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 2wvw_1_A DATA FIRST_RESID 9 DATA SEQUENCE SAAGYKAGVK DYKLTYYTPD YTPKDTDLLA AFRFSPQPGV PADEAGAAIA DATA SEQUENCE AESSTGTWTT VWTDLLTDMD RYKGKCYHIE PVQGEENSYF AFIAYPLDLF DATA SEQUENCE EEGSVTNILT SIVGNVFGFK AIRSLRLEDI RFPVALVKTF QGPPHGIQVE DATA SEQUENCE RDLLNKYGRP MLGCTIKPKL GLSAKNYGRA VYECLRGGLD FTKDDENINS DATA SEQUENCE QPFQRWRDRF LFVADAIHKS QAETGEIKGH YLNVTAPTCE EMMKRAEFAK DATA SEQUENCE ELGMPIIMHD FLTAGFTANT TLAKWCRDNG VLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKCL RLSGGDHLHS GTVVGKLEGD KASTLGFVDL MREDHIEADR DATA SEQUENCE SRGVFFTQDW ASMPGVLPVA SGGIHVWHMP ALVEIFGDDS VLQFGGGTLG DATA SEQUENCE HPWGNAPGAT ANRVALEACV QARNEGRDLY REGGDILREA GKWSPELAAA DATA SEQUENCE LDLWKEIKFE FETMDKL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.611 174.600 0.018 0.000 1.055 9 S CA 0.000 58.208 58.200 0.013 0.000 1.107 9 S CB 0.000 63.209 63.200 0.016 0.000 0.593 10 A N 0.444 123.280 122.820 0.027 0.000 2.515 10 A HA 0.610 4.940 4.320 0.016 0.000 0.263 10 A C 0.976 178.587 177.584 0.044 0.000 1.096 10 A CA 0.160 52.220 52.037 0.039 0.000 0.769 10 A CB -0.732 18.299 19.000 0.052 0.000 1.040 10 A HN 1.865 nan 8.150 nan 0.000 0.505 11 A N 3.134 125.981 122.820 0.045 0.000 2.476 11 A HA 0.530 4.860 4.320 0.016 0.000 0.263 11 A C 1.185 178.799 177.584 0.050 0.000 1.342 11 A CA 0.577 52.636 52.037 0.037 0.000 0.926 11 A CB -1.205 17.809 19.000 0.024 0.000 1.019 11 A HN 2.746 nan 8.150 nan 0.000 0.515 12 G N -1.147 107.697 108.800 0.074 0.000 2.879 12 G HA2 -0.102 3.868 3.960 0.016 0.000 0.686 12 G HA3 -0.102 3.868 3.960 0.016 0.000 0.686 12 G C -0.621 174.374 174.900 0.158 0.000 1.115 12 G CA -0.255 44.900 45.100 0.093 0.000 0.770 12 G HN 1.207 nan 8.290 nan 0.000 0.601 13 Y N 2.991 123.314 120.300 0.037 0.000 2.425 13 Y HA 0.597 5.156 4.550 0.016 0.000 0.347 13 Y C 0.580 176.495 175.900 0.025 0.000 0.976 13 Y CA -1.357 56.774 58.100 0.052 0.000 1.190 13 Y CB 0.755 39.273 38.460 0.097 0.000 1.136 13 Y HN 0.623 nan 8.280 nan 0.000 0.517 14 K N 5.309 125.579 120.400 -0.218 0.000 2.367 14 K HA 0.800 5.129 4.320 0.016 0.000 0.263 14 K C -0.504 175.784 176.600 -0.520 0.000 1.000 14 K CA -0.678 55.388 56.287 -0.370 0.000 0.891 14 K CB 1.266 33.672 32.500 -0.157 0.000 1.117 14 K HN 0.587 nan 8.250 nan 0.000 0.443 15 A N 2.781 125.125 122.820 -0.793 0.000 2.406 15 A HA 0.670 4.999 4.320 0.016 0.000 0.243 15 A C 0.710 178.159 177.584 -0.226 0.000 1.082 15 A CA 0.656 52.394 52.037 -0.498 0.000 0.786 15 A CB -0.308 18.461 19.000 -0.385 0.000 1.029 15 A HN 1.207 nan 8.150 nan 0.000 0.495 16 G N -1.354 107.355 108.800 -0.151 0.000 2.357 16 G HA2 0.331 4.300 3.960 0.016 0.000 0.643 16 G HA3 0.331 4.300 3.960 0.016 0.000 0.643 16 G C -0.943 173.881 174.900 -0.127 0.000 1.358 16 G CA -0.455 44.574 45.100 -0.119 0.000 0.986 16 G HN 1.436 nan 8.290 nan 0.000 0.620 17 V N 1.568 121.428 119.914 -0.091 0.000 2.488 17 V HA 0.441 4.570 4.120 0.016 0.000 0.277 17 V C 0.704 176.753 176.094 -0.074 0.000 1.046 17 V CA 0.110 62.358 62.300 -0.086 0.000 0.986 17 V CB 1.006 32.839 31.823 0.015 0.000 0.989 17 V HN 0.686 nan 8.190 nan 0.000 0.475 18 K N 2.470 122.806 120.400 -0.106 0.000 2.238 18 K HA 0.449 4.778 4.320 0.016 0.000 0.239 18 K C -0.951 175.575 176.600 -0.122 0.000 0.987 18 K CA -1.086 55.152 56.287 -0.082 0.000 0.857 18 K CB 1.362 33.827 32.500 -0.058 0.000 1.154 18 K HN 0.524 nan 8.250 nan 0.000 0.439 19 D N 1.047 121.413 120.400 -0.056 0.000 2.455 19 D HA -0.028 4.622 4.640 0.016 0.000 0.241 19 D C 0.833 177.148 176.300 0.025 0.000 1.138 19 D CA 0.503 54.490 54.000 -0.022 0.000 0.877 19 D CB 0.360 41.181 40.800 0.035 0.000 1.187 19 D HN 0.417 nan 8.370 nan 0.000 0.451 20 Y N 1.438 121.791 120.300 0.089 0.000 2.224 20 Y HA -0.221 4.338 4.550 0.016 0.000 0.289 20 Y C 2.299 178.311 175.900 0.186 0.000 1.146 20 Y CA 1.307 59.497 58.100 0.149 0.000 1.182 20 Y CB -0.271 38.209 38.460 0.034 0.000 0.983 20 Y HN 0.459 nan 8.280 nan 0.000 0.524 21 K N 0.285 120.844 120.400 0.265 0.000 2.442 21 K HA -0.076 4.253 4.320 0.016 0.000 0.198 21 K C 1.479 178.198 176.600 0.199 0.000 1.042 21 K CA 1.231 57.653 56.287 0.224 0.000 0.958 21 K CB -0.528 32.040 32.500 0.114 0.000 0.766 21 K HN 0.327 nan 8.250 nan 0.000 0.474 22 L N 1.059 122.364 121.223 0.137 0.000 2.141 22 L HA -0.085 4.264 4.340 0.016 0.000 0.209 22 L C 1.597 178.481 176.870 0.023 0.000 1.094 22 L CA 1.332 56.216 54.840 0.074 0.000 0.763 22 L CB -0.376 41.708 42.059 0.041 0.000 0.908 22 L HN 0.356 nan 8.230 nan 0.000 0.437 23 T N -2.951 111.607 114.554 0.006 0.000 3.018 23 T HA 0.029 4.388 4.350 0.016 0.000 0.246 23 T C 1.078 175.568 174.700 -0.351 0.000 1.026 23 T CA 0.420 62.377 62.100 -0.238 0.000 1.081 23 T CB 0.101 68.702 68.868 -0.444 0.000 0.970 23 T HN 0.138 nan 8.240 nan 0.000 0.475 24 Y N -0.522 119.818 120.300 0.067 0.000 2.445 24 Y HA 0.412 4.971 4.550 0.016 0.000 0.247 24 Y C 0.034 175.981 175.900 0.078 0.000 1.129 24 Y CA -1.282 56.837 58.100 0.032 0.000 1.251 24 Y CB 0.491 38.958 38.460 0.011 0.000 1.176 24 Y HN 0.157 nan 8.280 nan 0.000 0.522 25 Y N 2.300 122.654 120.300 0.091 0.000 2.404 25 Y HA 0.404 4.964 4.550 0.016 0.000 0.344 25 Y C 0.075 176.010 175.900 0.059 0.000 0.970 25 Y CA -1.375 56.763 58.100 0.063 0.000 1.180 25 Y CB 0.644 39.135 38.460 0.051 0.000 1.138 25 Y HN 0.043 nan 8.280 nan 0.000 0.510 26 T N 5.632 120.016 114.554 -0.284 0.000 3.504 26 T HA 0.257 4.616 4.350 0.016 0.000 0.286 26 T C -2.282 172.314 174.700 -0.174 0.000 1.530 26 T CA -1.647 60.333 62.100 -0.201 0.000 1.652 26 T CB 0.899 69.732 68.868 -0.059 0.000 0.895 26 T HN 0.464 nan 8.240 nan 0.000 0.674 27 P HA 0.032 nan 4.420 nan 0.000 0.228 27 P C 0.199 177.510 177.300 0.018 0.000 1.151 27 P CA 0.776 63.758 63.100 -0.198 0.000 0.770 27 P CB 0.196 31.719 31.700 -0.294 0.000 0.786 28 D N -2.106 118.298 120.400 0.006 0.000 2.340 28 D HA 0.030 4.679 4.640 0.016 0.000 0.217 28 D C 0.131 176.469 176.300 0.064 0.000 1.081 28 D CA -0.225 53.795 54.000 0.033 0.000 0.842 28 D CB -0.627 40.178 40.800 0.008 0.000 0.934 28 D HN 0.144 nan 8.370 nan 0.000 0.511 29 Y N 1.252 121.544 120.300 -0.013 0.000 2.377 29 Y HA 0.258 4.818 4.550 0.016 0.000 0.330 29 Y C -0.057 175.783 175.900 -0.101 0.000 1.108 29 Y CA -0.140 57.932 58.100 -0.046 0.000 1.308 29 Y CB 0.717 39.161 38.460 -0.025 0.000 1.216 29 Y HN -0.285 nan 8.280 nan 0.000 0.518 30 T N 9.407 123.468 114.554 -0.822 0.000 2.756 30 T HA 0.318 4.677 4.350 0.016 0.000 0.290 30 T C -2.611 171.428 174.700 -1.103 0.000 0.985 30 T CA -1.421 60.238 62.100 -0.734 0.000 0.955 30 T CB 0.940 69.562 68.868 -0.409 0.000 0.930 30 T HN 0.458 nan 8.240 nan 0.000 0.451 31 P HA 0.157 nan 4.420 nan 0.000 0.265 31 P C 0.006 177.108 177.300 -0.329 0.000 1.193 31 P CA -0.243 62.533 63.100 -0.539 0.000 0.765 31 P CB 0.594 32.035 31.700 -0.431 0.000 0.823 32 K N 1.872 122.172 120.400 -0.167 0.000 2.107 32 K HA 0.123 4.452 4.320 0.016 0.000 0.251 32 K C 0.684 177.245 176.600 -0.064 0.000 1.012 32 K CA -0.460 55.769 56.287 -0.096 0.000 0.920 32 K CB 0.426 32.912 32.500 -0.024 0.000 1.033 32 K HN 0.362 nan 8.250 nan 0.000 0.478 33 D N 0.595 120.964 120.400 -0.051 0.000 2.348 33 D HA -0.084 4.565 4.640 0.016 0.000 0.216 33 D C 1.389 177.677 176.300 -0.020 0.000 0.970 33 D CA 1.161 55.137 54.000 -0.039 0.000 0.889 33 D CB 0.092 40.874 40.800 -0.030 0.000 0.912 33 D HN 0.641 nan 8.370 nan 0.000 0.524 34 T N -2.490 112.064 114.554 0.001 0.000 3.081 34 T HA 0.028 4.388 4.350 0.016 0.000 0.250 34 T C 0.573 175.307 174.700 0.057 0.000 1.100 34 T CA -0.436 61.682 62.100 0.030 0.000 1.038 34 T CB 0.364 69.256 68.868 0.041 0.000 0.962 34 T HN -0.234 nan 8.240 nan 0.000 0.516 35 D N 2.158 122.587 120.400 0.048 0.000 2.382 35 D HA 0.207 4.856 4.640 0.016 0.000 0.245 35 D C -0.170 176.152 176.300 0.036 0.000 1.120 35 D CA -0.496 53.559 54.000 0.092 0.000 0.890 35 D CB 0.813 41.670 40.800 0.095 0.000 1.201 35 D HN 0.123 nan 8.370 nan 0.000 0.433 36 L N 3.612 124.894 121.223 0.097 0.000 2.290 36 L HA 0.333 4.683 4.340 0.016 0.000 0.284 36 L C -0.970 175.908 176.870 0.014 0.000 1.078 36 L CA -0.222 54.572 54.840 -0.077 0.000 0.815 36 L CB -0.006 41.929 42.059 -0.207 0.000 1.162 36 L HN 0.285 nan 8.230 nan 0.000 0.435 37 L N 5.101 126.180 121.223 -0.241 0.000 2.325 37 L HA 0.794 5.144 4.340 0.016 0.000 0.278 37 L C -0.028 176.670 176.870 -0.287 0.000 1.023 37 L CA -0.624 54.081 54.840 -0.224 0.000 0.811 37 L CB 1.619 43.300 42.059 -0.630 0.000 1.249 37 L HN 0.761 nan 8.230 nan 0.000 0.431 38 A N 1.989 124.871 122.820 0.102 0.000 2.393 38 A HA 0.874 5.203 4.320 0.016 0.000 0.306 38 A C -0.792 176.884 177.584 0.153 0.000 1.050 38 A CA -0.540 51.525 52.037 0.047 0.000 0.724 38 A CB 1.767 20.768 19.000 0.002 0.000 1.248 38 A HN 0.748 nan 8.150 nan 0.000 0.424 39 A N 1.814 124.584 122.820 -0.083 0.000 2.273 39 A HA 0.752 5.081 4.320 0.016 0.000 0.315 39 A C -1.065 176.212 177.584 -0.510 0.000 1.256 39 A CA -0.274 51.478 52.037 -0.476 0.000 0.851 39 A CB -0.082 18.353 19.000 -0.941 0.000 1.172 39 A HN 0.632 nan 8.150 nan 0.000 0.508 40 F N 1.336 121.156 119.950 -0.216 0.000 2.450 40 F HA 0.579 5.115 4.527 0.016 0.000 0.332 40 F C 0.835 176.697 175.800 0.104 0.000 1.093 40 F CA -0.451 57.514 58.000 -0.060 0.000 1.003 40 F CB 1.718 40.682 39.000 -0.059 0.000 1.151 40 F HN 0.535 nan 8.300 nan 0.000 0.474 41 R N 4.082 124.767 120.500 0.308 0.000 2.295 41 R HA 0.518 4.867 4.340 0.016 0.000 0.324 41 R C -1.758 174.644 176.300 0.170 0.000 0.968 41 R CA -0.402 55.793 56.100 0.158 0.000 0.837 41 R CB 0.843 31.212 30.300 0.114 0.000 1.133 41 R HN 0.681 nan 8.270 nan 0.000 0.450 42 F N -0.116 119.812 119.950 -0.037 0.000 2.613 42 F HA 0.600 5.137 4.527 0.016 0.000 0.314 42 F C -1.323 174.494 175.800 0.028 0.000 1.075 42 F CA -0.954 57.028 58.000 -0.030 0.000 0.945 42 F CB 1.925 40.869 39.000 -0.094 0.000 1.310 42 F HN 0.138 nan 8.300 nan 0.000 0.467 43 S N 3.390 119.187 115.700 0.162 0.000 2.596 43 S HA 0.534 5.013 4.470 0.016 0.000 0.318 43 S C -2.850 171.890 174.600 0.233 0.000 1.097 43 S CA -1.242 57.029 58.200 0.117 0.000 1.080 43 S CB 1.600 64.831 63.200 0.052 0.000 0.991 43 S HN 0.506 nan 8.310 nan 0.000 0.471 44 P HA 0.131 nan 4.420 nan 0.000 0.274 44 P C -0.641 176.727 177.300 0.114 0.000 1.231 44 P CA -0.577 62.640 63.100 0.195 0.000 0.790 44 P CB 0.522 32.325 31.700 0.172 0.000 0.951 45 Q N 1.949 121.799 119.800 0.084 0.000 2.395 45 Q HA 0.122 4.472 4.340 0.016 0.000 0.271 45 Q C -1.794 174.236 176.000 0.050 0.000 1.026 45 Q CA -1.200 54.637 55.803 0.058 0.000 0.900 45 Q CB -0.658 28.108 28.738 0.046 0.000 1.266 45 Q HN 0.381 nan 8.270 nan 0.000 0.430 46 P HA -0.100 nan 4.420 nan 0.000 0.260 46 P C 0.578 177.895 177.300 0.027 0.000 1.172 46 P CA 1.176 64.295 63.100 0.032 0.000 0.760 46 P CB 0.189 31.903 31.700 0.023 0.000 0.773 47 G N 1.764 110.579 108.800 0.026 0.000 2.213 47 G HA2 -0.197 3.772 3.960 0.016 0.000 0.236 47 G HA3 -0.197 3.772 3.960 0.016 0.000 0.236 47 G C -0.121 174.791 174.900 0.020 0.000 0.991 47 G CA -0.152 44.960 45.100 0.020 0.000 0.629 47 G HN 0.536 nan 8.290 nan 0.000 0.517 48 V N 3.952 123.881 119.914 0.025 0.000 2.348 48 V HA 0.472 4.602 4.120 0.016 0.000 0.270 48 V C -1.275 174.815 176.094 -0.005 0.000 1.037 48 V CA -1.440 60.871 62.300 0.019 0.000 0.872 48 V CB 1.334 33.178 31.823 0.035 0.000 1.002 48 V HN 0.268 nan 8.190 nan 0.000 0.464 49 P HA 0.143 nan 4.420 nan 0.000 0.269 49 P C 0.679 177.894 177.300 -0.142 0.000 1.209 49 P CA -0.115 62.936 63.100 -0.080 0.000 0.776 49 P CB 1.263 32.918 31.700 -0.075 0.000 0.876 50 A N 3.271 125.936 122.820 -0.258 0.000 1.940 50 A HA -0.220 4.110 4.320 0.016 0.000 0.219 50 A C 1.680 179.109 177.584 -0.259 0.000 1.176 50 A CA 2.094 53.919 52.037 -0.354 0.000 0.631 50 A CB -1.172 17.244 19.000 -0.975 0.000 0.814 50 A HN 0.650 nan 8.150 nan 0.000 0.446 51 D N -0.296 119.888 120.400 -0.359 0.000 2.224 51 D HA -0.144 4.506 4.640 0.016 0.000 0.205 51 D C 1.611 177.660 176.300 -0.418 0.000 0.965 51 D CA 1.425 55.072 54.000 -0.589 0.000 0.852 51 D CB -0.530 39.708 40.800 -0.937 0.000 0.947 51 D HN 0.494 nan 8.370 nan 0.000 0.494 52 E N 1.109 121.164 120.200 -0.242 0.000 2.107 52 E HA 0.030 4.389 4.350 0.016 0.000 0.191 52 E C 2.044 178.540 176.600 -0.174 0.000 0.982 52 E CA 1.493 57.822 56.400 -0.118 0.000 0.809 52 E CB -0.487 29.194 29.700 -0.032 0.000 0.756 52 E HN 0.231 nan 8.360 nan 0.000 0.459 53 A N 0.320 122.997 122.820 -0.239 0.000 1.902 53 A HA -0.024 4.306 4.320 0.016 0.000 0.217 53 A C 2.466 179.634 177.584 -0.695 0.000 1.181 53 A CA 1.738 53.538 52.037 -0.396 0.000 0.623 53 A CB -1.361 17.457 19.000 -0.303 0.000 0.818 53 A HN 0.412 nan 8.150 nan 0.000 0.443 54 G N -0.598 107.798 108.800 -0.672 0.000 2.422 54 G HA2 0.025 3.995 3.960 0.016 0.000 0.218 54 G HA3 0.025 3.995 3.960 0.016 0.000 0.218 54 G C 1.707 176.361 174.900 -0.409 0.000 1.146 54 G CA 1.373 46.103 45.100 -0.616 0.000 0.769 54 G HN 0.790 nan 8.290 nan 0.000 0.547 55 A N 1.076 123.731 122.820 -0.275 0.000 1.930 55 A HA 0.338 4.668 4.320 0.016 0.000 0.217 55 A C 2.782 180.117 177.584 -0.415 0.000 1.175 55 A CA 2.037 53.991 52.037 -0.138 0.000 0.627 55 A CB -0.652 18.389 19.000 0.068 0.000 0.815 55 A HN 0.716 nan 8.150 nan 0.000 0.443 56 A N 0.031 122.469 122.820 -0.636 0.000 1.933 56 A HA -0.059 4.270 4.320 0.016 0.000 0.218 56 A C 2.091 178.994 177.584 -1.134 0.000 1.175 56 A CA 1.462 52.753 52.037 -1.244 0.000 0.628 56 A CB -0.574 17.826 19.000 -1.000 0.000 0.814 56 A HN 0.496 nan 8.150 nan 0.000 0.444 57 I N -0.241 119.793 120.570 -0.892 0.000 2.179 57 I HA -0.275 3.905 4.170 0.016 0.000 0.242 57 I C 2.981 178.733 176.117 -0.608 0.000 1.088 57 I CA 1.097 61.897 61.300 -0.833 0.000 1.357 57 I CB -0.367 37.065 38.000 -0.948 0.000 1.051 57 I HN 0.346 nan 8.210 nan 0.000 0.409 58 A N 0.728 123.251 122.820 -0.495 0.000 1.902 58 A HA -0.169 4.160 4.320 0.016 0.000 0.217 58 A C 2.527 179.833 177.584 -0.463 0.000 1.181 58 A CA 1.946 53.776 52.037 -0.345 0.000 0.623 58 A CB -0.840 18.038 19.000 -0.204 0.000 0.818 58 A HN 0.441 nan 8.150 nan 0.000 0.443 59 A N -0.429 121.894 122.820 -0.827 0.000 1.855 59 A HA -0.117 4.213 4.320 0.016 0.000 0.215 59 A C 1.816 179.033 177.584 -0.611 0.000 1.191 59 A CA 1.491 52.782 52.037 -1.244 0.000 0.613 59 A CB -0.393 17.829 19.000 -1.297 0.000 0.829 59 A HN 0.457 nan 8.150 nan 0.000 0.442 60 E N 0.398 120.261 120.200 -0.561 0.000 2.502 60 E HA -0.013 4.346 4.350 0.016 0.000 0.194 60 E C 1.209 177.708 176.600 -0.169 0.000 1.062 60 E CA 0.810 57.021 56.400 -0.314 0.000 0.867 60 E CB -0.035 29.416 29.700 -0.416 0.000 0.888 60 E HN 0.706 nan 8.360 nan 0.000 0.510 61 S N -1.102 114.517 115.700 -0.136 0.000 2.578 61 S HA 0.131 4.611 4.470 0.016 0.000 0.231 61 S C 1.408 176.102 174.600 0.156 0.000 0.994 61 S CA 0.196 58.424 58.200 0.047 0.000 0.956 61 S CB 0.357 63.643 63.200 0.144 0.000 0.870 61 S HN 0.138 nan 8.310 nan 0.000 0.494 62 S N 1.579 117.322 115.700 0.071 0.000 3.889 62 S HA 0.175 4.655 4.470 0.016 0.000 0.185 62 S C 1.376 176.001 174.600 0.042 0.000 0.937 62 S CA 0.607 58.873 58.200 0.110 0.000 0.985 62 S CB -0.244 63.058 63.200 0.170 0.000 1.299 62 S HN 0.518 nan 8.310 nan 0.000 0.673 63 T N -1.085 113.499 114.554 0.050 0.000 2.986 63 T HA 0.480 4.840 4.350 0.016 0.000 0.264 63 T C 0.781 175.529 174.700 0.080 0.000 0.964 63 T CA 0.357 62.504 62.100 0.078 0.000 0.895 63 T CB 0.179 69.147 68.868 0.166 0.000 1.163 63 T HN 0.700 nan 8.240 nan 0.000 0.517 64 G N 0.253 109.063 108.800 0.017 0.000 2.461 64 G HA2 0.580 4.549 3.960 0.016 0.000 0.329 64 G HA3 0.580 4.549 3.960 0.016 0.000 0.329 64 G C -0.901 174.059 174.900 0.100 0.000 1.170 64 G CA -0.283 44.859 45.100 0.070 0.000 0.935 64 G HN 0.277 nan 8.290 nan 0.000 0.492 65 T N -1.088 113.562 114.554 0.160 0.000 2.626 65 T HA 0.420 4.780 4.350 0.016 0.000 0.279 65 T C 0.538 175.378 174.700 0.232 0.000 0.983 65 T CA -0.422 61.818 62.100 0.233 0.000 1.059 65 T CB 0.783 69.740 68.868 0.148 0.000 1.396 65 T HN 0.684 nan 8.240 nan 0.000 0.519 66 W N 0.682 122.070 121.300 0.146 0.000 2.678 66 W HA 0.306 4.975 4.660 0.015 0.000 0.256 66 W C 0.306 176.790 176.519 -0.058 0.000 1.280 66 W CA 0.430 57.808 57.345 0.055 0.000 1.345 66 W CB -1.044 28.467 29.460 0.086 0.000 1.118 66 W HN 0.527 nan 8.180 nan 0.000 0.629 67 T N 0.902 114.986 114.554 -0.782 0.000 2.883 67 T HA 0.338 4.698 4.350 0.016 0.000 0.296 67 T C -0.506 173.960 174.700 -0.390 0.000 1.117 67 T CA -0.324 61.341 62.100 -0.725 0.000 1.006 67 T CB 1.884 69.958 68.868 -1.324 0.000 1.191 67 T HN -0.230 nan 8.240 nan 0.000 0.508 68 T N 2.586 117.010 114.554 -0.216 0.000 2.834 68 T HA 0.471 4.830 4.350 0.016 0.000 0.298 68 T C 0.138 174.882 174.700 0.072 0.000 0.966 68 T CA -0.369 61.707 62.100 -0.040 0.000 1.141 68 T CB 0.117 68.996 68.868 0.018 0.000 0.905 68 T HN 0.641 nan 8.240 nan 0.000 0.535 69 V N 2.764 122.701 119.914 0.037 0.000 2.715 69 V HA 0.524 4.653 4.120 0.016 0.000 0.310 69 V C 1.045 177.029 176.094 -0.183 0.000 1.054 69 V CA -1.174 61.095 62.300 -0.051 0.000 0.928 69 V CB 1.507 33.211 31.823 -0.198 0.000 1.007 69 V HN 1.030 nan 8.190 nan 0.000 0.437 70 W N 2.143 123.101 121.300 -0.569 0.000 2.519 70 W HA -0.053 4.616 4.660 0.016 0.000 0.266 70 W C 1.376 177.694 176.519 -0.335 0.000 1.253 70 W CA 1.275 58.138 57.345 -0.803 0.000 1.274 70 W CB -1.699 27.003 29.460 -1.263 0.000 1.114 70 W HN 0.756 nan 8.180 nan 0.000 0.596 71 T N -0.759 113.109 114.554 -1.142 0.000 2.962 71 T HA -0.211 4.148 4.350 0.016 0.000 0.270 71 T C 1.080 175.516 174.700 -0.441 0.000 1.088 71 T CA 1.599 63.071 62.100 -1.047 0.000 1.127 71 T CB -0.620 67.639 68.868 -1.015 0.000 0.883 71 T HN -0.109 nan 8.240 nan 0.000 0.493 72 D N 1.821 122.050 120.400 -0.284 0.000 2.172 72 D HA -0.058 4.591 4.640 0.016 0.000 0.196 72 D C 1.724 177.980 176.300 -0.072 0.000 0.999 72 D CA 0.874 54.797 54.000 -0.128 0.000 0.856 72 D CB -0.377 40.387 40.800 -0.060 0.000 0.934 72 D HN 0.417 nan 8.370 nan 0.000 0.453 73 L N -0.085 121.107 121.223 -0.052 0.000 2.554 73 L HA 0.060 4.410 4.340 0.016 0.000 0.226 73 L C 1.918 178.801 176.870 0.021 0.000 1.137 73 L CA 0.026 54.876 54.840 0.016 0.000 0.863 73 L CB -0.038 42.065 42.059 0.073 0.000 0.985 73 L HN 0.044 nan 8.230 nan 0.000 0.451 74 L N -1.220 119.988 121.223 -0.025 0.000 2.395 74 L HA 0.023 4.372 4.340 0.016 0.000 0.218 74 L C 1.253 178.119 176.870 -0.007 0.000 1.130 74 L CA 0.560 55.394 54.840 -0.010 0.000 0.826 74 L CB -0.071 41.950 42.059 -0.063 0.000 0.941 74 L HN 0.216 nan 8.230 nan 0.000 0.451 75 T N -2.173 112.377 114.554 -0.006 0.000 2.693 75 T HA 0.194 4.554 4.350 0.016 0.000 0.278 75 T C -1.429 173.316 174.700 0.075 0.000 0.994 75 T CA -0.588 61.538 62.100 0.044 0.000 1.033 75 T CB 1.882 70.763 68.868 0.022 0.000 1.342 75 T HN -0.146 nan 8.240 nan 0.000 0.538 76 D N 2.194 122.684 120.400 0.150 0.000 2.493 76 D HA 0.259 4.909 4.640 0.016 0.000 0.235 76 D C 1.271 177.631 176.300 0.100 0.000 1.117 76 D CA -0.420 53.626 54.000 0.078 0.000 0.930 76 D CB 0.281 41.088 40.800 0.013 0.000 1.010 76 D HN 0.306 nan 8.370 nan 0.000 0.514 77 M N 1.509 121.148 119.600 0.064 0.000 2.213 77 M HA -0.114 4.376 4.480 0.016 0.000 0.263 77 M C 1.062 177.352 176.300 -0.017 0.000 1.062 77 M CA 1.191 56.524 55.300 0.055 0.000 1.105 77 M CB -0.531 32.064 32.600 -0.008 0.000 1.385 77 M HN 0.347 nan 8.290 nan 0.000 0.417 78 D N -0.261 120.100 120.400 -0.066 0.000 2.178 78 D HA -0.176 4.473 4.640 0.016 0.000 0.201 78 D C 2.100 178.313 176.300 -0.145 0.000 0.980 78 D CA 1.091 55.026 54.000 -0.108 0.000 0.842 78 D CB 0.002 40.749 40.800 -0.089 0.000 0.948 78 D HN 0.287 nan 8.370 nan 0.000 0.472 79 R N -1.048 119.325 120.500 -0.212 0.000 2.148 79 R HA -0.101 4.248 4.340 0.016 0.000 0.223 79 R C 1.028 177.054 176.300 -0.457 0.000 1.088 79 R CA 1.200 57.061 56.100 -0.397 0.000 0.985 79 R CB -0.023 29.898 30.300 -0.631 0.000 0.880 79 R HN 0.261 nan 8.270 nan 0.000 0.451 80 Y N 0.524 120.798 120.300 -0.043 0.000 2.498 80 Y HA 0.185 4.745 4.550 0.016 0.000 0.259 80 Y C 0.099 175.988 175.900 -0.018 0.000 1.086 80 Y CA -0.253 57.826 58.100 -0.035 0.000 1.287 80 Y CB 0.226 38.665 38.460 -0.035 0.000 1.146 80 Y HN -0.033 nan 8.280 nan 0.000 0.523 81 K N 1.070 121.528 120.400 0.097 0.000 2.326 81 K HA 0.385 4.714 4.320 0.016 0.000 0.275 81 K C 0.601 177.231 176.600 0.050 0.000 1.018 81 K CA -0.093 56.273 56.287 0.130 0.000 0.962 81 K CB 0.742 33.256 32.500 0.023 0.000 0.953 81 K HN 0.118 nan 8.250 nan 0.000 0.475 82 G N 2.241 111.094 108.800 0.088 0.000 2.491 82 G HA2 0.144 4.113 3.960 0.016 0.000 0.242 82 G HA3 0.144 4.113 3.960 0.016 0.000 0.242 82 G C -0.944 173.905 174.900 -0.085 0.000 1.266 82 G CA -0.724 44.274 45.100 -0.170 0.000 0.844 82 G HN 0.609 nan 8.290 nan 0.000 0.571 83 K N 1.238 121.513 120.400 -0.208 0.000 2.604 83 K HA 0.250 4.580 4.320 0.016 0.000 0.247 83 K C -0.856 175.778 176.600 0.057 0.000 0.956 83 K CA -0.595 55.622 56.287 -0.117 0.000 0.896 83 K CB 1.786 34.040 32.500 -0.409 0.000 1.131 83 K HN 0.443 nan 8.250 nan 0.000 0.440 84 C N 5.028 124.385 119.300 0.095 0.000 2.595 84 C HA 0.158 4.627 4.460 0.016 0.000 0.374 84 C C 1.075 176.201 174.990 0.227 0.000 1.250 84 C CA -0.342 58.767 59.018 0.152 0.000 1.595 84 C CB -1.503 26.333 27.740 0.161 0.000 2.257 84 C HN 0.959 nan 8.230 nan 0.000 0.568 85 Y N 2.671 123.114 120.300 0.239 0.000 2.444 85 Y HA 0.458 5.018 4.550 0.016 0.000 0.249 85 Y C 0.758 176.851 175.900 0.322 0.000 1.134 85 Y CA -0.191 58.042 58.100 0.222 0.000 1.261 85 Y CB -0.414 38.232 38.460 0.309 0.000 1.143 85 Y HN 0.768 nan 8.280 nan 0.000 0.523 86 H N 0.331 119.359 119.070 -0.070 0.000 3.086 86 H HA 0.538 5.103 4.556 0.016 0.000 0.353 86 H C -1.972 173.543 175.328 0.311 0.000 1.134 86 H CA -0.846 55.268 56.048 0.109 0.000 1.248 86 H CB 1.946 31.679 29.762 -0.047 0.000 1.878 86 H HN 0.136 nan 8.280 nan 0.000 0.527 87 I N 4.109 124.533 120.570 -0.244 0.000 2.582 87 I HA 0.230 4.410 4.170 0.016 0.000 0.292 87 I C -0.877 175.103 176.117 -0.227 0.000 1.066 87 I CA -0.589 60.680 61.300 -0.051 0.000 1.053 87 I CB 2.357 40.402 38.000 0.075 0.000 1.241 87 I HN 0.579 nan 8.210 nan 0.000 0.421 88 E N 6.936 127.190 120.200 0.090 0.000 2.308 88 E HA 0.520 4.880 4.350 0.016 0.000 0.275 88 E C -2.964 173.755 176.600 0.198 0.000 0.890 88 E CA -2.150 54.354 56.400 0.174 0.000 0.754 88 E CB 2.452 32.351 29.700 0.332 0.000 1.207 88 E HN 0.117 nan 8.360 nan 0.000 0.426 89 P HA -0.015 nan 4.420 nan 0.000 0.268 89 P C 0.036 177.229 177.300 -0.178 0.000 1.205 89 P CA -0.364 62.619 63.100 -0.195 0.000 0.771 89 P CB 0.856 32.448 31.700 -0.180 0.000 0.858 90 V N 2.309 121.983 119.914 -0.398 0.000 2.446 90 V HA 0.161 4.290 4.120 0.016 0.000 0.276 90 V C 1.363 177.359 176.094 -0.164 0.000 1.030 90 V CA 0.191 62.309 62.300 -0.303 0.000 1.033 90 V CB -0.503 31.022 31.823 -0.496 0.000 0.993 90 V HN 0.732 nan 8.190 nan 0.000 0.477 91 Q N 3.660 123.438 119.800 -0.036 0.000 2.247 91 Q HA 0.411 4.760 4.340 0.016 0.000 0.288 91 Q C 1.416 177.389 176.000 -0.044 0.000 1.079 91 Q CA 0.555 56.343 55.803 -0.026 0.000 0.932 91 Q CB -0.199 28.551 28.738 0.020 0.000 1.133 91 Q HN 2.072 nan 8.270 nan 0.000 0.377 92 G N 1.334 110.099 108.800 -0.059 0.000 2.176 92 G HA2 -0.181 3.788 3.960 0.016 0.000 0.253 92 G HA3 -0.181 3.788 3.960 0.016 0.000 0.253 92 G C 0.008 174.864 174.900 -0.073 0.000 0.979 92 G CA 0.279 45.348 45.100 -0.052 0.000 0.641 92 G HN 0.823 nan 8.290 nan 0.000 0.530 93 E N 0.776 120.905 120.200 -0.117 0.000 2.224 93 E HA 0.409 4.769 4.350 0.016 0.000 0.265 93 E C -0.087 176.400 176.600 -0.189 0.000 0.878 93 E CA -0.733 55.584 56.400 -0.138 0.000 0.759 93 E CB 1.294 30.902 29.700 -0.154 0.000 1.164 93 E HN 0.628 nan 8.360 nan 0.000 0.414 94 E N 2.488 122.601 120.200 -0.145 0.000 2.344 94 E HA 0.079 4.439 4.350 0.016 0.000 0.270 94 E C -0.023 176.465 176.600 -0.186 0.000 1.021 94 E CA -0.549 55.763 56.400 -0.146 0.000 0.887 94 E CB 0.392 30.042 29.700 -0.083 0.000 0.997 94 E HN 0.495 nan 8.360 nan 0.000 0.429 95 N N 1.164 119.724 118.700 -0.233 0.000 2.740 95 N HA -0.214 4.535 4.740 0.016 0.000 0.248 95 N C -1.832 173.503 175.510 -0.293 0.000 1.062 95 N CA 1.184 54.130 53.050 -0.174 0.000 0.704 95 N CB -1.014 37.459 38.487 -0.024 0.000 0.968 95 N HN 0.481 nan 8.380 nan 0.000 0.547 96 S N 0.189 115.501 115.700 -0.646 0.000 2.557 96 S HA 0.745 5.225 4.470 0.016 0.000 0.291 96 S C -1.501 172.484 174.600 -1.026 0.000 1.116 96 S CA -0.500 57.328 58.200 -0.619 0.000 0.992 96 S CB 0.584 63.530 63.200 -0.424 0.000 1.028 96 S HN 0.262 nan 8.310 nan 0.000 0.484 97 Y N 1.954 121.769 120.300 -0.808 0.000 2.581 97 Y HA 0.631 5.190 4.550 0.016 0.000 0.345 97 Y C -0.824 174.629 175.900 -0.745 0.000 1.036 97 Y CA -1.129 56.494 58.100 -0.794 0.000 1.042 97 Y CB 0.953 38.852 38.460 -0.935 0.000 1.289 97 Y HN 0.526 nan 8.280 nan 0.000 0.471 98 F N 1.398 121.356 119.950 0.012 0.000 2.415 98 F HA 0.704 5.240 4.527 0.016 0.000 0.348 98 F C 0.241 176.127 175.800 0.144 0.000 1.119 98 F CA -1.084 56.938 58.000 0.036 0.000 1.069 98 F CB 1.190 40.240 39.000 0.082 0.000 1.124 98 F HN 0.503 nan 8.300 nan 0.000 0.472 99 A N 4.325 127.360 122.820 0.360 0.000 2.304 99 A HA 0.772 5.101 4.320 0.016 0.000 0.323 99 A C -1.396 176.188 177.584 0.000 0.000 1.195 99 A CA -0.429 51.775 52.037 0.278 0.000 0.826 99 A CB 0.199 19.342 19.000 0.237 0.000 1.184 99 A HN 0.528 nan 8.150 nan 0.000 0.496 100 F N 2.077 122.081 119.950 0.089 0.000 2.427 100 F HA 0.601 5.138 4.527 0.016 0.000 0.346 100 F C 0.100 175.765 175.800 -0.226 0.000 1.120 100 F CA -0.416 57.565 58.000 -0.031 0.000 1.033 100 F CB 1.542 40.415 39.000 -0.211 0.000 1.126 100 F HN 0.323 nan 8.300 nan 0.000 0.462 101 I N 2.896 123.625 120.570 0.264 0.000 2.498 101 I HA 0.628 4.808 4.170 0.016 0.000 0.290 101 I C -0.527 175.786 176.117 0.327 0.000 1.032 101 I CA -0.998 60.437 61.300 0.224 0.000 1.073 101 I CB 1.966 40.026 38.000 0.100 0.000 1.251 101 I HN 0.651 nan 8.210 nan 0.000 0.426 102 A N 6.054 129.040 122.820 0.276 0.000 2.292 102 A HA 0.760 5.090 4.320 0.016 0.000 0.319 102 A C -1.516 175.996 177.584 -0.119 0.000 1.206 102 A CA -0.231 51.911 52.037 0.175 0.000 0.835 102 A CB 0.386 19.523 19.000 0.228 0.000 1.164 102 A HN 0.583 nan 8.150 nan 0.000 0.505 103 Y N 2.248 122.656 120.300 0.178 0.000 2.341 103 Y HA 0.440 5.000 4.550 0.016 0.000 0.338 103 Y C -2.313 173.716 175.900 0.215 0.000 0.965 103 Y CA -2.498 55.727 58.100 0.208 0.000 1.108 103 Y CB 1.623 40.323 38.460 0.400 0.000 1.180 103 Y HN 0.493 nan 8.280 nan 0.000 0.458 104 P HA -0.054 nan 4.420 nan 0.000 0.267 104 P C 0.785 178.239 177.300 0.257 0.000 1.200 104 P CA -0.140 63.064 63.100 0.175 0.000 0.772 104 P CB 0.895 32.633 31.700 0.064 0.000 0.855 105 L N 2.835 124.197 121.223 0.233 0.000 2.129 105 L HA -0.203 4.146 4.340 0.016 0.000 0.212 105 L C 1.295 178.303 176.870 0.230 0.000 1.087 105 L CA 2.067 57.078 54.840 0.285 0.000 0.757 105 L CB -1.036 41.126 42.059 0.170 0.000 0.896 105 L HN 0.264 nan 8.230 nan 0.000 0.434 106 D N -0.770 119.706 120.400 0.127 0.000 2.310 106 D HA -0.110 4.539 4.640 0.016 0.000 0.212 106 D C 2.143 178.446 176.300 0.005 0.000 0.965 106 D CA 0.875 54.940 54.000 0.108 0.000 0.879 106 D CB -0.057 40.858 40.800 0.193 0.000 0.921 106 D HN 0.399 nan 8.370 nan 0.000 0.510 107 L N -0.686 120.411 121.223 -0.210 0.000 2.478 107 L HA 0.023 4.373 4.340 0.016 0.000 0.223 107 L C 0.046 176.504 176.870 -0.687 0.000 1.140 107 L CA 0.378 54.897 54.840 -0.535 0.000 0.842 107 L CB -0.134 41.429 42.059 -0.826 0.000 0.953 107 L HN -0.112 nan 8.230 nan 0.000 0.452 108 F N -0.413 119.573 119.950 0.060 0.000 2.495 108 F HA 0.325 4.861 4.527 0.015 0.000 0.327 108 F C 0.592 176.405 175.800 0.021 0.000 1.103 108 F CA -1.371 56.654 58.000 0.041 0.000 0.949 108 F CB 1.055 40.092 39.000 0.061 0.000 1.142 108 F HN -0.187 nan 8.300 nan 0.000 0.457 109 E N 1.860 122.158 120.200 0.164 0.000 2.344 109 E HA 0.114 4.474 4.350 0.016 0.000 0.270 109 E C -0.735 175.879 176.600 0.023 0.000 1.021 109 E CA -0.491 55.949 56.400 0.066 0.000 0.887 109 E CB 0.564 30.283 29.700 0.032 0.000 0.997 109 E HN 0.525 nan 8.360 nan 0.000 0.429 110 E N 2.412 122.589 120.200 -0.039 0.000 2.465 110 E HA 0.163 4.522 4.350 0.016 0.000 0.260 110 E C 0.825 177.209 176.600 -0.360 0.000 0.980 110 E CA 1.294 57.599 56.400 -0.159 0.000 0.927 110 E CB 0.575 30.208 29.700 -0.112 0.000 0.934 110 E HN 0.801 nan 8.360 nan 0.000 0.459 111 G N 2.540 110.817 108.800 -0.871 0.000 2.153 111 G HA2 -0.317 3.653 3.960 0.016 0.000 0.252 111 G HA3 -0.317 3.653 3.960 0.016 0.000 0.252 111 G C 0.262 174.744 174.900 -0.697 0.000 0.994 111 G CA 0.419 44.757 45.100 -1.270 0.000 0.698 111 G HN 0.518 nan 8.290 nan 0.000 0.521 112 S N -0.601 114.899 115.700 -0.332 0.000 2.667 112 S HA 0.531 5.011 4.470 0.016 0.000 0.304 112 S C 1.413 176.138 174.600 0.209 0.000 1.135 112 S CA 0.082 58.302 58.200 0.034 0.000 1.125 112 S CB 1.332 64.544 63.200 0.021 0.000 0.996 112 S HN 0.542 nan 8.310 nan 0.000 0.474 113 V N 4.707 124.760 119.914 0.231 0.000 2.427 113 V HA -0.111 4.019 4.120 0.016 0.000 0.248 113 V C 2.522 178.534 176.094 -0.137 0.000 1.051 113 V CA 2.341 64.603 62.300 -0.064 0.000 1.048 113 V CB -0.933 30.614 31.823 -0.461 0.000 0.666 113 V HN 0.831 nan 8.190 nan 0.000 0.456 114 T N 0.161 114.696 114.554 -0.032 0.000 2.665 114 T HA -0.260 4.100 4.350 0.016 0.000 0.268 114 T C 1.915 176.643 174.700 0.048 0.000 1.035 114 T CA 1.990 64.110 62.100 0.034 0.000 1.151 114 T CB -0.472 68.454 68.868 0.096 0.000 0.862 114 T HN 0.572 nan 8.240 nan 0.000 0.438 115 N N 0.714 119.459 118.700 0.075 0.000 2.142 115 N HA -0.056 4.694 4.740 0.016 0.000 0.186 115 N C 2.002 177.605 175.510 0.155 0.000 1.023 115 N CA 1.024 54.137 53.050 0.105 0.000 0.852 115 N CB -0.162 38.396 38.487 0.118 0.000 0.998 115 N HN 0.373 nan 8.380 nan 0.000 0.424 116 I N 1.358 122.024 120.570 0.160 0.000 2.163 116 I HA -0.293 3.887 4.170 0.016 0.000 0.243 116 I C 2.321 178.469 176.117 0.050 0.000 1.085 116 I CA 0.987 62.364 61.300 0.129 0.000 1.347 116 I CB -0.255 37.746 38.000 0.001 0.000 1.044 116 I HN 0.170 nan 8.210 nan 0.000 0.408 117 L N -0.111 121.113 121.223 0.002 0.000 2.093 117 L HA -0.185 4.164 4.340 0.016 0.000 0.208 117 L C 2.621 179.514 176.870 0.037 0.000 1.085 117 L CA 1.433 56.270 54.840 -0.005 0.000 0.755 117 L CB -0.905 41.134 42.059 -0.033 0.000 0.904 117 L HN 0.278 nan 8.230 nan 0.000 0.435 118 T N -1.012 113.575 114.554 0.054 0.000 2.759 118 T HA -0.169 4.190 4.350 0.016 0.000 0.269 118 T C 2.156 176.898 174.700 0.070 0.000 1.042 118 T CA 1.670 63.806 62.100 0.061 0.000 1.140 118 T CB -0.050 68.853 68.868 0.059 0.000 0.864 118 T HN 0.265 nan 8.240 nan 0.000 0.455 119 S N 0.811 116.559 115.700 0.081 0.000 2.335 119 S HA 0.033 4.513 4.470 0.016 0.000 0.217 119 S C 2.061 176.706 174.600 0.074 0.000 1.032 119 S CA 0.630 58.873 58.200 0.071 0.000 0.985 119 S CB -0.223 63.026 63.200 0.082 0.000 0.896 119 S HN 0.301 nan 8.310 nan 0.000 0.445 120 I N 1.680 122.278 120.570 0.047 0.000 2.315 120 I HA -0.037 4.143 4.170 0.016 0.000 0.248 120 I C 1.890 178.189 176.117 0.302 0.000 1.117 120 I CA 1.267 62.624 61.300 0.095 0.000 1.404 120 I CB -1.259 36.715 38.000 -0.045 0.000 1.071 120 I HN 0.298 nan 8.210 nan 0.000 0.419 121 V N -2.764 117.282 119.914 0.219 0.000 3.159 121 V HA 0.543 4.673 4.120 0.016 0.000 0.333 121 V C 1.683 177.872 176.094 0.158 0.000 1.424 121 V CA 0.346 62.812 62.300 0.277 0.000 1.125 121 V CB -0.318 31.511 31.823 0.011 0.000 1.075 121 V HN 0.186 nan 8.190 nan 0.000 0.482 122 G N 1.772 110.657 108.800 0.141 0.000 2.434 122 G HA2 -0.149 3.820 3.960 0.016 0.000 0.214 122 G HA3 -0.149 3.820 3.960 0.016 0.000 0.214 122 G C 1.177 176.156 174.900 0.131 0.000 1.202 122 G CA 1.357 46.519 45.100 0.103 0.000 0.788 122 G HN 0.547 nan 8.290 nan 0.000 0.539 123 N N -0.608 118.187 118.700 0.158 0.000 2.297 123 N HA 0.015 4.764 4.740 0.016 0.000 0.208 123 N C 2.176 177.828 175.510 0.237 0.000 1.176 123 N CA 0.828 53.986 53.050 0.181 0.000 0.882 123 N CB 0.565 39.149 38.487 0.163 0.000 1.134 123 N HN 0.278 nan 8.380 nan 0.000 0.489 124 V N -1.477 118.539 119.914 0.170 0.000 2.809 124 V HA 0.038 4.167 4.120 0.016 0.000 0.256 124 V C 1.617 177.732 176.094 0.035 0.000 1.080 124 V CA 1.096 63.384 62.300 -0.020 0.000 1.102 124 V CB -1.106 30.522 31.823 -0.325 0.000 0.705 124 V HN -0.091 nan 8.190 nan 0.000 0.475 125 F N 2.547 122.535 119.950 0.063 0.000 2.502 125 F HA 0.293 4.830 4.527 0.016 0.000 0.298 125 F C 2.299 178.222 175.800 0.204 0.000 1.111 125 F CA 1.186 59.258 58.000 0.119 0.000 1.445 125 F CB -0.544 38.516 39.000 0.100 0.000 1.081 125 F HN 0.344 nan 8.300 nan 0.000 0.558 126 G N -1.835 107.162 108.800 0.328 0.000 3.159 126 G HA2 0.014 3.984 3.960 0.016 0.000 0.232 126 G HA3 0.014 3.984 3.960 0.016 0.000 0.232 126 G C 0.079 175.074 174.900 0.157 0.000 1.116 126 G CA -0.221 45.011 45.100 0.220 0.000 0.767 126 G HN 0.031 nan 8.290 nan 0.000 0.547 127 F N 1.790 121.748 119.950 0.012 0.000 2.602 127 F HA 0.179 4.715 4.527 0.016 0.000 0.385 127 F C 1.794 177.583 175.800 -0.018 0.000 1.063 127 F CA 0.125 58.108 58.000 -0.028 0.000 1.233 127 F CB 0.975 39.919 39.000 -0.094 0.000 1.067 127 F HN -0.035 nan 8.300 nan 0.000 0.564 128 K N 3.164 123.472 120.400 -0.153 0.000 2.113 128 K HA -0.209 4.121 4.320 0.016 0.000 0.208 128 K C 1.933 178.542 176.600 0.015 0.000 1.047 128 K CA 1.469 57.712 56.287 -0.073 0.000 0.928 128 K CB -0.165 32.252 32.500 -0.138 0.000 0.716 128 K HN 0.720 nan 8.250 nan 0.000 0.446 129 A N 0.708 123.574 122.820 0.078 0.000 2.209 129 A HA -0.000 4.329 4.320 0.016 0.000 0.212 129 A C 0.627 178.269 177.584 0.098 0.000 1.158 129 A CA 0.596 52.697 52.037 0.107 0.000 0.742 129 A CB -0.008 19.096 19.000 0.174 0.000 0.790 129 A HN 0.057 nan 8.150 nan 0.000 0.472 130 I N -0.552 120.084 120.570 0.109 0.000 2.433 130 I HA 0.315 4.495 4.170 0.016 0.000 0.292 130 I C 0.929 177.104 176.117 0.098 0.000 1.001 130 I CA -0.385 60.968 61.300 0.088 0.000 1.119 130 I CB 1.505 39.522 38.000 0.028 0.000 1.289 130 I HN 0.246 nan 8.210 nan 0.000 0.438 131 R N 2.886 123.448 120.500 0.104 0.000 2.075 131 R HA 0.046 4.395 4.340 0.016 0.000 0.226 131 R C 0.252 176.624 176.300 0.120 0.000 1.114 131 R CA 0.822 56.975 56.100 0.088 0.000 0.972 131 R CB 0.139 30.483 30.300 0.074 0.000 0.869 131 R HN 0.779 nan 8.270 nan 0.000 0.437 132 S N -0.373 115.431 115.700 0.172 0.000 2.550 132 S HA 0.562 5.042 4.470 0.016 0.000 0.270 132 S C -1.395 173.341 174.600 0.228 0.000 1.145 132 S CA -1.078 57.308 58.200 0.309 0.000 0.852 132 S CB 2.221 65.566 63.200 0.243 0.000 1.119 132 S HN 0.041 nan 8.310 nan 0.000 0.465 133 L N 1.378 122.707 121.223 0.176 0.000 2.493 133 L HA 0.843 5.193 4.340 0.016 0.000 0.265 133 L C -1.076 175.704 176.870 -0.149 0.000 0.954 133 L CA -0.374 54.363 54.840 -0.171 0.000 0.844 133 L CB 2.193 43.837 42.059 -0.691 0.000 1.302 133 L HN 1.054 nan 8.230 nan 0.000 0.405 134 R N 4.141 124.683 120.500 0.069 0.000 2.514 134 R HA 0.652 5.002 4.340 0.016 0.000 0.296 134 R C -1.978 174.451 176.300 0.214 0.000 1.012 134 R CA -0.644 55.587 56.100 0.218 0.000 0.897 134 R CB 1.430 31.840 30.300 0.184 0.000 1.184 134 R HN 0.644 nan 8.270 nan 0.000 0.440 135 L N 4.138 125.514 121.223 0.255 0.000 2.369 135 L HA 0.308 4.657 4.340 0.016 0.000 0.279 135 L C 0.350 177.163 176.870 -0.095 0.000 1.108 135 L CA 0.652 55.441 54.840 -0.085 0.000 0.852 135 L CB 1.041 43.053 42.059 -0.077 0.000 1.169 135 L HN 0.822 nan 8.230 nan 0.000 0.452 136 E N 2.310 122.344 120.200 -0.276 0.000 2.166 136 E HA 0.122 4.481 4.350 0.016 0.000 0.192 136 E C -0.271 176.154 176.600 -0.291 0.000 0.967 136 E CA 0.458 56.666 56.400 -0.320 0.000 0.840 136 E CB 0.401 29.621 29.700 -0.801 0.000 0.795 136 E HN 0.686 nan 8.360 nan 0.000 0.470 137 D N -1.002 119.204 120.400 -0.324 0.000 2.663 137 D HA 0.384 5.034 4.640 0.016 0.000 0.233 137 D C -1.431 174.871 176.300 0.003 0.000 1.240 137 D CA -0.478 53.474 54.000 -0.080 0.000 0.774 137 D CB 1.623 42.416 40.800 -0.012 0.000 1.443 137 D HN -0.164 nan 8.370 nan 0.000 0.441 138 I N 1.617 122.163 120.570 -0.040 0.000 2.499 138 I HA 0.352 4.532 4.170 0.016 0.000 0.288 138 I C -0.004 175.854 176.117 -0.431 0.000 1.048 138 I CA -0.834 60.247 61.300 -0.365 0.000 1.062 138 I CB 2.205 39.736 38.000 -0.783 0.000 1.238 138 I HN 0.097 nan 8.210 nan 0.000 0.426 139 R N 6.162 126.267 120.500 -0.658 0.000 2.210 139 R HA 0.365 4.715 4.340 0.016 0.000 0.338 139 R C -1.421 174.536 176.300 -0.572 0.000 1.062 139 R CA -0.419 55.358 56.100 -0.539 0.000 0.902 139 R CB 0.394 30.323 30.300 -0.618 0.000 1.050 139 R HN 0.339 nan 8.270 nan 0.000 0.461 140 F N 7.093 126.835 119.950 -0.347 0.000 2.444 140 F HA 0.260 4.797 4.527 0.017 0.000 0.360 140 F C -1.364 174.259 175.800 -0.294 0.000 1.106 140 F CA -2.073 55.720 58.000 -0.345 0.000 1.170 140 F CB 0.785 39.531 39.000 -0.424 0.000 1.113 140 F HN 0.409 nan 8.300 nan 0.000 0.521 141 P HA -0.008 nan 4.420 nan 0.000 0.269 141 P C 0.889 178.178 177.300 -0.018 0.000 1.209 141 P CA -0.021 63.052 63.100 -0.045 0.000 0.776 141 P CB 1.377 33.069 31.700 -0.012 0.000 0.876 142 V N 2.643 122.542 119.914 -0.025 0.000 2.469 142 V HA -0.274 3.855 4.120 0.016 0.000 0.251 142 V C 2.580 178.695 176.094 0.035 0.000 1.064 142 V CA 2.739 65.036 62.300 -0.005 0.000 1.066 142 V CB -1.555 30.270 31.823 0.003 0.000 0.667 142 V HN 0.689 nan 8.190 nan 0.000 0.461 143 A N -0.698 122.145 122.820 0.039 0.000 2.015 143 A HA -0.140 4.190 4.320 0.016 0.000 0.219 143 A C 2.097 179.730 177.584 0.081 0.000 1.163 143 A CA 1.753 53.822 52.037 0.055 0.000 0.646 143 A CB -0.355 18.675 19.000 0.050 0.000 0.806 143 A HN 0.455 nan 8.150 nan 0.000 0.448 144 L N -0.649 120.636 121.223 0.103 0.000 2.162 144 L HA 0.040 4.389 4.340 0.016 0.000 0.205 144 L C 2.310 179.337 176.870 0.262 0.000 1.086 144 L CA 1.310 56.252 54.840 0.170 0.000 0.778 144 L CB -0.326 41.843 42.059 0.183 0.000 0.928 144 L HN 0.117 nan 8.230 nan 0.000 0.446 145 V N 0.001 120.012 119.914 0.162 0.000 2.392 145 V HA -0.287 3.842 4.120 0.016 0.000 0.249 145 V C 2.443 178.679 176.094 0.236 0.000 1.059 145 V CA 1.607 63.996 62.300 0.149 0.000 1.051 145 V CB -0.769 31.060 31.823 0.009 0.000 0.658 145 V HN 0.411 nan 8.190 nan 0.000 0.455 146 K N 0.337 120.831 120.400 0.157 0.000 2.504 146 K HA -0.065 4.265 4.320 0.016 0.000 0.195 146 K C 2.018 178.674 176.600 0.095 0.000 1.036 146 K CA 1.454 57.812 56.287 0.119 0.000 0.984 146 K CB -0.293 32.252 32.500 0.076 0.000 0.788 146 K HN 0.737 nan 8.250 nan 0.000 0.488 147 T N -1.889 112.718 114.554 0.088 0.000 3.100 147 T HA 0.087 4.447 4.350 0.016 0.000 0.253 147 T C 0.511 175.093 174.700 -0.197 0.000 1.118 147 T CA -0.104 61.950 62.100 -0.077 0.000 1.058 147 T CB -0.182 68.580 68.868 -0.176 0.000 0.953 147 T HN -0.162 nan 8.240 nan 0.000 0.515 148 F N 1.271 121.217 119.950 -0.006 0.000 2.432 148 F HA 0.484 5.020 4.527 0.016 0.000 0.329 148 F C 1.648 177.442 175.800 -0.010 0.000 1.076 148 F CA -1.223 56.768 58.000 -0.015 0.000 1.018 148 F CB 1.794 40.772 39.000 -0.036 0.000 1.201 148 F HN -0.112 nan 8.300 nan 0.000 0.489 149 Q N 2.030 121.934 119.800 0.173 0.000 2.049 149 Q HA 0.208 4.558 4.340 0.016 0.000 0.198 149 Q C 1.053 177.092 176.000 0.064 0.000 0.971 149 Q CA 1.222 57.073 55.803 0.081 0.000 0.833 149 Q CB -0.106 28.654 28.738 0.038 0.000 0.896 149 Q HN 1.000 nan 8.270 nan 0.000 0.434 150 G N 0.351 109.196 108.800 0.074 0.000 2.632 150 G HA2 -0.240 3.730 3.960 0.016 0.000 0.224 150 G HA3 -0.240 3.730 3.960 0.016 0.000 0.224 150 G C -2.511 172.356 174.900 -0.056 0.000 1.341 150 G CA -0.421 44.673 45.100 -0.011 0.000 0.880 150 G HN 0.335 nan 8.290 nan 0.000 0.566 151 P HA 0.183 nan 4.420 nan 0.000 0.262 151 P C -1.684 175.531 177.300 -0.142 0.000 1.182 151 P CA -0.274 62.761 63.100 -0.108 0.000 0.761 151 P CB 0.391 32.028 31.700 -0.106 0.000 0.795 152 P HA -0.190 nan 4.420 nan 0.000 0.216 152 P C 0.763 177.597 177.300 -0.777 0.000 1.150 152 P CA 1.924 64.766 63.100 -0.431 0.000 0.843 152 P CB 0.016 31.488 31.700 -0.380 0.000 0.787 153 H N -3.745 115.304 119.070 -0.035 0.000 1.955 153 H HA 0.346 4.911 4.556 0.015 0.000 0.196 153 H C 1.220 176.537 175.328 -0.017 0.000 0.891 153 H CA 0.936 56.971 56.048 -0.022 0.000 1.001 153 H CB 0.053 29.805 29.762 -0.017 0.000 1.195 153 H HN 0.101 nan 8.280 nan 0.000 0.384 154 G N 1.235 110.091 108.800 0.092 0.000 2.756 154 G HA2 -0.210 3.760 3.960 0.016 0.000 0.678 154 G HA3 -0.210 3.760 3.960 0.016 0.000 0.678 154 G C 0.819 175.762 174.900 0.071 0.000 1.349 154 G CA -0.051 45.073 45.100 0.039 0.000 0.847 154 G HN 0.205 nan 8.290 nan 0.000 0.548 155 I N 0.518 121.114 120.570 0.044 0.000 2.091 155 I HA -0.299 3.881 4.170 0.016 0.000 0.239 155 I C 3.041 179.203 176.117 0.075 0.000 1.061 155 I CA 2.822 64.157 61.300 0.058 0.000 1.317 155 I CB -0.409 37.612 38.000 0.036 0.000 1.031 155 I HN 0.838 nan 8.210 nan 0.000 0.401 156 Q N 0.650 120.493 119.800 0.073 0.000 2.119 156 Q HA -0.109 4.240 4.340 0.016 0.000 0.201 156 Q C 2.033 178.094 176.000 0.102 0.000 0.972 156 Q CA 1.588 57.448 55.803 0.094 0.000 0.847 156 Q CB -0.679 28.108 28.738 0.082 0.000 0.903 156 Q HN 0.308 nan 8.270 nan 0.000 0.433 157 V N 1.386 121.356 119.914 0.093 0.000 2.427 157 V HA -0.241 3.889 4.120 0.016 0.000 0.248 157 V C 2.360 178.497 176.094 0.072 0.000 1.051 157 V CA 2.077 64.435 62.300 0.097 0.000 1.048 157 V CB -0.643 31.257 31.823 0.129 0.000 0.666 157 V HN 0.547 nan 8.190 nan 0.000 0.456 158 E N 0.434 120.680 120.200 0.077 0.000 2.051 158 E HA -0.229 4.130 4.350 0.016 0.000 0.192 158 E C 2.461 179.073 176.600 0.020 0.000 0.991 158 E CA 1.237 57.667 56.400 0.049 0.000 0.799 158 E CB -0.058 29.706 29.700 0.106 0.000 0.748 158 E HN 0.525 nan 8.360 nan 0.000 0.449 159 R N 0.507 121.016 120.500 0.015 0.000 2.091 159 R HA -0.135 4.215 4.340 0.016 0.000 0.238 159 R C 1.899 178.063 176.300 -0.227 0.000 1.136 159 R CA 1.487 57.517 56.100 -0.117 0.000 0.959 159 R CB -0.319 29.970 30.300 -0.017 0.000 0.856 159 R HN 0.289 nan 8.270 nan 0.000 0.437 160 D N 0.934 121.339 120.400 0.008 0.000 2.144 160 D HA -0.089 4.560 4.640 0.016 0.000 0.200 160 D C 2.059 178.366 176.300 0.011 0.000 0.978 160 D CA 0.918 54.971 54.000 0.088 0.000 0.833 160 D CB -0.127 40.759 40.800 0.143 0.000 0.961 160 D HN 0.173 nan 8.370 nan 0.000 0.470 161 L N 0.016 121.230 121.223 -0.015 0.000 2.093 161 L HA -0.063 4.286 4.340 0.016 0.000 0.208 161 L C 2.160 179.004 176.870 -0.042 0.000 1.085 161 L CA 0.696 55.518 54.840 -0.030 0.000 0.755 161 L CB -0.094 41.926 42.059 -0.065 0.000 0.904 161 L HN 0.014 nan 8.230 nan 0.000 0.435 162 L N -1.313 119.866 121.223 -0.072 0.000 2.585 162 L HA 0.124 4.473 4.340 0.016 0.000 0.226 162 L C 0.337 177.115 176.870 -0.152 0.000 1.113 162 L CA -0.134 54.660 54.840 -0.076 0.000 0.876 162 L CB -0.071 41.971 42.059 -0.029 0.000 1.072 162 L HN 0.303 nan 8.230 nan 0.000 0.468 163 N N 1.278 119.832 118.700 -0.244 0.000 2.735 163 N HA -0.165 4.584 4.740 0.016 0.000 0.248 163 N C -0.243 175.003 175.510 -0.439 0.000 1.083 163 N CA 0.899 53.765 53.050 -0.307 0.000 0.703 163 N CB -0.737 37.704 38.487 -0.077 0.000 1.005 163 N HN 0.198 nan 8.380 nan 0.000 0.550 164 K N 0.988 121.004 120.400 -0.641 0.000 2.449 164 K HA 0.424 4.754 4.320 0.016 0.000 0.257 164 K C -1.092 175.219 176.600 -0.481 0.000 0.989 164 K CA -0.175 55.871 56.287 -0.401 0.000 0.916 164 K CB 0.553 32.916 32.500 -0.228 0.000 1.136 164 K HN 0.080 nan 8.250 nan 0.000 0.439 165 Y N -0.006 120.301 120.300 0.011 0.000 2.512 165 Y HA 0.515 5.074 4.550 0.016 0.000 0.348 165 Y C 1.233 177.142 175.900 0.015 0.000 0.990 165 Y CA -0.894 57.216 58.100 0.017 0.000 1.033 165 Y CB 2.613 41.083 38.460 0.015 0.000 1.259 165 Y HN 0.603 nan 8.280 nan 0.000 0.461 166 G N 1.291 110.205 108.800 0.190 0.000 2.176 166 G HA2 -0.116 3.853 3.960 0.016 0.000 0.232 166 G HA3 -0.116 3.853 3.960 0.016 0.000 0.232 166 G C -0.183 174.766 174.900 0.082 0.000 0.986 166 G CA 0.058 45.228 45.100 0.116 0.000 0.643 166 G HN 0.831 nan 8.290 nan 0.000 0.522 167 R N -0.864 119.681 120.500 0.075 0.000 2.741 167 R HA 0.538 4.888 4.340 0.016 0.000 0.276 167 R C -3.505 172.828 176.300 0.055 0.000 1.028 167 R CA -1.363 54.774 56.100 0.061 0.000 0.865 167 R CB -0.251 30.079 30.300 0.051 0.000 1.268 167 R HN 0.003 nan 8.270 nan 0.000 0.475 168 P HA 0.135 nan 4.420 nan 0.000 0.267 168 P C -0.238 177.086 177.300 0.039 0.000 1.200 168 P CA 0.157 63.289 63.100 0.053 0.000 0.772 168 P CB 0.381 32.123 31.700 0.071 0.000 0.855 169 M N 1.709 121.332 119.600 0.039 0.000 2.291 169 M HA 0.345 4.834 4.480 0.016 0.000 0.324 169 M C -0.074 176.273 176.300 0.077 0.000 1.148 169 M CA -0.303 55.020 55.300 0.039 0.000 1.104 169 M CB 0.519 33.184 32.600 0.109 0.000 1.483 169 M HN 0.131 nan 8.290 nan 0.000 0.467 170 L N 0.788 122.046 121.223 0.058 0.000 2.362 170 L HA 0.795 5.145 4.340 0.016 0.000 0.275 170 L C 0.111 177.066 176.870 0.141 0.000 0.998 170 L CA -0.514 54.395 54.840 0.115 0.000 0.820 170 L CB 1.909 44.017 42.059 0.082 0.000 1.270 170 L HN 0.838 nan 8.230 nan 0.000 0.415 171 G N 0.549 109.443 108.800 0.157 0.000 3.105 171 G HA2 0.651 4.620 3.960 0.016 0.000 0.277 171 G HA3 0.651 4.620 3.960 0.016 0.000 0.277 171 G C -1.848 173.081 174.900 0.048 0.000 1.375 171 G CA -0.535 44.624 45.100 0.099 0.000 0.962 171 G HN 0.691 nan 8.290 nan 0.000 0.541 172 C N -0.055 119.218 119.300 -0.045 0.000 3.135 172 C HA 0.600 5.070 4.460 0.016 0.000 0.428 172 C C -0.359 174.587 174.990 -0.073 0.000 0.972 172 C CA -0.502 58.504 59.018 -0.020 0.000 1.218 172 C CB 0.340 28.086 27.740 0.010 0.000 1.595 172 C HN 0.868 nan 8.230 nan 0.000 0.576 173 T N 7.177 121.713 114.554 -0.030 0.000 2.780 173 T HA 0.406 4.766 4.350 0.016 0.000 0.294 173 T C 0.541 175.236 174.700 -0.008 0.000 0.949 173 T CA -0.312 61.784 62.100 -0.008 0.000 1.074 173 T CB 0.401 69.301 68.868 0.053 0.000 0.910 173 T HN 0.581 nan 8.240 nan 0.000 0.501 174 I N 3.844 124.396 120.570 -0.030 0.000 2.648 174 I HA 0.209 4.389 4.170 0.016 0.000 0.284 174 I C 0.692 176.804 176.117 -0.008 0.000 1.153 174 I CA 0.080 61.316 61.300 -0.108 0.000 1.426 174 I CB -0.084 37.648 38.000 -0.446 0.000 1.381 174 I HN 0.467 nan 8.210 nan 0.000 0.571 175 K N 6.333 126.727 120.400 -0.011 0.000 2.443 175 K HA 0.564 4.893 4.320 0.016 0.000 0.251 175 K C -2.430 174.187 176.600 0.029 0.000 0.972 175 K CA -1.638 54.670 56.287 0.035 0.000 0.833 175 K CB 1.496 34.019 32.500 0.037 0.000 1.317 175 K HN 0.301 nan 8.250 nan 0.000 0.441 176 P HA 0.108 nan 4.420 nan 0.000 0.269 176 P C 0.257 177.596 177.300 0.065 0.000 1.217 176 P CA -0.093 63.028 63.100 0.034 0.000 0.783 176 P CB 0.829 32.528 31.700 -0.001 0.000 0.898 177 K N 0.239 120.672 120.400 0.055 0.000 2.044 177 K HA -0.081 4.249 4.320 0.016 0.000 0.210 177 K C 0.730 177.386 176.600 0.094 0.000 1.049 177 K CA 1.283 57.621 56.287 0.084 0.000 0.927 177 K CB -0.279 32.254 32.500 0.054 0.000 0.713 177 K HN 0.410 nan 8.250 nan 0.000 0.443 178 L N -2.138 119.070 121.223 -0.024 0.000 2.371 178 L HA 0.431 4.780 4.340 0.016 0.000 0.262 178 L C 0.606 177.167 176.870 -0.515 0.000 1.006 178 L CA -0.395 54.311 54.840 -0.223 0.000 0.818 178 L CB 2.373 44.332 42.059 -0.166 0.000 1.354 178 L HN 0.406 nan 8.230 nan 0.000 0.415 179 G N 1.294 109.400 108.800 -1.157 0.000 2.380 179 G HA2 -0.148 3.821 3.960 0.016 0.000 0.197 179 G HA3 -0.148 3.821 3.960 0.016 0.000 0.197 179 G C -0.186 174.524 174.900 -0.317 0.000 1.001 179 G CA -0.657 43.968 45.100 -0.791 0.000 0.668 179 G HN 0.305 nan 8.290 nan 0.000 0.483 180 L N 2.825 124.003 121.223 -0.074 0.000 2.371 180 L HA 0.543 4.892 4.340 0.016 0.000 0.272 180 L C 1.534 178.552 176.870 0.247 0.000 1.124 180 L CA -0.034 54.888 54.840 0.137 0.000 0.816 180 L CB 1.428 43.651 42.059 0.274 0.000 1.129 180 L HN 0.475 nan 8.230 nan 0.000 0.448 181 S N 1.978 117.775 115.700 0.161 0.000 2.608 181 S HA 0.248 4.728 4.470 0.016 0.000 0.261 181 S C 1.148 175.790 174.600 0.070 0.000 1.314 181 S CA -0.096 58.171 58.200 0.111 0.000 0.992 181 S CB 1.402 64.614 63.200 0.020 0.000 0.935 181 S HN 0.700 nan 8.310 nan 0.000 0.564 182 A N 1.329 124.135 122.820 -0.023 0.000 1.908 182 A HA -0.105 4.225 4.320 0.016 0.000 0.218 182 A C 2.121 179.551 177.584 -0.257 0.000 1.181 182 A CA 2.090 54.102 52.037 -0.043 0.000 0.627 182 A CB -1.100 17.926 19.000 0.044 0.000 0.818 182 A HN 0.940 nan 8.150 nan 0.000 0.445 183 K N 0.164 120.168 120.400 -0.660 0.000 2.057 183 K HA -0.113 4.216 4.320 0.016 0.000 0.206 183 K C 1.595 178.057 176.600 -0.229 0.000 1.050 183 K CA 1.856 57.670 56.287 -0.787 0.000 0.935 183 K CB -0.290 31.769 32.500 -0.735 0.000 0.715 183 K HN 0.395 nan 8.250 nan 0.000 0.439 184 N N -0.530 118.113 118.700 -0.096 0.000 2.331 184 N HA -0.123 4.626 4.740 0.016 0.000 0.180 184 N C 1.379 176.932 175.510 0.071 0.000 1.019 184 N CA 0.824 53.877 53.050 0.005 0.000 0.881 184 N CB -0.263 38.242 38.487 0.029 0.000 0.972 184 N HN 0.245 nan 8.380 nan 0.000 0.435 185 Y N 1.148 121.438 120.300 -0.016 0.000 2.133 185 Y HA -0.061 4.499 4.550 0.016 0.000 0.287 185 Y C 2.417 178.333 175.900 0.026 0.000 1.134 185 Y CA 1.790 59.909 58.100 0.032 0.000 1.133 185 Y CB -0.662 37.837 38.460 0.066 0.000 0.987 185 Y HN 0.058 nan 8.280 nan 0.000 0.502 186 G N -0.568 108.332 108.800 0.166 0.000 2.432 186 G HA2 -0.271 3.699 3.960 0.016 0.000 0.219 186 G HA3 -0.271 3.699 3.960 0.016 0.000 0.219 186 G C 1.796 176.760 174.900 0.106 0.000 1.135 186 G CA 0.762 45.938 45.100 0.126 0.000 0.767 186 G HN 0.310 nan 8.290 nan 0.000 0.550 187 R N 0.493 121.044 120.500 0.084 0.000 2.080 187 R HA -0.045 4.304 4.340 0.016 0.000 0.236 187 R C 2.879 179.229 176.300 0.084 0.000 1.137 187 R CA 1.600 57.766 56.100 0.111 0.000 0.943 187 R CB -0.433 29.907 30.300 0.066 0.000 0.846 187 R HN 0.276 nan 8.270 nan 0.000 0.431 188 A N 0.183 123.003 122.820 0.001 0.000 1.933 188 A HA -0.106 4.224 4.320 0.016 0.000 0.218 188 A C 2.283 179.831 177.584 -0.059 0.000 1.175 188 A CA 1.585 53.591 52.037 -0.051 0.000 0.628 188 A CB -0.496 18.430 19.000 -0.124 0.000 0.814 188 A HN 0.252 nan 8.150 nan 0.000 0.444 189 V N -1.202 118.681 119.914 -0.052 0.000 2.295 189 V HA -0.272 3.857 4.120 0.016 0.000 0.246 189 V C 2.370 178.484 176.094 0.033 0.000 1.049 189 V CA 2.125 64.418 62.300 -0.012 0.000 1.024 189 V CB -1.045 30.760 31.823 -0.030 0.000 0.648 189 V HN 0.742 nan 8.190 nan 0.000 0.447 190 Y N 1.553 121.843 120.300 -0.017 0.000 2.128 190 Y HA -0.233 4.326 4.550 0.016 0.000 0.284 190 Y C 2.550 178.448 175.900 -0.003 0.000 1.154 190 Y CA 1.979 60.078 58.100 -0.002 0.000 1.149 190 Y CB -0.395 38.071 38.460 0.011 0.000 0.976 190 Y HN 0.278 nan 8.280 nan 0.000 0.505 191 E N -0.532 119.448 120.200 -0.368 0.000 2.106 191 E HA -0.190 4.170 4.350 0.016 0.000 0.192 191 E C 2.495 178.934 176.600 -0.268 0.000 0.984 191 E CA 1.305 57.453 56.400 -0.419 0.000 0.806 191 E CB -0.865 28.726 29.700 -0.181 0.000 0.750 191 E HN 0.550 nan 8.360 nan 0.000 0.458 192 C N 0.670 119.874 119.300 -0.160 0.000 2.462 192 C HA -0.066 4.403 4.460 0.016 0.000 0.278 192 C C 2.863 177.784 174.990 -0.114 0.000 1.253 192 C CA 0.374 59.326 59.018 -0.110 0.000 1.713 192 C CB -1.110 26.592 27.740 -0.063 0.000 2.049 192 C HN 0.360 nan 8.230 nan 0.000 0.477 193 L N 1.191 122.354 121.223 -0.101 0.000 2.093 193 L HA -0.142 4.207 4.340 0.016 0.000 0.208 193 L C 2.904 179.714 176.870 -0.099 0.000 1.085 193 L CA 1.693 56.490 54.840 -0.071 0.000 0.755 193 L CB -0.738 41.315 42.059 -0.009 0.000 0.904 193 L HN 0.482 nan 8.230 nan 0.000 0.435 194 R N 0.469 120.858 120.500 -0.185 0.000 2.193 194 R HA -0.078 4.271 4.340 0.016 0.000 0.229 194 R C 1.877 178.098 176.300 -0.131 0.000 1.110 194 R CA 1.351 57.346 56.100 -0.174 0.000 0.988 194 R CB -0.699 29.378 30.300 -0.372 0.000 0.871 194 R HN 0.255 nan 8.270 nan 0.000 0.458 195 G N -0.704 108.010 108.800 -0.143 0.000 2.880 195 G HA2 0.260 4.230 3.960 0.016 0.000 0.209 195 G HA3 0.260 4.230 3.960 0.016 0.000 0.209 195 G C 0.897 175.745 174.900 -0.088 0.000 1.157 195 G CA 0.255 45.287 45.100 -0.114 0.000 0.779 195 G HN 0.590 nan 8.290 nan 0.000 0.539 196 G N -0.762 107.989 108.800 -0.081 0.000 2.273 196 G HA2 -0.172 3.798 3.960 0.016 0.000 0.162 196 G HA3 -0.172 3.798 3.960 0.016 0.000 0.162 196 G C 0.273 175.128 174.900 -0.076 0.000 1.006 196 G CA -0.334 44.725 45.100 -0.068 0.000 0.704 196 G HN 0.320 nan 8.290 nan 0.000 0.487 197 L N 1.399 122.575 121.223 -0.078 0.000 2.417 197 L HA 0.339 4.688 4.340 0.016 0.000 0.268 197 L C 1.125 177.919 176.870 -0.127 0.000 1.158 197 L CA -0.602 54.194 54.840 -0.073 0.000 0.819 197 L CB 0.591 42.626 42.059 -0.041 0.000 1.112 197 L HN 0.017 nan 8.230 nan 0.000 0.458 198 D N 1.537 121.812 120.400 -0.210 0.000 2.162 198 D HA 0.015 4.664 4.640 0.016 0.000 0.203 198 D C -0.111 175.865 176.300 -0.541 0.000 0.967 198 D CA 1.571 55.284 54.000 -0.477 0.000 0.840 198 D CB 0.269 40.612 40.800 -0.762 0.000 0.972 198 D HN 0.147 nan 8.370 nan 0.000 0.482 199 F N -0.077 119.835 119.950 -0.064 0.000 2.588 199 F HA 0.307 4.843 4.527 0.016 0.000 0.314 199 F C 0.620 176.270 175.800 -0.249 0.000 1.069 199 F CA -1.052 56.844 58.000 -0.172 0.000 0.931 199 F CB 1.781 40.627 39.000 -0.257 0.000 1.260 199 F HN -0.345 nan 8.300 nan 0.000 0.465 200 T N -1.113 113.385 114.554 -0.094 0.000 2.927 200 T HA 0.846 5.206 4.350 0.016 0.000 0.286 200 T C -1.090 173.157 174.700 -0.755 0.000 1.040 200 T CA -1.027 60.938 62.100 -0.225 0.000 1.010 200 T CB 2.530 71.438 68.868 0.066 0.000 1.177 200 T HN 0.760 nan 8.240 nan 0.000 0.546 201 K N -0.201 119.796 120.400 -0.673 0.000 2.546 201 K HA 0.463 4.793 4.320 0.016 0.000 0.264 201 K C -1.841 174.630 176.600 -0.216 0.000 0.937 201 K CA -0.897 54.923 56.287 -0.778 0.000 0.833 201 K CB 1.505 33.684 32.500 -0.537 0.000 1.378 201 K HN 0.385 nan 8.250 nan 0.000 0.432 202 D N 1.771 122.165 120.400 -0.009 0.000 2.423 202 D HA 0.022 4.672 4.640 0.016 0.000 0.238 202 D C -0.277 176.137 176.300 0.190 0.000 1.142 202 D CA 0.489 54.675 54.000 0.310 0.000 0.884 202 D CB 0.594 41.564 40.800 0.283 0.000 1.199 202 D HN 0.393 nan 8.370 nan 0.000 0.438 203 D N 1.063 121.598 120.400 0.223 0.000 2.382 203 D HA -0.075 4.574 4.640 0.016 0.000 0.240 203 D C 1.538 177.839 176.300 0.001 0.000 1.146 203 D CA -0.136 53.928 54.000 0.107 0.000 0.897 203 D CB 0.817 41.693 40.800 0.127 0.000 1.197 203 D HN 0.412 nan 8.370 nan 0.000 0.432 204 E N 2.292 122.374 120.200 -0.196 0.000 2.160 204 E HA -0.251 4.108 4.350 0.016 0.000 0.195 204 E C 0.671 177.175 176.600 -0.159 0.000 0.991 204 E CA 1.176 57.347 56.400 -0.382 0.000 0.810 204 E CB -0.312 28.788 29.700 -1.001 0.000 0.742 204 E HN 0.474 nan 8.360 nan 0.000 0.466 205 N N 0.948 119.606 118.700 -0.070 0.000 2.270 205 N HA 0.021 4.771 4.740 0.016 0.000 0.198 205 N C 0.268 175.813 175.510 0.059 0.000 1.117 205 N CA -0.167 52.879 53.050 -0.005 0.000 0.845 205 N CB 0.065 38.560 38.487 0.013 0.000 0.980 205 N HN 0.075 nan 8.380 nan 0.000 0.486 206 I N 1.929 122.547 120.570 0.080 0.000 2.347 206 I HA 0.136 4.315 4.170 0.016 0.000 0.294 206 I C 0.252 176.420 176.117 0.085 0.000 1.090 206 I CA 0.143 61.508 61.300 0.109 0.000 1.314 206 I CB -0.324 37.748 38.000 0.120 0.000 1.423 206 I HN 0.198 nan 8.210 nan 0.000 0.503 207 N N 3.363 122.098 118.700 0.058 0.000 3.189 207 N HA 0.143 4.892 4.740 0.016 0.000 0.204 207 N C -0.209 175.338 175.510 0.062 0.000 1.231 207 N CA -0.268 52.814 53.050 0.052 0.000 1.130 207 N CB 0.618 39.108 38.487 0.005 0.000 1.393 207 N HN 0.397 nan 8.380 nan 0.000 0.540 208 S N 0.225 115.929 115.700 0.007 0.000 2.649 208 S HA 0.433 4.912 4.470 0.016 0.000 0.274 208 S C -1.894 172.632 174.600 -0.123 0.000 1.176 208 S CA -0.411 57.791 58.200 0.004 0.000 0.988 208 S CB 1.245 64.550 63.200 0.175 0.000 1.071 208 S HN 0.253 nan 8.310 nan 0.000 0.478 209 Q N 3.248 122.859 119.800 -0.316 0.000 2.553 209 Q HA 0.490 4.839 4.340 0.016 0.000 0.293 209 Q C -2.114 173.592 176.000 -0.490 0.000 1.038 209 Q CA -1.791 53.750 55.803 -0.436 0.000 0.777 209 Q CB 1.737 30.050 28.738 -0.708 0.000 1.487 209 Q HN 0.273 nan 8.270 nan 0.000 0.426 210 P HA -0.172 nan 4.420 nan 0.000 0.216 210 P C 0.575 177.784 177.300 -0.152 0.000 1.150 210 P CA 1.386 64.392 63.100 -0.156 0.000 0.843 210 P CB 0.054 31.741 31.700 -0.021 0.000 0.787 211 F N -1.583 118.366 119.950 -0.002 0.000 2.558 211 F HA 0.173 4.711 4.527 0.017 0.000 0.298 211 F C 0.790 176.581 175.800 -0.014 0.000 1.119 211 F CA 0.155 58.152 58.000 -0.004 0.000 1.451 211 F CB -0.639 38.364 39.000 0.004 0.000 1.091 211 F HN -0.122 nan 8.300 nan 0.000 0.563 212 Q N 1.178 120.673 119.800 -0.508 0.000 2.605 212 Q HA 0.258 4.608 4.340 0.016 0.000 0.228 212 Q C -1.283 174.535 176.000 -0.304 0.000 0.805 212 Q CA -0.630 55.013 55.803 -0.267 0.000 0.894 212 Q CB 0.997 29.687 28.738 -0.079 0.000 1.469 212 Q HN 0.094 nan 8.270 nan 0.000 0.445 213 R N 2.398 122.781 120.500 -0.195 0.000 2.539 213 R HA 0.173 4.523 4.340 0.016 0.000 0.275 213 R C 1.181 177.384 176.300 -0.161 0.000 1.077 213 R CA -0.087 55.906 56.100 -0.179 0.000 1.097 213 R CB 0.192 30.361 30.300 -0.217 0.000 1.018 213 R HN 0.730 nan 8.270 nan 0.000 0.483 214 W N 4.232 125.432 121.300 -0.167 0.000 2.388 214 W HA -0.135 4.533 4.660 0.012 0.000 0.294 214 W C 1.108 177.480 176.519 -0.244 0.000 1.212 214 W CA 0.977 58.211 57.345 -0.185 0.000 1.271 214 W CB -0.371 28.910 29.460 -0.297 0.000 1.126 214 W HN 0.593 nan 8.180 nan 0.000 0.535 215 R N 1.338 120.979 120.500 -1.432 0.000 2.115 215 R HA -0.129 4.221 4.340 0.016 0.000 0.226 215 R C 1.765 177.830 176.300 -0.391 0.000 1.100 215 R CA 2.153 57.428 56.100 -1.377 0.000 0.980 215 R CB -0.519 28.676 30.300 -1.842 0.000 0.875 215 R HN -0.113 nan 8.270 nan 0.000 0.445 216 D N 0.348 120.595 120.400 -0.253 0.000 2.097 216 D HA -0.192 4.457 4.640 0.016 0.000 0.197 216 D C 1.793 178.271 176.300 0.297 0.000 0.984 216 D CA 1.062 55.099 54.000 0.061 0.000 0.826 216 D CB -0.313 40.545 40.800 0.096 0.000 0.973 216 D HN 0.277 nan 8.370 nan 0.000 0.460 217 R N 0.029 120.677 120.500 0.246 0.000 2.083 217 R HA -0.160 4.189 4.340 0.016 0.000 0.237 217 R C 2.232 178.798 176.300 0.443 0.000 1.137 217 R CA 1.048 57.346 56.100 0.331 0.000 0.951 217 R CB -0.395 30.049 30.300 0.240 0.000 0.851 217 R HN 0.064 nan 8.270 nan 0.000 0.434 218 F N 1.198 121.270 119.950 0.205 0.000 2.126 218 F HA -0.199 4.338 4.527 0.016 0.000 0.299 218 F C 2.365 178.229 175.800 0.107 0.000 1.096 218 F CA 0.846 58.974 58.000 0.213 0.000 1.255 218 F CB -0.760 38.492 39.000 0.419 0.000 0.997 218 F HN 0.067 nan 8.300 nan 0.000 0.479 219 L N -1.524 119.893 121.223 0.325 0.000 1.994 219 L HA -0.259 4.091 4.340 0.016 0.000 0.208 219 L C 2.468 179.295 176.870 -0.072 0.000 1.071 219 L CA 1.885 56.764 54.840 0.066 0.000 0.745 219 L CB -0.662 41.346 42.059 -0.084 0.000 0.892 219 L HN 0.068 nan 8.230 nan 0.000 0.431 220 F N -0.987 119.009 119.950 0.077 0.000 2.186 220 F HA -0.155 4.382 4.527 0.017 0.000 0.299 220 F C 2.409 178.209 175.800 -0.000 0.000 1.090 220 F CA 0.872 58.897 58.000 0.040 0.000 1.307 220 F CB -0.675 38.362 39.000 0.062 0.000 1.019 220 F HN -0.174 nan 8.300 nan 0.000 0.489 221 V N -0.204 119.804 119.914 0.157 0.000 2.427 221 V HA -0.285 3.844 4.120 0.016 0.000 0.248 221 V C 2.542 178.571 176.094 -0.108 0.000 1.051 221 V CA 1.677 63.959 62.300 -0.030 0.000 1.048 221 V CB -1.189 30.517 31.823 -0.195 0.000 0.666 221 V HN 0.348 nan 8.190 nan 0.000 0.456 222 A N -0.134 122.607 122.820 -0.132 0.000 1.933 222 A HA -0.306 4.023 4.320 0.016 0.000 0.218 222 A C 2.020 179.320 177.584 -0.474 0.000 1.175 222 A CA 2.222 54.073 52.037 -0.311 0.000 0.628 222 A CB -0.667 18.186 19.000 -0.246 0.000 0.814 222 A HN 0.600 nan 8.150 nan 0.000 0.444 223 D N -0.461 119.816 120.400 -0.205 0.000 2.117 223 D HA -0.017 4.632 4.640 0.016 0.000 0.197 223 D C 2.067 178.325 176.300 -0.070 0.000 0.987 223 D CA 1.460 55.401 54.000 -0.098 0.000 0.829 223 D CB -0.147 40.640 40.800 -0.022 0.000 0.961 223 D HN 0.358 nan 8.370 nan 0.000 0.460 224 A N -0.024 122.778 122.820 -0.030 0.000 1.933 224 A HA -0.110 4.220 4.320 0.016 0.000 0.218 224 A C 2.306 179.933 177.584 0.072 0.000 1.175 224 A CA 0.950 53.020 52.037 0.055 0.000 0.628 224 A CB -0.704 18.360 19.000 0.106 0.000 0.814 224 A HN 0.358 nan 8.150 nan 0.000 0.444 225 I N -1.237 119.308 120.570 -0.041 0.000 2.252 225 I HA -0.258 3.922 4.170 0.016 0.000 0.245 225 I C 2.367 178.519 176.117 0.059 0.000 1.102 225 I CA 1.499 62.791 61.300 -0.013 0.000 1.385 225 I CB -0.496 37.455 38.000 -0.082 0.000 1.064 225 I HN 0.479 nan 8.210 nan 0.000 0.414 226 H N 0.133 119.226 119.070 0.040 0.000 2.357 226 H HA -0.174 4.391 4.556 0.015 0.000 0.301 226 H C 2.277 177.622 175.328 0.029 0.000 1.082 226 H CA 1.166 57.228 56.048 0.024 0.000 1.342 226 H CB 0.085 29.848 29.762 0.002 0.000 1.389 226 H HN 0.187 nan 8.280 nan 0.000 0.511 227 K N 0.930 121.412 120.400 0.137 0.000 2.057 227 K HA -0.137 4.192 4.320 0.016 0.000 0.206 227 K C 2.454 179.162 176.600 0.180 0.000 1.050 227 K CA 1.528 57.856 56.287 0.069 0.000 0.935 227 K CB 0.074 32.484 32.500 -0.149 0.000 0.715 227 K HN 0.293 nan 8.250 nan 0.000 0.439 228 S N 0.181 116.042 115.700 0.269 0.000 2.406 228 S HA -0.195 4.285 4.470 0.016 0.000 0.228 228 S C 2.079 176.756 174.600 0.128 0.000 1.020 228 S CA 1.004 59.356 58.200 0.253 0.000 0.965 228 S CB -0.231 63.091 63.200 0.204 0.000 0.798 228 S HN 0.436 nan 8.310 nan 0.000 0.488 229 Q N 1.339 121.206 119.800 0.112 0.000 2.119 229 Q HA 0.051 4.401 4.340 0.016 0.000 0.201 229 Q C 2.219 178.258 176.000 0.065 0.000 0.972 229 Q CA 1.211 57.059 55.803 0.075 0.000 0.847 229 Q CB -0.537 28.253 28.738 0.087 0.000 0.903 229 Q HN 0.705 nan 8.270 nan 0.000 0.433 230 A N 0.644 123.511 122.820 0.078 0.000 1.930 230 A HA -0.187 4.143 4.320 0.016 0.000 0.217 230 A C 1.731 179.347 177.584 0.054 0.000 1.175 230 A CA 1.518 53.588 52.037 0.055 0.000 0.627 230 A CB -0.369 18.661 19.000 0.051 0.000 0.815 230 A HN 0.506 nan 8.150 nan 0.000 0.443 231 E N -0.896 119.350 120.200 0.077 0.000 2.158 231 E HA -0.096 4.264 4.350 0.016 0.000 0.191 231 E C 2.060 178.688 176.600 0.046 0.000 0.982 231 E CA 1.479 57.923 56.400 0.073 0.000 0.823 231 E CB -0.070 29.701 29.700 0.118 0.000 0.766 231 E HN 0.833 nan 8.360 nan 0.000 0.468 232 T N -3.696 110.882 114.554 0.039 0.000 3.015 232 T HA 0.218 4.578 4.350 0.016 0.000 0.250 232 T C 1.603 176.309 174.700 0.010 0.000 1.057 232 T CA 0.413 62.523 62.100 0.017 0.000 1.066 232 T CB 0.622 69.492 68.868 0.003 0.000 0.959 232 T HN 0.213 nan 8.240 nan 0.000 0.488 233 G N 1.384 110.192 108.800 0.014 0.000 2.160 233 G HA2 -0.213 3.756 3.960 0.016 0.000 0.251 233 G HA3 -0.213 3.756 3.960 0.016 0.000 0.251 233 G C -0.323 174.576 174.900 -0.001 0.000 1.008 233 G CA 0.278 45.383 45.100 0.008 0.000 0.724 233 G HN 0.685 nan 8.290 nan 0.000 0.514 234 E N -0.527 119.668 120.200 -0.008 0.000 2.288 234 E HA 0.513 4.872 4.350 0.016 0.000 0.268 234 E C 0.308 176.889 176.600 -0.031 0.000 0.885 234 E CA -1.295 55.088 56.400 -0.028 0.000 0.767 234 E CB 1.508 31.179 29.700 -0.047 0.000 1.220 234 E HN 0.050 nan 8.360 nan 0.000 0.427 235 I N 2.891 123.434 120.570 -0.046 0.000 2.668 235 I HA -0.011 4.168 4.170 0.016 0.000 0.285 235 I C 0.265 176.338 176.117 -0.074 0.000 1.168 235 I CA 0.499 61.775 61.300 -0.039 0.000 1.424 235 I CB -0.423 37.550 38.000 -0.045 0.000 1.377 235 I HN 0.302 nan 8.210 nan 0.000 0.560 236 K N 4.686 125.074 120.400 -0.020 0.000 2.267 236 K HA 0.795 5.124 4.320 0.016 0.000 0.246 236 K C -0.017 176.632 176.600 0.080 0.000 0.954 236 K CA -0.659 55.616 56.287 -0.020 0.000 0.824 236 K CB 2.476 34.988 32.500 0.020 0.000 1.167 236 K HN 0.804 nan 8.250 nan 0.000 0.431 237 G N 0.352 109.260 108.800 0.179 0.000 2.690 237 G HA2 0.404 4.373 3.960 0.016 0.000 0.291 237 G HA3 0.404 4.373 3.960 0.016 0.000 0.291 237 G C -1.849 173.259 174.900 0.345 0.000 1.403 237 G CA -0.264 45.053 45.100 0.361 0.000 0.864 237 G HN 0.555 nan 8.290 nan 0.000 0.480 238 H N 0.574 119.721 119.070 0.127 0.000 2.934 238 H HA 0.305 4.870 4.556 0.015 0.000 0.340 238 H C -1.158 174.191 175.328 0.036 0.000 1.008 238 H CA -0.580 55.462 56.048 -0.011 0.000 1.317 238 H CB 1.336 31.092 29.762 -0.010 0.000 1.670 238 H HN 0.371 nan 8.280 nan 0.000 0.516 239 Y N 5.643 125.715 120.300 -0.381 0.000 2.680 239 Y HA 0.113 4.672 4.550 0.016 0.000 0.356 239 Y C 0.676 176.487 175.900 -0.148 0.000 1.122 239 Y CA -0.601 57.343 58.100 -0.260 0.000 1.509 239 Y CB -0.577 37.683 38.460 -0.333 0.000 1.245 239 Y HN 0.338 nan 8.280 nan 0.000 0.513 240 L N 3.825 125.105 121.223 0.094 0.000 2.361 240 L HA 0.149 4.499 4.340 0.016 0.000 0.278 240 L C 0.719 177.640 176.870 0.084 0.000 1.113 240 L CA 0.054 54.882 54.840 -0.021 0.000 0.849 240 L CB 0.306 42.003 42.059 -0.602 0.000 1.155 240 L HN 0.618 nan 8.230 nan 0.000 0.452 241 N N 2.135 120.958 118.700 0.206 0.000 2.416 241 N HA 0.102 4.851 4.740 0.016 0.000 0.265 241 N C 0.810 176.482 175.510 0.271 0.000 1.195 241 N CA -0.412 52.770 53.050 0.220 0.000 0.943 241 N CB 0.937 39.537 38.487 0.188 0.000 1.115 241 N HN 0.527 nan 8.380 nan 0.000 0.481 242 V N 0.463 120.498 119.914 0.200 0.000 3.621 242 V HA 0.150 4.280 4.120 0.016 0.000 0.285 242 V C 0.630 176.755 176.094 0.052 0.000 1.346 242 V CA -0.207 62.151 62.300 0.098 0.000 1.104 242 V CB -0.241 31.585 31.823 0.006 0.000 0.913 242 V HN 0.419 nan 8.190 nan 0.000 0.432 243 T N 3.256 117.900 114.554 0.150 0.000 2.866 243 T HA 0.503 4.862 4.350 0.016 0.000 0.293 243 T C 0.193 174.891 174.700 -0.004 0.000 1.005 243 T CA 1.175 63.343 62.100 0.113 0.000 1.162 243 T CB 0.366 69.237 68.868 0.006 0.000 0.968 243 T HN 1.034 nan 8.240 nan 0.000 0.530 244 A N 5.280 128.088 122.820 -0.019 0.000 2.569 244 A HA 0.788 5.118 4.320 0.016 0.000 0.290 244 A C -1.678 175.870 177.584 -0.060 0.000 1.136 244 A CA -1.349 50.636 52.037 -0.087 0.000 0.710 244 A CB 0.813 19.715 19.000 -0.163 0.000 1.303 244 A HN 0.529 nan 8.150 nan 0.000 0.413 245 P HA 0.022 nan 4.420 nan 0.000 0.219 245 P C 0.574 177.848 177.300 -0.043 0.000 1.150 245 P CA 1.884 64.954 63.100 -0.050 0.000 0.814 245 P CB -0.051 31.620 31.700 -0.048 0.000 0.787 246 T N -4.787 109.733 114.554 -0.057 0.000 2.883 246 T HA 0.316 4.676 4.350 0.016 0.000 0.296 246 T C 1.030 175.692 174.700 -0.063 0.000 1.117 246 T CA -0.656 61.414 62.100 -0.049 0.000 1.006 246 T CB 1.046 69.884 68.868 -0.050 0.000 1.191 246 T HN -0.097 nan 8.240 nan 0.000 0.508 247 C N 0.598 119.867 119.300 -0.052 0.000 2.413 247 C HA -0.037 4.433 4.460 0.016 0.000 0.277 247 C C 2.640 177.568 174.990 -0.103 0.000 1.265 247 C CA 1.011 59.988 59.018 -0.068 0.000 1.752 247 C CB -1.369 26.345 27.740 -0.043 0.000 1.998 247 C HN 1.012 nan 8.230 nan 0.000 0.489 248 E N 0.809 120.956 120.200 -0.088 0.000 2.077 248 E HA -0.143 4.216 4.350 0.016 0.000 0.193 248 E C 2.268 178.783 176.600 -0.141 0.000 0.989 248 E CA 0.958 57.301 56.400 -0.096 0.000 0.800 248 E CB -0.285 29.376 29.700 -0.066 0.000 0.746 248 E HN 0.515 nan 8.360 nan 0.000 0.452 249 E N 0.168 120.275 120.200 -0.153 0.000 2.072 249 E HA -0.162 4.197 4.350 0.016 0.000 0.191 249 E C 2.022 178.430 176.600 -0.320 0.000 0.985 249 E CA 0.752 57.014 56.400 -0.230 0.000 0.801 249 E CB -0.276 29.300 29.700 -0.206 0.000 0.750 249 E HN 0.315 nan 8.360 nan 0.000 0.452 250 M N -0.227 119.223 119.600 -0.250 0.000 2.082 250 M HA -0.217 4.272 4.480 0.016 0.000 0.258 250 M C 1.972 178.058 176.300 -0.355 0.000 1.069 250 M CA 1.511 56.649 55.300 -0.270 0.000 1.102 250 M CB -0.012 32.471 32.600 -0.196 0.000 1.336 250 M HN 0.037 nan 8.290 nan 0.000 0.404 251 M N -0.121 119.279 119.600 -0.334 0.000 2.200 251 M HA -0.165 4.325 4.480 0.016 0.000 0.265 251 M C 2.100 178.182 176.300 -0.363 0.000 1.066 251 M CA 1.465 56.514 55.300 -0.418 0.000 1.127 251 M CB -1.184 31.236 32.600 -0.300 0.000 1.379 251 M HN 0.368 nan 8.290 nan 0.000 0.420 252 K N 0.453 120.684 120.400 -0.281 0.000 2.097 252 K HA -0.157 4.173 4.320 0.016 0.000 0.206 252 K C 2.041 178.477 176.600 -0.273 0.000 1.049 252 K CA 1.313 57.477 56.287 -0.205 0.000 0.933 252 K CB 0.116 32.507 32.500 -0.181 0.000 0.717 252 K HN 0.269 nan 8.250 nan 0.000 0.442 253 R N -0.237 119.928 120.500 -0.558 0.000 2.075 253 R HA 0.001 4.351 4.340 0.016 0.000 0.226 253 R C 2.408 178.672 176.300 -0.060 0.000 1.114 253 R CA 0.983 56.680 56.100 -0.672 0.000 0.972 253 R CB -0.266 29.479 30.300 -0.924 0.000 0.869 253 R HN 0.185 nan 8.270 nan 0.000 0.437 254 A N 1.158 123.828 122.820 -0.250 0.000 1.940 254 A HA -0.227 4.102 4.320 0.016 0.000 0.219 254 A C 1.973 179.448 177.584 -0.182 0.000 1.176 254 A CA 1.619 53.434 52.037 -0.370 0.000 0.631 254 A CB -0.319 18.035 19.000 -1.077 0.000 0.814 254 A HN 0.213 nan 8.150 nan 0.000 0.446 255 E N -1.211 118.913 120.200 -0.126 0.000 2.077 255 E HA -0.133 4.227 4.350 0.016 0.000 0.193 255 E C 1.598 178.417 176.600 0.366 0.000 0.989 255 E CA 1.189 57.708 56.400 0.198 0.000 0.800 255 E CB -0.334 29.449 29.700 0.139 0.000 0.746 255 E HN 0.576 nan 8.360 nan 0.000 0.452 256 F N 0.464 120.560 119.950 0.243 0.000 2.186 256 F HA 0.017 4.552 4.527 0.013 0.000 0.299 256 F C 1.953 177.992 175.800 0.399 0.000 1.090 256 F CA 1.193 59.394 58.000 0.334 0.000 1.307 256 F CB -0.709 38.557 39.000 0.445 0.000 1.019 256 F HN 0.066 nan 8.300 nan 0.000 0.489 257 A N 0.227 123.294 122.820 0.411 0.000 1.908 257 A HA -0.249 4.081 4.320 0.016 0.000 0.218 257 A C 2.401 180.064 177.584 0.131 0.000 1.181 257 A CA 1.900 54.056 52.037 0.199 0.000 0.627 257 A CB -0.836 18.289 19.000 0.209 0.000 0.818 257 A HN 0.406 nan 8.150 nan 0.000 0.445 258 K N -0.428 120.131 120.400 0.264 0.000 2.057 258 K HA -0.182 4.148 4.320 0.016 0.000 0.206 258 K C 2.071 178.749 176.600 0.130 0.000 1.050 258 K CA 1.575 58.003 56.287 0.236 0.000 0.935 258 K CB -0.176 32.549 32.500 0.376 0.000 0.715 258 K HN 0.649 nan 8.250 nan 0.000 0.439 259 E N 0.559 120.837 120.200 0.130 0.000 2.118 259 E HA -0.170 4.190 4.350 0.016 0.000 0.195 259 E C 1.784 178.372 176.600 -0.019 0.000 0.992 259 E CA 0.862 57.313 56.400 0.085 0.000 0.804 259 E CB 0.036 29.843 29.700 0.178 0.000 0.741 259 E HN 0.321 nan 8.360 nan 0.000 0.458 260 L N -0.531 120.605 121.223 -0.145 0.000 2.554 260 L HA 0.109 4.458 4.340 0.016 0.000 0.226 260 L C 1.314 178.182 176.870 -0.004 0.000 1.137 260 L CA 0.425 55.178 54.840 -0.145 0.000 0.863 260 L CB 0.035 41.913 42.059 -0.302 0.000 0.985 260 L HN 0.376 nan 8.230 nan 0.000 0.451 261 G N 0.107 108.920 108.800 0.022 0.000 2.176 261 G HA2 -0.258 3.712 3.960 0.016 0.000 0.252 261 G HA3 -0.258 3.712 3.960 0.016 0.000 0.252 261 G C 0.253 175.190 174.900 0.060 0.000 1.024 261 G CA -0.206 44.926 45.100 0.053 0.000 0.755 261 G HN 0.102 nan 8.290 nan 0.000 0.507 262 M N 0.383 120.006 119.600 0.038 0.000 2.200 262 M HA 0.208 4.698 4.480 0.016 0.000 0.355 262 M C -0.501 175.833 176.300 0.057 0.000 1.283 262 M CA -2.032 53.290 55.300 0.035 0.000 1.124 262 M CB 0.748 33.342 32.600 -0.009 0.000 1.625 262 M HN 0.043 nan 8.290 nan 0.000 0.463 263 P HA 0.176 nan 4.420 nan 0.000 0.231 263 P C 0.059 177.384 177.300 0.040 0.000 1.168 263 P CA 0.794 63.927 63.100 0.054 0.000 0.779 263 P CB 0.974 32.724 31.700 0.084 0.000 0.844 264 I N -0.166 120.442 120.570 0.062 0.000 2.722 264 I HA 0.352 4.532 4.170 0.016 0.000 0.292 264 I C -1.266 174.879 176.117 0.047 0.000 1.267 264 I CA -1.461 59.853 61.300 0.023 0.000 1.036 264 I CB 2.251 40.248 38.000 -0.006 0.000 1.281 264 I HN -0.255 nan 8.210 nan 0.000 0.423 265 I N 4.398 124.984 120.570 0.026 0.000 3.206 265 I HA 0.689 4.869 4.170 0.016 0.000 0.313 265 I C -0.953 175.187 176.117 0.038 0.000 1.103 265 I CA -0.990 60.342 61.300 0.053 0.000 0.985 265 I CB 2.202 40.254 38.000 0.085 0.000 1.240 265 I HN 0.710 nan 8.210 nan 0.000 0.464 266 M N 1.625 121.291 119.600 0.110 0.000 2.690 266 M HA 0.652 5.142 4.480 0.016 0.000 0.302 266 M C -1.616 174.814 176.300 0.216 0.000 1.234 266 M CA -0.514 54.883 55.300 0.162 0.000 0.853 266 M CB 2.343 35.112 32.600 0.282 0.000 1.748 266 M HN 0.782 nan 8.290 nan 0.000 0.469 267 H N -0.129 118.980 119.070 0.066 0.000 3.026 267 H HA 0.424 4.990 4.556 0.018 0.000 0.352 267 H C -1.994 173.382 175.328 0.081 0.000 1.090 267 H CA -0.528 55.548 56.048 0.047 0.000 1.268 267 H CB 1.684 31.458 29.762 0.020 0.000 1.816 267 H HN 0.769 nan 8.280 nan 0.000 0.518 268 D N 6.066 126.265 120.400 -0.334 0.000 2.453 268 D HA 0.022 4.671 4.640 0.016 0.000 0.223 268 D C 1.129 177.195 176.300 -0.389 0.000 1.183 268 D CA -0.213 53.653 54.000 -0.223 0.000 0.933 268 D CB -0.267 40.417 40.800 -0.192 0.000 1.038 268 D HN 0.521 nan 8.370 nan 0.000 0.513 269 F N 0.883 120.595 119.950 -0.396 0.000 2.293 269 F HA -0.043 4.493 4.527 0.015 0.000 0.300 269 F C 1.242 176.767 175.800 -0.458 0.000 1.086 269 F CA 0.729 58.484 58.000 -0.407 0.000 1.375 269 F CB -0.427 38.379 39.000 -0.323 0.000 1.045 269 F HN 0.171 nan 8.300 nan 0.000 0.516 270 L N 0.517 121.135 121.223 -1.009 0.000 2.202 270 L HA -0.041 4.309 4.340 0.016 0.000 0.205 270 L C 2.656 179.266 176.870 -0.433 0.000 1.083 270 L CA 1.416 55.730 54.840 -0.876 0.000 0.790 270 L CB -0.891 40.648 42.059 -0.868 0.000 0.942 270 L HN 0.366 nan 8.230 nan 0.000 0.452 271 T N -3.062 111.296 114.554 -0.328 0.000 3.014 271 T HA 0.073 4.432 4.350 0.016 0.000 0.263 271 T C 1.792 176.385 174.700 -0.179 0.000 1.078 271 T CA 0.721 62.696 62.100 -0.207 0.000 1.135 271 T CB 0.030 68.804 68.868 -0.157 0.000 0.895 271 T HN 0.240 nan 8.240 nan 0.000 0.480 272 A N 1.561 124.244 122.820 -0.229 0.000 1.903 272 A HA 0.621 4.951 4.320 0.016 0.000 0.213 272 A C 1.486 179.022 177.584 -0.080 0.000 1.185 272 A CA 0.720 52.673 52.037 -0.140 0.000 0.628 272 A CB -0.800 18.086 19.000 -0.190 0.000 0.830 272 A HN 1.434 nan 8.150 nan 0.000 0.446 273 G N -3.154 105.558 108.800 -0.147 0.000 2.539 273 G HA2 0.047 4.016 3.960 0.016 0.000 0.686 273 G HA3 0.047 4.016 3.960 0.016 0.000 0.686 273 G C -0.061 174.830 174.900 -0.015 0.000 1.258 273 G CA -0.226 44.814 45.100 -0.099 0.000 0.846 273 G HN 0.217 nan 8.290 nan 0.000 0.647 274 F N 0.482 120.489 119.950 0.095 0.000 2.234 274 F HA 0.042 4.578 4.527 0.015 0.000 0.299 274 F C 3.050 178.923 175.800 0.122 0.000 1.087 274 F CA 2.211 60.296 58.000 0.143 0.000 1.340 274 F CB -0.226 38.850 39.000 0.127 0.000 1.031 274 F HN 0.537 nan 8.300 nan 0.000 0.500 275 T N -0.438 114.275 114.554 0.264 0.000 2.777 275 T HA -0.137 4.222 4.350 0.016 0.000 0.266 275 T C 2.315 177.093 174.700 0.131 0.000 1.040 275 T CA 1.302 63.504 62.100 0.170 0.000 1.141 275 T CB -0.556 68.383 68.868 0.118 0.000 0.868 275 T HN 0.262 nan 8.240 nan 0.000 0.444 276 A N 1.959 124.853 122.820 0.124 0.000 1.898 276 A HA -0.109 4.220 4.320 0.016 0.000 0.216 276 A C 2.257 179.894 177.584 0.088 0.000 1.181 276 A CA 1.455 53.548 52.037 0.093 0.000 0.620 276 A CB -0.761 18.313 19.000 0.123 0.000 0.819 276 A HN 0.521 nan 8.150 nan 0.000 0.442 277 N N -0.402 118.422 118.700 0.207 0.000 2.120 277 N HA -0.148 4.601 4.740 0.016 0.000 0.188 277 N C 1.587 177.174 175.510 0.128 0.000 1.024 277 N CA 2.052 55.222 53.050 0.200 0.000 0.852 277 N CB -0.160 38.503 38.487 0.294 0.000 1.003 277 N HN 0.421 nan 8.380 nan 0.000 0.424 278 T N -0.167 114.491 114.554 0.174 0.000 2.788 278 T HA -0.073 4.287 4.350 0.016 0.000 0.268 278 T C 1.823 176.579 174.700 0.094 0.000 1.044 278 T CA 1.456 63.645 62.100 0.148 0.000 1.139 278 T CB -0.512 68.461 68.868 0.174 0.000 0.867 278 T HN 0.308 nan 8.240 nan 0.000 0.454 279 T N 2.192 116.789 114.554 0.071 0.000 2.684 279 T HA -0.058 4.301 4.350 0.016 0.000 0.267 279 T C 1.856 176.592 174.700 0.059 0.000 1.036 279 T CA 0.925 63.056 62.100 0.052 0.000 1.148 279 T CB -0.423 68.456 68.868 0.018 0.000 0.863 279 T HN 0.114 nan 8.240 nan 0.000 0.436 280 L N 1.139 122.357 121.223 -0.008 0.000 2.056 280 L HA 0.164 4.513 4.340 0.016 0.000 0.207 280 L C 2.582 179.517 176.870 0.109 0.000 1.078 280 L CA 1.736 56.565 54.840 -0.018 0.000 0.749 280 L CB -0.987 40.915 42.059 -0.261 0.000 0.901 280 L HN 0.215 nan 8.230 nan 0.000 0.433 281 A N -0.639 122.220 122.820 0.065 0.000 1.933 281 A HA -0.177 4.153 4.320 0.016 0.000 0.218 281 A C 2.211 179.829 177.584 0.057 0.000 1.175 281 A CA 1.600 53.671 52.037 0.056 0.000 0.628 281 A CB -0.436 18.587 19.000 0.038 0.000 0.814 281 A HN 0.412 nan 8.150 nan 0.000 0.444 282 K N -1.478 118.970 120.400 0.080 0.000 2.057 282 K HA -0.176 4.154 4.320 0.016 0.000 0.206 282 K C 1.781 178.428 176.600 0.077 0.000 1.050 282 K CA 1.317 57.639 56.287 0.059 0.000 0.935 282 K CB -0.558 31.982 32.500 0.066 0.000 0.715 282 K HN 0.755 nan 8.250 nan 0.000 0.439 283 W N 1.822 123.108 121.300 -0.025 0.000 2.358 283 W HA -0.254 4.411 4.660 0.007 0.000 0.303 283 W C 2.102 178.620 176.519 -0.003 0.000 1.208 283 W CA 1.334 58.670 57.345 -0.014 0.000 1.274 283 W CB -0.400 29.048 29.460 -0.020 0.000 1.138 283 W HN 0.022 nan 8.180 nan 0.000 0.515 284 C N 0.110 119.511 119.300 0.168 0.000 2.413 284 C HA -0.168 4.301 4.460 0.016 0.000 0.277 284 C C 2.717 177.637 174.990 -0.115 0.000 1.265 284 C CA 1.494 60.530 59.018 0.029 0.000 1.752 284 C CB -1.532 26.310 27.740 0.169 0.000 1.998 284 C HN 0.437 nan 8.230 nan 0.000 0.489 285 R N 1.339 121.749 120.500 -0.151 0.000 2.081 285 R HA -0.093 4.257 4.340 0.016 0.000 0.235 285 R C 1.547 177.739 176.300 -0.179 0.000 1.131 285 R CA 1.815 57.786 56.100 -0.216 0.000 0.960 285 R CB -0.552 29.640 30.300 -0.180 0.000 0.856 285 R HN 0.427 nan 8.270 nan 0.000 0.436 286 D N -0.471 119.796 120.400 -0.222 0.000 2.317 286 D HA -0.026 4.623 4.640 0.016 0.000 0.211 286 D C 0.445 176.555 176.300 -0.315 0.000 0.966 286 D CA 0.759 54.622 54.000 -0.229 0.000 0.876 286 D CB 0.093 40.769 40.800 -0.208 0.000 0.927 286 D HN 0.311 nan 8.370 nan 0.000 0.519 287 N N -0.706 117.706 118.700 -0.480 0.000 2.159 287 N HA 0.096 4.845 4.740 0.016 0.000 0.217 287 N C 0.838 176.167 175.510 -0.300 0.000 1.223 287 N CA 0.350 53.078 53.050 -0.537 0.000 0.896 287 N CB 1.828 39.601 38.487 -1.190 0.000 1.064 287 N HN 0.047 nan 8.380 nan 0.000 0.518 288 G N 1.311 110.033 108.800 -0.130 0.000 2.221 288 G HA2 -0.246 3.723 3.960 0.016 0.000 0.265 288 G HA3 -0.246 3.723 3.960 0.016 0.000 0.265 288 G C -0.171 174.704 174.900 -0.042 0.000 1.041 288 G CA 0.262 45.377 45.100 0.024 0.000 0.807 288 G HN 0.155 nan 8.290 nan 0.000 0.502 289 V N 0.909 120.828 119.914 0.008 0.000 2.435 289 V HA 0.579 4.709 4.120 0.016 0.000 0.290 289 V C 1.012 177.166 176.094 0.099 0.000 1.030 289 V CA -0.901 61.421 62.300 0.037 0.000 0.881 289 V CB 1.729 33.641 31.823 0.148 0.000 0.983 289 V HN 0.340 nan 8.190 nan 0.000 0.445 290 L N 4.556 125.751 121.223 -0.047 0.000 2.436 290 L HA 0.380 4.729 4.340 0.016 0.000 0.265 290 L C -0.395 176.439 176.870 -0.060 0.000 1.168 290 L CA -0.250 54.553 54.840 -0.061 0.000 0.815 290 L CB 0.763 42.715 42.059 -0.179 0.000 1.109 290 L HN 0.437 nan 8.230 nan 0.000 0.462 291 L N 2.469 123.630 121.223 -0.104 0.000 2.342 291 L HA 0.346 4.695 4.340 0.016 0.000 0.276 291 L C -0.616 176.081 176.870 -0.289 0.000 0.997 291 L CA -0.251 54.516 54.840 -0.122 0.000 0.838 291 L CB 0.986 43.028 42.059 -0.029 0.000 1.224 291 L HN 0.475 nan 8.230 nan 0.000 0.416 292 H N 5.440 124.227 119.070 -0.471 0.000 2.527 292 H HA 0.565 5.130 4.556 0.015 0.000 0.321 292 H C -0.874 174.335 175.328 -0.199 0.000 1.087 292 H CA -0.480 55.241 56.048 -0.544 0.000 1.337 292 H CB 0.778 29.933 29.762 -1.011 0.000 1.440 292 H HN 0.501 nan 8.280 nan 0.000 0.490 293 I N 5.865 126.064 120.570 -0.618 0.000 2.339 293 I HA 0.107 4.286 4.170 0.016 0.000 0.290 293 I C 0.130 176.033 176.117 -0.356 0.000 0.994 293 I CA -0.423 60.664 61.300 -0.354 0.000 1.191 293 I CB 0.832 38.617 38.000 -0.358 0.000 1.343 293 I HN 0.723 nan 8.210 nan 0.000 0.458 294 H N 7.291 126.239 119.070 -0.203 0.000 2.502 294 H HA 0.289 4.855 4.556 0.016 0.000 0.327 294 H C 0.223 175.527 175.328 -0.041 0.000 1.099 294 H CA -0.399 55.497 56.048 -0.252 0.000 1.323 294 H CB 1.261 30.931 29.762 -0.153 0.000 1.450 294 H HN 0.505 nan 8.280 nan 0.000 0.502 295 R N 2.953 123.266 120.500 -0.312 0.000 2.555 295 R HA 0.374 4.723 4.340 0.016 0.000 0.272 295 R C 0.516 176.843 176.300 0.045 0.000 1.089 295 R CA -0.247 55.876 56.100 0.038 0.000 1.126 295 R CB -0.094 30.148 30.300 -0.096 0.000 1.250 295 R HN 0.376 nan 8.270 nan 0.000 0.551 296 A N 1.460 124.400 122.820 0.198 0.000 2.580 296 A HA 0.101 4.430 4.320 0.016 0.000 0.244 296 A C 0.930 178.526 177.584 0.018 0.000 1.045 296 A CA 0.937 53.087 52.037 0.187 0.000 0.761 296 A CB -0.279 18.812 19.000 0.152 0.000 0.962 296 A HN 0.842 nan 8.150 nan 0.000 0.512 297 M N 0.568 120.178 119.600 0.017 0.000 3.035 297 M HA -0.280 4.210 4.480 0.016 0.000 0.218 297 M C 0.977 177.228 176.300 -0.082 0.000 0.567 297 M CA 1.791 57.053 55.300 -0.063 0.000 0.833 297 M CB -2.039 30.498 32.600 -0.105 0.000 2.966 297 M HN 1.254 nan 8.290 nan 0.000 0.300 298 H N -0.757 118.260 119.070 -0.089 0.000 2.422 298 H HA 0.262 4.828 4.556 0.016 0.000 0.298 298 H C 1.697 177.011 175.328 -0.022 0.000 1.098 298 H CA 1.892 57.917 56.048 -0.038 0.000 1.315 298 H CB -0.423 29.373 29.762 0.057 0.000 1.382 298 H HN 0.491 nan 8.280 nan 0.000 0.523 299 A N 1.120 123.422 122.820 -0.864 0.000 2.119 299 A HA 0.026 4.355 4.320 0.016 0.000 0.217 299 A C 2.437 179.877 177.584 -0.240 0.000 1.153 299 A CA 0.914 52.594 52.037 -0.594 0.000 0.692 299 A CB -0.632 18.031 19.000 -0.561 0.000 0.799 299 A HN 0.352 nan 8.150 nan 0.000 0.458 300 V N -0.181 119.627 119.914 -0.177 0.000 2.594 300 V HA -0.244 3.885 4.120 0.016 0.000 0.253 300 V C 2.163 178.226 176.094 -0.052 0.000 1.069 300 V CA 2.098 64.345 62.300 -0.089 0.000 1.082 300 V CB -0.529 31.250 31.823 -0.074 0.000 0.680 300 V HN 0.618 nan 8.190 nan 0.000 0.469 301 I N 0.342 120.876 120.570 -0.061 0.000 3.172 301 I HA 0.013 4.193 4.170 0.016 0.000 0.278 301 I C 1.669 177.789 176.117 0.005 0.000 1.174 301 I CA 0.970 62.257 61.300 -0.023 0.000 1.445 301 I CB -0.021 37.964 38.000 -0.026 0.000 1.175 301 I HN 0.443 nan 8.210 nan 0.000 0.447 302 D N -0.240 120.152 120.400 -0.013 0.000 2.433 302 D HA -0.030 4.619 4.640 0.016 0.000 0.211 302 D C 1.785 178.080 176.300 -0.009 0.000 1.114 302 D CA -0.063 53.942 54.000 0.009 0.000 0.837 302 D CB 0.002 40.840 40.800 0.063 0.000 0.984 302 D HN 0.006 nan 8.370 nan 0.000 0.505 303 R N 0.154 120.643 120.500 -0.018 0.000 2.062 303 R HA 0.038 4.388 4.340 0.016 0.000 0.226 303 R C 0.410 176.739 176.300 0.050 0.000 1.125 303 R CA 0.976 57.074 56.100 -0.004 0.000 0.966 303 R CB -0.003 30.277 30.300 -0.033 0.000 0.861 303 R HN 0.019 nan 8.270 nan 0.000 0.433 304 Q N 0.897 120.739 119.800 0.070 0.000 2.261 304 Q HA 0.080 4.429 4.340 0.016 0.000 0.252 304 Q C 0.266 176.347 176.000 0.135 0.000 0.915 304 Q CA -0.015 55.845 55.803 0.096 0.000 0.915 304 Q CB 1.474 30.271 28.738 0.099 0.000 1.204 304 Q HN 0.456 nan 8.270 nan 0.000 0.421 305 R N 0.822 121.405 120.500 0.138 0.000 2.310 305 R HA 0.012 4.362 4.340 0.016 0.000 0.202 305 R C 0.798 177.190 176.300 0.154 0.000 0.933 305 R CA 0.607 56.807 56.100 0.167 0.000 1.054 305 R CB 0.000 30.401 30.300 0.168 0.000 0.985 305 R HN 0.467 nan 8.270 nan 0.000 0.489 306 N N 0.237 119.026 118.700 0.147 0.000 2.405 306 N HA -0.097 4.653 4.740 0.016 0.000 0.175 306 N C -0.397 175.253 175.510 0.234 0.000 1.051 306 N CA 0.462 53.601 53.050 0.148 0.000 0.899 306 N CB 0.086 38.643 38.487 0.117 0.000 1.000 306 N HN 0.385 nan 8.380 nan 0.000 0.451 307 H N -1.228 117.930 119.070 0.147 0.000 3.026 307 H HA 0.561 5.126 4.556 0.016 0.000 0.352 307 H C -0.007 175.454 175.328 0.222 0.000 1.090 307 H CA 0.404 56.577 56.048 0.207 0.000 1.268 307 H CB 1.456 31.322 29.762 0.173 0.000 1.816 307 H HN 0.359 nan 8.280 nan 0.000 0.518 308 G N 2.566 111.395 108.800 0.049 0.000 2.250 308 G HA2 0.016 3.986 3.960 0.016 0.000 0.252 308 G HA3 0.016 3.986 3.960 0.016 0.000 0.252 308 G C -1.609 173.354 174.900 0.106 0.000 1.325 308 G CA -0.348 44.788 45.100 0.060 0.000 1.091 308 G HN 0.627 nan 8.290 nan 0.000 0.476 309 I N 1.003 121.602 120.570 0.048 0.000 2.498 309 I HA 0.340 4.519 4.170 0.016 0.000 0.290 309 I C 0.185 176.365 176.117 0.105 0.000 1.032 309 I CA -0.904 60.439 61.300 0.071 0.000 1.073 309 I CB 1.988 39.987 38.000 -0.001 0.000 1.251 309 I HN 0.654 nan 8.210 nan 0.000 0.426 310 H N 4.814 123.929 119.070 0.074 0.000 2.790 310 H HA 0.007 4.572 4.556 0.016 0.000 0.358 310 H C 0.436 175.826 175.328 0.103 0.000 1.103 310 H CA 0.575 56.695 56.048 0.121 0.000 1.426 310 H CB 1.076 30.913 29.762 0.124 0.000 1.424 310 H HN 0.648 nan 8.280 nan 0.000 0.599 311 F N 5.176 124.908 119.950 -0.362 0.000 2.202 311 F HA -0.204 4.333 4.527 0.016 0.000 0.301 311 F C 2.653 178.378 175.800 -0.126 0.000 1.082 311 F CA 1.753 59.619 58.000 -0.223 0.000 1.313 311 F CB -0.123 38.633 39.000 -0.408 0.000 1.024 311 F HN 0.662 nan 8.300 nan 0.000 0.495 312 R N -0.162 120.386 120.500 0.080 0.000 2.189 312 R HA -0.087 4.262 4.340 0.016 0.000 0.223 312 R C 1.661 177.947 176.300 -0.023 0.000 1.092 312 R CA 1.715 57.827 56.100 0.020 0.000 0.989 312 R CB -1.055 29.477 30.300 0.388 0.000 0.876 312 R HN 0.315 nan 8.270 nan 0.000 0.457 313 V N 1.744 121.665 119.914 0.011 0.000 2.379 313 V HA -0.155 3.974 4.120 0.016 0.000 0.245 313 V C 2.465 178.540 176.094 -0.031 0.000 1.044 313 V CA 1.343 63.658 62.300 0.026 0.000 1.036 313 V CB -0.340 31.497 31.823 0.022 0.000 0.664 313 V HN 0.264 nan 8.190 nan 0.000 0.453 314 L N 0.237 121.369 121.223 -0.152 0.000 2.093 314 L HA -0.126 4.224 4.340 0.016 0.000 0.208 314 L C 2.738 179.464 176.870 -0.241 0.000 1.085 314 L CA 1.459 56.245 54.840 -0.091 0.000 0.755 314 L CB -0.829 41.184 42.059 -0.076 0.000 0.904 314 L HN 0.359 nan 8.230 nan 0.000 0.435 315 A N 0.300 122.727 122.820 -0.656 0.000 1.877 315 A HA -0.207 4.122 4.320 0.016 0.000 0.216 315 A C 2.355 179.814 177.584 -0.208 0.000 1.186 315 A CA 1.602 53.321 52.037 -0.530 0.000 0.620 315 A CB -0.323 18.315 19.000 -0.603 0.000 0.822 315 A HN 0.294 nan 8.150 nan 0.000 0.443 316 K N -0.774 119.596 120.400 -0.051 0.000 2.026 316 K HA -0.160 4.170 4.320 0.016 0.000 0.208 316 K C 2.097 178.647 176.600 -0.083 0.000 1.048 316 K CA 1.518 57.885 56.287 0.133 0.000 0.929 316 K CB -0.494 32.207 32.500 0.335 0.000 0.713 316 K HN 0.566 nan 8.250 nan 0.000 0.439 317 C N 1.111 120.351 119.300 -0.100 0.000 2.425 317 C HA -0.084 4.385 4.460 0.016 0.000 0.277 317 C C 2.496 177.424 174.990 -0.104 0.000 1.280 317 C CA 0.310 59.201 59.018 -0.212 0.000 1.744 317 C CB -0.769 26.895 27.740 -0.127 0.000 1.989 317 C HN 0.487 nan 8.230 nan 0.000 0.491 318 L N 1.573 122.777 121.223 -0.031 0.000 2.056 318 L HA -0.096 4.253 4.340 0.016 0.000 0.207 318 L C 2.727 179.468 176.870 -0.216 0.000 1.078 318 L CA 1.899 56.642 54.840 -0.162 0.000 0.749 318 L CB -0.993 40.723 42.059 -0.573 0.000 0.901 318 L HN 0.363 nan 8.230 nan 0.000 0.433 319 R N -0.183 120.162 120.500 -0.258 0.000 2.120 319 R HA -0.157 4.193 4.340 0.016 0.000 0.234 319 R C 2.293 178.438 176.300 -0.257 0.000 1.123 319 R CA 1.406 57.318 56.100 -0.314 0.000 0.975 319 R CB -0.259 29.717 30.300 -0.541 0.000 0.866 319 R HN 0.423 nan 8.270 nan 0.000 0.446 320 L N -0.494 120.549 121.223 -0.300 0.000 2.023 320 L HA -0.083 4.266 4.340 0.016 0.000 0.205 320 L C 2.617 179.373 176.870 -0.190 0.000 1.073 320 L CA 1.490 56.053 54.840 -0.463 0.000 0.745 320 L CB -0.649 40.718 42.059 -1.153 0.000 0.900 320 L HN 0.286 nan 8.230 nan 0.000 0.435 321 S N -0.816 114.830 115.700 -0.089 0.000 2.356 321 S HA 0.005 4.484 4.470 0.016 0.000 0.223 321 S C 0.836 175.486 174.600 0.083 0.000 1.032 321 S CA 1.130 59.406 58.200 0.127 0.000 1.005 321 S CB -0.238 63.148 63.200 0.309 0.000 0.867 321 S HN 0.607 nan 8.310 nan 0.000 0.449 322 G N -1.575 107.219 108.800 -0.010 0.000 2.873 322 G HA2 0.427 4.397 3.960 0.016 0.000 0.507 322 G HA3 0.427 4.397 3.960 0.016 0.000 0.507 322 G C -0.386 174.462 174.900 -0.086 0.000 1.440 322 G CA -0.429 44.645 45.100 -0.043 0.000 1.016 322 G HN 0.957 nan 8.290 nan 0.000 0.615 323 G N 0.610 109.335 108.800 -0.125 0.000 2.733 323 G HA2 0.594 4.563 3.960 0.016 0.000 0.297 323 G HA3 0.594 4.563 3.960 0.016 0.000 0.297 323 G C -0.149 174.675 174.900 -0.126 0.000 1.452 323 G CA 0.135 45.147 45.100 -0.147 0.000 0.940 323 G HN 0.328 nan 8.290 nan 0.000 0.547 324 D N -0.232 120.100 120.400 -0.113 0.000 2.216 324 D HA 0.071 4.721 4.640 0.016 0.000 0.208 324 D C 0.451 176.793 176.300 0.070 0.000 0.960 324 D CA 1.075 55.049 54.000 -0.043 0.000 0.861 324 D CB 0.286 41.054 40.800 -0.052 0.000 0.985 324 D HN 0.586 nan 8.370 nan 0.000 0.493 325 H N -0.768 118.193 119.070 -0.182 0.000 2.670 325 H HA 0.565 5.132 4.556 0.017 0.000 0.361 325 H C -0.972 174.179 175.328 -0.295 0.000 1.169 325 H CA -1.087 54.834 56.048 -0.213 0.000 1.198 325 H CB 2.596 32.241 29.762 -0.196 0.000 1.700 325 H HN -0.120 nan 8.280 nan 0.000 0.542 326 L N 1.588 122.750 121.223 -0.102 0.000 2.505 326 L HA 0.199 4.549 4.340 0.016 0.000 0.266 326 L C -0.882 175.964 176.870 -0.041 0.000 0.954 326 L CA -0.369 54.391 54.840 -0.132 0.000 0.852 326 L CB 1.486 43.463 42.059 -0.137 0.000 1.282 326 L HN 0.719 nan 8.230 nan 0.000 0.403 327 H N 2.693 121.629 119.070 -0.223 0.000 3.001 327 H HA 0.158 4.724 4.556 0.016 0.000 0.334 327 H C 0.293 175.507 175.328 -0.190 0.000 1.034 327 H CA 0.851 56.768 56.048 -0.218 0.000 1.420 327 H CB 0.941 30.512 29.762 -0.318 0.000 1.405 327 H HN 0.773 nan 8.280 nan 0.000 0.593 328 S N 1.721 117.385 115.700 -0.059 0.000 2.666 328 S HA 0.305 4.784 4.470 0.016 0.000 0.239 328 S C 0.978 175.646 174.600 0.113 0.000 1.031 328 S CA 0.036 58.314 58.200 0.130 0.000 1.015 328 S CB 1.131 64.498 63.200 0.278 0.000 0.981 328 S HN 1.093 nan 8.310 nan 0.000 0.547 329 G N 1.359 110.126 108.800 -0.055 0.000 2.756 329 G HA2 -0.109 3.861 3.960 0.016 0.000 0.678 329 G HA3 -0.109 3.861 3.960 0.016 0.000 0.678 329 G C 0.303 175.231 174.900 0.047 0.000 1.349 329 G CA 0.196 45.295 45.100 -0.001 0.000 0.847 329 G HN 0.987 nan 8.290 nan 0.000 0.548 330 T N -3.464 111.122 114.554 0.053 0.000 2.955 330 T HA 0.441 4.801 4.350 0.016 0.000 0.251 330 T C 1.853 176.630 174.700 0.127 0.000 1.002 330 T CA 1.377 63.526 62.100 0.080 0.000 0.970 330 T CB 0.437 69.251 68.868 -0.090 0.000 1.091 330 T HN 2.267 nan 8.240 nan 0.000 0.495 331 V N 0.837 120.795 119.914 0.072 0.000 0.449 331 V HA -0.330 3.799 4.120 0.016 0.000 0.092 331 V C 2.072 178.159 176.094 -0.012 0.000 2.531 331 V CA 2.000 64.317 62.300 0.028 0.000 3.708 331 V CB -1.935 29.893 31.823 0.009 0.000 0.981 331 V HN 0.721 nan 8.190 nan 0.000 1.031 332 V N -1.521 118.355 119.914 -0.064 0.000 3.650 332 V HA 0.671 4.800 4.120 0.016 0.000 0.271 332 V C 1.295 177.231 176.094 -0.264 0.000 1.281 332 V CA 1.336 63.555 62.300 -0.136 0.000 1.120 332 V CB 0.047 31.776 31.823 -0.157 0.000 0.856 332 V HN 0.867 nan 8.190 nan 0.000 0.443 333 G N 1.415 110.071 108.800 -0.240 0.000 2.531 333 G HA2 0.266 4.236 3.960 0.016 0.000 0.253 333 G HA3 0.266 4.236 3.960 0.016 0.000 0.253 333 G C 0.747 175.597 174.900 -0.084 0.000 1.439 333 G CA 0.067 45.030 45.100 -0.228 0.000 1.056 333 G HN 0.495 nan 8.290 nan 0.000 0.555 334 K N -1.194 119.177 120.400 -0.049 0.000 2.366 334 K HA 0.182 4.512 4.320 0.016 0.000 0.198 334 K C 0.255 176.856 176.600 0.002 0.000 1.044 334 K CA 0.374 56.659 56.287 -0.004 0.000 0.973 334 K CB -0.208 32.298 32.500 0.011 0.000 0.767 334 K HN 0.210 nan 8.250 nan 0.000 0.475 335 L N 1.547 122.766 121.223 -0.007 0.000 2.330 335 L HA 0.335 4.685 4.340 0.016 0.000 0.271 335 L C -0.159 176.718 176.870 0.012 0.000 1.013 335 L CA -1.108 53.736 54.840 0.007 0.000 0.816 335 L CB 1.840 43.910 42.059 0.017 0.000 1.287 335 L HN 0.083 nan 8.230 nan 0.000 0.435 336 E N 0.578 120.792 120.200 0.022 0.000 2.360 336 E HA 0.468 4.828 4.350 0.016 0.000 0.269 336 E C -0.473 176.161 176.600 0.057 0.000 1.022 336 E CA -0.155 56.266 56.400 0.035 0.000 0.887 336 E CB 0.905 30.626 29.700 0.034 0.000 0.990 336 E HN 0.738 nan 8.360 nan 0.000 0.426 337 G N 3.720 112.560 108.800 0.067 0.000 2.552 337 G HA2 0.112 4.082 3.960 0.016 0.000 0.288 337 G HA3 0.112 4.082 3.960 0.016 0.000 0.288 337 G C -1.550 173.400 174.900 0.084 0.000 1.358 337 G CA -0.846 44.315 45.100 0.102 0.000 1.305 337 G HN 0.610 nan 8.290 nan 0.000 0.602 338 D N 1.567 122.034 120.400 0.113 0.000 2.351 338 D HA 0.218 4.867 4.640 0.016 0.000 0.251 338 D C 1.477 177.791 176.300 0.023 0.000 1.137 338 D CA -0.325 53.724 54.000 0.081 0.000 0.879 338 D CB 1.542 42.419 40.800 0.128 0.000 1.181 338 D HN 0.351 nan 8.370 nan 0.000 0.448 339 K N 3.467 123.859 120.400 -0.013 0.000 2.026 339 K HA -0.141 4.188 4.320 0.016 0.000 0.208 339 K C 1.757 178.291 176.600 -0.110 0.000 1.048 339 K CA 1.585 57.826 56.287 -0.076 0.000 0.929 339 K CB -0.224 32.237 32.500 -0.065 0.000 0.713 339 K HN 0.457 nan 8.250 nan 0.000 0.439 340 A N 0.193 122.974 122.820 -0.065 0.000 1.877 340 A HA -0.153 4.177 4.320 0.016 0.000 0.216 340 A C 2.339 179.875 177.584 -0.080 0.000 1.186 340 A CA 2.127 54.122 52.037 -0.071 0.000 0.620 340 A CB -1.088 17.890 19.000 -0.037 0.000 0.822 340 A HN 0.402 nan 8.150 nan 0.000 0.443 341 S N -0.864 114.822 115.700 -0.023 0.000 2.359 341 S HA -0.145 4.335 4.470 0.016 0.000 0.224 341 S C 2.123 176.569 174.600 -0.257 0.000 1.035 341 S CA 2.000 60.222 58.200 0.037 0.000 1.018 341 S CB -0.486 62.873 63.200 0.267 0.000 0.876 341 S HN 0.711 nan 8.310 nan 0.000 0.448 342 T N 2.620 116.907 114.554 -0.444 0.000 2.746 342 T HA 0.013 4.372 4.350 0.016 0.000 0.267 342 T C 1.732 175.996 174.700 -0.728 0.000 1.039 342 T CA 1.060 62.569 62.100 -0.985 0.000 1.142 342 T CB -0.374 68.239 68.868 -0.425 0.000 0.866 342 T HN 0.276 nan 8.240 nan 0.000 0.444 343 L N 0.625 121.614 121.223 -0.391 0.000 2.131 343 L HA -0.032 4.317 4.340 0.016 0.000 0.210 343 L C 2.942 179.705 176.870 -0.179 0.000 1.092 343 L CA 1.259 55.941 54.840 -0.263 0.000 0.759 343 L CB -0.972 40.966 42.059 -0.202 0.000 0.903 343 L HN 0.353 nan 8.230 nan 0.000 0.435 344 G N 1.024 109.725 108.800 -0.164 0.000 2.433 344 G HA2 -0.305 3.664 3.960 0.016 0.000 0.216 344 G HA3 -0.305 3.664 3.960 0.016 0.000 0.216 344 G C 1.274 176.228 174.900 0.090 0.000 1.186 344 G CA 0.966 46.049 45.100 -0.028 0.000 0.779 344 G HN 0.480 nan 8.290 nan 0.000 0.543 345 F N 0.459 120.498 119.950 0.148 0.000 2.615 345 F HA 0.310 4.847 4.527 0.016 0.000 0.297 345 F C 2.093 177.984 175.800 0.152 0.000 1.124 345 F CA -0.235 57.870 58.000 0.174 0.000 1.451 345 F CB -0.757 38.394 39.000 0.252 0.000 1.103 345 F HN -0.016 nan 8.300 nan 0.000 0.569 346 V N 1.196 121.232 119.914 0.203 0.000 2.358 346 V HA -0.241 3.889 4.120 0.016 0.000 0.246 346 V C 2.072 178.244 176.094 0.130 0.000 1.047 346 V CA 2.271 64.689 62.300 0.198 0.000 1.035 346 V CB -0.640 31.244 31.823 0.102 0.000 0.658 346 V HN 0.227 nan 8.190 nan 0.000 0.452 347 D N 0.014 120.469 120.400 0.091 0.000 2.144 347 D HA -0.102 4.548 4.640 0.016 0.000 0.199 347 D C 2.108 178.483 176.300 0.124 0.000 0.984 347 D CA 1.094 55.145 54.000 0.085 0.000 0.834 347 D CB -0.218 40.622 40.800 0.066 0.000 0.955 347 D HN 0.328 nan 8.370 nan 0.000 0.465 348 L N 0.469 121.806 121.223 0.191 0.000 2.131 348 L HA -0.100 4.249 4.340 0.016 0.000 0.210 348 L C 2.397 179.326 176.870 0.097 0.000 1.092 348 L CA 0.888 55.891 54.840 0.272 0.000 0.759 348 L CB -0.396 41.863 42.059 0.334 0.000 0.903 348 L HN 0.159 nan 8.230 nan 0.000 0.435 349 M N -2.629 116.987 119.600 0.025 0.000 2.502 349 M HA 0.053 4.543 4.480 0.016 0.000 0.243 349 M C 1.907 178.080 176.300 -0.210 0.000 1.130 349 M CA 1.044 56.251 55.300 -0.156 0.000 1.055 349 M CB 0.159 32.733 32.600 -0.043 0.000 1.457 349 M HN -0.002 nan 8.290 nan 0.000 0.488 350 R N 0.417 120.851 120.500 -0.111 0.000 2.164 350 R HA 0.267 4.616 4.340 0.016 0.000 0.198 350 R C 0.368 176.614 176.300 -0.090 0.000 1.028 350 R CA 0.203 56.251 56.100 -0.086 0.000 1.083 350 R CB 0.498 30.796 30.300 -0.004 0.000 1.026 350 R HN 0.335 nan 8.270 nan 0.000 0.514 351 E N 0.503 120.682 120.200 -0.035 0.000 2.322 351 E HA 0.002 4.361 4.350 0.016 0.000 0.257 351 E C -0.078 176.577 176.600 0.091 0.000 1.155 351 E CA 0.154 56.580 56.400 0.043 0.000 0.936 351 E CB 1.060 30.820 29.700 0.100 0.000 1.130 351 E HN 0.012 nan 8.360 nan 0.000 0.465 352 D N -1.126 119.384 120.400 0.182 0.000 2.355 352 D HA -0.073 4.576 4.640 0.016 0.000 0.206 352 D C -0.329 176.216 176.300 0.409 0.000 1.010 352 D CA 0.574 54.747 54.000 0.289 0.000 0.875 352 D CB 0.462 41.381 40.800 0.198 0.000 0.966 352 D HN 0.278 nan 8.370 nan 0.000 0.512 353 H N -0.251 118.951 119.070 0.220 0.000 3.017 353 H HA 0.367 4.932 4.556 0.016 0.000 0.340 353 H C -1.682 173.733 175.328 0.145 0.000 1.014 353 H CA -0.635 55.509 56.048 0.161 0.000 1.341 353 H CB 0.547 30.367 29.762 0.097 0.000 1.739 353 H HN -0.135 nan 8.280 nan 0.000 0.506 354 I N 4.795 125.190 120.570 -0.292 0.000 2.439 354 I HA 0.123 4.303 4.170 0.016 0.000 0.285 354 I C 0.185 176.149 176.117 -0.256 0.000 1.021 354 I CA -0.546 60.676 61.300 -0.131 0.000 1.091 354 I CB 1.608 39.640 38.000 0.053 0.000 1.242 354 I HN 0.390 nan 8.210 nan 0.000 0.439 355 E N 3.978 124.093 120.200 -0.142 0.000 2.392 355 E HA 0.333 4.692 4.350 0.016 0.000 0.264 355 E C 0.148 176.726 176.600 -0.036 0.000 1.024 355 E CA -0.213 56.150 56.400 -0.061 0.000 0.903 355 E CB 1.140 30.866 29.700 0.043 0.000 0.963 355 E HN 0.664 nan 8.360 nan 0.000 0.432 356 A N 2.950 125.756 122.820 -0.023 0.000 2.565 356 A HA 0.025 4.355 4.320 0.016 0.000 0.237 356 A C 0.115 177.657 177.584 -0.069 0.000 1.053 356 A CA 0.398 52.412 52.037 -0.038 0.000 0.755 356 A CB 0.113 19.093 19.000 -0.033 0.000 0.980 356 A HN 0.498 nan 8.150 nan 0.000 0.506 357 D N 1.035 121.369 120.400 -0.111 0.000 2.312 357 D HA 0.185 4.834 4.640 0.016 0.000 0.229 357 D C 0.801 176.983 176.300 -0.197 0.000 1.337 357 D CA -0.528 53.398 54.000 -0.124 0.000 0.964 357 D CB 0.477 41.232 40.800 -0.076 0.000 1.456 357 D HN 0.388 nan 8.370 nan 0.000 0.547 358 R N 1.024 121.361 120.500 -0.271 0.000 2.189 358 R HA -0.046 4.303 4.340 0.016 0.000 0.223 358 R C 1.728 177.872 176.300 -0.259 0.000 1.092 358 R CA 1.045 56.901 56.100 -0.406 0.000 0.989 358 R CB -0.386 29.649 30.300 -0.442 0.000 0.876 358 R HN 0.491 nan 8.270 nan 0.000 0.457 359 S N 0.184 115.787 115.700 -0.161 0.000 2.481 359 S HA -0.013 4.467 4.470 0.016 0.000 0.231 359 S C 1.553 176.101 174.600 -0.086 0.000 0.996 359 S CA 0.481 58.618 58.200 -0.104 0.000 0.942 359 S CB 0.052 63.206 63.200 -0.077 0.000 0.768 359 S HN 0.252 nan 8.310 nan 0.000 0.520 360 R N 0.110 120.551 120.500 -0.097 0.000 2.543 360 R HA 0.318 4.667 4.340 0.016 0.000 0.323 360 R C 1.146 177.413 176.300 -0.056 0.000 1.002 360 R CA 0.336 56.395 56.100 -0.068 0.000 1.106 360 R CB 0.504 30.767 30.300 -0.062 0.000 1.280 360 R HN 0.523 nan 8.270 nan 0.000 0.549 361 G N 1.061 109.793 108.800 -0.114 0.000 2.143 361 G HA2 -0.249 3.720 3.960 0.016 0.000 0.249 361 G HA3 -0.249 3.720 3.960 0.016 0.000 0.249 361 G C 0.123 175.003 174.900 -0.032 0.000 0.981 361 G CA 0.093 45.135 45.100 -0.097 0.000 0.665 361 G HN 0.143 nan 8.290 nan 0.000 0.528 362 V N 1.618 121.479 119.914 -0.087 0.000 2.339 362 V HA 0.455 4.584 4.120 0.016 0.000 0.261 362 V C 1.373 177.397 176.094 -0.117 0.000 1.058 362 V CA -0.295 62.004 62.300 -0.002 0.000 0.897 362 V CB 0.280 32.109 31.823 0.011 0.000 1.052 362 V HN 0.216 nan 8.190 nan 0.000 0.480 363 F N 3.397 123.195 119.950 -0.253 0.000 2.293 363 F HA 0.217 4.753 4.527 0.016 0.000 0.297 363 F C 0.738 176.215 175.800 -0.539 0.000 1.089 363 F CA 0.851 58.560 58.000 -0.486 0.000 1.377 363 F CB -0.018 38.510 39.000 -0.787 0.000 1.051 363 F HN 0.311 nan 8.300 nan 0.000 0.511 364 F N -1.199 118.855 119.950 0.174 0.000 2.546 364 F HA 0.383 4.920 4.527 0.016 0.000 0.320 364 F C 0.445 176.248 175.800 0.004 0.000 1.076 364 F CA -1.725 56.325 58.000 0.083 0.000 0.928 364 F CB 0.691 39.731 39.000 0.066 0.000 1.189 364 F HN -0.526 nan 8.300 nan 0.000 0.465 365 T N 1.921 116.572 114.554 0.163 0.000 2.853 365 T HA 0.220 4.580 4.350 0.016 0.000 0.298 365 T C -0.375 174.301 174.700 -0.041 0.000 0.978 365 T CA -0.004 62.098 62.100 0.003 0.000 1.152 365 T CB 0.472 69.332 68.868 -0.015 0.000 0.914 365 T HN 0.419 nan 8.240 nan 0.000 0.539 366 Q N 2.840 122.560 119.800 -0.133 0.000 2.331 366 Q HA 0.330 4.679 4.340 0.016 0.000 0.267 366 Q C -1.220 174.612 176.000 -0.280 0.000 1.006 366 Q CA -0.509 55.167 55.803 -0.212 0.000 0.818 366 Q CB 1.100 29.736 28.738 -0.169 0.000 1.276 366 Q HN 0.525 nan 8.270 nan 0.000 0.450 367 D N 2.690 122.916 120.400 -0.291 0.000 2.252 367 D HA 0.248 4.898 4.640 0.016 0.000 0.245 367 D C -0.357 175.745 176.300 -0.329 0.000 1.009 367 D CA -0.169 53.750 54.000 -0.136 0.000 0.870 367 D CB 0.937 41.749 40.800 0.020 0.000 1.251 367 D HN 0.751 nan 8.370 nan 0.000 0.460 368 W N 0.312 121.641 121.300 0.049 0.000 2.714 368 W HA 0.300 4.969 4.660 0.015 0.000 0.353 368 W C 0.958 177.492 176.519 0.024 0.000 0.999 368 W CA -0.321 57.035 57.345 0.019 0.000 1.629 368 W CB 0.402 29.864 29.460 0.004 0.000 1.106 368 W HN 0.580 nan 8.180 nan 0.000 0.545 369 A N 0.779 123.722 122.820 0.204 0.000 2.704 369 A HA -0.237 4.092 4.320 0.016 0.000 0.299 369 A C 1.243 178.909 177.584 0.137 0.000 1.507 369 A CA 1.268 53.389 52.037 0.138 0.000 0.776 369 A CB -1.874 17.185 19.000 0.099 0.000 1.027 369 A HN 0.701 nan 8.150 nan 0.000 0.475 370 S N -3.383 112.408 115.700 0.152 0.000 3.361 370 S HA -0.257 4.223 4.470 0.016 0.000 0.288 370 S C 0.325 174.978 174.600 0.089 0.000 1.269 370 S CA 1.360 59.623 58.200 0.106 0.000 0.976 370 S CB -1.961 61.283 63.200 0.074 0.000 1.162 370 S HN 1.817 nan 8.310 nan 0.000 0.643 371 M N 2.475 122.151 119.600 0.127 0.000 2.246 371 M HA 0.187 4.676 4.480 0.016 0.000 0.350 371 M C -2.236 174.046 176.300 -0.029 0.000 1.406 371 M CA -1.239 54.102 55.300 0.068 0.000 1.089 371 M CB 0.396 33.080 32.600 0.140 0.000 1.782 371 M HN -0.135 nan 8.290 nan 0.000 0.457 372 P HA 0.061 nan 4.420 nan 0.000 0.267 372 P C -0.351 176.852 177.300 -0.162 0.000 1.201 372 P CA -0.012 63.044 63.100 -0.073 0.000 0.775 372 P CB 0.325 31.996 31.700 -0.049 0.000 0.854 373 G N 0.642 109.359 108.800 -0.138 0.000 2.562 373 G HA2 0.454 4.423 3.960 0.016 0.000 0.275 373 G HA3 0.454 4.423 3.960 0.016 0.000 0.275 373 G C -0.933 173.882 174.900 -0.142 0.000 1.196 373 G CA -0.424 44.563 45.100 -0.188 0.000 0.908 373 G HN 0.375 nan 8.290 nan 0.000 0.524 374 V N 0.903 120.724 119.914 -0.155 0.000 2.459 374 V HA 0.289 4.419 4.120 0.016 0.000 0.295 374 V C 0.342 176.404 176.094 -0.053 0.000 1.029 374 V CA -0.668 61.569 62.300 -0.104 0.000 0.874 374 V CB 1.640 33.371 31.823 -0.154 0.000 0.985 374 V HN 0.567 nan 8.190 nan 0.000 0.438 375 L N 7.845 129.058 121.223 -0.017 0.000 2.418 375 L HA 0.260 4.609 4.340 0.016 0.000 0.274 375 L C -1.917 174.898 176.870 -0.090 0.000 1.135 375 L CA -1.309 53.496 54.840 -0.058 0.000 0.870 375 L CB 1.237 43.217 42.059 -0.133 0.000 1.154 375 L HN 0.439 nan 8.230 nan 0.000 0.462 376 P HA 0.071 nan 4.420 nan 0.000 0.276 376 P C -0.883 176.261 177.300 -0.260 0.000 1.230 376 P CA -0.158 62.887 63.100 -0.092 0.000 0.776 376 P CB 1.350 33.065 31.700 0.026 0.000 0.888 377 V N 3.158 122.885 119.914 -0.311 0.000 2.350 377 V HA 0.484 4.614 4.120 0.016 0.000 0.285 377 V C 0.463 176.231 176.094 -0.543 0.000 1.014 377 V CA -0.840 61.197 62.300 -0.438 0.000 0.831 377 V CB 1.230 32.777 31.823 -0.460 0.000 1.000 377 V HN 0.676 nan 8.190 nan 0.000 0.433 378 A N 3.880 126.328 122.820 -0.620 0.000 2.269 378 A HA 0.800 5.129 4.320 0.016 0.000 0.302 378 A C 0.092 177.402 177.584 -0.456 0.000 1.266 378 A CA -0.172 51.512 52.037 -0.589 0.000 0.894 378 A CB 0.890 19.424 19.000 -0.776 0.000 1.147 378 A HN 0.824 nan 8.150 nan 0.000 0.537 379 S N 1.609 117.106 115.700 -0.339 0.000 2.533 379 S HA 0.750 5.230 4.470 0.016 0.000 0.271 379 S C -0.517 173.994 174.600 -0.150 0.000 1.143 379 S CA 0.373 58.414 58.200 -0.265 0.000 0.891 379 S CB 1.331 64.423 63.200 -0.180 0.000 1.105 379 S HN 2.562 nan 8.310 nan 0.000 0.468 380 G N 1.721 110.429 108.800 -0.153 0.000 3.152 380 G HA2 0.449 4.418 3.960 0.016 0.000 0.666 380 G HA3 0.449 4.418 3.960 0.016 0.000 0.666 380 G C 0.818 175.656 174.900 -0.103 0.000 1.205 380 G CA 0.296 45.348 45.100 -0.080 0.000 1.178 380 G HN 2.121 nan 8.290 nan 0.000 0.510 381 G N 0.288 109.040 108.800 -0.080 0.000 2.160 381 G HA2 -0.027 3.943 3.960 0.016 0.000 0.251 381 G HA3 -0.027 3.943 3.960 0.016 0.000 0.251 381 G C 0.604 175.465 174.900 -0.064 0.000 1.008 381 G CA 0.980 46.050 45.100 -0.049 0.000 0.724 381 G HN 2.288 nan 8.290 nan 0.000 0.514 382 I N -1.961 118.543 120.570 -0.110 0.000 2.525 382 I HA 0.943 5.122 4.170 0.016 0.000 0.301 382 I C 0.226 176.506 176.117 0.272 0.000 0.992 382 I CA -1.375 59.918 61.300 -0.011 0.000 1.162 382 I CB 1.574 39.450 38.000 -0.206 0.000 1.332 382 I HN 0.303 nan 8.210 nan 0.000 0.458 383 H N 1.796 121.202 119.070 0.561 0.000 3.038 383 H HA 0.500 5.065 4.556 0.016 0.000 0.289 383 H C 0.716 176.176 175.328 0.221 0.000 1.510 383 H CA -0.425 55.775 56.048 0.253 0.000 1.227 383 H CB 0.441 30.191 29.762 -0.020 0.000 1.880 383 H HN 0.326 nan 8.280 nan 0.000 0.594 384 V N -2.977 117.078 119.914 0.235 0.000 2.380 384 V HA -0.245 3.885 4.120 0.016 0.000 0.251 384 V C 1.430 177.517 176.094 -0.012 0.000 1.063 384 V CA 1.812 64.084 62.300 -0.046 0.000 1.055 384 V CB -1.292 30.395 31.823 -0.227 0.000 0.657 384 V HN 0.781 nan 8.190 nan 0.000 0.455 385 W N -0.244 121.162 121.300 0.177 0.000 2.468 385 W HA -0.014 4.655 4.660 0.016 0.000 0.262 385 W C 2.601 179.065 176.519 -0.091 0.000 1.241 385 W CA 1.179 58.537 57.345 0.021 0.000 1.232 385 W CB -0.453 29.045 29.460 0.064 0.000 1.124 385 W HN 0.356 nan 8.180 nan 0.000 0.597 386 H N -0.982 118.219 119.070 0.219 0.000 2.548 386 H HA 0.004 4.569 4.556 0.016 0.000 0.268 386 H C 1.902 177.321 175.328 0.151 0.000 0.975 386 H CA 1.002 57.124 56.048 0.124 0.000 1.195 386 H CB -0.396 29.380 29.762 0.024 0.000 1.397 386 H HN 0.177 nan 8.280 nan 0.000 0.572 387 M N 1.695 121.438 119.600 0.238 0.000 2.080 387 M HA -0.081 4.408 4.480 0.016 0.000 0.260 387 M C -0.918 175.478 176.300 0.160 0.000 1.068 387 M CA 1.602 57.018 55.300 0.193 0.000 1.109 387 M CB -0.864 31.781 32.600 0.076 0.000 1.342 387 M HN 0.065 nan 8.290 nan 0.000 0.405 388 P HA -0.016 nan 4.420 nan 0.000 0.217 388 P C 1.057 178.439 177.300 0.137 0.000 1.151 388 P CA 2.020 65.174 63.100 0.089 0.000 0.828 388 P CB -0.359 31.351 31.700 0.017 0.000 0.788 389 A N 0.159 123.074 122.820 0.158 0.000 1.898 389 A HA -0.121 4.208 4.320 0.016 0.000 0.216 389 A C 2.386 180.113 177.584 0.238 0.000 1.181 389 A CA 1.289 53.465 52.037 0.232 0.000 0.620 389 A CB -1.603 17.522 19.000 0.208 0.000 0.819 389 A HN 0.099 nan 8.150 nan 0.000 0.442 390 L N -0.508 120.862 121.223 0.245 0.000 2.046 390 L HA -0.164 4.186 4.340 0.016 0.000 0.208 390 L C 2.508 179.564 176.870 0.310 0.000 1.077 390 L CA 1.146 56.175 54.840 0.316 0.000 0.747 390 L CB -0.601 41.631 42.059 0.289 0.000 0.896 390 L HN 0.243 nan 8.230 nan 0.000 0.432 391 V N -0.104 119.949 119.914 0.232 0.000 2.427 391 V HA -0.272 3.857 4.120 0.016 0.000 0.248 391 V C 2.477 178.671 176.094 0.166 0.000 1.051 391 V CA 1.942 64.356 62.300 0.191 0.000 1.048 391 V CB -0.436 31.477 31.823 0.151 0.000 0.666 391 V HN 0.471 nan 8.190 nan 0.000 0.456 392 E N 0.613 120.935 120.200 0.204 0.000 2.051 392 E HA -0.207 4.152 4.350 0.016 0.000 0.192 392 E C 2.025 178.611 176.600 -0.025 0.000 0.991 392 E CA 1.869 58.375 56.400 0.176 0.000 0.799 392 E CB -0.274 29.772 29.700 0.576 0.000 0.748 392 E HN 0.592 nan 8.360 nan 0.000 0.449 393 I N -0.707 119.815 120.570 -0.080 0.000 2.233 393 I HA -0.177 4.003 4.170 0.016 0.000 0.243 393 I C 1.565 177.404 176.117 -0.464 0.000 1.093 393 I CA 0.964 62.040 61.300 -0.373 0.000 1.380 393 I CB -0.129 37.505 38.000 -0.611 0.000 1.067 393 I HN 0.132 nan 8.210 nan 0.000 0.413 394 F N 0.407 120.358 119.950 0.002 0.000 2.656 394 F HA 0.335 4.871 4.527 0.016 0.000 0.291 394 F C 1.597 177.399 175.800 0.004 0.000 1.122 394 F CA 0.547 58.543 58.000 -0.006 0.000 1.427 394 F CB -0.600 38.395 39.000 -0.009 0.000 1.125 394 F HN 0.146 nan 8.300 nan 0.000 0.583 395 G N 0.710 109.602 108.800 0.154 0.000 2.645 395 G HA2 -0.288 3.682 3.960 0.016 0.000 0.239 395 G HA3 -0.288 3.682 3.960 0.016 0.000 0.239 395 G C 0.309 175.281 174.900 0.120 0.000 1.331 395 G CA 0.111 45.276 45.100 0.109 0.000 0.890 395 G HN 0.146 nan 8.290 nan 0.000 0.572 396 D N 0.457 120.911 120.400 0.090 0.000 2.183 396 D HA 0.042 4.692 4.640 0.016 0.000 0.203 396 D C 0.912 177.255 176.300 0.073 0.000 0.969 396 D CA 1.254 55.303 54.000 0.081 0.000 0.842 396 D CB -0.091 40.753 40.800 0.074 0.000 0.957 396 D HN 0.370 nan 8.370 nan 0.000 0.484 397 D N 0.757 121.201 120.400 0.072 0.000 2.619 397 D HA 0.172 4.822 4.640 0.016 0.000 0.224 397 D C -0.089 176.233 176.300 0.037 0.000 1.133 397 D CA 0.069 54.101 54.000 0.053 0.000 1.017 397 D CB 0.016 40.847 40.800 0.052 0.000 1.077 397 D HN 0.011 nan 8.370 nan 0.000 0.503 398 S N -1.285 114.420 115.700 0.007 0.000 2.588 398 S HA 0.602 5.082 4.470 0.016 0.000 0.269 398 S C -0.966 173.575 174.600 -0.098 0.000 1.157 398 S CA -0.900 57.260 58.200 -0.067 0.000 0.824 398 S CB 1.740 64.916 63.200 -0.041 0.000 1.126 398 S HN -0.087 nan 8.310 nan 0.000 0.464 399 V N 1.758 121.560 119.914 -0.186 0.000 2.448 399 V HA 0.522 4.652 4.120 0.016 0.000 0.295 399 V C -0.766 175.215 176.094 -0.189 0.000 1.025 399 V CA -0.639 61.584 62.300 -0.127 0.000 0.859 399 V CB 1.196 32.925 31.823 -0.157 0.000 0.988 399 V HN 0.820 nan 8.190 nan 0.000 0.431 400 L N 5.050 126.213 121.223 -0.100 0.000 2.296 400 L HA 0.617 4.967 4.340 0.016 0.000 0.286 400 L C -0.240 176.495 176.870 -0.226 0.000 1.023 400 L CA -0.401 54.323 54.840 -0.193 0.000 0.812 400 L CB 1.438 43.500 42.059 0.004 0.000 1.223 400 L HN 0.601 nan 8.230 nan 0.000 0.421 401 Q N 3.423 122.923 119.800 -0.499 0.000 2.333 401 Q HA 0.556 4.906 4.340 0.016 0.000 0.267 401 Q C -1.579 174.029 176.000 -0.654 0.000 1.012 401 Q CA -0.527 55.056 55.803 -0.368 0.000 0.824 401 Q CB 2.768 31.379 28.738 -0.212 0.000 1.290 401 Q HN 0.410 nan 8.270 nan 0.000 0.449 402 F N 0.669 120.584 119.950 -0.058 0.000 2.513 402 F HA 0.359 4.896 4.527 0.016 0.000 0.358 402 F C 0.830 176.588 175.800 -0.071 0.000 1.118 402 F CA -0.653 57.302 58.000 -0.075 0.000 1.037 402 F CB 1.399 40.353 39.000 -0.076 0.000 1.276 402 F HN 0.746 nan 8.300 nan 0.000 0.446 403 G N 1.570 110.388 108.800 0.029 0.000 2.655 403 G HA2 0.069 4.038 3.960 0.016 0.000 0.217 403 G HA3 0.069 4.038 3.960 0.016 0.000 0.217 403 G C 1.752 176.663 174.900 0.018 0.000 1.279 403 G CA 0.600 45.712 45.100 0.022 0.000 0.870 403 G HN 0.759 nan 8.290 nan 0.000 0.560 404 G N 0.600 109.393 108.800 -0.012 0.000 2.462 404 G HA2 0.091 4.060 3.960 0.016 0.000 0.220 404 G HA3 0.091 4.060 3.960 0.016 0.000 0.220 404 G C 1.623 176.427 174.900 -0.160 0.000 1.121 404 G CA 1.306 46.387 45.100 -0.031 0.000 0.758 404 G HN 0.682 nan 8.290 nan 0.000 0.559 405 G N -0.783 107.882 108.800 -0.224 0.000 2.776 405 G HA2 0.169 4.138 3.960 0.016 0.000 0.209 405 G HA3 0.169 4.138 3.960 0.016 0.000 0.209 405 G C 1.389 176.236 174.900 -0.087 0.000 1.145 405 G CA 1.447 46.302 45.100 -0.409 0.000 0.791 405 G HN 0.397 nan 8.290 nan 0.000 0.530 406 T N 0.172 114.753 114.554 0.044 0.000 3.114 406 T HA 0.097 4.457 4.350 0.016 0.000 0.240 406 T C 1.992 176.773 174.700 0.136 0.000 0.983 406 T CA -0.079 62.072 62.100 0.085 0.000 1.151 406 T CB -0.022 68.876 68.868 0.049 0.000 0.974 406 T HN 0.051 nan 8.240 nan 0.000 0.442 407 L N 1.523 122.809 121.223 0.106 0.000 2.465 407 L HA 0.261 4.610 4.340 0.016 0.000 0.224 407 L C 2.259 179.239 176.870 0.182 0.000 1.145 407 L CA 0.914 55.820 54.840 0.110 0.000 0.834 407 L CB -0.314 41.781 42.059 0.060 0.000 0.944 407 L HN 0.367 nan 8.230 nan 0.000 0.451 408 G N -3.029 105.943 108.800 0.287 0.000 3.189 408 G HA2 -0.104 3.865 3.960 0.016 0.000 0.225 408 G HA3 -0.104 3.865 3.960 0.016 0.000 0.225 408 G C 0.507 175.699 174.900 0.487 0.000 1.159 408 G CA -0.308 45.047 45.100 0.424 0.000 0.763 408 G HN 0.297 nan 8.290 nan 0.000 0.549 409 H N 2.466 121.739 119.070 0.339 0.000 3.253 409 H HA 0.056 4.622 4.556 0.016 0.000 0.250 409 H C -0.974 174.318 175.328 -0.059 0.000 1.051 409 H CA -1.292 54.798 56.048 0.070 0.000 1.458 409 H CB 1.356 31.137 29.762 0.032 0.000 1.549 409 H HN 0.058 nan 8.280 nan 0.000 0.506 410 P HA -0.247 nan 4.420 nan 0.000 0.224 410 P C 0.602 178.021 177.300 0.198 0.000 1.154 410 P CA 1.443 64.462 63.100 -0.135 0.000 0.847 410 P CB -0.089 31.464 31.700 -0.245 0.000 0.769 411 W N -0.728 120.549 121.300 -0.038 0.000 3.127 411 W HA 0.526 5.195 4.660 0.016 0.000 0.344 411 W C 1.320 177.878 176.519 0.064 0.000 1.151 411 W CA 0.537 57.898 57.345 0.027 0.000 1.765 411 W CB -0.500 28.996 29.460 0.061 0.000 1.085 411 W HN 0.117 nan 8.180 nan 0.000 0.596 412 G N 0.939 109.899 108.800 0.265 0.000 2.447 412 G HA2 -0.283 3.686 3.960 0.016 0.000 0.220 412 G HA3 -0.283 3.686 3.960 0.016 0.000 0.220 412 G C 0.620 175.621 174.900 0.169 0.000 1.261 412 G CA -0.065 45.145 45.100 0.183 0.000 1.000 412 G HN -0.025 nan 8.290 nan 0.000 0.515 413 N N 0.088 118.850 118.700 0.103 0.000 2.109 413 N HA 0.144 4.894 4.740 0.016 0.000 0.188 413 N C 2.707 178.222 175.510 0.008 0.000 1.034 413 N CA 2.576 55.660 53.050 0.057 0.000 0.846 413 N CB -0.702 37.803 38.487 0.029 0.000 1.010 413 N HN 1.057 nan 8.380 nan 0.000 0.425 414 A N 1.526 124.351 122.820 0.007 0.000 1.902 414 A HA -0.044 4.286 4.320 0.016 0.000 0.217 414 A C -0.364 177.177 177.584 -0.070 0.000 1.181 414 A CA 1.320 53.334 52.037 -0.038 0.000 0.623 414 A CB -1.487 17.505 19.000 -0.012 0.000 0.818 414 A HN 0.250 nan 8.150 nan 0.000 0.443 415 P HA -0.060 nan 4.420 nan 0.000 0.219 415 P C 1.743 178.564 177.300 -0.798 0.000 1.150 415 P CA 1.681 64.694 63.100 -0.144 0.000 0.814 415 P CB -0.509 31.348 31.700 0.263 0.000 0.787 416 G N 0.659 109.191 108.800 -0.446 0.000 2.440 416 G HA2 -0.249 3.721 3.960 0.016 0.000 0.218 416 G HA3 -0.249 3.721 3.960 0.016 0.000 0.218 416 G C 1.748 176.466 174.900 -0.302 0.000 1.154 416 G CA 1.090 45.996 45.100 -0.323 0.000 0.767 416 G HN 0.343 nan 8.290 nan 0.000 0.552 417 A N 0.082 122.777 122.820 -0.208 0.000 1.898 417 A HA 0.013 4.343 4.320 0.016 0.000 0.216 417 A C 2.516 179.981 177.584 -0.199 0.000 1.181 417 A CA 2.372 54.311 52.037 -0.163 0.000 0.620 417 A CB -0.935 17.983 19.000 -0.137 0.000 0.819 417 A HN 0.278 nan 8.150 nan 0.000 0.442 418 T N 0.242 114.655 114.554 -0.235 0.000 2.746 418 T HA -0.029 4.330 4.350 0.016 0.000 0.267 418 T C 2.205 176.761 174.700 -0.240 0.000 1.039 418 T CA 1.523 63.505 62.100 -0.196 0.000 1.142 418 T CB -0.442 68.335 68.868 -0.151 0.000 0.866 418 T HN 0.597 nan 8.240 nan 0.000 0.444 419 A N 2.000 124.585 122.820 -0.391 0.000 1.883 419 A HA -0.211 4.119 4.320 0.016 0.000 0.217 419 A C 2.126 179.577 177.584 -0.222 0.000 1.186 419 A CA 2.206 54.063 52.037 -0.300 0.000 0.624 419 A CB -0.930 17.919 19.000 -0.251 0.000 0.822 419 A HN 0.626 nan 8.150 nan 0.000 0.444 420 N N -1.334 117.239 118.700 -0.211 0.000 2.142 420 N HA -0.149 4.600 4.740 0.016 0.000 0.186 420 N C 1.962 177.362 175.510 -0.184 0.000 1.023 420 N CA 1.309 54.220 53.050 -0.231 0.000 0.852 420 N CB -0.140 38.227 38.487 -0.200 0.000 0.998 420 N HN 0.431 nan 8.380 nan 0.000 0.424 421 R N 1.120 121.535 120.500 -0.141 0.000 2.081 421 R HA -0.003 4.346 4.340 0.016 0.000 0.235 421 R C 1.688 177.946 176.300 -0.071 0.000 1.131 421 R CA 1.056 57.099 56.100 -0.095 0.000 0.960 421 R CB -0.719 29.532 30.300 -0.082 0.000 0.856 421 R HN 0.029 nan 8.270 nan 0.000 0.436 422 V N 0.757 120.620 119.914 -0.086 0.000 2.307 422 V HA -0.168 3.961 4.120 0.016 0.000 0.245 422 V C 2.347 178.389 176.094 -0.087 0.000 1.045 422 V CA 1.889 64.157 62.300 -0.052 0.000 1.024 422 V CB -0.933 30.802 31.823 -0.147 0.000 0.651 422 V HN 0.536 nan 8.190 nan 0.000 0.449 423 A N -0.188 122.535 122.820 -0.161 0.000 1.908 423 A HA -0.230 4.099 4.320 0.016 0.000 0.218 423 A C 2.175 179.694 177.584 -0.109 0.000 1.181 423 A CA 2.280 54.214 52.037 -0.171 0.000 0.627 423 A CB -0.581 18.273 19.000 -0.243 0.000 0.818 423 A HN 0.478 nan 8.150 nan 0.000 0.445 424 L N -0.067 121.097 121.223 -0.099 0.000 2.005 424 L HA -0.130 4.220 4.340 0.016 0.000 0.207 424 L C 2.227 179.090 176.870 -0.012 0.000 1.072 424 L CA 2.447 57.258 54.840 -0.048 0.000 0.744 424 L CB -0.608 41.425 42.059 -0.044 0.000 0.895 424 L HN 0.494 nan 8.230 nan 0.000 0.433 425 E N -0.282 119.916 120.200 -0.002 0.000 2.153 425 E HA -0.199 4.161 4.350 0.016 0.000 0.194 425 E C 2.131 178.760 176.600 0.048 0.000 0.988 425 E CA 1.001 57.416 56.400 0.026 0.000 0.811 425 E CB -0.276 29.448 29.700 0.041 0.000 0.746 425 E HN 0.678 nan 8.360 nan 0.000 0.466 426 A N 0.844 123.698 122.820 0.057 0.000 1.902 426 A HA -0.187 4.143 4.320 0.016 0.000 0.217 426 A C 2.424 180.033 177.584 0.042 0.000 1.181 426 A CA 1.151 53.233 52.037 0.074 0.000 0.623 426 A CB -0.755 18.283 19.000 0.063 0.000 0.818 426 A HN 0.335 nan 8.150 nan 0.000 0.443 427 C N -1.447 117.866 119.300 0.021 0.000 2.466 427 C HA -0.012 4.458 4.460 0.016 0.000 0.278 427 C C 2.741 177.754 174.990 0.038 0.000 1.288 427 C CA 0.900 59.935 59.018 0.027 0.000 1.722 427 C CB -1.114 26.641 27.740 0.025 0.000 2.017 427 C HN 0.453 nan 8.230 nan 0.000 0.488 428 V N 0.652 120.588 119.914 0.036 0.000 2.358 428 V HA -0.270 3.859 4.120 0.016 0.000 0.246 428 V C 2.525 178.642 176.094 0.039 0.000 1.047 428 V CA 2.136 64.459 62.300 0.039 0.000 1.035 428 V CB -0.879 30.963 31.823 0.032 0.000 0.658 428 V HN 0.622 nan 8.190 nan 0.000 0.452 429 Q N -0.005 119.818 119.800 0.038 0.000 2.061 429 Q HA -0.240 4.110 4.340 0.016 0.000 0.204 429 Q C 2.269 178.290 176.000 0.036 0.000 0.984 429 Q CA 2.199 58.023 55.803 0.036 0.000 0.846 429 Q CB -0.288 28.474 28.738 0.039 0.000 0.902 429 Q HN 0.620 nan 8.270 nan 0.000 0.421 430 A N 1.371 124.215 122.820 0.040 0.000 1.877 430 A HA -0.228 4.102 4.320 0.016 0.000 0.216 430 A C 2.157 179.765 177.584 0.039 0.000 1.186 430 A CA 1.570 53.630 52.037 0.039 0.000 0.620 430 A CB -0.774 18.250 19.000 0.040 0.000 0.822 430 A HN 0.455 nan 8.150 nan 0.000 0.443 431 R N -0.245 120.281 120.500 0.044 0.000 2.083 431 R HA -0.204 4.146 4.340 0.016 0.000 0.237 431 R C 1.653 177.978 176.300 0.041 0.000 1.137 431 R CA 2.031 58.160 56.100 0.047 0.000 0.951 431 R CB -0.428 29.904 30.300 0.053 0.000 0.851 431 R HN 0.507 nan 8.270 nan 0.000 0.434 432 N N 0.839 119.562 118.700 0.039 0.000 2.289 432 N HA -0.137 4.613 4.740 0.016 0.000 0.184 432 N C 1.099 176.625 175.510 0.027 0.000 1.016 432 N CA 1.232 54.302 53.050 0.033 0.000 0.872 432 N CB -0.066 38.441 38.487 0.033 0.000 0.973 432 N HN 0.450 nan 8.380 nan 0.000 0.433 433 E N -0.928 119.288 120.200 0.027 0.000 2.435 433 E HA 0.121 4.480 4.350 0.016 0.000 0.195 433 E C 0.738 177.353 176.600 0.024 0.000 1.029 433 E CA 0.367 56.781 56.400 0.023 0.000 0.865 433 E CB 0.167 29.880 29.700 0.022 0.000 0.833 433 E HN 0.418 nan 8.360 nan 0.000 0.510 434 G N 1.538 110.355 108.800 0.028 0.000 2.184 434 G HA2 -0.213 3.757 3.960 0.016 0.000 0.206 434 G HA3 -0.213 3.757 3.960 0.016 0.000 0.206 434 G C 0.109 175.029 174.900 0.034 0.000 0.995 434 G CA -0.523 44.594 45.100 0.029 0.000 0.651 434 G HN 0.026 nan 8.290 nan 0.000 0.511 435 R N 0.694 121.215 120.500 0.036 0.000 2.543 435 R HA 0.324 4.673 4.340 0.016 0.000 0.277 435 R C -0.615 175.715 176.300 0.050 0.000 1.074 435 R CA -0.349 55.775 56.100 0.040 0.000 1.076 435 R CB 0.681 31.003 30.300 0.038 0.000 0.993 435 R HN 0.247 nan 8.270 nan 0.000 0.459 436 D N 2.950 123.384 120.400 0.058 0.000 2.336 436 D HA 0.044 4.694 4.640 0.016 0.000 0.249 436 D C 1.127 177.481 176.300 0.089 0.000 1.213 436 D CA -0.087 53.961 54.000 0.080 0.000 0.870 436 D CB 0.699 41.554 40.800 0.092 0.000 1.076 436 D HN 0.410 nan 8.370 nan 0.000 0.483 437 L N 3.594 124.877 121.223 0.101 0.000 2.131 437 L HA -0.171 4.178 4.340 0.016 0.000 0.210 437 L C 1.708 178.650 176.870 0.119 0.000 1.092 437 L CA 0.853 55.752 54.840 0.099 0.000 0.759 437 L CB -0.445 41.678 42.059 0.107 0.000 0.903 437 L HN 0.570 nan 8.230 nan 0.000 0.435 438 Y N 0.807 121.132 120.300 0.042 0.000 2.133 438 Y HA -0.239 4.321 4.550 0.016 0.000 0.287 438 Y C 2.894 178.821 175.900 0.045 0.000 1.134 438 Y CA 1.714 59.839 58.100 0.042 0.000 1.133 438 Y CB -0.168 38.308 38.460 0.025 0.000 0.987 438 Y HN -0.020 nan 8.280 nan 0.000 0.502 439 R N 0.340 120.849 120.500 0.015 0.000 2.119 439 R HA -0.058 4.291 4.340 0.016 0.000 0.222 439 R C 1.121 177.390 176.300 -0.052 0.000 1.088 439 R CA 1.753 57.819 56.100 -0.055 0.000 0.984 439 R CB -0.104 30.240 30.300 0.073 0.000 0.884 439 R HN 0.470 nan 8.270 nan 0.000 0.447 440 E N -1.036 119.160 120.200 -0.007 0.000 2.498 440 E HA 0.107 4.466 4.350 0.016 0.000 0.203 440 E C 1.385 177.985 176.600 0.001 0.000 1.013 440 E CA 0.176 56.578 56.400 0.003 0.000 0.927 440 E CB 0.958 30.672 29.700 0.023 0.000 1.012 440 E HN 0.485 nan 8.360 nan 0.000 0.482 441 G N 1.621 110.417 108.800 -0.007 0.000 2.446 441 G HA2 -0.292 3.678 3.960 0.016 0.000 0.217 441 G HA3 -0.292 3.678 3.960 0.016 0.000 0.217 441 G C 1.517 176.411 174.900 -0.010 0.000 1.168 441 G CA 0.933 46.035 45.100 0.003 0.000 0.771 441 G HN 0.381 nan 8.290 nan 0.000 0.551 442 G N 0.659 109.466 108.800 0.011 0.000 2.440 442 G HA2 -0.187 3.783 3.960 0.016 0.000 0.218 442 G HA3 -0.187 3.783 3.960 0.016 0.000 0.218 442 G C 1.489 176.384 174.900 -0.009 0.000 1.154 442 G CA 1.358 46.481 45.100 0.038 0.000 0.767 442 G HN 0.360 nan 8.290 nan 0.000 0.552 443 D N 0.685 121.087 120.400 0.003 0.000 2.097 443 D HA -0.058 4.592 4.640 0.016 0.000 0.197 443 D C 2.589 178.877 176.300 -0.020 0.000 0.984 443 D CA 0.481 54.480 54.000 -0.001 0.000 0.826 443 D CB -0.202 40.605 40.800 0.011 0.000 0.973 443 D HN 0.363 nan 8.370 nan 0.000 0.460 444 I N 0.855 121.415 120.570 -0.017 0.000 2.264 444 I HA -0.259 3.920 4.170 0.016 0.000 0.248 444 I C 2.458 178.537 176.117 -0.063 0.000 1.111 444 I CA 0.804 62.094 61.300 -0.016 0.000 1.382 444 I CB -0.147 37.851 38.000 -0.003 0.000 1.060 444 I HN -0.023 nan 8.210 nan 0.000 0.418 445 L N -0.286 120.866 121.223 -0.119 0.000 2.072 445 L HA -0.164 4.185 4.340 0.016 0.000 0.205 445 L C 2.760 179.477 176.870 -0.255 0.000 1.079 445 L CA 1.091 55.798 54.840 -0.221 0.000 0.752 445 L CB -0.435 41.433 42.059 -0.318 0.000 0.906 445 L HN 0.093 nan 8.230 nan 0.000 0.436 446 R N 0.355 120.735 120.500 -0.200 0.000 2.083 446 R HA -0.171 4.178 4.340 0.016 0.000 0.237 446 R C 2.143 178.371 176.300 -0.120 0.000 1.137 446 R CA 1.395 57.403 56.100 -0.154 0.000 0.951 446 R CB -0.370 29.893 30.300 -0.063 0.000 0.851 446 R HN 0.378 nan 8.270 nan 0.000 0.434 447 E N -0.344 119.817 120.200 -0.066 0.000 2.033 447 E HA -0.254 4.105 4.350 0.016 0.000 0.199 447 E C 1.992 178.559 176.600 -0.054 0.000 1.011 447 E CA 1.541 57.941 56.400 0.001 0.000 0.815 447 E CB -0.270 29.466 29.700 0.059 0.000 0.755 447 E HN 0.430 nan 8.360 nan 0.000 0.451 448 A N 1.005 123.728 122.820 -0.163 0.000 1.972 448 A HA -0.078 4.252 4.320 0.016 0.000 0.219 448 A C 2.403 179.438 177.584 -0.915 0.000 1.169 448 A CA 1.538 53.250 52.037 -0.542 0.000 0.635 448 A CB -0.960 17.820 19.000 -0.367 0.000 0.810 448 A HN 0.368 nan 8.150 nan 0.000 0.446 449 G N -0.561 107.936 108.800 -0.505 0.000 2.470 449 G HA2 -0.202 3.768 3.960 0.016 0.000 0.220 449 G HA3 -0.202 3.768 3.960 0.016 0.000 0.220 449 G C 1.567 176.275 174.900 -0.321 0.000 1.121 449 G CA 1.251 46.099 45.100 -0.418 0.000 0.766 449 G HN 0.489 nan 8.290 nan 0.000 0.553 450 K N 0.159 120.413 120.400 -0.243 0.000 2.097 450 K HA -0.040 4.289 4.320 0.016 0.000 0.206 450 K C 2.026 178.635 176.600 0.015 0.000 1.049 450 K CA 1.535 57.784 56.287 -0.064 0.000 0.933 450 K CB -0.194 32.335 32.500 0.048 0.000 0.717 450 K HN 0.758 nan 8.250 nan 0.000 0.442 451 W N -2.107 119.184 121.300 -0.016 0.000 3.103 451 W HA 0.425 5.095 4.660 0.016 0.000 0.325 451 W C -0.097 176.421 176.519 -0.002 0.000 1.170 451 W CA -0.435 56.906 57.345 -0.006 0.000 1.712 451 W CB -0.102 29.352 29.460 -0.010 0.000 1.068 451 W HN -0.144 nan 8.180 nan 0.000 0.592 452 S N 2.921 118.327 115.700 -0.490 0.000 2.532 452 S HA 0.365 4.845 4.470 0.016 0.000 0.318 452 S C -1.470 173.008 174.600 -0.203 0.000 1.083 452 S CA -1.328 56.654 58.200 -0.364 0.000 1.131 452 S CB 1.254 64.019 63.200 -0.726 0.000 0.973 452 S HN -0.304 nan 8.310 nan 0.000 0.468 453 P HA -0.151 nan 4.420 nan 0.000 0.216 453 P C 1.378 178.618 177.300 -0.100 0.000 1.150 453 P CA 1.024 64.160 63.100 0.060 0.000 0.837 453 P CB 0.135 32.009 31.700 0.289 0.000 0.786 454 E N -0.328 119.823 120.200 -0.082 0.000 2.152 454 E HA -0.130 4.230 4.350 0.016 0.000 0.192 454 E C 1.979 178.573 176.600 -0.011 0.000 0.983 454 E CA 0.840 57.122 56.400 -0.197 0.000 0.818 454 E CB -1.348 28.316 29.700 -0.061 0.000 0.758 454 E HN 0.213 nan 8.360 nan 0.000 0.467 455 L N 1.602 122.729 121.223 -0.161 0.000 2.056 455 L HA 0.051 4.401 4.340 0.016 0.000 0.207 455 L C 2.439 179.150 176.870 -0.266 0.000 1.078 455 L CA 1.938 56.654 54.840 -0.207 0.000 0.749 455 L CB -0.828 41.027 42.059 -0.340 0.000 0.901 455 L HN 0.112 nan 8.230 nan 0.000 0.433 456 A N -0.253 122.400 122.820 -0.278 0.000 1.908 456 A HA -0.138 4.191 4.320 0.016 0.000 0.218 456 A C 2.468 179.876 177.584 -0.293 0.000 1.181 456 A CA 1.915 53.801 52.037 -0.253 0.000 0.627 456 A CB -1.218 17.677 19.000 -0.177 0.000 0.818 456 A HN 0.583 nan 8.150 nan 0.000 0.445 457 A N -0.305 122.256 122.820 -0.432 0.000 1.933 457 A HA 0.151 4.481 4.320 0.016 0.000 0.218 457 A C 2.473 179.664 177.584 -0.655 0.000 1.175 457 A CA 2.135 53.804 52.037 -0.613 0.000 0.628 457 A CB -0.893 17.421 19.000 -1.144 0.000 0.814 457 A HN 1.033 nan 8.150 nan 0.000 0.444 458 A N -0.349 122.102 122.820 -0.616 0.000 1.897 458 A HA 0.068 4.397 4.320 0.016 0.000 0.215 458 A C 2.144 179.570 177.584 -0.265 0.000 1.181 458 A CA 1.258 52.998 52.037 -0.495 0.000 0.620 458 A CB -0.568 18.390 19.000 -0.070 0.000 0.821 458 A HN 0.446 nan 8.150 nan 0.000 0.443 459 L N -0.333 120.736 121.223 -0.256 0.000 2.042 459 L HA -0.230 4.120 4.340 0.016 0.000 0.210 459 L C 2.167 179.155 176.870 0.197 0.000 1.076 459 L CA 1.570 56.239 54.840 -0.285 0.000 0.749 459 L CB -0.686 41.057 42.059 -0.527 0.000 0.893 459 L HN 0.334 nan 8.230 nan 0.000 0.432 460 D N -0.083 120.313 120.400 -0.006 0.000 2.097 460 D HA -0.188 4.461 4.640 0.016 0.000 0.195 460 D C 2.092 178.330 176.300 -0.103 0.000 0.989 460 D CA 1.150 55.153 54.000 0.004 0.000 0.827 460 D CB -0.116 40.618 40.800 -0.110 0.000 0.966 460 D HN 0.129 nan 8.370 nan 0.000 0.456 461 L N -0.350 120.664 121.223 -0.349 0.000 2.046 461 L HA -0.119 4.231 4.340 0.016 0.000 0.208 461 L C 1.286 177.856 176.870 -0.499 0.000 1.077 461 L CA 1.436 55.915 54.840 -0.601 0.000 0.747 461 L CB -0.300 41.053 42.059 -1.177 0.000 0.896 461 L HN 0.155 nan 8.230 nan 0.000 0.432 462 W N -0.427 120.770 121.300 -0.173 0.000 2.966 462 W HA 0.255 4.925 4.660 0.016 0.000 0.406 462 W C 1.593 177.849 176.519 -0.438 0.000 1.027 462 W CA -0.548 56.489 57.345 -0.513 0.000 1.930 462 W CB -0.526 28.346 29.460 -0.980 0.000 1.144 462 W HN 0.207 nan 8.180 nan 0.000 0.626 463 K N 1.541 121.959 120.400 0.031 0.000 2.642 463 K HA -0.152 4.177 4.320 0.016 0.000 0.194 463 K C -0.320 175.938 176.600 -0.569 0.000 1.039 463 K CA 1.253 57.022 56.287 -0.863 0.000 0.947 463 K CB 0.155 32.259 32.500 -0.659 0.000 0.784 463 K HN -0.118 nan 8.250 nan 0.000 0.491 464 E N 0.358 120.429 120.200 -0.216 0.000 2.649 464 E HA 0.055 4.415 4.350 0.016 0.000 0.308 464 E C -0.802 175.827 176.600 0.048 0.000 1.017 464 E CA -0.618 55.757 56.400 -0.042 0.000 0.848 464 E CB 0.741 30.475 29.700 0.056 0.000 1.240 464 E HN 0.055 nan 8.360 nan 0.000 0.421 465 I N 1.590 122.179 120.570 0.031 0.000 4.637 465 I HA -0.350 3.829 4.170 0.016 0.000 0.126 465 I C 0.160 176.358 176.117 0.134 0.000 1.134 465 I CA 1.309 62.665 61.300 0.092 0.000 2.675 465 I CB -1.061 37.012 38.000 0.122 0.000 1.781 465 I HN 0.535 nan 8.210 nan 0.000 0.328 466 K N 6.256 126.713 120.400 0.095 0.000 2.208 466 K HA 0.667 4.997 4.320 0.016 0.000 0.247 466 K C -0.283 176.283 176.600 -0.056 0.000 0.953 466 K CA -0.961 55.338 56.287 0.020 0.000 0.837 466 K CB 1.382 33.804 32.500 -0.130 0.000 1.131 466 K HN 0.241 nan 8.250 nan 0.000 0.431 467 F N 1.077 120.967 119.950 -0.100 0.000 2.259 467 F HA -0.252 4.284 4.527 0.016 0.000 0.309 467 F C -0.394 175.338 175.800 -0.114 0.000 1.079 467 F CA 0.803 58.742 58.000 -0.102 0.000 1.099 467 F CB -1.145 37.856 39.000 0.002 0.000 1.521 467 F HN 0.576 nan 8.300 nan 0.000 0.783 468 E N 1.711 121.488 120.200 -0.706 0.000 2.397 468 E HA 0.369 4.728 4.350 0.016 0.000 0.293 468 E C -0.469 175.787 176.600 -0.574 0.000 0.930 468 E CA -0.631 55.424 56.400 -0.575 0.000 0.793 468 E CB 0.920 30.370 29.700 -0.415 0.000 1.259 468 E HN 0.216 nan 8.360 nan 0.000 0.406 469 F N 0.989 120.944 119.950 0.008 0.000 2.637 469 F HA 0.191 4.727 4.527 0.016 0.000 0.284 469 F C 1.073 176.902 175.800 0.049 0.000 1.105 469 F CA 0.244 58.285 58.000 0.067 0.000 1.356 469 F CB 0.536 39.611 39.000 0.126 0.000 1.096 469 F HN 0.584 nan 8.300 nan 0.000 0.616 470 E N 0.244 120.648 120.200 0.339 0.000 8.774 470 E HA -0.220 4.139 4.350 0.016 0.000 0.169 470 E C -0.625 176.331 176.600 0.595 0.000 1.453 470 E CA 0.625 57.247 56.400 0.370 0.000 2.527 470 E CB -0.549 29.255 29.700 0.172 0.000 1.274 470 E HN 0.107 nan 8.360 nan 0.000 0.438 471 T N 1.916 116.528 114.554 0.097 0.000 2.930 471 T HA 0.093 4.453 4.350 0.016 0.000 0.306 471 T C 1.115 175.843 174.700 0.047 0.000 1.045 471 T CA 0.048 62.183 62.100 0.059 0.000 1.134 471 T CB 0.531 69.426 68.868 0.045 0.000 0.961 471 T HN 0.274 nan 8.240 nan 0.000 0.545 472 M N 1.567 121.186 119.600 0.032 0.000 2.156 472 M HA 0.105 4.594 4.480 0.016 0.000 0.238 472 M C 1.343 177.654 176.300 0.019 0.000 1.165 472 M CA 0.571 55.885 55.300 0.023 0.000 1.153 472 M CB -1.561 31.050 32.600 0.017 0.000 1.200 472 M HN 0.533 nan 8.290 nan 0.000 0.442 473 D N 3.302 123.711 120.400 0.016 0.000 2.813 473 D HA -0.080 4.570 4.640 0.016 0.000 0.236 473 D C -0.436 175.871 176.300 0.011 0.000 1.135 473 D CA 0.493 54.500 54.000 0.011 0.000 1.515 473 D CB -0.422 40.383 40.800 0.009 0.000 1.148 473 D HN 0.161 nan 8.370 nan 0.000 0.487 474 K N 1.418 121.825 120.400 0.011 0.000 2.185 474 K HA 0.262 4.592 4.320 0.016 0.000 0.271 474 K C 0.809 177.413 176.600 0.008 0.000 1.013 474 K CA -0.859 55.433 56.287 0.010 0.000 0.943 474 K CB 1.265 33.771 32.500 0.009 0.000 0.998 474 K HN 0.247 nan 8.250 nan 0.000 0.468 475 L N 0.000 121.227 121.223 0.007 0.000 2.949 475 L HA 0.000 4.350 4.340 0.016 0.000 0.249 475 L CA 0.000 54.843 54.840 0.006 0.000 0.813 475 L CB 0.000 42.062 42.059 0.006 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502