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 2p2d_1_C DATA FIRST_RESID 2 DATA SEQUENCE QKKSIYVAYT GGTIGMQRSE QGYIPVSGHL QRQLALMPEF HRPEMPDFTI DATA SEQUENCE HEYTPLMDSS DMTPEDWQHI AEDIKAHYDD YDGFVILHGT DTMAYTASAL DATA SEQUENCE SFMLENLGKP VIVTGSQIPL AELRSDGQIN LLNALYVAAN YPINEVTLFF DATA SEQUENCE NNRLYRGNRT TKAHADGFDA FASPNLPPLL EAGIHIRRLN TPPAPHGEGE DATA SEQUENCE LIVHPITPQP IGVVTIYPGI SADVVRNFLR QPVKALILRS YGVGNAPQNK DATA SEQUENCE AFLQELQEAS DRGIVVVNLT QCMSGKVNMX XXXXGNALAH AGVIGGADMT DATA SEQUENCE VEATLTKLHY LLSQELDTET IRKAMSQNLR GELTPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.983 176.000 -0.029 0.000 1.003 2 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 2 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 3 K N 1.439 121.826 120.400 -0.021 0.000 2.319 3 K HA 0.215 4.534 4.320 -0.002 0.000 0.265 3 K C -0.313 176.272 176.600 -0.024 0.000 1.000 3 K CA -0.221 56.057 56.287 -0.016 0.000 0.943 3 K CB 0.411 32.914 32.500 0.004 0.000 0.950 3 K HN 0.241 nan 8.250 nan 0.000 0.485 4 K N 0.970 121.354 120.400 -0.026 0.000 2.219 4 K HA 0.065 4.384 4.320 -0.002 0.000 0.258 4 K C 0.091 176.692 176.600 0.002 0.000 1.008 4 K CA 0.051 56.319 56.287 -0.033 0.000 0.928 4 K CB 1.177 33.645 32.500 -0.052 0.000 0.983 4 K HN 0.463 nan 8.250 nan 0.000 0.484 5 S N 2.368 118.072 115.700 0.008 0.000 2.647 5 S HA 0.485 4.953 4.470 -0.002 0.000 0.300 5 S C -0.840 173.862 174.600 0.171 0.000 1.129 5 S CA -0.869 57.384 58.200 0.090 0.000 1.029 5 S CB 0.407 63.618 63.200 0.017 0.000 1.007 5 S HN 0.324 nan 8.310 nan 0.000 0.484 6 I N 4.603 125.295 120.570 0.203 0.000 2.441 6 I HA 0.342 4.510 4.170 -0.002 0.000 0.295 6 I C -0.618 175.515 176.117 0.026 0.000 0.994 6 I CA -0.822 60.520 61.300 0.070 0.000 1.144 6 I CB 1.345 39.361 38.000 0.027 0.000 1.314 6 I HN 0.754 nan 8.210 nan 0.000 0.445 7 Y N 5.932 125.945 120.300 -0.479 0.000 2.326 7 Y HA 0.461 5.009 4.550 -0.003 0.000 0.337 7 Y C -0.434 175.359 175.900 -0.179 0.000 1.023 7 Y CA -0.421 57.299 58.100 -0.633 0.000 1.143 7 Y CB 1.252 39.111 38.460 -1.001 0.000 1.183 7 Y HN 0.265 nan 8.280 nan 0.000 0.485 8 V N 6.602 126.238 119.914 -0.463 0.000 2.328 8 V HA 0.570 4.689 4.120 -0.002 0.000 0.278 8 V C -0.142 175.756 176.094 -0.327 0.000 1.021 8 V CA -0.787 61.357 62.300 -0.260 0.000 0.838 8 V CB 0.876 32.600 31.823 -0.165 0.000 0.999 8 V HN 0.933 nan 8.190 nan 0.000 0.447 9 A N 5.185 127.946 122.820 -0.098 0.000 2.316 9 A HA 0.436 4.755 4.320 -0.002 0.000 0.311 9 A C -0.526 177.033 177.584 -0.041 0.000 1.339 9 A CA -0.327 51.725 52.037 0.026 0.000 0.960 9 A CB -0.181 18.960 19.000 0.235 0.000 1.152 9 A HN 0.934 nan 8.150 nan 0.000 0.547 10 Y N 4.055 124.240 120.300 -0.192 0.000 2.650 10 Y HA 0.211 4.760 4.550 -0.003 0.000 0.343 10 Y C 1.527 177.203 175.900 -0.373 0.000 1.078 10 Y CA 0.022 57.997 58.100 -0.208 0.000 1.356 10 Y CB 0.571 38.962 38.460 -0.115 0.000 1.204 10 Y HN 0.787 nan 8.280 nan 0.000 0.508 11 T N 0.935 115.135 114.554 -0.590 0.000 2.985 11 T HA 0.441 4.789 4.350 -0.002 0.000 0.266 11 T C 0.858 175.213 174.700 -0.574 0.000 1.076 11 T CA 0.727 62.288 62.100 -0.898 0.000 1.135 11 T CB 0.148 68.563 68.868 -0.755 0.000 0.890 11 T HN 0.830 nan 8.240 nan 0.000 0.480 12 G N -1.168 107.354 108.800 -0.463 0.000 2.352 12 G HA2 0.513 4.471 3.960 -0.002 0.000 0.283 12 G HA3 0.513 4.471 3.960 -0.002 0.000 0.283 12 G C -0.210 174.688 174.900 -0.002 0.000 1.308 12 G CA -0.227 44.683 45.100 -0.316 0.000 0.892 12 G HN 1.603 nan 8.290 nan 0.000 0.504 13 G N -2.612 106.214 108.800 0.043 0.000 2.617 13 G HA2 0.372 4.331 3.960 -0.002 0.000 0.686 13 G HA3 0.372 4.331 3.960 -0.002 0.000 0.686 13 G C 0.747 175.734 174.900 0.146 0.000 1.214 13 G CA 0.481 45.650 45.100 0.114 0.000 0.796 13 G HN 1.706 nan 8.290 nan 0.000 0.654 14 T N 1.183 115.804 114.554 0.111 0.000 2.737 14 T HA -0.212 4.137 4.350 -0.002 0.000 0.269 14 T C 2.510 177.201 174.700 -0.014 0.000 1.040 14 T CA 1.825 63.947 62.100 0.038 0.000 1.142 14 T CB -0.219 68.668 68.868 0.032 0.000 0.861 14 T HN 0.707 nan 8.240 nan 0.000 0.456 15 I N 0.832 121.423 120.570 0.036 0.000 2.236 15 I HA -0.194 3.975 4.170 -0.002 0.000 0.249 15 I C 2.093 178.154 176.117 -0.093 0.000 1.102 15 I CA 1.613 62.898 61.300 -0.025 0.000 1.365 15 I CB -0.157 37.841 38.000 -0.004 0.000 1.051 15 I HN 0.351 nan 8.210 nan 0.000 0.420 16 G N -0.280 108.497 108.800 -0.038 0.000 3.233 16 G HA2 0.262 4.221 3.960 -0.002 0.000 0.234 16 G HA3 0.262 4.221 3.960 -0.002 0.000 0.234 16 G C 0.585 175.603 174.900 0.197 0.000 1.137 16 G CA -0.452 44.598 45.100 -0.083 0.000 0.763 16 G HN 0.169 nan 8.290 nan 0.000 0.549 17 M N 0.210 119.892 119.600 0.135 0.000 2.163 17 M HA 0.306 4.784 4.480 -0.002 0.000 0.305 17 M C 0.220 176.551 176.300 0.052 0.000 1.166 17 M CA 0.179 55.546 55.300 0.112 0.000 1.132 17 M CB 0.871 33.510 32.600 0.065 0.000 1.413 17 M HN -0.033 nan 8.290 nan 0.000 0.478 18 Q N 0.613 120.384 119.800 -0.049 0.000 2.306 18 Q HA 0.423 4.761 4.340 -0.002 0.000 0.265 18 Q C -0.897 175.158 176.000 0.092 0.000 1.022 18 Q CA -0.695 55.016 55.803 -0.153 0.000 0.853 18 Q CB 2.488 31.016 28.738 -0.349 0.000 1.327 18 Q HN 0.482 nan 8.270 nan 0.000 0.449 19 R N 0.872 121.460 120.500 0.147 0.000 2.441 19 R HA 0.525 4.864 4.340 -0.002 0.000 0.284 19 R C -0.777 175.583 176.300 0.099 0.000 1.070 19 R CA 0.415 56.673 56.100 0.264 0.000 1.047 19 R CB 0.541 30.995 30.300 0.258 0.000 1.016 19 R HN 0.819 nan 8.270 nan 0.000 0.477 20 S N 1.294 117.029 115.700 0.059 0.000 2.671 20 S HA 0.426 4.895 4.470 -0.002 0.000 0.277 20 S C 0.660 175.252 174.600 -0.013 0.000 1.165 20 S CA -0.164 58.045 58.200 0.015 0.000 0.822 20 S CB 0.906 64.113 63.200 0.012 0.000 1.150 20 S HN 0.636 nan 8.310 nan 0.000 0.479 21 E N -0.548 119.644 120.200 -0.012 0.000 2.153 21 E HA 0.046 4.394 4.350 -0.002 0.000 0.194 21 E C 2.164 178.744 176.600 -0.034 0.000 0.988 21 E CA 2.420 58.807 56.400 -0.021 0.000 0.811 21 E CB -1.549 28.144 29.700 -0.012 0.000 0.746 21 E HN 1.206 nan 8.360 nan 0.000 0.466 22 Q N -0.694 119.089 119.800 -0.029 0.000 2.311 22 Q HA 0.468 4.806 4.340 -0.002 0.000 0.203 22 Q C 1.706 177.670 176.000 -0.060 0.000 0.954 22 Q CA 1.942 57.725 55.803 -0.033 0.000 0.885 22 Q CB 0.032 28.760 28.738 -0.017 0.000 0.963 22 Q HN 1.597 nan 8.270 nan 0.000 0.471 23 G N -2.232 106.518 108.800 -0.084 0.000 2.291 23 G HA2 0.159 4.118 3.960 -0.002 0.000 0.249 23 G HA3 0.159 4.118 3.960 -0.002 0.000 0.249 23 G C -1.114 173.720 174.900 -0.109 0.000 1.340 23 G CA -0.463 44.528 45.100 -0.182 0.000 1.017 23 G HN 0.446 nan 8.290 nan 0.000 0.470 24 Y N 0.909 121.222 120.300 0.021 0.000 2.335 24 Y HA 0.561 5.110 4.550 -0.003 0.000 0.331 24 Y C 1.152 177.063 175.900 0.018 0.000 1.094 24 Y CA -0.388 57.726 58.100 0.023 0.000 1.253 24 Y CB 0.964 39.450 38.460 0.043 0.000 1.203 24 Y HN 0.614 nan 8.280 nan 0.000 0.508 25 I N 2.503 123.179 120.570 0.178 0.000 2.608 25 I HA 0.596 4.764 4.170 -0.002 0.000 0.295 25 I C -2.915 173.245 176.117 0.071 0.000 1.049 25 I CA -3.053 58.303 61.300 0.093 0.000 1.063 25 I CB 2.401 40.430 38.000 0.048 0.000 1.248 25 I HN 0.234 nan 8.210 nan 0.000 0.424 26 P HA 0.198 nan 4.420 nan 0.000 0.276 26 P C -0.828 176.505 177.300 0.055 0.000 1.235 26 P CA -0.167 62.976 63.100 0.072 0.000 0.772 26 P CB 1.724 33.451 31.700 0.045 0.000 0.871 27 V N 2.630 122.592 119.914 0.081 0.000 2.482 27 V HA 0.156 4.275 4.120 -0.002 0.000 0.295 27 V C 0.591 176.763 176.094 0.131 0.000 1.026 27 V CA -0.659 61.682 62.300 0.067 0.000 0.856 27 V CB 1.688 33.508 31.823 -0.005 0.000 1.001 27 V HN 0.605 nan 8.190 nan 0.000 0.424 28 S N 3.751 119.509 115.700 0.097 0.000 2.544 28 S HA 0.379 4.848 4.470 -0.002 0.000 0.290 28 S C 1.425 176.103 174.600 0.129 0.000 1.276 28 S CA 1.221 59.484 58.200 0.106 0.000 1.075 28 S CB 0.111 63.352 63.200 0.068 0.000 0.849 28 S HN 2.023 nan 8.310 nan 0.000 0.494 29 G N 3.942 112.834 108.800 0.152 0.000 2.184 29 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.264 29 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.264 29 G C 0.814 175.793 174.900 0.131 0.000 0.975 29 G CA 0.819 45.996 45.100 0.128 0.000 0.642 29 G HN 0.911 nan 8.290 nan 0.000 0.536 30 H N 0.070 119.178 119.070 0.064 0.000 2.293 30 H HA -0.041 4.514 4.556 -0.003 0.000 0.300 30 H C 2.705 178.024 175.328 -0.016 0.000 1.082 30 H CA 1.761 57.827 56.048 0.029 0.000 1.308 30 H CB -0.016 29.768 29.762 0.037 0.000 1.375 30 H HN 0.507 nan 8.280 nan 0.000 0.495 31 L N 1.484 122.592 121.223 -0.192 0.000 2.042 31 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 31 L C 2.377 179.082 176.870 -0.275 0.000 1.076 31 L CA 1.758 56.375 54.840 -0.371 0.000 0.749 31 L CB -0.542 41.218 42.059 -0.498 0.000 0.893 31 L HN 0.280 nan 8.230 nan 0.000 0.432 32 Q N -0.875 118.849 119.800 -0.126 0.000 2.119 32 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 32 Q C 2.390 178.357 176.000 -0.055 0.000 0.972 32 Q CA 1.684 57.454 55.803 -0.056 0.000 0.847 32 Q CB -0.265 28.481 28.738 0.014 0.000 0.903 32 Q HN 0.426 nan 8.270 nan 0.000 0.433 33 R N -0.090 120.370 120.500 -0.067 0.000 2.066 33 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 33 R C 2.191 178.444 176.300 -0.079 0.000 1.131 33 R CA 1.192 57.266 56.100 -0.043 0.000 0.955 33 R CB 0.100 30.400 30.300 -0.000 0.000 0.851 33 R HN 0.195 nan 8.270 nan 0.000 0.432 34 Q N 0.244 119.930 119.800 -0.190 0.000 2.079 34 Q HA -0.112 4.227 4.340 -0.002 0.000 0.200 34 Q C 2.190 178.109 176.000 -0.135 0.000 0.974 34 Q CA 1.258 56.947 55.803 -0.190 0.000 0.840 34 Q CB -0.071 28.454 28.738 -0.354 0.000 0.898 34 Q HN 0.402 nan 8.270 nan 0.000 0.430 35 L N 0.003 121.119 121.223 -0.177 0.000 2.201 35 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 35 L C 2.208 179.162 176.870 0.140 0.000 1.105 35 L CA 0.858 55.600 54.840 -0.163 0.000 0.775 35 L CB -0.440 41.473 42.059 -0.243 0.000 0.913 35 L HN 0.081 nan 8.230 nan 0.000 0.440 36 A N -0.460 122.430 122.820 0.117 0.000 2.119 36 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 36 A C 1.998 179.635 177.584 0.089 0.000 1.153 36 A CA 0.894 53.008 52.037 0.128 0.000 0.692 36 A CB -0.316 18.691 19.000 0.011 0.000 0.799 36 A HN 0.423 nan 8.150 nan 0.000 0.458 37 L N -1.204 120.070 121.223 0.086 0.000 2.607 37 L HA 0.272 4.610 4.340 -0.002 0.000 0.228 37 L C 0.199 177.139 176.870 0.118 0.000 1.123 37 L CA -0.064 54.817 54.840 0.069 0.000 0.890 37 L CB -0.030 42.050 42.059 0.034 0.000 1.103 37 L HN 0.311 nan 8.230 nan 0.000 0.468 38 M N 1.719 121.440 119.600 0.200 0.000 2.103 38 M HA 0.231 4.710 4.480 -0.002 0.000 0.350 38 M C -1.423 175.091 176.300 0.355 0.000 1.100 38 M CA -1.675 53.776 55.300 0.251 0.000 1.042 38 M CB 1.365 34.142 32.600 0.295 0.000 1.368 38 M HN -0.251 nan 8.290 nan 0.000 0.404 39 P HA -0.258 nan 4.420 nan 0.000 0.217 39 P C 0.893 178.294 177.300 0.169 0.000 1.148 39 P CA 1.621 64.860 63.100 0.232 0.000 0.828 39 P CB -0.126 31.644 31.700 0.116 0.000 0.783 40 E N -0.011 120.230 120.200 0.069 0.000 2.209 40 E HA -0.184 4.164 4.350 -0.002 0.000 0.196 40 E C 1.610 178.079 176.600 -0.219 0.000 0.993 40 E CA 1.091 57.424 56.400 -0.110 0.000 0.819 40 E CB -1.290 28.269 29.700 -0.235 0.000 0.745 40 E HN 0.274 nan 8.360 nan 0.000 0.477 41 F N 0.640 120.528 119.950 -0.104 0.000 2.748 41 F HA 0.074 4.600 4.527 -0.003 0.000 0.299 41 F C 1.092 176.713 175.800 -0.298 0.000 1.154 41 F CA 0.736 58.611 58.000 -0.208 0.000 1.446 41 F CB 0.009 38.845 39.000 -0.274 0.000 1.112 41 F HN 0.110 nan 8.300 nan 0.000 0.584 42 H N -1.805 117.401 119.070 0.226 0.000 2.581 42 H HA 0.283 4.838 4.556 -0.002 0.000 0.275 42 H C 0.439 175.812 175.328 0.075 0.000 1.126 42 H CA -0.363 55.770 56.048 0.142 0.000 1.097 42 H CB 0.294 30.117 29.762 0.101 0.000 1.626 42 H HN -0.076 nan 8.280 nan 0.000 0.565 43 R N 0.942 121.509 120.500 0.111 0.000 2.615 43 R HA 0.076 4.415 4.340 -0.002 0.000 0.270 43 R C -1.500 174.838 176.300 0.063 0.000 1.081 43 R CA -1.562 54.577 56.100 0.064 0.000 1.154 43 R CB 0.362 30.667 30.300 0.009 0.000 1.063 43 R HN 0.074 nan 8.270 nan 0.000 0.519 44 P HA -0.161 nan 4.420 nan 0.000 0.218 44 P C 0.109 177.442 177.300 0.054 0.000 1.148 44 P CA 1.332 64.458 63.100 0.044 0.000 0.822 44 P CB 0.287 32.005 31.700 0.030 0.000 0.784 45 E N -2.006 118.231 120.200 0.061 0.000 2.358 45 E HA -0.000 4.348 4.350 -0.002 0.000 0.195 45 E C 0.729 177.432 176.600 0.172 0.000 1.010 45 E CA 0.621 57.087 56.400 0.111 0.000 0.856 45 E CB -0.315 29.444 29.700 0.097 0.000 0.795 45 E HN 0.214 nan 8.360 nan 0.000 0.504 46 M N 1.480 121.152 119.600 0.120 0.000 2.314 46 M HA 0.292 4.771 4.480 -0.002 0.000 0.342 46 M C -2.262 174.115 176.300 0.128 0.000 1.171 46 M CA -2.711 52.673 55.300 0.141 0.000 1.098 46 M CB 0.604 33.257 32.600 0.088 0.000 1.559 46 M HN -0.168 nan 8.290 nan 0.000 0.459 47 P HA 0.151 nan 4.420 nan 0.000 0.276 47 P C -0.827 176.592 177.300 0.198 0.000 1.252 47 P CA -0.351 62.820 63.100 0.119 0.000 0.802 47 P CB 0.804 32.553 31.700 0.082 0.000 1.035 48 D N 0.325 120.803 120.400 0.130 0.000 2.339 48 D HA 0.368 5.007 4.640 -0.002 0.000 0.245 48 D C -0.049 176.369 176.300 0.196 0.000 1.115 48 D CA 0.661 54.711 54.000 0.083 0.000 0.917 48 D CB 0.215 41.031 40.800 0.025 0.000 1.192 48 D HN 0.320 nan 8.370 nan 0.000 0.428 49 F N -2.180 117.816 119.950 0.077 0.000 2.645 49 F HA 0.559 5.085 4.527 -0.002 0.000 0.310 49 F C -0.922 174.918 175.800 0.068 0.000 1.102 49 F CA -0.907 57.131 58.000 0.063 0.000 0.952 49 F CB 1.369 40.371 39.000 0.003 0.000 1.326 49 F HN -0.048 nan 8.300 nan 0.000 0.456 50 T N 3.172 117.859 114.554 0.222 0.000 2.848 50 T HA 0.620 4.969 4.350 -0.002 0.000 0.285 50 T C -0.643 174.047 174.700 -0.018 0.000 0.995 50 T CA -0.415 61.746 62.100 0.102 0.000 0.970 50 T CB 1.395 70.396 68.868 0.221 0.000 0.976 50 T HN 0.577 nan 8.240 nan 0.000 0.441 51 I N 2.998 123.584 120.570 0.026 0.000 2.336 51 I HA 0.289 4.458 4.170 -0.002 0.000 0.292 51 I C 0.291 176.413 176.117 0.010 0.000 0.991 51 I CA -0.696 60.595 61.300 -0.014 0.000 1.227 51 I CB 1.035 39.078 38.000 0.071 0.000 1.366 51 I HN 0.631 nan 8.210 nan 0.000 0.466 52 H N 7.038 125.995 119.070 -0.188 0.000 2.638 52 H HA 0.274 4.828 4.556 -0.003 0.000 0.303 52 H C -0.727 174.697 175.328 0.161 0.000 1.034 52 H CA -0.658 55.366 56.048 -0.040 0.000 1.225 52 H CB 0.989 30.699 29.762 -0.086 0.000 1.394 52 H HN 0.641 nan 8.280 nan 0.000 0.477 53 E N 5.392 125.687 120.200 0.157 0.000 2.229 53 E HA 0.050 4.399 4.350 -0.002 0.000 0.283 53 E C -0.854 175.712 176.600 -0.056 0.000 1.030 53 E CA -0.692 55.765 56.400 0.093 0.000 0.836 53 E CB 0.613 30.419 29.700 0.178 0.000 1.068 53 E HN 0.489 nan 8.360 nan 0.000 0.401 54 Y N 2.139 122.183 120.300 -0.426 0.000 2.397 54 Y HA 0.110 4.659 4.550 -0.003 0.000 0.335 54 Y C 0.649 176.428 175.900 -0.201 0.000 1.213 54 Y CA -0.359 57.533 58.100 -0.347 0.000 1.391 54 Y CB 1.395 39.671 38.460 -0.306 0.000 1.293 54 Y HN 0.427 nan 8.280 nan 0.000 0.557 55 T N 2.801 117.339 114.554 -0.026 0.000 2.930 55 T HA 0.570 4.918 4.350 -0.002 0.000 0.313 55 T C -2.299 172.392 174.700 -0.016 0.000 1.019 55 T CA -1.515 60.574 62.100 -0.017 0.000 1.004 55 T CB 0.992 69.856 68.868 -0.007 0.000 0.987 55 T HN 0.400 nan 8.240 nan 0.000 0.456 56 P HA 0.525 nan 4.420 nan 0.000 0.278 56 P C -0.698 176.586 177.300 -0.027 0.000 1.266 56 P CA -0.896 62.197 63.100 -0.012 0.000 0.807 56 P CB 0.725 32.419 31.700 -0.009 0.000 1.094 57 L N 0.577 121.752 121.223 -0.080 0.000 2.380 57 L HA 0.257 4.595 4.340 -0.002 0.000 0.273 57 L C 0.652 177.453 176.870 -0.114 0.000 1.138 57 L CA 0.263 55.000 54.840 -0.172 0.000 0.832 57 L CB -0.291 41.633 42.059 -0.225 0.000 1.124 57 L HN 0.418 nan 8.230 nan 0.000 0.454 58 M N 3.111 122.625 119.600 -0.144 0.000 2.363 58 M HA 0.260 4.738 4.480 -0.002 0.000 0.343 58 M C -0.160 176.077 176.300 -0.105 0.000 1.165 58 M CA -0.548 54.690 55.300 -0.104 0.000 1.046 58 M CB 1.511 34.050 32.600 -0.102 0.000 1.648 58 M HN 0.461 nan 8.290 nan 0.000 0.452 59 D N 1.373 121.739 120.400 -0.057 0.000 2.295 59 D HA 0.089 4.728 4.640 -0.002 0.000 0.248 59 D C 0.921 177.199 176.300 -0.036 0.000 1.154 59 D CA 0.030 54.012 54.000 -0.029 0.000 0.857 59 D CB 1.307 42.104 40.800 -0.005 0.000 1.117 59 D HN 0.784 nan 8.370 nan 0.000 0.468 60 S N 2.176 117.859 115.700 -0.028 0.000 2.440 60 S HA -0.225 4.243 4.470 -0.002 0.000 0.238 60 S C 1.769 176.408 174.600 0.064 0.000 1.010 60 S CA 1.493 59.704 58.200 0.018 0.000 0.972 60 S CB -0.315 62.975 63.200 0.150 0.000 0.774 60 S HN 0.463 nan 8.310 nan 0.000 0.501 61 S N 0.765 116.489 115.700 0.039 0.000 2.522 61 S HA 0.043 4.512 4.470 -0.002 0.000 0.227 61 S C 0.919 175.512 174.600 -0.012 0.000 0.986 61 S CA 0.549 58.761 58.200 0.020 0.000 0.929 61 S CB -0.245 62.964 63.200 0.015 0.000 0.769 61 S HN 0.492 nan 8.310 nan 0.000 0.529 62 D N 0.809 121.198 120.400 -0.017 0.000 2.349 62 D HA 0.287 4.925 4.640 -0.002 0.000 0.214 62 D C 0.343 176.610 176.300 -0.055 0.000 1.063 62 D CA 0.110 54.089 54.000 -0.036 0.000 0.847 62 D CB 0.048 40.831 40.800 -0.028 0.000 0.933 62 D HN 0.466 nan 8.370 nan 0.000 0.513 63 M N 0.583 120.155 119.600 -0.046 0.000 2.240 63 M HA 0.116 4.595 4.480 -0.002 0.000 0.333 63 M C 0.855 177.037 176.300 -0.197 0.000 1.110 63 M CA 0.500 55.754 55.300 -0.076 0.000 1.173 63 M CB 0.995 33.611 32.600 0.026 0.000 1.458 63 M HN -0.098 nan 8.290 nan 0.000 0.458 64 T N -1.520 112.836 114.554 -0.330 0.000 2.864 64 T HA 0.483 4.831 4.350 -0.002 0.000 0.289 64 T C -2.530 171.598 174.700 -0.952 0.000 1.082 64 T CA -1.704 60.080 62.100 -0.526 0.000 1.009 64 T CB 1.564 70.235 68.868 -0.328 0.000 1.234 64 T HN 0.288 nan 8.240 nan 0.000 0.526 65 P HA 0.025 nan 4.420 nan 0.000 0.225 65 P C 1.081 178.086 177.300 -0.492 0.000 1.148 65 P CA 0.855 63.230 63.100 -1.209 0.000 0.779 65 P CB 0.060 31.336 31.700 -0.706 0.000 0.780 66 E N -0.565 119.385 120.200 -0.416 0.000 2.150 66 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 66 E C 1.302 177.571 176.600 -0.551 0.000 0.985 66 E CA 0.829 56.993 56.400 -0.393 0.000 0.814 66 E CB -0.354 29.157 29.700 -0.316 0.000 0.752 66 E HN 0.381 nan 8.360 nan 0.000 0.466 67 D N -0.086 120.112 120.400 -0.336 0.000 2.183 67 D HA -0.120 4.519 4.640 -0.002 0.000 0.203 67 D C 1.656 178.050 176.300 0.157 0.000 0.969 67 D CA 0.617 54.578 54.000 -0.066 0.000 0.842 67 D CB -0.082 40.725 40.800 0.011 0.000 0.957 67 D HN 0.286 nan 8.370 nan 0.000 0.484 68 W N 1.627 122.934 121.300 0.012 0.000 2.358 68 W HA -0.099 4.558 4.660 -0.006 0.000 0.303 68 W C 2.501 179.062 176.519 0.069 0.000 1.208 68 W CA 0.268 57.651 57.345 0.062 0.000 1.274 68 W CB -1.315 28.173 29.460 0.046 0.000 1.138 68 W HN 0.078 nan 8.180 nan 0.000 0.515 69 Q N -0.142 119.791 119.800 0.222 0.000 2.084 69 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 69 Q C 2.022 178.148 176.000 0.210 0.000 0.978 69 Q CA 2.220 58.116 55.803 0.154 0.000 0.844 69 Q CB -0.901 27.858 28.738 0.035 0.000 0.898 69 Q HN 0.473 nan 8.270 nan 0.000 0.426 70 H N -0.809 118.375 119.070 0.190 0.000 2.352 70 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 70 H C 2.008 177.494 175.328 0.264 0.000 1.097 70 H CA 1.236 57.398 56.048 0.190 0.000 1.311 70 H CB -0.004 29.868 29.762 0.184 0.000 1.377 70 H HN 0.253 nan 8.280 nan 0.000 0.504 71 I N 0.646 121.487 120.570 0.452 0.000 2.226 71 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 71 I C 2.782 179.070 176.117 0.285 0.000 1.100 71 I CA 0.850 62.401 61.300 0.418 0.000 1.374 71 I CB -0.267 37.934 38.000 0.336 0.000 1.057 71 I HN 0.300 nan 8.210 nan 0.000 0.413 72 A N 0.358 123.311 122.820 0.221 0.000 1.933 72 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 72 A C 2.195 179.843 177.584 0.108 0.000 1.175 72 A CA 1.628 53.742 52.037 0.129 0.000 0.628 72 A CB -0.538 18.536 19.000 0.122 0.000 0.814 72 A HN 0.451 nan 8.150 nan 0.000 0.444 73 E N -0.647 119.647 120.200 0.156 0.000 2.106 73 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 73 E C 1.618 178.297 176.600 0.130 0.000 0.984 73 E CA 0.975 57.449 56.400 0.123 0.000 0.806 73 E CB -0.125 29.664 29.700 0.149 0.000 0.750 73 E HN 0.600 nan 8.360 nan 0.000 0.458 74 D N 0.829 121.361 120.400 0.220 0.000 2.117 74 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 74 D C 1.835 178.300 176.300 0.275 0.000 0.982 74 D CA 0.867 55.063 54.000 0.326 0.000 0.828 74 D CB -0.027 41.069 40.800 0.494 0.000 0.967 74 D HN 0.107 nan 8.370 nan 0.000 0.464 75 I N 0.216 120.865 120.570 0.132 0.000 2.179 75 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 75 I C 2.546 178.600 176.117 -0.105 0.000 1.088 75 I CA 0.966 62.187 61.300 -0.131 0.000 1.357 75 I CB -0.241 37.600 38.000 -0.264 0.000 1.051 75 I HN 0.019 nan 8.210 nan 0.000 0.409 76 K N 1.285 121.653 120.400 -0.052 0.000 2.057 76 K HA -0.191 4.127 4.320 -0.002 0.000 0.207 76 K C 2.177 178.773 176.600 -0.006 0.000 1.049 76 K CA 1.536 57.792 56.287 -0.052 0.000 0.931 76 K CB -0.109 32.356 32.500 -0.059 0.000 0.714 76 K HN 0.299 nan 8.250 nan 0.000 0.440 77 A N 0.244 123.038 122.820 -0.044 0.000 1.972 77 A HA -0.148 4.170 4.320 -0.002 0.000 0.219 77 A C 1.111 178.496 177.584 -0.332 0.000 1.169 77 A CA 1.552 53.469 52.037 -0.200 0.000 0.635 77 A CB -0.535 18.285 19.000 -0.299 0.000 0.810 77 A HN 0.495 nan 8.150 nan 0.000 0.446 78 H N -3.950 115.123 119.070 0.004 0.000 2.652 78 H HA 0.199 4.753 4.556 -0.003 0.000 0.274 78 H C 1.247 176.787 175.328 0.352 0.000 1.021 78 H CA 0.005 56.099 56.048 0.076 0.000 1.187 78 H CB -0.098 29.453 29.762 -0.352 0.000 1.505 78 H HN 0.534 nan 8.280 nan 0.000 0.530 79 Y N 2.089 122.536 120.300 0.245 0.000 2.069 79 Y HA -0.306 4.243 4.550 -0.002 0.000 0.278 79 Y C 1.417 177.517 175.900 0.333 0.000 1.175 79 Y CA 1.959 60.263 58.100 0.341 0.000 1.134 79 Y CB -0.045 38.454 38.460 0.066 0.000 0.965 79 Y HN 0.199 nan 8.280 nan 0.000 0.498 80 D N -0.441 120.085 120.400 0.210 0.000 2.312 80 D HA -0.115 4.524 4.640 -0.002 0.000 0.211 80 D C 1.039 177.336 176.300 -0.005 0.000 0.964 80 D CA 1.215 55.251 54.000 0.060 0.000 0.877 80 D CB -0.185 40.667 40.800 0.087 0.000 0.924 80 D HN 0.527 nan 8.370 nan 0.000 0.515 81 D N -1.021 119.403 120.400 0.040 0.000 2.349 81 D HA 0.026 4.664 4.640 -0.002 0.000 0.214 81 D C 0.032 176.060 176.300 -0.452 0.000 1.063 81 D CA 0.171 54.078 54.000 -0.155 0.000 0.847 81 D CB 0.543 41.261 40.800 -0.136 0.000 0.933 81 D HN 0.247 nan 8.370 nan 0.000 0.513 82 Y N -0.065 120.180 120.300 -0.091 0.000 2.605 82 Y HA 0.223 4.772 4.550 -0.002 0.000 0.343 82 Y C 0.902 176.620 175.900 -0.303 0.000 1.036 82 Y CA -1.021 56.948 58.100 -0.219 0.000 1.065 82 Y CB 1.597 39.831 38.460 -0.376 0.000 1.288 82 Y HN -0.334 nan 8.280 nan 0.000 0.481 83 D N 0.420 120.744 120.400 -0.126 0.000 2.350 83 D HA 0.265 4.903 4.640 -0.002 0.000 0.213 83 D C 0.476 176.672 176.300 -0.174 0.000 1.031 83 D CA 0.702 54.617 54.000 -0.142 0.000 0.861 83 D CB 0.929 41.671 40.800 -0.096 0.000 0.926 83 D HN 0.703 nan 8.370 nan 0.000 0.520 84 G N -0.193 108.382 108.800 -0.374 0.000 2.451 84 G HA2 0.467 4.425 3.960 -0.002 0.000 0.292 84 G HA3 0.467 4.425 3.960 -0.002 0.000 0.292 84 G C -1.898 172.572 174.900 -0.716 0.000 1.427 84 G CA -0.879 44.041 45.100 -0.301 0.000 0.792 84 G HN -0.027 nan 8.290 nan 0.000 0.498 85 F N -0.735 119.274 119.950 0.097 0.000 2.578 85 F HA 0.693 5.220 4.527 -0.002 0.000 0.311 85 F C -0.103 175.736 175.800 0.066 0.000 1.094 85 F CA -1.026 57.043 58.000 0.115 0.000 0.923 85 F CB 2.859 41.960 39.000 0.168 0.000 1.230 85 F HN 0.321 nan 8.300 nan 0.000 0.450 86 V N 4.366 124.389 119.914 0.181 0.000 2.531 86 V HA 0.459 4.577 4.120 -0.002 0.000 0.301 86 V C -0.700 175.454 176.094 0.102 0.000 1.034 86 V CA -0.658 61.696 62.300 0.089 0.000 0.865 86 V CB 1.972 33.787 31.823 -0.014 0.000 0.995 86 V HN 0.444 nan 8.190 nan 0.000 0.424 87 I N 5.870 126.501 120.570 0.101 0.000 2.328 87 I HA 0.402 4.570 4.170 -0.002 0.000 0.287 87 I C -0.088 176.083 176.117 0.091 0.000 1.012 87 I CA -0.412 60.946 61.300 0.097 0.000 1.195 87 I CB 1.303 39.371 38.000 0.112 0.000 1.350 87 I HN 0.387 nan 8.210 nan 0.000 0.464 88 L N 6.437 127.707 121.223 0.078 0.000 2.305 88 L HA 0.403 4.741 4.340 -0.002 0.000 0.281 88 L C 0.050 177.025 176.870 0.175 0.000 1.085 88 L CA -0.039 54.874 54.840 0.122 0.000 0.813 88 L CB 0.669 42.792 42.059 0.107 0.000 1.157 88 L HN 0.545 nan 8.230 nan 0.000 0.436 89 H N 1.508 120.619 119.070 0.069 0.000 3.037 89 H HA 0.351 4.905 4.556 -0.002 0.000 0.355 89 H C -0.602 174.782 175.328 0.094 0.000 1.263 89 H CA -0.426 55.655 56.048 0.054 0.000 1.129 89 H CB 2.350 32.133 29.762 0.036 0.000 1.861 89 H HN 0.655 nan 8.280 nan 0.000 0.546 90 G N 0.321 109.244 108.800 0.205 0.000 2.527 90 G HA2 0.181 4.140 3.960 -0.002 0.000 0.248 90 G HA3 0.181 4.140 3.960 -0.002 0.000 0.248 90 G C 1.111 176.229 174.900 0.363 0.000 1.231 90 G CA 0.280 45.518 45.100 0.230 0.000 0.838 90 G HN 0.666 nan 8.290 nan 0.000 0.570 91 T N -0.867 113.848 114.554 0.268 0.000 2.904 91 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 91 T C 1.572 176.430 174.700 0.264 0.000 1.059 91 T CA 1.492 63.768 62.100 0.294 0.000 1.137 91 T CB -0.156 68.840 68.868 0.213 0.000 0.879 91 T HN 0.346 nan 8.240 nan 0.000 0.467 92 D N 2.405 122.909 120.400 0.174 0.000 2.133 92 D HA -0.105 4.534 4.640 -0.002 0.000 0.192 92 D C 2.048 178.473 176.300 0.209 0.000 1.001 92 D CA 2.269 56.346 54.000 0.128 0.000 0.844 92 D CB -0.444 40.414 40.800 0.097 0.000 0.944 92 D HN 0.738 nan 8.370 nan 0.000 0.447 93 T N -3.013 111.720 114.554 0.298 0.000 3.200 93 T HA 0.243 4.592 4.350 -0.002 0.000 0.284 93 T C 1.457 176.338 174.700 0.302 0.000 1.009 93 T CA -0.259 62.080 62.100 0.398 0.000 0.907 93 T CB -0.058 69.019 68.868 0.349 0.000 1.120 93 T HN -0.034 nan 8.240 nan 0.000 0.534 94 M N 1.462 121.142 119.600 0.134 0.000 2.106 94 M HA -0.026 4.453 4.480 -0.002 0.000 0.259 94 M C 2.424 178.590 176.300 -0.223 0.000 1.068 94 M CA 2.167 57.285 55.300 -0.302 0.000 1.100 94 M CB -0.343 32.152 32.600 -0.175 0.000 1.351 94 M HN 0.511 nan 8.290 nan 0.000 0.404 95 A N -0.947 121.863 122.820 -0.017 0.000 1.969 95 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 95 A C 1.678 179.147 177.584 -0.192 0.000 1.169 95 A CA 1.269 53.239 52.037 -0.112 0.000 0.635 95 A CB -1.027 17.940 19.000 -0.055 0.000 0.810 95 A HN 0.639 nan 8.150 nan 0.000 0.445 96 Y N 0.323 120.574 120.300 -0.082 0.000 2.163 96 Y HA -0.146 4.401 4.550 -0.005 0.000 0.288 96 Y C 2.985 178.630 175.900 -0.425 0.000 1.136 96 Y CA 1.967 59.987 58.100 -0.133 0.000 1.147 96 Y CB -0.811 37.713 38.460 0.106 0.000 0.987 96 Y HN 0.262 nan 8.280 nan 0.000 0.509 97 T N -0.155 114.292 114.554 -0.178 0.000 2.708 97 T HA -0.227 4.121 4.350 -0.002 0.000 0.266 97 T C 2.212 176.685 174.700 -0.377 0.000 1.037 97 T CA 1.369 63.232 62.100 -0.395 0.000 1.146 97 T CB -0.677 68.123 68.868 -0.112 0.000 0.865 97 T HN 0.434 nan 8.240 nan 0.000 0.435 98 A N 1.310 123.955 122.820 -0.293 0.000 1.908 98 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 98 A C 2.616 180.040 177.584 -0.266 0.000 1.181 98 A CA 2.076 53.970 52.037 -0.239 0.000 0.627 98 A CB -0.893 17.983 19.000 -0.208 0.000 0.818 98 A HN 0.448 nan 8.150 nan 0.000 0.445 99 S N -0.158 115.374 115.700 -0.280 0.000 2.356 99 S HA -0.028 4.440 4.470 -0.002 0.000 0.223 99 S C 2.356 176.807 174.600 -0.250 0.000 1.032 99 S CA 1.196 59.244 58.200 -0.254 0.000 1.005 99 S CB -0.549 62.556 63.200 -0.158 0.000 0.867 99 S HN 0.815 nan 8.310 nan 0.000 0.449 100 A N 1.635 124.222 122.820 -0.388 0.000 1.883 100 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 100 A C 2.130 179.591 177.584 -0.204 0.000 1.186 100 A CA 1.315 53.113 52.037 -0.398 0.000 0.624 100 A CB -0.872 17.394 19.000 -1.224 0.000 0.822 100 A HN 0.454 nan 8.150 nan 0.000 0.444 101 L N 0.502 121.577 121.223 -0.248 0.000 2.131 101 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 101 L C 3.029 179.786 176.870 -0.188 0.000 1.092 101 L CA 1.549 56.301 54.840 -0.146 0.000 0.759 101 L CB -0.531 41.458 42.059 -0.116 0.000 0.903 101 L HN 0.666 nan 8.230 nan 0.000 0.435 102 S N -0.116 115.397 115.700 -0.312 0.000 2.382 102 S HA -0.173 4.295 4.470 -0.002 0.000 0.228 102 S C 1.783 176.070 174.600 -0.521 0.000 1.027 102 S CA 1.086 59.026 58.200 -0.433 0.000 0.991 102 S CB -0.591 62.247 63.200 -0.603 0.000 0.823 102 S HN 0.309 nan 8.310 nan 0.000 0.469 103 F N 1.367 121.141 119.950 -0.294 0.000 2.270 103 F HA 0.378 4.907 4.527 0.003 0.000 0.295 103 F C 2.528 177.958 175.800 -0.617 0.000 1.087 103 F CA 0.597 58.248 58.000 -0.581 0.000 1.365 103 F CB -0.627 37.949 39.000 -0.707 0.000 1.056 103 F HN 0.140 nan 8.300 nan 0.000 0.506 104 M N -0.323 119.217 119.600 -0.101 0.000 2.229 104 M HA -0.082 4.396 4.480 -0.002 0.000 0.264 104 M C 0.248 176.612 176.300 0.107 0.000 1.063 104 M CA 1.195 56.555 55.300 0.100 0.000 1.114 104 M CB -0.330 32.353 32.600 0.139 0.000 1.387 104 M HN -0.103 nan 8.290 nan 0.000 0.420 105 L N 1.005 122.218 121.223 -0.017 0.000 2.276 105 L HA 0.300 4.638 4.340 -0.002 0.000 0.286 105 L C -0.090 176.765 176.870 -0.025 0.000 1.061 105 L CA -0.315 54.495 54.840 -0.050 0.000 0.807 105 L CB 0.797 42.797 42.059 -0.099 0.000 1.177 105 L HN 0.109 nan 8.230 nan 0.000 0.429 106 E N 3.937 124.140 120.200 0.005 0.000 2.222 106 E HA 0.256 4.605 4.350 -0.002 0.000 0.267 106 E C -0.639 175.965 176.600 0.007 0.000 0.884 106 E CA -0.642 55.791 56.400 0.055 0.000 0.764 106 E CB 1.012 30.837 29.700 0.208 0.000 1.169 106 E HN 0.589 nan 8.360 nan 0.000 0.413 107 N N 2.145 120.868 118.700 0.040 0.000 2.756 107 N HA -0.208 4.530 4.740 -0.002 0.000 0.248 107 N C -0.771 174.735 175.510 -0.007 0.000 1.062 107 N CA 0.464 53.539 53.050 0.042 0.000 0.696 107 N CB -1.378 37.138 38.487 0.047 0.000 0.946 107 N HN 0.445 nan 8.380 nan 0.000 0.548 108 L N 0.218 121.428 121.223 -0.020 0.000 2.455 108 L HA 0.457 4.795 4.340 -0.002 0.000 0.272 108 L C 1.375 178.272 176.870 0.045 0.000 1.174 108 L CA 0.837 55.678 54.840 0.002 0.000 0.869 108 L CB 0.743 42.800 42.059 -0.004 0.000 1.130 108 L HN 0.284 nan 8.230 nan 0.000 0.474 109 G N 4.573 113.485 108.800 0.186 0.000 3.735 109 G HA2 0.254 4.212 3.960 -0.002 0.000 0.283 109 G HA3 0.254 4.212 3.960 -0.002 0.000 0.283 109 G C 0.055 175.047 174.900 0.153 0.000 1.007 109 G CA -0.291 44.894 45.100 0.141 0.000 0.821 109 G HN 0.530 nan 8.290 nan 0.000 0.505 110 K N 0.259 120.791 120.400 0.220 0.000 2.532 110 K HA 0.418 4.737 4.320 -0.002 0.000 0.265 110 K C -3.154 173.576 176.600 0.217 0.000 0.948 110 K CA -1.911 54.491 56.287 0.190 0.000 0.842 110 K CB 2.967 35.603 32.500 0.227 0.000 1.392 110 K HN -0.194 nan 8.250 nan 0.000 0.436 111 P HA 0.149 nan 4.420 nan 0.000 0.275 111 P C -1.011 176.439 177.300 0.250 0.000 1.227 111 P CA -0.479 62.711 63.100 0.151 0.000 0.781 111 P CB 0.675 32.426 31.700 0.085 0.000 0.906 112 V N 5.042 125.066 119.914 0.183 0.000 2.419 112 V HA 0.350 4.469 4.120 -0.002 0.000 0.287 112 V C -0.035 176.127 176.094 0.113 0.000 1.017 112 V CA -0.285 62.134 62.300 0.198 0.000 0.844 112 V CB 1.052 32.949 31.823 0.124 0.000 1.011 112 V HN 0.407 nan 8.190 nan 0.000 0.429 113 I N 5.214 125.851 120.570 0.112 0.000 2.339 113 I HA 0.461 4.630 4.170 -0.002 0.000 0.290 113 I C -0.330 175.828 176.117 0.067 0.000 0.994 113 I CA -0.838 60.505 61.300 0.072 0.000 1.191 113 I CB 1.981 40.006 38.000 0.043 0.000 1.343 113 I HN 0.245 nan 8.210 nan 0.000 0.458 114 V N 5.368 125.307 119.914 0.043 0.000 2.439 114 V HA 0.547 4.666 4.120 -0.002 0.000 0.282 114 V C 0.181 176.300 176.094 0.043 0.000 1.039 114 V CA -0.052 62.258 62.300 0.018 0.000 0.913 114 V CB 1.441 33.220 31.823 -0.074 0.000 0.983 114 V HN 0.848 nan 8.190 nan 0.000 0.460 115 T N 2.477 117.080 114.554 0.082 0.000 2.762 115 T HA 0.848 5.197 4.350 -0.002 0.000 0.301 115 T C -0.274 174.535 174.700 0.183 0.000 1.299 115 T CA 0.311 62.505 62.100 0.156 0.000 1.005 115 T CB 1.943 70.944 68.868 0.221 0.000 1.377 115 T HN 1.137 nan 8.240 nan 0.000 0.504 116 G N 0.695 109.665 108.800 0.283 0.000 2.500 116 G HA2 0.651 4.610 3.960 -0.002 0.000 0.299 116 G HA3 0.651 4.610 3.960 -0.002 0.000 0.299 116 G C -1.139 173.996 174.900 0.392 0.000 1.242 116 G CA 0.245 45.516 45.100 0.284 0.000 0.859 116 G HN 1.623 nan 8.290 nan 0.000 0.481 117 S N -2.022 113.905 115.700 0.377 0.000 2.611 117 S HA 0.454 4.922 4.470 -0.002 0.000 0.268 117 S C 0.408 175.203 174.600 0.326 0.000 1.156 117 S CA 0.433 58.840 58.200 0.344 0.000 0.817 117 S CB 1.546 64.813 63.200 0.111 0.000 1.122 117 S HN 1.316 nan 8.310 nan 0.000 0.466 118 Q N -0.045 119.940 119.800 0.308 0.000 2.396 118 Q HA 0.321 4.659 4.340 -0.002 0.000 0.209 118 Q C -0.200 175.886 176.000 0.144 0.000 0.906 118 Q CA 0.275 56.233 55.803 0.257 0.000 0.927 118 Q CB 0.085 29.009 28.738 0.310 0.000 1.069 118 Q HN 0.645 nan 8.270 nan 0.000 0.523 119 I N 2.505 123.115 120.570 0.067 0.000 2.433 119 I HA 0.476 4.644 4.170 -0.002 0.000 0.292 119 I C -2.475 173.559 176.117 -0.138 0.000 1.001 119 I CA -3.078 58.197 61.300 -0.041 0.000 1.119 119 I CB 1.287 39.307 38.000 0.034 0.000 1.289 119 I HN -0.069 nan 8.210 nan 0.000 0.438 120 P HA 0.051 nan 4.420 nan 0.000 0.265 120 P C 1.185 178.426 177.300 -0.097 0.000 1.187 120 P CA -0.036 62.935 63.100 -0.215 0.000 0.766 120 P CB 0.839 32.377 31.700 -0.270 0.000 0.820 121 L N 3.657 124.825 121.223 -0.091 0.000 2.129 121 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 121 L C 1.960 178.796 176.870 -0.056 0.000 1.087 121 L CA 2.181 56.971 54.840 -0.085 0.000 0.757 121 L CB -0.714 41.246 42.059 -0.165 0.000 0.896 121 L HN 0.390 nan 8.230 nan 0.000 0.434 122 A N -0.920 121.877 122.820 -0.038 0.000 2.015 122 A HA -0.068 4.250 4.320 -0.002 0.000 0.219 122 A C 1.089 178.695 177.584 0.037 0.000 1.163 122 A CA 0.658 52.699 52.037 0.008 0.000 0.646 122 A CB -0.425 18.639 19.000 0.107 0.000 0.806 122 A HN 0.472 nan 8.150 nan 0.000 0.448 123 E N -0.560 119.660 120.200 0.034 0.000 2.390 123 E HA 0.252 4.600 4.350 -0.002 0.000 0.261 123 E C -0.413 176.210 176.600 0.038 0.000 1.076 123 E CA -0.516 55.913 56.400 0.048 0.000 0.905 123 E CB 0.626 30.360 29.700 0.057 0.000 0.984 123 E HN 0.302 nan 8.360 nan 0.000 0.427 124 L N 2.400 123.648 121.223 0.042 0.000 2.416 124 L HA 0.057 4.396 4.340 -0.002 0.000 0.272 124 L C 0.744 177.631 176.870 0.028 0.000 1.161 124 L CA 0.509 55.368 54.840 0.032 0.000 0.845 124 L CB 0.127 42.205 42.059 0.031 0.000 1.119 124 L HN 0.544 nan 8.230 nan 0.000 0.464 125 R N 1.517 122.028 120.500 0.018 0.000 3.878 125 R HA -0.165 4.173 4.340 -0.002 0.000 0.330 125 R C 0.222 176.529 176.300 0.011 0.000 1.186 125 R CA 0.761 56.867 56.100 0.011 0.000 0.885 125 R CB -2.389 27.919 30.300 0.014 0.000 1.377 125 R HN 0.686 nan 8.270 nan 0.000 0.523 126 S N 1.206 116.914 115.700 0.012 0.000 2.549 126 S HA 0.060 4.529 4.470 -0.002 0.000 0.279 126 S C 1.405 176.001 174.600 -0.007 0.000 1.321 126 S CA -0.086 58.118 58.200 0.007 0.000 1.054 126 S CB 0.751 63.951 63.200 0.001 0.000 0.899 126 S HN 0.321 nan 8.310 nan 0.000 0.497 127 D N 4.024 124.415 120.400 -0.015 0.000 2.317 127 D HA 0.021 4.660 4.640 -0.002 0.000 0.211 127 D C 1.747 178.021 176.300 -0.042 0.000 0.966 127 D CA 0.925 54.894 54.000 -0.053 0.000 0.876 127 D CB -0.880 39.859 40.800 -0.102 0.000 0.927 127 D HN 0.636 nan 8.370 nan 0.000 0.519 128 G N 0.535 109.325 108.800 -0.018 0.000 2.418 128 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.217 128 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.217 128 G C 1.513 176.414 174.900 0.002 0.000 1.158 128 G CA 0.475 45.566 45.100 -0.015 0.000 0.771 128 G HN 0.251 nan 8.290 nan 0.000 0.545 129 Q N 0.107 119.921 119.800 0.024 0.000 2.079 129 Q HA -0.087 4.252 4.340 -0.002 0.000 0.200 129 Q C 2.602 178.652 176.000 0.083 0.000 0.974 129 Q CA 0.841 56.712 55.803 0.113 0.000 0.840 129 Q CB -0.184 28.616 28.738 0.103 0.000 0.898 129 Q HN 0.392 nan 8.270 nan 0.000 0.430 130 I N 1.751 122.328 120.570 0.012 0.000 2.142 130 I HA -0.259 3.910 4.170 -0.002 0.000 0.240 130 I C 1.907 178.031 176.117 0.012 0.000 1.078 130 I CA 1.161 62.452 61.300 -0.016 0.000 1.343 130 I CB -1.601 36.387 38.000 -0.020 0.000 1.046 130 I HN 0.229 nan 8.210 nan 0.000 0.405 131 N N 0.874 119.605 118.700 0.051 0.000 2.166 131 N HA -0.158 4.580 4.740 -0.002 0.000 0.186 131 N C 1.823 177.323 175.510 -0.016 0.000 1.019 131 N CA 0.895 54.018 53.050 0.122 0.000 0.856 131 N CB -0.501 38.064 38.487 0.131 0.000 0.993 131 N HN 0.222 nan 8.380 nan 0.000 0.426 132 L N 0.890 122.113 121.223 -0.000 0.000 2.072 132 L HA 0.086 4.425 4.340 -0.002 0.000 0.205 132 L C 2.037 178.903 176.870 -0.006 0.000 1.079 132 L CA 1.084 55.910 54.840 -0.023 0.000 0.752 132 L CB -0.799 41.237 42.059 -0.039 0.000 0.906 132 L HN 0.146 nan 8.230 nan 0.000 0.436 133 L N -0.507 120.726 121.223 0.017 0.000 2.012 133 L HA -0.243 4.095 4.340 -0.002 0.000 0.210 133 L C 2.301 179.046 176.870 -0.207 0.000 1.073 133 L CA 1.675 56.382 54.840 -0.222 0.000 0.748 133 L CB -0.491 41.289 42.059 -0.465 0.000 0.891 133 L HN 0.404 nan 8.230 nan 0.000 0.431 134 N N 0.025 118.574 118.700 -0.251 0.000 2.142 134 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 134 N C 1.811 177.044 175.510 -0.463 0.000 1.023 134 N CA 1.422 54.255 53.050 -0.362 0.000 0.852 134 N CB -0.228 37.943 38.487 -0.528 0.000 0.998 134 N HN 0.497 nan 8.380 nan 0.000 0.424 135 A N 1.599 124.111 122.820 -0.514 0.000 1.902 135 A HA -0.078 4.240 4.320 -0.002 0.000 0.217 135 A C 2.423 179.892 177.584 -0.193 0.000 1.181 135 A CA 0.949 52.752 52.037 -0.390 0.000 0.623 135 A CB -0.756 18.098 19.000 -0.244 0.000 0.818 135 A HN 0.185 nan 8.150 nan 0.000 0.443 136 L N -2.428 118.708 121.223 -0.144 0.000 2.017 136 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 136 L C 2.606 179.460 176.870 -0.025 0.000 1.073 136 L CA 1.962 56.751 54.840 -0.085 0.000 0.745 136 L CB -0.675 41.323 42.059 -0.102 0.000 0.894 136 L HN 0.585 nan 8.230 nan 0.000 0.432 137 Y N -0.055 120.165 120.300 -0.134 0.000 2.181 137 Y HA -0.244 4.304 4.550 -0.003 0.000 0.288 137 Y C 2.421 178.315 175.900 -0.009 0.000 1.146 137 Y CA 1.588 59.643 58.100 -0.075 0.000 1.164 137 Y CB 0.008 38.411 38.460 -0.094 0.000 0.982 137 Y HN -0.158 nan 8.280 nan 0.000 0.515 138 V N -0.010 119.906 119.914 0.004 0.000 2.358 138 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 138 V C 2.590 178.671 176.094 -0.023 0.000 1.047 138 V CA 1.657 63.968 62.300 0.018 0.000 1.035 138 V CB -1.359 30.416 31.823 -0.079 0.000 0.658 138 V HN 0.550 nan 8.190 nan 0.000 0.452 139 A N -0.116 122.668 122.820 -0.059 0.000 1.978 139 A HA -0.118 4.200 4.320 -0.002 0.000 0.220 139 A C 2.343 179.884 177.584 -0.072 0.000 1.170 139 A CA 2.171 54.183 52.037 -0.042 0.000 0.636 139 A CB -0.581 18.398 19.000 -0.036 0.000 0.810 139 A HN 0.571 nan 8.150 nan 0.000 0.448 140 A N -0.549 122.200 122.820 -0.119 0.000 1.935 140 A HA -0.036 4.283 4.320 -0.002 0.000 0.214 140 A C 1.881 179.325 177.584 -0.233 0.000 1.178 140 A CA 1.349 53.292 52.037 -0.157 0.000 0.640 140 A CB -0.227 18.681 19.000 -0.152 0.000 0.825 140 A HN 0.555 nan 8.150 nan 0.000 0.447 141 N N -2.119 116.373 118.700 -0.347 0.000 2.407 141 N HA 0.090 4.829 4.740 -0.002 0.000 0.182 141 N C -0.683 174.483 175.510 -0.573 0.000 1.079 141 N CA 0.519 53.263 53.050 -0.509 0.000 0.882 141 N CB 0.348 38.340 38.487 -0.826 0.000 1.106 141 N HN 0.492 nan 8.380 nan 0.000 0.461 142 Y N 1.992 122.187 120.300 -0.175 0.000 2.553 142 Y HA 0.338 4.887 4.550 -0.003 0.000 0.369 142 Y C -2.245 173.613 175.900 -0.071 0.000 0.964 142 Y CA -2.119 55.925 58.100 -0.093 0.000 1.156 142 Y CB 0.729 39.152 38.460 -0.062 0.000 1.218 142 Y HN -0.060 nan 8.280 nan 0.000 0.630 143 P HA 0.141 nan 4.420 nan 0.000 0.271 143 P C -0.271 177.046 177.300 0.029 0.000 1.226 143 P CA 0.520 63.626 63.100 0.010 0.000 0.765 143 P CB 1.527 33.212 31.700 -0.026 0.000 0.835 144 I N 3.625 124.217 120.570 0.037 0.000 2.439 144 I HA 0.192 4.360 4.170 -0.002 0.000 0.285 144 I C 0.443 176.575 176.117 0.026 0.000 1.021 144 I CA -0.738 60.582 61.300 0.032 0.000 1.091 144 I CB 1.387 39.412 38.000 0.041 0.000 1.242 144 I HN 0.110 nan 8.210 nan 0.000 0.439 145 N N 6.991 125.694 118.700 0.004 0.000 3.210 145 N HA 0.147 4.885 4.740 -0.002 0.000 0.314 145 N C -0.466 175.038 175.510 -0.010 0.000 1.291 145 N CA 0.264 53.314 53.050 -0.000 0.000 1.202 145 N CB -0.030 38.428 38.487 -0.049 0.000 1.475 145 N HN 0.647 nan 8.380 nan 0.000 0.554 146 E N -1.099 119.105 120.200 0.008 0.000 2.446 146 E HA 0.365 4.713 4.350 -0.002 0.000 0.276 146 E C -0.827 175.768 176.600 -0.009 0.000 0.969 146 E CA -0.935 55.456 56.400 -0.015 0.000 0.800 146 E CB 1.975 31.663 29.700 -0.019 0.000 1.341 146 E HN -0.161 nan 8.360 nan 0.000 0.460 147 V N 2.108 121.991 119.914 -0.050 0.000 2.408 147 V HA 0.214 4.332 4.120 -0.002 0.000 0.267 147 V C 0.253 176.321 176.094 -0.044 0.000 1.047 147 V CA 0.023 62.293 62.300 -0.050 0.000 0.937 147 V CB 0.362 32.120 31.823 -0.109 0.000 0.999 147 V HN 0.767 nan 8.190 nan 0.000 0.472 148 T N 3.345 117.898 114.554 -0.002 0.000 2.949 148 T HA 0.810 5.158 4.350 -0.002 0.000 0.287 148 T C -0.706 174.010 174.700 0.027 0.000 1.034 148 T CA -0.846 61.267 62.100 0.022 0.000 1.018 148 T CB 2.132 71.033 68.868 0.055 0.000 1.135 148 T HN 0.423 nan 8.240 nan 0.000 0.532 149 L N 1.159 122.419 121.223 0.061 0.000 2.409 149 L HA 0.723 5.061 4.340 -0.002 0.000 0.272 149 L C -1.766 175.192 176.870 0.147 0.000 0.980 149 L CA -1.105 53.757 54.840 0.037 0.000 0.826 149 L CB 1.518 43.527 42.059 -0.084 0.000 1.268 149 L HN 0.792 nan 8.230 nan 0.000 0.407 150 F N 5.837 125.791 119.950 0.006 0.000 2.411 150 F HA 0.684 5.210 4.527 -0.002 0.000 0.352 150 F C -1.302 174.588 175.800 0.149 0.000 1.123 150 F CA -0.395 57.619 58.000 0.024 0.000 1.044 150 F CB 1.093 40.082 39.000 -0.018 0.000 1.135 150 F HN 0.406 nan 8.300 nan 0.000 0.461 151 F N 4.028 123.609 119.950 -0.616 0.000 2.703 151 F HA 0.210 4.736 4.527 -0.001 0.000 0.308 151 F C -0.143 175.452 175.800 -0.342 0.000 1.126 151 F CA -1.176 56.629 58.000 -0.325 0.000 0.959 151 F CB 1.408 40.388 39.000 -0.033 0.000 1.297 151 F HN 0.590 nan 8.300 nan 0.000 0.441 152 N N 2.906 121.396 118.700 -0.349 0.000 2.716 152 N HA -0.317 4.421 4.740 -0.002 0.000 0.250 152 N C -0.294 175.039 175.510 -0.295 0.000 1.033 152 N CA 0.946 53.891 53.050 -0.175 0.000 0.727 152 N CB -1.363 37.203 38.487 0.132 0.000 0.950 152 N HN 0.774 nan 8.380 nan 0.000 0.541 153 N N -2.004 116.385 118.700 -0.517 0.000 2.708 153 N HA -0.256 4.482 4.740 -0.002 0.000 0.251 153 N C -0.805 174.428 175.510 -0.461 0.000 1.123 153 N CA 1.133 53.936 53.050 -0.412 0.000 0.739 153 N CB -0.388 38.008 38.487 -0.150 0.000 1.113 153 N HN 0.528 nan 8.380 nan 0.000 0.561 154 R N 0.089 120.130 120.500 -0.765 0.000 2.686 154 R HA 0.581 4.920 4.340 -0.002 0.000 0.283 154 R C -1.265 174.564 176.300 -0.785 0.000 0.978 154 R CA -0.909 54.787 56.100 -0.674 0.000 0.897 154 R CB 1.776 31.605 30.300 -0.784 0.000 1.192 154 R HN 0.004 nan 8.270 nan 0.000 0.457 155 L N 3.502 124.489 121.223 -0.394 0.000 2.276 155 L HA 0.422 4.760 4.340 -0.002 0.000 0.286 155 L C -1.477 175.254 176.870 -0.231 0.000 1.024 155 L CA -0.261 54.512 54.840 -0.112 0.000 0.826 155 L CB 0.355 42.493 42.059 0.132 0.000 1.211 155 L HN 0.468 nan 8.230 nan 0.000 0.422 156 Y N 2.983 123.290 120.300 0.011 0.000 2.488 156 Y HA 0.507 5.057 4.550 -0.001 0.000 0.325 156 Y C 0.454 176.342 175.900 -0.020 0.000 1.204 156 Y CA -0.699 57.395 58.100 -0.009 0.000 1.229 156 Y CB 0.736 39.181 38.460 -0.025 0.000 1.274 156 Y HN 0.493 nan 8.280 nan 0.000 0.493 157 R N 0.580 121.174 120.500 0.156 0.000 2.401 157 R HA 0.193 4.532 4.340 -0.002 0.000 0.299 157 R C 1.191 177.497 176.300 0.009 0.000 1.064 157 R CA 0.496 56.623 56.100 0.046 0.000 1.000 157 R CB 0.360 30.671 30.300 0.018 0.000 0.973 157 R HN 1.023 nan 8.270 nan 0.000 0.438 158 G N 3.696 112.470 108.800 -0.043 0.000 2.513 158 G HA2 -0.390 3.568 3.960 -0.002 0.000 0.219 158 G HA3 -0.390 3.568 3.960 -0.002 0.000 0.219 158 G C 0.891 175.707 174.900 -0.140 0.000 1.160 158 G CA 1.062 46.103 45.100 -0.098 0.000 0.767 158 G HN 0.857 nan 8.290 nan 0.000 0.571 159 N N -0.412 118.185 118.700 -0.172 0.000 2.485 159 N HA 0.066 4.805 4.740 -0.002 0.000 0.199 159 N C 1.447 176.899 175.510 -0.097 0.000 1.236 159 N CA 0.125 53.072 53.050 -0.172 0.000 0.852 159 N CB 0.170 38.476 38.487 -0.302 0.000 1.018 159 N HN 0.156 nan 8.380 nan 0.000 0.457 160 R N -0.529 119.921 120.500 -0.084 0.000 2.509 160 R HA 0.150 4.489 4.340 -0.002 0.000 0.297 160 R C 0.085 176.323 176.300 -0.104 0.000 0.951 160 R CA 0.293 56.354 56.100 -0.065 0.000 1.103 160 R CB 0.080 30.363 30.300 -0.028 0.000 1.283 160 R HN 0.469 nan 8.270 nan 0.000 0.534 161 T N -1.655 112.823 114.554 -0.127 0.000 2.934 161 T HA 0.525 4.874 4.350 -0.002 0.000 0.283 161 T C 0.127 174.755 174.700 -0.120 0.000 1.005 161 T CA -0.423 61.583 62.100 -0.157 0.000 1.041 161 T CB 2.576 71.357 68.868 -0.146 0.000 1.042 161 T HN -0.073 nan 8.240 nan 0.000 0.505 162 T N 0.090 114.596 114.554 -0.079 0.000 2.932 162 T HA 0.391 4.740 4.350 -0.002 0.000 0.318 162 T C -1.370 173.256 174.700 -0.123 0.000 1.265 162 T CA -0.884 61.156 62.100 -0.099 0.000 1.036 162 T CB 1.593 70.378 68.868 -0.138 0.000 1.209 162 T HN 0.858 nan 8.240 nan 0.000 0.484 163 K N 2.973 123.206 120.400 -0.278 0.000 2.338 163 K HA 0.583 4.901 4.320 -0.002 0.000 0.290 163 K C 0.950 177.286 176.600 -0.439 0.000 1.069 163 K CA -0.021 55.807 56.287 -0.764 0.000 0.941 163 K CB 0.445 32.492 32.500 -0.756 0.000 1.023 163 K HN 0.635 nan 8.250 nan 0.000 0.477 164 A N 3.900 126.489 122.820 -0.385 0.000 2.081 164 A HA -0.001 4.317 4.320 -0.002 0.000 0.214 164 A C 0.195 177.698 177.584 -0.135 0.000 1.158 164 A CA 0.820 52.745 52.037 -0.187 0.000 0.724 164 A CB -0.109 18.837 19.000 -0.091 0.000 0.826 164 A HN 0.878 nan 8.150 nan 0.000 0.463 165 H N -4.190 114.679 119.070 -0.336 0.000 3.046 165 H HA 0.602 5.156 4.556 -0.003 0.000 0.361 165 H C -0.091 174.975 175.328 -0.438 0.000 1.235 165 H CA 0.072 55.885 56.048 -0.393 0.000 1.146 165 H CB 1.844 31.301 29.762 -0.508 0.000 1.859 165 H HN 0.009 nan 8.280 nan 0.000 0.548 166 A N 2.603 125.056 122.820 -0.612 0.000 2.377 166 A HA 0.124 4.443 4.320 -0.002 0.000 0.174 166 A C -0.204 177.210 177.584 -0.284 0.000 1.663 166 A CA 0.199 52.033 52.037 -0.338 0.000 1.219 166 A CB 0.178 19.018 19.000 -0.266 0.000 1.499 166 A HN 0.596 nan 8.150 nan 0.000 0.481 167 D N 0.494 120.602 120.400 -0.487 0.000 2.359 167 D HA 0.425 5.064 4.640 -0.002 0.000 0.250 167 D C 1.377 177.668 176.300 -0.015 0.000 1.264 167 D CA 1.677 55.539 54.000 -0.230 0.000 0.911 167 D CB 0.137 40.772 40.800 -0.275 0.000 1.056 167 D HN 0.801 nan 8.370 nan 0.000 0.499 168 G N 3.298 112.134 108.800 0.060 0.000 2.417 168 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.233 168 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.233 168 G C 0.244 175.332 174.900 0.313 0.000 1.103 168 G CA 0.510 45.725 45.100 0.191 0.000 0.647 168 G HN 0.820 nan 8.290 nan 0.000 0.512 169 F N -0.253 119.815 119.950 0.196 0.000 2.641 169 F HA 0.761 5.286 4.527 -0.002 0.000 0.308 169 F C -1.477 174.461 175.800 0.229 0.000 1.105 169 F CA -1.732 56.374 58.000 0.176 0.000 0.964 169 F CB 0.954 40.010 39.000 0.094 0.000 1.294 169 F HN -0.078 nan 8.300 nan 0.000 0.442 170 D N 1.981 122.589 120.400 0.346 0.000 2.177 170 D HA 0.706 5.344 4.640 -0.002 0.000 0.247 170 D C -0.731 175.781 176.300 0.353 0.000 1.063 170 D CA 0.045 54.160 54.000 0.192 0.000 0.867 170 D CB 1.902 42.842 40.800 0.232 0.000 1.168 170 D HN 0.997 nan 8.370 nan 0.000 0.445 171 A N 1.755 124.600 122.820 0.041 0.000 2.574 171 A HA 0.683 5.001 4.320 -0.002 0.000 0.297 171 A C -1.580 175.865 177.584 -0.233 0.000 1.062 171 A CA -0.683 51.452 52.037 0.164 0.000 0.686 171 A CB 0.950 20.134 19.000 0.307 0.000 1.285 171 A HN 0.385 nan 8.150 nan 0.000 0.403 172 F N 0.471 120.422 119.950 0.002 0.000 2.561 172 F HA 0.797 5.321 4.527 -0.004 0.000 0.321 172 F C 0.606 176.285 175.800 -0.202 0.000 1.065 172 F CA 0.021 57.931 58.000 -0.150 0.000 0.934 172 F CB 2.596 41.476 39.000 -0.200 0.000 1.215 172 F HN 0.877 nan 8.300 nan 0.000 0.471 173 A N 0.852 123.575 122.820 -0.161 0.000 2.469 173 A HA 0.688 5.006 4.320 -0.002 0.000 0.299 173 A C -1.028 176.305 177.584 -0.417 0.000 1.098 173 A CA -0.641 51.233 52.037 -0.272 0.000 0.737 173 A CB 1.693 20.623 19.000 -0.116 0.000 1.312 173 A HN 0.564 nan 8.150 nan 0.000 0.414 174 S N 1.616 117.080 115.700 -0.392 0.000 2.130 174 S HA 0.467 4.935 4.470 -0.002 0.000 0.165 174 S C -1.762 172.784 174.600 -0.090 0.000 1.677 174 S CA -1.329 56.721 58.200 -0.250 0.000 1.227 174 S CB 0.302 63.395 63.200 -0.178 0.000 1.115 174 S HN 0.456 nan 8.310 nan 0.000 0.452 175 P HA -0.082 nan 4.420 nan 0.000 0.217 175 P C 0.434 177.729 177.300 -0.009 0.000 1.148 175 P CA 1.325 64.405 63.100 -0.033 0.000 0.834 175 P CB 0.062 31.741 31.700 -0.035 0.000 0.783 176 N N -1.233 117.461 118.700 -0.009 0.000 2.204 176 N HA 0.224 4.963 4.740 -0.002 0.000 0.219 176 N C -0.062 175.458 175.510 0.016 0.000 1.151 176 N CA -0.053 53.001 53.050 0.006 0.000 0.867 176 N CB 0.911 39.400 38.487 0.003 0.000 1.043 176 N HN 0.160 nan 8.380 nan 0.000 0.516 177 L N 0.404 121.642 121.223 0.026 0.000 2.545 177 L HA 0.505 4.844 4.340 -0.002 0.000 0.258 177 L C -2.764 174.152 176.870 0.076 0.000 0.942 177 L CA -1.390 53.476 54.840 0.043 0.000 0.855 177 L CB 2.500 44.583 42.059 0.040 0.000 1.374 177 L HN -0.201 nan 8.230 nan 0.000 0.411 178 P HA 0.386 nan 4.420 nan 0.000 0.274 178 P C -2.651 174.722 177.300 0.121 0.000 1.256 178 P CA -1.046 62.109 63.100 0.091 0.000 0.795 178 P CB -0.080 31.653 31.700 0.055 0.000 1.038 179 P HA 0.141 nan 4.420 nan 0.000 0.273 179 P C 0.505 177.811 177.300 0.010 0.000 1.250 179 P CA 0.092 63.210 63.100 0.031 0.000 0.793 179 P CB 0.362 31.962 31.700 -0.168 0.000 1.011 180 L N -0.619 120.598 121.223 -0.010 0.000 2.416 180 L HA 0.302 4.641 4.340 -0.002 0.000 0.216 180 L C 0.927 177.790 176.870 -0.011 0.000 1.098 180 L CA 0.516 55.361 54.840 0.007 0.000 0.840 180 L CB -0.044 42.029 42.059 0.023 0.000 0.981 180 L HN 0.274 nan 8.230 nan 0.000 0.462 181 L N -0.642 120.553 121.223 -0.046 0.000 2.556 181 L HA 0.436 4.775 4.340 -0.002 0.000 0.257 181 L C -1.635 175.184 176.870 -0.086 0.000 0.955 181 L CA -0.486 54.322 54.840 -0.054 0.000 0.850 181 L CB 2.813 44.849 42.059 -0.039 0.000 1.398 181 L HN -0.103 nan 8.230 nan 0.000 0.412 182 E N 2.594 122.744 120.200 -0.082 0.000 2.199 182 E HA 0.644 4.992 4.350 -0.002 0.000 0.269 182 E C -0.966 175.598 176.600 -0.060 0.000 0.899 182 E CA -0.799 55.551 56.400 -0.083 0.000 0.772 182 E CB 2.187 31.843 29.700 -0.072 0.000 1.155 182 E HN 0.638 nan 8.360 nan 0.000 0.408 183 A N 2.771 125.582 122.820 -0.014 0.000 3.047 183 A HA 0.555 4.874 4.320 -0.002 0.000 0.337 183 A C 0.256 177.827 177.584 -0.020 0.000 1.143 183 A CA -0.287 51.756 52.037 0.011 0.000 0.905 183 A CB 0.225 19.334 19.000 0.182 0.000 1.088 183 A HN 0.651 nan 8.150 nan 0.000 0.488 184 G N 0.191 108.961 108.800 -0.049 0.000 2.773 184 G HA2 0.410 4.368 3.960 -0.002 0.000 0.186 184 G HA3 0.410 4.368 3.960 -0.002 0.000 0.186 184 G C 1.087 175.926 174.900 -0.102 0.000 1.411 184 G CA -0.363 44.700 45.100 -0.062 0.000 1.054 184 G HN 0.226 nan 8.290 nan 0.000 0.579 185 I N 0.545 121.034 120.570 -0.133 0.000 2.151 185 I HA -0.086 4.083 4.170 -0.002 0.000 0.243 185 I C 0.500 176.366 176.117 -0.418 0.000 1.080 185 I CA 1.438 62.572 61.300 -0.277 0.000 1.339 185 I CB -0.856 36.963 38.000 -0.302 0.000 1.039 185 I HN 0.210 nan 8.210 nan 0.000 0.409 186 H N 0.455 119.501 119.070 -0.041 0.000 2.539 186 H HA 0.421 4.975 4.556 -0.003 0.000 0.332 186 H C -0.104 175.184 175.328 -0.066 0.000 1.031 186 H CA -0.872 55.157 56.048 -0.032 0.000 1.206 186 H CB 1.823 31.579 29.762 -0.009 0.000 1.446 186 H HN -0.004 nan 8.280 nan 0.000 0.496 187 I N 3.004 123.568 120.570 -0.009 0.000 2.618 187 I HA 0.011 4.180 4.170 -0.002 0.000 0.284 187 I C 0.869 176.875 176.117 -0.185 0.000 1.146 187 I CA 0.718 61.894 61.300 -0.208 0.000 1.425 187 I CB 0.340 38.013 38.000 -0.545 0.000 1.383 187 I HN 0.275 nan 8.210 nan 0.000 0.562 188 R N 6.569 126.975 120.500 -0.157 0.000 2.502 188 R HA 0.410 4.749 4.340 -0.002 0.000 0.300 188 R C -0.698 175.560 176.300 -0.070 0.000 0.984 188 R CA -0.914 55.143 56.100 -0.072 0.000 0.882 188 R CB 1.224 31.510 30.300 -0.023 0.000 1.180 188 R HN 0.594 nan 8.270 nan 0.000 0.444 189 R N 5.183 125.674 120.500 -0.016 0.000 2.298 189 R HA 0.290 4.629 4.340 -0.002 0.000 0.310 189 R C -0.493 175.816 176.300 0.015 0.000 1.068 189 R CA -0.259 55.849 56.100 0.014 0.000 0.957 189 R CB 0.595 30.943 30.300 0.080 0.000 1.003 189 R HN 0.516 nan 8.270 nan 0.000 0.454 190 L N 3.276 124.503 121.223 0.007 0.000 2.454 190 L HA 0.223 4.561 4.340 -0.002 0.000 0.256 190 L C 1.014 177.896 176.870 0.020 0.000 1.136 190 L CA -0.725 54.121 54.840 0.010 0.000 0.804 190 L CB 0.905 42.966 42.059 0.004 0.000 1.181 190 L HN 0.821 nan 8.230 nan 0.000 0.469 191 N N -1.629 117.083 118.700 0.020 0.000 2.434 191 N HA -0.049 4.690 4.740 -0.002 0.000 0.196 191 N C 0.057 175.582 175.510 0.025 0.000 1.183 191 N CA -0.165 52.899 53.050 0.023 0.000 0.849 191 N CB -0.593 37.906 38.487 0.020 0.000 0.992 191 N HN 0.451 nan 8.380 nan 0.000 0.460 192 T N 3.606 118.175 114.554 0.026 0.000 2.822 192 T HA 0.053 4.401 4.350 -0.002 0.000 0.288 192 T C -2.207 172.511 174.700 0.031 0.000 0.991 192 T CA -0.706 61.412 62.100 0.029 0.000 1.176 192 T CB 0.335 69.223 68.868 0.032 0.000 0.951 192 T HN 0.286 nan 8.240 nan 0.000 0.526 193 P HA 0.145 nan 4.420 nan 0.000 0.264 193 P C -2.233 175.090 177.300 0.039 0.000 1.193 193 P CA -1.234 61.885 63.100 0.033 0.000 0.763 193 P CB -0.285 31.431 31.700 0.028 0.000 0.810 194 P HA 0.078 nan 4.420 nan 0.000 0.269 194 P C -0.158 177.185 177.300 0.071 0.000 1.215 194 P CA -0.136 63.004 63.100 0.066 0.000 0.780 194 P CB 0.506 32.262 31.700 0.093 0.000 0.898 195 A N 4.078 126.941 122.820 0.072 0.000 2.425 195 A HA 0.389 4.707 4.320 -0.002 0.000 0.242 195 A C -1.782 175.866 177.584 0.106 0.000 1.077 195 A CA -1.016 51.058 52.037 0.061 0.000 0.781 195 A CB -1.283 17.733 19.000 0.027 0.000 1.020 195 A HN 0.484 nan 8.150 nan 0.000 0.494 196 P HA 0.389 nan 4.420 nan 0.000 0.272 196 P C -0.993 176.350 177.300 0.072 0.000 1.223 196 P CA 0.472 63.576 63.100 0.007 0.000 0.784 196 P CB 0.614 32.311 31.700 -0.005 0.000 0.923 197 H N -2.201 116.879 119.070 0.016 0.000 3.068 197 H HA 0.636 5.190 4.556 -0.003 0.000 0.342 197 H C -0.438 174.906 175.328 0.026 0.000 1.284 197 H CA -1.058 55.002 56.048 0.019 0.000 1.181 197 H CB 0.220 29.991 29.762 0.016 0.000 1.898 197 H HN 0.537 nan 8.280 nan 0.000 0.540 198 G N -0.488 108.399 108.800 0.145 0.000 2.557 198 G HA2 0.409 4.368 3.960 -0.002 0.000 0.292 198 G HA3 0.409 4.368 3.960 -0.002 0.000 0.292 198 G C -0.147 174.866 174.900 0.189 0.000 1.237 198 G CA -0.518 44.639 45.100 0.094 0.000 0.978 198 G HN 0.889 nan 8.290 nan 0.000 0.498 199 E N -0.619 119.651 120.200 0.117 0.000 2.609 199 E HA 0.372 4.720 4.350 -0.002 0.000 0.208 199 E C 0.794 177.445 176.600 0.086 0.000 1.013 199 E CA -0.453 56.022 56.400 0.125 0.000 1.093 199 E CB 0.505 30.261 29.700 0.093 0.000 1.129 199 E HN 0.448 nan 8.360 nan 0.000 0.450 200 G N 0.505 109.352 108.800 0.078 0.000 2.736 200 G HA2 0.206 4.164 3.960 -0.002 0.000 0.229 200 G HA3 0.206 4.164 3.960 -0.002 0.000 0.229 200 G C -0.741 174.188 174.900 0.048 0.000 1.380 200 G CA -0.671 44.462 45.100 0.054 0.000 1.040 200 G HN 0.224 nan 8.290 nan 0.000 0.568 201 E N -1.179 119.040 120.200 0.031 0.000 2.349 201 E HA 0.338 4.687 4.350 -0.002 0.000 0.262 201 E C -0.276 176.313 176.600 -0.019 0.000 1.088 201 E CA -0.721 55.691 56.400 0.021 0.000 0.899 201 E CB 1.137 30.845 29.700 0.013 0.000 1.044 201 E HN 0.289 nan 8.360 nan 0.000 0.420 202 L N 3.508 124.690 121.223 -0.068 0.000 2.490 202 L HA 0.216 4.555 4.340 -0.002 0.000 0.274 202 L C -0.962 175.799 176.870 -0.180 0.000 1.201 202 L CA 0.773 55.501 54.840 -0.186 0.000 0.869 202 L CB 0.289 42.053 42.059 -0.493 0.000 1.123 202 L HN 0.401 nan 8.230 nan 0.000 0.484 203 I N 5.343 125.808 120.570 -0.176 0.000 2.436 203 I HA 0.349 4.518 4.170 -0.002 0.000 0.289 203 I C -0.939 175.006 176.117 -0.286 0.000 1.010 203 I CA -0.761 60.402 61.300 -0.228 0.000 1.098 203 I CB 1.956 39.819 38.000 -0.229 0.000 1.266 203 I HN 0.245 nan 8.210 nan 0.000 0.434 204 V N 5.625 125.372 119.914 -0.278 0.000 2.334 204 V HA 0.308 4.427 4.120 -0.002 0.000 0.281 204 V C -0.412 175.585 176.094 -0.161 0.000 1.016 204 V CA -0.652 61.541 62.300 -0.179 0.000 0.832 204 V CB 0.729 32.481 31.823 -0.117 0.000 0.999 204 V HN 0.608 nan 8.190 nan 0.000 0.439 205 H N 5.897 125.026 119.070 0.100 0.000 2.511 205 H HA 0.420 4.977 4.556 0.001 0.000 0.346 205 H C -2.142 173.287 175.328 0.168 0.000 1.128 205 H CA -1.401 54.748 56.048 0.169 0.000 1.342 205 H CB 1.136 31.108 29.762 0.349 0.000 1.470 205 H HN 0.455 nan 8.280 nan 0.000 0.546 206 P HA 0.240 nan 4.420 nan 0.000 0.276 206 P C -0.704 176.738 177.300 0.237 0.000 1.252 206 P CA -0.244 62.976 63.100 0.199 0.000 0.802 206 P CB 1.725 33.507 31.700 0.136 0.000 1.035 207 I N 0.155 120.853 120.570 0.213 0.000 2.752 207 I HA 0.431 4.599 4.170 -0.002 0.000 0.295 207 I C -0.796 175.423 176.117 0.171 0.000 1.219 207 I CA -0.149 61.301 61.300 0.250 0.000 1.030 207 I CB 2.367 40.595 38.000 0.380 0.000 1.259 207 I HN 0.530 nan 8.210 nan 0.000 0.423 208 T N 2.817 117.467 114.554 0.161 0.000 2.883 208 T HA 0.643 4.991 4.350 -0.002 0.000 0.296 208 T C -2.945 171.830 174.700 0.127 0.000 1.117 208 T CA -2.097 60.054 62.100 0.084 0.000 1.006 208 T CB 1.846 70.742 68.868 0.046 0.000 1.191 208 T HN 0.150 nan 8.240 nan 0.000 0.508 209 P HA 0.266 nan 4.420 nan 0.000 0.266 209 P C -0.762 176.561 177.300 0.039 0.000 1.195 209 P CA -0.078 63.068 63.100 0.075 0.000 0.768 209 P CB 0.322 32.006 31.700 -0.027 0.000 0.838 210 Q N 3.029 122.795 119.800 -0.058 0.000 2.372 210 Q HA 0.353 4.692 4.340 -0.002 0.000 0.273 210 Q C -2.471 173.413 176.000 -0.193 0.000 1.078 210 Q CA -2.078 53.583 55.803 -0.238 0.000 0.806 210 Q CB 1.902 30.349 28.738 -0.485 0.000 1.332 210 Q HN 0.311 nan 8.270 nan 0.000 0.435 211 P HA 0.312 nan 4.420 nan 0.000 0.273 211 P C -0.594 176.657 177.300 -0.082 0.000 1.428 211 P CA 0.211 63.267 63.100 -0.074 0.000 0.995 211 P CB 0.088 31.758 31.700 -0.049 0.000 1.286 212 I N 1.944 122.473 120.570 -0.068 0.000 2.569 212 I HA 0.524 4.693 4.170 -0.002 0.000 0.296 212 I C 0.734 176.835 176.117 -0.026 0.000 1.028 212 I CA -0.871 60.398 61.300 -0.051 0.000 1.082 212 I CB 2.570 40.542 38.000 -0.048 0.000 1.264 212 I HN 0.227 nan 8.210 nan 0.000 0.429 213 G N 4.374 113.151 108.800 -0.039 0.000 2.379 213 G HA2 0.622 4.581 3.960 -0.002 0.000 0.327 213 G HA3 0.622 4.581 3.960 -0.002 0.000 0.327 213 G C -1.118 173.727 174.900 -0.090 0.000 1.145 213 G CA -0.353 44.699 45.100 -0.080 0.000 0.905 213 G HN 0.328 nan 8.290 nan 0.000 0.466 214 V N 2.727 122.571 119.914 -0.117 0.000 2.409 214 V HA 0.580 4.699 4.120 -0.002 0.000 0.290 214 V C 0.043 176.036 176.094 -0.168 0.000 1.017 214 V CA -0.636 61.611 62.300 -0.087 0.000 0.841 214 V CB 1.025 32.844 31.823 -0.008 0.000 1.003 214 V HN 0.905 nan 8.190 nan 0.000 0.426 215 V N 1.723 121.525 119.914 -0.188 0.000 3.040 215 V HA 0.820 4.938 4.120 -0.002 0.000 0.312 215 V C -0.313 175.743 176.094 -0.064 0.000 1.115 215 V CA -0.494 61.667 62.300 -0.233 0.000 0.998 215 V CB 2.422 33.912 31.823 -0.555 0.000 1.042 215 V HN 0.630 nan 8.190 nan 0.000 0.433 216 T N 4.845 119.407 114.554 0.014 0.000 2.794 216 T HA 0.618 4.966 4.350 -0.002 0.000 0.280 216 T C -0.216 174.565 174.700 0.134 0.000 0.987 216 T CA -0.270 61.874 62.100 0.073 0.000 0.993 216 T CB 0.998 69.927 68.868 0.101 0.000 0.939 216 T HN 0.593 nan 8.240 nan 0.000 0.449 217 I N 4.454 125.029 120.570 0.008 0.000 2.529 217 I HA 0.328 4.497 4.170 -0.002 0.000 0.284 217 I C -0.039 176.075 176.117 -0.005 0.000 1.082 217 I CA -0.587 60.636 61.300 -0.128 0.000 1.406 217 I CB 0.052 37.834 38.000 -0.363 0.000 1.405 217 I HN 0.726 nan 8.210 nan 0.000 0.548 218 Y N 4.261 124.591 120.300 0.049 0.000 2.615 218 Y HA 0.664 5.215 4.550 0.002 0.000 0.341 218 Y C -2.947 173.046 175.900 0.155 0.000 1.089 218 Y CA -3.186 55.022 58.100 0.180 0.000 1.049 218 Y CB 0.388 38.919 38.460 0.117 0.000 1.296 218 Y HN 0.313 nan 8.280 nan 0.000 0.470 219 P HA 0.167 nan 4.420 nan 0.000 0.261 219 P C 0.744 178.117 177.300 0.123 0.000 1.183 219 P CA 2.372 65.569 63.100 0.161 0.000 0.761 219 P CB 0.547 32.314 31.700 0.112 0.000 0.785 220 G N 3.505 112.287 108.800 -0.029 0.000 2.179 220 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 220 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 220 G C 0.363 175.185 174.900 -0.129 0.000 0.977 220 G CA -0.197 44.881 45.100 -0.037 0.000 0.641 220 G HN 0.654 nan 8.290 nan 0.000 0.533 221 I N 2.854 123.166 120.570 -0.431 0.000 2.919 221 I HA 0.242 4.410 4.170 -0.002 0.000 0.299 221 I C 1.239 177.216 176.117 -0.233 0.000 1.221 221 I CA 0.615 61.558 61.300 -0.594 0.000 1.424 221 I CB 0.308 37.729 38.000 -0.965 0.000 1.358 221 I HN 0.526 nan 8.210 nan 0.000 0.551 222 S N 5.952 121.593 115.700 -0.099 0.000 2.592 222 S HA 0.365 4.834 4.470 -0.002 0.000 0.271 222 S C 1.163 175.758 174.600 -0.007 0.000 1.326 222 S CA -0.248 57.931 58.200 -0.035 0.000 1.024 222 S CB 1.776 64.966 63.200 -0.017 0.000 0.921 222 S HN 0.811 nan 8.310 nan 0.000 0.527 223 A N 1.616 124.454 122.820 0.030 0.000 1.972 223 A HA -0.079 4.239 4.320 -0.002 0.000 0.219 223 A C 1.739 179.300 177.584 -0.038 0.000 1.169 223 A CA 1.589 53.647 52.037 0.034 0.000 0.635 223 A CB -0.912 18.110 19.000 0.036 0.000 0.810 223 A HN 0.877 nan 8.150 nan 0.000 0.446 224 D N -0.297 120.073 120.400 -0.050 0.000 2.117 224 D HA -0.094 4.544 4.640 -0.002 0.000 0.197 224 D C 2.037 178.251 176.300 -0.145 0.000 0.987 224 D CA 1.383 55.339 54.000 -0.074 0.000 0.829 224 D CB -0.369 40.401 40.800 -0.050 0.000 0.961 224 D HN 0.236 nan 8.370 nan 0.000 0.460 225 V N 0.572 120.371 119.914 -0.191 0.000 2.379 225 V HA -0.161 3.958 4.120 -0.002 0.000 0.245 225 V C 2.602 178.265 176.094 -0.719 0.000 1.044 225 V CA 0.867 62.934 62.300 -0.389 0.000 1.036 225 V CB -0.258 31.385 31.823 -0.300 0.000 0.664 225 V HN 0.049 nan 8.190 nan 0.000 0.453 226 V N 0.034 119.686 119.914 -0.436 0.000 2.427 226 V HA -0.243 3.875 4.120 -0.002 0.000 0.248 226 V C 2.540 178.528 176.094 -0.177 0.000 1.051 226 V CA 2.218 64.339 62.300 -0.297 0.000 1.048 226 V CB -0.800 31.023 31.823 -0.001 0.000 0.666 226 V HN 0.492 nan 8.190 nan 0.000 0.456 227 R N 0.460 120.871 120.500 -0.148 0.000 2.091 227 R HA -0.193 4.145 4.340 -0.002 0.000 0.238 227 R C 2.203 178.462 176.300 -0.068 0.000 1.136 227 R CA 1.938 57.987 56.100 -0.084 0.000 0.959 227 R CB -0.244 30.014 30.300 -0.070 0.000 0.856 227 R HN 0.514 nan 8.270 nan 0.000 0.437 228 N N 0.031 118.652 118.700 -0.132 0.000 2.166 228 N HA -0.155 4.583 4.740 -0.002 0.000 0.186 228 N C 1.411 176.972 175.510 0.086 0.000 1.019 228 N CA 1.148 54.161 53.050 -0.061 0.000 0.856 228 N CB -0.351 38.070 38.487 -0.109 0.000 0.993 228 N HN 0.169 nan 8.380 nan 0.000 0.426 229 F N 0.632 120.587 119.950 0.008 0.000 2.269 229 F HA 0.032 4.555 4.527 -0.007 0.000 0.301 229 F C 1.825 177.620 175.800 -0.010 0.000 1.082 229 F CA 0.414 58.417 58.000 0.006 0.000 1.360 229 F CB -0.671 38.337 39.000 0.013 0.000 1.041 229 F HN -0.007 nan 8.300 nan 0.000 0.512 230 L N -0.914 120.405 121.223 0.162 0.000 2.667 230 L HA 0.154 4.493 4.340 -0.002 0.000 0.232 230 L C 0.864 177.754 176.870 0.034 0.000 1.138 230 L CA -0.078 54.805 54.840 0.071 0.000 0.921 230 L CB -0.167 41.910 42.059 0.031 0.000 1.180 230 L HN -0.195 nan 8.230 nan 0.000 0.487 231 R N 1.137 121.662 120.500 0.040 0.000 2.641 231 R HA 0.156 4.495 4.340 -0.002 0.000 0.269 231 R C 0.248 176.557 176.300 0.015 0.000 1.074 231 R CA -0.538 55.574 56.100 0.020 0.000 1.133 231 R CB 0.468 30.780 30.300 0.020 0.000 1.029 231 R HN 0.107 nan 8.270 nan 0.000 0.488 232 Q N 2.814 122.616 119.800 0.004 0.000 2.428 232 Q HA 0.041 4.380 4.340 -0.002 0.000 0.276 232 Q C -1.728 174.273 176.000 0.002 0.000 1.059 232 Q CA -0.560 55.242 55.803 -0.002 0.000 0.923 232 Q CB 0.064 28.798 28.738 -0.007 0.000 1.283 232 Q HN 0.359 nan 8.270 nan 0.000 0.447 233 P HA 0.049 nan 4.420 nan 0.000 0.249 233 P C -0.565 176.724 177.300 -0.019 0.000 1.241 233 P CA -0.176 62.916 63.100 -0.013 0.000 0.781 233 P CB 0.120 31.810 31.700 -0.016 0.000 1.088 234 V N 1.612 121.520 119.914 -0.011 0.000 2.625 234 V HA -0.132 3.987 4.120 -0.002 0.000 0.305 234 V C 1.681 177.758 176.094 -0.029 0.000 1.055 234 V CA 1.150 63.440 62.300 -0.017 0.000 1.209 234 V CB -0.089 31.736 31.823 0.004 0.000 0.877 234 V HN 0.194 nan 8.190 nan 0.000 0.489 235 K N 2.978 123.350 120.400 -0.046 0.000 2.370 235 K HA 0.523 4.842 4.320 -0.002 0.000 0.194 235 K C 0.300 176.867 176.600 -0.055 0.000 1.070 235 K CA 0.699 56.954 56.287 -0.054 0.000 0.998 235 K CB 1.023 33.480 32.500 -0.072 0.000 0.911 235 K HN 0.781 nan 8.250 nan 0.000 0.533 236 A N 1.062 123.850 122.820 -0.054 0.000 2.594 236 A HA 0.653 4.972 4.320 -0.002 0.000 0.295 236 A C -2.175 175.388 177.584 -0.036 0.000 1.071 236 A CA -0.678 51.330 52.037 -0.048 0.000 0.685 236 A CB 1.476 20.441 19.000 -0.058 0.000 1.285 236 A HN 0.063 nan 8.150 nan 0.000 0.405 237 L N 1.473 122.678 121.223 -0.029 0.000 2.436 237 L HA 0.752 5.090 4.340 -0.002 0.000 0.268 237 L C -1.516 175.339 176.870 -0.024 0.000 0.974 237 L CA -0.213 54.611 54.840 -0.027 0.000 0.826 237 L CB 1.526 43.578 42.059 -0.012 0.000 1.291 237 L HN 0.618 nan 8.230 nan 0.000 0.406 238 I N 5.777 126.331 120.570 -0.026 0.000 2.321 238 I HA 0.372 4.541 4.170 -0.002 0.000 0.291 238 I C -0.703 175.400 176.117 -0.023 0.000 0.998 238 I CA -0.419 60.872 61.300 -0.015 0.000 1.227 238 I CB 1.288 39.289 38.000 0.003 0.000 1.368 238 I HN 0.448 nan 8.210 nan 0.000 0.466 239 L N 7.022 128.238 121.223 -0.011 0.000 2.307 239 L HA 0.532 4.871 4.340 -0.002 0.000 0.284 239 L C -0.001 176.863 176.870 -0.011 0.000 1.023 239 L CA -0.692 54.146 54.840 -0.004 0.000 0.810 239 L CB 1.187 43.258 42.059 0.019 0.000 1.231 239 L HN 0.496 nan 8.230 nan 0.000 0.423 240 R N 2.189 122.678 120.500 -0.018 0.000 2.239 240 R HA 0.338 4.676 4.340 -0.002 0.000 0.332 240 R C -0.291 175.969 176.300 -0.067 0.000 0.988 240 R CA -0.292 55.796 56.100 -0.020 0.000 0.859 240 R CB 1.533 31.832 30.300 -0.001 0.000 1.148 240 R HN 0.767 nan 8.270 nan 0.000 0.482 241 S N 2.063 117.708 115.700 -0.091 0.000 2.745 241 S HA 0.428 4.897 4.470 -0.002 0.000 0.292 241 S C -0.111 174.406 174.600 -0.139 0.000 1.127 241 S CA -0.808 57.252 58.200 -0.232 0.000 1.007 241 S CB 0.493 63.588 63.200 -0.175 0.000 1.165 241 S HN 0.427 nan 8.310 nan 0.000 0.544 242 Y N 0.878 121.195 120.300 0.028 0.000 2.346 242 Y HA 0.471 5.028 4.550 0.012 0.000 0.330 242 Y C 1.943 177.856 175.900 0.021 0.000 1.178 242 Y CA 0.090 58.203 58.100 0.022 0.000 1.331 242 Y CB -0.151 38.317 38.460 0.012 0.000 1.253 242 Y HN 1.177 nan 8.280 nan 0.000 0.529 243 G N 1.231 110.147 108.800 0.193 0.000 2.700 243 G HA2 -0.424 3.534 3.960 -0.002 0.000 0.350 243 G HA3 -0.424 3.534 3.960 -0.002 0.000 0.350 243 G C 0.922 175.870 174.900 0.080 0.000 1.250 243 G CA 1.418 46.583 45.100 0.109 0.000 0.978 243 G HN 1.205 nan 8.290 nan 0.000 0.551 244 V N -1.043 118.913 119.914 0.070 0.000 3.623 244 V HA 0.539 4.658 4.120 -0.002 0.000 0.274 244 V C 1.638 177.763 176.094 0.051 0.000 1.244 244 V CA 1.084 63.415 62.300 0.052 0.000 1.182 244 V CB -0.479 31.370 31.823 0.044 0.000 0.925 244 V HN 2.733 nan 8.190 nan 0.000 0.462 245 G N 0.132 108.968 108.800 0.060 0.000 2.157 245 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.118 245 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.118 245 G C -0.363 174.568 174.900 0.052 0.000 1.032 245 G CA -0.206 44.920 45.100 0.043 0.000 0.697 245 G HN 0.526 nan 8.290 nan 0.000 0.495 246 N N 0.534 119.286 118.700 0.087 0.000 2.508 246 N HA 0.826 5.565 4.740 -0.002 0.000 0.285 246 N C 0.269 175.820 175.510 0.070 0.000 1.144 246 N CA 0.690 53.809 53.050 0.116 0.000 0.978 246 N CB 1.938 40.529 38.487 0.173 0.000 1.180 246 N HN 1.006 nan 8.380 nan 0.000 0.484 247 A N 1.061 123.924 122.820 0.072 0.000 2.602 247 A HA 0.667 4.986 4.320 -0.002 0.000 0.290 247 A C -2.782 174.803 177.584 0.001 0.000 1.114 247 A CA -1.111 50.900 52.037 -0.044 0.000 0.683 247 A CB 0.400 19.401 19.000 0.002 0.000 1.281 247 A HN 0.402 nan 8.150 nan 0.000 0.416 248 P HA 0.141 nan 4.420 nan 0.000 0.265 248 P C -0.252 177.026 177.300 -0.037 0.000 1.187 248 P CA 0.332 63.310 63.100 -0.205 0.000 0.766 248 P CB 0.389 31.753 31.700 -0.560 0.000 0.820 249 Q N 0.677 120.489 119.800 0.021 0.000 2.198 249 Q HA 0.064 4.403 4.340 -0.002 0.000 0.209 249 Q C 0.052 176.100 176.000 0.081 0.000 0.848 249 Q CA -0.185 55.667 55.803 0.081 0.000 0.974 249 Q CB -0.175 28.592 28.738 0.049 0.000 1.115 249 Q HN 0.627 nan 8.270 nan 0.000 0.494 250 N N -0.161 118.580 118.700 0.068 0.000 2.492 250 N HA -0.021 4.718 4.740 -0.002 0.000 0.260 250 N C 0.825 176.402 175.510 0.111 0.000 1.215 250 N CA -0.184 52.906 53.050 0.066 0.000 0.923 250 N CB 0.846 39.355 38.487 0.036 0.000 1.092 250 N HN -0.273 nan 8.380 nan 0.000 0.448 251 K N 1.821 122.262 120.400 0.068 0.000 2.074 251 K HA -0.230 4.089 4.320 -0.002 0.000 0.209 251 K C 1.916 178.552 176.600 0.060 0.000 1.048 251 K CA 1.661 57.982 56.287 0.056 0.000 0.926 251 K CB -0.840 31.678 32.500 0.030 0.000 0.713 251 K HN 0.782 nan 8.250 nan 0.000 0.444 252 A N 1.043 123.902 122.820 0.066 0.000 1.908 252 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 252 A C 2.100 179.733 177.584 0.081 0.000 1.181 252 A CA 1.468 53.539 52.037 0.056 0.000 0.627 252 A CB -0.717 18.313 19.000 0.050 0.000 0.818 252 A HN 0.334 nan 8.150 nan 0.000 0.445 253 F N 0.575 120.507 119.950 -0.030 0.000 2.084 253 F HA -0.101 4.421 4.527 -0.009 0.000 0.296 253 F C 1.899 177.685 175.800 -0.023 0.000 1.111 253 F CA 1.773 59.752 58.000 -0.035 0.000 1.224 253 F CB -0.344 38.632 39.000 -0.041 0.000 0.991 253 F HN 0.127 nan 8.300 nan 0.000 0.471 254 L N -0.003 121.213 121.223 -0.011 0.000 2.131 254 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 254 L C 2.559 179.353 176.870 -0.127 0.000 1.092 254 L CA 1.555 56.322 54.840 -0.121 0.000 0.759 254 L CB -0.855 41.227 42.059 0.038 0.000 0.903 254 L HN 0.324 nan 8.230 nan 0.000 0.435 255 Q N 0.054 119.811 119.800 -0.071 0.000 2.079 255 Q HA -0.209 4.129 4.340 -0.002 0.000 0.200 255 Q C 2.117 178.062 176.000 -0.092 0.000 0.974 255 Q CA 1.300 57.068 55.803 -0.058 0.000 0.840 255 Q CB 0.185 28.907 28.738 -0.027 0.000 0.898 255 Q HN 0.359 nan 8.270 nan 0.000 0.430 256 E N 0.436 120.561 120.200 -0.125 0.000 2.118 256 E HA -0.179 4.169 4.350 -0.002 0.000 0.195 256 E C 2.079 178.582 176.600 -0.161 0.000 0.992 256 E CA 0.953 57.274 56.400 -0.132 0.000 0.804 256 E CB -0.162 29.454 29.700 -0.140 0.000 0.741 256 E HN 0.461 nan 8.360 nan 0.000 0.458 257 L N 0.406 121.479 121.223 -0.249 0.000 2.072 257 L HA -0.181 4.158 4.340 -0.002 0.000 0.205 257 L C 2.674 179.466 176.870 -0.129 0.000 1.079 257 L CA 0.937 55.645 54.840 -0.221 0.000 0.752 257 L CB -0.347 41.519 42.059 -0.321 0.000 0.906 257 L HN 0.104 nan 8.230 nan 0.000 0.436 258 Q N 0.770 120.506 119.800 -0.107 0.000 2.079 258 Q HA -0.211 4.127 4.340 -0.002 0.000 0.200 258 Q C 1.951 177.918 176.000 -0.054 0.000 0.974 258 Q CA 1.664 57.429 55.803 -0.064 0.000 0.840 258 Q CB -0.033 28.680 28.738 -0.043 0.000 0.898 258 Q HN 0.432 nan 8.270 nan 0.000 0.430 259 E N -0.605 119.560 120.200 -0.058 0.000 2.150 259 E HA -0.147 4.201 4.350 -0.002 0.000 0.193 259 E C 1.799 178.372 176.600 -0.045 0.000 0.985 259 E CA 0.801 57.174 56.400 -0.045 0.000 0.814 259 E CB -0.158 29.516 29.700 -0.044 0.000 0.752 259 E HN 0.488 nan 8.360 nan 0.000 0.466 260 A N 0.758 123.545 122.820 -0.055 0.000 1.873 260 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 260 A C 2.324 179.881 177.584 -0.043 0.000 1.186 260 A CA 1.441 53.449 52.037 -0.047 0.000 0.616 260 A CB -0.389 18.579 19.000 -0.054 0.000 0.823 260 A HN 0.096 nan 8.150 nan 0.000 0.442 261 S N 0.012 115.684 115.700 -0.048 0.000 2.423 261 S HA -0.118 4.351 4.470 -0.002 0.000 0.231 261 S C 1.461 176.039 174.600 -0.036 0.000 1.014 261 S CA 1.269 59.444 58.200 -0.042 0.000 0.965 261 S CB -0.364 62.810 63.200 -0.044 0.000 0.785 261 S HN 0.574 nan 8.310 nan 0.000 0.495 262 D N 1.135 121.514 120.400 -0.034 0.000 2.178 262 D HA -0.001 4.638 4.640 -0.002 0.000 0.202 262 D C 1.782 178.065 176.300 -0.027 0.000 0.974 262 D CA 0.762 54.745 54.000 -0.029 0.000 0.841 262 D CB -0.130 40.654 40.800 -0.026 0.000 0.953 262 D HN 0.279 nan 8.370 nan 0.000 0.478 263 R N -0.519 119.963 120.500 -0.029 0.000 2.313 263 R HA 0.181 4.519 4.340 -0.002 0.000 0.199 263 R C 1.159 177.442 176.300 -0.028 0.000 0.958 263 R CA 0.569 56.653 56.100 -0.027 0.000 1.047 263 R CB 0.322 30.606 30.300 -0.026 0.000 0.955 263 R HN 0.157 nan 8.270 nan 0.000 0.481 264 G N 0.947 109.729 108.800 -0.031 0.000 2.141 264 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.242 264 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.242 264 G C 0.140 175.018 174.900 -0.037 0.000 0.982 264 G CA -0.390 44.690 45.100 -0.033 0.000 0.662 264 G HN 0.214 nan 8.290 nan 0.000 0.527 265 I N 1.041 121.590 120.570 -0.036 0.000 2.474 265 I HA 0.338 4.506 4.170 -0.002 0.000 0.287 265 I C 0.777 176.870 176.117 -0.041 0.000 1.048 265 I CA -0.767 60.510 61.300 -0.038 0.000 1.383 265 I CB 1.595 39.576 38.000 -0.033 0.000 1.412 265 I HN -0.116 nan 8.210 nan 0.000 0.531 266 V N 7.683 127.571 119.914 -0.044 0.000 2.368 266 V HA 0.166 4.285 4.120 -0.002 0.000 0.266 266 V C 0.111 176.181 176.094 -0.039 0.000 1.045 266 V CA -0.450 61.824 62.300 -0.043 0.000 0.899 266 V CB 1.125 32.919 31.823 -0.049 0.000 1.006 266 V HN 0.368 nan 8.190 nan 0.000 0.470 267 V N 6.479 126.371 119.914 -0.037 0.000 2.370 267 V HA 0.470 4.588 4.120 -0.002 0.000 0.283 267 V C -0.049 176.029 176.094 -0.027 0.000 1.023 267 V CA -0.476 61.803 62.300 -0.034 0.000 0.857 267 V CB 1.713 33.509 31.823 -0.044 0.000 0.985 267 V HN 0.592 nan 8.190 nan 0.000 0.443 268 V N 3.910 123.811 119.914 -0.021 0.000 2.555 268 V HA 0.489 4.607 4.120 -0.002 0.000 0.302 268 V C -0.227 175.863 176.094 -0.007 0.000 1.038 268 V CA -0.799 61.493 62.300 -0.014 0.000 0.887 268 V CB 2.073 33.889 31.823 -0.013 0.000 0.991 268 V HN 0.864 nan 8.190 nan 0.000 0.434 269 N N 3.817 122.516 118.700 -0.002 0.000 2.408 269 N HA 0.660 5.399 4.740 -0.002 0.000 0.280 269 N C -1.157 174.356 175.510 0.005 0.000 1.002 269 N CA -0.235 52.816 53.050 0.003 0.000 0.907 269 N CB 0.918 39.410 38.487 0.008 0.000 1.161 269 N HN 0.656 nan 8.380 nan 0.000 0.488 270 L N 0.566 121.791 121.223 0.003 0.000 2.301 270 L HA 0.547 4.886 4.340 -0.002 0.000 0.264 270 L C 0.550 177.424 176.870 0.006 0.000 1.016 270 L CA -1.034 53.810 54.840 0.007 0.000 0.821 270 L CB 2.017 44.080 42.059 0.007 0.000 1.346 270 L HN 0.397 nan 8.230 nan 0.000 0.429 271 T N -1.043 113.520 114.554 0.014 0.000 2.918 271 T HA 0.162 4.510 4.350 -0.002 0.000 0.283 271 T C 0.520 175.236 174.700 0.026 0.000 1.001 271 T CA -0.105 62.009 62.100 0.024 0.000 1.041 271 T CB 1.264 70.152 68.868 0.033 0.000 1.028 271 T HN 0.652 nan 8.240 nan 0.000 0.511 272 Q N 0.791 120.618 119.800 0.044 0.000 2.432 272 Q HA 0.132 4.471 4.340 -0.002 0.000 0.205 272 Q C 0.581 176.611 176.000 0.049 0.000 0.945 272 Q CA -0.020 55.815 55.803 0.053 0.000 0.924 272 Q CB 0.062 28.857 28.738 0.094 0.000 1.016 272 Q HN 0.665 nan 8.270 nan 0.000 0.503 273 C N 0.382 119.710 119.300 0.047 0.000 2.705 273 C HA 0.061 4.519 4.460 -0.002 0.000 0.382 273 C C 1.951 176.954 174.990 0.021 0.000 1.322 273 C CA -0.144 58.895 59.018 0.036 0.000 2.290 273 C CB 0.117 27.878 27.740 0.037 0.000 2.650 273 C HN 0.527 nan 8.230 nan 0.000 0.695 274 M N 1.378 120.987 119.600 0.015 0.000 2.419 274 M HA -0.007 4.472 4.480 -0.002 0.000 0.264 274 M C 0.773 177.072 176.300 -0.001 0.000 1.082 274 M CA 0.981 56.283 55.300 0.004 0.000 1.119 274 M CB -0.330 32.273 32.600 0.004 0.000 1.398 274 M HN 0.902 nan 8.290 nan 0.000 0.453 275 S N -1.418 114.286 115.700 0.007 0.000 2.615 275 S HA 0.830 5.298 4.470 -0.002 0.000 0.269 275 S C -0.314 174.294 174.600 0.012 0.000 1.161 275 S CA -0.279 57.924 58.200 0.006 0.000 0.817 275 S CB 1.684 64.887 63.200 0.005 0.000 1.131 275 S HN 0.541 nan 8.310 nan 0.000 0.467 276 G N 0.765 109.572 108.800 0.012 0.000 2.612 276 G HA2 0.115 4.073 3.960 -0.002 0.000 0.686 276 G HA3 0.115 4.073 3.960 -0.002 0.000 0.686 276 G C -1.477 173.434 174.900 0.017 0.000 1.274 276 G CA -0.875 44.235 45.100 0.016 0.000 0.849 276 G HN 0.803 nan 8.290 nan 0.000 0.595 277 K N -0.740 119.671 120.400 0.020 0.000 2.095 277 K HA 0.687 5.006 4.320 -0.002 0.000 0.252 277 K C 0.645 177.260 176.600 0.024 0.000 0.977 277 K CA -0.517 55.782 56.287 0.021 0.000 0.900 277 K CB 2.111 34.623 32.500 0.020 0.000 1.060 277 K HN 1.057 nan 8.250 nan 0.000 0.449 278 V N -0.486 119.442 119.914 0.023 0.000 2.539 278 V HA 0.433 4.551 4.120 -0.002 0.000 0.292 278 V C -0.546 175.564 176.094 0.026 0.000 1.045 278 V CA -0.735 61.581 62.300 0.026 0.000 0.945 278 V CB 1.279 33.116 31.823 0.023 0.000 0.993 278 V HN 0.647 nan 8.190 nan 0.000 0.464 279 N N 5.192 123.909 118.700 0.029 0.000 2.576 279 N HA 0.442 5.181 4.740 -0.002 0.000 0.269 279 N C -0.549 174.980 175.510 0.032 0.000 1.058 279 N CA -0.481 52.586 53.050 0.028 0.000 0.860 279 N CB 1.662 40.165 38.487 0.027 0.000 1.249 279 N HN 0.662 nan 8.380 nan 0.000 0.525 287 N N 1.144 119.899 118.700 0.092 0.000 2.373 287 N HA 0.567 5.305 4.740 -0.002 0.000 0.181 287 N C 2.277 177.916 175.510 0.215 0.000 1.082 287 N CA 1.437 54.594 53.050 0.179 0.000 0.885 287 N CB -0.122 38.475 38.487 0.183 0.000 0.977 287 N HN 0.780 nan 8.380 nan 0.000 0.462 288 A N 0.106 122.981 122.820 0.092 0.000 1.898 288 A HA 0.150 4.468 4.320 -0.002 0.000 0.216 288 A C 2.224 179.877 177.584 0.114 0.000 1.181 288 A CA 1.230 53.311 52.037 0.074 0.000 0.620 288 A CB -0.321 18.713 19.000 0.057 0.000 0.819 288 A HN 0.409 nan 8.150 nan 0.000 0.442 289 L N -0.444 120.843 121.223 0.106 0.000 2.044 289 L HA -0.001 4.338 4.340 -0.002 0.000 0.205 289 L C 2.858 179.766 176.870 0.063 0.000 1.075 289 L CA 1.895 56.783 54.840 0.080 0.000 0.747 289 L CB -0.868 41.237 42.059 0.078 0.000 0.903 289 L HN 0.367 nan 8.230 nan 0.000 0.435 290 A N -1.894 120.974 122.820 0.080 0.000 2.015 290 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 290 A C 2.036 179.625 177.584 0.009 0.000 1.163 290 A CA 1.544 53.603 52.037 0.037 0.000 0.646 290 A CB -0.827 18.193 19.000 0.034 0.000 0.806 290 A HN 0.568 nan 8.150 nan 0.000 0.448 291 H N -0.888 118.182 119.070 -0.000 0.000 2.502 291 H HA 0.264 4.816 4.556 -0.006 0.000 0.283 291 H C 1.973 177.292 175.328 -0.014 0.000 1.015 291 H CA 0.945 56.990 56.048 -0.004 0.000 1.298 291 H CB 0.078 29.841 29.762 0.002 0.000 1.411 291 H HN 0.487 nan 8.280 nan 0.000 0.556 292 A N -0.459 122.408 122.820 0.079 0.000 2.278 292 A HA 0.394 4.712 4.320 -0.002 0.000 0.212 292 A C 1.812 179.382 177.584 -0.023 0.000 1.213 292 A CA 0.696 52.740 52.037 0.012 0.000 0.840 292 A CB -0.520 18.465 19.000 -0.024 0.000 0.866 292 A HN 0.495 nan 8.150 nan 0.000 0.489 293 G N -1.479 107.307 108.800 -0.023 0.000 2.176 293 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.253 293 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.253 293 G C 0.202 175.080 174.900 -0.036 0.000 0.979 293 G CA 0.070 45.147 45.100 -0.038 0.000 0.641 293 G HN 0.768 nan 8.290 nan 0.000 0.530 294 V N 2.563 122.460 119.914 -0.028 0.000 2.637 294 V HA 0.390 4.508 4.120 -0.002 0.000 0.296 294 V C 0.984 177.068 176.094 -0.017 0.000 1.046 294 V CA -0.394 61.892 62.300 -0.024 0.000 1.066 294 V CB 1.271 33.086 31.823 -0.014 0.000 0.968 294 V HN 0.249 nan 8.190 nan 0.000 0.483 295 I N 3.667 124.227 120.570 -0.018 0.000 2.385 295 I HA 0.412 4.580 4.170 -0.002 0.000 0.294 295 I C 0.916 177.030 176.117 -0.006 0.000 0.988 295 I CA 0.048 61.339 61.300 -0.014 0.000 1.265 295 I CB 1.214 39.203 38.000 -0.019 0.000 1.388 295 I HN 0.709 nan 8.210 nan 0.000 0.480 296 G N 3.221 112.021 108.800 -0.000 0.000 2.403 296 G HA2 0.400 4.358 3.960 -0.002 0.000 0.259 296 G HA3 0.400 4.358 3.960 -0.002 0.000 0.259 296 G C 0.666 175.570 174.900 0.006 0.000 1.244 296 G CA -0.402 44.702 45.100 0.006 0.000 0.849 296 G HN 0.874 nan 8.290 nan 0.000 0.532 297 G N 0.485 109.291 108.800 0.009 0.000 3.371 297 G HA2 0.534 4.493 3.960 -0.002 0.000 0.248 297 G HA3 0.534 4.493 3.960 -0.002 0.000 0.248 297 G C 1.146 176.056 174.900 0.017 0.000 1.161 297 G CA 1.030 46.137 45.100 0.011 0.000 0.796 297 G HN 1.685 nan 8.290 nan 0.000 0.539 298 A N 1.665 124.496 122.820 0.017 0.000 5.395 298 A HA -0.301 4.017 4.320 -0.002 0.000 0.324 298 A C 1.504 179.100 177.584 0.019 0.000 1.813 298 A CA 1.853 53.902 52.037 0.019 0.000 0.714 298 A CB -1.272 17.741 19.000 0.022 0.000 1.374 298 A HN 0.796 nan 8.150 nan 0.000 0.390 299 D N -0.284 120.128 120.400 0.020 0.000 2.463 299 D HA 0.385 5.024 4.640 -0.002 0.000 0.224 299 D C 0.529 176.837 176.300 0.014 0.000 1.174 299 D CA 0.064 54.073 54.000 0.016 0.000 0.829 299 D CB -0.559 40.250 40.800 0.015 0.000 0.993 299 D HN 0.600 nan 8.370 nan 0.000 0.497 300 M N 1.388 121.000 119.600 0.020 0.000 2.249 300 M HA 0.083 4.562 4.480 -0.002 0.000 0.340 300 M C 0.828 177.132 176.300 0.006 0.000 1.166 300 M CA 0.220 55.534 55.300 0.023 0.000 1.115 300 M CB 0.825 33.448 32.600 0.039 0.000 1.606 300 M HN 0.027 nan 8.290 nan 0.000 0.448 301 T N -0.525 114.024 114.554 -0.008 0.000 2.766 301 T HA 0.180 4.528 4.350 -0.002 0.000 0.295 301 T C 1.153 175.835 174.700 -0.030 0.000 1.024 301 T CA -1.090 60.987 62.100 -0.037 0.000 1.018 301 T CB 0.816 69.637 68.868 -0.078 0.000 1.002 301 T HN 0.448 nan 8.240 nan 0.000 0.532 302 V N 1.413 121.301 119.914 -0.043 0.000 2.427 302 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 302 V C 2.722 178.803 176.094 -0.022 0.000 1.051 302 V CA 1.982 64.276 62.300 -0.010 0.000 1.048 302 V CB -1.085 30.744 31.823 0.009 0.000 0.666 302 V HN 0.876 nan 8.190 nan 0.000 0.456 303 E N 0.675 120.767 120.200 -0.180 0.000 2.051 303 E HA -0.173 4.175 4.350 -0.002 0.000 0.192 303 E C 2.269 178.823 176.600 -0.076 0.000 0.991 303 E CA 1.605 57.799 56.400 -0.342 0.000 0.799 303 E CB -0.573 28.752 29.700 -0.625 0.000 0.748 303 E HN 0.588 nan 8.360 nan 0.000 0.449 304 A N 0.209 123.019 122.820 -0.017 0.000 1.898 304 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 304 A C 2.351 180.009 177.584 0.125 0.000 1.181 304 A CA 1.891 54.012 52.037 0.140 0.000 0.620 304 A CB -0.916 18.168 19.000 0.140 0.000 0.819 304 A HN 0.257 nan 8.150 nan 0.000 0.442 305 T N 0.514 115.106 114.554 0.062 0.000 2.746 305 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 305 T C 1.863 176.598 174.700 0.058 0.000 1.039 305 T CA 1.268 63.388 62.100 0.034 0.000 1.142 305 T CB -0.311 68.575 68.868 0.031 0.000 0.866 305 T HN 0.300 nan 8.240 nan 0.000 0.444 306 L N 1.912 123.213 121.223 0.131 0.000 2.017 306 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 306 L C 2.660 179.727 176.870 0.328 0.000 1.073 306 L CA 2.581 57.569 54.840 0.246 0.000 0.745 306 L CB -1.532 40.733 42.059 0.343 0.000 0.894 306 L HN 0.467 nan 8.230 nan 0.000 0.432 307 T N -3.151 111.535 114.554 0.220 0.000 2.904 307 T HA -0.205 4.143 4.350 -0.002 0.000 0.267 307 T C 1.941 176.665 174.700 0.040 0.000 1.059 307 T CA 1.193 63.389 62.100 0.160 0.000 1.137 307 T CB -0.245 68.613 68.868 -0.017 0.000 0.879 307 T HN 0.285 nan 8.240 nan 0.000 0.467 308 K N 0.733 120.977 120.400 -0.260 0.000 2.057 308 K HA 0.085 4.404 4.320 -0.002 0.000 0.206 308 K C 2.288 178.752 176.600 -0.227 0.000 1.050 308 K CA 0.920 56.751 56.287 -0.761 0.000 0.935 308 K CB -0.327 31.691 32.500 -0.804 0.000 0.715 308 K HN 0.363 nan 8.250 nan 0.000 0.439 309 L N -0.135 121.048 121.223 -0.066 0.000 2.093 309 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 309 L C 2.220 179.093 176.870 0.004 0.000 1.085 309 L CA 1.274 56.093 54.840 -0.035 0.000 0.755 309 L CB -0.390 41.658 42.059 -0.018 0.000 0.904 309 L HN 0.294 nan 8.230 nan 0.000 0.435 310 H N -1.825 117.284 119.070 0.064 0.000 2.353 310 H HA -0.242 4.312 4.556 -0.003 0.000 0.300 310 H C 1.934 177.335 175.328 0.122 0.000 1.090 310 H CA 2.328 58.458 56.048 0.136 0.000 1.327 310 H CB -0.218 29.735 29.762 0.319 0.000 1.383 310 H HN 0.324 nan 8.280 nan 0.000 0.508 311 Y N 0.756 121.125 120.300 0.115 0.000 2.097 311 Y HA -0.251 4.295 4.550 -0.007 0.000 0.282 311 Y C 2.021 177.899 175.900 -0.037 0.000 1.152 311 Y CA 1.562 59.683 58.100 0.035 0.000 1.136 311 Y CB -0.382 38.045 38.460 -0.055 0.000 0.975 311 Y HN 0.072 nan 8.280 nan 0.000 0.498 312 L N -0.004 120.989 121.223 -0.383 0.000 2.083 312 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 312 L C 2.419 179.123 176.870 -0.277 0.000 1.083 312 L CA 1.127 55.694 54.840 -0.455 0.000 0.752 312 L CB -0.541 41.365 42.059 -0.256 0.000 0.899 312 L HN 0.342 nan 8.230 nan 0.000 0.433 313 L N -1.166 119.956 121.223 -0.169 0.000 2.291 313 L HA -0.104 4.235 4.340 -0.002 0.000 0.214 313 L C 2.350 179.159 176.870 -0.102 0.000 1.120 313 L CA 0.595 55.359 54.840 -0.126 0.000 0.799 313 L CB -0.250 41.737 42.059 -0.121 0.000 0.925 313 L HN 0.154 nan 8.230 nan 0.000 0.446 314 S N -0.842 114.806 115.700 -0.086 0.000 2.562 314 S HA -0.040 4.428 4.470 -0.002 0.000 0.221 314 S C 1.536 176.098 174.600 -0.064 0.000 0.975 314 S CA 0.460 58.641 58.200 -0.032 0.000 0.918 314 S CB 0.059 63.295 63.200 0.060 0.000 0.772 314 S HN 0.381 nan 8.310 nan 0.000 0.531 315 Q N 0.668 120.375 119.800 -0.156 0.000 2.319 315 Q HA 0.201 4.539 4.340 -0.002 0.000 0.202 315 Q C 0.004 175.945 176.000 -0.098 0.000 0.896 315 Q CA 0.097 55.813 55.803 -0.144 0.000 0.942 315 Q CB -0.027 28.540 28.738 -0.284 0.000 1.083 315 Q HN 0.386 nan 8.270 nan 0.000 0.510 316 E N 0.018 120.164 120.200 -0.089 0.000 2.971 316 E HA -0.211 4.138 4.350 -0.002 0.000 0.278 316 E C -0.360 176.199 176.600 -0.068 0.000 1.009 316 E CA 0.339 56.700 56.400 -0.065 0.000 0.862 316 E CB -2.166 27.510 29.700 -0.040 0.000 1.436 316 E HN 0.398 nan 8.360 nan 0.000 0.434 317 L N 1.261 122.428 121.223 -0.094 0.000 2.473 317 L HA 0.065 4.403 4.340 -0.002 0.000 0.268 317 L C 1.145 177.974 176.870 -0.068 0.000 1.215 317 L CA -0.017 54.772 54.840 -0.084 0.000 0.823 317 L CB 0.244 42.235 42.059 -0.114 0.000 1.099 317 L HN -0.120 nan 8.230 nan 0.000 0.483 318 D N 0.244 120.612 120.400 -0.054 0.000 2.400 318 D HA -0.004 4.634 4.640 -0.002 0.000 0.238 318 D C 1.150 177.419 176.300 -0.051 0.000 1.157 318 D CA -0.031 53.942 54.000 -0.045 0.000 0.889 318 D CB 0.808 41.587 40.800 -0.036 0.000 1.199 318 D HN 0.560 nan 8.370 nan 0.000 0.436 319 T N 1.480 116.007 114.554 -0.046 0.000 2.759 319 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 319 T C 1.484 176.158 174.700 -0.044 0.000 1.042 319 T CA 1.345 63.417 62.100 -0.047 0.000 1.140 319 T CB -0.031 68.812 68.868 -0.041 0.000 0.864 319 T HN 0.377 nan 8.240 nan 0.000 0.455 320 E N 0.881 121.058 120.200 -0.038 0.000 2.110 320 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 320 E C 2.491 179.070 176.600 -0.035 0.000 0.988 320 E CA 1.229 57.608 56.400 -0.034 0.000 0.804 320 E CB -0.765 28.918 29.700 -0.029 0.000 0.745 320 E HN 0.389 nan 8.360 nan 0.000 0.458 321 T N 0.707 115.238 114.554 -0.038 0.000 2.777 321 T HA -0.047 4.301 4.350 -0.002 0.000 0.266 321 T C 1.928 176.600 174.700 -0.048 0.000 1.040 321 T CA 0.883 62.959 62.100 -0.040 0.000 1.141 321 T CB -0.217 68.625 68.868 -0.044 0.000 0.868 321 T HN 0.081 nan 8.240 nan 0.000 0.444 322 I N 0.659 121.193 120.570 -0.060 0.000 2.179 322 I HA -0.166 4.002 4.170 -0.002 0.000 0.242 322 I C 2.813 178.898 176.117 -0.053 0.000 1.088 322 I CA 1.312 62.570 61.300 -0.070 0.000 1.357 322 I CB -0.314 37.637 38.000 -0.081 0.000 1.051 322 I HN 0.111 nan 8.210 nan 0.000 0.409 323 R N 0.651 121.124 120.500 -0.045 0.000 2.091 323 R HA -0.222 4.117 4.340 -0.002 0.000 0.238 323 R C 2.345 178.628 176.300 -0.029 0.000 1.136 323 R CA 1.535 57.612 56.100 -0.037 0.000 0.959 323 R CB -0.272 30.007 30.300 -0.036 0.000 0.856 323 R HN 0.294 nan 8.270 nan 0.000 0.437 324 K N 0.311 120.695 120.400 -0.026 0.000 2.057 324 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 324 K C 2.034 178.627 176.600 -0.010 0.000 1.050 324 K CA 1.272 57.548 56.287 -0.017 0.000 0.935 324 K CB -0.055 32.436 32.500 -0.016 0.000 0.715 324 K HN 0.154 nan 8.250 nan 0.000 0.439 325 A N 0.917 123.728 122.820 -0.015 0.000 1.972 325 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 325 A C 2.031 179.615 177.584 -0.001 0.000 1.169 325 A CA 1.254 53.290 52.037 -0.002 0.000 0.635 325 A CB -0.384 18.610 19.000 -0.010 0.000 0.810 325 A HN 0.277 nan 8.150 nan 0.000 0.446 326 M N 0.798 120.386 119.600 -0.020 0.000 2.202 326 M HA -0.113 4.366 4.480 -0.002 0.000 0.262 326 M C 2.147 178.446 176.300 -0.001 0.000 1.063 326 M CA 1.945 57.231 55.300 -0.023 0.000 1.097 326 M CB -1.341 31.240 32.600 -0.032 0.000 1.382 326 M HN 0.634 nan 8.290 nan 0.000 0.413 327 S N -1.573 114.128 115.700 0.002 0.000 2.575 327 S HA 0.127 4.595 4.470 -0.002 0.000 0.215 327 S C 0.696 175.308 174.600 0.021 0.000 0.966 327 S CA -0.329 57.877 58.200 0.010 0.000 0.911 327 S CB 0.012 63.214 63.200 0.003 0.000 0.780 327 S HN 0.481 nan 8.310 nan 0.000 0.514 328 Q N 1.887 121.704 119.800 0.027 0.000 2.230 328 Q HA 0.362 4.700 4.340 -0.002 0.000 0.248 328 Q C -0.784 175.251 176.000 0.060 0.000 0.915 328 Q CA -0.621 55.204 55.803 0.038 0.000 0.900 328 Q CB 0.705 29.465 28.738 0.037 0.000 1.229 328 Q HN 0.240 nan 8.270 nan 0.000 0.439 329 N N 2.488 121.221 118.700 0.056 0.000 2.508 329 N HA 0.066 4.804 4.740 -0.002 0.000 0.253 329 N C 0.075 175.632 175.510 0.080 0.000 1.145 329 N CA 0.189 53.279 53.050 0.068 0.000 0.973 329 N CB 0.220 38.733 38.487 0.045 0.000 1.305 329 N HN 0.607 nan 8.380 nan 0.000 0.506 330 L N 1.737 123.038 121.223 0.130 0.000 2.209 330 L HA 0.136 4.475 4.340 -0.002 0.000 0.207 330 L C 1.201 178.125 176.870 0.090 0.000 1.094 330 L CA 0.592 55.516 54.840 0.141 0.000 0.790 330 L CB -0.011 42.190 42.059 0.238 0.000 0.932 330 L HN 0.391 nan 8.230 nan 0.000 0.447 331 R N -0.562 119.967 120.500 0.048 0.000 2.544 331 R HA 0.269 4.608 4.340 -0.002 0.000 0.426 331 R C 0.666 176.916 176.300 -0.084 0.000 0.943 331 R CA 0.665 56.717 56.100 -0.079 0.000 1.162 331 R CB 1.028 31.137 30.300 -0.317 0.000 1.588 331 R HN 0.284 nan 8.270 nan 0.000 0.563 332 G N 2.198 110.986 108.800 -0.019 0.000 2.157 332 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.239 332 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.239 332 G C 0.768 175.660 174.900 -0.014 0.000 0.982 332 G CA 0.482 45.575 45.100 -0.013 0.000 0.650 332 G HN 0.411 nan 8.290 nan 0.000 0.527 333 E N -0.010 120.189 120.200 -0.001 0.000 2.482 333 E HA 0.187 4.535 4.350 -0.002 0.000 0.196 333 E C 1.004 177.634 176.600 0.050 0.000 1.047 333 E CA 0.675 57.092 56.400 0.027 0.000 0.869 333 E CB 0.380 30.154 29.700 0.123 0.000 0.836 333 E HN 0.986 nan 8.360 nan 0.000 0.520 334 L N 0.078 121.330 121.223 0.048 0.000 2.434 334 L HA 0.418 4.757 4.340 -0.002 0.000 0.260 334 L C -1.345 175.544 176.870 0.032 0.000 0.983 334 L CA -0.557 54.308 54.840 0.042 0.000 0.820 334 L CB 2.472 44.564 42.059 0.055 0.000 1.361 334 L HN -0.278 nan 8.230 nan 0.000 0.410 335 T N 4.719 119.288 114.554 0.026 0.000 2.762 335 T HA 0.390 4.738 4.350 -0.002 0.000 0.303 335 T C -2.483 172.231 174.700 0.022 0.000 0.977 335 T CA -0.925 61.189 62.100 0.023 0.000 0.961 335 T CB 0.591 69.472 68.868 0.020 0.000 0.944 335 T HN 0.436 nan 8.240 nan 0.000 0.481 336 P HA 0.204 nan 4.420 nan 0.000 0.272 336 P C -0.098 177.212 177.300 0.017 0.000 1.230 336 P CA -0.473 62.639 63.100 0.019 0.000 0.788 336 P CB 0.831 32.542 31.700 0.019 0.000 0.949 337 D N 0.000 120.409 120.400 0.015 0.000 6.856 337 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 337 D CA 0.000 54.008 54.000 0.014 0.000 0.868 337 D CB 0.000 40.808 40.800 0.013 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683