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 3lrs_1_D DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQTITISc NGTSGGFDSV SWYQQSPGKA PKVMVFDVSH DATA SEQUENCE RPSGISNRFS GSKSGNTASL TISGLHIEDE GDYFcSSLTD RSRIFGGGTK DATA SEQUENCE VTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHKSYS cQVTHEGSTV DATA SEQUENCE EKTVAPT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.616 177.584 0.054 0.000 1.274 3 A CA 0.000 52.069 52.037 0.054 0.000 0.836 3 A CB 0.000 19.042 19.000 0.069 0.000 0.831 4 L N 1.077 122.332 121.223 0.054 0.000 2.467 4 L HA 0.352 4.692 4.340 0.001 0.000 0.270 4 L C 0.455 177.367 176.870 0.069 0.000 1.205 4 L CA 0.042 54.910 54.840 0.045 0.000 0.828 4 L CB 0.657 42.726 42.059 0.017 0.000 1.101 4 L HN 0.738 nan 8.230 nan 0.000 0.479 5 T N 2.595 117.188 114.554 0.066 0.000 2.781 5 T HA 0.362 4.713 4.350 0.001 0.000 0.305 5 T C -0.273 174.482 174.700 0.092 0.000 1.001 5 T CA -0.563 61.582 62.100 0.076 0.000 0.950 5 T CB 0.749 69.654 68.868 0.061 0.000 0.955 5 T HN 0.475 nan 8.240 nan 0.000 0.471 6 Q N 3.139 123.005 119.800 0.110 0.000 2.301 6 Q HA 0.470 4.810 4.340 0.001 0.000 0.267 6 Q C -2.407 173.651 176.000 0.096 0.000 1.035 6 Q CA -2.508 53.370 55.803 0.126 0.000 0.856 6 Q CB 1.340 30.179 28.738 0.168 0.000 1.337 6 Q HN 0.379 nan 8.270 nan 0.000 0.450 7 P HA -0.010 nan 4.420 nan 0.000 0.267 7 P C -0.301 177.026 177.300 0.045 0.000 1.205 7 P CA 0.232 63.362 63.100 0.049 0.000 0.765 7 P CB 1.028 32.747 31.700 0.032 0.000 0.828 8 A N 3.088 125.928 122.820 0.034 0.000 2.024 8 A HA -0.060 4.260 4.320 0.001 0.000 0.220 8 A C 1.183 178.774 177.584 0.012 0.000 1.164 8 A CA 1.629 53.685 52.037 0.032 0.000 0.643 8 A CB -0.444 18.572 19.000 0.027 0.000 0.806 8 A HN 0.657 nan 8.150 nan 0.000 0.451 9 S N -1.672 114.023 115.700 -0.007 0.000 2.566 9 S HA 0.504 4.975 4.470 0.001 0.000 0.273 9 S C -1.097 173.478 174.600 -0.043 0.000 1.157 9 S CA 0.055 58.235 58.200 -0.033 0.000 0.938 9 S CB 1.436 64.599 63.200 -0.063 0.000 1.087 9 S HN 1.453 nan 8.310 nan 0.000 0.474 10 V N 2.515 122.400 119.914 -0.048 0.000 2.841 10 V HA 0.959 5.080 4.120 0.001 0.000 0.310 10 V C -1.061 174.991 176.094 -0.071 0.000 1.090 10 V CA -0.230 62.032 62.300 -0.063 0.000 0.930 10 V CB 2.038 33.823 31.823 -0.064 0.000 1.014 10 V HN 0.872 nan 8.190 nan 0.000 0.425 11 S N 3.351 119.006 115.700 -0.075 0.000 2.557 11 S HA 0.941 5.412 4.470 0.001 0.000 0.291 11 S C -0.041 174.529 174.600 -0.050 0.000 1.116 11 S CA -0.123 58.037 58.200 -0.066 0.000 0.992 11 S CB 1.606 64.755 63.200 -0.084 0.000 1.028 11 S HN 1.555 nan 8.310 nan 0.000 0.484 12 G N 0.917 109.695 108.800 -0.037 0.000 2.612 12 G HA2 0.603 4.563 3.960 0.001 0.000 0.298 12 G HA3 0.603 4.563 3.960 0.001 0.000 0.298 12 G C -0.816 174.078 174.900 -0.010 0.000 1.336 12 G CA -0.528 44.551 45.100 -0.034 0.000 0.953 12 G HN 0.589 nan 8.290 nan 0.000 0.482 13 S N 0.933 116.626 115.700 -0.012 0.000 2.603 13 S HA 0.489 4.959 4.470 0.001 0.000 0.268 13 S C -2.229 172.360 174.600 -0.018 0.000 1.317 13 S CA -0.663 57.536 58.200 -0.002 0.000 1.012 13 S CB 1.255 64.451 63.200 -0.006 0.000 0.926 13 S HN 0.375 nan 8.310 nan 0.000 0.539 14 P HA 0.189 nan 4.420 nan 0.000 0.265 14 P C 0.825 178.084 177.300 -0.069 0.000 1.193 14 P CA 0.852 63.926 63.100 -0.043 0.000 0.765 14 P CB 0.215 31.890 31.700 -0.042 0.000 0.823 15 G N 0.914 109.655 108.800 -0.098 0.000 2.234 15 G HA2 -0.210 3.750 3.960 0.001 0.000 0.260 15 G HA3 -0.210 3.750 3.960 0.001 0.000 0.260 15 G C 0.305 175.161 174.900 -0.073 0.000 0.987 15 G CA -0.158 44.881 45.100 -0.101 0.000 0.625 15 G HN 0.503 nan 8.290 nan 0.000 0.532 16 Q N 0.462 120.223 119.800 -0.065 0.000 2.237 16 Q HA 0.676 5.016 4.340 0.001 0.000 0.219 16 Q C 0.433 176.385 176.000 -0.081 0.000 0.999 16 Q CA 0.137 55.902 55.803 -0.063 0.000 0.959 16 Q CB 0.656 29.363 28.738 -0.052 0.000 1.173 16 Q HN 0.283 nan 8.270 nan 0.000 0.527 17 T N 0.786 115.290 114.554 -0.084 0.000 2.945 17 T HA 0.770 5.120 4.350 0.001 0.000 0.286 17 T C -0.334 174.299 174.700 -0.111 0.000 1.025 17 T CA -0.557 61.478 62.100 -0.108 0.000 1.039 17 T CB 0.904 69.711 68.868 -0.102 0.000 1.068 17 T HN 0.484 nan 8.240 nan 0.000 0.497 18 I N 1.008 121.493 120.570 -0.142 0.000 2.731 18 I HA 0.402 4.572 4.170 0.001 0.000 0.289 18 I C -1.525 174.485 176.117 -0.178 0.000 1.399 18 I CA -0.266 60.946 61.300 -0.147 0.000 1.048 18 I CB 2.004 39.906 38.000 -0.163 0.000 1.345 18 I HN 0.575 nan 8.210 nan 0.000 0.425 19 T N 7.687 122.151 114.554 -0.149 0.000 2.876 19 T HA 0.651 5.001 4.350 0.001 0.000 0.289 19 T C -0.717 173.903 174.700 -0.134 0.000 1.014 19 T CA -0.375 61.629 62.100 -0.160 0.000 0.986 19 T CB 1.829 70.630 68.868 -0.112 0.000 1.021 19 T HN 0.354 nan 8.240 nan 0.000 0.458 20 I N 2.785 123.261 120.570 -0.158 0.000 2.439 20 I HA 0.342 4.512 4.170 0.001 0.000 0.285 20 I C 0.546 176.717 176.117 0.091 0.000 1.021 20 I CA -0.745 60.521 61.300 -0.057 0.000 1.091 20 I CB 1.863 39.795 38.000 -0.113 0.000 1.242 20 I HN 0.654 nan 8.210 nan 0.000 0.439 21 S N 4.193 119.974 115.700 0.134 0.000 2.632 21 S HA 0.506 4.976 4.470 0.001 0.000 0.267 21 S C -0.323 174.445 174.600 0.280 0.000 1.276 21 S CA -0.628 57.684 58.200 0.186 0.000 0.998 21 S CB 1.844 65.107 63.200 0.106 0.000 0.953 21 S HN 0.784 nan 8.310 nan 0.000 0.547 22 c N 2.662 121.411 118.600 0.248 0.000 2.919 22 c HA 0.527 5.097 4.570 0.001 0.000 0.337 22 c C -0.913 173.235 174.090 0.096 0.000 1.039 22 c CA -0.649 55.778 56.329 0.163 0.000 1.373 22 c CB -1.113 41.447 42.510 0.082 0.000 1.843 22 c HN 0.948 nan 8.230 nan 0.000 0.493 23 N N 2.850 121.598 118.700 0.079 0.000 2.437 23 N HA 0.604 5.345 4.740 0.001 0.000 0.243 23 N C 0.480 176.018 175.510 0.046 0.000 1.041 23 N CA 0.792 53.879 53.050 0.062 0.000 0.940 23 N CB 1.344 39.867 38.487 0.059 0.000 1.133 23 N HN 0.913 nan 8.380 nan 0.000 0.506 24 G N 0.252 109.077 108.800 0.041 0.000 3.122 24 G HA2 0.583 4.543 3.960 0.001 0.000 0.180 24 G HA3 0.583 4.543 3.960 0.001 0.000 0.180 24 G C -0.432 174.489 174.900 0.035 0.000 1.279 24 G CA -0.332 44.789 45.100 0.034 0.000 0.987 24 G HN 0.465 nan 8.290 nan 0.000 0.589 25 T N -2.761 111.815 114.554 0.037 0.000 2.858 25 T HA 0.547 4.897 4.350 0.001 0.000 0.285 25 T C 0.212 174.934 174.700 0.037 0.000 1.052 25 T CA 0.275 62.396 62.100 0.034 0.000 1.009 25 T CB 1.185 70.073 68.868 0.032 0.000 1.241 25 T HN 1.172 nan 8.240 nan 0.000 0.542 26 S N 0.258 115.972 115.700 0.024 0.000 2.498 26 S HA 0.450 4.920 4.470 0.001 0.000 0.314 26 S C 1.621 176.232 174.600 0.018 0.000 1.141 26 S CA -0.055 58.149 58.200 0.007 0.000 1.087 26 S CB -0.801 62.393 63.200 -0.011 0.000 1.178 26 S HN 2.230 nan 8.310 nan 0.000 0.533 27 G N 3.009 111.846 108.800 0.062 0.000 2.230 27 G HA2 -0.272 3.688 3.960 0.001 0.000 0.270 27 G HA3 -0.272 3.688 3.960 0.001 0.000 0.270 27 G C 0.767 175.648 174.900 -0.032 0.000 0.987 27 G CA 0.318 45.431 45.100 0.022 0.000 0.664 27 G HN 1.399 nan 8.290 nan 0.000 0.539 28 G N -1.468 107.312 108.800 -0.033 0.000 3.062 28 G HA2 0.565 4.525 3.960 0.001 0.000 0.228 28 G HA3 0.565 4.525 3.960 0.001 0.000 0.228 28 G C 0.126 174.555 174.900 -0.784 0.000 1.094 28 G CA 0.093 44.993 45.100 -0.333 0.000 0.782 28 G HN 0.480 nan 8.290 nan 0.000 0.541 29 F N -0.779 119.176 119.950 0.009 0.000 2.711 29 F HA 0.373 4.901 4.527 0.000 0.000 0.313 29 F C -1.031 174.784 175.800 0.025 0.000 1.141 29 F CA -1.233 56.776 58.000 0.015 0.000 0.941 29 F CB 1.536 40.541 39.000 0.009 0.000 1.349 29 F HN -0.271 nan 8.300 nan 0.000 0.464 30 D N 0.546 121.093 120.400 0.246 0.000 3.058 30 D HA 0.209 4.850 4.640 0.001 0.000 0.272 30 D C -0.285 176.117 176.300 0.170 0.000 1.350 30 D CA 0.250 54.352 54.000 0.170 0.000 0.863 30 D CB 0.541 41.421 40.800 0.133 0.000 1.064 30 D HN 0.274 nan 8.370 nan 0.000 0.488 31 S N 0.106 115.906 115.700 0.168 0.000 2.384 31 S HA 0.200 4.670 4.470 0.001 0.000 0.227 31 S C 0.129 174.762 174.600 0.055 0.000 1.257 31 S CA -0.439 57.820 58.200 0.099 0.000 1.249 31 S CB 0.935 64.143 63.200 0.012 0.000 1.018 31 S HN -0.006 nan 8.310 nan 0.000 0.478 32 V N 3.167 123.129 119.914 0.079 0.000 2.407 32 V HA 0.559 4.680 4.120 0.001 0.000 0.278 32 V C 0.336 176.451 176.094 0.036 0.000 1.037 32 V CA -0.442 61.865 62.300 0.011 0.000 0.900 32 V CB 1.312 33.155 31.823 0.033 0.000 0.983 32 V HN 0.629 nan 8.190 nan 0.000 0.459 33 S N 3.323 118.994 115.700 -0.049 0.000 2.566 33 S HA 0.796 5.267 4.470 0.001 0.000 0.298 33 S C -1.446 173.027 174.600 -0.210 0.000 1.083 33 S CA -0.842 57.344 58.200 -0.023 0.000 0.978 33 S CB 1.601 64.808 63.200 0.011 0.000 1.073 33 S HN 0.538 nan 8.310 nan 0.000 0.491 34 W N 0.435 121.616 121.300 -0.198 0.000 2.736 34 W HA 0.660 5.320 4.660 0.001 0.000 0.335 34 W C -1.437 174.889 176.519 -0.321 0.000 1.059 34 W CA -0.564 56.745 57.345 -0.060 0.000 1.226 34 W CB 1.375 30.870 29.460 0.058 0.000 1.416 34 W HN 0.658 nan 8.180 nan 0.000 0.505 35 Y N 1.205 121.805 120.300 0.500 0.000 2.499 35 Y HA 0.395 4.946 4.550 0.001 0.000 0.347 35 Y C -0.088 175.941 175.900 0.215 0.000 0.987 35 Y CA -1.362 56.939 58.100 0.336 0.000 1.044 35 Y CB 2.145 40.813 38.460 0.347 0.000 1.245 35 Y HN 0.296 nan 8.280 nan 0.000 0.461 36 Q N 2.863 122.742 119.800 0.133 0.000 2.333 36 Q HA 0.388 4.729 4.340 0.001 0.000 0.267 36 Q C -1.533 174.400 176.000 -0.112 0.000 1.012 36 Q CA -0.896 54.742 55.803 -0.274 0.000 0.824 36 Q CB 1.931 30.467 28.738 -0.337 0.000 1.290 36 Q HN 0.824 nan 8.270 nan 0.000 0.449 37 Q N 2.731 122.430 119.800 -0.168 0.000 2.347 37 Q HA 0.382 4.723 4.340 0.001 0.000 0.265 37 Q C -1.420 174.547 176.000 -0.054 0.000 1.024 37 Q CA -0.379 55.415 55.803 -0.015 0.000 0.731 37 Q CB 1.667 30.494 28.738 0.149 0.000 1.245 37 Q HN 0.699 nan 8.270 nan 0.000 0.472 38 S N 4.367 120.050 115.700 -0.028 0.000 2.617 38 S HA 0.433 4.903 4.470 0.001 0.000 0.269 38 S C -2.438 172.174 174.600 0.020 0.000 1.292 38 S CA -1.025 57.172 58.200 -0.005 0.000 1.010 38 S CB 0.767 63.973 63.200 0.009 0.000 0.944 38 S HN 0.591 nan 8.310 nan 0.000 0.536 39 P HA 0.136 nan 4.420 nan 0.000 0.261 39 P C 0.914 178.234 177.300 0.034 0.000 1.183 39 P CA 1.001 64.126 63.100 0.043 0.000 0.761 39 P CB -0.088 31.644 31.700 0.054 0.000 0.785 40 G N 1.238 110.057 108.800 0.031 0.000 2.189 40 G HA2 -0.257 3.704 3.960 0.001 0.000 0.267 40 G HA3 -0.257 3.704 3.960 0.001 0.000 0.267 40 G C 0.437 175.346 174.900 0.016 0.000 0.975 40 G CA 0.221 45.334 45.100 0.022 0.000 0.644 40 G HN 0.574 nan 8.290 nan 0.000 0.537 41 K N 0.436 120.846 120.400 0.018 0.000 2.168 41 K HA 0.840 5.161 4.320 0.001 0.000 0.239 41 K C 0.665 177.271 176.600 0.010 0.000 0.999 41 K CA 0.103 56.398 56.287 0.013 0.000 0.900 41 K CB 1.397 33.906 32.500 0.015 0.000 1.111 41 K HN 0.496 nan 8.250 nan 0.000 0.452 42 A N 2.081 124.905 122.820 0.007 0.000 2.271 42 A HA 0.546 4.867 4.320 0.001 0.000 0.288 42 A C -2.283 175.315 177.584 0.022 0.000 1.094 42 A CA -1.282 50.755 52.037 0.001 0.000 0.828 42 A CB -0.257 18.740 19.000 -0.005 0.000 1.091 42 A HN 0.401 nan 8.150 nan 0.000 0.493 43 P HA 0.265 nan 4.420 nan 0.000 0.271 43 P C -0.823 176.561 177.300 0.140 0.000 1.216 43 P CA 0.009 63.166 63.100 0.096 0.000 0.776 43 P CB 0.485 32.213 31.700 0.048 0.000 0.881 44 K N 2.543 123.047 120.400 0.174 0.000 2.463 44 K HA 0.349 4.669 4.320 0.001 0.000 0.255 44 K C -0.972 175.725 176.600 0.161 0.000 0.942 44 K CA -0.794 55.574 56.287 0.135 0.000 0.814 44 K CB 1.168 33.692 32.500 0.040 0.000 1.122 44 K HN 0.119 nan 8.250 nan 0.000 0.425 45 V N 5.444 125.449 119.914 0.152 0.000 2.673 45 V HA -0.012 4.108 4.120 0.001 0.000 0.303 45 V C 1.096 177.152 176.094 -0.064 0.000 1.046 45 V CA 0.027 62.298 62.300 -0.049 0.000 1.126 45 V CB 0.870 32.676 31.823 -0.028 0.000 0.934 45 V HN 0.894 nan 8.190 nan 0.000 0.487 46 M N 3.426 122.969 119.600 -0.095 0.000 2.564 46 M HA 0.328 4.808 4.480 0.001 0.000 0.254 46 M C -0.067 176.223 176.300 -0.016 0.000 1.299 46 M CA 0.735 55.958 55.300 -0.128 0.000 1.143 46 M CB 0.650 33.103 32.600 -0.245 0.000 1.427 46 M HN 0.456 nan 8.290 nan 0.000 0.538 47 V N 1.092 121.048 119.914 0.070 0.000 3.049 47 V HA 0.647 4.767 4.120 0.001 0.000 0.309 47 V C -1.246 174.967 176.094 0.199 0.000 1.148 47 V CA -0.937 61.428 62.300 0.108 0.000 0.990 47 V CB 2.796 34.708 31.823 0.148 0.000 1.039 47 V HN 0.336 nan 8.190 nan 0.000 0.430 48 F N -0.519 119.494 119.950 0.105 0.000 2.685 48 F HA 0.757 5.285 4.527 0.001 0.000 0.315 48 F C -0.165 175.723 175.800 0.146 0.000 1.126 48 F CA -1.139 56.911 58.000 0.083 0.000 0.950 48 F CB 1.233 40.252 39.000 0.032 0.000 1.360 48 F HN 0.464 nan 8.300 nan 0.000 0.469 49 D N 1.385 121.984 120.400 0.331 0.000 2.701 49 D HA -0.129 4.511 4.640 0.001 0.000 0.235 49 D C 0.935 177.342 176.300 0.179 0.000 1.155 49 D CA 1.403 55.544 54.000 0.235 0.000 0.649 49 D CB -0.915 40.031 40.800 0.244 0.000 1.050 49 D HN 1.035 nan 8.370 nan 0.000 0.425 50 V N -2.608 117.399 119.914 0.156 0.000 0.500 50 V HA -0.418 3.702 4.120 0.001 0.000 0.092 50 V C 1.490 177.638 176.094 0.091 0.000 2.319 50 V CA 2.658 65.047 62.300 0.149 0.000 3.608 50 V CB -1.607 30.289 31.823 0.121 0.000 0.893 50 V HN 0.752 nan 8.190 nan 0.000 0.936 51 S N -0.753 114.931 115.700 -0.027 0.000 2.960 51 S HA 0.330 4.801 4.470 0.001 0.000 0.256 51 S C 0.033 174.395 174.600 -0.397 0.000 1.017 51 S CA -0.345 57.746 58.200 -0.182 0.000 1.144 51 S CB 0.128 63.199 63.200 -0.214 0.000 1.109 51 S HN 0.793 nan 8.310 nan 0.000 0.638 52 H N 1.675 120.519 119.070 -0.376 0.000 2.472 52 H HA 0.513 5.069 4.556 0.001 0.000 0.338 52 H C -0.303 174.648 175.328 -0.629 0.000 1.133 52 H CA -0.524 55.182 56.048 -0.570 0.000 1.216 52 H CB 1.292 30.527 29.762 -0.879 0.000 1.497 52 H HN 0.213 nan 8.280 nan 0.000 0.500 53 R N 2.756 123.136 120.500 -0.200 0.000 2.407 53 R HA 0.305 4.645 4.340 0.001 0.000 0.303 53 R C -2.320 174.076 176.300 0.161 0.000 0.981 53 R CA -1.744 54.337 56.100 -0.033 0.000 0.905 53 R CB 0.898 31.200 30.300 0.003 0.000 1.099 53 R HN 0.397 nan 8.270 nan 0.000 0.459 54 P HA -0.039 nan 4.420 nan 0.000 0.270 54 P C -0.460 176.931 177.300 0.151 0.000 1.223 54 P CA -0.277 63.004 63.100 0.301 0.000 0.785 54 P CB 0.696 32.517 31.700 0.203 0.000 0.923 55 S N 1.162 116.934 115.700 0.120 0.000 2.546 55 S HA 0.300 4.770 4.470 0.001 0.000 0.290 55 S C 1.377 176.010 174.600 0.054 0.000 1.262 55 S CA 1.046 59.291 58.200 0.076 0.000 1.083 55 S CB -1.469 61.766 63.200 0.059 0.000 0.859 55 S HN 0.873 nan 8.310 nan 0.000 0.495 56 G N 3.881 112.708 108.800 0.045 0.000 2.194 56 G HA2 -0.208 3.753 3.960 0.001 0.000 0.236 56 G HA3 -0.208 3.753 3.960 0.001 0.000 0.236 56 G C -0.068 174.845 174.900 0.022 0.000 0.987 56 G CA -0.001 45.118 45.100 0.031 0.000 0.635 56 G HN 0.700 nan 8.290 nan 0.000 0.520 57 I N 2.090 122.674 120.570 0.022 0.000 2.428 57 I HA 0.555 4.725 4.170 0.001 0.000 0.289 57 I C 1.230 177.377 176.117 0.050 0.000 1.019 57 I CA -0.162 61.137 61.300 -0.002 0.000 1.351 57 I CB 1.556 39.525 38.000 -0.051 0.000 1.412 57 I HN 0.209 nan 8.210 nan 0.000 0.513 58 S N 4.048 119.807 115.700 0.100 0.000 2.560 58 S HA -0.009 4.462 4.470 0.001 0.000 0.276 58 S C 1.059 175.755 174.600 0.159 0.000 1.350 58 S CA 0.148 58.430 58.200 0.137 0.000 1.024 58 S CB 0.076 63.378 63.200 0.169 0.000 0.864 58 S HN 0.696 nan 8.310 nan 0.000 0.536 59 N N 1.720 120.467 118.700 0.078 0.000 2.461 59 N HA 0.086 4.826 4.740 0.001 0.000 0.188 59 N C 1.535 177.051 175.510 0.010 0.000 1.134 59 N CA 0.014 53.090 53.050 0.043 0.000 0.878 59 N CB 0.076 38.571 38.487 0.012 0.000 0.972 59 N HN 0.510 nan 8.380 nan 0.000 0.456 60 R N 0.113 120.605 120.500 -0.013 0.000 2.189 60 R HA 0.016 4.356 4.340 0.001 0.000 0.218 60 R C -0.282 175.845 176.300 -0.288 0.000 1.074 60 R CA 0.588 56.585 56.100 -0.172 0.000 0.991 60 R CB -0.112 30.027 30.300 -0.268 0.000 0.883 60 R HN 0.140 nan 8.270 nan 0.000 0.457 61 F N 1.369 121.262 119.950 -0.096 0.000 2.421 61 F HA 0.153 4.680 4.527 0.001 0.000 0.358 61 F C 0.517 176.228 175.800 -0.147 0.000 1.115 61 F CA -0.425 57.495 58.000 -0.133 0.000 1.160 61 F CB 1.238 40.181 39.000 -0.096 0.000 1.123 61 F HN -0.130 nan 8.300 nan 0.000 0.508 62 S N 1.831 117.494 115.700 -0.062 0.000 2.547 62 S HA 0.867 5.338 4.470 0.001 0.000 0.281 62 S C -0.556 173.949 174.600 -0.158 0.000 1.118 62 S CA -0.848 57.294 58.200 -0.098 0.000 0.947 62 S CB 1.629 64.768 63.200 -0.102 0.000 1.053 62 S HN 0.840 nan 8.310 nan 0.000 0.482 63 G N 1.136 109.860 108.800 -0.126 0.000 2.400 63 G HA2 0.690 4.651 3.960 0.001 0.000 0.333 63 G HA3 0.690 4.651 3.960 0.001 0.000 0.333 63 G C -0.415 174.469 174.900 -0.026 0.000 1.143 63 G CA -0.587 44.460 45.100 -0.089 0.000 0.914 63 G HN 1.350 nan 8.290 nan 0.000 0.480 64 S N 0.236 115.949 115.700 0.021 0.000 2.732 64 S HA 0.847 5.317 4.470 0.001 0.000 0.293 64 S C -0.710 173.945 174.600 0.091 0.000 1.159 64 S CA -0.949 57.271 58.200 0.033 0.000 0.847 64 S CB 2.566 65.765 63.200 -0.001 0.000 1.169 64 S HN 0.765 nan 8.310 nan 0.000 0.501 65 K N -0.632 119.810 120.400 0.070 0.000 2.533 65 K HA 0.689 5.009 4.320 0.001 0.000 0.272 65 K C -1.943 174.688 176.600 0.053 0.000 0.985 65 K CA -0.511 55.825 56.287 0.082 0.000 0.876 65 K CB 2.106 34.658 32.500 0.087 0.000 1.452 65 K HN 0.786 nan 8.250 nan 0.000 0.439 66 S N 1.026 116.756 115.700 0.051 0.000 2.511 66 S HA 0.468 4.938 4.470 0.001 0.000 0.283 66 S C 0.025 174.645 174.600 0.033 0.000 1.078 66 S CA 0.376 58.597 58.200 0.035 0.000 0.994 66 S CB 0.320 63.538 63.200 0.029 0.000 1.171 66 S HN 1.169 nan 8.310 nan 0.000 0.444 67 G N 5.340 114.155 108.800 0.025 0.000 2.634 67 G HA2 -0.332 3.628 3.960 0.001 0.000 0.318 67 G HA3 -0.332 3.628 3.960 0.001 0.000 0.318 67 G C 0.452 175.369 174.900 0.028 0.000 1.207 67 G CA 0.686 45.798 45.100 0.020 0.000 0.987 67 G HN 0.748 nan 8.290 nan 0.000 0.547 68 N N 1.471 120.190 118.700 0.031 0.000 2.236 68 N HA 0.197 4.937 4.740 0.001 0.000 0.196 68 N C 0.012 175.552 175.510 0.050 0.000 1.114 68 N CA 0.946 54.019 53.050 0.037 0.000 0.859 68 N CB 0.671 39.177 38.487 0.031 0.000 0.982 68 N HN 0.476 nan 8.380 nan 0.000 0.493 69 T N 0.593 115.182 114.554 0.057 0.000 2.786 69 T HA 0.607 4.957 4.350 0.001 0.000 0.283 69 T C -0.204 174.558 174.700 0.104 0.000 0.992 69 T CA -0.619 61.527 62.100 0.076 0.000 0.954 69 T CB 2.146 71.054 68.868 0.067 0.000 0.934 69 T HN 0.075 nan 8.240 nan 0.000 0.440 70 A N 2.816 125.724 122.820 0.147 0.000 2.295 70 A HA 0.837 5.157 4.320 0.001 0.000 0.318 70 A C 0.016 177.802 177.584 0.336 0.000 1.134 70 A CA -0.602 51.576 52.037 0.235 0.000 0.827 70 A CB 0.792 19.943 19.000 0.252 0.000 1.136 70 A HN 0.698 nan 8.150 nan 0.000 0.493 71 S N 0.001 115.879 115.700 0.297 0.000 2.536 71 S HA 0.588 5.058 4.470 0.001 0.000 0.287 71 S C -1.204 173.339 174.600 -0.095 0.000 1.101 71 S CA -0.420 57.876 58.200 0.160 0.000 0.950 71 S CB 1.448 64.670 63.200 0.036 0.000 1.056 71 S HN 0.795 nan 8.310 nan 0.000 0.481 72 L N 2.779 123.671 121.223 -0.553 0.000 2.313 72 L HA 0.677 5.018 4.340 0.001 0.000 0.283 72 L C -0.646 175.911 176.870 -0.522 0.000 1.013 72 L CA 0.309 54.596 54.840 -0.921 0.000 0.816 72 L CB 1.498 42.395 42.059 -1.937 0.000 1.236 72 L HN 0.609 nan 8.230 nan 0.000 0.419 73 T N 6.726 121.055 114.554 -0.375 0.000 2.786 73 T HA 0.587 4.937 4.350 0.001 0.000 0.283 73 T C -0.240 174.273 174.700 -0.311 0.000 0.992 73 T CA -0.077 61.854 62.100 -0.282 0.000 0.954 73 T CB 0.563 69.313 68.868 -0.196 0.000 0.934 73 T HN 0.423 nan 8.240 nan 0.000 0.440 74 I N 3.018 123.380 120.570 -0.346 0.000 2.354 74 I HA 0.321 4.491 4.170 0.001 0.000 0.286 74 I C 0.399 176.322 176.117 -0.323 0.000 1.007 74 I CA -0.555 60.471 61.300 -0.457 0.000 1.167 74 I CB 1.375 39.050 38.000 -0.542 0.000 1.320 74 I HN 0.496 nan 8.210 nan 0.000 0.458 75 S N 3.673 119.198 115.700 -0.291 0.000 2.616 75 S HA 0.509 4.979 4.470 0.001 0.000 0.277 75 S C 0.699 175.218 174.600 -0.135 0.000 1.234 75 S CA -0.281 57.811 58.200 -0.179 0.000 1.028 75 S CB 1.550 64.668 63.200 -0.137 0.000 0.988 75 S HN 1.019 nan 8.310 nan 0.000 0.522 76 G N 1.878 110.630 108.800 -0.081 0.000 2.290 76 G HA2 -0.230 3.731 3.960 0.001 0.000 0.270 76 G HA3 -0.230 3.731 3.960 0.001 0.000 0.270 76 G C -0.187 174.722 174.900 0.014 0.000 0.891 76 G CA -0.222 44.855 45.100 -0.039 0.000 1.321 76 G HN 0.649 nan 8.290 nan 0.000 0.425 77 L N 1.488 122.688 121.223 -0.039 0.000 2.584 77 L HA 0.131 4.471 4.340 0.001 0.000 0.272 77 L C 0.937 177.829 176.870 0.037 0.000 1.195 77 L CA 0.045 54.885 54.840 -0.001 0.000 0.920 77 L CB 0.240 42.275 42.059 -0.039 0.000 1.173 77 L HN 0.482 nan 8.230 nan 0.000 0.489 78 H N 2.764 121.814 119.070 -0.034 0.000 2.533 78 H HA 0.279 4.835 4.556 0.001 0.000 0.343 78 H C 0.986 176.339 175.328 0.041 0.000 1.160 78 H CA -0.721 55.334 56.048 0.011 0.000 1.218 78 H CB 1.243 31.024 29.762 0.032 0.000 1.566 78 H HN 0.427 nan 8.280 nan 0.000 0.522 79 I N 0.566 121.228 120.570 0.153 0.000 2.248 79 I HA -0.255 3.916 4.170 0.001 0.000 0.248 79 I C 2.055 178.262 176.117 0.150 0.000 1.107 79 I CA 1.485 62.861 61.300 0.126 0.000 1.373 79 I CB -0.214 37.845 38.000 0.098 0.000 1.055 79 I HN 0.693 nan 8.210 nan 0.000 0.418 80 E N 0.799 121.102 120.200 0.172 0.000 2.516 80 E HA -0.181 4.169 4.350 0.001 0.000 0.199 80 E C 0.581 177.294 176.600 0.188 0.000 1.069 80 E CA 0.834 57.326 56.400 0.153 0.000 0.876 80 E CB -0.423 29.355 29.700 0.130 0.000 0.843 80 E HN 0.553 nan 8.360 nan 0.000 0.530 81 D N 1.333 121.870 120.400 0.228 0.000 2.347 81 D HA -0.031 4.609 4.640 0.001 0.000 0.213 81 D C 0.212 176.708 176.300 0.327 0.000 0.985 81 D CA 0.207 54.401 54.000 0.324 0.000 0.879 81 D CB -0.014 40.940 40.800 0.257 0.000 0.919 81 D HN 0.323 nan 8.370 nan 0.000 0.526 82 E N 0.275 120.603 120.200 0.214 0.000 2.568 82 E HA 0.257 4.607 4.350 0.001 0.000 0.262 82 E C 0.510 177.207 176.600 0.162 0.000 0.961 82 E CA 0.468 56.976 56.400 0.180 0.000 0.945 82 E CB 0.315 30.096 29.700 0.135 0.000 0.924 82 E HN 0.230 nan 8.360 nan 0.000 0.467 83 G N 3.260 112.151 108.800 0.151 0.000 2.356 83 G HA2 0.019 3.979 3.960 0.001 0.000 0.288 83 G HA3 0.019 3.979 3.960 0.001 0.000 0.288 83 G C -1.700 173.188 174.900 -0.019 0.000 1.302 83 G CA -0.872 44.240 45.100 0.021 0.000 0.887 83 G HN 0.482 nan 8.290 nan 0.000 0.521 84 D N 0.291 120.584 120.400 -0.178 0.000 2.233 84 D HA 0.593 5.234 4.640 0.001 0.000 0.240 84 D C -0.916 175.043 176.300 -0.568 0.000 1.074 84 D CA 0.289 54.116 54.000 -0.287 0.000 0.838 84 D CB 1.170 41.802 40.800 -0.279 0.000 1.124 84 D HN 0.266 nan 8.370 nan 0.000 0.475 85 Y N 1.251 121.327 120.300 -0.374 0.000 2.377 85 Y HA 0.487 5.037 4.550 0.001 0.000 0.339 85 Y C -0.313 175.388 175.900 -0.331 0.000 1.011 85 Y CA -0.877 57.134 58.100 -0.149 0.000 1.093 85 Y CB 1.092 39.635 38.460 0.138 0.000 1.201 85 Y HN 0.162 nan 8.280 nan 0.000 0.455 86 F N 2.023 122.261 119.950 0.480 0.000 2.529 86 F HA 0.533 5.061 4.527 0.001 0.000 0.320 86 F C 0.098 176.084 175.800 0.309 0.000 1.118 86 F CA -1.391 56.830 58.000 0.368 0.000 0.915 86 F CB 0.934 40.115 39.000 0.302 0.000 1.161 86 F HN 0.578 nan 8.300 nan 0.000 0.445 87 c N 0.603 119.211 118.600 0.014 0.000 2.403 87 c HA 0.901 5.471 4.570 0.001 0.000 0.361 87 c C 0.297 174.287 174.090 -0.166 0.000 1.274 87 c CA -0.625 55.322 56.329 -0.636 0.000 2.433 87 c CB 1.065 42.756 42.510 -1.365 0.000 2.323 87 c HN 0.936 nan 8.230 nan 0.000 0.614 88 S N 0.144 115.661 115.700 -0.305 0.000 2.565 88 S HA 0.725 5.195 4.470 0.001 0.000 0.269 88 S C -1.073 173.352 174.600 -0.293 0.000 1.153 88 S CA 0.002 57.964 58.200 -0.398 0.000 0.835 88 S CB 1.733 64.507 63.200 -0.710 0.000 1.122 88 S HN 1.731 nan 8.310 nan 0.000 0.462 89 S N 1.876 117.403 115.700 -0.288 0.000 2.556 89 S HA 0.673 5.144 4.470 0.001 0.000 0.271 89 S C -1.376 173.092 174.600 -0.220 0.000 1.135 89 S CA -0.627 57.462 58.200 -0.184 0.000 0.858 89 S CB 1.248 64.387 63.200 -0.101 0.000 1.114 89 S HN 0.908 nan 8.310 nan 0.000 0.468 90 L N 3.660 124.732 121.223 -0.251 0.000 2.452 90 L HA 0.581 4.921 4.340 0.001 0.000 0.267 90 L C 0.625 177.257 176.870 -0.397 0.000 1.188 90 L CA 0.839 55.439 54.840 -0.400 0.000 0.821 90 L CB 1.016 42.700 42.059 -0.626 0.000 1.102 90 L HN 0.909 nan 8.230 nan 0.000 0.470 91 T N -0.853 113.503 114.554 -0.329 0.000 2.926 91 T HA 0.402 4.752 4.350 0.001 0.000 0.289 91 T C 0.331 175.006 174.700 -0.041 0.000 1.054 91 T CA -0.095 61.940 62.100 -0.108 0.000 1.015 91 T CB 1.259 70.101 68.868 -0.043 0.000 1.167 91 T HN 0.645 nan 8.240 nan 0.000 0.526 92 D N -0.412 120.111 120.400 0.205 0.000 2.352 92 D HA 0.013 4.654 4.640 0.001 0.000 0.232 92 D C 1.261 177.631 176.300 0.116 0.000 1.055 92 D CA 0.080 54.245 54.000 0.275 0.000 0.891 92 D CB -0.154 40.796 40.800 0.251 0.000 0.897 92 D HN 0.577 nan 8.370 nan 0.000 0.529 93 R N -0.290 120.238 120.500 0.046 0.000 2.362 93 R HA 0.212 4.552 4.340 0.001 0.000 0.227 93 R C -0.396 175.896 176.300 -0.013 0.000 0.905 93 R CA -0.010 56.100 56.100 0.017 0.000 1.067 93 R CB 0.268 30.573 30.300 0.009 0.000 1.078 93 R HN -0.077 nan 8.270 nan 0.000 0.516 94 S N 1.581 117.253 115.700 -0.046 0.000 3.877 94 S HA -0.086 4.384 4.470 0.001 0.000 0.520 94 S C -0.788 173.757 174.600 -0.092 0.000 0.778 94 S CA 0.423 58.572 58.200 -0.086 0.000 1.362 94 S CB -0.586 62.586 63.200 -0.047 0.000 0.850 94 S HN 0.281 nan 8.310 nan 0.000 0.695 95 R N 0.486 120.910 120.500 -0.127 0.000 2.795 95 R HA 0.796 5.137 4.340 0.001 0.000 0.275 95 R C -0.293 175.902 176.300 -0.175 0.000 0.981 95 R CA -0.730 55.255 56.100 -0.192 0.000 0.917 95 R CB 1.690 31.856 30.300 -0.224 0.000 1.202 95 R HN 0.527 nan 8.270 nan 0.000 0.469 96 I N 1.004 121.429 120.570 -0.242 0.000 2.686 96 I HA 0.504 4.674 4.170 0.001 0.000 0.295 96 I C -1.285 174.662 176.117 -0.284 0.000 1.114 96 I CA -0.766 60.437 61.300 -0.162 0.000 1.038 96 I CB 1.611 39.568 38.000 -0.072 0.000 1.238 96 I HN 0.374 nan 8.210 nan 0.000 0.420 97 F N 3.744 123.655 119.950 -0.065 0.000 2.450 97 F HA 0.717 5.244 4.527 0.000 0.000 0.328 97 F C 1.019 176.815 175.800 -0.006 0.000 1.068 97 F CA -0.183 57.784 58.000 -0.056 0.000 1.007 97 F CB 1.602 40.528 39.000 -0.124 0.000 1.251 97 F HN 0.415 nan 8.300 nan 0.000 0.492 98 G N -0.241 108.721 108.800 0.271 0.000 2.528 98 G HA2 0.403 4.363 3.960 0.001 0.000 0.289 98 G HA3 0.403 4.363 3.960 0.001 0.000 0.289 98 G C 0.900 175.980 174.900 0.299 0.000 1.192 98 G CA -0.304 44.924 45.100 0.214 0.000 0.921 98 G HN 0.905 nan 8.290 nan 0.000 0.512 99 G N -1.006 107.931 108.800 0.229 0.000 2.470 99 G HA2 0.411 4.372 3.960 0.001 0.000 0.220 99 G HA3 0.411 4.372 3.960 0.001 0.000 0.220 99 G C 1.058 176.182 174.900 0.373 0.000 1.121 99 G CA 1.085 46.325 45.100 0.232 0.000 0.766 99 G HN 2.044 nan 8.290 nan 0.000 0.553 100 G N -2.409 106.624 108.800 0.387 0.000 2.663 100 G HA2 0.222 4.183 3.960 0.001 0.000 0.686 100 G HA3 0.222 4.183 3.960 0.001 0.000 0.686 100 G C -0.627 174.291 174.900 0.031 0.000 1.246 100 G CA -0.354 44.845 45.100 0.165 0.000 0.795 100 G HN 0.696 nan 8.290 nan 0.000 0.627 101 T N 1.647 116.153 114.554 -0.080 0.000 2.881 101 T HA 0.525 4.876 4.350 0.001 0.000 0.290 101 T C -0.009 174.692 174.700 0.001 0.000 1.000 101 T CA -0.698 61.410 62.100 0.014 0.000 0.978 101 T CB 1.837 70.757 68.868 0.086 0.000 0.997 101 T HN 0.677 nan 8.240 nan 0.000 0.443 102 K N 3.436 123.840 120.400 0.007 0.000 2.285 102 K HA 0.461 4.781 4.320 0.001 0.000 0.286 102 K C -0.669 175.950 176.600 0.032 0.000 1.072 102 K CA -0.383 55.914 56.287 0.016 0.000 0.913 102 K CB 0.508 33.001 32.500 -0.012 0.000 1.067 102 K HN 0.352 nan 8.250 nan 0.000 0.479 103 V N 3.971 123.949 119.914 0.106 0.000 2.465 103 V HA 0.203 4.324 4.120 0.001 0.000 0.279 103 V C 0.049 176.171 176.094 0.047 0.000 1.045 103 V CA -0.330 62.013 62.300 0.072 0.000 0.938 103 V CB 1.649 33.548 31.823 0.127 0.000 0.986 103 V HN 0.791 nan 8.190 nan 0.000 0.467 104 T N 4.162 118.710 114.554 -0.010 0.000 2.829 104 T HA 0.475 4.826 4.350 0.001 0.000 0.280 104 T C -0.393 174.320 174.700 0.021 0.000 0.999 104 T CA -0.374 61.716 62.100 -0.016 0.000 0.983 104 T CB 1.716 70.508 68.868 -0.127 0.000 0.968 104 T HN 0.319 nan 8.240 nan 0.000 0.446 105 V N 5.010 124.966 119.914 0.071 0.000 2.288 105 V HA 0.271 4.392 4.120 0.001 0.000 0.266 105 V C 0.298 176.474 176.094 0.138 0.000 1.048 105 V CA -0.757 61.591 62.300 0.080 0.000 0.842 105 V CB 0.015 31.887 31.823 0.082 0.000 1.064 105 V HN 0.749 nan 8.190 nan 0.000 0.472 106 L N 4.043 125.352 121.223 0.142 0.000 2.628 106 L HA 0.185 4.525 4.340 0.001 0.000 0.274 106 L C 1.425 178.401 176.870 0.176 0.000 1.209 106 L CA 0.761 55.753 54.840 0.254 0.000 0.930 106 L CB 0.108 42.281 42.059 0.190 0.000 1.183 106 L HN 0.728 nan 8.230 nan 0.000 0.492 107 G N 2.968 111.866 108.800 0.163 0.000 3.274 107 G HA2 0.198 4.159 3.960 0.001 0.000 0.250 107 G HA3 0.198 4.159 3.960 0.001 0.000 0.250 107 G C 0.059 174.890 174.900 -0.114 0.000 1.024 107 G CA -0.049 45.059 45.100 0.013 0.000 0.840 107 G HN 0.654 nan 8.290 nan 0.000 0.522 108 Q N -0.067 119.578 119.800 -0.258 0.000 2.501 108 Q HA 0.584 4.925 4.340 0.001 0.000 0.288 108 Q C -3.132 172.768 176.000 -0.166 0.000 1.051 108 Q CA -2.129 53.500 55.803 -0.291 0.000 0.788 108 Q CB 1.293 29.743 28.738 -0.480 0.000 1.469 108 Q HN -0.158 nan 8.270 nan 0.000 0.416 109 P HA -0.091 nan 4.420 nan 0.000 0.266 109 P C -0.890 176.473 177.300 0.105 0.000 1.186 109 P CA 0.061 63.172 63.100 0.017 0.000 0.767 109 P CB 0.431 32.134 31.700 0.006 0.000 0.820 110 K N 1.732 122.235 120.400 0.171 0.000 2.436 110 K HA 0.388 4.708 4.320 0.001 0.000 0.275 110 K C -0.754 175.975 176.600 0.215 0.000 0.999 110 K CA -0.151 56.293 56.287 0.262 0.000 0.980 110 K CB 0.059 32.685 32.500 0.210 0.000 0.919 110 K HN 0.505 nan 8.250 nan 0.000 0.484 111 A N 3.130 126.112 122.820 0.271 0.000 2.375 111 A HA 0.617 4.937 4.320 0.001 0.000 0.295 111 A C -0.871 176.771 177.584 0.096 0.000 1.066 111 A CA -0.683 51.452 52.037 0.164 0.000 0.722 111 A CB 1.433 20.523 19.000 0.149 0.000 1.206 111 A HN 0.860 nan 8.150 nan 0.000 0.435 112 A N 3.649 126.486 122.820 0.027 0.000 2.386 112 A HA 0.700 5.021 4.320 0.001 0.000 0.248 112 A C -2.407 175.106 177.584 -0.117 0.000 1.082 112 A CA -1.218 50.757 52.037 -0.104 0.000 0.789 112 A CB -0.492 18.493 19.000 -0.026 0.000 1.025 112 A HN 0.558 nan 8.150 nan 0.000 0.490 113 P HA 0.133 nan 4.420 nan 0.000 0.269 113 P C -0.309 176.968 177.300 -0.038 0.000 1.209 113 P CA 0.007 63.046 63.100 -0.102 0.000 0.776 113 P CB 0.719 32.213 31.700 -0.343 0.000 0.876 114 S N 2.061 117.780 115.700 0.031 0.000 2.438 114 S HA 0.493 4.964 4.470 0.001 0.000 0.293 114 S C -0.358 174.237 174.600 -0.010 0.000 1.141 114 S CA -0.672 57.531 58.200 0.004 0.000 1.080 114 S CB -0.263 62.951 63.200 0.023 0.000 0.978 114 S HN 0.338 nan 8.310 nan 0.000 0.479 115 V N 3.447 123.330 119.914 -0.052 0.000 2.628 115 V HA 0.880 5.000 4.120 0.001 0.000 0.306 115 V C -0.506 175.532 176.094 -0.094 0.000 1.045 115 V CA -0.232 62.023 62.300 -0.075 0.000 0.905 115 V CB 1.746 33.497 31.823 -0.120 0.000 0.997 115 V HN 0.799 nan 8.190 nan 0.000 0.436 116 T N 6.961 121.453 114.554 -0.104 0.000 2.879 116 T HA 0.613 4.963 4.350 0.001 0.000 0.290 116 T C -1.134 173.429 174.700 -0.227 0.000 0.993 116 T CA -0.215 61.767 62.100 -0.196 0.000 0.975 116 T CB 1.273 70.018 68.868 -0.206 0.000 0.981 116 T HN 0.891 nan 8.240 nan 0.000 0.439 117 L N 4.452 125.503 121.223 -0.287 0.000 2.319 117 L HA 0.688 5.028 4.340 0.001 0.000 0.281 117 L C -1.608 175.107 176.870 -0.257 0.000 1.005 117 L CA -0.761 53.978 54.840 -0.168 0.000 0.828 117 L CB 0.104 42.116 42.059 -0.078 0.000 1.227 117 L HN 0.512 nan 8.230 nan 0.000 0.415 118 F N 6.322 126.276 119.950 0.008 0.000 2.399 118 F HA 0.663 5.191 4.527 0.000 0.000 0.334 118 F C -1.720 174.046 175.800 -0.057 0.000 1.097 118 F CA -1.684 56.310 58.000 -0.010 0.000 1.076 118 F CB 0.774 39.762 39.000 -0.020 0.000 1.162 118 F HN 0.452 nan 8.300 nan 0.000 0.495 119 P HA 0.261 nan 4.420 nan 0.000 0.297 119 P C -2.692 174.469 177.300 -0.230 0.000 1.303 119 P CA -1.459 61.536 63.100 -0.175 0.000 0.753 119 P CB -0.202 31.469 31.700 -0.048 0.000 1.281 120 P HA 0.090 nan 4.420 nan 0.000 0.271 120 P C -0.231 176.989 177.300 -0.132 0.000 1.216 120 P CA 0.041 62.947 63.100 -0.324 0.000 0.771 120 P CB 0.011 31.419 31.700 -0.487 0.000 0.864 121 S N 1.265 116.916 115.700 -0.082 0.000 2.562 121 S HA 0.049 4.519 4.470 0.001 0.000 0.281 121 S C 1.219 175.812 174.600 -0.012 0.000 1.333 121 S CA -0.217 57.963 58.200 -0.033 0.000 1.052 121 S CB 0.109 63.284 63.200 -0.043 0.000 0.884 121 S HN 0.343 nan 8.310 nan 0.000 0.506 122 S N 2.262 117.974 115.700 0.020 0.000 2.407 122 S HA -0.204 4.267 4.470 0.001 0.000 0.235 122 S C 1.547 176.159 174.600 0.021 0.000 1.036 122 S CA 1.916 60.139 58.200 0.037 0.000 1.013 122 S CB -0.498 62.727 63.200 0.042 0.000 0.820 122 S HN 0.903 nan 8.310 nan 0.000 0.476 123 E N 0.566 120.768 120.200 0.004 0.000 2.250 123 E HA -0.023 4.327 4.350 0.001 0.000 0.192 123 E C 2.087 178.680 176.600 -0.011 0.000 0.986 123 E CA 0.390 56.789 56.400 -0.002 0.000 0.849 123 E CB -0.042 29.653 29.700 -0.008 0.000 0.797 123 E HN 0.598 nan 8.360 nan 0.000 0.482 124 E N 1.400 121.586 120.200 -0.024 0.000 2.072 124 E HA -0.130 4.220 4.350 0.001 0.000 0.190 124 E C 2.108 178.694 176.600 -0.023 0.000 0.982 124 E CA 0.457 56.836 56.400 -0.036 0.000 0.803 124 E CB 0.104 29.767 29.700 -0.062 0.000 0.755 124 E HN 0.201 nan 8.360 nan 0.000 0.453 125 L N 0.626 121.844 121.223 -0.009 0.000 2.046 125 L HA -0.224 4.117 4.340 0.001 0.000 0.208 125 L C 2.663 179.550 176.870 0.029 0.000 1.077 125 L CA 1.336 56.191 54.840 0.025 0.000 0.747 125 L CB -0.435 41.667 42.059 0.072 0.000 0.896 125 L HN 0.200 nan 8.230 nan 0.000 0.432 126 Q N -0.158 119.656 119.800 0.023 0.000 2.181 126 Q HA -0.155 4.185 4.340 0.001 0.000 0.205 126 Q C 1.818 177.824 176.000 0.010 0.000 0.980 126 Q CA 1.451 57.265 55.803 0.019 0.000 0.862 126 Q CB -0.196 28.551 28.738 0.015 0.000 0.905 126 Q HN 0.540 nan 8.270 nan 0.000 0.429 127 A N 0.610 123.431 122.820 0.002 0.000 2.411 127 A HA 0.049 4.370 4.320 0.001 0.000 0.251 127 A C 0.259 177.840 177.584 -0.004 0.000 1.317 127 A CA -0.171 51.863 52.037 -0.005 0.000 0.904 127 A CB -0.059 18.933 19.000 -0.014 0.000 0.993 127 A HN 0.361 nan 8.150 nan 0.000 0.504 128 N N -0.657 118.046 118.700 0.006 0.000 2.693 128 N HA -0.153 4.587 4.740 0.001 0.000 0.249 128 N C -0.326 175.185 175.510 0.001 0.000 1.119 128 N CA 1.506 54.563 53.050 0.011 0.000 0.717 128 N CB -0.908 37.585 38.487 0.010 0.000 1.071 128 N HN 0.740 nan 8.380 nan 0.000 0.555 129 K N -0.715 119.677 120.400 -0.013 0.000 2.395 129 K HA 0.859 5.180 4.320 0.001 0.000 0.245 129 K C -0.860 175.707 176.600 -0.056 0.000 1.017 129 K CA -0.499 55.768 56.287 -0.034 0.000 0.852 129 K CB 2.044 34.517 32.500 -0.046 0.000 1.311 129 K HN 0.090 nan 8.250 nan 0.000 0.452 130 A N 0.773 123.537 122.820 -0.093 0.000 2.488 130 A HA 0.597 4.918 4.320 0.001 0.000 0.298 130 A C -1.284 176.179 177.584 -0.202 0.000 1.044 130 A CA -0.570 51.361 52.037 -0.176 0.000 0.693 130 A CB 1.769 20.654 19.000 -0.192 0.000 1.272 130 A HN 0.480 nan 8.150 nan 0.000 0.402 131 T N 2.995 117.413 114.554 -0.228 0.000 2.879 131 T HA 0.511 4.862 4.350 0.001 0.000 0.290 131 T C -0.569 173.999 174.700 -0.220 0.000 0.993 131 T CA -0.334 61.657 62.100 -0.183 0.000 0.975 131 T CB 0.807 69.638 68.868 -0.063 0.000 0.981 131 T HN 0.508 nan 8.240 nan 0.000 0.439 132 L N 3.128 124.195 121.223 -0.259 0.000 2.276 132 L HA 0.610 4.951 4.340 0.001 0.000 0.286 132 L C -0.369 176.519 176.870 0.031 0.000 1.061 132 L CA -0.977 53.776 54.840 -0.145 0.000 0.807 132 L CB 1.062 43.038 42.059 -0.138 0.000 1.177 132 L HN 0.327 nan 8.230 nan 0.000 0.429 133 V N 2.702 122.689 119.914 0.121 0.000 2.357 133 V HA 0.217 4.338 4.120 0.001 0.000 0.284 133 V C -0.256 175.918 176.094 0.132 0.000 1.018 133 V CA -0.522 61.807 62.300 0.047 0.000 0.841 133 V CB 1.761 33.632 31.823 0.079 0.000 0.991 133 V HN 0.895 nan 8.190 nan 0.000 0.437 134 c N 7.873 126.514 118.600 0.068 0.000 2.293 134 c HA 0.720 5.290 4.570 0.001 0.000 0.323 134 c C -0.345 173.721 174.090 -0.041 0.000 1.240 134 c CA -0.518 55.827 56.329 0.027 0.000 1.497 134 c CB -0.860 41.620 42.510 -0.050 0.000 2.171 134 c HN 0.862 nan 8.230 nan 0.000 0.465 135 L N 7.018 128.238 121.223 -0.004 0.000 2.325 135 L HA 0.716 5.057 4.340 0.001 0.000 0.278 135 L C -0.347 176.543 176.870 0.033 0.000 1.023 135 L CA -0.568 54.290 54.840 0.029 0.000 0.811 135 L CB 1.522 43.640 42.059 0.098 0.000 1.249 135 L HN 0.516 nan 8.230 nan 0.000 0.431 136 I N 1.881 122.504 120.570 0.090 0.000 2.548 136 I HA 0.466 4.636 4.170 0.001 0.000 0.287 136 I C -0.548 175.755 176.117 0.310 0.000 1.103 136 I CA -0.203 61.179 61.300 0.137 0.000 1.049 136 I CB 2.024 40.071 38.000 0.078 0.000 1.232 136 I HN 0.676 nan 8.210 nan 0.000 0.429 137 S N 2.169 118.043 115.700 0.290 0.000 2.685 137 S HA 0.546 5.016 4.470 0.001 0.000 0.282 137 S C -0.477 174.255 174.600 0.220 0.000 1.159 137 S CA -0.744 57.586 58.200 0.217 0.000 0.833 137 S CB 2.125 65.386 63.200 0.101 0.000 1.151 137 S HN 0.683 nan 8.310 nan 0.000 0.485 138 D N -0.035 120.402 120.400 0.062 0.000 2.837 138 D HA -0.134 4.506 4.640 0.001 0.000 0.230 138 D C -0.376 176.004 176.300 0.134 0.000 1.152 138 D CA 1.487 55.521 54.000 0.056 0.000 0.736 138 D CB -1.747 39.088 40.800 0.058 0.000 1.084 138 D HN 0.584 nan 8.370 nan 0.000 0.429 139 F N -1.097 118.883 119.950 0.051 0.000 2.458 139 F HA 0.715 5.242 4.527 0.001 0.000 0.330 139 F C -0.460 175.494 175.800 0.255 0.000 1.082 139 F CA -1.327 56.675 58.000 0.003 0.000 0.995 139 F CB 1.409 40.249 39.000 -0.266 0.000 1.170 139 F HN -0.109 nan 8.300 nan 0.000 0.478 140 Y N 3.117 123.613 120.300 0.326 0.000 2.480 140 Y HA 0.477 5.027 4.550 0.001 0.000 0.329 140 Y C -2.955 173.172 175.900 0.379 0.000 1.127 140 Y CA -2.678 55.621 58.100 0.332 0.000 1.037 140 Y CB 2.343 40.934 38.460 0.218 0.000 1.320 140 Y HN 0.523 nan 8.280 nan 0.000 0.446 141 P HA 0.174 nan 4.420 nan 0.000 0.272 141 P C 0.028 177.116 177.300 -0.354 0.000 1.240 141 P CA -0.010 62.519 63.100 -0.952 0.000 0.791 141 P CB 0.889 32.212 31.700 -0.629 0.000 0.978 142 G N 0.142 108.459 108.800 -0.804 0.000 3.316 142 G HA2 0.438 4.399 3.960 0.001 0.000 0.255 142 G HA3 0.438 4.399 3.960 0.001 0.000 0.255 142 G C -0.069 174.692 174.900 -0.231 0.000 0.880 142 G CA -0.093 44.506 45.100 -0.835 0.000 1.956 142 G HN 0.705 nan 8.290 nan 0.000 0.634 143 A N 0.395 123.256 122.820 0.067 0.000 2.427 143 A HA 0.810 5.130 4.320 0.001 0.000 0.298 143 A C -0.599 177.016 177.584 0.051 0.000 1.036 143 A CA -0.517 51.543 52.037 0.038 0.000 0.701 143 A CB 1.879 20.832 19.000 -0.078 0.000 1.250 143 A HN 1.363 nan 8.150 nan 0.000 0.412 144 V N -0.968 118.942 119.914 -0.006 0.000 3.114 144 V HA 0.909 5.029 4.120 0.001 0.000 0.308 144 V C -0.484 175.576 176.094 -0.057 0.000 1.168 144 V CA -0.620 61.620 62.300 -0.101 0.000 1.015 144 V CB 1.516 33.158 31.823 -0.302 0.000 1.050 144 V HN 0.797 nan 8.190 nan 0.000 0.433 145 T N 2.123 116.637 114.554 -0.065 0.000 2.797 145 T HA 0.708 5.059 4.350 0.001 0.000 0.279 145 T C -0.518 174.144 174.700 -0.063 0.000 0.991 145 T CA -0.412 61.666 62.100 -0.037 0.000 0.979 145 T CB 1.565 70.417 68.868 -0.027 0.000 0.943 145 T HN 0.765 nan 8.240 nan 0.000 0.444 146 V N 2.513 122.406 119.914 -0.035 0.000 2.417 146 V HA 0.789 4.909 4.120 0.001 0.000 0.291 146 V C -0.067 175.993 176.094 -0.056 0.000 1.024 146 V CA -0.847 61.401 62.300 -0.088 0.000 0.861 146 V CB 1.369 33.167 31.823 -0.042 0.000 0.985 146 V HN 1.078 nan 8.190 nan 0.000 0.436 147 A N 4.719 127.444 122.820 -0.160 0.000 2.330 147 A HA 0.793 5.114 4.320 0.001 0.000 0.313 147 A C -1.449 176.045 177.584 -0.150 0.000 1.124 147 A CA -0.504 51.496 52.037 -0.062 0.000 0.774 147 A CB 0.721 19.698 19.000 -0.039 0.000 1.198 147 A HN 0.789 nan 8.150 nan 0.000 0.465 148 W N 1.677 122.998 121.300 0.036 0.000 2.496 148 W HA 0.645 5.305 4.660 0.001 0.000 0.327 148 W C 0.194 176.749 176.519 0.060 0.000 1.086 148 W CA -0.179 57.202 57.345 0.061 0.000 1.222 148 W CB 1.751 31.258 29.460 0.079 0.000 1.304 148 W HN 0.527 nan 8.180 nan 0.000 0.547 149 K N 1.971 122.555 120.400 0.306 0.000 2.482 149 K HA 0.693 5.014 4.320 0.001 0.000 0.251 149 K C -0.956 175.680 176.600 0.061 0.000 0.936 149 K CA -0.980 55.395 56.287 0.147 0.000 0.791 149 K CB 2.096 34.630 32.500 0.057 0.000 1.213 149 K HN 0.447 nan 8.250 nan 0.000 0.428 150 A N 3.484 126.223 122.820 -0.135 0.000 2.249 150 A HA 0.404 4.725 4.320 0.001 0.000 0.314 150 A C -0.005 177.382 177.584 -0.327 0.000 1.290 150 A CA -0.135 51.504 52.037 -0.663 0.000 0.893 150 A CB 0.079 18.566 19.000 -0.854 0.000 1.165 150 A HN 0.925 nan 8.150 nan 0.000 0.530 151 D N 1.648 121.869 120.400 -0.298 0.000 4.134 151 D HA -0.213 4.428 4.640 0.001 0.000 0.141 151 D C 1.115 177.380 176.300 -0.057 0.000 0.779 151 D CA 2.150 56.093 54.000 -0.094 0.000 1.126 151 D CB -1.071 39.729 40.800 -0.000 0.000 0.523 151 D HN 0.532 nan 8.370 nan 0.000 0.513 152 S N -0.636 115.050 115.700 -0.024 0.000 2.540 152 S HA 0.214 4.684 4.470 0.001 0.000 0.222 152 S C 0.284 174.885 174.600 0.002 0.000 1.008 152 S CA -0.042 58.152 58.200 -0.010 0.000 0.939 152 S CB 0.739 63.936 63.200 -0.005 0.000 0.865 152 S HN 0.277 nan 8.310 nan 0.000 0.499 153 S N 3.313 119.015 115.700 0.005 0.000 2.508 153 S HA 0.433 4.903 4.470 0.001 0.000 0.284 153 S C -2.675 171.946 174.600 0.036 0.000 1.192 153 S CA -1.304 56.910 58.200 0.023 0.000 1.070 153 S CB 0.953 64.174 63.200 0.036 0.000 1.004 153 S HN 0.050 nan 8.310 nan 0.000 0.493 154 P HA 0.063 nan 4.420 nan 0.000 0.261 154 P C -1.144 176.211 177.300 0.093 0.000 1.183 154 P CA 0.005 63.151 63.100 0.077 0.000 0.761 154 P CB 0.291 32.030 31.700 0.064 0.000 0.785 155 V N 5.367 125.364 119.914 0.139 0.000 2.398 155 V HA 0.252 4.372 4.120 0.001 0.000 0.286 155 V C 1.211 177.389 176.094 0.141 0.000 1.026 155 V CA 0.121 62.504 62.300 0.137 0.000 0.868 155 V CB 1.536 33.468 31.823 0.182 0.000 0.982 155 V HN 0.534 nan 8.190 nan 0.000 0.443 156 K N 2.677 123.132 120.400 0.092 0.000 2.450 156 K HA 0.452 4.772 4.320 0.001 0.000 0.206 156 K C 0.687 177.313 176.600 0.042 0.000 1.148 156 K CA 0.174 56.511 56.287 0.083 0.000 1.014 156 K CB 0.928 33.473 32.500 0.075 0.000 0.966 156 K HN 0.783 nan 8.250 nan 0.000 0.566 157 A N 0.428 123.263 122.820 0.025 0.000 2.366 157 A HA 0.513 4.834 4.320 0.001 0.000 0.272 157 A C 0.789 178.347 177.584 -0.044 0.000 1.135 157 A CA 0.437 52.474 52.037 0.001 0.000 0.804 157 A CB 0.035 19.042 19.000 0.011 0.000 1.064 157 A HN 0.438 nan 8.150 nan 0.000 0.499 158 G N 1.106 109.874 108.800 -0.052 0.000 2.137 158 G HA2 -0.120 3.840 3.960 0.001 0.000 0.237 158 G HA3 -0.120 3.840 3.960 0.001 0.000 0.237 158 G C 0.013 174.827 174.900 -0.144 0.000 1.002 158 G CA 0.100 45.145 45.100 -0.091 0.000 0.702 158 G HN 1.325 nan 8.290 nan 0.000 0.515 159 V N 0.883 120.731 119.914 -0.110 0.000 2.439 159 V HA 0.590 4.710 4.120 0.001 0.000 0.282 159 V C -0.080 176.016 176.094 0.003 0.000 1.039 159 V CA -0.609 61.621 62.300 -0.117 0.000 0.913 159 V CB 1.717 33.523 31.823 -0.028 0.000 0.983 159 V HN 0.300 nan 8.190 nan 0.000 0.460 160 E N 2.753 122.987 120.200 0.057 0.000 2.191 160 E HA 0.492 4.842 4.350 0.001 0.000 0.263 160 E C -0.799 175.941 176.600 0.234 0.000 0.881 160 E CA -0.399 56.075 56.400 0.123 0.000 0.757 160 E CB 2.201 31.951 29.700 0.083 0.000 1.147 160 E HN 0.615 nan 8.360 nan 0.000 0.414 161 T N 1.746 116.418 114.554 0.198 0.000 2.824 161 T HA 0.365 4.715 4.350 0.001 0.000 0.282 161 T C 0.254 175.060 174.700 0.176 0.000 0.993 161 T CA -0.699 61.528 62.100 0.211 0.000 0.967 161 T CB 1.358 70.338 68.868 0.187 0.000 0.960 161 T HN 0.490 nan 8.240 nan 0.000 0.441 162 T N 0.687 115.356 114.554 0.192 0.000 2.849 162 T HA 0.416 4.766 4.350 0.001 0.000 0.284 162 T C 0.388 175.180 174.700 0.153 0.000 1.004 162 T CA -0.568 61.631 62.100 0.165 0.000 1.021 162 T CB 0.631 69.608 68.868 0.181 0.000 1.013 162 T HN 0.375 nan 8.240 nan 0.000 0.527 163 T N 3.535 118.171 114.554 0.137 0.000 2.869 163 T HA 0.400 4.750 4.350 0.001 0.000 0.295 163 T C -2.326 172.477 174.700 0.172 0.000 0.987 163 T CA -0.761 61.423 62.100 0.140 0.000 1.109 163 T CB 0.505 69.443 68.868 0.116 0.000 0.932 163 T HN 0.528 nan 8.240 nan 0.000 0.518 164 P HA 0.132 nan 4.420 nan 0.000 0.260 164 P C -0.770 176.710 177.300 0.300 0.000 1.185 164 P CA -0.073 63.197 63.100 0.282 0.000 0.763 164 P CB 0.260 32.123 31.700 0.271 0.000 0.776 165 S N 2.325 118.168 115.700 0.238 0.000 2.638 165 S HA 0.568 5.038 4.470 0.001 0.000 0.302 165 S C -0.528 174.015 174.600 -0.096 0.000 1.096 165 S CA -1.156 57.123 58.200 0.132 0.000 0.953 165 S CB 1.843 65.084 63.200 0.068 0.000 1.107 165 S HN 0.163 nan 8.310 nan 0.000 0.503 166 K N 1.170 121.394 120.400 -0.293 0.000 2.174 166 K HA 0.328 4.648 4.320 0.001 0.000 0.275 166 K C -0.003 176.418 176.600 -0.298 0.000 1.015 166 K CA -0.446 55.498 56.287 -0.572 0.000 0.933 166 K CB 0.745 32.939 32.500 -0.510 0.000 1.025 166 K HN 0.598 nan 8.250 nan 0.000 0.463 167 Q N 0.228 119.853 119.800 -0.292 0.000 2.185 167 Q HA 0.091 4.431 4.340 0.001 0.000 0.225 167 Q C 1.352 177.275 176.000 -0.129 0.000 0.983 167 Q CA -0.414 55.293 55.803 -0.161 0.000 0.950 167 Q CB 1.056 29.714 28.738 -0.133 0.000 1.176 167 Q HN 0.779 nan 8.270 nan 0.000 0.510 168 S N 0.593 116.244 115.700 -0.083 0.000 2.359 168 S HA -0.172 4.298 4.470 0.001 0.000 0.224 168 S C 0.802 175.361 174.600 -0.069 0.000 1.035 168 S CA 1.238 59.399 58.200 -0.065 0.000 1.018 168 S CB -0.719 62.455 63.200 -0.043 0.000 0.876 168 S HN 0.769 nan 8.310 nan 0.000 0.448 169 N N 2.684 121.344 118.700 -0.067 0.000 2.453 169 N HA 0.052 4.792 4.740 0.001 0.000 0.253 169 N C -0.571 174.879 175.510 -0.099 0.000 1.252 169 N CA -0.228 52.782 53.050 -0.067 0.000 0.917 169 N CB -0.308 38.149 38.487 -0.051 0.000 1.117 169 N HN 0.199 nan 8.380 nan 0.000 0.442 170 N N 0.357 119.000 118.700 -0.094 0.000 2.484 170 N HA 0.076 4.816 4.740 0.001 0.000 0.245 170 N C -0.421 175.025 175.510 -0.107 0.000 1.184 170 N CA 0.110 53.088 53.050 -0.119 0.000 0.884 170 N CB 0.033 38.470 38.487 -0.084 0.000 1.182 170 N HN 0.551 nan 8.380 nan 0.000 0.493 171 K N -0.451 119.878 120.400 -0.118 0.000 2.416 171 K HA 0.428 4.748 4.320 0.001 0.000 0.244 171 K C -0.651 175.756 176.600 -0.320 0.000 1.044 171 K CA -0.515 55.751 56.287 -0.035 0.000 0.972 171 K CB 0.908 33.416 32.500 0.013 0.000 1.286 171 K HN -0.086 nan 8.250 nan 0.000 0.500 172 Y N -0.532 119.522 120.300 -0.410 0.000 2.587 172 Y HA 0.630 5.180 4.550 0.001 0.000 0.337 172 Y C -0.363 175.057 175.900 -0.799 0.000 1.065 172 Y CA -0.800 56.904 58.100 -0.659 0.000 1.126 172 Y CB 2.178 40.092 38.460 -0.910 0.000 1.279 172 Y HN 0.585 nan 8.280 nan 0.000 0.489 173 A N 0.734 123.397 122.820 -0.263 0.000 2.475 173 A HA 0.974 5.295 4.320 0.001 0.000 0.301 173 A C -1.502 176.222 177.584 0.232 0.000 1.059 173 A CA -0.170 51.882 52.037 0.025 0.000 0.710 173 A CB 1.365 20.380 19.000 0.026 0.000 1.288 173 A HN 1.038 nan 8.150 nan 0.000 0.408 174 A N 0.318 123.350 122.820 0.353 0.000 2.602 174 A HA 0.963 5.283 4.320 0.001 0.000 0.290 174 A C -0.377 177.316 177.584 0.181 0.000 1.114 174 A CA 0.138 52.343 52.037 0.281 0.000 0.683 174 A CB 1.132 20.341 19.000 0.348 0.000 1.281 174 A HN 2.438 nan 8.150 nan 0.000 0.416 175 S N -0.535 115.247 115.700 0.138 0.000 2.588 175 S HA 0.886 5.356 4.470 0.001 0.000 0.275 175 S C -0.709 173.921 174.600 0.051 0.000 1.130 175 S CA -0.182 58.043 58.200 0.041 0.000 0.855 175 S CB 1.610 64.814 63.200 0.007 0.000 1.116 175 S HN 1.978 nan 8.310 nan 0.000 0.472 176 S N 0.279 115.947 115.700 -0.054 0.000 2.536 176 S HA 0.716 5.186 4.470 0.001 0.000 0.271 176 S C -2.211 172.421 174.600 0.054 0.000 1.134 176 S CA -0.592 57.707 58.200 0.166 0.000 0.897 176 S CB 0.793 64.203 63.200 0.351 0.000 1.094 176 S HN 0.659 nan 8.310 nan 0.000 0.473 177 Y N 2.542 122.941 120.300 0.165 0.000 2.425 177 Y HA 0.657 5.207 4.550 0.000 0.000 0.344 177 Y C -0.461 175.191 175.900 -0.413 0.000 0.969 177 Y CA -0.955 57.114 58.100 -0.052 0.000 1.052 177 Y CB 1.717 40.141 38.460 -0.060 0.000 1.215 177 Y HN 0.557 nan 8.280 nan 0.000 0.451 178 L N 2.573 123.405 121.223 -0.652 0.000 2.305 178 L HA 0.601 4.941 4.340 0.001 0.000 0.284 178 L C -0.542 176.065 176.870 -0.438 0.000 1.013 178 L CA -0.072 54.266 54.840 -0.837 0.000 0.819 178 L CB 1.330 42.505 42.059 -1.473 0.000 1.227 178 L HN 0.547 nan 8.230 nan 0.000 0.417 179 S N 5.766 121.287 115.700 -0.299 0.000 2.499 179 S HA 0.742 5.213 4.470 0.001 0.000 0.279 179 S C -0.450 174.035 174.600 -0.193 0.000 1.219 179 S CA -0.424 57.652 58.200 -0.206 0.000 1.062 179 S CB 0.677 63.793 63.200 -0.141 0.000 0.978 179 S HN 0.530 nan 8.310 nan 0.000 0.489 180 L N 1.936 123.055 121.223 -0.173 0.000 2.350 180 L HA 0.568 4.909 4.340 0.001 0.000 0.260 180 L C 0.451 177.296 176.870 -0.042 0.000 1.015 180 L CA -0.977 53.798 54.840 -0.110 0.000 0.821 180 L CB 2.350 44.316 42.059 -0.154 0.000 1.370 180 L HN 0.644 nan 8.230 nan 0.000 0.416 181 T N -2.657 111.909 114.554 0.020 0.000 2.910 181 T HA 0.261 4.611 4.350 0.001 0.000 0.293 181 T C -2.028 172.734 174.700 0.103 0.000 1.015 181 T CA -1.645 60.482 62.100 0.046 0.000 1.094 181 T CB 1.318 70.220 68.868 0.056 0.000 0.968 181 T HN 0.319 nan 8.240 nan 0.000 0.521 182 P HA -0.114 nan 4.420 nan 0.000 0.218 182 P C 1.099 178.520 177.300 0.201 0.000 1.146 182 P CA 1.033 64.235 63.100 0.170 0.000 0.820 182 P CB 0.137 31.907 31.700 0.115 0.000 0.778 183 E N -0.727 119.559 120.200 0.144 0.000 2.051 183 E HA -0.124 4.227 4.350 0.001 0.000 0.189 183 E C 2.170 178.871 176.600 0.168 0.000 0.979 183 E CA 1.072 57.546 56.400 0.123 0.000 0.803 183 E CB -0.837 28.914 29.700 0.085 0.000 0.761 183 E HN 0.334 nan 8.360 nan 0.000 0.451 184 Q N -0.284 119.642 119.800 0.210 0.000 2.096 184 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 184 Q C 2.017 178.296 176.000 0.465 0.000 0.982 184 Q CA 1.497 57.497 55.803 0.328 0.000 0.850 184 Q CB -0.428 28.473 28.738 0.272 0.000 0.901 184 Q HN 0.489 nan 8.270 nan 0.000 0.422 185 W N 1.887 123.280 121.300 0.156 0.000 2.355 185 W HA -0.203 4.457 4.660 0.001 0.000 0.309 185 W C 1.305 177.961 176.519 0.228 0.000 1.206 185 W CA 1.193 58.622 57.345 0.141 0.000 1.284 185 W CB 0.003 29.456 29.460 -0.011 0.000 1.145 185 W HN 0.034 nan 8.180 nan 0.000 0.502 186 K N 0.310 120.681 120.400 -0.049 0.000 2.217 186 K HA -0.122 4.198 4.320 0.001 0.000 0.202 186 K C 2.110 178.629 176.600 -0.136 0.000 1.051 186 K CA 1.637 57.793 56.287 -0.218 0.000 0.952 186 K CB -0.247 32.228 32.500 -0.042 0.000 0.736 186 K HN 0.116 nan 8.250 nan 0.000 0.453 187 S N -0.202 115.492 115.700 -0.009 0.000 2.575 187 S HA 0.037 4.507 4.470 0.001 0.000 0.215 187 S C 0.493 175.002 174.600 -0.152 0.000 0.966 187 S CA -0.426 57.738 58.200 -0.060 0.000 0.911 187 S CB -0.085 63.091 63.200 -0.041 0.000 0.780 187 S HN 0.149 nan 8.310 nan 0.000 0.514 188 H N 0.714 119.748 119.070 -0.060 0.000 2.525 188 H HA 0.372 4.928 4.556 0.001 0.000 0.340 188 H C 0.778 176.008 175.328 -0.163 0.000 1.168 188 H CA -0.551 55.434 56.048 -0.106 0.000 1.247 188 H CB 1.788 31.457 29.762 -0.155 0.000 1.568 188 H HN 0.125 nan 8.280 nan 0.000 0.536 189 K N 0.868 121.250 120.400 -0.031 0.000 2.001 189 K HA -0.084 4.236 4.320 0.001 0.000 0.208 189 K C 0.306 176.869 176.600 -0.061 0.000 1.048 189 K CA 1.324 57.575 56.287 -0.061 0.000 0.932 189 K CB 0.258 32.732 32.500 -0.044 0.000 0.715 189 K HN 0.605 nan 8.250 nan 0.000 0.437 190 S N -2.556 113.114 115.700 -0.049 0.000 2.672 190 S HA 0.428 4.899 4.470 0.001 0.000 0.271 190 S C -1.554 173.047 174.600 0.002 0.000 1.171 190 S CA -1.077 57.148 58.200 0.041 0.000 0.817 190 S CB 0.975 64.208 63.200 0.055 0.000 1.150 190 S HN 0.107 nan 8.310 nan 0.000 0.478 191 Y N -0.094 120.341 120.300 0.225 0.000 2.433 191 Y HA 0.673 5.223 4.550 0.001 0.000 0.337 191 Y C -0.230 175.797 175.900 0.212 0.000 1.026 191 Y CA -0.403 57.851 58.100 0.258 0.000 1.037 191 Y CB 2.767 41.473 38.460 0.409 0.000 1.245 191 Y HN 0.818 nan 8.280 nan 0.000 0.443 192 S N 1.831 117.704 115.700 0.288 0.000 2.503 192 S HA 0.452 4.922 4.470 0.001 0.000 0.301 192 S C -1.232 173.329 174.600 -0.066 0.000 1.087 192 S CA -0.618 57.641 58.200 0.099 0.000 1.042 192 S CB 1.486 64.700 63.200 0.023 0.000 1.043 192 S HN 0.731 nan 8.310 nan 0.000 0.489 193 c N 3.849 122.265 118.600 -0.306 0.000 2.295 193 c HA 0.548 5.118 4.570 0.001 0.000 0.331 193 c C -0.576 173.253 174.090 -0.436 0.000 1.280 193 c CA -0.318 55.572 56.329 -0.732 0.000 1.746 193 c CB -0.470 41.538 42.510 -0.836 0.000 2.328 193 c HN 0.844 nan 8.230 nan 0.000 0.521 194 Q N 4.579 124.123 119.800 -0.427 0.000 2.327 194 Q HA 0.509 4.850 4.340 0.001 0.000 0.270 194 Q C -1.173 174.683 176.000 -0.240 0.000 1.022 194 Q CA -0.458 55.194 55.803 -0.253 0.000 0.773 194 Q CB 2.204 30.844 28.738 -0.164 0.000 1.251 194 Q HN 0.623 nan 8.270 nan 0.000 0.457 195 V N 2.779 122.571 119.914 -0.205 0.000 2.334 195 V HA 0.305 4.425 4.120 0.001 0.000 0.281 195 V C -0.005 176.008 176.094 -0.135 0.000 1.016 195 V CA -0.459 61.726 62.300 -0.192 0.000 0.832 195 V CB 1.494 33.178 31.823 -0.231 0.000 0.999 195 V HN 0.725 nan 8.190 nan 0.000 0.439 196 T N 4.760 119.252 114.554 -0.103 0.000 2.882 196 T HA 0.465 4.815 4.350 0.001 0.000 0.287 196 T C -0.518 174.167 174.700 -0.026 0.000 0.992 196 T CA -0.150 61.915 62.100 -0.058 0.000 1.076 196 T CB 0.420 69.257 68.868 -0.052 0.000 0.961 196 T HN 0.769 nan 8.240 nan 0.000 0.490 197 H N 2.392 121.388 119.070 -0.125 0.000 3.128 197 H HA 0.107 4.664 4.556 0.001 0.000 0.336 197 H C -0.585 174.702 175.328 -0.068 0.000 1.026 197 H CA -0.317 55.654 56.048 -0.127 0.000 1.376 197 H CB 0.931 30.582 29.762 -0.185 0.000 1.882 197 H HN 0.613 nan 8.280 nan 0.000 0.479 198 E N 3.473 123.393 120.200 -0.466 0.000 2.294 198 E HA -0.209 4.141 4.350 0.001 0.000 0.228 198 E C 0.985 177.521 176.600 -0.105 0.000 1.253 198 E CA 1.469 57.693 56.400 -0.293 0.000 0.716 198 E CB -1.769 27.740 29.700 -0.318 0.000 1.184 198 E HN 1.103 nan 8.360 nan 0.000 0.374 199 G N -1.167 107.586 108.800 -0.078 0.000 2.143 199 G HA2 -0.307 3.653 3.960 0.001 0.000 0.249 199 G HA3 -0.307 3.653 3.960 0.001 0.000 0.249 199 G C 0.164 175.055 174.900 -0.015 0.000 0.981 199 G CA 0.412 45.489 45.100 -0.040 0.000 0.665 199 G HN 0.420 nan 8.290 nan 0.000 0.528 200 S N -0.243 115.458 115.700 0.002 0.000 2.557 200 S HA 0.720 5.190 4.470 0.001 0.000 0.291 200 S C -0.137 174.463 174.600 -0.000 0.000 1.116 200 S CA -0.258 57.948 58.200 0.010 0.000 0.992 200 S CB 2.137 65.357 63.200 0.035 0.000 1.028 200 S HN 0.393 nan 8.310 nan 0.000 0.484 201 T N 2.549 117.090 114.554 -0.021 0.000 2.794 201 T HA 0.536 4.887 4.350 0.001 0.000 0.280 201 T C -0.485 174.184 174.700 -0.052 0.000 0.987 201 T CA -0.432 61.642 62.100 -0.043 0.000 0.993 201 T CB 1.107 69.946 68.868 -0.048 0.000 0.939 201 T HN 0.329 nan 8.240 nan 0.000 0.449 202 V N 3.538 123.407 119.914 -0.076 0.000 2.459 202 V HA 0.507 4.627 4.120 0.001 0.000 0.295 202 V C 0.082 176.113 176.094 -0.105 0.000 1.029 202 V CA -0.747 61.504 62.300 -0.082 0.000 0.874 202 V CB 1.583 33.351 31.823 -0.092 0.000 0.985 202 V HN 0.884 nan 8.190 nan 0.000 0.438 203 E N 4.645 124.791 120.200 -0.090 0.000 2.238 203 E HA 0.591 4.941 4.350 0.001 0.000 0.267 203 E C -1.358 175.187 176.600 -0.093 0.000 0.887 203 E CA -0.900 55.439 56.400 -0.103 0.000 0.769 203 E CB 1.755 31.407 29.700 -0.078 0.000 1.187 203 E HN 0.441 nan 8.360 nan 0.000 0.416 204 K N 2.072 122.406 120.400 -0.110 0.000 2.426 204 K HA 0.488 4.809 4.320 0.001 0.000 0.251 204 K C -1.291 175.279 176.600 -0.051 0.000 0.941 204 K CA -0.770 55.466 56.287 -0.084 0.000 0.808 204 K CB 2.287 34.720 32.500 -0.111 0.000 1.265 204 K HN 0.637 nan 8.250 nan 0.000 0.432 205 T N 0.399 114.952 114.554 -0.002 0.000 2.912 205 T HA 0.568 4.918 4.350 0.001 0.000 0.299 205 T C -0.434 174.333 174.700 0.111 0.000 1.052 205 T CA -0.800 61.340 62.100 0.066 0.000 0.996 205 T CB 1.778 70.680 68.868 0.056 0.000 1.070 205 T HN 0.390 nan 8.240 nan 0.000 0.465 206 V N -1.092 118.955 119.914 0.222 0.000 3.074 206 V HA 1.079 5.199 4.120 0.001 0.000 0.314 206 V C -0.799 175.544 176.094 0.414 0.000 1.117 206 V CA -1.388 61.088 62.300 0.294 0.000 1.014 206 V CB 1.505 33.517 31.823 0.315 0.000 1.057 206 V HN 1.256 nan 8.190 nan 0.000 0.438 207 A N 2.223 125.274 122.820 0.384 0.000 2.455 207 A HA 0.945 5.266 4.320 0.001 0.000 0.300 207 A C -3.024 174.615 177.584 0.091 0.000 1.040 207 A CA -1.710 50.427 52.037 0.167 0.000 0.697 207 A CB 1.357 20.398 19.000 0.068 0.000 1.265 207 A HN 0.793 nan 8.150 nan 0.000 0.407 208 P HA 0.101 nan 4.420 nan 0.000 0.264 208 P C 0.719 178.006 177.300 -0.021 0.000 1.173 208 P CA 0.608 63.477 63.100 -0.385 0.000 0.761 208 P CB 0.382 31.681 31.700 -0.668 0.000 0.794 209 T N 0.000 114.622 114.554 0.113 0.000 3.816 209 T HA 0.000 4.350 4.350 0.001 0.000 0.228 209 T CA 0.000 62.160 62.100 0.100 0.000 1.349 209 T CB 0.000 68.953 68.868 0.142 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658