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 1pzn_1_A DATA FIRST_RESID 35 DATA SEQUENCE RSIEDLPGVG PATAEKLREA GYDTLEAIAV ASPIELKEVA GISEGTALKI DATA SEQUENCE IQAARKAANL GTFXRADEYL KKRATIGRIS TGSKSLDKLL GGGIETQAIT DATA SEQUENCE EVFGEFGSGK TQLAHTLAVX VQLPPEEGGL NGSVIWIDTE NTFRPERIRE DATA SEQUENCE IAQNRGLDPD EVLKHIYVAR AFNSNHQXLL VQQAEDKIKE LLNTDRPVKL DATA SEQUENCE LIVDSLTSHF RSEYIGRGAL AERQQKLAKH LADLHRLANL YDIAVFVTNQ DATA SEQUENCE VQXXXXXXXX XXXXXXXGHI LAHSATLRVY LRKGKGGKRI ARLIDAPHLP DATA SEQUENCE EGEAVFSITE KGIED 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 35 R HA 0.000 nan 4.340 nan 0.000 0.208 35 R C 0.000 176.305 176.300 0.008 0.000 0.893 35 R CA 0.000 56.105 56.100 0.008 0.000 0.921 35 R CB 0.000 30.305 30.300 0.008 0.000 0.687 36 S N 1.534 117.241 115.700 0.012 0.000 2.541 36 S HA 0.364 4.834 4.470 -0.000 0.000 0.219 36 S C 0.824 175.438 174.600 0.023 0.000 1.025 36 S CA 0.062 58.271 58.200 0.015 0.000 0.917 36 S CB 0.291 63.502 63.200 0.020 0.000 0.859 36 S HN 0.519 nan 8.310 nan 0.000 0.584 37 I N 1.261 121.848 120.570 0.029 0.000 4.512 37 I HA 0.287 4.457 4.170 -0.000 0.000 0.215 37 I C -0.586 175.548 176.117 0.030 0.000 1.360 37 I CA -0.333 60.988 61.300 0.035 0.000 1.370 37 I CB 0.607 38.630 38.000 0.039 0.000 1.496 37 I HN 0.069 nan 8.210 nan 0.000 0.536 38 E N 2.453 122.672 120.200 0.031 0.000 2.467 38 E HA 0.071 4.421 4.350 -0.000 0.000 0.321 38 E C -0.910 175.702 176.600 0.020 0.000 1.388 38 E CA 0.094 56.511 56.400 0.027 0.000 1.508 38 E CB -0.589 29.128 29.700 0.030 0.000 1.250 38 E HN 0.320 nan 8.360 nan 0.000 0.500 39 D N 0.888 121.298 120.400 0.018 0.000 2.559 39 D HA 0.126 4.766 4.640 -0.000 0.000 0.234 39 D C 0.501 176.808 176.300 0.011 0.000 1.226 39 D CA -0.136 53.872 54.000 0.014 0.000 0.830 39 D CB 0.532 41.341 40.800 0.014 0.000 1.028 39 D HN 0.216 nan 8.370 nan 0.000 0.492 40 L N 0.849 122.079 121.223 0.011 0.000 2.395 40 L HA 0.186 4.526 4.340 -0.000 0.000 0.269 40 L C -0.943 175.930 176.870 0.005 0.000 1.133 40 L CA -1.573 53.272 54.840 0.008 0.000 0.812 40 L CB 0.650 42.713 42.059 0.007 0.000 1.125 40 L HN -0.259 nan 8.230 nan 0.000 0.452 41 P HA -0.229 nan 4.420 nan 0.000 0.211 41 P C 1.184 178.483 177.300 -0.000 0.000 0.906 41 P CA 1.519 64.620 63.100 0.001 0.000 1.017 41 P CB 0.030 31.730 31.700 0.000 0.000 0.717 42 G N -1.445 107.353 108.800 -0.003 0.000 2.653 42 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.212 42 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.212 42 G C 0.057 174.954 174.900 -0.006 0.000 1.138 42 G CA 0.137 45.234 45.100 -0.006 0.000 0.782 42 G HN 0.216 nan 8.290 nan 0.000 0.535 43 V N 0.624 120.536 119.914 -0.003 0.000 2.370 43 V HA 0.660 4.780 4.120 -0.000 0.000 0.279 43 V C 0.857 176.953 176.094 0.004 0.000 1.029 43 V CA -0.421 61.879 62.300 -0.001 0.000 0.870 43 V CB 0.998 32.822 31.823 0.002 0.000 0.984 43 V HN 0.201 nan 8.190 nan 0.000 0.451 44 G N 4.779 113.581 108.800 0.003 0.000 2.601 44 G HA2 0.571 4.531 3.960 -0.000 0.000 0.317 44 G HA3 0.571 4.531 3.960 -0.000 0.000 0.317 44 G C -1.373 173.532 174.900 0.009 0.000 1.246 44 G CA -1.153 43.950 45.100 0.006 0.000 1.012 44 G HN 0.503 nan 8.290 nan 0.000 0.494 45 P HA -0.151 nan 4.420 nan 0.000 0.215 45 P C 1.899 179.208 177.300 0.014 0.000 1.153 45 P CA 1.926 65.034 63.100 0.014 0.000 0.853 45 P CB 0.121 31.829 31.700 0.014 0.000 0.788 46 A N -0.123 122.703 122.820 0.011 0.000 1.908 46 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 46 A C 2.420 180.011 177.584 0.011 0.000 1.181 46 A CA 2.525 54.569 52.037 0.011 0.000 0.627 46 A CB -1.883 17.122 19.000 0.008 0.000 0.818 46 A HN 0.209 nan 8.150 nan 0.000 0.445 47 T N 0.124 114.682 114.554 0.007 0.000 2.701 47 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 47 T C 2.276 176.983 174.700 0.010 0.000 1.040 47 T CA 1.585 63.686 62.100 0.002 0.000 1.147 47 T CB -0.526 68.339 68.868 -0.005 0.000 0.865 47 T HN 0.611 nan 8.240 nan 0.000 0.426 48 A N 1.404 124.233 122.820 0.015 0.000 1.948 48 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 48 A C 2.157 179.763 177.584 0.036 0.000 1.177 48 A CA 2.204 54.257 52.037 0.027 0.000 0.636 48 A CB -0.656 18.360 19.000 0.027 0.000 0.815 48 A HN 0.491 nan 8.150 nan 0.000 0.449 49 E N 0.419 120.637 120.200 0.030 0.000 2.038 49 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 49 E C 1.974 178.599 176.600 0.042 0.000 1.000 49 E CA 1.995 58.415 56.400 0.034 0.000 0.803 49 E CB -0.232 29.484 29.700 0.027 0.000 0.750 49 E HN 0.625 nan 8.360 nan 0.000 0.448 50 K N -0.042 120.379 120.400 0.035 0.000 2.097 50 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 50 K C 2.342 178.982 176.600 0.067 0.000 1.049 50 K CA 1.284 57.596 56.287 0.041 0.000 0.933 50 K CB -0.262 32.252 32.500 0.023 0.000 0.717 50 K HN 0.223 nan 8.250 nan 0.000 0.442 51 L N 0.589 121.849 121.223 0.063 0.000 2.083 51 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 51 L C 2.613 179.591 176.870 0.180 0.000 1.083 51 L CA 1.239 56.147 54.840 0.113 0.000 0.752 51 L CB -0.331 41.767 42.059 0.065 0.000 0.899 51 L HN 0.174 nan 8.230 nan 0.000 0.433 52 R N 0.460 121.030 120.500 0.116 0.000 2.057 52 R HA -0.154 4.186 4.340 -0.000 0.000 0.229 52 R C 2.034 178.392 176.300 0.096 0.000 1.136 52 R CA 1.540 57.702 56.100 0.103 0.000 0.952 52 R CB -0.371 29.974 30.300 0.074 0.000 0.848 52 R HN 0.510 nan 8.270 nan 0.000 0.430 53 E N 0.517 120.767 120.200 0.083 0.000 2.501 53 E HA -0.130 4.220 4.350 -0.000 0.000 0.203 53 E C 0.942 177.593 176.600 0.085 0.000 1.072 53 E CA 1.106 57.550 56.400 0.073 0.000 0.885 53 E CB 0.055 29.790 29.700 0.059 0.000 0.813 53 E HN 0.295 nan 8.360 nan 0.000 0.556 54 A N 0.302 123.195 122.820 0.121 0.000 2.508 54 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 54 A C 1.634 179.264 177.584 0.077 0.000 1.226 54 A CA 0.245 52.368 52.037 0.145 0.000 0.947 54 A CB 0.401 19.552 19.000 0.253 0.000 1.079 54 A HN 0.428 nan 8.150 nan 0.000 0.531 55 G N -1.326 107.505 108.800 0.051 0.000 2.217 55 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 55 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 55 G C 0.106 174.943 174.900 -0.105 0.000 0.990 55 G CA 0.329 45.397 45.100 -0.054 0.000 0.627 55 G HN 0.486 nan 8.290 nan 0.000 0.522 56 Y N 2.666 122.990 120.300 0.040 0.000 2.724 56 Y HA 0.374 4.924 4.550 -0.000 0.000 0.354 56 Y C 1.319 177.239 175.900 0.033 0.000 1.270 56 Y CA 0.105 58.225 58.100 0.034 0.000 1.902 56 Y CB 0.123 38.599 38.460 0.028 0.000 1.981 56 Y HN 0.339 nan 8.280 nan 0.000 0.428 57 D N -2.179 118.297 120.400 0.127 0.000 2.349 57 D HA 0.022 4.662 4.640 -0.000 0.000 0.214 57 D C 0.509 176.858 176.300 0.082 0.000 1.063 57 D CA 0.150 54.208 54.000 0.097 0.000 0.847 57 D CB -0.018 40.826 40.800 0.073 0.000 0.933 57 D HN 0.310 nan 8.370 nan 0.000 0.513 58 T N -3.367 111.236 114.554 0.083 0.000 2.916 58 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 58 T C 1.083 175.821 174.700 0.064 0.000 1.064 58 T CA -0.932 61.206 62.100 0.063 0.000 1.011 58 T CB 1.270 70.166 68.868 0.047 0.000 1.152 58 T HN -0.095 nan 8.240 nan 0.000 0.510 59 L N 0.132 121.381 121.223 0.043 0.000 2.131 59 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 59 L C 2.484 179.376 176.870 0.037 0.000 1.092 59 L CA 1.472 56.334 54.840 0.036 0.000 0.759 59 L CB -0.569 41.501 42.059 0.018 0.000 0.903 59 L HN 0.718 nan 8.230 nan 0.000 0.435 60 E N 0.267 120.484 120.200 0.028 0.000 2.152 60 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 60 E C 2.256 178.884 176.600 0.047 0.000 0.983 60 E CA 1.055 57.467 56.400 0.020 0.000 0.818 60 E CB -0.314 29.384 29.700 -0.004 0.000 0.758 60 E HN 0.400 nan 8.360 nan 0.000 0.467 61 A N 0.957 123.816 122.820 0.066 0.000 1.865 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 61 A C 2.250 179.972 177.584 0.230 0.000 1.191 61 A CA 1.483 53.581 52.037 0.102 0.000 0.623 61 A CB -0.731 18.324 19.000 0.091 0.000 0.826 61 A HN 0.214 nan 8.150 nan 0.000 0.444 62 I N -0.376 120.319 120.570 0.209 0.000 2.286 62 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 62 I C 2.929 179.104 176.117 0.096 0.000 1.104 62 I CA 0.852 62.249 61.300 0.162 0.000 1.397 62 I CB -0.402 37.645 38.000 0.078 0.000 1.072 62 I HN 0.341 nan 8.210 nan 0.000 0.417 63 A N -0.010 122.851 122.820 0.070 0.000 1.986 63 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 63 A C 2.316 179.929 177.584 0.047 0.000 1.171 63 A CA 1.936 53.998 52.037 0.043 0.000 0.640 63 A CB -0.740 18.276 19.000 0.026 0.000 0.811 63 A HN 0.315 nan 8.150 nan 0.000 0.451 64 V N -1.293 118.662 119.914 0.068 0.000 3.621 64 V HA 0.451 4.571 4.120 -0.000 0.000 0.285 64 V C 1.199 177.348 176.094 0.092 0.000 1.346 64 V CA 0.447 62.785 62.300 0.063 0.000 1.104 64 V CB -0.509 31.340 31.823 0.044 0.000 0.913 64 V HN 0.671 nan 8.190 nan 0.000 0.432 65 A N 0.594 123.493 122.820 0.130 0.000 2.249 65 A HA 0.721 5.041 4.320 -0.000 0.000 0.281 65 A C 0.465 178.090 177.584 0.067 0.000 1.127 65 A CA 0.385 52.516 52.037 0.156 0.000 0.833 65 A CB 0.582 19.689 19.000 0.178 0.000 1.140 65 A HN 0.655 nan 8.150 nan 0.000 0.502 66 S N -0.667 115.062 115.700 0.048 0.000 2.568 66 S HA 0.629 5.099 4.470 -0.000 0.000 0.302 66 S C -1.954 172.639 174.600 -0.012 0.000 1.082 66 S CA -1.019 57.193 58.200 0.019 0.000 1.009 66 S CB 1.882 65.099 63.200 0.028 0.000 1.069 66 S HN 0.464 nan 8.310 nan 0.000 0.500 67 P HA -0.175 nan 4.420 nan 0.000 0.214 67 P C 1.611 178.893 177.300 -0.030 0.000 1.163 67 P CA 1.103 64.186 63.100 -0.027 0.000 0.889 67 P CB -0.195 31.496 31.700 -0.016 0.000 0.790 68 I N 0.700 121.262 120.570 -0.013 0.000 2.145 68 I HA -0.243 3.927 4.170 -0.000 0.000 0.244 68 I C 2.457 178.566 176.117 -0.013 0.000 1.075 68 I CA 1.683 62.979 61.300 -0.008 0.000 1.332 68 I CB -1.690 36.313 38.000 0.006 0.000 1.033 68 I HN 0.124 nan 8.210 nan 0.000 0.410 69 E N 0.487 120.683 120.200 -0.008 0.000 2.038 69 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 69 E C 2.408 178.947 176.600 -0.101 0.000 1.000 69 E CA 1.080 57.477 56.400 -0.005 0.000 0.803 69 E CB -0.211 29.526 29.700 0.063 0.000 0.750 69 E HN 0.441 nan 8.360 nan 0.000 0.448 70 L N 1.010 122.126 121.223 -0.178 0.000 2.056 70 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 70 L C 2.705 179.498 176.870 -0.128 0.000 1.078 70 L CA 1.256 55.950 54.840 -0.243 0.000 0.749 70 L CB -0.534 41.385 42.059 -0.233 0.000 0.901 70 L HN 0.121 nan 8.230 nan 0.000 0.433 71 K N 0.911 121.264 120.400 -0.078 0.000 2.063 71 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 71 K C 1.774 178.354 176.600 -0.034 0.000 1.048 71 K CA 1.804 58.063 56.287 -0.046 0.000 0.928 71 K CB 0.001 32.483 32.500 -0.030 0.000 0.713 71 K HN 0.326 nan 8.250 nan 0.000 0.442 72 E N -0.302 119.882 120.200 -0.028 0.000 2.427 72 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 72 E C 1.616 178.214 176.600 -0.003 0.000 1.028 72 E CA 0.418 56.814 56.400 -0.008 0.000 0.864 72 E CB 0.500 30.204 29.700 0.008 0.000 0.813 72 E HN 0.137 nan 8.360 nan 0.000 0.514 73 V N -0.034 119.864 119.914 -0.027 0.000 2.795 73 V HA 0.050 4.170 4.120 -0.000 0.000 0.243 73 V C 1.810 177.894 176.094 -0.017 0.000 1.069 73 V CA 1.497 63.791 62.300 -0.010 0.000 1.089 73 V CB 0.488 32.291 31.823 -0.034 0.000 0.756 73 V HN 0.249 nan 8.190 nan 0.000 0.471 74 A N -1.200 121.593 122.820 -0.046 0.000 2.085 74 A HA 0.508 4.828 4.320 -0.000 0.000 0.208 74 A C 1.954 179.525 177.584 -0.021 0.000 1.191 74 A CA 1.292 53.310 52.037 -0.032 0.000 0.799 74 A CB 0.372 19.341 19.000 -0.051 0.000 0.877 74 A HN 0.994 nan 8.150 nan 0.000 0.473 75 G N -0.132 108.654 108.800 -0.023 0.000 2.284 75 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 75 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 75 G C 0.487 175.376 174.900 -0.018 0.000 1.009 75 G CA -0.048 45.043 45.100 -0.015 0.000 0.625 75 G HN 1.143 nan 8.290 nan 0.000 0.501 76 I N 2.212 122.767 120.570 -0.024 0.000 3.094 76 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 76 I C 0.987 177.091 176.117 -0.022 0.000 1.250 76 I CA 0.506 61.792 61.300 -0.023 0.000 1.401 76 I CB -0.258 37.725 38.000 -0.029 0.000 1.343 76 I HN 0.913 nan 8.210 nan 0.000 0.599 77 S N 3.072 118.762 115.700 -0.017 0.000 2.580 77 S HA 0.010 4.480 4.470 -0.000 0.000 0.266 77 S C 0.955 175.544 174.600 -0.017 0.000 1.354 77 S CA 0.308 58.499 58.200 -0.014 0.000 1.008 77 S CB 0.899 64.092 63.200 -0.010 0.000 0.898 77 S HN 0.823 nan 8.310 nan 0.000 0.555 78 E N 1.413 121.605 120.200 -0.014 0.000 2.150 78 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 78 E C 1.891 178.483 176.600 -0.013 0.000 0.985 78 E CA 1.011 57.403 56.400 -0.014 0.000 0.814 78 E CB -0.871 28.823 29.700 -0.010 0.000 0.752 78 E HN 0.908 nan 8.360 nan 0.000 0.466 79 G N 0.002 108.795 108.800 -0.011 0.000 2.430 79 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 79 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 79 G C 1.697 176.591 174.900 -0.011 0.000 1.146 79 G CA 1.179 46.274 45.100 -0.009 0.000 0.793 79 G HN 0.428 nan 8.290 nan 0.000 0.537 80 T N -1.080 113.467 114.554 -0.013 0.000 2.937 80 T HA 0.289 4.639 4.350 -0.000 0.000 0.260 80 T C 2.599 177.288 174.700 -0.019 0.000 1.051 80 T CA 1.452 63.544 62.100 -0.014 0.000 1.141 80 T CB -0.300 68.560 68.868 -0.013 0.000 0.879 80 T HN 0.252 nan 8.240 nan 0.000 0.459 81 A N 2.466 125.271 122.820 -0.026 0.000 1.917 81 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 81 A C 2.431 179.997 177.584 -0.030 0.000 1.182 81 A CA 1.635 53.650 52.037 -0.038 0.000 0.633 81 A CB -1.064 17.907 19.000 -0.048 0.000 0.819 81 A HN 0.509 nan 8.150 nan 0.000 0.448 82 L N -0.214 120.996 121.223 -0.021 0.000 2.042 82 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 82 L C 2.157 179.021 176.870 -0.010 0.000 1.076 82 L CA 2.543 57.375 54.840 -0.013 0.000 0.749 82 L CB -0.917 41.137 42.059 -0.009 0.000 0.893 82 L HN 0.445 nan 8.230 nan 0.000 0.432 83 K N -0.353 120.041 120.400 -0.010 0.000 2.063 83 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 83 K C 2.047 178.643 176.600 -0.007 0.000 1.048 83 K CA 1.290 57.573 56.287 -0.006 0.000 0.928 83 K CB -0.058 32.438 32.500 -0.006 0.000 0.713 83 K HN 0.293 nan 8.250 nan 0.000 0.442 84 I N 1.574 122.137 120.570 -0.012 0.000 2.127 84 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 84 I C 2.344 178.456 176.117 -0.009 0.000 1.075 84 I CA 1.353 62.645 61.300 -0.013 0.000 1.334 84 I CB -0.994 36.990 38.000 -0.027 0.000 1.040 84 I HN 0.116 nan 8.210 nan 0.000 0.405 85 I N 0.922 121.485 120.570 -0.012 0.000 2.118 85 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 85 I C 2.676 178.796 176.117 0.005 0.000 1.070 85 I CA 1.624 62.922 61.300 -0.002 0.000 1.327 85 I CB -1.478 36.520 38.000 -0.003 0.000 1.034 85 I HN 0.398 nan 8.210 nan 0.000 0.405 86 Q N 0.626 120.428 119.800 0.003 0.000 2.096 86 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 86 Q C 2.427 178.431 176.000 0.007 0.000 0.982 86 Q CA 1.902 57.709 55.803 0.006 0.000 0.850 86 Q CB -0.363 28.378 28.738 0.004 0.000 0.901 86 Q HN 0.574 nan 8.270 nan 0.000 0.422 87 A N 1.518 124.341 122.820 0.005 0.000 1.865 87 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 87 A C 2.379 179.968 177.584 0.008 0.000 1.191 87 A CA 1.896 53.937 52.037 0.006 0.000 0.623 87 A CB -1.002 18.000 19.000 0.004 0.000 0.826 87 A HN 0.421 nan 8.150 nan 0.000 0.444 88 A N -0.477 122.349 122.820 0.010 0.000 1.877 88 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 88 A C 2.225 179.816 177.584 0.012 0.000 1.186 88 A CA 1.495 53.540 52.037 0.014 0.000 0.620 88 A CB -0.505 18.508 19.000 0.021 0.000 0.822 88 A HN 0.474 nan 8.150 nan 0.000 0.443 89 R N -0.275 120.233 120.500 0.013 0.000 2.091 89 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 89 R C 2.144 178.451 176.300 0.011 0.000 1.136 89 R CA 1.823 57.930 56.100 0.012 0.000 0.959 89 R CB -0.518 29.791 30.300 0.015 0.000 0.856 89 R HN 0.611 nan 8.270 nan 0.000 0.437 90 K N 0.062 120.469 120.400 0.012 0.000 2.167 90 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 90 K C 1.890 178.495 176.600 0.009 0.000 1.052 90 K CA 0.954 57.248 56.287 0.013 0.000 0.956 90 K CB 0.119 32.626 32.500 0.012 0.000 0.735 90 K HN 0.144 nan 8.250 nan 0.000 0.451 91 A N 0.952 123.776 122.820 0.006 0.000 2.030 91 A HA 0.296 4.616 4.320 -0.000 0.000 0.215 91 A C 0.845 178.427 177.584 -0.004 0.000 1.164 91 A CA 0.500 52.539 52.037 0.003 0.000 0.697 91 A CB -0.313 18.690 19.000 0.005 0.000 0.827 91 A HN 0.323 nan 8.150 nan 0.000 0.457 92 A N 0.481 123.298 122.820 -0.006 0.000 2.615 92 A HA -0.096 4.224 4.320 -0.000 0.000 0.240 92 A C 0.842 178.407 177.584 -0.032 0.000 1.003 92 A CA 0.994 53.020 52.037 -0.017 0.000 0.778 92 A CB -0.457 18.529 19.000 -0.023 0.000 0.907 92 A HN 0.691 nan 8.150 nan 0.000 0.507 93 N N 1.032 119.709 118.700 -0.039 0.000 2.132 93 N HA -0.024 4.716 4.740 -0.000 0.000 0.187 93 N C 1.055 176.518 175.510 -0.080 0.000 1.038 93 N CA 0.376 53.394 53.050 -0.055 0.000 0.846 93 N CB -0.089 38.362 38.487 -0.060 0.000 1.012 93 N HN 0.557 nan 8.380 nan 0.000 0.429 94 L N 1.040 122.212 121.223 -0.085 0.000 2.747 94 L HA 0.174 4.514 4.340 -0.000 0.000 0.248 94 L C 0.883 177.659 176.870 -0.156 0.000 1.191 94 L CA 0.753 55.524 54.840 -0.116 0.000 1.003 94 L CB -0.797 41.205 42.059 -0.094 0.000 1.235 94 L HN 0.152 nan 8.230 nan 0.000 0.426 95 G N -1.071 107.641 108.800 -0.147 0.000 3.863 95 G HA2 0.183 4.143 3.960 -0.000 0.000 0.290 95 G HA3 0.183 4.143 3.960 -0.000 0.000 0.290 95 G C 0.227 174.998 174.900 -0.215 0.000 1.018 95 G CA 0.291 45.288 45.100 -0.172 0.000 0.824 95 G HN 0.401 nan 8.290 nan 0.000 0.507 96 T N -1.773 112.630 114.554 -0.252 0.000 2.893 96 T HA 0.739 5.089 4.350 -0.000 0.000 0.291 96 T C -0.461 174.051 174.700 -0.313 0.000 1.028 96 T CA -0.802 61.192 62.100 -0.177 0.000 0.995 96 T CB 2.000 70.846 68.868 -0.037 0.000 1.051 96 T HN -0.089 nan 8.240 nan 0.000 0.470 100 A N 2.610 125.483 122.820 0.089 0.000 1.997 100 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 100 A C 1.320 178.982 177.584 0.131 0.000 1.172 100 A CA 2.469 54.590 52.037 0.139 0.000 0.645 100 A CB -0.649 18.411 19.000 0.100 0.000 0.813 100 A HN 0.901 nan 8.150 nan 0.000 0.454 101 D N -1.003 119.444 120.400 0.080 0.000 2.144 101 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 101 D C 1.689 178.022 176.300 0.055 0.000 0.978 101 D CA 1.387 55.419 54.000 0.054 0.000 0.833 101 D CB -0.308 40.513 40.800 0.035 0.000 0.961 101 D HN 0.454 nan 8.370 nan 0.000 0.470 102 E N -0.782 119.462 120.200 0.073 0.000 2.072 102 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 102 E C 1.697 178.355 176.600 0.096 0.000 0.985 102 E CA 0.760 57.202 56.400 0.069 0.000 0.801 102 E CB -0.444 29.300 29.700 0.072 0.000 0.750 102 E HN 0.567 nan 8.360 nan 0.000 0.452 103 Y N -0.033 120.268 120.300 0.001 0.000 2.242 103 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 103 Y C 2.032 177.931 175.900 -0.002 0.000 1.137 103 Y CA 1.171 59.269 58.100 -0.004 0.000 1.181 103 Y CB 0.002 38.461 38.460 -0.001 0.000 0.989 103 Y HN 0.142 nan 8.280 nan 0.000 0.527 104 L N 0.618 121.817 121.223 -0.040 0.000 2.083 104 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 104 L C 2.001 178.792 176.870 -0.131 0.000 1.083 104 L CA 1.705 56.477 54.840 -0.113 0.000 0.752 104 L CB -0.392 41.658 42.059 -0.016 0.000 0.899 104 L HN -0.010 nan 8.230 nan 0.000 0.433 105 K N 0.186 120.540 120.400 -0.076 0.000 2.062 105 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 105 K C 2.047 178.594 176.600 -0.088 0.000 1.051 105 K CA 1.481 57.730 56.287 -0.063 0.000 0.941 105 K CB -0.506 31.977 32.500 -0.027 0.000 0.719 105 K HN 0.375 nan 8.250 nan 0.000 0.440 106 K N 1.332 121.667 120.400 -0.108 0.000 2.044 106 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 106 K C 2.087 178.596 176.600 -0.151 0.000 1.049 106 K CA 1.517 57.740 56.287 -0.108 0.000 0.927 106 K CB 0.017 32.465 32.500 -0.087 0.000 0.713 106 K HN 0.003 nan 8.250 nan 0.000 0.443 107 R N -0.260 120.082 120.500 -0.263 0.000 2.148 107 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 107 R C 2.260 178.487 176.300 -0.121 0.000 1.103 107 R CA 0.980 56.944 56.100 -0.227 0.000 0.983 107 R CB -0.237 29.868 30.300 -0.326 0.000 0.874 107 R HN 0.257 nan 8.270 nan 0.000 0.451 108 A N 0.731 123.488 122.820 -0.105 0.000 2.121 108 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 108 A C 1.852 179.407 177.584 -0.048 0.000 1.154 108 A CA 1.649 53.648 52.037 -0.063 0.000 0.679 108 A CB -0.406 18.562 19.000 -0.052 0.000 0.795 108 A HN 0.418 nan 8.150 nan 0.000 0.458 109 T N -2.510 112.013 114.554 -0.052 0.000 3.223 109 T HA 0.474 4.824 4.350 -0.000 0.000 0.259 109 T C 0.174 174.855 174.700 -0.031 0.000 1.015 109 T CA -0.341 61.737 62.100 -0.036 0.000 0.908 109 T CB -0.656 68.194 68.868 -0.032 0.000 1.054 109 T HN 0.228 nan 8.240 nan 0.000 0.567 110 I N 2.605 123.155 120.570 -0.033 0.000 2.396 110 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 110 I C 1.278 177.384 176.117 -0.017 0.000 1.056 110 I CA -0.522 60.764 61.300 -0.023 0.000 1.365 110 I CB 0.675 38.663 38.000 -0.020 0.000 1.407 110 I HN 0.375 nan 8.210 nan 0.000 0.509 111 G N 6.076 114.867 108.800 -0.015 0.000 2.562 111 G HA2 0.512 4.472 3.960 -0.000 0.000 0.275 111 G HA3 0.512 4.472 3.960 -0.000 0.000 0.275 111 G C -0.544 174.345 174.900 -0.019 0.000 1.196 111 G CA -0.529 44.560 45.100 -0.018 0.000 0.908 111 G HN 0.593 nan 8.290 nan 0.000 0.524 112 R N -0.131 120.354 120.500 -0.026 0.000 2.514 112 R HA 0.329 4.669 4.340 -0.000 0.000 0.296 112 R C -0.973 175.300 176.300 -0.045 0.000 1.012 112 R CA -0.750 55.331 56.100 -0.032 0.000 0.897 112 R CB 1.328 31.610 30.300 -0.029 0.000 1.184 112 R HN 0.281 nan 8.270 nan 0.000 0.440 113 I N 1.876 122.410 120.570 -0.060 0.000 2.385 113 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 113 I C 0.766 176.826 176.117 -0.095 0.000 0.988 113 I CA -0.378 60.874 61.300 -0.081 0.000 1.265 113 I CB 1.419 39.353 38.000 -0.110 0.000 1.388 113 I HN 0.474 nan 8.210 nan 0.000 0.480 114 S N 2.799 118.444 115.700 -0.091 0.000 2.584 114 S HA 0.246 4.716 4.470 -0.000 0.000 0.273 114 S C 1.285 175.804 174.600 -0.136 0.000 1.311 114 S CA -0.043 58.099 58.200 -0.097 0.000 1.034 114 S CB 0.636 63.791 63.200 -0.075 0.000 0.939 114 S HN 0.800 nan 8.310 nan 0.000 0.513 115 T N 1.080 115.540 114.554 -0.157 0.000 3.088 115 T HA 0.291 4.641 4.350 -0.000 0.000 0.259 115 T C 1.356 175.940 174.700 -0.193 0.000 1.122 115 T CA 0.663 62.633 62.100 -0.217 0.000 1.095 115 T CB -0.427 68.282 68.868 -0.265 0.000 0.930 115 T HN 1.692 nan 8.240 nan 0.000 0.508 116 G N 0.159 108.877 108.800 -0.137 0.000 2.131 116 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.201 116 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.201 116 G C 0.020 174.863 174.900 -0.095 0.000 1.000 116 G CA 0.065 45.104 45.100 -0.102 0.000 0.680 116 G HN 1.103 nan 8.290 nan 0.000 0.514 117 S N -0.635 115.002 115.700 -0.105 0.000 2.750 117 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 117 S C 1.392 175.966 174.600 -0.043 0.000 1.165 117 S CA 0.230 58.389 58.200 -0.069 0.000 1.047 117 S CB 0.701 63.836 63.200 -0.109 0.000 1.056 117 S HN 0.332 nan 8.310 nan 0.000 0.481 118 K N 2.074 122.462 120.400 -0.019 0.000 2.034 118 K HA -0.138 4.182 4.320 -0.000 0.000 0.214 118 K C 2.212 178.809 176.600 -0.004 0.000 1.051 118 K CA 1.922 58.201 56.287 -0.013 0.000 0.931 118 K CB -0.535 31.963 32.500 -0.004 0.000 0.715 118 K HN 0.551 nan 8.250 nan 0.000 0.446 119 S N 1.001 116.711 115.700 0.016 0.000 2.377 119 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 119 S C 1.925 176.544 174.600 0.031 0.000 1.042 119 S CA 1.537 59.758 58.200 0.035 0.000 1.086 119 S CB -0.389 62.855 63.200 0.074 0.000 0.995 119 S HN 0.278 nan 8.310 nan 0.000 0.428 120 L N 1.992 123.231 121.223 0.027 0.000 2.012 120 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 120 L C 1.744 178.597 176.870 -0.028 0.000 1.073 120 L CA 2.475 57.313 54.840 -0.005 0.000 0.748 120 L CB -1.306 40.684 42.059 -0.115 0.000 0.891 120 L HN 0.295 nan 8.230 nan 0.000 0.431 121 D N -0.600 119.773 120.400 -0.045 0.000 2.149 121 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 121 D C 2.129 178.414 176.300 -0.026 0.000 0.990 121 D CA 1.380 55.354 54.000 -0.043 0.000 0.839 121 D CB -0.108 40.663 40.800 -0.048 0.000 0.948 121 D HN 0.378 nan 8.370 nan 0.000 0.460 122 K N -0.021 120.369 120.400 -0.016 0.000 2.009 122 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 122 K C 2.002 178.597 176.600 -0.008 0.000 1.049 122 K CA 0.636 56.916 56.287 -0.011 0.000 0.929 122 K CB -0.419 32.079 32.500 -0.003 0.000 0.714 122 K HN 0.059 nan 8.250 nan 0.000 0.440 123 L N 1.357 122.581 121.223 0.002 0.000 2.189 123 L HA -0.159 4.181 4.340 -0.000 0.000 0.214 123 L C 1.725 178.598 176.870 0.006 0.000 1.097 123 L CA 1.610 56.455 54.840 0.010 0.000 0.764 123 L CB -0.160 41.913 42.059 0.024 0.000 0.900 123 L HN 0.183 nan 8.230 nan 0.000 0.436 124 L N -1.363 119.858 121.223 -0.003 0.000 2.585 124 L HA 0.293 4.633 4.340 -0.000 0.000 0.226 124 L C 1.304 178.165 176.870 -0.015 0.000 1.113 124 L CA 0.460 55.299 54.840 -0.002 0.000 0.876 124 L CB -0.582 41.472 42.059 -0.009 0.000 1.072 124 L HN 0.431 nan 8.230 nan 0.000 0.468 125 G N 0.603 109.389 108.800 -0.025 0.000 2.256 125 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.272 125 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.272 125 G C 0.807 175.685 174.900 -0.037 0.000 1.076 125 G CA 0.360 45.437 45.100 -0.039 0.000 0.882 125 G HN 0.622 nan 8.290 nan 0.000 0.497 126 G N -2.364 106.416 108.800 -0.033 0.000 2.481 126 G HA2 0.531 4.491 3.960 -0.000 0.000 0.200 126 G HA3 0.531 4.491 3.960 -0.000 0.000 0.200 126 G C 1.412 176.288 174.900 -0.041 0.000 1.012 126 G CA 0.975 46.054 45.100 -0.035 0.000 0.676 126 G HN 2.913 nan 8.290 nan 0.000 0.488 127 G N -0.562 108.214 108.800 -0.039 0.000 2.359 127 G HA2 0.489 4.449 3.960 -0.000 0.000 0.303 127 G HA3 0.489 4.449 3.960 -0.000 0.000 0.303 127 G C -0.213 174.665 174.900 -0.037 0.000 1.293 127 G CA -0.120 44.948 45.100 -0.053 0.000 0.964 127 G HN 1.721 nan 8.290 nan 0.000 0.531 128 I N -1.089 119.449 120.570 -0.053 0.000 2.588 128 I HA 0.568 4.738 4.170 -0.000 0.000 0.283 128 I C 0.460 176.568 176.117 -0.014 0.000 1.119 128 I CA -0.485 60.805 61.300 -0.016 0.000 1.419 128 I CB 0.690 38.678 38.000 -0.019 0.000 1.394 128 I HN 0.661 nan 8.210 nan 0.000 0.562 129 E N 4.086 124.294 120.200 0.012 0.000 2.250 129 E HA 0.447 4.797 4.350 -0.000 0.000 0.265 129 E C -0.131 176.473 176.600 0.008 0.000 1.033 129 E CA -0.948 55.458 56.400 0.009 0.000 0.888 129 E CB 0.836 30.552 29.700 0.027 0.000 1.151 129 E HN 0.757 nan 8.360 nan 0.000 0.412 130 T N -1.530 113.025 114.554 0.002 0.000 2.788 130 T HA 0.110 4.460 4.350 -0.000 0.000 0.280 130 T C 0.433 175.140 174.700 0.012 0.000 0.984 130 T CA -0.612 61.490 62.100 0.003 0.000 0.972 130 T CB 0.703 69.571 68.868 0.000 0.000 1.039 130 T HN 0.693 nan 8.240 nan 0.000 0.530 131 Q N -1.305 118.505 119.800 0.018 0.000 2.494 131 Q HA -0.169 4.171 4.340 -0.000 0.000 0.266 131 Q C -0.146 175.880 176.000 0.045 0.000 1.053 131 Q CA 0.695 56.515 55.803 0.029 0.000 1.029 131 Q CB -2.105 26.644 28.738 0.017 0.000 1.423 131 Q HN 1.130 nan 8.270 nan 0.000 0.516 132 A N -0.273 122.566 122.820 0.030 0.000 2.606 132 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 132 A C -1.335 176.235 177.584 -0.024 0.000 1.082 132 A CA -0.724 51.334 52.037 0.035 0.000 0.685 132 A CB 1.281 20.306 19.000 0.043 0.000 1.284 132 A HN 0.096 nan 8.150 nan 0.000 0.408 133 I N 1.410 121.940 120.570 -0.067 0.000 2.330 133 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 133 I C 0.074 176.153 176.117 -0.064 0.000 1.001 133 I CA 0.301 61.509 61.300 -0.153 0.000 1.193 133 I CB 1.714 39.496 38.000 -0.362 0.000 1.345 133 I HN 0.535 nan 8.210 nan 0.000 0.461 134 T N 5.997 120.534 114.554 -0.028 0.000 2.758 134 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 134 T C -0.281 174.345 174.700 -0.123 0.000 0.981 134 T CA -0.627 61.484 62.100 0.018 0.000 0.965 134 T CB 0.952 69.925 68.868 0.175 0.000 0.927 134 T HN 0.522 nan 8.240 nan 0.000 0.448 135 E N 2.832 122.975 120.200 -0.095 0.000 2.166 135 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 135 E C -1.333 175.213 176.600 -0.089 0.000 0.941 135 E CA -0.680 55.631 56.400 -0.149 0.000 0.784 135 E CB 1.537 31.222 29.700 -0.024 0.000 1.115 135 E HN 0.365 nan 8.360 nan 0.000 0.399 136 V N 6.821 126.593 119.914 -0.237 0.000 2.448 136 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 136 V C -1.307 174.795 176.094 0.012 0.000 1.025 136 V CA -0.472 61.752 62.300 -0.126 0.000 0.859 136 V CB 0.815 32.554 31.823 -0.139 0.000 0.988 136 V HN 0.593 nan 8.190 nan 0.000 0.431 137 F N 4.321 124.294 119.950 0.037 0.000 2.599 137 F HA 1.055 5.582 4.527 -0.000 0.000 0.311 137 F C -0.140 175.777 175.800 0.195 0.000 1.076 137 F CA -0.285 57.761 58.000 0.076 0.000 0.937 137 F CB 1.799 40.831 39.000 0.054 0.000 1.282 137 F HN 0.860 nan 8.300 nan 0.000 0.460 138 G N 1.014 110.045 108.800 0.385 0.000 2.349 138 G HA2 0.339 4.299 3.960 -0.000 0.000 0.294 138 G HA3 0.339 4.299 3.960 -0.000 0.000 0.294 138 G C -1.961 173.102 174.900 0.272 0.000 1.380 138 G CA -1.070 44.235 45.100 0.343 0.000 0.811 138 G HN 0.831 nan 8.290 nan 0.000 0.519 139 E N -0.595 119.752 120.200 0.244 0.000 2.408 139 E HA 0.279 4.629 4.350 -0.000 0.000 0.259 139 E C -0.299 176.433 176.600 0.220 0.000 1.110 139 E CA -0.380 56.155 56.400 0.225 0.000 0.929 139 E CB 1.083 30.905 29.700 0.203 0.000 0.971 139 E HN 0.380 nan 8.360 nan 0.000 0.438 140 F N 0.751 120.759 119.950 0.097 0.000 2.629 140 F HA 0.138 4.665 4.527 -0.000 0.000 0.377 140 F C 1.343 177.188 175.800 0.076 0.000 1.101 140 F CA 1.569 59.621 58.000 0.087 0.000 1.301 140 F CB 0.177 39.223 39.000 0.077 0.000 1.062 140 F HN 0.606 nan 8.300 nan 0.000 0.583 141 G N 2.921 111.487 108.800 -0.389 0.000 2.176 141 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 141 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 141 G C 0.861 175.736 174.900 -0.042 0.000 0.979 141 G CA 0.555 45.551 45.100 -0.174 0.000 0.641 141 G HN 1.332 nan 8.290 nan 0.000 0.530 142 S N -0.018 115.670 115.700 -0.020 0.000 2.660 142 S HA 0.394 4.864 4.470 -0.000 0.000 0.223 142 S C 2.106 176.719 174.600 0.020 0.000 0.963 142 S CA 1.136 59.332 58.200 -0.006 0.000 0.932 142 S CB 0.009 63.209 63.200 -0.001 0.000 0.775 142 S HN 2.317 nan 8.310 nan 0.000 0.531 143 G N 2.615 111.426 108.800 0.017 0.000 2.143 143 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.248 143 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.248 143 G C 0.692 175.670 174.900 0.131 0.000 0.991 143 G CA 0.487 45.639 45.100 0.087 0.000 0.689 143 G HN 0.728 nan 8.290 nan 0.000 0.522 144 K N -1.079 119.380 120.400 0.099 0.000 2.288 144 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 144 K C 1.862 178.576 176.600 0.190 0.000 1.048 144 K CA 1.552 57.925 56.287 0.143 0.000 0.956 144 K CB -0.232 32.318 32.500 0.083 0.000 0.746 144 K HN 0.224 nan 8.250 nan 0.000 0.461 145 T N 1.160 115.813 114.554 0.166 0.000 3.043 145 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 145 T C 1.650 176.589 174.700 0.398 0.000 1.094 145 T CA 0.572 62.833 62.100 0.268 0.000 1.127 145 T CB 0.116 69.135 68.868 0.252 0.000 0.905 145 T HN 0.219 nan 8.240 nan 0.000 0.490 146 Q N 0.866 120.830 119.800 0.272 0.000 2.062 146 Q HA 0.152 4.492 4.340 -0.000 0.000 0.196 146 Q C 2.350 178.471 176.000 0.200 0.000 0.967 146 Q CA 0.735 56.690 55.803 0.253 0.000 0.832 146 Q CB -0.686 28.138 28.738 0.145 0.000 0.899 146 Q HN 0.428 nan 8.270 nan 0.000 0.442 147 L N 0.503 121.798 121.223 0.120 0.000 2.127 147 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 147 L C 2.144 178.958 176.870 -0.092 0.000 1.089 147 L CA 1.269 56.093 54.840 -0.027 0.000 0.757 147 L CB -0.315 41.749 42.059 0.008 0.000 0.899 147 L HN 0.153 nan 8.230 nan 0.000 0.434 148 A N -0.806 122.062 122.820 0.080 0.000 1.855 148 A HA -0.277 4.043 4.320 -0.000 0.000 0.215 148 A C 1.841 179.444 177.584 0.032 0.000 1.191 148 A CA 1.795 53.794 52.037 -0.063 0.000 0.613 148 A CB -0.934 18.044 19.000 -0.035 0.000 0.829 148 A HN 0.572 nan 8.150 nan 0.000 0.442 149 H N -0.512 118.768 119.070 0.349 0.000 2.352 149 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 149 H C 2.384 177.815 175.328 0.173 0.000 1.097 149 H CA 2.145 58.429 56.048 0.393 0.000 1.311 149 H CB -0.298 29.624 29.762 0.267 0.000 1.377 149 H HN 0.466 nan 8.280 nan 0.000 0.504 150 T N 0.829 115.486 114.554 0.172 0.000 2.622 150 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 150 T C 1.915 176.606 174.700 -0.014 0.000 1.047 150 T CA 1.128 63.255 62.100 0.045 0.000 1.159 150 T CB -0.368 68.476 68.868 -0.039 0.000 0.863 150 T HN 0.048 nan 8.240 nan 0.000 0.422 151 L N 1.369 122.519 121.223 -0.122 0.000 2.137 151 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 151 L C 2.713 179.536 176.870 -0.079 0.000 1.085 151 L CA 1.486 56.212 54.840 -0.190 0.000 0.760 151 L CB -1.402 40.403 42.059 -0.424 0.000 0.893 151 L HN 0.302 nan 8.230 nan 0.000 0.434 152 A N -1.738 121.100 122.820 0.029 0.000 2.121 152 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 152 A C 1.302 178.960 177.584 0.123 0.000 1.154 152 A CA 0.531 52.649 52.037 0.134 0.000 0.679 152 A CB -0.344 18.885 19.000 0.381 0.000 0.795 152 A HN 0.148 nan 8.150 nan 0.000 0.458 156 Q N 0.880 120.674 119.800 -0.009 0.000 2.245 156 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 156 Q C 0.688 176.667 176.000 -0.035 0.000 0.955 156 Q CA 1.315 57.106 55.803 -0.020 0.000 0.870 156 Q CB 0.081 28.828 28.738 0.015 0.000 0.945 156 Q HN 0.729 nan 8.270 nan 0.000 0.461 157 L N -1.556 119.652 121.223 -0.024 0.000 2.456 157 L HA 0.447 4.787 4.340 -0.000 0.000 0.257 157 L C -2.520 174.332 176.870 -0.030 0.000 1.162 157 L CA -2.506 52.319 54.840 -0.025 0.000 0.808 157 L CB -0.904 41.144 42.059 -0.018 0.000 1.136 157 L HN -0.296 nan 8.230 nan 0.000 0.466 158 P HA 0.076 nan 4.420 nan 0.000 0.267 158 P C -2.080 175.205 177.300 -0.026 0.000 1.201 158 P CA -0.656 62.428 63.100 -0.026 0.000 0.775 158 P CB -0.117 31.570 31.700 -0.022 0.000 0.854 159 P HA -0.254 nan 4.420 nan 0.000 0.216 159 P C 1.348 178.634 177.300 -0.024 0.000 1.157 159 P CA 1.713 64.798 63.100 -0.025 0.000 0.880 159 P CB -0.281 31.406 31.700 -0.022 0.000 0.791 160 E N -0.289 119.899 120.200 -0.021 0.000 2.204 160 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 160 E C 1.483 178.070 176.600 -0.021 0.000 0.989 160 E CA 1.140 57.529 56.400 -0.019 0.000 0.824 160 E CB -1.030 28.660 29.700 -0.016 0.000 0.756 160 E HN 0.355 nan 8.360 nan 0.000 0.477 161 E N 0.348 120.535 120.200 -0.022 0.000 2.371 161 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 161 E C 0.929 177.513 176.600 -0.028 0.000 1.012 161 E CA 0.869 57.256 56.400 -0.022 0.000 0.860 161 E CB 0.431 30.119 29.700 -0.020 0.000 0.811 161 E HN 0.535 nan 8.360 nan 0.000 0.502 162 G N 0.462 109.244 108.800 -0.031 0.000 2.159 162 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.170 162 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.170 162 G C 0.426 175.300 174.900 -0.044 0.000 1.007 162 G CA -0.122 44.955 45.100 -0.039 0.000 0.672 162 G HN 0.528 nan 8.290 nan 0.000 0.507 163 G N -1.070 107.707 108.800 -0.038 0.000 3.209 163 G HA2 0.735 4.695 3.960 -0.000 0.000 0.236 163 G HA3 0.735 4.695 3.960 -0.000 0.000 0.236 163 G C 0.227 175.106 174.900 -0.036 0.000 1.329 163 G CA -0.545 44.531 45.100 -0.039 0.000 1.015 163 G HN 0.742 nan 8.290 nan 0.000 0.571 164 L N -0.081 121.120 121.223 -0.035 0.000 3.483 164 L HA 0.307 4.646 4.340 -0.000 0.000 0.327 164 L C -0.122 176.727 176.870 -0.036 0.000 1.318 164 L CA -0.541 54.279 54.840 -0.032 0.000 0.979 164 L CB 0.214 42.256 42.059 -0.028 0.000 1.404 164 L HN 0.412 nan 8.230 nan 0.000 0.615 165 N N 2.338 121.012 118.700 -0.043 0.000 2.686 165 N HA -0.155 4.585 4.740 -0.000 0.000 0.261 165 N C 0.167 175.637 175.510 -0.067 0.000 1.001 165 N CA 1.184 54.198 53.050 -0.061 0.000 0.764 165 N CB -0.509 37.945 38.487 -0.055 0.000 0.898 165 N HN 0.686 nan 8.380 nan 0.000 0.544 166 G N -1.294 107.472 108.800 -0.056 0.000 2.730 166 G HA2 0.660 4.620 3.960 -0.000 0.000 0.289 166 G HA3 0.660 4.620 3.960 -0.000 0.000 0.289 166 G C -0.434 174.462 174.900 -0.005 0.000 1.341 166 G CA -0.330 44.747 45.100 -0.038 0.000 0.932 166 G HN 0.132 nan 8.290 nan 0.000 0.481 167 S N -1.921 113.803 115.700 0.040 0.000 2.713 167 S HA 0.727 5.197 4.470 -0.000 0.000 0.277 167 S C -0.388 174.283 174.600 0.119 0.000 1.168 167 S CA -0.445 57.844 58.200 0.148 0.000 0.994 167 S CB 1.622 64.937 63.200 0.191 0.000 1.054 167 S HN 0.537 nan 8.310 nan 0.000 0.555 168 V N 1.771 121.804 119.914 0.199 0.000 2.760 168 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 168 V C -1.100 175.098 176.094 0.174 0.000 1.077 168 V CA -0.649 61.737 62.300 0.143 0.000 0.910 168 V CB 1.821 33.739 31.823 0.158 0.000 1.008 168 V HN 0.643 nan 8.190 nan 0.000 0.424 169 I N 3.715 124.325 120.570 0.067 0.000 2.339 169 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 169 I C -0.894 175.253 176.117 0.049 0.000 0.994 169 I CA -0.394 60.938 61.300 0.052 0.000 1.191 169 I CB 1.610 39.587 38.000 -0.038 0.000 1.343 169 I HN 0.736 nan 8.210 nan 0.000 0.458 170 W N 8.283 129.486 121.300 -0.162 0.000 2.424 170 W HA 0.409 5.069 4.660 -0.000 0.000 0.318 170 W C -1.338 175.052 176.519 -0.215 0.000 1.016 170 W CA -0.909 56.291 57.345 -0.241 0.000 1.268 170 W CB 1.451 30.618 29.460 -0.489 0.000 1.297 170 W HN 0.166 nan 8.180 nan 0.000 0.428 171 I N 5.425 126.049 120.570 0.090 0.000 2.301 171 I HA 0.047 4.216 4.170 -0.000 0.000 0.292 171 I C -0.005 176.218 176.117 0.177 0.000 1.046 171 I CA -0.377 60.964 61.300 0.068 0.000 1.282 171 I CB 0.520 38.513 38.000 -0.012 0.000 1.409 171 I HN 0.296 nan 8.210 nan 0.000 0.484 172 D N 4.210 124.725 120.400 0.192 0.000 2.280 172 D HA 0.311 4.951 4.640 -0.000 0.000 0.236 172 D C 1.010 177.341 176.300 0.051 0.000 1.082 172 D CA -0.203 53.925 54.000 0.215 0.000 0.834 172 D CB 1.421 42.331 40.800 0.184 0.000 1.100 172 D HN 0.639 nan 8.370 nan 0.000 0.486 173 T N 0.069 114.638 114.554 0.024 0.000 2.969 173 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 173 T C 0.811 175.496 174.700 -0.024 0.000 1.021 173 T CA 0.008 62.047 62.100 -0.102 0.000 1.003 173 T CB 0.039 68.682 68.868 -0.374 0.000 1.040 173 T HN 0.375 nan 8.240 nan 0.000 0.492 174 E N 1.329 121.568 120.200 0.064 0.000 2.499 174 E HA 0.255 4.605 4.350 -0.000 0.000 0.199 174 E C -0.095 176.604 176.600 0.165 0.000 1.016 174 E CA -0.442 56.032 56.400 0.124 0.000 0.933 174 E CB 0.039 29.816 29.700 0.127 0.000 1.050 174 E HN 0.441 nan 8.360 nan 0.000 0.462 175 N N 1.255 120.057 118.700 0.170 0.000 2.738 175 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 175 N C 0.192 175.795 175.510 0.156 0.000 1.047 175 N CA 1.233 54.383 53.050 0.167 0.000 0.707 175 N CB -1.067 37.523 38.487 0.172 0.000 0.937 175 N HN 0.291 nan 8.380 nan 0.000 0.545 176 T N -3.589 111.080 114.554 0.192 0.000 3.085 176 T HA 0.193 4.543 4.350 -0.000 0.000 0.264 176 T C 0.119 174.968 174.700 0.248 0.000 1.019 176 T CA -0.482 61.741 62.100 0.205 0.000 0.910 176 T CB -0.235 68.771 68.868 0.231 0.000 1.059 176 T HN 0.299 nan 8.240 nan 0.000 0.542 177 F N 3.892 123.822 119.950 -0.034 0.000 2.413 177 F HA 0.549 5.076 4.527 -0.000 0.000 0.359 177 F C -0.098 175.623 175.800 -0.132 0.000 1.122 177 F CA -1.691 56.138 58.000 -0.285 0.000 1.160 177 F CB 0.533 39.018 39.000 -0.859 0.000 1.146 177 F HN -0.155 nan 8.300 nan 0.000 0.514 178 R N 8.709 128.868 120.500 -0.568 0.000 2.278 178 R HA 0.225 4.565 4.340 -0.000 0.000 0.322 178 R C -1.979 173.771 176.300 -0.917 0.000 1.058 178 R CA -1.931 53.783 56.100 -0.644 0.000 0.991 178 R CB 0.768 30.836 30.300 -0.387 0.000 1.140 178 R HN 0.453 nan 8.270 nan 0.000 0.518 179 P HA -0.130 nan 4.420 nan 0.000 0.226 179 P C 0.077 177.173 177.300 -0.341 0.000 1.146 179 P CA 1.025 63.713 63.100 -0.687 0.000 0.773 179 P CB 0.618 32.084 31.700 -0.391 0.000 0.772 180 E N 0.205 120.210 120.200 -0.324 0.000 2.072 180 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 180 E C 2.264 178.745 176.600 -0.198 0.000 0.982 180 E CA 0.865 57.140 56.400 -0.208 0.000 0.803 180 E CB -0.665 28.927 29.700 -0.181 0.000 0.755 180 E HN 0.084 nan 8.360 nan 0.000 0.453 181 R N 0.632 120.964 120.500 -0.281 0.000 2.115 181 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 181 R C 1.820 178.030 176.300 -0.150 0.000 1.111 181 R CA 0.938 56.878 56.100 -0.267 0.000 0.976 181 R CB -0.299 29.688 30.300 -0.522 0.000 0.870 181 R HN 0.106 nan 8.270 nan 0.000 0.445 182 I N 0.680 121.181 120.570 -0.114 0.000 2.142 182 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 182 I C 2.384 178.494 176.117 -0.012 0.000 1.078 182 I CA 1.551 62.861 61.300 0.016 0.000 1.343 182 I CB -1.188 36.849 38.000 0.062 0.000 1.046 182 I HN 0.268 nan 8.210 nan 0.000 0.405 183 R N 1.113 121.581 120.500 -0.053 0.000 2.112 183 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 183 R C 2.225 178.504 176.300 -0.034 0.000 1.137 183 R CA 2.217 58.292 56.100 -0.042 0.000 0.944 183 R CB -0.385 29.878 30.300 -0.061 0.000 0.857 183 R HN 0.464 nan 8.270 nan 0.000 0.435 184 E N 0.319 120.488 120.200 -0.051 0.000 1.995 184 E HA -0.246 4.104 4.350 -0.000 0.000 0.207 184 E C 1.959 178.545 176.600 -0.023 0.000 1.016 184 E CA 2.134 58.509 56.400 -0.042 0.000 0.865 184 E CB -0.306 29.360 29.700 -0.058 0.000 0.797 184 E HN 0.440 nan 8.360 nan 0.000 0.491 185 I N 1.153 121.711 120.570 -0.020 0.000 2.292 185 I HA -0.406 3.764 4.170 -0.000 0.000 0.255 185 I C 2.475 178.596 176.117 0.007 0.000 1.078 185 I CA 1.442 62.741 61.300 -0.001 0.000 1.365 185 I CB -0.458 37.554 38.000 0.020 0.000 1.049 185 I HN 0.334 nan 8.210 nan 0.000 0.439 186 A N 0.665 123.491 122.820 0.010 0.000 1.854 186 A HA -0.215 4.105 4.320 -0.000 0.000 0.214 186 A C 2.221 179.809 177.584 0.006 0.000 1.192 186 A CA 1.403 53.449 52.037 0.015 0.000 0.611 186 A CB -0.678 18.335 19.000 0.022 0.000 0.832 186 A HN 0.645 nan 8.150 nan 0.000 0.442 187 Q N -0.766 119.033 119.800 -0.002 0.000 2.515 187 Q HA 0.018 4.358 4.340 -0.000 0.000 0.214 187 Q C 0.019 176.016 176.000 -0.005 0.000 0.971 187 Q CA 1.155 56.955 55.803 -0.004 0.000 0.952 187 Q CB -0.357 28.375 28.738 -0.010 0.000 0.999 187 Q HN 0.548 nan 8.270 nan 0.000 0.524 188 N N 0.064 118.761 118.700 -0.004 0.000 2.177 188 N HA 0.179 4.919 4.740 -0.000 0.000 0.218 188 N C -0.293 175.216 175.510 -0.003 0.000 1.182 188 N CA -0.109 52.938 53.050 -0.005 0.000 0.882 188 N CB 0.867 39.350 38.487 -0.007 0.000 1.052 188 N HN 0.179 nan 8.380 nan 0.000 0.519 189 R N -0.614 119.885 120.500 -0.001 0.000 2.616 189 R HA 0.289 4.629 4.340 -0.000 0.000 0.427 189 R C 0.163 176.462 176.300 -0.001 0.000 1.030 189 R CA 0.039 56.138 56.100 -0.002 0.000 1.133 189 R CB 0.850 31.149 30.300 -0.001 0.000 1.444 189 R HN 0.052 nan 8.270 nan 0.000 0.578 190 G N 1.713 110.513 108.800 -0.000 0.000 2.295 190 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.287 190 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.287 190 G C -0.199 174.703 174.900 0.003 0.000 1.055 190 G CA 0.037 45.138 45.100 0.000 0.000 0.922 190 G HN 0.113 nan 8.290 nan 0.000 0.503 191 L N 0.032 121.259 121.223 0.006 0.000 2.346 191 L HA 0.454 4.794 4.340 -0.000 0.000 0.274 191 L C 0.020 176.898 176.870 0.014 0.000 1.007 191 L CA -0.653 54.194 54.840 0.012 0.000 0.818 191 L CB 1.761 43.831 42.059 0.017 0.000 1.284 191 L HN 0.256 nan 8.230 nan 0.000 0.424 192 D N 5.444 125.855 120.400 0.019 0.000 2.367 192 D HA 0.097 4.737 4.640 -0.000 0.000 0.255 192 D C -1.228 175.084 176.300 0.020 0.000 1.300 192 D CA -1.422 52.589 54.000 0.017 0.000 0.959 192 D CB 1.000 41.813 40.800 0.021 0.000 1.064 192 D HN 0.241 nan 8.370 nan 0.000 0.509 193 P HA -0.224 nan 4.420 nan 0.000 0.216 193 P C 0.960 178.262 177.300 0.002 0.000 1.154 193 P CA 1.104 64.207 63.100 0.007 0.000 0.865 193 P CB 0.340 32.036 31.700 -0.007 0.000 0.789 194 D N -0.816 119.582 120.400 -0.004 0.000 2.263 194 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 194 D C 2.020 178.313 176.300 -0.012 0.000 0.971 194 D CA 0.937 54.928 54.000 -0.014 0.000 0.867 194 D CB -0.192 40.601 40.800 -0.013 0.000 0.929 194 D HN 0.139 nan 8.370 nan 0.000 0.492 195 E N -0.873 119.336 120.200 0.016 0.000 2.075 195 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 195 E C 1.997 178.651 176.600 0.090 0.000 0.969 195 E CA 0.428 56.857 56.400 0.047 0.000 0.815 195 E CB -0.263 29.486 29.700 0.082 0.000 0.776 195 E HN 0.055 nan 8.360 nan 0.000 0.457 196 V N 1.281 121.252 119.914 0.095 0.000 2.332 196 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 196 V C 2.358 178.500 176.094 0.079 0.000 1.055 196 V CA 1.674 64.048 62.300 0.124 0.000 1.038 196 V CB -0.494 31.381 31.823 0.086 0.000 0.651 196 V HN 0.369 nan 8.190 nan 0.000 0.450 197 L N -0.547 120.687 121.223 0.017 0.000 2.450 197 L HA -0.161 4.179 4.340 -0.000 0.000 0.224 197 L C 2.082 178.876 176.870 -0.128 0.000 1.149 197 L CA 1.289 56.114 54.840 -0.024 0.000 0.816 197 L CB -0.528 41.509 42.059 -0.037 0.000 0.932 197 L HN 0.360 nan 8.230 nan 0.000 0.449 198 K N -1.123 119.157 120.400 -0.200 0.000 2.404 198 K HA 0.056 4.376 4.320 -0.000 0.000 0.194 198 K C 0.411 176.591 176.600 -0.699 0.000 1.023 198 K CA 0.203 56.228 56.287 -0.437 0.000 1.094 198 K CB 0.290 32.520 32.500 -0.450 0.000 0.841 198 K HN 0.356 nan 8.250 nan 0.000 0.523 199 H N -0.324 118.714 119.070 -0.053 0.000 2.575 199 H HA 0.296 4.852 4.556 -0.000 0.000 0.256 199 H C -0.517 174.893 175.328 0.136 0.000 1.162 199 H CA -0.112 55.989 56.048 0.088 0.000 0.969 199 H CB 0.576 30.401 29.762 0.105 0.000 1.796 199 H HN -0.005 nan 8.280 nan 0.000 0.607 200 I N 1.160 121.714 120.570 -0.027 0.000 2.499 200 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 200 I C -1.212 174.793 176.117 -0.187 0.000 1.048 200 I CA -0.869 60.472 61.300 0.069 0.000 1.062 200 I CB 1.987 40.042 38.000 0.092 0.000 1.238 200 I HN -0.071 nan 8.210 nan 0.000 0.426 201 Y N 5.391 125.674 120.300 -0.027 0.000 2.326 201 Y HA 0.531 5.081 4.550 -0.000 0.000 0.331 201 Y C -0.008 175.832 175.900 -0.099 0.000 0.962 201 Y CA -1.118 56.951 58.100 -0.052 0.000 1.167 201 Y CB 1.715 40.157 38.460 -0.031 0.000 1.148 201 Y HN 0.225 nan 8.280 nan 0.000 0.463 202 V N 0.067 119.949 119.914 -0.054 0.000 2.850 202 V HA 1.034 5.154 4.120 -0.000 0.000 0.315 202 V C -0.223 175.841 176.094 -0.048 0.000 1.064 202 V CA -1.244 60.972 62.300 -0.140 0.000 0.979 202 V CB 1.635 33.225 31.823 -0.387 0.000 1.039 202 V HN 0.853 nan 8.190 nan 0.000 0.452 203 A N 2.534 125.319 122.820 -0.059 0.000 2.459 203 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 203 A C -0.504 176.991 177.584 -0.148 0.000 1.039 203 A CA -0.871 51.113 52.037 -0.088 0.000 0.698 203 A CB 1.592 20.532 19.000 -0.100 0.000 1.261 203 A HN 0.715 nan 8.150 nan 0.000 0.405 204 R N 1.306 121.675 120.500 -0.218 0.000 2.234 204 R HA 0.543 4.883 4.340 -0.000 0.000 0.324 204 R C -0.063 175.829 176.300 -0.679 0.000 1.054 204 R CA -0.003 55.891 56.100 -0.342 0.000 0.912 204 R CB 1.388 31.503 30.300 -0.309 0.000 1.030 204 R HN 0.821 nan 8.270 nan 0.000 0.455 205 A N 3.925 126.460 122.820 -0.474 0.000 2.260 205 A HA 0.414 4.734 4.320 -0.000 0.000 0.314 205 A C 0.299 177.891 177.584 0.013 0.000 1.257 205 A CA -0.583 51.193 52.037 -0.434 0.000 0.871 205 A CB 0.084 18.954 19.000 -0.216 0.000 1.166 205 A HN 0.806 nan 8.150 nan 0.000 0.522 206 F N 1.544 121.817 119.950 0.538 0.000 2.789 206 F HA 0.108 4.635 4.527 -0.000 0.000 0.300 206 F C 0.990 176.732 175.800 -0.098 0.000 1.132 206 F CA 0.412 58.580 58.000 0.280 0.000 1.404 206 F CB 0.192 39.289 39.000 0.162 0.000 1.114 206 F HN 0.798 nan 8.300 nan 0.000 0.584 207 N N -3.274 115.413 118.700 -0.022 0.000 3.355 207 N HA 0.059 4.799 4.740 -0.000 0.000 0.238 207 N C 0.024 175.462 175.510 -0.120 0.000 1.466 207 N CA -0.239 52.482 53.050 -0.549 0.000 0.882 207 N CB 0.459 38.772 38.487 -0.290 0.000 1.406 207 N HN -0.301 nan 8.380 nan 0.000 0.500 208 S N -0.182 115.363 115.700 -0.258 0.000 2.359 208 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 208 S C 1.232 175.713 174.600 -0.198 0.000 1.039 208 S CA 1.493 59.453 58.200 -0.401 0.000 1.042 208 S CB -0.716 62.117 63.200 -0.612 0.000 0.915 208 S HN 0.619 nan 8.310 nan 0.000 0.439 209 N N 0.589 119.241 118.700 -0.081 0.000 2.104 209 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 209 N C 1.586 177.138 175.510 0.069 0.000 1.024 209 N CA 1.147 54.198 53.050 0.002 0.000 0.853 209 N CB -0.684 37.812 38.487 0.014 0.000 1.008 209 N HN 0.638 nan 8.380 nan 0.000 0.424 210 H N 0.684 119.730 119.070 -0.040 0.000 2.293 210 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 210 H C 1.194 176.507 175.328 -0.024 0.000 1.082 210 H CA 0.775 56.814 56.048 -0.015 0.000 1.308 210 H CB 0.229 29.991 29.762 0.000 0.000 1.375 210 H HN 0.260 nan 8.280 nan 0.000 0.495 214 L N -0.583 120.654 121.223 0.022 0.000 2.353 214 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 214 L C 2.165 179.043 176.870 0.013 0.000 1.133 214 L CA 0.754 55.584 54.840 -0.016 0.000 0.798 214 L CB -0.465 41.519 42.059 -0.126 0.000 0.922 214 L HN 0.169 nan 8.230 nan 0.000 0.445 215 V N 0.514 120.465 119.914 0.061 0.000 2.270 215 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 215 V C 2.608 178.721 176.094 0.031 0.000 1.043 215 V CA 2.184 64.519 62.300 0.060 0.000 1.014 215 V CB -0.535 31.361 31.823 0.122 0.000 0.645 215 V HN 0.681 nan 8.190 nan 0.000 0.447 216 Q N -0.120 119.708 119.800 0.047 0.000 2.135 216 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 216 Q C 1.932 177.942 176.000 0.017 0.000 0.981 216 Q CA 2.124 57.950 55.803 0.038 0.000 0.856 216 Q CB -0.471 28.298 28.738 0.050 0.000 0.902 216 Q HN 0.617 nan 8.270 nan 0.000 0.425 217 Q N 0.163 119.972 119.800 0.014 0.000 2.488 217 Q HA 0.081 4.421 4.340 -0.000 0.000 0.211 217 Q C 1.860 177.842 176.000 -0.030 0.000 0.967 217 Q CA 0.944 56.747 55.803 -0.000 0.000 0.926 217 Q CB 0.097 28.843 28.738 0.013 0.000 0.992 217 Q HN 0.575 nan 8.270 nan 0.000 0.506 218 A N 0.735 123.533 122.820 -0.038 0.000 1.930 218 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 218 A C 1.891 179.405 177.584 -0.118 0.000 1.176 218 A CA 1.180 53.172 52.037 -0.074 0.000 0.632 218 A CB -0.261 18.701 19.000 -0.063 0.000 0.819 218 A HN 0.403 nan 8.150 nan 0.000 0.445 219 E N 0.123 120.268 120.200 -0.091 0.000 2.153 219 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 219 E C 1.171 177.687 176.600 -0.140 0.000 0.988 219 E CA 1.354 57.674 56.400 -0.133 0.000 0.811 219 E CB -0.114 29.575 29.700 -0.019 0.000 0.746 219 E HN 0.529 nan 8.360 nan 0.000 0.466 220 D N 0.526 120.875 120.400 -0.085 0.000 2.078 220 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 220 D C 1.869 178.098 176.300 -0.118 0.000 0.990 220 D CA 1.397 55.353 54.000 -0.073 0.000 0.827 220 D CB -0.179 40.597 40.800 -0.040 0.000 0.975 220 D HN 0.130 nan 8.370 nan 0.000 0.451 221 K N 0.618 120.933 120.400 -0.142 0.000 2.147 221 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 221 K C 2.225 178.672 176.600 -0.255 0.000 1.049 221 K CA 0.613 56.779 56.287 -0.201 0.000 0.936 221 K CB -0.169 32.187 32.500 -0.241 0.000 0.722 221 K HN 0.100 nan 8.250 nan 0.000 0.446 222 I N 1.639 122.040 120.570 -0.282 0.000 2.226 222 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 222 I C 2.086 177.991 176.117 -0.352 0.000 1.100 222 I CA 1.571 62.651 61.300 -0.367 0.000 1.374 222 I CB -0.257 37.417 38.000 -0.543 0.000 1.057 222 I HN 0.277 nan 8.210 nan 0.000 0.413 223 K N 0.699 120.918 120.400 -0.302 0.000 2.296 223 K HA -0.149 4.171 4.320 -0.000 0.000 0.200 223 K C 1.850 178.393 176.600 -0.095 0.000 1.048 223 K CA 0.996 57.188 56.287 -0.159 0.000 0.966 223 K CB -0.283 32.178 32.500 -0.064 0.000 0.754 223 K HN 0.339 nan 8.250 nan 0.000 0.466 224 E N 1.253 121.384 120.200 -0.115 0.000 2.047 224 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 224 E C 1.410 177.961 176.600 -0.082 0.000 0.987 224 E CA 0.925 57.273 56.400 -0.085 0.000 0.799 224 E CB 0.101 29.741 29.700 -0.100 0.000 0.752 224 E HN 0.247 nan 8.360 nan 0.000 0.449 225 L N 1.058 122.205 121.223 -0.127 0.000 2.591 225 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 225 L C 0.750 177.580 176.870 -0.066 0.000 1.133 225 L CA 0.155 54.937 54.840 -0.098 0.000 0.880 225 L CB -0.406 41.557 42.059 -0.161 0.000 1.033 225 L HN 0.204 nan 8.230 nan 0.000 0.450 226 L N 0.530 121.709 121.223 -0.073 0.000 2.473 226 L HA 0.153 4.493 4.340 -0.000 0.000 0.268 226 L C 0.629 177.496 176.870 -0.004 0.000 1.215 226 L CA 0.304 55.125 54.840 -0.032 0.000 0.823 226 L CB 0.012 42.063 42.059 -0.014 0.000 1.099 226 L HN 0.314 nan 8.230 nan 0.000 0.483 227 N N 1.698 120.405 118.700 0.012 0.000 2.725 227 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 227 N C -0.695 174.821 175.510 0.009 0.000 1.031 227 N CA 1.200 54.258 53.050 0.014 0.000 0.720 227 N CB -1.323 37.175 38.487 0.017 0.000 0.930 227 N HN 0.788 nan 8.380 nan 0.000 0.543 228 T N -1.053 113.505 114.554 0.007 0.000 2.865 228 T HA 0.249 4.599 4.350 -0.000 0.000 0.294 228 T C 0.927 175.632 174.700 0.008 0.000 1.119 228 T CA -0.737 61.371 62.100 0.013 0.000 1.007 228 T CB 1.814 70.694 68.868 0.019 0.000 1.225 228 T HN -0.102 nan 8.240 nan 0.000 0.515 229 D N 0.896 121.303 120.400 0.012 0.000 2.149 229 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 229 D C 0.585 176.869 176.300 -0.026 0.000 0.990 229 D CA 1.267 55.265 54.000 -0.004 0.000 0.839 229 D CB 0.249 41.049 40.800 0.001 0.000 0.948 229 D HN 0.247 nan 8.370 nan 0.000 0.460 230 R N 0.883 121.368 120.500 -0.024 0.000 2.402 230 R HA 0.316 4.656 4.340 -0.000 0.000 0.290 230 R C -2.511 173.784 176.300 -0.008 0.000 1.321 230 R CA -1.447 54.622 56.100 -0.052 0.000 1.283 230 R CB 1.894 32.095 30.300 -0.165 0.000 1.111 230 R HN 0.038 nan 8.270 nan 0.000 0.578 231 P HA 0.041 nan 4.420 nan 0.000 0.275 231 P C -0.267 177.018 177.300 -0.026 0.000 1.266 231 P CA -0.514 62.573 63.100 -0.021 0.000 0.793 231 P CB 0.646 32.339 31.700 -0.011 0.000 1.074 232 V N 2.008 121.888 119.914 -0.057 0.000 2.508 232 V HA 0.086 4.206 4.120 -0.000 0.000 0.281 232 V C 1.273 177.347 176.094 -0.034 0.000 1.041 232 V CA 0.669 62.934 62.300 -0.057 0.000 1.016 232 V CB 0.250 32.002 31.823 -0.119 0.000 0.984 232 V HN 0.553 nan 8.190 nan 0.000 0.478 233 K N 3.009 123.396 120.400 -0.021 0.000 2.502 233 K HA 0.339 4.659 4.320 -0.000 0.000 0.211 233 K C -0.556 176.028 176.600 -0.027 0.000 1.259 233 K CA -0.118 56.158 56.287 -0.018 0.000 0.983 233 K CB 1.144 33.633 32.500 -0.019 0.000 1.054 233 K HN 0.469 nan 8.250 nan 0.000 0.572 234 L N 1.246 122.450 121.223 -0.031 0.000 2.409 234 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 234 L C -1.626 175.207 176.870 -0.062 0.000 0.980 234 L CA -0.701 54.108 54.840 -0.051 0.000 0.826 234 L CB 1.782 43.803 42.059 -0.063 0.000 1.268 234 L HN -0.044 nan 8.230 nan 0.000 0.407 235 L N 6.141 127.315 121.223 -0.081 0.000 2.343 235 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 235 L C -1.170 175.605 176.870 -0.159 0.000 0.996 235 L CA -0.311 54.465 54.840 -0.107 0.000 0.831 235 L CB 1.210 43.212 42.059 -0.095 0.000 1.232 235 L HN 0.627 nan 8.230 nan 0.000 0.413 236 I N 5.181 125.584 120.570 -0.278 0.000 2.392 236 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 236 I C -0.656 175.212 176.117 -0.415 0.000 0.985 236 I CA -0.811 60.222 61.300 -0.445 0.000 1.221 236 I CB 1.975 39.357 38.000 -1.030 0.000 1.366 236 I HN 0.247 nan 8.210 nan 0.000 0.467 237 V N 4.602 124.328 119.914 -0.315 0.000 2.357 237 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 237 V C -1.049 174.935 176.094 -0.183 0.000 1.015 237 V CA -0.374 61.808 62.300 -0.197 0.000 0.827 237 V CB 1.486 33.244 31.823 -0.109 0.000 1.018 237 V HN 0.670 nan 8.190 nan 0.000 0.432 238 D N 2.963 123.288 120.400 -0.125 0.000 2.542 238 D HA 0.406 5.046 4.640 -0.000 0.000 0.252 238 D C -0.391 175.946 176.300 0.061 0.000 1.222 238 D CA 0.038 54.021 54.000 -0.028 0.000 0.895 238 D CB 2.137 42.938 40.800 0.002 0.000 1.207 238 D HN 0.465 nan 8.370 nan 0.000 0.558 239 S N 2.915 118.623 115.700 0.012 0.000 2.616 239 S HA 0.291 4.761 4.470 -0.000 0.000 0.277 239 S C 0.890 175.485 174.600 -0.008 0.000 1.234 239 S CA -0.709 57.488 58.200 -0.005 0.000 1.028 239 S CB 1.080 64.290 63.200 0.018 0.000 0.988 239 S HN 0.527 nan 8.310 nan 0.000 0.522 240 L N 4.227 125.455 121.223 0.009 0.000 2.209 240 L HA 0.156 4.496 4.340 -0.000 0.000 0.207 240 L C 2.207 179.196 176.870 0.199 0.000 1.094 240 L CA 2.290 57.181 54.840 0.085 0.000 0.790 240 L CB -0.585 41.478 42.059 0.007 0.000 0.932 240 L HN 0.942 nan 8.230 nan 0.000 0.447 241 T N -4.809 109.828 114.554 0.139 0.000 3.015 241 T HA 0.012 4.362 4.350 -0.000 0.000 0.250 241 T C 1.967 176.798 174.700 0.219 0.000 1.057 241 T CA 0.648 62.872 62.100 0.206 0.000 1.066 241 T CB -0.339 68.577 68.868 0.080 0.000 0.959 241 T HN 0.300 nan 8.240 nan 0.000 0.488 242 S N 1.964 117.732 115.700 0.114 0.000 2.412 242 S HA -0.396 4.074 4.470 -0.000 0.000 0.246 242 S C 1.887 176.588 174.600 0.167 0.000 1.073 242 S CA 2.315 60.569 58.200 0.089 0.000 1.186 242 S CB -0.954 62.231 63.200 -0.025 0.000 1.084 242 S HN 0.834 nan 8.310 nan 0.000 0.434 243 H N -1.427 117.680 119.070 0.062 0.000 2.389 243 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 243 H C 1.977 177.283 175.328 -0.036 0.000 1.081 243 H CA 1.480 57.504 56.048 -0.041 0.000 1.345 243 H CB -0.202 29.456 29.762 -0.172 0.000 1.393 243 H HN 0.472 nan 8.280 nan 0.000 0.520 244 F N 1.023 121.126 119.950 0.256 0.000 2.171 244 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 244 F C 2.465 178.424 175.800 0.265 0.000 1.090 244 F CA 1.150 59.312 58.000 0.270 0.000 1.293 244 F CB -0.003 39.067 39.000 0.117 0.000 1.013 244 F HN 0.134 nan 8.300 nan 0.000 0.486 245 R N -0.858 119.844 120.500 0.337 0.000 2.313 245 R HA 0.129 4.469 4.340 -0.000 0.000 0.199 245 R C 1.049 177.457 176.300 0.179 0.000 0.958 245 R CA 1.026 57.264 56.100 0.230 0.000 1.047 245 R CB -0.352 30.042 30.300 0.156 0.000 0.955 245 R HN 0.008 nan 8.270 nan 0.000 0.481 246 S N 0.423 116.225 115.700 0.169 0.000 2.539 246 S HA 0.093 4.563 4.470 -0.000 0.000 0.226 246 S C 1.015 175.631 174.600 0.026 0.000 1.054 246 S CA -0.071 58.186 58.200 0.096 0.000 0.910 246 S CB 0.507 63.766 63.200 0.097 0.000 0.818 246 S HN 0.436 nan 8.310 nan 0.000 0.490 247 E N 0.043 120.238 120.200 -0.009 0.000 2.340 247 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 247 E C -0.690 175.671 176.600 -0.397 0.000 0.996 247 E CA 0.522 56.777 56.400 -0.240 0.000 0.869 247 E CB 0.180 29.650 29.700 -0.384 0.000 0.835 247 E HN 0.481 nan 8.360 nan 0.000 0.493 248 Y N 0.853 121.188 120.300 0.058 0.000 2.854 248 Y HA 0.302 4.852 4.550 -0.000 0.000 0.330 248 Y C -0.613 175.322 175.900 0.057 0.000 1.037 248 Y CA -0.852 57.287 58.100 0.066 0.000 1.263 248 Y CB 0.297 38.819 38.460 0.103 0.000 1.120 248 Y HN -0.122 nan 8.280 nan 0.000 0.532 249 I N 2.297 122.931 120.570 0.107 0.000 2.362 249 I HA 0.826 4.996 4.170 -0.000 0.000 0.289 249 I C 0.451 176.611 176.117 0.072 0.000 0.994 249 I CA -0.595 60.755 61.300 0.083 0.000 1.158 249 I CB 1.336 39.363 38.000 0.044 0.000 1.315 249 I HN 0.595 nan 8.210 nan 0.000 0.451 250 G N 4.546 113.390 108.800 0.073 0.000 2.334 250 G HA2 0.000 3.960 3.960 -0.000 0.000 0.566 250 G HA3 0.000 3.960 3.960 -0.000 0.000 0.566 250 G C -0.115 174.820 174.900 0.059 0.000 1.413 250 G CA -0.863 44.272 45.100 0.057 0.000 0.993 250 G HN 0.610 nan 8.290 nan 0.000 0.642 251 R N -0.300 120.224 120.500 0.041 0.000 2.275 251 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 251 R C 2.196 178.518 176.300 0.035 0.000 0.989 251 R CA 1.738 57.857 56.100 0.032 0.000 1.016 251 R CB -0.296 30.016 30.300 0.020 0.000 0.918 251 R HN 0.741 nan 8.270 nan 0.000 0.473 252 G N -1.008 107.818 108.800 0.044 0.000 2.744 252 G HA2 0.010 3.970 3.960 -0.000 0.000 0.211 252 G HA3 0.010 3.970 3.960 -0.000 0.000 0.211 252 G C 1.098 176.042 174.900 0.075 0.000 1.146 252 G CA 0.418 45.546 45.100 0.047 0.000 0.787 252 G HN 0.329 nan 8.290 nan 0.000 0.534 253 A N 0.143 123.025 122.820 0.102 0.000 2.115 253 A HA 0.399 4.719 4.320 -0.000 0.000 0.211 253 A C 2.091 179.772 177.584 0.162 0.000 1.169 253 A CA 0.088 52.237 52.037 0.187 0.000 0.787 253 A CB -0.173 18.959 19.000 0.220 0.000 0.858 253 A HN 0.279 nan 8.150 nan 0.000 0.474 254 L N -0.300 120.978 121.223 0.092 0.000 2.012 254 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 254 L C 2.924 179.788 176.870 -0.010 0.000 1.073 254 L CA 1.533 56.398 54.840 0.040 0.000 0.748 254 L CB -0.455 41.620 42.059 0.027 0.000 0.891 254 L HN 0.460 nan 8.230 nan 0.000 0.431 255 A N 0.696 123.516 122.820 0.001 0.000 1.849 255 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 255 A C 2.041 179.598 177.584 -0.045 0.000 1.202 255 A CA 2.193 54.218 52.037 -0.020 0.000 0.629 255 A CB -0.818 18.182 19.000 -0.000 0.000 0.834 255 A HN 0.708 nan 8.150 nan 0.000 0.447 256 E N -0.604 119.581 120.200 -0.024 0.000 2.347 256 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 256 E C 2.045 178.510 176.600 -0.226 0.000 1.008 256 E CA 0.739 57.105 56.400 -0.058 0.000 0.852 256 E CB -0.276 29.445 29.700 0.034 0.000 0.783 256 E HN 0.614 nan 8.360 nan 0.000 0.505 257 R N 0.397 120.708 120.500 -0.314 0.000 2.073 257 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 257 R C 2.242 178.331 176.300 -0.351 0.000 1.134 257 R CA 1.785 57.541 56.100 -0.572 0.000 0.952 257 R CB 0.007 30.130 30.300 -0.294 0.000 0.850 257 R HN 0.208 nan 8.270 nan 0.000 0.433 258 Q N 0.194 119.861 119.800 -0.222 0.000 2.050 258 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 258 Q C 2.128 178.035 176.000 -0.155 0.000 0.980 258 Q CA 1.256 56.942 55.803 -0.195 0.000 0.840 258 Q CB -0.260 28.377 28.738 -0.169 0.000 0.898 258 Q HN 0.396 nan 8.270 nan 0.000 0.424 259 Q N 0.848 120.574 119.800 -0.122 0.000 2.061 259 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 259 Q C 1.968 177.920 176.000 -0.080 0.000 0.984 259 Q CA 1.313 57.071 55.803 -0.076 0.000 0.846 259 Q CB -0.194 28.513 28.738 -0.051 0.000 0.902 259 Q HN 0.399 nan 8.270 nan 0.000 0.421 260 K N 0.042 120.374 120.400 -0.112 0.000 2.148 260 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 260 K C 2.132 178.648 176.600 -0.139 0.000 1.050 260 K CA 0.559 56.812 56.287 -0.056 0.000 0.942 260 K CB -0.119 32.415 32.500 0.057 0.000 0.724 260 K HN 0.037 nan 8.250 nan 0.000 0.446 261 L N 0.988 121.993 121.223 -0.363 0.000 2.072 261 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 261 L C 2.228 179.014 176.870 -0.140 0.000 1.079 261 L CA 1.493 56.039 54.840 -0.490 0.000 0.752 261 L CB -0.575 41.145 42.059 -0.564 0.000 0.906 261 L HN 0.090 nan 8.230 nan 0.000 0.436 262 A N -0.587 122.205 122.820 -0.046 0.000 1.892 262 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 262 A C 2.479 180.059 177.584 -0.006 0.000 1.188 262 A CA 2.258 54.314 52.037 0.033 0.000 0.631 262 A CB -0.665 18.374 19.000 0.064 0.000 0.822 262 A HN 0.443 nan 8.150 nan 0.000 0.447 263 K N -1.316 119.082 120.400 -0.004 0.000 2.025 263 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 263 K C 2.066 178.700 176.600 0.056 0.000 1.049 263 K CA 1.483 57.777 56.287 0.013 0.000 0.933 263 K CB -0.478 32.024 32.500 0.002 0.000 0.714 263 K HN 0.793 nan 8.250 nan 0.000 0.438 264 H N 0.123 119.165 119.070 -0.046 0.000 2.289 264 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 264 H C 2.104 177.399 175.328 -0.054 0.000 1.091 264 H CA 1.573 57.608 56.048 -0.023 0.000 1.274 264 H CB 0.212 29.971 29.762 -0.004 0.000 1.364 264 H HN 0.066 nan 8.280 nan 0.000 0.490 265 L N 1.006 122.158 121.223 -0.118 0.000 2.042 265 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 265 L C 2.960 179.783 176.870 -0.079 0.000 1.076 265 L CA 1.791 56.511 54.840 -0.201 0.000 0.749 265 L CB -1.266 40.691 42.059 -0.170 0.000 0.893 265 L HN 0.379 nan 8.230 nan 0.000 0.432 266 A N -1.045 121.777 122.820 0.004 0.000 1.933 266 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 266 A C 2.026 179.624 177.584 0.023 0.000 1.175 266 A CA 1.812 53.880 52.037 0.051 0.000 0.628 266 A CB -0.594 18.411 19.000 0.008 0.000 0.814 266 A HN 0.429 nan 8.150 nan 0.000 0.444 267 D N -0.121 120.271 120.400 -0.013 0.000 2.178 267 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 267 D C 1.896 178.167 176.300 -0.049 0.000 0.980 267 D CA 0.977 54.972 54.000 -0.009 0.000 0.842 267 D CB -0.137 40.680 40.800 0.028 0.000 0.948 267 D HN 0.488 nan 8.370 nan 0.000 0.472 268 L N -0.043 121.093 121.223 -0.146 0.000 2.127 268 L HA -0.086 4.254 4.340 -0.000 0.000 0.203 268 L C 2.501 179.292 176.870 -0.133 0.000 1.080 268 L CA 0.650 55.376 54.840 -0.191 0.000 0.768 268 L CB -0.402 41.453 42.059 -0.339 0.000 0.924 268 L HN 0.086 nan 8.230 nan 0.000 0.444 269 H N 0.253 119.265 119.070 -0.097 0.000 2.319 269 H HA -0.208 4.348 4.556 -0.000 0.000 0.297 269 H C 2.371 177.671 175.328 -0.047 0.000 1.097 269 H CA 1.889 57.892 56.048 -0.074 0.000 1.285 269 H CB -0.094 29.615 29.762 -0.088 0.000 1.368 269 H HN 0.235 nan 8.280 nan 0.000 0.495 270 R N 0.748 121.304 120.500 0.092 0.000 2.097 270 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 270 R C 2.625 178.961 176.300 0.059 0.000 1.135 270 R CA 1.629 57.757 56.100 0.046 0.000 0.934 270 R CB -0.457 29.862 30.300 0.032 0.000 0.846 270 R HN 0.221 nan 8.270 nan 0.000 0.431 271 L N 0.437 121.714 121.223 0.090 0.000 2.043 271 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 271 L C 2.816 179.784 176.870 0.164 0.000 1.075 271 L CA 1.477 56.432 54.840 0.191 0.000 0.752 271 L CB -0.720 41.399 42.059 0.100 0.000 0.891 271 L HN 0.418 nan 8.230 nan 0.000 0.432 272 A N 0.407 123.266 122.820 0.064 0.000 1.892 272 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 272 A C 2.015 179.632 177.584 0.055 0.000 1.188 272 A CA 2.438 54.502 52.037 0.045 0.000 0.631 272 A CB -0.794 18.210 19.000 0.008 0.000 0.822 272 A HN 0.593 nan 8.150 nan 0.000 0.447 273 N N -0.595 118.131 118.700 0.042 0.000 2.251 273 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 273 N C 1.590 177.066 175.510 -0.056 0.000 1.019 273 N CA 0.562 53.617 53.050 0.009 0.000 0.862 273 N CB -0.112 38.383 38.487 0.013 0.000 0.992 273 N HN 0.269 nan 8.380 nan 0.000 0.429 274 L N 0.461 121.614 121.223 -0.117 0.000 2.261 274 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 274 L C 0.188 176.690 176.870 -0.614 0.000 1.114 274 L CA 1.968 56.576 54.840 -0.387 0.000 0.777 274 L CB -0.416 41.350 42.059 -0.487 0.000 0.910 274 L HN 0.315 nan 8.230 nan 0.000 0.440 275 Y N -1.708 118.584 120.300 -0.014 0.000 2.768 275 Y HA 0.184 4.734 4.550 -0.000 0.000 0.249 275 Y C 0.410 176.298 175.900 -0.020 0.000 1.146 275 Y CA -1.064 57.025 58.100 -0.019 0.000 1.171 275 Y CB 0.051 38.496 38.460 -0.025 0.000 1.249 275 Y HN 0.117 nan 8.280 nan 0.000 0.567 276 D N 1.403 121.852 120.400 0.082 0.000 2.686 276 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 276 D C -0.561 175.768 176.300 0.048 0.000 1.160 276 D CA 0.709 54.736 54.000 0.046 0.000 0.645 276 D CB -0.866 39.951 40.800 0.028 0.000 1.039 276 D HN 0.425 nan 8.370 nan 0.000 0.423 277 I N -0.096 120.509 120.570 0.058 0.000 2.498 277 I HA 0.554 4.724 4.170 -0.000 0.000 0.301 277 I C 0.807 176.927 176.117 0.005 0.000 0.984 277 I CA -0.985 60.332 61.300 0.027 0.000 1.204 277 I CB 1.736 39.752 38.000 0.027 0.000 1.362 277 I HN 0.195 nan 8.210 nan 0.000 0.471 278 A N 5.972 128.785 122.820 -0.012 0.000 2.260 278 A HA 0.594 4.914 4.320 -0.000 0.000 0.308 278 A C -0.562 177.009 177.584 -0.022 0.000 1.254 278 A CA -0.410 51.618 52.037 -0.014 0.000 0.874 278 A CB 0.592 19.579 19.000 -0.023 0.000 1.153 278 A HN 0.442 nan 8.150 nan 0.000 0.527 279 V N 3.581 123.479 119.914 -0.027 0.000 2.350 279 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 279 V C -0.762 175.336 176.094 0.007 0.000 1.028 279 V CA -0.143 62.124 62.300 -0.055 0.000 0.860 279 V CB 0.672 32.416 31.823 -0.132 0.000 0.990 279 V HN 0.741 nan 8.190 nan 0.000 0.453 280 F N 6.915 126.750 119.950 -0.191 0.000 2.426 280 F HA 0.734 5.261 4.527 -0.000 0.000 0.348 280 F C -0.197 175.477 175.800 -0.211 0.000 1.124 280 F CA -0.762 57.125 58.000 -0.189 0.000 1.008 280 F CB 1.683 40.555 39.000 -0.214 0.000 1.139 280 F HN 0.365 nan 8.300 nan 0.000 0.452 281 V N 2.598 122.132 119.914 -0.633 0.000 2.735 281 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 281 V C -0.454 175.291 176.094 -0.582 0.000 1.061 281 V CA -0.400 61.607 62.300 -0.488 0.000 0.913 281 V CB 1.210 32.859 31.823 -0.290 0.000 1.005 281 V HN 0.863 nan 8.190 nan 0.000 0.428 282 T N 0.616 114.949 114.554 -0.369 0.000 2.925 282 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 282 T C -0.463 174.190 174.700 -0.080 0.000 1.021 282 T CA -0.520 61.441 62.100 -0.232 0.000 1.042 282 T CB 1.478 70.264 68.868 -0.136 0.000 1.037 282 T HN 1.046 nan 8.240 nan 0.000 0.481 283 N N 1.499 120.206 118.700 0.011 0.000 2.594 283 N HA 0.144 4.884 4.740 -0.000 0.000 0.280 283 N C -0.912 174.671 175.510 0.121 0.000 1.156 283 N CA -0.376 52.706 53.050 0.054 0.000 0.831 283 N CB 1.667 40.174 38.487 0.034 0.000 1.379 283 N HN 0.772 nan 8.380 nan 0.000 0.536 284 Q N 2.708 122.573 119.800 0.107 0.000 2.337 284 Q HA 0.280 4.620 4.340 -0.000 0.000 0.270 284 Q C -1.317 174.764 176.000 0.136 0.000 1.002 284 Q CA 0.134 56.025 55.803 0.147 0.000 0.888 284 Q CB 1.093 29.927 28.738 0.162 0.000 1.222 284 Q HN 0.393 nan 8.270 nan 0.000 0.400 285 V N 4.185 124.208 119.914 0.181 0.000 2.971 285 V HA 0.399 4.519 4.120 -0.000 0.000 0.309 285 V C -1.215 174.975 176.094 0.159 0.000 1.130 285 V CA -0.067 62.317 62.300 0.140 0.000 0.964 285 V CB 1.933 33.844 31.823 0.148 0.000 1.029 285 V HN 1.154 nan 8.190 nan 0.000 0.427 303 H N 0.251 119.326 119.070 0.008 0.000 4.036 303 H HA -0.066 4.490 4.556 -0.000 0.000 0.272 303 H C -1.772 173.537 175.328 -0.032 0.000 0.657 303 H CA 1.199 57.235 56.048 -0.020 0.000 0.775 303 H CB -0.974 28.764 29.762 -0.041 0.000 1.255 303 H HN 1.302 nan 8.280 nan 0.000 0.307 304 I N 5.103 125.314 120.570 -0.599 0.000 3.279 304 I HA 0.782 4.952 4.170 -0.000 0.000 0.315 304 I C -1.421 174.395 176.117 -0.502 0.000 1.225 304 I CA -0.052 61.000 61.300 -0.412 0.000 0.947 304 I CB 1.807 39.728 38.000 -0.132 0.000 1.293 304 I HN 0.832 nan 8.210 nan 0.000 0.468 305 L N 1.241 122.296 121.223 -0.280 0.000 3.133 305 L HA 0.840 5.180 4.340 -0.000 0.000 0.280 305 L C -1.755 175.081 176.870 -0.057 0.000 1.009 305 L CA -0.858 53.853 54.840 -0.214 0.000 0.982 305 L CB 1.364 43.246 42.059 -0.294 0.000 1.530 305 L HN 0.757 nan 8.230 nan 0.000 0.394 306 A N 0.566 123.360 122.820 -0.044 0.000 2.621 306 A HA 0.478 4.798 4.320 -0.000 0.000 0.329 306 A C 0.762 178.357 177.584 0.018 0.000 1.458 306 A CA -0.153 51.872 52.037 -0.019 0.000 1.052 306 A CB -0.717 18.227 19.000 -0.093 0.000 1.142 306 A HN 0.945 nan 8.150 nan 0.000 0.523 307 H N 1.563 120.594 119.070 -0.065 0.000 2.421 307 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 307 H C 1.274 176.599 175.328 -0.005 0.000 1.087 307 H CA 1.626 57.652 56.048 -0.036 0.000 1.330 307 H CB -0.650 29.089 29.762 -0.039 0.000 1.388 307 H HN 0.622 nan 8.280 nan 0.000 0.526 308 S N 0.101 115.566 115.700 -0.391 0.000 2.618 308 S HA 0.543 5.013 4.470 -0.000 0.000 0.242 308 S C 0.774 175.403 174.600 0.048 0.000 0.972 308 S CA -0.281 57.817 58.200 -0.170 0.000 1.004 308 S CB -0.465 62.602 63.200 -0.222 0.000 0.778 308 S HN 0.665 nan 8.310 nan 0.000 0.459 309 A N 1.235 124.045 122.820 -0.015 0.000 2.450 309 A HA 0.464 4.784 4.320 -0.000 0.000 0.255 309 A C 1.362 178.975 177.584 0.049 0.000 1.096 309 A CA -0.276 51.758 52.037 -0.004 0.000 0.778 309 A CB -0.066 18.920 19.000 -0.023 0.000 1.031 309 A HN 0.405 nan 8.150 nan 0.000 0.494 310 T N 1.322 115.922 114.554 0.077 0.000 2.803 310 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 310 T C 0.341 175.075 174.700 0.057 0.000 1.052 310 T CA 1.943 64.088 62.100 0.075 0.000 1.136 310 T CB -0.407 68.509 68.868 0.080 0.000 0.864 310 T HN 0.654 nan 8.240 nan 0.000 0.467 311 L N 0.538 121.796 121.223 0.059 0.000 2.588 311 L HA 0.429 4.769 4.340 -0.000 0.000 0.263 311 L C -1.659 175.262 176.870 0.084 0.000 0.935 311 L CA -0.673 54.212 54.840 0.076 0.000 0.891 311 L CB 1.782 43.892 42.059 0.084 0.000 1.318 311 L HN -0.174 nan 8.230 nan 0.000 0.409 312 R N 4.461 125.033 120.500 0.119 0.000 2.343 312 R HA 0.775 5.115 4.340 -0.000 0.000 0.320 312 R C -1.305 175.089 176.300 0.157 0.000 0.956 312 R CA -0.892 55.319 56.100 0.186 0.000 0.836 312 R CB 2.038 32.509 30.300 0.285 0.000 1.151 312 R HN 0.415 nan 8.270 nan 0.000 0.450 313 V N 4.062 124.016 119.914 0.067 0.000 2.417 313 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 313 V C -0.903 174.999 176.094 -0.319 0.000 1.024 313 V CA -0.929 61.348 62.300 -0.038 0.000 0.861 313 V CB 1.224 33.051 31.823 0.006 0.000 0.985 313 V HN 0.584 nan 8.190 nan 0.000 0.436 314 Y N 7.275 127.244 120.300 -0.552 0.000 2.342 314 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 314 Y C -0.831 174.837 175.900 -0.386 0.000 1.067 314 Y CA -1.682 55.865 58.100 -0.922 0.000 1.128 314 Y CB 1.536 39.566 38.460 -0.716 0.000 1.200 314 Y HN 0.577 nan 8.280 nan 0.000 0.464 315 L N 5.286 126.037 121.223 -0.787 0.000 2.445 315 L HA 0.775 5.115 4.340 -0.000 0.000 0.262 315 L C -1.207 175.284 176.870 -0.632 0.000 0.974 315 L CA -1.285 53.166 54.840 -0.648 0.000 0.822 315 L CB 2.124 44.071 42.059 -0.188 0.000 1.339 315 L HN 0.728 nan 8.230 nan 0.000 0.409 316 R N 0.552 120.735 120.500 -0.530 0.000 2.836 316 R HA 0.593 4.933 4.340 -0.000 0.000 0.269 316 R C -1.116 175.065 176.300 -0.198 0.000 1.010 316 R CA -0.934 54.993 56.100 -0.288 0.000 0.930 316 R CB 1.776 31.931 30.300 -0.242 0.000 1.218 316 R HN 0.750 nan 8.270 nan 0.000 0.473 317 K N 0.532 120.870 120.400 -0.103 0.000 2.412 317 K HA 0.239 4.559 4.320 -0.000 0.000 0.281 317 K C -0.285 176.252 176.600 -0.104 0.000 1.027 317 K CA 0.349 56.579 56.287 -0.094 0.000 0.989 317 K CB 0.709 33.193 32.500 -0.028 0.000 0.935 317 K HN 0.739 nan 8.250 nan 0.000 0.475 318 G N 2.588 111.307 108.800 -0.134 0.000 3.175 318 G HA2 0.187 4.147 3.960 -0.000 0.000 0.255 318 G HA3 0.187 4.147 3.960 -0.000 0.000 0.255 318 G C -0.305 174.544 174.900 -0.084 0.000 1.352 318 G CA -0.645 44.386 45.100 -0.115 0.000 1.037 318 G HN 0.618 nan 8.290 nan 0.000 0.556 319 K N -0.596 119.762 120.400 -0.071 0.000 2.476 319 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 319 K C 1.169 177.745 176.600 -0.040 0.000 0.677 319 K CA 2.469 58.727 56.287 -0.049 0.000 0.906 319 K CB -0.945 31.524 32.500 -0.051 0.000 0.389 319 K HN 0.931 nan 8.250 nan 0.000 0.993 320 G N -2.812 105.962 108.800 -0.043 0.000 3.113 320 G HA2 0.487 4.447 3.960 -0.000 0.000 0.301 320 G HA3 0.487 4.447 3.960 -0.000 0.000 0.301 320 G C 0.373 175.253 174.900 -0.034 0.000 1.606 320 G CA 0.263 45.344 45.100 -0.031 0.000 1.060 320 G HN 0.865 nan 8.290 nan 0.000 0.540 321 G N 1.117 109.894 108.800 -0.038 0.000 2.176 321 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 321 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 321 G C 0.419 175.282 174.900 -0.062 0.000 0.979 321 G CA 0.574 45.654 45.100 -0.035 0.000 0.641 321 G HN 0.768 nan 8.290 nan 0.000 0.530 322 K N -0.130 120.209 120.400 -0.101 0.000 2.156 322 K HA 0.754 5.074 4.320 -0.000 0.000 0.250 322 K C -0.028 176.393 176.600 -0.298 0.000 0.955 322 K CA -0.878 55.301 56.287 -0.180 0.000 0.855 322 K CB 1.462 33.870 32.500 -0.153 0.000 1.101 322 K HN 0.095 nan 8.250 nan 0.000 0.434 323 R N 0.803 120.947 120.500 -0.594 0.000 2.732 323 R HA 0.475 4.815 4.340 -0.000 0.000 0.278 323 R C -0.877 174.890 176.300 -0.888 0.000 0.976 323 R CA -0.776 54.886 56.100 -0.729 0.000 0.963 323 R CB 1.008 30.831 30.300 -0.794 0.000 1.150 323 R HN 0.600 nan 8.270 nan 0.000 0.478 324 I N 0.399 120.659 120.570 -0.517 0.000 2.439 324 I HA 0.705 4.875 4.170 -0.000 0.000 0.285 324 I C -1.207 174.763 176.117 -0.245 0.000 1.021 324 I CA -0.529 60.572 61.300 -0.333 0.000 1.091 324 I CB 1.713 39.587 38.000 -0.211 0.000 1.242 324 I HN 0.665 nan 8.210 nan 0.000 0.439 325 A N 7.113 129.889 122.820 -0.073 0.000 2.324 325 A HA 0.923 5.243 4.320 -0.000 0.000 0.330 325 A C -0.389 177.173 177.584 -0.037 0.000 1.165 325 A CA -0.721 51.290 52.037 -0.042 0.000 0.813 325 A CB 0.869 19.961 19.000 0.154 0.000 1.197 325 A HN 0.855 nan 8.150 nan 0.000 0.484 326 R N 1.685 122.151 120.500 -0.057 0.000 2.771 326 R HA 0.629 4.969 4.340 -0.000 0.000 0.274 326 R C -1.702 174.633 176.300 0.059 0.000 0.987 326 R CA -0.703 55.413 56.100 0.026 0.000 0.908 326 R CB 1.012 31.354 30.300 0.070 0.000 1.213 326 R HN 0.561 nan 8.270 nan 0.000 0.468 327 L N 3.094 124.360 121.223 0.070 0.000 2.421 327 L HA 0.357 4.697 4.340 -0.000 0.000 0.263 327 L C 0.106 177.043 176.870 0.112 0.000 1.122 327 L CA -0.189 54.701 54.840 0.083 0.000 0.804 327 L CB 1.209 43.311 42.059 0.071 0.000 1.150 327 L HN 0.599 nan 8.230 nan 0.000 0.457 328 I N 3.159 123.807 120.570 0.130 0.000 2.802 328 I HA 0.308 4.478 4.170 -0.000 0.000 0.307 328 I C -0.491 175.691 176.117 0.109 0.000 1.232 328 I CA -0.062 61.324 61.300 0.142 0.000 1.060 328 I CB -1.232 36.898 38.000 0.216 0.000 1.866 328 I HN 0.698 nan 8.210 nan 0.000 0.568 329 D N 1.633 122.086 120.400 0.088 0.000 2.926 329 D HA 0.142 4.782 4.640 -0.000 0.000 0.321 329 D C -0.614 175.726 176.300 0.067 0.000 1.325 329 D CA -0.085 53.959 54.000 0.073 0.000 0.735 329 D CB 1.200 42.046 40.800 0.076 0.000 1.291 329 D HN 0.004 nan 8.370 nan 0.000 0.445 330 A N -1.024 121.833 122.820 0.061 0.000 2.009 330 A HA 0.398 4.718 4.320 -0.000 0.000 0.197 330 A C -1.973 175.651 177.584 0.067 0.000 1.471 330 A CA 0.253 52.323 52.037 0.056 0.000 0.973 330 A CB -0.754 18.273 19.000 0.045 0.000 1.020 330 A HN 0.535 nan 8.150 nan 0.000 0.476 331 P HA 0.186 nan 4.420 nan 0.000 0.266 331 P C -0.703 176.705 177.300 0.180 0.000 1.215 331 P CA 1.184 64.345 63.100 0.102 0.000 0.763 331 P CB -0.157 31.589 31.700 0.076 0.000 0.806 332 H N 1.681 120.765 119.070 0.023 0.000 3.905 332 H HA -0.114 4.442 4.556 -0.000 0.000 0.316 332 H C -0.460 174.881 175.328 0.022 0.000 0.831 332 H CA 0.562 56.622 56.048 0.021 0.000 0.929 332 H CB -1.345 28.431 29.762 0.024 0.000 1.374 332 H HN 0.412 nan 8.280 nan 0.000 0.337 333 L N 1.416 122.599 121.223 -0.066 0.000 0.584 333 L HA -0.114 4.226 4.340 -0.000 0.000 0.356 333 L C -1.499 175.371 176.870 -0.001 0.000 1.004 333 L CA 0.255 55.072 54.840 -0.037 0.000 1.223 333 L CB -1.031 41.034 42.059 0.010 0.000 0.016 333 L HN 0.622 nan 8.230 nan 0.000 0.091 334 P HA 0.039 nan 4.420 nan 0.000 0.288 334 P C -0.524 176.789 177.300 0.022 0.000 1.320 334 P CA 0.307 63.410 63.100 0.007 0.000 0.862 334 P CB 0.400 32.101 31.700 0.003 0.000 1.369 335 E N -1.442 118.772 120.200 0.023 0.000 2.829 335 E HA 0.472 4.822 4.350 -0.000 0.000 0.369 335 E C -0.762 175.856 176.600 0.029 0.000 1.097 335 E CA -0.320 56.098 56.400 0.031 0.000 0.822 335 E CB -0.267 29.451 29.700 0.031 0.000 1.502 335 E HN 0.693 nan 8.360 nan 0.000 0.387 336 G N 1.135 109.953 108.800 0.030 0.000 2.782 336 G HA2 0.475 4.435 3.960 -0.000 0.000 0.304 336 G HA3 0.475 4.435 3.960 -0.000 0.000 0.304 336 G C -1.079 173.838 174.900 0.029 0.000 1.315 336 G CA -0.631 44.485 45.100 0.027 0.000 0.791 336 G HN 0.161 nan 8.290 nan 0.000 0.519 337 E N -1.013 119.200 120.200 0.022 0.000 2.249 337 E HA 0.647 4.997 4.350 -0.000 0.000 0.263 337 E C -0.668 175.944 176.600 0.019 0.000 0.950 337 E CA -0.933 55.477 56.400 0.017 0.000 0.827 337 E CB 2.394 32.097 29.700 0.004 0.000 1.220 337 E HN 0.676 nan 8.360 nan 0.000 0.411 338 A N 1.330 124.166 122.820 0.027 0.000 2.374 338 A HA 0.561 4.881 4.320 -0.000 0.000 0.305 338 A C -0.962 176.658 177.584 0.060 0.000 1.053 338 A CA -0.588 51.485 52.037 0.061 0.000 0.726 338 A CB 1.175 20.234 19.000 0.098 0.000 1.229 338 A HN 0.298 nan 8.150 nan 0.000 0.431 339 V N 2.543 122.481 119.914 0.040 0.000 2.630 339 V HA 0.852 4.972 4.120 -0.000 0.000 0.305 339 V C -0.345 175.792 176.094 0.072 0.000 1.046 339 V CA -0.238 62.030 62.300 -0.053 0.000 0.934 339 V CB 1.075 32.855 31.823 -0.072 0.000 1.003 339 V HN 1.091 nan 8.190 nan 0.000 0.451 340 F N 0.685 120.616 119.950 -0.032 0.000 3.052 340 F HA 0.887 5.414 4.527 -0.000 0.000 0.323 340 F C -0.515 175.270 175.800 -0.024 0.000 1.178 340 F CA -0.813 57.171 58.000 -0.026 0.000 0.892 340 F CB 1.356 40.339 39.000 -0.028 0.000 1.416 340 F HN 0.508 nan 8.300 nan 0.000 0.488 341 S N 0.676 116.569 115.700 0.321 0.000 2.661 341 S HA 0.811 5.281 4.470 -0.000 0.000 0.285 341 S C -1.512 173.236 174.600 0.246 0.000 1.138 341 S CA -0.919 57.379 58.200 0.163 0.000 0.855 341 S CB 1.952 65.187 63.200 0.059 0.000 1.136 341 S HN 0.761 nan 8.310 nan 0.000 0.484 342 I N 2.627 123.281 120.570 0.140 0.000 2.321 342 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 342 I C 0.449 176.601 176.117 0.059 0.000 0.998 342 I CA -0.151 61.217 61.300 0.113 0.000 1.227 342 I CB 0.459 38.513 38.000 0.090 0.000 1.368 342 I HN 1.101 nan 8.210 nan 0.000 0.466 343 T N 2.360 116.941 114.554 0.045 0.000 2.626 343 T HA 0.454 4.804 4.350 -0.000 0.000 0.299 343 T C -0.398 174.308 174.700 0.010 0.000 1.181 343 T CA -0.906 61.207 62.100 0.022 0.000 1.053 343 T CB 1.182 70.064 68.868 0.023 0.000 1.566 343 T HN 0.315 nan 8.240 nan 0.000 0.486 344 E N 0.881 121.082 120.200 0.002 0.000 2.409 344 E HA 0.460 4.810 4.350 -0.000 0.000 0.257 344 E C 0.114 176.714 176.600 -0.000 0.000 1.150 344 E CA -0.310 56.086 56.400 -0.006 0.000 0.942 344 E CB 0.162 29.857 29.700 -0.008 0.000 0.979 344 E HN 0.797 nan 8.360 nan 0.000 0.447 345 K N -0.229 120.170 120.400 -0.002 0.000 3.553 345 K HA -0.258 4.062 4.320 -0.000 0.000 0.303 345 K C 1.003 177.604 176.600 0.002 0.000 1.327 345 K CA 0.441 56.728 56.287 -0.000 0.000 0.983 345 K CB -1.973 30.526 32.500 -0.001 0.000 1.275 345 K HN 0.868 nan 8.250 nan 0.000 0.453 346 G N 0.841 109.645 108.800 0.008 0.000 3.377 346 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.304 346 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.304 346 G C 0.136 175.048 174.900 0.020 0.000 1.366 346 G CA 0.429 45.539 45.100 0.017 0.000 1.020 346 G HN 0.212 nan 8.290 nan 0.000 0.621 347 I N 1.783 122.341 120.570 -0.020 0.000 2.437 347 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 347 I C 0.287 176.385 176.117 -0.031 0.000 0.984 347 I CA -0.380 60.892 61.300 -0.046 0.000 1.214 347 I CB 1.756 39.600 38.000 -0.260 0.000 1.365 347 I HN 0.632 nan 8.210 nan 0.000 0.469 348 E N 3.763 123.986 120.200 0.039 0.000 2.445 348 E HA 0.427 4.777 4.350 -0.000 0.000 0.273 348 E C -1.664 174.980 176.600 0.074 0.000 0.961 348 E CA -0.489 55.933 56.400 0.036 0.000 0.807 348 E CB 1.775 31.500 29.700 0.042 0.000 1.362 348 E HN 0.614 nan 8.360 nan 0.000 0.453 349 D N 0.000 120.427 120.400 0.045 0.000 6.856 349 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 349 D CA 0.000 54.030 54.000 0.051 0.000 0.868 349 D CB 0.000 40.851 40.800 0.085 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683