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 3fxj_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAFLDKPKME KHNAQGQGNG LRYGLSSMQG WRVEMEDAHT AVIGLPSGLE DATA SEQUENCE SWSFFAVYDG HAGSQVAKYC CEHLLDHITN NQDFKGSAGA PSVENVKNGI DATA SEQUENCE RTGFLEIDEH MRVMSEKKHG ADRSGSTAVG VLISPQHTYF INCGDSRGLL DATA SEQUENCE CRNRKVHFFT QDHKPSNPLE KERIQNAGGS VMIQRVNGSL AVSRALGDFD DATA SEQUENCE YKCVHGKGPT EQLVSPEPEV HDIERSEEDD QFIILACDGI WDVMGNEELC DATA SEQUENCE DFVRSRLEVT DDLEKVCNEV VDTCLYKGSR DNMSVILICF PNAPKVSPEA DATA SEQUENCE VKKEAELDKY LECRVEEIIK XXXXGVPDLV HVMRTLASEN IPSLPPGGEL DATA SEQUENCE ASKRNVIEAV YNRLNPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.833 174.900 -0.111 0.000 0.946 2 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 3 A N 1.585 124.298 122.820 -0.179 0.000 2.594 3 A HA 0.915 5.239 4.320 0.006 0.000 0.295 3 A C -1.745 175.692 177.584 -0.245 0.000 1.071 3 A CA -0.762 51.194 52.037 -0.135 0.000 0.685 3 A CB 1.382 20.375 19.000 -0.013 0.000 1.285 3 A HN 0.732 nan 8.150 nan 0.000 0.405 4 F N 0.484 120.484 119.950 0.084 0.000 2.523 4 F HA 0.660 5.190 4.527 0.006 0.000 0.329 4 F C 0.288 176.189 175.800 0.168 0.000 1.061 4 F CA -0.856 57.231 58.000 0.144 0.000 0.967 4 F CB 1.193 40.277 39.000 0.141 0.000 1.218 4 F HN 0.359 nan 8.300 nan 0.000 0.480 5 L N 1.361 122.852 121.223 0.446 0.000 2.476 5 L HA 0.117 4.460 4.340 0.006 0.000 0.255 5 L C 1.219 178.309 176.870 0.368 0.000 1.218 5 L CA 0.342 55.363 54.840 0.301 0.000 0.819 5 L CB 0.210 42.382 42.059 0.189 0.000 1.119 5 L HN 0.542 nan 8.230 nan 0.000 0.485 6 D N 0.127 120.669 120.400 0.237 0.000 2.144 6 D HA -0.034 4.609 4.640 0.006 0.000 0.200 6 D C 0.079 176.539 176.300 0.266 0.000 0.978 6 D CA 1.499 55.643 54.000 0.241 0.000 0.833 6 D CB 0.238 41.120 40.800 0.137 0.000 0.961 6 D HN 0.369 nan 8.370 nan 0.000 0.470 7 K N -0.088 120.336 120.400 0.041 0.000 2.464 7 K HA 0.366 4.690 4.320 0.006 0.000 0.253 7 K C -2.671 173.634 176.600 -0.493 0.000 0.933 7 K CA -1.797 54.321 56.287 -0.283 0.000 0.801 7 K CB 2.878 35.292 32.500 -0.145 0.000 1.271 7 K HN -0.191 nan 8.250 nan 0.000 0.430 8 P HA 0.004 nan 4.420 nan 0.000 0.268 8 P C -1.061 176.028 177.300 -0.351 0.000 1.204 8 P CA -0.098 62.520 63.100 -0.802 0.000 0.768 8 P CB 0.543 31.563 31.700 -1.133 0.000 0.842 9 K N 3.935 124.219 120.400 -0.194 0.000 2.292 9 K HA 0.150 4.474 4.320 0.006 0.000 0.290 9 K C 1.346 177.894 176.600 -0.086 0.000 1.083 9 K CA -0.143 56.087 56.287 -0.095 0.000 0.918 9 K CB 0.364 32.849 32.500 -0.024 0.000 1.089 9 K HN 0.504 nan 8.250 nan 0.000 0.473 10 M N 1.094 120.643 119.600 -0.085 0.000 2.431 10 M HA 0.145 4.628 4.480 0.006 0.000 0.237 10 M C 0.039 176.320 176.300 -0.031 0.000 1.130 10 M CA 0.431 55.688 55.300 -0.072 0.000 1.002 10 M CB -0.125 32.427 32.600 -0.080 0.000 1.524 10 M HN 0.346 nan 8.290 nan 0.000 0.482 11 E N 3.405 123.601 120.200 -0.007 0.000 2.415 11 E HA 0.065 4.419 4.350 0.006 0.000 0.260 11 E C -0.619 175.999 176.600 0.030 0.000 1.016 11 E CA 0.069 56.465 56.400 -0.006 0.000 0.924 11 E CB 0.723 30.421 29.700 -0.003 0.000 0.961 11 E HN 0.145 nan 8.360 nan 0.000 0.459 12 K N 3.396 123.783 120.400 -0.022 0.000 2.249 12 K HA 0.230 4.554 4.320 0.006 0.000 0.280 12 K C -0.773 175.795 176.600 -0.053 0.000 1.033 12 K CA -0.404 55.892 56.287 0.015 0.000 0.946 12 K CB 0.662 33.154 32.500 -0.013 0.000 1.005 12 K HN 0.452 nan 8.250 nan 0.000 0.469 13 H N 0.968 120.053 119.070 0.025 0.000 2.504 13 H HA 0.365 4.924 4.556 0.006 0.000 0.322 13 H C -0.053 175.296 175.328 0.036 0.000 1.055 13 H CA -0.369 55.708 56.048 0.047 0.000 1.231 13 H CB 0.855 30.669 29.762 0.087 0.000 1.417 13 H HN 0.408 nan 8.280 nan 0.000 0.472 14 N N 1.194 119.952 118.700 0.097 0.000 2.457 14 N HA 0.803 5.547 4.740 0.006 0.000 0.290 14 N C -0.896 174.655 175.510 0.069 0.000 1.232 14 N CA -0.762 52.317 53.050 0.048 0.000 0.852 14 N CB 2.624 41.111 38.487 0.001 0.000 1.313 14 N HN 0.616 nan 8.380 nan 0.000 0.522 15 A N 0.083 122.933 122.820 0.050 0.000 2.612 15 A HA 0.584 4.908 4.320 0.006 0.000 0.293 15 A C -1.573 176.000 177.584 -0.019 0.000 1.075 15 A CA -0.628 51.456 52.037 0.079 0.000 0.680 15 A CB 1.923 21.047 19.000 0.207 0.000 1.279 15 A HN 0.693 nan 8.150 nan 0.000 0.411 16 Q N 0.066 119.767 119.800 -0.166 0.000 2.565 16 Q HA 0.805 5.149 4.340 0.006 0.000 0.294 16 Q C -0.312 175.229 176.000 -0.766 0.000 1.005 16 Q CA -0.672 54.773 55.803 -0.596 0.000 0.771 16 Q CB 1.911 30.439 28.738 -0.350 0.000 1.486 16 Q HN 2.078 nan 8.270 nan 0.000 0.422 17 G N -0.076 108.075 108.800 -1.080 0.000 2.441 17 G HA2 0.454 4.418 3.960 0.006 0.000 0.294 17 G HA3 0.454 4.418 3.960 0.006 0.000 0.294 17 G C -2.141 172.634 174.900 -0.209 0.000 1.393 17 G CA -0.486 44.350 45.100 -0.440 0.000 0.796 17 G HN 0.515 nan 8.290 nan 0.000 0.494 18 Q N -0.810 119.009 119.800 0.032 0.000 2.403 18 Q HA 0.559 4.903 4.340 0.006 0.000 0.267 18 Q C -0.900 175.161 176.000 0.101 0.000 0.991 18 Q CA -0.259 55.580 55.803 0.059 0.000 0.906 18 Q CB 2.250 30.987 28.738 -0.001 0.000 1.422 18 Q HN 2.036 nan 8.270 nan 0.000 0.400 19 G N 2.207 111.074 108.800 0.113 0.000 2.386 19 G HA2 0.191 4.154 3.960 0.006 0.000 0.302 19 G HA3 0.191 4.154 3.960 0.006 0.000 0.302 19 G C -0.862 174.106 174.900 0.112 0.000 1.629 19 G CA -0.486 44.677 45.100 0.106 0.000 0.917 19 G HN 0.641 nan 8.290 nan 0.000 0.676 20 N N -0.770 117.986 118.700 0.092 0.000 2.754 20 N HA -0.157 4.586 4.740 0.006 0.000 0.248 20 N C 1.558 177.121 175.510 0.088 0.000 1.093 20 N CA 2.662 55.764 53.050 0.088 0.000 0.699 20 N CB -1.121 37.426 38.487 0.101 0.000 1.016 20 N HN 2.541 nan 8.380 nan 0.000 0.552 21 G N -1.238 107.608 108.800 0.078 0.000 2.168 21 G HA2 -0.319 3.644 3.960 0.006 0.000 0.257 21 G HA3 -0.319 3.644 3.960 0.006 0.000 0.257 21 G C 0.042 174.990 174.900 0.079 0.000 0.997 21 G CA 0.844 45.991 45.100 0.078 0.000 0.708 21 G HN 0.478 nan 8.290 nan 0.000 0.520 22 L N -0.889 120.376 121.223 0.070 0.000 2.334 22 L HA 0.792 5.136 4.340 0.006 0.000 0.272 22 L C 0.730 177.623 176.870 0.040 0.000 1.020 22 L CA -1.161 53.694 54.840 0.026 0.000 0.812 22 L CB 1.596 43.687 42.059 0.052 0.000 1.264 22 L HN 0.105 nan 8.230 nan 0.000 0.439 23 R N 1.430 121.923 120.500 -0.012 0.000 2.686 23 R HA 0.592 4.935 4.340 0.006 0.000 0.286 23 R C -1.671 174.621 176.300 -0.013 0.000 0.969 23 R CA -0.856 55.233 56.100 -0.018 0.000 0.898 23 R CB 2.328 32.596 30.300 -0.052 0.000 1.183 23 R HN 0.547 nan 8.270 nan 0.000 0.456 24 Y N -1.560 118.689 120.300 -0.085 0.000 2.553 24 Y HA 0.843 5.396 4.550 0.005 0.000 0.347 24 Y C -0.780 175.068 175.900 -0.087 0.000 1.019 24 Y CA -1.156 56.857 58.100 -0.145 0.000 1.032 24 Y CB 2.055 40.406 38.460 -0.181 0.000 1.284 24 Y HN 0.701 nan 8.280 nan 0.000 0.466 25 G N 2.246 111.054 108.800 0.012 0.000 2.619 25 G HA2 0.697 4.661 3.960 0.006 0.000 0.296 25 G HA3 0.697 4.661 3.960 0.006 0.000 0.296 25 G C -2.173 172.761 174.900 0.057 0.000 1.334 25 G CA -1.010 44.071 45.100 -0.032 0.000 0.934 25 G HN 1.181 nan 8.290 nan 0.000 0.476 26 L N -1.347 119.889 121.223 0.023 0.000 2.465 26 L HA 0.963 5.306 4.340 0.006 0.000 0.257 26 L C -0.514 176.322 176.870 -0.057 0.000 0.988 26 L CA -1.076 53.741 54.840 -0.038 0.000 0.827 26 L CB 1.981 43.977 42.059 -0.105 0.000 1.397 26 L HN 0.593 nan 8.230 nan 0.000 0.410 27 S N 0.350 116.011 115.700 -0.066 0.000 2.548 27 S HA 0.886 5.360 4.470 0.006 0.000 0.276 27 S C -1.082 173.514 174.600 -0.007 0.000 1.129 27 S CA 0.135 58.320 58.200 -0.026 0.000 0.931 27 S CB 1.324 64.508 63.200 -0.027 0.000 1.068 27 S HN 1.399 nan 8.310 nan 0.000 0.480 28 S N 4.524 120.259 115.700 0.059 0.000 2.536 28 S HA 0.837 5.310 4.470 0.006 0.000 0.287 28 S C -0.767 173.896 174.600 0.104 0.000 1.101 28 S CA -0.744 57.508 58.200 0.087 0.000 0.950 28 S CB 1.632 64.921 63.200 0.149 0.000 1.056 28 S HN 0.825 nan 8.310 nan 0.000 0.481 29 M N 2.622 122.261 119.600 0.065 0.000 2.371 29 M HA 0.334 4.818 4.480 0.006 0.000 0.287 29 M C 0.441 176.766 176.300 0.042 0.000 1.149 29 M CA -0.504 54.831 55.300 0.057 0.000 0.929 29 M CB 2.240 34.845 32.600 0.007 0.000 1.683 29 M HN 1.016 nan 8.290 nan 0.000 0.470 30 Q N 2.980 122.806 119.800 0.043 0.000 2.079 30 Q HA 0.167 4.510 4.340 0.006 0.000 0.200 30 Q C 0.843 176.873 176.000 0.049 0.000 0.974 30 Q CA 1.998 57.826 55.803 0.041 0.000 0.840 30 Q CB 0.076 28.837 28.738 0.039 0.000 0.898 30 Q HN 1.064 nan 8.270 nan 0.000 0.430 31 G N -0.604 108.197 108.800 0.001 0.000 2.562 31 G HA2 -0.348 3.616 3.960 0.006 0.000 0.250 31 G HA3 -0.348 3.616 3.960 0.006 0.000 0.250 31 G C -0.085 174.818 174.900 0.006 0.000 1.269 31 G CA 0.106 45.192 45.100 -0.023 0.000 0.919 31 G HN 0.547 nan 8.290 nan 0.000 0.574 32 W N 1.530 122.893 121.300 0.105 0.000 2.525 32 W HA 0.167 4.830 4.660 0.006 0.000 0.259 32 W C 1.969 178.674 176.519 0.310 0.000 1.253 32 W CA 0.730 58.181 57.345 0.177 0.000 1.262 32 W CB 0.047 29.579 29.460 0.119 0.000 1.122 32 W HN 0.240 nan 8.180 nan 0.000 0.607 33 R N 0.565 121.320 120.500 0.426 0.000 2.539 33 R HA 0.052 4.396 4.340 0.006 0.000 0.275 33 R C 1.060 177.451 176.300 0.151 0.000 1.077 33 R CA -0.134 56.115 56.100 0.250 0.000 1.097 33 R CB 0.648 31.037 30.300 0.148 0.000 1.018 33 R HN -0.046 nan 8.270 nan 0.000 0.483 34 V N 1.448 121.416 119.914 0.089 0.000 2.626 34 V HA -0.154 3.970 4.120 0.006 0.000 0.252 34 V C 0.723 176.843 176.094 0.043 0.000 1.067 34 V CA 1.807 64.145 62.300 0.063 0.000 1.081 34 V CB -0.257 31.585 31.823 0.031 0.000 0.686 34 V HN 0.553 nan 8.190 nan 0.000 0.468 35 E N -0.925 119.296 120.200 0.035 0.000 2.299 35 E HA 0.487 4.840 4.350 0.006 0.000 0.265 35 E C -0.798 175.821 176.600 0.032 0.000 0.911 35 E CA -0.965 55.451 56.400 0.027 0.000 0.789 35 E CB 1.839 31.549 29.700 0.017 0.000 1.246 35 E HN 0.068 nan 8.360 nan 0.000 0.427 36 M N 1.785 121.396 119.600 0.018 0.000 2.061 36 M HA 0.203 4.687 4.480 0.006 0.000 0.346 36 M C -0.253 176.053 176.300 0.009 0.000 1.112 36 M CA 0.344 55.651 55.300 0.013 0.000 1.021 36 M CB 0.375 32.965 32.600 -0.017 0.000 1.530 36 M HN 0.392 nan 8.290 nan 0.000 0.437 37 E N 1.625 121.841 120.200 0.027 0.000 2.603 37 E HA 0.160 4.514 4.350 0.006 0.000 0.211 37 E C -0.795 175.830 176.600 0.043 0.000 0.995 37 E CA -0.190 56.225 56.400 0.025 0.000 0.990 37 E CB 0.562 30.279 29.700 0.029 0.000 1.036 37 E HN 0.634 nan 8.360 nan 0.000 0.475 38 D N 1.277 121.711 120.400 0.056 0.000 2.255 38 D HA 0.454 5.098 4.640 0.006 0.000 0.249 38 D C -0.423 175.926 176.300 0.081 0.000 1.078 38 D CA 0.053 54.109 54.000 0.094 0.000 0.896 38 D CB 1.503 42.368 40.800 0.109 0.000 1.194 38 D HN 0.130 nan 8.370 nan 0.000 0.429 39 A N 2.075 124.978 122.820 0.139 0.000 2.527 39 A HA 0.775 5.099 4.320 0.006 0.000 0.293 39 A C -1.118 176.633 177.584 0.278 0.000 1.117 39 A CA -0.748 51.337 52.037 0.080 0.000 0.723 39 A CB 1.659 20.668 19.000 0.016 0.000 1.313 39 A HN 0.775 nan 8.150 nan 0.000 0.411 40 H N -1.152 118.092 119.070 0.290 0.000 3.008 40 H HA 0.776 5.336 4.556 0.006 0.000 0.354 40 H C -1.586 173.903 175.328 0.268 0.000 1.252 40 H CA -0.656 55.546 56.048 0.257 0.000 1.117 40 H CB 1.392 31.218 29.762 0.107 0.000 1.857 40 H HN 0.488 nan 8.280 nan 0.000 0.547 41 T N 0.883 115.660 114.554 0.371 0.000 2.876 41 T HA 0.708 5.061 4.350 0.006 0.000 0.289 41 T C -0.698 174.045 174.700 0.073 0.000 1.014 41 T CA -0.506 61.741 62.100 0.245 0.000 0.986 41 T CB 1.502 70.567 68.868 0.328 0.000 1.021 41 T HN 0.827 nan 8.240 nan 0.000 0.458 42 A N 1.992 124.803 122.820 -0.015 0.000 2.497 42 A HA 0.713 5.036 4.320 0.006 0.000 0.280 42 A C -1.191 176.165 177.584 -0.379 0.000 1.065 42 A CA -0.699 51.141 52.037 -0.329 0.000 0.781 42 A CB 1.218 20.047 19.000 -0.285 0.000 1.289 42 A HN 0.861 nan 8.150 nan 0.000 0.415 43 V N 4.775 124.329 119.914 -0.599 0.000 2.567 43 V HA 0.598 4.721 4.120 0.006 0.000 0.298 43 V C -1.351 174.532 176.094 -0.353 0.000 1.047 43 V CA -0.513 61.607 62.300 -0.300 0.000 0.880 43 V CB 1.276 33.031 31.823 -0.113 0.000 1.009 43 V HN 0.733 nan 8.190 nan 0.000 0.429 44 I N 6.869 127.364 120.570 -0.125 0.000 2.315 44 I HA 0.737 4.911 4.170 0.006 0.000 0.291 44 I C 0.756 176.905 176.117 0.052 0.000 1.006 44 I CA 0.246 61.550 61.300 0.006 0.000 1.265 44 I CB 1.372 39.466 38.000 0.157 0.000 1.387 44 I HN 1.055 nan 8.210 nan 0.000 0.475 45 G N 6.751 115.601 108.800 0.083 0.000 3.436 45 G HA2 -0.117 3.846 3.960 0.006 0.000 0.685 45 G HA3 -0.117 3.846 3.960 0.006 0.000 0.685 45 G C -1.070 173.872 174.900 0.070 0.000 1.039 45 G CA -0.964 44.196 45.100 0.099 0.000 0.879 45 G HN 0.491 nan 8.290 nan 0.000 0.478 46 L N 4.427 125.707 121.223 0.095 0.000 2.334 46 L HA 0.602 4.945 4.340 0.006 0.000 0.273 46 L C -1.369 175.495 176.870 -0.011 0.000 1.013 46 L CA -2.380 52.473 54.840 0.021 0.000 0.816 46 L CB 1.885 43.943 42.059 -0.000 0.000 1.278 46 L HN 0.351 nan 8.230 nan 0.000 0.431 47 P HA -0.032 nan 4.420 nan 0.000 0.272 47 P C 0.045 177.300 177.300 -0.074 0.000 1.243 47 P CA -0.014 63.051 63.100 -0.058 0.000 0.803 47 P CB 0.308 31.960 31.700 -0.080 0.000 0.974 48 S N -1.399 114.265 115.700 -0.061 0.000 3.631 48 S HA -0.107 4.367 4.470 0.006 0.000 0.366 48 S C 1.056 175.620 174.600 -0.060 0.000 0.993 48 S CA 1.138 59.300 58.200 -0.063 0.000 1.167 48 S CB -2.396 60.752 63.200 -0.087 0.000 0.909 48 S HN 1.170 nan 8.310 nan 0.000 0.478 49 G N -0.450 108.333 108.800 -0.029 0.000 2.143 49 G HA2 -0.291 3.672 3.960 0.006 0.000 0.248 49 G HA3 -0.291 3.672 3.960 0.006 0.000 0.248 49 G C 0.098 174.992 174.900 -0.010 0.000 0.991 49 G CA 0.292 45.388 45.100 -0.006 0.000 0.689 49 G HN 0.841 nan 8.290 nan 0.000 0.522 50 L N 0.183 121.388 121.223 -0.030 0.000 3.094 50 L HA 0.352 4.696 4.340 0.006 0.000 0.254 50 L C 1.741 178.763 176.870 0.253 0.000 1.298 50 L CA -0.016 54.834 54.840 0.017 0.000 1.050 50 L CB 0.438 42.310 42.059 -0.312 0.000 1.420 50 L HN 0.328 nan 8.230 nan 0.000 0.548 51 E N 1.298 121.623 120.200 0.208 0.000 2.118 51 E HA -0.234 4.120 4.350 0.006 0.000 0.195 51 E C 1.867 178.606 176.600 0.232 0.000 0.992 51 E CA 1.806 58.313 56.400 0.178 0.000 0.804 51 E CB 0.317 30.093 29.700 0.127 0.000 0.741 51 E HN 0.588 nan 8.360 nan 0.000 0.458 52 S N -0.979 114.912 115.700 0.318 0.000 2.593 52 S HA 0.011 4.484 4.470 0.006 0.000 0.217 52 S C 0.557 175.287 174.600 0.217 0.000 0.966 52 S CA -0.547 57.789 58.200 0.225 0.000 0.914 52 S CB -0.168 63.123 63.200 0.152 0.000 0.776 52 S HN 0.219 nan 8.310 nan 0.000 0.523 53 W N 1.870 123.232 121.300 0.104 0.000 2.303 53 W HA 0.581 5.244 4.660 0.004 0.000 0.334 53 W C -0.204 176.371 176.519 0.093 0.000 1.197 53 W CA -0.626 56.795 57.345 0.127 0.000 1.262 53 W CB 1.699 31.238 29.460 0.132 0.000 1.153 53 W HN 0.157 nan 8.180 nan 0.000 0.596 54 S N 1.479 117.361 115.700 0.302 0.000 2.599 54 S HA 0.660 5.134 4.470 0.006 0.000 0.287 54 S C -1.656 173.034 174.600 0.150 0.000 1.105 54 S CA -0.584 57.690 58.200 0.123 0.000 0.899 54 S CB 2.531 65.797 63.200 0.110 0.000 1.100 54 S HN 0.287 nan 8.310 nan 0.000 0.482 55 F N 1.817 121.526 119.950 -0.401 0.000 2.574 55 F HA 0.759 5.290 4.527 0.006 0.000 0.313 55 F C -2.293 173.084 175.800 -0.705 0.000 1.130 55 F CA -1.049 56.774 58.000 -0.295 0.000 0.936 55 F CB 0.893 39.814 39.000 -0.131 0.000 1.219 55 F HN 0.536 nan 8.300 nan 0.000 0.445 56 F N 3.858 123.345 119.950 -0.772 0.000 2.588 56 F HA 0.906 5.437 4.527 0.006 0.000 0.310 56 F C -0.347 174.917 175.800 -0.894 0.000 1.082 56 F CA -0.904 56.675 58.000 -0.703 0.000 0.929 56 F CB 2.121 40.871 39.000 -0.416 0.000 1.254 56 F HN 0.701 nan 8.300 nan 0.000 0.455 57 A N 0.988 123.556 122.820 -0.421 0.000 2.577 57 A HA 0.740 5.064 4.320 0.006 0.000 0.297 57 A C -2.135 175.205 177.584 -0.405 0.000 1.060 57 A CA -0.717 51.042 52.037 -0.463 0.000 0.697 57 A CB 1.227 19.851 19.000 -0.626 0.000 1.281 57 A HN 0.530 nan 8.150 nan 0.000 0.402 58 V N 1.866 121.560 119.914 -0.367 0.000 2.483 58 V HA 0.566 4.689 4.120 0.006 0.000 0.295 58 V C -1.318 174.550 176.094 -0.378 0.000 1.035 58 V CA -0.324 61.843 62.300 -0.221 0.000 0.896 58 V CB 1.243 33.068 31.823 0.003 0.000 0.986 58 V HN 0.731 nan 8.190 nan 0.000 0.447 59 Y N 1.876 122.253 120.300 0.128 0.000 2.331 59 Y HA 0.495 5.048 4.550 0.006 0.000 0.334 59 Y C -0.097 175.855 175.900 0.087 0.000 0.960 59 Y CA -1.100 57.060 58.100 0.101 0.000 1.130 59 Y CB 1.463 39.957 38.460 0.058 0.000 1.164 59 Y HN 0.568 nan 8.280 nan 0.000 0.458 60 D N 2.872 123.402 120.400 0.218 0.000 2.454 60 D HA 0.299 4.942 4.640 0.006 0.000 0.225 60 D C 0.215 176.585 176.300 0.118 0.000 1.081 60 D CA -0.212 53.888 54.000 0.166 0.000 0.864 60 D CB 0.789 41.694 40.800 0.175 0.000 1.040 60 D HN 0.773 nan 8.370 nan 0.000 0.517 61 G N 2.436 111.273 108.800 0.061 0.000 2.467 61 G HA2 0.456 4.419 3.960 0.006 0.000 0.257 61 G HA3 0.456 4.419 3.960 0.006 0.000 0.257 61 G C -0.533 174.361 174.900 -0.010 0.000 1.227 61 G CA -0.397 44.669 45.100 -0.057 0.000 0.835 61 G HN 0.711 nan 8.290 nan 0.000 0.556 62 H N -1.285 117.800 119.070 0.024 0.000 2.637 62 H HA 0.629 5.189 4.556 0.006 0.000 0.363 62 H C 0.319 175.650 175.328 0.005 0.000 1.131 62 H CA -0.681 55.374 56.048 0.012 0.000 1.183 62 H CB 1.638 31.402 29.762 0.003 0.000 1.637 62 H HN 1.241 nan 8.280 nan 0.000 0.531 63 A N 1.257 124.156 122.820 0.132 0.000 2.739 63 A HA 0.231 4.554 4.320 0.006 0.000 0.296 63 A C 1.080 178.686 177.584 0.035 0.000 1.488 63 A CA 1.287 53.371 52.037 0.080 0.000 0.746 63 A CB -2.197 16.869 19.000 0.109 0.000 1.047 63 A HN 2.451 nan 8.150 nan 0.000 0.477 64 G N -2.501 106.311 108.800 0.021 0.000 2.525 64 G HA2 0.378 4.342 3.960 0.006 0.000 0.685 64 G HA3 0.378 4.342 3.960 0.006 0.000 0.685 64 G C 0.494 175.384 174.900 -0.016 0.000 1.290 64 G CA 0.476 45.578 45.100 0.003 0.000 0.915 64 G HN 2.013 nan 8.290 nan 0.000 0.548 65 S N -1.447 114.243 115.700 -0.016 0.000 2.578 65 S HA 0.168 4.642 4.470 0.006 0.000 0.228 65 S C 1.673 176.258 174.600 -0.026 0.000 1.022 65 S CA 0.991 59.178 58.200 -0.022 0.000 0.967 65 S CB 0.629 63.821 63.200 -0.014 0.000 0.914 65 S HN 0.684 nan 8.310 nan 0.000 0.515 66 Q N 1.911 121.700 119.800 -0.019 0.000 2.096 66 Q HA -0.090 4.253 4.340 0.006 0.000 0.208 66 Q C 2.091 178.091 176.000 -0.000 0.000 0.993 66 Q CA 2.293 58.092 55.803 -0.007 0.000 0.862 66 Q CB -0.787 27.945 28.738 -0.010 0.000 0.915 66 Q HN 0.488 nan 8.270 nan 0.000 0.416 67 V N 0.283 120.175 119.914 -0.036 0.000 2.307 67 V HA -0.263 3.861 4.120 0.006 0.000 0.245 67 V C 2.108 178.171 176.094 -0.051 0.000 1.045 67 V CA 1.631 63.907 62.300 -0.040 0.000 1.024 67 V CB -1.138 30.616 31.823 -0.115 0.000 0.651 67 V HN 0.470 nan 8.190 nan 0.000 0.449 68 A N -0.042 122.731 122.820 -0.077 0.000 1.841 68 A HA -0.293 4.031 4.320 0.006 0.000 0.216 68 A C 2.276 179.738 177.584 -0.203 0.000 1.199 68 A CA 2.326 54.298 52.037 -0.108 0.000 0.621 68 A CB -0.617 18.377 19.000 -0.010 0.000 0.835 68 A HN 0.500 nan 8.150 nan 0.000 0.445 69 K N -1.976 118.361 120.400 -0.105 0.000 2.113 69 K HA -0.225 4.098 4.320 0.006 0.000 0.208 69 K C 1.967 178.511 176.600 -0.092 0.000 1.047 69 K CA 2.003 58.230 56.287 -0.101 0.000 0.928 69 K CB -0.391 32.086 32.500 -0.038 0.000 0.716 69 K HN 0.626 nan 8.250 nan 0.000 0.446 70 Y N 0.781 121.003 120.300 -0.130 0.000 2.163 70 Y HA -0.281 4.273 4.550 0.006 0.000 0.288 70 Y C 2.285 178.113 175.900 -0.121 0.000 1.136 70 Y CA 1.134 59.202 58.100 -0.054 0.000 1.147 70 Y CB -0.431 38.006 38.460 -0.038 0.000 0.987 70 Y HN 0.073 nan 8.280 nan 0.000 0.509 71 C N -0.182 118.951 119.300 -0.280 0.000 2.413 71 C HA -0.247 4.216 4.460 0.006 0.000 0.276 71 C C 3.215 177.761 174.990 -0.740 0.000 1.248 71 C CA 1.184 59.891 59.018 -0.519 0.000 1.742 71 C CB -1.919 25.457 27.740 -0.606 0.000 2.017 71 C HN 0.879 nan 8.230 nan 0.000 0.481 72 C N 0.907 119.672 119.300 -0.892 0.000 2.419 72 C HA -0.079 4.384 4.460 0.006 0.000 0.283 72 C C 2.263 177.071 174.990 -0.302 0.000 1.373 72 C CA 1.288 59.958 59.018 -0.580 0.000 1.781 72 C CB -1.391 26.141 27.740 -0.346 0.000 1.886 72 C HN 0.655 nan 8.230 nan 0.000 0.520 73 E N -1.186 118.757 120.200 -0.430 0.000 2.364 73 E HA 0.027 4.381 4.350 0.006 0.000 0.196 73 E C 1.118 177.244 176.600 -0.790 0.000 0.990 73 E CA 0.727 56.774 56.400 -0.588 0.000 0.886 73 E CB 0.067 29.338 29.700 -0.716 0.000 0.866 73 E HN 0.874 nan 8.360 nan 0.000 0.493 74 H N -1.470 117.364 119.070 -0.394 0.000 3.622 74 H HA 0.090 4.650 4.556 0.006 0.000 0.259 74 H C 1.385 176.608 175.328 -0.175 0.000 1.145 74 H CA -0.225 55.620 56.048 -0.338 0.000 1.178 74 H CB 0.704 30.091 29.762 -0.625 0.000 1.542 74 H HN -0.037 nan 8.280 nan 0.000 0.586 75 L N 0.882 122.017 121.223 -0.148 0.000 2.046 75 L HA -0.114 4.230 4.340 0.006 0.000 0.208 75 L C 1.861 178.626 176.870 -0.176 0.000 1.077 75 L CA 1.429 56.185 54.840 -0.141 0.000 0.747 75 L CB -0.522 41.472 42.059 -0.108 0.000 0.896 75 L HN 0.362 nan 8.230 nan 0.000 0.432 76 L N -0.137 120.922 121.223 -0.272 0.000 2.013 76 L HA -0.277 4.067 4.340 0.006 0.000 0.212 76 L C 2.171 178.816 176.870 -0.376 0.000 1.073 76 L CA 2.445 56.975 54.840 -0.517 0.000 0.753 76 L CB -0.663 41.085 42.059 -0.519 0.000 0.890 76 L HN 0.604 nan 8.230 nan 0.000 0.432 77 D N -3.010 117.250 120.400 -0.234 0.000 2.194 77 D HA -0.225 4.419 4.640 0.006 0.000 0.204 77 D C 1.849 177.999 176.300 -0.250 0.000 0.964 77 D CA 1.057 54.912 54.000 -0.242 0.000 0.846 77 D CB -0.374 40.312 40.800 -0.189 0.000 0.962 77 D HN 0.359 nan 8.370 nan 0.000 0.490 78 H N -0.134 118.826 119.070 -0.184 0.000 2.387 78 H HA 0.013 4.573 4.556 0.006 0.000 0.299 78 H C 1.932 177.158 175.328 -0.171 0.000 1.099 78 H CA 1.520 57.479 56.048 -0.148 0.000 1.315 78 H CB -0.109 29.592 29.762 -0.102 0.000 1.380 78 H HN 0.182 nan 8.280 nan 0.000 0.513 79 I N -0.408 120.084 120.570 -0.131 0.000 2.163 79 I HA -0.234 3.939 4.170 0.006 0.000 0.240 79 I C 2.551 178.372 176.117 -0.494 0.000 1.081 79 I CA 1.744 62.913 61.300 -0.218 0.000 1.353 79 I CB -0.267 37.585 38.000 -0.248 0.000 1.054 79 I HN 0.426 nan 8.210 nan 0.000 0.407 80 T N -2.083 112.044 114.554 -0.712 0.000 3.043 80 T HA 0.037 4.391 4.350 0.006 0.000 0.263 80 T C 1.017 175.431 174.700 -0.477 0.000 1.094 80 T CA 0.496 61.953 62.100 -1.072 0.000 1.127 80 T CB -0.243 68.054 68.868 -0.953 0.000 0.905 80 T HN 0.094 nan 8.240 nan 0.000 0.490 81 N N 3.360 121.874 118.700 -0.310 0.000 2.920 81 N HA 0.270 5.014 4.740 0.006 0.000 0.310 81 N C -0.860 174.571 175.510 -0.133 0.000 1.384 81 N CA -0.326 52.609 53.050 -0.192 0.000 1.083 81 N CB 0.076 38.437 38.487 -0.211 0.000 1.389 81 N HN 0.827 nan 8.380 nan 0.000 0.521 82 N N -1.837 116.824 118.700 -0.065 0.000 2.321 82 N HA 0.121 4.864 4.740 0.006 0.000 0.290 82 N C 0.933 176.460 175.510 0.028 0.000 1.212 82 N CA -0.821 52.219 53.050 -0.018 0.000 0.767 82 N CB 1.132 39.623 38.487 0.007 0.000 1.494 82 N HN -0.012 nan 8.380 nan 0.000 0.479 83 Q N -0.107 119.701 119.800 0.013 0.000 2.124 83 Q HA -0.193 4.151 4.340 0.006 0.000 0.202 83 Q C 0.026 176.040 176.000 0.024 0.000 0.977 83 Q CA 1.432 57.243 55.803 0.012 0.000 0.850 83 Q CB -0.320 28.417 28.738 -0.001 0.000 0.901 83 Q HN 0.637 nan 8.270 nan 0.000 0.429 84 D N 0.409 120.832 120.400 0.037 0.000 2.123 84 D HA -0.150 4.493 4.640 0.006 0.000 0.196 84 D C 1.631 177.950 176.300 0.033 0.000 0.992 84 D CA 1.058 55.077 54.000 0.031 0.000 0.833 84 D CB -0.251 40.575 40.800 0.043 0.000 0.954 84 D HN 0.273 nan 8.370 nan 0.000 0.455 85 F N 1.434 121.342 119.950 -0.069 0.000 2.186 85 F HA -0.100 4.430 4.527 0.005 0.000 0.299 85 F C 1.606 177.343 175.800 -0.105 0.000 1.090 85 F CA 1.155 59.096 58.000 -0.098 0.000 1.307 85 F CB 0.245 39.173 39.000 -0.120 0.000 1.019 85 F HN -0.214 nan 8.300 nan 0.000 0.489 86 K N -0.278 120.152 120.400 0.050 0.000 2.493 86 K HA 0.218 4.542 4.320 0.006 0.000 0.207 86 K C 1.801 178.369 176.600 -0.053 0.000 1.033 86 K CA 0.282 56.556 56.287 -0.022 0.000 1.161 86 K CB -0.028 32.489 32.500 0.029 0.000 0.873 86 K HN 0.289 nan 8.250 nan 0.000 0.491 87 G N 1.841 110.601 108.800 -0.067 0.000 2.679 87 G HA2 -0.326 3.638 3.960 0.006 0.000 0.217 87 G HA3 -0.326 3.638 3.960 0.006 0.000 0.217 87 G C 0.831 175.699 174.900 -0.052 0.000 1.267 87 G CA 1.045 46.114 45.100 -0.052 0.000 0.799 87 G HN 0.466 nan 8.290 nan 0.000 0.606 88 S N 0.196 115.856 115.700 -0.067 0.000 2.598 88 S HA 0.469 4.943 4.470 0.006 0.000 0.256 88 S C 1.506 176.078 174.600 -0.047 0.000 1.350 88 S CA 0.433 58.601 58.200 -0.053 0.000 0.984 88 S CB 1.278 64.444 63.200 -0.058 0.000 0.930 88 S HN 0.914 nan 8.310 nan 0.000 0.577 89 A N 1.136 123.936 122.820 -0.033 0.000 1.887 89 A HA 0.442 4.765 4.320 0.006 0.000 0.212 89 A C 1.505 179.074 177.584 -0.025 0.000 1.198 89 A CA 0.778 52.799 52.037 -0.026 0.000 0.628 89 A CB -1.438 17.552 19.000 -0.016 0.000 0.847 89 A HN 1.068 nan 8.150 nan 0.000 0.449 90 G N -0.948 107.840 108.800 -0.020 0.000 2.485 90 G HA2 0.460 4.423 3.960 0.006 0.000 0.260 90 G HA3 0.460 4.423 3.960 0.006 0.000 0.260 90 G C 0.516 175.403 174.900 -0.022 0.000 1.459 90 G CA 0.006 45.101 45.100 -0.009 0.000 1.060 90 G HN 0.914 nan 8.290 nan 0.000 0.546 91 A N 0.663 123.488 122.820 0.007 0.000 2.561 91 A HA 0.431 4.754 4.320 0.006 0.000 0.234 91 A C -1.485 176.071 177.584 -0.047 0.000 1.055 91 A CA -0.425 51.618 52.037 0.011 0.000 0.756 91 A CB -0.503 18.574 19.000 0.128 0.000 0.986 91 A HN 0.500 nan 8.150 nan 0.000 0.505 92 P HA 0.162 nan 4.420 nan 0.000 0.268 92 P C 0.148 177.348 177.300 -0.167 0.000 1.205 92 P CA 0.001 62.929 63.100 -0.286 0.000 0.771 92 P CB 0.834 32.114 31.700 -0.700 0.000 0.858 93 S N 1.048 116.647 115.700 -0.167 0.000 2.686 93 S HA 0.177 4.651 4.470 0.006 0.000 0.270 93 S C 1.459 175.977 174.600 -0.138 0.000 1.194 93 S CA -0.583 57.556 58.200 -0.102 0.000 0.990 93 S CB 0.009 63.167 63.200 -0.070 0.000 1.029 93 S HN 0.177 nan 8.310 nan 0.000 0.560 94 V N 1.194 121.061 119.914 -0.079 0.000 2.287 94 V HA -0.161 3.963 4.120 0.006 0.000 0.248 94 V C 2.654 178.699 176.094 -0.082 0.000 1.053 94 V CA 2.396 64.668 62.300 -0.046 0.000 1.027 94 V CB -1.507 30.334 31.823 0.030 0.000 0.646 94 V HN 0.837 nan 8.190 nan 0.000 0.447 95 E N 0.622 120.782 120.200 -0.066 0.000 2.072 95 E HA -0.159 4.195 4.350 0.006 0.000 0.191 95 E C 2.022 178.560 176.600 -0.104 0.000 0.985 95 E CA 1.548 57.911 56.400 -0.063 0.000 0.801 95 E CB -0.536 29.140 29.700 -0.041 0.000 0.750 95 E HN 0.730 nan 8.360 nan 0.000 0.452 96 N N -0.277 118.327 118.700 -0.161 0.000 2.069 96 N HA -0.171 4.573 4.740 0.006 0.000 0.191 96 N C 1.670 176.994 175.510 -0.309 0.000 1.031 96 N CA 1.362 54.267 53.050 -0.242 0.000 0.852 96 N CB -0.043 38.230 38.487 -0.356 0.000 1.018 96 N HN -0.053 nan 8.380 nan 0.000 0.423 97 V N 1.342 121.026 119.914 -0.385 0.000 2.244 97 V HA -0.212 3.911 4.120 0.006 0.000 0.244 97 V C 2.111 178.113 176.094 -0.152 0.000 1.042 97 V CA 1.593 63.683 62.300 -0.350 0.000 1.006 97 V CB -0.427 30.997 31.823 -0.665 0.000 0.641 97 V HN 0.252 nan 8.190 nan 0.000 0.446 98 K N 0.162 120.464 120.400 -0.164 0.000 2.074 98 K HA -0.234 4.090 4.320 0.006 0.000 0.209 98 K C 1.922 178.515 176.600 -0.011 0.000 1.048 98 K CA 2.228 58.479 56.287 -0.059 0.000 0.926 98 K CB -0.336 32.146 32.500 -0.029 0.000 0.713 98 K HN 0.582 nan 8.250 nan 0.000 0.444 99 N N -0.481 118.212 118.700 -0.012 0.000 2.171 99 N HA -0.091 4.653 4.740 0.006 0.000 0.184 99 N C 1.954 177.504 175.510 0.068 0.000 1.021 99 N CA 0.743 53.805 53.050 0.020 0.000 0.854 99 N CB -0.143 38.347 38.487 0.004 0.000 0.994 99 N HN 0.217 nan 8.380 nan 0.000 0.426 100 G N 1.365 110.229 108.800 0.107 0.000 2.469 100 G HA2 -0.245 3.719 3.960 0.006 0.000 0.220 100 G HA3 -0.245 3.719 3.960 0.006 0.000 0.220 100 G C 1.445 176.456 174.900 0.184 0.000 1.136 100 G CA 0.773 46.007 45.100 0.223 0.000 0.759 100 G HN 0.213 nan 8.290 nan 0.000 0.562 101 I N -0.398 120.278 120.570 0.178 0.000 2.286 101 I HA -0.043 4.130 4.170 0.006 0.000 0.245 101 I C 2.818 179.081 176.117 0.243 0.000 1.104 101 I CA 0.828 62.259 61.300 0.219 0.000 1.397 101 I CB -0.227 37.881 38.000 0.180 0.000 1.072 101 I HN 0.066 nan 8.210 nan 0.000 0.417 102 R N 0.507 121.081 120.500 0.124 0.000 2.080 102 R HA -0.177 4.166 4.340 0.006 0.000 0.236 102 R C 2.308 178.706 176.300 0.163 0.000 1.137 102 R CA 2.325 58.486 56.100 0.102 0.000 0.943 102 R CB -0.376 29.951 30.300 0.045 0.000 0.846 102 R HN 0.292 nan 8.270 nan 0.000 0.431 103 T N -0.653 113.980 114.554 0.133 0.000 2.746 103 T HA -0.109 4.245 4.350 0.006 0.000 0.267 103 T C 1.728 176.517 174.700 0.148 0.000 1.039 103 T CA 1.326 63.498 62.100 0.120 0.000 1.142 103 T CB -0.525 68.395 68.868 0.086 0.000 0.866 103 T HN 0.563 nan 8.240 nan 0.000 0.444 104 G N 0.256 109.157 108.800 0.169 0.000 2.422 104 G HA2 -0.117 3.847 3.960 0.006 0.000 0.218 104 G HA3 -0.117 3.847 3.960 0.006 0.000 0.218 104 G C 1.278 176.259 174.900 0.135 0.000 1.146 104 G CA 0.222 45.411 45.100 0.150 0.000 0.769 104 G HN 0.397 nan 8.290 nan 0.000 0.547 105 F N 0.969 120.960 119.950 0.068 0.000 2.075 105 F HA 0.050 4.581 4.527 0.006 0.000 0.297 105 F C 2.703 178.541 175.800 0.065 0.000 1.113 105 F CA 1.116 59.159 58.000 0.071 0.000 1.218 105 F CB -0.267 38.783 39.000 0.083 0.000 0.984 105 F HN 0.004 nan 8.300 nan 0.000 0.472 106 L N -0.780 120.596 121.223 0.254 0.000 2.093 106 L HA -0.169 4.174 4.340 0.006 0.000 0.208 106 L C 2.133 179.077 176.870 0.124 0.000 1.085 106 L CA 1.411 56.353 54.840 0.169 0.000 0.755 106 L CB -0.880 41.260 42.059 0.135 0.000 0.904 106 L HN 0.200 nan 8.230 nan 0.000 0.435 107 E N 0.435 120.703 120.200 0.114 0.000 2.107 107 E HA -0.171 4.182 4.350 0.006 0.000 0.191 107 E C 2.281 178.922 176.600 0.068 0.000 0.982 107 E CA 0.863 57.329 56.400 0.109 0.000 0.809 107 E CB 0.009 29.795 29.700 0.143 0.000 0.756 107 E HN 0.456 nan 8.360 nan 0.000 0.459 108 I N 1.239 121.752 120.570 -0.095 0.000 2.315 108 I HA -0.256 3.917 4.170 0.006 0.000 0.248 108 I C 1.974 178.091 176.117 0.001 0.000 1.117 108 I CA 1.264 62.388 61.300 -0.294 0.000 1.404 108 I CB 0.111 37.797 38.000 -0.524 0.000 1.071 108 I HN 0.011 nan 8.210 nan 0.000 0.419 109 D N 0.710 121.154 120.400 0.072 0.000 2.084 109 D HA -0.295 4.348 4.640 0.006 0.000 0.194 109 D C 2.148 178.584 176.300 0.227 0.000 0.990 109 D CA 1.631 55.756 54.000 0.209 0.000 0.826 109 D CB -0.137 40.796 40.800 0.222 0.000 0.971 109 D HN 0.414 nan 8.370 nan 0.000 0.453 110 E N -0.875 119.405 120.200 0.133 0.000 2.077 110 E HA -0.295 4.058 4.350 0.006 0.000 0.193 110 E C 1.988 178.599 176.600 0.018 0.000 0.989 110 E CA 1.084 57.513 56.400 0.049 0.000 0.800 110 E CB -0.247 29.489 29.700 0.059 0.000 0.746 110 E HN 0.395 nan 8.360 nan 0.000 0.452 111 H N 0.399 119.442 119.070 -0.045 0.000 2.387 111 H HA -0.064 4.495 4.556 0.006 0.000 0.299 111 H C 2.036 177.271 175.328 -0.156 0.000 1.099 111 H CA 2.105 58.115 56.048 -0.064 0.000 1.315 111 H CB -0.181 29.590 29.762 0.014 0.000 1.380 111 H HN 0.181 nan 8.280 nan 0.000 0.513 112 M N -0.714 118.775 119.600 -0.184 0.000 2.254 112 M HA -0.094 4.390 4.480 0.006 0.000 0.265 112 M C 2.507 178.583 176.300 -0.374 0.000 1.066 112 M CA 1.243 56.370 55.300 -0.288 0.000 1.123 112 M CB -0.064 32.536 32.600 -0.000 0.000 1.388 112 M HN 0.225 nan 8.290 nan 0.000 0.425 113 R N 0.598 120.749 120.500 -0.582 0.000 2.075 113 R HA -0.136 4.207 4.340 0.006 0.000 0.232 113 R C 2.116 178.121 176.300 -0.493 0.000 1.126 113 R CA 1.815 57.343 56.100 -0.953 0.000 0.963 113 R CB -0.295 29.431 30.300 -0.955 0.000 0.858 113 R HN 0.400 nan 8.270 nan 0.000 0.435 114 V N -1.116 118.611 119.914 -0.313 0.000 2.453 114 V HA -0.159 3.964 4.120 0.006 0.000 0.247 114 V C 2.140 178.092 176.094 -0.236 0.000 1.048 114 V CA 1.618 63.787 62.300 -0.218 0.000 1.049 114 V CB -0.438 31.320 31.823 -0.109 0.000 0.672 114 V HN 0.282 nan 8.190 nan 0.000 0.457 115 M N 0.812 120.231 119.600 -0.302 0.000 2.117 115 M HA -0.149 4.335 4.480 0.006 0.000 0.262 115 M C 2.638 178.792 176.300 -0.245 0.000 1.065 115 M CA 2.372 57.493 55.300 -0.299 0.000 1.114 115 M CB -0.504 31.836 32.600 -0.433 0.000 1.361 115 M HN 0.595 nan 8.290 nan 0.000 0.408 116 S N 0.035 115.578 115.700 -0.262 0.000 2.383 116 S HA -0.201 4.273 4.470 0.006 0.000 0.227 116 S C 1.750 176.225 174.600 -0.208 0.000 1.026 116 S CA 1.735 59.817 58.200 -0.196 0.000 0.981 116 S CB -0.182 62.917 63.200 -0.168 0.000 0.818 116 S HN 0.543 nan 8.310 nan 0.000 0.472 117 E N 0.635 120.683 120.200 -0.254 0.000 2.028 117 E HA -0.196 4.158 4.350 0.006 0.000 0.191 117 E C 2.132 178.540 176.600 -0.321 0.000 0.988 117 E CA 1.324 57.562 56.400 -0.271 0.000 0.799 117 E CB -0.299 29.259 29.700 -0.235 0.000 0.755 117 E HN 0.531 nan 8.360 nan 0.000 0.447 118 K N 0.623 120.884 120.400 -0.232 0.000 2.063 118 K HA -0.146 4.178 4.320 0.006 0.000 0.208 118 K C 1.719 178.234 176.600 -0.142 0.000 1.048 118 K CA 1.670 57.850 56.287 -0.178 0.000 0.928 118 K CB 0.091 32.520 32.500 -0.118 0.000 0.713 118 K HN -0.046 nan 8.250 nan 0.000 0.442 119 K N -0.785 119.544 120.400 -0.119 0.000 2.444 119 K HA 0.017 4.340 4.320 0.006 0.000 0.193 119 K C -0.598 176.039 176.600 0.061 0.000 1.024 119 K CA 0.320 56.594 56.287 -0.021 0.000 1.077 119 K CB 0.128 32.601 32.500 -0.044 0.000 0.833 119 K HN 0.315 nan 8.250 nan 0.000 0.517 120 H N -1.408 117.632 119.070 -0.051 0.000 2.862 120 H HA -0.146 4.413 4.556 0.006 0.000 0.290 120 H C 0.538 175.848 175.328 -0.031 0.000 1.211 120 H CA 0.319 56.345 56.048 -0.038 0.000 1.140 120 H CB -1.743 28.002 29.762 -0.029 0.000 1.341 120 H HN 0.402 nan 8.280 nan 0.000 0.392 121 G N -0.353 108.456 108.800 0.013 0.000 2.414 121 G HA2 0.313 4.277 3.960 0.006 0.000 0.236 121 G HA3 0.313 4.277 3.960 0.006 0.000 0.236 121 G C 0.877 175.792 174.900 0.025 0.000 1.293 121 G CA 0.085 45.191 45.100 0.010 0.000 0.869 121 G HN 0.481 nan 8.290 nan 0.000 0.556 122 A N 1.535 124.371 122.820 0.027 0.000 2.085 122 A HA 0.196 4.520 4.320 0.006 0.000 0.208 122 A C 1.255 178.859 177.584 0.033 0.000 1.191 122 A CA 0.630 52.686 52.037 0.031 0.000 0.799 122 A CB -0.156 18.860 19.000 0.027 0.000 0.877 122 A HN 0.794 nan 8.150 nan 0.000 0.473 123 D N -0.426 119.992 120.400 0.030 0.000 2.423 123 D HA 0.102 4.746 4.640 0.006 0.000 0.238 123 D C -0.244 176.086 176.300 0.051 0.000 1.142 123 D CA 0.065 54.084 54.000 0.032 0.000 0.884 123 D CB 0.730 41.542 40.800 0.021 0.000 1.199 123 D HN -0.084 nan 8.370 nan 0.000 0.438 124 R N 0.873 121.405 120.500 0.053 0.000 2.865 124 R HA 0.161 4.504 4.340 0.006 0.000 0.370 124 R C -0.322 176.013 176.300 0.058 0.000 1.168 124 R CA -0.476 55.668 56.100 0.072 0.000 1.058 124 R CB -0.019 30.328 30.300 0.079 0.000 1.419 124 R HN 0.570 nan 8.270 nan 0.000 0.580 125 S N -1.918 113.791 115.700 0.016 0.000 2.645 125 S HA 0.823 5.297 4.470 0.006 0.000 0.266 125 S C 0.560 175.077 174.600 -0.139 0.000 1.258 125 S CA -0.196 57.982 58.200 -0.037 0.000 0.990 125 S CB 1.969 65.136 63.200 -0.053 0.000 0.967 125 S HN 0.252 nan 8.310 nan 0.000 0.556 126 G N -0.753 107.856 108.800 -0.317 0.000 2.708 126 G HA2 0.632 4.596 3.960 0.006 0.000 0.289 126 G HA3 0.632 4.596 3.960 0.006 0.000 0.289 126 G C -1.374 173.064 174.900 -0.771 0.000 1.416 126 G CA -0.625 44.173 45.100 -0.504 0.000 0.829 126 G HN 1.076 nan 8.290 nan 0.000 0.480 127 S N -1.059 114.376 115.700 -0.443 0.000 2.535 127 S HA 0.668 5.141 4.470 0.006 0.000 0.272 127 S C 0.007 174.647 174.600 0.067 0.000 1.149 127 S CA 0.086 58.168 58.200 -0.195 0.000 0.888 127 S CB 1.307 64.476 63.200 -0.051 0.000 1.110 127 S HN 1.509 nan 8.310 nan 0.000 0.463 128 T N 1.506 116.162 114.554 0.170 0.000 2.868 128 T HA 0.750 5.104 4.350 0.006 0.000 0.292 128 T C 0.090 174.971 174.700 0.301 0.000 1.028 128 T CA -0.240 62.007 62.100 0.244 0.000 1.059 128 T CB 1.091 70.097 68.868 0.230 0.000 0.991 128 T HN 1.203 nan 8.240 nan 0.000 0.531 129 A N 1.518 124.542 122.820 0.340 0.000 2.398 129 A HA 0.743 5.066 4.320 0.006 0.000 0.301 129 A C -0.826 176.911 177.584 0.255 0.000 1.041 129 A CA -0.797 51.436 52.037 0.326 0.000 0.711 129 A CB 1.947 21.287 19.000 0.567 0.000 1.240 129 A HN 1.139 nan 8.150 nan 0.000 0.420 130 V N 1.569 121.546 119.914 0.104 0.000 2.841 130 V HA 0.968 5.092 4.120 0.006 0.000 0.310 130 V C 0.118 176.235 176.094 0.037 0.000 1.090 130 V CA 0.758 63.145 62.300 0.144 0.000 0.930 130 V CB 2.140 34.070 31.823 0.179 0.000 1.014 130 V HN 2.011 nan 8.190 nan 0.000 0.425 131 G N 3.365 112.217 108.800 0.088 0.000 2.441 131 G HA2 0.602 4.566 3.960 0.006 0.000 0.294 131 G HA3 0.602 4.566 3.960 0.006 0.000 0.294 131 G C -1.448 173.416 174.900 -0.060 0.000 1.393 131 G CA 0.140 45.197 45.100 -0.072 0.000 0.796 131 G HN 1.607 nan 8.290 nan 0.000 0.494 132 V N -1.825 117.985 119.914 -0.173 0.000 2.604 132 V HA 0.833 4.957 4.120 0.006 0.000 0.305 132 V C -0.314 175.866 176.094 0.144 0.000 1.043 132 V CA -1.076 61.142 62.300 -0.136 0.000 0.888 132 V CB 1.733 33.351 31.823 -0.341 0.000 0.995 132 V HN 0.848 nan 8.190 nan 0.000 0.429 133 L N 5.157 126.606 121.223 0.377 0.000 2.287 133 L HA 0.631 4.975 4.340 0.006 0.000 0.287 133 L C -0.939 176.220 176.870 0.482 0.000 1.022 133 L CA -0.585 54.600 54.840 0.576 0.000 0.814 133 L CB 1.397 43.832 42.059 0.627 0.000 1.217 133 L HN 0.712 nan 8.230 nan 0.000 0.420 134 I N 4.031 124.830 120.570 0.380 0.000 2.362 134 I HA 0.247 4.420 4.170 0.006 0.000 0.289 134 I C 0.256 176.332 176.117 -0.068 0.000 0.994 134 I CA -0.188 61.231 61.300 0.198 0.000 1.158 134 I CB 1.948 40.065 38.000 0.196 0.000 1.315 134 I HN 0.575 nan 8.210 nan 0.000 0.451 135 S N 5.579 121.129 115.700 -0.250 0.000 2.681 135 S HA 0.526 4.999 4.470 0.006 0.000 0.299 135 S C -2.025 172.289 174.600 -0.476 0.000 1.113 135 S CA -1.470 56.205 58.200 -0.876 0.000 1.013 135 S CB 1.758 64.627 63.200 -0.552 0.000 1.076 135 S HN 0.313 nan 8.310 nan 0.000 0.534 136 P HA -0.123 nan 4.420 nan 0.000 0.218 136 P C 0.652 177.856 177.300 -0.161 0.000 1.147 136 P CA 1.508 64.465 63.100 -0.237 0.000 0.827 136 P CB 0.031 31.614 31.700 -0.194 0.000 0.778 137 Q N -3.965 115.746 119.800 -0.148 0.000 2.140 137 Q HA 0.130 4.473 4.340 0.006 0.000 0.227 137 Q C -0.426 175.284 176.000 -0.482 0.000 0.798 137 Q CA -0.055 55.609 55.803 -0.232 0.000 0.987 137 Q CB 0.606 29.224 28.738 -0.201 0.000 1.161 137 Q HN 0.390 nan 8.270 nan 0.000 0.480 138 H N -1.330 117.605 119.070 -0.225 0.000 2.894 138 H HA 0.387 4.946 4.556 0.005 0.000 0.367 138 H C -1.065 174.048 175.328 -0.357 0.000 1.144 138 H CA -0.585 55.236 56.048 -0.377 0.000 1.180 138 H CB 1.954 31.302 29.762 -0.690 0.000 1.758 138 H HN -0.177 nan 8.280 nan 0.000 0.541 139 T N 2.738 117.170 114.554 -0.203 0.000 2.758 139 T HA 0.264 4.618 4.350 0.006 0.000 0.285 139 T C -0.828 173.767 174.700 -0.174 0.000 0.981 139 T CA -0.597 61.446 62.100 -0.095 0.000 0.965 139 T CB -0.041 68.860 68.868 0.056 0.000 0.927 139 T HN 0.351 nan 8.240 nan 0.000 0.448 140 Y N 2.517 122.897 120.300 0.134 0.000 2.491 140 Y HA 0.435 4.988 4.550 0.005 0.000 0.334 140 Y C 0.094 176.055 175.900 0.101 0.000 0.969 140 Y CA -1.486 56.708 58.100 0.158 0.000 1.241 140 Y CB 0.024 38.601 38.460 0.195 0.000 1.105 140 Y HN 0.564 nan 8.280 nan 0.000 0.503 141 F N 3.976 124.029 119.950 0.171 0.000 2.529 141 F HA 0.276 4.806 4.527 0.006 0.000 0.365 141 F C 0.317 176.252 175.800 0.226 0.000 1.102 141 F CA 0.056 58.170 58.000 0.189 0.000 1.271 141 F CB 0.328 39.410 39.000 0.136 0.000 1.120 141 F HN 0.245 nan 8.300 nan 0.000 0.579 142 I N 3.819 124.607 120.570 0.363 0.000 2.466 142 I HA 0.305 4.478 4.170 0.006 0.000 0.289 142 I C -0.604 175.671 176.117 0.264 0.000 1.026 142 I CA -0.604 60.858 61.300 0.270 0.000 1.078 142 I CB 1.854 40.042 38.000 0.313 0.000 1.249 142 I HN 0.560 nan 8.210 nan 0.000 0.429 143 N N 5.202 124.014 118.700 0.187 0.000 2.235 143 N HA 0.499 5.242 4.740 0.006 0.000 0.293 143 N C -1.981 173.663 175.510 0.224 0.000 1.083 143 N CA -0.300 52.872 53.050 0.203 0.000 0.801 143 N CB 2.808 41.395 38.487 0.167 0.000 1.559 143 N HN 0.701 nan 8.380 nan 0.000 0.472 144 C N 3.371 122.842 119.300 0.286 0.000 3.171 144 C HA 0.741 5.204 4.460 0.006 0.000 0.336 144 C C 0.240 175.441 174.990 0.351 0.000 1.035 144 C CA 0.760 59.964 59.018 0.310 0.000 1.361 144 C CB -0.967 26.915 27.740 0.237 0.000 1.804 144 C HN 1.047 nan 8.230 nan 0.000 0.535 145 G N 5.010 114.103 108.800 0.488 0.000 2.298 145 G HA2 0.120 4.083 3.960 0.006 0.000 0.309 145 G HA3 0.120 4.083 3.960 0.006 0.000 0.309 145 G C -0.383 174.638 174.900 0.201 0.000 1.279 145 G CA 0.346 45.621 45.100 0.293 0.000 1.042 145 G HN 0.762 nan 8.290 nan 0.000 0.480 146 D N -0.311 120.178 120.400 0.148 0.000 2.424 146 D HA 0.395 5.039 4.640 0.006 0.000 0.220 146 D C 0.935 177.310 176.300 0.126 0.000 1.150 146 D CA 0.399 54.455 54.000 0.094 0.000 0.831 146 D CB 0.289 41.138 40.800 0.080 0.000 0.981 146 D HN 0.424 nan 8.370 nan 0.000 0.500 147 S N 0.424 116.224 115.700 0.166 0.000 2.600 147 S HA 0.411 4.885 4.470 0.006 0.000 0.265 147 S C 0.112 174.794 174.600 0.136 0.000 1.325 147 S CA -0.517 57.815 58.200 0.219 0.000 1.002 147 S CB 1.249 64.575 63.200 0.210 0.000 0.921 147 S HN 0.352 nan 8.310 nan 0.000 0.554 148 R N -0.161 120.451 120.500 0.188 0.000 2.566 148 R HA 0.527 4.871 4.340 0.006 0.000 0.271 148 R C -0.848 175.555 176.300 0.172 0.000 1.071 148 R CA -0.463 55.575 56.100 -0.103 0.000 0.915 148 R CB 1.361 31.122 30.300 -0.898 0.000 1.228 148 R HN 0.788 nan 8.270 nan 0.000 0.449 149 G N 2.745 111.664 108.800 0.198 0.000 2.498 149 G HA2 0.682 4.645 3.960 0.006 0.000 0.312 149 G HA3 0.682 4.645 3.960 0.006 0.000 0.312 149 G C -1.441 173.671 174.900 0.354 0.000 1.230 149 G CA -0.702 44.658 45.100 0.433 0.000 0.968 149 G HN 0.519 nan 8.290 nan 0.000 0.481 150 L N -0.992 120.517 121.223 0.477 0.000 2.469 150 L HA 0.754 5.098 4.340 0.006 0.000 0.256 150 L C -1.350 175.791 176.870 0.452 0.000 1.006 150 L CA -1.161 53.864 54.840 0.309 0.000 0.832 150 L CB 2.082 44.257 42.059 0.193 0.000 1.421 150 L HN 0.512 nan 8.230 nan 0.000 0.410 151 L N 2.003 123.421 121.223 0.325 0.000 2.305 151 L HA 0.499 4.843 4.340 0.006 0.000 0.284 151 L C -0.948 175.985 176.870 0.105 0.000 1.013 151 L CA -0.528 54.507 54.840 0.326 0.000 0.819 151 L CB 1.418 43.700 42.059 0.372 0.000 1.227 151 L HN 1.042 nan 8.230 nan 0.000 0.417 152 C N 7.201 126.421 119.300 -0.133 0.000 2.303 152 C HA 0.506 4.970 4.460 0.006 0.000 0.341 152 C C 0.220 175.038 174.990 -0.287 0.000 1.244 152 C CA -0.547 58.250 59.018 -0.369 0.000 1.765 152 C CB 0.138 27.210 27.740 -1.113 0.000 2.379 152 C HN 0.960 nan 8.230 nan 0.000 0.530 153 R N 5.531 125.936 120.500 -0.159 0.000 2.561 153 R HA 0.284 4.627 4.340 0.006 0.000 0.297 153 R C 0.227 176.452 176.300 -0.126 0.000 0.969 153 R CA -0.295 55.691 56.100 -0.189 0.000 0.879 153 R CB 0.463 30.563 30.300 -0.333 0.000 1.178 153 R HN 0.910 nan 8.270 nan 0.000 0.445 154 N N 3.290 121.921 118.700 -0.115 0.000 2.738 154 N HA -0.214 4.529 4.740 0.006 0.000 0.249 154 N C -0.708 174.782 175.510 -0.035 0.000 1.047 154 N CA 1.422 54.433 53.050 -0.065 0.000 0.707 154 N CB -0.350 38.101 38.487 -0.061 0.000 0.937 154 N HN 0.975 nan 8.380 nan 0.000 0.545 155 R N -2.986 117.492 120.500 -0.036 0.000 3.977 155 R HA -0.237 4.106 4.340 0.006 0.000 0.428 155 R C -0.300 176.002 176.300 0.004 0.000 1.079 155 R CA 1.938 58.038 56.100 0.000 0.000 1.269 155 R CB -1.164 29.150 30.300 0.022 0.000 1.856 155 R HN 0.490 nan 8.270 nan 0.000 0.551 156 K N 0.382 120.774 120.400 -0.012 0.000 2.295 156 K HA 0.502 4.825 4.320 0.006 0.000 0.239 156 K C -0.224 176.390 176.600 0.023 0.000 0.991 156 K CA -0.857 55.440 56.287 0.017 0.000 0.845 156 K CB 2.377 34.895 32.500 0.030 0.000 1.197 156 K HN -0.202 nan 8.250 nan 0.000 0.441 157 V N 3.485 123.428 119.914 0.049 0.000 2.364 157 V HA -0.057 4.067 4.120 0.006 0.000 0.252 157 V C 1.371 177.520 176.094 0.091 0.000 1.075 157 V CA 0.270 62.616 62.300 0.076 0.000 1.033 157 V CB -0.298 31.580 31.823 0.092 0.000 1.116 157 V HN 0.794 nan 8.190 nan 0.000 0.488 158 H N 4.540 123.611 119.070 0.000 0.000 2.372 158 H HA 0.068 4.628 4.556 0.006 0.000 0.301 158 H C 0.136 175.481 175.328 0.028 0.000 1.065 158 H CA 1.135 57.182 56.048 -0.002 0.000 1.364 158 H CB 0.576 30.327 29.762 -0.018 0.000 1.406 158 H HN 0.509 nan 8.280 nan 0.000 0.521 159 F N 0.575 120.424 119.950 -0.169 0.000 2.641 159 F HA 0.363 4.894 4.527 0.007 0.000 0.308 159 F C -1.935 173.687 175.800 -0.298 0.000 1.105 159 F CA -1.151 56.623 58.000 -0.378 0.000 0.964 159 F CB 1.148 39.865 39.000 -0.472 0.000 1.294 159 F HN -0.061 nan 8.300 nan 0.000 0.442 160 F N 1.049 120.172 119.950 -1.377 0.000 2.629 160 F HA 0.801 5.331 4.527 0.006 0.000 0.316 160 F C -0.716 174.186 175.800 -1.496 0.000 1.081 160 F CA -0.922 56.389 58.000 -1.150 0.000 0.954 160 F CB 1.021 39.638 39.000 -0.639 0.000 1.337 160 F HN 0.591 nan 8.300 nan 0.000 0.474 161 T N -0.114 114.127 114.554 -0.522 0.000 2.897 161 T HA 0.340 4.693 4.350 0.006 0.000 0.294 161 T C -0.566 174.029 174.700 -0.175 0.000 1.004 161 T CA -0.876 61.058 62.100 -0.276 0.000 1.106 161 T CB 1.135 70.034 68.868 0.051 0.000 0.949 161 T HN 0.662 nan 8.240 nan 0.000 0.520 162 Q N 2.600 122.277 119.800 -0.205 0.000 2.349 162 Q HA 0.185 4.529 4.340 0.006 0.000 0.254 162 Q C -0.682 175.170 176.000 -0.247 0.000 0.980 162 Q CA -0.627 55.077 55.803 -0.166 0.000 0.924 162 Q CB 0.816 29.455 28.738 -0.166 0.000 1.209 162 Q HN 0.662 nan 8.270 nan 0.000 0.445 163 D N 2.004 122.296 120.400 -0.179 0.000 2.488 163 D HA -0.012 4.632 4.640 0.006 0.000 0.238 163 D C -0.206 175.995 176.300 -0.165 0.000 1.138 163 D CA 0.441 54.340 54.000 -0.168 0.000 0.873 163 D CB 0.375 41.125 40.800 -0.083 0.000 1.183 163 D HN 0.338 nan 8.370 nan 0.000 0.458 164 H N 2.059 121.141 119.070 0.020 0.000 3.004 164 H HA 0.146 4.705 4.556 0.006 0.000 0.267 164 H C 0.180 175.512 175.328 0.007 0.000 1.165 164 H CA -0.198 55.860 56.048 0.016 0.000 1.450 164 H CB 0.456 30.233 29.762 0.024 0.000 1.488 164 H HN -0.138 nan 8.280 nan 0.000 0.478 165 K N 4.444 124.903 120.400 0.099 0.000 2.207 165 K HA 0.176 4.499 4.320 0.006 0.000 0.255 165 K C -1.952 174.674 176.600 0.042 0.000 0.941 165 K CA -2.574 53.743 56.287 0.051 0.000 0.825 165 K CB 1.634 34.148 32.500 0.024 0.000 1.119 165 K HN 0.280 nan 8.250 nan 0.000 0.430 166 P HA -0.197 nan 4.420 nan 0.000 0.216 166 P C 1.019 178.329 177.300 0.017 0.000 1.150 166 P CA 1.478 64.585 63.100 0.011 0.000 0.843 166 P CB 0.281 31.977 31.700 -0.006 0.000 0.787 167 S N -3.222 112.487 115.700 0.015 0.000 2.562 167 S HA 0.038 4.512 4.470 0.006 0.000 0.221 167 S C 0.905 175.515 174.600 0.017 0.000 0.975 167 S CA -0.248 57.960 58.200 0.014 0.000 0.918 167 S CB -1.098 62.107 63.200 0.009 0.000 0.772 167 S HN 0.005 nan 8.310 nan 0.000 0.531 168 N N 4.034 122.748 118.700 0.023 0.000 2.357 168 N HA 0.149 4.893 4.740 0.006 0.000 0.257 168 N C -1.793 173.734 175.510 0.027 0.000 1.250 168 N CA -1.450 51.616 53.050 0.027 0.000 0.862 168 N CB 0.469 38.982 38.487 0.043 0.000 1.066 168 N HN 0.116 nan 8.380 nan 0.000 0.468 169 P HA -0.157 nan 4.420 nan 0.000 0.216 169 P C 1.426 178.740 177.300 0.023 0.000 1.157 169 P CA 1.196 64.308 63.100 0.019 0.000 0.880 169 P CB 0.271 31.980 31.700 0.015 0.000 0.791 170 L N -0.907 120.334 121.223 0.029 0.000 2.156 170 L HA -0.118 4.226 4.340 0.006 0.000 0.208 170 L C 2.381 179.268 176.870 0.029 0.000 1.095 170 L CA 1.255 56.113 54.840 0.030 0.000 0.770 170 L CB -0.719 41.362 42.059 0.036 0.000 0.914 170 L HN 0.013 nan 8.230 nan 0.000 0.439 171 E N 0.239 120.460 120.200 0.035 0.000 2.112 171 E HA -0.212 4.141 4.350 0.006 0.000 0.190 171 E C 1.962 178.576 176.600 0.023 0.000 0.979 171 E CA 0.741 57.158 56.400 0.028 0.000 0.814 171 E CB -0.069 29.654 29.700 0.039 0.000 0.762 171 E HN 0.386 nan 8.360 nan 0.000 0.460 172 K N 1.348 121.762 120.400 0.023 0.000 2.032 172 K HA -0.221 4.103 4.320 0.006 0.000 0.209 172 K C 2.178 178.790 176.600 0.020 0.000 1.048 172 K CA 1.658 57.957 56.287 0.020 0.000 0.927 172 K CB 0.007 32.518 32.500 0.018 0.000 0.712 172 K HN 0.058 nan 8.250 nan 0.000 0.441 173 E N 0.537 120.749 120.200 0.020 0.000 2.023 173 E HA -0.273 4.081 4.350 0.006 0.000 0.196 173 E C 2.261 178.873 176.600 0.021 0.000 1.003 173 E CA 1.252 57.664 56.400 0.019 0.000 0.809 173 E CB -0.102 29.609 29.700 0.018 0.000 0.755 173 E HN 0.212 nan 8.360 nan 0.000 0.449 174 R N 0.459 120.972 120.500 0.021 0.000 2.080 174 R HA -0.181 4.162 4.340 0.006 0.000 0.236 174 R C 2.524 178.840 176.300 0.027 0.000 1.137 174 R CA 1.847 57.961 56.100 0.022 0.000 0.943 174 R CB -0.574 29.736 30.300 0.018 0.000 0.846 174 R HN 0.292 nan 8.270 nan 0.000 0.431 175 I N 0.998 121.585 120.570 0.028 0.000 2.194 175 I HA -0.342 3.832 4.170 0.006 0.000 0.246 175 I C 2.591 178.729 176.117 0.035 0.000 1.093 175 I CA 1.662 62.984 61.300 0.036 0.000 1.355 175 I CB -0.207 37.814 38.000 0.034 0.000 1.046 175 I HN 0.351 nan 8.210 nan 0.000 0.413 176 Q N 0.190 120.007 119.800 0.028 0.000 2.083 176 Q HA -0.147 4.196 4.340 0.006 0.000 0.198 176 Q C 1.864 177.879 176.000 0.024 0.000 0.969 176 Q CA 1.472 57.290 55.803 0.025 0.000 0.838 176 Q CB -0.197 28.553 28.738 0.021 0.000 0.900 176 Q HN 0.605 nan 8.270 nan 0.000 0.436 177 N N 0.097 118.812 118.700 0.025 0.000 2.443 177 N HA -0.084 4.660 4.740 0.006 0.000 0.184 177 N C 1.089 176.616 175.510 0.028 0.000 1.037 177 N CA 0.514 53.579 53.050 0.025 0.000 0.896 177 N CB 0.063 38.564 38.487 0.023 0.000 0.959 177 N HN 0.132 nan 8.380 nan 0.000 0.442 178 A N 0.283 123.122 122.820 0.032 0.000 2.345 178 A HA 0.410 4.734 4.320 0.006 0.000 0.225 178 A C 1.435 179.038 177.584 0.031 0.000 1.243 178 A CA 0.420 52.478 52.037 0.036 0.000 0.875 178 A CB -0.055 18.972 19.000 0.046 0.000 0.929 178 A HN 0.270 nan 8.150 nan 0.000 0.502 179 G N -1.855 106.961 108.800 0.027 0.000 2.132 179 G HA2 0.006 3.969 3.960 0.006 0.000 0.234 179 G HA3 0.006 3.969 3.960 0.006 0.000 0.234 179 G C 0.619 175.532 174.900 0.022 0.000 0.989 179 G CA 0.309 45.421 45.100 0.021 0.000 0.676 179 G HN 1.346 nan 8.290 nan 0.000 0.522 180 G N -0.863 107.956 108.800 0.032 0.000 2.887 180 G HA2 0.956 4.920 3.960 0.006 0.000 0.277 180 G HA3 0.956 4.920 3.960 0.006 0.000 0.277 180 G C 0.035 174.955 174.900 0.034 0.000 1.346 180 G CA 0.510 45.633 45.100 0.038 0.000 1.058 180 G HN 1.724 nan 8.290 nan 0.000 0.535 181 S N -2.329 113.393 115.700 0.037 0.000 2.651 181 S HA 0.624 5.097 4.470 0.006 0.000 0.279 181 S C -1.278 173.341 174.600 0.032 0.000 1.148 181 S CA -0.673 57.545 58.200 0.030 0.000 0.837 181 S CB 1.705 64.918 63.200 0.023 0.000 1.138 181 S HN 0.749 nan 8.310 nan 0.000 0.478 182 V N 2.225 122.153 119.914 0.024 0.000 2.333 182 V HA 0.415 4.538 4.120 0.006 0.000 0.274 182 V C -0.338 175.766 176.094 0.016 0.000 1.028 182 V CA -0.297 62.014 62.300 0.019 0.000 0.851 182 V CB 0.580 32.412 31.823 0.015 0.000 1.000 182 V HN 0.866 nan 8.190 nan 0.000 0.456 183 M N 6.407 126.017 119.600 0.017 0.000 2.061 183 M HA 0.419 4.903 4.480 0.006 0.000 0.346 183 M C 0.296 176.602 176.300 0.010 0.000 1.112 183 M CA -0.304 55.005 55.300 0.014 0.000 1.021 183 M CB 0.986 33.596 32.600 0.016 0.000 1.530 183 M HN 0.513 nan 8.290 nan 0.000 0.437 184 I N 0.248 120.823 120.570 0.008 0.000 4.897 184 I HA -0.439 3.735 4.170 0.006 0.000 0.038 184 I C 1.138 177.257 176.117 0.005 0.000 0.635 184 I CA 1.494 62.797 61.300 0.006 0.000 0.266 184 I CB -1.408 36.595 38.000 0.005 0.000 0.351 184 I HN 0.698 nan 8.210 nan 0.000 0.150 185 Q N 1.508 121.310 119.800 0.003 0.000 2.149 185 Q HA 0.333 4.677 4.340 0.006 0.000 0.221 185 Q C 0.120 176.117 176.000 -0.006 0.000 0.807 185 Q CA 0.242 56.045 55.803 -0.000 0.000 1.000 185 Q CB 1.197 29.935 28.738 -0.001 0.000 1.157 185 Q HN 0.527 nan 8.270 nan 0.000 0.487 186 R N -0.386 120.112 120.500 -0.003 0.000 2.740 186 R HA 0.530 4.874 4.340 0.006 0.000 0.282 186 R C -0.610 175.691 176.300 0.002 0.000 0.969 186 R CA -0.631 55.462 56.100 -0.011 0.000 0.918 186 R CB 2.257 32.553 30.300 -0.007 0.000 1.175 186 R HN -0.160 nan 8.270 nan 0.000 0.464 187 V N 4.543 124.450 119.914 -0.011 0.000 2.479 187 V HA -0.035 4.089 4.120 0.006 0.000 0.281 187 V C 0.225 176.380 176.094 0.101 0.000 1.031 187 V CA -0.134 62.183 62.300 0.029 0.000 1.038 187 V CB 0.565 32.376 31.823 -0.021 0.000 0.981 187 V HN 0.857 nan 8.190 nan 0.000 0.478 188 N N 4.274 123.031 118.700 0.094 0.000 2.696 188 N HA -0.246 4.498 4.740 0.006 0.000 0.249 188 N C 1.242 176.791 175.510 0.065 0.000 1.090 188 N CA 1.456 54.556 53.050 0.083 0.000 0.716 188 N CB -1.229 37.320 38.487 0.103 0.000 1.020 188 N HN 1.433 nan 8.380 nan 0.000 0.548 189 G N -2.920 105.908 108.800 0.047 0.000 2.189 189 G HA2 -0.375 3.589 3.960 0.006 0.000 0.267 189 G HA3 -0.375 3.589 3.960 0.006 0.000 0.267 189 G C 0.930 175.851 174.900 0.035 0.000 0.975 189 G CA 1.063 46.183 45.100 0.033 0.000 0.644 189 G HN 0.549 nan 8.290 nan 0.000 0.537 190 S N -1.243 114.490 115.700 0.055 0.000 2.811 190 S HA 0.405 4.878 4.470 0.006 0.000 0.237 190 S C 0.613 175.210 174.600 -0.005 0.000 1.038 190 S CA 0.195 58.426 58.200 0.052 0.000 0.881 190 S CB 0.330 63.605 63.200 0.124 0.000 0.815 190 S HN 0.350 nan 8.310 nan 0.000 0.582 191 L N 2.135 123.329 121.223 -0.049 0.000 2.305 191 L HA 0.531 4.875 4.340 0.006 0.000 0.281 191 L C 0.918 177.690 176.870 -0.162 0.000 1.085 191 L CA -0.111 54.609 54.840 -0.200 0.000 0.813 191 L CB 1.055 42.832 42.059 -0.470 0.000 1.157 191 L HN 0.264 nan 8.230 nan 0.000 0.436 192 A N 4.367 127.085 122.820 -0.170 0.000 2.169 192 A HA 0.264 4.588 4.320 0.006 0.000 0.212 192 A C 0.323 177.855 177.584 -0.087 0.000 1.153 192 A CA 0.718 52.694 52.037 -0.102 0.000 0.756 192 A CB -0.345 18.610 19.000 -0.075 0.000 0.813 192 A HN 0.526 nan 8.150 nan 0.000 0.471 193 V N -2.696 117.137 119.914 -0.135 0.000 2.864 193 V HA 0.674 4.798 4.120 0.006 0.000 0.314 193 V C 0.657 176.701 176.094 -0.083 0.000 1.073 193 V CA 0.093 62.353 62.300 -0.066 0.000 0.956 193 V CB 1.532 33.342 31.823 -0.023 0.000 1.023 193 V HN 0.394 nan 8.190 nan 0.000 0.435 194 S N 1.820 117.509 115.700 -0.019 0.000 2.524 194 S HA 0.400 4.874 4.470 0.006 0.000 0.215 194 S C 0.630 175.197 174.600 -0.055 0.000 0.986 194 S CA -0.394 57.784 58.200 -0.036 0.000 0.911 194 S CB -0.041 63.160 63.200 0.002 0.000 0.805 194 S HN 0.823 nan 8.310 nan 0.000 0.501 195 R N 0.449 120.928 120.500 -0.034 0.000 2.673 195 R HA 0.816 5.159 4.340 0.006 0.000 0.281 195 R C -1.446 174.883 176.300 0.048 0.000 0.991 195 R CA -0.201 55.862 56.100 -0.061 0.000 0.896 195 R CB 2.295 32.426 30.300 -0.282 0.000 1.201 195 R HN 0.316 nan 8.270 nan 0.000 0.457 196 A N 2.294 125.154 122.820 0.067 0.000 2.592 196 A HA 0.304 4.628 4.320 0.006 0.000 0.300 196 A C -1.614 176.014 177.584 0.073 0.000 0.994 196 A CA -0.835 51.272 52.037 0.117 0.000 0.707 196 A CB 0.669 19.762 19.000 0.154 0.000 1.273 196 A HN 0.519 nan 8.150 nan 0.000 0.413 197 L N 1.959 123.225 121.223 0.072 0.000 2.436 197 L HA 0.614 4.958 4.340 0.006 0.000 0.265 197 L C 1.487 178.227 176.870 -0.217 0.000 1.168 197 L CA 1.175 56.003 54.840 -0.020 0.000 0.815 197 L CB 0.599 42.665 42.059 0.011 0.000 1.109 197 L HN 2.115 nan 8.230 nan 0.000 0.462 198 G N 0.730 109.235 108.800 -0.493 0.000 2.539 198 G HA2 -0.287 3.677 3.960 0.006 0.000 0.256 198 G HA3 -0.287 3.677 3.960 0.006 0.000 0.256 198 G C -0.142 174.189 174.900 -0.948 0.000 1.233 198 G CA -0.093 44.356 45.100 -1.086 0.000 0.936 198 G HN 0.806 nan 8.290 nan 0.000 0.571 199 D N -1.375 118.696 120.400 -0.549 0.000 2.772 199 D HA -0.157 4.487 4.640 0.006 0.000 0.233 199 D C 1.121 177.400 176.300 -0.034 0.000 1.143 199 D CA 1.430 55.356 54.000 -0.123 0.000 0.700 199 D CB -1.304 39.493 40.800 -0.005 0.000 1.076 199 D HN 0.493 nan 8.370 nan 0.000 0.430 200 F N 0.605 120.628 119.950 0.122 0.000 2.307 200 F HA -0.119 4.411 4.527 0.006 0.000 0.301 200 F C 2.173 178.011 175.800 0.064 0.000 1.076 200 F CA 0.878 58.925 58.000 0.079 0.000 1.383 200 F CB -0.218 38.798 39.000 0.026 0.000 1.055 200 F HN -0.022 nan 8.300 nan 0.000 0.526 201 D N -1.517 119.000 120.400 0.196 0.000 2.351 201 D HA -0.174 4.469 4.640 0.006 0.000 0.216 201 D C 1.258 177.489 176.300 -0.116 0.000 0.968 201 D CA 1.138 55.142 54.000 0.006 0.000 0.899 201 D CB -0.337 40.404 40.800 -0.098 0.000 0.907 201 D HN 0.359 nan 8.370 nan 0.000 0.514 202 Y N -0.401 119.928 120.300 0.049 0.000 2.507 202 Y HA 0.247 4.801 4.550 0.006 0.000 0.254 202 Y C 0.873 176.800 175.900 0.046 0.000 1.171 202 Y CA 0.027 58.145 58.100 0.031 0.000 1.238 202 Y CB 0.707 39.176 38.460 0.015 0.000 1.148 202 Y HN -0.235 nan 8.280 nan 0.000 0.525 203 K N -1.175 119.341 120.400 0.194 0.000 2.792 203 K HA 0.270 4.593 4.320 0.006 0.000 0.207 203 K C -0.208 176.462 176.600 0.118 0.000 1.103 203 K CA 0.043 56.433 56.287 0.172 0.000 1.048 203 K CB 0.234 32.878 32.500 0.241 0.000 0.777 203 K HN 0.119 nan 8.250 nan 0.000 0.468 204 C N 1.347 120.681 119.300 0.056 0.000 2.760 204 C HA 0.232 4.696 4.460 0.006 0.000 0.293 204 C C 0.416 175.367 174.990 -0.064 0.000 1.383 204 C CA -0.425 58.588 59.018 -0.008 0.000 1.771 204 C CB -0.419 27.285 27.740 -0.060 0.000 2.353 204 C HN 0.138 nan 8.230 nan 0.000 0.578 205 V N 2.818 122.734 119.914 0.004 0.000 2.439 205 V HA 0.120 4.243 4.120 0.006 0.000 0.271 205 V C 0.353 176.501 176.094 0.089 0.000 1.040 205 V CA 0.142 62.447 62.300 0.008 0.000 1.002 205 V CB -0.118 31.727 31.823 0.036 0.000 1.000 205 V HN 0.452 nan 8.190 nan 0.000 0.477 206 H N 3.492 122.571 119.070 0.016 0.000 2.886 206 H HA 0.262 4.822 4.556 0.006 0.000 0.329 206 H C 1.269 176.605 175.328 0.013 0.000 1.044 206 H CA 0.793 56.848 56.048 0.012 0.000 1.456 206 H CB 0.570 30.336 29.762 0.007 0.000 1.464 206 H HN 0.987 nan 8.280 nan 0.000 0.573 207 G N 3.505 112.378 108.800 0.121 0.000 2.350 207 G HA2 -0.230 3.734 3.960 0.006 0.000 0.298 207 G HA3 -0.230 3.734 3.960 0.006 0.000 0.298 207 G C -0.108 174.827 174.900 0.058 0.000 1.037 207 G CA 0.184 45.318 45.100 0.057 0.000 1.074 207 G HN 0.475 nan 8.290 nan 0.000 0.511 208 K N -0.550 119.889 120.400 0.065 0.000 2.502 208 K HA 0.607 4.931 4.320 0.006 0.000 0.257 208 K C 0.790 177.422 176.600 0.054 0.000 0.938 208 K CA -0.192 56.127 56.287 0.054 0.000 0.819 208 K CB 1.955 34.489 32.500 0.056 0.000 1.333 208 K HN 0.459 nan 8.250 nan 0.000 0.434 209 G N 1.656 110.483 108.800 0.045 0.000 2.699 209 G HA2 0.099 4.062 3.960 0.006 0.000 0.246 209 G HA3 0.099 4.062 3.960 0.006 0.000 0.246 209 G C -1.646 173.288 174.900 0.056 0.000 1.219 209 G CA -0.754 44.373 45.100 0.045 0.000 0.866 209 G HN 0.233 nan 8.290 nan 0.000 0.572 210 P HA -0.068 nan 4.420 nan 0.000 0.218 210 P C 1.778 179.119 177.300 0.068 0.000 1.148 210 P CA 1.965 65.109 63.100 0.074 0.000 0.822 210 P CB 0.109 31.855 31.700 0.077 0.000 0.784 211 T N -4.639 109.946 114.554 0.051 0.000 3.163 211 T HA 0.206 4.559 4.350 0.006 0.000 0.252 211 T C 0.726 175.444 174.700 0.030 0.000 1.056 211 T CA -0.027 62.095 62.100 0.037 0.000 0.947 211 T CB -0.486 68.397 68.868 0.027 0.000 1.016 211 T HN 0.129 nan 8.240 nan 0.000 0.554 212 E N 0.726 120.949 120.200 0.040 0.000 2.812 212 E HA 0.179 4.533 4.350 0.006 0.000 0.211 212 E C 0.124 176.752 176.600 0.046 0.000 0.986 212 E CA -0.410 56.012 56.400 0.037 0.000 1.119 212 E CB 0.503 30.224 29.700 0.036 0.000 1.046 212 E HN 0.428 nan 8.360 nan 0.000 0.474 213 Q N 0.191 120.024 119.800 0.056 0.000 2.171 213 Q HA 0.264 4.607 4.340 0.006 0.000 0.217 213 Q C 1.567 177.610 176.000 0.071 0.000 0.995 213 Q CA -0.288 55.558 55.803 0.071 0.000 0.979 213 Q CB 1.006 29.800 28.738 0.093 0.000 1.152 213 Q HN 0.169 nan 8.270 nan 0.000 0.525 214 L N -0.302 120.981 121.223 0.100 0.000 2.013 214 L HA -0.127 4.217 4.340 0.006 0.000 0.212 214 L C 0.748 177.659 176.870 0.068 0.000 1.073 214 L CA 1.101 56.010 54.840 0.115 0.000 0.753 214 L CB -0.258 41.935 42.059 0.223 0.000 0.890 214 L HN 0.163 nan 8.230 nan 0.000 0.432 215 V N -0.668 119.288 119.914 0.069 0.000 2.444 215 V HA 0.254 4.378 4.120 0.006 0.000 0.294 215 V C -0.063 176.044 176.094 0.022 0.000 1.022 215 V CA -0.478 61.822 62.300 -0.000 0.000 0.850 215 V CB 1.566 33.354 31.823 -0.060 0.000 0.992 215 V HN 0.113 nan 8.190 nan 0.000 0.426 216 S N 6.118 121.812 115.700 -0.009 0.000 2.554 216 S HA 0.504 4.977 4.470 0.006 0.000 0.278 216 S C -1.643 172.961 174.600 0.008 0.000 1.242 216 S CA -1.387 56.811 58.200 -0.003 0.000 1.051 216 S CB 1.553 64.725 63.200 -0.047 0.000 0.986 216 S HN 0.678 nan 8.310 nan 0.000 0.502 217 P HA 0.156 nan 4.420 nan 0.000 0.261 217 P C -0.173 177.199 177.300 0.121 0.000 1.352 217 P CA -0.043 63.138 63.100 0.135 0.000 0.891 217 P CB -0.010 31.800 31.700 0.183 0.000 1.383 218 E N 2.789 122.990 120.200 0.002 0.000 2.299 218 E HA 0.138 4.491 4.350 0.006 0.000 0.272 218 E C -1.909 174.577 176.600 -0.189 0.000 1.043 218 E CA -2.067 54.297 56.400 -0.059 0.000 0.895 218 E CB 0.682 30.350 29.700 -0.053 0.000 1.011 218 E HN 0.204 nan 8.360 nan 0.000 0.432 219 P HA 0.119 nan 4.420 nan 0.000 0.278 219 P C -1.040 176.149 177.300 -0.184 0.000 1.258 219 P CA -0.252 62.562 63.100 -0.476 0.000 0.811 219 P CB 0.925 32.009 31.700 -1.026 0.000 1.063 220 E N 0.480 120.650 120.200 -0.051 0.000 2.158 220 E HA 0.430 4.784 4.350 0.006 0.000 0.271 220 E C -1.334 175.224 176.600 -0.071 0.000 0.911 220 E CA -0.862 55.524 56.400 -0.023 0.000 0.767 220 E CB 1.196 30.970 29.700 0.123 0.000 1.120 220 E HN 0.107 nan 8.360 nan 0.000 0.405 221 V N 4.412 124.212 119.914 -0.191 0.000 2.540 221 V HA 0.365 4.489 4.120 0.006 0.000 0.302 221 V C -1.041 174.896 176.094 -0.262 0.000 1.035 221 V CA -0.753 61.492 62.300 -0.091 0.000 0.873 221 V CB 1.625 33.447 31.823 -0.003 0.000 0.992 221 V HN 0.735 nan 8.190 nan 0.000 0.428 222 H N 1.706 120.886 119.070 0.184 0.000 2.744 222 H HA 0.377 4.937 4.556 0.006 0.000 0.339 222 H C -0.939 174.439 175.328 0.084 0.000 1.004 222 H CA -0.607 55.484 56.048 0.071 0.000 1.257 222 H CB 1.609 31.308 29.762 -0.105 0.000 1.552 222 H HN 0.655 nan 8.280 nan 0.000 0.522 223 D N 3.970 124.505 120.400 0.224 0.000 2.339 223 D HA 0.167 4.810 4.640 0.006 0.000 0.241 223 D C -0.513 175.791 176.300 0.007 0.000 1.183 223 D CA -0.135 53.941 54.000 0.126 0.000 0.859 223 D CB 0.424 41.364 40.800 0.234 0.000 1.067 223 D HN 0.432 nan 8.370 nan 0.000 0.484 224 I N 3.311 123.833 120.570 -0.081 0.000 2.378 224 I HA 0.176 4.350 4.170 0.006 0.000 0.291 224 I C 0.606 176.648 176.117 -0.124 0.000 0.992 224 I CA -0.844 60.410 61.300 -0.076 0.000 1.154 224 I CB 1.590 39.551 38.000 -0.065 0.000 1.315 224 I HN 0.210 nan 8.210 nan 0.000 0.448 225 E N 6.403 126.522 120.200 -0.135 0.000 2.324 225 E HA 0.196 4.549 4.350 0.006 0.000 0.271 225 E C -0.313 176.122 176.600 -0.275 0.000 1.028 225 E CA -0.364 55.864 56.400 -0.287 0.000 0.890 225 E CB 0.858 30.419 29.700 -0.232 0.000 1.004 225 E HN 0.409 nan 8.360 nan 0.000 0.431 226 R N 1.244 121.541 120.500 -0.339 0.000 2.694 226 R HA 0.104 4.448 4.340 0.006 0.000 0.268 226 R C 0.095 176.218 176.300 -0.295 0.000 1.061 226 R CA 0.161 56.072 56.100 -0.315 0.000 1.133 226 R CB 0.700 30.830 30.300 -0.283 0.000 1.020 226 R HN 0.313 nan 8.270 nan 0.000 0.475 227 S N 0.979 116.476 115.700 -0.339 0.000 2.524 227 S HA 0.057 4.530 4.470 0.006 0.000 0.227 227 S C 0.615 175.053 174.600 -0.269 0.000 1.304 227 S CA -0.705 57.329 58.200 -0.278 0.000 1.185 227 S CB 1.079 64.109 63.200 -0.284 0.000 1.104 227 S HN 0.710 nan 8.310 nan 0.000 0.475 228 E N 3.409 123.491 120.200 -0.196 0.000 2.147 228 E HA -0.229 4.124 4.350 0.006 0.000 0.199 228 E C 1.343 177.874 176.600 -0.115 0.000 1.005 228 E CA 2.377 58.693 56.400 -0.139 0.000 0.810 228 E CB -0.003 29.646 29.700 -0.084 0.000 0.736 228 E HN 0.859 nan 8.360 nan 0.000 0.460 229 E N -0.719 119.413 120.200 -0.114 0.000 2.112 229 E HA -0.112 4.241 4.350 0.006 0.000 0.190 229 E C 1.286 177.825 176.600 -0.102 0.000 0.979 229 E CA 1.234 57.581 56.400 -0.088 0.000 0.814 229 E CB 0.120 29.775 29.700 -0.075 0.000 0.762 229 E HN 0.309 nan 8.360 nan 0.000 0.460 230 D N 0.087 120.395 120.400 -0.154 0.000 2.380 230 D HA 0.006 4.649 4.640 0.006 0.000 0.212 230 D C -0.255 175.918 176.300 -0.212 0.000 1.021 230 D CA 0.244 54.144 54.000 -0.167 0.000 0.884 230 D CB 0.121 40.808 40.800 -0.189 0.000 1.001 230 D HN -0.040 nan 8.370 nan 0.000 0.506 231 D N 1.383 121.597 120.400 -0.310 0.000 2.417 231 D HA 0.051 4.695 4.640 0.006 0.000 0.250 231 D C 1.212 177.423 176.300 -0.148 0.000 1.166 231 D CA 0.408 54.156 54.000 -0.420 0.000 0.881 231 D CB 1.325 41.530 40.800 -0.992 0.000 1.164 231 D HN 0.159 nan 8.370 nan 0.000 0.467 232 Q N 1.633 121.426 119.800 -0.013 0.000 2.514 232 Q HA 0.188 4.531 4.340 0.006 0.000 0.208 232 Q C 0.030 176.276 176.000 0.410 0.000 0.938 232 Q CA 0.332 56.221 55.803 0.143 0.000 0.892 232 Q CB 0.694 29.417 28.738 -0.025 0.000 1.050 232 Q HN 0.589 nan 8.270 nan 0.000 0.595 233 F N -1.530 118.607 119.950 0.312 0.000 2.741 233 F HA 0.600 5.130 4.527 0.006 0.000 0.311 233 F C -1.665 174.281 175.800 0.244 0.000 1.149 233 F CA -1.428 56.700 58.000 0.214 0.000 0.930 233 F CB 0.942 39.990 39.000 0.079 0.000 1.312 233 F HN -0.222 nan 8.300 nan 0.000 0.450 234 I N 2.686 123.500 120.570 0.406 0.000 2.465 234 I HA 0.522 4.696 4.170 0.006 0.000 0.291 234 I C -0.999 175.317 176.117 0.330 0.000 1.014 234 I CA -0.784 60.731 61.300 0.358 0.000 1.093 234 I CB 2.146 40.270 38.000 0.207 0.000 1.267 234 I HN 0.516 nan 8.210 nan 0.000 0.431 235 I N 6.800 127.617 120.570 0.411 0.000 2.378 235 I HA 0.436 4.610 4.170 0.006 0.000 0.291 235 I C -0.736 175.615 176.117 0.391 0.000 0.992 235 I CA -0.494 61.012 61.300 0.343 0.000 1.154 235 I CB 1.470 39.712 38.000 0.404 0.000 1.315 235 I HN 0.266 nan 8.210 nan 0.000 0.448 236 L N 6.265 127.641 121.223 0.255 0.000 2.341 236 L HA 0.934 5.277 4.340 0.006 0.000 0.278 236 L C -0.232 176.778 176.870 0.235 0.000 1.005 236 L CA -0.484 54.526 54.840 0.285 0.000 0.818 236 L CB 1.836 43.975 42.059 0.134 0.000 1.259 236 L HN 0.744 nan 8.230 nan 0.000 0.418 237 A N 1.293 124.336 122.820 0.373 0.000 2.612 237 A HA 0.656 4.980 4.320 0.006 0.000 0.293 237 A C -0.526 177.259 177.584 0.335 0.000 1.075 237 A CA -0.706 51.436 52.037 0.175 0.000 0.680 237 A CB 1.063 19.937 19.000 -0.209 0.000 1.279 237 A HN 0.882 nan 8.150 nan 0.000 0.411 238 C N 0.313 119.715 119.300 0.169 0.000 2.553 238 C HA 0.596 5.060 4.460 0.006 0.000 0.345 238 C C 1.588 176.730 174.990 0.253 0.000 1.369 238 C CA 0.421 59.569 59.018 0.217 0.000 2.447 238 C CB 0.251 28.077 27.740 0.143 0.000 2.358 238 C HN 0.990 nan 8.230 nan 0.000 0.676 239 D N 0.471 121.033 120.400 0.270 0.000 2.265 239 D HA -0.042 4.601 4.640 0.006 0.000 0.208 239 D C 1.953 178.339 176.300 0.143 0.000 0.977 239 D CA 1.745 55.901 54.000 0.261 0.000 0.871 239 D CB -1.074 39.840 40.800 0.190 0.000 0.925 239 D HN 0.879 nan 8.370 nan 0.000 0.485 240 G N 0.490 109.341 108.800 0.085 0.000 2.450 240 G HA2 -0.195 3.769 3.960 0.006 0.000 0.220 240 G HA3 -0.195 3.769 3.960 0.006 0.000 0.220 240 G C 1.489 176.366 174.900 -0.039 0.000 1.130 240 G CA 0.896 46.020 45.100 0.039 0.000 0.760 240 G HN 0.258 nan 8.290 nan 0.000 0.557 241 I N -0.460 120.021 120.570 -0.149 0.000 2.260 241 I HA 0.038 4.212 4.170 0.006 0.000 0.237 241 I C 2.468 178.426 176.117 -0.266 0.000 1.075 241 I CA 0.319 61.425 61.300 -0.323 0.000 1.376 241 I CB -1.587 36.022 38.000 -0.653 0.000 1.107 241 I HN 0.322 nan 8.210 nan 0.000 0.420 242 W N 1.681 122.982 121.300 0.002 0.000 2.387 242 W HA -0.179 4.485 4.660 0.006 0.000 0.272 242 W C 2.063 178.567 176.519 -0.026 0.000 1.224 242 W CA 0.402 57.735 57.345 -0.019 0.000 1.210 242 W CB -0.739 28.708 29.460 -0.021 0.000 1.125 242 W HN 0.162 nan 8.180 nan 0.000 0.572 243 D N 0.003 120.497 120.400 0.156 0.000 2.182 243 D HA -0.159 4.484 4.640 0.006 0.000 0.201 243 D C 2.233 178.561 176.300 0.046 0.000 0.986 243 D CA 2.094 56.148 54.000 0.090 0.000 0.847 243 D CB -0.338 40.502 40.800 0.066 0.000 0.942 243 D HN 0.273 nan 8.370 nan 0.000 0.467 244 V N -3.795 116.129 119.914 0.017 0.000 3.604 244 V HA 0.345 4.468 4.120 0.006 0.000 0.277 244 V C 0.524 176.601 176.094 -0.028 0.000 1.399 244 V CA -0.174 62.118 62.300 -0.014 0.000 1.034 244 V CB 0.211 32.013 31.823 -0.035 0.000 0.824 244 V HN -0.119 nan 8.190 nan 0.000 0.439 245 M N 1.069 120.659 119.600 -0.016 0.000 2.464 245 M HA 0.736 5.219 4.480 0.006 0.000 0.308 245 M C 0.322 176.693 176.300 0.119 0.000 1.127 245 M CA -0.152 55.147 55.300 -0.002 0.000 0.913 245 M CB 2.166 34.718 32.600 -0.079 0.000 1.689 245 M HN 0.239 nan 8.290 nan 0.000 0.445 246 G N 0.685 109.542 108.800 0.095 0.000 2.522 246 G HA2 0.256 4.219 3.960 0.006 0.000 0.304 246 G HA3 0.256 4.219 3.960 0.006 0.000 0.304 246 G C 0.409 175.407 174.900 0.163 0.000 1.210 246 G CA -0.549 44.610 45.100 0.098 0.000 0.960 246 G HN 0.777 nan 8.290 nan 0.000 0.497 247 N N 0.030 118.739 118.700 0.015 0.000 2.025 247 N HA -0.134 4.609 4.740 0.006 0.000 0.194 247 N C 1.961 177.528 175.510 0.096 0.000 1.044 247 N CA 1.531 54.590 53.050 0.014 0.000 0.851 247 N CB -0.299 37.970 38.487 -0.364 0.000 1.036 247 N HN 0.623 nan 8.380 nan 0.000 0.422 248 E N 1.058 121.276 120.200 0.031 0.000 2.058 248 E HA -0.117 4.236 4.350 0.006 0.000 0.194 248 E C 1.910 178.573 176.600 0.105 0.000 0.997 248 E CA 1.028 57.466 56.400 0.063 0.000 0.801 248 E CB -0.068 29.650 29.700 0.030 0.000 0.746 248 E HN 0.433 nan 8.360 nan 0.000 0.450 249 E N -0.254 120.000 120.200 0.090 0.000 2.038 249 E HA -0.224 4.130 4.350 0.006 0.000 0.195 249 E C 2.026 178.719 176.600 0.156 0.000 1.000 249 E CA 1.133 57.590 56.400 0.095 0.000 0.803 249 E CB -0.187 29.541 29.700 0.047 0.000 0.750 249 E HN 0.122 nan 8.360 nan 0.000 0.448 250 L N 0.852 122.176 121.223 0.168 0.000 2.056 250 L HA -0.142 4.202 4.340 0.006 0.000 0.207 250 L C 2.394 179.432 176.870 0.280 0.000 1.078 250 L CA 1.486 56.448 54.840 0.203 0.000 0.749 250 L CB -0.716 41.422 42.059 0.131 0.000 0.901 250 L HN 0.255 nan 8.230 nan 0.000 0.433 251 C N -0.097 119.381 119.300 0.296 0.000 2.413 251 C HA -0.177 4.287 4.460 0.006 0.000 0.276 251 C C 2.460 177.646 174.990 0.327 0.000 1.248 251 C CA 1.264 60.499 59.018 0.362 0.000 1.742 251 C CB -0.994 26.900 27.740 0.257 0.000 2.017 251 C HN 0.615 nan 8.230 nan 0.000 0.481 252 D N -0.637 119.901 120.400 0.230 0.000 2.144 252 D HA -0.081 4.562 4.640 0.006 0.000 0.200 252 D C 1.764 178.177 176.300 0.189 0.000 0.978 252 D CA 0.976 55.088 54.000 0.187 0.000 0.833 252 D CB -0.557 40.329 40.800 0.143 0.000 0.961 252 D HN 0.549 nan 8.370 nan 0.000 0.470 253 F N 1.554 121.536 119.950 0.053 0.000 2.084 253 F HA -0.176 4.355 4.527 0.006 0.000 0.296 253 F C 2.206 177.990 175.800 -0.026 0.000 1.111 253 F CA 0.908 58.913 58.000 0.008 0.000 1.224 253 F CB -0.575 38.420 39.000 -0.009 0.000 0.991 253 F HN -0.231 nan 8.300 nan 0.000 0.471 254 V N 1.106 120.935 119.914 -0.141 0.000 2.287 254 V HA -0.342 3.782 4.120 0.006 0.000 0.248 254 V C 2.630 178.480 176.094 -0.406 0.000 1.053 254 V CA 2.316 64.384 62.300 -0.387 0.000 1.027 254 V CB -0.820 30.772 31.823 -0.384 0.000 0.646 254 V HN 0.315 nan 8.190 nan 0.000 0.447 255 R N 0.665 121.076 120.500 -0.148 0.000 2.115 255 R HA -0.250 4.093 4.340 0.006 0.000 0.239 255 R C 2.654 178.895 176.300 -0.098 0.000 1.133 255 R CA 2.357 58.448 56.100 -0.015 0.000 0.935 255 R CB -0.527 29.867 30.300 0.156 0.000 0.853 255 R HN 0.685 nan 8.270 nan 0.000 0.433 256 S N -0.036 115.595 115.700 -0.115 0.000 2.399 256 S HA -0.105 4.369 4.470 0.006 0.000 0.231 256 S C 1.868 176.342 174.600 -0.210 0.000 1.022 256 S CA 0.749 58.876 58.200 -0.122 0.000 0.983 256 S CB -0.197 62.964 63.200 -0.066 0.000 0.803 256 S HN 0.293 nan 8.310 nan 0.000 0.480 257 R N 1.014 121.291 120.500 -0.373 0.000 2.093 257 R HA 0.298 4.641 4.340 0.006 0.000 0.224 257 R C 2.358 178.509 176.300 -0.248 0.000 1.101 257 R CA 0.751 56.628 56.100 -0.372 0.000 0.979 257 R CB -1.274 28.688 30.300 -0.563 0.000 0.877 257 R HN 0.447 nan 8.270 nan 0.000 0.441 258 L N 1.048 122.122 121.223 -0.248 0.000 2.131 258 L HA -0.125 4.218 4.340 0.006 0.000 0.210 258 L C 1.644 178.448 176.870 -0.110 0.000 1.092 258 L CA 1.251 55.981 54.840 -0.183 0.000 0.759 258 L CB -0.294 41.646 42.059 -0.199 0.000 0.903 258 L HN 0.178 nan 8.230 nan 0.000 0.435 259 E N -0.992 119.153 120.200 -0.092 0.000 2.526 259 E HA -0.092 4.261 4.350 0.006 0.000 0.198 259 E C 1.430 177.995 176.600 -0.057 0.000 1.091 259 E CA 0.098 56.465 56.400 -0.056 0.000 0.880 259 E CB 0.323 30.000 29.700 -0.038 0.000 0.873 259 E HN 0.304 nan 8.360 nan 0.000 0.527 260 V N -0.477 119.391 119.914 -0.076 0.000 3.350 260 V HA 0.035 4.159 4.120 0.006 0.000 0.246 260 V C 0.348 176.403 176.094 -0.064 0.000 1.363 260 V CA 0.852 63.113 62.300 -0.066 0.000 1.162 260 V CB 1.417 33.196 31.823 -0.074 0.000 0.947 260 V HN 0.151 nan 8.190 nan 0.000 0.454 261 T N -0.991 113.514 114.554 -0.082 0.000 2.909 261 T HA 0.394 4.747 4.350 0.006 0.000 0.299 261 T C -0.207 174.444 174.700 -0.082 0.000 1.073 261 T CA -0.089 61.966 62.100 -0.075 0.000 0.999 261 T CB 1.954 70.774 68.868 -0.080 0.000 1.098 261 T HN 0.264 nan 8.240 nan 0.000 0.477 262 D N -0.924 119.436 120.400 -0.068 0.000 2.339 262 D HA 0.033 4.677 4.640 0.006 0.000 0.217 262 D C 0.078 176.330 176.300 -0.080 0.000 1.050 262 D CA -0.200 53.758 54.000 -0.070 0.000 0.856 262 D CB 0.028 40.797 40.800 -0.052 0.000 0.922 262 D HN 0.474 nan 8.370 nan 0.000 0.518 263 D N 1.015 121.367 120.400 -0.081 0.000 2.402 263 D HA 0.048 4.692 4.640 0.006 0.000 0.235 263 D C 1.225 177.466 176.300 -0.098 0.000 1.226 263 D CA -0.206 53.745 54.000 -0.083 0.000 0.918 263 D CB 0.506 41.265 40.800 -0.068 0.000 1.043 263 D HN 0.104 nan 8.370 nan 0.000 0.506 264 L N 2.634 123.791 121.223 -0.110 0.000 2.156 264 L HA -0.044 4.299 4.340 0.006 0.000 0.208 264 L C 2.057 178.864 176.870 -0.106 0.000 1.095 264 L CA 0.604 55.371 54.840 -0.122 0.000 0.770 264 L CB -0.168 41.813 42.059 -0.130 0.000 0.914 264 L HN 0.395 nan 8.230 nan 0.000 0.439 265 E N 0.647 120.791 120.200 -0.094 0.000 2.077 265 E HA -0.267 4.087 4.350 0.006 0.000 0.193 265 E C 2.101 178.662 176.600 -0.065 0.000 0.989 265 E CA 1.141 57.498 56.400 -0.072 0.000 0.800 265 E CB -0.023 29.639 29.700 -0.063 0.000 0.746 265 E HN 0.353 nan 8.360 nan 0.000 0.452 266 K N 1.011 121.370 120.400 -0.068 0.000 2.097 266 K HA -0.123 4.200 4.320 0.006 0.000 0.205 266 K C 2.066 178.624 176.600 -0.071 0.000 1.050 266 K CA 0.907 57.159 56.287 -0.060 0.000 0.938 266 K CB 0.126 32.592 32.500 -0.058 0.000 0.718 266 K HN -0.050 nan 8.250 nan 0.000 0.442 267 V N 0.784 120.635 119.914 -0.104 0.000 2.343 267 V HA -0.309 3.814 4.120 0.006 0.000 0.247 267 V C 2.417 178.450 176.094 -0.101 0.000 1.051 267 V CA 1.654 63.869 62.300 -0.142 0.000 1.036 267 V CB -0.478 31.223 31.823 -0.203 0.000 0.654 267 V HN 0.509 nan 8.190 nan 0.000 0.451 268 C N 0.294 119.542 119.300 -0.086 0.000 2.435 268 C HA -0.085 4.379 4.460 0.006 0.000 0.279 268 C C 2.675 177.640 174.990 -0.041 0.000 1.321 268 C CA 0.707 59.687 59.018 -0.064 0.000 1.752 268 C CB -1.437 26.265 27.740 -0.065 0.000 1.959 268 C HN 0.614 nan 8.230 nan 0.000 0.500 269 N N 1.095 119.774 118.700 -0.036 0.000 2.166 269 N HA -0.107 4.636 4.740 0.006 0.000 0.186 269 N C 1.640 177.147 175.510 -0.006 0.000 1.019 269 N CA 1.229 54.264 53.050 -0.025 0.000 0.856 269 N CB -0.419 38.055 38.487 -0.022 0.000 0.993 269 N HN 0.636 nan 8.380 nan 0.000 0.426 270 E N 0.095 120.310 120.200 0.024 0.000 2.106 270 E HA -0.058 4.295 4.350 0.006 0.000 0.192 270 E C 1.950 178.659 176.600 0.183 0.000 0.984 270 E CA 0.617 57.084 56.400 0.111 0.000 0.806 270 E CB 0.096 29.868 29.700 0.119 0.000 0.750 270 E HN 0.056 nan 8.360 nan 0.000 0.458 271 V N 0.955 120.968 119.914 0.164 0.000 2.261 271 V HA -0.243 3.881 4.120 0.006 0.000 0.246 271 V C 2.350 178.419 176.094 -0.043 0.000 1.047 271 V CA 1.394 63.773 62.300 0.132 0.000 1.015 271 V CB -0.454 31.395 31.823 0.044 0.000 0.642 271 V HN 0.134 nan 8.190 nan 0.000 0.446 272 V N 0.325 120.200 119.914 -0.066 0.000 2.332 272 V HA -0.290 3.834 4.120 0.006 0.000 0.248 272 V C 2.287 178.273 176.094 -0.180 0.000 1.055 272 V CA 2.349 64.582 62.300 -0.112 0.000 1.038 272 V CB -0.683 31.090 31.823 -0.083 0.000 0.651 272 V HN 0.584 nan 8.190 nan 0.000 0.450 273 D N -0.541 119.746 120.400 -0.187 0.000 2.123 273 D HA -0.111 4.533 4.640 0.006 0.000 0.200 273 D C 2.300 178.333 176.300 -0.444 0.000 0.976 273 D CA 1.672 55.438 54.000 -0.389 0.000 0.831 273 D CB -0.468 40.218 40.800 -0.191 0.000 0.974 273 D HN 0.370 nan 8.370 nan 0.000 0.469 274 T N 0.021 114.471 114.554 -0.172 0.000 2.759 274 T HA -0.160 4.194 4.350 0.006 0.000 0.269 274 T C 2.180 176.780 174.700 -0.166 0.000 1.042 274 T CA 0.878 62.895 62.100 -0.139 0.000 1.140 274 T CB -0.397 68.295 68.868 -0.293 0.000 0.864 274 T HN 0.231 nan 8.240 nan 0.000 0.455 275 C N 0.755 119.938 119.300 -0.196 0.000 2.486 275 C HA 0.175 4.639 4.460 0.006 0.000 0.279 275 C C 2.629 177.547 174.990 -0.121 0.000 1.302 275 C CA -0.142 58.784 59.018 -0.153 0.000 1.720 275 C CB -1.183 26.464 27.740 -0.156 0.000 2.030 275 C HN 0.501 nan 8.230 nan 0.000 0.490 276 L N 0.387 121.485 121.223 -0.209 0.000 2.042 276 L HA -0.160 4.184 4.340 0.006 0.000 0.210 276 L C 2.154 178.998 176.870 -0.044 0.000 1.076 276 L CA 2.342 57.083 54.840 -0.165 0.000 0.749 276 L CB -0.978 40.862 42.059 -0.365 0.000 0.893 276 L HN 0.356 nan 8.230 nan 0.000 0.432 277 Y N 0.106 120.412 120.300 0.011 0.000 2.561 277 Y HA -0.064 4.490 4.550 0.006 0.000 0.291 277 Y C 2.389 178.276 175.900 -0.021 0.000 1.141 277 Y CA 0.387 58.488 58.100 0.002 0.000 1.303 277 Y CB -0.544 37.904 38.460 -0.020 0.000 1.015 277 Y HN 0.191 nan 8.280 nan 0.000 0.547 278 K N -0.773 119.671 120.400 0.072 0.000 2.444 278 K HA 0.226 4.549 4.320 0.006 0.000 0.193 278 K C 1.310 177.917 176.600 0.010 0.000 1.024 278 K CA 0.653 56.950 56.287 0.016 0.000 1.077 278 K CB 0.127 32.604 32.500 -0.039 0.000 0.833 278 K HN 0.390 nan 8.250 nan 0.000 0.517 279 G N 0.492 109.312 108.800 0.035 0.000 2.229 279 G HA2 -0.219 3.745 3.960 0.006 0.000 0.189 279 G HA3 -0.219 3.745 3.960 0.006 0.000 0.189 279 G C 0.059 174.957 174.900 -0.003 0.000 1.000 279 G CA -0.107 44.995 45.100 0.004 0.000 0.663 279 G HN 0.220 nan 8.290 nan 0.000 0.493 280 S N 0.262 115.977 115.700 0.025 0.000 2.537 280 S HA 0.455 4.929 4.470 0.006 0.000 0.286 280 S C 1.330 176.008 174.600 0.129 0.000 1.299 280 S CA 0.476 58.703 58.200 0.045 0.000 1.067 280 S CB 0.421 63.632 63.200 0.019 0.000 0.864 280 S HN 0.440 nan 8.310 nan 0.000 0.494 281 R N 2.117 122.695 120.500 0.131 0.000 2.565 281 R HA 0.222 4.566 4.340 0.006 0.000 0.347 281 R C -0.561 175.956 176.300 0.362 0.000 1.010 281 R CA -0.385 55.856 56.100 0.235 0.000 1.126 281 R CB 0.416 30.646 30.300 -0.116 0.000 1.331 281 R HN 0.548 nan 8.270 nan 0.000 0.552 282 D N 0.637 121.178 120.400 0.235 0.000 2.387 282 D HA 0.131 4.775 4.640 0.006 0.000 0.255 282 D C -0.448 175.947 176.300 0.157 0.000 1.081 282 D CA -0.586 53.531 54.000 0.195 0.000 0.994 282 D CB 0.831 41.713 40.800 0.136 0.000 1.127 282 D HN -0.061 nan 8.370 nan 0.000 0.513 283 N N 0.446 119.222 118.700 0.126 0.000 2.345 283 N HA 0.127 4.870 4.740 0.006 0.000 0.243 283 N C -0.325 175.226 175.510 0.069 0.000 1.246 283 N CA 0.484 53.588 53.050 0.090 0.000 0.863 283 N CB 0.559 39.095 38.487 0.081 0.000 1.096 283 N HN 0.307 nan 8.380 nan 0.000 0.446 284 M N 1.044 120.670 119.600 0.044 0.000 2.393 284 M HA 0.340 4.823 4.480 0.006 0.000 0.299 284 M C -1.189 175.122 176.300 0.018 0.000 1.103 284 M CA -0.507 54.801 55.300 0.013 0.000 0.910 284 M CB 2.188 34.772 32.600 -0.026 0.000 1.659 284 M HN 0.367 nan 8.290 nan 0.000 0.445 285 S N 1.824 117.532 115.700 0.013 0.000 2.619 285 S HA 0.698 5.172 4.470 0.006 0.000 0.280 285 S C -1.096 173.494 174.600 -0.017 0.000 1.150 285 S CA -0.765 57.449 58.200 0.023 0.000 0.978 285 S CB 2.073 65.328 63.200 0.091 0.000 1.041 285 S HN 0.447 nan 8.310 nan 0.000 0.485 286 V N 4.233 124.120 119.914 -0.045 0.000 2.588 286 V HA 0.589 4.713 4.120 0.006 0.000 0.304 286 V C -0.628 175.431 176.094 -0.058 0.000 1.042 286 V CA -0.639 61.625 62.300 -0.060 0.000 0.877 286 V CB 1.628 33.397 31.823 -0.090 0.000 0.996 286 V HN 0.818 nan 8.190 nan 0.000 0.425 287 I N 4.984 125.531 120.570 -0.039 0.000 2.404 287 I HA 0.490 4.664 4.170 0.006 0.000 0.293 287 I C -0.690 175.388 176.117 -0.065 0.000 0.992 287 I CA -0.534 60.730 61.300 -0.060 0.000 1.149 287 I CB 1.935 39.887 38.000 -0.080 0.000 1.315 287 I HN 0.355 nan 8.210 nan 0.000 0.446 288 L N 7.430 128.602 121.223 -0.086 0.000 2.343 288 L HA 0.583 4.927 4.340 0.006 0.000 0.278 288 L C -1.224 175.551 176.870 -0.159 0.000 0.996 288 L CA -0.647 54.134 54.840 -0.098 0.000 0.831 288 L CB 1.490 43.475 42.059 -0.123 0.000 1.232 288 L HN 0.539 nan 8.230 nan 0.000 0.413 289 I N 4.173 124.607 120.570 -0.227 0.000 2.389 289 I HA 0.324 4.497 4.170 0.006 0.000 0.288 289 I C -0.353 175.604 176.117 -0.267 0.000 0.999 289 I CA -0.105 60.969 61.300 -0.377 0.000 1.129 289 I CB 1.594 39.147 38.000 -0.745 0.000 1.288 289 I HN 0.458 nan 8.210 nan 0.000 0.444 290 C N 5.823 124.989 119.300 -0.224 0.000 2.355 290 C HA 0.602 5.066 4.460 0.006 0.000 0.332 290 C C 0.071 174.952 174.990 -0.181 0.000 1.255 290 C CA -0.574 58.391 59.018 -0.087 0.000 1.792 290 C CB 0.246 27.980 27.740 -0.010 0.000 2.300 290 C HN 0.491 nan 8.230 nan 0.000 0.515 291 F N 2.791 122.784 119.950 0.071 0.000 2.380 291 F HA 0.380 4.910 4.527 0.005 0.000 0.321 291 F C -1.134 174.687 175.800 0.035 0.000 1.103 291 F CA -1.834 56.190 58.000 0.040 0.000 1.067 291 F CB 0.153 39.165 39.000 0.019 0.000 1.265 291 F HN 0.399 nan 8.300 nan 0.000 0.517 292 P HA -0.165 nan 4.420 nan 0.000 0.217 292 P C -0.127 177.234 177.300 0.101 0.000 1.148 292 P CA 1.646 64.818 63.100 0.121 0.000 0.828 292 P CB 0.018 31.773 31.700 0.092 0.000 0.783 293 N N -0.781 117.985 118.700 0.110 0.000 2.378 293 N HA 0.290 5.034 4.740 0.006 0.000 0.243 293 N C 0.021 175.597 175.510 0.109 0.000 1.137 293 N CA -0.490 52.605 53.050 0.075 0.000 0.862 293 N CB 0.027 38.530 38.487 0.027 0.000 1.116 293 N HN 0.093 nan 8.380 nan 0.000 0.499 294 A N 1.441 124.354 122.820 0.155 0.000 2.406 294 A HA 0.287 4.610 4.320 0.006 0.000 0.243 294 A C -2.000 175.666 177.584 0.137 0.000 1.082 294 A CA -0.963 51.196 52.037 0.203 0.000 0.786 294 A CB -0.067 19.053 19.000 0.201 0.000 1.029 294 A HN 0.083 nan 8.150 nan 0.000 0.495 295 P HA 0.045 nan 4.420 nan 0.000 0.263 295 P C -0.464 176.857 177.300 0.036 0.000 1.175 295 P CA 0.468 63.621 63.100 0.088 0.000 0.761 295 P CB 0.322 32.077 31.700 0.092 0.000 0.794 296 K N 1.682 122.094 120.400 0.020 0.000 2.118 296 K HA 0.342 4.666 4.320 0.006 0.000 0.254 296 K C -0.452 176.142 176.600 -0.011 0.000 0.961 296 K CA -1.038 55.251 56.287 0.004 0.000 0.876 296 K CB 1.391 33.895 32.500 0.008 0.000 1.077 296 K HN 0.125 nan 8.250 nan 0.000 0.440 297 V N 1.962 121.864 119.914 -0.020 0.000 2.557 297 V HA -0.052 4.072 4.120 0.006 0.000 0.301 297 V C 0.759 176.843 176.094 -0.017 0.000 1.026 297 V CA 0.360 62.645 62.300 -0.026 0.000 1.137 297 V CB 0.687 32.493 31.823 -0.028 0.000 0.917 297 V HN 0.750 nan 8.190 nan 0.000 0.484 298 S N 6.443 122.132 115.700 -0.018 0.000 2.449 298 S HA 0.516 4.990 4.470 0.006 0.000 0.310 298 S C -1.515 173.077 174.600 -0.013 0.000 1.096 298 S CA -1.559 56.633 58.200 -0.012 0.000 1.095 298 S CB 1.981 65.175 63.200 -0.010 0.000 1.007 298 S HN 0.494 nan 8.310 nan 0.000 0.474 299 P HA -0.115 nan 4.420 nan 0.000 0.215 299 P C 1.243 178.537 177.300 -0.009 0.000 1.157 299 P CA 1.078 64.172 63.100 -0.009 0.000 0.874 299 P CB 0.177 31.873 31.700 -0.007 0.000 0.790 300 E N -0.288 119.908 120.200 -0.008 0.000 2.031 300 E HA -0.161 4.192 4.350 0.006 0.000 0.193 300 E C 2.077 178.671 176.600 -0.010 0.000 0.994 300 E CA 1.572 57.968 56.400 -0.008 0.000 0.800 300 E CB -1.216 28.480 29.700 -0.006 0.000 0.752 300 E HN 0.046 nan 8.360 nan 0.000 0.447 301 A N 0.054 122.866 122.820 -0.012 0.000 1.903 301 A HA -0.231 4.092 4.320 0.006 0.000 0.219 301 A C 2.518 180.092 177.584 -0.017 0.000 1.191 301 A CA 2.023 54.051 52.037 -0.016 0.000 0.638 301 A CB -0.995 17.992 19.000 -0.021 0.000 0.823 301 A HN 0.203 nan 8.150 nan 0.000 0.451 302 V N 0.097 120.001 119.914 -0.017 0.000 2.295 302 V HA -0.295 3.828 4.120 0.006 0.000 0.246 302 V C 2.487 178.575 176.094 -0.009 0.000 1.049 302 V CA 2.367 64.657 62.300 -0.016 0.000 1.024 302 V CB -0.718 31.096 31.823 -0.016 0.000 0.648 302 V HN 0.538 nan 8.190 nan 0.000 0.447 303 K N 0.127 120.523 120.400 -0.007 0.000 2.032 303 K HA -0.220 4.103 4.320 0.006 0.000 0.209 303 K C 2.243 178.842 176.600 -0.003 0.000 1.048 303 K CA 1.619 57.904 56.287 -0.004 0.000 0.927 303 K CB -0.288 32.210 32.500 -0.004 0.000 0.712 303 K HN 0.449 nan 8.250 nan 0.000 0.441 304 K N 0.768 121.164 120.400 -0.007 0.000 2.103 304 K HA -0.226 4.098 4.320 0.006 0.000 0.207 304 K C 2.179 178.776 176.600 -0.005 0.000 1.048 304 K CA 1.589 57.870 56.287 -0.010 0.000 0.930 304 K CB -0.061 32.431 32.500 -0.014 0.000 0.716 304 K HN 0.271 nan 8.250 nan 0.000 0.444 305 E N 0.997 121.195 120.200 -0.002 0.000 2.072 305 E HA -0.142 4.212 4.350 0.006 0.000 0.190 305 E C 1.965 178.574 176.600 0.015 0.000 0.982 305 E CA 1.011 57.414 56.400 0.005 0.000 0.803 305 E CB -0.054 29.645 29.700 -0.002 0.000 0.755 305 E HN 0.265 nan 8.360 nan 0.000 0.453 306 A N 1.013 123.840 122.820 0.011 0.000 1.892 306 A HA -0.289 4.034 4.320 0.006 0.000 0.218 306 A C 2.010 179.612 177.584 0.030 0.000 1.188 306 A CA 2.010 54.058 52.037 0.017 0.000 0.631 306 A CB -0.724 18.282 19.000 0.011 0.000 0.822 306 A HN 0.411 nan 8.150 nan 0.000 0.447 307 E N -0.887 119.329 120.200 0.026 0.000 2.051 307 E HA -0.184 4.170 4.350 0.006 0.000 0.192 307 E C 1.962 178.601 176.600 0.064 0.000 0.991 307 E CA 1.219 57.642 56.400 0.038 0.000 0.799 307 E CB -0.285 29.424 29.700 0.015 0.000 0.748 307 E HN 0.487 nan 8.360 nan 0.000 0.449 308 L N 1.574 122.819 121.223 0.036 0.000 2.042 308 L HA -0.205 4.139 4.340 0.006 0.000 0.210 308 L C 1.408 178.345 176.870 0.113 0.000 1.076 308 L CA 1.934 56.805 54.840 0.052 0.000 0.749 308 L CB -0.306 41.764 42.059 0.018 0.000 0.893 308 L HN -0.015 nan 8.230 nan 0.000 0.432 309 D N -0.622 119.825 120.400 0.078 0.000 2.117 309 D HA -0.190 4.453 4.640 0.006 0.000 0.198 309 D C 2.145 178.491 176.300 0.077 0.000 0.982 309 D CA 1.200 55.242 54.000 0.070 0.000 0.828 309 D CB -0.053 40.774 40.800 0.044 0.000 0.967 309 D HN 0.199 nan 8.370 nan 0.000 0.464 310 K N -0.146 120.301 120.400 0.079 0.000 2.057 310 K HA -0.179 4.145 4.320 0.006 0.000 0.207 310 K C 2.127 178.779 176.600 0.086 0.000 1.049 310 K CA 1.041 57.368 56.287 0.067 0.000 0.931 310 K CB -0.781 31.756 32.500 0.061 0.000 0.714 310 K HN 0.205 nan 8.250 nan 0.000 0.440 311 Y N 0.641 120.943 120.300 0.003 0.000 2.181 311 Y HA -0.121 4.433 4.550 0.006 0.000 0.288 311 Y C 1.647 177.551 175.900 0.005 0.000 1.146 311 Y CA 1.791 59.893 58.100 0.004 0.000 1.164 311 Y CB -0.092 38.371 38.460 0.005 0.000 0.982 311 Y HN 0.019 nan 8.280 nan 0.000 0.515 312 L N -0.089 121.246 121.223 0.187 0.000 2.083 312 L HA -0.220 4.124 4.340 0.006 0.000 0.209 312 L C 2.235 179.102 176.870 -0.005 0.000 1.083 312 L CA 1.733 56.628 54.840 0.092 0.000 0.752 312 L CB -0.498 41.629 42.059 0.113 0.000 0.899 312 L HN 0.298 nan 8.230 nan 0.000 0.433 313 E N -0.857 119.342 120.200 -0.002 0.000 2.110 313 E HA -0.210 4.143 4.350 0.006 0.000 0.193 313 E C 2.281 178.844 176.600 -0.061 0.000 0.988 313 E CA 1.528 57.914 56.400 -0.022 0.000 0.804 313 E CB -0.119 29.576 29.700 -0.009 0.000 0.745 313 E HN 0.508 nan 8.360 nan 0.000 0.458 314 C N 0.408 119.644 119.300 -0.107 0.000 2.457 314 C HA 0.046 4.510 4.460 0.006 0.000 0.278 314 C C 2.413 177.297 174.990 -0.176 0.000 1.309 314 C CA -0.016 58.918 59.018 -0.140 0.000 1.735 314 C CB -0.624 27.017 27.740 -0.166 0.000 1.992 314 C HN 0.358 nan 8.230 nan 0.000 0.493 315 R N 0.707 121.060 120.500 -0.245 0.000 2.096 315 R HA -0.076 4.268 4.340 0.006 0.000 0.235 315 R C 2.119 178.365 176.300 -0.091 0.000 1.127 315 R CA 1.034 57.010 56.100 -0.206 0.000 0.968 315 R CB -1.004 29.161 30.300 -0.226 0.000 0.861 315 R HN 0.426 nan 8.270 nan 0.000 0.440 316 V N 1.260 121.140 119.914 -0.056 0.000 2.295 316 V HA -0.249 3.875 4.120 0.006 0.000 0.246 316 V C 2.509 178.589 176.094 -0.024 0.000 1.049 316 V CA 2.093 64.390 62.300 -0.005 0.000 1.024 316 V CB -0.470 31.369 31.823 0.026 0.000 0.648 316 V HN 0.420 nan 8.190 nan 0.000 0.447 317 E N -0.199 119.970 120.200 -0.051 0.000 2.051 317 E HA -0.246 4.108 4.350 0.006 0.000 0.192 317 E C 2.197 178.763 176.600 -0.056 0.000 0.991 317 E CA 1.352 57.714 56.400 -0.062 0.000 0.799 317 E CB -0.104 29.556 29.700 -0.066 0.000 0.748 317 E HN 0.554 nan 8.360 nan 0.000 0.449 318 E N 0.404 120.567 120.200 -0.062 0.000 2.153 318 E HA -0.178 4.176 4.350 0.006 0.000 0.194 318 E C 2.210 178.787 176.600 -0.037 0.000 0.988 318 E CA 0.853 57.221 56.400 -0.054 0.000 0.811 318 E CB -0.135 29.523 29.700 -0.070 0.000 0.746 318 E HN 0.466 nan 8.360 nan 0.000 0.466 319 I N 0.860 121.412 120.570 -0.029 0.000 2.202 319 I HA -0.224 3.949 4.170 0.006 0.000 0.242 319 I C 2.238 178.354 176.117 -0.001 0.000 1.091 319 I CA 0.712 62.008 61.300 -0.006 0.000 1.368 319 I CB -0.155 37.853 38.000 0.014 0.000 1.058 319 I HN 0.005 nan 8.210 nan 0.000 0.410 320 I N 0.689 121.253 120.570 -0.010 0.000 3.055 320 I HA -0.261 3.913 4.170 0.006 0.000 0.277 320 I C 0.499 176.598 176.117 -0.031 0.000 1.306 320 I CA 0.811 62.095 61.300 -0.026 0.000 1.426 320 I CB -0.513 37.443 38.000 -0.073 0.000 1.081 320 I HN 0.308 nan 8.210 nan 0.000 0.502 327 V N 2.907 122.812 119.914 -0.016 0.000 4.959 327 V HA -0.107 4.016 4.120 0.006 0.000 0.370 327 V C -1.806 174.299 176.094 0.019 0.000 0.656 327 V CA -0.072 62.225 62.300 -0.005 0.000 1.480 327 V CB -1.543 30.272 31.823 -0.014 0.000 1.789 327 V HN 0.718 nan 8.190 nan 0.000 0.474 328 P HA 0.456 nan 4.420 nan 0.000 0.277 328 P C -0.358 177.044 177.300 0.169 0.000 1.240 328 P CA -0.219 62.903 63.100 0.036 0.000 0.798 328 P CB 0.792 32.530 31.700 0.064 0.000 0.979 329 D N 1.314 121.785 120.400 0.117 0.000 2.377 329 D HA -0.032 4.611 4.640 0.006 0.000 0.245 329 D C 1.221 177.482 176.300 -0.064 0.000 1.196 329 D CA -0.651 53.417 54.000 0.114 0.000 0.962 329 D CB 0.352 41.191 40.800 0.065 0.000 1.127 329 D HN 0.097 nan 8.370 nan 0.000 0.471 330 L N 1.106 122.006 121.223 -0.538 0.000 2.043 330 L HA -0.204 4.139 4.340 0.006 0.000 0.212 330 L C 2.117 178.835 176.870 -0.254 0.000 1.075 330 L CA 1.538 55.971 54.840 -0.678 0.000 0.752 330 L CB -0.480 41.096 42.059 -0.804 0.000 0.891 330 L HN 0.445 nan 8.230 nan 0.000 0.432 331 V N -0.929 118.898 119.914 -0.145 0.000 2.392 331 V HA -0.344 3.780 4.120 0.006 0.000 0.249 331 V C 2.351 178.383 176.094 -0.104 0.000 1.059 331 V CA 2.162 64.401 62.300 -0.102 0.000 1.051 331 V CB -0.950 30.834 31.823 -0.064 0.000 0.658 331 V HN 0.571 nan 8.190 nan 0.000 0.455 332 H N -1.112 117.921 119.070 -0.062 0.000 2.436 332 H HA -0.002 4.558 4.556 0.006 0.000 0.294 332 H C 2.096 177.413 175.328 -0.018 0.000 1.048 332 H CA 1.366 57.398 56.048 -0.027 0.000 1.353 332 H CB -0.015 29.745 29.762 -0.003 0.000 1.414 332 H HN 0.225 nan 8.280 nan 0.000 0.536 333 V N 0.231 120.195 119.914 0.084 0.000 2.358 333 V HA -0.248 3.876 4.120 0.006 0.000 0.246 333 V C 2.263 178.361 176.094 0.006 0.000 1.047 333 V CA 1.307 63.642 62.300 0.060 0.000 1.035 333 V CB -0.340 31.538 31.823 0.091 0.000 0.658 333 V HN 0.420 nan 8.190 nan 0.000 0.452 334 M N -0.244 119.330 119.600 -0.043 0.000 2.080 334 M HA -0.204 4.280 4.480 0.006 0.000 0.260 334 M C 2.316 178.587 176.300 -0.048 0.000 1.068 334 M CA 1.854 57.118 55.300 -0.060 0.000 1.109 334 M CB -1.316 31.224 32.600 -0.100 0.000 1.342 334 M HN 0.306 nan 8.290 nan 0.000 0.405 335 R N -0.256 120.205 120.500 -0.066 0.000 2.083 335 R HA -0.150 4.194 4.340 0.006 0.000 0.237 335 R C 2.026 178.310 176.300 -0.025 0.000 1.137 335 R CA 2.312 58.371 56.100 -0.068 0.000 0.951 335 R CB -0.261 29.959 30.300 -0.134 0.000 0.851 335 R HN 0.340 nan 8.270 nan 0.000 0.434 336 T N 1.380 115.935 114.554 0.002 0.000 2.708 336 T HA -0.109 4.244 4.350 0.006 0.000 0.266 336 T C 1.831 176.541 174.700 0.016 0.000 1.037 336 T CA 1.420 63.531 62.100 0.019 0.000 1.146 336 T CB -0.168 68.721 68.868 0.036 0.000 0.865 336 T HN 0.168 nan 8.240 nan 0.000 0.435 337 L N 0.750 121.981 121.223 0.015 0.000 2.042 337 L HA -0.123 4.220 4.340 0.006 0.000 0.210 337 L C 3.051 179.935 176.870 0.022 0.000 1.076 337 L CA 1.283 56.137 54.840 0.024 0.000 0.749 337 L CB -0.669 41.403 42.059 0.022 0.000 0.893 337 L HN 0.259 nan 8.230 nan 0.000 0.432 338 A N -0.042 122.780 122.820 0.003 0.000 1.902 338 A HA -0.229 4.094 4.320 0.006 0.000 0.217 338 A C 2.472 180.058 177.584 0.004 0.000 1.181 338 A CA 1.991 54.027 52.037 -0.001 0.000 0.623 338 A CB -0.755 18.235 19.000 -0.018 0.000 0.818 338 A HN 0.524 nan 8.150 nan 0.000 0.443 339 S N -0.330 115.372 115.700 0.003 0.000 2.507 339 S HA -0.087 4.387 4.470 0.006 0.000 0.235 339 S C 1.307 175.917 174.600 0.016 0.000 0.988 339 S CA 1.193 59.396 58.200 0.006 0.000 0.944 339 S CB -0.382 62.820 63.200 0.004 0.000 0.762 339 S HN 0.662 nan 8.310 nan 0.000 0.526 340 E N 1.185 121.401 120.200 0.026 0.000 2.482 340 E HA 0.072 4.426 4.350 0.006 0.000 0.196 340 E C -0.352 176.272 176.600 0.040 0.000 1.047 340 E CA -0.177 56.247 56.400 0.040 0.000 0.869 340 E CB -0.157 29.580 29.700 0.062 0.000 0.836 340 E HN 0.443 nan 8.360 nan 0.000 0.520 341 N N 1.144 119.861 118.700 0.027 0.000 2.669 341 N HA -0.212 4.532 4.740 0.006 0.000 0.266 341 N C -0.838 174.684 175.510 0.020 0.000 1.024 341 N CA 0.826 53.888 53.050 0.019 0.000 0.766 341 N CB -1.348 37.146 38.487 0.012 0.000 0.898 341 N HN 0.248 nan 8.380 nan 0.000 0.548 342 I N 1.493 122.080 120.570 0.029 0.000 2.556 342 I HA 0.114 4.287 4.170 0.006 0.000 0.284 342 I C -1.170 174.932 176.117 -0.025 0.000 1.114 342 I CA -1.145 60.164 61.300 0.016 0.000 1.418 342 I CB 0.406 38.442 38.000 0.061 0.000 1.394 342 I HN 0.091 nan 8.210 nan 0.000 0.552 343 P HA 0.228 nan 4.420 nan 0.000 0.278 343 P C -0.168 177.087 177.300 -0.075 0.000 1.258 343 P CA -0.353 62.710 63.100 -0.061 0.000 0.811 343 P CB 1.213 32.873 31.700 -0.067 0.000 1.063 344 S N -2.279 113.393 115.700 -0.045 0.000 3.482 344 S HA -0.131 4.342 4.470 0.006 0.000 0.294 344 S C 0.441 175.033 174.600 -0.015 0.000 1.244 344 S CA 0.398 58.576 58.200 -0.037 0.000 0.911 344 S CB -2.424 60.736 63.200 -0.066 0.000 1.070 344 S HN 0.409 nan 8.310 nan 0.000 0.614 345 L N 1.358 122.582 121.223 0.000 0.000 2.452 345 L HA 0.351 4.695 4.340 0.006 0.000 0.267 345 L C -1.754 175.150 176.870 0.056 0.000 1.188 345 L CA -1.972 52.885 54.840 0.028 0.000 0.821 345 L CB -0.157 41.918 42.059 0.026 0.000 1.102 345 L HN -0.072 nan 8.230 nan 0.000 0.470 346 P HA 0.044 nan 4.420 nan 0.000 0.266 346 P C -2.444 174.953 177.300 0.163 0.000 1.195 346 P CA -0.767 62.430 63.100 0.161 0.000 0.768 346 P CB -0.210 31.677 31.700 0.312 0.000 0.838 347 P HA -0.010 nan 4.420 nan 0.000 0.268 347 P C 1.051 178.455 177.300 0.174 0.000 1.204 347 P CA 0.850 64.028 63.100 0.130 0.000 0.768 347 P CB 0.455 32.222 31.700 0.111 0.000 0.842 348 G N 3.214 112.058 108.800 0.073 0.000 2.779 348 G HA2 -0.363 3.601 3.960 0.006 0.000 0.230 348 G HA3 -0.363 3.601 3.960 0.006 0.000 0.230 348 G C 1.361 176.161 174.900 -0.167 0.000 1.243 348 G CA 0.597 45.698 45.100 0.002 0.000 0.769 348 G HN 0.732 nan 8.290 nan 0.000 0.516 349 G N 0.444 109.078 108.800 -0.276 0.000 2.422 349 G HA2 0.237 4.201 3.960 0.006 0.000 0.218 349 G HA3 0.237 4.201 3.960 0.006 0.000 0.218 349 G C 0.793 175.567 174.900 -0.210 0.000 1.140 349 G CA 1.745 46.507 45.100 -0.563 0.000 0.775 349 G HN 1.144 nan 8.290 nan 0.000 0.545 350 E N -0.859 119.299 120.200 -0.071 0.000 3.675 350 E HA -0.278 4.076 4.350 0.006 0.000 0.252 350 E C 1.530 178.125 176.600 -0.009 0.000 1.502 350 E CA 0.838 57.222 56.400 -0.026 0.000 2.293 350 E CB -1.453 28.226 29.700 -0.035 0.000 2.078 350 E HN 0.171 nan 8.360 nan 0.000 0.461 351 L N 0.538 121.757 121.223 -0.006 0.000 2.079 351 L HA -0.237 4.106 4.340 0.006 0.000 0.210 351 L C 2.639 179.509 176.870 -0.000 0.000 1.081 351 L CA 1.925 56.766 54.840 0.001 0.000 0.752 351 L CB -0.569 41.487 42.059 -0.006 0.000 0.896 351 L HN 0.659 nan 8.230 nan 0.000 0.433 352 A N -0.189 122.628 122.820 -0.005 0.000 1.940 352 A HA -0.238 4.085 4.320 0.006 0.000 0.219 352 A C 2.347 179.981 177.584 0.083 0.000 1.176 352 A CA 1.993 54.053 52.037 0.039 0.000 0.631 352 A CB -0.645 18.369 19.000 0.025 0.000 0.814 352 A HN 0.579 nan 8.150 nan 0.000 0.446 353 S N -1.761 113.944 115.700 0.008 0.000 2.603 353 S HA 0.059 4.532 4.470 0.006 0.000 0.229 353 S C 1.142 175.822 174.600 0.133 0.000 0.972 353 S CA 0.873 59.108 58.200 0.059 0.000 0.935 353 S CB 0.077 63.285 63.200 0.013 0.000 0.769 353 S HN 0.380 nan 8.310 nan 0.000 0.536 354 K N 0.689 121.140 120.400 0.085 0.000 2.438 354 K HA 0.321 4.644 4.320 0.006 0.000 0.206 354 K C 1.551 178.165 176.600 0.023 0.000 1.081 354 K CA -0.169 56.158 56.287 0.067 0.000 1.053 354 K CB -0.079 32.455 32.500 0.058 0.000 0.908 354 K HN 0.353 nan 8.250 nan 0.000 0.556 355 R N 1.445 121.935 120.500 -0.016 0.000 2.105 355 R HA -0.079 4.265 4.340 0.006 0.000 0.239 355 R C 1.072 177.297 176.300 -0.125 0.000 1.135 355 R CA 1.384 57.388 56.100 -0.159 0.000 0.967 355 R CB 0.135 30.151 30.300 -0.474 0.000 0.861 355 R HN 0.081 nan 8.270 nan 0.000 0.442 356 N N -0.016 118.679 118.700 -0.008 0.000 2.223 356 N HA -0.126 4.618 4.740 0.006 0.000 0.185 356 N C 1.669 177.189 175.510 0.015 0.000 1.016 356 N CA 1.087 54.154 53.050 0.028 0.000 0.863 356 N CB -0.123 38.425 38.487 0.102 0.000 0.983 356 N HN 0.079 nan 8.380 nan 0.000 0.429 357 V N 1.017 120.943 119.914 0.021 0.000 2.407 357 V HA -0.051 4.073 4.120 0.006 0.000 0.245 357 V C 2.145 178.249 176.094 0.017 0.000 1.041 357 V CA 0.858 63.173 62.300 0.024 0.000 1.040 357 V CB -0.269 31.575 31.823 0.036 0.000 0.671 357 V HN 0.161 nan 8.190 nan 0.000 0.455 358 I N 0.205 120.777 120.570 0.004 0.000 2.286 358 I HA -0.229 3.944 4.170 0.006 0.000 0.248 358 I C 2.544 178.672 176.117 0.017 0.000 1.115 358 I CA 1.845 63.148 61.300 0.005 0.000 1.392 358 I CB -0.229 37.758 38.000 -0.021 0.000 1.065 358 I HN 0.391 nan 8.210 nan 0.000 0.418 359 E N 1.238 121.425 120.200 -0.020 0.000 2.122 359 E HA -0.146 4.207 4.350 0.006 0.000 0.190 359 E C 2.330 178.964 176.600 0.056 0.000 0.977 359 E CA 0.907 57.303 56.400 -0.008 0.000 0.820 359 E CB 0.007 29.649 29.700 -0.097 0.000 0.770 359 E HN 0.431 nan 8.360 nan 0.000 0.462 360 A N 0.696 123.534 122.820 0.030 0.000 1.978 360 A HA -0.148 4.176 4.320 0.006 0.000 0.220 360 A C 2.304 179.906 177.584 0.030 0.000 1.170 360 A CA 1.463 53.517 52.037 0.029 0.000 0.636 360 A CB -0.533 18.477 19.000 0.017 0.000 0.810 360 A HN 0.227 nan 8.150 nan 0.000 0.448 361 V N -1.855 118.082 119.914 0.039 0.000 2.323 361 V HA -0.230 3.894 4.120 0.006 0.000 0.244 361 V C 2.272 178.380 176.094 0.023 0.000 1.041 361 V CA 1.803 64.116 62.300 0.021 0.000 1.025 361 V CB -1.095 30.742 31.823 0.023 0.000 0.656 361 V HN 0.685 nan 8.190 nan 0.000 0.451 362 Y N 2.080 122.352 120.300 -0.048 0.000 2.114 362 Y HA -0.296 4.257 4.550 0.006 0.000 0.282 362 Y C 2.514 178.378 175.900 -0.060 0.000 1.165 362 Y CA 2.253 60.323 58.100 -0.050 0.000 1.148 362 Y CB -0.254 38.179 38.460 -0.046 0.000 0.972 362 Y HN 0.301 nan 8.280 nan 0.000 0.504 363 N N 0.100 118.868 118.700 0.113 0.000 2.188 363 N HA -0.122 4.621 4.740 0.006 0.000 0.184 363 N C 1.885 177.339 175.510 -0.094 0.000 1.018 363 N CA 1.235 54.296 53.050 0.019 0.000 0.858 363 N CB -0.415 38.101 38.487 0.049 0.000 0.989 363 N HN 0.390 nan 8.380 nan 0.000 0.426 364 R N 0.238 120.690 120.500 -0.079 0.000 2.127 364 R HA 0.003 4.347 4.340 0.006 0.000 0.238 364 R C 1.544 177.750 176.300 -0.157 0.000 1.134 364 R CA 0.923 56.963 56.100 -0.101 0.000 0.975 364 R CB -0.094 30.166 30.300 -0.067 0.000 0.865 364 R HN 0.238 nan 8.270 nan 0.000 0.447 365 L N -1.236 119.865 121.223 -0.204 0.000 2.556 365 L HA 0.117 4.460 4.340 0.006 0.000 0.226 365 L C 0.567 177.239 176.870 -0.329 0.000 1.089 365 L CA 0.133 54.828 54.840 -0.242 0.000 0.864 365 L CB 0.295 42.218 42.059 -0.227 0.000 1.067 365 L HN 0.013 nan 8.230 nan 0.000 0.477 366 N N -0.192 118.253 118.700 -0.425 0.000 2.664 366 N HA 0.162 4.906 4.740 0.006 0.000 0.287 366 N C -1.904 173.414 175.510 -0.319 0.000 1.869 366 N CA -1.262 51.533 53.050 -0.424 0.000 0.832 366 N CB 0.677 38.780 38.487 -0.641 0.000 1.293 366 N HN -0.147 nan 8.380 nan 0.000 0.498 367 P HA -0.033 nan 4.420 nan 0.000 0.228 367 P C -0.315 176.837 177.300 -0.247 0.000 1.151 367 P CA 0.933 63.801 63.100 -0.386 0.000 0.770 367 P CB 0.132 31.492 31.700 -0.566 0.000 0.786 368 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 368 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 368 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 368 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 368 Y HN 0.000 nan 8.280 nan 0.000 0.758