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 3brs_1_B DATA FIRST_RESID 5 DATA SEQUENCE QYYMICIPKV LDDSSDFWSV LVEGAQMAAK EYEIKLEFMA PEKEEDYLVQ DATA SEQUENCE NELIEEAIKR KPDVILLAAA DYEKTYDAAK EIKDAGIKLI VIDSGMKQDI DATA SEQUENCE ADITVATDNI QAGIRIGAVT KNLVRKSGKI GVISFVKNSK TAMDREEGLK DATA SEQUENCE IGLSDDSNKI EAIYYCDSNY DKAYDGTVEL LTKYPDISVM VGLNQYSATG DATA SEQUENCE AARAIKDMSL EAKVKLVCID SSMEXXXXXE EGIFEAMVVQ KPFNIGYLGV DATA SEQUENCE EKALKLLKKE YVPKQLDSGC ALITKD 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.954 176.000 -0.077 0.000 1.003 5 Q CA 0.000 55.718 55.803 -0.142 0.000 1.022 5 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 6 Y N -0.426 119.898 120.300 0.039 0.000 2.683 6 Y HA -0.217 4.334 4.550 0.001 0.000 0.023 6 Y C -1.340 174.626 175.900 0.111 0.000 1.936 6 Y CA 0.080 58.210 58.100 0.050 0.000 1.300 6 Y CB -0.866 37.600 38.460 0.010 0.000 1.964 6 Y HN 0.409 nan 8.280 nan 0.000 0.274 7 Y N 5.819 126.198 120.300 0.132 0.000 2.353 7 Y HA 0.718 5.268 4.550 0.001 0.000 0.340 7 Y C -0.340 175.562 175.900 0.004 0.000 0.972 7 Y CA -1.003 57.121 58.100 0.040 0.000 1.157 7 Y CB 0.594 39.062 38.460 0.015 0.000 1.157 7 Y HN 0.439 nan 8.280 nan 0.000 0.495 8 M N 7.733 127.276 119.600 -0.096 0.000 2.393 8 M HA 0.470 4.951 4.480 0.001 0.000 0.316 8 M C -1.304 174.775 176.300 -0.369 0.000 1.087 8 M CA -0.675 54.464 55.300 -0.267 0.000 0.937 8 M CB 2.499 34.994 32.600 -0.174 0.000 1.668 8 M HN 0.516 nan 8.290 nan 0.000 0.438 9 I N 1.835 122.168 120.570 -0.396 0.000 2.389 9 I HA 0.341 4.511 4.170 0.001 0.000 0.288 9 I C -0.744 175.213 176.117 -0.268 0.000 0.999 9 I CA -0.673 60.422 61.300 -0.341 0.000 1.129 9 I CB 1.788 39.599 38.000 -0.315 0.000 1.288 9 I HN 0.707 nan 8.210 nan 0.000 0.444 10 C N 7.947 127.052 119.300 -0.324 0.000 2.341 10 C HA 0.628 5.088 4.460 0.001 0.000 0.338 10 C C 0.097 175.071 174.990 -0.027 0.000 1.257 10 C CA -0.376 58.539 59.018 -0.172 0.000 1.883 10 C CB -0.026 27.589 27.740 -0.209 0.000 2.334 10 C HN 0.717 nan 8.230 nan 0.000 0.524 11 I N 7.796 128.379 120.570 0.021 0.000 2.668 11 I HA 0.280 4.451 4.170 0.001 0.000 0.276 11 I C -2.082 174.040 176.117 0.007 0.000 1.139 11 I CA -1.485 59.824 61.300 0.016 0.000 1.133 11 I CB 0.870 38.863 38.000 -0.013 0.000 1.327 11 I HN 0.482 nan 8.210 nan 0.000 0.520 12 P HA 0.123 nan 4.420 nan 0.000 0.274 12 P C 0.494 177.530 177.300 -0.440 0.000 1.264 12 P CA -0.218 62.735 63.100 -0.244 0.000 0.795 12 P CB 1.096 32.623 31.700 -0.289 0.000 1.064 13 K N -0.777 119.092 120.400 -0.885 0.000 2.097 13 K HA 0.040 4.360 4.320 0.001 0.000 0.205 13 K C 0.758 177.054 176.600 -0.506 0.000 1.050 13 K CA 1.335 57.297 56.287 -0.541 0.000 0.938 13 K CB -0.263 32.030 32.500 -0.345 0.000 0.718 13 K HN 0.429 nan 8.250 nan 0.000 0.442 14 V N -2.969 116.468 119.914 -0.796 0.000 3.242 14 V HA 0.334 4.455 4.120 0.001 0.000 0.298 14 V C -1.129 174.758 176.094 -0.345 0.000 1.352 14 V CA -1.151 60.890 62.300 -0.431 0.000 1.052 14 V CB 1.718 33.386 31.823 -0.259 0.000 1.101 14 V HN -0.072 nan 8.190 nan 0.000 0.446 15 L N 1.846 122.997 121.223 -0.120 0.000 2.935 15 L HA 0.447 4.787 4.340 0.001 0.000 0.243 15 L C 1.164 178.062 176.870 0.047 0.000 1.313 15 L CA -0.013 54.814 54.840 -0.022 0.000 0.969 15 L CB 0.546 42.593 42.059 -0.020 0.000 1.320 15 L HN 0.932 nan 8.230 nan 0.000 0.511 16 D N 1.548 122.020 120.400 0.119 0.000 2.123 16 D HA -0.220 4.421 4.640 0.001 0.000 0.200 16 D C 1.295 177.690 176.300 0.158 0.000 0.976 16 D CA 1.776 55.879 54.000 0.171 0.000 0.831 16 D CB 0.376 41.357 40.800 0.301 0.000 0.974 16 D HN 0.651 nan 8.370 nan 0.000 0.469 17 D N -0.442 120.052 120.400 0.158 0.000 2.853 17 D HA -0.291 4.350 4.640 0.001 0.000 0.198 17 D C 1.058 177.421 176.300 0.105 0.000 1.076 17 D CA 1.533 55.599 54.000 0.111 0.000 1.019 17 D CB -2.029 38.808 40.800 0.061 0.000 1.115 17 D HN 0.400 nan 8.370 nan 0.000 0.409 18 S N -0.623 115.161 115.700 0.140 0.000 2.593 18 S HA 0.146 4.616 4.470 0.001 0.000 0.217 18 S C 0.726 175.406 174.600 0.133 0.000 0.966 18 S CA 0.581 58.860 58.200 0.131 0.000 0.914 18 S CB 0.398 63.698 63.200 0.168 0.000 0.776 18 S HN 0.440 nan 8.310 nan 0.000 0.523 19 S N 1.256 117.049 115.700 0.155 0.000 2.439 19 S HA 0.226 4.696 4.470 0.001 0.000 0.282 19 S C 0.681 175.324 174.600 0.071 0.000 1.170 19 S CA -0.622 57.638 58.200 0.100 0.000 1.054 19 S CB 0.522 63.907 63.200 0.308 0.000 0.956 19 S HN 0.357 nan 8.310 nan 0.000 0.490 20 D N 4.003 124.409 120.400 0.010 0.000 2.117 20 D HA -0.115 4.525 4.640 0.001 0.000 0.197 20 D C 1.423 177.705 176.300 -0.031 0.000 0.987 20 D CA 1.096 55.093 54.000 -0.004 0.000 0.829 20 D CB -0.138 40.650 40.800 -0.020 0.000 0.961 20 D HN 0.703 nan 8.370 nan 0.000 0.460 21 F N 0.157 119.983 119.950 -0.207 0.000 2.025 21 F HA -0.252 4.276 4.527 0.001 0.000 0.297 21 F C 2.117 177.722 175.800 -0.325 0.000 1.132 21 F CA 1.857 59.633 58.000 -0.373 0.000 1.191 21 F CB -0.505 38.098 39.000 -0.661 0.000 0.963 21 F HN 0.014 nan 8.300 nan 0.000 0.481 22 W N -0.552 120.832 121.300 0.140 0.000 2.519 22 W HA -0.054 4.607 4.660 0.001 0.000 0.266 22 W C 2.634 179.122 176.519 -0.051 0.000 1.253 22 W CA 0.784 58.164 57.345 0.057 0.000 1.274 22 W CB -0.579 28.973 29.460 0.152 0.000 1.114 22 W HN -0.106 nan 8.180 nan 0.000 0.596 23 S N 0.064 115.840 115.700 0.126 0.000 2.377 23 S HA -0.127 4.344 4.470 0.001 0.000 0.223 23 S C 1.833 176.430 174.600 -0.005 0.000 1.030 23 S CA 1.242 59.473 58.200 0.052 0.000 0.970 23 S CB -0.425 62.806 63.200 0.052 0.000 0.830 23 S HN 0.013 nan 8.310 nan 0.000 0.473 24 V N 1.919 121.807 119.914 -0.043 0.000 2.488 24 V HA -0.031 4.089 4.120 0.001 0.000 0.246 24 V C 2.140 178.185 176.094 -0.083 0.000 1.046 24 V CA 1.108 63.402 62.300 -0.011 0.000 1.053 24 V CB -0.567 31.242 31.823 -0.024 0.000 0.679 24 V HN 0.401 nan 8.190 nan 0.000 0.458 25 L N -0.250 120.836 121.223 -0.228 0.000 2.042 25 L HA -0.168 4.173 4.340 0.001 0.000 0.210 25 L C 2.369 179.184 176.870 -0.093 0.000 1.076 25 L CA 1.659 56.361 54.840 -0.230 0.000 0.749 25 L CB -0.152 41.745 42.059 -0.270 0.000 0.893 25 L HN 0.134 nan 8.230 nan 0.000 0.432 26 V N 0.009 119.882 119.914 -0.068 0.000 2.358 26 V HA -0.249 3.871 4.120 0.001 0.000 0.246 26 V C 2.376 178.389 176.094 -0.135 0.000 1.047 26 V CA 2.005 64.199 62.300 -0.176 0.000 1.035 26 V CB -0.492 31.078 31.823 -0.420 0.000 0.658 26 V HN 0.510 nan 8.190 nan 0.000 0.452 27 E N 0.401 120.548 120.200 -0.088 0.000 2.070 27 E HA -0.226 4.125 4.350 0.001 0.000 0.197 27 E C 2.287 178.788 176.600 -0.165 0.000 1.004 27 E CA 1.497 57.898 56.400 0.002 0.000 0.805 27 E CB -0.558 29.251 29.700 0.182 0.000 0.744 27 E HN 0.646 nan 8.360 nan 0.000 0.451 28 G N 0.998 109.414 108.800 -0.639 0.000 2.408 28 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 28 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 28 G C 1.700 176.347 174.900 -0.422 0.000 1.150 28 G CA 0.821 45.150 45.100 -1.285 0.000 0.776 28 G HN 0.349 nan 8.290 nan 0.000 0.542 29 A N 0.546 123.262 122.820 -0.173 0.000 1.877 29 A HA -0.076 4.245 4.320 0.001 0.000 0.216 29 A C 2.313 179.922 177.584 0.042 0.000 1.186 29 A CA 1.832 53.856 52.037 -0.022 0.000 0.620 29 A CB -0.432 18.672 19.000 0.174 0.000 0.822 29 A HN 0.438 nan 8.150 nan 0.000 0.443 30 Q N -1.585 118.293 119.800 0.131 0.000 2.224 30 Q HA -0.149 4.192 4.340 0.001 0.000 0.203 30 Q C 2.029 178.080 176.000 0.085 0.000 0.970 30 Q CA 1.589 57.487 55.803 0.159 0.000 0.865 30 Q CB -0.250 28.580 28.738 0.154 0.000 0.922 30 Q HN 0.810 nan 8.270 nan 0.000 0.445 31 M N 0.094 119.728 119.600 0.058 0.000 2.193 31 M HA 0.014 4.495 4.480 0.001 0.000 0.265 31 M C 2.046 178.388 176.300 0.069 0.000 1.071 31 M CA 1.636 57.021 55.300 0.141 0.000 1.140 31 M CB -0.148 32.641 32.600 0.316 0.000 1.369 31 M HN 0.083 nan 8.290 nan 0.000 0.423 32 A N 0.548 123.276 122.820 -0.153 0.000 1.908 32 A HA -0.059 4.262 4.320 0.001 0.000 0.218 32 A C 2.421 179.970 177.584 -0.058 0.000 1.181 32 A CA 2.220 53.989 52.037 -0.445 0.000 0.627 32 A CB -1.558 16.893 19.000 -0.915 0.000 0.818 32 A HN 0.709 nan 8.150 nan 0.000 0.445 33 A N 0.028 122.837 122.820 -0.019 0.000 1.908 33 A HA -0.207 4.114 4.320 0.001 0.000 0.218 33 A C 2.115 179.737 177.584 0.064 0.000 1.181 33 A CA 2.239 54.305 52.037 0.048 0.000 0.627 33 A CB -0.496 18.532 19.000 0.046 0.000 0.818 33 A HN 0.673 nan 8.150 nan 0.000 0.445 34 K N 0.013 120.442 120.400 0.047 0.000 1.985 34 K HA -0.252 4.068 4.320 0.001 0.000 0.210 34 K C 2.019 178.621 176.600 0.002 0.000 1.047 34 K CA 1.981 58.292 56.287 0.041 0.000 0.932 34 K CB -0.310 32.224 32.500 0.056 0.000 0.716 34 K HN 0.346 nan 8.250 nan 0.000 0.439 35 E N 0.022 120.194 120.200 -0.047 0.000 2.114 35 E HA -0.232 4.119 4.350 0.001 0.000 0.199 35 E C 1.138 177.540 176.600 -0.330 0.000 1.008 35 E CA 1.880 58.152 56.400 -0.213 0.000 0.810 35 E CB -0.280 29.238 29.700 -0.304 0.000 0.739 35 E HN 0.623 nan 8.360 nan 0.000 0.456 36 Y N -0.257 120.041 120.300 -0.003 0.000 2.485 36 Y HA 0.335 4.885 4.550 0.000 0.000 0.260 36 Y C -0.212 175.709 175.900 0.035 0.000 1.173 36 Y CA 0.259 58.366 58.100 0.012 0.000 1.252 36 Y CB 0.445 38.896 38.460 -0.014 0.000 1.123 36 Y HN -0.035 nan 8.280 nan 0.000 0.524 37 E N 0.399 120.679 120.200 0.133 0.000 2.358 37 E HA -0.203 4.147 4.350 0.001 0.000 0.246 37 E C -0.844 175.829 176.600 0.121 0.000 1.127 37 E CA 0.246 56.707 56.400 0.102 0.000 0.726 37 E CB -1.584 28.168 29.700 0.087 0.000 1.272 37 E HN 0.417 nan 8.360 nan 0.000 0.390 38 I N 0.565 121.210 120.570 0.124 0.000 2.460 38 I HA 0.211 4.381 4.170 0.001 0.000 0.298 38 I C 0.515 176.693 176.117 0.102 0.000 0.989 38 I CA -0.725 60.654 61.300 0.132 0.000 1.173 38 I CB 1.391 39.451 38.000 0.099 0.000 1.338 38 I HN -0.070 nan 8.210 nan 0.000 0.456 39 K N 6.349 126.825 120.400 0.128 0.000 2.273 39 K HA 0.353 4.674 4.320 0.001 0.000 0.287 39 K C -1.414 175.284 176.600 0.163 0.000 1.089 39 K CA -0.560 55.804 56.287 0.128 0.000 0.909 39 K CB 0.656 33.230 32.500 0.123 0.000 1.123 39 K HN 0.339 nan 8.250 nan 0.000 0.473 40 L N 4.238 125.501 121.223 0.067 0.000 2.343 40 L HA 0.358 4.699 4.340 0.001 0.000 0.278 40 L C -0.796 175.995 176.870 -0.131 0.000 0.996 40 L CA -0.143 54.650 54.840 -0.078 0.000 0.831 40 L CB 1.526 43.496 42.059 -0.147 0.000 1.232 40 L HN 0.531 nan 8.230 nan 0.000 0.413 41 E N 3.510 123.615 120.200 -0.158 0.000 2.222 41 E HA 0.494 4.845 4.350 0.001 0.000 0.272 41 E C -1.465 174.853 176.600 -0.469 0.000 0.982 41 E CA -0.548 55.773 56.400 -0.132 0.000 0.842 41 E CB 1.510 31.260 29.700 0.083 0.000 1.144 41 E HN 0.446 nan 8.360 nan 0.000 0.397 42 F N 1.602 121.575 119.950 0.039 0.000 2.495 42 F HA 0.508 5.035 4.527 0.001 0.000 0.327 42 F C 0.050 175.855 175.800 0.008 0.000 1.103 42 F CA -0.620 57.390 58.000 0.017 0.000 0.949 42 F CB 1.370 40.383 39.000 0.022 0.000 1.142 42 F HN 0.156 nan 8.300 nan 0.000 0.457 43 M N 2.834 122.529 119.600 0.158 0.000 2.271 43 M HA 0.750 5.231 4.480 0.001 0.000 0.285 43 M C -1.414 174.912 176.300 0.043 0.000 1.059 43 M CA -0.290 55.055 55.300 0.075 0.000 0.940 43 M CB 2.250 34.865 32.600 0.026 0.000 1.636 43 M HN 0.756 nan 8.290 nan 0.000 0.460 44 A N 4.409 127.236 122.820 0.013 0.000 2.594 44 A HA 0.988 5.308 4.320 0.001 0.000 0.295 44 A C -3.038 174.518 177.584 -0.046 0.000 1.071 44 A CA -1.101 50.912 52.037 -0.041 0.000 0.685 44 A CB 1.432 20.377 19.000 -0.092 0.000 1.285 44 A HN 0.487 nan 8.150 nan 0.000 0.405 45 P HA 0.269 nan 4.420 nan 0.000 0.282 45 P C 0.147 177.413 177.300 -0.057 0.000 1.286 45 P CA 0.057 63.125 63.100 -0.053 0.000 0.777 45 P CB 0.760 32.426 31.700 -0.056 0.000 1.184 46 E N -0.940 119.233 120.200 -0.044 0.000 2.340 46 E HA 0.034 4.385 4.350 0.001 0.000 0.194 46 E C 0.070 176.643 176.600 -0.045 0.000 0.996 46 E CA 0.608 56.988 56.400 -0.033 0.000 0.869 46 E CB 0.251 29.942 29.700 -0.015 0.000 0.835 46 E HN 0.392 nan 8.360 nan 0.000 0.493 47 K N 0.368 120.733 120.400 -0.059 0.000 2.316 47 K HA 0.232 4.553 4.320 0.001 0.000 0.251 47 K C 0.203 176.756 176.600 -0.078 0.000 0.934 47 K CA -0.341 55.902 56.287 -0.074 0.000 0.802 47 K CB 2.043 34.507 32.500 -0.060 0.000 1.171 47 K HN -0.134 nan 8.250 nan 0.000 0.426 48 E N 1.686 121.833 120.200 -0.089 0.000 2.130 48 E HA -0.240 4.111 4.350 0.001 0.000 0.196 48 E C 1.216 177.829 176.600 0.021 0.000 0.998 48 E CA 1.517 57.897 56.400 -0.034 0.000 0.806 48 E CB 0.313 30.026 29.700 0.021 0.000 0.738 48 E HN 0.546 nan 8.360 nan 0.000 0.459 49 E N 0.684 120.893 120.200 0.014 0.000 2.479 49 E HA -0.081 4.269 4.350 0.001 0.000 0.193 49 E C -0.014 176.607 176.600 0.034 0.000 1.049 49 E CA 0.273 56.703 56.400 0.050 0.000 0.870 49 E CB 0.124 29.844 29.700 0.033 0.000 0.944 49 E HN -0.039 nan 8.360 nan 0.000 0.492 50 D N 1.491 121.882 120.400 -0.015 0.000 2.608 50 D HA -0.029 4.612 4.640 0.001 0.000 0.224 50 D C 0.655 176.910 176.300 -0.075 0.000 1.123 50 D CA -0.490 53.462 54.000 -0.080 0.000 1.030 50 D CB -0.454 40.298 40.800 -0.081 0.000 1.093 50 D HN 0.273 nan 8.370 nan 0.000 0.497 51 Y N 0.600 120.890 120.300 -0.016 0.000 2.509 51 Y HA 0.066 4.617 4.550 0.001 0.000 0.293 51 Y C 1.402 177.294 175.900 -0.013 0.000 1.133 51 Y CA 0.493 58.587 58.100 -0.010 0.000 1.283 51 Y CB -0.369 38.092 38.460 0.001 0.000 1.001 51 Y HN 0.200 nan 8.280 nan 0.000 0.555 52 L N -0.574 120.362 121.223 -0.480 0.000 2.179 52 L HA -0.071 4.270 4.340 0.001 0.000 0.208 52 L C 2.307 179.106 176.870 -0.117 0.000 1.096 52 L CA 0.482 55.135 54.840 -0.311 0.000 0.779 52 L CB -0.260 41.553 42.059 -0.409 0.000 0.922 52 L HN 0.178 nan 8.230 nan 0.000 0.443 53 V N -0.555 119.288 119.914 -0.117 0.000 2.453 53 V HA -0.271 3.849 4.120 0.001 0.000 0.247 53 V C 2.368 178.444 176.094 -0.031 0.000 1.048 53 V CA 1.468 63.730 62.300 -0.064 0.000 1.049 53 V CB -0.297 31.485 31.823 -0.067 0.000 0.672 53 V HN 0.478 nan 8.190 nan 0.000 0.457 54 Q N 0.084 119.877 119.800 -0.013 0.000 2.084 54 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 54 Q C 2.158 178.171 176.000 0.022 0.000 0.978 54 Q CA 1.874 57.683 55.803 0.011 0.000 0.844 54 Q CB -0.058 28.704 28.738 0.039 0.000 0.898 54 Q HN 0.638 nan 8.270 nan 0.000 0.426 55 N N 0.618 119.347 118.700 0.048 0.000 2.104 55 N HA -0.167 4.573 4.740 0.001 0.000 0.190 55 N C 1.368 176.883 175.510 0.008 0.000 1.024 55 N CA 1.391 54.466 53.050 0.042 0.000 0.853 55 N CB -0.154 38.385 38.487 0.087 0.000 1.008 55 N HN 0.352 nan 8.380 nan 0.000 0.424 56 E N 0.406 120.604 120.200 -0.004 0.000 2.077 56 E HA -0.082 4.268 4.350 0.001 0.000 0.193 56 E C 1.978 178.571 176.600 -0.013 0.000 0.989 56 E CA 0.581 56.974 56.400 -0.012 0.000 0.800 56 E CB -0.144 29.545 29.700 -0.019 0.000 0.746 56 E HN 0.310 nan 8.360 nan 0.000 0.452 57 L N 0.709 121.925 121.223 -0.012 0.000 2.046 57 L HA -0.196 4.145 4.340 0.001 0.000 0.208 57 L C 2.486 179.345 176.870 -0.018 0.000 1.077 57 L CA 0.950 55.782 54.840 -0.013 0.000 0.747 57 L CB -0.411 41.640 42.059 -0.013 0.000 0.896 57 L HN 0.170 nan 8.230 nan 0.000 0.432 58 I N -0.140 120.420 120.570 -0.018 0.000 2.163 58 I HA -0.309 3.862 4.170 0.001 0.000 0.243 58 I C 2.475 178.572 176.117 -0.034 0.000 1.085 58 I CA 1.481 62.764 61.300 -0.028 0.000 1.347 58 I CB -0.320 37.665 38.000 -0.025 0.000 1.044 58 I HN 0.279 nan 8.210 nan 0.000 0.408 59 E N 0.569 120.753 120.200 -0.028 0.000 2.110 59 E HA -0.250 4.101 4.350 0.001 0.000 0.193 59 E C 2.077 178.663 176.600 -0.023 0.000 0.988 59 E CA 1.260 57.643 56.400 -0.029 0.000 0.804 59 E CB -0.128 29.558 29.700 -0.024 0.000 0.745 59 E HN 0.543 nan 8.360 nan 0.000 0.458 60 E N 0.603 120.793 120.200 -0.017 0.000 2.110 60 E HA -0.167 4.183 4.350 0.001 0.000 0.193 60 E C 2.012 178.605 176.600 -0.012 0.000 0.988 60 E CA 0.933 57.327 56.400 -0.009 0.000 0.804 60 E CB -0.078 29.620 29.700 -0.004 0.000 0.745 60 E HN 0.232 nan 8.360 nan 0.000 0.458 61 A N 0.913 123.716 122.820 -0.028 0.000 1.930 61 A HA -0.121 4.200 4.320 0.001 0.000 0.217 61 A C 2.135 179.685 177.584 -0.057 0.000 1.175 61 A CA 0.789 52.796 52.037 -0.050 0.000 0.627 61 A CB -0.412 18.542 19.000 -0.077 0.000 0.815 61 A HN 0.141 nan 8.150 nan 0.000 0.443 62 I N -0.313 120.229 120.570 -0.048 0.000 2.226 62 I HA -0.251 3.919 4.170 0.001 0.000 0.245 62 I C 2.262 178.365 176.117 -0.024 0.000 1.100 62 I CA 1.263 62.536 61.300 -0.046 0.000 1.374 62 I CB -0.159 37.814 38.000 -0.045 0.000 1.057 62 I HN 0.273 nan 8.210 nan 0.000 0.413 63 K N 0.816 121.210 120.400 -0.011 0.000 2.097 63 K HA -0.091 4.229 4.320 0.001 0.000 0.205 63 K C 1.958 178.577 176.600 0.030 0.000 1.050 63 K CA 0.936 57.227 56.287 0.006 0.000 0.938 63 K CB -0.363 32.140 32.500 0.005 0.000 0.718 63 K HN 0.359 nan 8.250 nan 0.000 0.442 64 R N 1.623 122.152 120.500 0.048 0.000 2.355 64 R HA -0.074 4.267 4.340 0.001 0.000 0.219 64 R C -0.121 176.281 176.300 0.170 0.000 1.107 64 R CA 0.370 56.545 56.100 0.126 0.000 1.021 64 R CB -0.497 29.915 30.300 0.186 0.000 0.852 64 R HN 0.194 nan 8.270 nan 0.000 0.475 65 K N 0.581 121.020 120.400 0.064 0.000 4.418 65 K HA -0.162 4.159 4.320 0.001 0.000 0.285 65 K C -2.345 174.289 176.600 0.056 0.000 0.874 65 K CA 0.122 56.436 56.287 0.046 0.000 0.844 65 K CB -0.918 31.620 32.500 0.064 0.000 1.691 65 K HN 0.277 nan 8.250 nan 0.000 0.433 66 P HA 0.101 nan 4.420 nan 0.000 0.279 66 P C -0.070 177.155 177.300 -0.126 0.000 1.276 66 P CA -0.315 62.552 63.100 -0.388 0.000 0.801 66 P CB 0.702 31.974 31.700 -0.713 0.000 1.127 67 D N -1.241 119.115 120.400 -0.073 0.000 2.213 67 D HA 0.033 4.673 4.640 0.001 0.000 0.205 67 D C 0.681 176.926 176.300 -0.092 0.000 0.961 67 D CA 1.192 55.182 54.000 -0.016 0.000 0.853 67 D CB 0.266 41.130 40.800 0.107 0.000 0.967 67 D HN 0.256 nan 8.370 nan 0.000 0.496 68 V N -1.707 118.115 119.914 -0.155 0.000 3.049 68 V HA 0.579 4.700 4.120 0.001 0.000 0.309 68 V C -0.834 175.144 176.094 -0.192 0.000 1.148 68 V CA -1.059 61.145 62.300 -0.159 0.000 0.990 68 V CB 2.808 34.533 31.823 -0.164 0.000 1.039 68 V HN -0.169 nan 8.190 nan 0.000 0.430 69 I N 3.509 123.989 120.570 -0.150 0.000 2.466 69 I HA 0.529 4.700 4.170 0.001 0.000 0.289 69 I C -1.265 174.791 176.117 -0.101 0.000 1.026 69 I CA -0.650 60.566 61.300 -0.141 0.000 1.078 69 I CB 2.014 39.948 38.000 -0.110 0.000 1.249 69 I HN 0.528 nan 8.210 nan 0.000 0.429 70 L N 7.314 128.480 121.223 -0.094 0.000 2.296 70 L HA 0.588 4.928 4.340 0.001 0.000 0.286 70 L C -0.729 176.142 176.870 0.003 0.000 1.023 70 L CA -0.442 54.374 54.840 -0.040 0.000 0.812 70 L CB 1.438 43.477 42.059 -0.034 0.000 1.223 70 L HN 0.369 nan 8.230 nan 0.000 0.421 71 L N 3.064 124.308 121.223 0.036 0.000 2.410 71 L HA 0.906 5.247 4.340 0.001 0.000 0.270 71 L C -0.683 176.250 176.870 0.105 0.000 0.983 71 L CA -0.532 54.338 54.840 0.049 0.000 0.822 71 L CB 1.895 43.968 42.059 0.024 0.000 1.285 71 L HN 0.650 nan 8.230 nan 0.000 0.409 72 A N 4.581 127.479 122.820 0.130 0.000 2.253 72 A HA 0.817 5.137 4.320 0.001 0.000 0.316 72 A C 0.046 177.715 177.584 0.142 0.000 1.327 72 A CA -0.065 52.094 52.037 0.203 0.000 0.917 72 A CB 0.365 19.583 19.000 0.364 0.000 1.162 72 A HN 1.146 nan 8.150 nan 0.000 0.535 73 A N 2.422 125.326 122.820 0.140 0.000 2.451 73 A HA 0.516 4.836 4.320 0.001 0.000 0.266 73 A C 1.401 179.059 177.584 0.123 0.000 1.119 73 A CA 0.240 52.342 52.037 0.109 0.000 0.786 73 A CB -0.001 19.059 19.000 0.100 0.000 1.061 73 A HN 1.829 nan 8.150 nan 0.000 0.503 74 A N 2.094 124.979 122.820 0.107 0.000 1.972 74 A HA -0.013 4.308 4.320 0.001 0.000 0.219 74 A C 0.918 178.571 177.584 0.115 0.000 1.169 74 A CA 1.674 53.786 52.037 0.125 0.000 0.635 74 A CB -0.021 19.066 19.000 0.146 0.000 0.810 74 A HN 0.787 nan 8.150 nan 0.000 0.446 75 D N -2.725 117.714 120.400 0.065 0.000 2.696 75 D HA 0.252 4.893 4.640 0.001 0.000 0.251 75 D C 0.056 176.367 176.300 0.019 0.000 1.188 75 D CA -0.660 53.330 54.000 -0.017 0.000 0.876 75 D CB 0.974 41.614 40.800 -0.267 0.000 1.334 75 D HN 0.120 nan 8.370 nan 0.000 0.540 76 Y N 3.766 124.014 120.300 -0.086 0.000 2.193 76 Y HA -0.169 4.382 4.550 0.001 0.000 0.285 76 Y C 1.511 177.355 175.900 -0.093 0.000 1.166 76 Y CA 2.058 60.115 58.100 -0.071 0.000 1.181 76 Y CB 0.434 38.848 38.460 -0.077 0.000 0.976 76 Y HN 0.514 nan 8.280 nan 0.000 0.520 77 E N -1.346 118.760 120.200 -0.157 0.000 2.389 77 E HA 0.026 4.377 4.350 0.001 0.000 0.199 77 E C 1.732 178.220 176.600 -0.187 0.000 0.978 77 E CA 0.236 56.482 56.400 -0.257 0.000 0.912 77 E CB 0.315 29.901 29.700 -0.189 0.000 0.907 77 E HN 0.370 nan 8.360 nan 0.000 0.494 78 K N -0.565 119.690 120.400 -0.242 0.000 2.335 78 K HA 0.124 4.445 4.320 0.001 0.000 0.195 78 K C 1.805 178.323 176.600 -0.136 0.000 1.058 78 K CA 0.537 56.652 56.287 -0.287 0.000 0.988 78 K CB 0.449 32.510 32.500 -0.732 0.000 0.880 78 K HN -0.098 nan 8.250 nan 0.000 0.513 79 T N 0.922 115.419 114.554 -0.095 0.000 2.778 79 T HA -0.228 4.122 4.350 0.001 0.000 0.269 79 T C 1.413 176.143 174.700 0.050 0.000 1.050 79 T CA 1.353 63.464 62.100 0.019 0.000 1.137 79 T CB -0.344 68.546 68.868 0.035 0.000 0.860 79 T HN 0.331 nan 8.240 nan 0.000 0.468 80 Y N 2.017 122.265 120.300 -0.087 0.000 2.497 80 Y HA -0.117 4.433 4.550 0.001 0.000 0.292 80 Y C 1.660 177.528 175.900 -0.054 0.000 1.137 80 Y CA 0.746 58.801 58.100 -0.075 0.000 1.285 80 Y CB -0.308 38.089 38.460 -0.106 0.000 0.991 80 Y HN 0.145 nan 8.280 nan 0.000 0.556 81 D N 0.462 120.873 120.400 0.018 0.000 2.218 81 D HA -0.157 4.483 4.640 0.001 0.000 0.204 81 D C 1.907 178.130 176.300 -0.129 0.000 0.976 81 D CA 1.401 55.372 54.000 -0.049 0.000 0.853 81 D CB -0.072 40.747 40.800 0.032 0.000 0.939 81 D HN 0.572 nan 8.370 nan 0.000 0.481 82 A N 0.231 122.988 122.820 -0.104 0.000 2.013 82 A HA 0.428 4.748 4.320 0.001 0.000 0.204 82 A C 2.057 179.555 177.584 -0.143 0.000 1.262 82 A CA 0.707 52.685 52.037 -0.098 0.000 0.800 82 A CB -0.015 18.966 19.000 -0.031 0.000 0.909 82 A HN 0.140 nan 8.150 nan 0.000 0.472 83 A N 1.266 124.000 122.820 -0.144 0.000 2.209 83 A HA -0.014 4.307 4.320 0.001 0.000 0.212 83 A C 1.841 179.284 177.584 -0.235 0.000 1.158 83 A CA 1.316 53.274 52.037 -0.131 0.000 0.742 83 A CB -0.604 18.369 19.000 -0.045 0.000 0.790 83 A HN 0.654 nan 8.150 nan 0.000 0.472 84 K N -0.210 119.897 120.400 -0.487 0.000 2.362 84 K HA -0.073 4.247 4.320 0.001 0.000 0.200 84 K C 0.744 177.176 176.600 -0.279 0.000 1.046 84 K CA 1.309 57.246 56.287 -0.584 0.000 0.952 84 K CB -0.004 31.871 32.500 -1.042 0.000 0.753 84 K HN 0.338 nan 8.250 nan 0.000 0.466 85 E N 1.044 121.119 120.200 -0.207 0.000 2.447 85 E HA 0.067 4.417 4.350 0.001 0.000 0.195 85 E C 1.933 178.476 176.600 -0.094 0.000 1.028 85 E CA 0.205 56.528 56.400 -0.128 0.000 0.876 85 E CB -0.058 29.577 29.700 -0.108 0.000 0.885 85 E HN 0.391 nan 8.360 nan 0.000 0.500 86 I N 1.668 122.181 120.570 -0.095 0.000 2.151 86 I HA -0.338 3.832 4.170 0.001 0.000 0.243 86 I C 2.658 178.740 176.117 -0.058 0.000 1.080 86 I CA 1.534 62.791 61.300 -0.071 0.000 1.339 86 I CB -0.267 37.693 38.000 -0.067 0.000 1.039 86 I HN 0.035 nan 8.210 nan 0.000 0.409 87 K N 0.990 121.358 120.400 -0.054 0.000 2.025 87 K HA -0.206 4.115 4.320 0.001 0.000 0.207 87 K C 1.438 178.018 176.600 -0.033 0.000 1.049 87 K CA 1.970 58.234 56.287 -0.038 0.000 0.933 87 K CB -0.066 32.418 32.500 -0.027 0.000 0.714 87 K HN 0.164 nan 8.250 nan 0.000 0.438 88 D N 0.206 120.584 120.400 -0.037 0.000 2.392 88 D HA -0.069 4.572 4.640 0.001 0.000 0.228 88 D C 0.970 177.251 176.300 -0.031 0.000 1.003 88 D CA 0.742 54.723 54.000 -0.031 0.000 0.917 88 D CB 0.168 40.948 40.800 -0.034 0.000 0.890 88 D HN 0.357 nan 8.370 nan 0.000 0.532 89 A N -0.574 122.224 122.820 -0.036 0.000 2.275 89 A HA 0.478 4.799 4.320 0.001 0.000 0.212 89 A C 1.815 179.385 177.584 -0.024 0.000 1.201 89 A CA 0.675 52.694 52.037 -0.030 0.000 0.843 89 A CB -0.154 18.825 19.000 -0.035 0.000 0.873 89 A HN 0.205 nan 8.150 nan 0.000 0.492 90 G N -0.876 107.910 108.800 -0.024 0.000 2.157 90 G HA2 -0.215 3.746 3.960 0.001 0.000 0.248 90 G HA3 -0.215 3.746 3.960 0.001 0.000 0.248 90 G C 0.040 174.925 174.900 -0.024 0.000 0.979 90 G CA 0.292 45.382 45.100 -0.017 0.000 0.650 90 G HN 0.489 nan 8.290 nan 0.000 0.529 91 I N 0.882 121.430 120.570 -0.038 0.000 2.392 91 I HA 0.384 4.554 4.170 0.001 0.000 0.295 91 I C 0.239 176.321 176.117 -0.057 0.000 0.985 91 I CA -1.162 60.106 61.300 -0.053 0.000 1.221 91 I CB 1.331 39.290 38.000 -0.069 0.000 1.366 91 I HN -0.227 nan 8.210 nan 0.000 0.467 92 K N 5.329 125.688 120.400 -0.069 0.000 2.368 92 K HA 0.311 4.632 4.320 0.001 0.000 0.282 92 K C -0.727 175.827 176.600 -0.077 0.000 1.035 92 K CA -0.492 55.750 56.287 -0.075 0.000 0.973 92 K CB 0.944 33.386 32.500 -0.098 0.000 0.957 92 K HN 0.321 nan 8.250 nan 0.000 0.474 93 L N 5.290 126.477 121.223 -0.061 0.000 2.298 93 L HA 0.390 4.731 4.340 0.001 0.000 0.284 93 L C -0.985 175.859 176.870 -0.043 0.000 1.013 93 L CA -0.444 54.366 54.840 -0.050 0.000 0.824 93 L CB 0.726 42.765 42.059 -0.033 0.000 1.221 93 L HN 0.370 nan 8.230 nan 0.000 0.418 94 I N 6.354 126.898 120.570 -0.044 0.000 2.336 94 I HA 0.318 4.488 4.170 0.001 0.000 0.292 94 I C -0.091 176.028 176.117 0.003 0.000 0.991 94 I CA -0.641 60.642 61.300 -0.029 0.000 1.227 94 I CB 1.550 39.524 38.000 -0.043 0.000 1.366 94 I HN 0.226 nan 8.210 nan 0.000 0.466 95 V N 7.548 127.476 119.914 0.022 0.000 2.432 95 V HA 0.395 4.515 4.120 0.001 0.000 0.275 95 V C 0.299 176.441 176.094 0.079 0.000 1.043 95 V CA -0.492 61.842 62.300 0.056 0.000 0.925 95 V CB 1.550 33.409 31.823 0.060 0.000 0.985 95 V HN 0.571 nan 8.190 nan 0.000 0.466 96 I N 1.242 121.885 120.570 0.122 0.000 2.441 96 I HA 0.675 4.846 4.170 0.001 0.000 0.295 96 I C 0.689 176.949 176.117 0.239 0.000 0.994 96 I CA -0.513 60.884 61.300 0.162 0.000 1.144 96 I CB 1.586 39.694 38.000 0.180 0.000 1.314 96 I HN 0.650 nan 8.210 nan 0.000 0.445 97 D N 2.892 123.431 120.400 0.232 0.000 3.877 97 D HA -0.300 4.341 4.640 0.001 0.000 0.210 97 D C 0.229 176.654 176.300 0.208 0.000 1.449 97 D CA 2.354 56.508 54.000 0.258 0.000 2.322 97 D CB -0.724 40.321 40.800 0.407 0.000 1.269 97 D HN 0.814 nan 8.370 nan 0.000 0.404 98 S N -0.623 115.212 115.700 0.225 0.000 2.736 98 S HA 0.660 5.130 4.470 0.001 0.000 0.285 98 S C -0.125 174.579 174.600 0.174 0.000 1.163 98 S CA -0.203 58.114 58.200 0.196 0.000 1.025 98 S CB 1.196 64.538 63.200 0.237 0.000 1.030 98 S HN 0.666 nan 8.310 nan 0.000 0.486 99 G N 3.127 112.026 108.800 0.164 0.000 2.537 99 G HA2 0.685 4.646 3.960 0.001 0.000 0.297 99 G HA3 0.685 4.646 3.960 0.001 0.000 0.297 99 G C -0.614 174.392 174.900 0.177 0.000 1.310 99 G CA -0.678 44.512 45.100 0.150 0.000 1.027 99 G HN 0.624 nan 8.290 nan 0.000 0.505 100 M N -0.871 118.779 119.600 0.084 0.000 2.724 100 M HA 0.360 4.841 4.480 0.001 0.000 0.310 100 M C 1.256 177.345 176.300 -0.351 0.000 1.217 100 M CA -0.770 54.469 55.300 -0.101 0.000 0.894 100 M CB 2.721 35.273 32.600 -0.081 0.000 1.719 100 M HN 0.612 nan 8.290 nan 0.000 0.479 101 K N 0.642 120.449 120.400 -0.987 0.000 2.147 101 K HA -0.099 4.222 4.320 0.001 0.000 0.205 101 K C -0.108 176.251 176.600 -0.403 0.000 1.049 101 K CA 1.451 57.213 56.287 -0.875 0.000 0.936 101 K CB 0.294 32.185 32.500 -1.014 0.000 0.722 101 K HN 0.540 nan 8.250 nan 0.000 0.446 102 Q N 1.187 120.748 119.800 -0.398 0.000 2.267 102 Q HA 0.098 4.438 4.340 0.001 0.000 0.255 102 Q C -1.092 174.824 176.000 -0.140 0.000 0.923 102 Q CA -0.144 55.450 55.803 -0.347 0.000 0.925 102 Q CB 1.642 29.947 28.738 -0.723 0.000 1.195 102 Q HN -0.008 nan 8.270 nan 0.000 0.417 103 D N 2.625 122.968 120.400 -0.095 0.000 2.517 103 D HA 0.147 4.787 4.640 0.001 0.000 0.220 103 D C 0.025 176.331 176.300 0.010 0.000 1.158 103 D CA 0.093 54.074 54.000 -0.031 0.000 0.992 103 D CB 0.055 40.839 40.800 -0.028 0.000 1.058 103 D HN 0.644 nan 8.370 nan 0.000 0.516 104 I N -1.075 119.516 120.570 0.035 0.000 4.526 104 I HA 0.448 4.619 4.170 0.001 0.000 0.330 104 I C 0.850 176.983 176.117 0.027 0.000 1.323 104 I CA -0.596 60.734 61.300 0.051 0.000 1.218 104 I CB 0.355 38.418 38.000 0.104 0.000 1.233 104 I HN 0.049 nan 8.210 nan 0.000 0.430 105 A N 2.099 124.932 122.820 0.022 0.000 2.531 105 A HA 0.061 4.381 4.320 0.001 0.000 0.236 105 A C 0.768 178.347 177.584 -0.007 0.000 1.062 105 A CA 0.420 52.462 52.037 0.007 0.000 0.760 105 A CB 0.049 19.057 19.000 0.013 0.000 0.995 105 A HN 0.404 nan 8.150 nan 0.000 0.501 106 D N 0.152 120.539 120.400 -0.022 0.000 2.137 106 D HA 0.047 4.688 4.640 0.001 0.000 0.202 106 D C 0.471 176.742 176.300 -0.047 0.000 0.970 106 D CA 1.520 55.498 54.000 -0.036 0.000 0.837 106 D CB 0.035 40.806 40.800 -0.050 0.000 0.981 106 D HN 0.549 nan 8.370 nan 0.000 0.475 107 I N -0.389 120.154 120.570 -0.045 0.000 2.686 107 I HA 0.264 4.434 4.170 0.001 0.000 0.295 107 I C -1.278 174.830 176.117 -0.015 0.000 1.114 107 I CA -0.369 60.904 61.300 -0.044 0.000 1.038 107 I CB 2.594 40.550 38.000 -0.074 0.000 1.238 107 I HN -0.360 nan 8.210 nan 0.000 0.420 108 T N 6.535 121.089 114.554 0.000 0.000 2.758 108 T HA 0.554 4.905 4.350 0.001 0.000 0.285 108 T C -0.728 173.990 174.700 0.030 0.000 0.981 108 T CA -0.389 61.727 62.100 0.026 0.000 0.965 108 T CB 1.050 69.942 68.868 0.039 0.000 0.927 108 T HN 0.389 nan 8.240 nan 0.000 0.448 109 V N 3.017 122.957 119.914 0.044 0.000 2.328 109 V HA 0.842 4.963 4.120 0.001 0.000 0.278 109 V C 0.184 176.326 176.094 0.080 0.000 1.021 109 V CA -0.593 61.738 62.300 0.052 0.000 0.838 109 V CB 0.427 32.278 31.823 0.046 0.000 0.999 109 V HN 1.101 nan 8.190 nan 0.000 0.447 110 A N 3.385 126.251 122.820 0.076 0.000 2.609 110 A HA 0.815 5.136 4.320 0.001 0.000 0.291 110 A C -0.145 177.486 177.584 0.078 0.000 1.096 110 A CA -0.672 51.421 52.037 0.094 0.000 0.684 110 A CB 1.384 20.439 19.000 0.092 0.000 1.282 110 A HN 0.576 nan 8.150 nan 0.000 0.412 111 T N 1.165 115.769 114.554 0.083 0.000 2.926 111 T HA 0.206 4.557 4.350 0.001 0.000 0.307 111 T C -0.029 174.697 174.700 0.044 0.000 1.059 111 T CA 0.314 62.449 62.100 0.058 0.000 1.122 111 T CB 0.254 69.151 68.868 0.049 0.000 0.972 111 T HN 0.558 nan 8.240 nan 0.000 0.545 112 D N 1.779 122.199 120.400 0.034 0.000 2.348 112 D HA 0.032 4.672 4.640 0.001 0.000 0.259 112 D C 0.823 177.135 176.300 0.020 0.000 1.296 112 D CA 0.009 54.024 54.000 0.026 0.000 0.931 112 D CB 0.105 40.918 40.800 0.021 0.000 1.067 112 D HN 0.324 nan 8.370 nan 0.000 0.503 113 N N 3.747 122.460 118.700 0.020 0.000 2.333 113 N HA -0.023 4.718 4.740 0.001 0.000 0.178 113 N C 1.868 177.385 175.510 0.011 0.000 1.018 113 N CA 0.252 53.313 53.050 0.018 0.000 0.882 113 N CB 0.332 38.836 38.487 0.028 0.000 0.984 113 N HN 0.527 nan 8.380 nan 0.000 0.434 114 I N 1.301 121.874 120.570 0.005 0.000 2.099 114 I HA -0.313 3.857 4.170 0.001 0.000 0.239 114 I C 2.590 178.709 176.117 0.003 0.000 1.066 114 I CA 1.314 62.614 61.300 -0.001 0.000 1.324 114 I CB -0.438 37.559 38.000 -0.005 0.000 1.037 114 I HN 0.068 nan 8.210 nan 0.000 0.401 115 Q N 1.251 121.054 119.800 0.005 0.000 2.077 115 Q HA -0.216 4.125 4.340 0.001 0.000 0.206 115 Q C 2.169 178.172 176.000 0.004 0.000 0.989 115 Q CA 2.530 58.336 55.803 0.005 0.000 0.853 115 Q CB -0.476 28.267 28.738 0.008 0.000 0.907 115 Q HN 0.521 nan 8.270 nan 0.000 0.418 116 A N -0.428 122.396 122.820 0.005 0.000 1.865 116 A HA -0.124 4.197 4.320 0.001 0.000 0.217 116 A C 2.326 179.912 177.584 0.003 0.000 1.191 116 A CA 1.957 53.995 52.037 0.002 0.000 0.623 116 A CB -1.517 17.483 19.000 -0.000 0.000 0.826 116 A HN 0.562 nan 8.150 nan 0.000 0.444 117 G N -0.280 108.525 108.800 0.008 0.000 2.422 117 G HA2 -0.160 3.801 3.960 0.001 0.000 0.218 117 G HA3 -0.160 3.801 3.960 0.001 0.000 0.218 117 G C 1.516 176.419 174.900 0.004 0.000 1.146 117 G CA 1.016 46.122 45.100 0.010 0.000 0.769 117 G HN 0.486 nan 8.290 nan 0.000 0.547 118 I N 0.203 120.775 120.570 0.002 0.000 2.194 118 I HA -0.253 3.918 4.170 0.001 0.000 0.246 118 I C 3.040 179.157 176.117 0.001 0.000 1.093 118 I CA 1.334 62.635 61.300 0.001 0.000 1.355 118 I CB -0.160 37.840 38.000 0.000 0.000 1.046 118 I HN 0.105 nan 8.210 nan 0.000 0.413 119 R N -0.160 120.341 120.500 0.001 0.000 2.115 119 R HA -0.089 4.252 4.340 0.001 0.000 0.226 119 R C 2.224 178.525 176.300 0.001 0.000 1.100 119 R CA 0.997 57.097 56.100 0.000 0.000 0.980 119 R CB -0.233 30.066 30.300 -0.001 0.000 0.875 119 R HN 0.213 nan 8.270 nan 0.000 0.445 120 I N 0.302 120.872 120.570 0.001 0.000 2.439 120 I HA -0.054 4.117 4.170 0.001 0.000 0.251 120 I C 2.117 178.238 176.117 0.006 0.000 1.139 120 I CA 1.138 62.440 61.300 0.004 0.000 1.438 120 I CB -0.583 37.419 38.000 0.004 0.000 1.085 120 I HN 0.179 nan 8.210 nan 0.000 0.427 121 G N -0.121 108.682 108.800 0.004 0.000 2.440 121 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 121 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 121 G C 1.749 176.650 174.900 0.002 0.000 1.154 121 G CA 0.796 45.898 45.100 0.002 0.000 0.767 121 G HN 0.528 nan 8.290 nan 0.000 0.552 122 A N -0.080 122.741 122.820 0.002 0.000 1.929 122 A HA 0.193 4.513 4.320 0.001 0.000 0.216 122 A C 2.590 180.176 177.584 0.004 0.000 1.176 122 A CA 1.534 53.572 52.037 0.002 0.000 0.628 122 A CB -0.520 18.481 19.000 0.002 0.000 0.816 122 A HN 0.227 nan 8.150 nan 0.000 0.444 123 V N -0.012 119.905 119.914 0.005 0.000 2.255 123 V HA -0.260 3.860 4.120 0.001 0.000 0.247 123 V C 2.790 178.890 176.094 0.009 0.000 1.051 123 V CA 2.618 64.923 62.300 0.008 0.000 1.018 123 V CB -1.223 30.607 31.823 0.011 0.000 0.641 123 V HN 0.615 nan 8.190 nan 0.000 0.445 124 T N -0.508 114.052 114.554 0.010 0.000 2.746 124 T HA -0.260 4.091 4.350 0.001 0.000 0.267 124 T C 1.933 176.636 174.700 0.004 0.000 1.039 124 T CA 1.868 63.974 62.100 0.009 0.000 1.142 124 T CB -0.245 68.627 68.868 0.008 0.000 0.866 124 T HN 0.486 nan 8.240 nan 0.000 0.444 125 K N 1.332 121.733 120.400 0.002 0.000 2.097 125 K HA -0.145 4.176 4.320 0.001 0.000 0.206 125 K C 2.323 178.923 176.600 0.001 0.000 1.049 125 K CA 1.341 57.627 56.287 -0.000 0.000 0.933 125 K CB -0.221 32.278 32.500 -0.001 0.000 0.717 125 K HN 0.336 nan 8.250 nan 0.000 0.442 126 N N 0.420 119.122 118.700 0.003 0.000 2.106 126 N HA -0.164 4.577 4.740 0.001 0.000 0.188 126 N C 1.728 177.240 175.510 0.004 0.000 1.029 126 N CA 0.902 53.954 53.050 0.003 0.000 0.848 126 N CB 0.001 38.490 38.487 0.004 0.000 1.007 126 N HN 0.095 nan 8.380 nan 0.000 0.423 127 L N 1.306 122.532 121.223 0.005 0.000 2.189 127 L HA -0.115 4.226 4.340 0.001 0.000 0.214 127 L C 1.961 178.832 176.870 0.003 0.000 1.097 127 L CA 1.184 56.028 54.840 0.006 0.000 0.764 127 L CB -0.882 41.183 42.059 0.010 0.000 0.900 127 L HN 0.293 nan 8.230 nan 0.000 0.436 128 V N -5.121 114.794 119.914 0.001 0.000 3.271 128 V HA 0.213 4.333 4.120 0.001 0.000 0.327 128 V C 2.128 178.221 176.094 -0.002 0.000 1.389 128 V CA -0.170 62.130 62.300 -0.002 0.000 1.156 128 V CB -0.386 31.435 31.823 -0.005 0.000 1.103 128 V HN 0.223 nan 8.190 nan 0.000 0.453 129 R N 1.066 121.566 120.500 -0.001 0.000 2.105 129 R HA -0.113 4.227 4.340 0.001 0.000 0.239 129 R C 2.102 178.402 176.300 -0.001 0.000 1.135 129 R CA 2.144 58.244 56.100 -0.001 0.000 0.967 129 R CB 0.045 30.346 30.300 0.000 0.000 0.861 129 R HN 0.592 nan 8.270 nan 0.000 0.442 130 K N -0.989 119.411 120.400 -0.001 0.000 2.141 130 K HA 0.040 4.361 4.320 0.001 0.000 0.202 130 K C 0.614 177.213 176.600 -0.001 0.000 1.045 130 K CA 0.978 57.265 56.287 -0.000 0.000 0.971 130 K CB 0.465 32.965 32.500 0.000 0.000 0.795 130 K HN 0.148 nan 8.250 nan 0.000 0.459 131 S N -1.357 114.342 115.700 -0.001 0.000 2.611 131 S HA 0.592 5.063 4.470 0.001 0.000 0.270 131 S C -0.712 173.887 174.600 -0.001 0.000 1.131 131 S CA -0.409 57.791 58.200 -0.001 0.000 0.826 131 S CB 1.746 64.947 63.200 0.000 0.000 1.095 131 S HN 0.451 nan 8.310 nan 0.000 0.461 132 G N 0.948 109.747 108.800 -0.002 0.000 2.375 132 G HA2 0.359 4.320 3.960 0.001 0.000 0.663 132 G HA3 0.359 4.320 3.960 0.001 0.000 0.663 132 G C -1.976 172.919 174.900 -0.009 0.000 1.391 132 G CA -0.930 44.169 45.100 -0.002 0.000 0.949 132 G HN 0.661 nan 8.290 nan 0.000 0.646 133 K N -0.652 119.741 120.400 -0.012 0.000 2.349 133 K HA 0.815 5.135 4.320 0.001 0.000 0.243 133 K C -0.466 176.115 176.600 -0.031 0.000 1.058 133 K CA -0.894 55.375 56.287 -0.030 0.000 0.871 133 K CB 2.198 34.672 32.500 -0.044 0.000 1.337 133 K HN 0.510 nan 8.250 nan 0.000 0.469 134 I N 0.268 120.807 120.570 -0.052 0.000 2.498 134 I HA 0.368 4.539 4.170 0.001 0.000 0.290 134 I C 0.118 176.201 176.117 -0.056 0.000 1.032 134 I CA -0.698 60.578 61.300 -0.039 0.000 1.073 134 I CB 2.259 40.240 38.000 -0.032 0.000 1.251 134 I HN 0.574 nan 8.210 nan 0.000 0.426 135 G N 4.911 113.693 108.800 -0.029 0.000 2.420 135 G HA2 0.694 4.654 3.960 0.001 0.000 0.331 135 G HA3 0.694 4.654 3.960 0.001 0.000 0.331 135 G C -1.133 173.760 174.900 -0.012 0.000 1.168 135 G CA -0.489 44.595 45.100 -0.027 0.000 0.936 135 G HN 0.327 nan 8.290 nan 0.000 0.479 136 V N 2.793 122.695 119.914 -0.020 0.000 2.495 136 V HA 0.428 4.549 4.120 0.001 0.000 0.298 136 V C -0.541 175.547 176.094 -0.010 0.000 1.031 136 V CA -0.936 61.353 62.300 -0.019 0.000 0.871 136 V CB 1.705 33.495 31.823 -0.054 0.000 0.988 136 V HN 0.547 nan 8.190 nan 0.000 0.432 137 I N 3.427 124.016 120.570 0.032 0.000 2.328 137 I HA 0.432 4.603 4.170 0.001 0.000 0.287 137 I C 0.415 176.581 176.117 0.082 0.000 1.012 137 I CA 0.442 61.793 61.300 0.084 0.000 1.195 137 I CB 1.197 39.277 38.000 0.133 0.000 1.350 137 I HN 0.696 nan 8.210 nan 0.000 0.464 138 S N 4.835 120.516 115.700 -0.033 0.000 2.758 138 S HA 0.722 5.193 4.470 0.001 0.000 0.292 138 S C 0.381 175.125 174.600 0.241 0.000 1.131 138 S CA -0.415 57.806 58.200 0.034 0.000 0.997 138 S CB 1.247 64.263 63.200 -0.307 0.000 1.111 138 S HN 0.378 nan 8.310 nan 0.000 0.552 139 F N 0.285 120.305 119.950 0.117 0.000 2.243 139 F HA 0.651 5.179 4.527 0.001 0.000 0.205 139 F C 0.032 175.936 175.800 0.172 0.000 1.141 139 F CA -0.541 57.535 58.000 0.127 0.000 1.193 139 F CB -0.593 38.462 39.000 0.092 0.000 1.576 139 F HN 0.196 nan 8.300 nan 0.000 0.484 140 V N 2.557 122.414 119.914 -0.094 0.000 2.318 140 V HA 0.237 4.357 4.120 0.001 0.000 0.271 140 V C 1.126 177.080 176.094 -0.233 0.000 1.030 140 V CA -0.715 61.549 62.300 -0.060 0.000 0.844 140 V CB 0.705 32.560 31.823 0.053 0.000 1.015 140 V HN 0.612 nan 8.190 nan 0.000 0.460 141 K N 4.127 124.378 120.400 -0.248 0.000 2.211 141 K HA -0.117 4.204 4.320 0.001 0.000 0.204 141 K C 1.356 177.773 176.600 -0.305 0.000 1.047 141 K CA 1.370 57.394 56.287 -0.438 0.000 0.935 141 K CB 0.139 32.105 32.500 -0.890 0.000 0.728 141 K HN 0.636 nan 8.250 nan 0.000 0.452 142 N N 1.081 119.659 118.700 -0.204 0.000 2.270 142 N HA -0.013 4.728 4.740 0.001 0.000 0.198 142 N C -0.598 174.870 175.510 -0.070 0.000 1.117 142 N CA 0.108 53.082 53.050 -0.127 0.000 0.845 142 N CB 0.510 38.948 38.487 -0.082 0.000 0.980 142 N HN 0.190 nan 8.380 nan 0.000 0.486 143 S N 0.039 115.680 115.700 -0.100 0.000 2.580 143 S HA 0.153 4.624 4.470 0.001 0.000 0.274 143 S C 1.162 175.705 174.600 -0.096 0.000 1.329 143 S CA -0.554 57.628 58.200 -0.030 0.000 1.036 143 S CB 2.444 65.658 63.200 0.024 0.000 0.919 143 S HN 0.113 nan 8.310 nan 0.000 0.515 144 K N 0.984 121.372 120.400 -0.021 0.000 2.148 144 K HA -0.119 4.201 4.320 0.001 0.000 0.204 144 K C 2.070 178.630 176.600 -0.068 0.000 1.050 144 K CA 1.630 57.843 56.287 -0.124 0.000 0.942 144 K CB -0.752 31.782 32.500 0.056 0.000 0.724 144 K HN 0.916 nan 8.250 nan 0.000 0.446 145 T N -1.729 112.851 114.554 0.043 0.000 2.867 145 T HA -0.018 4.333 4.350 0.001 0.000 0.268 145 T C 1.955 176.700 174.700 0.074 0.000 1.057 145 T CA 0.915 63.084 62.100 0.116 0.000 1.136 145 T CB -0.211 68.811 68.868 0.255 0.000 0.874 145 T HN 0.208 nan 8.240 nan 0.000 0.466 146 A N 1.873 124.559 122.820 -0.223 0.000 1.872 146 A HA 0.185 4.505 4.320 0.001 0.000 0.214 146 A C 2.492 179.943 177.584 -0.223 0.000 1.187 146 A CA 1.453 53.169 52.037 -0.536 0.000 0.614 146 A CB -0.751 17.622 19.000 -1.044 0.000 0.826 146 A HN 0.516 nan 8.150 nan 0.000 0.442 147 M N -0.222 119.248 119.600 -0.216 0.000 2.080 147 M HA -0.184 4.297 4.480 0.001 0.000 0.260 147 M C 1.528 177.750 176.300 -0.131 0.000 1.068 147 M CA 1.861 57.050 55.300 -0.184 0.000 1.109 147 M CB -0.649 31.772 32.600 -0.298 0.000 1.342 147 M HN 0.268 nan 8.290 nan 0.000 0.405 148 D N 0.000 120.332 120.400 -0.114 0.000 2.144 148 D HA -0.089 4.552 4.640 0.001 0.000 0.200 148 D C 2.120 178.405 176.300 -0.025 0.000 0.978 148 D CA 1.127 55.088 54.000 -0.065 0.000 0.833 148 D CB -0.251 40.525 40.800 -0.040 0.000 0.961 148 D HN 0.329 nan 8.370 nan 0.000 0.470 149 R N 0.442 120.943 120.500 0.001 0.000 2.092 149 R HA -0.073 4.267 4.340 0.001 0.000 0.231 149 R C 2.189 178.499 176.300 0.018 0.000 1.119 149 R CA 0.960 57.081 56.100 0.034 0.000 0.970 149 R CB -0.116 30.250 30.300 0.109 0.000 0.864 149 R HN 0.303 nan 8.270 nan 0.000 0.440 150 E N 1.071 121.271 120.200 -0.001 0.000 2.072 150 E HA -0.203 4.148 4.350 0.001 0.000 0.190 150 E C 1.946 178.539 176.600 -0.010 0.000 0.982 150 E CA 0.916 57.314 56.400 -0.002 0.000 0.803 150 E CB 0.144 29.846 29.700 0.004 0.000 0.755 150 E HN 0.280 nan 8.360 nan 0.000 0.453 151 E N -0.266 119.920 120.200 -0.024 0.000 2.051 151 E HA -0.156 4.194 4.350 0.001 0.000 0.192 151 E C 2.032 178.622 176.600 -0.016 0.000 0.991 151 E CA 1.197 57.582 56.400 -0.026 0.000 0.799 151 E CB -0.297 29.378 29.700 -0.041 0.000 0.748 151 E HN 0.361 nan 8.360 nan 0.000 0.449 152 G N 1.803 110.595 108.800 -0.013 0.000 2.446 152 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 152 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 152 G C 1.546 176.445 174.900 -0.003 0.000 1.168 152 G CA 0.959 46.055 45.100 -0.006 0.000 0.771 152 G HN 0.307 nan 8.290 nan 0.000 0.551 153 L N 0.882 122.105 121.223 -0.000 0.000 1.978 153 L HA -0.150 4.191 4.340 0.001 0.000 0.218 153 L C 2.846 179.713 176.870 -0.004 0.000 1.075 153 L CA 2.455 57.295 54.840 0.000 0.000 0.767 153 L CB -0.588 41.472 42.059 0.003 0.000 0.890 153 L HN 0.205 nan 8.230 nan 0.000 0.434 154 K N -0.546 119.850 120.400 -0.007 0.000 2.032 154 K HA -0.190 4.130 4.320 0.001 0.000 0.209 154 K C 2.111 178.706 176.600 -0.008 0.000 1.048 154 K CA 2.023 58.304 56.287 -0.009 0.000 0.927 154 K CB -0.473 32.020 32.500 -0.011 0.000 0.712 154 K HN 0.395 nan 8.250 nan 0.000 0.441 155 I N 0.869 121.435 120.570 -0.008 0.000 2.118 155 I HA -0.255 3.916 4.170 0.001 0.000 0.241 155 I C 2.430 178.544 176.117 -0.005 0.000 1.070 155 I CA 1.687 62.983 61.300 -0.007 0.000 1.327 155 I CB -0.713 37.283 38.000 -0.007 0.000 1.034 155 I HN 0.325 nan 8.210 nan 0.000 0.405 156 G N 0.179 108.977 108.800 -0.004 0.000 2.679 156 G HA2 -0.015 3.946 3.960 0.001 0.000 0.212 156 G HA3 -0.015 3.946 3.960 0.001 0.000 0.212 156 G C 1.524 176.422 174.900 -0.003 0.000 1.137 156 G CA 0.044 45.142 45.100 -0.002 0.000 0.787 156 G HN 0.291 nan 8.290 nan 0.000 0.534 157 L N 0.734 121.954 121.223 -0.004 0.000 2.509 157 L HA 0.096 4.437 4.340 0.001 0.000 0.222 157 L C 1.932 178.798 176.870 -0.006 0.000 1.123 157 L CA 0.426 55.263 54.840 -0.006 0.000 0.856 157 L CB -0.280 41.774 42.059 -0.008 0.000 0.985 157 L HN 0.372 nan 8.230 nan 0.000 0.456 158 S N -0.250 115.447 115.700 -0.006 0.000 3.938 158 S HA -0.407 4.063 4.470 0.001 0.000 0.624 158 S C 0.634 175.230 174.600 -0.007 0.000 2.186 158 S CA 1.213 59.410 58.200 -0.006 0.000 4.144 158 S CB -0.930 62.268 63.200 -0.004 0.000 0.230 158 S HN 0.445 nan 8.310 nan 0.000 0.755 159 D N 1.980 122.376 120.400 -0.006 0.000 2.722 159 D HA 0.259 4.900 4.640 0.001 0.000 0.239 159 D C -0.286 176.008 176.300 -0.009 0.000 1.249 159 D CA -0.033 53.963 54.000 -0.008 0.000 0.830 159 D CB -0.365 40.431 40.800 -0.007 0.000 1.025 159 D HN 0.363 nan 8.370 nan 0.000 0.486 160 D N -0.533 119.861 120.400 -0.009 0.000 2.340 160 D HA -0.089 4.551 4.640 0.001 0.000 0.220 160 D C 2.101 178.392 176.300 -0.015 0.000 1.039 160 D CA 0.227 54.220 54.000 -0.011 0.000 0.866 160 D CB 0.225 41.019 40.800 -0.009 0.000 0.913 160 D HN 0.168 nan 8.370 nan 0.000 0.523 161 S N 1.357 117.048 115.700 -0.015 0.000 2.447 161 S HA -0.193 4.277 4.470 0.001 0.000 0.233 161 S C 1.677 176.263 174.600 -0.023 0.000 1.006 161 S CA 0.752 58.941 58.200 -0.018 0.000 0.957 161 S CB -0.394 62.797 63.200 -0.014 0.000 0.773 161 S HN 0.245 nan 8.310 nan 0.000 0.507 162 N N 2.020 120.707 118.700 -0.022 0.000 2.453 162 N HA -0.080 4.660 4.740 0.001 0.000 0.183 162 N C 1.115 176.602 175.510 -0.038 0.000 1.041 162 N CA 0.832 53.866 53.050 -0.028 0.000 0.900 162 N CB -0.602 37.873 38.487 -0.020 0.000 0.961 162 N HN 0.511 nan 8.380 nan 0.000 0.443 163 K N 0.133 120.512 120.400 -0.036 0.000 2.515 163 K HA 0.108 4.428 4.320 0.001 0.000 0.196 163 K C 0.194 176.755 176.600 -0.065 0.000 1.038 163 K CA 0.210 56.471 56.287 -0.044 0.000 0.967 163 K CB 0.011 32.493 32.500 -0.030 0.000 0.780 163 K HN 0.310 nan 8.250 nan 0.000 0.483 164 I N 1.803 122.333 120.570 -0.066 0.000 2.421 164 I HA -0.058 4.113 4.170 0.001 0.000 0.291 164 I C 1.403 177.436 176.117 -0.139 0.000 1.089 164 I CA -0.074 61.175 61.300 -0.085 0.000 1.354 164 I CB 0.938 38.902 38.000 -0.060 0.000 1.413 164 I HN 0.060 nan 8.210 nan 0.000 0.513 165 E N 5.086 125.157 120.200 -0.216 0.000 2.072 165 E HA 0.050 4.401 4.350 0.001 0.000 0.191 165 E C 0.178 176.518 176.600 -0.433 0.000 0.985 165 E CA 0.904 57.048 56.400 -0.428 0.000 0.801 165 E CB 0.317 29.626 29.700 -0.652 0.000 0.750 165 E HN 0.768 nan 8.360 nan 0.000 0.452 166 A N -0.635 122.036 122.820 -0.249 0.000 2.590 166 A HA 0.497 4.817 4.320 0.001 0.000 0.296 166 A C -1.509 176.048 177.584 -0.045 0.000 1.050 166 A CA -0.749 51.226 52.037 -0.103 0.000 0.697 166 A CB 0.826 19.821 19.000 -0.008 0.000 1.277 166 A HN 0.093 nan 8.150 nan 0.000 0.411 167 I N 1.962 122.516 120.570 -0.026 0.000 2.382 167 I HA 0.345 4.515 4.170 0.001 0.000 0.286 167 I C -0.946 175.073 176.117 -0.164 0.000 1.002 167 I CA -0.499 60.724 61.300 -0.129 0.000 1.135 167 I CB 1.431 39.304 38.000 -0.212 0.000 1.288 167 I HN 0.744 nan 8.210 nan 0.000 0.448 168 Y N 6.851 126.984 120.300 -0.277 0.000 2.360 168 Y HA 0.433 4.983 4.550 0.001 0.000 0.337 168 Y C -1.189 174.514 175.900 -0.328 0.000 1.039 168 Y CA -0.621 57.382 58.100 -0.162 0.000 1.109 168 Y CB 1.085 39.525 38.460 -0.033 0.000 1.201 168 Y HN 0.351 nan 8.280 nan 0.000 0.458 169 Y N 5.809 125.871 120.300 -0.397 0.000 2.504 169 Y HA 0.205 4.755 4.550 0.001 0.000 0.339 169 Y C 1.292 177.058 175.900 -0.224 0.000 0.974 169 Y CA -0.834 57.143 58.100 -0.205 0.000 1.232 169 Y CB 0.701 39.048 38.460 -0.189 0.000 1.108 169 Y HN 0.897 nan 8.280 nan 0.000 0.509 170 C N -1.203 118.205 119.300 0.180 0.000 2.466 170 C HA -0.043 4.417 4.460 0.001 0.000 0.283 170 C C 0.595 175.688 174.990 0.171 0.000 1.472 170 C CA -0.160 59.022 59.018 0.274 0.000 1.765 170 C CB -1.674 26.272 27.740 0.342 0.000 1.724 170 C HN 0.988 nan 8.230 nan 0.000 0.560 171 D N 1.122 121.616 120.400 0.156 0.000 2.702 171 D HA -0.153 4.488 4.640 0.001 0.000 0.233 171 D C 0.655 176.982 176.300 0.044 0.000 1.164 171 D CA 1.103 55.169 54.000 0.110 0.000 0.638 171 D CB -1.412 39.415 40.800 0.045 0.000 1.041 171 D HN 0.742 nan 8.370 nan 0.000 0.422 172 S N -1.288 114.452 115.700 0.067 0.000 3.682 172 S HA -0.301 4.169 4.470 0.001 0.000 0.354 172 S C -0.074 174.150 174.600 -0.627 0.000 1.034 172 S CA 0.723 58.734 58.200 -0.315 0.000 1.084 172 S CB -0.975 61.987 63.200 -0.397 0.000 0.903 172 S HN 0.712 nan 8.310 nan 0.000 0.470 173 N N -0.608 117.958 118.700 -0.223 0.000 2.399 173 N HA 0.303 5.044 4.740 0.001 0.000 0.280 173 N C 0.462 176.027 175.510 0.091 0.000 1.008 173 N CA -0.550 52.437 53.050 -0.104 0.000 0.894 173 N CB 0.787 39.283 38.487 0.015 0.000 1.273 173 N HN 0.096 nan 8.380 nan 0.000 0.486 174 Y N 1.826 122.258 120.300 0.220 0.000 2.274 174 Y HA -0.104 4.447 4.550 0.001 0.000 0.290 174 Y C 1.639 177.653 175.900 0.190 0.000 1.145 174 Y CA 1.016 59.265 58.100 0.248 0.000 1.203 174 Y CB 0.210 38.806 38.460 0.227 0.000 0.984 174 Y HN 0.554 nan 8.280 nan 0.000 0.533 175 D N -0.424 120.151 120.400 0.291 0.000 2.194 175 D HA -0.073 4.568 4.640 0.001 0.000 0.204 175 D C 1.851 178.297 176.300 0.244 0.000 0.964 175 D CA 0.956 55.080 54.000 0.206 0.000 0.846 175 D CB -0.083 40.797 40.800 0.133 0.000 0.962 175 D HN 0.281 nan 8.370 nan 0.000 0.490 176 K N 0.720 121.265 120.400 0.242 0.000 2.103 176 K HA 0.019 4.339 4.320 0.001 0.000 0.204 176 K C 2.105 178.883 176.600 0.297 0.000 1.052 176 K CA 0.847 57.312 56.287 0.296 0.000 0.945 176 K CB -0.003 32.697 32.500 0.333 0.000 0.722 176 K HN -0.017 nan 8.250 nan 0.000 0.443 177 A N 1.243 124.239 122.820 0.294 0.000 1.869 177 A HA -0.279 4.041 4.320 0.001 0.000 0.218 177 A C 2.085 179.765 177.584 0.160 0.000 1.203 177 A CA 1.858 54.040 52.037 0.242 0.000 0.638 177 A CB -1.109 18.066 19.000 0.291 0.000 0.831 177 A HN 0.447 nan 8.150 nan 0.000 0.450 178 Y N 0.933 121.282 120.300 0.081 0.000 2.097 178 Y HA -0.280 4.271 4.550 0.001 0.000 0.282 178 Y C 2.078 177.947 175.900 -0.052 0.000 1.152 178 Y CA 2.386 60.502 58.100 0.026 0.000 1.136 178 Y CB -0.303 38.192 38.460 0.058 0.000 0.975 178 Y HN 0.390 nan 8.280 nan 0.000 0.498 179 D N -0.588 119.901 120.400 0.148 0.000 2.144 179 D HA -0.133 4.507 4.640 0.001 0.000 0.199 179 D C 2.319 178.440 176.300 -0.298 0.000 0.984 179 D CA 1.492 55.480 54.000 -0.020 0.000 0.834 179 D CB -0.856 39.985 40.800 0.069 0.000 0.955 179 D HN 0.544 nan 8.370 nan 0.000 0.465 180 G N -0.309 108.121 108.800 -0.618 0.000 2.403 180 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 180 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 180 G C 1.716 176.250 174.900 -0.609 0.000 1.154 180 G CA 1.200 45.512 45.100 -1.312 0.000 0.784 180 G HN 0.217 nan 8.290 nan 0.000 0.538 181 T N 0.945 115.272 114.554 -0.379 0.000 2.708 181 T HA -0.114 4.237 4.350 0.001 0.000 0.266 181 T C 2.562 177.120 174.700 -0.237 0.000 1.037 181 T CA 1.249 63.208 62.100 -0.234 0.000 1.146 181 T CB -0.284 68.473 68.868 -0.184 0.000 0.865 181 T HN 0.044 nan 8.240 nan 0.000 0.435 182 V N 1.442 121.169 119.914 -0.313 0.000 2.332 182 V HA -0.188 3.932 4.120 0.001 0.000 0.248 182 V C 2.533 178.524 176.094 -0.172 0.000 1.055 182 V CA 1.872 64.017 62.300 -0.258 0.000 1.038 182 V CB -0.534 31.124 31.823 -0.275 0.000 0.651 182 V HN 0.557 nan 8.190 nan 0.000 0.450 183 E N -0.274 119.820 120.200 -0.178 0.000 2.047 183 E HA -0.220 4.131 4.350 0.001 0.000 0.191 183 E C 2.225 178.769 176.600 -0.093 0.000 0.987 183 E CA 1.221 57.547 56.400 -0.122 0.000 0.799 183 E CB -0.059 29.572 29.700 -0.114 0.000 0.752 183 E HN 0.383 nan 8.360 nan 0.000 0.449 184 L N 1.006 122.188 121.223 -0.067 0.000 2.012 184 L HA -0.190 4.150 4.340 0.001 0.000 0.210 184 L C 2.423 179.326 176.870 0.055 0.000 1.073 184 L CA 1.434 56.314 54.840 0.068 0.000 0.748 184 L CB -0.720 41.386 42.059 0.078 0.000 0.891 184 L HN 0.258 nan 8.230 nan 0.000 0.431 185 L N -1.631 119.578 121.223 -0.022 0.000 2.201 185 L HA -0.175 4.165 4.340 0.001 0.000 0.212 185 L C 2.217 179.061 176.870 -0.043 0.000 1.105 185 L CA 1.133 55.960 54.840 -0.022 0.000 0.775 185 L CB -0.766 41.259 42.059 -0.056 0.000 0.913 185 L HN 0.308 nan 8.230 nan 0.000 0.440 186 T N -0.957 113.551 114.554 -0.077 0.000 2.851 186 T HA -0.169 4.181 4.350 0.001 0.000 0.262 186 T C 1.936 176.555 174.700 -0.136 0.000 1.043 186 T CA 1.038 63.083 62.100 -0.090 0.000 1.140 186 T CB 0.045 68.859 68.868 -0.090 0.000 0.872 186 T HN 0.209 nan 8.240 nan 0.000 0.446 187 K N 0.112 120.378 120.400 -0.223 0.000 2.167 187 K HA -0.014 4.306 4.320 0.001 0.000 0.203 187 K C -0.443 175.814 176.600 -0.571 0.000 1.052 187 K CA 0.841 56.847 56.287 -0.468 0.000 0.956 187 K CB 0.152 32.229 32.500 -0.705 0.000 0.735 187 K HN 0.348 nan 8.250 nan 0.000 0.451 188 Y N 0.667 120.957 120.300 -0.017 0.000 2.805 188 Y HA 0.270 4.820 4.550 0.001 0.000 0.339 188 Y C -2.000 173.889 175.900 -0.019 0.000 1.012 188 Y CA -2.607 55.485 58.100 -0.013 0.000 1.262 188 Y CB 1.454 39.908 38.460 -0.009 0.000 1.100 188 Y HN 0.081 nan 8.280 nan 0.000 0.559 189 P HA -0.147 nan 4.420 nan 0.000 0.225 189 P C 0.482 177.810 177.300 0.048 0.000 1.148 189 P CA 1.297 64.420 63.100 0.039 0.000 0.779 189 P CB 0.332 32.039 31.700 0.012 0.000 0.780 190 D N -0.351 120.091 120.400 0.071 0.000 2.363 190 D HA -0.060 4.581 4.640 0.001 0.000 0.226 190 D C 0.834 177.156 176.300 0.036 0.000 1.020 190 D CA -0.115 53.913 54.000 0.047 0.000 0.892 190 D CB -1.180 39.647 40.800 0.044 0.000 0.900 190 D HN 0.218 nan 8.370 nan 0.000 0.531 191 I N 1.675 122.275 120.570 0.050 0.000 2.664 191 I HA -0.071 4.099 4.170 0.001 0.000 0.284 191 I C 1.099 177.223 176.117 0.011 0.000 1.154 191 I CA 0.142 61.457 61.300 0.025 0.000 1.402 191 I CB 0.651 38.675 38.000 0.039 0.000 1.395 191 I HN 0.050 nan 8.210 nan 0.000 0.545 192 S N 4.691 120.393 115.700 0.004 0.000 2.559 192 S HA 0.294 4.764 4.470 0.001 0.000 0.226 192 S C 0.120 174.720 174.600 0.000 0.000 1.000 192 S CA -0.371 57.829 58.200 0.001 0.000 0.948 192 S CB 0.382 63.582 63.200 0.001 0.000 0.870 192 S HN 0.335 nan 8.310 nan 0.000 0.497 193 V N 3.018 122.933 119.914 0.002 0.000 2.655 193 V HA 0.474 4.594 4.120 0.001 0.000 0.301 193 V C -0.958 175.141 176.094 0.008 0.000 1.082 193 V CA -0.645 61.660 62.300 0.007 0.000 0.899 193 V CB 1.849 33.677 31.823 0.009 0.000 1.014 193 V HN 0.369 nan 8.190 nan 0.000 0.429 194 M N 4.370 123.980 119.600 0.017 0.000 2.363 194 M HA 0.625 5.105 4.480 0.001 0.000 0.343 194 M C -0.732 175.598 176.300 0.050 0.000 1.165 194 M CA -0.639 54.676 55.300 0.025 0.000 1.046 194 M CB 1.909 34.520 32.600 0.019 0.000 1.648 194 M HN 0.391 nan 8.290 nan 0.000 0.452 195 V N 1.846 121.788 119.914 0.046 0.000 2.409 195 V HA 0.659 4.779 4.120 0.001 0.000 0.291 195 V C 0.477 176.617 176.094 0.077 0.000 1.020 195 V CA -0.849 61.487 62.300 0.059 0.000 0.848 195 V CB 1.497 33.341 31.823 0.035 0.000 0.990 195 V HN 1.003 nan 8.190 nan 0.000 0.430 196 G N 3.564 112.426 108.800 0.104 0.000 2.335 196 G HA2 0.552 4.512 3.960 0.001 0.000 0.314 196 G HA3 0.552 4.512 3.960 0.001 0.000 0.314 196 G C 0.301 175.255 174.900 0.089 0.000 1.129 196 G CA -0.519 44.651 45.100 0.118 0.000 0.912 196 G HN 0.730 nan 8.290 nan 0.000 0.443 197 L N 1.932 123.239 121.223 0.140 0.000 2.591 197 L HA 0.196 4.536 4.340 0.001 0.000 0.228 197 L C 0.849 177.750 176.870 0.051 0.000 1.133 197 L CA 0.041 54.990 54.840 0.182 0.000 0.880 197 L CB -0.632 41.619 42.059 0.319 0.000 1.033 197 L HN 0.716 nan 8.230 nan 0.000 0.450 198 N N -2.008 116.626 118.700 -0.110 0.000 3.116 198 N HA -0.051 4.689 4.740 0.001 0.000 0.244 198 N C 0.085 175.478 175.510 -0.196 0.000 1.485 198 N CA -0.644 52.190 53.050 -0.359 0.000 0.884 198 N CB 1.069 38.961 38.487 -0.993 0.000 1.415 198 N HN -0.137 nan 8.380 nan 0.000 0.524 199 Q N -0.346 119.313 119.800 -0.236 0.000 2.084 199 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 199 Q C 0.822 176.786 176.000 -0.059 0.000 0.978 199 Q CA 1.530 57.236 55.803 -0.162 0.000 0.844 199 Q CB -0.262 28.334 28.738 -0.237 0.000 0.898 199 Q HN 0.655 nan 8.270 nan 0.000 0.426 200 Y N 0.388 120.617 120.300 -0.117 0.000 2.128 200 Y HA -0.250 4.301 4.550 0.001 0.000 0.284 200 Y C 2.872 178.789 175.900 0.028 0.000 1.154 200 Y CA 1.554 59.516 58.100 -0.229 0.000 1.149 200 Y CB -0.330 37.899 38.460 -0.384 0.000 0.976 200 Y HN 0.123 nan 8.280 nan 0.000 0.505 201 S N -0.198 115.635 115.700 0.222 0.000 2.353 201 S HA -0.272 4.198 4.470 0.001 0.000 0.222 201 S C 2.336 177.068 174.600 0.221 0.000 1.035 201 S CA 1.137 59.470 58.200 0.222 0.000 1.025 201 S CB -0.797 62.523 63.200 0.200 0.000 0.902 201 S HN 0.532 nan 8.310 nan 0.000 0.440 202 A N 1.177 124.115 122.820 0.197 0.000 1.865 202 A HA -0.148 4.172 4.320 0.001 0.000 0.217 202 A C 2.361 180.166 177.584 0.369 0.000 1.191 202 A CA 2.258 54.474 52.037 0.298 0.000 0.623 202 A CB -1.491 17.643 19.000 0.224 0.000 0.826 202 A HN 0.497 nan 8.150 nan 0.000 0.444 203 T N -0.331 114.438 114.554 0.358 0.000 2.708 203 T HA -0.051 4.299 4.350 0.001 0.000 0.266 203 T C 1.952 176.832 174.700 0.301 0.000 1.037 203 T CA 1.567 63.875 62.100 0.347 0.000 1.146 203 T CB -0.670 68.437 68.868 0.398 0.000 0.865 203 T HN 0.598 nan 8.240 nan 0.000 0.435 204 G N 0.863 109.887 108.800 0.374 0.000 2.408 204 G HA2 0.023 3.984 3.960 0.001 0.000 0.217 204 G HA3 0.023 3.984 3.960 0.001 0.000 0.217 204 G C 1.820 176.866 174.900 0.244 0.000 1.150 204 G CA 0.831 46.141 45.100 0.349 0.000 0.776 204 G HN 0.572 nan 8.290 nan 0.000 0.542 205 A N 1.224 124.146 122.820 0.170 0.000 1.902 205 A HA 0.271 4.592 4.320 0.001 0.000 0.217 205 A C 2.795 180.393 177.584 0.022 0.000 1.181 205 A CA 2.220 54.297 52.037 0.066 0.000 0.623 205 A CB -0.742 18.310 19.000 0.086 0.000 0.818 205 A HN 0.727 nan 8.150 nan 0.000 0.443 206 A N -0.256 122.580 122.820 0.027 0.000 1.930 206 A HA -0.121 4.199 4.320 0.001 0.000 0.217 206 A C 2.203 179.763 177.584 -0.041 0.000 1.175 206 A CA 1.456 53.422 52.037 -0.120 0.000 0.627 206 A CB -0.424 18.396 19.000 -0.299 0.000 0.815 206 A HN 0.544 nan 8.150 nan 0.000 0.443 207 R N -0.322 120.219 120.500 0.069 0.000 2.091 207 R HA -0.099 4.241 4.340 0.001 0.000 0.238 207 R C 2.433 178.839 176.300 0.178 0.000 1.136 207 R CA 1.318 57.506 56.100 0.145 0.000 0.959 207 R CB -0.474 29.973 30.300 0.244 0.000 0.856 207 R HN 0.511 nan 8.270 nan 0.000 0.437 208 A N 0.993 123.853 122.820 0.067 0.000 1.898 208 A HA -0.123 4.197 4.320 0.001 0.000 0.216 208 A C 2.150 179.625 177.584 -0.181 0.000 1.181 208 A CA 1.182 53.029 52.037 -0.317 0.000 0.620 208 A CB -0.441 18.161 19.000 -0.663 0.000 0.819 208 A HN 0.193 nan 8.150 nan 0.000 0.442 209 I N -0.569 119.932 120.570 -0.115 0.000 2.286 209 I HA -0.247 3.923 4.170 0.001 0.000 0.248 209 I C 2.520 178.597 176.117 -0.067 0.000 1.115 209 I CA 1.735 62.979 61.300 -0.093 0.000 1.392 209 I CB -0.179 37.766 38.000 -0.092 0.000 1.065 209 I HN 0.384 nan 8.210 nan 0.000 0.418 210 K N 0.783 121.153 120.400 -0.050 0.000 2.097 210 K HA -0.218 4.102 4.320 0.001 0.000 0.206 210 K C 1.398 177.995 176.600 -0.005 0.000 1.049 210 K CA 1.746 58.016 56.287 -0.028 0.000 0.933 210 K CB 0.041 32.531 32.500 -0.017 0.000 0.717 210 K HN 0.202 nan 8.250 nan 0.000 0.442 211 D N 0.023 120.433 120.400 0.017 0.000 2.277 211 D HA -0.030 4.610 4.640 0.001 0.000 0.208 211 D C 1.331 177.630 176.300 -0.001 0.000 0.962 211 D CA 0.882 54.906 54.000 0.040 0.000 0.865 211 D CB 0.213 41.092 40.800 0.131 0.000 0.939 211 D HN 0.278 nan 8.370 nan 0.000 0.510 212 M N -0.383 119.195 119.600 -0.038 0.000 2.428 212 M HA 0.060 4.540 4.480 0.001 0.000 0.239 212 M C 0.138 176.417 176.300 -0.036 0.000 1.121 212 M CA 0.083 55.353 55.300 -0.049 0.000 1.019 212 M CB 0.437 32.986 32.600 -0.084 0.000 1.485 212 M HN -0.280 nan 8.290 nan 0.000 0.484 213 S N 1.148 116.831 115.700 -0.028 0.000 3.631 213 S HA -0.142 4.328 4.470 0.001 0.000 0.366 213 S C 0.553 175.135 174.600 -0.030 0.000 0.993 213 S CA 0.317 58.502 58.200 -0.025 0.000 1.167 213 S CB -1.463 61.726 63.200 -0.018 0.000 0.909 213 S HN 0.538 nan 8.310 nan 0.000 0.478 214 L N -0.154 121.046 121.223 -0.039 0.000 2.728 214 L HA 0.161 4.502 4.340 0.001 0.000 0.238 214 L C 1.631 178.477 176.870 -0.040 0.000 1.143 214 L CA -0.023 54.794 54.840 -0.039 0.000 0.937 214 L CB 0.024 42.056 42.059 -0.046 0.000 1.225 214 L HN 0.229 nan 8.230 nan 0.000 0.507 215 E N 1.252 121.426 120.200 -0.043 0.000 2.331 215 E HA -0.169 4.182 4.350 0.001 0.000 0.199 215 E C 1.818 178.395 176.600 -0.038 0.000 1.008 215 E CA 1.248 57.618 56.400 -0.050 0.000 0.843 215 E CB 0.022 29.691 29.700 -0.052 0.000 0.761 215 E HN 0.468 nan 8.360 nan 0.000 0.507 216 A N -0.064 122.738 122.820 -0.029 0.000 2.431 216 A HA 0.133 4.454 4.320 0.001 0.000 0.239 216 A C 1.373 178.947 177.584 -0.018 0.000 1.230 216 A CA -0.229 51.795 52.037 -0.022 0.000 0.928 216 A CB 0.393 19.382 19.000 -0.018 0.000 1.006 216 A HN -0.033 nan 8.150 nan 0.000 0.520 217 K N -0.580 119.808 120.400 -0.020 0.000 2.313 217 K HA 0.250 4.571 4.320 0.001 0.000 0.197 217 K C -0.401 176.190 176.600 -0.015 0.000 1.061 217 K CA 0.635 56.913 56.287 -0.015 0.000 0.980 217 K CB 0.661 33.152 32.500 -0.015 0.000 0.888 217 K HN 0.195 nan 8.250 nan 0.000 0.502 218 V N 3.069 122.969 119.914 -0.022 0.000 2.407 218 V HA 0.216 4.337 4.120 0.001 0.000 0.291 218 V C -0.480 175.599 176.094 -0.025 0.000 1.018 218 V CA -0.946 61.342 62.300 -0.021 0.000 0.842 218 V CB 1.588 33.396 31.823 -0.025 0.000 0.996 218 V HN 0.087 nan 8.190 nan 0.000 0.426 219 K N 3.522 123.915 120.400 -0.011 0.000 2.144 219 K HA 0.646 4.966 4.320 0.001 0.000 0.270 219 K C -0.956 175.650 176.600 0.011 0.000 1.005 219 K CA -0.639 55.647 56.287 -0.003 0.000 0.932 219 K CB 1.487 33.993 32.500 0.010 0.000 1.021 219 K HN 0.403 nan 8.250 nan 0.000 0.462 220 L N 3.024 124.264 121.223 0.028 0.000 2.385 220 L HA 0.461 4.801 4.340 0.001 0.000 0.273 220 L C -1.247 175.744 176.870 0.203 0.000 0.990 220 L CA -0.697 54.195 54.840 0.086 0.000 0.821 220 L CB 1.863 43.922 42.059 0.000 0.000 1.279 220 L HN 0.466 nan 8.230 nan 0.000 0.412 221 V N 1.903 121.931 119.914 0.189 0.000 2.962 221 V HA 0.957 5.077 4.120 0.001 0.000 0.313 221 V C -0.426 175.744 176.094 0.127 0.000 1.099 221 V CA -0.581 61.818 62.300 0.165 0.000 0.971 221 V CB 1.203 33.074 31.823 0.080 0.000 1.028 221 V HN 1.154 nan 8.190 nan 0.000 0.430 222 C N 1.742 121.051 119.300 0.015 0.000 3.318 222 C HA 0.799 5.260 4.460 0.001 0.000 0.322 222 C C -0.602 174.327 174.990 -0.102 0.000 1.398 222 C CA -0.905 58.082 59.018 -0.053 0.000 1.339 222 C CB 0.739 28.405 27.740 -0.124 0.000 1.668 222 C HN 1.000 nan 8.230 nan 0.000 0.462 223 I N 1.878 122.396 120.570 -0.088 0.000 2.331 223 I HA 0.499 4.670 4.170 0.001 0.000 0.292 223 I C -0.237 175.776 176.117 -0.173 0.000 0.998 223 I CA 0.856 62.090 61.300 -0.111 0.000 1.267 223 I CB 1.021 38.978 38.000 -0.071 0.000 1.386 223 I HN 0.793 nan 8.210 nan 0.000 0.476 224 D N 2.395 122.686 120.400 -0.182 0.000 2.531 224 D HA 0.308 4.949 4.640 0.001 0.000 0.244 224 D C 0.979 177.202 176.300 -0.128 0.000 1.090 224 D CA -0.274 53.607 54.000 -0.199 0.000 0.989 224 D CB 1.663 42.300 40.800 -0.272 0.000 1.433 224 D HN 0.483 nan 8.370 nan 0.000 0.492 225 S N 0.961 116.600 115.700 -0.101 0.000 2.389 225 S HA -0.121 4.350 4.470 0.001 0.000 0.229 225 S C 0.848 175.471 174.600 0.038 0.000 1.048 225 S CA 1.163 59.369 58.200 0.010 0.000 1.117 225 S CB -0.449 62.735 63.200 -0.026 0.000 1.020 225 S HN 0.512 nan 8.310 nan 0.000 0.430 226 S N -1.708 113.979 115.700 -0.021 0.000 2.688 226 S HA 0.376 4.847 4.470 0.001 0.000 0.269 226 S C -1.444 173.132 174.600 -0.040 0.000 1.060 226 S CA -0.705 57.481 58.200 -0.024 0.000 0.844 226 S CB 0.467 63.649 63.200 -0.030 0.000 1.095 226 S HN 0.433 nan 8.310 nan 0.000 0.466 227 M N 3.263 122.840 119.600 -0.039 0.000 2.685 227 M HA 0.301 4.782 4.480 0.001 0.000 0.344 227 M C -0.109 176.168 176.300 -0.038 0.000 1.754 227 M CA 1.462 56.738 55.300 -0.041 0.000 1.263 227 M CB -1.457 31.119 32.600 -0.041 0.000 2.042 227 M HN 0.627 nan 8.290 nan 0.000 0.459 235 E N -0.440 119.880 120.200 0.200 0.000 2.583 235 E HA 0.242 4.593 4.350 0.001 0.000 0.204 235 E C 0.427 177.110 176.600 0.138 0.000 0.860 235 E CA 0.482 56.986 56.400 0.173 0.000 1.473 235 E CB 0.083 29.833 29.700 0.083 0.000 1.469 235 E HN 0.339 nan 8.360 nan 0.000 0.788 236 G N 5.040 113.873 108.800 0.055 0.000 2.417 236 G HA2 -0.024 3.937 3.960 0.001 0.000 0.285 236 G HA3 -0.024 3.937 3.960 0.001 0.000 0.285 236 G C 0.941 175.754 174.900 -0.145 0.000 0.715 236 G CA 0.407 45.486 45.100 -0.036 0.000 1.206 236 G HN 0.418 nan 8.290 nan 0.000 0.292 237 I N 0.072 120.585 120.570 -0.095 0.000 2.755 237 I HA -0.213 3.958 4.170 0.001 0.000 0.138 237 I C -0.864 175.076 176.117 -0.294 0.000 0.888 237 I CA 0.446 61.680 61.300 -0.109 0.000 2.763 237 I CB -0.751 37.212 38.000 -0.062 0.000 0.573 237 I HN 0.178 nan 8.210 nan 0.000 0.352 238 F N 4.701 124.652 119.950 0.002 0.000 2.470 238 F HA 0.402 4.929 4.527 0.001 0.000 0.329 238 F C 1.344 177.145 175.800 0.000 0.000 1.072 238 F CA -0.546 57.456 58.000 0.003 0.000 0.989 238 F CB 1.502 40.504 39.000 0.002 0.000 1.193 238 F HN 0.414 nan 8.300 nan 0.000 0.481 239 E N 1.282 121.594 120.200 0.187 0.000 2.140 239 E HA 0.270 4.621 4.350 0.001 0.000 0.191 239 E C -0.218 176.439 176.600 0.095 0.000 0.973 239 E CA 0.515 56.979 56.400 0.106 0.000 0.829 239 E CB 0.364 30.104 29.700 0.066 0.000 0.781 239 E HN 0.549 nan 8.360 nan 0.000 0.466 240 A N 0.076 122.959 122.820 0.104 0.000 2.587 240 A HA 0.789 5.110 4.320 0.001 0.000 0.293 240 A C -1.328 176.258 177.584 0.004 0.000 1.087 240 A CA -0.779 51.287 52.037 0.048 0.000 0.692 240 A CB 1.143 20.160 19.000 0.028 0.000 1.291 240 A HN 0.128 nan 8.150 nan 0.000 0.407 241 M N 0.249 119.822 119.600 -0.046 0.000 2.365 241 M HA 0.676 5.156 4.480 0.001 0.000 0.287 241 M C -1.892 174.358 176.300 -0.083 0.000 1.154 241 M CA -0.670 54.562 55.300 -0.113 0.000 0.941 241 M CB 1.697 34.153 32.600 -0.240 0.000 1.704 241 M HN 0.301 nan 8.290 nan 0.000 0.479 242 V N 3.248 123.113 119.914 -0.082 0.000 2.432 242 V HA 0.552 4.673 4.120 0.001 0.000 0.275 242 V C -0.262 175.787 176.094 -0.074 0.000 1.043 242 V CA -0.542 61.723 62.300 -0.059 0.000 0.925 242 V CB 1.365 33.163 31.823 -0.041 0.000 0.985 242 V HN 0.720 nan 8.190 nan 0.000 0.466 243 V N 5.553 125.435 119.914 -0.052 0.000 2.495 243 V HA 0.404 4.525 4.120 0.001 0.000 0.298 243 V C 0.067 176.153 176.094 -0.013 0.000 1.031 243 V CA -0.586 61.686 62.300 -0.047 0.000 0.871 243 V CB 1.855 33.651 31.823 -0.045 0.000 0.988 243 V HN 0.964 nan 8.190 nan 0.000 0.432 244 Q N 2.638 122.448 119.800 0.016 0.000 2.162 244 Q HA 0.523 4.864 4.340 0.001 0.000 0.197 244 Q C -0.575 175.457 176.000 0.053 0.000 1.013 244 Q CA -0.752 55.090 55.803 0.065 0.000 1.040 244 Q CB 1.369 30.208 28.738 0.169 0.000 1.114 244 Q HN 0.490 nan 8.270 nan 0.000 0.547 245 K N 1.386 121.823 120.400 0.062 0.000 2.961 245 K HA 0.195 4.515 4.320 0.001 0.000 0.187 245 K C -1.956 174.641 176.600 -0.005 0.000 1.110 245 K CA -1.287 55.020 56.287 0.033 0.000 0.968 245 K CB 0.982 33.506 32.500 0.040 0.000 1.287 245 K HN 0.350 nan 8.250 nan 0.000 0.578 246 P HA -0.216 nan 4.420 nan 0.000 0.218 246 P C 1.165 178.342 177.300 -0.205 0.000 1.148 246 P CA 1.013 63.857 63.100 -0.427 0.000 0.822 246 P CB 0.150 31.279 31.700 -0.952 0.000 0.784 247 F N 1.730 121.578 119.950 -0.170 0.000 2.126 247 F HA -0.189 4.338 4.527 0.001 0.000 0.299 247 F C 1.875 177.676 175.800 0.002 0.000 1.096 247 F CA 1.676 59.633 58.000 -0.071 0.000 1.255 247 F CB -0.664 38.303 39.000 -0.054 0.000 0.997 247 F HN -0.155 nan 8.300 nan 0.000 0.479 248 N N 0.627 119.424 118.700 0.161 0.000 2.244 248 N HA -0.119 4.622 4.740 0.001 0.000 0.183 248 N C 1.932 177.480 175.510 0.063 0.000 1.016 248 N CA 1.512 54.633 53.050 0.120 0.000 0.866 248 N CB -0.406 38.144 38.487 0.103 0.000 0.980 248 N HN 0.356 nan 8.380 nan 0.000 0.430 249 I N 0.094 120.672 120.570 0.012 0.000 2.226 249 I HA -0.166 4.005 4.170 0.001 0.000 0.245 249 I C 2.336 178.460 176.117 0.011 0.000 1.100 249 I CA 1.282 62.595 61.300 0.022 0.000 1.374 249 I CB -0.634 37.379 38.000 0.021 0.000 1.057 249 I HN 0.154 nan 8.210 nan 0.000 0.413 250 G N -0.065 108.705 108.800 -0.050 0.000 2.414 250 G HA2 -0.316 3.645 3.960 0.001 0.000 0.215 250 G HA3 -0.316 3.645 3.960 0.001 0.000 0.215 250 G C 1.648 176.516 174.900 -0.052 0.000 1.188 250 G CA 0.640 45.706 45.100 -0.056 0.000 0.783 250 G HN 0.328 nan 8.290 nan 0.000 0.537 251 Y N 1.137 121.313 120.300 -0.206 0.000 2.163 251 Y HA 0.025 4.575 4.550 0.001 0.000 0.288 251 Y C 2.607 178.483 175.900 -0.039 0.000 1.136 251 Y CA 1.320 59.335 58.100 -0.141 0.000 1.147 251 Y CB -0.213 38.153 38.460 -0.158 0.000 0.987 251 Y HN 0.092 nan 8.280 nan 0.000 0.509 252 L N -0.863 120.483 121.223 0.205 0.000 2.093 252 L HA -0.111 4.230 4.340 0.001 0.000 0.208 252 L C 2.684 179.559 176.870 0.009 0.000 1.085 252 L CA 1.091 56.008 54.840 0.128 0.000 0.755 252 L CB -1.165 40.962 42.059 0.112 0.000 0.904 252 L HN 0.371 nan 8.230 nan 0.000 0.435 253 G N -0.237 108.560 108.800 -0.005 0.000 2.421 253 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 253 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 253 G C 1.596 176.443 174.900 -0.088 0.000 1.171 253 G CA 0.885 45.967 45.100 -0.031 0.000 0.775 253 G HN 0.145 nan 8.290 nan 0.000 0.543 254 V N 0.668 120.512 119.914 -0.116 0.000 2.223 254 V HA -0.200 3.920 4.120 0.001 0.000 0.244 254 V C 2.543 178.490 176.094 -0.246 0.000 1.045 254 V CA 2.458 64.651 62.300 -0.179 0.000 1.000 254 V CB -0.641 31.069 31.823 -0.189 0.000 0.635 254 V HN 0.599 nan 8.190 nan 0.000 0.445 255 E N 0.080 120.109 120.200 -0.286 0.000 2.095 255 E HA -0.315 4.035 4.350 0.001 0.000 0.212 255 E C 2.129 178.559 176.600 -0.284 0.000 1.044 255 E CA 2.074 58.270 56.400 -0.340 0.000 0.857 255 E CB -0.086 29.547 29.700 -0.112 0.000 0.764 255 E HN 0.422 nan 8.360 nan 0.000 0.462 256 K N -0.385 119.913 120.400 -0.169 0.000 2.296 256 K HA 0.022 4.343 4.320 0.001 0.000 0.200 256 K C 1.949 178.444 176.600 -0.175 0.000 1.048 256 K CA 0.762 56.960 56.287 -0.149 0.000 0.966 256 K CB -0.048 32.394 32.500 -0.096 0.000 0.754 256 K HN 0.238 nan 8.250 nan 0.000 0.466 257 A N 1.599 124.306 122.820 -0.189 0.000 2.024 257 A HA -0.128 4.193 4.320 0.001 0.000 0.220 257 A C 2.213 179.630 177.584 -0.279 0.000 1.164 257 A CA 1.125 53.037 52.037 -0.208 0.000 0.643 257 A CB -0.508 18.368 19.000 -0.206 0.000 0.806 257 A HN 0.177 nan 8.150 nan 0.000 0.451 258 L N -1.170 119.861 121.223 -0.321 0.000 2.044 258 L HA -0.147 4.193 4.340 0.001 0.000 0.205 258 L C 2.560 179.261 176.870 -0.283 0.000 1.075 258 L CA 1.455 56.065 54.840 -0.384 0.000 0.747 258 L CB -0.378 41.415 42.059 -0.444 0.000 0.903 258 L HN 0.348 nan 8.230 nan 0.000 0.435 259 K N 0.125 120.396 120.400 -0.215 0.000 2.052 259 K HA -0.259 4.062 4.320 0.001 0.000 0.215 259 K C 2.007 178.526 176.600 -0.135 0.000 1.053 259 K CA 1.706 57.906 56.287 -0.146 0.000 0.934 259 K CB -0.446 31.979 32.500 -0.126 0.000 0.717 259 K HN 0.194 nan 8.250 nan 0.000 0.450 260 L N 0.413 121.544 121.223 -0.154 0.000 2.013 260 L HA -0.260 4.081 4.340 0.001 0.000 0.212 260 L C 2.400 179.194 176.870 -0.126 0.000 1.073 260 L CA 0.843 55.606 54.840 -0.128 0.000 0.753 260 L CB -0.501 41.478 42.059 -0.133 0.000 0.890 260 L HN 0.160 nan 8.230 nan 0.000 0.432 261 L N 0.095 121.200 121.223 -0.197 0.000 2.017 261 L HA -0.185 4.155 4.340 0.001 0.000 0.208 261 L C 2.111 178.926 176.870 -0.091 0.000 1.073 261 L CA 1.766 56.484 54.840 -0.204 0.000 0.745 261 L CB -0.757 41.001 42.059 -0.501 0.000 0.894 261 L HN 0.223 nan 8.230 nan 0.000 0.432 262 K N 0.039 120.383 120.400 -0.093 0.000 2.630 262 K HA -0.025 4.296 4.320 0.001 0.000 0.204 262 K C 0.254 176.848 176.600 -0.009 0.000 1.024 262 K CA -0.164 56.115 56.287 -0.014 0.000 1.157 262 K CB 0.041 32.534 32.500 -0.011 0.000 0.899 262 K HN 0.121 nan 8.250 nan 0.000 0.501 263 K N 0.715 121.101 120.400 -0.023 0.000 3.274 263 K HA -0.174 4.146 4.320 0.001 0.000 0.300 263 K C -0.766 175.841 176.600 0.011 0.000 1.230 263 K CA 1.071 57.356 56.287 -0.004 0.000 0.884 263 K CB -1.338 31.169 32.500 0.011 0.000 1.242 263 K HN 0.529 nan 8.250 nan 0.000 0.467 264 E N -0.176 120.025 120.200 0.002 0.000 2.283 264 E HA 0.183 4.534 4.350 0.001 0.000 0.267 264 E C -0.082 176.548 176.600 0.050 0.000 1.045 264 E CA -0.829 55.593 56.400 0.036 0.000 0.884 264 E CB 0.462 30.178 29.700 0.025 0.000 1.106 264 E HN 0.116 nan 8.360 nan 0.000 0.408 265 Y N 1.662 121.953 120.300 -0.014 0.000 2.620 265 Y HA 0.191 4.741 4.550 0.001 0.000 0.330 265 Y C -0.688 175.203 175.900 -0.015 0.000 1.186 265 Y CA 0.184 58.277 58.100 -0.012 0.000 1.467 265 Y CB 0.354 38.811 38.460 -0.005 0.000 1.262 265 Y HN 0.169 nan 8.280 nan 0.000 0.550 266 V N 9.122 128.520 119.914 -0.860 0.000 2.808 266 V HA 0.490 4.611 4.120 0.001 0.000 0.308 266 V C -2.434 173.123 176.094 -0.894 0.000 1.099 266 V CA -2.300 59.533 62.300 -0.778 0.000 0.920 266 V CB 2.054 33.681 31.823 -0.326 0.000 1.014 266 V HN 0.788 nan 8.190 nan 0.000 0.425 267 P HA 0.180 nan 4.420 nan 0.000 0.267 267 P C -0.012 177.186 177.300 -0.169 0.000 1.200 267 P CA -0.034 62.896 63.100 -0.283 0.000 0.772 267 P CB 0.474 32.123 31.700 -0.085 0.000 0.855 268 K N 1.345 121.694 120.400 -0.085 0.000 2.486 268 K HA -0.037 4.283 4.320 0.001 0.000 0.194 268 K C 0.189 176.772 176.600 -0.028 0.000 1.033 268 K CA 1.119 57.373 56.287 -0.054 0.000 1.004 268 K CB 0.199 32.686 32.500 -0.021 0.000 0.798 268 K HN 0.435 nan 8.250 nan 0.000 0.495 269 Q N 0.477 120.265 119.800 -0.019 0.000 2.289 269 Q HA 0.440 4.781 4.340 0.001 0.000 0.270 269 Q C -1.604 174.397 176.000 0.003 0.000 1.038 269 Q CA -0.630 55.173 55.803 0.001 0.000 0.812 269 Q CB 2.268 31.016 28.738 0.015 0.000 1.300 269 Q HN 0.077 nan 8.270 nan 0.000 0.427 270 L N 1.118 122.347 121.223 0.011 0.000 2.370 270 L HA 0.594 4.935 4.340 0.001 0.000 0.266 270 L C -1.058 175.831 176.870 0.032 0.000 1.002 270 L CA -0.938 53.913 54.840 0.018 0.000 0.818 270 L CB 2.201 44.269 42.059 0.014 0.000 1.325 270 L HN 0.566 nan 8.230 nan 0.000 0.418 271 D N -0.243 120.178 120.400 0.034 0.000 2.381 271 D HA 0.215 4.856 4.640 0.001 0.000 0.235 271 D C 0.474 176.798 176.300 0.041 0.000 1.068 271 D CA -0.016 54.006 54.000 0.037 0.000 0.832 271 D CB 1.986 42.806 40.800 0.032 0.000 1.101 271 D HN 0.414 nan 8.370 nan 0.000 0.515 272 S N 2.640 118.369 115.700 0.049 0.000 2.496 272 S HA 0.305 4.776 4.470 0.001 0.000 0.224 272 S C 0.831 175.458 174.600 0.045 0.000 0.996 272 S CA 0.827 59.059 58.200 0.053 0.000 0.927 272 S CB -0.551 62.689 63.200 0.067 0.000 0.774 272 S HN 0.902 nan 8.310 nan 0.000 0.524 273 G N -0.131 108.692 108.800 0.038 0.000 2.712 273 G HA2 -0.058 3.903 3.960 0.001 0.000 0.686 273 G HA3 -0.058 3.903 3.960 0.001 0.000 0.686 273 G C -0.358 174.559 174.900 0.029 0.000 1.321 273 G CA -0.653 44.464 45.100 0.029 0.000 0.813 273 G HN 1.574 nan 8.290 nan 0.000 0.599 274 C N -0.368 118.943 119.300 0.018 0.000 3.312 274 C HA 1.105 5.565 4.460 0.001 0.000 0.332 274 C C 0.084 175.075 174.990 0.001 0.000 1.340 274 C CA -0.055 58.970 59.018 0.011 0.000 1.265 274 C CB 1.256 29.002 27.740 0.010 0.000 1.563 274 C HN 2.839 nan 8.230 nan 0.000 0.471 275 A N 1.020 123.836 122.820 -0.007 0.000 2.414 275 A HA 0.831 5.152 4.320 0.001 0.000 0.306 275 A C -1.318 176.256 177.584 -0.018 0.000 1.054 275 A CA -0.482 51.548 52.037 -0.011 0.000 0.724 275 A CB 1.400 20.392 19.000 -0.013 0.000 1.267 275 A HN 1.943 nan 8.150 nan 0.000 0.418 276 L N 3.222 124.436 121.223 -0.014 0.000 2.264 276 L HA 0.761 5.102 4.340 0.001 0.000 0.289 276 L C -0.538 176.324 176.870 -0.014 0.000 1.044 276 L CA -0.302 54.528 54.840 -0.016 0.000 0.807 276 L CB 0.678 42.731 42.059 -0.010 0.000 1.192 276 L HN 0.621 nan 8.230 nan 0.000 0.425 277 I N 1.368 121.927 120.570 -0.018 0.000 2.530 277 I HA 0.775 4.945 4.170 0.001 0.000 0.297 277 I C -0.442 175.673 176.117 -0.002 0.000 1.011 277 I CA -0.160 61.133 61.300 -0.011 0.000 1.107 277 I CB 2.279 40.270 38.000 -0.015 0.000 1.285 277 I HN 0.482 nan 8.210 nan 0.000 0.436 278 T N 3.735 118.293 114.554 0.007 0.000 2.893 278 T HA 0.518 4.868 4.350 0.001 0.000 0.293 278 T C -0.854 173.858 174.700 0.021 0.000 1.027 278 T CA -0.766 61.343 62.100 0.016 0.000 0.988 278 T CB 1.661 70.536 68.868 0.012 0.000 1.043 278 T HN 0.819 nan 8.240 nan 0.000 0.461 279 K N 2.209 122.627 120.400 0.031 0.000 2.235 279 K HA 0.575 4.896 4.320 0.001 0.000 0.266 279 K C -0.286 176.328 176.600 0.022 0.000 0.980 279 K CA -0.598 55.706 56.287 0.029 0.000 0.849 279 K CB 1.066 33.591 32.500 0.042 0.000 1.098 279 K HN 0.360 nan 8.250 nan 0.000 0.445 280 D N 0.000 120.409 120.400 0.015 0.000 6.856 280 D HA 0.000 4.641 4.640 0.001 0.000 0.175 280 D CA 0.000 54.007 54.000 0.011 0.000 0.868 280 D CB 0.000 40.805 40.800 0.008 0.000 0.688 280 D HN 0.000 nan 8.370 nan 0.000 0.683