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 2bwg_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRIDADLKLD FKDVLLRPKR SSLKSRAEVD LERTFTFRNS KQTYSGIPII DATA SEQUENCE VANMDTVGTF EMAAVMSQHS MFTAIHKHYS LDDWKLFATN HPECLQNVAV DATA SEQUENCE SSGSGQNDLE KMTSILEAVP QVKFICLDVA NGYSEHFVEF VKLVRAKFPE DATA SEQUENCE HTIMAGNVVT GEMVEELILS GADIIKVGVG PGSVCTTRTK TGVGYPQLSA DATA SEQUENCE VIECADSAHG LKGHIISDGG CTCPGDVAKA FGAGADFVML GGMFSGHTEC DATA SEQUENCE AGEVIERNGR KLKLFYGMSS DTAMNKHXXG VAEYRASEGK TVEVPYKGDV DATA SEQUENCE ENTILDILGG LRSTCTYVGA AKLKELSRRA TFIRVTQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.013 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 R N 1.286 121.779 120.500 -0.012 0.000 2.410 3 R HA 0.801 5.142 4.340 0.002 0.000 0.288 3 R C -0.003 176.287 176.300 -0.017 0.000 1.051 3 R CA -0.295 55.797 56.100 -0.012 0.000 1.021 3 R CB 0.653 30.948 30.300 -0.008 0.000 1.032 3 R HN 0.458 nan 8.270 nan 0.000 0.481 4 I N 2.161 122.720 120.570 -0.018 0.000 2.336 4 I HA 0.172 4.343 4.170 0.002 0.000 0.292 4 I C -0.120 175.983 176.117 -0.023 0.000 0.991 4 I CA -0.806 60.479 61.300 -0.025 0.000 1.227 4 I CB 1.945 39.929 38.000 -0.026 0.000 1.366 4 I HN 0.678 nan 8.210 nan 0.000 0.466 5 D N 5.112 125.495 120.400 -0.028 0.000 2.401 5 D HA 0.089 4.730 4.640 0.002 0.000 0.254 5 D C 0.895 177.178 176.300 -0.028 0.000 1.192 5 D CA 0.180 54.166 54.000 -0.023 0.000 0.885 5 D CB 1.708 42.492 40.800 -0.027 0.000 1.147 5 D HN 0.719 nan 8.370 nan 0.000 0.478 6 A N 4.267 127.077 122.820 -0.017 0.000 1.902 6 A HA -0.166 4.155 4.320 0.002 0.000 0.217 6 A C 1.065 178.636 177.584 -0.020 0.000 1.181 6 A CA 0.828 52.855 52.037 -0.016 0.000 0.623 6 A CB -0.233 18.762 19.000 -0.008 0.000 0.818 6 A HN 0.651 nan 8.150 nan 0.000 0.443 7 D N -0.050 120.340 120.400 -0.017 0.000 2.434 7 D HA 0.234 4.875 4.640 0.002 0.000 0.252 7 D C -0.201 176.073 176.300 -0.044 0.000 1.185 7 D CA -0.153 53.835 54.000 -0.020 0.000 0.886 7 D CB 0.176 40.973 40.800 -0.005 0.000 1.148 7 D HN 0.149 nan 8.370 nan 0.000 0.483 8 L N 4.398 125.594 121.223 -0.045 0.000 2.410 8 L HA 0.242 4.584 4.340 0.002 0.000 0.273 8 L C -0.361 176.460 176.870 -0.082 0.000 1.152 8 L CA 0.054 54.854 54.840 -0.066 0.000 0.855 8 L CB 0.474 42.502 42.059 -0.051 0.000 1.129 8 L HN 0.217 nan 8.230 nan 0.000 0.463 9 K N 6.793 127.114 120.400 -0.133 0.000 2.213 9 K HA 0.452 4.773 4.320 0.002 0.000 0.270 9 K C -0.838 175.676 176.600 -0.143 0.000 1.002 9 K CA -0.350 55.842 56.287 -0.159 0.000 0.868 9 K CB 1.356 33.660 32.500 -0.328 0.000 1.093 9 K HN 0.614 nan 8.250 nan 0.000 0.454 10 L N 1.644 122.796 121.223 -0.119 0.000 2.343 10 L HA 0.353 4.694 4.340 0.002 0.000 0.275 10 L C 0.737 177.502 176.870 -0.175 0.000 1.056 10 L CA -0.651 54.115 54.840 -0.123 0.000 0.804 10 L CB 1.092 43.087 42.059 -0.107 0.000 1.203 10 L HN 0.533 nan 8.230 nan 0.000 0.440 11 D N 0.161 120.454 120.400 -0.179 0.000 2.564 11 D HA 0.231 4.872 4.640 0.002 0.000 0.273 11 D C 0.777 176.956 176.300 -0.202 0.000 1.192 11 D CA -0.386 53.438 54.000 -0.293 0.000 1.080 11 D CB 1.278 41.937 40.800 -0.236 0.000 1.160 11 D HN 0.214 nan 8.370 nan 0.000 0.607 12 F N 0.531 120.461 119.950 -0.034 0.000 2.234 12 F HA -0.075 4.453 4.527 0.002 0.000 0.299 12 F C 2.319 178.120 175.800 0.002 0.000 1.087 12 F CA 0.974 58.962 58.000 -0.020 0.000 1.340 12 F CB -0.589 38.412 39.000 0.001 0.000 1.031 12 F HN 0.371 nan 8.300 nan 0.000 0.500 13 K N -0.153 120.348 120.400 0.169 0.000 2.283 13 K HA -0.126 4.195 4.320 0.002 0.000 0.202 13 K C 1.150 177.794 176.600 0.073 0.000 1.048 13 K CA 1.842 58.193 56.287 0.107 0.000 0.948 13 K CB -0.405 32.134 32.500 0.065 0.000 0.742 13 K HN 0.131 nan 8.250 nan 0.000 0.458 14 D N 1.204 121.633 120.400 0.048 0.000 2.347 14 D HA -0.019 4.622 4.640 0.002 0.000 0.213 14 D C 0.607 176.939 176.300 0.054 0.000 0.985 14 D CA 0.833 54.850 54.000 0.028 0.000 0.879 14 D CB 0.512 41.304 40.800 -0.014 0.000 0.919 14 D HN 0.262 nan 8.370 nan 0.000 0.526 15 V N -1.961 118.009 119.914 0.094 0.000 3.074 15 V HA 0.673 4.794 4.120 0.002 0.000 0.314 15 V C -0.641 175.580 176.094 0.212 0.000 1.117 15 V CA -1.018 61.376 62.300 0.156 0.000 1.014 15 V CB 2.597 34.519 31.823 0.165 0.000 1.057 15 V HN -0.193 nan 8.190 nan 0.000 0.438 16 L N 1.322 122.691 121.223 0.245 0.000 2.371 16 L HA 0.596 4.937 4.340 0.002 0.000 0.262 16 L C -0.847 176.155 176.870 0.220 0.000 1.006 16 L CA -0.730 54.236 54.840 0.211 0.000 0.818 16 L CB 2.325 44.456 42.059 0.120 0.000 1.354 16 L HN 0.568 nan 8.230 nan 0.000 0.415 17 L N 2.224 123.512 121.223 0.110 0.000 2.349 17 L HA 0.402 4.744 4.340 0.002 0.000 0.275 17 L C 0.349 177.202 176.870 -0.028 0.000 1.115 17 L CA -0.151 54.645 54.840 -0.073 0.000 0.820 17 L CB 0.906 42.893 42.059 -0.120 0.000 1.135 17 L HN 0.518 nan 8.230 nan 0.000 0.445 18 R N 5.279 125.743 120.500 -0.059 0.000 2.340 18 R HA 0.315 4.656 4.340 0.002 0.000 0.300 18 R C -2.347 173.943 176.300 -0.017 0.000 1.069 18 R CA -1.395 54.691 56.100 -0.023 0.000 0.984 18 R CB 0.867 31.153 30.300 -0.022 0.000 1.003 18 R HN 0.298 nan 8.270 nan 0.000 0.459 19 P HA 0.202 nan 4.420 nan 0.000 0.274 19 P C -1.359 175.946 177.300 0.007 0.000 1.231 19 P CA -0.184 62.926 63.100 0.017 0.000 0.790 19 P CB 1.086 32.779 31.700 -0.011 0.000 0.951 20 K N 0.926 121.338 120.400 0.020 0.000 2.482 20 K HA 0.407 4.728 4.320 0.002 0.000 0.257 20 K C -0.101 176.509 176.600 0.017 0.000 0.969 20 K CA -0.938 55.355 56.287 0.010 0.000 0.842 20 K CB 2.318 34.819 32.500 0.002 0.000 1.359 20 K HN 0.312 nan 8.250 nan 0.000 0.441 21 R N 1.114 121.620 120.500 0.010 0.000 2.570 21 R HA 0.135 4.476 4.340 0.002 0.000 0.277 21 R C 0.098 176.405 176.300 0.012 0.000 1.039 21 R CA 0.219 56.325 56.100 0.010 0.000 1.065 21 R CB 0.439 30.742 30.300 0.005 0.000 0.964 21 R HN 0.832 nan 8.270 nan 0.000 0.428 22 S N -0.123 115.587 115.700 0.015 0.000 2.727 22 S HA 0.223 4.694 4.470 0.002 0.000 0.278 22 S C -0.104 174.502 174.600 0.011 0.000 1.186 22 S CA -0.963 57.243 58.200 0.011 0.000 0.836 22 S CB 1.755 64.962 63.200 0.012 0.000 1.186 22 S HN 0.336 nan 8.310 nan 0.000 0.499 23 S N 0.204 115.907 115.700 0.005 0.000 2.557 23 S HA 0.370 4.841 4.470 0.002 0.000 0.223 23 S C -0.007 174.595 174.600 0.004 0.000 0.969 23 S CA -0.437 57.765 58.200 0.003 0.000 0.927 23 S CB -0.617 62.581 63.200 -0.003 0.000 0.806 23 S HN 0.506 nan 8.310 nan 0.000 0.489 24 L N 1.616 122.843 121.223 0.007 0.000 2.260 24 L HA 0.488 4.829 4.340 0.002 0.000 0.289 24 L C 1.291 178.174 176.870 0.021 0.000 1.057 24 L CA -0.662 54.179 54.840 0.002 0.000 0.811 24 L CB 0.373 42.424 42.059 -0.013 0.000 1.184 24 L HN 0.063 nan 8.230 nan 0.000 0.429 25 K N 2.421 122.831 120.400 0.017 0.000 2.029 25 K HA 0.058 4.379 4.320 0.002 0.000 0.205 25 K C 1.140 177.763 176.600 0.038 0.000 1.042 25 K CA 1.194 57.501 56.287 0.033 0.000 0.949 25 K CB 0.035 32.547 32.500 0.021 0.000 0.740 25 K HN 0.588 nan 8.250 nan 0.000 0.442 26 S N -0.113 115.593 115.700 0.010 0.000 2.549 26 S HA 0.348 4.820 4.470 0.002 0.000 0.297 26 S C 1.147 175.724 174.600 -0.037 0.000 1.115 26 S CA -0.216 57.983 58.200 -0.001 0.000 1.059 26 S CB 1.517 64.717 63.200 -0.001 0.000 1.046 26 S HN 0.496 nan 8.310 nan 0.000 0.506 27 R N 2.584 123.049 120.500 -0.059 0.000 2.189 27 R HA 0.072 4.413 4.340 0.002 0.000 0.218 27 R C 1.703 177.962 176.300 -0.070 0.000 1.074 27 R CA 1.357 57.397 56.100 -0.101 0.000 0.991 27 R CB -0.745 29.478 30.300 -0.127 0.000 0.883 27 R HN 0.559 nan 8.270 nan 0.000 0.457 28 A N 1.928 124.722 122.820 -0.043 0.000 2.015 28 A HA -0.124 4.197 4.320 0.002 0.000 0.219 28 A C 1.737 179.299 177.584 -0.037 0.000 1.163 28 A CA 1.224 53.242 52.037 -0.033 0.000 0.646 28 A CB -0.266 18.723 19.000 -0.020 0.000 0.806 28 A HN 0.544 nan 8.150 nan 0.000 0.448 29 E N -0.136 120.041 120.200 -0.039 0.000 2.267 29 E HA -0.046 4.305 4.350 0.002 0.000 0.197 29 E C -0.040 176.529 176.600 -0.051 0.000 0.998 29 E CA 0.481 56.857 56.400 -0.040 0.000 0.830 29 E CB -0.237 29.441 29.700 -0.035 0.000 0.751 29 E HN 0.400 nan 8.360 nan 0.000 0.491 30 V N 2.262 122.138 119.914 -0.064 0.000 2.555 30 V HA 0.018 4.139 4.120 0.002 0.000 0.286 30 V C -0.086 175.963 176.094 -0.074 0.000 1.044 30 V CA -0.281 61.973 62.300 -0.077 0.000 1.026 30 V CB 1.129 32.893 31.823 -0.097 0.000 0.981 30 V HN 0.026 nan 8.190 nan 0.000 0.480 31 D N 3.745 124.096 120.400 -0.082 0.000 2.359 31 D HA 0.313 4.954 4.640 0.002 0.000 0.230 31 D C 0.724 176.957 176.300 -0.112 0.000 1.118 31 D CA -0.129 53.819 54.000 -0.087 0.000 0.844 31 D CB 1.101 41.848 40.800 -0.088 0.000 1.059 31 D HN 0.418 nan 8.370 nan 0.000 0.493 32 L N 2.271 123.432 121.223 -0.103 0.000 2.375 32 L HA 0.121 4.462 4.340 0.002 0.000 0.215 32 L C 0.940 177.725 176.870 -0.142 0.000 1.108 32 L CA 0.278 55.040 54.840 -0.130 0.000 0.830 32 L CB -0.137 41.870 42.059 -0.086 0.000 0.959 32 L HN 0.403 nan 8.230 nan 0.000 0.457 33 E N 1.652 121.782 120.200 -0.117 0.000 2.452 33 E HA 0.061 4.412 4.350 0.002 0.000 0.261 33 E C -0.054 176.417 176.600 -0.216 0.000 0.987 33 E CA 0.455 56.772 56.400 -0.140 0.000 0.926 33 E CB 0.785 30.408 29.700 -0.129 0.000 0.934 33 E HN 0.134 nan 8.360 nan 0.000 0.452 34 R N 1.299 121.631 120.500 -0.280 0.000 2.686 34 R HA 0.323 4.664 4.340 0.002 0.000 0.286 34 R C -0.946 175.002 176.300 -0.587 0.000 0.969 34 R CA -0.554 55.259 56.100 -0.479 0.000 0.898 34 R CB 2.279 32.200 30.300 -0.632 0.000 1.183 34 R HN 0.368 nan 8.270 nan 0.000 0.456 35 T N 3.697 117.879 114.554 -0.621 0.000 2.758 35 T HA 0.524 4.875 4.350 0.002 0.000 0.285 35 T C -1.061 173.290 174.700 -0.581 0.000 0.981 35 T CA -0.168 61.647 62.100 -0.474 0.000 0.965 35 T CB 0.228 68.930 68.868 -0.278 0.000 0.927 35 T HN 0.186 nan 8.240 nan 0.000 0.448 36 F N 1.581 121.469 119.950 -0.103 0.000 2.495 36 F HA 0.479 5.007 4.527 0.002 0.000 0.327 36 F C 0.767 176.278 175.800 -0.482 0.000 1.103 36 F CA -0.958 56.852 58.000 -0.316 0.000 0.949 36 F CB 2.014 40.682 39.000 -0.553 0.000 1.142 36 F HN 0.279 nan 8.300 nan 0.000 0.457 37 T N 4.268 118.732 114.554 -0.149 0.000 2.788 37 T HA 0.468 4.819 4.350 0.002 0.000 0.296 37 T C -0.511 174.151 174.700 -0.063 0.000 1.009 37 T CA -0.426 61.572 62.100 -0.169 0.000 0.949 37 T CB -0.098 68.759 68.868 -0.018 0.000 0.946 37 T HN 0.098 nan 8.240 nan 0.000 0.453 38 F N 1.834 121.904 119.950 0.201 0.000 2.450 38 F HA 0.374 4.902 4.527 0.002 0.000 0.339 38 F C 1.929 177.813 175.800 0.140 0.000 1.146 38 F CA -1.079 57.041 58.000 0.201 0.000 1.267 38 F CB 0.626 39.671 39.000 0.074 0.000 1.178 38 F HN 0.455 nan 8.300 nan 0.000 0.585 39 R N 1.036 121.740 120.500 0.340 0.000 2.073 39 R HA -0.096 4.245 4.340 0.002 0.000 0.229 39 R C 1.211 177.582 176.300 0.118 0.000 1.120 39 R CA 1.495 57.699 56.100 0.173 0.000 0.967 39 R CB -0.003 30.367 30.300 0.117 0.000 0.862 39 R HN 0.647 nan 8.270 nan 0.000 0.436 40 N N -0.358 118.407 118.700 0.108 0.000 2.499 40 N HA -0.071 4.670 4.740 0.002 0.000 0.182 40 N C 1.735 177.275 175.510 0.050 0.000 1.034 40 N CA 1.292 54.372 53.050 0.051 0.000 0.882 40 N CB 0.133 38.626 38.487 0.010 0.000 1.125 40 N HN 0.229 nan 8.380 nan 0.000 0.436 41 S N 0.942 116.681 115.700 0.065 0.000 2.428 41 S HA 0.003 4.474 4.470 0.002 0.000 0.230 41 S C 0.778 175.424 174.600 0.077 0.000 1.014 41 S CA 0.599 58.828 58.200 0.047 0.000 0.957 41 S CB 0.036 63.233 63.200 -0.005 0.000 0.784 41 S HN 0.048 nan 8.310 nan 0.000 0.499 42 K N -0.249 120.225 120.400 0.123 0.000 3.349 42 K HA -0.129 4.192 4.320 0.002 0.000 0.310 42 K C -0.373 176.286 176.600 0.100 0.000 1.267 42 K CA 1.096 57.445 56.287 0.103 0.000 0.920 42 K CB -1.962 30.575 32.500 0.060 0.000 1.240 42 K HN 0.580 nan 8.250 nan 0.000 0.453 43 Q N 0.347 120.238 119.800 0.151 0.000 2.443 43 Q HA 0.253 4.594 4.340 0.002 0.000 0.232 43 Q C 0.266 176.336 176.000 0.117 0.000 1.026 43 Q CA 0.437 56.325 55.803 0.141 0.000 0.924 43 Q CB 0.703 29.531 28.738 0.151 0.000 1.256 43 Q HN 0.061 nan 8.270 nan 0.000 0.519 44 T N 1.554 116.161 114.554 0.088 0.000 2.807 44 T HA 0.424 4.775 4.350 0.002 0.000 0.279 44 T C -1.190 173.608 174.700 0.164 0.000 0.993 44 T CA -0.461 61.654 62.100 0.025 0.000 0.970 44 T CB 0.489 69.356 68.868 -0.001 0.000 0.950 44 T HN 0.418 nan 8.240 nan 0.000 0.441 45 Y N 1.821 122.137 120.300 0.027 0.000 2.429 45 Y HA 0.708 5.259 4.550 0.002 0.000 0.342 45 Y C -0.513 175.457 175.900 0.116 0.000 1.004 45 Y CA -0.639 57.617 58.100 0.260 0.000 1.075 45 Y CB 1.768 40.609 38.460 0.635 0.000 1.214 45 Y HN 0.561 nan 8.280 nan 0.000 0.455 46 S N 3.435 118.680 115.700 -0.758 0.000 2.571 46 S HA 0.893 5.364 4.470 0.002 0.000 0.284 46 S C -0.612 173.432 174.600 -0.927 0.000 1.128 46 S CA 0.193 57.927 58.200 -0.776 0.000 0.970 46 S CB 1.045 64.045 63.200 -0.334 0.000 1.039 46 S HN 1.428 nan 8.310 nan 0.000 0.485 47 G N 2.546 110.928 108.800 -0.696 0.000 2.317 47 G HA2 0.266 4.227 3.960 0.002 0.000 0.293 47 G HA3 0.266 4.227 3.960 0.002 0.000 0.293 47 G C -1.702 173.227 174.900 0.049 0.000 1.287 47 G CA -0.882 44.100 45.100 -0.197 0.000 0.850 47 G HN 0.692 nan 8.290 nan 0.000 0.515 48 I N 2.388 123.057 120.570 0.165 0.000 2.363 48 I HA 0.228 4.399 4.170 0.002 0.000 0.292 48 I C -1.666 174.646 176.117 0.326 0.000 1.075 48 I CA -1.496 59.904 61.300 0.168 0.000 1.333 48 I CB 1.534 39.621 38.000 0.145 0.000 1.415 48 I HN 0.157 nan 8.210 nan 0.000 0.502 49 P HA 0.240 nan 4.420 nan 0.000 0.228 49 P C -0.301 177.324 177.300 0.542 0.000 1.748 49 P CA 0.264 63.577 63.100 0.355 0.000 0.909 49 P CB -0.294 31.381 31.700 -0.041 0.000 1.882 50 I N 1.117 121.983 120.570 0.494 0.000 2.378 50 I HA 0.377 4.548 4.170 0.002 0.000 0.291 50 I C 0.428 176.802 176.117 0.427 0.000 0.992 50 I CA -1.003 60.575 61.300 0.463 0.000 1.154 50 I CB 1.954 40.201 38.000 0.413 0.000 1.315 50 I HN -0.126 nan 8.210 nan 0.000 0.448 51 I N 6.333 127.134 120.570 0.385 0.000 2.404 51 I HA 0.330 4.501 4.170 0.002 0.000 0.293 51 I C -0.295 176.001 176.117 0.299 0.000 0.992 51 I CA -0.969 60.534 61.300 0.338 0.000 1.149 51 I CB 1.982 40.138 38.000 0.259 0.000 1.315 51 I HN 0.155 nan 8.210 nan 0.000 0.446 52 V N 5.574 125.590 119.914 0.171 0.000 2.530 52 V HA 0.334 4.455 4.120 0.002 0.000 0.282 52 V C 0.821 177.005 176.094 0.149 0.000 1.048 52 V CA -0.559 61.815 62.300 0.123 0.000 0.997 52 V CB 1.073 32.800 31.823 -0.160 0.000 0.987 52 V HN 0.861 nan 8.190 nan 0.000 0.477 53 A N 4.324 127.260 122.820 0.194 0.000 2.425 53 A HA 0.275 4.596 4.320 0.002 0.000 0.242 53 A C 0.876 178.530 177.584 0.118 0.000 1.077 53 A CA -0.410 51.714 52.037 0.145 0.000 0.781 53 A CB -0.018 19.071 19.000 0.150 0.000 1.020 53 A HN 0.990 nan 8.150 nan 0.000 0.494 54 N N 1.941 120.701 118.700 0.101 0.000 3.111 54 N HA 0.135 4.876 4.740 0.002 0.000 0.302 54 N C -0.451 175.140 175.510 0.136 0.000 1.317 54 N CA 0.211 53.336 53.050 0.124 0.000 1.151 54 N CB -0.410 38.163 38.487 0.143 0.000 1.456 54 N HN 0.598 nan 8.380 nan 0.000 0.547 55 M N -0.589 119.065 119.600 0.091 0.000 2.471 55 M HA 0.213 4.694 4.480 0.002 0.000 0.309 55 M C 0.939 177.182 176.300 -0.094 0.000 1.186 55 M CA -0.688 54.610 55.300 -0.003 0.000 1.008 55 M CB 1.082 33.673 32.600 -0.014 0.000 1.551 55 M HN 0.015 nan 8.290 nan 0.000 0.477 56 D N 0.413 120.620 120.400 -0.321 0.000 2.149 56 D HA -0.126 4.516 4.640 0.002 0.000 0.198 56 D C 1.588 177.642 176.300 -0.410 0.000 0.990 56 D CA 1.975 55.632 54.000 -0.572 0.000 0.839 56 D CB 0.185 40.704 40.800 -0.468 0.000 0.948 56 D HN 0.744 nan 8.370 nan 0.000 0.460 57 T N -1.085 113.314 114.554 -0.258 0.000 3.031 57 T HA 0.001 4.352 4.350 0.002 0.000 0.254 57 T C 2.195 176.921 174.700 0.042 0.000 1.060 57 T CA 0.715 62.776 62.100 -0.064 0.000 1.135 57 T CB -0.087 68.796 68.868 0.025 0.000 0.896 57 T HN 0.111 nan 8.240 nan 0.000 0.472 58 V N -0.788 119.179 119.914 0.088 0.000 2.949 58 V HA 0.498 4.619 4.120 0.002 0.000 0.245 58 V C 1.826 177.941 176.094 0.035 0.000 1.086 58 V CA 0.600 62.957 62.300 0.096 0.000 1.097 58 V CB -1.019 30.914 31.823 0.182 0.000 0.762 58 V HN 0.416 nan 8.190 nan 0.000 0.470 59 G N 2.910 111.747 108.800 0.061 0.000 3.458 59 G HA2 0.418 4.379 3.960 0.002 0.000 0.256 59 G HA3 0.418 4.379 3.960 0.002 0.000 0.256 59 G C 0.362 175.280 174.900 0.030 0.000 0.938 59 G CA 0.633 45.755 45.100 0.038 0.000 1.890 59 G HN 0.739 nan 8.290 nan 0.000 0.639 60 T N -2.884 111.641 114.554 -0.048 0.000 2.948 60 T HA 0.513 4.864 4.350 0.002 0.000 0.285 60 T C 0.914 175.412 174.700 -0.337 0.000 1.019 60 T CA -0.757 61.298 62.100 -0.075 0.000 1.013 60 T CB 1.214 70.113 68.868 0.051 0.000 1.117 60 T HN -0.064 nan 8.240 nan 0.000 0.533 61 F N 0.593 120.318 119.950 -0.375 0.000 2.234 61 F HA 0.143 4.671 4.527 0.003 0.000 0.299 61 F C 2.385 177.947 175.800 -0.397 0.000 1.087 61 F CA 0.798 58.317 58.000 -0.802 0.000 1.340 61 F CB -0.915 37.440 39.000 -1.076 0.000 1.031 61 F HN 0.578 nan 8.300 nan 0.000 0.500 62 E N -0.589 119.593 120.200 -0.031 0.000 2.106 62 E HA -0.196 4.155 4.350 0.002 0.000 0.192 62 E C 2.111 178.678 176.600 -0.054 0.000 0.984 62 E CA 0.952 57.339 56.400 -0.020 0.000 0.806 62 E CB -0.465 29.257 29.700 0.037 0.000 0.750 62 E HN 0.233 nan 8.360 nan 0.000 0.458 63 M N 0.336 119.890 119.600 -0.077 0.000 2.132 63 M HA -0.019 4.462 4.480 0.002 0.000 0.263 63 M C 1.985 178.202 176.300 -0.139 0.000 1.065 63 M CA 1.569 56.798 55.300 -0.117 0.000 1.122 63 M CB -0.321 32.190 32.600 -0.149 0.000 1.365 63 M HN 0.126 nan 8.290 nan 0.000 0.411 64 A N -0.397 122.335 122.820 -0.147 0.000 1.933 64 A HA -0.009 4.312 4.320 0.002 0.000 0.218 64 A C 2.301 179.874 177.584 -0.017 0.000 1.175 64 A CA 1.894 53.869 52.037 -0.103 0.000 0.628 64 A CB -1.303 17.630 19.000 -0.112 0.000 0.814 64 A HN 0.604 nan 8.150 nan 0.000 0.444 65 A N -0.817 121.981 122.820 -0.036 0.000 2.015 65 A HA 0.105 4.426 4.320 0.002 0.000 0.219 65 A C 2.165 179.736 177.584 -0.022 0.000 1.163 65 A CA 1.607 53.601 52.037 -0.070 0.000 0.646 65 A CB -0.561 18.268 19.000 -0.285 0.000 0.806 65 A HN 0.340 nan 8.150 nan 0.000 0.448 66 V N -0.334 119.569 119.914 -0.020 0.000 2.346 66 V HA -0.195 3.926 4.120 0.002 0.000 0.244 66 V C 2.614 178.756 176.094 0.080 0.000 1.037 66 V CA 1.696 64.010 62.300 0.024 0.000 1.029 66 V CB -0.563 31.263 31.823 0.005 0.000 0.663 66 V HN 0.461 nan 8.190 nan 0.000 0.454 67 M N -0.283 119.324 119.600 0.012 0.000 2.108 67 M HA -0.152 4.329 4.480 0.002 0.000 0.261 67 M C 2.443 178.801 176.300 0.098 0.000 1.066 67 M CA 1.628 56.947 55.300 0.032 0.000 1.107 67 M CB -1.565 30.981 32.600 -0.089 0.000 1.356 67 M HN 0.330 nan 8.290 nan 0.000 0.406 68 S N 0.060 115.793 115.700 0.055 0.000 2.382 68 S HA -0.172 4.299 4.470 0.002 0.000 0.228 68 S C 1.863 176.485 174.600 0.038 0.000 1.027 68 S CA 1.116 59.353 58.200 0.062 0.000 0.991 68 S CB -0.137 63.094 63.200 0.052 0.000 0.823 68 S HN 0.506 nan 8.310 nan 0.000 0.469 69 Q N -0.318 119.476 119.800 -0.010 0.000 2.197 69 Q HA -0.139 4.202 4.340 0.002 0.000 0.207 69 Q C 0.917 176.786 176.000 -0.218 0.000 0.984 69 Q CA 1.178 56.904 55.803 -0.129 0.000 0.869 69 Q CB -0.146 28.462 28.738 -0.217 0.000 0.906 69 Q HN 0.661 nan 8.270 nan 0.000 0.426 70 H N -1.243 117.843 119.070 0.025 0.000 2.519 70 H HA 0.211 4.768 4.556 0.002 0.000 0.289 70 H C 0.422 175.781 175.328 0.052 0.000 1.040 70 H CA 0.027 56.095 56.048 0.034 0.000 1.165 70 H CB 0.693 30.478 29.762 0.039 0.000 1.462 70 H HN 0.072 nan 8.280 nan 0.000 0.555 71 S N 0.685 116.462 115.700 0.128 0.000 3.521 71 S HA -0.196 4.275 4.470 0.002 0.000 0.328 71 S C 0.453 175.180 174.600 0.210 0.000 1.165 71 S CA 0.500 58.778 58.200 0.129 0.000 0.941 71 S CB -1.162 62.080 63.200 0.071 0.000 0.951 71 S HN 0.431 nan 8.310 nan 0.000 0.539 72 M N -0.066 119.671 119.600 0.227 0.000 2.528 72 M HA 0.651 5.132 4.480 0.002 0.000 0.318 72 M C -0.142 176.323 176.300 0.276 0.000 1.195 72 M CA -0.387 55.075 55.300 0.270 0.000 1.000 72 M CB 0.987 33.710 32.600 0.205 0.000 1.615 72 M HN 0.252 nan 8.290 nan 0.000 0.469 73 F N 0.020 120.058 119.950 0.147 0.000 2.458 73 F HA 0.535 5.063 4.527 0.002 0.000 0.330 73 F C -0.490 175.314 175.800 0.008 0.000 1.082 73 F CA -0.164 57.884 58.000 0.079 0.000 0.995 73 F CB 1.556 40.588 39.000 0.054 0.000 1.170 73 F HN 0.363 nan 8.300 nan 0.000 0.478 74 T N 4.367 118.639 114.554 -0.469 0.000 2.840 74 T HA 0.620 4.971 4.350 0.002 0.000 0.287 74 T C -0.755 173.775 174.700 -0.283 0.000 0.991 74 T CA -0.561 61.378 62.100 -0.269 0.000 0.964 74 T CB 1.237 69.948 68.868 -0.261 0.000 0.954 74 T HN 0.730 nan 8.240 nan 0.000 0.438 75 A N 4.731 127.549 122.820 -0.003 0.000 2.310 75 A HA 0.577 4.898 4.320 0.002 0.000 0.300 75 A C 0.297 177.898 177.584 0.029 0.000 1.269 75 A CA -0.586 51.497 52.037 0.076 0.000 0.909 75 A CB -0.163 18.924 19.000 0.145 0.000 1.144 75 A HN 0.755 nan 8.150 nan 0.000 0.540 76 I N 4.963 125.546 120.570 0.022 0.000 2.441 76 I HA 0.077 4.248 4.170 0.002 0.000 0.287 76 I C 1.248 177.383 176.117 0.030 0.000 1.049 76 I CA -0.004 61.246 61.300 -0.082 0.000 1.381 76 I CB 0.372 38.256 38.000 -0.192 0.000 1.409 76 I HN 0.823 nan 8.210 nan 0.000 0.523 77 H N 6.567 125.644 119.070 0.011 0.000 2.852 77 H HA 0.048 4.606 4.556 0.002 0.000 0.362 77 H C 0.333 175.696 175.328 0.058 0.000 1.122 77 H CA -0.281 55.793 56.048 0.043 0.000 1.419 77 H CB 0.630 30.386 29.762 -0.009 0.000 1.401 77 H HN 0.623 nan 8.280 nan 0.000 0.609 78 K N 1.545 121.984 120.400 0.065 0.000 2.551 78 K HA 0.004 4.325 4.320 0.002 0.000 0.192 78 K C 0.143 176.555 176.600 -0.313 0.000 1.027 78 K CA 0.502 56.704 56.287 -0.143 0.000 1.059 78 K CB 0.019 32.372 32.500 -0.246 0.000 0.831 78 K HN 0.621 nan 8.250 nan 0.000 0.508 79 H N -0.543 118.551 119.070 0.040 0.000 2.652 79 H HA 0.093 4.650 4.556 0.002 0.000 0.274 79 H C -0.456 174.881 175.328 0.014 0.000 1.021 79 H CA -0.411 55.619 56.048 -0.029 0.000 1.187 79 H CB 0.048 29.650 29.762 -0.266 0.000 1.505 79 H HN 0.106 nan 8.280 nan 0.000 0.530 80 Y N 2.751 123.053 120.300 0.002 0.000 2.411 80 Y HA -0.007 4.544 4.550 0.002 0.000 0.333 80 Y C 1.324 177.340 175.900 0.194 0.000 1.186 80 Y CA -0.578 57.529 58.100 0.011 0.000 1.381 80 Y CB 0.711 38.995 38.460 -0.293 0.000 1.273 80 Y HN 0.064 nan 8.280 nan 0.000 0.546 81 S N 2.667 118.608 115.700 0.402 0.000 2.624 81 S HA 0.106 4.577 4.470 0.002 0.000 0.263 81 S C 1.057 175.901 174.600 0.407 0.000 1.287 81 S CA -0.796 57.597 58.200 0.322 0.000 0.990 81 S CB 0.775 64.117 63.200 0.236 0.000 0.950 81 S HN 0.711 nan 8.310 nan 0.000 0.561 82 L N 0.817 122.215 121.223 0.293 0.000 2.013 82 L HA -0.128 4.213 4.340 0.002 0.000 0.212 82 L C 2.026 179.050 176.870 0.255 0.000 1.073 82 L CA 2.101 57.099 54.840 0.263 0.000 0.753 82 L CB -1.149 40.996 42.059 0.144 0.000 0.890 82 L HN 0.809 nan 8.230 nan 0.000 0.432 83 D N -0.452 120.061 120.400 0.189 0.000 2.123 83 D HA -0.195 4.446 4.640 0.002 0.000 0.196 83 D C 1.681 178.061 176.300 0.135 0.000 0.992 83 D CA 1.562 55.647 54.000 0.142 0.000 0.833 83 D CB -0.074 40.793 40.800 0.113 0.000 0.954 83 D HN 0.477 nan 8.370 nan 0.000 0.455 84 D N -0.140 120.363 120.400 0.172 0.000 2.123 84 D HA -0.158 4.483 4.640 0.002 0.000 0.196 84 D C 2.009 178.240 176.300 -0.116 0.000 0.992 84 D CA 0.716 54.773 54.000 0.094 0.000 0.833 84 D CB -0.509 40.447 40.800 0.261 0.000 0.954 84 D HN 0.380 nan 8.370 nan 0.000 0.455 85 W N 1.537 122.835 121.300 -0.003 0.000 2.355 85 W HA -0.066 4.594 4.660 0.001 0.000 0.309 85 W C 2.586 179.053 176.519 -0.086 0.000 1.206 85 W CA 0.768 58.067 57.345 -0.077 0.000 1.284 85 W CB -0.148 29.356 29.460 0.073 0.000 1.145 85 W HN -0.063 nan 8.180 nan 0.000 0.502 86 K N -0.341 120.183 120.400 0.206 0.000 2.063 86 K HA -0.225 4.096 4.320 0.002 0.000 0.208 86 K C 1.891 178.500 176.600 0.016 0.000 1.048 86 K CA 1.559 57.906 56.287 0.101 0.000 0.928 86 K CB -0.776 31.774 32.500 0.084 0.000 0.713 86 K HN 0.058 nan 8.250 nan 0.000 0.442 87 L N 0.331 121.544 121.223 -0.016 0.000 2.093 87 L HA -0.109 4.232 4.340 0.002 0.000 0.208 87 L C 1.971 178.779 176.870 -0.104 0.000 1.085 87 L CA 1.429 56.238 54.840 -0.053 0.000 0.755 87 L CB -0.466 41.573 42.059 -0.034 0.000 0.904 87 L HN 0.080 nan 8.230 nan 0.000 0.435 88 F N 0.094 119.789 119.950 -0.425 0.000 2.186 88 F HA -0.082 4.447 4.527 0.002 0.000 0.299 88 F C 2.244 177.897 175.800 -0.246 0.000 1.090 88 F CA 1.173 58.845 58.000 -0.547 0.000 1.307 88 F CB -0.587 37.536 39.000 -1.461 0.000 1.019 88 F HN 0.119 nan 8.300 nan 0.000 0.489 89 A N -0.596 122.088 122.820 -0.227 0.000 1.898 89 A HA -0.124 4.197 4.320 0.002 0.000 0.216 89 A C 2.200 179.663 177.584 -0.201 0.000 1.181 89 A CA 2.085 54.005 52.037 -0.196 0.000 0.620 89 A CB -1.376 17.620 19.000 -0.008 0.000 0.819 89 A HN 0.405 nan 8.150 nan 0.000 0.442 90 T N 0.762 115.225 114.554 -0.151 0.000 2.708 90 T HA -0.127 4.224 4.350 0.002 0.000 0.266 90 T C 1.727 176.306 174.700 -0.202 0.000 1.037 90 T CA 1.733 63.752 62.100 -0.135 0.000 1.146 90 T CB -0.325 68.489 68.868 -0.092 0.000 0.865 90 T HN 0.486 nan 8.240 nan 0.000 0.435 91 N N 0.137 118.677 118.700 -0.266 0.000 2.409 91 N HA 0.002 4.743 4.740 0.002 0.000 0.174 91 N C 0.434 175.524 175.510 -0.701 0.000 1.037 91 N CA 0.732 53.542 53.050 -0.401 0.000 0.898 91 N CB 0.183 38.482 38.487 -0.313 0.000 1.010 91 N HN 0.462 nan 8.380 nan 0.000 0.445 92 H N -0.375 118.416 119.070 -0.466 0.000 2.535 92 H HA 0.232 4.789 4.556 0.002 0.000 0.232 92 H C -1.638 173.361 175.328 -0.549 0.000 1.405 92 H CA -1.179 54.544 56.048 -0.541 0.000 1.224 92 H CB 1.379 30.684 29.762 -0.761 0.000 1.763 92 H HN 0.140 nan 8.280 nan 0.000 0.529 93 P HA -0.191 nan 4.420 nan 0.000 0.218 93 P C 1.572 178.809 177.300 -0.106 0.000 1.148 93 P CA 1.147 64.139 63.100 -0.180 0.000 0.822 93 P CB 0.382 32.007 31.700 -0.125 0.000 0.784 94 E N -0.044 120.105 120.200 -0.085 0.000 2.265 94 E HA -0.154 4.197 4.350 0.002 0.000 0.196 94 E C 1.407 178.008 176.600 0.002 0.000 0.996 94 E CA 1.184 57.568 56.400 -0.028 0.000 0.832 94 E CB -1.452 28.237 29.700 -0.018 0.000 0.756 94 E HN 0.260 nan 8.360 nan 0.000 0.491 95 C N 0.791 120.076 119.300 -0.024 0.000 2.563 95 C HA 0.262 4.723 4.460 0.002 0.000 0.268 95 C C 2.653 177.711 174.990 0.114 0.000 1.365 95 C CA -0.352 58.697 59.018 0.052 0.000 1.754 95 C CB -0.892 26.914 27.740 0.111 0.000 1.932 95 C HN 0.349 nan 8.230 nan 0.000 0.536 96 L N 1.951 123.225 121.223 0.085 0.000 2.191 96 L HA -0.197 4.144 4.340 0.002 0.000 0.212 96 L C 2.997 180.002 176.870 0.226 0.000 1.103 96 L CA 1.454 56.408 54.840 0.189 0.000 0.769 96 L CB -0.743 41.395 42.059 0.132 0.000 0.908 96 L HN 0.569 nan 8.230 nan 0.000 0.438 97 Q N -0.597 119.326 119.800 0.205 0.000 2.369 97 Q HA -0.109 4.232 4.340 0.002 0.000 0.206 97 Q C 0.764 176.995 176.000 0.385 0.000 0.963 97 Q CA 0.970 56.957 55.803 0.306 0.000 0.894 97 Q CB -0.177 28.708 28.738 0.245 0.000 0.965 97 Q HN 0.539 nan 8.270 nan 0.000 0.475 98 N N 1.221 120.034 118.700 0.187 0.000 2.238 98 N HA 0.140 4.881 4.740 0.002 0.000 0.222 98 N C -0.207 174.780 175.510 -0.872 0.000 1.133 98 N CA 0.289 53.335 53.050 -0.008 0.000 0.854 98 N CB 1.634 40.159 38.487 0.064 0.000 1.041 98 N HN 0.220 nan 8.380 nan 0.000 0.510 99 V N -2.597 116.943 119.914 -0.623 0.000 3.001 99 V HA 0.971 5.092 4.120 0.002 0.000 0.314 99 V C -0.673 175.320 176.094 -0.167 0.000 1.099 99 V CA -1.167 60.757 62.300 -0.628 0.000 0.989 99 V CB 1.793 33.621 31.823 0.008 0.000 1.040 99 V HN -0.024 nan 8.190 nan 0.000 0.434 100 A N 2.031 124.866 122.820 0.025 0.000 2.386 100 A HA 0.853 5.175 4.320 0.002 0.000 0.311 100 A C -0.669 177.093 177.584 0.298 0.000 1.068 100 A CA -0.667 51.563 52.037 0.322 0.000 0.743 100 A CB 1.894 21.148 19.000 0.424 0.000 1.258 100 A HN 1.771 nan 8.150 nan 0.000 0.429 101 V N 1.845 121.870 119.914 0.186 0.000 2.567 101 V HA 0.604 4.726 4.120 0.002 0.000 0.289 101 V C 0.151 176.306 176.094 0.103 0.000 1.049 101 V CA 0.030 62.386 62.300 0.093 0.000 0.969 101 V CB 1.677 33.269 31.823 -0.385 0.000 0.995 101 V HN 0.959 nan 8.190 nan 0.000 0.471 102 S N 4.138 119.925 115.700 0.146 0.000 2.537 102 S HA 0.742 5.213 4.470 0.002 0.000 0.301 102 S C -0.601 174.064 174.600 0.109 0.000 1.092 102 S CA -0.471 57.821 58.200 0.153 0.000 1.048 102 S CB 1.684 65.006 63.200 0.204 0.000 1.053 102 S HN 0.946 nan 8.310 nan 0.000 0.501 103 S N 0.897 116.694 115.700 0.161 0.000 2.533 103 S HA 0.697 5.168 4.470 0.002 0.000 0.271 103 S C 0.083 174.820 174.600 0.229 0.000 1.143 103 S CA -0.552 57.724 58.200 0.128 0.000 0.891 103 S CB 0.982 64.277 63.200 0.158 0.000 1.105 103 S HN 0.886 nan 8.310 nan 0.000 0.468 104 G N 1.210 110.033 108.800 0.039 0.000 2.553 104 G HA2 0.374 4.335 3.960 0.002 0.000 0.278 104 G HA3 0.374 4.335 3.960 0.002 0.000 0.278 104 G C 0.899 175.756 174.900 -0.071 0.000 1.349 104 G CA 0.120 45.251 45.100 0.051 0.000 1.037 104 G HN 1.262 nan 8.290 nan 0.000 0.508 105 S N -1.250 114.271 115.700 -0.299 0.000 2.597 105 S HA 0.320 4.791 4.470 0.002 0.000 0.224 105 S C 1.083 175.326 174.600 -0.595 0.000 0.955 105 S CA 0.140 57.738 58.200 -1.002 0.000 0.933 105 S CB -0.054 62.721 63.200 -0.709 0.000 0.788 105 S HN 0.854 nan 8.310 nan 0.000 0.488 106 G N 0.594 109.236 108.800 -0.263 0.000 2.572 106 G HA2 0.312 4.273 3.960 0.002 0.000 0.261 106 G HA3 0.312 4.273 3.960 0.002 0.000 0.261 106 G C 0.320 175.191 174.900 -0.047 0.000 1.197 106 G CA -0.549 44.478 45.100 -0.122 0.000 0.870 106 G HN 0.365 nan 8.290 nan 0.000 0.548 107 Q N -0.120 119.682 119.800 0.002 0.000 2.084 107 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 107 Q C 2.276 178.302 176.000 0.043 0.000 0.978 107 Q CA 1.421 57.252 55.803 0.047 0.000 0.844 107 Q CB -0.022 28.741 28.738 0.041 0.000 0.898 107 Q HN 0.626 nan 8.270 nan 0.000 0.426 108 N N 0.703 119.412 118.700 0.016 0.000 2.120 108 N HA -0.142 4.599 4.740 0.002 0.000 0.188 108 N C 1.170 176.686 175.510 0.010 0.000 1.024 108 N CA 1.384 54.441 53.050 0.012 0.000 0.852 108 N CB -0.235 38.250 38.487 -0.002 0.000 1.003 108 N HN 0.273 nan 8.380 nan 0.000 0.424 109 D N 0.817 121.212 120.400 -0.008 0.000 2.117 109 D HA -0.097 4.544 4.640 0.002 0.000 0.197 109 D C 2.041 178.376 176.300 0.059 0.000 0.987 109 D CA 0.360 54.353 54.000 -0.012 0.000 0.829 109 D CB -0.342 40.428 40.800 -0.050 0.000 0.961 109 D HN 0.090 nan 8.370 nan 0.000 0.460 110 L N 1.241 122.541 121.223 0.128 0.000 2.046 110 L HA -0.135 4.206 4.340 0.002 0.000 0.208 110 L C 1.902 178.848 176.870 0.127 0.000 1.077 110 L CA 1.755 56.716 54.840 0.201 0.000 0.747 110 L CB -0.408 41.831 42.059 0.300 0.000 0.896 110 L HN -0.003 nan 8.230 nan 0.000 0.432 111 E N -0.731 119.522 120.200 0.088 0.000 2.077 111 E HA -0.279 4.072 4.350 0.002 0.000 0.193 111 E C 2.149 178.773 176.600 0.041 0.000 0.989 111 E CA 1.332 57.770 56.400 0.063 0.000 0.800 111 E CB -0.118 29.611 29.700 0.047 0.000 0.746 111 E HN 0.431 nan 8.360 nan 0.000 0.452 112 K N 0.804 121.220 120.400 0.027 0.000 2.057 112 K HA -0.121 4.200 4.320 0.002 0.000 0.206 112 K C 2.220 178.799 176.600 -0.035 0.000 1.050 112 K CA 1.085 57.377 56.287 0.009 0.000 0.935 112 K CB -0.037 32.472 32.500 0.014 0.000 0.715 112 K HN 0.059 nan 8.250 nan 0.000 0.439 113 M N 0.408 119.981 119.600 -0.045 0.000 2.117 113 M HA -0.181 4.300 4.480 0.002 0.000 0.262 113 M C 1.638 177.833 176.300 -0.175 0.000 1.065 113 M CA 1.861 57.078 55.300 -0.139 0.000 1.114 113 M CB -0.160 32.378 32.600 -0.103 0.000 1.361 113 M HN 0.143 nan 8.290 nan 0.000 0.408 114 T N 0.606 115.148 114.554 -0.019 0.000 2.665 114 T HA -0.164 4.187 4.350 0.002 0.000 0.268 114 T C 1.858 176.564 174.700 0.010 0.000 1.035 114 T CA 2.061 64.218 62.100 0.095 0.000 1.151 114 T CB -0.516 68.477 68.868 0.208 0.000 0.862 114 T HN 0.719 nan 8.240 nan 0.000 0.438 115 S N 1.350 117.044 115.700 -0.009 0.000 2.368 115 S HA -0.057 4.414 4.470 0.002 0.000 0.225 115 S C 2.094 176.656 174.600 -0.062 0.000 1.030 115 S CA 0.949 59.142 58.200 -0.013 0.000 0.999 115 S CB -0.799 62.405 63.200 0.007 0.000 0.844 115 S HN 0.509 nan 8.310 nan 0.000 0.459 116 I N 1.380 121.859 120.570 -0.151 0.000 2.179 116 I HA -0.131 4.040 4.170 0.002 0.000 0.242 116 I C 2.517 178.472 176.117 -0.271 0.000 1.088 116 I CA 1.217 62.348 61.300 -0.282 0.000 1.357 116 I CB -0.380 37.255 38.000 -0.608 0.000 1.051 116 I HN 0.273 nan 8.210 nan 0.000 0.409 117 L N 0.158 121.210 121.223 -0.285 0.000 2.093 117 L HA -0.201 4.140 4.340 0.002 0.000 0.208 117 L C 2.493 179.324 176.870 -0.065 0.000 1.085 117 L CA 1.438 56.139 54.840 -0.233 0.000 0.755 117 L CB -0.514 41.263 42.059 -0.469 0.000 0.904 117 L HN 0.258 nan 8.230 nan 0.000 0.435 118 E N -0.018 120.165 120.200 -0.028 0.000 2.072 118 E HA -0.193 4.158 4.350 0.002 0.000 0.191 118 E C 2.249 178.860 176.600 0.018 0.000 0.985 118 E CA 1.131 57.548 56.400 0.029 0.000 0.801 118 E CB -0.120 29.604 29.700 0.040 0.000 0.750 118 E HN 0.490 nan 8.360 nan 0.000 0.452 119 A N 0.741 123.560 122.820 -0.001 0.000 2.014 119 A HA -0.017 4.304 4.320 0.002 0.000 0.218 119 A C 1.242 178.838 177.584 0.021 0.000 1.163 119 A CA 0.634 52.679 52.037 0.014 0.000 0.652 119 A CB 0.459 19.472 19.000 0.021 0.000 0.808 119 A HN 0.074 nan 8.150 nan 0.000 0.449 120 V N 0.523 120.439 119.914 0.004 0.000 2.313 120 V HA 0.208 4.329 4.120 0.002 0.000 0.262 120 V C -2.238 173.877 176.094 0.034 0.000 1.011 120 V CA -0.848 61.470 62.300 0.030 0.000 0.858 120 V CB 1.051 32.911 31.823 0.062 0.000 1.104 120 V HN 0.186 nan 8.190 nan 0.000 0.456 121 P HA -0.109 nan 4.420 nan 0.000 0.225 121 P C 1.257 178.590 177.300 0.055 0.000 1.148 121 P CA 0.927 64.064 63.100 0.062 0.000 0.779 121 P CB 0.304 32.033 31.700 0.049 0.000 0.780 122 Q N -1.222 118.615 119.800 0.063 0.000 2.378 122 Q HA 0.026 4.367 4.340 0.002 0.000 0.205 122 Q C 0.442 176.518 176.000 0.126 0.000 0.954 122 Q CA 0.439 56.289 55.803 0.078 0.000 0.901 122 Q CB -0.460 28.321 28.738 0.071 0.000 0.981 122 Q HN 0.097 nan 8.270 nan 0.000 0.483 123 V N 2.092 122.085 119.914 0.133 0.000 2.405 123 V HA 0.068 4.189 4.120 0.002 0.000 0.264 123 V C 0.671 176.869 176.094 0.172 0.000 1.048 123 V CA 0.183 62.591 62.300 0.181 0.000 0.966 123 V CB 0.983 32.856 31.823 0.083 0.000 1.015 123 V HN 0.146 nan 8.190 nan 0.000 0.477 124 K N 4.521 125.062 120.400 0.234 0.000 2.506 124 K HA 0.351 4.673 4.320 0.002 0.000 0.204 124 K C -0.674 175.917 176.600 -0.016 0.000 1.045 124 K CA 0.134 56.435 56.287 0.023 0.000 1.074 124 K CB 0.618 33.078 32.500 -0.067 0.000 0.842 124 K HN 0.505 nan 8.250 nan 0.000 0.514 125 F N 0.512 120.548 119.950 0.143 0.000 2.529 125 F HA 0.488 5.016 4.527 0.002 0.000 0.320 125 F C 0.088 175.915 175.800 0.044 0.000 1.118 125 F CA -0.923 57.130 58.000 0.087 0.000 0.915 125 F CB 1.686 40.819 39.000 0.222 0.000 1.161 125 F HN -0.271 nan 8.300 nan 0.000 0.445 126 I N 2.841 123.484 120.570 0.122 0.000 2.433 126 I HA 0.331 4.502 4.170 0.002 0.000 0.292 126 I C -1.019 175.137 176.117 0.066 0.000 1.001 126 I CA -0.671 60.645 61.300 0.027 0.000 1.119 126 I CB 1.813 39.754 38.000 -0.099 0.000 1.289 126 I HN 0.527 nan 8.210 nan 0.000 0.438 127 C N 7.999 127.358 119.300 0.098 0.000 2.271 127 C HA 0.578 5.039 4.460 0.002 0.000 0.323 127 C C -0.246 174.844 174.990 0.167 0.000 1.245 127 C CA -0.524 58.564 59.018 0.116 0.000 1.548 127 C CB -0.627 27.193 27.740 0.134 0.000 2.214 127 C HN 0.603 nan 8.230 nan 0.000 0.477 128 L N 6.221 127.566 121.223 0.204 0.000 2.307 128 L HA 0.614 4.955 4.340 0.002 0.000 0.284 128 L C -0.667 176.414 176.870 0.351 0.000 1.023 128 L CA -0.031 55.025 54.840 0.361 0.000 0.810 128 L CB 1.402 43.743 42.059 0.469 0.000 1.231 128 L HN 0.573 nan 8.230 nan 0.000 0.423 129 D N 2.802 123.368 120.400 0.276 0.000 2.936 129 D HA 0.521 5.163 4.640 0.002 0.000 0.238 129 D C -0.777 175.477 176.300 -0.077 0.000 1.248 129 D CA -0.077 53.929 54.000 0.009 0.000 0.903 129 D CB 3.047 43.742 40.800 -0.176 0.000 1.544 129 D HN 0.255 nan 8.370 nan 0.000 0.543 130 V N -1.469 118.215 119.914 -0.383 0.000 3.126 130 V HA 0.845 4.967 4.120 0.002 0.000 0.314 130 V C 0.985 176.926 176.094 -0.254 0.000 1.138 130 V CA -0.656 61.425 62.300 -0.367 0.000 1.034 130 V CB 1.463 32.846 31.823 -0.734 0.000 1.075 130 V HN 0.502 nan 8.190 nan 0.000 0.442 131 A N 0.926 123.656 122.820 -0.150 0.000 1.897 131 A HA 0.075 4.396 4.320 0.002 0.000 0.215 131 A C 1.199 178.733 177.584 -0.083 0.000 1.181 131 A CA 1.891 53.873 52.037 -0.092 0.000 0.620 131 A CB -0.637 18.333 19.000 -0.050 0.000 0.821 131 A HN 0.978 nan 8.150 nan 0.000 0.443 132 N N -0.303 118.340 118.700 -0.096 0.000 2.706 132 N HA 0.364 5.105 4.740 0.002 0.000 0.240 132 N C 0.677 176.167 175.510 -0.033 0.000 1.039 132 N CA 0.277 53.321 53.050 -0.009 0.000 0.888 132 N CB 0.819 39.326 38.487 0.035 0.000 1.128 132 N HN 0.077 nan 8.380 nan 0.000 0.512 133 G N 0.793 109.565 108.800 -0.046 0.000 2.625 133 G HA2 -0.171 3.790 3.960 0.002 0.000 0.214 133 G HA3 -0.171 3.790 3.960 0.002 0.000 0.214 133 G C 0.397 175.331 174.900 0.056 0.000 1.132 133 G CA 0.577 45.649 45.100 -0.046 0.000 0.782 133 G HN 0.585 nan 8.290 nan 0.000 0.538 134 Y N 0.367 120.725 120.300 0.096 0.000 2.461 134 Y HA 0.342 4.893 4.550 0.002 0.000 0.277 134 Y C 1.676 177.644 175.900 0.113 0.000 1.182 134 Y CA -0.344 57.813 58.100 0.096 0.000 1.276 134 Y CB 0.427 38.915 38.460 0.046 0.000 1.087 134 Y HN 0.119 nan 8.280 nan 0.000 0.519 135 S N 0.359 116.214 115.700 0.258 0.000 2.584 135 S HA 0.050 4.521 4.470 0.002 0.000 0.273 135 S C 1.304 176.044 174.600 0.234 0.000 1.311 135 S CA -0.521 57.814 58.200 0.225 0.000 1.034 135 S CB 0.781 64.109 63.200 0.213 0.000 0.939 135 S HN 0.264 nan 8.310 nan 0.000 0.513 136 E N 1.969 122.279 120.200 0.183 0.000 2.268 136 E HA -0.124 4.227 4.350 0.002 0.000 0.195 136 E C 1.446 178.148 176.600 0.170 0.000 0.995 136 E CA 0.966 57.452 56.400 0.145 0.000 0.836 136 E CB -0.309 29.454 29.700 0.106 0.000 0.763 136 E HN 0.876 nan 8.360 nan 0.000 0.491 137 H N -0.943 118.205 119.070 0.131 0.000 2.423 137 H HA -0.107 4.450 4.556 0.002 0.000 0.297 137 H C 1.672 177.149 175.328 0.249 0.000 1.075 137 H CA 1.274 57.409 56.048 0.145 0.000 1.342 137 H CB -0.055 29.770 29.762 0.105 0.000 1.395 137 H HN 0.066 nan 8.280 nan 0.000 0.530 138 F N -0.125 119.920 119.950 0.158 0.000 2.270 138 F HA -0.018 4.510 4.527 0.002 0.000 0.295 138 F C 2.099 177.958 175.800 0.099 0.000 1.087 138 F CA 0.647 58.736 58.000 0.149 0.000 1.365 138 F CB -0.687 38.393 39.000 0.134 0.000 1.056 138 F HN 0.046 nan 8.300 nan 0.000 0.506 139 V N 0.449 120.385 119.914 0.037 0.000 2.282 139 V HA -0.292 3.829 4.120 0.002 0.000 0.249 139 V C 2.458 178.481 176.094 -0.118 0.000 1.057 139 V CA 2.217 64.455 62.300 -0.103 0.000 1.032 139 V CB -0.537 31.273 31.823 -0.022 0.000 0.645 139 V HN 0.215 nan 8.190 nan 0.000 0.447 140 E N -0.847 119.320 120.200 -0.054 0.000 2.107 140 E HA -0.147 4.204 4.350 0.002 0.000 0.191 140 E C 1.900 178.462 176.600 -0.063 0.000 0.982 140 E CA 0.990 57.350 56.400 -0.067 0.000 0.809 140 E CB -0.404 29.257 29.700 -0.065 0.000 0.756 140 E HN 0.624 nan 8.360 nan 0.000 0.459 141 F N 1.034 120.857 119.950 -0.211 0.000 2.146 141 F HA -0.157 4.371 4.527 0.002 0.000 0.298 141 F C 2.120 177.821 175.800 -0.166 0.000 1.096 141 F CA 0.751 58.656 58.000 -0.158 0.000 1.275 141 F CB -0.318 38.659 39.000 -0.038 0.000 1.008 141 F HN -0.199 nan 8.300 nan 0.000 0.480 142 V N 1.139 120.837 119.914 -0.359 0.000 2.287 142 V HA -0.332 3.789 4.120 0.002 0.000 0.248 142 V C 2.457 178.359 176.094 -0.319 0.000 1.053 142 V CA 2.231 64.267 62.300 -0.439 0.000 1.027 142 V CB -0.677 30.846 31.823 -0.500 0.000 0.646 142 V HN 0.275 nan 8.190 nan 0.000 0.447 143 K N -0.416 119.843 120.400 -0.234 0.000 2.103 143 K HA -0.219 4.102 4.320 0.002 0.000 0.207 143 K C 2.106 178.595 176.600 -0.184 0.000 1.048 143 K CA 1.600 57.784 56.287 -0.172 0.000 0.930 143 K CB -0.451 31.975 32.500 -0.123 0.000 0.716 143 K HN 0.334 nan 8.250 nan 0.000 0.444 144 L N 0.946 122.038 121.223 -0.218 0.000 2.072 144 L HA -0.109 4.232 4.340 0.002 0.000 0.205 144 L C 2.057 178.753 176.870 -0.290 0.000 1.079 144 L CA 1.277 55.985 54.840 -0.221 0.000 0.752 144 L CB -0.177 41.780 42.059 -0.169 0.000 0.906 144 L HN -0.151 nan 8.230 nan 0.000 0.436 145 V N 0.004 119.686 119.914 -0.387 0.000 2.358 145 V HA -0.230 3.891 4.120 0.002 0.000 0.246 145 V C 2.796 178.809 176.094 -0.135 0.000 1.047 145 V CA 1.729 63.865 62.300 -0.274 0.000 1.035 145 V CB -0.803 30.794 31.823 -0.377 0.000 0.658 145 V HN 0.505 nan 8.190 nan 0.000 0.452 146 R N 1.637 122.040 120.500 -0.160 0.000 2.094 146 R HA -0.167 4.174 4.340 0.002 0.000 0.239 146 R C 2.146 178.381 176.300 -0.107 0.000 1.137 146 R CA 2.328 58.367 56.100 -0.101 0.000 0.943 146 R CB -1.228 29.005 30.300 -0.113 0.000 0.850 146 R HN 0.418 nan 8.270 nan 0.000 0.433 147 A N 0.515 123.244 122.820 -0.153 0.000 1.902 147 A HA -0.139 4.182 4.320 0.002 0.000 0.217 147 A C 2.113 179.554 177.584 -0.238 0.000 1.181 147 A CA 1.814 53.756 52.037 -0.158 0.000 0.623 147 A CB -0.441 18.470 19.000 -0.147 0.000 0.818 147 A HN 0.441 nan 8.150 nan 0.000 0.443 148 K N -1.790 118.375 120.400 -0.391 0.000 2.097 148 K HA -0.052 4.269 4.320 0.002 0.000 0.205 148 K C -0.648 175.383 176.600 -0.948 0.000 1.050 148 K CA 0.927 56.763 56.287 -0.751 0.000 0.938 148 K CB -0.070 31.780 32.500 -1.084 0.000 0.718 148 K HN 0.496 nan 8.250 nan 0.000 0.442 149 F N 0.295 120.175 119.950 -0.117 0.000 2.622 149 F HA 0.247 4.774 4.527 0.001 0.000 0.338 149 F C -2.019 173.802 175.800 0.036 0.000 1.334 149 F CA -2.448 55.511 58.000 -0.068 0.000 1.179 149 F CB 1.300 40.118 39.000 -0.303 0.000 1.471 149 F HN -0.125 nan 8.300 nan 0.000 0.576 150 P HA -0.130 nan 4.420 nan 0.000 0.225 150 P C 0.600 177.951 177.300 0.085 0.000 1.148 150 P CA 1.430 64.572 63.100 0.070 0.000 0.779 150 P CB 0.474 32.189 31.700 0.025 0.000 0.780 151 E N -1.746 118.536 120.200 0.138 0.000 2.526 151 E HA 0.063 4.414 4.350 0.002 0.000 0.208 151 E C -0.007 176.548 176.600 -0.074 0.000 0.997 151 E CA -0.029 56.387 56.400 0.026 0.000 0.961 151 E CB -0.216 29.473 29.700 -0.019 0.000 1.030 151 E HN 0.469 nan 8.360 nan 0.000 0.483 152 H N 0.797 119.855 119.070 -0.020 0.000 2.562 152 H HA 0.208 4.764 4.556 0.002 0.000 0.352 152 H C -0.041 175.167 175.328 -0.199 0.000 1.125 152 H CA 0.324 56.305 56.048 -0.112 0.000 1.379 152 H CB 0.839 30.535 29.762 -0.110 0.000 1.464 152 H HN -0.269 nan 8.280 nan 0.000 0.563 153 T N 4.015 118.379 114.554 -0.316 0.000 2.794 153 T HA 0.312 4.664 4.350 0.002 0.000 0.296 153 T C 0.500 174.975 174.700 -0.376 0.000 0.949 153 T CA -0.356 61.415 62.100 -0.548 0.000 1.101 153 T CB -0.059 68.053 68.868 -1.260 0.000 0.905 153 T HN 0.338 nan 8.240 nan 0.000 0.516 154 I N 4.189 124.583 120.570 -0.295 0.000 2.330 154 I HA 0.328 4.499 4.170 0.002 0.000 0.289 154 I C 0.108 176.108 176.117 -0.195 0.000 1.001 154 I CA -0.569 60.621 61.300 -0.183 0.000 1.193 154 I CB 1.253 39.171 38.000 -0.136 0.000 1.345 154 I HN 0.425 nan 8.210 nan 0.000 0.461 155 M N 5.707 125.228 119.600 -0.132 0.000 2.180 155 M HA 0.570 5.052 4.480 0.002 0.000 0.358 155 M C -0.168 176.129 176.300 -0.006 0.000 1.233 155 M CA 0.033 55.270 55.300 -0.105 0.000 1.114 155 M CB 1.411 33.958 32.600 -0.088 0.000 1.594 155 M HN 0.705 nan 8.290 nan 0.000 0.467 156 A N 2.727 125.558 122.820 0.019 0.000 2.427 156 A HA 0.941 5.262 4.320 0.002 0.000 0.298 156 A C -0.514 177.190 177.584 0.201 0.000 1.036 156 A CA -0.394 51.741 52.037 0.163 0.000 0.701 156 A CB 1.440 20.450 19.000 0.017 0.000 1.250 156 A HN 0.900 nan 8.150 nan 0.000 0.412 157 G N 0.708 109.681 108.800 0.288 0.000 2.619 157 G HA2 0.556 4.517 3.960 0.002 0.000 0.305 157 G HA3 0.556 4.517 3.960 0.002 0.000 0.305 157 G C -1.777 173.105 174.900 -0.031 0.000 1.330 157 G CA -0.692 44.487 45.100 0.132 0.000 0.789 157 G HN 0.666 nan 8.290 nan 0.000 0.487 158 N N -0.887 117.767 118.700 -0.076 0.000 2.319 158 N HA 0.744 5.486 4.740 0.002 0.000 0.305 158 N C -0.035 175.461 175.510 -0.023 0.000 1.103 158 N CA -0.361 52.673 53.050 -0.025 0.000 0.815 158 N CB 2.336 40.807 38.487 -0.026 0.000 1.288 158 N HN 0.799 nan 8.380 nan 0.000 0.493 159 V N -1.481 118.405 119.914 -0.046 0.000 3.164 159 V HA 0.750 4.872 4.120 0.002 0.000 0.313 159 V C 0.240 176.338 176.094 0.006 0.000 1.188 159 V CA -0.704 61.551 62.300 -0.075 0.000 1.058 159 V CB 1.613 33.198 31.823 -0.396 0.000 1.110 159 V HN 0.449 nan 8.190 nan 0.000 0.453 160 V N -2.636 117.313 119.914 0.058 0.000 3.392 160 V HA 0.468 4.589 4.120 0.002 0.000 0.294 160 V C 0.342 176.240 176.094 -0.326 0.000 1.561 160 V CA 0.696 62.901 62.300 -0.158 0.000 1.056 160 V CB -0.395 31.293 31.823 -0.225 0.000 0.882 160 V HN 1.289 nan 8.190 nan 0.000 0.440 161 T N -2.905 111.594 114.554 -0.092 0.000 2.893 161 T HA 0.673 5.025 4.350 0.002 0.000 0.293 161 T C 1.007 175.681 174.700 -0.043 0.000 1.027 161 T CA 0.214 62.261 62.100 -0.088 0.000 0.988 161 T CB 1.611 70.506 68.868 0.044 0.000 1.043 161 T HN 0.289 nan 8.240 nan 0.000 0.461 162 G N 0.896 109.667 108.800 -0.049 0.000 2.484 162 G HA2 -0.112 3.849 3.960 0.002 0.000 0.218 162 G HA3 -0.112 3.849 3.960 0.002 0.000 0.218 162 G C 1.305 176.189 174.900 -0.027 0.000 1.130 162 G CA 0.681 45.752 45.100 -0.047 0.000 0.784 162 G HN 0.897 nan 8.290 nan 0.000 0.543 163 E N 0.284 120.488 120.200 0.007 0.000 2.150 163 E HA -0.116 4.236 4.350 0.002 0.000 0.193 163 E C 2.141 178.738 176.600 -0.005 0.000 0.985 163 E CA 0.925 57.336 56.400 0.017 0.000 0.814 163 E CB -0.389 29.341 29.700 0.051 0.000 0.752 163 E HN 0.355 nan 8.360 nan 0.000 0.466 164 M N 0.838 120.419 119.600 -0.031 0.000 2.349 164 M HA 0.014 4.495 4.480 0.002 0.000 0.266 164 M C 2.059 178.267 176.300 -0.153 0.000 1.076 164 M CA 0.523 55.728 55.300 -0.158 0.000 1.126 164 M CB -0.073 32.200 32.600 -0.546 0.000 1.392 164 M HN -0.018 nan 8.290 nan 0.000 0.440 165 V N 0.244 120.086 119.914 -0.120 0.000 2.233 165 V HA -0.307 3.814 4.120 0.002 0.000 0.247 165 V C 2.187 178.236 176.094 -0.074 0.000 1.050 165 V CA 2.122 64.364 62.300 -0.096 0.000 1.010 165 V CB -0.753 31.019 31.823 -0.086 0.000 0.637 165 V HN 0.474 nan 8.190 nan 0.000 0.444 166 E N -0.410 119.756 120.200 -0.056 0.000 2.097 166 E HA -0.315 4.036 4.350 0.002 0.000 0.196 166 E C 2.237 178.811 176.600 -0.044 0.000 1.000 166 E CA 1.713 58.089 56.400 -0.041 0.000 0.804 166 E CB -0.117 29.568 29.700 -0.025 0.000 0.740 166 E HN 0.612 nan 8.360 nan 0.000 0.454 167 E N 1.005 121.176 120.200 -0.049 0.000 2.047 167 E HA -0.124 4.227 4.350 0.002 0.000 0.191 167 E C 2.039 178.595 176.600 -0.073 0.000 0.987 167 E CA 0.859 57.230 56.400 -0.049 0.000 0.799 167 E CB -0.170 29.507 29.700 -0.038 0.000 0.752 167 E HN 0.179 nan 8.360 nan 0.000 0.449 168 L N 0.088 121.254 121.223 -0.095 0.000 2.093 168 L HA -0.096 4.245 4.340 0.002 0.000 0.208 168 L C 2.440 179.243 176.870 -0.113 0.000 1.085 168 L CA 0.887 55.649 54.840 -0.131 0.000 0.755 168 L CB -0.373 41.604 42.059 -0.136 0.000 0.904 168 L HN 0.232 nan 8.230 nan 0.000 0.435 169 I N -0.247 120.276 120.570 -0.078 0.000 2.233 169 I HA -0.285 3.886 4.170 0.002 0.000 0.243 169 I C 2.384 178.470 176.117 -0.052 0.000 1.093 169 I CA 1.181 62.447 61.300 -0.056 0.000 1.380 169 I CB -0.187 37.794 38.000 -0.033 0.000 1.067 169 I HN 0.192 nan 8.210 nan 0.000 0.413 170 L N -0.069 121.125 121.223 -0.048 0.000 2.191 170 L HA -0.173 4.168 4.340 0.002 0.000 0.212 170 L C 2.373 179.210 176.870 -0.055 0.000 1.103 170 L CA 1.012 55.828 54.840 -0.041 0.000 0.769 170 L CB -0.472 41.567 42.059 -0.033 0.000 0.908 170 L HN 0.157 nan 8.230 nan 0.000 0.438 171 S N -0.853 114.800 115.700 -0.078 0.000 2.562 171 S HA 0.136 4.607 4.470 0.002 0.000 0.221 171 S C 1.418 175.949 174.600 -0.115 0.000 0.975 171 S CA 0.836 58.977 58.200 -0.098 0.000 0.918 171 S CB 0.484 63.611 63.200 -0.122 0.000 0.772 171 S HN 0.677 nan 8.310 nan 0.000 0.531 172 G N 0.454 109.192 108.800 -0.104 0.000 2.273 172 G HA2 -0.009 3.952 3.960 0.002 0.000 0.162 172 G HA3 -0.009 3.952 3.960 0.002 0.000 0.162 172 G C 0.090 174.926 174.900 -0.107 0.000 1.006 172 G CA -0.295 44.747 45.100 -0.097 0.000 0.704 172 G HN 0.677 nan 8.290 nan 0.000 0.487 173 A N 0.510 123.253 122.820 -0.128 0.000 2.425 173 A HA 0.583 4.904 4.320 0.002 0.000 0.249 173 A C 1.035 178.568 177.584 -0.085 0.000 1.084 173 A CA 0.751 52.711 52.037 -0.128 0.000 0.781 173 A CB 0.379 19.292 19.000 -0.145 0.000 1.019 173 A HN 0.168 nan 8.150 nan 0.000 0.490 174 D N 0.892 121.226 120.400 -0.111 0.000 2.259 174 D HA 0.126 4.767 4.640 0.002 0.000 0.216 174 D C 0.119 176.417 176.300 -0.004 0.000 0.961 174 D CA 1.328 55.296 54.000 -0.054 0.000 0.878 174 D CB 0.223 40.894 40.800 -0.215 0.000 1.009 174 D HN 0.561 nan 8.370 nan 0.000 0.490 175 I N 1.763 122.259 120.570 -0.123 0.000 2.533 175 I HA 0.209 4.381 4.170 0.002 0.000 0.290 175 I C -0.814 175.253 176.117 -0.083 0.000 1.056 175 I CA -0.767 60.478 61.300 -0.092 0.000 1.057 175 I CB 2.805 40.627 38.000 -0.296 0.000 1.240 175 I HN -0.275 nan 8.210 nan 0.000 0.423 176 I N 5.313 125.864 120.570 -0.032 0.000 2.354 176 I HA 0.314 4.485 4.170 0.002 0.000 0.292 176 I C 0.096 176.201 176.117 -0.020 0.000 0.989 176 I CA -0.911 60.372 61.300 -0.028 0.000 1.188 176 I CB 1.338 39.316 38.000 -0.036 0.000 1.342 176 I HN 0.506 nan 8.210 nan 0.000 0.457 177 K N 5.125 125.518 120.400 -0.012 0.000 2.276 177 K HA 0.472 4.793 4.320 0.002 0.000 0.285 177 K C -0.681 175.914 176.600 -0.007 0.000 1.062 177 K CA -0.374 55.908 56.287 -0.008 0.000 0.918 177 K CB 1.313 33.810 32.500 -0.005 0.000 1.055 177 K HN 0.285 nan 8.250 nan 0.000 0.477 178 V N 2.201 122.114 119.914 -0.001 0.000 2.384 178 V HA 0.724 4.845 4.120 0.002 0.000 0.287 178 V C 0.205 176.302 176.094 0.004 0.000 1.020 178 V CA -0.573 61.721 62.300 -0.011 0.000 0.850 178 V CB 1.350 33.163 31.823 -0.018 0.000 0.987 178 V HN 0.990 nan 8.190 nan 0.000 0.436 179 G N 3.460 112.262 108.800 0.002 0.000 2.196 179 G HA2 0.346 4.307 3.960 0.002 0.000 0.215 179 G HA3 0.346 4.307 3.960 0.002 0.000 0.215 179 G C -1.681 173.232 174.900 0.022 0.000 1.640 179 G CA -0.590 44.519 45.100 0.014 0.000 0.946 179 G HN 0.635 nan 8.290 nan 0.000 0.710 180 V N 2.554 122.491 119.914 0.039 0.000 2.509 180 V HA 0.848 4.969 4.120 0.002 0.000 0.289 180 V C 0.985 177.103 176.094 0.041 0.000 1.026 180 V CA 0.744 63.069 62.300 0.042 0.000 0.872 180 V CB 0.630 32.495 31.823 0.070 0.000 1.017 180 V HN 2.584 nan 8.190 nan 0.000 0.436 181 G N 6.673 115.485 108.800 0.021 0.000 2.981 181 G HA2 -0.124 3.837 3.960 0.002 0.000 0.199 181 G HA3 -0.124 3.837 3.960 0.002 0.000 0.199 181 G C -1.441 173.463 174.900 0.007 0.000 1.586 181 G CA 0.341 45.448 45.100 0.012 0.000 1.162 181 G HN 0.574 nan 8.290 nan 0.000 0.538 182 P HA 0.148 nan 4.420 nan 0.000 0.221 182 P C 1.488 178.808 177.300 0.034 0.000 1.145 182 P CA 1.572 64.675 63.100 0.006 0.000 0.795 182 P CB -0.407 31.283 31.700 -0.018 0.000 0.775 183 G N 0.299 109.121 108.800 0.037 0.000 2.321 183 G HA2 0.058 4.019 3.960 0.002 0.000 0.237 183 G HA3 0.058 4.019 3.960 0.002 0.000 0.237 183 G C 1.283 176.224 174.900 0.068 0.000 1.282 183 G CA 0.430 45.563 45.100 0.056 0.000 0.886 183 G HN 0.224 nan 8.290 nan 0.000 0.528 184 S N 1.024 116.789 115.700 0.108 0.000 2.380 184 S HA -0.249 4.222 4.470 0.002 0.000 0.229 184 S C 1.993 176.657 174.600 0.107 0.000 1.043 184 S CA 1.927 60.202 58.200 0.125 0.000 1.038 184 S CB -0.547 62.767 63.200 0.190 0.000 0.872 184 S HN 1.342 nan 8.310 nan 0.000 0.456 185 V N -1.624 118.342 119.914 0.086 0.000 3.483 185 V HA 0.391 4.512 4.120 0.002 0.000 0.301 185 V C 1.045 177.129 176.094 -0.018 0.000 1.389 185 V CA -0.709 61.595 62.300 0.008 0.000 1.101 185 V CB -1.360 30.403 31.823 -0.101 0.000 0.971 185 V HN 0.671 nan 8.190 nan 0.000 0.434 186 C N 3.051 122.349 119.300 -0.003 0.000 2.679 186 C HA 0.498 4.959 4.460 0.002 0.000 0.417 186 C C 1.645 176.633 174.990 -0.004 0.000 1.302 186 C CA 1.173 60.185 59.018 -0.009 0.000 1.973 186 C CB 0.400 28.139 27.740 -0.002 0.000 2.715 186 C HN 0.823 nan 8.230 nan 0.000 0.628 187 T N 0.315 114.863 114.554 -0.009 0.000 3.393 187 T HA 0.106 4.457 4.350 0.002 0.000 0.298 187 T C 1.022 175.716 174.700 -0.009 0.000 1.004 187 T CA 0.399 62.494 62.100 -0.008 0.000 0.956 187 T CB -0.422 68.441 68.868 -0.009 0.000 1.182 187 T HN 0.909 nan 8.240 nan 0.000 0.497 188 T N 1.159 115.707 114.554 -0.009 0.000 2.720 188 T HA -0.143 4.208 4.350 0.002 0.000 0.268 188 T C 1.954 176.647 174.700 -0.011 0.000 1.037 188 T CA 0.757 62.851 62.100 -0.009 0.000 1.144 188 T CB -0.374 68.490 68.868 -0.005 0.000 0.864 188 T HN 0.448 nan 8.240 nan 0.000 0.444 189 R N 0.461 120.955 120.500 -0.011 0.000 2.081 189 R HA 0.002 4.343 4.340 0.002 0.000 0.235 189 R C 2.863 179.153 176.300 -0.016 0.000 1.131 189 R CA 1.732 57.823 56.100 -0.015 0.000 0.960 189 R CB -0.871 29.419 30.300 -0.017 0.000 0.856 189 R HN 0.348 nan 8.270 nan 0.000 0.436 190 T N 0.691 115.238 114.554 -0.013 0.000 2.904 190 T HA -0.022 4.329 4.350 0.002 0.000 0.267 190 T C 1.539 176.231 174.700 -0.013 0.000 1.059 190 T CA 1.112 63.204 62.100 -0.012 0.000 1.137 190 T CB 0.139 69.001 68.868 -0.009 0.000 0.879 190 T HN 0.215 nan 8.240 nan 0.000 0.467 191 K N 0.091 120.483 120.400 -0.013 0.000 2.308 191 K HA 0.077 4.398 4.320 0.002 0.000 0.197 191 K C 2.187 178.778 176.600 -0.015 0.000 1.049 191 K CA 1.226 57.505 56.287 -0.013 0.000 0.991 191 K CB 0.369 32.861 32.500 -0.013 0.000 0.836 191 K HN 0.371 nan 8.250 nan 0.000 0.500 192 T N -4.296 110.249 114.554 -0.016 0.000 2.969 192 T HA 0.176 4.528 4.350 0.002 0.000 0.258 192 T C 1.366 176.053 174.700 -0.021 0.000 0.962 192 T CA 0.641 62.730 62.100 -0.018 0.000 0.903 192 T CB 0.825 69.683 68.868 -0.018 0.000 1.177 192 T HN 0.225 nan 8.240 nan 0.000 0.511 193 G N 1.232 110.020 108.800 -0.021 0.000 2.168 193 G HA2 -0.221 3.740 3.960 0.002 0.000 0.263 193 G HA3 -0.221 3.740 3.960 0.002 0.000 0.263 193 G C 0.049 174.933 174.900 -0.026 0.000 0.977 193 G CA 0.303 45.388 45.100 -0.024 0.000 0.659 193 G HN 0.871 nan 8.290 nan 0.000 0.533 194 V N -0.015 119.886 119.914 -0.022 0.000 2.532 194 V HA 0.935 5.056 4.120 0.002 0.000 0.295 194 V C 0.837 176.930 176.094 -0.002 0.000 1.041 194 V CA 0.512 62.800 62.300 -0.019 0.000 0.926 194 V CB 1.387 33.192 31.823 -0.029 0.000 0.992 194 V HN 1.562 nan 8.190 nan 0.000 0.457 195 G N 2.405 111.217 108.800 0.021 0.000 2.324 195 G HA2 0.438 4.399 3.960 0.002 0.000 0.293 195 G HA3 0.438 4.399 3.960 0.002 0.000 0.293 195 G C -2.303 172.677 174.900 0.132 0.000 1.297 195 G CA -0.497 44.636 45.100 0.055 0.000 0.853 195 G HN 0.606 nan 8.290 nan 0.000 0.535 196 Y N -0.199 120.074 120.300 -0.045 0.000 2.474 196 Y HA 0.515 5.066 4.550 0.002 0.000 0.326 196 Y C -2.435 173.415 175.900 -0.083 0.000 1.160 196 Y CA -1.144 56.923 58.100 -0.055 0.000 1.056 196 Y CB 2.786 41.224 38.460 -0.036 0.000 1.330 196 Y HN 0.528 nan 8.280 nan 0.000 0.447 197 P HA -0.005 nan 4.420 nan 0.000 0.264 197 P C -0.071 177.191 177.300 -0.062 0.000 1.183 197 P CA 0.401 63.445 63.100 -0.093 0.000 0.763 197 P CB 0.979 32.577 31.700 -0.170 0.000 0.807 198 Q N 3.145 122.792 119.800 -0.256 0.000 2.123 198 Q HA -0.113 4.228 4.340 0.002 0.000 0.199 198 Q C 1.564 177.319 176.000 -0.409 0.000 0.966 198 Q CA 1.447 57.049 55.803 -0.334 0.000 0.845 198 Q CB -0.905 27.538 28.738 -0.492 0.000 0.907 198 Q HN 0.401 nan 8.270 nan 0.000 0.439 199 L N -0.411 120.444 121.223 -0.613 0.000 1.994 199 L HA -0.133 4.208 4.340 0.002 0.000 0.208 199 L C 2.077 178.862 176.870 -0.143 0.000 1.071 199 L CA 2.012 56.641 54.840 -0.352 0.000 0.745 199 L CB -0.631 41.221 42.059 -0.345 0.000 0.892 199 L HN 0.110 nan 8.230 nan 0.000 0.431 200 S N -0.241 115.407 115.700 -0.087 0.000 2.399 200 S HA -0.115 4.356 4.470 0.002 0.000 0.231 200 S C 2.048 176.709 174.600 0.102 0.000 1.022 200 S CA 0.896 59.121 58.200 0.043 0.000 0.983 200 S CB -0.542 62.718 63.200 0.100 0.000 0.803 200 S HN 0.659 nan 8.310 nan 0.000 0.480 201 A N 1.410 124.281 122.820 0.084 0.000 1.845 201 A HA -0.072 4.249 4.320 0.002 0.000 0.215 201 A C 2.347 179.896 177.584 -0.059 0.000 1.195 201 A CA 1.720 53.719 52.037 -0.063 0.000 0.616 201 A CB -1.100 17.873 19.000 -0.046 0.000 0.832 201 A HN 0.329 nan 8.150 nan 0.000 0.443 202 V N 0.443 120.345 119.914 -0.019 0.000 2.332 202 V HA -0.293 3.829 4.120 0.002 0.000 0.248 202 V C 2.454 178.561 176.094 0.021 0.000 1.055 202 V CA 2.054 64.365 62.300 0.019 0.000 1.038 202 V CB -0.731 31.142 31.823 0.083 0.000 0.651 202 V HN 0.556 nan 8.190 nan 0.000 0.450 203 I N -0.189 120.394 120.570 0.021 0.000 2.163 203 I HA -0.287 3.884 4.170 0.002 0.000 0.243 203 I C 2.561 178.687 176.117 0.016 0.000 1.085 203 I CA 1.936 63.258 61.300 0.037 0.000 1.347 203 I CB -0.408 37.605 38.000 0.022 0.000 1.044 203 I HN 0.427 nan 8.210 nan 0.000 0.408 204 E N -0.051 120.145 120.200 -0.006 0.000 2.046 204 E HA -0.171 4.181 4.350 0.002 0.000 0.190 204 E C 2.308 178.874 176.600 -0.057 0.000 0.982 204 E CA 1.456 57.842 56.400 -0.022 0.000 0.800 204 E CB -0.103 29.578 29.700 -0.033 0.000 0.756 204 E HN 0.512 nan 8.360 nan 0.000 0.449 205 C N 0.690 119.942 119.300 -0.081 0.000 2.450 205 C HA 0.071 4.532 4.460 0.002 0.000 0.279 205 C C 2.819 177.721 174.990 -0.147 0.000 1.335 205 C CA 0.520 59.477 59.018 -0.102 0.000 1.749 205 C CB -0.787 26.895 27.740 -0.097 0.000 1.963 205 C HN 0.492 nan 8.230 nan 0.000 0.501 206 A N 0.808 123.535 122.820 -0.155 0.000 1.877 206 A HA -0.230 4.091 4.320 0.002 0.000 0.216 206 A C 1.795 179.063 177.584 -0.525 0.000 1.186 206 A CA 2.273 54.093 52.037 -0.362 0.000 0.620 206 A CB -0.820 18.110 19.000 -0.118 0.000 0.822 206 A HN 0.529 nan 8.150 nan 0.000 0.443 207 D N -0.852 119.440 120.400 -0.180 0.000 2.116 207 D HA -0.164 4.477 4.640 0.002 0.000 0.193 207 D C 2.241 178.486 176.300 -0.091 0.000 0.998 207 D CA 1.812 55.771 54.000 -0.069 0.000 0.836 207 D CB -0.051 40.746 40.800 -0.004 0.000 0.951 207 D HN 0.368 nan 8.370 nan 0.000 0.449 208 S N -1.208 114.429 115.700 -0.106 0.000 2.368 208 S HA -0.117 4.354 4.470 0.002 0.000 0.224 208 S C 2.005 176.553 174.600 -0.086 0.000 1.029 208 S CA 1.411 59.567 58.200 -0.074 0.000 0.988 208 S CB -0.425 62.734 63.200 -0.068 0.000 0.838 208 S HN 0.345 nan 8.310 nan 0.000 0.462 209 A N 0.634 123.359 122.820 -0.158 0.000 1.898 209 A HA -0.081 4.240 4.320 0.002 0.000 0.216 209 A C 1.761 179.314 177.584 -0.051 0.000 1.181 209 A CA 1.724 53.685 52.037 -0.127 0.000 0.620 209 A CB -1.104 17.802 19.000 -0.156 0.000 0.819 209 A HN 0.821 nan 8.150 nan 0.000 0.442 210 H N -1.171 117.880 119.070 -0.031 0.000 2.462 210 H HA 0.019 4.576 4.556 0.002 0.000 0.292 210 H C 2.289 177.601 175.328 -0.026 0.000 1.049 210 H CA 0.143 56.166 56.048 -0.042 0.000 1.334 210 H CB -0.012 29.751 29.762 0.001 0.000 1.404 210 H HN 0.541 nan 8.280 nan 0.000 0.544 211 G N 0.790 109.643 108.800 0.089 0.000 2.462 211 G HA2 -0.197 3.764 3.960 0.002 0.000 0.220 211 G HA3 -0.197 3.764 3.960 0.002 0.000 0.220 211 G C 1.328 176.246 174.900 0.031 0.000 1.121 211 G CA 0.568 45.697 45.100 0.050 0.000 0.758 211 G HN 0.303 nan 8.290 nan 0.000 0.559 212 L N -1.188 120.047 121.223 0.020 0.000 2.607 212 L HA 0.282 4.623 4.340 0.002 0.000 0.228 212 L C 0.953 177.828 176.870 0.008 0.000 1.123 212 L CA -0.108 54.738 54.840 0.009 0.000 0.890 212 L CB 0.252 42.310 42.059 -0.002 0.000 1.103 212 L HN 0.104 nan 8.230 nan 0.000 0.468 213 K N -0.010 120.393 120.400 0.006 0.000 3.160 213 K HA -0.172 4.149 4.320 0.002 0.000 0.280 213 K C 0.643 177.179 176.600 -0.106 0.000 1.154 213 K CA 0.493 56.762 56.287 -0.029 0.000 0.822 213 K CB -1.668 30.835 32.500 0.006 0.000 1.239 213 K HN 0.535 nan 8.250 nan 0.000 0.489 214 G N -0.909 107.832 108.800 -0.099 0.000 2.532 214 G HA2 0.599 4.560 3.960 0.002 0.000 0.291 214 G HA3 0.599 4.560 3.960 0.002 0.000 0.291 214 G C -0.769 173.950 174.900 -0.301 0.000 1.349 214 G CA -0.488 44.546 45.100 -0.110 0.000 1.038 214 G HN 0.305 nan 8.290 nan 0.000 0.518 215 H N -2.023 117.155 119.070 0.181 0.000 2.980 215 H HA 0.545 5.102 4.556 0.002 0.000 0.367 215 H C -0.337 175.058 175.328 0.112 0.000 1.206 215 H CA -0.609 55.559 56.048 0.200 0.000 1.126 215 H CB 2.275 32.159 29.762 0.203 0.000 1.838 215 H HN 0.669 nan 8.280 nan 0.000 0.552 216 I N -0.775 119.968 120.570 0.288 0.000 2.934 216 I HA 0.625 4.796 4.170 0.002 0.000 0.306 216 I C -1.276 174.975 176.117 0.222 0.000 1.110 216 I CA -1.066 60.330 61.300 0.160 0.000 1.019 216 I CB 2.204 40.245 38.000 0.069 0.000 1.227 216 I HN 0.412 nan 8.210 nan 0.000 0.434 217 I N 2.894 123.529 120.570 0.110 0.000 2.354 217 I HA 0.241 4.412 4.170 0.002 0.000 0.292 217 I C 0.354 176.515 176.117 0.074 0.000 0.989 217 I CA -0.420 60.948 61.300 0.114 0.000 1.188 217 I CB 1.876 39.882 38.000 0.009 0.000 1.342 217 I HN 0.646 nan 8.210 nan 0.000 0.457 218 S N 4.414 120.155 115.700 0.069 0.000 2.429 218 S HA 0.034 4.505 4.470 0.002 0.000 0.292 218 S C -0.345 174.289 174.600 0.057 0.000 1.183 218 S CA -0.324 57.910 58.200 0.056 0.000 1.088 218 S CB -0.308 62.923 63.200 0.052 0.000 1.018 218 S HN 0.491 nan 8.310 nan 0.000 0.511 219 D N 3.990 124.422 120.400 0.053 0.000 2.443 219 D HA 0.580 5.221 4.640 0.002 0.000 0.221 219 D C 0.390 176.726 176.300 0.060 0.000 1.097 219 D CA 0.950 54.980 54.000 0.051 0.000 0.865 219 D CB 0.404 41.220 40.800 0.028 0.000 1.034 219 D HN 0.875 nan 8.370 nan 0.000 0.511 220 G N 1.789 110.637 108.800 0.081 0.000 2.699 220 G HA2 0.373 4.334 3.960 0.002 0.000 0.686 220 G HA3 0.373 4.334 3.960 0.002 0.000 0.686 220 G C 0.715 175.693 174.900 0.130 0.000 1.301 220 G CA -0.057 45.097 45.100 0.090 0.000 0.816 220 G HN 1.393 nan 8.290 nan 0.000 0.595 221 G N -1.933 106.946 108.800 0.132 0.000 2.254 221 G HA2 -0.059 3.902 3.960 0.002 0.000 0.225 221 G HA3 -0.059 3.902 3.960 0.002 0.000 0.225 221 G C 1.011 176.066 174.900 0.259 0.000 1.003 221 G CA 0.742 45.950 45.100 0.180 0.000 0.622 221 G HN 2.061 nan 8.290 nan 0.000 0.507 222 C N 2.775 122.189 119.300 0.190 0.000 2.627 222 C HA 0.554 5.015 4.460 0.002 0.000 0.404 222 C C 1.909 176.899 174.990 0.000 0.000 1.340 222 C CA 0.902 59.946 59.018 0.042 0.000 1.758 222 C CB 0.129 27.813 27.740 -0.093 0.000 2.501 222 C HN 0.688 nan 8.230 nan 0.000 0.588 223 T N -1.828 112.726 114.554 -0.000 0.000 3.010 223 T HA 0.260 4.611 4.350 0.002 0.000 0.257 223 T C 0.272 174.940 174.700 -0.053 0.000 1.020 223 T CA 0.068 62.157 62.100 -0.019 0.000 0.938 223 T CB -0.361 68.516 68.868 0.016 0.000 1.049 223 T HN 0.923 nan 8.240 nan 0.000 0.522 224 C N -1.568 117.687 119.300 -0.073 0.000 3.306 224 C HA 0.614 5.075 4.460 0.002 0.000 0.335 224 C C -2.430 172.500 174.990 -0.100 0.000 1.382 224 C CA -1.599 57.372 59.018 -0.078 0.000 1.254 224 C CB 1.139 28.852 27.740 -0.044 0.000 1.555 224 C HN -0.082 nan 8.230 nan 0.000 0.463 225 P HA 0.058 nan 4.420 nan 0.000 0.219 225 P C 1.642 178.905 177.300 -0.062 0.000 1.146 225 P CA 2.532 65.592 63.100 -0.067 0.000 0.808 225 P CB -0.073 31.602 31.700 -0.041 0.000 0.779 226 G N 0.111 108.878 108.800 -0.056 0.000 2.421 226 G HA2 -0.251 3.710 3.960 0.002 0.000 0.216 226 G HA3 -0.251 3.710 3.960 0.002 0.000 0.216 226 G C 1.252 176.072 174.900 -0.134 0.000 1.171 226 G CA 0.898 45.971 45.100 -0.046 0.000 0.775 226 G HN 0.172 nan 8.290 nan 0.000 0.543 227 D N 0.295 120.549 120.400 -0.244 0.000 2.123 227 D HA -0.103 4.538 4.640 0.002 0.000 0.196 227 D C 2.787 178.674 176.300 -0.689 0.000 0.992 227 D CA 0.863 54.480 54.000 -0.640 0.000 0.833 227 D CB -0.517 39.953 40.800 -0.549 0.000 0.954 227 D HN 0.205 nan 8.370 nan 0.000 0.455 228 V N 1.486 121.188 119.914 -0.353 0.000 2.332 228 V HA -0.258 3.864 4.120 0.002 0.000 0.248 228 V C 2.543 178.565 176.094 -0.119 0.000 1.055 228 V CA 1.864 64.015 62.300 -0.248 0.000 1.038 228 V CB -0.835 30.936 31.823 -0.087 0.000 0.651 228 V HN 0.194 nan 8.190 nan 0.000 0.450 229 A N -0.394 122.413 122.820 -0.022 0.000 1.930 229 A HA -0.200 4.121 4.320 0.002 0.000 0.217 229 A C 2.312 179.967 177.584 0.119 0.000 1.175 229 A CA 1.773 53.877 52.037 0.112 0.000 0.627 229 A CB -0.381 18.658 19.000 0.065 0.000 0.815 229 A HN 0.545 nan 8.150 nan 0.000 0.443 230 K N -0.222 120.184 120.400 0.010 0.000 2.057 230 K HA -0.043 4.278 4.320 0.002 0.000 0.206 230 K C 2.368 179.097 176.600 0.215 0.000 1.050 230 K CA 1.019 57.417 56.287 0.185 0.000 0.935 230 K CB -0.363 32.163 32.500 0.044 0.000 0.715 230 K HN 0.425 nan 8.250 nan 0.000 0.439 231 A N 1.408 124.171 122.820 -0.095 0.000 1.873 231 A HA -0.204 4.117 4.320 0.002 0.000 0.218 231 A C 1.984 179.628 177.584 0.099 0.000 1.193 231 A CA 1.648 53.703 52.037 0.031 0.000 0.629 231 A CB -0.903 17.969 19.000 -0.213 0.000 0.826 231 A HN 0.192 nan 8.150 nan 0.000 0.447 232 F N 0.349 120.380 119.950 0.135 0.000 2.126 232 F HA -0.058 4.470 4.527 0.002 0.000 0.299 232 F C 2.680 178.583 175.800 0.172 0.000 1.096 232 F CA 0.914 58.997 58.000 0.139 0.000 1.255 232 F CB -1.147 37.903 39.000 0.083 0.000 0.997 232 F HN 0.272 nan 8.300 nan 0.000 0.479 233 G N -0.782 108.246 108.800 0.379 0.000 2.432 233 G HA2 -0.143 3.818 3.960 0.002 0.000 0.219 233 G HA3 -0.143 3.818 3.960 0.002 0.000 0.219 233 G C 1.802 176.978 174.900 0.460 0.000 1.135 233 G CA 0.737 46.025 45.100 0.313 0.000 0.767 233 G HN 0.462 nan 8.290 nan 0.000 0.550 234 A N -0.698 122.445 122.820 0.538 0.000 2.167 234 A HA 0.468 4.789 4.320 0.002 0.000 0.214 234 A C 1.951 179.714 177.584 0.298 0.000 1.151 234 A CA 1.584 53.869 52.037 0.415 0.000 0.735 234 A CB -0.205 18.944 19.000 0.248 0.000 0.802 234 A HN 1.521 nan 8.150 nan 0.000 0.467 235 G N -2.586 106.404 108.800 0.318 0.000 2.273 235 G HA2 0.228 4.189 3.960 0.002 0.000 0.162 235 G HA3 0.228 4.189 3.960 0.002 0.000 0.162 235 G C 0.374 175.508 174.900 0.389 0.000 1.006 235 G CA -0.047 45.264 45.100 0.352 0.000 0.704 235 G HN 1.394 nan 8.290 nan 0.000 0.487 236 A N 0.765 123.770 122.820 0.308 0.000 2.546 236 A HA 0.466 4.787 4.320 0.002 0.000 0.243 236 A C 1.206 179.049 177.584 0.432 0.000 1.063 236 A CA 1.095 53.295 52.037 0.272 0.000 0.757 236 A CB 0.203 19.248 19.000 0.076 0.000 0.991 236 A HN 0.264 nan 8.150 nan 0.000 0.503 237 D N 1.379 122.022 120.400 0.405 0.000 2.137 237 D HA 0.071 4.713 4.640 0.002 0.000 0.202 237 D C -0.048 176.359 176.300 0.178 0.000 0.970 237 D CA 1.440 55.626 54.000 0.310 0.000 0.837 237 D CB 0.102 41.011 40.800 0.182 0.000 0.981 237 D HN 0.608 nan 8.370 nan 0.000 0.475 238 F N -0.299 119.805 119.950 0.257 0.000 2.611 238 F HA 0.467 4.995 4.527 0.002 0.000 0.324 238 F C -0.123 175.689 175.800 0.019 0.000 1.061 238 F CA -1.179 56.977 58.000 0.260 0.000 0.954 238 F CB 2.083 41.113 39.000 0.050 0.000 1.301 238 F HN -0.444 nan 8.300 nan 0.000 0.482 239 V N 2.523 122.532 119.914 0.160 0.000 2.525 239 V HA 0.358 4.479 4.120 0.002 0.000 0.299 239 V C -0.648 175.514 176.094 0.112 0.000 1.034 239 V CA -0.675 61.582 62.300 -0.071 0.000 0.863 239 V CB 1.882 33.432 31.823 -0.454 0.000 0.999 239 V HN 0.752 nan 8.190 nan 0.000 0.423 240 M N 6.478 126.138 119.600 0.099 0.000 2.238 240 M HA 0.686 5.167 4.480 0.002 0.000 0.350 240 M C -1.817 174.561 176.300 0.130 0.000 1.138 240 M CA -0.364 55.020 55.300 0.140 0.000 1.040 240 M CB 1.040 33.703 32.600 0.106 0.000 1.639 240 M HN 0.545 nan 8.290 nan 0.000 0.451 241 L N 4.346 125.688 121.223 0.199 0.000 2.410 241 L HA 0.612 4.954 4.340 0.002 0.000 0.270 241 L C 0.389 177.409 176.870 0.250 0.000 0.983 241 L CA -0.551 54.377 54.840 0.146 0.000 0.822 241 L CB 1.971 44.020 42.059 -0.016 0.000 1.285 241 L HN 0.961 nan 8.230 nan 0.000 0.409 242 G N 0.996 109.902 108.800 0.177 0.000 2.834 242 G HA2 0.106 4.067 3.960 0.002 0.000 0.204 242 G HA3 0.106 4.067 3.960 0.002 0.000 0.204 242 G C 1.185 176.075 174.900 -0.017 0.000 1.176 242 G CA 0.759 46.011 45.100 0.252 0.000 0.818 242 G HN 0.741 nan 8.290 nan 0.000 0.638 243 G N 1.071 109.835 108.800 -0.061 0.000 2.418 243 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 243 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 243 G C 1.843 176.532 174.900 -0.352 0.000 1.158 243 G CA 1.038 45.920 45.100 -0.364 0.000 0.771 243 G HN 0.354 nan 8.290 nan 0.000 0.545 244 M N -0.568 118.873 119.600 -0.264 0.000 2.279 244 M HA 0.115 4.596 4.480 0.002 0.000 0.264 244 M C 1.634 177.731 176.300 -0.337 0.000 1.062 244 M CA 0.982 56.082 55.300 -0.333 0.000 1.099 244 M CB -0.035 32.304 32.600 -0.434 0.000 1.394 244 M HN 0.237 nan 8.290 nan 0.000 0.426 245 F N -0.667 119.259 119.950 -0.040 0.000 2.754 245 F HA 0.118 4.646 4.527 0.002 0.000 0.297 245 F C 1.677 177.487 175.800 0.017 0.000 1.122 245 F CA -0.415 57.627 58.000 0.070 0.000 1.400 245 F CB -0.612 38.405 39.000 0.028 0.000 1.117 245 F HN -0.026 nan 8.300 nan 0.000 0.587 246 S N -0.070 115.503 115.700 -0.212 0.000 2.563 246 S HA 0.386 4.858 4.470 0.002 0.000 0.284 246 S C 1.424 175.800 174.600 -0.373 0.000 1.331 246 S CA 0.154 58.071 58.200 -0.471 0.000 1.047 246 S CB 0.853 63.223 63.200 -1.383 0.000 0.859 246 S HN 0.813 nan 8.310 nan 0.000 0.514 247 G N 1.173 109.832 108.800 -0.235 0.000 2.175 247 G HA2 -0.196 3.765 3.960 0.002 0.000 0.244 247 G HA3 -0.196 3.765 3.960 0.002 0.000 0.244 247 G C -0.110 174.642 174.900 -0.248 0.000 0.982 247 G CA 0.383 45.349 45.100 -0.222 0.000 0.641 247 G HN 1.037 nan 8.290 nan 0.000 0.527 248 H N -0.458 118.623 119.070 0.017 0.000 2.500 248 H HA 0.547 5.104 4.556 0.002 0.000 0.351 248 H C 1.897 177.294 175.328 0.114 0.000 1.281 248 H CA 0.387 56.435 56.048 0.001 0.000 1.368 248 H CB 0.795 30.560 29.762 0.006 0.000 1.616 248 H HN 0.056 nan 8.280 nan 0.000 0.591 249 T N 0.088 114.803 114.554 0.269 0.000 2.833 249 T HA -0.134 4.217 4.350 0.002 0.000 0.269 249 T C 1.233 176.037 174.700 0.173 0.000 1.054 249 T CA 1.403 63.661 62.100 0.262 0.000 1.135 249 T CB -0.136 68.868 68.868 0.227 0.000 0.869 249 T HN 0.523 nan 8.240 nan 0.000 0.466 250 E N 0.152 120.438 120.200 0.143 0.000 2.358 250 E HA 0.096 4.447 4.350 0.002 0.000 0.195 250 E C 0.578 177.232 176.600 0.090 0.000 1.010 250 E CA -0.023 56.431 56.400 0.090 0.000 0.856 250 E CB -0.382 29.343 29.700 0.043 0.000 0.795 250 E HN 0.473 nan 8.360 nan 0.000 0.504 251 C N 1.692 121.066 119.300 0.124 0.000 2.644 251 C HA 0.543 5.004 4.460 0.002 0.000 0.417 251 C C 1.029 176.077 174.990 0.096 0.000 1.304 251 C CA -1.260 57.822 59.018 0.108 0.000 2.035 251 C CB -0.091 27.723 27.740 0.123 0.000 2.673 251 C HN 0.422 nan 8.230 nan 0.000 0.602 252 A N 2.759 125.623 122.820 0.074 0.000 2.511 252 A HA 0.533 4.854 4.320 0.002 0.000 0.242 252 A C 0.730 178.364 177.584 0.084 0.000 1.069 252 A CA 0.796 52.873 52.037 0.067 0.000 0.763 252 A CB -0.640 18.375 19.000 0.026 0.000 1.001 252 A HN 2.325 nan 8.150 nan 0.000 0.498 253 G N -0.291 108.556 108.800 0.078 0.000 2.576 253 G HA2 0.565 4.526 3.960 0.002 0.000 0.686 253 G HA3 0.565 4.526 3.960 0.002 0.000 0.686 253 G C -0.642 174.293 174.900 0.059 0.000 1.242 253 G CA 0.196 45.340 45.100 0.075 0.000 0.819 253 G HN 1.747 nan 8.290 nan 0.000 0.655 254 E N 0.122 120.342 120.200 0.034 0.000 2.283 254 E HA 0.765 5.116 4.350 0.002 0.000 0.267 254 E C 0.620 177.210 176.600 -0.016 0.000 1.045 254 E CA -0.165 56.238 56.400 0.006 0.000 0.884 254 E CB 1.542 31.239 29.700 -0.005 0.000 1.106 254 E HN 1.766 nan 8.360 nan 0.000 0.408 255 V N 1.814 121.683 119.914 -0.075 0.000 2.637 255 V HA 0.223 4.344 4.120 0.002 0.000 0.296 255 V C 0.425 176.468 176.094 -0.085 0.000 1.046 255 V CA 0.127 62.345 62.300 -0.136 0.000 1.066 255 V CB 0.469 32.095 31.823 -0.329 0.000 0.968 255 V HN 0.689 nan 8.190 nan 0.000 0.483 256 I N 4.165 124.701 120.570 -0.056 0.000 2.488 256 I HA 0.413 4.584 4.170 0.002 0.000 0.299 256 I C 0.170 176.265 176.117 -0.037 0.000 0.984 256 I CA -0.211 61.070 61.300 -0.032 0.000 1.250 256 I CB 1.416 39.413 38.000 -0.004 0.000 1.389 256 I HN 0.631 nan 8.210 nan 0.000 0.488 257 E N 5.060 125.243 120.200 -0.029 0.000 2.580 257 E HA 0.312 4.663 4.350 0.002 0.000 0.248 257 E C -0.901 175.691 176.600 -0.014 0.000 1.018 257 E CA -0.558 55.827 56.400 -0.025 0.000 0.775 257 E CB 1.356 31.035 29.700 -0.035 0.000 1.378 257 E HN 0.339 nan 8.360 nan 0.000 0.401 258 R N 3.015 123.512 120.500 -0.006 0.000 2.476 258 R HA 0.294 4.635 4.340 0.002 0.000 0.305 258 R C -0.684 175.617 176.300 0.001 0.000 0.965 258 R CA -0.346 55.753 56.100 -0.002 0.000 0.867 258 R CB 0.465 30.765 30.300 -0.000 0.000 1.176 258 R HN 0.394 nan 8.270 nan 0.000 0.447 259 N N 3.049 121.749 118.700 0.001 0.000 2.756 259 N HA -0.167 4.575 4.740 0.002 0.000 0.248 259 N C 0.087 175.601 175.510 0.005 0.000 1.062 259 N CA 1.489 54.540 53.050 0.003 0.000 0.696 259 N CB -1.274 37.215 38.487 0.004 0.000 0.946 259 N HN 1.110 nan 8.380 nan 0.000 0.548 260 G N -0.307 108.496 108.800 0.005 0.000 2.272 260 G HA2 -0.325 3.636 3.960 0.002 0.000 0.280 260 G HA3 -0.325 3.636 3.960 0.002 0.000 0.280 260 G C -0.256 174.652 174.900 0.014 0.000 1.067 260 G CA 0.451 45.556 45.100 0.008 0.000 0.902 260 G HN 0.534 nan 8.290 nan 0.000 0.500 261 R N -0.606 119.902 120.500 0.013 0.000 2.508 261 R HA 0.314 4.655 4.340 0.002 0.000 0.283 261 R C -0.693 175.619 176.300 0.019 0.000 1.120 261 R CA -0.747 55.366 56.100 0.022 0.000 0.958 261 R CB 1.633 31.944 30.300 0.019 0.000 1.215 261 R HN 0.134 nan 8.270 nan 0.000 0.427 262 K N 3.675 124.098 120.400 0.039 0.000 2.201 262 K HA 0.612 4.933 4.320 0.002 0.000 0.278 262 K C -0.083 176.560 176.600 0.071 0.000 1.027 262 K CA -0.440 55.859 56.287 0.019 0.000 0.909 262 K CB 0.943 33.445 32.500 0.004 0.000 1.062 262 K HN 0.382 nan 8.250 nan 0.000 0.465 263 L N 1.165 122.408 121.223 0.033 0.000 2.415 263 L HA 0.624 4.965 4.340 0.002 0.000 0.256 263 L C -0.347 176.557 176.870 0.058 0.000 1.010 263 L CA -1.019 53.860 54.840 0.065 0.000 0.826 263 L CB 1.970 44.057 42.059 0.047 0.000 1.405 263 L HN 0.297 nan 8.230 nan 0.000 0.410 264 K N 1.202 121.656 120.400 0.089 0.000 2.316 264 K HA 0.584 4.905 4.320 0.002 0.000 0.251 264 K C -1.418 175.254 176.600 0.120 0.000 0.934 264 K CA -0.926 55.420 56.287 0.098 0.000 0.802 264 K CB 2.846 35.419 32.500 0.122 0.000 1.171 264 K HN 0.382 nan 8.250 nan 0.000 0.426 265 L N 2.837 124.146 121.223 0.143 0.000 2.349 265 L HA 0.391 4.732 4.340 0.002 0.000 0.275 265 L C -0.911 176.152 176.870 0.321 0.000 1.115 265 L CA 0.102 55.063 54.840 0.202 0.000 0.820 265 L CB 0.112 42.274 42.059 0.172 0.000 1.135 265 L HN 0.544 nan 8.230 nan 0.000 0.445 266 F N 6.178 126.203 119.950 0.125 0.000 2.539 266 F HA 0.569 5.097 4.527 0.002 0.000 0.318 266 F C -1.377 174.487 175.800 0.107 0.000 1.135 266 F CA -0.718 57.302 58.000 0.034 0.000 0.915 266 F CB 1.075 40.071 39.000 -0.008 0.000 1.176 266 F HN 0.516 nan 8.300 nan 0.000 0.440 267 Y N 3.221 123.211 120.300 -0.517 0.000 2.553 267 Y HA 0.808 5.359 4.550 0.002 0.000 0.347 267 Y C -0.032 175.567 175.900 -0.501 0.000 1.019 267 Y CA -1.910 55.935 58.100 -0.425 0.000 1.032 267 Y CB 0.568 38.900 38.460 -0.212 0.000 1.284 267 Y HN 0.762 nan 8.280 nan 0.000 0.466 268 G N 2.143 110.832 108.800 -0.184 0.000 2.484 268 G HA2 0.159 4.120 3.960 0.002 0.000 0.235 268 G HA3 0.159 4.120 3.960 0.002 0.000 0.235 268 G C 0.320 175.197 174.900 -0.038 0.000 1.282 268 G CA -0.610 44.394 45.100 -0.159 0.000 0.857 268 G HN 0.938 nan 8.290 nan 0.000 0.571 269 M N 1.028 120.594 119.600 -0.057 0.000 2.213 269 M HA -0.067 4.415 4.480 0.002 0.000 0.263 269 M C 1.861 178.270 176.300 0.182 0.000 1.062 269 M CA 1.314 56.657 55.300 0.073 0.000 1.105 269 M CB 0.153 32.746 32.600 -0.011 0.000 1.385 269 M HN 0.401 nan 8.290 nan 0.000 0.417 270 S N -0.186 115.572 115.700 0.098 0.000 2.601 270 S HA 0.153 4.624 4.470 0.002 0.000 0.244 270 S C 0.445 175.079 174.600 0.056 0.000 1.001 270 S CA -0.522 57.740 58.200 0.105 0.000 0.984 270 S CB -0.032 63.213 63.200 0.075 0.000 0.842 270 S HN 0.472 nan 8.310 nan 0.000 0.474 271 S N 1.166 116.899 115.700 0.056 0.000 2.596 271 S HA 0.183 4.654 4.470 0.002 0.000 0.260 271 S C 0.593 175.188 174.600 -0.007 0.000 1.336 271 S CA -0.397 57.816 58.200 0.022 0.000 0.993 271 S CB 0.419 63.643 63.200 0.041 0.000 0.923 271 S HN 0.103 nan 8.310 nan 0.000 0.567 272 D N 1.233 121.610 120.400 -0.037 0.000 2.149 272 D HA -0.059 4.582 4.640 0.002 0.000 0.198 272 D C 1.991 178.216 176.300 -0.124 0.000 0.990 272 D CA 1.775 55.735 54.000 -0.066 0.000 0.839 272 D CB -0.945 39.816 40.800 -0.064 0.000 0.948 272 D HN 0.700 nan 8.370 nan 0.000 0.460 273 T N 0.362 114.806 114.554 -0.184 0.000 2.684 273 T HA -0.156 4.195 4.350 0.002 0.000 0.267 273 T C 1.988 176.443 174.700 -0.408 0.000 1.036 273 T CA 1.695 63.571 62.100 -0.374 0.000 1.148 273 T CB -0.352 68.137 68.868 -0.631 0.000 0.863 273 T HN 0.220 nan 8.240 nan 0.000 0.436 274 A N 0.925 123.617 122.820 -0.213 0.000 1.898 274 A HA -0.043 4.278 4.320 0.002 0.000 0.216 274 A C 2.264 179.802 177.584 -0.077 0.000 1.181 274 A CA 1.757 53.760 52.037 -0.056 0.000 0.620 274 A CB -0.684 18.440 19.000 0.206 0.000 0.819 274 A HN 0.403 nan 8.150 nan 0.000 0.442 275 M N 0.431 120.003 119.600 -0.046 0.000 2.108 275 M HA -0.156 4.325 4.480 0.002 0.000 0.261 275 M C 1.556 177.806 176.300 -0.084 0.000 1.066 275 M CA 1.728 57.010 55.300 -0.030 0.000 1.107 275 M CB -0.479 32.107 32.600 -0.023 0.000 1.356 275 M HN 0.432 nan 8.290 nan 0.000 0.406 276 N N -0.378 118.237 118.700 -0.141 0.000 2.216 276 N HA -0.147 4.594 4.740 0.002 0.000 0.183 276 N C 1.657 177.038 175.510 -0.214 0.000 1.017 276 N CA 1.093 54.050 53.050 -0.155 0.000 0.861 276 N CB -0.377 38.014 38.487 -0.161 0.000 0.986 276 N HN 0.457 nan 8.380 nan 0.000 0.428 277 K N -0.070 120.114 120.400 -0.359 0.000 2.155 277 K HA -0.050 4.271 4.320 0.002 0.000 0.203 277 K C 0.197 176.455 176.600 -0.570 0.000 1.052 277 K CA 0.952 56.914 56.287 -0.541 0.000 0.948 277 K CB 0.251 32.263 32.500 -0.813 0.000 0.728 277 K HN 0.263 nan 8.250 nan 0.000 0.448 282 V N -3.516 116.431 119.914 0.056 0.000 3.372 282 V HA 0.625 4.746 4.120 0.002 0.000 0.304 282 V C 1.941 178.109 176.094 0.123 0.000 1.530 282 V CA 1.192 63.559 62.300 0.112 0.000 1.080 282 V CB 0.028 31.979 31.823 0.213 0.000 0.929 282 V HN 0.511 nan 8.190 nan 0.000 0.455 283 A N 1.753 124.609 122.820 0.061 0.000 1.859 283 A HA -0.023 4.298 4.320 0.002 0.000 0.217 283 A C 1.788 179.399 177.584 0.044 0.000 1.198 283 A CA 2.738 54.799 52.037 0.040 0.000 0.629 283 A CB -0.588 18.419 19.000 0.011 0.000 0.830 283 A HN 1.291 nan 8.150 nan 0.000 0.446 284 E N -1.793 118.432 120.200 0.041 0.000 3.388 284 E HA 0.428 4.779 4.350 0.002 0.000 0.214 284 E C 0.593 177.237 176.600 0.074 0.000 1.040 284 E CA -0.246 56.171 56.400 0.029 0.000 1.327 284 E CB -0.627 29.065 29.700 -0.015 0.000 1.243 284 E HN 0.561 nan 8.360 nan 0.000 0.444 285 Y N 1.182 121.455 120.300 -0.044 0.000 2.243 285 Y HA 0.190 4.742 4.550 0.002 0.000 0.293 285 Y C 0.809 176.672 175.900 -0.062 0.000 1.124 285 Y CA 1.240 59.311 58.100 -0.049 0.000 1.159 285 Y CB 0.543 39.001 38.460 -0.004 0.000 1.008 285 Y HN 0.176 nan 8.280 nan 0.000 0.527 286 R N -1.300 119.177 120.500 -0.038 0.000 2.919 286 R HA 0.530 4.871 4.340 0.002 0.000 0.260 286 R C 1.089 177.352 176.300 -0.061 0.000 1.067 286 R CA 0.072 56.096 56.100 -0.127 0.000 1.003 286 R CB 0.843 31.050 30.300 -0.156 0.000 1.192 286 R HN 0.065 nan 8.270 nan 0.000 0.488 287 A N 0.564 123.347 122.820 -0.061 0.000 2.070 287 A HA -0.074 4.247 4.320 0.002 0.000 0.220 287 A C 0.680 178.250 177.584 -0.023 0.000 1.159 287 A CA 1.540 53.556 52.037 -0.035 0.000 0.656 287 A CB -0.143 18.845 19.000 -0.020 0.000 0.800 287 A HN 0.659 nan 8.150 nan 0.000 0.453 288 S N -1.086 114.599 115.700 -0.024 0.000 2.569 288 S HA 0.527 4.998 4.470 0.002 0.000 0.280 288 S C -1.063 173.530 174.600 -0.013 0.000 1.111 288 S CA -0.854 57.336 58.200 -0.017 0.000 0.887 288 S CB 1.226 64.416 63.200 -0.016 0.000 1.095 288 S HN 0.273 nan 8.310 nan 0.000 0.476 289 E N 1.192 121.387 120.200 -0.008 0.000 2.166 289 E HA 0.434 4.785 4.350 0.002 0.000 0.279 289 E C 0.670 177.263 176.600 -0.011 0.000 1.095 289 E CA -0.281 56.117 56.400 -0.004 0.000 0.888 289 E CB 0.617 30.314 29.700 -0.005 0.000 1.041 289 E HN 0.729 nan 8.360 nan 0.000 0.414 290 G N 3.171 111.963 108.800 -0.014 0.000 2.562 290 G HA2 0.140 4.101 3.960 0.002 0.000 0.275 290 G HA3 0.140 4.101 3.960 0.002 0.000 0.275 290 G C -0.174 174.711 174.900 -0.024 0.000 1.196 290 G CA -0.641 44.442 45.100 -0.028 0.000 0.908 290 G HN 0.352 nan 8.290 nan 0.000 0.524 291 K N -0.555 119.828 120.400 -0.029 0.000 2.219 291 K HA 0.304 4.625 4.320 0.002 0.000 0.258 291 K C -0.198 176.393 176.600 -0.014 0.000 1.008 291 K CA 0.325 56.603 56.287 -0.015 0.000 0.928 291 K CB 0.583 33.084 32.500 0.001 0.000 0.983 291 K HN 0.350 nan 8.250 nan 0.000 0.484 292 T N 1.600 116.158 114.554 0.007 0.000 2.786 292 T HA 0.359 4.710 4.350 0.002 0.000 0.283 292 T C -0.626 174.106 174.700 0.054 0.000 0.992 292 T CA -0.830 61.292 62.100 0.037 0.000 0.954 292 T CB 0.864 69.734 68.868 0.003 0.000 0.934 292 T HN 0.406 nan 8.240 nan 0.000 0.440 293 V N 0.934 120.909 119.914 0.101 0.000 2.864 293 V HA 0.687 4.808 4.120 0.002 0.000 0.314 293 V C -0.527 175.651 176.094 0.140 0.000 1.073 293 V CA -1.267 61.104 62.300 0.118 0.000 0.956 293 V CB 1.988 33.901 31.823 0.150 0.000 1.023 293 V HN 0.795 nan 8.190 nan 0.000 0.435 294 E N 1.928 122.187 120.200 0.098 0.000 2.167 294 E HA 0.515 4.867 4.350 0.002 0.000 0.284 294 E C -0.696 175.951 176.600 0.080 0.000 1.016 294 E CA -0.477 55.977 56.400 0.089 0.000 0.817 294 E CB 2.129 31.862 29.700 0.056 0.000 1.080 294 E HN 0.761 nan 8.360 nan 0.000 0.397 295 V N 3.601 123.561 119.914 0.078 0.000 2.483 295 V HA 0.406 4.527 4.120 0.002 0.000 0.295 295 V C -2.554 173.549 176.094 0.016 0.000 1.035 295 V CA -2.739 59.576 62.300 0.025 0.000 0.896 295 V CB 1.493 33.295 31.823 -0.035 0.000 0.986 295 V HN 0.457 nan 8.190 nan 0.000 0.447 296 P HA -0.024 nan 4.420 nan 0.000 0.261 296 P C -1.065 176.245 177.300 0.017 0.000 1.173 296 P CA 0.475 63.585 63.100 0.016 0.000 0.760 296 P CB -0.139 31.553 31.700 -0.013 0.000 0.783 297 Y N 4.323 124.588 120.300 -0.058 0.000 2.677 297 Y HA -0.043 4.508 4.550 0.002 0.000 0.335 297 Y C 1.286 177.142 175.900 -0.073 0.000 1.162 297 Y CA 0.459 58.522 58.100 -0.062 0.000 1.483 297 Y CB 0.204 38.651 38.460 -0.022 0.000 1.209 297 Y HN 0.334 nan 8.280 nan 0.000 0.528 298 K N 4.859 124.944 120.400 -0.525 0.000 2.379 298 K HA 0.285 4.606 4.320 0.002 0.000 0.194 298 K C 1.070 177.395 176.600 -0.459 0.000 1.031 298 K CA 0.558 56.579 56.287 -0.443 0.000 1.037 298 K CB 0.117 32.307 32.500 -0.517 0.000 0.824 298 K HN 1.023 nan 8.250 nan 0.000 0.516 299 G N 2.258 110.493 108.800 -0.943 0.000 2.508 299 G HA2 -0.235 3.726 3.960 0.002 0.000 0.220 299 G HA3 -0.235 3.726 3.960 0.002 0.000 0.220 299 G C -1.345 173.493 174.900 -0.103 0.000 1.287 299 G CA -0.553 44.198 45.100 -0.582 0.000 0.916 299 G HN 0.275 nan 8.290 nan 0.000 0.574 300 D N -0.586 119.806 120.400 -0.013 0.000 2.382 300 D HA 0.358 4.999 4.640 0.002 0.000 0.245 300 D C 1.346 177.613 176.300 -0.055 0.000 1.120 300 D CA 0.348 54.361 54.000 0.021 0.000 0.890 300 D CB 1.966 42.781 40.800 0.025 0.000 1.201 300 D HN 0.558 nan 8.370 nan 0.000 0.433 301 V N 2.190 122.003 119.914 -0.167 0.000 2.809 301 V HA -0.176 3.945 4.120 0.002 0.000 0.256 301 V C 1.940 177.895 176.094 -0.232 0.000 1.080 301 V CA 1.530 63.544 62.300 -0.476 0.000 1.102 301 V CB -0.204 31.382 31.823 -0.394 0.000 0.705 301 V HN 0.542 nan 8.190 nan 0.000 0.475 302 E N 1.378 121.523 120.200 -0.092 0.000 2.068 302 E HA -0.278 4.073 4.350 0.002 0.000 0.207 302 E C 1.929 178.492 176.600 -0.060 0.000 1.032 302 E CA 2.384 58.770 56.400 -0.024 0.000 0.839 302 E CB -0.431 29.292 29.700 0.039 0.000 0.758 302 E HN 0.671 nan 8.360 nan 0.000 0.457 303 N N -0.632 118.037 118.700 -0.050 0.000 2.104 303 N HA -0.123 4.618 4.740 0.002 0.000 0.190 303 N C 1.858 177.339 175.510 -0.049 0.000 1.024 303 N CA 1.838 54.867 53.050 -0.034 0.000 0.853 303 N CB -0.872 37.606 38.487 -0.016 0.000 1.008 303 N HN 0.231 nan 8.380 nan 0.000 0.424 304 T N 1.883 116.390 114.554 -0.078 0.000 2.708 304 T HA 0.006 4.357 4.350 0.002 0.000 0.266 304 T C 2.131 176.795 174.700 -0.061 0.000 1.037 304 T CA 0.631 62.693 62.100 -0.063 0.000 1.146 304 T CB -0.224 68.598 68.868 -0.077 0.000 0.865 304 T HN 0.158 nan 8.240 nan 0.000 0.435 305 I N 0.796 121.328 120.570 -0.063 0.000 2.118 305 I HA -0.202 3.969 4.170 0.002 0.000 0.241 305 I C 2.276 178.318 176.117 -0.125 0.000 1.070 305 I CA 1.394 62.640 61.300 -0.091 0.000 1.327 305 I CB -0.389 37.421 38.000 -0.317 0.000 1.034 305 I HN 0.211 nan 8.210 nan 0.000 0.405 306 L N 0.013 121.163 121.223 -0.121 0.000 2.083 306 L HA -0.240 4.101 4.340 0.002 0.000 0.209 306 L C 2.102 178.948 176.870 -0.039 0.000 1.083 306 L CA 1.154 55.955 54.840 -0.066 0.000 0.752 306 L CB -0.702 41.342 42.059 -0.025 0.000 0.899 306 L HN 0.290 nan 8.230 nan 0.000 0.433 307 D N 0.174 120.551 120.400 -0.038 0.000 2.117 307 D HA -0.132 4.510 4.640 0.002 0.000 0.198 307 D C 2.291 178.572 176.300 -0.032 0.000 0.982 307 D CA 1.180 55.162 54.000 -0.030 0.000 0.828 307 D CB -0.000 40.782 40.800 -0.030 0.000 0.967 307 D HN 0.294 nan 8.370 nan 0.000 0.464 308 I N 0.538 121.084 120.570 -0.040 0.000 2.163 308 I HA -0.225 3.947 4.170 0.002 0.000 0.240 308 I C 2.416 178.532 176.117 -0.001 0.000 1.081 308 I CA 0.773 62.056 61.300 -0.028 0.000 1.353 308 I CB -0.255 37.727 38.000 -0.029 0.000 1.054 308 I HN -0.021 nan 8.210 nan 0.000 0.407 309 L N 0.480 121.701 121.223 -0.003 0.000 2.017 309 L HA -0.128 4.213 4.340 0.002 0.000 0.208 309 L C 2.752 179.610 176.870 -0.019 0.000 1.073 309 L CA 1.644 56.484 54.840 -0.000 0.000 0.745 309 L CB -1.373 40.684 42.059 -0.003 0.000 0.894 309 L HN 0.321 nan 8.230 nan 0.000 0.432 310 G N -0.013 108.774 108.800 -0.023 0.000 2.446 310 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 310 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 310 G C 1.585 176.459 174.900 -0.044 0.000 1.168 310 G CA 0.805 45.887 45.100 -0.030 0.000 0.771 310 G HN 0.494 nan 8.290 nan 0.000 0.551 311 G N 0.337 109.119 108.800 -0.030 0.000 2.443 311 G HA2 -0.046 3.916 3.960 0.002 0.000 0.219 311 G HA3 -0.046 3.916 3.960 0.002 0.000 0.219 311 G C 1.682 176.557 174.900 -0.043 0.000 1.131 311 G CA 0.916 46.000 45.100 -0.028 0.000 0.775 311 G HN 0.419 nan 8.290 nan 0.000 0.547 312 L N -0.050 121.155 121.223 -0.030 0.000 2.270 312 L HA 0.313 4.654 4.340 0.002 0.000 0.210 312 L C 2.718 179.536 176.870 -0.086 0.000 1.104 312 L CA 0.981 55.806 54.840 -0.025 0.000 0.804 312 L CB -0.238 41.838 42.059 0.029 0.000 0.937 312 L HN 0.062 nan 8.230 nan 0.000 0.450 313 R N -1.161 119.278 120.500 -0.102 0.000 2.075 313 R HA -0.074 4.267 4.340 0.002 0.000 0.232 313 R C 2.275 178.433 176.300 -0.237 0.000 1.126 313 R CA 1.458 57.475 56.100 -0.138 0.000 0.963 313 R CB -0.399 29.839 30.300 -0.104 0.000 0.858 313 R HN 0.346 nan 8.270 nan 0.000 0.435 314 S N 0.119 115.645 115.700 -0.290 0.000 2.353 314 S HA -0.152 4.320 4.470 0.002 0.000 0.222 314 S C 1.964 176.086 174.600 -0.796 0.000 1.035 314 S CA 1.939 59.768 58.200 -0.618 0.000 1.025 314 S CB -0.404 62.566 63.200 -0.385 0.000 0.902 314 S HN 0.393 nan 8.310 nan 0.000 0.440 315 T N 1.528 115.885 114.554 -0.328 0.000 2.653 315 T HA -0.201 4.151 4.350 0.002 0.000 0.268 315 T C 2.027 176.637 174.700 -0.150 0.000 1.035 315 T CA 1.610 63.624 62.100 -0.143 0.000 1.154 315 T CB -0.847 67.998 68.868 -0.037 0.000 0.862 315 T HN 0.447 nan 8.240 nan 0.000 0.441 316 C N 1.498 120.698 119.300 -0.166 0.000 2.429 316 C HA -0.080 4.381 4.460 0.002 0.000 0.277 316 C C 3.107 178.018 174.990 -0.132 0.000 1.262 316 C CA 1.217 60.160 59.018 -0.125 0.000 1.733 316 C CB -1.479 26.187 27.740 -0.123 0.000 2.010 316 C HN 0.639 nan 8.230 nan 0.000 0.483 317 T N 0.467 114.884 114.554 -0.228 0.000 2.665 317 T HA -0.195 4.156 4.350 0.002 0.000 0.268 317 T C 1.432 176.121 174.700 -0.019 0.000 1.035 317 T CA 1.878 63.870 62.100 -0.181 0.000 1.151 317 T CB -0.464 68.219 68.868 -0.309 0.000 0.862 317 T HN 0.510 nan 8.240 nan 0.000 0.438 318 Y N 1.163 121.450 120.300 -0.022 0.000 2.439 318 Y HA 0.092 4.643 4.550 0.002 0.000 0.292 318 Y C 2.519 178.402 175.900 -0.029 0.000 1.130 318 Y CA -0.560 57.527 58.100 -0.022 0.000 1.254 318 Y CB -1.029 37.420 38.460 -0.019 0.000 1.000 318 Y HN 0.228 nan 8.280 nan 0.000 0.554 319 V N -3.923 116.045 119.914 0.090 0.000 3.650 319 V HA 0.541 4.662 4.120 0.002 0.000 0.271 319 V C 1.484 177.583 176.094 0.008 0.000 1.281 319 V CA 0.509 62.826 62.300 0.027 0.000 1.120 319 V CB -0.166 31.647 31.823 -0.017 0.000 0.856 319 V HN 0.373 nan 8.190 nan 0.000 0.443 320 G N 0.165 108.970 108.800 0.008 0.000 2.142 320 G HA2 0.047 4.008 3.960 0.002 0.000 0.225 320 G HA3 0.047 4.008 3.960 0.002 0.000 0.225 320 G C 0.119 175.005 174.900 -0.023 0.000 1.015 320 G CA 0.086 45.184 45.100 -0.004 0.000 0.716 320 G HN 1.671 nan 8.290 nan 0.000 0.508 321 A N -0.196 122.601 122.820 -0.039 0.000 2.256 321 A HA 0.889 5.210 4.320 0.002 0.000 0.317 321 A C 1.169 178.714 177.584 -0.065 0.000 1.318 321 A CA 0.769 52.775 52.037 -0.051 0.000 0.894 321 A CB 1.042 20.008 19.000 -0.057 0.000 1.165 321 A HN 1.711 nan 8.150 nan 0.000 0.525 322 A N 2.862 125.647 122.820 -0.059 0.000 2.119 322 A HA 0.181 4.502 4.320 0.002 0.000 0.216 322 A C 0.937 178.474 177.584 -0.078 0.000 1.152 322 A CA 0.968 52.967 52.037 -0.063 0.000 0.708 322 A CB 0.036 19.005 19.000 -0.052 0.000 0.805 322 A HN 0.658 nan 8.150 nan 0.000 0.460 323 K N -0.998 119.350 120.400 -0.087 0.000 2.427 323 K HA 0.400 4.722 4.320 0.002 0.000 0.252 323 K C 0.064 176.587 176.600 -0.128 0.000 0.931 323 K CA -0.734 55.488 56.287 -0.109 0.000 0.793 323 K CB 1.961 34.397 32.500 -0.108 0.000 1.211 323 K HN 0.023 nan 8.250 nan 0.000 0.426 324 L N 3.615 124.737 121.223 -0.170 0.000 2.197 324 L HA -0.218 4.123 4.340 0.002 0.000 0.215 324 L C 2.218 178.972 176.870 -0.192 0.000 1.095 324 L CA 1.963 56.667 54.840 -0.227 0.000 0.764 324 L CB -0.350 41.503 42.059 -0.343 0.000 0.897 324 L HN 0.690 nan 8.230 nan 0.000 0.436 325 K N -0.173 120.126 120.400 -0.168 0.000 2.074 325 K HA -0.255 4.066 4.320 0.002 0.000 0.209 325 K C 1.721 178.281 176.600 -0.067 0.000 1.048 325 K CA 2.197 58.412 56.287 -0.120 0.000 0.926 325 K CB -0.181 32.236 32.500 -0.137 0.000 0.713 325 K HN 0.550 nan 8.250 nan 0.000 0.444 326 E N 0.515 120.674 120.200 -0.068 0.000 2.482 326 E HA -0.113 4.238 4.350 0.002 0.000 0.196 326 E C 1.681 178.266 176.600 -0.026 0.000 1.047 326 E CA 0.032 56.407 56.400 -0.042 0.000 0.869 326 E CB 0.053 29.724 29.700 -0.047 0.000 0.836 326 E HN 0.187 nan 8.360 nan 0.000 0.520 327 L N 1.209 122.414 121.223 -0.029 0.000 1.989 327 L HA -0.222 4.119 4.340 0.002 0.000 0.211 327 L C 2.102 178.987 176.870 0.026 0.000 1.071 327 L CA 2.202 57.038 54.840 -0.008 0.000 0.749 327 L CB -0.816 41.243 42.059 -0.000 0.000 0.890 327 L HN 0.026 nan 8.230 nan 0.000 0.431 328 S N -0.391 115.353 115.700 0.074 0.000 2.382 328 S HA -0.207 4.264 4.470 0.002 0.000 0.228 328 S C 1.961 176.606 174.600 0.075 0.000 1.027 328 S CA 1.263 59.531 58.200 0.114 0.000 0.991 328 S CB -0.671 62.633 63.200 0.173 0.000 0.823 328 S HN 0.482 nan 8.310 nan 0.000 0.469 329 R N 1.373 121.901 120.500 0.047 0.000 2.105 329 R HA 0.067 4.408 4.340 0.002 0.000 0.239 329 R C 2.135 178.443 176.300 0.013 0.000 1.135 329 R CA 1.334 57.452 56.100 0.031 0.000 0.967 329 R CB -0.211 30.098 30.300 0.015 0.000 0.861 329 R HN 0.367 nan 8.270 nan 0.000 0.442 330 R N -0.084 120.413 120.500 -0.005 0.000 2.362 330 R HA 0.279 4.620 4.340 0.002 0.000 0.227 330 R C -0.275 175.988 176.300 -0.061 0.000 0.905 330 R CA -0.031 56.054 56.100 -0.025 0.000 1.067 330 R CB 1.076 31.362 30.300 -0.024 0.000 1.078 330 R HN 0.041 nan 8.270 nan 0.000 0.516 331 A N 1.276 124.045 122.820 -0.084 0.000 2.396 331 A HA 0.284 4.606 4.320 0.002 0.000 0.279 331 A C -0.275 177.165 177.584 -0.240 0.000 1.165 331 A CA 0.319 52.216 52.037 -0.233 0.000 0.824 331 A CB 0.421 19.263 19.000 -0.264 0.000 1.100 331 A HN 0.008 nan 8.150 nan 0.000 0.516 332 T N 3.386 117.777 114.554 -0.272 0.000 2.792 332 T HA 0.553 4.904 4.350 0.002 0.000 0.280 332 T C -0.697 173.851 174.700 -0.254 0.000 0.990 332 T CA 0.051 62.054 62.100 -0.161 0.000 0.960 332 T CB 0.143 68.985 68.868 -0.044 0.000 0.939 332 T HN 0.366 nan 8.240 nan 0.000 0.439 333 F N 3.405 123.392 119.950 0.062 0.000 2.397 333 F HA 0.633 5.162 4.527 0.002 0.000 0.331 333 F C 0.655 176.486 175.800 0.052 0.000 1.090 333 F CA -1.301 56.738 58.000 0.064 0.000 1.065 333 F CB 0.843 39.889 39.000 0.076 0.000 1.184 333 F HN 0.420 nan 8.300 nan 0.000 0.499 334 I N -0.356 120.359 120.570 0.243 0.000 2.530 334 I HA 0.645 4.817 4.170 0.002 0.000 0.297 334 I C -0.681 175.523 176.117 0.146 0.000 1.011 334 I CA -1.146 60.246 61.300 0.153 0.000 1.107 334 I CB 1.832 39.889 38.000 0.094 0.000 1.285 334 I HN 0.459 nan 8.210 nan 0.000 0.436 335 R N 4.189 124.749 120.500 0.100 0.000 2.340 335 R HA 0.596 4.937 4.340 0.002 0.000 0.300 335 R C -0.222 176.113 176.300 0.059 0.000 1.069 335 R CA -0.489 55.653 56.100 0.070 0.000 0.984 335 R CB 1.467 31.795 30.300 0.047 0.000 1.003 335 R HN 0.700 nan 8.270 nan 0.000 0.459 336 V N -0.990 118.957 119.914 0.054 0.000 3.164 336 V HA 0.515 4.636 4.120 0.002 0.000 0.313 336 V C 0.733 176.846 176.094 0.031 0.000 1.188 336 V CA -0.427 61.899 62.300 0.044 0.000 1.058 336 V CB 1.964 33.818 31.823 0.052 0.000 1.110 336 V HN 0.887 nan 8.190 nan 0.000 0.453 337 T N -3.342 111.227 114.554 0.026 0.000 3.000 337 T HA 0.649 5.000 4.350 0.002 0.000 0.248 337 T C 0.645 175.357 174.700 0.019 0.000 1.034 337 T CA 1.243 63.354 62.100 0.018 0.000 1.060 337 T CB -0.040 68.837 68.868 0.014 0.000 0.983 337 T HN 1.849 nan 8.240 nan 0.000 0.482 338 Q N 0.000 119.814 119.800 0.023 0.000 2.315 338 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 338 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 338 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 338 Q HN 0.000 nan 8.270 nan 0.000 0.481