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 3fxk_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 3.963 3.960 0.006 0.000 0.244 2 G C 0.000 174.799 174.900 -0.168 0.000 0.946 2 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 3 A N -0.400 122.291 122.820 -0.214 0.000 2.612 3 A HA 0.785 5.108 4.320 0.006 0.000 0.293 3 A C -1.927 175.519 177.584 -0.229 0.000 1.075 3 A CA -0.645 51.273 52.037 -0.199 0.000 0.680 3 A CB 1.045 20.019 19.000 -0.044 0.000 1.279 3 A HN 0.328 nan 8.150 nan 0.000 0.411 4 F N 0.665 120.668 119.950 0.088 0.000 2.425 4 F HA 0.596 5.126 4.527 0.006 0.000 0.331 4 F C 0.425 176.330 175.800 0.175 0.000 1.085 4 F CA -0.900 57.193 58.000 0.155 0.000 1.028 4 F CB 1.121 40.203 39.000 0.137 0.000 1.177 4 F HN 0.345 nan 8.300 nan 0.000 0.487 5 L N 2.237 123.726 121.223 0.444 0.000 2.473 5 L HA 0.071 4.415 4.340 0.006 0.000 0.268 5 L C 1.405 178.496 176.870 0.369 0.000 1.215 5 L CA 0.381 55.398 54.840 0.296 0.000 0.823 5 L CB 0.206 42.376 42.059 0.185 0.000 1.099 5 L HN 0.566 nan 8.230 nan 0.000 0.483 6 D N 0.759 121.301 120.400 0.236 0.000 2.224 6 D HA -0.020 4.624 4.640 0.006 0.000 0.205 6 D C 0.146 176.597 176.300 0.252 0.000 0.965 6 D CA 1.215 55.362 54.000 0.246 0.000 0.852 6 D CB 0.445 41.332 40.800 0.145 0.000 0.947 6 D HN 0.407 nan 8.370 nan 0.000 0.494 7 K N 0.396 120.822 120.400 0.043 0.000 2.469 7 K HA 0.347 4.671 4.320 0.006 0.000 0.254 7 K C -2.696 173.595 176.600 -0.516 0.000 0.939 7 K CA -1.702 54.428 56.287 -0.262 0.000 0.812 7 K CB 3.077 35.496 32.500 -0.135 0.000 1.301 7 K HN -0.191 nan 8.250 nan 0.000 0.433 8 P HA 0.067 nan 4.420 nan 0.000 0.275 8 P C -1.089 175.983 177.300 -0.379 0.000 1.227 8 P CA -0.265 62.314 63.100 -0.868 0.000 0.781 8 P CB 0.621 31.564 31.700 -1.260 0.000 0.906 9 K N 3.758 124.029 120.400 -0.216 0.000 2.262 9 K HA 0.141 4.464 4.320 0.006 0.000 0.288 9 K C 1.365 177.910 176.600 -0.092 0.000 1.090 9 K CA -0.114 56.111 56.287 -0.103 0.000 0.918 9 K CB 0.273 32.757 32.500 -0.028 0.000 1.139 9 K HN 0.508 nan 8.250 nan 0.000 0.462 10 M N 0.807 120.351 119.600 -0.094 0.000 2.495 10 M HA 0.123 4.607 4.480 0.006 0.000 0.237 10 M C 0.170 176.450 176.300 -0.033 0.000 1.131 10 M CA 0.516 55.770 55.300 -0.078 0.000 1.032 10 M CB -0.238 32.315 32.600 -0.080 0.000 1.513 10 M HN 0.321 nan 8.290 nan 0.000 0.488 11 E N 3.276 123.471 120.200 -0.008 0.000 2.415 11 E HA 0.054 4.407 4.350 0.006 0.000 0.263 11 E C -0.655 175.958 176.600 0.022 0.000 0.995 11 E CA 0.153 56.545 56.400 -0.013 0.000 0.915 11 E CB 0.741 30.437 29.700 -0.007 0.000 0.951 11 E HN 0.144 nan 8.360 nan 0.000 0.449 12 K N 3.389 123.759 120.400 -0.051 0.000 2.172 12 K HA 0.286 4.609 4.320 0.006 0.000 0.276 12 K C -0.940 175.587 176.600 -0.122 0.000 1.013 12 K CA -0.573 55.711 56.287 -0.005 0.000 0.913 12 K CB 1.004 33.488 32.500 -0.026 0.000 1.055 12 K HN 0.464 nan 8.250 nan 0.000 0.461 13 H N 0.736 119.821 119.070 0.025 0.000 2.481 13 H HA 0.410 4.969 4.556 0.006 0.000 0.333 13 H C -0.159 175.192 175.328 0.039 0.000 1.066 13 H CA -0.468 55.609 56.048 0.049 0.000 1.209 13 H CB 1.013 30.827 29.762 0.087 0.000 1.445 13 H HN 0.383 nan 8.280 nan 0.000 0.488 14 N N 1.029 119.793 118.700 0.107 0.000 2.312 14 N HA 0.789 5.532 4.740 0.006 0.000 0.296 14 N C -1.027 174.529 175.510 0.077 0.000 1.193 14 N CA -0.723 52.359 53.050 0.053 0.000 0.773 14 N CB 2.810 41.300 38.487 0.005 0.000 1.435 14 N HN 0.646 nan 8.380 nan 0.000 0.484 15 A N 0.338 123.195 122.820 0.062 0.000 2.606 15 A HA 0.649 4.972 4.320 0.006 0.000 0.293 15 A C -1.550 176.046 177.584 0.019 0.000 1.082 15 A CA -0.590 51.505 52.037 0.096 0.000 0.685 15 A CB 2.026 21.158 19.000 0.220 0.000 1.284 15 A HN 0.686 nan 8.150 nan 0.000 0.408 16 Q N 0.041 119.765 119.800 -0.127 0.000 2.534 16 Q HA 0.767 5.110 4.340 0.006 0.000 0.290 16 Q C -0.396 175.169 176.000 -0.725 0.000 0.991 16 Q CA -0.598 54.886 55.803 -0.532 0.000 0.783 16 Q CB 1.765 30.314 28.738 -0.315 0.000 1.470 16 Q HN 2.115 nan 8.270 nan 0.000 0.406 17 G N 0.026 108.162 108.800 -1.107 0.000 2.441 17 G HA2 0.456 4.420 3.960 0.006 0.000 0.294 17 G HA3 0.456 4.420 3.960 0.006 0.000 0.294 17 G C -2.199 172.532 174.900 -0.282 0.000 1.393 17 G CA -0.462 44.322 45.100 -0.528 0.000 0.796 17 G HN 0.609 nan 8.290 nan 0.000 0.494 18 Q N -0.886 118.917 119.800 0.005 0.000 2.479 18 Q HA 0.570 4.914 4.340 0.006 0.000 0.276 18 Q C -0.748 175.317 176.000 0.108 0.000 0.989 18 Q CA -0.153 55.683 55.803 0.055 0.000 0.864 18 Q CB 2.292 31.026 28.738 -0.006 0.000 1.444 18 Q HN 2.242 nan 8.270 nan 0.000 0.388 19 G N 1.910 110.780 108.800 0.117 0.000 2.350 19 G HA2 0.123 4.087 3.960 0.006 0.000 0.305 19 G HA3 0.123 4.087 3.960 0.006 0.000 0.305 19 G C -0.856 174.118 174.900 0.124 0.000 1.479 19 G CA -0.287 44.880 45.100 0.112 0.000 0.949 19 G HN 0.702 nan 8.290 nan 0.000 0.651 20 N N -0.928 117.836 118.700 0.107 0.000 2.725 20 N HA -0.168 4.576 4.740 0.006 0.000 0.249 20 N C 1.617 177.190 175.510 0.105 0.000 1.103 20 N CA 2.933 56.047 53.050 0.107 0.000 0.707 20 N CB -1.089 37.474 38.487 0.127 0.000 1.043 20 N HN 2.561 nan 8.380 nan 0.000 0.553 21 G N -1.476 107.379 108.800 0.092 0.000 2.153 21 G HA2 -0.310 3.654 3.960 0.006 0.000 0.252 21 G HA3 -0.310 3.654 3.960 0.006 0.000 0.252 21 G C -0.041 174.916 174.900 0.094 0.000 0.994 21 G CA 0.701 45.856 45.100 0.091 0.000 0.698 21 G HN 0.452 nan 8.290 nan 0.000 0.521 22 L N -0.796 120.476 121.223 0.083 0.000 2.330 22 L HA 0.789 5.132 4.340 0.006 0.000 0.271 22 L C 0.640 177.539 176.870 0.048 0.000 1.013 22 L CA -1.163 53.697 54.840 0.033 0.000 0.816 22 L CB 1.763 43.858 42.059 0.060 0.000 1.287 22 L HN 0.076 nan 8.230 nan 0.000 0.435 23 R N 1.436 121.930 120.500 -0.010 0.000 2.686 23 R HA 0.593 4.937 4.340 0.006 0.000 0.286 23 R C -1.629 174.662 176.300 -0.014 0.000 0.969 23 R CA -0.802 55.286 56.100 -0.019 0.000 0.898 23 R CB 2.356 32.622 30.300 -0.056 0.000 1.183 23 R HN 0.550 nan 8.270 nan 0.000 0.456 24 Y N -1.516 118.725 120.300 -0.097 0.000 2.581 24 Y HA 0.865 5.418 4.550 0.005 0.000 0.345 24 Y C -0.605 175.237 175.900 -0.095 0.000 1.036 24 Y CA -1.191 56.810 58.100 -0.165 0.000 1.042 24 Y CB 1.884 40.195 38.460 -0.248 0.000 1.289 24 Y HN 0.666 nan 8.280 nan 0.000 0.471 25 G N 1.465 110.267 108.800 0.003 0.000 2.642 25 G HA2 0.713 4.677 3.960 0.006 0.000 0.293 25 G HA3 0.713 4.677 3.960 0.006 0.000 0.293 25 G C -2.075 172.871 174.900 0.077 0.000 1.341 25 G CA -0.991 44.091 45.100 -0.030 0.000 0.916 25 G HN 1.164 nan 8.290 nan 0.000 0.474 26 L N -1.697 119.545 121.223 0.032 0.000 2.469 26 L HA 0.962 5.305 4.340 0.006 0.000 0.256 26 L C -0.489 176.344 176.870 -0.061 0.000 1.006 26 L CA -1.068 53.750 54.840 -0.037 0.000 0.832 26 L CB 1.944 43.941 42.059 -0.103 0.000 1.421 26 L HN 0.662 nan 8.230 nan 0.000 0.410 27 S N 0.169 115.824 115.700 -0.076 0.000 2.572 27 S HA 0.884 5.358 4.470 0.006 0.000 0.274 27 S C -1.113 173.474 174.600 -0.022 0.000 1.150 27 S CA 0.174 58.353 58.200 -0.035 0.000 0.944 27 S CB 1.321 64.503 63.200 -0.031 0.000 1.071 27 S HN 1.438 nan 8.310 nan 0.000 0.479 28 S N 4.275 120.004 115.700 0.047 0.000 2.548 28 S HA 0.854 5.328 4.470 0.006 0.000 0.286 28 S C -0.745 173.925 174.600 0.116 0.000 1.098 28 S CA -0.776 57.474 58.200 0.082 0.000 0.930 28 S CB 1.699 64.985 63.200 0.143 0.000 1.070 28 S HN 0.887 nan 8.310 nan 0.000 0.480 29 M N 2.484 122.129 119.600 0.075 0.000 2.322 29 M HA 0.316 4.799 4.480 0.006 0.000 0.285 29 M C 0.384 176.711 176.300 0.045 0.000 1.119 29 M CA -0.441 54.900 55.300 0.068 0.000 0.953 29 M CB 2.137 34.745 32.600 0.014 0.000 1.701 29 M HN 1.016 nan 8.290 nan 0.000 0.479 30 Q N 3.448 123.275 119.800 0.045 0.000 2.079 30 Q HA 0.152 4.496 4.340 0.006 0.000 0.200 30 Q C 0.872 176.902 176.000 0.051 0.000 0.974 30 Q CA 2.145 57.973 55.803 0.042 0.000 0.840 30 Q CB 0.080 28.839 28.738 0.036 0.000 0.898 30 Q HN 1.084 nan 8.270 nan 0.000 0.430 31 G N -0.434 108.366 108.800 0.001 0.000 2.528 31 G HA2 -0.353 3.610 3.960 0.006 0.000 0.262 31 G HA3 -0.353 3.610 3.960 0.006 0.000 0.262 31 G C -0.060 174.827 174.900 -0.023 0.000 1.200 31 G CA 0.160 45.240 45.100 -0.033 0.000 0.951 31 G HN 0.538 nan 8.290 nan 0.000 0.566 32 W N 1.898 123.249 121.300 0.086 0.000 2.678 32 W HA 0.278 4.941 4.660 0.006 0.000 0.256 32 W C 1.880 178.570 176.519 0.284 0.000 1.280 32 W CA 0.480 57.914 57.345 0.148 0.000 1.345 32 W CB 0.090 29.586 29.460 0.060 0.000 1.118 32 W HN 0.228 nan 8.180 nan 0.000 0.629 33 R N 0.612 121.361 120.500 0.414 0.000 2.594 33 R HA 0.044 4.387 4.340 0.006 0.000 0.272 33 R C 1.088 177.490 176.300 0.170 0.000 1.074 33 R CA -0.144 56.122 56.100 0.276 0.000 1.105 33 R CB 0.570 30.973 30.300 0.171 0.000 1.008 33 R HN -0.043 nan 8.270 nan 0.000 0.472 34 V N 1.458 121.439 119.914 0.110 0.000 2.515 34 V HA -0.140 3.983 4.120 0.006 0.000 0.250 34 V C 0.763 176.886 176.094 0.048 0.000 1.058 34 V CA 1.804 64.149 62.300 0.075 0.000 1.064 34 V CB -0.165 31.683 31.823 0.043 0.000 0.675 34 V HN 0.569 nan 8.190 nan 0.000 0.461 35 E N -0.721 119.502 120.200 0.038 0.000 2.277 35 E HA 0.422 4.775 4.350 0.006 0.000 0.266 35 E C -0.894 175.725 176.600 0.032 0.000 0.901 35 E CA -0.986 55.429 56.400 0.025 0.000 0.782 35 E CB 2.087 31.793 29.700 0.008 0.000 1.228 35 E HN 0.072 nan 8.360 nan 0.000 0.424 36 M N 1.986 121.596 119.600 0.018 0.000 2.063 36 M HA 0.158 4.641 4.480 0.006 0.000 0.348 36 M C -0.140 176.169 176.300 0.015 0.000 1.180 36 M CA 0.410 55.719 55.300 0.015 0.000 1.059 36 M CB 0.237 32.826 32.600 -0.019 0.000 1.544 36 M HN 0.433 nan 8.290 nan 0.000 0.447 37 E N 1.383 121.605 120.200 0.036 0.000 2.601 37 E HA 0.142 4.495 4.350 0.006 0.000 0.219 37 E C -0.691 175.953 176.600 0.073 0.000 0.964 37 E CA -0.203 56.222 56.400 0.043 0.000 1.050 37 E CB 0.580 30.303 29.700 0.039 0.000 1.068 37 E HN 0.652 nan 8.360 nan 0.000 0.496 38 D N 1.177 121.627 120.400 0.084 0.000 2.339 38 D HA 0.419 5.062 4.640 0.006 0.000 0.245 38 D C -0.203 176.165 176.300 0.114 0.000 1.115 38 D CA 0.191 54.265 54.000 0.124 0.000 0.917 38 D CB 1.355 42.234 40.800 0.131 0.000 1.192 38 D HN 0.127 nan 8.370 nan 0.000 0.428 39 A N 1.248 124.175 122.820 0.180 0.000 2.564 39 A HA 0.780 5.103 4.320 0.006 0.000 0.288 39 A C -1.263 176.503 177.584 0.305 0.000 1.164 39 A CA -0.737 51.368 52.037 0.115 0.000 0.712 39 A CB 1.753 20.780 19.000 0.045 0.000 1.303 39 A HN 0.801 nan 8.150 nan 0.000 0.418 40 H N -1.413 117.835 119.070 0.296 0.000 3.042 40 H HA 0.729 5.288 4.556 0.005 0.000 0.346 40 H C -1.738 173.742 175.328 0.253 0.000 1.294 40 H CA -0.563 55.640 56.048 0.258 0.000 1.141 40 H CB 1.194 31.028 29.762 0.120 0.000 1.872 40 H HN 0.521 nan 8.280 nan 0.000 0.541 41 T N 1.091 115.858 114.554 0.354 0.000 2.861 41 T HA 0.714 5.068 4.350 0.006 0.000 0.287 41 T C -0.645 174.091 174.700 0.060 0.000 1.003 41 T CA -0.462 61.771 62.100 0.223 0.000 0.977 41 T CB 1.500 70.561 68.868 0.322 0.000 0.996 41 T HN 0.824 nan 8.240 nan 0.000 0.448 42 A N 2.195 125.002 122.820 -0.022 0.000 2.530 42 A HA 0.728 5.051 4.320 0.006 0.000 0.279 42 A C -1.184 176.178 177.584 -0.370 0.000 1.109 42 A CA -0.686 51.161 52.037 -0.318 0.000 0.763 42 A CB 1.180 20.071 19.000 -0.181 0.000 1.257 42 A HN 0.797 nan 8.150 nan 0.000 0.424 43 V N 4.581 124.121 119.914 -0.623 0.000 2.668 43 V HA 0.610 4.733 4.120 0.006 0.000 0.304 43 V C -1.431 174.462 176.094 -0.336 0.000 1.071 43 V CA -0.568 61.554 62.300 -0.297 0.000 0.894 43 V CB 1.576 33.332 31.823 -0.111 0.000 1.008 43 V HN 0.726 nan 8.190 nan 0.000 0.425 44 I N 6.733 127.252 120.570 -0.086 0.000 2.330 44 I HA 0.746 4.920 4.170 0.006 0.000 0.289 44 I C 0.620 176.777 176.117 0.066 0.000 1.001 44 I CA 0.038 61.357 61.300 0.033 0.000 1.193 44 I CB 1.397 39.504 38.000 0.178 0.000 1.345 44 I HN 1.023 nan 8.210 nan 0.000 0.461 45 G N 6.763 115.617 108.800 0.090 0.000 3.383 45 G HA2 -0.101 3.863 3.960 0.006 0.000 0.685 45 G HA3 -0.101 3.863 3.960 0.006 0.000 0.685 45 G C -1.060 173.879 174.900 0.065 0.000 1.104 45 G CA -0.989 44.171 45.100 0.100 0.000 0.957 45 G HN 0.477 nan 8.290 nan 0.000 0.461 46 L N 4.290 125.563 121.223 0.083 0.000 2.334 46 L HA 0.616 4.959 4.340 0.006 0.000 0.275 46 L C -1.331 175.522 176.870 -0.029 0.000 1.036 46 L CA -2.289 52.553 54.840 0.003 0.000 0.807 46 L CB 1.807 43.852 42.059 -0.024 0.000 1.231 46 L HN 0.370 nan 8.230 nan 0.000 0.438 47 P HA 0.043 nan 4.420 nan 0.000 0.274 47 P C -0.119 177.131 177.300 -0.083 0.000 1.260 47 P CA -0.101 62.959 63.100 -0.066 0.000 0.793 47 P CB 0.588 32.239 31.700 -0.082 0.000 1.048 48 S N -1.258 114.404 115.700 -0.064 0.000 3.749 48 S HA -0.072 4.402 4.470 0.006 0.000 0.348 48 S C 0.979 175.539 174.600 -0.066 0.000 1.045 48 S CA 1.071 59.232 58.200 -0.066 0.000 1.051 48 S CB -2.345 60.804 63.200 -0.085 0.000 0.898 48 S HN 1.189 nan 8.310 nan 0.000 0.472 49 G N -0.434 108.342 108.800 -0.040 0.000 2.136 49 G HA2 -0.271 3.692 3.960 0.006 0.000 0.242 49 G HA3 -0.271 3.692 3.960 0.006 0.000 0.242 49 G C 0.061 174.941 174.900 -0.033 0.000 0.989 49 G CA 0.212 45.298 45.100 -0.023 0.000 0.682 49 G HN 0.863 nan 8.290 nan 0.000 0.522 50 L N 0.164 121.358 121.223 -0.048 0.000 3.209 50 L HA 0.356 4.700 4.340 0.006 0.000 0.279 50 L C 1.681 178.659 176.870 0.181 0.000 1.301 50 L CA -0.070 54.757 54.840 -0.022 0.000 1.004 50 L CB 0.573 42.422 42.059 -0.351 0.000 1.402 50 L HN 0.314 nan 8.230 nan 0.000 0.577 51 E N 1.226 121.520 120.200 0.157 0.000 2.153 51 E HA -0.206 4.147 4.350 0.006 0.000 0.194 51 E C 1.796 178.521 176.600 0.208 0.000 0.988 51 E CA 1.657 58.145 56.400 0.148 0.000 0.811 51 E CB 0.345 30.108 29.700 0.106 0.000 0.746 51 E HN 0.547 nan 8.360 nan 0.000 0.466 52 S N -0.890 114.982 115.700 0.286 0.000 2.631 52 S HA 0.022 4.496 4.470 0.006 0.000 0.217 52 S C 0.399 175.177 174.600 0.296 0.000 0.958 52 S CA -0.630 57.724 58.200 0.256 0.000 0.920 52 S CB -0.165 63.163 63.200 0.214 0.000 0.776 52 S HN 0.224 nan 8.310 nan 0.000 0.517 53 W N 1.497 122.861 121.300 0.106 0.000 2.516 53 W HA 0.614 5.276 4.660 0.004 0.000 0.343 53 W C -0.383 176.195 176.519 0.099 0.000 1.094 53 W CA -0.696 56.727 57.345 0.131 0.000 1.250 53 W CB 2.122 31.663 29.460 0.133 0.000 1.308 53 W HN 0.144 nan 8.180 nan 0.000 0.588 54 S N 1.525 117.413 115.700 0.313 0.000 2.627 54 S HA 0.671 5.144 4.470 0.006 0.000 0.283 54 S C -1.715 172.979 174.600 0.157 0.000 1.127 54 S CA -0.582 57.701 58.200 0.139 0.000 0.863 54 S CB 2.634 65.906 63.200 0.121 0.000 1.121 54 S HN 0.292 nan 8.310 nan 0.000 0.479 55 F N 1.655 121.364 119.950 -0.402 0.000 2.588 55 F HA 0.725 5.255 4.527 0.005 0.000 0.314 55 F C -2.383 173.001 175.800 -0.693 0.000 1.134 55 F CA -0.936 56.886 58.000 -0.297 0.000 0.961 55 F CB 0.873 39.800 39.000 -0.123 0.000 1.239 55 F HN 0.544 nan 8.300 nan 0.000 0.448 56 F N 4.311 123.804 119.950 -0.762 0.000 2.569 56 F HA 0.873 5.404 4.527 0.005 0.000 0.312 56 F C -0.310 174.987 175.800 -0.837 0.000 1.109 56 F CA -0.803 56.806 58.000 -0.652 0.000 0.919 56 F CB 2.223 40.979 39.000 -0.407 0.000 1.211 56 F HN 0.699 nan 8.300 nan 0.000 0.446 57 A N 1.642 124.208 122.820 -0.423 0.000 2.589 57 A HA 0.822 5.145 4.320 0.006 0.000 0.296 57 A C -2.043 175.320 177.584 -0.368 0.000 1.062 57 A CA -0.732 51.026 52.037 -0.465 0.000 0.686 57 A CB 1.487 20.134 19.000 -0.588 0.000 1.282 57 A HN 0.505 nan 8.150 nan 0.000 0.404 58 V N 1.654 121.330 119.914 -0.397 0.000 2.555 58 V HA 0.585 4.708 4.120 0.006 0.000 0.302 58 V C -1.438 174.412 176.094 -0.407 0.000 1.038 58 V CA -0.370 61.795 62.300 -0.225 0.000 0.887 58 V CB 1.417 33.240 31.823 -0.001 0.000 0.991 58 V HN 0.753 nan 8.190 nan 0.000 0.434 59 Y N 1.693 122.077 120.300 0.141 0.000 2.338 59 Y HA 0.463 5.016 4.550 0.005 0.000 0.333 59 Y C -0.139 175.831 175.900 0.117 0.000 0.968 59 Y CA -1.022 57.153 58.100 0.125 0.000 1.123 59 Y CB 1.543 40.060 38.460 0.094 0.000 1.165 59 Y HN 0.564 nan 8.280 nan 0.000 0.452 60 D N 2.974 123.516 120.400 0.236 0.000 2.443 60 D HA 0.261 4.904 4.640 0.006 0.000 0.221 60 D C 0.254 176.659 176.300 0.176 0.000 1.097 60 D CA -0.153 53.958 54.000 0.185 0.000 0.865 60 D CB 0.804 41.700 40.800 0.160 0.000 1.034 60 D HN 0.789 nan 8.370 nan 0.000 0.511 61 G N 2.396 111.289 108.800 0.155 0.000 2.406 61 G HA2 0.260 4.224 3.960 0.006 0.000 0.251 61 G HA3 0.260 4.224 3.960 0.006 0.000 0.251 61 G C -0.480 174.503 174.900 0.139 0.000 1.271 61 G CA -0.163 45.013 45.100 0.126 0.000 0.859 61 G HN 0.639 nan 8.290 nan 0.000 0.540 62 H N 0.880 119.970 119.070 0.033 0.000 2.495 62 H HA 0.491 5.050 4.556 0.006 0.000 0.348 62 H C 0.440 175.774 175.328 0.010 0.000 1.113 62 H CA 0.315 56.373 56.048 0.017 0.000 1.195 62 H CB 1.536 31.299 29.762 0.002 0.000 1.521 62 H HN 1.225 nan 8.280 nan 0.000 0.509 63 A N 2.934 125.387 122.820 -0.612 0.000 2.791 63 A HA 0.184 4.508 4.320 0.006 0.000 0.292 63 A C 0.901 178.378 177.584 -0.178 0.000 1.487 63 A CA 1.423 53.187 52.037 -0.455 0.000 0.760 63 A CB -2.151 16.524 19.000 -0.542 0.000 1.031 63 A HN 2.122 nan 8.150 nan 0.000 0.503 64 G N -2.692 106.045 108.800 -0.106 0.000 2.484 64 G HA2 0.440 4.403 3.960 0.006 0.000 0.685 64 G HA3 0.440 4.403 3.960 0.006 0.000 0.685 64 G C 0.397 175.292 174.900 -0.009 0.000 1.294 64 G CA 0.473 45.547 45.100 -0.043 0.000 0.879 64 G HN 1.966 nan 8.290 nan 0.000 0.646 65 S N -0.685 115.017 115.700 0.004 0.000 2.540 65 S HA 0.118 4.591 4.470 0.006 0.000 0.218 65 S C 1.716 176.330 174.600 0.023 0.000 0.977 65 S CA 1.054 59.265 58.200 0.018 0.000 0.918 65 S CB 0.520 63.727 63.200 0.012 0.000 0.806 65 S HN 0.641 nan 8.310 nan 0.000 0.496 66 Q N 1.472 121.286 119.800 0.024 0.000 2.050 66 Q HA 0.013 4.356 4.340 0.006 0.000 0.202 66 Q C 2.173 178.209 176.000 0.060 0.000 0.980 66 Q CA 1.901 57.728 55.803 0.040 0.000 0.840 66 Q CB -0.566 28.190 28.738 0.030 0.000 0.898 66 Q HN 0.468 nan 8.270 nan 0.000 0.424 67 V N 0.552 120.491 119.914 0.041 0.000 2.307 67 V HA -0.281 3.842 4.120 0.006 0.000 0.245 67 V C 2.154 178.270 176.094 0.037 0.000 1.045 67 V CA 1.759 64.086 62.300 0.046 0.000 1.024 67 V CB -1.101 30.720 31.823 -0.002 0.000 0.651 67 V HN 0.455 nan 8.190 nan 0.000 0.449 68 A N -0.397 122.437 122.820 0.022 0.000 1.883 68 A HA -0.260 4.063 4.320 0.006 0.000 0.217 68 A C 2.319 179.822 177.584 -0.136 0.000 1.186 68 A CA 2.080 54.108 52.037 -0.017 0.000 0.624 68 A CB -0.468 18.581 19.000 0.081 0.000 0.822 68 A HN 0.512 nan 8.150 nan 0.000 0.444 69 K N -1.996 118.377 120.400 -0.046 0.000 2.057 69 K HA -0.148 4.176 4.320 0.006 0.000 0.206 69 K C 1.981 178.551 176.600 -0.050 0.000 1.050 69 K CA 1.596 57.848 56.287 -0.058 0.000 0.935 69 K CB -0.366 32.131 32.500 -0.004 0.000 0.715 69 K HN 0.610 nan 8.250 nan 0.000 0.439 70 Y N 1.390 121.651 120.300 -0.066 0.000 2.145 70 Y HA -0.333 4.220 4.550 0.006 0.000 0.286 70 Y C 2.439 178.302 175.900 -0.062 0.000 1.145 70 Y CA 1.274 59.380 58.100 0.011 0.000 1.148 70 Y CB -0.462 38.009 38.460 0.018 0.000 0.981 70 Y HN 0.067 nan 8.280 nan 0.000 0.507 71 C N -0.177 119.018 119.300 -0.175 0.000 2.413 71 C HA -0.279 4.185 4.460 0.006 0.000 0.276 71 C C 3.207 177.782 174.990 -0.692 0.000 1.236 71 C CA 1.278 60.026 59.018 -0.451 0.000 1.735 71 C CB -1.917 25.450 27.740 -0.621 0.000 2.031 71 C HN 0.890 nan 8.230 nan 0.000 0.474 72 C N 1.067 119.867 119.300 -0.833 0.000 2.419 72 C HA -0.059 4.404 4.460 0.006 0.000 0.283 72 C C 2.177 177.010 174.990 -0.262 0.000 1.373 72 C CA 1.217 59.918 59.018 -0.527 0.000 1.781 72 C CB -1.399 26.171 27.740 -0.285 0.000 1.886 72 C HN 0.656 nan 8.230 nan 0.000 0.520 73 E N -0.808 119.165 120.200 -0.378 0.000 2.364 73 E HA 0.024 4.378 4.350 0.006 0.000 0.196 73 E C 1.066 177.203 176.600 -0.772 0.000 0.990 73 E CA 0.860 56.940 56.400 -0.532 0.000 0.886 73 E CB -0.021 29.316 29.700 -0.604 0.000 0.866 73 E HN 0.856 nan 8.360 nan 0.000 0.493 74 H N -0.910 117.922 119.070 -0.396 0.000 3.440 74 H HA 0.113 4.672 4.556 0.006 0.000 0.259 74 H C 1.480 176.715 175.328 -0.155 0.000 1.120 74 H CA -0.223 55.624 56.048 -0.335 0.000 1.191 74 H CB 0.650 30.048 29.762 -0.607 0.000 1.537 74 H HN -0.048 nan 8.280 nan 0.000 0.547 75 L N 0.850 122.003 121.223 -0.116 0.000 2.042 75 L HA -0.127 4.217 4.340 0.006 0.000 0.210 75 L C 1.883 178.647 176.870 -0.177 0.000 1.076 75 L CA 1.489 56.258 54.840 -0.118 0.000 0.749 75 L CB -0.598 41.408 42.059 -0.088 0.000 0.893 75 L HN 0.370 nan 8.230 nan 0.000 0.432 76 L N -0.128 120.922 121.223 -0.289 0.000 1.989 76 L HA -0.278 4.065 4.340 0.006 0.000 0.211 76 L C 2.224 178.847 176.870 -0.412 0.000 1.071 76 L CA 2.506 57.013 54.840 -0.555 0.000 0.749 76 L CB -0.759 40.948 42.059 -0.586 0.000 0.890 76 L HN 0.587 nan 8.230 nan 0.000 0.431 77 D N -2.712 117.515 120.400 -0.289 0.000 2.178 77 D HA -0.250 4.393 4.640 0.006 0.000 0.202 77 D C 1.816 177.931 176.300 -0.308 0.000 0.974 77 D CA 1.317 55.139 54.000 -0.296 0.000 0.841 77 D CB -0.427 40.222 40.800 -0.252 0.000 0.953 77 D HN 0.419 nan 8.370 nan 0.000 0.478 78 H N -0.288 118.652 119.070 -0.216 0.000 2.387 78 H HA 0.059 4.619 4.556 0.006 0.000 0.299 78 H C 1.948 177.165 175.328 -0.184 0.000 1.090 78 H CA 1.311 57.256 56.048 -0.171 0.000 1.332 78 H CB -0.055 29.630 29.762 -0.129 0.000 1.386 78 H HN 0.179 nan 8.280 nan 0.000 0.516 79 I N -0.250 120.224 120.570 -0.159 0.000 2.163 79 I HA -0.229 3.944 4.170 0.006 0.000 0.240 79 I C 2.468 178.258 176.117 -0.544 0.000 1.081 79 I CA 1.746 62.895 61.300 -0.250 0.000 1.353 79 I CB -0.273 37.549 38.000 -0.297 0.000 1.054 79 I HN 0.423 nan 8.210 nan 0.000 0.407 80 T N -2.264 111.839 114.554 -0.750 0.000 3.043 80 T HA 0.050 4.403 4.350 0.006 0.000 0.263 80 T C 0.978 175.406 174.700 -0.454 0.000 1.094 80 T CA 0.455 61.908 62.100 -1.078 0.000 1.127 80 T CB -0.250 68.076 68.868 -0.903 0.000 0.905 80 T HN 0.097 nan 8.240 nan 0.000 0.490 81 N N 3.310 121.826 118.700 -0.306 0.000 3.131 81 N HA 0.291 5.034 4.740 0.006 0.000 0.312 81 N C -0.852 174.584 175.510 -0.123 0.000 1.433 81 N CA -0.361 52.577 53.050 -0.186 0.000 1.141 81 N CB 0.180 38.536 38.487 -0.217 0.000 1.431 81 N HN 0.813 nan 8.380 nan 0.000 0.523 82 N N -1.886 116.785 118.700 -0.049 0.000 2.571 82 N HA 0.121 4.865 4.740 0.006 0.000 0.273 82 N C 0.852 176.388 175.510 0.043 0.000 1.340 82 N CA -0.810 52.241 53.050 0.002 0.000 0.789 82 N CB 1.026 39.528 38.487 0.026 0.000 1.514 82 N HN -0.013 nan 8.380 nan 0.000 0.499 83 Q N -0.580 119.239 119.800 0.032 0.000 2.167 83 Q HA -0.125 4.219 4.340 0.006 0.000 0.202 83 Q C -0.083 175.938 176.000 0.034 0.000 0.970 83 Q CA 1.303 57.122 55.803 0.026 0.000 0.855 83 Q CB -0.234 28.512 28.738 0.013 0.000 0.911 83 Q HN 0.614 nan 8.270 nan 0.000 0.438 84 D N 0.501 120.932 120.400 0.051 0.000 2.117 84 D HA -0.115 4.528 4.640 0.006 0.000 0.198 84 D C 1.641 177.967 176.300 0.043 0.000 0.982 84 D CA 0.907 54.933 54.000 0.042 0.000 0.828 84 D CB -0.269 40.563 40.800 0.054 0.000 0.967 84 D HN 0.243 nan 8.370 nan 0.000 0.464 85 F N 1.726 121.643 119.950 -0.055 0.000 2.134 85 F HA -0.100 4.430 4.527 0.005 0.000 0.299 85 F C 1.781 177.524 175.800 -0.095 0.000 1.097 85 F CA 1.240 59.189 58.000 -0.085 0.000 1.264 85 F CB 0.154 39.090 39.000 -0.107 0.000 1.001 85 F HN -0.234 nan 8.300 nan 0.000 0.479 86 K N 0.237 120.689 120.400 0.087 0.000 2.504 86 K HA 0.115 4.439 4.320 0.006 0.000 0.199 86 K C 1.873 178.442 176.600 -0.052 0.000 1.028 86 K CA 0.257 56.544 56.287 0.001 0.000 1.164 86 K CB -0.392 32.131 32.500 0.039 0.000 0.877 86 K HN 0.394 nan 8.250 nan 0.000 0.508 87 G N 1.884 110.638 108.800 -0.076 0.000 2.739 87 G HA2 -0.305 3.658 3.960 0.006 0.000 0.216 87 G HA3 -0.305 3.658 3.960 0.006 0.000 0.216 87 G C 0.654 175.520 174.900 -0.058 0.000 1.298 87 G CA 0.829 45.894 45.100 -0.059 0.000 0.804 87 G HN 0.466 nan 8.290 nan 0.000 0.623 88 S N 0.335 115.991 115.700 -0.075 0.000 2.572 88 S HA 0.408 4.881 4.470 0.006 0.000 0.267 88 S C 1.533 176.104 174.600 -0.049 0.000 1.361 88 S CA 0.437 58.604 58.200 -0.056 0.000 1.009 88 S CB 1.346 64.509 63.200 -0.061 0.000 0.888 88 S HN 0.975 nan 8.310 nan 0.000 0.553 89 A N 2.489 125.289 122.820 -0.032 0.000 1.897 89 A HA 0.339 4.662 4.320 0.006 0.000 0.215 89 A C 1.520 179.089 177.584 -0.025 0.000 1.181 89 A CA 1.072 53.094 52.037 -0.025 0.000 0.620 89 A CB -1.452 17.539 19.000 -0.015 0.000 0.821 89 A HN 1.099 nan 8.150 nan 0.000 0.443 90 G N -1.198 107.589 108.800 -0.021 0.000 2.582 90 G HA2 0.473 4.436 3.960 0.006 0.000 0.232 90 G HA3 0.473 4.436 3.960 0.006 0.000 0.232 90 G C 0.495 175.381 174.900 -0.023 0.000 1.458 90 G CA 0.003 45.097 45.100 -0.010 0.000 1.062 90 G HN 0.874 nan 8.290 nan 0.000 0.566 91 A N 0.800 123.626 122.820 0.009 0.000 2.561 91 A HA 0.448 4.772 4.320 0.006 0.000 0.234 91 A C -1.675 175.884 177.584 -0.041 0.000 1.055 91 A CA -0.493 51.556 52.037 0.019 0.000 0.756 91 A CB -0.505 18.577 19.000 0.137 0.000 0.986 91 A HN 0.451 nan 8.150 nan 0.000 0.505 92 P HA 0.081 nan 4.420 nan 0.000 0.265 92 P C 0.272 177.500 177.300 -0.119 0.000 1.193 92 P CA 0.183 63.121 63.100 -0.269 0.000 0.765 92 P CB 0.507 31.811 31.700 -0.659 0.000 0.823 93 S N 1.554 117.179 115.700 -0.125 0.000 2.617 93 S HA 0.099 4.572 4.470 0.006 0.000 0.259 93 S C 1.485 176.032 174.600 -0.090 0.000 1.301 93 S CA -0.625 57.534 58.200 -0.068 0.000 0.984 93 S CB 0.054 63.220 63.200 -0.055 0.000 0.954 93 S HN 0.197 nan 8.310 nan 0.000 0.572 94 V N 1.476 121.361 119.914 -0.048 0.000 2.332 94 V HA -0.159 3.965 4.120 0.006 0.000 0.248 94 V C 2.630 178.698 176.094 -0.043 0.000 1.055 94 V CA 2.410 64.701 62.300 -0.015 0.000 1.038 94 V CB -1.358 30.468 31.823 0.004 0.000 0.651 94 V HN 0.855 nan 8.190 nan 0.000 0.450 95 E N 0.330 120.502 120.200 -0.047 0.000 2.072 95 E HA -0.151 4.202 4.350 0.006 0.000 0.191 95 E C 1.993 178.545 176.600 -0.081 0.000 0.985 95 E CA 1.426 57.799 56.400 -0.046 0.000 0.801 95 E CB -0.476 29.205 29.700 -0.032 0.000 0.750 95 E HN 0.716 nan 8.360 nan 0.000 0.452 96 N N -0.213 118.407 118.700 -0.133 0.000 2.069 96 N HA -0.170 4.574 4.740 0.006 0.000 0.191 96 N C 1.677 177.033 175.510 -0.257 0.000 1.031 96 N CA 1.371 54.298 53.050 -0.206 0.000 0.852 96 N CB -0.038 38.255 38.487 -0.322 0.000 1.018 96 N HN -0.048 nan 8.380 nan 0.000 0.423 97 V N 1.510 121.227 119.914 -0.328 0.000 2.261 97 V HA -0.234 3.889 4.120 0.006 0.000 0.246 97 V C 2.086 178.119 176.094 -0.101 0.000 1.047 97 V CA 1.647 63.763 62.300 -0.306 0.000 1.015 97 V CB -0.429 31.003 31.823 -0.652 0.000 0.642 97 V HN 0.282 nan 8.190 nan 0.000 0.446 98 K N 0.283 120.618 120.400 -0.109 0.000 2.026 98 K HA -0.179 4.145 4.320 0.006 0.000 0.208 98 K C 1.961 178.571 176.600 0.016 0.000 1.048 98 K CA 1.988 58.261 56.287 -0.023 0.000 0.929 98 K CB -0.396 32.099 32.500 -0.010 0.000 0.713 98 K HN 0.583 nan 8.250 nan 0.000 0.439 99 N N -0.021 118.685 118.700 0.009 0.000 2.166 99 N HA -0.126 4.618 4.740 0.006 0.000 0.186 99 N C 2.004 177.563 175.510 0.081 0.000 1.019 99 N CA 0.748 53.818 53.050 0.032 0.000 0.856 99 N CB -0.148 38.346 38.487 0.012 0.000 0.993 99 N HN 0.250 nan 8.380 nan 0.000 0.426 100 G N 1.393 110.271 108.800 0.128 0.000 2.402 100 G HA2 -0.176 3.787 3.960 0.006 0.000 0.216 100 G HA3 -0.176 3.787 3.960 0.006 0.000 0.216 100 G C 1.494 176.514 174.900 0.201 0.000 1.162 100 G CA 0.421 45.667 45.100 0.242 0.000 0.777 100 G HN 0.170 nan 8.290 nan 0.000 0.539 101 I N 0.022 120.712 120.570 0.200 0.000 2.179 101 I HA -0.158 4.016 4.170 0.006 0.000 0.242 101 I C 2.841 179.111 176.117 0.255 0.000 1.088 101 I CA 1.230 62.664 61.300 0.223 0.000 1.357 101 I CB -0.228 37.888 38.000 0.194 0.000 1.051 101 I HN 0.096 nan 8.210 nan 0.000 0.409 102 R N 0.440 121.020 120.500 0.134 0.000 2.083 102 R HA -0.177 4.166 4.340 0.006 0.000 0.237 102 R C 2.325 178.727 176.300 0.170 0.000 1.137 102 R CA 2.260 58.422 56.100 0.104 0.000 0.951 102 R CB -0.370 29.956 30.300 0.043 0.000 0.851 102 R HN 0.273 nan 8.270 nan 0.000 0.434 103 T N -0.386 114.253 114.554 0.142 0.000 2.684 103 T HA -0.125 4.228 4.350 0.006 0.000 0.267 103 T C 1.701 176.497 174.700 0.160 0.000 1.036 103 T CA 1.431 63.609 62.100 0.131 0.000 1.148 103 T CB -0.611 68.317 68.868 0.101 0.000 0.863 103 T HN 0.601 nan 8.240 nan 0.000 0.436 104 G N 0.352 109.259 108.800 0.178 0.000 2.440 104 G HA2 -0.172 3.791 3.960 0.006 0.000 0.218 104 G HA3 -0.172 3.791 3.960 0.006 0.000 0.218 104 G C 1.281 176.269 174.900 0.147 0.000 1.154 104 G CA 0.455 45.651 45.100 0.160 0.000 0.767 104 G HN 0.421 nan 8.290 nan 0.000 0.552 105 F N 0.693 120.684 119.950 0.069 0.000 2.113 105 F HA 0.093 4.624 4.527 0.005 0.000 0.297 105 F C 2.696 178.533 175.800 0.062 0.000 1.103 105 F CA 0.847 58.891 58.000 0.073 0.000 1.248 105 F CB -0.294 38.758 39.000 0.087 0.000 0.999 105 F HN 0.006 nan 8.300 nan 0.000 0.475 106 L N -0.563 120.811 121.223 0.252 0.000 2.056 106 L HA -0.185 4.158 4.340 0.006 0.000 0.207 106 L C 2.210 179.152 176.870 0.120 0.000 1.078 106 L CA 1.549 56.488 54.840 0.166 0.000 0.749 106 L CB -0.828 41.310 42.059 0.131 0.000 0.901 106 L HN 0.213 nan 8.230 nan 0.000 0.433 107 E N 0.172 120.437 120.200 0.109 0.000 2.107 107 E HA -0.173 4.180 4.350 0.006 0.000 0.191 107 E C 2.258 178.865 176.600 0.013 0.000 0.982 107 E CA 0.783 57.244 56.400 0.100 0.000 0.809 107 E CB 0.064 29.861 29.700 0.161 0.000 0.756 107 E HN 0.447 nan 8.360 nan 0.000 0.459 108 I N 1.188 121.657 120.570 -0.170 0.000 2.394 108 I HA -0.239 3.934 4.170 0.006 0.000 0.251 108 I C 1.923 178.017 176.117 -0.039 0.000 1.136 108 I CA 1.192 62.261 61.300 -0.385 0.000 1.425 108 I CB 0.131 37.820 38.000 -0.517 0.000 1.079 108 I HN 0.012 nan 8.210 nan 0.000 0.425 109 D N 0.704 121.139 120.400 0.058 0.000 2.097 109 D HA -0.268 4.375 4.640 0.006 0.000 0.197 109 D C 2.137 178.556 176.300 0.199 0.000 0.984 109 D CA 1.363 55.487 54.000 0.207 0.000 0.826 109 D CB -0.031 40.907 40.800 0.229 0.000 0.973 109 D HN 0.346 nan 8.370 nan 0.000 0.460 110 E N -1.053 119.204 120.200 0.095 0.000 2.077 110 E HA -0.271 4.083 4.350 0.006 0.000 0.193 110 E C 1.960 178.525 176.600 -0.058 0.000 0.989 110 E CA 0.968 57.367 56.400 -0.002 0.000 0.800 110 E CB -0.151 29.566 29.700 0.028 0.000 0.746 110 E HN 0.421 nan 8.360 nan 0.000 0.452 111 H N 0.212 119.232 119.070 -0.084 0.000 2.289 111 H HA -0.129 4.431 4.556 0.006 0.000 0.296 111 H C 2.151 177.360 175.328 -0.198 0.000 1.091 111 H CA 2.506 58.489 56.048 -0.109 0.000 1.274 111 H CB -0.098 29.628 29.762 -0.061 0.000 1.364 111 H HN 0.139 nan 8.280 nan 0.000 0.490 112 M N -0.488 119.021 119.600 -0.150 0.000 2.159 112 M HA -0.165 4.318 4.480 0.006 0.000 0.263 112 M C 2.582 178.689 176.300 -0.322 0.000 1.063 112 M CA 1.685 56.851 55.300 -0.223 0.000 1.110 112 M CB -0.181 32.438 32.600 0.031 0.000 1.374 112 M HN 0.275 nan 8.290 nan 0.000 0.411 113 R N 0.662 120.809 120.500 -0.590 0.000 2.080 113 R HA -0.157 4.186 4.340 0.006 0.000 0.236 113 R C 2.117 178.077 176.300 -0.566 0.000 1.137 113 R CA 2.171 57.621 56.100 -1.083 0.000 0.943 113 R CB -0.443 29.150 30.300 -1.179 0.000 0.846 113 R HN 0.410 nan 8.270 nan 0.000 0.431 114 V N -1.333 118.330 119.914 -0.417 0.000 2.343 114 V HA -0.223 3.901 4.120 0.006 0.000 0.247 114 V C 2.309 178.208 176.094 -0.326 0.000 1.051 114 V CA 1.903 64.008 62.300 -0.324 0.000 1.036 114 V CB -0.673 30.997 31.823 -0.255 0.000 0.654 114 V HN 0.302 nan 8.190 nan 0.000 0.451 115 M N 0.904 120.268 119.600 -0.393 0.000 2.108 115 M HA -0.175 4.308 4.480 0.006 0.000 0.261 115 M C 2.635 178.786 176.300 -0.247 0.000 1.066 115 M CA 2.424 57.520 55.300 -0.340 0.000 1.107 115 M CB -0.516 31.836 32.600 -0.414 0.000 1.356 115 M HN 0.614 nan 8.290 nan 0.000 0.406 116 S N -0.090 115.462 115.700 -0.247 0.000 2.371 116 S HA -0.178 4.296 4.470 0.006 0.000 0.224 116 S C 1.751 176.232 174.600 -0.199 0.000 1.029 116 S CA 1.514 59.611 58.200 -0.173 0.000 0.978 116 S CB -0.148 62.981 63.200 -0.119 0.000 0.833 116 S HN 0.502 nan 8.310 nan 0.000 0.466 117 E N 0.624 120.671 120.200 -0.256 0.000 2.047 117 E HA -0.195 4.159 4.350 0.006 0.000 0.191 117 E C 2.079 178.457 176.600 -0.370 0.000 0.987 117 E CA 1.327 57.558 56.400 -0.281 0.000 0.799 117 E CB -0.179 29.370 29.700 -0.252 0.000 0.752 117 E HN 0.579 nan 8.360 nan 0.000 0.449 118 K N 0.742 120.971 120.400 -0.285 0.000 2.057 118 K HA -0.118 4.206 4.320 0.006 0.000 0.206 118 K C 1.400 177.881 176.600 -0.199 0.000 1.050 118 K CA 1.426 57.569 56.287 -0.240 0.000 0.935 118 K CB 0.144 32.541 32.500 -0.172 0.000 0.715 118 K HN -0.087 nan 8.250 nan 0.000 0.439 119 K N -0.170 120.140 120.400 -0.151 0.000 2.437 119 K HA 0.042 4.365 4.320 0.006 0.000 0.198 119 K C -0.784 175.848 176.600 0.053 0.000 1.024 119 K CA 0.092 56.361 56.287 -0.030 0.000 1.148 119 K CB 0.091 32.568 32.500 -0.038 0.000 0.860 119 K HN 0.304 nan 8.250 nan 0.000 0.515 120 H N -0.406 118.634 119.070 -0.049 0.000 2.626 120 H HA -0.158 4.401 4.556 0.006 0.000 0.317 120 H C 0.630 175.941 175.328 -0.028 0.000 1.140 120 H CA 0.430 56.456 56.048 -0.036 0.000 1.134 120 H CB -1.804 27.941 29.762 -0.028 0.000 1.486 120 H HN 0.424 nan 8.280 nan 0.000 0.417 121 G N -0.154 108.657 108.800 0.017 0.000 2.305 121 G HA2 0.259 4.222 3.960 0.006 0.000 0.243 121 G HA3 0.259 4.222 3.960 0.006 0.000 0.243 121 G C 0.930 175.852 174.900 0.036 0.000 1.288 121 G CA 0.022 45.133 45.100 0.018 0.000 0.901 121 G HN 0.570 nan 8.290 nan 0.000 0.516 122 A N 2.104 124.945 122.820 0.034 0.000 2.081 122 A HA 0.136 4.459 4.320 0.006 0.000 0.214 122 A C 1.322 178.923 177.584 0.029 0.000 1.158 122 A CA 0.727 52.783 52.037 0.032 0.000 0.724 122 A CB -0.173 18.842 19.000 0.024 0.000 0.826 122 A HN 0.798 nan 8.150 nan 0.000 0.463 123 D N -0.447 119.970 120.400 0.029 0.000 2.372 123 D HA 0.096 4.740 4.640 0.006 0.000 0.243 123 D C -0.452 175.875 176.300 0.045 0.000 1.121 123 D CA -0.193 53.822 54.000 0.026 0.000 0.898 123 D CB 0.675 41.486 40.800 0.018 0.000 1.202 123 D HN -0.018 nan 8.370 nan 0.000 0.428 124 R N 1.519 122.039 120.500 0.033 0.000 2.903 124 R HA 0.150 4.494 4.340 0.006 0.000 0.363 124 R C -0.038 176.278 176.300 0.027 0.000 1.161 124 R CA -0.460 55.673 56.100 0.054 0.000 1.109 124 R CB 0.119 30.457 30.300 0.063 0.000 1.399 124 R HN 0.612 nan 8.270 nan 0.000 0.587 125 S N -1.184 114.518 115.700 0.002 0.000 2.632 125 S HA 0.768 5.241 4.470 0.006 0.000 0.267 125 S C 0.572 175.157 174.600 -0.026 0.000 1.276 125 S CA -0.306 57.883 58.200 -0.017 0.000 0.998 125 S CB 2.175 65.365 63.200 -0.017 0.000 0.953 125 S HN 0.290 nan 8.310 nan 0.000 0.547 126 G N -0.658 108.155 108.800 0.022 0.000 2.725 126 G HA2 0.639 4.602 3.960 0.006 0.000 0.288 126 G HA3 0.639 4.602 3.960 0.006 0.000 0.288 126 G C -1.361 173.573 174.900 0.058 0.000 1.399 126 G CA -0.713 44.384 45.100 -0.005 0.000 0.859 126 G HN 0.956 nan 8.290 nan 0.000 0.479 127 S N -1.277 114.458 115.700 0.059 0.000 2.541 127 S HA 0.732 5.205 4.470 0.006 0.000 0.271 127 S C 0.193 174.891 174.600 0.162 0.000 1.133 127 S CA 0.018 58.296 58.200 0.131 0.000 0.876 127 S CB 1.464 64.755 63.200 0.152 0.000 1.105 127 S HN 1.343 nan 8.310 nan 0.000 0.470 128 T N 0.962 115.632 114.554 0.194 0.000 2.816 128 T HA 0.803 5.156 4.350 0.006 0.000 0.282 128 T C -0.045 174.839 174.700 0.307 0.000 0.993 128 T CA -0.311 61.923 62.100 0.223 0.000 0.994 128 T CB 1.113 70.093 68.868 0.186 0.000 1.025 128 T HN 1.182 nan 8.240 nan 0.000 0.529 129 A N 0.713 123.723 122.820 0.316 0.000 2.437 129 A HA 0.689 5.013 4.320 0.006 0.000 0.293 129 A C -1.001 176.717 177.584 0.222 0.000 1.038 129 A CA -0.753 51.439 52.037 0.259 0.000 0.708 129 A CB 1.857 21.154 19.000 0.495 0.000 1.251 129 A HN 1.130 nan 8.150 nan 0.000 0.409 130 V N 2.017 121.975 119.914 0.073 0.000 2.709 130 V HA 0.949 5.072 4.120 0.006 0.000 0.308 130 V C 0.194 176.307 176.094 0.032 0.000 1.062 130 V CA 0.788 63.168 62.300 0.135 0.000 0.901 130 V CB 1.891 33.816 31.823 0.170 0.000 1.003 130 V HN 1.873 nan 8.190 nan 0.000 0.425 131 G N 3.899 112.752 108.800 0.087 0.000 2.606 131 G HA2 0.687 4.651 3.960 0.006 0.000 0.300 131 G HA3 0.687 4.651 3.960 0.006 0.000 0.300 131 G C -1.393 173.465 174.900 -0.070 0.000 1.360 131 G CA 0.080 45.134 45.100 -0.077 0.000 0.783 131 G HN 1.561 nan 8.290 nan 0.000 0.484 132 V N -2.046 117.763 119.914 -0.174 0.000 2.709 132 V HA 0.779 4.902 4.120 0.006 0.000 0.308 132 V C -0.592 175.585 176.094 0.138 0.000 1.062 132 V CA -0.990 61.230 62.300 -0.133 0.000 0.901 132 V CB 1.694 33.299 31.823 -0.363 0.000 1.003 132 V HN 0.809 nan 8.190 nan 0.000 0.425 133 L N 5.464 126.902 121.223 0.358 0.000 2.280 133 L HA 0.620 4.963 4.340 0.006 0.000 0.287 133 L C -0.898 176.229 176.870 0.428 0.000 1.023 133 L CA -0.523 54.644 54.840 0.544 0.000 0.819 133 L CB 1.216 43.642 42.059 0.612 0.000 1.212 133 L HN 0.709 nan 8.230 nan 0.000 0.420 134 I N 4.061 124.806 120.570 0.293 0.000 2.330 134 I HA 0.242 4.415 4.170 0.006 0.000 0.289 134 I C 0.473 176.472 176.117 -0.197 0.000 1.001 134 I CA -0.162 61.208 61.300 0.116 0.000 1.193 134 I CB 1.812 39.917 38.000 0.174 0.000 1.345 134 I HN 0.582 nan 8.210 nan 0.000 0.461 135 S N 5.820 121.259 115.700 -0.435 0.000 2.758 135 S HA 0.547 5.020 4.470 0.006 0.000 0.292 135 S C -2.024 172.298 174.600 -0.463 0.000 1.131 135 S CA -1.337 56.242 58.200 -1.035 0.000 0.997 135 S CB 1.448 63.871 63.200 -1.296 0.000 1.111 135 S HN 0.307 nan 8.310 nan 0.000 0.552 136 P HA -0.061 nan 4.420 nan 0.000 0.216 136 P C 0.894 178.093 177.300 -0.168 0.000 1.150 136 P CA 1.435 64.430 63.100 -0.176 0.000 0.843 136 P CB 0.020 31.659 31.700 -0.102 0.000 0.787 137 Q N -3.313 116.364 119.800 -0.206 0.000 2.214 137 Q HA 0.113 4.457 4.340 0.006 0.000 0.229 137 Q C -0.248 175.391 176.000 -0.600 0.000 0.835 137 Q CA 0.050 55.656 55.803 -0.330 0.000 0.953 137 Q CB 0.458 29.014 28.738 -0.302 0.000 1.131 137 Q HN 0.435 nan 8.270 nan 0.000 0.501 138 H N -1.105 117.811 119.070 -0.257 0.000 2.717 138 H HA 0.370 4.929 4.556 0.005 0.000 0.366 138 H C -1.019 174.101 175.328 -0.347 0.000 1.132 138 H CA -0.496 55.318 56.048 -0.390 0.000 1.180 138 H CB 1.995 31.342 29.762 -0.691 0.000 1.678 138 H HN -0.205 nan 8.280 nan 0.000 0.537 139 T N 2.918 117.357 114.554 -0.192 0.000 2.788 139 T HA 0.242 4.595 4.350 0.006 0.000 0.296 139 T C -0.891 173.737 174.700 -0.120 0.000 1.009 139 T CA -0.610 61.446 62.100 -0.072 0.000 0.949 139 T CB -0.213 68.692 68.868 0.062 0.000 0.946 139 T HN 0.350 nan 8.240 nan 0.000 0.453 140 Y N 2.639 123.007 120.300 0.113 0.000 2.454 140 Y HA 0.439 4.992 4.550 0.005 0.000 0.345 140 Y C 0.144 176.108 175.900 0.106 0.000 0.970 140 Y CA -1.281 56.908 58.100 0.149 0.000 1.204 140 Y CB 0.178 38.752 38.460 0.189 0.000 1.122 140 Y HN 0.555 nan 8.280 nan 0.000 0.514 141 F N 4.158 124.236 119.950 0.213 0.000 2.443 141 F HA 0.396 4.926 4.527 0.006 0.000 0.353 141 F C 0.168 176.136 175.800 0.279 0.000 1.101 141 F CA -0.180 57.965 58.000 0.242 0.000 1.226 141 F CB 0.483 39.622 39.000 0.232 0.000 1.140 141 F HN 0.247 nan 8.300 nan 0.000 0.557 142 I N 3.917 124.730 120.570 0.406 0.000 2.499 142 I HA 0.289 4.463 4.170 0.006 0.000 0.288 142 I C -0.733 175.566 176.117 0.304 0.000 1.048 142 I CA -0.579 60.912 61.300 0.319 0.000 1.062 142 I CB 1.848 40.064 38.000 0.360 0.000 1.238 142 I HN 0.547 nan 8.210 nan 0.000 0.426 143 N N 5.452 124.290 118.700 0.230 0.000 2.310 143 N HA 0.477 5.221 4.740 0.006 0.000 0.292 143 N C -1.985 173.671 175.510 0.243 0.000 1.049 143 N CA -0.303 52.882 53.050 0.226 0.000 0.849 143 N CB 2.691 41.279 38.487 0.168 0.000 1.532 143 N HN 0.687 nan 8.380 nan 0.000 0.479 144 C N 3.758 123.235 119.300 0.295 0.000 2.660 144 C HA 0.796 5.260 4.460 0.006 0.000 0.336 144 C C 0.474 175.671 174.990 0.345 0.000 1.058 144 C CA 0.861 60.069 59.018 0.316 0.000 1.368 144 C CB -0.773 27.126 27.740 0.265 0.000 1.884 144 C HN 1.051 nan 8.230 nan 0.000 0.454 145 G N 5.572 114.662 108.800 0.483 0.000 2.337 145 G HA2 0.038 4.002 3.960 0.006 0.000 0.197 145 G HA3 0.038 4.002 3.960 0.006 0.000 0.197 145 G C -0.292 174.707 174.900 0.165 0.000 1.238 145 G CA 0.433 45.687 45.100 0.258 0.000 1.119 145 G HN 0.941 nan 8.290 nan 0.000 0.514 146 D N -0.257 120.210 120.400 0.112 0.000 2.501 146 D HA 0.422 5.066 4.640 0.006 0.000 0.224 146 D C 0.916 177.280 176.300 0.107 0.000 1.202 146 D CA 0.587 54.630 54.000 0.071 0.000 0.829 146 D CB 0.221 41.054 40.800 0.056 0.000 1.023 146 D HN 0.459 nan 8.370 nan 0.000 0.499 147 S N 0.268 116.054 115.700 0.143 0.000 2.624 147 S HA 0.479 4.952 4.470 0.006 0.000 0.263 147 S C 0.098 174.776 174.600 0.129 0.000 1.287 147 S CA -0.564 57.759 58.200 0.205 0.000 0.990 147 S CB 1.379 64.697 63.200 0.197 0.000 0.950 147 S HN 0.311 nan 8.310 nan 0.000 0.561 148 R N -0.687 119.928 120.500 0.192 0.000 2.643 148 R HA 0.542 4.885 4.340 0.006 0.000 0.269 148 R C -0.987 175.423 176.300 0.184 0.000 1.037 148 R CA -0.469 55.572 56.100 -0.098 0.000 0.894 148 R CB 1.591 31.320 30.300 -0.952 0.000 1.238 148 R HN 0.797 nan 8.270 nan 0.000 0.459 149 G N 2.698 111.598 108.800 0.166 0.000 2.519 149 G HA2 0.641 4.605 3.960 0.006 0.000 0.307 149 G HA3 0.641 4.605 3.960 0.006 0.000 0.307 149 G C -1.525 173.557 174.900 0.303 0.000 1.266 149 G CA -0.635 44.725 45.100 0.435 0.000 0.970 149 G HN 0.469 nan 8.290 nan 0.000 0.481 150 L N -0.480 121.009 121.223 0.443 0.000 2.415 150 L HA 0.800 5.144 4.340 0.006 0.000 0.256 150 L C -1.274 175.857 176.870 0.435 0.000 1.010 150 L CA -1.247 53.751 54.840 0.263 0.000 0.826 150 L CB 2.102 44.277 42.059 0.194 0.000 1.405 150 L HN 0.509 nan 8.230 nan 0.000 0.410 151 L N 1.807 123.201 121.223 0.285 0.000 2.333 151 L HA 0.530 4.874 4.340 0.006 0.000 0.280 151 L C -1.148 175.782 176.870 0.100 0.000 1.004 151 L CA -0.503 54.523 54.840 0.309 0.000 0.820 151 L CB 1.561 43.833 42.059 0.355 0.000 1.247 151 L HN 1.043 nan 8.230 nan 0.000 0.416 152 C N 6.988 126.210 119.300 -0.129 0.000 2.265 152 C HA 0.555 5.019 4.460 0.006 0.000 0.332 152 C C 0.111 174.925 174.990 -0.295 0.000 1.248 152 C CA -0.515 58.282 59.018 -0.367 0.000 1.727 152 C CB 0.352 27.401 27.740 -1.151 0.000 2.348 152 C HN 0.966 nan 8.230 nan 0.000 0.519 153 R N 5.288 125.685 120.500 -0.172 0.000 2.561 153 R HA 0.281 4.625 4.340 0.006 0.000 0.297 153 R C 0.230 176.454 176.300 -0.127 0.000 0.969 153 R CA -0.282 55.695 56.100 -0.205 0.000 0.879 153 R CB 0.481 30.553 30.300 -0.380 0.000 1.178 153 R HN 0.941 nan 8.270 nan 0.000 0.445 154 N N 3.323 121.954 118.700 -0.116 0.000 2.725 154 N HA -0.214 4.529 4.740 0.006 0.000 0.251 154 N C -0.796 174.693 175.510 -0.035 0.000 1.031 154 N CA 1.419 54.431 53.050 -0.063 0.000 0.720 154 N CB -0.321 38.133 38.487 -0.053 0.000 0.930 154 N HN 0.903 nan 8.380 nan 0.000 0.543 155 R N -2.753 117.721 120.500 -0.043 0.000 3.989 155 R HA -0.223 4.121 4.340 0.006 0.000 0.377 155 R C -0.503 175.799 176.300 0.002 0.000 1.158 155 R CA 1.794 57.890 56.100 -0.006 0.000 1.035 155 R CB -1.175 29.138 30.300 0.022 0.000 1.557 155 R HN 0.493 nan 8.270 nan 0.000 0.551 156 K N 0.024 120.416 120.400 -0.014 0.000 2.395 156 K HA 0.485 4.808 4.320 0.006 0.000 0.247 156 K C -0.311 176.303 176.600 0.023 0.000 0.973 156 K CA -0.938 55.360 56.287 0.017 0.000 0.828 156 K CB 2.538 35.058 32.500 0.035 0.000 1.272 156 K HN -0.194 nan 8.250 nan 0.000 0.439 157 V N 3.540 123.481 119.914 0.046 0.000 2.390 157 V HA -0.057 4.067 4.120 0.006 0.000 0.260 157 V C 1.345 177.501 176.094 0.103 0.000 1.043 157 V CA 0.290 62.633 62.300 0.073 0.000 1.047 157 V CB -0.295 31.566 31.823 0.062 0.000 1.066 157 V HN 0.797 nan 8.190 nan 0.000 0.481 158 H N 4.486 123.563 119.070 0.012 0.000 2.436 158 H HA 0.119 4.678 4.556 0.006 0.000 0.294 158 H C 0.055 175.419 175.328 0.060 0.000 1.048 158 H CA 0.934 56.992 56.048 0.016 0.000 1.353 158 H CB 0.607 30.364 29.762 -0.007 0.000 1.414 158 H HN 0.519 nan 8.280 nan 0.000 0.536 159 F N 0.512 120.397 119.950 -0.107 0.000 2.650 159 F HA 0.342 4.873 4.527 0.006 0.000 0.310 159 F C -1.982 173.657 175.800 -0.268 0.000 1.112 159 F CA -1.092 56.717 58.000 -0.320 0.000 0.986 159 F CB 1.207 39.950 39.000 -0.429 0.000 1.285 159 F HN -0.075 nan 8.300 nan 0.000 0.440 160 F N 1.468 120.643 119.950 -1.291 0.000 2.613 160 F HA 0.726 5.256 4.527 0.006 0.000 0.310 160 F C -0.699 174.265 175.800 -1.393 0.000 1.085 160 F CA -0.898 56.467 58.000 -1.059 0.000 0.945 160 F CB 1.017 39.638 39.000 -0.631 0.000 1.298 160 F HN 0.596 nan 8.300 nan 0.000 0.455 161 T N 0.100 114.243 114.554 -0.685 0.000 2.913 161 T HA 0.296 4.649 4.350 0.006 0.000 0.297 161 T C -0.462 174.023 174.700 -0.358 0.000 1.029 161 T CA -0.819 61.002 62.100 -0.466 0.000 1.104 161 T CB 1.011 69.848 68.868 -0.051 0.000 0.964 161 T HN 0.704 nan 8.240 nan 0.000 0.532 162 Q N 2.400 121.983 119.800 -0.361 0.000 2.322 162 Q HA 0.201 4.544 4.340 0.006 0.000 0.256 162 Q C -0.664 175.151 176.000 -0.308 0.000 0.960 162 Q CA -0.658 54.980 55.803 -0.275 0.000 0.934 162 Q CB 0.926 29.506 28.738 -0.263 0.000 1.200 162 Q HN 0.670 nan 8.270 nan 0.000 0.435 163 D N 1.742 122.014 120.400 -0.213 0.000 2.443 163 D HA 0.009 4.653 4.640 0.006 0.000 0.239 163 D C -0.247 175.938 176.300 -0.192 0.000 1.136 163 D CA 0.364 54.251 54.000 -0.189 0.000 0.879 163 D CB 0.411 41.155 40.800 -0.093 0.000 1.195 163 D HN 0.339 nan 8.370 nan 0.000 0.443 164 H N 1.961 121.030 119.070 -0.002 0.000 3.109 164 H HA 0.137 4.697 4.556 0.006 0.000 0.266 164 H C 0.002 175.321 175.328 -0.014 0.000 1.334 164 H CA -0.344 55.702 56.048 -0.004 0.000 1.456 164 H CB 0.339 30.103 29.762 0.003 0.000 1.587 164 H HN -0.172 nan 8.280 nan 0.000 0.500 165 K N 4.151 124.599 120.400 0.080 0.000 2.185 165 K HA 0.161 4.484 4.320 0.006 0.000 0.269 165 K C -1.946 174.673 176.600 0.031 0.000 0.987 165 K CA -2.701 53.608 56.287 0.036 0.000 0.865 165 K CB 1.557 34.064 32.500 0.012 0.000 1.090 165 K HN 0.280 nan 8.250 nan 0.000 0.450 166 P HA -0.197 nan 4.420 nan 0.000 0.217 166 P C 0.976 178.282 177.300 0.011 0.000 1.148 166 P CA 1.391 64.493 63.100 0.005 0.000 0.828 166 P CB 0.250 31.944 31.700 -0.010 0.000 0.783 167 S N -3.037 112.669 115.700 0.010 0.000 2.522 167 S HA 0.006 4.480 4.470 0.006 0.000 0.227 167 S C 0.926 175.533 174.600 0.012 0.000 0.986 167 S CA -0.134 58.072 58.200 0.009 0.000 0.929 167 S CB -1.119 62.085 63.200 0.006 0.000 0.769 167 S HN 0.036 nan 8.310 nan 0.000 0.529 168 N N 3.934 122.644 118.700 0.017 0.000 2.412 168 N HA 0.174 4.918 4.740 0.006 0.000 0.258 168 N C -1.785 173.737 175.510 0.021 0.000 1.236 168 N CA -1.580 51.482 53.050 0.020 0.000 0.882 168 N CB 0.422 38.929 38.487 0.033 0.000 1.066 168 N HN 0.093 nan 8.380 nan 0.000 0.465 169 P HA -0.185 nan 4.420 nan 0.000 0.217 169 P C 1.342 178.652 177.300 0.017 0.000 1.162 169 P CA 1.401 64.510 63.100 0.014 0.000 0.901 169 P CB 0.217 31.923 31.700 0.011 0.000 0.793 170 L N -1.225 120.011 121.223 0.022 0.000 2.156 170 L HA -0.111 4.232 4.340 0.006 0.000 0.208 170 L C 2.431 179.314 176.870 0.022 0.000 1.095 170 L CA 1.171 56.025 54.840 0.022 0.000 0.770 170 L CB -0.883 41.193 42.059 0.027 0.000 0.914 170 L HN -0.026 nan 8.230 nan 0.000 0.439 171 E N 0.663 120.879 120.200 0.028 0.000 2.047 171 E HA -0.223 4.131 4.350 0.006 0.000 0.191 171 E C 2.030 178.640 176.600 0.016 0.000 0.987 171 E CA 1.009 57.422 56.400 0.022 0.000 0.799 171 E CB -0.175 29.546 29.700 0.035 0.000 0.752 171 E HN 0.386 nan 8.360 nan 0.000 0.449 172 K N 1.153 121.563 120.400 0.017 0.000 2.063 172 K HA -0.216 4.107 4.320 0.006 0.000 0.208 172 K C 2.158 178.767 176.600 0.016 0.000 1.048 172 K CA 1.631 57.927 56.287 0.016 0.000 0.928 172 K CB -0.021 32.487 32.500 0.014 0.000 0.713 172 K HN 0.067 nan 8.250 nan 0.000 0.442 173 E N 0.534 120.743 120.200 0.015 0.000 2.058 173 E HA -0.249 4.105 4.350 0.006 0.000 0.194 173 E C 2.259 178.868 176.600 0.015 0.000 0.997 173 E CA 1.079 57.488 56.400 0.014 0.000 0.801 173 E CB -0.040 29.668 29.700 0.013 0.000 0.746 173 E HN 0.218 nan 8.360 nan 0.000 0.450 174 R N 0.419 120.928 120.500 0.014 0.000 2.083 174 R HA -0.153 4.190 4.340 0.006 0.000 0.237 174 R C 2.465 178.777 176.300 0.019 0.000 1.137 174 R CA 1.496 57.605 56.100 0.015 0.000 0.951 174 R CB -0.372 29.933 30.300 0.009 0.000 0.851 174 R HN 0.284 nan 8.270 nan 0.000 0.434 175 I N 0.828 121.410 120.570 0.021 0.000 2.163 175 I HA -0.326 3.847 4.170 0.006 0.000 0.243 175 I C 2.549 178.683 176.117 0.029 0.000 1.085 175 I CA 1.571 62.889 61.300 0.030 0.000 1.347 175 I CB -0.266 37.752 38.000 0.030 0.000 1.044 175 I HN 0.291 nan 8.210 nan 0.000 0.408 176 Q N 0.364 120.178 119.800 0.023 0.000 2.124 176 Q HA -0.197 4.146 4.340 0.006 0.000 0.202 176 Q C 1.842 177.853 176.000 0.019 0.000 0.977 176 Q CA 1.648 57.463 55.803 0.021 0.000 0.850 176 Q CB -0.275 28.474 28.738 0.017 0.000 0.901 176 Q HN 0.606 nan 8.270 nan 0.000 0.429 177 N N -0.078 118.633 118.700 0.019 0.000 2.381 177 N HA -0.057 4.687 4.740 0.006 0.000 0.182 177 N C 1.103 176.625 175.510 0.020 0.000 1.025 177 N CA 0.495 53.556 53.050 0.018 0.000 0.888 177 N CB 0.088 38.586 38.487 0.017 0.000 0.965 177 N HN 0.132 nan 8.380 nan 0.000 0.438 178 A N 0.192 123.025 122.820 0.022 0.000 2.307 178 A HA 0.413 4.737 4.320 0.006 0.000 0.218 178 A C 1.487 179.082 177.584 0.018 0.000 1.228 178 A CA 0.477 52.528 52.037 0.022 0.000 0.857 178 A CB -0.173 18.844 19.000 0.029 0.000 0.897 178 A HN 0.291 nan 8.150 nan 0.000 0.495 179 G N -1.997 106.814 108.800 0.018 0.000 2.175 179 G HA2 -0.057 3.906 3.960 0.006 0.000 0.244 179 G HA3 -0.057 3.906 3.960 0.006 0.000 0.244 179 G C 0.729 175.639 174.900 0.017 0.000 0.982 179 G CA 0.306 45.415 45.100 0.015 0.000 0.641 179 G HN 1.341 nan 8.290 nan 0.000 0.527 180 G N -0.600 108.216 108.800 0.026 0.000 2.568 180 G HA2 0.891 4.854 3.960 0.006 0.000 0.293 180 G HA3 0.891 4.854 3.960 0.006 0.000 0.293 180 G C 0.112 175.031 174.900 0.032 0.000 1.347 180 G CA 0.631 45.752 45.100 0.035 0.000 1.039 180 G HN 1.747 nan 8.290 nan 0.000 0.523 181 S N -2.457 113.265 115.700 0.038 0.000 2.607 181 S HA 0.587 5.060 4.470 0.006 0.000 0.273 181 S C -1.344 173.276 174.600 0.033 0.000 1.148 181 S CA -0.701 57.517 58.200 0.030 0.000 0.833 181 S CB 1.783 64.997 63.200 0.024 0.000 1.130 181 S HN 0.706 nan 8.310 nan 0.000 0.470 182 V N 2.223 122.152 119.914 0.025 0.000 2.333 182 V HA 0.442 4.565 4.120 0.006 0.000 0.274 182 V C -0.477 175.628 176.094 0.018 0.000 1.028 182 V CA -0.278 62.034 62.300 0.021 0.000 0.851 182 V CB 0.606 32.438 31.823 0.015 0.000 1.000 182 V HN 0.893 nan 8.190 nan 0.000 0.456 183 M N 6.500 126.112 119.600 0.020 0.000 2.066 183 M HA 0.463 4.946 4.480 0.006 0.000 0.340 183 M C 0.271 176.579 176.300 0.014 0.000 1.053 183 M CA -0.298 55.013 55.300 0.018 0.000 0.983 183 M CB 1.092 33.705 32.600 0.022 0.000 1.520 183 M HN 0.492 nan 8.290 nan 0.000 0.428 184 I N 0.146 120.722 120.570 0.011 0.000 4.902 184 I HA -0.439 3.735 4.170 0.006 0.000 0.038 184 I C 1.051 177.171 176.117 0.006 0.000 0.635 184 I CA 1.418 62.724 61.300 0.008 0.000 0.240 184 I CB -1.456 36.550 38.000 0.009 0.000 0.337 184 I HN 0.691 nan 8.210 nan 0.000 0.150 185 Q N 2.171 121.974 119.800 0.004 0.000 2.179 185 Q HA 0.327 4.671 4.340 0.006 0.000 0.213 185 Q C 0.061 176.057 176.000 -0.006 0.000 0.833 185 Q CA 0.334 56.137 55.803 0.000 0.000 0.990 185 Q CB 0.924 29.661 28.738 -0.001 0.000 1.132 185 Q HN 0.550 nan 8.270 nan 0.000 0.493 186 R N -0.131 120.368 120.500 -0.001 0.000 2.599 186 R HA 0.492 4.835 4.340 0.006 0.000 0.295 186 R C -0.533 175.772 176.300 0.009 0.000 0.963 186 R CA -0.747 55.349 56.100 -0.007 0.000 0.883 186 R CB 2.325 32.625 30.300 -0.000 0.000 1.171 186 R HN -0.155 nan 8.270 nan 0.000 0.450 187 V N 4.648 124.560 119.914 -0.003 0.000 2.458 187 V HA -0.093 4.031 4.120 0.006 0.000 0.287 187 V C 0.435 176.598 176.094 0.115 0.000 1.009 187 V CA 0.142 62.468 62.300 0.044 0.000 1.091 187 V CB -0.070 31.760 31.823 0.011 0.000 0.960 187 V HN 0.857 nan 8.190 nan 0.000 0.476 188 N N 4.012 122.770 118.700 0.097 0.000 2.693 188 N HA -0.234 4.510 4.740 0.006 0.000 0.249 188 N C 1.212 176.768 175.510 0.076 0.000 1.119 188 N CA 1.627 54.730 53.050 0.089 0.000 0.717 188 N CB -1.285 37.268 38.487 0.110 0.000 1.071 188 N HN 1.461 nan 8.380 nan 0.000 0.555 189 G N -3.030 105.806 108.800 0.059 0.000 2.162 189 G HA2 -0.360 3.603 3.960 0.006 0.000 0.260 189 G HA3 -0.360 3.603 3.960 0.006 0.000 0.260 189 G C 0.907 175.840 174.900 0.055 0.000 0.976 189 G CA 1.039 46.167 45.100 0.047 0.000 0.655 189 G HN 0.534 nan 8.290 nan 0.000 0.533 190 S N -1.378 114.370 115.700 0.080 0.000 3.066 190 S HA 0.426 4.899 4.470 0.006 0.000 0.235 190 S C 0.518 175.136 174.600 0.029 0.000 0.995 190 S CA 0.331 58.588 58.200 0.094 0.000 0.835 190 S CB 0.259 63.577 63.200 0.196 0.000 0.814 190 S HN 0.429 nan 8.310 nan 0.000 0.594 191 L N 2.145 123.349 121.223 -0.032 0.000 2.276 191 L HA 0.586 4.930 4.340 0.006 0.000 0.286 191 L C 0.756 177.513 176.870 -0.187 0.000 1.061 191 L CA -0.113 54.593 54.840 -0.223 0.000 0.807 191 L CB 1.096 42.829 42.059 -0.544 0.000 1.177 191 L HN 0.256 nan 8.230 nan 0.000 0.429 192 A N 4.588 127.284 122.820 -0.206 0.000 2.218 192 A HA 0.297 4.621 4.320 0.006 0.000 0.209 192 A C 0.303 177.821 177.584 -0.111 0.000 1.168 192 A CA 0.651 52.613 52.037 -0.125 0.000 0.804 192 A CB -0.447 18.495 19.000 -0.096 0.000 0.834 192 A HN 0.580 nan 8.150 nan 0.000 0.482 193 V N -2.670 117.148 119.914 -0.161 0.000 2.815 193 V HA 0.670 4.794 4.120 0.006 0.000 0.314 193 V C 0.675 176.701 176.094 -0.114 0.000 1.064 193 V CA 0.117 62.357 62.300 -0.100 0.000 0.952 193 V CB 1.541 33.317 31.823 -0.078 0.000 1.020 193 V HN 0.395 nan 8.190 nan 0.000 0.439 194 S N 1.957 117.629 115.700 -0.047 0.000 2.511 194 S HA 0.386 4.859 4.470 0.006 0.000 0.214 194 S C 0.662 175.212 174.600 -0.084 0.000 0.997 194 S CA -0.361 57.804 58.200 -0.058 0.000 0.908 194 S CB -0.065 63.127 63.200 -0.013 0.000 0.803 194 S HN 0.822 nan 8.310 nan 0.000 0.504 195 R N 0.564 121.018 120.500 -0.076 0.000 2.621 195 R HA 0.811 5.155 4.340 0.006 0.000 0.284 195 R C -1.389 174.899 176.300 -0.020 0.000 0.998 195 R CA -0.190 55.845 56.100 -0.109 0.000 0.895 195 R CB 2.275 32.375 30.300 -0.333 0.000 1.195 195 R HN 0.314 nan 8.270 nan 0.000 0.450 196 A N 2.673 125.494 122.820 0.001 0.000 2.590 196 A HA 0.418 4.742 4.320 0.006 0.000 0.294 196 A C -1.562 176.049 177.584 0.044 0.000 1.046 196 A CA -0.783 51.277 52.037 0.039 0.000 0.684 196 A CB 1.004 19.987 19.000 -0.029 0.000 1.279 196 A HN 0.527 nan 8.150 nan 0.000 0.415 197 L N 1.666 122.930 121.223 0.068 0.000 2.399 197 L HA 0.643 4.987 4.340 0.006 0.000 0.266 197 L C 1.430 178.187 176.870 -0.189 0.000 1.114 197 L CA 0.941 55.779 54.840 -0.002 0.000 0.804 197 L CB 0.797 42.883 42.059 0.046 0.000 1.146 197 L HN 1.914 nan 8.230 nan 0.000 0.451 198 G N 0.619 109.115 108.800 -0.507 0.000 2.539 198 G HA2 -0.291 3.673 3.960 0.006 0.000 0.256 198 G HA3 -0.291 3.673 3.960 0.006 0.000 0.256 198 G C -0.204 174.156 174.900 -0.901 0.000 1.233 198 G CA -0.094 44.374 45.100 -1.053 0.000 0.936 198 G HN 0.809 nan 8.290 nan 0.000 0.571 199 D N -1.179 118.934 120.400 -0.479 0.000 2.708 199 D HA -0.160 4.484 4.640 0.006 0.000 0.236 199 D C 1.089 177.371 176.300 -0.030 0.000 1.146 199 D CA 1.426 55.355 54.000 -0.119 0.000 0.662 199 D CB -1.201 39.556 40.800 -0.073 0.000 1.059 199 D HN 0.471 nan 8.370 nan 0.000 0.428 200 F N 0.600 120.619 119.950 0.115 0.000 2.269 200 F HA -0.106 4.424 4.527 0.005 0.000 0.301 200 F C 2.178 178.009 175.800 0.052 0.000 1.082 200 F CA 0.788 58.828 58.000 0.068 0.000 1.360 200 F CB -0.175 38.836 39.000 0.017 0.000 1.041 200 F HN -0.023 nan 8.300 nan 0.000 0.512 201 D N -1.196 119.315 120.400 0.186 0.000 2.265 201 D HA -0.200 4.444 4.640 0.006 0.000 0.208 201 D C 1.483 177.710 176.300 -0.122 0.000 0.977 201 D CA 1.264 55.264 54.000 0.000 0.000 0.871 201 D CB -0.404 40.341 40.800 -0.092 0.000 0.925 201 D HN 0.348 nan 8.370 nan 0.000 0.485 202 Y N -0.060 120.261 120.300 0.035 0.000 2.461 202 Y HA 0.199 4.753 4.550 0.006 0.000 0.277 202 Y C 0.882 176.796 175.900 0.023 0.000 1.182 202 Y CA 0.240 58.349 58.100 0.015 0.000 1.276 202 Y CB 0.494 38.953 38.460 -0.001 0.000 1.087 202 Y HN -0.223 nan 8.280 nan 0.000 0.519 203 K N -0.935 119.560 120.400 0.159 0.000 3.045 203 K HA 0.296 4.619 4.320 0.006 0.000 0.211 203 K C -0.406 176.231 176.600 0.062 0.000 1.141 203 K CA 0.004 56.373 56.287 0.136 0.000 1.036 203 K CB 0.103 32.737 32.500 0.223 0.000 0.851 203 K HN 0.144 nan 8.250 nan 0.000 0.462 204 C N 0.860 120.152 119.300 -0.014 0.000 2.976 204 C HA 0.211 4.674 4.460 0.006 0.000 0.274 204 C C 0.480 175.324 174.990 -0.242 0.000 1.487 204 C CA -0.553 58.396 59.018 -0.115 0.000 1.789 204 C CB -0.280 27.383 27.740 -0.129 0.000 2.771 204 C HN 0.137 nan 8.230 nan 0.000 0.551 205 V N 3.225 123.059 119.914 -0.135 0.000 2.439 205 V HA 0.124 4.247 4.120 0.006 0.000 0.271 205 V C 0.383 176.421 176.094 -0.092 0.000 1.040 205 V CA 0.171 62.392 62.300 -0.131 0.000 1.002 205 V CB -0.302 31.500 31.823 -0.035 0.000 1.000 205 V HN 0.502 nan 8.190 nan 0.000 0.477 206 H N 3.713 122.789 119.070 0.010 0.000 2.848 206 H HA 0.245 4.804 4.556 0.006 0.000 0.341 206 H C 1.369 176.702 175.328 0.009 0.000 1.060 206 H CA 0.927 56.979 56.048 0.007 0.000 1.444 206 H CB 0.734 30.498 29.762 0.003 0.000 1.446 206 H HN 0.990 nan 8.280 nan 0.000 0.583 207 G N 2.528 111.412 108.800 0.140 0.000 2.136 207 G HA2 -0.220 3.743 3.960 0.006 0.000 0.242 207 G HA3 -0.220 3.743 3.960 0.006 0.000 0.242 207 G C 0.026 174.960 174.900 0.055 0.000 0.989 207 G CA -0.108 45.039 45.100 0.078 0.000 0.682 207 G HN 0.471 nan 8.290 nan 0.000 0.522 208 K N 0.073 120.505 120.400 0.053 0.000 2.422 208 K HA 0.625 4.948 4.320 0.006 0.000 0.251 208 K C 0.785 177.409 176.600 0.040 0.000 0.933 208 K CA -0.130 56.180 56.287 0.039 0.000 0.798 208 K CB 1.895 34.415 32.500 0.033 0.000 1.238 208 K HN 0.366 nan 8.250 nan 0.000 0.428 209 G N 1.796 110.617 108.800 0.035 0.000 2.684 209 G HA2 0.127 4.091 3.960 0.006 0.000 0.255 209 G HA3 0.127 4.091 3.960 0.006 0.000 0.255 209 G C -1.617 173.309 174.900 0.042 0.000 1.219 209 G CA -0.854 44.268 45.100 0.037 0.000 0.901 209 G HN 0.230 nan 8.290 nan 0.000 0.548 210 P HA -0.083 nan 4.420 nan 0.000 0.218 210 P C 1.916 179.250 177.300 0.056 0.000 1.148 210 P CA 2.109 65.246 63.100 0.061 0.000 0.822 210 P CB 0.046 31.787 31.700 0.068 0.000 0.784 211 T N -4.293 110.286 114.554 0.041 0.000 3.107 211 T HA 0.131 4.485 4.350 0.006 0.000 0.249 211 T C 0.941 175.652 174.700 0.018 0.000 1.096 211 T CA 0.221 62.337 62.100 0.026 0.000 1.012 211 T CB -0.580 68.298 68.868 0.017 0.000 0.977 211 T HN 0.172 nan 8.240 nan 0.000 0.527 212 E N 0.594 120.809 120.200 0.026 0.000 2.603 212 E HA 0.172 4.526 4.350 0.006 0.000 0.211 212 E C 0.222 176.840 176.600 0.029 0.000 0.995 212 E CA -0.444 55.970 56.400 0.023 0.000 0.990 212 E CB 0.409 30.123 29.700 0.024 0.000 1.036 212 E HN 0.413 nan 8.360 nan 0.000 0.475 213 Q N 0.472 120.294 119.800 0.037 0.000 2.500 213 Q HA 0.141 4.484 4.340 0.006 0.000 0.215 213 Q C 1.611 177.642 176.000 0.051 0.000 1.062 213 Q CA 0.065 55.896 55.803 0.048 0.000 0.996 213 Q CB 0.868 29.647 28.738 0.068 0.000 1.239 213 Q HN 0.211 nan 8.270 nan 0.000 0.578 214 L N -0.267 121.002 121.223 0.078 0.000 2.012 214 L HA -0.124 4.219 4.340 0.006 0.000 0.210 214 L C 0.755 177.666 176.870 0.069 0.000 1.073 214 L CA 1.057 55.957 54.840 0.100 0.000 0.748 214 L CB -0.160 42.015 42.059 0.193 0.000 0.891 214 L HN 0.187 nan 8.230 nan 0.000 0.431 215 V N -0.617 119.342 119.914 0.074 0.000 2.459 215 V HA 0.262 4.385 4.120 0.006 0.000 0.295 215 V C -0.047 176.052 176.094 0.008 0.000 1.029 215 V CA -0.458 61.839 62.300 -0.004 0.000 0.874 215 V CB 1.615 33.399 31.823 -0.064 0.000 0.985 215 V HN 0.160 nan 8.190 nan 0.000 0.438 216 S N 6.159 121.843 115.700 -0.027 0.000 2.475 216 S HA 0.533 5.006 4.470 0.006 0.000 0.298 216 S C -1.676 172.917 174.600 -0.012 0.000 1.119 216 S CA -1.580 56.609 58.200 -0.018 0.000 1.085 216 S CB 1.891 65.060 63.200 -0.051 0.000 1.028 216 S HN 0.641 nan 8.310 nan 0.000 0.489 217 P HA 0.081 nan 4.420 nan 0.000 0.249 217 P C -0.028 177.338 177.300 0.110 0.000 1.229 217 P CA 0.073 63.249 63.100 0.126 0.000 0.788 217 P CB -0.067 31.738 31.700 0.176 0.000 1.072 218 E N 2.683 122.876 120.200 -0.011 0.000 2.299 218 E HA 0.159 4.513 4.350 0.006 0.000 0.272 218 E C -1.974 174.498 176.600 -0.213 0.000 1.043 218 E CA -2.295 54.058 56.400 -0.078 0.000 0.895 218 E CB 0.651 30.314 29.700 -0.062 0.000 1.011 218 E HN 0.158 nan 8.360 nan 0.000 0.432 219 P HA 0.132 nan 4.420 nan 0.000 0.279 219 P C -1.038 176.153 177.300 -0.181 0.000 1.252 219 P CA -0.292 62.510 63.100 -0.496 0.000 0.811 219 P CB 0.951 31.930 31.700 -1.201 0.000 1.035 220 E N 0.469 120.664 120.200 -0.008 0.000 2.151 220 E HA 0.425 4.778 4.350 0.006 0.000 0.275 220 E C -1.216 175.401 176.600 0.029 0.000 0.936 220 E CA -0.854 55.573 56.400 0.045 0.000 0.777 220 E CB 1.100 30.923 29.700 0.206 0.000 1.108 220 E HN 0.117 nan 8.360 nan 0.000 0.401 221 V N 4.215 124.070 119.914 -0.098 0.000 2.604 221 V HA 0.363 4.487 4.120 0.006 0.000 0.305 221 V C -1.108 174.848 176.094 -0.230 0.000 1.043 221 V CA -0.793 61.497 62.300 -0.018 0.000 0.888 221 V CB 1.676 33.519 31.823 0.034 0.000 0.995 221 V HN 0.725 nan 8.190 nan 0.000 0.429 222 H N 1.461 120.634 119.070 0.171 0.000 2.823 222 H HA 0.392 4.951 4.556 0.006 0.000 0.332 222 H C -0.949 174.390 175.328 0.019 0.000 0.980 222 H CA -0.551 55.514 56.048 0.028 0.000 1.286 222 H CB 1.457 31.106 29.762 -0.188 0.000 1.541 222 H HN 0.674 nan 8.280 nan 0.000 0.521 223 D N 3.735 124.203 120.400 0.114 0.000 2.316 223 D HA 0.170 4.813 4.640 0.006 0.000 0.245 223 D C -0.480 175.779 176.300 -0.068 0.000 1.171 223 D CA -0.178 53.812 54.000 -0.016 0.000 0.856 223 D CB 0.481 41.309 40.800 0.047 0.000 1.090 223 D HN 0.445 nan 8.370 nan 0.000 0.476 224 I N 3.571 124.070 120.570 -0.118 0.000 2.355 224 I HA 0.161 4.335 4.170 0.006 0.000 0.288 224 I C 0.585 176.631 176.117 -0.117 0.000 0.999 224 I CA -0.818 60.426 61.300 -0.093 0.000 1.163 224 I CB 1.364 39.322 38.000 -0.070 0.000 1.316 224 I HN 0.244 nan 8.210 nan 0.000 0.454 225 E N 6.418 126.549 120.200 -0.115 0.000 2.415 225 E HA 0.119 4.472 4.350 0.006 0.000 0.263 225 E C -0.234 176.210 176.600 -0.261 0.000 0.995 225 E CA -0.129 56.118 56.400 -0.255 0.000 0.915 225 E CB 0.745 30.323 29.700 -0.204 0.000 0.951 225 E HN 0.421 nan 8.360 nan 0.000 0.449 226 R N 1.346 121.649 120.500 -0.329 0.000 2.641 226 R HA 0.150 4.493 4.340 0.006 0.000 0.269 226 R C -0.060 176.066 176.300 -0.290 0.000 1.074 226 R CA 0.036 55.947 56.100 -0.314 0.000 1.133 226 R CB 0.903 31.027 30.300 -0.294 0.000 1.029 226 R HN 0.283 nan 8.270 nan 0.000 0.488 227 S N 0.863 116.365 115.700 -0.330 0.000 2.745 227 S HA 0.067 4.540 4.470 0.006 0.000 0.283 227 S C 0.575 175.010 174.600 -0.275 0.000 1.170 227 S CA -0.694 57.343 58.200 -0.271 0.000 1.119 227 S CB 1.269 64.302 63.200 -0.277 0.000 1.035 227 S HN 0.705 nan 8.310 nan 0.000 0.483 228 E N 3.763 123.845 120.200 -0.196 0.000 2.110 228 E HA -0.153 4.201 4.350 0.006 0.000 0.193 228 E C 1.311 177.841 176.600 -0.117 0.000 0.988 228 E CA 1.956 58.269 56.400 -0.145 0.000 0.804 228 E CB 0.058 29.704 29.700 -0.089 0.000 0.745 228 E HN 0.835 nan 8.360 nan 0.000 0.458 229 E N -0.578 119.554 120.200 -0.113 0.000 2.158 229 E HA -0.092 4.261 4.350 0.006 0.000 0.191 229 E C 1.127 177.669 176.600 -0.097 0.000 0.982 229 E CA 1.188 57.537 56.400 -0.084 0.000 0.823 229 E CB 0.189 29.846 29.700 -0.071 0.000 0.766 229 E HN 0.275 nan 8.360 nan 0.000 0.468 230 D N -0.045 120.266 120.400 -0.148 0.000 2.422 230 D HA 0.006 4.650 4.640 0.006 0.000 0.218 230 D C -0.252 175.923 176.300 -0.208 0.000 1.047 230 D CA 0.177 54.081 54.000 -0.159 0.000 0.885 230 D CB 0.174 40.869 40.800 -0.176 0.000 1.035 230 D HN -0.038 nan 8.370 nan 0.000 0.502 231 D N 1.532 121.747 120.400 -0.308 0.000 2.450 231 D HA 0.033 4.677 4.640 0.006 0.000 0.247 231 D C 1.181 177.388 176.300 -0.155 0.000 1.162 231 D CA 0.521 54.266 54.000 -0.424 0.000 0.879 231 D CB 1.416 41.619 40.800 -0.995 0.000 1.163 231 D HN 0.155 nan 8.370 nan 0.000 0.472 232 Q N 1.453 121.239 119.800 -0.024 0.000 2.622 232 Q HA 0.188 4.532 4.340 0.006 0.000 0.208 232 Q C -0.047 176.193 176.000 0.399 0.000 0.911 232 Q CA 0.292 56.172 55.803 0.129 0.000 0.893 232 Q CB 0.667 29.367 28.738 -0.064 0.000 1.124 232 Q HN 0.588 nan 8.270 nan 0.000 0.634 233 F N -1.511 118.630 119.950 0.318 0.000 2.713 233 F HA 0.607 5.137 4.527 0.005 0.000 0.311 233 F C -1.470 174.477 175.800 0.245 0.000 1.141 233 F CA -1.412 56.716 58.000 0.214 0.000 0.939 233 F CB 0.949 39.990 39.000 0.069 0.000 1.325 233 F HN -0.222 nan 8.300 nan 0.000 0.453 234 I N 2.646 123.450 120.570 0.390 0.000 2.474 234 I HA 0.509 4.682 4.170 0.006 0.000 0.294 234 I C -0.902 175.410 176.117 0.324 0.000 1.005 234 I CA -0.781 60.735 61.300 0.359 0.000 1.113 234 I CB 2.061 40.179 38.000 0.196 0.000 1.289 234 I HN 0.508 nan 8.210 nan 0.000 0.436 235 I N 6.948 127.765 120.570 0.411 0.000 2.378 235 I HA 0.420 4.594 4.170 0.006 0.000 0.291 235 I C -0.775 175.569 176.117 0.379 0.000 0.992 235 I CA -0.519 60.981 61.300 0.334 0.000 1.154 235 I CB 1.407 39.641 38.000 0.391 0.000 1.315 235 I HN 0.263 nan 8.210 nan 0.000 0.448 236 L N 6.319 127.684 121.223 0.237 0.000 2.341 236 L HA 0.912 5.255 4.340 0.006 0.000 0.278 236 L C -0.242 176.756 176.870 0.215 0.000 1.005 236 L CA -0.478 54.520 54.840 0.263 0.000 0.818 236 L CB 1.827 43.958 42.059 0.119 0.000 1.259 236 L HN 0.727 nan 8.230 nan 0.000 0.418 237 A N 1.456 124.490 122.820 0.357 0.000 2.604 237 A HA 0.663 4.986 4.320 0.006 0.000 0.295 237 A C -0.474 177.289 177.584 0.297 0.000 1.067 237 A CA -0.708 51.426 52.037 0.162 0.000 0.683 237 A CB 1.151 19.992 19.000 -0.264 0.000 1.281 237 A HN 0.877 nan 8.150 nan 0.000 0.407 238 C N 0.520 119.907 119.300 0.146 0.000 2.563 238 C HA 0.568 5.031 4.460 0.006 0.000 0.358 238 C C 1.551 176.684 174.990 0.238 0.000 1.336 238 C CA 0.413 59.548 59.018 0.196 0.000 2.454 238 C CB 0.256 28.074 27.740 0.131 0.000 2.448 238 C HN 0.967 nan 8.230 nan 0.000 0.670 239 D N 0.467 121.022 120.400 0.258 0.000 2.311 239 D HA -0.042 4.601 4.640 0.006 0.000 0.212 239 D C 1.936 178.318 176.300 0.135 0.000 0.972 239 D CA 1.640 55.788 54.000 0.248 0.000 0.887 239 D CB -1.036 39.872 40.800 0.181 0.000 0.915 239 D HN 0.882 nan 8.370 nan 0.000 0.497 240 G N 0.597 109.447 108.800 0.085 0.000 2.485 240 G HA2 -0.201 3.763 3.960 0.006 0.000 0.221 240 G HA3 -0.201 3.763 3.960 0.006 0.000 0.221 240 G C 1.540 176.420 174.900 -0.033 0.000 1.115 240 G CA 0.764 45.889 45.100 0.042 0.000 0.751 240 G HN 0.274 nan 8.290 nan 0.000 0.567 241 I N -0.819 119.673 120.570 -0.129 0.000 2.385 241 I HA 0.067 4.240 4.170 0.006 0.000 0.244 241 I C 2.412 178.376 176.117 -0.256 0.000 1.089 241 I CA 0.399 61.519 61.300 -0.300 0.000 1.410 241 I CB -1.259 36.391 38.000 -0.583 0.000 1.117 241 I HN 0.316 nan 8.210 nan 0.000 0.429 242 W N 1.628 122.930 121.300 0.003 0.000 2.425 242 W HA -0.152 4.511 4.660 0.005 0.000 0.277 242 W C 2.046 178.551 176.519 -0.023 0.000 1.231 242 W CA 0.246 57.583 57.345 -0.014 0.000 1.248 242 W CB -0.563 28.890 29.460 -0.012 0.000 1.117 242 W HN 0.129 nan 8.180 nan 0.000 0.568 243 D N 0.003 120.505 120.400 0.170 0.000 2.221 243 D HA -0.157 4.487 4.640 0.006 0.000 0.204 243 D C 2.115 178.446 176.300 0.052 0.000 0.982 243 D CA 1.960 56.018 54.000 0.096 0.000 0.857 243 D CB -0.270 40.573 40.800 0.071 0.000 0.934 243 D HN 0.275 nan 8.370 nan 0.000 0.475 244 V N -4.040 115.889 119.914 0.024 0.000 3.432 244 V HA 0.363 4.487 4.120 0.006 0.000 0.298 244 V C 0.358 176.437 176.094 -0.025 0.000 1.464 244 V CA -0.265 62.028 62.300 -0.011 0.000 1.046 244 V CB 0.204 32.007 31.823 -0.034 0.000 0.887 244 V HN -0.122 nan 8.190 nan 0.000 0.441 245 M N 1.295 120.893 119.600 -0.002 0.000 2.326 245 M HA 0.702 5.185 4.480 0.006 0.000 0.292 245 M C 0.330 176.709 176.300 0.131 0.000 1.081 245 M CA -0.189 55.114 55.300 0.005 0.000 0.919 245 M CB 2.181 34.733 32.600 -0.080 0.000 1.634 245 M HN 0.264 nan 8.290 nan 0.000 0.451 246 G N 1.131 109.989 108.800 0.096 0.000 2.580 246 G HA2 0.190 4.153 3.960 0.006 0.000 0.278 246 G HA3 0.190 4.153 3.960 0.006 0.000 0.278 246 G C 0.527 175.529 174.900 0.170 0.000 1.212 246 G CA -0.471 44.686 45.100 0.095 0.000 0.939 246 G HN 0.784 nan 8.290 nan 0.000 0.513 247 N N 0.006 118.718 118.700 0.019 0.000 2.036 247 N HA -0.131 4.613 4.740 0.006 0.000 0.195 247 N C 1.988 177.546 175.510 0.080 0.000 1.037 247 N CA 1.562 54.613 53.050 0.002 0.000 0.855 247 N CB -0.166 38.063 38.487 -0.429 0.000 1.033 247 N HN 0.640 nan 8.380 nan 0.000 0.423 248 E N 0.885 121.090 120.200 0.008 0.000 2.072 248 E HA -0.037 4.316 4.350 0.006 0.000 0.190 248 E C 1.856 178.510 176.600 0.090 0.000 0.982 248 E CA 0.650 57.077 56.400 0.045 0.000 0.803 248 E CB 0.018 29.723 29.700 0.007 0.000 0.755 248 E HN 0.408 nan 8.360 nan 0.000 0.453 249 E N -0.015 120.231 120.200 0.077 0.000 2.049 249 E HA -0.230 4.123 4.350 0.006 0.000 0.198 249 E C 2.002 178.688 176.600 0.144 0.000 1.007 249 E CA 1.125 57.577 56.400 0.085 0.000 0.809 249 E CB -0.157 29.567 29.700 0.040 0.000 0.749 249 E HN 0.129 nan 8.360 nan 0.000 0.450 250 L N 0.825 122.145 121.223 0.161 0.000 2.093 250 L HA -0.128 4.215 4.340 0.006 0.000 0.208 250 L C 2.409 179.433 176.870 0.257 0.000 1.085 250 L CA 1.458 56.413 54.840 0.192 0.000 0.755 250 L CB -0.643 41.477 42.059 0.101 0.000 0.904 250 L HN 0.249 nan 8.230 nan 0.000 0.435 251 C N -0.053 119.416 119.300 0.282 0.000 2.413 251 C HA -0.183 4.280 4.460 0.006 0.000 0.276 251 C C 2.499 177.673 174.990 0.306 0.000 1.236 251 C CA 1.281 60.513 59.018 0.356 0.000 1.735 251 C CB -1.006 26.898 27.740 0.274 0.000 2.031 251 C HN 0.632 nan 8.230 nan 0.000 0.474 252 D N -0.389 120.140 120.400 0.215 0.000 2.123 252 D HA -0.130 4.513 4.640 0.006 0.000 0.196 252 D C 1.800 178.202 176.300 0.170 0.000 0.992 252 D CA 1.304 55.407 54.000 0.171 0.000 0.833 252 D CB -0.706 40.175 40.800 0.135 0.000 0.954 252 D HN 0.569 nan 8.370 nan 0.000 0.455 253 F N 1.579 121.552 119.950 0.039 0.000 2.102 253 F HA -0.201 4.329 4.527 0.006 0.000 0.298 253 F C 2.240 178.018 175.800 -0.037 0.000 1.105 253 F CA 0.949 58.947 58.000 -0.003 0.000 1.239 253 F CB -0.524 38.464 39.000 -0.020 0.000 0.991 253 F HN -0.214 nan 8.300 nan 0.000 0.474 254 V N 1.147 120.956 119.914 -0.176 0.000 2.332 254 V HA -0.312 3.811 4.120 0.006 0.000 0.248 254 V C 2.660 178.517 176.094 -0.395 0.000 1.055 254 V CA 2.269 64.326 62.300 -0.405 0.000 1.038 254 V CB -0.802 30.772 31.823 -0.415 0.000 0.651 254 V HN 0.334 nan 8.190 nan 0.000 0.450 255 R N 0.669 121.084 120.500 -0.142 0.000 2.083 255 R HA -0.210 4.133 4.340 0.006 0.000 0.237 255 R C 2.668 178.912 176.300 -0.093 0.000 1.137 255 R CA 2.137 58.227 56.100 -0.016 0.000 0.951 255 R CB -0.462 29.936 30.300 0.162 0.000 0.851 255 R HN 0.675 nan 8.270 nan 0.000 0.434 256 S N 0.281 115.913 115.700 -0.113 0.000 2.383 256 S HA -0.143 4.330 4.470 0.006 0.000 0.229 256 S C 1.942 176.416 174.600 -0.210 0.000 1.030 256 S CA 0.885 59.010 58.200 -0.125 0.000 1.002 256 S CB -0.284 62.871 63.200 -0.076 0.000 0.829 256 S HN 0.319 nan 8.310 nan 0.000 0.467 257 R N 1.234 121.507 120.500 -0.377 0.000 2.090 257 R HA 0.275 4.618 4.340 0.006 0.000 0.228 257 R C 2.393 178.544 176.300 -0.248 0.000 1.110 257 R CA 0.862 56.738 56.100 -0.373 0.000 0.973 257 R CB -1.336 28.620 30.300 -0.574 0.000 0.869 257 R HN 0.476 nan 8.270 nan 0.000 0.440 258 L N 0.867 121.944 121.223 -0.243 0.000 2.201 258 L HA -0.110 4.234 4.340 0.006 0.000 0.212 258 L C 1.821 178.630 176.870 -0.102 0.000 1.105 258 L CA 1.176 55.914 54.840 -0.171 0.000 0.775 258 L CB -0.300 41.653 42.059 -0.177 0.000 0.913 258 L HN 0.186 nan 8.230 nan 0.000 0.440 259 E N -0.863 119.283 120.200 -0.090 0.000 2.478 259 E HA -0.098 4.256 4.350 0.006 0.000 0.198 259 E C 1.841 178.408 176.600 -0.055 0.000 1.046 259 E CA 0.377 56.744 56.400 -0.054 0.000 0.870 259 E CB 0.340 30.017 29.700 -0.038 0.000 0.818 259 E HN 0.295 nan 8.360 nan 0.000 0.527 260 V N -0.045 119.823 119.914 -0.076 0.000 3.307 260 V HA 0.048 4.171 4.120 0.006 0.000 0.244 260 V C 0.383 176.439 176.094 -0.064 0.000 1.196 260 V CA 0.834 63.096 62.300 -0.064 0.000 1.132 260 V CB 1.167 32.948 31.823 -0.069 0.000 0.875 260 V HN 0.106 nan 8.190 nan 0.000 0.468 261 T N -0.274 114.231 114.554 -0.082 0.000 2.894 261 T HA 0.354 4.708 4.350 0.006 0.000 0.309 261 T C -0.336 174.314 174.700 -0.083 0.000 1.208 261 T CA -0.196 61.858 62.100 -0.077 0.000 1.016 261 T CB 2.002 70.820 68.868 -0.084 0.000 1.192 261 T HN 0.294 nan 8.240 nan 0.000 0.491 262 D N -0.883 119.476 120.400 -0.070 0.000 2.395 262 D HA 0.051 4.695 4.640 0.006 0.000 0.213 262 D C -0.015 176.237 176.300 -0.080 0.000 1.110 262 D CA -0.208 53.750 54.000 -0.071 0.000 0.835 262 D CB 0.189 40.958 40.800 -0.052 0.000 0.965 262 D HN 0.418 nan 8.370 nan 0.000 0.505 263 D N 1.285 121.636 120.400 -0.081 0.000 2.374 263 D HA 0.054 4.698 4.640 0.006 0.000 0.240 263 D C 1.252 177.492 176.300 -0.099 0.000 1.229 263 D CA -0.255 53.696 54.000 -0.083 0.000 0.895 263 D CB 0.694 41.453 40.800 -0.068 0.000 1.046 263 D HN 0.090 nan 8.370 nan 0.000 0.498 264 L N 2.742 123.898 121.223 -0.110 0.000 2.217 264 L HA -0.053 4.290 4.340 0.006 0.000 0.211 264 L C 2.061 178.867 176.870 -0.106 0.000 1.107 264 L CA 0.599 55.365 54.840 -0.122 0.000 0.783 264 L CB -0.111 41.870 42.059 -0.130 0.000 0.919 264 L HN 0.412 nan 8.230 nan 0.000 0.442 265 E N 0.567 120.711 120.200 -0.093 0.000 2.077 265 E HA -0.257 4.096 4.350 0.006 0.000 0.193 265 E C 2.119 178.680 176.600 -0.065 0.000 0.989 265 E CA 1.100 57.457 56.400 -0.071 0.000 0.800 265 E CB 0.011 29.674 29.700 -0.062 0.000 0.746 265 E HN 0.334 nan 8.360 nan 0.000 0.452 266 K N 0.961 121.320 120.400 -0.068 0.000 2.057 266 K HA -0.135 4.189 4.320 0.006 0.000 0.207 266 K C 2.098 178.655 176.600 -0.071 0.000 1.049 266 K CA 0.998 57.249 56.287 -0.059 0.000 0.931 266 K CB 0.081 32.546 32.500 -0.057 0.000 0.714 266 K HN -0.046 nan 8.250 nan 0.000 0.440 267 V N 0.880 120.731 119.914 -0.105 0.000 2.343 267 V HA -0.337 3.787 4.120 0.006 0.000 0.247 267 V C 2.491 178.522 176.094 -0.106 0.000 1.051 267 V CA 1.759 63.971 62.300 -0.145 0.000 1.036 267 V CB -0.537 31.162 31.823 -0.206 0.000 0.654 267 V HN 0.511 nan 8.190 nan 0.000 0.451 268 C N 0.286 119.531 119.300 -0.093 0.000 2.429 268 C HA -0.124 4.339 4.460 0.006 0.000 0.277 268 C C 2.722 177.686 174.990 -0.044 0.000 1.262 268 C CA 0.966 59.942 59.018 -0.071 0.000 1.733 268 C CB -1.463 26.234 27.740 -0.071 0.000 2.010 268 C HN 0.628 nan 8.230 nan 0.000 0.483 269 N N 1.040 119.718 118.700 -0.037 0.000 2.104 269 N HA -0.133 4.610 4.740 0.006 0.000 0.190 269 N C 1.597 177.105 175.510 -0.003 0.000 1.024 269 N CA 1.370 54.405 53.050 -0.024 0.000 0.853 269 N CB -0.527 37.947 38.487 -0.020 0.000 1.008 269 N HN 0.634 nan 8.380 nan 0.000 0.424 270 E N 0.149 120.365 120.200 0.027 0.000 2.110 270 E HA -0.091 4.262 4.350 0.006 0.000 0.193 270 E C 1.981 178.701 176.600 0.200 0.000 0.988 270 E CA 0.742 57.213 56.400 0.118 0.000 0.804 270 E CB 0.037 29.807 29.700 0.117 0.000 0.745 270 E HN 0.067 nan 8.360 nan 0.000 0.458 271 V N 0.723 120.742 119.914 0.175 0.000 2.261 271 V HA -0.245 3.878 4.120 0.006 0.000 0.246 271 V C 2.306 178.372 176.094 -0.046 0.000 1.047 271 V CA 1.415 63.794 62.300 0.132 0.000 1.015 271 V CB -0.392 31.453 31.823 0.036 0.000 0.642 271 V HN 0.144 nan 8.190 nan 0.000 0.446 272 V N 0.146 120.019 119.914 -0.068 0.000 2.295 272 V HA -0.261 3.863 4.120 0.006 0.000 0.246 272 V C 2.306 178.289 176.094 -0.184 0.000 1.049 272 V CA 2.274 64.506 62.300 -0.113 0.000 1.024 272 V CB -0.676 31.098 31.823 -0.082 0.000 0.648 272 V HN 0.568 nan 8.190 nan 0.000 0.447 273 D N -0.295 119.990 120.400 -0.192 0.000 2.117 273 D HA -0.136 4.507 4.640 0.006 0.000 0.197 273 D C 2.297 178.317 176.300 -0.468 0.000 0.987 273 D CA 1.847 55.608 54.000 -0.397 0.000 0.829 273 D CB -0.478 40.226 40.800 -0.160 0.000 0.961 273 D HN 0.380 nan 8.370 nan 0.000 0.460 274 T N 0.078 114.524 114.554 -0.180 0.000 2.720 274 T HA -0.163 4.191 4.350 0.006 0.000 0.268 274 T C 2.234 176.821 174.700 -0.190 0.000 1.037 274 T CA 1.064 63.070 62.100 -0.157 0.000 1.144 274 T CB -0.492 68.185 68.868 -0.319 0.000 0.864 274 T HN 0.242 nan 8.240 nan 0.000 0.444 275 C N 0.885 120.062 119.300 -0.206 0.000 2.440 275 C HA 0.128 4.591 4.460 0.006 0.000 0.278 275 C C 2.643 177.555 174.990 -0.130 0.000 1.295 275 C CA -0.103 58.819 59.018 -0.160 0.000 1.738 275 C CB -1.346 26.301 27.740 -0.156 0.000 1.987 275 C HN 0.520 nan 8.230 nan 0.000 0.492 276 L N 0.266 121.361 121.223 -0.214 0.000 1.990 276 L HA -0.196 4.147 4.340 0.006 0.000 0.213 276 L C 2.340 179.161 176.870 -0.082 0.000 1.072 276 L CA 2.260 56.983 54.840 -0.195 0.000 0.755 276 L CB -0.679 41.117 42.059 -0.438 0.000 0.889 276 L HN 0.353 nan 8.230 nan 0.000 0.432 277 Y N -0.111 120.191 120.300 0.004 0.000 2.571 277 Y HA -0.093 4.461 4.550 0.006 0.000 0.294 277 Y C 2.331 178.213 175.900 -0.030 0.000 1.141 277 Y CA 0.442 58.538 58.100 -0.007 0.000 1.308 277 Y CB -0.524 37.919 38.460 -0.027 0.000 1.002 277 Y HN 0.180 nan 8.280 nan 0.000 0.551 278 K N -0.651 119.782 120.400 0.055 0.000 2.444 278 K HA 0.228 4.552 4.320 0.006 0.000 0.193 278 K C 1.185 177.784 176.600 -0.003 0.000 1.024 278 K CA 0.628 56.916 56.287 0.002 0.000 1.077 278 K CB 0.108 32.577 32.500 -0.051 0.000 0.833 278 K HN 0.370 nan 8.250 nan 0.000 0.517 279 G N 1.203 110.015 108.800 0.020 0.000 2.154 279 G HA2 -0.225 3.738 3.960 0.006 0.000 0.186 279 G HA3 -0.225 3.738 3.960 0.006 0.000 0.186 279 G C -0.038 174.848 174.900 -0.024 0.000 1.000 279 G CA 0.031 45.124 45.100 -0.010 0.000 0.664 279 G HN 0.234 nan 8.290 nan 0.000 0.513 280 S N -0.109 115.598 115.700 0.012 0.000 2.510 280 S HA 0.512 4.986 4.470 0.006 0.000 0.279 280 S C 1.364 176.032 174.600 0.113 0.000 1.284 280 S CA 0.091 58.311 58.200 0.033 0.000 1.059 280 S CB 0.432 63.641 63.200 0.016 0.000 0.901 280 S HN 0.426 nan 8.310 nan 0.000 0.491 281 R N 2.479 123.037 120.500 0.096 0.000 2.546 281 R HA 0.237 4.580 4.340 0.006 0.000 0.320 281 R C -0.534 175.981 176.300 0.358 0.000 1.021 281 R CA -0.371 55.834 56.100 0.176 0.000 1.088 281 R CB 0.316 30.448 30.300 -0.279 0.000 1.278 281 R HN 0.541 nan 8.270 nan 0.000 0.557 282 D N 0.695 121.239 120.400 0.240 0.000 2.326 282 D HA 0.134 4.778 4.640 0.006 0.000 0.251 282 D C -0.454 175.943 176.300 0.161 0.000 1.023 282 D CA -0.635 53.487 54.000 0.204 0.000 0.966 282 D CB 0.845 41.732 40.800 0.145 0.000 1.156 282 D HN -0.043 nan 8.370 nan 0.000 0.494 283 N N 0.660 119.440 118.700 0.134 0.000 2.353 283 N HA 0.109 4.853 4.740 0.006 0.000 0.248 283 N C -0.339 175.214 175.510 0.072 0.000 1.240 283 N CA 0.446 53.553 53.050 0.095 0.000 0.862 283 N CB 0.559 39.099 38.487 0.088 0.000 1.086 283 N HN 0.298 nan 8.380 nan 0.000 0.453 284 M N 1.311 120.938 119.600 0.045 0.000 2.327 284 M HA 0.305 4.788 4.480 0.006 0.000 0.298 284 M C -1.205 175.105 176.300 0.017 0.000 1.065 284 M CA -0.460 54.847 55.300 0.012 0.000 0.916 284 M CB 2.067 34.650 32.600 -0.028 0.000 1.630 284 M HN 0.386 nan 8.290 nan 0.000 0.442 285 S N 2.023 117.732 115.700 0.014 0.000 2.547 285 S HA 0.809 5.283 4.470 0.006 0.000 0.281 285 S C -1.031 173.555 174.600 -0.025 0.000 1.118 285 S CA -0.792 57.421 58.200 0.020 0.000 0.947 285 S CB 2.283 65.538 63.200 0.093 0.000 1.053 285 S HN 0.460 nan 8.310 nan 0.000 0.482 286 V N 3.657 123.539 119.914 -0.053 0.000 2.686 286 V HA 0.567 4.691 4.120 0.006 0.000 0.306 286 V C -0.867 175.186 176.094 -0.069 0.000 1.065 286 V CA -0.618 61.640 62.300 -0.069 0.000 0.894 286 V CB 1.735 33.497 31.823 -0.102 0.000 1.004 286 V HN 0.836 nan 8.190 nan 0.000 0.424 287 I N 4.854 125.394 120.570 -0.050 0.000 2.433 287 I HA 0.489 4.663 4.170 0.006 0.000 0.292 287 I C -0.750 175.318 176.117 -0.081 0.000 1.001 287 I CA -0.562 60.696 61.300 -0.070 0.000 1.119 287 I CB 1.971 39.923 38.000 -0.081 0.000 1.289 287 I HN 0.351 nan 8.210 nan 0.000 0.438 288 L N 7.538 128.700 121.223 -0.102 0.000 2.319 288 L HA 0.580 4.923 4.340 0.006 0.000 0.281 288 L C -1.166 175.595 176.870 -0.181 0.000 1.005 288 L CA -0.657 54.113 54.840 -0.117 0.000 0.828 288 L CB 1.476 43.450 42.059 -0.141 0.000 1.227 288 L HN 0.550 nan 8.230 nan 0.000 0.415 289 I N 4.356 124.776 120.570 -0.249 0.000 2.355 289 I HA 0.292 4.465 4.170 0.006 0.000 0.288 289 I C -0.260 175.671 176.117 -0.310 0.000 0.999 289 I CA -0.110 60.941 61.300 -0.416 0.000 1.163 289 I CB 1.441 38.972 38.000 -0.782 0.000 1.316 289 I HN 0.468 nan 8.210 nan 0.000 0.454 290 C N 5.988 125.141 119.300 -0.246 0.000 2.341 290 C HA 0.569 5.033 4.460 0.006 0.000 0.338 290 C C 0.184 175.037 174.990 -0.229 0.000 1.257 290 C CA -0.535 58.410 59.018 -0.122 0.000 1.883 290 C CB -0.016 27.708 27.740 -0.027 0.000 2.334 290 C HN 0.481 nan 8.230 nan 0.000 0.524 291 F N 2.827 122.819 119.950 0.071 0.000 2.380 291 F HA 0.366 4.896 4.527 0.005 0.000 0.321 291 F C -1.090 174.731 175.800 0.035 0.000 1.103 291 F CA -1.857 56.167 58.000 0.040 0.000 1.067 291 F CB 0.014 39.024 39.000 0.018 0.000 1.265 291 F HN 0.399 nan 8.300 nan 0.000 0.517 292 P HA -0.177 nan 4.420 nan 0.000 0.217 292 P C -0.030 177.331 177.300 0.102 0.000 1.148 292 P CA 1.736 64.909 63.100 0.123 0.000 0.834 292 P CB 0.026 31.783 31.700 0.096 0.000 0.783 293 N N -1.203 117.566 118.700 0.115 0.000 2.279 293 N HA 0.273 5.017 4.740 0.006 0.000 0.226 293 N C 0.118 175.692 175.510 0.108 0.000 1.126 293 N CA -0.448 52.649 53.050 0.077 0.000 0.846 293 N CB 0.057 38.562 38.487 0.030 0.000 1.050 293 N HN 0.073 nan 8.380 nan 0.000 0.502 294 A N 1.774 124.692 122.820 0.163 0.000 2.492 294 A HA 0.170 4.494 4.320 0.006 0.000 0.236 294 A C -1.987 175.682 177.584 0.140 0.000 1.078 294 A CA -0.685 51.479 52.037 0.211 0.000 0.773 294 A CB -0.143 18.982 19.000 0.209 0.000 1.023 294 A HN 0.060 nan 8.150 nan 0.000 0.504 295 P HA 0.100 nan 4.420 nan 0.000 0.266 295 P C -0.481 176.843 177.300 0.039 0.000 1.193 295 P CA 0.246 63.399 63.100 0.088 0.000 0.770 295 P CB 0.351 32.107 31.700 0.093 0.000 0.836 296 K N 1.137 121.550 120.400 0.022 0.000 2.156 296 K HA 0.359 4.682 4.320 0.006 0.000 0.250 296 K C -0.524 176.070 176.600 -0.010 0.000 0.955 296 K CA -1.041 55.249 56.287 0.005 0.000 0.855 296 K CB 1.068 33.572 32.500 0.008 0.000 1.101 296 K HN 0.122 nan 8.250 nan 0.000 0.434 297 V N 1.715 121.618 119.914 -0.019 0.000 2.557 297 V HA -0.043 4.080 4.120 0.006 0.000 0.301 297 V C 0.831 176.915 176.094 -0.016 0.000 1.026 297 V CA 0.190 62.475 62.300 -0.025 0.000 1.137 297 V CB 0.636 32.443 31.823 -0.028 0.000 0.917 297 V HN 0.740 nan 8.190 nan 0.000 0.484 298 S N 6.436 122.126 115.700 -0.017 0.000 2.437 298 S HA 0.463 4.936 4.470 0.006 0.000 0.305 298 S C -1.381 173.211 174.600 -0.013 0.000 1.109 298 S CA -1.541 56.652 58.200 -0.012 0.000 1.099 298 S CB 1.730 64.924 63.200 -0.010 0.000 1.004 298 S HN 0.535 nan 8.310 nan 0.000 0.475 299 P HA -0.111 nan 4.420 nan 0.000 0.216 299 P C 1.167 178.462 177.300 -0.008 0.000 1.153 299 P CA 1.042 64.136 63.100 -0.009 0.000 0.858 299 P CB 0.189 31.886 31.700 -0.006 0.000 0.789 300 E N -0.536 119.659 120.200 -0.007 0.000 2.106 300 E HA -0.124 4.229 4.350 0.006 0.000 0.192 300 E C 2.026 178.621 176.600 -0.009 0.000 0.984 300 E CA 1.336 57.732 56.400 -0.007 0.000 0.806 300 E CB -0.961 28.735 29.700 -0.006 0.000 0.750 300 E HN 0.075 nan 8.360 nan 0.000 0.458 301 A N -0.200 122.613 122.820 -0.012 0.000 1.930 301 A HA -0.118 4.205 4.320 0.006 0.000 0.217 301 A C 2.422 179.997 177.584 -0.016 0.000 1.175 301 A CA 1.412 53.440 52.037 -0.015 0.000 0.627 301 A CB -0.620 18.368 19.000 -0.020 0.000 0.815 301 A HN 0.188 nan 8.150 nan 0.000 0.443 302 V N 0.131 120.036 119.914 -0.016 0.000 2.343 302 V HA -0.278 3.846 4.120 0.006 0.000 0.247 302 V C 2.462 178.551 176.094 -0.009 0.000 1.051 302 V CA 2.390 64.681 62.300 -0.015 0.000 1.036 302 V CB -0.649 31.164 31.823 -0.016 0.000 0.654 302 V HN 0.546 nan 8.190 nan 0.000 0.451 303 K N -0.020 120.376 120.400 -0.007 0.000 2.026 303 K HA -0.170 4.154 4.320 0.006 0.000 0.208 303 K C 2.254 178.853 176.600 -0.001 0.000 1.048 303 K CA 1.414 57.699 56.287 -0.003 0.000 0.929 303 K CB -0.226 32.272 32.500 -0.003 0.000 0.713 303 K HN 0.393 nan 8.250 nan 0.000 0.439 304 K N 0.771 121.168 120.400 -0.005 0.000 2.103 304 K HA -0.232 4.092 4.320 0.006 0.000 0.207 304 K C 2.138 178.735 176.600 -0.004 0.000 1.048 304 K CA 1.653 57.935 56.287 -0.008 0.000 0.930 304 K CB -0.027 32.465 32.500 -0.013 0.000 0.716 304 K HN 0.147 nan 8.250 nan 0.000 0.444 305 E N 0.910 121.109 120.200 -0.002 0.000 2.072 305 E HA -0.146 4.207 4.350 0.006 0.000 0.191 305 E C 1.825 178.434 176.600 0.014 0.000 0.985 305 E CA 1.281 57.684 56.400 0.005 0.000 0.801 305 E CB -0.076 29.623 29.700 -0.003 0.000 0.750 305 E HN 0.286 nan 8.360 nan 0.000 0.452 306 A N 0.595 123.422 122.820 0.011 0.000 1.902 306 A HA -0.213 4.110 4.320 0.006 0.000 0.217 306 A C 2.018 179.620 177.584 0.030 0.000 1.181 306 A CA 1.750 53.797 52.037 0.017 0.000 0.623 306 A CB -0.596 18.410 19.000 0.011 0.000 0.818 306 A HN 0.363 nan 8.150 nan 0.000 0.443 307 E N -0.755 119.461 120.200 0.028 0.000 2.077 307 E HA -0.175 4.179 4.350 0.006 0.000 0.193 307 E C 1.935 178.576 176.600 0.069 0.000 0.989 307 E CA 1.224 57.649 56.400 0.043 0.000 0.800 307 E CB -0.245 29.468 29.700 0.022 0.000 0.746 307 E HN 0.510 nan 8.360 nan 0.000 0.452 308 L N 1.442 122.690 121.223 0.041 0.000 2.046 308 L HA -0.177 4.166 4.340 0.006 0.000 0.208 308 L C 1.410 178.344 176.870 0.108 0.000 1.077 308 L CA 1.896 56.767 54.840 0.052 0.000 0.747 308 L CB -0.288 41.780 42.059 0.014 0.000 0.896 308 L HN -0.030 nan 8.230 nan 0.000 0.432 309 D N -0.295 120.149 120.400 0.074 0.000 2.097 309 D HA -0.223 4.421 4.640 0.006 0.000 0.195 309 D C 2.140 178.485 176.300 0.074 0.000 0.989 309 D CA 1.464 55.504 54.000 0.067 0.000 0.827 309 D CB -0.087 40.738 40.800 0.042 0.000 0.966 309 D HN 0.241 nan 8.370 nan 0.000 0.456 310 K N -0.152 120.292 120.400 0.073 0.000 2.057 310 K HA -0.190 4.133 4.320 0.006 0.000 0.207 310 K C 2.179 178.826 176.600 0.078 0.000 1.049 310 K CA 0.978 57.302 56.287 0.060 0.000 0.931 310 K CB -0.735 31.797 32.500 0.053 0.000 0.714 310 K HN 0.167 nan 8.250 nan 0.000 0.440 311 Y N 0.742 121.044 120.300 0.002 0.000 2.128 311 Y HA -0.197 4.356 4.550 0.006 0.000 0.284 311 Y C 1.643 177.546 175.900 0.004 0.000 1.154 311 Y CA 2.017 60.119 58.100 0.003 0.000 1.149 311 Y CB -0.115 38.348 38.460 0.004 0.000 0.976 311 Y HN 0.030 nan 8.280 nan 0.000 0.505 312 L N -0.229 121.109 121.223 0.191 0.000 2.056 312 L HA -0.214 4.129 4.340 0.006 0.000 0.207 312 L C 2.328 179.204 176.870 0.009 0.000 1.078 312 L CA 1.702 56.605 54.840 0.105 0.000 0.749 312 L CB -0.573 41.553 42.059 0.111 0.000 0.901 312 L HN 0.250 nan 8.230 nan 0.000 0.433 313 E N -0.586 119.619 120.200 0.009 0.000 2.070 313 E HA -0.259 4.095 4.350 0.006 0.000 0.197 313 E C 2.304 178.873 176.600 -0.052 0.000 1.004 313 E CA 1.839 58.231 56.400 -0.014 0.000 0.805 313 E CB -0.244 29.452 29.700 -0.006 0.000 0.744 313 E HN 0.524 nan 8.360 nan 0.000 0.451 314 C N 0.524 119.768 119.300 -0.093 0.000 2.440 314 C HA -0.032 4.431 4.460 0.006 0.000 0.278 314 C C 2.461 177.355 174.990 -0.160 0.000 1.295 314 C CA 0.182 59.119 59.018 -0.134 0.000 1.738 314 C CB -0.780 26.854 27.740 -0.177 0.000 1.987 314 C HN 0.360 nan 8.230 nan 0.000 0.492 315 R N 0.600 120.976 120.500 -0.207 0.000 2.092 315 R HA -0.070 4.273 4.340 0.006 0.000 0.231 315 R C 2.115 178.374 176.300 -0.068 0.000 1.119 315 R CA 1.065 57.066 56.100 -0.164 0.000 0.970 315 R CB -0.992 29.212 30.300 -0.159 0.000 0.864 315 R HN 0.443 nan 8.270 nan 0.000 0.440 316 V N 1.241 121.133 119.914 -0.037 0.000 2.343 316 V HA -0.243 3.880 4.120 0.006 0.000 0.247 316 V C 2.443 178.525 176.094 -0.021 0.000 1.051 316 V CA 1.979 64.283 62.300 0.007 0.000 1.036 316 V CB -0.492 31.355 31.823 0.039 0.000 0.654 316 V HN 0.383 nan 8.190 nan 0.000 0.451 317 E N -0.036 120.135 120.200 -0.049 0.000 2.058 317 E HA -0.255 4.098 4.350 0.006 0.000 0.194 317 E C 2.211 178.778 176.600 -0.055 0.000 0.997 317 E CA 1.580 57.943 56.400 -0.061 0.000 0.801 317 E CB -0.022 29.639 29.700 -0.065 0.000 0.746 317 E HN 0.556 nan 8.360 nan 0.000 0.450 318 E N 0.211 120.377 120.200 -0.057 0.000 2.152 318 E HA -0.120 4.234 4.350 0.006 0.000 0.192 318 E C 2.224 178.805 176.600 -0.031 0.000 0.983 318 E CA 0.631 57.001 56.400 -0.049 0.000 0.818 318 E CB -0.116 29.547 29.700 -0.063 0.000 0.758 318 E HN 0.460 nan 8.360 nan 0.000 0.467 319 I N 0.943 121.501 120.570 -0.021 0.000 2.202 319 I HA -0.225 3.948 4.170 0.006 0.000 0.242 319 I C 2.378 178.498 176.117 0.005 0.000 1.091 319 I CA 0.852 62.153 61.300 0.002 0.000 1.368 319 I CB -0.193 37.821 38.000 0.024 0.000 1.058 319 I HN 0.009 nan 8.210 nan 0.000 0.410 320 I N 0.196 120.763 120.570 -0.006 0.000 2.530 320 I HA -0.253 3.921 4.170 0.006 0.000 0.257 320 I C 0.594 176.692 176.117 -0.033 0.000 1.179 320 I CA 0.938 62.221 61.300 -0.027 0.000 1.440 320 I CB -0.173 37.777 38.000 -0.083 0.000 1.087 320 I HN 0.310 nan 8.210 nan 0.000 0.440 327 V N 0.321 120.231 119.914 -0.007 0.000 2.555 327 V HA 0.699 4.822 4.120 0.006 0.000 0.286 327 V C -1.180 174.930 176.094 0.027 0.000 1.044 327 V CA -1.721 60.581 62.300 0.003 0.000 1.026 327 V CB 0.685 32.501 31.823 -0.012 0.000 0.981 327 V HN 0.392 nan 8.190 nan 0.000 0.480 328 P HA 0.234 nan 4.420 nan 0.000 0.271 328 P C -0.536 176.871 177.300 0.178 0.000 1.218 328 P CA -0.095 63.036 63.100 0.052 0.000 0.780 328 P CB 0.625 32.377 31.700 0.086 0.000 0.901 329 D N 1.338 121.807 120.400 0.114 0.000 2.414 329 D HA -0.042 4.602 4.640 0.006 0.000 0.251 329 D C 1.119 177.372 176.300 -0.079 0.000 1.252 329 D CA -0.587 53.477 54.000 0.106 0.000 0.999 329 D CB 0.179 41.018 40.800 0.065 0.000 1.093 329 D HN 0.125 nan 8.370 nan 0.000 0.515 330 L N 0.568 121.517 121.223 -0.457 0.000 2.056 330 L HA -0.125 4.218 4.340 0.006 0.000 0.207 330 L C 2.126 178.849 176.870 -0.246 0.000 1.078 330 L CA 1.365 55.820 54.840 -0.642 0.000 0.749 330 L CB -0.501 41.105 42.059 -0.755 0.000 0.901 330 L HN 0.419 nan 8.230 nan 0.000 0.433 331 V N -0.377 119.457 119.914 -0.134 0.000 2.282 331 V HA -0.386 3.737 4.120 0.006 0.000 0.249 331 V C 2.445 178.480 176.094 -0.100 0.000 1.057 331 V CA 2.347 64.591 62.300 -0.094 0.000 1.032 331 V CB -1.052 30.737 31.823 -0.057 0.000 0.645 331 V HN 0.572 nan 8.190 nan 0.000 0.447 332 H N -1.079 117.956 119.070 -0.059 0.000 2.428 332 H HA -0.041 4.518 4.556 0.006 0.000 0.296 332 H C 2.121 177.439 175.328 -0.017 0.000 1.062 332 H CA 1.489 57.522 56.048 -0.025 0.000 1.350 332 H CB -0.187 29.574 29.762 -0.002 0.000 1.403 332 H HN 0.223 nan 8.280 nan 0.000 0.533 333 V N 0.254 120.219 119.914 0.085 0.000 2.307 333 V HA -0.268 3.855 4.120 0.006 0.000 0.245 333 V C 2.276 178.374 176.094 0.007 0.000 1.045 333 V CA 1.445 63.782 62.300 0.061 0.000 1.024 333 V CB -0.344 31.536 31.823 0.096 0.000 0.651 333 V HN 0.431 nan 8.190 nan 0.000 0.449 334 M N -0.518 119.055 119.600 -0.045 0.000 2.108 334 M HA -0.196 4.287 4.480 0.006 0.000 0.261 334 M C 2.299 178.571 176.300 -0.047 0.000 1.066 334 M CA 1.774 57.039 55.300 -0.059 0.000 1.107 334 M CB -1.321 31.221 32.600 -0.098 0.000 1.356 334 M HN 0.276 nan 8.290 nan 0.000 0.406 335 R N -0.395 120.067 120.500 -0.063 0.000 2.081 335 R HA -0.130 4.213 4.340 0.006 0.000 0.235 335 R C 2.055 178.340 176.300 -0.025 0.000 1.131 335 R CA 2.091 58.151 56.100 -0.066 0.000 0.960 335 R CB -0.152 30.070 30.300 -0.131 0.000 0.856 335 R HN 0.333 nan 8.270 nan 0.000 0.436 336 T N 1.337 115.891 114.554 0.001 0.000 2.737 336 T HA -0.102 4.252 4.350 0.006 0.000 0.265 336 T C 1.808 176.519 174.700 0.019 0.000 1.038 336 T CA 1.316 63.428 62.100 0.020 0.000 1.144 336 T CB -0.159 68.733 68.868 0.040 0.000 0.866 336 T HN 0.159 nan 8.240 nan 0.000 0.434 337 L N 0.871 122.105 121.223 0.018 0.000 2.042 337 L HA -0.145 4.199 4.340 0.006 0.000 0.210 337 L C 3.045 179.929 176.870 0.022 0.000 1.076 337 L CA 1.311 56.168 54.840 0.027 0.000 0.749 337 L CB -0.703 41.372 42.059 0.026 0.000 0.893 337 L HN 0.252 nan 8.230 nan 0.000 0.432 338 A N 0.107 122.929 122.820 0.003 0.000 1.902 338 A HA -0.232 4.091 4.320 0.006 0.000 0.217 338 A C 2.478 180.064 177.584 0.003 0.000 1.181 338 A CA 2.056 54.092 52.037 -0.002 0.000 0.623 338 A CB -0.780 18.209 19.000 -0.018 0.000 0.818 338 A HN 0.532 nan 8.150 nan 0.000 0.443 339 S N -0.239 115.463 115.700 0.003 0.000 2.507 339 S HA -0.090 4.384 4.470 0.006 0.000 0.235 339 S C 1.271 175.880 174.600 0.016 0.000 0.988 339 S CA 1.177 59.381 58.200 0.006 0.000 0.944 339 S CB -0.374 62.830 63.200 0.005 0.000 0.762 339 S HN 0.681 nan 8.310 nan 0.000 0.526 340 E N 1.272 121.487 120.200 0.026 0.000 2.481 340 E HA 0.079 4.433 4.350 0.006 0.000 0.195 340 E C -0.359 176.263 176.600 0.037 0.000 1.047 340 E CA -0.176 56.247 56.400 0.040 0.000 0.867 340 E CB -0.178 29.559 29.700 0.062 0.000 0.858 340 E HN 0.425 nan 8.360 nan 0.000 0.513 341 N N 1.174 119.888 118.700 0.024 0.000 2.686 341 N HA -0.214 4.530 4.740 0.006 0.000 0.261 341 N C -0.722 174.797 175.510 0.015 0.000 1.001 341 N CA 0.807 53.865 53.050 0.014 0.000 0.764 341 N CB -1.529 36.963 38.487 0.008 0.000 0.898 341 N HN 0.271 nan 8.380 nan 0.000 0.544 342 I N 1.381 121.966 120.570 0.024 0.000 2.668 342 I HA 0.020 4.194 4.170 0.006 0.000 0.285 342 I C -0.993 175.103 176.117 -0.035 0.000 1.168 342 I CA -0.878 60.428 61.300 0.010 0.000 1.424 342 I CB 0.214 38.245 38.000 0.051 0.000 1.377 342 I HN 0.102 nan 8.210 nan 0.000 0.560 343 P HA 0.153 nan 4.420 nan 0.000 0.276 343 P C -0.050 177.198 177.300 -0.086 0.000 1.261 343 P CA -0.298 62.758 63.100 -0.073 0.000 0.800 343 P CB 0.931 32.581 31.700 -0.084 0.000 1.066 344 S N -2.513 113.154 115.700 -0.055 0.000 3.561 344 S HA -0.151 4.322 4.470 0.006 0.000 0.318 344 S C 0.558 175.144 174.600 -0.024 0.000 1.181 344 S CA 0.493 58.666 58.200 -0.045 0.000 0.916 344 S CB -2.410 60.747 63.200 -0.071 0.000 0.966 344 S HN 0.390 nan 8.310 nan 0.000 0.550 345 L N 1.070 122.288 121.223 -0.009 0.000 2.464 345 L HA 0.315 4.658 4.340 0.006 0.000 0.264 345 L C -1.734 175.166 176.870 0.050 0.000 1.199 345 L CA -1.941 52.910 54.840 0.020 0.000 0.818 345 L CB -0.167 41.902 42.059 0.017 0.000 1.102 345 L HN -0.063 nan 8.230 nan 0.000 0.473 346 P HA 0.057 nan 4.420 nan 0.000 0.265 346 P C -2.431 174.966 177.300 0.163 0.000 1.193 346 P CA -0.788 62.411 63.100 0.165 0.000 0.765 346 P CB -0.137 31.760 31.700 0.328 0.000 0.823 347 P HA -0.027 nan 4.420 nan 0.000 0.268 347 P C 1.098 178.499 177.300 0.168 0.000 1.204 347 P CA 0.959 64.134 63.100 0.124 0.000 0.768 347 P CB 0.408 32.173 31.700 0.108 0.000 0.842 348 G N 3.243 112.085 108.800 0.071 0.000 2.779 348 G HA2 -0.352 3.612 3.960 0.006 0.000 0.230 348 G HA3 -0.352 3.612 3.960 0.006 0.000 0.230 348 G C 1.331 176.138 174.900 -0.155 0.000 1.243 348 G CA 0.564 45.668 45.100 0.006 0.000 0.769 348 G HN 0.728 nan 8.290 nan 0.000 0.516 349 G N 0.269 108.915 108.800 -0.257 0.000 2.403 349 G HA2 0.293 4.256 3.960 0.006 0.000 0.216 349 G HA3 0.293 4.256 3.960 0.006 0.000 0.216 349 G C 0.747 175.509 174.900 -0.230 0.000 1.154 349 G CA 1.748 46.489 45.100 -0.598 0.000 0.784 349 G HN 1.246 nan 8.290 nan 0.000 0.538 350 E N -0.957 119.198 120.200 -0.075 0.000 3.611 350 E HA -0.263 4.090 4.350 0.006 0.000 0.238 350 E C 1.393 177.982 176.600 -0.019 0.000 1.468 350 E CA 0.813 57.193 56.400 -0.033 0.000 2.235 350 E CB -1.500 28.173 29.700 -0.044 0.000 2.090 350 E HN 0.163 nan 8.360 nan 0.000 0.483 351 L N 0.605 121.819 121.223 -0.015 0.000 2.083 351 L HA -0.185 4.158 4.340 0.006 0.000 0.209 351 L C 2.723 179.588 176.870 -0.009 0.000 1.083 351 L CA 1.810 56.647 54.840 -0.006 0.000 0.752 351 L CB -0.591 41.462 42.059 -0.010 0.000 0.899 351 L HN 0.665 nan 8.230 nan 0.000 0.433 352 A N -0.045 122.767 122.820 -0.014 0.000 1.940 352 A HA -0.248 4.076 4.320 0.006 0.000 0.219 352 A C 2.386 180.014 177.584 0.072 0.000 1.176 352 A CA 2.059 54.115 52.037 0.032 0.000 0.631 352 A CB -0.651 18.365 19.000 0.026 0.000 0.814 352 A HN 0.582 nan 8.150 nan 0.000 0.446 353 S N -1.331 114.365 115.700 -0.007 0.000 2.515 353 S HA 0.013 4.486 4.470 0.006 0.000 0.231 353 S C 1.204 175.876 174.600 0.120 0.000 0.987 353 S CA 0.953 59.178 58.200 0.042 0.000 0.936 353 S CB 0.018 63.210 63.200 -0.015 0.000 0.766 353 S HN 0.410 nan 8.310 nan 0.000 0.528 354 K N 0.911 121.353 120.400 0.070 0.000 2.373 354 K HA 0.310 4.634 4.320 0.006 0.000 0.202 354 K C 1.584 178.189 176.600 0.007 0.000 1.025 354 K CA -0.129 56.191 56.287 0.055 0.000 1.115 354 K CB -0.007 32.521 32.500 0.048 0.000 0.858 354 K HN 0.430 nan 8.250 nan 0.000 0.525 355 R N 1.461 121.939 120.500 -0.036 0.000 2.081 355 R HA -0.074 4.270 4.340 0.006 0.000 0.235 355 R C 1.362 177.553 176.300 -0.180 0.000 1.131 355 R CA 1.436 57.416 56.100 -0.201 0.000 0.960 355 R CB 0.101 30.077 30.300 -0.540 0.000 0.856 355 R HN 0.067 nan 8.270 nan 0.000 0.436 356 N N 0.099 118.760 118.700 -0.065 0.000 2.104 356 N HA -0.154 4.589 4.740 0.006 0.000 0.190 356 N C 1.749 177.256 175.510 -0.004 0.000 1.024 356 N CA 1.379 54.425 53.050 -0.006 0.000 0.853 356 N CB -0.332 38.207 38.487 0.087 0.000 1.008 356 N HN 0.072 nan 8.380 nan 0.000 0.424 357 V N 1.487 121.406 119.914 0.010 0.000 2.307 357 V HA -0.154 3.969 4.120 0.006 0.000 0.245 357 V C 2.233 178.333 176.094 0.010 0.000 1.045 357 V CA 1.157 63.466 62.300 0.016 0.000 1.024 357 V CB -0.359 31.482 31.823 0.030 0.000 0.651 357 V HN 0.201 nan 8.190 nan 0.000 0.449 358 I N -0.045 120.522 120.570 -0.005 0.000 2.226 358 I HA -0.254 3.920 4.170 0.006 0.000 0.245 358 I C 2.580 178.706 176.117 0.015 0.000 1.100 358 I CA 1.968 63.268 61.300 0.001 0.000 1.374 358 I CB -0.340 37.646 38.000 -0.025 0.000 1.057 358 I HN 0.397 nan 8.210 nan 0.000 0.413 359 E N 1.292 121.470 120.200 -0.036 0.000 2.072 359 E HA -0.225 4.129 4.350 0.006 0.000 0.191 359 E C 2.296 178.925 176.600 0.048 0.000 0.985 359 E CA 1.192 57.579 56.400 -0.022 0.000 0.801 359 E CB -0.032 29.602 29.700 -0.109 0.000 0.750 359 E HN 0.465 nan 8.360 nan 0.000 0.452 360 A N 0.608 123.441 122.820 0.022 0.000 1.908 360 A HA -0.155 4.169 4.320 0.006 0.000 0.218 360 A C 2.389 179.989 177.584 0.026 0.000 1.181 360 A CA 1.585 53.635 52.037 0.022 0.000 0.627 360 A CB -0.713 18.293 19.000 0.011 0.000 0.818 360 A HN 0.230 nan 8.150 nan 0.000 0.445 361 V N -1.519 118.414 119.914 0.032 0.000 2.295 361 V HA -0.297 3.827 4.120 0.006 0.000 0.246 361 V C 2.343 178.451 176.094 0.023 0.000 1.049 361 V CA 2.142 64.454 62.300 0.019 0.000 1.024 361 V CB -1.152 30.685 31.823 0.023 0.000 0.648 361 V HN 0.693 nan 8.190 nan 0.000 0.447 362 Y N 1.926 122.197 120.300 -0.049 0.000 2.128 362 Y HA -0.264 4.289 4.550 0.006 0.000 0.284 362 Y C 2.556 178.419 175.900 -0.061 0.000 1.154 362 Y CA 2.158 60.228 58.100 -0.051 0.000 1.149 362 Y CB -0.338 38.094 38.460 -0.047 0.000 0.976 362 Y HN 0.281 nan 8.280 nan 0.000 0.505 363 N N 0.258 119.037 118.700 0.130 0.000 2.166 363 N HA -0.151 4.592 4.740 0.006 0.000 0.186 363 N C 1.860 177.313 175.510 -0.095 0.000 1.019 363 N CA 1.478 54.546 53.050 0.030 0.000 0.856 363 N CB -0.374 38.141 38.487 0.047 0.000 0.993 363 N HN 0.424 nan 8.380 nan 0.000 0.426 364 R N 0.220 120.669 120.500 -0.086 0.000 2.096 364 R HA 0.036 4.380 4.340 0.006 0.000 0.235 364 R C 1.920 178.121 176.300 -0.164 0.000 1.127 364 R CA 0.793 56.828 56.100 -0.109 0.000 0.968 364 R CB -0.196 30.061 30.300 -0.072 0.000 0.861 364 R HN 0.244 nan 8.270 nan 0.000 0.440 365 L N -0.601 120.499 121.223 -0.204 0.000 2.307 365 L HA 0.030 4.374 4.340 0.006 0.000 0.211 365 L C 0.712 177.393 176.870 -0.316 0.000 1.099 365 L CA 0.473 55.169 54.840 -0.240 0.000 0.816 365 L CB 0.081 41.996 42.059 -0.239 0.000 0.952 365 L HN 0.065 nan 8.230 nan 0.000 0.455 366 N N -0.364 118.091 118.700 -0.409 0.000 2.703 366 N HA 0.155 4.899 4.740 0.006 0.000 0.283 366 N C -1.921 173.405 175.510 -0.307 0.000 1.851 366 N CA -1.337 51.477 53.050 -0.392 0.000 0.826 366 N CB 0.674 38.818 38.487 -0.570 0.000 1.239 366 N HN -0.132 nan 8.380 nan 0.000 0.495 367 P HA -0.020 nan 4.420 nan 0.000 0.234 367 P C -0.388 176.723 177.300 -0.315 0.000 1.167 367 P CA 0.812 63.665 63.100 -0.412 0.000 0.763 367 P CB 0.085 31.448 31.700 -0.562 0.000 0.835 368 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 368 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 368 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 368 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 368 Y HN 0.000 nan 8.280 nan 0.000 0.758