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 1kc8_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 Q N 0.967 120.731 119.800 -0.060 0.000 2.235 2 Q HA 0.821 5.161 4.340 -0.000 0.000 0.256 2 Q C -1.027 174.918 176.000 -0.090 0.000 0.951 2 Q CA -0.650 55.112 55.803 -0.068 0.000 0.890 2 Q CB 1.732 30.439 28.738 -0.051 0.000 1.279 2 Q HN 0.603 nan 8.270 nan 0.000 0.444 3 A N 1.416 124.175 122.820 -0.101 0.000 2.310 3 A HA 0.557 4.877 4.320 -0.000 0.000 0.304 3 A C -0.674 176.867 177.584 -0.072 0.000 1.231 3 A CA -0.805 51.164 52.037 -0.114 0.000 0.799 3 A CB 0.671 19.564 19.000 -0.178 0.000 1.162 3 A HN 0.639 nan 8.150 nan 0.000 0.486 4 T N 4.127 118.660 114.554 -0.034 0.000 2.743 4 T HA 0.296 4.646 4.350 -0.000 0.000 0.290 4 T C 0.440 175.114 174.700 -0.044 0.000 0.908 4 T CA 0.476 62.537 62.100 -0.065 0.000 1.092 4 T CB -0.616 68.216 68.868 -0.061 0.000 0.882 4 T HN 0.454 nan 8.240 nan 0.000 0.531 5 I N 3.751 124.258 120.570 -0.104 0.000 2.529 5 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 5 I C -0.323 175.704 176.117 -0.149 0.000 1.082 5 I CA -0.362 60.916 61.300 -0.037 0.000 1.406 5 I CB 0.367 38.344 38.000 -0.038 0.000 1.405 5 I HN 0.516 nan 8.210 nan 0.000 0.548 6 Y N 3.943 124.232 120.300 -0.019 0.000 2.429 6 Y HA 0.261 4.811 4.550 -0.000 0.000 0.342 6 Y C 0.283 176.189 175.900 0.010 0.000 1.004 6 Y CA -1.116 56.979 58.100 -0.007 0.000 1.075 6 Y CB 1.173 39.625 38.460 -0.014 0.000 1.214 6 Y HN 0.553 nan 8.280 nan 0.000 0.455 7 D N 1.741 122.228 120.400 0.145 0.000 2.388 7 D HA 0.100 4.740 4.640 -0.000 0.000 0.254 7 D C 0.576 176.958 176.300 0.136 0.000 1.111 7 D CA -0.453 53.613 54.000 0.110 0.000 0.993 7 D CB 1.233 42.071 40.800 0.063 0.000 1.118 7 D HN 0.621 nan 8.370 nan 0.000 0.502 8 L N -0.058 121.237 121.223 0.120 0.000 2.721 8 L HA -0.084 4.256 4.340 -0.000 0.000 0.241 8 L C 0.683 177.613 176.870 0.100 0.000 1.168 8 L CA 0.725 55.639 54.840 0.125 0.000 0.866 8 L CB -0.519 41.609 42.059 0.115 0.000 0.996 8 L HN 0.326 nan 8.230 nan 0.000 0.451 9 D N -0.311 120.146 120.400 0.096 0.000 2.449 9 D HA 0.121 4.761 4.640 -0.000 0.000 0.210 9 D C 1.587 177.946 176.300 0.098 0.000 1.094 9 D CA 0.991 55.039 54.000 0.079 0.000 0.846 9 D CB 1.193 42.030 40.800 0.062 0.000 1.003 9 D HN 0.313 nan 8.370 nan 0.000 0.504 10 G N 1.434 110.322 108.800 0.146 0.000 2.144 10 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 10 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 10 G C 0.051 175.147 174.900 0.326 0.000 0.988 10 G CA -0.459 44.766 45.100 0.208 0.000 0.659 10 G HN 0.132 nan 8.290 nan 0.000 0.522 11 N N 1.606 120.425 118.700 0.198 0.000 2.456 11 N HA 0.491 5.231 4.740 -0.000 0.000 0.288 11 N C 0.765 176.227 175.510 -0.081 0.000 1.059 11 N CA 0.478 53.579 53.050 0.085 0.000 0.946 11 N CB 1.331 39.840 38.487 0.038 0.000 1.150 11 N HN 0.533 nan 8.380 nan 0.000 0.479 12 T N -1.481 112.920 114.554 -0.255 0.000 2.946 12 T HA -0.039 4.311 4.350 -0.000 0.000 0.312 12 T C 0.140 174.691 174.700 -0.247 0.000 1.066 12 T CA -0.086 61.732 62.100 -0.470 0.000 1.138 12 T CB 0.685 69.344 68.868 -0.349 0.000 1.014 12 T HN 0.491 nan 8.240 nan 0.000 0.544 13 D N 1.729 121.984 120.400 -0.242 0.000 2.968 13 D HA 0.381 5.021 4.640 -0.000 0.000 0.301 13 D C 0.679 176.915 176.300 -0.107 0.000 1.226 13 D CA 0.411 54.337 54.000 -0.124 0.000 0.746 13 D CB -0.038 40.718 40.800 -0.073 0.000 1.278 13 D HN 1.242 nan 8.370 nan 0.000 0.544 14 G N 1.941 110.675 108.800 -0.111 0.000 2.615 14 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 14 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 14 G C -0.770 174.070 174.900 -0.100 0.000 1.339 14 G CA -0.020 45.030 45.100 -0.085 0.000 0.884 14 G HN 0.582 nan 8.290 nan 0.000 0.559 15 E N -2.590 117.566 120.200 -0.074 0.000 2.388 15 E HA 0.575 4.925 4.350 -0.000 0.000 0.282 15 E C -1.107 175.458 176.600 -0.059 0.000 1.026 15 E CA -1.138 55.218 56.400 -0.073 0.000 0.820 15 E CB 1.545 31.199 29.700 -0.076 0.000 1.226 15 E HN 1.012 nan 8.360 nan 0.000 0.432 16 V N 0.786 120.661 119.914 -0.064 0.000 3.019 16 V HA 0.340 4.460 4.120 -0.000 0.000 0.317 16 V C -0.449 175.599 176.094 -0.076 0.000 1.094 16 V CA -1.015 61.249 62.300 -0.061 0.000 1.000 16 V CB 1.845 33.633 31.823 -0.058 0.000 1.060 16 V HN 0.717 nan 8.190 nan 0.000 0.443 17 D N 2.093 122.454 120.400 -0.065 0.000 2.383 17 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 17 D C -0.206 176.033 176.300 -0.101 0.000 1.166 17 D CA -0.138 53.821 54.000 -0.068 0.000 0.879 17 D CB 1.595 42.370 40.800 -0.042 0.000 1.164 17 D HN 0.306 nan 8.370 nan 0.000 0.462 18 L N 5.921 127.063 121.223 -0.135 0.000 2.433 18 L HA 0.177 4.517 4.340 -0.000 0.000 0.275 18 L C -1.981 174.834 176.870 -0.091 0.000 1.128 18 L CA -1.071 53.635 54.840 -0.224 0.000 0.875 18 L CB 0.132 42.029 42.059 -0.271 0.000 1.171 18 L HN 0.174 nan 8.230 nan 0.000 0.463 19 P HA -0.034 nan 4.420 nan 0.000 0.267 19 P C -0.134 177.260 177.300 0.157 0.000 1.201 19 P CA -0.085 63.070 63.100 0.091 0.000 0.775 19 P CB 0.678 32.462 31.700 0.140 0.000 0.854 20 D N 0.833 121.285 120.400 0.087 0.000 2.133 20 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 20 D C 1.844 178.181 176.300 0.062 0.000 0.997 20 D CA 1.715 55.753 54.000 0.064 0.000 0.840 20 D CB -0.865 39.952 40.800 0.029 0.000 0.947 20 D HN 0.306 nan 8.370 nan 0.000 0.452 21 V N -0.913 119.017 119.914 0.026 0.000 2.439 21 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 21 V C 2.024 178.027 176.094 -0.153 0.000 1.074 21 V CA 1.431 63.677 62.300 -0.090 0.000 1.076 21 V CB -1.401 30.308 31.823 -0.191 0.000 0.664 21 V HN -0.011 nan 8.190 nan 0.000 0.461 22 F N 1.058 120.973 119.950 -0.059 0.000 2.722 22 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 22 F C 2.211 177.987 175.800 -0.041 0.000 1.175 22 F CA 1.246 59.209 58.000 -0.063 0.000 1.462 22 F CB -0.452 38.485 39.000 -0.104 0.000 1.111 22 F HN 0.291 nan 8.300 nan 0.000 0.592 23 E N -1.230 119.021 120.200 0.085 0.000 2.498 23 E HA 0.065 4.415 4.350 -0.000 0.000 0.203 23 E C 0.411 177.020 176.600 0.015 0.000 1.013 23 E CA -0.043 56.388 56.400 0.051 0.000 0.927 23 E CB 0.351 30.077 29.700 0.043 0.000 1.012 23 E HN 0.049 nan 8.360 nan 0.000 0.482 24 T N 4.483 119.029 114.554 -0.013 0.000 2.902 24 T HA 0.038 4.388 4.350 -0.000 0.000 0.301 24 T C -2.253 172.439 174.700 -0.014 0.000 1.012 24 T CA -0.859 61.226 62.100 -0.025 0.000 1.151 24 T CB 0.466 69.301 68.868 -0.055 0.000 0.946 24 T HN 0.052 nan 8.240 nan 0.000 0.542 25 P HA 0.061 nan 4.420 nan 0.000 0.263 25 P C -0.292 177.005 177.300 -0.005 0.000 1.195 25 P CA -0.239 62.860 63.100 -0.002 0.000 0.762 25 P CB 0.314 32.014 31.700 -0.001 0.000 0.799 26 V N 5.464 125.379 119.914 0.002 0.000 2.450 26 V HA -0.010 4.110 4.120 -0.000 0.000 0.281 26 V C 1.296 177.391 176.094 0.002 0.000 1.019 26 V CA 0.621 62.922 62.300 0.002 0.000 1.062 26 V CB -0.531 31.299 31.823 0.011 0.000 0.979 26 V HN 0.500 nan 8.190 nan 0.000 0.477 27 R N 3.760 124.259 120.500 -0.002 0.000 2.664 27 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 27 R C 1.399 177.699 176.300 0.001 0.000 1.383 27 R CA 0.404 56.503 56.100 -0.001 0.000 1.563 27 R CB 0.475 30.772 30.300 -0.005 0.000 1.131 27 R HN 0.826 nan 8.270 nan 0.000 0.599 28 S N 1.011 116.714 115.700 0.004 0.000 2.440 28 S HA -0.213 4.257 4.470 -0.000 0.000 0.238 28 S C 1.307 175.909 174.600 0.004 0.000 1.010 28 S CA 1.430 59.633 58.200 0.006 0.000 0.972 28 S CB -0.217 62.989 63.200 0.009 0.000 0.774 28 S HN 0.707 nan 8.310 nan 0.000 0.501 29 D N 2.008 122.409 120.400 0.003 0.000 2.123 29 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 29 D C 2.098 178.398 176.300 0.001 0.000 0.976 29 D CA 0.845 54.846 54.000 0.002 0.000 0.831 29 D CB -0.559 40.242 40.800 0.002 0.000 0.974 29 D HN 0.481 nan 8.370 nan 0.000 0.469 30 L N 0.259 121.481 121.223 -0.001 0.000 2.109 30 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 30 L C 2.846 179.715 176.870 -0.002 0.000 1.086 30 L CA 0.530 55.369 54.840 -0.002 0.000 0.760 30 L CB -0.290 41.766 42.059 -0.005 0.000 0.910 30 L HN -0.035 nan 8.230 nan 0.000 0.437 31 I N 0.073 120.641 120.570 -0.002 0.000 2.142 31 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 31 I C 2.673 178.791 176.117 0.002 0.000 1.078 31 I CA 1.534 62.833 61.300 -0.001 0.000 1.343 31 I CB -0.926 37.075 38.000 0.001 0.000 1.046 31 I HN 0.266 nan 8.210 nan 0.000 0.405 32 G N 0.780 109.582 108.800 0.003 0.000 2.469 32 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 32 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 32 G C 1.721 176.623 174.900 0.003 0.000 1.136 32 G CA 1.004 46.106 45.100 0.004 0.000 0.759 32 G HN 0.337 nan 8.290 nan 0.000 0.562 33 K N 0.482 120.883 120.400 0.002 0.000 2.097 33 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 33 K C 2.772 179.373 176.600 0.002 0.000 1.050 33 K CA 1.083 57.372 56.287 0.002 0.000 0.938 33 K CB -0.249 32.251 32.500 0.001 0.000 0.718 33 K HN 0.219 nan 8.250 nan 0.000 0.442 34 A N 0.561 123.382 122.820 0.001 0.000 1.898 34 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 34 A C 2.174 179.760 177.584 0.003 0.000 1.181 34 A CA 1.405 53.443 52.037 0.001 0.000 0.620 34 A CB -0.497 18.502 19.000 -0.001 0.000 0.819 34 A HN 0.156 nan 8.150 nan 0.000 0.442 35 V N -0.254 119.662 119.914 0.004 0.000 2.358 35 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 35 V C 2.582 178.680 176.094 0.006 0.000 1.047 35 V CA 2.106 64.409 62.300 0.005 0.000 1.035 35 V CB -0.795 31.032 31.823 0.006 0.000 0.658 35 V HN 0.544 nan 8.190 nan 0.000 0.452 36 R N -0.089 120.414 120.500 0.006 0.000 2.091 36 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 36 R C 2.370 178.675 176.300 0.008 0.000 1.136 36 R CA 1.726 57.830 56.100 0.007 0.000 0.959 36 R CB -0.469 29.834 30.300 0.006 0.000 0.856 36 R HN 0.539 nan 8.270 nan 0.000 0.437 37 A N 0.422 123.246 122.820 0.007 0.000 1.873 37 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 37 A C 2.296 179.885 177.584 0.008 0.000 1.186 37 A CA 1.589 53.630 52.037 0.007 0.000 0.616 37 A CB -0.696 18.307 19.000 0.005 0.000 0.823 37 A HN 0.470 nan 8.150 nan 0.000 0.442 38 A N -0.782 122.043 122.820 0.008 0.000 1.940 38 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 38 A C 2.121 179.711 177.584 0.010 0.000 1.176 38 A CA 1.743 53.785 52.037 0.008 0.000 0.631 38 A CB -0.547 18.457 19.000 0.007 0.000 0.814 38 A HN 0.657 nan 8.150 nan 0.000 0.446 39 Q N -0.988 118.818 119.800 0.010 0.000 2.172 39 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 39 Q C 2.396 178.404 176.000 0.014 0.000 0.964 39 Q CA 1.104 56.913 55.803 0.011 0.000 0.855 39 Q CB -0.282 28.462 28.738 0.010 0.000 0.918 39 Q HN 0.703 nan 8.270 nan 0.000 0.444 40 A N 1.462 124.291 122.820 0.015 0.000 1.872 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 40 A C 1.659 179.256 177.584 0.021 0.000 1.187 40 A CA 1.161 53.210 52.037 0.020 0.000 0.614 40 A CB -0.406 18.605 19.000 0.018 0.000 0.826 40 A HN 0.293 nan 8.150 nan 0.000 0.442 41 N N 0.331 119.041 118.700 0.017 0.000 2.513 41 N HA -0.165 4.575 4.740 -0.000 0.000 0.187 41 N C 1.432 176.953 175.510 0.018 0.000 1.056 41 N CA 1.506 54.566 53.050 0.017 0.000 0.907 41 N CB -0.343 38.151 38.487 0.013 0.000 0.954 41 N HN 0.811 nan 8.380 nan 0.000 0.445 42 R N -0.514 119.997 120.500 0.018 0.000 2.362 42 R HA 0.262 4.602 4.340 -0.000 0.000 0.227 42 R C -0.033 176.281 176.300 0.022 0.000 0.905 42 R CA -0.327 55.784 56.100 0.018 0.000 1.067 42 R CB 0.213 30.522 30.300 0.014 0.000 1.078 42 R HN -0.245 nan 8.270 nan 0.000 0.516 43 K N 2.382 122.799 120.400 0.028 0.000 2.350 43 K HA 0.097 4.417 4.320 -0.000 0.000 0.279 43 K C -0.395 176.237 176.600 0.054 0.000 1.027 43 K CA 0.170 56.480 56.287 0.037 0.000 0.969 43 K CB 0.933 33.462 32.500 0.048 0.000 0.954 43 K HN 0.202 nan 8.250 nan 0.000 0.474 44 Q N 1.671 121.507 119.800 0.060 0.000 2.259 44 Q HA 0.150 4.490 4.340 -0.000 0.000 0.249 44 Q C -0.617 175.478 176.000 0.158 0.000 0.914 44 Q CA -0.754 55.097 55.803 0.079 0.000 0.904 44 Q CB 1.085 29.856 28.738 0.056 0.000 1.213 44 Q HN 0.472 nan 8.270 nan 0.000 0.428 45 D N 1.496 121.976 120.400 0.134 0.000 2.399 45 D HA 0.171 4.811 4.640 -0.000 0.000 0.241 45 D C -0.727 175.710 176.300 0.228 0.000 1.133 45 D CA 0.668 54.750 54.000 0.138 0.000 0.890 45 D CB 0.397 41.225 40.800 0.048 0.000 1.201 45 D HN 0.372 nan 8.370 nan 0.000 0.432 46 Y N -1.541 118.762 120.300 0.004 0.000 2.744 46 Y HA 0.732 5.282 4.550 -0.000 0.000 0.330 46 Y C -0.308 175.594 175.900 0.004 0.000 1.263 46 Y CA -1.184 56.919 58.100 0.005 0.000 1.065 46 Y CB 1.325 39.788 38.460 0.005 0.000 1.306 46 Y HN 0.530 nan 8.280 nan 0.000 0.459 47 G N 0.378 109.203 108.800 0.043 0.000 2.376 47 G HA2 0.449 4.409 3.960 -0.000 0.000 0.302 47 G HA3 0.449 4.409 3.960 -0.000 0.000 0.302 47 G C -1.412 173.508 174.900 0.033 0.000 1.586 47 G CA -0.561 44.501 45.100 -0.064 0.000 0.907 47 G HN 1.197 nan 8.290 nan 0.000 0.655 48 S N 0.425 116.138 115.700 0.021 0.000 2.624 48 S HA 0.501 4.971 4.470 -0.000 0.000 0.263 48 S C 0.195 174.802 174.600 0.013 0.000 1.287 48 S CA -0.382 57.837 58.200 0.031 0.000 0.990 48 S CB 1.491 64.706 63.200 0.025 0.000 0.950 48 S HN 0.768 nan 8.310 nan 0.000 0.561 49 D N 0.808 121.223 120.400 0.026 0.000 2.487 49 D HA -0.021 4.619 4.640 -0.000 0.000 0.243 49 D C 1.153 177.454 176.300 0.001 0.000 1.154 49 D CA 0.090 54.110 54.000 0.033 0.000 0.876 49 D CB 0.584 41.420 40.800 0.059 0.000 1.161 49 D HN 0.567 nan 8.370 nan 0.000 0.478 50 E N 3.297 123.476 120.200 -0.034 0.000 2.171 50 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 50 E C 1.030 177.473 176.600 -0.263 0.000 0.997 50 E CA 1.244 57.543 56.400 -0.168 0.000 0.810 50 E CB -0.151 29.399 29.700 -0.249 0.000 0.738 50 E HN 0.690 nan 8.360 nan 0.000 0.467 51 Y N 0.139 120.435 120.300 -0.006 0.000 2.485 51 Y HA 0.321 4.871 4.550 -0.000 0.000 0.260 51 Y C 0.832 176.728 175.900 -0.007 0.000 1.173 51 Y CA -0.324 57.772 58.100 -0.007 0.000 1.252 51 Y CB 0.514 38.971 38.460 -0.006 0.000 1.123 51 Y HN -0.139 nan 8.280 nan 0.000 0.524 52 A N 0.546 123.429 122.820 0.104 0.000 2.545 52 A HA 0.371 4.691 4.320 -0.000 0.000 0.253 52 A C 1.586 179.199 177.584 0.049 0.000 1.074 52 A CA 1.076 53.153 52.037 0.067 0.000 0.760 52 A CB -0.893 18.131 19.000 0.040 0.000 1.005 52 A HN 0.897 nan 8.150 nan 0.000 0.506 53 G N 1.335 110.165 108.800 0.049 0.000 2.195 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 53 G C 0.598 175.524 174.900 0.043 0.000 0.984 53 G CA 0.519 45.639 45.100 0.034 0.000 0.633 53 G HN 0.861 nan 8.290 nan 0.000 0.525 54 L N -0.312 120.959 121.223 0.080 0.000 2.616 54 L HA 0.324 4.664 4.340 -0.000 0.000 0.229 54 L C 1.660 178.584 176.870 0.090 0.000 1.110 54 L CA -0.212 54.688 54.840 0.101 0.000 0.884 54 L CB 0.244 42.410 42.059 0.178 0.000 1.115 54 L HN 0.053 nan 8.230 nan 0.000 0.481 55 R N 0.791 121.329 120.500 0.064 0.000 3.688 55 R HA 0.172 4.512 4.340 -0.000 0.000 0.194 55 R C -0.182 176.119 176.300 0.001 0.000 1.677 55 R CA 0.160 56.267 56.100 0.012 0.000 1.351 55 R CB -0.095 30.203 30.300 -0.003 0.000 1.338 55 R HN -0.046 nan 8.270 nan 0.000 0.731 56 T N -0.260 114.294 114.554 0.000 0.000 2.893 56 T HA 0.258 4.608 4.350 -0.000 0.000 0.337 56 T C -2.530 172.162 174.700 -0.013 0.000 1.587 56 T CA -1.135 60.961 62.100 -0.007 0.000 1.066 56 T CB 1.640 70.507 68.868 -0.002 0.000 1.414 56 T HN 0.201 nan 8.240 nan 0.000 0.488 57 P HA 0.433 nan 4.420 nan 0.000 0.266 57 P C 0.250 177.519 177.300 -0.051 0.000 1.561 57 P CA -0.194 62.886 63.100 -0.034 0.000 1.089 57 P CB -0.206 31.473 31.700 -0.036 0.000 1.534 58 A N 0.857 123.650 122.820 -0.045 0.000 2.587 58 A HA 0.033 4.353 4.320 -0.000 0.000 0.235 58 A C 0.336 177.863 177.584 -0.094 0.000 1.044 58 A CA 0.708 52.707 52.037 -0.064 0.000 0.754 58 A CB -0.039 18.940 19.000 -0.035 0.000 0.968 58 A HN 0.290 nan 8.150 nan 0.000 0.509 59 E N 0.487 120.588 120.200 -0.165 0.000 2.369 59 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 59 E C -0.958 175.481 176.600 -0.269 0.000 0.909 59 E CA -0.707 55.573 56.400 -0.199 0.000 0.775 59 E CB 2.092 31.650 29.700 -0.236 0.000 1.270 59 E HN 0.587 nan 8.360 nan 0.000 0.445 60 S N 0.785 116.370 115.700 -0.191 0.000 2.480 60 S HA 0.246 4.716 4.470 -0.000 0.000 0.286 60 S C 0.224 174.723 174.600 -0.169 0.000 1.180 60 S CA -0.487 57.642 58.200 -0.118 0.000 1.075 60 S CB 0.184 63.376 63.200 -0.015 0.000 0.996 60 S HN 0.464 nan 8.310 nan 0.000 0.487 61 F N 3.953 123.877 119.950 -0.044 0.000 2.604 61 F HA 0.234 4.761 4.527 -0.000 0.000 0.298 61 F C 1.931 177.654 175.800 -0.128 0.000 1.131 61 F CA 0.825 58.788 58.000 -0.061 0.000 1.457 61 F CB -0.662 38.318 39.000 -0.032 0.000 1.095 61 F HN 0.977 nan 8.300 nan 0.000 0.574 62 G N -0.106 108.642 108.800 -0.087 0.000 2.593 62 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.237 62 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.237 62 G C -0.090 174.607 174.900 -0.338 0.000 1.312 62 G CA -0.494 44.346 45.100 -0.433 0.000 0.896 62 G HN 0.224 nan 8.290 nan 0.000 0.574 63 S N 0.064 115.618 115.700 -0.244 0.000 2.614 63 S HA 0.588 5.058 4.470 -0.000 0.000 0.265 63 S C 1.414 176.035 174.600 0.035 0.000 1.303 63 S CA 1.309 59.539 58.200 0.050 0.000 1.000 63 S CB 1.182 64.443 63.200 0.103 0.000 0.935 63 S HN 2.587 nan 8.310 nan 0.000 0.551 64 G N 1.180 110.009 108.800 0.050 0.000 2.428 64 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.199 64 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.199 64 G C 0.437 175.335 174.900 -0.003 0.000 1.005 64 G CA -0.049 45.063 45.100 0.020 0.000 0.671 64 G HN 0.706 nan 8.290 nan 0.000 0.485 65 R N 0.664 121.157 120.500 -0.011 0.000 2.577 65 R HA 0.525 4.865 4.340 -0.000 0.000 0.344 65 R C 1.332 177.616 176.300 -0.027 0.000 1.037 65 R CA 0.535 56.605 56.100 -0.050 0.000 1.102 65 R CB 0.349 30.567 30.300 -0.137 0.000 1.313 65 R HN 1.462 nan 8.270 nan 0.000 0.561 66 G N 1.380 110.186 108.800 0.009 0.000 2.249 66 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.273 66 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.273 66 G C -0.345 174.566 174.900 0.018 0.000 1.036 66 G CA 0.598 45.706 45.100 0.013 0.000 0.824 66 G HN 0.521 nan 8.290 nan 0.000 0.504 67 Q N -0.774 119.053 119.800 0.045 0.000 2.365 67 Q HA 0.738 5.078 4.340 -0.000 0.000 0.269 67 Q C 0.413 176.486 176.000 0.121 0.000 1.061 67 Q CA -0.104 55.735 55.803 0.060 0.000 0.816 67 Q CB 1.665 30.428 28.738 0.041 0.000 1.325 67 Q HN 0.924 nan 8.270 nan 0.000 0.446 68 A N 1.941 124.812 122.820 0.085 0.000 2.425 68 A HA 0.094 4.414 4.320 -0.000 0.000 0.242 68 A C -0.790 176.916 177.584 0.203 0.000 1.077 68 A CA 0.067 52.146 52.037 0.071 0.000 0.781 68 A CB -0.021 18.993 19.000 0.023 0.000 1.020 68 A HN 0.895 nan 8.150 nan 0.000 0.494 69 H N 0.814 119.913 119.070 0.048 0.000 3.198 69 H HA 0.317 4.873 4.556 -0.000 0.000 0.255 69 H C -0.705 174.651 175.328 0.046 0.000 1.729 69 H CA -0.504 55.578 56.048 0.056 0.000 1.495 69 H CB -0.313 29.473 29.762 0.040 0.000 1.807 69 H HN 0.274 nan 8.280 nan 0.000 0.554 70 V N 3.950 123.967 119.914 0.171 0.000 2.555 70 V HA 0.211 4.331 4.120 -0.000 0.000 0.302 70 V C -2.074 174.070 176.094 0.083 0.000 1.038 70 V CA -2.382 59.980 62.300 0.104 0.000 0.887 70 V CB 2.064 33.938 31.823 0.085 0.000 0.991 70 V HN 0.461 nan 8.190 nan 0.000 0.434 71 P HA 0.306 nan 4.420 nan 0.000 0.268 71 P C -0.805 176.501 177.300 0.009 0.000 1.204 71 P CA -0.015 63.081 63.100 -0.008 0.000 0.768 71 P CB 0.496 32.187 31.700 -0.015 0.000 0.842 72 K N 1.814 122.199 120.400 -0.025 0.000 2.512 72 K HA 0.735 5.055 4.320 -0.000 0.000 0.263 72 K C -1.569 175.022 176.600 -0.016 0.000 0.966 72 K CA -0.870 55.437 56.287 0.033 0.000 0.851 72 K CB 1.964 34.570 32.500 0.178 0.000 1.395 72 K HN 0.199 nan 8.250 nan 0.000 0.440 73 L N 1.710 122.948 121.223 0.026 0.000 2.493 73 L HA 0.342 4.682 4.340 -0.000 0.000 0.265 73 L C -1.348 175.549 176.870 0.045 0.000 0.954 73 L CA 0.049 54.895 54.840 0.010 0.000 0.844 73 L CB 1.861 43.914 42.059 -0.009 0.000 1.302 73 L HN 0.684 nan 8.230 nan 0.000 0.405 74 D N 4.123 124.557 120.400 0.057 0.000 2.751 74 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 74 D C 1.075 177.419 176.300 0.075 0.000 1.149 74 D CA 1.760 55.797 54.000 0.060 0.000 0.682 74 D CB -1.068 39.754 40.800 0.036 0.000 1.068 74 D HN 1.271 nan 8.370 nan 0.000 0.429 75 G N -0.120 108.753 108.800 0.122 0.000 2.203 75 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.263 75 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.263 75 G C 0.295 175.249 174.900 0.089 0.000 1.012 75 G CA 0.768 45.943 45.100 0.124 0.000 0.749 75 G HN 0.640 nan 8.290 nan 0.000 0.512 76 R N -0.089 120.458 120.500 0.079 0.000 2.534 76 R HA 0.698 5.038 4.340 -0.000 0.000 0.301 76 R C 0.618 176.952 176.300 0.057 0.000 0.961 76 R CA 0.038 56.171 56.100 0.056 0.000 0.871 76 R CB 1.032 31.356 30.300 0.039 0.000 1.170 76 R HN 0.632 nan 8.270 nan 0.000 0.446 77 A N 3.589 126.441 122.820 0.053 0.000 2.425 77 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 77 A C -0.261 177.341 177.584 0.031 0.000 1.077 77 A CA 0.184 52.250 52.037 0.048 0.000 0.781 77 A CB 0.443 19.470 19.000 0.045 0.000 1.020 77 A HN 0.848 nan 8.150 nan 0.000 0.494 78 R N -1.000 119.514 120.500 0.023 0.000 2.741 78 R HA 0.497 4.837 4.340 -0.000 0.000 0.276 78 R C 0.609 176.914 176.300 0.009 0.000 1.028 78 R CA -0.180 55.928 56.100 0.015 0.000 0.865 78 R CB 1.093 31.400 30.300 0.011 0.000 1.268 78 R HN 1.017 nan 8.270 nan 0.000 0.475 79 R N -0.455 120.050 120.500 0.008 0.000 1.195 79 R HA -0.212 4.128 4.340 -0.000 0.000 0.014 79 R C -0.132 176.167 176.300 -0.002 0.000 0.961 79 R CA 1.850 57.953 56.100 0.006 0.000 1.984 79 R CB -1.841 28.461 30.300 0.004 0.000 0.125 79 R HN 0.466 nan 8.270 nan 0.000 0.732 80 V N 0.439 120.352 119.914 -0.001 0.000 2.843 80 V HA 0.024 4.144 4.120 -0.000 0.000 0.305 80 V C -1.499 174.589 176.094 -0.011 0.000 1.120 80 V CA 0.160 62.455 62.300 -0.007 0.000 1.254 80 V CB 0.571 32.395 31.823 0.002 0.000 0.901 80 V HN 0.382 nan 8.190 nan 0.000 0.503 81 P HA -0.207 nan 4.420 nan 0.000 0.216 81 P C 1.600 178.892 177.300 -0.013 0.000 1.154 81 P CA 1.971 65.054 63.100 -0.029 0.000 0.865 81 P CB -0.071 31.599 31.700 -0.050 0.000 0.789 82 Q N -0.886 118.910 119.800 -0.006 0.000 2.444 82 Q HA 0.123 4.463 4.340 -0.000 0.000 0.206 82 Q C 0.255 176.258 176.000 0.006 0.000 0.948 82 Q CA 0.292 56.095 55.803 0.001 0.000 0.946 82 Q CB -0.258 28.482 28.738 0.003 0.000 1.027 82 Q HN 0.041 nan 8.270 nan 0.000 0.513 83 A N 0.802 123.626 122.820 0.006 0.000 2.312 83 A HA 0.537 4.856 4.320 -0.000 0.000 0.326 83 A C -0.280 177.310 177.584 0.010 0.000 1.172 83 A CA -0.666 51.378 52.037 0.011 0.000 0.821 83 A CB 1.411 20.420 19.000 0.015 0.000 1.166 83 A HN 0.123 nan 8.150 nan 0.000 0.493 84 V N 3.855 123.776 119.914 0.012 0.000 2.529 84 V HA 0.180 4.300 4.120 -0.000 0.000 0.292 84 V C 0.445 176.547 176.094 0.012 0.000 1.028 84 V CA 0.402 62.709 62.300 0.011 0.000 1.074 84 V CB 0.404 32.235 31.823 0.012 0.000 0.958 84 V HN 1.018 nan 8.190 nan 0.000 0.481 85 K N 1.376 121.782 120.400 0.011 0.000 3.493 85 K HA -0.127 4.193 4.320 -0.000 0.000 0.295 85 K C 0.531 177.138 176.600 0.012 0.000 1.356 85 K CA 1.078 57.372 56.287 0.012 0.000 0.942 85 K CB -1.915 30.594 32.500 0.014 0.000 1.365 85 K HN 0.991 nan 8.250 nan 0.000 0.472 86 G N 1.149 109.954 108.800 0.008 0.000 2.580 86 G HA2 0.441 4.401 3.960 -0.000 0.000 0.278 86 G HA3 0.441 4.401 3.960 -0.000 0.000 0.278 86 G C 0.112 175.012 174.900 -0.001 0.000 1.212 86 G CA -0.372 44.730 45.100 0.004 0.000 0.939 86 G HN 0.307 nan 8.290 nan 0.000 0.513 87 R N -1.070 119.424 120.500 -0.009 0.000 2.641 87 R HA 0.424 4.764 4.340 -0.000 0.000 0.269 87 R C 0.107 176.387 176.300 -0.034 0.000 1.074 87 R CA -0.286 55.802 56.100 -0.020 0.000 1.133 87 R CB 0.591 30.872 30.300 -0.031 0.000 1.029 87 R HN 0.278 nan 8.270 nan 0.000 0.488 88 S N 1.185 116.864 115.700 -0.034 0.000 2.474 88 S HA 0.253 4.723 4.470 -0.000 0.000 0.276 88 S C 1.305 175.854 174.600 -0.085 0.000 1.227 88 S CA -0.020 58.158 58.200 -0.037 0.000 1.050 88 S CB 0.874 64.066 63.200 -0.013 0.000 0.939 88 S HN 0.724 nan 8.310 nan 0.000 0.490 89 A N 4.987 127.732 122.820 -0.125 0.000 1.873 89 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 89 A C 0.813 178.098 177.584 -0.497 0.000 1.193 89 A CA 1.369 53.225 52.037 -0.302 0.000 0.629 89 A CB -0.415 18.407 19.000 -0.297 0.000 0.826 89 A HN 0.918 nan 8.150 nan 0.000 0.447 90 H N -0.793 118.269 119.070 -0.015 0.000 2.607 90 H HA 0.345 4.901 4.556 -0.000 0.000 0.248 90 H C -2.616 172.701 175.328 -0.020 0.000 1.355 90 H CA -1.655 54.380 56.048 -0.021 0.000 1.524 90 H CB 0.452 30.203 29.762 -0.017 0.000 1.563 90 H HN 0.466 nan 8.280 nan 0.000 0.509 91 P HA 0.364 nan 4.420 nan 0.000 0.284 91 P C -2.732 174.563 177.300 -0.008 0.000 1.292 91 P CA -1.830 61.284 63.100 0.023 0.000 0.800 91 P CB 0.743 32.443 31.700 -0.001 0.000 1.188 92 P HA 0.270 nan 4.420 nan 0.000 0.271 92 P C -0.649 176.524 177.300 -0.211 0.000 1.218 92 P CA 0.216 63.212 63.100 -0.174 0.000 0.780 92 P CB 0.365 31.957 31.700 -0.181 0.000 0.901 93 K N 0.982 121.221 120.400 -0.270 0.000 2.397 93 K HA 0.289 4.609 4.320 -0.000 0.000 0.253 93 K C 0.896 177.370 176.600 -0.210 0.000 0.932 93 K CA -0.549 55.623 56.287 -0.191 0.000 0.795 93 K CB 1.442 33.873 32.500 -0.115 0.000 1.159 93 K HN 0.187 nan 8.250 nan 0.000 0.424 94 T N 1.744 116.212 114.554 -0.144 0.000 2.759 94 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 94 T C 0.963 175.618 174.700 -0.076 0.000 1.042 94 T CA 1.741 63.782 62.100 -0.099 0.000 1.140 94 T CB -0.016 68.823 68.868 -0.048 0.000 0.864 94 T HN 0.540 nan 8.240 nan 0.000 0.455 95 E N 1.060 121.218 120.200 -0.070 0.000 2.268 95 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 95 E C 0.996 177.565 176.600 -0.051 0.000 0.995 95 E CA 0.449 56.819 56.400 -0.051 0.000 0.836 95 E CB -0.088 29.585 29.700 -0.045 0.000 0.763 95 E HN 0.424 nan 8.360 nan 0.000 0.491 96 K N 1.830 122.186 120.400 -0.074 0.000 2.489 96 K HA -0.078 4.242 4.320 -0.000 0.000 0.278 96 K C -0.419 176.156 176.600 -0.043 0.000 1.000 96 K CA 0.009 56.257 56.287 -0.065 0.000 1.012 96 K CB 0.407 32.849 32.500 -0.097 0.000 0.903 96 K HN -0.146 nan 8.250 nan 0.000 0.485 97 D N 3.859 124.243 120.400 -0.027 0.000 2.365 97 D HA 0.098 4.738 4.640 -0.000 0.000 0.237 97 D C -0.154 176.143 176.300 -0.005 0.000 1.190 97 D CA -0.097 53.895 54.000 -0.013 0.000 0.867 97 D CB 0.611 41.405 40.800 -0.010 0.000 1.050 97 D HN 0.490 nan 8.370 nan 0.000 0.491 98 R N 1.579 122.083 120.500 0.006 0.000 2.466 98 R HA 0.135 4.475 4.340 -0.000 0.000 0.279 98 R C 0.670 176.984 176.300 0.023 0.000 0.976 98 R CA -0.356 55.757 56.100 0.021 0.000 1.081 98 R CB 0.335 30.663 30.300 0.047 0.000 1.215 98 R HN 0.329 nan 8.270 nan 0.000 0.546 99 S N 0.126 115.835 115.700 0.014 0.000 2.646 99 S HA 0.529 4.999 4.470 -0.000 0.000 0.276 99 S C -0.091 174.515 174.600 0.009 0.000 1.222 99 S CA -0.766 57.442 58.200 0.013 0.000 1.014 99 S CB 1.272 64.478 63.200 0.010 0.000 0.991 99 S HN 0.092 nan 8.310 nan 0.000 0.533 100 L N 1.672 122.901 121.223 0.009 0.000 2.362 100 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 100 L C -0.767 176.106 176.870 0.005 0.000 0.998 100 L CA -0.859 53.985 54.840 0.006 0.000 0.820 100 L CB 1.842 43.905 42.059 0.007 0.000 1.270 100 L HN 0.634 nan 8.230 nan 0.000 0.415 101 D N 2.162 122.563 120.400 0.003 0.000 2.312 101 D HA 0.690 5.330 4.640 -0.000 0.000 0.248 101 D C -1.048 175.253 176.300 0.002 0.000 1.086 101 D CA 0.045 54.046 54.000 0.002 0.000 0.948 101 D CB 1.776 42.577 40.800 0.001 0.000 1.162 101 D HN 0.118 nan 8.370 nan 0.000 0.446 102 L N 1.947 123.171 121.223 0.001 0.000 2.588 102 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 102 L C -1.577 175.293 176.870 -0.000 0.000 0.935 102 L CA -0.658 54.182 54.840 0.001 0.000 0.891 102 L CB 1.600 43.660 42.059 0.001 0.000 1.318 102 L HN 0.206 nan 8.230 nan 0.000 0.409 103 N N 3.245 121.945 118.700 -0.001 0.000 2.412 103 N HA 0.036 4.776 4.740 -0.000 0.000 0.258 103 N C 0.613 176.122 175.510 -0.002 0.000 1.236 103 N CA 0.045 53.094 53.050 -0.001 0.000 0.882 103 N CB 0.633 39.119 38.487 -0.002 0.000 1.066 103 N HN 0.583 nan 8.380 nan 0.000 0.465 104 D N 2.239 122.638 120.400 -0.001 0.000 2.133 104 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 104 D C 1.242 177.540 176.300 -0.003 0.000 0.997 104 D CA 1.457 55.456 54.000 -0.002 0.000 0.840 104 D CB 0.226 41.025 40.800 -0.001 0.000 0.947 104 D HN 0.523 nan 8.370 nan 0.000 0.452 105 K N 0.566 120.963 120.400 -0.004 0.000 2.032 105 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 105 K C 2.169 178.765 176.600 -0.006 0.000 1.048 105 K CA 0.988 57.272 56.287 -0.005 0.000 0.927 105 K CB -0.108 32.390 32.500 -0.004 0.000 0.712 105 K HN 0.130 nan 8.250 nan 0.000 0.441 106 E N 0.485 120.682 120.200 -0.005 0.000 2.110 106 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 106 E C 2.163 178.759 176.600 -0.007 0.000 0.988 106 E CA 0.948 57.344 56.400 -0.006 0.000 0.804 106 E CB 0.146 29.844 29.700 -0.004 0.000 0.745 106 E HN 0.149 nan 8.360 nan 0.000 0.458 107 R N 0.225 120.722 120.500 -0.006 0.000 2.062 107 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 107 R C 2.245 178.539 176.300 -0.009 0.000 1.128 107 R CA 1.519 57.616 56.100 -0.006 0.000 0.960 107 R CB 0.025 30.323 30.300 -0.003 0.000 0.855 107 R HN 0.212 nan 8.270 nan 0.000 0.432 108 Q N 0.322 120.116 119.800 -0.010 0.000 2.170 108 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 108 Q C 2.067 178.055 176.000 -0.021 0.000 0.976 108 Q CA 1.118 56.913 55.803 -0.014 0.000 0.858 108 Q CB -0.131 28.600 28.738 -0.011 0.000 0.907 108 Q HN 0.219 nan 8.270 nan 0.000 0.433 109 L N 0.824 122.036 121.223 -0.018 0.000 2.046 109 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 109 L C 2.131 178.986 176.870 -0.025 0.000 1.077 109 L CA 2.115 56.942 54.840 -0.022 0.000 0.747 109 L CB -0.920 41.129 42.059 -0.016 0.000 0.896 109 L HN 0.123 nan 8.230 nan 0.000 0.432 110 A N -1.401 121.407 122.820 -0.020 0.000 1.969 110 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 110 A C 2.256 179.824 177.584 -0.026 0.000 1.169 110 A CA 1.676 53.702 52.037 -0.019 0.000 0.635 110 A CB -0.892 18.101 19.000 -0.012 0.000 0.810 110 A HN 0.314 nan 8.150 nan 0.000 0.445 111 V N -0.132 119.765 119.914 -0.029 0.000 2.307 111 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 111 V C 2.623 178.679 176.094 -0.065 0.000 1.045 111 V CA 2.207 64.486 62.300 -0.035 0.000 1.024 111 V CB -0.767 31.039 31.823 -0.027 0.000 0.651 111 V HN 0.538 nan 8.190 nan 0.000 0.449 112 R N -0.157 120.300 120.500 -0.071 0.000 2.073 112 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 112 R C 2.678 178.905 176.300 -0.121 0.000 1.134 112 R CA 1.704 57.738 56.100 -0.110 0.000 0.952 112 R CB -0.663 29.587 30.300 -0.083 0.000 0.850 112 R HN 0.426 nan 8.270 nan 0.000 0.433 113 S N 0.146 115.802 115.700 -0.074 0.000 2.382 113 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 113 S C 1.986 176.554 174.600 -0.054 0.000 1.027 113 S CA 1.190 59.356 58.200 -0.057 0.000 0.991 113 S CB -0.129 63.053 63.200 -0.031 0.000 0.823 113 S HN 0.462 nan 8.310 nan 0.000 0.469 114 A N 1.137 123.928 122.820 -0.049 0.000 1.930 114 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 114 A C 2.037 179.593 177.584 -0.045 0.000 1.175 114 A CA 1.157 53.176 52.037 -0.030 0.000 0.627 114 A CB -0.720 18.269 19.000 -0.019 0.000 0.815 114 A HN 0.493 nan 8.150 nan 0.000 0.443 115 L N -0.118 121.034 121.223 -0.117 0.000 1.989 115 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 115 L C 2.920 179.632 176.870 -0.263 0.000 1.071 115 L CA 2.147 56.845 54.840 -0.236 0.000 0.749 115 L CB -1.253 40.523 42.059 -0.472 0.000 0.890 115 L HN 0.404 nan 8.230 nan 0.000 0.431 116 A N -0.952 121.724 122.820 -0.241 0.000 1.908 116 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 116 A C 2.390 180.002 177.584 0.046 0.000 1.181 116 A CA 1.867 53.861 52.037 -0.073 0.000 0.627 116 A CB -1.006 17.959 19.000 -0.058 0.000 0.818 116 A HN 0.484 nan 8.150 nan 0.000 0.445 117 A N -1.259 121.573 122.820 0.020 0.000 2.131 117 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 117 A C 2.140 179.766 177.584 0.070 0.000 1.158 117 A CA 2.094 54.157 52.037 0.043 0.000 0.665 117 A CB -1.057 17.961 19.000 0.030 0.000 0.795 117 A HN 0.428 nan 8.150 nan 0.000 0.460 118 T N -0.276 114.343 114.554 0.108 0.000 2.951 118 T HA 0.136 4.486 4.350 -0.000 0.000 0.268 118 T C 1.624 176.409 174.700 0.142 0.000 1.073 118 T CA 1.101 63.288 62.100 0.144 0.000 1.134 118 T CB -0.155 68.886 68.868 0.288 0.000 0.884 118 T HN 0.537 nan 8.240 nan 0.000 0.479 119 A N 1.059 123.994 122.820 0.192 0.000 2.411 119 A HA 0.191 4.511 4.320 -0.000 0.000 0.251 119 A C 0.499 178.117 177.584 0.057 0.000 1.317 119 A CA -0.187 51.913 52.037 0.105 0.000 0.904 119 A CB 0.032 19.121 19.000 0.148 0.000 0.993 119 A HN 0.236 nan 8.150 nan 0.000 0.504 120 D N 0.225 120.660 120.400 0.058 0.000 2.438 120 D HA 0.514 5.154 4.640 -0.000 0.000 0.257 120 D C 1.168 177.511 176.300 0.072 0.000 1.148 120 D CA 0.344 54.379 54.000 0.057 0.000 0.902 120 D CB 1.134 41.969 40.800 0.059 0.000 1.062 120 D HN 0.087 nan 8.370 nan 0.000 0.518 121 A N 3.904 126.776 122.820 0.087 0.000 1.940 121 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 121 A C 1.692 179.401 177.584 0.208 0.000 1.190 121 A CA 1.651 53.794 52.037 0.177 0.000 0.647 121 A CB -0.132 18.980 19.000 0.187 0.000 0.821 121 A HN 0.571 nan 8.150 nan 0.000 0.457 122 D N -0.225 120.249 120.400 0.124 0.000 2.084 122 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 122 D C 2.060 178.425 176.300 0.108 0.000 0.985 122 D CA 1.171 55.231 54.000 0.100 0.000 0.826 122 D CB -0.408 40.430 40.800 0.062 0.000 0.978 122 D HN 0.462 nan 8.370 nan 0.000 0.456 123 L N 0.868 122.148 121.223 0.094 0.000 1.990 123 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 123 L C 2.675 179.621 176.870 0.126 0.000 1.072 123 L CA 0.929 55.822 54.840 0.089 0.000 0.755 123 L CB -0.476 41.625 42.059 0.071 0.000 0.889 123 L HN -0.057 nan 8.230 nan 0.000 0.432 124 V N -0.068 119.932 119.914 0.143 0.000 2.453 124 V HA -0.338 3.782 4.120 -0.000 0.000 0.252 124 V C 2.634 178.935 176.094 0.346 0.000 1.068 124 V CA 1.873 64.284 62.300 0.185 0.000 1.070 124 V CB -1.005 30.830 31.823 0.020 0.000 0.664 124 V HN 0.532 nan 8.190 nan 0.000 0.461 125 A N -0.397 122.626 122.820 0.339 0.000 1.929 125 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 125 A C 2.014 179.685 177.584 0.144 0.000 1.176 125 A CA 1.574 53.769 52.037 0.263 0.000 0.628 125 A CB -0.439 18.625 19.000 0.107 0.000 0.816 125 A HN 0.527 nan 8.150 nan 0.000 0.444 126 D N -0.477 119.991 120.400 0.114 0.000 2.117 126 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 126 D C 2.008 178.344 176.300 0.061 0.000 0.982 126 D CA 1.101 55.142 54.000 0.067 0.000 0.828 126 D CB -0.370 40.463 40.800 0.055 0.000 0.967 126 D HN 0.465 nan 8.370 nan 0.000 0.464 127 R N -0.082 120.473 120.500 0.093 0.000 2.170 127 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 127 R C 1.277 177.566 176.300 -0.018 0.000 1.145 127 R CA 1.700 57.837 56.100 0.062 0.000 0.984 127 R CB 0.049 30.432 30.300 0.138 0.000 0.869 127 R HN 0.337 nan 8.270 nan 0.000 0.455 128 G N -1.698 107.111 108.800 0.015 0.000 2.421 128 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.188 128 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.188 128 G C -0.497 174.386 174.900 -0.028 0.000 1.001 128 G CA -0.021 45.049 45.100 -0.049 0.000 0.693 128 G HN 0.494 nan 8.290 nan 0.000 0.479 129 H N 1.780 120.918 119.070 0.113 0.000 2.972 129 H HA 0.425 4.981 4.556 -0.000 0.000 0.343 129 H C 0.026 175.504 175.328 0.249 0.000 1.054 129 H CA 0.629 56.776 56.048 0.166 0.000 1.412 129 H CB 0.653 30.514 29.762 0.165 0.000 1.385 129 H HN 0.076 nan 8.280 nan 0.000 0.600 130 E N 3.637 124.032 120.200 0.325 0.000 2.174 130 E HA 0.294 4.644 4.350 -0.000 0.000 0.282 130 E C -0.774 176.017 176.600 0.319 0.000 0.992 130 E CA -0.396 56.116 56.400 0.187 0.000 0.803 130 E CB 0.873 30.623 29.700 0.083 0.000 1.090 130 E HN 0.519 nan 8.360 nan 0.000 0.396 131 F N -0.793 119.167 119.950 0.018 0.000 2.769 131 F HA 0.389 4.916 4.527 -0.000 0.000 0.313 131 F C -1.027 174.773 175.800 -0.001 0.000 1.146 131 F CA -0.996 57.004 58.000 0.000 0.000 0.934 131 F CB 1.338 40.325 39.000 -0.022 0.000 1.283 131 F HN 0.005 nan 8.300 nan 0.000 0.443 132 D N 2.361 122.798 120.400 0.062 0.000 2.607 132 D HA 0.235 4.875 4.640 -0.000 0.000 0.318 132 D C -0.817 175.538 176.300 0.091 0.000 1.212 132 D CA -0.053 53.934 54.000 -0.022 0.000 0.861 132 D CB 1.193 41.987 40.800 -0.009 0.000 1.064 132 D HN 0.605 nan 8.370 nan 0.000 0.500 133 R N 0.443 121.082 120.500 0.231 0.000 2.808 133 R HA 0.261 4.601 4.340 -0.000 0.000 0.272 133 R C -0.377 176.057 176.300 0.223 0.000 0.995 133 R CA -0.486 55.744 56.100 0.217 0.000 0.917 133 R CB 2.057 32.486 30.300 0.215 0.000 1.217 133 R HN -0.161 nan 8.270 nan 0.000 0.471 134 D N 0.659 121.140 120.400 0.135 0.000 2.463 134 D HA 0.032 4.672 4.640 -0.000 0.000 0.237 134 D C -0.398 175.960 176.300 0.097 0.000 1.013 134 D CA 0.672 54.740 54.000 0.113 0.000 0.910 134 D CB 0.609 41.450 40.800 0.069 0.000 1.080 134 D HN 0.474 nan 8.370 nan 0.000 0.498 135 E N 0.622 120.863 120.200 0.069 0.000 2.349 135 E HA 0.481 4.831 4.350 -0.000 0.000 0.262 135 E C -0.628 175.962 176.600 -0.016 0.000 1.088 135 E CA -0.324 56.094 56.400 0.029 0.000 0.899 135 E CB 2.520 32.246 29.700 0.044 0.000 1.044 135 E HN -0.255 nan 8.360 nan 0.000 0.420 136 V N 2.486 122.368 119.914 -0.054 0.000 3.036 136 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 136 V C -2.475 173.556 176.094 -0.105 0.000 1.497 136 V CA -1.431 60.803 62.300 -0.111 0.000 0.982 136 V CB 2.395 34.126 31.823 -0.153 0.000 1.171 136 V HN 0.629 nan 8.190 nan 0.000 0.444 137 P HA 0.237 nan 4.420 nan 0.000 0.273 137 P C -0.620 176.623 177.300 -0.095 0.000 1.250 137 P CA -0.018 63.042 63.100 -0.066 0.000 0.793 137 P CB 0.873 32.658 31.700 0.142 0.000 1.011 138 V N 1.558 121.408 119.914 -0.107 0.000 2.408 138 V HA 0.091 4.211 4.120 -0.000 0.000 0.267 138 V C 0.679 176.743 176.094 -0.051 0.000 1.047 138 V CA -0.294 61.922 62.300 -0.139 0.000 0.937 138 V CB 0.828 32.501 31.823 -0.250 0.000 0.999 138 V HN 0.222 nan 8.190 nan 0.000 0.472 139 V N 6.230 126.146 119.914 0.005 0.000 2.539 139 V HA 0.606 4.726 4.120 -0.000 0.000 0.292 139 V C 0.050 176.196 176.094 0.087 0.000 1.045 139 V CA -0.301 62.025 62.300 0.044 0.000 0.945 139 V CB 1.831 33.659 31.823 0.007 0.000 0.993 139 V HN 0.623 nan 8.190 nan 0.000 0.464 140 V N 2.291 122.237 119.914 0.052 0.000 3.114 140 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 140 V C 0.032 176.178 176.094 0.087 0.000 1.168 140 V CA -0.804 61.535 62.300 0.064 0.000 1.015 140 V CB 2.612 34.402 31.823 -0.056 0.000 1.050 140 V HN 0.982 nan 8.190 nan 0.000 0.433 141 S N 0.391 116.155 115.700 0.107 0.000 2.568 141 S HA 0.061 4.531 4.470 -0.000 0.000 0.282 141 S C 0.545 175.232 174.600 0.144 0.000 1.338 141 S CA -0.230 58.033 58.200 0.105 0.000 1.045 141 S CB 0.464 63.720 63.200 0.093 0.000 0.873 141 S HN 0.728 nan 8.310 nan 0.000 0.516 142 D N 1.044 121.517 120.400 0.121 0.000 2.354 142 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 142 D C 0.860 177.243 176.300 0.140 0.000 0.970 142 D CA 0.824 54.906 54.000 0.135 0.000 0.905 142 D CB -0.348 40.508 40.800 0.093 0.000 0.903 142 D HN 0.601 nan 8.370 nan 0.000 0.508 143 D N -0.306 120.171 120.400 0.129 0.000 2.309 143 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 143 D C 1.636 178.014 176.300 0.129 0.000 0.968 143 D CA 0.135 54.196 54.000 0.103 0.000 0.882 143 D CB -0.328 40.525 40.800 0.088 0.000 0.918 143 D HN 0.244 nan 8.370 nan 0.000 0.503 144 F N 2.046 122.021 119.950 0.042 0.000 2.161 144 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 144 F C 1.908 177.721 175.800 0.022 0.000 1.089 144 F CA 1.284 59.309 58.000 0.041 0.000 1.282 144 F CB -0.037 39.005 39.000 0.070 0.000 1.010 144 F HN -0.107 nan 8.300 nan 0.000 0.485 145 E N -0.239 119.962 120.200 0.002 0.000 2.401 145 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 145 E C 1.081 177.590 176.600 -0.152 0.000 1.023 145 E CA 1.022 57.356 56.400 -0.110 0.000 0.859 145 E CB -0.232 29.480 29.700 0.019 0.000 0.780 145 E HN 0.577 nan 8.360 nan 0.000 0.523 146 D N -0.047 120.280 120.400 -0.123 0.000 2.367 146 D HA 0.059 4.699 4.640 -0.000 0.000 0.207 146 D C 0.832 177.051 176.300 -0.135 0.000 1.034 146 D CA 0.053 53.993 54.000 -0.099 0.000 0.861 146 D CB 0.470 41.243 40.800 -0.044 0.000 0.943 146 D HN 0.122 nan 8.370 nan 0.000 0.515 147 L N 0.730 121.824 121.223 -0.215 0.000 2.499 147 L HA -0.038 4.302 4.340 -0.000 0.000 0.281 147 L C 1.453 178.205 176.870 -0.197 0.000 1.234 147 L CA -0.024 54.691 54.840 -0.209 0.000 0.839 147 L CB 1.039 42.909 42.059 -0.314 0.000 1.104 147 L HN -0.170 nan 8.230 nan 0.000 0.500 148 V N -0.776 119.054 119.914 -0.140 0.000 3.305 148 V HA 0.104 4.224 4.120 -0.000 0.000 0.247 148 V C 0.310 176.342 176.094 -0.103 0.000 1.426 148 V CA 0.224 62.454 62.300 -0.117 0.000 1.162 148 V CB 0.555 32.329 31.823 -0.080 0.000 0.961 148 V HN 0.578 nan 8.190 nan 0.000 0.449 149 K N 0.998 121.346 120.400 -0.087 0.000 2.172 149 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 149 K C 1.002 177.558 176.600 -0.074 0.000 1.013 149 K CA -0.100 56.147 56.287 -0.068 0.000 0.913 149 K CB 1.538 34.011 32.500 -0.045 0.000 1.055 149 K HN 0.075 nan 8.250 nan 0.000 0.461 150 T N 1.936 116.451 114.554 -0.065 0.000 2.708 150 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 150 T C 1.662 176.345 174.700 -0.028 0.000 1.037 150 T CA 1.260 63.324 62.100 -0.059 0.000 1.146 150 T CB 0.074 68.916 68.868 -0.043 0.000 0.865 150 T HN 0.447 nan 8.240 nan 0.000 0.435 151 Q N 0.922 120.710 119.800 -0.020 0.000 2.173 151 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 151 Q C 2.256 178.252 176.000 -0.008 0.000 0.989 151 Q CA 1.522 57.318 55.803 -0.011 0.000 0.872 151 Q CB -0.320 28.409 28.738 -0.015 0.000 0.909 151 Q HN 0.672 nan 8.270 nan 0.000 0.420 152 E N -0.186 120.008 120.200 -0.011 0.000 2.072 152 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 152 E C 2.088 178.710 176.600 0.038 0.000 0.985 152 E CA 1.079 57.481 56.400 0.004 0.000 0.801 152 E CB 0.112 29.807 29.700 -0.009 0.000 0.750 152 E HN 0.118 nan 8.360 nan 0.000 0.452 153 V N 0.826 120.763 119.914 0.039 0.000 2.594 153 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 153 V C 2.211 178.383 176.094 0.130 0.000 1.069 153 V CA 0.990 63.363 62.300 0.122 0.000 1.082 153 V CB -0.289 31.570 31.823 0.061 0.000 0.680 153 V HN 0.123 nan 8.190 nan 0.000 0.469 154 V N -0.257 119.701 119.914 0.073 0.000 2.270 154 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 154 V C 2.571 178.653 176.094 -0.019 0.000 1.043 154 V CA 2.284 64.612 62.300 0.046 0.000 1.014 154 V CB -0.689 31.118 31.823 -0.027 0.000 0.645 154 V HN 0.551 nan 8.190 nan 0.000 0.447 155 S N 0.257 115.945 115.700 -0.021 0.000 2.359 155 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 155 S C 1.937 176.547 174.600 0.017 0.000 1.039 155 S CA 2.103 60.290 58.200 -0.022 0.000 1.042 155 S CB -0.600 62.596 63.200 -0.005 0.000 0.915 155 S HN 0.434 nan 8.310 nan 0.000 0.439 156 L N 1.810 123.069 121.223 0.060 0.000 2.043 156 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 156 L C 1.949 178.858 176.870 0.066 0.000 1.075 156 L CA 1.692 56.581 54.840 0.081 0.000 0.752 156 L CB -0.770 41.374 42.059 0.141 0.000 0.891 156 L HN 0.323 nan 8.230 nan 0.000 0.432 157 L N -0.965 120.319 121.223 0.102 0.000 2.093 157 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 157 L C 2.481 179.407 176.870 0.093 0.000 1.085 157 L CA 1.268 56.177 54.840 0.117 0.000 0.755 157 L CB -0.570 41.630 42.059 0.236 0.000 0.904 157 L HN 0.349 nan 8.230 nan 0.000 0.435 158 E N 0.336 120.564 120.200 0.047 0.000 2.106 158 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 158 E C 2.292 178.907 176.600 0.025 0.000 0.984 158 E CA 1.076 57.489 56.400 0.021 0.000 0.806 158 E CB -0.145 29.505 29.700 -0.084 0.000 0.750 158 E HN 0.493 nan 8.360 nan 0.000 0.458 159 A N 1.020 123.851 122.820 0.018 0.000 1.969 159 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 159 A C 1.993 179.581 177.584 0.006 0.000 1.169 159 A CA 0.835 52.885 52.037 0.022 0.000 0.635 159 A CB -0.295 18.726 19.000 0.035 0.000 0.810 159 A HN 0.135 nan 8.150 nan 0.000 0.445 160 L N -0.331 120.875 121.223 -0.027 0.000 2.612 160 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 160 L C -0.340 176.495 176.870 -0.058 0.000 1.140 160 L CA -0.022 54.748 54.840 -0.115 0.000 0.896 160 L CB -0.300 41.639 42.059 -0.201 0.000 1.065 160 L HN 0.308 nan 8.230 nan 0.000 0.447 161 D N -0.410 119.998 120.400 0.012 0.000 2.772 161 D HA -0.162 4.478 4.640 -0.000 0.000 0.233 161 D C 0.737 177.092 176.300 0.092 0.000 1.143 161 D CA 0.599 54.632 54.000 0.054 0.000 0.700 161 D CB -1.238 39.591 40.800 0.048 0.000 1.076 161 D HN 0.170 nan 8.370 nan 0.000 0.430 162 V N -0.753 119.215 119.914 0.089 0.000 3.398 162 V HA -0.018 4.102 4.120 -0.000 0.000 0.298 162 V C 1.647 177.814 176.094 0.121 0.000 1.496 162 V CA 0.171 62.528 62.300 0.094 0.000 1.044 162 V CB 0.473 32.285 31.823 -0.018 0.000 0.880 162 V HN 0.284 nan 8.190 nan 0.000 0.443 163 H N 1.841 120.945 119.070 0.056 0.000 2.489 163 H HA -0.038 4.518 4.556 -0.000 0.000 0.293 163 H C 2.110 177.480 175.328 0.071 0.000 1.066 163 H CA 1.525 57.612 56.048 0.066 0.000 1.305 163 H CB 0.194 29.989 29.762 0.056 0.000 1.386 163 H HN 0.394 nan 8.280 nan 0.000 0.551 164 A N 0.184 123.044 122.820 0.067 0.000 1.986 164 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 164 A C 2.170 179.744 177.584 -0.016 0.000 1.171 164 A CA 2.014 54.065 52.037 0.022 0.000 0.640 164 A CB -0.623 18.415 19.000 0.064 0.000 0.811 164 A HN 0.596 nan 8.150 nan 0.000 0.451 165 D N -0.313 120.101 120.400 0.023 0.000 2.144 165 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 165 D C 1.678 177.966 176.300 -0.020 0.000 0.984 165 D CA 1.119 55.152 54.000 0.055 0.000 0.834 165 D CB -0.191 40.680 40.800 0.119 0.000 0.955 165 D HN 0.509 nan 8.370 nan 0.000 0.465 166 I N 0.284 120.776 120.570 -0.130 0.000 2.439 166 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 166 I C 1.510 177.520 176.117 -0.180 0.000 1.139 166 I CA 0.706 61.908 61.300 -0.162 0.000 1.438 166 I CB -0.142 37.698 38.000 -0.267 0.000 1.085 166 I HN -0.027 nan 8.210 nan 0.000 0.427 167 D N 0.659 120.921 120.400 -0.230 0.000 2.178 167 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 167 D C 2.180 178.452 176.300 -0.047 0.000 0.980 167 D CA 0.923 54.856 54.000 -0.112 0.000 0.842 167 D CB -0.174 40.588 40.800 -0.062 0.000 0.948 167 D HN 0.252 nan 8.370 nan 0.000 0.472 168 R N 0.637 121.116 120.500 -0.036 0.000 2.062 168 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 168 R C 1.837 178.129 176.300 -0.013 0.000 1.136 168 R CA 1.410 57.502 56.100 -0.014 0.000 0.948 168 R CB -0.142 30.157 30.300 -0.002 0.000 0.845 168 R HN 0.049 nan 8.270 nan 0.000 0.430 169 A N 0.373 123.186 122.820 -0.012 0.000 2.239 169 A HA -0.071 4.249 4.320 -0.000 0.000 0.209 169 A C 0.740 178.321 177.584 -0.004 0.000 1.171 169 A CA 0.754 52.789 52.037 -0.003 0.000 0.768 169 A CB -0.138 18.869 19.000 0.012 0.000 0.790 169 A HN 0.349 nan 8.150 nan 0.000 0.478 170 D N 0.985 121.378 120.400 -0.011 0.000 2.870 170 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 170 D C -0.494 175.806 176.300 -0.001 0.000 1.234 170 D CA 0.192 54.188 54.000 -0.007 0.000 0.844 170 D CB -0.448 40.348 40.800 -0.007 0.000 1.051 170 D HN 0.524 nan 8.370 nan 0.000 0.469 171 E N -0.148 120.054 120.200 0.003 0.000 2.334 171 E HA 0.166 4.516 4.350 -0.000 0.000 0.280 171 E C -0.606 176.010 176.600 0.026 0.000 0.899 171 E CA -0.637 55.771 56.400 0.013 0.000 0.813 171 E CB 1.334 31.042 29.700 0.013 0.000 1.318 171 E HN 0.154 nan 8.360 nan 0.000 0.399 172 T N 0.196 114.773 114.554 0.039 0.000 2.909 172 T HA 0.367 4.717 4.350 -0.000 0.000 0.289 172 T C -0.020 174.758 174.700 0.130 0.000 1.005 172 T CA -0.816 61.336 62.100 0.087 0.000 1.084 172 T CB 1.637 70.558 68.868 0.088 0.000 0.975 172 T HN 0.287 nan 8.240 nan 0.000 0.509 173 K N 2.777 123.259 120.400 0.138 0.000 2.235 173 K HA 0.448 4.768 4.320 -0.000 0.000 0.266 173 K C -0.799 175.850 176.600 0.082 0.000 0.980 173 K CA -0.861 55.480 56.287 0.090 0.000 0.849 173 K CB 0.814 33.342 32.500 0.047 0.000 1.098 173 K HN 0.697 nan 8.250 nan 0.000 0.445 174 I N 5.651 126.225 120.570 0.007 0.000 2.282 174 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 174 I C 0.132 176.182 176.117 -0.111 0.000 1.090 174 I CA -0.487 60.723 61.300 -0.151 0.000 1.231 174 I CB 0.731 38.622 38.000 -0.180 0.000 1.434 174 I HN 0.547 nan 8.210 nan 0.000 0.487 175 K N 4.162 124.497 120.400 -0.108 0.000 2.542 175 K HA 0.144 4.464 4.320 -0.000 0.000 0.276 175 K C 0.268 176.826 176.600 -0.069 0.000 0.963 175 K CA -0.091 56.154 56.287 -0.071 0.000 0.975 175 K CB 0.429 32.891 32.500 -0.063 0.000 0.901 175 K HN 0.658 nan 8.250 nan 0.000 0.506 176 A N 1.623 124.415 122.820 -0.046 0.000 2.309 176 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 176 A C 0.324 177.884 177.584 -0.039 0.000 1.165 176 A CA 0.345 52.358 52.037 -0.041 0.000 0.821 176 A CB 0.662 19.645 19.000 -0.029 0.000 1.102 176 A HN 0.819 nan 8.150 nan 0.000 0.500 177 G N 0.711 109.487 108.800 -0.040 0.000 2.479 177 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 177 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 177 G C 0.021 174.896 174.900 -0.042 0.000 1.295 177 G CA -0.150 44.928 45.100 -0.036 0.000 0.922 177 G HN 0.715 nan 8.290 nan 0.000 0.582 178 Q N -0.098 119.680 119.800 -0.036 0.000 2.515 178 Q HA 0.074 4.414 4.340 -0.000 0.000 0.212 178 Q C 2.550 178.525 176.000 -0.041 0.000 0.970 178 Q CA 0.931 56.712 55.803 -0.037 0.000 0.941 178 Q CB -0.055 28.664 28.738 -0.030 0.000 0.998 178 Q HN 0.968 nan 8.270 nan 0.000 0.518 179 G N 0.714 109.488 108.800 -0.043 0.000 2.507 179 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.221 179 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.221 179 G C 1.388 176.261 174.900 -0.046 0.000 1.119 179 G CA 1.137 46.211 45.100 -0.043 0.000 0.751 179 G HN 0.388 nan 8.290 nan 0.000 0.574 180 S N 0.945 116.610 115.700 -0.059 0.000 2.372 180 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 180 S C 2.613 177.184 174.600 -0.048 0.000 1.044 180 S CA 1.885 60.041 58.200 -0.072 0.000 1.050 180 S CB -0.482 62.666 63.200 -0.087 0.000 0.901 180 S HN 0.667 nan 8.310 nan 0.000 0.447 181 A N 0.611 123.408 122.820 -0.039 0.000 2.168 181 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 181 A C 1.947 179.517 177.584 -0.022 0.000 1.152 181 A CA 0.668 52.688 52.037 -0.027 0.000 0.716 181 A CB -0.266 18.720 19.000 -0.025 0.000 0.794 181 A HN 0.648 nan 8.150 nan 0.000 0.465 182 R N -1.606 118.879 120.500 -0.026 0.000 2.546 182 R HA 0.313 4.653 4.340 -0.000 0.000 0.320 182 R C 0.974 177.267 176.300 -0.012 0.000 1.021 182 R CA 0.449 56.536 56.100 -0.022 0.000 1.088 182 R CB 0.306 30.587 30.300 -0.032 0.000 1.278 182 R HN 0.548 nan 8.270 nan 0.000 0.557 183 G N 1.887 110.683 108.800 -0.007 0.000 2.157 183 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.239 183 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.239 183 G C 0.350 175.261 174.900 0.018 0.000 0.982 183 G CA -0.371 44.736 45.100 0.011 0.000 0.650 183 G HN 0.318 nan 8.290 nan 0.000 0.527 184 R N 0.214 120.712 120.500 -0.003 0.000 3.335 184 R HA 0.352 4.692 4.340 -0.000 0.000 0.337 184 R C 1.587 177.867 176.300 -0.033 0.000 1.283 184 R CA 0.043 56.144 56.100 0.001 0.000 1.246 184 R CB 0.447 30.741 30.300 -0.010 0.000 1.464 184 R HN 0.322 nan 8.270 nan 0.000 0.607 185 K N 0.394 120.758 120.400 -0.061 0.000 2.057 185 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 185 K C -0.148 176.246 176.600 -0.343 0.000 1.050 185 K CA 1.327 57.466 56.287 -0.246 0.000 0.935 185 K CB 0.209 32.481 32.500 -0.380 0.000 0.715 185 K HN 0.127 nan 8.250 nan 0.000 0.439 186 Y N -0.247 120.050 120.300 -0.005 0.000 2.545 186 Y HA 0.353 4.903 4.550 -0.000 0.000 0.324 186 Y C -0.089 175.808 175.900 -0.005 0.000 1.220 186 Y CA -0.881 57.216 58.100 -0.004 0.000 1.290 186 Y CB 1.309 39.767 38.460 -0.002 0.000 1.355 186 Y HN 0.034 nan 8.280 nan 0.000 0.516 187 R N 0.559 121.174 120.500 0.192 0.000 2.664 187 R HA 0.612 4.952 4.340 -0.000 0.000 0.260 187 R C -2.039 174.310 176.300 0.082 0.000 1.062 187 R CA -1.003 55.155 56.100 0.097 0.000 0.902 187 R CB 1.417 31.748 30.300 0.052 0.000 1.258 187 R HN 0.831 nan 8.270 nan 0.000 0.465 188 R N 1.454 121.983 120.500 0.049 0.000 2.739 188 R HA 0.671 5.011 4.340 -0.000 0.000 0.271 188 R C -2.718 173.591 176.300 0.015 0.000 1.010 188 R CA -2.079 54.041 56.100 0.032 0.000 0.897 188 R CB 1.538 31.854 30.300 0.026 0.000 1.236 188 R HN 0.501 nan 8.270 nan 0.000 0.466 189 P HA 0.112 nan 4.420 nan 0.000 0.269 189 P C -0.960 176.337 177.300 -0.005 0.000 1.215 189 P CA -0.187 62.904 63.100 -0.016 0.000 0.780 189 P CB 0.754 32.437 31.700 -0.029 0.000 0.898 190 A N 1.812 124.623 122.820 -0.014 0.000 2.328 190 A HA 0.512 4.832 4.320 -0.000 0.000 0.284 190 A C 0.887 178.508 177.584 0.062 0.000 1.160 190 A CA 0.086 52.139 52.037 0.026 0.000 0.818 190 A CB 0.033 19.053 19.000 0.033 0.000 1.087 190 A HN 0.595 nan 8.150 nan 0.000 0.504 191 S N 3.053 118.818 115.700 0.108 0.000 4.213 191 S HA 0.585 5.055 4.470 -0.000 0.000 0.205 191 S C 0.311 174.990 174.600 0.131 0.000 1.008 191 S CA -0.407 57.891 58.200 0.164 0.000 1.742 191 S CB -0.598 62.661 63.200 0.098 0.000 0.754 191 S HN 0.561 nan 8.310 nan 0.000 0.715 192 I N 2.142 122.713 120.570 0.002 0.000 2.575 192 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 192 I C -0.555 175.424 176.117 -0.231 0.000 1.085 192 I CA -0.514 60.642 61.300 -0.241 0.000 1.403 192 I CB 0.960 38.685 38.000 -0.459 0.000 1.409 192 I HN 0.432 nan 8.210 nan 0.000 0.557 193 L N 7.210 128.219 121.223 -0.356 0.000 2.287 193 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 193 L C -1.292 175.335 176.870 -0.406 0.000 1.022 193 L CA 0.222 54.929 54.840 -0.223 0.000 0.814 193 L CB 0.587 42.529 42.059 -0.194 0.000 1.217 193 L HN 0.228 nan 8.230 nan 0.000 0.420 194 F N 5.120 125.008 119.950 -0.104 0.000 2.385 194 F HA 0.507 5.034 4.527 -0.000 0.000 0.360 194 F C -0.027 175.705 175.800 -0.114 0.000 1.122 194 F CA -0.680 57.262 58.000 -0.098 0.000 1.090 194 F CB 1.559 40.601 39.000 0.070 0.000 1.150 194 F HN 0.137 nan 8.300 nan 0.000 0.472 195 V N 3.455 123.294 119.914 -0.125 0.000 2.347 195 V HA 0.444 4.564 4.120 -0.000 0.000 0.280 195 V C 0.260 176.375 176.094 0.035 0.000 1.021 195 V CA -0.613 61.608 62.300 -0.131 0.000 0.847 195 V CB 0.952 32.507 31.823 -0.447 0.000 0.990 195 V HN 0.920 nan 8.190 nan 0.000 0.444 196 T N 1.225 115.848 114.554 0.115 0.000 2.855 196 T HA 0.450 4.800 4.350 -0.000 0.000 0.275 196 T C 0.924 175.698 174.700 0.123 0.000 1.022 196 T CA 0.235 62.433 62.100 0.165 0.000 0.977 196 T CB 1.720 70.698 68.868 0.184 0.000 1.559 196 T HN 0.451 nan 8.240 nan 0.000 0.600 197 S N -1.288 114.480 115.700 0.112 0.000 2.931 197 S HA 0.131 4.601 4.470 -0.000 0.000 0.251 197 S C 1.112 175.751 174.600 0.064 0.000 1.078 197 S CA 0.153 58.407 58.200 0.090 0.000 0.835 197 S CB -0.285 62.971 63.200 0.092 0.000 0.798 197 S HN 0.632 nan 8.310 nan 0.000 0.495 198 D N 1.325 121.758 120.400 0.055 0.000 2.149 198 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 198 D C 0.143 176.459 176.300 0.027 0.000 0.967 198 D CA 0.928 54.949 54.000 0.036 0.000 0.848 198 D CB 0.257 41.073 40.800 0.027 0.000 0.998 198 D HN 0.584 nan 8.370 nan 0.000 0.474 199 E N -0.378 119.837 120.200 0.025 0.000 2.392 199 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 199 E C -2.790 173.820 176.600 0.016 0.000 0.964 199 E CA -1.874 54.534 56.400 0.014 0.000 0.777 199 E CB 2.402 32.100 29.700 -0.004 0.000 1.249 199 E HN -0.212 nan 8.360 nan 0.000 0.449 200 P HA -0.057 nan 4.420 nan 0.000 0.266 200 P C -0.402 176.889 177.300 -0.014 0.000 1.195 200 P CA 0.005 63.117 63.100 0.020 0.000 0.768 200 P CB 0.533 32.241 31.700 0.014 0.000 0.838 201 S N 2.128 117.821 115.700 -0.012 0.000 2.519 201 S HA 0.007 4.477 4.470 -0.000 0.000 0.310 201 S C 1.171 175.682 174.600 -0.150 0.000 1.201 201 S CA 0.024 58.148 58.200 -0.127 0.000 1.179 201 S CB -0.889 62.218 63.200 -0.155 0.000 1.104 201 S HN 0.382 nan 8.310 nan 0.000 0.527 202 T N 5.016 119.485 114.554 -0.142 0.000 2.867 202 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 202 T C 2.095 176.704 174.700 -0.150 0.000 1.057 202 T CA 1.278 63.307 62.100 -0.118 0.000 1.136 202 T CB -0.309 68.501 68.868 -0.097 0.000 0.874 202 T HN 0.759 nan 8.240 nan 0.000 0.466 203 A N 0.948 123.640 122.820 -0.213 0.000 2.015 203 A HA 0.345 4.665 4.320 -0.000 0.000 0.219 203 A C 2.418 179.861 177.584 -0.235 0.000 1.163 203 A CA 1.501 53.407 52.037 -0.220 0.000 0.646 203 A CB -0.574 18.260 19.000 -0.277 0.000 0.806 203 A HN 0.511 nan 8.150 nan 0.000 0.448 204 A N 0.120 122.747 122.820 -0.322 0.000 2.085 204 A HA 0.127 4.447 4.320 -0.000 0.000 0.208 204 A C 2.059 179.474 177.584 -0.281 0.000 1.191 204 A CA 0.762 52.534 52.037 -0.440 0.000 0.799 204 A CB -0.345 18.029 19.000 -1.043 0.000 0.877 204 A HN 0.616 nan 8.150 nan 0.000 0.473 205 R N 0.499 120.893 120.500 -0.178 0.000 2.134 205 R HA -0.243 4.097 4.340 -0.000 0.000 0.248 205 R C 1.419 177.695 176.300 -0.040 0.000 1.143 205 R CA 2.255 58.313 56.100 -0.071 0.000 0.957 205 R CB -0.814 29.456 30.300 -0.050 0.000 0.867 205 R HN 0.368 nan 8.270 nan 0.000 0.441 206 N N 0.296 118.966 118.700 -0.051 0.000 2.571 206 N HA 0.044 4.784 4.740 -0.000 0.000 0.189 206 N C -0.137 175.367 175.510 -0.010 0.000 1.154 206 N CA 0.147 53.181 53.050 -0.028 0.000 0.907 206 N CB -0.021 38.447 38.487 -0.032 0.000 0.977 206 N HN 0.214 nan 8.380 nan 0.000 0.449 207 L N 1.011 122.231 121.223 -0.006 0.000 2.490 207 L HA 0.108 4.448 4.340 -0.000 0.000 0.274 207 L C 0.577 177.478 176.870 0.052 0.000 1.201 207 L CA -0.738 54.124 54.840 0.037 0.000 0.869 207 L CB 0.319 42.422 42.059 0.074 0.000 1.123 207 L HN 0.109 nan 8.230 nan 0.000 0.484 208 A N 3.302 126.145 122.820 0.040 0.000 2.563 208 A HA 0.295 4.615 4.320 -0.000 0.000 0.256 208 A C 1.362 178.971 177.584 0.041 0.000 1.056 208 A CA 0.673 52.726 52.037 0.026 0.000 0.775 208 A CB -0.696 18.309 19.000 0.009 0.000 0.973 208 A HN 1.193 nan 8.150 nan 0.000 0.516 209 G N 1.134 109.957 108.800 0.039 0.000 2.189 209 G HA2 0.092 4.052 3.960 -0.000 0.000 0.267 209 G HA3 0.092 4.052 3.960 -0.000 0.000 0.267 209 G C 0.603 175.552 174.900 0.082 0.000 0.975 209 G CA 0.707 45.837 45.100 0.050 0.000 0.644 209 G HN 2.222 nan 8.290 nan 0.000 0.537 210 A N -0.459 122.427 122.820 0.110 0.000 2.322 210 A HA 0.637 4.957 4.320 -0.000 0.000 0.269 210 A C -0.034 177.637 177.584 0.145 0.000 1.094 210 A CA 0.056 52.204 52.037 0.185 0.000 0.807 210 A CB 0.657 19.839 19.000 0.303 0.000 1.047 210 A HN 0.237 nan 8.150 nan 0.000 0.487 211 D N 0.083 120.588 120.400 0.175 0.000 2.879 211 D HA 0.464 5.104 4.640 -0.000 0.000 0.236 211 D C -0.973 175.430 176.300 0.172 0.000 1.171 211 D CA -0.021 54.050 54.000 0.118 0.000 0.868 211 D CB 2.118 42.956 40.800 0.065 0.000 1.598 211 D HN 0.506 nan 8.370 nan 0.000 0.497 212 V N -0.901 119.086 119.914 0.122 0.000 2.513 212 V HA 1.004 5.124 4.120 -0.000 0.000 0.299 212 V C -0.387 175.750 176.094 0.071 0.000 1.035 212 V CA -0.477 61.903 62.300 0.134 0.000 0.889 212 V CB 1.212 33.084 31.823 0.081 0.000 0.988 212 V HN 0.685 nan 8.190 nan 0.000 0.440 213 A N 2.949 125.805 122.820 0.060 0.000 2.552 213 A HA 0.932 5.252 4.320 -0.000 0.000 0.288 213 A C -0.318 177.284 177.584 0.030 0.000 1.193 213 A CA -0.674 51.378 52.037 0.025 0.000 0.713 213 A CB 1.914 20.909 19.000 -0.008 0.000 1.305 213 A HN 0.926 nan 8.150 nan 0.000 0.424 214 T N 0.138 114.707 114.554 0.026 0.000 2.841 214 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 214 T C 1.290 176.017 174.700 0.046 0.000 1.000 214 T CA 0.362 62.486 62.100 0.041 0.000 0.977 214 T CB 1.503 70.395 68.868 0.040 0.000 0.979 214 T HN 1.383 nan 8.240 nan 0.000 0.446 215 A N 2.526 125.389 122.820 0.072 0.000 1.958 215 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 215 A C 2.423 180.053 177.584 0.075 0.000 1.178 215 A CA 2.701 54.799 52.037 0.101 0.000 0.642 215 A CB -1.016 18.067 19.000 0.138 0.000 0.816 215 A HN 0.935 nan 8.150 nan 0.000 0.453 216 S N 0.225 115.960 115.700 0.057 0.000 2.423 216 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 216 S C 1.318 175.938 174.600 0.033 0.000 1.014 216 S CA 1.322 59.548 58.200 0.043 0.000 0.965 216 S CB -0.324 62.898 63.200 0.036 0.000 0.785 216 S HN 0.853 nan 8.310 nan 0.000 0.495 217 E N 0.389 120.607 120.200 0.030 0.000 2.714 217 E HA 0.375 4.725 4.350 -0.000 0.000 0.219 217 E C 0.035 176.646 176.600 0.017 0.000 0.979 217 E CA -0.434 55.978 56.400 0.021 0.000 1.092 217 E CB 0.305 30.016 29.700 0.018 0.000 1.049 217 E HN 0.262 nan 8.360 nan 0.000 0.487 218 V N 2.816 122.742 119.914 0.020 0.000 2.694 218 V HA 0.056 4.176 4.120 -0.000 0.000 0.306 218 V C -0.488 175.610 176.094 0.006 0.000 1.054 218 V CA 0.311 62.616 62.300 0.008 0.000 1.161 218 V CB 0.138 31.961 31.823 -0.000 0.000 0.916 218 V HN 0.579 nan 8.190 nan 0.000 0.490 219 N N 3.058 121.758 118.700 0.001 0.000 2.653 219 N HA 0.437 5.177 4.740 -0.000 0.000 0.294 219 N C 0.549 176.057 175.510 -0.003 0.000 1.305 219 N CA -0.100 52.950 53.050 0.000 0.000 0.827 219 N CB 0.927 39.416 38.487 0.003 0.000 1.415 219 N HN 0.404 nan 8.380 nan 0.000 0.546 220 T N -0.564 113.988 114.554 -0.003 0.000 2.759 220 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 220 T C 1.100 175.801 174.700 0.001 0.000 1.042 220 T CA 1.478 63.576 62.100 -0.003 0.000 1.140 220 T CB -0.322 68.544 68.868 -0.003 0.000 0.864 220 T HN 0.507 nan 8.240 nan 0.000 0.455 221 E N 1.052 121.254 120.200 0.003 0.000 2.047 221 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 221 E C 2.063 178.667 176.600 0.007 0.000 0.987 221 E CA 1.527 57.931 56.400 0.006 0.000 0.799 221 E CB -0.139 29.566 29.700 0.008 0.000 0.752 221 E HN 0.712 nan 8.360 nan 0.000 0.449 222 D N 0.279 120.680 120.400 0.001 0.000 2.224 222 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 222 D C 1.744 178.034 176.300 -0.016 0.000 0.965 222 D CA 0.398 54.395 54.000 -0.005 0.000 0.852 222 D CB -0.184 40.609 40.800 -0.012 0.000 0.947 222 D HN 0.060 nan 8.370 nan 0.000 0.494 223 L N 0.218 121.433 121.223 -0.014 0.000 2.131 223 L HA 0.284 4.624 4.340 -0.000 0.000 0.206 223 L C 1.045 177.919 176.870 0.007 0.000 1.087 223 L CA 0.806 55.640 54.840 -0.011 0.000 0.767 223 L CB -0.632 41.425 42.059 -0.003 0.000 0.917 223 L HN 0.167 nan 8.230 nan 0.000 0.441 224 A N 0.313 123.141 122.820 0.013 0.000 3.216 224 A HA 0.506 4.826 4.320 -0.000 0.000 0.321 224 A C -2.475 175.123 177.584 0.023 0.000 1.042 224 A CA -1.095 50.957 52.037 0.024 0.000 0.838 224 A CB -0.234 18.776 19.000 0.018 0.000 1.136 224 A HN -0.035 nan 8.150 nan 0.000 0.483 225 P HA 0.117 nan 4.420 nan 0.000 0.262 225 P C 1.043 178.353 177.300 0.016 0.000 1.182 225 P CA 2.013 65.127 63.100 0.023 0.000 0.761 225 P CB 0.685 32.402 31.700 0.029 0.000 0.795 226 G N 2.975 111.781 108.800 0.011 0.000 2.168 226 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.257 226 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.257 226 G C 0.868 175.772 174.900 0.008 0.000 0.997 226 G CA 0.457 45.562 45.100 0.008 0.000 0.708 226 G HN 1.039 nan 8.290 nan 0.000 0.520 227 G N -1.734 107.072 108.800 0.010 0.000 2.184 227 G HA2 0.164 4.124 3.960 -0.000 0.000 0.264 227 G HA3 0.164 4.124 3.960 -0.000 0.000 0.264 227 G C 0.662 175.569 174.900 0.013 0.000 0.975 227 G CA 1.251 46.357 45.100 0.010 0.000 0.642 227 G HN 2.336 nan 8.290 nan 0.000 0.536 228 A N 0.962 123.792 122.820 0.016 0.000 2.279 228 A HA 0.744 5.064 4.320 -0.000 0.000 0.306 228 A C -1.653 175.952 177.584 0.035 0.000 1.300 228 A CA -1.221 50.829 52.037 0.022 0.000 0.925 228 A CB 0.810 19.820 19.000 0.017 0.000 1.152 228 A HN 0.172 nan 8.150 nan 0.000 0.544 229 P HA 0.361 nan 4.420 nan 0.000 0.272 229 P C 0.708 178.043 177.300 0.059 0.000 1.230 229 P CA 1.202 64.325 63.100 0.038 0.000 0.788 229 P CB 0.656 32.373 31.700 0.029 0.000 0.949 230 G N 0.418 109.253 108.800 0.057 0.000 2.520 230 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 230 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 230 G C -0.203 174.746 174.900 0.083 0.000 1.140 230 G CA -0.598 44.542 45.100 0.067 0.000 1.012 230 G HN 0.691 nan 8.290 nan 0.000 0.511 231 R N 0.259 120.774 120.500 0.025 0.000 2.297 231 R HA 0.546 4.886 4.340 -0.000 0.000 0.308 231 R C 0.643 176.703 176.300 -0.399 0.000 1.029 231 R CA -1.045 55.017 56.100 -0.063 0.000 0.929 231 R CB 0.465 30.764 30.300 -0.002 0.000 1.046 231 R HN 0.429 nan 8.270 nan 0.000 0.461 232 L N 4.628 125.255 121.223 -0.993 0.000 2.654 232 L HA 0.093 4.433 4.340 -0.000 0.000 0.271 232 L C -0.937 175.602 176.870 -0.551 0.000 1.169 232 L CA 1.313 55.673 54.840 -0.801 0.000 0.947 232 L CB 0.370 41.853 42.059 -0.960 0.000 1.232 232 L HN 0.668 nan 8.230 nan 0.000 0.486 233 T N 3.892 118.210 114.554 -0.393 0.000 2.942 233 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 233 T C -0.888 173.598 174.700 -0.356 0.000 1.044 233 T CA -0.461 61.411 62.100 -0.380 0.000 1.023 233 T CB 2.065 70.781 68.868 -0.252 0.000 1.123 233 T HN 0.481 nan 8.240 nan 0.000 0.512 234 V N 2.504 122.136 119.914 -0.471 0.000 2.488 234 V HA 0.673 4.793 4.120 -0.000 0.000 0.293 234 V C -1.648 174.283 176.094 -0.272 0.000 1.027 234 V CA -0.721 61.370 62.300 -0.348 0.000 0.862 234 V CB 0.040 31.543 31.823 -0.535 0.000 1.008 234 V HN 0.725 nan 8.190 nan 0.000 0.428 235 F N 3.166 123.026 119.950 -0.150 0.000 2.375 235 F HA 0.705 5.232 4.527 0.000 0.000 0.317 235 F C 1.032 176.800 175.800 -0.054 0.000 1.124 235 F CA -0.290 57.675 58.000 -0.058 0.000 1.050 235 F CB 1.664 40.652 39.000 -0.021 0.000 1.314 235 F HN 0.443 nan 8.300 nan 0.000 0.511 236 T N 0.070 114.764 114.554 0.234 0.000 2.855 236 T HA 0.192 4.542 4.350 -0.000 0.000 0.281 236 T C 0.807 175.595 174.700 0.147 0.000 1.007 236 T CA -0.416 61.781 62.100 0.162 0.000 1.009 236 T CB 1.459 70.442 68.868 0.191 0.000 0.983 236 T HN 0.666 nan 8.240 nan 0.000 0.455 237 E N 2.631 122.893 120.200 0.103 0.000 2.132 237 E HA -0.205 4.145 4.350 -0.000 0.000 0.218 237 E C 1.945 178.589 176.600 0.072 0.000 1.058 237 E CA 2.738 59.178 56.400 0.068 0.000 0.882 237 E CB -0.555 29.180 29.700 0.058 0.000 0.774 237 E HN 0.537 nan 8.360 nan 0.000 0.467 238 S N -0.145 115.608 115.700 0.087 0.000 2.383 238 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 238 S C 1.945 176.611 174.600 0.111 0.000 1.026 238 S CA 0.942 59.193 58.200 0.084 0.000 0.981 238 S CB -0.586 62.662 63.200 0.080 0.000 0.818 238 S HN 0.565 nan 8.310 nan 0.000 0.472 239 A N 1.966 124.879 122.820 0.155 0.000 1.851 239 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 239 A C 2.093 179.833 177.584 0.260 0.000 1.195 239 A CA 1.434 53.602 52.037 0.219 0.000 0.622 239 A CB -1.087 18.075 19.000 0.270 0.000 0.831 239 A HN 0.443 nan 8.150 nan 0.000 0.444 240 L N -0.845 120.521 121.223 0.237 0.000 2.034 240 L HA -0.325 4.015 4.340 -0.000 0.000 0.217 240 L C 2.944 179.849 176.870 0.059 0.000 1.077 240 L CA 1.845 56.716 54.840 0.052 0.000 0.769 240 L CB -0.456 41.545 42.059 -0.097 0.000 0.890 240 L HN 0.488 nan 8.230 nan 0.000 0.435 241 A N -1.069 121.786 122.820 0.059 0.000 1.930 241 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 241 A C 2.069 179.694 177.584 0.069 0.000 1.175 241 A CA 1.639 53.706 52.037 0.050 0.000 0.627 241 A CB -0.414 18.609 19.000 0.038 0.000 0.815 241 A HN 0.544 nan 8.150 nan 0.000 0.443 242 E N -0.530 119.724 120.200 0.091 0.000 2.047 242 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 242 E C 1.990 178.646 176.600 0.092 0.000 0.987 242 E CA 1.071 57.522 56.400 0.085 0.000 0.799 242 E CB -0.240 29.516 29.700 0.093 0.000 0.752 242 E HN 0.324 nan 8.360 nan 0.000 0.449 243 V N 1.584 121.580 119.914 0.138 0.000 2.317 243 V HA -0.359 3.761 4.120 -0.000 0.000 0.251 243 V C 2.356 178.490 176.094 0.068 0.000 1.065 243 V CA 1.963 64.345 62.300 0.136 0.000 1.049 243 V CB -0.748 31.229 31.823 0.256 0.000 0.651 243 V HN 0.366 nan 8.190 nan 0.000 0.450 244 A N -0.577 122.293 122.820 0.083 0.000 2.009 244 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 244 A C 1.962 179.561 177.584 0.025 0.000 1.175 244 A CA 2.290 54.361 52.037 0.058 0.000 0.651 244 A CB -0.446 18.591 19.000 0.062 0.000 0.815 244 A HN 0.737 nan 8.150 nan 0.000 0.459 245 E N -0.961 119.254 120.200 0.026 0.000 2.474 245 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 245 E C 0.506 177.111 176.600 0.008 0.000 1.039 245 E CA -0.464 55.945 56.400 0.015 0.000 0.881 245 E CB 0.296 30.008 29.700 0.020 0.000 0.970 245 E HN 0.388 nan 8.360 nan 0.000 0.486 246 R N 0.000 120.503 120.500 0.004 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 246 R CB 0.000 30.301 30.300 0.002 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535