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 3gjz_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXPLPKSLK YGDTIGIYSP SSPVTYTSPK RFERAKSYLL QKGFHILEGS DATA SEQUENCE LTGRYDYYRS GSIQERAKEL NALIRNPNVS CIXSTIGGXN SNSLLPYIDY DATA SEQUENCE DAFQNNPKIX IGYSDATALL LGIYAKTGIP TFYGPALVPS FGEFEPFVDD DATA SEQUENCE TYKYFLETLL HDQALPYNIK QPLFWSDEFI NWEEKTKEKE LRPNNWISVT DATA SEQUENCE NGQATGRVIG GNLNTIQGIW GSPYXPCIQE GDILFIEDSS KDAATIERSF DATA SEQUENCE SFLKINGVFD KVSGIILGKH EQFDDCGTNR KPYEILLEVL QNQRIPLLAD DATA SEQUENCE FDCCHTHPXI TXPIGVQVKX DATNKTIHIL EKWKI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.527 175.510 0.029 0.000 1.280 -1 N CA 0.000 53.065 53.050 0.025 0.000 0.885 -1 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 L N 1.706 122.975 121.223 0.077 0.000 2.466 3 L HA 0.625 4.967 4.340 0.004 0.000 0.258 3 L C -2.550 174.374 176.870 0.089 0.000 0.973 3 L CA -1.743 53.162 54.840 0.109 0.000 0.826 3 L CB 3.046 45.154 42.059 0.083 0.000 1.372 3 L HN 0.301 nan 8.230 nan 0.000 0.409 4 P HA 0.151 nan 4.420 nan 0.000 0.274 4 P C -1.166 176.163 177.300 0.048 0.000 1.237 4 P CA -0.460 62.696 63.100 0.093 0.000 0.793 4 P CB 0.680 32.490 31.700 0.183 0.000 0.977 5 K N 0.813 121.218 120.400 0.009 0.000 2.382 5 K HA 0.180 4.503 4.320 0.004 0.000 0.275 5 K C 0.567 177.147 176.600 -0.033 0.000 1.009 5 K CA -0.051 56.225 56.287 -0.018 0.000 0.970 5 K CB 0.139 32.627 32.500 -0.019 0.000 0.934 5 K HN 0.422 nan 8.250 nan 0.000 0.479 6 S N 1.964 117.622 115.700 -0.069 0.000 2.559 6 S HA -0.059 4.413 4.470 0.004 0.000 0.282 6 S C 0.208 174.746 174.600 -0.103 0.000 1.336 6 S CA -0.581 57.553 58.200 -0.110 0.000 1.037 6 S CB 0.288 63.411 63.200 -0.128 0.000 0.853 6 S HN 0.333 nan 8.310 nan 0.000 0.523 7 L N 2.489 123.620 121.223 -0.154 0.000 2.467 7 L HA 0.255 4.597 4.340 0.004 0.000 0.270 7 L C 0.024 176.825 176.870 -0.115 0.000 1.205 7 L CA 0.978 55.743 54.840 -0.124 0.000 0.828 7 L CB 0.145 42.070 42.059 -0.222 0.000 1.101 7 L HN 0.585 nan 8.230 nan 0.000 0.479 8 K N 3.413 123.795 120.400 -0.031 0.000 2.435 8 K HA 0.335 4.658 4.320 0.004 0.000 0.251 8 K C -1.295 175.282 176.600 -0.039 0.000 0.954 8 K CA -0.871 55.370 56.287 -0.076 0.000 0.820 8 K CB 1.349 33.850 32.500 0.002 0.000 1.292 8 K HN 0.298 nan 8.250 nan 0.000 0.436 9 Y N 0.400 120.692 120.300 -0.012 0.000 2.805 9 Y HA -0.032 4.521 4.550 0.004 0.000 0.337 9 Y C 1.732 177.532 175.900 -0.167 0.000 1.252 9 Y CA 1.847 59.806 58.100 -0.235 0.000 1.515 9 Y CB 0.215 38.548 38.460 -0.211 0.000 1.305 9 Y HN 1.017 nan 8.280 nan 0.000 0.600 10 G N 1.336 110.047 108.800 -0.149 0.000 2.205 10 G HA2 -0.305 3.658 3.960 0.004 0.000 0.261 10 G HA3 -0.305 3.658 3.960 0.004 0.000 0.261 10 G C -0.132 174.917 174.900 0.248 0.000 0.980 10 G CA 0.076 45.181 45.100 0.008 0.000 0.632 10 G HN 0.603 nan 8.290 nan 0.000 0.533 11 D N 1.001 121.571 120.400 0.283 0.000 2.382 11 D HA 0.472 5.114 4.640 0.004 0.000 0.240 11 D C 0.767 177.309 176.300 0.403 0.000 1.146 11 D CA 0.677 54.871 54.000 0.323 0.000 0.897 11 D CB 0.670 41.639 40.800 0.281 0.000 1.197 11 D HN 0.086 nan 8.370 nan 0.000 0.432 12 T N 1.964 116.691 114.554 0.288 0.000 2.780 12 T HA 0.391 4.744 4.350 0.004 0.000 0.294 12 T C 0.456 175.273 174.700 0.194 0.000 0.949 12 T CA -0.356 61.897 62.100 0.255 0.000 1.074 12 T CB 0.257 69.220 68.868 0.159 0.000 0.910 12 T HN 0.131 nan 8.240 nan 0.000 0.501 13 I N 2.832 123.514 120.570 0.186 0.000 2.321 13 I HA 0.414 4.586 4.170 0.004 0.000 0.291 13 I C 1.022 177.234 176.117 0.159 0.000 0.998 13 I CA -0.733 60.656 61.300 0.148 0.000 1.227 13 I CB 1.336 39.396 38.000 0.101 0.000 1.368 13 I HN 0.650 nan 8.210 nan 0.000 0.466 14 G N 7.501 116.402 108.800 0.168 0.000 2.338 14 G HA2 0.610 4.573 3.960 0.004 0.000 0.298 14 G HA3 0.610 4.573 3.960 0.004 0.000 0.298 14 G C -0.390 174.655 174.900 0.242 0.000 1.140 14 G CA -0.469 44.738 45.100 0.179 0.000 0.860 14 G HN 0.681 nan 8.290 nan 0.000 0.470 15 I N 0.747 121.461 120.570 0.240 0.000 2.562 15 I HA 0.905 5.077 4.170 0.004 0.000 0.301 15 I C -0.794 175.508 176.117 0.308 0.000 1.003 15 I CA -1.423 60.031 61.300 0.257 0.000 1.127 15 I CB 2.186 40.300 38.000 0.190 0.000 1.304 15 I HN 0.644 nan 8.210 nan 0.000 0.446 16 Y N 1.563 121.901 120.300 0.062 0.000 2.625 16 Y HA 0.717 5.269 4.550 0.003 0.000 0.338 16 Y C -1.287 174.620 175.900 0.012 0.000 1.123 16 Y CA -1.123 56.997 58.100 0.034 0.000 1.046 16 Y CB 1.616 40.099 38.460 0.039 0.000 1.299 16 Y HN 0.481 nan 8.280 nan 0.000 0.464 17 S N 3.066 118.697 115.700 -0.115 0.000 2.399 17 S HA 0.264 4.737 4.470 0.004 0.000 0.215 17 S C -2.380 172.180 174.600 -0.067 0.000 1.456 17 S CA -1.118 56.974 58.200 -0.180 0.000 1.199 17 S CB 0.974 64.103 63.200 -0.118 0.000 1.063 17 S HN 0.651 nan 8.310 nan 0.000 0.476 18 P HA 0.098 nan 4.420 nan 0.000 0.237 18 P C 0.592 177.897 177.300 0.008 0.000 1.178 18 P CA 0.621 63.764 63.100 0.071 0.000 0.766 18 P CB 0.590 32.392 31.700 0.169 0.000 0.876 19 S N -1.629 114.045 115.700 -0.042 0.000 4.274 19 S HA 0.225 4.698 4.470 0.004 0.000 0.171 19 S C -0.228 174.341 174.600 -0.052 0.000 1.154 19 S CA -0.160 58.021 58.200 -0.032 0.000 1.145 19 S CB -0.242 62.955 63.200 -0.006 0.000 1.986 19 S HN -0.058 nan 8.310 nan 0.000 0.795 20 S N 3.984 119.670 115.700 -0.024 0.000 2.560 20 S HA 0.278 4.750 4.470 0.004 0.000 0.284 20 S C -2.506 172.087 174.600 -0.013 0.000 1.327 20 S CA -0.462 57.737 58.200 -0.001 0.000 1.055 20 S CB 0.789 64.011 63.200 0.038 0.000 0.868 20 S HN 0.465 nan 8.310 nan 0.000 0.506 21 P HA 0.165 nan 4.420 nan 0.000 0.214 21 P C 0.700 178.057 177.300 0.094 0.000 1.826 21 P CA -0.127 62.995 63.100 0.036 0.000 0.977 21 P CB 0.209 31.951 31.700 0.070 0.000 1.930 22 V N 2.584 122.520 119.914 0.037 0.000 2.515 22 V HA -0.180 3.943 4.120 0.004 0.000 0.250 22 V C 2.401 178.478 176.094 -0.028 0.000 1.058 22 V CA 2.973 65.313 62.300 0.068 0.000 1.064 22 V CB -1.115 30.758 31.823 0.083 0.000 0.675 22 V HN 0.389 nan 8.190 nan 0.000 0.461 23 T N -2.925 111.501 114.554 -0.214 0.000 3.007 23 T HA -0.226 4.127 4.350 0.004 0.000 0.270 23 T C 1.696 176.319 174.700 -0.128 0.000 1.107 23 T CA 1.823 63.610 62.100 -0.521 0.000 1.118 23 T CB -0.484 67.763 68.868 -1.036 0.000 0.889 23 T HN 0.665 nan 8.240 nan 0.000 0.506 24 Y N 2.263 122.503 120.300 -0.100 0.000 2.343 24 Y HA 0.095 4.647 4.550 0.004 0.000 0.294 24 Y C 2.639 178.518 175.900 -0.034 0.000 1.122 24 Y CA 1.348 59.421 58.100 -0.045 0.000 1.173 24 Y CB 0.092 38.542 38.460 -0.017 0.000 1.077 24 Y HN 0.364 nan 8.280 nan 0.000 0.542 25 T N -3.199 111.442 114.554 0.145 0.000 3.054 25 T HA 0.120 4.473 4.350 0.004 0.000 0.259 25 T C 0.815 175.565 174.700 0.084 0.000 1.092 25 T CA 0.659 62.815 62.100 0.094 0.000 1.121 25 T CB -0.165 68.830 68.868 0.212 0.000 0.912 25 T HN 0.091 nan 8.240 nan 0.000 0.489 26 S N 2.884 118.652 115.700 0.114 0.000 2.062 26 S HA 0.326 4.798 4.470 0.004 0.000 0.163 26 S C -1.861 172.777 174.600 0.063 0.000 1.612 26 S CA -1.070 57.208 58.200 0.129 0.000 1.251 26 S CB 1.365 64.723 63.200 0.262 0.000 1.174 26 S HN 0.321 nan 8.310 nan 0.000 0.428 27 P HA -0.123 nan 4.420 nan 0.000 0.217 27 P C 0.973 178.309 177.300 0.060 0.000 1.150 27 P CA 1.134 64.290 63.100 0.094 0.000 0.832 27 P CB 0.292 31.993 31.700 0.002 0.000 0.787 28 K N -0.225 120.165 120.400 -0.017 0.000 2.062 28 K HA -0.080 4.243 4.320 0.004 0.000 0.205 28 K C 2.577 179.100 176.600 -0.128 0.000 1.051 28 K CA 0.968 57.218 56.287 -0.063 0.000 0.941 28 K CB -0.254 32.217 32.500 -0.050 0.000 0.719 28 K HN -0.036 nan 8.250 nan 0.000 0.440 29 R N 0.124 120.509 120.500 -0.192 0.000 2.092 29 R HA -0.130 4.212 4.340 0.004 0.000 0.231 29 R C 2.132 178.340 176.300 -0.154 0.000 1.119 29 R CA 1.158 57.058 56.100 -0.332 0.000 0.970 29 R CB -0.202 29.708 30.300 -0.650 0.000 0.864 29 R HN 0.145 nan 8.270 nan 0.000 0.440 30 F N 2.054 121.891 119.950 -0.189 0.000 2.084 30 F HA -0.131 4.398 4.527 0.003 0.000 0.296 30 F C 1.965 177.716 175.800 -0.082 0.000 1.111 30 F CA 1.514 59.450 58.000 -0.106 0.000 1.224 30 F CB -0.397 38.569 39.000 -0.058 0.000 0.991 30 F HN -0.032 nan 8.300 nan 0.000 0.471 31 E N 0.559 120.524 120.200 -0.391 0.000 2.058 31 E HA -0.271 4.081 4.350 0.004 0.000 0.194 31 E C 2.418 178.847 176.600 -0.285 0.000 0.997 31 E CA 1.441 57.575 56.400 -0.444 0.000 0.801 31 E CB -0.662 28.889 29.700 -0.247 0.000 0.746 31 E HN 0.451 nan 8.360 nan 0.000 0.450 32 R N 0.517 120.892 120.500 -0.209 0.000 2.091 32 R HA -0.125 4.217 4.340 0.004 0.000 0.238 32 R C 2.201 178.415 176.300 -0.143 0.000 1.136 32 R CA 1.506 57.496 56.100 -0.182 0.000 0.959 32 R CB -0.170 29.975 30.300 -0.259 0.000 0.856 32 R HN 0.152 nan 8.270 nan 0.000 0.437 33 A N 0.741 123.480 122.820 -0.134 0.000 1.898 33 A HA -0.145 4.177 4.320 0.004 0.000 0.216 33 A C 1.977 179.548 177.584 -0.021 0.000 1.181 33 A CA 1.464 53.482 52.037 -0.031 0.000 0.620 33 A CB -0.299 18.730 19.000 0.048 0.000 0.819 33 A HN 0.317 nan 8.150 nan 0.000 0.442 34 K N -0.171 120.154 120.400 -0.125 0.000 2.009 34 K HA -0.108 4.214 4.320 0.004 0.000 0.210 34 K C 2.426 178.963 176.600 -0.104 0.000 1.049 34 K CA 1.711 57.912 56.287 -0.143 0.000 0.929 34 K CB -0.257 32.055 32.500 -0.314 0.000 0.714 34 K HN 0.406 nan 8.250 nan 0.000 0.440 35 S N -0.014 115.614 115.700 -0.119 0.000 2.370 35 S HA -0.197 4.276 4.470 0.004 0.000 0.226 35 S C 1.673 176.231 174.600 -0.069 0.000 1.033 35 S CA 1.299 59.444 58.200 -0.093 0.000 1.011 35 S CB -0.401 62.744 63.200 -0.092 0.000 0.852 35 S HN 0.320 nan 8.310 nan 0.000 0.457 36 Y N 1.945 122.151 120.300 -0.158 0.000 2.097 36 Y HA -0.149 4.403 4.550 0.004 0.000 0.282 36 Y C 1.930 177.697 175.900 -0.222 0.000 1.152 36 Y CA 1.536 59.528 58.100 -0.180 0.000 1.136 36 Y CB -0.338 38.023 38.460 -0.166 0.000 0.975 36 Y HN 0.162 nan 8.280 nan 0.000 0.498 37 L N -0.886 120.281 121.223 -0.093 0.000 2.131 37 L HA -0.187 4.155 4.340 0.004 0.000 0.206 37 L C 2.388 179.239 176.870 -0.032 0.000 1.087 37 L CA 0.739 55.501 54.840 -0.131 0.000 0.767 37 L CB -0.535 41.409 42.059 -0.192 0.000 0.917 37 L HN 0.281 nan 8.230 nan 0.000 0.441 38 L N -0.444 120.736 121.223 -0.070 0.000 2.042 38 L HA -0.243 4.099 4.340 0.004 0.000 0.210 38 L C 2.754 179.532 176.870 -0.153 0.000 1.076 38 L CA 1.226 56.011 54.840 -0.092 0.000 0.749 38 L CB -0.600 41.408 42.059 -0.085 0.000 0.893 38 L HN 0.396 nan 8.230 nan 0.000 0.432 39 Q N 0.487 120.171 119.800 -0.193 0.000 2.167 39 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 39 Q C 1.905 177.744 176.000 -0.268 0.000 0.970 39 Q CA 1.165 56.832 55.803 -0.226 0.000 0.855 39 Q CB 0.148 28.740 28.738 -0.243 0.000 0.911 39 Q HN 0.337 nan 8.270 nan 0.000 0.438 40 K N -0.814 119.400 120.400 -0.311 0.000 2.442 40 K HA -0.021 4.302 4.320 0.004 0.000 0.198 40 K C 1.233 177.688 176.600 -0.242 0.000 1.042 40 K CA 0.938 57.074 56.287 -0.251 0.000 0.958 40 K CB 0.075 32.468 32.500 -0.178 0.000 0.766 40 K HN 0.425 nan 8.250 nan 0.000 0.474 41 G N 0.328 108.957 108.800 -0.286 0.000 2.192 41 G HA2 -0.202 3.761 3.960 0.004 0.000 0.193 41 G HA3 -0.202 3.761 3.960 0.004 0.000 0.193 41 G C -0.000 174.580 174.900 -0.533 0.000 0.999 41 G CA -0.522 44.340 45.100 -0.396 0.000 0.659 41 G HN 0.143 nan 8.290 nan 0.000 0.503 42 F N 1.942 121.806 119.950 -0.144 0.000 2.370 42 F HA 0.664 5.193 4.527 0.004 0.000 0.319 42 F C 1.208 176.832 175.800 -0.294 0.000 1.129 42 F CA -0.586 57.327 58.000 -0.145 0.000 1.109 42 F CB 0.653 39.644 39.000 -0.015 0.000 1.262 42 F HN 0.017 nan 8.300 nan 0.000 0.534 43 H N 1.640 120.839 119.070 0.215 0.000 2.479 43 H HA 0.509 5.068 4.556 0.004 0.000 0.335 43 H C -0.495 174.913 175.328 0.132 0.000 1.142 43 H CA -0.492 55.631 56.048 0.126 0.000 1.234 43 H CB 1.856 31.673 29.762 0.091 0.000 1.503 43 H HN 0.309 nan 8.280 nan 0.000 0.510 44 I N 3.240 123.935 120.570 0.208 0.000 2.378 44 I HA 0.062 4.234 4.170 0.004 0.000 0.291 44 I C -0.570 175.637 176.117 0.151 0.000 0.992 44 I CA -0.892 60.504 61.300 0.159 0.000 1.154 44 I CB 2.000 40.068 38.000 0.115 0.000 1.315 44 I HN 0.123 nan 8.210 nan 0.000 0.448 45 L N 7.061 128.373 121.223 0.147 0.000 2.276 45 L HA 0.362 4.704 4.340 0.004 0.000 0.286 45 L C -0.070 176.884 176.870 0.140 0.000 1.024 45 L CA -0.130 54.785 54.840 0.126 0.000 0.826 45 L CB 0.838 42.961 42.059 0.107 0.000 1.211 45 L HN 0.468 nan 8.230 nan 0.000 0.422 46 E N 4.066 124.349 120.200 0.139 0.000 2.220 46 E HA 0.285 4.638 4.350 0.004 0.000 0.272 46 E C 0.426 177.101 176.600 0.125 0.000 1.099 46 E CA -0.104 56.389 56.400 0.156 0.000 0.907 46 E CB 0.555 30.357 29.700 0.170 0.000 1.022 46 E HN 0.876 nan 8.360 nan 0.000 0.428 47 G N 1.775 110.655 108.800 0.133 0.000 2.647 47 G HA2 -0.121 3.842 3.960 0.004 0.000 0.234 47 G HA3 -0.121 3.842 3.960 0.004 0.000 0.234 47 G C 1.127 176.077 174.900 0.083 0.000 1.252 47 G CA -0.032 45.138 45.100 0.116 0.000 0.846 47 G HN 0.582 nan 8.290 nan 0.000 0.589 48 S N 0.669 116.407 115.700 0.065 0.000 2.465 48 S HA -0.082 4.391 4.470 0.004 0.000 0.241 48 S C 1.754 176.374 174.600 0.033 0.000 1.000 48 S CA 0.842 59.068 58.200 0.044 0.000 0.964 48 S CB -0.160 63.059 63.200 0.030 0.000 0.763 48 S HN 0.436 nan 8.310 nan 0.000 0.512 49 L N 1.250 122.492 121.223 0.032 0.000 2.607 49 L HA 0.189 4.531 4.340 0.004 0.000 0.228 49 L C 0.253 177.122 176.870 -0.002 0.000 1.123 49 L CA -0.193 54.651 54.840 0.006 0.000 0.890 49 L CB -0.436 41.619 42.059 -0.006 0.000 1.103 49 L HN 0.160 nan 8.230 nan 0.000 0.468 50 T N 0.742 115.305 114.554 0.015 0.000 2.902 50 T HA 0.264 4.616 4.350 0.004 0.000 0.301 50 T C 1.253 175.971 174.700 0.030 0.000 1.012 50 T CA 1.013 63.109 62.100 -0.008 0.000 1.151 50 T CB 0.972 69.875 68.868 0.058 0.000 0.946 50 T HN 0.578 nan 8.240 nan 0.000 0.542 51 G N 2.904 111.713 108.800 0.015 0.000 2.195 51 G HA2 -0.216 3.746 3.960 0.004 0.000 0.246 51 G HA3 -0.216 3.746 3.960 0.004 0.000 0.246 51 G C 0.309 175.309 174.900 0.166 0.000 0.984 51 G CA -0.435 44.737 45.100 0.120 0.000 0.633 51 G HN 0.631 nan 8.290 nan 0.000 0.525 52 R N -0.615 119.919 120.500 0.057 0.000 2.549 52 R HA 0.698 5.041 4.340 0.004 0.000 0.267 52 R C -1.007 175.238 176.300 -0.092 0.000 1.045 52 R CA -0.722 55.365 56.100 -0.022 0.000 1.115 52 R CB 1.010 31.281 30.300 -0.049 0.000 1.121 52 R HN 0.341 nan 8.270 nan 0.000 0.543 53 Y N 0.288 120.330 120.300 -0.430 0.000 2.332 53 Y HA 0.186 4.738 4.550 0.002 0.000 0.325 53 Y C -1.111 174.478 175.900 -0.518 0.000 1.054 53 Y CA -1.233 56.493 58.100 -0.624 0.000 1.119 53 Y CB 1.471 39.165 38.460 -1.277 0.000 1.168 53 Y HN 0.610 nan 8.280 nan 0.000 0.439 54 D N 5.240 125.121 120.400 -0.864 0.000 2.938 54 D HA 0.239 4.882 4.640 0.004 0.000 0.369 54 D C -0.407 175.455 176.300 -0.731 0.000 1.301 54 D CA 0.158 53.704 54.000 -0.758 0.000 0.805 54 D CB -0.222 40.354 40.800 -0.374 0.000 1.161 54 D HN 0.585 nan 8.370 nan 0.000 0.474 55 Y N -0.975 118.571 120.300 -1.257 0.000 2.837 55 Y HA -0.490 4.062 4.550 0.003 0.000 0.470 55 Y C 1.511 177.228 175.900 -0.305 0.000 1.162 55 Y CA 1.834 59.523 58.100 -0.684 0.000 2.664 55 Y CB -1.776 36.540 38.460 -0.240 0.000 1.182 55 Y HN 0.273 nan 8.280 nan 0.000 0.621 56 Y N 2.993 123.300 120.300 0.012 0.000 2.546 56 Y HA 0.368 4.921 4.550 0.005 0.000 0.287 56 Y C 0.941 176.825 175.900 -0.026 0.000 1.158 56 Y CA 0.554 58.658 58.100 0.007 0.000 1.307 56 Y CB -0.014 38.453 38.460 0.012 0.000 1.036 56 Y HN 0.352 nan 8.280 nan 0.000 0.532 57 R N -0.372 119.744 120.500 -0.640 0.000 2.905 57 R HA 0.501 4.844 4.340 0.004 0.000 0.260 57 R C 0.559 176.651 176.300 -0.347 0.000 1.086 57 R CA -0.115 55.692 56.100 -0.488 0.000 0.978 57 R CB 0.955 30.855 30.300 -0.668 0.000 1.215 57 R HN 0.045 nan 8.270 nan 0.000 0.480 58 S N -1.171 114.395 115.700 -0.224 0.000 2.461 58 S HA 0.222 4.694 4.470 0.004 0.000 0.228 58 S C 0.838 175.330 174.600 -0.179 0.000 1.005 58 S CA 0.509 58.606 58.200 -0.172 0.000 0.942 58 S CB -0.021 63.118 63.200 -0.101 0.000 0.776 58 S HN 0.965 nan 8.310 nan 0.000 0.514 59 G N 0.775 109.462 108.800 -0.189 0.000 2.340 59 G HA2 0.420 4.383 3.960 0.004 0.000 0.299 59 G HA3 0.420 4.383 3.960 0.004 0.000 0.299 59 G C -0.752 174.066 174.900 -0.137 0.000 1.291 59 G CA -0.351 44.657 45.100 -0.152 0.000 0.841 59 G HN 0.675 nan 8.290 nan 0.000 0.500 60 S N -0.917 114.724 115.700 -0.099 0.000 2.587 60 S HA 0.296 4.769 4.470 0.004 0.000 0.260 60 S C 1.657 176.217 174.600 -0.067 0.000 1.353 60 S CA 0.121 58.274 58.200 -0.077 0.000 0.995 60 S CB 0.564 63.724 63.200 -0.067 0.000 0.912 60 S HN 0.600 nan 8.310 nan 0.000 0.568 61 I N 0.849 121.388 120.570 -0.053 0.000 2.163 61 I HA -0.209 3.964 4.170 0.004 0.000 0.243 61 I C 2.762 178.824 176.117 -0.091 0.000 1.085 61 I CA 1.356 62.634 61.300 -0.037 0.000 1.347 61 I CB -0.519 37.478 38.000 -0.006 0.000 1.044 61 I HN 0.621 nan 8.210 nan 0.000 0.408 62 Q N 0.738 120.445 119.800 -0.156 0.000 2.084 62 Q HA -0.215 4.127 4.340 0.004 0.000 0.202 62 Q C 2.054 177.992 176.000 -0.104 0.000 0.978 62 Q CA 1.567 57.257 55.803 -0.189 0.000 0.844 62 Q CB -0.382 28.238 28.738 -0.197 0.000 0.898 62 Q HN 0.577 nan 8.270 nan 0.000 0.426 63 E N 0.188 120.343 120.200 -0.076 0.000 2.118 63 E HA -0.168 4.185 4.350 0.004 0.000 0.195 63 E C 2.138 178.720 176.600 -0.029 0.000 0.992 63 E CA 0.863 57.233 56.400 -0.050 0.000 0.804 63 E CB -0.007 29.662 29.700 -0.052 0.000 0.741 63 E HN 0.238 nan 8.360 nan 0.000 0.458 64 R N 0.048 120.533 120.500 -0.024 0.000 2.093 64 R HA 0.031 4.374 4.340 0.004 0.000 0.224 64 R C 2.346 178.661 176.300 0.026 0.000 1.101 64 R CA 0.812 56.921 56.100 0.015 0.000 0.979 64 R CB -0.136 30.177 30.300 0.022 0.000 0.877 64 R HN 0.079 nan 8.270 nan 0.000 0.441 65 A N 1.629 124.452 122.820 0.006 0.000 1.883 65 A HA -0.212 4.110 4.320 0.004 0.000 0.217 65 A C 1.919 179.491 177.584 -0.019 0.000 1.186 65 A CA 1.439 53.480 52.037 0.006 0.000 0.624 65 A CB -0.287 18.732 19.000 0.032 0.000 0.822 65 A HN 0.174 nan 8.150 nan 0.000 0.444 66 K N -0.759 119.626 120.400 -0.025 0.000 2.026 66 K HA -0.190 4.132 4.320 0.004 0.000 0.208 66 K C 2.157 178.750 176.600 -0.012 0.000 1.048 66 K CA 1.530 57.803 56.287 -0.022 0.000 0.929 66 K CB -0.185 32.299 32.500 -0.026 0.000 0.713 66 K HN 0.674 nan 8.250 nan 0.000 0.439 67 E N 0.666 120.868 120.200 0.003 0.000 2.065 67 E HA -0.258 4.094 4.350 0.004 0.000 0.201 67 E C 1.993 178.592 176.600 -0.002 0.000 1.016 67 E CA 1.444 57.860 56.400 0.027 0.000 0.818 67 E CB -0.029 29.714 29.700 0.072 0.000 0.749 67 E HN 0.105 nan 8.360 nan 0.000 0.453 68 L N 1.126 122.315 121.223 -0.056 0.000 2.109 68 L HA -0.090 4.252 4.340 0.004 0.000 0.207 68 L C 1.563 178.345 176.870 -0.146 0.000 1.086 68 L CA 1.794 56.502 54.840 -0.219 0.000 0.760 68 L CB -0.493 41.373 42.059 -0.321 0.000 0.910 68 L HN 0.121 nan 8.230 nan 0.000 0.437 69 N N -0.585 118.062 118.700 -0.088 0.000 2.188 69 N HA -0.144 4.599 4.740 0.004 0.000 0.184 69 N C 1.852 177.346 175.510 -0.027 0.000 1.018 69 N CA 0.995 54.009 53.050 -0.059 0.000 0.858 69 N CB -0.213 38.248 38.487 -0.043 0.000 0.989 69 N HN 0.490 nan 8.380 nan 0.000 0.426 70 A N 1.288 124.097 122.820 -0.017 0.000 1.933 70 A HA -0.106 4.217 4.320 0.004 0.000 0.218 70 A C 2.118 179.707 177.584 0.009 0.000 1.175 70 A CA 1.018 53.056 52.037 0.001 0.000 0.628 70 A CB -0.642 18.364 19.000 0.010 0.000 0.814 70 A HN 0.177 nan 8.150 nan 0.000 0.444 71 L N -0.732 120.492 121.223 0.001 0.000 2.017 71 L HA -0.167 4.176 4.340 0.004 0.000 0.208 71 L C 2.499 179.386 176.870 0.027 0.000 1.073 71 L CA 1.343 56.193 54.840 0.017 0.000 0.745 71 L CB -0.582 41.480 42.059 0.004 0.000 0.894 71 L HN 0.356 nan 8.230 nan 0.000 0.432 72 I N -0.219 120.362 120.570 0.018 0.000 2.264 72 I HA -0.285 3.887 4.170 0.004 0.000 0.248 72 I C 2.385 178.530 176.117 0.045 0.000 1.111 72 I CA 1.359 62.702 61.300 0.072 0.000 1.382 72 I CB -0.222 37.827 38.000 0.081 0.000 1.060 72 I HN 0.216 nan 8.210 nan 0.000 0.418 73 R N 0.334 120.849 120.500 0.025 0.000 2.313 73 R HA 0.007 4.349 4.340 0.004 0.000 0.199 73 R C 0.580 176.889 176.300 0.014 0.000 0.958 73 R CA 0.012 56.122 56.100 0.018 0.000 1.047 73 R CB -0.275 30.034 30.300 0.014 0.000 0.955 73 R HN 0.170 nan 8.270 nan 0.000 0.481 74 N N 1.523 120.234 118.700 0.018 0.000 2.437 74 N HA 0.067 4.810 4.740 0.004 0.000 0.243 74 N C -1.794 173.724 175.510 0.014 0.000 1.041 74 N CA -2.286 50.775 53.050 0.018 0.000 0.940 74 N CB 1.374 39.877 38.487 0.027 0.000 1.133 74 N HN -0.098 nan 8.380 nan 0.000 0.506 75 P HA -0.069 nan 4.420 nan 0.000 0.225 75 P C 0.028 177.332 177.300 0.008 0.000 1.148 75 P CA 1.091 64.192 63.100 0.001 0.000 0.779 75 P CB 0.365 32.064 31.700 -0.002 0.000 0.780 76 N N -0.683 118.025 118.700 0.014 0.000 2.515 76 N HA 0.029 4.772 4.740 0.004 0.000 0.185 76 N C 0.057 175.589 175.510 0.038 0.000 1.109 76 N CA -0.052 53.009 53.050 0.019 0.000 0.903 76 N CB 0.022 38.515 38.487 0.009 0.000 0.969 76 N HN 0.006 nan 8.380 nan 0.000 0.450 77 V N 0.491 120.432 119.914 0.044 0.000 2.465 77 V HA 0.125 4.247 4.120 0.004 0.000 0.279 77 V C 0.588 176.720 176.094 0.063 0.000 1.045 77 V CA -0.076 62.264 62.300 0.067 0.000 0.938 77 V CB 1.747 33.615 31.823 0.075 0.000 0.986 77 V HN 0.104 nan 8.190 nan 0.000 0.467 78 S N 1.792 117.540 115.700 0.081 0.000 2.497 78 S HA 0.123 4.595 4.470 0.004 0.000 0.218 78 S C 0.260 174.908 174.600 0.081 0.000 1.023 78 S CA 0.109 58.349 58.200 0.067 0.000 0.913 78 S CB 0.387 63.630 63.200 0.072 0.000 0.800 78 S HN 0.830 nan 8.310 nan 0.000 0.505 79 C N 1.157 120.524 119.300 0.113 0.000 2.931 79 C HA 0.686 5.149 4.460 0.004 0.000 0.370 79 C C -1.108 173.993 174.990 0.185 0.000 1.071 79 C CA -0.985 58.119 59.018 0.143 0.000 1.266 79 C CB -0.285 27.521 27.740 0.111 0.000 1.691 79 C HN 0.400 nan 8.230 nan 0.000 0.511 83 T N 0.047 114.443 114.554 -0.263 0.000 2.942 83 T HA 0.399 4.751 4.350 0.004 0.000 0.265 83 T C 0.771 175.428 174.700 -0.071 0.000 1.062 83 T CA 1.133 63.167 62.100 -0.110 0.000 1.139 83 T CB -0.414 68.362 68.868 -0.153 0.000 0.883 83 T HN 0.994 nan 8.240 nan 0.000 0.468 84 I N -1.832 118.660 120.570 -0.130 0.000 3.016 84 I HA 0.519 4.691 4.170 0.004 0.000 0.307 84 I C 0.345 176.367 176.117 -0.158 0.000 1.516 84 I CA -0.811 60.427 61.300 -0.104 0.000 0.938 84 I CB 0.902 38.909 38.000 0.013 0.000 1.335 84 I HN 0.150 nan 8.210 nan 0.000 0.553 85 G N 0.706 109.409 108.800 -0.162 0.000 3.411 85 G HA2 0.753 4.716 3.960 0.004 0.000 0.186 85 G HA3 0.753 4.716 3.960 0.004 0.000 0.186 85 G C 0.170 175.044 174.900 -0.043 0.000 1.766 85 G CA -0.052 44.976 45.100 -0.119 0.000 0.971 85 G HN 1.591 nan 8.290 nan 0.000 0.590 89 S N 1.490 117.222 115.700 0.054 0.000 2.399 89 S HA -0.125 4.347 4.470 0.004 0.000 0.231 89 S C 1.832 176.460 174.600 0.046 0.000 1.022 89 S CA 1.323 59.560 58.200 0.062 0.000 0.983 89 S CB -0.138 63.105 63.200 0.072 0.000 0.803 89 S HN 0.541 nan 8.310 nan 0.000 0.480 90 N N 1.629 120.350 118.700 0.035 0.000 2.364 90 N HA -0.033 4.709 4.740 0.004 0.000 0.183 90 N C 1.219 176.722 175.510 -0.012 0.000 1.022 90 N CA 1.138 54.191 53.050 0.004 0.000 0.883 90 N CB -0.792 37.706 38.487 0.019 0.000 0.965 90 N HN 0.192 nan 8.380 nan 0.000 0.438 91 S N 0.866 116.586 115.700 0.033 0.000 2.399 91 S HA 0.074 4.546 4.470 0.004 0.000 0.231 91 S C 1.848 176.509 174.600 0.101 0.000 1.022 91 S CA 0.638 58.879 58.200 0.068 0.000 0.983 91 S CB -0.226 63.028 63.200 0.090 0.000 0.803 91 S HN 0.354 nan 8.310 nan 0.000 0.480 92 L N 0.787 122.051 121.223 0.069 0.000 2.291 92 L HA 0.020 4.363 4.340 0.004 0.000 0.214 92 L C 1.989 178.845 176.870 -0.025 0.000 1.120 92 L CA 0.613 55.514 54.840 0.103 0.000 0.799 92 L CB -0.799 41.294 42.059 0.056 0.000 0.925 92 L HN 0.299 nan 8.230 nan 0.000 0.446 93 L N 0.456 121.556 121.223 -0.206 0.000 2.081 93 L HA -0.176 4.167 4.340 0.004 0.000 0.212 93 L C -0.208 176.348 176.870 -0.523 0.000 1.080 93 L CA 1.570 56.126 54.840 -0.473 0.000 0.754 93 L CB -1.675 39.819 42.059 -0.941 0.000 0.893 93 L HN 0.249 nan 8.230 nan 0.000 0.433 94 P HA -0.138 nan 4.420 nan 0.000 0.226 94 P C 0.416 177.381 177.300 -0.558 0.000 1.153 94 P CA 1.309 64.040 63.100 -0.614 0.000 0.777 94 P CB 0.019 31.118 31.700 -1.002 0.000 0.794 95 Y N -2.203 118.102 120.300 0.010 0.000 2.481 95 Y HA 0.288 4.842 4.550 0.007 0.000 0.247 95 Y C 1.133 176.973 175.900 -0.102 0.000 1.151 95 Y CA -0.976 57.114 58.100 -0.017 0.000 1.238 95 Y CB -0.455 37.988 38.460 -0.029 0.000 1.179 95 Y HN -0.157 nan 8.280 nan 0.000 0.524 96 I N 1.392 121.866 120.570 -0.160 0.000 2.634 96 I HA -0.047 4.125 4.170 0.004 0.000 0.284 96 I C 0.315 176.110 176.117 -0.537 0.000 1.124 96 I CA 0.086 61.102 61.300 -0.473 0.000 1.417 96 I CB 0.556 38.006 38.000 -0.916 0.000 1.396 96 I HN 0.027 nan 8.210 nan 0.000 0.571 97 D N 5.793 125.995 120.400 -0.329 0.000 2.517 97 D HA 0.049 4.692 4.640 0.004 0.000 0.220 97 D C 0.694 176.926 176.300 -0.113 0.000 1.158 97 D CA 0.009 53.927 54.000 -0.136 0.000 0.992 97 D CB 0.145 40.922 40.800 -0.037 0.000 1.058 97 D HN 0.297 nan 8.370 nan 0.000 0.516 98 Y N 0.750 121.108 120.300 0.096 0.000 2.224 98 Y HA -0.143 4.410 4.550 0.005 0.000 0.289 98 Y C 2.035 178.026 175.900 0.152 0.000 1.146 98 Y CA 0.757 58.928 58.100 0.119 0.000 1.182 98 Y CB -0.011 38.498 38.460 0.080 0.000 0.983 98 Y HN 0.281 nan 8.280 nan 0.000 0.524 99 D N -0.187 120.356 120.400 0.238 0.000 2.117 99 D HA -0.161 4.481 4.640 0.004 0.000 0.197 99 D C 2.295 178.677 176.300 0.137 0.000 0.987 99 D CA 1.429 55.527 54.000 0.163 0.000 0.829 99 D CB -0.479 40.389 40.800 0.113 0.000 0.961 99 D HN 0.335 nan 8.370 nan 0.000 0.460 100 A N 0.368 123.260 122.820 0.121 0.000 1.877 100 A HA -0.174 4.149 4.320 0.004 0.000 0.216 100 A C 2.148 179.796 177.584 0.106 0.000 1.186 100 A CA 1.030 53.120 52.037 0.087 0.000 0.620 100 A CB -1.042 17.997 19.000 0.065 0.000 0.822 100 A HN 0.250 nan 8.150 nan 0.000 0.443 101 F N 0.311 120.283 119.950 0.037 0.000 2.102 101 F HA -0.208 4.321 4.527 0.003 0.000 0.298 101 F C 2.497 178.341 175.800 0.074 0.000 1.105 101 F CA 2.306 60.339 58.000 0.055 0.000 1.239 101 F CB -0.274 38.767 39.000 0.069 0.000 0.991 101 F HN 0.326 nan 8.300 nan 0.000 0.474 102 Q N -0.052 119.897 119.800 0.247 0.000 2.224 102 Q HA -0.182 4.160 4.340 0.004 0.000 0.203 102 Q C 1.651 177.664 176.000 0.022 0.000 0.970 102 Q CA 1.476 57.367 55.803 0.145 0.000 0.865 102 Q CB -0.091 28.750 28.738 0.172 0.000 0.922 102 Q HN 0.388 nan 8.270 nan 0.000 0.445 103 N N 0.216 118.925 118.700 0.015 0.000 2.409 103 N HA -0.030 4.712 4.740 0.004 0.000 0.179 103 N C -0.251 175.226 175.510 -0.055 0.000 1.032 103 N CA 0.637 53.682 53.050 -0.009 0.000 0.898 103 N CB 0.335 38.829 38.487 0.012 0.000 0.971 103 N HN 0.121 nan 8.380 nan 0.000 0.441 104 N N 0.756 119.386 118.700 -0.117 0.000 2.750 104 N HA 0.250 4.993 4.740 0.004 0.000 0.253 104 N C -2.859 172.440 175.510 -0.353 0.000 1.408 104 N CA -0.996 51.955 53.050 -0.165 0.000 0.780 104 N CB 1.915 40.340 38.487 -0.103 0.000 1.191 104 N HN -0.018 nan 8.380 nan 0.000 0.511 105 P HA -0.001 nan 4.420 nan 0.000 0.264 105 P C -0.253 176.816 177.300 -0.386 0.000 1.183 105 P CA 0.650 63.383 63.100 -0.612 0.000 0.763 105 P CB 0.849 32.417 31.700 -0.220 0.000 0.807 106 K N 2.133 122.308 120.400 -0.375 0.000 2.433 106 K HA 0.528 4.850 4.320 0.004 0.000 0.252 106 K C 0.258 177.003 176.600 0.242 0.000 1.015 106 K CA -1.092 55.191 56.287 -0.007 0.000 0.860 106 K CB 1.636 34.166 32.500 0.049 0.000 1.359 106 K HN 0.238 nan 8.250 nan 0.000 0.452 110 G N 4.050 112.976 108.800 0.210 0.000 2.315 110 G HA2 0.438 4.400 3.960 0.004 0.000 0.294 110 G HA3 0.438 4.400 3.960 0.004 0.000 0.294 110 G C -2.194 172.705 174.900 -0.002 0.000 1.300 110 G CA -0.024 45.151 45.100 0.124 0.000 0.843 110 G HN 1.275 nan 8.290 nan 0.000 0.527 111 Y N -1.880 118.236 120.300 -0.307 0.000 2.896 111 Y HA 0.789 5.342 4.550 0.005 0.000 0.317 111 Y C 1.011 176.799 175.900 -0.186 0.000 1.444 111 Y CA 0.259 57.987 58.100 -0.618 0.000 1.084 111 Y CB 0.976 38.846 38.460 -0.983 0.000 1.382 111 Y HN 2.258 nan 8.280 nan 0.000 0.471 112 S N 0.232 115.937 115.700 0.009 0.000 3.949 112 S HA -0.423 4.050 4.470 0.004 0.000 0.626 112 S C 1.091 175.726 174.600 0.059 0.000 2.168 112 S CA 2.074 60.272 58.200 -0.003 0.000 4.124 112 S CB -2.011 60.947 63.200 -0.404 0.000 0.220 112 S HN 1.257 nan 8.310 nan 0.000 0.750 113 D N 1.104 121.498 120.400 -0.010 0.000 2.221 113 D HA 0.097 4.740 4.640 0.004 0.000 0.204 113 D C 1.993 178.324 176.300 0.052 0.000 0.982 113 D CA 2.131 56.148 54.000 0.027 0.000 0.857 113 D CB -0.618 40.187 40.800 0.007 0.000 0.934 113 D HN 0.820 nan 8.370 nan 0.000 0.475 114 A N -0.683 122.154 122.820 0.028 0.000 2.125 114 A HA -0.144 4.179 4.320 0.004 0.000 0.219 114 A C 2.212 179.893 177.584 0.162 0.000 1.156 114 A CA 1.745 53.834 52.037 0.086 0.000 0.671 114 A CB -0.916 18.116 19.000 0.054 0.000 0.794 114 A HN 0.288 nan 8.150 nan 0.000 0.459 115 T N 0.527 115.208 114.554 0.211 0.000 2.714 115 T HA -0.259 4.094 4.350 0.004 0.000 0.268 115 T C 2.112 176.918 174.700 0.178 0.000 1.036 115 T CA 1.808 64.058 62.100 0.250 0.000 1.148 115 T CB -0.453 68.557 68.868 0.237 0.000 0.856 115 T HN 0.695 nan 8.240 nan 0.000 0.462 116 A N 0.923 123.826 122.820 0.139 0.000 1.902 116 A HA -0.007 4.315 4.320 0.004 0.000 0.217 116 A C 2.313 179.970 177.584 0.123 0.000 1.181 116 A CA 1.287 53.394 52.037 0.116 0.000 0.623 116 A CB -0.666 18.382 19.000 0.080 0.000 0.818 116 A HN 0.516 nan 8.150 nan 0.000 0.443 117 L N -0.974 120.326 121.223 0.129 0.000 2.131 117 L HA -0.052 4.290 4.340 0.004 0.000 0.206 117 L C 2.524 179.475 176.870 0.134 0.000 1.087 117 L CA 0.565 55.479 54.840 0.123 0.000 0.767 117 L CB -0.547 41.596 42.059 0.138 0.000 0.917 117 L HN 0.344 nan 8.230 nan 0.000 0.441 118 L N -0.268 121.054 121.223 0.166 0.000 2.017 118 L HA -0.235 4.107 4.340 0.004 0.000 0.208 118 L C 2.497 179.472 176.870 0.175 0.000 1.073 118 L CA 1.374 56.318 54.840 0.173 0.000 0.745 118 L CB -0.434 41.762 42.059 0.229 0.000 0.894 118 L HN 0.250 nan 8.230 nan 0.000 0.432 119 L N -0.866 120.468 121.223 0.185 0.000 2.109 119 L HA -0.050 4.292 4.340 0.004 0.000 0.207 119 L C 2.702 179.688 176.870 0.194 0.000 1.086 119 L CA 1.041 56.004 54.840 0.205 0.000 0.760 119 L CB -1.099 41.069 42.059 0.182 0.000 0.910 119 L HN 0.303 nan 8.230 nan 0.000 0.437 120 G N 0.645 109.554 108.800 0.183 0.000 2.476 120 G HA2 -0.275 3.688 3.960 0.004 0.000 0.218 120 G HA3 -0.275 3.688 3.960 0.004 0.000 0.218 120 G C 1.587 176.586 174.900 0.165 0.000 1.164 120 G CA 0.908 46.138 45.100 0.216 0.000 0.768 120 G HN 0.267 nan 8.290 nan 0.000 0.560 121 I N -0.776 119.896 120.570 0.169 0.000 2.252 121 I HA -0.124 4.049 4.170 0.004 0.000 0.245 121 I C 2.455 178.604 176.117 0.053 0.000 1.102 121 I CA 1.098 62.448 61.300 0.085 0.000 1.385 121 I CB -0.186 37.688 38.000 -0.210 0.000 1.064 121 I HN 0.288 nan 8.210 nan 0.000 0.414 122 Y N 1.696 121.997 120.300 0.002 0.000 2.242 122 Y HA -0.217 4.335 4.550 0.004 0.000 0.291 122 Y C 2.406 178.303 175.900 -0.006 0.000 1.137 122 Y CA 1.237 59.344 58.100 0.012 0.000 1.181 122 Y CB -0.435 38.032 38.460 0.011 0.000 0.989 122 Y HN 0.105 nan 8.280 nan 0.000 0.527 123 A N 0.443 123.140 122.820 -0.206 0.000 1.972 123 A HA -0.118 4.204 4.320 0.004 0.000 0.219 123 A C 2.165 179.554 177.584 -0.324 0.000 1.169 123 A CA 1.662 53.511 52.037 -0.314 0.000 0.635 123 A CB -0.359 18.544 19.000 -0.161 0.000 0.810 123 A HN 0.365 nan 8.150 nan 0.000 0.446 124 K N -0.971 119.260 120.400 -0.282 0.000 2.262 124 K HA -0.008 4.314 4.320 0.004 0.000 0.200 124 K C 1.837 178.337 176.600 -0.167 0.000 1.049 124 K CA 1.631 57.726 56.287 -0.321 0.000 0.979 124 K CB -0.048 32.076 32.500 -0.626 0.000 0.773 124 K HN 0.702 nan 8.250 nan 0.000 0.474 125 T N -4.413 110.089 114.554 -0.087 0.000 2.955 125 T HA 0.203 4.556 4.350 0.004 0.000 0.251 125 T C 1.417 176.116 174.700 -0.001 0.000 1.002 125 T CA 0.825 62.950 62.100 0.041 0.000 0.970 125 T CB 0.651 69.665 68.868 0.242 0.000 1.091 125 T HN 0.221 nan 8.240 nan 0.000 0.495 126 G N 1.736 110.445 108.800 -0.152 0.000 2.184 126 G HA2 -0.221 3.741 3.960 0.004 0.000 0.264 126 G HA3 -0.221 3.741 3.960 0.004 0.000 0.264 126 G C 0.023 175.009 174.900 0.143 0.000 0.975 126 G CA 0.245 45.233 45.100 -0.186 0.000 0.642 126 G HN 0.681 nan 8.290 nan 0.000 0.536 127 I N 2.580 123.300 120.570 0.249 0.000 2.416 127 I HA 0.300 4.473 4.170 0.004 0.000 0.288 127 I C -1.727 174.629 176.117 0.398 0.000 1.051 127 I CA -2.190 59.316 61.300 0.343 0.000 1.375 127 I CB 1.143 39.407 38.000 0.441 0.000 1.407 127 I HN -0.124 nan 8.210 nan 0.000 0.516 128 P HA 0.104 nan 4.420 nan 0.000 0.269 128 P C -0.496 176.710 177.300 -0.156 0.000 1.209 128 P CA -0.143 62.955 63.100 -0.005 0.000 0.776 128 P CB 0.639 32.288 31.700 -0.086 0.000 0.876 129 T N -1.149 113.199 114.554 -0.342 0.000 2.858 129 T HA 0.739 5.092 4.350 0.004 0.000 0.285 129 T C -1.040 173.301 174.700 -0.599 0.000 1.052 129 T CA -0.673 61.256 62.100 -0.285 0.000 1.009 129 T CB 0.897 69.796 68.868 0.051 0.000 1.241 129 T HN 0.044 nan 8.240 nan 0.000 0.542 130 F N 0.498 120.550 119.950 0.169 0.000 2.507 130 F HA 0.452 4.981 4.527 0.004 0.000 0.328 130 F C -0.791 175.128 175.800 0.199 0.000 1.136 130 F CA -1.164 56.927 58.000 0.150 0.000 0.930 130 F CB 1.508 40.586 39.000 0.129 0.000 1.166 130 F HN 0.621 nan 8.300 nan 0.000 0.436 131 Y N 2.836 123.265 120.300 0.215 0.000 2.504 131 Y HA 0.603 5.156 4.550 0.004 0.000 0.351 131 Y C 0.294 176.303 175.900 0.182 0.000 0.988 131 Y CA -0.086 58.147 58.100 0.222 0.000 1.239 131 Y CB 0.275 38.896 38.460 0.268 0.000 1.128 131 Y HN 0.695 nan 8.280 nan 0.000 0.525 132 G N 5.123 113.879 108.800 -0.074 0.000 2.554 132 G HA2 0.291 4.254 3.960 0.004 0.000 0.306 132 G HA3 0.291 4.254 3.960 0.004 0.000 0.306 132 G C -3.257 171.602 174.900 -0.068 0.000 1.320 132 G CA -1.466 43.617 45.100 -0.028 0.000 0.800 132 G HN 0.184 nan 8.290 nan 0.000 0.481 133 P HA 0.342 nan 4.420 nan 0.000 0.263 133 P C -0.214 177.116 177.300 0.051 0.000 1.175 133 P CA 0.557 63.550 63.100 -0.178 0.000 0.761 133 P CB 0.806 32.215 31.700 -0.486 0.000 0.794 134 A N 3.135 126.035 122.820 0.134 0.000 2.325 134 A HA 0.345 4.667 4.320 0.004 0.000 0.333 134 A C 1.056 178.697 177.584 0.095 0.000 1.155 134 A CA -0.549 51.561 52.037 0.122 0.000 0.814 134 A CB 0.384 19.416 19.000 0.053 0.000 1.206 134 A HN 0.577 nan 8.150 nan 0.000 0.482 135 L N 3.401 124.706 121.223 0.138 0.000 1.970 135 L HA -0.136 4.207 4.340 0.004 0.000 0.212 135 L C 1.998 178.963 176.870 0.159 0.000 1.071 135 L CA 2.571 57.546 54.840 0.226 0.000 0.751 135 L CB -0.498 41.688 42.059 0.212 0.000 0.889 135 L HN 0.510 nan 8.230 nan 0.000 0.432 136 V N 0.610 120.591 119.914 0.112 0.000 2.283 136 V HA -0.081 4.042 4.120 0.004 0.000 0.243 136 V C -0.285 175.800 176.094 -0.016 0.000 1.039 136 V CA 1.902 64.236 62.300 0.056 0.000 1.016 136 V CB -2.145 29.716 31.823 0.064 0.000 0.650 136 V HN 0.405 nan 8.190 nan 0.000 0.449 137 P HA -0.068 nan 4.420 nan 0.000 0.217 137 P C 1.711 179.112 177.300 0.169 0.000 1.150 137 P CA 1.655 64.914 63.100 0.265 0.000 0.832 137 P CB 0.051 32.030 31.700 0.465 0.000 0.787 138 S N -1.029 114.687 115.700 0.027 0.000 2.387 138 S HA 0.082 4.554 4.470 0.004 0.000 0.221 138 S C 1.415 175.812 174.600 -0.338 0.000 1.041 138 S CA 0.787 58.871 58.200 -0.193 0.000 0.959 138 S CB -0.644 62.245 63.200 -0.519 0.000 0.843 138 S HN 0.037 nan 8.310 nan 0.000 0.488 139 F N 1.321 121.203 119.950 -0.114 0.000 2.727 139 F HA 0.370 4.899 4.527 0.004 0.000 0.302 139 F C 2.095 177.703 175.800 -0.320 0.000 1.097 139 F CA -0.391 57.456 58.000 -0.254 0.000 1.330 139 F CB -0.364 38.531 39.000 -0.175 0.000 1.084 139 F HN 0.267 nan 8.300 nan 0.000 0.578 140 G N -0.712 108.003 108.800 -0.142 0.000 2.880 140 G HA2 -0.085 3.878 3.960 0.004 0.000 0.209 140 G HA3 -0.085 3.878 3.960 0.004 0.000 0.209 140 G C 0.444 175.060 174.900 -0.474 0.000 1.157 140 G CA -0.031 44.882 45.100 -0.313 0.000 0.779 140 G HN 0.163 nan 8.290 nan 0.000 0.539 141 E N 0.524 120.508 120.200 -0.360 0.000 2.414 141 E HA 0.231 4.584 4.350 0.004 0.000 0.263 141 E C -0.319 176.071 176.600 -0.349 0.000 1.000 141 E CA -0.608 55.579 56.400 -0.355 0.000 0.914 141 E CB 0.026 29.532 29.700 -0.323 0.000 0.948 141 E HN 0.109 nan 8.360 nan 0.000 0.444 142 F N 2.507 122.374 119.950 -0.138 0.000 2.496 142 F HA 0.059 4.588 4.527 0.004 0.000 0.344 142 F C 1.384 177.146 175.800 -0.064 0.000 1.155 142 F CA 0.192 58.139 58.000 -0.090 0.000 1.302 142 F CB 0.302 39.264 39.000 -0.064 0.000 1.159 142 F HN 0.454 nan 8.300 nan 0.000 0.595 143 E N 3.379 123.679 120.200 0.167 0.000 2.467 143 E HA -0.077 4.276 4.350 0.004 0.000 0.264 143 E C -1.516 175.105 176.600 0.034 0.000 1.020 143 E CA -0.766 55.680 56.400 0.077 0.000 0.945 143 E CB 0.251 29.995 29.700 0.073 0.000 0.942 143 E HN 0.329 nan 8.360 nan 0.000 0.449 144 P HA 0.011 nan 4.420 nan 0.000 0.245 144 P C 0.777 178.010 177.300 -0.111 0.000 1.199 144 P CA 0.506 63.519 63.100 -0.144 0.000 0.807 144 P CB 0.224 31.750 31.700 -0.289 0.000 1.002 145 F N 0.523 120.485 119.950 0.020 0.000 2.134 145 F HA -0.143 4.387 4.527 0.004 0.000 0.299 145 F C 2.588 178.408 175.800 0.034 0.000 1.097 145 F CA 1.040 59.071 58.000 0.052 0.000 1.264 145 F CB -1.555 37.472 39.000 0.044 0.000 1.001 145 F HN -0.234 nan 8.300 nan 0.000 0.479 146 V N 0.486 120.470 119.914 0.118 0.000 2.370 146 V HA -0.334 3.789 4.120 0.004 0.000 0.252 146 V C 1.878 178.021 176.094 0.081 0.000 1.068 146 V CA 2.525 64.803 62.300 -0.036 0.000 1.061 146 V CB -0.395 31.225 31.823 -0.338 0.000 0.656 146 V HN 0.309 nan 8.190 nan 0.000 0.455 147 D N -0.762 119.723 120.400 0.141 0.000 2.224 147 D HA -0.100 4.543 4.640 0.004 0.000 0.205 147 D C 1.793 178.217 176.300 0.206 0.000 0.965 147 D CA 1.225 55.380 54.000 0.258 0.000 0.852 147 D CB -0.154 40.763 40.800 0.196 0.000 0.947 147 D HN 0.550 nan 8.370 nan 0.000 0.494 148 D N 0.144 120.608 120.400 0.107 0.000 2.162 148 D HA -0.051 4.591 4.640 0.004 0.000 0.203 148 D C 1.904 178.061 176.300 -0.239 0.000 0.967 148 D CA 0.821 54.758 54.000 -0.106 0.000 0.840 148 D CB -0.074 40.751 40.800 0.041 0.000 0.972 148 D HN 0.090 nan 8.370 nan 0.000 0.482 149 T N 0.374 114.988 114.554 0.099 0.000 2.746 149 T HA -0.202 4.151 4.350 0.004 0.000 0.267 149 T C 1.813 176.671 174.700 0.263 0.000 1.039 149 T CA 0.892 63.097 62.100 0.175 0.000 1.142 149 T CB -0.424 68.485 68.868 0.068 0.000 0.866 149 T HN 0.185 nan 8.240 nan 0.000 0.444 150 Y N 2.174 122.625 120.300 0.252 0.000 2.181 150 Y HA -0.119 4.434 4.550 0.004 0.000 0.288 150 Y C 2.444 178.554 175.900 0.350 0.000 1.146 150 Y CA 1.614 59.986 58.100 0.453 0.000 1.164 150 Y CB -0.292 38.480 38.460 0.519 0.000 0.982 150 Y HN 0.059 nan 8.280 nan 0.000 0.515 151 K N -0.765 119.711 120.400 0.127 0.000 2.015 151 K HA -0.287 4.035 4.320 0.004 0.000 0.216 151 K C 1.869 178.489 176.600 0.034 0.000 1.052 151 K CA 2.401 58.679 56.287 -0.014 0.000 0.937 151 K CB -0.669 31.745 32.500 -0.143 0.000 0.719 151 K HN 0.350 nan 8.250 nan 0.000 0.446 152 Y N -0.199 120.220 120.300 0.197 0.000 2.181 152 Y HA -0.171 4.381 4.550 0.004 0.000 0.288 152 Y C 2.205 178.204 175.900 0.165 0.000 1.146 152 Y CA 1.132 59.340 58.100 0.179 0.000 1.164 152 Y CB -1.099 37.453 38.460 0.153 0.000 0.982 152 Y HN 0.179 nan 8.280 nan 0.000 0.515 153 F N 0.025 120.068 119.950 0.155 0.000 2.126 153 F HA -0.226 4.304 4.527 0.004 0.000 0.299 153 F C 2.008 177.760 175.800 -0.080 0.000 1.096 153 F CA 1.488 59.528 58.000 0.066 0.000 1.255 153 F CB -0.425 38.694 39.000 0.198 0.000 0.997 153 F HN -0.036 nan 8.300 nan 0.000 0.479 154 L N -0.078 121.064 121.223 -0.135 0.000 2.044 154 L HA -0.155 4.187 4.340 0.004 0.000 0.205 154 L C 2.394 179.147 176.870 -0.194 0.000 1.075 154 L CA 1.648 56.283 54.840 -0.341 0.000 0.747 154 L CB -0.814 41.014 42.059 -0.385 0.000 0.903 154 L HN 0.195 nan 8.230 nan 0.000 0.435 155 E N -0.630 119.633 120.200 0.105 0.000 2.118 155 E HA -0.197 4.155 4.350 0.004 0.000 0.195 155 E C 1.931 178.628 176.600 0.162 0.000 0.992 155 E CA 1.893 58.471 56.400 0.297 0.000 0.804 155 E CB 0.076 30.016 29.700 0.400 0.000 0.741 155 E HN 0.434 nan 8.360 nan 0.000 0.458 156 T N 0.240 114.865 114.554 0.118 0.000 2.976 156 T HA 0.065 4.418 4.350 0.004 0.000 0.257 156 T C 1.718 176.488 174.700 0.117 0.000 1.051 156 T CA 0.572 62.756 62.100 0.140 0.000 1.141 156 T CB 0.178 69.101 68.868 0.092 0.000 0.881 156 T HN 0.060 nan 8.240 nan 0.000 0.461 157 L N -0.566 120.534 121.223 -0.206 0.000 2.575 157 L HA 0.434 4.777 4.340 0.004 0.000 0.228 157 L C 1.885 178.563 176.870 -0.320 0.000 1.075 157 L CA 0.268 54.909 54.840 -0.332 0.000 0.867 157 L CB 0.072 41.730 42.059 -0.668 0.000 1.097 157 L HN 0.144 nan 8.230 nan 0.000 0.485 158 L N -1.429 119.581 121.223 -0.355 0.000 2.435 158 L HA 0.250 4.593 4.340 0.004 0.000 0.195 158 L C 0.818 177.537 176.870 -0.251 0.000 1.072 158 L CA 0.222 54.841 54.840 -0.369 0.000 0.833 158 L CB 0.318 42.039 42.059 -0.562 0.000 1.081 158 L HN 0.108 nan 8.230 nan 0.000 0.485 159 H N 0.959 119.959 119.070 -0.115 0.000 2.771 159 H HA 0.081 4.640 4.556 0.004 0.000 0.364 159 H C -0.704 174.562 175.328 -0.103 0.000 1.133 159 H CA -0.579 55.428 56.048 -0.068 0.000 1.423 159 H CB 0.380 30.131 29.762 -0.018 0.000 1.425 159 H HN 0.210 nan 8.280 nan 0.000 0.606 160 D N 2.549 122.984 120.400 0.059 0.000 2.304 160 D HA 0.075 4.717 4.640 0.004 0.000 0.250 160 D C -0.065 176.198 176.300 -0.062 0.000 1.107 160 D CA -0.040 53.928 54.000 -0.053 0.000 0.885 160 D CB 1.269 42.043 40.800 -0.043 0.000 1.192 160 D HN 0.379 nan 8.370 nan 0.000 0.436 161 Q N 0.525 120.237 119.800 -0.146 0.000 2.337 161 Q HA 0.562 4.904 4.340 0.004 0.000 0.270 161 Q C -0.677 175.289 176.000 -0.057 0.000 1.043 161 Q CA -0.860 54.873 55.803 -0.117 0.000 0.794 161 Q CB 2.467 31.003 28.738 -0.336 0.000 1.281 161 Q HN 0.501 nan 8.270 nan 0.000 0.446 162 A N 3.241 126.086 122.820 0.042 0.000 2.371 162 A HA 0.629 4.951 4.320 0.004 0.000 0.257 162 A C -0.263 177.410 177.584 0.149 0.000 1.089 162 A CA -0.304 51.772 52.037 0.065 0.000 0.794 162 A CB 0.418 19.462 19.000 0.073 0.000 1.029 162 A HN 0.676 nan 8.150 nan 0.000 0.488 163 L N 1.847 123.151 121.223 0.135 0.000 2.331 163 L HA 0.436 4.779 4.340 0.004 0.000 0.275 163 L C -2.007 174.961 176.870 0.163 0.000 1.022 163 L CA -1.883 53.077 54.840 0.200 0.000 0.812 163 L CB 1.096 43.254 42.059 0.164 0.000 1.257 163 L HN 0.522 nan 8.230 nan 0.000 0.435 164 P HA 0.078 nan 4.420 nan 0.000 0.271 164 P C -1.333 176.200 177.300 0.388 0.000 1.216 164 P CA -0.107 63.157 63.100 0.273 0.000 0.771 164 P CB 0.221 32.042 31.700 0.202 0.000 0.864 165 Y N 2.973 123.433 120.300 0.265 0.000 2.367 165 Y HA 0.346 4.899 4.550 0.004 0.000 0.342 165 Y C 0.034 175.983 175.900 0.081 0.000 0.979 165 Y CA -1.517 56.715 58.100 0.221 0.000 1.161 165 Y CB 0.328 38.997 38.460 0.348 0.000 1.155 165 Y HN 0.309 nan 8.280 nan 0.000 0.503 166 N N 5.738 124.199 118.700 -0.398 0.000 2.488 166 N HA 0.223 4.966 4.740 0.004 0.000 0.274 166 N C -1.174 173.884 175.510 -0.754 0.000 1.111 166 N CA -0.251 52.395 53.050 -0.673 0.000 0.974 166 N CB 0.495 38.703 38.487 -0.464 0.000 1.089 166 N HN 0.546 nan 8.380 nan 0.000 0.465 167 I N 3.362 123.618 120.570 -0.523 0.000 2.291 167 I HA 0.168 4.340 4.170 0.004 0.000 0.290 167 I C 0.429 176.506 176.117 -0.067 0.000 1.050 167 I CA -0.438 60.687 61.300 -0.291 0.000 1.245 167 I CB 0.366 38.321 38.000 -0.075 0.000 1.405 167 I HN 0.443 nan 8.210 nan 0.000 0.478 168 K N 5.679 126.009 120.400 -0.117 0.000 2.298 168 K HA 0.218 4.541 4.320 0.004 0.000 0.280 168 K C 0.128 176.623 176.600 -0.176 0.000 1.032 168 K CA -0.469 55.747 56.287 -0.120 0.000 0.958 168 K CB 0.893 33.373 32.500 -0.033 0.000 0.978 168 K HN 0.465 nan 8.250 nan 0.000 0.472 169 Q N 3.142 122.662 119.800 -0.467 0.000 2.297 169 Q HA 0.100 4.442 4.340 0.004 0.000 0.267 169 Q C -2.171 173.663 176.000 -0.278 0.000 1.006 169 Q CA -1.765 53.604 55.803 -0.723 0.000 0.896 169 Q CB 0.201 28.264 28.738 -1.125 0.000 1.186 169 Q HN 0.283 nan 8.270 nan 0.000 0.392 170 P HA -0.033 nan 4.420 nan 0.000 0.269 170 P C 0.232 177.514 177.300 -0.029 0.000 1.209 170 P CA 0.118 63.287 63.100 0.115 0.000 0.776 170 P CB 0.643 32.524 31.700 0.302 0.000 0.876 171 L N 0.760 121.917 121.223 -0.109 0.000 2.156 171 L HA 0.023 4.366 4.340 0.004 0.000 0.208 171 L C 0.359 176.886 176.870 -0.571 0.000 1.095 171 L CA 1.253 55.809 54.840 -0.473 0.000 0.770 171 L CB -0.329 41.253 42.059 -0.795 0.000 0.914 171 L HN 0.339 nan 8.230 nan 0.000 0.439 172 F N -1.312 118.802 119.950 0.273 0.000 2.603 172 F HA 0.489 5.018 4.527 0.004 0.000 0.317 172 F C -0.282 175.906 175.800 0.647 0.000 1.066 172 F CA -1.190 57.045 58.000 0.392 0.000 0.941 172 F CB 1.499 40.663 39.000 0.274 0.000 1.291 172 F HN -0.097 nan 8.300 nan 0.000 0.472 173 W N 0.157 121.798 121.300 0.568 0.000 3.018 173 W HA 0.816 5.479 4.660 0.004 0.000 0.352 173 W C -1.881 174.720 176.519 0.138 0.000 1.230 173 W CA -1.459 56.074 57.345 0.313 0.000 1.162 173 W CB 1.371 30.941 29.460 0.183 0.000 1.483 173 W HN 0.650 nan 8.180 nan 0.000 0.584 174 S N 0.512 116.025 115.700 -0.311 0.000 2.537 174 S HA 0.302 4.774 4.470 0.004 0.000 0.271 174 S C -1.026 173.527 174.600 -0.078 0.000 1.148 174 S CA -0.158 57.720 58.200 -0.536 0.000 0.868 174 S CB 1.307 64.221 63.200 -0.477 0.000 1.115 174 S HN 0.558 nan 8.310 nan 0.000 0.461 175 D N 1.683 122.050 120.400 -0.054 0.000 2.650 175 D HA 0.175 4.818 4.640 0.004 0.000 0.265 175 D C -0.245 176.151 176.300 0.159 0.000 1.339 175 D CA -0.277 53.838 54.000 0.191 0.000 0.816 175 D CB -0.068 40.961 40.800 0.380 0.000 1.091 175 D HN 0.578 nan 8.370 nan 0.000 0.483 176 E N 0.278 120.525 120.200 0.079 0.000 2.414 176 E HA 0.032 4.384 4.350 0.004 0.000 0.263 176 E C -0.659 176.071 176.600 0.216 0.000 1.000 176 E CA -0.198 56.275 56.400 0.122 0.000 0.914 176 E CB 0.713 30.452 29.700 0.065 0.000 0.948 176 E HN 0.121 nan 8.360 nan 0.000 0.444 177 F N 6.218 126.209 119.950 0.069 0.000 2.606 177 F HA 0.259 4.789 4.527 0.004 0.000 0.347 177 F C -0.233 175.618 175.800 0.084 0.000 1.207 177 F CA -0.363 57.680 58.000 0.072 0.000 1.306 177 F CB -0.480 38.538 39.000 0.031 0.000 1.657 177 F HN 0.276 nan 8.300 nan 0.000 0.606 178 I N -1.714 118.846 120.570 -0.016 0.000 3.279 178 I HA 0.476 4.649 4.170 0.004 0.000 0.315 178 I C -0.376 175.773 176.117 0.053 0.000 1.225 178 I CA -1.303 59.982 61.300 -0.025 0.000 0.947 178 I CB 1.730 39.748 38.000 0.029 0.000 1.293 178 I HN -0.005 nan 8.210 nan 0.000 0.468 179 N N 1.285 120.033 118.700 0.080 0.000 2.735 179 N HA -0.213 4.530 4.740 0.004 0.000 0.248 179 N C -0.050 175.632 175.510 0.285 0.000 1.083 179 N CA 1.326 54.488 53.050 0.186 0.000 0.703 179 N CB -1.288 37.319 38.487 0.200 0.000 1.005 179 N HN 0.967 nan 8.380 nan 0.000 0.550 180 W N 0.649 121.949 121.300 0.000 0.000 2.424 180 W HA -0.064 4.598 4.660 0.003 0.000 0.323 180 W C 1.629 178.169 176.519 0.034 0.000 1.175 180 W CA 1.402 58.734 57.345 -0.023 0.000 1.312 180 W CB 0.069 29.458 29.460 -0.118 0.000 1.186 180 W HN 0.117 nan 8.180 nan 0.000 0.463 181 E N 0.024 120.280 120.200 0.092 0.000 2.057 181 E HA -0.026 4.327 4.350 0.004 0.000 0.190 181 E C 0.243 176.921 176.600 0.130 0.000 0.969 181 E CA 0.896 57.292 56.400 -0.006 0.000 0.812 181 E CB -0.129 29.604 29.700 0.054 0.000 0.777 181 E HN 0.373 nan 8.360 nan 0.000 0.455 182 E N 1.289 121.583 120.200 0.156 0.000 2.207 182 E HA 0.351 4.703 4.350 0.004 0.000 0.270 182 E C -0.559 176.070 176.600 0.049 0.000 0.927 182 E CA -0.655 55.828 56.400 0.139 0.000 0.799 182 E CB 2.138 31.868 29.700 0.049 0.000 1.172 182 E HN -0.153 nan 8.360 nan 0.000 0.404 183 K N 0.840 121.095 120.400 -0.241 0.000 2.322 183 K HA 0.116 4.439 4.320 0.004 0.000 0.283 183 K C 0.466 176.915 176.600 -0.251 0.000 1.042 183 K CA 0.189 56.172 56.287 -0.507 0.000 0.958 183 K CB 0.501 32.322 32.500 -1.130 0.000 0.984 183 K HN 0.672 nan 8.250 nan 0.000 0.473 184 T N 0.589 115.044 114.554 -0.165 0.000 3.058 184 T HA 0.203 4.555 4.350 0.004 0.000 0.278 184 T C -0.523 174.122 174.700 -0.091 0.000 0.974 184 T CA -0.419 61.618 62.100 -0.105 0.000 0.893 184 T CB -0.211 68.624 68.868 -0.054 0.000 1.138 184 T HN 0.716 nan 8.240 nan 0.000 0.529 185 K N -0.396 119.939 120.400 -0.108 0.000 2.894 185 K HA 0.277 4.599 4.320 0.004 0.000 0.293 185 K C -2.066 174.487 176.600 -0.077 0.000 1.091 185 K CA -0.841 55.398 56.287 -0.080 0.000 0.865 185 K CB 0.241 32.714 32.500 -0.046 0.000 1.441 185 K HN -0.176 nan 8.250 nan 0.000 0.361 186 E N 2.281 122.441 120.200 -0.066 0.000 2.290 186 E HA 0.129 4.482 4.350 0.004 0.000 0.277 186 E C -0.642 175.951 176.600 -0.011 0.000 1.035 186 E CA -0.202 56.167 56.400 -0.052 0.000 0.873 186 E CB 1.024 30.683 29.700 -0.069 0.000 1.029 186 E HN 0.343 nan 8.360 nan 0.000 0.419 187 K N 1.985 122.410 120.400 0.041 0.000 2.485 187 K HA -0.026 4.296 4.320 0.004 0.000 0.277 187 K C 0.553 177.197 176.600 0.073 0.000 0.990 187 K CA 0.217 56.558 56.287 0.090 0.000 0.994 187 K CB 0.580 33.202 32.500 0.204 0.000 0.906 187 K HN 0.443 nan 8.250 nan 0.000 0.488 188 E N 2.624 122.845 120.200 0.036 0.000 2.414 188 E HA -0.046 4.306 4.350 0.004 0.000 0.263 188 E C -0.675 175.952 176.600 0.045 0.000 1.000 188 E CA -0.155 56.244 56.400 -0.002 0.000 0.914 188 E CB 0.471 30.150 29.700 -0.034 0.000 0.948 188 E HN 0.328 nan 8.360 nan 0.000 0.444 189 L N 6.277 127.477 121.223 -0.039 0.000 2.358 189 L HA 0.256 4.599 4.340 0.004 0.000 0.274 189 L C 0.383 177.313 176.870 0.101 0.000 1.136 189 L CA -0.148 54.651 54.840 -0.069 0.000 0.970 189 L CB -0.001 41.713 42.059 -0.575 0.000 1.314 189 L HN 0.313 nan 8.230 nan 0.000 0.427 190 R N 2.949 123.516 120.500 0.113 0.000 2.389 190 R HA 0.251 4.593 4.340 0.004 0.000 0.295 190 R C -2.292 174.262 176.300 0.424 0.000 1.075 190 R CA -1.806 54.359 56.100 0.108 0.000 1.005 190 R CB 0.232 30.352 30.300 -0.300 0.000 0.987 190 R HN 0.172 nan 8.270 nan 0.000 0.452 191 P HA -0.057 nan 4.420 nan 0.000 0.264 191 P C -0.780 176.748 177.300 0.381 0.000 1.193 191 P CA 0.215 63.513 63.100 0.329 0.000 0.763 191 P CB 0.528 32.358 31.700 0.217 0.000 0.810 192 N N 2.947 121.798 118.700 0.252 0.000 2.472 192 N HA 0.430 5.173 4.740 0.004 0.000 0.289 192 N C -0.909 174.611 175.510 0.015 0.000 1.156 192 N CA -0.437 52.745 53.050 0.220 0.000 0.940 192 N CB 0.653 39.255 38.487 0.192 0.000 1.200 192 N HN 0.293 nan 8.380 nan 0.000 0.511 193 N N -0.414 118.272 118.700 -0.023 0.000 2.598 193 N HA 0.366 5.109 4.740 0.004 0.000 0.263 193 N C -1.491 174.070 175.510 0.085 0.000 1.254 193 N CA -0.676 52.339 53.050 -0.059 0.000 0.863 193 N CB 0.964 39.453 38.487 0.003 0.000 1.586 193 N HN 0.354 nan 8.380 nan 0.000 0.491 194 W N 1.078 122.351 121.300 -0.046 0.000 2.415 194 W HA 0.627 5.289 4.660 0.004 0.000 0.355 194 W C -0.317 176.170 176.519 -0.054 0.000 1.161 194 W CA -0.592 56.728 57.345 -0.042 0.000 1.315 194 W CB 0.212 29.672 29.460 -0.001 0.000 1.261 194 W HN 0.251 nan 8.180 nan 0.000 0.636 195 I N 1.737 122.397 120.570 0.149 0.000 2.389 195 I HA 0.072 4.244 4.170 0.004 0.000 0.288 195 I C 0.352 176.421 176.117 -0.080 0.000 0.999 195 I CA -0.654 60.645 61.300 -0.002 0.000 1.129 195 I CB 1.782 39.735 38.000 -0.078 0.000 1.288 195 I HN 0.206 nan 8.210 nan 0.000 0.444 196 S N 5.520 121.177 115.700 -0.072 0.000 3.072 196 S HA 0.181 4.654 4.470 0.004 0.000 0.306 196 S C 1.030 175.521 174.600 -0.181 0.000 1.207 196 S CA -0.557 57.585 58.200 -0.097 0.000 1.008 196 S CB 0.119 63.290 63.200 -0.047 0.000 1.390 196 S HN 0.468 nan 8.310 nan 0.000 0.523 197 V N 4.015 123.755 119.914 -0.290 0.000 2.379 197 V HA 0.075 4.198 4.120 0.004 0.000 0.245 197 V C 1.020 176.983 176.094 -0.218 0.000 1.044 197 V CA 1.232 63.288 62.300 -0.407 0.000 1.036 197 V CB -0.340 31.120 31.823 -0.606 0.000 0.664 197 V HN 0.786 nan 8.190 nan 0.000 0.453 198 T N 0.422 114.873 114.554 -0.173 0.000 2.991 198 T HA 0.296 4.649 4.350 0.004 0.000 0.303 198 T C -0.491 174.150 174.700 -0.099 0.000 1.015 198 T CA -0.521 61.506 62.100 -0.121 0.000 1.007 198 T CB 1.297 70.090 68.868 -0.125 0.000 1.034 198 T HN 0.279 nan 8.240 nan 0.000 0.446 199 N N 1.200 119.856 118.700 -0.074 0.000 2.482 199 N HA 0.599 5.341 4.740 0.004 0.000 0.260 199 N C 0.485 175.962 175.510 -0.054 0.000 1.236 199 N CA 0.099 53.115 53.050 -0.057 0.000 0.938 199 N CB 0.687 39.148 38.487 -0.043 0.000 1.128 199 N HN 0.950 nan 8.380 nan 0.000 0.448 200 G N 0.131 108.903 108.800 -0.046 0.000 2.369 200 G HA2 0.077 4.039 3.960 0.004 0.000 0.307 200 G HA3 0.077 4.039 3.960 0.004 0.000 0.307 200 G C -2.023 172.852 174.900 -0.041 0.000 1.327 200 G CA -0.840 44.234 45.100 -0.042 0.000 0.963 200 G HN 0.452 nan 8.290 nan 0.000 0.590 201 Q N -0.991 118.787 119.800 -0.038 0.000 2.397 201 Q HA 0.838 5.181 4.340 0.004 0.000 0.275 201 Q C -0.199 175.777 176.000 -0.039 0.000 1.090 201 Q CA 0.076 55.857 55.803 -0.037 0.000 0.809 201 Q CB 2.366 31.085 28.738 -0.031 0.000 1.362 201 Q HN 1.661 nan 8.270 nan 0.000 0.431 202 A N 0.977 123.772 122.820 -0.042 0.000 2.486 202 A HA 0.874 5.197 4.320 0.004 0.000 0.300 202 A C -1.084 176.479 177.584 -0.036 0.000 1.048 202 A CA -0.608 51.407 52.037 -0.038 0.000 0.696 202 A CB 1.779 20.753 19.000 -0.043 0.000 1.278 202 A HN 0.534 nan 8.150 nan 0.000 0.405 203 T N 0.643 115.181 114.554 -0.026 0.000 2.824 203 T HA 0.823 5.176 4.350 0.004 0.000 0.282 203 T C 0.099 174.790 174.700 -0.014 0.000 0.993 203 T CA 0.156 62.243 62.100 -0.021 0.000 0.967 203 T CB 1.681 70.539 68.868 -0.015 0.000 0.960 203 T HN 1.823 nan 8.240 nan 0.000 0.441 204 G N 1.456 110.248 108.800 -0.013 0.000 2.349 204 G HA2 0.458 4.421 3.960 0.004 0.000 0.294 204 G HA3 0.458 4.421 3.960 0.004 0.000 0.294 204 G C -1.503 173.392 174.900 -0.007 0.000 1.380 204 G CA -1.120 43.977 45.100 -0.005 0.000 0.811 204 G HN 0.722 nan 8.290 nan 0.000 0.519 205 R N -0.121 120.380 120.500 0.002 0.000 2.489 205 R HA 0.395 4.738 4.340 0.004 0.000 0.287 205 R C -0.156 176.129 176.300 -0.025 0.000 1.053 205 R CA -0.246 55.851 56.100 -0.005 0.000 1.036 205 R CB 0.870 31.183 30.300 0.021 0.000 0.966 205 R HN 0.495 nan 8.270 nan 0.000 0.432 206 V N 7.002 126.881 119.914 -0.058 0.000 2.546 206 V HA 0.424 4.547 4.120 0.004 0.000 0.284 206 V C -0.337 175.720 176.094 -0.060 0.000 1.050 206 V CA -0.326 61.937 62.300 -0.061 0.000 0.981 206 V CB 1.113 32.869 31.823 -0.111 0.000 0.990 206 V HN 0.648 nan 8.190 nan 0.000 0.474 207 I N 5.733 126.304 120.570 0.001 0.000 2.692 207 I HA 0.791 4.963 4.170 0.004 0.000 0.293 207 I C 0.303 176.456 176.117 0.059 0.000 1.200 207 I CA 0.312 61.620 61.300 0.013 0.000 1.036 207 I CB 1.508 39.532 38.000 0.039 0.000 1.258 207 I HN 0.899 nan 8.210 nan 0.000 0.421 208 G N 3.394 112.223 108.800 0.048 0.000 2.491 208 G HA2 0.543 4.506 3.960 0.004 0.000 0.183 208 G HA3 0.543 4.506 3.960 0.004 0.000 0.183 208 G C -0.405 174.414 174.900 -0.135 0.000 1.221 208 G CA 0.628 45.697 45.100 -0.051 0.000 0.996 208 G HN 1.406 nan 8.290 nan 0.000 0.474 209 G N -0.464 108.016 108.800 -0.534 0.000 2.225 209 G HA2 0.290 4.253 3.960 0.004 0.000 0.203 209 G HA3 0.290 4.253 3.960 0.004 0.000 0.203 209 G C -0.852 173.663 174.900 -0.643 0.000 1.335 209 G CA 0.384 45.022 45.100 -0.771 0.000 1.183 209 G HN 1.424 nan 8.290 nan 0.000 0.488 210 N N 1.214 119.783 118.700 -0.218 0.000 2.401 210 N HA 0.227 4.970 4.740 0.004 0.000 0.255 210 N C 1.368 176.837 175.510 -0.068 0.000 1.110 210 N CA -0.412 52.601 53.050 -0.062 0.000 0.949 210 N CB 1.302 39.882 38.487 0.156 0.000 1.110 210 N HN 0.524 nan 8.380 nan 0.000 0.490 211 L N 5.436 126.597 121.223 -0.103 0.000 2.046 211 L HA -0.104 4.239 4.340 0.004 0.000 0.208 211 L C 1.955 178.777 176.870 -0.080 0.000 1.077 211 L CA 1.604 56.401 54.840 -0.071 0.000 0.747 211 L CB -1.057 40.968 42.059 -0.056 0.000 0.896 211 L HN 0.664 nan 8.230 nan 0.000 0.432 212 N N -1.108 117.544 118.700 -0.080 0.000 2.149 212 N HA -0.181 4.562 4.740 0.004 0.000 0.188 212 N C 1.490 176.954 175.510 -0.076 0.000 1.019 212 N CA 1.950 54.943 53.050 -0.096 0.000 0.857 212 N CB 0.105 38.555 38.487 -0.062 0.000 0.997 212 N HN 0.449 nan 8.380 nan 0.000 0.426 213 T N 1.144 115.685 114.554 -0.021 0.000 2.904 213 T HA 0.060 4.413 4.350 0.004 0.000 0.267 213 T C 2.056 176.774 174.700 0.030 0.000 1.059 213 T CA 0.282 62.391 62.100 0.014 0.000 1.137 213 T CB 0.101 69.004 68.868 0.058 0.000 0.879 213 T HN 0.205 nan 8.240 nan 0.000 0.467 214 I N 1.221 121.812 120.570 0.035 0.000 2.286 214 I HA -0.217 3.955 4.170 0.004 0.000 0.248 214 I C 2.617 178.794 176.117 0.100 0.000 1.115 214 I CA 1.336 62.706 61.300 0.116 0.000 1.392 214 I CB -0.300 37.792 38.000 0.153 0.000 1.065 214 I HN 0.284 nan 8.210 nan 0.000 0.418 215 Q N 0.038 119.759 119.800 -0.130 0.000 2.364 215 Q HA -0.131 4.211 4.340 0.004 0.000 0.209 215 Q C 2.039 177.988 176.000 -0.084 0.000 0.977 215 Q CA 1.160 56.767 55.803 -0.327 0.000 0.885 215 Q CB -0.234 28.149 28.738 -0.592 0.000 0.941 215 Q HN 0.623 nan 8.270 nan 0.000 0.464 216 G N 0.624 109.419 108.800 -0.008 0.000 2.880 216 G HA2 0.050 4.013 3.960 0.004 0.000 0.209 216 G HA3 0.050 4.013 3.960 0.004 0.000 0.209 216 G C 1.228 176.181 174.900 0.087 0.000 1.157 216 G CA 0.204 45.322 45.100 0.030 0.000 0.779 216 G HN 0.476 nan 8.290 nan 0.000 0.539 217 I N -6.388 114.272 120.570 0.150 0.000 4.442 217 I HA 0.401 4.573 4.170 0.004 0.000 0.331 217 I C 0.613 176.857 176.117 0.211 0.000 1.364 217 I CA -0.997 60.403 61.300 0.168 0.000 1.207 217 I CB 0.337 38.431 38.000 0.157 0.000 1.298 217 I HN -0.029 nan 8.210 nan 0.000 0.463 218 W N 4.650 126.005 121.300 0.092 0.000 2.257 218 W HA 0.244 4.906 4.660 0.004 0.000 0.337 218 W C 1.124 177.704 176.519 0.101 0.000 1.321 218 W CA 2.068 59.496 57.345 0.139 0.000 1.267 218 W CB 0.753 30.393 29.460 0.299 0.000 1.187 218 W HN 0.505 nan 8.180 nan 0.000 0.565 219 G N 2.796 111.268 108.800 -0.548 0.000 2.205 219 G HA2 -0.310 3.652 3.960 0.004 0.000 0.261 219 G HA3 -0.310 3.652 3.960 0.004 0.000 0.261 219 G C 0.168 174.951 174.900 -0.195 0.000 0.980 219 G CA 0.514 45.411 45.100 -0.338 0.000 0.632 219 G HN 1.029 nan 8.290 nan 0.000 0.533 220 S N -0.179 115.440 115.700 -0.135 0.000 2.722 220 S HA 0.741 5.213 4.470 0.004 0.000 0.292 220 S C -0.968 173.509 174.600 -0.205 0.000 1.135 220 S CA -0.533 57.616 58.200 -0.085 0.000 1.003 220 S CB 2.111 65.364 63.200 0.088 0.000 1.067 220 S HN -0.051 nan 8.310 nan 0.000 0.546 221 P HA 0.084 nan 4.420 nan 0.000 0.228 221 P C -0.521 176.400 177.300 -0.632 0.000 1.151 221 P CA 0.888 63.666 63.100 -0.537 0.000 0.770 221 P CB -0.198 31.066 31.700 -0.726 0.000 0.786 225 C N 2.225 121.452 119.300 -0.122 0.000 2.648 225 C HA 0.280 4.742 4.460 0.004 0.000 0.419 225 C C 0.891 175.856 174.990 -0.042 0.000 1.352 225 C CA -0.480 58.458 59.018 -0.132 0.000 1.816 225 C CB -0.799 26.870 27.740 -0.118 0.000 2.598 225 C HN 0.327 nan 8.230 nan 0.000 0.598 226 I N 3.709 124.268 120.570 -0.018 0.000 2.496 226 I HA 0.196 4.368 4.170 0.004 0.000 0.285 226 I C 0.487 176.615 176.117 0.018 0.000 1.080 226 I CA 0.502 61.826 61.300 0.039 0.000 1.404 226 I CB 0.084 38.135 38.000 0.085 0.000 1.403 226 I HN 0.735 nan 8.210 nan 0.000 0.539 227 Q N 3.429 123.243 119.800 0.023 0.000 2.248 227 Q HA 0.261 4.603 4.340 0.004 0.000 0.263 227 Q C -0.239 175.770 176.000 0.016 0.000 1.007 227 Q CA -0.900 54.911 55.803 0.013 0.000 0.877 227 Q CB 1.540 30.288 28.738 0.017 0.000 1.315 227 Q HN 0.329 nan 8.270 nan 0.000 0.454 228 E N 0.479 120.685 120.200 0.010 0.000 2.694 228 E HA -0.030 4.323 4.350 0.004 0.000 0.250 228 E C 0.685 177.292 176.600 0.011 0.000 0.963 228 E CA 1.530 57.936 56.400 0.010 0.000 0.949 228 E CB 0.336 30.039 29.700 0.005 0.000 0.911 228 E HN 0.867 nan 8.360 nan 0.000 0.500 229 G N 4.173 112.981 108.800 0.012 0.000 2.217 229 G HA2 -0.247 3.716 3.960 0.004 0.000 0.246 229 G HA3 -0.247 3.716 3.960 0.004 0.000 0.246 229 G C 0.118 175.024 174.900 0.010 0.000 0.990 229 G CA 0.079 45.184 45.100 0.008 0.000 0.627 229 G HN 0.554 nan 8.290 nan 0.000 0.522 230 D N 0.418 120.828 120.400 0.017 0.000 2.515 230 D HA 0.235 4.878 4.640 0.004 0.000 0.232 230 D C 1.017 177.323 176.300 0.010 0.000 1.157 230 D CA 0.493 54.503 54.000 0.017 0.000 0.871 230 D CB 0.534 41.351 40.800 0.030 0.000 1.200 230 D HN 0.388 nan 8.370 nan 0.000 0.466 231 I N 2.080 122.649 120.570 -0.003 0.000 2.315 231 I HA 0.056 4.228 4.170 0.004 0.000 0.291 231 I C 0.048 176.171 176.117 0.010 0.000 1.006 231 I CA -0.884 60.408 61.300 -0.013 0.000 1.265 231 I CB 1.050 39.020 38.000 -0.049 0.000 1.387 231 I HN 0.092 nan 8.210 nan 0.000 0.475 232 L N 8.537 129.776 121.223 0.026 0.000 2.313 232 L HA 0.331 4.674 4.340 0.004 0.000 0.282 232 L C -0.891 176.017 176.870 0.063 0.000 1.092 232 L CA 0.191 55.059 54.840 0.047 0.000 0.831 232 L CB 0.441 42.541 42.059 0.068 0.000 1.159 232 L HN 0.387 nan 8.230 nan 0.000 0.442 233 F N 7.630 127.521 119.950 -0.099 0.000 2.402 233 F HA 0.706 5.236 4.527 0.004 0.000 0.355 233 F C -0.650 175.080 175.800 -0.118 0.000 1.123 233 F CA -1.279 56.635 58.000 -0.144 0.000 1.021 233 F CB 0.687 39.570 39.000 -0.195 0.000 1.160 233 F HN 0.438 nan 8.300 nan 0.000 0.451 234 I N 3.313 123.455 120.570 -0.714 0.000 2.769 234 I HA 0.678 4.850 4.170 0.004 0.000 0.298 234 I C -1.384 174.405 176.117 -0.547 0.000 1.128 234 I CA -0.790 60.119 61.300 -0.651 0.000 1.031 234 I CB 2.288 40.185 38.000 -0.172 0.000 1.235 234 I HN 0.546 nan 8.210 nan 0.000 0.423 235 E N 3.497 123.429 120.200 -0.447 0.000 2.335 235 E HA 0.406 4.758 4.350 0.004 0.000 0.280 235 E C -2.174 174.346 176.600 -0.133 0.000 0.918 235 E CA -0.361 55.910 56.400 -0.215 0.000 0.765 235 E CB 2.799 32.389 29.700 -0.183 0.000 1.218 235 E HN 0.770 nan 8.360 nan 0.000 0.425 236 D N 0.956 121.263 120.400 -0.155 0.000 2.523 236 D HA 0.565 5.207 4.640 0.004 0.000 0.236 236 D C -1.065 174.890 176.300 -0.575 0.000 1.094 236 D CA -0.458 53.393 54.000 -0.248 0.000 0.942 236 D CB 2.151 42.843 40.800 -0.180 0.000 1.447 236 D HN 0.280 nan 8.370 nan 0.000 0.479 237 S N -0.673 114.794 115.700 -0.389 0.000 2.546 237 S HA 0.360 4.832 4.470 0.004 0.000 0.274 237 S C -0.231 174.326 174.600 -0.072 0.000 1.121 237 S CA -0.641 57.376 58.200 -0.306 0.000 0.887 237 S CB 1.805 65.013 63.200 0.014 0.000 1.094 237 S HN 0.429 nan 8.310 nan 0.000 0.474 238 S N 0.848 116.622 115.700 0.124 0.000 3.521 238 S HA -0.143 4.329 4.470 0.004 0.000 0.362 238 S C 0.150 174.834 174.600 0.141 0.000 1.044 238 S CA 1.193 59.451 58.200 0.097 0.000 1.091 238 S CB -0.943 62.202 63.200 -0.092 0.000 0.908 238 S HN 0.526 nan 8.310 nan 0.000 0.473 239 K N 1.277 121.929 120.400 0.420 0.000 2.354 239 K HA 0.675 4.998 4.320 0.004 0.000 0.238 239 K C 0.236 176.872 176.600 0.060 0.000 1.068 239 K CA -0.782 55.638 56.287 0.222 0.000 0.925 239 K CB 0.598 33.256 32.500 0.264 0.000 1.286 239 K HN 0.354 nan 8.250 nan 0.000 0.500 240 D N -2.035 118.344 120.400 -0.035 0.000 2.654 240 D HA 0.431 5.073 4.640 0.004 0.000 0.255 240 D C 0.560 176.843 176.300 -0.029 0.000 1.101 240 D CA -0.670 53.188 54.000 -0.236 0.000 1.116 240 D CB 0.480 41.147 40.800 -0.221 0.000 1.348 240 D HN 0.285 nan 8.370 nan 0.000 0.609 241 A N 0.035 122.791 122.820 -0.106 0.000 1.902 241 A HA 0.105 4.427 4.320 0.004 0.000 0.217 241 A C 2.132 179.742 177.584 0.044 0.000 1.181 241 A CA 2.583 54.692 52.037 0.120 0.000 0.623 241 A CB -1.344 17.703 19.000 0.079 0.000 0.818 241 A HN 0.705 nan 8.150 nan 0.000 0.443 242 A N -0.865 121.946 122.820 -0.016 0.000 1.883 242 A HA -0.130 4.192 4.320 0.004 0.000 0.217 242 A C 2.321 179.885 177.584 -0.033 0.000 1.186 242 A CA 2.434 54.458 52.037 -0.021 0.000 0.624 242 A CB -1.358 17.619 19.000 -0.037 0.000 0.822 242 A HN 0.434 nan 8.150 nan 0.000 0.444 243 T N 0.698 115.227 114.554 -0.041 0.000 2.746 243 T HA -0.122 4.230 4.350 0.004 0.000 0.267 243 T C 1.839 176.468 174.700 -0.118 0.000 1.039 243 T CA 1.708 63.770 62.100 -0.062 0.000 1.142 243 T CB -0.581 68.262 68.868 -0.041 0.000 0.866 243 T HN 0.705 nan 8.240 nan 0.000 0.444 244 I N 0.001 120.490 120.570 -0.134 0.000 2.406 244 I HA 0.090 4.262 4.170 0.004 0.000 0.249 244 I C 2.470 178.275 176.117 -0.520 0.000 1.122 244 I CA 1.227 62.272 61.300 -0.425 0.000 1.431 244 I CB -0.505 37.216 38.000 -0.464 0.000 1.087 244 I HN 0.125 nan 8.210 nan 0.000 0.424 245 E N 1.936 122.050 120.200 -0.143 0.000 2.097 245 E HA -0.326 4.026 4.350 0.004 0.000 0.196 245 E C 2.448 179.064 176.600 0.027 0.000 1.000 245 E CA 1.687 58.114 56.400 0.044 0.000 0.804 245 E CB -0.122 29.624 29.700 0.076 0.000 0.740 245 E HN 0.506 nan 8.360 nan 0.000 0.454 246 R N -0.139 120.340 120.500 -0.036 0.000 2.081 246 R HA -0.088 4.254 4.340 0.004 0.000 0.235 246 R C 2.366 178.665 176.300 -0.001 0.000 1.131 246 R CA 1.685 57.777 56.100 -0.013 0.000 0.960 246 R CB -0.077 30.197 30.300 -0.044 0.000 0.856 246 R HN 0.066 nan 8.270 nan 0.000 0.436 247 S N 0.146 115.781 115.700 -0.108 0.000 2.387 247 S HA -0.061 4.412 4.470 0.004 0.000 0.226 247 S C 1.463 176.147 174.600 0.140 0.000 1.026 247 S CA 0.936 59.095 58.200 -0.069 0.000 0.972 247 S CB -0.203 62.864 63.200 -0.222 0.000 0.814 247 S HN 0.227 nan 8.310 nan 0.000 0.477 248 F N 2.124 122.148 119.950 0.123 0.000 2.146 248 F HA 0.016 4.546 4.527 0.004 0.000 0.298 248 F C 2.738 178.635 175.800 0.162 0.000 1.096 248 F CA 0.337 58.441 58.000 0.173 0.000 1.275 248 F CB -1.323 37.767 39.000 0.150 0.000 1.008 248 F HN 0.084 nan 8.300 nan 0.000 0.480 249 S N 0.075 115.956 115.700 0.301 0.000 2.399 249 S HA -0.195 4.278 4.470 0.004 0.000 0.231 249 S C 1.919 176.567 174.600 0.080 0.000 1.022 249 S CA 1.006 59.312 58.200 0.176 0.000 0.983 249 S CB -0.789 62.486 63.200 0.125 0.000 0.803 249 S HN 0.449 nan 8.310 nan 0.000 0.480 250 F N 2.131 122.037 119.950 -0.073 0.000 2.171 250 F HA -0.027 4.503 4.527 0.004 0.000 0.300 250 F C 1.597 177.195 175.800 -0.337 0.000 1.090 250 F CA 1.181 59.064 58.000 -0.196 0.000 1.293 250 F CB -0.328 38.534 39.000 -0.230 0.000 1.013 250 F HN 0.093 nan 8.300 nan 0.000 0.486 251 L N 0.201 121.051 121.223 -0.622 0.000 2.109 251 L HA -0.125 4.218 4.340 0.004 0.000 0.207 251 L C 2.504 178.863 176.870 -0.853 0.000 1.086 251 L CA 1.356 55.609 54.840 -0.978 0.000 0.760 251 L CB -0.681 40.888 42.059 -0.816 0.000 0.910 251 L HN 0.114 nan 8.230 nan 0.000 0.437 252 K N 1.787 121.911 120.400 -0.461 0.000 2.002 252 K HA -0.175 4.147 4.320 0.004 0.000 0.209 252 K C 1.905 178.403 176.600 -0.170 0.000 1.048 252 K CA 1.858 58.051 56.287 -0.158 0.000 0.930 252 K CB -0.552 32.059 32.500 0.185 0.000 0.714 252 K HN 0.433 nan 8.250 nan 0.000 0.438 253 I N -2.032 118.437 120.570 -0.169 0.000 2.916 253 I HA -0.048 4.124 4.170 0.004 0.000 0.267 253 I C 1.045 177.055 176.117 -0.177 0.000 1.263 253 I CA 1.231 62.456 61.300 -0.125 0.000 1.471 253 I CB -0.285 37.671 38.000 -0.073 0.000 1.089 253 I HN 0.073 nan 8.210 nan 0.000 0.468 254 N N 1.619 120.118 118.700 -0.335 0.000 2.336 254 N HA 0.087 4.829 4.740 0.004 0.000 0.189 254 N C 1.380 176.795 175.510 -0.158 0.000 1.113 254 N CA 0.940 53.834 53.050 -0.261 0.000 0.858 254 N CB 0.782 38.959 38.487 -0.515 0.000 0.970 254 N HN 0.669 nan 8.380 nan 0.000 0.471 255 G N 0.408 109.101 108.800 -0.178 0.000 2.162 255 G HA2 -0.286 3.677 3.960 0.004 0.000 0.260 255 G HA3 -0.286 3.677 3.960 0.004 0.000 0.260 255 G C 1.070 175.891 174.900 -0.132 0.000 0.976 255 G CA 0.515 45.554 45.100 -0.102 0.000 0.655 255 G HN 0.220 nan 8.290 nan 0.000 0.533 256 V N -0.181 119.551 119.914 -0.303 0.000 2.343 256 V HA -0.104 4.019 4.120 0.004 0.000 0.247 256 V C 2.398 178.384 176.094 -0.181 0.000 1.051 256 V CA 2.485 64.606 62.300 -0.298 0.000 1.036 256 V CB -0.591 30.936 31.823 -0.494 0.000 0.654 256 V HN 0.395 nan 8.190 nan 0.000 0.451 257 F N 0.084 119.998 119.950 -0.061 0.000 2.661 257 F HA 0.021 4.551 4.527 0.004 0.000 0.298 257 F C 2.024 177.798 175.800 -0.043 0.000 1.137 257 F CA 0.277 58.243 58.000 -0.057 0.000 1.454 257 F CB -0.689 38.269 39.000 -0.070 0.000 1.103 257 F HN 0.236 nan 8.300 nan 0.000 0.577 258 D N 0.042 120.512 120.400 0.116 0.000 2.317 258 D HA -0.069 4.574 4.640 0.004 0.000 0.211 258 D C 1.944 178.270 176.300 0.043 0.000 0.966 258 D CA 0.847 54.884 54.000 0.063 0.000 0.876 258 D CB 0.014 40.832 40.800 0.031 0.000 0.927 258 D HN 0.308 nan 8.370 nan 0.000 0.519 259 K N 0.324 120.748 120.400 0.040 0.000 2.276 259 K HA 0.071 4.394 4.320 0.004 0.000 0.198 259 K C 0.913 177.534 176.600 0.035 0.000 1.052 259 K CA 0.037 56.341 56.287 0.028 0.000 0.984 259 K CB 0.933 33.445 32.500 0.019 0.000 0.836 259 K HN 0.018 nan 8.250 nan 0.000 0.490 260 V N 0.387 120.336 119.914 0.058 0.000 2.881 260 V HA 0.078 4.201 4.120 0.004 0.000 0.303 260 V C 1.032 177.146 176.094 0.034 0.000 1.070 260 V CA -0.109 62.223 62.300 0.053 0.000 1.074 260 V CB 1.709 33.582 31.823 0.083 0.000 1.012 260 V HN 0.220 nan 8.190 nan 0.000 0.482 261 S N 1.405 117.113 115.700 0.014 0.000 2.503 261 S HA 0.528 5.000 4.470 0.004 0.000 0.215 261 S C 0.819 175.407 174.600 -0.020 0.000 1.003 261 S CA 0.271 58.469 58.200 -0.004 0.000 0.910 261 S CB 0.063 63.257 63.200 -0.010 0.000 0.790 261 S HN 1.829 nan 8.310 nan 0.000 0.514 262 G N 0.221 109.008 108.800 -0.021 0.000 2.632 262 G HA2 0.611 4.573 3.960 0.004 0.000 0.292 262 G HA3 0.611 4.573 3.960 0.004 0.000 0.292 262 G C -1.904 172.969 174.900 -0.044 0.000 1.465 262 G CA -0.935 44.135 45.100 -0.049 0.000 0.824 262 G HN 0.239 nan 8.290 nan 0.000 0.509 263 I N 0.432 120.956 120.570 -0.075 0.000 2.582 263 I HA 0.482 4.655 4.170 0.004 0.000 0.292 263 I C -0.663 175.387 176.117 -0.111 0.000 1.066 263 I CA -0.788 60.471 61.300 -0.067 0.000 1.053 263 I CB 2.484 40.436 38.000 -0.081 0.000 1.241 263 I HN 0.247 nan 8.210 nan 0.000 0.421 264 I N 6.450 126.967 120.570 -0.088 0.000 2.382 264 I HA 0.360 4.532 4.170 0.004 0.000 0.286 264 I C -1.034 175.090 176.117 0.011 0.000 1.002 264 I CA -0.672 60.547 61.300 -0.135 0.000 1.135 264 I CB 1.872 39.699 38.000 -0.288 0.000 1.288 264 I HN 0.291 nan 8.210 nan 0.000 0.448 265 L N 6.505 127.714 121.223 -0.024 0.000 2.305 265 L HA 0.717 5.059 4.340 0.004 0.000 0.284 265 L C 0.424 177.350 176.870 0.093 0.000 1.013 265 L CA 0.069 54.926 54.840 0.028 0.000 0.819 265 L CB 1.442 43.500 42.059 -0.002 0.000 1.227 265 L HN 0.606 nan 8.230 nan 0.000 0.417 266 G N 3.523 112.417 108.800 0.155 0.000 2.606 266 G HA2 0.195 4.157 3.960 0.004 0.000 0.252 266 G HA3 0.195 4.157 3.960 0.004 0.000 0.252 266 G C -0.358 174.575 174.900 0.055 0.000 1.206 266 G CA -0.635 44.558 45.100 0.155 0.000 0.861 266 G HN 0.684 nan 8.290 nan 0.000 0.561 267 K N -0.703 119.699 120.400 0.003 0.000 2.336 267 K HA 0.046 4.368 4.320 0.004 0.000 0.262 267 K C -0.432 176.201 176.600 0.054 0.000 0.992 267 K CA 0.129 56.402 56.287 -0.023 0.000 0.927 267 K CB 0.492 32.902 32.500 -0.149 0.000 0.956 267 K HN 0.669 nan 8.250 nan 0.000 0.495 268 H N 1.437 120.516 119.070 0.014 0.000 2.643 268 H HA 0.037 4.595 4.556 0.004 0.000 0.259 268 H C -0.618 174.810 175.328 0.167 0.000 1.298 268 H CA -0.385 55.704 56.048 0.070 0.000 1.301 268 H CB 0.322 30.054 29.762 -0.050 0.000 1.422 268 H HN 0.493 nan 8.280 nan 0.000 0.521 269 E N 3.931 124.296 120.200 0.275 0.000 2.966 269 E HA -0.188 4.165 4.350 0.004 0.000 0.254 269 E C -0.135 176.661 176.600 0.326 0.000 0.923 269 E CA 0.368 56.942 56.400 0.291 0.000 0.960 269 E CB 0.322 30.137 29.700 0.193 0.000 0.901 269 E HN 0.740 nan 8.360 nan 0.000 0.525 270 Q N 1.675 121.644 119.800 0.281 0.000 2.453 270 Q HA -0.268 4.074 4.340 0.004 0.000 0.294 270 Q C -0.542 175.565 176.000 0.179 0.000 1.295 270 Q CA 0.959 56.864 55.803 0.171 0.000 0.853 270 Q CB -2.053 26.710 28.738 0.042 0.000 1.193 270 Q HN 0.499 nan 8.270 nan 0.000 0.461 271 F N 1.475 121.473 119.950 0.081 0.000 2.518 271 F HA 0.214 4.744 4.527 0.004 0.000 0.359 271 F C 0.496 176.224 175.800 -0.120 0.000 1.118 271 F CA -0.577 57.347 58.000 -0.127 0.000 1.287 271 F CB 0.714 39.540 39.000 -0.291 0.000 1.132 271 F HN -0.005 nan 8.300 nan 0.000 0.587 272 D N 4.317 124.128 120.400 -0.981 0.000 2.427 272 D HA 0.131 4.774 4.640 0.004 0.000 0.226 272 D C 0.018 175.589 176.300 -1.214 0.000 1.076 272 D CA -0.526 53.004 54.000 -0.783 0.000 0.849 272 D CB 0.719 41.249 40.800 -0.449 0.000 1.052 272 D HN 0.612 nan 8.370 nan 0.000 0.515 273 D N 1.516 121.395 120.400 -0.869 0.000 2.336 273 D HA -0.036 4.606 4.640 0.004 0.000 0.229 273 D C 0.667 176.807 176.300 -0.267 0.000 1.061 273 D CA -0.260 53.410 54.000 -0.550 0.000 0.875 273 D CB -0.759 39.964 40.800 -0.128 0.000 0.904 273 D HN 0.369 nan 8.370 nan 0.000 0.525 274 C N -0.503 118.634 119.300 -0.273 0.000 4.259 274 C HA 0.026 4.489 4.460 0.004 0.000 0.294 274 C C 1.971 176.898 174.990 -0.104 0.000 1.459 274 C CA 0.394 59.315 59.018 -0.162 0.000 2.016 274 C CB -2.306 25.355 27.740 -0.132 0.000 1.274 274 C HN 0.921 nan 8.230 nan 0.000 0.792 275 G N -0.843 107.899 108.800 -0.097 0.000 2.176 275 G HA2 -0.271 3.691 3.960 0.004 0.000 0.253 275 G HA3 -0.271 3.691 3.960 0.004 0.000 0.253 275 G C 0.819 175.695 174.900 -0.040 0.000 0.979 275 G CA 1.244 46.309 45.100 -0.059 0.000 0.641 275 G HN 1.511 nan 8.290 nan 0.000 0.530 276 T N -2.021 112.510 114.554 -0.039 0.000 2.995 276 T HA 0.054 4.406 4.350 0.004 0.000 0.269 276 T C 1.316 176.014 174.700 -0.003 0.000 1.091 276 T CA 1.380 63.471 62.100 -0.014 0.000 1.128 276 T CB -0.406 68.462 68.868 -0.000 0.000 0.891 276 T HN 0.978 nan 8.240 nan 0.000 0.492 277 N N 0.392 119.092 118.700 -0.001 0.000 2.708 277 N HA -0.163 4.579 4.740 0.004 0.000 0.251 277 N C -0.405 175.120 175.510 0.025 0.000 1.123 277 N CA 0.466 53.526 53.050 0.016 0.000 0.739 277 N CB -0.992 37.500 38.487 0.008 0.000 1.113 277 N HN 0.583 nan 8.380 nan 0.000 0.561 278 R N 0.898 121.425 120.500 0.046 0.000 2.457 278 R HA 0.370 4.713 4.340 0.004 0.000 0.284 278 R C 0.086 176.406 176.300 0.034 0.000 1.024 278 R CA -0.424 55.683 56.100 0.012 0.000 1.025 278 R CB 1.035 31.346 30.300 0.018 0.000 1.063 278 R HN 0.084 nan 8.270 nan 0.000 0.493 279 K N 2.405 122.707 120.400 -0.163 0.000 2.098 279 K HA 0.161 4.483 4.320 0.004 0.000 0.257 279 K C -1.769 174.620 176.600 -0.353 0.000 0.999 279 K CA -1.705 54.412 56.287 -0.283 0.000 0.924 279 K CB 0.712 32.905 32.500 -0.512 0.000 1.028 279 K HN 0.212 nan 8.250 nan 0.000 0.466 280 P HA -0.205 nan 4.420 nan 0.000 0.216 280 P C 0.866 178.146 177.300 -0.033 0.000 1.150 280 P CA 1.288 64.210 63.100 -0.297 0.000 0.837 280 P CB -0.057 31.436 31.700 -0.345 0.000 0.786 281 Y N -0.200 120.039 120.300 -0.102 0.000 2.421 281 Y HA -0.015 4.538 4.550 0.004 0.000 0.292 281 Y C 1.708 177.527 175.900 -0.135 0.000 1.136 281 Y CA 0.762 58.778 58.100 -0.141 0.000 1.255 281 Y CB -1.608 36.778 38.460 -0.122 0.000 0.991 281 Y HN 0.016 nan 8.280 nan 0.000 0.552 282 E N 0.897 120.920 120.200 -0.295 0.000 2.107 282 E HA -0.075 4.278 4.350 0.004 0.000 0.191 282 E C 2.048 178.609 176.600 -0.066 0.000 0.982 282 E CA 1.354 57.652 56.400 -0.170 0.000 0.809 282 E CB -0.153 29.388 29.700 -0.265 0.000 0.756 282 E HN 0.581 nan 8.360 nan 0.000 0.459 283 I N 0.722 121.278 120.570 -0.023 0.000 2.252 283 I HA -0.225 3.947 4.170 0.004 0.000 0.245 283 I C 2.393 178.533 176.117 0.039 0.000 1.102 283 I CA 0.425 61.775 61.300 0.083 0.000 1.385 283 I CB -0.125 38.006 38.000 0.219 0.000 1.064 283 I HN 0.137 nan 8.210 nan 0.000 0.414 284 L N 0.735 121.846 121.223 -0.187 0.000 2.017 284 L HA -0.200 4.142 4.340 0.004 0.000 0.208 284 L C 2.246 178.908 176.870 -0.346 0.000 1.073 284 L CA 1.922 56.386 54.840 -0.626 0.000 0.745 284 L CB -0.657 40.771 42.059 -1.051 0.000 0.894 284 L HN 0.068 nan 8.230 nan 0.000 0.432 285 L N -0.026 121.072 121.223 -0.208 0.000 2.081 285 L HA -0.236 4.106 4.340 0.004 0.000 0.212 285 L C 2.623 179.427 176.870 -0.110 0.000 1.080 285 L CA 1.913 56.663 54.840 -0.150 0.000 0.754 285 L CB -0.996 41.031 42.059 -0.052 0.000 0.893 285 L HN 0.504 nan 8.230 nan 0.000 0.433 286 E N -0.507 119.654 120.200 -0.065 0.000 2.051 286 E HA -0.184 4.168 4.350 0.004 0.000 0.192 286 E C 2.225 178.806 176.600 -0.031 0.000 0.991 286 E CA 1.453 57.834 56.400 -0.031 0.000 0.799 286 E CB 0.073 29.774 29.700 0.001 0.000 0.748 286 E HN 0.284 nan 8.360 nan 0.000 0.449 287 V N 1.657 121.557 119.914 -0.024 0.000 2.332 287 V HA -0.283 3.840 4.120 0.004 0.000 0.248 287 V C 2.458 178.521 176.094 -0.052 0.000 1.055 287 V CA 1.524 63.830 62.300 0.010 0.000 1.038 287 V CB -0.482 31.397 31.823 0.092 0.000 0.651 287 V HN 0.364 nan 8.190 nan 0.000 0.450 288 L N -1.041 120.071 121.223 -0.185 0.000 2.265 288 L HA -0.143 4.199 4.340 0.004 0.000 0.215 288 L C 1.781 178.582 176.870 -0.115 0.000 1.117 288 L CA 0.700 55.400 54.840 -0.233 0.000 0.782 288 L CB -0.520 41.325 42.059 -0.356 0.000 0.914 288 L HN 0.463 nan 8.230 nan 0.000 0.441 289 Q N 0.169 119.922 119.800 -0.078 0.000 1.675 289 Q HA -0.316 4.026 4.340 0.004 0.000 0.365 289 Q C 0.916 176.885 176.000 -0.051 0.000 0.856 289 Q CA 2.042 57.817 55.803 -0.046 0.000 0.832 289 Q CB -1.368 27.357 28.738 -0.022 0.000 3.604 289 Q HN 0.640 nan 8.270 nan 0.000 0.678 290 N N 1.654 120.332 118.700 -0.037 0.000 2.370 290 N HA -0.013 4.730 4.740 0.004 0.000 0.198 290 N C 0.300 175.784 175.510 -0.044 0.000 1.156 290 N CA 0.469 53.497 53.050 -0.036 0.000 0.839 290 N CB 0.026 38.499 38.487 -0.024 0.000 0.989 290 N HN 0.406 nan 8.380 nan 0.000 0.468 291 Q N 1.125 120.890 119.800 -0.058 0.000 2.296 291 Q HA 0.171 4.513 4.340 0.004 0.000 0.257 291 Q C -0.699 175.247 176.000 -0.089 0.000 0.942 291 Q CA -0.669 55.097 55.803 -0.061 0.000 0.939 291 Q CB 1.006 29.714 28.738 -0.050 0.000 1.198 291 Q HN 0.194 nan 8.270 nan 0.000 0.429 292 R N 5.049 125.507 120.500 -0.071 0.000 2.254 292 R HA 0.465 4.807 4.340 0.004 0.000 0.318 292 R C -1.120 175.129 176.300 -0.085 0.000 1.031 292 R CA -0.130 55.922 56.100 -0.079 0.000 0.905 292 R CB 0.486 30.752 30.300 -0.058 0.000 1.050 292 R HN 0.656 nan 8.270 nan 0.000 0.456 293 I N 6.274 126.777 120.570 -0.112 0.000 2.571 293 I HA 0.311 4.483 4.170 0.004 0.000 0.289 293 I C -2.280 173.769 176.117 -0.114 0.000 1.115 293 I CA -2.716 58.520 61.300 -0.108 0.000 1.045 293 I CB 2.445 40.362 38.000 -0.137 0.000 1.238 293 I HN 0.489 nan 8.210 nan 0.000 0.424 294 P HA 0.089 nan 4.420 nan 0.000 0.262 294 P C -1.107 176.122 177.300 -0.119 0.000 1.182 294 P CA 0.062 63.105 63.100 -0.095 0.000 0.761 294 P CB 0.430 32.085 31.700 -0.075 0.000 0.795 295 L N 5.123 126.263 121.223 -0.138 0.000 2.470 295 L HA 0.557 4.899 4.340 0.004 0.000 0.268 295 L C -1.847 174.917 176.870 -0.178 0.000 0.964 295 L CA -0.922 53.817 54.840 -0.167 0.000 0.839 295 L CB 1.832 43.772 42.059 -0.199 0.000 1.276 295 L HN 0.097 nan 8.230 nan 0.000 0.403 296 L N 4.884 126.000 121.223 -0.179 0.000 2.319 296 L HA 0.956 5.299 4.340 0.004 0.000 0.281 296 L C -0.533 176.228 176.870 -0.182 0.000 1.005 296 L CA 0.028 54.763 54.840 -0.174 0.000 0.828 296 L CB 1.265 43.204 42.059 -0.201 0.000 1.227 296 L HN 0.813 nan 8.230 nan 0.000 0.415 297 A N 2.833 125.561 122.820 -0.153 0.000 2.346 297 A HA 0.713 5.036 4.320 0.004 0.000 0.313 297 A C -0.089 177.469 177.584 -0.043 0.000 1.140 297 A CA -0.283 51.693 52.037 -0.101 0.000 0.826 297 A CB 0.648 19.578 19.000 -0.117 0.000 1.332 297 A HN 0.768 nan 8.150 nan 0.000 0.457 298 D N -1.554 118.838 120.400 -0.014 0.000 2.772 298 D HA -0.160 4.483 4.640 0.004 0.000 0.233 298 D C -0.492 175.765 176.300 -0.072 0.000 1.143 298 D CA 1.135 55.114 54.000 -0.034 0.000 0.700 298 D CB -1.491 39.292 40.800 -0.027 0.000 1.076 298 D HN 0.455 nan 8.370 nan 0.000 0.430 299 F N 1.475 121.200 119.950 -0.375 0.000 2.529 299 F HA 0.118 4.647 4.527 0.004 0.000 0.365 299 F C 1.041 176.696 175.800 -0.241 0.000 1.102 299 F CA -0.314 57.300 58.000 -0.644 0.000 1.271 299 F CB 0.580 39.217 39.000 -0.605 0.000 1.120 299 F HN -0.105 nan 8.300 nan 0.000 0.579 300 D N 5.790 125.730 120.400 -0.767 0.000 2.845 300 D HA 0.055 4.697 4.640 0.004 0.000 0.235 300 D C -0.604 175.343 176.300 -0.589 0.000 1.158 300 D CA 0.357 54.090 54.000 -0.444 0.000 0.990 300 D CB -0.097 40.617 40.800 -0.143 0.000 1.094 300 D HN 0.348 nan 8.370 nan 0.000 0.486 301 C N 2.196 121.234 119.300 -0.436 0.000 3.287 301 C HA 0.426 4.889 4.460 0.004 0.000 0.260 301 C C 0.184 175.290 174.990 0.193 0.000 1.133 301 C CA -0.526 58.397 59.018 -0.158 0.000 1.402 301 C CB -1.661 25.994 27.740 -0.141 0.000 1.832 301 C HN 0.736 nan 8.230 nan 0.000 0.509 302 C N 1.514 120.812 119.300 -0.003 0.000 3.230 302 C HA 0.463 4.926 4.460 0.004 0.000 0.359 302 C C 1.142 176.016 174.990 -0.194 0.000 2.377 302 C CA -0.186 58.867 59.018 0.060 0.000 1.124 302 C CB 0.236 28.045 27.740 0.114 0.000 2.697 302 C HN 0.636 nan 8.230 nan 0.000 0.403 303 H N 1.401 120.478 119.070 0.012 0.000 2.548 303 H HA 0.195 4.753 4.556 0.004 0.000 0.268 303 H C 1.301 176.533 175.328 -0.159 0.000 0.975 303 H CA 1.482 57.540 56.048 0.016 0.000 1.195 303 H CB 0.115 29.962 29.762 0.142 0.000 1.397 303 H HN 0.891 nan 8.280 nan 0.000 0.572 304 T N -1.083 113.466 114.554 -0.007 0.000 2.868 304 T HA 0.102 4.455 4.350 0.004 0.000 0.292 304 T C 0.016 174.576 174.700 -0.234 0.000 1.028 304 T CA -0.768 61.338 62.100 0.009 0.000 1.059 304 T CB 1.288 70.287 68.868 0.219 0.000 0.991 304 T HN 0.211 nan 8.240 nan 0.000 0.531 305 H N 1.984 121.053 119.070 -0.002 0.000 2.457 305 H HA 0.434 4.993 4.556 0.004 0.000 0.335 305 H C -2.211 173.063 175.328 -0.090 0.000 1.115 305 H CA -1.803 54.163 56.048 -0.135 0.000 1.219 305 H CB 1.874 31.402 29.762 -0.390 0.000 1.471 305 H HN 0.551 nan 8.280 nan 0.000 0.491 312 I N 0.802 121.149 120.570 -0.371 0.000 2.441 312 I HA 0.554 4.727 4.170 0.004 0.000 0.295 312 I C 1.316 177.130 176.117 -0.506 0.000 0.994 312 I CA 0.431 61.538 61.300 -0.322 0.000 1.144 312 I CB 0.833 38.701 38.000 -0.221 0.000 1.314 312 I HN 0.899 nan 8.210 nan 0.000 0.445 313 G N 4.448 112.952 108.800 -0.494 0.000 2.134 313 G HA2 -0.084 3.878 3.960 0.004 0.000 0.209 313 G HA3 -0.084 3.878 3.960 0.004 0.000 0.209 313 G C -0.192 174.593 174.900 -0.192 0.000 0.993 313 G CA 0.046 44.763 45.100 -0.639 0.000 0.669 313 G HN 0.868 nan 8.290 nan 0.000 0.519 314 V N -3.089 116.753 119.914 -0.120 0.000 3.001 314 V HA 0.891 5.014 4.120 0.004 0.000 0.314 314 V C 0.139 176.233 176.094 -0.000 0.000 1.099 314 V CA -1.365 60.935 62.300 0.000 0.000 0.989 314 V CB 1.969 33.843 31.823 0.084 0.000 1.040 314 V HN 0.307 nan 8.190 nan 0.000 0.434 315 Q N 1.279 121.104 119.800 0.042 0.000 2.289 315 Q HA 0.536 4.879 4.340 0.004 0.000 0.273 315 Q C -0.673 175.348 176.000 0.034 0.000 1.029 315 Q CA 0.585 56.410 55.803 0.036 0.000 0.896 315 Q CB 0.873 29.644 28.738 0.055 0.000 1.182 315 Q HN 0.805 nan 8.270 nan 0.000 0.385 316 V N 3.744 123.657 119.914 -0.001 0.000 3.001 316 V HA 0.581 4.704 4.120 0.004 0.000 0.314 316 V C -0.313 175.776 176.094 -0.009 0.000 1.099 316 V CA -0.917 61.376 62.300 -0.012 0.000 0.989 316 V CB 2.256 34.031 31.823 -0.081 0.000 1.040 316 V HN 0.776 nan 8.190 nan 0.000 0.434 320 A N 2.225 125.024 122.820 -0.034 0.000 1.968 320 A HA -0.036 4.286 4.320 0.004 0.000 0.217 320 A C 2.037 179.606 177.584 -0.024 0.000 1.169 320 A CA 2.146 54.157 52.037 -0.044 0.000 0.638 320 A CB -0.432 18.521 19.000 -0.078 0.000 0.812 320 A HN 0.623 nan 8.150 nan 0.000 0.446 321 T N -1.483 113.059 114.554 -0.020 0.000 2.737 321 T HA -0.110 4.243 4.350 0.004 0.000 0.265 321 T C 1.372 176.074 174.700 0.004 0.000 1.038 321 T CA 1.529 63.620 62.100 -0.014 0.000 1.144 321 T CB -0.464 68.394 68.868 -0.016 0.000 0.866 321 T HN 0.388 nan 8.240 nan 0.000 0.434 322 N N 1.532 120.242 118.700 0.017 0.000 2.280 322 N HA 0.115 4.858 4.740 0.004 0.000 0.192 322 N C -0.357 175.189 175.510 0.060 0.000 1.109 322 N CA 0.130 53.198 53.050 0.030 0.000 0.855 322 N CB 0.065 38.570 38.487 0.030 0.000 0.974 322 N HN 0.600 nan 8.380 nan 0.000 0.482 323 K N 0.868 121.320 120.400 0.087 0.000 3.393 323 K HA -0.133 4.189 4.320 0.004 0.000 0.272 323 K C -0.449 176.307 176.600 0.260 0.000 1.004 323 K CA 0.578 56.978 56.287 0.188 0.000 0.764 323 K CB -2.275 30.350 32.500 0.208 0.000 1.373 323 K HN 0.371 nan 8.250 nan 0.000 0.458 324 T N -2.080 112.593 114.554 0.197 0.000 2.893 324 T HA 0.775 5.127 4.350 0.004 0.000 0.291 324 T C -0.236 174.553 174.700 0.149 0.000 1.028 324 T CA -1.148 61.081 62.100 0.216 0.000 0.995 324 T CB 2.067 71.070 68.868 0.226 0.000 1.051 324 T HN 0.130 nan 8.240 nan 0.000 0.470 325 I N 2.602 123.226 120.570 0.090 0.000 2.499 325 I HA 0.403 4.576 4.170 0.004 0.000 0.288 325 I C -0.954 175.091 176.117 -0.119 0.000 1.048 325 I CA -0.681 60.594 61.300 -0.042 0.000 1.062 325 I CB 1.523 39.383 38.000 -0.233 0.000 1.238 325 I HN 0.832 nan 8.210 nan 0.000 0.426 326 H N 5.270 124.299 119.070 -0.067 0.000 2.538 326 H HA 0.559 5.117 4.556 0.004 0.000 0.353 326 H C -0.230 175.091 175.328 -0.012 0.000 1.109 326 H CA -0.655 55.370 56.048 -0.038 0.000 1.192 326 H CB 2.133 31.900 29.762 0.008 0.000 1.555 326 H HN 0.263 nan 8.280 nan 0.000 0.518 327 I N 3.930 124.594 120.570 0.155 0.000 2.365 327 I HA 0.033 4.205 4.170 0.004 0.000 0.291 327 I C 0.861 177.151 176.117 0.289 0.000 1.004 327 I CA 0.044 61.450 61.300 0.177 0.000 1.311 327 I CB 0.959 39.038 38.000 0.133 0.000 1.401 327 I HN 0.702 nan 8.210 nan 0.000 0.491 328 L N 4.335 125.687 121.223 0.216 0.000 2.590 328 L HA 0.223 4.565 4.340 0.004 0.000 0.227 328 L C 0.823 177.807 176.870 0.191 0.000 1.099 328 L CA 0.228 55.179 54.840 0.184 0.000 0.872 328 L CB 0.172 42.295 42.059 0.107 0.000 1.088 328 L HN 0.700 nan 8.230 nan 0.000 0.479 329 E N 0.547 120.891 120.200 0.240 0.000 2.367 329 E HA 0.321 4.674 4.350 0.004 0.000 0.273 329 E C -1.016 175.762 176.600 0.297 0.000 0.903 329 E CA -0.855 55.667 56.400 0.204 0.000 0.764 329 E CB 1.813 31.598 29.700 0.141 0.000 1.252 329 E HN -0.075 nan 8.360 nan 0.000 0.446 330 K N 1.867 122.340 120.400 0.123 0.000 2.485 330 K HA 0.010 4.333 4.320 0.004 0.000 0.277 330 K C -0.130 176.546 176.600 0.128 0.000 0.990 330 K CA 0.690 56.941 56.287 -0.060 0.000 0.994 330 K CB 0.340 32.756 32.500 -0.140 0.000 0.906 330 K HN 0.641 nan 8.250 nan 0.000 0.488 331 W N 2.010 123.370 121.300 0.100 0.000 2.714 331 W HA 0.185 4.847 4.660 0.004 0.000 0.353 331 W C -0.346 176.301 176.519 0.213 0.000 0.999 331 W CA -0.642 56.797 57.345 0.156 0.000 1.629 331 W CB 0.339 29.935 29.460 0.226 0.000 1.106 331 W HN 0.382 nan 8.180 nan 0.000 0.545 332 K N 1.033 121.287 120.400 -0.244 0.000 2.579 332 K HA 0.702 5.025 4.320 0.004 0.000 0.284 332 K C -0.875 175.603 176.600 -0.204 0.000 0.990 332 K CA -0.902 55.303 56.287 -0.137 0.000 0.880 332 K CB 2.119 34.515 32.500 -0.174 0.000 1.488 332 K HN 0.197 nan 8.250 nan 0.000 0.425 333 I N 0.000 120.502 120.570 -0.113 0.000 2.984 333 I HA 0.000 4.172 4.170 0.004 0.000 0.288 333 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 333 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494