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 1w47_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.183 176.300 -0.194 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.179 0.000 1.302 2 I N -0.809 119.614 120.570 -0.244 0.000 2.566 2 I HA 0.680 4.850 4.170 -0.000 0.000 0.303 2 I C -1.129 174.723 176.117 -0.442 0.000 0.983 2 I CA -0.468 60.709 61.300 -0.206 0.000 1.235 2 I CB 1.483 39.426 38.000 -0.096 0.000 1.386 2 I HN 0.585 nan 8.210 nan 0.000 0.494 3 H N 5.021 124.043 119.070 -0.079 0.000 2.690 3 H HA 0.593 5.149 4.556 0.000 0.000 0.368 3 H C -1.002 174.066 175.328 -0.435 0.000 1.150 3 H CA -0.605 55.292 56.048 -0.252 0.000 1.174 3 H CB 2.470 32.073 29.762 -0.265 0.000 1.684 3 H HN 0.510 nan 8.280 nan 0.000 0.538 4 L N 2.247 123.226 121.223 -0.407 0.000 2.331 4 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 4 L C -1.065 175.476 176.870 -0.548 0.000 1.022 4 L CA -0.804 53.830 54.840 -0.342 0.000 0.812 4 L CB 1.020 42.995 42.059 -0.141 0.000 1.257 4 L HN 0.463 nan 8.230 nan 0.000 0.435 5 Y N -0.613 119.747 120.300 0.100 0.000 2.597 5 Y HA 0.485 5.035 4.550 0.000 0.000 0.340 5 Y C -0.857 175.088 175.900 0.076 0.000 1.097 5 Y CA -1.411 56.760 58.100 0.117 0.000 1.037 5 Y CB 1.815 40.388 38.460 0.189 0.000 1.305 5 Y HN 0.650 nan 8.280 nan 0.000 0.463 6 D N -0.668 119.898 120.400 0.278 0.000 2.592 6 D HA 0.596 5.236 4.640 -0.000 0.000 0.263 6 D C 0.626 177.034 176.300 0.180 0.000 1.132 6 D CA -0.457 53.639 54.000 0.159 0.000 0.996 6 D CB 1.047 41.912 40.800 0.108 0.000 1.442 6 D HN 0.630 nan 8.370 nan 0.000 0.486 7 A N 0.475 123.365 122.820 0.118 0.000 1.915 7 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 7 A C 1.788 179.471 177.584 0.165 0.000 1.198 7 A CA 2.189 54.305 52.037 0.132 0.000 0.647 7 A CB -0.877 18.170 19.000 0.078 0.000 0.825 7 A HN 0.608 nan 8.150 nan 0.000 0.456 8 K N -0.132 120.343 120.400 0.125 0.000 2.002 8 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 8 K C 2.477 179.147 176.600 0.117 0.000 1.048 8 K CA 1.754 58.101 56.287 0.101 0.000 0.930 8 K CB -0.313 32.232 32.500 0.074 0.000 0.714 8 K HN 0.679 nan 8.250 nan 0.000 0.438 9 S N 0.699 116.500 115.700 0.167 0.000 2.423 9 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 9 S C 1.905 176.625 174.600 0.199 0.000 1.014 9 S CA 0.691 59.011 58.200 0.201 0.000 0.965 9 S CB -0.477 62.888 63.200 0.275 0.000 0.785 9 S HN 0.297 nan 8.310 nan 0.000 0.495 10 F N 2.970 122.946 119.950 0.044 0.000 2.146 10 F HA 0.197 4.724 4.527 0.000 0.000 0.298 10 F C 2.494 178.226 175.800 -0.113 0.000 1.096 10 F CA 0.622 58.525 58.000 -0.163 0.000 1.275 10 F CB -0.912 37.997 39.000 -0.151 0.000 1.008 10 F HN 0.282 nan 8.300 nan 0.000 0.480 11 A N 0.296 123.070 122.820 -0.076 0.000 1.933 11 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 11 A C 2.254 179.734 177.584 -0.172 0.000 1.175 11 A CA 1.749 53.697 52.037 -0.149 0.000 0.628 11 A CB -0.633 18.357 19.000 -0.017 0.000 0.814 11 A HN 0.452 nan 8.150 nan 0.000 0.444 12 K N -0.862 119.480 120.400 -0.096 0.000 2.097 12 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 12 K C 1.921 178.458 176.600 -0.106 0.000 1.050 12 K CA 1.270 57.517 56.287 -0.067 0.000 0.938 12 K CB -0.363 32.133 32.500 -0.007 0.000 0.718 12 K HN 0.412 nan 8.250 nan 0.000 0.442 13 L N 1.502 122.619 121.223 -0.176 0.000 2.017 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 13 L C 2.173 178.893 176.870 -0.249 0.000 1.073 13 L CA 1.680 56.397 54.840 -0.206 0.000 0.745 13 L CB -0.233 41.623 42.059 -0.338 0.000 0.894 13 L HN 0.023 nan 8.230 nan 0.000 0.432 14 R N -0.028 120.219 120.500 -0.422 0.000 2.081 14 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 14 R C 2.230 178.472 176.300 -0.097 0.000 1.131 14 R CA 1.386 57.300 56.100 -0.311 0.000 0.960 14 R CB -1.227 28.808 30.300 -0.442 0.000 0.856 14 R HN 0.570 nan 8.270 nan 0.000 0.436 15 A N 1.072 123.831 122.820 -0.102 0.000 1.902 15 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 15 A C 2.385 180.013 177.584 0.073 0.000 1.181 15 A CA 1.893 53.917 52.037 -0.021 0.000 0.623 15 A CB -0.552 18.417 19.000 -0.052 0.000 0.818 15 A HN 0.358 nan 8.150 nan 0.000 0.443 16 A N -0.669 122.170 122.820 0.031 0.000 1.898 16 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 16 A C 2.119 179.774 177.584 0.118 0.000 1.181 16 A CA 1.645 53.721 52.037 0.066 0.000 0.620 16 A CB -0.550 18.468 19.000 0.032 0.000 0.819 16 A HN 0.659 nan 8.150 nan 0.000 0.442 17 Q N -2.073 117.782 119.800 0.091 0.000 2.079 17 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 17 Q C 1.998 178.096 176.000 0.164 0.000 0.974 17 Q CA 1.670 57.537 55.803 0.106 0.000 0.840 17 Q CB -0.376 28.386 28.738 0.039 0.000 0.898 17 Q HN 0.816 nan 8.270 nan 0.000 0.430 18 Y N 1.046 121.393 120.300 0.078 0.000 2.165 18 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 18 Y C 2.249 178.297 175.900 0.247 0.000 1.155 18 Y CA 1.485 59.697 58.100 0.186 0.000 1.164 18 Y CB -0.265 38.267 38.460 0.120 0.000 0.978 18 Y HN 0.100 nan 8.280 nan 0.000 0.513 19 A N 0.223 123.243 122.820 0.334 0.000 1.969 19 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 19 A C 2.359 180.029 177.584 0.143 0.000 1.169 19 A CA 1.444 53.617 52.037 0.228 0.000 0.635 19 A CB -1.393 17.712 19.000 0.176 0.000 0.810 19 A HN 0.577 nan 8.150 nan 0.000 0.445 20 A N -1.738 121.180 122.820 0.164 0.000 2.024 20 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 20 A C 1.891 179.531 177.584 0.092 0.000 1.164 20 A CA 1.720 53.867 52.037 0.182 0.000 0.643 20 A CB -0.493 18.655 19.000 0.246 0.000 0.806 20 A HN 0.731 nan 8.150 nan 0.000 0.451 21 F N -1.732 118.142 119.950 -0.127 0.000 2.490 21 F HA 0.164 4.691 4.527 0.000 0.000 0.280 21 F C 2.330 177.943 175.800 -0.311 0.000 1.030 21 F CA 0.932 58.769 58.000 -0.272 0.000 1.367 21 F CB 0.000 38.728 39.000 -0.454 0.000 1.131 21 F HN 0.261 nan 8.300 nan 0.000 0.632 22 H N -0.811 118.148 119.070 -0.185 0.000 2.403 22 H HA 0.029 4.585 4.556 -0.000 0.000 0.298 22 H C 1.897 177.132 175.328 -0.156 0.000 1.059 22 H CA 2.042 57.943 56.048 -0.246 0.000 1.363 22 H CB -0.315 29.256 29.762 -0.318 0.000 1.410 22 H HN 0.379 nan 8.280 nan 0.000 0.528 23 T N -2.610 111.972 114.554 0.048 0.000 2.955 23 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 23 T C 0.503 175.210 174.700 0.012 0.000 1.002 23 T CA -0.393 61.730 62.100 0.039 0.000 0.970 23 T CB 0.344 69.265 68.868 0.088 0.000 1.091 23 T HN -0.117 nan 8.240 nan 0.000 0.495 24 D N 2.647 123.056 120.400 0.014 0.000 2.378 24 D HA 0.503 5.143 4.640 -0.000 0.000 0.238 24 D C 0.305 176.604 176.300 -0.001 0.000 1.180 24 D CA 0.204 54.219 54.000 0.025 0.000 0.895 24 D CB 0.645 41.487 40.800 0.070 0.000 1.192 24 D HN 0.561 nan 8.370 nan 0.000 0.438 25 A N 2.374 125.203 122.820 0.015 0.000 2.450 25 A HA 0.362 4.682 4.320 -0.000 0.000 0.255 25 A C -2.160 175.435 177.584 0.017 0.000 1.096 25 A CA -1.091 50.952 52.037 0.010 0.000 0.778 25 A CB -0.112 18.901 19.000 0.021 0.000 1.031 25 A HN 0.316 nan 8.150 nan 0.000 0.494 26 P HA 0.186 nan 4.420 nan 0.000 0.261 26 P C 1.064 178.390 177.300 0.043 0.000 1.183 26 P CA 2.050 65.148 63.100 -0.003 0.000 0.761 26 P CB 0.510 32.203 31.700 -0.012 0.000 0.785 27 G N 2.772 111.616 108.800 0.073 0.000 2.176 27 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 27 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 27 G C 1.280 176.307 174.900 0.212 0.000 0.979 27 G CA 0.561 45.739 45.100 0.131 0.000 0.641 27 G HN 0.546 nan 8.290 nan 0.000 0.530 28 S N -1.192 114.614 115.700 0.177 0.000 2.383 28 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 28 S C 1.852 176.598 174.600 0.243 0.000 1.026 28 S CA 1.407 59.709 58.200 0.170 0.000 0.981 28 S CB -0.445 62.817 63.200 0.103 0.000 0.818 28 S HN 0.758 nan 8.310 nan 0.000 0.472 29 W N 1.830 123.182 121.300 0.086 0.000 2.358 29 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 29 W C 1.876 178.473 176.519 0.130 0.000 1.208 29 W CA 0.933 58.334 57.345 0.094 0.000 1.274 29 W CB -0.762 28.740 29.460 0.070 0.000 1.138 29 W HN 0.385 nan 8.180 nan 0.000 0.515 30 F N 2.148 122.298 119.950 0.334 0.000 2.134 30 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 30 F C 2.016 177.874 175.800 0.097 0.000 1.097 30 F CA 2.451 60.565 58.000 0.190 0.000 1.264 30 F CB -0.699 38.369 39.000 0.113 0.000 1.001 30 F HN -0.290 nan 8.300 nan 0.000 0.479 31 D N -0.995 119.498 120.400 0.154 0.000 2.144 31 D HA -0.224 4.416 4.640 -0.000 0.000 0.199 31 D C 2.280 178.528 176.300 -0.087 0.000 0.984 31 D CA 1.502 55.503 54.000 0.002 0.000 0.834 31 D CB -0.707 40.151 40.800 0.097 0.000 0.955 31 D HN 0.490 nan 8.370 nan 0.000 0.465 32 H N 0.412 119.404 119.070 -0.131 0.000 2.321 32 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 32 H C 1.849 177.021 175.328 -0.261 0.000 1.087 32 H CA 2.250 58.174 56.048 -0.208 0.000 1.319 32 H CB 0.218 29.805 29.762 -0.292 0.000 1.379 32 H HN 0.211 nan 8.280 nan 0.000 0.501 33 T N -1.925 112.418 114.554 -0.353 0.000 2.915 33 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 33 T C 2.275 176.701 174.700 -0.457 0.000 1.071 33 T CA 1.121 62.958 62.100 -0.438 0.000 1.132 33 T CB -0.403 68.288 68.868 -0.296 0.000 0.878 33 T HN 0.145 nan 8.240 nan 0.000 0.479 34 S N 1.371 116.778 115.700 -0.489 0.000 2.382 34 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 34 S C 2.388 176.800 174.600 -0.314 0.000 1.027 34 S CA 1.075 59.007 58.200 -0.446 0.000 0.991 34 S CB -1.023 61.887 63.200 -0.484 0.000 0.823 34 S HN 0.778 nan 8.310 nan 0.000 0.469 35 G N 1.197 109.808 108.800 -0.315 0.000 2.418 35 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 35 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 35 G C 1.442 176.177 174.900 -0.275 0.000 1.158 35 G CA 0.969 45.913 45.100 -0.261 0.000 0.771 35 G HN 0.426 nan 8.290 nan 0.000 0.545 36 V N 0.855 120.542 119.914 -0.379 0.000 2.407 36 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 36 V C 2.901 178.867 176.094 -0.214 0.000 1.055 36 V CA 1.348 63.462 62.300 -0.311 0.000 1.049 36 V CB -0.370 31.226 31.823 -0.377 0.000 0.662 36 V HN 0.330 nan 8.190 nan 0.000 0.455 37 L N 0.418 121.505 121.223 -0.227 0.000 2.056 37 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 37 L C 2.684 179.490 176.870 -0.106 0.000 1.078 37 L CA 1.910 56.660 54.840 -0.150 0.000 0.749 37 L CB -0.676 41.288 42.059 -0.158 0.000 0.901 37 L HN 0.523 nan 8.230 nan 0.000 0.433 38 E N -0.354 119.773 120.200 -0.122 0.000 2.347 38 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 38 E C 1.825 178.382 176.600 -0.072 0.000 1.008 38 E CA 1.153 57.501 56.400 -0.087 0.000 0.852 38 E CB -0.212 29.434 29.700 -0.091 0.000 0.783 38 E HN 0.471 nan 8.360 nan 0.000 0.505 39 S N 0.510 116.159 115.700 -0.085 0.000 2.593 39 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 39 S C 0.710 175.282 174.600 -0.047 0.000 0.966 39 S CA -0.510 57.650 58.200 -0.066 0.000 0.914 39 S CB 0.037 63.189 63.200 -0.080 0.000 0.776 39 S HN 0.041 nan 8.310 nan 0.000 0.523 40 V N 2.753 122.641 119.914 -0.043 0.000 2.546 40 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 40 V C 0.438 176.528 176.094 -0.007 0.000 1.050 40 V CA -0.726 61.561 62.300 -0.021 0.000 0.981 40 V CB 1.048 32.862 31.823 -0.016 0.000 0.990 40 V HN 0.498 nan 8.190 nan 0.000 0.474 41 E N 3.098 123.302 120.200 0.007 0.000 2.442 41 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 41 E C -0.281 176.332 176.600 0.022 0.000 1.004 41 E CA -0.077 56.333 56.400 0.018 0.000 0.928 41 E CB 0.341 30.061 29.700 0.034 0.000 0.937 41 E HN 0.580 nan 8.360 nan 0.000 0.446 42 D N 1.016 121.428 120.400 0.019 0.000 2.449 42 D HA 0.007 4.647 4.640 -0.000 0.000 0.236 42 D C 1.215 177.539 176.300 0.039 0.000 1.149 42 D CA 1.436 55.448 54.000 0.021 0.000 0.878 42 D CB 1.102 41.911 40.800 0.015 0.000 1.198 42 D HN 0.756 nan 8.370 nan 0.000 0.446 43 G N 2.155 110.974 108.800 0.032 0.000 2.267 43 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 43 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 43 G C 0.622 175.542 174.900 0.033 0.000 0.998 43 G CA 0.558 45.688 45.100 0.049 0.000 0.620 43 G HN 0.576 nan 8.290 nan 0.000 0.529 44 T N 3.911 118.481 114.554 0.025 0.000 2.853 44 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 44 T C -2.070 172.539 174.700 -0.152 0.000 0.978 44 T CA -0.151 61.926 62.100 -0.039 0.000 1.152 44 T CB 1.372 70.252 68.868 0.019 0.000 0.914 44 T HN 0.140 nan 8.240 nan 0.000 0.539 45 P HA 0.100 nan 4.420 nan 0.000 0.267 45 P C 0.678 177.913 177.300 -0.109 0.000 1.205 45 P CA -0.177 62.756 63.100 -0.277 0.000 0.765 45 P CB 0.587 32.013 31.700 -0.457 0.000 0.828 46 V N 1.465 121.370 119.914 -0.014 0.000 3.497 46 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 46 V C -0.067 176.112 176.094 0.142 0.000 1.474 46 V CA 0.235 62.600 62.300 0.108 0.000 1.025 46 V CB 0.096 32.024 31.823 0.175 0.000 0.820 46 V HN 0.281 nan 8.190 nan 0.000 0.437 47 L N 1.537 122.758 121.223 -0.003 0.000 2.493 47 L HA 0.945 5.285 4.340 -0.000 0.000 0.265 47 L C -0.727 176.078 176.870 -0.108 0.000 0.954 47 L CA -0.319 54.409 54.840 -0.187 0.000 0.844 47 L CB 1.742 43.549 42.059 -0.420 0.000 1.302 47 L HN 0.300 nan 8.230 nan 0.000 0.405 48 A N 5.814 128.523 122.820 -0.184 0.000 2.343 48 A HA 0.845 5.165 4.320 -0.000 0.000 0.316 48 A C -1.328 176.189 177.584 -0.112 0.000 1.104 48 A CA -0.441 51.529 52.037 -0.113 0.000 0.768 48 A CB 1.096 20.004 19.000 -0.152 0.000 1.213 48 A HN 0.840 nan 8.150 nan 0.000 0.456 49 I N 1.653 122.206 120.570 -0.030 0.000 2.769 49 I HA 0.684 4.854 4.170 -0.000 0.000 0.298 49 I C 0.407 176.549 176.117 0.041 0.000 1.128 49 I CA -0.698 60.580 61.300 -0.036 0.000 1.031 49 I CB 2.066 40.010 38.000 -0.094 0.000 1.235 49 I HN 0.754 nan 8.210 nan 0.000 0.423 50 G N 5.862 114.704 108.800 0.071 0.000 2.390 50 G HA2 0.491 4.451 3.960 -0.000 0.000 0.270 50 G HA3 0.491 4.451 3.960 -0.000 0.000 0.270 50 G C -0.258 174.788 174.900 0.244 0.000 1.211 50 G CA -0.325 44.862 45.100 0.146 0.000 0.842 50 G HN 0.629 nan 8.290 nan 0.000 0.519 51 V N 0.754 120.830 119.914 0.269 0.000 3.234 51 V HA 0.492 4.612 4.120 -0.000 0.000 0.317 51 V C 1.506 177.805 176.094 0.342 0.000 1.081 51 V CA -0.301 62.221 62.300 0.371 0.000 1.037 51 V CB 1.444 33.456 31.823 0.316 0.000 1.148 51 V HN 0.849 nan 8.190 nan 0.000 0.453 52 E N 1.185 121.594 120.200 0.349 0.000 2.086 52 E HA -0.283 4.067 4.350 -0.000 0.000 0.205 52 E C 2.119 178.722 176.600 0.004 0.000 1.027 52 E CA 2.736 59.138 56.400 0.003 0.000 0.830 52 E CB -0.267 29.459 29.700 0.044 0.000 0.751 52 E HN 1.041 nan 8.360 nan 0.000 0.456 53 S N -1.666 114.072 115.700 0.064 0.000 2.370 53 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 53 S C 1.759 176.374 174.600 0.023 0.000 1.033 53 S CA 1.516 59.730 58.200 0.024 0.000 1.011 53 S CB -0.087 63.114 63.200 0.002 0.000 0.852 53 S HN 0.612 nan 8.310 nan 0.000 0.457 54 G N 0.480 109.318 108.800 0.063 0.000 2.813 54 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.194 54 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.194 54 G C -0.375 174.577 174.900 0.087 0.000 1.010 54 G CA 0.017 45.158 45.100 0.069 0.000 0.771 54 G HN 0.489 nan 8.290 nan 0.000 0.485 55 D N 0.932 121.384 120.400 0.087 0.000 2.369 55 D HA 0.618 5.258 4.640 -0.000 0.000 0.241 55 D C 0.658 177.088 176.300 0.217 0.000 1.271 55 D CA 1.072 55.150 54.000 0.130 0.000 0.942 55 D CB 1.110 41.947 40.800 0.061 0.000 1.129 55 D HN 0.809 nan 8.370 nan 0.000 0.476 56 A N 0.090 123.060 122.820 0.250 0.000 2.414 56 A HA 0.648 4.968 4.320 -0.000 0.000 0.306 56 A C -0.330 177.301 177.584 0.078 0.000 1.054 56 A CA -0.809 51.321 52.037 0.155 0.000 0.724 56 A CB 0.895 19.941 19.000 0.076 0.000 1.267 56 A HN 0.515 nan 8.150 nan 0.000 0.418 57 I N -0.440 120.102 120.570 -0.046 0.000 2.577 57 I HA 0.856 5.026 4.170 -0.000 0.000 0.305 57 I C -0.848 175.114 176.117 -0.258 0.000 0.986 57 I CA -1.010 60.119 61.300 -0.285 0.000 1.189 57 I CB 1.740 39.502 38.000 -0.396 0.000 1.355 57 I HN 0.243 nan 8.210 nan 0.000 0.476 58 V N 4.091 123.750 119.914 -0.425 0.000 2.680 58 V HA 0.534 4.654 4.120 -0.000 0.000 0.309 58 V C -0.663 175.127 176.094 -0.506 0.000 1.052 58 V CA -0.365 61.749 62.300 -0.310 0.000 0.908 58 V CB 1.583 33.263 31.823 -0.237 0.000 1.001 58 V HN 0.569 nan 8.190 nan 0.000 0.431 59 F N 2.055 121.903 119.950 -0.171 0.000 2.561 59 F HA 0.623 5.150 4.527 0.000 0.000 0.321 59 F C 0.202 175.933 175.800 -0.115 0.000 1.065 59 F CA -0.954 56.963 58.000 -0.138 0.000 0.934 59 F CB 1.551 40.469 39.000 -0.135 0.000 1.215 59 F HN 0.664 nan 8.300 nan 0.000 0.471 60 D N 0.290 120.751 120.400 0.102 0.000 2.478 60 D HA 0.174 4.814 4.640 -0.000 0.000 0.263 60 D C 0.624 176.968 176.300 0.074 0.000 1.153 60 D CA -0.729 53.297 54.000 0.042 0.000 1.038 60 D CB 0.746 41.550 40.800 0.007 0.000 1.120 60 D HN 0.668 nan 8.370 nan 0.000 0.564 61 K N -0.319 120.109 120.400 0.046 0.000 2.442 61 K HA -0.160 4.160 4.320 -0.000 0.000 0.199 61 K C 0.327 176.941 176.600 0.024 0.000 1.044 61 K CA 1.253 57.564 56.287 0.039 0.000 0.941 61 K CB -0.651 31.854 32.500 0.008 0.000 0.759 61 K HN 0.334 nan 8.250 nan 0.000 0.472 62 N N 0.444 119.162 118.700 0.029 0.000 2.251 62 N HA 0.232 4.972 4.740 -0.000 0.000 0.217 62 N C -0.448 175.085 175.510 0.037 0.000 1.124 62 N CA 0.308 53.369 53.050 0.019 0.000 0.843 62 N CB 1.022 39.517 38.487 0.014 0.000 1.024 62 N HN 0.339 nan 8.380 nan 0.000 0.501 63 A N 0.158 123.016 122.820 0.065 0.000 2.860 63 A HA -0.204 4.116 4.320 -0.000 0.000 0.267 63 A C -0.105 177.625 177.584 0.243 0.000 1.421 63 A CA 0.846 52.941 52.037 0.097 0.000 0.831 63 A CB -1.342 17.645 19.000 -0.022 0.000 1.041 63 A HN 0.273 nan 8.150 nan 0.000 0.623 64 Q N 0.056 119.967 119.800 0.185 0.000 2.271 64 Q HA 0.441 4.781 4.340 -0.000 0.000 0.258 64 Q C 0.445 176.449 176.000 0.007 0.000 0.936 64 Q CA -0.388 55.477 55.803 0.104 0.000 0.909 64 Q CB 1.054 29.810 28.738 0.031 0.000 1.253 64 Q HN 0.627 nan 8.270 nan 0.000 0.440 65 R N 1.696 122.093 120.500 -0.171 0.000 2.590 65 R HA 0.279 4.619 4.340 -0.000 0.000 0.274 65 R C 0.074 176.188 176.300 -0.309 0.000 1.061 65 R CA 0.072 55.865 56.100 -0.511 0.000 1.081 65 R CB 0.464 30.440 30.300 -0.540 0.000 0.984 65 R HN 0.504 nan 8.270 nan 0.000 0.448 66 I N 3.357 123.721 120.570 -0.343 0.000 2.336 66 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 66 I C 1.420 177.419 176.117 -0.197 0.000 0.991 66 I CA -0.339 60.840 61.300 -0.202 0.000 1.227 66 I CB 1.803 39.695 38.000 -0.181 0.000 1.366 66 I HN 0.536 nan 8.210 nan 0.000 0.466 67 V N 3.146 122.987 119.914 -0.122 0.000 2.685 67 V HA 0.429 4.549 4.120 -0.000 0.000 0.244 67 V C 0.768 176.844 176.094 -0.032 0.000 1.054 67 V CA 0.483 62.723 62.300 -0.100 0.000 1.076 67 V CB -0.081 31.698 31.823 -0.072 0.000 0.725 67 V HN 0.683 nan 8.190 nan 0.000 0.467 68 A N -0.649 122.177 122.820 0.010 0.000 2.427 68 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 68 A C -1.652 176.010 177.584 0.129 0.000 1.036 68 A CA -0.454 51.614 52.037 0.053 0.000 0.701 68 A CB 1.498 20.515 19.000 0.029 0.000 1.250 68 A HN 0.649 nan 8.150 nan 0.000 0.412 69 Y N 2.004 122.289 120.300 -0.024 0.000 2.298 69 Y HA 0.437 4.986 4.550 -0.000 0.000 0.322 69 Y C -0.223 175.672 175.900 -0.008 0.000 1.138 69 Y CA -0.462 57.627 58.100 -0.019 0.000 1.127 69 Y CB 1.330 39.775 38.460 -0.026 0.000 1.178 69 Y HN 0.769 nan 8.280 nan 0.000 0.428 70 K N 5.007 125.212 120.400 -0.326 0.000 2.451 70 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 70 K C 0.189 176.627 176.600 -0.270 0.000 1.020 70 K CA 0.006 56.146 56.287 -0.245 0.000 1.008 70 K CB 0.504 32.870 32.500 -0.223 0.000 0.917 70 K HN 0.859 nan 8.250 nan 0.000 0.478 71 E N 3.888 124.046 120.200 -0.071 0.000 2.829 71 E HA -0.192 4.158 4.350 -0.000 0.000 0.264 71 E C -1.044 175.539 176.600 -0.027 0.000 0.922 71 E CA 0.962 57.364 56.400 0.003 0.000 0.960 71 E CB 0.473 30.183 29.700 0.016 0.000 0.918 71 E HN 0.456 nan 8.360 nan 0.000 0.497 72 K N 2.514 122.951 120.400 0.062 0.000 2.498 72 K HA 0.373 4.693 4.320 -0.000 0.000 0.254 72 K C -1.583 175.077 176.600 0.100 0.000 0.933 72 K CA -0.671 55.653 56.287 0.063 0.000 0.806 72 K CB 1.915 34.470 32.500 0.091 0.000 1.301 72 K HN 0.446 nan 8.250 nan 0.000 0.432 73 S N 0.914 116.656 115.700 0.069 0.000 2.677 73 S HA 0.716 5.186 4.470 -0.000 0.000 0.304 73 S C -1.433 173.204 174.600 0.062 0.000 1.108 73 S CA -0.730 57.511 58.200 0.068 0.000 0.944 73 S CB 2.007 65.237 63.200 0.050 0.000 1.127 73 S HN 0.329 nan 8.310 nan 0.000 0.511 74 V N 1.963 121.912 119.914 0.060 0.000 2.777 74 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 74 V C -0.924 175.194 176.094 0.040 0.000 1.112 74 V CA -0.857 61.473 62.300 0.050 0.000 0.917 74 V CB 2.045 33.904 31.823 0.060 0.000 1.018 74 V HN 0.704 nan 8.190 nan 0.000 0.426 75 K N 3.684 124.101 120.400 0.028 0.000 2.264 75 K HA 0.757 5.077 4.320 -0.000 0.000 0.277 75 K C 0.122 176.731 176.600 0.015 0.000 1.067 75 K CA 0.107 56.405 56.287 0.019 0.000 0.900 75 K CB 0.957 33.465 32.500 0.014 0.000 1.124 75 K HN 0.910 nan 8.250 nan 0.000 0.469 76 A N 3.000 125.826 122.820 0.011 0.000 2.280 76 A HA 0.168 4.488 4.320 -0.000 0.000 0.268 76 A C 1.194 178.774 177.584 -0.006 0.000 1.111 76 A CA 0.004 52.044 52.037 0.004 0.000 0.814 76 A CB 0.219 19.218 19.000 -0.003 0.000 1.093 76 A HN 0.963 nan 8.150 nan 0.000 0.498 77 E N -0.421 119.774 120.200 -0.010 0.000 2.051 77 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 77 E C 1.127 177.707 176.600 -0.032 0.000 0.991 77 E CA 1.767 58.158 56.400 -0.015 0.000 0.799 77 E CB -0.209 29.486 29.700 -0.009 0.000 0.748 77 E HN 0.776 nan 8.360 nan 0.000 0.449 78 D N -0.938 119.428 120.400 -0.057 0.000 2.315 78 D HA -0.139 4.501 4.640 -0.000 0.000 0.211 78 D C 1.230 177.501 176.300 -0.050 0.000 0.977 78 D CA 1.872 55.825 54.000 -0.078 0.000 0.894 78 D CB -0.279 40.448 40.800 -0.121 0.000 0.910 78 D HN 0.486 nan 8.370 nan 0.000 0.490 79 G N -0.976 107.805 108.800 -0.032 0.000 2.194 79 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 79 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 79 G C 0.351 175.241 174.900 -0.016 0.000 0.987 79 G CA 0.476 45.564 45.100 -0.020 0.000 0.635 79 G HN 0.754 nan 8.290 nan 0.000 0.520 80 S N -0.263 115.424 115.700 -0.023 0.000 2.580 80 S HA 0.691 5.160 4.470 -0.000 0.000 0.274 80 S C 0.150 174.749 174.600 -0.001 0.000 1.329 80 S CA -0.227 57.964 58.200 -0.016 0.000 1.036 80 S CB 2.548 65.730 63.200 -0.030 0.000 0.919 80 S HN 1.004 nan 8.310 nan 0.000 0.515 81 V N 2.204 122.124 119.914 0.009 0.000 2.483 81 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 81 V C 0.326 176.444 176.094 0.040 0.000 1.035 81 V CA -0.635 61.680 62.300 0.024 0.000 0.896 81 V CB 1.639 33.477 31.823 0.025 0.000 0.986 81 V HN 1.006 nan 8.190 nan 0.000 0.447 82 S N 3.669 119.404 115.700 0.059 0.000 2.475 82 S HA 0.790 5.260 4.470 -0.000 0.000 0.298 82 S C -0.909 173.751 174.600 0.101 0.000 1.119 82 S CA -0.451 57.806 58.200 0.096 0.000 1.085 82 S CB 1.326 64.598 63.200 0.119 0.000 1.028 82 S HN 0.501 nan 8.310 nan 0.000 0.489 83 V N 4.908 124.892 119.914 0.116 0.000 2.638 83 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 83 V C -0.825 175.336 176.094 0.112 0.000 1.052 83 V CA -0.677 61.687 62.300 0.106 0.000 0.885 83 V CB 1.880 33.753 31.823 0.085 0.000 0.999 83 V HN 0.727 nan 8.190 nan 0.000 0.424 84 V N 3.995 123.985 119.914 0.128 0.000 2.709 84 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 84 V C -0.638 175.579 176.094 0.205 0.000 1.062 84 V CA -0.435 61.933 62.300 0.113 0.000 0.901 84 V CB 1.853 33.701 31.823 0.042 0.000 1.003 84 V HN 0.954 nan 8.190 nan 0.000 0.425 85 Q N 2.718 122.614 119.800 0.159 0.000 2.295 85 Q HA 0.654 4.994 4.340 -0.000 0.000 0.268 85 Q C -2.332 173.752 176.000 0.139 0.000 1.010 85 Q CA -0.390 55.533 55.803 0.200 0.000 0.856 85 Q CB 2.741 31.551 28.738 0.119 0.000 1.349 85 Q HN 0.576 nan 8.270 nan 0.000 0.412 86 V N 3.175 123.191 119.914 0.170 0.000 2.444 86 V HA 0.508 4.628 4.120 -0.000 0.000 0.294 86 V C -0.728 175.420 176.094 0.090 0.000 1.022 86 V CA -0.564 61.791 62.300 0.092 0.000 0.850 86 V CB 1.688 33.533 31.823 0.036 0.000 0.992 86 V HN 0.761 nan 8.190 nan 0.000 0.426 87 E N 3.612 123.864 120.200 0.088 0.000 2.241 87 E HA 0.449 4.799 4.350 -0.000 0.000 0.263 87 E C -0.374 176.295 176.600 0.116 0.000 0.882 87 E CA -0.590 55.860 56.400 0.083 0.000 0.769 87 E CB 0.915 30.659 29.700 0.073 0.000 1.185 87 E HN 0.741 nan 8.360 nan 0.000 0.415 88 N N 2.914 121.668 118.700 0.090 0.000 2.754 88 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 88 N C 0.338 175.939 175.510 0.151 0.000 1.093 88 N CA 1.280 54.403 53.050 0.122 0.000 0.699 88 N CB -1.128 37.452 38.487 0.154 0.000 1.016 88 N HN 0.893 nan 8.380 nan 0.000 0.552 89 G N -2.106 106.685 108.800 -0.015 0.000 2.160 89 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 89 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 89 G C -0.188 174.352 174.900 -0.599 0.000 1.008 89 G CA 0.486 45.419 45.100 -0.277 0.000 0.724 89 G HN 0.458 nan 8.290 nan 0.000 0.514 90 F N -1.452 118.469 119.950 -0.050 0.000 2.608 90 F HA 0.559 5.087 4.527 0.000 0.000 0.309 90 F C 0.400 176.181 175.800 -0.031 0.000 1.103 90 F CA -1.106 56.868 58.000 -0.043 0.000 0.954 90 F CB 1.682 40.669 39.000 -0.021 0.000 1.267 90 F HN 0.063 nan 8.300 nan 0.000 0.444 91 M N 3.796 123.481 119.600 0.142 0.000 2.427 91 M HA 0.053 4.533 4.480 -0.000 0.000 0.345 91 M C 0.876 177.234 176.300 0.097 0.000 1.653 91 M CA 0.164 55.509 55.300 0.076 0.000 1.138 91 M CB 0.660 33.281 32.600 0.036 0.000 1.995 91 M HN 0.735 nan 8.290 nan 0.000 0.459 92 K N 4.129 124.579 120.400 0.084 0.000 2.098 92 K HA 0.114 4.434 4.320 -0.000 0.000 0.203 92 K C -0.256 176.382 176.600 0.063 0.000 1.051 92 K CA 1.400 57.731 56.287 0.073 0.000 0.957 92 K CB 0.550 33.092 32.500 0.070 0.000 0.738 92 K HN 0.778 nan 8.250 nan 0.000 0.447 93 Q N -1.062 118.778 119.800 0.066 0.000 2.359 93 Q HA 0.560 4.900 4.340 -0.000 0.000 0.274 93 Q C -0.842 175.195 176.000 0.061 0.000 1.074 93 Q CA -0.573 55.270 55.803 0.067 0.000 0.810 93 Q CB 2.423 31.204 28.738 0.072 0.000 1.342 93 Q HN 0.370 nan 8.270 nan 0.000 0.427 94 G N 1.188 110.033 108.800 0.074 0.000 2.346 94 G HA2 0.048 4.008 3.960 -0.000 0.000 0.294 94 G HA3 0.048 4.008 3.960 -0.000 0.000 0.294 94 G C -1.701 173.260 174.900 0.101 0.000 1.294 94 G CA -0.765 44.372 45.100 0.062 0.000 0.962 94 G HN 0.796 nan 8.290 nan 0.000 0.508 95 H N -0.673 118.418 119.070 0.036 0.000 2.949 95 H HA 0.750 5.306 4.556 -0.000 0.000 0.356 95 H C -0.243 175.099 175.328 0.024 0.000 1.212 95 H CA -0.882 55.188 56.048 0.036 0.000 1.136 95 H CB 1.117 30.904 29.762 0.042 0.000 1.869 95 H HN 0.706 nan 8.280 nan 0.000 0.556 96 R N -0.113 120.435 120.500 0.079 0.000 2.560 96 R HA 0.465 4.805 4.340 -0.000 0.000 0.270 96 R C 0.347 176.664 176.300 0.029 0.000 1.074 96 R CA 0.419 56.517 56.100 -0.003 0.000 1.140 96 R CB 0.709 31.029 30.300 0.033 0.000 1.073 96 R HN 1.022 nan 8.270 nan 0.000 0.527 97 G N 0.806 109.546 108.800 -0.099 0.000 2.500 97 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 97 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 97 G C -1.375 173.402 174.900 -0.204 0.000 1.283 97 G CA -0.793 44.228 45.100 -0.132 0.000 0.960 97 G HN 0.577 nan 8.290 nan 0.000 0.528 98 W N 0.399 121.740 121.300 0.068 0.000 2.251 98 W HA 0.516 5.176 4.660 0.000 0.000 0.327 98 W C 1.623 178.178 176.519 0.059 0.000 1.361 98 W CA -0.379 56.996 57.345 0.049 0.000 1.234 98 W CB 0.413 29.916 29.460 0.072 0.000 1.212 98 W HN 0.423 nan 8.180 nan 0.000 0.557 99 L N 4.448 125.795 121.223 0.206 0.000 2.592 99 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 99 L C 0.397 177.361 176.870 0.155 0.000 1.127 99 L CA -0.078 54.815 54.840 0.089 0.000 0.884 99 L CB -0.700 41.327 42.059 -0.053 0.000 1.065 99 L HN 0.278 nan 8.230 nan 0.000 0.457 100 V N -4.432 115.604 119.914 0.204 0.000 2.769 100 V HA 0.469 4.589 4.120 -0.000 0.000 0.312 100 V C -0.832 175.333 176.094 0.118 0.000 1.061 100 V CA -1.067 61.309 62.300 0.126 0.000 0.931 100 V CB 2.264 34.130 31.823 0.072 0.000 1.010 100 V HN -0.069 nan 8.190 nan 0.000 0.433 101 D N 2.342 122.785 120.400 0.072 0.000 2.339 101 D HA 0.334 4.974 4.640 -0.000 0.000 0.256 101 D C 0.652 176.940 176.300 -0.020 0.000 1.214 101 D CA 0.215 54.249 54.000 0.056 0.000 0.877 101 D CB 0.950 41.785 40.800 0.058 0.000 1.111 101 D HN 0.624 nan 8.370 nan 0.000 0.478 102 L N 2.557 123.750 121.223 -0.051 0.000 2.470 102 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 102 L C 2.225 179.074 176.870 -0.035 0.000 1.071 102 L CA 0.615 55.374 54.840 -0.135 0.000 0.850 102 L CB -0.218 41.658 42.059 -0.305 0.000 1.040 102 L HN 0.497 nan 8.230 nan 0.000 0.475 103 T N -3.075 111.514 114.554 0.058 0.000 2.953 103 T HA 0.354 4.704 4.350 -0.000 0.000 0.247 103 T C 1.388 176.119 174.700 0.052 0.000 1.029 103 T CA 0.644 62.813 62.100 0.115 0.000 1.144 103 T CB 0.187 69.201 68.868 0.242 0.000 0.870 103 T HN 0.396 nan 8.240 nan 0.000 0.446 104 G N 1.443 110.292 108.800 0.082 0.000 2.527 104 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.262 104 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.262 104 G C 0.569 175.538 174.900 0.115 0.000 1.153 104 G CA 0.340 45.488 45.100 0.081 0.000 0.954 104 G HN 0.442 nan 8.290 nan 0.000 0.552 105 E N -0.301 119.934 120.200 0.058 0.000 2.371 105 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 105 E C 0.860 177.416 176.600 -0.074 0.000 1.012 105 E CA -0.022 56.368 56.400 -0.015 0.000 0.860 105 E CB 0.062 29.774 29.700 0.020 0.000 0.811 105 E HN 0.246 nan 8.360 nan 0.000 0.502 106 L N 2.231 123.455 121.223 0.001 0.000 2.356 106 L HA 0.121 4.461 4.340 -0.000 0.000 0.282 106 L C -0.361 176.616 176.870 0.179 0.000 1.132 106 L CA -0.224 54.658 54.840 0.069 0.000 0.923 106 L CB 0.341 42.427 42.059 0.045 0.000 1.278 106 L HN -0.226 nan 8.230 nan 0.000 0.436 107 V N 1.174 121.150 119.914 0.103 0.000 3.113 107 V HA 0.962 5.082 4.120 -0.000 0.000 0.316 107 V C 0.794 176.943 176.094 0.092 0.000 1.125 107 V CA -0.308 62.070 62.300 0.130 0.000 1.026 107 V CB 1.206 33.089 31.823 0.100 0.000 1.080 107 V HN 0.809 nan 8.190 nan 0.000 0.444 108 G N -0.109 108.736 108.800 0.075 0.000 2.147 108 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G C 0.133 175.029 174.900 -0.006 0.000 1.005 108 G CA 0.147 45.268 45.100 0.035 0.000 0.713 108 G HN 1.171 nan 8.290 nan 0.000 0.515 109 C N -0.182 119.096 119.300 -0.038 0.000 2.349 109 C HA 0.829 5.289 4.460 -0.000 0.000 0.361 109 C C 1.005 175.862 174.990 -0.220 0.000 1.189 109 C CA -0.217 58.727 59.018 -0.123 0.000 2.155 109 C CB 1.908 29.539 27.740 -0.182 0.000 2.336 109 C HN 0.464 nan 8.230 nan 0.000 0.540 110 S N 1.784 117.362 115.700 -0.203 0.000 2.060 110 S HA 0.274 4.744 4.470 -0.000 0.000 0.156 110 S C -2.726 171.801 174.600 -0.122 0.000 1.690 110 S CA -0.397 57.698 58.200 -0.175 0.000 1.238 110 S CB 0.101 63.203 63.200 -0.162 0.000 1.150 110 S HN 0.589 nan 8.310 nan 0.000 0.437 111 P HA -0.070 nan 4.420 nan 0.000 0.260 111 P C 0.149 177.397 177.300 -0.086 0.000 1.172 111 P CA 0.119 63.022 63.100 -0.328 0.000 0.760 111 P CB 0.348 31.535 31.700 -0.856 0.000 0.773 112 V N 5.773 125.659 119.914 -0.047 0.000 2.493 112 V HA -0.056 4.064 4.120 -0.000 0.000 0.292 112 V C 1.242 177.321 176.094 -0.025 0.000 1.016 112 V CA 0.640 62.872 62.300 -0.113 0.000 1.097 112 V CB 0.726 32.364 31.823 -0.307 0.000 0.947 112 V HN 0.427 nan 8.190 nan 0.000 0.479 113 V N 6.401 126.319 119.914 0.006 0.000 2.992 113 V HA 0.602 4.722 4.120 -0.000 0.000 0.250 113 V C 0.798 176.891 176.094 -0.002 0.000 1.090 113 V CA 1.337 63.640 62.300 0.005 0.000 1.101 113 V CB 0.252 32.069 31.823 -0.009 0.000 0.743 113 V HN 1.336 nan 8.190 nan 0.000 0.468 114 A N -0.583 122.255 122.820 0.030 0.000 2.515 114 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 114 A C -1.173 176.481 177.584 0.117 0.000 1.065 114 A CA -0.439 51.622 52.037 0.041 0.000 0.641 114 A CB 1.140 20.135 19.000 -0.008 0.000 1.306 114 A HN 0.232 nan 8.150 nan 0.000 0.441 115 E N -0.252 120.026 120.200 0.130 0.000 2.256 115 E HA 0.694 5.044 4.350 -0.000 0.000 0.268 115 E C -2.078 174.694 176.600 0.287 0.000 0.877 115 E CA -0.426 56.079 56.400 0.176 0.000 0.757 115 E CB 1.629 31.360 29.700 0.051 0.000 1.183 115 E HN 0.896 nan 8.360 nan 0.000 0.418 116 F N 2.440 122.488 119.950 0.162 0.000 2.635 116 F HA 0.445 4.972 4.527 0.000 0.000 0.314 116 F C 0.405 176.303 175.800 0.163 0.000 1.119 116 F CA 0.305 58.373 58.000 0.114 0.000 1.000 116 F CB 1.868 40.889 39.000 0.035 0.000 1.278 116 F HN 0.598 nan 8.300 nan 0.000 0.446 117 G N 2.709 111.069 108.800 -0.734 0.000 2.258 117 G HA2 0.134 4.094 3.960 -0.000 0.000 0.274 117 G HA3 0.134 4.094 3.960 -0.000 0.000 0.274 117 G C 1.157 175.903 174.900 -0.257 0.000 1.021 117 G CA 1.120 45.904 45.100 -0.526 0.000 0.798 117 G HN 2.442 nan 8.290 nan 0.000 0.507 118 G N -1.842 106.807 108.800 -0.251 0.000 2.132 118 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.234 118 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.234 118 G C -0.002 174.541 174.900 -0.594 0.000 0.989 118 G CA 0.725 45.605 45.100 -0.366 0.000 0.676 118 G HN 1.429 nan 8.290 nan 0.000 0.522 119 H N -0.549 118.439 119.070 -0.136 0.000 2.806 119 H HA 0.466 5.022 4.556 0.000 0.000 0.367 119 H C 0.217 175.433 175.328 -0.187 0.000 1.136 119 H CA -0.724 55.156 56.048 -0.280 0.000 1.178 119 H CB 1.357 30.715 29.762 -0.674 0.000 1.718 119 H HN 0.239 nan 8.280 nan 0.000 0.540 120 R N 1.704 122.112 120.500 -0.153 0.000 2.404 120 R HA 0.338 4.678 4.340 -0.000 0.000 0.291 120 R C -0.876 175.291 176.300 -0.222 0.000 1.025 120 R CA -0.433 55.539 56.100 -0.214 0.000 0.991 120 R CB 0.948 30.893 30.300 -0.592 0.000 1.053 120 R HN 0.453 nan 8.270 nan 0.000 0.479 121 Y N 0.172 120.480 120.300 0.013 0.000 2.393 121 Y HA 0.441 4.991 4.550 -0.000 0.000 0.341 121 Y C 0.302 176.292 175.900 0.149 0.000 0.988 121 Y CA -0.754 57.428 58.100 0.137 0.000 1.078 121 Y CB 2.082 40.587 38.460 0.076 0.000 1.203 121 Y HN 0.637 nan 8.280 nan 0.000 0.453 122 A N 1.789 124.829 122.820 0.367 0.000 2.286 122 A HA 0.603 4.923 4.320 -0.000 0.000 0.286 122 A C 0.190 177.836 177.584 0.104 0.000 1.097 122 A CA -0.385 51.804 52.037 0.253 0.000 0.821 122 A CB 0.160 19.248 19.000 0.148 0.000 1.076 122 A HN 0.783 nan 8.150 nan 0.000 0.490 123 S N 0.343 116.053 115.700 0.017 0.000 2.652 123 S HA 0.812 5.282 4.470 -0.000 0.000 0.267 123 S C 0.733 175.313 174.600 -0.034 0.000 1.201 123 S CA 0.174 58.359 58.200 -0.026 0.000 0.996 123 S CB 0.610 63.762 63.200 -0.080 0.000 1.054 123 S HN 2.694 nan 8.310 nan 0.000 0.561 124 G N -0.159 108.627 108.800 -0.024 0.000 2.472 124 G HA2 0.065 4.025 3.960 -0.000 0.000 0.205 124 G HA3 0.065 4.025 3.960 -0.000 0.000 0.205 124 G C -0.728 174.169 174.900 -0.006 0.000 1.270 124 G CA -0.166 44.925 45.100 -0.015 0.000 0.974 124 G HN 1.215 nan 8.290 nan 0.000 0.542 125 M N 0.627 120.222 119.600 -0.007 0.000 2.157 125 M HA 0.691 5.171 4.480 -0.000 0.000 0.354 125 M C -0.442 175.853 176.300 -0.008 0.000 1.170 125 M CA -0.547 54.749 55.300 -0.006 0.000 1.060 125 M CB 1.509 34.107 32.600 -0.003 0.000 1.615 125 M HN 0.754 nan 8.290 nan 0.000 0.460 126 V N 7.532 127.439 119.914 -0.013 0.000 2.378 126 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 126 V C -0.272 175.810 176.094 -0.020 0.000 1.016 126 V CA -0.563 61.728 62.300 -0.014 0.000 0.840 126 V CB 1.169 32.978 31.823 -0.022 0.000 0.994 126 V HN 0.798 nan 8.190 nan 0.000 0.431 127 I N 5.166 125.732 120.570 -0.007 0.000 2.336 127 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 127 I C -0.420 175.697 176.117 0.001 0.000 0.991 127 I CA -0.653 60.649 61.300 0.003 0.000 1.227 127 I CB 1.943 39.956 38.000 0.021 0.000 1.366 127 I HN 0.270 nan 8.210 nan 0.000 0.466 128 V N 6.004 125.910 119.914 -0.013 0.000 2.347 128 V HA 0.496 4.616 4.120 -0.000 0.000 0.280 128 V C 0.107 176.241 176.094 0.066 0.000 1.021 128 V CA -0.032 62.259 62.300 -0.016 0.000 0.847 128 V CB 1.306 33.044 31.823 -0.142 0.000 0.990 128 V HN 0.879 nan 8.190 nan 0.000 0.444 129 T N 2.776 117.417 114.554 0.145 0.000 2.626 129 T HA 0.870 5.220 4.350 -0.000 0.000 0.299 129 T C -0.274 174.543 174.700 0.194 0.000 1.181 129 T CA 0.461 62.653 62.100 0.153 0.000 1.053 129 T CB 1.613 70.536 68.868 0.092 0.000 1.566 129 T HN 1.576 nan 8.240 nan 0.000 0.486 130 G N 0.952 109.822 108.800 0.117 0.000 2.343 130 G HA2 0.108 4.068 3.960 -0.000 0.000 0.465 130 G HA3 0.108 4.068 3.960 -0.000 0.000 0.465 130 G C -0.799 174.123 174.900 0.037 0.000 1.282 130 G CA -0.208 44.933 45.100 0.068 0.000 0.996 130 G HN 0.813 nan 8.290 nan 0.000 0.521 131 K N 0.955 121.350 120.400 -0.009 0.000 2.149 131 K HA 0.166 4.486 4.320 -0.000 0.000 0.244 131 K C 1.405 178.005 176.600 0.001 0.000 1.369 131 K CA 0.884 57.160 56.287 -0.019 0.000 1.368 131 K CB -1.140 31.326 32.500 -0.056 0.000 0.757 131 K HN 1.740 nan 8.250 nan 0.000 0.494 132 G N 3.419 112.231 108.800 0.020 0.000 3.291 132 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.224 132 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.224 132 G C 0.308 175.228 174.900 0.033 0.000 1.178 132 G CA 0.619 45.738 45.100 0.031 0.000 0.862 132 G HN 1.116 nan 8.290 nan 0.000 0.546 133 N N -1.599 117.127 118.700 0.044 0.000 2.678 133 N HA -0.307 4.433 4.740 -0.000 0.000 0.250 133 N C 1.368 176.916 175.510 0.064 0.000 1.136 133 N CA 0.746 53.823 53.050 0.045 0.000 0.757 133 N CB -0.738 37.762 38.487 0.022 0.000 1.135 133 N HN 0.895 nan 8.380 nan 0.000 0.565 134 S N -0.976 114.777 115.700 0.089 0.000 2.136 134 S HA 0.316 4.786 4.470 -0.000 0.000 0.205 134 S C 1.089 175.813 174.600 0.207 0.000 1.346 134 S CA 0.348 58.617 58.200 0.115 0.000 1.084 134 S CB 0.072 63.315 63.200 0.071 0.000 0.767 134 S HN 0.337 nan 8.310 nan 0.000 0.423 135 G N -0.115 108.897 108.800 0.355 0.000 4.829 135 G HA2 0.402 4.362 3.960 -0.000 0.000 0.320 135 G HA3 0.402 4.362 3.960 -0.000 0.000 0.320 135 G C 0.260 175.386 174.900 0.376 0.000 1.445 135 G CA -0.671 44.665 45.100 0.393 0.000 1.151 135 G HN 0.546 nan 8.290 nan 0.000 0.572 136 K N -0.243 120.325 120.400 0.280 0.000 2.103 136 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 136 K C 2.484 179.093 176.600 0.014 0.000 1.052 136 K CA 1.274 57.626 56.287 0.107 0.000 0.945 136 K CB 0.088 32.666 32.500 0.129 0.000 0.722 136 K HN 0.247 nan 8.250 nan 0.000 0.443 137 T N 1.561 116.173 114.554 0.097 0.000 2.708 137 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 137 T C -1.104 173.701 174.700 0.176 0.000 1.037 137 T CA 1.172 63.353 62.100 0.135 0.000 1.146 137 T CB -0.681 68.295 68.868 0.180 0.000 0.865 137 T HN 0.094 nan 8.240 nan 0.000 0.435 138 P HA 0.009 nan 4.420 nan 0.000 0.219 138 P C 1.651 178.943 177.300 -0.015 0.000 1.150 138 P CA 0.465 63.654 63.100 0.149 0.000 0.814 138 P CB -0.092 31.771 31.700 0.272 0.000 0.787 139 L N 0.427 121.562 121.223 -0.147 0.000 2.056 139 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 139 L C 2.085 178.733 176.870 -0.371 0.000 1.078 139 L CA 2.050 56.655 54.840 -0.391 0.000 0.749 139 L CB -1.122 40.438 42.059 -0.832 0.000 0.901 139 L HN -0.056 nan 8.230 nan 0.000 0.433 140 V N -2.836 116.891 119.914 -0.312 0.000 2.490 140 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 140 V C 2.515 178.348 176.094 -0.436 0.000 1.061 140 V CA 1.440 63.527 62.300 -0.355 0.000 1.064 140 V CB -1.193 30.447 31.823 -0.306 0.000 0.670 140 V HN 0.447 nan 8.190 nan 0.000 0.461 141 H N 0.947 119.870 119.070 -0.246 0.000 2.395 141 H HA 0.156 4.712 4.556 0.000 0.000 0.299 141 H C 2.516 177.602 175.328 -0.403 0.000 1.070 141 H CA 1.850 57.726 56.048 -0.286 0.000 1.356 141 H CB -0.160 29.568 29.762 -0.056 0.000 1.401 141 H HN 0.582 nan 8.280 nan 0.000 0.524 142 A N 0.941 123.638 122.820 -0.205 0.000 1.930 142 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 142 A C 2.655 179.991 177.584 -0.414 0.000 1.175 142 A CA 0.723 52.604 52.037 -0.260 0.000 0.627 142 A CB -0.767 18.097 19.000 -0.227 0.000 0.815 142 A HN 0.269 nan 8.150 nan 0.000 0.443 143 L N -0.747 120.204 121.223 -0.453 0.000 2.056 143 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 143 L C 2.785 179.296 176.870 -0.597 0.000 1.078 143 L CA 1.056 55.583 54.840 -0.521 0.000 0.749 143 L CB -0.620 41.169 42.059 -0.450 0.000 0.901 143 L HN 0.505 nan 8.230 nan 0.000 0.433 144 G N -0.892 107.476 108.800 -0.720 0.000 2.446 144 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 144 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 144 G C 1.494 175.880 174.900 -0.857 0.000 1.168 144 G CA 0.578 45.086 45.100 -0.988 0.000 0.771 144 G HN 0.286 nan 8.290 nan 0.000 0.551 145 E N 1.119 120.860 120.200 -0.765 0.000 2.051 145 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 145 E C 2.856 179.263 176.600 -0.322 0.000 0.991 145 E CA 1.208 57.449 56.400 -0.265 0.000 0.799 145 E CB -0.409 29.224 29.700 -0.112 0.000 0.748 145 E HN 0.266 nan 8.360 nan 0.000 0.449 146 A N 1.374 123.870 122.820 -0.540 0.000 1.877 146 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 146 A C 2.450 179.644 177.584 -0.651 0.000 1.186 146 A CA 1.409 52.935 52.037 -0.851 0.000 0.620 146 A CB -0.722 17.340 19.000 -1.564 0.000 0.822 146 A HN 0.316 nan 8.150 nan 0.000 0.443 147 L N -0.816 120.077 121.223 -0.551 0.000 2.313 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.214 147 L C 2.676 179.413 176.870 -0.222 0.000 1.119 147 L CA 0.648 55.268 54.840 -0.367 0.000 0.809 147 L CB -0.727 41.105 42.059 -0.379 0.000 0.933 147 L HN 0.494 nan 8.230 nan 0.000 0.449 148 G N -0.250 108.430 108.800 -0.199 0.000 2.408 148 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 148 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 148 G C 1.308 176.168 174.900 -0.066 0.000 1.150 148 G CA 0.824 45.872 45.100 -0.086 0.000 0.776 148 G HN 0.502 nan 8.290 nan 0.000 0.542 149 G N 0.625 109.375 108.800 -0.083 0.000 2.677 149 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.321 149 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.321 149 G C 1.271 176.168 174.900 -0.004 0.000 1.181 149 G CA 1.039 46.119 45.100 -0.033 0.000 0.965 149 G HN 0.530 nan 8.290 nan 0.000 0.548 150 K N 1.466 121.869 120.400 0.006 0.000 2.365 150 K HA 0.147 4.467 4.320 -0.000 0.000 0.197 150 K C 0.078 176.686 176.600 0.013 0.000 1.042 150 K CA 0.770 57.066 56.287 0.014 0.000 0.987 150 K CB 0.096 32.608 32.500 0.020 0.000 0.779 150 K HN 0.473 nan 8.250 nan 0.000 0.484 151 D N 1.008 121.412 120.400 0.008 0.000 2.326 151 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 151 D C -0.291 176.017 176.300 0.012 0.000 1.023 151 D CA -0.365 53.643 54.000 0.013 0.000 0.966 151 D CB 1.292 42.098 40.800 0.011 0.000 1.156 151 D HN -0.168 nan 8.370 nan 0.000 0.494 152 K N 0.380 120.777 120.400 -0.005 0.000 2.185 152 K HA 0.253 4.573 4.320 -0.000 0.000 0.271 152 K C -0.385 176.179 176.600 -0.059 0.000 1.013 152 K CA -0.572 55.680 56.287 -0.059 0.000 0.943 152 K CB 0.736 33.155 32.500 -0.134 0.000 0.998 152 K HN 0.406 nan 8.250 nan 0.000 0.468 153 Y N -0.858 119.362 120.300 -0.134 0.000 2.419 153 Y HA 0.632 5.182 4.550 -0.000 0.000 0.328 153 Y C -0.370 175.399 175.900 -0.217 0.000 1.162 153 Y CA -1.441 56.559 58.100 -0.167 0.000 1.174 153 Y CB 0.813 39.181 38.460 -0.153 0.000 1.228 153 Y HN 0.499 nan 8.280 nan 0.000 0.473 154 A N 1.647 124.359 122.820 -0.181 0.000 2.310 154 A HA 0.682 5.002 4.320 -0.000 0.000 0.299 154 A C -0.534 177.002 177.584 -0.081 0.000 1.147 154 A CA -0.612 51.250 52.037 -0.292 0.000 0.818 154 A CB 0.298 19.094 19.000 -0.341 0.000 1.096 154 A HN 0.814 nan 8.150 nan 0.000 0.495 155 T N 1.870 116.356 114.554 -0.113 0.000 2.815 155 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 155 T C -0.685 173.995 174.700 -0.034 0.000 1.000 155 T CA -0.248 61.846 62.100 -0.010 0.000 0.958 155 T CB 1.040 69.939 68.868 0.052 0.000 0.944 155 T HN 0.402 nan 8.240 nan 0.000 0.442 156 V N 5.166 125.079 119.914 -0.003 0.000 2.350 156 V HA 0.447 4.567 4.120 -0.000 0.000 0.276 156 V C 0.309 176.441 176.094 0.064 0.000 1.028 156 V CA -0.764 61.551 62.300 0.025 0.000 0.860 156 V CB 1.024 32.875 31.823 0.047 0.000 0.990 156 V HN 0.692 nan 8.190 nan 0.000 0.453 157 R N 4.203 124.685 120.500 -0.030 0.000 2.346 157 R HA 0.694 5.034 4.340 -0.000 0.000 0.311 157 R C -1.267 175.077 176.300 0.072 0.000 0.983 157 R CA -0.455 55.524 56.100 -0.202 0.000 0.880 157 R CB 1.891 31.678 30.300 -0.855 0.000 1.100 157 R HN 0.596 nan 8.270 nan 0.000 0.453 158 F N -0.015 119.957 119.950 0.037 0.000 2.650 158 F HA 0.372 4.899 4.527 -0.000 0.000 0.310 158 F C 0.260 176.120 175.800 0.099 0.000 1.112 158 F CA -0.224 57.785 58.000 0.015 0.000 0.986 158 F CB 1.928 40.686 39.000 -0.403 0.000 1.285 158 F HN 0.700 nan 8.300 nan 0.000 0.440 159 G N 3.430 111.734 108.800 -0.827 0.000 2.323 159 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.292 159 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.292 159 G C -0.584 174.116 174.900 -0.333 0.000 1.040 159 G CA 0.477 45.126 45.100 -0.751 0.000 0.942 159 G HN 0.590 nan 8.290 nan 0.000 0.506 160 E N -0.511 119.535 120.200 -0.258 0.000 2.293 160 E HA 0.368 4.718 4.350 -0.000 0.000 0.270 160 E C -2.414 173.954 176.600 -0.386 0.000 0.879 160 E CA -1.956 54.197 56.400 -0.412 0.000 0.756 160 E CB 2.408 31.650 29.700 -0.764 0.000 1.208 160 E HN 0.068 nan 8.360 nan 0.000 0.428 161 P HA 0.238 nan 4.420 nan 0.000 0.218 161 P C -0.486 176.697 177.300 -0.194 0.000 1.793 161 P CA 0.158 63.148 63.100 -0.184 0.000 0.941 161 P CB -0.027 31.595 31.700 -0.129 0.000 1.919 162 L N 0.000 121.061 121.223 -0.270 0.000 2.333 162 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 162 L C 0.817 177.697 176.870 0.016 0.000 1.014 162 L CA -1.155 53.576 54.840 -0.182 0.000 0.820 162 L CB 2.098 43.945 42.059 -0.354 0.000 1.352 162 L HN -0.003 nan 8.230 nan 0.000 0.421 163 S N -0.059 115.682 115.700 0.068 0.000 2.558 163 S HA 0.287 4.757 4.470 -0.000 0.000 0.288 163 S C 1.123 175.837 174.600 0.191 0.000 1.318 163 S CA 0.221 58.483 58.200 0.104 0.000 1.056 163 S CB 0.910 64.148 63.200 0.062 0.000 0.853 163 S HN 1.160 nan 8.310 nan 0.000 0.505 164 G N 1.204 110.085 108.800 0.135 0.000 2.189 164 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 164 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 164 G C -0.109 174.863 174.900 0.119 0.000 0.975 164 G CA 0.552 45.716 45.100 0.106 0.000 0.644 164 G HN 0.859 nan 8.290 nan 0.000 0.537 165 Y N 1.125 121.439 120.300 0.023 0.000 2.436 165 Y HA 0.352 4.902 4.550 -0.000 0.000 0.343 165 Y C 0.991 176.918 175.900 0.045 0.000 1.008 165 Y CA -0.224 57.895 58.100 0.031 0.000 1.241 165 Y CB 0.553 39.009 38.460 -0.006 0.000 1.153 165 Y HN 0.322 nan 8.280 nan 0.000 0.521 166 N N 1.334 120.135 118.700 0.168 0.000 2.479 166 N HA -0.022 4.718 4.740 -0.000 0.000 0.257 166 N C 0.523 176.181 175.510 0.248 0.000 1.232 166 N CA 0.633 53.806 53.050 0.205 0.000 0.920 166 N CB 0.778 39.401 38.487 0.226 0.000 1.105 166 N HN 0.675 nan 8.380 nan 0.000 0.444 167 T N -1.776 112.902 114.554 0.207 0.000 3.111 167 T HA 0.150 4.500 4.350 -0.000 0.000 0.284 167 T C -0.221 174.683 174.700 0.340 0.000 0.983 167 T CA -0.545 61.623 62.100 0.112 0.000 0.900 167 T CB -0.190 68.676 68.868 -0.003 0.000 1.132 167 T HN 0.462 nan 8.240 nan 0.000 0.531 168 D N 0.725 121.364 120.400 0.399 0.000 2.274 168 D HA 0.232 4.872 4.640 -0.000 0.000 0.239 168 D C 0.345 176.895 176.300 0.416 0.000 1.104 168 D CA -0.795 53.422 54.000 0.361 0.000 0.840 168 D CB 1.081 42.016 40.800 0.225 0.000 1.100 168 D HN 0.067 nan 8.370 nan 0.000 0.477 169 F N 4.784 124.901 119.950 0.279 0.000 2.202 169 F HA -0.218 4.309 4.527 0.000 0.000 0.301 169 F C 1.637 177.495 175.800 0.097 0.000 1.082 169 F CA 1.341 59.411 58.000 0.117 0.000 1.313 169 F CB 0.170 39.262 39.000 0.153 0.000 1.024 169 F HN 0.370 nan 8.300 nan 0.000 0.495 170 N N -0.035 118.806 118.700 0.234 0.000 2.331 170 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 170 N C 2.007 177.525 175.510 0.013 0.000 1.019 170 N CA 1.299 54.422 53.050 0.122 0.000 0.881 170 N CB -0.474 38.122 38.487 0.182 0.000 0.972 170 N HN 0.243 nan 8.380 nan 0.000 0.435 171 V N 0.870 120.812 119.914 0.047 0.000 2.453 171 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 171 V C 1.953 178.022 176.094 -0.042 0.000 1.048 171 V CA 0.887 63.206 62.300 0.031 0.000 1.049 171 V CB -0.596 31.280 31.823 0.088 0.000 0.672 171 V HN 0.125 nan 8.190 nan 0.000 0.457 172 F N 1.836 121.595 119.950 -0.319 0.000 2.069 172 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 172 F C 2.343 177.834 175.800 -0.515 0.000 1.113 172 F CA 2.303 59.978 58.000 -0.542 0.000 1.214 172 F CB -0.652 37.637 39.000 -1.184 0.000 0.978 172 F HN 0.111 nan 8.300 nan 0.000 0.474 173 V N -1.732 117.749 119.914 -0.722 0.000 2.515 173 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 173 V C 2.231 178.069 176.094 -0.427 0.000 1.058 173 V CA 2.260 64.156 62.300 -0.674 0.000 1.064 173 V CB -1.038 30.522 31.823 -0.437 0.000 0.675 173 V HN 0.450 nan 8.190 nan 0.000 0.461 174 D N 0.556 120.817 120.400 -0.233 0.000 2.144 174 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 174 D C 1.764 177.911 176.300 -0.255 0.000 0.984 174 D CA 1.767 55.710 54.000 -0.095 0.000 0.834 174 D CB -0.063 40.762 40.800 0.041 0.000 0.955 174 D HN 0.518 nan 8.370 nan 0.000 0.465 175 D N 0.285 120.524 120.400 -0.270 0.000 2.117 175 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 175 D C 2.212 178.311 176.300 -0.336 0.000 0.982 175 D CA 0.310 54.163 54.000 -0.245 0.000 0.828 175 D CB -0.057 40.640 40.800 -0.172 0.000 0.967 175 D HN 0.296 nan 8.370 nan 0.000 0.464 176 I N 1.320 121.580 120.570 -0.515 0.000 2.202 176 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 176 I C 2.508 178.376 176.117 -0.416 0.000 1.091 176 I CA 0.639 61.645 61.300 -0.491 0.000 1.368 176 I CB -1.426 36.171 38.000 -0.672 0.000 1.058 176 I HN -0.127 nan 8.210 nan 0.000 0.410 177 A N 1.199 123.693 122.820 -0.544 0.000 1.865 177 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 177 A C 2.577 179.832 177.584 -0.549 0.000 1.191 177 A CA 2.128 53.753 52.037 -0.686 0.000 0.623 177 A CB -0.789 17.447 19.000 -1.274 0.000 0.826 177 A HN 0.405 nan 8.150 nan 0.000 0.444 178 R N -0.322 119.882 120.500 -0.494 0.000 2.091 178 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 178 R C 2.259 178.493 176.300 -0.111 0.000 1.136 178 R CA 1.663 57.602 56.100 -0.267 0.000 0.959 178 R CB -0.491 29.707 30.300 -0.169 0.000 0.856 178 R HN 0.417 nan 8.270 nan 0.000 0.437 179 A N 1.116 123.882 122.820 -0.090 0.000 1.883 179 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 179 A C 2.264 179.897 177.584 0.082 0.000 1.186 179 A CA 1.805 53.873 52.037 0.051 0.000 0.624 179 A CB -0.510 18.477 19.000 -0.022 0.000 0.822 179 A HN 0.419 nan 8.150 nan 0.000 0.444 180 M N -0.843 118.763 119.600 0.010 0.000 2.296 180 M HA -0.019 4.461 4.480 -0.000 0.000 0.265 180 M C 1.799 178.232 176.300 0.223 0.000 1.064 180 M CA 0.988 56.364 55.300 0.126 0.000 1.109 180 M CB -0.330 32.322 32.600 0.087 0.000 1.396 180 M HN 0.337 nan 8.290 nan 0.000 0.430 181 L N -0.669 120.615 121.223 0.102 0.000 2.418 181 L HA -0.117 4.223 4.340 -0.000 0.000 0.218 181 L C 1.790 178.678 176.870 0.030 0.000 1.125 181 L CA 0.932 55.844 54.840 0.119 0.000 0.835 181 L CB -0.060 42.009 42.059 0.017 0.000 0.953 181 L HN 0.372 nan 8.230 nan 0.000 0.454 182 Q N -2.189 117.592 119.800 -0.031 0.000 2.157 182 Q HA 0.233 4.573 4.340 -0.000 0.000 0.235 182 Q C -0.479 175.210 176.000 -0.517 0.000 0.803 182 Q CA -0.017 55.625 55.803 -0.268 0.000 0.967 182 Q CB 1.270 29.761 28.738 -0.411 0.000 1.150 182 Q HN 0.391 nan 8.270 nan 0.000 0.482 183 H N -0.726 118.485 119.070 0.234 0.000 2.930 183 H HA 0.265 4.821 4.556 -0.000 0.000 0.371 183 H C -0.068 175.177 175.328 -0.138 0.000 1.169 183 H CA -0.475 55.631 56.048 0.098 0.000 1.157 183 H CB 1.917 31.678 29.762 -0.002 0.000 1.789 183 H HN -0.046 nan 8.280 nan 0.000 0.547 184 R N 1.310 121.451 120.500 -0.597 0.000 2.119 184 R HA 0.108 4.448 4.340 -0.000 0.000 0.222 184 R C -0.365 175.717 176.300 -0.363 0.000 1.088 184 R CA 0.666 56.143 56.100 -1.040 0.000 0.984 184 R CB 0.471 29.930 30.300 -1.402 0.000 0.884 184 R HN 0.223 nan 8.270 nan 0.000 0.447 185 V N 2.365 122.167 119.914 -0.186 0.000 2.407 185 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 185 V C -0.523 175.558 176.094 -0.022 0.000 1.018 185 V CA -0.632 61.606 62.300 -0.104 0.000 0.842 185 V CB 1.669 33.431 31.823 -0.101 0.000 0.996 185 V HN 0.105 nan 8.190 nan 0.000 0.426 186 I N 4.728 125.277 120.570 -0.035 0.000 2.545 186 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 186 I C -0.716 175.378 176.117 -0.039 0.000 1.040 186 I CA -0.964 60.329 61.300 -0.012 0.000 1.068 186 I CB 2.422 40.413 38.000 -0.014 0.000 1.251 186 I HN 0.252 nan 8.210 nan 0.000 0.424 187 V N 6.774 126.682 119.914 -0.010 0.000 2.495 187 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 187 V C -0.247 175.832 176.094 -0.025 0.000 1.031 187 V CA -0.474 61.782 62.300 -0.073 0.000 0.871 187 V CB 2.221 33.958 31.823 -0.144 0.000 0.988 187 V HN 0.467 nan 8.190 nan 0.000 0.432 188 I N 3.694 124.260 120.570 -0.006 0.000 2.382 188 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 188 I C -0.645 175.527 176.117 0.092 0.000 1.007 188 I CA -0.355 61.003 61.300 0.097 0.000 1.142 188 I CB 1.636 39.740 38.000 0.172 0.000 1.289 188 I HN 0.508 nan 8.210 nan 0.000 0.453 189 D N 5.849 126.325 120.400 0.126 0.000 2.411 189 D HA 0.221 4.861 4.640 -0.000 0.000 0.225 189 D C -0.332 176.092 176.300 0.206 0.000 1.156 189 D CA 0.683 54.777 54.000 0.156 0.000 0.874 189 D CB 0.814 41.758 40.800 0.240 0.000 1.034 189 D HN 0.533 nan 8.370 nan 0.000 0.502 190 S N 2.874 118.657 115.700 0.139 0.000 2.818 190 S HA -0.167 4.303 4.470 -0.000 0.000 0.848 190 S C 0.177 174.848 174.600 0.118 0.000 0.793 190 S CA -0.555 57.707 58.200 0.104 0.000 1.537 190 S CB -0.670 62.569 63.200 0.064 0.000 1.099 190 S HN 0.441 nan 8.310 nan 0.000 0.425 191 L N 5.481 126.769 121.223 0.109 0.000 2.640 191 L HA 0.337 4.677 4.340 -0.000 0.000 0.230 191 L C 2.035 178.970 176.870 0.109 0.000 1.123 191 L CA 1.311 56.234 54.840 0.138 0.000 0.900 191 L CB -0.400 41.739 42.059 0.133 0.000 1.146 191 L HN 0.792 nan 8.230 nan 0.000 0.484 192 K N 0.271 120.705 120.400 0.055 0.000 2.071 192 K HA -0.271 4.049 4.320 -0.000 0.000 0.217 192 K C 1.110 177.718 176.600 0.014 0.000 1.054 192 K CA 2.295 58.592 56.287 0.017 0.000 0.937 192 K CB 0.019 32.501 32.500 -0.029 0.000 0.719 192 K HN 0.257 nan 8.250 nan 0.000 0.454 193 N N 0.217 118.905 118.700 -0.020 0.000 2.398 193 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 193 N C 1.152 176.782 175.510 0.200 0.000 1.122 193 N CA 0.799 53.852 53.050 0.004 0.000 0.866 193 N CB 0.771 39.114 38.487 -0.241 0.000 0.970 193 N HN 0.349 nan 8.380 nan 0.000 0.462 194 V N -2.291 117.771 119.914 0.248 0.000 2.992 194 V HA 0.276 4.396 4.120 -0.000 0.000 0.250 194 V C 0.927 177.129 176.094 0.180 0.000 1.090 194 V CA 0.431 62.907 62.300 0.292 0.000 1.101 194 V CB 0.010 32.034 31.823 0.335 0.000 0.743 194 V HN -0.054 nan 8.190 nan 0.000 0.468 208 S N 4.623 120.284 115.700 -0.065 0.000 2.589 208 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 208 S C 0.974 175.542 174.600 -0.054 0.000 1.342 208 S CA -0.324 57.813 58.200 -0.105 0.000 1.005 208 S CB 1.361 64.424 63.200 -0.228 0.000 0.909 208 S HN 0.734 nan 8.310 nan 0.000 0.555 209 R N 1.000 121.479 120.500 -0.036 0.000 2.075 209 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 209 R C 2.586 178.933 176.300 0.078 0.000 1.126 209 R CA 1.277 57.410 56.100 0.055 0.000 0.963 209 R CB -1.122 29.201 30.300 0.039 0.000 0.858 209 R HN 0.873 nan 8.270 nan 0.000 0.435 210 G N 0.672 109.446 108.800 -0.043 0.000 2.418 210 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 210 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 210 G C 1.532 176.452 174.900 0.034 0.000 1.158 210 G CA 0.806 45.918 45.100 0.020 0.000 0.771 210 G HN 0.407 nan 8.290 nan 0.000 0.545 211 A N 0.267 122.885 122.820 -0.336 0.000 1.902 211 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 211 A C 2.170 179.857 177.584 0.171 0.000 1.181 211 A CA 1.553 53.565 52.037 -0.042 0.000 0.623 211 A CB -0.529 18.382 19.000 -0.149 0.000 0.818 211 A HN 0.386 nan 8.150 nan 0.000 0.443 212 F N 1.273 121.230 119.950 0.012 0.000 2.186 212 F HA -0.125 4.402 4.527 0.000 0.000 0.299 212 F C 1.566 177.406 175.800 0.067 0.000 1.090 212 F CA 1.787 59.810 58.000 0.040 0.000 1.307 212 F CB -0.144 38.865 39.000 0.014 0.000 1.019 212 F HN 0.231 nan 8.300 nan 0.000 0.489 213 D N 0.232 120.664 120.400 0.054 0.000 2.219 213 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 213 D C 2.237 178.518 176.300 -0.032 0.000 0.970 213 D CA 0.845 54.837 54.000 -0.013 0.000 0.851 213 D CB -0.352 40.505 40.800 0.095 0.000 0.943 213 D HN 0.307 nan 8.370 nan 0.000 0.488 214 L N 0.562 121.822 121.223 0.062 0.000 2.023 214 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 214 L C 2.022 178.890 176.870 -0.003 0.000 1.073 214 L CA 1.217 56.100 54.840 0.073 0.000 0.745 214 L CB -0.552 41.651 42.059 0.240 0.000 0.900 214 L HN -0.033 nan 8.230 nan 0.000 0.435 215 L N -0.699 120.508 121.223 -0.027 0.000 2.127 215 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 215 L C 2.373 179.170 176.870 -0.122 0.000 1.089 215 L CA 1.617 56.424 54.840 -0.055 0.000 0.757 215 L CB -1.655 40.370 42.059 -0.058 0.000 0.899 215 L HN 0.338 nan 8.230 nan 0.000 0.434 216 S N -0.679 114.883 115.700 -0.230 0.000 2.527 216 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 216 S C 1.052 175.590 174.600 -0.104 0.000 0.985 216 S CA 0.549 58.621 58.200 -0.214 0.000 0.921 216 S CB 0.161 63.139 63.200 -0.370 0.000 0.772 216 S HN 0.470 nan 8.310 nan 0.000 0.529 217 D N 0.428 120.783 120.400 -0.077 0.000 2.531 217 D HA 0.209 4.849 4.640 -0.000 0.000 0.263 217 D C 1.592 177.871 176.300 -0.034 0.000 1.057 217 D CA -0.172 53.803 54.000 -0.043 0.000 0.909 217 D CB -0.550 40.220 40.800 -0.049 0.000 1.236 217 D HN 0.171 nan 8.370 nan 0.000 0.494 218 I N 2.266 122.808 120.570 -0.045 0.000 2.113 218 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 218 I C 2.136 178.249 176.117 -0.006 0.000 1.057 218 I CA 2.100 63.375 61.300 -0.042 0.000 1.314 218 I CB -0.568 37.409 38.000 -0.038 0.000 1.022 218 I HN 0.086 nan 8.210 nan 0.000 0.408 219 G N -0.649 108.150 108.800 -0.001 0.000 2.446 219 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 219 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 219 G C 1.713 176.633 174.900 0.033 0.000 1.168 219 G CA 0.901 46.006 45.100 0.009 0.000 0.771 219 G HN 0.660 nan 8.290 nan 0.000 0.551 220 A N 0.391 123.238 122.820 0.045 0.000 1.930 220 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 220 A C 2.472 180.161 177.584 0.176 0.000 1.175 220 A CA 1.716 53.806 52.037 0.088 0.000 0.627 220 A CB -0.323 18.729 19.000 0.087 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.439 119.261 119.600 0.167 0.000 2.067 221 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 221 M C 2.572 179.147 176.300 0.457 0.000 1.069 221 M CA 1.608 57.102 55.300 0.324 0.000 1.117 221 M CB -0.446 32.139 32.600 -0.024 0.000 1.334 221 M HN 0.461 nan 8.290 nan 0.000 0.407 222 A N 0.364 123.314 122.820 0.217 0.000 1.877 222 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 222 A C 2.376 180.027 177.584 0.111 0.000 1.186 222 A CA 2.039 54.178 52.037 0.171 0.000 0.620 222 A CB -1.108 17.937 19.000 0.074 0.000 0.822 222 A HN 0.511 nan 8.150 nan 0.000 0.443 223 A N -0.600 122.247 122.820 0.045 0.000 1.940 223 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 223 A C 2.436 179.941 177.584 -0.132 0.000 1.176 223 A CA 2.149 54.136 52.037 -0.084 0.000 0.631 223 A CB -0.834 18.116 19.000 -0.084 0.000 0.814 223 A HN 0.465 nan 8.150 nan 0.000 0.446 224 S N -0.837 114.900 115.700 0.063 0.000 2.368 224 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 224 S C 2.089 176.765 174.600 0.126 0.000 1.029 224 S CA 1.541 59.816 58.200 0.124 0.000 0.988 224 S CB -0.270 63.029 63.200 0.164 0.000 0.838 224 S HN 0.640 nan 8.310 nan 0.000 0.462 225 R N 1.061 121.598 120.500 0.062 0.000 2.090 225 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 225 R C 1.366 177.823 176.300 0.263 0.000 1.110 225 R CA 1.513 57.631 56.100 0.030 0.000 0.973 225 R CB -0.599 29.826 30.300 0.209 0.000 0.869 225 R HN 0.430 nan 8.270 nan 0.000 0.440 226 G N -1.191 107.698 108.800 0.148 0.000 2.144 226 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 226 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 226 G C 0.226 175.256 174.900 0.218 0.000 0.988 226 G CA 0.096 45.268 45.100 0.121 0.000 0.659 226 G HN 0.620 nan 8.290 nan 0.000 0.522 227 C N -0.841 118.585 119.300 0.210 0.000 2.349 227 C HA 0.919 5.379 4.460 -0.000 0.000 0.361 227 C C 0.720 175.719 174.990 0.014 0.000 1.189 227 C CA -0.918 58.146 59.018 0.076 0.000 2.155 227 C CB 1.772 29.605 27.740 0.155 0.000 2.336 227 C HN 1.035 nan 8.230 nan 0.000 0.540 228 V N 2.040 121.929 119.914 -0.042 0.000 2.495 228 V HA 0.697 4.817 4.120 -0.000 0.000 0.298 228 V C -0.651 175.417 176.094 -0.043 0.000 1.031 228 V CA -0.254 62.023 62.300 -0.037 0.000 0.871 228 V CB 1.842 33.634 31.823 -0.052 0.000 0.988 228 V HN 0.914 nan 8.190 nan 0.000 0.432 229 V N 8.227 128.122 119.914 -0.032 0.000 2.357 229 V HA 0.491 4.611 4.120 -0.000 0.000 0.284 229 V C -0.079 175.986 176.094 -0.049 0.000 1.018 229 V CA -0.358 61.919 62.300 -0.037 0.000 0.841 229 V CB 1.419 33.227 31.823 -0.024 0.000 0.991 229 V HN 0.720 nan 8.190 nan 0.000 0.437 230 I N 4.794 125.316 120.570 -0.080 0.000 2.306 230 I HA 0.641 4.811 4.170 -0.000 0.000 0.288 230 I C 0.485 176.554 176.117 -0.081 0.000 1.036 230 I CA -0.181 61.056 61.300 -0.105 0.000 1.221 230 I CB 1.257 39.146 38.000 -0.186 0.000 1.385 230 I HN 0.636 nan 8.210 nan 0.000 0.472 231 A N 4.616 127.411 122.820 -0.041 0.000 2.318 231 A HA 0.596 4.916 4.320 -0.000 0.000 0.324 231 A C -0.070 177.512 177.584 -0.003 0.000 1.170 231 A CA -0.464 51.574 52.037 0.002 0.000 0.810 231 A CB 1.378 20.408 19.000 0.050 0.000 1.198 231 A HN 0.583 nan 8.150 nan 0.000 0.484 232 S N 1.219 116.924 115.700 0.009 0.000 2.545 232 S HA 0.519 4.989 4.470 -0.000 0.000 0.275 232 S C -0.719 173.910 174.600 0.049 0.000 1.299 232 S CA -0.219 57.991 58.200 0.017 0.000 1.048 232 S CB 0.313 63.529 63.200 0.027 0.000 0.938 232 S HN 1.213 nan 8.310 nan 0.000 0.496 233 L N 5.446 126.702 121.223 0.054 0.000 2.573 233 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 233 L C -1.117 175.793 176.870 0.066 0.000 0.997 233 L CA -0.259 54.618 54.840 0.062 0.000 0.890 233 L CB 1.191 43.287 42.059 0.062 0.000 1.179 233 L HN 0.662 nan 8.230 nan 0.000 0.439 234 N N 5.603 124.338 118.700 0.058 0.000 2.434 234 N HA 0.506 5.246 4.740 -0.000 0.000 0.272 234 N C -2.374 173.161 175.510 0.043 0.000 1.040 234 N CA -1.512 51.572 53.050 0.056 0.000 0.956 234 N CB 1.396 39.911 38.487 0.047 0.000 1.108 234 N HN 0.380 nan 8.380 nan 0.000 0.481 235 P HA -0.013 nan 4.420 nan 0.000 0.252 235 P C 0.579 177.893 177.300 0.023 0.000 1.694 235 P CA 0.081 63.201 63.100 0.033 0.000 1.163 235 P CB 0.051 31.770 31.700 0.031 0.000 1.934 236 T N 1.256 115.821 114.554 0.019 0.000 2.802 236 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 236 T C 1.020 175.724 174.700 0.007 0.000 1.062 236 T CA 1.390 63.495 62.100 0.008 0.000 1.133 236 T CB -0.214 68.656 68.868 0.003 0.000 0.852 236 T HN 0.332 nan 8.240 nan 0.000 0.485 237 S N 0.985 116.692 115.700 0.011 0.000 2.650 237 S HA 0.122 4.592 4.470 -0.000 0.000 0.251 237 S C 0.752 175.356 174.600 0.007 0.000 1.325 237 S CA -0.558 57.647 58.200 0.009 0.000 0.967 237 S CB -0.032 63.176 63.200 0.013 0.000 1.000 237 S HN 0.689 nan 8.310 nan 0.000 0.584 238 N N 0.449 119.152 118.700 0.005 0.000 2.250 238 N HA -0.003 4.737 4.740 -0.000 0.000 0.256 238 N C -0.181 175.331 175.510 0.004 0.000 1.302 238 N CA -0.054 52.998 53.050 0.003 0.000 0.894 238 N CB 0.050 38.539 38.487 0.002 0.000 1.067 238 N HN 0.566 nan 8.380 nan 0.000 0.487 239 D N -1.011 119.390 120.400 0.001 0.000 2.501 239 D HA 0.106 4.746 4.640 -0.000 0.000 0.226 239 D C -0.310 175.990 176.300 -0.001 0.000 1.198 239 D CA -0.132 53.868 54.000 0.000 0.000 0.830 239 D CB 0.052 40.850 40.800 -0.003 0.000 1.014 239 D HN 0.334 nan 8.370 nan 0.000 0.496 240 D N -0.173 120.227 120.400 0.001 0.000 2.158 240 D HA 0.027 4.667 4.640 -0.000 0.000 0.275 240 D C 0.531 176.832 176.300 0.001 0.000 1.170 240 D CA 0.206 54.206 54.000 0.000 0.000 1.007 240 D CB 0.632 41.432 40.800 0.001 0.000 1.144 240 D HN -0.249 nan 8.370 nan 0.000 0.509 241 K N 0.133 120.534 120.400 0.002 0.000 2.675 241 K HA 0.205 4.525 4.320 -0.000 0.000 0.213 241 K C 0.686 177.290 176.600 0.007 0.000 1.074 241 K CA -0.186 56.103 56.287 0.004 0.000 1.172 241 K CB -0.138 32.363 32.500 0.003 0.000 0.927 241 K HN 0.270 nan 8.250 nan 0.000 0.471 242 I N 0.260 120.835 120.570 0.009 0.000 3.030 242 I HA -0.147 4.023 4.170 -0.000 0.000 0.270 242 I C 1.916 178.043 176.117 0.016 0.000 1.211 242 I CA 0.510 61.818 61.300 0.012 0.000 1.479 242 I CB -0.212 37.795 38.000 0.012 0.000 1.105 242 I HN -0.029 nan 8.210 nan 0.000 0.447 243 V N -1.204 118.719 119.914 0.014 0.000 2.759 243 V HA -0.133 3.987 4.120 -0.000 0.000 0.256 243 V C 2.253 178.358 176.094 0.018 0.000 1.080 243 V CA 1.677 63.987 62.300 0.018 0.000 1.101 243 V CB -0.689 31.142 31.823 0.013 0.000 0.698 243 V HN 0.346 nan 8.190 nan 0.000 0.477 244 E N 0.765 120.973 120.200 0.013 0.000 2.152 244 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 244 E C 1.766 178.376 176.600 0.017 0.000 0.983 244 E CA 1.228 57.635 56.400 0.013 0.000 0.818 244 E CB -0.395 29.310 29.700 0.009 0.000 0.758 244 E HN 0.536 nan 8.360 nan 0.000 0.467 245 L N -0.435 120.799 121.223 0.019 0.000 2.072 245 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 245 L C 2.369 179.256 176.870 0.028 0.000 1.079 245 L CA 0.956 55.810 54.840 0.023 0.000 0.752 245 L CB -0.699 41.374 42.059 0.022 0.000 0.906 245 L HN 0.074 nan 8.230 nan 0.000 0.436 246 V N -0.340 119.592 119.914 0.030 0.000 2.307 246 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 246 V C 2.542 178.658 176.094 0.036 0.000 1.045 246 V CA 1.826 64.148 62.300 0.036 0.000 1.024 246 V CB -0.629 31.216 31.823 0.038 0.000 0.651 246 V HN 0.484 nan 8.190 nan 0.000 0.449 247 K N -0.068 120.352 120.400 0.032 0.000 2.147 247 K HA -0.257 4.063 4.320 -0.000 0.000 0.205 247 K C 2.083 178.699 176.600 0.026 0.000 1.049 247 K CA 1.815 58.121 56.287 0.031 0.000 0.936 247 K CB -0.011 32.505 32.500 0.026 0.000 0.722 247 K HN 0.410 nan 8.250 nan 0.000 0.446 248 E N 0.369 120.583 120.200 0.024 0.000 2.028 248 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 248 E C 1.790 178.406 176.600 0.027 0.000 0.988 248 E CA 1.563 57.976 56.400 0.023 0.000 0.799 248 E CB -0.273 29.440 29.700 0.022 0.000 0.755 248 E HN 0.414 nan 8.360 nan 0.000 0.447 249 A N -0.004 122.836 122.820 0.033 0.000 1.908 249 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 249 A C 2.372 179.976 177.584 0.034 0.000 1.181 249 A CA 2.072 54.133 52.037 0.039 0.000 0.627 249 A CB -0.751 18.278 19.000 0.049 0.000 0.818 249 A HN 0.235 nan 8.150 nan 0.000 0.445 250 S N -0.945 114.775 115.700 0.033 0.000 2.356 250 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 250 S C 2.084 176.696 174.600 0.019 0.000 1.032 250 S CA 1.262 59.479 58.200 0.029 0.000 1.005 250 S CB -0.352 62.868 63.200 0.035 0.000 0.867 250 S HN 0.643 nan 8.310 nan 0.000 0.449 251 R N 0.877 121.387 120.500 0.017 0.000 2.127 251 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 251 R C 2.459 178.762 176.300 0.005 0.000 1.134 251 R CA 1.516 57.621 56.100 0.008 0.000 0.975 251 R CB -0.390 29.914 30.300 0.007 0.000 0.865 251 R HN 0.397 nan 8.270 nan 0.000 0.447 252 S N -0.066 115.640 115.700 0.011 0.000 2.414 252 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 252 S C 0.909 175.513 174.600 0.006 0.000 1.022 252 S CA 1.044 59.250 58.200 0.011 0.000 0.958 252 S CB 0.047 63.258 63.200 0.020 0.000 0.797 252 S HN 0.414 nan 8.310 nan 0.000 0.493 253 N N 0.717 119.421 118.700 0.006 0.000 2.214 253 N HA 0.349 5.089 4.740 -0.000 0.000 0.214 253 N C -0.880 174.628 175.510 -0.003 0.000 1.132 253 N CA -0.060 52.989 53.050 -0.002 0.000 0.856 253 N CB 0.994 39.478 38.487 -0.006 0.000 1.020 253 N HN 0.099 nan 8.380 nan 0.000 0.509 254 S N -1.539 114.159 115.700 -0.003 0.000 2.607 254 S HA 0.348 4.818 4.470 -0.000 0.000 0.303 254 S C 0.913 175.502 174.600 -0.018 0.000 1.086 254 S CA -0.625 57.571 58.200 -0.007 0.000 0.995 254 S CB 1.896 65.095 63.200 -0.002 0.000 1.084 254 S HN 0.076 nan 8.310 nan 0.000 0.507 255 T N 1.431 115.971 114.554 -0.023 0.000 2.976 255 T HA 0.166 4.516 4.350 -0.000 0.000 0.257 255 T C 0.336 175.008 174.700 -0.048 0.000 1.051 255 T CA 0.588 62.663 62.100 -0.042 0.000 1.141 255 T CB 0.124 68.967 68.868 -0.042 0.000 0.881 255 T HN 0.450 nan 8.240 nan 0.000 0.461 256 S N 0.236 115.921 115.700 -0.025 0.000 2.541 256 S HA 0.666 5.136 4.470 -0.000 0.000 0.280 256 S C -1.418 173.177 174.600 -0.009 0.000 1.112 256 S CA -0.744 57.445 58.200 -0.019 0.000 0.925 256 S CB 2.240 65.448 63.200 0.014 0.000 1.067 256 S HN 0.230 nan 8.310 nan 0.000 0.479 257 L N 2.820 124.036 121.223 -0.011 0.000 2.365 257 L HA 0.769 5.109 4.340 -0.000 0.000 0.273 257 L C -1.567 175.308 176.870 0.008 0.000 1.000 257 L CA -0.727 54.115 54.840 0.002 0.000 0.819 257 L CB 1.627 43.689 42.059 0.005 0.000 1.284 257 L HN 0.458 nan 8.230 nan 0.000 0.418 258 V N 5.693 125.626 119.914 0.031 0.000 2.443 258 V HA 0.457 4.577 4.120 -0.000 0.000 0.293 258 V C -0.182 176.027 176.094 0.191 0.000 1.021 258 V CA -0.446 61.894 62.300 0.066 0.000 0.848 258 V CB 1.616 33.428 31.823 -0.018 0.000 0.998 258 V HN 0.592 nan 8.190 nan 0.000 0.424 259 I N 1.986 122.702 120.570 0.244 0.000 2.740 259 I HA 0.833 5.003 4.170 -0.000 0.000 0.303 259 I C 0.388 176.641 176.117 0.227 0.000 1.044 259 I CA -0.622 60.834 61.300 0.260 0.000 1.064 259 I CB 2.437 40.497 38.000 0.099 0.000 1.249 259 I HN 0.556 nan 8.210 nan 0.000 0.433 260 S N 2.538 118.203 115.700 -0.058 0.000 2.600 260 S HA 0.592 5.062 4.470 -0.000 0.000 0.265 260 S C 0.247 174.644 174.600 -0.339 0.000 1.325 260 S CA -0.035 57.775 58.200 -0.649 0.000 1.002 260 S CB 1.190 63.870 63.200 -0.867 0.000 0.921 260 S HN 0.914 nan 8.310 nan 0.000 0.554 261 T N -2.228 112.097 114.554 -0.382 0.000 2.807 261 T HA 0.489 4.839 4.350 -0.000 0.000 0.277 261 T C -0.076 174.510 174.700 -0.191 0.000 1.006 261 T CA -0.354 61.621 62.100 -0.209 0.000 1.006 261 T CB 0.684 69.462 68.868 -0.150 0.000 1.274 261 T HN 0.515 nan 8.240 nan 0.000 0.569 262 D N -0.261 120.067 120.400 -0.120 0.000 2.317 262 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 262 D C 0.540 176.788 176.300 -0.087 0.000 0.966 262 D CA 0.078 54.023 54.000 -0.092 0.000 0.876 262 D CB -0.445 40.319 40.800 -0.060 0.000 0.927 262 D HN 0.324 nan 8.370 nan 0.000 0.519 263 V N 1.871 121.728 119.914 -0.096 0.000 2.432 263 V HA 0.093 4.213 4.120 -0.000 0.000 0.275 263 V C 0.000 176.036 176.094 -0.097 0.000 1.043 263 V CA -0.859 61.398 62.300 -0.072 0.000 0.925 263 V CB 1.084 32.879 31.823 -0.047 0.000 0.985 263 V HN -0.004 nan 8.190 nan 0.000 0.466 264 D N 3.952 124.319 120.400 -0.056 0.000 2.493 264 D HA 0.321 4.961 4.640 -0.000 0.000 0.240 264 D C 1.279 177.566 176.300 -0.021 0.000 1.142 264 D CA 1.725 55.701 54.000 -0.040 0.000 0.872 264 D CB 0.859 41.667 40.800 0.013 0.000 1.173 264 D HN 0.962 nan 8.370 nan 0.000 0.467 265 G N 2.349 111.127 108.800 -0.037 0.000 2.189 265 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 265 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 265 G C 0.362 175.293 174.900 0.052 0.000 0.975 265 G CA 0.503 45.629 45.100 0.044 0.000 0.644 265 G HN 0.602 nan 8.290 nan 0.000 0.537 266 E N -0.345 119.786 120.200 -0.115 0.000 2.175 266 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 266 E C -0.520 175.941 176.600 -0.231 0.000 0.969 266 E CA -1.093 55.277 56.400 -0.050 0.000 0.796 266 E CB 0.681 30.360 29.700 -0.036 0.000 1.104 266 E HN 0.292 nan 8.360 nan 0.000 0.395 267 W N 1.967 123.254 121.300 -0.021 0.000 2.882 267 W HA 0.367 5.027 4.660 -0.000 0.000 0.345 267 W C -0.390 176.091 176.519 -0.064 0.000 1.125 267 W CA -0.660 56.662 57.345 -0.037 0.000 1.167 267 W CB 1.526 30.960 29.460 -0.042 0.000 1.431 267 W HN 0.410 nan 8.180 nan 0.000 0.543 268 Q N 1.002 120.902 119.800 0.166 0.000 2.337 268 Q HA 0.656 4.996 4.340 -0.000 0.000 0.266 268 Q C -1.465 174.511 176.000 -0.040 0.000 1.023 268 Q CA -0.634 55.178 55.803 0.015 0.000 0.829 268 Q CB 2.047 30.784 28.738 -0.001 0.000 1.306 268 Q HN 0.382 nan 8.270 nan 0.000 0.449 269 V N 4.884 124.660 119.914 -0.229 0.000 2.384 269 V HA 0.387 4.507 4.120 -0.000 0.000 0.287 269 V C -0.935 175.033 176.094 -0.209 0.000 1.020 269 V CA -0.727 61.408 62.300 -0.274 0.000 0.850 269 V CB 1.222 32.681 31.823 -0.606 0.000 0.987 269 V HN 0.624 nan 8.190 nan 0.000 0.436 270 L N 4.847 126.010 121.223 -0.100 0.000 2.298 270 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 270 L C 0.340 177.168 176.870 -0.070 0.000 1.013 270 L CA 0.263 55.060 54.840 -0.071 0.000 0.824 270 L CB 1.810 43.843 42.059 -0.043 0.000 1.221 270 L HN 0.623 nan 8.230 nan 0.000 0.418 271 T N 2.670 117.170 114.554 -0.090 0.000 2.829 271 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 271 T C 0.062 174.642 174.700 -0.199 0.000 0.999 271 T CA -0.753 61.266 62.100 -0.135 0.000 0.983 271 T CB 1.302 70.072 68.868 -0.164 0.000 0.968 271 T HN 0.325 nan 8.240 nan 0.000 0.446 272 R N 1.915 122.294 120.500 -0.202 0.000 2.198 272 R HA 0.281 4.621 4.340 -0.000 0.000 0.339 272 R C 1.410 177.488 176.300 -0.369 0.000 1.020 272 R CA -0.289 55.683 56.100 -0.213 0.000 0.864 272 R CB 0.458 30.678 30.300 -0.132 0.000 1.105 272 R HN 0.811 nan 8.270 nan 0.000 0.463 273 T N -0.874 113.380 114.554 -0.500 0.000 3.118 273 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 273 T C 0.903 175.347 174.700 -0.425 0.000 1.139 273 T CA 0.298 61.902 62.100 -0.827 0.000 1.085 273 T CB 0.310 68.614 68.868 -0.939 0.000 0.934 273 T HN 0.698 nan 8.240 nan 0.000 0.518 274 G N 0.453 109.112 108.800 -0.235 0.000 2.350 274 G HA2 0.224 4.184 3.960 -0.000 0.000 0.304 274 G HA3 0.224 4.184 3.960 -0.000 0.000 0.304 274 G C -1.533 173.330 174.900 -0.062 0.000 1.421 274 G CA -0.972 44.055 45.100 -0.122 0.000 0.934 274 G HN 0.305 nan 8.290 nan 0.000 0.632 275 E N 0.126 120.309 120.200 -0.029 0.000 2.729 275 E HA 0.331 4.681 4.350 -0.000 0.000 0.246 275 E C 1.554 178.166 176.600 0.020 0.000 0.984 275 E CA 1.480 57.882 56.400 0.003 0.000 0.951 275 E CB -0.314 29.399 29.700 0.021 0.000 0.914 275 E HN 2.246 nan 8.360 nan 0.000 0.509 276 G N 3.935 112.752 108.800 0.029 0.000 2.196 276 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.268 276 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.268 276 G C 0.332 175.257 174.900 0.042 0.000 0.975 276 G CA 0.621 45.750 45.100 0.048 0.000 0.648 276 G HN 0.477 nan 8.290 nan 0.000 0.538 277 L N -0.430 120.806 121.223 0.022 0.000 2.454 277 L HA 0.410 4.750 4.340 -0.000 0.000 0.256 277 L C 1.264 178.144 176.870 0.016 0.000 1.136 277 L CA -0.831 54.034 54.840 0.041 0.000 0.804 277 L CB 0.447 42.529 42.059 0.038 0.000 1.181 277 L HN 0.186 nan 8.230 nan 0.000 0.469 278 Q N 0.540 120.369 119.800 0.048 0.000 2.361 278 Q HA 0.096 4.436 4.340 -0.000 0.000 0.276 278 Q C -0.748 175.229 176.000 -0.039 0.000 1.022 278 Q CA 0.186 56.005 55.803 0.026 0.000 0.898 278 Q CB 0.694 29.475 28.738 0.071 0.000 1.246 278 Q HN 0.364 nan 8.270 nan 0.000 0.410 279 R N 3.013 123.490 120.500 -0.039 0.000 2.229 279 R HA 0.364 4.704 4.340 -0.000 0.000 0.328 279 R C -0.567 175.703 176.300 -0.050 0.000 1.009 279 R CA -0.356 55.701 56.100 -0.072 0.000 0.864 279 R CB 0.625 30.894 30.300 -0.053 0.000 1.085 279 R HN 0.471 nan 8.270 nan 0.000 0.453 280 L N 1.125 122.303 121.223 -0.076 0.000 2.375 280 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 280 L C 0.552 177.417 176.870 -0.008 0.000 1.058 280 L CA -0.580 54.250 54.840 -0.016 0.000 0.803 280 L CB 1.757 43.820 42.059 0.007 0.000 1.212 280 L HN 0.514 nan 8.230 nan 0.000 0.451 281 T N 0.636 115.207 114.554 0.028 0.000 2.952 281 T HA 0.517 4.867 4.350 -0.000 0.000 0.305 281 T C -1.241 173.489 174.700 0.050 0.000 1.064 281 T CA -0.513 61.587 62.100 -0.001 0.000 1.008 281 T CB 0.738 69.600 68.868 -0.010 0.000 1.078 281 T HN 0.846 nan 8.240 nan 0.000 0.459 282 H N 0.785 119.786 119.070 -0.116 0.000 3.008 282 H HA 0.616 5.172 4.556 -0.000 0.000 0.354 282 H C -1.457 173.808 175.328 -0.106 0.000 1.252 282 H CA -0.636 55.310 56.048 -0.171 0.000 1.117 282 H CB 1.589 31.030 29.762 -0.536 0.000 1.857 282 H HN 0.559 nan 8.280 nan 0.000 0.547 283 T N 1.254 115.819 114.554 0.017 0.000 2.929 283 T HA 0.506 4.856 4.350 -0.000 0.000 0.284 283 T C -0.963 173.808 174.700 0.119 0.000 1.014 283 T CA -0.606 61.511 62.100 0.027 0.000 1.051 283 T CB 0.653 69.561 68.868 0.067 0.000 1.028 283 T HN 0.322 nan 8.240 nan 0.000 0.485 284 L N 4.099 125.402 121.223 0.134 0.000 2.385 284 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 284 L C -0.687 176.306 176.870 0.206 0.000 0.990 284 L CA -0.474 54.483 54.840 0.194 0.000 0.821 284 L CB 2.045 44.214 42.059 0.184 0.000 1.279 284 L HN 0.556 nan 8.230 nan 0.000 0.412 285 Q N 2.252 122.166 119.800 0.190 0.000 2.316 285 Q HA 0.743 5.083 4.340 -0.000 0.000 0.264 285 Q C -0.235 175.815 176.000 0.084 0.000 0.987 285 Q CA -0.435 55.485 55.803 0.194 0.000 0.852 285 Q CB 2.189 31.081 28.738 0.256 0.000 1.287 285 Q HN 0.741 nan 8.270 nan 0.000 0.448 286 T N -1.808 112.767 114.554 0.036 0.000 2.865 286 T HA 0.877 5.227 4.350 -0.000 0.000 0.294 286 T C -0.465 174.144 174.700 -0.151 0.000 1.119 286 T CA -0.748 61.221 62.100 -0.218 0.000 1.007 286 T CB 1.814 70.615 68.868 -0.111 0.000 1.225 286 T HN 0.560 nan 8.240 nan 0.000 0.515 287 S N 0.055 115.599 115.700 -0.260 0.000 2.550 287 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 287 S C -1.818 172.694 174.600 -0.146 0.000 1.145 287 S CA -1.007 57.162 58.200 -0.051 0.000 0.852 287 S CB 0.711 64.051 63.200 0.233 0.000 1.119 287 S HN 0.720 nan 8.310 nan 0.000 0.465 288 Y N 0.847 121.187 120.300 0.067 0.000 2.320 288 Y HA 0.700 5.250 4.550 -0.000 0.000 0.324 288 Y C 1.250 177.174 175.900 0.041 0.000 1.190 288 Y CA 0.715 58.844 58.100 0.049 0.000 1.215 288 Y CB 1.543 40.033 38.460 0.049 0.000 1.221 288 Y HN 1.111 nan 8.280 nan 0.000 0.486 289 G N 0.648 109.573 108.800 0.207 0.000 3.135 289 G HA2 0.270 4.230 3.960 -0.000 0.000 0.159 289 G HA3 0.270 4.230 3.960 -0.000 0.000 0.159 289 G C -1.029 173.907 174.900 0.060 0.000 1.244 289 G CA -0.730 44.433 45.100 0.105 0.000 0.965 289 G HN 0.538 nan 8.290 nan 0.000 0.599 290 E N -0.263 119.920 120.200 -0.029 0.000 2.383 290 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 290 E C -0.177 176.353 176.600 -0.116 0.000 1.050 290 E CA -0.359 55.929 56.400 -0.186 0.000 0.896 290 E CB 0.148 29.633 29.700 -0.358 0.000 0.982 290 E HN 0.530 nan 8.360 nan 0.000 0.424 291 H N 2.067 121.155 119.070 0.029 0.000 2.741 291 H HA -0.180 4.376 4.556 0.000 0.000 0.305 291 H C 0.242 175.590 175.328 0.034 0.000 1.169 291 H CA 0.872 56.930 56.048 0.018 0.000 1.144 291 H CB -2.136 27.634 29.762 0.013 0.000 1.397 291 H HN 0.582 nan 8.280 nan 0.000 0.409 292 S N -3.157 112.622 115.700 0.133 0.000 3.380 292 S HA -0.187 4.283 4.470 -0.000 0.000 0.300 292 S C 0.797 175.580 174.600 0.304 0.000 1.255 292 S CA 0.692 58.997 58.200 0.176 0.000 0.963 292 S CB -1.313 61.925 63.200 0.063 0.000 1.106 292 S HN 0.392 nan 8.310 nan 0.000 0.629 293 V N 1.917 121.957 119.914 0.210 0.000 2.479 293 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 293 V C 0.385 176.556 176.094 0.127 0.000 1.031 293 V CA 0.006 62.390 62.300 0.141 0.000 1.038 293 V CB 0.947 32.825 31.823 0.092 0.000 0.981 293 V HN 0.426 nan 8.190 nan 0.000 0.478 294 L N 5.980 127.226 121.223 0.038 0.000 2.334 294 L HA 0.561 4.901 4.340 -0.000 0.000 0.277 294 L C 0.333 177.123 176.870 -0.133 0.000 1.075 294 L CA 0.787 55.539 54.840 -0.147 0.000 0.804 294 L CB 1.783 43.679 42.059 -0.272 0.000 1.174 294 L HN 0.696 nan 8.230 nan 0.000 0.438 295 T N 5.689 120.137 114.554 -0.175 0.000 2.829 295 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 295 T C -0.246 174.291 174.700 -0.271 0.000 0.999 295 T CA -0.243 61.769 62.100 -0.146 0.000 0.983 295 T CB 0.911 69.745 68.868 -0.057 0.000 0.968 295 T HN 0.374 nan 8.240 nan 0.000 0.446 296 I N 4.136 124.626 120.570 -0.134 0.000 2.304 296 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 296 I C 0.266 176.394 176.117 0.020 0.000 1.018 296 I CA -0.888 60.368 61.300 -0.073 0.000 1.260 296 I CB 0.553 38.627 38.000 0.123 0.000 1.390 296 I HN 0.509 nan 8.210 nan 0.000 0.475 297 H N 5.533 124.673 119.070 0.115 0.000 2.848 297 H HA 0.142 4.698 4.556 0.000 0.000 0.317 297 H C 0.597 175.944 175.328 0.033 0.000 1.046 297 H CA -0.013 56.079 56.048 0.072 0.000 1.470 297 H CB 0.859 30.654 29.762 0.055 0.000 1.483 297 H HN 0.599 nan 8.280 nan 0.000 0.548 298 T N 1.494 116.097 114.554 0.082 0.000 3.538 298 T HA 0.020 4.370 4.350 -0.000 0.000 0.204 298 T C 1.109 175.783 174.700 -0.043 0.000 0.870 298 T CA 0.182 62.221 62.100 -0.102 0.000 1.727 298 T CB 0.217 68.928 68.868 -0.261 0.000 1.685 298 T HN 0.482 nan 8.240 nan 0.000 0.454 299 S N 0.000 115.669 115.700 -0.052 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 299 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 299 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517