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 3lvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLPIYLDYS ATTPVDPRVA EKMMQFMTMD GTFGNPASRS HRFGWQAEEA DATA SEQUENCE VDIARNQIAD LVGADPREIV FTSGATESDN LAIKGAANFY QKKGKHIITS DATA SEQUENCE KTEHKAVLDT CRQLEREGFE VTYLAPQRNG IIDLKELEAA MRDDTILVSI DATA SEQUENCE MHVNNEIGVV QDIAAIGEMC RARGIIYHVD ATQSVGKLPI DLSQLKVDLM DATA SEQUENCE SFSGHKIYGP KGIGALYVRR KPRVRIEAQM HGGGHERGMR SGTLPVHQIV DATA SEQUENCE GMGEAYRIAK EEMATEMERL RGLRNRLWNG IKDIEEVYLN GDLEHGAPNI DATA SEQUENCE LNVSFNYVEG ESLIMALKDL AVSSGSXXXX XXLEPSYVLR ALGLNDELAH DATA SEQUENCE SSIRFSLGRF TTEEEIDYTI ELVRKSIGRL RDLSPLWEMY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N 0.500 120.876 120.400 -0.039 0.000 2.123 2 K HA 0.896 5.197 4.320 -0.031 0.000 0.248 2 K C -1.319 175.247 176.600 -0.057 0.000 0.969 2 K CA -0.530 55.736 56.287 -0.035 0.000 0.882 2 K CB 1.051 33.547 32.500 -0.006 0.000 1.080 2 K HN 0.565 nan 8.250 nan 0.000 0.441 3 L N 2.281 123.478 121.223 -0.043 0.000 2.381 3 L HA 0.618 4.940 4.340 -0.031 0.000 0.268 3 L C -1.792 175.078 176.870 -0.000 0.000 0.997 3 L CA -1.719 53.101 54.840 -0.034 0.000 0.818 3 L CB 1.697 43.732 42.059 -0.041 0.000 1.310 3 L HN 0.860 nan 8.230 nan 0.000 0.416 4 P HA 0.382 nan 4.420 nan 0.000 0.276 4 P C -0.690 176.637 177.300 0.046 0.000 1.252 4 P CA -0.426 62.694 63.100 0.032 0.000 0.802 4 P CB 0.857 32.587 31.700 0.049 0.000 1.035 5 I N 1.203 121.804 120.570 0.052 0.000 2.416 5 I HA 0.046 4.198 4.170 -0.031 0.000 0.288 5 I C 0.203 176.402 176.117 0.136 0.000 1.051 5 I CA -0.645 60.708 61.300 0.088 0.000 1.375 5 I CB 0.041 38.090 38.000 0.082 0.000 1.407 5 I HN 0.341 nan 8.210 nan 0.000 0.516 6 Y N 7.676 127.992 120.300 0.026 0.000 2.486 6 Y HA 0.315 4.845 4.550 -0.032 0.000 0.348 6 Y C 0.002 175.930 175.900 0.047 0.000 1.000 6 Y CA -0.098 57.981 58.100 -0.036 0.000 1.253 6 Y CB 0.377 38.732 38.460 -0.175 0.000 1.140 6 Y HN 0.443 nan 8.280 nan 0.000 0.526 7 L N 6.282 127.329 121.223 -0.294 0.000 3.186 7 L HA 0.260 4.581 4.340 -0.031 0.000 0.292 7 L C -0.231 176.468 176.870 -0.286 0.000 1.303 7 L CA 0.074 54.868 54.840 -0.077 0.000 0.940 7 L CB 0.360 42.506 42.059 0.145 0.000 1.358 7 L HN 0.517 nan 8.230 nan 0.000 0.581 8 D N -1.397 118.499 120.400 -0.840 0.000 2.819 8 D HA 0.106 4.727 4.640 -0.031 0.000 0.326 8 D C 1.086 177.191 176.300 -0.326 0.000 1.408 8 D CA -0.235 53.399 54.000 -0.610 0.000 0.811 8 D CB 0.325 40.713 40.800 -0.686 0.000 1.148 8 D HN 0.122 nan 8.370 nan 0.000 0.457 9 Y N -0.027 120.240 120.300 -0.055 0.000 2.384 9 Y HA -0.117 4.414 4.550 -0.032 0.000 0.289 9 Y C 2.403 178.322 175.900 0.032 0.000 1.152 9 Y CA 1.022 59.211 58.100 0.147 0.000 1.258 9 Y CB 0.005 38.554 38.460 0.149 0.000 0.979 9 Y HN 0.069 nan 8.280 nan 0.000 0.549 10 S N -0.774 114.998 115.700 0.121 0.000 2.461 10 S HA -0.046 4.406 4.470 -0.031 0.000 0.228 10 S C 2.228 176.853 174.600 0.042 0.000 1.005 10 S CA 0.637 58.867 58.200 0.050 0.000 0.942 10 S CB -0.226 62.991 63.200 0.028 0.000 0.776 10 S HN 0.519 nan 8.310 nan 0.000 0.514 11 A N 0.346 123.202 122.820 0.059 0.000 1.874 11 A HA 0.245 4.546 4.320 -0.031 0.000 0.214 11 A C 1.228 178.911 177.584 0.166 0.000 1.189 11 A CA 1.201 53.297 52.037 0.098 0.000 0.615 11 A CB -0.046 19.000 19.000 0.077 0.000 0.830 11 A HN 0.412 nan 8.150 nan 0.000 0.443 12 T N -2.413 112.247 114.554 0.177 0.000 2.770 12 T HA 0.472 4.804 4.350 -0.031 0.000 0.323 12 T C -1.029 173.752 174.700 0.135 0.000 1.683 12 T CA 0.082 62.312 62.100 0.215 0.000 1.024 12 T CB 0.960 70.008 68.868 0.300 0.000 1.557 12 T HN 0.737 nan 8.240 nan 0.000 0.494 13 T N 1.401 115.985 114.554 0.049 0.000 2.942 13 T HA 0.868 5.199 4.350 -0.031 0.000 0.289 13 T C -2.854 171.843 174.700 -0.005 0.000 1.044 13 T CA -1.787 60.316 62.100 0.005 0.000 1.023 13 T CB 1.622 70.337 68.868 -0.255 0.000 1.123 13 T HN 0.497 nan 8.240 nan 0.000 0.512 14 P HA 0.278 nan 4.420 nan 0.000 0.275 14 P C -0.363 177.020 177.300 0.138 0.000 1.228 14 P CA -0.459 62.612 63.100 -0.048 0.000 0.786 14 P CB 0.578 32.130 31.700 -0.247 0.000 0.927 15 V N 3.421 123.389 119.914 0.090 0.000 2.521 15 V HA -0.016 4.086 4.120 -0.031 0.000 0.286 15 V C 1.133 177.326 176.094 0.165 0.000 1.034 15 V CA 0.121 62.509 62.300 0.147 0.000 1.045 15 V CB -0.065 31.819 31.823 0.102 0.000 0.974 15 V HN 0.629 nan 8.190 nan 0.000 0.480 16 D N 7.113 127.646 120.400 0.223 0.000 2.458 16 D HA 0.041 4.662 4.640 -0.031 0.000 0.243 16 D C -1.502 174.882 176.300 0.139 0.000 1.146 16 D CA -1.289 52.823 54.000 0.187 0.000 0.877 16 D CB 1.912 42.805 40.800 0.156 0.000 1.176 16 D HN 0.245 nan 8.370 nan 0.000 0.461 17 P HA -0.142 nan 4.420 nan 0.000 0.216 17 P C 1.069 178.420 177.300 0.086 0.000 1.150 17 P CA 1.392 64.552 63.100 0.100 0.000 0.843 17 P CB 0.269 32.028 31.700 0.098 0.000 0.787 18 R N -0.860 119.689 120.500 0.081 0.000 2.075 18 R HA -0.062 4.260 4.340 -0.031 0.000 0.232 18 R C 2.194 178.549 176.300 0.092 0.000 1.126 18 R CA 1.081 57.226 56.100 0.075 0.000 0.963 18 R CB -1.517 28.819 30.300 0.060 0.000 0.858 18 R HN 0.077 nan 8.270 nan 0.000 0.435 19 V N 0.864 120.841 119.914 0.105 0.000 2.343 19 V HA -0.237 3.865 4.120 -0.031 0.000 0.247 19 V C 2.313 178.477 176.094 0.116 0.000 1.051 19 V CA 1.996 64.366 62.300 0.116 0.000 1.036 19 V CB -0.750 31.155 31.823 0.136 0.000 0.654 19 V HN 0.448 nan 8.190 nan 0.000 0.451 20 A N 0.747 123.633 122.820 0.110 0.000 1.930 20 A HA -0.233 4.069 4.320 -0.031 0.000 0.217 20 A C 2.228 179.875 177.584 0.105 0.000 1.175 20 A CA 1.738 53.837 52.037 0.104 0.000 0.627 20 A CB -0.446 18.606 19.000 0.087 0.000 0.815 20 A HN 0.783 nan 8.150 nan 0.000 0.443 21 E N -1.079 119.179 120.200 0.096 0.000 2.358 21 E HA -0.104 4.228 4.350 -0.031 0.000 0.195 21 E C 1.588 178.258 176.600 0.115 0.000 1.010 21 E CA 0.681 57.135 56.400 0.089 0.000 0.856 21 E CB -0.026 29.716 29.700 0.069 0.000 0.795 21 E HN 0.247 nan 8.360 nan 0.000 0.504 22 K N 0.924 121.411 120.400 0.144 0.000 2.044 22 K HA 0.050 4.352 4.320 -0.031 0.000 0.204 22 K C 2.090 178.879 176.600 0.314 0.000 1.049 22 K CA 1.291 57.705 56.287 0.213 0.000 0.945 22 K CB -0.282 32.328 32.500 0.183 0.000 0.724 22 K HN 0.285 nan 8.250 nan 0.000 0.440 23 M N 0.160 119.907 119.600 0.244 0.000 2.149 23 M HA -0.128 4.333 4.480 -0.031 0.000 0.261 23 M C 2.206 178.681 176.300 0.292 0.000 1.064 23 M CA 1.553 57.025 55.300 0.286 0.000 1.102 23 M CB -0.398 32.330 32.600 0.213 0.000 1.369 23 M HN 0.059 nan 8.290 nan 0.000 0.408 24 M N -0.419 119.292 119.600 0.185 0.000 2.358 24 M HA -0.212 4.250 4.480 -0.031 0.000 0.264 24 M C 1.510 177.856 176.300 0.076 0.000 1.064 24 M CA 1.496 56.863 55.300 0.111 0.000 1.093 24 M CB -0.304 32.338 32.600 0.070 0.000 1.401 24 M HN 0.310 nan 8.290 nan 0.000 0.440 25 Q N -0.959 118.883 119.800 0.070 0.000 2.403 25 Q HA 0.052 4.374 4.340 -0.031 0.000 0.203 25 Q C -0.324 175.408 176.000 -0.447 0.000 0.932 25 Q CA 0.315 56.007 55.803 -0.185 0.000 0.945 25 Q CB 0.325 28.888 28.738 -0.293 0.000 1.045 25 Q HN 0.419 nan 8.270 nan 0.000 0.511 26 F N -0.695 119.313 119.950 0.096 0.000 2.688 26 F HA 0.382 4.892 4.527 -0.028 0.000 0.376 26 F C 0.476 176.341 175.800 0.108 0.000 1.428 26 F CA -0.097 57.975 58.000 0.119 0.000 1.156 26 F CB 0.479 39.552 39.000 0.123 0.000 1.141 26 F HN -0.023 nan 8.300 nan 0.000 0.521 27 M N -1.615 118.087 119.600 0.169 0.000 1.943 27 M HA 0.102 4.563 4.480 -0.031 0.000 0.186 27 M C 0.986 177.316 176.300 0.051 0.000 1.568 27 M CA 0.341 55.675 55.300 0.058 0.000 0.920 27 M CB 0.588 33.159 32.600 -0.048 0.000 1.543 27 M HN 0.084 nan 8.290 nan 0.000 0.584 28 T N -0.852 113.713 114.554 0.018 0.000 2.770 28 T HA 0.263 4.595 4.350 -0.031 0.000 0.281 28 T C 0.812 175.453 174.700 -0.098 0.000 0.981 28 T CA -0.501 61.562 62.100 -0.061 0.000 0.955 28 T CB 1.030 69.864 68.868 -0.056 0.000 1.060 28 T HN 0.203 nan 8.240 nan 0.000 0.531 29 M N 1.323 120.774 119.600 -0.248 0.000 2.149 29 M HA -0.061 4.401 4.480 -0.031 0.000 0.261 29 M C 1.082 177.399 176.300 0.029 0.000 1.064 29 M CA 2.021 57.093 55.300 -0.379 0.000 1.102 29 M CB -1.065 31.353 32.600 -0.303 0.000 1.369 29 M HN 0.829 nan 8.290 nan 0.000 0.408 30 D N -0.877 119.551 120.400 0.047 0.000 2.336 30 D HA 0.308 4.929 4.640 -0.031 0.000 0.228 30 D C 0.782 177.139 176.300 0.095 0.000 1.120 30 D CA 0.160 54.217 54.000 0.093 0.000 0.839 30 D CB -0.511 40.310 40.800 0.035 0.000 0.932 30 D HN 0.380 nan 8.370 nan 0.000 0.509 31 G N -1.022 107.869 108.800 0.152 0.000 3.016 31 G HA2 0.438 4.379 3.960 -0.031 0.000 0.270 31 G HA3 0.438 4.379 3.960 -0.031 0.000 0.270 31 G C -0.358 174.647 174.900 0.175 0.000 1.352 31 G CA -0.901 44.241 45.100 0.069 0.000 1.060 31 G HN 0.008 nan 8.290 nan 0.000 0.538 32 T N 1.658 116.200 114.554 -0.021 0.000 3.688 32 T HA 0.156 4.488 4.350 -0.031 0.000 0.307 32 T C 0.727 175.565 174.700 0.229 0.000 1.382 32 T CA -0.102 62.041 62.100 0.071 0.000 1.136 32 T CB -0.668 68.233 68.868 0.054 0.000 1.207 32 T HN 0.452 nan 8.240 nan 0.000 0.854 33 F N -0.253 119.807 119.950 0.184 0.000 2.776 33 F HA 0.473 4.981 4.527 -0.032 0.000 0.300 33 F C 1.219 177.116 175.800 0.160 0.000 1.116 33 F CA -1.299 56.791 58.000 0.149 0.000 1.375 33 F CB -0.515 38.530 39.000 0.075 0.000 1.109 33 F HN 0.345 nan 8.300 nan 0.000 0.585 34 G N 1.508 110.085 108.800 -0.371 0.000 2.690 34 G HA2 -0.053 3.889 3.960 -0.031 0.000 0.239 34 G HA3 -0.053 3.889 3.960 -0.031 0.000 0.239 34 G C -0.695 174.205 174.900 0.001 0.000 1.233 34 G CA -0.463 44.508 45.100 -0.214 0.000 0.847 34 G HN 0.335 nan 8.290 nan 0.000 0.588 35 N N 1.077 119.794 118.700 0.028 0.000 2.422 35 N HA 0.224 4.945 4.740 -0.031 0.000 0.264 35 N C -1.454 174.036 175.510 -0.033 0.000 1.063 35 N CA -2.236 50.821 53.050 0.011 0.000 0.959 35 N CB 1.909 40.408 38.487 0.020 0.000 1.087 35 N HN 0.092 nan 8.380 nan 0.000 0.483 36 P HA 0.024 nan 4.420 nan 0.000 0.251 36 P C 0.079 177.292 177.300 -0.144 0.000 1.251 36 P CA 0.421 63.458 63.100 -0.106 0.000 0.763 36 P CB 0.171 31.808 31.700 -0.104 0.000 1.067 37 A N -1.014 121.739 122.820 -0.111 0.000 2.382 37 A HA 0.219 4.521 4.320 -0.031 0.000 0.228 37 A C 1.026 178.541 177.584 -0.115 0.000 1.217 37 A CA 0.077 52.059 52.037 -0.092 0.000 0.923 37 A CB -0.117 18.871 19.000 -0.020 0.000 0.979 37 A HN 0.056 nan 8.150 nan 0.000 0.515 38 S N 1.226 116.837 115.700 -0.148 0.000 2.494 38 S HA 0.395 4.847 4.470 -0.031 0.000 0.312 38 S C 1.377 175.808 174.600 -0.282 0.000 1.121 38 S CA 0.321 58.389 58.200 -0.221 0.000 1.068 38 S CB 0.743 63.755 63.200 -0.312 0.000 1.141 38 S HN 0.647 nan 8.310 nan 0.000 0.527 39 R N 1.571 121.976 120.500 -0.157 0.000 2.275 39 R HA 0.059 4.381 4.340 -0.031 0.000 0.199 39 R C 2.038 178.487 176.300 0.249 0.000 0.989 39 R CA 1.174 57.263 56.100 -0.018 0.000 1.016 39 R CB -1.074 29.223 30.300 -0.005 0.000 0.918 39 R HN 0.721 nan 8.270 nan 0.000 0.473 40 S N -0.108 115.627 115.700 0.058 0.000 2.558 40 S HA 0.030 4.482 4.470 -0.031 0.000 0.217 40 S C 0.663 175.378 174.600 0.191 0.000 0.975 40 S CA 0.223 58.501 58.200 0.129 0.000 0.912 40 S CB -0.485 62.791 63.200 0.126 0.000 0.776 40 S HN 0.856 nan 8.310 nan 0.000 0.526 41 H N -0.389 118.840 119.070 0.264 0.000 2.990 41 H HA 0.544 5.081 4.556 -0.030 0.000 0.343 41 H C 0.497 175.998 175.328 0.289 0.000 1.270 41 H CA -0.867 55.322 56.048 0.234 0.000 1.118 41 H CB 0.952 30.866 29.762 0.255 0.000 1.861 41 H HN 0.084 nan 8.280 nan 0.000 0.544 42 R N -0.146 120.544 120.500 0.318 0.000 2.189 42 R HA 0.064 4.386 4.340 -0.031 0.000 0.218 42 R C 1.008 177.393 176.300 0.141 0.000 1.074 42 R CA 1.192 57.380 56.100 0.147 0.000 0.991 42 R CB -0.884 29.379 30.300 -0.062 0.000 0.883 42 R HN 0.362 nan 8.270 nan 0.000 0.457 43 F N 1.185 121.302 119.950 0.280 0.000 2.161 43 F HA 0.005 4.514 4.527 -0.031 0.000 0.300 43 F C 2.562 178.400 175.800 0.062 0.000 1.089 43 F CA 1.849 59.909 58.000 0.100 0.000 1.282 43 F CB -0.585 38.419 39.000 0.007 0.000 1.010 43 F HN 0.314 nan 8.300 nan 0.000 0.485 44 G N -1.730 107.230 108.800 0.266 0.000 2.426 44 G HA2 -0.194 3.748 3.960 -0.031 0.000 0.214 44 G HA3 -0.194 3.748 3.960 -0.031 0.000 0.214 44 G C 1.223 176.133 174.900 0.018 0.000 1.156 44 G CA 0.141 45.264 45.100 0.039 0.000 0.802 44 G HN 0.331 nan 8.290 nan 0.000 0.534 45 W N 1.162 122.451 121.300 -0.018 0.000 2.402 45 W HA 0.064 4.708 4.660 -0.027 0.000 0.286 45 W C 2.947 179.467 176.519 0.000 0.000 1.221 45 W CA 1.080 58.416 57.345 -0.014 0.000 1.257 45 W CB 0.091 29.540 29.460 -0.018 0.000 1.120 45 W HN 0.223 nan 8.180 nan 0.000 0.551 46 Q N -0.685 119.245 119.800 0.216 0.000 2.187 46 Q HA -0.031 4.291 4.340 -0.031 0.000 0.199 46 Q C 2.353 178.435 176.000 0.137 0.000 0.957 46 Q CA 1.280 57.171 55.803 0.146 0.000 0.857 46 Q CB -0.498 28.289 28.738 0.082 0.000 0.929 46 Q HN 0.285 nan 8.270 nan 0.000 0.453 47 A N 1.402 124.289 122.820 0.112 0.000 1.969 47 A HA -0.207 4.095 4.320 -0.031 0.000 0.218 47 A C 1.889 179.480 177.584 0.012 0.000 1.169 47 A CA 1.367 53.460 52.037 0.094 0.000 0.635 47 A CB -0.345 18.693 19.000 0.064 0.000 0.810 47 A HN 0.372 nan 8.150 nan 0.000 0.445 48 E N -0.473 119.717 120.200 -0.018 0.000 2.150 48 E HA -0.220 4.112 4.350 -0.031 0.000 0.193 48 E C 1.898 178.488 176.600 -0.016 0.000 0.985 48 E CA 1.205 57.566 56.400 -0.065 0.000 0.814 48 E CB -0.028 29.573 29.700 -0.165 0.000 0.752 48 E HN 0.615 nan 8.360 nan 0.000 0.466 49 E N 0.533 120.758 120.200 0.042 0.000 2.072 49 E HA -0.125 4.206 4.350 -0.031 0.000 0.191 49 E C 1.729 178.352 176.600 0.038 0.000 0.985 49 E CA 1.466 57.904 56.400 0.064 0.000 0.801 49 E CB -0.285 29.478 29.700 0.106 0.000 0.750 49 E HN 0.299 nan 8.360 nan 0.000 0.452 50 A N 0.143 122.981 122.820 0.029 0.000 1.902 50 A HA -0.122 4.180 4.320 -0.031 0.000 0.217 50 A C 2.489 179.991 177.584 -0.135 0.000 1.181 50 A CA 1.583 53.584 52.037 -0.059 0.000 0.623 50 A CB -0.787 18.113 19.000 -0.166 0.000 0.818 50 A HN 0.202 nan 8.150 nan 0.000 0.443 51 V N 0.442 120.277 119.914 -0.132 0.000 2.392 51 V HA -0.279 3.822 4.120 -0.031 0.000 0.249 51 V C 2.296 178.385 176.094 -0.007 0.000 1.059 51 V CA 2.551 64.769 62.300 -0.138 0.000 1.051 51 V CB -0.797 30.942 31.823 -0.141 0.000 0.658 51 V HN 0.728 nan 8.190 nan 0.000 0.455 52 D N -0.241 120.166 120.400 0.012 0.000 2.123 52 D HA -0.110 4.512 4.640 -0.031 0.000 0.200 52 D C 2.007 178.334 176.300 0.045 0.000 0.976 52 D CA 1.099 55.127 54.000 0.046 0.000 0.831 52 D CB -0.108 40.715 40.800 0.037 0.000 0.974 52 D HN 0.418 nan 8.370 nan 0.000 0.469 53 I N 0.526 121.113 120.570 0.028 0.000 2.163 53 I HA -0.279 3.873 4.170 -0.031 0.000 0.243 53 I C 2.439 178.573 176.117 0.028 0.000 1.085 53 I CA 1.220 62.537 61.300 0.028 0.000 1.347 53 I CB -0.382 37.633 38.000 0.026 0.000 1.044 53 I HN 0.064 nan 8.210 nan 0.000 0.408 54 A N 0.462 123.290 122.820 0.013 0.000 1.930 54 A HA -0.212 4.089 4.320 -0.031 0.000 0.217 54 A C 2.443 180.088 177.584 0.103 0.000 1.175 54 A CA 1.419 53.473 52.037 0.029 0.000 0.627 54 A CB -0.601 18.377 19.000 -0.037 0.000 0.815 54 A HN 0.333 nan 8.150 nan 0.000 0.443 55 R N -0.218 120.386 120.500 0.173 0.000 2.096 55 R HA -0.105 4.216 4.340 -0.031 0.000 0.235 55 R C 1.705 178.017 176.300 0.020 0.000 1.127 55 R CA 1.506 57.690 56.100 0.140 0.000 0.968 55 R CB -0.227 30.170 30.300 0.162 0.000 0.861 55 R HN 0.564 nan 8.270 nan 0.000 0.440 56 N N 0.323 119.042 118.700 0.032 0.000 2.250 56 N HA -0.119 4.603 4.740 -0.031 0.000 0.181 56 N C 1.635 177.154 175.510 0.015 0.000 1.017 56 N CA 0.972 54.033 53.050 0.019 0.000 0.866 56 N CB 0.029 38.532 38.487 0.026 0.000 0.985 56 N HN 0.384 nan 8.380 nan 0.000 0.429 57 Q N 0.718 120.532 119.800 0.024 0.000 2.084 57 Q HA -0.025 4.297 4.340 -0.031 0.000 0.202 57 Q C 2.113 178.137 176.000 0.041 0.000 0.978 57 Q CA 0.977 56.804 55.803 0.039 0.000 0.844 57 Q CB 0.000 28.771 28.738 0.055 0.000 0.898 57 Q HN 0.393 nan 8.270 nan 0.000 0.426 58 I N 0.351 120.897 120.570 -0.041 0.000 2.252 58 I HA -0.254 3.898 4.170 -0.031 0.000 0.245 58 I C 2.376 178.444 176.117 -0.081 0.000 1.102 58 I CA 0.913 62.109 61.300 -0.172 0.000 1.385 58 I CB -0.387 37.371 38.000 -0.404 0.000 1.064 58 I HN 0.166 nan 8.210 nan 0.000 0.414 59 A N 0.483 123.271 122.820 -0.053 0.000 1.930 59 A HA -0.211 4.091 4.320 -0.031 0.000 0.217 59 A C 1.909 179.481 177.584 -0.020 0.000 1.175 59 A CA 1.827 53.850 52.037 -0.023 0.000 0.627 59 A CB -0.521 18.480 19.000 0.002 0.000 0.815 59 A HN 0.326 nan 8.150 nan 0.000 0.443 60 D N -0.160 120.238 120.400 -0.004 0.000 2.218 60 D HA -0.122 4.500 4.640 -0.031 0.000 0.204 60 D C 1.823 178.114 176.300 -0.014 0.000 0.976 60 D CA 0.586 54.584 54.000 -0.003 0.000 0.853 60 D CB -0.270 40.536 40.800 0.010 0.000 0.939 60 D HN 0.401 nan 8.370 nan 0.000 0.481 61 L N 0.857 122.076 121.223 -0.006 0.000 2.056 61 L HA -0.101 4.221 4.340 -0.031 0.000 0.207 61 L C 1.872 178.691 176.870 -0.085 0.000 1.078 61 L CA 1.273 56.093 54.840 -0.033 0.000 0.749 61 L CB 0.026 42.088 42.059 0.005 0.000 0.901 61 L HN 0.000 nan 8.230 nan 0.000 0.433 62 V N -3.206 116.636 119.914 -0.120 0.000 3.514 62 V HA 0.416 4.518 4.120 -0.031 0.000 0.301 62 V C 1.116 177.129 176.094 -0.134 0.000 1.346 62 V CA 0.261 62.465 62.300 -0.161 0.000 1.156 62 V CB -0.664 31.004 31.823 -0.258 0.000 1.029 62 V HN 0.536 nan 8.190 nan 0.000 0.428 63 G N 0.162 108.912 108.800 -0.084 0.000 2.295 63 G HA2 0.018 3.959 3.960 -0.031 0.000 0.287 63 G HA3 0.018 3.959 3.960 -0.031 0.000 0.287 63 G C 0.207 175.076 174.900 -0.051 0.000 1.055 63 G CA 0.560 45.625 45.100 -0.059 0.000 0.922 63 G HN 1.601 nan 8.290 nan 0.000 0.503 64 A N -0.906 121.896 122.820 -0.030 0.000 2.309 64 A HA 0.799 5.101 4.320 -0.031 0.000 0.317 64 A C -0.019 177.610 177.584 0.075 0.000 1.134 64 A CA -0.118 51.951 52.037 0.054 0.000 0.866 64 A CB 1.172 20.244 19.000 0.120 0.000 1.329 64 A HN 0.374 nan 8.150 nan 0.000 0.477 65 D N -0.138 120.330 120.400 0.114 0.000 2.177 65 D HA 0.299 4.921 4.640 -0.031 0.000 0.247 65 D C -1.628 174.701 176.300 0.050 0.000 1.063 65 D CA -1.660 52.378 54.000 0.064 0.000 0.867 65 D CB 1.604 42.435 40.800 0.051 0.000 1.168 65 D HN 0.132 nan 8.370 nan 0.000 0.445 66 P HA -0.141 nan 4.420 nan 0.000 0.218 66 P C 0.970 178.256 177.300 -0.023 0.000 1.146 66 P CA 0.927 64.025 63.100 -0.003 0.000 0.813 66 P CB 0.244 31.947 31.700 0.005 0.000 0.778 67 R N -0.046 120.445 120.500 -0.015 0.000 2.280 67 R HA -0.030 4.292 4.340 -0.031 0.000 0.207 67 R C 1.832 178.091 176.300 -0.067 0.000 1.043 67 R CA 0.773 56.851 56.100 -0.036 0.000 1.006 67 R CB -0.277 30.007 30.300 -0.027 0.000 0.885 67 R HN 0.380 nan 8.270 nan 0.000 0.467 68 E N 0.016 120.184 120.200 -0.053 0.000 2.479 68 E HA 0.062 4.393 4.350 -0.031 0.000 0.193 68 E C -0.219 176.319 176.600 -0.102 0.000 1.049 68 E CA 0.027 56.353 56.400 -0.122 0.000 0.870 68 E CB 0.524 30.170 29.700 -0.090 0.000 0.944 68 E HN 0.096 nan 8.360 nan 0.000 0.492 69 I N 2.344 122.860 120.570 -0.090 0.000 2.297 69 I HA 0.158 4.309 4.170 -0.031 0.000 0.291 69 I C -0.178 175.752 176.117 -0.311 0.000 1.033 69 I CA -0.482 60.716 61.300 -0.170 0.000 1.253 69 I CB 1.062 38.918 38.000 -0.239 0.000 1.396 69 I HN -0.245 nan 8.210 nan 0.000 0.476 70 V N 7.579 127.324 119.914 -0.283 0.000 2.384 70 V HA 0.364 4.465 4.120 -0.031 0.000 0.287 70 V C -0.023 175.920 176.094 -0.252 0.000 1.020 70 V CA -0.661 61.497 62.300 -0.237 0.000 0.850 70 V CB 1.363 33.098 31.823 -0.148 0.000 0.987 70 V HN 0.347 nan 8.190 nan 0.000 0.436 71 F N 3.789 123.713 119.950 -0.044 0.000 2.456 71 F HA 0.478 4.984 4.527 -0.036 0.000 0.358 71 F C 1.132 176.901 175.800 -0.052 0.000 1.095 71 F CA 0.177 58.148 58.000 -0.049 0.000 1.216 71 F CB 1.416 40.380 39.000 -0.060 0.000 1.125 71 F HN 0.641 nan 8.300 nan 0.000 0.549 72 T N -2.172 112.475 114.554 0.156 0.000 2.724 72 T HA 0.299 4.631 4.350 -0.031 0.000 0.274 72 T C 0.709 175.447 174.700 0.063 0.000 0.984 72 T CA -0.122 62.018 62.100 0.067 0.000 1.024 72 T CB 1.258 70.135 68.868 0.015 0.000 1.320 72 T HN 0.432 nan 8.240 nan 0.000 0.555 73 S N -1.320 114.398 115.700 0.031 0.000 2.575 73 S HA 0.572 5.024 4.470 -0.031 0.000 0.215 73 S C 1.016 175.637 174.600 0.036 0.000 0.966 73 S CA 0.174 58.386 58.200 0.021 0.000 0.911 73 S CB -0.672 62.533 63.200 0.008 0.000 0.780 73 S HN 1.709 nan 8.310 nan 0.000 0.514 74 G N -0.422 108.408 108.800 0.050 0.000 2.337 74 G HA2 0.465 4.406 3.960 -0.031 0.000 0.298 74 G HA3 0.465 4.406 3.960 -0.031 0.000 0.298 74 G C 0.359 175.289 174.900 0.050 0.000 1.335 74 G CA -0.263 44.881 45.100 0.073 0.000 0.875 74 G HN 0.566 nan 8.290 nan 0.000 0.579 75 A N -0.825 122.029 122.820 0.057 0.000 1.972 75 A HA 0.146 4.448 4.320 -0.031 0.000 0.219 75 A C 2.459 180.041 177.584 -0.004 0.000 1.169 75 A CA 2.980 55.021 52.037 0.007 0.000 0.635 75 A CB -0.951 18.037 19.000 -0.021 0.000 0.810 75 A HN 1.091 nan 8.150 nan 0.000 0.446 76 T N -0.422 114.142 114.554 0.018 0.000 2.652 76 T HA -0.189 4.143 4.350 -0.031 0.000 0.267 76 T C 1.886 176.597 174.700 0.019 0.000 1.039 76 T CA 1.659 63.783 62.100 0.040 0.000 1.153 76 T CB -0.238 68.670 68.868 0.067 0.000 0.863 76 T HN 0.744 nan 8.240 nan 0.000 0.428 77 E N 0.598 120.803 120.200 0.008 0.000 2.077 77 E HA -0.130 4.201 4.350 -0.031 0.000 0.193 77 E C 2.341 178.918 176.600 -0.038 0.000 0.989 77 E CA 1.246 57.639 56.400 -0.011 0.000 0.800 77 E CB -0.088 29.608 29.700 -0.007 0.000 0.746 77 E HN 0.341 nan 8.360 nan 0.000 0.452 78 S N 1.103 116.778 115.700 -0.041 0.000 2.359 78 S HA -0.181 4.271 4.470 -0.031 0.000 0.224 78 S C 1.465 176.009 174.600 -0.093 0.000 1.035 78 S CA 1.488 59.643 58.200 -0.076 0.000 1.018 78 S CB -0.370 62.774 63.200 -0.095 0.000 0.876 78 S HN 0.370 nan 8.310 nan 0.000 0.448 79 D N 1.238 121.607 120.400 -0.052 0.000 2.117 79 D HA -0.046 4.576 4.640 -0.031 0.000 0.197 79 D C 1.754 177.960 176.300 -0.156 0.000 0.987 79 D CA 0.961 54.909 54.000 -0.086 0.000 0.829 79 D CB -0.686 40.139 40.800 0.041 0.000 0.961 79 D HN 0.309 nan 8.370 nan 0.000 0.460 80 N N 0.406 119.055 118.700 -0.085 0.000 2.084 80 N HA -0.073 4.648 4.740 -0.031 0.000 0.190 80 N C 1.865 177.306 175.510 -0.115 0.000 1.030 80 N CA 0.366 53.367 53.050 -0.083 0.000 0.849 80 N CB -0.217 38.246 38.487 -0.041 0.000 1.012 80 N HN 0.112 nan 8.380 nan 0.000 0.423 81 L N 0.228 121.381 121.223 -0.116 0.000 1.994 81 L HA -0.149 4.173 4.340 -0.031 0.000 0.208 81 L C 2.121 178.895 176.870 -0.161 0.000 1.071 81 L CA 1.391 56.159 54.840 -0.120 0.000 0.745 81 L CB -0.513 41.481 42.059 -0.109 0.000 0.892 81 L HN 0.219 nan 8.230 nan 0.000 0.431 82 A N 0.265 122.946 122.820 -0.232 0.000 1.865 82 A HA -0.239 4.063 4.320 -0.031 0.000 0.217 82 A C 2.070 179.476 177.584 -0.297 0.000 1.191 82 A CA 1.981 53.836 52.037 -0.303 0.000 0.623 82 A CB -0.763 17.919 19.000 -0.529 0.000 0.826 82 A HN 0.466 nan 8.150 nan 0.000 0.444 83 I N -0.728 119.628 120.570 -0.358 0.000 2.163 83 I HA -0.242 3.910 4.170 -0.031 0.000 0.240 83 I C 2.491 178.483 176.117 -0.208 0.000 1.081 83 I CA 1.669 62.806 61.300 -0.271 0.000 1.353 83 I CB -0.346 37.505 38.000 -0.248 0.000 1.054 83 I HN 0.269 nan 8.210 nan 0.000 0.407 84 K N 0.876 121.168 120.400 -0.179 0.000 2.097 84 K HA -0.077 4.225 4.320 -0.031 0.000 0.205 84 K C 2.184 178.726 176.600 -0.097 0.000 1.050 84 K CA 1.387 57.582 56.287 -0.153 0.000 0.938 84 K CB -0.458 31.983 32.500 -0.098 0.000 0.718 84 K HN 0.432 nan 8.250 nan 0.000 0.442 85 G N 1.241 109.991 108.800 -0.082 0.000 2.421 85 G HA2 -0.249 3.692 3.960 -0.031 0.000 0.216 85 G HA3 -0.249 3.692 3.960 -0.031 0.000 0.216 85 G C 1.624 176.535 174.900 0.019 0.000 1.171 85 G CA 0.927 46.005 45.100 -0.037 0.000 0.775 85 G HN 0.350 nan 8.290 nan 0.000 0.543 86 A N 0.982 123.808 122.820 0.010 0.000 1.929 86 A HA 0.424 4.726 4.320 -0.031 0.000 0.216 86 A C 2.786 180.492 177.584 0.203 0.000 1.176 86 A CA 1.889 54.022 52.037 0.160 0.000 0.628 86 A CB -0.683 18.384 19.000 0.112 0.000 0.816 86 A HN 0.712 nan 8.150 nan 0.000 0.444 87 A N 0.464 123.281 122.820 -0.005 0.000 1.908 87 A HA -0.206 4.096 4.320 -0.031 0.000 0.218 87 A C 1.970 179.603 177.584 0.082 0.000 1.181 87 A CA 1.736 53.696 52.037 -0.128 0.000 0.627 87 A CB -0.599 18.022 19.000 -0.632 0.000 0.818 87 A HN 0.568 nan 8.150 nan 0.000 0.445 88 N N -1.564 117.188 118.700 0.087 0.000 2.216 88 N HA -0.069 4.653 4.740 -0.031 0.000 0.183 88 N C 1.518 177.115 175.510 0.145 0.000 1.017 88 N CA 1.221 54.385 53.050 0.191 0.000 0.861 88 N CB -0.334 38.228 38.487 0.126 0.000 0.986 88 N HN 0.560 nan 8.380 nan 0.000 0.428 89 F N 0.433 120.359 119.950 -0.040 0.000 2.206 89 F HA -0.094 4.409 4.527 -0.040 0.000 0.298 89 F C 0.941 176.566 175.800 -0.291 0.000 1.090 89 F CA 1.137 59.002 58.000 -0.226 0.000 1.323 89 F CB 0.044 38.794 39.000 -0.416 0.000 1.028 89 F HN -0.023 nan 8.300 nan 0.000 0.492 90 Y N 0.543 121.005 120.300 0.270 0.000 2.658 90 Y HA 0.097 4.625 4.550 -0.036 0.000 0.276 90 Y C 1.886 177.870 175.900 0.141 0.000 1.167 90 Y CA -0.228 57.989 58.100 0.196 0.000 1.230 90 Y CB -0.634 37.950 38.460 0.206 0.000 1.144 90 Y HN 0.227 nan 8.280 nan 0.000 0.529 91 Q N 0.197 120.139 119.800 0.237 0.000 2.364 91 Q HA -0.129 4.192 4.340 -0.031 0.000 0.207 91 Q C 1.273 177.334 176.000 0.101 0.000 0.970 91 Q CA 1.110 57.043 55.803 0.217 0.000 0.888 91 Q CB -0.179 28.681 28.738 0.204 0.000 0.951 91 Q HN 0.356 nan 8.270 nan 0.000 0.469 92 K N 0.379 120.817 120.400 0.064 0.000 2.365 92 K HA 0.003 4.304 4.320 -0.031 0.000 0.199 92 K C 1.474 178.111 176.600 0.061 0.000 1.045 92 K CA 0.546 56.851 56.287 0.030 0.000 0.962 92 K CB 0.238 32.732 32.500 -0.009 0.000 0.759 92 K HN 0.118 nan 8.250 nan 0.000 0.469 93 K N 0.135 120.604 120.400 0.115 0.000 2.379 93 K HA 0.109 4.411 4.320 -0.031 0.000 0.194 93 K C 0.806 177.465 176.600 0.098 0.000 1.031 93 K CA 0.273 56.627 56.287 0.111 0.000 1.037 93 K CB 1.152 33.744 32.500 0.153 0.000 0.824 93 K HN 0.258 nan 8.250 nan 0.000 0.516 94 G N 0.530 109.397 108.800 0.112 0.000 2.353 94 G HA2 0.071 4.012 3.960 -0.031 0.000 0.308 94 G HA3 0.071 4.012 3.960 -0.031 0.000 0.308 94 G C -1.174 173.825 174.900 0.164 0.000 1.418 94 G CA -0.825 44.342 45.100 0.111 0.000 0.966 94 G HN -0.020 nan 8.290 nan 0.000 0.638 95 K N 0.136 120.634 120.400 0.162 0.000 2.826 95 K HA 0.152 4.454 4.320 -0.031 0.000 0.206 95 K C -0.136 176.666 176.600 0.336 0.000 1.116 95 K CA -0.518 55.923 56.287 0.257 0.000 1.045 95 K CB 0.770 33.224 32.500 -0.076 0.000 0.758 95 K HN 0.595 nan 8.250 nan 0.000 0.465 96 H N 1.135 120.298 119.070 0.155 0.000 2.459 96 H HA 0.427 4.967 4.556 -0.027 0.000 0.332 96 H C -1.036 174.333 175.328 0.069 0.000 1.094 96 H CA -0.445 55.661 56.048 0.098 0.000 1.224 96 H CB 0.847 30.638 29.762 0.048 0.000 1.449 96 H HN 0.048 nan 8.280 nan 0.000 0.484 97 I N 6.342 126.588 120.570 -0.539 0.000 2.608 97 I HA 0.309 4.460 4.170 -0.031 0.000 0.295 97 I C -0.351 175.411 176.117 -0.591 0.000 1.049 97 I CA -0.893 60.142 61.300 -0.440 0.000 1.063 97 I CB 2.453 40.305 38.000 -0.247 0.000 1.248 97 I HN 0.438 nan 8.210 nan 0.000 0.424 98 I N 3.782 124.131 120.570 -0.368 0.000 2.474 98 I HA 0.560 4.711 4.170 -0.031 0.000 0.294 98 I C -0.051 175.975 176.117 -0.150 0.000 1.005 98 I CA -0.239 60.909 61.300 -0.254 0.000 1.113 98 I CB 2.227 40.151 38.000 -0.127 0.000 1.289 98 I HN 0.580 nan 8.210 nan 0.000 0.436 99 T N 2.599 117.063 114.554 -0.150 0.000 2.645 99 T HA 0.419 4.751 4.350 -0.031 0.000 0.300 99 T C -1.360 173.363 174.700 0.038 0.000 1.210 99 T CA -0.379 61.699 62.100 -0.038 0.000 1.034 99 T CB 1.989 70.834 68.868 -0.039 0.000 1.537 99 T HN 0.550 nan 8.240 nan 0.000 0.492 100 S N -0.326 115.443 115.700 0.116 0.000 2.532 100 S HA 0.473 4.925 4.470 -0.031 0.000 0.301 100 S C 0.746 175.474 174.600 0.213 0.000 1.083 100 S CA -0.572 57.716 58.200 0.146 0.000 1.025 100 S CB 1.388 64.660 63.200 0.119 0.000 1.056 100 S HN 0.678 nan 8.310 nan 0.000 0.494 101 K N 1.051 121.568 120.400 0.196 0.000 2.362 101 K HA -0.042 4.259 4.320 -0.031 0.000 0.200 101 K C 1.297 178.030 176.600 0.220 0.000 1.046 101 K CA 1.544 57.942 56.287 0.184 0.000 0.952 101 K CB -0.163 32.415 32.500 0.131 0.000 0.753 101 K HN 0.802 nan 8.250 nan 0.000 0.466 102 T N -1.464 113.205 114.554 0.192 0.000 3.145 102 T HA 0.145 4.477 4.350 -0.031 0.000 0.255 102 T C 0.211 175.037 174.700 0.209 0.000 1.039 102 T CA -0.460 61.750 62.100 0.183 0.000 0.928 102 T CB 0.196 69.104 68.868 0.067 0.000 1.029 102 T HN -0.121 nan 8.240 nan 0.000 0.554 103 E N 2.030 122.371 120.200 0.236 0.000 2.390 103 E HA 0.137 4.468 4.350 -0.031 0.000 0.261 103 E C -0.098 176.674 176.600 0.286 0.000 1.076 103 E CA -0.220 56.314 56.400 0.224 0.000 0.905 103 E CB 0.581 30.400 29.700 0.198 0.000 0.984 103 E HN 0.595 nan 8.360 nan 0.000 0.427 104 H N 1.889 121.062 119.070 0.172 0.000 2.929 104 H HA -0.050 4.483 4.556 -0.039 0.000 0.358 104 H C 1.144 176.556 175.328 0.140 0.000 1.111 104 H CA 0.329 56.483 56.048 0.178 0.000 1.409 104 H CB 0.738 30.571 29.762 0.118 0.000 1.373 104 H HN 0.190 nan 8.280 nan 0.000 0.610 105 K N 3.493 123.648 120.400 -0.408 0.000 2.127 105 K HA -0.191 4.110 4.320 -0.031 0.000 0.208 105 K C 2.097 178.699 176.600 0.003 0.000 1.047 105 K CA 1.386 57.529 56.287 -0.240 0.000 0.927 105 K CB -0.785 31.528 32.500 -0.312 0.000 0.716 105 K HN 0.728 nan 8.250 nan 0.000 0.450 106 A N 0.684 123.671 122.820 0.279 0.000 1.978 106 A HA -0.141 4.161 4.320 -0.031 0.000 0.220 106 A C 2.494 180.163 177.584 0.141 0.000 1.170 106 A CA 1.805 53.989 52.037 0.244 0.000 0.636 106 A CB -0.451 18.731 19.000 0.304 0.000 0.810 106 A HN 0.091 nan 8.150 nan 0.000 0.448 107 V N -0.306 119.709 119.914 0.170 0.000 2.331 107 V HA -0.144 3.958 4.120 -0.031 0.000 0.242 107 V C 2.519 178.675 176.094 0.103 0.000 1.034 107 V CA 1.549 63.924 62.300 0.126 0.000 1.027 107 V CB -0.675 31.251 31.823 0.172 0.000 0.667 107 V HN 0.551 nan 8.190 nan 0.000 0.457 108 L N -0.065 121.216 121.223 0.097 0.000 2.017 108 L HA -0.185 4.137 4.340 -0.031 0.000 0.208 108 L C 2.341 179.241 176.870 0.050 0.000 1.073 108 L CA 1.667 56.562 54.840 0.092 0.000 0.745 108 L CB -0.730 41.297 42.059 -0.053 0.000 0.894 108 L HN 0.336 nan 8.230 nan 0.000 0.432 109 D N -0.833 119.564 120.400 -0.006 0.000 2.178 109 D HA -0.122 4.500 4.640 -0.031 0.000 0.202 109 D C 2.183 178.491 176.300 0.015 0.000 0.974 109 D CA 1.230 55.222 54.000 -0.013 0.000 0.841 109 D CB -0.085 40.696 40.800 -0.031 0.000 0.953 109 D HN 0.221 nan 8.370 nan 0.000 0.478 110 T N -0.076 114.490 114.554 0.020 0.000 2.746 110 T HA -0.133 4.199 4.350 -0.031 0.000 0.267 110 T C 2.195 176.893 174.700 -0.002 0.000 1.039 110 T CA 0.861 62.960 62.100 -0.001 0.000 1.142 110 T CB -0.384 68.470 68.868 -0.023 0.000 0.866 110 T HN 0.241 nan 8.240 nan 0.000 0.444 111 C N 1.137 120.455 119.300 0.031 0.000 2.425 111 C HA 0.016 4.458 4.460 -0.031 0.000 0.277 111 C C 2.850 177.904 174.990 0.106 0.000 1.280 111 C CA 0.393 59.435 59.018 0.041 0.000 1.744 111 C CB -0.987 26.799 27.740 0.077 0.000 1.989 111 C HN 0.526 nan 8.230 nan 0.000 0.491 112 R N 0.393 120.971 120.500 0.130 0.000 2.092 112 R HA -0.159 4.162 4.340 -0.031 0.000 0.231 112 R C 2.287 178.632 176.300 0.075 0.000 1.119 112 R CA 1.469 57.635 56.100 0.110 0.000 0.970 112 R CB -0.377 29.949 30.300 0.044 0.000 0.864 112 R HN 0.472 nan 8.270 nan 0.000 0.440 113 Q N 1.142 120.972 119.800 0.049 0.000 2.124 113 Q HA -0.100 4.221 4.340 -0.031 0.000 0.202 113 Q C 1.786 177.831 176.000 0.073 0.000 0.977 113 Q CA 1.547 57.378 55.803 0.046 0.000 0.850 113 Q CB -0.181 28.572 28.738 0.025 0.000 0.901 113 Q HN 0.358 nan 8.270 nan 0.000 0.429 114 L N -0.101 121.159 121.223 0.061 0.000 2.156 114 L HA -0.087 4.235 4.340 -0.031 0.000 0.208 114 L C 2.253 179.278 176.870 0.259 0.000 1.095 114 L CA 1.129 56.035 54.840 0.110 0.000 0.770 114 L CB -0.346 41.631 42.059 -0.137 0.000 0.914 114 L HN 0.301 nan 8.230 nan 0.000 0.439 115 E N 0.228 120.533 120.200 0.174 0.000 2.110 115 E HA -0.200 4.132 4.350 -0.031 0.000 0.193 115 E C 2.214 178.893 176.600 0.131 0.000 0.988 115 E CA 0.895 57.395 56.400 0.168 0.000 0.804 115 E CB 0.014 29.802 29.700 0.148 0.000 0.745 115 E HN 0.434 nan 8.360 nan 0.000 0.458 116 R N 0.693 121.259 120.500 0.109 0.000 2.237 116 R HA -0.074 4.247 4.340 -0.031 0.000 0.219 116 R C 1.350 177.701 176.300 0.086 0.000 1.080 116 R CA 0.774 56.922 56.100 0.079 0.000 0.995 116 R CB 0.029 30.365 30.300 0.061 0.000 0.875 116 R HN 0.201 nan 8.270 nan 0.000 0.462 117 E N -0.772 119.511 120.200 0.139 0.000 2.476 117 E HA 0.120 4.452 4.350 -0.031 0.000 0.196 117 E C 0.660 177.300 176.600 0.067 0.000 1.029 117 E CA 0.288 56.773 56.400 0.142 0.000 0.896 117 E CB 1.113 30.956 29.700 0.239 0.000 1.012 117 E HN 0.487 nan 8.360 nan 0.000 0.475 118 G N 0.936 109.763 108.800 0.045 0.000 2.201 118 G HA2 -0.231 3.711 3.960 -0.031 0.000 0.212 118 G HA3 -0.231 3.711 3.960 -0.031 0.000 0.212 118 G C -0.008 174.805 174.900 -0.144 0.000 0.994 118 G CA -0.604 44.445 45.100 -0.086 0.000 0.644 118 G HN 0.155 nan 8.290 nan 0.000 0.508 119 F N 1.460 121.427 119.950 0.028 0.000 2.382 119 F HA 0.570 5.091 4.527 -0.011 0.000 0.331 119 F C 0.884 176.705 175.800 0.036 0.000 1.121 119 F CA -0.062 57.955 58.000 0.029 0.000 1.183 119 F CB 0.977 39.986 39.000 0.015 0.000 1.207 119 F HN 0.114 nan 8.300 nan 0.000 0.555 120 E N 1.754 122.099 120.200 0.241 0.000 2.151 120 E HA 0.566 4.897 4.350 -0.031 0.000 0.275 120 E C -1.824 174.845 176.600 0.115 0.000 0.936 120 E CA -0.555 55.956 56.400 0.186 0.000 0.777 120 E CB 1.432 31.261 29.700 0.214 0.000 1.108 120 E HN 0.420 nan 8.360 nan 0.000 0.401 121 V N 3.617 123.548 119.914 0.028 0.000 2.604 121 V HA 0.340 4.442 4.120 -0.031 0.000 0.305 121 V C -0.296 175.654 176.094 -0.240 0.000 1.043 121 V CA -0.778 61.391 62.300 -0.219 0.000 0.888 121 V CB 2.102 33.712 31.823 -0.354 0.000 0.995 121 V HN 0.749 nan 8.190 nan 0.000 0.429 122 T N 4.480 118.850 114.554 -0.305 0.000 2.756 122 T HA 0.522 4.853 4.350 -0.031 0.000 0.290 122 T C -0.889 173.649 174.700 -0.270 0.000 0.985 122 T CA -0.070 61.950 62.100 -0.134 0.000 0.955 122 T CB 0.184 69.092 68.868 0.066 0.000 0.930 122 T HN 0.433 nan 8.240 nan 0.000 0.451 123 Y N 3.400 123.721 120.300 0.036 0.000 2.454 123 Y HA 0.404 4.932 4.550 -0.037 0.000 0.345 123 Y C 0.488 176.410 175.900 0.037 0.000 0.970 123 Y CA -1.030 57.089 58.100 0.031 0.000 1.204 123 Y CB 0.212 38.686 38.460 0.024 0.000 1.122 123 Y HN 0.417 nan 8.280 nan 0.000 0.514 124 L N 3.756 125.061 121.223 0.136 0.000 2.367 124 L HA 0.466 4.788 4.340 -0.031 0.000 0.275 124 L C 0.647 177.577 176.870 0.101 0.000 1.129 124 L CA -0.700 54.199 54.840 0.098 0.000 0.839 124 L CB 0.732 42.828 42.059 0.062 0.000 1.133 124 L HN 0.679 nan 8.230 nan 0.000 0.453 125 A N 6.134 129.001 122.820 0.079 0.000 2.401 125 A HA 0.566 4.868 4.320 -0.031 0.000 0.259 125 A C -2.088 175.524 177.584 0.048 0.000 1.103 125 A CA -1.032 51.042 52.037 0.062 0.000 0.789 125 A CB -0.187 18.841 19.000 0.046 0.000 1.035 125 A HN 0.506 nan 8.150 nan 0.000 0.491 126 P HA 0.251 nan 4.420 nan 0.000 0.279 126 P C -0.470 176.840 177.300 0.016 0.000 1.276 126 P CA -0.455 62.663 63.100 0.030 0.000 0.801 126 P CB 0.611 32.328 31.700 0.027 0.000 1.127 127 Q N -0.540 119.267 119.800 0.011 0.000 2.414 127 Q HA 0.133 4.455 4.340 -0.031 0.000 0.206 127 Q C 1.377 177.371 176.000 -0.010 0.000 1.058 127 Q CA -0.477 55.328 55.803 0.003 0.000 1.025 127 Q CB 0.281 29.022 28.738 0.006 0.000 1.196 127 Q HN 0.219 nan 8.270 nan 0.000 0.586 128 R N 1.261 121.751 120.500 -0.017 0.000 2.152 128 R HA -0.140 4.182 4.340 -0.031 0.000 0.232 128 R C 1.108 177.383 176.300 -0.042 0.000 1.117 128 R CA 1.933 58.014 56.100 -0.032 0.000 0.981 128 R CB -0.429 29.851 30.300 -0.034 0.000 0.870 128 R HN 0.685 nan 8.270 nan 0.000 0.451 129 N N -1.175 117.503 118.700 -0.037 0.000 2.398 129 N HA 0.112 4.834 4.740 -0.031 0.000 0.188 129 N C 0.961 176.442 175.510 -0.048 0.000 1.122 129 N CA 0.822 53.840 53.050 -0.054 0.000 0.866 129 N CB 0.218 38.670 38.487 -0.058 0.000 0.970 129 N HN 0.294 nan 8.380 nan 0.000 0.462 130 G N -0.314 108.468 108.800 -0.029 0.000 2.234 130 G HA2 -0.219 3.722 3.960 -0.031 0.000 0.235 130 G HA3 -0.219 3.722 3.960 -0.031 0.000 0.235 130 G C -0.186 174.717 174.900 0.006 0.000 0.997 130 G CA 0.030 45.119 45.100 -0.018 0.000 0.623 130 G HN 0.261 nan 8.290 nan 0.000 0.514 131 I N 2.651 123.227 120.570 0.012 0.000 2.588 131 I HA 0.210 4.362 4.170 -0.031 0.000 0.283 131 I C 1.073 177.208 176.117 0.030 0.000 1.119 131 I CA -0.670 60.649 61.300 0.032 0.000 1.419 131 I CB 0.521 38.548 38.000 0.045 0.000 1.394 131 I HN 0.012 nan 8.210 nan 0.000 0.562 132 I N 4.800 125.391 120.570 0.035 0.000 2.496 132 I HA 0.017 4.169 4.170 -0.031 0.000 0.285 132 I C 0.429 176.558 176.117 0.021 0.000 1.080 132 I CA -0.192 61.126 61.300 0.030 0.000 1.404 132 I CB 0.429 38.448 38.000 0.033 0.000 1.403 132 I HN 0.491 nan 8.210 nan 0.000 0.539 133 D N 5.724 126.134 120.400 0.017 0.000 2.325 133 D HA 0.164 4.785 4.640 -0.031 0.000 0.251 133 D C 1.119 177.420 176.300 0.002 0.000 1.196 133 D CA -0.152 53.854 54.000 0.010 0.000 0.866 133 D CB 0.805 41.611 40.800 0.011 0.000 1.101 133 D HN 0.395 nan 8.370 nan 0.000 0.476 134 L N 3.069 124.289 121.223 -0.006 0.000 2.275 134 L HA -0.102 4.220 4.340 -0.031 0.000 0.215 134 L C 2.625 179.484 176.870 -0.018 0.000 1.119 134 L CA 1.210 56.038 54.840 -0.020 0.000 0.790 134 L CB -0.560 41.481 42.059 -0.030 0.000 0.919 134 L HN 0.490 nan 8.230 nan 0.000 0.443 135 K N 0.259 120.654 120.400 -0.009 0.000 2.167 135 K HA -0.105 4.197 4.320 -0.031 0.000 0.203 135 K C 1.787 178.386 176.600 -0.002 0.000 1.052 135 K CA 1.031 57.314 56.287 -0.007 0.000 0.956 135 K CB -0.481 32.017 32.500 -0.004 0.000 0.735 135 K HN 0.430 nan 8.250 nan 0.000 0.451 136 E N -0.093 120.109 120.200 0.003 0.000 2.152 136 E HA -0.082 4.250 4.350 -0.031 0.000 0.192 136 E C 2.028 178.635 176.600 0.011 0.000 0.983 136 E CA 0.985 57.391 56.400 0.010 0.000 0.818 136 E CB -0.071 29.638 29.700 0.016 0.000 0.758 136 E HN 0.364 nan 8.360 nan 0.000 0.467 137 L N 1.637 122.861 121.223 0.002 0.000 2.027 137 L HA -0.163 4.158 4.340 -0.031 0.000 0.206 137 L C 2.277 179.144 176.870 -0.005 0.000 1.074 137 L CA 1.932 56.769 54.840 -0.004 0.000 0.745 137 L CB -0.393 41.650 42.059 -0.027 0.000 0.898 137 L HN 0.032 nan 8.230 nan 0.000 0.433 138 E N -0.414 119.779 120.200 -0.013 0.000 2.085 138 E HA -0.249 4.082 4.350 -0.031 0.000 0.194 138 E C 1.992 178.591 176.600 -0.002 0.000 0.994 138 E CA 1.251 57.644 56.400 -0.013 0.000 0.801 138 E CB -0.204 29.486 29.700 -0.017 0.000 0.743 138 E HN 0.613 nan 8.360 nan 0.000 0.453 139 A N 0.601 123.422 122.820 0.002 0.000 2.067 139 A HA 0.052 4.353 4.320 -0.031 0.000 0.219 139 A C 2.220 179.810 177.584 0.010 0.000 1.158 139 A CA 1.343 53.382 52.037 0.003 0.000 0.661 139 A CB -0.372 18.630 19.000 0.004 0.000 0.801 139 A HN 0.402 nan 8.150 nan 0.000 0.452 140 A N -0.805 122.031 122.820 0.027 0.000 2.021 140 A HA 0.324 4.626 4.320 -0.031 0.000 0.216 140 A C 1.225 178.863 177.584 0.089 0.000 1.163 140 A CA 0.144 52.216 52.037 0.060 0.000 0.676 140 A CB -0.338 18.712 19.000 0.083 0.000 0.818 140 A HN 0.523 nan 8.150 nan 0.000 0.453 141 M N 0.443 120.080 119.600 0.062 0.000 2.248 141 M HA 0.249 4.710 4.480 -0.031 0.000 0.337 141 M C 0.416 176.729 176.300 0.022 0.000 1.121 141 M CA 0.790 56.132 55.300 0.069 0.000 1.155 141 M CB 0.480 33.098 32.600 0.029 0.000 1.514 141 M HN 0.312 nan 8.290 nan 0.000 0.452 142 R N 0.665 121.183 120.500 0.029 0.000 2.906 142 R HA 0.292 4.614 4.340 -0.031 0.000 0.258 142 R C -0.102 176.203 176.300 0.009 0.000 1.156 142 R CA -1.097 54.990 56.100 -0.022 0.000 0.996 142 R CB 0.459 30.689 30.300 -0.116 0.000 1.259 142 R HN 0.524 nan 8.270 nan 0.000 0.462 143 D N 1.273 121.670 120.400 -0.005 0.000 2.117 143 D HA -0.134 4.488 4.640 -0.031 0.000 0.197 143 D C 0.886 177.204 176.300 0.031 0.000 0.987 143 D CA 1.605 55.611 54.000 0.009 0.000 0.829 143 D CB -0.065 40.736 40.800 0.001 0.000 0.961 143 D HN 0.522 nan 8.370 nan 0.000 0.460 144 D N -0.245 120.176 120.400 0.034 0.000 2.319 144 D HA -0.039 4.582 4.640 -0.031 0.000 0.230 144 D C -0.141 176.245 176.300 0.144 0.000 1.094 144 D CA 0.070 54.113 54.000 0.071 0.000 0.856 144 D CB -0.574 40.258 40.800 0.052 0.000 0.915 144 D HN -0.109 nan 8.370 nan 0.000 0.517 145 T N 1.869 116.519 114.554 0.161 0.000 2.752 145 T HA 0.263 4.595 4.350 -0.031 0.000 0.295 145 T C 1.538 176.299 174.700 0.101 0.000 0.923 145 T CA -0.458 61.775 62.100 0.223 0.000 1.112 145 T CB 0.868 69.889 68.868 0.255 0.000 0.884 145 T HN 0.265 nan 8.240 nan 0.000 0.525 146 I N 0.949 121.569 120.570 0.082 0.000 3.939 146 I HA 0.514 4.666 4.170 -0.031 0.000 0.313 146 I C -0.151 175.958 176.117 -0.013 0.000 1.274 146 I CA -0.090 61.234 61.300 0.039 0.000 1.301 146 I CB 0.430 38.499 38.000 0.115 0.000 1.105 146 I HN 0.315 nan 8.210 nan 0.000 0.427 147 L N 1.464 122.678 121.223 -0.014 0.000 2.482 147 L HA 0.686 5.008 4.340 -0.031 0.000 0.263 147 L C -1.464 175.394 176.870 -0.020 0.000 0.957 147 L CA -0.631 54.198 54.840 -0.019 0.000 0.836 147 L CB 2.269 44.308 42.059 -0.034 0.000 1.324 147 L HN -0.131 nan 8.230 nan 0.000 0.406 148 V N 2.960 122.910 119.914 0.060 0.000 2.588 148 V HA 0.735 4.836 4.120 -0.031 0.000 0.304 148 V C -0.511 175.725 176.094 0.237 0.000 1.042 148 V CA -0.470 61.890 62.300 0.100 0.000 0.877 148 V CB 1.968 33.831 31.823 0.067 0.000 0.996 148 V HN 0.793 nan 8.190 nan 0.000 0.425 149 S N 5.827 121.634 115.700 0.178 0.000 2.733 149 S HA 0.755 5.207 4.470 -0.031 0.000 0.307 149 S C -1.041 173.674 174.600 0.191 0.000 1.127 149 S CA -0.392 57.938 58.200 0.217 0.000 1.097 149 S CB 0.243 63.582 63.200 0.230 0.000 1.003 149 S HN 0.554 nan 8.310 nan 0.000 0.477 150 I N 6.085 126.792 120.570 0.228 0.000 2.512 150 I HA 0.347 4.498 4.170 -0.031 0.000 0.287 150 I C 0.260 176.439 176.117 0.104 0.000 1.069 150 I CA -0.780 60.632 61.300 0.188 0.000 1.056 150 I CB 2.106 40.240 38.000 0.224 0.000 1.229 150 I HN 0.653 nan 8.210 nan 0.000 0.429 151 M N 3.564 123.209 119.600 0.075 0.000 2.232 151 M HA 0.234 4.696 4.480 -0.031 0.000 0.321 151 M C 0.613 176.982 176.300 0.116 0.000 1.101 151 M CA 0.362 55.691 55.300 0.048 0.000 1.181 151 M CB 0.927 33.568 32.600 0.069 0.000 1.432 151 M HN 0.688 nan 8.290 nan 0.000 0.457 152 H N 1.059 120.119 119.070 -0.017 0.000 2.276 152 H HA 0.227 4.764 4.556 -0.032 0.000 0.307 152 H C -0.422 174.910 175.328 0.008 0.000 1.061 152 H CA 0.705 56.754 56.048 0.000 0.000 1.336 152 H CB 0.636 30.388 29.762 -0.016 0.000 1.396 152 H HN 0.507 nan 8.280 nan 0.000 0.503 153 V N 1.710 121.644 119.914 0.035 0.000 2.448 153 V HA 0.072 4.173 4.120 -0.031 0.000 0.295 153 V C -0.605 175.486 176.094 -0.004 0.000 1.025 153 V CA -0.777 61.495 62.300 -0.047 0.000 0.859 153 V CB 1.370 33.108 31.823 -0.141 0.000 0.988 153 V HN 0.397 nan 8.190 nan 0.000 0.431 154 N N 3.899 122.600 118.700 0.001 0.000 2.497 154 N HA 0.050 4.772 4.740 -0.031 0.000 0.268 154 N C 1.401 176.908 175.510 -0.005 0.000 1.171 154 N CA -0.083 52.972 53.050 0.009 0.000 0.948 154 N CB 0.701 39.186 38.487 -0.003 0.000 1.069 154 N HN 0.759 nan 8.380 nan 0.000 0.460 155 N N 3.071 121.781 118.700 0.017 0.000 2.459 155 N HA -0.124 4.597 4.740 -0.031 0.000 0.181 155 N C 0.292 175.797 175.510 -0.008 0.000 1.046 155 N CA 1.107 54.166 53.050 0.015 0.000 0.904 155 N CB 0.099 38.625 38.487 0.065 0.000 0.964 155 N HN 0.676 nan 8.380 nan 0.000 0.444 156 E N 0.656 120.834 120.200 -0.037 0.000 2.110 156 E HA 0.110 4.442 4.350 -0.031 0.000 0.193 156 E C 1.941 178.499 176.600 -0.070 0.000 0.950 156 E CA 0.571 56.928 56.400 -0.071 0.000 0.840 156 E CB 0.260 29.880 29.700 -0.133 0.000 0.809 156 E HN 0.483 nan 8.360 nan 0.000 0.465 157 I N -3.713 116.814 120.570 -0.072 0.000 4.070 157 I HA 0.423 4.574 4.170 -0.031 0.000 0.328 157 I C 1.279 177.355 176.117 -0.069 0.000 1.298 157 I CA 0.546 61.801 61.300 -0.076 0.000 1.173 157 I CB 0.768 38.716 38.000 -0.087 0.000 1.051 157 I HN 0.169 nan 8.210 nan 0.000 0.409 158 G N 2.105 110.873 108.800 -0.053 0.000 2.162 158 G HA2 -0.270 3.672 3.960 -0.031 0.000 0.260 158 G HA3 -0.270 3.672 3.960 -0.031 0.000 0.260 158 G C 0.280 175.148 174.900 -0.054 0.000 0.976 158 G CA 0.342 45.411 45.100 -0.052 0.000 0.655 158 G HN 0.408 nan 8.290 nan 0.000 0.533 159 V N 0.473 120.359 119.914 -0.047 0.000 2.763 159 V HA 0.444 4.545 4.120 -0.031 0.000 0.306 159 V C 0.791 176.884 176.094 -0.001 0.000 1.059 159 V CA 0.151 62.431 62.300 -0.032 0.000 1.138 159 V CB 1.482 33.288 31.823 -0.027 0.000 0.940 159 V HN 0.492 nan 8.190 nan 0.000 0.489 160 V N 7.307 127.236 119.914 0.025 0.000 2.370 160 V HA 0.412 4.514 4.120 -0.031 0.000 0.283 160 V C 0.100 176.262 176.094 0.113 0.000 1.023 160 V CA -0.720 61.616 62.300 0.060 0.000 0.857 160 V CB 1.413 33.265 31.823 0.048 0.000 0.985 160 V HN 0.888 nan 8.190 nan 0.000 0.443 161 Q N 1.994 121.884 119.800 0.149 0.000 2.312 161 Q HA 0.240 4.561 4.340 -0.031 0.000 0.236 161 Q C -0.191 175.887 176.000 0.130 0.000 0.965 161 Q CA -0.468 55.412 55.803 0.129 0.000 0.894 161 Q CB 1.177 29.989 28.738 0.124 0.000 1.225 161 Q HN 0.668 nan 8.270 nan 0.000 0.478 162 D N 2.050 122.493 120.400 0.072 0.000 2.558 162 D HA 0.077 4.699 4.640 -0.031 0.000 0.221 162 D C 1.190 177.501 176.300 0.017 0.000 1.143 162 D CA -0.181 53.841 54.000 0.037 0.000 1.010 162 D CB -0.352 40.452 40.800 0.006 0.000 1.068 162 D HN 0.568 nan 8.370 nan 0.000 0.511 163 I N -0.664 119.919 120.570 0.021 0.000 2.614 163 I HA -0.057 4.095 4.170 -0.031 0.000 0.258 163 I C 1.767 177.919 176.117 0.058 0.000 1.189 163 I CA 0.478 61.821 61.300 0.072 0.000 1.462 163 I CB -0.067 37.914 38.000 -0.032 0.000 1.092 163 I HN 0.140 nan 8.210 nan 0.000 0.442 164 A N 1.875 124.690 122.820 -0.008 0.000 1.855 164 A HA 0.037 4.339 4.320 -0.031 0.000 0.215 164 A C 2.622 180.189 177.584 -0.029 0.000 1.191 164 A CA 1.842 53.872 52.037 -0.012 0.000 0.613 164 A CB -1.024 17.964 19.000 -0.021 0.000 0.829 164 A HN 0.556 nan 8.150 nan 0.000 0.442 165 A N 0.051 122.845 122.820 -0.043 0.000 1.877 165 A HA -0.088 4.213 4.320 -0.031 0.000 0.216 165 A C 2.111 179.625 177.584 -0.116 0.000 1.186 165 A CA 1.551 53.550 52.037 -0.063 0.000 0.620 165 A CB -0.700 18.269 19.000 -0.052 0.000 0.822 165 A HN 0.507 nan 8.150 nan 0.000 0.443 166 I N -0.190 120.276 120.570 -0.173 0.000 2.208 166 I HA -0.227 3.924 4.170 -0.031 0.000 0.245 166 I C 2.669 178.488 176.117 -0.497 0.000 1.097 166 I CA 1.144 62.218 61.300 -0.377 0.000 1.363 166 I CB -0.710 36.965 38.000 -0.543 0.000 1.051 166 I HN 0.398 nan 8.210 nan 0.000 0.413 167 G N 0.506 109.131 108.800 -0.292 0.000 2.418 167 G HA2 -0.200 3.742 3.960 -0.031 0.000 0.217 167 G HA3 -0.200 3.742 3.960 -0.031 0.000 0.217 167 G C 1.539 176.400 174.900 -0.064 0.000 1.158 167 G CA 0.439 45.500 45.100 -0.065 0.000 0.771 167 G HN 0.306 nan 8.290 nan 0.000 0.545 168 E N 0.441 120.603 120.200 -0.065 0.000 2.058 168 E HA -0.135 4.196 4.350 -0.031 0.000 0.194 168 E C 2.624 179.185 176.600 -0.065 0.000 0.997 168 E CA 0.983 57.354 56.400 -0.049 0.000 0.801 168 E CB -0.411 29.263 29.700 -0.043 0.000 0.746 168 E HN 0.480 nan 8.360 nan 0.000 0.450 169 M N 0.073 119.613 119.600 -0.100 0.000 2.117 169 M HA -0.177 4.284 4.480 -0.031 0.000 0.262 169 M C 2.621 178.865 176.300 -0.093 0.000 1.065 169 M CA 1.208 56.450 55.300 -0.097 0.000 1.114 169 M CB -0.397 32.131 32.600 -0.121 0.000 1.361 169 M HN 0.160 nan 8.290 nan 0.000 0.408 170 C N -0.559 118.664 119.300 -0.128 0.000 2.489 170 C HA -0.094 4.348 4.460 -0.031 0.000 0.279 170 C C 2.781 177.747 174.990 -0.041 0.000 1.266 170 C CA 0.802 59.767 59.018 -0.088 0.000 1.707 170 C CB -0.953 26.730 27.740 -0.095 0.000 2.059 170 C HN 0.512 nan 8.230 nan 0.000 0.481 171 R N 1.711 122.196 120.500 -0.025 0.000 2.091 171 R HA -0.096 4.226 4.340 -0.031 0.000 0.238 171 R C 2.078 178.368 176.300 -0.016 0.000 1.136 171 R CA 1.984 58.078 56.100 -0.010 0.000 0.959 171 R CB -0.638 29.664 30.300 0.003 0.000 0.856 171 R HN 0.466 nan 8.270 nan 0.000 0.437 172 A N 0.217 123.024 122.820 -0.022 0.000 2.019 172 A HA -0.120 4.181 4.320 -0.031 0.000 0.219 172 A C 1.746 179.320 177.584 -0.017 0.000 1.164 172 A CA 1.568 53.594 52.037 -0.019 0.000 0.644 172 A CB -0.274 18.712 19.000 -0.022 0.000 0.805 172 A HN 0.387 nan 8.150 nan 0.000 0.449 173 R N -1.727 118.760 120.500 -0.022 0.000 2.432 173 R HA 0.295 4.616 4.340 -0.031 0.000 0.260 173 R C 0.981 177.270 176.300 -0.018 0.000 0.935 173 R CA 0.413 56.503 56.100 -0.017 0.000 1.080 173 R CB 0.201 30.491 30.300 -0.017 0.000 1.155 173 R HN 0.575 nan 8.270 nan 0.000 0.531 174 G N 1.966 110.752 108.800 -0.024 0.000 2.198 174 G HA2 -0.279 3.663 3.960 -0.031 0.000 0.260 174 G HA3 -0.279 3.663 3.960 -0.031 0.000 0.260 174 G C 0.073 174.935 174.900 -0.064 0.000 1.025 174 G CA 0.062 45.139 45.100 -0.038 0.000 0.769 174 G HN 0.267 nan 8.290 nan 0.000 0.507 175 I N 1.137 121.677 120.570 -0.050 0.000 2.385 175 I HA 0.320 4.471 4.170 -0.031 0.000 0.294 175 I C 0.844 176.931 176.117 -0.051 0.000 0.988 175 I CA -1.294 59.974 61.300 -0.054 0.000 1.265 175 I CB 1.066 39.050 38.000 -0.025 0.000 1.388 175 I HN -0.103 nan 8.210 nan 0.000 0.480 176 I N 6.027 126.543 120.570 -0.090 0.000 2.556 176 I HA -0.037 4.115 4.170 -0.031 0.000 0.284 176 I C -0.354 175.823 176.117 0.101 0.000 1.114 176 I CA 0.092 61.362 61.300 -0.050 0.000 1.418 176 I CB -0.262 37.664 38.000 -0.123 0.000 1.394 176 I HN 0.436 nan 8.210 nan 0.000 0.552 177 Y N 7.014 127.299 120.300 -0.026 0.000 2.328 177 Y HA 0.328 4.861 4.550 -0.028 0.000 0.333 177 Y C -0.290 175.639 175.900 0.049 0.000 0.958 177 Y CA -0.923 57.178 58.100 0.001 0.000 1.167 177 Y CB 0.522 38.971 38.460 -0.017 0.000 1.151 177 Y HN 0.578 nan 8.280 nan 0.000 0.470 178 H N 5.838 124.767 119.070 -0.233 0.000 2.457 178 H HA 0.676 5.228 4.556 -0.007 0.000 0.335 178 H C -1.681 173.332 175.328 -0.525 0.000 1.115 178 H CA -0.622 55.225 56.048 -0.334 0.000 1.219 178 H CB 1.650 31.323 29.762 -0.148 0.000 1.471 178 H HN 0.522 nan 8.280 nan 0.000 0.491 179 V N 5.319 124.566 119.914 -1.111 0.000 2.444 179 V HA 0.026 4.128 4.120 -0.031 0.000 0.294 179 V C -0.094 175.538 176.094 -0.769 0.000 1.022 179 V CA -0.893 60.903 62.300 -0.841 0.000 0.850 179 V CB 1.529 33.001 31.823 -0.586 0.000 0.992 179 V HN 0.766 nan 8.190 nan 0.000 0.426 180 D N 4.451 124.555 120.400 -0.494 0.000 2.374 180 D HA 0.389 5.011 4.640 -0.031 0.000 0.240 180 D C 0.504 176.767 176.300 -0.061 0.000 1.229 180 D CA -0.074 53.803 54.000 -0.206 0.000 0.895 180 D CB 1.629 42.405 40.800 -0.039 0.000 1.046 180 D HN 0.661 nan 8.370 nan 0.000 0.498 181 A N 3.204 126.023 122.820 -0.001 0.000 2.610 181 A HA 0.151 4.452 4.320 -0.031 0.000 0.286 181 A C 1.678 179.341 177.584 0.132 0.000 1.306 181 A CA -0.341 51.771 52.037 0.125 0.000 0.942 181 A CB 0.008 19.149 19.000 0.236 0.000 1.112 181 A HN 0.506 nan 8.150 nan 0.000 0.527 182 T N 0.004 114.595 114.554 0.061 0.000 2.788 182 T HA -0.140 4.192 4.350 -0.031 0.000 0.268 182 T C 1.869 176.555 174.700 -0.023 0.000 1.044 182 T CA 1.548 63.666 62.100 0.031 0.000 1.139 182 T CB -0.061 68.780 68.868 -0.046 0.000 0.867 182 T HN 0.466 nan 8.240 nan 0.000 0.454 183 Q N 0.461 120.242 119.800 -0.032 0.000 2.376 183 Q HA 0.104 4.426 4.340 -0.031 0.000 0.206 183 Q C 2.630 178.579 176.000 -0.086 0.000 0.921 183 Q CA 0.876 56.642 55.803 -0.062 0.000 0.911 183 Q CB 0.072 28.781 28.738 -0.049 0.000 1.032 183 Q HN 0.673 nan 8.270 nan 0.000 0.510 184 S N -0.877 114.774 115.700 -0.082 0.000 2.458 184 S HA 0.059 4.511 4.470 -0.031 0.000 0.223 184 S C 1.046 175.583 174.600 -0.105 0.000 1.019 184 S CA -0.270 57.833 58.200 -0.162 0.000 0.937 184 S CB -0.093 62.918 63.200 -0.315 0.000 0.788 184 S HN 0.054 nan 8.310 nan 0.000 0.511 185 V N 2.857 122.734 119.914 -0.063 0.000 2.540 185 V HA 0.463 4.565 4.120 -0.031 0.000 0.297 185 V C 1.389 177.351 176.094 -0.221 0.000 1.024 185 V CA 1.241 63.457 62.300 -0.141 0.000 1.105 185 V CB -0.148 31.588 31.823 -0.145 0.000 0.938 185 V HN 0.922 nan 8.190 nan 0.000 0.482 186 G N 4.981 113.641 108.800 -0.232 0.000 2.162 186 G HA2 -0.303 3.639 3.960 -0.031 0.000 0.260 186 G HA3 -0.303 3.639 3.960 -0.031 0.000 0.260 186 G C 0.689 175.521 174.900 -0.114 0.000 0.976 186 G CA 0.837 45.819 45.100 -0.198 0.000 0.655 186 G HN 0.744 nan 8.290 nan 0.000 0.533 187 K N -1.329 119.005 120.400 -0.110 0.000 2.412 187 K HA 0.477 4.778 4.320 -0.031 0.000 0.201 187 K C 0.803 177.350 176.600 -0.090 0.000 1.275 187 K CA 0.132 56.365 56.287 -0.090 0.000 0.910 187 K CB 0.468 32.909 32.500 -0.097 0.000 1.346 187 K HN 0.275 nan 8.250 nan 0.000 0.490 188 L N 2.973 124.129 121.223 -0.110 0.000 2.329 188 L HA 0.448 4.770 4.340 -0.031 0.000 0.279 188 L C -2.495 174.363 176.870 -0.020 0.000 1.014 188 L CA -2.471 52.320 54.840 -0.082 0.000 0.814 188 L CB 1.449 43.401 42.059 -0.178 0.000 1.257 188 L HN -0.128 nan 8.230 nan 0.000 0.424 189 P HA 0.155 nan 4.420 nan 0.000 0.265 189 P C -0.916 176.403 177.300 0.032 0.000 1.193 189 P CA 0.445 63.545 63.100 -0.000 0.000 0.765 189 P CB 0.459 32.158 31.700 -0.002 0.000 0.823 190 I N 2.470 123.034 120.570 -0.009 0.000 2.534 190 I HA 0.309 4.461 4.170 -0.031 0.000 0.288 190 I C -0.600 175.477 176.117 -0.066 0.000 1.077 190 I CA -0.402 60.882 61.300 -0.026 0.000 1.051 190 I CB 2.325 40.307 38.000 -0.030 0.000 1.234 190 I HN 0.180 nan 8.210 nan 0.000 0.425 191 D N 6.459 126.815 120.400 -0.073 0.000 2.358 191 D HA 0.253 4.875 4.640 -0.031 0.000 0.253 191 D C 0.405 176.646 176.300 -0.097 0.000 1.288 191 D CA -0.418 53.536 54.000 -0.077 0.000 0.950 191 D CB 1.409 42.181 40.800 -0.047 0.000 1.197 191 D HN 0.202 nan 8.370 nan 0.000 0.550 192 L N 2.328 123.457 121.223 -0.156 0.000 2.362 192 L HA -0.060 4.262 4.340 -0.031 0.000 0.219 192 L C 2.248 179.081 176.870 -0.062 0.000 1.134 192 L CA 1.120 55.845 54.840 -0.191 0.000 0.807 192 L CB -1.466 40.300 42.059 -0.487 0.000 0.927 192 L HN 0.480 nan 8.230 nan 0.000 0.447 193 S N -1.832 113.846 115.700 -0.038 0.000 2.515 193 S HA -0.099 4.353 4.470 -0.031 0.000 0.231 193 S C 1.586 176.184 174.600 -0.003 0.000 0.987 193 S CA 0.478 58.677 58.200 -0.002 0.000 0.936 193 S CB 0.155 63.355 63.200 -0.001 0.000 0.766 193 S HN 0.442 nan 8.310 nan 0.000 0.528 194 Q N -0.140 119.649 119.800 -0.017 0.000 2.548 194 Q HA 0.411 4.733 4.340 -0.031 0.000 0.230 194 Q C 0.123 176.117 176.000 -0.011 0.000 0.899 194 Q CA -0.139 55.657 55.803 -0.012 0.000 0.936 194 Q CB -0.552 28.176 28.738 -0.017 0.000 1.114 194 Q HN 0.397 nan 8.270 nan 0.000 0.606 195 L N 2.370 123.576 121.223 -0.028 0.000 2.514 195 L HA -0.045 4.277 4.340 -0.031 0.000 0.280 195 L C 0.537 177.414 176.870 0.012 0.000 1.223 195 L CA 0.913 55.739 54.840 -0.023 0.000 0.864 195 L CB 0.165 42.184 42.059 -0.066 0.000 1.118 195 L HN -0.007 nan 8.230 nan 0.000 0.494 196 K N 2.110 122.534 120.400 0.040 0.000 2.997 196 K HA 0.307 4.609 4.320 -0.031 0.000 0.249 196 K C -0.992 175.693 176.600 0.142 0.000 1.284 196 K CA -0.093 56.238 56.287 0.073 0.000 1.245 196 K CB 0.162 32.695 32.500 0.054 0.000 1.670 196 K HN 0.306 nan 8.250 nan 0.000 0.385 197 V N 1.175 121.153 119.914 0.107 0.000 2.435 197 V HA 0.112 4.213 4.120 -0.031 0.000 0.290 197 V C 0.410 176.595 176.094 0.152 0.000 1.030 197 V CA -0.597 61.752 62.300 0.081 0.000 0.881 197 V CB 1.695 33.471 31.823 -0.079 0.000 0.983 197 V HN 0.416 nan 8.190 nan 0.000 0.445 198 D N 3.176 123.639 120.400 0.105 0.000 2.216 198 D HA 0.183 4.805 4.640 -0.031 0.000 0.208 198 D C 0.192 176.533 176.300 0.069 0.000 0.960 198 D CA 1.088 55.141 54.000 0.088 0.000 0.861 198 D CB 0.656 41.474 40.800 0.030 0.000 0.985 198 D HN 0.316 nan 8.370 nan 0.000 0.493 199 L N 0.518 121.782 121.223 0.070 0.000 2.410 199 L HA 0.508 4.829 4.340 -0.031 0.000 0.270 199 L C -0.683 176.239 176.870 0.085 0.000 0.983 199 L CA -0.465 54.435 54.840 0.100 0.000 0.822 199 L CB 2.875 44.995 42.059 0.101 0.000 1.285 199 L HN -0.167 nan 8.230 nan 0.000 0.409 200 M N 2.037 121.695 119.600 0.097 0.000 2.326 200 M HA 0.524 4.986 4.480 -0.031 0.000 0.292 200 M C -1.429 174.607 176.300 -0.440 0.000 1.081 200 M CA -0.112 55.107 55.300 -0.135 0.000 0.919 200 M CB 2.317 34.913 32.600 -0.006 0.000 1.634 200 M HN 0.573 nan 8.290 nan 0.000 0.451 201 S N 4.444 119.899 115.700 -0.407 0.000 2.489 201 S HA 0.865 5.316 4.470 -0.031 0.000 0.291 201 S C -1.198 173.104 174.600 -0.495 0.000 1.151 201 S CA -0.487 57.422 58.200 -0.485 0.000 1.082 201 S CB 0.766 63.914 63.200 -0.086 0.000 1.019 201 S HN 0.535 nan 8.310 nan 0.000 0.492 202 F N -0.868 119.120 119.950 0.063 0.000 2.685 202 F HA 0.810 5.328 4.527 -0.015 0.000 0.315 202 F C 0.148 176.011 175.800 0.105 0.000 1.126 202 F CA -1.038 57.016 58.000 0.090 0.000 0.950 202 F CB 1.013 40.121 39.000 0.180 0.000 1.360 202 F HN 0.422 nan 8.300 nan 0.000 0.469 203 S N -1.004 114.894 115.700 0.331 0.000 2.874 203 S HA 0.737 5.188 4.470 -0.031 0.000 0.318 203 S C 0.618 175.397 174.600 0.299 0.000 1.109 203 S CA -0.103 58.240 58.200 0.238 0.000 0.878 203 S CB 1.458 64.724 63.200 0.110 0.000 1.307 203 S HN 1.034 nan 8.310 nan 0.000 0.592 204 G N -0.360 108.585 108.800 0.242 0.000 2.768 204 G HA2 0.045 3.987 3.960 -0.031 0.000 0.201 204 G HA3 0.045 3.987 3.960 -0.031 0.000 0.201 204 G C 0.684 175.673 174.900 0.147 0.000 1.089 204 G CA 0.152 45.400 45.100 0.247 0.000 0.787 204 G HN 0.853 nan 8.290 nan 0.000 0.547 205 H N -0.281 118.823 119.070 0.056 0.000 2.547 205 H HA 0.371 4.907 4.556 -0.034 0.000 0.266 205 H C 1.780 177.079 175.328 -0.048 0.000 0.988 205 H CA 0.480 56.533 56.048 0.010 0.000 1.147 205 H CB 0.403 30.173 29.762 0.013 0.000 1.365 205 H HN 0.055 nan 8.280 nan 0.000 0.589 206 K N 0.898 121.050 120.400 -0.414 0.000 2.356 206 K HA 0.147 4.449 4.320 -0.031 0.000 0.195 206 K C 0.143 176.530 176.600 -0.355 0.000 1.037 206 K CA 0.344 56.410 56.287 -0.369 0.000 1.014 206 K CB 0.720 33.023 32.500 -0.328 0.000 0.815 206 K HN 0.484 nan 8.250 nan 0.000 0.507 207 I N -2.237 118.158 120.570 -0.292 0.000 3.061 207 I HA 0.221 4.373 4.170 -0.031 0.000 0.341 207 I C -0.884 175.201 176.117 -0.053 0.000 1.457 207 I CA -0.984 60.145 61.300 -0.286 0.000 0.921 207 I CB -0.447 37.457 38.000 -0.160 0.000 1.845 207 I HN 0.047 nan 8.210 nan 0.000 0.535 208 Y N -0.363 119.993 120.300 0.094 0.000 4.272 208 Y HA -0.190 4.343 4.550 -0.028 0.000 0.232 208 Y C 1.197 177.166 175.900 0.116 0.000 1.149 208 Y CA 0.482 58.652 58.100 0.117 0.000 1.961 208 Y CB -1.875 36.664 38.460 0.133 0.000 1.611 208 Y HN 0.558 nan 8.280 nan 0.000 0.682 209 G N 0.006 108.919 108.800 0.188 0.000 2.613 209 G HA2 0.717 4.658 3.960 -0.031 0.000 0.303 209 G HA3 0.717 4.658 3.960 -0.031 0.000 0.303 209 G C -2.630 172.366 174.900 0.159 0.000 1.312 209 G CA -1.526 43.684 45.100 0.182 0.000 1.036 209 G HN -0.011 nan 8.290 nan 0.000 0.513 210 P HA 0.298 nan 4.420 nan 0.000 0.284 210 P C -0.606 176.756 177.300 0.103 0.000 1.258 210 P CA -0.520 62.638 63.100 0.097 0.000 0.824 210 P CB 1.660 33.394 31.700 0.056 0.000 1.038 211 K N 0.286 120.711 120.400 0.042 0.000 2.230 211 K HA 0.374 4.676 4.320 -0.031 0.000 0.253 211 K C 1.119 177.700 176.600 -0.031 0.000 1.008 211 K CA 0.441 56.688 56.287 -0.068 0.000 0.910 211 K CB -0.412 31.955 32.500 -0.222 0.000 0.994 211 K HN 0.821 nan 8.250 nan 0.000 0.495 212 G N 0.298 109.075 108.800 -0.039 0.000 2.143 212 G HA2 -0.237 3.704 3.960 -0.031 0.000 0.249 212 G HA3 -0.237 3.704 3.960 -0.031 0.000 0.249 212 G C -0.400 174.497 174.900 -0.006 0.000 0.981 212 G CA 0.142 45.230 45.100 -0.021 0.000 0.665 212 G HN 0.435 nan 8.290 nan 0.000 0.528 213 I N -0.272 120.319 120.570 0.034 0.000 2.827 213 I HA 0.829 4.980 4.170 -0.031 0.000 0.298 213 I C 0.174 176.361 176.117 0.116 0.000 1.235 213 I CA 0.097 61.425 61.300 0.046 0.000 1.021 213 I CB 1.984 39.981 38.000 -0.004 0.000 1.259 213 I HN 0.825 nan 8.210 nan 0.000 0.427 214 G N 3.921 112.803 108.800 0.137 0.000 2.548 214 G HA2 0.927 4.869 3.960 -0.031 0.000 0.301 214 G HA3 0.927 4.869 3.960 -0.031 0.000 0.301 214 G C -2.206 172.786 174.900 0.153 0.000 1.349 214 G CA -0.113 45.080 45.100 0.155 0.000 0.792 214 G HN 1.048 nan 8.290 nan 0.000 0.481 215 A N -1.246 121.623 122.820 0.083 0.000 2.594 215 A HA 0.841 5.142 4.320 -0.031 0.000 0.291 215 A C -2.069 175.368 177.584 -0.244 0.000 1.105 215 A CA -0.601 51.409 52.037 -0.044 0.000 0.694 215 A CB 2.043 21.033 19.000 -0.017 0.000 1.291 215 A HN 1.848 nan 8.150 nan 0.000 0.410 216 L N 0.810 121.887 121.223 -0.244 0.000 2.406 216 L HA 0.591 4.912 4.340 -0.031 0.000 0.272 216 L C -1.200 175.559 176.870 -0.185 0.000 0.980 216 L CA -0.431 54.237 54.840 -0.287 0.000 0.831 216 L CB 1.441 43.386 42.059 -0.189 0.000 1.253 216 L HN 0.741 nan 8.230 nan 0.000 0.406 217 Y N 5.456 125.579 120.300 -0.295 0.000 2.402 217 Y HA 0.589 5.120 4.550 -0.032 0.000 0.333 217 Y C -0.959 174.885 175.900 -0.094 0.000 1.076 217 Y CA -0.212 57.832 58.100 -0.093 0.000 1.299 217 Y CB 0.925 39.420 38.460 0.058 0.000 1.197 217 Y HN 0.380 nan 8.280 nan 0.000 0.517 218 V N 8.260 127.740 119.914 -0.723 0.000 2.376 218 V HA 0.341 4.443 4.120 -0.031 0.000 0.287 218 V C -0.066 175.523 176.094 -0.841 0.000 1.015 218 V CA -1.111 60.808 62.300 -0.635 0.000 0.834 218 V CB 1.070 32.688 31.823 -0.343 0.000 1.001 218 V HN 0.801 nan 8.190 nan 0.000 0.428 219 R N 3.450 123.479 120.500 -0.786 0.000 2.538 219 R HA 0.095 4.416 4.340 -0.031 0.000 0.282 219 R C 1.264 177.425 176.300 -0.232 0.000 1.009 219 R CA 0.279 56.109 56.100 -0.450 0.000 1.063 219 R CB 0.405 30.643 30.300 -0.104 0.000 0.945 219 R HN 0.744 nan 8.270 nan 0.000 0.414 220 R N 2.582 123.002 120.500 -0.134 0.000 2.206 220 R HA 0.067 4.388 4.340 -0.031 0.000 0.198 220 R C -0.211 176.069 176.300 -0.033 0.000 0.986 220 R CA 0.705 56.758 56.100 -0.079 0.000 1.029 220 R CB 0.351 30.620 30.300 -0.052 0.000 0.966 220 R HN 0.508 nan 8.270 nan 0.000 0.487 221 K N 1.256 121.653 120.400 -0.005 0.000 2.651 221 K HA 0.308 4.610 4.320 -0.031 0.000 0.259 221 K C -2.787 173.829 176.600 0.026 0.000 1.017 221 K CA -1.685 54.608 56.287 0.011 0.000 0.897 221 K CB 1.833 34.343 32.500 0.016 0.000 1.262 221 K HN -0.102 nan 8.250 nan 0.000 0.460 222 P HA 0.123 nan 4.420 nan 0.000 0.271 222 P C -0.954 176.346 177.300 -0.001 0.000 1.216 222 P CA -0.545 62.563 63.100 0.012 0.000 0.771 222 P CB 0.555 32.264 31.700 0.015 0.000 0.864 223 R N 2.847 123.345 120.500 -0.004 0.000 2.480 223 R HA 0.163 4.485 4.340 -0.031 0.000 0.303 223 R C -0.979 175.308 176.300 -0.022 0.000 0.985 223 R CA 0.499 56.584 56.100 -0.026 0.000 1.051 223 R CB -0.574 29.716 30.300 -0.017 0.000 0.935 223 R HN 0.236 nan 8.270 nan 0.000 0.410 224 V N 6.403 126.276 119.914 -0.067 0.000 2.513 224 V HA 0.556 4.658 4.120 -0.031 0.000 0.299 224 V C 0.318 176.313 176.094 -0.165 0.000 1.035 224 V CA -0.702 61.565 62.300 -0.056 0.000 0.889 224 V CB 1.846 33.625 31.823 -0.072 0.000 0.988 224 V HN 0.746 nan 8.190 nan 0.000 0.440 225 R N 4.051 124.382 120.500 -0.281 0.000 2.803 225 R HA 0.824 5.145 4.340 -0.031 0.000 0.276 225 R C -1.024 174.824 176.300 -0.754 0.000 0.978 225 R CA -0.744 54.950 56.100 -0.678 0.000 0.939 225 R CB 2.516 32.087 30.300 -1.215 0.000 1.179 225 R HN 0.820 nan 8.270 nan 0.000 0.472 226 I N -2.604 117.638 120.570 -0.546 0.000 2.865 226 I HA 0.488 4.639 4.170 -0.031 0.000 0.302 226 I C -0.786 175.278 176.117 -0.089 0.000 1.140 226 I CA -1.044 60.097 61.300 -0.265 0.000 1.021 226 I CB 2.631 40.539 38.000 -0.154 0.000 1.233 226 I HN 0.440 nan 8.210 nan 0.000 0.427 227 E N 3.254 123.492 120.200 0.064 0.000 2.229 227 E HA 0.481 4.813 4.350 -0.031 0.000 0.283 227 E C -0.077 176.523 176.600 0.001 0.000 1.030 227 E CA -0.687 55.771 56.400 0.097 0.000 0.836 227 E CB 1.721 31.505 29.700 0.140 0.000 1.068 227 E HN 0.748 nan 8.360 nan 0.000 0.401 228 A N 3.095 125.886 122.820 -0.048 0.000 2.531 228 A HA -0.052 4.249 4.320 -0.031 0.000 0.236 228 A C 0.766 178.220 177.584 -0.216 0.000 1.062 228 A CA 0.055 51.982 52.037 -0.184 0.000 0.760 228 A CB 0.390 19.203 19.000 -0.312 0.000 0.995 228 A HN 0.617 nan 8.150 nan 0.000 0.501 229 Q N 0.278 119.965 119.800 -0.188 0.000 2.350 229 Q HA 0.171 4.492 4.340 -0.031 0.000 0.225 229 Q C -0.394 175.538 176.000 -0.113 0.000 0.878 229 Q CA 0.447 56.196 55.803 -0.090 0.000 0.935 229 Q CB 0.336 29.049 28.738 -0.041 0.000 1.099 229 Q HN 0.736 nan 8.270 nan 0.000 0.527 230 M N 1.086 120.553 119.600 -0.222 0.000 2.072 230 M HA 0.270 4.732 4.480 -0.031 0.000 0.331 230 M C -1.476 174.688 176.300 -0.227 0.000 1.004 230 M CA -0.299 54.925 55.300 -0.128 0.000 0.952 230 M CB 0.824 33.386 32.600 -0.063 0.000 1.511 230 M HN -0.024 nan 8.290 nan 0.000 0.422 231 H N 1.719 120.806 119.070 0.028 0.000 2.533 231 H HA 0.835 5.373 4.556 -0.031 0.000 0.343 231 H C 0.232 175.587 175.328 0.045 0.000 1.160 231 H CA -0.275 55.791 56.048 0.030 0.000 1.218 231 H CB 1.695 31.466 29.762 0.016 0.000 1.566 231 H HN 0.810 nan 8.280 nan 0.000 0.522 232 G N 0.284 109.185 108.800 0.168 0.000 2.329 232 G HA2 0.367 4.308 3.960 -0.031 0.000 0.234 232 G HA3 0.367 4.308 3.960 -0.031 0.000 0.234 232 G C 0.516 175.498 174.900 0.137 0.000 2.693 232 G CA -0.128 45.053 45.100 0.135 0.000 1.036 232 G HN 1.168 nan 8.290 nan 0.000 0.602 233 G N -0.428 108.374 108.800 0.002 0.000 2.218 233 G HA2 0.371 4.312 3.960 -0.031 0.000 0.216 233 G HA3 0.371 4.312 3.960 -0.031 0.000 0.216 233 G C 1.845 176.496 174.900 -0.414 0.000 0.994 233 G CA 1.273 46.241 45.100 -0.221 0.000 0.637 233 G HN 2.630 nan 8.290 nan 0.000 0.505 234 G N -0.051 108.619 108.800 -0.217 0.000 2.295 234 G HA2 -0.158 3.784 3.960 -0.031 0.000 0.287 234 G HA3 -0.158 3.784 3.960 -0.031 0.000 0.287 234 G C 0.229 175.000 174.900 -0.215 0.000 1.055 234 G CA 1.163 46.166 45.100 -0.162 0.000 0.922 234 G HN 1.380 nan 8.290 nan 0.000 0.503 235 H N -0.379 118.676 119.070 -0.024 0.000 2.639 235 H HA 0.493 5.028 4.556 -0.035 0.000 0.373 235 H C 1.119 176.431 175.328 -0.028 0.000 1.372 235 H CA 0.364 56.396 56.048 -0.026 0.000 1.448 235 H CB 0.396 30.144 29.762 -0.022 0.000 1.544 235 H HN 0.234 nan 8.280 nan 0.000 0.615 236 E N 0.579 120.852 120.200 0.122 0.000 2.360 236 E HA -0.295 4.036 4.350 -0.031 0.000 0.238 236 E C -0.486 176.112 176.600 -0.002 0.000 1.186 236 E CA 0.880 57.312 56.400 0.054 0.000 0.719 236 E CB -1.226 28.503 29.700 0.049 0.000 1.236 236 E HN 0.729 nan 8.360 nan 0.000 0.386 237 R N -2.146 118.347 120.500 -0.012 0.000 3.423 237 R HA -0.252 4.070 4.340 -0.031 0.000 0.271 237 R C 1.052 177.325 176.300 -0.045 0.000 1.093 237 R CA 1.108 57.186 56.100 -0.036 0.000 0.730 237 R CB -2.305 27.970 30.300 -0.042 0.000 1.190 237 R HN 0.738 nan 8.270 nan 0.000 0.437 238 G N -0.981 107.792 108.800 -0.046 0.000 2.179 238 G HA2 -0.375 3.566 3.960 -0.031 0.000 0.260 238 G HA3 -0.375 3.566 3.960 -0.031 0.000 0.260 238 G C 0.609 175.472 174.900 -0.061 0.000 0.977 238 G CA 0.552 45.623 45.100 -0.048 0.000 0.641 238 G HN 0.407 nan 8.290 nan 0.000 0.533 239 M N -1.141 118.420 119.600 -0.064 0.000 2.461 239 M HA 0.312 4.774 4.480 -0.031 0.000 0.255 239 M C 1.126 177.373 176.300 -0.088 0.000 1.137 239 M CA 0.314 55.562 55.300 -0.086 0.000 1.086 239 M CB 0.653 33.195 32.600 -0.096 0.000 1.356 239 M HN 0.053 nan 8.290 nan 0.000 0.487 240 R N 0.553 121.023 120.500 -0.050 0.000 2.983 240 R HA 0.289 4.611 4.340 -0.031 0.000 0.290 240 R C -1.691 174.632 176.300 0.038 0.000 1.327 240 R CA 0.058 56.139 56.100 -0.032 0.000 1.062 240 R CB 1.182 31.471 30.300 -0.020 0.000 1.307 240 R HN -0.037 nan 8.270 nan 0.000 0.389 241 S N 0.473 116.204 115.700 0.052 0.000 2.617 241 S HA 0.868 5.320 4.470 -0.031 0.000 0.269 241 S C 0.228 174.875 174.600 0.079 0.000 1.292 241 S CA 0.578 58.910 58.200 0.221 0.000 1.010 241 S CB 1.527 64.866 63.200 0.231 0.000 0.944 241 S HN 0.885 nan 8.310 nan 0.000 0.536 242 G N 0.643 109.396 108.800 -0.078 0.000 2.362 242 G HA2 0.074 4.015 3.960 -0.031 0.000 0.656 242 G HA3 0.074 4.015 3.960 -0.031 0.000 0.656 242 G C -0.762 173.877 174.900 -0.435 0.000 1.376 242 G CA -1.120 43.847 45.100 -0.222 0.000 0.971 242 G HN 0.677 nan 8.290 nan 0.000 0.636 243 T N 1.048 115.431 114.554 -0.284 0.000 2.916 243 T HA 0.391 4.722 4.350 -0.031 0.000 0.303 243 T C 0.626 175.219 174.700 -0.178 0.000 1.025 243 T CA -0.010 61.948 62.100 -0.236 0.000 1.142 243 T CB 0.686 69.481 68.868 -0.122 0.000 0.947 243 T HN 0.483 nan 8.240 nan 0.000 0.544 244 L N 6.336 127.455 121.223 -0.174 0.000 2.315 244 L HA 0.305 4.626 4.340 -0.031 0.000 0.283 244 L C -1.874 174.901 176.870 -0.157 0.000 1.089 244 L CA -2.491 52.242 54.840 -0.178 0.000 0.833 244 L CB 0.233 42.175 42.059 -0.194 0.000 1.170 244 L HN 0.419 nan 8.230 nan 0.000 0.442 245 P HA 0.119 nan 4.420 nan 0.000 0.268 245 P C 1.069 178.232 177.300 -0.229 0.000 1.541 245 P CA -0.226 62.791 63.100 -0.140 0.000 1.093 245 P CB 0.559 32.148 31.700 -0.186 0.000 1.551 246 V N 3.128 122.981 119.914 -0.102 0.000 2.287 246 V HA -0.290 3.811 4.120 -0.031 0.000 0.248 246 V C 2.576 178.539 176.094 -0.218 0.000 1.053 246 V CA 2.294 64.488 62.300 -0.176 0.000 1.027 246 V CB -1.455 30.332 31.823 -0.060 0.000 0.646 246 V HN 0.648 nan 8.190 nan 0.000 0.447 247 H N 0.182 119.200 119.070 -0.087 0.000 2.353 247 H HA -0.165 4.373 4.556 -0.029 0.000 0.300 247 H C 2.051 177.339 175.328 -0.066 0.000 1.090 247 H CA 1.721 57.755 56.048 -0.025 0.000 1.327 247 H CB -0.559 29.260 29.762 0.095 0.000 1.383 247 H HN 0.416 nan 8.280 nan 0.000 0.508 248 Q N 0.881 120.195 119.800 -0.811 0.000 2.020 248 Q HA -0.038 4.283 4.340 -0.031 0.000 0.202 248 Q C 2.910 178.727 176.000 -0.305 0.000 0.982 248 Q CA 1.217 56.717 55.803 -0.507 0.000 0.838 248 Q CB -0.207 28.224 28.738 -0.511 0.000 0.899 248 Q HN 0.528 nan 8.270 nan 0.000 0.423 249 I N 0.311 120.647 120.570 -0.389 0.000 2.163 249 I HA -0.277 3.874 4.170 -0.031 0.000 0.243 249 I C 2.419 178.368 176.117 -0.280 0.000 1.085 249 I CA 0.933 61.974 61.300 -0.432 0.000 1.347 249 I CB -0.411 37.149 38.000 -0.733 0.000 1.044 249 I HN -0.014 nan 8.210 nan 0.000 0.408 250 V N 1.031 120.757 119.914 -0.313 0.000 2.332 250 V HA -0.252 3.850 4.120 -0.031 0.000 0.248 250 V C 2.583 178.619 176.094 -0.097 0.000 1.055 250 V CA 2.277 64.417 62.300 -0.267 0.000 1.038 250 V CB -1.396 30.131 31.823 -0.493 0.000 0.651 250 V HN 0.600 nan 8.190 nan 0.000 0.450 251 G N -1.073 107.691 108.800 -0.060 0.000 2.418 251 G HA2 -0.335 3.606 3.960 -0.031 0.000 0.217 251 G HA3 -0.335 3.606 3.960 -0.031 0.000 0.217 251 G C 1.646 176.584 174.900 0.064 0.000 1.158 251 G CA 1.186 46.303 45.100 0.027 0.000 0.771 251 G HN 0.463 nan 8.290 nan 0.000 0.545 252 M N 0.876 120.497 119.600 0.034 0.000 2.132 252 M HA 0.085 4.546 4.480 -0.031 0.000 0.263 252 M C 2.579 178.938 176.300 0.099 0.000 1.065 252 M CA 1.808 57.166 55.300 0.096 0.000 1.122 252 M CB -0.260 32.367 32.600 0.044 0.000 1.365 252 M HN 0.212 nan 8.290 nan 0.000 0.411 253 G N -0.033 108.781 108.800 0.023 0.000 2.421 253 G HA2 -0.290 3.652 3.960 -0.031 0.000 0.216 253 G HA3 -0.290 3.652 3.960 -0.031 0.000 0.216 253 G C 1.201 176.165 174.900 0.106 0.000 1.171 253 G CA 1.278 46.398 45.100 0.034 0.000 0.775 253 G HN 0.545 nan 8.290 nan 0.000 0.543 254 E N 1.131 121.384 120.200 0.088 0.000 2.118 254 E HA -0.016 4.316 4.350 -0.031 0.000 0.195 254 E C 2.597 179.280 176.600 0.139 0.000 0.992 254 E CA 1.574 58.035 56.400 0.102 0.000 0.804 254 E CB -0.576 29.178 29.700 0.090 0.000 0.741 254 E HN 0.302 nan 8.360 nan 0.000 0.458 255 A N -0.616 122.316 122.820 0.187 0.000 1.930 255 A HA -0.143 4.158 4.320 -0.031 0.000 0.217 255 A C 1.969 179.676 177.584 0.205 0.000 1.175 255 A CA 1.435 53.600 52.037 0.213 0.000 0.627 255 A CB -0.878 18.277 19.000 0.258 0.000 0.815 255 A HN 0.417 nan 8.150 nan 0.000 0.443 256 Y N -0.401 119.918 120.300 0.033 0.000 2.314 256 Y HA -0.066 4.465 4.550 -0.032 0.000 0.293 256 Y C 2.511 178.408 175.900 -0.006 0.000 1.129 256 Y CA 1.285 59.382 58.100 -0.004 0.000 1.201 256 Y CB -0.309 38.131 38.460 -0.034 0.000 0.999 256 Y HN 0.314 nan 8.280 nan 0.000 0.541 257 R N 0.525 121.119 120.500 0.157 0.000 2.062 257 R HA -0.145 4.176 4.340 -0.031 0.000 0.231 257 R C 2.060 178.389 176.300 0.049 0.000 1.136 257 R CA 1.855 58.005 56.100 0.085 0.000 0.948 257 R CB -0.541 29.804 30.300 0.076 0.000 0.845 257 R HN 0.312 nan 8.270 nan 0.000 0.430 258 I N 1.033 121.635 120.570 0.054 0.000 2.264 258 I HA -0.266 3.885 4.170 -0.031 0.000 0.248 258 I C 2.621 178.740 176.117 0.004 0.000 1.111 258 I CA 1.291 62.608 61.300 0.028 0.000 1.382 258 I CB -0.456 37.566 38.000 0.037 0.000 1.060 258 I HN 0.308 nan 8.210 nan 0.000 0.418 259 A N 0.946 123.763 122.820 -0.004 0.000 1.858 259 A HA -0.269 4.033 4.320 -0.031 0.000 0.216 259 A C 2.409 179.961 177.584 -0.053 0.000 1.190 259 A CA 1.968 53.976 52.037 -0.048 0.000 0.617 259 A CB -0.597 18.317 19.000 -0.142 0.000 0.827 259 A HN 0.355 nan 8.150 nan 0.000 0.443 260 K N -0.440 119.934 120.400 -0.044 0.000 2.160 260 K HA -0.218 4.084 4.320 -0.031 0.000 0.206 260 K C 2.000 178.586 176.600 -0.025 0.000 1.047 260 K CA 1.803 58.069 56.287 -0.035 0.000 0.930 260 K CB -0.123 32.368 32.500 -0.015 0.000 0.720 260 K HN 0.663 nan 8.250 nan 0.000 0.450 261 E N 0.133 120.323 120.200 -0.017 0.000 2.033 261 E HA -0.112 4.219 4.350 -0.031 0.000 0.189 261 E C 0.870 177.454 176.600 -0.025 0.000 0.979 261 E CA 0.971 57.362 56.400 -0.016 0.000 0.802 261 E CB 0.283 29.977 29.700 -0.009 0.000 0.763 261 E HN 0.376 nan 8.360 nan 0.000 0.449 262 E N 0.068 120.249 120.200 -0.032 0.000 2.444 262 E HA 0.034 4.366 4.350 -0.031 0.000 0.191 262 E C 1.503 178.078 176.600 -0.041 0.000 1.041 262 E CA -0.314 56.061 56.400 -0.041 0.000 0.883 262 E CB 0.256 29.923 29.700 -0.055 0.000 1.024 262 E HN 0.250 nan 8.360 nan 0.000 0.470 263 M N 1.134 120.711 119.600 -0.039 0.000 2.059 263 M HA -0.200 4.261 4.480 -0.031 0.000 0.259 263 M C 2.283 178.561 176.300 -0.037 0.000 1.072 263 M CA 2.019 57.294 55.300 -0.041 0.000 1.117 263 M CB -0.038 32.534 32.600 -0.048 0.000 1.320 263 M HN 0.234 nan 8.290 nan 0.000 0.408 264 A N -0.533 122.267 122.820 -0.033 0.000 1.883 264 A HA -0.170 4.132 4.320 -0.031 0.000 0.217 264 A C 2.109 179.675 177.584 -0.029 0.000 1.186 264 A CA 2.421 54.441 52.037 -0.028 0.000 0.624 264 A CB -1.383 17.602 19.000 -0.024 0.000 0.822 264 A HN 0.601 nan 8.150 nan 0.000 0.444 265 T N -0.732 113.803 114.554 -0.032 0.000 2.777 265 T HA -0.105 4.226 4.350 -0.031 0.000 0.266 265 T C 1.951 176.628 174.700 -0.038 0.000 1.040 265 T CA 1.695 63.774 62.100 -0.034 0.000 1.141 265 T CB -0.212 68.634 68.868 -0.037 0.000 0.868 265 T HN 0.607 nan 8.240 nan 0.000 0.444 266 E N 0.889 121.062 120.200 -0.045 0.000 2.077 266 E HA -0.066 4.266 4.350 -0.031 0.000 0.193 266 E C 2.007 178.583 176.600 -0.040 0.000 0.989 266 E CA 1.107 57.477 56.400 -0.050 0.000 0.800 266 E CB -0.247 29.419 29.700 -0.056 0.000 0.746 266 E HN 0.239 nan 8.360 nan 0.000 0.452 267 M N 0.434 120.014 119.600 -0.034 0.000 2.319 267 M HA -0.029 4.433 4.480 -0.031 0.000 0.265 267 M C 1.810 178.095 176.300 -0.025 0.000 1.068 267 M CA 1.070 56.351 55.300 -0.031 0.000 1.118 267 M CB -0.635 31.946 32.600 -0.033 0.000 1.395 267 M HN 0.116 nan 8.290 nan 0.000 0.435 268 E N 0.215 120.400 120.200 -0.024 0.000 2.051 268 E HA -0.172 4.160 4.350 -0.031 0.000 0.192 268 E C 2.125 178.715 176.600 -0.017 0.000 0.991 268 E CA 1.005 57.394 56.400 -0.018 0.000 0.799 268 E CB -0.287 29.402 29.700 -0.018 0.000 0.748 268 E HN 0.451 nan 8.360 nan 0.000 0.449 269 R N 0.413 120.898 120.500 -0.024 0.000 2.096 269 R HA -0.071 4.250 4.340 -0.031 0.000 0.235 269 R C 2.591 178.879 176.300 -0.020 0.000 1.127 269 R CA 0.794 56.879 56.100 -0.024 0.000 0.968 269 R CB -0.161 30.117 30.300 -0.036 0.000 0.861 269 R HN 0.141 nan 8.270 nan 0.000 0.440 270 L N 0.403 121.612 121.223 -0.024 0.000 2.027 270 L HA -0.175 4.147 4.340 -0.031 0.000 0.206 270 L C 2.581 179.446 176.870 -0.008 0.000 1.074 270 L CA 1.737 56.564 54.840 -0.021 0.000 0.745 270 L CB -0.422 41.619 42.059 -0.030 0.000 0.898 270 L HN 0.285 nan 8.230 nan 0.000 0.433 271 R N 0.041 120.535 120.500 -0.009 0.000 2.235 271 R HA -0.005 4.317 4.340 -0.031 0.000 0.213 271 R C 2.055 178.360 176.300 0.009 0.000 1.059 271 R CA 1.074 57.173 56.100 -0.002 0.000 0.997 271 R CB -0.925 29.372 30.300 -0.006 0.000 0.884 271 R HN 0.191 nan 8.270 nan 0.000 0.462 272 G N 1.655 110.458 108.800 0.005 0.000 2.404 272 G HA2 -0.152 3.790 3.960 -0.031 0.000 0.215 272 G HA3 -0.152 3.790 3.960 -0.031 0.000 0.215 272 G C 1.455 176.364 174.900 0.015 0.000 1.174 272 G CA 0.640 45.745 45.100 0.009 0.000 0.780 272 G HN 0.212 nan 8.290 nan 0.000 0.537 273 L N -0.162 121.069 121.223 0.013 0.000 2.141 273 L HA 0.028 4.349 4.340 -0.031 0.000 0.209 273 L C 2.958 179.846 176.870 0.029 0.000 1.094 273 L CA 0.612 55.464 54.840 0.020 0.000 0.763 273 L CB -0.358 41.713 42.059 0.020 0.000 0.908 273 L HN 0.107 nan 8.230 nan 0.000 0.437 274 R N 1.058 121.575 120.500 0.029 0.000 2.081 274 R HA -0.150 4.171 4.340 -0.031 0.000 0.235 274 R C 1.736 178.079 176.300 0.071 0.000 1.131 274 R CA 1.898 58.022 56.100 0.040 0.000 0.960 274 R CB -0.513 29.799 30.300 0.021 0.000 0.856 274 R HN 0.528 nan 8.270 nan 0.000 0.436 275 N N -0.083 118.657 118.700 0.068 0.000 2.331 275 N HA -0.120 4.601 4.740 -0.031 0.000 0.180 275 N C 1.973 177.538 175.510 0.092 0.000 1.019 275 N CA 0.377 53.492 53.050 0.107 0.000 0.881 275 N CB -0.063 38.470 38.487 0.076 0.000 0.972 275 N HN 0.200 nan 8.380 nan 0.000 0.435 276 R N 0.937 121.467 120.500 0.050 0.000 2.092 276 R HA -0.079 4.243 4.340 -0.031 0.000 0.231 276 R C 2.088 178.394 176.300 0.010 0.000 1.119 276 R CA 0.880 56.993 56.100 0.022 0.000 0.970 276 R CB -0.133 30.175 30.300 0.014 0.000 0.864 276 R HN 0.161 nan 8.270 nan 0.000 0.440 277 L N 0.215 121.452 121.223 0.024 0.000 2.072 277 L HA -0.119 4.202 4.340 -0.031 0.000 0.205 277 L C 1.933 178.818 176.870 0.025 0.000 1.079 277 L CA 1.613 56.444 54.840 -0.015 0.000 0.752 277 L CB -0.738 41.288 42.059 -0.056 0.000 0.906 277 L HN 0.340 nan 8.230 nan 0.000 0.436 278 W N 0.231 121.473 121.300 -0.097 0.000 2.381 278 W HA -0.208 4.435 4.660 -0.029 0.000 0.301 278 W C 1.876 178.356 176.519 -0.065 0.000 1.205 278 W CA 1.099 58.393 57.345 -0.084 0.000 1.285 278 W CB -0.113 29.309 29.460 -0.063 0.000 1.133 278 W HN 0.295 nan 8.180 nan 0.000 0.521 279 N N 0.641 119.250 118.700 -0.153 0.000 2.289 279 N HA -0.117 4.605 4.740 -0.031 0.000 0.184 279 N C 1.817 177.173 175.510 -0.256 0.000 1.016 279 N CA 1.812 54.713 53.050 -0.248 0.000 0.872 279 N CB -1.128 37.305 38.487 -0.090 0.000 0.973 279 N HN 0.280 nan 8.380 nan 0.000 0.433 280 G N 0.218 108.906 108.800 -0.188 0.000 2.712 280 G HA2 0.057 3.999 3.960 -0.031 0.000 0.212 280 G HA3 0.057 3.999 3.960 -0.031 0.000 0.212 280 G C 1.348 176.135 174.900 -0.188 0.000 1.142 280 G CA 0.288 45.294 45.100 -0.156 0.000 0.789 280 G HN 0.492 nan 8.290 nan 0.000 0.535 281 I N -2.536 117.868 120.570 -0.277 0.000 4.526 281 I HA 0.331 4.482 4.170 -0.031 0.000 0.330 281 I C 2.003 177.850 176.117 -0.449 0.000 1.323 281 I CA 0.150 61.300 61.300 -0.249 0.000 1.218 281 I CB 0.268 38.209 38.000 -0.098 0.000 1.233 281 I HN 0.056 nan 8.210 nan 0.000 0.430 282 K N 0.757 120.654 120.400 -0.838 0.000 2.360 282 K HA -0.080 4.222 4.320 -0.031 0.000 0.201 282 K C 0.387 176.665 176.600 -0.536 0.000 1.046 282 K CA 1.612 57.199 56.287 -1.167 0.000 0.945 282 K CB -0.259 31.273 32.500 -1.614 0.000 0.750 282 K HN 0.258 nan 8.250 nan 0.000 0.464 283 D N 1.004 121.192 120.400 -0.353 0.000 2.349 283 D HA 0.174 4.796 4.640 -0.031 0.000 0.214 283 D C 0.320 176.542 176.300 -0.130 0.000 1.063 283 D CA -0.016 53.864 54.000 -0.199 0.000 0.847 283 D CB 0.128 40.836 40.800 -0.154 0.000 0.933 283 D HN 0.243 nan 8.370 nan 0.000 0.513 284 I N 1.492 121.978 120.570 -0.140 0.000 2.618 284 I HA -0.061 4.091 4.170 -0.031 0.000 0.284 284 I C 1.806 177.892 176.117 -0.051 0.000 1.146 284 I CA -0.042 61.214 61.300 -0.072 0.000 1.425 284 I CB 0.874 38.850 38.000 -0.041 0.000 1.383 284 I HN -0.129 nan 8.210 nan 0.000 0.562 285 E N 4.397 124.614 120.200 0.029 0.000 2.055 285 E HA -0.222 4.109 4.350 -0.031 0.000 0.209 285 E C 0.324 176.942 176.600 0.029 0.000 1.036 285 E CA 1.558 58.020 56.400 0.103 0.000 0.849 285 E CB 0.083 29.969 29.700 0.309 0.000 0.767 285 E HN 0.564 nan 8.360 nan 0.000 0.461 286 E N 0.688 120.897 120.200 0.015 0.000 3.312 286 E HA 0.137 4.469 4.350 -0.031 0.000 0.215 286 E C -0.647 175.734 176.600 -0.366 0.000 1.160 286 E CA -0.081 56.237 56.400 -0.137 0.000 1.267 286 E CB 0.923 30.681 29.700 0.098 0.000 1.361 286 E HN 0.053 nan 8.360 nan 0.000 0.433 287 V N -1.578 118.034 119.914 -0.503 0.000 2.769 287 V HA 0.649 4.751 4.120 -0.031 0.000 0.312 287 V C -0.874 174.821 176.094 -0.667 0.000 1.058 287 V CA -0.765 61.254 62.300 -0.469 0.000 0.952 287 V CB 1.214 32.898 31.823 -0.231 0.000 1.019 287 V HN 0.158 nan 8.190 nan 0.000 0.445 288 Y N 3.073 123.353 120.300 -0.034 0.000 2.386 288 Y HA 0.613 5.145 4.550 -0.031 0.000 0.334 288 Y C -0.407 175.450 175.900 -0.071 0.000 1.002 288 Y CA -0.839 57.263 58.100 0.003 0.000 1.068 288 Y CB 2.048 40.480 38.460 -0.047 0.000 1.203 288 Y HN 0.766 nan 8.280 nan 0.000 0.443 289 L N 5.014 126.243 121.223 0.009 0.000 2.361 289 L HA 0.346 4.668 4.340 -0.031 0.000 0.278 289 L C -0.613 176.144 176.870 -0.188 0.000 1.113 289 L CA -0.052 54.589 54.840 -0.332 0.000 0.849 289 L CB 0.111 41.696 42.059 -0.791 0.000 1.155 289 L HN 0.543 nan 8.230 nan 0.000 0.452 290 N N 5.162 123.757 118.700 -0.175 0.000 2.439 290 N HA 0.623 5.344 4.740 -0.031 0.000 0.249 290 N C 0.333 175.752 175.510 -0.151 0.000 1.003 290 N CA 0.615 53.586 53.050 -0.132 0.000 0.942 290 N CB 1.399 39.824 38.487 -0.104 0.000 1.115 290 N HN 0.945 nan 8.380 nan 0.000 0.505 291 G N 2.124 110.838 108.800 -0.143 0.000 2.295 291 G HA2 -0.149 3.793 3.960 -0.031 0.000 0.195 291 G HA3 -0.149 3.793 3.960 -0.031 0.000 0.195 291 G C -1.699 173.092 174.900 -0.182 0.000 1.269 291 G CA -0.758 44.255 45.100 -0.144 0.000 1.170 291 G HN 0.533 nan 8.290 nan 0.000 0.511 292 D N -0.892 119.382 120.400 -0.210 0.000 2.788 292 D HA 0.579 5.201 4.640 -0.031 0.000 0.247 292 D C 1.129 177.259 176.300 -0.283 0.000 1.236 292 D CA -0.575 53.257 54.000 -0.281 0.000 0.898 292 D CB 1.687 42.259 40.800 -0.380 0.000 1.401 292 D HN 0.466 nan 8.370 nan 0.000 0.549 293 L N 3.409 124.460 121.223 -0.287 0.000 2.083 293 L HA 0.015 4.336 4.340 -0.031 0.000 0.209 293 L C 1.558 178.335 176.870 -0.155 0.000 1.083 293 L CA 2.003 56.699 54.840 -0.240 0.000 0.752 293 L CB -0.084 41.836 42.059 -0.232 0.000 0.899 293 L HN 0.533 nan 8.230 nan 0.000 0.433 294 E N -1.474 118.617 120.200 -0.181 0.000 2.190 294 E HA -0.015 4.317 4.350 -0.031 0.000 0.191 294 E C 0.141 176.801 176.600 0.100 0.000 0.978 294 E CA 0.798 57.178 56.400 -0.033 0.000 0.839 294 E CB 0.168 29.900 29.700 0.053 0.000 0.787 294 E HN 0.602 nan 8.360 nan 0.000 0.473 295 H N -1.286 117.763 119.070 -0.035 0.000 2.471 295 H HA 0.541 5.079 4.556 -0.031 0.000 0.234 295 H C 0.058 175.361 175.328 -0.042 0.000 1.388 295 H CA -0.399 55.631 56.048 -0.030 0.000 1.198 295 H CB -0.067 29.686 29.762 -0.015 0.000 1.714 295 H HN 0.033 nan 8.280 nan 0.000 0.536 296 G N 0.029 108.802 108.800 -0.044 0.000 2.568 296 G HA2 0.575 4.516 3.960 -0.031 0.000 0.313 296 G HA3 0.575 4.516 3.960 -0.031 0.000 0.313 296 G C -0.443 174.425 174.900 -0.052 0.000 1.227 296 G CA -0.527 44.534 45.100 -0.064 0.000 0.979 296 G HN 0.529 nan 8.290 nan 0.000 0.486 297 A N 0.764 123.546 122.820 -0.063 0.000 2.483 297 A HA 0.476 4.778 4.320 -0.031 0.000 0.238 297 A C -0.829 176.725 177.584 -0.051 0.000 1.070 297 A CA -0.685 51.312 52.037 -0.067 0.000 0.770 297 A CB 0.334 19.290 19.000 -0.073 0.000 1.008 297 A HN 0.446 nan 8.150 nan 0.000 0.497 298 P HA -0.073 nan 4.420 nan 0.000 0.242 298 P C 0.290 177.578 177.300 -0.021 0.000 1.197 298 P CA 0.968 64.050 63.100 -0.030 0.000 0.765 298 P CB 0.068 31.751 31.700 -0.029 0.000 0.936 299 N N -0.507 118.181 118.700 -0.022 0.000 2.177 299 N HA 0.103 4.825 4.740 -0.031 0.000 0.218 299 N C -0.029 175.495 175.510 0.023 0.000 1.182 299 N CA -0.208 52.839 53.050 -0.004 0.000 0.882 299 N CB 0.363 38.840 38.487 -0.016 0.000 1.052 299 N HN 0.151 nan 8.380 nan 0.000 0.519 300 I N 1.007 121.582 120.570 0.009 0.000 2.498 300 I HA 0.378 4.530 4.170 -0.031 0.000 0.290 300 I C -1.423 174.703 176.117 0.015 0.000 1.032 300 I CA -1.076 60.238 61.300 0.023 0.000 1.073 300 I CB 2.523 40.519 38.000 -0.006 0.000 1.251 300 I HN -0.131 nan 8.210 nan 0.000 0.426 301 L N 6.973 128.243 121.223 0.080 0.000 2.471 301 L HA 0.446 4.768 4.340 -0.031 0.000 0.263 301 L C -0.914 176.049 176.870 0.155 0.000 0.985 301 L CA -0.097 54.789 54.840 0.078 0.000 0.868 301 L CB 1.140 43.276 42.059 0.130 0.000 1.203 301 L HN 0.489 nan 8.230 nan 0.000 0.429 302 N N 4.270 122.979 118.700 0.015 0.000 2.437 302 N HA 0.476 5.198 4.740 -0.031 0.000 0.259 302 N C -1.505 173.989 175.510 -0.027 0.000 0.983 302 N CA -0.090 52.962 53.050 0.004 0.000 0.937 302 N CB 1.583 40.035 38.487 -0.058 0.000 1.122 302 N HN 0.364 nan 8.380 nan 0.000 0.499 303 V N 1.946 121.882 119.914 0.037 0.000 2.540 303 V HA 0.395 4.496 4.120 -0.031 0.000 0.302 303 V C 0.056 175.987 176.094 -0.272 0.000 1.035 303 V CA -0.809 61.430 62.300 -0.102 0.000 0.873 303 V CB 1.824 33.620 31.823 -0.045 0.000 0.992 303 V HN 0.554 nan 8.190 nan 0.000 0.428 304 S N 3.992 119.528 115.700 -0.274 0.000 2.489 304 S HA 0.738 5.190 4.470 -0.031 0.000 0.291 304 S C -0.841 173.549 174.600 -0.351 0.000 1.151 304 S CA -0.266 57.825 58.200 -0.181 0.000 1.082 304 S CB 0.648 63.856 63.200 0.013 0.000 1.019 304 S HN 0.460 nan 8.310 nan 0.000 0.492 305 F N 2.552 122.561 119.950 0.099 0.000 2.402 305 F HA 0.398 4.906 4.527 -0.031 0.000 0.355 305 F C 0.649 176.468 175.800 0.032 0.000 1.123 305 F CA -0.950 57.082 58.000 0.053 0.000 1.021 305 F CB 0.900 39.918 39.000 0.030 0.000 1.160 305 F HN 0.387 nan 8.300 nan 0.000 0.451 306 N N 1.844 120.633 118.700 0.148 0.000 2.513 306 N HA 0.165 4.887 4.740 -0.031 0.000 0.274 306 N C -0.427 175.116 175.510 0.055 0.000 1.189 306 N CA -0.147 52.878 53.050 -0.042 0.000 0.975 306 N CB 0.306 38.685 38.487 -0.179 0.000 1.157 306 N HN 0.525 nan 8.380 nan 0.000 0.465 307 Y N -1.873 118.540 120.300 0.188 0.000 3.589 307 Y HA -0.231 4.301 4.550 -0.030 0.000 0.218 307 Y C -0.186 175.827 175.900 0.190 0.000 1.234 307 Y CA 0.354 58.597 58.100 0.239 0.000 1.576 307 Y CB -2.358 36.362 38.460 0.434 0.000 1.487 307 Y HN 0.250 nan 8.280 nan 0.000 0.616 308 V N -3.412 116.623 119.914 0.201 0.000 2.841 308 V HA 0.766 4.867 4.120 -0.031 0.000 0.310 308 V C 0.007 176.159 176.094 0.096 0.000 1.090 308 V CA -1.779 60.593 62.300 0.119 0.000 0.930 308 V CB 2.351 34.203 31.823 0.048 0.000 1.014 308 V HN 0.051 nan 8.190 nan 0.000 0.425 309 E N 2.800 123.041 120.200 0.068 0.000 2.299 309 E HA 0.453 4.785 4.350 -0.031 0.000 0.272 309 E C 1.308 177.926 176.600 0.030 0.000 1.043 309 E CA 0.778 57.206 56.400 0.047 0.000 0.895 309 E CB 1.447 31.165 29.700 0.031 0.000 1.011 309 E HN 0.972 nan 8.360 nan 0.000 0.432 310 G N 3.511 112.334 108.800 0.038 0.000 2.446 310 G HA2 -0.334 3.607 3.960 -0.031 0.000 0.217 310 G HA3 -0.334 3.607 3.960 -0.031 0.000 0.217 310 G C 1.022 175.924 174.900 0.003 0.000 1.168 310 G CA 0.698 45.827 45.100 0.048 0.000 0.771 310 G HN 0.563 nan 8.290 nan 0.000 0.551 311 E N 0.783 120.959 120.200 -0.039 0.000 2.070 311 E HA -0.168 4.163 4.350 -0.031 0.000 0.197 311 E C 2.916 179.500 176.600 -0.027 0.000 1.004 311 E CA 1.672 58.045 56.400 -0.044 0.000 0.805 311 E CB -0.203 29.462 29.700 -0.060 0.000 0.744 311 E HN 0.597 nan 8.360 nan 0.000 0.451 312 S N 0.975 116.661 115.700 -0.023 0.000 2.428 312 S HA -0.057 4.395 4.470 -0.031 0.000 0.230 312 S C 2.026 176.604 174.600 -0.036 0.000 1.014 312 S CA 0.330 58.515 58.200 -0.025 0.000 0.957 312 S CB -0.279 62.909 63.200 -0.020 0.000 0.784 312 S HN 0.181 nan 8.310 nan 0.000 0.499 313 L N 0.359 121.559 121.223 -0.038 0.000 2.012 313 L HA -0.052 4.269 4.340 -0.031 0.000 0.210 313 L C 2.436 179.269 176.870 -0.062 0.000 1.073 313 L CA 1.541 56.340 54.840 -0.068 0.000 0.748 313 L CB -0.376 41.650 42.059 -0.055 0.000 0.891 313 L HN 0.322 nan 8.230 nan 0.000 0.431 314 I N -0.435 120.113 120.570 -0.037 0.000 2.614 314 I HA -0.288 3.864 4.170 -0.031 0.000 0.258 314 I C 2.282 178.382 176.117 -0.027 0.000 1.189 314 I CA 1.356 62.636 61.300 -0.033 0.000 1.462 314 I CB -0.040 37.947 38.000 -0.022 0.000 1.092 314 I HN 0.233 nan 8.210 nan 0.000 0.442 315 M N -0.949 118.635 119.600 -0.027 0.000 2.236 315 M HA -0.033 4.428 4.480 -0.031 0.000 0.266 315 M C 2.304 178.591 176.300 -0.022 0.000 1.070 315 M CA 1.352 56.640 55.300 -0.020 0.000 1.137 315 M CB -0.416 32.173 32.600 -0.018 0.000 1.378 315 M HN 0.280 nan 8.290 nan 0.000 0.426 316 A N 0.471 123.269 122.820 -0.038 0.000 1.972 316 A HA -0.054 4.247 4.320 -0.031 0.000 0.219 316 A C 1.697 179.259 177.584 -0.036 0.000 1.169 316 A CA 1.111 53.120 52.037 -0.047 0.000 0.635 316 A CB -0.705 18.249 19.000 -0.077 0.000 0.810 316 A HN 0.486 nan 8.150 nan 0.000 0.446 317 L N -0.265 120.939 121.223 -0.031 0.000 2.851 317 L HA 0.117 4.439 4.340 -0.031 0.000 0.237 317 L C 1.780 178.665 176.870 0.025 0.000 1.257 317 L CA -0.012 54.829 54.840 0.002 0.000 1.061 317 L CB -0.187 41.873 42.059 0.002 0.000 1.372 317 L HN 0.446 nan 8.230 nan 0.000 0.493 318 K N 0.588 120.999 120.400 0.019 0.000 2.218 318 K HA -0.222 4.080 4.320 -0.031 0.000 0.205 318 K C 0.816 177.446 176.600 0.051 0.000 1.046 318 K CA 1.642 57.945 56.287 0.026 0.000 0.933 318 K CB 0.185 32.697 32.500 0.020 0.000 0.728 318 K HN 0.323 nan 8.250 nan 0.000 0.454 319 D N 0.524 120.975 120.400 0.085 0.000 2.363 319 D HA 0.039 4.660 4.640 -0.031 0.000 0.220 319 D C 0.164 176.540 176.300 0.127 0.000 0.994 319 D CA 0.588 54.663 54.000 0.125 0.000 0.890 319 D CB 0.124 41.065 40.800 0.235 0.000 0.906 319 D HN 0.231 nan 8.370 nan 0.000 0.530 320 L N 0.292 121.580 121.223 0.109 0.000 2.329 320 L HA 0.562 4.884 4.340 -0.031 0.000 0.279 320 L C 0.017 176.908 176.870 0.035 0.000 1.014 320 L CA -1.134 53.767 54.840 0.102 0.000 0.814 320 L CB 2.059 44.208 42.059 0.150 0.000 1.257 320 L HN -0.266 nan 8.230 nan 0.000 0.424 321 A N 4.012 126.835 122.820 0.005 0.000 2.621 321 A HA 0.607 4.908 4.320 -0.031 0.000 0.329 321 A C -0.013 177.458 177.584 -0.188 0.000 1.458 321 A CA -0.411 51.587 52.037 -0.065 0.000 1.052 321 A CB -0.070 18.924 19.000 -0.011 0.000 1.142 321 A HN 0.554 nan 8.150 nan 0.000 0.523 322 V N -0.353 119.470 119.914 -0.151 0.000 3.271 322 V HA 0.962 5.064 4.120 -0.031 0.000 0.305 322 V C 0.087 176.077 176.094 -0.174 0.000 1.303 322 V CA -0.372 61.804 62.300 -0.207 0.000 1.038 322 V CB 1.264 32.920 31.823 -0.279 0.000 1.197 322 V HN 0.789 nan 8.190 nan 0.000 0.478 323 S N -1.321 114.266 115.700 -0.188 0.000 2.556 323 S HA 0.606 5.057 4.470 -0.031 0.000 0.271 323 S C 0.265 174.790 174.600 -0.125 0.000 1.135 323 S CA 0.155 58.279 58.200 -0.125 0.000 0.858 323 S CB 1.918 65.059 63.200 -0.099 0.000 1.114 323 S HN 1.815 nan 8.310 nan 0.000 0.468 324 S N 1.693 117.349 115.700 -0.073 0.000 2.540 324 S HA 0.403 4.855 4.470 -0.031 0.000 0.222 324 S C 1.438 176.004 174.600 -0.056 0.000 1.008 324 S CA 0.681 58.849 58.200 -0.053 0.000 0.939 324 S CB 0.277 63.477 63.200 -0.001 0.000 0.865 324 S HN 2.185 nan 8.310 nan 0.000 0.499 325 G N 1.413 110.180 108.800 -0.055 0.000 2.184 325 G HA2 -0.325 3.617 3.960 -0.031 0.000 0.264 325 G HA3 -0.325 3.617 3.960 -0.031 0.000 0.264 325 G C 0.318 175.192 174.900 -0.045 0.000 0.975 325 G CA 0.529 45.590 45.100 -0.065 0.000 0.642 325 G HN 0.891 nan 8.290 nan 0.000 0.536 334 E N 2.706 122.997 120.200 0.151 0.000 2.338 334 E HA 0.491 4.823 4.350 -0.031 0.000 0.272 334 E C -2.400 174.235 176.600 0.059 0.000 1.029 334 E CA -1.361 55.110 56.400 0.119 0.000 0.872 334 E CB 1.663 31.397 29.700 0.057 0.000 1.015 334 E HN 0.566 nan 8.360 nan 0.000 0.417 335 P HA 0.009 nan 4.420 nan 0.000 0.278 335 P C -0.721 176.475 177.300 -0.175 0.000 1.258 335 P CA -0.559 62.293 63.100 -0.413 0.000 0.811 335 P CB 1.229 32.459 31.700 -0.784 0.000 1.063 336 S N 1.090 116.686 115.700 -0.174 0.000 2.784 336 S HA -0.133 4.318 4.470 -0.031 0.000 0.322 336 S C 1.124 175.640 174.600 -0.140 0.000 1.234 336 S CA -0.109 57.993 58.200 -0.164 0.000 1.064 336 S CB -0.700 62.376 63.200 -0.207 0.000 0.787 336 S HN 0.466 nan 8.310 nan 0.000 0.506 337 Y N 4.118 124.370 120.300 -0.080 0.000 2.509 337 Y HA 0.131 4.663 4.550 -0.029 0.000 0.293 337 Y C 1.565 177.429 175.900 -0.060 0.000 1.133 337 Y CA 0.783 58.840 58.100 -0.072 0.000 1.283 337 Y CB -0.688 37.729 38.460 -0.072 0.000 1.001 337 Y HN 0.409 nan 8.280 nan 0.000 0.555 338 V N 1.242 120.790 119.914 -0.608 0.000 2.323 338 V HA -0.238 3.863 4.120 -0.031 0.000 0.244 338 V C 2.485 178.469 176.094 -0.183 0.000 1.041 338 V CA 1.772 63.837 62.300 -0.390 0.000 1.025 338 V CB -0.603 30.944 31.823 -0.459 0.000 0.656 338 V HN 0.488 nan 8.190 nan 0.000 0.451 339 L N -0.604 120.510 121.223 -0.183 0.000 2.056 339 L HA -0.151 4.171 4.340 -0.031 0.000 0.207 339 L C 2.773 179.587 176.870 -0.093 0.000 1.078 339 L CA 1.537 56.301 54.840 -0.126 0.000 0.749 339 L CB -0.673 41.308 42.059 -0.130 0.000 0.901 339 L HN 0.228 nan 8.230 nan 0.000 0.433 340 R N 0.134 120.585 120.500 -0.082 0.000 2.105 340 R HA -0.168 4.154 4.340 -0.031 0.000 0.239 340 R C 2.405 178.689 176.300 -0.025 0.000 1.135 340 R CA 1.439 57.511 56.100 -0.047 0.000 0.967 340 R CB -0.457 29.829 30.300 -0.023 0.000 0.861 340 R HN 0.371 nan 8.270 nan 0.000 0.442 341 A N 0.936 123.749 122.820 -0.012 0.000 1.969 341 A HA -0.081 4.220 4.320 -0.031 0.000 0.218 341 A C 2.075 179.651 177.584 -0.013 0.000 1.169 341 A CA 0.973 53.014 52.037 0.007 0.000 0.635 341 A CB -0.346 18.678 19.000 0.039 0.000 0.810 341 A HN 0.186 nan 8.150 nan 0.000 0.445 342 L N -1.894 119.307 121.223 -0.037 0.000 2.291 342 L HA 0.077 4.399 4.340 -0.031 0.000 0.214 342 L C 1.864 178.705 176.870 -0.048 0.000 1.120 342 L CA 0.895 55.708 54.840 -0.045 0.000 0.799 342 L CB -0.293 41.727 42.059 -0.065 0.000 0.925 342 L HN 0.620 nan 8.230 nan 0.000 0.446 343 G N -0.990 107.781 108.800 -0.048 0.000 2.192 343 G HA2 -0.179 3.763 3.960 -0.031 0.000 0.193 343 G HA3 -0.179 3.763 3.960 -0.031 0.000 0.193 343 G C 0.232 175.093 174.900 -0.065 0.000 0.999 343 G CA -0.650 44.420 45.100 -0.049 0.000 0.659 343 G HN 0.019 nan 8.290 nan 0.000 0.503 344 L N 2.160 123.337 121.223 -0.078 0.000 2.540 344 L HA 0.144 4.466 4.340 -0.031 0.000 0.276 344 L C 1.092 177.920 176.870 -0.069 0.000 1.212 344 L CA 0.588 55.375 54.840 -0.088 0.000 0.893 344 L CB -0.399 41.604 42.059 -0.093 0.000 1.138 344 L HN 0.694 nan 8.230 nan 0.000 0.491 345 N N 1.135 119.797 118.700 -0.064 0.000 2.444 345 N HA -0.011 4.711 4.740 -0.031 0.000 0.255 345 N C 0.333 175.823 175.510 -0.034 0.000 1.255 345 N CA -0.391 52.635 53.050 -0.040 0.000 0.933 345 N CB 0.563 39.033 38.487 -0.029 0.000 1.143 345 N HN 0.440 nan 8.380 nan 0.000 0.453 346 D N -0.113 120.279 120.400 -0.014 0.000 2.182 346 D HA -0.173 4.448 4.640 -0.031 0.000 0.201 346 D C 1.073 177.406 176.300 0.055 0.000 0.986 346 D CA 1.433 55.426 54.000 -0.011 0.000 0.847 346 D CB 0.007 40.827 40.800 0.033 0.000 0.942 346 D HN 0.712 nan 8.370 nan 0.000 0.467 347 E N 0.060 120.307 120.200 0.079 0.000 2.072 347 E HA -0.081 4.251 4.350 -0.031 0.000 0.191 347 E C 2.111 178.760 176.600 0.082 0.000 0.985 347 E CA 0.274 56.742 56.400 0.113 0.000 0.801 347 E CB -0.023 29.723 29.700 0.076 0.000 0.750 347 E HN 0.287 nan 8.360 nan 0.000 0.452 348 L N 0.500 121.735 121.223 0.018 0.000 2.056 348 L HA -0.144 4.178 4.340 -0.031 0.000 0.207 348 L C 2.425 179.298 176.870 0.006 0.000 1.078 348 L CA 1.019 55.860 54.840 0.001 0.000 0.749 348 L CB -0.316 41.711 42.059 -0.054 0.000 0.901 348 L HN 0.141 nan 8.230 nan 0.000 0.433 349 A N -1.214 121.582 122.820 -0.039 0.000 1.972 349 A HA -0.266 4.035 4.320 -0.031 0.000 0.219 349 A C 1.845 179.384 177.584 -0.075 0.000 1.169 349 A CA 1.502 53.485 52.037 -0.090 0.000 0.635 349 A CB -0.822 18.080 19.000 -0.163 0.000 0.810 349 A HN 0.542 nan 8.150 nan 0.000 0.446 350 H N 0.047 119.120 119.070 0.005 0.000 2.462 350 H HA -0.009 4.529 4.556 -0.030 0.000 0.292 350 H C 1.370 176.716 175.328 0.030 0.000 1.049 350 H CA 1.116 57.171 56.048 0.012 0.000 1.334 350 H CB 0.176 29.946 29.762 0.013 0.000 1.404 350 H HN 0.600 nan 8.280 nan 0.000 0.544 351 S N -0.159 115.643 115.700 0.170 0.000 2.506 351 S HA 0.278 4.730 4.470 -0.031 0.000 0.245 351 S C -0.129 174.610 174.600 0.233 0.000 1.088 351 S CA -0.703 57.605 58.200 0.179 0.000 1.099 351 S CB 0.550 63.854 63.200 0.173 0.000 0.805 351 S HN 0.004 nan 8.310 nan 0.000 0.461 352 S N 2.091 117.877 115.700 0.142 0.000 2.472 352 S HA 0.637 5.089 4.470 -0.031 0.000 0.303 352 S C -0.500 174.144 174.600 0.074 0.000 1.099 352 S CA -0.723 57.539 58.200 0.103 0.000 1.077 352 S CB 0.846 64.048 63.200 0.003 0.000 1.031 352 S HN 0.380 nan 8.310 nan 0.000 0.487 353 I N 2.746 123.368 120.570 0.088 0.000 2.433 353 I HA 0.423 4.575 4.170 -0.031 0.000 0.292 353 I C 0.206 176.150 176.117 -0.289 0.000 1.001 353 I CA -0.600 60.614 61.300 -0.143 0.000 1.119 353 I CB 1.610 39.462 38.000 -0.247 0.000 1.289 353 I HN 0.552 nan 8.210 nan 0.000 0.438 354 R N 6.539 126.841 120.500 -0.329 0.000 2.215 354 R HA 0.389 4.711 4.340 -0.031 0.000 0.337 354 R C -1.648 174.477 176.300 -0.292 0.000 1.010 354 R CA -0.407 55.564 56.100 -0.215 0.000 0.871 354 R CB 0.319 30.546 30.300 -0.122 0.000 1.134 354 R HN 0.272 nan 8.270 nan 0.000 0.477 355 F N 2.524 122.495 119.950 0.034 0.000 2.404 355 F HA 0.213 4.722 4.527 -0.030 0.000 0.358 355 F C 0.575 176.398 175.800 0.038 0.000 1.120 355 F CA -0.372 57.654 58.000 0.044 0.000 1.144 355 F CB 1.610 40.657 39.000 0.079 0.000 1.133 355 F HN 0.360 nan 8.300 nan 0.000 0.495 356 S N 4.663 120.472 115.700 0.182 0.000 2.552 356 S HA 0.788 5.239 4.470 -0.031 0.000 0.314 356 S C -0.705 174.053 174.600 0.263 0.000 1.099 356 S CA -0.926 57.375 58.200 0.168 0.000 1.070 356 S CB 0.959 64.229 63.200 0.118 0.000 0.998 356 S HN 0.501 nan 8.310 nan 0.000 0.474 357 L N 2.496 123.815 121.223 0.160 0.000 2.431 357 L HA 0.923 5.244 4.340 -0.031 0.000 0.260 357 L C 0.932 177.619 176.870 -0.305 0.000 1.098 357 L CA -0.646 54.233 54.840 0.064 0.000 0.800 357 L CB 1.027 43.105 42.059 0.031 0.000 1.210 357 L HN 0.942 nan 8.230 nan 0.000 0.465 358 G N -0.575 107.794 108.800 -0.719 0.000 2.731 358 G HA2 0.261 4.203 3.960 -0.031 0.000 0.309 358 G HA3 0.261 4.203 3.960 -0.031 0.000 0.309 358 G C -0.174 174.491 174.900 -0.392 0.000 1.273 358 G CA -0.611 43.867 45.100 -1.037 0.000 0.798 358 G HN 0.511 nan 8.290 nan 0.000 0.509 359 R N -1.324 119.105 120.500 -0.119 0.000 2.237 359 R HA 0.098 4.419 4.340 -0.031 0.000 0.219 359 R C 1.082 177.351 176.300 -0.051 0.000 1.080 359 R CA 1.396 57.429 56.100 -0.112 0.000 0.995 359 R CB -0.210 29.833 30.300 -0.429 0.000 0.875 359 R HN 0.346 nan 8.270 nan 0.000 0.462 360 F N -0.881 119.077 119.950 0.012 0.000 2.678 360 F HA 0.226 4.735 4.527 -0.031 0.000 0.305 360 F C 0.390 176.262 175.800 0.120 0.000 1.090 360 F CA -0.095 57.968 58.000 0.105 0.000 1.272 360 F CB 0.448 39.576 39.000 0.214 0.000 1.060 360 F HN -0.270 nan 8.300 nan 0.000 0.576 361 T N 1.563 116.259 114.554 0.237 0.000 2.888 361 T HA 0.325 4.657 4.350 -0.031 0.000 0.301 361 T C 0.638 175.394 174.700 0.093 0.000 1.001 361 T CA 0.088 62.297 62.100 0.182 0.000 1.147 361 T CB 0.631 69.576 68.868 0.128 0.000 0.931 361 T HN 0.214 nan 8.240 nan 0.000 0.541 362 T N 0.250 114.861 114.554 0.095 0.000 2.949 362 T HA 0.445 4.777 4.350 -0.031 0.000 0.287 362 T C 1.103 175.834 174.700 0.051 0.000 1.034 362 T CA -1.032 61.101 62.100 0.054 0.000 1.018 362 T CB 1.684 70.582 68.868 0.050 0.000 1.135 362 T HN 0.510 nan 8.240 nan 0.000 0.532 363 E N 0.080 120.300 120.200 0.034 0.000 2.085 363 E HA -0.198 4.134 4.350 -0.031 0.000 0.194 363 E C 1.931 178.560 176.600 0.048 0.000 0.994 363 E CA 1.343 57.763 56.400 0.033 0.000 0.801 363 E CB -0.002 29.710 29.700 0.020 0.000 0.743 363 E HN 0.839 nan 8.360 nan 0.000 0.453 364 E N 0.626 120.856 120.200 0.050 0.000 2.085 364 E HA -0.238 4.093 4.350 -0.031 0.000 0.194 364 E C 1.799 178.456 176.600 0.096 0.000 0.994 364 E CA 1.164 57.602 56.400 0.063 0.000 0.801 364 E CB 0.106 29.834 29.700 0.046 0.000 0.743 364 E HN 0.285 nan 8.360 nan 0.000 0.453 365 E N 0.045 120.298 120.200 0.089 0.000 2.150 365 E HA -0.166 4.165 4.350 -0.031 0.000 0.193 365 E C 2.119 178.810 176.600 0.152 0.000 0.985 365 E CA 0.569 57.037 56.400 0.114 0.000 0.814 365 E CB 0.071 29.837 29.700 0.110 0.000 0.752 365 E HN 0.322 nan 8.360 nan 0.000 0.466 366 I N 1.856 122.491 120.570 0.107 0.000 2.252 366 I HA -0.206 3.945 4.170 -0.031 0.000 0.245 366 I C 1.741 177.896 176.117 0.064 0.000 1.102 366 I CA 1.296 62.642 61.300 0.076 0.000 1.385 366 I CB -0.937 37.090 38.000 0.045 0.000 1.064 366 I HN 0.047 nan 8.210 nan 0.000 0.414 367 D N -0.139 120.304 120.400 0.071 0.000 2.144 367 D HA -0.237 4.384 4.640 -0.031 0.000 0.199 367 D C 2.103 178.445 176.300 0.071 0.000 0.984 367 D CA 1.153 55.184 54.000 0.051 0.000 0.834 367 D CB -0.415 40.414 40.800 0.049 0.000 0.955 367 D HN 0.374 nan 8.370 nan 0.000 0.465 368 Y N 1.580 121.885 120.300 0.007 0.000 2.224 368 Y HA -0.221 4.311 4.550 -0.031 0.000 0.289 368 Y C 2.316 178.222 175.900 0.009 0.000 1.146 368 Y CA 1.710 59.817 58.100 0.011 0.000 1.182 368 Y CB -0.217 38.258 38.460 0.026 0.000 0.983 368 Y HN -0.125 nan 8.280 nan 0.000 0.524 369 T N 1.168 115.834 114.554 0.186 0.000 2.737 369 T HA -0.178 4.154 4.350 -0.031 0.000 0.265 369 T C 1.941 176.619 174.700 -0.037 0.000 1.038 369 T CA 1.895 64.053 62.100 0.098 0.000 1.144 369 T CB -0.407 68.522 68.868 0.102 0.000 0.866 369 T HN 0.339 nan 8.240 nan 0.000 0.434 370 I N 1.012 121.549 120.570 -0.055 0.000 2.163 370 I HA -0.176 3.976 4.170 -0.031 0.000 0.243 370 I C 2.761 178.814 176.117 -0.105 0.000 1.085 370 I CA 1.224 62.472 61.300 -0.087 0.000 1.347 370 I CB -0.351 37.605 38.000 -0.073 0.000 1.044 370 I HN 0.166 nan 8.210 nan 0.000 0.408 371 E N 0.480 120.602 120.200 -0.130 0.000 2.072 371 E HA -0.207 4.124 4.350 -0.031 0.000 0.191 371 E C 2.107 178.589 176.600 -0.198 0.000 0.985 371 E CA 1.032 57.335 56.400 -0.162 0.000 0.801 371 E CB -0.491 29.097 29.700 -0.187 0.000 0.750 371 E HN 0.309 nan 8.360 nan 0.000 0.452 372 L N 0.759 121.826 121.223 -0.260 0.000 2.012 372 L HA -0.163 4.159 4.340 -0.031 0.000 0.210 372 L C 2.312 179.096 176.870 -0.143 0.000 1.073 372 L CA 1.357 56.060 54.840 -0.228 0.000 0.748 372 L CB -0.560 41.372 42.059 -0.211 0.000 0.891 372 L HN -0.086 nan 8.230 nan 0.000 0.431 373 V N -0.154 119.695 119.914 -0.109 0.000 2.343 373 V HA -0.283 3.819 4.120 -0.031 0.000 0.247 373 V C 2.703 178.715 176.094 -0.137 0.000 1.051 373 V CA 1.983 64.214 62.300 -0.114 0.000 1.036 373 V CB -0.704 31.093 31.823 -0.044 0.000 0.654 373 V HN 0.450 nan 8.190 nan 0.000 0.451 374 R N 0.971 121.402 120.500 -0.115 0.000 2.103 374 R HA -0.197 4.124 4.340 -0.031 0.000 0.234 374 R C 2.321 178.545 176.300 -0.126 0.000 1.132 374 R CA 2.039 58.072 56.100 -0.111 0.000 0.925 374 R CB -0.465 29.776 30.300 -0.100 0.000 0.842 374 R HN 0.614 nan 8.270 nan 0.000 0.430 375 K N -0.065 120.260 120.400 -0.125 0.000 2.366 375 K HA 0.117 4.419 4.320 -0.031 0.000 0.198 375 K C 1.912 178.436 176.600 -0.127 0.000 1.044 375 K CA 0.984 57.201 56.287 -0.117 0.000 0.973 375 K CB 0.186 32.625 32.500 -0.103 0.000 0.767 375 K HN -0.047 nan 8.250 nan 0.000 0.475 376 S N 1.515 117.128 115.700 -0.145 0.000 2.362 376 S HA 0.011 4.462 4.470 -0.031 0.000 0.221 376 S C 1.903 176.389 174.600 -0.189 0.000 1.032 376 S CA 0.585 58.694 58.200 -0.153 0.000 0.973 376 S CB -0.062 63.043 63.200 -0.158 0.000 0.849 376 S HN 0.170 nan 8.310 nan 0.000 0.465 377 I N 1.975 122.405 120.570 -0.234 0.000 2.361 377 I HA -0.096 4.056 4.170 -0.031 0.000 0.251 377 I C 2.525 178.473 176.117 -0.282 0.000 1.133 377 I CA 1.216 62.354 61.300 -0.270 0.000 1.413 377 I CB -1.971 35.873 38.000 -0.261 0.000 1.073 377 I HN 0.332 nan 8.210 nan 0.000 0.424 378 G N 1.770 110.432 108.800 -0.230 0.000 2.404 378 G HA2 -0.244 3.698 3.960 -0.031 0.000 0.215 378 G HA3 -0.244 3.698 3.960 -0.031 0.000 0.215 378 G C 1.726 176.513 174.900 -0.189 0.000 1.174 378 G CA 0.702 45.668 45.100 -0.223 0.000 0.780 378 G HN 0.488 nan 8.290 nan 0.000 0.537 379 R N -0.052 120.365 120.500 -0.139 0.000 2.236 379 R HA 0.318 4.639 4.340 -0.031 0.000 0.208 379 R C 2.167 178.412 176.300 -0.092 0.000 1.036 379 R CA 0.460 56.502 56.100 -0.096 0.000 1.001 379 R CB -0.431 29.826 30.300 -0.072 0.000 0.896 379 R HN 0.354 nan 8.270 nan 0.000 0.464 380 L N 0.628 121.775 121.223 -0.126 0.000 2.095 380 L HA 0.046 4.368 4.340 -0.031 0.000 0.204 380 L C 2.501 179.314 176.870 -0.095 0.000 1.080 380 L CA 1.194 55.974 54.840 -0.100 0.000 0.759 380 L CB -0.141 41.848 42.059 -0.116 0.000 0.914 380 L HN 0.156 nan 8.230 nan 0.000 0.439 381 R N -0.346 120.025 120.500 -0.215 0.000 2.237 381 R HA -0.125 4.196 4.340 -0.031 0.000 0.219 381 R C 1.650 177.915 176.300 -0.059 0.000 1.080 381 R CA 0.769 56.697 56.100 -0.286 0.000 0.995 381 R CB -0.180 29.458 30.300 -1.103 0.000 0.875 381 R HN 0.337 nan 8.270 nan 0.000 0.462 382 D N 0.863 121.232 120.400 -0.052 0.000 2.078 382 D HA -0.138 4.484 4.640 -0.031 0.000 0.193 382 D C 1.690 178.034 176.300 0.074 0.000 0.990 382 D CA 1.221 55.249 54.000 0.046 0.000 0.827 382 D CB -0.069 40.735 40.800 0.008 0.000 0.975 382 D HN 0.172 nan 8.370 nan 0.000 0.451 383 L N 0.133 121.380 121.223 0.039 0.000 2.551 383 L HA 0.010 4.332 4.340 -0.031 0.000 0.228 383 L C 1.055 177.969 176.870 0.074 0.000 1.153 383 L CA 0.051 54.919 54.840 0.046 0.000 0.851 383 L CB -0.046 42.025 42.059 0.021 0.000 0.959 383 L HN -0.157 nan 8.230 nan 0.000 0.451 384 S N 0.106 115.873 115.700 0.112 0.000 2.422 384 S HA 0.196 4.647 4.470 -0.031 0.000 0.283 384 S C -1.410 173.299 174.600 0.181 0.000 1.163 384 S CA -1.453 56.841 58.200 0.156 0.000 1.054 384 S CB 0.979 64.306 63.200 0.213 0.000 0.967 384 S HN -0.055 nan 8.310 nan 0.000 0.499 385 P HA -0.071 nan 4.420 nan 0.000 0.218 385 P C 1.434 178.811 177.300 0.129 0.000 1.149 385 P CA 0.270 63.434 63.100 0.107 0.000 0.817 385 P CB 0.145 31.893 31.700 0.079 0.000 0.785 386 L N -0.999 120.331 121.223 0.177 0.000 2.012 386 L HA -0.110 4.212 4.340 -0.031 0.000 0.210 386 L C 2.120 179.146 176.870 0.260 0.000 1.073 386 L CA 1.757 56.738 54.840 0.235 0.000 0.748 386 L CB -1.552 40.678 42.059 0.284 0.000 0.891 386 L HN 0.134 nan 8.230 nan 0.000 0.431 387 W N 0.324 121.679 121.300 0.091 0.000 2.467 387 W HA -0.148 4.493 4.660 -0.031 0.000 0.275 387 W C 2.100 178.631 176.519 0.019 0.000 1.239 387 W CA 1.651 59.019 57.345 0.039 0.000 1.266 387 W CB 0.077 29.584 29.460 0.078 0.000 1.112 387 W HN 0.369 nan 8.180 nan 0.000 0.576 388 E N 1.860 122.095 120.200 0.058 0.000 2.110 388 E HA -0.290 4.042 4.350 -0.031 0.000 0.193 388 E C 1.796 178.305 176.600 -0.151 0.000 0.988 388 E CA 2.119 58.489 56.400 -0.051 0.000 0.804 388 E CB -1.251 28.468 29.700 0.031 0.000 0.745 388 E HN 0.617 nan 8.360 nan 0.000 0.458 389 M N -1.579 117.955 119.600 -0.111 0.000 2.319 389 M HA 0.159 4.620 4.480 -0.031 0.000 0.265 389 M C 1.707 177.868 176.300 -0.232 0.000 1.068 389 M CA 0.678 55.904 55.300 -0.122 0.000 1.118 389 M CB -0.238 32.341 32.600 -0.036 0.000 1.395 389 M HN 0.320 nan 8.290 nan 0.000 0.435 390 Y N 0.000 119.969 120.300 -0.552 0.000 2.660 390 Y HA 0.000 4.532 4.550 -0.030 0.000 0.201 390 Y CA 0.000 57.632 58.100 -0.780 0.000 1.940 390 Y CB 0.000 37.551 38.460 -1.515 0.000 1.050 390 Y HN 0.000 nan 8.280 nan 0.000 0.758