904 120.500 0.162 0.000 2.081 160 R HA -0.181 4.157 4.340 -0.003 0.000 0.235 160 R C 2.430 178.774 176.300 0.074 0.000 1.131 160 R CA 2.226 58.404 56.100 0.129 0.000 0.960 160 R CB -0.258 30.060 30.300 0.030 0.000 0.856 160 R HN 0.680 nan 8.270 nan 0.000 0.436 161 Q N 0.158 119.973 119.800 0.026 0.000 2.079 161 Q HA -0.152 4.186 4.340 -0.003 0.000 0.200 161 Q C 2.126 178.117 176.000 -0.014 0.000 0.974 161 Q CA 1.143 56.943 55.803 -0.005 0.000 0.840 161 Q CB -0.144 28.575 28.738 -0.031 0.000 0.898 161 Q HN 0.227 nan 8.270 nan 0.000 0.430 162 L N 1.522 122.724 121.223 -0.036 0.000 2.189 162 L HA -0.220 4.118 4.340 -0.003 0.000 0.214 162 L C 2.115 178.955 176.870 -0.049 0.000 1.097 162 L CA 1.798 56.582 54.840 -0.093 0.000 0.764 162 L CB -0.285 41.653 42.059 -0.202 0.000 0.900 162 L HN 0.060 nan 8.230 nan 0.000 0.436 163 K N -1.021 119.393 120.400 0.023 0.000 2.116 163 K HA -0.070 4.248 4.320 -0.003 0.000 0.203 163 K C 2.086 178.716 176.600 0.050 0.000 1.052 163 K CA 0.953 57.280 56.287 0.067 0.000 0.952 163 K CB -0.091 32.526 32.500 0.194 0.000 0.729 163 K HN 0.382 nan 8.250 nan 0.000 0.446 164 L N 1.009 122.254 121.223 0.036 0.000 2.083 164 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 164 L C 2.194 179.069 176.870 0.009 0.000 1.083 164 L CA 1.437 56.289 54.840 0.019 0.000 0.752 164 L CB -0.254 41.810 42.059 0.008 0.000 0.899 164 L HN 0.302 nan 8.230 nan 0.000 0.433 165 E N -0.505 119.695 120.200 -0.000 0.000 2.046 165 E HA -0.155 4.193 4.350 -0.003 0.000 0.190 165 E C 1.960 178.564 176.600 0.006 0.000 0.982 165 E CA 0.799 57.197 56.400 -0.004 0.000 0.800 165 E CB 0.134 29.823 29.700 -0.018 0.000 0.756 165 E HN 0.390 nan 8.360 nan 0.000 0.449 166 E N -0.030 120.176 120.200 0.011 0.000 2.385 166 E HA 0.102 4.450 4.350 -0.003 0.000 0.194 166 E C 0.787 177.407 176.600 0.032 0.000 1.013 166 E CA 0.571 56.989 56.400 0.030 0.000 0.866 166 E CB 0.796 30.529 29.700 0.056 0.000 0.832 166 E HN 0.234 nan 8.360 nan 0.000 0.500 167 G N 1.854 110.673 108.800 0.031 0.000 2.705 167 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.686 167 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.686 167 G C 0.055 174.981 174.900 0.044 0.000 1.285 167 G CA -0.140 44.981 45.100 0.034 0.000 0.800 167 G HN 0.039 nan 8.290 nan 0.000 0.611 168 E N 0.158 120.388 120.200 0.049 0.000 2.333 168 E HA 0.036 4.384 4.350 -0.003 0.000 0.198 168 E C 1.614 178.244 176.600 0.051 0.000 1.007 168 E CA 1.390 57.827 56.400 0.062 0.000 0.845 168 E CB 0.043 29.779 29.700 0.060 0.000 0.766 168 E HN 0.540 nan 8.360 nan 0.000 0.507 169 D N -0.638 119.784 120.400 0.036 0.000 2.336 169 D HA 0.042 4.680 4.640 -0.003 0.000 0.229 169 D C -0.077 176.231 176.300 0.013 0.000 1.061 169 D CA 0.316 54.331 54.000 0.025 0.000 0.875 169 D CB 0.089 40.899 40.800 0.017 0.000 0.904 169 D HN 0.214 nan 8.370 nan 0.000 0.525 170 N N -1.507 117.207 118.700 0.022 0.000 1.986 170 N HA 0.126 4.864 4.740 -0.003 0.000 0.227 170 N C -1.026 174.511 175.510 0.044 0.000 1.387 170 N CA -0.059 53.002 53.050 0.018 0.000 0.810 170 N CB 1.888 40.394 38.487 0.031 0.000 1.140 170 N HN -0.174 nan 8.380 nan 0.000 0.504 171 V N 1.978 121.908 119.914 0.027 0.000 2.655 171 V HA 0.512 4.630 4.120 -0.003 0.000 0.301 171 V C -1.126 174.921 176.094 -0.078 0.000 1.082 171 V CA -0.837 61.444 62.300 -0.032 0.000 0.899 171 V CB 2.340 34.134 31.823 -0.048 0.000 1.014 171 V HN 0.212 nan 8.190 nan 0.000 0.429 172 I N 3.233 123.685 120.570 -0.196 0.000 3.042 172 I HA 0.775 4.943 4.170 -0.003 0.000 0.310 172 I C -1.976 173.948 176.117 -0.322 0.000 1.117 172 I CA -0.800 60.456 61.300 -0.074 0.000 1.003 172 I CB 2.785 40.838 38.000 0.088 0.000 1.228 172 I HN 0.470 nan 8.210 nan 0.000 0.443 173 F N 4.086 124.114 119.950 0.129 0.000 2.529 173 F HA 0.617 5.142 4.527 -0.004 0.000 0.320 173 F C -0.563 175.340 175.800 0.172 0.000 1.118 173 F CA -0.760 57.313 58.000 0.121 0.000 0.915 173 F CB 2.168 41.226 39.000 0.097 0.000 1.161 173 F HN 0.066 nan 8.300 nan 0.000 0.445 174 V N 2.264 122.352 119.914 0.289 0.000 2.409 174 V HA 0.385 4.503 4.120 -0.003 0.000 0.291 174 V C -0.928 175.307 176.094 0.236 0.000 1.020 174 V CA -0.735 61.711 62.300 0.242 0.000 0.848 174 V CB 1.376 33.259 31.823 0.100 0.000 0.990 174 V HN 0.784 nan 8.190 nan 0.000 0.430 175 H N 4.354 123.509 119.070 0.143 0.000 2.529 175 H HA 0.734 5.288 4.556 -0.003 0.000 0.348 175 H C -0.905 174.467 175.328 0.072 0.000 1.152 175 H CA -0.730 55.379 56.048 0.101 0.000 1.202 175 H CB 1.644 31.460 29.762 0.090 0.000 1.562 175 H HN 0.609 nan 8.280 nan 0.000 0.515 176 I N 3.972 124.221 120.570 -0.535 0.000 2.382 176 I HA 0.475 4.643 4.170 -0.003 0.000 0.285 176 I C -0.562 175.370 176.117 -0.309 0.000 1.007 176 I CA -0.718 60.410 61.300 -0.287 0.000 1.142 176 I CB 1.381 39.259 38.000 -0.202 0.000 1.289 176 I HN 0.602 nan 8.210 nan 0.000 0.453 177 A N 6.382 129.165 122.820 -0.062 0.000 2.318 177 A HA 0.649 4.967 4.320 -0.003 0.000 0.324 177 A C -0.734 176.844 177.584 -0.010 0.000 1.170 177 A CA -0.587 51.461 52.037 0.017 0.000 0.810 177 A CB 1.249 20.325 19.000 0.127 0.000 1.198 177 A HN 0.676 nan 8.150 nan 0.000 0.484 178 L N 4.507 125.716 121.223 -0.022 0.000 2.454 178 L HA 0.350 4.688 4.340 -0.003 0.000 0.284 178 L C -0.294 176.542 176.870 -0.056 0.000 1.139 178 L CA 0.289 55.110 54.840 -0.031 0.000 0.911 178 L CB -0.085 41.955 42.059 -0.031 0.000 1.262 178 L HN 0.422 nan 8.230 nan 0.000 0.453 179 V N 5.125 124.998 119.914 -0.069 0.000 2.715 179 V HA 0.240 4.358 4.120 -0.003 0.000 0.299 179 V C 0.358 176.354 176.094 -0.164 0.000 1.054 179 V CA -0.204 62.000 62.300 -0.160 0.000 1.077 179 V CB 1.048 32.761 31.823 -0.185 0.000 0.972 179 V HN 0.830 nan 8.190 nan 0.000 0.484 180 E N 3.191 123.243 120.200 -0.247 0.000 2.565 180 E HA 0.287 4.635 4.350 -0.003 0.000 0.343 180 E C -1.565 174.956 176.600 -0.131 0.000 0.968 180 E CA -0.557 55.770 56.400 -0.122 0.000 0.773 180 E CB 0.734 30.405 29.700 -0.048 0.000 1.513 180 E HN 0.629 nan 8.360 nan 0.000 0.384 181 Y N 2.530 122.830 120.300 0.001 0.000 2.712 181 Y HA 0.023 4.572 4.550 -0.003 0.000 0.333 181 Y C 1.191 177.090 175.900 -0.002 0.000 1.225 181 Y CA -0.043 58.057 58.100 -0.000 0.000 1.499 181 Y CB 0.361 38.824 38.460 0.005 0.000 1.288 181 Y HN 0.409 nan 8.280 nan 0.000 0.575 182 L N 2.095 123.394 121.223 0.128 0.000 2.586 182 L HA -0.246 4.092 4.340 -0.003 0.000 0.307 182 L C 1.426 178.338 176.870 0.070 0.000 1.274 182 L CA 0.446 55.328 54.840 0.070 0.000 0.857 182 L CB 0.109 42.203 42.059 0.058 0.000 1.099 182 L HN 0.835 nan 8.230 nan 0.000 0.525 183 S N 0.833 116.559 115.700 0.043 0.000 2.399 183 S HA -0.044 4.424 4.470 -0.003 0.000 0.231 183 S C 0.565 175.185 174.600 0.033 0.000 1.022 183 S CA 0.831 59.053 58.200 0.036 0.000 0.983 183 S CB 0.064 63.278 63.200 0.023 0.000 0.803 183 S HN 0.473 nan 8.310 nan 0.000 0.480 184 V N 1.540 121.473 119.914 0.031 0.000 2.666 184 V HA 0.392 4.510 4.120 -0.003 0.000 0.261 184 V C -0.131 175.979 176.094 0.027 0.000 0.892 184 V CA -0.244 62.071 62.300 0.025 0.000 0.937 184 V CB 0.470 32.304 31.823 0.018 0.000 1.063 184 V HN 0.382 nan 8.190 nan 0.000 0.494 185 T N -1.997 112.578 114.554 0.035 0.000 3.352 185 T HA 0.314 4.662 4.350 -0.003 0.000 0.269 185 T C 1.468 176.193 174.700 0.040 0.000 0.841 185 T CA 0.723 62.845 62.100 0.036 0.000 0.894 185 T CB 0.715 69.608 68.868 0.043 0.000 1.238 185 T HN 1.243 nan 8.240 nan 0.000 0.586 186 G N 1.602 110.437 108.800 0.058 0.000 2.241 186 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.244 186 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.244 186 G C -0.187 174.800 174.900 0.146 0.000 0.998 186 G CA 0.235 45.361 45.100 0.043 0.000 0.621 186 G HN 0.595 nan 8.290 nan 0.000 0.519 187 E N 0.946 121.241 120.200 0.158 0.000 2.331 187 E HA 0.558 4.906 4.350 -0.003 0.000 0.272 187 E C 0.658 177.377 176.600 0.198 0.000 1.036 187 E CA -0.661 55.857 56.400 0.197 0.000 0.864 187 E CB 0.948 30.712 29.700 0.108 0.000 1.035 187 E HN 0.666 nan 8.360 nan 0.000 0.408 188 L N -0.033 121.272 121.223 0.136 0.000 2.417 188 L HA 0.312 4.650 4.340 -0.003 0.000 0.268 188 L C -0.062 176.738 176.870 -0.116 0.000 1.158 188 L CA -0.722 54.035 54.840 -0.138 0.000 0.819 188 L CB 0.038 41.807 42.059 -0.483 0.000 1.112 188 L HN 0.420 nan 8.230 nan 0.000 0.458 189 K N 0.267 120.584 120.400 -0.139 0.000 2.262 189 K HA 0.237 4.555 4.320 -0.003 0.000 0.288 189 K C 0.366 176.857 176.600 -0.182 0.000 1.090 189 K CA 0.214 56.429 56.287 -0.119 0.000 0.918 189 K CB 0.044 32.494 32.500 -0.083 0.000 1.139 189 K HN 0.797 nan 8.250 nan 0.000 0.462 190 T N 0.118 114.530 114.554 -0.237 0.000 2.951 190 T HA -0.156 4.192 4.350 -0.003 0.000 0.268 190 T C 1.645 176.185 174.700 -0.267 0.000 1.073 190 T CA 0.608 62.466 62.100 -0.403 0.000 1.134 190 T CB -0.058 68.356 68.868 -0.756 0.000 0.884 190 T HN 0.661 nan 8.240 nan 0.000 0.479 191 K N 1.735 122.046 120.400 -0.148 0.000 2.052 191 K HA -0.172 4.146 4.320 -0.003 0.000 0.215 191 K C -0.764 175.815 176.600 -0.035 0.000 1.053 191 K CA 1.974 58.220 56.287 -0.068 0.000 0.934 191 K CB -1.005 31.468 32.500 -0.044 0.000 0.717 191 K HN 0.305 nan 8.250 nan 0.000 0.450 192 P HA -0.141 nan 4.420 nan 0.000 0.217 192 P C 1.360 178.666 177.300 0.009 0.000 1.150 192 P CA 0.898 63.976 63.100 -0.036 0.000 0.832 192 P CB -0.018 31.648 31.700 -0.057 0.000 0.787 193 L N 0.469 121.655 121.223 -0.063 0.000 2.093 193 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 193 L C 2.330 179.161 176.870 -0.065 0.000 1.085 193 L CA 1.825 56.623 54.840 -0.071 0.000 0.755 193 L CB -1.400 40.563 42.059 -0.161 0.000 0.904 193 L HN -0.029 nan 8.230 nan 0.000 0.435 194 Q N -2.147 117.589 119.800 -0.107 0.000 2.245 194 Q HA -0.240 4.098 4.340 -0.003 0.000 0.201 194 Q C 2.070 178.092 176.000 0.037 0.000 0.955 194 Q CA 1.227 57.030 55.803 -0.001 0.000 0.870 194 Q CB -0.779 27.984 28.738 0.042 0.000 0.945 194 Q HN 0.657 nan 8.270 nan 0.000 0.461 195 H N 0.670 119.718 119.070 -0.037 0.000 2.387 195 H HA -0.022 4.532 4.556 -0.003 0.000 0.299 195 H C 1.517 176.829 175.328 -0.027 0.000 1.090 195 H CA 1.815 57.849 56.048 -0.023 0.000 1.332 195 H CB 0.370 30.119 29.762 -0.022 0.000 1.386 195 H HN 0.365 nan 8.280 nan 0.000 0.516 196 S N 0.019 115.779 115.700 0.100 0.000 2.336 196 S HA -0.130 4.338 4.470 -0.003 0.000 0.214 196 S C 2.277 176.816 174.600 -0.102 0.000 1.032 196 S CA 1.019 59.230 58.200 0.018 0.000 1.001 196 S CB -0.828 62.383 63.200 0.018 0.000 0.953 196 S HN 0.276 nan 8.310 nan 0.000 0.430 197 V N 3.104 122.951 119.914 -0.111 0.000 2.363 197 V HA -0.291 3.827 4.120 -0.003 0.000 0.254 197 V C 2.707 178.737 176.094 -0.106 0.000 1.074 197 V CA 2.497 64.724 62.300 -0.121 0.000 1.069 197 V CB -0.678 31.119 31.823 -0.043 0.000 0.659 197 V HN 0.622 nan 8.190 nan 0.000 0.455 198 Q N -0.743 119.000 119.800 -0.095 0.000 2.016 198 Q HA -0.240 4.098 4.340 -0.003 0.000 0.200 198 Q C 2.078 178.006 176.000 -0.121 0.000 0.978 198 Q CA 2.001 57.740 55.803 -0.106 0.000 0.833 198 Q CB -0.540 28.122 28.738 -0.126 0.000 0.895 198 Q HN 0.689 nan 8.270 nan 0.000 0.427 199 E N 0.727 120.844 120.200 -0.139 0.000 2.171 199 E HA -0.155 4.193 4.350 -0.003 0.000 0.197 199 E C 2.279 178.824 176.600 -0.091 0.000 0.997 199 E CA 1.054 57.391 56.400 -0.106 0.000 0.810 199 E CB -0.177 29.482 29.700 -0.068 0.000 0.738 199 E HN 0.417 nan 8.360 nan 0.000 0.467 200 L N 0.138 121.291 121.223 -0.117 0.000 2.023 200 L HA -0.105 4.233 4.340 -0.003 0.000 0.205 200 L C 2.620 179.406 176.870 -0.139 0.000 1.073 200 L CA 0.884 55.639 54.840 -0.141 0.000 0.745 200 L CB -0.414 41.526 42.059 -0.199 0.000 0.900 200 L HN -0.010 nan 8.230 nan 0.000 0.435 201 R N 0.513 120.937 120.500 -0.126 0.000 2.091 201 R HA -0.162 4.176 4.340 -0.003 0.000 0.238 201 R C 2.419 178.666 176.300 -0.089 0.000 1.136 201 R CA 1.465 57.501 56.100 -0.107 0.000 0.959 201 R CB -0.585 29.662 30.300 -0.088 0.000 0.856 201 R HN 0.102 nan 8.270 nan 0.000 0.437 202 R N 0.135 120.585 120.500 -0.084 0.000 2.105 202 R HA -0.115 4.223 4.340 -0.003 0.000 0.239 202 R C 1.658 177.922 176.300 -0.061 0.000 1.135 202 R CA 1.672 57.731 56.100 -0.068 0.000 0.967 202 R CB -0.421 29.837 30.300 -0.070 0.000 0.861 202 R HN 0.312 nan 8.270 nan 0.000 0.442 203 I N -0.247 120.283 120.570 -0.067 0.000 3.419 203 I HA 0.100 4.268 4.170 -0.003 0.000 0.286 203 I C 0.931 177.004 176.117 -0.074 0.000 1.268 203 I CA 1.136 62.401 61.300 -0.058 0.000 1.414 203 I CB 0.261 38.234 38.000 -0.045 0.000 1.074 203 I HN 0.501 nan 8.210 nan 0.000 0.457 204 G N 1.065 109.808 108.800 -0.095 0.000 2.207 204 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.216 204 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.216 204 G C 0.065 174.869 174.900 -0.161 0.000 1.053 204 G CA -0.237 44.801 45.100 -0.103 0.000 0.764 204 G HN 0.248 nan 8.290 nan 0.000 0.495 205 I N 0.108 120.541 120.570 -0.228 0.000 2.436 205 I HA 0.455 4.623 4.170 -0.003 0.000 0.289 205 I C -0.025 175.877 176.117 -0.358 0.000 1.010 205 I CA -1.043 60.005 61.300 -0.420 0.000 1.098 205 I CB 2.058 39.713 38.000 -0.575 0.000 1.266 205 I HN 0.093 nan 8.210 nan 0.000 0.434 206 Q N 9.009 128.597 119.800 -0.352 0.000 2.400 206 Q HA 0.463 4.801 4.340 -0.003 0.000 0.255 206 Q C -2.578 173.340 176.000 -0.138 0.000 1.008 206 Q CA -2.044 53.643 55.803 -0.193 0.000 0.841 206 Q CB 1.296 29.974 28.738 -0.101 0.000 1.220 206 Q HN 0.193 nan 8.270 nan 0.000 0.474 207 P HA -0.011 nan 4.420 nan 0.000 0.264 207 P C -0.628 176.726 177.300 0.089 0.000 1.183 207 P CA 0.293 63.428 63.100 0.058 0.000 0.763 207 P CB 0.873 32.596 31.700 0.038 0.000 0.807 208 D N 1.516 122.016 120.400 0.165 0.000 2.490 208 D HA 0.116 4.754 4.640 -0.003 0.000 0.244 208 D C 0.249 176.469 176.300 -0.135 0.000 0.979 208 D CA 1.064 55.084 54.000 0.032 0.000 0.924 208 D CB -0.245 40.605 40.800 0.084 0.000 1.075 208 D HN 0.287 nan 8.370 nan 0.000 0.488 209 F N 0.243 120.265 119.950 0.119 0.000 2.556 209 F HA 0.484 5.009 4.527 -0.004 0.000 0.327 209 F C 0.030 175.896 175.800 0.110 0.000 1.059 209 F CA -1.079 56.970 58.000 0.081 0.000 0.953 209 F CB 1.838 40.822 39.000 -0.027 0.000 1.227 209 F HN -0.309 nan 8.300 nan 0.000 0.478 210 I N 2.458 123.205 120.570 0.295 0.000 2.582 210 I HA 0.369 4.537 4.170 -0.003 0.000 0.292 210 I C -0.926 175.293 176.117 0.171 0.000 1.066 210 I CA -0.858 60.573 61.300 0.218 0.000 1.053 210 I CB 1.765 39.873 38.000 0.180 0.000 1.241 210 I HN 0.166 nan 8.210 nan 0.000 0.421 211 V N 4.701 124.688 119.914 0.121 0.000 2.334 211 V HA 0.542 4.660 4.120 -0.003 0.000 0.281 211 V C 0.661 176.790 176.094 0.059 0.000 1.016 211 V CA -0.625 61.720 62.300 0.074 0.000 0.832 211 V CB 1.481 33.319 31.823 0.025 0.000 0.999 211 V HN 0.913 nan 8.190 nan 0.000 0.439 212 G N 3.779 112.623 108.800 0.073 0.000 2.333 212 G HA2 0.500 4.458 3.960 -0.003 0.000 0.290 212 G HA3 0.500 4.458 3.960 -0.003 0.000 0.290 212 G C -0.284 174.647 174.900 0.052 0.000 1.150 212 G CA -0.479 44.654 45.100 0.056 0.000 0.895 212 G HN 0.585 nan 8.290 nan 0.000 0.444 213 R N 1.703 122.217 120.500 0.023 0.000 2.254 213 R HA 0.699 5.037 4.340 -0.003 0.000 0.318 213 R C -0.264 176.061 176.300 0.042 0.000 1.031 213 R CA 0.089 56.204 56.100 0.026 0.000 0.905 213 R CB 0.759 31.056 30.300 -0.006 0.000 1.050 213 R HN 0.774 nan 8.270 nan 0.000 0.456 214 A N 2.380 125.250 122.820 0.083 0.000 2.608 214 A HA 0.370 4.688 4.320 -0.003 0.000 0.292 214 A C 0.433 178.100 177.584 0.138 0.000 1.066 214 A CA -0.502 51.599 52.037 0.107 0.000 0.676 214 A CB 0.980 20.064 19.000 0.139 0.000 1.277 214 A HN 0.675 nan 8.150 nan 0.000 0.413 215 T N 0.682 115.312 114.554 0.127 0.000 2.652 215 T HA -0.017 4.331 4.350 -0.003 0.000 0.267 215 T C 0.739 175.535 174.700 0.160 0.000 1.039 215 T CA 1.670 63.843 62.100 0.122 0.000 1.153 215 T CB -0.528 68.396 68.868 0.094 0.000 0.863 215 T HN 0.436 nan 8.240 nan 0.000 0.428 216 L N 1.218 122.524 121.223 0.138 0.000 2.334 216 L HA 0.470 4.808 4.340 -0.003 0.000 0.273 216 L C -2.534 174.376 176.870 0.068 0.000 1.013 216 L CA -2.870 52.015 54.840 0.075 0.000 0.816 216 L CB 1.157 43.225 42.059 0.015 0.000 1.278 216 L HN -0.121 nan 8.230 nan 0.000 0.431 217 P HA 0.013 nan 4.420 nan 0.000 0.269 217 P C -0.790 176.528 177.300 0.030 0.000 1.205 217 P CA 0.014 63.042 63.100 -0.120 0.000 0.780 217 P CB 0.384 31.838 31.700 -0.411 0.000 0.858 218 L N 1.761 123.038 121.223 0.091 0.000 2.305 218 L HA 0.203 4.541 4.340 -0.003 0.000 0.281 218 L C 1.145 178.066 176.870 0.086 0.000 1.085 218 L CA -0.769 54.151 54.840 0.135 0.000 0.813 218 L CB 0.172 42.318 42.059 0.144 0.000 1.157 218 L HN 0.461 nan 8.230 nan 0.000 0.436 219 D N 1.014 121.469 120.400 0.091 0.000 2.325 219 D HA -0.091 4.547 4.640 -0.003 0.000 0.237 219 D C 0.466 176.803 176.300 0.062 0.000 1.328 219 D CA -0.239 53.790 54.000 0.049 0.000 0.918 219 D CB 0.612 41.432 40.800 0.033 0.000 1.156 219 D HN 0.399 nan 8.370 nan 0.000 0.485 220 D N -0.976 119.450 120.400 0.044 0.000 2.117 220 D HA -0.126 4.512 4.640 -0.003 0.000 0.198 220 D C 1.604 177.940 176.300 0.060 0.000 0.982 220 D CA 1.159 55.188 54.000 0.048 0.000 0.828 220 D CB -0.215 40.605 40.800 0.034 0.000 0.967 220 D HN 0.526 nan 8.370 nan 0.000 0.464 221 E N 0.467 120.705 120.200 0.063 0.000 1.997 221 E HA -0.146 4.202 4.350 -0.003 0.000 0.201 221 E C 1.980 178.641 176.600 0.102 0.000 1.011 221 E CA 1.703 58.147 56.400 0.074 0.000 0.847 221 E CB -0.845 28.898 29.700 0.071 0.000 0.787 221 E HN 0.017 nan 8.360 nan 0.000 0.472 222 T N 0.772 115.411 114.554 0.141 0.000 2.656 222 T HA -0.357 3.991 4.350 -0.003 0.000 0.262 222 T C 1.836 176.610 174.700 0.124 0.000 1.070 222 T CA 2.948 65.146 62.100 0.164 0.000 1.160 222 T CB -0.619 68.401 68.868 0.252 0.000 0.855 222 T HN 0.426 nan 8.240 nan 0.000 0.456 223 R N 0.949 121.517 120.500 0.113 0.000 2.120 223 R HA -0.029 4.309 4.340 -0.003 0.000 0.234 223 R C 2.269 178.625 176.300 0.094 0.000 1.123 223 R CA 1.730 57.891 56.100 0.101 0.000 0.975 223 R CB -0.269 30.089 30.300 0.097 0.000 0.866 223 R HN 0.197 nan 8.270 nan 0.000 0.446 224 R N 0.765 121.315 120.500 0.084 0.000 2.153 224 R HA 0.070 4.408 4.340 -0.003 0.000 0.218 224 R C 1.511 177.856 176.300 0.075 0.000 1.072 224 R CA 1.276 57.415 56.100 0.065 0.000 0.990 224 R CB -0.027 30.303 30.300 0.049 0.000 0.889 224 R HN 0.139 nan 8.270 nan 0.000 0.452 225 K N 0.541 121.010 120.400 0.114 0.000 1.991 225 K HA -0.046 4.272 4.320 -0.003 0.000 0.207 225 K C 2.020 178.792 176.600 0.287 0.000 1.045 225 K CA 1.643 58.033 56.287 0.171 0.000 0.937 225 K CB -0.480 32.149 32.500 0.214 0.000 0.720 225 K HN 0.371 nan 8.250 nan 0.000 0.438 226 I N -0.765 119.967 120.570 0.270 0.000 2.361 226 I HA -0.103 4.065 4.170 -0.003 0.000 0.251 226 I C 2.127 178.379 176.117 0.226 0.000 1.133 226 I CA 1.556 63.041 61.300 0.308 0.000 1.413 226 I CB -0.641 37.439 38.000 0.133 0.000 1.073 226 I HN -0.048 nan 8.210 nan 0.000 0.424 227 A N 1.331 124.233 122.820 0.137 0.000 1.927 227 A HA -0.187 4.131 4.320 -0.003 0.000 0.220 227 A C 2.135 179.749 177.584 0.050 0.000 1.185 227 A CA 2.292 54.377 52.037 0.081 0.000 0.639 227 A CB -1.022 18.009 19.000 0.052 0.000 0.820 227 A HN 0.493 nan 8.150 nan 0.000 0.451 228 L N -1.732 119.506 121.223 0.025 0.000 1.973 228 L HA -0.038 4.300 4.340 -0.003 0.000 0.208 228 L C 2.414 179.231 176.870 -0.087 0.000 1.073 228 L CA 1.742 56.527 54.840 -0.092 0.000 0.746 228 L CB -1.774 40.143 42.059 -0.236 0.000 0.891 228 L HN 0.452 nan 8.230 nan 0.000 0.433 229 F N 0.180 120.124 119.950 -0.010 0.000 2.147 229 F HA -0.281 4.244 4.527 -0.004 0.000 0.301 229 F C 2.520 178.304 175.800 -0.027 0.000 1.084 229 F CA 1.837 59.827 58.000 -0.017 0.000 1.268 229 F CB -1.286 37.707 39.000 -0.010 0.000 1.009 229 F HN 0.282 nan 8.300 nan 0.000 0.486 230 T N -3.360 111.297 114.554 0.171 0.000 3.081 230 T HA 0.056 4.404 4.350 -0.003 0.000 0.255 230 T C 0.988 175.703 174.700 0.024 0.000 1.113 230 T CA 0.581 62.727 62.100 0.077 0.000 1.082 230 T CB -0.446 68.470 68.868 0.080 0.000 0.939 230 T HN 0.305 nan 8.240 nan 0.000 0.506 231 N N 0.136 118.843 118.700 0.011 0.000 2.741 231 N HA -0.162 4.576 4.740 -0.003 0.000 0.250 231 N C -0.739 174.758 175.510 -0.022 0.000 1.115 231 N CA 0.831 53.869 53.050 -0.021 0.000 0.724 231 N CB -2.008 36.460 38.487 -0.032 0.000 1.090 231 N HN 0.494 nan 8.380 nan 0.000 0.558 232 V N 0.164 120.075 119.914 -0.004 0.000 2.769 232 V HA 0.401 4.519 4.120 -0.003 0.000 0.312 232 V C 0.743 176.820 176.094 -0.028 0.000 1.058 232 V CA -0.897 61.395 62.300 -0.014 0.000 0.952 232 V CB 1.830 33.666 31.823 0.022 0.000 1.019 232 V HN 0.344 nan 8.190 nan 0.000 0.445 233 K N 1.590 121.940 120.400 -0.082 0.000 2.412 233 K HA 0.317 4.635 4.320 -0.003 0.000 0.281 233 K C 0.607 177.182 176.600 -0.042 0.000 1.027 233 K CA -0.419 55.803 56.287 -0.109 0.000 0.989 233 K CB 1.241 33.590 32.500 -0.251 0.000 0.935 233 K HN 0.272 nan 8.250 nan 0.000 0.475 234 V N 2.574 122.479 119.914 -0.014 0.000 2.546 234 V HA -0.274 3.844 4.120 -0.003 0.000 0.254 234 V C 1.852 177.980 176.094 0.058 0.000 1.076 234 V CA 2.407 64.726 62.300 0.032 0.000 1.087 234 V CB -0.829 31.010 31.823 0.027 0.000 0.674 234 V HN 1.023 nan 8.190 nan 0.000 0.470 235 D N -1.403 119.008 120.400 0.019 0.000 2.263 235 D HA -0.167 4.471 4.640 -0.003 0.000 0.208 235 D C 1.850 178.301 176.300 0.251 0.000 0.971 235 D CA 1.275 55.319 54.000 0.074 0.000 0.867 235 D CB -0.101 40.684 40.800 -0.024 0.000 0.929 235 D HN 0.692 nan 8.370 nan 0.000 0.492 236 H N -1.484 117.604 119.070 0.030 0.000 2.755 236 H HA 0.260 4.814 4.556 -0.003 0.000 0.273 236 H C 0.049 175.482 175.328 0.176 0.000 1.055 236 H CA -0.512 55.569 56.048 0.056 0.000 1.191 236 H CB 1.047 30.590 29.762 -0.365 0.000 1.536 236 H HN 0.105 nan 8.280 nan 0.000 0.529 237 I N 1.848 122.560 120.570 0.236 0.000 2.428 237 I HA 0.155 4.323 4.170 -0.003 0.000 0.289 237 I C -0.382 175.846 176.117 0.185 0.000 1.019 237 I CA -0.163 61.254 61.300 0.195 0.000 1.351 237 I CB 1.769 39.854 38.000 0.142 0.000 1.412 237 I HN -0.120 nan 8.210 nan 0.000 0.513 238 V N 5.001 125.016 119.914 0.168 0.000 2.971 238 V HA 0.362 4.480 4.120 -0.003 0.000 0.309 238 V C -0.521 175.649 176.094 0.127 0.000 1.130 238 V CA -0.344 62.041 62.300 0.142 0.000 0.964 238 V CB 2.692 34.587 31.823 0.120 0.000 1.029 238 V HN 0.758 nan 8.190 nan 0.000 0.427 239 S N 2.309 118.100 115.700 0.151 0.000 2.541 239 S HA 0.574 5.042 4.470 -0.003 0.000 0.283 239 S C -0.346 174.349 174.600 0.158 0.000 1.196 239 S CA -0.160 58.158 58.200 0.197 0.000 1.062 239 S CB 1.293 64.670 63.200 0.296 0.000 1.009 239 S HN 0.851 nan 8.310 nan 0.000 0.502 240 S N 4.083 119.858 115.700 0.125 0.000 2.653 240 S HA 0.532 5.000 4.470 -0.003 0.000 0.272 240 S C -1.087 173.551 174.600 0.062 0.000 1.221 240 S CA -0.748 57.453 58.200 0.002 0.000 1.149 240 S CB -0.264 62.919 63.200 -0.028 0.000 1.029 240 S HN 0.637 nan 8.310 nan 0.000 0.481 241 Y N 0.732 121.053 120.300 0.036 0.000 2.457 241 Y HA 0.686 5.234 4.550 -0.003 0.000 0.333 241 Y C 0.167 176.086 175.900 0.033 0.000 1.119 241 Y CA -1.552 56.571 58.100 0.039 0.000 1.143 241 Y CB 0.071 38.558 38.460 0.046 0.000 1.230 241 Y HN 0.257 nan 8.280 nan 0.000 0.469 242 D N 1.047 121.547 120.400 0.166 0.000 2.515 242 D HA 0.226 4.864 4.640 -0.003 0.000 0.232 242 D C -0.770 175.585 176.300 0.091 0.000 1.157 242 D CA 0.615 54.670 54.000 0.093 0.000 0.871 242 D CB 1.184 42.042 40.800 0.097 0.000 1.200 242 D HN 0.546 nan 8.370 nan 0.000 0.466 243 V N 1.198 121.133 119.914 0.035 0.000 3.167 243 V HA 0.057 4.175 4.120 -0.003 0.000 0.293 243 V C 0.566 176.669 176.094 0.014 0.000 1.379 243 V CA -0.632 61.681 62.300 0.022 0.000 1.019 243 V CB 2.184 33.981 31.823 -0.044 0.000 1.115 243 V HN 0.675 nan 8.190 nan 0.000 0.442 244 E N 1.595 121.803 120.200 0.015 0.000 2.216 244 E HA 0.030 4.378 4.350 -0.003 0.000 0.192 244 E C 0.455 177.038 176.600 -0.029 0.000 0.988 244 E CA 1.207 57.605 56.400 -0.004 0.000 0.834 244 E CB 0.340 30.035 29.700 -0.008 0.000 0.772 244 E HN 0.703 nan 8.360 nan 0.000 0.479 245 T N -1.469 113.071 114.554 -0.022 0.000 2.956 245 T HA 0.122 4.470 4.350 -0.003 0.000 0.312 245 T C 0.793 175.478 174.700 -0.026 0.000 1.151 245 T CA -0.069 62.004 62.100 -0.045 0.000 1.024 245 T CB 1.506 70.356 68.868 -0.030 0.000 1.140 245 T HN 0.071 nan 8.240 nan 0.000 0.473 246 S N 2.919 118.551 115.700 -0.112 0.000 2.402 246 S HA -0.160 4.308 4.470 -0.003 0.000 0.233 246 S C 1.471 176.163 174.600 0.153 0.000 1.030 246 S CA 1.244 59.412 58.200 -0.054 0.000 1.003 246 S CB -1.028 62.095 63.200 -0.129 0.000 0.813 246 S HN 0.838 nan 8.310 nan 0.000 0.477 247 Y N 1.889 122.377 120.300 0.313 0.000 2.574 247 Y HA 0.068 4.616 4.550 -0.003 0.000 0.294 247 Y C 2.602 178.771 175.900 0.449 0.000 1.142 247 Y CA 0.715 59.041 58.100 0.378 0.000 1.314 247 Y CB -0.373 38.124 38.460 0.062 0.000 0.991 247 Y HN 0.372 nan 8.280 nan 0.000 0.555 248 E N -0.125 120.286 120.200 0.352 0.000 2.107 248 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 248 E C 2.242 178.989 176.600 0.244 0.000 0.982 248 E CA 0.901 57.460 56.400 0.265 0.000 0.809 248 E CB -0.099 29.672 29.700 0.119 0.000 0.756 248 E HN 0.234 nan 8.360 nan 0.000 0.459 249 V N 1.716 121.752 119.914 0.203 0.000 2.252 249 V HA -0.288 3.830 4.120 -0.003 0.000 0.255 249 V C -0.826 175.333 176.094 0.108 0.000 1.071 249 V CA 2.484 64.843 62.300 0.099 0.000 1.050 249 V CB -1.554 30.320 31.823 0.084 0.000 0.654 249 V HN 0.252 nan 8.190 nan 0.000 0.448 250 P HA -0.141 nan 4.420 nan 0.000 0.216 250 P C 1.729 179.066 177.300 0.062 0.000 1.150 250 P CA 1.592 64.734 63.100 0.069 0.000 0.843 250 P CB -0.056 31.610 31.700 -0.056 0.000 0.787 251 I N -0.675 119.991 120.570 0.159 0.000 2.439 251 I HA -0.147 4.021 4.170 -0.003 0.000 0.251 251 I C 2.178 178.352 176.117 0.095 0.000 1.139 251 I CA 0.890 62.276 61.300 0.143 0.000 1.438 251 I CB -0.530 37.601 38.000 0.218 0.000 1.085 251 I HN -0.102 nan 8.210 nan 0.000 0.427 252 I N -1.552 119.059 120.570 0.068 0.000 2.830 252 I HA -0.157 4.011 4.170 -0.003 0.000 0.263 252 I C 1.964 178.107 176.117 0.043 0.000 1.230 252 I CA 1.387 62.716 61.300 0.049 0.000 1.480 252 I CB -0.229 37.717 38.000 -0.091 0.000 1.095 252 I HN 0.121 nan 8.210 nan 0.000 0.455 253 L N 0.635 121.869 121.223 0.017 0.000 2.270 253 L HA 0.045 4.383 4.340 -0.003 0.000 0.210 253 L C 2.466 179.340 176.870 0.005 0.000 1.104 253 L CA 0.779 55.618 54.840 -0.001 0.000 0.804 253 L CB -0.342 41.696 42.059 -0.035 0.000 0.937 253 L HN 0.275 nan 8.230 nan 0.000 0.450 254 E N -0.639 119.570 120.200 0.016 0.000 2.340 254 E HA -0.017 4.331 4.350 -0.003 0.000 0.194 254 E C 2.212 178.835 176.600 0.039 0.000 0.996 254 E CA 0.375 56.784 56.400 0.015 0.000 0.869 254 E CB 0.381 30.085 29.700 0.008 0.000 0.835 254 E HN 0.280 nan 8.360 nan 0.000 0.493 255 S N 1.344 117.079 115.700 0.059 0.000 2.419 255 S HA -0.126 4.342 4.470 -0.003 0.000 0.233 255 S C 1.721 176.367 174.600 0.076 0.000 1.016 255 S CA 0.977 59.221 58.200 0.073 0.000 0.974 255 S CB -0.010 63.250 63.200 0.099 0.000 0.786 255 S HN 0.288 nan 8.310 nan 0.000 0.492 256 Q N -0.039 119.806 119.800 0.075 0.000 2.356 256 Q HA 0.226 4.564 4.340 -0.003 0.000 0.205 256 Q C 0.069 176.104 176.000 0.058 0.000 0.901 256 Q CA -0.037 55.813 55.803 0.079 0.000 0.938 256 Q CB 0.214 29.009 28.738 0.095 0.000 1.081 256 Q HN 0.347 nan 8.270 nan 0.000 0.517 257 K N -0.498 119.924 120.400 0.036 0.000 3.349 257 K HA -0.247 4.071 4.320 -0.003 0.000 0.310 257 K C 0.963 177.557 176.600 -0.009 0.000 1.267 257 K CA 0.650 56.949 56.287 0.020 0.000 0.920 257 K CB -1.716 30.807 32.500 0.039 0.000 1.240 257 K HN 0.209 nan 8.250 nan 0.000 0.453 258 L N 0.534 121.741 121.223 -0.027 0.000 2.151 258 L HA -0.216 4.122 4.340 -0.003 0.000 0.215 258 L C 1.806 178.550 176.870 -0.211 0.000 1.084 258 L CA 1.952 56.731 54.840 -0.102 0.000 0.764 258 L CB -0.165 41.828 42.059 -0.110 0.000 0.891 258 L HN 0.218 nan 8.230 nan 0.000 0.435 259 V N -1.070 118.753 119.914 -0.151 0.000 2.871 259 V HA -0.161 3.957 4.120 -0.003 0.000 0.256 259 V C 2.394 178.423 176.094 -0.109 0.000 1.082 259 V CA 1.433 63.635 62.300 -0.163 0.000 1.105 259 V CB -0.163 31.588 31.823 -0.119 0.000 0.713 259 V HN 0.559 nan 8.190 nan 0.000 0.473 260 S N 0.163 115.830 115.700 -0.055 0.000 2.344 260 S HA -0.221 4.247 4.470 -0.003 0.000 0.217 260 S C 1.926 176.532 174.600 0.010 0.000 1.033 260 S CA 1.517 59.713 58.200 -0.006 0.000 1.017 260 S CB -0.300 62.913 63.200 0.021 0.000 0.941 260 S HN 0.557 nan 8.310 nan 0.000 0.430 261 K N 1.028 121.447 120.400 0.032 0.000 2.032 261 K HA -0.181 4.137 4.320 -0.003 0.000 0.218 261 K C 2.021 178.673 176.600 0.087 0.000 1.054 261 K CA 1.817 58.186 56.287 0.136 0.000 0.941 261 K CB -0.639 32.008 32.500 0.244 0.000 0.720 261 K HN 0.284 nan 8.250 nan 0.000 0.449 262 I N 1.038 121.448 120.570 -0.266 0.000 2.087 262 I HA -0.370 3.798 4.170 -0.003 0.000 0.240 262 I C 2.343 178.415 176.117 -0.076 0.000 1.054 262 I CA 1.549 62.639 61.300 -0.351 0.000 1.311 262 I CB -0.369 37.331 38.000 -0.500 0.000 1.024 262 I HN 0.164 nan 8.210 nan 0.000 0.402 263 L N -0.151 121.035 121.223 -0.062 0.000 2.012 263 L HA -0.274 4.064 4.340 -0.003 0.000 0.210 263 L C 2.766 179.649 176.870 0.020 0.000 1.073 263 L CA 1.722 56.549 54.840 -0.022 0.000 0.748 263 L CB -0.718 41.356 42.059 0.025 0.000 0.891 263 L HN 0.318 nan 8.230 nan 0.000 0.431 264 S N 0.297 116.032 115.700 0.058 0.000 2.359 264 S HA -0.315 4.153 4.470 -0.003 0.000 0.222 264 S C 2.191 176.845 174.600 0.090 0.000 1.038 264 S CA 1.864 60.112 58.200 0.080 0.000 1.051 264 S CB -0.298 62.968 63.200 0.110 0.000 0.944 264 S HN 0.313 nan 8.310 nan 0.000 0.433 265 R N 0.883 121.470 120.500 0.145 0.000 2.276 265 R HA 0.018 4.356 4.340 -0.003 0.000 0.243 265 R C 1.785 178.144 176.300 0.098 0.000 1.161 265 R CA 1.440 57.641 56.100 0.168 0.000 1.007 265 R CB -0.704 29.778 30.300 0.303 0.000 0.867 265 R HN 0.615 nan 8.270 nan 0.000 0.472 266 L N -0.691 120.561 121.223 0.047 0.000 2.463 266 L HA 0.199 4.537 4.340 -0.003 0.000 0.219 266 L C 0.440 177.306 176.870 -0.007 0.000 1.088 266 L CA 0.163 55.003 54.840 0.000 0.000 0.849 266 L CB 0.023 42.046 42.059 -0.059 0.000 1.012 266 L HN 0.124 nan 8.230 nan 0.000 0.468 267 K N 0.318 120.724 120.400 0.010 0.000 3.338 267 K HA -0.105 4.213 4.320 -0.003 0.000 0.281 267 K C -0.616 175.985 176.600 0.000 0.000 1.286 267 K CA 0.169 56.463 56.287 0.011 0.000 0.824 267 K CB -1.961 30.545 32.500 0.009 0.000 1.480 267 K HN 0.165 nan 8.250 nan 0.000 0.522 268 L N 0.120 121.340 121.223 -0.005 0.000 2.335 268 L HA 0.608 4.946 4.340 -0.003 0.000 0.268 268 L C 0.020 176.946 176.870 0.094 0.000 1.016 268 L CA -0.721 54.130 54.840 0.018 0.000 0.805 268 L CB 1.336 43.334 42.059 -0.102 0.000 1.311 268 L HN 0.078 nan 8.230 nan 0.000 0.456 269 E N 0.104 120.412 120.200 0.181 0.000 2.321 269 E HA 0.440 4.788 4.350 -0.003 0.000 0.281 269 E C -2.011 174.654 176.600 0.110 0.000 0.910 269 E CA -0.394 56.084 56.400 0.130 0.000 0.770 269 E CB 1.923 31.666 29.700 0.071 0.000 1.225 269 E HN 0.553 nan 8.360 nan 0.000 0.417 270 D N 1.654 122.080 120.400 0.045 0.000 2.912 270 D HA 0.356 4.994 4.640 -0.003 0.000 0.263 270 D C -1.464 174.808 176.300 -0.047 0.000 1.152 270 D CA -0.435 53.524 54.000 -0.069 0.000 0.728 270 D CB 1.618 42.243 40.800 -0.292 0.000 1.337 270 D HN 0.320 nan 8.370 nan 0.000 0.435 271 R N 0.022 120.482 120.500 -0.067 0.000 3.619 271 R HA 0.424 4.762 4.340 -0.003 0.000 0.259 271 R C -0.902 175.367 176.300 -0.051 0.000 1.069 271 R CA 0.072 56.146 56.100 -0.043 0.000 0.900 271 R CB -0.101 30.187 30.300 -0.019 0.000 1.600 271 R HN 0.437 nan 8.270 nan 0.000 0.410 272 Q N 0.173 119.954 119.800 -0.031 0.000 2.448 272 Q HA -0.121 4.217 4.340 -0.003 0.000 0.356 272 Q C -0.551 175.428 176.000 -0.034 0.000 1.430 272 Q CA 0.863 56.650 55.803 -0.027 0.000 1.011 272 Q CB -1.943 26.779 28.738 -0.027 0.000 1.203 272 Q HN 0.381 nan 8.270 nan 0.000 0.351 273 V N -1.766 118.130 119.914 -0.030 0.000 2.465 273 V HA 0.511 4.629 4.120 -0.003 0.000 0.279 273 V C 0.039 176.126 176.094 -0.011 0.000 1.045 273 V CA -0.569 61.712 62.300 -0.032 0.000 0.938 273 V CB 2.038 33.837 31.823 -0.041 0.000 0.986 273 V HN 0.327 nan 8.190 nan 0.000 0.467 274 D N 3.056 123.453 120.400 -0.005 0.000 2.381 274 D HA 0.510 5.148 4.640 -0.003 0.000 0.235 274 D C 0.620 176.943 176.300 0.039 0.000 1.068 274 D CA -0.423 53.588 54.000 0.018 0.000 0.832 274 D CB 1.488 42.298 40.800 0.018 0.000 1.101 274 D HN 0.587 nan 8.370 nan 0.000 0.515 275 L N 2.535 123.799 121.223 0.068 0.000 2.554 275 L HA 0.053 4.391 4.340 -0.003 0.000 0.225 275 L C 2.033 179.010 176.870 0.179 0.000 1.104 275 L CA 0.043 54.964 54.840 0.136 0.000 0.866 275 L CB -0.180 41.970 42.059 0.152 0.000 1.047 275 L HN 0.470 nan 8.230 nan 0.000 0.468 276 T N 0.218 114.841 114.554 0.115 0.000 2.731 276 T HA -0.336 4.012 4.350 -0.003 0.000 0.263 276 T C 1.330 176.096 174.700 0.110 0.000 1.033 276 T CA 2.438 64.597 62.100 0.097 0.000 1.160 276 T CB -0.243 68.662 68.868 0.063 0.000 0.849 276 T HN 0.384 nan 8.240 nan 0.000 0.469 277 D N -0.830 119.644 120.400 0.123 0.000 2.123 277 D HA -0.035 4.603 4.640 -0.003 0.000 0.200 277 D C 1.675 178.083 176.300 0.180 0.000 0.976 277 D CA 0.666 54.739 54.000 0.122 0.000 0.831 277 D CB -0.053 40.806 40.800 0.098 0.000 0.974 277 D HN 0.494 nan 8.370 nan 0.000 0.469 278 W N 1.096 122.413 121.300 0.029 0.000 2.418 278 W HA -0.071 4.587 4.660 -0.003 0.000 0.292 278 W C 1.545 178.140 176.519 0.126 0.000 1.213 278 W CA 0.671 58.049 57.345 0.055 0.000 1.283 278 W CB -0.192 29.274 29.460 0.011 0.000 1.119 278 W HN -0.019 nan 8.180 nan 0.000 0.542 279 I N 1.690 122.415 120.570 0.258 0.000 2.163 279 I HA -0.358 3.810 4.170 -0.003 0.000 0.243 279 I C 2.652 178.784 176.117 0.026 0.000 1.085 279 I CA 2.048 63.434 61.300 0.143 0.000 1.347 279 I CB -1.159 36.925 38.000 0.140 0.000 1.044 279 I HN -0.009 nan 8.210 nan 0.000 0.408 280 S N 1.283 117.005 115.700 0.037 0.000 2.383 280 S HA -0.228 4.240 4.470 -0.003 0.000 0.227 280 S C 2.049 176.614 174.600 -0.058 0.000 1.026 280 S CA 0.832 59.029 58.200 -0.005 0.000 0.981 280 S CB -1.168 62.044 63.200 0.019 0.000 0.818 280 S HN 0.482 nan 8.310 nan 0.000 0.472 281 F N 2.869 122.704 119.950 -0.192 0.000 2.126 281 F HA -0.073 4.452 4.527 -0.003 0.000 0.299 281 F C 2.105 177.700 175.800 -0.341 0.000 1.096 281 F CA 1.319 59.145 58.000 -0.291 0.000 1.255 281 F CB -0.597 38.123 39.000 -0.467 0.000 0.997 281 F HN 0.077 nan 8.300 nan 0.000 0.479 282 V N 0.981 120.606 119.914 -0.481 0.000 2.307 282 V HA -0.300 3.818 4.120 -0.003 0.000 0.245 282 V C 2.212 178.098 176.094 -0.347 0.000 1.045 282 V CA 2.180 64.192 62.300 -0.480 0.000 1.024 282 V CB -0.817 30.874 31.823 -0.220 0.000 0.651 282 V HN 0.367 nan 8.190 nan 0.000 0.449 283 N N 0.689 119.258 118.700 -0.219 0.000 2.289 283 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 283 N C 1.541 176.937 175.510 -0.190 0.000 1.016 283 N CA 0.975 53.934 53.050 -0.152 0.000 0.872 283 N CB -0.449 37.986 38.487 -0.087 0.000 0.973 283 N HN 0.462 nan 8.380 nan 0.000 0.433 284 N N 0.561 119.100 118.700 -0.268 0.000 2.396 284 N HA 0.025 4.763 4.740 -0.003 0.000 0.180 284 N C 1.450 176.775 175.510 -0.309 0.000 1.028 284 N CA 0.251 53.146 53.050 -0.258 0.000 0.893 284 N CB 0.040 38.379 38.487 -0.248 0.000 0.967 284 N HN 0.247 nan 8.380 nan 0.000 0.440 285 I N 0.870 121.172 120.570 -0.447 0.000 2.617 285 I HA -0.091 4.078 4.170 -0.003 0.000 0.256 285 I C 1.317 177.289 176.117 -0.241 0.000 1.167 285 I CA 0.841 61.903 61.300 -0.396 0.000 1.469 285 I CB -0.300 37.396 38.000 -0.507 0.000 1.098 285 I HN 0.121 nan 8.210 nan 0.000 0.436 286 K N 0.572 120.858 120.400 -0.191 0.000 2.459 286 K HA 0.146 4.464 4.320 -0.003 0.000 0.193 286 K C 1.286 177.830 176.600 -0.094 0.000 1.030 286 K CA 0.686 56.900 56.287 -0.122 0.000 1.026 286 K CB 0.211 32.658 32.500 -0.089 0.000 0.809 286 K HN 0.403 nan 8.250 nan 0.000 0.504 287 G N 1.502 110.241 108.800 -0.103 0.000 2.159 287 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.227 287 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.227 287 G C 0.099 174.961 174.900 -0.064 0.000 0.986 287 G CA -0.480 44.576 45.100 -0.073 0.000 0.651 287 G HN 0.107 nan 8.290 nan 0.000 0.523 288 I N 1.243 121.770 120.570 -0.072 0.000 2.618 288 I HA 0.136 4.304 4.170 -0.003 0.000 0.284 288 I C 1.080 177.161 176.117 -0.060 0.000 1.146 288 I CA -0.025 61.240 61.300 -0.059 0.000 1.425 288 I CB -0.159 37.806 38.000 -0.059 0.000 1.383 288 I HN 0.263 nan 8.210 nan 0.000 0.562 289 N N 2.737 121.409 118.700 -0.046 0.000 2.725 289 N HA -0.197 4.541 4.740 -0.003 0.000 0.251 289 N C 0.141 175.621 175.510 -0.050 0.000 1.031 289 N CA 0.677 53.700 53.050 -0.045 0.000 0.720 289 N CB -0.560 37.899 38.487 -0.046 0.000 0.930 289 N HN 0.724 nan 8.380 nan 0.000 0.543 290 S N -0.355 115.317 115.700 -0.047 0.000 2.528 290 S HA 0.215 4.683 4.470 -0.003 0.000 0.277 290 S C 1.248 175.824 174.600 -0.040 0.000 1.297 290 S CA -0.174 57.999 58.200 -0.046 0.000 1.052 290 S CB 0.773 63.948 63.200 -0.041 0.000 0.917 290 S HN 0.249 nan 8.310 nan 0.000 0.492 291 K N 2.352 122.726 120.400 -0.043 0.000 2.404 291 K HA 0.243 4.561 4.320 -0.003 0.000 0.194 291 K C 0.094 176.673 176.600 -0.034 0.000 1.023 291 K CA -0.016 56.248 56.287 -0.039 0.000 1.094 291 K CB 0.182 32.654 32.500 -0.046 0.000 0.841 291 K HN 0.441 nan 8.250 nan 0.000 0.523 292 K N -0.825 119.555 120.400 -0.032 0.000 3.255 292 K HA 0.159 4.477 4.320 -0.003 0.000 0.324 292 K C -1.982 174.603 176.600 -0.025 0.000 1.085 292 K CA -0.313 55.957 56.287 -0.028 0.000 0.804 292 K CB 0.904 33.385 32.500 -0.033 0.000 1.480 292 K HN -0.155 nan 8.250 nan 0.000 0.406 293 T N 1.879 116.420 114.554 -0.022 0.000 2.881 293 T HA 0.659 5.007 4.350 -0.003 0.000 0.291 293 T C -0.706 173.981 174.700 -0.021 0.000 0.990 293 T CA -0.663 61.428 62.100 -0.016 0.000 0.976 293 T CB 0.113 68.977 68.868 -0.008 0.000 0.970 293 T HN 0.462 nan 8.240 nan 0.000 0.438 294 I N 0.986 121.540 120.570 -0.025 0.000 2.493 294 I HA 0.688 4.856 4.170 -0.003 0.000 0.298 294 I C -0.710 175.390 176.117 -0.029 0.000 0.998 294 I CA -0.986 60.290 61.300 -0.040 0.000 1.137 294 I CB 1.642 39.600 38.000 -0.070 0.000 1.310 294 I HN 0.272 nan 8.210 nan 0.000 0.445 295 N N 5.785 124.466 118.700 -0.031 0.000 2.419 295 N HA 0.579 5.317 4.740 -0.003 0.000 0.277 295 N C -0.983 174.505 175.510 -0.038 0.000 1.006 295 N CA -0.284 52.750 53.050 -0.028 0.000 0.923 295 N CB 2.143 40.619 38.487 -0.017 0.000 1.140 295 N HN 0.520 nan 8.380 nan 0.000 0.488 296 I N 1.317 121.857 120.570 -0.051 0.000 2.406 296 I HA 0.431 4.599 4.170 -0.003 0.000 0.290 296 I C 0.333 176.386 176.117 -0.107 0.000 0.999 296 I CA -0.812 60.463 61.300 -0.042 0.000 1.124 296 I CB 1.597 39.592 38.000 -0.008 0.000 1.289 296 I HN 0.435 nan 8.210 nan 0.000 0.441 297 A N 7.019 129.795 122.820 -0.072 0.000 2.327 297 A HA 0.866 5.184 4.320 -0.003 0.000 0.283 297 A C -0.770 176.711 177.584 -0.172 0.000 1.127 297 A CA -0.279 51.689 52.037 -0.115 0.000 0.810 297 A CB 0.315 19.280 19.000 -0.058 0.000 1.066 297 A HN 0.618 nan 8.150 nan 0.000 0.492 298 L N 2.103 123.167 121.223 -0.265 0.000 2.381 298 L HA 0.527 4.865 4.340 -0.003 0.000 0.274 298 L C -0.780 175.992 176.870 -0.164 0.000 0.988 298 L CA -0.390 54.263 54.840 -0.311 0.000 0.824 298 L CB 2.240 43.920 42.059 -0.633 0.000 1.263 298 L HN 0.379 nan 8.230 nan 0.000 0.410 299 V N 2.454 122.294 119.914 -0.124 0.000 2.349 299 V HA 0.950 5.068 4.120 -0.003 0.000 0.284 299 V C 0.320 176.386 176.094 -0.048 0.000 1.014 299 V CA -0.023 62.248 62.300 -0.049 0.000 0.826 299 V CB 0.722 32.531 31.823 -0.023 0.000 1.009 299 V HN 0.952 nan 8.190 nan 0.000 0.431 300 G N 5.018 113.813 108.800 -0.008 0.000 2.635 300 G HA2 0.588 4.546 3.960 -0.003 0.000 0.194 300 G HA3 0.588 4.546 3.960 -0.003 0.000 0.194 300 G C -1.245 173.669 174.900 0.023 0.000 1.198 300 G CA -0.449 44.652 45.100 0.001 0.000 0.972 300 G HN 0.668 nan 8.290 nan 0.000 0.520 301 K N -1.850 118.551 120.400 0.000 0.000 2.349 301 K HA 0.709 5.027 4.320 -0.003 0.000 0.243 301 K C -0.285 176.331 176.600 0.027 0.000 1.058 301 K CA -1.057 55.150 56.287 -0.134 0.000 0.871 301 K CB 0.957 33.172 32.500 -0.475 0.000 1.337 301 K HN 0.818 nan 8.250 nan 0.000 0.469 302 Y N -1.225 119.117 120.300 0.071 0.000 4.538 302 Y HA -0.311 4.237 4.550 -0.003 0.000 0.225 302 Y C 1.282 177.217 175.900 0.059 0.000 1.074 302 Y CA 0.488 58.599 58.100 0.018 0.000 1.942 302 Y CB -2.264 36.185 38.460 -0.019 0.000 1.618 302 Y HN 0.874 nan 8.280 nan 0.000 0.642 303 T N -2.742 111.937 114.554 0.208 0.000 2.962 303 T HA -0.160 4.188 4.350 -0.003 0.000 0.270 303 T C 1.344 175.869 174.700 -0.292 0.000 1.088 303 T CA 1.470 63.609 62.100 0.065 0.000 1.127 303 T CB -0.081 68.953 68.868 0.277 0.000 0.883 303 T HN 0.454 nan 8.240 nan 0.000 0.493 304 K N 0.585 120.911 120.400 -0.124 0.000 2.288 304 K HA 0.288 4.606 4.320 -0.003 0.000 0.201 304 K C 0.878 177.384 176.600 -0.157 0.000 1.048 304 K CA 0.051 56.247 56.287 -0.152 0.000 0.956 304 K CB -0.301 32.166 32.500 -0.054 0.000 0.746 304 K HN 0.371 nan 8.250 nan 0.000 0.461 305 L N 2.031 123.191 121.223 -0.106 0.000 2.462 305 L HA -0.021 4.317 4.340 -0.003 0.000 0.272 305 L C 1.481 178.255 176.870 -0.160 0.000 1.166 305 L CA 0.066 54.851 54.840 -0.091 0.000 0.880 305 L CB 0.671 42.701 42.059 -0.047 0.000 1.142 305 L HN 0.090 nan 8.230 nan 0.000 0.473 306 K N 2.333 122.667 120.400 -0.110 0.000 2.032 306 K HA -0.165 4.153 4.320 -0.003 0.000 0.209 306 K C 0.491 177.073 176.600 -0.030 0.000 1.048 306 K CA 2.018 58.258 56.287 -0.079 0.000 0.927 306 K CB 0.210 32.697 32.500 -0.020 0.000 0.712 306 K HN 0.727 nan 8.250 nan 0.000 0.441 307 D N -0.412 119.972 120.400 -0.026 0.000 2.395 307 D HA 0.085 4.723 4.640 -0.003 0.000 0.213 307 D C 1.172 177.448 176.300 -0.039 0.000 1.110 307 D CA 0.103 54.108 54.000 0.008 0.000 0.835 307 D CB 0.673 41.481 40.800 0.013 0.000 0.965 307 D HN 0.053 nan 8.370 nan 0.000 0.505 308 S N -0.090 115.534 115.700 -0.127 0.000 2.407 308 S HA -0.179 4.289 4.470 -0.003 0.000 0.235 308 S C 0.572 174.849 174.600 -0.538 0.000 1.036 308 S CA 1.143 59.129 58.200 -0.357 0.000 1.013 308 S CB -0.059 62.885 63.200 -0.427 0.000 0.820 308 S HN 0.434 nan 8.310 nan 0.000 0.476 309 Y N -0.911 119.488 120.300 0.164 0.000 2.658 309 Y HA 0.450 4.998 4.550 -0.003 0.000 0.273 309 Y C 0.925 176.950 175.900 0.209 0.000 0.992 309 Y CA -0.580 57.651 58.100 0.219 0.000 1.105 309 Y CB -0.141 38.505 38.460 0.311 0.000 1.188 309 Y HN 0.081 nan 8.280 nan 0.000 0.616 310 I N -0.623 120.102 120.570 0.259 0.000 2.315 310 I HA -0.334 3.834 4.170 -0.003 0.000 0.251 310 I C 1.829 178.081 176.117 0.225 0.000 1.125 310 I CA 1.607 63.046 61.300 0.232 0.000 1.392 310 I CB 0.277 38.374 38.000 0.161 0.000 1.065 310 I HN 0.268 nan 8.210 nan 0.000 0.424 311 S N 0.493 116.348 115.700 0.259 0.000 2.395 311 S HA 0.007 4.475 4.470 -0.003 0.000 0.225 311 S C 1.820 176.423 174.600 0.006 0.000 1.027 311 S CA 0.974 59.312 58.200 0.231 0.000 0.965 311 S CB -0.169 63.295 63.200 0.439 0.000 0.812 311 S HN 0.406 nan 8.310 nan 0.000 0.482 312 I N 1.597 122.179 120.570 0.019 0.000 2.226 312 I HA -0.201 3.967 4.170 -0.003 0.000 0.245 312 I C 2.484 178.491 176.117 -0.184 0.000 1.100 312 I CA 1.196 62.438 61.300 -0.096 0.000 1.374 312 I CB -0.223 37.810 38.000 0.055 0.000 1.057 312 I HN 0.221 nan 8.210 nan 0.000 0.413 313 K N 0.792 121.141 120.400 -0.085 0.000 2.026 313 K HA -0.204 4.114 4.320 -0.003 0.000 0.208 313 K C 2.022 178.251 176.600 -0.619 0.000 1.048 313 K CA 1.419 57.534 56.287 -0.286 0.000 0.929 313 K CB 0.068 32.578 32.500 0.017 0.000 0.713 313 K HN 0.184 nan 8.250 nan 0.000 0.439 314 E N 0.242 120.287 120.200 -0.259 0.000 2.152 314 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 314 E C 1.924 178.127 176.600 -0.662 0.000 0.983 314 E CA 1.014 57.290 56.400 -0.207 0.000 0.818 314 E CB -0.157 29.620 29.700 0.128 0.000 0.758 314 E HN 0.430 nan 8.360 nan 0.000 0.467 315 A N 1.200 123.714 122.820 -0.509 0.000 1.933 315 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 315 A C 2.316 179.677 177.584 -0.372 0.000 1.175 315 A CA 0.982 52.694 52.037 -0.542 0.000 0.628 315 A CB -0.630 17.775 19.000 -0.993 0.000 0.814 315 A HN 0.158 nan 8.150 nan 0.000 0.444 316 I N -1.427 118.940 120.570 -0.338 0.000 2.208 316 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 316 I C 2.315 178.398 176.117 -0.057 0.000 1.097 316 I CA 1.313 62.531 61.300 -0.137 0.000 1.363 316 I CB -0.368 37.494 38.000 -0.230 0.000 1.051 316 I HN 0.396 nan 8.210 nan 0.000 0.413 317 Y N 0.285 120.543 120.300 -0.069 0.000 2.181 317 Y HA -0.246 4.302 4.550 -0.003 0.000 0.288 317 Y C 2.664 178.605 175.900 0.070 0.000 1.146 317 Y CA 1.345 59.435 58.100 -0.017 0.000 1.164 317 Y CB -1.519 36.953 38.460 0.021 0.000 0.982 317 Y HN 0.322 nan 8.280 nan 0.000 0.515 318 H N -1.013 118.215 119.070 0.262 0.000 2.353 318 H HA -0.048 4.506 4.556 -0.003 0.000 0.300 318 H C 2.322 177.766 175.328 0.193 0.000 1.090 318 H CA 0.712 56.897 56.048 0.227 0.000 1.327 318 H CB -0.106 29.717 29.762 0.101 0.000 1.383 318 H HN 0.330 nan 8.280 nan 0.000 0.508 319 A N 0.688 123.657 122.820 0.249 0.000 1.877 319 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 319 A C 2.462 180.178 177.584 0.221 0.000 1.186 319 A CA 1.784 53.953 52.037 0.219 0.000 0.620 319 A CB -0.639 18.470 19.000 0.181 0.000 0.822 319 A HN 0.313 nan 8.150 nan 0.000 0.443 320 S N 0.042 115.842 115.700 0.166 0.000 2.348 320 S HA -0.050 4.418 4.470 -0.003 0.000 0.221 320 S C 2.360 177.012 174.600 0.087 0.000 1.033 320 S CA 1.271 59.535 58.200 0.108 0.000 1.010 320 S CB -0.616 62.648 63.200 0.106 0.000 0.891 320 S HN 0.815 nan 8.310 nan 0.000 0.442 321 A N 0.608 123.488 122.820 0.100 0.000 1.940 321 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 321 A C 1.979 179.600 177.584 0.062 0.000 1.176 321 A CA 1.774 53.814 52.037 0.005 0.000 0.631 321 A CB -0.966 17.963 19.000 -0.118 0.000 0.814 321 A HN 0.614 nan 8.150 nan 0.000 0.446 322 Y N 1.016 121.350 120.300 0.056 0.000 2.224 322 Y HA -0.092 4.456 4.550 -0.003 0.000 0.289 322 Y C 1.622 177.533 175.900 0.019 0.000 1.146 322 Y CA 1.636 59.768 58.100 0.053 0.000 1.182 322 Y CB -0.109 38.394 38.460 0.070 0.000 0.983 322 Y HN 0.416 nan 8.280 nan 0.000 0.524 323 I N -2.096 118.387 120.570 -0.145 0.000 3.914 323 I HA 0.487 4.655 4.170 -0.003 0.000 0.333 323 I C 0.893 176.926 176.117 -0.139 0.000 1.449 323 I CA 0.169 61.331 61.300 -0.230 0.000 1.135 323 I CB -0.293 37.666 38.000 -0.068 0.000 1.073 323 I HN 0.177 nan 8.210 nan 0.000 0.401 324 G N 1.965 110.698 108.800 -0.112 0.000 2.331 324 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.254 324 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.254 324 G C -0.667 174.196 174.900 -0.062 0.000 0.879 324 G CA 0.399 45.447 45.100 -0.087 0.000 1.287 324 G HN 0.617 nan 8.290 nan 0.000 0.383 325 V N 3.180 123.069 119.914 -0.042 0.000 3.000 325 V HA 0.697 4.815 4.120 -0.003 0.000 0.300 325 V C 0.055 176.139 176.094 -0.016 0.000 1.251 325 V CA -1.130 61.151 62.300 -0.032 0.000 0.972 325 V CB 2.093 33.896 31.823 -0.033 0.000 1.065 325 V HN 0.812 nan 8.190 nan 0.000 0.431 326 R N 5.558 126.048 120.500 -0.016 0.000 2.204 326 R HA 0.479 4.817 4.340 -0.003 0.000 0.341 326 R C -2.614 173.698 176.300 0.020 0.000 1.035 326 R CA -1.798 54.300 56.100 -0.002 0.000 0.887 326 R CB 1.524 31.816 30.300 -0.013 0.000 1.114 326 R HN 0.458 nan 8.270 nan 0.000 0.473 327 P HA 0.087 nan 4.420 nan 0.000 0.271 327 P C -1.227 176.125 177.300 0.087 0.000 1.220 327 P CA -0.212 62.939 63.100 0.085 0.000 0.768 327 P CB 0.875 32.689 31.700 0.191 0.000 0.848 328 K N 3.684 124.111 120.400 0.045 0.000 2.376 328 K HA 0.468 4.786 4.320 -0.003 0.000 0.257 328 K C -1.442 175.160 176.600 0.004 0.000 0.939 328 K CA -0.673 55.642 56.287 0.046 0.000 0.809 328 K CB 0.479 32.997 32.500 0.030 0.000 1.121 328 K HN 0.149 nan 8.250 nan 0.000 0.425 329 L N 5.591 126.818 121.223 0.007 0.000 2.257 329 L HA 0.432 4.770 4.340 -0.003 0.000 0.290 329 L C -0.520 176.253 176.870 -0.162 0.000 1.044 329 L CA -0.449 54.293 54.840 -0.162 0.000 0.810 329 L CB 0.943 42.866 42.059 -0.227 0.000 1.193 329 L HN 0.550 nan 8.230 nan 0.000 0.425 330 I N 2.627 123.066 120.570 -0.218 0.000 2.337 330 I HA 0.159 4.327 4.170 -0.003 0.000 0.285 330 I C -0.534 175.483 176.117 -0.167 0.000 1.041 330 I CA -0.721 60.520 61.300 -0.097 0.000 1.199 330 I CB -0.008 37.960 38.000 -0.053 0.000 1.370 330 I HN 0.534 nan 8.210 nan 0.000 0.470 331 W N 7.019 128.329 121.300 0.016 0.000 2.304 331 W HA 0.447 5.105 4.660 -0.003 0.000 0.313 331 W C 0.228 176.746 176.519 -0.001 0.000 1.323 331 W CA -0.215 57.134 57.345 0.007 0.000 1.223 331 W CB 0.642 30.123 29.460 0.034 0.000 1.237 331 W HN 0.267 nan 8.180 nan 0.000 0.535 332 I N 3.849 124.525 120.570 0.177 0.000 2.439 332 I HA 0.109 4.277 4.170 -0.003 0.000 0.283 332 I C -0.002 176.167 176.117 0.086 0.000 1.023 332 I CA -1.268 60.089 61.300 0.094 0.000 1.100 332 I CB 1.240 39.253 38.000 0.021 0.000 1.238 332 I HN 0.230 nan 8.210 nan 0.000 0.445 333 E N 3.685 123.932 120.200 0.079 0.000 2.417 333 E HA 0.011 4.359 4.350 -0.003 0.000 0.261 333 E C 1.144 177.757 176.600 0.021 0.000 1.000 333 E CA 0.123 56.551 56.400 0.047 0.000 0.919 333 E CB 1.021 30.740 29.700 0.031 0.000 0.955 333 E HN 0.677 nan 8.360 nan 0.000 0.455 334 S N 1.390 117.098 115.700 0.012 0.000 2.500 334 S HA -0.179 4.289 4.470 -0.003 0.000 0.239 334 S C 1.731 176.333 174.600 0.002 0.000 0.989 334 S CA 1.373 59.577 58.200 0.007 0.000 0.951 334 S CB -0.383 62.827 63.200 0.015 0.000 0.759 334 S HN 0.644 nan 8.310 nan 0.000 0.523 335 T N -0.002 114.552 114.554 -0.001 0.000 2.896 335 T HA -0.032 4.316 4.350 -0.003 0.000 0.263 335 T C 1.096 175.794 174.700 -0.003 0.000 1.050 335 T CA 1.001 63.099 62.100 -0.002 0.000 1.140 335 T CB -0.636 68.229 68.868 -0.006 0.000 0.877 335 T HN 0.178 nan 8.240 nan 0.000 0.457 336 D N 0.842 121.241 120.400 -0.001 0.000 2.403 336 D HA 0.049 4.687 4.640 -0.003 0.000 0.227 336 D C 1.103 177.395 176.300 -0.013 0.000 0.995 336 D CA 0.342 54.340 54.000 -0.004 0.000 0.928 336 D CB -0.058 40.743 40.800 0.002 0.000 0.887 336 D HN 0.319 nan 8.370 nan 0.000 0.529 337 L N -0.070 121.144 121.223 -0.015 0.000 2.701 337 L HA 0.147 4.485 4.340 -0.003 0.000 0.238 337 L C 0.575 177.435 176.870 -0.017 0.000 1.106 337 L CA 0.213 55.038 54.840 -0.025 0.000 0.898 337 L CB 0.216 42.257 42.059 -0.030 0.000 1.188 337 L HN -0.138 nan 8.230 nan 0.000 0.508 338 E N 0.178 120.372 120.200 -0.010 0.000 1.999 338 E HA 0.214 4.562 4.350 -0.003 0.000 0.296 338 E C -0.346 176.250 176.600 -0.006 0.000 1.187 338 E CA -0.000 56.396 56.400 -0.006 0.000 1.229 338 E CB -0.038 29.661 29.700 -0.002 0.000 1.131 338 E HN -0.001 nan 8.360 nan 0.000 0.478 339 S N 1.306 117.002 115.700 -0.007 0.000 2.614 339 S HA 0.066 4.534 4.470 -0.003 0.000 0.259 339 S C -0.335 174.262 174.600 -0.005 0.000 1.118 339 S CA -0.753 57.444 58.200 -0.005 0.000 1.065 339 S CB 0.952 64.148 63.200 -0.006 0.000 1.121 339 S HN 0.322 nan 8.310 nan 0.000 0.458 340 D N 1.461 121.859 120.400 -0.003 0.000 2.264 340 D HA -0.058 4.580 4.640 -0.003 0.000 0.208 340 D C 1.925 178.225 176.300 0.000 0.000 0.966 340 D CA 1.261 55.260 54.000 -0.002 0.000 0.864 340 D CB -0.014 40.785 40.800 -0.003 0.000 0.933 340 D HN 0.670 nan 8.370 nan 0.000 0.499 341 T N -0.682 113.872 114.554 -0.000 0.000 5.430 341 T HA -0.051 4.297 4.350 -0.003 0.000 0.400 341 T C 0.395 175.096 174.700 0.001 0.000 0.998 341 T CA -0.619 61.481 62.100 0.001 0.000 0.892 341 T CB -0.255 68.614 68.868 0.000 0.000 1.448 341 T HN -0.070 nan 8.240 nan 0.000 0.414 342 K N 2.605 123.006 120.400 0.000 0.000 2.371 342 K HA -0.145 4.173 4.320 -0.003 0.000 0.242 342 K C -0.194 176.404 176.600 -0.003 0.000 1.060 342 K CA 0.431 56.717 56.287 -0.002 0.000 1.136 342 K CB -0.762 31.735 32.500 -0.005 0.000 0.721 342 K HN 0.513 nan 8.250 nan 0.000 0.481 343 N N 2.411 121.112 118.700 0.001 0.000 2.447 343 N HA 0.334 5.072 4.740 -0.003 0.000 0.271 343 N C 1.224 176.724 175.510 -0.016 0.000 1.226 343 N CA -0.528 52.524 53.050 0.003 0.000 0.980 343 N CB 0.798 39.299 38.487 0.023 0.000 1.206 343 N HN 0.622 nan 8.380 nan 0.000 0.558 344 L N -2.790 118.416 121.223 -0.028 0.000 3.174 344 L HA 0.449 4.787 4.340 -0.003 0.000 0.283 344 L C 0.659 177.435 176.870 -0.157 0.000 1.187 344 L CA -0.150 54.623 54.840 -0.111 0.000 1.018 344 L CB 0.008 41.962 42.059 -0.175 0.000 1.433 344 L HN 0.165 nan 8.230 nan 0.000 0.593 345 N N 2.175 120.884 118.700 0.015 0.000 2.586 345 N HA -0.081 4.657 4.740 -0.003 0.000 0.206 345 N C 0.241 175.813 175.510 0.103 0.000 1.377 345 N CA 0.927 54.084 53.050 0.178 0.000 0.871 345 N CB 0.181 38.874 38.487 0.342 0.000 1.107 345 N HN 0.716 nan 8.380 nan 0.000 0.462 346 E N -1.893 118.308 120.200 0.000 0.000 2.617 346 E HA 0.213 4.561 4.350 -0.003 0.000 0.208 346 E C 1.516 178.097 176.600 -0.032 0.000 0.888 346 E CA -0.122 56.282 56.400 0.007 0.000 1.485 346 E CB -0.133 29.576 29.700 0.014 0.000 1.482 346 E HN 0.152 nan 8.360 nan 0.000 0.813 347 I N 0.666 121.187 120.570 -0.081 0.000 2.439 347 I HA -0.060 4.108 4.170 -0.003 0.000 0.251 347 I C 1.135 177.176 176.117 -0.127 0.000 1.139 347 I CA 1.222 62.466 61.300 -0.094 0.000 1.438 347 I CB 0.091 38.025 38.000 -0.109 0.000 1.085 347 I HN 0.049 nan 8.210 nan 0.000 0.427 348 L N -1.004 120.084 121.223 -0.226 0.000 3.016 348 L HA 0.382 4.720 4.340 -0.003 0.000 0.267 348 L C 2.067 178.888 176.870 -0.082 0.000 1.182 348 L CA 0.016 54.718 54.840 -0.229 0.000 0.997 348 L CB 0.006 41.784 42.059 -0.468 0.000 1.354 348 L HN 0.003 nan 8.230 nan 0.000 0.569 349 G N 1.567 110.361 108.800 -0.009 0.000 2.432 349 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.219 349 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.219 349 G C 1.412 176.363 174.900 0.084 0.000 1.135 349 G CA 1.076 46.254 45.100 0.130 0.000 0.767 349 G HN 0.541 nan 8.290 nan 0.000 0.550 350 N N 0.995 119.716 118.700 0.035 0.000 2.250 350 N HA -0.066 4.672 4.740 -0.003 0.000 0.181 350 N C 1.393 176.917 175.510 0.023 0.000 1.017 350 N CA 1.096 54.161 53.050 0.026 0.000 0.866 350 N CB -1.052 37.441 38.487 0.011 0.000 0.985 350 N HN 0.386 nan 8.380 nan 0.000 0.429 351 V N 0.158 120.083 119.914 0.018 0.000 2.775 351 V HA 0.246 4.364 4.120 -0.003 0.000 0.299 351 V C 0.302 176.417 176.094 0.035 0.000 1.062 351 V CA -0.643 61.665 62.300 0.014 0.000 1.063 351 V CB 0.772 32.596 31.823 0.001 0.000 0.994 351 V HN 0.102 nan 8.190 nan 0.000 0.483 352 N N 2.795 121.499 118.700 0.007 0.000 2.251 352 N HA 0.428 5.166 4.740 -0.003 0.000 0.217 352 N C 0.355 175.843 175.510 -0.036 0.000 1.124 352 N CA 0.739 53.783 53.050 -0.009 0.000 0.843 352 N CB 1.013 39.473 38.487 -0.045 0.000 1.024 352 N HN 1.223 nan 8.380 nan 0.000 0.501 353 G N 0.079 108.891 108.800 0.021 0.000 2.429 353 G HA2 0.475 4.433 3.960 -0.003 0.000 0.300 353 G HA3 0.475 4.433 3.960 -0.003 0.000 0.300 353 G C -1.803 173.221 174.900 0.208 0.000 1.598 353 G CA -0.785 44.359 45.100 0.072 0.000 0.863 353 G HN 0.048 nan 8.290 nan 0.000 0.614 354 I N 0.960 121.739 120.570 0.348 0.000 2.647 354 I HA 0.587 4.755 4.170 -0.003 0.000 0.295 354 I C -0.534 175.627 176.117 0.072 0.000 1.078 354 I CA -0.888 60.547 61.300 0.225 0.000 1.048 354 I CB 2.561 40.723 38.000 0.269 0.000 1.239 354 I HN 0.329 nan 8.210 nan 0.000 0.421 355 I N 5.566 126.063 120.570 -0.123 0.000 2.499 355 I HA 0.383 4.551 4.170 -0.003 0.000 0.288 355 I C -0.810 175.163 176.117 -0.241 0.000 1.048 355 I CA -0.927 60.141 61.300 -0.388 0.000 1.062 355 I CB 2.300 40.023 38.000 -0.462 0.000 1.238 355 I HN 0.141 nan 8.210 nan 0.000 0.426 356 V N 6.925 126.695 119.914 -0.239 0.000 2.383 356 V HA 0.337 4.455 4.120 -0.003 0.000 0.275 356 V C 0.363 176.368 176.094 -0.148 0.000 1.036 356 V CA -0.560 61.678 62.300 -0.104 0.000 0.889 356 V CB 1.344 33.192 31.823 0.041 0.000 0.985 356 V HN 0.478 nan 8.190 nan 0.000 0.459 357 L N 7.355 128.500 121.223 -0.131 0.000 2.439 357 L HA 0.275 4.613 4.340 -0.003 0.000 0.269 357 L C -1.981 174.933 176.870 0.074 0.000 1.179 357 L CA -1.492 53.266 54.840 -0.136 0.000 0.828 357 L CB 0.354 42.213 42.059 -0.333 0.000 1.106 357 L HN 0.400 nan 8.230 nan 0.000 0.467 358 P HA 0.129 nan 4.420 nan 0.000 0.270 358 P C -0.204 177.255 177.300 0.265 0.000 1.227 358 P CA 0.202 63.483 63.100 0.302 0.000 0.788 358 P CB 0.460 32.374 31.700 0.357 0.000 0.926 359 G N -0.455 108.353 108.800 0.014 0.000 3.067 359 G HA2 0.042 4.000 3.960 -0.003 0.000 0.686 359 G HA3 0.042 4.000 3.960 -0.003 0.000 0.686 359 G C -0.900 173.823 174.900 -0.295 0.000 1.119 359 G CA -0.926 43.879 45.100 -0.492 0.000 0.790 359 G HN 0.197 nan 8.290 nan 0.000 0.605 360 F N 1.368 121.116 119.950 -0.337 0.000 3.036 360 F HA 0.926 5.451 4.527 -0.004 0.000 0.274 360 F C 1.829 177.251 175.800 -0.629 0.000 1.474 360 F CA 0.194 57.596 58.000 -0.998 0.000 0.987 360 F CB -0.689 37.865 39.000 -0.743 0.000 1.877 360 F HN 2.004 nan 8.300 nan 0.000 0.421 361 G N 0.489 109.131 108.800 -0.262 0.000 2.509 361 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.259 361 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.259 361 G C 0.321 175.168 174.900 -0.088 0.000 1.169 361 G CA 1.238 46.264 45.100 -0.124 0.000 0.953 361 G HN 1.654 nan 8.290 nan 0.000 0.563 362 S N -1.226 114.477 115.700 0.006 0.000 2.927 362 S HA 0.240 4.708 4.470 -0.003 0.000 0.246 362 S C 1.643 176.281 174.600 0.063 0.000 0.907 362 S CA 0.861 59.110 58.200 0.081 0.000 1.326 362 S CB 0.290 63.525 63.200 0.059 0.000 1.216 362 S HN 0.785 nan 8.310 nan 0.000 0.652 363 R N 2.265 122.784 120.500 0.031 0.000 2.136 363 R HA -0.033 4.305 4.340 -0.003 0.000 0.242 363 R C 1.639 177.952 176.300 0.022 0.000 1.131 363 R CA 2.084 58.190 56.100 0.009 0.000 0.937 363 R CB -1.312 28.968 30.300 -0.033 0.000 0.863 363 R HN 0.600 nan 8.270 nan 0.000 0.435 364 G N -1.299 107.528 108.800 0.044 0.000 4.543 364 G HA2 0.407 4.366 3.960 -0.003 0.000 0.286 364 G HA3 0.407 4.366 3.960 -0.003 0.000 0.286 364 G C 0.727 175.668 174.900 0.067 0.000 1.112 364 G CA 0.302 45.426 45.100 0.040 0.000 0.870 364 G HN 0.348 nan 8.290 nan 0.000 0.540 365 A N 0.228 123.108 122.820 0.100 0.000 2.067 365 A HA 0.065 4.383 4.320 -0.003 0.000 0.219 365 A C 2.092 179.689 177.584 0.023 0.000 1.158 365 A CA 1.198 53.296 52.037 0.101 0.000 0.661 365 A CB 0.028 19.123 19.000 0.158 0.000 0.801 365 A HN 0.305 nan 8.150 nan 0.000 0.452 366 E N -0.360 119.851 120.200 0.018 0.000 2.086 366 E HA -0.048 4.300 4.350 -0.003 0.000 0.190 366 E C 2.236 178.833 176.600 -0.006 0.000 0.975 366 E CA 0.962 57.361 56.400 -0.002 0.000 0.813 366 E CB -0.849 28.851 29.700 -0.001 0.000 0.768 366 E HN 0.521 nan 8.360 nan 0.000 0.457 367 G N 2.215 111.016 108.800 0.001 0.000 2.476 367 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.218 367 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.218 367 G C 1.640 176.537 174.900 -0.005 0.000 1.164 367 G CA 1.065 46.163 45.100 -0.004 0.000 0.768 367 G HN 0.230 nan 8.290 nan 0.000 0.560 368 K N -0.224 120.177 120.400 0.002 0.000 2.057 368 K HA 0.107 4.425 4.320 -0.003 0.000 0.206 368 K C 2.442 179.030 176.600 -0.020 0.000 1.050 368 K CA 0.803 57.089 56.287 -0.003 0.000 0.935 368 K CB -0.200 32.298 32.500 -0.004 0.000 0.715 368 K HN 0.309 nan 8.250 nan 0.000 0.439 369 I N 1.026 121.574 120.570 -0.037 0.000 2.315 369 I HA -0.243 3.925 4.170 -0.003 0.000 0.248 369 I C 2.417 178.513 176.117 -0.035 0.000 1.117 369 I CA 0.920 62.191 61.300 -0.049 0.000 1.404 369 I CB -0.033 37.933 38.000 -0.058 0.000 1.071 369 I HN 0.085 nan 8.210 nan 0.000 0.419 370 K N 1.002 121.389 120.400 -0.022 0.000 2.057 370 K HA -0.059 4.259 4.320 -0.003 0.000 0.206 370 K C 2.160 178.763 176.600 0.006 0.000 1.050 370 K CA 1.468 57.748 56.287 -0.012 0.000 0.935 370 K CB -0.340 32.152 32.500 -0.013 0.000 0.715 370 K HN 0.274 nan 8.250 nan 0.000 0.439 371 A N 1.071 123.891 122.820 -0.000 0.000 1.940 371 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 371 A C 2.278 179.891 177.584 0.047 0.000 1.176 371 A CA 1.352 53.400 52.037 0.018 0.000 0.631 371 A CB -0.506 18.503 19.000 0.015 0.000 0.814 371 A HN 0.250 nan 8.150 nan 0.000 0.446 372 I N -0.531 120.034 120.570 -0.008 0.000 2.163 372 I HA -0.254 3.914 4.170 -0.003 0.000 0.240 372 I C 2.497 178.551 176.117 -0.105 0.000 1.081 372 I CA 1.823 63.042 61.300 -0.134 0.000 1.353 372 I CB -0.249 37.662 38.000 -0.148 0.000 1.054 372 I HN 0.391 nan 8.210 nan 0.000 0.407 373 K N 0.552 120.914 120.400 -0.063 0.000 2.044 373 K HA -0.304 4.015 4.320 -0.003 0.000 0.210 373 K C 2.410 178.966 176.600 -0.075 0.000 1.049 373 K CA 2.006 58.248 56.287 -0.074 0.000 0.927 373 K CB -0.424 32.042 32.500 -0.057 0.000 0.713 373 K HN 0.243 nan 8.250 nan 0.000 0.443 374 Y N 0.728 120.933 120.300 -0.159 0.000 2.181 374 Y HA -0.190 4.358 4.550 -0.003 0.000 0.288 374 Y C 2.085 177.890 175.900 -0.159 0.000 1.146 374 Y CA 1.636 59.590 58.100 -0.244 0.000 1.164 374 Y CB -0.448 37.867 38.460 -0.241 0.000 0.982 374 Y HN 0.226 nan 8.280 nan 0.000 0.515 375 A N 0.464 123.366 122.820 0.137 0.000 1.877 375 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 375 A C 2.389 180.008 177.584 0.059 0.000 1.186 375 A CA 1.797 53.931 52.037 0.162 0.000 0.620 375 A CB -0.828 18.286 19.000 0.190 0.000 0.822 375 A HN 0.523 nan 8.150 nan 0.000 0.443 376 R N -0.130 120.330 120.500 -0.065 0.000 2.070 376 R HA -0.167 4.171 4.340 -0.003 0.000 0.233 376 R C 2.042 178.246 176.300 -0.160 0.000 1.137 376 R CA 1.917 57.874 56.100 -0.238 0.000 0.945 376 R CB -0.307 29.728 30.300 -0.442 0.000 0.845 376 R HN 0.678 nan 8.270 nan 0.000 0.430 377 E N -0.992 119.124 120.200 -0.140 0.000 2.106 377 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 377 E C 1.374 177.989 176.600 0.025 0.000 0.984 377 E CA 0.992 57.349 56.400 -0.072 0.000 0.806 377 E CB 0.001 29.666 29.700 -0.060 0.000 0.750 377 E HN 0.637 nan 8.360 nan 0.000 0.458 378 H N -0.063 118.823 119.070 -0.307 0.000 2.529 378 H HA 0.146 4.700 4.556 -0.003 0.000 0.277 378 H C 0.235 175.489 175.328 -0.122 0.000 1.004 378 H CA -0.323 55.554 56.048 -0.285 0.000 1.167 378 H CB 0.109 29.540 29.762 -0.551 0.000 1.445 378 H HN 0.205 nan 8.280 nan 0.000 0.554 379 N N 1.163 119.886 118.700 0.038 0.000 2.741 379 N HA -0.166 4.572 4.740 -0.003 0.000 0.250 379 N C -0.542 175.044 175.510 0.127 0.000 1.115 379 N CA -0.331 52.758 53.050 0.065 0.000 0.724 379 N CB -0.534 37.970 38.487 0.028 0.000 1.090 379 N HN 0.215 nan 8.380 nan 0.000 0.558 380 I N 1.608 122.281 120.570 0.171 0.000 2.452 380 I HA 0.181 4.349 4.170 -0.003 0.000 0.287 380 I C -1.814 174.483 176.117 0.299 0.000 1.079 380 I CA -1.375 60.054 61.300 0.215 0.000 1.387 380 I CB 0.229 38.389 38.000 0.266 0.000 1.404 380 I HN -0.011 nan 8.210 nan 0.000 0.522 381 P HA 0.057 nan 4.420 nan 0.000 0.264 381 P C -0.833 176.824 177.300 0.596 0.000 1.193 381 P CA 0.372 63.690 63.100 0.363 0.000 0.763 381 P CB 0.219 31.934 31.700 0.024 0.000 0.810 382 F N 4.711 125.004 119.950 0.571 0.000 2.591 382 F HA 0.619 5.144 4.527 -0.003 0.000 0.309 382 F C -2.185 173.675 175.800 0.100 0.000 1.098 382 F CA -1.292 56.907 58.000 0.333 0.000 0.937 382 F CB 1.440 40.526 39.000 0.143 0.000 1.250 382 F HN 0.097 nan 8.300 nan 0.000 0.447 383 L N 5.310 125.776 121.223 -1.261 0.000 2.376 383 L HA 0.831 5.169 4.340 -0.003 0.000 0.275 383 L C -0.711 175.228 176.870 -1.552 0.000 0.987 383 L CA -0.454 53.613 54.840 -1.288 0.000 0.828 383 L CB 1.520 42.705 42.059 -1.457 0.000 1.249 383 L HN 0.783 nan 8.230 nan 0.000 0.409 384 G N 6.262 114.356 108.800 -1.176 0.000 2.368 384 G HA2 0.620 4.578 3.960 -0.003 0.000 0.320 384 G HA3 0.620 4.578 3.960 -0.003 0.000 0.320 384 G C -0.978 173.708 174.900 -0.358 0.000 1.158 384 G CA -0.375 44.333 45.100 -0.655 0.000 0.912 384 G HN 0.443 nan 8.290 nan 0.000 0.456 385 I N 2.294 122.696 120.570 -0.281 0.000 2.418 385 I HA 0.285 4.453 4.170 -0.003 0.000 0.287 385 I C 1.076 177.119 176.117 -0.124 0.000 1.008 385 I CA -0.305 60.838 61.300 -0.261 0.000 1.104 385 I CB 0.298 38.117 38.000 -0.300 0.000 1.264 385 I HN 0.823 nan 8.210 nan 0.000 0.438 386 C N 6.421 125.631 119.300 -0.151 0.000 1.976 386 C HA -0.367 4.091 4.460 -0.003 0.000 0.111 386 C C 2.173 177.338 174.990 0.292 0.000 0.830 386 C CA 1.474 60.506 59.018 0.023 0.000 0.873 386 C CB -1.861 25.947 27.740 0.113 0.000 3.215 386 C HN 0.825 nan 8.230 nan 0.000 1.057 387 F N 2.700 122.846 119.950 0.327 0.000 2.250 387 F HA 0.122 4.647 4.527 -0.003 0.000 0.301 387 F C 2.017 177.918 175.800 0.168 0.000 1.077 387 F CA 2.831 61.002 58.000 0.285 0.000 1.348 387 F CB -0.957 38.372 39.000 0.549 0.000 1.040 387 F HN 0.638 nan 8.300 nan 0.000 0.509 388 G N -0.497 108.366 108.800 0.105 0.000 2.404 388 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.215 388 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.215 388 G C 1.739 176.637 174.900 -0.003 0.000 1.174 388 G CA 0.723 45.809 45.100 -0.023 0.000 0.780 388 G HN 0.486 nan 8.290 nan 0.000 0.537 389 F N 1.309 121.188 119.950 -0.118 0.000 2.126 389 F HA -0.117 4.408 4.527 -0.003 0.000 0.299 389 F C 2.811 178.562 175.800 -0.083 0.000 1.096 389 F CA 2.032 59.969 58.000 -0.106 0.000 1.255 389 F CB -0.068 38.846 39.000 -0.143 0.000 0.997 389 F HN 0.193 nan 8.300 nan 0.000 0.479 390 Q N 0.593 120.453 119.800 0.101 0.000 2.119 390 Q HA -0.116 4.222 4.340 -0.003 0.000 0.201 390 Q C 2.182 178.031 176.000 -0.251 0.000 0.972 390 Q CA 1.769 57.540 55.803 -0.053 0.000 0.847 390 Q CB -0.208 28.584 28.738 0.090 0.000 0.903 390 Q HN 0.517 nan 8.270 nan 0.000 0.433 391 L N -0.141 120.880 121.223 -0.338 0.000 2.376 391 L HA -0.082 4.256 4.340 -0.003 0.000 0.219 391 L C 2.148 178.912 176.870 -0.176 0.000 1.133 391 L CA 0.338 54.993 54.840 -0.308 0.000 0.816 391 L CB -0.131 41.695 42.059 -0.389 0.000 0.933 391 L HN 0.137 nan 8.230 nan 0.000 0.449 392 S N 0.366 115.967 115.700 -0.165 0.000 2.355 392 S HA -0.140 4.328 4.470 -0.003 0.000 0.222 392 S C 1.943 176.483 174.600 -0.101 0.000 1.031 392 S CA 1.107 59.255 58.200 -0.086 0.000 0.993 392 S CB -0.182 62.972 63.200 -0.077 0.000 0.859 392 S HN 0.171 nan 8.310 nan 0.000 0.453 393 I N 1.520 121.937 120.570 -0.254 0.000 2.151 393 I HA -0.168 4.000 4.170 -0.003 0.000 0.243 393 I C 2.231 178.310 176.117 -0.063 0.000 1.080 393 I CA 1.054 62.252 61.300 -0.171 0.000 1.339 393 I CB -0.647 37.214 38.000 -0.232 0.000 1.039 393 I HN 0.099 nan 8.210 nan 0.000 0.409 394 V N 0.129 119.981 119.914 -0.104 0.000 2.358 394 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 394 V C 2.544 178.603 176.094 -0.058 0.000 1.047 394 V CA 1.937 64.184 62.300 -0.088 0.000 1.035 394 V CB -0.664 31.090 31.823 -0.115 0.000 0.658 394 V HN 0.466 nan 8.190 nan 0.000 0.452 395 E N -0.063 120.108 120.200 -0.048 0.000 2.047 395 E HA -0.232 4.116 4.350 -0.003 0.000 0.191 395 E C 2.126 178.715 176.600 -0.018 0.000 0.987 395 E CA 1.505 57.881 56.400 -0.040 0.000 0.799 395 E CB -0.269 29.407 29.700 -0.042 0.000 0.752 395 E HN 0.543 nan 8.360 nan 0.000 0.449 396 F N 1.118 121.000 119.950 -0.113 0.000 2.171 396 F HA -0.123 4.402 4.527 -0.003 0.000 0.300 396 F C 2.193 177.940 175.800 -0.089 0.000 1.090 396 F CA 1.633 59.565 58.000 -0.114 0.000 1.293 396 F CB -0.287 38.649 39.000 -0.107 0.000 1.013 396 F HN 0.082 nan 8.300 nan 0.000 0.486 397 A N 1.087 123.924 122.820 0.029 0.000 1.897 397 A HA -0.152 4.166 4.320 -0.003 0.000 0.215 397 A C 2.246 179.768 177.584 -0.103 0.000 1.181 397 A CA 1.517 53.535 52.037 -0.031 0.000 0.620 397 A CB -0.697 18.305 19.000 0.004 0.000 0.821 397 A HN 0.558 nan 8.150 nan 0.000 0.443 398 R N -1.181 119.260 120.500 -0.099 0.000 2.200 398 R HA 0.025 4.363 4.340 -0.003 0.000 0.208 398 R C 0.561 176.786 176.300 -0.125 0.000 1.033 398 R CA 1.465 57.509 56.100 -0.094 0.000 1.000 398 R CB -0.214 30.044 30.300 -0.070 0.000 0.906 398 R HN 0.284 nan 8.270 nan 0.000 0.462 399 D N 0.453 120.748 120.400 -0.176 0.000 2.566 399 D HA 0.034 4.672 4.640 -0.003 0.000 0.253 399 D C 2.057 178.191 176.300 -0.276 0.000 0.992 399 D CA 0.726 54.610 54.000 -0.194 0.000 0.940 399 D CB 0.018 40.716 40.800 -0.171 0.000 1.095 399 D HN 0.038 nan 8.370 nan 0.000 0.480 400 V N 0.972 120.602 119.914 -0.474 0.000 2.331 400 V HA -0.075 4.043 4.120 -0.003 0.000 0.242 400 V C 2.499 178.315 176.094 -0.463 0.000 1.034 400 V CA 0.841 62.783 62.300 -0.597 0.000 1.027 400 V CB -0.321 30.776 31.823 -1.211 0.000 0.667 400 V HN 0.042 nan 8.190 nan 0.000 0.457 401 L N 0.650 121.585 121.223 -0.480 0.000 2.046 401 L HA 0.102 4.440 4.340 -0.003 0.000 0.208 401 L C 1.746 178.534 176.870 -0.137 0.000 1.077 401 L CA 2.160 56.866 54.840 -0.223 0.000 0.747 401 L CB -0.465 41.535 42.059 -0.099 0.000 0.896 401 L HN 0.587 nan 8.230 nan 0.000 0.432 402 G N -1.615 107.103 108.800 -0.138 0.000 2.148 402 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.203 402 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.203 402 G C -0.145 174.726 174.900 -0.049 0.000 0.993 402 G CA -0.030 45.017 45.100 -0.089 0.000 0.661 402 G HN 0.127 nan 8.290 nan 0.000 0.518 403 L N 2.727 123.929 121.223 -0.036 0.000 2.404 403 L HA 0.393 4.731 4.340 -0.003 0.000 0.277 403 L C 1.939 178.794 176.870 -0.025 0.000 1.184 403 L CA 0.726 55.562 54.840 -0.006 0.000 1.013 403 L CB 0.753 42.830 42.059 0.031 0.000 1.318 403 L HN 0.352 nan 8.230 nan 0.000 0.435 404 S N 0.383 116.068 115.700 -0.025 0.000 2.440 404 S HA -0.202 4.266 4.470 -0.003 0.000 0.240 404 S C 1.217 175.803 174.600 -0.024 0.000 1.014 404 S CA 1.261 59.444 58.200 -0.028 0.000 0.980 404 S CB -0.215 62.971 63.200 -0.022 0.000 0.775 404 S HN 0.707 nan 8.310 nan 0.000 0.499 405 E N 1.047 121.238 120.200 -0.015 0.000 2.481 405 E HA 0.411 4.759 4.350 -0.003 0.000 0.198 405 E C 0.476 177.059 176.600 -0.029 0.000 1.027 405 E CA 0.003 56.395 56.400 -0.014 0.000 0.900 405 E CB 0.456 30.157 29.700 0.001 0.000 0.993 405 E HN 0.648 nan 8.360 nan 0.000 0.482 406 A N 1.953 124.745 122.820 -0.048 0.000 2.531 406 A HA 0.129 4.447 4.320 -0.003 0.000 0.236 406 A C 0.269 177.805 177.584 -0.081 0.000 1.062 406 A CA 0.369 52.351 52.037 -0.091 0.000 0.760 406 A CB 0.230 19.166 19.000 -0.107 0.000 0.995 406 A HN 0.161 nan 8.150 nan 0.000 0.501 407 N N -0.577 118.066 118.700 -0.095 0.000 3.227 407 N HA 0.274 5.012 4.740 -0.003 0.000 0.241 407 N C -1.092 174.380 175.510 -0.064 0.000 1.480 407 N CA -0.110 52.900 53.050 -0.067 0.000 0.886 407 N CB 1.636 40.101 38.487 -0.036 0.000 1.406 407 N HN 0.621 nan 8.380 nan 0.000 0.514 408 S N -0.938 114.736 115.700 -0.045 0.000 2.584 408 S HA 0.246 4.714 4.470 -0.003 0.000 0.273 408 S C 1.400 175.983 174.600 -0.027 0.000 1.311 408 S CA 0.328 58.504 58.200 -0.040 0.000 1.034 408 S CB 0.267 63.423 63.200 -0.074 0.000 0.939 408 S HN 0.563 nan 8.310 nan 0.000 0.513 409 T N 1.091 115.664 114.554 0.032 0.000 3.035 409 T HA -0.037 4.311 4.350 -0.003 0.000 0.268 409 T C 1.403 176.130 174.700 0.045 0.000 1.109 409 T CA 1.174 63.324 62.100 0.083 0.000 1.119 409 T CB -0.330 68.645 68.868 0.178 0.000 0.900 409 T HN 0.777 nan 8.240 nan 0.000 0.503 410 E N 0.733 120.816 120.200 -0.196 0.000 2.153 410 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 410 E C 1.869 178.398 176.600 -0.118 0.000 0.988 410 E CA 1.075 57.270 56.400 -0.343 0.000 0.811 410 E CB -0.171 28.880 29.700 -1.083 0.000 0.746 410 E HN 0.662 nan 8.360 nan 0.000 0.466 411 I N -0.019 120.511 120.570 -0.068 0.000 2.556 411 I HA -0.045 4.123 4.170 -0.003 0.000 0.251 411 I C 0.859 176.982 176.117 0.011 0.000 1.105 411 I CA 0.264 61.564 61.300 -0.001 0.000 1.436 411 I CB 0.197 38.224 38.000 0.044 0.000 1.139 411 I HN -0.006 nan 8.210 nan 0.000 0.438 412 N N 0.962 119.668 118.700 0.010 0.000 2.576 412 N HA 0.234 4.972 4.740 -0.003 0.000 0.269 412 N C -2.339 173.188 175.510 0.028 0.000 1.058 412 N CA -2.096 50.966 53.050 0.019 0.000 0.860 412 N CB 1.602 40.097 38.487 0.014 0.000 1.249 412 N HN -0.224 nan 8.380 nan 0.000 0.525 413 P HA 0.041 nan 4.420 nan 0.000 0.231 413 P C 0.009 177.337 177.300 0.047 0.000 1.158 413 P CA 0.806 63.940 63.100 0.057 0.000 0.763 413 P CB 0.309 32.045 31.700 0.060 0.000 0.805 414 N N -2.079 116.642 118.700 0.035 0.000 2.205 414 N HA 0.019 4.757 4.740 -0.003 0.000 0.201 414 N C 0.242 175.769 175.510 0.027 0.000 1.128 414 N CA 0.378 53.447 53.050 0.031 0.000 0.867 414 N CB -0.473 38.029 38.487 0.026 0.000 0.996 414 N HN 0.172 nan 8.380 nan 0.000 0.503 415 T N -0.623 113.944 114.554 0.022 0.000 2.908 415 T HA -0.026 4.322 4.350 -0.003 0.000 0.325 415 T C 1.331 176.046 174.700 0.025 0.000 1.092 415 T CA -0.086 62.022 62.100 0.014 0.000 1.125 415 T CB 1.551 70.416 68.868 -0.004 0.000 1.016 415 T HN 0.051 nan 8.240 nan 0.000 0.550 416 K N 0.389 120.805 120.400 0.027 0.000 2.211 416 K HA -0.079 4.239 4.320 -0.003 0.000 0.203 416 K C -0.072 176.574 176.600 0.077 0.000 1.050 416 K CA 1.031 57.346 56.287 0.047 0.000 0.945 416 K CB 0.184 32.709 32.500 0.042 0.000 0.732 416 K HN 0.656 nan 8.250 nan 0.000 0.451 417 D N 1.617 122.039 120.400 0.037 0.000 2.404 417 D HA 0.148 4.786 4.640 -0.003 0.000 0.267 417 D C -2.593 173.602 176.300 -0.175 0.000 1.194 417 D CA -1.556 52.444 54.000 -0.001 0.000 0.910 417 D CB 1.705 42.502 40.800 -0.007 0.000 1.090 417 D HN 0.005 nan 8.370 nan 0.000 0.511 418 P HA -0.005 nan 4.420 nan 0.000 0.252 418 P C 1.139 178.302 177.300 -0.229 0.000 1.694 418 P CA -0.064 62.985 63.100 -0.085 0.000 1.163 418 P CB 0.553 32.272 31.700 0.032 0.000 1.934 419 V N 2.905 122.593 119.914 -0.376 0.000 2.667 419 V HA -0.037 4.081 4.120 -0.003 0.000 0.252 419 V C 0.940 176.950 176.094 -0.140 0.000 1.065 419 V CA 1.339 63.362 62.300 -0.462 0.000 1.083 419 V CB -0.056 31.506 31.823 -0.435 0.000 0.692 419 V HN 0.218 nan 8.190 nan 0.000 0.468 420 I N -0.134 120.404 120.570 -0.053 0.000 2.474 420 I HA 0.530 4.698 4.170 -0.003 0.000 0.294 420 I C -0.120 176.082 176.117 0.143 0.000 1.005 420 I CA 0.242 61.584 61.300 0.070 0.000 1.113 420 I CB 1.266 39.310 38.000 0.073 0.000 1.289 420 I HN 0.097 nan 8.210 nan 0.000 0.436 421 T N 5.426 120.117 114.554 0.229 0.000 2.769 421 T HA 0.553 4.901 4.350 -0.003 0.000 0.306 421 T C -1.150 173.647 174.700 0.162 0.000 1.400 421 T CA -0.492 61.762 62.100 0.257 0.000 1.007 421 T CB 1.201 70.151 68.868 0.137 0.000 1.392 421 T HN 0.252 nan 8.240 nan 0.000 0.500 422 L N 2.321 123.544 121.223 -0.000 0.000 2.426 422 L HA 0.555 4.893 4.340 -0.003 0.000 0.271 422 L C -0.245 176.590 176.870 -0.060 0.000 1.169 422 L CA 0.044 54.774 54.840 -0.183 0.000 0.836 422 L CB 0.365 42.275 42.059 -0.248 0.000 1.112 422 L HN 0.449 nan 8.230 nan 0.000 0.465 423 L N 1.394 122.575 121.223 -0.071 0.000 2.354 423 L HA 0.521 4.859 4.340 -0.003 0.000 0.264 423 L C -0.890 175.953 176.870 -0.045 0.000 1.008 423 L CA -1.111 53.710 54.840 -0.031 0.000 0.819 423 L CB 2.146 44.202 42.059 -0.005 0.000 1.339 423 L HN 0.605 nan 8.230 nan 0.000 0.420 424 D N -1.058 119.327 120.400 -0.026 0.000 2.387 424 D HA 0.113 4.751 4.640 -0.003 0.000 0.255 424 D C 0.581 176.868 176.300 -0.022 0.000 1.081 424 D CA -0.649 53.335 54.000 -0.027 0.000 0.994 424 D CB 0.926 41.715 40.800 -0.018 0.000 1.127 424 D HN 0.544 nan 8.370 nan 0.000 0.513 425 E N -0.542 119.645 120.200 -0.023 0.000 2.393 425 E HA -0.216 4.132 4.350 -0.003 0.000 0.201 425 E C -0.391 176.202 176.600 -0.012 0.000 1.025 425 E CA 1.448 57.836 56.400 -0.020 0.000 0.856 425 E CB -0.208 29.481 29.700 -0.019 0.000 0.771 425 E HN 0.562 nan 8.360 nan 0.000 0.526 426 Q N -3.053 116.743 119.800 -0.007 0.000 3.943 426 Q HA 0.166 4.504 4.340 -0.003 0.000 0.143 426 Q C -0.346 175.655 176.000 0.002 0.000 0.840 426 Q CA -0.305 55.497 55.803 -0.001 0.000 1.000 426 Q CB -0.268 28.469 28.738 -0.002 0.000 1.524 426 Q HN 0.025 nan 8.270 nan 0.000 0.534 427 K N 1.162 121.565 120.400 0.006 0.000 3.035 427 K HA 0.205 4.523 4.320 -0.003 0.000 0.186 427 K C 0.806 177.415 176.600 0.015 0.000 1.903 427 K CA 1.667 57.959 56.287 0.009 0.000 1.445 427 K CB -0.230 32.274 32.500 0.007 0.000 2.187 427 K HN 0.371 nan 8.250 nan 0.000 0.619 428 N N -0.056 118.656 118.700 0.020 0.000 2.113 428 N HA 0.382 5.120 4.740 -0.003 0.000 0.223 428 N C 0.260 175.781 175.510 0.019 0.000 1.310 428 N CA 0.427 53.487 53.050 0.017 0.000 0.896 428 N CB 0.431 38.931 38.487 0.020 0.000 1.097 428 N HN 0.250 nan 8.380 nan 0.000 0.507 429 V N 0.742 120.673 119.914 0.029 0.000 2.572 429 V HA 0.764 4.882 4.120 -0.003 0.000 0.291 429 V C 0.639 176.747 176.094 0.023 0.000 1.039 429 V CA 0.885 63.206 62.300 0.035 0.000 1.055 429 V CB 0.184 32.038 31.823 0.053 0.000 0.969 429 V HN 0.890 nan 8.190 nan 0.000 0.482 430 T N 3.018 117.582 114.554 0.016 0.000 3.047 430 T HA 0.548 4.896 4.350 -0.003 0.000 0.340 430 T C 0.055 174.757 174.700 0.004 0.000 1.421 430 T CA -0.451 61.653 62.100 0.007 0.000 1.090 430 T CB 1.085 69.949 68.868 -0.007 0.000 1.292 430 T HN 0.576 nan 8.240 nan 0.000 0.480 431 Q N 2.324 122.131 119.800 0.012 0.000 2.222 431 Q HA 0.166 4.504 4.340 -0.003 0.000 0.206 431 Q C 1.743 177.742 176.000 -0.000 0.000 0.877 431 Q CA -0.007 55.805 55.803 0.015 0.000 0.958 431 Q CB -0.099 28.658 28.738 0.032 0.000 1.075 431 Q HN 0.853 nan 8.270 nan 0.000 0.483 432 L N -1.823 119.392 121.223 -0.013 0.000 1.855 432 L HA 0.080 4.418 4.340 -0.003 0.000 0.232 432 L C 1.329 178.179 176.870 -0.034 0.000 1.090 432 L CA 2.268 57.096 54.840 -0.019 0.000 0.843 432 L CB -1.053 40.993 42.059 -0.021 0.000 0.895 432 L HN 0.013 nan 8.230 nan 0.000 0.431 433 G N -2.347 106.419 108.800 -0.057 0.000 5.070 433 G HA2 0.494 4.452 3.960 -0.003 0.000 0.249 433 G HA3 0.494 4.452 3.960 -0.003 0.000 0.249 433 G C 0.551 175.381 174.900 -0.116 0.000 0.931 433 G CA 0.216 45.270 45.100 -0.077 0.000 0.753 433 G HN 0.991 nan 8.290 nan 0.000 0.320 434 G N 0.347 109.071 108.800 -0.128 0.000 2.707 434 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.279 434 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.279 434 G C -0.099 174.729 174.900 -0.121 0.000 1.345 434 G CA 0.197 45.207 45.100 -0.149 0.000 0.912 434 G HN 0.964 nan 8.290 nan 0.000 0.563 435 T N 0.743 115.219 114.554 -0.130 0.000 2.842 435 T HA 0.473 4.821 4.350 -0.003 0.000 0.308 435 T C 0.436 175.042 174.700 -0.156 0.000 1.041 435 T CA -0.064 61.967 62.100 -0.116 0.000 0.964 435 T CB 1.326 70.138 68.868 -0.093 0.000 0.972 435 T HN 0.761 nan 8.240 nan 0.000 0.460 436 M N 4.988 124.509 119.600 -0.131 0.000 2.268 436 M HA 0.173 4.651 4.480 -0.003 0.000 0.349 436 M C 0.016 176.235 176.300 -0.135 0.000 1.485 436 M CA 0.221 55.441 55.300 -0.132 0.000 1.094 436 M CB 0.075 32.636 32.600 -0.065 0.000 1.843 436 M HN 0.354 nan 8.290 nan 0.000 0.460 437 R N 6.214 126.587 120.500 -0.212 0.000 2.407 437 R HA 0.715 5.053 4.340 -0.003 0.000 0.303 437 R C -1.246 175.083 176.300 0.047 0.000 0.981 437 R CA -0.693 55.331 56.100 -0.127 0.000 0.905 437 R CB 0.881 31.050 30.300 -0.219 0.000 1.099 437 R HN 0.763 nan 8.270 nan 0.000 0.459 438 L N 1.201 122.466 121.223 0.070 0.000 2.493 438 L HA 0.463 4.801 4.340 -0.003 0.000 0.265 438 L C 0.201 177.135 176.870 0.107 0.000 0.954 438 L CA -0.378 54.523 54.840 0.102 0.000 0.844 438 L CB 2.279 44.362 42.059 0.040 0.000 1.302 438 L HN 0.982 nan 8.230 nan 0.000 0.405 439 G N 2.120 111.004 108.800 0.141 0.000 2.725 439 G HA2 0.018 3.976 3.960 -0.003 0.000 0.220 439 G HA3 0.018 3.976 3.960 -0.003 0.000 0.220 439 G C -0.100 174.924 174.900 0.207 0.000 1.357 439 G CA -0.357 44.818 45.100 0.126 0.000 0.866 439 G HN 1.104 nan 8.290 nan 0.000 0.548 440 A N 0.351 123.267 122.820 0.160 0.000 2.561 440 A HA 0.488 4.806 4.320 -0.003 0.000 0.251 440 A C 0.706 178.429 177.584 0.231 0.000 1.062 440 A CA 1.316 53.474 52.037 0.202 0.000 0.761 440 A CB -0.002 19.053 19.000 0.091 0.000 0.986 440 A HN 0.821 nan 8.150 nan 0.000 0.510 441 Q N 0.867 120.863 119.800 0.327 0.000 2.495 441 Q HA 0.407 4.745 4.340 -0.003 0.000 0.287 441 Q C -0.789 175.357 176.000 0.243 0.000 1.078 441 Q CA -0.931 54.985 55.803 0.189 0.000 0.793 441 Q CB 2.294 30.911 28.738 -0.201 0.000 1.459 441 Q HN 0.791 nan 8.270 nan 0.000 0.422 442 K N 1.281 121.692 120.400 0.019 0.000 2.205 442 K HA 0.515 4.833 4.320 -0.003 0.000 0.279 442 K C -0.987 175.444 176.600 -0.282 0.000 1.027 442 K CA -0.122 55.913 56.287 -0.420 0.000 0.932 442 K CB 0.496 32.782 32.500 -0.357 0.000 1.032 442 K HN 0.493 nan 8.250 nan 0.000 0.466 443 I N 5.967 126.316 120.570 -0.368 0.000 2.447 443 I HA 0.274 4.442 4.170 -0.003 0.000 0.287 443 I C -0.494 175.471 176.117 -0.253 0.000 1.023 443 I CA -0.718 60.443 61.300 -0.232 0.000 1.083 443 I CB 1.736 39.624 38.000 -0.186 0.000 1.245 443 I HN 0.540 nan 8.210 nan 0.000 0.434 444 I N 7.123 127.598 120.570 -0.158 0.000 2.291 444 I HA 0.231 4.399 4.170 -0.003 0.000 0.292 444 I C -0.070 176.013 176.117 -0.057 0.000 1.064 444 I CA -0.338 60.896 61.300 -0.110 0.000 1.269 444 I CB 0.293 38.255 38.000 -0.064 0.000 1.418 444 I HN 0.322 nan 8.210 nan 0.000 0.485 445 L N 6.660 127.852 121.223 -0.053 0.000 2.380 445 L HA 0.248 4.586 4.340 -0.003 0.000 0.273 445 L C 0.608 177.596 176.870 0.196 0.000 1.138 445 L CA -0.317 54.553 54.840 0.052 0.000 0.832 445 L CB 0.473 42.533 42.059 0.002 0.000 1.124 445 L HN 0.563 nan 8.230 nan 0.000 0.454 446 K N 3.866 124.359 120.400 0.155 0.000 2.322 446 K HA 0.096 4.414 4.320 -0.003 0.000 0.283 446 K C 0.039 176.690 176.600 0.085 0.000 1.042 446 K CA -0.688 55.660 56.287 0.102 0.000 0.958 446 K CB 0.746 33.271 32.500 0.043 0.000 0.984 446 K HN 0.509 nan 8.250 nan 0.000 0.473 447 E N 3.197 123.300 120.200 -0.161 0.000 2.404 447 E HA 0.087 4.435 4.350 -0.003 0.000 0.261 447 E C 0.769 177.212 176.600 -0.262 0.000 1.074 447 E CA 0.524 56.576 56.400 -0.581 0.000 0.917 447 E CB 0.599 29.913 29.700 -0.642 0.000 0.965 447 E HN 0.884 nan 8.360 nan 0.000 0.433 448 G N 1.834 110.485 108.800 -0.248 0.000 2.268 448 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.240 448 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.240 448 G C 0.531 175.421 174.900 -0.015 0.000 1.010 448 G CA 0.650 45.692 45.100 -0.097 0.000 0.618 448 G HN 1.066 nan 8.290 nan 0.000 0.516 449 T N -1.029 113.540 114.554 0.025 0.000 2.788 449 T HA 0.681 5.029 4.350 -0.003 0.000 0.280 449 T C 1.807 176.559 174.700 0.085 0.000 0.984 449 T CA -0.052 62.078 62.100 0.050 0.000 0.972 449 T CB 1.177 70.081 68.868 0.061 0.000 1.039 449 T HN 0.324 nan 8.240 nan 0.000 0.530 450 I N 1.012 121.610 120.570 0.046 0.000 2.226 450 I HA -0.115 4.053 4.170 -0.003 0.000 0.245 450 I C 3.043 179.215 176.117 0.091 0.000 1.100 450 I CA 1.567 62.892 61.300 0.042 0.000 1.374 450 I CB -0.913 37.052 38.000 -0.058 0.000 1.057 450 I HN 0.864 nan 8.210 nan 0.000 0.413 451 A N 0.360 123.242 122.820 0.102 0.000 1.883 451 A HA -0.300 4.018 4.320 -0.003 0.000 0.217 451 A C 2.316 180.052 177.584 0.254 0.000 1.186 451 A CA 1.709 53.850 52.037 0.174 0.000 0.624 451 A CB -1.192 17.895 19.000 0.146 0.000 0.822 451 A HN 0.492 nan 8.150 nan 0.000 0.444 452 Y N 0.251 120.617 120.300 0.109 0.000 2.128 452 Y HA -0.293 4.255 4.550 -0.003 0.000 0.284 452 Y C 2.778 178.749 175.900 0.119 0.000 1.154 452 Y CA 2.496 60.659 58.100 0.105 0.000 1.149 452 Y CB -0.175 38.317 38.460 0.054 0.000 0.976 452 Y HN 0.507 nan 8.280 nan 0.000 0.505 453 Q N 0.386 120.371 119.800 0.309 0.000 2.020 453 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 453 Q C 2.236 178.308 176.000 0.120 0.000 0.982 453 Q CA 2.173 58.102 55.803 0.209 0.000 0.838 453 Q CB -0.485 28.347 28.738 0.157 0.000 0.899 453 Q HN 0.649 nan 8.270 nan 0.000 0.423 454 L N -0.449 120.829 121.223 0.092 0.000 2.081 454 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 454 L C 2.138 178.938 176.870 -0.116 0.000 1.080 454 L CA 1.542 56.374 54.840 -0.014 0.000 0.754 454 L CB -0.434 41.593 42.059 -0.055 0.000 0.893 454 L HN 0.288 nan 8.230 nan 0.000 0.433 455 Y N -0.866 119.416 120.300 -0.030 0.000 2.476 455 Y HA 0.150 4.698 4.550 -0.003 0.000 0.283 455 Y C 1.909 177.745 175.900 -0.108 0.000 1.109 455 Y CA 0.549 58.604 58.100 -0.075 0.000 1.246 455 Y CB 0.218 38.602 38.460 -0.126 0.000 1.068 455 Y HN 0.232 nan 8.280 nan 0.000 0.552 456 G N 1.233 110.039 108.800 0.010 0.000 2.160 456 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.251 456 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.251 456 G C -0.096 174.721 174.900 -0.139 0.000 1.008 456 G CA 0.737 45.829 45.100 -0.015 0.000 0.724 456 G HN 0.496 nan 8.290 nan 0.000 0.514 457 K N -2.577 117.560 120.400 -0.438 0.000 2.625 457 K HA 0.661 4.979 4.320 -0.003 0.000 0.284 457 K C 0.494 176.637 176.600 -0.762 0.000 0.984 457 K CA -0.581 55.420 56.287 -0.476 0.000 0.865 457 K CB 0.855 33.262 32.500 -0.155 0.000 1.468 457 K HN 0.001 nan 8.250 nan 0.000 0.407 458 K N 0.367 120.529 120.400 -0.398 0.000 2.057 458 K HA 0.015 4.333 4.320 -0.003 0.000 0.206 458 K C -0.095 176.405 176.600 -0.167 0.000 1.050 458 K CA 1.366 57.582 56.287 -0.118 0.000 0.935 458 K CB 0.197 32.790 32.500 0.155 0.000 0.715 458 K HN 0.415 nan 8.250 nan 0.000 0.439 459 V N 2.167 121.978 119.914 -0.171 0.000 2.448 459 V HA 0.463 4.581 4.120 -0.003 0.000 0.295 459 V C -0.486 175.444 176.094 -0.273 0.000 1.025 459 V CA -0.596 61.569 62.300 -0.224 0.000 0.859 459 V CB 1.313 33.041 31.823 -0.158 0.000 0.988 459 V HN 0.162 nan 8.190 nan 0.000 0.431 460 V N 2.371 122.022 119.914 -0.437 0.000 3.112 460 V HA 0.772 4.890 4.120 -0.003 0.000 0.310 460 V C -1.984 173.791 176.094 -0.530 0.000 1.364 460 V CA -0.946 61.134 62.300 -0.366 0.000 1.058 460 V CB 2.401 33.885 31.823 -0.565 0.000 1.079 460 V HN 0.619 nan 8.190 nan 0.000 0.463 461 Y N -0.684 119.562 120.300 -0.091 0.000 2.470 461 Y HA 0.855 5.403 4.550 -0.003 0.000 0.341 461 Y C -0.212 175.717 175.900 0.048 0.000 1.021 461 Y CA -0.541 57.560 58.100 0.001 0.000 1.025 461 Y CB 2.276 40.754 38.460 0.031 0.000 1.266 461 Y HN 0.693 nan 8.280 nan 0.000 0.448 462 E N 1.624 121.963 120.200 0.233 0.000 2.369 462 E HA 0.473 4.821 4.350 -0.003 0.000 0.270 462 E C -1.003 175.726 176.600 0.216 0.000 0.909 462 E CA -1.193 55.307 56.400 0.167 0.000 0.775 462 E CB 2.186 31.905 29.700 0.032 0.000 1.270 462 E HN 0.594 nan 8.360 nan 0.000 0.445 463 R N 1.120 121.721 120.500 0.167 0.000 2.340 463 R HA 0.342 4.680 4.340 -0.003 0.000 0.300 463 R C -0.348 176.054 176.300 0.170 0.000 1.069 463 R CA -0.297 55.936 56.100 0.222 0.000 0.984 463 R CB 0.340 30.759 30.300 0.198 0.000 1.003 463 R HN 0.357 nan 8.270 nan 0.000 0.459 464 H N 0.981 120.169 119.070 0.196 0.000 2.567 464 H HA 0.451 5.005 4.556 -0.003 0.000 0.345 464 H C 0.070 175.559 175.328 0.268 0.000 1.169 464 H CA -0.655 55.559 56.048 0.277 0.000 1.227 464 H CB 1.297 31.232 29.762 0.289 0.000 1.607 464 H HN 0.167 nan 8.280 nan 0.000 0.534 465 R N 1.957 122.753 120.500 0.493 0.000 2.857 465 R HA 0.113 4.451 4.340 -0.003 0.000 0.216 465 R C -1.734 174.855 176.300 0.482 0.000 1.555 465 R CA -0.364 55.948 56.100 0.353 0.000 1.408 465 R CB -0.235 30.173 30.300 0.180 0.000 1.553 465 R HN 1.096 nan 8.270 nan 0.000 0.708 466 H N -2.256 116.958 119.070 0.240 0.000 3.017 466 H HA 0.496 5.050 4.556 -0.003 0.000 0.346 466 H C 0.276 175.659 175.328 0.092 0.000 1.286 466 H CA -0.957 55.202 56.048 0.186 0.000 1.120 466 H CB 1.325 31.184 29.762 0.162 0.000 1.860 466 H HN 0.151 nan 8.280 nan 0.000 0.542 467 R N -0.129 120.336 120.500 -0.059 0.000 2.507 467 R HA 0.201 4.539 4.340 -0.003 0.000 0.230 467 R C -0.805 175.378 176.300 -0.194 0.000 0.897 467 R CA -0.288 55.684 56.100 -0.214 0.000 1.006 467 R CB 0.240 30.410 30.300 -0.217 0.000 1.341 467 R HN 0.363 nan 8.270 nan 0.000 0.604 468 Y N 3.065 123.369 120.300 0.006 0.000 2.365 468 Y HA 0.251 4.799 4.550 -0.003 0.000 0.340 468 Y C 0.337 176.330 175.900 0.156 0.000 1.016 468 Y CA -0.268 57.863 58.100 0.052 0.000 1.196 468 Y CB 0.887 39.354 38.460 0.013 0.000 1.167 468 Y HN -0.033 nan 8.280 nan 0.000 0.509 469 E N 1.861 122.208 120.200 0.244 0.000 2.232 469 E HA 0.363 4.711 4.350 -0.003 0.000 0.264 469 E C -0.720 176.017 176.600 0.230 0.000 0.973 469 E CA -1.046 55.496 56.400 0.238 0.000 0.849 469 E CB 2.130 31.923 29.700 0.154 0.000 1.198 469 E HN 0.238 nan 8.360 nan 0.000 0.407 470 V N 2.599 122.659 119.914 0.243 0.000 2.585 470 V HA -0.064 4.054 4.120 -0.003 0.000 0.296 470 V C 0.778 176.964 176.094 0.152 0.000 1.035 470 V CA -0.220 62.196 62.300 0.193 0.000 1.084 470 V CB 0.027 31.979 31.823 0.215 0.000 0.953 470 V HN 0.500 nan 8.190 nan 0.000 0.483 471 N N 7.055 125.837 118.700 0.136 0.000 2.452 471 N HA 0.106 4.844 4.740 -0.003 0.000 0.266 471 N C -1.630 173.993 175.510 0.189 0.000 1.209 471 N CA -1.555 51.594 53.050 0.165 0.000 0.929 471 N CB 1.659 40.264 38.487 0.197 0.000 1.063 471 N HN 0.292 nan 8.380 nan 0.000 0.472 472 P HA -0.099 nan 4.420 nan 0.000 0.219 472 P C 1.038 178.402 177.300 0.106 0.000 1.150 472 P CA 1.124 64.291 63.100 0.112 0.000 0.814 472 P CB 0.302 32.047 31.700 0.075 0.000 0.787 473 K N -0.445 120.025 120.400 0.116 0.000 2.152 473 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 473 K C 1.460 178.018 176.600 -0.070 0.000 1.048 473 K CA 1.721 58.016 56.287 0.013 0.000 0.933 473 K CB -1.254 31.238 32.500 -0.013 0.000 0.721 473 K HN 0.166 nan 8.250 nan 0.000 0.447 474 Y N -0.527 119.795 120.300 0.037 0.000 2.500 474 Y HA 0.092 4.640 4.550 -0.003 0.000 0.270 474 Y C 1.869 177.794 175.900 0.041 0.000 1.134 474 Y CA 0.099 58.222 58.100 0.039 0.000 1.293 474 Y CB 0.333 38.819 38.460 0.043 0.000 1.063 474 Y HN -0.163 nan 8.280 nan 0.000 0.534 475 V N 0.313 120.323 119.914 0.160 0.000 2.252 475 V HA -0.346 3.772 4.120 -0.003 0.000 0.249 475 V C 1.687 177.827 176.094 0.078 0.000 1.056 475 V CA 2.381 64.746 62.300 0.109 0.000 1.022 475 V CB -0.389 31.483 31.823 0.081 0.000 0.641 475 V HN 0.344 nan 8.190 nan 0.000 0.445 476 D N -0.003 120.427 120.400 0.050 0.000 2.097 476 D HA -0.112 4.526 4.640 -0.003 0.000 0.197 476 D C 1.974 178.298 176.300 0.040 0.000 0.984 476 D CA 1.724 55.743 54.000 0.032 0.000 0.826 476 D CB -0.377 40.431 40.800 0.012 0.000 0.973 476 D HN 0.649 nan 8.370 nan 0.000 0.460 477 I N -1.634 118.959 120.570 0.038 0.000 2.454 477 I HA -0.153 4.015 4.170 -0.003 0.000 0.254 477 I C 2.011 178.191 176.117 0.106 0.000 1.156 477 I CA 0.932 62.262 61.300 0.050 0.000 1.433 477 I CB -0.398 37.616 38.000 0.024 0.000 1.082 477 I HN -0.070 nan 8.210 nan 0.000 0.432 478 L N 0.942 122.249 121.223 0.140 0.000 2.056 478 L HA -0.106 4.232 4.340 -0.003 0.000 0.207 478 L C 2.817 179.773 176.870 0.144 0.000 1.078 478 L CA 1.391 56.353 54.840 0.203 0.000 0.749 478 L CB -0.597 41.561 42.059 0.164 0.000 0.901 478 L HN 0.274 nan 8.230 nan 0.000 0.433 479 E N 0.097 120.338 120.200 0.067 0.000 2.077 479 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 479 E C 1.635 178.266 176.600 0.052 0.000 0.989 479 E CA 1.329 57.747 56.400 0.030 0.000 0.800 479 E CB -0.202 29.508 29.700 0.017 0.000 0.746 479 E HN 0.506 nan 8.360 nan 0.000 0.452 480 D N 0.737 121.171 120.400 0.058 0.000 2.221 480 D HA -0.117 4.521 4.640 -0.003 0.000 0.204 480 D C 1.535 177.877 176.300 0.070 0.000 0.982 480 D CA 1.016 55.045 54.000 0.048 0.000 0.857 480 D CB -0.106 40.714 40.800 0.034 0.000 0.934 480 D HN 0.141 nan 8.370 nan 0.000 0.475 481 A N -0.518 122.379 122.820 0.128 0.000 2.259 481 A HA 0.437 4.755 4.320 -0.003 0.000 0.208 481 A C 1.781 179.525 177.584 0.266 0.000 1.201 481 A CA 1.054 53.188 52.037 0.163 0.000 0.824 481 A CB -0.038 19.070 19.000 0.179 0.000 0.838 481 A HN 0.265 nan 8.150 nan 0.000 0.485 482 G N -1.271 107.636 108.800 0.178 0.000 2.238 482 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.217 482 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.217 482 G C 0.215 175.109 174.900 -0.009 0.000 0.996 482 G CA 0.019 45.188 45.100 0.116 0.000 0.632 482 G HN 0.773 nan 8.290 nan 0.000 0.503 483 L N 1.943 123.079 121.223 -0.145 0.000 2.453 483 L HA 0.612 4.950 4.340 -0.003 0.000 0.272 483 L C 0.179 176.936 176.870 -0.189 0.000 1.182 483 L CA -0.471 54.102 54.840 -0.444 0.000 0.858 483 L CB 1.093 42.643 42.059 -0.848 0.000 1.120 483 L HN 0.017 nan 8.230 nan 0.000 0.474 484 V N 5.959 125.781 119.914 -0.154 0.000 2.384 484 V HA 0.223 4.341 4.120 -0.003 0.000 0.287 484 V C -0.109 175.958 176.094 -0.046 0.000 1.020 484 V CA -0.649 61.608 62.300 -0.071 0.000 0.850 484 V CB 1.740 33.536 31.823 -0.044 0.000 0.987 484 V HN 0.500 nan 8.190 nan 0.000 0.436 485 V N 5.483 125.386 119.914 -0.017 0.000 2.387 485 V HA 0.139 4.257 4.120 -0.003 0.000 0.260 485 V C 1.162 177.269 176.094 0.022 0.000 1.054 485 V CA 0.553 62.863 62.300 0.018 0.000 0.967 485 V CB 1.074 32.916 31.823 0.032 0.000 1.036 485 V HN 1.083 nan 8.190 nan 0.000 0.481 486 S N 2.578 118.297 115.700 0.031 0.000 2.540 486 S HA 0.373 4.841 4.470 -0.003 0.000 0.218 486 S C 0.689 175.314 174.600 0.042 0.000 0.977 486 S CA 0.177 58.401 58.200 0.040 0.000 0.918 486 S CB 0.726 63.953 63.200 0.045 0.000 0.806 486 S HN 0.897 nan 8.310 nan 0.000 0.496 487 G N 2.266 111.085 108.800 0.031 0.000 2.711 487 G HA2 0.570 4.528 3.960 -0.003 0.000 0.288 487 G HA3 0.570 4.528 3.960 -0.003 0.000 0.288 487 G C -1.054 173.849 174.900 0.006 0.000 1.451 487 G CA -0.659 44.444 45.100 0.005 0.000 1.186 487 G HN 0.376 nan 8.290 nan 0.000 0.560 488 I N 0.004 120.569 120.570 -0.009 0.000 2.828 488 I HA 0.805 4.973 4.170 -0.003 0.000 0.302 488 I C 0.192 176.292 176.117 -0.028 0.000 1.101 488 I CA -1.425 59.872 61.300 -0.004 0.000 1.031 488 I CB 1.375 39.380 38.000 0.008 0.000 1.231 488 I HN 0.547 nan 8.210 nan 0.000 0.427 489 S N 2.548 118.235 115.700 -0.022 0.000 2.600 489 S HA 0.127 4.595 4.470 -0.003 0.000 0.265 489 S C 0.968 175.542 174.600 -0.043 0.000 1.325 489 S CA 0.313 58.486 58.200 -0.045 0.000 1.002 489 S CB 1.016 64.190 63.200 -0.044 0.000 0.921 489 S HN 0.783 nan 8.310 nan 0.000 0.554 490 E N 1.452 121.620 120.200 -0.053 0.000 2.171 490 E HA -0.238 4.110 4.350 -0.003 0.000 0.197 490 E C 1.190 177.777 176.600 -0.022 0.000 0.997 490 E CA 1.820 58.197 56.400 -0.038 0.000 0.810 490 E CB -0.263 29.417 29.700 -0.033 0.000 0.738 490 E HN 0.800 nan 8.360 nan 0.000 0.467 491 N N -1.079 117.608 118.700 -0.021 0.000 2.279 491 N HA 0.120 4.858 4.740 -0.003 0.000 0.226 491 N C 0.871 176.379 175.510 -0.004 0.000 1.126 491 N CA 0.616 53.660 53.050 -0.011 0.000 0.846 491 N CB 0.609 39.088 38.487 -0.013 0.000 1.050 491 N HN 0.241 nan 8.380 nan 0.000 0.502 492 G N 0.297 109.095 108.800 -0.003 0.000 2.176 492 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.253 492 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.253 492 G C -0.150 174.764 174.900 0.022 0.000 0.979 492 G CA 0.031 45.137 45.100 0.009 0.000 0.641 492 G HN 0.345 nan 8.290 nan 0.000 0.530 493 L N 1.069 122.305 121.223 0.022 0.000 2.456 493 L HA 0.403 4.741 4.340 -0.003 0.000 0.272 493 L C 1.446 178.346 176.870 0.050 0.000 1.189 493 L CA -0.181 54.686 54.840 0.045 0.000 0.846 493 L CB 1.196 43.283 42.059 0.048 0.000 1.111 493 L HN 0.183 nan 8.230 nan 0.000 0.475 494 V N 3.635 123.598 119.914 0.082 0.000 2.508 494 V HA 0.090 4.208 4.120 -0.003 0.000 0.281 494 V C 0.757 176.870 176.094 0.033 0.000 1.041 494 V CA 0.103 62.459 62.300 0.094 0.000 1.016 494 V CB 1.030 32.953 31.823 0.166 0.000 0.984 494 V HN 0.851 nan 8.190 nan 0.000 0.478 495 E N 5.581 125.777 120.200 -0.006 0.000 2.207 495 E HA 0.351 4.699 4.350 -0.003 0.000 0.197 495 E C 0.065 176.578 176.600 -0.145 0.000 0.914 495 E CA 0.748 57.077 56.400 -0.118 0.000 0.914 495 E CB 0.644 30.319 29.700 -0.041 0.000 0.893 495 E HN 0.786 nan 8.360 nan 0.000 0.479 496 I N 3.102 123.681 120.570 0.015 0.000 2.436 496 I HA 0.335 4.503 4.170 -0.003 0.000 0.289 496 I C 0.024 176.229 176.117 0.147 0.000 1.010 496 I CA -0.859 60.490 61.300 0.081 0.000 1.098 496 I CB 1.842 39.862 38.000 0.033 0.000 1.266 496 I HN -0.043 nan 8.210 nan 0.000 0.434 497 I N 3.386 124.082 120.570 0.210 0.000 2.607 497 I HA 0.763 4.931 4.170 -0.003 0.000 0.305 497 I C -0.581 175.549 176.117 0.020 0.000 0.995 497 I CA -0.328 61.015 61.300 0.073 0.000 1.148 497 I CB 1.948 39.936 38.000 -0.020 0.000 1.323 497 I HN 0.722 nan 8.210 nan 0.000 0.461 498 E N 5.212 125.409 120.200 -0.005 0.000 2.433 498 E HA 0.608 4.956 4.350 -0.003 0.000 0.278 498 E C -1.836 174.775 176.600 0.018 0.000 0.976 498 E CA -1.114 55.300 56.400 0.023 0.000 0.793 498 E CB 2.568 32.242 29.700 -0.043 0.000 1.311 498 E HN 0.669 nan 8.360 nan 0.000 0.460 499 L N 1.806 123.082 121.223 0.090 0.000 2.353 499 L HA 0.338 4.676 4.340 -0.003 0.000 0.270 499 L C -2.058 174.803 176.870 -0.016 0.000 1.003 499 L CA -1.956 52.864 54.840 -0.034 0.000 0.862 499 L CB 1.821 43.767 42.059 -0.187 0.000 1.221 499 L HN 0.477 nan 8.230 nan 0.000 0.430 500 P HA -0.109 nan 4.420 nan 0.000 0.221 500 P C 1.514 178.809 177.300 -0.008 0.000 1.150 500 P CA 0.771 63.862 63.100 -0.014 0.000 0.800 500 P CB 0.234 31.925 31.700 -0.015 0.000 0.787 501 S N -1.815 113.873 115.700 -0.021 0.000 2.420 501 S HA -0.135 4.333 4.470 -0.003 0.000 0.237 501 S C 1.009 175.600 174.600 -0.014 0.000 1.023 501 S CA 0.747 58.934 58.200 -0.022 0.000 0.991 501 S CB -1.137 62.041 63.200 -0.036 0.000 0.792 501 S HN 0.200 nan 8.310 nan 0.000 0.488 502 N N 0.637 119.335 118.700 -0.004 0.000 2.472 502 N HA 0.242 4.980 4.740 -0.003 0.000 0.289 502 N C 0.368 175.929 175.510 0.085 0.000 1.156 502 N CA -0.821 52.253 53.050 0.040 0.000 0.940 502 N CB 0.951 39.474 38.487 0.060 0.000 1.200 502 N HN -0.022 nan 8.380 nan 0.000 0.511 503 K N 0.751 121.220 120.400 0.115 0.000 2.009 503 K HA -0.100 4.218 4.320 -0.003 0.000 0.210 503 K C 0.270 177.013 176.600 0.239 0.000 1.049 503 K CA 1.567 57.941 56.287 0.145 0.000 0.929 503 K CB -0.182 32.398 32.500 0.134 0.000 0.714 503 K HN 0.516 nan 8.250 nan 0.000 0.440 504 F N -0.160 119.873 119.950 0.139 0.000 2.941 504 F HA 0.273 4.798 4.527 -0.003 0.000 0.359 504 F C -1.686 174.304 175.800 0.318 0.000 1.231 504 F CA -1.114 56.994 58.000 0.180 0.000 1.089 504 F CB 1.029 40.101 39.000 0.120 0.000 1.407 504 F HN -0.135 nan 8.300 nan 0.000 0.538 505 F N 7.366 127.253 119.950 -0.105 0.000 2.610 505 F HA 0.734 5.259 4.527 -0.003 0.000 0.355 505 F C -1.923 173.813 175.800 -0.108 0.000 1.140 505 F CA -0.664 57.399 58.000 0.105 0.000 1.037 505 F CB 1.033 40.080 39.000 0.078 0.000 1.287 505 F HN 0.082 nan 8.300 nan 0.000 0.457 506 V N 4.857 124.558 119.914 -0.355 0.000 2.709 506 V HA 0.917 5.035 4.120 -0.003 0.000 0.308 506 V C -0.587 175.308 176.094 -0.332 0.000 1.062 506 V CA -0.615 61.481 62.300 -0.340 0.000 0.901 506 V CB 1.546 33.134 31.823 -0.392 0.000 1.003 506 V HN 0.899 nan 8.190 nan 0.000 0.425 507 A N 2.530 125.253 122.820 -0.161 0.000 2.454 507 A HA 0.960 5.278 4.320 -0.003 0.000 0.302 507 A C -0.568 177.119 177.584 0.172 0.000 1.079 507 A CA -0.697 51.311 52.037 -0.047 0.000 0.731 507 A CB 2.364 21.372 19.000 0.013 0.000 1.299 507 A HN 0.760 nan 8.150 nan 0.000 0.413 508 T N 0.049 114.644 114.554 0.068 0.000 2.993 508 T HA 0.289 4.637 4.350 -0.003 0.000 0.312 508 T C 0.396 174.762 174.700 -0.556 0.000 1.115 508 T CA -0.449 61.522 62.100 -0.216 0.000 1.027 508 T CB 1.291 70.031 68.868 -0.214 0.000 1.116 508 T HN 0.575 nan 8.240 nan 0.000 0.464 509 Q N 1.739 120.866 119.800 -1.122 0.000 2.077 509 Q HA -0.037 4.301 4.340 -0.003 0.000 0.206 509 Q C 1.433 177.009 176.000 -0.707 0.000 0.989 509 Q CA 1.573 56.769 55.803 -1.011 0.000 0.853 509 Q CB -0.623 27.409 28.738 -1.177 0.000 0.907 509 Q HN 0.834 nan 8.270 nan 0.000 0.418 510 A N 1.381 123.805 122.820 -0.660 0.000 2.364 510 A HA 0.054 4.372 4.320 -0.003 0.000 0.258 510 A C -0.095 177.212 177.584 -0.462 0.000 1.131 510 A CA 0.054 51.718 52.037 -0.622 0.000 0.800 510 A CB 0.023 18.600 19.000 -0.706 0.000 1.086 510 A HN 0.361 nan 8.150 nan 0.000 0.508 511 H N -0.229 118.661 119.070 -0.300 0.000 2.530 511 H HA 0.220 4.775 4.556 -0.003 0.000 0.246 511 H C -2.100 173.068 175.328 -0.266 0.000 1.346 511 H CA -1.388 54.451 56.048 -0.348 0.000 1.424 511 H CB 0.772 30.149 29.762 -0.642 0.000 1.445 511 H HN 0.413 nan 8.280 nan 0.000 0.511 512 P HA -0.149 nan 4.420 nan 0.000 0.226 512 P C 1.670 179.006 177.300 0.061 0.000 1.153 512 P CA 0.716 63.872 63.100 0.093 0.000 0.777 512 P CB 0.379 32.186 31.700 0.178 0.000 0.794 513 E N -0.394 119.768 120.200 -0.064 0.000 2.204 513 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 513 E C 1.307 177.891 176.600 -0.026 0.000 0.990 513 E CA 1.196 57.425 56.400 -0.286 0.000 0.821 513 E CB -1.231 28.228 29.700 -0.402 0.000 0.750 513 E HN 0.195 nan 8.360 nan 0.000 0.477 514 F N 1.765 121.720 119.950 0.008 0.000 2.333 514 F HA 0.031 4.556 4.527 -0.003 0.000 0.300 514 F C 2.027 177.884 175.800 0.095 0.000 1.083 514 F CA 0.791 58.765 58.000 -0.043 0.000 1.395 514 F CB -0.311 38.455 39.000 -0.389 0.000 1.056 514 F HN 0.010 nan 8.300 nan 0.000 0.529 515 K N -0.577 119.966 120.400 0.237 0.000 2.404 515 K HA 0.069 4.387 4.320 -0.003 0.000 0.194 515 K C 0.885 177.582 176.600 0.162 0.000 1.023 515 K CA -0.008 56.399 56.287 0.200 0.000 1.094 515 K CB 0.212 32.811 32.500 0.164 0.000 0.841 515 K HN -0.038 nan 8.250 nan 0.000 0.523 516 S N 1.626 117.424 115.700 0.163 0.000 2.533 516 S HA 0.114 4.582 4.470 -0.003 0.000 0.282 516 S C -0.256 174.425 174.600 0.135 0.000 1.304 516 S CA -0.413 57.886 58.200 0.166 0.000 1.063 516 S CB 0.316 63.636 63.200 0.200 0.000 0.881 516 S HN 0.099 nan 8.310 nan 0.000 0.493 517 R N 4.377 124.816 120.500 -0.102 0.000 2.803 517 R HA 0.352 4.690 4.340 -0.003 0.000 0.276 517 R C -2.175 173.582 176.300 -0.905 0.000 0.978 517 R CA -2.413 53.446 56.100 -0.401 0.000 0.939 517 R CB 0.126 30.298 30.300 -0.213 0.000 1.179 517 R HN 0.310 nan 8.270 nan 0.000 0.472 518 P HA -0.192 nan 4.420 nan 0.000 0.218 518 P C 1.092 177.892 177.300 -0.834 0.000 1.152 518 P CA 1.835 64.018 63.100 -1.528 0.000 0.857 518 P CB 0.303 30.639 31.700 -2.274 0.000 0.787 519 T N -3.859 110.347 114.554 -0.579 0.000 3.069 519 T HA 0.128 4.476 4.350 -0.003 0.000 0.252 519 T C 0.408 174.982 174.700 -0.210 0.000 1.053 519 T CA -0.095 61.832 62.100 -0.289 0.000 0.964 519 T CB -0.750 67.998 68.868 -0.201 0.000 1.005 519 T HN -0.126 nan 8.240 nan 0.000 0.532 520 N N 1.873 120.428 118.700 -0.242 0.000 2.716 520 N HA 0.376 5.114 4.740 -0.003 0.000 0.245 520 N C -3.226 172.203 175.510 -0.135 0.000 1.495 520 N CA -1.510 51.437 53.050 -0.172 0.000 0.759 520 N CB 1.419 39.840 38.487 -0.110 0.000 1.261 520 N HN 0.101 nan 8.380 nan 0.000 0.515 521 P HA 0.036 nan 4.420 nan 0.000 0.269 521 P C -0.069 177.221 177.300 -0.016 0.000 1.209 521 P CA -0.056 63.029 63.100 -0.025 0.000 0.776 521 P CB 0.645 32.324 31.700 -0.034 0.000 0.876 522 S N 3.330 119.057 115.700 0.046 0.000 2.546 522 S HA 0.046 4.514 4.470 -0.003 0.000 0.290 522 S C -1.430 173.185 174.600 0.024 0.000 1.290 522 S CA -0.630 57.613 58.200 0.072 0.000 1.069 522 S CB -0.393 62.920 63.200 0.188 0.000 0.846 522 S HN 0.243 nan 8.310 nan 0.000 0.495 523 P HA -0.065 nan 4.420 nan 0.000 0.217 523 P C 1.573 178.758 177.300 -0.192 0.000 1.150 523 P CA 0.754 63.702 63.100 -0.254 0.000 0.832 523 P CB 0.029 31.352 31.700 -0.629 0.000 0.787 524 I N -1.782 118.684 120.570 -0.173 0.000 2.163 524 I HA -0.263 3.905 4.170 -0.003 0.000 0.243 524 I C 2.143 178.237 176.117 -0.038 0.000 1.085 524 I CA 2.010 63.268 61.300 -0.070 0.000 1.347 524 I CB -1.235 36.714 38.000 -0.086 0.000 1.044 524 I HN 0.018 nan 8.210 nan 0.000 0.408 525 Y N -0.073 120.203 120.300 -0.039 0.000 2.373 525 Y HA -0.172 4.376 4.550 -0.003 0.000 0.293 525 Y C 2.258 178.167 175.900 0.016 0.000 1.129 525 Y CA 0.582 58.676 58.100 -0.010 0.000 1.226 525 Y CB -0.312 38.129 38.460 -0.032 0.000 1.000 525 Y HN 0.065 nan 8.280 nan 0.000 0.549 526 L N -0.259 121.033 121.223 0.115 0.000 1.988 526 L HA -0.076 4.262 4.340 -0.003 0.000 0.207 526 L C 2.558 179.434 176.870 0.012 0.000 1.071 526 L CA 2.188 57.066 54.840 0.064 0.000 0.744 526 L CB -1.394 40.677 42.059 0.019 0.000 0.893 526 L HN 0.223 nan 8.230 nan 0.000 0.433 527 G N -1.391 107.427 108.800 0.028 0.000 2.469 527 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.219 527 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.219 527 G C 1.647 176.304 174.900 -0.406 0.000 1.150 527 G CA 1.046 46.179 45.100 0.056 0.000 0.763 527 G HN 0.426 nan 8.290 nan 0.000 0.561 528 F N 1.221 120.685 119.950 -0.810 0.000 2.134 528 F HA 0.003 4.528 4.527 -0.003 0.000 0.299 528 F C 2.360 177.761 175.800 -0.665 0.000 1.097 528 F CA 1.022 58.220 58.000 -1.337 0.000 1.264 528 F CB 0.007 38.511 39.000 -0.827 0.000 1.001 528 F HN 0.036 nan 8.300 nan 0.000 0.479 529 I N 0.076 120.418 120.570 -0.381 0.000 2.617 529 I HA -0.153 4.015 4.170 -0.003 0.000 0.256 529 I C 2.336 178.286 176.117 -0.279 0.000 1.167 529 I CA 0.948 62.056 61.300 -0.321 0.000 1.469 529 I CB -0.928 37.045 38.000 -0.045 0.000 1.098 529 I HN 0.196 nan 8.210 nan 0.000 0.436 530 R N 0.936 121.309 120.500 -0.212 0.000 2.062 530 R HA -0.072 4.266 4.340 -0.003 0.000 0.231 530 R C 2.509 178.697 176.300 -0.186 0.000 1.136 530 R CA 1.559 57.576 56.100 -0.139 0.000 0.948 530 R CB -0.442 29.827 30.300 -0.052 0.000 0.845 530 R HN 0.291 nan 8.270 nan 0.000 0.430 531 A N 0.716 123.378 122.820 -0.263 0.000 1.892 531 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 531 A C 2.372 179.794 177.584 -0.270 0.000 1.188 531 A CA 1.792 53.702 52.037 -0.210 0.000 0.631 531 A CB -0.869 18.005 19.000 -0.211 0.000 0.822 531 A HN 0.148 nan 8.150 nan 0.000 0.447 532 V N -0.282 119.334 119.914 -0.496 0.000 2.255 532 V HA -0.274 3.844 4.120 -0.003 0.000 0.247 532 V C 2.894 178.842 176.094 -0.244 0.000 1.051 532 V CA 2.096 64.125 62.300 -0.452 0.000 1.018 532 V CB -1.059 30.343 31.823 -0.701 0.000 0.641 532 V HN 0.636 nan 8.190 nan 0.000 0.445 533 A N -1.079 121.613 122.820 -0.213 0.000 2.248 533 A HA 0.131 4.449 4.320 -0.003 0.000 0.210 533 A C 1.097 178.627 177.584 -0.091 0.000 1.174 533 A CA 1.147 53.107 52.037 -0.128 0.000 0.750 533 A CB -0.446 18.489 19.000 -0.108 0.000 0.780 533 A HN 0.895 nan 8.150 nan 0.000 0.478 534 S N 0.000 115.643 115.700 -0.094 0.000 2.498 534 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 534 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 534 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 534 S HN 0.000 nan 8.310 nan 0.000 0.517