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 3ngd_1_A DATA FIRST_RESID 26 DATA SEQUENCE SSRVIVHVDL DCFYAQVEMI SNPELKDKPL GVQQKYLVVT CNYEARKLGV DATA SEQUENCE KKLMNVRDAK EKCPQLVLVN GEDLTRYREM SYKVTELLEE FSPVVERLGF DATA SEQUENCE DENFVDLTEM VEKRLQQLQS DELSAVTVSG HVYNNQSINL LDVLHIRLLV DATA SEQUENCE GSQIAAEMRE AMYNQLGLTG CAGVASNKLL AKLVSGVFKP NQQTVLLPES DATA SEQUENCE CQHLIHSLNH IKEIPGIGYK TAKCLEALGI NSVRDLQTFS PKILEKELGI DATA SEQUENCE SVAQRIQKLS FGEDNSPVIL SGPPQSFSEE DSFKKCSSEV EAKNKIEELL DATA SEQUENCE ASLLNRVCQD GRKPHTVRLI IRRYSSXXXX GRESRQCPIP SHVIQKXXXX DATA SEQUENCE XXDVMTPMVD ILMKLFRNMX XXXXXXXXTL LSVCFCNLK 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.604 174.600 0.007 0.000 1.055 26 S CA 0.000 58.203 58.200 0.006 0.000 1.107 26 S CB 0.000 63.202 63.200 0.004 0.000 0.593 27 S N 2.022 117.729 115.700 0.012 0.000 2.451 27 S HA 0.602 5.081 4.470 0.015 0.000 0.301 27 S C 0.185 174.796 174.600 0.018 0.000 1.116 27 S CA -0.691 57.518 58.200 0.015 0.000 1.093 27 S CB 0.665 63.877 63.200 0.020 0.000 1.017 27 S HN 0.563 nan 8.310 nan 0.000 0.482 28 R N 1.825 122.335 120.500 0.017 0.000 2.553 28 R HA 0.651 5.001 4.340 0.015 0.000 0.263 28 R C -1.050 175.267 176.300 0.027 0.000 1.066 28 R CA -0.790 55.322 56.100 0.020 0.000 1.135 28 R CB 0.944 31.252 30.300 0.012 0.000 1.148 28 R HN 0.389 nan 8.270 nan 0.000 0.558 29 V N 3.461 123.394 119.914 0.032 0.000 2.409 29 V HA 0.361 4.490 4.120 0.015 0.000 0.290 29 V C -0.566 175.556 176.094 0.046 0.000 1.017 29 V CA -0.693 61.630 62.300 0.038 0.000 0.841 29 V CB 1.465 33.310 31.823 0.037 0.000 1.003 29 V HN 0.506 nan 8.190 nan 0.000 0.426 30 I N 4.807 125.412 120.570 0.058 0.000 2.530 30 I HA 0.532 4.711 4.170 0.015 0.000 0.297 30 I C -0.211 175.969 176.117 0.105 0.000 1.011 30 I CA -0.918 60.436 61.300 0.090 0.000 1.107 30 I CB 1.984 40.047 38.000 0.105 0.000 1.285 30 I HN 0.350 nan 8.210 nan 0.000 0.436 31 V N 5.859 125.839 119.914 0.111 0.000 2.459 31 V HA 0.372 4.501 4.120 0.015 0.000 0.295 31 V C -0.462 175.707 176.094 0.125 0.000 1.029 31 V CA -0.421 61.928 62.300 0.082 0.000 0.874 31 V CB 1.537 33.356 31.823 -0.007 0.000 0.985 31 V HN 0.786 nan 8.190 nan 0.000 0.438 32 H N 6.403 125.454 119.070 -0.031 0.000 2.597 32 H HA 0.486 5.050 4.556 0.014 0.000 0.303 32 H C -1.263 173.926 175.328 -0.232 0.000 1.057 32 H CA -0.546 55.353 56.048 -0.247 0.000 1.261 32 H CB 1.561 31.180 29.762 -0.237 0.000 1.397 32 H HN 0.497 nan 8.280 nan 0.000 0.461 33 V N 5.960 125.510 119.914 -0.607 0.000 2.432 33 V HA 0.088 4.217 4.120 0.015 0.000 0.275 33 V C 0.225 175.904 176.094 -0.691 0.000 1.043 33 V CA -0.377 61.619 62.300 -0.507 0.000 0.925 33 V CB 1.308 32.946 31.823 -0.309 0.000 0.985 33 V HN 0.748 nan 8.190 nan 0.000 0.466 34 D N 4.683 124.783 120.400 -0.501 0.000 2.542 34 D HA 0.337 4.986 4.640 0.015 0.000 0.252 34 D C -0.897 175.290 176.300 -0.189 0.000 1.222 34 D CA -0.516 53.255 54.000 -0.383 0.000 0.895 34 D CB 1.698 42.335 40.800 -0.272 0.000 1.207 34 D HN 0.168 nan 8.370 nan 0.000 0.558 35 L N 3.131 124.248 121.223 -0.177 0.000 2.397 35 L HA 0.231 4.580 4.340 0.015 0.000 0.271 35 L C 0.533 177.425 176.870 0.036 0.000 1.148 35 L CA -0.032 54.770 54.840 -0.063 0.000 0.825 35 L CB 0.590 42.589 42.059 -0.100 0.000 1.117 35 L HN 0.349 nan 8.230 nan 0.000 0.456 36 D N 2.034 122.491 120.400 0.095 0.000 2.425 36 D HA 0.029 4.678 4.640 0.015 0.000 0.247 36 D C 1.011 177.442 176.300 0.219 0.000 1.147 36 D CA 0.161 54.260 54.000 0.166 0.000 0.879 36 D CB 0.416 41.293 40.800 0.128 0.000 1.179 36 D HN 0.874 nan 8.370 nan 0.000 0.456 37 C N 2.181 121.602 119.300 0.202 0.000 3.603 37 C HA -0.252 4.217 4.460 0.015 0.000 0.279 37 C C 1.778 176.827 174.990 0.098 0.000 1.436 37 C CA -0.773 58.310 59.018 0.108 0.000 2.054 37 C CB -3.128 24.679 27.740 0.111 0.000 1.341 37 C HN 0.694 nan 8.230 nan 0.000 0.608 38 F N 1.156 121.060 119.950 -0.077 0.000 2.085 38 F HA -0.166 4.370 4.527 0.014 0.000 0.299 38 F C 2.135 177.959 175.800 0.040 0.000 1.096 38 F CA 2.590 60.572 58.000 -0.029 0.000 1.227 38 F CB -0.519 38.447 39.000 -0.057 0.000 0.983 38 F HN 0.490 nan 8.300 nan 0.000 0.482 39 Y N -0.062 120.006 120.300 -0.387 0.000 2.263 39 Y HA 0.043 4.603 4.550 0.016 0.000 0.292 39 Y C 2.609 178.303 175.900 -0.343 0.000 1.130 39 Y CA 0.496 58.157 58.100 -0.732 0.000 1.179 39 Y CB -1.711 36.221 38.460 -0.881 0.000 0.998 39 Y HN 0.157 nan 8.280 nan 0.000 0.532 40 A N -0.243 122.564 122.820 -0.021 0.000 1.969 40 A HA -0.202 4.127 4.320 0.015 0.000 0.218 40 A C 2.223 179.824 177.584 0.027 0.000 1.169 40 A CA 1.346 53.393 52.037 0.017 0.000 0.635 40 A CB -0.649 18.366 19.000 0.025 0.000 0.810 40 A HN 0.465 nan 8.150 nan 0.000 0.445 41 Q N -0.496 119.318 119.800 0.023 0.000 2.061 41 Q HA -0.155 4.194 4.340 0.015 0.000 0.204 41 Q C 2.153 178.159 176.000 0.010 0.000 0.984 41 Q CA 1.939 57.767 55.803 0.042 0.000 0.846 41 Q CB -0.280 28.513 28.738 0.092 0.000 0.902 41 Q HN 0.515 nan 8.270 nan 0.000 0.421 42 V N 1.034 120.913 119.914 -0.058 0.000 2.358 42 V HA -0.211 3.918 4.120 0.015 0.000 0.246 42 V C 2.115 178.236 176.094 0.045 0.000 1.047 42 V CA 1.568 63.860 62.300 -0.013 0.000 1.035 42 V CB -0.444 31.376 31.823 -0.005 0.000 0.658 42 V HN 0.301 nan 8.190 nan 0.000 0.452 43 E N -0.346 119.899 120.200 0.075 0.000 2.051 43 E HA -0.226 4.133 4.350 0.015 0.000 0.192 43 E C 2.135 178.759 176.600 0.040 0.000 0.991 43 E CA 1.434 57.874 56.400 0.066 0.000 0.799 43 E CB -0.422 29.324 29.700 0.077 0.000 0.748 43 E HN 0.515 nan 8.360 nan 0.000 0.449 44 M N 0.058 119.683 119.600 0.040 0.000 2.202 44 M HA -0.162 4.327 4.480 0.015 0.000 0.262 44 M C 2.180 178.500 176.300 0.033 0.000 1.063 44 M CA 1.141 56.465 55.300 0.039 0.000 1.097 44 M CB -0.192 32.438 32.600 0.051 0.000 1.382 44 M HN 0.050 nan 8.290 nan 0.000 0.413 45 I N -1.206 119.381 120.570 0.029 0.000 2.163 45 I HA -0.282 3.897 4.170 0.015 0.000 0.240 45 I C 2.404 178.528 176.117 0.011 0.000 1.081 45 I CA 1.087 62.398 61.300 0.018 0.000 1.353 45 I CB -0.515 37.493 38.000 0.014 0.000 1.054 45 I HN 0.171 nan 8.210 nan 0.000 0.407 46 S N 0.544 116.249 115.700 0.009 0.000 2.404 46 S HA -0.231 4.248 4.470 0.015 0.000 0.230 46 S C 1.249 175.852 174.600 0.004 0.000 1.046 46 S CA 1.672 59.873 58.200 0.002 0.000 1.135 46 S CB -0.406 62.792 63.200 -0.003 0.000 1.056 46 S HN 0.362 nan 8.310 nan 0.000 0.426 47 N N 1.523 120.230 118.700 0.010 0.000 2.955 47 N HA 0.257 5.006 4.740 0.015 0.000 0.242 47 N C -2.138 173.382 175.510 0.016 0.000 1.123 47 N CA -2.300 50.757 53.050 0.011 0.000 0.949 47 N CB 1.173 39.666 38.487 0.011 0.000 1.214 47 N HN 0.088 nan 8.380 nan 0.000 0.504 48 P HA -0.138 nan 4.420 nan 0.000 0.223 48 P C 0.451 177.763 177.300 0.021 0.000 1.144 48 P CA 1.005 64.117 63.100 0.020 0.000 0.783 48 P CB 0.505 32.215 31.700 0.017 0.000 0.771 49 E N -0.535 119.676 120.200 0.017 0.000 2.472 49 E HA -0.055 4.304 4.350 0.015 0.000 0.200 49 E C 1.773 178.385 176.600 0.019 0.000 1.046 49 E CA 0.368 56.778 56.400 0.017 0.000 0.871 49 E CB -0.425 29.282 29.700 0.013 0.000 0.806 49 E HN 0.352 nan 8.360 nan 0.000 0.533 50 L N 0.827 122.063 121.223 0.022 0.000 2.375 50 L HA 0.024 4.373 4.340 0.015 0.000 0.215 50 L C 0.741 177.630 176.870 0.032 0.000 1.108 50 L CA -0.024 54.832 54.840 0.026 0.000 0.830 50 L CB -0.239 41.836 42.059 0.027 0.000 0.959 50 L HN -0.009 nan 8.230 nan 0.000 0.457 51 K N 0.718 121.138 120.400 0.034 0.000 2.524 51 K HA -0.053 4.276 4.320 0.015 0.000 0.279 51 K C 0.513 177.136 176.600 0.039 0.000 0.993 51 K CA 0.503 56.815 56.287 0.042 0.000 1.030 51 K CB -0.106 32.420 32.500 0.043 0.000 0.891 51 K HN 0.244 nan 8.250 nan 0.000 0.488 52 D N -2.014 118.413 120.400 0.045 0.000 3.044 52 D HA -0.313 4.336 4.640 0.015 0.000 0.223 52 D C -0.625 175.695 176.300 0.034 0.000 1.191 52 D CA 2.225 56.250 54.000 0.041 0.000 0.881 52 D CB -1.595 39.227 40.800 0.036 0.000 1.115 52 D HN 0.858 nan 8.370 nan 0.000 0.408 53 K N 0.251 120.670 120.400 0.032 0.000 2.159 53 K HA 0.631 4.961 4.320 0.015 0.000 0.266 53 K C -2.620 173.996 176.600 0.027 0.000 0.975 53 K CA -1.538 54.765 56.287 0.026 0.000 0.865 53 K CB 0.733 33.246 32.500 0.022 0.000 1.087 53 K HN 0.171 nan 8.250 nan 0.000 0.446 54 P HA 0.245 nan 4.420 nan 0.000 0.270 54 P C -1.075 176.233 177.300 0.013 0.000 1.242 54 P CA -0.259 62.852 63.100 0.018 0.000 0.768 54 P CB 0.667 32.374 31.700 0.011 0.000 0.820 55 L N 4.058 125.288 121.223 0.012 0.000 2.362 55 L HA 0.804 5.153 4.340 0.015 0.000 0.275 55 L C -0.171 176.698 176.870 -0.001 0.000 0.998 55 L CA -0.237 54.610 54.840 0.011 0.000 0.820 55 L CB 1.951 44.024 42.059 0.023 0.000 1.270 55 L HN 0.467 nan 8.230 nan 0.000 0.415 56 G N 3.705 112.504 108.800 -0.002 0.000 2.448 56 G HA2 0.624 4.593 3.960 0.015 0.000 0.324 56 G HA3 0.624 4.593 3.960 0.015 0.000 0.324 56 G C -1.628 173.274 174.900 0.004 0.000 1.203 56 G CA -0.581 44.512 45.100 -0.011 0.000 0.954 56 G HN 0.468 nan 8.290 nan 0.000 0.480 57 V N 1.158 121.076 119.914 0.007 0.000 2.398 57 V HA 0.452 4.582 4.120 0.015 0.000 0.286 57 V C 0.049 176.157 176.094 0.023 0.000 1.026 57 V CA -0.658 61.663 62.300 0.035 0.000 0.868 57 V CB 1.319 33.188 31.823 0.077 0.000 0.982 57 V HN 0.803 nan 8.190 nan 0.000 0.443 58 Q N 3.656 123.470 119.800 0.024 0.000 2.312 58 Q HA 0.578 4.927 4.340 0.015 0.000 0.263 58 Q C -1.234 174.767 176.000 0.002 0.000 0.995 58 Q CA -0.626 55.178 55.803 0.001 0.000 0.853 58 Q CB 1.792 30.533 28.738 0.005 0.000 1.300 58 Q HN 0.777 nan 8.270 nan 0.000 0.448 59 Q N 3.675 123.456 119.800 -0.032 0.000 2.294 59 Q HA 0.301 4.651 4.340 0.015 0.000 0.264 59 Q C -0.758 175.198 176.000 -0.073 0.000 0.992 59 Q CA -0.856 54.926 55.803 -0.035 0.000 0.747 59 Q CB 1.778 30.495 28.738 -0.035 0.000 1.262 59 Q HN 0.640 nan 8.270 nan 0.000 0.452 60 K N -0.070 120.321 120.400 -0.014 0.000 1.939 60 K HA -0.291 4.038 4.320 0.015 0.000 0.165 60 K C 0.878 177.507 176.600 0.049 0.000 1.508 60 K CA 2.151 58.465 56.287 0.044 0.000 0.525 60 K CB -1.476 31.076 32.500 0.087 0.000 0.615 60 K HN 0.953 nan 8.250 nan 0.000 0.888 61 Y N 0.776 121.071 120.300 -0.007 0.000 2.632 61 Y HA 0.400 4.960 4.550 0.016 0.000 0.301 61 Y C 1.023 176.916 175.900 -0.012 0.000 1.172 61 Y CA 0.015 58.110 58.100 -0.009 0.000 1.328 61 Y CB -0.006 38.446 38.460 -0.013 0.000 1.016 61 Y HN 0.242 nan 8.280 nan 0.000 0.529 62 L N 1.345 122.332 121.223 -0.393 0.000 2.309 62 L HA 0.461 4.811 4.340 0.015 0.000 0.282 62 L C -0.747 176.024 176.870 -0.165 0.000 1.036 62 L CA -1.186 53.433 54.840 -0.368 0.000 0.806 62 L CB 2.032 43.802 42.059 -0.483 0.000 1.220 62 L HN -0.131 nan 8.230 nan 0.000 0.429 63 V N 5.433 125.274 119.914 -0.122 0.000 2.304 63 V HA 0.067 4.196 4.120 0.015 0.000 0.269 63 V C 0.827 176.867 176.094 -0.090 0.000 1.036 63 V CA -0.013 62.240 62.300 -0.078 0.000 0.840 63 V CB 1.392 33.181 31.823 -0.057 0.000 1.036 63 V HN 0.672 nan 8.190 nan 0.000 0.466 64 V N 4.088 123.957 119.914 -0.075 0.000 2.446 64 V HA 0.050 4.179 4.120 0.015 0.000 0.244 64 V C 1.067 177.092 176.094 -0.114 0.000 1.039 64 V CA 2.246 64.492 62.300 -0.089 0.000 1.045 64 V CB 0.945 32.743 31.823 -0.042 0.000 0.681 64 V HN 0.863 nan 8.190 nan 0.000 0.459 65 T N -1.487 113.009 114.554 -0.096 0.000 2.787 65 T HA 0.583 4.942 4.350 0.015 0.000 0.297 65 T C -1.485 173.166 174.700 -0.082 0.000 1.221 65 T CA -0.007 62.021 62.100 -0.120 0.000 1.006 65 T CB 1.364 70.123 68.868 -0.181 0.000 1.328 65 T HN 0.663 nan 8.240 nan 0.000 0.509 66 C N 2.452 121.694 119.300 -0.097 0.000 3.285 66 C HA 0.848 5.317 4.460 0.015 0.000 0.325 66 C C -0.406 174.531 174.990 -0.089 0.000 1.304 66 C CA -1.213 57.760 59.018 -0.076 0.000 1.319 66 C CB 0.394 28.084 27.740 -0.084 0.000 1.640 66 C HN 1.075 nan 8.230 nan 0.000 0.477 67 N N 0.211 118.891 118.700 -0.033 0.000 2.379 67 N HA 0.255 5.004 4.740 0.015 0.000 0.260 67 N C 0.200 175.704 175.510 -0.010 0.000 1.254 67 N CA -0.369 52.697 53.050 0.027 0.000 0.958 67 N CB 0.171 38.709 38.487 0.085 0.000 1.208 67 N HN 0.790 nan 8.380 nan 0.000 0.532 68 Y N -1.216 119.089 120.300 0.009 0.000 2.293 68 Y HA -0.091 4.469 4.550 0.017 0.000 0.291 68 Y C 2.183 178.088 175.900 0.007 0.000 1.137 68 Y CA 1.262 59.366 58.100 0.007 0.000 1.202 68 Y CB -0.048 38.419 38.460 0.012 0.000 0.990 68 Y HN 0.632 nan 8.280 nan 0.000 0.537 69 E N 0.200 120.487 120.200 0.145 0.000 2.171 69 E HA -0.232 4.127 4.350 0.015 0.000 0.197 69 E C 2.107 178.728 176.600 0.036 0.000 0.997 69 E CA 1.366 57.814 56.400 0.079 0.000 0.810 69 E CB -0.204 29.535 29.700 0.065 0.000 0.738 69 E HN 0.423 nan 8.360 nan 0.000 0.467 70 A N -0.459 122.366 122.820 0.008 0.000 2.044 70 A HA 0.069 4.398 4.320 0.015 0.000 0.213 70 A C 2.018 179.572 177.584 -0.050 0.000 1.169 70 A CA 0.622 52.647 52.037 -0.020 0.000 0.724 70 A CB -0.089 18.895 19.000 -0.027 0.000 0.840 70 A HN 0.072 nan 8.150 nan 0.000 0.463 71 R N 0.415 120.857 120.500 -0.097 0.000 2.073 71 R HA -0.112 4.237 4.340 0.015 0.000 0.234 71 R C 2.012 178.276 176.300 -0.061 0.000 1.134 71 R CA 1.741 57.762 56.100 -0.132 0.000 0.952 71 R CB -0.258 29.872 30.300 -0.284 0.000 0.850 71 R HN 0.472 nan 8.270 nan 0.000 0.433 72 K N 0.202 120.592 120.400 -0.017 0.000 2.089 72 K HA -0.182 4.147 4.320 0.015 0.000 0.210 72 K C 1.326 177.926 176.600 -0.001 0.000 1.048 72 K CA 1.219 57.512 56.287 0.010 0.000 0.926 72 K CB -0.193 32.328 32.500 0.035 0.000 0.714 72 K HN 0.060 nan 8.250 nan 0.000 0.448 73 L N 0.026 121.245 121.223 -0.006 0.000 2.660 73 L HA 0.095 4.444 4.340 0.015 0.000 0.238 73 L C 1.093 177.955 176.870 -0.015 0.000 1.161 73 L CA 0.987 55.823 54.840 -0.007 0.000 0.937 73 L CB -0.467 41.589 42.059 -0.004 0.000 1.122 73 L HN 0.466 nan 8.230 nan 0.000 0.435 74 G N -1.332 107.454 108.800 -0.022 0.000 2.132 74 G HA2 -0.228 3.741 3.960 0.015 0.000 0.234 74 G HA3 -0.228 3.741 3.960 0.015 0.000 0.234 74 G C 0.220 175.098 174.900 -0.036 0.000 0.989 74 G CA 0.101 45.185 45.100 -0.026 0.000 0.676 74 G HN 0.144 nan 8.290 nan 0.000 0.522 75 V N 1.040 120.926 119.914 -0.047 0.000 2.546 75 V HA 0.649 4.779 4.120 0.015 0.000 0.284 75 V C 0.267 176.315 176.094 -0.077 0.000 1.050 75 V CA -0.395 61.871 62.300 -0.056 0.000 0.981 75 V CB 1.657 33.446 31.823 -0.058 0.000 0.990 75 V HN 0.245 nan 8.190 nan 0.000 0.474 76 K N 2.862 123.218 120.400 -0.074 0.000 2.340 76 K HA 0.546 4.875 4.320 0.015 0.000 0.244 76 K C -0.560 175.984 176.600 -0.093 0.000 0.973 76 K CA -1.039 55.196 56.287 -0.087 0.000 0.828 76 K CB 1.817 34.275 32.500 -0.070 0.000 1.226 76 K HN 0.496 nan 8.250 nan 0.000 0.437 77 K N 1.167 121.504 120.400 -0.106 0.000 2.355 77 K HA 0.170 4.500 4.320 0.015 0.000 0.270 77 K C 0.177 176.718 176.600 -0.098 0.000 1.003 77 K CA -0.079 56.142 56.287 -0.110 0.000 0.957 77 K CB 0.129 32.557 32.500 -0.121 0.000 0.939 77 K HN 0.484 nan 8.250 nan 0.000 0.482 78 L N 0.643 121.803 121.223 -0.105 0.000 3.717 78 L HA -0.249 4.100 4.340 0.015 0.000 0.414 78 L C -0.031 176.787 176.870 -0.088 0.000 1.228 78 L CA 0.089 54.864 54.840 -0.108 0.000 0.918 78 L CB -1.561 40.434 42.059 -0.108 0.000 1.865 78 L HN 0.741 nan 8.230 nan 0.000 0.922 79 M N 0.827 120.381 119.600 -0.076 0.000 2.274 79 M HA 0.354 4.843 4.480 0.015 0.000 0.344 79 M C 0.714 176.988 176.300 -0.044 0.000 1.161 79 M CA -0.168 55.102 55.300 -0.050 0.000 1.126 79 M CB 0.706 33.279 32.600 -0.044 0.000 1.522 79 M HN 0.139 nan 8.290 nan 0.000 0.461 80 N N 2.324 121.022 118.700 -0.002 0.000 2.454 80 N HA -0.042 4.707 4.740 0.015 0.000 0.254 80 N C 0.623 176.147 175.510 0.023 0.000 1.228 80 N CA -0.085 52.990 53.050 0.042 0.000 0.900 80 N CB 1.239 39.788 38.487 0.103 0.000 1.089 80 N HN 0.606 nan 8.380 nan 0.000 0.449 81 V N 3.461 123.394 119.914 0.032 0.000 2.594 81 V HA -0.256 3.873 4.120 0.015 0.000 0.253 81 V C 2.136 178.251 176.094 0.035 0.000 1.069 81 V CA 1.686 64.002 62.300 0.026 0.000 1.082 81 V CB -0.283 31.560 31.823 0.032 0.000 0.680 81 V HN 0.637 nan 8.190 nan 0.000 0.469 82 R N 0.433 120.967 120.500 0.056 0.000 2.113 82 R HA -0.195 4.154 4.340 0.015 0.000 0.231 82 R C 1.968 178.282 176.300 0.024 0.000 1.129 82 R CA 2.264 58.389 56.100 0.043 0.000 0.915 82 R CB -0.841 29.491 30.300 0.054 0.000 0.837 82 R HN 0.512 nan 8.270 nan 0.000 0.430 83 D N 0.635 121.048 120.400 0.021 0.000 2.117 83 D HA -0.083 4.566 4.640 0.015 0.000 0.198 83 D C 1.904 178.206 176.300 0.003 0.000 0.982 83 D CA 1.458 55.464 54.000 0.009 0.000 0.828 83 D CB -0.540 40.263 40.800 0.006 0.000 0.967 83 D HN 0.330 nan 8.370 nan 0.000 0.464 84 A N 1.290 124.111 122.820 0.002 0.000 1.940 84 A HA -0.241 4.088 4.320 0.015 0.000 0.219 84 A C 2.046 179.627 177.584 -0.004 0.000 1.176 84 A CA 1.520 53.553 52.037 -0.007 0.000 0.631 84 A CB -0.432 18.561 19.000 -0.011 0.000 0.814 84 A HN 0.104 nan 8.150 nan 0.000 0.446 85 K N -0.416 119.985 120.400 0.002 0.000 2.097 85 K HA -0.164 4.165 4.320 0.015 0.000 0.205 85 K C 1.960 178.561 176.600 0.002 0.000 1.050 85 K CA 1.442 57.730 56.287 0.003 0.000 0.938 85 K CB -0.169 32.335 32.500 0.006 0.000 0.718 85 K HN 0.870 nan 8.250 nan 0.000 0.442 86 E N 1.045 121.247 120.200 0.002 0.000 2.478 86 E HA -0.172 4.187 4.350 0.015 0.000 0.198 86 E C 1.703 178.302 176.600 -0.001 0.000 1.046 86 E CA 1.092 57.493 56.400 0.001 0.000 0.870 86 E CB 0.193 29.894 29.700 0.002 0.000 0.818 86 E HN 0.092 nan 8.360 nan 0.000 0.527 87 K N -0.425 119.973 120.400 -0.003 0.000 2.365 87 K HA 0.137 4.466 4.320 0.015 0.000 0.195 87 K C -0.570 176.027 176.600 -0.005 0.000 1.079 87 K CA 0.439 56.723 56.287 -0.006 0.000 0.979 87 K CB 1.024 33.519 32.500 -0.009 0.000 0.929 87 K HN 0.177 nan 8.250 nan 0.000 0.523 88 C N 2.175 121.472 119.300 -0.005 0.000 2.789 88 C HA 0.535 5.004 4.460 0.015 0.000 0.324 88 C C -2.774 172.216 174.990 -0.000 0.000 1.042 88 C CA -1.945 57.071 59.018 -0.003 0.000 1.396 88 C CB 0.945 28.681 27.740 -0.006 0.000 1.870 88 C HN 0.168 nan 8.230 nan 0.000 0.470 89 P HA 0.159 nan 4.420 nan 0.000 0.220 89 P C 0.529 177.832 177.300 0.004 0.000 1.793 89 P CA 0.628 63.730 63.100 0.003 0.000 0.917 89 P CB 0.050 31.751 31.700 0.003 0.000 1.755 90 Q N -1.437 118.365 119.800 0.004 0.000 2.104 90 Q HA 0.100 4.449 4.340 0.015 0.000 0.240 90 Q C 0.486 176.489 176.000 0.006 0.000 0.743 90 Q CA -0.192 55.614 55.803 0.005 0.000 0.920 90 Q CB -0.531 28.211 28.738 0.006 0.000 1.198 90 Q HN 0.097 nan 8.270 nan 0.000 0.465 91 L N 3.448 124.673 121.223 0.004 0.000 2.776 91 L HA -0.025 4.324 4.340 0.015 0.000 0.283 91 L C -0.625 176.249 176.870 0.005 0.000 1.194 91 L CA 0.590 55.432 54.840 0.002 0.000 0.947 91 L CB 0.417 42.475 42.059 -0.002 0.000 1.255 91 L HN 0.019 nan 8.230 nan 0.000 0.481 92 V N 7.664 127.582 119.914 0.007 0.000 2.406 92 V HA 0.267 4.396 4.120 0.015 0.000 0.272 92 V C 0.324 176.424 176.094 0.010 0.000 1.043 92 V CA -0.469 61.836 62.300 0.010 0.000 0.915 92 V CB 1.188 33.018 31.823 0.012 0.000 0.988 92 V HN 0.547 nan 8.190 nan 0.000 0.466 93 L N 5.748 126.977 121.223 0.011 0.000 2.295 93 L HA 0.642 4.992 4.340 0.015 0.000 0.285 93 L C -0.283 176.597 176.870 0.016 0.000 1.035 93 L CA -0.200 54.648 54.840 0.012 0.000 0.806 93 L CB 1.878 43.943 42.059 0.010 0.000 1.214 93 L HN 0.466 nan 8.230 nan 0.000 0.426 94 V N 4.307 124.234 119.914 0.022 0.000 2.680 94 V HA 0.423 4.552 4.120 0.015 0.000 0.309 94 V C -0.590 175.524 176.094 0.034 0.000 1.052 94 V CA -0.700 61.616 62.300 0.027 0.000 0.908 94 V CB 2.145 33.988 31.823 0.033 0.000 1.001 94 V HN 0.831 nan 8.190 nan 0.000 0.431 95 N N 4.039 122.756 118.700 0.028 0.000 2.422 95 N HA 0.338 5.087 4.740 0.015 0.000 0.264 95 N C 0.172 175.706 175.510 0.041 0.000 1.063 95 N CA 0.475 53.541 53.050 0.027 0.000 0.959 95 N CB 1.745 40.240 38.487 0.014 0.000 1.087 95 N HN 0.906 nan 8.380 nan 0.000 0.483 96 G N 3.016 111.851 108.800 0.058 0.000 4.547 96 G HA2 0.105 4.074 3.960 0.015 0.000 0.301 96 G HA3 0.105 4.074 3.960 0.015 0.000 0.301 96 G C 0.619 175.556 174.900 0.062 0.000 1.240 96 G CA -0.286 44.876 45.100 0.104 0.000 0.970 96 G HN 0.676 nan 8.290 nan 0.000 0.574 97 E N 0.066 120.279 120.200 0.021 0.000 2.285 97 E HA -0.047 4.312 4.350 0.015 0.000 0.194 97 E C 0.015 176.615 176.600 0.001 0.000 0.997 97 E CA 0.287 56.694 56.400 0.011 0.000 0.845 97 E CB 0.411 30.116 29.700 0.007 0.000 0.782 97 E HN 0.295 nan 8.360 nan 0.000 0.491 98 D N 0.422 120.802 120.400 -0.034 0.000 2.373 98 D HA 0.098 4.747 4.640 0.015 0.000 0.227 98 D C 0.444 176.659 176.300 -0.141 0.000 1.091 98 D CA -0.221 53.741 54.000 -0.063 0.000 0.840 98 D CB 1.113 41.860 40.800 -0.089 0.000 1.060 98 D HN 0.008 nan 8.370 nan 0.000 0.502 99 L N 2.885 124.084 121.223 -0.041 0.000 2.592 99 L HA 0.023 4.372 4.340 0.015 0.000 0.227 99 L C 2.127 178.981 176.870 -0.027 0.000 1.127 99 L CA -0.068 54.779 54.840 0.012 0.000 0.884 99 L CB -0.182 42.036 42.059 0.264 0.000 1.065 99 L HN 0.353 nan 8.230 nan 0.000 0.457 100 T N 0.526 115.034 114.554 -0.077 0.000 2.565 100 T HA -0.293 4.066 4.350 0.015 0.000 0.265 100 T C 2.081 176.735 174.700 -0.076 0.000 1.082 100 T CA 1.955 64.032 62.100 -0.039 0.000 1.173 100 T CB -0.137 68.700 68.868 -0.053 0.000 0.864 100 T HN 0.347 nan 8.240 nan 0.000 0.425 101 R N -0.473 119.879 120.500 -0.245 0.000 2.096 101 R HA -0.049 4.300 4.340 0.015 0.000 0.235 101 R C 2.392 178.631 176.300 -0.102 0.000 1.127 101 R CA 1.540 57.511 56.100 -0.215 0.000 0.968 101 R CB -0.359 29.764 30.300 -0.296 0.000 0.861 101 R HN 0.613 nan 8.270 nan 0.000 0.440 102 Y N -0.581 119.742 120.300 0.038 0.000 2.314 102 Y HA -0.069 4.491 4.550 0.016 0.000 0.293 102 Y C 2.556 178.671 175.900 0.358 0.000 1.129 102 Y CA 0.399 58.594 58.100 0.158 0.000 1.201 102 Y CB -0.124 38.434 38.460 0.162 0.000 0.999 102 Y HN -0.021 nan 8.280 nan 0.000 0.541 103 R N 1.054 121.782 120.500 0.381 0.000 2.073 103 R HA -0.171 4.178 4.340 0.015 0.000 0.234 103 R C 1.925 178.295 176.300 0.115 0.000 1.134 103 R CA 1.847 57.961 56.100 0.023 0.000 0.952 103 R CB -0.125 30.283 30.300 0.179 0.000 0.850 103 R HN 0.422 nan 8.270 nan 0.000 0.433 104 E N -0.039 120.250 120.200 0.148 0.000 2.058 104 E HA -0.257 4.102 4.350 0.015 0.000 0.194 104 E C 1.926 178.629 176.600 0.172 0.000 0.997 104 E CA 1.574 58.063 56.400 0.149 0.000 0.801 104 E CB -0.147 29.599 29.700 0.078 0.000 0.746 104 E HN 0.207 nan 8.360 nan 0.000 0.450 105 M N 0.717 120.433 119.600 0.194 0.000 2.132 105 M HA -0.129 4.360 4.480 0.015 0.000 0.263 105 M C 2.326 178.788 176.300 0.270 0.000 1.065 105 M CA 1.311 56.755 55.300 0.241 0.000 1.122 105 M CB -0.358 32.402 32.600 0.267 0.000 1.365 105 M HN -0.052 nan 8.290 nan 0.000 0.411 106 S N -0.803 115.078 115.700 0.302 0.000 2.372 106 S HA -0.249 4.230 4.470 0.015 0.000 0.227 106 S C 1.925 176.384 174.600 -0.234 0.000 1.044 106 S CA 1.898 60.050 58.200 -0.080 0.000 1.050 106 S CB -0.589 62.392 63.200 -0.365 0.000 0.901 106 S HN 0.656 nan 8.310 nan 0.000 0.447 107 Y N 1.610 121.873 120.300 -0.062 0.000 2.293 107 Y HA -0.019 4.541 4.550 0.016 0.000 0.291 107 Y C 2.496 178.392 175.900 -0.006 0.000 1.137 107 Y CA 1.400 59.472 58.100 -0.047 0.000 1.202 107 Y CB -0.083 38.350 38.460 -0.044 0.000 0.990 107 Y HN 0.264 nan 8.280 nan 0.000 0.537 108 K N -0.390 120.097 120.400 0.145 0.000 2.026 108 K HA -0.149 4.180 4.320 0.015 0.000 0.208 108 K C 2.005 178.650 176.600 0.074 0.000 1.048 108 K CA 1.565 57.915 56.287 0.105 0.000 0.929 108 K CB -0.695 31.863 32.500 0.097 0.000 0.713 108 K HN 0.128 nan 8.250 nan 0.000 0.439 109 V N 1.813 121.755 119.914 0.046 0.000 2.219 109 V HA -0.315 3.814 4.120 0.015 0.000 0.248 109 V C 2.320 178.414 176.094 -0.000 0.000 1.053 109 V CA 2.471 64.775 62.300 0.007 0.000 1.009 109 V CB -1.028 30.756 31.823 -0.064 0.000 0.636 109 V HN 0.414 nan 8.190 nan 0.000 0.445 110 T N -0.550 113.979 114.554 -0.042 0.000 2.685 110 T HA -0.290 4.069 4.350 0.015 0.000 0.268 110 T C 1.792 176.525 174.700 0.056 0.000 1.034 110 T CA 2.079 64.170 62.100 -0.015 0.000 1.149 110 T CB -0.361 68.479 68.868 -0.046 0.000 0.860 110 T HN 0.613 nan 8.240 nan 0.000 0.449 111 E N 0.311 120.560 120.200 0.082 0.000 2.106 111 E HA 0.008 4.368 4.350 0.015 0.000 0.192 111 E C 2.238 178.888 176.600 0.085 0.000 0.984 111 E CA 0.456 56.909 56.400 0.088 0.000 0.806 111 E CB -0.215 29.539 29.700 0.090 0.000 0.750 111 E HN 0.380 nan 8.360 nan 0.000 0.458 112 L N 0.896 122.174 121.223 0.092 0.000 1.989 112 L HA -0.232 4.118 4.340 0.015 0.000 0.211 112 L C 2.276 179.273 176.870 0.212 0.000 1.071 112 L CA 1.309 56.223 54.840 0.124 0.000 0.749 112 L CB -0.182 41.954 42.059 0.128 0.000 0.890 112 L HN 0.206 nan 8.230 nan 0.000 0.431 113 L N -0.534 120.802 121.223 0.187 0.000 2.127 113 L HA -0.243 4.106 4.340 0.015 0.000 0.211 113 L C 2.389 179.391 176.870 0.219 0.000 1.089 113 L CA 1.267 56.244 54.840 0.228 0.000 0.757 113 L CB -0.649 41.450 42.059 0.068 0.000 0.899 113 L HN 0.334 nan 8.230 nan 0.000 0.434 114 E N -0.033 120.249 120.200 0.137 0.000 2.204 114 E HA -0.250 4.109 4.350 0.015 0.000 0.195 114 E C 2.033 178.689 176.600 0.093 0.000 0.990 114 E CA 0.835 57.299 56.400 0.106 0.000 0.821 114 E CB -0.015 29.732 29.700 0.079 0.000 0.750 114 E HN 0.489 nan 8.360 nan 0.000 0.477 115 E N -0.172 120.076 120.200 0.080 0.000 2.106 115 E HA -0.148 4.211 4.350 0.015 0.000 0.192 115 E C 1.501 178.054 176.600 -0.078 0.000 0.984 115 E CA 0.597 56.984 56.400 -0.021 0.000 0.806 115 E CB 0.059 29.708 29.700 -0.086 0.000 0.750 115 E HN 0.168 nan 8.360 nan 0.000 0.458 116 F N 0.695 120.655 119.950 0.016 0.000 2.000 116 F HA -0.096 4.441 4.527 0.017 0.000 0.295 116 F C 1.629 177.440 175.800 0.019 0.000 1.159 116 F CA 0.967 58.977 58.000 0.017 0.000 1.171 116 F CB -0.225 38.785 39.000 0.016 0.000 0.971 116 F HN -0.164 nan 8.300 nan 0.000 0.479 117 S N 0.340 116.176 115.700 0.227 0.000 2.521 117 S HA 0.342 4.822 4.470 0.015 0.000 0.295 117 S C -1.916 172.743 174.600 0.099 0.000 1.098 117 S CA -1.744 56.532 58.200 0.127 0.000 0.999 117 S CB 1.590 64.858 63.200 0.113 0.000 1.034 117 S HN -0.172 nan 8.310 nan 0.000 0.483 118 P HA -0.067 nan 4.420 nan 0.000 0.218 118 P C 0.415 177.753 177.300 0.063 0.000 1.146 118 P CA 0.847 63.983 63.100 0.059 0.000 0.813 118 P CB -0.081 31.645 31.700 0.044 0.000 0.778 119 V N 1.838 121.790 119.914 0.064 0.000 2.162 119 V HA 0.082 4.211 4.120 0.015 0.000 0.255 119 V C 0.320 176.458 176.094 0.074 0.000 1.304 119 V CA -0.202 62.134 62.300 0.061 0.000 1.198 119 V CB 0.347 32.199 31.823 0.049 0.000 1.333 119 V HN -0.195 nan 8.190 nan 0.000 0.493 120 V N 3.669 123.629 119.914 0.077 0.000 2.435 120 V HA 0.446 4.575 4.120 0.015 0.000 0.290 120 V C 0.045 176.193 176.094 0.091 0.000 1.030 120 V CA -0.665 61.686 62.300 0.086 0.000 0.881 120 V CB 1.975 33.839 31.823 0.069 0.000 0.983 120 V HN 0.810 nan 8.190 nan 0.000 0.445 121 E N 4.567 124.847 120.200 0.134 0.000 2.171 121 E HA 0.547 4.906 4.350 0.015 0.000 0.271 121 E C -0.690 176.010 176.600 0.167 0.000 0.916 121 E CA -0.850 55.640 56.400 0.152 0.000 0.774 121 E CB 1.349 31.152 29.700 0.173 0.000 1.128 121 E HN 0.605 nan 8.360 nan 0.000 0.403 122 R N 3.672 124.234 120.500 0.103 0.000 2.346 122 R HA 0.416 4.765 4.340 0.015 0.000 0.311 122 R C -0.559 175.798 176.300 0.095 0.000 0.983 122 R CA -0.675 55.450 56.100 0.042 0.000 0.880 122 R CB 1.186 31.466 30.300 -0.034 0.000 1.100 122 R HN 0.458 nan 8.270 nan 0.000 0.453 123 L N 3.715 124.982 121.223 0.074 0.000 2.301 123 L HA 0.340 4.689 4.340 0.015 0.000 0.278 123 L C 0.490 177.386 176.870 0.043 0.000 1.022 123 L CA 0.288 55.187 54.840 0.098 0.000 0.854 123 L CB 1.020 43.179 42.059 0.166 0.000 1.226 123 L HN 1.012 nan 8.230 nan 0.000 0.429 124 G N 3.040 111.888 108.800 0.080 0.000 2.569 124 G HA2 -0.344 3.625 3.960 0.015 0.000 0.259 124 G HA3 -0.344 3.625 3.960 0.015 0.000 0.259 124 G C 0.268 175.302 174.900 0.223 0.000 1.263 124 G CA 0.478 45.658 45.100 0.133 0.000 0.928 124 G HN 0.568 nan 8.290 nan 0.000 0.572 125 F N 1.132 121.019 119.950 -0.105 0.000 2.698 125 F HA 0.169 4.705 4.527 0.014 0.000 0.295 125 F C 2.155 177.694 175.800 -0.436 0.000 1.124 125 F CA 0.783 58.695 58.000 -0.146 0.000 1.426 125 F CB 0.390 39.468 39.000 0.130 0.000 1.120 125 F HN 0.485 nan 8.300 nan 0.000 0.583 126 D N -1.643 118.609 120.400 -0.247 0.000 2.520 126 D HA 0.065 4.714 4.640 0.015 0.000 0.223 126 D C -0.083 176.007 176.300 -0.350 0.000 1.186 126 D CA 0.079 53.781 54.000 -0.497 0.000 0.821 126 D CB -0.365 40.175 40.800 -0.434 0.000 1.072 126 D HN 0.161 nan 8.370 nan 0.000 0.518 127 E N 0.380 120.426 120.200 -0.257 0.000 2.212 127 E HA 0.498 4.858 4.350 0.015 0.000 0.268 127 E C -0.664 175.755 176.600 -0.302 0.000 0.902 127 E CA -0.767 55.450 56.400 -0.306 0.000 0.779 127 E CB 1.696 31.310 29.700 -0.142 0.000 1.172 127 E HN 0.004 nan 8.360 nan 0.000 0.409 128 N N 2.219 120.660 118.700 -0.432 0.000 2.287 128 N HA 0.339 5.088 4.740 0.015 0.000 0.289 128 N C -1.425 173.864 175.510 -0.369 0.000 1.066 128 N CA -0.456 52.425 53.050 -0.280 0.000 0.841 128 N CB 1.578 39.950 38.487 -0.192 0.000 1.599 128 N HN 0.236 nan 8.380 nan 0.000 0.476 129 F N 0.710 120.671 119.950 0.018 0.000 2.450 129 F HA 0.549 5.086 4.527 0.016 0.000 0.332 129 F C 0.408 176.214 175.800 0.011 0.000 1.093 129 F CA -0.742 57.283 58.000 0.042 0.000 1.003 129 F CB 1.562 40.599 39.000 0.062 0.000 1.151 129 F HN -0.018 nan 8.300 nan 0.000 0.474 130 V N 1.449 121.478 119.914 0.192 0.000 2.709 130 V HA 0.253 4.382 4.120 0.015 0.000 0.308 130 V C -0.900 175.262 176.094 0.114 0.000 1.062 130 V CA -0.965 61.405 62.300 0.118 0.000 0.901 130 V CB 1.937 33.791 31.823 0.052 0.000 1.003 130 V HN 0.635 nan 8.190 nan 0.000 0.425 131 D N 3.774 124.228 120.400 0.090 0.000 2.365 131 D HA 0.272 4.921 4.640 0.015 0.000 0.237 131 D C 0.539 176.875 176.300 0.059 0.000 1.190 131 D CA -0.072 53.968 54.000 0.066 0.000 0.867 131 D CB 1.410 42.238 40.800 0.046 0.000 1.050 131 D HN 0.526 nan 8.370 nan 0.000 0.491 132 L N 3.193 124.449 121.223 0.054 0.000 2.611 132 L HA 0.012 4.361 4.340 0.015 0.000 0.229 132 L C 2.021 178.919 176.870 0.046 0.000 1.137 132 L CA 0.018 54.889 54.840 0.050 0.000 0.901 132 L CB -0.056 42.026 42.059 0.038 0.000 1.098 132 L HN 0.332 nan 8.230 nan 0.000 0.456 133 T N -0.630 113.949 114.554 0.041 0.000 2.684 133 T HA -0.218 4.141 4.350 0.015 0.000 0.267 133 T C 1.723 176.443 174.700 0.035 0.000 1.036 133 T CA 1.400 63.521 62.100 0.035 0.000 1.148 133 T CB -0.016 68.869 68.868 0.028 0.000 0.863 133 T HN 0.373 nan 8.240 nan 0.000 0.436 134 E N 0.294 120.516 120.200 0.036 0.000 2.106 134 E HA -0.057 4.302 4.350 0.015 0.000 0.192 134 E C 2.159 178.783 176.600 0.039 0.000 0.984 134 E CA 0.781 57.202 56.400 0.035 0.000 0.806 134 E CB -0.166 29.554 29.700 0.034 0.000 0.750 134 E HN 0.440 nan 8.360 nan 0.000 0.458 135 M N 0.227 119.857 119.600 0.050 0.000 2.099 135 M HA -0.154 4.335 4.480 0.015 0.000 0.262 135 M C 2.150 178.482 176.300 0.052 0.000 1.067 135 M CA 1.170 56.506 55.300 0.059 0.000 1.124 135 M CB 0.134 32.785 32.600 0.084 0.000 1.353 135 M HN -0.015 nan 8.290 nan 0.000 0.410 136 V N 0.641 120.583 119.914 0.047 0.000 2.332 136 V HA -0.255 3.874 4.120 0.015 0.000 0.248 136 V C 2.396 178.511 176.094 0.035 0.000 1.055 136 V CA 1.849 64.174 62.300 0.041 0.000 1.038 136 V CB -0.834 31.011 31.823 0.038 0.000 0.651 136 V HN 0.494 nan 8.190 nan 0.000 0.450 137 E N -0.113 120.107 120.200 0.033 0.000 2.106 137 E HA -0.209 4.150 4.350 0.015 0.000 0.192 137 E C 2.294 178.909 176.600 0.026 0.000 0.984 137 E CA 1.012 57.428 56.400 0.027 0.000 0.806 137 E CB -0.105 29.610 29.700 0.025 0.000 0.750 137 E HN 0.518 nan 8.360 nan 0.000 0.458 138 K N 0.627 121.044 120.400 0.029 0.000 2.057 138 K HA -0.090 4.239 4.320 0.015 0.000 0.206 138 K C 2.169 178.785 176.600 0.027 0.000 1.050 138 K CA 0.690 56.992 56.287 0.026 0.000 0.935 138 K CB 0.111 32.629 32.500 0.029 0.000 0.715 138 K HN -0.020 nan 8.250 nan 0.000 0.439 139 R N 0.538 121.057 120.500 0.032 0.000 2.070 139 R HA -0.120 4.230 4.340 0.015 0.000 0.233 139 R C 2.491 178.806 176.300 0.025 0.000 1.137 139 R CA 1.397 57.516 56.100 0.031 0.000 0.945 139 R CB -0.649 29.673 30.300 0.037 0.000 0.845 139 R HN 0.192 nan 8.270 nan 0.000 0.430 140 L N 1.117 122.355 121.223 0.026 0.000 2.043 140 L HA -0.262 4.087 4.340 0.015 0.000 0.212 140 L C 2.604 179.485 176.870 0.018 0.000 1.075 140 L CA 1.509 56.362 54.840 0.022 0.000 0.752 140 L CB -0.482 41.591 42.059 0.023 0.000 0.891 140 L HN 0.284 nan 8.230 nan 0.000 0.432 141 Q N -0.788 119.023 119.800 0.018 0.000 2.248 141 Q HA -0.302 4.047 4.340 0.015 0.000 0.208 141 Q C 2.186 178.194 176.000 0.013 0.000 0.984 141 Q CA 1.562 57.374 55.803 0.015 0.000 0.875 141 Q CB -0.070 28.677 28.738 0.015 0.000 0.910 141 Q HN 0.432 nan 8.270 nan 0.000 0.433 142 Q N -0.165 119.644 119.800 0.015 0.000 2.245 142 Q HA 0.046 4.395 4.340 0.015 0.000 0.201 142 Q C -0.029 175.978 176.000 0.012 0.000 0.955 142 Q CA 0.429 56.240 55.803 0.013 0.000 0.870 142 Q CB 0.402 29.149 28.738 0.015 0.000 0.945 142 Q HN 0.234 nan 8.270 nan 0.000 0.461 143 L N 1.652 122.883 121.223 0.013 0.000 2.399 143 L HA 0.247 4.596 4.340 0.015 0.000 0.266 143 L C 0.264 177.140 176.870 0.010 0.000 1.114 143 L CA -0.939 53.908 54.840 0.012 0.000 0.804 143 L CB 0.793 42.860 42.059 0.014 0.000 1.146 143 L HN 0.167 nan 8.230 nan 0.000 0.451 144 Q N 0.783 120.588 119.800 0.009 0.000 2.199 144 Q HA 0.278 4.628 4.340 0.015 0.000 0.232 144 Q C 1.011 177.016 176.000 0.008 0.000 0.969 144 Q CA -0.544 55.264 55.803 0.008 0.000 0.925 144 Q CB 0.730 29.472 28.738 0.006 0.000 1.198 144 Q HN 0.634 nan 8.270 nan 0.000 0.494 145 S N 1.508 117.212 115.700 0.007 0.000 2.390 145 S HA -0.244 4.235 4.470 0.015 0.000 0.234 145 S C 1.238 175.842 174.600 0.006 0.000 1.063 145 S CA 2.165 60.369 58.200 0.006 0.000 1.108 145 S CB -0.394 62.809 63.200 0.005 0.000 0.975 145 S HN 0.699 nan 8.310 nan 0.000 0.442 146 D N 2.098 122.502 120.400 0.006 0.000 2.078 146 D HA -0.198 4.451 4.640 0.015 0.000 0.193 146 D C 1.769 178.073 176.300 0.006 0.000 0.990 146 D CA 1.411 55.414 54.000 0.005 0.000 0.827 146 D CB -0.734 40.069 40.800 0.005 0.000 0.975 146 D HN 0.747 nan 8.370 nan 0.000 0.451 147 E N 0.753 120.957 120.200 0.007 0.000 2.516 147 E HA -0.052 4.307 4.350 0.015 0.000 0.199 147 E C 2.120 178.726 176.600 0.010 0.000 1.069 147 E CA -0.003 56.402 56.400 0.008 0.000 0.876 147 E CB -0.316 29.388 29.700 0.008 0.000 0.843 147 E HN 0.272 nan 8.360 nan 0.000 0.530 148 L N 0.908 122.137 121.223 0.010 0.000 2.418 148 L HA -0.003 4.346 4.340 0.015 0.000 0.218 148 L C 1.683 178.561 176.870 0.014 0.000 1.125 148 L CA 0.809 55.657 54.840 0.013 0.000 0.835 148 L CB 0.173 42.239 42.059 0.013 0.000 0.953 148 L HN 0.011 nan 8.230 nan 0.000 0.454 149 S N -0.546 115.161 115.700 0.011 0.000 2.528 149 S HA 0.210 4.689 4.470 0.015 0.000 0.219 149 S C 1.694 176.300 174.600 0.010 0.000 0.985 149 S CA 0.431 58.638 58.200 0.011 0.000 0.914 149 S CB 0.156 63.361 63.200 0.009 0.000 0.776 149 S HN 0.468 nan 8.310 nan 0.000 0.526 150 A N 1.140 123.965 122.820 0.009 0.000 2.275 150 A HA 0.422 4.751 4.320 0.015 0.000 0.212 150 A C 0.725 178.314 177.584 0.007 0.000 1.201 150 A CA -0.189 51.852 52.037 0.006 0.000 0.843 150 A CB -0.144 18.859 19.000 0.005 0.000 0.873 150 A HN 0.270 nan 8.150 nan 0.000 0.492 151 V N 2.713 122.633 119.914 0.011 0.000 2.458 151 V HA 0.244 4.373 4.120 0.015 0.000 0.287 151 V C 0.891 176.991 176.094 0.010 0.000 1.009 151 V CA 0.925 63.232 62.300 0.013 0.000 1.091 151 V CB -0.069 31.765 31.823 0.020 0.000 0.960 151 V HN 0.628 nan 8.190 nan 0.000 0.476 152 T N 2.436 116.992 114.554 0.002 0.000 2.926 152 T HA 0.679 5.038 4.350 0.015 0.000 0.289 152 T C -0.340 174.353 174.700 -0.012 0.000 1.054 152 T CA -0.743 61.354 62.100 -0.006 0.000 1.015 152 T CB 1.875 70.734 68.868 -0.015 0.000 1.167 152 T HN 0.381 nan 8.240 nan 0.000 0.526 153 V N 0.726 120.627 119.914 -0.023 0.000 3.083 153 V HA 0.645 4.774 4.120 0.015 0.000 0.306 153 V C 0.040 176.107 176.094 -0.045 0.000 1.077 153 V CA -0.240 62.041 62.300 -0.031 0.000 1.073 153 V CB 1.698 33.497 31.823 -0.040 0.000 1.081 153 V HN 1.113 nan 8.190 nan 0.000 0.474 154 S N 2.967 118.638 115.700 -0.048 0.000 2.596 154 S HA 0.732 5.211 4.470 0.015 0.000 0.318 154 S C -0.063 174.485 174.600 -0.086 0.000 1.097 154 S CA 0.434 58.595 58.200 -0.065 0.000 1.080 154 S CB 0.265 63.438 63.200 -0.046 0.000 0.991 154 S HN 2.108 nan 8.310 nan 0.000 0.471 155 G N 4.058 112.769 108.800 -0.148 0.000 2.632 155 G HA2 -0.152 3.817 3.960 0.015 0.000 0.224 155 G HA3 -0.152 3.817 3.960 0.015 0.000 0.224 155 G C -0.777 173.961 174.900 -0.270 0.000 1.341 155 G CA -0.688 44.270 45.100 -0.237 0.000 0.880 155 G HN 0.834 nan 8.290 nan 0.000 0.566 156 H N -0.894 118.068 119.070 -0.180 0.000 2.690 156 H HA 0.426 4.980 4.556 -0.004 0.000 0.365 156 H C 0.241 175.530 175.328 -0.065 0.000 1.142 156 H CA 0.600 56.512 56.048 -0.228 0.000 1.417 156 H CB 1.192 30.689 29.762 -0.443 0.000 1.446 156 H HN 0.408 nan 8.280 nan 0.000 0.599 157 V N 3.905 123.871 119.914 0.086 0.000 2.417 157 V HA 0.000 4.129 4.120 0.015 0.000 0.291 157 V C -0.247 175.939 176.094 0.152 0.000 1.024 157 V CA -0.842 61.511 62.300 0.089 0.000 0.861 157 V CB 1.109 32.940 31.823 0.014 0.000 0.985 157 V HN 0.624 nan 8.190 nan 0.000 0.436 158 Y N 5.851 126.206 120.300 0.091 0.000 2.717 158 Y HA 0.030 4.593 4.550 0.022 0.000 0.330 158 Y C 1.261 177.180 175.900 0.031 0.000 1.217 158 Y CA 1.348 59.509 58.100 0.102 0.000 1.506 158 Y CB 0.044 38.551 38.460 0.078 0.000 1.268 158 Y HN 0.936 nan 8.280 nan 0.000 0.561 159 N N 3.911 122.195 118.700 -0.694 0.000 2.741 159 N HA -0.340 4.409 4.740 0.015 0.000 0.250 159 N C -0.451 174.904 175.510 -0.257 0.000 1.115 159 N CA 1.228 53.907 53.050 -0.619 0.000 0.724 159 N CB -1.638 36.421 38.487 -0.713 0.000 1.090 159 N HN 0.895 nan 8.380 nan 0.000 0.558 160 N N -1.054 117.569 118.700 -0.128 0.000 2.710 160 N HA -0.276 4.473 4.740 0.015 0.000 0.249 160 N C -0.718 174.763 175.510 -0.048 0.000 1.059 160 N CA 1.101 54.117 53.050 -0.056 0.000 0.720 160 N CB -0.530 37.929 38.487 -0.047 0.000 0.983 160 N HN 0.679 nan 8.380 nan 0.000 0.544 161 Q N 0.448 120.224 119.800 -0.039 0.000 2.332 161 Q HA 0.146 4.496 4.340 0.015 0.000 0.263 161 Q C -0.227 175.764 176.000 -0.015 0.000 0.979 161 Q CA 0.205 55.995 55.803 -0.021 0.000 0.885 161 Q CB 0.738 29.475 28.738 -0.002 0.000 1.218 161 Q HN 0.158 nan 8.270 nan 0.000 0.405 162 S N 3.228 118.934 115.700 0.011 0.000 2.525 162 S HA 0.070 4.549 4.470 0.015 0.000 0.285 162 S C 0.127 174.761 174.600 0.056 0.000 1.283 162 S CA -0.302 57.916 58.200 0.030 0.000 1.072 162 S CB 0.028 63.255 63.200 0.046 0.000 0.867 162 S HN 0.368 nan 8.310 nan 0.000 0.492 163 I N 4.065 124.663 120.570 0.046 0.000 2.575 163 I HA 0.164 4.343 4.170 0.015 0.000 0.285 163 I C 0.687 176.917 176.117 0.188 0.000 1.085 163 I CA 0.123 61.490 61.300 0.110 0.000 1.403 163 I CB 0.441 38.470 38.000 0.050 0.000 1.409 163 I HN 0.447 nan 8.210 nan 0.000 0.557 164 N N 5.878 124.784 118.700 0.344 0.000 2.569 164 N HA 0.281 5.030 4.740 0.015 0.000 0.254 164 N C 0.295 175.863 175.510 0.097 0.000 1.004 164 N CA -0.333 52.801 53.050 0.140 0.000 0.904 164 N CB 1.113 39.612 38.487 0.020 0.000 1.165 164 N HN 0.565 nan 8.380 nan 0.000 0.513 165 L N 2.769 124.032 121.223 0.066 0.000 2.456 165 L HA 0.021 4.370 4.340 0.015 0.000 0.224 165 L C 1.667 178.549 176.870 0.021 0.000 1.148 165 L CA 0.773 55.644 54.840 0.051 0.000 0.825 165 L CB 0.046 42.127 42.059 0.036 0.000 0.937 165 L HN 0.507 nan 8.230 nan 0.000 0.450 166 L N -1.121 120.100 121.223 -0.003 0.000 2.591 166 L HA 0.053 4.402 4.340 0.015 0.000 0.228 166 L C 0.561 177.401 176.870 -0.049 0.000 1.133 166 L CA 0.057 54.885 54.840 -0.020 0.000 0.880 166 L CB -0.190 41.857 42.059 -0.021 0.000 1.033 166 L HN 0.136 nan 8.230 nan 0.000 0.450 167 D N 0.597 120.944 120.400 -0.088 0.000 2.339 167 D HA 0.018 4.667 4.640 0.015 0.000 0.241 167 D C 1.006 177.271 176.300 -0.059 0.000 1.183 167 D CA 0.086 53.987 54.000 -0.165 0.000 0.859 167 D CB 2.166 42.649 40.800 -0.529 0.000 1.067 167 D HN -0.179 nan 8.370 nan 0.000 0.484 168 V N 5.119 125.012 119.914 -0.035 0.000 2.380 168 V HA -0.246 3.883 4.120 0.015 0.000 0.251 168 V C 2.079 178.194 176.094 0.036 0.000 1.063 168 V CA 1.756 64.058 62.300 0.005 0.000 1.055 168 V CB -0.166 31.658 31.823 0.001 0.000 0.657 168 V HN 0.608 nan 8.190 nan 0.000 0.455 169 L N -1.193 120.054 121.223 0.039 0.000 2.313 169 L HA -0.033 4.317 4.340 0.015 0.000 0.214 169 L C 2.445 179.443 176.870 0.214 0.000 1.119 169 L CA 0.806 55.708 54.840 0.102 0.000 0.809 169 L CB -0.717 41.400 42.059 0.098 0.000 0.933 169 L HN 0.367 nan 8.230 nan 0.000 0.449 170 H N -0.079 119.003 119.070 0.021 0.000 2.333 170 H HA -0.034 4.533 4.556 0.017 0.000 0.302 170 H C 2.295 177.635 175.328 0.020 0.000 1.075 170 H CA 1.030 57.091 56.048 0.022 0.000 1.348 170 H CB -0.023 29.751 29.762 0.021 0.000 1.393 170 H HN 0.024 nan 8.280 nan 0.000 0.509 171 I N 0.889 121.552 120.570 0.154 0.000 2.151 171 I HA -0.290 3.889 4.170 0.015 0.000 0.243 171 I C 2.280 178.434 176.117 0.063 0.000 1.080 171 I CA 1.407 62.757 61.300 0.084 0.000 1.339 171 I CB -0.830 37.204 38.000 0.057 0.000 1.039 171 I HN 0.242 nan 8.210 nan 0.000 0.409 172 R N 0.298 120.836 120.500 0.063 0.000 2.081 172 R HA -0.106 4.243 4.340 0.015 0.000 0.235 172 R C 2.407 178.735 176.300 0.047 0.000 1.131 172 R CA 1.040 57.170 56.100 0.050 0.000 0.960 172 R CB -0.388 29.941 30.300 0.048 0.000 0.856 172 R HN 0.305 nan 8.270 nan 0.000 0.436 173 L N 0.632 121.888 121.223 0.055 0.000 2.083 173 L HA -0.182 4.168 4.340 0.015 0.000 0.209 173 L C 2.280 179.163 176.870 0.022 0.000 1.083 173 L CA 1.136 55.998 54.840 0.036 0.000 0.752 173 L CB -0.384 41.692 42.059 0.030 0.000 0.899 173 L HN 0.203 nan 8.230 nan 0.000 0.433 174 L N -1.366 119.871 121.223 0.023 0.000 2.027 174 L HA -0.177 4.172 4.340 0.015 0.000 0.206 174 L C 2.561 179.439 176.870 0.013 0.000 1.074 174 L CA 0.802 55.649 54.840 0.012 0.000 0.745 174 L CB -0.752 41.315 42.059 0.014 0.000 0.898 174 L HN 0.042 nan 8.230 nan 0.000 0.433 175 V N 0.769 120.696 119.914 0.023 0.000 2.332 175 V HA -0.258 3.871 4.120 0.015 0.000 0.248 175 V C 2.717 178.823 176.094 0.020 0.000 1.055 175 V CA 2.085 64.399 62.300 0.023 0.000 1.038 175 V CB -1.429 30.412 31.823 0.030 0.000 0.651 175 V HN 0.596 nan 8.190 nan 0.000 0.450 176 G N 0.343 109.155 108.800 0.020 0.000 2.529 176 G HA2 -0.369 3.600 3.960 0.015 0.000 0.219 176 G HA3 -0.369 3.600 3.960 0.015 0.000 0.219 176 G C 1.884 176.783 174.900 -0.002 0.000 1.177 176 G CA 1.741 46.849 45.100 0.013 0.000 0.773 176 G HN 0.675 nan 8.290 nan 0.000 0.573 177 S N -0.131 115.569 115.700 -0.001 0.000 2.382 177 S HA -0.131 4.348 4.470 0.015 0.000 0.228 177 S C 2.231 176.819 174.600 -0.021 0.000 1.027 177 S CA 1.699 59.893 58.200 -0.011 0.000 0.991 177 S CB -0.386 62.810 63.200 -0.008 0.000 0.823 177 S HN 0.537 nan 8.310 nan 0.000 0.469 178 Q N 0.779 120.573 119.800 -0.011 0.000 2.050 178 Q HA 0.024 4.373 4.340 0.015 0.000 0.202 178 Q C 2.238 178.233 176.000 -0.008 0.000 0.980 178 Q CA 1.892 57.691 55.803 -0.006 0.000 0.840 178 Q CB -0.469 28.275 28.738 0.009 0.000 0.898 178 Q HN 0.663 nan 8.270 nan 0.000 0.424 179 I N 0.482 121.047 120.570 -0.008 0.000 2.163 179 I HA -0.329 3.850 4.170 0.015 0.000 0.243 179 I C 2.422 178.448 176.117 -0.153 0.000 1.085 179 I CA 1.081 62.358 61.300 -0.039 0.000 1.347 179 I CB -0.534 37.455 38.000 -0.019 0.000 1.044 179 I HN 0.186 nan 8.210 nan 0.000 0.408 180 A N 0.929 123.674 122.820 -0.125 0.000 1.883 180 A HA -0.215 4.114 4.320 0.015 0.000 0.217 180 A C 2.581 180.087 177.584 -0.129 0.000 1.186 180 A CA 2.061 54.009 52.037 -0.150 0.000 0.624 180 A CB -0.983 17.964 19.000 -0.088 0.000 0.822 180 A HN 0.452 nan 8.150 nan 0.000 0.444 181 A N -0.297 122.476 122.820 -0.077 0.000 1.986 181 A HA -0.221 4.108 4.320 0.015 0.000 0.220 181 A C 1.906 179.466 177.584 -0.040 0.000 1.171 181 A CA 1.854 53.858 52.037 -0.054 0.000 0.640 181 A CB -0.509 18.468 19.000 -0.038 0.000 0.811 181 A HN 0.698 nan 8.150 nan 0.000 0.451 182 E N -0.748 119.428 120.200 -0.041 0.000 2.051 182 E HA -0.110 4.249 4.350 0.015 0.000 0.189 182 E C 2.095 178.708 176.600 0.021 0.000 0.979 182 E CA 1.199 57.630 56.400 0.052 0.000 0.803 182 E CB -0.288 29.524 29.700 0.187 0.000 0.761 182 E HN 0.670 nan 8.360 nan 0.000 0.451 183 M N 0.578 119.969 119.600 -0.348 0.000 2.082 183 M HA -0.232 4.257 4.480 0.015 0.000 0.258 183 M C 2.337 178.589 176.300 -0.082 0.000 1.069 183 M CA 1.707 56.771 55.300 -0.393 0.000 1.102 183 M CB -0.359 31.880 32.600 -0.603 0.000 1.336 183 M HN 0.012 nan 8.290 nan 0.000 0.404 184 R N -0.217 120.236 120.500 -0.077 0.000 2.073 184 R HA -0.109 4.240 4.340 0.015 0.000 0.234 184 R C 2.231 178.563 176.300 0.053 0.000 1.134 184 R CA 1.041 57.132 56.100 -0.016 0.000 0.952 184 R CB -0.452 29.825 30.300 -0.038 0.000 0.850 184 R HN 0.347 nan 8.270 nan 0.000 0.433 185 E N 0.792 121.025 120.200 0.055 0.000 2.097 185 E HA -0.179 4.181 4.350 0.015 0.000 0.196 185 E C 1.915 178.605 176.600 0.149 0.000 1.000 185 E CA 1.558 58.019 56.400 0.101 0.000 0.804 185 E CB -0.168 29.582 29.700 0.083 0.000 0.740 185 E HN 0.330 nan 8.360 nan 0.000 0.454 186 A N 0.503 123.415 122.820 0.153 0.000 1.898 186 A HA -0.140 4.190 4.320 0.015 0.000 0.216 186 A C 2.317 179.984 177.584 0.138 0.000 1.181 186 A CA 1.570 53.707 52.037 0.167 0.000 0.620 186 A CB -0.464 18.700 19.000 0.272 0.000 0.819 186 A HN 0.198 nan 8.150 nan 0.000 0.442 187 M N -2.364 117.314 119.600 0.130 0.000 2.117 187 M HA -0.141 4.348 4.480 0.015 0.000 0.262 187 M C 2.276 178.648 176.300 0.121 0.000 1.065 187 M CA 1.958 57.324 55.300 0.111 0.000 1.114 187 M CB -0.475 32.178 32.600 0.089 0.000 1.361 187 M HN 0.608 nan 8.290 nan 0.000 0.408 188 Y N 1.528 121.851 120.300 0.038 0.000 2.133 188 Y HA -0.220 4.343 4.550 0.021 0.000 0.287 188 Y C 2.174 178.096 175.900 0.036 0.000 1.134 188 Y CA 1.772 59.893 58.100 0.035 0.000 1.133 188 Y CB -0.321 38.152 38.460 0.022 0.000 0.987 188 Y HN 0.243 nan 8.280 nan 0.000 0.502 189 N N 0.098 118.851 118.700 0.088 0.000 2.104 189 N HA -0.181 4.568 4.740 0.015 0.000 0.190 189 N C 1.614 177.100 175.510 -0.040 0.000 1.024 189 N CA 1.868 54.927 53.050 0.014 0.000 0.853 189 N CB -0.365 38.173 38.487 0.084 0.000 1.008 189 N HN 0.576 nan 8.380 nan 0.000 0.424 190 Q N -0.755 119.043 119.800 -0.004 0.000 2.391 190 Q HA 0.259 4.609 4.340 0.015 0.000 0.211 190 Q C 0.964 176.956 176.000 -0.013 0.000 0.908 190 Q CA 0.362 56.164 55.803 -0.000 0.000 0.920 190 Q CB 0.728 29.486 28.738 0.033 0.000 1.056 190 Q HN 0.298 nan 8.270 nan 0.000 0.523 191 L N -1.985 119.225 121.223 -0.022 0.000 3.086 191 L HA 0.371 4.720 4.340 0.015 0.000 0.274 191 L C 0.801 177.637 176.870 -0.056 0.000 1.184 191 L CA 0.129 54.963 54.840 -0.011 0.000 1.002 191 L CB 1.114 43.200 42.059 0.045 0.000 1.383 191 L HN 0.189 nan 8.230 nan 0.000 0.582 192 G N 1.418 110.106 108.800 -0.187 0.000 2.160 192 G HA2 -0.263 3.706 3.960 0.015 0.000 0.251 192 G HA3 -0.263 3.706 3.960 0.015 0.000 0.251 192 G C -0.125 174.701 174.900 -0.124 0.000 1.008 192 G CA 0.184 45.084 45.100 -0.334 0.000 0.724 192 G HN 0.218 nan 8.290 nan 0.000 0.514 193 L N 0.823 122.073 121.223 0.045 0.000 2.365 193 L HA 0.728 5.077 4.340 0.015 0.000 0.273 193 L C 0.722 177.760 176.870 0.279 0.000 1.000 193 L CA -0.466 54.485 54.840 0.185 0.000 0.819 193 L CB 2.282 44.447 42.059 0.178 0.000 1.284 193 L HN 0.330 nan 8.230 nan 0.000 0.418 194 T N -0.760 113.939 114.554 0.241 0.000 2.918 194 T HA 0.917 5.276 4.350 0.015 0.000 0.286 194 T C -0.099 174.648 174.700 0.078 0.000 1.026 194 T CA -0.575 61.613 62.100 0.146 0.000 1.031 194 T CB 2.317 71.223 68.868 0.062 0.000 1.046 194 T HN 0.815 nan 8.240 nan 0.000 0.479 195 G N -0.586 108.227 108.800 0.021 0.000 2.548 195 G HA2 0.520 4.489 3.960 0.015 0.000 0.301 195 G HA3 0.520 4.489 3.960 0.015 0.000 0.301 195 G C -1.305 173.574 174.900 -0.034 0.000 1.349 195 G CA -0.715 44.379 45.100 -0.010 0.000 0.792 195 G HN 0.994 nan 8.290 nan 0.000 0.481 196 C N -0.272 119.001 119.300 -0.045 0.000 2.358 196 C HA 0.953 5.422 4.460 0.015 0.000 0.354 196 C C 0.739 175.689 174.990 -0.066 0.000 1.183 196 C CA 0.325 59.325 59.018 -0.029 0.000 2.150 196 C CB 0.787 28.531 27.740 0.007 0.000 2.361 196 C HN 1.151 nan 8.230 nan 0.000 0.535 197 A N 0.920 123.726 122.820 -0.022 0.000 2.449 197 A HA 0.855 5.184 4.320 0.015 0.000 0.302 197 A C -0.445 177.165 177.584 0.043 0.000 1.048 197 A CA -0.204 51.814 52.037 -0.032 0.000 0.708 197 A CB 1.184 20.153 19.000 -0.052 0.000 1.274 197 A HN 1.220 nan 8.150 nan 0.000 0.410 198 G N 0.087 108.931 108.800 0.072 0.000 2.513 198 G HA2 0.582 4.551 3.960 0.015 0.000 0.317 198 G HA3 0.582 4.551 3.960 0.015 0.000 0.317 198 G C -1.262 173.687 174.900 0.082 0.000 1.277 198 G CA -0.464 44.694 45.100 0.097 0.000 0.955 198 G HN 0.895 nan 8.290 nan 0.000 0.484 199 V N 0.850 120.804 119.914 0.067 0.000 2.555 199 V HA 0.901 5.030 4.120 0.015 0.000 0.302 199 V C 0.384 176.508 176.094 0.050 0.000 1.038 199 V CA 0.104 62.437 62.300 0.055 0.000 0.887 199 V CB 0.924 32.768 31.823 0.035 0.000 0.991 199 V HN 1.327 nan 8.190 nan 0.000 0.434 200 A N 3.057 125.908 122.820 0.051 0.000 2.506 200 A HA 0.707 5.036 4.320 0.015 0.000 0.305 200 A C 0.482 178.088 177.584 0.037 0.000 1.166 200 A CA 0.317 52.376 52.037 0.036 0.000 0.638 200 A CB 0.924 19.938 19.000 0.024 0.000 1.336 200 A HN 1.108 nan 8.150 nan 0.000 0.493 201 S N -0.368 115.348 115.700 0.027 0.000 2.535 201 S HA 0.220 4.699 4.470 0.015 0.000 0.214 201 S C 0.321 174.928 174.600 0.012 0.000 0.980 201 S CA 0.613 58.828 58.200 0.024 0.000 0.907 201 S CB -0.773 62.443 63.200 0.026 0.000 0.790 201 S HN 1.208 nan 8.310 nan 0.000 0.510 202 N N -0.751 117.953 118.700 0.006 0.000 3.020 202 N HA 0.284 5.033 4.740 0.015 0.000 0.248 202 N C -0.234 175.261 175.510 -0.025 0.000 1.480 202 N CA -0.952 52.087 53.050 -0.019 0.000 0.874 202 N CB 0.837 39.306 38.487 -0.031 0.000 1.433 202 N HN -0.222 nan 8.380 nan 0.000 0.530 203 K N 0.158 120.493 120.400 -0.109 0.000 2.026 203 K HA -0.064 4.265 4.320 0.015 0.000 0.208 203 K C 1.804 178.371 176.600 -0.055 0.000 1.048 203 K CA 0.947 57.111 56.287 -0.205 0.000 0.929 203 K CB -0.445 31.680 32.500 -0.625 0.000 0.713 203 K HN 0.459 nan 8.250 nan 0.000 0.439 204 L N 1.127 122.300 121.223 -0.083 0.000 1.978 204 L HA -0.266 4.083 4.340 0.015 0.000 0.218 204 L C 2.237 179.082 176.870 -0.042 0.000 1.075 204 L CA 1.545 56.352 54.840 -0.054 0.000 0.767 204 L CB -0.287 41.738 42.059 -0.056 0.000 0.890 204 L HN 0.162 nan 8.230 nan 0.000 0.434 205 L N -0.005 121.197 121.223 -0.035 0.000 2.027 205 L HA -0.129 4.220 4.340 0.015 0.000 0.206 205 L C 2.934 179.790 176.870 -0.022 0.000 1.074 205 L CA 2.026 56.839 54.840 -0.045 0.000 0.745 205 L CB -1.890 40.146 42.059 -0.038 0.000 0.898 205 L HN 0.303 nan 8.230 nan 0.000 0.433 206 A N -0.662 122.182 122.820 0.040 0.000 1.940 206 A HA -0.275 4.054 4.320 0.015 0.000 0.219 206 A C 2.470 180.071 177.584 0.028 0.000 1.176 206 A CA 2.037 54.130 52.037 0.094 0.000 0.631 206 A CB -0.504 18.622 19.000 0.210 0.000 0.814 206 A HN 0.403 nan 8.150 nan 0.000 0.446 207 K N -0.447 119.900 120.400 -0.089 0.000 2.097 207 K HA -0.013 4.316 4.320 0.015 0.000 0.205 207 K C 1.818 178.292 176.600 -0.210 0.000 1.050 207 K CA 1.176 57.178 56.287 -0.475 0.000 0.938 207 K CB -0.247 32.018 32.500 -0.393 0.000 0.718 207 K HN 0.502 nan 8.250 nan 0.000 0.442 208 L N 0.013 121.168 121.223 -0.112 0.000 2.109 208 L HA -0.094 4.255 4.340 0.015 0.000 0.207 208 L C 2.301 179.134 176.870 -0.062 0.000 1.086 208 L CA 0.481 55.269 54.840 -0.087 0.000 0.760 208 L CB -0.192 41.805 42.059 -0.103 0.000 0.910 208 L HN 0.053 nan 8.230 nan 0.000 0.437 209 V N -0.345 119.536 119.914 -0.054 0.000 3.041 209 V HA -0.156 3.973 4.120 0.015 0.000 0.260 209 V C 2.526 178.667 176.094 0.077 0.000 1.105 209 V CA 1.575 63.867 62.300 -0.012 0.000 1.125 209 V CB 0.092 31.896 31.823 -0.031 0.000 0.730 209 V HN 0.611 nan 8.190 nan 0.000 0.479 210 S N -0.122 115.633 115.700 0.091 0.000 2.423 210 S HA -0.020 4.459 4.470 0.015 0.000 0.231 210 S C 1.840 176.506 174.600 0.111 0.000 1.014 210 S CA 1.078 59.360 58.200 0.137 0.000 0.965 210 S CB -0.394 62.963 63.200 0.261 0.000 0.785 210 S HN 0.589 nan 8.310 nan 0.000 0.495 211 G N 0.629 109.476 108.800 0.078 0.000 3.042 211 G HA2 0.244 4.213 3.960 0.015 0.000 0.212 211 G HA3 0.244 4.213 3.960 0.015 0.000 0.212 211 G C 1.097 176.001 174.900 0.006 0.000 1.166 211 G CA 0.270 45.399 45.100 0.049 0.000 0.767 211 G HN 0.417 nan 8.290 nan 0.000 0.546 212 V N 0.153 120.069 119.914 0.004 0.000 2.307 212 V HA 0.072 4.201 4.120 0.015 0.000 0.245 212 V C 0.663 176.505 176.094 -0.419 0.000 1.045 212 V CA 1.075 63.282 62.300 -0.155 0.000 1.024 212 V CB -0.477 31.330 31.823 -0.027 0.000 0.651 212 V HN 0.268 nan 8.190 nan 0.000 0.449 213 F N 1.323 121.220 119.950 -0.088 0.000 2.375 213 F HA 0.561 5.090 4.527 0.004 0.000 0.361 213 F C 0.125 175.889 175.800 -0.061 0.000 1.117 213 F CA -0.826 57.084 58.000 -0.151 0.000 1.037 213 F CB 0.880 39.629 39.000 -0.419 0.000 1.192 213 F HN 0.081 nan 8.300 nan 0.000 0.452 214 K N 3.001 123.459 120.400 0.096 0.000 2.443 214 K HA 0.781 5.110 4.320 0.015 0.000 0.251 214 K C -3.185 173.413 176.600 -0.004 0.000 0.972 214 K CA -2.036 54.283 56.287 0.053 0.000 0.833 214 K CB 1.876 34.425 32.500 0.082 0.000 1.317 214 K HN 0.152 nan 8.250 nan 0.000 0.441 215 P HA 0.195 nan 4.420 nan 0.000 0.281 215 P C -0.817 176.396 177.300 -0.145 0.000 1.264 215 P CA -0.462 62.469 63.100 -0.283 0.000 0.824 215 P CB 0.483 31.704 31.700 -0.798 0.000 1.092 216 N N -0.412 118.229 118.700 -0.098 0.000 2.738 216 N HA -0.183 4.566 4.740 0.015 0.000 0.249 216 N C -0.973 174.518 175.510 -0.031 0.000 1.047 216 N CA 1.029 54.035 53.050 -0.073 0.000 0.707 216 N CB -1.185 37.232 38.487 -0.117 0.000 0.937 216 N HN 0.548 nan 8.380 nan 0.000 0.545 217 Q N -0.610 119.207 119.800 0.027 0.000 2.553 217 Q HA 0.513 4.862 4.340 0.015 0.000 0.293 217 Q C -0.901 175.165 176.000 0.109 0.000 1.038 217 Q CA -0.930 54.927 55.803 0.089 0.000 0.777 217 Q CB 1.769 30.633 28.738 0.209 0.000 1.487 217 Q HN 0.441 nan 8.270 nan 0.000 0.426 218 Q N -0.442 119.440 119.800 0.138 0.000 2.423 218 Q HA 0.769 5.118 4.340 0.015 0.000 0.278 218 Q C -1.321 174.800 176.000 0.201 0.000 1.097 218 Q CA -0.847 55.031 55.803 0.125 0.000 0.809 218 Q CB 2.392 31.153 28.738 0.039 0.000 1.391 218 Q HN 0.450 nan 8.270 nan 0.000 0.428 219 T N 1.151 115.822 114.554 0.194 0.000 2.881 219 T HA 0.437 4.796 4.350 0.015 0.000 0.290 219 T C -1.232 173.563 174.700 0.159 0.000 1.000 219 T CA -0.644 61.601 62.100 0.242 0.000 0.978 219 T CB 1.816 70.897 68.868 0.355 0.000 0.997 219 T HN 0.509 nan 8.240 nan 0.000 0.443 220 V N 4.187 124.181 119.914 0.134 0.000 2.547 220 V HA 0.766 4.895 4.120 0.015 0.000 0.299 220 V C -1.034 175.122 176.094 0.103 0.000 1.040 220 V CA -1.002 61.348 62.300 0.084 0.000 0.913 220 V CB 1.502 33.346 31.823 0.036 0.000 0.992 220 V HN 0.772 nan 8.190 nan 0.000 0.449 221 L N 7.291 128.551 121.223 0.063 0.000 2.276 221 L HA 0.556 4.905 4.340 0.015 0.000 0.286 221 L C -0.598 176.284 176.870 0.021 0.000 1.024 221 L CA 0.081 54.950 54.840 0.049 0.000 0.826 221 L CB 1.038 43.078 42.059 -0.031 0.000 1.211 221 L HN 0.631 nan 8.230 nan 0.000 0.422 222 L N 7.080 128.307 121.223 0.007 0.000 2.395 222 L HA 0.344 4.693 4.340 0.015 0.000 0.269 222 L C -1.276 175.625 176.870 0.051 0.000 1.133 222 L CA -1.624 53.186 54.840 -0.051 0.000 0.812 222 L CB 0.612 42.510 42.059 -0.268 0.000 1.125 222 L HN 0.477 nan 8.230 nan 0.000 0.452 223 P HA -0.151 nan 4.420 nan 0.000 0.216 223 P C 0.869 178.236 177.300 0.113 0.000 1.150 223 P CA 0.978 64.141 63.100 0.106 0.000 0.837 223 P CB 0.263 32.035 31.700 0.119 0.000 0.786 224 E N -0.749 119.536 120.200 0.142 0.000 2.331 224 E HA -0.087 4.273 4.350 0.015 0.000 0.199 224 E C 1.142 177.821 176.600 0.131 0.000 1.008 224 E CA 1.069 57.546 56.400 0.128 0.000 0.843 224 E CB -0.793 28.986 29.700 0.133 0.000 0.761 224 E HN 0.196 nan 8.360 nan 0.000 0.507 225 S N -0.835 114.948 115.700 0.139 0.000 2.575 225 S HA 0.050 4.529 4.470 0.015 0.000 0.237 225 S C 1.350 176.052 174.600 0.169 0.000 0.975 225 S CA -0.217 58.105 58.200 0.203 0.000 0.960 225 S CB 0.007 63.386 63.200 0.298 0.000 0.822 225 S HN 0.494 nan 8.310 nan 0.000 0.472 226 C N 1.856 121.220 119.300 0.107 0.000 2.476 226 C HA -0.053 4.416 4.460 0.015 0.000 0.278 226 C C 2.550 177.582 174.990 0.071 0.000 1.274 226 C CA 0.895 59.941 59.018 0.046 0.000 1.713 226 C CB -0.774 26.992 27.740 0.044 0.000 2.039 226 C HN 0.425 nan 8.230 nan 0.000 0.484 227 Q N 0.397 120.283 119.800 0.142 0.000 2.061 227 Q HA -0.200 4.149 4.340 0.015 0.000 0.204 227 Q C 2.128 178.284 176.000 0.260 0.000 0.984 227 Q CA 2.088 58.018 55.803 0.211 0.000 0.846 227 Q CB -1.205 27.702 28.738 0.281 0.000 0.902 227 Q HN 0.825 nan 8.270 nan 0.000 0.421 228 H N 0.730 119.914 119.070 0.190 0.000 2.265 228 H HA -0.133 4.432 4.556 0.015 0.000 0.293 228 H C 2.136 177.592 175.328 0.212 0.000 1.089 228 H CA 1.644 57.828 56.048 0.227 0.000 1.244 228 H CB -0.323 29.606 29.762 0.278 0.000 1.355 228 H HN 0.203 nan 8.280 nan 0.000 0.485 229 L N 0.108 121.465 121.223 0.224 0.000 1.990 229 L HA -0.225 4.124 4.340 0.015 0.000 0.213 229 L C 2.790 179.612 176.870 -0.079 0.000 1.072 229 L CA 1.597 56.382 54.840 -0.091 0.000 0.755 229 L CB -0.422 41.370 42.059 -0.445 0.000 0.889 229 L HN 0.247 nan 8.230 nan 0.000 0.432 230 I N -0.749 119.758 120.570 -0.104 0.000 2.361 230 I HA -0.304 3.875 4.170 0.015 0.000 0.251 230 I C 2.327 178.293 176.117 -0.252 0.000 1.133 230 I CA 1.517 62.695 61.300 -0.203 0.000 1.413 230 I CB -0.396 37.443 38.000 -0.268 0.000 1.073 230 I HN 0.290 nan 8.210 nan 0.000 0.424 231 H N -1.005 118.013 119.070 -0.086 0.000 2.548 231 H HA 0.187 4.751 4.556 0.014 0.000 0.265 231 H C 2.270 177.524 175.328 -0.124 0.000 0.969 231 H CA 0.947 56.930 56.048 -0.109 0.000 1.155 231 H CB 0.088 29.786 29.762 -0.107 0.000 1.394 231 H HN 0.392 nan 8.280 nan 0.000 0.570 232 S N 0.364 116.045 115.700 -0.031 0.000 2.481 232 S HA 0.003 4.482 4.470 0.015 0.000 0.231 232 S C 1.096 175.683 174.600 -0.023 0.000 0.996 232 S CA -0.038 58.140 58.200 -0.037 0.000 0.942 232 S CB -0.377 62.829 63.200 0.011 0.000 0.768 232 S HN 0.147 nan 8.310 nan 0.000 0.520 233 L N 2.586 123.787 121.223 -0.037 0.000 2.456 233 L HA 0.185 4.534 4.340 0.015 0.000 0.272 233 L C 0.941 177.798 176.870 -0.022 0.000 1.189 233 L CA -0.283 54.536 54.840 -0.034 0.000 0.846 233 L CB 0.144 42.168 42.059 -0.059 0.000 1.111 233 L HN 0.258 nan 8.230 nan 0.000 0.475 234 N N 0.959 119.662 118.700 0.005 0.000 2.236 234 N HA 0.076 4.825 4.740 0.015 0.000 0.196 234 N C -0.266 175.284 175.510 0.067 0.000 1.114 234 N CA 0.230 53.294 53.050 0.022 0.000 0.859 234 N CB 0.497 39.005 38.487 0.035 0.000 0.982 234 N HN 0.529 nan 8.380 nan 0.000 0.493 235 H N -0.171 118.876 119.070 -0.039 0.000 3.139 235 H HA 0.038 4.602 4.556 0.015 0.000 0.325 235 H C 0.795 176.090 175.328 -0.054 0.000 1.146 235 H CA -0.596 55.428 56.048 -0.042 0.000 1.351 235 H CB 1.420 31.164 29.762 -0.031 0.000 2.005 235 H HN -0.158 nan 8.280 nan 0.000 0.517 236 I N 1.528 122.078 120.570 -0.034 0.000 2.315 236 I HA -0.207 3.972 4.170 0.015 0.000 0.251 236 I C 2.313 178.473 176.117 0.072 0.000 1.125 236 I CA 1.315 62.614 61.300 -0.001 0.000 1.392 236 I CB -0.465 37.500 38.000 -0.059 0.000 1.065 236 I HN 0.264 nan 8.210 nan 0.000 0.424 237 K N 1.521 122.029 120.400 0.181 0.000 2.218 237 K HA -0.217 4.113 4.320 0.015 0.000 0.205 237 K C 1.779 178.399 176.600 0.034 0.000 1.046 237 K CA 1.806 58.136 56.287 0.072 0.000 0.933 237 K CB -0.222 32.289 32.500 0.017 0.000 0.728 237 K HN 0.635 nan 8.250 nan 0.000 0.454 238 E N 0.082 120.306 120.200 0.040 0.000 2.478 238 E HA -0.002 4.357 4.350 0.015 0.000 0.198 238 E C 0.198 176.789 176.600 -0.016 0.000 1.046 238 E CA -0.004 56.401 56.400 0.007 0.000 0.870 238 E CB 0.126 29.831 29.700 0.009 0.000 0.818 238 E HN 0.277 nan 8.360 nan 0.000 0.527 239 I N 3.676 124.234 120.570 -0.021 0.000 2.379 239 I HA 0.087 4.266 4.170 0.015 0.000 0.290 239 I C -2.131 173.969 176.117 -0.027 0.000 1.063 239 I CA -2.277 59.000 61.300 -0.038 0.000 1.351 239 I CB 0.524 38.493 38.000 -0.053 0.000 1.410 239 I HN -0.297 nan 8.210 nan 0.000 0.505 240 P HA -0.015 nan 4.420 nan 0.000 0.255 240 P C 0.789 178.077 177.300 -0.019 0.000 1.173 240 P CA 0.859 63.948 63.100 -0.018 0.000 0.780 240 P CB 0.554 32.243 31.700 -0.018 0.000 0.758 241 G N 3.748 112.541 108.800 -0.012 0.000 2.909 241 G HA2 -0.172 3.797 3.960 0.015 0.000 0.198 241 G HA3 -0.172 3.797 3.960 0.015 0.000 0.198 241 G C -0.063 174.830 174.900 -0.013 0.000 1.124 241 G CA -0.510 44.581 45.100 -0.014 0.000 0.796 241 G HN 0.460 nan 8.290 nan 0.000 0.489 242 I N 3.299 123.860 120.570 -0.015 0.000 2.322 242 I HA 0.528 4.707 4.170 0.015 0.000 0.292 242 I C 1.290 177.408 176.117 0.001 0.000 1.060 242 I CA 0.263 61.555 61.300 -0.014 0.000 1.309 242 I CB 1.012 39.000 38.000 -0.021 0.000 1.415 242 I HN 0.336 nan 8.210 nan 0.000 0.492 243 G N 3.760 112.562 108.800 0.004 0.000 2.702 243 G HA2 0.068 4.037 3.960 0.015 0.000 0.254 243 G HA3 0.068 4.037 3.960 0.015 0.000 0.254 243 G C 0.254 175.188 174.900 0.056 0.000 1.380 243 G CA -0.248 44.873 45.100 0.034 0.000 1.042 243 G HN 0.556 nan 8.290 nan 0.000 0.557 244 Y N 0.143 120.426 120.300 -0.028 0.000 2.224 244 Y HA -0.075 4.484 4.550 0.015 0.000 0.289 244 Y C 2.649 178.532 175.900 -0.029 0.000 1.146 244 Y CA 2.175 60.256 58.100 -0.032 0.000 1.182 244 Y CB -0.007 38.435 38.460 -0.029 0.000 0.983 244 Y HN 0.371 nan 8.280 nan 0.000 0.524 245 K N -0.682 119.572 120.400 -0.244 0.000 2.067 245 K HA -0.019 4.310 4.320 0.015 0.000 0.203 245 K C 2.085 178.555 176.600 -0.216 0.000 1.048 245 K CA 1.770 57.859 56.287 -0.329 0.000 0.954 245 K CB -0.625 31.765 32.500 -0.183 0.000 0.737 245 K HN 0.249 nan 8.250 nan 0.000 0.444 246 T N 0.972 115.452 114.554 -0.124 0.000 2.720 246 T HA -0.189 4.170 4.350 0.015 0.000 0.268 246 T C 1.903 176.543 174.700 -0.100 0.000 1.037 246 T CA 1.366 63.409 62.100 -0.096 0.000 1.144 246 T CB -0.524 68.306 68.868 -0.063 0.000 0.864 246 T HN 0.286 nan 8.240 nan 0.000 0.444 247 A N 2.492 125.261 122.820 -0.086 0.000 1.859 247 A HA -0.252 4.077 4.320 0.015 0.000 0.218 247 A C 2.307 179.838 177.584 -0.089 0.000 1.209 247 A CA 1.803 53.808 52.037 -0.054 0.000 0.639 247 A CB -0.569 18.409 19.000 -0.037 0.000 0.835 247 A HN 0.312 nan 8.150 nan 0.000 0.450 248 K N -0.764 119.531 120.400 -0.176 0.000 2.103 248 K HA -0.165 4.164 4.320 0.015 0.000 0.207 248 K C 2.140 178.662 176.600 -0.131 0.000 1.048 248 K CA 1.408 57.590 56.287 -0.174 0.000 0.930 248 K CB -0.801 31.524 32.500 -0.293 0.000 0.716 248 K HN 0.616 nan 8.250 nan 0.000 0.444 249 C N 0.700 119.918 119.300 -0.136 0.000 2.425 249 C HA -0.062 4.407 4.460 0.015 0.000 0.277 249 C C 2.731 177.645 174.990 -0.125 0.000 1.280 249 C CA 0.519 59.468 59.018 -0.115 0.000 1.744 249 C CB -0.860 26.815 27.740 -0.108 0.000 1.989 249 C HN 0.354 nan 8.230 nan 0.000 0.491 250 L N 0.201 121.346 121.223 -0.130 0.000 2.068 250 L HA -0.053 4.296 4.340 0.015 0.000 0.204 250 L C 2.516 179.307 176.870 -0.131 0.000 1.076 250 L CA 1.312 56.047 54.840 -0.175 0.000 0.753 250 L CB -0.804 41.156 42.059 -0.166 0.000 0.910 250 L HN 0.319 nan 8.230 nan 0.000 0.439 251 E N 0.706 120.873 120.200 -0.056 0.000 2.219 251 E HA -0.214 4.145 4.350 0.015 0.000 0.198 251 E C 1.727 178.309 176.600 -0.030 0.000 0.998 251 E CA 1.141 57.536 56.400 -0.008 0.000 0.818 251 E CB -0.188 29.528 29.700 0.027 0.000 0.741 251 E HN 0.497 nan 8.360 nan 0.000 0.477 252 A N 0.220 123.008 122.820 -0.054 0.000 2.370 252 A HA 0.202 4.531 4.320 0.015 0.000 0.238 252 A C 1.356 178.913 177.584 -0.044 0.000 1.289 252 A CA 0.061 52.072 52.037 -0.042 0.000 0.885 252 A CB 0.100 19.072 19.000 -0.046 0.000 0.961 252 A HN 0.124 nan 8.150 nan 0.000 0.499 253 L N -2.374 118.805 121.223 -0.074 0.000 3.259 253 L HA 0.328 4.677 4.340 0.015 0.000 0.292 253 L C 1.472 178.329 176.870 -0.022 0.000 1.219 253 L CA 0.606 55.404 54.840 -0.070 0.000 1.035 253 L CB 0.750 42.671 42.059 -0.231 0.000 1.424 253 L HN 0.480 nan 8.230 nan 0.000 0.603 254 G N 0.842 109.629 108.800 -0.022 0.000 2.217 254 G HA2 -0.262 3.708 3.960 0.015 0.000 0.246 254 G HA3 -0.262 3.708 3.960 0.015 0.000 0.246 254 G C 0.346 175.236 174.900 -0.017 0.000 0.990 254 G CA -0.135 44.975 45.100 0.016 0.000 0.627 254 G HN 0.222 nan 8.290 nan 0.000 0.522 255 I N 1.813 122.315 120.570 -0.113 0.000 2.363 255 I HA 0.251 4.430 4.170 0.015 0.000 0.292 255 I C 0.930 176.956 176.117 -0.151 0.000 1.075 255 I CA -0.112 61.093 61.300 -0.157 0.000 1.333 255 I CB 0.502 38.313 38.000 -0.315 0.000 1.415 255 I HN 0.137 nan 8.210 nan 0.000 0.502 256 N N 3.031 121.623 118.700 -0.180 0.000 2.486 256 N HA 0.025 4.774 4.740 0.015 0.000 0.242 256 N C 0.458 175.676 175.510 -0.486 0.000 1.083 256 N CA 0.152 52.984 53.050 -0.364 0.000 0.844 256 N CB 0.557 38.910 38.487 -0.225 0.000 1.527 256 N HN 0.605 nan 8.380 nan 0.000 0.462 257 S N 0.426 115.972 115.700 -0.257 0.000 2.669 257 S HA 0.313 4.793 4.470 0.015 0.000 0.270 257 S C 1.660 176.155 174.600 -0.175 0.000 1.225 257 S CA -0.695 57.386 58.200 -0.198 0.000 0.991 257 S CB 1.581 64.725 63.200 -0.094 0.000 0.987 257 S HN -0.113 nan 8.310 nan 0.000 0.552 258 V N 1.092 120.915 119.914 -0.150 0.000 2.392 258 V HA -0.161 3.968 4.120 0.015 0.000 0.249 258 V C 2.832 178.827 176.094 -0.165 0.000 1.059 258 V CA 2.203 64.387 62.300 -0.193 0.000 1.051 258 V CB -1.033 30.625 31.823 -0.275 0.000 0.658 258 V HN 0.883 nan 8.190 nan 0.000 0.455 259 R N -0.328 120.151 120.500 -0.035 0.000 2.075 259 R HA -0.126 4.223 4.340 0.015 0.000 0.226 259 R C 2.128 178.418 176.300 -0.018 0.000 1.114 259 R CA 1.369 57.486 56.100 0.027 0.000 0.972 259 R CB -0.273 30.092 30.300 0.108 0.000 0.869 259 R HN 0.481 nan 8.270 nan 0.000 0.437 260 D N 0.891 121.279 120.400 -0.020 0.000 2.133 260 D HA -0.228 4.422 4.640 0.015 0.000 0.192 260 D C 1.779 178.097 176.300 0.030 0.000 1.001 260 D CA 1.173 55.180 54.000 0.012 0.000 0.844 260 D CB -0.164 40.617 40.800 -0.033 0.000 0.944 260 D HN 0.155 nan 8.370 nan 0.000 0.447 261 L N 1.003 122.188 121.223 -0.063 0.000 2.005 261 L HA -0.137 4.212 4.340 0.015 0.000 0.207 261 L C 2.212 179.041 176.870 -0.067 0.000 1.072 261 L CA 1.657 56.452 54.840 -0.075 0.000 0.744 261 L CB -0.823 41.150 42.059 -0.143 0.000 0.895 261 L HN -0.003 nan 8.230 nan 0.000 0.433 262 Q N -0.980 118.683 119.800 -0.228 0.000 2.173 262 Q HA -0.222 4.128 4.340 0.015 0.000 0.208 262 Q C 1.519 177.524 176.000 0.008 0.000 0.989 262 Q CA 2.306 57.872 55.803 -0.395 0.000 0.872 262 Q CB -0.369 28.016 28.738 -0.588 0.000 0.909 262 Q HN 0.764 nan 8.270 nan 0.000 0.420 263 T N -3.214 111.375 114.554 0.059 0.000 3.054 263 T HA 0.152 4.511 4.350 0.015 0.000 0.255 263 T C 0.186 174.959 174.700 0.122 0.000 1.035 263 T CA -0.501 61.664 62.100 0.108 0.000 0.941 263 T CB -0.072 68.839 68.868 0.073 0.000 1.026 263 T HN 0.027 nan 8.240 nan 0.000 0.533 264 F N 2.966 122.920 119.950 0.006 0.000 2.490 264 F HA 0.451 4.987 4.527 0.015 0.000 0.336 264 F C 0.905 176.718 175.800 0.022 0.000 1.178 264 F CA -0.535 57.468 58.000 0.005 0.000 1.301 264 F CB 0.862 39.856 39.000 -0.010 0.000 1.175 264 F HN 0.064 nan 8.300 nan 0.000 0.593 265 S N 5.609 121.022 115.700 -0.478 0.000 2.498 265 S HA 0.152 4.631 4.470 0.015 0.000 0.281 265 S C -1.549 173.076 174.600 0.041 0.000 1.265 265 S CA -1.240 56.834 58.200 -0.209 0.000 1.071 265 S CB 0.627 63.641 63.200 -0.311 0.000 0.894 265 S HN 0.433 nan 8.310 nan 0.000 0.491 266 P HA -0.215 nan 4.420 nan 0.000 0.216 266 P C 1.327 178.675 177.300 0.081 0.000 1.167 266 P CA 1.612 64.768 63.100 0.094 0.000 0.914 266 P CB 0.048 31.783 31.700 0.058 0.000 0.793 267 K N -0.637 119.786 120.400 0.039 0.000 2.074 267 K HA -0.134 4.196 4.320 0.015 0.000 0.209 267 K C 2.173 178.803 176.600 0.051 0.000 1.048 267 K CA 1.470 57.775 56.287 0.030 0.000 0.926 267 K CB -1.179 31.324 32.500 0.004 0.000 0.713 267 K HN 0.305 nan 8.250 nan 0.000 0.444 268 I N 0.662 121.272 120.570 0.067 0.000 2.406 268 I HA -0.180 3.999 4.170 0.015 0.000 0.249 268 I C 2.360 178.595 176.117 0.196 0.000 1.122 268 I CA 0.286 61.656 61.300 0.117 0.000 1.431 268 I CB -0.231 37.832 38.000 0.105 0.000 1.087 268 I HN -0.037 nan 8.210 nan 0.000 0.424 269 L N 1.187 122.570 121.223 0.266 0.000 2.083 269 L HA -0.186 4.163 4.340 0.015 0.000 0.209 269 L C 2.319 179.245 176.870 0.093 0.000 1.083 269 L CA 1.863 56.822 54.840 0.199 0.000 0.752 269 L CB -0.581 41.612 42.059 0.225 0.000 0.899 269 L HN 0.189 nan 8.230 nan 0.000 0.433 270 E N -0.470 119.779 120.200 0.082 0.000 2.023 270 E HA -0.312 4.047 4.350 0.015 0.000 0.196 270 E C 2.135 178.758 176.600 0.039 0.000 1.003 270 E CA 1.651 58.080 56.400 0.049 0.000 0.809 270 E CB -0.230 29.494 29.700 0.040 0.000 0.755 270 E HN 0.416 nan 8.360 nan 0.000 0.449 271 K N 0.646 121.074 120.400 0.046 0.000 2.211 271 K HA -0.243 4.087 4.320 0.015 0.000 0.204 271 K C 1.717 178.335 176.600 0.030 0.000 1.047 271 K CA 1.473 57.781 56.287 0.035 0.000 0.935 271 K CB 0.124 32.647 32.500 0.039 0.000 0.728 271 K HN -0.037 nan 8.250 nan 0.000 0.452 272 E N -0.129 120.091 120.200 0.035 0.000 2.127 272 E HA 0.076 4.435 4.350 0.015 0.000 0.191 272 E C 1.374 177.972 176.600 -0.003 0.000 0.964 272 E CA 0.724 57.133 56.400 0.016 0.000 0.832 272 E CB 0.356 30.065 29.700 0.015 0.000 0.790 272 E HN 0.271 nan 8.360 nan 0.000 0.465 273 L N -1.311 119.910 121.223 -0.004 0.000 2.731 273 L HA 0.450 4.799 4.340 0.015 0.000 0.240 273 L C 0.417 177.284 176.870 -0.006 0.000 1.120 273 L CA -0.039 54.793 54.840 -0.014 0.000 0.913 273 L CB 0.583 42.626 42.059 -0.027 0.000 1.213 273 L HN 0.152 nan 8.230 nan 0.000 0.515 274 G N 0.979 109.782 108.800 0.004 0.000 2.907 274 G HA2 -0.209 3.760 3.960 0.015 0.000 0.686 274 G HA3 -0.209 3.760 3.960 0.015 0.000 0.686 274 G C 0.173 175.078 174.900 0.009 0.000 1.115 274 G CA -0.210 44.894 45.100 0.006 0.000 0.760 274 G HN 0.095 nan 8.290 nan 0.000 0.620 275 I N 1.421 121.998 120.570 0.012 0.000 2.399 275 I HA -0.242 3.937 4.170 0.015 0.000 0.254 275 I C 2.648 178.772 176.117 0.011 0.000 1.146 275 I CA 2.744 64.052 61.300 0.014 0.000 1.412 275 I CB 0.004 38.012 38.000 0.012 0.000 1.076 275 I HN 0.785 nan 8.210 nan 0.000 0.432 276 S N -0.272 115.431 115.700 0.006 0.000 2.354 276 S HA -0.191 4.289 4.470 0.015 0.000 0.219 276 S C 1.906 176.507 174.600 0.002 0.000 1.035 276 S CA 1.589 59.791 58.200 0.003 0.000 1.037 276 S CB -1.077 62.124 63.200 0.001 0.000 0.956 276 S HN 0.326 nan 8.310 nan 0.000 0.428 277 V N 2.447 122.360 119.914 -0.001 0.000 2.379 277 V HA -0.070 4.059 4.120 0.015 0.000 0.245 277 V C 2.969 179.062 176.094 -0.001 0.000 1.044 277 V CA 1.471 63.768 62.300 -0.006 0.000 1.036 277 V CB -1.379 30.436 31.823 -0.013 0.000 0.664 277 V HN 0.614 nan 8.190 nan 0.000 0.453 278 A N -0.913 121.910 122.820 0.006 0.000 1.865 278 A HA -0.330 4.000 4.320 0.015 0.000 0.217 278 A C 2.187 179.789 177.584 0.030 0.000 1.191 278 A CA 2.300 54.348 52.037 0.019 0.000 0.623 278 A CB -0.557 18.462 19.000 0.032 0.000 0.826 278 A HN 0.566 nan 8.150 nan 0.000 0.444 279 Q N -1.249 118.568 119.800 0.028 0.000 2.311 279 Q HA -0.069 4.280 4.340 0.015 0.000 0.203 279 Q C 2.229 178.250 176.000 0.034 0.000 0.954 279 Q CA 1.147 56.971 55.803 0.035 0.000 0.885 279 Q CB -0.003 28.749 28.738 0.023 0.000 0.963 279 Q HN 0.698 nan 8.270 nan 0.000 0.471 280 R N 0.492 121.004 120.500 0.021 0.000 2.112 280 R HA -0.026 4.323 4.340 0.015 0.000 0.216 280 R C 2.191 178.502 176.300 0.017 0.000 1.080 280 R CA 1.013 57.122 56.100 0.015 0.000 0.996 280 R CB -0.220 30.080 30.300 0.001 0.000 0.902 280 R HN 0.433 nan 8.270 nan 0.000 0.449 281 I N -1.186 119.389 120.570 0.009 0.000 2.830 281 I HA -0.080 4.099 4.170 0.015 0.000 0.263 281 I C 2.091 178.213 176.117 0.008 0.000 1.230 281 I CA 1.034 62.331 61.300 -0.005 0.000 1.480 281 I CB -0.198 37.788 38.000 -0.025 0.000 1.095 281 I HN 0.238 nan 8.210 nan 0.000 0.455 282 Q N 1.527 121.358 119.800 0.051 0.000 2.083 282 Q HA -0.138 4.211 4.340 0.015 0.000 0.198 282 Q C 2.181 178.313 176.000 0.220 0.000 0.969 282 Q CA 1.280 57.153 55.803 0.115 0.000 0.838 282 Q CB 0.122 28.960 28.738 0.167 0.000 0.900 282 Q HN 0.404 nan 8.270 nan 0.000 0.436 283 K N 0.392 120.897 120.400 0.175 0.000 2.044 283 K HA -0.176 4.153 4.320 0.015 0.000 0.210 283 K C 2.119 178.814 176.600 0.158 0.000 1.049 283 K CA 1.166 57.566 56.287 0.188 0.000 0.927 283 K CB -0.436 32.111 32.500 0.077 0.000 0.713 283 K HN 0.320 nan 8.250 nan 0.000 0.443 284 L N 1.443 122.702 121.223 0.060 0.000 2.079 284 L HA -0.203 4.146 4.340 0.015 0.000 0.210 284 L C 2.530 179.375 176.870 -0.041 0.000 1.081 284 L CA 1.650 56.491 54.840 0.002 0.000 0.752 284 L CB -0.697 41.347 42.059 -0.026 0.000 0.896 284 L HN 0.250 nan 8.230 nan 0.000 0.433 285 S N -0.989 114.656 115.700 -0.092 0.000 2.507 285 S HA -0.100 4.379 4.470 0.015 0.000 0.235 285 S C 1.518 175.866 174.600 -0.419 0.000 0.988 285 S CA 0.742 58.778 58.200 -0.274 0.000 0.944 285 S CB -0.552 62.437 63.200 -0.351 0.000 0.762 285 S HN 0.359 nan 8.310 nan 0.000 0.526 286 F N 1.535 121.444 119.950 -0.069 0.000 2.754 286 F HA 0.402 4.938 4.527 0.015 0.000 0.297 286 F C 1.996 177.758 175.800 -0.064 0.000 1.122 286 F CA 0.267 58.232 58.000 -0.059 0.000 1.400 286 F CB 0.169 39.154 39.000 -0.024 0.000 1.117 286 F HN 0.408 nan 8.300 nan 0.000 0.587 287 G N 0.692 109.526 108.800 0.058 0.000 2.144 287 G HA2 -0.237 3.732 3.960 0.015 0.000 0.218 287 G HA3 -0.237 3.732 3.960 0.015 0.000 0.218 287 G C -0.098 174.822 174.900 0.034 0.000 0.988 287 G CA -0.477 44.633 45.100 0.017 0.000 0.659 287 G HN 0.353 nan 8.290 nan 0.000 0.522 288 E N 0.506 120.745 120.200 0.065 0.000 2.156 288 E HA 0.536 4.896 4.350 0.015 0.000 0.279 288 E C -1.139 175.469 176.600 0.013 0.000 0.965 288 E CA -0.583 55.842 56.400 0.041 0.000 0.789 288 E CB 1.511 31.244 29.700 0.054 0.000 1.098 288 E HN 0.143 nan 8.360 nan 0.000 0.397 289 D N 2.508 122.902 120.400 -0.010 0.000 2.365 289 D HA 0.038 4.687 4.640 0.015 0.000 0.235 289 D C -0.258 176.019 176.300 -0.039 0.000 1.368 289 D CA -0.514 53.468 54.000 -0.031 0.000 1.001 289 D CB 0.424 41.193 40.800 -0.052 0.000 1.364 289 D HN 0.403 nan 8.370 nan 0.000 0.577 290 N N 1.374 120.053 118.700 -0.034 0.000 2.412 290 N HA -0.041 4.708 4.740 0.015 0.000 0.184 290 N C -0.017 175.466 175.510 -0.046 0.000 1.101 290 N CA -0.124 52.906 53.050 -0.034 0.000 0.881 290 N CB -0.064 38.409 38.487 -0.024 0.000 0.969 290 N HN 0.212 nan 8.380 nan 0.000 0.459 291 S N 1.401 117.064 115.700 -0.062 0.000 2.525 291 S HA 0.221 4.700 4.470 0.015 0.000 0.285 291 S C -2.171 172.373 174.600 -0.094 0.000 1.283 291 S CA -1.160 56.995 58.200 -0.076 0.000 1.072 291 S CB 0.301 63.447 63.200 -0.091 0.000 0.867 291 S HN 0.222 nan 8.310 nan 0.000 0.492 292 P HA 0.170 nan 4.420 nan 0.000 0.272 292 P C -0.455 176.792 177.300 -0.089 0.000 1.223 292 P CA -0.599 62.463 63.100 -0.064 0.000 0.784 292 P CB 0.515 32.194 31.700 -0.036 0.000 0.923 293 V N 3.674 123.543 119.914 -0.075 0.000 2.470 293 V HA 0.042 4.171 4.120 0.015 0.000 0.276 293 V C 0.823 176.908 176.094 -0.016 0.000 1.040 293 V CA 0.035 62.299 62.300 -0.061 0.000 1.008 293 V CB -0.029 31.792 31.823 -0.004 0.000 0.990 293 V HN 0.355 nan 8.190 nan 0.000 0.477 294 I N 5.495 126.061 120.570 -0.007 0.000 2.428 294 I HA 0.265 4.444 4.170 0.015 0.000 0.296 294 I C 0.144 176.283 176.117 0.037 0.000 0.985 294 I CA -0.671 60.637 61.300 0.012 0.000 1.260 294 I CB 1.563 39.568 38.000 0.008 0.000 1.389 294 I HN 0.420 nan 8.210 nan 0.000 0.484 295 L N 5.902 127.147 121.223 0.037 0.000 2.456 295 L HA 0.111 4.460 4.340 0.015 0.000 0.277 295 L C 1.136 178.036 176.870 0.051 0.000 1.124 295 L CA 0.570 55.439 54.840 0.048 0.000 0.880 295 L CB 1.073 43.157 42.059 0.042 0.000 1.192 295 L HN 0.687 nan 8.230 nan 0.000 0.463 296 S N 4.289 120.027 115.700 0.062 0.000 2.355 296 S HA 0.037 4.516 4.470 0.015 0.000 0.222 296 S C 1.185 175.827 174.600 0.071 0.000 1.031 296 S CA 0.758 58.999 58.200 0.067 0.000 0.993 296 S CB -0.356 62.889 63.200 0.076 0.000 0.859 296 S HN 1.132 nan 8.310 nan 0.000 0.453 297 G N 2.204 111.052 108.800 0.080 0.000 2.575 297 G HA2 -0.253 3.717 3.960 0.015 0.000 0.267 297 G HA3 -0.253 3.717 3.960 0.015 0.000 0.267 297 G C -2.513 172.436 174.900 0.081 0.000 1.264 297 G CA -0.148 44.995 45.100 0.072 0.000 0.935 297 G HN 0.440 nan 8.290 nan 0.000 0.568 298 P HA 0.409 nan 4.420 nan 0.000 0.274 298 P C -2.539 174.760 177.300 -0.001 0.000 1.237 298 P CA -0.949 62.154 63.100 0.006 0.000 0.793 298 P CB -0.045 31.655 31.700 -0.000 0.000 0.977 299 P HA 0.064 nan 4.420 nan 0.000 0.267 299 P C 0.897 178.111 177.300 -0.143 0.000 1.200 299 P CA 0.196 63.211 63.100 -0.141 0.000 0.772 299 P CB 0.238 31.676 31.700 -0.437 0.000 0.855 300 Q N 0.305 120.055 119.800 -0.085 0.000 2.389 300 Q HA 0.054 4.403 4.340 0.015 0.000 0.204 300 Q C 0.568 176.543 176.000 -0.042 0.000 0.944 300 Q CA 0.826 56.608 55.803 -0.034 0.000 0.908 300 Q CB -0.125 28.616 28.738 0.004 0.000 1.002 300 Q HN 0.656 nan 8.270 nan 0.000 0.493 301 S N -1.491 114.118 115.700 -0.153 0.000 2.587 301 S HA 0.699 5.178 4.470 0.015 0.000 0.269 301 S C -1.162 173.257 174.600 -0.302 0.000 1.154 301 S CA -0.961 57.191 58.200 -0.080 0.000 0.824 301 S CB 0.900 64.123 63.200 0.038 0.000 1.118 301 S HN -0.010 nan 8.310 nan 0.000 0.462 302 F N 1.429 121.485 119.950 0.177 0.000 2.547 302 F HA 0.781 5.318 4.527 0.015 0.000 0.316 302 F C 0.367 176.292 175.800 0.208 0.000 1.121 302 F CA -0.162 57.950 58.000 0.187 0.000 0.911 302 F CB 2.594 41.697 39.000 0.172 0.000 1.179 302 F HN 0.967 nan 8.300 nan 0.000 0.443 303 S N 1.661 117.561 115.700 0.333 0.000 2.588 303 S HA 0.729 5.209 4.470 0.015 0.000 0.275 303 S C -1.613 173.107 174.600 0.201 0.000 1.130 303 S CA -0.985 57.359 58.200 0.239 0.000 0.855 303 S CB 2.607 65.896 63.200 0.148 0.000 1.116 303 S HN 0.512 nan 8.310 nan 0.000 0.472 304 E N 0.795 121.087 120.200 0.153 0.000 2.238 304 E HA 0.511 4.870 4.350 0.015 0.000 0.267 304 E C -0.951 175.690 176.600 0.067 0.000 0.887 304 E CA -0.540 55.927 56.400 0.111 0.000 0.769 304 E CB 2.601 32.365 29.700 0.107 0.000 1.187 304 E HN 0.776 nan 8.360 nan 0.000 0.416 305 E N 0.751 120.976 120.200 0.041 0.000 2.299 305 E HA 0.405 4.765 4.350 0.015 0.000 0.260 305 E C -1.546 175.038 176.600 -0.027 0.000 0.944 305 E CA -0.607 55.792 56.400 -0.001 0.000 0.815 305 E CB 1.468 31.161 29.700 -0.012 0.000 1.252 305 E HN 0.275 nan 8.360 nan 0.000 0.418 306 D N 0.498 120.839 120.400 -0.099 0.000 2.804 306 D HA 0.167 4.816 4.640 0.015 0.000 0.209 306 D C -1.811 174.217 176.300 -0.453 0.000 1.314 306 D CA -0.275 53.627 54.000 -0.162 0.000 0.894 306 D CB 1.547 42.317 40.800 -0.050 0.000 1.615 306 D HN 0.257 nan 8.370 nan 0.000 0.571 307 S N 2.565 118.023 115.700 -0.402 0.000 2.549 307 S HA 0.941 5.420 4.470 0.015 0.000 0.297 307 S C -1.020 173.308 174.600 -0.453 0.000 1.115 307 S CA -0.445 57.445 58.200 -0.517 0.000 1.059 307 S CB 0.423 63.505 63.200 -0.197 0.000 1.046 307 S HN 0.373 nan 8.310 nan 0.000 0.506 308 F N 1.225 121.171 119.950 -0.006 0.000 2.773 308 F HA 0.646 5.183 4.527 0.016 0.000 0.314 308 F C 0.356 176.109 175.800 -0.078 0.000 1.160 308 F CA -1.352 56.633 58.000 -0.026 0.000 0.920 308 F CB 0.294 39.281 39.000 -0.022 0.000 1.323 308 F HN 0.434 nan 8.300 nan 0.000 0.457 309 K N 0.215 120.730 120.400 0.191 0.000 2.296 309 K HA 0.246 4.575 4.320 0.015 0.000 0.200 309 K C -0.501 176.042 176.600 -0.094 0.000 1.048 309 K CA 1.059 57.359 56.287 0.022 0.000 0.966 309 K CB -0.137 32.353 32.500 -0.017 0.000 0.754 309 K HN 0.732 nan 8.250 nan 0.000 0.466 310 K N -1.886 118.451 120.400 -0.105 0.000 2.653 310 K HA 0.199 4.528 4.320 0.015 0.000 0.274 310 K C -2.153 174.310 176.600 -0.229 0.000 0.974 310 K CA -0.412 55.733 56.287 -0.237 0.000 0.868 310 K CB 1.102 33.518 32.500 -0.139 0.000 1.408 310 K HN 0.048 nan 8.250 nan 0.000 0.397 311 C N 1.911 121.094 119.300 -0.195 0.000 2.679 311 C HA 0.705 5.174 4.460 0.015 0.000 0.354 311 C C -0.129 174.884 174.990 0.038 0.000 1.067 311 C CA -0.257 58.610 59.018 -0.252 0.000 1.317 311 C CB 0.615 27.956 27.740 -0.666 0.000 1.843 311 C HN 0.740 nan 8.230 nan 0.000 0.459 312 S N 2.142 117.886 115.700 0.073 0.000 2.666 312 S HA 0.111 4.591 4.470 0.015 0.000 0.239 312 S C 1.686 176.327 174.600 0.069 0.000 1.031 312 S CA 0.829 59.102 58.200 0.122 0.000 1.015 312 S CB 0.197 63.478 63.200 0.134 0.000 0.981 312 S HN 0.941 nan 8.310 nan 0.000 0.547 313 S N 1.617 117.331 115.700 0.024 0.000 2.442 313 S HA -0.056 4.423 4.470 0.015 0.000 0.236 313 S C 0.704 175.319 174.600 0.025 0.000 1.007 313 S CA 1.371 59.577 58.200 0.010 0.000 0.965 313 S CB -0.387 62.798 63.200 -0.023 0.000 0.773 313 S HN 0.640 nan 8.310 nan 0.000 0.504 314 E N -1.173 119.055 120.200 0.047 0.000 2.735 314 E HA -0.186 4.174 4.350 0.015 0.000 0.261 314 E C 0.407 177.008 176.600 0.002 0.000 1.137 314 E CA 0.648 57.109 56.400 0.103 0.000 0.754 314 E CB -1.352 28.518 29.700 0.283 0.000 1.352 314 E HN 0.421 nan 8.360 nan 0.000 0.430 315 V N -1.133 118.753 119.914 -0.047 0.000 3.294 315 V HA -0.046 4.083 4.120 0.015 0.000 0.255 315 V C 1.805 177.849 176.094 -0.084 0.000 1.528 315 V CA 0.780 63.038 62.300 -0.069 0.000 1.086 315 V CB 0.722 32.529 31.823 -0.027 0.000 0.906 315 V HN 0.334 nan 8.190 nan 0.000 0.433 316 E N 1.656 121.812 120.200 -0.073 0.000 2.106 316 E HA -0.165 4.194 4.350 0.015 0.000 0.192 316 E C 1.930 178.463 176.600 -0.112 0.000 0.984 316 E CA 1.496 57.847 56.400 -0.081 0.000 0.806 316 E CB 0.005 29.659 29.700 -0.076 0.000 0.750 316 E HN 0.525 nan 8.360 nan 0.000 0.458 317 A N 1.578 124.316 122.820 -0.137 0.000 2.186 317 A HA -0.202 4.128 4.320 0.015 0.000 0.219 317 A C 2.080 179.491 177.584 -0.288 0.000 1.159 317 A CA 1.636 53.563 52.037 -0.183 0.000 0.680 317 A CB -0.519 18.385 19.000 -0.161 0.000 0.787 317 A HN 0.297 nan 8.150 nan 0.000 0.467 318 K N -0.491 119.752 120.400 -0.262 0.000 2.098 318 K HA -0.089 4.240 4.320 0.015 0.000 0.203 318 K C 1.797 178.326 176.600 -0.118 0.000 1.051 318 K CA 1.189 57.341 56.287 -0.226 0.000 0.957 318 K CB -0.230 32.163 32.500 -0.178 0.000 0.738 318 K HN 0.423 nan 8.250 nan 0.000 0.447 319 N N 0.903 119.552 118.700 -0.085 0.000 2.036 319 N HA -0.172 4.577 4.740 0.015 0.000 0.195 319 N C 1.388 176.886 175.510 -0.020 0.000 1.037 319 N CA 1.842 54.866 53.050 -0.044 0.000 0.855 319 N CB 0.076 38.541 38.487 -0.037 0.000 1.033 319 N HN 0.124 nan 8.380 nan 0.000 0.423 320 K N 0.435 120.830 120.400 -0.009 0.000 2.097 320 K HA -0.206 4.123 4.320 0.015 0.000 0.214 320 K C 1.941 178.561 176.600 0.034 0.000 1.052 320 K CA 1.306 57.622 56.287 0.048 0.000 0.932 320 K CB -0.722 31.847 32.500 0.115 0.000 0.716 320 K HN 0.417 nan 8.250 nan 0.000 0.455 321 I N 1.057 121.622 120.570 -0.008 0.000 2.761 321 I HA -0.149 4.030 4.170 0.015 0.000 0.261 321 I C 2.034 178.153 176.117 0.003 0.000 1.198 321 I CA 0.784 62.078 61.300 -0.011 0.000 1.482 321 I CB -0.148 37.812 38.000 -0.066 0.000 1.100 321 I HN 0.211 nan 8.210 nan 0.000 0.445 322 E N 0.509 120.706 120.200 -0.004 0.000 2.216 322 E HA -0.143 4.216 4.350 0.015 0.000 0.192 322 E C 1.806 178.419 176.600 0.021 0.000 0.988 322 E CA 0.564 56.968 56.400 0.007 0.000 0.834 322 E CB 0.124 29.821 29.700 -0.005 0.000 0.772 322 E HN 0.493 nan 8.360 nan 0.000 0.479 323 E N 0.782 120.997 120.200 0.025 0.000 2.051 323 E HA -0.103 4.256 4.350 0.015 0.000 0.189 323 E C 2.269 178.897 176.600 0.046 0.000 0.979 323 E CA 0.515 56.935 56.400 0.032 0.000 0.803 323 E CB 0.041 29.763 29.700 0.036 0.000 0.761 323 E HN 0.203 nan 8.360 nan 0.000 0.451 324 L N 0.858 122.114 121.223 0.056 0.000 2.042 324 L HA -0.221 4.128 4.340 0.015 0.000 0.210 324 L C 2.631 179.561 176.870 0.101 0.000 1.076 324 L CA 0.907 55.792 54.840 0.075 0.000 0.749 324 L CB -0.410 41.691 42.059 0.070 0.000 0.893 324 L HN 0.153 nan 8.230 nan 0.000 0.432 325 L N -0.460 120.822 121.223 0.097 0.000 2.017 325 L HA -0.215 4.134 4.340 0.015 0.000 0.208 325 L C 2.854 179.781 176.870 0.095 0.000 1.073 325 L CA 1.341 56.264 54.840 0.139 0.000 0.745 325 L CB -0.459 41.668 42.059 0.113 0.000 0.894 325 L HN 0.254 nan 8.230 nan 0.000 0.432 326 A N -1.478 121.373 122.820 0.051 0.000 1.908 326 A HA -0.271 4.058 4.320 0.015 0.000 0.218 326 A C 2.482 180.070 177.584 0.008 0.000 1.181 326 A CA 2.312 54.361 52.037 0.020 0.000 0.627 326 A CB -0.783 18.224 19.000 0.012 0.000 0.818 326 A HN 0.445 nan 8.150 nan 0.000 0.445 327 S N -0.793 114.922 115.700 0.025 0.000 2.345 327 S HA -0.025 4.454 4.470 0.015 0.000 0.219 327 S C 1.919 176.524 174.600 0.007 0.000 1.031 327 S CA 1.130 59.340 58.200 0.016 0.000 0.984 327 S CB -0.477 62.743 63.200 0.033 0.000 0.874 327 S HN 0.466 nan 8.310 nan 0.000 0.451 328 L N 0.957 122.215 121.223 0.058 0.000 2.089 328 L HA -0.165 4.184 4.340 0.015 0.000 0.213 328 L C 2.405 179.197 176.870 -0.130 0.000 1.079 328 L CA 0.988 55.862 54.840 0.057 0.000 0.758 328 L CB -0.411 41.822 42.059 0.290 0.000 0.891 328 L HN 0.343 nan 8.230 nan 0.000 0.433 329 L N 0.047 121.201 121.223 -0.114 0.000 2.046 329 L HA -0.255 4.094 4.340 0.015 0.000 0.208 329 L C 2.442 179.185 176.870 -0.211 0.000 1.077 329 L CA 1.708 56.421 54.840 -0.211 0.000 0.747 329 L CB -0.745 41.246 42.059 -0.114 0.000 0.896 329 L HN 0.382 nan 8.230 nan 0.000 0.432 330 N N -0.146 118.469 118.700 -0.141 0.000 2.094 330 N HA -0.260 4.489 4.740 0.015 0.000 0.191 330 N C 1.959 177.360 175.510 -0.181 0.000 1.023 330 N CA 1.535 54.507 53.050 -0.131 0.000 0.857 330 N CB 0.003 38.441 38.487 -0.081 0.000 1.013 330 N HN 0.378 nan 8.380 nan 0.000 0.426 331 R N 0.235 120.602 120.500 -0.222 0.000 2.075 331 R HA -0.025 4.324 4.340 0.015 0.000 0.232 331 R C 2.361 178.335 176.300 -0.543 0.000 1.126 331 R CA 0.922 56.840 56.100 -0.303 0.000 0.963 331 R CB -0.456 29.693 30.300 -0.251 0.000 0.858 331 R HN 0.142 nan 8.270 nan 0.000 0.435 332 V N 0.557 120.072 119.914 -0.665 0.000 2.358 332 V HA -0.260 3.869 4.120 0.015 0.000 0.246 332 V C 2.472 178.347 176.094 -0.365 0.000 1.047 332 V CA 1.369 63.272 62.300 -0.662 0.000 1.035 332 V CB -0.362 31.062 31.823 -0.664 0.000 0.658 332 V HN 0.491 nan 8.190 nan 0.000 0.452 333 C N -0.289 118.837 119.300 -0.289 0.000 2.409 333 C HA -0.150 4.319 4.460 0.015 0.000 0.284 333 C C 2.771 177.671 174.990 -0.151 0.000 1.354 333 C CA 0.976 59.881 59.018 -0.188 0.000 1.787 333 C CB -1.043 26.604 27.740 -0.155 0.000 1.900 333 C HN 0.557 nan 8.230 nan 0.000 0.520 334 Q N -0.112 119.586 119.800 -0.170 0.000 2.212 334 Q HA -0.095 4.254 4.340 0.015 0.000 0.199 334 Q C 1.662 177.597 176.000 -0.107 0.000 0.950 334 Q CA 1.712 57.441 55.803 -0.123 0.000 0.863 334 Q CB -0.378 28.292 28.738 -0.113 0.000 0.944 334 Q HN 0.787 nan 8.270 nan 0.000 0.465 335 D N -0.957 119.359 120.400 -0.140 0.000 2.091 335 D HA -0.075 4.575 4.640 0.015 0.000 0.199 335 D C 1.047 177.319 176.300 -0.045 0.000 0.980 335 D CA 1.955 55.913 54.000 -0.070 0.000 0.831 335 D CB 0.088 40.865 40.800 -0.038 0.000 0.987 335 D HN 0.384 nan 8.370 nan 0.000 0.460 336 G N -0.240 108.521 108.800 -0.065 0.000 2.175 336 G HA2 -0.278 3.692 3.960 0.015 0.000 0.244 336 G HA3 -0.278 3.692 3.960 0.015 0.000 0.244 336 G C 0.328 175.220 174.900 -0.013 0.000 0.982 336 G CA 0.142 45.218 45.100 -0.041 0.000 0.641 336 G HN 0.374 nan 8.290 nan 0.000 0.527 337 R N 0.108 120.611 120.500 0.004 0.000 2.540 337 R HA 0.652 5.001 4.340 0.015 0.000 0.287 337 R C -0.125 176.194 176.300 0.031 0.000 0.980 337 R CA -0.577 55.551 56.100 0.045 0.000 0.966 337 R CB 0.931 31.288 30.300 0.095 0.000 1.106 337 R HN 0.134 nan 8.270 nan 0.000 0.480 338 K N 3.225 123.664 120.400 0.065 0.000 2.274 338 K HA 0.365 4.694 4.320 0.015 0.000 0.262 338 K C -2.419 174.247 176.600 0.109 0.000 0.961 338 K CA -1.874 54.427 56.287 0.023 0.000 0.833 338 K CB 1.919 34.402 32.500 -0.030 0.000 1.102 338 K HN 0.301 nan 8.250 nan 0.000 0.436 339 P HA 0.121 nan 4.420 nan 0.000 0.284 339 P C -0.556 176.799 177.300 0.093 0.000 1.253 339 P CA -0.178 63.029 63.100 0.178 0.000 0.800 339 P CB 0.882 32.719 31.700 0.229 0.000 0.961 340 H N -0.059 119.088 119.070 0.128 0.000 2.755 340 H HA 0.209 4.774 4.556 0.015 0.000 0.273 340 H C -0.154 175.238 175.328 0.105 0.000 1.055 340 H CA 0.253 56.362 56.048 0.101 0.000 1.191 340 H CB 0.984 30.789 29.762 0.071 0.000 1.536 340 H HN 0.373 nan 8.280 nan 0.000 0.529 341 T N 1.157 115.841 114.554 0.217 0.000 2.912 341 T HA 0.310 4.669 4.350 0.015 0.000 0.299 341 T C -0.716 174.051 174.700 0.112 0.000 1.052 341 T CA -0.436 61.750 62.100 0.143 0.000 0.996 341 T CB 3.028 71.965 68.868 0.116 0.000 1.070 341 T HN -0.124 nan 8.240 nan 0.000 0.465 342 V N 2.578 122.501 119.914 0.016 0.000 2.769 342 V HA 0.790 4.919 4.120 0.015 0.000 0.312 342 V C -0.616 175.408 176.094 -0.117 0.000 1.058 342 V CA -0.812 61.395 62.300 -0.155 0.000 0.952 342 V CB 1.917 33.609 31.823 -0.217 0.000 1.019 342 V HN 0.779 nan 8.190 nan 0.000 0.445 343 R N 3.577 123.973 120.500 -0.174 0.000 2.621 343 R HA 0.612 4.962 4.340 0.015 0.000 0.284 343 R C -2.037 174.213 176.300 -0.083 0.000 0.998 343 R CA -0.699 55.351 56.100 -0.083 0.000 0.895 343 R CB 1.987 32.264 30.300 -0.038 0.000 1.195 343 R HN 0.634 nan 8.270 nan 0.000 0.450 344 L N 4.696 125.904 121.223 -0.025 0.000 2.329 344 L HA 0.603 4.952 4.340 0.015 0.000 0.279 344 L C -1.494 175.398 176.870 0.036 0.000 1.014 344 L CA -0.442 54.406 54.840 0.015 0.000 0.814 344 L CB 1.595 43.689 42.059 0.059 0.000 1.257 344 L HN 0.547 nan 8.230 nan 0.000 0.424 345 I N 5.821 126.420 120.570 0.048 0.000 2.608 345 I HA 0.587 4.767 4.170 0.015 0.000 0.295 345 I C -0.405 175.758 176.117 0.077 0.000 1.049 345 I CA -0.300 61.029 61.300 0.050 0.000 1.063 345 I CB 1.931 39.950 38.000 0.032 0.000 1.248 345 I HN 0.594 nan 8.210 nan 0.000 0.424 346 I N 2.345 122.963 120.570 0.080 0.000 3.174 346 I HA 0.869 5.048 4.170 0.015 0.000 0.313 346 I C -1.199 174.973 176.117 0.092 0.000 1.155 346 I CA -1.008 60.359 61.300 0.112 0.000 0.977 346 I CB 2.498 40.589 38.000 0.151 0.000 1.248 346 I HN 0.687 nan 8.210 nan 0.000 0.453 347 R N 2.087 122.659 120.500 0.120 0.000 2.686 347 R HA 0.706 5.055 4.340 0.015 0.000 0.283 347 R C -1.371 175.060 176.300 0.218 0.000 0.978 347 R CA -0.977 55.197 56.100 0.123 0.000 0.897 347 R CB 1.824 32.170 30.300 0.078 0.000 1.192 347 R HN 0.669 nan 8.270 nan 0.000 0.457 348 R N 1.608 122.231 120.500 0.205 0.000 2.536 348 R HA 0.262 4.611 4.340 0.015 0.000 0.279 348 R C -0.477 176.073 176.300 0.416 0.000 1.001 348 R CA -0.759 55.520 56.100 0.299 0.000 1.027 348 R CB 1.001 31.354 30.300 0.087 0.000 1.096 348 R HN 0.566 nan 8.270 nan 0.000 0.502 349 Y N 0.554 120.880 120.300 0.043 0.000 2.721 349 Y HA -0.097 4.462 4.550 0.015 0.000 0.329 349 Y C 1.208 177.122 175.900 0.024 0.000 1.211 349 Y CA -0.294 57.828 58.100 0.037 0.000 1.512 349 Y CB 0.304 38.785 38.460 0.034 0.000 1.249 349 Y HN 0.473 nan 8.280 nan 0.000 0.549 350 S N 2.499 118.302 115.700 0.170 0.000 2.592 350 S HA 0.691 5.170 4.470 0.015 0.000 0.271 350 S C 0.035 174.680 174.600 0.075 0.000 1.326 350 S CA 0.250 58.507 58.200 0.094 0.000 1.024 350 S CB 0.581 63.816 63.200 0.059 0.000 0.921 350 S HN 0.956 nan 8.310 nan 0.000 0.527 357 R N 0.394 120.914 120.500 0.033 0.000 2.543 357 R HA 0.671 5.020 4.340 0.015 0.000 0.268 357 R C -0.026 176.293 176.300 0.031 0.000 1.067 357 R CA -0.412 55.709 56.100 0.035 0.000 1.142 357 R CB 1.291 31.608 30.300 0.029 0.000 1.110 357 R HN 0.553 nan 8.270 nan 0.000 0.549 358 E N -0.087 120.133 120.200 0.034 0.000 2.317 358 E HA 0.413 4.772 4.350 0.015 0.000 0.270 358 E C -1.338 175.278 176.600 0.026 0.000 0.885 358 E CA -0.737 55.678 56.400 0.025 0.000 0.760 358 E CB 2.350 32.060 29.700 0.016 0.000 1.227 358 E HN 0.641 nan 8.360 nan 0.000 0.434 359 S N 2.125 117.836 115.700 0.019 0.000 2.548 359 S HA 0.635 5.114 4.470 0.015 0.000 0.276 359 S C -0.774 173.834 174.600 0.014 0.000 1.129 359 S CA -1.188 57.024 58.200 0.019 0.000 0.931 359 S CB 1.793 65.004 63.200 0.018 0.000 1.068 359 S HN 0.300 nan 8.310 nan 0.000 0.480 360 R N 1.658 122.167 120.500 0.015 0.000 2.480 360 R HA 0.521 4.870 4.340 0.015 0.000 0.306 360 R C -0.669 175.636 176.300 0.009 0.000 0.958 360 R CA -0.421 55.686 56.100 0.012 0.000 0.861 360 R CB 1.809 32.117 30.300 0.013 0.000 1.171 360 R HN 0.827 nan 8.270 nan 0.000 0.445 361 Q N 0.947 120.753 119.800 0.010 0.000 2.240 361 Q HA 0.729 5.078 4.340 0.015 0.000 0.260 361 Q C -0.684 175.325 176.000 0.014 0.000 1.018 361 Q CA -0.540 55.268 55.803 0.009 0.000 0.898 361 Q CB 1.961 30.709 28.738 0.016 0.000 1.301 361 Q HN 0.862 nan 8.270 nan 0.000 0.469 362 C N -0.923 118.388 119.300 0.018 0.000 3.224 362 C HA 0.552 5.021 4.460 0.015 0.000 0.348 362 C C -3.009 172.005 174.990 0.040 0.000 1.242 362 C CA -1.554 57.480 59.018 0.027 0.000 1.180 362 C CB 0.335 28.090 27.740 0.024 0.000 1.458 362 C HN 0.600 nan 8.230 nan 0.000 0.485 363 P HA 0.478 nan 4.420 nan 0.000 0.274 363 P C -0.569 176.771 177.300 0.066 0.000 1.237 363 P CA -0.134 63.009 63.100 0.073 0.000 0.793 363 P CB 0.397 32.144 31.700 0.077 0.000 0.977 364 I N 3.388 124.006 120.570 0.080 0.000 2.396 364 I HA 0.172 4.351 4.170 0.015 0.000 0.289 364 I C -1.903 174.237 176.117 0.039 0.000 1.056 364 I CA -2.016 59.322 61.300 0.063 0.000 1.365 364 I CB 0.407 38.450 38.000 0.073 0.000 1.407 364 I HN 0.175 nan 8.210 nan 0.000 0.509 365 P HA -0.029 nan 4.420 nan 0.000 0.262 365 P C 0.737 178.043 177.300 0.010 0.000 1.182 365 P CA 0.122 63.238 63.100 0.027 0.000 0.761 365 P CB 0.655 32.370 31.700 0.025 0.000 0.795 366 S N 1.695 117.406 115.700 0.019 0.000 2.370 366 S HA -0.310 4.169 4.470 0.015 0.000 0.226 366 S C 2.022 176.620 174.600 -0.003 0.000 1.033 366 S CA 1.801 60.007 58.200 0.009 0.000 1.011 366 S CB -1.866 61.359 63.200 0.042 0.000 0.852 366 S HN 0.671 nan 8.310 nan 0.000 0.457 367 H N 0.662 119.735 119.070 0.005 0.000 2.460 367 H HA 0.151 4.716 4.556 0.015 0.000 0.297 367 H C 2.152 177.476 175.328 -0.007 0.000 1.103 367 H CA 1.856 57.905 56.048 0.001 0.000 1.292 367 H CB -0.821 28.944 29.762 0.006 0.000 1.376 367 H HN 0.799 nan 8.280 nan 0.000 0.531 368 V N -2.356 117.552 119.914 -0.009 0.000 3.121 368 V HA 0.387 4.516 4.120 0.015 0.000 0.344 368 V C 0.842 176.917 176.094 -0.031 0.000 1.390 368 V CA -0.016 62.277 62.300 -0.012 0.000 1.177 368 V CB -0.566 31.261 31.823 0.005 0.000 1.163 368 V HN 0.560 nan 8.190 nan 0.000 0.484 369 I N 1.453 121.989 120.570 -0.057 0.000 3.837 369 I HA 0.290 4.469 4.170 0.015 0.000 0.332 369 I C 0.243 176.310 176.117 -0.084 0.000 1.484 369 I CA 0.184 61.421 61.300 -0.105 0.000 1.223 369 I CB 0.235 38.115 38.000 -0.199 0.000 1.257 369 I HN 0.311 nan 8.210 nan 0.000 0.421 370 Q N 3.075 122.838 119.800 -0.060 0.000 2.916 370 Q HA 0.366 4.715 4.340 0.015 0.000 0.314 370 Q C -0.242 175.723 176.000 -0.059 0.000 1.194 370 Q CA -0.057 55.716 55.803 -0.050 0.000 1.079 370 Q CB 0.509 29.227 28.738 -0.033 0.000 1.322 370 Q HN 0.374 nan 8.270 nan 0.000 0.500 379 V N 2.717 122.627 119.914 -0.006 0.000 1.476 379 V HA -0.379 3.750 4.120 0.015 0.000 0.075 379 V C 1.624 177.726 176.094 0.014 0.000 1.848 379 V CA 2.165 64.463 62.300 -0.003 0.000 2.626 379 V CB -1.827 29.984 31.823 -0.021 0.000 1.502 379 V HN 0.719 nan 8.190 nan 0.000 0.986 380 M N -1.193 118.414 119.600 0.013 0.000 2.925 380 M HA -0.012 4.477 4.480 0.015 0.000 0.249 380 M C 2.087 178.400 176.300 0.022 0.000 1.439 380 M CA 1.573 56.888 55.300 0.025 0.000 1.217 380 M CB 0.154 32.764 32.600 0.016 0.000 1.245 380 M HN 0.536 nan 8.290 nan 0.000 0.552 381 T N 1.695 116.256 114.554 0.012 0.000 2.680 381 T HA -0.126 4.233 4.350 0.015 0.000 0.268 381 T C -0.842 173.867 174.700 0.014 0.000 1.033 381 T CA 1.654 63.760 62.100 0.009 0.000 1.152 381 T CB -1.725 67.146 68.868 0.004 0.000 0.859 381 T HN 0.350 nan 8.240 nan 0.000 0.452 382 P HA 0.185 nan 4.420 nan 0.000 0.226 382 P C 1.502 178.821 177.300 0.032 0.000 1.161 382 P CA 0.597 63.710 63.100 0.022 0.000 0.804 382 P CB -0.077 31.635 31.700 0.020 0.000 0.829 383 M N -0.245 119.381 119.600 0.044 0.000 2.229 383 M HA -0.055 4.434 4.480 0.015 0.000 0.264 383 M C 1.996 178.322 176.300 0.044 0.000 1.063 383 M CA 1.129 56.467 55.300 0.063 0.000 1.114 383 M CB -1.212 31.452 32.600 0.107 0.000 1.387 383 M HN -0.189 nan 8.290 nan 0.000 0.420 384 V N -0.147 119.786 119.914 0.032 0.000 2.626 384 V HA -0.214 3.915 4.120 0.015 0.000 0.252 384 V C 1.860 177.962 176.094 0.013 0.000 1.067 384 V CA 1.518 63.828 62.300 0.015 0.000 1.081 384 V CB -0.750 31.075 31.823 0.005 0.000 0.686 384 V HN 0.304 nan 8.190 nan 0.000 0.468 385 D N 0.438 120.851 120.400 0.021 0.000 2.085 385 D HA -0.081 4.568 4.640 0.015 0.000 0.199 385 D C 2.312 178.633 176.300 0.035 0.000 0.981 385 D CA 1.727 55.742 54.000 0.026 0.000 0.834 385 D CB -0.295 40.520 40.800 0.024 0.000 0.992 385 D HN 0.308 nan 8.370 nan 0.000 0.457 386 I N 0.739 121.328 120.570 0.033 0.000 2.113 386 I HA -0.281 3.898 4.170 0.015 0.000 0.242 386 I C 2.696 178.835 176.117 0.038 0.000 1.057 386 I CA 1.823 63.143 61.300 0.034 0.000 1.314 386 I CB -1.498 36.521 38.000 0.031 0.000 1.022 386 I HN 0.130 nan 8.210 nan 0.000 0.408 387 L N -1.012 120.230 121.223 0.031 0.000 2.141 387 L HA -0.206 4.143 4.340 0.015 0.000 0.209 387 L C 2.771 179.697 176.870 0.094 0.000 1.094 387 L CA 1.259 56.123 54.840 0.040 0.000 0.763 387 L CB -0.410 41.655 42.059 0.009 0.000 0.908 387 L HN 0.498 nan 8.230 nan 0.000 0.437 388 M N -0.287 119.360 119.600 0.079 0.000 2.254 388 M HA -0.117 4.372 4.480 0.015 0.000 0.265 388 M C 2.705 179.125 176.300 0.200 0.000 1.066 388 M CA 1.818 57.196 55.300 0.129 0.000 1.123 388 M CB -1.126 31.504 32.600 0.049 0.000 1.388 388 M HN 0.216 nan 8.290 nan 0.000 0.425 389 K N 0.398 120.869 120.400 0.118 0.000 2.155 389 K HA 0.057 4.386 4.320 0.015 0.000 0.203 389 K C 1.969 178.619 176.600 0.083 0.000 1.052 389 K CA 0.861 57.203 56.287 0.091 0.000 0.948 389 K CB -1.200 31.334 32.500 0.056 0.000 0.728 389 K HN 0.402 nan 8.250 nan 0.000 0.448 390 L N -0.972 120.305 121.223 0.090 0.000 2.083 390 L HA -0.071 4.278 4.340 0.015 0.000 0.209 390 L C 2.585 179.517 176.870 0.104 0.000 1.083 390 L CA 1.637 56.522 54.840 0.076 0.000 0.752 390 L CB -0.363 41.737 42.059 0.069 0.000 0.899 390 L HN 0.523 nan 8.230 nan 0.000 0.433 391 F N 0.976 120.931 119.950 0.009 0.000 2.102 391 F HA -0.232 4.304 4.527 0.015 0.000 0.298 391 F C 2.635 178.443 175.800 0.013 0.000 1.105 391 F CA 1.527 59.536 58.000 0.015 0.000 1.239 391 F CB -0.038 38.974 39.000 0.019 0.000 0.991 391 F HN -0.134 nan 8.300 nan 0.000 0.474 392 R N 0.041 120.514 120.500 -0.044 0.000 2.235 392 R HA -0.088 4.261 4.340 0.015 0.000 0.213 392 R C 1.703 177.923 176.300 -0.132 0.000 1.059 392 R CA 0.868 56.887 56.100 -0.135 0.000 0.997 392 R CB -0.680 29.631 30.300 0.018 0.000 0.884 392 R HN 0.421 nan 8.270 nan 0.000 0.462 393 N N 0.083 118.732 118.700 -0.085 0.000 2.609 393 N HA -0.055 4.694 4.740 0.015 0.000 0.190 393 N C -0.123 175.328 175.510 -0.098 0.000 1.157 393 N CA 0.363 53.373 53.050 -0.067 0.000 0.918 393 N CB 0.291 38.761 38.487 -0.029 0.000 0.978 393 N HN 0.118 nan 8.380 nan 0.000 0.448 405 L N 1.928 123.150 121.223 -0.001 0.000 2.464 405 L HA 0.781 5.130 4.340 0.015 0.000 0.266 405 L C -1.943 174.917 176.870 -0.018 0.000 0.965 405 L CA -1.017 53.660 54.840 -0.272 0.000 0.833 405 L CB 1.922 43.882 42.059 -0.164 0.000 1.296 405 L HN 0.256 nan 8.230 nan 0.000 0.405 406 L N 3.500 124.691 121.223 -0.053 0.000 2.346 406 L HA 0.734 5.083 4.340 0.015 0.000 0.274 406 L C -0.433 176.454 176.870 0.029 0.000 1.007 406 L CA -0.551 54.351 54.840 0.104 0.000 0.818 406 L CB 2.035 44.232 42.059 0.230 0.000 1.284 406 L HN 0.636 nan 8.230 nan 0.000 0.424 407 S N 1.601 117.330 115.700 0.049 0.000 2.592 407 S HA 0.611 5.090 4.470 0.015 0.000 0.275 407 S C -1.269 173.345 174.600 0.023 0.000 1.169 407 S CA -0.470 57.748 58.200 0.030 0.000 0.958 407 S CB 1.591 64.802 63.200 0.019 0.000 1.095 407 S HN 0.232 nan 8.310 nan 0.000 0.471 408 V N 3.664 123.586 119.914 0.013 0.000 2.513 408 V HA 0.670 4.800 4.120 0.015 0.000 0.299 408 V C -0.027 176.043 176.094 -0.040 0.000 1.035 408 V CA -0.744 61.526 62.300 -0.050 0.000 0.889 408 V CB 1.263 33.047 31.823 -0.066 0.000 0.988 408 V HN 0.972 nan 8.190 nan 0.000 0.440 409 C N 6.042 125.272 119.300 -0.116 0.000 2.431 409 C HA 0.728 5.197 4.460 0.015 0.000 0.321 409 C C -0.789 174.115 174.990 -0.144 0.000 1.202 409 C CA -0.727 58.275 59.018 -0.027 0.000 1.398 409 C CB 0.020 27.775 27.740 0.024 0.000 2.047 409 C HN 0.730 nan 8.230 nan 0.000 0.465 410 F N 5.590 125.627 119.950 0.146 0.000 2.415 410 F HA 0.639 5.175 4.527 0.015 0.000 0.348 410 F C 1.074 176.978 175.800 0.174 0.000 1.119 410 F CA -0.055 58.035 58.000 0.150 0.000 1.069 410 F CB 1.010 40.108 39.000 0.163 0.000 1.124 410 F HN 0.941 nan 8.300 nan 0.000 0.472 411 C N 0.897 120.374 119.300 0.294 0.000 3.295 411 C HA 0.533 5.002 4.460 0.015 0.000 0.370 411 C C 0.326 175.438 174.990 0.204 0.000 1.974 411 C CA -1.323 57.825 59.018 0.217 0.000 1.282 411 C CB 1.399 29.219 27.740 0.133 0.000 2.380 411 C HN 0.979 nan 8.230 nan 0.000 0.443 412 N N 0.352 119.141 118.700 0.149 0.000 2.671 412 N HA -0.151 4.598 4.740 0.015 0.000 0.261 412 N C -0.914 174.708 175.510 0.188 0.000 1.053 412 N CA 0.061 53.192 53.050 0.136 0.000 0.732 412 N CB -0.311 38.253 38.487 0.127 0.000 0.887 412 N HN 0.635 nan 8.380 nan 0.000 0.546 413 L N 1.624 122.950 121.223 0.173 0.000 2.380 413 L HA 0.311 4.660 4.340 0.015 0.000 0.273 413 L C 0.975 177.932 176.870 0.144 0.000 1.138 413 L CA 0.615 55.574 54.840 0.197 0.000 0.832 413 L CB 1.203 43.371 42.059 0.181 0.000 1.124 413 L HN 0.263 nan 8.230 nan 0.000 0.454 414 K N 0.000 120.510 120.400 0.183 0.000 2.780 414 K HA 0.000 4.329 4.320 0.015 0.000 0.191 414 K CA 0.000 56.342 56.287 0.092 0.000 0.838 414 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543