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_B 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 AVSSGSACXX XXLEPSYVLR ALGLNDELAH DATA SEQUENCE SSIRFSLGRF TTEEEIDYTI ELVRKSIGRL RDLSPLWEMY KQ 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 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.092 0.000 1.302 2 K N 0.453 120.824 120.400 -0.047 0.000 2.238 2 K HA 0.987 5.342 4.320 0.059 0.000 0.239 2 K C -1.730 174.831 176.600 -0.065 0.000 0.987 2 K CA -0.654 55.605 56.287 -0.047 0.000 0.857 2 K CB 1.502 33.986 32.500 -0.027 0.000 1.154 2 K HN 0.546 nan 8.250 nan 0.000 0.439 3 L N 2.126 123.319 121.223 -0.050 0.000 2.381 3 L HA 0.638 5.013 4.340 0.059 0.000 0.268 3 L C -1.846 175.020 176.870 -0.007 0.000 0.997 3 L CA -1.624 53.192 54.840 -0.040 0.000 0.818 3 L CB 1.820 43.853 42.059 -0.043 0.000 1.310 3 L HN 0.871 nan 8.230 nan 0.000 0.416 4 P HA 0.364 nan 4.420 nan 0.000 0.276 4 P C -0.708 176.616 177.300 0.040 0.000 1.244 4 P CA -0.406 62.711 63.100 0.027 0.000 0.801 4 P CB 0.818 32.547 31.700 0.047 0.000 1.006 5 I N 1.294 121.890 120.570 0.044 0.000 2.416 5 I HA 0.038 4.244 4.170 0.059 0.000 0.288 5 I C 0.194 176.392 176.117 0.136 0.000 1.051 5 I CA -0.582 60.766 61.300 0.079 0.000 1.375 5 I CB -0.010 38.030 38.000 0.067 0.000 1.407 5 I HN 0.347 nan 8.210 nan 0.000 0.516 6 Y N 7.638 127.958 120.300 0.033 0.000 2.452 6 Y HA 0.330 4.914 4.550 0.058 0.000 0.348 6 Y C 0.042 175.991 175.900 0.082 0.000 0.985 6 Y CA -0.066 58.026 58.100 -0.012 0.000 1.214 6 Y CB 0.437 38.813 38.460 -0.140 0.000 1.136 6 Y HN 0.460 nan 8.280 nan 0.000 0.523 7 L N 6.077 127.158 121.223 -0.237 0.000 3.186 7 L HA 0.251 4.626 4.340 0.059 0.000 0.292 7 L C -0.283 176.468 176.870 -0.199 0.000 1.303 7 L CA 0.087 54.924 54.840 -0.006 0.000 0.940 7 L CB 0.409 42.581 42.059 0.188 0.000 1.358 7 L HN 0.516 nan 8.230 nan 0.000 0.581 8 D N -1.397 118.567 120.400 -0.727 0.000 2.891 8 D HA 0.115 4.790 4.640 0.059 0.000 0.332 8 D C 1.002 177.138 176.300 -0.274 0.000 1.369 8 D CA -0.237 53.443 54.000 -0.534 0.000 0.827 8 D CB 0.317 40.733 40.800 -0.640 0.000 1.141 8 D HN 0.110 nan 8.370 nan 0.000 0.464 9 Y N -0.093 120.207 120.300 0.001 0.000 2.403 9 Y HA -0.097 4.488 4.550 0.058 0.000 0.291 9 Y C 2.431 178.355 175.900 0.039 0.000 1.143 9 Y CA 0.881 59.079 58.100 0.164 0.000 1.257 9 Y CB 0.030 38.587 38.460 0.161 0.000 0.984 9 Y HN 0.089 nan 8.280 nan 0.000 0.550 10 S N -0.490 115.288 115.700 0.130 0.000 2.406 10 S HA -0.128 4.377 4.470 0.059 0.000 0.228 10 S C 2.300 176.924 174.600 0.040 0.000 1.020 10 S CA 0.798 59.029 58.200 0.052 0.000 0.965 10 S CB -0.353 62.864 63.200 0.030 0.000 0.798 10 S HN 0.527 nan 8.310 nan 0.000 0.488 11 A N 0.180 123.036 122.820 0.059 0.000 1.897 11 A HA 0.214 4.569 4.320 0.059 0.000 0.215 11 A C 1.241 178.924 177.584 0.166 0.000 1.181 11 A CA 1.319 53.415 52.037 0.098 0.000 0.620 11 A CB -0.080 18.965 19.000 0.077 0.000 0.821 11 A HN 0.422 nan 8.150 nan 0.000 0.443 12 T N -2.334 112.323 114.554 0.172 0.000 2.831 12 T HA 0.465 4.850 4.350 0.059 0.000 0.333 12 T C -1.004 173.783 174.700 0.145 0.000 1.684 12 T CA 0.076 62.305 62.100 0.216 0.000 1.049 12 T CB 0.968 70.028 68.868 0.319 0.000 1.518 12 T HN 0.734 nan 8.240 nan 0.000 0.491 13 T N 1.621 116.218 114.554 0.072 0.000 2.932 13 T HA 0.869 5.254 4.350 0.059 0.000 0.289 13 T C -2.853 171.879 174.700 0.053 0.000 1.039 13 T CA -1.807 60.319 62.100 0.044 0.000 1.024 13 T CB 1.659 70.402 68.868 -0.209 0.000 1.090 13 T HN 0.480 nan 8.240 nan 0.000 0.496 14 P HA 0.279 nan 4.420 nan 0.000 0.275 14 P C -0.306 177.132 177.300 0.230 0.000 1.228 14 P CA -0.461 62.663 63.100 0.040 0.000 0.786 14 P CB 0.589 32.212 31.700 -0.129 0.000 0.927 15 V N 3.258 123.263 119.914 0.151 0.000 2.585 15 V HA -0.018 4.137 4.120 0.059 0.000 0.296 15 V C 1.160 177.386 176.094 0.219 0.000 1.035 15 V CA 0.149 62.566 62.300 0.194 0.000 1.084 15 V CB -0.120 31.781 31.823 0.129 0.000 0.953 15 V HN 0.623 nan 8.190 nan 0.000 0.483 16 D N 6.645 127.201 120.400 0.260 0.000 2.455 16 D HA 0.047 4.722 4.640 0.059 0.000 0.241 16 D C -1.484 174.905 176.300 0.147 0.000 1.138 16 D CA -1.282 52.840 54.000 0.202 0.000 0.877 16 D CB 1.912 42.799 40.800 0.146 0.000 1.187 16 D HN 0.250 nan 8.370 nan 0.000 0.451 17 P HA -0.137 nan 4.420 nan 0.000 0.216 17 P C 1.063 178.413 177.300 0.084 0.000 1.153 17 P CA 1.407 64.567 63.100 0.100 0.000 0.858 17 P CB 0.274 32.031 31.700 0.096 0.000 0.789 18 R N -0.828 119.717 120.500 0.075 0.000 2.096 18 R HA -0.065 4.310 4.340 0.059 0.000 0.235 18 R C 2.191 178.544 176.300 0.088 0.000 1.127 18 R CA 1.054 57.196 56.100 0.069 0.000 0.968 18 R CB -1.527 28.804 30.300 0.052 0.000 0.861 18 R HN 0.092 nan 8.270 nan 0.000 0.440 19 V N 0.718 120.694 119.914 0.102 0.000 2.295 19 V HA -0.221 3.934 4.120 0.059 0.000 0.246 19 V C 2.301 178.465 176.094 0.117 0.000 1.049 19 V CA 2.015 64.384 62.300 0.115 0.000 1.024 19 V CB -0.765 31.140 31.823 0.138 0.000 0.648 19 V HN 0.442 nan 8.190 nan 0.000 0.447 20 A N -0.599 122.288 122.820 0.112 0.000 1.969 20 A HA -0.242 4.113 4.320 0.059 0.000 0.218 20 A C 2.271 179.917 177.584 0.103 0.000 1.169 20 A CA 1.792 53.893 52.037 0.106 0.000 0.635 20 A CB -0.473 18.581 19.000 0.090 0.000 0.810 20 A HN 0.639 nan 8.150 nan 0.000 0.445 21 E N -0.370 119.887 120.200 0.094 0.000 2.077 21 E HA -0.253 4.132 4.350 0.059 0.000 0.193 21 E C 1.864 178.530 176.600 0.109 0.000 0.989 21 E CA 1.487 57.938 56.400 0.085 0.000 0.800 21 E CB -0.034 29.708 29.700 0.070 0.000 0.746 21 E HN 0.349 nan 8.360 nan 0.000 0.452 22 K N 0.255 120.737 120.400 0.136 0.000 2.031 22 K HA -0.019 4.336 4.320 0.059 0.000 0.205 22 K C 2.056 178.832 176.600 0.293 0.000 1.049 22 K CA 1.380 57.789 56.287 0.202 0.000 0.939 22 K CB -0.219 32.392 32.500 0.185 0.000 0.717 22 K HN 0.182 nan 8.250 nan 0.000 0.438 23 M N -0.341 119.398 119.600 0.231 0.000 2.144 23 M HA -0.170 4.345 4.480 0.059 0.000 0.260 23 M C 1.568 178.036 176.300 0.281 0.000 1.067 23 M CA 1.282 56.746 55.300 0.272 0.000 1.095 23 M CB -0.250 32.475 32.600 0.209 0.000 1.365 23 M HN 0.057 nan 8.290 nan 0.000 0.406 24 M N -0.142 119.565 119.600 0.178 0.000 2.632 24 M HA -0.121 4.394 4.480 0.059 0.000 0.256 24 M C 1.386 177.732 176.300 0.075 0.000 1.080 24 M CA 1.415 56.780 55.300 0.108 0.000 1.084 24 M CB -0.886 31.754 32.600 0.068 0.000 1.439 24 M HN 0.391 nan 8.290 nan 0.000 0.509 25 Q N -1.520 118.331 119.800 0.084 0.000 2.360 25 Q HA 0.075 4.450 4.340 0.059 0.000 0.202 25 Q C -0.160 175.633 176.000 -0.345 0.000 0.915 25 Q CA 0.309 56.027 55.803 -0.141 0.000 0.943 25 Q CB 0.399 28.990 28.738 -0.245 0.000 1.064 25 Q HN 0.371 nan 8.270 nan 0.000 0.511 26 F N -0.494 119.513 119.950 0.095 0.000 2.831 26 F HA 0.381 4.944 4.527 0.060 0.000 0.355 26 F C 0.636 176.503 175.800 0.112 0.000 1.341 26 F CA -0.078 57.993 58.000 0.119 0.000 1.201 26 F CB 0.448 39.522 39.000 0.122 0.000 1.058 26 F HN -0.024 nan 8.300 nan 0.000 0.514 27 M N -1.547 118.156 119.600 0.171 0.000 2.463 27 M HA 0.114 4.629 4.480 0.059 0.000 0.201 27 M C 1.044 177.377 176.300 0.054 0.000 1.799 27 M CA 0.352 55.688 55.300 0.060 0.000 1.094 27 M CB 0.488 33.059 32.600 -0.048 0.000 1.408 27 M HN 0.087 nan 8.290 nan 0.000 0.581 28 T N -1.012 113.550 114.554 0.013 0.000 2.810 28 T HA 0.257 4.642 4.350 0.059 0.000 0.277 28 T C 0.813 175.445 174.700 -0.113 0.000 0.973 28 T CA -0.527 61.528 62.100 -0.075 0.000 0.949 28 T CB 1.031 69.859 68.868 -0.067 0.000 1.075 28 T HN 0.172 nan 8.240 nan 0.000 0.537 29 M N 1.498 120.937 119.600 -0.267 0.000 2.108 29 M HA -0.095 4.420 4.480 0.059 0.000 0.261 29 M C 1.428 177.758 176.300 0.049 0.000 1.066 29 M CA 1.828 56.916 55.300 -0.352 0.000 1.107 29 M CB -0.900 31.535 32.600 -0.275 0.000 1.356 29 M HN 0.770 nan 8.290 nan 0.000 0.406 30 D N -1.342 119.083 120.400 0.043 0.000 2.340 30 D HA 0.123 4.798 4.640 0.059 0.000 0.220 30 D C 1.029 177.380 176.300 0.084 0.000 1.039 30 D CA 0.541 54.587 54.000 0.078 0.000 0.866 30 D CB -0.503 40.311 40.800 0.024 0.000 0.913 30 D HN 0.422 nan 8.370 nan 0.000 0.523 31 G N -0.091 108.787 108.800 0.130 0.000 2.753 31 G HA2 0.367 4.362 3.960 0.059 0.000 0.285 31 G HA3 0.367 4.362 3.960 0.059 0.000 0.285 31 G C -0.371 174.630 174.900 0.168 0.000 1.344 31 G CA -0.569 44.567 45.100 0.059 0.000 1.050 31 G HN -0.026 nan 8.290 nan 0.000 0.532 32 T N 1.539 116.085 114.554 -0.014 0.000 3.688 32 T HA 0.155 4.540 4.350 0.059 0.000 0.307 32 T C 0.620 175.466 174.700 0.242 0.000 1.382 32 T CA -0.156 61.989 62.100 0.076 0.000 1.136 32 T CB -0.655 68.230 68.868 0.029 0.000 1.207 32 T HN 0.458 nan 8.240 nan 0.000 0.854 33 F N -0.343 119.724 119.950 0.196 0.000 2.797 33 F HA 0.498 5.060 4.527 0.057 0.000 0.302 33 F C 1.108 177.016 175.800 0.179 0.000 1.130 33 F CA -1.379 56.720 58.000 0.166 0.000 1.387 33 F CB -0.413 38.644 39.000 0.095 0.000 1.107 33 F HN 0.336 nan 8.300 nan 0.000 0.577 34 G N 1.345 109.977 108.800 -0.280 0.000 2.594 34 G HA2 -0.003 3.992 3.960 0.059 0.000 0.243 34 G HA3 -0.003 3.992 3.960 0.059 0.000 0.243 34 G C -0.794 174.098 174.900 -0.013 0.000 1.229 34 G CA -0.564 44.424 45.100 -0.187 0.000 0.843 34 G HN 0.313 nan 8.290 nan 0.000 0.578 35 N N 0.916 119.614 118.700 -0.003 0.000 2.422 35 N HA 0.245 5.020 4.740 0.059 0.000 0.264 35 N C -1.695 173.771 175.510 -0.073 0.000 1.063 35 N CA -2.170 50.866 53.050 -0.023 0.000 0.959 35 N CB 1.855 40.333 38.487 -0.014 0.000 1.087 35 N HN -0.029 nan 8.380 nan 0.000 0.483 36 P HA 0.011 nan 4.420 nan 0.000 0.236 36 P C 0.116 177.295 177.300 -0.202 0.000 1.172 36 P CA 0.632 63.641 63.100 -0.151 0.000 0.759 36 P CB 0.272 31.879 31.700 -0.155 0.000 0.843 37 A N -1.579 121.136 122.820 -0.174 0.000 2.303 37 A HA 0.163 4.518 4.320 0.059 0.000 0.217 37 A C 1.064 178.563 177.584 -0.143 0.000 1.205 37 A CA 0.164 52.102 52.037 -0.166 0.000 0.875 37 A CB -0.300 18.607 19.000 -0.155 0.000 0.910 37 A HN 0.016 nan 8.150 nan 0.000 0.501 38 S N 1.227 116.829 115.700 -0.162 0.000 3.072 38 S HA 0.363 4.869 4.470 0.059 0.000 0.306 38 S C 1.409 175.877 174.600 -0.219 0.000 1.207 38 S CA 0.338 58.413 58.200 -0.210 0.000 1.008 38 S CB 0.477 63.474 63.200 -0.338 0.000 1.390 38 S HN 0.652 nan 8.310 nan 0.000 0.523 39 R N 1.393 121.838 120.500 -0.092 0.000 2.307 39 R HA 0.038 4.413 4.340 0.059 0.000 0.199 39 R C 2.029 178.519 176.300 0.316 0.000 1.000 39 R CA 1.197 57.353 56.100 0.094 0.000 1.023 39 R CB -1.121 29.219 30.300 0.067 0.000 0.908 39 R HN 0.711 nan 8.270 nan 0.000 0.473 40 S N -0.295 115.467 115.700 0.102 0.000 2.528 40 S HA 0.026 4.531 4.470 0.059 0.000 0.219 40 S C 0.714 175.429 174.600 0.191 0.000 0.985 40 S CA 0.281 58.567 58.200 0.144 0.000 0.914 40 S CB -0.419 62.869 63.200 0.147 0.000 0.776 40 S HN 0.863 nan 8.310 nan 0.000 0.526 41 H N -1.304 117.905 119.070 0.232 0.000 2.966 41 H HA 0.508 5.099 4.556 0.059 0.000 0.330 41 H C 0.395 175.873 175.328 0.250 0.000 1.292 41 H CA -1.035 55.132 56.048 0.198 0.000 1.127 41 H CB 0.955 30.849 29.762 0.222 0.000 1.863 41 H HN -0.110 nan 8.280 nan 0.000 0.543 42 R N -0.415 120.271 120.500 0.309 0.000 2.115 42 R HA -0.015 4.360 4.340 0.059 0.000 0.230 42 R C 1.431 177.812 176.300 0.135 0.000 1.111 42 R CA 1.217 57.393 56.100 0.127 0.000 0.976 42 R CB -0.159 30.098 30.300 -0.072 0.000 0.870 42 R HN 0.387 nan 8.270 nan 0.000 0.445 43 F N -0.685 119.418 119.950 0.256 0.000 2.154 43 F HA -0.152 4.410 4.527 0.058 0.000 0.301 43 F C 2.416 178.228 175.800 0.020 0.000 1.087 43 F CA 1.575 59.628 58.000 0.089 0.000 1.274 43 F CB -0.603 38.425 39.000 0.047 0.000 1.009 43 F HN 0.167 nan 8.300 nan 0.000 0.485 44 G N -1.846 107.057 108.800 0.170 0.000 2.408 44 G HA2 -0.200 3.795 3.960 0.059 0.000 0.215 44 G HA3 -0.200 3.795 3.960 0.059 0.000 0.215 44 G C 1.228 176.130 174.900 0.002 0.000 1.156 44 G CA 0.165 45.259 45.100 -0.009 0.000 0.793 44 G HN 0.342 nan 8.290 nan 0.000 0.535 45 W N 0.531 121.799 121.300 -0.053 0.000 2.436 45 W HA 0.173 4.870 4.660 0.063 0.000 0.284 45 W C 2.807 179.314 176.519 -0.019 0.000 1.225 45 W CA 0.904 58.227 57.345 -0.037 0.000 1.271 45 W CB 0.161 29.600 29.460 -0.035 0.000 1.114 45 W HN 0.210 nan 8.180 nan 0.000 0.559 46 Q N -0.848 119.066 119.800 0.191 0.000 2.354 46 Q HA 0.067 4.442 4.340 0.059 0.000 0.203 46 Q C 2.266 178.339 176.000 0.122 0.000 0.933 46 Q CA 1.001 56.883 55.803 0.130 0.000 0.901 46 Q CB -0.118 28.664 28.738 0.074 0.000 1.007 46 Q HN 0.179 nan 8.270 nan 0.000 0.495 47 A N 0.653 123.532 122.820 0.098 0.000 1.968 47 A HA -0.200 4.155 4.320 0.059 0.000 0.217 47 A C 1.800 179.380 177.584 -0.007 0.000 1.169 47 A CA 1.358 53.448 52.037 0.087 0.000 0.638 47 A CB -0.312 18.725 19.000 0.061 0.000 0.812 47 A HN 0.408 nan 8.150 nan 0.000 0.446 48 E N -0.358 119.817 120.200 -0.042 0.000 2.150 48 E HA -0.225 4.160 4.350 0.059 0.000 0.193 48 E C 1.911 178.481 176.600 -0.049 0.000 0.985 48 E CA 1.241 57.581 56.400 -0.099 0.000 0.814 48 E CB -0.042 29.532 29.700 -0.211 0.000 0.752 48 E HN 0.613 nan 8.360 nan 0.000 0.466 49 E N 0.628 120.835 120.200 0.013 0.000 2.072 49 E HA -0.143 4.242 4.350 0.059 0.000 0.191 49 E C 1.736 178.350 176.600 0.024 0.000 0.985 49 E CA 1.531 57.956 56.400 0.042 0.000 0.801 49 E CB -0.318 29.435 29.700 0.089 0.000 0.750 49 E HN 0.301 nan 8.360 nan 0.000 0.452 50 A N 0.214 123.046 122.820 0.019 0.000 1.902 50 A HA -0.132 4.224 4.320 0.059 0.000 0.217 50 A C 2.514 180.013 177.584 -0.141 0.000 1.181 50 A CA 1.638 53.639 52.037 -0.060 0.000 0.623 50 A CB -0.853 18.051 19.000 -0.160 0.000 0.818 50 A HN 0.205 nan 8.150 nan 0.000 0.443 51 V N 0.422 120.248 119.914 -0.146 0.000 2.392 51 V HA -0.293 3.862 4.120 0.059 0.000 0.249 51 V C 2.292 178.376 176.094 -0.016 0.000 1.059 51 V CA 2.577 64.789 62.300 -0.146 0.000 1.051 51 V CB -0.830 30.900 31.823 -0.155 0.000 0.658 51 V HN 0.707 nan 8.190 nan 0.000 0.455 52 D N -0.275 120.124 120.400 -0.002 0.000 2.117 52 D HA -0.119 4.556 4.640 0.059 0.000 0.198 52 D C 2.021 178.342 176.300 0.035 0.000 0.982 52 D CA 1.177 55.196 54.000 0.031 0.000 0.828 52 D CB -0.113 40.699 40.800 0.019 0.000 0.967 52 D HN 0.409 nan 8.370 nan 0.000 0.464 53 I N 0.554 121.136 120.570 0.019 0.000 2.118 53 I HA -0.309 3.896 4.170 0.059 0.000 0.241 53 I C 2.430 178.560 176.117 0.023 0.000 1.070 53 I CA 1.305 62.618 61.300 0.022 0.000 1.327 53 I CB -0.391 37.622 38.000 0.021 0.000 1.034 53 I HN 0.058 nan 8.210 nan 0.000 0.405 54 A N 0.330 123.154 122.820 0.006 0.000 1.972 54 A HA -0.221 4.134 4.320 0.059 0.000 0.219 54 A C 2.436 180.079 177.584 0.099 0.000 1.169 54 A CA 1.477 53.526 52.037 0.021 0.000 0.635 54 A CB -0.614 18.355 19.000 -0.051 0.000 0.810 54 A HN 0.353 nan 8.150 nan 0.000 0.446 55 R N -0.221 120.374 120.500 0.160 0.000 2.115 55 R HA -0.075 4.300 4.340 0.059 0.000 0.230 55 R C 1.665 177.979 176.300 0.023 0.000 1.111 55 R CA 1.390 57.573 56.100 0.137 0.000 0.976 55 R CB -0.234 30.159 30.300 0.155 0.000 0.870 55 R HN 0.586 nan 8.270 nan 0.000 0.445 56 N N 0.312 119.031 118.700 0.031 0.000 2.300 56 N HA -0.118 4.657 4.740 0.059 0.000 0.179 56 N C 1.602 177.122 175.510 0.017 0.000 1.016 56 N CA 0.890 53.951 53.050 0.018 0.000 0.876 56 N CB 0.062 38.563 38.487 0.023 0.000 0.979 56 N HN 0.384 nan 8.380 nan 0.000 0.432 57 Q N 0.779 120.594 119.800 0.025 0.000 2.084 57 Q HA -0.036 4.339 4.340 0.059 0.000 0.202 57 Q C 2.096 178.124 176.000 0.045 0.000 0.978 57 Q CA 0.998 56.825 55.803 0.039 0.000 0.844 57 Q CB 0.007 28.776 28.738 0.052 0.000 0.898 57 Q HN 0.396 nan 8.270 nan 0.000 0.426 58 I N 0.293 120.851 120.570 -0.021 0.000 2.252 58 I HA -0.245 3.960 4.170 0.059 0.000 0.245 58 I C 2.373 178.456 176.117 -0.057 0.000 1.102 58 I CA 0.895 62.126 61.300 -0.115 0.000 1.385 58 I CB -0.371 37.435 38.000 -0.323 0.000 1.064 58 I HN 0.163 nan 8.210 nan 0.000 0.414 59 A N 0.493 123.290 122.820 -0.039 0.000 1.898 59 A HA -0.210 4.145 4.320 0.059 0.000 0.216 59 A C 1.920 179.493 177.584 -0.019 0.000 1.181 59 A CA 1.827 53.854 52.037 -0.016 0.000 0.620 59 A CB -0.535 18.470 19.000 0.008 0.000 0.819 59 A HN 0.318 nan 8.150 nan 0.000 0.442 60 D N -0.107 120.290 120.400 -0.005 0.000 2.178 60 D HA -0.134 4.541 4.640 0.059 0.000 0.201 60 D C 1.837 178.125 176.300 -0.021 0.000 0.980 60 D CA 0.641 54.637 54.000 -0.007 0.000 0.842 60 D CB -0.306 40.497 40.800 0.006 0.000 0.948 60 D HN 0.381 nan 8.370 nan 0.000 0.472 61 L N 0.889 122.102 121.223 -0.016 0.000 2.046 61 L HA -0.113 4.262 4.340 0.059 0.000 0.208 61 L C 1.885 178.698 176.870 -0.095 0.000 1.077 61 L CA 1.382 56.194 54.840 -0.047 0.000 0.747 61 L CB -0.028 42.018 42.059 -0.021 0.000 0.896 61 L HN 0.016 nan 8.230 nan 0.000 0.432 62 V N -3.243 116.597 119.914 -0.123 0.000 3.542 62 V HA 0.422 4.577 4.120 0.059 0.000 0.296 62 V C 1.111 177.126 176.094 -0.133 0.000 1.364 62 V CA 0.258 62.464 62.300 -0.157 0.000 1.118 62 V CB -0.629 31.052 31.823 -0.237 0.000 0.972 62 V HN 0.540 nan 8.190 nan 0.000 0.430 63 G N 0.138 108.887 108.800 -0.086 0.000 2.295 63 G HA2 0.037 4.032 3.960 0.059 0.000 0.287 63 G HA3 0.037 4.032 3.960 0.059 0.000 0.287 63 G C 0.187 175.052 174.900 -0.058 0.000 1.055 63 G CA 0.545 45.607 45.100 -0.063 0.000 0.922 63 G HN 1.623 nan 8.290 nan 0.000 0.503 64 A N -0.888 121.911 122.820 -0.036 0.000 2.344 64 A HA 0.798 5.153 4.320 0.059 0.000 0.307 64 A C -0.110 177.516 177.584 0.071 0.000 1.151 64 A CA -0.112 51.951 52.037 0.043 0.000 0.842 64 A CB 1.270 20.329 19.000 0.097 0.000 1.350 64 A HN 0.368 nan 8.150 nan 0.000 0.459 65 D N -0.083 120.384 120.400 0.111 0.000 2.177 65 D HA 0.309 4.984 4.640 0.059 0.000 0.247 65 D C -1.621 174.711 176.300 0.054 0.000 1.063 65 D CA -1.703 52.335 54.000 0.064 0.000 0.867 65 D CB 1.599 42.431 40.800 0.052 0.000 1.168 65 D HN 0.110 nan 8.370 nan 0.000 0.445 66 P HA -0.160 nan 4.420 nan 0.000 0.217 66 P C 0.874 178.161 177.300 -0.022 0.000 1.148 66 P CA 1.053 64.153 63.100 -0.001 0.000 0.834 66 P CB 0.300 32.002 31.700 0.003 0.000 0.783 67 R N 0.049 120.540 120.500 -0.014 0.000 2.237 67 R HA -0.050 4.325 4.340 0.059 0.000 0.219 67 R C 1.953 178.214 176.300 -0.065 0.000 1.080 67 R CA 0.844 56.922 56.100 -0.036 0.000 0.995 67 R CB -0.560 29.723 30.300 -0.027 0.000 0.875 67 R HN 0.404 nan 8.270 nan 0.000 0.462 68 E N 0.045 120.218 120.200 -0.046 0.000 2.479 68 E HA 0.052 4.438 4.350 0.059 0.000 0.193 68 E C -0.284 176.261 176.600 -0.092 0.000 1.049 68 E CA 0.025 56.360 56.400 -0.109 0.000 0.870 68 E CB 0.457 30.128 29.700 -0.048 0.000 0.944 68 E HN 0.121 nan 8.360 nan 0.000 0.492 69 I N 2.210 122.728 120.570 -0.087 0.000 2.312 69 I HA 0.174 4.379 4.170 0.059 0.000 0.290 69 I C -0.159 175.779 176.117 -0.299 0.000 1.008 69 I CA -0.677 60.524 61.300 -0.166 0.000 1.226 69 I CB 1.203 39.059 38.000 -0.241 0.000 1.371 69 I HN -0.256 nan 8.210 nan 0.000 0.468 70 V N 7.405 127.152 119.914 -0.278 0.000 2.357 70 V HA 0.365 4.520 4.120 0.059 0.000 0.284 70 V C -0.030 175.922 176.094 -0.237 0.000 1.018 70 V CA -0.675 61.487 62.300 -0.230 0.000 0.841 70 V CB 1.222 32.955 31.823 -0.150 0.000 0.991 70 V HN 0.353 nan 8.190 nan 0.000 0.437 71 F N 3.841 123.765 119.950 -0.042 0.000 2.495 71 F HA 0.455 5.013 4.527 0.053 0.000 0.365 71 F C 1.176 176.947 175.800 -0.048 0.000 1.090 71 F CA 0.256 58.228 58.000 -0.046 0.000 1.235 71 F CB 1.313 40.278 39.000 -0.058 0.000 1.119 71 F HN 0.640 nan 8.300 nan 0.000 0.562 72 T N -2.115 112.535 114.554 0.161 0.000 2.724 72 T HA 0.298 4.683 4.350 0.059 0.000 0.274 72 T C 0.716 175.457 174.700 0.068 0.000 0.984 72 T CA -0.131 62.012 62.100 0.072 0.000 1.024 72 T CB 1.274 70.153 68.868 0.018 0.000 1.320 72 T HN 0.432 nan 8.240 nan 0.000 0.555 73 S N -1.300 114.421 115.700 0.036 0.000 2.575 73 S HA 0.568 5.073 4.470 0.059 0.000 0.215 73 S C 1.019 175.641 174.600 0.036 0.000 0.966 73 S CA 0.193 58.408 58.200 0.025 0.000 0.911 73 S CB -0.734 62.474 63.200 0.014 0.000 0.780 73 S HN 1.707 nan 8.310 nan 0.000 0.514 74 G N -0.427 108.403 108.800 0.051 0.000 2.341 74 G HA2 0.464 4.460 3.960 0.059 0.000 0.293 74 G HA3 0.464 4.460 3.960 0.059 0.000 0.293 74 G C 0.354 175.286 174.900 0.053 0.000 1.298 74 G CA -0.252 44.891 45.100 0.072 0.000 0.868 74 G HN 0.570 nan 8.290 nan 0.000 0.540 75 A N -0.891 121.966 122.820 0.061 0.000 1.969 75 A HA 0.173 4.529 4.320 0.059 0.000 0.218 75 A C 2.452 180.038 177.584 0.003 0.000 1.169 75 A CA 2.933 54.980 52.037 0.016 0.000 0.635 75 A CB -0.958 18.038 19.000 -0.006 0.000 0.810 75 A HN 1.081 nan 8.150 nan 0.000 0.445 76 T N -0.334 114.233 114.554 0.021 0.000 2.652 76 T HA -0.192 4.193 4.350 0.059 0.000 0.267 76 T C 1.878 176.590 174.700 0.021 0.000 1.039 76 T CA 1.683 63.809 62.100 0.043 0.000 1.153 76 T CB -0.249 68.662 68.868 0.070 0.000 0.863 76 T HN 0.742 nan 8.240 nan 0.000 0.428 77 E N 0.664 120.871 120.200 0.011 0.000 2.077 77 E HA -0.139 4.246 4.350 0.059 0.000 0.193 77 E C 2.356 178.934 176.600 -0.036 0.000 0.989 77 E CA 1.331 57.726 56.400 -0.009 0.000 0.800 77 E CB -0.116 29.582 29.700 -0.004 0.000 0.746 77 E HN 0.334 nan 8.360 nan 0.000 0.452 78 S N 0.944 116.622 115.700 -0.038 0.000 2.370 78 S HA -0.182 4.323 4.470 0.059 0.000 0.226 78 S C 1.479 176.028 174.600 -0.085 0.000 1.033 78 S CA 1.449 59.606 58.200 -0.071 0.000 1.011 78 S CB -0.370 62.776 63.200 -0.089 0.000 0.852 78 S HN 0.365 nan 8.310 nan 0.000 0.457 79 D N 1.200 121.574 120.400 -0.044 0.000 2.117 79 D HA -0.040 4.635 4.640 0.059 0.000 0.197 79 D C 1.785 177.997 176.300 -0.146 0.000 0.987 79 D CA 0.945 54.901 54.000 -0.073 0.000 0.829 79 D CB -0.670 40.158 40.800 0.047 0.000 0.961 79 D HN 0.289 nan 8.370 nan 0.000 0.460 80 N N 0.417 119.068 118.700 -0.081 0.000 2.084 80 N HA -0.087 4.689 4.740 0.059 0.000 0.190 80 N C 1.889 177.328 175.510 -0.118 0.000 1.030 80 N CA 0.402 53.401 53.050 -0.084 0.000 0.849 80 N CB -0.287 38.173 38.487 -0.044 0.000 1.012 80 N HN 0.122 nan 8.380 nan 0.000 0.423 81 L N 0.260 121.413 121.223 -0.117 0.000 1.976 81 L HA -0.197 4.178 4.340 0.059 0.000 0.209 81 L C 2.178 178.950 176.870 -0.163 0.000 1.071 81 L CA 1.474 56.241 54.840 -0.123 0.000 0.746 81 L CB -0.533 41.459 42.059 -0.113 0.000 0.890 81 L HN 0.223 nan 8.230 nan 0.000 0.432 82 A N 0.218 122.900 122.820 -0.230 0.000 1.859 82 A HA -0.259 4.096 4.320 0.059 0.000 0.217 82 A C 2.075 179.485 177.584 -0.290 0.000 1.198 82 A CA 2.157 54.016 52.037 -0.298 0.000 0.629 82 A CB -0.868 17.811 19.000 -0.535 0.000 0.830 82 A HN 0.480 nan 8.150 nan 0.000 0.446 83 I N -0.772 119.586 120.570 -0.354 0.000 2.202 83 I HA -0.244 3.961 4.170 0.059 0.000 0.242 83 I C 2.476 178.468 176.117 -0.207 0.000 1.091 83 I CA 1.694 62.832 61.300 -0.269 0.000 1.368 83 I CB -0.336 37.515 38.000 -0.250 0.000 1.058 83 I HN 0.290 nan 8.210 nan 0.000 0.410 84 K N 0.830 121.121 120.400 -0.182 0.000 2.103 84 K HA -0.037 4.318 4.320 0.059 0.000 0.204 84 K C 2.194 178.736 176.600 -0.097 0.000 1.052 84 K CA 1.286 57.476 56.287 -0.161 0.000 0.945 84 K CB -0.402 32.031 32.500 -0.111 0.000 0.722 84 K HN 0.407 nan 8.250 nan 0.000 0.443 85 G N 1.318 110.068 108.800 -0.083 0.000 2.402 85 G HA2 -0.239 3.756 3.960 0.059 0.000 0.216 85 G HA3 -0.239 3.756 3.960 0.059 0.000 0.216 85 G C 1.615 176.526 174.900 0.018 0.000 1.162 85 G CA 0.921 45.997 45.100 -0.040 0.000 0.777 85 G HN 0.341 nan 8.290 nan 0.000 0.539 86 A N 0.962 123.793 122.820 0.019 0.000 1.930 86 A HA 0.462 4.817 4.320 0.059 0.000 0.215 86 A C 2.778 180.501 177.584 0.232 0.000 1.176 86 A CA 1.796 53.939 52.037 0.177 0.000 0.632 86 A CB -0.667 18.412 19.000 0.132 0.000 0.819 86 A HN 0.685 nan 8.150 nan 0.000 0.445 87 A N 0.476 123.317 122.820 0.036 0.000 1.908 87 A HA -0.204 4.152 4.320 0.059 0.000 0.218 87 A C 1.962 179.666 177.584 0.200 0.000 1.181 87 A CA 1.745 53.768 52.037 -0.024 0.000 0.627 87 A CB -0.594 18.061 19.000 -0.576 0.000 0.818 87 A HN 0.558 nan 8.150 nan 0.000 0.445 88 N N -1.534 117.250 118.700 0.140 0.000 2.216 88 N HA -0.070 4.705 4.740 0.059 0.000 0.183 88 N C 1.507 177.103 175.510 0.143 0.000 1.017 88 N CA 1.242 54.414 53.050 0.203 0.000 0.861 88 N CB -0.351 38.213 38.487 0.128 0.000 0.986 88 N HN 0.555 nan 8.380 nan 0.000 0.428 89 F N 0.433 120.354 119.950 -0.048 0.000 2.206 89 F HA -0.084 4.474 4.527 0.052 0.000 0.298 89 F C 0.885 176.497 175.800 -0.313 0.000 1.090 89 F CA 1.109 58.960 58.000 -0.249 0.000 1.323 89 F CB 0.036 38.761 39.000 -0.458 0.000 1.028 89 F HN -0.022 nan 8.300 nan 0.000 0.492 90 Y N 0.571 121.021 120.300 0.250 0.000 2.658 90 Y HA 0.109 4.695 4.550 0.059 0.000 0.276 90 Y C 1.823 177.795 175.900 0.121 0.000 1.167 90 Y CA -0.269 57.935 58.100 0.174 0.000 1.230 90 Y CB -0.647 37.936 38.460 0.205 0.000 1.144 90 Y HN 0.228 nan 8.280 nan 0.000 0.529 91 Q N 0.039 119.960 119.800 0.201 0.000 2.369 91 Q HA -0.118 4.257 4.340 0.059 0.000 0.206 91 Q C 1.281 177.316 176.000 0.058 0.000 0.963 91 Q CA 1.102 57.001 55.803 0.160 0.000 0.894 91 Q CB -0.162 28.652 28.738 0.126 0.000 0.965 91 Q HN 0.362 nan 8.270 nan 0.000 0.475 92 K N 0.916 121.336 120.400 0.034 0.000 2.365 92 K HA -0.022 4.333 4.320 0.059 0.000 0.199 92 K C 1.445 178.069 176.600 0.040 0.000 1.045 92 K CA 0.920 57.212 56.287 0.008 0.000 0.962 92 K CB 0.208 32.693 32.500 -0.026 0.000 0.759 92 K HN 0.213 nan 8.250 nan 0.000 0.469 93 K N -0.289 120.166 120.400 0.091 0.000 2.361 93 K HA 0.106 4.461 4.320 0.059 0.000 0.194 93 K C 0.483 177.133 176.600 0.083 0.000 1.032 93 K CA 0.122 56.465 56.287 0.093 0.000 1.048 93 K CB 1.158 33.739 32.500 0.135 0.000 0.842 93 K HN 0.163 nan 8.250 nan 0.000 0.526 94 G N 0.426 109.281 108.800 0.092 0.000 2.339 94 G HA2 0.077 4.072 3.960 0.059 0.000 0.302 94 G HA3 0.077 4.072 3.960 0.059 0.000 0.302 94 G C -1.162 173.809 174.900 0.118 0.000 1.425 94 G CA -0.731 44.423 45.100 0.090 0.000 0.899 94 G HN -0.108 nan 8.290 nan 0.000 0.619 95 K N 0.005 120.472 120.400 0.113 0.000 2.619 95 K HA 0.113 4.468 4.320 0.059 0.000 0.201 95 K C -0.156 176.609 176.600 0.275 0.000 1.090 95 K CA -0.396 55.971 56.287 0.134 0.000 1.063 95 K CB 0.770 33.167 32.500 -0.172 0.000 0.810 95 K HN 0.657 nan 8.250 nan 0.000 0.506 96 H N 0.958 120.107 119.070 0.131 0.000 2.488 96 H HA 0.430 5.022 4.556 0.060 0.000 0.322 96 H C -0.964 174.410 175.328 0.076 0.000 1.078 96 H CA -0.325 55.777 56.048 0.090 0.000 1.260 96 H CB 0.784 30.571 29.762 0.042 0.000 1.425 96 H HN -0.020 nan 8.280 nan 0.000 0.471 97 I N 6.296 126.568 120.570 -0.497 0.000 2.646 97 I HA 0.315 4.520 4.170 0.059 0.000 0.299 97 I C -0.367 175.403 176.117 -0.577 0.000 1.036 97 I CA -0.914 60.136 61.300 -0.417 0.000 1.074 97 I CB 2.463 40.331 38.000 -0.220 0.000 1.258 97 I HN 0.446 nan 8.210 nan 0.000 0.430 98 I N 3.551 123.904 120.570 -0.362 0.000 2.509 98 I HA 0.572 4.777 4.170 0.059 0.000 0.293 98 I C -0.129 175.902 176.117 -0.143 0.000 1.020 98 I CA -0.273 60.876 61.300 -0.252 0.000 1.088 98 I CB 2.216 40.137 38.000 -0.132 0.000 1.267 98 I HN 0.565 nan 8.210 nan 0.000 0.430 99 T N 2.527 116.995 114.554 -0.143 0.000 2.645 99 T HA 0.423 4.808 4.350 0.059 0.000 0.300 99 T C -1.370 173.359 174.700 0.047 0.000 1.210 99 T CA -0.389 61.694 62.100 -0.029 0.000 1.034 99 T CB 2.021 70.873 68.868 -0.027 0.000 1.537 99 T HN 0.564 nan 8.240 nan 0.000 0.492 100 S N -0.245 115.528 115.700 0.123 0.000 2.537 100 S HA 0.460 4.965 4.470 0.059 0.000 0.301 100 S C 0.680 175.411 174.600 0.218 0.000 1.092 100 S CA -0.551 57.739 58.200 0.151 0.000 1.048 100 S CB 1.274 64.546 63.200 0.121 0.000 1.053 100 S HN 0.673 nan 8.310 nan 0.000 0.501 101 K N 1.258 121.779 120.400 0.202 0.000 2.442 101 K HA -0.029 4.327 4.320 0.059 0.000 0.198 101 K C 1.314 178.044 176.600 0.217 0.000 1.042 101 K CA 1.465 57.866 56.287 0.189 0.000 0.958 101 K CB -0.154 32.425 32.500 0.131 0.000 0.766 101 K HN 0.793 nan 8.250 nan 0.000 0.474 102 T N -1.632 113.029 114.554 0.177 0.000 3.105 102 T HA 0.137 4.522 4.350 0.059 0.000 0.253 102 T C 0.286 175.095 174.700 0.181 0.000 1.047 102 T CA -0.457 61.730 62.100 0.144 0.000 0.944 102 T CB 0.191 69.086 68.868 0.044 0.000 1.016 102 T HN -0.118 nan 8.240 nan 0.000 0.544 103 E N 2.146 122.481 120.200 0.225 0.000 2.408 103 E HA 0.116 4.501 4.350 0.059 0.000 0.259 103 E C -0.068 176.705 176.600 0.289 0.000 1.110 103 E CA -0.112 56.422 56.400 0.222 0.000 0.929 103 E CB 0.505 30.326 29.700 0.202 0.000 0.971 103 E HN 0.598 nan 8.360 nan 0.000 0.438 104 H N 1.786 120.959 119.070 0.172 0.000 2.852 104 H HA -0.035 4.554 4.556 0.055 0.000 0.362 104 H C 1.147 176.563 175.328 0.147 0.000 1.122 104 H CA 0.236 56.393 56.048 0.181 0.000 1.419 104 H CB 0.750 30.583 29.762 0.119 0.000 1.401 104 H HN 0.186 nan 8.280 nan 0.000 0.609 105 K N 3.400 123.534 120.400 -0.443 0.000 2.127 105 K HA -0.199 4.156 4.320 0.059 0.000 0.208 105 K C 2.105 178.695 176.600 -0.016 0.000 1.047 105 K CA 1.417 57.543 56.287 -0.269 0.000 0.927 105 K CB -0.804 31.488 32.500 -0.347 0.000 0.716 105 K HN 0.731 nan 8.250 nan 0.000 0.450 106 A N 0.726 123.701 122.820 0.258 0.000 1.940 106 A HA -0.146 4.209 4.320 0.059 0.000 0.219 106 A C 2.522 180.190 177.584 0.140 0.000 1.176 106 A CA 1.858 54.040 52.037 0.242 0.000 0.631 106 A CB -0.507 18.682 19.000 0.315 0.000 0.814 106 A HN 0.092 nan 8.150 nan 0.000 0.446 107 V N -0.213 119.803 119.914 0.170 0.000 2.302 107 V HA -0.163 3.993 4.120 0.059 0.000 0.243 107 V C 2.543 178.697 176.094 0.101 0.000 1.036 107 V CA 1.607 63.981 62.300 0.124 0.000 1.020 107 V CB -0.687 31.238 31.823 0.170 0.000 0.657 107 V HN 0.555 nan 8.190 nan 0.000 0.453 108 L N -0.092 121.191 121.223 0.099 0.000 1.989 108 L HA -0.205 4.170 4.340 0.059 0.000 0.211 108 L C 2.414 179.314 176.870 0.051 0.000 1.071 108 L CA 1.822 56.720 54.840 0.096 0.000 0.749 108 L CB -0.837 41.201 42.059 -0.035 0.000 0.890 108 L HN 0.334 nan 8.230 nan 0.000 0.431 109 D N -0.708 119.685 120.400 -0.012 0.000 2.178 109 D HA -0.143 4.532 4.640 0.059 0.000 0.201 109 D C 2.155 178.460 176.300 0.007 0.000 0.980 109 D CA 1.400 55.389 54.000 -0.020 0.000 0.842 109 D CB -0.149 40.627 40.800 -0.039 0.000 0.948 109 D HN 0.261 nan 8.370 nan 0.000 0.472 110 T N -0.096 114.466 114.554 0.012 0.000 2.777 110 T HA -0.130 4.256 4.350 0.059 0.000 0.266 110 T C 2.197 176.887 174.700 -0.017 0.000 1.040 110 T CA 0.794 62.887 62.100 -0.011 0.000 1.141 110 T CB -0.346 68.504 68.868 -0.031 0.000 0.868 110 T HN 0.246 nan 8.240 nan 0.000 0.444 111 C N 1.856 121.169 119.300 0.021 0.000 2.425 111 C HA -0.023 4.472 4.460 0.059 0.000 0.277 111 C C 2.791 177.836 174.990 0.093 0.000 1.280 111 C CA 0.331 59.368 59.018 0.032 0.000 1.744 111 C CB -0.920 26.870 27.740 0.083 0.000 1.989 111 C HN 0.560 nan 8.230 nan 0.000 0.491 112 R N 0.689 121.261 120.500 0.120 0.000 2.115 112 R HA -0.131 4.244 4.340 0.059 0.000 0.230 112 R C 2.010 178.350 176.300 0.067 0.000 1.111 112 R CA 1.224 57.387 56.100 0.105 0.000 0.976 112 R CB -0.655 29.672 30.300 0.046 0.000 0.870 112 R HN 0.475 nan 8.270 nan 0.000 0.445 113 Q N 1.690 121.513 119.800 0.039 0.000 2.119 113 Q HA -0.026 4.349 4.340 0.059 0.000 0.201 113 Q C 2.038 178.069 176.000 0.051 0.000 0.972 113 Q CA 1.367 57.189 55.803 0.032 0.000 0.847 113 Q CB -0.239 28.505 28.738 0.010 0.000 0.903 113 Q HN 0.382 nan 8.270 nan 0.000 0.433 114 L N -0.071 121.166 121.223 0.024 0.000 2.217 114 L HA -0.085 4.290 4.340 0.059 0.000 0.211 114 L C 2.253 179.263 176.870 0.233 0.000 1.107 114 L CA 1.040 55.907 54.840 0.045 0.000 0.783 114 L CB -0.319 41.579 42.059 -0.269 0.000 0.919 114 L HN 0.291 nan 8.230 nan 0.000 0.442 115 E N 0.615 120.911 120.200 0.159 0.000 2.077 115 E HA -0.219 4.167 4.350 0.059 0.000 0.193 115 E C 1.966 178.649 176.600 0.138 0.000 0.989 115 E CA 1.110 57.611 56.400 0.168 0.000 0.800 115 E CB 0.034 29.821 29.700 0.146 0.000 0.746 115 E HN 0.530 nan 8.360 nan 0.000 0.452 116 R N 0.489 121.055 120.500 0.110 0.000 2.323 116 R HA 0.040 4.415 4.340 0.059 0.000 0.198 116 R C 0.961 177.316 176.300 0.092 0.000 0.988 116 R CA 0.601 56.750 56.100 0.082 0.000 1.041 116 R CB 0.029 30.363 30.300 0.058 0.000 0.926 116 R HN 0.117 nan 8.270 nan 0.000 0.476 117 E N 0.147 120.437 120.200 0.150 0.000 2.498 117 E HA 0.143 4.528 4.350 0.059 0.000 0.203 117 E C 0.555 177.221 176.600 0.111 0.000 1.013 117 E CA 0.269 56.769 56.400 0.167 0.000 0.927 117 E CB 1.156 31.016 29.700 0.266 0.000 1.012 117 E HN 0.611 nan 8.360 nan 0.000 0.482 118 G N 0.916 109.767 108.800 0.084 0.000 2.211 118 G HA2 -0.216 3.779 3.960 0.059 0.000 0.201 118 G HA3 -0.216 3.779 3.960 0.059 0.000 0.201 118 G C -0.013 174.820 174.900 -0.112 0.000 0.997 118 G CA -0.626 44.440 45.100 -0.056 0.000 0.652 118 G HN 0.138 nan 8.290 nan 0.000 0.500 119 F N 1.948 121.913 119.950 0.026 0.000 2.418 119 F HA 0.525 5.087 4.527 0.059 0.000 0.341 119 F C 0.915 176.736 175.800 0.035 0.000 1.120 119 F CA 0.127 58.143 58.000 0.028 0.000 1.232 119 F CB 0.905 39.913 39.000 0.014 0.000 1.175 119 F HN 0.257 nan 8.300 nan 0.000 0.569 120 E N 1.721 122.055 120.200 0.224 0.000 2.166 120 E HA 0.621 5.006 4.350 0.059 0.000 0.275 120 E C -1.889 174.786 176.600 0.125 0.000 0.941 120 E CA -0.706 55.799 56.400 0.175 0.000 0.784 120 E CB 1.714 31.520 29.700 0.177 0.000 1.115 120 E HN 0.396 nan 8.360 nan 0.000 0.399 121 V N 3.407 123.342 119.914 0.036 0.000 2.540 121 V HA 0.344 4.499 4.120 0.059 0.000 0.302 121 V C -0.320 175.639 176.094 -0.226 0.000 1.035 121 V CA -0.816 61.364 62.300 -0.200 0.000 0.873 121 V CB 2.083 33.695 31.823 -0.352 0.000 0.992 121 V HN 0.829 nan 8.190 nan 0.000 0.428 122 T N 4.433 118.822 114.554 -0.274 0.000 2.743 122 T HA 0.521 4.906 4.350 0.059 0.000 0.292 122 T C -0.836 173.707 174.700 -0.261 0.000 0.972 122 T CA -0.061 61.969 62.100 -0.116 0.000 0.967 122 T CB 0.171 69.088 68.868 0.082 0.000 0.926 122 T HN 0.432 nan 8.240 nan 0.000 0.459 123 Y N 3.174 123.500 120.300 0.043 0.000 2.454 123 Y HA 0.399 4.983 4.550 0.056 0.000 0.345 123 Y C 0.448 176.373 175.900 0.041 0.000 0.970 123 Y CA -1.007 57.115 58.100 0.037 0.000 1.204 123 Y CB 0.249 38.728 38.460 0.031 0.000 1.122 123 Y HN 0.435 nan 8.280 nan 0.000 0.514 124 L N 3.827 125.136 121.223 0.143 0.000 2.367 124 L HA 0.458 4.833 4.340 0.059 0.000 0.275 124 L C 0.632 177.565 176.870 0.105 0.000 1.129 124 L CA -0.625 54.276 54.840 0.103 0.000 0.839 124 L CB 0.723 42.822 42.059 0.067 0.000 1.133 124 L HN 0.688 nan 8.230 nan 0.000 0.453 125 A N 6.336 129.206 122.820 0.082 0.000 2.388 125 A HA 0.573 4.928 4.320 0.059 0.000 0.257 125 A C -2.163 175.450 177.584 0.049 0.000 1.095 125 A CA -1.035 51.040 52.037 0.064 0.000 0.791 125 A CB -0.183 18.846 19.000 0.048 0.000 1.029 125 A HN 0.491 nan 8.150 nan 0.000 0.489 126 P HA 0.253 nan 4.420 nan 0.000 0.281 126 P C -0.732 176.578 177.300 0.016 0.000 1.264 126 P CA -0.493 62.624 63.100 0.029 0.000 0.824 126 P CB 0.665 32.379 31.700 0.023 0.000 1.092 127 Q N 0.145 119.953 119.800 0.013 0.000 2.443 127 Q HA 0.090 4.465 4.340 0.059 0.000 0.232 127 Q C 1.307 177.302 176.000 -0.008 0.000 1.026 127 Q CA -0.131 55.674 55.803 0.004 0.000 0.924 127 Q CB 0.465 29.208 28.738 0.009 0.000 1.256 127 Q HN 0.450 nan 8.270 nan 0.000 0.519 128 R N 0.783 121.272 120.500 -0.017 0.000 2.328 128 R HA -0.039 4.336 4.340 0.059 0.000 0.200 128 R C 0.414 176.687 176.300 -0.045 0.000 0.983 128 R CA 0.850 56.930 56.100 -0.033 0.000 1.062 128 R CB -0.143 30.133 30.300 -0.039 0.000 0.956 128 R HN 0.507 nan 8.270 nan 0.000 0.479 129 N N -0.192 118.484 118.700 -0.039 0.000 2.230 129 N HA 0.115 4.890 4.740 0.059 0.000 0.202 129 N C 0.956 176.432 175.510 -0.056 0.000 1.119 129 N CA 0.397 53.411 53.050 -0.059 0.000 0.851 129 N CB 0.863 39.313 38.487 -0.062 0.000 0.990 129 N HN 0.362 nan 8.380 nan 0.000 0.497 130 G N 0.130 108.908 108.800 -0.036 0.000 2.241 130 G HA2 -0.227 3.768 3.960 0.059 0.000 0.244 130 G HA3 -0.227 3.768 3.960 0.059 0.000 0.244 130 G C -0.126 174.776 174.900 0.003 0.000 0.998 130 G CA 0.100 45.185 45.100 -0.024 0.000 0.621 130 G HN 0.278 nan 8.290 nan 0.000 0.519 131 I N 2.599 123.176 120.570 0.011 0.000 2.588 131 I HA 0.221 4.426 4.170 0.059 0.000 0.283 131 I C 1.035 177.171 176.117 0.033 0.000 1.119 131 I CA -0.581 60.741 61.300 0.036 0.000 1.419 131 I CB 0.539 38.572 38.000 0.054 0.000 1.394 131 I HN 0.000 nan 8.210 nan 0.000 0.562 132 I N 4.841 125.434 120.570 0.038 0.000 2.441 132 I HA 0.040 4.245 4.170 0.059 0.000 0.287 132 I C 0.457 176.589 176.117 0.024 0.000 1.049 132 I CA -0.185 61.135 61.300 0.033 0.000 1.381 132 I CB 0.617 38.639 38.000 0.037 0.000 1.409 132 I HN 0.467 nan 8.210 nan 0.000 0.523 133 D N 6.388 126.800 120.400 0.020 0.000 2.336 133 D HA 0.134 4.810 4.640 0.059 0.000 0.249 133 D C 1.156 177.459 176.300 0.005 0.000 1.213 133 D CA -0.127 53.881 54.000 0.013 0.000 0.870 133 D CB 0.843 41.651 40.800 0.014 0.000 1.076 133 D HN 0.380 nan 8.370 nan 0.000 0.483 134 L N 3.219 124.440 121.223 -0.004 0.000 2.191 134 L HA -0.184 4.191 4.340 0.059 0.000 0.212 134 L C 2.665 179.526 176.870 -0.015 0.000 1.103 134 L CA 1.396 56.226 54.840 -0.017 0.000 0.769 134 L CB -0.604 41.438 42.059 -0.028 0.000 0.908 134 L HN 0.442 nan 8.230 nan 0.000 0.438 135 K N 0.485 120.881 120.400 -0.007 0.000 2.155 135 K HA -0.155 4.200 4.320 0.059 0.000 0.203 135 K C 1.818 178.418 176.600 0.000 0.000 1.052 135 K CA 1.424 57.708 56.287 -0.005 0.000 0.948 135 K CB -0.589 31.910 32.500 -0.002 0.000 0.728 135 K HN 0.464 nan 8.250 nan 0.000 0.448 136 E N -0.304 119.899 120.200 0.005 0.000 2.216 136 E HA -0.030 4.355 4.350 0.059 0.000 0.192 136 E C 1.992 178.601 176.600 0.015 0.000 0.988 136 E CA 0.792 57.200 56.400 0.013 0.000 0.834 136 E CB -0.010 29.702 29.700 0.019 0.000 0.772 136 E HN 0.378 nan 8.360 nan 0.000 0.479 137 L N 1.507 122.734 121.223 0.006 0.000 2.072 137 L HA -0.143 4.232 4.340 0.059 0.000 0.205 137 L C 2.239 179.109 176.870 0.000 0.000 1.079 137 L CA 1.902 56.743 54.840 0.001 0.000 0.752 137 L CB -0.319 41.728 42.059 -0.020 0.000 0.906 137 L HN 0.035 nan 8.230 nan 0.000 0.436 138 E N -0.285 119.909 120.200 -0.009 0.000 2.110 138 E HA -0.218 4.167 4.350 0.059 0.000 0.193 138 E C 1.974 178.576 176.600 0.002 0.000 0.988 138 E CA 1.106 57.501 56.400 -0.009 0.000 0.804 138 E CB -0.198 29.493 29.700 -0.015 0.000 0.745 138 E HN 0.589 nan 8.360 nan 0.000 0.458 139 A N 0.652 123.475 122.820 0.005 0.000 2.121 139 A HA 0.051 4.406 4.320 0.059 0.000 0.218 139 A C 2.193 179.785 177.584 0.013 0.000 1.154 139 A CA 1.351 53.392 52.037 0.006 0.000 0.679 139 A CB -0.367 18.637 19.000 0.007 0.000 0.795 139 A HN 0.406 nan 8.150 nan 0.000 0.458 140 A N -0.938 121.901 122.820 0.032 0.000 2.081 140 A HA 0.380 4.735 4.320 0.059 0.000 0.214 140 A C 1.162 178.806 177.584 0.099 0.000 1.158 140 A CA -0.015 52.062 52.037 0.066 0.000 0.724 140 A CB -0.288 18.769 19.000 0.095 0.000 0.826 140 A HN 0.508 nan 8.150 nan 0.000 0.463 141 M N 0.665 120.308 119.600 0.072 0.000 2.245 141 M HA 0.261 4.776 4.480 0.059 0.000 0.344 141 M C 0.283 176.599 176.300 0.026 0.000 1.170 141 M CA 0.812 56.160 55.300 0.080 0.000 1.135 141 M CB 0.462 33.083 32.600 0.036 0.000 1.574 141 M HN 0.316 nan 8.290 nan 0.000 0.452 142 R N 0.773 121.292 120.500 0.032 0.000 2.906 142 R HA 0.290 4.665 4.340 0.059 0.000 0.258 142 R C -0.118 176.188 176.300 0.009 0.000 1.156 142 R CA -1.127 54.960 56.100 -0.023 0.000 0.996 142 R CB 0.462 30.688 30.300 -0.123 0.000 1.259 142 R HN 0.496 nan 8.270 nan 0.000 0.462 143 D N 1.335 121.731 120.400 -0.007 0.000 2.123 143 D HA -0.155 4.520 4.640 0.059 0.000 0.196 143 D C 0.879 177.196 176.300 0.028 0.000 0.992 143 D CA 1.762 55.767 54.000 0.007 0.000 0.833 143 D CB -0.124 40.674 40.800 -0.003 0.000 0.954 143 D HN 0.545 nan 8.370 nan 0.000 0.455 144 D N -0.642 119.776 120.400 0.031 0.000 2.325 144 D HA -0.027 4.649 4.640 0.059 0.000 0.225 144 D C -0.247 176.139 176.300 0.143 0.000 1.096 144 D CA 0.003 54.044 54.000 0.067 0.000 0.844 144 D CB -0.742 40.086 40.800 0.046 0.000 0.925 144 D HN -0.131 nan 8.370 nan 0.000 0.513 145 T N 1.666 116.319 114.554 0.165 0.000 2.727 145 T HA 0.266 4.651 4.350 0.059 0.000 0.295 145 T C 1.526 176.287 174.700 0.102 0.000 0.915 145 T CA -0.478 61.758 62.100 0.227 0.000 1.066 145 T CB 0.723 69.750 68.868 0.264 0.000 0.891 145 T HN 0.281 nan 8.240 nan 0.000 0.516 146 I N 1.112 121.733 120.570 0.086 0.000 3.708 146 I HA 0.511 4.716 4.170 0.059 0.000 0.302 146 I C -0.077 176.040 176.117 0.001 0.000 1.255 146 I CA -0.056 61.273 61.300 0.049 0.000 1.362 146 I CB 0.396 38.472 38.000 0.126 0.000 1.100 146 I HN 0.316 nan 8.210 nan 0.000 0.434 147 L N 1.376 122.599 121.223 -0.001 0.000 2.513 147 L HA 0.687 5.062 4.340 0.059 0.000 0.261 147 L C -1.486 175.377 176.870 -0.012 0.000 0.945 147 L CA -0.589 54.248 54.840 -0.005 0.000 0.848 147 L CB 2.281 44.334 42.059 -0.012 0.000 1.334 147 L HN -0.133 nan 8.230 nan 0.000 0.407 148 V N 2.878 122.831 119.914 0.065 0.000 2.588 148 V HA 0.733 4.888 4.120 0.059 0.000 0.304 148 V C -0.514 175.722 176.094 0.237 0.000 1.042 148 V CA -0.487 61.873 62.300 0.101 0.000 0.877 148 V CB 1.933 33.798 31.823 0.070 0.000 0.996 148 V HN 0.785 nan 8.190 nan 0.000 0.425 149 S N 5.808 121.616 115.700 0.180 0.000 2.733 149 S HA 0.732 5.237 4.470 0.059 0.000 0.307 149 S C -1.066 173.652 174.600 0.195 0.000 1.127 149 S CA -0.507 57.824 58.200 0.219 0.000 1.097 149 S CB 0.182 63.518 63.200 0.226 0.000 1.003 149 S HN 0.499 nan 8.310 nan 0.000 0.477 150 I N 6.095 126.807 120.570 0.237 0.000 2.499 150 I HA 0.343 4.548 4.170 0.059 0.000 0.288 150 I C 0.303 176.480 176.117 0.101 0.000 1.048 150 I CA -0.757 60.659 61.300 0.194 0.000 1.062 150 I CB 1.897 40.045 38.000 0.245 0.000 1.238 150 I HN 0.749 nan 8.210 nan 0.000 0.426 151 M N 3.789 123.436 119.600 0.078 0.000 2.226 151 M HA 0.285 4.800 4.480 0.059 0.000 0.324 151 M C 0.753 177.121 176.300 0.114 0.000 1.112 151 M CA 0.247 55.577 55.300 0.050 0.000 1.176 151 M CB 1.164 33.807 32.600 0.071 0.000 1.430 151 M HN 0.637 nan 8.290 nan 0.000 0.462 152 H N 1.029 120.088 119.070 -0.019 0.000 2.276 152 H HA 0.227 4.818 4.556 0.058 0.000 0.307 152 H C -0.421 174.911 175.328 0.007 0.000 1.061 152 H CA 0.736 56.782 56.048 -0.003 0.000 1.336 152 H CB 0.625 30.376 29.762 -0.020 0.000 1.396 152 H HN 0.503 nan 8.280 nan 0.000 0.503 153 V N 1.653 121.587 119.914 0.032 0.000 2.487 153 V HA 0.071 4.226 4.120 0.059 0.000 0.298 153 V C -0.607 175.483 176.094 -0.006 0.000 1.028 153 V CA -0.789 61.483 62.300 -0.048 0.000 0.860 153 V CB 1.395 33.131 31.823 -0.144 0.000 0.991 153 V HN 0.403 nan 8.190 nan 0.000 0.427 154 N N 3.890 122.589 118.700 -0.002 0.000 2.497 154 N HA 0.044 4.820 4.740 0.059 0.000 0.268 154 N C 1.420 176.924 175.510 -0.009 0.000 1.171 154 N CA -0.078 52.975 53.050 0.004 0.000 0.948 154 N CB 0.692 39.174 38.487 -0.009 0.000 1.069 154 N HN 0.758 nan 8.380 nan 0.000 0.460 155 N N 3.043 121.750 118.700 0.013 0.000 2.459 155 N HA -0.140 4.635 4.740 0.059 0.000 0.181 155 N C 0.254 175.757 175.510 -0.012 0.000 1.046 155 N CA 1.214 54.271 53.050 0.012 0.000 0.904 155 N CB 0.079 38.603 38.487 0.062 0.000 0.964 155 N HN 0.688 nan 8.380 nan 0.000 0.444 156 E N 0.450 120.625 120.200 -0.042 0.000 2.206 156 E HA 0.133 4.518 4.350 0.059 0.000 0.195 156 E C 1.896 178.449 176.600 -0.079 0.000 0.935 156 E CA 0.442 56.796 56.400 -0.076 0.000 0.875 156 E CB 0.313 29.932 29.700 -0.134 0.000 0.841 156 E HN 0.488 nan 8.360 nan 0.000 0.477 157 I N -3.881 116.641 120.570 -0.080 0.000 4.070 157 I HA 0.444 4.649 4.170 0.059 0.000 0.328 157 I C 1.280 177.351 176.117 -0.077 0.000 1.298 157 I CA 0.515 61.764 61.300 -0.085 0.000 1.173 157 I CB 0.890 38.832 38.000 -0.097 0.000 1.051 157 I HN 0.157 nan 8.210 nan 0.000 0.409 158 G N 2.091 110.855 108.800 -0.060 0.000 2.162 158 G HA2 -0.271 3.724 3.960 0.059 0.000 0.260 158 G HA3 -0.271 3.724 3.960 0.059 0.000 0.260 158 G C 0.286 175.150 174.900 -0.060 0.000 0.976 158 G CA 0.321 45.386 45.100 -0.058 0.000 0.655 158 G HN 0.422 nan 8.290 nan 0.000 0.533 159 V N 0.469 120.351 119.914 -0.054 0.000 2.763 159 V HA 0.439 4.594 4.120 0.059 0.000 0.306 159 V C 0.822 176.915 176.094 -0.003 0.000 1.059 159 V CA 0.201 62.477 62.300 -0.040 0.000 1.138 159 V CB 1.473 33.275 31.823 -0.035 0.000 0.940 159 V HN 0.502 nan 8.190 nan 0.000 0.489 160 V N 7.122 127.053 119.914 0.028 0.000 2.394 160 V HA 0.424 4.579 4.120 0.059 0.000 0.282 160 V C 0.028 176.194 176.094 0.120 0.000 1.031 160 V CA -0.714 61.627 62.300 0.069 0.000 0.881 160 V CB 1.495 33.355 31.823 0.063 0.000 0.982 160 V HN 0.897 nan 8.190 nan 0.000 0.451 161 Q N 2.004 121.894 119.800 0.150 0.000 2.260 161 Q HA 0.260 4.635 4.340 0.059 0.000 0.242 161 Q C -0.173 175.904 176.000 0.127 0.000 0.932 161 Q CA -0.537 55.343 55.803 0.129 0.000 0.891 161 Q CB 1.235 30.048 28.738 0.125 0.000 1.222 161 Q HN 0.656 nan 8.270 nan 0.000 0.453 162 D N 2.439 122.882 120.400 0.071 0.000 2.608 162 D HA 0.045 4.720 4.640 0.059 0.000 0.224 162 D C 1.256 177.568 176.300 0.021 0.000 1.123 162 D CA -0.156 53.865 54.000 0.036 0.000 1.030 162 D CB -0.299 40.503 40.800 0.003 0.000 1.093 162 D HN 0.602 nan 8.370 nan 0.000 0.497 163 I N -0.668 119.921 120.570 0.033 0.000 2.493 163 I HA -0.128 4.077 4.170 0.059 0.000 0.254 163 I C 1.794 177.951 176.117 0.067 0.000 1.160 163 I CA 0.716 62.067 61.300 0.085 0.000 1.445 163 I CB -0.077 37.910 38.000 -0.022 0.000 1.086 163 I HN 0.131 nan 8.210 nan 0.000 0.433 164 A N 1.763 124.582 122.820 -0.001 0.000 1.873 164 A HA 0.023 4.378 4.320 0.059 0.000 0.215 164 A C 2.617 180.182 177.584 -0.031 0.000 1.186 164 A CA 1.873 53.905 52.037 -0.009 0.000 0.616 164 A CB -1.051 17.938 19.000 -0.018 0.000 0.823 164 A HN 0.581 nan 8.150 nan 0.000 0.442 165 A N 0.031 122.824 122.820 -0.045 0.000 1.877 165 A HA -0.088 4.267 4.320 0.059 0.000 0.216 165 A C 2.105 179.617 177.584 -0.121 0.000 1.186 165 A CA 1.560 53.558 52.037 -0.065 0.000 0.620 165 A CB -0.676 18.292 19.000 -0.053 0.000 0.822 165 A HN 0.505 nan 8.150 nan 0.000 0.443 166 I N -0.231 120.231 120.570 -0.180 0.000 2.286 166 I HA -0.199 4.006 4.170 0.059 0.000 0.248 166 I C 2.639 178.432 176.117 -0.540 0.000 1.115 166 I CA 1.031 62.099 61.300 -0.388 0.000 1.392 166 I CB -0.631 37.049 38.000 -0.534 0.000 1.065 166 I HN 0.398 nan 8.210 nan 0.000 0.418 167 G N 0.467 109.069 108.800 -0.330 0.000 2.418 167 G HA2 -0.195 3.801 3.960 0.059 0.000 0.217 167 G HA3 -0.195 3.801 3.960 0.059 0.000 0.217 167 G C 1.551 176.402 174.900 -0.081 0.000 1.158 167 G CA 0.396 45.435 45.100 -0.103 0.000 0.771 167 G HN 0.271 nan 8.290 nan 0.000 0.545 168 E N 0.445 120.599 120.200 -0.075 0.000 2.058 168 E HA -0.123 4.262 4.350 0.059 0.000 0.194 168 E C 2.635 179.193 176.600 -0.070 0.000 0.997 168 E CA 0.950 57.317 56.400 -0.055 0.000 0.801 168 E CB -0.404 29.268 29.700 -0.046 0.000 0.746 168 E HN 0.482 nan 8.360 nan 0.000 0.450 169 M N -0.072 119.465 119.600 -0.105 0.000 2.159 169 M HA -0.180 4.335 4.480 0.059 0.000 0.263 169 M C 2.600 178.844 176.300 -0.093 0.000 1.063 169 M CA 1.183 56.424 55.300 -0.098 0.000 1.110 169 M CB -0.373 32.156 32.600 -0.118 0.000 1.374 169 M HN 0.153 nan 8.290 nan 0.000 0.411 170 C N -0.587 118.636 119.300 -0.129 0.000 2.489 170 C HA -0.078 4.418 4.460 0.059 0.000 0.279 170 C C 2.767 177.732 174.990 -0.041 0.000 1.266 170 C CA 0.725 59.690 59.018 -0.088 0.000 1.707 170 C CB -0.941 26.740 27.740 -0.098 0.000 2.059 170 C HN 0.509 nan 8.230 nan 0.000 0.481 171 R N 1.727 122.211 120.500 -0.027 0.000 2.105 171 R HA -0.091 4.284 4.340 0.059 0.000 0.239 171 R C 2.051 178.341 176.300 -0.016 0.000 1.135 171 R CA 1.952 58.046 56.100 -0.010 0.000 0.967 171 R CB -0.598 29.703 30.300 0.003 0.000 0.861 171 R HN 0.475 nan 8.270 nan 0.000 0.442 172 A N 0.127 122.934 122.820 -0.023 0.000 2.015 172 A HA -0.085 4.270 4.320 0.059 0.000 0.219 172 A C 1.676 179.250 177.584 -0.017 0.000 1.163 172 A CA 1.386 53.412 52.037 -0.019 0.000 0.646 172 A CB -0.219 18.767 19.000 -0.023 0.000 0.806 172 A HN 0.372 nan 8.150 nan 0.000 0.448 173 R N -1.621 118.867 120.500 -0.021 0.000 2.432 173 R HA 0.296 4.671 4.340 0.059 0.000 0.260 173 R C 0.931 177.221 176.300 -0.016 0.000 0.935 173 R CA 0.398 56.488 56.100 -0.016 0.000 1.080 173 R CB 0.225 30.515 30.300 -0.016 0.000 1.155 173 R HN 0.551 nan 8.270 nan 0.000 0.531 174 G N 2.062 110.849 108.800 -0.023 0.000 2.221 174 G HA2 -0.273 3.722 3.960 0.059 0.000 0.265 174 G HA3 -0.273 3.722 3.960 0.059 0.000 0.265 174 G C 0.034 174.899 174.900 -0.059 0.000 1.041 174 G CA 0.023 45.102 45.100 -0.035 0.000 0.807 174 G HN 0.268 nan 8.290 nan 0.000 0.502 175 I N 1.049 121.591 120.570 -0.046 0.000 2.359 175 I HA 0.316 4.521 4.170 0.059 0.000 0.294 175 I C 0.789 176.881 176.117 -0.042 0.000 0.987 175 I CA -1.294 59.978 61.300 -0.047 0.000 1.225 175 I CB 1.122 39.109 38.000 -0.022 0.000 1.366 175 I HN -0.100 nan 8.210 nan 0.000 0.466 176 I N 6.221 126.745 120.570 -0.078 0.000 2.618 176 I HA -0.051 4.154 4.170 0.059 0.000 0.284 176 I C -0.332 175.851 176.117 0.110 0.000 1.146 176 I CA 0.148 61.426 61.300 -0.038 0.000 1.425 176 I CB -0.246 37.689 38.000 -0.109 0.000 1.383 176 I HN 0.428 nan 8.210 nan 0.000 0.562 177 Y N 7.200 127.490 120.300 -0.017 0.000 2.334 177 Y HA 0.322 4.908 4.550 0.060 0.000 0.336 177 Y C -0.277 175.657 175.900 0.057 0.000 0.960 177 Y CA -0.909 57.196 58.100 0.009 0.000 1.164 177 Y CB 0.503 38.956 38.460 -0.011 0.000 1.155 177 Y HN 0.560 nan 8.280 nan 0.000 0.478 178 H N 5.946 124.879 119.070 -0.228 0.000 2.459 178 H HA 0.657 5.251 4.556 0.064 0.000 0.332 178 H C -1.667 173.337 175.328 -0.539 0.000 1.094 178 H CA -0.616 55.230 56.048 -0.336 0.000 1.224 178 H CB 1.583 31.258 29.762 -0.145 0.000 1.449 178 H HN 0.521 nan 8.280 nan 0.000 0.484 179 V N 5.309 124.566 119.914 -1.096 0.000 2.448 179 V HA 0.035 4.190 4.120 0.059 0.000 0.295 179 V C 0.003 175.635 176.094 -0.770 0.000 1.025 179 V CA -0.880 60.921 62.300 -0.832 0.000 0.859 179 V CB 1.577 33.043 31.823 -0.596 0.000 0.988 179 V HN 0.762 nan 8.190 nan 0.000 0.431 180 D N 4.304 124.421 120.400 -0.471 0.000 2.365 180 D HA 0.406 5.081 4.640 0.059 0.000 0.237 180 D C 0.453 176.720 176.300 -0.056 0.000 1.190 180 D CA -0.139 53.738 54.000 -0.205 0.000 0.867 180 D CB 1.673 42.450 40.800 -0.038 0.000 1.050 180 D HN 0.662 nan 8.370 nan 0.000 0.491 181 A N 3.222 126.042 122.820 0.001 0.000 2.610 181 A HA 0.155 4.510 4.320 0.059 0.000 0.286 181 A C 1.649 179.310 177.584 0.129 0.000 1.306 181 A CA -0.333 51.780 52.037 0.126 0.000 0.942 181 A CB 0.011 19.146 19.000 0.225 0.000 1.112 181 A HN 0.509 nan 8.150 nan 0.000 0.527 182 T N -0.046 114.547 114.554 0.064 0.000 2.788 182 T HA -0.131 4.254 4.350 0.059 0.000 0.268 182 T C 1.847 176.538 174.700 -0.015 0.000 1.044 182 T CA 1.470 63.594 62.100 0.039 0.000 1.139 182 T CB -0.063 68.787 68.868 -0.031 0.000 0.867 182 T HN 0.456 nan 8.240 nan 0.000 0.454 183 Q N 0.545 120.327 119.800 -0.029 0.000 2.402 183 Q HA 0.111 4.486 4.340 0.059 0.000 0.206 183 Q C 2.523 178.469 176.000 -0.090 0.000 0.919 183 Q CA 0.763 56.529 55.803 -0.062 0.000 0.923 183 Q CB 0.140 28.848 28.738 -0.050 0.000 1.048 183 Q HN 0.669 nan 8.270 nan 0.000 0.515 184 S N -1.318 114.330 115.700 -0.086 0.000 2.503 184 S HA 0.092 4.597 4.470 0.059 0.000 0.215 184 S C 0.942 175.476 174.600 -0.110 0.000 1.003 184 S CA -0.333 57.763 58.200 -0.173 0.000 0.910 184 S CB 0.132 63.124 63.200 -0.347 0.000 0.790 184 S HN 0.019 nan 8.310 nan 0.000 0.514 185 V N 2.807 122.679 119.914 -0.070 0.000 2.529 185 V HA 0.490 4.645 4.120 0.059 0.000 0.292 185 V C 1.375 177.327 176.094 -0.236 0.000 1.028 185 V CA 1.210 63.420 62.300 -0.149 0.000 1.074 185 V CB -0.052 31.679 31.823 -0.153 0.000 0.958 185 V HN 0.884 nan 8.190 nan 0.000 0.481 186 G N 5.037 113.688 108.800 -0.249 0.000 2.148 186 G HA2 -0.273 3.722 3.960 0.059 0.000 0.254 186 G HA3 -0.273 3.722 3.960 0.059 0.000 0.254 186 G C 0.656 175.479 174.900 -0.127 0.000 0.981 186 G CA 0.797 45.767 45.100 -0.215 0.000 0.670 186 G HN 0.731 nan 8.290 nan 0.000 0.528 187 K N -1.420 118.908 120.400 -0.120 0.000 2.485 187 K HA 0.405 4.760 4.320 0.059 0.000 0.200 187 K C 0.778 177.319 176.600 -0.097 0.000 1.344 187 K CA 0.064 56.292 56.287 -0.098 0.000 0.948 187 K CB 0.593 33.030 32.500 -0.104 0.000 1.454 187 K HN 0.286 nan 8.250 nan 0.000 0.502 188 L N 3.947 125.100 121.223 -0.117 0.000 2.334 188 L HA 0.426 4.801 4.340 0.059 0.000 0.276 188 L C -2.458 174.398 176.870 -0.024 0.000 1.014 188 L CA -2.395 52.392 54.840 -0.087 0.000 0.815 188 L CB 1.445 43.398 42.059 -0.178 0.000 1.268 188 L HN -0.059 nan 8.230 nan 0.000 0.428 189 P HA 0.196 nan 4.420 nan 0.000 0.268 189 P C -0.900 176.419 177.300 0.031 0.000 1.204 189 P CA 0.300 63.399 63.100 -0.002 0.000 0.768 189 P CB 0.859 32.555 31.700 -0.007 0.000 0.842 190 I N 2.465 123.031 120.570 -0.008 0.000 2.499 190 I HA 0.296 4.501 4.170 0.059 0.000 0.288 190 I C -0.449 175.629 176.117 -0.065 0.000 1.048 190 I CA -0.382 60.903 61.300 -0.025 0.000 1.062 190 I CB 2.399 40.382 38.000 -0.027 0.000 1.238 190 I HN 0.188 nan 8.210 nan 0.000 0.426 191 D N 6.413 126.770 120.400 -0.073 0.000 2.358 191 D HA 0.245 4.920 4.640 0.059 0.000 0.253 191 D C 0.393 176.634 176.300 -0.098 0.000 1.288 191 D CA -0.420 53.533 54.000 -0.078 0.000 0.950 191 D CB 1.529 42.300 40.800 -0.048 0.000 1.197 191 D HN 0.208 nan 8.370 nan 0.000 0.550 192 L N 2.400 123.529 121.223 -0.157 0.000 2.362 192 L HA -0.069 4.307 4.340 0.059 0.000 0.219 192 L C 2.269 179.098 176.870 -0.069 0.000 1.134 192 L CA 1.130 55.853 54.840 -0.195 0.000 0.807 192 L CB -1.418 40.344 42.059 -0.494 0.000 0.927 192 L HN 0.469 nan 8.230 nan 0.000 0.447 193 S N -1.812 113.862 115.700 -0.042 0.000 2.515 193 S HA -0.107 4.398 4.470 0.059 0.000 0.231 193 S C 1.584 176.182 174.600 -0.005 0.000 0.987 193 S CA 0.519 58.716 58.200 -0.005 0.000 0.936 193 S CB 0.113 63.311 63.200 -0.003 0.000 0.766 193 S HN 0.450 nan 8.310 nan 0.000 0.528 194 Q N -0.180 119.609 119.800 -0.018 0.000 2.511 194 Q HA 0.416 4.791 4.340 0.059 0.000 0.236 194 Q C 0.081 176.075 176.000 -0.011 0.000 0.893 194 Q CA -0.046 55.749 55.803 -0.013 0.000 0.947 194 Q CB -0.386 28.341 28.738 -0.018 0.000 1.110 194 Q HN 0.406 nan 8.270 nan 0.000 0.591 195 L N 1.992 123.200 121.223 -0.026 0.000 2.483 195 L HA -0.010 4.365 4.340 0.059 0.000 0.276 195 L C 0.700 177.580 176.870 0.017 0.000 1.213 195 L CA 0.741 55.570 54.840 -0.018 0.000 0.843 195 L CB 0.231 42.255 42.059 -0.058 0.000 1.107 195 L HN -0.113 nan 8.230 nan 0.000 0.487 196 K N 1.356 121.785 120.400 0.048 0.000 3.129 196 K HA 0.285 4.641 4.320 0.059 0.000 0.241 196 K C -1.012 175.682 176.600 0.157 0.000 1.239 196 K CA -0.018 56.318 56.287 0.081 0.000 1.239 196 K CB 0.005 32.539 32.500 0.056 0.000 1.347 196 K HN 0.290 nan 8.250 nan 0.000 0.435 197 V N 1.097 121.085 119.914 0.123 0.000 2.427 197 V HA 0.120 4.275 4.120 0.059 0.000 0.286 197 V C 0.533 176.723 176.094 0.161 0.000 1.034 197 V CA -0.503 61.854 62.300 0.095 0.000 0.893 197 V CB 1.674 33.451 31.823 -0.076 0.000 0.982 197 V HN 0.367 nan 8.190 nan 0.000 0.452 198 D N 3.303 123.773 120.400 0.116 0.000 2.262 198 D HA 0.181 4.856 4.640 0.059 0.000 0.212 198 D C 0.161 176.501 176.300 0.067 0.000 0.964 198 D CA 1.007 55.063 54.000 0.093 0.000 0.875 198 D CB 0.712 41.533 40.800 0.035 0.000 0.996 198 D HN 0.314 nan 8.370 nan 0.000 0.497 199 L N 0.544 121.813 121.223 0.077 0.000 2.436 199 L HA 0.492 4.868 4.340 0.059 0.000 0.268 199 L C -0.762 176.157 176.870 0.082 0.000 0.974 199 L CA -0.436 54.466 54.840 0.102 0.000 0.826 199 L CB 2.901 45.025 42.059 0.109 0.000 1.291 199 L HN -0.170 nan 8.230 nan 0.000 0.406 200 M N 2.123 121.774 119.600 0.086 0.000 2.324 200 M HA 0.539 5.054 4.480 0.059 0.000 0.288 200 M C -1.460 174.611 176.300 -0.382 0.000 1.097 200 M CA -0.106 55.113 55.300 -0.136 0.000 0.928 200 M CB 2.317 34.901 32.600 -0.026 0.000 1.648 200 M HN 0.563 nan 8.290 nan 0.000 0.460 201 S N 4.427 119.918 115.700 -0.348 0.000 2.525 201 S HA 0.866 5.371 4.470 0.059 0.000 0.290 201 S C -1.172 173.187 174.600 -0.400 0.000 1.152 201 S CA -0.498 57.452 58.200 -0.418 0.000 1.072 201 S CB 0.775 63.937 63.200 -0.063 0.000 1.027 201 S HN 0.534 nan 8.310 nan 0.000 0.500 202 F N -0.831 119.160 119.950 0.069 0.000 2.685 202 F HA 0.842 5.407 4.527 0.064 0.000 0.315 202 F C 0.109 175.978 175.800 0.114 0.000 1.126 202 F CA -1.069 56.991 58.000 0.100 0.000 0.950 202 F CB 1.066 40.179 39.000 0.188 0.000 1.360 202 F HN 0.463 nan 8.300 nan 0.000 0.469 203 S N -1.239 114.680 115.700 0.366 0.000 2.841 203 S HA 0.752 5.257 4.470 0.059 0.000 0.318 203 S C 0.555 175.347 174.600 0.320 0.000 1.127 203 S CA -0.086 58.271 58.200 0.261 0.000 0.883 203 S CB 1.407 64.694 63.200 0.144 0.000 1.271 203 S HN 1.068 nan 8.310 nan 0.000 0.567 204 G N -0.540 108.418 108.800 0.264 0.000 2.747 204 G HA2 0.062 4.057 3.960 0.059 0.000 0.202 204 G HA3 0.062 4.057 3.960 0.059 0.000 0.202 204 G C 0.721 175.733 174.900 0.186 0.000 1.090 204 G CA 0.346 45.608 45.100 0.268 0.000 0.779 204 G HN 0.869 nan 8.290 nan 0.000 0.535 205 H N -0.372 118.744 119.070 0.076 0.000 2.547 205 H HA 0.374 4.965 4.556 0.058 0.000 0.266 205 H C 1.747 177.063 175.328 -0.019 0.000 0.988 205 H CA 0.407 56.475 56.048 0.033 0.000 1.147 205 H CB 0.417 30.199 29.762 0.033 0.000 1.365 205 H HN 0.031 nan 8.280 nan 0.000 0.589 206 K N 0.421 120.578 120.400 -0.405 0.000 2.379 206 K HA 0.128 4.483 4.320 0.059 0.000 0.194 206 K C 0.315 176.719 176.600 -0.327 0.000 1.031 206 K CA 0.141 56.211 56.287 -0.362 0.000 1.037 206 K CB 0.643 32.956 32.500 -0.312 0.000 0.824 206 K HN 0.382 nan 8.250 nan 0.000 0.516 207 I N -0.088 120.329 120.570 -0.256 0.000 3.326 207 I HA 0.103 4.308 4.170 0.059 0.000 0.336 207 I C -1.054 175.049 176.117 -0.022 0.000 1.543 207 I CA -0.498 60.657 61.300 -0.241 0.000 1.013 207 I CB -0.223 37.689 38.000 -0.146 0.000 1.468 207 I HN 0.166 nan 8.210 nan 0.000 0.515 208 Y N -0.866 119.505 120.300 0.118 0.000 4.569 208 Y HA -0.219 4.367 4.550 0.060 0.000 0.237 208 Y C 1.042 177.026 175.900 0.139 0.000 1.090 208 Y CA 0.396 58.583 58.100 0.146 0.000 2.052 208 Y CB -2.009 36.539 38.460 0.147 0.000 1.621 208 Y HN 0.378 nan 8.280 nan 0.000 0.682 209 G N 0.075 109.005 108.800 0.217 0.000 2.552 209 G HA2 0.705 4.700 3.960 0.059 0.000 0.318 209 G HA3 0.705 4.700 3.960 0.059 0.000 0.318 209 G C -2.616 172.390 174.900 0.176 0.000 1.240 209 G CA -1.581 43.638 45.100 0.199 0.000 1.002 209 G HN -0.032 nan 8.290 nan 0.000 0.493 210 P HA 0.272 nan 4.420 nan 0.000 0.281 210 P C -0.537 176.826 177.300 0.105 0.000 1.249 210 P CA -0.460 62.703 63.100 0.106 0.000 0.810 210 P CB 1.520 33.260 31.700 0.065 0.000 1.008 211 K N 0.278 120.706 120.400 0.047 0.000 2.230 211 K HA 0.379 4.734 4.320 0.059 0.000 0.253 211 K C 1.135 177.716 176.600 -0.032 0.000 1.008 211 K CA 0.439 56.689 56.287 -0.063 0.000 0.910 211 K CB -0.392 31.980 32.500 -0.214 0.000 0.994 211 K HN 0.821 nan 8.250 nan 0.000 0.495 212 G N 0.313 109.088 108.800 -0.041 0.000 2.141 212 G HA2 -0.233 3.762 3.960 0.059 0.000 0.242 212 G HA3 -0.233 3.762 3.960 0.059 0.000 0.242 212 G C -0.408 174.488 174.900 -0.007 0.000 0.982 212 G CA 0.058 45.145 45.100 -0.022 0.000 0.662 212 G HN 0.429 nan 8.290 nan 0.000 0.527 213 I N -0.066 120.522 120.570 0.029 0.000 2.802 213 I HA 0.839 5.044 4.170 0.059 0.000 0.298 213 I C 0.223 176.406 176.117 0.111 0.000 1.176 213 I CA 0.078 61.403 61.300 0.041 0.000 1.025 213 I CB 2.004 39.997 38.000 -0.012 0.000 1.243 213 I HN 0.791 nan 8.210 nan 0.000 0.424 214 G N 3.953 112.835 108.800 0.135 0.000 2.548 214 G HA2 0.918 4.913 3.960 0.059 0.000 0.301 214 G HA3 0.918 4.913 3.960 0.059 0.000 0.301 214 G C -2.216 172.780 174.900 0.160 0.000 1.349 214 G CA -0.119 45.075 45.100 0.156 0.000 0.792 214 G HN 1.021 nan 8.290 nan 0.000 0.481 215 A N -1.207 121.662 122.820 0.082 0.000 2.587 215 A HA 0.820 5.175 4.320 0.059 0.000 0.293 215 A C -2.066 175.340 177.584 -0.297 0.000 1.087 215 A CA -0.590 51.415 52.037 -0.055 0.000 0.692 215 A CB 2.044 21.057 19.000 0.022 0.000 1.291 215 A HN 1.815 nan 8.150 nan 0.000 0.407 216 L N 1.047 122.104 121.223 -0.277 0.000 2.372 216 L HA 0.573 4.948 4.340 0.059 0.000 0.274 216 L C -1.120 175.623 176.870 -0.211 0.000 0.988 216 L CA -0.440 54.214 54.840 -0.311 0.000 0.833 216 L CB 1.330 43.272 42.059 -0.196 0.000 1.236 216 L HN 0.734 nan 8.230 nan 0.000 0.410 217 Y N 5.468 125.572 120.300 -0.325 0.000 2.402 217 Y HA 0.545 5.131 4.550 0.059 0.000 0.333 217 Y C -0.907 174.932 175.900 -0.101 0.000 1.076 217 Y CA -0.136 57.899 58.100 -0.109 0.000 1.299 217 Y CB 0.810 39.289 38.460 0.032 0.000 1.197 217 Y HN 0.379 nan 8.280 nan 0.000 0.517 218 V N 8.323 127.805 119.914 -0.720 0.000 2.376 218 V HA 0.338 4.493 4.120 0.059 0.000 0.287 218 V C -0.042 175.545 176.094 -0.845 0.000 1.015 218 V CA -1.125 60.794 62.300 -0.633 0.000 0.834 218 V CB 1.080 32.697 31.823 -0.343 0.000 1.001 218 V HN 0.798 nan 8.190 nan 0.000 0.428 219 R N 3.544 123.578 120.500 -0.776 0.000 2.538 219 R HA 0.101 4.476 4.340 0.059 0.000 0.282 219 R C 1.235 177.398 176.300 -0.229 0.000 1.009 219 R CA 0.284 56.113 56.100 -0.451 0.000 1.063 219 R CB 0.404 30.641 30.300 -0.105 0.000 0.945 219 R HN 0.734 nan 8.270 nan 0.000 0.414 220 R N 2.485 122.908 120.500 -0.127 0.000 2.156 220 R HA 0.066 4.441 4.340 0.059 0.000 0.207 220 R C -0.129 176.154 176.300 -0.028 0.000 1.040 220 R CA 0.759 56.815 56.100 -0.073 0.000 1.013 220 R CB 0.338 30.613 30.300 -0.043 0.000 0.931 220 R HN 0.500 nan 8.270 nan 0.000 0.465 221 K N 1.231 121.632 120.400 0.002 0.000 2.619 221 K HA 0.310 4.665 4.320 0.059 0.000 0.251 221 K C -2.820 173.797 176.600 0.030 0.000 0.987 221 K CA -1.787 54.509 56.287 0.014 0.000 0.844 221 K CB 2.001 34.512 32.500 0.018 0.000 1.237 221 K HN -0.120 nan 8.250 nan 0.000 0.447 222 P HA 0.118 nan 4.420 nan 0.000 0.271 222 P C -0.916 176.386 177.300 0.003 0.000 1.220 222 P CA -0.379 62.730 63.100 0.015 0.000 0.768 222 P CB 0.567 32.277 31.700 0.017 0.000 0.848 223 R N 2.456 122.955 120.500 -0.001 0.000 2.504 223 R HA 0.181 4.556 4.340 0.059 0.000 0.291 223 R C -0.880 175.410 176.300 -0.017 0.000 0.974 223 R CA 0.329 56.416 56.100 -0.022 0.000 1.077 223 R CB -0.106 30.184 30.300 -0.016 0.000 0.926 223 R HN 0.233 nan 8.270 nan 0.000 0.407 224 V N 6.216 126.093 119.914 -0.061 0.000 2.495 224 V HA 0.465 4.620 4.120 0.059 0.000 0.298 224 V C 0.080 176.085 176.094 -0.148 0.000 1.031 224 V CA -0.642 61.631 62.300 -0.045 0.000 0.871 224 V CB 1.724 33.508 31.823 -0.066 0.000 0.988 224 V HN 0.810 nan 8.190 nan 0.000 0.432 225 R N 4.612 124.964 120.500 -0.246 0.000 2.778 225 R HA 0.824 5.199 4.340 0.059 0.000 0.277 225 R C -0.961 174.864 176.300 -0.793 0.000 0.977 225 R CA -0.741 54.956 56.100 -0.671 0.000 0.950 225 R CB 2.483 32.094 30.300 -1.149 0.000 1.165 225 R HN 0.805 nan 8.270 nan 0.000 0.474 226 I N -2.580 117.630 120.570 -0.600 0.000 2.894 226 I HA 0.467 4.672 4.170 0.059 0.000 0.302 226 I C -0.766 175.271 176.117 -0.135 0.000 1.188 226 I CA -1.095 60.022 61.300 -0.305 0.000 1.014 226 I CB 2.606 40.507 38.000 -0.165 0.000 1.242 226 I HN 0.433 nan 8.210 nan 0.000 0.430 227 E N 3.164 123.385 120.200 0.034 0.000 2.259 227 E HA 0.467 4.852 4.350 0.059 0.000 0.281 227 E C -0.051 176.538 176.600 -0.019 0.000 1.037 227 E CA -0.664 55.780 56.400 0.073 0.000 0.854 227 E CB 1.644 31.419 29.700 0.126 0.000 1.051 227 E HN 0.741 nan 8.360 nan 0.000 0.409 228 A N 3.162 125.940 122.820 -0.070 0.000 2.531 228 A HA -0.063 4.292 4.320 0.059 0.000 0.236 228 A C 0.769 178.212 177.584 -0.235 0.000 1.062 228 A CA 0.053 51.969 52.037 -0.202 0.000 0.760 228 A CB 0.366 19.169 19.000 -0.330 0.000 0.995 228 A HN 0.606 nan 8.150 nan 0.000 0.501 229 Q N 0.379 120.060 119.800 -0.198 0.000 2.352 229 Q HA 0.187 4.562 4.340 0.059 0.000 0.212 229 Q C -0.343 175.579 176.000 -0.129 0.000 0.888 229 Q CA 0.491 56.231 55.803 -0.105 0.000 0.934 229 Q CB 0.364 29.070 28.738 -0.054 0.000 1.093 229 Q HN 0.766 nan 8.270 nan 0.000 0.523 230 M N 0.779 120.229 119.600 -0.250 0.000 2.134 230 M HA 0.279 4.794 4.480 0.059 0.000 0.310 230 M C -1.526 174.604 176.300 -0.282 0.000 0.966 230 M CA -0.228 54.977 55.300 -0.158 0.000 0.922 230 M CB 1.131 33.687 32.600 -0.073 0.000 1.537 230 M HN -0.029 nan 8.290 nan 0.000 0.424 231 H N 1.918 120.982 119.070 -0.010 0.000 2.499 231 H HA 0.837 5.395 4.556 0.002 0.000 0.340 231 H C 0.177 175.489 175.328 -0.028 0.000 1.148 231 H CA -0.306 55.726 56.048 -0.026 0.000 1.215 231 H CB 1.832 31.580 29.762 -0.023 0.000 1.529 231 H HN 0.825 nan 8.280 nan 0.000 0.510 232 G N 0.310 109.142 108.800 0.053 0.000 2.618 232 G HA2 0.363 4.358 3.960 0.059 0.000 0.234 232 G HA3 0.363 4.358 3.960 0.059 0.000 0.234 232 G C 0.505 175.328 174.900 -0.128 0.000 2.826 232 G CA -0.120 44.982 45.100 0.004 0.000 0.836 232 G HN 1.174 nan 8.290 nan 0.000 0.498 233 G N -0.596 108.079 108.800 -0.208 0.000 2.255 233 G HA2 0.385 4.380 3.960 0.059 0.000 0.196 233 G HA3 0.385 4.380 3.960 0.059 0.000 0.196 233 G C 1.757 176.346 174.900 -0.518 0.000 0.998 233 G CA 1.291 46.147 45.100 -0.407 0.000 0.656 233 G HN 2.512 nan 8.290 nan 0.000 0.490 234 G N 0.177 108.743 108.800 -0.390 0.000 2.338 234 G HA2 -0.192 3.803 3.960 0.059 0.000 0.296 234 G HA3 -0.192 3.803 3.960 0.059 0.000 0.296 234 G C 0.206 174.967 174.900 -0.232 0.000 1.040 234 G CA 1.149 46.105 45.100 -0.240 0.000 1.004 234 G HN 1.319 nan 8.290 nan 0.000 0.509 235 H N -0.325 118.729 119.070 -0.026 0.000 2.581 235 H HA 0.499 5.088 4.556 0.055 0.000 0.369 235 H C 0.959 176.269 175.328 -0.030 0.000 1.351 235 H CA 0.039 56.070 56.048 -0.027 0.000 1.434 235 H CB 0.429 30.177 29.762 -0.023 0.000 1.558 235 H HN 0.247 nan 8.280 nan 0.000 0.608 236 E N 0.827 121.100 120.200 0.122 0.000 2.297 236 E HA -0.251 4.134 4.350 0.059 0.000 0.228 236 E C -0.369 176.228 176.600 -0.005 0.000 1.213 236 E CA 0.552 56.981 56.400 0.048 0.000 0.712 236 E CB -1.141 28.586 29.700 0.044 0.000 1.202 236 E HN 0.645 nan 8.360 nan 0.000 0.376 237 R N -1.664 118.834 120.500 -0.005 0.000 3.525 237 R HA -0.236 4.139 4.340 0.059 0.000 0.276 237 R C 1.131 177.405 176.300 -0.043 0.000 1.116 237 R CA 1.830 57.913 56.100 -0.028 0.000 0.745 237 R CB -2.290 27.984 30.300 -0.043 0.000 1.185 237 R HN 0.871 nan 8.270 nan 0.000 0.454 238 G N -1.594 107.178 108.800 -0.046 0.000 2.162 238 G HA2 -0.395 3.600 3.960 0.059 0.000 0.260 238 G HA3 -0.395 3.600 3.960 0.059 0.000 0.260 238 G C 0.717 175.566 174.900 -0.084 0.000 0.976 238 G CA 0.543 45.605 45.100 -0.064 0.000 0.655 238 G HN 0.425 nan 8.290 nan 0.000 0.533 239 M N -1.264 118.286 119.600 -0.082 0.000 2.492 239 M HA 0.278 4.793 4.480 0.059 0.000 0.255 239 M C 1.215 177.451 176.300 -0.108 0.000 1.139 239 M CA 0.435 55.672 55.300 -0.105 0.000 1.096 239 M CB 0.553 33.088 32.600 -0.109 0.000 1.360 239 M HN 0.059 nan 8.290 nan 0.000 0.480 240 R N 0.503 120.960 120.500 -0.072 0.000 2.745 240 R HA 0.316 4.691 4.340 0.059 0.000 0.290 240 R C -1.746 174.567 176.300 0.020 0.000 1.260 240 R CA 0.038 56.111 56.100 -0.046 0.000 1.045 240 R CB 1.412 31.701 30.300 -0.019 0.000 1.257 240 R HN -0.048 nan 8.270 nan 0.000 0.400 241 S N 0.607 116.308 115.700 0.001 0.000 2.616 241 S HA 0.895 5.400 4.470 0.059 0.000 0.277 241 S C 0.120 174.849 174.600 0.214 0.000 1.234 241 S CA 0.391 58.658 58.200 0.113 0.000 1.028 241 S CB 1.668 64.840 63.200 -0.046 0.000 0.988 241 S HN 0.890 nan 8.310 nan 0.000 0.522 242 G N 0.871 109.947 108.800 0.459 0.000 2.362 242 G HA2 0.106 4.101 3.960 0.059 0.000 0.656 242 G HA3 0.106 4.101 3.960 0.059 0.000 0.656 242 G C -0.767 174.099 174.900 -0.057 0.000 1.376 242 G CA -1.127 44.069 45.100 0.160 0.000 0.971 242 G HN 0.679 nan 8.290 nan 0.000 0.636 243 T N 0.768 115.267 114.554 -0.091 0.000 2.926 243 T HA 0.415 4.801 4.350 0.059 0.000 0.307 243 T C 0.517 175.135 174.700 -0.137 0.000 1.059 243 T CA -0.002 62.001 62.100 -0.161 0.000 1.122 243 T CB 0.832 69.652 68.868 -0.080 0.000 0.972 243 T HN 0.485 nan 8.240 nan 0.000 0.545 244 L N 5.385 126.504 121.223 -0.173 0.000 2.278 244 L HA 0.317 4.692 4.340 0.059 0.000 0.287 244 L C -1.957 174.814 176.870 -0.165 0.000 1.072 244 L CA -2.427 52.303 54.840 -0.184 0.000 0.819 244 L CB 0.318 42.247 42.059 -0.216 0.000 1.176 244 L HN 0.414 nan 8.230 nan 0.000 0.435 245 P HA 0.090 nan 4.420 nan 0.000 0.268 245 P C 1.103 178.257 177.300 -0.244 0.000 1.485 245 P CA -0.150 62.857 63.100 -0.155 0.000 1.102 245 P CB 0.468 32.044 31.700 -0.207 0.000 1.501 246 V N 3.342 123.189 119.914 -0.112 0.000 2.233 246 V HA -0.308 3.847 4.120 0.059 0.000 0.247 246 V C 2.549 178.504 176.094 -0.232 0.000 1.050 246 V CA 2.343 64.536 62.300 -0.180 0.000 1.010 246 V CB -1.485 30.314 31.823 -0.040 0.000 0.637 246 V HN 0.661 nan 8.190 nan 0.000 0.444 247 H N 0.254 119.271 119.070 -0.089 0.000 2.387 247 H HA -0.169 4.422 4.556 0.058 0.000 0.299 247 H C 2.057 177.342 175.328 -0.072 0.000 1.099 247 H CA 1.776 57.808 56.048 -0.027 0.000 1.315 247 H CB -0.553 29.267 29.762 0.097 0.000 1.380 247 H HN 0.439 nan 8.280 nan 0.000 0.513 248 Q N 0.854 120.173 119.800 -0.803 0.000 2.016 248 Q HA -0.028 4.347 4.340 0.059 0.000 0.200 248 Q C 2.912 178.722 176.000 -0.317 0.000 0.978 248 Q CA 1.193 56.687 55.803 -0.515 0.000 0.833 248 Q CB -0.198 28.232 28.738 -0.514 0.000 0.895 248 Q HN 0.515 nan 8.270 nan 0.000 0.427 249 I N 0.384 120.711 120.570 -0.404 0.000 2.208 249 I HA -0.272 3.933 4.170 0.059 0.000 0.245 249 I C 2.404 178.343 176.117 -0.297 0.000 1.097 249 I CA 0.863 61.894 61.300 -0.449 0.000 1.363 249 I CB -0.355 37.184 38.000 -0.768 0.000 1.051 249 I HN -0.017 nan 8.210 nan 0.000 0.413 250 V N 0.964 120.680 119.914 -0.329 0.000 2.332 250 V HA -0.250 3.905 4.120 0.059 0.000 0.248 250 V C 2.561 178.592 176.094 -0.105 0.000 1.055 250 V CA 2.254 64.388 62.300 -0.278 0.000 1.038 250 V CB -1.380 30.145 31.823 -0.497 0.000 0.651 250 V HN 0.598 nan 8.190 nan 0.000 0.450 251 G N -1.105 107.654 108.800 -0.069 0.000 2.418 251 G HA2 -0.319 3.676 3.960 0.059 0.000 0.217 251 G HA3 -0.319 3.676 3.960 0.059 0.000 0.217 251 G C 1.644 176.575 174.900 0.051 0.000 1.158 251 G CA 1.111 46.223 45.100 0.020 0.000 0.771 251 G HN 0.455 nan 8.290 nan 0.000 0.545 252 M N 0.938 120.545 119.600 0.012 0.000 2.175 252 M HA 0.077 4.593 4.480 0.059 0.000 0.264 252 M C 2.558 178.883 176.300 0.042 0.000 1.063 252 M CA 1.771 57.103 55.300 0.052 0.000 1.119 252 M CB -0.248 32.348 32.600 -0.006 0.000 1.377 252 M HN 0.219 nan 8.290 nan 0.000 0.415 253 G N 0.002 108.799 108.800 -0.006 0.000 2.433 253 G HA2 -0.290 3.706 3.960 0.059 0.000 0.216 253 G HA3 -0.290 3.706 3.960 0.059 0.000 0.216 253 G C 1.192 176.146 174.900 0.091 0.000 1.186 253 G CA 1.262 46.372 45.100 0.017 0.000 0.779 253 G HN 0.549 nan 8.290 nan 0.000 0.543 254 E N 1.088 121.334 120.200 0.078 0.000 2.118 254 E HA -0.009 4.376 4.350 0.059 0.000 0.195 254 E C 2.584 179.263 176.600 0.131 0.000 0.992 254 E CA 1.576 58.032 56.400 0.094 0.000 0.804 254 E CB -0.549 29.202 29.700 0.086 0.000 0.741 254 E HN 0.304 nan 8.360 nan 0.000 0.458 255 A N -0.575 122.353 122.820 0.180 0.000 1.930 255 A HA -0.139 4.216 4.320 0.059 0.000 0.217 255 A C 1.941 179.658 177.584 0.222 0.000 1.175 255 A CA 1.414 53.581 52.037 0.217 0.000 0.627 255 A CB -0.872 18.291 19.000 0.272 0.000 0.815 255 A HN 0.418 nan 8.150 nan 0.000 0.443 256 Y N -0.395 119.920 120.300 0.026 0.000 2.373 256 Y HA -0.049 4.537 4.550 0.059 0.000 0.293 256 Y C 2.493 178.384 175.900 -0.016 0.000 1.129 256 Y CA 1.177 59.269 58.100 -0.013 0.000 1.226 256 Y CB -0.307 38.125 38.460 -0.046 0.000 1.000 256 Y HN 0.318 nan 8.280 nan 0.000 0.549 257 R N 0.415 121.004 120.500 0.148 0.000 2.066 257 R HA -0.127 4.248 4.340 0.059 0.000 0.232 257 R C 2.062 178.385 176.300 0.039 0.000 1.131 257 R CA 1.656 57.801 56.100 0.075 0.000 0.955 257 R CB -0.492 29.848 30.300 0.067 0.000 0.851 257 R HN 0.304 nan 8.270 nan 0.000 0.432 258 I N 1.079 121.675 120.570 0.044 0.000 2.208 258 I HA -0.273 3.932 4.170 0.059 0.000 0.245 258 I C 2.628 178.738 176.117 -0.012 0.000 1.097 258 I CA 1.288 62.596 61.300 0.014 0.000 1.363 258 I CB -0.460 37.553 38.000 0.022 0.000 1.051 258 I HN 0.300 nan 8.210 nan 0.000 0.413 259 A N 0.967 123.776 122.820 -0.017 0.000 1.865 259 A HA -0.297 4.058 4.320 0.059 0.000 0.217 259 A C 2.408 179.951 177.584 -0.068 0.000 1.191 259 A CA 2.165 54.163 52.037 -0.064 0.000 0.623 259 A CB -0.672 18.230 19.000 -0.163 0.000 0.826 259 A HN 0.368 nan 8.150 nan 0.000 0.444 260 K N -0.257 120.108 120.400 -0.059 0.000 2.160 260 K HA -0.250 4.105 4.320 0.059 0.000 0.206 260 K C 2.061 178.639 176.600 -0.038 0.000 1.047 260 K CA 1.941 58.199 56.287 -0.049 0.000 0.930 260 K CB -0.134 32.349 32.500 -0.028 0.000 0.720 260 K HN 0.715 nan 8.250 nan 0.000 0.450 261 E N 0.352 120.534 120.200 -0.030 0.000 2.051 261 E HA -0.133 4.252 4.350 0.059 0.000 0.189 261 E C 0.866 177.442 176.600 -0.039 0.000 0.979 261 E CA 0.991 57.374 56.400 -0.029 0.000 0.803 261 E CB 0.200 29.887 29.700 -0.022 0.000 0.761 261 E HN 0.378 nan 8.360 nan 0.000 0.451 262 E N 0.183 120.354 120.200 -0.048 0.000 2.463 262 E HA 0.033 4.418 4.350 0.059 0.000 0.193 262 E C 1.586 178.150 176.600 -0.059 0.000 1.041 262 E CA -0.289 56.076 56.400 -0.060 0.000 0.879 262 E CB 0.172 29.824 29.700 -0.080 0.000 0.997 262 E HN 0.349 nan 8.360 nan 0.000 0.478 263 M N 1.153 120.721 119.600 -0.054 0.000 2.059 263 M HA -0.200 4.315 4.480 0.059 0.000 0.259 263 M C 2.306 178.576 176.300 -0.049 0.000 1.072 263 M CA 2.039 57.306 55.300 -0.055 0.000 1.117 263 M CB -0.057 32.507 32.600 -0.060 0.000 1.320 263 M HN 0.221 nan 8.290 nan 0.000 0.408 264 A N -0.550 122.244 122.820 -0.043 0.000 1.883 264 A HA -0.171 4.185 4.320 0.059 0.000 0.217 264 A C 2.102 179.663 177.584 -0.038 0.000 1.186 264 A CA 2.419 54.434 52.037 -0.037 0.000 0.624 264 A CB -1.365 17.616 19.000 -0.031 0.000 0.822 264 A HN 0.614 nan 8.150 nan 0.000 0.444 265 T N -0.755 113.774 114.554 -0.042 0.000 2.737 265 T HA -0.102 4.283 4.350 0.059 0.000 0.265 265 T C 1.957 176.626 174.700 -0.051 0.000 1.038 265 T CA 1.680 63.753 62.100 -0.044 0.000 1.144 265 T CB -0.212 68.628 68.868 -0.047 0.000 0.866 265 T HN 0.609 nan 8.240 nan 0.000 0.434 266 E N 0.860 121.024 120.200 -0.060 0.000 2.110 266 E HA -0.069 4.316 4.350 0.059 0.000 0.193 266 E C 2.020 178.587 176.600 -0.056 0.000 0.988 266 E CA 1.099 57.457 56.400 -0.070 0.000 0.804 266 E CB -0.257 29.394 29.700 -0.082 0.000 0.745 266 E HN 0.233 nan 8.360 nan 0.000 0.458 267 M N 0.408 119.979 119.600 -0.048 0.000 2.254 267 M HA -0.036 4.479 4.480 0.059 0.000 0.265 267 M C 1.833 178.112 176.300 -0.034 0.000 1.066 267 M CA 1.143 56.418 55.300 -0.042 0.000 1.123 267 M CB -0.683 31.891 32.600 -0.043 0.000 1.388 267 M HN 0.108 nan 8.290 nan 0.000 0.425 268 E N 0.036 120.217 120.200 -0.032 0.000 2.106 268 E HA -0.152 4.233 4.350 0.059 0.000 0.192 268 E C 2.131 178.716 176.600 -0.024 0.000 0.984 268 E CA 0.868 57.254 56.400 -0.025 0.000 0.806 268 E CB -0.253 29.433 29.700 -0.023 0.000 0.750 268 E HN 0.455 nan 8.360 nan 0.000 0.458 269 R N 0.341 120.822 120.500 -0.032 0.000 2.075 269 R HA -0.034 4.341 4.340 0.059 0.000 0.232 269 R C 2.542 178.825 176.300 -0.028 0.000 1.126 269 R CA 0.761 56.842 56.100 -0.032 0.000 0.963 269 R CB -0.127 30.145 30.300 -0.046 0.000 0.858 269 R HN 0.137 nan 8.270 nan 0.000 0.435 270 L N -0.011 121.191 121.223 -0.035 0.000 2.109 270 L HA -0.106 4.269 4.340 0.059 0.000 0.207 270 L C 2.819 179.679 176.870 -0.015 0.000 1.086 270 L CA 1.117 55.939 54.840 -0.030 0.000 0.760 270 L CB -0.473 41.560 42.059 -0.043 0.000 0.910 270 L HN 0.249 nan 8.230 nan 0.000 0.437 271 R N 0.482 120.972 120.500 -0.016 0.000 2.096 271 R HA -0.148 4.228 4.340 0.059 0.000 0.235 271 R C 2.198 178.501 176.300 0.004 0.000 1.127 271 R CA 1.550 57.646 56.100 -0.007 0.000 0.968 271 R CB -0.410 29.884 30.300 -0.010 0.000 0.861 271 R HN 0.367 nan 8.270 nan 0.000 0.440 272 G N 0.993 109.794 108.800 0.001 0.000 2.402 272 G HA2 -0.206 3.790 3.960 0.059 0.000 0.216 272 G HA3 -0.206 3.790 3.960 0.059 0.000 0.216 272 G C 1.480 176.387 174.900 0.013 0.000 1.162 272 G CA 0.511 45.615 45.100 0.007 0.000 0.777 272 G HN 0.237 nan 8.290 nan 0.000 0.539 273 L N -0.174 121.054 121.223 0.008 0.000 2.141 273 L HA 0.015 4.390 4.340 0.059 0.000 0.209 273 L C 2.973 179.858 176.870 0.025 0.000 1.094 273 L CA 0.665 55.514 54.840 0.015 0.000 0.763 273 L CB -0.350 41.716 42.059 0.012 0.000 0.908 273 L HN 0.145 nan 8.230 nan 0.000 0.437 274 R N 1.073 121.589 120.500 0.027 0.000 2.075 274 R HA -0.136 4.239 4.340 0.059 0.000 0.232 274 R C 1.708 178.053 176.300 0.076 0.000 1.126 274 R CA 1.827 57.952 56.100 0.041 0.000 0.963 274 R CB -0.486 29.828 30.300 0.023 0.000 0.858 274 R HN 0.515 nan 8.270 nan 0.000 0.435 275 N N 0.064 118.806 118.700 0.070 0.000 2.244 275 N HA -0.140 4.635 4.740 0.059 0.000 0.183 275 N C 2.009 177.576 175.510 0.094 0.000 1.016 275 N CA 0.574 53.689 53.050 0.108 0.000 0.866 275 N CB -0.123 38.409 38.487 0.075 0.000 0.980 275 N HN 0.206 nan 8.380 nan 0.000 0.430 276 R N 0.954 121.483 120.500 0.050 0.000 2.096 276 R HA -0.103 4.273 4.340 0.059 0.000 0.235 276 R C 2.080 178.387 176.300 0.011 0.000 1.127 276 R CA 0.947 57.059 56.100 0.021 0.000 0.968 276 R CB -0.158 30.148 30.300 0.011 0.000 0.861 276 R HN 0.172 nan 8.270 nan 0.000 0.440 277 L N 0.198 121.437 121.223 0.027 0.000 2.072 277 L HA -0.123 4.252 4.340 0.059 0.000 0.205 277 L C 1.941 178.836 176.870 0.043 0.000 1.079 277 L CA 1.651 56.485 54.840 -0.010 0.000 0.752 277 L CB -0.847 41.182 42.059 -0.051 0.000 0.906 277 L HN 0.341 nan 8.230 nan 0.000 0.436 278 W N 0.308 121.558 121.300 -0.082 0.000 2.381 278 W HA -0.221 4.475 4.660 0.059 0.000 0.301 278 W C 1.860 178.345 176.519 -0.055 0.000 1.205 278 W CA 1.168 58.473 57.345 -0.067 0.000 1.285 278 W CB -0.082 29.350 29.460 -0.047 0.000 1.133 278 W HN 0.305 nan 8.180 nan 0.000 0.521 279 N N 0.529 119.143 118.700 -0.145 0.000 2.309 279 N HA -0.095 4.680 4.740 0.059 0.000 0.182 279 N C 1.785 177.142 175.510 -0.254 0.000 1.018 279 N CA 1.640 54.536 53.050 -0.256 0.000 0.876 279 N CB -1.070 37.361 38.487 -0.093 0.000 0.972 279 N HN 0.253 nan 8.380 nan 0.000 0.434 280 G N 0.311 109.000 108.800 -0.184 0.000 2.813 280 G HA2 0.086 4.081 3.960 0.059 0.000 0.209 280 G HA3 0.086 4.081 3.960 0.059 0.000 0.209 280 G C 1.312 176.101 174.900 -0.185 0.000 1.150 280 G CA 0.241 45.248 45.100 -0.154 0.000 0.785 280 G HN 0.489 nan 8.290 nan 0.000 0.535 281 I N -2.989 117.413 120.570 -0.280 0.000 4.655 281 I HA 0.339 4.544 4.170 0.059 0.000 0.333 281 I C 1.952 177.791 176.117 -0.462 0.000 1.312 281 I CA 0.061 61.209 61.300 -0.253 0.000 1.270 281 I CB 0.299 38.242 38.000 -0.095 0.000 1.318 281 I HN 0.031 nan 8.210 nan 0.000 0.456 282 K N 0.728 120.616 120.400 -0.853 0.000 2.280 282 K HA -0.065 4.290 4.320 0.059 0.000 0.202 282 K C 0.438 176.722 176.600 -0.527 0.000 1.047 282 K CA 1.615 57.209 56.287 -1.156 0.000 0.942 282 K CB -0.279 31.264 32.500 -1.595 0.000 0.739 282 K HN 0.263 nan 8.250 nan 0.000 0.457 283 D N 1.046 121.234 120.400 -0.354 0.000 2.339 283 D HA 0.159 4.834 4.640 0.059 0.000 0.217 283 D C 0.469 176.689 176.300 -0.134 0.000 1.050 283 D CA 0.067 53.947 54.000 -0.200 0.000 0.856 283 D CB 0.094 40.801 40.800 -0.154 0.000 0.922 283 D HN 0.251 nan 8.370 nan 0.000 0.518 284 I N 1.262 121.745 120.570 -0.146 0.000 2.692 284 I HA -0.070 4.135 4.170 0.059 0.000 0.284 284 I C 1.889 177.969 176.117 -0.061 0.000 1.159 284 I CA -0.024 61.228 61.300 -0.080 0.000 1.423 284 I CB 0.955 38.926 38.000 -0.047 0.000 1.380 284 I HN -0.135 nan 8.210 nan 0.000 0.580 285 E N 3.816 124.023 120.200 0.010 0.000 2.035 285 E HA -0.200 4.185 4.350 0.059 0.000 0.204 285 E C 0.325 176.934 176.600 0.014 0.000 1.025 285 E CA 1.455 57.906 56.400 0.085 0.000 0.835 285 E CB 0.154 30.026 29.700 0.286 0.000 0.764 285 E HN 0.521 nan 8.360 nan 0.000 0.457 286 E N 0.699 120.903 120.200 0.006 0.000 3.312 286 E HA 0.128 4.513 4.350 0.059 0.000 0.215 286 E C -0.818 175.600 176.600 -0.303 0.000 1.160 286 E CA -0.095 56.233 56.400 -0.120 0.000 1.267 286 E CB 0.965 30.730 29.700 0.109 0.000 1.361 286 E HN 0.055 nan 8.360 nan 0.000 0.433 287 V N -1.488 118.154 119.914 -0.453 0.000 2.667 287 V HA 0.648 4.803 4.120 0.059 0.000 0.308 287 V C -0.834 174.901 176.094 -0.597 0.000 1.048 287 V CA -0.789 61.259 62.300 -0.421 0.000 0.928 287 V CB 1.158 32.845 31.823 -0.228 0.000 1.004 287 V HN 0.152 nan 8.190 nan 0.000 0.444 288 Y N 2.617 122.905 120.300 -0.020 0.000 2.421 288 Y HA 0.561 5.146 4.550 0.058 0.000 0.339 288 Y C -0.214 175.646 175.900 -0.067 0.000 0.996 288 Y CA -0.731 57.378 58.100 0.016 0.000 1.046 288 Y CB 2.172 40.609 38.460 -0.039 0.000 1.226 288 Y HN 0.738 nan 8.280 nan 0.000 0.445 289 L N 4.559 125.783 121.223 0.001 0.000 2.313 289 L HA 0.337 4.712 4.340 0.059 0.000 0.282 289 L C -0.702 176.056 176.870 -0.186 0.000 1.092 289 L CA -0.259 54.377 54.840 -0.340 0.000 0.831 289 L CB 0.302 41.911 42.059 -0.750 0.000 1.159 289 L HN 0.704 nan 8.230 nan 0.000 0.442 290 N N 4.841 123.435 118.700 -0.178 0.000 2.500 290 N HA 0.497 5.273 4.740 0.059 0.000 0.236 290 N C 0.273 175.689 175.510 -0.156 0.000 1.022 290 N CA 0.396 53.364 53.050 -0.136 0.000 0.935 290 N CB 1.542 39.963 38.487 -0.111 0.000 1.147 290 N HN 0.943 nan 8.380 nan 0.000 0.512 291 G N 1.399 110.108 108.800 -0.151 0.000 2.255 291 G HA2 -0.137 3.859 3.960 0.059 0.000 0.216 291 G HA3 -0.137 3.859 3.960 0.059 0.000 0.216 291 G C -1.868 172.916 174.900 -0.194 0.000 1.307 291 G CA -0.686 44.320 45.100 -0.156 0.000 1.162 291 G HN 0.436 nan 8.290 nan 0.000 0.494 292 D N -0.013 120.250 120.400 -0.228 0.000 2.686 292 D HA 0.448 5.123 4.640 0.059 0.000 0.249 292 D C 1.062 177.189 176.300 -0.290 0.000 1.260 292 D CA -0.596 53.222 54.000 -0.303 0.000 0.910 292 D CB 1.964 42.490 40.800 -0.456 0.000 1.323 292 D HN 0.344 nan 8.370 nan 0.000 0.561 293 L N 4.043 125.101 121.223 -0.275 0.000 2.201 293 L HA -0.020 4.355 4.340 0.059 0.000 0.212 293 L C 1.649 178.436 176.870 -0.137 0.000 1.105 293 L CA 1.927 56.631 54.840 -0.227 0.000 0.775 293 L CB 0.103 42.024 42.059 -0.230 0.000 0.913 293 L HN 0.432 nan 8.230 nan 0.000 0.440 294 E N -1.861 118.253 120.200 -0.144 0.000 2.307 294 E HA 0.050 4.435 4.350 0.059 0.000 0.195 294 E C 0.024 176.684 176.600 0.100 0.000 0.975 294 E CA 0.372 56.766 56.400 -0.010 0.000 0.878 294 E CB 0.261 29.999 29.700 0.063 0.000 0.845 294 E HN 0.580 nan 8.360 nan 0.000 0.488 295 H N -1.196 117.854 119.070 -0.034 0.000 2.471 295 H HA 0.524 5.115 4.556 0.058 0.000 0.234 295 H C -0.033 175.270 175.328 -0.041 0.000 1.388 295 H CA -0.496 55.534 56.048 -0.030 0.000 1.198 295 H CB -0.046 29.706 29.762 -0.015 0.000 1.714 295 H HN 0.014 nan 8.280 nan 0.000 0.536 296 G N 0.116 108.883 108.800 -0.055 0.000 2.511 296 G HA2 0.563 4.558 3.960 0.059 0.000 0.318 296 G HA3 0.563 4.558 3.960 0.059 0.000 0.318 296 G C -0.364 174.503 174.900 -0.056 0.000 1.210 296 G CA -0.483 44.574 45.100 -0.073 0.000 0.969 296 G HN 0.554 nan 8.290 nan 0.000 0.484 297 A N 0.925 123.705 122.820 -0.066 0.000 2.520 297 A HA 0.454 4.809 4.320 0.059 0.000 0.235 297 A C -1.217 176.335 177.584 -0.054 0.000 1.065 297 A CA -0.576 51.419 52.037 -0.070 0.000 0.764 297 A CB 0.278 19.230 19.000 -0.080 0.000 1.002 297 A HN 0.396 nan 8.150 nan 0.000 0.502 298 P HA -0.052 nan 4.420 nan 0.000 0.237 298 P C 0.519 177.803 177.300 -0.026 0.000 1.178 298 P CA 1.120 64.199 63.100 -0.034 0.000 0.766 298 P CB 0.115 31.794 31.700 -0.035 0.000 0.876 299 N N -1.154 117.530 118.700 -0.026 0.000 2.181 299 N HA 0.072 4.847 4.740 0.059 0.000 0.207 299 N C 0.048 175.570 175.510 0.020 0.000 1.182 299 N CA 0.049 53.093 53.050 -0.010 0.000 0.893 299 N CB 0.330 38.803 38.487 -0.023 0.000 1.032 299 N HN 0.126 nan 8.380 nan 0.000 0.513 300 I N 1.048 121.622 120.570 0.005 0.000 2.474 300 I HA 0.375 4.581 4.170 0.059 0.000 0.294 300 I C -1.331 174.794 176.117 0.013 0.000 1.005 300 I CA -1.132 60.179 61.300 0.019 0.000 1.113 300 I CB 2.416 40.410 38.000 -0.011 0.000 1.289 300 I HN -0.120 nan 8.210 nan 0.000 0.436 301 L N 7.155 128.421 121.223 0.072 0.000 2.504 301 L HA 0.442 4.817 4.340 0.059 0.000 0.265 301 L C -1.048 175.898 176.870 0.126 0.000 0.975 301 L CA -0.113 54.773 54.840 0.076 0.000 0.864 301 L CB 1.192 43.343 42.059 0.154 0.000 1.212 301 L HN 0.492 nan 8.230 nan 0.000 0.416 302 N N 4.374 123.069 118.700 -0.009 0.000 2.437 302 N HA 0.543 5.318 4.740 0.059 0.000 0.259 302 N C -1.192 174.284 175.510 -0.057 0.000 0.983 302 N CA -0.133 52.898 53.050 -0.032 0.000 0.937 302 N CB 1.699 40.138 38.487 -0.080 0.000 1.122 302 N HN 0.445 nan 8.380 nan 0.000 0.499 303 V N 0.669 120.577 119.914 -0.009 0.000 2.680 303 V HA 0.639 4.794 4.120 0.059 0.000 0.309 303 V C 0.100 176.032 176.094 -0.270 0.000 1.052 303 V CA -0.804 61.425 62.300 -0.118 0.000 0.908 303 V CB 1.542 33.341 31.823 -0.041 0.000 1.001 303 V HN 0.454 nan 8.190 nan 0.000 0.431 304 S N 3.796 119.335 115.700 -0.268 0.000 2.451 304 S HA 0.784 5.289 4.470 0.059 0.000 0.301 304 S C -0.901 173.508 174.600 -0.318 0.000 1.116 304 S CA -0.199 57.901 58.200 -0.167 0.000 1.093 304 S CB 0.755 63.971 63.200 0.027 0.000 1.017 304 S HN 0.598 nan 8.310 nan 0.000 0.482 305 F N 2.756 122.765 119.950 0.098 0.000 2.375 305 F HA 0.400 4.962 4.527 0.058 0.000 0.361 305 F C 0.619 176.441 175.800 0.038 0.000 1.117 305 F CA -0.964 57.071 58.000 0.057 0.000 1.037 305 F CB 0.796 39.815 39.000 0.031 0.000 1.192 305 F HN 0.382 nan 8.300 nan 0.000 0.452 306 N N 1.874 120.670 118.700 0.159 0.000 2.524 306 N HA 0.181 4.957 4.740 0.059 0.000 0.283 306 N C -0.450 175.107 175.510 0.078 0.000 1.142 306 N CA -0.162 52.877 53.050 -0.019 0.000 0.984 306 N CB 0.268 38.686 38.487 -0.116 0.000 1.155 306 N HN 0.508 nan 8.380 nan 0.000 0.467 307 Y N -1.704 118.708 120.300 0.187 0.000 3.689 307 Y HA -0.228 4.357 4.550 0.059 0.000 0.221 307 Y C -0.238 175.780 175.900 0.197 0.000 1.247 307 Y CA 0.483 58.728 58.100 0.241 0.000 1.671 307 Y CB -2.374 36.342 38.460 0.426 0.000 1.521 307 Y HN 0.272 nan 8.280 nan 0.000 0.632 308 V N -3.353 116.682 119.914 0.200 0.000 2.925 308 V HA 0.825 4.980 4.120 0.059 0.000 0.311 308 V C 0.036 176.185 176.094 0.092 0.000 1.104 308 V CA -1.687 60.684 62.300 0.117 0.000 0.954 308 V CB 2.383 34.230 31.823 0.040 0.000 1.022 308 V HN -0.010 nan 8.190 nan 0.000 0.427 309 E N 2.810 123.049 120.200 0.065 0.000 2.299 309 E HA 0.457 4.842 4.350 0.059 0.000 0.272 309 E C 1.284 177.900 176.600 0.028 0.000 1.043 309 E CA 0.832 57.257 56.400 0.042 0.000 0.895 309 E CB 1.306 31.022 29.700 0.026 0.000 1.011 309 E HN 0.960 nan 8.360 nan 0.000 0.432 310 G N 3.185 112.009 108.800 0.040 0.000 2.442 310 G HA2 -0.345 3.650 3.960 0.059 0.000 0.219 310 G HA3 -0.345 3.650 3.960 0.059 0.000 0.219 310 G C 1.329 176.246 174.900 0.029 0.000 1.141 310 G CA 0.663 45.800 45.100 0.062 0.000 0.763 310 G HN 0.611 nan 8.290 nan 0.000 0.554 311 E N 0.692 120.889 120.200 -0.005 0.000 2.077 311 E HA -0.160 4.225 4.350 0.059 0.000 0.193 311 E C 2.746 179.340 176.600 -0.010 0.000 0.989 311 E CA 1.444 57.837 56.400 -0.011 0.000 0.800 311 E CB -0.055 29.624 29.700 -0.035 0.000 0.746 311 E HN 0.577 nan 8.360 nan 0.000 0.452 312 S N 0.111 115.803 115.700 -0.013 0.000 2.461 312 S HA -0.048 4.457 4.470 0.059 0.000 0.228 312 S C 2.036 176.615 174.600 -0.035 0.000 1.005 312 S CA 0.161 58.349 58.200 -0.020 0.000 0.942 312 S CB -0.196 62.993 63.200 -0.017 0.000 0.776 312 S HN 0.277 nan 8.310 nan 0.000 0.514 313 L N 0.793 121.993 121.223 -0.039 0.000 2.017 313 L HA -0.042 4.333 4.340 0.059 0.000 0.208 313 L C 2.423 179.253 176.870 -0.067 0.000 1.073 313 L CA 1.397 56.191 54.840 -0.076 0.000 0.745 313 L CB -0.372 41.643 42.059 -0.072 0.000 0.894 313 L HN 0.312 nan 8.230 nan 0.000 0.432 314 I N -0.520 120.028 120.570 -0.036 0.000 2.361 314 I HA -0.349 3.856 4.170 0.059 0.000 0.251 314 I C 2.456 178.560 176.117 -0.022 0.000 1.133 314 I CA 1.586 62.868 61.300 -0.029 0.000 1.413 314 I CB -0.505 37.487 38.000 -0.013 0.000 1.073 314 I HN 0.444 nan 8.210 nan 0.000 0.424 315 M N 0.052 119.640 119.600 -0.020 0.000 2.236 315 M HA -0.089 4.427 4.480 0.059 0.000 0.266 315 M C 2.280 178.569 176.300 -0.018 0.000 1.070 315 M CA 1.473 56.764 55.300 -0.014 0.000 1.137 315 M CB 0.018 32.611 32.600 -0.012 0.000 1.378 315 M HN 0.170 nan 8.290 nan 0.000 0.426 316 A N 0.130 122.929 122.820 -0.034 0.000 1.969 316 A HA -0.027 4.329 4.320 0.059 0.000 0.218 316 A C 1.533 179.097 177.584 -0.032 0.000 1.169 316 A CA 0.980 52.991 52.037 -0.043 0.000 0.635 316 A CB -0.597 18.359 19.000 -0.074 0.000 0.810 316 A HN 0.539 nan 8.150 nan 0.000 0.445 317 L N 0.155 121.362 121.223 -0.027 0.000 2.912 317 L HA 0.109 4.484 4.340 0.059 0.000 0.240 317 L C 1.620 178.509 176.870 0.032 0.000 1.262 317 L CA 0.077 54.922 54.840 0.008 0.000 1.058 317 L CB -0.061 42.004 42.059 0.010 0.000 1.383 317 L HN 0.516 nan 8.230 nan 0.000 0.512 318 K N -1.784 118.631 120.400 0.025 0.000 2.442 318 K HA -0.141 4.214 4.320 0.059 0.000 0.198 318 K C 0.656 177.288 176.600 0.054 0.000 1.042 318 K CA 1.090 57.396 56.287 0.031 0.000 0.958 318 K CB 0.060 32.573 32.500 0.022 0.000 0.766 318 K HN 0.135 nan 8.250 nan 0.000 0.474 319 D N 0.994 121.447 120.400 0.087 0.000 2.348 319 D HA 0.050 4.726 4.640 0.059 0.000 0.216 319 D C 0.250 176.623 176.300 0.121 0.000 0.970 319 D CA 0.676 54.752 54.000 0.126 0.000 0.889 319 D CB 0.110 41.057 40.800 0.244 0.000 0.912 319 D HN 0.255 nan 8.370 nan 0.000 0.524 320 L N 0.242 121.532 121.223 0.112 0.000 2.329 320 L HA 0.566 4.941 4.340 0.059 0.000 0.279 320 L C 0.027 176.923 176.870 0.044 0.000 1.014 320 L CA -1.139 53.766 54.840 0.108 0.000 0.814 320 L CB 1.977 44.135 42.059 0.166 0.000 1.257 320 L HN -0.259 nan 8.230 nan 0.000 0.424 321 A N 3.977 126.801 122.820 0.007 0.000 2.506 321 A HA 0.604 4.959 4.320 0.059 0.000 0.320 321 A C -0.002 177.475 177.584 -0.178 0.000 1.424 321 A CA -0.415 51.577 52.037 -0.075 0.000 1.044 321 A CB -0.048 18.914 19.000 -0.063 0.000 1.140 321 A HN 0.554 nan 8.150 nan 0.000 0.538 322 V N -0.274 119.561 119.914 -0.132 0.000 3.271 322 V HA 0.968 5.123 4.120 0.059 0.000 0.305 322 V C 0.125 176.124 176.094 -0.158 0.000 1.303 322 V CA -0.369 61.826 62.300 -0.176 0.000 1.038 322 V CB 1.229 32.919 31.823 -0.223 0.000 1.197 322 V HN 0.819 nan 8.190 nan 0.000 0.478 323 S N -1.462 114.134 115.700 -0.173 0.000 2.550 323 S HA 0.592 5.097 4.470 0.059 0.000 0.270 323 S C 0.264 174.787 174.600 -0.129 0.000 1.145 323 S CA 0.166 58.293 58.200 -0.122 0.000 0.852 323 S CB 1.904 65.047 63.200 -0.096 0.000 1.119 323 S HN 1.787 nan 8.310 nan 0.000 0.465 324 S N 1.505 117.154 115.700 -0.086 0.000 2.526 324 S HA 0.416 4.921 4.470 0.059 0.000 0.220 324 S C 1.425 175.972 174.600 -0.088 0.000 1.017 324 S CA 0.725 58.878 58.200 -0.078 0.000 0.930 324 S CB 0.336 63.514 63.200 -0.036 0.000 0.856 324 S HN 2.227 nan 8.310 nan 0.000 0.497 325 G N 1.120 109.873 108.800 -0.077 0.000 2.159 325 G HA2 -0.273 3.722 3.960 0.059 0.000 0.256 325 G HA3 -0.273 3.722 3.960 0.059 0.000 0.256 325 G C 0.170 175.028 174.900 -0.071 0.000 0.977 325 G CA 0.307 45.357 45.100 -0.083 0.000 0.652 325 G HN 0.699 nan 8.290 nan 0.000 0.531 326 S N 0.169 115.833 115.700 -0.060 0.000 2.579 326 S HA 0.599 5.104 4.470 0.059 0.000 0.275 326 S C 0.683 175.283 174.600 -0.001 0.000 1.345 326 S CA 0.557 58.728 58.200 -0.048 0.000 1.031 326 S CB 0.791 63.988 63.200 -0.004 0.000 0.892 326 S HN 1.657 nan 8.310 nan 0.000 0.529 327 A N 2.244 125.072 122.820 0.014 0.000 2.303 327 A HA 0.759 5.114 4.320 0.059 0.000 0.320 327 A C -0.145 177.457 177.584 0.030 0.000 1.192 327 A CA -0.506 51.548 52.037 0.029 0.000 0.821 327 A CB 0.264 19.287 19.000 0.040 0.000 1.188 327 A HN 1.102 nan 8.150 nan 0.000 0.492 334 E N 2.385 122.665 120.200 0.134 0.000 2.280 334 E HA 0.441 4.827 4.350 0.059 0.000 0.261 334 E C -2.663 173.910 176.600 -0.044 0.000 1.088 334 E CA -1.819 54.664 56.400 0.139 0.000 0.915 334 E CB 1.114 30.860 29.700 0.077 0.000 1.141 334 E HN 0.101 nan 8.360 nan 0.000 0.433 335 P HA -0.014 nan 4.420 nan 0.000 0.281 335 P C -0.254 176.934 177.300 -0.187 0.000 1.281 335 P CA -0.576 62.247 63.100 -0.462 0.000 0.811 335 P CB 0.928 32.233 31.700 -0.658 0.000 1.154 336 S N 0.221 115.808 115.700 -0.189 0.000 2.626 336 S HA -0.115 4.390 4.470 0.059 0.000 0.303 336 S C 1.164 175.685 174.600 -0.132 0.000 1.256 336 S CA -0.137 57.965 58.200 -0.163 0.000 1.069 336 S CB -0.766 62.305 63.200 -0.216 0.000 0.807 336 S HN 0.452 nan 8.310 nan 0.000 0.500 337 Y N 3.912 124.162 120.300 -0.083 0.000 2.439 337 Y HA 0.118 4.704 4.550 0.060 0.000 0.292 337 Y C 1.621 177.485 175.900 -0.059 0.000 1.130 337 Y CA 0.782 58.838 58.100 -0.072 0.000 1.254 337 Y CB -0.664 37.752 38.460 -0.073 0.000 1.000 337 Y HN 0.407 nan 8.280 nan 0.000 0.554 338 V N 1.164 120.697 119.914 -0.635 0.000 2.379 338 V HA -0.229 3.926 4.120 0.059 0.000 0.245 338 V C 2.469 178.443 176.094 -0.200 0.000 1.044 338 V CA 1.581 63.633 62.300 -0.413 0.000 1.036 338 V CB -0.494 31.043 31.823 -0.477 0.000 0.664 338 V HN 0.502 nan 8.190 nan 0.000 0.453 339 L N 0.371 121.479 121.223 -0.192 0.000 2.056 339 L HA -0.141 4.234 4.340 0.059 0.000 0.207 339 L C 2.792 179.608 176.870 -0.091 0.000 1.078 339 L CA 1.770 56.531 54.840 -0.131 0.000 0.749 339 L CB -0.638 41.342 42.059 -0.132 0.000 0.901 339 L HN 0.412 nan 8.230 nan 0.000 0.433 340 R N 0.382 120.838 120.500 -0.074 0.000 2.189 340 R HA 0.013 4.388 4.340 0.059 0.000 0.218 340 R C 2.182 178.468 176.300 -0.023 0.000 1.074 340 R CA 0.941 57.017 56.100 -0.041 0.000 0.991 340 R CB -0.554 29.732 30.300 -0.023 0.000 0.883 340 R HN 0.204 nan 8.270 nan 0.000 0.457 341 A N 2.127 124.936 122.820 -0.017 0.000 1.930 341 A HA -0.005 4.350 4.320 0.059 0.000 0.217 341 A C 2.215 179.791 177.584 -0.015 0.000 1.175 341 A CA 0.867 52.906 52.037 0.002 0.000 0.627 341 A CB -0.363 18.651 19.000 0.024 0.000 0.815 341 A HN 0.252 nan 8.150 nan 0.000 0.443 342 L N -1.951 119.249 121.223 -0.039 0.000 2.217 342 L HA 0.068 4.443 4.340 0.059 0.000 0.211 342 L C 1.869 178.711 176.870 -0.046 0.000 1.107 342 L CA 1.014 55.827 54.840 -0.046 0.000 0.783 342 L CB -0.302 41.718 42.059 -0.066 0.000 0.919 342 L HN 0.623 nan 8.230 nan 0.000 0.442 343 G N -1.282 107.490 108.800 -0.048 0.000 2.227 343 G HA2 -0.150 3.845 3.960 0.059 0.000 0.168 343 G HA3 -0.150 3.845 3.960 0.059 0.000 0.168 343 G C 0.020 174.884 174.900 -0.061 0.000 1.006 343 G CA -0.701 44.371 45.100 -0.046 0.000 0.684 343 G HN -0.020 nan 8.290 nan 0.000 0.489 344 L N 2.326 123.505 121.223 -0.072 0.000 2.490 344 L HA 0.261 4.636 4.340 0.059 0.000 0.274 344 L C 0.982 177.819 176.870 -0.055 0.000 1.201 344 L CA -0.090 54.702 54.840 -0.081 0.000 0.869 344 L CB -0.397 41.610 42.059 -0.086 0.000 1.123 344 L HN 0.647 nan 8.230 nan 0.000 0.484 345 N N 1.023 119.693 118.700 -0.049 0.000 2.444 345 N HA 0.003 4.778 4.740 0.059 0.000 0.255 345 N C 0.448 175.957 175.510 -0.001 0.000 1.255 345 N CA -0.387 52.650 53.050 -0.021 0.000 0.933 345 N CB 0.499 38.977 38.487 -0.016 0.000 1.143 345 N HN 0.383 nan 8.380 nan 0.000 0.453 346 D N 0.333 120.749 120.400 0.028 0.000 2.149 346 D HA -0.205 4.470 4.640 0.059 0.000 0.194 346 D C 1.135 177.528 176.300 0.155 0.000 1.001 346 D CA 1.611 55.657 54.000 0.078 0.000 0.849 346 D CB -0.114 40.755 40.800 0.115 0.000 0.939 346 D HN 0.751 nan 8.370 nan 0.000 0.449 347 E N -0.036 120.230 120.200 0.111 0.000 2.072 347 E HA -0.084 4.301 4.350 0.059 0.000 0.191 347 E C 2.271 178.926 176.600 0.092 0.000 0.985 347 E CA 0.233 56.700 56.400 0.111 0.000 0.801 347 E CB -0.075 29.659 29.700 0.057 0.000 0.750 347 E HN 0.239 nan 8.360 nan 0.000 0.452 348 L N 0.490 121.731 121.223 0.030 0.000 2.093 348 L HA -0.139 4.236 4.340 0.059 0.000 0.208 348 L C 2.425 179.306 176.870 0.018 0.000 1.085 348 L CA 0.998 55.842 54.840 0.007 0.000 0.755 348 L CB -0.321 41.707 42.059 -0.052 0.000 0.904 348 L HN 0.146 nan 8.230 nan 0.000 0.435 349 A N -1.292 121.522 122.820 -0.009 0.000 1.933 349 A HA -0.253 4.102 4.320 0.059 0.000 0.218 349 A C 2.037 179.582 177.584 -0.065 0.000 1.175 349 A CA 1.275 53.274 52.037 -0.063 0.000 0.628 349 A CB -0.770 18.161 19.000 -0.115 0.000 0.814 349 A HN 0.479 nan 8.150 nan 0.000 0.444 350 H N 0.709 119.780 119.070 0.001 0.000 2.387 350 H HA -0.062 4.529 4.556 0.059 0.000 0.299 350 H C 1.351 176.695 175.328 0.025 0.000 1.090 350 H CA 1.670 57.723 56.048 0.008 0.000 1.332 350 H CB -0.130 29.639 29.762 0.010 0.000 1.386 350 H HN 0.582 nan 8.280 nan 0.000 0.516 351 S N 0.654 116.454 115.700 0.166 0.000 2.704 351 S HA 0.291 4.796 4.470 0.059 0.000 0.241 351 S C 0.071 174.805 174.600 0.224 0.000 1.264 351 S CA -0.581 57.721 58.200 0.170 0.000 1.236 351 S CB 0.201 63.500 63.200 0.164 0.000 0.928 351 S HN 0.005 nan 8.310 nan 0.000 0.492 352 S N 1.871 117.653 115.700 0.137 0.000 2.500 352 S HA 0.651 5.156 4.470 0.059 0.000 0.301 352 S C -0.569 174.068 174.600 0.061 0.000 1.092 352 S CA -0.766 57.495 58.200 0.102 0.000 1.030 352 S CB 0.951 64.148 63.200 -0.004 0.000 1.031 352 S HN 0.400 nan 8.310 nan 0.000 0.483 353 I N 2.606 123.213 120.570 0.062 0.000 2.465 353 I HA 0.439 4.644 4.170 0.059 0.000 0.291 353 I C 0.125 176.031 176.117 -0.351 0.000 1.014 353 I CA -0.593 60.596 61.300 -0.185 0.000 1.093 353 I CB 1.673 39.489 38.000 -0.306 0.000 1.267 353 I HN 0.551 nan 8.210 nan 0.000 0.431 354 R N 6.570 126.853 120.500 -0.362 0.000 2.215 354 R HA 0.401 4.776 4.340 0.059 0.000 0.337 354 R C -1.589 174.532 176.300 -0.298 0.000 1.010 354 R CA -0.429 55.524 56.100 -0.246 0.000 0.871 354 R CB 0.333 30.552 30.300 -0.135 0.000 1.134 354 R HN 0.283 nan 8.270 nan 0.000 0.477 355 F N 2.338 122.311 119.950 0.039 0.000 2.420 355 F HA 0.214 4.776 4.527 0.059 0.000 0.352 355 F C 0.740 176.566 175.800 0.043 0.000 1.108 355 F CA -0.258 57.772 58.000 0.050 0.000 1.162 355 F CB 1.585 40.634 39.000 0.082 0.000 1.118 355 F HN 0.382 nan 8.300 nan 0.000 0.510 356 S N 4.584 120.409 115.700 0.209 0.000 2.532 356 S HA 0.814 5.320 4.470 0.059 0.000 0.299 356 S C -0.960 173.805 174.600 0.276 0.000 1.105 356 S CA -0.963 57.347 58.200 0.184 0.000 1.018 356 S CB 1.099 64.381 63.200 0.137 0.000 1.021 356 S HN 0.530 nan 8.310 nan 0.000 0.483 357 L N 2.405 123.719 121.223 0.152 0.000 2.352 357 L HA 0.922 5.297 4.340 0.059 0.000 0.269 357 L C 0.810 177.456 176.870 -0.372 0.000 1.034 357 L CA -0.812 54.047 54.840 0.032 0.000 0.806 357 L CB 1.394 43.461 42.059 0.013 0.000 1.244 357 L HN 0.942 nan 8.230 nan 0.000 0.447 358 G N 0.061 108.334 108.800 -0.878 0.000 2.975 358 G HA2 0.393 4.388 3.960 0.059 0.000 0.291 358 G HA3 0.393 4.388 3.960 0.059 0.000 0.291 358 G C -0.122 174.543 174.900 -0.391 0.000 1.334 358 G CA -0.735 43.700 45.100 -1.109 0.000 0.843 358 G HN 0.714 nan 8.290 nan 0.000 0.548 359 R N -1.194 119.191 120.500 -0.191 0.000 2.335 359 R HA 0.321 4.696 4.340 0.059 0.000 0.223 359 R C 0.037 176.113 176.300 -0.374 0.000 0.940 359 R CA 0.551 56.471 56.100 -0.300 0.000 1.086 359 R CB -0.247 29.736 30.300 -0.528 0.000 1.073 359 R HN 0.279 nan 8.270 nan 0.000 0.504 360 F N 0.244 120.199 119.950 0.008 0.000 2.728 360 F HA 0.250 4.812 4.527 0.058 0.000 0.314 360 F C 0.333 176.201 175.800 0.113 0.000 1.094 360 F CA -0.333 57.726 58.000 0.098 0.000 1.217 360 F CB 0.914 40.042 39.000 0.214 0.000 1.056 360 F HN -0.155 nan 8.300 nan 0.000 0.577 361 T N 1.561 116.244 114.554 0.214 0.000 2.870 361 T HA 0.299 4.684 4.350 0.059 0.000 0.300 361 T C 0.529 175.282 174.700 0.089 0.000 0.989 361 T CA 0.080 62.281 62.100 0.169 0.000 1.139 361 T CB 0.635 69.570 68.868 0.112 0.000 0.920 361 T HN 0.188 nan 8.240 nan 0.000 0.537 362 T N 0.303 114.913 114.554 0.094 0.000 2.950 362 T HA 0.429 4.814 4.350 0.059 0.000 0.288 362 T C 1.063 175.794 174.700 0.051 0.000 1.035 362 T CA -1.052 61.083 62.100 0.057 0.000 1.028 362 T CB 1.695 70.598 68.868 0.058 0.000 1.109 362 T HN 0.519 nan 8.240 nan 0.000 0.514 363 E N 0.146 120.366 120.200 0.034 0.000 2.153 363 E HA -0.185 4.200 4.350 0.059 0.000 0.194 363 E C 1.859 178.486 176.600 0.045 0.000 0.988 363 E CA 1.136 57.555 56.400 0.032 0.000 0.811 363 E CB 0.015 29.727 29.700 0.020 0.000 0.746 363 E HN 0.870 nan 8.360 nan 0.000 0.466 364 E N 1.117 121.346 120.200 0.048 0.000 2.085 364 E HA -0.248 4.137 4.350 0.059 0.000 0.194 364 E C 1.728 178.380 176.600 0.086 0.000 0.994 364 E CA 1.209 57.644 56.400 0.059 0.000 0.801 364 E CB 0.114 29.841 29.700 0.045 0.000 0.743 364 E HN 0.285 nan 8.360 nan 0.000 0.453 365 E N -0.052 120.196 120.200 0.080 0.000 2.152 365 E HA -0.147 4.238 4.350 0.059 0.000 0.192 365 E C 2.112 178.793 176.600 0.134 0.000 0.983 365 E CA 0.553 57.013 56.400 0.100 0.000 0.818 365 E CB 0.088 29.847 29.700 0.098 0.000 0.758 365 E HN 0.327 nan 8.360 nan 0.000 0.467 366 I N 1.843 122.469 120.570 0.092 0.000 2.252 366 I HA -0.210 3.995 4.170 0.059 0.000 0.245 366 I C 1.688 177.834 176.117 0.049 0.000 1.102 366 I CA 1.322 62.656 61.300 0.058 0.000 1.385 366 I CB -0.909 37.110 38.000 0.031 0.000 1.064 366 I HN 0.052 nan 8.210 nan 0.000 0.414 367 D N -0.242 120.195 120.400 0.062 0.000 2.144 367 D HA -0.223 4.452 4.640 0.059 0.000 0.200 367 D C 2.098 178.436 176.300 0.063 0.000 0.978 367 D CA 1.037 55.063 54.000 0.043 0.000 0.833 367 D CB -0.348 40.477 40.800 0.042 0.000 0.961 367 D HN 0.361 nan 8.370 nan 0.000 0.470 368 Y N 1.591 121.890 120.300 -0.002 0.000 2.181 368 Y HA -0.226 4.359 4.550 0.058 0.000 0.288 368 Y C 2.314 178.212 175.900 -0.002 0.000 1.146 368 Y CA 1.744 59.846 58.100 0.003 0.000 1.164 368 Y CB -0.236 38.235 38.460 0.019 0.000 0.982 368 Y HN -0.118 nan 8.280 nan 0.000 0.515 369 T N 1.117 115.777 114.554 0.177 0.000 2.746 369 T HA -0.181 4.204 4.350 0.059 0.000 0.267 369 T C 1.944 176.613 174.700 -0.051 0.000 1.039 369 T CA 1.890 64.036 62.100 0.078 0.000 1.142 369 T CB -0.415 68.483 68.868 0.050 0.000 0.866 369 T HN 0.334 nan 8.240 nan 0.000 0.444 370 I N 0.979 121.509 120.570 -0.065 0.000 2.163 370 I HA -0.171 4.035 4.170 0.059 0.000 0.243 370 I C 2.822 178.877 176.117 -0.103 0.000 1.085 370 I CA 1.289 62.535 61.300 -0.090 0.000 1.347 370 I CB -0.378 37.577 38.000 -0.075 0.000 1.044 370 I HN 0.213 nan 8.210 nan 0.000 0.408 371 E N 0.498 120.622 120.200 -0.125 0.000 2.051 371 E HA -0.245 4.140 4.350 0.059 0.000 0.192 371 E C 2.163 178.651 176.600 -0.187 0.000 0.991 371 E CA 1.236 57.541 56.400 -0.158 0.000 0.799 371 E CB -0.357 29.227 29.700 -0.194 0.000 0.748 371 E HN 0.310 nan 8.360 nan 0.000 0.449 372 L N 0.767 121.846 121.223 -0.240 0.000 2.083 372 L HA -0.143 4.232 4.340 0.059 0.000 0.209 372 L C 2.289 179.082 176.870 -0.129 0.000 1.083 372 L CA 1.244 55.959 54.840 -0.210 0.000 0.752 372 L CB -0.381 41.558 42.059 -0.200 0.000 0.899 372 L HN -0.106 nan 8.230 nan 0.000 0.433 373 V N -0.283 119.574 119.914 -0.096 0.000 2.307 373 V HA -0.238 3.917 4.120 0.059 0.000 0.245 373 V C 2.676 178.705 176.094 -0.108 0.000 1.045 373 V CA 1.864 64.111 62.300 -0.089 0.000 1.024 373 V CB -0.631 31.189 31.823 -0.005 0.000 0.651 373 V HN 0.432 nan 8.190 nan 0.000 0.449 374 R N 0.378 120.823 120.500 -0.092 0.000 2.082 374 R HA -0.254 4.121 4.340 0.059 0.000 0.234 374 R C 2.421 178.654 176.300 -0.111 0.000 1.136 374 R CA 2.089 58.133 56.100 -0.093 0.000 0.935 374 R CB -0.459 29.787 30.300 -0.089 0.000 0.842 374 R HN 0.362 nan 8.270 nan 0.000 0.430 375 K N 0.593 120.924 120.400 -0.115 0.000 2.057 375 K HA -0.076 4.279 4.320 0.059 0.000 0.207 375 K C 2.064 178.593 176.600 -0.119 0.000 1.049 375 K CA 1.942 58.162 56.287 -0.111 0.000 0.931 375 K CB -0.063 32.369 32.500 -0.113 0.000 0.714 375 K HN -0.010 nan 8.250 nan 0.000 0.440 376 S N 0.377 115.998 115.700 -0.133 0.000 2.371 376 S HA -0.014 4.491 4.470 0.059 0.000 0.224 376 S C 1.724 176.219 174.600 -0.174 0.000 1.029 376 S CA 1.007 59.123 58.200 -0.140 0.000 0.978 376 S CB -0.198 62.917 63.200 -0.143 0.000 0.833 376 S HN 0.212 nan 8.310 nan 0.000 0.466 377 I N 1.887 122.332 120.570 -0.209 0.000 2.315 377 I HA -0.086 4.119 4.170 0.059 0.000 0.248 377 I C 2.578 178.539 176.117 -0.261 0.000 1.117 377 I CA 1.261 62.416 61.300 -0.242 0.000 1.404 377 I CB -1.914 35.955 38.000 -0.217 0.000 1.071 377 I HN 0.342 nan 8.210 nan 0.000 0.419 378 G N 0.204 108.874 108.800 -0.216 0.000 2.402 378 G HA2 -0.224 3.771 3.960 0.059 0.000 0.216 378 G HA3 -0.224 3.771 3.960 0.059 0.000 0.216 378 G C 1.961 176.755 174.900 -0.176 0.000 1.162 378 G CA 0.250 45.221 45.100 -0.215 0.000 0.777 378 G HN 0.256 nan 8.290 nan 0.000 0.539 379 R N -0.415 120.005 120.500 -0.134 0.000 2.066 379 R HA 0.111 4.486 4.340 0.059 0.000 0.232 379 R C 2.638 178.883 176.300 -0.093 0.000 1.131 379 R CA 0.887 56.930 56.100 -0.094 0.000 0.955 379 R CB -0.324 29.928 30.300 -0.079 0.000 0.851 379 R HN 0.341 nan 8.270 nan 0.000 0.432 380 L N -0.231 120.922 121.223 -0.117 0.000 2.056 380 L HA -0.151 4.224 4.340 0.059 0.000 0.207 380 L C 2.468 179.282 176.870 -0.092 0.000 1.078 380 L CA 1.345 56.130 54.840 -0.093 0.000 0.749 380 L CB -0.311 41.686 42.059 -0.103 0.000 0.901 380 L HN 0.147 nan 8.230 nan 0.000 0.433 381 R N -0.238 120.134 120.500 -0.214 0.000 2.189 381 R HA -0.133 4.242 4.340 0.059 0.000 0.223 381 R C 1.714 177.970 176.300 -0.072 0.000 1.092 381 R CA 0.931 56.843 56.100 -0.314 0.000 0.989 381 R CB -0.194 29.443 30.300 -1.105 0.000 0.876 381 R HN 0.366 nan 8.270 nan 0.000 0.457 382 D N 0.552 120.922 120.400 -0.050 0.000 2.123 382 D HA -0.086 4.589 4.640 0.059 0.000 0.200 382 D C 1.651 177.996 176.300 0.074 0.000 0.976 382 D CA 1.065 55.096 54.000 0.052 0.000 0.831 382 D CB 0.082 40.891 40.800 0.014 0.000 0.974 382 D HN 0.198 nan 8.370 nan 0.000 0.469 383 L N 0.078 121.326 121.223 0.041 0.000 2.554 383 L HA 0.055 4.430 4.340 0.059 0.000 0.226 383 L C 1.047 177.961 176.870 0.072 0.000 1.137 383 L CA 0.021 54.888 54.840 0.046 0.000 0.863 383 L CB 0.072 42.144 42.059 0.021 0.000 0.985 383 L HN -0.178 nan 8.230 nan 0.000 0.451 384 S N 0.202 115.968 115.700 0.110 0.000 2.439 384 S HA 0.235 4.740 4.470 0.059 0.000 0.282 384 S C -1.480 173.230 174.600 0.183 0.000 1.170 384 S CA -1.470 56.822 58.200 0.152 0.000 1.054 384 S CB 1.052 64.371 63.200 0.198 0.000 0.956 384 S HN -0.072 nan 8.310 nan 0.000 0.490 385 P HA -0.062 nan 4.420 nan 0.000 0.218 385 P C 1.413 178.792 177.300 0.131 0.000 1.149 385 P CA 0.289 63.455 63.100 0.109 0.000 0.817 385 P CB 0.146 31.894 31.700 0.080 0.000 0.785 386 L N -1.145 120.186 121.223 0.179 0.000 2.046 386 L HA -0.087 4.288 4.340 0.059 0.000 0.208 386 L C 2.143 179.169 176.870 0.261 0.000 1.077 386 L CA 1.690 56.669 54.840 0.231 0.000 0.747 386 L CB -1.433 40.796 42.059 0.283 0.000 0.896 386 L HN 0.114 nan 8.230 nan 0.000 0.432 387 W N 0.216 121.578 121.300 0.103 0.000 2.418 387 W HA -0.212 4.483 4.660 0.058 0.000 0.292 387 W C 2.203 178.746 176.519 0.041 0.000 1.213 387 W CA 1.329 58.714 57.345 0.066 0.000 1.283 387 W CB 0.095 29.609 29.460 0.090 0.000 1.119 387 W HN 0.329 nan 8.180 nan 0.000 0.542 388 E N 1.000 121.245 120.200 0.075 0.000 2.118 388 E HA -0.321 4.064 4.350 0.059 0.000 0.195 388 E C 2.354 178.863 176.600 -0.152 0.000 0.992 388 E CA 2.327 58.697 56.400 -0.050 0.000 0.804 388 E CB -1.014 28.706 29.700 0.034 0.000 0.741 388 E HN 0.292 nan 8.360 nan 0.000 0.458 389 M N -0.761 118.780 119.600 -0.099 0.000 2.108 389 M HA -0.216 4.299 4.480 0.059 0.000 0.261 389 M C 2.012 178.167 176.300 -0.242 0.000 1.066 389 M CA 1.889 57.120 55.300 -0.115 0.000 1.107 389 M CB -0.290 32.296 32.600 -0.024 0.000 1.356 389 M HN 0.348 nan 8.290 nan 0.000 0.406 390 Y N 1.174 121.134 120.300 -0.567 0.000 2.242 390 Y HA -0.164 4.421 4.550 0.059 0.000 0.291 390 Y C 1.890 177.388 175.900 -0.670 0.000 1.137 390 Y CA 1.589 59.202 58.100 -0.812 0.000 1.181 390 Y CB -0.150 37.427 38.460 -1.472 0.000 0.989 390 Y HN 0.125 nan 8.280 nan 0.000 0.527 391 K N 1.067 120.983 120.400 -0.807 0.000 2.288 391 K HA -0.069 4.286 4.320 0.059 0.000 0.201 391 K C 0.395 176.733 176.600 -0.437 0.000 1.048 391 K CA 1.035 56.920 56.287 -0.669 0.000 0.956 391 K CB -0.457 31.758 32.500 -0.475 0.000 0.746 391 K HN 0.622 nan 8.250 nan 0.000 0.461 392 Q N 0.000 119.592 119.800 -0.347 0.000 2.315 392 Q HA 0.000 4.375 4.340 0.059 0.000 0.214 392 Q CA 0.000 55.668 55.803 -0.225 0.000 1.022 392 Q CB 0.000 28.602 28.738 -0.226 0.000 1.108 392 Q HN 0.000 nan 8.270 nan 0.000 0.481