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 3gh5_1_A DATA FIRST_RESID -16 DATA SEQUENCE HHHHSSGLVP RGSHMASMXX XXXXXXXXXX SQPSILPKPV SYTVGSGQFV DATA SEQUENCE LTKNASIFVA GNNVGETDEL FNIGQALAKK LNASTGYTIS VVKSNQPTAG DATA SEQUENCE SIYLTTVGGN AALGNEGYDL ITTSNQVTLT ANKPEGVFRG NQTLLQLLPA DATA SEQUENCE GIEKNTVVSG VQWVIPHSNI SDKPEYEYRG LMLDVARHFF TVDEVKRQID DATA SEQUENCE LASQYKINKF HMHLSDDQGW RIEIKSWPDL IEIGSKGQVG GGPGGYYTQE DATA SEQUENCE QFKDIVSYAA ERYIEVIPEI DMPGHTNAAL ASYGELNPDG KRKAMRTDTA DATA SEQUENCE VGYSTLMPRA EITYQFVEDV ISELAAISPS PYIHLGGDES NATSAADYDY DATA SEQUENCE FFGRVTAIAN SYGKKVVGWD PSDTSSGATS DSVLQNWTcS ASTGTAAKAK DATA SEQUENCE GMKVIVSPAN AYLDMKYYSD SPIGLQWRGF VNTNRAYNWD PTDcIKGANI DATA SEQUENCE YGVESTLWTE TFVTQDHLDY MLYPKLLSNA EVGWTARGDR NWDDFKERLI DATA SEQUENCE EHTPRLQNKG IKFFADPIV 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 -16 H HA 0.000 nan 4.556 nan 0.000 0.296 -16 H C 0.000 174.903 175.328 -0.708 0.000 0.993 -16 H CA 0.000 55.849 56.048 -0.331 0.000 1.023 -16 H CB 0.000 29.673 29.762 -0.148 0.000 1.292 -15 H N 1.908 120.799 119.070 -0.299 0.000 2.457 -15 H HA 0.396 4.953 4.556 0.000 0.000 0.335 -15 H C -0.094 174.954 175.328 -0.467 0.000 1.115 -15 H CA -0.348 55.515 56.048 -0.308 0.000 1.219 -15 H CB 1.663 31.381 29.762 -0.074 0.000 1.471 -15 H HN 0.473 nan 8.280 nan 0.000 0.491 -14 H N 1.892 121.113 119.070 0.253 0.000 2.928 -14 H HA 0.291 4.847 4.556 0.000 0.000 0.371 -14 H C -0.033 175.451 175.328 0.260 0.000 1.186 -14 H CA -0.608 55.563 56.048 0.206 0.000 1.134 -14 H CB 2.858 32.684 29.762 0.107 0.000 1.824 -14 H HN 0.811 nan 8.280 nan 0.000 0.554 -13 H N -1.174 118.041 119.070 0.242 0.000 3.017 -13 H HA 0.405 4.961 4.556 0.000 0.000 0.346 -13 H C -1.147 174.281 175.328 0.168 0.000 1.286 -13 H CA -0.762 55.391 56.048 0.176 0.000 1.120 -13 H CB 1.321 31.169 29.762 0.144 0.000 1.860 -13 H HN 0.604 nan 8.280 nan 0.000 0.542 -12 S N 0.893 116.680 115.700 0.144 0.000 2.690 -12 S HA 0.467 4.937 4.470 0.000 0.000 0.291 -12 S C -0.093 174.655 174.600 0.247 0.000 1.138 -12 S CA -0.891 57.371 58.200 0.103 0.000 1.013 -12 S CB 1.608 64.859 63.200 0.086 0.000 1.053 -12 S HN 0.584 nan 8.310 nan 0.000 0.539 -11 S N 0.675 116.502 115.700 0.211 0.000 2.545 -11 S HA 0.623 5.093 4.470 0.000 0.000 0.275 -11 S C 0.622 175.346 174.600 0.207 0.000 1.299 -11 S CA -0.314 58.062 58.200 0.293 0.000 1.048 -11 S CB 0.513 63.955 63.200 0.402 0.000 0.938 -11 S HN 0.954 nan 8.310 nan 0.000 0.496 -10 G N 1.720 110.647 108.800 0.211 0.000 2.705 -10 G HA2 0.591 4.551 3.960 0.000 0.000 0.299 -10 G HA3 0.591 4.551 3.960 0.000 0.000 0.299 -10 G C -0.473 174.525 174.900 0.163 0.000 1.315 -10 G CA -0.927 44.268 45.100 0.158 0.000 1.045 -10 G HN 0.641 nan 8.290 nan 0.000 0.517 -9 L N 0.023 121.316 121.223 0.117 0.000 2.467 -9 L HA 0.124 4.464 4.340 0.000 0.000 0.270 -9 L C 0.358 177.269 176.870 0.068 0.000 1.205 -9 L CA -0.465 54.427 54.840 0.086 0.000 0.828 -9 L CB 0.930 42.998 42.059 0.015 0.000 1.101 -9 L HN 0.042 nan 8.230 nan 0.000 0.479 -8 V N 3.216 123.156 119.914 0.042 0.000 2.508 -8 V HA 0.097 4.217 4.120 0.000 0.000 0.281 -8 V C -1.863 174.200 176.094 -0.052 0.000 1.041 -8 V CA -1.261 61.035 62.300 -0.006 0.000 1.016 -8 V CB 0.578 32.329 31.823 -0.120 0.000 0.984 -8 V HN 0.649 nan 8.190 nan 0.000 0.478 -7 P HA 0.151 nan 4.420 nan 0.000 0.265 -7 P C 0.398 177.654 177.300 -0.074 0.000 1.193 -7 P CA 0.008 63.086 63.100 -0.037 0.000 0.765 -7 P CB 0.239 31.931 31.700 -0.014 0.000 0.823 -6 R N 0.455 120.917 120.500 -0.063 0.000 3.954 -6 R HA -0.134 4.207 4.340 0.000 0.000 0.422 -6 R C 0.762 177.004 176.300 -0.097 0.000 1.091 -6 R CA 1.193 57.252 56.100 -0.069 0.000 1.168 -6 R CB -2.683 27.581 30.300 -0.059 0.000 1.752 -6 R HN 1.008 nan 8.270 nan 0.000 0.547 -5 G N -0.665 108.063 108.800 -0.120 0.000 2.541 -5 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 -5 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 -5 G C -0.443 174.341 174.900 -0.194 0.000 1.286 -5 G CA 0.008 45.031 45.100 -0.129 0.000 0.894 -5 G HN 0.526 nan 8.290 nan 0.000 0.575 -4 S N -0.987 114.616 115.700 -0.161 0.000 2.552 -4 S HA 0.179 4.650 4.470 0.000 0.000 0.289 -4 S C 1.549 176.056 174.600 -0.154 0.000 1.304 -4 S CA 0.886 58.993 58.200 -0.154 0.000 1.063 -4 S CB 0.158 63.265 63.200 -0.155 0.000 0.848 -4 S HN 0.705 nan 8.310 nan 0.000 0.499 -3 H N 3.704 122.754 119.070 -0.033 0.000 2.491 -3 H HA 0.041 4.597 4.556 0.000 0.000 0.290 -3 H C 1.549 176.858 175.328 -0.032 0.000 1.050 -3 H CA 1.703 57.730 56.048 -0.034 0.000 1.309 -3 H CB -0.054 29.680 29.762 -0.047 0.000 1.392 -3 H HN 0.587 nan 8.280 nan 0.000 0.554 -2 M N -0.078 119.566 119.600 0.074 0.000 2.682 -2 M HA 0.071 4.551 4.480 0.000 0.000 0.235 -2 M C 2.006 178.383 176.300 0.129 0.000 1.114 -2 M CA 0.311 55.660 55.300 0.082 0.000 1.053 -2 M CB 0.315 32.957 32.600 0.070 0.000 1.599 -2 M HN 0.380 nan 8.290 nan 0.000 0.520 -1 A N -0.389 122.461 122.820 0.050 0.000 1.850 -1 A HA 0.050 4.370 4.320 0.000 0.000 0.212 -1 A C 1.983 179.588 177.584 0.036 0.000 1.208 -1 A CA 1.664 53.716 52.037 0.025 0.000 0.609 -1 A CB 0.088 19.074 19.000 -0.024 0.000 0.860 -1 A HN 0.452 nan 8.150 nan 0.000 0.448 0 S N -3.374 112.345 115.700 0.032 0.000 7.321 0 S HA -0.080 4.390 4.470 0.000 0.000 0.042 0 S C 0.363 174.989 174.600 0.044 0.000 1.498 0 S CA 0.693 58.908 58.200 0.024 0.000 1.011 0 S CB -1.777 61.427 63.200 0.007 0.000 1.006 0 S HN 1.027 nan 8.310 nan 0.000 0.538 15 Q N 2.375 122.198 119.800 0.039 0.000 2.798 15 Q HA 0.414 4.754 4.340 0.000 0.000 0.250 15 Q C -2.891 173.127 176.000 0.031 0.000 1.006 15 Q CA -1.983 53.842 55.803 0.035 0.000 0.759 15 Q CB 1.153 29.895 28.738 0.007 0.000 1.201 15 Q HN 0.216 nan 8.270 nan 0.000 0.486 16 P HA -0.003 nan 4.420 nan 0.000 0.268 16 P C -0.884 176.405 177.300 -0.019 0.000 1.208 16 P CA 0.035 63.140 63.100 0.008 0.000 0.777 16 P CB 0.957 32.659 31.700 0.004 0.000 0.875 17 S N 1.940 117.623 115.700 -0.027 0.000 2.216 17 S HA 0.397 4.867 4.470 0.000 0.000 0.156 17 S C -0.487 174.139 174.600 0.043 0.000 1.665 17 S CA -0.596 57.624 58.200 0.033 0.000 1.262 17 S CB -0.816 62.457 63.200 0.121 0.000 1.207 17 S HN 0.217 nan 8.310 nan 0.000 0.427 18 I N 4.013 124.526 120.570 -0.094 0.000 2.352 18 I HA 0.446 4.616 4.170 0.000 0.000 0.290 18 I C -0.271 175.795 176.117 -0.085 0.000 1.036 18 I CA -0.264 60.960 61.300 -0.128 0.000 1.336 18 I CB 1.053 38.904 38.000 -0.247 0.000 1.407 18 I HN 0.387 nan 8.210 nan 0.000 0.497 19 L N 8.996 130.181 121.223 -0.064 0.000 2.516 19 L HA 0.541 4.881 4.340 0.000 0.000 0.267 19 L C -2.605 174.283 176.870 0.029 0.000 0.957 19 L CA -1.605 53.228 54.840 -0.012 0.000 0.860 19 L CB 2.704 44.681 42.059 -0.137 0.000 1.265 19 L HN 0.292 nan 8.230 nan 0.000 0.403 20 P HA 0.067 nan 4.420 nan 0.000 0.272 20 P C -1.320 175.991 177.300 0.020 0.000 1.230 20 P CA -0.392 62.732 63.100 0.041 0.000 0.788 20 P CB 0.502 32.218 31.700 0.027 0.000 0.949 21 K N 3.037 123.526 120.400 0.149 0.000 2.472 21 K HA 0.083 4.403 4.320 0.000 0.000 0.280 21 K C -2.001 174.713 176.600 0.189 0.000 1.028 21 K CA -1.149 55.222 56.287 0.140 0.000 1.045 21 K CB -0.321 32.290 32.500 0.184 0.000 0.902 21 K HN 0.333 nan 8.250 nan 0.000 0.478 22 P HA -0.010 nan 4.420 nan 0.000 0.276 22 P C 0.751 178.157 177.300 0.176 0.000 1.252 22 P CA -0.425 62.798 63.100 0.204 0.000 0.802 22 P CB 0.934 32.699 31.700 0.109 0.000 1.035 23 V N 0.053 120.055 119.914 0.147 0.000 2.332 23 V HA -0.158 3.962 4.120 0.000 0.000 0.248 23 V C 1.360 177.493 176.094 0.065 0.000 1.055 23 V CA 2.565 64.906 62.300 0.068 0.000 1.038 23 V CB -1.017 30.805 31.823 -0.001 0.000 0.651 23 V HN 0.876 nan 8.190 nan 0.000 0.450 24 S N -1.613 114.132 115.700 0.076 0.000 2.541 24 S HA 0.649 5.119 4.470 0.000 0.000 0.271 24 S C -1.458 173.252 174.600 0.184 0.000 1.133 24 S CA -0.646 57.613 58.200 0.098 0.000 0.876 24 S CB 2.375 65.605 63.200 0.050 0.000 1.105 24 S HN 0.271 nan 8.310 nan 0.000 0.470 25 Y N 1.696 122.011 120.300 0.024 0.000 2.323 25 Y HA 0.581 5.131 4.550 0.000 0.000 0.322 25 Y C -0.978 174.938 175.900 0.027 0.000 1.133 25 Y CA -0.230 57.887 58.100 0.030 0.000 1.093 25 Y CB 1.513 39.994 38.460 0.035 0.000 1.203 25 Y HN 1.161 nan 8.280 nan 0.000 0.427 26 T N 2.763 117.173 114.554 -0.241 0.000 2.893 26 T HA 0.833 5.183 4.350 0.000 0.000 0.291 26 T C -1.552 172.938 174.700 -0.350 0.000 1.028 26 T CA -0.864 61.049 62.100 -0.312 0.000 0.995 26 T CB 1.694 70.493 68.868 -0.116 0.000 1.051 26 T HN 0.415 nan 8.240 nan 0.000 0.470 27 V N 1.704 121.431 119.914 -0.313 0.000 2.495 27 V HA 0.810 4.930 4.120 0.000 0.000 0.298 27 V C 0.834 176.884 176.094 -0.074 0.000 1.031 27 V CA -0.377 61.817 62.300 -0.176 0.000 0.871 27 V CB 1.558 33.263 31.823 -0.198 0.000 0.988 27 V HN 1.290 nan 8.190 nan 0.000 0.432 28 G N 2.357 111.157 108.800 -0.001 0.000 2.753 28 G HA2 0.624 4.584 3.960 0.000 0.000 0.285 28 G HA3 0.624 4.584 3.960 0.000 0.000 0.285 28 G C -0.082 174.779 174.900 -0.065 0.000 1.344 28 G CA -0.282 44.779 45.100 -0.064 0.000 1.050 28 G HN 0.855 nan 8.290 nan 0.000 0.532 29 S N -1.345 114.269 115.700 -0.144 0.000 2.601 29 S HA 0.671 5.141 4.470 0.000 0.000 0.271 29 S C 0.642 175.205 174.600 -0.061 0.000 1.305 29 S CA 0.466 58.614 58.200 -0.086 0.000 1.022 29 S CB 0.844 63.992 63.200 -0.087 0.000 0.940 29 S HN 2.535 nan 8.310 nan 0.000 0.525 30 G N 1.061 109.878 108.800 0.028 0.000 2.685 30 G HA2 0.189 4.150 3.960 0.000 0.000 0.387 30 G HA3 0.189 4.150 3.960 0.000 0.000 0.387 30 G C -1.008 173.994 174.900 0.170 0.000 1.324 30 G CA -0.240 44.919 45.100 0.098 0.000 0.878 30 G HN 1.603 nan 8.290 nan 0.000 0.527 31 Q N -1.797 118.108 119.800 0.174 0.000 2.522 31 Q HA 0.716 5.056 4.340 0.000 0.000 0.285 31 Q C -1.428 174.686 176.000 0.191 0.000 0.982 31 Q CA -1.162 54.747 55.803 0.177 0.000 0.805 31 Q CB 1.882 30.694 28.738 0.123 0.000 1.457 31 Q HN 1.400 nan 8.270 nan 0.000 0.394 32 F N 1.508 121.488 119.950 0.050 0.000 2.399 32 F HA 0.645 5.172 4.527 0.000 0.000 0.334 32 F C -1.269 174.570 175.800 0.064 0.000 1.097 32 F CA -0.642 57.382 58.000 0.039 0.000 1.076 32 F CB 1.615 40.623 39.000 0.015 0.000 1.162 32 F HN 0.393 nan 8.300 nan 0.000 0.495 33 V N 7.427 126.955 119.914 -0.644 0.000 2.409 33 V HA 0.266 4.386 4.120 0.000 0.000 0.291 33 V C -0.620 175.077 176.094 -0.661 0.000 1.020 33 V CA -0.868 61.191 62.300 -0.401 0.000 0.848 33 V CB 1.287 32.985 31.823 -0.209 0.000 0.990 33 V HN 0.681 nan 8.190 nan 0.000 0.430 34 L N 6.588 127.752 121.223 -0.099 0.000 2.315 34 L HA 0.550 4.890 4.340 0.000 0.000 0.283 34 L C 0.660 177.666 176.870 0.227 0.000 1.089 34 L CA 0.898 55.828 54.840 0.150 0.000 0.833 34 L CB 0.940 43.242 42.059 0.403 0.000 1.170 34 L HN 0.940 nan 8.230 nan 0.000 0.442 35 T N 0.761 115.335 114.554 0.034 0.000 2.927 35 T HA 0.373 4.724 4.350 0.000 0.000 0.286 35 T C 0.933 175.277 174.700 -0.593 0.000 1.040 35 T CA -0.252 61.769 62.100 -0.132 0.000 1.010 35 T CB 1.138 69.917 68.868 -0.148 0.000 1.177 35 T HN 0.686 nan 8.240 nan 0.000 0.546 36 K N 0.549 120.327 120.400 -1.037 0.000 2.360 36 K HA -0.066 4.254 4.320 0.000 0.000 0.201 36 K C 1.059 177.378 176.600 -0.468 0.000 1.046 36 K CA 1.160 56.714 56.287 -1.223 0.000 0.945 36 K CB -0.312 31.747 32.500 -0.736 0.000 0.750 36 K HN 0.376 nan 8.250 nan 0.000 0.464 37 N N 0.991 119.521 118.700 -0.282 0.000 2.336 37 N HA 0.093 4.833 4.740 0.000 0.000 0.189 37 N C -0.037 175.444 175.510 -0.048 0.000 1.113 37 N CA 0.438 53.413 53.050 -0.125 0.000 0.858 37 N CB 0.462 38.898 38.487 -0.086 0.000 0.970 37 N HN 0.320 nan 8.380 nan 0.000 0.471 38 A N 0.610 123.406 122.820 -0.040 0.000 2.531 38 A HA 0.343 4.663 4.320 0.000 0.000 0.236 38 A C 0.444 178.082 177.584 0.089 0.000 1.062 38 A CA 0.313 52.394 52.037 0.074 0.000 0.760 38 A CB 0.294 19.374 19.000 0.133 0.000 0.995 38 A HN 0.113 nan 8.150 nan 0.000 0.501 39 S N 0.344 116.139 115.700 0.158 0.000 2.600 39 S HA 0.645 5.115 4.470 0.000 0.000 0.300 39 S C -0.435 174.272 174.600 0.178 0.000 1.087 39 S CA -0.378 57.884 58.200 0.104 0.000 0.965 39 S CB 1.234 64.442 63.200 0.014 0.000 1.089 39 S HN 0.548 nan 8.310 nan 0.000 0.496 40 I N 2.357 122.963 120.570 0.061 0.000 2.312 40 I HA 0.355 4.525 4.170 0.000 0.000 0.290 40 I C -1.186 174.985 176.117 0.089 0.000 1.008 40 I CA -0.239 61.128 61.300 0.112 0.000 1.226 40 I CB 0.561 38.564 38.000 0.006 0.000 1.371 40 I HN 0.409 nan 8.210 nan 0.000 0.468 41 F N 6.236 126.272 119.950 0.144 0.000 2.404 41 F HA 0.552 5.079 4.527 0.000 0.000 0.339 41 F C 0.241 176.207 175.800 0.276 0.000 1.105 41 F CA -0.676 57.455 58.000 0.218 0.000 1.087 41 F CB 1.737 40.871 39.000 0.223 0.000 1.143 41 F HN 0.136 nan 8.300 nan 0.000 0.491 42 V N 0.439 120.574 119.914 0.369 0.000 2.735 42 V HA 0.996 5.116 4.120 0.000 0.000 0.310 42 V C -1.002 175.245 176.094 0.256 0.000 1.061 42 V CA -1.049 61.394 62.300 0.237 0.000 0.913 42 V CB 1.343 33.266 31.823 0.166 0.000 1.005 42 V HN 1.035 nan 8.190 nan 0.000 0.428 43 A N 2.769 125.677 122.820 0.146 0.000 2.466 43 A HA 0.932 5.252 4.320 0.000 0.000 0.284 43 A C -0.069 177.550 177.584 0.058 0.000 1.049 43 A CA 0.092 52.220 52.037 0.153 0.000 0.760 43 A CB 1.122 20.294 19.000 0.287 0.000 1.274 43 A HN 1.877 nan 8.150 nan 0.000 0.412 44 G N 0.171 109.007 108.800 0.060 0.000 2.753 44 G HA2 0.456 4.417 3.960 0.000 0.000 0.285 44 G HA3 0.456 4.417 3.960 0.000 0.000 0.285 44 G C 0.227 175.151 174.900 0.040 0.000 1.344 44 G CA -0.528 44.594 45.100 0.036 0.000 1.050 44 G HN 0.646 nan 8.290 nan 0.000 0.532 45 N N -0.087 118.631 118.700 0.030 0.000 2.463 45 N HA 0.062 4.802 4.740 0.000 0.000 0.181 45 N C 0.348 175.875 175.510 0.028 0.000 1.078 45 N CA 0.448 53.515 53.050 0.029 0.000 0.902 45 N CB 0.093 38.593 38.487 0.023 0.000 0.970 45 N HN 0.617 nan 8.380 nan 0.000 0.451 46 N N -2.048 116.669 118.700 0.029 0.000 3.020 46 N HA 0.077 4.817 4.740 0.000 0.000 0.248 46 N C 0.659 176.183 175.510 0.024 0.000 1.480 46 N CA -0.500 52.564 53.050 0.024 0.000 0.874 46 N CB 1.529 40.028 38.487 0.020 0.000 1.433 46 N HN -0.166 nan 8.380 nan 0.000 0.530 47 V N -2.344 117.580 119.914 0.017 0.000 2.407 47 V HA -0.005 4.116 4.120 0.000 0.000 0.248 47 V C 2.225 178.325 176.094 0.010 0.000 1.055 47 V CA 2.193 64.499 62.300 0.009 0.000 1.049 47 V CB -1.379 30.442 31.823 -0.003 0.000 0.662 47 V HN 0.831 nan 8.190 nan 0.000 0.455 48 G N -0.232 108.576 108.800 0.014 0.000 2.418 48 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 48 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 48 G C 1.543 176.463 174.900 0.033 0.000 1.158 48 G CA 0.931 46.043 45.100 0.019 0.000 0.771 48 G HN 0.635 nan 8.290 nan 0.000 0.545 49 E N -0.232 119.989 120.200 0.036 0.000 2.072 49 E HA -0.103 4.247 4.350 0.000 0.000 0.191 49 E C 2.571 179.205 176.600 0.056 0.000 0.985 49 E CA 1.358 57.784 56.400 0.045 0.000 0.801 49 E CB -0.078 29.643 29.700 0.036 0.000 0.750 49 E HN 0.351 nan 8.360 nan 0.000 0.452 50 T N 1.187 115.773 114.554 0.053 0.000 2.759 50 T HA -0.151 4.199 4.350 0.000 0.000 0.269 50 T C 1.120 175.879 174.700 0.097 0.000 1.042 50 T CA 1.427 63.570 62.100 0.073 0.000 1.140 50 T CB -0.299 68.605 68.868 0.060 0.000 0.864 50 T HN 0.201 nan 8.240 nan 0.000 0.455 51 D N 0.753 121.190 120.400 0.061 0.000 2.117 51 D HA -0.072 4.568 4.640 0.000 0.000 0.197 51 D C 2.115 178.501 176.300 0.143 0.000 0.987 51 D CA 0.914 54.956 54.000 0.070 0.000 0.829 51 D CB -0.282 40.526 40.800 0.014 0.000 0.961 51 D HN 0.522 nan 8.370 nan 0.000 0.460 52 E N 0.218 120.484 120.200 0.111 0.000 2.072 52 E HA -0.112 4.238 4.350 0.000 0.000 0.191 52 E C 2.248 178.933 176.600 0.141 0.000 0.985 52 E CA 0.468 56.943 56.400 0.124 0.000 0.801 52 E CB -0.028 29.741 29.700 0.116 0.000 0.750 52 E HN 0.206 nan 8.360 nan 0.000 0.452 53 L N 0.097 121.395 121.223 0.125 0.000 2.083 53 L HA -0.158 4.183 4.340 0.000 0.000 0.209 53 L C 2.418 179.363 176.870 0.125 0.000 1.083 53 L CA 0.991 55.892 54.840 0.101 0.000 0.752 53 L CB -0.502 41.600 42.059 0.072 0.000 0.899 53 L HN 0.242 nan 8.230 nan 0.000 0.433 54 F N 1.507 121.469 119.950 0.019 0.000 2.095 54 F HA -0.276 4.252 4.527 0.000 0.000 0.298 54 F C 2.433 178.238 175.800 0.008 0.000 1.104 54 F CA 1.741 59.745 58.000 0.008 0.000 1.232 54 F CB -0.163 38.839 39.000 0.002 0.000 0.987 54 F HN 0.149 nan 8.300 nan 0.000 0.475 55 N N 0.938 119.716 118.700 0.131 0.000 2.120 55 N HA -0.197 4.543 4.740 0.000 0.000 0.188 55 N C 2.018 177.512 175.510 -0.027 0.000 1.024 55 N CA 1.931 54.994 53.050 0.022 0.000 0.852 55 N CB -0.585 37.945 38.487 0.071 0.000 1.003 55 N HN 0.384 nan 8.380 nan 0.000 0.424 56 I N 0.646 121.238 120.570 0.037 0.000 2.226 56 I HA -0.176 3.994 4.170 0.000 0.000 0.245 56 I C 2.432 178.532 176.117 -0.028 0.000 1.100 56 I CA 1.293 62.634 61.300 0.069 0.000 1.374 56 I CB -0.669 37.403 38.000 0.120 0.000 1.057 56 I HN 0.150 nan 8.210 nan 0.000 0.413 57 G N -0.047 108.696 108.800 -0.094 0.000 2.440 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 57 G C 1.571 176.342 174.900 -0.215 0.000 1.154 57 G CA 0.436 45.442 45.100 -0.156 0.000 0.767 57 G HN 0.407 nan 8.290 nan 0.000 0.552 58 Q N 0.115 119.732 119.800 -0.305 0.000 2.124 58 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 58 Q C 3.031 178.939 176.000 -0.154 0.000 0.977 58 Q CA 1.120 56.758 55.803 -0.276 0.000 0.850 58 Q CB -0.249 28.296 28.738 -0.322 0.000 0.901 58 Q HN 0.496 nan 8.270 nan 0.000 0.429 59 A N 0.947 123.703 122.820 -0.107 0.000 1.902 59 A HA -0.180 4.141 4.320 0.000 0.000 0.217 59 A C 2.046 179.582 177.584 -0.080 0.000 1.181 59 A CA 1.149 53.147 52.037 -0.065 0.000 0.623 59 A CB -0.576 18.424 19.000 -0.001 0.000 0.818 59 A HN 0.339 nan 8.150 nan 0.000 0.443 60 L N -0.198 120.969 121.223 -0.094 0.000 2.017 60 L HA -0.037 4.304 4.340 0.000 0.000 0.208 60 L C 2.686 179.483 176.870 -0.121 0.000 1.073 60 L CA 2.237 57.004 54.840 -0.121 0.000 0.745 60 L CB -0.874 41.108 42.059 -0.128 0.000 0.894 60 L HN 0.338 nan 8.230 nan 0.000 0.432 61 A N -0.443 122.307 122.820 -0.117 0.000 1.892 61 A HA -0.319 4.001 4.320 0.000 0.000 0.218 61 A C 2.461 179.985 177.584 -0.100 0.000 1.188 61 A CA 2.237 54.212 52.037 -0.103 0.000 0.631 61 A CB -0.732 18.199 19.000 -0.114 0.000 0.822 61 A HN 0.532 nan 8.150 nan 0.000 0.447 62 K N -0.177 120.164 120.400 -0.098 0.000 2.032 62 K HA -0.200 4.120 4.320 0.000 0.000 0.209 62 K C 2.086 178.625 176.600 -0.101 0.000 1.048 62 K CA 1.907 58.142 56.287 -0.086 0.000 0.927 62 K CB -0.181 32.276 32.500 -0.072 0.000 0.712 62 K HN 0.484 nan 8.250 nan 0.000 0.441 63 K N 0.393 120.724 120.400 -0.114 0.000 2.026 63 K HA -0.119 4.201 4.320 0.000 0.000 0.208 63 K C 2.182 178.672 176.600 -0.183 0.000 1.048 63 K CA 1.500 57.705 56.287 -0.137 0.000 0.929 63 K CB -0.164 32.248 32.500 -0.146 0.000 0.713 63 K HN 0.165 nan 8.250 nan 0.000 0.439 64 L N 0.996 122.104 121.223 -0.192 0.000 2.083 64 L HA -0.193 4.147 4.340 0.000 0.000 0.209 64 L C 1.860 178.556 176.870 -0.290 0.000 1.083 64 L CA 1.362 56.047 54.840 -0.259 0.000 0.752 64 L CB -0.573 41.371 42.059 -0.193 0.000 0.899 64 L HN 0.292 nan 8.230 nan 0.000 0.433 65 N N -0.089 118.501 118.700 -0.183 0.000 2.223 65 N HA -0.150 4.590 4.740 0.000 0.000 0.185 65 N C 1.946 177.355 175.510 -0.170 0.000 1.016 65 N CA 0.903 53.864 53.050 -0.147 0.000 0.863 65 N CB -0.133 38.311 38.487 -0.072 0.000 0.983 65 N HN 0.316 nan 8.380 nan 0.000 0.429 66 A N 0.835 123.559 122.820 -0.160 0.000 1.933 66 A HA -0.151 4.169 4.320 0.000 0.000 0.218 66 A C 2.316 179.808 177.584 -0.154 0.000 1.175 66 A CA 1.910 53.870 52.037 -0.128 0.000 0.628 66 A CB -0.471 18.466 19.000 -0.106 0.000 0.814 66 A HN 0.421 nan 8.150 nan 0.000 0.444 67 S N -1.137 114.417 115.700 -0.243 0.000 2.456 67 S HA -0.084 4.386 4.470 0.000 0.000 0.224 67 S C 1.884 176.275 174.600 -0.348 0.000 1.035 67 S CA 1.305 59.350 58.200 -0.258 0.000 0.940 67 S CB -0.939 62.065 63.200 -0.327 0.000 0.799 67 S HN 0.712 nan 8.310 nan 0.000 0.508 68 T N -1.810 112.366 114.554 -0.630 0.000 3.014 68 T HA 0.382 4.732 4.350 0.000 0.000 0.263 68 T C 1.826 176.206 174.700 -0.534 0.000 1.078 68 T CA 0.929 62.505 62.100 -0.872 0.000 1.135 68 T CB -0.776 67.125 68.868 -1.612 0.000 0.895 68 T HN 1.200 nan 8.240 nan 0.000 0.480 69 G N 0.641 109.265 108.800 -0.293 0.000 2.162 69 G HA2 -0.244 3.717 3.960 0.000 0.000 0.260 69 G HA3 -0.244 3.717 3.960 0.000 0.000 0.260 69 G C -0.061 174.875 174.900 0.060 0.000 0.976 69 G CA 0.323 45.373 45.100 -0.083 0.000 0.655 69 G HN 0.583 nan 8.290 nan 0.000 0.533 70 Y N 0.266 120.538 120.300 -0.046 0.000 2.289 70 Y HA 0.589 5.139 4.550 0.000 0.000 0.332 70 Y C 1.363 177.237 175.900 -0.043 0.000 1.324 70 Y CA -0.490 57.589 58.100 -0.036 0.000 1.478 70 Y CB 0.575 39.006 38.460 -0.048 0.000 1.378 70 Y HN -0.006 nan 8.280 nan 0.000 0.558 71 T N 2.515 117.158 114.554 0.148 0.000 3.390 71 T HA 0.402 4.752 4.350 0.000 0.000 0.351 71 T C 0.013 174.735 174.700 0.036 0.000 1.759 71 T CA -0.396 61.738 62.100 0.058 0.000 1.561 71 T CB -0.927 67.960 68.868 0.032 0.000 1.011 71 T HN 0.279 nan 8.240 nan 0.000 0.689 72 I N 3.214 123.811 120.570 0.046 0.000 2.598 72 I HA 0.143 4.313 4.170 0.000 0.000 0.284 72 I C 1.080 177.182 176.117 -0.025 0.000 1.140 72 I CA 0.081 61.393 61.300 0.019 0.000 1.420 72 I CB 0.515 38.537 38.000 0.036 0.000 1.387 72 I HN 0.461 nan 8.210 nan 0.000 0.553 73 S N 5.769 121.446 115.700 -0.039 0.000 2.704 73 S HA 0.768 5.239 4.470 0.000 0.000 0.305 73 S C -0.561 173.973 174.600 -0.110 0.000 1.107 73 S CA -0.855 57.304 58.200 -0.068 0.000 0.993 73 S CB 2.084 65.257 63.200 -0.045 0.000 1.110 73 S HN 0.286 nan 8.310 nan 0.000 0.534 74 V N 1.181 121.009 119.914 -0.143 0.000 2.513 74 V HA 0.660 4.780 4.120 0.000 0.000 0.299 74 V C -0.682 175.406 176.094 -0.009 0.000 1.035 74 V CA -0.653 61.538 62.300 -0.182 0.000 0.889 74 V CB 1.481 33.012 31.823 -0.486 0.000 0.988 74 V HN 0.821 nan 8.190 nan 0.000 0.440 75 V N 3.981 123.831 119.914 -0.107 0.000 2.588 75 V HA 0.412 4.532 4.120 0.000 0.000 0.304 75 V C -0.206 175.887 176.094 -0.002 0.000 1.042 75 V CA -1.090 61.112 62.300 -0.164 0.000 0.877 75 V CB 2.100 33.490 31.823 -0.721 0.000 0.996 75 V HN 0.828 nan 8.190 nan 0.000 0.425 76 K N 3.035 123.480 120.400 0.075 0.000 2.219 76 K HA 0.582 4.903 4.320 0.000 0.000 0.280 76 K C -0.237 176.434 176.600 0.118 0.000 1.104 76 K CA 0.146 56.497 56.287 0.107 0.000 0.925 76 K CB 0.910 33.417 32.500 0.010 0.000 1.261 76 K HN 0.659 nan 8.250 nan 0.000 0.445 77 S N 1.961 117.802 115.700 0.236 0.000 2.556 77 S HA 0.124 4.595 4.470 0.000 0.000 0.280 77 S C -0.757 174.071 174.600 0.380 0.000 1.141 77 S CA -0.958 57.420 58.200 0.297 0.000 0.883 77 S CB 0.672 64.100 63.200 0.381 0.000 1.103 77 S HN 0.696 nan 8.310 nan 0.000 0.453 78 N N 2.899 121.732 118.700 0.221 0.000 2.295 78 N HA 0.134 4.874 4.740 0.000 0.000 0.221 78 N C -0.347 175.060 175.510 -0.172 0.000 1.129 78 N CA -0.208 52.917 53.050 0.125 0.000 0.836 78 N CB 0.051 38.648 38.487 0.183 0.000 1.040 78 N HN 0.674 nan 8.380 nan 0.000 0.494 79 Q N 1.349 121.055 119.800 -0.157 0.000 2.773 79 Q HA 0.308 4.648 4.340 0.000 0.000 0.373 79 Q C -2.378 173.225 176.000 -0.662 0.000 0.940 79 Q CA -1.668 53.960 55.803 -0.293 0.000 1.015 79 Q CB 1.273 29.950 28.738 -0.101 0.000 1.349 79 Q HN 0.331 nan 8.270 nan 0.000 0.413 80 P HA -0.036 nan 4.420 nan 0.000 0.269 80 P C -0.045 176.723 177.300 -0.886 0.000 1.209 80 P CA 0.156 62.231 63.100 -1.708 0.000 0.776 80 P CB 1.165 32.188 31.700 -1.130 0.000 0.876 81 T N 0.778 114.890 114.554 -0.736 0.000 2.934 81 T HA 0.502 4.852 4.350 0.000 0.000 0.283 81 T C -0.020 174.605 174.700 -0.125 0.000 1.005 81 T CA -0.292 61.657 62.100 -0.252 0.000 1.041 81 T CB 0.489 69.335 68.868 -0.036 0.000 1.042 81 T HN 0.488 nan 8.240 nan 0.000 0.505 82 A N 0.996 123.782 122.820 -0.056 0.000 2.546 82 A HA 0.476 4.796 4.320 0.000 0.000 0.243 82 A C 1.517 179.124 177.584 0.037 0.000 1.063 82 A CA 0.557 52.591 52.037 -0.004 0.000 0.757 82 A CB -0.977 18.016 19.000 -0.011 0.000 0.991 82 A HN 1.657 nan 8.150 nan 0.000 0.503 83 G N 1.727 110.593 108.800 0.110 0.000 2.175 83 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 83 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 83 G C 0.445 175.549 174.900 0.339 0.000 0.982 83 G CA 0.318 45.487 45.100 0.116 0.000 0.641 83 G HN 1.161 nan 8.290 nan 0.000 0.527 84 S N -0.085 115.790 115.700 0.292 0.000 2.610 84 S HA 0.682 5.152 4.470 0.000 0.000 0.273 84 S C 0.527 175.267 174.600 0.233 0.000 1.274 84 S CA -0.298 58.069 58.200 0.279 0.000 1.023 84 S CB 1.351 64.637 63.200 0.143 0.000 0.962 84 S HN 0.373 nan 8.310 nan 0.000 0.523 85 I N 2.487 123.181 120.570 0.205 0.000 2.353 85 I HA 0.284 4.454 4.170 0.000 0.000 0.293 85 I C -0.979 175.274 176.117 0.227 0.000 0.992 85 I CA -0.479 60.872 61.300 0.084 0.000 1.268 85 I CB 0.771 38.784 38.000 0.022 0.000 1.387 85 I HN 0.543 nan 8.210 nan 0.000 0.478 86 Y N 7.400 127.701 120.300 0.001 0.000 2.331 86 Y HA 0.603 5.153 4.550 0.000 0.000 0.334 86 Y C -1.356 174.551 175.900 0.012 0.000 0.960 86 Y CA -1.304 56.821 58.100 0.043 0.000 1.130 86 Y CB 1.140 39.595 38.460 -0.008 0.000 1.164 86 Y HN 0.318 nan 8.280 nan 0.000 0.458 87 L N 6.383 127.478 121.223 -0.213 0.000 2.305 87 L HA 0.669 5.009 4.340 0.000 0.000 0.284 87 L C -0.113 176.486 176.870 -0.452 0.000 1.013 87 L CA -0.615 54.051 54.840 -0.289 0.000 0.819 87 L CB 1.851 43.835 42.059 -0.125 0.000 1.227 87 L HN 0.642 nan 8.230 nan 0.000 0.417 88 T N -0.392 113.891 114.554 -0.452 0.000 2.916 88 T HA 0.400 4.750 4.350 0.000 0.000 0.305 88 T C 0.456 175.054 174.700 -0.169 0.000 1.119 88 T CA -0.187 61.695 62.100 -0.363 0.000 1.008 88 T CB 1.675 70.207 68.868 -0.560 0.000 1.129 88 T HN 0.707 nan 8.240 nan 0.000 0.480 89 T N 0.325 114.825 114.554 -0.090 0.000 3.092 89 T HA 0.297 4.648 4.350 0.000 0.000 0.258 89 T C 0.399 175.087 174.700 -0.019 0.000 1.031 89 T CA -0.149 61.926 62.100 -0.042 0.000 0.925 89 T CB -0.053 68.802 68.868 -0.020 0.000 1.036 89 T HN 0.358 nan 8.240 nan 0.000 0.544 90 V N 2.444 122.346 119.914 -0.019 0.000 2.387 90 V HA 0.563 4.683 4.120 0.000 0.000 0.260 90 V C 1.480 177.582 176.094 0.013 0.000 1.054 90 V CA 0.563 62.870 62.300 0.012 0.000 0.967 90 V CB -0.352 31.495 31.823 0.040 0.000 1.036 90 V HN 0.807 nan 8.190 nan 0.000 0.481 91 G N 3.884 112.691 108.800 0.013 0.000 2.132 91 G HA2 -0.145 3.815 3.960 0.000 0.000 0.228 91 G HA3 -0.145 3.815 3.960 0.000 0.000 0.228 91 G C 0.561 175.466 174.900 0.008 0.000 1.000 91 G CA -0.230 44.878 45.100 0.013 0.000 0.693 91 G HN 1.335 nan 8.290 nan 0.000 0.515 92 G N -0.172 108.630 108.800 0.004 0.000 2.368 92 G HA2 0.275 4.236 3.960 0.000 0.000 0.233 92 G HA3 0.275 4.236 3.960 0.000 0.000 0.233 92 G C 0.360 175.261 174.900 0.002 0.000 1.267 92 G CA 0.423 45.525 45.100 0.004 0.000 0.873 92 G HN 0.579 nan 8.290 nan 0.000 0.539 93 N N 1.689 120.388 118.700 -0.001 0.000 2.399 93 N HA 0.227 4.968 4.740 0.000 0.000 0.259 93 N C 1.390 176.893 175.510 -0.012 0.000 1.160 93 N CA 0.209 53.253 53.050 -0.009 0.000 0.946 93 N CB 1.040 39.517 38.487 -0.016 0.000 1.156 93 N HN 0.472 nan 8.380 nan 0.000 0.489 94 A N 4.056 126.870 122.820 -0.010 0.000 2.024 94 A HA -0.132 4.188 4.320 0.000 0.000 0.220 94 A C 2.019 179.591 177.584 -0.020 0.000 1.164 94 A CA 1.784 53.815 52.037 -0.010 0.000 0.643 94 A CB -0.610 18.386 19.000 -0.007 0.000 0.806 94 A HN 0.737 nan 8.150 nan 0.000 0.451 95 A N -0.491 122.313 122.820 -0.027 0.000 2.125 95 A HA 0.077 4.397 4.320 0.000 0.000 0.219 95 A C 1.876 179.428 177.584 -0.054 0.000 1.156 95 A CA 1.182 53.195 52.037 -0.039 0.000 0.671 95 A CB -0.466 18.511 19.000 -0.039 0.000 0.794 95 A HN 0.502 nan 8.150 nan 0.000 0.459 96 L N -1.170 120.023 121.223 -0.050 0.000 2.554 96 L HA 0.232 4.572 4.340 0.000 0.000 0.226 96 L C 1.484 178.322 176.870 -0.053 0.000 1.137 96 L CA 0.222 55.023 54.840 -0.066 0.000 0.863 96 L CB -1.035 40.985 42.059 -0.065 0.000 0.985 96 L HN 0.582 nan 8.230 nan 0.000 0.451 97 G N 0.733 109.513 108.800 -0.034 0.000 2.752 97 G HA2 -0.331 3.629 3.960 0.000 0.000 0.234 97 G HA3 -0.331 3.629 3.960 0.000 0.000 0.234 97 G C 0.371 175.275 174.900 0.006 0.000 1.367 97 G CA 0.113 45.201 45.100 -0.020 0.000 0.879 97 G HN 0.216 nan 8.290 nan 0.000 0.563 98 N N 0.563 119.273 118.700 0.017 0.000 2.223 98 N HA -0.030 4.710 4.740 0.000 0.000 0.185 98 N C 1.953 177.493 175.510 0.051 0.000 1.016 98 N CA 1.842 54.911 53.050 0.033 0.000 0.863 98 N CB -0.078 38.436 38.487 0.046 0.000 0.983 98 N HN 0.744 nan 8.380 nan 0.000 0.429 99 E N -0.488 119.756 120.200 0.073 0.000 2.476 99 E HA 0.174 4.524 4.350 0.000 0.000 0.199 99 E C 0.868 177.635 176.600 0.279 0.000 1.021 99 E CA -0.252 56.249 56.400 0.167 0.000 0.907 99 E CB 0.527 30.344 29.700 0.196 0.000 0.974 99 E HN 0.166 nan 8.360 nan 0.000 0.489 100 G N 0.951 109.842 108.800 0.153 0.000 2.562 100 G HA2 0.378 4.338 3.960 0.000 0.000 0.275 100 G HA3 0.378 4.338 3.960 0.000 0.000 0.275 100 G C -0.748 174.272 174.900 0.202 0.000 1.196 100 G CA -0.204 44.971 45.100 0.126 0.000 0.908 100 G HN 0.169 nan 8.290 nan 0.000 0.524 101 Y N -2.139 118.197 120.300 0.059 0.000 2.662 101 Y HA 0.512 5.063 4.550 0.000 0.000 0.334 101 Y C -1.419 174.494 175.900 0.021 0.000 1.185 101 Y CA -1.630 56.482 58.100 0.020 0.000 1.074 101 Y CB 0.965 39.425 38.460 -0.000 0.000 1.330 101 Y HN 0.389 nan 8.280 nan 0.000 0.458 102 D N 2.201 122.658 120.400 0.095 0.000 2.185 102 D HA 0.489 5.129 4.640 0.000 0.000 0.247 102 D C -1.495 174.930 176.300 0.207 0.000 1.027 102 D CA -0.273 53.771 54.000 0.074 0.000 0.861 102 D CB 2.760 43.578 40.800 0.031 0.000 1.202 102 D HN 0.593 nan 8.370 nan 0.000 0.453 103 L N 3.104 124.439 121.223 0.187 0.000 2.457 103 L HA 0.467 4.807 4.340 0.000 0.000 0.266 103 L C -1.531 175.380 176.870 0.067 0.000 0.979 103 L CA -0.329 54.591 54.840 0.134 0.000 0.857 103 L CB 0.984 43.152 42.059 0.181 0.000 1.213 103 L HN 0.313 nan 8.230 nan 0.000 0.418 104 I N 4.030 124.609 120.570 0.015 0.000 2.418 104 I HA 0.415 4.586 4.170 0.000 0.000 0.287 104 I C -0.343 175.725 176.117 -0.082 0.000 1.008 104 I CA -0.324 60.972 61.300 -0.008 0.000 1.104 104 I CB 2.114 40.118 38.000 0.007 0.000 1.264 104 I HN 0.488 nan 8.210 nan 0.000 0.438 105 T N 4.131 118.610 114.554 -0.124 0.000 2.770 105 T HA 0.467 4.817 4.350 0.000 0.000 0.283 105 T C 0.182 174.626 174.700 -0.427 0.000 0.988 105 T CA -0.573 61.393 62.100 -0.223 0.000 0.957 105 T CB 1.304 70.077 68.868 -0.158 0.000 0.930 105 T HN 0.732 nan 8.240 nan 0.000 0.443 106 T N -0.170 114.157 114.554 -0.378 0.000 2.919 106 T HA 0.440 4.790 4.350 0.000 0.000 0.282 106 T C 1.501 176.144 174.700 -0.095 0.000 1.020 106 T CA -0.760 61.024 62.100 -0.527 0.000 0.994 106 T CB 1.213 69.985 68.868 -0.160 0.000 1.180 106 T HN 0.200 nan 8.240 nan 0.000 0.566 107 S N 0.175 115.926 115.700 0.086 0.000 2.399 107 S HA -0.069 4.401 4.470 0.000 0.000 0.231 107 S C 1.707 176.427 174.600 0.199 0.000 1.022 107 S CA 1.405 59.715 58.200 0.184 0.000 0.983 107 S CB -0.605 62.695 63.200 0.167 0.000 0.803 107 S HN 0.771 nan 8.310 nan 0.000 0.480 108 N N -0.206 118.599 118.700 0.176 0.000 2.356 108 N HA 0.153 4.893 4.740 0.000 0.000 0.178 108 N C 0.368 176.061 175.510 0.306 0.000 1.075 108 N CA 0.099 53.250 53.050 0.169 0.000 0.889 108 N CB 0.476 39.007 38.487 0.073 0.000 0.999 108 N HN 0.259 nan 8.380 nan 0.000 0.464 109 Q N 0.567 120.533 119.800 0.276 0.000 2.386 109 Q HA 0.321 4.661 4.340 0.000 0.000 0.274 109 Q C -2.007 173.866 176.000 -0.212 0.000 1.011 109 Q CA -0.497 55.359 55.803 0.089 0.000 0.867 109 Q CB 2.126 30.875 28.738 0.018 0.000 1.409 109 Q HN -0.153 nan 8.270 nan 0.000 0.395 110 V N 2.678 122.328 119.914 -0.439 0.000 2.394 110 V HA 0.534 4.654 4.120 0.000 0.000 0.282 110 V C -0.508 175.501 176.094 -0.142 0.000 1.031 110 V CA -0.129 61.923 62.300 -0.413 0.000 0.881 110 V CB 1.595 33.062 31.823 -0.594 0.000 0.982 110 V HN 0.816 nan 8.190 nan 0.000 0.451 111 T N 6.555 121.061 114.554 -0.080 0.000 2.847 111 T HA 0.492 4.842 4.350 0.000 0.000 0.291 111 T C -0.613 174.062 174.700 -0.042 0.000 0.998 111 T CA -0.265 61.837 62.100 0.003 0.000 0.967 111 T CB 1.234 70.155 68.868 0.088 0.000 0.954 111 T HN 0.473 nan 8.240 nan 0.000 0.441 112 L N 3.803 124.972 121.223 -0.089 0.000 2.280 112 L HA 0.566 4.906 4.340 0.000 0.000 0.287 112 L C -0.566 176.245 176.870 -0.097 0.000 1.023 112 L CA -0.285 54.508 54.840 -0.077 0.000 0.819 112 L CB 0.893 42.873 42.059 -0.132 0.000 1.212 112 L HN 0.602 nan 8.230 nan 0.000 0.420 113 T N 4.438 118.979 114.554 -0.021 0.000 2.786 113 T HA 0.756 5.106 4.350 0.000 0.000 0.283 113 T C -0.222 174.494 174.700 0.027 0.000 0.992 113 T CA -0.420 61.662 62.100 -0.030 0.000 0.954 113 T CB 1.558 70.418 68.868 -0.013 0.000 0.934 113 T HN 0.679 nan 8.240 nan 0.000 0.440 114 A N 2.938 125.761 122.820 0.005 0.000 2.486 114 A HA 0.674 4.994 4.320 0.000 0.000 0.289 114 A C 0.593 178.184 177.584 0.012 0.000 1.176 114 A CA -0.949 51.111 52.037 0.039 0.000 0.757 114 A CB 1.019 20.046 19.000 0.044 0.000 1.337 114 A HN 0.753 nan 8.150 nan 0.000 0.423 115 N N -0.350 118.361 118.700 0.019 0.000 2.333 115 N HA 0.045 4.785 4.740 0.000 0.000 0.178 115 N C -0.042 175.470 175.510 0.004 0.000 1.018 115 N CA 0.927 53.982 53.050 0.009 0.000 0.882 115 N CB 0.129 38.623 38.487 0.012 0.000 0.984 115 N HN 0.378 nan 8.380 nan 0.000 0.434 116 K N -0.619 119.779 120.400 -0.003 0.000 2.482 116 K HA 0.259 4.580 4.320 0.000 0.000 0.257 116 K C -2.144 174.421 176.600 -0.058 0.000 0.969 116 K CA -1.923 54.354 56.287 -0.016 0.000 0.842 116 K CB 1.917 34.412 32.500 -0.010 0.000 1.359 116 K HN -0.327 nan 8.250 nan 0.000 0.441 117 P HA -0.234 nan 4.420 nan 0.000 0.216 117 P C 1.122 178.192 177.300 -0.383 0.000 1.154 117 P CA 1.424 64.448 63.100 -0.126 0.000 0.865 117 P CB 0.373 32.068 31.700 -0.008 0.000 0.789 118 E N -0.540 119.343 120.200 -0.528 0.000 2.097 118 E HA -0.193 4.157 4.350 0.000 0.000 0.196 118 E C 2.148 178.582 176.600 -0.277 0.000 1.000 118 E CA 1.642 57.600 56.400 -0.736 0.000 0.804 118 E CB -0.960 28.557 29.700 -0.305 0.000 0.740 118 E HN 0.194 nan 8.360 nan 0.000 0.454 119 G N 0.041 108.777 108.800 -0.106 0.000 2.422 119 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 119 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 119 G C 1.616 176.488 174.900 -0.046 0.000 1.140 119 G CA 0.752 45.873 45.100 0.035 0.000 0.775 119 G HN 0.227 nan 8.290 nan 0.000 0.545 120 V N 0.371 120.221 119.914 -0.107 0.000 2.358 120 V HA -0.112 4.008 4.120 0.000 0.000 0.246 120 V C 2.283 178.256 176.094 -0.201 0.000 1.047 120 V CA 1.688 63.897 62.300 -0.152 0.000 1.035 120 V CB -0.654 31.102 31.823 -0.112 0.000 0.658 120 V HN 0.375 nan 8.190 nan 0.000 0.452 121 F N 1.442 121.214 119.950 -0.296 0.000 2.095 121 F HA -0.202 4.326 4.527 0.001 0.000 0.298 121 F C 2.665 178.312 175.800 -0.255 0.000 1.104 121 F CA 1.776 59.627 58.000 -0.249 0.000 1.232 121 F CB -0.255 38.603 39.000 -0.236 0.000 0.987 121 F HN -0.030 nan 8.300 nan 0.000 0.475 122 R N 0.449 120.815 120.500 -0.224 0.000 2.081 122 R HA -0.099 4.241 4.340 0.000 0.000 0.235 122 R C 2.547 178.455 176.300 -0.653 0.000 1.131 122 R CA 1.263 57.174 56.100 -0.314 0.000 0.960 122 R CB -1.916 28.404 30.300 0.035 0.000 0.856 122 R HN 0.488 nan 8.270 nan 0.000 0.436 123 G N 1.004 109.259 108.800 -0.908 0.000 2.432 123 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 123 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 123 G C 1.241 175.655 174.900 -0.810 0.000 1.135 123 G CA 0.659 44.853 45.100 -1.510 0.000 0.767 123 G HN 0.427 nan 8.290 nan 0.000 0.550 124 N N -0.013 118.311 118.700 -0.626 0.000 2.289 124 N HA -0.116 4.624 4.740 0.000 0.000 0.184 124 N C 2.230 177.428 175.510 -0.521 0.000 1.016 124 N CA 0.722 53.467 53.050 -0.507 0.000 0.872 124 N CB 0.023 38.228 38.487 -0.471 0.000 0.973 124 N HN 0.213 nan 8.380 nan 0.000 0.433 125 Q N 0.046 119.472 119.800 -0.624 0.000 2.119 125 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 125 Q C 1.954 177.704 176.000 -0.415 0.000 0.972 125 Q CA 1.161 56.645 55.803 -0.533 0.000 0.847 125 Q CB -0.743 27.658 28.738 -0.561 0.000 0.903 125 Q HN 0.367 nan 8.270 nan 0.000 0.433 126 T N 2.092 116.396 114.554 -0.416 0.000 2.777 126 T HA -0.093 4.257 4.350 0.000 0.000 0.266 126 T C 1.850 176.404 174.700 -0.243 0.000 1.040 126 T CA 0.839 62.764 62.100 -0.292 0.000 1.141 126 T CB -0.284 68.456 68.868 -0.213 0.000 0.868 126 T HN 0.107 nan 8.240 nan 0.000 0.444 127 L N 1.364 122.423 121.223 -0.274 0.000 2.042 127 L HA -0.023 4.318 4.340 0.000 0.000 0.210 127 L C 2.058 178.819 176.870 -0.180 0.000 1.076 127 L CA 1.562 56.276 54.840 -0.210 0.000 0.749 127 L CB -0.941 40.980 42.059 -0.231 0.000 0.893 127 L HN 0.182 nan 8.230 nan 0.000 0.432 128 L N -0.707 120.385 121.223 -0.218 0.000 2.187 128 L HA -0.212 4.128 4.340 0.000 0.000 0.213 128 L C 2.430 179.211 176.870 -0.148 0.000 1.100 128 L CA 1.622 56.347 54.840 -0.190 0.000 0.765 128 L CB -1.019 40.901 42.059 -0.232 0.000 0.904 128 L HN 0.556 nan 8.230 nan 0.000 0.437 129 Q N -1.205 118.504 119.800 -0.151 0.000 2.424 129 Q HA 0.006 4.346 4.340 0.000 0.000 0.204 129 Q C 2.168 178.118 176.000 -0.083 0.000 0.933 129 Q CA 0.225 55.965 55.803 -0.103 0.000 0.929 129 Q CB 0.384 29.068 28.738 -0.090 0.000 1.037 129 Q HN 0.485 nan 8.270 nan 0.000 0.511 130 L N 0.008 121.181 121.223 -0.083 0.000 2.270 130 L HA 0.062 4.402 4.340 0.000 0.000 0.210 130 L C 0.793 177.677 176.870 0.025 0.000 1.104 130 L CA 0.156 54.975 54.840 -0.034 0.000 0.804 130 L CB 0.116 42.157 42.059 -0.032 0.000 0.937 130 L HN 0.170 nan 8.230 nan 0.000 0.450 131 L N 0.092 121.329 121.223 0.023 0.000 2.464 131 L HA 0.146 4.486 4.340 0.000 0.000 0.264 131 L C -1.969 174.967 176.870 0.110 0.000 1.199 131 L CA -1.738 53.162 54.840 0.099 0.000 0.818 131 L CB -0.047 42.058 42.059 0.077 0.000 1.102 131 L HN -0.214 nan 8.230 nan 0.000 0.473 132 P HA 0.025 nan 4.420 nan 0.000 0.269 132 P C -0.905 176.472 177.300 0.129 0.000 1.209 132 P CA -0.291 62.888 63.100 0.132 0.000 0.776 132 P CB 0.511 32.276 31.700 0.109 0.000 0.876 133 A N 2.570 125.411 122.820 0.035 0.000 2.567 133 A HA 0.375 4.695 4.320 0.000 0.000 0.240 133 A C 1.516 179.149 177.584 0.082 0.000 1.053 133 A CA 1.168 53.208 52.037 0.005 0.000 0.755 133 A CB -1.388 17.583 19.000 -0.047 0.000 0.978 133 A HN 0.848 nan 8.150 nan 0.000 0.507 134 G N 1.393 110.253 108.800 0.099 0.000 2.481 134 G HA2 -0.200 3.760 3.960 0.000 0.000 0.200 134 G HA3 -0.200 3.760 3.960 0.000 0.000 0.200 134 G C 0.910 175.939 174.900 0.214 0.000 1.012 134 G CA 0.487 45.704 45.100 0.195 0.000 0.676 134 G HN 1.088 nan 8.290 nan 0.000 0.488 135 I N 2.111 122.784 120.570 0.171 0.000 2.567 135 I HA 0.096 4.266 4.170 0.000 0.000 0.257 135 I C 2.090 178.111 176.117 -0.161 0.000 1.184 135 I CA 2.193 63.400 61.300 -0.155 0.000 1.451 135 I CB 0.016 37.921 38.000 -0.157 0.000 1.089 135 I HN 0.372 nan 8.210 nan 0.000 0.441 136 E N -0.071 120.073 120.200 -0.093 0.000 2.481 136 E HA -0.045 4.305 4.350 0.000 0.000 0.195 136 E C 0.872 177.423 176.600 -0.081 0.000 1.047 136 E CA 0.136 56.473 56.400 -0.105 0.000 0.867 136 E CB -0.182 29.457 29.700 -0.103 0.000 0.858 136 E HN 0.185 nan 8.360 nan 0.000 0.513 137 K N 0.855 121.220 120.400 -0.058 0.000 2.355 137 K HA 0.077 4.398 4.320 0.000 0.000 0.270 137 K C 0.052 176.616 176.600 -0.060 0.000 1.003 137 K CA 0.275 56.538 56.287 -0.038 0.000 0.957 137 K CB 0.327 32.826 32.500 -0.003 0.000 0.939 137 K HN -0.006 nan 8.250 nan 0.000 0.482 138 N N 0.041 118.715 118.700 -0.043 0.000 2.336 138 N HA 0.002 4.742 4.740 0.000 0.000 0.189 138 N C -0.815 174.671 175.510 -0.039 0.000 1.113 138 N CA 0.137 53.160 53.050 -0.045 0.000 0.858 138 N CB 0.421 38.889 38.487 -0.033 0.000 0.970 138 N HN 0.655 nan 8.380 nan 0.000 0.471 139 T N -2.977 111.558 114.554 -0.031 0.000 2.906 139 T HA 0.427 4.777 4.350 0.000 0.000 0.295 139 T C -0.065 174.625 174.700 -0.017 0.000 1.075 139 T CA -0.872 61.216 62.100 -0.021 0.000 1.005 139 T CB 1.762 70.625 68.868 -0.007 0.000 1.136 139 T HN -0.318 nan 8.240 nan 0.000 0.498 140 V N 1.931 121.839 119.914 -0.011 0.000 2.599 140 V HA 0.221 4.341 4.120 0.000 0.000 0.300 140 V C 0.213 176.339 176.094 0.053 0.000 1.034 140 V CA -0.231 62.072 62.300 0.004 0.000 1.115 140 V CB 0.654 32.480 31.823 0.005 0.000 0.934 140 V HN 0.762 nan 8.190 nan 0.000 0.485 141 V N 5.581 125.573 119.914 0.128 0.000 2.398 141 V HA 0.464 4.584 4.120 0.000 0.000 0.286 141 V C 0.326 176.516 176.094 0.160 0.000 1.026 141 V CA -0.276 62.126 62.300 0.169 0.000 0.868 141 V CB 1.829 33.826 31.823 0.291 0.000 0.982 141 V HN 1.045 nan 8.190 nan 0.000 0.443 142 S N 2.863 118.592 115.700 0.050 0.000 2.651 142 S HA 0.758 5.229 4.470 0.000 0.000 0.291 142 S C 0.925 175.475 174.600 -0.082 0.000 1.141 142 S CA 0.092 58.293 58.200 0.002 0.000 1.027 142 S CB 1.616 64.821 63.200 0.009 0.000 1.043 142 S HN 2.112 nan 8.310 nan 0.000 0.530 143 G N -0.411 108.318 108.800 -0.118 0.000 2.143 143 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 143 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 143 G C -0.163 174.587 174.900 -0.250 0.000 0.991 143 G CA 0.123 45.134 45.100 -0.148 0.000 0.689 143 G HN 1.265 nan 8.290 nan 0.000 0.522 144 V N 0.737 120.384 119.914 -0.445 0.000 2.444 144 V HA 0.453 4.574 4.120 0.000 0.000 0.294 144 V C 0.483 176.012 176.094 -0.941 0.000 1.022 144 V CA -0.716 61.175 62.300 -0.682 0.000 0.850 144 V CB 1.819 33.097 31.823 -0.908 0.000 0.992 144 V HN 0.443 nan 8.190 nan 0.000 0.426 145 Q N 3.610 123.076 119.800 -0.556 0.000 2.297 145 Q HA 0.138 4.478 4.340 0.000 0.000 0.267 145 Q C -1.056 174.720 176.000 -0.374 0.000 1.006 145 Q CA -0.252 55.306 55.803 -0.407 0.000 0.896 145 Q CB 0.638 29.269 28.738 -0.178 0.000 1.186 145 Q HN 0.747 nan 8.270 nan 0.000 0.392 146 W N 6.045 127.365 121.300 0.034 0.000 2.072 146 W HA 0.317 4.978 4.660 0.001 0.000 0.413 146 W C -0.227 176.336 176.519 0.073 0.000 0.865 146 W CA -0.850 56.523 57.345 0.047 0.000 1.579 146 W CB 0.191 29.691 29.460 0.068 0.000 1.720 146 W HN 0.314 nan 8.180 nan 0.000 0.301 147 V N 0.840 120.893 119.914 0.232 0.000 2.732 147 V HA 0.704 4.824 4.120 0.000 0.000 0.310 147 V C -0.340 175.889 176.094 0.226 0.000 1.053 147 V CA -1.454 60.962 62.300 0.193 0.000 0.957 147 V CB 2.087 33.969 31.823 0.099 0.000 1.018 147 V HN 0.244 nan 8.190 nan 0.000 0.452 148 I N 3.696 124.424 120.570 0.263 0.000 2.533 148 I HA 0.486 4.656 4.170 0.000 0.000 0.290 148 I C -2.552 173.678 176.117 0.188 0.000 1.056 148 I CA -2.180 59.246 61.300 0.209 0.000 1.057 148 I CB 2.945 41.057 38.000 0.187 0.000 1.240 148 I HN 0.513 nan 8.210 nan 0.000 0.423 149 P HA 0.015 nan 4.420 nan 0.000 0.271 149 P C -0.568 176.834 177.300 0.171 0.000 1.218 149 P CA 0.033 63.228 63.100 0.158 0.000 0.780 149 P CB 0.381 32.168 31.700 0.145 0.000 0.901 150 H N 1.649 120.773 119.070 0.090 0.000 3.157 150 H HA 0.173 4.729 4.556 0.000 0.000 0.299 150 H C 0.094 175.450 175.328 0.047 0.000 0.961 150 H CA 1.251 57.341 56.048 0.070 0.000 1.428 150 H CB 0.044 29.836 29.762 0.051 0.000 1.459 150 H HN 0.458 nan 8.280 nan 0.000 0.566 151 S N 3.263 119.046 115.700 0.138 0.000 2.588 151 S HA 0.279 4.749 4.470 0.000 0.000 0.269 151 S C -1.135 173.531 174.600 0.109 0.000 1.157 151 S CA -1.283 56.995 58.200 0.131 0.000 0.824 151 S CB 1.756 65.076 63.200 0.200 0.000 1.126 151 S HN 0.761 nan 8.310 nan 0.000 0.464 152 N N -0.060 118.706 118.700 0.110 0.000 2.430 152 N HA 0.671 5.411 4.740 0.000 0.000 0.290 152 N C -1.780 173.816 175.510 0.143 0.000 1.063 152 N CA -0.530 52.579 53.050 0.099 0.000 0.883 152 N CB 1.059 39.586 38.487 0.066 0.000 1.465 152 N HN 0.700 nan 8.380 nan 0.000 0.493 153 I N 2.003 122.659 120.570 0.144 0.000 2.509 153 I HA 0.415 4.585 4.170 0.000 0.000 0.293 153 I C -0.412 175.727 176.117 0.037 0.000 1.020 153 I CA -0.666 60.722 61.300 0.146 0.000 1.088 153 I CB 2.024 40.138 38.000 0.190 0.000 1.267 153 I HN 0.523 nan 8.210 nan 0.000 0.430 154 S N 3.338 119.025 115.700 -0.022 0.000 2.536 154 S HA 0.815 5.285 4.470 0.000 0.000 0.298 154 S C -1.207 173.263 174.600 -0.217 0.000 1.083 154 S CA -0.604 57.513 58.200 -0.137 0.000 0.995 154 S CB 2.591 65.744 63.200 -0.077 0.000 1.058 154 S HN 0.590 nan 8.310 nan 0.000 0.488 155 D N -0.020 120.131 120.400 -0.414 0.000 2.654 155 D HA 0.558 5.198 4.640 0.000 0.000 0.231 155 D C -1.661 174.507 176.300 -0.221 0.000 1.239 155 D CA -0.341 53.478 54.000 -0.301 0.000 0.790 155 D CB 1.961 42.497 40.800 -0.439 0.000 1.480 155 D HN 0.904 nan 8.370 nan 0.000 0.442 156 K N 0.116 120.452 120.400 -0.107 0.000 2.597 156 K HA 0.624 4.945 4.320 0.000 0.000 0.282 156 K C -3.165 172.857 176.600 -0.963 0.000 0.975 156 K CA -1.416 54.672 56.287 -0.331 0.000 0.867 156 K CB 2.514 34.860 32.500 -0.257 0.000 1.465 156 K HN 0.044 nan 8.250 nan 0.000 0.417 157 P HA 0.123 nan 4.420 nan 0.000 0.281 157 P C -0.339 176.519 177.300 -0.736 0.000 1.249 157 P CA -0.160 62.005 63.100 -1.559 0.000 0.810 157 P CB 1.784 32.818 31.700 -1.111 0.000 1.008 158 E N 1.594 121.448 120.200 -0.576 0.000 2.076 158 E HA -0.048 4.302 4.350 0.000 0.000 0.190 158 E C -0.278 175.975 176.600 -0.578 0.000 0.979 158 E CA 1.347 57.457 56.400 -0.483 0.000 0.807 158 E CB -0.320 29.147 29.700 -0.388 0.000 0.761 158 E HN 0.452 nan 8.360 nan 0.000 0.454 159 Y N 0.075 120.280 120.300 -0.159 0.000 2.409 159 Y HA 0.275 4.825 4.550 0.000 0.000 0.339 159 Y C 1.105 176.970 175.900 -0.059 0.000 1.033 159 Y CA -0.623 57.437 58.100 -0.067 0.000 1.094 159 Y CB 1.630 40.077 38.460 -0.022 0.000 1.210 159 Y HN -0.039 nan 8.280 nan 0.000 0.456 160 E N 1.698 121.988 120.200 0.151 0.000 2.152 160 E HA -0.187 4.163 4.350 0.000 0.000 0.192 160 E C -0.570 176.028 176.600 -0.003 0.000 0.983 160 E CA 0.716 57.174 56.400 0.097 0.000 0.818 160 E CB 0.209 30.043 29.700 0.224 0.000 0.758 160 E HN 0.608 nan 8.360 nan 0.000 0.467 161 Y N 0.724 120.880 120.300 -0.239 0.000 2.369 161 Y HA 0.355 4.905 4.550 -0.000 0.000 0.337 161 Y C -1.013 174.810 175.900 -0.128 0.000 0.961 161 Y CA -0.688 57.178 58.100 -0.389 0.000 1.186 161 Y CB 0.752 38.639 38.460 -0.955 0.000 1.139 161 Y HN -0.212 nan 8.280 nan 0.000 0.494 162 R N 4.680 125.066 120.500 -0.191 0.000 2.487 162 R HA 0.495 4.836 4.340 0.000 0.000 0.288 162 R C -0.377 175.876 176.300 -0.079 0.000 1.394 162 R CA -0.613 55.491 56.100 0.007 0.000 1.155 162 R CB 1.230 31.602 30.300 0.119 0.000 1.156 162 R HN 0.822 nan 8.270 nan 0.000 0.553 163 G N 1.394 110.202 108.800 0.013 0.000 2.511 163 G HA2 0.642 4.602 3.960 0.000 0.000 0.318 163 G HA3 0.642 4.602 3.960 0.000 0.000 0.318 163 G C -1.677 173.296 174.900 0.121 0.000 1.210 163 G CA -0.533 44.578 45.100 0.018 0.000 0.969 163 G HN 0.267 nan 8.290 nan 0.000 0.484 164 L N 0.572 121.876 121.223 0.135 0.000 2.385 164 L HA 0.724 5.064 4.340 0.000 0.000 0.273 164 L C -0.382 176.488 176.870 -0.000 0.000 0.990 164 L CA -0.850 54.055 54.840 0.107 0.000 0.821 164 L CB 1.981 44.154 42.059 0.191 0.000 1.279 164 L HN 0.579 nan 8.230 nan 0.000 0.412 165 M N 5.204 124.695 119.600 -0.181 0.000 2.238 165 M HA 0.461 4.942 4.480 0.000 0.000 0.350 165 M C -1.794 174.226 176.300 -0.467 0.000 1.138 165 M CA -0.865 54.141 55.300 -0.490 0.000 1.040 165 M CB 1.492 33.645 32.600 -0.745 0.000 1.639 165 M HN 0.698 nan 8.290 nan 0.000 0.451 166 L N 5.199 126.125 121.223 -0.494 0.000 2.313 166 L HA 0.437 4.777 4.340 0.000 0.000 0.283 166 L C -0.917 175.811 176.870 -0.238 0.000 1.013 166 L CA -0.104 54.581 54.840 -0.258 0.000 0.816 166 L CB 1.451 43.518 42.059 0.013 0.000 1.236 166 L HN 0.615 nan 8.230 nan 0.000 0.419 167 D N 3.485 123.780 120.400 -0.174 0.000 2.336 167 D HA 0.146 4.787 4.640 0.000 0.000 0.249 167 D C 0.686 177.143 176.300 0.262 0.000 1.213 167 D CA -0.054 53.960 54.000 0.024 0.000 0.870 167 D CB 1.136 41.951 40.800 0.025 0.000 1.076 167 D HN 0.387 nan 8.370 nan 0.000 0.483 168 V N 1.902 121.996 119.914 0.301 0.000 3.578 168 V HA 0.411 4.531 4.120 0.000 0.000 0.290 168 V C 1.514 177.819 176.094 0.352 0.000 1.376 168 V CA 0.569 63.109 62.300 0.399 0.000 1.083 168 V CB -0.003 32.082 31.823 0.438 0.000 0.911 168 V HN 0.434 nan 8.190 nan 0.000 0.433 169 A N 1.195 124.197 122.820 0.302 0.000 1.878 169 A HA 0.132 4.452 4.320 0.000 0.000 0.213 169 A C 2.288 179.985 177.584 0.187 0.000 1.192 169 A CA 1.084 53.261 52.037 0.234 0.000 0.619 169 A CB -0.314 18.824 19.000 0.230 0.000 0.837 169 A HN 0.430 nan 8.150 nan 0.000 0.446 170 R N -0.358 120.263 120.500 0.202 0.000 2.073 170 R HA 0.102 4.442 4.340 0.000 0.000 0.229 170 R C -0.126 176.081 176.300 -0.154 0.000 1.120 170 R CA 1.101 57.239 56.100 0.063 0.000 0.967 170 R CB -0.452 29.930 30.300 0.137 0.000 0.862 170 R HN 0.691 nan 8.270 nan 0.000 0.436 171 H N -2.499 116.689 119.070 0.196 0.000 2.717 171 H HA 0.301 4.857 4.556 0.000 0.000 0.366 171 H C -1.424 173.891 175.328 -0.022 0.000 1.132 171 H CA -0.948 55.138 56.048 0.063 0.000 1.180 171 H CB 1.574 31.345 29.762 0.015 0.000 1.678 171 H HN -0.067 nan 8.280 nan 0.000 0.537 172 F N 2.945 122.797 119.950 -0.164 0.000 2.399 172 F HA 0.429 4.956 4.527 0.000 0.000 0.342 172 F C -1.275 174.205 175.800 -0.534 0.000 1.106 172 F CA -0.525 57.367 58.000 -0.180 0.000 1.196 172 F CB 0.216 39.145 39.000 -0.118 0.000 1.163 172 F HN 0.359 nan 8.300 nan 0.000 0.547 173 F N 2.618 122.106 119.950 -0.769 0.000 2.532 173 F HA 0.375 4.902 4.527 0.000 0.000 0.321 173 F C 0.347 175.647 175.800 -0.834 0.000 1.089 173 F CA -0.869 56.806 58.000 -0.541 0.000 0.926 173 F CB 1.785 40.696 39.000 -0.148 0.000 1.168 173 F HN 0.564 nan 8.300 nan 0.000 0.459 174 T N -1.178 113.250 114.554 -0.210 0.000 2.802 174 T HA 0.171 4.521 4.350 0.000 0.000 0.305 174 T C 1.190 175.942 174.700 0.086 0.000 1.053 174 T CA -0.739 61.343 62.100 -0.031 0.000 1.058 174 T CB 1.006 69.919 68.868 0.077 0.000 0.988 174 T HN 0.373 nan 8.240 nan 0.000 0.539 175 V N 1.481 121.504 119.914 0.182 0.000 2.282 175 V HA -0.197 3.923 4.120 0.000 0.000 0.249 175 V C 2.559 178.612 176.094 -0.067 0.000 1.057 175 V CA 2.307 64.644 62.300 0.062 0.000 1.032 175 V CB -0.869 30.990 31.823 0.060 0.000 0.645 175 V HN 0.887 nan 8.190 nan 0.000 0.447 176 D N -0.313 120.059 120.400 -0.047 0.000 2.123 176 D HA -0.166 4.474 4.640 0.000 0.000 0.196 176 D C 2.251 178.499 176.300 -0.088 0.000 0.992 176 D CA 1.382 55.325 54.000 -0.096 0.000 0.833 176 D CB -0.195 40.577 40.800 -0.047 0.000 0.954 176 D HN 0.584 nan 8.370 nan 0.000 0.455 177 E N 0.031 120.220 120.200 -0.018 0.000 2.106 177 E HA -0.099 4.251 4.350 0.000 0.000 0.192 177 E C 2.276 178.850 176.600 -0.043 0.000 0.984 177 E CA 0.493 56.896 56.400 0.005 0.000 0.806 177 E CB 0.159 29.928 29.700 0.115 0.000 0.750 177 E HN 0.070 nan 8.360 nan 0.000 0.458 178 V N 1.498 121.385 119.914 -0.045 0.000 2.307 178 V HA -0.265 3.855 4.120 0.000 0.000 0.245 178 V C 2.103 178.054 176.094 -0.238 0.000 1.045 178 V CA 1.739 63.985 62.300 -0.089 0.000 1.024 178 V CB -0.375 31.428 31.823 -0.033 0.000 0.651 178 V HN 0.178 nan 8.190 nan 0.000 0.449 179 K N -0.192 120.028 120.400 -0.299 0.000 2.063 179 K HA -0.243 4.077 4.320 0.000 0.000 0.208 179 K C 2.392 178.858 176.600 -0.223 0.000 1.048 179 K CA 1.827 57.831 56.287 -0.472 0.000 0.928 179 K CB -0.276 31.667 32.500 -0.927 0.000 0.713 179 K HN 0.315 nan 8.250 nan 0.000 0.442 180 R N 0.886 121.290 120.500 -0.160 0.000 2.081 180 R HA -0.157 4.183 4.340 0.000 0.000 0.235 180 R C 2.213 178.497 176.300 -0.026 0.000 1.131 180 R CA 1.428 57.494 56.100 -0.056 0.000 0.960 180 R CB 0.068 30.342 30.300 -0.043 0.000 0.856 180 R HN 0.160 nan 8.270 nan 0.000 0.436 181 Q N 0.386 120.148 119.800 -0.063 0.000 2.119 181 Q HA -0.130 4.211 4.340 0.000 0.000 0.201 181 Q C 2.223 178.178 176.000 -0.075 0.000 0.972 181 Q CA 1.312 57.101 55.803 -0.024 0.000 0.847 181 Q CB -0.123 28.597 28.738 -0.031 0.000 0.903 181 Q HN 0.481 nan 8.270 nan 0.000 0.433 182 I N 0.903 121.328 120.570 -0.242 0.000 2.179 182 I HA -0.277 3.893 4.170 0.000 0.000 0.242 182 I C 2.109 178.208 176.117 -0.030 0.000 1.088 182 I CA 1.411 62.548 61.300 -0.272 0.000 1.357 182 I CB -0.264 37.521 38.000 -0.359 0.000 1.051 182 I HN 0.135 nan 8.210 nan 0.000 0.409 183 D N 1.025 121.470 120.400 0.074 0.000 2.084 183 D HA -0.165 4.475 4.640 0.000 0.000 0.194 183 D C 2.269 178.605 176.300 0.061 0.000 0.990 183 D CA 1.456 55.510 54.000 0.091 0.000 0.826 183 D CB -0.095 40.801 40.800 0.159 0.000 0.971 183 D HN 0.195 nan 8.370 nan 0.000 0.453 184 L N 0.071 121.341 121.223 0.078 0.000 2.012 184 L HA -0.157 4.183 4.340 0.000 0.000 0.210 184 L C 2.638 179.668 176.870 0.267 0.000 1.073 184 L CA 1.286 56.201 54.840 0.125 0.000 0.748 184 L CB -0.637 41.486 42.059 0.106 0.000 0.891 184 L HN 0.061 nan 8.230 nan 0.000 0.431 185 A N 0.275 123.256 122.820 0.268 0.000 1.940 185 A HA -0.240 4.080 4.320 0.000 0.000 0.219 185 A C 2.532 180.241 177.584 0.208 0.000 1.176 185 A CA 2.054 54.266 52.037 0.292 0.000 0.631 185 A CB -0.774 18.337 19.000 0.185 0.000 0.814 185 A HN 0.550 nan 8.150 nan 0.000 0.446 186 S N -0.255 115.517 115.700 0.120 0.000 2.419 186 S HA -0.268 4.202 4.470 0.000 0.000 0.235 186 S C 1.766 176.366 174.600 0.001 0.000 1.019 186 S CA 1.524 59.795 58.200 0.119 0.000 0.982 186 S CB -0.599 62.705 63.200 0.172 0.000 0.789 186 S HN 0.697 nan 8.310 nan 0.000 0.490 187 Q N -0.483 119.239 119.800 -0.131 0.000 2.437 187 Q HA 0.035 4.375 4.340 0.000 0.000 0.210 187 Q C 0.369 175.951 176.000 -0.696 0.000 0.972 187 Q CA 0.984 56.519 55.803 -0.447 0.000 0.903 187 Q CB -0.216 28.197 28.738 -0.542 0.000 0.967 187 Q HN 0.813 nan 8.270 nan 0.000 0.486 188 Y N -0.365 119.920 120.300 -0.025 0.000 2.636 188 Y HA 0.253 4.803 4.550 0.000 0.000 0.260 188 Y C -0.069 175.781 175.900 -0.082 0.000 1.177 188 Y CA -0.450 57.621 58.100 -0.049 0.000 1.209 188 Y CB 0.393 38.880 38.460 0.044 0.000 1.166 188 Y HN -0.092 nan 8.280 nan 0.000 0.531 189 K N -0.628 119.749 120.400 -0.039 0.000 3.341 189 K HA -0.181 4.139 4.320 0.000 0.000 0.305 189 K C -0.393 176.292 176.600 0.142 0.000 1.270 189 K CA 0.255 56.526 56.287 -0.026 0.000 0.897 189 K CB -1.481 30.813 32.500 -0.344 0.000 1.264 189 K HN 0.189 nan 8.250 nan 0.000 0.468 190 I N 2.559 123.219 120.570 0.150 0.000 2.683 190 I HA -0.078 4.093 4.170 0.000 0.000 0.286 190 I C 1.431 177.614 176.117 0.110 0.000 1.175 190 I CA 0.806 62.187 61.300 0.135 0.000 1.429 190 I CB 0.308 38.393 38.000 0.141 0.000 1.371 190 I HN 0.296 nan 8.210 nan 0.000 0.569 191 N N 4.742 123.471 118.700 0.049 0.000 2.160 191 N HA 0.074 4.814 4.740 0.000 0.000 0.226 191 N C -0.362 175.100 175.510 -0.080 0.000 1.256 191 N CA -0.214 52.851 53.050 0.024 0.000 0.890 191 N CB 0.780 39.307 38.487 0.068 0.000 1.116 191 N HN 0.338 nan 8.380 nan 0.000 0.517 192 K N 0.584 120.901 120.400 -0.138 0.000 2.498 192 K HA 0.369 4.690 4.320 0.000 0.000 0.254 192 K C -1.902 174.743 176.600 0.076 0.000 0.933 192 K CA -0.469 55.711 56.287 -0.179 0.000 0.806 192 K CB 2.014 34.056 32.500 -0.763 0.000 1.301 192 K HN 0.046 nan 8.250 nan 0.000 0.432 193 F N 2.587 122.525 119.950 -0.020 0.000 2.553 193 F HA 0.260 4.787 4.527 -0.000 0.000 0.335 193 F C -0.529 175.347 175.800 0.127 0.000 1.148 193 F CA -0.767 57.255 58.000 0.037 0.000 0.963 193 F CB 1.005 40.010 39.000 0.009 0.000 1.217 193 F HN 0.559 nan 8.300 nan 0.000 0.441 194 H N 7.356 126.181 119.070 -0.408 0.000 2.519 194 H HA 0.489 5.045 4.556 0.000 0.000 0.316 194 H C -0.999 173.966 175.328 -0.604 0.000 1.065 194 H CA -0.879 54.969 56.048 -0.333 0.000 1.264 194 H CB 0.949 30.614 29.762 -0.161 0.000 1.413 194 H HN 0.615 nan 8.280 nan 0.000 0.465 195 M N 5.003 124.494 119.600 -0.182 0.000 2.088 195 M HA 0.043 4.523 4.480 0.000 0.000 0.346 195 M C -0.786 175.491 176.300 -0.040 0.000 1.111 195 M CA -0.602 54.562 55.300 -0.227 0.000 1.017 195 M CB 1.037 33.630 32.600 -0.012 0.000 1.568 195 M HN 0.673 nan 8.290 nan 0.000 0.445 196 H N 4.121 123.041 119.070 -0.249 0.000 3.008 196 H HA 0.272 4.828 4.556 0.001 0.000 0.268 196 H C 0.200 175.509 175.328 -0.031 0.000 1.323 196 H CA 0.073 56.032 56.048 -0.149 0.000 1.401 196 H CB 0.280 29.885 29.762 -0.263 0.000 1.556 196 H HN 0.731 nan 8.280 nan 0.000 0.502 197 L N 2.952 124.048 121.223 -0.213 0.000 2.567 197 L HA 0.149 4.489 4.340 0.000 0.000 0.225 197 L C 0.186 176.843 176.870 -0.356 0.000 1.119 197 L CA 0.182 54.925 54.840 -0.161 0.000 0.871 197 L CB 0.068 42.020 42.059 -0.178 0.000 1.036 197 L HN 0.550 nan 8.230 nan 0.000 0.459 198 S N -2.557 112.860 115.700 -0.471 0.000 2.533 198 S HA 0.597 5.067 4.470 0.000 0.000 0.271 198 S C -1.086 173.394 174.600 -0.199 0.000 1.143 198 S CA -0.929 57.029 58.200 -0.403 0.000 0.891 198 S CB 3.127 65.861 63.200 -0.777 0.000 1.105 198 S HN 0.024 nan 8.310 nan 0.000 0.468 199 D N -0.300 120.133 120.400 0.054 0.000 3.376 199 D HA 0.247 4.887 4.640 0.000 0.000 0.344 199 D C -0.451 175.964 176.300 0.192 0.000 1.428 199 D CA -0.385 53.730 54.000 0.191 0.000 0.949 199 D CB 1.182 42.172 40.800 0.317 0.000 1.451 199 D HN 0.479 nan 8.370 nan 0.000 0.578 200 D N -0.231 120.279 120.400 0.183 0.000 2.183 200 D HA -0.090 4.550 4.640 0.000 0.000 0.203 200 D C 1.293 177.680 176.300 0.145 0.000 0.969 200 D CA 1.358 55.435 54.000 0.128 0.000 0.842 200 D CB 0.282 41.133 40.800 0.084 0.000 0.957 200 D HN 0.218 nan 8.370 nan 0.000 0.484 201 Q N -0.398 119.483 119.800 0.134 0.000 2.356 201 Q HA 0.354 4.694 4.340 0.000 0.000 0.205 201 Q C 0.612 176.668 176.000 0.093 0.000 0.901 201 Q CA 0.072 55.931 55.803 0.093 0.000 0.938 201 Q CB 1.557 30.325 28.738 0.049 0.000 1.081 201 Q HN 0.109 nan 8.270 nan 0.000 0.517 202 G N -0.937 107.944 108.800 0.136 0.000 2.556 202 G HA2 0.307 4.268 3.960 0.000 0.000 0.294 202 G HA3 0.307 4.268 3.960 0.000 0.000 0.294 202 G C -2.422 172.611 174.900 0.221 0.000 1.516 202 G CA -0.784 44.409 45.100 0.155 0.000 0.824 202 G HN 0.057 nan 8.290 nan 0.000 0.535 203 W N 2.829 124.160 121.300 0.053 0.000 2.532 203 W HA 0.583 5.243 4.660 -0.000 0.000 0.321 203 W C -0.483 176.078 176.519 0.070 0.000 1.037 203 W CA -0.990 56.395 57.345 0.067 0.000 1.220 203 W CB 1.852 31.352 29.460 0.067 0.000 1.361 203 W HN 0.472 nan 8.180 nan 0.000 0.468 204 R N 4.670 125.134 120.500 -0.059 0.000 2.476 204 R HA 0.170 4.510 4.340 0.000 0.000 0.276 204 R C -0.421 176.023 176.300 0.241 0.000 0.941 204 R CA -0.401 55.768 56.100 0.116 0.000 1.088 204 R CB 0.561 30.958 30.300 0.162 0.000 1.216 204 R HN 0.370 nan 8.270 nan 0.000 0.533 205 I N 1.142 121.826 120.570 0.190 0.000 2.436 205 I HA 0.184 4.355 4.170 0.000 0.000 0.289 205 I C -0.007 176.394 176.117 0.473 0.000 1.010 205 I CA -1.182 60.304 61.300 0.309 0.000 1.098 205 I CB 1.681 39.710 38.000 0.049 0.000 1.266 205 I HN -0.001 nan 8.210 nan 0.000 0.434 206 E N 7.613 128.075 120.200 0.437 0.000 2.558 206 E HA 0.055 4.406 4.350 0.000 0.000 0.255 206 E C -1.171 175.582 176.600 0.254 0.000 0.968 206 E CA 0.215 56.816 56.400 0.335 0.000 0.939 206 E CB 0.444 30.358 29.700 0.356 0.000 0.921 206 E HN 0.439 nan 8.360 nan 0.000 0.477 207 I N 6.311 127.010 120.570 0.216 0.000 2.437 207 I HA 0.088 4.258 4.170 0.000 0.000 0.279 207 I C 0.925 177.127 176.117 0.142 0.000 1.028 207 I CA -0.474 60.924 61.300 0.162 0.000 1.142 207 I CB 1.188 39.272 38.000 0.139 0.000 1.266 207 I HN 0.648 nan 8.210 nan 0.000 0.461 208 K N 2.448 122.917 120.400 0.115 0.000 2.147 208 K HA -0.132 4.189 4.320 0.000 0.000 0.205 208 K C 1.764 178.404 176.600 0.066 0.000 1.049 208 K CA 1.646 57.985 56.287 0.087 0.000 0.936 208 K CB 0.124 32.667 32.500 0.072 0.000 0.722 208 K HN 0.661 nan 8.250 nan 0.000 0.446 209 S N -0.491 115.261 115.700 0.086 0.000 2.489 209 S HA -0.086 4.384 4.470 0.000 0.000 0.228 209 S C 0.277 174.790 174.600 -0.145 0.000 0.995 209 S CA 0.072 58.274 58.200 0.003 0.000 0.934 209 S CB -0.200 63.039 63.200 0.066 0.000 0.771 209 S HN 0.345 nan 8.310 nan 0.000 0.522 210 W N 2.089 123.350 121.300 -0.065 0.000 1.890 210 W HA 0.455 5.114 4.660 -0.000 0.000 0.293 210 W C -2.352 174.221 176.519 0.090 0.000 0.895 210 W CA -2.085 55.221 57.345 -0.065 0.000 1.968 210 W CB 1.113 30.439 29.460 -0.222 0.000 2.198 210 W HN 0.061 nan 8.180 nan 0.000 0.401 211 P HA -0.172 nan 4.420 nan 0.000 0.222 211 P C 0.898 178.243 177.300 0.074 0.000 1.147 211 P CA 1.550 64.719 63.100 0.115 0.000 0.790 211 P CB 0.530 32.262 31.700 0.054 0.000 0.780 212 D N -0.509 119.976 120.400 0.142 0.000 2.348 212 D HA 0.004 4.644 4.640 0.000 0.000 0.216 212 D C 2.048 178.297 176.300 -0.086 0.000 0.970 212 D CA 0.357 54.293 54.000 -0.107 0.000 0.889 212 D CB -0.488 40.011 40.800 -0.501 0.000 0.912 212 D HN 0.217 nan 8.370 nan 0.000 0.524 213 L N 0.197 121.441 121.223 0.036 0.000 2.079 213 L HA -0.190 4.151 4.340 0.000 0.000 0.210 213 L C 2.001 178.775 176.870 -0.160 0.000 1.081 213 L CA 0.720 55.406 54.840 -0.257 0.000 0.752 213 L CB -0.177 41.432 42.059 -0.750 0.000 0.896 213 L HN 0.083 nan 8.230 nan 0.000 0.433 214 I N -1.006 119.481 120.570 -0.139 0.000 2.429 214 I HA -0.099 4.071 4.170 0.000 0.000 0.247 214 I C 2.526 178.494 176.117 -0.248 0.000 1.099 214 I CA 0.945 62.090 61.300 -0.258 0.000 1.422 214 I CB -1.121 36.550 38.000 -0.548 0.000 1.112 214 I HN 0.179 nan 8.210 nan 0.000 0.430 215 E N 0.719 120.803 120.200 -0.192 0.000 2.160 215 E HA -0.124 4.226 4.350 0.000 0.000 0.195 215 E C 2.227 178.749 176.600 -0.130 0.000 0.991 215 E CA 1.298 57.606 56.400 -0.154 0.000 0.810 215 E CB 0.171 29.798 29.700 -0.121 0.000 0.742 215 E HN 0.514 nan 8.360 nan 0.000 0.466 216 I N -1.232 119.257 120.570 -0.134 0.000 3.366 216 I HA 0.079 4.249 4.170 0.000 0.000 0.267 216 I C 2.241 178.316 176.117 -0.070 0.000 1.149 216 I CA 0.618 61.851 61.300 -0.112 0.000 1.436 216 I CB -0.263 37.647 38.000 -0.151 0.000 1.379 216 I HN -0.000 nan 8.210 nan 0.000 0.460 217 G N 0.690 109.456 108.800 -0.057 0.000 2.509 217 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 217 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 217 G C 1.586 176.539 174.900 0.088 0.000 1.124 217 G CA 1.102 46.221 45.100 0.032 0.000 0.776 217 G HN 0.473 nan 8.290 nan 0.000 0.547 218 S N -0.497 115.217 115.700 0.024 0.000 2.556 218 S HA 0.209 4.679 4.470 0.000 0.000 0.216 218 S C 1.573 176.151 174.600 -0.035 0.000 0.970 218 S CA -0.095 58.112 58.200 0.012 0.000 0.912 218 S CB 0.192 63.363 63.200 -0.049 0.000 0.790 218 S HN 0.067 nan 8.310 nan 0.000 0.504 219 K N 1.711 122.090 120.400 -0.034 0.000 2.505 219 K HA 0.335 4.655 4.320 0.000 0.000 0.192 219 K C 0.881 177.467 176.600 -0.022 0.000 1.025 219 K CA 0.326 56.590 56.287 -0.038 0.000 1.086 219 K CB 0.184 32.659 32.500 -0.042 0.000 0.840 219 K HN 0.550 nan 8.250 nan 0.000 0.514 220 G N 0.368 109.162 108.800 -0.010 0.000 2.921 220 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 220 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 220 G C -1.289 173.610 174.900 -0.002 0.000 1.370 220 G CA -0.506 44.592 45.100 -0.003 0.000 0.847 220 G HN 0.111 nan 8.290 nan 0.000 0.532 221 Q N -2.147 117.641 119.800 -0.019 0.000 2.907 221 Q HA 0.457 4.798 4.340 0.000 0.000 0.310 221 Q C -1.444 174.480 176.000 -0.125 0.000 0.861 221 Q CA -0.934 54.825 55.803 -0.073 0.000 0.769 221 Q CB 1.096 29.779 28.738 -0.091 0.000 1.465 221 Q HN 0.539 nan 8.270 nan 0.000 0.449 222 V N 1.308 121.057 119.914 -0.274 0.000 2.617 222 V HA 0.266 4.386 4.120 0.000 0.000 0.304 222 V C 1.466 177.501 176.094 -0.099 0.000 1.040 222 V CA 2.274 64.444 62.300 -0.217 0.000 1.149 222 V CB 0.103 31.755 31.823 -0.284 0.000 0.914 222 V HN 1.118 nan 8.190 nan 0.000 0.487 223 G N 3.205 112.006 108.800 0.002 0.000 2.176 223 G HA2 0.077 4.037 3.960 0.000 0.000 0.253 223 G HA3 0.077 4.037 3.960 0.000 0.000 0.253 223 G C 0.893 175.820 174.900 0.046 0.000 0.979 223 G CA 0.141 45.276 45.100 0.058 0.000 0.641 223 G HN 2.449 nan 8.290 nan 0.000 0.530 224 G N -1.492 107.320 108.800 0.020 0.000 2.819 224 G HA2 0.497 4.458 3.960 0.000 0.000 0.682 224 G HA3 0.497 4.458 3.960 0.000 0.000 0.682 224 G C 1.118 176.039 174.900 0.035 0.000 1.481 224 G CA 0.798 45.910 45.100 0.019 0.000 0.904 224 G HN 2.754 nan 8.290 nan 0.000 0.563 225 G N -0.327 108.488 108.800 0.026 0.000 2.373 225 G HA2 0.468 4.429 3.960 0.000 0.000 0.634 225 G HA3 0.468 4.429 3.960 0.000 0.000 0.634 225 G C -1.121 173.792 174.900 0.021 0.000 1.267 225 G CA 0.541 45.660 45.100 0.032 0.000 1.008 225 G HN 1.327 nan 8.290 nan 0.000 0.497 226 P HA 0.228 nan 4.420 nan 0.000 0.221 226 P C 1.636 178.925 177.300 -0.018 0.000 1.155 226 P CA 2.493 65.596 63.100 0.005 0.000 0.812 226 P CB 0.004 31.712 31.700 0.013 0.000 0.801 227 G N -0.031 108.765 108.800 -0.006 0.000 2.531 227 G HA2 0.165 4.125 3.960 0.000 0.000 0.274 227 G HA3 0.165 4.125 3.960 0.000 0.000 0.274 227 G C 0.160 174.917 174.900 -0.239 0.000 1.159 227 G CA 0.190 45.259 45.100 -0.052 0.000 0.969 227 G HN 0.781 nan 8.290 nan 0.000 0.554 228 G N -2.621 105.896 108.800 -0.472 0.000 2.368 228 G HA2 0.700 4.660 3.960 0.000 0.000 0.302 228 G HA3 0.700 4.660 3.960 0.000 0.000 0.302 228 G C -0.864 173.412 174.900 -1.041 0.000 1.329 228 G CA 0.419 44.919 45.100 -0.999 0.000 0.935 228 G HN 2.645 nan 8.290 nan 0.000 0.590 229 Y N -2.317 117.240 120.300 -1.238 0.000 2.713 229 Y HA 0.740 5.290 4.550 -0.000 0.000 0.335 229 Y C -1.942 173.741 175.900 -0.362 0.000 1.222 229 Y CA -2.007 55.710 58.100 -0.639 0.000 1.061 229 Y CB 0.837 39.172 38.460 -0.208 0.000 1.314 229 Y HN 0.771 nan 8.280 nan 0.000 0.453 230 Y N 1.424 121.822 120.300 0.164 0.000 2.331 230 Y HA 0.491 5.041 4.550 -0.000 0.000 0.338 230 Y C 0.763 176.741 175.900 0.130 0.000 0.992 230 Y CA -0.858 57.298 58.100 0.093 0.000 1.121 230 Y CB 1.512 40.144 38.460 0.286 0.000 1.184 230 Y HN 0.768 nan 8.280 nan 0.000 0.469 231 T N -1.054 113.574 114.554 0.124 0.000 2.795 231 T HA 0.010 4.360 4.350 0.000 0.000 0.314 231 T C 1.012 175.889 174.700 0.295 0.000 1.069 231 T CA -0.417 61.838 62.100 0.258 0.000 1.071 231 T CB 0.725 69.692 68.868 0.165 0.000 0.988 231 T HN 0.781 nan 8.240 nan 0.000 0.543 232 Q N 0.124 120.078 119.800 0.257 0.000 2.135 232 Q HA -0.142 4.199 4.340 0.000 0.000 0.204 232 Q C 2.306 178.450 176.000 0.240 0.000 0.981 232 Q CA 1.352 57.299 55.803 0.240 0.000 0.856 232 Q CB -0.063 28.780 28.738 0.175 0.000 0.902 232 Q HN 0.675 nan 8.270 nan 0.000 0.425 233 E N 1.029 121.338 120.200 0.181 0.000 2.077 233 E HA -0.183 4.168 4.350 0.000 0.000 0.193 233 E C 1.948 178.627 176.600 0.131 0.000 0.989 233 E CA 1.104 57.587 56.400 0.137 0.000 0.800 233 E CB -0.096 29.666 29.700 0.103 0.000 0.746 233 E HN 0.470 nan 8.360 nan 0.000 0.452 234 Q N -0.455 119.439 119.800 0.156 0.000 2.084 234 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 234 Q C 2.066 178.129 176.000 0.104 0.000 0.978 234 Q CA 1.182 57.065 55.803 0.133 0.000 0.844 234 Q CB -0.275 28.585 28.738 0.203 0.000 0.898 234 Q HN 0.219 nan 8.270 nan 0.000 0.426 235 F N 1.728 121.709 119.950 0.051 0.000 2.134 235 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 235 F C 1.824 177.628 175.800 0.008 0.000 1.097 235 F CA 1.481 59.480 58.000 -0.001 0.000 1.264 235 F CB 0.093 39.131 39.000 0.063 0.000 1.001 235 F HN -0.153 nan 8.300 nan 0.000 0.479 236 K N -0.194 120.270 120.400 0.106 0.000 2.103 236 K HA -0.233 4.087 4.320 0.000 0.000 0.207 236 K C 1.825 178.374 176.600 -0.084 0.000 1.048 236 K CA 1.672 57.962 56.287 0.004 0.000 0.930 236 K CB -0.427 32.128 32.500 0.092 0.000 0.716 236 K HN 0.279 nan 8.250 nan 0.000 0.444 237 D N 0.907 121.273 120.400 -0.056 0.000 2.117 237 D HA -0.102 4.539 4.640 0.000 0.000 0.198 237 D C 1.683 177.921 176.300 -0.102 0.000 0.982 237 D CA 0.981 54.948 54.000 -0.055 0.000 0.828 237 D CB 0.023 40.803 40.800 -0.032 0.000 0.967 237 D HN 0.099 nan 8.370 nan 0.000 0.464 238 I N -0.290 120.161 120.570 -0.198 0.000 2.163 238 I HA -0.257 3.913 4.170 0.000 0.000 0.243 238 I C 2.461 178.446 176.117 -0.221 0.000 1.085 238 I CA 0.596 61.753 61.300 -0.239 0.000 1.347 238 I CB -0.202 37.591 38.000 -0.345 0.000 1.044 238 I HN -0.035 nan 8.210 nan 0.000 0.408 239 V N -0.128 119.568 119.914 -0.362 0.000 2.287 239 V HA -0.335 3.785 4.120 0.000 0.000 0.248 239 V C 2.597 178.599 176.094 -0.153 0.000 1.053 239 V CA 2.324 64.455 62.300 -0.281 0.000 1.027 239 V CB -0.655 30.975 31.823 -0.320 0.000 0.646 239 V HN 0.470 nan 8.190 nan 0.000 0.447 240 S N -1.484 114.147 115.700 -0.116 0.000 2.368 240 S HA -0.246 4.224 4.470 0.000 0.000 0.225 240 S C 1.983 176.532 174.600 -0.086 0.000 1.030 240 S CA 1.822 59.969 58.200 -0.089 0.000 0.999 240 S CB -0.432 62.738 63.200 -0.050 0.000 0.844 240 S HN 0.660 nan 8.310 nan 0.000 0.459 241 Y N 1.939 122.135 120.300 -0.173 0.000 2.181 241 Y HA -0.037 4.513 4.550 -0.000 0.000 0.288 241 Y C 2.428 178.205 175.900 -0.205 0.000 1.146 241 Y CA 1.379 59.375 58.100 -0.173 0.000 1.164 241 Y CB -0.842 37.520 38.460 -0.163 0.000 0.982 241 Y HN 0.321 nan 8.280 nan 0.000 0.515 242 A N 0.314 123.080 122.820 -0.090 0.000 1.902 242 A HA -0.145 4.176 4.320 0.000 0.000 0.217 242 A C 2.399 179.816 177.584 -0.278 0.000 1.181 242 A CA 1.845 53.776 52.037 -0.175 0.000 0.623 242 A CB -1.483 17.457 19.000 -0.099 0.000 0.818 242 A HN 0.585 nan 8.150 nan 0.000 0.443 243 A N -0.095 122.562 122.820 -0.271 0.000 1.972 243 A HA -0.181 4.139 4.320 0.000 0.000 0.219 243 A C 1.825 179.060 177.584 -0.582 0.000 1.169 243 A CA 1.626 53.446 52.037 -0.362 0.000 0.635 243 A CB -0.537 18.303 19.000 -0.267 0.000 0.810 243 A HN 0.657 nan 8.150 nan 0.000 0.446 244 E N -0.744 119.151 120.200 -0.509 0.000 2.333 244 E HA -0.131 4.219 4.350 0.000 0.000 0.198 244 E C 1.401 177.566 176.600 -0.724 0.000 1.007 244 E CA 0.786 56.855 56.400 -0.552 0.000 0.845 244 E CB -0.061 29.381 29.700 -0.430 0.000 0.766 244 E HN 0.539 nan 8.360 nan 0.000 0.507 245 R N -0.479 119.566 120.500 -0.758 0.000 2.468 245 R HA 0.115 4.455 4.340 0.000 0.000 0.280 245 R C -0.629 175.209 176.300 -0.770 0.000 0.963 245 R CA -0.196 55.285 56.100 -1.031 0.000 1.083 245 R CB 0.143 30.171 30.300 -0.455 0.000 1.200 245 R HN 0.137 nan 8.270 nan 0.000 0.541 246 Y N -0.254 119.679 120.300 -0.612 0.000 3.589 246 Y HA -0.265 4.286 4.550 0.001 0.000 0.218 246 Y C -0.232 175.563 175.900 -0.175 0.000 1.234 246 Y CA 0.180 58.089 58.100 -0.319 0.000 1.576 246 Y CB -1.760 36.545 38.460 -0.258 0.000 1.487 246 Y HN 0.181 nan 8.280 nan 0.000 0.616 247 I N 0.824 121.317 120.570 -0.128 0.000 2.339 247 I HA 0.178 4.348 4.170 0.000 0.000 0.290 247 I C 0.499 176.599 176.117 -0.029 0.000 0.994 247 I CA -0.646 60.626 61.300 -0.047 0.000 1.191 247 I CB 1.482 39.453 38.000 -0.048 0.000 1.343 247 I HN 0.176 nan 8.210 nan 0.000 0.458 248 E N 5.869 126.080 120.200 0.017 0.000 2.316 248 E HA 0.270 4.620 4.350 0.000 0.000 0.275 248 E C -1.227 175.436 176.600 0.105 0.000 1.029 248 E CA -0.461 55.975 56.400 0.061 0.000 0.871 248 E CB 1.234 30.996 29.700 0.103 0.000 1.022 248 E HN 0.320 nan 8.360 nan 0.000 0.418 249 V N 6.430 126.414 119.914 0.116 0.000 2.370 249 V HA 0.264 4.384 4.120 0.000 0.000 0.279 249 V C -0.229 175.982 176.094 0.196 0.000 1.029 249 V CA -0.562 61.839 62.300 0.167 0.000 0.870 249 V CB 1.024 32.904 31.823 0.096 0.000 0.984 249 V HN 0.547 nan 8.190 nan 0.000 0.451 250 I N 8.518 129.202 120.570 0.190 0.000 2.354 250 I HA 0.410 4.580 4.170 0.000 0.000 0.286 250 I C -2.271 173.946 176.117 0.166 0.000 1.007 250 I CA -1.955 59.453 61.300 0.181 0.000 1.167 250 I CB 1.823 39.902 38.000 0.132 0.000 1.320 250 I HN 0.432 nan 8.210 nan 0.000 0.458 251 P HA 0.206 nan 4.420 nan 0.000 0.284 251 P C -0.811 176.530 177.300 0.069 0.000 1.253 251 P CA -0.457 62.733 63.100 0.150 0.000 0.800 251 P CB 1.285 33.035 31.700 0.084 0.000 0.961 252 E N 2.928 123.149 120.200 0.035 0.000 2.176 252 E HA 0.379 4.729 4.350 0.000 0.000 0.267 252 E C -0.932 175.590 176.600 -0.129 0.000 0.893 252 E CA -0.732 55.665 56.400 -0.006 0.000 0.761 252 E CB 0.852 30.555 29.700 0.006 0.000 1.133 252 E HN 0.266 nan 8.360 nan 0.000 0.409 253 I N 4.263 124.783 120.570 -0.084 0.000 2.371 253 I HA 0.173 4.343 4.170 0.000 0.000 0.282 253 I C -0.077 176.061 176.117 0.036 0.000 1.031 253 I CA -0.693 60.519 61.300 -0.147 0.000 1.180 253 I CB 0.841 38.764 38.000 -0.128 0.000 1.336 253 I HN 0.575 nan 8.210 nan 0.000 0.467 254 D N 8.736 129.154 120.400 0.029 0.000 2.390 254 D HA 0.458 5.098 4.640 0.000 0.000 0.249 254 D C -0.323 176.142 176.300 0.275 0.000 1.144 254 D CA 0.283 54.423 54.000 0.233 0.000 0.880 254 D CB 0.741 41.686 40.800 0.241 0.000 1.182 254 D HN 0.521 nan 8.370 nan 0.000 0.451 255 M N 1.919 121.741 119.600 0.369 0.000 2.534 255 M HA 0.377 4.857 4.480 0.000 0.000 0.280 255 M C -2.687 173.841 176.300 0.381 0.000 1.217 255 M CA -1.480 54.015 55.300 0.324 0.000 0.893 255 M CB 2.765 35.626 32.600 0.434 0.000 1.730 255 M HN -0.139 nan 8.290 nan 0.000 0.483 256 P HA 0.155 nan 4.420 nan 0.000 0.245 256 P C 0.565 177.782 177.300 -0.137 0.000 1.206 256 P CA 0.734 63.555 63.100 -0.465 0.000 0.781 256 P CB 0.202 31.242 31.700 -1.099 0.000 0.994 257 G N -0.964 107.853 108.800 0.028 0.000 2.535 257 G HA2 0.195 4.155 3.960 0.000 0.000 0.303 257 G HA3 0.195 4.155 3.960 0.000 0.000 0.303 257 G C -0.215 174.726 174.900 0.068 0.000 1.237 257 G CA -0.312 44.777 45.100 -0.019 0.000 0.986 257 G HN 0.236 nan 8.290 nan 0.000 0.494 258 H N -1.380 117.615 119.070 -0.126 0.000 2.791 258 H HA -0.179 4.377 4.556 0.000 0.000 0.302 258 H C 1.170 176.491 175.328 -0.012 0.000 1.198 258 H CA 1.292 57.284 56.048 -0.095 0.000 1.145 258 H CB -1.766 27.996 29.762 0.000 0.000 1.385 258 H HN 0.654 nan 8.280 nan 0.000 0.409 259 T N -4.617 109.945 114.554 0.013 0.000 3.132 259 T HA 0.072 4.422 4.350 0.000 0.000 0.274 259 T C 1.342 176.082 174.700 0.066 0.000 1.011 259 T CA 0.262 62.416 62.100 0.089 0.000 0.899 259 T CB 0.294 69.195 68.868 0.054 0.000 1.089 259 T HN 0.226 nan 8.240 nan 0.000 0.543 260 N N 2.163 120.882 118.700 0.031 0.000 2.149 260 N HA -0.070 4.670 4.740 0.000 0.000 0.188 260 N C 2.086 177.653 175.510 0.096 0.000 1.019 260 N CA 1.520 54.614 53.050 0.073 0.000 0.857 260 N CB -0.394 38.185 38.487 0.153 0.000 0.997 260 N HN 0.539 nan 8.380 nan 0.000 0.426 261 A N 0.219 123.130 122.820 0.152 0.000 1.902 261 A HA -0.001 4.319 4.320 0.000 0.000 0.217 261 A C 2.321 179.982 177.584 0.128 0.000 1.181 261 A CA 1.803 53.944 52.037 0.173 0.000 0.623 261 A CB -1.196 17.968 19.000 0.274 0.000 0.818 261 A HN 0.425 nan 8.150 nan 0.000 0.443 262 A N -0.196 122.716 122.820 0.153 0.000 1.902 262 A HA -0.050 4.270 4.320 0.000 0.000 0.217 262 A C 2.126 179.641 177.584 -0.116 0.000 1.181 262 A CA 1.519 53.518 52.037 -0.063 0.000 0.623 262 A CB -0.612 18.335 19.000 -0.088 0.000 0.818 262 A HN 0.482 nan 8.150 nan 0.000 0.443 263 L N -0.999 120.181 121.223 -0.070 0.000 2.201 263 L HA -0.121 4.220 4.340 0.000 0.000 0.212 263 L C 2.838 179.685 176.870 -0.037 0.000 1.105 263 L CA 0.827 55.626 54.840 -0.069 0.000 0.775 263 L CB -0.413 41.622 42.059 -0.040 0.000 0.913 263 L HN 0.435 nan 8.230 nan 0.000 0.440 264 A N -1.174 121.635 122.820 -0.019 0.000 2.119 264 A HA -0.039 4.282 4.320 0.000 0.000 0.216 264 A C 2.382 179.920 177.584 -0.077 0.000 1.152 264 A CA 1.208 53.227 52.037 -0.030 0.000 0.708 264 A CB -0.140 18.858 19.000 -0.004 0.000 0.805 264 A HN 0.328 nan 8.150 nan 0.000 0.460 265 S N -1.914 113.731 115.700 -0.092 0.000 2.441 265 S HA 0.195 4.666 4.470 0.000 0.000 0.224 265 S C -0.325 174.017 174.600 -0.430 0.000 1.043 265 S CA 0.380 58.450 58.200 -0.216 0.000 0.948 265 S CB -0.112 63.008 63.200 -0.133 0.000 0.810 265 S HN 0.534 nan 8.310 nan 0.000 0.504 266 Y N 0.551 120.807 120.300 -0.073 0.000 2.327 266 Y HA 0.483 5.034 4.550 0.001 0.000 0.325 266 Y C 1.192 177.063 175.900 -0.049 0.000 0.999 266 Y CA -0.938 57.149 58.100 -0.023 0.000 1.195 266 Y CB 1.169 39.673 38.460 0.074 0.000 1.132 266 Y HN 0.118 nan 8.280 nan 0.000 0.455 267 G N 1.858 110.698 108.800 0.067 0.000 2.450 267 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 267 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 267 G C 1.344 176.275 174.900 0.051 0.000 1.130 267 G CA 0.937 46.057 45.100 0.032 0.000 0.760 267 G HN 0.726 nan 8.290 nan 0.000 0.557 268 E N 0.766 121.031 120.200 0.107 0.000 2.409 268 E HA -0.039 4.312 4.350 0.000 0.000 0.198 268 E C 2.048 178.673 176.600 0.041 0.000 1.024 268 E CA 0.350 56.802 56.400 0.087 0.000 0.861 268 E CB -0.390 29.387 29.700 0.129 0.000 0.788 268 E HN 0.483 nan 8.360 nan 0.000 0.521 269 L N 0.762 121.981 121.223 -0.006 0.000 2.599 269 L HA 0.099 4.439 4.340 0.000 0.000 0.230 269 L C 0.619 177.439 176.870 -0.084 0.000 1.141 269 L CA 0.085 54.853 54.840 -0.121 0.000 0.877 269 L CB -0.342 41.533 42.059 -0.306 0.000 1.009 269 L HN 0.012 nan 8.230 nan 0.000 0.447 270 N N -0.295 118.383 118.700 -0.036 0.000 2.370 270 N HA 0.236 4.976 4.740 0.000 0.000 0.303 270 N C -1.914 173.590 175.510 -0.009 0.000 1.103 270 N CA -1.339 51.696 53.050 -0.026 0.000 0.848 270 N CB 1.923 40.398 38.487 -0.020 0.000 1.235 270 N HN -0.309 nan 8.380 nan 0.000 0.496 271 P HA -0.153 nan 4.420 nan 0.000 0.216 271 P C 0.598 177.900 177.300 0.003 0.000 1.153 271 P CA 1.415 64.516 63.100 0.002 0.000 0.858 271 P CB 0.155 31.856 31.700 0.002 0.000 0.789 272 D N -1.989 118.411 120.400 -0.001 0.000 2.349 272 D HA 0.074 4.714 4.640 0.000 0.000 0.224 272 D C 1.403 177.703 176.300 0.001 0.000 1.029 272 D CA 0.616 54.616 54.000 -0.001 0.000 0.879 272 D CB -1.076 39.721 40.800 -0.004 0.000 0.906 272 D HN 0.226 nan 8.370 nan 0.000 0.528 273 G N 0.101 108.903 108.800 0.004 0.000 2.189 273 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 273 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 273 G C 0.120 175.023 174.900 0.004 0.000 0.975 273 G CA 0.499 45.604 45.100 0.009 0.000 0.644 273 G HN 0.507 nan 8.290 nan 0.000 0.537 274 K N 0.230 120.627 120.400 -0.004 0.000 2.123 274 K HA 0.548 4.868 4.320 0.000 0.000 0.259 274 K C 0.679 177.269 176.600 -0.018 0.000 0.960 274 K CA -0.941 55.339 56.287 -0.013 0.000 0.872 274 K CB 1.269 33.760 32.500 -0.015 0.000 1.079 274 K HN 0.204 nan 8.250 nan 0.000 0.440 275 R N 1.931 122.413 120.500 -0.029 0.000 2.570 275 R HA 0.045 4.385 4.340 0.000 0.000 0.277 275 R C 0.152 176.434 176.300 -0.029 0.000 1.039 275 R CA -0.078 55.999 56.100 -0.038 0.000 1.065 275 R CB 0.324 30.587 30.300 -0.063 0.000 0.964 275 R HN 0.238 nan 8.270 nan 0.000 0.428 276 K N 1.606 121.992 120.400 -0.022 0.000 2.319 276 K HA 0.113 4.433 4.320 0.000 0.000 0.265 276 K C 0.116 176.706 176.600 -0.017 0.000 1.000 276 K CA -0.066 56.214 56.287 -0.012 0.000 0.943 276 K CB 0.957 33.464 32.500 0.010 0.000 0.950 276 K HN 0.678 nan 8.250 nan 0.000 0.485 277 A N 3.437 126.246 122.820 -0.018 0.000 2.445 277 A HA 0.167 4.487 4.320 0.000 0.000 0.242 277 A C 0.541 178.121 177.584 -0.007 0.000 1.075 277 A CA -0.313 51.711 52.037 -0.021 0.000 0.777 277 A CB 0.105 19.088 19.000 -0.029 0.000 1.013 277 A HN 0.597 nan 8.150 nan 0.000 0.493 278 M N 1.719 121.315 119.600 -0.007 0.000 2.248 278 M HA 0.159 4.639 4.480 0.000 0.000 0.337 278 M C 0.391 176.697 176.300 0.010 0.000 1.121 278 M CA 0.630 55.936 55.300 0.010 0.000 1.155 278 M CB 0.041 32.644 32.600 0.004 0.000 1.514 278 M HN 0.567 nan 8.290 nan 0.000 0.452 279 R N 1.562 122.083 120.500 0.035 0.000 2.445 279 R HA 0.385 4.725 4.340 0.000 0.000 0.308 279 R C 0.643 176.959 176.300 0.025 0.000 0.961 279 R CA -0.107 56.008 56.100 0.027 0.000 0.862 279 R CB 1.092 31.440 30.300 0.081 0.000 1.144 279 R HN 0.808 nan 8.270 nan 0.000 0.447 280 T N -3.354 111.201 114.554 0.002 0.000 3.091 280 T HA 0.048 4.398 4.350 0.000 0.000 0.277 280 T C 0.449 175.145 174.700 -0.007 0.000 0.996 280 T CA -0.483 61.614 62.100 -0.004 0.000 0.897 280 T CB 0.128 68.992 68.868 -0.007 0.000 1.109 280 T HN 0.540 nan 8.240 nan 0.000 0.534 281 D N 1.966 122.362 120.400 -0.007 0.000 2.478 281 D HA 0.152 4.792 4.640 0.000 0.000 0.274 281 D C 0.856 177.162 176.300 0.010 0.000 1.234 281 D CA 0.149 54.144 54.000 -0.009 0.000 1.069 281 D CB 0.712 41.489 40.800 -0.037 0.000 1.113 281 D HN 0.203 nan 8.370 nan 0.000 0.571 282 T N -4.579 109.978 114.554 0.005 0.000 3.084 282 T HA 0.525 4.875 4.350 0.000 0.000 0.270 282 T C 0.754 175.457 174.700 0.005 0.000 1.008 282 T CA -0.208 61.897 62.100 0.007 0.000 0.900 282 T CB -0.316 68.548 68.868 -0.005 0.000 1.084 282 T HN 0.645 nan 8.240 nan 0.000 0.538 283 A N 1.758 124.593 122.820 0.026 0.000 2.466 283 A HA 0.617 4.937 4.320 0.000 0.000 0.238 283 A C 0.547 178.205 177.584 0.123 0.000 1.074 283 A CA -0.124 51.941 52.037 0.046 0.000 0.774 283 A CB 0.049 19.060 19.000 0.018 0.000 1.015 283 A HN 1.181 nan 8.150 nan 0.000 0.498 284 V N -1.077 118.840 119.914 0.006 0.000 3.074 284 V HA 0.921 5.041 4.120 0.000 0.000 0.314 284 V C 0.743 176.706 176.094 -0.217 0.000 1.117 284 V CA 0.063 62.254 62.300 -0.181 0.000 1.014 284 V CB 1.005 32.708 31.823 -0.201 0.000 1.057 284 V HN 2.579 nan 8.190 nan 0.000 0.438 285 G N 1.347 109.839 108.800 -0.513 0.000 2.213 285 G HA2 -0.298 3.662 3.960 0.000 0.000 0.236 285 G HA3 -0.298 3.662 3.960 0.000 0.000 0.236 285 G C 0.301 175.034 174.900 -0.278 0.000 0.991 285 G CA 1.036 45.928 45.100 -0.347 0.000 0.629 285 G HN 2.087 nan 8.290 nan 0.000 0.517 286 Y N 1.752 121.931 120.300 -0.201 0.000 2.510 286 Y HA 0.576 5.126 4.550 0.000 0.000 0.273 286 Y C 1.372 177.202 175.900 -0.117 0.000 1.119 286 Y CA 0.149 58.167 58.100 -0.136 0.000 1.286 286 Y CB -0.457 37.933 38.460 -0.116 0.000 1.061 286 Y HN 0.570 nan 8.280 nan 0.000 0.542 287 S N 0.095 115.473 115.700 -0.537 0.000 2.578 287 S HA 0.644 5.114 4.470 0.000 0.000 0.283 287 S C -0.241 174.242 174.600 -0.195 0.000 1.195 287 S CA -0.304 57.720 58.200 -0.293 0.000 1.050 287 S CB 2.066 65.010 63.200 -0.427 0.000 1.012 287 S HN 0.320 nan 8.310 nan 0.000 0.511 288 T N 1.761 116.247 114.554 -0.114 0.000 2.982 288 T HA 0.447 4.797 4.350 0.000 0.000 0.321 288 T C -0.672 173.958 174.700 -0.117 0.000 1.229 288 T CA -0.772 61.257 62.100 -0.118 0.000 1.044 288 T CB 0.547 69.362 68.868 -0.088 0.000 1.184 288 T HN 0.674 nan 8.240 nan 0.000 0.477 289 L N 3.606 124.727 121.223 -0.169 0.000 2.472 289 L HA 0.450 4.790 4.340 0.000 0.000 0.260 289 L C 0.915 177.714 176.870 -0.118 0.000 1.209 289 L CA -0.550 54.193 54.840 -0.161 0.000 0.817 289 L CB 0.365 42.316 42.059 -0.180 0.000 1.106 289 L HN 0.566 nan 8.230 nan 0.000 0.479 290 M N 2.572 122.128 119.600 -0.073 0.000 2.193 290 M HA 0.131 4.611 4.480 0.000 0.000 0.342 290 M C -1.643 174.694 176.300 0.062 0.000 1.413 290 M CA -1.491 53.805 55.300 -0.008 0.000 1.191 290 M CB 0.748 33.349 32.600 0.001 0.000 1.633 290 M HN 0.268 nan 8.290 nan 0.000 0.458 291 P HA -0.039 nan 4.420 nan 0.000 0.229 291 P C 0.543 178.144 177.300 0.503 0.000 1.160 291 P CA 0.900 64.224 63.100 0.373 0.000 0.777 291 P CB 0.269 32.174 31.700 0.341 0.000 0.814 292 R N -0.849 119.822 120.500 0.285 0.000 2.577 292 R HA 0.480 4.820 4.340 0.000 0.000 0.344 292 R C 0.163 176.600 176.300 0.230 0.000 1.037 292 R CA -0.313 55.932 56.100 0.242 0.000 1.102 292 R CB 0.430 30.771 30.300 0.068 0.000 1.313 292 R HN 0.037 nan 8.270 nan 0.000 0.561 293 A N 0.946 123.909 122.820 0.239 0.000 2.303 293 A HA 0.391 4.711 4.320 0.000 0.000 0.320 293 A C 0.849 178.582 177.584 0.249 0.000 1.192 293 A CA -0.510 51.635 52.037 0.179 0.000 0.821 293 A CB 1.213 20.269 19.000 0.094 0.000 1.188 293 A HN -0.054 nan 8.150 nan 0.000 0.492 294 E N 1.670 122.018 120.200 0.247 0.000 2.204 294 E HA -0.170 4.181 4.350 0.000 0.000 0.195 294 E C 1.521 178.257 176.600 0.227 0.000 0.990 294 E CA 0.899 57.476 56.400 0.294 0.000 0.821 294 E CB -0.174 29.646 29.700 0.200 0.000 0.750 294 E HN 0.780 nan 8.360 nan 0.000 0.477 295 I N 1.282 121.946 120.570 0.156 0.000 2.335 295 I HA -0.247 3.923 4.170 0.000 0.000 0.251 295 I C 1.894 178.070 176.117 0.098 0.000 1.129 295 I CA 1.426 62.816 61.300 0.151 0.000 1.402 295 I CB -0.411 37.669 38.000 0.134 0.000 1.069 295 I HN -0.022 nan 8.210 nan 0.000 0.424 296 T N -0.118 114.426 114.554 -0.016 0.000 2.684 296 T HA -0.217 4.133 4.350 0.000 0.000 0.267 296 T C 1.671 176.245 174.700 -0.209 0.000 1.036 296 T CA 2.169 64.163 62.100 -0.177 0.000 1.148 296 T CB -0.492 68.163 68.868 -0.355 0.000 0.863 296 T HN 0.374 nan 8.240 nan 0.000 0.436 297 Y N 1.055 121.425 120.300 0.117 0.000 2.395 297 Y HA 0.024 4.573 4.550 -0.000 0.000 0.293 297 Y C 2.701 178.623 175.900 0.036 0.000 1.123 297 Y CA 0.398 58.517 58.100 0.032 0.000 1.227 297 Y CB -0.527 37.926 38.460 -0.011 0.000 1.012 297 Y HN 0.125 nan 8.280 nan 0.000 0.552 298 Q N 0.230 120.149 119.800 0.198 0.000 2.050 298 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 298 Q C 2.088 178.183 176.000 0.157 0.000 0.980 298 Q CA 1.811 57.729 55.803 0.192 0.000 0.840 298 Q CB -0.835 28.049 28.738 0.243 0.000 0.898 298 Q HN 0.451 nan 8.270 nan 0.000 0.424 299 F N -0.334 119.558 119.950 -0.097 0.000 2.069 299 F HA -0.213 4.315 4.527 0.001 0.000 0.298 299 F C 1.867 177.414 175.800 -0.421 0.000 1.113 299 F CA 1.740 59.396 58.000 -0.573 0.000 1.214 299 F CB -0.603 37.867 39.000 -0.884 0.000 0.978 299 F HN -0.017 nan 8.300 nan 0.000 0.474 300 V N 0.615 120.361 119.914 -0.280 0.000 2.343 300 V HA -0.326 3.794 4.120 0.000 0.000 0.247 300 V C 2.408 178.320 176.094 -0.303 0.000 1.051 300 V CA 2.291 64.406 62.300 -0.308 0.000 1.036 300 V CB -0.849 30.911 31.823 -0.104 0.000 0.654 300 V HN 0.506 nan 8.190 nan 0.000 0.451 301 E N 0.015 120.109 120.200 -0.176 0.000 2.077 301 E HA -0.263 4.087 4.350 0.000 0.000 0.193 301 E C 1.839 178.279 176.600 -0.266 0.000 0.989 301 E CA 1.602 57.895 56.400 -0.178 0.000 0.800 301 E CB -0.107 29.587 29.700 -0.008 0.000 0.746 301 E HN 0.598 nan 8.360 nan 0.000 0.452 302 D N 0.031 120.321 120.400 -0.184 0.000 2.117 302 D HA -0.147 4.493 4.640 0.000 0.000 0.197 302 D C 2.072 178.227 176.300 -0.242 0.000 0.987 302 D CA 1.169 55.097 54.000 -0.120 0.000 0.829 302 D CB -0.242 40.648 40.800 0.150 0.000 0.961 302 D HN 0.126 nan 8.370 nan 0.000 0.460 303 V N 1.259 120.916 119.914 -0.429 0.000 2.261 303 V HA -0.214 3.906 4.120 0.000 0.000 0.246 303 V C 2.569 178.501 176.094 -0.270 0.000 1.047 303 V CA 1.152 63.239 62.300 -0.355 0.000 1.015 303 V CB -0.364 31.170 31.823 -0.482 0.000 0.642 303 V HN 0.183 nan 8.190 nan 0.000 0.446 304 I N -0.022 120.349 120.570 -0.330 0.000 2.226 304 I HA -0.258 3.912 4.170 0.000 0.000 0.245 304 I C 2.751 178.595 176.117 -0.456 0.000 1.100 304 I CA 1.811 62.906 61.300 -0.342 0.000 1.374 304 I CB -0.478 37.316 38.000 -0.343 0.000 1.057 304 I HN 0.353 nan 8.210 nan 0.000 0.413 305 S N 0.542 115.840 115.700 -0.670 0.000 2.359 305 S HA -0.247 4.223 4.470 0.000 0.000 0.224 305 S C 1.931 176.409 174.600 -0.203 0.000 1.035 305 S CA 1.787 59.616 58.200 -0.618 0.000 1.018 305 S CB -0.221 62.719 63.200 -0.433 0.000 0.876 305 S HN 0.439 nan 8.310 nan 0.000 0.448 306 E N -0.042 120.068 120.200 -0.150 0.000 2.072 306 E HA -0.089 4.261 4.350 0.000 0.000 0.190 306 E C 2.097 178.662 176.600 -0.058 0.000 0.982 306 E CA 1.014 57.379 56.400 -0.057 0.000 0.803 306 E CB -0.259 29.427 29.700 -0.023 0.000 0.755 306 E HN 0.384 nan 8.360 nan 0.000 0.453 307 L N 1.162 122.320 121.223 -0.109 0.000 2.056 307 L HA -0.077 4.263 4.340 0.000 0.000 0.207 307 L C 2.244 179.078 176.870 -0.059 0.000 1.078 307 L CA 1.829 56.590 54.840 -0.132 0.000 0.749 307 L CB -0.690 41.266 42.059 -0.172 0.000 0.901 307 L HN 0.006 nan 8.230 nan 0.000 0.433 308 A N -0.530 122.259 122.820 -0.051 0.000 1.940 308 A HA -0.152 4.168 4.320 0.000 0.000 0.219 308 A C 2.415 180.034 177.584 0.059 0.000 1.176 308 A CA 1.772 53.820 52.037 0.019 0.000 0.631 308 A CB -1.111 17.915 19.000 0.043 0.000 0.814 308 A HN 0.540 nan 8.150 nan 0.000 0.446 309 A N 0.052 122.903 122.820 0.051 0.000 2.070 309 A HA 0.027 4.348 4.320 0.000 0.000 0.220 309 A C 1.879 179.516 177.584 0.088 0.000 1.159 309 A CA 1.436 53.516 52.037 0.071 0.000 0.656 309 A CB -0.644 18.394 19.000 0.064 0.000 0.800 309 A HN 1.083 nan 8.150 nan 0.000 0.453 310 I N -5.353 115.281 120.570 0.106 0.000 4.154 310 I HA 0.354 4.524 4.170 0.000 0.000 0.334 310 I C 0.431 176.727 176.117 0.298 0.000 1.371 310 I CA 0.063 61.474 61.300 0.184 0.000 1.110 310 I CB 0.666 38.792 38.000 0.209 0.000 1.085 310 I HN 0.064 nan 8.210 nan 0.000 0.398 311 S N 3.229 119.072 115.700 0.239 0.000 2.667 311 S HA 0.494 4.964 4.470 0.000 0.000 0.304 311 S C -1.563 173.136 174.600 0.166 0.000 1.135 311 S CA -1.222 57.159 58.200 0.301 0.000 1.125 311 S CB 0.971 64.351 63.200 0.300 0.000 0.996 311 S HN 0.111 nan 8.310 nan 0.000 0.474 312 P HA -0.014 nan 4.420 nan 0.000 0.223 312 P C 0.628 177.972 177.300 0.074 0.000 1.151 312 P CA 0.252 63.398 63.100 0.077 0.000 0.787 312 P CB -0.078 31.651 31.700 0.047 0.000 0.788 313 S N 2.058 117.822 115.700 0.107 0.000 2.558 313 S HA 0.027 4.497 4.470 0.000 0.000 0.293 313 S C -1.070 173.570 174.600 0.066 0.000 1.292 313 S CA -0.827 57.447 58.200 0.124 0.000 1.063 313 S CB 0.025 63.344 63.200 0.199 0.000 0.831 313 S HN 0.033 nan 8.310 nan 0.000 0.499 314 P HA 0.022 nan 4.420 nan 0.000 0.234 314 P C -0.618 176.491 177.300 -0.319 0.000 1.167 314 P CA 0.858 63.840 63.100 -0.196 0.000 0.763 314 P CB -0.144 31.359 31.700 -0.328 0.000 0.835 315 Y N -0.243 120.096 120.300 0.066 0.000 2.387 315 Y HA 0.519 5.070 4.550 0.001 0.000 0.336 315 Y C 0.659 176.584 175.900 0.041 0.000 1.067 315 Y CA -1.096 57.031 58.100 0.046 0.000 1.114 315 Y CB 1.817 40.316 38.460 0.064 0.000 1.208 315 Y HN -0.253 nan 8.280 nan 0.000 0.458 316 I N 2.872 123.550 120.570 0.179 0.000 2.509 316 I HA 0.315 4.485 4.170 0.000 0.000 0.293 316 I C -1.104 175.070 176.117 0.095 0.000 1.020 316 I CA -0.747 60.619 61.300 0.110 0.000 1.088 316 I CB 1.078 39.103 38.000 0.041 0.000 1.267 316 I HN 0.640 nan 8.210 nan 0.000 0.430 317 H N 8.000 127.048 119.070 -0.037 0.000 2.552 317 H HA 0.359 4.915 4.556 0.000 0.000 0.311 317 H C -0.335 174.989 175.328 -0.007 0.000 1.071 317 H CA -0.059 55.929 56.048 -0.099 0.000 1.307 317 H CB 1.637 31.214 29.762 -0.309 0.000 1.416 317 H HN 0.656 nan 8.280 nan 0.000 0.464 318 L N 4.593 125.975 121.223 0.266 0.000 2.769 318 L HA 0.194 4.535 4.340 0.000 0.000 0.240 318 L C 1.592 178.789 176.870 0.546 0.000 1.163 318 L CA 0.330 55.339 54.840 0.282 0.000 0.962 318 L CB 0.093 42.157 42.059 0.008 0.000 1.258 318 L HN 0.955 nan 8.230 nan 0.000 0.513 319 G N 1.110 110.336 108.800 0.710 0.000 2.543 319 G HA2 -0.215 3.745 3.960 0.000 0.000 0.286 319 G HA3 -0.215 3.745 3.960 0.000 0.000 0.286 319 G C 0.794 176.200 174.900 0.842 0.000 1.153 319 G CA 0.061 45.651 45.100 0.816 0.000 0.968 319 G HN 0.794 nan 8.290 nan 0.000 0.544 320 G N -0.560 108.703 108.800 0.771 0.000 2.163 320 G HA2 0.079 4.039 3.960 0.000 0.000 0.213 320 G HA3 0.079 4.039 3.960 0.000 0.000 0.213 320 G C 0.068 175.313 174.900 0.574 0.000 0.991 320 G CA 1.184 46.674 45.100 0.650 0.000 0.653 320 G HN 2.050 nan 8.290 nan 0.000 0.518 321 D N 0.575 121.257 120.400 0.468 0.000 2.264 321 D HA 0.411 5.052 4.640 0.000 0.000 0.249 321 D C 0.556 176.970 176.300 0.190 0.000 1.070 321 D CA 0.016 54.145 54.000 0.216 0.000 0.912 321 D CB 0.679 41.204 40.800 -0.458 0.000 1.193 321 D HN 0.460 nan 8.370 nan 0.000 0.427 322 E N -0.202 120.085 120.200 0.144 0.000 2.360 322 E HA -0.193 4.158 4.350 0.000 0.000 0.238 322 E C -0.521 176.056 176.600 -0.039 0.000 1.186 322 E CA 0.679 57.098 56.400 0.032 0.000 0.719 322 E CB -1.583 28.121 29.700 0.006 0.000 1.236 322 E HN 0.572 nan 8.360 nan 0.000 0.386 323 S N -0.389 115.307 115.700 -0.007 0.000 3.983 323 S HA 0.191 4.661 4.470 0.000 0.000 0.194 323 S C 0.731 175.292 174.600 -0.064 0.000 1.464 323 S CA -0.720 57.472 58.200 -0.014 0.000 1.021 323 S CB 0.231 63.512 63.200 0.135 0.000 1.424 323 S HN 0.196 nan 8.310 nan 0.000 0.473 324 N N 1.977 120.621 118.700 -0.093 0.000 2.515 324 N HA 0.091 4.831 4.740 0.000 0.000 0.185 324 N C 1.085 176.562 175.510 -0.055 0.000 1.109 324 N CA 0.786 53.788 53.050 -0.079 0.000 0.903 324 N CB -0.043 38.392 38.487 -0.085 0.000 0.969 324 N HN 0.760 nan 8.380 nan 0.000 0.450 325 A N -0.274 122.513 122.820 -0.055 0.000 2.423 325 A HA 0.230 4.550 4.320 0.000 0.000 0.246 325 A C 0.249 177.824 177.584 -0.015 0.000 1.278 325 A CA -0.093 51.926 52.037 -0.031 0.000 0.903 325 A CB 0.115 19.097 19.000 -0.030 0.000 0.997 325 A HN 0.004 nan 8.150 nan 0.000 0.510 326 T N 1.277 115.830 114.554 -0.002 0.000 2.812 326 T HA 0.449 4.799 4.350 0.000 0.000 0.282 326 T C 0.299 175.036 174.700 0.061 0.000 0.990 326 T CA -0.140 61.987 62.100 0.045 0.000 0.960 326 T CB 1.447 70.372 68.868 0.094 0.000 0.948 326 T HN 0.440 nan 8.240 nan 0.000 0.438 327 S N 2.177 117.922 115.700 0.075 0.000 2.584 327 S HA 0.402 4.872 4.470 0.000 0.000 0.270 327 S C 1.807 176.479 174.600 0.119 0.000 1.346 327 S CA -0.263 57.980 58.200 0.070 0.000 1.018 327 S CB 0.632 63.870 63.200 0.063 0.000 0.899 327 S HN 0.832 nan 8.310 nan 0.000 0.542 328 A N 2.675 125.547 122.820 0.085 0.000 1.908 328 A HA 0.057 4.378 4.320 0.000 0.000 0.218 328 A C 2.451 180.154 177.584 0.198 0.000 1.181 328 A CA 2.058 54.167 52.037 0.119 0.000 0.627 328 A CB -1.736 17.302 19.000 0.063 0.000 0.818 328 A HN 1.423 nan 8.150 nan 0.000 0.445 329 A N -0.184 122.726 122.820 0.150 0.000 1.877 329 A HA -0.192 4.128 4.320 0.000 0.000 0.216 329 A C 1.795 179.512 177.584 0.222 0.000 1.186 329 A CA 1.965 54.096 52.037 0.156 0.000 0.620 329 A CB -0.606 18.450 19.000 0.093 0.000 0.822 329 A HN 0.456 nan 8.150 nan 0.000 0.443 330 D N -2.017 118.514 120.400 0.217 0.000 2.178 330 D HA -0.110 4.531 4.640 0.000 0.000 0.202 330 D C 1.631 178.187 176.300 0.426 0.000 0.974 330 D CA 1.233 55.404 54.000 0.286 0.000 0.841 330 D CB -0.373 40.551 40.800 0.205 0.000 0.953 330 D HN 0.619 nan 8.370 nan 0.000 0.478 331 Y N 1.444 121.895 120.300 0.251 0.000 2.163 331 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 331 Y C 1.976 178.095 175.900 0.366 0.000 1.136 331 Y CA 1.914 60.190 58.100 0.294 0.000 1.147 331 Y CB -0.200 38.370 38.460 0.182 0.000 0.987 331 Y HN -0.124 nan 8.280 nan 0.000 0.509 332 D N -1.181 119.462 120.400 0.404 0.000 2.104 332 D HA -0.312 4.329 4.640 0.000 0.000 0.194 332 D C 2.096 178.545 176.300 0.248 0.000 0.994 332 D CA 1.859 56.031 54.000 0.286 0.000 0.830 332 D CB -0.573 40.383 40.800 0.260 0.000 0.959 332 D HN 0.494 nan 8.370 nan 0.000 0.452 333 Y N -0.373 120.030 120.300 0.172 0.000 2.114 333 Y HA -0.191 4.360 4.550 0.000 0.000 0.284 333 Y C 1.973 177.958 175.900 0.142 0.000 1.143 333 Y CA 1.892 60.070 58.100 0.130 0.000 1.135 333 Y CB -0.745 37.797 38.460 0.138 0.000 0.980 333 Y HN 0.117 nan 8.280 nan 0.000 0.499 334 F N -0.382 119.692 119.950 0.208 0.000 2.069 334 F HA -0.267 4.260 4.527 0.001 0.000 0.298 334 F C 2.076 177.882 175.800 0.011 0.000 1.113 334 F CA 2.031 60.138 58.000 0.179 0.000 1.214 334 F CB -0.947 38.208 39.000 0.259 0.000 0.978 334 F HN 0.134 nan 8.300 nan 0.000 0.474 335 F N 0.850 120.804 119.950 0.007 0.000 2.186 335 F HA 0.004 4.532 4.527 0.001 0.000 0.299 335 F C 2.470 178.152 175.800 -0.196 0.000 1.090 335 F CA 1.567 59.486 58.000 -0.135 0.000 1.307 335 F CB -0.968 37.887 39.000 -0.242 0.000 1.019 335 F HN 0.054 nan 8.300 nan 0.000 0.489 336 G N -0.148 108.624 108.800 -0.048 0.000 2.446 336 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 336 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 336 G C 1.856 176.577 174.900 -0.299 0.000 1.168 336 G CA 0.635 45.656 45.100 -0.132 0.000 0.771 336 G HN 0.231 nan 8.290 nan 0.000 0.551 337 R N -0.028 120.187 120.500 -0.476 0.000 2.081 337 R HA -0.085 4.255 4.340 0.000 0.000 0.235 337 R C 2.849 178.879 176.300 -0.450 0.000 1.131 337 R CA 1.699 57.457 56.100 -0.570 0.000 0.960 337 R CB -0.613 29.111 30.300 -0.961 0.000 0.856 337 R HN 0.478 nan 8.270 nan 0.000 0.436 338 V N -1.956 117.630 119.914 -0.547 0.000 2.667 338 V HA -0.095 4.025 4.120 0.000 0.000 0.252 338 V C 1.845 177.705 176.094 -0.390 0.000 1.065 338 V CA 1.858 63.864 62.300 -0.488 0.000 1.083 338 V CB -0.591 30.820 31.823 -0.687 0.000 0.692 338 V HN 0.130 nan 8.190 nan 0.000 0.468 339 T N 1.323 115.637 114.554 -0.400 0.000 2.746 339 T HA -0.020 4.330 4.350 0.000 0.000 0.267 339 T C 2.210 176.818 174.700 -0.154 0.000 1.039 339 T CA 1.949 63.904 62.100 -0.241 0.000 1.142 339 T CB -0.547 68.234 68.868 -0.145 0.000 0.866 339 T HN 0.758 nan 8.240 nan 0.000 0.444 340 A N 1.248 123.968 122.820 -0.167 0.000 1.908 340 A HA -0.063 4.257 4.320 0.000 0.000 0.218 340 A C 2.274 179.809 177.584 -0.082 0.000 1.181 340 A CA 1.324 53.287 52.037 -0.123 0.000 0.627 340 A CB -0.819 18.092 19.000 -0.150 0.000 0.818 340 A HN 0.531 nan 8.150 nan 0.000 0.445 341 I N -0.314 120.203 120.570 -0.089 0.000 2.142 341 I HA -0.298 3.872 4.170 0.000 0.000 0.240 341 I C 3.025 179.195 176.117 0.088 0.000 1.078 341 I CA 1.152 62.459 61.300 0.011 0.000 1.343 341 I CB -0.497 37.483 38.000 -0.034 0.000 1.046 341 I HN 0.363 nan 8.210 nan 0.000 0.405 342 A N 1.043 123.852 122.820 -0.019 0.000 1.883 342 A HA -0.273 4.047 4.320 0.000 0.000 0.217 342 A C 2.053 179.663 177.584 0.044 0.000 1.186 342 A CA 2.407 54.447 52.037 0.005 0.000 0.624 342 A CB -1.213 17.750 19.000 -0.061 0.000 0.822 342 A HN 0.541 nan 8.150 nan 0.000 0.444 343 N N -0.175 118.522 118.700 -0.005 0.000 2.166 343 N HA -0.111 4.629 4.740 0.000 0.000 0.186 343 N C 1.799 177.295 175.510 -0.024 0.000 1.019 343 N CA 1.237 54.274 53.050 -0.021 0.000 0.856 343 N CB -0.146 38.316 38.487 -0.042 0.000 0.993 343 N HN 0.422 nan 8.380 nan 0.000 0.426 344 S N -0.012 115.675 115.700 -0.021 0.000 2.419 344 S HA -0.089 4.382 4.470 0.000 0.000 0.233 344 S C 0.853 175.305 174.600 -0.247 0.000 1.016 344 S CA 0.921 59.051 58.200 -0.116 0.000 0.974 344 S CB -0.170 62.956 63.200 -0.123 0.000 0.786 344 S HN 0.402 nan 8.310 nan 0.000 0.492 345 Y N 0.806 121.075 120.300 -0.051 0.000 2.532 345 Y HA 0.341 4.892 4.550 0.000 0.000 0.283 345 Y C 1.606 177.481 175.900 -0.041 0.000 1.181 345 Y CA -0.082 57.993 58.100 -0.041 0.000 1.256 345 Y CB -0.013 38.423 38.460 -0.041 0.000 1.112 345 Y HN 0.294 nan 8.280 nan 0.000 0.521 346 G N 0.263 109.077 108.800 0.023 0.000 2.143 346 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 346 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 346 G C -0.102 174.787 174.900 -0.019 0.000 0.991 346 G CA -0.237 44.857 45.100 -0.011 0.000 0.689 346 G HN 0.084 nan 8.290 nan 0.000 0.522 347 K N 0.401 120.798 120.400 -0.004 0.000 2.270 347 K HA 0.482 4.802 4.320 0.000 0.000 0.255 347 K C 0.362 176.931 176.600 -0.052 0.000 0.936 347 K CA -0.668 55.598 56.287 -0.034 0.000 0.809 347 K CB 1.792 34.297 32.500 0.008 0.000 1.131 347 K HN 0.305 nan 8.250 nan 0.000 0.427 348 K N 0.911 121.243 120.400 -0.113 0.000 2.185 348 K HA 0.340 4.660 4.320 0.000 0.000 0.271 348 K C -0.143 176.518 176.600 0.101 0.000 1.013 348 K CA -0.690 55.569 56.287 -0.048 0.000 0.943 348 K CB 1.066 33.463 32.500 -0.172 0.000 0.998 348 K HN 0.157 nan 8.250 nan 0.000 0.468 349 V N 3.115 123.091 119.914 0.104 0.000 2.439 349 V HA 0.187 4.307 4.120 0.000 0.000 0.282 349 V C -0.149 175.987 176.094 0.070 0.000 1.039 349 V CA -0.809 61.542 62.300 0.085 0.000 0.913 349 V CB 1.527 33.377 31.823 0.045 0.000 0.983 349 V HN 0.441 nan 8.190 nan 0.000 0.460 350 V N 3.635 123.504 119.914 -0.076 0.000 2.532 350 V HA 0.934 5.054 4.120 0.000 0.000 0.295 350 V C 0.593 176.358 176.094 -0.549 0.000 1.041 350 V CA -0.140 61.929 62.300 -0.385 0.000 0.926 350 V CB 1.574 33.006 31.823 -0.651 0.000 0.992 350 V HN 1.029 nan 8.190 nan 0.000 0.457 351 G N 1.784 110.295 108.800 -0.482 0.000 2.733 351 G HA2 0.529 4.489 3.960 0.000 0.000 0.297 351 G HA3 0.529 4.489 3.960 0.000 0.000 0.297 351 G C -1.609 173.201 174.900 -0.150 0.000 1.422 351 G CA -0.801 44.137 45.100 -0.269 0.000 0.942 351 G HN 0.589 nan 8.290 nan 0.000 0.510 352 W N 0.798 122.234 121.300 0.228 0.000 2.137 352 W HA 0.346 5.007 4.660 0.001 0.000 0.344 352 W C 0.943 177.657 176.519 0.325 0.000 1.286 352 W CA -0.030 57.517 57.345 0.336 0.000 1.240 352 W CB 0.559 30.182 29.460 0.271 0.000 1.141 352 W HN 0.753 nan 8.180 nan 0.000 0.579 353 D N 2.031 122.846 120.400 0.692 0.000 2.472 353 D HA -0.007 4.633 4.640 0.000 0.000 0.237 353 D C -1.773 174.779 176.300 0.420 0.000 1.141 353 D CA -0.988 53.240 54.000 0.381 0.000 0.875 353 D CB 0.740 41.639 40.800 0.165 0.000 1.192 353 D HN 0.118 nan 8.370 nan 0.000 0.450 354 P HA 0.032 nan 4.420 nan 0.000 0.243 354 P C 0.478 177.875 177.300 0.162 0.000 1.672 354 P CA -0.233 62.930 63.100 0.106 0.000 1.000 354 P CB 0.040 31.735 31.700 -0.010 0.000 1.562 355 S N 0.236 115.996 115.700 0.099 0.000 2.442 355 S HA -0.171 4.299 4.470 0.000 0.000 0.236 355 S C 1.565 176.083 174.600 -0.137 0.000 1.007 355 S CA 1.155 59.204 58.200 -0.252 0.000 0.965 355 S CB -1.056 61.593 63.200 -0.919 0.000 0.773 355 S HN 0.249 nan 8.310 nan 0.000 0.504 356 D N 2.447 122.841 120.400 -0.011 0.000 2.263 356 D HA -0.156 4.484 4.640 0.000 0.000 0.208 356 D C 1.906 178.239 176.300 0.055 0.000 0.971 356 D CA 1.589 55.605 54.000 0.027 0.000 0.867 356 D CB -1.323 39.497 40.800 0.033 0.000 0.929 356 D HN 0.663 nan 8.370 nan 0.000 0.492 357 T N -2.280 112.322 114.554 0.079 0.000 3.072 357 T HA -0.052 4.299 4.350 0.000 0.000 0.266 357 T C 1.120 175.893 174.700 0.122 0.000 1.127 357 T CA 0.227 62.386 62.100 0.098 0.000 1.107 357 T CB -0.418 68.515 68.868 0.108 0.000 0.910 357 T HN 0.111 nan 8.240 nan 0.000 0.513 358 S N 1.859 117.636 115.700 0.128 0.000 2.537 358 S HA 0.167 4.637 4.470 0.000 0.000 0.286 358 S C 1.635 176.300 174.600 0.109 0.000 1.299 358 S CA 0.008 58.292 58.200 0.140 0.000 1.067 358 S CB 0.429 63.731 63.200 0.169 0.000 0.864 358 S HN 0.625 nan 8.310 nan 0.000 0.494 359 S N 3.742 119.502 115.700 0.100 0.000 2.469 359 S HA -0.017 4.453 4.470 0.000 0.000 0.238 359 S C 1.665 176.294 174.600 0.049 0.000 0.998 359 S CA 0.774 59.016 58.200 0.070 0.000 0.957 359 S CB -0.542 62.700 63.200 0.070 0.000 0.764 359 S HN 0.890 nan 8.310 nan 0.000 0.514 360 G N 0.693 109.522 108.800 0.048 0.000 2.985 360 G HA2 0.506 4.467 3.960 0.000 0.000 0.209 360 G HA3 0.506 4.467 3.960 0.000 0.000 0.209 360 G C 0.475 175.395 174.900 0.033 0.000 1.165 360 G CA 0.080 45.188 45.100 0.013 0.000 0.776 360 G HN 0.785 nan 8.290 nan 0.000 0.541 361 A N 0.485 123.350 122.820 0.075 0.000 2.448 361 A HA 0.559 4.879 4.320 0.000 0.000 0.239 361 A C 0.886 178.495 177.584 0.040 0.000 1.080 361 A CA 0.768 52.853 52.037 0.079 0.000 0.779 361 A CB 0.152 19.207 19.000 0.092 0.000 1.026 361 A HN 0.623 nan 8.150 nan 0.000 0.499 362 T N -2.160 112.414 114.554 0.033 0.000 2.910 362 T HA 0.472 4.822 4.350 0.000 0.000 0.287 362 T C 0.925 175.636 174.700 0.018 0.000 1.050 362 T CA 0.101 62.211 62.100 0.017 0.000 1.011 362 T CB 1.180 70.050 68.868 0.003 0.000 1.195 362 T HN 0.434 nan 8.240 nan 0.000 0.540 363 S N 0.264 115.969 115.700 0.008 0.000 2.469 363 S HA -0.065 4.405 4.470 0.000 0.000 0.238 363 S C 1.124 175.725 174.600 0.002 0.000 0.998 363 S CA 0.966 59.168 58.200 0.004 0.000 0.957 363 S CB -0.454 62.745 63.200 -0.002 0.000 0.764 363 S HN 0.717 nan 8.310 nan 0.000 0.514 364 D N 1.267 121.671 120.400 0.007 0.000 2.323 364 D HA 0.138 4.778 4.640 0.000 0.000 0.209 364 D C 0.567 176.903 176.300 0.061 0.000 0.973 364 D CA 0.242 54.251 54.000 0.016 0.000 0.874 364 D CB 0.006 40.801 40.800 -0.007 0.000 0.930 364 D HN 0.207 nan 8.370 nan 0.000 0.521 365 S N -0.211 115.520 115.700 0.051 0.000 2.584 365 S HA 0.277 4.747 4.470 0.000 0.000 0.270 365 S C 0.218 174.837 174.600 0.030 0.000 1.346 365 S CA -0.470 57.771 58.200 0.068 0.000 1.018 365 S CB 1.820 65.066 63.200 0.075 0.000 0.899 365 S HN -0.138 nan 8.310 nan 0.000 0.542 366 V N 2.625 122.532 119.914 -0.012 0.000 2.604 366 V HA 0.433 4.553 4.120 0.000 0.000 0.305 366 V C -0.562 175.462 176.094 -0.117 0.000 1.043 366 V CA -0.822 61.415 62.300 -0.104 0.000 0.888 366 V CB 1.681 33.357 31.823 -0.245 0.000 0.995 366 V HN 0.680 nan 8.190 nan 0.000 0.429 367 L N 4.001 125.176 121.223 -0.079 0.000 2.275 367 L HA 0.523 4.863 4.340 0.000 0.000 0.288 367 L C -0.045 176.796 176.870 -0.048 0.000 1.046 367 L CA 0.207 55.022 54.840 -0.042 0.000 0.805 367 L CB 1.391 43.460 42.059 0.017 0.000 1.193 367 L HN 0.816 nan 8.230 nan 0.000 0.426 368 Q N 4.442 124.219 119.800 -0.039 0.000 2.390 368 Q HA 0.230 4.570 4.340 0.000 0.000 0.249 368 Q C -0.662 175.558 176.000 0.368 0.000 0.996 368 Q CA 0.101 55.941 55.803 0.062 0.000 0.899 368 Q CB 0.335 28.993 28.738 -0.133 0.000 1.216 368 Q HN 0.770 nan 8.270 nan 0.000 0.465 369 N N 4.766 123.643 118.700 0.294 0.000 2.439 369 N HA 0.066 4.806 4.740 0.000 0.000 0.243 369 N C 0.463 176.215 175.510 0.404 0.000 1.088 369 N CA -0.355 52.868 53.050 0.289 0.000 0.940 369 N CB 0.424 38.993 38.487 0.136 0.000 1.180 369 N HN 0.751 nan 8.380 nan 0.000 0.505 370 W N 2.977 124.460 121.300 0.305 0.000 2.683 370 W HA 0.162 4.823 4.660 0.000 0.000 0.267 370 W C 0.697 177.266 176.519 0.085 0.000 1.243 370 W CA 0.171 57.691 57.345 0.292 0.000 1.380 370 W CB -0.946 28.797 29.460 0.472 0.000 1.063 370 W HN 0.242 nan 8.180 nan 0.000 0.599 371 T N 1.901 116.118 114.554 -0.561 0.000 2.777 371 T HA -0.139 4.211 4.350 0.000 0.000 0.266 371 T C 1.021 175.552 174.700 -0.283 0.000 1.040 371 T CA 2.457 64.199 62.100 -0.597 0.000 1.141 371 T CB -0.706 67.749 68.868 -0.688 0.000 0.868 371 T HN 0.260 nan 8.240 nan 0.000 0.444 372 c N 3.426 121.923 118.600 -0.171 0.000 4.350 372 c HA -0.101 4.469 4.570 0.000 0.000 0.302 372 c C 1.034 175.058 174.090 -0.111 0.000 1.390 372 c CA -0.003 56.265 56.329 -0.102 0.000 2.016 372 c CB -3.015 39.440 42.510 -0.092 0.000 1.271 372 c HN 0.783 nan 8.230 nan 0.000 0.760 373 S N -0.235 115.391 115.700 -0.122 0.000 2.713 373 S HA 0.774 5.244 4.470 0.000 0.000 0.283 373 S C 1.156 175.715 174.600 -0.068 0.000 1.161 373 S CA 0.098 58.236 58.200 -0.103 0.000 0.999 373 S CB 1.737 64.863 63.200 -0.123 0.000 1.039 373 S HN 1.436 nan 8.310 nan 0.000 0.548 374 A N 1.410 124.196 122.820 -0.056 0.000 1.978 374 A HA -0.058 4.263 4.320 0.000 0.000 0.220 374 A C 2.281 179.846 177.584 -0.033 0.000 1.170 374 A CA 2.130 54.144 52.037 -0.037 0.000 0.636 374 A CB -1.401 17.579 19.000 -0.033 0.000 0.810 374 A HN 1.384 nan 8.150 nan 0.000 0.448 375 S N -1.647 114.027 115.700 -0.043 0.000 2.503 375 S HA 0.073 4.543 4.470 0.000 0.000 0.215 375 S C 0.738 175.317 174.600 -0.036 0.000 1.003 375 S CA 0.461 58.640 58.200 -0.035 0.000 0.910 375 S CB -0.649 62.528 63.200 -0.038 0.000 0.790 375 S HN 0.334 nan 8.310 nan 0.000 0.514 376 T N 2.634 117.157 114.554 -0.051 0.000 2.902 376 T HA 0.459 4.809 4.350 0.000 0.000 0.301 376 T C 1.292 175.983 174.700 -0.014 0.000 1.012 376 T CA 0.747 62.819 62.100 -0.047 0.000 1.151 376 T CB 0.371 69.192 68.868 -0.079 0.000 0.946 376 T HN 0.941 nan 8.240 nan 0.000 0.542 377 G N 2.942 111.743 108.800 0.003 0.000 2.148 377 G HA2 -0.324 3.637 3.960 0.000 0.000 0.254 377 G HA3 -0.324 3.637 3.960 0.000 0.000 0.254 377 G C 1.038 175.946 174.900 0.014 0.000 0.981 377 G CA 0.510 45.620 45.100 0.017 0.000 0.670 377 G HN 0.756 nan 8.290 nan 0.000 0.528 378 T N 0.584 115.143 114.554 0.008 0.000 2.684 378 T HA 0.069 4.419 4.350 0.000 0.000 0.267 378 T C 2.835 177.544 174.700 0.015 0.000 1.036 378 T CA 2.481 64.587 62.100 0.009 0.000 1.148 378 T CB -0.386 68.484 68.868 0.004 0.000 0.863 378 T HN 1.194 nan 8.240 nan 0.000 0.436 379 A N 1.621 124.453 122.820 0.020 0.000 1.858 379 A HA 0.104 4.424 4.320 0.000 0.000 0.216 379 A C 2.694 180.293 177.584 0.025 0.000 1.190 379 A CA 2.042 54.094 52.037 0.026 0.000 0.617 379 A CB -1.329 17.692 19.000 0.036 0.000 0.827 379 A HN 0.509 nan 8.150 nan 0.000 0.443 380 A N -0.194 122.641 122.820 0.024 0.000 1.892 380 A HA -0.248 4.072 4.320 0.000 0.000 0.218 380 A C 2.132 179.727 177.584 0.017 0.000 1.188 380 A CA 2.109 54.159 52.037 0.021 0.000 0.631 380 A CB -0.556 18.456 19.000 0.021 0.000 0.822 380 A HN 0.574 nan 8.150 nan 0.000 0.447 381 K N -0.592 119.819 120.400 0.018 0.000 2.057 381 K HA -0.079 4.241 4.320 0.000 0.000 0.207 381 K C 2.310 178.919 176.600 0.014 0.000 1.049 381 K CA 1.174 57.471 56.287 0.016 0.000 0.931 381 K CB -0.352 32.158 32.500 0.016 0.000 0.714 381 K HN 0.459 nan 8.250 nan 0.000 0.440 382 A N 1.719 124.547 122.820 0.014 0.000 1.972 382 A HA -0.166 4.155 4.320 0.000 0.000 0.219 382 A C 1.682 179.274 177.584 0.013 0.000 1.169 382 A CA 1.442 53.487 52.037 0.013 0.000 0.635 382 A CB -0.186 18.823 19.000 0.015 0.000 0.810 382 A HN 0.210 nan 8.150 nan 0.000 0.446 383 K N -1.502 118.907 120.400 0.014 0.000 2.426 383 K HA 0.239 4.559 4.320 0.000 0.000 0.193 383 K C 0.949 177.554 176.600 0.009 0.000 1.028 383 K CA 0.435 56.730 56.287 0.014 0.000 1.047 383 K CB 0.041 32.552 32.500 0.019 0.000 0.821 383 K HN 0.620 nan 8.250 nan 0.000 0.513 384 G N 2.104 110.908 108.800 0.007 0.000 2.176 384 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 384 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 384 G C -0.023 174.875 174.900 -0.004 0.000 1.024 384 G CA 0.033 45.134 45.100 0.002 0.000 0.755 384 G HN 0.164 nan 8.290 nan 0.000 0.507 385 M N 0.343 119.942 119.600 -0.001 0.000 2.211 385 M HA 0.307 4.787 4.480 0.000 0.000 0.356 385 M C 0.985 177.272 176.300 -0.022 0.000 1.216 385 M CA -0.046 55.248 55.300 -0.011 0.000 1.134 385 M CB 0.791 33.390 32.600 -0.001 0.000 1.564 385 M HN 0.073 nan 8.290 nan 0.000 0.463 386 K N 1.609 121.974 120.400 -0.059 0.000 2.469 386 K HA 0.251 4.571 4.320 0.000 0.000 0.274 386 K C -0.952 175.631 176.600 -0.029 0.000 0.983 386 K CA -0.041 56.202 56.287 -0.073 0.000 0.974 386 K CB 0.529 32.876 32.500 -0.256 0.000 0.913 386 K HN 0.401 nan 8.250 nan 0.000 0.493 387 V N 4.612 124.546 119.914 0.033 0.000 2.487 387 V HA 0.355 4.475 4.120 0.000 0.000 0.298 387 V C -0.212 175.908 176.094 0.043 0.000 1.028 387 V CA -0.809 61.511 62.300 0.032 0.000 0.860 387 V CB 1.513 33.364 31.823 0.046 0.000 0.991 387 V HN 0.571 nan 8.190 nan 0.000 0.427 388 I N 5.224 125.776 120.570 -0.031 0.000 2.336 388 I HA 0.467 4.637 4.170 0.000 0.000 0.292 388 I C -0.045 176.087 176.117 0.025 0.000 0.991 388 I CA -0.813 60.430 61.300 -0.095 0.000 1.227 388 I CB 1.863 39.658 38.000 -0.342 0.000 1.366 388 I HN 0.542 nan 8.210 nan 0.000 0.466 389 V N 2.360 122.313 119.914 0.065 0.000 2.481 389 V HA 0.589 4.709 4.120 0.000 0.000 0.286 389 V C 0.091 176.301 176.094 0.195 0.000 1.042 389 V CA -0.135 62.249 62.300 0.139 0.000 0.928 389 V CB 1.537 33.443 31.823 0.140 0.000 0.986 389 V HN 0.735 nan 8.190 nan 0.000 0.462 390 S N 6.411 122.261 115.700 0.250 0.000 2.204 390 S HA 0.427 4.897 4.470 0.000 0.000 0.147 390 S C -2.460 172.296 174.600 0.261 0.000 1.711 390 S CA -0.679 57.709 58.200 0.314 0.000 1.274 390 S CB 0.780 64.310 63.200 0.550 0.000 1.257 390 S HN 0.882 nan 8.310 nan 0.000 0.404 391 P HA 0.261 nan 4.420 nan 0.000 0.277 391 P C 0.963 178.105 177.300 -0.264 0.000 1.276 391 P CA -0.294 62.670 63.100 -0.227 0.000 0.788 391 P CB 0.637 32.067 31.700 -0.450 0.000 1.114 392 A N 1.056 123.647 122.820 -0.381 0.000 1.927 392 A HA -0.277 4.043 4.320 0.000 0.000 0.220 392 A C 1.776 179.159 177.584 -0.336 0.000 1.185 392 A CA 2.550 54.343 52.037 -0.407 0.000 0.639 392 A CB -1.970 16.778 19.000 -0.420 0.000 0.820 392 A HN 0.639 nan 8.150 nan 0.000 0.451 393 N N 0.008 118.388 118.700 -0.533 0.000 2.519 393 N HA 0.100 4.841 4.740 0.000 0.000 0.186 393 N C 1.139 176.367 175.510 -0.470 0.000 1.062 393 N CA 1.118 53.785 53.050 -0.639 0.000 0.910 393 N CB -0.175 37.515 38.487 -1.328 0.000 0.958 393 N HN 0.528 nan 8.380 nan 0.000 0.445 394 A N -1.044 121.565 122.820 -0.352 0.000 2.431 394 A HA 0.186 4.506 4.320 0.000 0.000 0.239 394 A C -0.363 177.256 177.584 0.058 0.000 1.230 394 A CA -0.344 51.643 52.037 -0.083 0.000 0.928 394 A CB -0.017 18.956 19.000 -0.045 0.000 1.006 394 A HN 0.172 nan 8.150 nan 0.000 0.520 395 Y N 1.374 121.605 120.300 -0.114 0.000 2.632 395 Y HA 0.270 4.820 4.550 0.000 0.000 0.336 395 Y C 1.078 176.959 175.900 -0.033 0.000 1.237 395 Y CA -0.575 57.515 58.100 -0.017 0.000 1.595 395 Y CB 0.020 38.437 38.460 -0.071 0.000 1.508 395 Y HN 0.206 nan 8.280 nan 0.000 0.480 396 L N 1.345 122.568 121.223 0.000 0.000 2.551 396 L HA -0.113 4.227 4.340 0.000 0.000 0.228 396 L C 1.669 178.573 176.870 0.057 0.000 1.153 396 L CA 0.639 55.457 54.840 -0.037 0.000 0.851 396 L CB -0.134 41.874 42.059 -0.085 0.000 0.959 396 L HN 0.535 nan 8.230 nan 0.000 0.451 397 D N -0.840 119.687 120.400 0.211 0.000 2.348 397 D HA -0.105 4.535 4.640 0.000 0.000 0.216 397 D C 0.972 177.462 176.300 0.318 0.000 0.970 397 D CA 0.309 54.581 54.000 0.452 0.000 0.889 397 D CB 0.051 41.115 40.800 0.439 0.000 0.912 397 D HN 0.123 nan 8.370 nan 0.000 0.524 398 M N 1.410 121.101 119.600 0.151 0.000 2.239 398 M HA 0.105 4.586 4.480 0.000 0.000 0.348 398 M C 0.595 176.934 176.300 0.065 0.000 1.239 398 M CA -0.185 55.160 55.300 0.074 0.000 1.114 398 M CB 0.453 33.031 32.600 -0.036 0.000 1.641 398 M HN -0.162 nan 8.290 nan 0.000 0.453 399 K N 2.233 122.721 120.400 0.147 0.000 2.561 399 K HA -0.129 4.191 4.320 0.000 0.000 0.280 399 K C 0.580 177.191 176.600 0.019 0.000 0.975 399 K CA 0.398 56.769 56.287 0.139 0.000 1.024 399 K CB 0.252 32.859 32.500 0.178 0.000 0.883 399 K HN 0.466 nan 8.250 nan 0.000 0.496 400 Y N 1.065 121.311 120.300 -0.091 0.000 2.181 400 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 400 Y C 0.335 175.775 175.900 -0.767 0.000 1.146 400 Y CA 1.283 59.190 58.100 -0.323 0.000 1.164 400 Y CB 0.079 38.428 38.460 -0.186 0.000 0.982 400 Y HN 0.485 nan 8.280 nan 0.000 0.515 401 Y N -3.521 116.757 120.300 -0.036 0.000 2.625 401 Y HA 0.219 4.769 4.550 0.000 0.000 0.338 401 Y C 1.140 176.527 175.900 -0.856 0.000 1.123 401 Y CA -0.955 56.894 58.100 -0.418 0.000 1.046 401 Y CB 1.022 39.395 38.460 -0.145 0.000 1.299 401 Y HN -0.366 nan 8.280 nan 0.000 0.464 402 S N 0.519 115.535 115.700 -1.141 0.000 2.400 402 S HA -0.235 4.235 4.470 0.000 0.000 0.234 402 S C 1.215 175.682 174.600 -0.221 0.000 1.049 402 S CA 2.475 60.218 58.200 -0.762 0.000 1.039 402 S CB -0.414 62.599 63.200 -0.310 0.000 0.856 402 S HN 0.837 nan 8.310 nan 0.000 0.465 403 D N 0.450 120.783 120.400 -0.112 0.000 2.325 403 D HA 0.166 4.806 4.640 0.000 0.000 0.225 403 D C 0.091 176.390 176.300 -0.001 0.000 1.096 403 D CA -0.085 53.898 54.000 -0.028 0.000 0.844 403 D CB -0.499 40.294 40.800 -0.012 0.000 0.925 403 D HN 0.158 nan 8.370 nan 0.000 0.513 404 S N 2.314 118.018 115.700 0.006 0.000 2.552 404 S HA 0.089 4.559 4.470 0.000 0.000 0.289 404 S C -1.290 173.313 174.600 0.005 0.000 1.304 404 S CA -0.677 57.541 58.200 0.030 0.000 1.063 404 S CB 1.193 64.456 63.200 0.106 0.000 0.848 404 S HN 0.275 nan 8.310 nan 0.000 0.499 405 P HA 0.121 nan 4.420 nan 0.000 0.236 405 P C 0.152 177.403 177.300 -0.082 0.000 1.177 405 P CA 0.607 63.660 63.100 -0.078 0.000 0.773 405 P CB -0.222 31.397 31.700 -0.135 0.000 0.878 406 I N -5.515 115.023 120.570 -0.052 0.000 3.074 406 I HA 0.848 5.018 4.170 0.000 0.000 0.310 406 I C -0.427 175.818 176.117 0.214 0.000 1.153 406 I CA -1.033 60.288 61.300 0.036 0.000 0.993 406 I CB 2.035 40.024 38.000 -0.020 0.000 1.237 406 I HN 0.028 nan 8.210 nan 0.000 0.443 407 G N 1.887 110.836 108.800 0.248 0.000 2.515 407 G HA2 0.075 4.036 3.960 0.000 0.000 0.686 407 G HA3 0.075 4.036 3.960 0.000 0.000 0.686 407 G C -1.439 173.525 174.900 0.106 0.000 1.274 407 G CA -0.810 44.436 45.100 0.243 0.000 0.874 407 G HN 0.751 nan 8.290 nan 0.000 0.631 408 L N -0.135 121.158 121.223 0.117 0.000 2.492 408 L HA 0.767 5.107 4.340 0.000 0.000 0.263 408 L C 1.364 178.324 176.870 0.149 0.000 1.062 408 L CA -0.450 54.473 54.840 0.139 0.000 0.817 408 L CB 1.557 43.735 42.059 0.197 0.000 1.441 408 L HN 0.926 nan 8.230 nan 0.000 0.493 409 Q N -0.609 119.276 119.800 0.141 0.000 1.950 409 Q HA 0.006 4.346 4.340 0.000 0.000 0.207 409 Q C 0.582 176.561 176.000 -0.036 0.000 0.813 409 Q CA -0.322 55.513 55.803 0.052 0.000 0.989 409 Q CB -0.223 28.619 28.738 0.174 0.000 1.241 409 Q HN 0.877 nan 8.270 nan 0.000 0.418 410 W N 1.312 122.575 121.300 -0.061 0.000 2.595 410 W HA 0.132 4.792 4.660 0.000 0.000 0.257 410 W C 0.342 176.776 176.519 -0.141 0.000 1.267 410 W CA 0.128 57.413 57.345 -0.099 0.000 1.300 410 W CB -0.192 29.215 29.460 -0.088 0.000 1.120 410 W HN 0.052 nan 8.180 nan 0.000 0.618 411 R N 1.181 121.176 120.500 -0.842 0.000 2.466 411 R HA 0.322 4.663 4.340 0.000 0.000 0.279 411 R C 1.021 177.026 176.300 -0.492 0.000 0.976 411 R CA 0.517 56.135 56.100 -0.803 0.000 1.081 411 R CB 0.077 29.715 30.300 -1.104 0.000 1.215 411 R HN 0.181 nan 8.270 nan 0.000 0.546 412 G N 1.243 109.783 108.800 -0.434 0.000 2.725 412 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 412 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 412 G C -0.566 174.070 174.900 -0.441 0.000 1.357 412 G CA -0.805 43.967 45.100 -0.546 0.000 0.866 412 G HN 0.119 nan 8.290 nan 0.000 0.548 413 F N -0.749 119.129 119.950 -0.121 0.000 2.375 413 F HA 0.602 5.129 4.527 0.000 0.000 0.333 413 F C 0.884 176.571 175.800 -0.189 0.000 1.104 413 F CA -1.150 56.766 58.000 -0.138 0.000 1.149 413 F CB 1.863 40.797 39.000 -0.110 0.000 1.190 413 F HN 0.309 nan 8.300 nan 0.000 0.533 414 V N 3.662 123.553 119.914 -0.038 0.000 2.340 414 V HA 0.225 4.345 4.120 0.000 0.000 0.277 414 V C -0.076 175.884 176.094 -0.223 0.000 1.017 414 V CA -1.060 61.154 62.300 -0.142 0.000 0.820 414 V CB 0.418 32.142 31.823 -0.166 0.000 1.028 414 V HN 0.884 nan 8.190 nan 0.000 0.436 415 N N 2.162 120.759 118.700 -0.171 0.000 2.418 415 N HA 0.190 4.930 4.740 0.000 0.000 0.283 415 N C 0.800 176.355 175.510 0.075 0.000 1.267 415 N CA -0.279 52.742 53.050 -0.048 0.000 0.975 415 N CB 0.949 39.347 38.487 -0.148 0.000 1.167 415 N HN 0.260 nan 8.380 nan 0.000 0.581 416 T N -0.169 114.557 114.554 0.286 0.000 2.788 416 T HA -0.177 4.173 4.350 0.000 0.000 0.268 416 T C 1.664 176.467 174.700 0.172 0.000 1.044 416 T CA 1.598 63.901 62.100 0.338 0.000 1.139 416 T CB -0.633 68.543 68.868 0.513 0.000 0.867 416 T HN 0.640 nan 8.240 nan 0.000 0.454 417 N N 0.872 119.441 118.700 -0.218 0.000 2.084 417 N HA -0.098 4.642 4.740 0.000 0.000 0.190 417 N C 2.029 177.370 175.510 -0.281 0.000 1.030 417 N CA 1.035 53.586 53.050 -0.832 0.000 0.849 417 N CB -0.078 37.771 38.487 -1.062 0.000 1.012 417 N HN 0.213 nan 8.380 nan 0.000 0.423 418 R N -0.237 120.180 120.500 -0.138 0.000 2.120 418 R HA -0.035 4.305 4.340 0.000 0.000 0.234 418 R C 1.782 178.117 176.300 0.059 0.000 1.123 418 R CA 1.315 57.386 56.100 -0.050 0.000 0.975 418 R CB -0.304 29.945 30.300 -0.084 0.000 0.866 418 R HN 0.349 nan 8.270 nan 0.000 0.446 419 A N -0.817 122.058 122.820 0.092 0.000 2.168 419 A HA -0.147 4.173 4.320 0.000 0.000 0.215 419 A C 1.624 179.464 177.584 0.427 0.000 1.152 419 A CA 0.772 52.932 52.037 0.205 0.000 0.716 419 A CB -0.345 18.740 19.000 0.141 0.000 0.794 419 A HN 0.584 nan 8.150 nan 0.000 0.465 420 Y N -0.261 120.143 120.300 0.174 0.000 2.464 420 Y HA 0.226 4.776 4.550 0.000 0.000 0.288 420 Y C 0.349 176.275 175.900 0.045 0.000 1.133 420 Y CA 0.328 58.446 58.100 0.031 0.000 1.223 420 Y CB 0.385 38.864 38.460 0.032 0.000 1.187 420 Y HN 0.203 nan 8.280 nan 0.000 0.539 421 N N 2.623 121.462 118.700 0.232 0.000 3.245 421 N HA 0.087 4.827 4.740 0.000 0.000 0.296 421 N C -1.372 174.261 175.510 0.205 0.000 1.254 421 N CA 0.084 53.217 53.050 0.139 0.000 1.190 421 N CB -0.661 37.882 38.487 0.094 0.000 1.460 421 N HN 0.466 nan 8.380 nan 0.000 0.538 422 W N -0.486 120.734 121.300 -0.134 0.000 2.989 422 W HA 0.486 5.146 4.660 0.000 0.000 0.344 422 W C -1.762 174.685 176.519 -0.121 0.000 1.233 422 W CA -0.843 56.438 57.345 -0.107 0.000 1.187 422 W CB 0.494 29.898 29.460 -0.093 0.000 1.443 422 W HN -0.009 nan 8.180 nan 0.000 0.573 423 D N 0.232 120.650 120.400 0.030 0.000 2.732 423 D HA 0.501 5.141 4.640 0.000 0.000 0.229 423 D C -2.008 174.328 176.300 0.060 0.000 1.152 423 D CA -1.780 52.112 54.000 -0.179 0.000 0.854 423 D CB 3.470 44.224 40.800 -0.077 0.000 1.590 423 D HN -0.159 nan 8.370 nan 0.000 0.468 424 P HA -0.135 nan 4.420 nan 0.000 0.217 424 P C 1.103 178.470 177.300 0.111 0.000 1.148 424 P CA 1.540 64.681 63.100 0.068 0.000 0.828 424 P CB -0.011 31.526 31.700 -0.271 0.000 0.783 425 T N -4.442 110.169 114.554 0.095 0.000 3.007 425 T HA -0.114 4.237 4.350 0.000 0.000 0.270 425 T C 1.322 176.069 174.700 0.078 0.000 1.107 425 T CA 0.974 63.126 62.100 0.087 0.000 1.118 425 T CB -0.866 68.047 68.868 0.075 0.000 0.889 425 T HN 0.022 nan 8.240 nan 0.000 0.506 426 D N 0.684 121.145 120.400 0.103 0.000 2.144 426 D HA -0.060 4.580 4.640 0.000 0.000 0.199 426 D C 2.258 178.599 176.300 0.068 0.000 0.984 426 D CA 0.963 55.017 54.000 0.091 0.000 0.834 426 D CB -0.707 40.173 40.800 0.133 0.000 0.955 426 D HN 0.556 nan 8.370 nan 0.000 0.465 427 c N 0.239 118.894 118.600 0.091 0.000 2.486 427 c HA 0.277 4.848 4.570 0.000 0.000 0.279 427 c C 0.950 175.058 174.090 0.029 0.000 1.302 427 c CA -0.169 56.188 56.329 0.046 0.000 1.720 427 c CB -0.266 42.283 42.510 0.066 0.000 2.030 427 c HN 0.210 nan 8.230 nan 0.000 0.490 428 I N 0.746 121.344 120.570 0.046 0.000 2.692 428 I HA 0.428 4.598 4.170 0.000 0.000 0.293 428 I C -1.502 174.639 176.117 0.041 0.000 1.200 428 I CA -0.519 60.802 61.300 0.034 0.000 1.036 428 I CB 1.399 39.421 38.000 0.038 0.000 1.258 428 I HN 0.004 nan 8.210 nan 0.000 0.421 429 K N 4.708 125.125 120.400 0.029 0.000 2.164 429 K HA 0.568 4.889 4.320 0.000 0.000 0.258 429 K C 0.430 177.046 176.600 0.027 0.000 0.951 429 K CA -0.018 56.286 56.287 0.029 0.000 0.844 429 K CB 1.646 34.157 32.500 0.019 0.000 1.099 429 K HN 0.947 nan 8.250 nan 0.000 0.435 430 G N 0.526 109.344 108.800 0.029 0.000 2.143 430 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 430 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 430 G C 0.096 175.014 174.900 0.029 0.000 0.991 430 G CA 0.407 45.522 45.100 0.025 0.000 0.689 430 G HN 0.818 nan 8.290 nan 0.000 0.522 431 A N -0.636 122.208 122.820 0.040 0.000 2.299 431 A HA 0.768 5.088 4.320 0.000 0.000 0.332 431 A C 0.241 177.860 177.584 0.057 0.000 1.131 431 A CA -0.037 52.027 52.037 0.044 0.000 0.844 431 A CB 0.744 19.772 19.000 0.048 0.000 1.251 431 A HN 0.668 nan 8.150 nan 0.000 0.486 432 N N 1.180 119.912 118.700 0.053 0.000 2.482 432 N HA 0.290 5.030 4.740 0.000 0.000 0.242 432 N C -0.950 174.624 175.510 0.106 0.000 1.100 432 N CA -0.271 52.820 53.050 0.067 0.000 0.946 432 N CB -0.069 38.440 38.487 0.037 0.000 1.227 432 N HN 0.516 nan 8.380 nan 0.000 0.508 433 I N 4.543 125.209 120.570 0.161 0.000 2.308 433 I HA -0.045 4.125 4.170 0.000 0.000 0.293 433 I C 1.006 177.319 176.117 0.326 0.000 1.078 433 I CA -0.396 61.029 61.300 0.208 0.000 1.292 433 I CB 0.456 38.586 38.000 0.216 0.000 1.423 433 I HN 0.678 nan 8.210 nan 0.000 0.493 434 Y N 6.804 127.160 120.300 0.094 0.000 2.200 434 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 434 Y C 1.415 177.442 175.900 0.212 0.000 1.137 434 Y CA 0.841 59.010 58.100 0.115 0.000 1.163 434 Y CB 0.466 38.916 38.460 -0.017 0.000 0.988 434 Y HN 0.698 nan 8.280 nan 0.000 0.518 435 G N -0.725 108.138 108.800 0.105 0.000 2.455 435 G HA2 0.276 4.237 3.960 0.000 0.000 0.223 435 G HA3 0.276 4.237 3.960 0.000 0.000 0.223 435 G C -2.055 172.789 174.900 -0.094 0.000 1.226 435 G CA -0.317 44.755 45.100 -0.046 0.000 0.948 435 G HN -0.033 nan 8.290 nan 0.000 0.478 436 V N 0.534 120.474 119.914 0.043 0.000 2.735 436 V HA 0.771 4.891 4.120 0.000 0.000 0.310 436 V C -0.611 175.635 176.094 0.255 0.000 1.061 436 V CA -0.556 61.822 62.300 0.130 0.000 0.913 436 V CB 1.843 33.738 31.823 0.120 0.000 1.005 436 V HN 0.832 nan 8.190 nan 0.000 0.428 437 E N 1.708 122.051 120.200 0.239 0.000 2.260 437 E HA 0.468 4.818 4.350 0.000 0.000 0.266 437 E C -1.141 175.560 176.600 0.169 0.000 0.887 437 E CA -0.406 56.142 56.400 0.246 0.000 0.777 437 E CB 1.859 31.725 29.700 0.277 0.000 1.205 437 E HN 0.673 nan 8.360 nan 0.000 0.414 438 S N 2.458 118.226 115.700 0.113 0.000 2.499 438 S HA 0.214 4.685 4.470 0.000 0.000 0.275 438 S C -0.187 174.354 174.600 -0.098 0.000 1.257 438 S CA -0.474 57.742 58.200 0.026 0.000 1.050 438 S CB 0.874 64.087 63.200 0.021 0.000 0.937 438 S HN 0.547 nan 8.310 nan 0.000 0.490 439 T N 1.287 115.699 114.554 -0.237 0.000 2.758 439 T HA 0.558 4.908 4.350 0.000 0.000 0.285 439 T C -0.539 173.833 174.700 -0.547 0.000 0.981 439 T CA -0.769 61.008 62.100 -0.538 0.000 0.965 439 T CB 0.633 69.021 68.868 -0.799 0.000 0.927 439 T HN 0.304 nan 8.240 nan 0.000 0.448 440 L N 4.943 125.860 121.223 -0.511 0.000 2.360 440 L HA 0.528 4.868 4.340 0.000 0.000 0.265 440 L C -0.919 175.789 176.870 -0.269 0.000 1.066 440 L CA -0.814 53.884 54.840 -0.237 0.000 0.929 440 L CB -0.079 41.924 42.059 -0.093 0.000 1.306 440 L HN 0.756 nan 8.230 nan 0.000 0.434 441 W N 2.344 123.616 121.300 -0.047 0.000 2.150 441 W HA 0.336 4.996 4.660 0.000 0.000 0.341 441 W C 1.242 177.776 176.519 0.024 0.000 1.276 441 W CA 0.044 57.346 57.345 -0.072 0.000 1.238 441 W CB 0.689 30.068 29.460 -0.134 0.000 1.128 441 W HN 0.569 nan 8.180 nan 0.000 0.581 442 T N -2.377 112.345 114.554 0.280 0.000 3.339 442 T HA 0.158 4.509 4.350 0.000 0.000 0.292 442 T C 0.772 175.592 174.700 0.201 0.000 1.012 442 T CA -0.370 61.886 62.100 0.259 0.000 0.937 442 T CB -0.036 69.175 68.868 0.571 0.000 1.164 442 T HN 0.289 nan 8.240 nan 0.000 0.509 443 E N 2.359 122.584 120.200 0.042 0.000 2.147 443 E HA -0.140 4.210 4.350 0.000 0.000 0.199 443 E C 2.006 178.655 176.600 0.081 0.000 1.005 443 E CA 2.225 58.656 56.400 0.051 0.000 0.810 443 E CB -0.180 29.508 29.700 -0.020 0.000 0.736 443 E HN 0.800 nan 8.360 nan 0.000 0.460 444 T N -2.854 111.553 114.554 -0.245 0.000 3.084 444 T HA 0.244 4.594 4.350 0.000 0.000 0.270 444 T C -0.004 174.593 174.700 -0.172 0.000 1.008 444 T CA -0.484 61.483 62.100 -0.221 0.000 0.900 444 T CB -0.236 68.482 68.868 -0.250 0.000 1.084 444 T HN -0.033 nan 8.240 nan 0.000 0.538 445 F N 0.791 120.797 119.950 0.095 0.000 2.426 445 F HA 0.583 5.110 4.527 0.000 0.000 0.348 445 F C 0.805 176.685 175.800 0.133 0.000 1.124 445 F CA -1.402 56.699 58.000 0.169 0.000 1.008 445 F CB 2.146 41.301 39.000 0.258 0.000 1.139 445 F HN -0.197 nan 8.300 nan 0.000 0.452 446 V N 0.314 120.498 119.914 0.450 0.000 3.151 446 V HA 0.024 4.144 4.120 0.000 0.000 0.241 446 V C 0.779 176.983 176.094 0.183 0.000 1.173 446 V CA 0.754 63.057 62.300 0.004 0.000 1.154 446 V CB 0.741 32.536 31.823 -0.047 0.000 0.898 446 V HN 0.825 nan 8.190 nan 0.000 0.473 447 T N -3.071 111.587 114.554 0.173 0.000 2.950 447 T HA 0.323 4.673 4.350 0.000 0.000 0.288 447 T C 0.697 175.509 174.700 0.187 0.000 1.035 447 T CA -0.172 61.959 62.100 0.052 0.000 1.028 447 T CB 2.279 70.961 68.868 -0.310 0.000 1.109 447 T HN 0.128 nan 8.240 nan 0.000 0.514 448 Q N 0.171 120.064 119.800 0.155 0.000 2.096 448 Q HA -0.214 4.127 4.340 0.000 0.000 0.204 448 Q C 1.179 177.197 176.000 0.029 0.000 0.982 448 Q CA 2.232 58.083 55.803 0.079 0.000 0.850 448 Q CB -0.311 28.466 28.738 0.066 0.000 0.901 448 Q HN 0.763 nan 8.270 nan 0.000 0.422 449 D N -0.432 119.959 120.400 -0.014 0.000 2.149 449 D HA -0.175 4.465 4.640 0.000 0.000 0.198 449 D C 1.619 177.976 176.300 0.094 0.000 0.990 449 D CA 1.503 55.511 54.000 0.014 0.000 0.839 449 D CB -0.402 40.376 40.800 -0.036 0.000 0.948 449 D HN 0.554 nan 8.370 nan 0.000 0.460 450 H N -0.024 119.069 119.070 0.037 0.000 2.353 450 H HA -0.022 4.534 4.556 0.000 0.000 0.300 450 H C 2.305 177.522 175.328 -0.185 0.000 1.090 450 H CA 0.476 56.499 56.048 -0.041 0.000 1.327 450 H CB 0.017 29.816 29.762 0.061 0.000 1.383 450 H HN 0.084 nan 8.280 nan 0.000 0.508 451 L N 0.509 121.713 121.223 -0.031 0.000 2.012 451 L HA -0.221 4.119 4.340 0.000 0.000 0.210 451 L C 2.017 178.892 176.870 0.008 0.000 1.073 451 L CA 1.176 55.925 54.840 -0.153 0.000 0.748 451 L CB -0.402 41.532 42.059 -0.208 0.000 0.891 451 L HN 0.286 nan 8.230 nan 0.000 0.431 452 D N -0.744 119.734 120.400 0.131 0.000 2.123 452 D HA -0.241 4.399 4.640 0.000 0.000 0.196 452 D C 1.943 178.459 176.300 0.360 0.000 0.992 452 D CA 1.319 55.491 54.000 0.287 0.000 0.833 452 D CB -0.313 40.616 40.800 0.216 0.000 0.954 452 D HN 0.322 nan 8.370 nan 0.000 0.455 453 Y N 0.308 120.703 120.300 0.159 0.000 2.181 453 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 453 Y C 2.070 178.143 175.900 0.289 0.000 1.146 453 Y CA 1.437 59.664 58.100 0.212 0.000 1.164 453 Y CB 0.056 38.593 38.460 0.129 0.000 0.982 453 Y HN -0.117 nan 8.280 nan 0.000 0.515 454 M N -0.860 118.891 119.600 0.252 0.000 2.394 454 M HA -0.009 4.472 4.480 0.000 0.000 0.266 454 M C 2.020 178.312 176.300 -0.012 0.000 1.098 454 M CA 1.068 56.422 55.300 0.089 0.000 1.149 454 M CB -0.769 31.651 32.600 -0.300 0.000 1.369 454 M HN 0.342 nan 8.290 nan 0.000 0.450 455 L N -1.662 119.530 121.223 -0.051 0.000 2.341 455 L HA -0.049 4.291 4.340 0.000 0.000 0.214 455 L C -0.117 176.443 176.870 -0.517 0.000 1.115 455 L CA 0.515 55.182 54.840 -0.288 0.000 0.820 455 L CB -0.066 41.783 42.059 -0.350 0.000 0.944 455 L HN 0.130 nan 8.230 nan 0.000 0.452 456 Y N -0.680 119.715 120.300 0.158 0.000 2.338 456 Y HA 0.298 4.848 4.550 0.000 0.000 0.333 456 Y C -1.852 174.209 175.900 0.268 0.000 0.968 456 Y CA -2.086 56.112 58.100 0.164 0.000 1.123 456 Y CB 1.199 39.749 38.460 0.151 0.000 1.165 456 Y HN -0.172 nan 8.280 nan 0.000 0.452 457 P HA 0.077 nan 4.420 nan 0.000 0.261 457 P C 0.665 178.063 177.300 0.163 0.000 1.268 457 P CA 0.350 63.580 63.100 0.216 0.000 0.833 457 P CB 0.487 32.286 31.700 0.165 0.000 1.231 458 K N 0.057 120.551 120.400 0.157 0.000 2.074 458 K HA -0.158 4.163 4.320 0.000 0.000 0.209 458 K C 1.829 178.429 176.600 -0.000 0.000 1.048 458 K CA 1.206 57.534 56.287 0.069 0.000 0.926 458 K CB -0.828 31.625 32.500 -0.080 0.000 0.713 458 K HN 0.129 nan 8.250 nan 0.000 0.444 459 L N 1.689 122.809 121.223 -0.172 0.000 2.131 459 L HA -0.130 4.211 4.340 0.000 0.000 0.210 459 L C 1.890 178.705 176.870 -0.093 0.000 1.092 459 L CA 1.331 56.059 54.840 -0.187 0.000 0.759 459 L CB -0.278 41.532 42.059 -0.414 0.000 0.903 459 L HN 0.127 nan 8.230 nan 0.000 0.435 460 L N -1.603 119.562 121.223 -0.096 0.000 2.046 460 L HA -0.203 4.137 4.340 0.000 0.000 0.208 460 L C 2.474 179.468 176.870 0.207 0.000 1.077 460 L CA 1.349 56.186 54.840 -0.004 0.000 0.747 460 L CB -1.012 41.030 42.059 -0.029 0.000 0.896 460 L HN 0.199 nan 8.230 nan 0.000 0.432 461 S N 0.059 115.904 115.700 0.243 0.000 2.348 461 S HA -0.187 4.283 4.470 0.000 0.000 0.221 461 S C 1.725 176.359 174.600 0.056 0.000 1.033 461 S CA 1.682 59.947 58.200 0.107 0.000 1.010 461 S CB -0.540 62.814 63.200 0.256 0.000 0.891 461 S HN 0.470 nan 8.310 nan 0.000 0.442 462 N N 1.261 120.040 118.700 0.130 0.000 2.104 462 N HA -0.101 4.639 4.740 0.000 0.000 0.190 462 N C 1.982 177.540 175.510 0.081 0.000 1.024 462 N CA 0.958 54.107 53.050 0.164 0.000 0.853 462 N CB -0.245 38.367 38.487 0.207 0.000 1.008 462 N HN 0.407 nan 8.380 nan 0.000 0.424 463 A N 1.300 124.174 122.820 0.091 0.000 1.940 463 A HA -0.220 4.100 4.320 0.000 0.000 0.219 463 A C 2.044 179.714 177.584 0.143 0.000 1.176 463 A CA 1.508 53.622 52.037 0.129 0.000 0.631 463 A CB -0.507 18.580 19.000 0.146 0.000 0.814 463 A HN 0.387 nan 8.150 nan 0.000 0.446 464 E N -0.386 119.873 120.200 0.097 0.000 2.107 464 E HA -0.093 4.257 4.350 0.000 0.000 0.191 464 E C 1.757 178.330 176.600 -0.045 0.000 0.982 464 E CA 1.123 57.584 56.400 0.102 0.000 0.809 464 E CB -0.113 29.677 29.700 0.149 0.000 0.756 464 E HN 0.277 nan 8.360 nan 0.000 0.459 465 V N 0.515 120.277 119.914 -0.254 0.000 2.392 465 V HA -0.210 3.910 4.120 0.000 0.000 0.249 465 V C 2.263 178.225 176.094 -0.221 0.000 1.059 465 V CA 1.912 63.933 62.300 -0.465 0.000 1.051 465 V CB -0.726 30.541 31.823 -0.927 0.000 0.658 465 V HN 0.523 nan 8.190 nan 0.000 0.455 466 G N -1.843 106.932 108.800 -0.042 0.000 2.408 466 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 466 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 466 G C 1.464 176.515 174.900 0.251 0.000 1.156 466 G CA 0.513 45.679 45.100 0.110 0.000 0.793 466 G HN 0.581 nan 8.290 nan 0.000 0.535 467 W N 1.513 122.847 121.300 0.056 0.000 2.601 467 W HA 0.187 4.846 4.660 -0.000 0.000 0.292 467 W C -0.263 176.270 176.519 0.024 0.000 1.153 467 W CA 0.925 58.304 57.345 0.057 0.000 1.448 467 W CB -0.140 29.359 29.460 0.065 0.000 1.113 467 W HN -0.059 nan 8.180 nan 0.000 0.548 468 T N 2.450 117.162 114.554 0.263 0.000 2.869 468 T HA 0.449 4.799 4.350 0.000 0.000 0.295 468 T C 0.198 174.902 174.700 0.006 0.000 0.987 468 T CA -0.247 61.952 62.100 0.164 0.000 1.109 468 T CB 1.449 70.443 68.868 0.209 0.000 0.932 468 T HN 0.172 nan 8.240 nan 0.000 0.518 469 A N 2.962 125.759 122.820 -0.038 0.000 2.498 469 A HA 0.184 4.504 4.320 0.000 0.000 0.239 469 A C 1.745 179.298 177.584 -0.052 0.000 1.068 469 A CA -0.283 51.709 52.037 -0.076 0.000 0.766 469 A CB 0.002 18.950 19.000 -0.086 0.000 1.003 469 A HN 1.009 nan 8.150 nan 0.000 0.497 470 R N 1.853 122.314 120.500 -0.066 0.000 2.103 470 R HA -0.186 4.154 4.340 0.000 0.000 0.242 470 R C 1.950 178.227 176.300 -0.038 0.000 1.142 470 R CA 2.059 58.117 56.100 -0.071 0.000 0.960 470 R CB -0.633 29.630 30.300 -0.062 0.000 0.858 470 R HN 0.886 nan 8.270 nan 0.000 0.439 471 G N -0.469 108.314 108.800 -0.027 0.000 2.470 471 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 471 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 471 G C 0.531 175.439 174.900 0.012 0.000 1.121 471 G CA 0.964 46.059 45.100 -0.009 0.000 0.766 471 G HN 0.368 nan 8.290 nan 0.000 0.553 472 D N -0.849 119.564 120.400 0.021 0.000 2.369 472 D HA 0.168 4.808 4.640 0.000 0.000 0.211 472 D C 0.943 177.300 176.300 0.095 0.000 1.077 472 D CA -0.169 53.864 54.000 0.055 0.000 0.842 472 D CB 0.380 41.216 40.800 0.059 0.000 0.947 472 D HN 0.129 nan 8.370 nan 0.000 0.509 473 R N 0.808 121.355 120.500 0.079 0.000 2.368 473 R HA 0.535 4.875 4.340 0.000 0.000 0.302 473 R C -0.604 175.831 176.300 0.225 0.000 1.002 473 R CA -0.437 55.755 56.100 0.153 0.000 0.929 473 R CB 1.181 31.443 30.300 -0.063 0.000 1.073 473 R HN -0.054 nan 8.270 nan 0.000 0.464 474 N N 1.603 120.536 118.700 0.388 0.000 2.537 474 N HA -0.002 4.738 4.740 0.000 0.000 0.281 474 N C 0.211 175.913 175.510 0.320 0.000 1.097 474 N CA -0.611 52.625 53.050 0.310 0.000 0.964 474 N CB 0.883 39.467 38.487 0.161 0.000 1.588 474 N HN 0.721 nan 8.380 nan 0.000 0.511 475 W N 4.343 125.758 121.300 0.192 0.000 2.335 475 W HA -0.185 4.475 4.660 0.000 0.000 0.311 475 W C 0.233 176.755 176.519 0.005 0.000 1.213 475 W CA 1.702 59.056 57.345 0.016 0.000 1.274 475 W CB 0.039 29.566 29.460 0.111 0.000 1.148 475 W HN 0.638 nan 8.180 nan 0.000 0.498 476 D N 0.533 120.864 120.400 -0.115 0.000 2.123 476 D HA -0.240 4.400 4.640 0.000 0.000 0.196 476 D C 1.554 177.693 176.300 -0.268 0.000 0.992 476 D CA 2.196 56.058 54.000 -0.230 0.000 0.833 476 D CB -0.872 39.920 40.800 -0.013 0.000 0.954 476 D HN 0.280 nan 8.370 nan 0.000 0.455 477 D N -0.294 120.020 120.400 -0.143 0.000 2.084 477 D HA -0.190 4.450 4.640 0.000 0.000 0.194 477 D C 1.944 178.119 176.300 -0.208 0.000 0.990 477 D CA 0.714 54.646 54.000 -0.114 0.000 0.826 477 D CB -0.388 40.414 40.800 0.003 0.000 0.971 477 D HN 0.119 nan 8.370 nan 0.000 0.453 478 F N 1.235 120.922 119.950 -0.439 0.000 2.095 478 F HA -0.108 4.419 4.527 0.000 0.000 0.298 478 F C 2.233 177.629 175.800 -0.674 0.000 1.104 478 F CA 1.819 59.481 58.000 -0.565 0.000 1.232 478 F CB -0.338 38.076 39.000 -0.978 0.000 0.987 478 F HN -0.108 nan 8.300 nan 0.000 0.475 479 K N 0.118 119.922 120.400 -0.994 0.000 2.020 479 K HA -0.310 4.010 4.320 0.000 0.000 0.212 479 K C 2.175 178.397 176.600 -0.630 0.000 1.050 479 K CA 2.068 57.721 56.287 -1.056 0.000 0.929 479 K CB -0.389 31.338 32.500 -1.287 0.000 0.714 479 K HN 0.292 nan 8.250 nan 0.000 0.443 480 E N 0.723 120.633 120.200 -0.484 0.000 2.072 480 E HA -0.134 4.216 4.350 0.000 0.000 0.191 480 E C 1.958 178.366 176.600 -0.321 0.000 0.985 480 E CA 1.382 57.576 56.400 -0.344 0.000 0.801 480 E CB 0.015 29.567 29.700 -0.247 0.000 0.750 480 E HN 0.250 nan 8.360 nan 0.000 0.452 481 R N -0.374 119.917 120.500 -0.350 0.000 2.105 481 R HA -0.143 4.197 4.340 0.000 0.000 0.239 481 R C 2.325 178.401 176.300 -0.374 0.000 1.135 481 R CA 1.333 57.246 56.100 -0.312 0.000 0.967 481 R CB -0.484 29.639 30.300 -0.294 0.000 0.861 481 R HN 0.241 nan 8.270 nan 0.000 0.442 482 L N 1.115 121.981 121.223 -0.595 0.000 2.056 482 L HA -0.091 4.249 4.340 0.000 0.000 0.207 482 L C 1.926 178.621 176.870 -0.292 0.000 1.078 482 L CA 1.506 56.024 54.840 -0.537 0.000 0.749 482 L CB -0.287 41.317 42.059 -0.758 0.000 0.901 482 L HN 0.103 nan 8.230 nan 0.000 0.433 483 I N -0.304 120.099 120.570 -0.278 0.000 2.151 483 I HA -0.342 3.828 4.170 0.000 0.000 0.243 483 I C 2.362 178.390 176.117 -0.148 0.000 1.080 483 I CA 1.766 62.953 61.300 -0.188 0.000 1.339 483 I CB -0.444 37.416 38.000 -0.234 0.000 1.039 483 I HN 0.353 nan 8.210 nan 0.000 0.409 484 E N -0.488 119.622 120.200 -0.150 0.000 2.153 484 E HA -0.283 4.067 4.350 0.000 0.000 0.194 484 E C 1.942 178.497 176.600 -0.074 0.000 0.988 484 E CA 1.200 57.538 56.400 -0.102 0.000 0.811 484 E CB -0.204 29.441 29.700 -0.093 0.000 0.746 484 E HN 0.537 nan 8.360 nan 0.000 0.466 485 H N -0.037 118.923 119.070 -0.183 0.000 2.529 485 H HA 0.012 4.568 4.556 0.000 0.000 0.277 485 H C 1.784 177.004 175.328 -0.180 0.000 0.999 485 H CA 1.388 57.339 56.048 -0.162 0.000 1.256 485 H CB 0.139 29.791 29.762 -0.183 0.000 1.402 485 H HN -0.003 nan 8.280 nan 0.000 0.566 486 T N 1.393 115.855 114.554 -0.152 0.000 2.653 486 T HA -0.155 4.195 4.350 0.000 0.000 0.268 486 T C -0.633 173.941 174.700 -0.211 0.000 1.035 486 T CA 1.857 63.802 62.100 -0.259 0.000 1.154 486 T CB -1.003 67.752 68.868 -0.188 0.000 0.862 486 T HN 0.424 nan 8.240 nan 0.000 0.441 487 P HA -0.047 nan 4.420 nan 0.000 0.219 487 P C 1.394 178.620 177.300 -0.122 0.000 1.146 487 P CA 1.120 64.170 63.100 -0.084 0.000 0.808 487 P CB -0.093 31.563 31.700 -0.073 0.000 0.779 488 R N -0.727 119.623 120.500 -0.251 0.000 2.092 488 R HA -0.017 4.323 4.340 0.000 0.000 0.231 488 R C 2.349 178.540 176.300 -0.181 0.000 1.119 488 R CA 1.044 56.970 56.100 -0.290 0.000 0.970 488 R CB -1.042 28.893 30.300 -0.609 0.000 0.864 488 R HN 0.250 nan 8.270 nan 0.000 0.440 489 L N 0.885 121.997 121.223 -0.184 0.000 2.017 489 L HA -0.236 4.104 4.340 0.000 0.000 0.208 489 L C 2.543 179.458 176.870 0.075 0.000 1.073 489 L CA 1.558 56.341 54.840 -0.096 0.000 0.745 489 L CB -0.618 41.227 42.059 -0.356 0.000 0.894 489 L HN 0.232 nan 8.230 nan 0.000 0.432 490 Q N 0.281 120.170 119.800 0.149 0.000 2.077 490 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 490 Q C 1.957 178.004 176.000 0.078 0.000 0.989 490 Q CA 2.142 58.069 55.803 0.207 0.000 0.853 490 Q CB -0.392 28.450 28.738 0.173 0.000 0.907 490 Q HN 0.597 nan 8.270 nan 0.000 0.418 491 N N 0.362 119.074 118.700 0.020 0.000 2.223 491 N HA -0.141 4.600 4.740 0.000 0.000 0.185 491 N C 1.282 176.785 175.510 -0.012 0.000 1.016 491 N CA 0.763 53.811 53.050 -0.003 0.000 0.863 491 N CB 0.023 38.495 38.487 -0.025 0.000 0.983 491 N HN 0.153 nan 8.380 nan 0.000 0.429 492 K N 0.042 120.430 120.400 -0.020 0.000 2.486 492 K HA 0.049 4.370 4.320 0.000 0.000 0.194 492 K C 0.936 177.527 176.600 -0.015 0.000 1.033 492 K CA 0.431 56.700 56.287 -0.031 0.000 1.004 492 K CB 0.299 32.768 32.500 -0.052 0.000 0.798 492 K HN 0.248 nan 8.250 nan 0.000 0.495 493 G N 1.973 110.781 108.800 0.013 0.000 2.147 493 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 493 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 493 G C 0.055 174.972 174.900 0.029 0.000 1.005 493 G CA -0.210 44.902 45.100 0.020 0.000 0.713 493 G HN 0.245 nan 8.290 nan 0.000 0.515 494 I N 0.770 121.370 120.570 0.049 0.000 2.452 494 I HA 0.175 4.345 4.170 0.000 0.000 0.287 494 I C 0.595 176.809 176.117 0.163 0.000 1.079 494 I CA -0.334 61.002 61.300 0.060 0.000 1.387 494 I CB 0.855 38.820 38.000 -0.058 0.000 1.404 494 I HN -0.162 nan 8.210 nan 0.000 0.522 495 K N 8.294 128.759 120.400 0.108 0.000 2.502 495 K HA 0.177 4.497 4.320 0.000 0.000 0.244 495 K C -0.328 176.335 176.600 0.104 0.000 1.249 495 K CA -0.203 56.108 56.287 0.040 0.000 1.193 495 K CB -0.784 31.747 32.500 0.052 0.000 1.674 495 K HN 0.399 nan 8.250 nan 0.000 0.302 496 F N -0.401 119.628 119.950 0.132 0.000 2.440 496 F HA 0.314 4.841 4.527 0.000 0.000 0.323 496 F C 0.301 176.150 175.800 0.080 0.000 1.192 496 F CA -1.416 56.668 58.000 0.141 0.000 1.252 496 F CB 0.214 39.283 39.000 0.115 0.000 1.214 496 F HN 0.111 nan 8.300 nan 0.000 0.578 497 F N 2.470 122.351 119.950 -0.114 0.000 2.420 497 F HA 0.578 5.105 4.527 0.000 0.000 0.352 497 F C 0.147 175.913 175.800 -0.056 0.000 1.108 497 F CA -1.953 55.748 58.000 -0.497 0.000 1.162 497 F CB 0.392 38.556 39.000 -1.393 0.000 1.118 497 F HN 0.751 nan 8.300 nan 0.000 0.510 498 A N 5.606 128.113 122.820 -0.521 0.000 2.906 498 A HA 0.118 4.438 4.320 0.000 0.000 0.289 498 A C -0.015 176.974 177.584 -0.992 0.000 1.675 498 A CA -0.424 51.373 52.037 -0.401 0.000 1.372 498 A CB -1.089 17.817 19.000 -0.157 0.000 1.091 498 A HN 0.701 nan 8.150 nan 0.000 0.579 499 D N 3.758 123.598 120.400 -0.933 0.000 2.434 499 D HA 0.073 4.713 4.640 0.000 0.000 0.252 499 D C -1.288 174.860 176.300 -0.254 0.000 1.185 499 D CA -1.644 51.909 54.000 -0.745 0.000 0.886 499 D CB 1.170 41.897 40.800 -0.122 0.000 1.148 499 D HN 0.262 nan 8.370 nan 0.000 0.483 500 P HA -0.063 nan 4.420 nan 0.000 0.234 500 P C 1.502 178.834 177.300 0.052 0.000 1.167 500 P CA 0.417 63.467 63.100 -0.083 0.000 0.763 500 P CB 0.273 31.889 31.700 -0.140 0.000 0.835 501 I N -1.022 119.668 120.570 0.201 0.000 3.684 501 I HA 0.012 4.182 4.170 0.000 0.000 0.304 501 I C 0.583 176.940 176.117 0.401 0.000 1.278 501 I CA 0.114 61.599 61.300 0.308 0.000 1.272 501 I CB 0.397 38.618 38.000 0.368 0.000 1.029 501 I HN -0.271 nan 8.210 nan 0.000 0.458 502 V N 0.000 120.082 119.914 0.280 0.000 2.409 502 V HA 0.000 4.120 4.120 0.000 0.000 0.244 502 V CA 0.000 62.443 62.300 0.238 0.000 1.235 502 V CB 0.000 31.904 31.823 0.136 0.000 1.184 502 V HN 0.000 nan 8.190 nan 0.000 0.556