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 2bvc_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTPDDVFKLA KDEKVEYVDV RFCDLPGIMQ HFTIPASAFD KSVFDDGLAF DATA SEQUENCE DGSSIRGFQS IHESDMLLLP DPETARIDPF RAAKTLNINF FVHDPFTLEP DATA SEQUENCE YSRDPRNIAR KAENYLISTG IADTAYFGAE AEFYIFDSVS FDSRANGSFY DATA SEQUENCE EVDAISGWWN TGAATEADGS PNRGYKVRHK GGYFPVAPND QYVDLRDKML DATA SEQUENCE TNLINSGFIL EKGHHEVGSG GQAEINYQFN SLLHAADDMQ LYKYIIKNTA DATA SEQUENCE WQNGKTVTFM PKPLFGDNGS GMHCHQSLWK DGAPLMYDET GYAGLSDTAR DATA SEQUENCE HYIGGLLHHA PSLLAFTNPT VNSYKRLVPG YEAPINLVYS QRNRSACVRI DATA SEQUENCE PITGSNPKAK RLEFRSPDSS GNPYLAFSAM LMAGLDGIKN KIEPQAPVDK DATA SEQUENCE DLYELPPEEA ASIPQTPTQL SDVIDRLEAD HEYLTEGGVF TNDLIETWIS DATA SEQUENCE FKRENEIEPV NIRPHPYEFA LYYDV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.577 176.600 -0.038 0.000 0.988 4 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 4 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 5 T N -1.281 113.223 114.554 -0.083 0.000 2.932 5 T HA 0.545 4.893 4.350 -0.004 0.000 0.289 5 T C -2.084 172.432 174.700 -0.306 0.000 1.039 5 T CA -2.317 59.688 62.100 -0.157 0.000 1.024 5 T CB 1.717 70.506 68.868 -0.133 0.000 1.090 5 T HN 0.141 nan 8.240 nan 0.000 0.496 6 P HA -0.159 nan 4.420 nan 0.000 0.217 6 P C 1.127 177.955 177.300 -0.787 0.000 1.158 6 P CA 1.275 63.675 63.100 -1.166 0.000 0.887 6 P CB 0.004 30.947 31.700 -1.262 0.000 0.792 7 D N -1.158 119.062 120.400 -0.301 0.000 2.178 7 D HA -0.139 4.498 4.640 -0.004 0.000 0.201 7 D C 1.520 177.795 176.300 -0.041 0.000 0.980 7 D CA 0.999 54.979 54.000 -0.033 0.000 0.842 7 D CB -0.567 40.231 40.800 -0.004 0.000 0.948 7 D HN 0.184 nan 8.370 nan 0.000 0.472 8 D N -0.081 120.259 120.400 -0.100 0.000 2.144 8 D HA -0.094 4.544 4.640 -0.004 0.000 0.200 8 D C 2.258 178.540 176.300 -0.031 0.000 0.978 8 D CA 0.481 54.451 54.000 -0.050 0.000 0.833 8 D CB 0.037 40.805 40.800 -0.053 0.000 0.961 8 D HN 0.126 nan 8.370 nan 0.000 0.470 9 V N 0.749 120.604 119.914 -0.099 0.000 2.453 9 V HA -0.178 3.940 4.120 -0.004 0.000 0.247 9 V C 2.152 178.314 176.094 0.113 0.000 1.048 9 V CA 1.023 63.321 62.300 -0.003 0.000 1.049 9 V CB -0.603 31.250 31.823 0.051 0.000 0.672 9 V HN 0.008 nan 8.190 nan 0.000 0.457 10 F N 0.924 120.945 119.950 0.118 0.000 2.171 10 F HA -0.085 4.445 4.527 0.004 0.000 0.300 10 F C 2.374 178.218 175.800 0.074 0.000 1.090 10 F CA 1.543 59.594 58.000 0.084 0.000 1.293 10 F CB -0.700 38.276 39.000 -0.041 0.000 1.013 10 F HN 0.089 nan 8.300 nan 0.000 0.486 11 K N 0.470 120.997 120.400 0.212 0.000 2.025 11 K HA -0.181 4.137 4.320 -0.004 0.000 0.207 11 K C 2.186 178.849 176.600 0.105 0.000 1.049 11 K CA 1.138 57.500 56.287 0.125 0.000 0.933 11 K CB -0.483 32.062 32.500 0.075 0.000 0.714 11 K HN 0.211 nan 8.250 nan 0.000 0.438 12 L N 1.226 122.507 121.223 0.097 0.000 2.012 12 L HA -0.147 4.190 4.340 -0.004 0.000 0.210 12 L C 2.253 179.182 176.870 0.098 0.000 1.073 12 L CA 2.205 57.092 54.840 0.078 0.000 0.748 12 L CB -0.729 41.366 42.059 0.060 0.000 0.891 12 L HN 0.246 nan 8.230 nan 0.000 0.431 13 A N -0.774 122.141 122.820 0.159 0.000 1.908 13 A HA -0.283 4.035 4.320 -0.004 0.000 0.218 13 A C 2.483 180.144 177.584 0.129 0.000 1.181 13 A CA 2.156 54.295 52.037 0.171 0.000 0.627 13 A CB -0.632 18.558 19.000 0.316 0.000 0.818 13 A HN 0.523 nan 8.150 nan 0.000 0.445 14 K N -0.834 119.644 120.400 0.131 0.000 2.062 14 K HA -0.142 4.175 4.320 -0.004 0.000 0.205 14 K C 1.252 177.886 176.600 0.057 0.000 1.051 14 K CA 1.447 57.786 56.287 0.086 0.000 0.941 14 K CB -0.116 32.432 32.500 0.080 0.000 0.719 14 K HN 0.368 nan 8.250 nan 0.000 0.440 15 D N 0.798 121.232 120.400 0.055 0.000 2.149 15 D HA -0.112 4.526 4.640 -0.004 0.000 0.201 15 D C 1.386 177.704 176.300 0.030 0.000 0.972 15 D CA 0.942 54.964 54.000 0.037 0.000 0.835 15 D CB 0.055 40.875 40.800 0.033 0.000 0.966 15 D HN 0.217 nan 8.370 nan 0.000 0.476 16 E N 0.563 120.785 120.200 0.035 0.000 2.502 16 E HA -0.009 4.339 4.350 -0.004 0.000 0.194 16 E C 0.050 176.664 176.600 0.024 0.000 1.062 16 E CA 0.049 56.465 56.400 0.026 0.000 0.867 16 E CB 0.186 29.901 29.700 0.026 0.000 0.888 16 E HN 0.321 nan 8.360 nan 0.000 0.510 17 K N 0.367 120.783 120.400 0.027 0.000 3.150 17 K HA -0.144 4.174 4.320 -0.004 0.000 0.267 17 K C -0.365 176.240 176.600 0.009 0.000 1.028 17 K CA 0.066 56.364 56.287 0.017 0.000 0.753 17 K CB -1.814 30.692 32.500 0.010 0.000 1.288 17 K HN -0.043 nan 8.250 nan 0.000 0.473 18 V N 1.446 121.372 119.914 0.021 0.000 2.599 18 V HA -0.082 4.036 4.120 -0.004 0.000 0.300 18 V C 1.659 177.727 176.094 -0.043 0.000 1.034 18 V CA 0.697 63.004 62.300 0.011 0.000 1.115 18 V CB 1.119 32.964 31.823 0.037 0.000 0.934 18 V HN 0.352 nan 8.190 nan 0.000 0.485 19 E N 3.024 123.161 120.200 -0.104 0.000 2.307 19 E HA 0.124 4.472 4.350 -0.004 0.000 0.195 19 E C -0.869 175.338 176.600 -0.655 0.000 0.975 19 E CA 0.621 56.804 56.400 -0.361 0.000 0.878 19 E CB 0.460 29.927 29.700 -0.388 0.000 0.845 19 E HN 0.707 nan 8.360 nan 0.000 0.488 20 Y N -0.739 119.581 120.300 0.033 0.000 2.562 20 Y HA 0.395 4.943 4.550 -0.004 0.000 0.345 20 Y C -0.585 175.298 175.900 -0.028 0.000 1.045 20 Y CA -1.148 56.964 58.100 0.019 0.000 1.028 20 Y CB 1.686 40.160 38.460 0.023 0.000 1.297 20 Y HN -0.341 nan 8.280 nan 0.000 0.463 21 V N 1.832 121.809 119.914 0.105 0.000 2.448 21 V HA 0.301 4.418 4.120 -0.004 0.000 0.295 21 V C -1.059 174.983 176.094 -0.086 0.000 1.025 21 V CA -0.762 61.482 62.300 -0.093 0.000 0.859 21 V CB 1.725 33.340 31.823 -0.346 0.000 0.988 21 V HN 0.717 nan 8.190 nan 0.000 0.431 22 D N 3.286 123.614 120.400 -0.119 0.000 2.274 22 D HA 0.444 5.081 4.640 -0.004 0.000 0.239 22 D C -0.581 175.560 176.300 -0.264 0.000 1.104 22 D CA -0.073 53.834 54.000 -0.154 0.000 0.840 22 D CB 1.681 42.425 40.800 -0.092 0.000 1.100 22 D HN 0.281 nan 8.370 nan 0.000 0.477 23 V N 5.647 125.251 119.914 -0.518 0.000 2.348 23 V HA 0.414 4.531 4.120 -0.004 0.000 0.270 23 V C 0.364 176.086 176.094 -0.620 0.000 1.037 23 V CA -0.389 61.428 62.300 -0.805 0.000 0.872 23 V CB 0.660 31.530 31.823 -1.590 0.000 1.002 23 V HN 0.465 nan 8.190 nan 0.000 0.464 24 R N 5.021 125.345 120.500 -0.293 0.000 2.740 24 R HA 0.826 5.164 4.340 -0.004 0.000 0.282 24 R C -1.046 175.248 176.300 -0.010 0.000 0.969 24 R CA -0.516 55.460 56.100 -0.207 0.000 0.918 24 R CB 2.467 32.644 30.300 -0.205 0.000 1.175 24 R HN 0.685 nan 8.270 nan 0.000 0.464 25 F N -1.821 118.009 119.950 -0.201 0.000 2.745 25 F HA 0.596 5.120 4.527 -0.004 0.000 0.316 25 F C -1.183 174.540 175.800 -0.127 0.000 1.155 25 F CA -1.384 56.523 58.000 -0.155 0.000 0.937 25 F CB 0.965 39.872 39.000 -0.155 0.000 1.361 25 F HN 0.441 nan 8.300 nan 0.000 0.472 26 C N 3.078 122.427 119.300 0.082 0.000 2.303 26 C HA 0.547 5.005 4.460 -0.004 0.000 0.326 26 C C -0.351 174.708 174.990 0.114 0.000 1.285 26 C CA -0.487 58.541 59.018 0.016 0.000 1.675 26 C CB -0.532 27.235 27.740 0.044 0.000 2.289 26 C HN 0.897 nan 8.230 nan 0.000 0.512 27 D N 3.674 124.026 120.400 -0.081 0.000 2.384 27 D HA 0.034 4.672 4.640 -0.004 0.000 0.244 27 D C 0.915 177.266 176.300 0.085 0.000 1.251 27 D CA -0.601 53.309 54.000 -0.150 0.000 0.961 27 D CB 0.423 41.050 40.800 -0.289 0.000 1.116 27 D HN 0.360 nan 8.370 nan 0.000 0.484 28 L N 0.537 121.843 121.223 0.139 0.000 2.027 28 L HA 0.031 4.369 4.340 -0.004 0.000 0.206 28 L C -0.963 176.062 176.870 0.258 0.000 1.074 28 L CA 1.584 56.578 54.840 0.257 0.000 0.745 28 L CB -1.520 40.711 42.059 0.287 0.000 0.898 28 L HN 0.412 nan 8.230 nan 0.000 0.433 29 P HA -0.015 nan 4.420 nan 0.000 0.218 29 P C 0.577 177.971 177.300 0.157 0.000 1.148 29 P CA 1.874 64.966 63.100 -0.012 0.000 0.822 29 P CB -0.032 31.524 31.700 -0.241 0.000 0.784 30 G N -3.118 105.744 108.800 0.104 0.000 2.174 30 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.140 30 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.140 30 G C -0.270 174.645 174.900 0.026 0.000 1.031 30 G CA -0.629 44.532 45.100 0.102 0.000 0.728 30 G HN 0.075 nan 8.290 nan 0.000 0.496 31 I N 2.272 122.829 120.570 -0.021 0.000 2.336 31 I HA 0.459 4.627 4.170 -0.004 0.000 0.292 31 I C 0.717 176.758 176.117 -0.127 0.000 0.991 31 I CA -0.903 60.356 61.300 -0.068 0.000 1.227 31 I CB 1.233 39.189 38.000 -0.074 0.000 1.366 31 I HN -0.005 nan 8.210 nan 0.000 0.466 32 M N 5.624 125.140 119.600 -0.140 0.000 2.239 32 M HA 0.168 4.646 4.480 -0.004 0.000 0.348 32 M C 0.165 176.271 176.300 -0.324 0.000 1.239 32 M CA 0.029 55.193 55.300 -0.226 0.000 1.114 32 M CB 0.308 32.791 32.600 -0.196 0.000 1.641 32 M HN 0.413 nan 8.290 nan 0.000 0.453 33 Q N 2.250 121.713 119.800 -0.561 0.000 2.297 33 Q HA 0.628 4.966 4.340 -0.004 0.000 0.268 33 Q C -0.766 174.897 176.000 -0.562 0.000 1.045 33 Q CA -0.537 54.868 55.803 -0.662 0.000 0.861 33 Q CB 2.398 30.407 28.738 -1.215 0.000 1.344 33 Q HN 0.887 nan 8.270 nan 0.000 0.452 34 H N -1.286 117.505 119.070 -0.465 0.000 3.064 34 H HA 0.708 5.262 4.556 -0.004 0.000 0.352 34 H C -1.449 173.807 175.328 -0.121 0.000 1.260 34 H CA -0.943 54.892 56.048 -0.354 0.000 1.160 34 H CB 1.061 30.628 29.762 -0.325 0.000 1.879 34 H HN 0.517 nan 8.280 nan 0.000 0.544 35 F N -0.629 119.113 119.950 -0.347 0.000 2.650 35 F HA 0.808 5.331 4.527 -0.006 0.000 0.320 35 F C -1.483 174.212 175.800 -0.176 0.000 1.091 35 F CA -1.048 56.739 58.000 -0.354 0.000 0.962 35 F CB 1.889 40.754 39.000 -0.225 0.000 1.363 35 F HN 0.607 nan 8.300 nan 0.000 0.482 36 T N 2.985 117.600 114.554 0.103 0.000 2.807 36 T HA 0.651 4.999 4.350 -0.004 0.000 0.279 36 T C -0.455 174.346 174.700 0.170 0.000 0.993 36 T CA -0.498 61.627 62.100 0.042 0.000 0.970 36 T CB 1.255 70.104 68.868 -0.031 0.000 0.950 36 T HN 0.766 nan 8.240 nan 0.000 0.441 37 I N 1.151 121.816 120.570 0.158 0.000 2.562 37 I HA 0.748 4.916 4.170 -0.004 0.000 0.301 37 I C -2.725 173.570 176.117 0.298 0.000 1.003 37 I CA -3.246 58.192 61.300 0.229 0.000 1.127 37 I CB 2.120 40.261 38.000 0.235 0.000 1.304 37 I HN 0.285 nan 8.210 nan 0.000 0.446 38 P HA 0.104 nan 4.420 nan 0.000 0.272 38 P C 0.453 177.844 177.300 0.153 0.000 1.223 38 P CA -0.179 63.072 63.100 0.253 0.000 0.784 38 P CB 1.276 33.086 31.700 0.183 0.000 0.923 39 A N 2.724 125.564 122.820 0.035 0.000 1.948 39 A HA -0.213 4.105 4.320 -0.004 0.000 0.220 39 A C 2.218 179.890 177.584 0.147 0.000 1.177 39 A CA 2.477 54.574 52.037 0.100 0.000 0.636 39 A CB -1.794 17.212 19.000 0.010 0.000 0.815 39 A HN 0.679 nan 8.150 nan 0.000 0.449 40 S N -0.549 115.201 115.700 0.083 0.000 2.474 40 S HA 0.190 4.658 4.470 -0.004 0.000 0.235 40 S C 1.600 176.261 174.600 0.102 0.000 0.997 40 S CA 1.071 59.314 58.200 0.072 0.000 0.949 40 S CB -0.336 62.889 63.200 0.041 0.000 0.766 40 S HN 0.955 nan 8.310 nan 0.000 0.517 41 A N 0.028 122.944 122.820 0.160 0.000 2.308 41 A HA 0.451 4.768 4.320 -0.004 0.000 0.217 41 A C 0.432 178.188 177.584 0.286 0.000 1.216 41 A CA -0.422 51.724 52.037 0.183 0.000 0.864 41 A CB -0.398 18.709 19.000 0.179 0.000 0.902 41 A HN 0.515 nan 8.150 nan 0.000 0.499 42 F N 2.966 123.007 119.950 0.151 0.000 2.499 42 F HA 0.404 4.929 4.527 -0.002 0.000 0.353 42 F C -0.294 175.687 175.800 0.301 0.000 1.196 42 F CA -1.969 56.179 58.000 0.248 0.000 1.244 42 F CB -0.367 38.793 39.000 0.266 0.000 1.577 42 F HN 0.349 nan 8.300 nan 0.000 0.614 43 D N 1.887 122.303 120.400 0.027 0.000 2.689 43 D HA 0.282 4.920 4.640 -0.004 0.000 0.255 43 D C 0.774 177.139 176.300 0.108 0.000 1.113 43 D CA -0.724 53.183 54.000 -0.155 0.000 1.115 43 D CB 0.696 41.430 40.800 -0.110 0.000 1.334 43 D HN 0.132 nan 8.370 nan 0.000 0.621 44 K N -0.549 119.872 120.400 0.036 0.000 2.209 44 K HA -0.124 4.193 4.320 -0.004 0.000 0.204 44 K C 1.817 178.553 176.600 0.227 0.000 1.048 44 K CA 1.094 57.522 56.287 0.237 0.000 0.940 44 K CB -0.190 32.351 32.500 0.068 0.000 0.729 44 K HN 0.339 nan 8.250 nan 0.000 0.451 45 S N 0.664 116.443 115.700 0.132 0.000 2.419 45 S HA -0.110 4.357 4.470 -0.004 0.000 0.235 45 S C 1.887 176.575 174.600 0.148 0.000 1.019 45 S CA 0.965 59.234 58.200 0.116 0.000 0.982 45 S CB -0.103 63.143 63.200 0.077 0.000 0.789 45 S HN 0.077 nan 8.310 nan 0.000 0.490 46 V N 0.699 120.725 119.914 0.188 0.000 2.343 46 V HA -0.102 4.016 4.120 -0.004 0.000 0.247 46 V C 1.967 178.102 176.094 0.068 0.000 1.051 46 V CA 1.831 64.233 62.300 0.170 0.000 1.036 46 V CB -0.855 31.111 31.823 0.239 0.000 0.654 46 V HN 0.515 nan 8.190 nan 0.000 0.451 47 F N 0.212 120.220 119.950 0.097 0.000 2.234 47 F HA -0.063 4.459 4.527 -0.008 0.000 0.296 47 F C 2.260 178.071 175.800 0.018 0.000 1.089 47 F CA 1.412 59.432 58.000 0.034 0.000 1.343 47 F CB -0.231 38.769 39.000 -0.001 0.000 1.040 47 F HN 0.194 nan 8.300 nan 0.000 0.498 48 D N -0.333 120.189 120.400 0.203 0.000 2.149 48 D HA -0.088 4.550 4.640 -0.004 0.000 0.206 48 D C 1.533 177.868 176.300 0.059 0.000 0.967 48 D CA 1.269 55.334 54.000 0.107 0.000 0.848 48 D CB -0.288 40.564 40.800 0.087 0.000 0.998 48 D HN 0.215 nan 8.370 nan 0.000 0.474 49 D N -0.348 120.091 120.400 0.066 0.000 2.338 49 D HA 0.221 4.859 4.640 -0.004 0.000 0.208 49 D C 1.355 177.679 176.300 0.040 0.000 0.997 49 D CA 0.814 54.838 54.000 0.040 0.000 0.880 49 D CB 1.044 41.868 40.800 0.041 0.000 0.980 49 D HN 0.219 nan 8.370 nan 0.000 0.509 50 G N 0.583 109.428 108.800 0.074 0.000 2.782 50 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.228 50 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.228 50 G C -0.860 174.121 174.900 0.136 0.000 1.372 50 G CA -0.595 44.572 45.100 0.112 0.000 0.862 50 G HN 0.193 nan 8.290 nan 0.000 0.547 51 L N -0.030 121.298 121.223 0.175 0.000 2.381 51 L HA 0.777 5.115 4.340 -0.004 0.000 0.268 51 L C 0.783 177.746 176.870 0.155 0.000 0.997 51 L CA -0.593 54.350 54.840 0.171 0.000 0.818 51 L CB 2.085 44.302 42.059 0.264 0.000 1.310 51 L HN 1.271 nan 8.230 nan 0.000 0.416 52 A N 2.282 125.145 122.820 0.071 0.000 2.279 52 A HA 0.893 5.210 4.320 -0.004 0.000 0.303 52 A C -0.873 176.752 177.584 0.068 0.000 1.108 52 A CA -0.212 51.831 52.037 0.010 0.000 0.830 52 A CB 0.781 19.727 19.000 -0.089 0.000 1.106 52 A HN 0.642 nan 8.150 nan 0.000 0.493 53 F N -0.945 118.919 119.950 -0.144 0.000 2.779 53 F HA 0.601 5.125 4.527 -0.005 0.000 0.316 53 F C -1.093 174.654 175.800 -0.089 0.000 1.164 53 F CA -1.216 56.704 58.000 -0.133 0.000 0.924 53 F CB 1.174 40.148 39.000 -0.044 0.000 1.348 53 F HN 0.408 nan 8.300 nan 0.000 0.467 54 D N 1.006 121.431 120.400 0.042 0.000 2.422 54 D HA 0.294 4.931 4.640 -0.004 0.000 0.227 54 D C 1.188 177.505 176.300 0.027 0.000 1.190 54 D CA 0.145 54.117 54.000 -0.047 0.000 0.905 54 D CB 1.072 41.888 40.800 0.027 0.000 1.034 54 D HN 0.884 nan 8.370 nan 0.000 0.507 55 G N 2.171 110.821 108.800 -0.249 0.000 2.559 55 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.216 55 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.216 55 G C 1.487 176.475 174.900 0.148 0.000 1.126 55 G CA 0.241 45.344 45.100 0.005 0.000 0.778 55 G HN 0.476 nan 8.290 nan 0.000 0.543 56 S N 0.466 116.206 115.700 0.068 0.000 2.387 56 S HA -0.045 4.423 4.470 -0.004 0.000 0.226 56 S C 2.484 177.147 174.600 0.105 0.000 1.026 56 S CA 1.113 59.363 58.200 0.082 0.000 0.972 56 S CB -0.034 63.193 63.200 0.045 0.000 0.814 56 S HN 0.347 nan 8.310 nan 0.000 0.477 57 S N 0.719 116.483 115.700 0.106 0.000 2.593 57 S HA 0.257 4.724 4.470 -0.004 0.000 0.217 57 S C 0.246 174.889 174.600 0.072 0.000 0.966 57 S CA 0.173 58.424 58.200 0.086 0.000 0.914 57 S CB 0.015 63.260 63.200 0.075 0.000 0.776 57 S HN 0.259 nan 8.310 nan 0.000 0.523 58 I N 2.585 123.205 120.570 0.084 0.000 2.377 58 I HA 0.328 4.495 4.170 -0.004 0.000 0.293 58 I C 0.347 176.430 176.117 -0.057 0.000 0.987 58 I CA -0.623 60.633 61.300 -0.074 0.000 1.185 58 I CB 1.042 38.890 38.000 -0.254 0.000 1.341 58 I HN -0.050 nan 8.210 nan 0.000 0.455 59 R N 3.622 124.067 120.500 -0.092 0.000 2.401 59 R HA 0.391 4.729 4.340 -0.004 0.000 0.299 59 R C 1.049 177.349 176.300 0.000 0.000 1.064 59 R CA 0.532 56.628 56.100 -0.007 0.000 1.000 59 R CB 0.332 30.601 30.300 -0.052 0.000 0.973 59 R HN 0.993 nan 8.270 nan 0.000 0.438 60 G N 1.901 110.789 108.800 0.147 0.000 2.176 60 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.253 60 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.253 60 G C 0.041 175.251 174.900 0.518 0.000 0.979 60 G CA -0.129 45.124 45.100 0.255 0.000 0.641 60 G HN 0.465 nan 8.290 nan 0.000 0.530 61 F N 0.483 120.555 119.950 0.203 0.000 2.557 61 F HA 0.524 5.048 4.527 -0.005 0.000 0.203 61 F C 1.425 177.368 175.800 0.238 0.000 1.189 61 F CA 0.123 58.309 58.000 0.310 0.000 0.935 61 F CB -0.673 38.518 39.000 0.318 0.000 1.191 61 F HN 0.015 nan 8.300 nan 0.000 0.665 62 Q N 0.464 120.482 119.800 0.364 0.000 2.248 62 Q HA 0.347 4.685 4.340 -0.004 0.000 0.263 62 Q C -0.178 175.879 176.000 0.096 0.000 1.007 62 Q CA -0.542 55.352 55.803 0.151 0.000 0.877 62 Q CB 1.703 30.450 28.738 0.015 0.000 1.315 62 Q HN 0.486 nan 8.270 nan 0.000 0.454 63 S N -0.237 115.471 115.700 0.013 0.000 2.624 63 S HA 0.243 4.711 4.470 -0.004 0.000 0.263 63 S C 1.184 175.763 174.600 -0.035 0.000 1.287 63 S CA -0.628 57.574 58.200 0.004 0.000 0.990 63 S CB 0.469 63.655 63.200 -0.023 0.000 0.950 63 S HN 0.734 nan 8.310 nan 0.000 0.561 64 I N 1.093 121.701 120.570 0.064 0.000 2.394 64 I HA -0.184 3.983 4.170 -0.004 0.000 0.251 64 I C 2.286 178.442 176.117 0.067 0.000 1.136 64 I CA 1.368 62.709 61.300 0.069 0.000 1.425 64 I CB -0.228 37.831 38.000 0.098 0.000 1.079 64 I HN 0.886 nan 8.210 nan 0.000 0.425 65 H N -0.077 119.008 119.070 0.024 0.000 2.551 65 H HA 0.137 4.690 4.556 -0.004 0.000 0.266 65 H C 0.251 175.595 175.328 0.026 0.000 0.977 65 H CA 0.283 56.344 56.048 0.022 0.000 1.163 65 H CB -0.256 29.520 29.762 0.024 0.000 1.381 65 H HN 0.477 nan 8.280 nan 0.000 0.581 66 E N 1.488 121.494 120.200 -0.324 0.000 3.385 66 E HA 0.099 4.446 4.350 -0.004 0.000 0.206 66 E C 0.811 177.321 176.600 -0.151 0.000 0.997 66 E CA 0.086 56.368 56.400 -0.198 0.000 1.278 66 E CB 0.936 30.489 29.700 -0.243 0.000 1.165 66 E HN 0.449 nan 8.360 nan 0.000 0.452 67 S N -0.212 115.414 115.700 -0.124 0.000 2.355 67 S HA -0.117 4.351 4.470 -0.004 0.000 0.222 67 S C 0.765 175.220 174.600 -0.241 0.000 1.031 67 S CA 0.536 58.654 58.200 -0.136 0.000 0.993 67 S CB -0.274 62.874 63.200 -0.086 0.000 0.859 67 S HN 0.119 nan 8.310 nan 0.000 0.453 68 D N 2.477 122.730 120.400 -0.246 0.000 2.493 68 D HA 0.384 5.022 4.640 -0.004 0.000 0.240 68 D C -0.014 176.010 176.300 -0.461 0.000 1.142 68 D CA 0.841 54.635 54.000 -0.344 0.000 0.872 68 D CB 0.200 40.830 40.800 -0.283 0.000 1.173 68 D HN 0.198 nan 8.370 nan 0.000 0.467 69 M N 1.313 120.509 119.600 -0.673 0.000 2.631 69 M HA 0.473 4.950 4.480 -0.004 0.000 0.288 69 M C -0.926 175.091 176.300 -0.470 0.000 1.260 69 M CA -0.924 53.957 55.300 -0.698 0.000 0.842 69 M CB 1.798 33.772 32.600 -1.043 0.000 1.743 69 M HN 0.247 nan 8.290 nan 0.000 0.461 70 L N 1.249 122.359 121.223 -0.188 0.000 2.330 70 L HA 0.762 5.099 4.340 -0.004 0.000 0.271 70 L C -1.646 175.347 176.870 0.206 0.000 1.013 70 L CA -0.391 54.464 54.840 0.024 0.000 0.816 70 L CB 1.712 43.770 42.059 -0.001 0.000 1.287 70 L HN 0.633 nan 8.230 nan 0.000 0.435 71 L N 4.714 126.076 121.223 0.232 0.000 2.381 71 L HA 0.565 4.902 4.340 -0.004 0.000 0.274 71 L C -1.186 175.921 176.870 0.395 0.000 0.988 71 L CA -0.433 54.584 54.840 0.295 0.000 0.824 71 L CB 1.771 43.902 42.059 0.120 0.000 1.263 71 L HN 0.441 nan 8.230 nan 0.000 0.410 72 L N 4.877 126.337 121.223 0.395 0.000 2.341 72 L HA 0.590 4.928 4.340 -0.004 0.000 0.278 72 L C -2.262 174.564 176.870 -0.073 0.000 1.005 72 L CA -1.919 53.013 54.840 0.154 0.000 0.818 72 L CB 2.329 44.337 42.059 -0.085 0.000 1.259 72 L HN 0.305 nan 8.230 nan 0.000 0.418 73 P HA 0.047 nan 4.420 nan 0.000 0.272 73 P C -1.279 175.741 177.300 -0.467 0.000 1.223 73 P CA -0.176 62.123 63.100 -1.335 0.000 0.784 73 P CB 1.088 31.884 31.700 -1.506 0.000 0.923 74 D N 2.426 122.583 120.400 -0.404 0.000 2.454 74 D HA 0.189 4.827 4.640 -0.004 0.000 0.247 74 D C -1.583 174.685 176.300 -0.053 0.000 1.129 74 D CA -2.565 51.395 54.000 -0.066 0.000 0.877 74 D CB 0.959 41.715 40.800 -0.074 0.000 1.082 74 D HN 0.091 nan 8.370 nan 0.000 0.537 75 P HA -0.110 nan 4.420 nan 0.000 0.222 75 P C 0.908 178.228 177.300 0.034 0.000 1.147 75 P CA 0.620 63.770 63.100 0.084 0.000 0.790 75 P CB 0.614 32.390 31.700 0.126 0.000 0.780 76 E N -0.104 120.124 120.200 0.046 0.000 2.265 76 E HA -0.101 4.247 4.350 -0.004 0.000 0.196 76 E C 1.585 178.181 176.600 -0.008 0.000 0.996 76 E CA 1.709 58.130 56.400 0.035 0.000 0.832 76 E CB -0.616 29.156 29.700 0.119 0.000 0.756 76 E HN 0.430 nan 8.360 nan 0.000 0.491 77 T N -2.330 112.215 114.554 -0.015 0.000 3.105 77 T HA 0.432 4.780 4.350 -0.004 0.000 0.253 77 T C 0.615 175.284 174.700 -0.051 0.000 1.047 77 T CA -0.016 62.061 62.100 -0.038 0.000 0.944 77 T CB 0.295 69.138 68.868 -0.041 0.000 1.016 77 T HN 0.045 nan 8.240 nan 0.000 0.544 78 A N 2.492 125.286 122.820 -0.043 0.000 2.451 78 A HA 0.642 4.959 4.320 -0.004 0.000 0.266 78 A C 0.185 177.745 177.584 -0.039 0.000 1.119 78 A CA -0.497 51.515 52.037 -0.041 0.000 0.786 78 A CB 0.179 19.169 19.000 -0.016 0.000 1.061 78 A HN 0.420 nan 8.150 nan 0.000 0.503 79 R N 2.340 122.816 120.500 -0.040 0.000 2.698 79 R HA 0.383 4.721 4.340 -0.004 0.000 0.275 79 R C -0.961 175.326 176.300 -0.023 0.000 1.001 79 R CA -0.918 55.166 56.100 -0.027 0.000 0.896 79 R CB 1.171 31.462 30.300 -0.015 0.000 1.218 79 R HN 0.609 nan 8.270 nan 0.000 0.462 80 I N 1.842 122.402 120.570 -0.017 0.000 2.556 80 I HA 0.008 4.176 4.170 -0.004 0.000 0.284 80 I C 0.891 176.995 176.117 -0.022 0.000 1.114 80 I CA 0.091 61.381 61.300 -0.016 0.000 1.418 80 I CB 0.343 38.333 38.000 -0.017 0.000 1.394 80 I HN 0.411 nan 8.210 nan 0.000 0.552 81 D N 9.141 129.538 120.400 -0.006 0.000 2.343 81 D HA 0.111 4.749 4.640 -0.004 0.000 0.255 81 D C -1.571 174.670 176.300 -0.097 0.000 1.187 81 D CA -1.189 52.818 54.000 0.011 0.000 0.875 81 D CB 1.798 42.653 40.800 0.093 0.000 1.136 81 D HN 0.300 nan 8.370 nan 0.000 0.469 82 P HA 0.017 nan 4.420 nan 0.000 0.241 82 P C 0.573 177.558 177.300 -0.525 0.000 1.191 82 P CA 0.423 63.212 63.100 -0.517 0.000 0.771 82 P CB 0.079 31.305 31.700 -0.791 0.000 0.929 83 F N -0.420 119.542 119.950 0.020 0.000 2.602 83 F HA 0.271 4.795 4.527 -0.004 0.000 0.284 83 F C 1.351 177.165 175.800 0.025 0.000 1.111 83 F CA -0.277 57.724 58.000 0.003 0.000 1.405 83 F CB -0.451 38.523 39.000 -0.044 0.000 1.121 83 F HN -0.340 nan 8.300 nan 0.000 0.603 84 R N 0.782 121.400 120.500 0.196 0.000 2.298 84 R HA 0.431 4.769 4.340 -0.004 0.000 0.310 84 R C 1.201 177.565 176.300 0.107 0.000 1.068 84 R CA 0.273 56.458 56.100 0.142 0.000 0.957 84 R CB 1.023 31.401 30.300 0.129 0.000 1.003 84 R HN 0.160 nan 8.270 nan 0.000 0.454 85 A N 3.306 126.185 122.820 0.099 0.000 1.933 85 A HA -0.044 4.274 4.320 -0.004 0.000 0.218 85 A C 1.038 178.677 177.584 0.093 0.000 1.175 85 A CA 1.439 53.526 52.037 0.084 0.000 0.628 85 A CB -0.107 18.939 19.000 0.076 0.000 0.814 85 A HN 0.730 nan 8.150 nan 0.000 0.444 86 A N 0.072 122.968 122.820 0.126 0.000 2.309 86 A HA 0.493 4.811 4.320 -0.004 0.000 0.290 86 A C 0.192 177.880 177.584 0.174 0.000 1.206 86 A CA -0.497 51.646 52.037 0.176 0.000 0.850 86 A CB -0.036 19.149 19.000 0.308 0.000 1.118 86 A HN 0.298 nan 8.150 nan 0.000 0.523 87 K N 2.071 122.540 120.400 0.114 0.000 2.453 87 K HA 0.218 4.536 4.320 -0.004 0.000 0.280 87 K C -0.407 176.255 176.600 0.103 0.000 1.045 87 K CA 1.060 57.394 56.287 0.080 0.000 1.059 87 K CB 0.017 32.540 32.500 0.039 0.000 0.901 87 K HN 0.652 nan 8.250 nan 0.000 0.475 88 T N 4.679 119.286 114.554 0.089 0.000 2.886 88 T HA 0.396 4.743 4.350 -0.004 0.000 0.292 88 T C -1.520 173.198 174.700 0.029 0.000 1.012 88 T CA -0.754 61.400 62.100 0.090 0.000 0.982 88 T CB 1.095 70.031 68.868 0.113 0.000 1.018 88 T HN 0.395 nan 8.240 nan 0.000 0.451 89 L N 3.784 125.004 121.223 -0.007 0.000 2.305 89 L HA 0.576 4.913 4.340 -0.004 0.000 0.284 89 L C -0.849 175.965 176.870 -0.093 0.000 1.013 89 L CA -0.516 54.294 54.840 -0.051 0.000 0.819 89 L CB 0.899 42.916 42.059 -0.070 0.000 1.227 89 L HN 0.462 nan 8.230 nan 0.000 0.417 90 N N 6.443 125.093 118.700 -0.083 0.000 2.455 90 N HA 0.567 5.305 4.740 -0.004 0.000 0.280 90 N C -0.999 174.453 175.510 -0.096 0.000 1.055 90 N CA -0.045 52.939 53.050 -0.110 0.000 0.961 90 N CB 1.647 40.053 38.487 -0.135 0.000 1.121 90 N HN 0.520 nan 8.380 nan 0.000 0.476 91 I N 1.203 121.733 120.570 -0.068 0.000 2.533 91 I HA 0.264 4.432 4.170 -0.004 0.000 0.290 91 I C -0.441 175.731 176.117 0.092 0.000 1.056 91 I CA -0.984 60.304 61.300 -0.021 0.000 1.057 91 I CB 1.754 39.724 38.000 -0.050 0.000 1.240 91 I HN 0.157 nan 8.210 nan 0.000 0.423 92 N N 4.821 123.522 118.700 0.001 0.000 2.529 92 N HA 0.518 5.255 4.740 -0.004 0.000 0.278 92 N C -1.061 174.449 175.510 -0.000 0.000 1.146 92 N CA 0.167 53.231 53.050 0.024 0.000 0.980 92 N CB 0.816 39.247 38.487 -0.093 0.000 1.124 92 N HN 0.351 nan 8.380 nan 0.000 0.458 93 F N 0.428 120.261 119.950 -0.195 0.000 2.575 93 F HA 0.506 5.029 4.527 -0.006 0.000 0.330 93 F C 0.010 175.672 175.800 -0.231 0.000 1.056 93 F CA -1.007 56.902 58.000 -0.151 0.000 0.964 93 F CB 1.216 40.181 39.000 -0.058 0.000 1.258 93 F HN 0.227 nan 8.300 nan 0.000 0.484 94 F N 0.949 121.019 119.950 0.199 0.000 2.397 94 F HA 0.545 5.069 4.527 -0.005 0.000 0.331 94 F C -0.146 175.780 175.800 0.210 0.000 1.090 94 F CA -0.954 57.136 58.000 0.149 0.000 1.065 94 F CB 1.273 40.365 39.000 0.154 0.000 1.184 94 F HN -0.088 nan 8.300 nan 0.000 0.499 95 V N 3.112 123.183 119.914 0.263 0.000 2.465 95 V HA 0.309 4.427 4.120 -0.004 0.000 0.279 95 V C -0.170 175.917 176.094 -0.011 0.000 1.045 95 V CA -0.536 61.850 62.300 0.144 0.000 0.938 95 V CB 0.710 32.575 31.823 0.070 0.000 0.986 95 V HN 0.665 nan 8.190 nan 0.000 0.467 96 H N 1.808 120.882 119.070 0.007 0.000 2.821 96 H HA 0.296 4.851 4.556 -0.002 0.000 0.373 96 H C -0.821 174.435 175.328 -0.121 0.000 1.165 96 H CA -0.763 55.274 56.048 -0.019 0.000 1.154 96 H CB 2.440 32.209 29.762 0.012 0.000 1.765 96 H HN 0.677 nan 8.280 nan 0.000 0.549 97 D N 2.804 123.217 120.400 0.022 0.000 2.424 97 D HA -0.004 4.633 4.640 -0.004 0.000 0.244 97 D C -1.676 174.599 176.300 -0.041 0.000 1.134 97 D CA -1.156 52.826 54.000 -0.029 0.000 0.881 97 D CB 1.588 42.425 40.800 0.061 0.000 1.191 97 D HN 0.289 nan 8.370 nan 0.000 0.445 98 P HA 0.032 nan 4.420 nan 0.000 0.249 98 P C 0.699 177.787 177.300 -0.352 0.000 1.229 98 P CA 0.329 63.255 63.100 -0.289 0.000 0.788 98 P CB 0.119 31.550 31.700 -0.448 0.000 1.072 99 F N 0.676 120.607 119.950 -0.032 0.000 2.390 99 F HA 0.026 4.552 4.527 -0.003 0.000 0.281 99 F C 2.613 178.408 175.800 -0.007 0.000 1.016 99 F CA 1.786 59.774 58.000 -0.020 0.000 1.286 99 F CB -1.407 37.580 39.000 -0.022 0.000 1.134 99 F HN -0.126 nan 8.300 nan 0.000 0.597 100 T N -1.938 112.742 114.554 0.210 0.000 3.043 100 T HA 0.062 4.410 4.350 -0.004 0.000 0.263 100 T C 1.242 175.996 174.700 0.090 0.000 1.094 100 T CA 0.779 62.953 62.100 0.123 0.000 1.127 100 T CB -0.451 68.478 68.868 0.101 0.000 0.905 100 T HN 0.279 nan 8.240 nan 0.000 0.490 101 L N -0.801 120.476 121.223 0.090 0.000 4.696 101 L HA -0.147 4.190 4.340 -0.004 0.000 0.425 101 L C 0.116 177.112 176.870 0.210 0.000 1.115 101 L CA 0.443 55.340 54.840 0.096 0.000 0.996 101 L CB -1.986 40.088 42.059 0.026 0.000 2.077 101 L HN 0.376 nan 8.230 nan 0.000 0.792 102 E N 0.910 121.208 120.200 0.164 0.000 2.374 102 E HA 0.295 4.642 4.350 -0.004 0.000 0.260 102 E C -1.980 174.662 176.600 0.070 0.000 1.101 102 E CA -1.656 54.824 56.400 0.133 0.000 0.907 102 E CB 0.551 30.285 29.700 0.057 0.000 1.014 102 E HN -0.037 nan 8.360 nan 0.000 0.427 103 P HA -0.066 nan 4.420 nan 0.000 0.267 103 P C -0.560 176.642 177.300 -0.163 0.000 1.200 103 P CA 0.224 63.071 63.100 -0.421 0.000 0.772 103 P CB 0.147 31.649 31.700 -0.331 0.000 0.855 104 Y N 2.143 122.244 120.300 -0.331 0.000 2.377 104 Y HA 0.074 4.623 4.550 -0.003 0.000 0.330 104 Y C 1.661 177.423 175.900 -0.230 0.000 1.108 104 Y CA -0.424 57.524 58.100 -0.253 0.000 1.308 104 Y CB 0.492 38.770 38.460 -0.302 0.000 1.216 104 Y HN 0.410 nan 8.280 nan 0.000 0.518 105 S N 4.347 119.797 115.700 -0.416 0.000 2.481 105 S HA -0.020 4.448 4.470 -0.004 0.000 0.231 105 S C 1.129 175.390 174.600 -0.565 0.000 0.996 105 S CA 0.779 58.728 58.200 -0.419 0.000 0.942 105 S CB -0.083 62.939 63.200 -0.297 0.000 0.768 105 S HN 0.794 nan 8.310 nan 0.000 0.520 106 R N 0.941 120.818 120.500 -1.038 0.000 2.546 106 R HA 0.265 4.603 4.340 -0.004 0.000 0.320 106 R C -0.817 175.192 176.300 -0.485 0.000 1.021 106 R CA -0.090 55.564 56.100 -0.742 0.000 1.088 106 R CB 0.138 30.008 30.300 -0.717 0.000 1.278 106 R HN 0.311 nan 8.270 nan 0.000 0.557 107 D N 1.378 121.560 120.400 -0.364 0.000 2.339 107 D HA 0.109 4.747 4.640 -0.004 0.000 0.241 107 D C -1.703 174.532 176.300 -0.108 0.000 1.183 107 D CA -2.474 51.488 54.000 -0.063 0.000 0.859 107 D CB 1.723 42.543 40.800 0.034 0.000 1.067 107 D HN -0.141 nan 8.370 nan 0.000 0.484 108 P HA -0.132 nan 4.420 nan 0.000 0.216 108 P C 1.110 178.197 177.300 -0.353 0.000 1.150 108 P CA 1.185 64.179 63.100 -0.176 0.000 0.843 108 P CB 0.220 31.877 31.700 -0.071 0.000 0.787 109 R N -1.080 119.103 120.500 -0.528 0.000 2.148 109 R HA -0.109 4.229 4.340 -0.004 0.000 0.227 109 R C 2.074 178.397 176.300 0.039 0.000 1.103 109 R CA 1.336 57.146 56.100 -0.483 0.000 0.983 109 R CB -0.851 29.096 30.300 -0.589 0.000 0.874 109 R HN 0.228 nan 8.270 nan 0.000 0.451 110 N N 0.921 119.645 118.700 0.040 0.000 2.216 110 N HA -0.094 4.644 4.740 -0.004 0.000 0.183 110 N C 1.576 177.004 175.510 -0.136 0.000 1.017 110 N CA 0.907 53.943 53.050 -0.023 0.000 0.861 110 N CB 0.089 38.517 38.487 -0.097 0.000 0.986 110 N HN 0.007 nan 8.380 nan 0.000 0.428 111 I N 0.870 121.307 120.570 -0.222 0.000 2.226 111 I HA -0.132 4.036 4.170 -0.004 0.000 0.245 111 I C 2.280 178.252 176.117 -0.242 0.000 1.100 111 I CA 1.066 62.152 61.300 -0.357 0.000 1.374 111 I CB -1.838 35.794 38.000 -0.614 0.000 1.057 111 I HN 0.172 nan 8.210 nan 0.000 0.413 112 A N 0.674 123.427 122.820 -0.113 0.000 1.933 112 A HA -0.209 4.108 4.320 -0.004 0.000 0.218 112 A C 2.555 180.147 177.584 0.014 0.000 1.175 112 A CA 1.336 53.374 52.037 0.003 0.000 0.628 112 A CB -0.615 18.479 19.000 0.156 0.000 0.814 112 A HN 0.282 nan 8.150 nan 0.000 0.444 113 R N -0.057 120.452 120.500 0.015 0.000 2.080 113 R HA -0.146 4.192 4.340 -0.004 0.000 0.236 113 R C 2.102 178.379 176.300 -0.037 0.000 1.137 113 R CA 1.942 58.038 56.100 -0.007 0.000 0.943 113 R CB -0.279 29.990 30.300 -0.051 0.000 0.846 113 R HN 0.531 nan 8.270 nan 0.000 0.431 114 K N -0.385 119.971 120.400 -0.072 0.000 2.147 114 K HA -0.091 4.227 4.320 -0.004 0.000 0.205 114 K C 2.046 178.648 176.600 0.004 0.000 1.049 114 K CA 1.198 57.449 56.287 -0.060 0.000 0.936 114 K CB -0.080 32.348 32.500 -0.121 0.000 0.722 114 K HN 0.190 nan 8.250 nan 0.000 0.446 115 A N 1.823 124.639 122.820 -0.005 0.000 1.877 115 A HA -0.204 4.114 4.320 -0.004 0.000 0.216 115 A C 1.904 179.575 177.584 0.145 0.000 1.186 115 A CA 1.445 53.531 52.037 0.082 0.000 0.620 115 A CB -0.363 18.675 19.000 0.063 0.000 0.822 115 A HN 0.282 nan 8.150 nan 0.000 0.443 116 E N -0.128 120.126 120.200 0.089 0.000 2.110 116 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 116 E C 1.670 178.306 176.600 0.060 0.000 0.988 116 E CA 1.113 57.557 56.400 0.073 0.000 0.804 116 E CB -0.211 29.506 29.700 0.029 0.000 0.745 116 E HN 0.527 nan 8.360 nan 0.000 0.458 117 N N 0.258 118.990 118.700 0.055 0.000 2.216 117 N HA -0.149 4.589 4.740 -0.004 0.000 0.183 117 N C 1.628 177.182 175.510 0.073 0.000 1.017 117 N CA 0.784 53.860 53.050 0.043 0.000 0.861 117 N CB -0.333 38.168 38.487 0.023 0.000 0.986 117 N HN 0.244 nan 8.380 nan 0.000 0.428 118 Y N 1.626 121.927 120.300 0.001 0.000 2.181 118 Y HA -0.132 4.416 4.550 -0.004 0.000 0.288 118 Y C 2.252 178.169 175.900 0.028 0.000 1.146 118 Y CA 0.929 59.036 58.100 0.012 0.000 1.164 118 Y CB -0.486 37.981 38.460 0.013 0.000 0.982 118 Y HN -0.025 nan 8.280 nan 0.000 0.515 119 L N 0.547 121.779 121.223 0.015 0.000 2.013 119 L HA -0.239 4.098 4.340 -0.004 0.000 0.212 119 L C 2.150 178.958 176.870 -0.104 0.000 1.073 119 L CA 2.022 56.834 54.840 -0.046 0.000 0.753 119 L CB -0.880 41.227 42.059 0.080 0.000 0.890 119 L HN 0.364 nan 8.230 nan 0.000 0.432 120 I N -0.450 120.084 120.570 -0.059 0.000 2.179 120 I HA -0.302 3.866 4.170 -0.004 0.000 0.242 120 I C 2.608 178.670 176.117 -0.091 0.000 1.088 120 I CA 1.547 62.817 61.300 -0.050 0.000 1.357 120 I CB -0.584 37.404 38.000 -0.021 0.000 1.051 120 I HN 0.524 nan 8.210 nan 0.000 0.409 121 S N -0.069 115.550 115.700 -0.135 0.000 2.469 121 S HA -0.164 4.304 4.470 -0.004 0.000 0.238 121 S C 1.983 176.462 174.600 -0.200 0.000 0.998 121 S CA 1.426 59.540 58.200 -0.144 0.000 0.957 121 S CB -0.963 62.168 63.200 -0.116 0.000 0.764 121 S HN 0.617 nan 8.310 nan 0.000 0.514 122 T N -2.811 111.570 114.554 -0.287 0.000 3.014 122 T HA 0.376 4.724 4.350 -0.004 0.000 0.263 122 T C 1.864 176.495 174.700 -0.115 0.000 1.078 122 T CA 0.997 62.952 62.100 -0.241 0.000 1.135 122 T CB -0.894 67.800 68.868 -0.291 0.000 0.895 122 T HN 1.276 nan 8.240 nan 0.000 0.480 123 G N 1.058 109.806 108.800 -0.086 0.000 2.179 123 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.260 123 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.260 123 G C 0.767 175.654 174.900 -0.021 0.000 0.977 123 G CA 0.388 45.463 45.100 -0.041 0.000 0.641 123 G HN 0.573 nan 8.290 nan 0.000 0.533 124 I N 0.489 121.044 120.570 -0.025 0.000 2.286 124 I HA 0.332 4.500 4.170 -0.004 0.000 0.245 124 I C 1.586 177.720 176.117 0.030 0.000 1.104 124 I CA 1.661 62.966 61.300 0.008 0.000 1.397 124 I CB -0.136 37.876 38.000 0.019 0.000 1.072 124 I HN 0.642 nan 8.210 nan 0.000 0.417 125 A N 0.212 123.050 122.820 0.031 0.000 2.564 125 A HA 0.389 4.707 4.320 -0.004 0.000 0.291 125 A C -0.915 176.695 177.584 0.044 0.000 1.102 125 A CA -0.228 51.844 52.037 0.058 0.000 0.660 125 A CB 0.607 19.663 19.000 0.092 0.000 1.283 125 A HN 0.208 nan 8.150 nan 0.000 0.430 126 D N -1.207 119.229 120.400 0.061 0.000 2.449 126 D HA 0.273 4.910 4.640 -0.004 0.000 0.210 126 D C 0.183 176.489 176.300 0.010 0.000 1.094 126 D CA 0.808 54.829 54.000 0.035 0.000 0.846 126 D CB 0.608 41.432 40.800 0.040 0.000 1.003 126 D HN 0.354 nan 8.370 nan 0.000 0.504 127 T N 0.213 114.769 114.554 0.003 0.000 2.921 127 T HA 0.709 5.057 4.350 -0.004 0.000 0.297 127 T C -1.020 173.601 174.700 -0.131 0.000 1.013 127 T CA -0.834 61.178 62.100 -0.147 0.000 0.990 127 T CB 1.876 70.518 68.868 -0.376 0.000 1.023 127 T HN 0.190 nan 8.240 nan 0.000 0.447 128 A N 3.000 125.762 122.820 -0.097 0.000 2.256 128 A HA 0.705 5.022 4.320 -0.004 0.000 0.317 128 A C -1.221 176.368 177.584 0.009 0.000 1.318 128 A CA -0.528 51.528 52.037 0.030 0.000 0.894 128 A CB 0.074 19.237 19.000 0.270 0.000 1.165 128 A HN 0.756 nan 8.150 nan 0.000 0.525 129 Y N 1.222 121.558 120.300 0.061 0.000 2.320 129 Y HA 0.552 5.099 4.550 -0.004 0.000 0.334 129 Y C -0.498 175.334 175.900 -0.114 0.000 1.055 129 Y CA -0.487 57.668 58.100 0.091 0.000 1.143 129 Y CB 1.236 39.743 38.460 0.078 0.000 1.193 129 Y HN 0.579 nan 8.280 nan 0.000 0.477 130 F N 1.363 121.424 119.950 0.186 0.000 2.477 130 F HA 0.618 5.143 4.527 -0.004 0.000 0.335 130 F C 0.483 176.304 175.800 0.035 0.000 1.130 130 F CA -0.973 56.994 58.000 -0.055 0.000 0.948 130 F CB 2.076 40.799 39.000 -0.462 0.000 1.154 130 F HN 0.578 nan 8.300 nan 0.000 0.439 131 G N 2.193 111.081 108.800 0.147 0.000 2.502 131 G HA2 0.657 4.615 3.960 -0.004 0.000 0.311 131 G HA3 0.657 4.615 3.960 -0.004 0.000 0.311 131 G C -1.423 173.531 174.900 0.091 0.000 1.270 131 G CA -0.659 44.505 45.100 0.107 0.000 0.948 131 G HN 0.830 nan 8.290 nan 0.000 0.487 132 A N 2.862 125.686 122.820 0.006 0.000 2.331 132 A HA 0.759 5.076 4.320 -0.004 0.000 0.320 132 A C -0.189 177.356 177.584 -0.065 0.000 1.138 132 A CA -0.746 51.340 52.037 0.081 0.000 0.790 132 A CB 1.176 20.325 19.000 0.248 0.000 1.206 132 A HN 0.619 nan 8.150 nan 0.000 0.470 133 E N 1.944 122.168 120.200 0.039 0.000 2.103 133 E HA 0.438 4.785 4.350 -0.004 0.000 0.254 133 E C -0.302 176.308 176.600 0.016 0.000 0.940 133 E CA -0.359 56.033 56.400 -0.014 0.000 0.771 133 E CB 1.424 31.142 29.700 0.029 0.000 1.153 133 E HN 0.673 nan 8.360 nan 0.000 0.428 134 A N 4.103 126.972 122.820 0.083 0.000 2.506 134 A HA 0.175 4.493 4.320 -0.004 0.000 0.320 134 A C 0.057 177.921 177.584 0.468 0.000 1.424 134 A CA -0.485 51.742 52.037 0.317 0.000 1.044 134 A CB 0.047 19.309 19.000 0.437 0.000 1.140 134 A HN 0.529 nan 8.150 nan 0.000 0.538 135 E N 0.878 121.206 120.200 0.213 0.000 2.392 135 E HA 0.533 4.881 4.350 -0.004 0.000 0.259 135 E C -0.477 176.127 176.600 0.006 0.000 1.108 135 E CA 0.268 56.674 56.400 0.010 0.000 0.916 135 E CB 0.758 30.382 29.700 -0.126 0.000 0.989 135 E HN 0.691 nan 8.360 nan 0.000 0.432 136 F N -1.238 118.464 119.950 -0.413 0.000 2.741 136 F HA 0.518 5.043 4.527 -0.003 0.000 0.313 136 F C -1.713 173.695 175.800 -0.655 0.000 1.153 136 F CA -1.277 56.321 58.000 -0.670 0.000 0.931 136 F CB 0.915 39.130 39.000 -1.309 0.000 1.335 136 F HN 0.251 nan 8.300 nan 0.000 0.460 137 Y N 1.738 121.791 120.300 -0.411 0.000 2.352 137 Y HA 0.634 5.182 4.550 -0.004 0.000 0.339 137 Y C -0.181 175.341 175.900 -0.628 0.000 0.992 137 Y CA -0.851 56.838 58.100 -0.685 0.000 1.100 137 Y CB 1.952 39.778 38.460 -1.056 0.000 1.192 137 Y HN 0.487 nan 8.280 nan 0.000 0.458 138 I N 5.607 125.887 120.570 -0.483 0.000 2.276 138 I HA 0.171 4.338 4.170 -0.004 0.000 0.290 138 I C -0.842 175.163 176.117 -0.187 0.000 1.109 138 I CA -0.175 60.935 61.300 -0.316 0.000 1.229 138 I CB -0.254 37.492 38.000 -0.422 0.000 1.452 138 I HN 0.361 nan 8.210 nan 0.000 0.497 139 F N 3.537 123.556 119.950 0.115 0.000 2.380 139 F HA 0.276 4.801 4.527 -0.004 0.000 0.319 139 F C 1.426 177.314 175.800 0.147 0.000 1.113 139 F CA -0.631 57.468 58.000 0.166 0.000 1.056 139 F CB 0.560 39.663 39.000 0.171 0.000 1.289 139 F HN 0.343 nan 8.300 nan 0.000 0.515 140 D N -0.898 119.735 120.400 0.388 0.000 2.338 140 D HA 0.080 4.718 4.640 -0.004 0.000 0.208 140 D C 0.093 176.483 176.300 0.149 0.000 0.997 140 D CA 0.798 54.927 54.000 0.215 0.000 0.880 140 D CB 0.326 41.237 40.800 0.184 0.000 0.980 140 D HN 0.356 nan 8.370 nan 0.000 0.509 141 S N -0.893 114.911 115.700 0.174 0.000 2.565 141 S HA 0.623 5.090 4.470 -0.004 0.000 0.269 141 S C -1.278 173.381 174.600 0.098 0.000 1.153 141 S CA -0.842 57.426 58.200 0.113 0.000 0.835 141 S CB 2.496 65.743 63.200 0.078 0.000 1.122 141 S HN -0.084 nan 8.310 nan 0.000 0.462 142 V N 1.351 121.331 119.914 0.109 0.000 2.969 142 V HA 0.907 5.024 4.120 -0.004 0.000 0.304 142 V C -1.345 174.812 176.094 0.105 0.000 1.192 142 V CA 0.382 62.756 62.300 0.124 0.000 0.962 142 V CB 2.011 33.956 31.823 0.204 0.000 1.045 142 V HN 1.805 nan 8.190 nan 0.000 0.428 143 S N 5.130 120.898 115.700 0.114 0.000 2.570 143 S HA 0.984 5.451 4.470 -0.004 0.000 0.270 143 S C -1.103 173.380 174.600 -0.195 0.000 1.149 143 S CA -0.642 57.531 58.200 -0.045 0.000 0.837 143 S CB 1.989 65.284 63.200 0.157 0.000 1.124 143 S HN 1.919 nan 8.310 nan 0.000 0.465 144 F N -1.237 118.406 119.950 -0.513 0.000 2.744 144 F HA 0.851 5.376 4.527 -0.004 0.000 0.311 144 F C -1.693 173.715 175.800 -0.653 0.000 1.144 144 F CA -0.828 56.581 58.000 -0.984 0.000 0.938 144 F CB 0.662 39.399 39.000 -0.439 0.000 1.292 144 F HN 0.826 nan 8.300 nan 0.000 0.444 145 D N -0.150 120.023 120.400 -0.379 0.000 2.692 145 D HA 0.645 5.283 4.640 -0.004 0.000 0.303 145 D C -1.711 174.618 176.300 0.048 0.000 1.278 145 D CA -0.692 53.306 54.000 -0.004 0.000 0.852 145 D CB 1.598 42.450 40.800 0.087 0.000 1.375 145 D HN 0.753 nan 8.370 nan 0.000 0.453 146 S N -0.730 115.012 115.700 0.069 0.000 2.750 146 S HA 0.650 5.118 4.470 -0.004 0.000 0.276 146 S C -1.252 173.378 174.600 0.051 0.000 1.165 146 S CA -0.682 57.550 58.200 0.052 0.000 1.047 146 S CB 0.413 63.633 63.200 0.035 0.000 1.056 146 S HN 0.526 nan 8.310 nan 0.000 0.481 147 R N 1.787 122.317 120.500 0.049 0.000 2.950 147 R HA 0.753 5.091 4.340 -0.004 0.000 0.253 147 R C 1.312 177.634 176.300 0.038 0.000 1.168 147 R CA -0.411 55.713 56.100 0.041 0.000 1.014 147 R CB 0.581 30.905 30.300 0.040 0.000 1.228 147 R HN 0.574 nan 8.270 nan 0.000 0.487 148 A N 1.079 123.920 122.820 0.035 0.000 1.908 148 A HA -0.193 4.124 4.320 -0.004 0.000 0.218 148 A C 1.216 178.829 177.584 0.048 0.000 1.181 148 A CA 2.013 54.074 52.037 0.041 0.000 0.627 148 A CB -0.545 18.476 19.000 0.035 0.000 0.818 148 A HN 0.796 nan 8.150 nan 0.000 0.445 149 N N -0.935 117.783 118.700 0.030 0.000 2.203 149 N HA 0.314 5.051 4.740 -0.004 0.000 0.207 149 N C 0.307 175.794 175.510 -0.039 0.000 1.130 149 N CA 0.899 53.959 53.050 0.017 0.000 0.861 149 N CB 0.555 39.051 38.487 0.014 0.000 1.005 149 N HN 0.454 nan 8.380 nan 0.000 0.507 150 G N -1.111 107.670 108.800 -0.032 0.000 2.579 150 G HA2 0.456 4.414 3.960 -0.004 0.000 0.292 150 G HA3 0.456 4.414 3.960 -0.004 0.000 0.292 150 G C -2.092 172.810 174.900 0.004 0.000 1.484 150 G CA -0.425 44.638 45.100 -0.062 0.000 0.813 150 G HN 0.140 nan 8.290 nan 0.000 0.515 151 S N -0.834 114.875 115.700 0.015 0.000 2.537 151 S HA 0.857 5.324 4.470 -0.004 0.000 0.271 151 S C -1.470 173.228 174.600 0.163 0.000 1.148 151 S CA -0.631 57.618 58.200 0.082 0.000 0.868 151 S CB 1.100 64.318 63.200 0.030 0.000 1.115 151 S HN 1.810 nan 8.310 nan 0.000 0.461 152 F N 2.560 122.518 119.950 0.015 0.000 2.668 152 F HA 0.868 5.392 4.527 -0.004 0.000 0.309 152 F C -1.759 174.125 175.800 0.140 0.000 1.117 152 F CA -1.128 56.874 58.000 0.003 0.000 0.951 152 F CB 0.894 39.859 39.000 -0.059 0.000 1.323 152 F HN 0.690 nan 8.300 nan 0.000 0.451 153 Y N -0.149 120.064 120.300 -0.145 0.000 2.562 153 Y HA 0.790 5.338 4.550 -0.004 0.000 0.345 153 Y C -1.732 174.202 175.900 0.056 0.000 1.045 153 Y CA -1.099 56.862 58.100 -0.232 0.000 1.028 153 Y CB 2.076 40.423 38.460 -0.188 0.000 1.297 153 Y HN 0.980 nan 8.280 nan 0.000 0.463 154 E N 2.642 122.883 120.200 0.067 0.000 2.311 154 E HA 0.526 4.874 4.350 -0.004 0.000 0.281 154 E C -1.805 174.783 176.600 -0.021 0.000 0.905 154 E CA -0.994 55.367 56.400 -0.065 0.000 0.778 154 E CB 2.617 32.322 29.700 0.008 0.000 1.240 154 E HN 0.868 nan 8.360 nan 0.000 0.410 155 V N 0.700 120.502 119.914 -0.188 0.000 2.713 155 V HA 0.751 4.869 4.120 -0.004 0.000 0.307 155 V C -0.405 175.487 176.094 -0.336 0.000 1.052 155 V CA -0.508 61.556 62.300 -0.393 0.000 0.967 155 V CB 1.785 33.066 31.823 -0.904 0.000 1.019 155 V HN 0.672 nan 8.190 nan 0.000 0.459 156 D N 1.226 121.535 120.400 -0.153 0.000 2.661 156 D HA 0.860 5.498 4.640 -0.004 0.000 0.228 156 D C -0.935 175.590 176.300 0.376 0.000 1.183 156 D CA 0.237 54.379 54.000 0.236 0.000 0.844 156 D CB 2.345 43.277 40.800 0.220 0.000 1.555 156 D HN 1.269 nan 8.370 nan 0.000 0.453 157 A N 2.363 125.493 122.820 0.517 0.000 2.555 157 A HA 0.323 4.640 4.320 -0.004 0.000 0.297 157 A C 0.561 178.257 177.584 0.187 0.000 1.060 157 A CA -0.659 51.637 52.037 0.430 0.000 0.710 157 A CB 0.655 20.041 19.000 0.642 0.000 1.282 157 A HN 0.629 nan 8.150 nan 0.000 0.399 158 I N 1.866 122.531 120.570 0.159 0.000 2.264 158 I HA -0.230 3.938 4.170 -0.004 0.000 0.248 158 I C 2.055 178.148 176.117 -0.041 0.000 1.111 158 I CA 2.498 63.818 61.300 0.034 0.000 1.382 158 I CB 0.217 38.232 38.000 0.024 0.000 1.060 158 I HN 0.773 nan 8.210 nan 0.000 0.418 159 S N 0.071 115.801 115.700 0.051 0.000 2.593 159 S HA 0.157 4.625 4.470 -0.004 0.000 0.217 159 S C 1.178 175.710 174.600 -0.113 0.000 0.966 159 S CA 0.006 58.233 58.200 0.045 0.000 0.914 159 S CB -0.738 62.621 63.200 0.265 0.000 0.776 159 S HN 0.446 nan 8.310 nan 0.000 0.523 160 G N 0.604 109.128 108.800 -0.460 0.000 2.340 160 G HA2 0.106 4.063 3.960 -0.004 0.000 0.245 160 G HA3 0.106 4.063 3.960 -0.004 0.000 0.245 160 G C 0.358 174.680 174.900 -0.964 0.000 1.294 160 G CA -0.641 43.694 45.100 -1.275 0.000 0.896 160 G HN 0.517 nan 8.290 nan 0.000 0.522 161 W N 2.730 123.580 121.300 -0.751 0.000 2.421 161 W HA -0.098 4.559 4.660 -0.004 0.000 0.270 161 W C 1.592 178.010 176.519 -0.168 0.000 1.233 161 W CA 0.891 57.995 57.345 -0.403 0.000 1.226 161 W CB 0.075 29.266 29.460 -0.450 0.000 1.121 161 W HN 0.922 nan 8.180 nan 0.000 0.579 162 W N 0.606 121.954 121.300 0.080 0.000 2.538 162 W HA -0.046 4.611 4.660 -0.004 0.000 0.254 162 W C 1.042 177.518 176.519 -0.072 0.000 1.249 162 W CA 0.875 58.243 57.345 0.037 0.000 1.253 162 W CB -1.475 28.053 29.460 0.113 0.000 1.130 162 W HN -0.245 nan 8.180 nan 0.000 0.618 163 N N 0.576 119.048 118.700 -0.380 0.000 2.230 163 N HA -0.036 4.702 4.740 -0.004 0.000 0.202 163 N C 1.636 176.967 175.510 -0.299 0.000 1.119 163 N CA 1.323 54.209 53.050 -0.273 0.000 0.851 163 N CB -0.201 38.094 38.487 -0.321 0.000 0.990 163 N HN 0.398 nan 8.380 nan 0.000 0.497 164 T N -2.872 111.406 114.554 -0.461 0.000 2.881 164 T HA -0.075 4.273 4.350 -0.004 0.000 0.270 164 T C 1.786 176.303 174.700 -0.305 0.000 1.068 164 T CA 1.319 63.113 62.100 -0.510 0.000 1.131 164 T CB -0.369 67.956 68.868 -0.905 0.000 0.871 164 T HN 0.137 nan 8.240 nan 0.000 0.479 165 G N 0.747 109.411 108.800 -0.226 0.000 3.141 165 G HA2 0.517 4.475 3.960 -0.004 0.000 0.218 165 G HA3 0.517 4.475 3.960 -0.004 0.000 0.218 165 G C 0.506 175.352 174.900 -0.090 0.000 1.170 165 G CA -0.025 44.994 45.100 -0.135 0.000 0.769 165 G HN 0.840 nan 8.290 nan 0.000 0.546 166 A N 0.327 123.091 122.820 -0.094 0.000 2.488 166 A HA 0.601 4.919 4.320 -0.004 0.000 0.249 166 A C 1.725 179.277 177.584 -0.053 0.000 1.083 166 A CA 0.490 52.492 52.037 -0.058 0.000 0.768 166 A CB 0.638 19.606 19.000 -0.053 0.000 1.017 166 A HN 0.651 nan 8.150 nan 0.000 0.496 167 A N 2.554 125.352 122.820 -0.037 0.000 1.930 167 A HA 0.267 4.585 4.320 -0.004 0.000 0.217 167 A C 1.378 178.944 177.584 -0.030 0.000 1.175 167 A CA 2.017 54.034 52.037 -0.032 0.000 0.627 167 A CB -0.539 18.446 19.000 -0.025 0.000 0.815 167 A HN 1.574 nan 8.150 nan 0.000 0.443 168 T N -3.946 110.592 114.554 -0.026 0.000 2.841 168 T HA 0.555 4.903 4.350 -0.004 0.000 0.296 168 T C -0.881 173.807 174.700 -0.021 0.000 1.166 168 T CA -1.016 61.071 62.100 -0.023 0.000 1.007 168 T CB 1.493 70.350 68.868 -0.017 0.000 1.253 168 T HN 0.089 nan 8.240 nan 0.000 0.511 169 E N 0.018 120.207 120.200 -0.019 0.000 2.369 169 E HA 0.497 4.845 4.350 -0.004 0.000 0.255 169 E C 1.593 178.191 176.600 -0.004 0.000 1.172 169 E CA -0.061 56.332 56.400 -0.012 0.000 0.932 169 E CB 0.727 30.419 29.700 -0.014 0.000 1.040 169 E HN 0.846 nan 8.360 nan 0.000 0.454 170 A N 1.663 124.487 122.820 0.006 0.000 1.948 170 A HA -0.241 4.076 4.320 -0.004 0.000 0.220 170 A C 1.366 178.950 177.584 0.000 0.000 1.177 170 A CA 2.322 54.364 52.037 0.010 0.000 0.636 170 A CB -0.554 18.459 19.000 0.022 0.000 0.815 170 A HN 0.621 nan 8.150 nan 0.000 0.449 171 D N -2.544 117.853 120.400 -0.004 0.000 2.349 171 D HA 0.262 4.900 4.640 -0.004 0.000 0.224 171 D C 1.202 177.495 176.300 -0.010 0.000 1.029 171 D CA 1.113 55.108 54.000 -0.008 0.000 0.879 171 D CB -0.514 40.280 40.800 -0.011 0.000 0.906 171 D HN 0.909 nan 8.370 nan 0.000 0.528 172 G N 0.137 108.931 108.800 -0.010 0.000 2.176 172 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.232 172 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.232 172 G C 0.391 175.283 174.900 -0.013 0.000 0.986 172 G CA 0.298 45.391 45.100 -0.012 0.000 0.643 172 G HN 0.775 nan 8.290 nan 0.000 0.522 173 S N 0.563 116.255 115.700 -0.014 0.000 2.593 173 S HA 0.652 5.120 4.470 -0.004 0.000 0.269 173 S C -2.089 172.501 174.600 -0.017 0.000 1.334 173 S CA -1.011 57.179 58.200 -0.015 0.000 1.015 173 S CB 1.657 64.847 63.200 -0.016 0.000 0.912 173 S HN 0.170 nan 8.310 nan 0.000 0.541 174 P HA 0.194 nan 4.420 nan 0.000 0.272 174 P C -0.520 176.767 177.300 -0.021 0.000 1.223 174 P CA -0.442 62.647 63.100 -0.018 0.000 0.784 174 P CB 0.287 31.978 31.700 -0.015 0.000 0.923 175 N N 2.316 120.999 118.700 -0.028 0.000 2.431 175 N HA 0.015 4.753 4.740 -0.004 0.000 0.265 175 N C 0.493 175.990 175.510 -0.022 0.000 1.184 175 N CA 0.320 53.348 53.050 -0.036 0.000 0.943 175 N CB 0.051 38.505 38.487 -0.056 0.000 1.080 175 N HN 0.249 nan 8.380 nan 0.000 0.477 176 R N 2.445 122.942 120.500 -0.006 0.000 2.397 176 R HA 0.204 4.542 4.340 -0.004 0.000 0.241 176 R C 1.083 177.434 176.300 0.085 0.000 0.914 176 R CA 0.180 56.301 56.100 0.034 0.000 1.071 176 R CB 0.077 30.398 30.300 0.035 0.000 1.116 176 R HN 0.815 nan 8.270 nan 0.000 0.524 177 G N 0.921 109.734 108.800 0.023 0.000 2.562 177 G HA2 -0.380 3.577 3.960 -0.004 0.000 0.250 177 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.250 177 G C -0.210 174.758 174.900 0.114 0.000 1.269 177 G CA -0.007 45.089 45.100 -0.007 0.000 0.919 177 G HN 0.378 nan 8.290 nan 0.000 0.574 178 Y N -0.065 120.234 120.300 -0.002 0.000 3.825 178 Y HA -0.214 4.334 4.550 -0.004 0.000 0.221 178 Y C 1.484 177.404 175.900 0.033 0.000 1.195 178 Y CA 1.623 59.735 58.100 0.021 0.000 1.699 178 Y CB -1.467 36.988 38.460 -0.007 0.000 1.531 178 Y HN 0.644 nan 8.280 nan 0.000 0.640 179 K N -0.119 120.360 120.400 0.131 0.000 2.168 179 K HA 0.515 4.832 4.320 -0.004 0.000 0.258 179 K C 0.163 176.928 176.600 0.275 0.000 1.010 179 K CA -0.616 55.749 56.287 0.131 0.000 0.929 179 K CB 1.178 33.666 32.500 -0.020 0.000 0.998 179 K HN -0.093 nan 8.250 nan 0.000 0.479 180 V N 3.273 123.312 119.914 0.208 0.000 2.406 180 V HA 0.151 4.269 4.120 -0.004 0.000 0.272 180 V C 0.443 176.573 176.094 0.061 0.000 1.043 180 V CA -0.519 61.852 62.300 0.120 0.000 0.915 180 V CB 0.786 32.660 31.823 0.085 0.000 0.988 180 V HN 0.642 nan 8.190 nan 0.000 0.466 181 R N 3.380 123.713 120.500 -0.277 0.000 2.698 181 R HA 0.121 4.459 4.340 -0.004 0.000 0.266 181 R C 0.135 176.216 176.300 -0.365 0.000 1.026 181 R CA -0.421 55.202 56.100 -0.796 0.000 1.102 181 R CB 0.184 29.972 30.300 -0.853 0.000 0.978 181 R HN 0.663 nan 8.270 nan 0.000 0.436 182 H N 3.806 122.725 119.070 -0.252 0.000 3.001 182 H HA -0.050 4.504 4.556 -0.004 0.000 0.334 182 H C 0.614 175.926 175.328 -0.028 0.000 1.034 182 H CA 0.590 56.632 56.048 -0.011 0.000 1.420 182 H CB 0.554 30.342 29.762 0.043 0.000 1.405 182 H HN 0.525 nan 8.280 nan 0.000 0.593 183 K N 1.196 121.717 120.400 0.202 0.000 3.274 183 K HA -0.168 4.150 4.320 -0.004 0.000 0.300 183 K C 0.934 177.564 176.600 0.050 0.000 1.230 183 K CA 1.028 57.391 56.287 0.126 0.000 0.884 183 K CB -1.698 30.855 32.500 0.088 0.000 1.242 183 K HN 0.867 nan 8.250 nan 0.000 0.467 184 G N -0.339 108.475 108.800 0.024 0.000 3.735 184 G HA2 0.333 4.290 3.960 -0.004 0.000 0.283 184 G HA3 0.333 4.290 3.960 -0.004 0.000 0.283 184 G C 1.002 175.896 174.900 -0.009 0.000 1.007 184 G CA 0.346 45.430 45.100 -0.026 0.000 0.821 184 G HN 0.285 nan 8.290 nan 0.000 0.505 185 G N -0.314 108.515 108.800 0.048 0.000 2.939 185 G HA2 0.114 4.072 3.960 -0.004 0.000 0.210 185 G HA3 0.114 4.072 3.960 -0.004 0.000 0.210 185 G C 0.034 174.987 174.900 0.089 0.000 1.160 185 G CA -0.189 44.884 45.100 -0.045 0.000 0.770 185 G HN 0.379 nan 8.290 nan 0.000 0.543 186 Y N 1.864 122.158 120.300 -0.009 0.000 2.491 186 Y HA 0.511 5.059 4.550 -0.004 0.000 0.334 186 Y C -1.211 174.493 175.900 -0.326 0.000 0.969 186 Y CA -1.877 56.148 58.100 -0.125 0.000 1.241 186 Y CB 0.321 38.648 38.460 -0.221 0.000 1.105 186 Y HN 0.063 nan 8.280 nan 0.000 0.503 187 F N 6.109 126.047 119.950 -0.020 0.000 3.050 187 F HA 0.482 5.007 4.527 -0.004 0.000 0.382 187 F C -3.004 172.743 175.800 -0.088 0.000 1.246 187 F CA -3.683 54.243 58.000 -0.123 0.000 1.217 187 F CB -1.025 37.807 39.000 -0.280 0.000 1.795 187 F HN 0.186 nan 8.300 nan 0.000 0.622 188 P HA 0.290 nan 4.420 nan 0.000 0.272 188 P C 0.182 177.510 177.300 0.048 0.000 1.230 188 P CA -0.212 62.940 63.100 0.086 0.000 0.788 188 P CB 1.710 33.441 31.700 0.050 0.000 0.949 189 V N -1.137 118.796 119.914 0.032 0.000 3.237 189 V HA 0.444 4.561 4.120 -0.004 0.000 0.305 189 V C 0.623 176.713 176.094 -0.007 0.000 1.096 189 V CA -0.850 61.450 62.300 0.000 0.000 1.130 189 V CB -0.832 30.985 31.823 -0.010 0.000 1.048 189 V HN 0.782 nan 8.190 nan 0.000 0.484 190 A N 2.716 125.516 122.820 -0.034 0.000 2.520 190 A HA 0.461 4.779 4.320 -0.004 0.000 0.235 190 A C -0.777 176.729 177.584 -0.130 0.000 1.065 190 A CA -0.360 51.632 52.037 -0.074 0.000 0.764 190 A CB -0.675 18.278 19.000 -0.078 0.000 1.002 190 A HN 0.939 nan 8.150 nan 0.000 0.502 191 P HA -0.009 nan 4.420 nan 0.000 0.241 191 P C 0.950 178.169 177.300 -0.135 0.000 1.191 191 P CA 0.301 63.219 63.100 -0.303 0.000 0.771 191 P CB 0.145 31.481 31.700 -0.607 0.000 0.929 192 N N 0.696 119.411 118.700 0.024 0.000 2.104 192 N HA -0.134 4.604 4.740 -0.004 0.000 0.190 192 N C 0.324 175.858 175.510 0.039 0.000 1.024 192 N CA 1.074 54.212 53.050 0.147 0.000 0.853 192 N CB -0.824 37.769 38.487 0.176 0.000 1.008 192 N HN 0.009 nan 8.380 nan 0.000 0.424 193 D N 0.937 121.342 120.400 0.009 0.000 2.344 193 D HA 0.041 4.679 4.640 -0.004 0.000 0.253 193 D C 0.131 176.441 176.300 0.018 0.000 1.255 193 D CA 0.234 54.265 54.000 0.052 0.000 0.894 193 D CB 0.355 41.196 40.800 0.068 0.000 1.067 193 D HN 0.288 nan 8.370 nan 0.000 0.492 194 Q N 2.767 122.539 119.800 -0.048 0.000 2.360 194 Q HA -0.010 4.328 4.340 -0.004 0.000 0.202 194 Q C -0.004 175.683 176.000 -0.521 0.000 0.915 194 Q CA 0.256 55.844 55.803 -0.359 0.000 0.943 194 Q CB 0.495 28.905 28.738 -0.547 0.000 1.064 194 Q HN 0.633 nan 8.270 nan 0.000 0.511 195 Y N -1.685 118.664 120.300 0.082 0.000 2.682 195 Y HA 0.112 4.660 4.550 -0.004 0.000 0.251 195 Y C 1.593 177.511 175.900 0.030 0.000 1.172 195 Y CA -0.335 57.794 58.100 0.048 0.000 1.186 195 Y CB 0.458 38.934 38.460 0.027 0.000 1.216 195 Y HN -0.142 nan 8.280 nan 0.000 0.540 196 V N 0.106 120.085 119.914 0.108 0.000 2.233 196 V HA -0.320 3.798 4.120 -0.004 0.000 0.247 196 V C 1.787 177.911 176.094 0.050 0.000 1.050 196 V CA 2.412 64.751 62.300 0.064 0.000 1.010 196 V CB -0.238 31.597 31.823 0.021 0.000 0.637 196 V HN 0.340 nan 8.190 nan 0.000 0.444 197 D N -0.398 120.021 120.400 0.031 0.000 2.123 197 D HA -0.147 4.491 4.640 -0.004 0.000 0.196 197 D C 1.881 178.208 176.300 0.045 0.000 0.992 197 D CA 1.169 55.184 54.000 0.025 0.000 0.833 197 D CB -0.301 40.504 40.800 0.008 0.000 0.954 197 D HN 0.339 nan 8.370 nan 0.000 0.455 198 L N 0.842 122.110 121.223 0.075 0.000 2.072 198 L HA -0.035 4.303 4.340 -0.004 0.000 0.205 198 L C 2.079 178.998 176.870 0.082 0.000 1.079 198 L CA 1.539 56.432 54.840 0.089 0.000 0.752 198 L CB -0.243 41.900 42.059 0.140 0.000 0.906 198 L HN -0.141 nan 8.230 nan 0.000 0.436 199 R N -0.362 120.194 120.500 0.093 0.000 2.096 199 R HA -0.156 4.181 4.340 -0.004 0.000 0.235 199 R C 1.843 178.173 176.300 0.051 0.000 1.127 199 R CA 1.405 57.549 56.100 0.074 0.000 0.968 199 R CB -0.539 29.800 30.300 0.064 0.000 0.861 199 R HN 0.429 nan 8.270 nan 0.000 0.440 200 D N 0.621 121.046 120.400 0.042 0.000 2.149 200 D HA -0.137 4.501 4.640 -0.004 0.000 0.198 200 D C 1.649 177.962 176.300 0.021 0.000 0.990 200 D CA 1.300 55.316 54.000 0.027 0.000 0.839 200 D CB 0.017 40.829 40.800 0.019 0.000 0.948 200 D HN 0.201 nan 8.370 nan 0.000 0.460 201 K N -0.347 120.069 120.400 0.026 0.000 2.103 201 K HA 0.016 4.334 4.320 -0.004 0.000 0.204 201 K C 2.227 178.835 176.600 0.012 0.000 1.052 201 K CA 0.652 56.952 56.287 0.022 0.000 0.945 201 K CB -0.021 32.500 32.500 0.035 0.000 0.722 201 K HN 0.140 nan 8.250 nan 0.000 0.443 202 M N 0.620 120.228 119.600 0.014 0.000 2.132 202 M HA -0.152 4.325 4.480 -0.004 0.000 0.263 202 M C 2.070 178.349 176.300 -0.035 0.000 1.065 202 M CA 1.519 56.808 55.300 -0.018 0.000 1.122 202 M CB -0.281 32.311 32.600 -0.014 0.000 1.365 202 M HN 0.085 nan 8.290 nan 0.000 0.411 203 L N -0.712 120.511 121.223 0.000 0.000 2.017 203 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 203 L C 2.545 179.412 176.870 -0.005 0.000 1.073 203 L CA 1.439 56.284 54.840 0.009 0.000 0.745 203 L CB -1.120 40.959 42.059 0.032 0.000 0.894 203 L HN 0.308 nan 8.230 nan 0.000 0.432 204 T N -0.451 114.100 114.554 -0.005 0.000 2.652 204 T HA -0.179 4.169 4.350 -0.004 0.000 0.267 204 T C 1.734 176.415 174.700 -0.031 0.000 1.039 204 T CA 1.642 63.736 62.100 -0.011 0.000 1.153 204 T CB -0.312 68.550 68.868 -0.010 0.000 0.863 204 T HN 0.271 nan 8.240 nan 0.000 0.428 205 N N 1.050 119.716 118.700 -0.056 0.000 2.205 205 N HA 0.015 4.753 4.740 -0.004 0.000 0.186 205 N C 1.820 177.274 175.510 -0.093 0.000 1.015 205 N CA 0.784 53.772 53.050 -0.103 0.000 0.862 205 N CB -0.488 37.922 38.487 -0.128 0.000 0.986 205 N HN 0.360 nan 8.380 nan 0.000 0.429 206 L N 0.297 121.454 121.223 -0.111 0.000 2.072 206 L HA -0.032 4.306 4.340 -0.004 0.000 0.205 206 L C 2.112 179.026 176.870 0.073 0.000 1.079 206 L CA 0.705 55.445 54.840 -0.166 0.000 0.752 206 L CB -0.298 41.535 42.059 -0.376 0.000 0.906 206 L HN 0.080 nan 8.230 nan 0.000 0.436 207 I N 0.189 120.791 120.570 0.052 0.000 2.163 207 I HA -0.302 3.866 4.170 -0.004 0.000 0.243 207 I C 1.843 177.999 176.117 0.065 0.000 1.085 207 I CA 1.185 62.534 61.300 0.081 0.000 1.347 207 I CB -0.397 37.631 38.000 0.047 0.000 1.044 207 I HN 0.353 nan 8.210 nan 0.000 0.408 208 N N 0.197 118.914 118.700 0.027 0.000 2.550 208 N HA -0.062 4.676 4.740 -0.004 0.000 0.186 208 N C 1.209 176.731 175.510 0.021 0.000 1.110 208 N CA 0.683 53.736 53.050 0.006 0.000 0.912 208 N CB -0.003 38.466 38.487 -0.030 0.000 0.968 208 N HN 0.166 nan 8.380 nan 0.000 0.448 209 S N -0.785 114.965 115.700 0.082 0.000 2.582 209 S HA 0.310 4.778 4.470 -0.004 0.000 0.234 209 S C 1.184 175.859 174.600 0.125 0.000 0.961 209 S CA 0.124 58.399 58.200 0.125 0.000 0.953 209 S CB 0.331 63.661 63.200 0.216 0.000 0.800 209 S HN 0.510 nan 8.310 nan 0.000 0.471 210 G N 1.213 110.063 108.800 0.083 0.000 2.148 210 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.254 210 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.254 210 G C -0.050 174.823 174.900 -0.044 0.000 0.981 210 G CA -0.356 44.739 45.100 -0.010 0.000 0.670 210 G HN 0.452 nan 8.290 nan 0.000 0.528 211 F N -0.047 119.872 119.950 -0.051 0.000 2.443 211 F HA 0.588 5.113 4.527 -0.004 0.000 0.353 211 F C 1.053 176.853 175.800 -0.001 0.000 1.101 211 F CA -0.653 57.319 58.000 -0.047 0.000 1.226 211 F CB 0.776 39.734 39.000 -0.071 0.000 1.140 211 F HN -0.050 nan 8.300 nan 0.000 0.557 212 I N 4.973 125.644 120.570 0.169 0.000 2.301 212 I HA 0.118 4.285 4.170 -0.004 0.000 0.292 212 I C -0.480 175.760 176.117 0.205 0.000 1.046 212 I CA 0.043 61.419 61.300 0.127 0.000 1.282 212 I CB 0.151 38.169 38.000 0.030 0.000 1.409 212 I HN 0.211 nan 8.210 nan 0.000 0.484 213 L N 6.942 128.273 121.223 0.179 0.000 2.357 213 L HA 0.364 4.702 4.340 -0.004 0.000 0.273 213 L C 1.136 178.087 176.870 0.136 0.000 1.080 213 L CA 0.265 55.220 54.840 0.193 0.000 0.803 213 L CB 1.331 43.482 42.059 0.153 0.000 1.174 213 L HN 0.696 nan 8.230 nan 0.000 0.443 214 E N 1.636 121.920 120.200 0.140 0.000 2.192 214 E HA 0.085 4.433 4.350 -0.004 0.000 0.196 214 E C -0.382 176.272 176.600 0.090 0.000 0.922 214 E CA 0.215 56.674 56.400 0.098 0.000 0.924 214 E CB 0.915 30.667 29.700 0.086 0.000 0.911 214 E HN 0.594 nan 8.360 nan 0.000 0.478 215 K N -0.780 119.688 120.400 0.112 0.000 2.615 215 K HA 0.612 4.930 4.320 -0.004 0.000 0.291 215 K C -1.007 175.672 176.600 0.132 0.000 1.017 215 K CA -1.017 55.336 56.287 0.110 0.000 0.882 215 K CB 1.672 34.240 32.500 0.112 0.000 1.522 215 K HN 0.072 nan 8.250 nan 0.000 0.412 216 G N 0.750 109.615 108.800 0.109 0.000 2.682 216 G HA2 0.713 4.670 3.960 -0.004 0.000 0.300 216 G HA3 0.713 4.670 3.960 -0.004 0.000 0.300 216 G C -1.801 173.145 174.900 0.077 0.000 1.391 216 G CA -0.585 44.556 45.100 0.067 0.000 0.990 216 G HN 1.021 nan 8.290 nan 0.000 0.501 217 H N -0.974 118.085 119.070 -0.019 0.000 3.037 217 H HA 0.527 5.081 4.556 -0.004 0.000 0.336 217 H C -1.241 174.085 175.328 -0.005 0.000 1.323 217 H CA -1.039 54.985 56.048 -0.041 0.000 1.159 217 H CB 1.022 30.735 29.762 -0.082 0.000 1.882 217 H HN 0.501 nan 8.280 nan 0.000 0.535 218 H N 1.358 120.493 119.070 0.107 0.000 2.732 218 H HA 0.185 4.738 4.556 -0.004 0.000 0.351 218 H C -0.274 175.182 175.328 0.214 0.000 1.090 218 H CA 0.385 56.470 56.048 0.062 0.000 1.431 218 H CB 0.930 30.766 29.762 0.123 0.000 1.447 218 H HN 0.680 nan 8.280 nan 0.000 0.582 219 E N 2.616 122.926 120.200 0.184 0.000 2.284 219 E HA 0.081 4.429 4.350 -0.004 0.000 0.255 219 E C 1.500 178.317 176.600 0.362 0.000 1.052 219 E CA -0.755 55.828 56.400 0.306 0.000 0.904 219 E CB 1.766 31.468 29.700 0.002 0.000 1.217 219 E HN 0.412 nan 8.360 nan 0.000 0.438 220 V N 0.597 120.679 119.914 0.281 0.000 2.324 220 V HA -0.200 3.918 4.120 -0.004 0.000 0.250 220 V C 1.324 177.551 176.094 0.222 0.000 1.060 220 V CA 1.998 64.427 62.300 0.214 0.000 1.042 220 V CB -0.795 31.097 31.823 0.115 0.000 0.650 220 V HN 0.674 nan 8.190 nan 0.000 0.450 221 G N 0.011 108.932 108.800 0.202 0.000 2.380 221 G HA2 0.259 4.217 3.960 -0.004 0.000 0.242 221 G HA3 0.259 4.217 3.960 -0.004 0.000 0.242 221 G C 0.158 175.314 174.900 0.427 0.000 1.298 221 G CA 0.442 45.750 45.100 0.346 0.000 0.878 221 G HN 0.361 nan 8.290 nan 0.000 0.542 222 S N 0.651 116.636 115.700 0.475 0.000 2.584 222 S HA 0.457 4.925 4.470 -0.004 0.000 0.270 222 S C 1.468 176.401 174.600 0.555 0.000 1.346 222 S CA 0.945 59.383 58.200 0.397 0.000 1.018 222 S CB 0.337 63.646 63.200 0.182 0.000 0.899 222 S HN 2.281 nan 8.310 nan 0.000 0.542 223 G N 1.363 110.402 108.800 0.398 0.000 2.225 223 G HA2 0.114 4.072 3.960 -0.004 0.000 0.264 223 G HA3 0.114 4.072 3.960 -0.004 0.000 0.264 223 G C 1.028 176.193 174.900 0.442 0.000 1.060 223 G CA 0.471 45.865 45.100 0.489 0.000 0.833 223 G HN 2.160 nan 8.290 nan 0.000 0.498 224 G N -1.534 107.388 108.800 0.204 0.000 2.164 224 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.212 224 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.212 224 G C 0.177 174.595 174.900 -0.804 0.000 1.031 224 G CA 0.918 45.705 45.100 -0.521 0.000 0.730 224 G HN 1.301 nan 8.290 nan 0.000 0.501 225 Q N -0.138 119.199 119.800 -0.772 0.000 2.364 225 Q HA 0.587 4.925 4.340 -0.004 0.000 0.267 225 Q C 0.360 175.720 176.000 -1.066 0.000 0.999 225 Q CA 0.749 55.867 55.803 -1.142 0.000 0.886 225 Q CB 0.742 28.851 28.738 -1.049 0.000 1.243 225 Q HN 1.207 nan 8.270 nan 0.000 0.415 226 A N 3.541 125.663 122.820 -1.164 0.000 2.566 226 A HA 0.670 4.988 4.320 -0.004 0.000 0.292 226 A C -1.585 175.365 177.584 -1.056 0.000 1.112 226 A CA -0.608 50.761 52.037 -1.115 0.000 0.707 226 A CB 2.112 20.349 19.000 -1.271 0.000 1.302 226 A HN 0.772 nan 8.150 nan 0.000 0.409 227 E N 0.452 120.213 120.200 -0.732 0.000 2.321 227 E HA 0.592 4.940 4.350 -0.004 0.000 0.281 227 E C -2.097 174.377 176.600 -0.211 0.000 0.910 227 E CA -0.400 55.752 56.400 -0.413 0.000 0.770 227 E CB 1.541 30.983 29.700 -0.431 0.000 1.225 227 E HN 0.571 nan 8.360 nan 0.000 0.417 228 I N 3.618 124.299 120.570 0.185 0.000 2.447 228 I HA 0.331 4.499 4.170 -0.004 0.000 0.287 228 I C -0.888 175.387 176.117 0.263 0.000 1.023 228 I CA -0.743 60.718 61.300 0.268 0.000 1.083 228 I CB 1.908 40.159 38.000 0.418 0.000 1.245 228 I HN 0.452 nan 8.210 nan 0.000 0.434 229 N N 6.125 124.926 118.700 0.169 0.000 2.421 229 N HA 0.556 5.294 4.740 -0.004 0.000 0.285 229 N C -1.392 174.208 175.510 0.149 0.000 1.027 229 N CA -0.581 52.503 53.050 0.057 0.000 0.918 229 N CB 1.300 39.817 38.487 0.051 0.000 1.152 229 N HN 0.428 nan 8.380 nan 0.000 0.485 230 Y N -1.101 119.266 120.300 0.111 0.000 2.602 230 Y HA 0.427 4.975 4.550 -0.003 0.000 0.342 230 Y C -0.060 175.916 175.900 0.126 0.000 1.029 230 Y CA -1.481 56.714 58.100 0.158 0.000 1.080 230 Y CB 0.737 39.386 38.460 0.314 0.000 1.284 230 Y HN 0.362 nan 8.280 nan 0.000 0.485 231 Q N 2.305 122.252 119.800 0.244 0.000 2.330 231 Q HA 0.188 4.526 4.340 -0.004 0.000 0.279 231 Q C -0.541 175.499 176.000 0.067 0.000 1.024 231 Q CA -0.438 55.406 55.803 0.068 0.000 0.900 231 Q CB 0.318 29.003 28.738 -0.088 0.000 1.221 231 Q HN 0.652 nan 8.270 nan 0.000 0.396 232 F N 2.108 122.044 119.950 -0.024 0.000 2.586 232 F HA 0.303 4.828 4.527 -0.004 0.000 0.344 232 F C 0.063 175.893 175.800 0.051 0.000 1.188 232 F CA -0.556 57.446 58.000 0.003 0.000 1.359 232 F CB 0.379 39.344 39.000 -0.059 0.000 1.129 232 F HN 0.446 nan 8.300 nan 0.000 0.609 233 N N -0.661 118.216 118.700 0.295 0.000 2.853 233 N HA 0.300 5.038 4.740 -0.004 0.000 0.258 233 N C -1.495 174.340 175.510 0.541 0.000 1.444 233 N CA -0.340 52.897 53.050 0.311 0.000 0.837 233 N CB 2.185 40.797 38.487 0.208 0.000 1.489 233 N HN 0.846 nan 8.380 nan 0.000 0.529 234 S N 0.094 116.046 115.700 0.420 0.000 2.584 234 S HA 0.155 4.623 4.470 -0.004 0.000 0.270 234 S C 1.872 176.605 174.600 0.221 0.000 1.346 234 S CA -0.515 57.796 58.200 0.183 0.000 1.018 234 S CB 0.610 63.810 63.200 0.000 0.000 0.899 234 S HN 0.605 nan 8.310 nan 0.000 0.542 235 L N 1.036 122.385 121.223 0.209 0.000 1.987 235 L HA -0.230 4.108 4.340 -0.004 0.000 0.230 235 L C 2.512 179.459 176.870 0.128 0.000 1.089 235 L CA 2.297 57.215 54.840 0.131 0.000 0.802 235 L CB -0.561 41.564 42.059 0.110 0.000 0.905 235 L HN 0.833 nan 8.230 nan 0.000 0.441 236 L N -0.859 120.410 121.223 0.075 0.000 2.012 236 L HA -0.280 4.058 4.340 -0.004 0.000 0.210 236 L C 2.573 179.533 176.870 0.149 0.000 1.073 236 L CA 1.909 56.811 54.840 0.105 0.000 0.748 236 L CB -0.984 41.093 42.059 0.030 0.000 0.891 236 L HN 0.365 nan 8.230 nan 0.000 0.431 237 H N -0.132 119.019 119.070 0.136 0.000 2.387 237 H HA -0.046 4.508 4.556 -0.004 0.000 0.299 237 H C 2.195 177.591 175.328 0.112 0.000 1.099 237 H CA 1.334 57.439 56.048 0.095 0.000 1.315 237 H CB -0.677 29.127 29.762 0.070 0.000 1.380 237 H HN 0.547 nan 8.280 nan 0.000 0.513 238 A N 0.878 123.882 122.820 0.308 0.000 1.898 238 A HA -0.043 4.274 4.320 -0.004 0.000 0.216 238 A C 2.683 180.492 177.584 0.375 0.000 1.181 238 A CA 1.716 53.961 52.037 0.346 0.000 0.620 238 A CB -0.755 18.439 19.000 0.324 0.000 0.819 238 A HN 0.434 nan 8.150 nan 0.000 0.442 239 A N -0.264 122.698 122.820 0.237 0.000 1.930 239 A HA -0.129 4.188 4.320 -0.004 0.000 0.217 239 A C 1.789 179.162 177.584 -0.353 0.000 1.175 239 A CA 1.687 53.566 52.037 -0.262 0.000 0.627 239 A CB -0.474 18.127 19.000 -0.666 0.000 0.815 239 A HN 0.444 nan 8.150 nan 0.000 0.443 240 D N 0.313 120.690 120.400 -0.038 0.000 2.117 240 D HA -0.128 4.509 4.640 -0.004 0.000 0.197 240 D C 1.256 177.579 176.300 0.038 0.000 0.987 240 D CA 1.366 55.405 54.000 0.065 0.000 0.829 240 D CB -0.348 40.539 40.800 0.146 0.000 0.961 240 D HN 0.344 nan 8.370 nan 0.000 0.460 241 D N 0.091 120.522 120.400 0.052 0.000 2.123 241 D HA -0.154 4.484 4.640 -0.004 0.000 0.196 241 D C 1.964 178.400 176.300 0.227 0.000 0.992 241 D CA 0.642 54.665 54.000 0.039 0.000 0.833 241 D CB -0.257 40.566 40.800 0.038 0.000 0.954 241 D HN 0.126 nan 8.370 nan 0.000 0.455 242 M N 0.726 120.449 119.600 0.204 0.000 2.086 242 M HA -0.160 4.318 4.480 -0.004 0.000 0.261 242 M C 1.752 178.117 176.300 0.109 0.000 1.067 242 M CA 1.530 56.944 55.300 0.190 0.000 1.116 242 M CB -0.345 32.289 32.600 0.057 0.000 1.348 242 M HN -0.160 nan 8.290 nan 0.000 0.407 243 Q N -0.344 119.454 119.800 -0.003 0.000 2.124 243 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 243 Q C 2.206 178.248 176.000 0.070 0.000 0.977 243 Q CA 1.429 57.224 55.803 -0.014 0.000 0.850 243 Q CB -0.985 27.736 28.738 -0.027 0.000 0.901 243 Q HN 0.506 nan 8.270 nan 0.000 0.429 244 L N -0.025 121.286 121.223 0.147 0.000 2.056 244 L HA -0.168 4.170 4.340 -0.004 0.000 0.207 244 L C 2.299 179.327 176.870 0.263 0.000 1.078 244 L CA 1.626 56.610 54.840 0.240 0.000 0.749 244 L CB -0.958 41.277 42.059 0.293 0.000 0.901 244 L HN 0.178 nan 8.230 nan 0.000 0.433 245 Y N 0.570 120.935 120.300 0.109 0.000 2.081 245 Y HA -0.339 4.209 4.550 -0.004 0.000 0.280 245 Y C 2.462 178.298 175.900 -0.107 0.000 1.163 245 Y CA 2.405 60.423 58.100 -0.136 0.000 1.135 245 Y CB -0.205 38.211 38.460 -0.072 0.000 0.970 245 Y HN 0.164 nan 8.280 nan 0.000 0.498 246 K N -1.032 119.335 120.400 -0.055 0.000 2.063 246 K HA -0.265 4.053 4.320 -0.004 0.000 0.208 246 K C 2.028 178.522 176.600 -0.177 0.000 1.048 246 K CA 1.848 57.939 56.287 -0.326 0.000 0.928 246 K CB -0.719 31.479 32.500 -0.503 0.000 0.713 246 K HN 0.459 nan 8.250 nan 0.000 0.442 247 Y N 1.643 121.841 120.300 -0.171 0.000 2.165 247 Y HA -0.220 4.328 4.550 -0.003 0.000 0.286 247 Y C 1.818 177.657 175.900 -0.101 0.000 1.155 247 Y CA 1.409 59.428 58.100 -0.135 0.000 1.164 247 Y CB -0.145 38.267 38.460 -0.079 0.000 0.978 247 Y HN -0.037 nan 8.280 nan 0.000 0.513 248 I N -0.622 119.889 120.570 -0.098 0.000 2.286 248 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 248 I C 2.088 178.087 176.117 -0.196 0.000 1.104 248 I CA 0.625 61.900 61.300 -0.042 0.000 1.397 248 I CB -0.325 37.656 38.000 -0.030 0.000 1.072 248 I HN 0.214 nan 8.210 nan 0.000 0.417 249 I N 1.095 121.431 120.570 -0.390 0.000 2.179 249 I HA -0.282 3.886 4.170 -0.004 0.000 0.242 249 I C 2.422 178.314 176.117 -0.375 0.000 1.088 249 I CA 1.760 62.763 61.300 -0.495 0.000 1.357 249 I CB -1.200 36.276 38.000 -0.874 0.000 1.051 249 I HN 0.261 nan 8.210 nan 0.000 0.409 250 K N 0.560 120.775 120.400 -0.310 0.000 2.057 250 K HA -0.130 4.188 4.320 -0.004 0.000 0.207 250 K C 1.773 178.200 176.600 -0.289 0.000 1.049 250 K CA 1.252 57.403 56.287 -0.228 0.000 0.931 250 K CB -0.124 32.272 32.500 -0.174 0.000 0.714 250 K HN 0.403 nan 8.250 nan 0.000 0.440 251 N N -0.044 118.302 118.700 -0.590 0.000 2.416 251 N HA -0.037 4.701 4.740 -0.004 0.000 0.177 251 N C 1.496 176.602 175.510 -0.673 0.000 1.036 251 N CA 0.920 53.448 53.050 -0.870 0.000 0.901 251 N CB 0.176 37.584 38.487 -1.798 0.000 0.976 251 N HN 0.145 nan 8.380 nan 0.000 0.444 252 T N 1.284 115.635 114.554 -0.337 0.000 2.777 252 T HA -0.042 4.305 4.350 -0.004 0.000 0.266 252 T C 2.126 176.819 174.700 -0.012 0.000 1.040 252 T CA 1.210 63.321 62.100 0.018 0.000 1.141 252 T CB -0.149 68.770 68.868 0.085 0.000 0.868 252 T HN 0.270 nan 8.240 nan 0.000 0.444 253 A N 1.315 124.106 122.820 -0.048 0.000 1.877 253 A HA -0.113 4.204 4.320 -0.004 0.000 0.216 253 A C 2.174 179.781 177.584 0.039 0.000 1.186 253 A CA 1.221 53.261 52.037 0.005 0.000 0.620 253 A CB -1.108 17.890 19.000 -0.002 0.000 0.822 253 A HN 0.699 nan 8.150 nan 0.000 0.443 254 W N 0.700 121.908 121.300 -0.154 0.000 2.358 254 W HA -0.177 4.481 4.660 -0.003 0.000 0.303 254 W C 2.046 178.504 176.519 -0.101 0.000 1.208 254 W CA 1.977 59.244 57.345 -0.130 0.000 1.274 254 W CB -0.288 29.057 29.460 -0.192 0.000 1.138 254 W HN 0.508 nan 8.180 nan 0.000 0.515 255 Q N -0.646 119.203 119.800 0.083 0.000 2.364 255 Q HA -0.113 4.225 4.340 -0.004 0.000 0.207 255 Q C 0.890 176.891 176.000 0.002 0.000 0.970 255 Q CA 0.794 56.628 55.803 0.051 0.000 0.888 255 Q CB -0.196 28.597 28.738 0.092 0.000 0.951 255 Q HN 0.275 nan 8.270 nan 0.000 0.469 256 N N -0.812 117.881 118.700 -0.012 0.000 2.321 256 N HA 0.099 4.836 4.740 -0.004 0.000 0.242 256 N C 0.286 175.768 175.510 -0.047 0.000 1.141 256 N CA 0.619 53.661 53.050 -0.013 0.000 0.864 256 N CB 1.570 40.071 38.487 0.022 0.000 1.100 256 N HN 0.291 nan 8.380 nan 0.000 0.510 257 G N 0.838 109.561 108.800 -0.129 0.000 2.159 257 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.256 257 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.256 257 G C 0.280 175.088 174.900 -0.152 0.000 0.977 257 G CA 0.328 45.327 45.100 -0.169 0.000 0.652 257 G HN 0.169 nan 8.290 nan 0.000 0.531 258 K N -0.495 119.838 120.400 -0.112 0.000 2.354 258 K HA 0.856 5.174 4.320 -0.004 0.000 0.238 258 K C -0.286 176.303 176.600 -0.017 0.000 1.068 258 K CA -0.115 56.160 56.287 -0.019 0.000 0.925 258 K CB 1.328 33.868 32.500 0.068 0.000 1.286 258 K HN 0.282 nan 8.250 nan 0.000 0.500 259 T N -0.306 114.314 114.554 0.111 0.000 3.071 259 T HA 0.432 4.780 4.350 -0.004 0.000 0.311 259 T C -1.464 173.357 174.700 0.202 0.000 1.042 259 T CA -0.565 61.672 62.100 0.228 0.000 1.028 259 T CB 0.867 69.898 68.868 0.271 0.000 1.068 259 T HN 0.111 nan 8.240 nan 0.000 0.451 260 V N 4.059 124.063 119.914 0.150 0.000 2.547 260 V HA 0.782 4.900 4.120 -0.004 0.000 0.299 260 V C 0.476 176.620 176.094 0.082 0.000 1.040 260 V CA -0.552 61.767 62.300 0.032 0.000 0.913 260 V CB 1.958 33.706 31.823 -0.126 0.000 0.992 260 V HN 0.991 nan 8.190 nan 0.000 0.449 261 T N 3.198 117.771 114.554 0.032 0.000 2.876 261 T HA 0.551 4.898 4.350 -0.004 0.000 0.289 261 T C -0.252 174.449 174.700 0.002 0.000 1.014 261 T CA -0.243 61.925 62.100 0.114 0.000 0.986 261 T CB 0.766 69.764 68.868 0.217 0.000 1.021 261 T HN 0.382 nan 8.240 nan 0.000 0.458 262 F N 3.555 123.581 119.950 0.128 0.000 2.641 262 F HA 0.347 4.872 4.527 -0.004 0.000 0.302 262 F C 1.263 177.139 175.800 0.127 0.000 1.098 262 F CA -0.674 57.414 58.000 0.147 0.000 1.318 262 F CB 0.146 39.215 39.000 0.114 0.000 1.035 262 F HN 0.508 nan 8.300 nan 0.000 0.551 263 M N -0.153 119.584 119.600 0.228 0.000 2.245 263 M HA 0.231 4.709 4.480 -0.004 0.000 0.344 263 M C -1.993 174.388 176.300 0.135 0.000 1.170 263 M CA -1.349 54.040 55.300 0.148 0.000 1.135 263 M CB 0.302 32.948 32.600 0.076 0.000 1.574 263 M HN -0.229 nan 8.290 nan 0.000 0.452 264 P HA -0.070 nan 4.420 nan 0.000 0.217 264 P C -0.218 177.124 177.300 0.070 0.000 1.150 264 P CA 1.609 64.756 63.100 0.079 0.000 0.832 264 P CB 0.147 31.864 31.700 0.028 0.000 0.787 265 K N -1.158 119.263 120.400 0.034 0.000 2.895 265 K HA 0.228 4.545 4.320 -0.004 0.000 0.191 265 K C -2.286 174.294 176.600 -0.033 0.000 1.117 265 K CA -1.600 54.691 56.287 0.007 0.000 0.988 265 K CB 0.500 32.992 32.500 -0.013 0.000 1.181 265 K HN -0.120 nan 8.250 nan 0.000 0.598 266 P HA 0.014 nan 4.420 nan 0.000 0.230 266 P C -0.311 176.946 177.300 -0.072 0.000 1.168 266 P CA 0.394 63.456 63.100 -0.064 0.000 0.793 266 P CB 0.571 32.300 31.700 0.048 0.000 0.851 267 L N -0.227 120.950 121.223 -0.076 0.000 2.322 267 L HA 0.426 4.764 4.340 -0.004 0.000 0.281 267 L C -0.266 176.619 176.870 0.025 0.000 1.014 267 L CA -1.275 53.549 54.840 -0.027 0.000 0.815 267 L CB 1.485 43.538 42.059 -0.010 0.000 1.247 267 L HN -0.160 nan 8.230 nan 0.000 0.421 268 F N 2.221 122.109 119.950 -0.102 0.000 2.411 268 F HA 0.571 5.095 4.527 -0.004 0.000 0.350 268 F C 0.993 176.702 175.800 -0.152 0.000 1.114 268 F CA 0.037 57.963 58.000 -0.123 0.000 1.135 268 F CB 1.164 40.121 39.000 -0.071 0.000 1.120 268 F HN 0.696 nan 8.300 nan 0.000 0.495 269 G N 3.390 111.738 108.800 -0.754 0.000 2.176 269 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.253 269 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.253 269 G C -0.388 174.356 174.900 -0.259 0.000 0.979 269 G CA 0.188 44.924 45.100 -0.606 0.000 0.641 269 G HN 0.787 nan 8.290 nan 0.000 0.530 270 D N -0.591 119.644 120.400 -0.275 0.000 2.559 270 D HA 0.457 5.095 4.640 -0.004 0.000 0.250 270 D C -0.054 176.167 176.300 -0.133 0.000 1.135 270 D CA -0.769 53.231 54.000 -0.000 0.000 0.955 270 D CB 0.849 41.792 40.800 0.238 0.000 1.442 270 D HN -0.047 nan 8.370 nan 0.000 0.471 271 N N -0.476 118.314 118.700 0.149 0.000 2.412 271 N HA 0.323 5.061 4.740 -0.004 0.000 0.254 271 N C 0.337 175.933 175.510 0.143 0.000 1.232 271 N CA 0.415 53.554 53.050 0.149 0.000 0.880 271 N CB 0.675 39.288 38.487 0.210 0.000 1.076 271 N HN 0.372 nan 8.380 nan 0.000 0.458 272 G N -0.078 108.768 108.800 0.077 0.000 2.563 272 G HA2 0.329 4.287 3.960 -0.004 0.000 0.283 272 G HA3 0.329 4.287 3.960 -0.004 0.000 0.283 272 G C -0.715 174.276 174.900 0.152 0.000 1.309 272 G CA -0.460 44.712 45.100 0.121 0.000 1.022 272 G HN 0.456 nan 8.290 nan 0.000 0.501 273 S N -0.700 115.088 115.700 0.146 0.000 2.474 273 S HA 0.623 5.090 4.470 -0.004 0.000 0.321 273 S C 0.516 175.167 174.600 0.084 0.000 1.080 273 S CA -0.366 57.889 58.200 0.093 0.000 1.106 273 S CB 1.281 64.554 63.200 0.122 0.000 0.984 273 S HN 0.925 nan 8.310 nan 0.000 0.464 274 G N 1.458 110.274 108.800 0.028 0.000 2.521 274 G HA2 0.629 4.587 3.960 -0.004 0.000 0.323 274 G HA3 0.629 4.587 3.960 -0.004 0.000 0.323 274 G C -0.593 174.296 174.900 -0.019 0.000 1.211 274 G CA -0.701 44.408 45.100 0.015 0.000 0.979 274 G HN 0.626 nan 8.290 nan 0.000 0.490 275 M N 1.706 121.336 119.600 0.050 0.000 2.693 275 M HA 0.261 4.739 4.480 -0.004 0.000 0.224 275 M C -0.618 175.792 176.300 0.183 0.000 1.149 275 M CA -0.481 54.881 55.300 0.104 0.000 0.622 275 M CB -0.196 32.514 32.600 0.183 0.000 1.443 275 M HN 0.707 nan 8.290 nan 0.000 0.431 276 H N 0.193 119.349 119.070 0.144 0.000 3.001 276 H HA 0.042 4.596 4.556 -0.004 0.000 0.334 276 H C -0.406 175.049 175.328 0.212 0.000 1.034 276 H CA -0.251 55.879 56.048 0.137 0.000 1.420 276 H CB 0.498 30.344 29.762 0.139 0.000 1.405 276 H HN 0.494 nan 8.280 nan 0.000 0.593 277 C N 4.970 124.474 119.300 0.341 0.000 2.294 277 C HA 0.142 4.600 4.460 -0.004 0.000 0.319 277 C C 0.290 175.394 174.990 0.191 0.000 1.164 277 C CA -0.783 58.423 59.018 0.313 0.000 1.497 277 C CB -0.783 27.203 27.740 0.410 0.000 2.061 277 C HN 0.828 nan 8.230 nan 0.000 0.438 278 H N 2.659 121.762 119.070 0.056 0.000 2.848 278 H HA 0.207 4.760 4.556 -0.004 0.000 0.317 278 H C -0.165 175.048 175.328 -0.191 0.000 1.046 278 H CA 0.617 56.636 56.048 -0.049 0.000 1.470 278 H CB 0.899 30.620 29.762 -0.067 0.000 1.483 278 H HN 0.642 nan 8.280 nan 0.000 0.548 279 Q N 1.870 121.554 119.800 -0.194 0.000 2.323 279 Q HA 0.371 4.709 4.340 -0.004 0.000 0.271 279 Q C -1.072 174.705 176.000 -0.371 0.000 1.048 279 Q CA -0.839 54.700 55.803 -0.439 0.000 0.792 279 Q CB 2.556 30.948 28.738 -0.577 0.000 1.280 279 Q HN 0.745 nan 8.270 nan 0.000 0.441 280 S N 1.763 117.301 115.700 -0.270 0.000 2.541 280 S HA 0.694 5.162 4.470 -0.004 0.000 0.271 280 S C -1.104 173.573 174.600 0.128 0.000 1.133 280 S CA -0.840 57.321 58.200 -0.065 0.000 0.876 280 S CB 1.025 64.319 63.200 0.157 0.000 1.105 280 S HN 0.496 nan 8.310 nan 0.000 0.470 281 L N 1.757 123.045 121.223 0.107 0.000 2.317 281 L HA 0.689 5.027 4.340 -0.004 0.000 0.281 281 L C -1.245 175.803 176.870 0.298 0.000 1.024 281 L CA -0.487 54.477 54.840 0.206 0.000 0.810 281 L CB 1.181 43.293 42.059 0.089 0.000 1.240 281 L HN 0.724 nan 8.230 nan 0.000 0.427 282 W N 2.099 123.426 121.300 0.046 0.000 2.950 282 W HA 0.621 5.279 4.660 -0.003 0.000 0.340 282 W C -0.475 176.073 176.519 0.048 0.000 1.139 282 W CA -0.762 56.635 57.345 0.086 0.000 1.188 282 W CB 1.797 31.380 29.460 0.206 0.000 1.426 282 W HN 0.200 nan 8.180 nan 0.000 0.531 283 K N 1.862 122.408 120.400 0.243 0.000 2.507 283 K HA 0.230 4.547 4.320 -0.004 0.000 0.251 283 K C -0.531 176.162 176.600 0.155 0.000 0.943 283 K CA -0.355 56.024 56.287 0.153 0.000 0.794 283 K CB 1.135 33.682 32.500 0.078 0.000 1.188 283 K HN 0.557 nan 8.250 nan 0.000 0.428 284 D N 3.335 123.820 120.400 0.141 0.000 2.751 284 D HA -0.195 4.443 4.640 -0.004 0.000 0.233 284 D C 0.517 176.919 176.300 0.171 0.000 1.149 284 D CA 1.853 55.928 54.000 0.125 0.000 0.682 284 D CB -0.912 39.937 40.800 0.082 0.000 1.068 284 D HN 1.113 nan 8.370 nan 0.000 0.429 285 G N -1.387 107.575 108.800 0.269 0.000 2.148 285 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.254 285 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.254 285 G C 0.282 175.479 174.900 0.494 0.000 0.981 285 G CA 0.712 46.035 45.100 0.370 0.000 0.670 285 G HN 1.207 nan 8.290 nan 0.000 0.528 286 A N 0.307 123.335 122.820 0.348 0.000 2.386 286 A HA 0.909 5.226 4.320 -0.004 0.000 0.311 286 A C -2.430 174.947 177.584 -0.345 0.000 1.068 286 A CA -1.498 50.559 52.037 0.032 0.000 0.743 286 A CB 2.298 21.295 19.000 -0.005 0.000 1.258 286 A HN 0.145 nan 8.150 nan 0.000 0.429 287 P HA 0.289 nan 4.420 nan 0.000 0.275 287 P C -0.094 176.875 177.300 -0.551 0.000 1.228 287 P CA -0.103 62.198 63.100 -1.332 0.000 0.786 287 P CB 0.972 31.863 31.700 -1.348 0.000 0.927 288 L N 1.431 122.405 121.223 -0.414 0.000 2.693 288 L HA 0.179 4.517 4.340 -0.004 0.000 0.235 288 L C 1.876 178.666 176.870 -0.132 0.000 1.127 288 L CA 0.149 54.879 54.840 -0.184 0.000 0.914 288 L CB -0.287 41.717 42.059 -0.091 0.000 1.193 288 L HN 0.221 nan 8.230 nan 0.000 0.502 289 M N -0.861 118.645 119.600 -0.157 0.000 2.541 289 M HA 0.081 4.559 4.480 -0.004 0.000 0.252 289 M C 0.372 176.654 176.300 -0.030 0.000 1.125 289 M CA 0.599 55.842 55.300 -0.095 0.000 1.091 289 M CB -0.536 32.001 32.600 -0.105 0.000 1.420 289 M HN 0.042 nan 8.290 nan 0.000 0.486 290 Y N 1.390 121.599 120.300 -0.151 0.000 2.334 290 Y HA 0.408 4.956 4.550 -0.004 0.000 0.328 290 Y C -0.806 175.039 175.900 -0.092 0.000 1.130 290 Y CA -0.834 57.196 58.100 -0.117 0.000 1.163 290 Y CB 0.856 39.241 38.460 -0.125 0.000 1.207 290 Y HN 0.029 nan 8.280 nan 0.000 0.471 291 D N 4.573 124.505 120.400 -0.779 0.000 2.548 291 D HA 0.046 4.684 4.640 -0.004 0.000 0.214 291 D C 0.120 175.973 176.300 -0.745 0.000 1.345 291 D CA -0.323 53.334 54.000 -0.572 0.000 0.945 291 D CB 1.028 41.664 40.800 -0.272 0.000 1.499 291 D HN 0.845 nan 8.370 nan 0.000 0.579 292 E N 1.452 121.240 120.200 -0.688 0.000 2.267 292 E HA -0.171 4.177 4.350 -0.004 0.000 0.197 292 E C 1.196 177.662 176.600 -0.222 0.000 0.998 292 E CA 1.661 57.815 56.400 -0.411 0.000 0.830 292 E CB 0.399 30.040 29.700 -0.099 0.000 0.751 292 E HN 0.556 nan 8.360 nan 0.000 0.491 293 T N -2.930 111.513 114.554 -0.185 0.000 3.081 293 T HA 0.166 4.514 4.350 -0.004 0.000 0.255 293 T C 0.882 175.528 174.700 -0.089 0.000 1.113 293 T CA 0.174 62.210 62.100 -0.106 0.000 1.082 293 T CB 0.443 69.266 68.868 -0.075 0.000 0.939 293 T HN 0.103 nan 8.240 nan 0.000 0.506 294 G N 0.295 109.019 108.800 -0.126 0.000 2.507 294 G HA2 0.425 4.383 3.960 -0.004 0.000 0.271 294 G HA3 0.425 4.383 3.960 -0.004 0.000 0.271 294 G C -0.848 174.040 174.900 -0.020 0.000 1.189 294 G CA -0.978 44.084 45.100 -0.062 0.000 0.859 294 G HN 0.448 nan 8.290 nan 0.000 0.542 295 Y N 1.394 121.666 120.300 -0.047 0.000 2.717 295 Y HA 0.217 4.764 4.550 -0.004 0.000 0.330 295 Y C 1.129 177.025 175.900 -0.007 0.000 1.217 295 Y CA 0.798 58.884 58.100 -0.023 0.000 1.506 295 Y CB 0.386 38.846 38.460 -0.000 0.000 1.268 295 Y HN 1.378 nan 8.280 nan 0.000 0.561 296 A N 3.929 126.307 122.820 -0.736 0.000 2.826 296 A HA -0.162 4.156 4.320 -0.004 0.000 0.274 296 A C 1.575 179.030 177.584 -0.215 0.000 1.443 296 A CA 1.424 53.150 52.037 -0.519 0.000 0.833 296 A CB -2.395 16.282 19.000 -0.539 0.000 1.023 296 A HN 2.618 nan 8.150 nan 0.000 0.600 297 G N -2.692 105.985 108.800 -0.205 0.000 2.198 297 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.260 297 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.260 297 G C -0.017 174.706 174.900 -0.294 0.000 1.025 297 G CA 0.632 45.571 45.100 -0.267 0.000 0.769 297 G HN 1.473 nan 8.290 nan 0.000 0.507 298 L N 1.284 122.404 121.223 -0.171 0.000 2.307 298 L HA 0.581 4.919 4.340 -0.004 0.000 0.282 298 L C 1.320 178.103 176.870 -0.146 0.000 1.051 298 L CA -0.341 54.428 54.840 -0.118 0.000 0.804 298 L CB 1.635 43.678 42.059 -0.027 0.000 1.197 298 L HN 0.389 nan 8.230 nan 0.000 0.431 299 S N 0.254 115.869 115.700 -0.142 0.000 2.608 299 S HA 0.103 4.571 4.470 -0.004 0.000 0.261 299 S C 0.599 175.116 174.600 -0.138 0.000 1.314 299 S CA -0.704 57.419 58.200 -0.129 0.000 0.992 299 S CB 0.950 64.090 63.200 -0.099 0.000 0.935 299 S HN 0.606 nan 8.310 nan 0.000 0.564 300 D N 1.158 121.474 120.400 -0.139 0.000 2.117 300 D HA -0.071 4.566 4.640 -0.004 0.000 0.197 300 D C 1.966 178.134 176.300 -0.220 0.000 0.987 300 D CA 1.705 55.560 54.000 -0.242 0.000 0.829 300 D CB -0.981 39.755 40.800 -0.105 0.000 0.961 300 D HN 0.677 nan 8.370 nan 0.000 0.460 301 T N 0.925 115.459 114.554 -0.033 0.000 2.684 301 T HA -0.146 4.201 4.350 -0.004 0.000 0.267 301 T C 2.027 176.753 174.700 0.044 0.000 1.036 301 T CA 1.690 63.827 62.100 0.060 0.000 1.148 301 T CB -0.274 68.621 68.868 0.044 0.000 0.863 301 T HN 0.215 nan 8.240 nan 0.000 0.436 302 A N 1.435 124.232 122.820 -0.038 0.000 1.877 302 A HA -0.090 4.227 4.320 -0.004 0.000 0.216 302 A C 2.293 179.829 177.584 -0.080 0.000 1.186 302 A CA 1.798 53.798 52.037 -0.062 0.000 0.620 302 A CB -0.611 18.329 19.000 -0.101 0.000 0.822 302 A HN 0.413 nan 8.150 nan 0.000 0.443 303 R N -1.116 119.283 120.500 -0.168 0.000 2.091 303 R HA -0.197 4.140 4.340 -0.004 0.000 0.238 303 R C 1.983 178.162 176.300 -0.202 0.000 1.136 303 R CA 1.993 57.941 56.100 -0.255 0.000 0.959 303 R CB -0.412 29.716 30.300 -0.286 0.000 0.856 303 R HN 0.796 nan 8.270 nan 0.000 0.437 304 H N -2.091 116.951 119.070 -0.046 0.000 2.428 304 H HA -0.136 4.418 4.556 -0.004 0.000 0.296 304 H C 1.623 176.942 175.328 -0.015 0.000 1.062 304 H CA 1.388 57.413 56.048 -0.038 0.000 1.350 304 H CB -0.042 29.707 29.762 -0.021 0.000 1.403 304 H HN 0.281 nan 8.280 nan 0.000 0.533 305 Y N 1.201 121.506 120.300 0.009 0.000 2.114 305 Y HA -0.256 4.291 4.550 -0.004 0.000 0.284 305 Y C 2.212 178.052 175.900 -0.101 0.000 1.143 305 Y CA 1.502 59.581 58.100 -0.035 0.000 1.135 305 Y CB -0.183 38.246 38.460 -0.052 0.000 0.980 305 Y HN 0.073 nan 8.280 nan 0.000 0.499 306 I N -0.237 120.382 120.570 0.082 0.000 2.163 306 I HA -0.344 3.823 4.170 -0.004 0.000 0.243 306 I C 2.693 178.735 176.117 -0.124 0.000 1.085 306 I CA 1.495 62.734 61.300 -0.102 0.000 1.347 306 I CB -1.103 36.676 38.000 -0.369 0.000 1.044 306 I HN 0.398 nan 8.210 nan 0.000 0.408 307 G N 0.568 109.306 108.800 -0.104 0.000 2.476 307 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.218 307 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.218 307 G C 1.704 176.569 174.900 -0.058 0.000 1.164 307 G CA 1.016 46.078 45.100 -0.062 0.000 0.768 307 G HN 0.520 nan 8.290 nan 0.000 0.560 308 G N 0.635 109.395 108.800 -0.067 0.000 2.418 308 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.217 308 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.217 308 G C 1.831 176.700 174.900 -0.051 0.000 1.158 308 G CA 0.746 45.817 45.100 -0.048 0.000 0.771 308 G HN 0.429 nan 8.290 nan 0.000 0.545 309 L N -0.110 121.025 121.223 -0.147 0.000 2.017 309 L HA -0.014 4.324 4.340 -0.004 0.000 0.208 309 L C 2.894 179.696 176.870 -0.113 0.000 1.073 309 L CA 0.747 55.447 54.840 -0.234 0.000 0.745 309 L CB -0.374 41.396 42.059 -0.482 0.000 0.894 309 L HN 0.183 nan 8.230 nan 0.000 0.432 310 L N -1.312 119.879 121.223 -0.052 0.000 2.156 310 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 310 L C 2.586 179.467 176.870 0.018 0.000 1.095 310 L CA 0.903 55.763 54.840 0.033 0.000 0.770 310 L CB -0.647 41.446 42.059 0.057 0.000 0.914 310 L HN 0.333 nan 8.230 nan 0.000 0.439 311 H N -0.796 118.184 119.070 -0.150 0.000 2.372 311 H HA -0.088 4.466 4.556 -0.004 0.000 0.301 311 H C 2.089 177.207 175.328 -0.351 0.000 1.065 311 H CA 1.469 57.356 56.048 -0.268 0.000 1.364 311 H CB 0.179 29.702 29.762 -0.399 0.000 1.406 311 H HN 0.240 nan 8.280 nan 0.000 0.521 312 H N -0.464 118.430 119.070 -0.292 0.000 2.548 312 H HA 0.269 4.822 4.556 -0.004 0.000 0.265 312 H C 2.110 177.356 175.328 -0.137 0.000 0.969 312 H CA 0.619 56.417 56.048 -0.416 0.000 1.155 312 H CB -0.001 29.308 29.762 -0.755 0.000 1.394 312 H HN 0.535 nan 8.280 nan 0.000 0.570 313 A N 2.190 125.040 122.820 0.050 0.000 1.927 313 A HA -0.140 4.177 4.320 -0.004 0.000 0.220 313 A C -0.158 177.527 177.584 0.168 0.000 1.185 313 A CA 1.296 53.438 52.037 0.174 0.000 0.639 313 A CB -1.262 17.863 19.000 0.209 0.000 0.820 313 A HN 0.295 nan 8.150 nan 0.000 0.451 314 P HA -0.137 nan 4.420 nan 0.000 0.219 314 P C 1.647 179.026 177.300 0.131 0.000 1.146 314 P CA 1.947 65.104 63.100 0.096 0.000 0.808 314 P CB -0.041 31.678 31.700 0.032 0.000 0.779 315 S N -1.971 113.829 115.700 0.165 0.000 2.527 315 S HA 0.047 4.514 4.470 -0.004 0.000 0.227 315 S C 1.699 176.470 174.600 0.284 0.000 1.059 315 S CA -0.073 58.261 58.200 0.223 0.000 0.919 315 S CB -1.335 62.035 63.200 0.283 0.000 0.805 315 S HN -0.009 nan 8.310 nan 0.000 0.500 316 L N 2.067 123.489 121.223 0.332 0.000 2.131 316 L HA 0.202 4.540 4.340 -0.004 0.000 0.210 316 L C 1.965 179.054 176.870 0.364 0.000 1.092 316 L CA 1.528 56.595 54.840 0.379 0.000 0.759 316 L CB -0.763 41.515 42.059 0.365 0.000 0.903 316 L HN 0.367 nan 8.230 nan 0.000 0.435 317 L N -0.554 120.864 121.223 0.324 0.000 2.362 317 L HA -0.091 4.247 4.340 -0.004 0.000 0.219 317 L C 2.528 179.583 176.870 0.309 0.000 1.134 317 L CA 0.832 55.864 54.840 0.319 0.000 0.807 317 L CB -1.053 41.202 42.059 0.327 0.000 0.927 317 L HN 0.423 nan 8.230 nan 0.000 0.447 318 A N -0.313 122.655 122.820 0.247 0.000 2.019 318 A HA -0.167 4.151 4.320 -0.004 0.000 0.219 318 A C 1.886 179.532 177.584 0.102 0.000 1.164 318 A CA 1.467 53.602 52.037 0.163 0.000 0.644 318 A CB -0.401 18.620 19.000 0.035 0.000 0.805 318 A HN 0.386 nan 8.150 nan 0.000 0.449 319 F N -0.974 119.121 119.950 0.242 0.000 2.653 319 F HA 0.024 4.548 4.527 -0.004 0.000 0.288 319 F C 2.661 178.581 175.800 0.201 0.000 1.121 319 F CA 1.126 59.206 58.000 0.134 0.000 1.384 319 F CB 0.217 39.164 39.000 -0.089 0.000 1.115 319 F HN 0.285 nan 8.300 nan 0.000 0.599 320 T N -3.130 111.653 114.554 0.381 0.000 3.044 320 T HA 0.092 4.440 4.350 -0.004 0.000 0.255 320 T C 0.480 175.300 174.700 0.199 0.000 1.073 320 T CA 0.507 62.789 62.100 0.303 0.000 1.125 320 T CB -0.329 68.737 68.868 0.330 0.000 0.908 320 T HN -0.022 nan 8.240 nan 0.000 0.480 321 N N 2.318 121.127 118.700 0.182 0.000 2.765 321 N HA 0.342 5.080 4.740 -0.004 0.000 0.277 321 N C -2.626 172.975 175.510 0.151 0.000 1.750 321 N CA -1.346 51.734 53.050 0.050 0.000 0.827 321 N CB 1.915 40.306 38.487 -0.160 0.000 1.200 321 N HN 0.262 nan 8.380 nan 0.000 0.494 322 P HA 0.046 nan 4.420 nan 0.000 0.257 322 P C -0.291 177.120 177.300 0.185 0.000 1.325 322 P CA 0.369 63.637 63.100 0.281 0.000 0.850 322 P CB 0.155 32.116 31.700 0.435 0.000 1.324 323 T N -4.757 109.902 114.554 0.175 0.000 2.930 323 T HA 0.370 4.717 4.350 -0.004 0.000 0.290 323 T C 1.135 175.958 174.700 0.205 0.000 1.052 323 T CA -0.664 61.513 62.100 0.129 0.000 1.017 323 T CB 1.300 70.212 68.868 0.074 0.000 1.137 323 T HN -0.293 nan 8.240 nan 0.000 0.511 324 V N 1.541 121.532 119.914 0.128 0.000 2.343 324 V HA -0.146 3.972 4.120 -0.004 0.000 0.247 324 V C 2.854 179.044 176.094 0.161 0.000 1.051 324 V CA 2.075 64.462 62.300 0.146 0.000 1.036 324 V CB -0.986 30.863 31.823 0.043 0.000 0.654 324 V HN 1.001 nan 8.190 nan 0.000 0.451 325 N N 0.077 118.819 118.700 0.069 0.000 2.289 325 N HA -0.160 4.577 4.740 -0.004 0.000 0.184 325 N C 1.923 177.445 175.510 0.019 0.000 1.016 325 N CA 1.394 54.460 53.050 0.026 0.000 0.872 325 N CB 0.049 38.520 38.487 -0.026 0.000 0.973 325 N HN 0.445 nan 8.380 nan 0.000 0.433 326 S N -0.032 115.662 115.700 -0.011 0.000 2.392 326 S HA -0.172 4.295 4.470 -0.004 0.000 0.232 326 S C 1.195 175.596 174.600 -0.333 0.000 1.041 326 S CA 1.286 59.361 58.200 -0.208 0.000 1.026 326 S CB -0.380 62.582 63.200 -0.396 0.000 0.845 326 S HN 0.507 nan 8.310 nan 0.000 0.465 327 Y N 0.575 120.902 120.300 0.045 0.000 2.511 327 Y HA 0.211 4.758 4.550 -0.004 0.000 0.279 327 Y C 1.985 177.910 175.900 0.042 0.000 1.157 327 Y CA 0.238 58.367 58.100 0.048 0.000 1.300 327 Y CB 0.022 38.508 38.460 0.043 0.000 1.052 327 Y HN 0.021 nan 8.280 nan 0.000 0.529 328 K N 0.214 120.675 120.400 0.102 0.000 2.296 328 K HA -0.020 4.298 4.320 -0.004 0.000 0.200 328 K C 2.082 178.704 176.600 0.036 0.000 1.048 328 K CA 0.470 56.797 56.287 0.067 0.000 0.966 328 K CB 0.045 32.568 32.500 0.038 0.000 0.754 328 K HN 0.155 nan 8.250 nan 0.000 0.466 329 R N 0.285 120.791 120.500 0.010 0.000 2.127 329 R HA 0.085 4.423 4.340 -0.004 0.000 0.217 329 R C 0.214 176.541 176.300 0.044 0.000 1.074 329 R CA 0.583 56.687 56.100 0.006 0.000 0.991 329 R CB 0.085 30.385 30.300 -0.000 0.000 0.895 329 R HN 0.079 nan 8.270 nan 0.000 0.450 330 L N 3.463 124.712 121.223 0.043 0.000 2.533 330 L HA 0.180 4.518 4.340 -0.004 0.000 0.239 330 L C -0.566 176.373 176.870 0.116 0.000 1.376 330 L CA -0.548 54.341 54.840 0.083 0.000 1.240 330 L CB 0.383 42.489 42.059 0.077 0.000 1.487 330 L HN 0.064 nan 8.230 nan 0.000 0.419 331 V N -1.630 118.353 119.914 0.114 0.000 2.962 331 V HA 0.697 4.815 4.120 -0.004 0.000 0.313 331 V C -2.542 173.574 176.094 0.038 0.000 1.099 331 V CA -2.276 60.087 62.300 0.106 0.000 0.971 331 V CB 1.848 33.753 31.823 0.136 0.000 1.028 331 V HN 0.067 nan 8.190 nan 0.000 0.430 332 P HA 0.410 nan 4.420 nan 0.000 0.271 332 P C 0.763 177.605 177.300 -0.763 0.000 1.218 332 P CA 1.348 64.127 63.100 -0.535 0.000 0.780 332 P CB 1.194 32.719 31.700 -0.291 0.000 0.901 333 G N 1.216 109.151 108.800 -1.442 0.000 2.184 333 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.206 333 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.206 333 G C -0.074 174.232 174.900 -0.990 0.000 0.995 333 G CA -0.292 44.142 45.100 -1.109 0.000 0.651 333 G HN 0.492 nan 8.290 nan 0.000 0.511 334 Y N 0.298 120.448 120.300 -0.250 0.000 2.721 334 Y HA 0.465 5.013 4.550 -0.004 0.000 0.251 334 Y C 1.014 176.949 175.900 0.058 0.000 1.136 334 Y CA -0.265 57.804 58.100 -0.050 0.000 1.142 334 Y CB 0.179 38.615 38.460 -0.040 0.000 1.212 334 Y HN 0.386 nan 8.280 nan 0.000 0.565 335 E N -0.533 119.814 120.200 0.245 0.000 2.791 335 E HA -0.217 4.131 4.350 -0.004 0.000 0.271 335 E C 0.133 176.876 176.600 0.238 0.000 1.044 335 E CA 0.514 57.063 56.400 0.249 0.000 0.814 335 E CB -1.196 28.588 29.700 0.140 0.000 1.400 335 E HN 0.407 nan 8.360 nan 0.000 0.423 336 A N 0.779 123.761 122.820 0.270 0.000 2.337 336 A HA 0.709 5.026 4.320 -0.004 0.000 0.331 336 A C -2.363 175.365 177.584 0.239 0.000 1.137 336 A CA -1.452 50.711 52.037 0.209 0.000 0.807 336 A CB 1.005 20.108 19.000 0.172 0.000 1.250 336 A HN -0.069 nan 8.150 nan 0.000 0.468 337 P HA 0.325 nan 4.420 nan 0.000 0.274 337 P C 0.029 177.444 177.300 0.192 0.000 1.231 337 P CA 0.057 63.256 63.100 0.165 0.000 0.790 337 P CB 0.621 32.381 31.700 0.101 0.000 0.951 338 I N -2.316 118.380 120.570 0.211 0.000 4.557 338 I HA 0.336 4.504 4.170 -0.004 0.000 0.333 338 I C -0.121 176.084 176.117 0.147 0.000 1.332 338 I CA -0.335 61.077 61.300 0.186 0.000 1.240 338 I CB -0.001 38.131 38.000 0.220 0.000 1.312 338 I HN 0.181 nan 8.210 nan 0.000 0.457 339 N N 1.191 119.968 118.700 0.129 0.000 2.732 339 N HA 0.435 5.173 4.740 -0.004 0.000 0.259 339 N C -1.127 174.449 175.510 0.110 0.000 1.402 339 N CA -0.929 52.184 53.050 0.106 0.000 0.829 339 N CB 1.170 39.705 38.487 0.081 0.000 1.495 339 N HN 0.100 nan 8.380 nan 0.000 0.511 340 L N 0.650 121.937 121.223 0.106 0.000 2.512 340 L HA 0.473 4.810 4.340 -0.004 0.000 0.247 340 L C -0.200 176.742 176.870 0.121 0.000 1.204 340 L CA -0.760 54.156 54.840 0.127 0.000 1.153 340 L CB -0.353 41.777 42.059 0.118 0.000 1.415 340 L HN 0.517 nan 8.230 nan 0.000 0.406 341 V N -1.354 118.634 119.914 0.124 0.000 3.040 341 V HA 0.633 4.750 4.120 -0.004 0.000 0.312 341 V C -0.832 175.376 176.094 0.191 0.000 1.115 341 V CA -0.974 61.402 62.300 0.127 0.000 0.998 341 V CB 1.821 33.665 31.823 0.034 0.000 1.042 341 V HN 0.405 nan 8.190 nan 0.000 0.433 342 Y N 0.589 120.905 120.300 0.026 0.000 2.487 342 Y HA 0.909 5.457 4.550 -0.004 0.000 0.337 342 Y C -0.180 175.750 175.900 0.050 0.000 1.076 342 Y CA -0.361 57.767 58.100 0.046 0.000 1.115 342 Y CB 2.088 40.584 38.460 0.059 0.000 1.235 342 Y HN 1.075 nan 8.280 nan 0.000 0.468 343 S N 2.407 118.113 115.700 0.011 0.000 2.560 343 S HA 0.196 4.664 4.470 -0.004 0.000 0.283 343 S C -1.659 172.986 174.600 0.075 0.000 1.141 343 S CA -0.992 57.196 58.200 -0.019 0.000 0.902 343 S CB 1.006 64.171 63.200 -0.058 0.000 1.104 343 S HN 1.027 nan 8.310 nan 0.000 0.454 344 Q N 3.451 123.304 119.800 0.089 0.000 2.352 344 Q HA 0.495 4.832 4.340 -0.004 0.000 0.260 344 Q C 0.536 176.526 176.000 -0.017 0.000 0.976 344 Q CA -0.246 55.550 55.803 -0.011 0.000 0.881 344 Q CB 0.378 29.023 28.738 -0.156 0.000 1.235 344 Q HN 0.837 nan 8.270 nan 0.000 0.419 345 R N 0.485 120.973 120.500 -0.020 0.000 3.994 345 R HA -0.205 4.133 4.340 -0.004 0.000 0.403 345 R C -0.900 175.382 176.300 -0.031 0.000 1.126 345 R CA 1.034 57.120 56.100 -0.022 0.000 1.143 345 R CB -1.025 29.259 30.300 -0.028 0.000 1.695 345 R HN 0.883 nan 8.270 nan 0.000 0.555 346 N N 0.659 119.339 118.700 -0.033 0.000 2.546 346 N HA 0.181 4.919 4.740 -0.004 0.000 0.238 346 N C 0.256 175.724 175.510 -0.069 0.000 0.984 346 N CA -0.305 52.711 53.050 -0.057 0.000 0.935 346 N CB 0.762 39.214 38.487 -0.059 0.000 1.122 346 N HN 0.196 nan 8.380 nan 0.000 0.510 347 R N 0.646 121.099 120.500 -0.078 0.000 2.313 347 R HA 0.032 4.370 4.340 -0.004 0.000 0.199 347 R C 1.137 177.393 176.300 -0.073 0.000 0.958 347 R CA 0.412 56.469 56.100 -0.072 0.000 1.047 347 R CB 0.210 30.478 30.300 -0.052 0.000 0.955 347 R HN 0.525 nan 8.270 nan 0.000 0.481 348 S N -1.128 114.473 115.700 -0.164 0.000 2.556 348 S HA 0.249 4.717 4.470 -0.004 0.000 0.216 348 S C 0.760 175.250 174.600 -0.183 0.000 0.970 348 S CA -0.417 57.588 58.200 -0.325 0.000 0.912 348 S CB 0.609 63.353 63.200 -0.760 0.000 0.790 348 S HN 0.186 nan 8.310 nan 0.000 0.504 349 A N 0.312 123.076 122.820 -0.093 0.000 2.271 349 A HA 0.584 4.902 4.320 -0.004 0.000 0.288 349 A C 1.423 179.027 177.584 0.034 0.000 1.094 349 A CA -0.312 51.712 52.037 -0.021 0.000 0.828 349 A CB 0.397 19.395 19.000 -0.003 0.000 1.091 349 A HN 0.437 nan 8.150 nan 0.000 0.493 350 C N 0.381 119.738 119.300 0.095 0.000 2.466 350 C HA 0.223 4.680 4.460 -0.004 0.000 0.278 350 C C 0.701 175.825 174.990 0.224 0.000 1.288 350 C CA 0.931 60.043 59.018 0.156 0.000 1.722 350 C CB -0.757 27.117 27.740 0.224 0.000 2.017 350 C HN 0.515 nan 8.230 nan 0.000 0.488 351 V N 2.530 122.581 119.914 0.228 0.000 2.407 351 V HA 0.400 4.518 4.120 -0.004 0.000 0.291 351 V C -0.158 176.027 176.094 0.151 0.000 1.018 351 V CA -0.397 62.039 62.300 0.227 0.000 0.842 351 V CB 1.202 33.172 31.823 0.244 0.000 0.996 351 V HN 0.425 nan 8.190 nan 0.000 0.426 352 R N 5.378 125.911 120.500 0.055 0.000 2.474 352 R HA 0.609 4.946 4.340 -0.004 0.000 0.295 352 R C -1.175 175.137 176.300 0.020 0.000 0.980 352 R CA -0.720 55.393 56.100 0.023 0.000 0.934 352 R CB 1.222 31.494 30.300 -0.046 0.000 1.101 352 R HN 0.538 nan 8.270 nan 0.000 0.469 353 I N 6.187 126.787 120.570 0.050 0.000 2.328 353 I HA 0.324 4.491 4.170 -0.004 0.000 0.287 353 I C -2.136 173.985 176.117 0.006 0.000 1.012 353 I CA -3.142 58.175 61.300 0.028 0.000 1.195 353 I CB 0.887 38.916 38.000 0.049 0.000 1.350 353 I HN 0.543 nan 8.210 nan 0.000 0.464 354 P HA 0.192 nan 4.420 nan 0.000 0.271 354 P C -0.344 176.971 177.300 0.024 0.000 1.218 354 P CA -0.385 62.742 63.100 0.045 0.000 0.780 354 P CB 1.049 32.821 31.700 0.120 0.000 0.901 355 I N 3.184 123.764 120.570 0.017 0.000 2.421 355 I HA 0.065 4.232 4.170 -0.004 0.000 0.291 355 I C 1.512 177.638 176.117 0.014 0.000 1.089 355 I CA 0.559 61.861 61.300 0.004 0.000 1.354 355 I CB -0.607 37.391 38.000 -0.003 0.000 1.413 355 I HN 0.483 nan 8.210 nan 0.000 0.513 356 T N 1.158 115.719 114.554 0.012 0.000 2.986 356 T HA 0.470 4.818 4.350 -0.004 0.000 0.264 356 T C 0.871 175.568 174.700 -0.004 0.000 0.964 356 T CA 0.222 62.327 62.100 0.008 0.000 0.895 356 T CB 0.714 69.587 68.868 0.008 0.000 1.163 356 T HN 0.936 nan 8.240 nan 0.000 0.517 357 G N 1.965 110.769 108.800 0.006 0.000 2.527 357 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.227 357 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.227 357 G C 0.897 175.795 174.900 -0.004 0.000 1.291 357 G CA 0.601 45.702 45.100 0.002 0.000 0.904 357 G HN 1.145 nan 8.290 nan 0.000 0.577 358 S N -0.168 115.498 115.700 -0.055 0.000 2.528 358 S HA 0.143 4.611 4.470 -0.004 0.000 0.219 358 S C 0.905 175.248 174.600 -0.428 0.000 0.985 358 S CA 1.103 59.221 58.200 -0.137 0.000 0.914 358 S CB -0.007 63.166 63.200 -0.046 0.000 0.776 358 S HN 1.003 nan 8.310 nan 0.000 0.526 359 N N 3.736 122.258 118.700 -0.296 0.000 2.434 359 N HA 0.194 4.932 4.740 -0.004 0.000 0.268 359 N C -1.996 173.244 175.510 -0.450 0.000 1.256 359 N CA -1.657 51.212 53.050 -0.301 0.000 0.914 359 N CB 1.278 39.680 38.487 -0.141 0.000 1.088 359 N HN 0.105 nan 8.380 nan 0.000 0.478 360 P HA -0.037 nan 4.420 nan 0.000 0.221 360 P C 0.652 177.790 177.300 -0.271 0.000 1.150 360 P CA 1.122 63.919 63.100 -0.505 0.000 0.800 360 P CB 0.332 31.797 31.700 -0.392 0.000 0.787 361 K N -0.423 119.877 120.400 -0.166 0.000 2.362 361 K HA 0.053 4.371 4.320 -0.004 0.000 0.200 361 K C 1.741 178.398 176.600 0.095 0.000 1.046 361 K CA 1.138 57.449 56.287 0.040 0.000 0.952 361 K CB -0.247 32.377 32.500 0.207 0.000 0.753 361 K HN 0.089 nan 8.250 nan 0.000 0.466 362 A N 1.104 123.911 122.820 -0.022 0.000 2.267 362 A HA 0.030 4.348 4.320 -0.004 0.000 0.213 362 A C 0.624 178.188 177.584 -0.033 0.000 1.192 362 A CA -0.039 51.984 52.037 -0.024 0.000 0.851 362 A CB 0.178 19.161 19.000 -0.028 0.000 0.881 362 A HN -0.042 nan 8.150 nan 0.000 0.494 363 K N 2.200 122.578 120.400 -0.036 0.000 2.312 363 K HA 0.319 4.637 4.320 -0.004 0.000 0.287 363 K C 0.180 176.767 176.600 -0.022 0.000 1.062 363 K CA -0.077 56.216 56.287 0.009 0.000 0.934 363 K CB 0.225 32.794 32.500 0.114 0.000 1.027 363 K HN 0.529 nan 8.250 nan 0.000 0.478 364 R N 3.183 123.668 120.500 -0.024 0.000 2.728 364 R HA 0.348 4.686 4.340 -0.004 0.000 0.274 364 R C -1.662 174.598 176.300 -0.068 0.000 1.030 364 R CA -0.928 55.132 56.100 -0.067 0.000 0.876 364 R CB -0.283 29.970 30.300 -0.078 0.000 1.259 364 R HN 0.446 nan 8.270 nan 0.000 0.468 365 L N -1.329 119.818 121.223 -0.126 0.000 2.343 365 L HA 0.647 4.985 4.340 -0.004 0.000 0.275 365 L C -0.029 176.739 176.870 -0.170 0.000 1.056 365 L CA -0.332 54.441 54.840 -0.111 0.000 0.804 365 L CB 1.264 43.257 42.059 -0.110 0.000 1.203 365 L HN 0.756 nan 8.230 nan 0.000 0.440 366 E N 2.468 122.547 120.200 -0.201 0.000 2.114 366 E HA 0.240 4.588 4.350 -0.004 0.000 0.266 366 E C -1.661 174.936 176.600 -0.006 0.000 0.896 366 E CA -0.755 55.446 56.400 -0.331 0.000 0.750 366 E CB 0.852 30.167 29.700 -0.641 0.000 1.121 366 E HN 0.628 nan 8.360 nan 0.000 0.413 367 F N 5.062 124.969 119.950 -0.072 0.000 2.434 367 F HA 0.264 4.789 4.527 -0.004 0.000 0.358 367 F C 0.779 176.618 175.800 0.065 0.000 1.136 367 F CA -0.610 57.414 58.000 0.040 0.000 1.157 367 F CB 0.476 39.553 39.000 0.128 0.000 1.167 367 F HN 0.564 nan 8.300 nan 0.000 0.539 368 R N 1.995 122.439 120.500 -0.094 0.000 2.254 368 R HA -0.032 4.306 4.340 -0.004 0.000 0.195 368 R C 2.329 178.538 176.300 -0.152 0.000 0.957 368 R CA 0.708 56.698 56.100 -0.182 0.000 1.024 368 R CB 0.056 30.195 30.300 -0.268 0.000 0.952 368 R HN 0.629 nan 8.270 nan 0.000 0.484 369 S N 1.244 116.666 115.700 -0.464 0.000 2.359 369 S HA -0.020 4.448 4.470 -0.004 0.000 0.224 369 S C -1.587 172.862 174.600 -0.252 0.000 1.035 369 S CA 0.671 58.634 58.200 -0.394 0.000 1.018 369 S CB -0.613 62.262 63.200 -0.542 0.000 0.876 369 S HN 0.085 nan 8.310 nan 0.000 0.448 370 P HA 0.218 nan 4.420 nan 0.000 0.269 370 P C -0.862 176.472 177.300 0.055 0.000 1.215 370 P CA -0.014 63.066 63.100 -0.033 0.000 0.780 370 P CB 0.463 32.220 31.700 0.096 0.000 0.898 371 D N -1.717 118.730 120.400 0.078 0.000 2.585 371 D HA 0.375 5.013 4.640 -0.004 0.000 0.254 371 D C -0.414 175.966 176.300 0.133 0.000 1.067 371 D CA -0.762 53.299 54.000 0.101 0.000 1.090 371 D CB 0.352 41.192 40.800 0.067 0.000 1.408 371 D HN 0.129 nan 8.370 nan 0.000 0.554 372 S N -1.426 114.370 115.700 0.160 0.000 2.537 372 S HA 0.160 4.627 4.470 -0.004 0.000 0.246 372 S C 0.833 175.509 174.600 0.126 0.000 1.036 372 S CA -0.163 58.122 58.200 0.142 0.000 1.041 372 S CB -0.733 62.572 63.200 0.174 0.000 0.799 372 S HN 0.493 nan 8.310 nan 0.000 0.456 373 S N -0.036 115.741 115.700 0.128 0.000 2.593 373 S HA 0.397 4.865 4.470 -0.004 0.000 0.217 373 S C 1.041 175.713 174.600 0.119 0.000 0.966 373 S CA 0.136 58.406 58.200 0.117 0.000 0.914 373 S CB 0.129 63.388 63.200 0.099 0.000 0.776 373 S HN 0.605 nan 8.310 nan 0.000 0.523 374 G N 1.255 110.140 108.800 0.141 0.000 3.387 374 G HA2 0.399 4.356 3.960 -0.004 0.000 0.194 374 G HA3 0.399 4.356 3.960 -0.004 0.000 0.194 374 G C -1.006 173.988 174.900 0.156 0.000 1.417 374 G CA -0.534 44.690 45.100 0.207 0.000 0.777 374 G HN 0.323 nan 8.290 nan 0.000 0.721 375 N N 1.025 119.836 118.700 0.186 0.000 2.491 375 N HA 0.340 5.077 4.740 -0.004 0.000 0.274 375 N C -1.799 173.651 175.510 -0.100 0.000 1.023 375 N CA -1.835 51.273 53.050 0.096 0.000 0.902 375 N CB 2.895 41.515 38.487 0.223 0.000 1.267 375 N HN -0.024 nan 8.380 nan 0.000 0.503 376 P HA -0.105 nan 4.420 nan 0.000 0.217 376 P C 0.878 177.621 177.300 -0.927 0.000 1.150 376 P CA 1.202 63.781 63.100 -0.867 0.000 0.832 376 P CB 0.201 31.318 31.700 -0.972 0.000 0.787 377 Y N 0.294 120.357 120.300 -0.395 0.000 2.165 377 Y HA -0.145 4.403 4.550 -0.003 0.000 0.286 377 Y C 2.735 178.490 175.900 -0.242 0.000 1.155 377 Y CA 1.084 59.025 58.100 -0.265 0.000 1.164 377 Y CB -1.581 36.780 38.460 -0.165 0.000 0.978 377 Y HN -0.175 nan 8.280 nan 0.000 0.513 378 L N -1.120 120.064 121.223 -0.065 0.000 2.131 378 L HA -0.068 4.269 4.340 -0.004 0.000 0.206 378 L C 2.680 179.521 176.870 -0.047 0.000 1.087 378 L CA 0.780 55.528 54.840 -0.152 0.000 0.767 378 L CB -0.911 41.017 42.059 -0.218 0.000 0.917 378 L HN 0.211 nan 8.230 nan 0.000 0.441 379 A N 0.601 123.420 122.820 -0.002 0.000 1.858 379 A HA -0.202 4.115 4.320 -0.004 0.000 0.216 379 A C 2.055 179.814 177.584 0.292 0.000 1.190 379 A CA 1.516 53.647 52.037 0.156 0.000 0.617 379 A CB -0.717 18.362 19.000 0.130 0.000 0.827 379 A HN 0.259 nan 8.150 nan 0.000 0.443 380 F N 1.004 120.925 119.950 -0.050 0.000 2.102 380 F HA -0.111 4.414 4.527 -0.004 0.000 0.298 380 F C 2.874 178.622 175.800 -0.087 0.000 1.105 380 F CA 0.986 58.809 58.000 -0.294 0.000 1.239 380 F CB -1.361 37.146 39.000 -0.822 0.000 0.991 380 F HN 0.163 nan 8.300 nan 0.000 0.474 381 S N 0.235 116.026 115.700 0.151 0.000 2.368 381 S HA -0.152 4.316 4.470 -0.004 0.000 0.225 381 S C 2.375 177.145 174.600 0.284 0.000 1.030 381 S CA 1.122 59.426 58.200 0.173 0.000 0.999 381 S CB -0.717 62.482 63.200 -0.002 0.000 0.844 381 S HN 0.352 nan 8.310 nan 0.000 0.459 382 A N 1.489 124.458 122.820 0.248 0.000 1.930 382 A HA -0.022 4.296 4.320 -0.004 0.000 0.217 382 A C 2.143 179.841 177.584 0.189 0.000 1.175 382 A CA 1.341 53.411 52.037 0.056 0.000 0.627 382 A CB -0.609 18.305 19.000 -0.144 0.000 0.815 382 A HN 0.471 nan 8.150 nan 0.000 0.443 383 M N -1.229 118.562 119.600 0.319 0.000 2.117 383 M HA -0.126 4.351 4.480 -0.004 0.000 0.262 383 M C 2.209 178.670 176.300 0.268 0.000 1.065 383 M CA 1.552 57.059 55.300 0.345 0.000 1.114 383 M CB -0.466 32.470 32.600 0.561 0.000 1.361 383 M HN 0.463 nan 8.290 nan 0.000 0.408 384 L N 0.510 121.972 121.223 0.399 0.000 2.017 384 L HA -0.184 4.153 4.340 -0.004 0.000 0.208 384 L C 2.341 179.299 176.870 0.146 0.000 1.073 384 L CA 1.815 56.861 54.840 0.344 0.000 0.745 384 L CB -0.443 41.890 42.059 0.456 0.000 0.894 384 L HN 0.240 nan 8.230 nan 0.000 0.432 385 M N -0.503 119.193 119.600 0.160 0.000 2.149 385 M HA -0.139 4.338 4.480 -0.004 0.000 0.261 385 M C 2.421 178.793 176.300 0.119 0.000 1.064 385 M CA 1.785 57.154 55.300 0.115 0.000 1.102 385 M CB -1.855 30.755 32.600 0.017 0.000 1.369 385 M HN 0.459 nan 8.290 nan 0.000 0.408 386 A N 0.127 123.016 122.820 0.115 0.000 1.898 386 A HA 0.035 4.353 4.320 -0.004 0.000 0.216 386 A C 2.464 179.951 177.584 -0.161 0.000 1.181 386 A CA 1.878 53.911 52.037 -0.007 0.000 0.620 386 A CB -1.412 17.605 19.000 0.027 0.000 0.819 386 A HN 0.500 nan 8.150 nan 0.000 0.442 387 G N -0.359 108.159 108.800 -0.469 0.000 2.422 387 G HA2 -0.124 3.833 3.960 -0.004 0.000 0.218 387 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.218 387 G C 1.537 176.120 174.900 -0.528 0.000 1.146 387 G CA 0.965 45.419 45.100 -1.077 0.000 0.769 387 G HN 0.419 nan 8.290 nan 0.000 0.547 388 L N 0.069 121.157 121.223 -0.224 0.000 2.109 388 L HA -0.011 4.327 4.340 -0.004 0.000 0.207 388 L C 2.488 179.378 176.870 0.034 0.000 1.086 388 L CA 1.218 56.058 54.840 -0.001 0.000 0.760 388 L CB -0.273 41.875 42.059 0.149 0.000 0.910 388 L HN 0.180 nan 8.230 nan 0.000 0.437 389 D N 0.037 120.462 120.400 0.042 0.000 2.144 389 D HA -0.148 4.490 4.640 -0.004 0.000 0.199 389 D C 2.137 178.456 176.300 0.033 0.000 0.984 389 D CA 1.345 55.391 54.000 0.077 0.000 0.834 389 D CB -0.002 40.875 40.800 0.128 0.000 0.955 389 D HN 0.210 nan 8.370 nan 0.000 0.465 390 G N 0.265 109.060 108.800 -0.008 0.000 2.418 390 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.217 390 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.217 390 G C 1.752 176.622 174.900 -0.050 0.000 1.158 390 G CA 0.790 45.864 45.100 -0.042 0.000 0.771 390 G HN 0.355 nan 8.290 nan 0.000 0.545 391 I N 0.115 120.677 120.570 -0.012 0.000 2.202 391 I HA -0.073 4.095 4.170 -0.004 0.000 0.242 391 I C 2.669 178.745 176.117 -0.068 0.000 1.091 391 I CA 1.267 62.570 61.300 0.005 0.000 1.368 391 I CB -0.178 37.868 38.000 0.077 0.000 1.058 391 I HN 0.104 nan 8.210 nan 0.000 0.410 392 K N 0.923 121.304 120.400 -0.032 0.000 2.063 392 K HA -0.141 4.177 4.320 -0.004 0.000 0.208 392 K C 1.469 178.028 176.600 -0.069 0.000 1.048 392 K CA 1.458 57.727 56.287 -0.029 0.000 0.928 392 K CB 0.059 32.570 32.500 0.019 0.000 0.713 392 K HN 0.274 nan 8.250 nan 0.000 0.442 393 N N 0.775 119.421 118.700 -0.089 0.000 2.270 393 N HA 0.014 4.752 4.740 -0.004 0.000 0.198 393 N C -0.804 174.579 175.510 -0.210 0.000 1.117 393 N CA 0.218 53.197 53.050 -0.118 0.000 0.845 393 N CB 0.676 39.111 38.487 -0.087 0.000 0.980 393 N HN 0.116 nan 8.380 nan 0.000 0.486 394 K N 0.967 121.159 120.400 -0.346 0.000 3.278 394 K HA -0.165 4.153 4.320 -0.004 0.000 0.270 394 K C -0.508 175.841 176.600 -0.418 0.000 0.955 394 K CA 0.394 56.246 56.287 -0.725 0.000 0.723 394 K CB -1.525 30.625 32.500 -0.584 0.000 1.382 394 K HN 0.340 nan 8.250 nan 0.000 0.461 395 I N 2.075 122.507 120.570 -0.231 0.000 2.505 395 I HA -0.028 4.139 4.170 -0.004 0.000 0.287 395 I C 0.985 177.132 176.117 0.049 0.000 1.104 395 I CA 0.206 61.431 61.300 -0.126 0.000 1.387 395 I CB 0.357 38.239 38.000 -0.196 0.000 1.404 395 I HN 0.050 nan 8.210 nan 0.000 0.528 396 E N 8.852 129.073 120.200 0.035 0.000 2.194 396 E HA 0.293 4.641 4.350 -0.004 0.000 0.284 396 E C -2.048 174.559 176.600 0.013 0.000 1.035 396 E CA -1.704 54.737 56.400 0.069 0.000 0.836 396 E CB 0.758 30.490 29.700 0.054 0.000 1.070 396 E HN 0.364 nan 8.360 nan 0.000 0.401 397 P HA 0.020 nan 4.420 nan 0.000 0.274 397 P C -0.254 177.097 177.300 0.084 0.000 1.237 397 P CA -0.338 62.778 63.100 0.027 0.000 0.793 397 P CB 0.670 32.342 31.700 -0.046 0.000 0.977 398 Q N 1.057 120.910 119.800 0.088 0.000 2.454 398 Q HA 0.404 4.741 4.340 -0.004 0.000 0.247 398 Q C -0.084 175.952 176.000 0.061 0.000 1.028 398 Q CA -0.821 55.016 55.803 0.057 0.000 0.910 398 Q CB 0.094 28.852 28.738 0.034 0.000 1.276 398 Q HN 0.501 nan 8.270 nan 0.000 0.489 399 A N 3.085 125.890 122.820 -0.024 0.000 2.587 399 A HA 0.170 4.487 4.320 -0.004 0.000 0.235 399 A C -1.877 175.558 177.584 -0.248 0.000 1.044 399 A CA -0.849 51.111 52.037 -0.129 0.000 0.754 399 A CB -0.724 18.198 19.000 -0.131 0.000 0.968 399 A HN 0.704 nan 8.150 nan 0.000 0.509 400 P HA 0.205 nan 4.420 nan 0.000 0.268 400 P C -0.759 176.305 177.300 -0.394 0.000 1.204 400 P CA 0.038 62.700 63.100 -0.730 0.000 0.768 400 P CB 0.672 31.581 31.700 -1.319 0.000 0.842 401 V N 3.704 123.460 119.914 -0.263 0.000 2.311 401 V HA 0.127 4.245 4.120 -0.004 0.000 0.275 401 V C 0.231 176.249 176.094 -0.127 0.000 1.022 401 V CA -0.220 61.984 62.300 -0.159 0.000 0.830 401 V CB 0.834 32.593 31.823 -0.107 0.000 1.012 401 V HN 0.404 nan 8.190 nan 0.000 0.452 402 D N 5.019 125.360 120.400 -0.099 0.000 2.896 402 D HA 0.339 4.976 4.640 -0.004 0.000 0.240 402 D C 0.150 176.414 176.300 -0.060 0.000 1.193 402 D CA 0.234 54.199 54.000 -0.058 0.000 0.983 402 D CB 0.310 41.102 40.800 -0.014 0.000 1.074 402 D HN 0.539 nan 8.370 nan 0.000 0.496 403 K N -0.066 120.287 120.400 -0.078 0.000 2.509 403 K HA 0.201 4.519 4.320 -0.004 0.000 0.266 403 K C -0.852 175.680 176.600 -0.114 0.000 0.987 403 K CA -0.976 55.263 56.287 -0.080 0.000 0.868 403 K CB 2.027 34.486 32.500 -0.069 0.000 1.421 403 K HN -0.166 nan 8.250 nan 0.000 0.444 404 D N 2.301 122.633 120.400 -0.114 0.000 2.349 404 D HA 0.021 4.659 4.640 -0.004 0.000 0.266 404 D C 0.589 176.774 176.300 -0.191 0.000 1.293 404 D CA 0.239 54.137 54.000 -0.170 0.000 0.926 404 D CB 0.517 41.253 40.800 -0.108 0.000 1.090 404 D HN 0.443 nan 8.370 nan 0.000 0.502 405 L N 3.800 124.833 121.223 -0.316 0.000 2.465 405 L HA -0.136 4.201 4.340 -0.004 0.000 0.224 405 L C 1.190 177.991 176.870 -0.115 0.000 1.145 405 L CA 0.384 55.089 54.840 -0.224 0.000 0.834 405 L CB -0.269 41.658 42.059 -0.221 0.000 0.944 405 L HN 0.473 nan 8.230 nan 0.000 0.451 406 Y N -0.874 119.415 120.300 -0.018 0.000 2.519 406 Y HA 0.000 4.548 4.550 -0.004 0.000 0.287 406 Y C 2.065 177.951 175.900 -0.022 0.000 1.128 406 Y CA -0.004 58.084 58.100 -0.021 0.000 1.282 406 Y CB -0.144 38.290 38.460 -0.043 0.000 1.027 406 Y HN 0.107 nan 8.280 nan 0.000 0.551 407 E N 0.237 120.486 120.200 0.082 0.000 2.538 407 E HA 0.205 4.553 4.350 -0.004 0.000 0.207 407 E C -0.050 176.560 176.600 0.018 0.000 1.002 407 E CA -0.021 56.405 56.400 0.044 0.000 0.952 407 E CB 0.162 29.875 29.700 0.022 0.000 1.031 407 E HN 0.361 nan 8.360 nan 0.000 0.476 408 L N 3.273 124.504 121.223 0.014 0.000 2.461 408 L HA 0.112 4.450 4.340 -0.004 0.000 0.272 408 L C -1.704 175.172 176.870 0.011 0.000 1.197 408 L CA -1.352 53.490 54.840 0.004 0.000 0.836 408 L CB -0.442 41.618 42.059 0.000 0.000 1.105 408 L HN -0.138 nan 8.230 nan 0.000 0.477 409 P HA 0.098 nan 4.420 nan 0.000 0.269 409 P C -2.254 175.052 177.300 0.010 0.000 1.209 409 P CA -1.329 61.775 63.100 0.007 0.000 0.776 409 P CB 0.194 31.895 31.700 0.002 0.000 0.876 410 P HA -0.244 nan 4.420 nan 0.000 0.217 410 P C 1.601 178.909 177.300 0.013 0.000 1.158 410 P CA 1.805 64.914 63.100 0.015 0.000 0.887 410 P CB -0.102 31.607 31.700 0.014 0.000 0.792 411 E N 0.282 120.487 120.200 0.009 0.000 2.106 411 E HA -0.234 4.114 4.350 -0.004 0.000 0.192 411 E C 2.000 178.603 176.600 0.005 0.000 0.984 411 E CA 1.412 57.816 56.400 0.007 0.000 0.806 411 E CB -0.960 28.742 29.700 0.004 0.000 0.750 411 E HN 0.375 nan 8.360 nan 0.000 0.458 412 E N 0.939 121.140 120.200 0.003 0.000 2.076 412 E HA -0.041 4.306 4.350 -0.004 0.000 0.190 412 E C 2.149 178.752 176.600 0.005 0.000 0.979 412 E CA 0.934 57.334 56.400 -0.001 0.000 0.807 412 E CB -0.099 29.596 29.700 -0.007 0.000 0.761 412 E HN 0.309 nan 8.360 nan 0.000 0.454 413 A N 1.169 123.995 122.820 0.011 0.000 1.940 413 A HA -0.137 4.181 4.320 -0.004 0.000 0.219 413 A C 2.313 179.912 177.584 0.025 0.000 1.176 413 A CA 1.846 53.895 52.037 0.021 0.000 0.631 413 A CB -0.654 18.363 19.000 0.029 0.000 0.814 413 A HN 0.389 nan 8.150 nan 0.000 0.446 414 A N -0.062 122.771 122.820 0.021 0.000 2.119 414 A HA 0.078 4.395 4.320 -0.004 0.000 0.216 414 A C 2.305 179.901 177.584 0.020 0.000 1.152 414 A CA 1.665 53.715 52.037 0.023 0.000 0.708 414 A CB -0.655 18.357 19.000 0.020 0.000 0.805 414 A HN 0.950 nan 8.150 nan 0.000 0.460 415 S N -0.461 115.247 115.700 0.014 0.000 2.489 415 S HA 0.156 4.624 4.470 -0.004 0.000 0.228 415 S C 0.633 175.242 174.600 0.015 0.000 0.995 415 S CA -0.042 58.165 58.200 0.011 0.000 0.934 415 S CB -0.315 62.888 63.200 0.005 0.000 0.771 415 S HN 0.290 nan 8.310 nan 0.000 0.522 416 I N 3.043 123.624 120.570 0.019 0.000 2.365 416 I HA 0.414 4.582 4.170 -0.004 0.000 0.291 416 I C -2.674 173.465 176.117 0.037 0.000 1.004 416 I CA -2.704 58.611 61.300 0.025 0.000 1.311 416 I CB 0.276 38.291 38.000 0.024 0.000 1.401 416 I HN -0.042 nan 8.210 nan 0.000 0.491 417 P HA 0.040 nan 4.420 nan 0.000 0.265 417 P C -0.406 176.932 177.300 0.063 0.000 1.193 417 P CA 0.018 63.147 63.100 0.049 0.000 0.765 417 P CB 0.478 32.208 31.700 0.050 0.000 0.823 418 Q N 1.001 120.841 119.800 0.067 0.000 2.205 418 Q HA 0.283 4.620 4.340 -0.004 0.000 0.249 418 Q C 0.352 176.412 176.000 0.100 0.000 0.948 418 Q CA -0.338 55.515 55.803 0.083 0.000 0.895 418 Q CB 0.574 29.359 28.738 0.078 0.000 1.249 418 Q HN 0.478 nan 8.270 nan 0.000 0.458 419 T N -1.010 113.618 114.554 0.123 0.000 2.903 419 T HA 0.288 4.636 4.350 -0.004 0.000 0.314 419 T C -2.205 172.588 174.700 0.155 0.000 1.078 419 T CA -1.223 60.968 62.100 0.152 0.000 1.114 419 T CB -0.220 68.749 68.868 0.168 0.000 0.987 419 T HN 0.228 nan 8.240 nan 0.000 0.548 420 P HA 0.193 nan 4.420 nan 0.000 0.269 420 P C 0.871 178.259 177.300 0.146 0.000 1.209 420 P CA -0.353 62.828 63.100 0.136 0.000 0.776 420 P CB 0.303 32.086 31.700 0.138 0.000 0.876 421 T N 0.180 114.756 114.554 0.036 0.000 2.896 421 T HA -0.058 4.289 4.350 -0.004 0.000 0.263 421 T C 0.639 175.298 174.700 -0.069 0.000 1.050 421 T CA 0.985 63.105 62.100 0.034 0.000 1.140 421 T CB -0.153 68.719 68.868 0.007 0.000 0.877 421 T HN 0.647 nan 8.240 nan 0.000 0.457 422 Q N -0.907 118.673 119.800 -0.366 0.000 2.575 422 Q HA 0.474 4.812 4.340 -0.004 0.000 0.290 422 Q C 0.259 175.705 176.000 -0.923 0.000 0.963 422 Q CA -0.829 54.607 55.803 -0.612 0.000 0.783 422 Q CB 0.989 29.587 28.738 -0.234 0.000 1.467 422 Q HN -0.028 nan 8.270 nan 0.000 0.402 423 L N 1.978 122.724 121.223 -0.794 0.000 2.042 423 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 423 L C 2.342 179.084 176.870 -0.213 0.000 1.076 423 L CA 3.125 57.709 54.840 -0.427 0.000 0.749 423 L CB -0.651 41.365 42.059 -0.072 0.000 0.893 423 L HN 0.933 nan 8.230 nan 0.000 0.432 424 S N -1.671 113.930 115.700 -0.165 0.000 2.419 424 S HA -0.210 4.258 4.470 -0.004 0.000 0.235 424 S C 1.722 176.274 174.600 -0.081 0.000 1.019 424 S CA 1.298 59.441 58.200 -0.096 0.000 0.982 424 S CB -0.762 62.393 63.200 -0.076 0.000 0.789 424 S HN 0.535 nan 8.310 nan 0.000 0.490 425 D N 1.640 121.969 120.400 -0.118 0.000 2.117 425 D HA -0.057 4.581 4.640 -0.004 0.000 0.198 425 D C 2.343 178.623 176.300 -0.033 0.000 0.982 425 D CA 1.648 55.604 54.000 -0.074 0.000 0.828 425 D CB -0.550 40.197 40.800 -0.089 0.000 0.967 425 D HN 0.542 nan 8.370 nan 0.000 0.464 426 V N -0.758 119.131 119.914 -0.042 0.000 2.548 426 V HA -0.120 3.998 4.120 -0.004 0.000 0.249 426 V C 2.215 178.345 176.094 0.061 0.000 1.055 426 V CA 0.779 63.107 62.300 0.047 0.000 1.065 426 V CB -0.467 31.431 31.823 0.125 0.000 0.681 426 V HN 0.004 nan 8.190 nan 0.000 0.462 427 I N 1.407 121.995 120.570 0.030 0.000 2.252 427 I HA -0.132 4.036 4.170 -0.004 0.000 0.245 427 I C 2.388 178.534 176.117 0.048 0.000 1.102 427 I CA 1.772 63.096 61.300 0.040 0.000 1.385 427 I CB -1.366 36.638 38.000 0.005 0.000 1.064 427 I HN 0.334 nan 8.210 nan 0.000 0.414 428 D N 0.431 120.849 120.400 0.030 0.000 2.123 428 D HA -0.214 4.423 4.640 -0.004 0.000 0.196 428 D C 2.296 178.634 176.300 0.063 0.000 0.992 428 D CA 1.138 55.161 54.000 0.038 0.000 0.833 428 D CB -0.193 40.618 40.800 0.019 0.000 0.954 428 D HN 0.120 nan 8.370 nan 0.000 0.455 429 R N 0.406 120.946 120.500 0.066 0.000 2.090 429 R HA -0.026 4.311 4.340 -0.004 0.000 0.228 429 R C 2.093 178.471 176.300 0.131 0.000 1.110 429 R CA 0.576 56.727 56.100 0.085 0.000 0.973 429 R CB -0.786 29.559 30.300 0.075 0.000 0.869 429 R HN 0.169 nan 8.270 nan 0.000 0.440 430 L N 0.968 122.275 121.223 0.140 0.000 2.046 430 L HA -0.083 4.255 4.340 -0.004 0.000 0.208 430 L C 2.062 179.081 176.870 0.248 0.000 1.077 430 L CA 2.066 57.013 54.840 0.179 0.000 0.747 430 L CB -0.622 41.507 42.059 0.117 0.000 0.896 430 L HN 0.381 nan 8.230 nan 0.000 0.432 431 E N -0.745 119.564 120.200 0.181 0.000 2.110 431 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 431 E C 1.985 178.735 176.600 0.250 0.000 0.988 431 E CA 1.107 57.627 56.400 0.200 0.000 0.804 431 E CB -0.109 29.660 29.700 0.115 0.000 0.745 431 E HN 0.644 nan 8.360 nan 0.000 0.458 432 A N 0.217 123.134 122.820 0.163 0.000 2.021 432 A HA -0.041 4.276 4.320 -0.004 0.000 0.216 432 A C 0.534 178.145 177.584 0.045 0.000 1.163 432 A CA 0.971 53.064 52.037 0.094 0.000 0.676 432 A CB 0.315 19.355 19.000 0.067 0.000 0.818 432 A HN 0.258 nan 8.150 nan 0.000 0.453 433 D N -1.124 119.329 120.400 0.088 0.000 2.337 433 D HA 0.196 4.834 4.640 -0.004 0.000 0.238 433 D C -0.159 176.226 176.300 0.141 0.000 1.331 433 D CA -0.426 53.600 54.000 0.044 0.000 0.967 433 D CB 0.217 41.075 40.800 0.098 0.000 1.382 433 D HN 0.418 nan 8.370 nan 0.000 0.549 434 H N 1.784 120.901 119.070 0.079 0.000 3.052 434 H HA 0.273 4.827 4.556 -0.004 0.000 0.257 434 H C 0.372 175.598 175.328 -0.171 0.000 1.193 434 H CA -0.334 55.671 56.048 -0.073 0.000 1.072 434 H CB 0.382 30.080 29.762 -0.106 0.000 1.685 434 H HN 0.198 nan 8.280 nan 0.000 0.630 435 E N 1.851 121.994 120.200 -0.095 0.000 2.097 435 E HA -0.212 4.135 4.350 -0.004 0.000 0.196 435 E C 1.749 178.325 176.600 -0.040 0.000 1.000 435 E CA 1.703 58.072 56.400 -0.052 0.000 0.804 435 E CB -0.558 29.140 29.700 -0.003 0.000 0.740 435 E HN 0.799 nan 8.360 nan 0.000 0.454 436 Y N -0.193 120.028 120.300 -0.132 0.000 2.403 436 Y HA -0.042 4.506 4.550 -0.004 0.000 0.291 436 Y C 2.065 177.838 175.900 -0.212 0.000 1.143 436 Y CA 0.652 58.630 58.100 -0.203 0.000 1.257 436 Y CB -0.609 37.582 38.460 -0.449 0.000 0.984 436 Y HN -0.090 nan 8.280 nan 0.000 0.550 437 L N 0.490 121.227 121.223 -0.810 0.000 2.249 437 L HA -0.019 4.319 4.340 -0.004 0.000 0.207 437 L C 2.183 178.903 176.870 -0.250 0.000 1.090 437 L CA 1.261 55.686 54.840 -0.693 0.000 0.802 437 L CB -0.476 40.924 42.059 -1.098 0.000 0.947 437 L HN 0.380 nan 8.230 nan 0.000 0.453 438 T N -3.604 110.848 114.554 -0.169 0.000 3.169 438 T HA 0.093 4.441 4.350 -0.004 0.000 0.250 438 T C 0.611 175.244 174.700 -0.111 0.000 1.111 438 T CA -0.258 61.802 62.100 -0.067 0.000 1.010 438 T CB -0.253 68.625 68.868 0.017 0.000 0.984 438 T HN 0.044 nan 8.240 nan 0.000 0.537 439 E N 1.611 121.703 120.200 -0.181 0.000 2.366 439 E HA 0.340 4.688 4.350 -0.004 0.000 0.266 439 E C 1.362 177.711 176.600 -0.420 0.000 1.015 439 E CA 0.684 56.955 56.400 -0.215 0.000 0.906 439 E CB 0.702 30.289 29.700 -0.188 0.000 0.979 439 E HN 0.532 nan 8.360 nan 0.000 0.443 440 G N 2.961 111.648 108.800 -0.188 0.000 2.168 440 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.263 440 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.263 440 G C 0.912 175.752 174.900 -0.102 0.000 0.977 440 G CA 0.548 45.593 45.100 -0.092 0.000 0.659 440 G HN 1.179 nan 8.290 nan 0.000 0.533 441 G N -2.233 106.494 108.800 -0.121 0.000 2.160 441 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.251 441 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.251 441 G C 1.298 176.122 174.900 -0.127 0.000 1.008 441 G CA 1.148 46.193 45.100 -0.092 0.000 0.724 441 G HN 1.472 nan 8.290 nan 0.000 0.514 442 V N -0.895 118.913 119.914 -0.176 0.000 2.237 442 V HA 0.111 4.229 4.120 -0.004 0.000 0.245 442 V C 1.546 177.474 176.094 -0.278 0.000 1.046 442 V CA 1.829 64.006 62.300 -0.204 0.000 1.007 442 V CB -0.436 31.269 31.823 -0.196 0.000 0.638 442 V HN 0.343 nan 8.190 nan 0.000 0.445 443 F N 0.369 120.164 119.950 -0.259 0.000 2.399 443 F HA 0.486 5.011 4.527 -0.003 0.000 0.334 443 F C 0.671 176.361 175.800 -0.184 0.000 1.097 443 F CA -0.539 57.309 58.000 -0.253 0.000 1.076 443 F CB 1.409 40.219 39.000 -0.316 0.000 1.162 443 F HN 0.044 nan 8.300 nan 0.000 0.495 444 T N -1.269 113.284 114.554 -0.002 0.000 2.950 444 T HA 0.283 4.631 4.350 -0.004 0.000 0.288 444 T C 0.788 175.489 174.700 0.002 0.000 1.035 444 T CA -0.939 61.152 62.100 -0.016 0.000 1.028 444 T CB 1.326 70.157 68.868 -0.062 0.000 1.109 444 T HN 0.397 nan 8.240 nan 0.000 0.514 445 N N 1.647 120.352 118.700 0.007 0.000 2.137 445 N HA -0.160 4.578 4.740 -0.004 0.000 0.190 445 N C 1.684 177.192 175.510 -0.002 0.000 1.017 445 N CA 1.751 54.803 53.050 0.003 0.000 0.859 445 N CB -0.441 38.071 38.487 0.043 0.000 1.002 445 N HN 0.873 nan 8.380 nan 0.000 0.428 446 D N 0.529 120.927 120.400 -0.002 0.000 2.144 446 D HA -0.164 4.473 4.640 -0.004 0.000 0.199 446 D C 2.101 178.414 176.300 0.021 0.000 0.984 446 D CA 0.566 54.568 54.000 0.004 0.000 0.834 446 D CB -0.604 40.184 40.800 -0.020 0.000 0.955 446 D HN 0.286 nan 8.370 nan 0.000 0.465 447 L N 0.274 121.502 121.223 0.007 0.000 2.056 447 L HA -0.071 4.266 4.340 -0.004 0.000 0.207 447 L C 2.660 179.645 176.870 0.191 0.000 1.078 447 L CA 0.884 55.764 54.840 0.067 0.000 0.749 447 L CB -0.159 41.903 42.059 0.004 0.000 0.901 447 L HN -0.083 nan 8.230 nan 0.000 0.433 448 I N -0.336 120.311 120.570 0.129 0.000 2.252 448 I HA -0.276 3.892 4.170 -0.004 0.000 0.245 448 I C 2.337 178.520 176.117 0.109 0.000 1.102 448 I CA 1.346 62.711 61.300 0.109 0.000 1.385 448 I CB -0.292 37.605 38.000 -0.172 0.000 1.064 448 I HN 0.309 nan 8.210 nan 0.000 0.414 449 E N 0.270 120.507 120.200 0.063 0.000 2.072 449 E HA -0.169 4.178 4.350 -0.004 0.000 0.191 449 E C 2.148 178.829 176.600 0.135 0.000 0.985 449 E CA 1.821 58.268 56.400 0.079 0.000 0.801 449 E CB -0.117 29.617 29.700 0.058 0.000 0.750 449 E HN 0.437 nan 8.360 nan 0.000 0.452 450 T N 0.821 115.475 114.554 0.166 0.000 2.708 450 T HA -0.202 4.146 4.350 -0.004 0.000 0.266 450 T C 1.269 176.135 174.700 0.277 0.000 1.037 450 T CA 0.988 63.210 62.100 0.205 0.000 1.146 450 T CB -0.387 68.598 68.868 0.195 0.000 0.865 450 T HN 0.403 nan 8.240 nan 0.000 0.435 451 W N 1.611 122.976 121.300 0.108 0.000 2.335 451 W HA -0.154 4.504 4.660 -0.004 0.000 0.311 451 W C 1.927 178.492 176.519 0.077 0.000 1.213 451 W CA 1.120 58.520 57.345 0.093 0.000 1.274 451 W CB -0.513 28.982 29.460 0.060 0.000 1.148 451 W HN 0.249 nan 8.180 nan 0.000 0.498 452 I N 0.305 120.994 120.570 0.199 0.000 2.179 452 I HA -0.355 3.813 4.170 -0.004 0.000 0.242 452 I C 2.836 178.972 176.117 0.031 0.000 1.088 452 I CA 1.844 63.189 61.300 0.075 0.000 1.357 452 I CB -0.971 37.080 38.000 0.086 0.000 1.051 452 I HN -0.113 nan 8.210 nan 0.000 0.409 453 S N 0.408 116.152 115.700 0.073 0.000 2.368 453 S HA -0.233 4.235 4.470 -0.004 0.000 0.225 453 S C 2.075 176.694 174.600 0.032 0.000 1.030 453 S CA 1.356 59.588 58.200 0.053 0.000 0.999 453 S CB -0.460 62.789 63.200 0.083 0.000 0.844 453 S HN 0.421 nan 8.310 nan 0.000 0.459 454 F N 2.185 122.088 119.950 -0.077 0.000 2.102 454 F HA 0.001 4.526 4.527 -0.004 0.000 0.298 454 F C 2.237 177.920 175.800 -0.195 0.000 1.105 454 F CA 1.495 59.419 58.000 -0.128 0.000 1.239 454 F CB -0.173 38.734 39.000 -0.155 0.000 0.991 454 F HN 0.086 nan 8.300 nan 0.000 0.474 455 K N 0.422 120.751 120.400 -0.119 0.000 2.097 455 K HA -0.088 4.229 4.320 -0.004 0.000 0.205 455 K C 2.179 178.666 176.600 -0.188 0.000 1.050 455 K CA 1.202 57.368 56.287 -0.202 0.000 0.938 455 K CB -0.469 31.876 32.500 -0.258 0.000 0.718 455 K HN 0.345 nan 8.250 nan 0.000 0.442 456 R N 0.902 121.317 120.500 -0.142 0.000 2.066 456 R HA -0.081 4.257 4.340 -0.004 0.000 0.232 456 R C 2.259 178.474 176.300 -0.142 0.000 1.131 456 R CA 1.387 57.420 56.100 -0.112 0.000 0.955 456 R CB -0.097 30.164 30.300 -0.066 0.000 0.851 456 R HN 0.315 nan 8.270 nan 0.000 0.432 457 E N -0.057 120.036 120.200 -0.179 0.000 2.112 457 E HA -0.079 4.268 4.350 -0.004 0.000 0.190 457 E C 1.064 177.510 176.600 -0.257 0.000 0.979 457 E CA 1.009 57.298 56.400 -0.184 0.000 0.814 457 E CB 0.090 29.696 29.700 -0.156 0.000 0.762 457 E HN 0.394 nan 8.360 nan 0.000 0.460 458 N N -0.635 117.808 118.700 -0.430 0.000 2.220 458 N HA 0.060 4.798 4.740 -0.004 0.000 0.195 458 N C 0.851 176.152 175.510 -0.349 0.000 1.123 458 N CA 0.185 52.939 53.050 -0.494 0.000 0.874 458 N CB 0.719 38.615 38.487 -0.985 0.000 0.995 458 N HN 0.048 nan 8.380 nan 0.000 0.498 459 E N -0.088 119.948 120.200 -0.274 0.000 3.441 459 E HA 0.230 4.578 4.350 -0.004 0.000 0.195 459 E C 1.235 177.767 176.600 -0.115 0.000 1.172 459 E CA -0.161 56.139 56.400 -0.167 0.000 1.457 459 E CB 0.291 29.909 29.700 -0.138 0.000 1.388 459 E HN 0.013 nan 8.360 nan 0.000 0.551 460 I N 2.167 122.671 120.570 -0.110 0.000 2.127 460 I HA -0.294 3.873 4.170 -0.004 0.000 0.241 460 I C 2.655 178.732 176.117 -0.067 0.000 1.075 460 I CA 1.617 62.871 61.300 -0.077 0.000 1.334 460 I CB -0.115 37.839 38.000 -0.077 0.000 1.040 460 I HN 0.200 nan 8.210 nan 0.000 0.405 461 E N 0.630 120.783 120.200 -0.078 0.000 2.072 461 E HA -0.163 4.184 4.350 -0.004 0.000 0.190 461 E C -0.554 176.015 176.600 -0.053 0.000 0.982 461 E CA 0.934 57.298 56.400 -0.060 0.000 0.803 461 E CB -0.579 29.083 29.700 -0.063 0.000 0.755 461 E HN 0.289 nan 8.360 nan 0.000 0.453 462 P HA -0.168 nan 4.420 nan 0.000 0.216 462 P C 1.361 178.637 177.300 -0.040 0.000 1.150 462 P CA 1.109 64.175 63.100 -0.057 0.000 0.843 462 P CB 0.076 31.728 31.700 -0.080 0.000 0.787 463 V N -0.358 119.530 119.914 -0.042 0.000 2.488 463 V HA -0.158 3.960 4.120 -0.004 0.000 0.246 463 V C 2.063 178.158 176.094 0.002 0.000 1.046 463 V CA 1.702 63.988 62.300 -0.023 0.000 1.053 463 V CB -1.222 30.585 31.823 -0.027 0.000 0.679 463 V HN 0.085 nan 8.190 nan 0.000 0.458 464 N N 0.870 119.567 118.700 -0.006 0.000 2.205 464 N HA -0.125 4.613 4.740 -0.004 0.000 0.186 464 N C 1.718 177.236 175.510 0.014 0.000 1.015 464 N CA 1.905 54.958 53.050 0.005 0.000 0.862 464 N CB -0.339 38.142 38.487 -0.011 0.000 0.986 464 N HN 0.735 nan 8.380 nan 0.000 0.429 465 I N -2.519 118.055 120.570 0.008 0.000 3.419 465 I HA 0.136 4.304 4.170 -0.004 0.000 0.286 465 I C -0.019 176.118 176.117 0.034 0.000 1.268 465 I CA 0.142 61.450 61.300 0.014 0.000 1.414 465 I CB 0.132 38.134 38.000 0.003 0.000 1.074 465 I HN -0.191 nan 8.210 nan 0.000 0.457 466 R N 2.723 123.248 120.500 0.041 0.000 2.229 466 R HA 0.448 4.785 4.340 -0.004 0.000 0.328 466 R C -2.336 174.029 176.300 0.109 0.000 1.009 466 R CA -1.803 54.336 56.100 0.064 0.000 0.864 466 R CB 0.496 30.819 30.300 0.038 0.000 1.085 466 R HN 0.055 nan 8.270 nan 0.000 0.453 467 P HA -0.103 nan 4.420 nan 0.000 0.264 467 P C -0.740 176.737 177.300 0.295 0.000 1.193 467 P CA 0.283 63.531 63.100 0.247 0.000 0.763 467 P CB 0.400 32.316 31.700 0.359 0.000 0.810 468 H N 5.312 124.509 119.070 0.211 0.000 2.683 468 H HA 0.094 4.648 4.556 -0.004 0.000 0.339 468 H C -1.494 174.022 175.328 0.314 0.000 1.081 468 H CA -1.747 54.422 56.048 0.202 0.000 1.432 468 H CB 0.968 30.822 29.762 0.153 0.000 1.462 468 H HN 0.254 nan 8.280 nan 0.000 0.557 469 P HA -0.190 nan 4.420 nan 0.000 0.217 469 P C 1.037 178.618 177.300 0.468 0.000 1.148 469 P CA 1.210 64.501 63.100 0.319 0.000 0.828 469 P CB -0.119 31.654 31.700 0.122 0.000 0.783 470 Y N 0.629 121.195 120.300 0.443 0.000 2.509 470 Y HA -0.081 4.466 4.550 -0.004 0.000 0.293 470 Y C 1.951 177.878 175.900 0.046 0.000 1.133 470 Y CA 1.080 59.284 58.100 0.174 0.000 1.283 470 Y CB -0.463 38.009 38.460 0.019 0.000 1.001 470 Y HN 0.031 nan 8.280 nan 0.000 0.555 471 E N -1.012 119.285 120.200 0.162 0.000 2.204 471 E HA -0.193 4.155 4.350 -0.004 0.000 0.195 471 E C 1.556 178.067 176.600 -0.147 0.000 0.990 471 E CA 1.212 57.607 56.400 -0.008 0.000 0.821 471 E CB -0.258 29.531 29.700 0.148 0.000 0.750 471 E HN 0.487 nan 8.360 nan 0.000 0.477 472 F N 0.402 120.356 119.950 0.007 0.000 2.234 472 F HA -0.005 4.520 4.527 -0.004 0.000 0.296 472 F C 2.379 178.128 175.800 -0.086 0.000 1.089 472 F CA 0.669 58.688 58.000 0.032 0.000 1.343 472 F CB -0.223 38.809 39.000 0.053 0.000 1.040 472 F HN 0.004 nan 8.300 nan 0.000 0.498 473 A N 0.270 123.040 122.820 -0.084 0.000 1.902 473 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 473 A C 2.152 179.494 177.584 -0.402 0.000 1.181 473 A CA 1.517 53.381 52.037 -0.288 0.000 0.623 473 A CB -0.979 17.694 19.000 -0.544 0.000 0.818 473 A HN 0.399 nan 8.150 nan 0.000 0.443 474 L N -2.888 117.952 121.223 -0.639 0.000 2.162 474 L HA -0.045 4.293 4.340 -0.004 0.000 0.205 474 L C 1.722 178.266 176.870 -0.543 0.000 1.086 474 L CA 0.937 55.309 54.840 -0.779 0.000 0.778 474 L CB -0.124 41.114 42.059 -1.370 0.000 0.928 474 L HN 0.514 nan 8.230 nan 0.000 0.446 475 Y N -4.063 116.174 120.300 -0.106 0.000 2.471 475 Y HA 0.080 4.628 4.550 -0.004 0.000 0.249 475 Y C 1.759 177.614 175.900 -0.075 0.000 1.116 475 Y CA -1.308 56.729 58.100 -0.105 0.000 1.240 475 Y CB -0.627 37.736 38.460 -0.161 0.000 1.251 475 Y HN -0.037 nan 8.280 nan 0.000 0.527 476 Y N 2.715 123.012 120.300 -0.004 0.000 2.193 476 Y HA -0.258 4.290 4.550 -0.004 0.000 0.285 476 Y C 1.606 177.521 175.900 0.025 0.000 1.166 476 Y CA 2.222 60.334 58.100 0.020 0.000 1.181 476 Y CB 0.030 38.539 38.460 0.082 0.000 0.976 476 Y HN 0.241 nan 8.280 nan 0.000 0.520 477 D N -0.060 120.404 120.400 0.106 0.000 2.358 477 D HA 0.045 4.682 4.640 -0.004 0.000 0.224 477 D C 0.625 176.925 176.300 -0.000 0.000 1.123 477 D CA 0.459 54.486 54.000 0.046 0.000 0.833 477 D CB -1.356 39.509 40.800 0.109 0.000 0.946 477 D HN 0.218 nan 8.370 nan 0.000 0.505 478 V N 0.000 119.907 119.914 -0.011 0.000 2.409 478 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 478 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 478 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556