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 1h1c_1_B DATA FIRST_RESID 21 DATA SEQUENCE KTYLALNENP FPFPEDLVDE VFRRLNSDAL RIYYDSPDEE LIEKILSYLD DATA SEQUENCE TDFLSKNNVS VGNGADEIIY VXXLXFDRSV FFPPTYSCYR IFAKAVGAKF DATA SEQUENCE LEVPLTKDLR IPEVNVGEGD VVFIPNPNNP TGHVFEREEI ERILKTGAFV DATA SEQUENCE ALDEAYYEFH GESYVDFLKK YENLAVIRTF SKAFSLAAQR VGYVVASEKF DATA SEQUENCE IDAYNRVRLP FNVSYVSQXF AKVALDHREI FEERTKFIVE ERERXKSALR DATA SEQUENCE EXGYRITDSR GNFVFVFXEK EEKERLLEHL RTKNVAVRSF REGVRITIGK DATA SEQUENCE REENDXILRE LEVFK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.634 176.600 0.057 0.000 0.988 21 K CA 0.000 56.300 56.287 0.022 0.000 0.838 21 K CB 0.000 32.516 32.500 0.027 0.000 1.064 22 T N 2.871 117.443 114.554 0.030 0.000 2.642 22 T HA -0.128 4.221 4.350 -0.001 0.000 0.258 22 T C -0.664 174.078 174.700 0.069 0.000 1.022 22 T CA 0.441 62.559 62.100 0.030 0.000 1.266 22 T CB -0.422 68.435 68.868 -0.018 0.000 0.987 22 T HN 0.414 nan 8.240 nan 0.000 0.518 23 Y N 6.681 126.953 120.300 -0.048 0.000 2.367 23 Y HA 0.445 4.994 4.550 -0.002 0.000 0.342 23 Y C -0.028 175.843 175.900 -0.048 0.000 0.979 23 Y CA -1.426 56.645 58.100 -0.048 0.000 1.161 23 Y CB 0.704 39.144 38.460 -0.034 0.000 1.155 23 Y HN 0.508 nan 8.280 nan 0.000 0.503 24 L N 6.406 127.322 121.223 -0.512 0.000 3.193 24 L HA 0.374 4.714 4.340 -0.001 0.000 0.305 24 L C 0.917 177.488 176.870 -0.498 0.000 1.299 24 L CA 0.228 54.837 54.840 -0.386 0.000 0.904 24 L CB -0.166 41.756 42.059 -0.229 0.000 1.331 24 L HN 0.813 nan 8.230 nan 0.000 0.588 25 A N -0.610 121.676 122.820 -0.889 0.000 2.288 25 A HA 0.379 4.698 4.320 -0.001 0.000 0.216 25 A C 1.388 178.789 177.584 -0.305 0.000 1.199 25 A CA 0.377 52.049 52.037 -0.609 0.000 0.891 25 A CB 0.402 18.997 19.000 -0.674 0.000 0.923 25 A HN 0.338 nan 8.150 nan 0.000 0.500 26 L N -0.419 120.705 121.223 -0.165 0.000 3.122 26 L HA 0.228 4.567 4.340 -0.001 0.000 0.274 26 L C -0.274 176.645 176.870 0.081 0.000 1.222 26 L CA -0.307 54.552 54.840 0.033 0.000 1.028 26 L CB 0.109 42.278 42.059 0.183 0.000 1.386 26 L HN 0.260 nan 8.230 nan 0.000 0.578 27 N N 1.235 119.956 118.700 0.034 0.000 2.735 27 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 27 N C -0.095 175.532 175.510 0.194 0.000 1.083 27 N CA 0.912 54.038 53.050 0.127 0.000 0.703 27 N CB -1.007 37.615 38.487 0.225 0.000 1.005 27 N HN 0.550 nan 8.380 nan 0.000 0.550 28 E N 0.598 120.895 120.200 0.161 0.000 2.313 28 E HA 0.150 4.499 4.350 -0.001 0.000 0.276 28 E C 0.569 177.285 176.600 0.193 0.000 1.031 28 E CA -0.653 55.864 56.400 0.196 0.000 0.857 28 E CB 0.744 30.563 29.700 0.198 0.000 1.040 28 E HN 0.124 nan 8.360 nan 0.000 0.408 29 N N 4.310 123.163 118.700 0.255 0.000 2.411 29 N HA -0.039 4.700 4.740 -0.001 0.000 0.261 29 N C -1.441 174.194 175.510 0.209 0.000 1.248 29 N CA -0.928 52.301 53.050 0.298 0.000 0.885 29 N CB 0.845 39.569 38.487 0.395 0.000 1.062 29 N HN 0.359 nan 8.380 nan 0.000 0.471 30 P HA -0.088 nan 4.420 nan 0.000 0.220 30 P C -0.071 177.142 177.300 -0.146 0.000 1.148 30 P CA 0.991 64.038 63.100 -0.087 0.000 0.803 30 P CB 0.081 31.626 31.700 -0.257 0.000 0.782 31 F N 2.672 122.730 119.950 0.179 0.000 2.410 31 F HA 0.322 4.848 4.527 -0.002 0.000 0.348 31 F C -1.321 174.586 175.800 0.178 0.000 1.106 31 F CA -2.565 55.528 58.000 0.156 0.000 1.163 31 F CB 0.081 39.170 39.000 0.149 0.000 1.129 31 F HN -0.097 nan 8.300 nan 0.000 0.516 32 P HA 0.018 nan 4.420 nan 0.000 0.275 32 P C -0.736 176.777 177.300 0.355 0.000 1.266 32 P CA -0.311 62.958 63.100 0.281 0.000 0.793 32 P CB 0.706 32.524 31.700 0.197 0.000 1.074 33 F N 2.304 122.377 119.950 0.206 0.000 2.467 33 F HA 0.230 4.756 4.527 -0.001 0.000 0.362 33 F C -1.575 174.335 175.800 0.183 0.000 1.090 33 F CA -2.378 55.774 58.000 0.253 0.000 1.202 33 F CB -0.190 38.957 39.000 0.244 0.000 1.113 33 F HN 0.163 nan 8.300 nan 0.000 0.541 34 P HA -0.114 nan 4.420 nan 0.000 0.259 34 P C 0.146 177.378 177.300 -0.113 0.000 1.163 34 P CA 0.400 63.338 63.100 -0.270 0.000 0.760 34 P CB 0.782 32.196 31.700 -0.477 0.000 0.762 35 E N 2.982 123.176 120.200 -0.010 0.000 2.118 35 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 35 E C 0.952 177.566 176.600 0.023 0.000 0.992 35 E CA 1.903 58.334 56.400 0.052 0.000 0.804 35 E CB -0.430 29.294 29.700 0.039 0.000 0.741 35 E HN 0.460 nan 8.360 nan 0.000 0.458 36 D N 0.018 120.389 120.400 -0.048 0.000 2.103 36 D HA -0.212 4.427 4.640 -0.001 0.000 0.190 36 D C 1.932 178.192 176.300 -0.067 0.000 0.997 36 D CA 1.542 55.504 54.000 -0.064 0.000 0.833 36 D CB -0.367 40.360 40.800 -0.122 0.000 0.961 36 D HN 0.203 nan 8.370 nan 0.000 0.447 37 L N 0.437 121.566 121.223 -0.157 0.000 2.079 37 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 37 L C 2.430 179.394 176.870 0.156 0.000 1.081 37 L CA 0.648 55.422 54.840 -0.110 0.000 0.752 37 L CB -0.571 41.295 42.059 -0.322 0.000 0.896 37 L HN 0.040 nan 8.230 nan 0.000 0.433 38 V N -0.141 119.948 119.914 0.291 0.000 2.332 38 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 38 V C 2.216 178.403 176.094 0.155 0.000 1.055 38 V CA 1.908 64.408 62.300 0.333 0.000 1.038 38 V CB -0.527 31.520 31.823 0.373 0.000 0.651 38 V HN 0.444 nan 8.190 nan 0.000 0.450 39 D N -0.269 120.215 120.400 0.140 0.000 2.092 39 D HA -0.220 4.419 4.640 -0.001 0.000 0.193 39 D C 2.175 178.540 176.300 0.108 0.000 0.994 39 D CA 1.684 55.790 54.000 0.177 0.000 0.828 39 D CB -0.239 40.638 40.800 0.128 0.000 0.963 39 D HN 0.583 nan 8.370 nan 0.000 0.450 40 E N 0.540 120.755 120.200 0.024 0.000 2.097 40 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 40 E C 2.145 178.687 176.600 -0.098 0.000 1.000 40 E CA 0.937 57.319 56.400 -0.030 0.000 0.804 40 E CB 0.180 29.872 29.700 -0.013 0.000 0.740 40 E HN 0.027 nan 8.360 nan 0.000 0.454 41 V N 1.028 120.852 119.914 -0.149 0.000 2.214 41 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 41 V C 2.194 178.162 176.094 -0.209 0.000 1.047 41 V CA 2.152 64.255 62.300 -0.329 0.000 0.998 41 V CB -0.972 30.388 31.823 -0.772 0.000 0.633 41 V HN 0.408 nan 8.190 nan 0.000 0.446 42 F N 2.029 121.857 119.950 -0.203 0.000 2.147 42 F HA -0.250 4.276 4.527 -0.002 0.000 0.301 42 F C 2.379 178.132 175.800 -0.077 0.000 1.084 42 F CA 1.910 59.843 58.000 -0.111 0.000 1.268 42 F CB -0.432 38.536 39.000 -0.054 0.000 1.009 42 F HN 0.028 nan 8.300 nan 0.000 0.486 43 R N -0.404 119.767 120.500 -0.548 0.000 2.299 43 R HA 0.073 4.412 4.340 -0.001 0.000 0.197 43 R C 1.815 177.908 176.300 -0.344 0.000 0.971 43 R CA 0.505 56.249 56.100 -0.594 0.000 1.030 43 R CB -0.162 29.957 30.300 -0.300 0.000 0.932 43 R HN 0.282 nan 8.270 nan 0.000 0.477 44 R N 1.004 121.345 120.500 -0.265 0.000 2.437 44 R HA 0.128 4.467 4.340 -0.001 0.000 0.257 44 R C -0.554 175.657 176.300 -0.149 0.000 0.927 44 R CA -0.166 55.828 56.100 -0.177 0.000 1.078 44 R CB 0.473 30.684 30.300 -0.147 0.000 1.161 44 R HN 0.010 nan 8.270 nan 0.000 0.529 45 L N -0.480 120.646 121.223 -0.162 0.000 2.309 45 L HA 0.549 4.888 4.340 -0.001 0.000 0.282 45 L C -0.655 176.241 176.870 0.042 0.000 1.036 45 L CA -0.830 53.999 54.840 -0.017 0.000 0.806 45 L CB 1.219 43.264 42.059 -0.023 0.000 1.220 45 L HN -0.187 nan 8.230 nan 0.000 0.429 46 N N 1.605 120.385 118.700 0.133 0.000 2.439 46 N HA 0.152 4.891 4.740 -0.001 0.000 0.249 46 N C 0.926 176.401 175.510 -0.058 0.000 1.003 46 N CA 0.461 53.511 53.050 -0.001 0.000 0.942 46 N CB 1.396 39.869 38.487 -0.023 0.000 1.115 46 N HN 0.822 nan 8.380 nan 0.000 0.505 47 S N 2.871 118.548 115.700 -0.038 0.000 2.407 47 S HA -0.238 4.231 4.470 -0.001 0.000 0.235 47 S C 1.197 175.738 174.600 -0.099 0.000 1.036 47 S CA 1.778 59.951 58.200 -0.045 0.000 1.013 47 S CB -0.351 62.838 63.200 -0.019 0.000 0.820 47 S HN 0.739 nan 8.310 nan 0.000 0.476 48 D N -0.024 120.313 120.400 -0.104 0.000 2.371 48 D HA 0.160 4.799 4.640 -0.001 0.000 0.221 48 D C 1.652 177.845 176.300 -0.178 0.000 0.986 48 D CA 0.884 54.816 54.000 -0.113 0.000 0.899 48 D CB -0.203 40.550 40.800 -0.079 0.000 0.902 48 D HN 0.470 nan 8.370 nan 0.000 0.530 49 A N -0.441 122.200 122.820 -0.299 0.000 1.984 49 A HA 0.100 4.419 4.320 -0.001 0.000 0.214 49 A C 2.149 179.418 177.584 -0.524 0.000 1.173 49 A CA 0.121 51.859 52.037 -0.499 0.000 0.673 49 A CB -0.422 17.979 19.000 -0.999 0.000 0.830 49 A HN 0.292 nan 8.150 nan 0.000 0.453 50 L N 0.217 121.190 121.223 -0.417 0.000 2.261 50 L HA -0.209 4.130 4.340 -0.001 0.000 0.216 50 L C 2.675 179.408 176.870 -0.228 0.000 1.114 50 L CA 1.550 56.224 54.840 -0.278 0.000 0.777 50 L CB -0.424 41.552 42.059 -0.139 0.000 0.910 50 L HN 0.559 nan 8.230 nan 0.000 0.440 51 R N 0.996 121.372 120.500 -0.207 0.000 2.161 51 R HA 0.071 4.410 4.340 -0.001 0.000 0.213 51 R C 1.044 177.207 176.300 -0.229 0.000 1.055 51 R CA 0.293 56.283 56.100 -0.184 0.000 0.996 51 R CB -0.570 29.654 30.300 -0.126 0.000 0.901 51 R HN 0.350 nan 8.270 nan 0.000 0.456 52 I N -3.012 117.421 120.570 -0.228 0.000 2.918 52 I HA 0.311 4.481 4.170 -0.001 0.000 0.316 52 I C -0.735 175.193 176.117 -0.315 0.000 1.001 52 I CA -1.502 59.674 61.300 -0.207 0.000 1.142 52 I CB 0.715 38.657 38.000 -0.098 0.000 1.356 52 I HN -0.215 nan 8.210 nan 0.000 0.524 53 Y N 3.184 123.317 120.300 -0.280 0.000 2.594 53 Y HA 0.219 4.768 4.550 -0.001 0.000 0.344 53 Y C -0.182 175.457 175.900 -0.434 0.000 1.185 53 Y CA 0.241 58.009 58.100 -0.554 0.000 1.565 53 Y CB -0.701 37.185 38.460 -0.956 0.000 1.415 53 Y HN 0.409 nan 8.280 nan 0.000 0.488 54 Y N 2.850 123.009 120.300 -0.235 0.000 2.597 54 Y HA -0.055 4.494 4.550 -0.001 0.000 0.336 54 Y C 0.621 176.582 175.900 0.102 0.000 1.216 54 Y CA -0.622 57.441 58.100 -0.062 0.000 1.463 54 Y CB 0.251 38.707 38.460 -0.007 0.000 1.303 54 Y HN 0.493 nan 8.280 nan 0.000 0.576 55 D N 3.223 123.466 120.400 -0.263 0.000 2.533 55 D HA -0.086 4.553 4.640 -0.001 0.000 0.236 55 D C 0.943 177.313 176.300 0.117 0.000 1.137 55 D CA 0.417 54.405 54.000 -0.020 0.000 0.867 55 D CB 1.322 42.005 40.800 -0.196 0.000 1.170 55 D HN 0.686 nan 8.370 nan 0.000 0.474 56 S N 2.708 118.553 115.700 0.240 0.000 2.406 56 S HA -0.052 4.417 4.470 -0.001 0.000 0.211 56 S C -1.826 172.851 174.600 0.129 0.000 1.045 56 S CA 0.484 58.802 58.200 0.198 0.000 1.058 56 S CB -0.470 62.789 63.200 0.099 0.000 1.044 56 S HN 0.314 nan 8.310 nan 0.000 0.413 57 P HA 0.288 nan 4.420 nan 0.000 0.282 57 P C -1.096 176.229 177.300 0.040 0.000 1.274 57 P CA -0.193 62.952 63.100 0.076 0.000 0.770 57 P CB 0.598 32.343 31.700 0.075 0.000 0.867 58 D N 1.726 122.157 120.400 0.052 0.000 2.399 58 D HA -0.040 4.599 4.640 -0.001 0.000 0.241 58 D C 1.284 177.589 176.300 0.009 0.000 1.133 58 D CA 0.178 54.193 54.000 0.025 0.000 0.890 58 D CB 0.743 41.607 40.800 0.107 0.000 1.201 58 D HN 0.378 nan 8.370 nan 0.000 0.432 59 E N 1.579 121.773 120.200 -0.010 0.000 2.106 59 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 59 E C 1.418 178.022 176.600 0.006 0.000 0.984 59 E CA 0.995 57.393 56.400 -0.003 0.000 0.806 59 E CB 0.178 29.873 29.700 -0.008 0.000 0.750 59 E HN 0.609 nan 8.360 nan 0.000 0.458 60 E N 0.463 120.672 120.200 0.016 0.000 2.047 60 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 60 E C 2.281 178.880 176.600 -0.001 0.000 0.987 60 E CA 0.826 57.233 56.400 0.013 0.000 0.799 60 E CB -0.184 29.532 29.700 0.026 0.000 0.752 60 E HN 0.349 nan 8.360 nan 0.000 0.449 61 L N 0.980 122.203 121.223 0.001 0.000 2.021 61 L HA -0.250 4.089 4.340 -0.001 0.000 0.215 61 L C 2.434 179.282 176.870 -0.037 0.000 1.074 61 L CA 1.463 56.287 54.840 -0.027 0.000 0.760 61 L CB -0.258 41.791 42.059 -0.016 0.000 0.889 61 L HN 0.306 nan 8.230 nan 0.000 0.433 62 I N -0.318 120.242 120.570 -0.017 0.000 2.226 62 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 62 I C 2.394 178.493 176.117 -0.030 0.000 1.100 62 I CA 1.485 62.771 61.300 -0.023 0.000 1.374 62 I CB -0.426 37.576 38.000 0.002 0.000 1.057 62 I HN 0.332 nan 8.210 nan 0.000 0.413 63 E N 0.981 121.171 120.200 -0.017 0.000 2.118 63 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 63 E C 2.144 178.736 176.600 -0.013 0.000 0.992 63 E CA 1.175 57.568 56.400 -0.013 0.000 0.804 63 E CB -0.057 29.640 29.700 -0.005 0.000 0.741 63 E HN 0.493 nan 8.360 nan 0.000 0.458 64 K N 0.259 120.646 120.400 -0.021 0.000 2.116 64 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 64 K C 2.072 178.662 176.600 -0.016 0.000 1.052 64 K CA 0.572 56.851 56.287 -0.013 0.000 0.952 64 K CB 0.065 32.547 32.500 -0.029 0.000 0.729 64 K HN 0.077 nan 8.250 nan 0.000 0.446 65 I N 1.282 121.803 120.570 -0.082 0.000 2.335 65 I HA -0.227 3.942 4.170 -0.001 0.000 0.251 65 I C 2.087 178.172 176.117 -0.053 0.000 1.129 65 I CA 1.250 62.450 61.300 -0.167 0.000 1.402 65 I CB -0.809 36.987 38.000 -0.340 0.000 1.069 65 I HN 0.080 nan 8.210 nan 0.000 0.424 66 L N 0.709 121.910 121.223 -0.037 0.000 2.044 66 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 66 L C 2.746 179.610 176.870 -0.009 0.000 1.075 66 L CA 1.843 56.661 54.840 -0.037 0.000 0.747 66 L CB -1.045 40.986 42.059 -0.046 0.000 0.903 66 L HN 0.307 nan 8.230 nan 0.000 0.435 67 S N -1.859 113.855 115.700 0.023 0.000 2.507 67 S HA -0.229 4.240 4.470 -0.001 0.000 0.235 67 S C 1.991 176.651 174.600 0.100 0.000 0.988 67 S CA 0.771 58.998 58.200 0.044 0.000 0.944 67 S CB -0.753 62.476 63.200 0.048 0.000 0.762 67 S HN 0.474 nan 8.310 nan 0.000 0.526 68 Y N 1.565 121.855 120.300 -0.017 0.000 2.397 68 Y HA 0.384 4.933 4.550 -0.002 0.000 0.292 68 Y C 1.723 177.635 175.900 0.019 0.000 1.115 68 Y CA 0.325 58.437 58.100 0.020 0.000 1.208 68 Y CB -0.208 38.252 38.460 0.000 0.000 1.046 68 Y HN 0.220 nan 8.280 nan 0.000 0.552 69 L N -0.057 121.117 121.223 -0.082 0.000 2.240 69 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 69 L C 0.623 177.411 176.870 -0.136 0.000 1.106 69 L CA 1.403 56.141 54.840 -0.171 0.000 0.793 69 L CB -0.388 41.606 42.059 -0.109 0.000 0.927 69 L HN 0.187 nan 8.230 nan 0.000 0.446 70 D N 1.709 122.061 120.400 -0.080 0.000 2.812 70 D HA -0.167 4.472 4.640 -0.001 0.000 0.237 70 D C 0.141 176.424 176.300 -0.028 0.000 1.162 70 D CA 0.886 54.861 54.000 -0.041 0.000 0.740 70 D CB -0.126 40.656 40.800 -0.029 0.000 1.000 70 D HN 0.467 nan 8.370 nan 0.000 0.416 71 T N -0.851 113.664 114.554 -0.064 0.000 2.762 71 T HA 0.631 4.980 4.350 -0.001 0.000 0.272 71 T C 0.473 175.171 174.700 -0.004 0.000 0.982 71 T CA 0.204 62.285 62.100 -0.033 0.000 1.013 71 T CB 1.765 70.439 68.868 -0.324 0.000 1.309 71 T HN 0.056 nan 8.240 nan 0.000 0.572 72 D N -1.394 119.077 120.400 0.120 0.000 2.594 72 D HA 0.195 4.834 4.640 -0.001 0.000 0.256 72 D C 0.380 176.808 176.300 0.214 0.000 1.393 72 D CA -0.512 53.565 54.000 0.129 0.000 0.797 72 D CB -0.279 40.604 40.800 0.139 0.000 1.110 72 D HN 0.488 nan 8.370 nan 0.000 0.495 73 F N -0.040 119.923 119.950 0.022 0.000 2.581 73 F HA 0.394 4.920 4.527 -0.002 0.000 0.278 73 F C 0.240 176.060 175.800 0.033 0.000 1.000 73 F CA -0.846 57.171 58.000 0.027 0.000 1.230 73 F CB -0.637 38.381 39.000 0.030 0.000 1.008 73 F HN -0.135 nan 8.300 nan 0.000 0.695 74 L N 2.059 122.851 121.223 -0.718 0.000 2.439 74 L HA 0.699 5.038 4.340 -0.001 0.000 0.269 74 L C 0.276 177.029 176.870 -0.195 0.000 1.179 74 L CA -0.628 53.966 54.840 -0.410 0.000 0.828 74 L CB 0.327 42.042 42.059 -0.573 0.000 1.106 74 L HN 0.418 nan 8.230 nan 0.000 0.467 75 S N 1.348 116.999 115.700 -0.081 0.000 2.998 75 S HA 0.571 5.040 4.470 -0.001 0.000 0.307 75 S C 0.756 175.345 174.600 -0.018 0.000 1.063 75 S CA -0.647 57.530 58.200 -0.038 0.000 0.895 75 S CB 0.794 63.993 63.200 -0.002 0.000 1.362 75 S HN 0.638 nan 8.310 nan 0.000 0.657 76 K N 0.979 121.378 120.400 -0.001 0.000 2.057 76 K HA 0.012 4.331 4.320 -0.001 0.000 0.207 76 K C 1.476 178.093 176.600 0.029 0.000 1.049 76 K CA 1.414 57.706 56.287 0.010 0.000 0.931 76 K CB -0.458 32.049 32.500 0.011 0.000 0.714 76 K HN 0.473 nan 8.250 nan 0.000 0.440 77 N N 1.368 120.089 118.700 0.035 0.000 2.573 77 N HA -0.092 4.647 4.740 -0.001 0.000 0.187 77 N C 0.492 176.049 175.510 0.079 0.000 1.107 77 N CA 0.866 53.949 53.050 0.055 0.000 0.918 77 N CB -0.164 38.355 38.487 0.054 0.000 0.966 77 N HN 0.287 nan 8.380 nan 0.000 0.448 78 N N -0.281 118.458 118.700 0.065 0.000 2.336 78 N HA 0.075 4.814 4.740 -0.001 0.000 0.189 78 N C -0.563 175.007 175.510 0.100 0.000 1.113 78 N CA 0.074 53.176 53.050 0.086 0.000 0.858 78 N CB 0.759 39.269 38.487 0.039 0.000 0.970 78 N HN -0.084 nan 8.380 nan 0.000 0.471 79 V N -0.959 119.012 119.914 0.094 0.000 2.876 79 V HA 0.684 4.803 4.120 -0.001 0.000 0.312 79 V C -0.162 176.014 176.094 0.137 0.000 1.085 79 V CA -0.802 61.566 62.300 0.113 0.000 0.945 79 V CB 1.941 33.806 31.823 0.071 0.000 1.017 79 V HN -0.047 nan 8.190 nan 0.000 0.428 80 S N 1.321 117.126 115.700 0.174 0.000 2.688 80 S HA 0.869 5.338 4.470 -0.001 0.000 0.275 80 S C -1.818 172.933 174.600 0.252 0.000 1.175 80 S CA -0.315 58.017 58.200 0.220 0.000 0.818 80 S CB 2.062 65.462 63.200 0.334 0.000 1.157 80 S HN 0.794 nan 8.310 nan 0.000 0.482 81 V N 0.221 120.312 119.914 0.295 0.000 3.130 81 V HA 0.955 5.074 4.120 -0.001 0.000 0.310 81 V C 0.113 176.394 176.094 0.312 0.000 1.158 81 V CA 0.331 62.803 62.300 0.286 0.000 1.029 81 V CB 1.886 33.842 31.823 0.221 0.000 1.057 81 V HN 1.218 nan 8.190 nan 0.000 0.436 82 G N 0.991 109.947 108.800 0.260 0.000 2.642 82 G HA2 0.319 4.279 3.960 -0.001 0.000 0.293 82 G HA3 0.319 4.279 3.960 -0.001 0.000 0.293 82 G C -0.874 174.111 174.900 0.142 0.000 1.341 82 G CA -0.761 44.473 45.100 0.224 0.000 0.916 82 G HN 0.788 nan 8.290 nan 0.000 0.474 83 N N 0.742 119.494 118.700 0.086 0.000 2.819 83 N HA 0.398 5.137 4.740 -0.001 0.000 0.284 83 N C 0.636 176.171 175.510 0.041 0.000 1.196 83 N CA 0.614 53.692 53.050 0.047 0.000 1.114 83 N CB -0.368 38.120 38.487 0.003 0.000 1.437 83 N HN 1.209 nan 8.380 nan 0.000 0.518 84 G N 0.980 109.825 108.800 0.075 0.000 2.722 84 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.686 84 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.686 84 G C 0.723 175.664 174.900 0.069 0.000 1.282 84 G CA -0.409 44.735 45.100 0.073 0.000 0.817 84 G HN 0.619 nan 8.290 nan 0.000 0.605 85 A N 0.998 123.846 122.820 0.048 0.000 1.927 85 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 85 A C 2.160 179.775 177.584 0.051 0.000 1.185 85 A CA 2.777 54.826 52.037 0.020 0.000 0.639 85 A CB -0.564 18.402 19.000 -0.056 0.000 0.820 85 A HN 0.930 nan 8.150 nan 0.000 0.451 86 D N -0.603 119.833 120.400 0.060 0.000 2.177 86 D HA -0.224 4.415 4.640 -0.001 0.000 0.189 86 D C 1.828 178.096 176.300 -0.053 0.000 1.002 86 D CA 1.661 55.692 54.000 0.053 0.000 0.845 86 D CB -0.592 40.258 40.800 0.084 0.000 0.960 86 D HN 0.692 nan 8.370 nan 0.000 0.447 87 E N -0.006 120.155 120.200 -0.065 0.000 2.187 87 E HA -0.208 4.141 4.350 -0.001 0.000 0.199 87 E C 2.241 178.914 176.600 0.122 0.000 1.004 87 E CA 0.753 57.118 56.400 -0.057 0.000 0.813 87 E CB -0.157 29.516 29.700 -0.046 0.000 0.736 87 E HN 0.340 nan 8.360 nan 0.000 0.468 88 I N 0.487 121.155 120.570 0.163 0.000 2.142 88 I HA -0.301 3.868 4.170 -0.001 0.000 0.240 88 I C 2.442 178.717 176.117 0.263 0.000 1.078 88 I CA 0.996 62.447 61.300 0.251 0.000 1.343 88 I CB -0.305 37.780 38.000 0.141 0.000 1.046 88 I HN 0.148 nan 8.210 nan 0.000 0.405 89 I N -0.176 120.512 120.570 0.196 0.000 2.163 89 I HA -0.361 3.808 4.170 -0.001 0.000 0.243 89 I C 2.686 178.880 176.117 0.129 0.000 1.085 89 I CA 1.761 63.167 61.300 0.178 0.000 1.347 89 I CB -0.609 37.463 38.000 0.120 0.000 1.044 89 I HN 0.196 nan 8.210 nan 0.000 0.408 90 Y N 1.877 122.086 120.300 -0.151 0.000 2.151 90 Y HA -0.185 4.364 4.550 -0.002 0.000 0.284 90 Y C 1.510 177.396 175.900 -0.023 0.000 1.166 90 Y CA 1.195 59.164 58.100 -0.219 0.000 1.163 90 Y CB -0.300 37.898 38.460 -0.435 0.000 0.974 90 Y HN 0.040 nan 8.280 nan 0.000 0.511 97 D N 1.066 121.620 120.400 0.257 0.000 2.104 97 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 97 D C 0.483 176.880 176.300 0.162 0.000 0.994 97 D CA 1.495 55.591 54.000 0.160 0.000 0.830 97 D CB 0.304 41.179 40.800 0.125 0.000 0.959 97 D HN 0.508 nan 8.370 nan 0.000 0.452 98 R N -0.319 120.287 120.500 0.177 0.000 2.673 98 R HA 0.338 4.678 4.340 -0.001 0.000 0.281 98 R C -1.501 174.896 176.300 0.162 0.000 0.991 98 R CA -0.570 55.623 56.100 0.154 0.000 0.896 98 R CB 1.990 32.345 30.300 0.091 0.000 1.201 98 R HN -0.179 nan 8.270 nan 0.000 0.457 99 S N 1.953 117.804 115.700 0.253 0.000 2.489 99 S HA 0.514 4.983 4.470 -0.001 0.000 0.291 99 S C -0.993 173.787 174.600 0.301 0.000 1.151 99 S CA -0.576 57.830 58.200 0.344 0.000 1.082 99 S CB 1.718 65.251 63.200 0.556 0.000 1.019 99 S HN 0.341 nan 8.310 nan 0.000 0.492 100 V N 5.082 125.117 119.914 0.202 0.000 2.482 100 V HA 0.615 4.734 4.120 -0.001 0.000 0.295 100 V C -1.014 174.981 176.094 -0.164 0.000 1.026 100 V CA -0.727 61.529 62.300 -0.074 0.000 0.856 100 V CB 0.549 32.291 31.823 -0.133 0.000 1.001 100 V HN 0.807 nan 8.190 nan 0.000 0.424 101 F N 2.233 121.922 119.950 -0.436 0.000 2.691 101 F HA 0.912 5.438 4.527 -0.002 0.000 0.334 101 F C -1.106 174.246 175.800 -0.747 0.000 1.107 101 F CA -2.423 55.176 58.000 -0.669 0.000 0.991 101 F CB 1.136 40.048 39.000 -0.147 0.000 1.400 101 F HN 0.207 nan 8.300 nan 0.000 0.503 102 F N 1.583 121.724 119.950 0.318 0.000 2.646 102 F HA 0.458 4.984 4.527 -0.001 0.000 0.364 102 F C -2.687 173.242 175.800 0.215 0.000 1.137 102 F CA -2.771 55.340 58.000 0.185 0.000 1.085 102 F CB 0.855 39.934 39.000 0.132 0.000 1.331 102 F HN 0.132 nan 8.300 nan 0.000 0.472 103 P HA 0.037 nan 4.420 nan 0.000 0.265 103 P C -2.648 174.771 177.300 0.197 0.000 1.187 103 P CA -0.912 62.322 63.100 0.222 0.000 0.766 103 P CB 0.547 32.345 31.700 0.163 0.000 0.820 104 P HA 0.141 nan 4.420 nan 0.000 0.287 104 P C -0.304 177.017 177.300 0.036 0.000 1.294 104 P CA 0.124 63.223 63.100 -0.002 0.000 0.776 104 P CB 0.778 32.391 31.700 -0.145 0.000 0.889 105 T N 0.909 115.496 114.554 0.056 0.000 2.573 105 T HA 0.240 4.590 4.350 -0.001 0.000 0.259 105 T C -0.452 174.225 174.700 -0.039 0.000 0.886 105 T CA -0.653 61.526 62.100 0.132 0.000 1.110 105 T CB -0.102 68.998 68.868 0.388 0.000 1.421 105 T HN 0.179 nan 8.240 nan 0.000 0.523 106 Y N 1.961 122.089 120.300 -0.287 0.000 2.713 106 Y HA 0.279 4.828 4.550 -0.002 0.000 0.341 106 Y C 1.924 177.522 175.900 -0.502 0.000 1.167 106 Y CA -0.260 57.509 58.100 -0.553 0.000 1.503 106 Y CB 0.244 38.025 38.460 -1.133 0.000 1.199 106 Y HN 0.764 nan 8.280 nan 0.000 0.525 107 S N 3.293 118.646 115.700 -0.580 0.000 2.444 107 S HA -0.233 4.236 4.470 -0.001 0.000 0.244 107 S C 1.716 175.871 174.600 -0.742 0.000 1.025 107 S CA 1.965 59.875 58.200 -0.484 0.000 0.995 107 S CB -0.444 62.621 63.200 -0.224 0.000 0.781 107 S HN 0.881 nan 8.310 nan 0.000 0.496 108 C N 0.546 119.016 119.300 -1.383 0.000 2.594 108 C HA 0.272 4.731 4.460 -0.001 0.000 0.265 108 C C 1.896 176.398 174.990 -0.814 0.000 1.351 108 C CA -0.628 57.622 59.018 -1.279 0.000 1.744 108 C CB -1.683 25.155 27.740 -1.504 0.000 1.890 108 C HN 0.659 nan 8.230 nan 0.000 0.551 109 Y N 1.455 121.346 120.300 -0.682 0.000 2.181 109 Y HA -0.130 4.419 4.550 -0.002 0.000 0.288 109 Y C 2.657 178.000 175.900 -0.929 0.000 1.146 109 Y CA 1.195 58.734 58.100 -0.935 0.000 1.164 109 Y CB -0.813 36.767 38.460 -1.467 0.000 0.982 109 Y HN 0.321 nan 8.280 nan 0.000 0.515 110 R N 0.392 120.654 120.500 -0.397 0.000 2.062 110 R HA -0.110 4.229 4.340 -0.001 0.000 0.231 110 R C 2.192 178.272 176.300 -0.365 0.000 1.136 110 R CA 1.612 57.564 56.100 -0.247 0.000 0.948 110 R CB -0.483 29.799 30.300 -0.031 0.000 0.845 110 R HN 0.277 nan 8.270 nan 0.000 0.430 111 I N 0.512 120.859 120.570 -0.372 0.000 2.163 111 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 111 I C 1.966 177.949 176.117 -0.223 0.000 1.085 111 I CA 1.251 62.354 61.300 -0.329 0.000 1.347 111 I CB -0.345 37.382 38.000 -0.455 0.000 1.044 111 I HN 0.135 nan 8.210 nan 0.000 0.408 112 F N 1.123 120.969 119.950 -0.174 0.000 2.113 112 F HA -0.141 4.386 4.527 -0.001 0.000 0.297 112 F C 2.705 178.371 175.800 -0.223 0.000 1.103 112 F CA 0.976 58.886 58.000 -0.150 0.000 1.248 112 F CB -1.462 37.476 39.000 -0.104 0.000 0.999 112 F HN -0.001 nan 8.300 nan 0.000 0.475 113 A N -0.037 122.733 122.820 -0.083 0.000 1.892 113 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 113 A C 2.321 179.883 177.584 -0.036 0.000 1.188 113 A CA 2.318 54.299 52.037 -0.094 0.000 0.631 113 A CB -0.951 17.931 19.000 -0.198 0.000 0.822 113 A HN 0.383 nan 8.150 nan 0.000 0.447 114 K N -0.607 119.733 120.400 -0.099 0.000 2.057 114 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 114 K C 2.166 178.795 176.600 0.049 0.000 1.049 114 K CA 1.219 57.534 56.287 0.046 0.000 0.931 114 K CB -0.331 32.187 32.500 0.029 0.000 0.714 114 K HN 0.383 nan 8.250 nan 0.000 0.440 115 A N 0.499 123.337 122.820 0.028 0.000 1.873 115 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 115 A C 2.179 179.760 177.584 -0.005 0.000 1.186 115 A CA 1.540 53.608 52.037 0.051 0.000 0.616 115 A CB -0.578 18.503 19.000 0.135 0.000 0.823 115 A HN 0.170 nan 8.150 nan 0.000 0.442 116 V N -0.671 119.178 119.914 -0.109 0.000 2.759 116 V HA 0.111 4.230 4.120 -0.001 0.000 0.256 116 V C 1.745 177.815 176.094 -0.041 0.000 1.080 116 V CA 1.329 63.522 62.300 -0.178 0.000 1.101 116 V CB -1.217 30.416 31.823 -0.316 0.000 0.698 116 V HN 1.270 nan 8.190 nan 0.000 0.477 117 G N -0.086 108.726 108.800 0.019 0.000 2.203 117 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.231 117 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.231 117 G C -0.006 174.948 174.900 0.091 0.000 1.058 117 G CA 0.112 45.251 45.100 0.065 0.000 0.781 117 G HN 1.014 nan 8.290 nan 0.000 0.496 118 A N -0.420 122.477 122.820 0.129 0.000 2.282 118 A HA 0.828 5.147 4.320 -0.001 0.000 0.319 118 A C 0.445 178.191 177.584 0.270 0.000 1.121 118 A CA -0.239 51.902 52.037 0.173 0.000 0.836 118 A CB 0.909 20.014 19.000 0.176 0.000 1.146 118 A HN 0.570 nan 8.150 nan 0.000 0.494 119 K N 1.192 121.724 120.400 0.220 0.000 2.285 119 K HA 0.485 4.804 4.320 -0.001 0.000 0.286 119 K C -1.136 175.624 176.600 0.268 0.000 1.072 119 K CA -0.084 56.311 56.287 0.181 0.000 0.913 119 K CB 0.126 32.676 32.500 0.084 0.000 1.067 119 K HN 0.562 nan 8.250 nan 0.000 0.479 120 F N 2.760 122.744 119.950 0.056 0.000 2.579 120 F HA 0.624 5.150 4.527 -0.002 0.000 0.324 120 F C -1.513 174.209 175.800 -0.131 0.000 1.058 120 F CA -1.405 56.597 58.000 0.004 0.000 0.944 120 F CB 1.126 40.187 39.000 0.103 0.000 1.245 120 F HN 0.143 nan 8.300 nan 0.000 0.477 121 L N 2.503 123.632 121.223 -0.156 0.000 2.441 121 L HA 0.450 4.789 4.340 -0.001 0.000 0.270 121 L C -1.459 175.225 176.870 -0.311 0.000 0.973 121 L CA -0.270 54.425 54.840 -0.241 0.000 0.842 121 L CB 1.979 43.956 42.059 -0.137 0.000 1.239 121 L HN 0.915 nan 8.230 nan 0.000 0.406 122 E N 4.689 124.747 120.200 -0.237 0.000 2.055 122 E HA 0.349 4.698 4.350 -0.001 0.000 0.274 122 E C -0.808 175.789 176.600 -0.004 0.000 0.949 122 E CA -0.471 55.816 56.400 -0.188 0.000 0.775 122 E CB 2.221 31.874 29.700 -0.078 0.000 1.097 122 E HN 0.321 nan 8.360 nan 0.000 0.404 123 V N 5.674 125.670 119.914 0.136 0.000 2.311 123 V HA 0.209 4.328 4.120 -0.001 0.000 0.275 123 V C -2.153 174.097 176.094 0.261 0.000 1.022 123 V CA -2.291 60.137 62.300 0.213 0.000 0.830 123 V CB 0.778 32.767 31.823 0.276 0.000 1.012 123 V HN 0.540 nan 8.190 nan 0.000 0.452 124 P HA -0.033 nan 4.420 nan 0.000 0.264 124 P C 0.123 177.487 177.300 0.107 0.000 1.173 124 P CA 0.347 63.528 63.100 0.135 0.000 0.761 124 P CB 0.487 32.236 31.700 0.082 0.000 0.794 125 L N 2.104 123.407 121.223 0.134 0.000 2.467 125 L HA 0.079 4.418 4.340 -0.001 0.000 0.270 125 L C 1.686 178.582 176.870 0.043 0.000 1.205 125 L CA -0.057 54.838 54.840 0.092 0.000 0.828 125 L CB 0.098 42.262 42.059 0.176 0.000 1.101 125 L HN 0.503 nan 8.230 nan 0.000 0.479 126 T N -0.340 114.220 114.554 0.010 0.000 2.589 126 T HA -0.048 4.301 4.350 -0.001 0.000 0.342 126 T C 1.018 175.721 174.700 0.005 0.000 1.044 126 T CA 0.108 62.207 62.100 -0.002 0.000 1.020 126 T CB 0.240 69.100 68.868 -0.013 0.000 1.070 126 T HN 0.751 nan 8.240 nan 0.000 0.524 127 K N -0.060 120.336 120.400 -0.007 0.000 2.439 127 K HA 0.024 4.343 4.320 -0.001 0.000 0.197 127 K C 0.251 176.840 176.600 -0.019 0.000 1.041 127 K CA 0.910 57.187 56.287 -0.017 0.000 0.970 127 K CB 0.036 32.523 32.500 -0.022 0.000 0.773 127 K HN 0.553 nan 8.250 nan 0.000 0.479 128 D N 1.345 121.737 120.400 -0.014 0.000 2.593 128 D HA 0.197 4.836 4.640 -0.001 0.000 0.241 128 D C 0.573 176.835 176.300 -0.063 0.000 1.257 128 D CA -0.175 53.812 54.000 -0.022 0.000 0.828 128 D CB 0.419 41.211 40.800 -0.014 0.000 1.049 128 D HN 0.106 nan 8.370 nan 0.000 0.490 129 L N -0.826 120.364 121.223 -0.054 0.000 5.198 129 L HA -0.278 4.061 4.340 -0.001 0.000 0.414 129 L C 0.711 177.627 176.870 0.076 0.000 0.922 129 L CA 1.196 55.971 54.840 -0.108 0.000 1.585 129 L CB -1.157 40.524 42.059 -0.630 0.000 1.671 129 L HN 0.212 nan 8.230 nan 0.000 0.621 130 R N 1.045 121.587 120.500 0.069 0.000 2.811 130 R HA 0.251 4.590 4.340 -0.001 0.000 0.265 130 R C 0.349 176.688 176.300 0.065 0.000 1.026 130 R CA -0.104 56.075 56.100 0.132 0.000 1.142 130 R CB 0.371 30.697 30.300 0.044 0.000 1.027 130 R HN 0.180 nan 8.270 nan 0.000 0.465 131 I N 4.189 124.738 120.570 -0.035 0.000 2.533 131 I HA 0.019 4.188 4.170 -0.001 0.000 0.284 131 I C -1.482 174.410 176.117 -0.374 0.000 1.109 131 I CA -1.428 59.635 61.300 -0.395 0.000 1.412 131 I CB 0.498 38.206 38.000 -0.487 0.000 1.396 131 I HN 0.286 nan 8.210 nan 0.000 0.543 132 P HA 0.058 nan 4.420 nan 0.000 0.300 132 P C -0.724 176.438 177.300 -0.230 0.000 1.294 132 P CA -0.073 62.859 63.100 -0.281 0.000 0.757 132 P CB 0.451 32.009 31.700 -0.237 0.000 1.377 133 E N -0.675 119.449 120.200 -0.127 0.000 2.246 133 E HA 0.540 4.890 4.350 -0.001 0.000 0.266 133 E C -1.125 175.455 176.600 -0.034 0.000 0.880 133 E CA -0.452 55.900 56.400 -0.079 0.000 0.762 133 E CB 1.796 31.462 29.700 -0.058 0.000 1.180 133 E HN 0.253 nan 8.360 nan 0.000 0.416 134 V N 0.062 119.969 119.914 -0.011 0.000 3.264 134 V HA 0.422 4.541 4.120 -0.001 0.000 0.294 134 V C 1.106 177.208 176.094 0.014 0.000 1.429 134 V CA -1.068 61.241 62.300 0.015 0.000 1.053 134 V CB 1.464 33.320 31.823 0.056 0.000 1.128 134 V HN 0.424 nan 8.190 nan 0.000 0.452 135 N N 0.485 119.191 118.700 0.011 0.000 2.067 135 N HA -0.182 4.557 4.740 -0.001 0.000 0.181 135 N C 0.650 176.164 175.510 0.007 0.000 0.943 135 N CA 2.356 55.410 53.050 0.006 0.000 0.885 135 N CB -0.522 37.968 38.487 0.006 0.000 1.036 135 N HN 1.340 nan 8.380 nan 0.000 0.799 136 V N -0.681 119.240 119.914 0.012 0.000 3.726 136 V HA -0.016 4.103 4.120 -0.001 0.000 0.523 136 V C 0.570 176.661 176.094 -0.004 0.000 0.682 136 V CA 1.186 63.490 62.300 0.006 0.000 2.072 136 V CB -1.270 30.562 31.823 0.016 0.000 2.478 136 V HN 0.930 nan 8.190 nan 0.000 0.514 137 G N 3.160 111.960 108.800 0.000 0.000 2.488 137 G HA2 0.556 4.516 3.960 -0.001 0.000 0.301 137 G HA3 0.556 4.516 3.960 -0.001 0.000 0.301 137 G C -0.720 174.198 174.900 0.030 0.000 1.339 137 G CA -0.162 44.942 45.100 0.006 0.000 0.803 137 G HN 1.043 nan 8.290 nan 0.000 0.482 138 E N -0.722 119.507 120.200 0.048 0.000 2.598 138 E HA 0.259 4.608 4.350 -0.001 0.000 0.273 138 E C 1.495 178.164 176.600 0.115 0.000 1.029 138 E CA 1.877 58.334 56.400 0.095 0.000 0.985 138 E CB 0.009 29.764 29.700 0.090 0.000 0.988 138 E HN 1.983 nan 8.360 nan 0.000 0.460 139 G N 3.185 112.098 108.800 0.189 0.000 2.225 139 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.254 139 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.254 139 G C -0.190 174.850 174.900 0.234 0.000 0.988 139 G CA 0.374 45.598 45.100 0.206 0.000 0.625 139 G HN 0.636 nan 8.290 nan 0.000 0.527 140 D N -0.536 119.945 120.400 0.135 0.000 2.299 140 D HA 0.617 5.256 4.640 -0.001 0.000 0.243 140 D C -0.346 175.780 176.300 -0.290 0.000 0.982 140 D CA -0.162 53.838 54.000 -0.000 0.000 0.924 140 D CB 2.402 43.189 40.800 -0.021 0.000 1.238 140 D HN 0.451 nan 8.370 nan 0.000 0.484 141 V N 1.253 120.890 119.914 -0.461 0.000 2.483 141 V HA 0.424 4.543 4.120 -0.001 0.000 0.297 141 V C -1.266 174.521 176.094 -0.511 0.000 1.027 141 V CA -0.590 61.219 62.300 -0.818 0.000 0.855 141 V CB 1.663 32.724 31.823 -1.270 0.000 0.995 141 V HN 0.266 nan 8.190 nan 0.000 0.424 142 V N 8.228 127.847 119.914 -0.491 0.000 2.350 142 V HA 0.586 4.705 4.120 -0.001 0.000 0.285 142 V C -0.781 175.051 176.094 -0.436 0.000 1.014 142 V CA -0.413 61.675 62.300 -0.354 0.000 0.831 142 V CB 1.152 32.862 31.823 -0.188 0.000 1.000 142 V HN 0.756 nan 8.190 nan 0.000 0.433 143 F N 7.886 127.656 119.950 -0.300 0.000 2.466 143 F HA 0.482 5.008 4.527 -0.002 0.000 0.363 143 F C 0.482 176.167 175.800 -0.192 0.000 1.109 143 F CA -0.389 57.375 58.000 -0.393 0.000 1.161 143 F CB 0.771 39.153 39.000 -1.030 0.000 1.117 143 F HN 0.277 nan 8.300 nan 0.000 0.539 144 I N 6.297 126.920 120.570 0.089 0.000 2.555 144 I HA 0.192 4.361 4.170 -0.001 0.000 0.275 144 I C -2.470 173.814 176.117 0.280 0.000 1.082 144 I CA -3.121 58.270 61.300 0.151 0.000 1.167 144 I CB 0.634 38.636 38.000 0.004 0.000 1.312 144 I HN 0.249 nan 8.210 nan 0.000 0.493 145 P HA 0.094 nan 4.420 nan 0.000 0.269 145 P C -0.372 177.150 177.300 0.370 0.000 1.263 145 P CA 0.071 63.389 63.100 0.363 0.000 0.813 145 P CB 0.505 32.421 31.700 0.360 0.000 0.868 146 N N 4.856 123.717 118.700 0.269 0.000 2.483 146 N HA 0.363 5.103 4.740 -0.001 0.000 0.267 146 N C -2.751 172.764 175.510 0.008 0.000 0.998 146 N CA -2.739 50.414 53.050 0.172 0.000 0.918 146 N CB 0.877 39.527 38.487 0.272 0.000 1.215 146 N HN 0.073 nan 8.380 nan 0.000 0.500 147 P HA 0.032 nan 4.420 nan 0.000 0.262 147 P C -0.533 176.788 177.300 0.035 0.000 1.182 147 P CA 0.021 63.050 63.100 -0.118 0.000 0.761 147 P CB 0.338 31.990 31.700 -0.080 0.000 0.795 148 N N 2.942 121.520 118.700 -0.203 0.000 2.381 148 N HA 0.005 4.744 4.740 -0.001 0.000 0.241 148 N C -0.104 175.466 175.510 0.099 0.000 1.279 148 N CA 0.140 53.177 53.050 -0.023 0.000 0.896 148 N CB 0.238 38.548 38.487 -0.296 0.000 1.118 148 N HN 0.285 nan 8.380 nan 0.000 0.438 149 N N 1.190 119.970 118.700 0.132 0.000 2.372 149 N HA 0.373 5.112 4.740 -0.001 0.000 0.291 149 N C -2.479 172.928 175.510 -0.172 0.000 1.024 149 N CA -1.924 51.146 53.050 0.033 0.000 0.873 149 N CB 2.052 40.631 38.487 0.153 0.000 1.206 149 N HN 0.448 nan 8.380 nan 0.000 0.486 150 P HA 0.149 nan 4.420 nan 0.000 0.280 150 P C 0.779 177.839 177.300 -0.400 0.000 1.431 150 P CA 0.129 62.941 63.100 -0.480 0.000 1.058 150 P CB 0.244 31.579 31.700 -0.608 0.000 1.521 151 T N -4.110 110.236 114.554 -0.346 0.000 2.904 151 T HA 0.110 4.459 4.350 -0.001 0.000 0.267 151 T C 1.799 176.542 174.700 0.071 0.000 1.059 151 T CA 1.506 63.476 62.100 -0.217 0.000 1.137 151 T CB -1.206 67.670 68.868 0.014 0.000 0.879 151 T HN 0.185 nan 8.240 nan 0.000 0.467 152 G N 2.242 111.094 108.800 0.088 0.000 2.205 152 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.261 152 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.261 152 G C 0.201 174.972 174.900 -0.215 0.000 0.980 152 G CA 0.363 45.410 45.100 -0.088 0.000 0.632 152 G HN 1.207 nan 8.290 nan 0.000 0.533 153 H N -0.079 118.871 119.070 -0.200 0.000 2.730 153 H HA 0.524 5.079 4.556 -0.001 0.000 0.376 153 H C 0.293 175.406 175.328 -0.358 0.000 1.299 153 H CA 0.431 56.334 56.048 -0.242 0.000 1.447 153 H CB 1.200 30.829 29.762 -0.222 0.000 1.493 153 H HN 0.903 nan 8.280 nan 0.000 0.619 154 V N 0.349 120.074 119.914 -0.315 0.000 2.409 154 V HA 0.363 4.482 4.120 -0.001 0.000 0.291 154 V C -0.491 175.511 176.094 -0.154 0.000 1.020 154 V CA -1.075 60.997 62.300 -0.380 0.000 0.848 154 V CB 0.189 31.819 31.823 -0.322 0.000 0.990 154 V HN 0.549 nan 8.190 nan 0.000 0.430 155 F N 2.148 122.137 119.950 0.065 0.000 2.529 155 F HA 0.379 4.905 4.527 -0.001 0.000 0.365 155 F C 0.976 176.926 175.800 0.250 0.000 1.102 155 F CA 0.196 58.311 58.000 0.192 0.000 1.271 155 F CB 0.630 39.742 39.000 0.186 0.000 1.120 155 F HN 0.634 nan 8.300 nan 0.000 0.579 156 E N 3.041 123.459 120.200 0.362 0.000 2.316 156 E HA 0.064 4.413 4.350 -0.001 0.000 0.275 156 E C 1.127 177.801 176.600 0.124 0.000 1.029 156 E CA -0.242 56.299 56.400 0.235 0.000 0.871 156 E CB 0.636 30.428 29.700 0.153 0.000 1.022 156 E HN 0.513 nan 8.360 nan 0.000 0.418 157 R N 3.900 124.315 120.500 -0.142 0.000 2.276 157 R HA -0.210 4.129 4.340 -0.001 0.000 0.243 157 R C 0.612 176.880 176.300 -0.053 0.000 1.161 157 R CA 1.253 57.080 56.100 -0.455 0.000 1.007 157 R CB -0.309 29.432 30.300 -0.932 0.000 0.867 157 R HN 0.444 nan 8.270 nan 0.000 0.472 158 E N 1.905 122.100 120.200 -0.008 0.000 2.077 158 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 158 E C 1.751 178.345 176.600 -0.011 0.000 0.989 158 E CA 1.292 57.699 56.400 0.012 0.000 0.800 158 E CB -0.237 29.477 29.700 0.023 0.000 0.746 158 E HN 0.622 nan 8.360 nan 0.000 0.452 159 E N 0.316 120.524 120.200 0.014 0.000 2.051 159 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 159 E C 2.102 178.661 176.600 -0.069 0.000 0.991 159 E CA 0.807 57.203 56.400 -0.008 0.000 0.799 159 E CB -0.166 29.574 29.700 0.067 0.000 0.748 159 E HN 0.151 nan 8.360 nan 0.000 0.449 160 I N 1.451 121.996 120.570 -0.042 0.000 2.361 160 I HA -0.215 3.954 4.170 -0.001 0.000 0.251 160 I C 2.108 178.034 176.117 -0.319 0.000 1.133 160 I CA 1.249 62.486 61.300 -0.105 0.000 1.413 160 I CB -0.285 37.761 38.000 0.077 0.000 1.073 160 I HN 0.054 nan 8.210 nan 0.000 0.424 161 E N 0.083 120.078 120.200 -0.342 0.000 2.072 161 E HA -0.255 4.094 4.350 -0.001 0.000 0.191 161 E C 2.263 178.662 176.600 -0.335 0.000 0.985 161 E CA 0.718 56.816 56.400 -0.504 0.000 0.801 161 E CB -0.045 29.481 29.700 -0.292 0.000 0.750 161 E HN 0.232 nan 8.360 nan 0.000 0.452 162 R N 1.051 121.433 120.500 -0.198 0.000 2.112 162 R HA -0.187 4.152 4.340 -0.001 0.000 0.242 162 R C 2.089 178.288 176.300 -0.168 0.000 1.137 162 R CA 1.594 57.609 56.100 -0.142 0.000 0.944 162 R CB -0.402 29.834 30.300 -0.106 0.000 0.857 162 R HN 0.141 nan 8.270 nan 0.000 0.435 163 I N 0.422 120.876 120.570 -0.193 0.000 2.353 163 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 163 I C 2.237 178.192 176.117 -0.270 0.000 1.119 163 I CA 1.075 62.266 61.300 -0.182 0.000 1.417 163 I CB -0.989 36.926 38.000 -0.141 0.000 1.078 163 I HN 0.240 nan 8.210 nan 0.000 0.421 164 L N 0.636 121.592 121.223 -0.445 0.000 2.012 164 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 164 L C 2.518 179.153 176.870 -0.391 0.000 1.073 164 L CA 1.512 55.969 54.840 -0.639 0.000 0.748 164 L CB -0.616 40.606 42.059 -1.395 0.000 0.891 164 L HN 0.184 nan 8.230 nan 0.000 0.431 165 K N -0.376 119.853 120.400 -0.285 0.000 2.211 165 K HA -0.169 4.151 4.320 -0.001 0.000 0.204 165 K C 1.935 178.503 176.600 -0.054 0.000 1.047 165 K CA 1.795 58.045 56.287 -0.062 0.000 0.935 165 K CB -0.370 32.103 32.500 -0.045 0.000 0.728 165 K HN 0.509 nan 8.250 nan 0.000 0.452 166 T N -2.663 111.836 114.554 -0.090 0.000 3.098 166 T HA 0.034 4.383 4.350 -0.001 0.000 0.266 166 T C 1.536 176.213 174.700 -0.039 0.000 1.145 166 T CA 0.834 62.900 62.100 -0.056 0.000 1.092 166 T CB -0.102 68.731 68.868 -0.059 0.000 0.908 166 T HN 0.397 nan 8.240 nan 0.000 0.526 167 G N 1.084 109.854 108.800 -0.050 0.000 2.205 167 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.261 167 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.261 167 G C 0.414 175.304 174.900 -0.017 0.000 0.980 167 G CA 0.031 45.120 45.100 -0.017 0.000 0.632 167 G HN 1.243 nan 8.290 nan 0.000 0.533 168 A N -0.307 122.483 122.820 -0.051 0.000 2.386 168 A HA 0.623 4.943 4.320 -0.001 0.000 0.246 168 A C -0.050 177.471 177.584 -0.106 0.000 1.089 168 A CA 0.020 52.030 52.037 -0.044 0.000 0.790 168 A CB 0.330 19.288 19.000 -0.071 0.000 1.042 168 A HN 1.099 nan 8.150 nan 0.000 0.497 169 F N 1.636 121.447 119.950 -0.232 0.000 2.424 169 F HA 0.442 4.968 4.527 -0.001 0.000 0.356 169 F C 0.055 175.587 175.800 -0.448 0.000 1.110 169 F CA -0.001 57.804 58.000 -0.324 0.000 1.161 169 F CB 1.002 39.750 39.000 -0.420 0.000 1.115 169 F HN 0.254 nan 8.300 nan 0.000 0.507 170 V N 5.857 125.429 119.914 -0.571 0.000 2.407 170 V HA 0.554 4.674 4.120 -0.001 0.000 0.278 170 V C 0.088 175.990 176.094 -0.319 0.000 1.037 170 V CA -0.695 61.362 62.300 -0.404 0.000 0.900 170 V CB 1.123 32.715 31.823 -0.385 0.000 0.983 170 V HN 0.880 nan 8.190 nan 0.000 0.459 171 A N 6.284 128.913 122.820 -0.318 0.000 2.654 171 A HA 0.548 4.867 4.320 -0.001 0.000 0.345 171 A C -0.256 177.274 177.584 -0.090 0.000 1.368 171 A CA -0.411 51.479 52.037 -0.245 0.000 0.895 171 A CB -0.084 18.562 19.000 -0.591 0.000 1.143 171 A HN 0.833 nan 8.150 nan 0.000 0.490 172 L N 2.248 123.451 121.223 -0.033 0.000 2.565 172 L HA 0.039 4.378 4.340 -0.001 0.000 0.275 172 L C 0.198 177.105 176.870 0.062 0.000 1.137 172 L CA -0.139 54.730 54.840 0.047 0.000 0.915 172 L CB 0.438 42.541 42.059 0.073 0.000 1.232 172 L HN 0.612 nan 8.230 nan 0.000 0.473 173 D N 5.066 125.540 120.400 0.124 0.000 2.608 173 D HA -0.015 4.624 4.640 -0.001 0.000 0.224 173 D C 0.398 176.715 176.300 0.028 0.000 1.123 173 D CA -0.089 53.970 54.000 0.100 0.000 1.030 173 D CB 0.254 41.185 40.800 0.218 0.000 1.093 173 D HN 0.508 nan 8.370 nan 0.000 0.497 174 E N 1.198 121.390 120.200 -0.013 0.000 2.975 174 E HA 0.035 4.385 4.350 -0.001 0.000 0.301 174 E C 1.289 177.856 176.600 -0.056 0.000 1.554 174 E CA -0.304 56.091 56.400 -0.008 0.000 1.716 174 E CB 0.230 29.914 29.700 -0.027 0.000 1.365 174 E HN 0.406 nan 8.360 nan 0.000 0.469 175 A N 0.187 122.908 122.820 -0.164 0.000 2.067 175 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 175 A C 0.935 178.259 177.584 -0.433 0.000 1.158 175 A CA 0.961 52.777 52.037 -0.368 0.000 0.661 175 A CB -0.096 18.553 19.000 -0.585 0.000 0.801 175 A HN 0.374 nan 8.150 nan 0.000 0.452 176 Y N -2.429 117.961 120.300 0.151 0.000 2.636 176 Y HA 0.179 4.728 4.550 -0.001 0.000 0.260 176 Y C 1.293 177.293 175.900 0.166 0.000 1.177 176 Y CA -1.200 57.046 58.100 0.244 0.000 1.209 176 Y CB -0.946 37.667 38.460 0.256 0.000 1.166 176 Y HN 0.483 nan 8.280 nan 0.000 0.531 177 Y N 1.650 121.998 120.300 0.079 0.000 2.002 177 Y HA -0.394 4.155 4.550 -0.001 0.000 0.268 177 Y C 1.897 177.799 175.900 0.003 0.000 1.177 177 Y CA 2.418 60.540 58.100 0.037 0.000 1.111 177 Y CB -0.038 38.405 38.460 -0.029 0.000 0.952 177 Y HN 0.101 nan 8.280 nan 0.000 0.491 178 E N 0.050 119.986 120.200 -0.440 0.000 2.208 178 E HA -0.232 4.117 4.350 -0.001 0.000 0.202 178 E C 1.648 177.872 176.600 -0.627 0.000 1.014 178 E CA 2.097 58.099 56.400 -0.663 0.000 0.819 178 E CB -0.576 28.777 29.700 -0.578 0.000 0.735 178 E HN 0.640 nan 8.360 nan 0.000 0.469 179 F N -1.126 118.764 119.950 -0.100 0.000 2.615 179 F HA 0.063 4.589 4.527 -0.002 0.000 0.297 179 F C 1.359 177.102 175.800 -0.094 0.000 1.124 179 F CA 0.622 58.574 58.000 -0.080 0.000 1.451 179 F CB 0.009 38.983 39.000 -0.044 0.000 1.103 179 F HN 0.036 nan 8.300 nan 0.000 0.569 180 H N -0.336 118.684 119.070 -0.083 0.000 2.469 180 H HA 0.341 4.896 4.556 -0.001 0.000 0.342 180 H C 1.125 176.330 175.328 -0.204 0.000 1.115 180 H CA 0.055 56.037 56.048 -0.109 0.000 1.204 180 H CB 1.692 31.416 29.762 -0.064 0.000 1.492 180 H HN 0.235 nan 8.280 nan 0.000 0.499 181 G N 4.290 112.635 108.800 -0.757 0.000 2.940 181 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.215 181 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.215 181 G C 0.412 175.150 174.900 -0.270 0.000 1.322 181 G CA 1.256 46.052 45.100 -0.507 0.000 0.781 181 G HN 0.850 nan 8.290 nan 0.000 0.728 182 E N -0.825 119.295 120.200 -0.133 0.000 2.622 182 E HA 0.524 4.873 4.350 -0.001 0.000 0.255 182 E C -0.518 176.239 176.600 0.262 0.000 1.313 182 E CA -0.191 56.291 56.400 0.136 0.000 1.011 182 E CB 1.111 30.881 29.700 0.117 0.000 1.173 182 E HN 0.551 nan 8.360 nan 0.000 0.601 183 S N -0.555 115.225 115.700 0.133 0.000 2.543 183 S HA 0.234 4.703 4.470 -0.001 0.000 0.271 183 S C -0.967 173.593 174.600 -0.068 0.000 1.148 183 S CA -0.936 57.227 58.200 -0.062 0.000 0.914 183 S CB 0.414 63.548 63.200 -0.109 0.000 1.096 183 S HN 0.495 nan 8.310 nan 0.000 0.471 184 Y N 2.769 123.052 120.300 -0.027 0.000 2.550 184 Y HA 0.209 4.758 4.550 -0.002 0.000 0.351 184 Y C 1.777 177.633 175.900 -0.073 0.000 1.160 184 Y CA -1.061 56.928 58.100 -0.185 0.000 1.337 184 Y CB -1.481 36.859 38.460 -0.200 0.000 1.196 184 Y HN 0.588 nan 8.280 nan 0.000 0.498 185 V N 0.402 120.377 119.914 0.101 0.000 2.407 185 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 185 V C 2.162 178.424 176.094 0.281 0.000 1.055 185 V CA 1.997 64.395 62.300 0.165 0.000 1.049 185 V CB -0.446 31.437 31.823 0.101 0.000 0.662 185 V HN 0.538 nan 8.190 nan 0.000 0.455 186 D N -0.194 120.314 120.400 0.181 0.000 2.265 186 D HA -0.284 4.355 4.640 -0.001 0.000 0.208 186 D C 1.996 178.273 176.300 -0.038 0.000 0.977 186 D CA 1.183 55.182 54.000 -0.001 0.000 0.871 186 D CB -0.567 40.180 40.800 -0.089 0.000 0.925 186 D HN 0.510 nan 8.370 nan 0.000 0.485 187 F N 0.802 120.779 119.950 0.045 0.000 2.346 187 F HA -0.111 4.415 4.527 -0.001 0.000 0.301 187 F C 2.304 178.143 175.800 0.065 0.000 1.070 187 F CA 0.012 58.057 58.000 0.075 0.000 1.407 187 F CB -0.043 39.018 39.000 0.102 0.000 1.072 187 F HN -0.080 nan 8.300 nan 0.000 0.543 188 L N -0.145 121.225 121.223 0.246 0.000 2.353 188 L HA -0.230 4.109 4.340 -0.001 0.000 0.220 188 L C 2.019 178.926 176.870 0.061 0.000 1.133 188 L CA 1.179 56.151 54.840 0.220 0.000 0.798 188 L CB -0.464 41.874 42.059 0.466 0.000 0.922 188 L HN 0.082 nan 8.230 nan 0.000 0.445 189 K N 0.542 120.829 120.400 -0.187 0.000 2.211 189 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 189 K C 1.224 177.749 176.600 -0.125 0.000 1.050 189 K CA 0.872 57.013 56.287 -0.243 0.000 0.945 189 K CB 0.137 32.406 32.500 -0.384 0.000 0.732 189 K HN 0.206 nan 8.250 nan 0.000 0.451 190 K N -0.991 119.340 120.400 -0.114 0.000 2.644 190 K HA 0.119 4.438 4.320 -0.001 0.000 0.198 190 K C -1.091 175.214 176.600 -0.492 0.000 1.113 190 K CA -0.277 55.848 56.287 -0.271 0.000 1.073 190 K CB 0.197 32.494 32.500 -0.339 0.000 0.811 190 K HN 0.002 nan 8.250 nan 0.000 0.508 191 Y N 0.423 120.675 120.300 -0.080 0.000 2.399 191 Y HA 0.274 4.823 4.550 -0.002 0.000 0.327 191 Y C 0.364 176.202 175.900 -0.103 0.000 1.111 191 Y CA -0.631 57.388 58.100 -0.135 0.000 1.047 191 Y CB 2.499 40.815 38.460 -0.240 0.000 1.259 191 Y HN -0.011 nan 8.280 nan 0.000 0.434 192 E N 0.803 121.039 120.200 0.060 0.000 2.481 192 E HA -0.009 4.340 4.350 -0.001 0.000 0.198 192 E C 0.276 176.843 176.600 -0.056 0.000 1.027 192 E CA 0.040 56.469 56.400 0.048 0.000 0.900 192 E CB 0.311 30.067 29.700 0.095 0.000 0.993 192 E HN 0.503 nan 8.360 nan 0.000 0.482 193 N N 1.504 120.060 118.700 -0.240 0.000 2.575 193 N HA 0.104 4.843 4.740 -0.001 0.000 0.275 193 N C -0.488 174.175 175.510 -1.412 0.000 1.202 193 N CA -0.061 52.546 53.050 -0.738 0.000 0.945 193 N CB 0.325 38.610 38.487 -0.336 0.000 1.247 193 N HN 0.037 nan 8.380 nan 0.000 0.510 194 L N -0.513 120.061 121.223 -1.083 0.000 2.424 194 L HA 0.868 5.207 4.340 -0.001 0.000 0.258 194 L C -1.719 174.903 176.870 -0.413 0.000 0.995 194 L CA -0.755 53.632 54.840 -0.755 0.000 0.821 194 L CB 2.269 44.134 42.059 -0.324 0.000 1.383 194 L HN 0.193 nan 8.230 nan 0.000 0.410 195 A N 3.663 126.353 122.820 -0.216 0.000 2.442 195 A HA 0.680 4.999 4.320 -0.001 0.000 0.284 195 A C -1.557 175.994 177.584 -0.055 0.000 1.058 195 A CA -0.499 51.466 52.037 -0.119 0.000 0.738 195 A CB 1.260 20.084 19.000 -0.292 0.000 1.242 195 A HN 0.507 nan 8.150 nan 0.000 0.421 196 V N 3.578 123.483 119.914 -0.015 0.000 2.498 196 V HA 0.359 4.478 4.120 -0.001 0.000 0.279 196 V C 0.023 176.086 176.094 -0.053 0.000 1.048 196 V CA 0.064 62.351 62.300 -0.020 0.000 0.967 196 V CB 1.041 32.854 31.823 -0.017 0.000 0.988 196 V HN 0.671 nan 8.190 nan 0.000 0.473 197 I N 5.958 126.487 120.570 -0.068 0.000 2.362 197 I HA 0.585 4.754 4.170 -0.001 0.000 0.289 197 I C 0.286 176.267 176.117 -0.226 0.000 0.994 197 I CA -0.408 60.825 61.300 -0.112 0.000 1.158 197 I CB 1.182 39.172 38.000 -0.017 0.000 1.315 197 I HN 0.555 nan 8.210 nan 0.000 0.451 198 R N 2.882 123.113 120.500 -0.448 0.000 2.950 198 R HA 0.808 5.147 4.340 -0.001 0.000 0.253 198 R C -0.709 175.257 176.300 -0.557 0.000 1.168 198 R CA -0.889 54.854 56.100 -0.595 0.000 1.014 198 R CB 2.466 32.188 30.300 -0.964 0.000 1.228 198 R HN 0.594 nan 8.270 nan 0.000 0.487 199 T N -1.079 113.232 114.554 -0.406 0.000 2.792 199 T HA 0.433 4.782 4.350 -0.001 0.000 0.303 199 T C -0.975 173.675 174.700 -0.083 0.000 1.310 199 T CA -0.480 61.526 62.100 -0.156 0.000 1.007 199 T CB 0.998 69.831 68.868 -0.058 0.000 1.335 199 T HN 0.391 nan 8.240 nan 0.000 0.504 200 F N 0.837 120.853 119.950 0.110 0.000 2.704 200 F HA 0.278 4.804 4.527 -0.002 0.000 0.304 200 F C 2.553 178.461 175.800 0.181 0.000 1.094 200 F CA -0.223 57.877 58.000 0.167 0.000 1.275 200 F CB 0.396 39.388 39.000 -0.014 0.000 1.073 200 F HN 0.475 nan 8.300 nan 0.000 0.586 201 S N 0.363 116.224 115.700 0.267 0.000 2.399 201 S HA -0.147 4.322 4.470 -0.001 0.000 0.231 201 S C 1.990 176.736 174.600 0.244 0.000 1.022 201 S CA 1.076 59.398 58.200 0.205 0.000 0.983 201 S CB -0.090 63.191 63.200 0.136 0.000 0.803 201 S HN 0.293 nan 8.310 nan 0.000 0.480 202 K N 2.117 122.668 120.400 0.252 0.000 2.035 202 K HA 0.245 4.564 4.320 -0.001 0.000 0.213 202 K C 2.382 179.199 176.600 0.362 0.000 1.027 202 K CA 1.111 57.603 56.287 0.343 0.000 0.950 202 K CB -1.071 31.688 32.500 0.431 0.000 0.790 202 K HN 0.290 nan 8.250 nan 0.000 0.448 203 A N 0.705 123.597 122.820 0.119 0.000 2.014 203 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 203 A C 1.691 179.179 177.584 -0.160 0.000 1.163 203 A CA 0.969 52.919 52.037 -0.146 0.000 0.652 203 A CB -0.556 18.082 19.000 -0.603 0.000 0.808 203 A HN 0.266 nan 8.150 nan 0.000 0.449 204 F N 0.042 120.055 119.950 0.105 0.000 2.765 204 F HA 0.168 4.695 4.527 -0.001 0.000 0.302 204 F C 1.110 177.085 175.800 0.293 0.000 1.111 204 F CA 0.569 58.548 58.000 -0.034 0.000 1.359 204 F CB -0.070 38.858 39.000 -0.119 0.000 1.097 204 F HN 0.087 nan 8.300 nan 0.000 0.577 205 S N 0.750 116.729 115.700 0.465 0.000 3.682 205 S HA -0.171 4.298 4.470 -0.001 0.000 0.354 205 S C 0.345 175.121 174.600 0.294 0.000 1.034 205 S CA 0.178 58.638 58.200 0.433 0.000 1.084 205 S CB -1.554 61.982 63.200 0.560 0.000 0.903 205 S HN 0.180 nan 8.310 nan 0.000 0.470 206 L N -0.794 120.549 121.223 0.200 0.000 3.202 206 L HA 0.510 4.849 4.340 -0.001 0.000 0.278 206 L C 1.774 178.646 176.870 0.004 0.000 1.268 206 L CA 0.627 55.455 54.840 -0.020 0.000 1.034 206 L CB -0.562 41.462 42.059 -0.059 0.000 1.407 206 L HN 0.453 nan 8.230 nan 0.000 0.581 207 A N 0.130 122.994 122.820 0.073 0.000 2.076 207 A HA -0.075 4.244 4.320 -0.001 0.000 0.220 207 A C 2.214 179.806 177.584 0.013 0.000 1.160 207 A CA 1.764 53.844 52.037 0.073 0.000 0.653 207 A CB -0.133 18.933 19.000 0.111 0.000 0.801 207 A HN 0.370 nan 8.150 nan 0.000 0.455 208 A N -1.971 120.822 122.820 -0.045 0.000 2.178 208 A HA 0.112 4.431 4.320 -0.001 0.000 0.211 208 A C 1.820 179.327 177.584 -0.128 0.000 1.157 208 A CA 0.688 52.678 52.037 -0.077 0.000 0.780 208 A CB -0.041 18.902 19.000 -0.095 0.000 0.828 208 A HN 0.380 nan 8.150 nan 0.000 0.476 209 Q N -0.170 119.523 119.800 -0.179 0.000 2.356 209 Q HA 0.069 4.408 4.340 -0.001 0.000 0.205 209 Q C -0.386 175.550 176.000 -0.106 0.000 0.901 209 Q CA 0.070 55.744 55.803 -0.214 0.000 0.938 209 Q CB 0.185 28.677 28.738 -0.409 0.000 1.081 209 Q HN 0.544 nan 8.270 nan 0.000 0.517 210 R N -0.199 120.273 120.500 -0.047 0.000 2.974 210 R HA -0.124 4.215 4.340 -0.001 0.000 0.258 210 R C -1.014 175.303 176.300 0.028 0.000 0.892 210 R CA 0.208 56.312 56.100 0.006 0.000 0.664 210 R CB -2.984 27.316 30.300 0.001 0.000 1.478 210 R HN -0.050 nan 8.270 nan 0.000 0.498 211 V N 0.450 120.408 119.914 0.073 0.000 2.482 211 V HA 0.819 4.939 4.120 -0.001 0.000 0.295 211 V C 0.831 177.125 176.094 0.333 0.000 1.026 211 V CA -0.175 62.204 62.300 0.132 0.000 0.856 211 V CB 2.335 34.125 31.823 -0.054 0.000 1.001 211 V HN 0.674 nan 8.190 nan 0.000 0.424 212 G N 3.588 112.563 108.800 0.293 0.000 2.619 212 G HA2 0.797 4.756 3.960 -0.001 0.000 0.296 212 G HA3 0.797 4.756 3.960 -0.001 0.000 0.296 212 G C -1.665 173.428 174.900 0.321 0.000 1.334 212 G CA -0.650 44.603 45.100 0.254 0.000 0.934 212 G HN 0.767 nan 8.290 nan 0.000 0.476 213 Y N -1.270 119.097 120.300 0.111 0.000 2.576 213 Y HA 0.809 5.358 4.550 -0.002 0.000 0.346 213 Y C -0.914 175.007 175.900 0.035 0.000 1.018 213 Y CA -1.736 56.419 58.100 0.092 0.000 1.050 213 Y CB 2.063 40.590 38.460 0.113 0.000 1.280 213 Y HN 0.616 nan 8.280 nan 0.000 0.474 214 V N 2.459 122.478 119.914 0.175 0.000 2.680 214 V HA 0.817 4.936 4.120 -0.001 0.000 0.309 214 V C -1.605 174.567 176.094 0.131 0.000 1.052 214 V CA -0.821 61.513 62.300 0.057 0.000 0.908 214 V CB 1.874 33.648 31.823 -0.082 0.000 1.001 214 V HN 0.792 nan 8.190 nan 0.000 0.431 215 V N 5.961 125.932 119.914 0.095 0.000 2.443 215 V HA 0.998 5.117 4.120 -0.001 0.000 0.293 215 V C 0.171 176.324 176.094 0.098 0.000 1.021 215 V CA 0.332 62.697 62.300 0.108 0.000 0.848 215 V CB 0.668 32.543 31.823 0.087 0.000 0.998 215 V HN 1.400 nan 8.190 nan 0.000 0.424 216 A N 3.127 126.039 122.820 0.153 0.000 2.557 216 A HA 0.888 5.207 4.320 -0.001 0.000 0.292 216 A C -0.074 177.648 177.584 0.229 0.000 1.139 216 A CA -0.108 52.026 52.037 0.162 0.000 0.665 216 A CB 1.230 20.297 19.000 0.113 0.000 1.285 216 A HN 1.271 nan 8.150 nan 0.000 0.433 217 S N -0.251 115.598 115.700 0.247 0.000 2.566 217 S HA 0.111 4.580 4.470 -0.001 0.000 0.280 217 S C 0.652 175.407 174.600 0.258 0.000 1.343 217 S CA 0.846 59.189 58.200 0.238 0.000 1.036 217 S CB 0.345 63.689 63.200 0.238 0.000 0.866 217 S HN 0.672 nan 8.310 nan 0.000 0.526 218 E N 1.851 122.163 120.200 0.186 0.000 2.085 218 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 218 E C 1.992 178.685 176.600 0.156 0.000 0.994 218 E CA 1.571 58.062 56.400 0.152 0.000 0.801 218 E CB -0.202 29.562 29.700 0.107 0.000 0.743 218 E HN 0.709 nan 8.360 nan 0.000 0.453 219 K N 0.018 120.517 120.400 0.165 0.000 2.152 219 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 219 K C 1.951 178.654 176.600 0.173 0.000 1.048 219 K CA 1.195 57.569 56.287 0.145 0.000 0.933 219 K CB -0.226 32.366 32.500 0.152 0.000 0.721 219 K HN 0.078 nan 8.250 nan 0.000 0.447 220 F N 1.870 121.892 119.950 0.120 0.000 2.060 220 F HA -0.175 4.351 4.527 -0.001 0.000 0.295 220 F C 1.921 177.788 175.800 0.111 0.000 1.120 220 F CA 1.150 59.217 58.000 0.112 0.000 1.205 220 F CB -0.158 38.955 39.000 0.188 0.000 0.986 220 F HN -0.167 nan 8.300 nan 0.000 0.470 221 I N 0.686 121.364 120.570 0.180 0.000 2.248 221 I HA -0.321 3.848 4.170 -0.001 0.000 0.248 221 I C 2.065 178.195 176.117 0.022 0.000 1.107 221 I CA 1.870 63.238 61.300 0.113 0.000 1.373 221 I CB -1.676 36.434 38.000 0.184 0.000 1.055 221 I HN 0.259 nan 8.210 nan 0.000 0.418 222 D N 0.382 120.786 120.400 0.007 0.000 2.178 222 D HA -0.070 4.569 4.640 -0.001 0.000 0.202 222 D C 2.169 178.413 176.300 -0.094 0.000 0.974 222 D CA 1.261 55.245 54.000 -0.027 0.000 0.841 222 D CB 0.284 41.081 40.800 -0.004 0.000 0.953 222 D HN 0.313 nan 8.370 nan 0.000 0.478 223 A N -0.502 122.224 122.820 -0.157 0.000 1.843 223 A HA -0.098 4.221 4.320 -0.001 0.000 0.213 223 A C 2.084 179.503 177.584 -0.274 0.000 1.202 223 A CA 1.200 53.104 52.037 -0.221 0.000 0.607 223 A CB -1.396 17.440 19.000 -0.275 0.000 0.847 223 A HN 0.411 nan 8.150 nan 0.000 0.445 224 Y N 1.631 121.597 120.300 -0.557 0.000 2.062 224 Y HA -0.371 4.178 4.550 -0.001 0.000 0.276 224 Y C 2.035 177.788 175.900 -0.245 0.000 1.189 224 Y CA 2.396 60.205 58.100 -0.484 0.000 1.130 224 Y CB -0.941 37.160 38.460 -0.598 0.000 0.959 224 Y HN 0.481 nan 8.280 nan 0.000 0.499 225 N N -0.457 118.053 118.700 -0.316 0.000 2.205 225 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 225 N C 1.756 177.079 175.510 -0.313 0.000 1.015 225 N CA 1.088 53.935 53.050 -0.337 0.000 0.862 225 N CB -0.185 38.222 38.487 -0.134 0.000 0.986 225 N HN 0.426 nan 8.380 nan 0.000 0.429 226 R N 0.155 120.505 120.500 -0.249 0.000 2.148 226 R HA -0.006 4.333 4.340 -0.001 0.000 0.223 226 R C 1.563 177.735 176.300 -0.213 0.000 1.088 226 R CA 0.789 56.767 56.100 -0.203 0.000 0.985 226 R CB 0.108 30.312 30.300 -0.159 0.000 0.880 226 R HN 0.162 nan 8.270 nan 0.000 0.451 227 V N 1.169 120.929 119.914 -0.258 0.000 3.471 227 V HA 0.001 4.121 4.120 -0.001 0.000 0.258 227 V C 1.004 176.960 176.094 -0.230 0.000 1.192 227 V CA 0.252 62.426 62.300 -0.210 0.000 1.116 227 V CB -0.452 31.264 31.823 -0.178 0.000 0.792 227 V HN 0.295 nan 8.190 nan 0.000 0.459 228 R N 0.509 120.791 120.500 -0.363 0.000 2.528 228 R HA 0.379 4.718 4.340 -0.001 0.000 0.271 228 R C -0.311 175.833 176.300 -0.261 0.000 1.056 228 R CA -0.840 55.055 56.100 -0.343 0.000 1.117 228 R CB 0.423 30.370 30.300 -0.588 0.000 1.085 228 R HN -0.016 nan 8.270 nan 0.000 0.530 229 L N 2.575 123.685 121.223 -0.189 0.000 2.529 229 L HA -0.006 4.333 4.340 -0.001 0.000 0.287 229 L C -1.376 175.330 176.870 -0.274 0.000 1.241 229 L CA -1.375 53.360 54.840 -0.175 0.000 0.857 229 L CB 0.006 42.006 42.059 -0.097 0.000 1.113 229 L HN 0.673 nan 8.230 nan 0.000 0.504 230 P HA -0.127 nan 4.420 nan 0.000 0.214 230 P C -0.022 176.767 177.300 -0.852 0.000 1.162 230 P CA 1.466 64.098 63.100 -0.781 0.000 0.879 230 P CB 0.136 31.104 31.700 -1.220 0.000 0.786 231 F N -0.050 119.918 119.950 0.030 0.000 2.334 231 F HA 0.283 4.808 4.527 -0.002 0.000 0.343 231 F C 1.163 177.004 175.800 0.068 0.000 1.136 231 F CA -0.662 57.387 58.000 0.083 0.000 1.237 231 F CB -0.651 38.454 39.000 0.175 0.000 1.525 231 F HN -0.018 nan 8.300 nan 0.000 0.528 232 N N 0.209 118.971 118.700 0.104 0.000 2.280 232 N HA 0.108 4.847 4.740 -0.001 0.000 0.192 232 N C -0.549 175.020 175.510 0.098 0.000 1.109 232 N CA -0.045 53.050 53.050 0.075 0.000 0.855 232 N CB 0.615 39.108 38.487 0.010 0.000 0.974 232 N HN 0.228 nan 8.380 nan 0.000 0.482 233 V N -0.431 119.569 119.914 0.143 0.000 2.445 233 V HA 0.385 4.504 4.120 -0.001 0.000 0.283 233 V C 0.267 176.454 176.094 0.154 0.000 1.014 233 V CA -1.309 61.065 62.300 0.123 0.000 0.852 233 V CB 0.417 32.311 31.823 0.118 0.000 1.021 233 V HN 0.256 nan 8.190 nan 0.000 0.435 234 S N 2.759 118.528 115.700 0.116 0.000 2.536 234 S HA -0.058 4.411 4.470 -0.001 0.000 0.290 234 S C 0.774 175.456 174.600 0.136 0.000 1.302 234 S CA 0.749 59.020 58.200 0.118 0.000 1.037 234 S CB 0.246 63.484 63.200 0.065 0.000 0.804 234 S HN 1.139 nan 8.310 nan 0.000 0.506 235 Y N 3.214 123.492 120.300 -0.037 0.000 2.014 235 Y HA -0.187 4.362 4.550 -0.001 0.000 0.270 235 Y C 2.305 178.111 175.900 -0.157 0.000 1.145 235 Y CA 2.116 60.081 58.100 -0.226 0.000 1.106 235 Y CB -1.167 37.028 38.460 -0.443 0.000 0.968 235 Y HN 0.464 nan 8.280 nan 0.000 0.484 236 V N -0.069 119.754 119.914 -0.152 0.000 2.439 236 V HA -0.385 3.734 4.120 -0.001 0.000 0.253 236 V C 2.494 178.566 176.094 -0.035 0.000 1.074 236 V CA 2.211 64.401 62.300 -0.183 0.000 1.076 236 V CB -1.118 30.724 31.823 0.032 0.000 0.664 236 V HN 0.490 nan 8.190 nan 0.000 0.461 237 S N -1.391 114.309 115.700 -0.001 0.000 2.368 237 S HA -0.098 4.372 4.470 -0.001 0.000 0.224 237 S C 1.083 175.641 174.600 -0.070 0.000 1.029 237 S CA 0.771 58.976 58.200 0.007 0.000 0.988 237 S CB -0.169 63.015 63.200 -0.028 0.000 0.838 237 S HN 0.740 nan 8.310 nan 0.000 0.462 241 A N 0.789 123.389 122.820 -0.366 0.000 1.865 241 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 241 A C 2.025 179.310 177.584 -0.497 0.000 1.191 241 A CA 2.286 53.791 52.037 -0.888 0.000 0.623 241 A CB -0.576 17.829 19.000 -0.991 0.000 0.826 241 A HN 0.392 nan 8.150 nan 0.000 0.444 242 K N -0.608 119.625 120.400 -0.278 0.000 2.026 242 K HA -0.059 4.260 4.320 -0.001 0.000 0.208 242 K C 1.910 178.483 176.600 -0.045 0.000 1.048 242 K CA 1.411 57.611 56.287 -0.145 0.000 0.929 242 K CB -0.428 32.004 32.500 -0.114 0.000 0.713 242 K HN 0.288 nan 8.250 nan 0.000 0.439 243 V N 1.546 121.453 119.914 -0.012 0.000 2.343 243 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 243 V C 2.379 178.647 176.094 0.290 0.000 1.051 243 V CA 1.989 64.369 62.300 0.133 0.000 1.036 243 V CB -0.696 31.181 31.823 0.091 0.000 0.654 243 V HN 0.368 nan 8.190 nan 0.000 0.451 244 A N -0.242 122.725 122.820 0.245 0.000 1.892 244 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 244 A C 2.227 179.932 177.584 0.201 0.000 1.188 244 A CA 2.012 54.222 52.037 0.289 0.000 0.631 244 A CB -0.602 18.381 19.000 -0.028 0.000 0.822 244 A HN 0.499 nan 8.150 nan 0.000 0.447 245 L N -0.485 120.727 121.223 -0.018 0.000 2.083 245 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 245 L C 1.238 178.187 176.870 0.132 0.000 1.083 245 L CA 1.232 56.058 54.840 -0.024 0.000 0.752 245 L CB -0.610 41.378 42.059 -0.118 0.000 0.899 245 L HN 0.311 nan 8.230 nan 0.000 0.433 246 D N -1.133 119.353 120.400 0.143 0.000 2.371 246 D HA -0.080 4.559 4.640 -0.001 0.000 0.234 246 D C 0.391 176.629 176.300 -0.104 0.000 1.049 246 D CA 0.897 54.922 54.000 0.041 0.000 0.907 246 D CB -0.054 40.748 40.800 0.003 0.000 0.891 246 D HN 0.436 nan 8.370 nan 0.000 0.531 247 H N -1.642 117.568 119.070 0.234 0.000 2.885 247 H HA 0.139 4.694 4.556 -0.002 0.000 0.237 247 H C 1.467 177.025 175.328 0.383 0.000 1.229 247 H CA -0.322 55.861 56.048 0.226 0.000 0.947 247 H CB 0.398 30.261 29.762 0.168 0.000 2.223 247 H HN -0.014 nan 8.280 nan 0.000 0.628 248 R N 1.393 122.194 120.500 0.502 0.000 2.133 248 R HA -0.198 4.141 4.340 -0.001 0.000 0.247 248 R C 1.477 178.019 176.300 0.404 0.000 1.151 248 R CA 2.059 58.517 56.100 0.597 0.000 0.971 248 R CB -0.214 30.372 30.300 0.475 0.000 0.866 248 R HN 0.424 nan 8.270 nan 0.000 0.447 249 E N 1.621 121.956 120.200 0.225 0.000 2.153 249 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 249 E C 2.034 178.637 176.600 0.004 0.000 0.988 249 E CA 1.091 57.551 56.400 0.101 0.000 0.811 249 E CB -0.307 29.427 29.700 0.056 0.000 0.746 249 E HN 0.423 nan 8.360 nan 0.000 0.466 250 I N 0.560 121.088 120.570 -0.070 0.000 2.286 250 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 250 I C 2.241 178.084 176.117 -0.458 0.000 1.115 250 I CA 1.103 62.205 61.300 -0.330 0.000 1.392 250 I CB -1.063 36.605 38.000 -0.554 0.000 1.065 250 I HN 0.019 nan 8.210 nan 0.000 0.418 251 F N 1.018 120.928 119.950 -0.066 0.000 2.270 251 F HA -0.023 4.503 4.527 -0.001 0.000 0.295 251 F C 2.386 178.076 175.800 -0.183 0.000 1.087 251 F CA 0.445 58.342 58.000 -0.171 0.000 1.365 251 F CB -0.562 38.244 39.000 -0.323 0.000 1.056 251 F HN 0.068 nan 8.300 nan 0.000 0.506 252 E N 0.199 120.431 120.200 0.053 0.000 2.409 252 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 252 E C 1.797 178.388 176.600 -0.015 0.000 1.024 252 E CA 0.828 57.232 56.400 0.006 0.000 0.861 252 E CB -0.156 29.574 29.700 0.050 0.000 0.788 252 E HN 0.521 nan 8.360 nan 0.000 0.521 253 E N 0.738 120.906 120.200 -0.054 0.000 2.340 253 E HA -0.031 4.318 4.350 -0.001 0.000 0.194 253 E C 1.794 178.356 176.600 -0.064 0.000 0.996 253 E CA 0.017 56.380 56.400 -0.062 0.000 0.869 253 E CB 0.314 29.950 29.700 -0.108 0.000 0.835 253 E HN 0.117 nan 8.360 nan 0.000 0.493 254 R N -0.165 120.256 120.500 -0.132 0.000 2.075 254 R HA 0.008 4.347 4.340 -0.001 0.000 0.226 254 R C 2.343 178.777 176.300 0.223 0.000 1.114 254 R CA 1.625 57.641 56.100 -0.139 0.000 0.972 254 R CB -0.312 29.784 30.300 -0.339 0.000 0.869 254 R HN 0.071 nan 8.270 nan 0.000 0.437 255 T N 1.403 116.047 114.554 0.149 0.000 2.684 255 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 255 T C 1.716 176.529 174.700 0.188 0.000 1.036 255 T CA 1.454 63.672 62.100 0.196 0.000 1.148 255 T CB -0.119 68.724 68.868 -0.041 0.000 0.863 255 T HN 0.232 nan 8.240 nan 0.000 0.436 256 K N -0.206 120.263 120.400 0.115 0.000 2.113 256 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 256 K C 2.019 178.721 176.600 0.170 0.000 1.047 256 K CA 1.467 57.817 56.287 0.104 0.000 0.928 256 K CB -0.270 32.273 32.500 0.070 0.000 0.716 256 K HN 0.341 nan 8.250 nan 0.000 0.446 257 F N 1.219 121.215 119.950 0.076 0.000 2.149 257 F HA -0.123 4.404 4.527 -0.002 0.000 0.294 257 F C 1.742 177.618 175.800 0.126 0.000 1.095 257 F CA 0.825 58.888 58.000 0.106 0.000 1.276 257 F CB -0.211 38.885 39.000 0.161 0.000 1.023 257 F HN -0.085 nan 8.300 nan 0.000 0.480 258 I N 1.190 121.797 120.570 0.063 0.000 2.113 258 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 258 I C 2.817 178.838 176.117 -0.160 0.000 1.064 258 I CA 2.079 63.331 61.300 -0.080 0.000 1.320 258 I CB -1.776 36.347 38.000 0.205 0.000 1.028 258 I HN 0.279 nan 8.210 nan 0.000 0.406 259 V N -0.709 119.197 119.914 -0.013 0.000 2.307 259 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 259 V C 2.339 178.376 176.094 -0.096 0.000 1.045 259 V CA 2.019 64.289 62.300 -0.050 0.000 1.024 259 V CB -1.091 30.746 31.823 0.023 0.000 0.651 259 V HN 0.472 nan 8.190 nan 0.000 0.449 260 E N 0.344 120.503 120.200 -0.069 0.000 2.209 260 E HA -0.303 4.046 4.350 -0.001 0.000 0.196 260 E C 2.133 178.659 176.600 -0.124 0.000 0.993 260 E CA 1.572 57.938 56.400 -0.057 0.000 0.819 260 E CB -0.027 29.686 29.700 0.023 0.000 0.745 260 E HN 0.782 nan 8.360 nan 0.000 0.477 261 E N 0.406 120.445 120.200 -0.268 0.000 2.250 261 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 261 E C 1.954 178.415 176.600 -0.232 0.000 0.986 261 E CA 0.504 56.710 56.400 -0.323 0.000 0.849 261 E CB -0.025 29.277 29.700 -0.662 0.000 0.797 261 E HN 0.077 nan 8.360 nan 0.000 0.482 262 R N 0.758 121.123 120.500 -0.225 0.000 2.062 262 R HA -0.024 4.315 4.340 -0.001 0.000 0.226 262 R C 0.514 176.725 176.300 -0.148 0.000 1.125 262 R CA 1.188 57.168 56.100 -0.200 0.000 0.966 262 R CB -0.179 29.977 30.300 -0.239 0.000 0.861 262 R HN 0.011 nan 8.270 nan 0.000 0.433 263 E N 1.201 121.328 120.200 -0.121 0.000 2.545 263 E HA 0.080 4.429 4.350 -0.001 0.000 0.271 263 E C -0.325 176.235 176.600 -0.067 0.000 1.508 263 E CA -0.077 56.272 56.400 -0.085 0.000 1.774 263 E CB -0.028 29.633 29.700 -0.066 0.000 1.460 263 E HN 0.108 nan 8.360 nan 0.000 0.449 267 S N 1.879 117.566 115.700 -0.023 0.000 2.399 267 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 267 S C 1.950 176.553 174.600 0.006 0.000 1.022 267 S CA 1.446 59.644 58.200 -0.005 0.000 0.983 267 S CB -0.118 63.077 63.200 -0.008 0.000 0.803 267 S HN 0.450 nan 8.310 nan 0.000 0.480 268 A N 1.167 123.985 122.820 -0.004 0.000 2.014 268 A HA 0.147 4.466 4.320 -0.001 0.000 0.218 268 A C 2.042 179.643 177.584 0.027 0.000 1.163 268 A CA 0.771 52.812 52.037 0.006 0.000 0.652 268 A CB -0.437 18.556 19.000 -0.011 0.000 0.808 268 A HN 0.440 nan 8.150 nan 0.000 0.449 269 L N -1.495 119.739 121.223 0.018 0.000 2.102 269 L HA -0.046 4.293 4.340 -0.001 0.000 0.202 269 L C 2.763 179.721 176.870 0.147 0.000 1.076 269 L CA 0.850 55.725 54.840 0.059 0.000 0.761 269 L CB -0.541 41.498 42.059 -0.033 0.000 0.921 269 L HN 0.310 nan 8.230 nan 0.000 0.444 270 R N -0.030 120.524 120.500 0.090 0.000 2.117 270 R HA -0.109 4.230 4.340 -0.001 0.000 0.243 270 R C 0.913 177.261 176.300 0.080 0.000 1.143 270 R CA 0.724 56.879 56.100 0.091 0.000 0.968 270 R CB -0.150 30.183 30.300 0.055 0.000 0.863 270 R HN 0.354 nan 8.270 nan 0.000 0.444 274 Y N 0.237 120.557 120.300 0.034 0.000 2.419 274 Y HA 0.662 5.212 4.550 -0.001 0.000 0.328 274 Y C 0.734 176.668 175.900 0.056 0.000 1.162 274 Y CA -0.885 57.240 58.100 0.042 0.000 1.174 274 Y CB 1.559 40.031 38.460 0.019 0.000 1.228 274 Y HN 0.052 nan 8.280 nan 0.000 0.473 275 R N 4.924 125.590 120.500 0.276 0.000 2.239 275 R HA 0.503 4.842 4.340 -0.001 0.000 0.332 275 R C -1.227 175.231 176.300 0.263 0.000 0.988 275 R CA -0.257 56.003 56.100 0.266 0.000 0.859 275 R CB -0.109 30.369 30.300 0.297 0.000 1.148 275 R HN 0.794 nan 8.270 nan 0.000 0.482 276 I N 0.056 120.696 120.570 0.116 0.000 3.023 276 I HA 0.590 4.759 4.170 -0.001 0.000 0.312 276 I C 0.023 176.081 176.117 -0.097 0.000 1.056 276 I CA -1.102 60.151 61.300 -0.078 0.000 1.033 276 I CB 2.135 40.093 38.000 -0.070 0.000 1.233 276 I HN 0.411 nan 8.210 nan 0.000 0.462 277 T N -1.651 112.781 114.554 -0.204 0.000 2.913 277 T HA 0.176 4.526 4.350 -0.001 0.000 0.287 277 T C 0.105 174.780 174.700 -0.042 0.000 1.008 277 T CA -0.532 61.504 62.100 -0.106 0.000 1.067 277 T CB 1.228 70.031 68.868 -0.110 0.000 0.996 277 T HN 0.660 nan 8.240 nan 0.000 0.513 278 D N 2.333 122.728 120.400 -0.008 0.000 2.934 278 D HA 0.075 4.714 4.640 -0.001 0.000 0.237 278 D C 0.559 176.834 176.300 -0.041 0.000 1.158 278 D CA -0.231 53.761 54.000 -0.014 0.000 0.971 278 D CB -0.638 40.171 40.800 0.014 0.000 1.123 278 D HN 0.665 nan 8.370 nan 0.000 0.467 279 S N 0.998 116.643 115.700 -0.092 0.000 2.568 279 S HA 0.204 4.674 4.470 -0.001 0.000 0.282 279 S C 0.743 175.206 174.600 -0.229 0.000 1.338 279 S CA -0.454 57.628 58.200 -0.196 0.000 1.045 279 S CB 1.520 64.539 63.200 -0.301 0.000 0.873 279 S HN 0.201 nan 8.310 nan 0.000 0.516 280 R N 1.630 121.971 120.500 -0.265 0.000 2.727 280 R HA 0.373 4.712 4.340 -0.001 0.000 0.410 280 R C 0.604 176.765 176.300 -0.232 0.000 1.101 280 R CA -0.010 56.002 56.100 -0.147 0.000 1.045 280 R CB 0.325 30.677 30.300 0.087 0.000 1.380 280 R HN 0.809 nan 8.270 nan 0.000 0.587 281 G N 0.572 108.987 108.800 -0.640 0.000 2.938 281 G HA2 0.103 4.062 3.960 -0.001 0.000 0.258 281 G HA3 0.103 4.062 3.960 -0.001 0.000 0.258 281 G C 0.182 174.454 174.900 -1.047 0.000 1.356 281 G CA -0.568 43.990 45.100 -0.904 0.000 1.052 281 G HN 0.213 nan 8.290 nan 0.000 0.550 282 N N -0.515 117.436 118.700 -1.249 0.000 2.484 282 N HA 0.220 4.959 4.740 -0.001 0.000 0.245 282 N C -0.561 174.661 175.510 -0.479 0.000 1.184 282 N CA -0.251 52.110 53.050 -1.149 0.000 0.884 282 N CB -0.587 36.944 38.487 -1.595 0.000 1.182 282 N HN 0.458 nan 8.380 nan 0.000 0.493 283 F N -2.579 117.116 119.950 -0.426 0.000 2.877 283 F HA 0.671 5.198 4.527 -0.001 0.000 0.319 283 F C -1.451 174.219 175.800 -0.218 0.000 1.174 283 F CA -1.585 56.244 58.000 -0.284 0.000 0.903 283 F CB 0.734 39.587 39.000 -0.246 0.000 1.357 283 F HN -0.122 nan 8.300 nan 0.000 0.472 284 V N -0.701 119.281 119.914 0.113 0.000 2.841 284 V HA 0.729 4.848 4.120 -0.001 0.000 0.310 284 V C -1.855 174.347 176.094 0.180 0.000 1.090 284 V CA -0.808 61.515 62.300 0.037 0.000 0.930 284 V CB 1.815 33.592 31.823 -0.077 0.000 1.014 284 V HN 0.969 nan 8.190 nan 0.000 0.425 285 F N 3.717 123.641 119.950 -0.043 0.000 2.411 285 F HA 0.779 5.305 4.527 -0.001 0.000 0.352 285 F C -0.228 175.440 175.800 -0.220 0.000 1.123 285 F CA -0.899 57.039 58.000 -0.103 0.000 1.044 285 F CB 1.825 40.741 39.000 -0.140 0.000 1.135 285 F HN 0.471 nan 8.300 nan 0.000 0.461 286 V N 8.164 127.645 119.914 -0.722 0.000 2.311 286 V HA 0.224 4.343 4.120 -0.001 0.000 0.275 286 V C 0.400 176.195 176.094 -0.498 0.000 1.022 286 V CA -0.681 61.319 62.300 -0.500 0.000 0.830 286 V CB 0.116 31.699 31.823 -0.399 0.000 1.012 286 V HN 0.659 nan 8.190 nan 0.000 0.452 290 K N 0.950 121.396 120.400 0.078 0.000 2.074 290 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 290 K C 1.526 178.169 176.600 0.072 0.000 1.048 290 K CA 1.551 57.882 56.287 0.074 0.000 0.926 290 K CB 0.014 32.553 32.500 0.065 0.000 0.713 290 K HN 0.367 nan 8.250 nan 0.000 0.444 291 E N 0.894 121.134 120.200 0.067 0.000 2.000 291 E HA -0.233 4.116 4.350 -0.001 0.000 0.199 291 E C 2.014 178.674 176.600 0.100 0.000 1.011 291 E CA 1.862 58.303 56.400 0.068 0.000 0.836 291 E CB -0.522 29.208 29.700 0.050 0.000 0.778 291 E HN 0.648 nan 8.360 nan 0.000 0.462 292 E N 1.365 121.638 120.200 0.121 0.000 2.209 292 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 292 E C 2.073 178.837 176.600 0.273 0.000 0.993 292 E CA 1.411 57.939 56.400 0.213 0.000 0.819 292 E CB -0.240 29.585 29.700 0.209 0.000 0.745 292 E HN 0.143 nan 8.360 nan 0.000 0.477 293 K N 1.283 121.779 120.400 0.160 0.000 2.002 293 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 293 K C 2.174 178.809 176.600 0.058 0.000 1.048 293 K CA 1.693 58.034 56.287 0.090 0.000 0.930 293 K CB -0.050 32.490 32.500 0.066 0.000 0.714 293 K HN -0.011 nan 8.250 nan 0.000 0.438 294 E N 0.645 120.887 120.200 0.071 0.000 2.267 294 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 294 E C 1.884 178.532 176.600 0.080 0.000 0.998 294 E CA 1.019 57.451 56.400 0.054 0.000 0.830 294 E CB -0.010 29.721 29.700 0.053 0.000 0.751 294 E HN 0.195 nan 8.360 nan 0.000 0.491 295 R N -0.214 120.378 120.500 0.154 0.000 2.055 295 R HA -0.032 4.307 4.340 -0.001 0.000 0.228 295 R C 2.163 178.602 176.300 0.232 0.000 1.143 295 R CA 1.503 57.757 56.100 0.257 0.000 0.945 295 R CB -0.718 29.838 30.300 0.427 0.000 0.841 295 R HN 0.352 nan 8.270 nan 0.000 0.429 296 L N -0.820 120.400 121.223 -0.005 0.000 2.551 296 L HA 0.110 4.449 4.340 -0.001 0.000 0.228 296 L C 1.384 178.133 176.870 -0.201 0.000 1.153 296 L CA 1.313 55.862 54.840 -0.486 0.000 0.851 296 L CB -0.611 40.652 42.059 -1.326 0.000 0.959 296 L HN 0.029 nan 8.230 nan 0.000 0.451 297 L N -0.064 121.101 121.223 -0.096 0.000 2.095 297 L HA -0.010 4.329 4.340 -0.001 0.000 0.204 297 L C 2.692 179.539 176.870 -0.039 0.000 1.080 297 L CA 1.508 56.297 54.840 -0.085 0.000 0.759 297 L CB -0.835 41.189 42.059 -0.059 0.000 0.914 297 L HN 0.424 nan 8.230 nan 0.000 0.439 298 E N -1.354 118.859 120.200 0.022 0.000 2.268 298 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 298 E C 2.140 178.793 176.600 0.088 0.000 0.995 298 E CA 1.088 57.518 56.400 0.050 0.000 0.836 298 E CB -0.054 29.691 29.700 0.074 0.000 0.763 298 E HN 0.569 nan 8.360 nan 0.000 0.491 299 H N -0.283 118.785 119.070 -0.004 0.000 2.384 299 H HA 0.139 4.694 4.556 -0.001 0.000 0.300 299 H C 1.767 177.073 175.328 -0.037 0.000 1.057 299 H CA 1.559 57.611 56.048 0.006 0.000 1.370 299 H CB -0.258 29.529 29.762 0.041 0.000 1.417 299 H HN 0.200 nan 8.280 nan 0.000 0.527 300 L N 0.042 121.083 121.223 -0.302 0.000 2.056 300 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 300 L C 2.829 179.577 176.870 -0.203 0.000 1.078 300 L CA 1.445 56.074 54.840 -0.352 0.000 0.749 300 L CB -0.410 41.492 42.059 -0.260 0.000 0.901 300 L HN 0.260 nan 8.230 nan 0.000 0.433 301 R N -0.447 119.984 120.500 -0.115 0.000 2.120 301 R HA -0.185 4.155 4.340 -0.001 0.000 0.234 301 R C 2.113 178.385 176.300 -0.046 0.000 1.123 301 R CA 1.755 57.817 56.100 -0.063 0.000 0.975 301 R CB -0.216 30.066 30.300 -0.031 0.000 0.866 301 R HN 0.183 nan 8.270 nan 0.000 0.446 302 T N -0.221 114.311 114.554 -0.038 0.000 3.148 302 T HA 0.067 4.416 4.350 -0.001 0.000 0.253 302 T C 0.859 175.539 174.700 -0.033 0.000 1.134 302 T CA 0.545 62.641 62.100 -0.007 0.000 1.051 302 T CB 0.089 68.987 68.868 0.051 0.000 0.959 302 T HN 0.041 nan 8.240 nan 0.000 0.525 303 K N 1.452 121.795 120.400 -0.094 0.000 2.478 303 K HA 0.266 4.585 4.320 -0.001 0.000 0.205 303 K C 0.491 177.041 176.600 -0.083 0.000 1.033 303 K CA -0.244 55.980 56.287 -0.105 0.000 1.091 303 K CB 0.182 32.559 32.500 -0.206 0.000 0.844 303 K HN 0.288 nan 8.250 nan 0.000 0.507 304 N N 0.565 119.230 118.700 -0.059 0.000 2.678 304 N HA -0.181 4.558 4.740 -0.001 0.000 0.250 304 N C -0.276 175.210 175.510 -0.039 0.000 1.136 304 N CA 0.715 53.743 53.050 -0.036 0.000 0.757 304 N CB -1.254 37.221 38.487 -0.021 0.000 1.135 304 N HN -0.027 nan 8.380 nan 0.000 0.565 305 V N 0.345 120.211 119.914 -0.080 0.000 2.509 305 V HA 0.723 4.842 4.120 -0.001 0.000 0.284 305 V C 0.610 176.644 176.094 -0.100 0.000 1.047 305 V CA -0.423 61.819 62.300 -0.097 0.000 0.952 305 V CB 1.807 33.539 31.823 -0.152 0.000 0.988 305 V HN 0.319 nan 8.190 nan 0.000 0.469 306 A N 4.414 127.168 122.820 -0.109 0.000 2.414 306 A HA 0.962 5.281 4.320 -0.001 0.000 0.306 306 A C -0.721 176.709 177.584 -0.257 0.000 1.054 306 A CA -0.453 51.499 52.037 -0.143 0.000 0.724 306 A CB 2.070 21.043 19.000 -0.046 0.000 1.267 306 A HN 1.422 nan 8.150 nan 0.000 0.418 307 V N -0.968 118.796 119.914 -0.249 0.000 3.182 307 V HA 0.876 4.995 4.120 -0.001 0.000 0.308 307 V C -0.473 175.454 176.094 -0.278 0.000 1.240 307 V CA -1.228 60.908 62.300 -0.275 0.000 1.063 307 V CB 1.576 33.263 31.823 -0.227 0.000 1.076 307 V HN 1.042 nan 8.190 nan 0.000 0.446 308 R N 1.411 121.742 120.500 -0.282 0.000 2.265 308 R HA 0.645 4.984 4.340 -0.001 0.000 0.314 308 R C -0.016 176.047 176.300 -0.396 0.000 1.053 308 R CA 0.620 56.496 56.100 -0.373 0.000 0.931 308 R CB 0.938 31.006 30.300 -0.386 0.000 1.024 308 R HN 1.138 nan 8.270 nan 0.000 0.457 309 S N 3.399 118.822 115.700 -0.462 0.000 2.616 309 S HA 0.735 5.204 4.470 -0.001 0.000 0.277 309 S C -0.961 173.344 174.600 -0.491 0.000 1.234 309 S CA -0.320 57.691 58.200 -0.315 0.000 1.028 309 S CB 0.281 63.370 63.200 -0.184 0.000 0.988 309 S HN 0.429 nan 8.310 nan 0.000 0.522 310 F N 0.741 120.760 119.950 0.115 0.000 3.129 310 F HA 0.551 5.078 4.527 -0.002 0.000 0.326 310 F C 0.198 176.098 175.800 0.168 0.000 1.202 310 F CA -0.914 57.176 58.000 0.150 0.000 0.929 310 F CB 0.859 40.004 39.000 0.242 0.000 1.473 310 F HN 0.376 nan 8.300 nan 0.000 0.512 311 R N 0.781 121.547 120.500 0.443 0.000 2.428 311 R HA 0.400 4.740 4.340 -0.001 0.000 0.294 311 R C -0.478 176.046 176.300 0.374 0.000 1.000 311 R CA -0.131 56.144 56.100 0.292 0.000 0.960 311 R CB 1.141 31.560 30.300 0.199 0.000 1.076 311 R HN 0.759 nan 8.270 nan 0.000 0.475 312 E N -0.255 120.131 120.200 0.310 0.000 3.413 312 E HA -0.235 4.114 4.350 -0.001 0.000 0.300 312 E C 0.287 177.230 176.600 0.572 0.000 0.891 312 E CA 0.590 57.216 56.400 0.376 0.000 1.050 312 E CB -1.104 28.828 29.700 0.387 0.000 1.534 312 E HN 1.075 nan 8.360 nan 0.000 0.436 313 G N -1.372 107.650 108.800 0.370 0.000 2.302 313 G HA2 0.313 4.273 3.960 -0.001 0.000 0.264 313 G HA3 0.313 4.273 3.960 -0.001 0.000 0.264 313 G C -1.116 173.710 174.900 -0.123 0.000 1.335 313 G CA -0.313 44.773 45.100 -0.024 0.000 0.982 313 G HN 0.837 nan 8.290 nan 0.000 0.473 314 V N -2.887 116.671 119.914 -0.594 0.000 2.841 314 V HA 0.915 5.034 4.120 -0.001 0.000 0.310 314 V C -0.335 175.569 176.094 -0.316 0.000 1.090 314 V CA -1.084 61.057 62.300 -0.265 0.000 0.930 314 V CB 1.989 33.672 31.823 -0.234 0.000 1.014 314 V HN 1.099 nan 8.190 nan 0.000 0.425 315 R N 3.538 124.121 120.500 0.139 0.000 2.310 315 R HA 0.672 5.011 4.340 -0.001 0.000 0.324 315 R C -1.489 174.805 176.300 -0.009 0.000 0.955 315 R CA -0.602 55.660 56.100 0.269 0.000 0.830 315 R CB 1.281 31.829 30.300 0.412 0.000 1.154 315 R HN 0.921 nan 8.270 nan 0.000 0.458 316 I N 3.364 123.918 120.570 -0.026 0.000 2.377 316 I HA 0.227 4.397 4.170 -0.001 0.000 0.293 316 I C 0.487 176.584 176.117 -0.033 0.000 0.987 316 I CA -0.673 60.570 61.300 -0.095 0.000 1.185 316 I CB 2.119 40.035 38.000 -0.140 0.000 1.341 316 I HN 0.425 nan 8.210 nan 0.000 0.455 317 T N 5.842 120.346 114.554 -0.082 0.000 2.899 317 T HA 0.387 4.736 4.350 -0.001 0.000 0.284 317 T C 0.292 174.943 174.700 -0.082 0.000 1.004 317 T CA -0.377 61.701 62.100 -0.038 0.000 1.043 317 T CB 0.985 69.811 68.868 -0.070 0.000 1.013 317 T HN 0.206 nan 8.240 nan 0.000 0.518 318 I N 2.762 123.271 120.570 -0.102 0.000 2.396 318 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 318 I C 1.042 177.091 176.117 -0.114 0.000 1.056 318 I CA 0.247 61.459 61.300 -0.147 0.000 1.365 318 I CB 0.311 38.179 38.000 -0.220 0.000 1.407 318 I HN 0.753 nan 8.210 nan 0.000 0.509 319 G N 6.628 115.363 108.800 -0.109 0.000 3.122 319 G HA2 0.400 4.359 3.960 -0.001 0.000 0.180 319 G HA3 0.400 4.359 3.960 -0.001 0.000 0.180 319 G C -0.444 174.415 174.900 -0.069 0.000 1.279 319 G CA -0.609 44.441 45.100 -0.083 0.000 0.987 319 G HN 0.439 nan 8.290 nan 0.000 0.589 320 K N 0.085 120.454 120.400 -0.052 0.000 2.237 320 K HA 0.211 4.530 4.320 -0.001 0.000 0.270 320 K C 1.552 178.191 176.600 0.066 0.000 1.015 320 K CA -0.318 55.976 56.287 0.011 0.000 0.949 320 K CB 1.470 33.941 32.500 -0.049 0.000 0.976 320 K HN 0.502 nan 8.250 nan 0.000 0.472 321 R N 1.737 122.356 120.500 0.199 0.000 2.190 321 R HA -0.312 4.027 4.340 -0.001 0.000 0.255 321 R C 1.325 177.660 176.300 0.058 0.000 1.143 321 R CA 1.978 58.173 56.100 0.160 0.000 0.965 321 R CB 0.018 30.445 30.300 0.212 0.000 0.889 321 R HN 0.622 nan 8.270 nan 0.000 0.448 322 E N 0.210 120.434 120.200 0.040 0.000 2.110 322 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 322 E C 1.906 178.503 176.600 -0.005 0.000 0.988 322 E CA 1.411 57.819 56.400 0.014 0.000 0.804 322 E CB -0.039 29.666 29.700 0.009 0.000 0.745 322 E HN 0.550 nan 8.360 nan 0.000 0.458 323 E N 0.435 120.627 120.200 -0.013 0.000 2.028 323 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 323 E C 1.960 178.532 176.600 -0.047 0.000 0.988 323 E CA 0.591 56.971 56.400 -0.033 0.000 0.799 323 E CB -0.067 29.609 29.700 -0.040 0.000 0.755 323 E HN 0.180 nan 8.360 nan 0.000 0.447 324 N N 1.382 120.054 118.700 -0.047 0.000 2.060 324 N HA -0.125 4.614 4.740 -0.001 0.000 0.195 324 N C 0.497 175.974 175.510 -0.054 0.000 1.028 324 N CA 1.104 54.114 53.050 -0.066 0.000 0.861 324 N CB -0.490 37.951 38.487 -0.076 0.000 1.029 324 N HN 0.157 nan 8.380 nan 0.000 0.428 328 L N 1.801 122.986 121.223 -0.063 0.000 2.137 328 L HA -0.134 4.205 4.340 -0.001 0.000 0.213 328 L C 2.556 179.430 176.870 0.007 0.000 1.085 328 L CA 2.150 56.971 54.840 -0.032 0.000 0.760 328 L CB -0.893 41.152 42.059 -0.023 0.000 0.893 328 L HN 0.258 nan 8.230 nan 0.000 0.434 329 R N -0.902 119.602 120.500 0.007 0.000 2.055 329 R HA -0.026 4.314 4.340 -0.001 0.000 0.226 329 R C 1.986 178.325 176.300 0.066 0.000 1.135 329 R CA 0.797 56.917 56.100 0.034 0.000 0.959 329 R CB -0.202 30.112 30.300 0.025 0.000 0.854 329 R HN 0.246 nan 8.270 nan 0.000 0.431 330 E N 0.563 120.794 120.200 0.050 0.000 2.478 330 E HA -0.121 4.228 4.350 -0.001 0.000 0.198 330 E C 1.251 177.941 176.600 0.150 0.000 1.046 330 E CA 0.600 57.072 56.400 0.119 0.000 0.870 330 E CB 0.180 29.875 29.700 -0.008 0.000 0.818 330 E HN 0.150 nan 8.360 nan 0.000 0.527 331 L N 0.190 121.457 121.223 0.073 0.000 2.607 331 L HA 0.096 4.435 4.340 -0.001 0.000 0.228 331 L C 1.764 178.789 176.870 0.258 0.000 1.123 331 L CA 0.703 55.592 54.840 0.082 0.000 0.890 331 L CB 0.320 42.309 42.059 -0.117 0.000 1.103 331 L HN -0.078 nan 8.230 nan 0.000 0.468 332 E N -1.413 118.913 120.200 0.209 0.000 2.372 332 E HA -0.012 4.337 4.350 -0.001 0.000 0.201 332 E C 1.658 178.362 176.600 0.173 0.000 0.938 332 E CA 0.690 57.210 56.400 0.200 0.000 0.944 332 E CB 0.386 30.162 29.700 0.128 0.000 0.937 332 E HN 0.272 nan 8.360 nan 0.000 0.495 333 V N -0.341 119.678 119.914 0.175 0.000 3.623 333 V HA 0.110 4.229 4.120 -0.001 0.000 0.274 333 V C 1.123 177.307 176.094 0.150 0.000 1.244 333 V CA 0.532 62.907 62.300 0.125 0.000 1.182 333 V CB -0.671 31.220 31.823 0.114 0.000 0.925 333 V HN 0.175 nan 8.190 nan 0.000 0.462 334 F N 0.162 120.133 119.950 0.036 0.000 2.495 334 F HA 0.517 5.043 4.527 -0.001 0.000 0.271 334 F C 1.371 177.188 175.800 0.028 0.000 0.889 334 F CA 0.408 58.424 58.000 0.027 0.000 1.129 334 F CB 0.495 39.563 39.000 0.114 0.000 1.169 334 F HN -0.091 nan 8.300 nan 0.000 0.781 335 K N 0.000 120.562 120.400 0.270 0.000 2.780 335 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 335 K CA 0.000 56.310 56.287 0.039 0.000 0.838 335 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543