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 3fxl_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAFLDKPKME KHNAQGQGNG LRYGLSSMQG WRVEMEDAHT AVIGLPSGLE DATA SEQUENCE SWSFFAVYDG HAGSQVAKYC CEHLLDHITN NQDFKGSAGA PSVENVKNGI DATA SEQUENCE RTGFLEIDEH MRVMSEKKHG ADRSGSTAVG VLISPQHTYF INCGDSRGLL DATA SEQUENCE CRNRKVHFFT QDHKPSNPLE KERIQNAGGS VMIQRVNGSL AVSRALGDFD DATA SEQUENCE YKCVHGKGPT EQLVSPEPEV HDIERSEEDD QFIILACDGI WDVMGNEELC DATA SEQUENCE DFVRSRLEVT DDLEKVCNEV VDTCLYKGSR DNMSVILICF PNAPKVSPEA DATA SEQUENCE VKKEAELDKY LECRVEEIIK XXXXGVPDLV HVMRTLASEN IPSLPPGGEL DATA SEQUENCE ASKRNVIEAV YNRLNPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.824 174.900 -0.127 0.000 0.946 2 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 3 A N 1.744 124.463 122.820 -0.169 0.000 2.520 3 A HA 0.881 5.204 4.320 0.006 0.000 0.298 3 A C -1.462 176.028 177.584 -0.155 0.000 1.051 3 A CA -0.705 51.267 52.037 -0.109 0.000 0.690 3 A CB 1.426 20.422 19.000 -0.006 0.000 1.281 3 A HN 0.600 nan 8.150 nan 0.000 0.402 4 F N 1.181 121.178 119.950 0.079 0.000 2.399 4 F HA 0.570 5.101 4.527 0.006 0.000 0.328 4 F C 0.544 176.446 175.800 0.170 0.000 1.084 4 F CA -0.712 57.371 58.000 0.139 0.000 1.053 4 F CB 1.063 40.134 39.000 0.117 0.000 1.209 4 F HN 0.387 nan 8.300 nan 0.000 0.502 5 L N 1.789 123.283 121.223 0.453 0.000 2.479 5 L HA 0.009 4.352 4.340 0.006 0.000 0.270 5 L C 1.179 178.276 176.870 0.377 0.000 1.236 5 L CA 0.562 55.590 54.840 0.312 0.000 0.823 5 L CB 0.108 42.292 42.059 0.208 0.000 1.098 5 L HN 0.561 nan 8.230 nan 0.000 0.500 6 D N 0.022 120.566 120.400 0.240 0.000 2.149 6 D HA -0.009 4.635 4.640 0.006 0.000 0.201 6 D C 0.083 176.545 176.300 0.269 0.000 0.972 6 D CA 1.526 55.673 54.000 0.245 0.000 0.835 6 D CB 0.222 41.105 40.800 0.139 0.000 0.966 6 D HN 0.370 nan 8.370 nan 0.000 0.476 7 K N -0.175 120.243 120.400 0.030 0.000 2.426 7 K HA 0.396 4.720 4.320 0.006 0.000 0.251 7 K C -2.661 173.621 176.600 -0.531 0.000 0.941 7 K CA -1.924 54.190 56.287 -0.288 0.000 0.808 7 K CB 2.770 35.184 32.500 -0.144 0.000 1.265 7 K HN -0.165 nan 8.250 nan 0.000 0.432 8 P HA 0.085 nan 4.420 nan 0.000 0.276 8 P C -1.161 175.919 177.300 -0.367 0.000 1.230 8 P CA -0.305 62.297 63.100 -0.830 0.000 0.776 8 P CB 0.595 31.564 31.700 -1.219 0.000 0.888 9 K N 4.030 124.307 120.400 -0.206 0.000 2.228 9 K HA 0.115 4.439 4.320 0.006 0.000 0.284 9 K C 1.413 177.957 176.600 -0.093 0.000 1.088 9 K CA -0.053 56.174 56.287 -0.100 0.000 0.941 9 K CB 0.125 32.608 32.500 -0.029 0.000 1.158 9 K HN 0.503 nan 8.250 nan 0.000 0.438 10 M N 0.540 120.080 119.600 -0.100 0.000 2.563 10 M HA 0.118 4.602 4.480 0.006 0.000 0.231 10 M C 0.120 176.401 176.300 -0.032 0.000 1.136 10 M CA 0.631 55.881 55.300 -0.084 0.000 1.026 10 M CB -0.241 32.306 32.600 -0.088 0.000 1.597 10 M HN 0.301 nan 8.290 nan 0.000 0.495 11 E N 2.983 123.181 120.200 -0.003 0.000 2.384 11 E HA 0.102 4.456 4.350 0.006 0.000 0.266 11 E C -0.669 175.964 176.600 0.055 0.000 1.012 11 E CA 0.097 56.504 56.400 0.012 0.000 0.901 11 E CB 0.810 30.526 29.700 0.026 0.000 0.967 11 E HN 0.163 nan 8.360 nan 0.000 0.435 12 K N 3.029 123.425 120.400 -0.007 0.000 2.156 12 K HA 0.309 4.633 4.320 0.006 0.000 0.271 12 K C -0.897 175.666 176.600 -0.061 0.000 0.995 12 K CA -0.616 55.684 56.287 0.021 0.000 0.890 12 K CB 0.989 33.481 32.500 -0.013 0.000 1.073 12 K HN 0.450 nan 8.250 nan 0.000 0.454 13 H N 0.847 119.928 119.070 0.018 0.000 2.539 13 H HA 0.398 4.957 4.556 0.006 0.000 0.332 13 H C -0.254 175.090 175.328 0.027 0.000 1.031 13 H CA -0.403 55.670 56.048 0.041 0.000 1.206 13 H CB 0.937 30.747 29.762 0.080 0.000 1.446 13 H HN 0.399 nan 8.280 nan 0.000 0.496 14 N N 1.264 120.013 118.700 0.082 0.000 2.381 14 N HA 0.799 5.543 4.740 0.006 0.000 0.294 14 N C -0.974 174.575 175.510 0.064 0.000 1.216 14 N CA -0.735 52.338 53.050 0.039 0.000 0.803 14 N CB 2.788 41.271 38.487 -0.007 0.000 1.372 14 N HN 0.610 nan 8.380 nan 0.000 0.500 15 A N 0.263 123.115 122.820 0.053 0.000 2.609 15 A HA 0.676 5.000 4.320 0.006 0.000 0.291 15 A C -1.671 175.895 177.584 -0.031 0.000 1.096 15 A CA -0.589 51.496 52.037 0.081 0.000 0.684 15 A CB 1.970 21.105 19.000 0.225 0.000 1.282 15 A HN 0.713 nan 8.150 nan 0.000 0.412 16 Q N -0.349 119.331 119.800 -0.200 0.000 2.633 16 Q HA 0.736 5.080 4.340 0.006 0.000 0.289 16 Q C -0.407 175.115 176.000 -0.798 0.000 0.940 16 Q CA -0.575 54.839 55.803 -0.649 0.000 0.785 16 Q CB 1.556 30.079 28.738 -0.357 0.000 1.467 16 Q HN 2.110 nan 8.270 nan 0.000 0.401 17 G N 0.051 108.167 108.800 -1.139 0.000 2.488 17 G HA2 0.527 4.491 3.960 0.006 0.000 0.301 17 G HA3 0.527 4.491 3.960 0.006 0.000 0.301 17 G C -2.079 172.705 174.900 -0.193 0.000 1.339 17 G CA -0.509 44.323 45.100 -0.446 0.000 0.803 17 G HN 0.550 nan 8.290 nan 0.000 0.482 18 Q N -1.070 118.760 119.800 0.050 0.000 2.438 18 Q HA 0.555 4.898 4.340 0.006 0.000 0.272 18 Q C -0.852 175.215 176.000 0.110 0.000 0.994 18 Q CA -0.237 55.606 55.803 0.067 0.000 0.887 18 Q CB 2.405 31.145 28.738 0.003 0.000 1.432 18 Q HN 2.049 nan 8.270 nan 0.000 0.392 19 G N 1.958 110.827 108.800 0.115 0.000 2.352 19 G HA2 0.173 4.136 3.960 0.006 0.000 0.303 19 G HA3 0.173 4.136 3.960 0.006 0.000 0.303 19 G C -0.840 174.129 174.900 0.115 0.000 1.593 19 G CA -0.391 44.773 45.100 0.108 0.000 0.963 19 G HN 0.649 nan 8.290 nan 0.000 0.685 20 N N -0.976 117.783 118.700 0.097 0.000 2.776 20 N HA -0.146 4.598 4.740 0.006 0.000 0.249 20 N C 1.671 177.235 175.510 0.090 0.000 1.111 20 N CA 2.891 55.999 53.050 0.096 0.000 0.711 20 N CB -1.152 37.405 38.487 0.118 0.000 1.065 20 N HN 2.563 nan 8.380 nan 0.000 0.556 21 G N -1.566 107.281 108.800 0.078 0.000 2.184 21 G HA2 -0.328 3.636 3.960 0.006 0.000 0.264 21 G HA3 -0.328 3.636 3.960 0.006 0.000 0.264 21 G C 0.078 175.017 174.900 0.065 0.000 0.975 21 G CA 0.833 45.979 45.100 0.076 0.000 0.642 21 G HN 0.452 nan 8.290 nan 0.000 0.536 22 L N -0.643 120.611 121.223 0.052 0.000 2.352 22 L HA 0.824 5.167 4.340 0.006 0.000 0.269 22 L C 0.749 177.629 176.870 0.016 0.000 1.034 22 L CA -1.123 53.709 54.840 -0.012 0.000 0.806 22 L CB 1.443 43.502 42.059 -0.001 0.000 1.244 22 L HN 0.090 nan 8.230 nan 0.000 0.447 23 R N 1.043 121.521 120.500 -0.037 0.000 2.686 23 R HA 0.558 4.901 4.340 0.006 0.000 0.283 23 R C -1.699 174.582 176.300 -0.032 0.000 0.978 23 R CA -0.824 55.258 56.100 -0.031 0.000 0.897 23 R CB 2.326 32.588 30.300 -0.064 0.000 1.192 23 R HN 0.557 nan 8.270 nan 0.000 0.457 24 Y N -1.423 118.810 120.300 -0.111 0.000 2.524 24 Y HA 0.850 5.404 4.550 0.005 0.000 0.347 24 Y C -0.645 175.196 175.900 -0.098 0.000 1.005 24 Y CA -1.161 56.836 58.100 -0.172 0.000 1.025 24 Y CB 2.001 40.316 38.460 -0.243 0.000 1.275 24 Y HN 0.675 nan 8.280 nan 0.000 0.460 25 G N 2.408 111.183 108.800 -0.041 0.000 2.533 25 G HA2 0.698 4.661 3.960 0.006 0.000 0.304 25 G HA3 0.698 4.661 3.960 0.006 0.000 0.304 25 G C -2.000 172.932 174.900 0.053 0.000 1.263 25 G CA -1.107 43.952 45.100 -0.068 0.000 0.964 25 G HN 1.083 nan 8.290 nan 0.000 0.479 26 L N -1.432 119.807 121.223 0.026 0.000 2.415 26 L HA 0.959 5.302 4.340 0.006 0.000 0.256 26 L C -0.407 176.428 176.870 -0.058 0.000 1.010 26 L CA -1.124 53.698 54.840 -0.030 0.000 0.826 26 L CB 2.027 44.037 42.059 -0.081 0.000 1.405 26 L HN 0.523 nan 8.230 nan 0.000 0.410 27 S N 0.137 115.792 115.700 -0.075 0.000 2.575 27 S HA 0.882 5.356 4.470 0.006 0.000 0.278 27 S C -1.108 173.472 174.600 -0.032 0.000 1.139 27 S CA -0.004 58.172 58.200 -0.040 0.000 0.954 27 S CB 1.279 64.459 63.200 -0.033 0.000 1.054 27 S HN 1.246 nan 8.310 nan 0.000 0.483 28 S N 4.172 119.890 115.700 0.031 0.000 2.536 28 S HA 0.837 5.311 4.470 0.006 0.000 0.287 28 S C -0.748 173.906 174.600 0.091 0.000 1.101 28 S CA -0.792 57.444 58.200 0.060 0.000 0.950 28 S CB 1.672 64.939 63.200 0.112 0.000 1.056 28 S HN 0.816 nan 8.310 nan 0.000 0.481 29 M N 2.454 122.086 119.600 0.055 0.000 2.371 29 M HA 0.334 4.817 4.480 0.006 0.000 0.287 29 M C 0.393 176.712 176.300 0.032 0.000 1.149 29 M CA -0.482 54.848 55.300 0.050 0.000 0.929 29 M CB 2.219 34.823 32.600 0.007 0.000 1.683 29 M HN 0.999 nan 8.290 nan 0.000 0.470 30 Q N 3.200 123.018 119.800 0.030 0.000 2.079 30 Q HA 0.161 4.504 4.340 0.006 0.000 0.200 30 Q C 0.895 176.920 176.000 0.042 0.000 0.974 30 Q CA 2.062 57.884 55.803 0.031 0.000 0.840 30 Q CB 0.067 28.820 28.738 0.024 0.000 0.898 30 Q HN 1.082 nan 8.270 nan 0.000 0.430 31 G N -0.367 108.428 108.800 -0.007 0.000 2.547 31 G HA2 -0.356 3.607 3.960 0.006 0.000 0.271 31 G HA3 -0.356 3.607 3.960 0.006 0.000 0.271 31 G C -0.043 174.844 174.900 -0.021 0.000 1.209 31 G CA 0.195 45.267 45.100 -0.047 0.000 0.959 31 G HN 0.566 nan 8.290 nan 0.000 0.563 32 W N 1.854 123.203 121.300 0.082 0.000 2.699 32 W HA 0.253 4.916 4.660 0.006 0.000 0.249 32 W C 1.842 178.540 176.519 0.299 0.000 1.280 32 W CA 0.457 57.890 57.345 0.146 0.000 1.345 32 W CB 0.111 29.606 29.460 0.057 0.000 1.128 32 W HN 0.212 nan 8.180 nan 0.000 0.642 33 R N 0.425 121.176 120.500 0.419 0.000 2.490 33 R HA 0.097 4.441 4.340 0.006 0.000 0.278 33 R C 1.091 177.493 176.300 0.170 0.000 1.069 33 R CA -0.209 56.057 56.100 0.276 0.000 1.080 33 R CB 0.541 30.942 30.300 0.167 0.000 1.030 33 R HN -0.061 nan 8.270 nan 0.000 0.491 34 V N 1.251 121.233 119.914 0.113 0.000 2.343 34 V HA -0.186 3.937 4.120 0.006 0.000 0.247 34 V C 0.927 177.054 176.094 0.054 0.000 1.051 34 V CA 1.867 64.213 62.300 0.077 0.000 1.036 34 V CB -0.259 31.594 31.823 0.049 0.000 0.654 34 V HN 0.570 nan 8.190 nan 0.000 0.451 35 E N -0.912 119.314 120.200 0.044 0.000 2.264 35 E HA 0.502 4.856 4.350 0.006 0.000 0.260 35 E C -0.676 175.945 176.600 0.034 0.000 0.961 35 E CA -1.016 55.403 56.400 0.032 0.000 0.834 35 E CB 1.519 31.233 29.700 0.022 0.000 1.230 35 E HN 0.090 nan 8.360 nan 0.000 0.412 36 M N 1.415 121.025 119.600 0.016 0.000 2.066 36 M HA 0.193 4.676 4.480 0.006 0.000 0.340 36 M C -0.299 176.008 176.300 0.011 0.000 1.053 36 M CA 0.238 55.544 55.300 0.010 0.000 0.983 36 M CB 0.506 33.089 32.600 -0.028 0.000 1.520 36 M HN 0.414 nan 8.290 nan 0.000 0.428 37 E N 1.335 121.554 120.200 0.032 0.000 2.583 37 E HA 0.141 4.494 4.350 0.006 0.000 0.213 37 E C -0.722 175.911 176.600 0.054 0.000 0.989 37 E CA -0.160 56.260 56.400 0.033 0.000 0.991 37 E CB 0.640 30.363 29.700 0.037 0.000 1.040 37 E HN 0.641 nan 8.360 nan 0.000 0.481 38 D N 1.247 121.690 120.400 0.071 0.000 2.345 38 D HA 0.400 5.043 4.640 0.006 0.000 0.247 38 D C -0.351 176.016 176.300 0.111 0.000 1.108 38 D CA 0.219 54.287 54.000 0.112 0.000 0.894 38 D CB 1.393 42.265 40.800 0.121 0.000 1.203 38 D HN 0.116 nan 8.370 nan 0.000 0.430 39 A N 2.020 124.946 122.820 0.177 0.000 2.569 39 A HA 0.773 5.096 4.320 0.006 0.000 0.290 39 A C -1.091 176.689 177.584 0.327 0.000 1.136 39 A CA -0.754 51.357 52.037 0.123 0.000 0.710 39 A CB 1.719 20.731 19.000 0.022 0.000 1.303 39 A HN 0.771 nan 8.150 nan 0.000 0.413 40 H N -1.358 117.880 119.070 0.280 0.000 2.990 40 H HA 0.818 5.377 4.556 0.006 0.000 0.343 40 H C -1.606 173.878 175.328 0.260 0.000 1.270 40 H CA -0.648 55.557 56.048 0.262 0.000 1.118 40 H CB 1.363 31.195 29.762 0.116 0.000 1.861 40 H HN 0.526 nan 8.280 nan 0.000 0.544 41 T N 0.586 115.336 114.554 0.326 0.000 2.912 41 T HA 0.698 5.052 4.350 0.006 0.000 0.299 41 T C -0.966 173.754 174.700 0.034 0.000 1.052 41 T CA -0.399 61.811 62.100 0.184 0.000 0.996 41 T CB 1.570 70.591 68.868 0.256 0.000 1.070 41 T HN 0.867 nan 8.240 nan 0.000 0.465 42 A N 2.115 124.912 122.820 -0.039 0.000 2.547 42 A HA 0.704 5.028 4.320 0.006 0.000 0.279 42 A C -1.193 176.178 177.584 -0.356 0.000 1.088 42 A CA -0.660 51.181 52.037 -0.326 0.000 0.796 42 A CB 1.088 19.948 19.000 -0.235 0.000 1.308 42 A HN 0.840 nan 8.150 nan 0.000 0.415 43 V N 4.604 124.194 119.914 -0.541 0.000 2.577 43 V HA 0.666 4.789 4.120 0.006 0.000 0.303 43 V C -1.193 174.703 176.094 -0.329 0.000 1.042 43 V CA -0.664 61.476 62.300 -0.266 0.000 0.872 43 V CB 1.418 33.178 31.823 -0.106 0.000 0.998 43 V HN 0.709 nan 8.190 nan 0.000 0.423 44 I N 6.858 127.377 120.570 -0.084 0.000 2.321 44 I HA 0.720 4.893 4.170 0.006 0.000 0.291 44 I C 0.674 176.831 176.117 0.067 0.000 0.998 44 I CA 0.157 61.477 61.300 0.033 0.000 1.227 44 I CB 1.307 39.420 38.000 0.189 0.000 1.368 44 I HN 1.048 nan 8.210 nan 0.000 0.466 45 G N 6.770 115.625 108.800 0.091 0.000 3.439 45 G HA2 -0.128 3.836 3.960 0.006 0.000 0.684 45 G HA3 -0.128 3.836 3.960 0.006 0.000 0.684 45 G C -1.098 173.843 174.900 0.069 0.000 1.005 45 G CA -0.955 44.208 45.100 0.104 0.000 0.837 45 G HN 0.497 nan 8.290 nan 0.000 0.470 46 L N 4.604 125.877 121.223 0.084 0.000 2.334 46 L HA 0.572 4.915 4.340 0.006 0.000 0.276 46 L C -1.385 175.470 176.870 -0.025 0.000 1.014 46 L CA -2.335 52.510 54.840 0.009 0.000 0.815 46 L CB 1.936 43.986 42.059 -0.015 0.000 1.268 46 L HN 0.367 nan 8.230 nan 0.000 0.428 47 P HA -0.064 nan 4.420 nan 0.000 0.271 47 P C 0.092 177.342 177.300 -0.084 0.000 1.228 47 P CA 0.114 63.175 63.100 -0.066 0.000 0.797 47 P CB 0.313 31.962 31.700 -0.085 0.000 0.914 48 S N -0.865 114.796 115.700 -0.065 0.000 3.614 48 S HA -0.109 4.365 4.470 0.006 0.000 0.360 48 S C 1.030 175.591 174.600 -0.065 0.000 1.023 48 S CA 1.176 59.336 58.200 -0.066 0.000 1.114 48 S CB -2.386 60.763 63.200 -0.086 0.000 0.907 48 S HN 1.192 nan 8.310 nan 0.000 0.470 49 G N -0.563 108.215 108.800 -0.037 0.000 2.132 49 G HA2 -0.257 3.706 3.960 0.006 0.000 0.228 49 G HA3 -0.257 3.706 3.960 0.006 0.000 0.228 49 G C 0.053 174.941 174.900 -0.020 0.000 1.000 49 G CA 0.133 45.224 45.100 -0.015 0.000 0.693 49 G HN 0.797 nan 8.290 nan 0.000 0.515 50 L N 0.325 121.525 121.223 -0.038 0.000 3.154 50 L HA 0.337 4.680 4.340 0.006 0.000 0.266 50 L C 1.773 178.770 176.870 0.211 0.000 1.300 50 L CA -0.053 54.785 54.840 -0.004 0.000 1.028 50 L CB 0.457 42.319 42.059 -0.330 0.000 1.412 50 L HN 0.341 nan 8.230 nan 0.000 0.564 51 E N 1.343 121.647 120.200 0.174 0.000 2.097 51 E HA -0.256 4.097 4.350 0.006 0.000 0.196 51 E C 1.746 178.475 176.600 0.216 0.000 1.000 51 E CA 1.924 58.419 56.400 0.158 0.000 0.804 51 E CB 0.276 30.047 29.700 0.119 0.000 0.740 51 E HN 0.551 nan 8.360 nan 0.000 0.454 52 S N -0.992 114.886 115.700 0.295 0.000 2.671 52 S HA 0.037 4.511 4.470 0.006 0.000 0.220 52 S C 0.300 175.061 174.600 0.269 0.000 0.951 52 S CA -0.648 57.697 58.200 0.243 0.000 0.932 52 S CB -0.157 63.151 63.200 0.181 0.000 0.777 52 S HN 0.224 nan 8.310 nan 0.000 0.508 53 W N 1.403 122.765 121.300 0.103 0.000 2.516 53 W HA 0.613 5.275 4.660 0.004 0.000 0.343 53 W C -0.347 176.228 176.519 0.094 0.000 1.094 53 W CA -0.724 56.697 57.345 0.126 0.000 1.250 53 W CB 2.160 31.698 29.460 0.130 0.000 1.308 53 W HN 0.130 nan 8.180 nan 0.000 0.588 54 S N 1.503 117.392 115.700 0.315 0.000 2.599 54 S HA 0.651 5.125 4.470 0.006 0.000 0.287 54 S C -1.672 173.006 174.600 0.131 0.000 1.105 54 S CA -0.549 57.728 58.200 0.127 0.000 0.899 54 S CB 2.507 65.795 63.200 0.146 0.000 1.100 54 S HN 0.273 nan 8.310 nan 0.000 0.482 55 F N 1.902 121.577 119.950 -0.458 0.000 2.574 55 F HA 0.739 5.269 4.527 0.006 0.000 0.313 55 F C -2.271 173.064 175.800 -0.775 0.000 1.130 55 F CA -1.176 56.609 58.000 -0.359 0.000 0.936 55 F CB 0.863 39.768 39.000 -0.159 0.000 1.219 55 F HN 0.528 nan 8.300 nan 0.000 0.445 56 F N 4.276 123.775 119.950 -0.752 0.000 2.556 56 F HA 0.855 5.385 4.527 0.006 0.000 0.314 56 F C -0.327 174.975 175.800 -0.830 0.000 1.106 56 F CA -0.834 56.771 58.000 -0.658 0.000 0.911 56 F CB 2.166 40.935 39.000 -0.386 0.000 1.190 56 F HN 0.691 nan 8.300 nan 0.000 0.448 57 A N 1.740 124.293 122.820 -0.446 0.000 2.566 57 A HA 0.802 5.126 4.320 0.006 0.000 0.297 57 A C -2.050 175.305 177.584 -0.383 0.000 1.059 57 A CA -0.721 51.031 52.037 -0.475 0.000 0.691 57 A CB 1.486 20.120 19.000 -0.610 0.000 1.282 57 A HN 0.507 nan 8.150 nan 0.000 0.401 58 V N 2.275 121.956 119.914 -0.389 0.000 2.448 58 V HA 0.523 4.646 4.120 0.006 0.000 0.295 58 V C -1.392 174.466 176.094 -0.394 0.000 1.025 58 V CA -0.335 61.831 62.300 -0.223 0.000 0.859 58 V CB 1.152 32.977 31.823 0.002 0.000 0.988 58 V HN 0.742 nan 8.190 nan 0.000 0.431 59 Y N 2.022 122.397 120.300 0.125 0.000 2.328 59 Y HA 0.503 5.056 4.550 0.006 0.000 0.336 59 Y C 0.021 175.976 175.900 0.091 0.000 0.960 59 Y CA -0.997 57.163 58.100 0.100 0.000 1.134 59 Y CB 1.428 39.919 38.460 0.053 0.000 1.166 59 Y HN 0.532 nan 8.280 nan 0.000 0.464 60 D N 2.956 123.488 120.400 0.221 0.000 2.443 60 D HA 0.254 4.898 4.640 0.006 0.000 0.221 60 D C 0.173 176.553 176.300 0.134 0.000 1.097 60 D CA -0.186 53.919 54.000 0.176 0.000 0.865 60 D CB 0.793 41.703 40.800 0.183 0.000 1.034 60 D HN 0.808 nan 8.370 nan 0.000 0.511 61 G N 2.596 111.442 108.800 0.077 0.000 2.432 61 G HA2 0.432 4.396 3.960 0.006 0.000 0.257 61 G HA3 0.432 4.396 3.960 0.006 0.000 0.257 61 G C -0.481 174.424 174.900 0.009 0.000 1.238 61 G CA -0.328 44.750 45.100 -0.036 0.000 0.838 61 G HN 0.704 nan 8.290 nan 0.000 0.547 62 H N -0.916 118.168 119.070 0.022 0.000 2.690 62 H HA 0.632 5.192 4.556 0.006 0.000 0.368 62 H C 0.384 175.714 175.328 0.004 0.000 1.150 62 H CA -0.681 55.374 56.048 0.011 0.000 1.174 62 H CB 1.618 31.381 29.762 0.002 0.000 1.684 62 H HN 1.202 nan 8.280 nan 0.000 0.538 63 A N 1.119 124.024 122.820 0.141 0.000 2.745 63 A HA 0.221 4.544 4.320 0.006 0.000 0.296 63 A C 1.003 178.609 177.584 0.037 0.000 1.500 63 A CA 1.365 53.453 52.037 0.085 0.000 0.766 63 A CB -2.166 16.903 19.000 0.115 0.000 1.030 63 A HN 2.395 nan 8.150 nan 0.000 0.489 64 G N -3.001 105.811 108.800 0.020 0.000 2.406 64 G HA2 0.450 4.414 3.960 0.006 0.000 0.680 64 G HA3 0.450 4.414 3.960 0.006 0.000 0.680 64 G C 0.348 175.236 174.900 -0.020 0.000 1.338 64 G CA 0.414 45.515 45.100 0.001 0.000 0.941 64 G HN 1.895 nan 8.290 nan 0.000 0.633 65 S N -0.900 114.790 115.700 -0.017 0.000 2.539 65 S HA 0.146 4.620 4.470 0.006 0.000 0.221 65 S C 1.723 176.304 174.600 -0.032 0.000 0.987 65 S CA 0.975 59.160 58.200 -0.024 0.000 0.929 65 S CB 0.591 63.782 63.200 -0.015 0.000 0.832 65 S HN 0.644 nan 8.310 nan 0.000 0.492 66 Q N 1.939 121.723 119.800 -0.025 0.000 2.029 66 Q HA -0.099 4.244 4.340 0.006 0.000 0.209 66 Q C 2.161 178.151 176.000 -0.017 0.000 0.999 66 Q CA 2.409 58.202 55.803 -0.017 0.000 0.857 66 Q CB -0.885 27.844 28.738 -0.016 0.000 0.926 66 Q HN 0.479 nan 8.270 nan 0.000 0.415 67 V N 0.298 120.183 119.914 -0.048 0.000 2.307 67 V HA -0.277 3.847 4.120 0.006 0.000 0.245 67 V C 2.123 178.171 176.094 -0.077 0.000 1.045 67 V CA 1.730 63.995 62.300 -0.059 0.000 1.024 67 V CB -1.168 30.578 31.823 -0.127 0.000 0.651 67 V HN 0.483 nan 8.190 nan 0.000 0.449 68 A N -0.146 122.616 122.820 -0.095 0.000 1.883 68 A HA -0.267 4.056 4.320 0.006 0.000 0.217 68 A C 2.286 179.736 177.584 -0.223 0.000 1.186 68 A CA 2.170 54.134 52.037 -0.122 0.000 0.624 68 A CB -0.474 18.515 19.000 -0.018 0.000 0.822 68 A HN 0.546 nan 8.150 nan 0.000 0.444 69 K N -1.998 118.328 120.400 -0.123 0.000 2.097 69 K HA -0.136 4.187 4.320 0.006 0.000 0.205 69 K C 1.956 178.492 176.600 -0.107 0.000 1.050 69 K CA 1.559 57.773 56.287 -0.121 0.000 0.938 69 K CB -0.330 32.137 32.500 -0.054 0.000 0.718 69 K HN 0.605 nan 8.250 nan 0.000 0.442 70 Y N 1.076 121.287 120.300 -0.149 0.000 2.163 70 Y HA -0.299 4.254 4.550 0.006 0.000 0.288 70 Y C 2.251 178.062 175.900 -0.149 0.000 1.136 70 Y CA 1.079 59.126 58.100 -0.089 0.000 1.147 70 Y CB -0.432 37.962 38.460 -0.111 0.000 0.987 70 Y HN 0.047 nan 8.280 nan 0.000 0.509 71 C N -0.097 119.027 119.300 -0.293 0.000 2.413 71 C HA -0.258 4.206 4.460 0.006 0.000 0.276 71 C C 3.195 177.742 174.990 -0.738 0.000 1.236 71 C CA 1.289 59.988 59.018 -0.531 0.000 1.735 71 C CB -1.900 25.456 27.740 -0.640 0.000 2.031 71 C HN 0.882 nan 8.230 nan 0.000 0.474 72 C N 0.699 119.475 119.300 -0.874 0.000 2.419 72 C HA -0.035 4.429 4.460 0.006 0.000 0.283 72 C C 2.069 176.885 174.990 -0.289 0.000 1.373 72 C CA 1.087 59.760 59.018 -0.575 0.000 1.781 72 C CB -1.420 26.102 27.740 -0.363 0.000 1.886 72 C HN 0.648 nan 8.230 nan 0.000 0.520 73 E N -1.242 118.711 120.200 -0.412 0.000 2.460 73 E HA 0.073 4.426 4.350 0.006 0.000 0.200 73 E C 0.812 176.908 176.600 -0.841 0.000 1.011 73 E CA 0.513 56.576 56.400 -0.561 0.000 0.912 73 E CB 0.124 29.450 29.700 -0.623 0.000 0.953 73 E HN 0.868 nan 8.360 nan 0.000 0.494 74 H N -1.387 117.447 119.070 -0.394 0.000 3.771 74 H HA 0.088 4.647 4.556 0.006 0.000 0.260 74 H C 1.390 176.619 175.328 -0.165 0.000 1.158 74 H CA -0.208 55.622 56.048 -0.363 0.000 1.170 74 H CB 0.676 29.965 29.762 -0.789 0.000 1.539 74 H HN -0.056 nan 8.280 nan 0.000 0.634 75 L N 1.019 122.162 121.223 -0.132 0.000 2.042 75 L HA -0.131 4.212 4.340 0.006 0.000 0.210 75 L C 1.849 178.634 176.870 -0.142 0.000 1.076 75 L CA 1.484 56.258 54.840 -0.110 0.000 0.749 75 L CB -0.608 41.410 42.059 -0.067 0.000 0.893 75 L HN 0.376 nan 8.230 nan 0.000 0.432 76 L N -0.231 120.841 121.223 -0.252 0.000 1.989 76 L HA -0.276 4.068 4.340 0.006 0.000 0.211 76 L C 2.204 178.849 176.870 -0.375 0.000 1.071 76 L CA 2.435 56.968 54.840 -0.512 0.000 0.749 76 L CB -0.670 41.080 42.059 -0.515 0.000 0.890 76 L HN 0.585 nan 8.230 nan 0.000 0.431 77 D N -2.905 117.352 120.400 -0.238 0.000 2.183 77 D HA -0.239 4.405 4.640 0.006 0.000 0.203 77 D C 1.811 177.969 176.300 -0.237 0.000 0.969 77 D CA 1.147 55.006 54.000 -0.236 0.000 0.842 77 D CB -0.361 40.334 40.800 -0.175 0.000 0.957 77 D HN 0.392 nan 8.370 nan 0.000 0.484 78 H N -0.269 118.717 119.070 -0.140 0.000 2.421 78 H HA 0.061 4.621 4.556 0.006 0.000 0.298 78 H C 1.908 177.158 175.328 -0.130 0.000 1.087 78 H CA 1.280 57.274 56.048 -0.090 0.000 1.330 78 H CB -0.047 29.695 29.762 -0.033 0.000 1.388 78 H HN 0.201 nan 8.280 nan 0.000 0.526 79 I N -0.293 120.208 120.570 -0.114 0.000 2.233 79 I HA -0.194 3.980 4.170 0.006 0.000 0.243 79 I C 2.316 178.137 176.117 -0.494 0.000 1.093 79 I CA 1.649 62.829 61.300 -0.199 0.000 1.380 79 I CB -0.158 37.702 38.000 -0.234 0.000 1.067 79 I HN 0.410 nan 8.210 nan 0.000 0.413 80 T N -2.662 111.451 114.554 -0.736 0.000 3.067 80 T HA 0.068 4.421 4.350 0.006 0.000 0.257 80 T C 1.102 175.510 174.700 -0.487 0.000 1.105 80 T CA 0.422 61.834 62.100 -1.147 0.000 1.104 80 T CB -0.214 68.039 68.868 -1.025 0.000 0.925 80 T HN 0.088 nan 8.240 nan 0.000 0.498 81 N N 2.991 121.510 118.700 -0.301 0.000 2.376 81 N HA 0.231 4.975 4.740 0.006 0.000 0.249 81 N C -0.632 174.815 175.510 -0.105 0.000 1.140 81 N CA -0.269 52.674 53.050 -0.178 0.000 0.870 81 N CB 0.071 38.440 38.487 -0.196 0.000 1.124 81 N HN 0.805 nan 8.380 nan 0.000 0.505 82 N N -1.349 117.322 118.700 -0.048 0.000 2.381 82 N HA 0.108 4.851 4.740 0.006 0.000 0.294 82 N C 0.864 176.398 175.510 0.040 0.000 1.216 82 N CA -0.795 52.255 53.050 0.001 0.000 0.803 82 N CB 0.910 39.414 38.487 0.028 0.000 1.372 82 N HN -0.045 nan 8.380 nan 0.000 0.500 83 Q N -0.488 119.327 119.800 0.026 0.000 2.369 83 Q HA -0.113 4.230 4.340 0.006 0.000 0.206 83 Q C -0.219 175.799 176.000 0.030 0.000 0.963 83 Q CA 1.141 56.957 55.803 0.022 0.000 0.894 83 Q CB -0.137 28.604 28.738 0.005 0.000 0.965 83 Q HN 0.610 nan 8.270 nan 0.000 0.475 84 D N 0.566 120.994 120.400 0.047 0.000 2.123 84 D HA -0.102 4.541 4.640 0.006 0.000 0.200 84 D C 1.570 177.891 176.300 0.036 0.000 0.976 84 D CA 0.847 54.869 54.000 0.037 0.000 0.831 84 D CB -0.294 40.534 40.800 0.047 0.000 0.974 84 D HN 0.255 nan 8.370 nan 0.000 0.469 85 F N 2.130 122.045 119.950 -0.058 0.000 2.075 85 F HA -0.141 4.389 4.527 0.005 0.000 0.297 85 F C 2.222 177.965 175.800 -0.095 0.000 1.113 85 F CA 1.448 59.395 58.000 -0.087 0.000 1.218 85 F CB 0.087 39.023 39.000 -0.106 0.000 0.984 85 F HN -0.220 nan 8.300 nan 0.000 0.472 86 K N 0.269 120.762 120.400 0.154 0.000 2.002 86 K HA 0.004 4.327 4.320 0.006 0.000 0.209 86 K C 1.839 178.409 176.600 -0.050 0.000 1.048 86 K CA 0.863 57.179 56.287 0.047 0.000 0.930 86 K CB -1.121 31.413 32.500 0.058 0.000 0.714 86 K HN 0.506 nan 8.250 nan 0.000 0.438 87 G N 1.495 110.275 108.800 -0.034 0.000 2.698 87 G HA2 -0.425 3.539 3.960 0.006 0.000 0.346 87 G HA3 -0.425 3.539 3.960 0.006 0.000 0.346 87 G C 0.008 174.881 174.900 -0.045 0.000 1.287 87 G CA 1.135 46.208 45.100 -0.046 0.000 0.990 87 G HN 0.557 nan 8.290 nan 0.000 0.545 88 S N 1.018 116.685 115.700 -0.054 0.000 2.593 88 S HA 0.360 4.833 4.470 0.006 0.000 0.300 88 S C 1.682 176.260 174.600 -0.037 0.000 1.267 88 S CA 0.793 58.969 58.200 -0.041 0.000 1.065 88 S CB 1.127 64.301 63.200 -0.043 0.000 0.807 88 S HN 2.148 nan 8.310 nan 0.000 0.499 89 A N 4.625 127.431 122.820 -0.023 0.000 1.927 89 A HA 0.102 4.426 4.320 0.006 0.000 0.220 89 A C 1.663 179.238 177.584 -0.015 0.000 1.185 89 A CA 1.696 53.722 52.037 -0.017 0.000 0.639 89 A CB -1.594 17.400 19.000 -0.010 0.000 0.820 89 A HN 1.192 nan 8.150 nan 0.000 0.451 90 G N -1.384 107.410 108.800 -0.011 0.000 2.679 90 G HA2 0.438 4.402 3.960 0.006 0.000 0.202 90 G HA3 0.438 4.402 3.960 0.006 0.000 0.202 90 G C 0.466 175.364 174.900 -0.003 0.000 1.566 90 G CA 0.124 45.225 45.100 0.001 0.000 1.074 90 G HN 1.009 nan 8.290 nan 0.000 0.564 91 A N 0.859 123.694 122.820 0.026 0.000 2.450 91 A HA 0.552 4.875 4.320 0.006 0.000 0.255 91 A C -1.768 175.812 177.584 -0.007 0.000 1.096 91 A CA -0.904 51.161 52.037 0.046 0.000 0.778 91 A CB -0.255 18.834 19.000 0.149 0.000 1.031 91 A HN 0.445 nan 8.150 nan 0.000 0.494 92 P HA 0.046 nan 4.420 nan 0.000 0.262 92 P C 0.344 177.579 177.300 -0.108 0.000 1.182 92 P CA 0.269 63.236 63.100 -0.222 0.000 0.761 92 P CB 0.414 31.769 31.700 -0.576 0.000 0.795 93 S N 1.504 117.135 115.700 -0.116 0.000 2.634 93 S HA 0.124 4.597 4.470 0.006 0.000 0.261 93 S C 1.454 175.990 174.600 -0.105 0.000 1.271 93 S CA -0.679 57.480 58.200 -0.070 0.000 0.985 93 S CB 0.240 63.407 63.200 -0.056 0.000 0.968 93 S HN 0.180 nan 8.310 nan 0.000 0.568 94 V N 1.454 121.327 119.914 -0.068 0.000 2.332 94 V HA -0.161 3.962 4.120 0.006 0.000 0.248 94 V C 2.623 178.669 176.094 -0.080 0.000 1.055 94 V CA 2.385 64.657 62.300 -0.047 0.000 1.038 94 V CB -1.396 30.412 31.823 -0.025 0.000 0.651 94 V HN 0.858 nan 8.190 nan 0.000 0.450 95 E N 0.477 120.636 120.200 -0.069 0.000 2.077 95 E HA -0.175 4.179 4.350 0.006 0.000 0.193 95 E C 2.005 178.544 176.600 -0.101 0.000 0.989 95 E CA 1.604 57.966 56.400 -0.065 0.000 0.800 95 E CB -0.474 29.199 29.700 -0.044 0.000 0.746 95 E HN 0.720 nan 8.360 nan 0.000 0.452 96 N N -0.252 118.360 118.700 -0.146 0.000 2.104 96 N HA -0.162 4.582 4.740 0.006 0.000 0.190 96 N C 1.661 176.991 175.510 -0.301 0.000 1.024 96 N CA 1.208 54.131 53.050 -0.212 0.000 0.853 96 N CB -0.006 38.310 38.487 -0.285 0.000 1.008 96 N HN -0.051 nan 8.380 nan 0.000 0.424 97 V N 1.410 121.092 119.914 -0.385 0.000 2.307 97 V HA -0.210 3.914 4.120 0.006 0.000 0.245 97 V C 2.060 178.051 176.094 -0.172 0.000 1.045 97 V CA 1.604 63.655 62.300 -0.414 0.000 1.024 97 V CB -0.364 31.037 31.823 -0.702 0.000 0.651 97 V HN 0.267 nan 8.190 nan 0.000 0.449 98 K N 0.195 120.502 120.400 -0.154 0.000 2.057 98 K HA -0.179 4.144 4.320 0.006 0.000 0.207 98 K C 1.929 178.523 176.600 -0.010 0.000 1.049 98 K CA 1.981 58.236 56.287 -0.055 0.000 0.931 98 K CB -0.322 32.157 32.500 -0.034 0.000 0.714 98 K HN 0.569 nan 8.250 nan 0.000 0.440 99 N N -0.120 118.571 118.700 -0.015 0.000 2.216 99 N HA -0.103 4.640 4.740 0.006 0.000 0.183 99 N C 1.969 177.518 175.510 0.065 0.000 1.017 99 N CA 0.800 53.859 53.050 0.015 0.000 0.861 99 N CB -0.129 38.357 38.487 -0.002 0.000 0.986 99 N HN 0.224 nan 8.380 nan 0.000 0.428 100 G N 1.301 110.164 108.800 0.104 0.000 2.440 100 G HA2 -0.221 3.743 3.960 0.006 0.000 0.218 100 G HA3 -0.221 3.743 3.960 0.006 0.000 0.218 100 G C 1.463 176.485 174.900 0.204 0.000 1.154 100 G CA 0.644 45.882 45.100 0.230 0.000 0.767 100 G HN 0.193 nan 8.290 nan 0.000 0.552 101 I N -0.088 120.599 120.570 0.196 0.000 2.226 101 I HA -0.114 4.059 4.170 0.006 0.000 0.245 101 I C 2.809 179.070 176.117 0.239 0.000 1.100 101 I CA 1.130 62.562 61.300 0.219 0.000 1.374 101 I CB -0.231 37.876 38.000 0.178 0.000 1.057 101 I HN 0.084 nan 8.210 nan 0.000 0.413 102 R N 0.483 121.055 120.500 0.121 0.000 2.083 102 R HA -0.179 4.164 4.340 0.006 0.000 0.237 102 R C 2.292 178.692 176.300 0.166 0.000 1.137 102 R CA 2.294 58.450 56.100 0.093 0.000 0.951 102 R CB -0.372 29.950 30.300 0.037 0.000 0.851 102 R HN 0.292 nan 8.270 nan 0.000 0.434 103 T N -0.428 114.211 114.554 0.141 0.000 2.708 103 T HA -0.098 4.256 4.350 0.006 0.000 0.266 103 T C 1.747 176.547 174.700 0.167 0.000 1.037 103 T CA 1.307 63.486 62.100 0.131 0.000 1.146 103 T CB -0.644 68.283 68.868 0.098 0.000 0.865 103 T HN 0.578 nan 8.240 nan 0.000 0.435 104 G N 0.742 109.655 108.800 0.188 0.000 2.476 104 G HA2 -0.205 3.758 3.960 0.006 0.000 0.218 104 G HA3 -0.205 3.758 3.960 0.006 0.000 0.218 104 G C 1.294 176.302 174.900 0.179 0.000 1.164 104 G CA 0.590 45.800 45.100 0.184 0.000 0.768 104 G HN 0.412 nan 8.290 nan 0.000 0.560 105 F N 0.773 120.771 119.950 0.080 0.000 2.102 105 F HA 0.033 4.563 4.527 0.006 0.000 0.298 105 F C 2.719 178.561 175.800 0.070 0.000 1.105 105 F CA 1.030 59.077 58.000 0.078 0.000 1.239 105 F CB -0.305 38.746 39.000 0.085 0.000 0.991 105 F HN 0.019 nan 8.300 nan 0.000 0.474 106 L N -0.793 120.583 121.223 0.254 0.000 2.093 106 L HA -0.156 4.187 4.340 0.006 0.000 0.208 106 L C 2.197 179.145 176.870 0.129 0.000 1.085 106 L CA 1.355 56.295 54.840 0.168 0.000 0.755 106 L CB -0.743 41.394 42.059 0.130 0.000 0.904 106 L HN 0.190 nan 8.230 nan 0.000 0.435 107 E N 0.318 120.596 120.200 0.129 0.000 2.076 107 E HA -0.170 4.184 4.350 0.006 0.000 0.190 107 E C 2.269 178.937 176.600 0.113 0.000 0.979 107 E CA 0.794 57.273 56.400 0.132 0.000 0.807 107 E CB 0.049 29.851 29.700 0.170 0.000 0.761 107 E HN 0.427 nan 8.360 nan 0.000 0.454 108 I N 1.314 121.861 120.570 -0.038 0.000 2.286 108 I HA -0.262 3.911 4.170 0.006 0.000 0.248 108 I C 1.944 178.042 176.117 -0.032 0.000 1.115 108 I CA 1.239 62.368 61.300 -0.285 0.000 1.392 108 I CB 0.107 37.793 38.000 -0.523 0.000 1.065 108 I HN 0.027 nan 8.210 nan 0.000 0.418 109 D N 0.694 121.130 120.400 0.061 0.000 2.084 109 D HA -0.281 4.363 4.640 0.006 0.000 0.194 109 D C 2.136 178.575 176.300 0.230 0.000 0.990 109 D CA 1.537 55.659 54.000 0.203 0.000 0.826 109 D CB -0.131 40.797 40.800 0.213 0.000 0.971 109 D HN 0.386 nan 8.370 nan 0.000 0.453 110 E N -0.759 119.516 120.200 0.126 0.000 2.077 110 E HA -0.289 4.065 4.350 0.006 0.000 0.193 110 E C 2.012 178.618 176.600 0.010 0.000 0.989 110 E CA 0.997 57.413 56.400 0.027 0.000 0.800 110 E CB -0.221 29.498 29.700 0.032 0.000 0.746 110 E HN 0.372 nan 8.360 nan 0.000 0.452 111 H N 0.743 119.777 119.070 -0.058 0.000 2.319 111 H HA -0.107 4.453 4.556 0.006 0.000 0.297 111 H C 2.071 177.291 175.328 -0.180 0.000 1.097 111 H CA 2.107 58.107 56.048 -0.080 0.000 1.285 111 H CB -0.340 29.424 29.762 0.005 0.000 1.368 111 H HN 0.208 nan 8.280 nan 0.000 0.495 112 M N -0.544 118.977 119.600 -0.132 0.000 2.175 112 M HA -0.116 4.368 4.480 0.006 0.000 0.264 112 M C 2.604 178.738 176.300 -0.277 0.000 1.063 112 M CA 1.364 56.513 55.300 -0.250 0.000 1.119 112 M CB -0.121 32.455 32.600 -0.040 0.000 1.377 112 M HN 0.182 nan 8.290 nan 0.000 0.415 113 R N 0.503 120.693 120.500 -0.516 0.000 2.083 113 R HA -0.166 4.178 4.340 0.006 0.000 0.237 113 R C 2.141 178.153 176.300 -0.481 0.000 1.137 113 R CA 2.101 57.603 56.100 -0.995 0.000 0.951 113 R CB -0.433 29.209 30.300 -1.097 0.000 0.851 113 R HN 0.421 nan 8.270 nan 0.000 0.434 114 V N -1.289 118.459 119.914 -0.276 0.000 2.427 114 V HA -0.193 3.930 4.120 0.006 0.000 0.248 114 V C 2.145 178.143 176.094 -0.159 0.000 1.051 114 V CA 1.795 63.988 62.300 -0.178 0.000 1.048 114 V CB -0.504 31.260 31.823 -0.099 0.000 0.666 114 V HN 0.304 nan 8.190 nan 0.000 0.456 115 M N 0.442 119.948 119.600 -0.156 0.000 2.117 115 M HA -0.149 4.335 4.480 0.006 0.000 0.262 115 M C 2.612 178.812 176.300 -0.167 0.000 1.065 115 M CA 2.268 57.469 55.300 -0.165 0.000 1.114 115 M CB -0.481 31.964 32.600 -0.259 0.000 1.361 115 M HN 0.531 nan 8.290 nan 0.000 0.408 116 S N 0.011 115.596 115.700 -0.192 0.000 2.355 116 S HA -0.188 4.286 4.470 0.006 0.000 0.222 116 S C 1.765 176.259 174.600 -0.177 0.000 1.031 116 S CA 1.613 59.723 58.200 -0.151 0.000 0.993 116 S CB -0.175 62.946 63.200 -0.132 0.000 0.859 116 S HN 0.509 nan 8.310 nan 0.000 0.453 117 E N 0.763 120.827 120.200 -0.226 0.000 2.038 117 E HA -0.250 4.104 4.350 0.006 0.000 0.195 117 E C 2.066 178.467 176.600 -0.332 0.000 1.000 117 E CA 1.544 57.787 56.400 -0.262 0.000 0.803 117 E CB -0.214 29.349 29.700 -0.229 0.000 0.750 117 E HN 0.420 nan 8.360 nan 0.000 0.448 118 K N 0.571 120.835 120.400 -0.225 0.000 2.026 118 K HA -0.140 4.183 4.320 0.006 0.000 0.208 118 K C 1.629 178.151 176.600 -0.131 0.000 1.048 118 K CA 1.721 57.905 56.287 -0.172 0.000 0.929 118 K CB 0.090 32.531 32.500 -0.099 0.000 0.713 118 K HN -0.039 nan 8.250 nan 0.000 0.439 119 K N -0.345 120.000 120.400 -0.091 0.000 2.458 119 K HA 0.015 4.339 4.320 0.006 0.000 0.194 119 K C -0.763 175.893 176.600 0.093 0.000 1.024 119 K CA 0.185 56.479 56.287 0.012 0.000 1.108 119 K CB 0.054 32.545 32.500 -0.014 0.000 0.846 119 K HN 0.323 nan 8.250 nan 0.000 0.518 120 H N -0.632 118.417 119.070 -0.036 0.000 2.677 120 H HA -0.148 4.411 4.556 0.006 0.000 0.321 120 H C 0.521 175.837 175.328 -0.020 0.000 1.171 120 H CA 0.465 56.497 56.048 -0.026 0.000 1.139 120 H CB -1.727 28.023 29.762 -0.019 0.000 1.515 120 H HN 0.401 nan 8.280 nan 0.000 0.423 121 G N -0.320 108.495 108.800 0.024 0.000 2.406 121 G HA2 0.401 4.365 3.960 0.006 0.000 0.251 121 G HA3 0.401 4.365 3.960 0.006 0.000 0.251 121 G C 0.865 175.788 174.900 0.037 0.000 1.271 121 G CA -0.085 45.028 45.100 0.022 0.000 0.859 121 G HN 0.526 nan 8.290 nan 0.000 0.540 122 A N 1.873 124.714 122.820 0.036 0.000 2.044 122 A HA 0.143 4.466 4.320 0.006 0.000 0.213 122 A C 1.326 178.934 177.584 0.039 0.000 1.169 122 A CA 0.741 52.801 52.037 0.038 0.000 0.724 122 A CB -0.249 18.770 19.000 0.031 0.000 0.840 122 A HN 0.778 nan 8.150 nan 0.000 0.463 123 D N -0.856 119.565 120.400 0.035 0.000 2.399 123 D HA 0.163 4.807 4.640 0.006 0.000 0.241 123 D C -0.297 176.036 176.300 0.056 0.000 1.133 123 D CA -0.104 53.918 54.000 0.037 0.000 0.890 123 D CB 0.737 41.551 40.800 0.023 0.000 1.201 123 D HN -0.111 nan 8.370 nan 0.000 0.432 124 R N 0.775 121.310 120.500 0.058 0.000 2.816 124 R HA 0.166 4.510 4.340 0.006 0.000 0.382 124 R C -0.333 176.002 176.300 0.058 0.000 1.140 124 R CA -0.541 55.605 56.100 0.078 0.000 1.050 124 R CB -0.147 30.206 30.300 0.087 0.000 1.396 124 R HN 0.576 nan 8.270 nan 0.000 0.583 125 S N -1.861 113.846 115.700 0.012 0.000 2.624 125 S HA 0.799 5.273 4.470 0.006 0.000 0.263 125 S C 0.607 175.113 174.600 -0.156 0.000 1.287 125 S CA -0.137 58.035 58.200 -0.048 0.000 0.990 125 S CB 1.923 65.084 63.200 -0.065 0.000 0.950 125 S HN 0.258 nan 8.310 nan 0.000 0.561 126 G N -0.804 107.787 108.800 -0.349 0.000 2.708 126 G HA2 0.623 4.587 3.960 0.006 0.000 0.289 126 G HA3 0.623 4.587 3.960 0.006 0.000 0.289 126 G C -1.400 173.009 174.900 -0.817 0.000 1.416 126 G CA -0.666 44.114 45.100 -0.534 0.000 0.829 126 G HN 1.025 nan 8.290 nan 0.000 0.480 127 S N -0.988 114.435 115.700 -0.463 0.000 2.543 127 S HA 0.668 5.141 4.470 0.006 0.000 0.271 127 S C 0.039 174.675 174.600 0.059 0.000 1.148 127 S CA 0.042 58.119 58.200 -0.205 0.000 0.914 127 S CB 1.320 64.482 63.200 -0.064 0.000 1.096 127 S HN 1.461 nan 8.310 nan 0.000 0.471 128 T N 1.610 116.269 114.554 0.175 0.000 2.868 128 T HA 0.755 5.109 4.350 0.006 0.000 0.292 128 T C 0.078 174.950 174.700 0.286 0.000 1.028 128 T CA -0.288 61.959 62.100 0.243 0.000 1.059 128 T CB 1.113 70.121 68.868 0.234 0.000 0.991 128 T HN 1.134 nan 8.240 nan 0.000 0.531 129 A N 1.483 124.497 122.820 0.324 0.000 2.374 129 A HA 0.730 5.054 4.320 0.006 0.000 0.305 129 A C -0.853 176.873 177.584 0.237 0.000 1.053 129 A CA -0.808 51.398 52.037 0.281 0.000 0.726 129 A CB 1.954 21.253 19.000 0.499 0.000 1.229 129 A HN 1.110 nan 8.150 nan 0.000 0.431 130 V N 1.899 121.861 119.914 0.080 0.000 2.638 130 V HA 0.924 5.048 4.120 0.006 0.000 0.306 130 V C 0.154 176.272 176.094 0.041 0.000 1.052 130 V CA 0.765 63.151 62.300 0.142 0.000 0.885 130 V CB 1.902 33.834 31.823 0.183 0.000 0.999 130 V HN 1.796 nan 8.190 nan 0.000 0.424 131 G N 3.847 112.712 108.800 0.108 0.000 2.600 131 G HA2 0.682 4.645 3.960 0.006 0.000 0.293 131 G HA3 0.682 4.645 3.960 0.006 0.000 0.293 131 G C -1.394 173.498 174.900 -0.012 0.000 1.408 131 G CA 0.073 45.149 45.100 -0.039 0.000 0.782 131 G HN 1.545 nan 8.290 nan 0.000 0.482 132 V N -1.914 117.931 119.914 -0.114 0.000 2.638 132 V HA 0.774 4.897 4.120 0.006 0.000 0.306 132 V C -0.444 175.775 176.094 0.209 0.000 1.052 132 V CA -1.026 61.230 62.300 -0.073 0.000 0.885 132 V CB 1.648 33.269 31.823 -0.337 0.000 0.999 132 V HN 0.788 nan 8.190 nan 0.000 0.424 133 L N 5.404 126.875 121.223 0.414 0.000 2.264 133 L HA 0.610 4.954 4.340 0.006 0.000 0.289 133 L C -0.828 176.328 176.870 0.476 0.000 1.044 133 L CA -0.511 54.678 54.840 0.581 0.000 0.807 133 L CB 1.273 43.706 42.059 0.624 0.000 1.192 133 L HN 0.699 nan 8.230 nan 0.000 0.425 134 I N 3.994 124.784 120.570 0.367 0.000 2.355 134 I HA 0.233 4.407 4.170 0.006 0.000 0.288 134 I C 0.414 176.461 176.117 -0.116 0.000 0.999 134 I CA -0.192 61.214 61.300 0.176 0.000 1.163 134 I CB 1.738 39.860 38.000 0.202 0.000 1.316 134 I HN 0.568 nan 8.210 nan 0.000 0.454 135 S N 5.654 121.136 115.700 -0.364 0.000 2.745 135 S HA 0.540 5.013 4.470 0.006 0.000 0.292 135 S C -2.021 172.265 174.600 -0.524 0.000 1.133 135 S CA -1.348 56.215 58.200 -1.062 0.000 0.998 135 S CB 1.403 63.996 63.200 -1.012 0.000 1.087 135 S HN 0.321 nan 8.310 nan 0.000 0.551 136 P HA -0.002 nan 4.420 nan 0.000 0.219 136 P C 0.738 177.923 177.300 -0.192 0.000 1.146 136 P CA 1.229 64.189 63.100 -0.234 0.000 0.808 136 P CB 0.032 31.633 31.700 -0.164 0.000 0.779 137 Q N -3.335 116.335 119.800 -0.217 0.000 2.189 137 Q HA 0.137 4.481 4.340 0.006 0.000 0.223 137 Q C -0.317 175.321 176.000 -0.604 0.000 0.828 137 Q CA 0.038 55.648 55.803 -0.320 0.000 0.967 137 Q CB 0.467 29.033 28.738 -0.287 0.000 1.139 137 Q HN 0.387 nan 8.270 nan 0.000 0.497 138 H N -1.512 117.407 119.070 -0.253 0.000 2.768 138 H HA 0.447 5.007 4.556 0.006 0.000 0.371 138 H C -1.024 174.070 175.328 -0.390 0.000 1.151 138 H CA -0.643 55.163 56.048 -0.403 0.000 1.165 138 H CB 2.052 31.397 29.762 -0.695 0.000 1.722 138 H HN -0.201 nan 8.280 nan 0.000 0.543 139 T N 2.774 117.182 114.554 -0.243 0.000 2.788 139 T HA 0.245 4.598 4.350 0.006 0.000 0.296 139 T C -0.934 173.652 174.700 -0.192 0.000 1.009 139 T CA -0.632 61.397 62.100 -0.119 0.000 0.949 139 T CB -0.207 68.681 68.868 0.035 0.000 0.946 139 T HN 0.336 nan 8.240 nan 0.000 0.453 140 Y N 2.591 122.969 120.300 0.129 0.000 2.454 140 Y HA 0.443 4.996 4.550 0.005 0.000 0.345 140 Y C 0.129 176.095 175.900 0.111 0.000 0.970 140 Y CA -1.372 56.821 58.100 0.154 0.000 1.204 140 Y CB 0.104 38.679 38.460 0.191 0.000 1.122 140 Y HN 0.554 nan 8.280 nan 0.000 0.514 141 F N 4.095 124.162 119.950 0.194 0.000 2.443 141 F HA 0.389 4.920 4.527 0.006 0.000 0.353 141 F C 0.118 176.074 175.800 0.261 0.000 1.101 141 F CA -0.191 57.946 58.000 0.228 0.000 1.226 141 F CB 0.466 39.587 39.000 0.202 0.000 1.140 141 F HN 0.258 nan 8.300 nan 0.000 0.557 142 I N 3.983 124.794 120.570 0.402 0.000 2.466 142 I HA 0.290 4.464 4.170 0.006 0.000 0.289 142 I C -0.623 175.672 176.117 0.296 0.000 1.026 142 I CA -0.480 61.001 61.300 0.302 0.000 1.078 142 I CB 1.712 39.911 38.000 0.332 0.000 1.249 142 I HN 0.541 nan 8.210 nan 0.000 0.429 143 N N 5.359 124.192 118.700 0.221 0.000 2.260 143 N HA 0.483 5.227 4.740 0.006 0.000 0.293 143 N C -1.984 173.671 175.510 0.242 0.000 1.058 143 N CA -0.317 52.873 53.050 0.234 0.000 0.824 143 N CB 2.605 41.211 38.487 0.198 0.000 1.551 143 N HN 0.670 nan 8.380 nan 0.000 0.475 144 C N 3.662 123.139 119.300 0.295 0.000 2.919 144 C HA 0.774 5.238 4.460 0.006 0.000 0.337 144 C C 0.435 175.636 174.990 0.352 0.000 1.039 144 C CA 0.807 60.009 59.018 0.306 0.000 1.373 144 C CB -0.915 27.002 27.740 0.294 0.000 1.843 144 C HN 1.035 nan 8.230 nan 0.000 0.493 145 G N 5.335 114.436 108.800 0.501 0.000 2.342 145 G HA2 0.036 3.999 3.960 0.006 0.000 0.220 145 G HA3 0.036 3.999 3.960 0.006 0.000 0.220 145 G C -0.243 174.786 174.900 0.214 0.000 1.243 145 G CA 0.403 45.690 45.100 0.311 0.000 1.083 145 G HN 0.825 nan 8.290 nan 0.000 0.500 146 D N -0.169 120.323 120.400 0.154 0.000 2.462 146 D HA 0.384 5.028 4.640 0.006 0.000 0.221 146 D C 0.872 177.248 176.300 0.128 0.000 1.173 146 D CA 0.517 54.575 54.000 0.098 0.000 0.831 146 D CB 0.180 41.028 40.800 0.080 0.000 1.001 146 D HN 0.435 nan 8.370 nan 0.000 0.499 147 S N 0.385 116.186 115.700 0.168 0.000 2.600 147 S HA 0.372 4.846 4.470 0.006 0.000 0.265 147 S C 0.135 174.823 174.600 0.146 0.000 1.325 147 S CA -0.473 57.861 58.200 0.222 0.000 1.002 147 S CB 1.426 64.752 63.200 0.211 0.000 0.921 147 S HN 0.316 nan 8.310 nan 0.000 0.554 148 R N -0.263 120.362 120.500 0.208 0.000 2.698 148 R HA 0.583 4.926 4.340 0.006 0.000 0.275 148 R C -0.689 175.731 176.300 0.200 0.000 1.001 148 R CA -0.515 55.525 56.100 -0.100 0.000 0.896 148 R CB 1.620 31.310 30.300 -1.017 0.000 1.218 148 R HN 0.771 nan 8.270 nan 0.000 0.462 149 G N 2.667 111.578 108.800 0.185 0.000 2.481 149 G HA2 0.644 4.608 3.960 0.006 0.000 0.315 149 G HA3 0.644 4.608 3.960 0.006 0.000 0.315 149 G C -1.568 173.530 174.900 0.330 0.000 1.231 149 G CA -0.611 44.755 45.100 0.445 0.000 0.968 149 G HN 0.482 nan 8.290 nan 0.000 0.482 150 L N -0.605 120.901 121.223 0.472 0.000 2.469 150 L HA 0.776 5.120 4.340 0.006 0.000 0.256 150 L C -1.446 175.684 176.870 0.433 0.000 1.006 150 L CA -1.216 53.787 54.840 0.272 0.000 0.832 150 L CB 1.991 44.158 42.059 0.181 0.000 1.421 150 L HN 0.521 nan 8.230 nan 0.000 0.410 151 L N 1.913 123.307 121.223 0.285 0.000 2.325 151 L HA 0.520 4.864 4.340 0.006 0.000 0.281 151 L C -1.045 175.865 176.870 0.066 0.000 1.004 151 L CA -0.533 54.480 54.840 0.288 0.000 0.823 151 L CB 1.531 43.787 42.059 0.329 0.000 1.236 151 L HN 1.048 nan 8.230 nan 0.000 0.415 152 C N 7.006 126.196 119.300 -0.184 0.000 2.265 152 C HA 0.496 4.960 4.460 0.006 0.000 0.332 152 C C 0.210 175.018 174.990 -0.304 0.000 1.248 152 C CA -0.541 58.238 59.018 -0.398 0.000 1.727 152 C CB 0.125 27.181 27.740 -1.140 0.000 2.348 152 C HN 0.945 nan 8.230 nan 0.000 0.519 153 R N 5.446 125.848 120.500 -0.163 0.000 2.480 153 R HA 0.280 4.623 4.340 0.006 0.000 0.306 153 R C 0.233 176.470 176.300 -0.104 0.000 0.958 153 R CA -0.252 55.733 56.100 -0.191 0.000 0.861 153 R CB 0.401 30.484 30.300 -0.362 0.000 1.171 153 R HN 0.911 nan 8.270 nan 0.000 0.445 154 N N 3.435 122.077 118.700 -0.096 0.000 2.738 154 N HA -0.199 4.545 4.740 0.006 0.000 0.249 154 N C -0.787 174.712 175.510 -0.018 0.000 1.047 154 N CA 1.374 54.397 53.050 -0.045 0.000 0.707 154 N CB -0.374 38.094 38.487 -0.033 0.000 0.937 154 N HN 0.960 nan 8.380 nan 0.000 0.545 155 R N -3.005 117.483 120.500 -0.021 0.000 3.994 155 R HA -0.234 4.109 4.340 0.006 0.000 0.403 155 R C -0.392 175.917 176.300 0.015 0.000 1.126 155 R CA 1.803 57.910 56.100 0.013 0.000 1.143 155 R CB -1.324 28.994 30.300 0.030 0.000 1.695 155 R HN 0.499 nan 8.270 nan 0.000 0.555 156 K N -0.026 120.372 120.400 -0.002 0.000 2.444 156 K HA 0.488 4.811 4.320 0.006 0.000 0.252 156 K C -0.334 176.276 176.600 0.017 0.000 0.993 156 K CA -0.880 55.419 56.287 0.019 0.000 0.847 156 K CB 2.461 34.979 32.500 0.031 0.000 1.340 156 K HN -0.159 nan 8.250 nan 0.000 0.446 157 V N 3.251 123.187 119.914 0.037 0.000 2.403 157 V HA -0.056 4.067 4.120 0.006 0.000 0.265 157 V C 1.270 177.415 176.094 0.085 0.000 1.034 157 V CA 0.282 62.619 62.300 0.060 0.000 1.036 157 V CB -0.133 31.725 31.823 0.058 0.000 1.032 157 V HN 0.792 nan 8.190 nan 0.000 0.478 158 H N 4.450 123.522 119.070 0.003 0.000 2.415 158 H HA 0.154 4.714 4.556 0.006 0.000 0.297 158 H C 0.039 175.394 175.328 0.046 0.000 1.048 158 H CA 0.904 56.957 56.048 0.007 0.000 1.365 158 H CB 0.676 30.431 29.762 -0.012 0.000 1.421 158 H HN 0.538 nan 8.280 nan 0.000 0.533 159 F N 0.603 120.496 119.950 -0.094 0.000 2.665 159 F HA 0.356 4.887 4.527 0.007 0.000 0.308 159 F C -2.006 173.640 175.800 -0.257 0.000 1.112 159 F CA -1.101 56.720 58.000 -0.299 0.000 0.972 159 F CB 1.189 39.955 39.000 -0.391 0.000 1.295 159 F HN -0.078 nan 8.300 nan 0.000 0.440 160 F N 1.275 120.352 119.950 -1.455 0.000 2.613 160 F HA 0.720 5.250 4.527 0.006 0.000 0.310 160 F C -0.718 174.178 175.800 -1.507 0.000 1.085 160 F CA -0.950 56.341 58.000 -1.182 0.000 0.945 160 F CB 1.028 39.633 39.000 -0.659 0.000 1.298 160 F HN 0.597 nan 8.300 nan 0.000 0.455 161 T N 0.136 114.291 114.554 -0.665 0.000 2.884 161 T HA 0.277 4.631 4.350 0.006 0.000 0.298 161 T C -0.474 174.060 174.700 -0.276 0.000 0.998 161 T CA -0.784 61.094 62.100 -0.370 0.000 1.124 161 T CB 0.908 69.782 68.868 0.009 0.000 0.931 161 T HN 0.713 nan 8.240 nan 0.000 0.531 162 Q N 2.630 122.250 119.800 -0.300 0.000 2.314 162 Q HA 0.174 4.517 4.340 0.006 0.000 0.257 162 Q C -0.632 175.196 176.000 -0.288 0.000 0.975 162 Q CA -0.744 54.922 55.803 -0.228 0.000 0.933 162 Q CB 0.758 29.358 28.738 -0.229 0.000 1.195 162 Q HN 0.658 nan 8.270 nan 0.000 0.426 163 D N 2.207 122.486 120.400 -0.202 0.000 2.488 163 D HA -0.010 4.633 4.640 0.006 0.000 0.238 163 D C -0.298 175.886 176.300 -0.194 0.000 1.138 163 D CA 0.474 54.365 54.000 -0.181 0.000 0.873 163 D CB 0.396 41.144 40.800 -0.087 0.000 1.183 163 D HN 0.349 nan 8.370 nan 0.000 0.458 164 H N 2.101 121.183 119.070 0.019 0.000 3.004 164 H HA 0.166 4.726 4.556 0.006 0.000 0.267 164 H C 0.120 175.452 175.328 0.007 0.000 1.165 164 H CA -0.233 55.825 56.048 0.016 0.000 1.450 164 H CB 0.488 30.265 29.762 0.026 0.000 1.488 164 H HN -0.150 nan 8.280 nan 0.000 0.478 165 K N 4.635 125.092 120.400 0.095 0.000 2.221 165 K HA 0.177 4.500 4.320 0.006 0.000 0.258 165 K C -1.980 174.646 176.600 0.044 0.000 0.944 165 K CA -2.608 53.709 56.287 0.049 0.000 0.823 165 K CB 1.707 34.220 32.500 0.022 0.000 1.113 165 K HN 0.293 nan 8.250 nan 0.000 0.431 166 P HA -0.229 nan 4.420 nan 0.000 0.217 166 P C 1.040 178.352 177.300 0.019 0.000 1.151 166 P CA 1.580 64.689 63.100 0.014 0.000 0.849 166 P CB 0.255 31.954 31.700 -0.002 0.000 0.787 167 S N -3.171 112.539 115.700 0.016 0.000 2.561 167 S HA 0.005 4.479 4.470 0.006 0.000 0.225 167 S C 0.904 175.515 174.600 0.018 0.000 0.977 167 S CA -0.132 58.077 58.200 0.015 0.000 0.926 167 S CB -1.130 62.076 63.200 0.010 0.000 0.769 167 S HN 0.033 nan 8.310 nan 0.000 0.533 168 N N 3.934 122.648 118.700 0.024 0.000 2.412 168 N HA 0.175 4.919 4.740 0.006 0.000 0.258 168 N C -1.780 173.746 175.510 0.028 0.000 1.236 168 N CA -1.576 51.490 53.050 0.027 0.000 0.882 168 N CB 0.486 38.998 38.487 0.042 0.000 1.066 168 N HN 0.094 nan 8.380 nan 0.000 0.465 169 P HA -0.171 nan 4.420 nan 0.000 0.216 169 P C 1.298 178.612 177.300 0.023 0.000 1.157 169 P CA 1.319 64.430 63.100 0.019 0.000 0.880 169 P CB 0.253 31.962 31.700 0.015 0.000 0.791 170 L N -1.292 119.948 121.223 0.029 0.000 2.240 170 L HA -0.090 4.253 4.340 0.006 0.000 0.211 170 L C 2.439 179.328 176.870 0.031 0.000 1.106 170 L CA 1.064 55.922 54.840 0.030 0.000 0.793 170 L CB -0.744 41.336 42.059 0.035 0.000 0.927 170 L HN -0.049 nan 8.230 nan 0.000 0.446 171 E N 0.581 120.804 120.200 0.038 0.000 2.028 171 E HA -0.246 4.108 4.350 0.006 0.000 0.191 171 E C 1.997 178.613 176.600 0.026 0.000 0.988 171 E CA 1.087 57.507 56.400 0.033 0.000 0.799 171 E CB -0.178 29.550 29.700 0.047 0.000 0.755 171 E HN 0.350 nan 8.360 nan 0.000 0.447 172 K N 1.193 121.609 120.400 0.026 0.000 2.044 172 K HA -0.239 4.084 4.320 0.006 0.000 0.210 172 K C 2.168 178.782 176.600 0.024 0.000 1.049 172 K CA 1.897 58.199 56.287 0.024 0.000 0.927 172 K CB -0.073 32.439 32.500 0.021 0.000 0.713 172 K HN 0.059 nan 8.250 nan 0.000 0.443 173 E N 0.258 120.471 120.200 0.022 0.000 2.049 173 E HA -0.264 4.089 4.350 0.006 0.000 0.198 173 E C 2.270 178.884 176.600 0.023 0.000 1.007 173 E CA 1.234 57.647 56.400 0.021 0.000 0.809 173 E CB -0.052 29.660 29.700 0.020 0.000 0.749 173 E HN 0.255 nan 8.360 nan 0.000 0.450 174 R N 0.415 120.929 120.500 0.023 0.000 2.083 174 R HA -0.162 4.181 4.340 0.006 0.000 0.237 174 R C 2.489 178.808 176.300 0.031 0.000 1.137 174 R CA 1.536 57.651 56.100 0.024 0.000 0.951 174 R CB -0.415 29.896 30.300 0.020 0.000 0.851 174 R HN 0.240 nan 8.270 nan 0.000 0.434 175 I N 0.953 121.542 120.570 0.033 0.000 2.151 175 I HA -0.346 3.828 4.170 0.006 0.000 0.243 175 I C 2.575 178.717 176.117 0.042 0.000 1.080 175 I CA 1.664 62.989 61.300 0.043 0.000 1.339 175 I CB -0.306 37.719 38.000 0.041 0.000 1.039 175 I HN 0.308 nan 8.210 nan 0.000 0.409 176 Q N 0.388 120.208 119.800 0.034 0.000 2.079 176 Q HA -0.191 4.153 4.340 0.006 0.000 0.200 176 Q C 1.912 177.930 176.000 0.029 0.000 0.974 176 Q CA 1.712 57.534 55.803 0.030 0.000 0.840 176 Q CB -0.292 28.461 28.738 0.025 0.000 0.898 176 Q HN 0.612 nan 8.270 nan 0.000 0.430 177 N N 0.150 118.867 118.700 0.029 0.000 2.309 177 N HA -0.083 4.660 4.740 0.006 0.000 0.182 177 N C 1.185 176.715 175.510 0.033 0.000 1.018 177 N CA 0.628 53.695 53.050 0.028 0.000 0.876 177 N CB 0.037 38.539 38.487 0.026 0.000 0.972 177 N HN 0.139 nan 8.380 nan 0.000 0.434 178 A N 0.132 122.975 122.820 0.038 0.000 2.307 178 A HA 0.427 4.751 4.320 0.006 0.000 0.218 178 A C 1.475 179.086 177.584 0.047 0.000 1.228 178 A CA 0.496 52.560 52.037 0.044 0.000 0.857 178 A CB -0.180 18.851 19.000 0.051 0.000 0.897 178 A HN 0.310 nan 8.150 nan 0.000 0.495 179 G N -2.103 106.721 108.800 0.041 0.000 2.176 179 G HA2 -0.044 3.919 3.960 0.006 0.000 0.232 179 G HA3 -0.044 3.919 3.960 0.006 0.000 0.232 179 G C 0.728 175.650 174.900 0.038 0.000 0.986 179 G CA 0.233 45.355 45.100 0.037 0.000 0.643 179 G HN 1.320 nan 8.290 nan 0.000 0.522 180 G N -0.484 108.344 108.800 0.046 0.000 2.583 180 G HA2 0.878 4.842 3.960 0.006 0.000 0.280 180 G HA3 0.878 4.842 3.960 0.006 0.000 0.280 180 G C 0.179 175.105 174.900 0.044 0.000 1.376 180 G CA 0.686 45.817 45.100 0.052 0.000 1.043 180 G HN 1.726 nan 8.290 nan 0.000 0.538 181 S N -2.526 113.202 115.700 0.047 0.000 2.651 181 S HA 0.636 5.110 4.470 0.006 0.000 0.279 181 S C -1.332 173.291 174.600 0.039 0.000 1.148 181 S CA -0.700 57.523 58.200 0.037 0.000 0.837 181 S CB 1.786 65.003 63.200 0.030 0.000 1.138 181 S HN 0.708 nan 8.310 nan 0.000 0.478 182 V N 2.025 121.957 119.914 0.029 0.000 2.347 182 V HA 0.466 4.590 4.120 0.006 0.000 0.280 182 V C -0.480 175.626 176.094 0.020 0.000 1.021 182 V CA -0.369 61.945 62.300 0.024 0.000 0.847 182 V CB 0.885 32.720 31.823 0.020 0.000 0.990 182 V HN 0.891 nan 8.190 nan 0.000 0.444 183 M N 6.285 125.897 119.600 0.020 0.000 2.044 183 M HA 0.437 4.921 4.480 0.006 0.000 0.333 183 M C 0.266 176.573 176.300 0.012 0.000 1.004 183 M CA -0.412 54.898 55.300 0.017 0.000 0.954 183 M CB 1.195 33.807 32.600 0.020 0.000 1.468 183 M HN 0.527 nan 8.290 nan 0.000 0.414 184 I N 0.189 120.765 120.570 0.010 0.000 4.889 184 I HA -0.443 3.730 4.170 0.006 0.000 0.039 184 I C 1.130 177.250 176.117 0.006 0.000 0.635 184 I CA 1.577 62.881 61.300 0.007 0.000 0.303 184 I CB -1.438 36.565 38.000 0.006 0.000 0.372 184 I HN 0.695 nan 8.210 nan 0.000 0.151 185 Q N 1.434 121.237 119.800 0.004 0.000 2.149 185 Q HA 0.339 4.682 4.340 0.006 0.000 0.221 185 Q C 0.026 176.023 176.000 -0.004 0.000 0.807 185 Q CA 0.262 56.066 55.803 0.001 0.000 1.000 185 Q CB 1.131 29.869 28.738 -0.000 0.000 1.157 185 Q HN 0.551 nan 8.270 nan 0.000 0.487 186 R N -0.132 120.368 120.500 -0.001 0.000 2.599 186 R HA 0.481 4.825 4.340 0.006 0.000 0.295 186 R C -0.538 175.767 176.300 0.008 0.000 0.963 186 R CA -0.618 55.478 56.100 -0.007 0.000 0.883 186 R CB 2.324 32.621 30.300 -0.005 0.000 1.171 186 R HN -0.160 nan 8.270 nan 0.000 0.450 187 V N 5.233 125.145 119.914 -0.003 0.000 2.452 187 V HA -0.113 4.011 4.120 0.006 0.000 0.286 187 V C 0.320 176.477 176.094 0.105 0.000 0.995 187 V CA 0.280 62.605 62.300 0.041 0.000 1.116 187 V CB -0.178 31.649 31.823 0.007 0.000 0.954 187 V HN 0.887 nan 8.190 nan 0.000 0.473 188 N N 4.001 122.758 118.700 0.094 0.000 2.693 188 N HA -0.241 4.503 4.740 0.006 0.000 0.249 188 N C 1.199 176.750 175.510 0.069 0.000 1.119 188 N CA 1.615 54.717 53.050 0.086 0.000 0.717 188 N CB -1.343 37.209 38.487 0.109 0.000 1.071 188 N HN 1.463 nan 8.380 nan 0.000 0.555 189 G N -3.027 105.803 108.800 0.050 0.000 2.184 189 G HA2 -0.362 3.602 3.960 0.006 0.000 0.264 189 G HA3 -0.362 3.602 3.960 0.006 0.000 0.264 189 G C 0.881 175.804 174.900 0.037 0.000 0.975 189 G CA 1.085 46.206 45.100 0.036 0.000 0.642 189 G HN 0.577 nan 8.290 nan 0.000 0.536 190 S N -1.244 114.490 115.700 0.056 0.000 3.066 190 S HA 0.430 4.904 4.470 0.006 0.000 0.235 190 S C 0.443 175.041 174.600 -0.004 0.000 0.995 190 S CA 0.097 58.329 58.200 0.054 0.000 0.835 190 S CB 0.312 63.588 63.200 0.127 0.000 0.814 190 S HN 0.311 nan 8.310 nan 0.000 0.594 191 L N 2.573 123.769 121.223 -0.044 0.000 2.313 191 L HA 0.538 4.882 4.340 0.006 0.000 0.282 191 L C 0.935 177.710 176.870 -0.157 0.000 1.092 191 L CA -0.172 54.551 54.840 -0.195 0.000 0.831 191 L CB 0.838 42.624 42.059 -0.455 0.000 1.159 191 L HN 0.315 nan 8.230 nan 0.000 0.442 192 A N 4.458 127.182 122.820 -0.161 0.000 2.208 192 A HA 0.276 4.600 4.320 0.006 0.000 0.209 192 A C 0.349 177.879 177.584 -0.090 0.000 1.161 192 A CA 0.624 52.601 52.037 -0.100 0.000 0.782 192 A CB -0.408 18.549 19.000 -0.072 0.000 0.816 192 A HN 0.517 nan 8.150 nan 0.000 0.477 193 V N -2.729 117.099 119.914 -0.143 0.000 2.815 193 V HA 0.665 4.788 4.120 0.006 0.000 0.314 193 V C 0.679 176.721 176.094 -0.087 0.000 1.064 193 V CA 0.081 62.335 62.300 -0.077 0.000 0.952 193 V CB 1.501 33.300 31.823 -0.040 0.000 1.020 193 V HN 0.376 nan 8.190 nan 0.000 0.439 194 S N 1.701 117.389 115.700 -0.019 0.000 2.511 194 S HA 0.372 4.846 4.470 0.006 0.000 0.214 194 S C 0.645 175.214 174.600 -0.052 0.000 0.997 194 S CA -0.402 57.778 58.200 -0.034 0.000 0.908 194 S CB 0.001 63.204 63.200 0.005 0.000 0.803 194 S HN 0.809 nan 8.310 nan 0.000 0.504 195 R N 0.758 121.239 120.500 -0.031 0.000 2.575 195 R HA 0.829 5.172 4.340 0.006 0.000 0.293 195 R C -1.273 175.057 176.300 0.050 0.000 0.983 195 R CA -0.214 55.852 56.100 -0.057 0.000 0.887 195 R CB 2.208 32.348 30.300 -0.266 0.000 1.184 195 R HN 0.317 nan 8.270 nan 0.000 0.445 196 A N 2.733 125.591 122.820 0.063 0.000 2.583 196 A HA 0.466 4.790 4.320 0.006 0.000 0.292 196 A C -1.568 176.053 177.584 0.062 0.000 1.045 196 A CA -0.782 51.322 52.037 0.111 0.000 0.672 196 A CB 1.100 20.195 19.000 0.158 0.000 1.283 196 A HN 0.525 nan 8.150 nan 0.000 0.419 197 L N 1.554 122.804 121.223 0.045 0.000 2.375 197 L HA 0.650 4.994 4.340 0.006 0.000 0.271 197 L C 1.363 178.086 176.870 -0.245 0.000 1.107 197 L CA 1.040 55.851 54.840 -0.049 0.000 0.806 197 L CB 0.957 43.001 42.059 -0.025 0.000 1.146 197 L HN 1.902 nan 8.230 nan 0.000 0.447 198 G N 0.742 109.227 108.800 -0.525 0.000 2.512 198 G HA2 -0.278 3.686 3.960 0.006 0.000 0.254 198 G HA3 -0.278 3.686 3.960 0.006 0.000 0.254 198 G C -0.227 174.099 174.900 -0.957 0.000 1.199 198 G CA -0.129 44.296 45.100 -1.125 0.000 0.941 198 G HN 0.791 nan 8.290 nan 0.000 0.569 199 D N -1.096 118.978 120.400 -0.543 0.000 2.689 199 D HA -0.158 4.486 4.640 0.006 0.000 0.237 199 D C 1.100 177.381 176.300 -0.032 0.000 1.148 199 D CA 1.394 55.316 54.000 -0.130 0.000 0.656 199 D CB -1.167 39.627 40.800 -0.011 0.000 1.050 199 D HN 0.453 nan 8.370 nan 0.000 0.426 200 F N 0.619 120.638 119.950 0.116 0.000 2.269 200 F HA -0.104 4.426 4.527 0.006 0.000 0.301 200 F C 2.167 178.002 175.800 0.058 0.000 1.082 200 F CA 0.810 58.852 58.000 0.070 0.000 1.360 200 F CB -0.157 38.854 39.000 0.018 0.000 1.041 200 F HN -0.033 nan 8.300 nan 0.000 0.512 201 D N -1.315 119.205 120.400 0.199 0.000 2.309 201 D HA -0.191 4.452 4.640 0.006 0.000 0.212 201 D C 1.455 177.711 176.300 -0.073 0.000 0.968 201 D CA 1.229 55.245 54.000 0.026 0.000 0.882 201 D CB -0.427 40.329 40.800 -0.073 0.000 0.918 201 D HN 0.351 nan 8.370 nan 0.000 0.503 202 Y N -0.041 120.290 120.300 0.052 0.000 2.457 202 Y HA 0.207 4.761 4.550 0.006 0.000 0.263 202 Y C 0.830 176.753 175.900 0.040 0.000 1.164 202 Y CA 0.206 58.327 58.100 0.034 0.000 1.274 202 Y CB 0.542 39.013 38.460 0.018 0.000 1.097 202 Y HN -0.214 nan 8.280 nan 0.000 0.523 203 K N -0.967 119.541 120.400 0.181 0.000 3.045 203 K HA 0.293 4.617 4.320 0.006 0.000 0.211 203 K C -0.374 176.265 176.600 0.064 0.000 1.141 203 K CA 0.006 56.377 56.287 0.141 0.000 1.036 203 K CB 0.128 32.755 32.500 0.212 0.000 0.851 203 K HN 0.144 nan 8.250 nan 0.000 0.462 204 C N 0.849 120.155 119.300 0.011 0.000 2.976 204 C HA 0.203 4.666 4.460 0.006 0.000 0.274 204 C C 0.518 175.417 174.990 -0.151 0.000 1.487 204 C CA -0.552 58.414 59.018 -0.086 0.000 1.789 204 C CB -0.280 27.429 27.740 -0.052 0.000 2.771 204 C HN 0.149 nan 8.230 nan 0.000 0.551 205 V N 2.928 122.799 119.914 -0.072 0.000 2.470 205 V HA 0.109 4.233 4.120 0.006 0.000 0.276 205 V C 0.508 176.559 176.094 -0.072 0.000 1.040 205 V CA 0.193 62.480 62.300 -0.022 0.000 1.008 205 V CB -0.234 31.606 31.823 0.028 0.000 0.990 205 V HN 0.526 nan 8.190 nan 0.000 0.477 206 H N 3.705 122.785 119.070 0.017 0.000 2.764 206 H HA 0.267 4.827 4.556 0.006 0.000 0.341 206 H C 1.314 176.650 175.328 0.014 0.000 1.072 206 H CA 0.867 56.923 56.048 0.013 0.000 1.444 206 H CB 1.054 30.821 29.762 0.008 0.000 1.458 206 H HN 1.001 nan 8.280 nan 0.000 0.572 207 G N 2.540 111.407 108.800 0.111 0.000 2.137 207 G HA2 -0.218 3.746 3.960 0.006 0.000 0.237 207 G HA3 -0.218 3.746 3.960 0.006 0.000 0.237 207 G C -0.059 174.868 174.900 0.045 0.000 1.002 207 G CA -0.179 44.964 45.100 0.070 0.000 0.702 207 G HN 0.471 nan 8.290 nan 0.000 0.515 208 K N -0.221 120.199 120.400 0.033 0.000 2.498 208 K HA 0.608 4.931 4.320 0.006 0.000 0.254 208 K C 0.734 177.345 176.600 0.018 0.000 0.933 208 K CA -0.161 56.142 56.287 0.026 0.000 0.806 208 K CB 1.871 34.388 32.500 0.028 0.000 1.301 208 K HN 0.425 nan 8.250 nan 0.000 0.432 209 G N 1.731 110.544 108.800 0.020 0.000 2.684 209 G HA2 0.123 4.087 3.960 0.006 0.000 0.255 209 G HA3 0.123 4.087 3.960 0.006 0.000 0.255 209 G C -1.631 173.285 174.900 0.026 0.000 1.219 209 G CA -0.812 44.301 45.100 0.021 0.000 0.901 209 G HN 0.228 nan 8.290 nan 0.000 0.548 210 P HA -0.071 nan 4.420 nan 0.000 0.219 210 P C 1.787 179.117 177.300 0.050 0.000 1.146 210 P CA 2.039 65.168 63.100 0.049 0.000 0.808 210 P CB 0.122 31.855 31.700 0.056 0.000 0.779 211 T N -4.985 109.591 114.554 0.037 0.000 3.105 211 T HA 0.202 4.556 4.350 0.006 0.000 0.253 211 T C 0.882 175.594 174.700 0.020 0.000 1.047 211 T CA -0.002 62.114 62.100 0.026 0.000 0.944 211 T CB -0.413 68.466 68.868 0.018 0.000 1.016 211 T HN 0.109 nan 8.240 nan 0.000 0.544 212 E N 0.709 120.925 120.200 0.026 0.000 2.624 212 E HA 0.178 4.532 4.350 0.006 0.000 0.210 212 E C 0.246 176.865 176.600 0.033 0.000 0.997 212 E CA -0.364 56.051 56.400 0.026 0.000 0.999 212 E CB 0.474 30.189 29.700 0.025 0.000 1.040 212 E HN 0.454 nan 8.360 nan 0.000 0.469 213 Q N 0.193 120.017 119.800 0.040 0.000 2.222 213 Q HA 0.226 4.569 4.340 0.006 0.000 0.211 213 Q C 1.582 177.621 176.000 0.065 0.000 1.013 213 Q CA -0.195 55.641 55.803 0.056 0.000 0.993 213 Q CB 0.936 29.715 28.738 0.070 0.000 1.151 213 Q HN 0.177 nan 8.270 nan 0.000 0.544 214 L N -0.244 121.039 121.223 0.100 0.000 2.012 214 L HA -0.100 4.243 4.340 0.006 0.000 0.210 214 L C 0.733 177.648 176.870 0.074 0.000 1.073 214 L CA 1.030 55.943 54.840 0.122 0.000 0.748 214 L CB -0.084 42.118 42.059 0.239 0.000 0.891 214 L HN 0.166 nan 8.230 nan 0.000 0.431 215 V N -0.702 119.256 119.914 0.074 0.000 2.459 215 V HA 0.265 4.389 4.120 0.006 0.000 0.295 215 V C -0.079 176.025 176.094 0.017 0.000 1.029 215 V CA -0.459 61.841 62.300 0.000 0.000 0.874 215 V CB 1.632 33.418 31.823 -0.061 0.000 0.985 215 V HN 0.131 nan 8.190 nan 0.000 0.438 216 S N 6.015 121.707 115.700 -0.013 0.000 2.475 216 S HA 0.541 5.015 4.470 0.006 0.000 0.298 216 S C -1.689 172.914 174.600 0.004 0.000 1.119 216 S CA -1.558 56.637 58.200 -0.007 0.000 1.085 216 S CB 1.848 65.021 63.200 -0.044 0.000 1.028 216 S HN 0.647 nan 8.310 nan 0.000 0.489 217 P HA 0.101 nan 4.420 nan 0.000 0.255 217 P C -0.020 177.365 177.300 0.141 0.000 1.248 217 P CA 0.038 63.222 63.100 0.140 0.000 0.807 217 P CB -0.004 31.799 31.700 0.172 0.000 1.150 218 E N 2.722 122.931 120.200 0.015 0.000 2.351 218 E HA 0.117 4.471 4.350 0.006 0.000 0.266 218 E C -1.891 174.594 176.600 -0.191 0.000 1.031 218 E CA -2.015 54.351 56.400 -0.057 0.000 0.911 218 E CB 0.598 30.267 29.700 -0.050 0.000 0.986 218 E HN 0.196 nan 8.360 nan 0.000 0.446 219 P HA 0.118 nan 4.420 nan 0.000 0.278 219 P C -1.004 176.189 177.300 -0.179 0.000 1.258 219 P CA -0.280 62.533 63.100 -0.478 0.000 0.811 219 P CB 0.941 31.973 31.700 -1.113 0.000 1.063 220 E N 0.484 120.671 120.200 -0.021 0.000 2.156 220 E HA 0.424 4.777 4.350 0.006 0.000 0.279 220 E C -1.228 175.364 176.600 -0.014 0.000 0.965 220 E CA -0.840 55.574 56.400 0.023 0.000 0.789 220 E CB 1.023 30.833 29.700 0.184 0.000 1.098 220 E HN 0.126 nan 8.360 nan 0.000 0.397 221 V N 4.337 124.154 119.914 -0.161 0.000 2.588 221 V HA 0.376 4.500 4.120 0.006 0.000 0.304 221 V C -1.126 174.772 176.094 -0.327 0.000 1.042 221 V CA -0.833 61.417 62.300 -0.083 0.000 0.877 221 V CB 1.660 33.483 31.823 0.002 0.000 0.996 221 V HN 0.732 nan 8.190 nan 0.000 0.425 222 H N 1.421 120.580 119.070 0.148 0.000 2.689 222 H HA 0.446 5.005 4.556 0.006 0.000 0.346 222 H C -0.972 174.372 175.328 0.027 0.000 1.037 222 H CA -0.568 55.491 56.048 0.018 0.000 1.234 222 H CB 1.648 31.293 29.762 -0.195 0.000 1.572 222 H HN 0.677 nan 8.280 nan 0.000 0.524 223 D N 3.264 123.743 120.400 0.133 0.000 2.277 223 D HA 0.229 4.873 4.640 0.006 0.000 0.249 223 D C -0.555 175.725 176.300 -0.032 0.000 1.134 223 D CA -0.201 53.819 54.000 0.034 0.000 0.863 223 D CB 0.622 41.474 40.800 0.085 0.000 1.143 223 D HN 0.445 nan 8.370 nan 0.000 0.458 224 I N 3.168 123.686 120.570 -0.086 0.000 2.418 224 I HA 0.171 4.344 4.170 0.006 0.000 0.287 224 I C 0.396 176.458 176.117 -0.092 0.000 1.008 224 I CA -0.826 60.434 61.300 -0.067 0.000 1.104 224 I CB 1.693 39.651 38.000 -0.071 0.000 1.264 224 I HN 0.244 nan 8.210 nan 0.000 0.438 225 E N 6.276 126.422 120.200 -0.089 0.000 2.366 225 E HA 0.140 4.494 4.350 0.006 0.000 0.266 225 E C -0.241 176.186 176.600 -0.288 0.000 1.015 225 E CA -0.190 56.045 56.400 -0.275 0.000 0.906 225 E CB 0.748 30.325 29.700 -0.204 0.000 0.979 225 E HN 0.394 nan 8.360 nan 0.000 0.443 226 R N 1.391 121.671 120.500 -0.367 0.000 2.694 226 R HA 0.111 4.454 4.340 0.006 0.000 0.268 226 R C 0.003 176.120 176.300 -0.305 0.000 1.061 226 R CA 0.165 56.063 56.100 -0.337 0.000 1.133 226 R CB 0.761 30.876 30.300 -0.307 0.000 1.020 226 R HN 0.290 nan 8.270 nan 0.000 0.475 227 S N 0.774 116.270 115.700 -0.339 0.000 2.774 227 S HA 0.072 4.545 4.470 0.006 0.000 0.297 227 S C 0.522 174.964 174.600 -0.262 0.000 1.143 227 S CA -0.713 57.324 58.200 -0.271 0.000 1.090 227 S CB 1.361 64.396 63.200 -0.274 0.000 1.019 227 S HN 0.685 nan 8.310 nan 0.000 0.482 228 E N 3.923 124.015 120.200 -0.180 0.000 2.110 228 E HA -0.145 4.208 4.350 0.006 0.000 0.193 228 E C 1.331 177.872 176.600 -0.098 0.000 0.988 228 E CA 2.005 58.332 56.400 -0.122 0.000 0.804 228 E CB 0.023 29.679 29.700 -0.073 0.000 0.745 228 E HN 0.841 nan 8.360 nan 0.000 0.458 229 E N -0.507 119.633 120.200 -0.100 0.000 2.072 229 E HA -0.109 4.244 4.350 0.006 0.000 0.190 229 E C 1.297 177.844 176.600 -0.087 0.000 0.982 229 E CA 1.357 57.712 56.400 -0.075 0.000 0.803 229 E CB 0.093 29.754 29.700 -0.065 0.000 0.755 229 E HN 0.263 nan 8.360 nan 0.000 0.453 230 D N 0.064 120.382 120.400 -0.137 0.000 2.380 230 D HA -0.002 4.641 4.640 0.006 0.000 0.212 230 D C -0.260 175.920 176.300 -0.199 0.000 1.021 230 D CA 0.271 54.181 54.000 -0.151 0.000 0.884 230 D CB 0.065 40.761 40.800 -0.173 0.000 1.001 230 D HN -0.025 nan 8.370 nan 0.000 0.506 231 D N 1.314 121.532 120.400 -0.303 0.000 2.434 231 D HA 0.037 4.681 4.640 0.006 0.000 0.252 231 D C 1.165 177.371 176.300 -0.157 0.000 1.185 231 D CA 0.448 54.184 54.000 -0.441 0.000 0.886 231 D CB 1.270 41.455 40.800 -1.026 0.000 1.148 231 D HN 0.169 nan 8.370 nan 0.000 0.483 232 Q N 1.618 121.407 119.800 -0.018 0.000 2.514 232 Q HA 0.197 4.541 4.340 0.006 0.000 0.208 232 Q C -0.056 176.220 176.000 0.461 0.000 0.938 232 Q CA 0.290 56.195 55.803 0.171 0.000 0.892 232 Q CB 0.702 29.447 28.738 0.010 0.000 1.050 232 Q HN 0.598 nan 8.270 nan 0.000 0.595 233 F N -1.646 118.504 119.950 0.333 0.000 2.744 233 F HA 0.570 5.100 4.527 0.006 0.000 0.311 233 F C -1.662 174.303 175.800 0.274 0.000 1.144 233 F CA -1.382 56.767 58.000 0.249 0.000 0.938 233 F CB 0.890 39.945 39.000 0.091 0.000 1.292 233 F HN -0.235 nan 8.300 nan 0.000 0.444 234 I N 2.766 123.592 120.570 0.426 0.000 2.474 234 I HA 0.534 4.707 4.170 0.006 0.000 0.294 234 I C -0.881 175.450 176.117 0.357 0.000 1.005 234 I CA -0.819 60.709 61.300 0.381 0.000 1.113 234 I CB 2.075 40.224 38.000 0.247 0.000 1.289 234 I HN 0.523 nan 8.210 nan 0.000 0.436 235 I N 6.743 127.567 120.570 0.423 0.000 2.378 235 I HA 0.422 4.596 4.170 0.006 0.000 0.291 235 I C -0.774 175.577 176.117 0.390 0.000 0.992 235 I CA -0.464 61.046 61.300 0.351 0.000 1.154 235 I CB 1.471 39.707 38.000 0.392 0.000 1.315 235 I HN 0.268 nan 8.210 nan 0.000 0.448 236 L N 6.308 127.684 121.223 0.256 0.000 2.346 236 L HA 0.932 5.276 4.340 0.006 0.000 0.276 236 L C -0.295 176.706 176.870 0.217 0.000 1.006 236 L CA -0.501 54.505 54.840 0.277 0.000 0.817 236 L CB 1.839 43.984 42.059 0.143 0.000 1.272 236 L HN 0.716 nan 8.230 nan 0.000 0.421 237 A N 1.262 124.284 122.820 0.336 0.000 2.604 237 A HA 0.638 4.962 4.320 0.006 0.000 0.295 237 A C -0.449 177.304 177.584 0.282 0.000 1.067 237 A CA -0.726 51.399 52.037 0.148 0.000 0.683 237 A CB 1.043 19.897 19.000 -0.243 0.000 1.281 237 A HN 0.893 nan 8.150 nan 0.000 0.407 238 C N 0.636 120.024 119.300 0.148 0.000 2.639 238 C HA 0.537 5.000 4.460 0.006 0.000 0.360 238 C C 1.556 176.691 174.990 0.241 0.000 1.351 238 C CA 0.492 59.630 59.018 0.199 0.000 2.408 238 C CB 0.134 27.955 27.740 0.136 0.000 2.517 238 C HN 0.980 nan 8.230 nan 0.000 0.696 239 D N 0.340 120.900 120.400 0.267 0.000 2.309 239 D HA -0.025 4.618 4.640 0.006 0.000 0.212 239 D C 1.925 178.311 176.300 0.144 0.000 0.968 239 D CA 1.578 55.736 54.000 0.264 0.000 0.882 239 D CB -1.011 39.907 40.800 0.197 0.000 0.918 239 D HN 0.880 nan 8.370 nan 0.000 0.503 240 G N 0.555 109.409 108.800 0.090 0.000 2.462 240 G HA2 -0.168 3.796 3.960 0.006 0.000 0.220 240 G HA3 -0.168 3.796 3.960 0.006 0.000 0.220 240 G C 1.541 176.426 174.900 -0.025 0.000 1.121 240 G CA 0.676 45.803 45.100 0.046 0.000 0.758 240 G HN 0.280 nan 8.290 nan 0.000 0.559 241 I N -0.782 119.718 120.570 -0.117 0.000 2.364 241 I HA 0.049 4.222 4.170 0.006 0.000 0.241 241 I C 2.385 178.353 176.117 -0.248 0.000 1.082 241 I CA 0.498 61.626 61.300 -0.287 0.000 1.401 241 I CB -1.216 36.447 38.000 -0.562 0.000 1.126 241 I HN 0.300 nan 8.210 nan 0.000 0.429 242 W N 1.732 123.037 121.300 0.008 0.000 2.421 242 W HA -0.142 4.522 4.660 0.006 0.000 0.270 242 W C 1.986 178.494 176.519 -0.019 0.000 1.233 242 W CA 0.196 57.535 57.345 -0.011 0.000 1.226 242 W CB -0.593 28.860 29.460 -0.011 0.000 1.121 242 W HN 0.138 nan 8.180 nan 0.000 0.579 243 D N 0.001 120.500 120.400 0.164 0.000 2.218 243 D HA -0.145 4.499 4.640 0.006 0.000 0.204 243 D C 2.195 178.526 176.300 0.052 0.000 0.976 243 D CA 1.905 55.963 54.000 0.096 0.000 0.853 243 D CB -0.257 40.586 40.800 0.072 0.000 0.939 243 D HN 0.286 nan 8.370 nan 0.000 0.481 244 V N -3.867 116.062 119.914 0.024 0.000 3.604 244 V HA 0.338 4.462 4.120 0.006 0.000 0.277 244 V C 0.575 176.656 176.094 -0.022 0.000 1.399 244 V CA -0.165 62.129 62.300 -0.010 0.000 1.034 244 V CB 0.246 32.049 31.823 -0.033 0.000 0.824 244 V HN -0.124 nan 8.190 nan 0.000 0.439 245 M N 1.352 120.948 119.600 -0.007 0.000 2.326 245 M HA 0.717 5.200 4.480 0.006 0.000 0.306 245 M C 0.338 176.718 176.300 0.134 0.000 1.054 245 M CA -0.184 55.118 55.300 0.004 0.000 0.922 245 M CB 2.101 34.653 32.600 -0.080 0.000 1.632 245 M HN 0.258 nan 8.290 nan 0.000 0.436 246 G N 1.082 109.947 108.800 0.108 0.000 2.580 246 G HA2 0.209 4.173 3.960 0.006 0.000 0.278 246 G HA3 0.209 4.173 3.960 0.006 0.000 0.278 246 G C 0.497 175.516 174.900 0.197 0.000 1.212 246 G CA -0.525 44.647 45.100 0.121 0.000 0.939 246 G HN 0.780 nan 8.290 nan 0.000 0.513 247 N N 0.113 118.847 118.700 0.056 0.000 2.018 247 N HA -0.143 4.600 4.740 0.006 0.000 0.196 247 N C 1.958 177.525 175.510 0.095 0.000 1.043 247 N CA 1.628 54.707 53.050 0.047 0.000 0.856 247 N CB -0.297 37.990 38.487 -0.335 0.000 1.042 247 N HN 0.632 nan 8.380 nan 0.000 0.423 248 E N 1.018 121.230 120.200 0.020 0.000 2.051 248 E HA -0.096 4.258 4.350 0.006 0.000 0.192 248 E C 1.907 178.564 176.600 0.094 0.000 0.991 248 E CA 0.943 57.372 56.400 0.049 0.000 0.799 248 E CB -0.119 29.588 29.700 0.012 0.000 0.748 248 E HN 0.423 nan 8.360 nan 0.000 0.449 249 E N -0.189 120.060 120.200 0.082 0.000 2.065 249 E HA -0.250 4.104 4.350 0.006 0.000 0.201 249 E C 2.048 178.739 176.600 0.152 0.000 1.016 249 E CA 1.322 57.776 56.400 0.089 0.000 0.818 249 E CB -0.214 29.513 29.700 0.044 0.000 0.749 249 E HN 0.123 nan 8.360 nan 0.000 0.453 250 L N 0.608 121.933 121.223 0.169 0.000 2.072 250 L HA -0.114 4.230 4.340 0.006 0.000 0.205 250 L C 2.419 179.451 176.870 0.270 0.000 1.079 250 L CA 1.453 56.415 54.840 0.204 0.000 0.752 250 L CB -0.591 41.536 42.059 0.114 0.000 0.906 250 L HN 0.247 nan 8.230 nan 0.000 0.436 251 C N -0.155 119.320 119.300 0.290 0.000 2.432 251 C HA -0.168 4.296 4.460 0.006 0.000 0.277 251 C C 2.477 177.655 174.990 0.313 0.000 1.249 251 C CA 1.218 60.455 59.018 0.366 0.000 1.725 251 C CB -0.979 26.926 27.740 0.274 0.000 2.028 251 C HN 0.620 nan 8.230 nan 0.000 0.477 252 D N -0.463 120.070 120.400 0.222 0.000 2.117 252 D HA -0.112 4.532 4.640 0.006 0.000 0.197 252 D C 1.805 178.213 176.300 0.180 0.000 0.987 252 D CA 1.159 55.266 54.000 0.178 0.000 0.829 252 D CB -0.648 40.236 40.800 0.141 0.000 0.961 252 D HN 0.533 nan 8.370 nan 0.000 0.460 253 F N 1.422 121.400 119.950 0.046 0.000 2.069 253 F HA -0.222 4.309 4.527 0.006 0.000 0.298 253 F C 2.237 178.022 175.800 -0.026 0.000 1.113 253 F CA 0.993 58.997 58.000 0.006 0.000 1.214 253 F CB -0.582 38.413 39.000 -0.010 0.000 0.978 253 F HN -0.200 nan 8.300 nan 0.000 0.474 254 V N 0.914 120.747 119.914 -0.136 0.000 2.255 254 V HA -0.337 3.787 4.120 0.006 0.000 0.247 254 V C 2.603 178.466 176.094 -0.385 0.000 1.051 254 V CA 2.280 64.358 62.300 -0.370 0.000 1.018 254 V CB -0.821 30.784 31.823 -0.364 0.000 0.641 254 V HN 0.315 nan 8.190 nan 0.000 0.445 255 R N 0.688 121.090 120.500 -0.163 0.000 2.162 255 R HA -0.299 4.045 4.340 0.006 0.000 0.245 255 R C 2.648 178.883 176.300 -0.108 0.000 1.129 255 R CA 2.626 58.704 56.100 -0.037 0.000 0.940 255 R CB -0.634 29.743 30.300 0.129 0.000 0.875 255 R HN 0.684 nan 8.270 nan 0.000 0.437 256 S N -0.038 115.590 115.700 -0.120 0.000 2.387 256 S HA -0.154 4.319 4.470 0.006 0.000 0.230 256 S C 1.935 176.406 174.600 -0.215 0.000 1.035 256 S CA 1.043 59.164 58.200 -0.132 0.000 1.014 256 S CB -0.286 62.863 63.200 -0.086 0.000 0.836 256 S HN 0.323 nan 8.310 nan 0.000 0.466 257 R N 1.181 121.459 120.500 -0.368 0.000 2.075 257 R HA 0.278 4.622 4.340 0.006 0.000 0.226 257 R C 2.432 178.587 176.300 -0.240 0.000 1.114 257 R CA 0.953 56.837 56.100 -0.359 0.000 0.972 257 R CB -1.367 28.620 30.300 -0.521 0.000 0.869 257 R HN 0.471 nan 8.270 nan 0.000 0.437 258 L N 0.954 122.030 121.223 -0.244 0.000 2.191 258 L HA -0.125 4.219 4.340 0.006 0.000 0.212 258 L C 1.747 178.550 176.870 -0.111 0.000 1.103 258 L CA 1.202 55.933 54.840 -0.182 0.000 0.769 258 L CB -0.326 41.608 42.059 -0.208 0.000 0.908 258 L HN 0.197 nan 8.230 nan 0.000 0.438 259 E N -0.907 119.235 120.200 -0.096 0.000 2.516 259 E HA -0.082 4.271 4.350 0.006 0.000 0.199 259 E C 1.653 178.218 176.600 -0.058 0.000 1.069 259 E CA 0.232 56.596 56.400 -0.059 0.000 0.876 259 E CB 0.378 30.053 29.700 -0.043 0.000 0.843 259 E HN 0.306 nan 8.360 nan 0.000 0.530 260 V N -0.304 119.564 119.914 -0.077 0.000 3.359 260 V HA 0.051 4.174 4.120 0.006 0.000 0.245 260 V C 0.408 176.463 176.094 -0.065 0.000 1.247 260 V CA 0.768 63.029 62.300 -0.065 0.000 1.145 260 V CB 1.309 33.090 31.823 -0.070 0.000 0.906 260 V HN 0.109 nan 8.190 nan 0.000 0.464 261 T N -0.378 114.126 114.554 -0.084 0.000 2.903 261 T HA 0.428 4.782 4.350 0.006 0.000 0.299 261 T C -0.397 174.251 174.700 -0.087 0.000 1.093 261 T CA -0.156 61.897 62.100 -0.078 0.000 1.002 261 T CB 2.023 70.841 68.868 -0.083 0.000 1.127 261 T HN 0.285 nan 8.240 nan 0.000 0.488 262 D N -1.198 119.158 120.400 -0.074 0.000 2.402 262 D HA 0.079 4.723 4.640 0.006 0.000 0.216 262 D C -0.112 176.138 176.300 -0.084 0.000 1.128 262 D CA -0.263 53.691 54.000 -0.076 0.000 0.833 262 D CB 0.149 40.915 40.800 -0.057 0.000 0.971 262 D HN 0.426 nan 8.370 nan 0.000 0.503 263 D N 1.243 121.592 120.400 -0.084 0.000 2.374 263 D HA 0.067 4.711 4.640 0.006 0.000 0.240 263 D C 1.199 177.437 176.300 -0.102 0.000 1.229 263 D CA -0.231 53.717 54.000 -0.086 0.000 0.895 263 D CB 0.736 41.494 40.800 -0.071 0.000 1.046 263 D HN 0.102 nan 8.370 nan 0.000 0.498 264 L N 2.725 123.879 121.223 -0.114 0.000 2.179 264 L HA -0.032 4.311 4.340 0.006 0.000 0.208 264 L C 2.086 178.890 176.870 -0.111 0.000 1.096 264 L CA 0.567 55.331 54.840 -0.126 0.000 0.779 264 L CB -0.117 41.861 42.059 -0.136 0.000 0.922 264 L HN 0.388 nan 8.230 nan 0.000 0.443 265 E N 0.476 120.616 120.200 -0.100 0.000 2.110 265 E HA -0.245 4.109 4.350 0.006 0.000 0.193 265 E C 2.139 178.699 176.600 -0.068 0.000 0.988 265 E CA 1.023 57.376 56.400 -0.077 0.000 0.804 265 E CB 0.038 29.695 29.700 -0.070 0.000 0.745 265 E HN 0.307 nan 8.360 nan 0.000 0.458 266 K N 0.785 121.142 120.400 -0.071 0.000 2.057 266 K HA -0.130 4.194 4.320 0.006 0.000 0.207 266 K C 2.080 178.637 176.600 -0.072 0.000 1.049 266 K CA 0.960 57.210 56.287 -0.061 0.000 0.931 266 K CB 0.082 32.546 32.500 -0.061 0.000 0.714 266 K HN -0.021 nan 8.250 nan 0.000 0.440 267 V N 0.820 120.671 119.914 -0.106 0.000 2.343 267 V HA -0.331 3.793 4.120 0.006 0.000 0.247 267 V C 2.447 178.480 176.094 -0.102 0.000 1.051 267 V CA 1.677 63.891 62.300 -0.143 0.000 1.036 267 V CB -0.485 31.216 31.823 -0.203 0.000 0.654 267 V HN 0.489 nan 8.190 nan 0.000 0.451 268 C N 0.093 119.341 119.300 -0.086 0.000 2.440 268 C HA -0.079 4.385 4.460 0.006 0.000 0.278 268 C C 2.694 177.660 174.990 -0.041 0.000 1.295 268 C CA 0.752 59.731 59.018 -0.065 0.000 1.738 268 C CB -1.396 26.303 27.740 -0.068 0.000 1.987 268 C HN 0.616 nan 8.230 nan 0.000 0.492 269 N N 1.117 119.796 118.700 -0.035 0.000 2.120 269 N HA -0.122 4.621 4.740 0.006 0.000 0.188 269 N C 1.636 177.146 175.510 0.001 0.000 1.024 269 N CA 1.317 54.354 53.050 -0.021 0.000 0.852 269 N CB -0.453 38.024 38.487 -0.018 0.000 1.003 269 N HN 0.625 nan 8.380 nan 0.000 0.424 270 E N 0.054 120.269 120.200 0.025 0.000 2.072 270 E HA -0.076 4.278 4.350 0.006 0.000 0.191 270 E C 1.959 178.671 176.600 0.187 0.000 0.985 270 E CA 0.695 57.159 56.400 0.106 0.000 0.801 270 E CB 0.040 29.797 29.700 0.094 0.000 0.750 270 E HN 0.055 nan 8.360 nan 0.000 0.452 271 V N 0.965 120.980 119.914 0.170 0.000 2.255 271 V HA -0.260 3.863 4.120 0.006 0.000 0.247 271 V C 2.343 178.420 176.094 -0.029 0.000 1.051 271 V CA 1.485 63.868 62.300 0.138 0.000 1.018 271 V CB -0.440 31.410 31.823 0.045 0.000 0.641 271 V HN 0.141 nan 8.190 nan 0.000 0.445 272 V N 0.036 119.916 119.914 -0.056 0.000 2.295 272 V HA -0.256 3.868 4.120 0.006 0.000 0.246 272 V C 2.300 178.294 176.094 -0.167 0.000 1.049 272 V CA 2.264 64.502 62.300 -0.103 0.000 1.024 272 V CB -0.665 31.112 31.823 -0.076 0.000 0.648 272 V HN 0.561 nan 8.190 nan 0.000 0.447 273 D N -0.292 120.006 120.400 -0.169 0.000 2.097 273 D HA -0.128 4.515 4.640 0.006 0.000 0.197 273 D C 2.310 178.358 176.300 -0.420 0.000 0.984 273 D CA 1.798 55.590 54.000 -0.347 0.000 0.826 273 D CB -0.452 40.286 40.800 -0.103 0.000 0.973 273 D HN 0.366 nan 8.370 nan 0.000 0.460 274 T N 0.020 114.497 114.554 -0.129 0.000 2.699 274 T HA -0.174 4.179 4.350 0.006 0.000 0.268 274 T C 2.205 176.808 174.700 -0.162 0.000 1.036 274 T CA 1.018 63.055 62.100 -0.105 0.000 1.147 274 T CB -0.477 68.240 68.868 -0.252 0.000 0.862 274 T HN 0.238 nan 8.240 nan 0.000 0.446 275 C N 0.874 120.060 119.300 -0.191 0.000 2.457 275 C HA 0.142 4.605 4.460 0.006 0.000 0.278 275 C C 2.621 177.527 174.990 -0.141 0.000 1.309 275 C CA -0.104 58.821 59.018 -0.156 0.000 1.735 275 C CB -1.243 26.407 27.740 -0.151 0.000 1.992 275 C HN 0.500 nan 8.230 nan 0.000 0.493 276 L N 0.375 121.450 121.223 -0.247 0.000 2.017 276 L HA -0.145 4.198 4.340 0.006 0.000 0.208 276 L C 2.250 179.038 176.870 -0.137 0.000 1.073 276 L CA 2.331 57.030 54.840 -0.234 0.000 0.745 276 L CB -1.010 40.788 42.059 -0.436 0.000 0.894 276 L HN 0.347 nan 8.230 nan 0.000 0.432 277 Y N 0.197 120.502 120.300 0.008 0.000 2.509 277 Y HA -0.094 4.460 4.550 0.006 0.000 0.293 277 Y C 2.414 178.298 175.900 -0.027 0.000 1.133 277 Y CA 0.498 58.596 58.100 -0.004 0.000 1.283 277 Y CB -0.611 37.834 38.460 -0.024 0.000 1.001 277 Y HN 0.187 nan 8.280 nan 0.000 0.555 278 K N -0.574 119.857 120.400 0.051 0.000 2.487 278 K HA 0.205 4.529 4.320 0.006 0.000 0.192 278 K C 1.213 177.811 176.600 -0.004 0.000 1.027 278 K CA 0.659 56.947 56.287 0.002 0.000 1.054 278 K CB 0.005 32.476 32.500 -0.049 0.000 0.824 278 K HN 0.410 nan 8.250 nan 0.000 0.510 279 G N 0.898 109.706 108.800 0.014 0.000 2.175 279 G HA2 -0.217 3.746 3.960 0.006 0.000 0.182 279 G HA3 -0.217 3.746 3.960 0.006 0.000 0.182 279 G C -0.031 174.853 174.900 -0.026 0.000 1.003 279 G CA -0.080 45.011 45.100 -0.014 0.000 0.666 279 G HN 0.223 nan 8.290 nan 0.000 0.506 280 S N -0.002 115.703 115.700 0.007 0.000 2.510 280 S HA 0.520 4.993 4.470 0.006 0.000 0.279 280 S C 1.330 175.994 174.600 0.106 0.000 1.284 280 S CA 0.022 58.241 58.200 0.031 0.000 1.059 280 S CB 0.457 63.665 63.200 0.014 0.000 0.901 280 S HN 0.411 nan 8.310 nan 0.000 0.491 281 R N 2.466 123.024 120.500 0.096 0.000 2.577 281 R HA 0.231 4.575 4.340 0.006 0.000 0.344 281 R C -0.579 175.937 176.300 0.361 0.000 1.037 281 R CA -0.319 55.883 56.100 0.170 0.000 1.102 281 R CB 0.359 30.525 30.300 -0.222 0.000 1.313 281 R HN 0.543 nan 8.270 nan 0.000 0.561 282 D N 0.374 120.916 120.400 0.236 0.000 2.384 282 D HA 0.147 4.790 4.640 0.006 0.000 0.250 282 D C -0.479 175.915 176.300 0.156 0.000 1.029 282 D CA -0.665 53.453 54.000 0.197 0.000 0.990 282 D CB 0.897 41.779 40.800 0.137 0.000 1.175 282 D HN -0.061 nan 8.370 nan 0.000 0.532 283 N N 0.621 119.397 118.700 0.127 0.000 2.353 283 N HA 0.098 4.842 4.740 0.006 0.000 0.248 283 N C -0.364 175.186 175.510 0.066 0.000 1.240 283 N CA 0.488 53.591 53.050 0.090 0.000 0.862 283 N CB 0.513 39.050 38.487 0.084 0.000 1.086 283 N HN 0.292 nan 8.380 nan 0.000 0.453 284 M N 1.370 120.994 119.600 0.040 0.000 2.263 284 M HA 0.282 4.766 4.480 0.006 0.000 0.295 284 M C -1.197 175.109 176.300 0.010 0.000 1.028 284 M CA -0.442 54.863 55.300 0.009 0.000 0.921 284 M CB 2.041 34.624 32.600 -0.028 0.000 1.601 284 M HN 0.349 nan 8.290 nan 0.000 0.440 285 S N 2.282 117.986 115.700 0.007 0.000 2.594 285 S HA 0.759 5.233 4.470 0.006 0.000 0.296 285 S C -0.897 173.686 174.600 -0.028 0.000 1.124 285 S CA -0.778 57.428 58.200 0.010 0.000 1.011 285 S CB 1.950 65.195 63.200 0.076 0.000 1.016 285 S HN 0.455 nan 8.310 nan 0.000 0.485 286 V N 4.081 123.960 119.914 -0.057 0.000 2.656 286 V HA 0.601 4.725 4.120 0.006 0.000 0.307 286 V C -0.631 175.425 176.094 -0.062 0.000 1.051 286 V CA -0.693 61.568 62.300 -0.065 0.000 0.893 286 V CB 1.644 33.413 31.823 -0.091 0.000 0.999 286 V HN 0.820 nan 8.190 nan 0.000 0.426 287 I N 4.610 125.159 120.570 -0.036 0.000 2.474 287 I HA 0.503 4.676 4.170 0.006 0.000 0.294 287 I C -0.756 175.329 176.117 -0.052 0.000 1.005 287 I CA -0.594 60.679 61.300 -0.046 0.000 1.113 287 I CB 2.085 40.055 38.000 -0.050 0.000 1.289 287 I HN 0.362 nan 8.210 nan 0.000 0.436 288 L N 7.182 128.360 121.223 -0.076 0.000 2.342 288 L HA 0.562 4.905 4.340 0.006 0.000 0.276 288 L C -1.234 175.542 176.870 -0.156 0.000 0.997 288 L CA -0.651 54.135 54.840 -0.091 0.000 0.838 288 L CB 1.407 43.394 42.059 -0.120 0.000 1.224 288 L HN 0.536 nan 8.230 nan 0.000 0.416 289 I N 4.227 124.667 120.570 -0.217 0.000 2.330 289 I HA 0.296 4.470 4.170 0.006 0.000 0.289 289 I C -0.187 175.762 176.117 -0.280 0.000 1.001 289 I CA -0.041 61.023 61.300 -0.394 0.000 1.193 289 I CB 1.369 38.928 38.000 -0.734 0.000 1.345 289 I HN 0.462 nan 8.210 nan 0.000 0.461 290 C N 5.979 125.129 119.300 -0.251 0.000 2.341 290 C HA 0.592 5.056 4.460 0.006 0.000 0.338 290 C C 0.075 174.917 174.990 -0.246 0.000 1.257 290 C CA -0.575 58.370 59.018 -0.122 0.000 1.883 290 C CB 0.182 27.902 27.740 -0.034 0.000 2.334 290 C HN 0.484 nan 8.230 nan 0.000 0.524 291 F N 2.510 122.502 119.950 0.070 0.000 2.408 291 F HA 0.389 4.919 4.527 0.005 0.000 0.325 291 F C -1.165 174.656 175.800 0.034 0.000 1.082 291 F CA -1.895 56.129 58.000 0.039 0.000 1.032 291 F CB 0.217 39.229 39.000 0.019 0.000 1.259 291 F HN 0.395 nan 8.300 nan 0.000 0.503 292 P HA -0.188 nan 4.420 nan 0.000 0.217 292 P C -0.069 177.294 177.300 0.104 0.000 1.148 292 P CA 1.741 64.913 63.100 0.121 0.000 0.834 292 P CB 0.023 31.780 31.700 0.096 0.000 0.783 293 N N -1.237 117.537 118.700 0.122 0.000 2.279 293 N HA 0.287 5.030 4.740 0.006 0.000 0.226 293 N C 0.106 175.687 175.510 0.118 0.000 1.126 293 N CA -0.504 52.597 53.050 0.085 0.000 0.846 293 N CB 0.122 38.632 38.487 0.038 0.000 1.050 293 N HN 0.071 nan 8.380 nan 0.000 0.502 294 A N 1.865 124.787 122.820 0.171 0.000 2.536 294 A HA 0.148 4.472 4.320 0.006 0.000 0.234 294 A C -2.003 175.666 177.584 0.141 0.000 1.076 294 A CA -0.612 51.554 52.037 0.215 0.000 0.769 294 A CB -0.192 18.924 19.000 0.194 0.000 1.020 294 A HN 0.062 nan 8.150 nan 0.000 0.508 295 P HA 0.084 nan 4.420 nan 0.000 0.265 295 P C -0.390 176.929 177.300 0.031 0.000 1.187 295 P CA 0.321 63.471 63.100 0.082 0.000 0.766 295 P CB 0.374 32.121 31.700 0.077 0.000 0.820 296 K N 1.536 121.947 120.400 0.018 0.000 2.123 296 K HA 0.349 4.673 4.320 0.006 0.000 0.248 296 K C -0.403 176.189 176.600 -0.013 0.000 0.969 296 K CA -0.984 55.304 56.287 0.001 0.000 0.882 296 K CB 1.165 33.669 32.500 0.006 0.000 1.080 296 K HN 0.133 nan 8.250 nan 0.000 0.441 297 V N 1.799 121.700 119.914 -0.022 0.000 2.540 297 V HA -0.023 4.101 4.120 0.006 0.000 0.297 297 V C 0.752 176.836 176.094 -0.018 0.000 1.024 297 V CA 0.166 62.450 62.300 -0.027 0.000 1.105 297 V CB 0.814 32.618 31.823 -0.030 0.000 0.938 297 V HN 0.764 nan 8.190 nan 0.000 0.482 298 S N 6.119 121.808 115.700 -0.019 0.000 2.449 298 S HA 0.504 4.978 4.470 0.006 0.000 0.310 298 S C -1.563 173.029 174.600 -0.014 0.000 1.096 298 S CA -1.531 56.661 58.200 -0.013 0.000 1.095 298 S CB 1.969 65.163 63.200 -0.011 0.000 1.007 298 S HN 0.492 nan 8.310 nan 0.000 0.474 299 P HA -0.143 nan 4.420 nan 0.000 0.216 299 P C 1.232 178.527 177.300 -0.009 0.000 1.153 299 P CA 1.173 64.267 63.100 -0.010 0.000 0.858 299 P CB 0.156 31.851 31.700 -0.007 0.000 0.789 300 E N -0.547 119.647 120.200 -0.009 0.000 2.051 300 E HA -0.194 4.159 4.350 0.006 0.000 0.192 300 E C 2.015 178.609 176.600 -0.011 0.000 0.991 300 E CA 1.233 57.628 56.400 -0.008 0.000 0.799 300 E CB -0.607 29.088 29.700 -0.007 0.000 0.748 300 E HN 0.045 nan 8.360 nan 0.000 0.449 301 A N 0.467 123.279 122.820 -0.013 0.000 1.892 301 A HA -0.207 4.116 4.320 0.006 0.000 0.218 301 A C 2.425 179.999 177.584 -0.018 0.000 1.188 301 A CA 1.851 53.878 52.037 -0.017 0.000 0.631 301 A CB -0.914 18.073 19.000 -0.022 0.000 0.822 301 A HN 0.241 nan 8.150 nan 0.000 0.447 302 V N 0.017 119.920 119.914 -0.018 0.000 2.332 302 V HA -0.299 3.825 4.120 0.006 0.000 0.248 302 V C 2.471 178.559 176.094 -0.010 0.000 1.055 302 V CA 2.411 64.701 62.300 -0.017 0.000 1.038 302 V CB -0.725 31.088 31.823 -0.017 0.000 0.651 302 V HN 0.536 nan 8.190 nan 0.000 0.450 303 K N 0.013 120.408 120.400 -0.008 0.000 2.025 303 K HA -0.169 4.155 4.320 0.006 0.000 0.207 303 K C 2.322 178.920 176.600 -0.003 0.000 1.049 303 K CA 1.424 57.708 56.287 -0.004 0.000 0.933 303 K CB -0.233 32.265 32.500 -0.004 0.000 0.714 303 K HN 0.387 nan 8.250 nan 0.000 0.438 304 K N 0.833 121.229 120.400 -0.007 0.000 2.074 304 K HA -0.242 4.082 4.320 0.006 0.000 0.209 304 K C 2.136 178.732 176.600 -0.006 0.000 1.048 304 K CA 1.785 58.066 56.287 -0.010 0.000 0.926 304 K CB -0.050 32.442 32.500 -0.014 0.000 0.713 304 K HN 0.145 nan 8.250 nan 0.000 0.444 305 E N 0.689 120.887 120.200 -0.004 0.000 2.072 305 E HA -0.153 4.200 4.350 0.006 0.000 0.191 305 E C 1.787 178.394 176.600 0.013 0.000 0.985 305 E CA 1.313 57.715 56.400 0.003 0.000 0.801 305 E CB -0.080 29.617 29.700 -0.004 0.000 0.750 305 E HN 0.296 nan 8.360 nan 0.000 0.452 306 A N 0.643 123.469 122.820 0.010 0.000 1.902 306 A HA -0.214 4.110 4.320 0.006 0.000 0.217 306 A C 2.018 179.620 177.584 0.029 0.000 1.181 306 A CA 1.724 53.770 52.037 0.016 0.000 0.623 306 A CB -0.616 18.389 19.000 0.009 0.000 0.818 306 A HN 0.371 nan 8.150 nan 0.000 0.443 307 E N -0.764 119.451 120.200 0.025 0.000 2.085 307 E HA -0.201 4.152 4.350 0.006 0.000 0.194 307 E C 1.928 178.567 176.600 0.066 0.000 0.994 307 E CA 1.312 57.735 56.400 0.039 0.000 0.801 307 E CB -0.249 29.460 29.700 0.015 0.000 0.743 307 E HN 0.518 nan 8.360 nan 0.000 0.453 308 L N 1.358 122.606 121.223 0.041 0.000 2.056 308 L HA -0.160 4.184 4.340 0.006 0.000 0.207 308 L C 1.428 178.365 176.870 0.111 0.000 1.078 308 L CA 1.869 56.744 54.840 0.059 0.000 0.749 308 L CB -0.280 41.791 42.059 0.020 0.000 0.901 308 L HN -0.045 nan 8.230 nan 0.000 0.433 309 D N -0.203 120.241 120.400 0.074 0.000 2.106 309 D HA -0.243 4.400 4.640 0.006 0.000 0.191 309 D C 2.144 178.487 176.300 0.071 0.000 0.997 309 D CA 1.526 55.564 54.000 0.064 0.000 0.834 309 D CB -0.118 40.706 40.800 0.039 0.000 0.956 309 D HN 0.189 nan 8.370 nan 0.000 0.448 310 K N -0.270 120.174 120.400 0.073 0.000 2.063 310 K HA -0.184 4.139 4.320 0.006 0.000 0.208 310 K C 2.164 178.809 176.600 0.075 0.000 1.048 310 K CA 1.029 57.352 56.287 0.060 0.000 0.928 310 K CB -0.771 31.762 32.500 0.055 0.000 0.713 310 K HN 0.229 nan 8.250 nan 0.000 0.442 311 Y N 0.583 120.884 120.300 0.001 0.000 2.181 311 Y HA -0.140 4.414 4.550 0.006 0.000 0.288 311 Y C 1.595 177.497 175.900 0.003 0.000 1.146 311 Y CA 1.872 59.973 58.100 0.002 0.000 1.164 311 Y CB -0.052 38.410 38.460 0.003 0.000 0.982 311 Y HN 0.020 nan 8.280 nan 0.000 0.515 312 L N -0.221 121.093 121.223 0.151 0.000 2.141 312 L HA -0.175 4.169 4.340 0.006 0.000 0.209 312 L C 2.233 179.094 176.870 -0.015 0.000 1.094 312 L CA 1.457 56.337 54.840 0.068 0.000 0.763 312 L CB -0.472 41.646 42.059 0.099 0.000 0.908 312 L HN 0.256 nan 8.230 nan 0.000 0.437 313 E N -0.564 119.630 120.200 -0.010 0.000 2.051 313 E HA -0.214 4.139 4.350 0.006 0.000 0.192 313 E C 2.323 178.885 176.600 -0.063 0.000 0.991 313 E CA 1.655 58.040 56.400 -0.026 0.000 0.799 313 E CB -0.182 29.511 29.700 -0.012 0.000 0.748 313 E HN 0.506 nan 8.360 nan 0.000 0.449 314 C N 0.755 119.993 119.300 -0.103 0.000 2.425 314 C HA -0.031 4.433 4.460 0.006 0.000 0.277 314 C C 2.448 177.335 174.990 -0.173 0.000 1.280 314 C CA 0.189 59.123 59.018 -0.139 0.000 1.744 314 C CB -0.789 26.850 27.740 -0.167 0.000 1.989 314 C HN 0.353 nan 8.230 nan 0.000 0.491 315 R N 0.632 120.992 120.500 -0.233 0.000 2.075 315 R HA -0.068 4.276 4.340 0.006 0.000 0.232 315 R C 2.151 178.401 176.300 -0.083 0.000 1.126 315 R CA 1.071 57.058 56.100 -0.188 0.000 0.963 315 R CB -1.033 29.146 30.300 -0.202 0.000 0.858 315 R HN 0.443 nan 8.270 nan 0.000 0.435 316 V N 1.327 121.211 119.914 -0.050 0.000 2.295 316 V HA -0.238 3.886 4.120 0.006 0.000 0.246 316 V C 2.468 178.550 176.094 -0.020 0.000 1.049 316 V CA 1.933 64.233 62.300 0.001 0.000 1.024 316 V CB -0.501 31.343 31.823 0.035 0.000 0.648 316 V HN 0.397 nan 8.190 nan 0.000 0.447 317 E N -0.127 120.043 120.200 -0.049 0.000 2.070 317 E HA -0.267 4.086 4.350 0.006 0.000 0.197 317 E C 2.226 178.793 176.600 -0.055 0.000 1.004 317 E CA 1.562 57.925 56.400 -0.061 0.000 0.805 317 E CB -0.021 29.640 29.700 -0.065 0.000 0.744 317 E HN 0.545 nan 8.360 nan 0.000 0.451 318 E N 0.281 120.446 120.200 -0.058 0.000 2.107 318 E HA -0.129 4.225 4.350 0.006 0.000 0.191 318 E C 2.220 178.801 176.600 -0.032 0.000 0.982 318 E CA 0.669 57.039 56.400 -0.050 0.000 0.809 318 E CB -0.127 29.535 29.700 -0.063 0.000 0.756 318 E HN 0.464 nan 8.360 nan 0.000 0.459 319 I N 0.897 121.454 120.570 -0.022 0.000 2.252 319 I HA -0.213 3.960 4.170 0.006 0.000 0.245 319 I C 2.147 178.269 176.117 0.008 0.000 1.102 319 I CA 0.837 62.138 61.300 0.002 0.000 1.385 319 I CB -0.190 37.823 38.000 0.022 0.000 1.064 319 I HN 0.010 nan 8.210 nan 0.000 0.414 320 I N 0.721 121.289 120.570 -0.004 0.000 3.241 320 I HA -0.164 4.009 4.170 0.006 0.000 0.280 320 I C 0.436 176.533 176.117 -0.032 0.000 1.320 320 I CA 0.486 61.772 61.300 -0.023 0.000 1.413 320 I CB -0.518 37.437 38.000 -0.076 0.000 1.060 320 I HN 0.276 nan 8.210 nan 0.000 0.500 327 V N 2.960 122.865 119.914 -0.014 0.000 2.350 327 V HA 0.480 4.604 4.120 0.006 0.000 0.276 327 V C -1.623 174.485 176.094 0.023 0.000 1.028 327 V CA -1.036 61.263 62.300 -0.001 0.000 0.860 327 V CB 1.212 33.030 31.823 -0.007 0.000 0.990 327 V HN 0.626 nan 8.190 nan 0.000 0.453 328 P HA 0.172 nan 4.420 nan 0.000 0.267 328 P C -0.627 176.786 177.300 0.188 0.000 1.205 328 P CA -0.237 62.896 63.100 0.056 0.000 0.765 328 P CB 0.594 32.349 31.700 0.092 0.000 0.828 329 D N 2.273 122.744 120.400 0.119 0.000 2.371 329 D HA -0.054 4.590 4.640 0.006 0.000 0.242 329 D C 1.143 177.392 176.300 -0.085 0.000 1.218 329 D CA -0.619 53.447 54.000 0.110 0.000 0.945 329 D CB 0.553 41.399 40.800 0.076 0.000 1.137 329 D HN 0.112 nan 8.370 nan 0.000 0.464 330 L N 1.326 122.245 121.223 -0.507 0.000 2.079 330 L HA -0.180 4.164 4.340 0.006 0.000 0.210 330 L C 2.164 178.877 176.870 -0.261 0.000 1.081 330 L CA 1.444 55.882 54.840 -0.669 0.000 0.752 330 L CB -0.427 41.176 42.059 -0.761 0.000 0.896 330 L HN 0.444 nan 8.230 nan 0.000 0.433 331 V N -0.746 119.083 119.914 -0.142 0.000 2.332 331 V HA -0.358 3.765 4.120 0.006 0.000 0.248 331 V C 2.363 178.383 176.094 -0.124 0.000 1.055 331 V CA 2.232 64.468 62.300 -0.107 0.000 1.038 331 V CB -0.991 30.789 31.823 -0.071 0.000 0.651 331 V HN 0.573 nan 8.190 nan 0.000 0.450 332 H N -1.195 117.835 119.070 -0.067 0.000 2.470 332 H HA -0.000 4.559 4.556 0.006 0.000 0.289 332 H C 2.085 177.399 175.328 -0.024 0.000 1.033 332 H CA 1.302 57.331 56.048 -0.031 0.000 1.331 332 H CB -0.038 29.721 29.762 -0.006 0.000 1.414 332 H HN 0.225 nan 8.280 nan 0.000 0.545 333 V N 0.170 120.123 119.914 0.066 0.000 2.379 333 V HA -0.233 3.891 4.120 0.006 0.000 0.245 333 V C 2.199 178.288 176.094 -0.007 0.000 1.044 333 V CA 1.267 63.594 62.300 0.045 0.000 1.036 333 V CB -0.295 31.569 31.823 0.069 0.000 0.664 333 V HN 0.417 nan 8.190 nan 0.000 0.453 334 M N -0.372 119.193 119.600 -0.059 0.000 2.108 334 M HA -0.179 4.304 4.480 0.006 0.000 0.261 334 M C 2.279 178.546 176.300 -0.054 0.000 1.066 334 M CA 1.735 56.994 55.300 -0.069 0.000 1.107 334 M CB -1.356 31.181 32.600 -0.104 0.000 1.356 334 M HN 0.275 nan 8.290 nan 0.000 0.406 335 R N -0.332 120.126 120.500 -0.071 0.000 2.083 335 R HA -0.140 4.204 4.340 0.006 0.000 0.237 335 R C 2.035 178.318 176.300 -0.029 0.000 1.137 335 R CA 2.194 58.252 56.100 -0.071 0.000 0.951 335 R CB -0.214 30.005 30.300 -0.135 0.000 0.851 335 R HN 0.329 nan 8.270 nan 0.000 0.434 336 T N 1.295 115.847 114.554 -0.003 0.000 2.746 336 T HA -0.094 4.259 4.350 0.006 0.000 0.267 336 T C 1.792 176.500 174.700 0.014 0.000 1.039 336 T CA 1.299 63.409 62.100 0.016 0.000 1.142 336 T CB -0.115 68.774 68.868 0.034 0.000 0.866 336 T HN 0.164 nan 8.240 nan 0.000 0.444 337 L N 0.796 122.026 121.223 0.011 0.000 2.046 337 L HA -0.076 4.268 4.340 0.006 0.000 0.208 337 L C 3.047 179.927 176.870 0.018 0.000 1.077 337 L CA 1.198 56.050 54.840 0.020 0.000 0.747 337 L CB -0.675 41.394 42.059 0.017 0.000 0.896 337 L HN 0.235 nan 8.230 nan 0.000 0.432 338 A N 0.107 122.927 122.820 0.000 0.000 1.908 338 A HA -0.237 4.087 4.320 0.006 0.000 0.218 338 A C 2.494 180.079 177.584 0.002 0.000 1.181 338 A CA 2.092 54.127 52.037 -0.004 0.000 0.627 338 A CB -0.769 18.220 19.000 -0.019 0.000 0.818 338 A HN 0.525 nan 8.150 nan 0.000 0.445 339 S N -0.434 115.267 115.700 0.002 0.000 2.515 339 S HA -0.078 4.396 4.470 0.006 0.000 0.231 339 S C 1.393 176.001 174.600 0.014 0.000 0.987 339 S CA 1.137 59.340 58.200 0.005 0.000 0.936 339 S CB -0.350 62.852 63.200 0.003 0.000 0.766 339 S HN 0.665 nan 8.310 nan 0.000 0.528 340 E N 1.481 121.695 120.200 0.024 0.000 2.358 340 E HA 0.030 4.384 4.350 0.006 0.000 0.195 340 E C -0.336 176.285 176.600 0.036 0.000 1.010 340 E CA 0.022 56.444 56.400 0.037 0.000 0.856 340 E CB -0.189 29.545 29.700 0.057 0.000 0.795 340 E HN 0.516 nan 8.360 nan 0.000 0.504 341 N N 1.102 119.817 118.700 0.025 0.000 2.667 341 N HA -0.216 4.528 4.740 0.006 0.000 0.263 341 N C -0.705 174.817 175.510 0.020 0.000 1.038 341 N CA 0.718 53.779 53.050 0.017 0.000 0.749 341 N CB -1.428 37.065 38.487 0.010 0.000 0.892 341 N HN 0.242 nan 8.380 nan 0.000 0.546 342 I N 1.570 122.158 120.570 0.031 0.000 2.618 342 I HA 0.081 4.255 4.170 0.006 0.000 0.284 342 I C -1.138 174.966 176.117 -0.021 0.000 1.146 342 I CA -1.025 60.290 61.300 0.025 0.000 1.425 342 I CB 0.315 38.361 38.000 0.077 0.000 1.383 342 I HN 0.089 nan 8.210 nan 0.000 0.562 343 P HA 0.216 nan 4.420 nan 0.000 0.278 343 P C -0.218 177.034 177.300 -0.080 0.000 1.258 343 P CA -0.366 62.695 63.100 -0.065 0.000 0.811 343 P CB 1.206 32.860 31.700 -0.077 0.000 1.063 344 S N -2.005 113.665 115.700 -0.049 0.000 3.586 344 S HA -0.133 4.340 4.470 0.006 0.000 0.309 344 S C 0.441 175.031 174.600 -0.017 0.000 1.195 344 S CA 0.406 58.582 58.200 -0.039 0.000 0.895 344 S CB -2.372 60.788 63.200 -0.067 0.000 0.983 344 S HN 0.396 nan 8.310 nan 0.000 0.563 345 L N 1.029 122.252 121.223 -0.000 0.000 2.436 345 L HA 0.366 4.710 4.340 0.006 0.000 0.265 345 L C -1.716 175.188 176.870 0.057 0.000 1.168 345 L CA -2.113 52.743 54.840 0.028 0.000 0.815 345 L CB -0.145 41.929 42.059 0.025 0.000 1.109 345 L HN -0.065 nan 8.230 nan 0.000 0.462 346 P HA 0.033 nan 4.420 nan 0.000 0.265 346 P C -2.463 174.939 177.300 0.170 0.000 1.187 346 P CA -0.661 62.543 63.100 0.173 0.000 0.766 346 P CB -0.213 31.695 31.700 0.347 0.000 0.820 347 P HA 0.050 nan 4.420 nan 0.000 0.271 347 P C 1.091 178.497 177.300 0.177 0.000 1.216 347 P CA 0.751 63.931 63.100 0.132 0.000 0.771 347 P CB 0.499 32.264 31.700 0.109 0.000 0.864 348 G N 3.163 112.006 108.800 0.072 0.000 2.609 348 G HA2 -0.350 3.613 3.960 0.006 0.000 0.235 348 G HA3 -0.350 3.613 3.960 0.006 0.000 0.235 348 G C 1.342 176.131 174.900 -0.186 0.000 1.177 348 G CA 0.555 45.654 45.100 -0.002 0.000 0.707 348 G HN 0.733 nan 8.290 nan 0.000 0.513 349 G N 0.044 108.657 108.800 -0.311 0.000 2.403 349 G HA2 0.281 4.244 3.960 0.006 0.000 0.216 349 G HA3 0.281 4.244 3.960 0.006 0.000 0.216 349 G C 0.770 175.530 174.900 -0.235 0.000 1.154 349 G CA 1.711 46.429 45.100 -0.638 0.000 0.784 349 G HN 1.108 nan 8.290 nan 0.000 0.538 350 E N -1.003 119.148 120.200 -0.081 0.000 3.454 350 E HA -0.254 4.099 4.350 0.006 0.000 0.262 350 E C 1.475 178.065 176.600 -0.016 0.000 1.466 350 E CA 0.835 57.215 56.400 -0.034 0.000 2.118 350 E CB -1.535 28.138 29.700 -0.045 0.000 2.041 350 E HN 0.163 nan 8.360 nan 0.000 0.490 351 L N 0.629 121.844 121.223 -0.014 0.000 2.083 351 L HA -0.170 4.174 4.340 0.006 0.000 0.209 351 L C 2.661 179.524 176.870 -0.012 0.000 1.083 351 L CA 1.724 56.560 54.840 -0.007 0.000 0.752 351 L CB -0.577 41.474 42.059 -0.013 0.000 0.899 351 L HN 0.653 nan 8.230 nan 0.000 0.433 352 A N 0.083 122.896 122.820 -0.012 0.000 1.917 352 A HA -0.262 4.062 4.320 0.006 0.000 0.219 352 A C 2.364 179.996 177.584 0.081 0.000 1.182 352 A CA 2.117 54.177 52.037 0.038 0.000 0.633 352 A CB -0.738 18.282 19.000 0.034 0.000 0.819 352 A HN 0.576 nan 8.150 nan 0.000 0.448 353 S N -1.547 114.156 115.700 0.004 0.000 2.595 353 S HA 0.012 4.485 4.470 0.006 0.000 0.235 353 S C 1.104 175.779 174.600 0.124 0.000 0.974 353 S CA 1.049 59.288 58.200 0.066 0.000 0.942 353 S CB 0.015 63.233 63.200 0.031 0.000 0.766 353 S HN 0.411 nan 8.310 nan 0.000 0.536 354 K N 0.678 121.118 120.400 0.066 0.000 2.413 354 K HA 0.314 4.638 4.320 0.006 0.000 0.204 354 K C 1.470 178.063 176.600 -0.013 0.000 1.041 354 K CA -0.146 56.168 56.287 0.045 0.000 1.082 354 K CB 0.019 32.545 32.500 0.043 0.000 0.871 354 K HN 0.409 nan 8.250 nan 0.000 0.535 355 R N 1.423 121.877 120.500 -0.075 0.000 2.096 355 R HA -0.060 4.283 4.340 0.006 0.000 0.235 355 R C 1.238 177.411 176.300 -0.212 0.000 1.127 355 R CA 1.444 57.393 56.100 -0.251 0.000 0.968 355 R CB 0.145 30.046 30.300 -0.665 0.000 0.861 355 R HN 0.061 nan 8.270 nan 0.000 0.440 356 N N -0.083 118.562 118.700 -0.091 0.000 2.188 356 N HA -0.122 4.622 4.740 0.006 0.000 0.184 356 N C 1.709 177.212 175.510 -0.012 0.000 1.018 356 N CA 1.181 54.217 53.050 -0.023 0.000 0.858 356 N CB -0.175 38.353 38.487 0.069 0.000 0.989 356 N HN 0.063 nan 8.380 nan 0.000 0.426 357 V N 1.460 121.374 119.914 0.000 0.000 2.358 357 V HA -0.119 4.004 4.120 0.006 0.000 0.246 357 V C 2.212 178.309 176.094 0.004 0.000 1.047 357 V CA 1.092 63.398 62.300 0.010 0.000 1.035 357 V CB -0.333 31.505 31.823 0.024 0.000 0.658 357 V HN 0.185 nan 8.190 nan 0.000 0.452 358 I N 0.000 120.563 120.570 -0.011 0.000 2.252 358 I HA -0.227 3.946 4.170 0.006 0.000 0.245 358 I C 2.570 178.693 176.117 0.011 0.000 1.102 358 I CA 1.842 63.139 61.300 -0.005 0.000 1.385 358 I CB -0.278 37.702 38.000 -0.033 0.000 1.064 358 I HN 0.386 nan 8.210 nan 0.000 0.414 359 E N 1.272 121.451 120.200 -0.035 0.000 2.152 359 E HA -0.174 4.180 4.350 0.006 0.000 0.192 359 E C 2.279 178.907 176.600 0.047 0.000 0.983 359 E CA 0.973 57.364 56.400 -0.015 0.000 0.818 359 E CB 0.040 29.679 29.700 -0.103 0.000 0.758 359 E HN 0.458 nan 8.360 nan 0.000 0.467 360 A N 0.597 123.430 122.820 0.021 0.000 1.902 360 A HA -0.141 4.183 4.320 0.006 0.000 0.217 360 A C 2.354 179.954 177.584 0.026 0.000 1.181 360 A CA 1.488 53.538 52.037 0.022 0.000 0.623 360 A CB -0.640 18.367 19.000 0.011 0.000 0.818 360 A HN 0.217 nan 8.150 nan 0.000 0.443 361 V N -1.536 118.397 119.914 0.031 0.000 2.307 361 V HA -0.280 3.844 4.120 0.006 0.000 0.245 361 V C 2.341 178.449 176.094 0.023 0.000 1.045 361 V CA 2.052 64.362 62.300 0.018 0.000 1.024 361 V CB -1.156 30.679 31.823 0.019 0.000 0.651 361 V HN 0.689 nan 8.190 nan 0.000 0.449 362 Y N 2.019 122.289 120.300 -0.049 0.000 2.114 362 Y HA -0.281 4.272 4.550 0.006 0.000 0.282 362 Y C 2.517 178.381 175.900 -0.059 0.000 1.165 362 Y CA 2.186 60.256 58.100 -0.050 0.000 1.148 362 Y CB -0.323 38.110 38.460 -0.045 0.000 0.972 362 Y HN 0.290 nan 8.280 nan 0.000 0.504 363 N N 0.202 118.971 118.700 0.115 0.000 2.223 363 N HA -0.136 4.608 4.740 0.006 0.000 0.185 363 N C 1.824 177.278 175.510 -0.094 0.000 1.016 363 N CA 1.380 54.443 53.050 0.021 0.000 0.863 363 N CB -0.339 38.178 38.487 0.051 0.000 0.983 363 N HN 0.438 nan 8.380 nan 0.000 0.429 364 R N 0.202 120.651 120.500 -0.086 0.000 2.092 364 R HA 0.039 4.383 4.340 0.006 0.000 0.231 364 R C 1.913 178.114 176.300 -0.164 0.000 1.119 364 R CA 0.815 56.850 56.100 -0.108 0.000 0.970 364 R CB -0.225 30.032 30.300 -0.072 0.000 0.864 364 R HN 0.241 nan 8.270 nan 0.000 0.440 365 L N -0.389 120.711 121.223 -0.205 0.000 2.249 365 L HA 0.025 4.369 4.340 0.006 0.000 0.207 365 L C 0.830 177.508 176.870 -0.321 0.000 1.090 365 L CA 0.479 55.175 54.840 -0.241 0.000 0.802 365 L CB 0.028 41.946 42.059 -0.234 0.000 0.947 365 L HN 0.050 nan 8.230 nan 0.000 0.453 366 N N -0.168 118.278 118.700 -0.424 0.000 2.813 366 N HA 0.166 4.910 4.740 0.006 0.000 0.282 366 N C -1.908 173.409 175.510 -0.322 0.000 1.748 366 N CA -1.592 51.206 53.050 -0.420 0.000 0.860 366 N CB 0.675 38.794 38.487 -0.612 0.000 1.204 366 N HN -0.093 nan 8.380 nan 0.000 0.490 367 P HA 0.013 nan 4.420 nan 0.000 0.237 367 P C -0.421 176.728 177.300 -0.251 0.000 1.178 367 P CA 0.796 63.665 63.100 -0.385 0.000 0.766 367 P CB 0.143 31.532 31.700 -0.517 0.000 0.876 368 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 368 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 368 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 368 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 368 Y HN 0.000 nan 8.280 nan 0.000 0.758