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 2isn_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKVITVNEWY TTTVAATXLG RRPTDEDAIL VSAPXXXXPN VRIKAVFDGH DATA SEQUENCE AGEATSQYCA KHAAKHLGKL SEFTFAEVKK ACLSLDAEII RKLGPKHVAG DATA SEQUENCE STGIIVAIER LSAPVVENVV GREIVPRXXX XXFVPLEKLI QEEEEAXXXX DATA SEQUENCE XVGRYPRVPD VQQKTIPAGS FLVTAINIGD SRATLIHSDG GLTRLSKDHK DATA SEQUENCE PNHPTEASRI EKAGGSVETF DVPRVDGVLA LSRAFGDSDF KXNPNLPPEE DATA SEQUENCE QKVIAVPDVR QFYALSSDLL LLACDGVYEP SGXDWAYVRD LTVAEXQRSK DATA SEQUENCE GDLEEVAARV XDYAYDXNSQ DNISVXLVAF HNQEVEHPTA VYKVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.537 176.600 -0.105 0.000 0.988 3 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 3 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 4 K N 3.118 123.454 120.400 -0.107 0.000 2.284 4 K HA 0.235 4.554 4.320 -0.002 0.000 0.287 4 K C -0.421 176.114 176.600 -0.107 0.000 1.081 4 K CA -0.322 55.842 56.287 -0.204 0.000 0.910 4 K CB 1.416 33.827 32.500 -0.148 0.000 1.088 4 K HN 0.085 nan 8.250 nan 0.000 0.478 5 V N 1.371 121.185 119.914 -0.166 0.000 2.680 5 V HA 0.598 4.716 4.120 -0.002 0.000 0.309 5 V C -0.352 175.815 176.094 0.122 0.000 1.052 5 V CA -1.024 61.278 62.300 0.003 0.000 0.908 5 V CB 1.326 33.137 31.823 -0.019 0.000 1.001 5 V HN 0.540 nan 8.190 nan 0.000 0.431 6 I N 3.216 123.919 120.570 0.221 0.000 2.392 6 I HA 0.580 4.749 4.170 -0.002 0.000 0.295 6 I C 0.008 176.189 176.117 0.108 0.000 0.985 6 I CA -0.202 61.243 61.300 0.240 0.000 1.221 6 I CB 2.063 40.158 38.000 0.158 0.000 1.366 6 I HN 0.713 nan 8.210 nan 0.000 0.467 7 T N 5.363 119.971 114.554 0.090 0.000 2.847 7 T HA 0.424 4.772 4.350 -0.002 0.000 0.291 7 T C -0.443 174.287 174.700 0.049 0.000 0.998 7 T CA -0.438 61.694 62.100 0.053 0.000 0.967 7 T CB 1.579 70.472 68.868 0.041 0.000 0.954 7 T HN 0.176 nan 8.240 nan 0.000 0.441 8 V N 4.687 124.625 119.914 0.040 0.000 2.384 8 V HA 0.447 4.566 4.120 -0.002 0.000 0.287 8 V C -0.111 176.014 176.094 0.051 0.000 1.020 8 V CA -0.956 61.369 62.300 0.041 0.000 0.850 8 V CB 1.401 33.244 31.823 0.034 0.000 0.987 8 V HN 0.755 nan 8.190 nan 0.000 0.436 9 N N 4.756 123.488 118.700 0.053 0.000 2.558 9 N HA 0.424 5.163 4.740 -0.002 0.000 0.242 9 N C -0.694 174.852 175.510 0.061 0.000 0.979 9 N CA -0.128 52.958 53.050 0.059 0.000 0.931 9 N CB 1.741 40.248 38.487 0.034 0.000 1.122 9 N HN 0.757 nan 8.380 nan 0.000 0.508 10 E N 2.071 122.333 120.200 0.104 0.000 2.430 10 E HA 0.117 4.465 4.350 -0.002 0.000 0.279 10 E C -0.370 176.388 176.600 0.263 0.000 1.003 10 E CA -0.331 56.149 56.400 0.134 0.000 0.801 10 E CB 1.667 31.443 29.700 0.127 0.000 1.313 10 E HN 0.297 nan 8.360 nan 0.000 0.459 11 W N 1.772 123.058 121.300 -0.024 0.000 2.338 11 W HA -0.383 4.276 4.660 -0.002 0.000 0.294 11 W C -0.257 176.192 176.519 -0.115 0.000 1.426 11 W CA 2.028 59.367 57.345 -0.011 0.000 1.387 11 W CB -1.312 28.245 29.460 0.162 0.000 0.897 11 W HN 0.695 nan 8.180 nan 0.000 0.509 12 Y N 1.167 121.367 120.300 -0.166 0.000 2.720 12 Y HA 0.426 4.974 4.550 -0.002 0.000 0.277 12 Y C 0.759 176.678 175.900 0.031 0.000 1.144 12 Y CA 0.520 58.511 58.100 -0.182 0.000 1.221 12 Y CB 0.108 38.295 38.460 -0.454 0.000 1.163 12 Y HN 0.267 nan 8.280 nan 0.000 0.537 13 T N -3.632 111.081 114.554 0.264 0.000 2.883 13 T HA 0.615 4.963 4.350 -0.002 0.000 0.296 13 T C -0.389 174.383 174.700 0.121 0.000 1.117 13 T CA -0.868 61.257 62.100 0.042 0.000 1.006 13 T CB 2.283 71.119 68.868 -0.054 0.000 1.191 13 T HN -0.160 nan 8.240 nan 0.000 0.508 14 T N 2.172 116.706 114.554 -0.033 0.000 2.847 14 T HA 0.601 4.950 4.350 -0.002 0.000 0.291 14 T C -0.716 173.941 174.700 -0.072 0.000 0.998 14 T CA -0.495 61.632 62.100 0.045 0.000 0.967 14 T CB 1.249 70.189 68.868 0.120 0.000 0.954 14 T HN 0.802 nan 8.240 nan 0.000 0.441 15 T N 3.133 117.668 114.554 -0.032 0.000 2.797 15 T HA 0.645 4.993 4.350 -0.002 0.000 0.279 15 T C 0.006 174.697 174.700 -0.015 0.000 0.991 15 T CA -0.725 61.346 62.100 -0.049 0.000 0.979 15 T CB 1.198 70.046 68.868 -0.033 0.000 0.943 15 T HN 0.561 nan 8.240 nan 0.000 0.444 16 V N 0.143 120.045 119.914 -0.019 0.000 2.604 16 V HA 1.046 5.165 4.120 -0.002 0.000 0.305 16 V C -0.503 175.594 176.094 0.006 0.000 1.043 16 V CA -1.142 61.160 62.300 0.003 0.000 0.888 16 V CB 1.176 32.999 31.823 -0.000 0.000 0.995 16 V HN 1.135 nan 8.190 nan 0.000 0.429 17 A N 3.007 125.843 122.820 0.026 0.000 2.549 17 A HA 1.097 5.416 4.320 -0.002 0.000 0.297 17 A C -0.359 177.254 177.584 0.048 0.000 1.061 17 A CA -0.196 51.858 52.037 0.027 0.000 0.690 17 A CB 1.875 20.889 19.000 0.023 0.000 1.287 17 A HN 2.624 nan 8.150 nan 0.000 0.402 18 A N 0.124 122.967 122.820 0.037 0.000 2.612 18 A HA 0.947 5.265 4.320 -0.002 0.000 0.293 18 A C -0.482 177.121 177.584 0.031 0.000 1.075 18 A CA 0.193 52.257 52.037 0.044 0.000 0.680 18 A CB 1.290 20.305 19.000 0.024 0.000 1.279 18 A HN 2.010 nan 8.150 nan 0.000 0.411 22 G N 0.941 109.749 108.800 0.013 0.000 2.527 22 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.268 22 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.268 22 G C 0.494 175.506 174.900 0.187 0.000 1.175 22 G CA 0.354 45.529 45.100 0.126 0.000 0.962 22 G HN 0.224 nan 8.290 nan 0.000 0.560 23 R N 0.882 121.512 120.500 0.217 0.000 2.363 23 R HA 0.176 4.514 4.340 -0.002 0.000 0.236 23 R C 0.930 177.278 176.300 0.081 0.000 0.966 23 R CA 0.156 56.342 56.100 0.143 0.000 1.100 23 R CB 0.093 30.452 30.300 0.098 0.000 1.125 23 R HN 0.347 nan 8.270 nan 0.000 0.514 24 R N 0.963 121.506 120.500 0.072 0.000 2.540 24 R HA 0.196 4.534 4.340 -0.002 0.000 0.287 24 R C -1.515 174.809 176.300 0.041 0.000 0.980 24 R CA -1.861 54.270 56.100 0.051 0.000 0.966 24 R CB 0.852 31.183 30.300 0.051 0.000 1.106 24 R HN -0.106 nan 8.270 nan 0.000 0.480 25 P HA -0.138 nan 4.420 nan 0.000 0.217 25 P C 0.276 177.590 177.300 0.024 0.000 1.150 25 P CA 1.490 64.606 63.100 0.026 0.000 0.832 25 P CB 0.286 32.000 31.700 0.023 0.000 0.787 26 T N -3.781 110.790 114.554 0.028 0.000 2.887 26 T HA 0.456 4.805 4.350 -0.002 0.000 0.292 26 T C -1.336 173.383 174.700 0.032 0.000 1.087 26 T CA -0.800 61.316 62.100 0.026 0.000 1.009 26 T CB 2.087 70.971 68.868 0.025 0.000 1.203 26 T HN -0.252 nan 8.240 nan 0.000 0.518 27 D N 0.881 121.300 120.400 0.030 0.000 2.440 27 D HA 0.244 4.882 4.640 -0.002 0.000 0.239 27 D C 0.568 176.892 176.300 0.039 0.000 1.084 27 D CA -0.569 53.452 54.000 0.036 0.000 0.843 27 D CB 1.288 42.106 40.800 0.030 0.000 1.097 27 D HN 0.649 nan 8.370 nan 0.000 0.531 28 E N 1.787 122.017 120.200 0.050 0.000 2.444 28 E HA 0.104 4.453 4.350 -0.002 0.000 0.191 28 E C -0.471 176.170 176.600 0.068 0.000 1.041 28 E CA -0.350 56.082 56.400 0.053 0.000 0.883 28 E CB 0.358 30.092 29.700 0.057 0.000 1.024 28 E HN 0.268 nan 8.360 nan 0.000 0.470 29 D N 1.642 122.084 120.400 0.070 0.000 2.255 29 D HA 0.518 5.157 4.640 -0.002 0.000 0.249 29 D C -0.671 175.679 176.300 0.084 0.000 1.078 29 D CA -0.204 53.847 54.000 0.087 0.000 0.896 29 D CB 1.621 42.464 40.800 0.072 0.000 1.194 29 D HN 0.192 nan 8.370 nan 0.000 0.429 30 A N 2.125 125.019 122.820 0.124 0.000 2.449 30 A HA 0.719 5.038 4.320 -0.002 0.000 0.302 30 A C -0.902 176.779 177.584 0.161 0.000 1.048 30 A CA -0.651 51.457 52.037 0.119 0.000 0.708 30 A CB 0.935 20.000 19.000 0.108 0.000 1.274 30 A HN 0.508 nan 8.150 nan 0.000 0.410 31 I N 2.125 122.757 120.570 0.103 0.000 2.436 31 I HA 0.299 4.468 4.170 -0.002 0.000 0.289 31 I C -0.887 175.276 176.117 0.077 0.000 1.010 31 I CA -0.787 60.562 61.300 0.082 0.000 1.098 31 I CB 1.982 40.003 38.000 0.035 0.000 1.266 31 I HN 0.552 nan 8.210 nan 0.000 0.434 32 L N 8.080 129.361 121.223 0.097 0.000 2.302 32 L HA 0.284 4.623 4.340 -0.002 0.000 0.285 32 L C 0.613 177.496 176.870 0.021 0.000 1.090 32 L CA 0.321 55.204 54.840 0.072 0.000 0.866 32 L CB 1.033 43.174 42.059 0.137 0.000 1.244 32 L HN 0.519 nan 8.230 nan 0.000 0.435 33 V N 2.657 122.574 119.914 0.006 0.000 2.407 33 V HA -0.028 4.090 4.120 -0.002 0.000 0.248 33 V C 0.995 177.085 176.094 -0.007 0.000 1.055 33 V CA 1.449 63.747 62.300 -0.003 0.000 1.049 33 V CB -0.880 30.940 31.823 -0.005 0.000 0.662 33 V HN 0.963 nan 8.190 nan 0.000 0.455 34 S N -2.070 113.624 115.700 -0.010 0.000 2.586 34 S HA 0.780 5.249 4.470 -0.002 0.000 0.277 34 S C -1.008 173.576 174.600 -0.026 0.000 1.131 34 S CA -0.152 58.037 58.200 -0.018 0.000 0.848 34 S CB 1.814 65.007 63.200 -0.013 0.000 1.091 34 S HN 1.321 nan 8.310 nan 0.000 0.453 35 A N 1.507 124.303 122.820 -0.040 0.000 2.594 35 A HA 0.915 5.233 4.320 -0.002 0.000 0.296 35 A C -3.336 174.210 177.584 -0.062 0.000 1.056 35 A CA -1.113 50.900 52.037 -0.039 0.000 0.693 35 A CB 1.184 20.174 19.000 -0.017 0.000 1.278 35 A HN 0.678 nan 8.150 nan 0.000 0.408 42 N N -0.006 118.770 118.700 0.126 0.000 2.776 42 N HA -0.155 4.584 4.740 -0.002 0.000 0.250 42 N C -1.414 174.191 175.510 0.159 0.000 1.112 42 N CA 0.636 53.858 53.050 0.286 0.000 0.733 42 N CB -0.522 38.141 38.487 0.293 0.000 1.097 42 N HN 0.344 nan 8.380 nan 0.000 0.558 43 V N 0.993 120.856 119.914 -0.085 0.000 2.623 43 V HA 0.688 4.807 4.120 -0.002 0.000 0.304 43 V C -0.923 174.998 176.094 -0.288 0.000 1.054 43 V CA -0.667 61.593 62.300 -0.067 0.000 0.882 43 V CB 1.696 33.599 31.823 0.133 0.000 1.002 43 V HN 0.171 nan 8.190 nan 0.000 0.424 44 R N 5.448 125.764 120.500 -0.307 0.000 2.637 44 R HA 0.699 5.038 4.340 -0.002 0.000 0.291 44 R C -1.095 175.146 176.300 -0.098 0.000 0.963 44 R CA -0.782 55.156 56.100 -0.270 0.000 0.901 44 R CB 1.791 31.887 30.300 -0.339 0.000 1.160 44 R HN 0.753 nan 8.270 nan 0.000 0.457 45 I N 2.191 122.721 120.570 -0.067 0.000 2.498 45 I HA 0.444 4.612 4.170 -0.002 0.000 0.290 45 I C -0.196 175.909 176.117 -0.019 0.000 1.032 45 I CA -0.602 60.675 61.300 -0.038 0.000 1.073 45 I CB 1.976 39.969 38.000 -0.012 0.000 1.251 45 I HN 0.197 nan 8.210 nan 0.000 0.426 46 K N 4.606 124.995 120.400 -0.018 0.000 2.435 46 K HA 0.951 5.270 4.320 -0.002 0.000 0.251 46 K C -1.269 175.299 176.600 -0.053 0.000 0.954 46 K CA -0.844 55.430 56.287 -0.020 0.000 0.820 46 K CB 2.995 35.483 32.500 -0.020 0.000 1.292 46 K HN 0.677 nan 8.250 nan 0.000 0.436 47 A N 0.518 123.287 122.820 -0.085 0.000 2.601 47 A HA 0.645 4.964 4.320 -0.002 0.000 0.291 47 A C -1.632 175.781 177.584 -0.284 0.000 1.075 47 A CA -0.820 51.061 52.037 -0.261 0.000 0.671 47 A CB 1.415 20.141 19.000 -0.456 0.000 1.277 47 A HN 0.453 nan 8.150 nan 0.000 0.417 48 V N -1.555 118.102 119.914 -0.428 0.000 2.483 48 V HA 0.858 4.977 4.120 -0.002 0.000 0.297 48 V C -1.298 174.562 176.094 -0.390 0.000 1.027 48 V CA -0.636 61.517 62.300 -0.246 0.000 0.855 48 V CB 0.766 32.522 31.823 -0.111 0.000 0.995 48 V HN 0.666 nan 8.190 nan 0.000 0.424 49 F N 2.634 122.612 119.950 0.047 0.000 2.449 49 F HA 0.616 5.143 4.527 -0.001 0.000 0.342 49 F C 0.059 175.898 175.800 0.064 0.000 1.127 49 F CA -0.507 57.533 58.000 0.066 0.000 0.975 49 F CB 1.798 40.821 39.000 0.038 0.000 1.146 49 F HN 0.653 nan 8.300 nan 0.000 0.444 50 D N 2.891 123.438 120.400 0.246 0.000 2.427 50 D HA 0.386 5.024 4.640 -0.002 0.000 0.226 50 D C 0.170 176.585 176.300 0.191 0.000 1.076 50 D CA -0.113 53.998 54.000 0.184 0.000 0.849 50 D CB 1.036 41.927 40.800 0.150 0.000 1.052 50 D HN 0.648 nan 8.370 nan 0.000 0.515 51 G N 2.574 111.450 108.800 0.127 0.000 2.504 51 G HA2 0.522 4.480 3.960 -0.002 0.000 0.288 51 G HA3 0.522 4.480 3.960 -0.002 0.000 0.288 51 G C -0.553 174.390 174.900 0.073 0.000 1.182 51 G CA -0.566 44.547 45.100 0.022 0.000 0.894 51 G HN 0.704 nan 8.290 nan 0.000 0.521 52 H N -1.987 117.119 119.070 0.059 0.000 2.974 52 H HA 0.526 5.081 4.556 -0.002 0.000 0.366 52 H C 0.202 175.552 175.328 0.038 0.000 1.155 52 H CA -0.497 55.575 56.048 0.041 0.000 1.186 52 H CB 1.206 30.984 29.762 0.027 0.000 1.799 52 H HN 1.616 nan 8.280 nan 0.000 0.541 53 A N 1.014 123.925 122.820 0.150 0.000 2.905 53 A HA 0.063 4.382 4.320 -0.002 0.000 0.260 53 A C 0.929 178.542 177.584 0.049 0.000 1.398 53 A CA 1.497 53.593 52.037 0.099 0.000 0.840 53 A CB -1.862 17.220 19.000 0.137 0.000 1.059 53 A HN 2.318 nan 8.150 nan 0.000 0.647 54 G N -1.780 107.039 108.800 0.032 0.000 2.321 54 G HA2 0.538 4.496 3.960 -0.002 0.000 0.339 54 G HA3 0.538 4.496 3.960 -0.002 0.000 0.339 54 G C -0.293 174.610 174.900 0.003 0.000 1.518 54 G CA 0.558 45.668 45.100 0.015 0.000 0.994 54 G HN 1.399 nan 8.290 nan 0.000 0.668 55 E N -0.203 120.003 120.200 0.009 0.000 2.498 55 E HA 0.361 4.710 4.350 -0.002 0.000 0.203 55 E C 1.832 178.436 176.600 0.008 0.000 1.013 55 E CA 1.112 57.518 56.400 0.010 0.000 0.927 55 E CB 0.271 29.982 29.700 0.018 0.000 1.012 55 E HN 1.062 nan 8.360 nan 0.000 0.482 56 A N 1.393 124.217 122.820 0.007 0.000 1.902 56 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 56 A C 2.292 179.891 177.584 0.025 0.000 1.181 56 A CA 2.139 54.188 52.037 0.021 0.000 0.623 56 A CB -1.009 17.999 19.000 0.013 0.000 0.818 56 A HN 0.295 nan 8.150 nan 0.000 0.443 57 T N 0.376 114.920 114.554 -0.015 0.000 2.812 57 T HA -0.112 4.237 4.350 -0.002 0.000 0.264 57 T C 2.377 177.042 174.700 -0.057 0.000 1.042 57 T CA 1.816 63.895 62.100 -0.035 0.000 1.140 57 T CB -0.410 68.424 68.868 -0.056 0.000 0.870 57 T HN 0.776 nan 8.240 nan 0.000 0.445 58 S N 2.156 117.829 115.700 -0.046 0.000 2.382 58 S HA -0.159 4.310 4.470 -0.002 0.000 0.228 58 S C 2.043 176.577 174.600 -0.110 0.000 1.027 58 S CA 0.819 58.989 58.200 -0.050 0.000 0.991 58 S CB -0.545 62.691 63.200 0.061 0.000 0.823 58 S HN 0.538 nan 8.310 nan 0.000 0.469 59 Q N -0.586 119.185 119.800 -0.049 0.000 2.230 59 Q HA -0.014 4.325 4.340 -0.002 0.000 0.202 59 Q C 1.875 177.803 176.000 -0.120 0.000 0.963 59 Q CA 1.250 57.013 55.803 -0.066 0.000 0.866 59 Q CB -0.324 28.399 28.738 -0.025 0.000 0.931 59 Q HN 0.750 nan 8.270 nan 0.000 0.452 60 Y N 0.554 120.750 120.300 -0.172 0.000 2.163 60 Y HA -0.282 4.266 4.550 -0.002 0.000 0.288 60 Y C 2.342 178.080 175.900 -0.269 0.000 1.136 60 Y CA 1.235 59.264 58.100 -0.118 0.000 1.147 60 Y CB -0.297 38.126 38.460 -0.062 0.000 0.987 60 Y HN 0.112 nan 8.280 nan 0.000 0.509 61 C N 0.171 119.263 119.300 -0.345 0.000 2.398 61 C HA -0.245 4.214 4.460 -0.002 0.000 0.276 61 C C 3.040 177.492 174.990 -0.896 0.000 1.222 61 C CA 1.331 59.812 59.018 -0.895 0.000 1.746 61 C CB -1.767 24.946 27.740 -1.711 0.000 2.039 61 C HN 0.736 nan 8.230 nan 0.000 0.470 62 A N 0.141 122.562 122.820 -0.665 0.000 1.908 62 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 62 A C 2.217 179.667 177.584 -0.224 0.000 1.181 62 A CA 2.190 54.118 52.037 -0.181 0.000 0.627 62 A CB -0.590 18.397 19.000 -0.021 0.000 0.818 62 A HN 0.711 nan 8.150 nan 0.000 0.445 63 K N -2.012 118.141 120.400 -0.411 0.000 2.228 63 K HA -0.120 4.199 4.320 -0.002 0.000 0.202 63 K C 1.168 177.307 176.600 -0.767 0.000 1.051 63 K CA 1.311 57.230 56.287 -0.614 0.000 0.960 63 K CB -0.061 31.936 32.500 -0.838 0.000 0.743 63 K HN 0.675 nan 8.250 nan 0.000 0.458 64 H N -1.783 117.094 119.070 -0.322 0.000 3.170 64 H HA 0.252 4.806 4.556 -0.002 0.000 0.264 64 H C 1.551 176.858 175.328 -0.036 0.000 1.113 64 H CA 0.501 56.421 56.048 -0.213 0.000 1.194 64 H CB 0.705 30.253 29.762 -0.356 0.000 1.553 64 H HN 0.206 nan 8.280 nan 0.000 0.538 65 A N 1.653 124.457 122.820 -0.026 0.000 1.908 65 A HA -0.134 4.184 4.320 -0.002 0.000 0.218 65 A C 2.588 180.262 177.584 0.150 0.000 1.181 65 A CA 1.892 53.953 52.037 0.040 0.000 0.627 65 A CB -0.691 18.354 19.000 0.076 0.000 0.818 65 A HN 0.367 nan 8.150 nan 0.000 0.445 66 A N -0.151 122.733 122.820 0.108 0.000 1.940 66 A HA -0.203 4.115 4.320 -0.002 0.000 0.219 66 A C 2.112 179.762 177.584 0.109 0.000 1.176 66 A CA 2.126 54.222 52.037 0.099 0.000 0.631 66 A CB -0.514 18.515 19.000 0.048 0.000 0.814 66 A HN 0.620 nan 8.150 nan 0.000 0.446 67 K N -1.085 119.379 120.400 0.106 0.000 2.044 67 K HA -0.285 4.033 4.320 -0.002 0.000 0.210 67 K C 1.883 178.492 176.600 0.015 0.000 1.049 67 K CA 2.177 58.490 56.287 0.045 0.000 0.927 67 K CB -0.327 32.186 32.500 0.022 0.000 0.713 67 K HN 0.648 nan 8.250 nan 0.000 0.443 68 H N 0.210 119.317 119.070 0.062 0.000 2.307 68 H HA 0.004 4.559 4.556 -0.002 0.000 0.303 68 H C 1.976 177.366 175.328 0.104 0.000 1.073 68 H CA 1.685 57.778 56.048 0.074 0.000 1.338 68 H CB -0.121 29.688 29.762 0.079 0.000 1.389 68 H HN 0.094 nan 8.280 nan 0.000 0.503 69 L N -0.227 121.156 121.223 0.267 0.000 2.201 69 L HA -0.038 4.300 4.340 -0.002 0.000 0.212 69 L C 2.503 179.543 176.870 0.285 0.000 1.105 69 L CA 0.924 55.928 54.840 0.272 0.000 0.775 69 L CB -0.475 41.722 42.059 0.231 0.000 0.913 69 L HN 0.397 nan 8.230 nan 0.000 0.440 70 G N 0.053 108.967 108.800 0.189 0.000 2.509 70 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.218 70 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.218 70 G C 1.570 176.530 174.900 0.099 0.000 1.124 70 G CA 0.229 45.419 45.100 0.150 0.000 0.776 70 G HN 0.368 nan 8.290 nan 0.000 0.547 71 K N -0.680 119.765 120.400 0.076 0.000 2.379 71 K HA 0.205 4.523 4.320 -0.002 0.000 0.194 71 K C -0.112 176.489 176.600 0.002 0.000 1.031 71 K CA -0.469 55.833 56.287 0.026 0.000 1.037 71 K CB 0.314 32.818 32.500 0.007 0.000 0.824 71 K HN 0.123 nan 8.250 nan 0.000 0.516 72 L N 1.209 122.441 121.223 0.015 0.000 2.499 72 L HA -0.027 4.312 4.340 -0.002 0.000 0.273 72 L C 1.518 178.238 176.870 -0.251 0.000 1.195 72 L CA 0.615 55.402 54.840 -0.089 0.000 0.882 72 L CB 1.176 43.208 42.059 -0.046 0.000 1.133 72 L HN -0.038 nan 8.230 nan 0.000 0.483 73 S N 1.106 116.684 115.700 -0.204 0.000 2.446 73 S HA 0.089 4.558 4.470 -0.002 0.000 0.225 73 S C 0.248 174.670 174.600 -0.296 0.000 1.016 73 S CA 0.448 58.525 58.200 -0.206 0.000 0.943 73 S CB 0.083 63.217 63.200 -0.110 0.000 0.786 73 S HN 0.730 nan 8.310 nan 0.000 0.508 74 E N -0.702 119.299 120.200 -0.331 0.000 2.367 74 E HA 0.401 4.749 4.350 -0.002 0.000 0.273 74 E C -1.468 174.934 176.600 -0.330 0.000 0.903 74 E CA -0.522 55.700 56.400 -0.297 0.000 0.764 74 E CB 0.870 30.512 29.700 -0.098 0.000 1.252 74 E HN 0.083 nan 8.360 nan 0.000 0.446 75 F N 1.205 121.196 119.950 0.069 0.000 2.899 75 F HA 0.200 4.726 4.527 -0.002 0.000 0.308 75 F C 0.484 176.342 175.800 0.097 0.000 1.221 75 F CA -0.647 57.403 58.000 0.085 0.000 1.265 75 F CB -0.304 38.755 39.000 0.099 0.000 1.253 75 F HN 0.267 nan 8.300 nan 0.000 0.534 76 T N -3.735 110.944 114.554 0.208 0.000 2.849 76 T HA 0.120 4.468 4.350 -0.002 0.000 0.284 76 T C 1.238 176.073 174.700 0.224 0.000 1.004 76 T CA -0.491 61.727 62.100 0.196 0.000 1.021 76 T CB 0.883 69.833 68.868 0.135 0.000 1.013 76 T HN 0.226 nan 8.240 nan 0.000 0.527 77 F N 1.739 121.755 119.950 0.110 0.000 2.091 77 F HA -0.052 4.474 4.527 -0.002 0.000 0.299 77 F C 2.530 178.387 175.800 0.095 0.000 1.103 77 F CA 1.961 60.023 58.000 0.104 0.000 1.228 77 F CB -1.109 37.943 39.000 0.086 0.000 0.984 77 F HN 0.750 nan 8.300 nan 0.000 0.477 78 A N 0.196 123.014 122.820 -0.003 0.000 1.883 78 A HA -0.198 4.120 4.320 -0.002 0.000 0.217 78 A C 2.180 179.699 177.584 -0.108 0.000 1.186 78 A CA 1.910 53.879 52.037 -0.114 0.000 0.624 78 A CB -0.847 18.178 19.000 0.041 0.000 0.822 78 A HN 0.474 nan 8.150 nan 0.000 0.444 79 E N -0.254 119.937 120.200 -0.015 0.000 2.072 79 E HA -0.095 4.253 4.350 -0.002 0.000 0.191 79 E C 2.245 178.865 176.600 0.033 0.000 0.985 79 E CA 1.308 57.716 56.400 0.014 0.000 0.801 79 E CB -0.611 29.109 29.700 0.034 0.000 0.750 79 E HN 0.389 nan 8.360 nan 0.000 0.452 80 V N 1.589 121.534 119.914 0.053 0.000 2.427 80 V HA -0.222 3.896 4.120 -0.002 0.000 0.248 80 V C 2.516 178.601 176.094 -0.016 0.000 1.051 80 V CA 1.746 64.100 62.300 0.090 0.000 1.048 80 V CB -0.418 31.492 31.823 0.145 0.000 0.666 80 V HN 0.210 nan 8.190 nan 0.000 0.456 81 K N 1.240 121.510 120.400 -0.218 0.000 2.002 81 K HA -0.269 4.050 4.320 -0.002 0.000 0.209 81 K C 2.271 178.800 176.600 -0.118 0.000 1.048 81 K CA 2.161 58.271 56.287 -0.295 0.000 0.930 81 K CB -0.207 31.881 32.500 -0.686 0.000 0.714 81 K HN 0.611 nan 8.250 nan 0.000 0.438 82 K N -0.097 120.251 120.400 -0.088 0.000 2.147 82 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 82 K C 1.894 178.522 176.600 0.047 0.000 1.049 82 K CA 1.381 57.659 56.287 -0.015 0.000 0.936 82 K CB -0.214 32.284 32.500 -0.004 0.000 0.722 82 K HN 0.154 nan 8.250 nan 0.000 0.446 83 A N 1.216 124.081 122.820 0.075 0.000 1.873 83 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 83 A C 2.365 180.023 177.584 0.124 0.000 1.186 83 A CA 1.383 53.508 52.037 0.146 0.000 0.616 83 A CB -0.975 18.133 19.000 0.181 0.000 0.823 83 A HN 0.563 nan 8.150 nan 0.000 0.442 84 C N -0.595 118.785 119.300 0.133 0.000 2.446 84 C HA 0.001 4.460 4.460 -0.002 0.000 0.277 84 C C 2.615 177.719 174.990 0.190 0.000 1.275 84 C CA 0.874 60.031 59.018 0.232 0.000 1.727 84 C CB -1.441 26.434 27.740 0.225 0.000 2.010 84 C HN 0.608 nan 8.230 nan 0.000 0.486 85 L N 0.430 121.700 121.223 0.080 0.000 2.141 85 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 85 L C 2.747 179.650 176.870 0.055 0.000 1.094 85 L CA 1.448 56.320 54.840 0.053 0.000 0.763 85 L CB -0.811 41.257 42.059 0.016 0.000 0.908 85 L HN 0.368 nan 8.230 nan 0.000 0.437 86 S N 0.547 116.282 115.700 0.059 0.000 2.356 86 S HA -0.192 4.277 4.470 -0.002 0.000 0.223 86 S C 1.947 176.536 174.600 -0.017 0.000 1.032 86 S CA 1.375 59.624 58.200 0.081 0.000 1.005 86 S CB -0.204 63.123 63.200 0.211 0.000 0.867 86 S HN 0.318 nan 8.310 nan 0.000 0.449 87 L N 1.972 123.039 121.223 -0.259 0.000 2.046 87 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 87 L C 1.946 178.756 176.870 -0.100 0.000 1.077 87 L CA 2.536 57.098 54.840 -0.464 0.000 0.747 87 L CB -1.133 40.581 42.059 -0.574 0.000 0.896 87 L HN 0.280 nan 8.230 nan 0.000 0.432 88 D N -0.552 119.903 120.400 0.091 0.000 2.117 88 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 88 D C 2.131 178.450 176.300 0.031 0.000 0.987 88 D CA 1.424 55.518 54.000 0.157 0.000 0.829 88 D CB -0.029 40.886 40.800 0.192 0.000 0.961 88 D HN 0.484 nan 8.370 nan 0.000 0.460 89 A N 0.223 123.053 122.820 0.018 0.000 1.930 89 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 89 A C 2.137 179.704 177.584 -0.028 0.000 1.175 89 A CA 1.710 53.747 52.037 -0.000 0.000 0.627 89 A CB -0.659 18.350 19.000 0.016 0.000 0.815 89 A HN 0.380 nan 8.150 nan 0.000 0.443 90 E N -0.114 120.071 120.200 -0.026 0.000 2.072 90 E HA -0.145 4.203 4.350 -0.002 0.000 0.191 90 E C 1.860 178.336 176.600 -0.206 0.000 0.985 90 E CA 1.116 57.489 56.400 -0.045 0.000 0.801 90 E CB -0.205 29.534 29.700 0.066 0.000 0.750 90 E HN 0.668 nan 8.360 nan 0.000 0.452 91 I N 0.918 121.324 120.570 -0.273 0.000 2.179 91 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 91 I C 2.400 178.344 176.117 -0.288 0.000 1.088 91 I CA 1.076 62.095 61.300 -0.469 0.000 1.357 91 I CB -0.266 37.555 38.000 -0.299 0.000 1.051 91 I HN 0.208 nan 8.210 nan 0.000 0.409 92 I N 0.181 120.663 120.570 -0.146 0.000 2.226 92 I HA -0.292 3.876 4.170 -0.002 0.000 0.245 92 I C 2.807 178.868 176.117 -0.093 0.000 1.100 92 I CA 1.230 62.475 61.300 -0.092 0.000 1.374 92 I CB -0.500 37.473 38.000 -0.045 0.000 1.057 92 I HN 0.214 nan 8.210 nan 0.000 0.413 93 R N 1.555 122.000 120.500 -0.093 0.000 2.070 93 R HA -0.175 4.163 4.340 -0.002 0.000 0.233 93 R C 2.291 178.538 176.300 -0.087 0.000 1.137 93 R CA 1.640 57.697 56.100 -0.072 0.000 0.945 93 R CB -0.047 30.220 30.300 -0.055 0.000 0.845 93 R HN 0.266 nan 8.270 nan 0.000 0.430 94 K N -0.236 120.080 120.400 -0.141 0.000 2.155 94 K HA -0.085 4.234 4.320 -0.002 0.000 0.203 94 K C 1.713 178.238 176.600 -0.125 0.000 1.052 94 K CA 0.935 57.141 56.287 -0.135 0.000 0.948 94 K CB 0.143 32.529 32.500 -0.189 0.000 0.728 94 K HN 0.141 nan 8.250 nan 0.000 0.448 95 L N -1.161 119.965 121.223 -0.161 0.000 2.556 95 L HA 0.152 4.490 4.340 -0.002 0.000 0.226 95 L C 1.400 178.238 176.870 -0.055 0.000 1.089 95 L CA 0.340 55.116 54.840 -0.106 0.000 0.864 95 L CB 0.357 42.333 42.059 -0.140 0.000 1.067 95 L HN 0.074 nan 8.230 nan 0.000 0.477 96 G N -0.225 108.542 108.800 -0.055 0.000 3.441 96 G HA2 0.232 4.190 3.960 -0.002 0.000 0.195 96 G HA3 0.232 4.190 3.960 -0.002 0.000 0.195 96 G C -1.225 173.666 174.900 -0.016 0.000 1.633 96 G CA 0.287 45.372 45.100 -0.025 0.000 0.895 96 G HN 0.111 nan 8.290 nan 0.000 0.654 97 P HA 0.128 nan 4.420 nan 0.000 0.225 97 P C 0.180 177.450 177.300 -0.050 0.000 1.156 97 P CA 0.817 63.896 63.100 -0.035 0.000 0.787 97 P CB 0.356 32.036 31.700 -0.033 0.000 0.802 98 K N -0.608 119.762 120.400 -0.049 0.000 2.123 98 K HA 0.240 4.559 4.320 -0.002 0.000 0.248 98 K C 0.223 176.789 176.600 -0.057 0.000 0.969 98 K CA -0.808 55.392 56.287 -0.145 0.000 0.882 98 K CB 0.489 32.863 32.500 -0.211 0.000 1.080 98 K HN 0.029 nan 8.250 nan 0.000 0.441 99 H N -1.567 117.515 119.070 0.020 0.000 2.776 99 H HA -0.143 4.411 4.556 -0.002 0.000 0.300 99 H C -0.428 174.919 175.328 0.031 0.000 1.161 99 H CA 0.273 56.341 56.048 0.034 0.000 1.147 99 H CB -2.105 27.671 29.762 0.024 0.000 1.366 99 H HN 0.168 nan 8.280 nan 0.000 0.397 100 V N 0.556 120.516 119.914 0.076 0.000 2.529 100 V HA 0.265 4.384 4.120 -0.002 0.000 0.292 100 V C 1.492 177.613 176.094 0.046 0.000 1.028 100 V CA 0.421 62.746 62.300 0.042 0.000 1.074 100 V CB 1.075 32.899 31.823 0.002 0.000 0.958 100 V HN 0.593 nan 8.190 nan 0.000 0.481 101 A N 4.685 127.515 122.820 0.018 0.000 2.492 101 A HA 0.536 4.855 4.320 -0.002 0.000 0.236 101 A C 0.842 178.374 177.584 -0.087 0.000 1.078 101 A CA 0.556 52.580 52.037 -0.021 0.000 0.773 101 A CB -0.002 18.974 19.000 -0.039 0.000 1.023 101 A HN 1.135 nan 8.150 nan 0.000 0.504 102 G N -1.177 107.458 108.800 -0.275 0.000 2.552 102 G HA2 0.580 4.539 3.960 -0.002 0.000 0.324 102 G HA3 0.580 4.539 3.960 -0.002 0.000 0.324 102 G C -0.503 174.038 174.900 -0.597 0.000 1.217 102 G CA 0.238 45.097 45.100 -0.402 0.000 0.989 102 G HN 1.462 nan 8.290 nan 0.000 0.490 103 S N -1.278 114.302 115.700 -0.201 0.000 2.548 103 S HA 0.570 5.039 4.470 -0.002 0.000 0.278 103 S C -0.017 174.766 174.600 0.304 0.000 1.150 103 S CA -0.060 58.166 58.200 0.043 0.000 0.907 103 S CB 1.034 64.303 63.200 0.115 0.000 1.108 103 S HN 1.317 nan 8.310 nan 0.000 0.459 104 T N 1.221 115.970 114.554 0.326 0.000 2.788 104 T HA 0.800 5.149 4.350 -0.002 0.000 0.280 104 T C 0.490 175.450 174.700 0.433 0.000 0.984 104 T CA -0.039 62.246 62.100 0.308 0.000 0.972 104 T CB 1.077 70.072 68.868 0.211 0.000 1.039 104 T HN 1.408 nan 8.240 nan 0.000 0.530 105 G N 0.414 109.403 108.800 0.315 0.000 2.659 105 G HA2 0.515 4.473 3.960 -0.002 0.000 0.291 105 G HA3 0.515 4.473 3.960 -0.002 0.000 0.291 105 G C -1.695 173.214 174.900 0.014 0.000 1.379 105 G CA -0.698 44.517 45.100 0.193 0.000 1.254 105 G HN 0.640 nan 8.290 nan 0.000 0.590 106 I N 2.936 123.392 120.570 -0.190 0.000 2.382 106 I HA 0.498 4.667 4.170 -0.002 0.000 0.285 106 I C -0.068 175.937 176.117 -0.187 0.000 1.007 106 I CA -1.112 60.127 61.300 -0.101 0.000 1.142 106 I CB 1.343 39.301 38.000 -0.070 0.000 1.289 106 I HN 0.366 nan 8.210 nan 0.000 0.453 107 I N 6.807 127.326 120.570 -0.084 0.000 2.530 107 I HA 0.664 4.832 4.170 -0.002 0.000 0.297 107 I C -0.505 175.599 176.117 -0.020 0.000 1.011 107 I CA -1.181 60.075 61.300 -0.073 0.000 1.107 107 I CB 2.071 40.079 38.000 0.014 0.000 1.285 107 I HN 0.255 nan 8.210 nan 0.000 0.436 108 V N 1.895 121.791 119.914 -0.030 0.000 2.656 108 V HA 0.908 5.027 4.120 -0.002 0.000 0.307 108 V C -0.302 175.756 176.094 -0.061 0.000 1.051 108 V CA -0.679 61.614 62.300 -0.012 0.000 0.893 108 V CB 1.560 33.403 31.823 0.032 0.000 0.999 108 V HN 0.816 nan 8.190 nan 0.000 0.426 109 A N 5.935 128.675 122.820 -0.134 0.000 2.267 109 A HA 0.854 5.172 4.320 -0.002 0.000 0.315 109 A C -0.449 177.106 177.584 -0.049 0.000 1.297 109 A CA -0.531 51.342 52.037 -0.273 0.000 0.865 109 A CB 0.196 18.653 19.000 -0.905 0.000 1.165 109 A HN 0.894 nan 8.150 nan 0.000 0.513 110 I N 2.309 122.929 120.570 0.084 0.000 2.336 110 I HA 0.341 4.510 4.170 -0.002 0.000 0.292 110 I C -0.148 176.215 176.117 0.410 0.000 0.991 110 I CA -0.098 61.381 61.300 0.299 0.000 1.227 110 I CB 1.583 39.832 38.000 0.416 0.000 1.366 110 I HN 0.665 nan 8.210 nan 0.000 0.466 111 E N 5.794 126.285 120.200 0.486 0.000 2.248 111 E HA 0.458 4.807 4.350 -0.002 0.000 0.267 111 E C -0.909 175.956 176.600 0.443 0.000 0.877 111 E CA -1.020 55.669 56.400 0.481 0.000 0.759 111 E CB 2.919 32.816 29.700 0.327 0.000 1.182 111 E HN 0.436 nan 8.360 nan 0.000 0.418 112 R N 3.152 123.874 120.500 0.370 0.000 2.349 112 R HA 0.369 4.708 4.340 -0.002 0.000 0.299 112 R C -0.912 175.250 176.300 -0.230 0.000 1.027 112 R CA -0.457 55.503 56.100 -0.233 0.000 0.958 112 R CB 0.619 30.596 30.300 -0.540 0.000 1.047 112 R HN 0.489 nan 8.270 nan 0.000 0.468 113 L N 3.985 124.986 121.223 -0.370 0.000 2.264 113 L HA 0.215 4.554 4.340 -0.002 0.000 0.289 113 L C 1.089 177.798 176.870 -0.267 0.000 1.044 113 L CA -0.319 54.380 54.840 -0.235 0.000 0.807 113 L CB 1.886 43.821 42.059 -0.207 0.000 1.192 113 L HN 0.865 nan 8.230 nan 0.000 0.425 114 S N 1.209 116.804 115.700 -0.175 0.000 2.548 114 S HA 0.378 4.847 4.470 -0.002 0.000 0.215 114 S C 0.505 175.036 174.600 -0.115 0.000 0.976 114 S CA -0.004 58.105 58.200 -0.153 0.000 0.908 114 S CB 0.395 63.540 63.200 -0.091 0.000 0.781 114 S HN 0.621 nan 8.310 nan 0.000 0.519 115 A N 2.026 124.780 122.820 -0.109 0.000 2.539 115 A HA 0.800 5.119 4.320 -0.002 0.000 0.296 115 A C -3.061 174.462 177.584 -0.102 0.000 1.073 115 A CA -1.974 50.009 52.037 -0.089 0.000 0.700 115 A CB 1.002 19.964 19.000 -0.064 0.000 1.296 115 A HN 0.186 nan 8.150 nan 0.000 0.405 116 P HA 0.444 nan 4.420 nan 0.000 0.274 116 P C -0.418 176.822 177.300 -0.101 0.000 1.237 116 P CA -0.001 63.033 63.100 -0.110 0.000 0.793 116 P CB 1.185 32.826 31.700 -0.099 0.000 0.977 117 V N -0.974 118.869 119.914 -0.120 0.000 3.007 117 V HA 0.600 4.719 4.120 -0.002 0.000 0.311 117 V C -0.703 175.318 176.094 -0.121 0.000 1.120 117 V CA -1.032 61.205 62.300 -0.104 0.000 0.980 117 V CB 1.973 33.740 31.823 -0.094 0.000 1.033 117 V HN 0.238 nan 8.190 nan 0.000 0.429 118 V N 2.893 122.749 119.914 -0.097 0.000 2.398 118 V HA 0.727 4.846 4.120 -0.002 0.000 0.286 118 V C -0.358 175.681 176.094 -0.091 0.000 1.026 118 V CA -0.140 62.102 62.300 -0.097 0.000 0.868 118 V CB 1.190 32.969 31.823 -0.073 0.000 0.982 118 V HN 1.050 nan 8.190 nan 0.000 0.443 119 E N 2.673 122.812 120.200 -0.102 0.000 2.429 119 E HA 0.465 4.814 4.350 -0.002 0.000 0.276 119 E C -1.283 175.271 176.600 -0.076 0.000 0.953 119 E CA -0.959 55.389 56.400 -0.088 0.000 0.787 119 E CB 1.922 31.571 29.700 -0.086 0.000 1.307 119 E HN 0.512 nan 8.360 nan 0.000 0.458 120 N N 0.767 119.417 118.700 -0.084 0.000 2.455 120 N HA 0.387 5.125 4.740 -0.002 0.000 0.280 120 N C -0.279 175.186 175.510 -0.074 0.000 1.055 120 N CA -0.184 52.818 53.050 -0.080 0.000 0.961 120 N CB 1.679 40.098 38.487 -0.112 0.000 1.121 120 N HN 0.312 nan 8.380 nan 0.000 0.476 121 V N -1.002 118.903 119.914 -0.015 0.000 3.078 121 V HA 0.628 4.747 4.120 -0.002 0.000 0.311 121 V C -0.604 175.533 176.094 0.070 0.000 1.138 121 V CA -0.850 61.474 62.300 0.041 0.000 1.007 121 V CB 2.059 33.979 31.823 0.161 0.000 1.045 121 V HN 0.187 nan 8.190 nan 0.000 0.432 122 V N 3.954 123.931 119.914 0.106 0.000 2.289 122 V HA 0.783 4.902 4.120 -0.002 0.000 0.272 122 V C 1.115 177.279 176.094 0.117 0.000 1.026 122 V CA 0.833 63.207 62.300 0.125 0.000 0.807 122 V CB -0.129 31.808 31.823 0.190 0.000 1.044 122 V HN 1.958 nan 8.190 nan 0.000 0.443 123 G N 5.391 114.252 108.800 0.102 0.000 2.536 123 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.280 123 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.280 123 G C 0.755 175.685 174.900 0.051 0.000 1.152 123 G CA 0.326 45.477 45.100 0.086 0.000 0.970 123 G HN 0.495 nan 8.290 nan 0.000 0.549 124 R N 1.852 122.350 120.500 -0.004 0.000 2.300 124 R HA 0.201 4.539 4.340 -0.002 0.000 0.199 124 R C 1.207 177.558 176.300 0.084 0.000 0.920 124 R CA 0.753 56.723 56.100 -0.217 0.000 1.046 124 R CB -0.283 29.858 30.300 -0.265 0.000 0.984 124 R HN 0.730 nan 8.270 nan 0.000 0.493 125 E N 1.333 121.629 120.200 0.159 0.000 2.290 125 E HA 0.133 4.482 4.350 -0.002 0.000 0.277 125 E C -0.573 175.998 176.600 -0.049 0.000 1.035 125 E CA -0.210 56.126 56.400 -0.107 0.000 0.873 125 E CB 0.567 30.196 29.700 -0.119 0.000 1.029 125 E HN 0.024 nan 8.360 nan 0.000 0.419 126 I N 5.199 125.696 120.570 -0.121 0.000 2.352 126 I HA 0.072 4.240 4.170 -0.002 0.000 0.290 126 I C -0.297 175.691 176.117 -0.215 0.000 1.036 126 I CA -0.738 60.514 61.300 -0.081 0.000 1.336 126 I CB 1.249 39.233 38.000 -0.027 0.000 1.407 126 I HN 0.337 nan 8.210 nan 0.000 0.497 127 V N 9.322 129.029 119.914 -0.345 0.000 2.470 127 V HA 0.128 4.247 4.120 -0.002 0.000 0.276 127 V C -1.585 174.247 176.094 -0.436 0.000 1.040 127 V CA -1.299 60.553 62.300 -0.747 0.000 1.008 127 V CB 0.257 31.547 31.823 -0.889 0.000 0.990 127 V HN 0.640 nan 8.190 nan 0.000 0.477 128 P HA 0.201 nan 4.420 nan 0.000 0.269 128 P C -0.271 176.939 177.300 -0.151 0.000 1.209 128 P CA -0.178 62.823 63.100 -0.164 0.000 0.776 128 P CB 1.036 32.694 31.700 -0.069 0.000 0.876 136 V N 7.383 126.779 119.914 -0.862 0.000 2.483 136 V HA 0.523 4.642 4.120 -0.002 0.000 0.297 136 V C -2.165 173.313 176.094 -1.027 0.000 1.027 136 V CA -1.602 60.276 62.300 -0.704 0.000 0.855 136 V CB 2.011 33.626 31.823 -0.347 0.000 0.995 136 V HN 0.592 nan 8.190 nan 0.000 0.424 137 P HA 0.081 nan 4.420 nan 0.000 0.268 137 P C 0.793 177.925 177.300 -0.280 0.000 1.205 137 P CA -0.205 62.593 63.100 -0.503 0.000 0.771 137 P CB 1.483 33.100 31.700 -0.138 0.000 0.858 138 L N 3.057 124.181 121.223 -0.166 0.000 2.043 138 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 138 L C 2.387 179.183 176.870 -0.123 0.000 1.075 138 L CA 2.126 56.907 54.840 -0.097 0.000 0.752 138 L CB -1.298 40.783 42.059 0.037 0.000 0.891 138 L HN 0.378 nan 8.230 nan 0.000 0.432 139 E N -0.077 120.062 120.200 -0.102 0.000 2.130 139 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 139 E C 2.119 178.625 176.600 -0.157 0.000 0.998 139 E CA 1.709 58.016 56.400 -0.155 0.000 0.806 139 E CB -0.110 29.530 29.700 -0.100 0.000 0.738 139 E HN 0.512 nan 8.360 nan 0.000 0.459 140 K N -0.564 119.756 120.400 -0.132 0.000 2.025 140 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 140 K C 2.015 178.536 176.600 -0.133 0.000 1.049 140 K CA 1.149 57.362 56.287 -0.123 0.000 0.933 140 K CB -0.222 32.204 32.500 -0.123 0.000 0.714 140 K HN 0.117 nan 8.250 nan 0.000 0.438 141 L N 1.349 122.485 121.223 -0.145 0.000 2.042 141 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 141 L C 2.124 178.910 176.870 -0.140 0.000 1.076 141 L CA 1.541 56.301 54.840 -0.133 0.000 0.749 141 L CB -0.546 41.438 42.059 -0.125 0.000 0.893 141 L HN 0.190 nan 8.230 nan 0.000 0.432 142 I N -1.317 119.152 120.570 -0.169 0.000 2.252 142 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 142 I C 2.445 178.444 176.117 -0.196 0.000 1.102 142 I CA 1.033 62.211 61.300 -0.203 0.000 1.385 142 I CB -0.322 37.481 38.000 -0.327 0.000 1.064 142 I HN 0.368 nan 8.210 nan 0.000 0.414 143 Q N 0.515 120.202 119.800 -0.189 0.000 2.170 143 Q HA -0.212 4.127 4.340 -0.002 0.000 0.203 143 Q C 2.047 177.987 176.000 -0.100 0.000 0.976 143 Q CA 1.281 57.000 55.803 -0.139 0.000 0.858 143 Q CB -0.097 28.576 28.738 -0.108 0.000 0.907 143 Q HN 0.578 nan 8.270 nan 0.000 0.433 144 E N 0.799 120.935 120.200 -0.106 0.000 2.051 144 E HA -0.216 4.132 4.350 -0.002 0.000 0.192 144 E C 2.043 178.581 176.600 -0.104 0.000 0.991 144 E CA 0.948 57.292 56.400 -0.093 0.000 0.799 144 E CB -0.088 29.554 29.700 -0.098 0.000 0.748 144 E HN 0.302 nan 8.360 nan 0.000 0.449 145 E N 1.788 121.907 120.200 -0.135 0.000 2.077 145 E HA -0.251 4.097 4.350 -0.002 0.000 0.193 145 E C 1.659 178.199 176.600 -0.099 0.000 0.989 145 E CA 1.358 57.659 56.400 -0.165 0.000 0.800 145 E CB -0.005 29.565 29.700 -0.216 0.000 0.746 145 E HN 0.347 nan 8.360 nan 0.000 0.452 146 E N 0.271 120.427 120.200 -0.074 0.000 2.077 146 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 146 E C 2.059 178.652 176.600 -0.011 0.000 0.989 146 E CA 1.266 57.651 56.400 -0.026 0.000 0.800 146 E CB -0.147 29.539 29.700 -0.023 0.000 0.746 146 E HN 0.195 nan 8.360 nan 0.000 0.452 147 E N 1.680 121.865 120.200 -0.026 0.000 2.118 147 E HA -0.111 4.237 4.350 -0.002 0.000 0.195 147 E C 0.487 177.076 176.600 -0.019 0.000 0.992 147 E CA 1.144 57.534 56.400 -0.016 0.000 0.804 147 E CB -0.128 29.557 29.700 -0.025 0.000 0.741 147 E HN 0.217 nan 8.360 nan 0.000 0.458 155 G N 0.142 108.966 108.800 0.040 0.000 2.705 155 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.193 155 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.193 155 G C 0.681 175.539 174.900 -0.070 0.000 1.015 155 G CA 0.382 45.479 45.100 -0.005 0.000 0.743 155 G HN 0.340 nan 8.290 nan 0.000 0.476 156 R N -0.398 120.009 120.500 -0.155 0.000 2.307 156 R HA 0.272 4.611 4.340 -0.002 0.000 0.199 156 R C -0.254 175.617 176.300 -0.715 0.000 1.000 156 R CA 0.664 56.502 56.100 -0.437 0.000 1.023 156 R CB -0.049 29.911 30.300 -0.567 0.000 0.908 156 R HN 0.442 nan 8.270 nan 0.000 0.473 157 Y N -0.008 120.276 120.300 -0.027 0.000 2.391 157 Y HA 0.357 4.910 4.550 0.005 0.000 0.341 157 Y C -2.072 173.799 175.900 -0.048 0.000 0.965 157 Y CA -3.597 54.470 58.100 -0.054 0.000 1.067 157 Y CB 0.901 39.308 38.460 -0.088 0.000 1.199 157 Y HN -0.157 nan 8.280 nan 0.000 0.450 158 P HA 0.163 nan 4.420 nan 0.000 0.268 158 P C -0.419 176.904 177.300 0.038 0.000 1.208 158 P CA -0.398 62.724 63.100 0.036 0.000 0.777 158 P CB 0.643 32.357 31.700 0.023 0.000 0.875 159 R N 0.536 121.049 120.500 0.022 0.000 2.734 159 R HA 0.152 4.491 4.340 -0.002 0.000 0.266 159 R C -0.344 175.963 176.300 0.011 0.000 1.044 159 R CA -0.595 55.513 56.100 0.014 0.000 1.128 159 R CB -0.026 30.279 30.300 0.010 0.000 1.010 159 R HN 0.241 nan 8.270 nan 0.000 0.461 160 V N 4.491 124.405 119.914 0.001 0.000 2.529 160 V HA 0.044 4.162 4.120 -0.002 0.000 0.292 160 V C -1.623 174.481 176.094 0.016 0.000 1.028 160 V CA -1.011 61.290 62.300 0.002 0.000 1.074 160 V CB 0.341 32.155 31.823 -0.015 0.000 0.958 160 V HN 0.683 nan 8.190 nan 0.000 0.481 161 P HA 0.240 nan 4.420 nan 0.000 0.272 161 P C -0.934 176.391 177.300 0.042 0.000 1.230 161 P CA -0.530 62.593 63.100 0.038 0.000 0.788 161 P CB 0.395 32.125 31.700 0.050 0.000 0.949 162 D N -0.342 120.082 120.400 0.039 0.000 2.313 162 D HA 0.201 4.840 4.640 -0.002 0.000 0.247 162 D C -0.101 176.229 176.300 0.050 0.000 1.094 162 D CA -0.630 53.394 54.000 0.041 0.000 0.925 162 D CB 0.105 40.922 40.800 0.029 0.000 1.188 162 D HN 0.070 nan 8.370 nan 0.000 0.430 163 V N 0.679 120.626 119.914 0.055 0.000 2.872 163 V HA 0.186 4.305 4.120 -0.002 0.000 0.307 163 V C -0.273 175.838 176.094 0.028 0.000 1.072 163 V CA 0.549 62.878 62.300 0.048 0.000 1.148 163 V CB 0.443 32.290 31.823 0.039 0.000 0.954 163 V HN 0.801 nan 8.190 nan 0.000 0.490 164 Q N 3.822 123.636 119.800 0.022 0.000 2.482 164 Q HA 0.549 4.887 4.340 -0.002 0.000 0.286 164 Q C -1.536 174.463 176.000 -0.001 0.000 1.007 164 Q CA -0.991 54.820 55.803 0.013 0.000 0.801 164 Q CB 1.773 30.526 28.738 0.025 0.000 1.455 164 Q HN 0.628 nan 8.270 nan 0.000 0.398 165 Q N 1.255 121.048 119.800 -0.012 0.000 2.279 165 Q HA 0.437 4.776 4.340 -0.002 0.000 0.256 165 Q C -1.300 174.681 176.000 -0.032 0.000 0.937 165 Q CA -0.085 55.700 55.803 -0.029 0.000 0.933 165 Q CB 1.343 30.062 28.738 -0.031 0.000 1.189 165 Q HN 0.455 nan 8.270 nan 0.000 0.417 166 K N 0.805 121.173 120.400 -0.054 0.000 2.422 166 K HA 0.458 4.776 4.320 -0.002 0.000 0.251 166 K C -1.291 175.226 176.600 -0.138 0.000 0.933 166 K CA -0.424 55.815 56.287 -0.080 0.000 0.798 166 K CB 1.729 34.188 32.500 -0.069 0.000 1.238 166 K HN 0.420 nan 8.250 nan 0.000 0.428 167 T N 4.684 119.158 114.554 -0.135 0.000 2.762 167 T HA 0.404 4.752 4.350 -0.002 0.000 0.303 167 T C 0.068 174.636 174.700 -0.220 0.000 0.977 167 T CA -0.399 61.611 62.100 -0.150 0.000 0.961 167 T CB -0.288 68.519 68.868 -0.102 0.000 0.944 167 T HN 0.414 nan 8.240 nan 0.000 0.481 168 I N 7.368 127.758 120.570 -0.301 0.000 2.379 168 I HA 0.210 4.378 4.170 -0.002 0.000 0.290 168 I C -1.654 174.319 176.117 -0.239 0.000 1.063 168 I CA -2.311 58.749 61.300 -0.401 0.000 1.351 168 I CB 0.702 38.379 38.000 -0.539 0.000 1.410 168 I HN 0.295 nan 8.210 nan 0.000 0.505 169 P HA 0.029 nan 4.420 nan 0.000 0.267 169 P C -0.313 176.896 177.300 -0.151 0.000 1.200 169 P CA -0.293 62.726 63.100 -0.135 0.000 0.772 169 P CB 0.704 32.346 31.700 -0.096 0.000 0.855 170 A N 2.018 124.756 122.820 -0.136 0.000 2.520 170 A HA 0.407 4.725 4.320 -0.002 0.000 0.235 170 A C 1.535 179.002 177.584 -0.196 0.000 1.065 170 A CA 0.842 52.782 52.037 -0.163 0.000 0.764 170 A CB -1.338 17.588 19.000 -0.124 0.000 1.002 170 A HN 0.899 nan 8.150 nan 0.000 0.502 171 G N 0.779 109.396 108.800 -0.305 0.000 2.217 171 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.246 171 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.246 171 G C 0.608 175.199 174.900 -0.515 0.000 0.990 171 G CA 0.437 45.313 45.100 -0.373 0.000 0.627 171 G HN 1.191 nan 8.290 nan 0.000 0.522 172 S N -0.096 115.361 115.700 -0.405 0.000 2.624 172 S HA 0.760 5.229 4.470 -0.002 0.000 0.263 172 S C -0.288 173.965 174.600 -0.577 0.000 1.287 172 S CA 0.032 58.051 58.200 -0.301 0.000 0.990 172 S CB 0.706 63.826 63.200 -0.135 0.000 0.950 172 S HN 0.330 nan 8.310 nan 0.000 0.561 173 F N 0.350 120.217 119.950 -0.137 0.000 2.546 173 F HA 0.506 5.032 4.527 -0.003 0.000 0.320 173 F C -0.249 175.567 175.800 0.026 0.000 1.076 173 F CA -0.883 57.075 58.000 -0.070 0.000 0.928 173 F CB 1.002 39.901 39.000 -0.167 0.000 1.189 173 F HN 0.197 nan 8.300 nan 0.000 0.465 174 L N 3.429 124.802 121.223 0.250 0.000 2.289 174 L HA 0.640 4.978 4.340 -0.002 0.000 0.285 174 L C -0.912 176.119 176.870 0.267 0.000 1.049 174 L CA -0.874 54.105 54.840 0.231 0.000 0.804 174 L CB 1.416 43.589 42.059 0.191 0.000 1.195 174 L HN 0.307 nan 8.230 nan 0.000 0.428 175 V N 2.040 122.109 119.914 0.258 0.000 2.407 175 V HA 0.308 4.426 4.120 -0.002 0.000 0.291 175 V C -0.016 176.235 176.094 0.262 0.000 1.018 175 V CA -0.494 61.954 62.300 0.245 0.000 0.842 175 V CB 1.755 33.715 31.823 0.229 0.000 0.996 175 V HN 0.719 nan 8.190 nan 0.000 0.426 176 T N 4.681 119.333 114.554 0.163 0.000 2.744 176 T HA 0.602 4.951 4.350 -0.002 0.000 0.291 176 T C 0.259 175.042 174.700 0.138 0.000 0.957 176 T CA -0.147 62.044 62.100 0.151 0.000 1.002 176 T CB 1.275 70.173 68.868 0.050 0.000 0.919 176 T HN 0.860 nan 8.240 nan 0.000 0.468 177 A N 4.642 127.605 122.820 0.240 0.000 2.252 177 A HA 0.653 4.971 4.320 -0.002 0.000 0.309 177 A C -0.043 177.646 177.584 0.175 0.000 1.285 177 A CA -0.624 51.529 52.037 0.193 0.000 0.900 177 A CB -0.126 19.020 19.000 0.244 0.000 1.157 177 A HN 0.899 nan 8.150 nan 0.000 0.536 178 I N 3.186 123.831 120.570 0.125 0.000 2.330 178 I HA 0.208 4.377 4.170 -0.002 0.000 0.286 178 I C -0.162 176.042 176.117 0.145 0.000 1.025 178 I CA -0.409 60.981 61.300 0.149 0.000 1.197 178 I CB 1.172 39.252 38.000 0.133 0.000 1.358 178 I HN 0.685 nan 8.210 nan 0.000 0.467 179 N N 7.543 126.345 118.700 0.169 0.000 2.362 179 N HA 0.640 5.379 4.740 -0.002 0.000 0.298 179 N C -1.179 174.480 175.510 0.248 0.000 1.048 179 N CA -0.399 52.743 53.050 0.154 0.000 0.858 179 N CB 1.491 40.026 38.487 0.081 0.000 1.218 179 N HN 0.452 nan 8.380 nan 0.000 0.488 180 I N 3.213 123.916 120.570 0.222 0.000 2.540 180 I HA 0.549 4.718 4.170 -0.002 0.000 0.280 180 I C 0.485 176.746 176.117 0.240 0.000 1.083 180 I CA -0.437 61.003 61.300 0.234 0.000 1.080 180 I CB 1.013 39.009 38.000 -0.006 0.000 1.205 180 I HN 0.814 nan 8.210 nan 0.000 0.459 181 G N 5.386 114.419 108.800 0.389 0.000 2.341 181 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.196 181 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.196 181 G C -0.578 174.368 174.900 0.077 0.000 1.231 181 G CA 0.145 45.359 45.100 0.190 0.000 1.155 181 G HN 0.668 nan 8.290 nan 0.000 0.529 182 D N -0.150 120.269 120.400 0.033 0.000 2.501 182 D HA 0.420 5.059 4.640 -0.002 0.000 0.224 182 D C 0.818 177.082 176.300 -0.060 0.000 1.202 182 D CA 0.571 54.552 54.000 -0.032 0.000 0.829 182 D CB 0.236 41.014 40.800 -0.036 0.000 1.023 182 D HN 0.437 nan 8.370 nan 0.000 0.499 183 S N 0.071 115.756 115.700 -0.025 0.000 2.624 183 S HA 0.602 5.071 4.470 -0.002 0.000 0.263 183 S C 0.314 174.849 174.600 -0.108 0.000 1.287 183 S CA -0.486 57.690 58.200 -0.040 0.000 0.990 183 S CB 1.219 64.414 63.200 -0.008 0.000 0.950 183 S HN 0.185 nan 8.310 nan 0.000 0.561 184 R N -0.339 120.079 120.500 -0.137 0.000 2.836 184 R HA 0.771 5.110 4.340 -0.002 0.000 0.269 184 R C -1.434 174.837 176.300 -0.048 0.000 1.010 184 R CA -0.851 55.135 56.100 -0.192 0.000 0.930 184 R CB 1.879 31.744 30.300 -0.726 0.000 1.218 184 R HN 0.630 nan 8.270 nan 0.000 0.473 185 A N 0.728 123.581 122.820 0.054 0.000 2.393 185 A HA 0.760 5.079 4.320 -0.002 0.000 0.306 185 A C -1.067 176.621 177.584 0.174 0.000 1.050 185 A CA -0.570 51.515 52.037 0.079 0.000 0.724 185 A CB 2.043 21.062 19.000 0.032 0.000 1.248 185 A HN 0.522 nan 8.150 nan 0.000 0.424 186 T N 2.022 116.662 114.554 0.143 0.000 2.933 186 T HA 0.532 4.880 4.350 -0.002 0.000 0.305 186 T C -0.940 173.803 174.700 0.072 0.000 1.092 186 T CA -0.320 61.872 62.100 0.153 0.000 1.008 186 T CB 1.148 70.186 68.868 0.284 0.000 1.102 186 T HN 0.501 nan 8.240 nan 0.000 0.469 187 L N 3.207 124.443 121.223 0.023 0.000 2.287 187 L HA 0.579 4.917 4.340 -0.002 0.000 0.287 187 L C -0.601 176.332 176.870 0.104 0.000 1.022 187 L CA -0.785 54.097 54.840 0.070 0.000 0.814 187 L CB 1.027 43.109 42.059 0.039 0.000 1.217 187 L HN 0.528 nan 8.230 nan 0.000 0.420 188 I N 3.358 123.998 120.570 0.117 0.000 2.312 188 I HA 0.241 4.410 4.170 -0.002 0.000 0.290 188 I C 0.242 176.465 176.117 0.177 0.000 1.008 188 I CA -0.514 60.828 61.300 0.070 0.000 1.226 188 I CB 0.770 38.797 38.000 0.044 0.000 1.371 188 I HN 0.591 nan 8.210 nan 0.000 0.468 189 H N 3.218 122.289 119.070 0.001 0.000 2.603 189 H HA 0.052 4.607 4.556 -0.001 0.000 0.370 189 H C 1.278 176.613 175.328 0.011 0.000 1.225 189 H CA -0.348 55.700 56.048 -0.000 0.000 1.410 189 H CB 1.002 30.758 29.762 -0.010 0.000 1.495 189 H HN 0.687 nan 8.280 nan 0.000 0.602 190 S N 0.462 116.253 115.700 0.152 0.000 2.399 190 S HA -0.210 4.259 4.470 -0.002 0.000 0.231 190 S C 1.318 175.962 174.600 0.073 0.000 1.022 190 S CA 1.427 59.681 58.200 0.089 0.000 0.983 190 S CB -0.244 62.997 63.200 0.068 0.000 0.803 190 S HN 0.822 nan 8.310 nan 0.000 0.480 191 D N 0.323 120.779 120.400 0.092 0.000 2.349 191 D HA 0.267 4.906 4.640 -0.002 0.000 0.224 191 D C 1.449 177.767 176.300 0.030 0.000 1.029 191 D CA 0.709 54.745 54.000 0.059 0.000 0.879 191 D CB -0.505 40.337 40.800 0.069 0.000 0.906 191 D HN 0.618 nan 8.370 nan 0.000 0.528 192 G N -0.834 107.978 108.800 0.020 0.000 2.254 192 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.225 192 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.225 192 G C 0.752 175.599 174.900 -0.090 0.000 1.003 192 G CA 0.030 45.113 45.100 -0.028 0.000 0.622 192 G HN 0.787 nan 8.290 nan 0.000 0.507 193 G N 0.024 108.747 108.800 -0.129 0.000 2.699 193 G HA2 0.651 4.609 3.960 -0.002 0.000 0.246 193 G HA3 0.651 4.609 3.960 -0.002 0.000 0.246 193 G C -0.072 174.453 174.900 -0.625 0.000 1.219 193 G CA 0.656 45.575 45.100 -0.303 0.000 0.866 193 G HN 1.638 nan 8.290 nan 0.000 0.572 194 L N -2.529 118.353 121.223 -0.568 0.000 2.424 194 L HA 0.850 5.189 4.340 -0.002 0.000 0.258 194 L C -0.408 176.282 176.870 -0.300 0.000 0.995 194 L CA -0.810 53.766 54.840 -0.440 0.000 0.821 194 L CB 1.943 43.932 42.059 -0.116 0.000 1.383 194 L HN 0.360 nan 8.230 nan 0.000 0.410 195 T N 0.992 115.457 114.554 -0.147 0.000 2.812 195 T HA 0.552 4.900 4.350 -0.002 0.000 0.282 195 T C -0.387 174.162 174.700 -0.251 0.000 0.990 195 T CA -0.511 61.517 62.100 -0.119 0.000 0.960 195 T CB 1.119 69.975 68.868 -0.019 0.000 0.948 195 T HN 0.579 nan 8.240 nan 0.000 0.438 196 R N 3.025 123.287 120.500 -0.398 0.000 2.216 196 R HA 0.330 4.669 4.340 -0.002 0.000 0.332 196 R C 0.816 176.825 176.300 -0.485 0.000 1.056 196 R CA -0.361 55.371 56.100 -0.613 0.000 0.901 196 R CB 0.637 30.170 30.300 -1.279 0.000 1.039 196 R HN 0.593 nan 8.270 nan 0.000 0.456 197 L N 1.048 122.046 121.223 -0.376 0.000 2.591 197 L HA 0.092 4.430 4.340 -0.002 0.000 0.228 197 L C 0.485 177.332 176.870 -0.038 0.000 1.133 197 L CA 0.225 54.783 54.840 -0.470 0.000 0.880 197 L CB -0.259 41.534 42.059 -0.444 0.000 1.033 197 L HN 0.590 nan 8.230 nan 0.000 0.450 198 S N -0.707 115.027 115.700 0.055 0.000 2.607 198 S HA 0.557 5.026 4.470 -0.002 0.000 0.273 198 S C -0.911 173.762 174.600 0.123 0.000 1.148 198 S CA -0.889 57.378 58.200 0.112 0.000 0.833 198 S CB 2.964 66.234 63.200 0.116 0.000 1.130 198 S HN 0.091 nan 8.310 nan 0.000 0.470 199 K N 0.755 121.168 120.400 0.021 0.000 2.471 199 K HA 0.355 4.674 4.320 -0.002 0.000 0.252 199 K C -1.489 175.046 176.600 -0.109 0.000 0.938 199 K CA -0.516 55.773 56.287 0.003 0.000 0.796 199 K CB 1.042 33.516 32.500 -0.043 0.000 1.161 199 K HN 0.698 nan 8.250 nan 0.000 0.425 200 D N 2.765 123.151 120.400 -0.023 0.000 2.472 200 D HA -0.032 4.607 4.640 -0.002 0.000 0.237 200 D C -0.209 176.019 176.300 -0.120 0.000 1.141 200 D CA 0.487 54.436 54.000 -0.086 0.000 0.875 200 D CB 0.450 41.239 40.800 -0.017 0.000 1.192 200 D HN 0.411 nan 8.370 nan 0.000 0.450 201 H N 2.590 121.644 119.070 -0.027 0.000 2.872 201 H HA 0.190 4.746 4.556 -0.002 0.000 0.273 201 H C 0.131 175.335 175.328 -0.207 0.000 1.205 201 H CA -0.184 55.816 56.048 -0.080 0.000 1.342 201 H CB 0.330 30.064 29.762 -0.046 0.000 1.469 201 H HN -0.044 nan 8.280 nan 0.000 0.487 202 K N 3.736 123.913 120.400 -0.371 0.000 2.207 202 K HA 0.267 4.586 4.320 -0.002 0.000 0.255 202 K C -1.837 174.547 176.600 -0.359 0.000 0.941 202 K CA -2.493 53.507 56.287 -0.479 0.000 0.825 202 K CB 1.781 33.825 32.500 -0.761 0.000 1.119 202 K HN 0.170 nan 8.250 nan 0.000 0.430 203 P HA -0.173 nan 4.420 nan 0.000 0.217 203 P C 0.642 177.922 177.300 -0.034 0.000 1.148 203 P CA 1.300 64.352 63.100 -0.080 0.000 0.828 203 P CB 0.244 31.912 31.700 -0.054 0.000 0.783 204 N N -1.563 117.122 118.700 -0.025 0.000 2.467 204 N HA -0.100 4.638 4.740 -0.002 0.000 0.184 204 N C 0.236 175.862 175.510 0.193 0.000 1.106 204 N CA 0.319 53.414 53.050 0.075 0.000 0.892 204 N CB -1.066 37.474 38.487 0.089 0.000 0.969 204 N HN 0.326 nan 8.380 nan 0.000 0.454 205 H N 1.196 120.275 119.070 0.013 0.000 2.652 205 H HA 0.102 4.657 4.556 -0.002 0.000 0.349 205 H C -1.313 174.021 175.328 0.012 0.000 1.099 205 H CA -1.961 54.095 56.048 0.013 0.000 1.417 205 H CB 1.230 31.005 29.762 0.022 0.000 1.457 205 H HN -0.034 nan 8.280 nan 0.000 0.568 206 P HA -0.318 nan 4.420 nan 0.000 0.216 206 P C 1.795 179.129 177.300 0.056 0.000 1.151 206 P CA 2.813 65.948 63.100 0.059 0.000 0.953 206 P CB -0.128 31.588 31.700 0.025 0.000 0.789 207 T N -2.690 111.900 114.554 0.060 0.000 2.737 207 T HA -0.206 4.142 4.350 -0.002 0.000 0.269 207 T C 1.594 176.321 174.700 0.045 0.000 1.040 207 T CA 1.364 63.492 62.100 0.046 0.000 1.142 207 T CB -0.877 68.020 68.868 0.049 0.000 0.861 207 T HN 0.105 nan 8.240 nan 0.000 0.456 208 E N 1.805 122.041 120.200 0.061 0.000 2.046 208 E HA 0.117 4.465 4.350 -0.002 0.000 0.190 208 E C 2.743 179.358 176.600 0.025 0.000 0.982 208 E CA 1.219 57.637 56.400 0.031 0.000 0.800 208 E CB -0.883 28.828 29.700 0.020 0.000 0.756 208 E HN 0.689 nan 8.360 nan 0.000 0.449 209 A N 1.324 124.166 122.820 0.037 0.000 1.933 209 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 209 A C 2.518 180.118 177.584 0.027 0.000 1.175 209 A CA 1.826 53.882 52.037 0.031 0.000 0.628 209 A CB -0.559 18.463 19.000 0.037 0.000 0.814 209 A HN 0.167 nan 8.150 nan 0.000 0.444 210 S N -0.982 114.734 115.700 0.026 0.000 2.356 210 S HA -0.182 4.287 4.470 -0.002 0.000 0.223 210 S C 2.134 176.746 174.600 0.020 0.000 1.032 210 S CA 1.451 59.664 58.200 0.021 0.000 1.005 210 S CB -0.337 62.874 63.200 0.019 0.000 0.867 210 S HN 0.674 nan 8.310 nan 0.000 0.449 211 R N 0.810 121.322 120.500 0.020 0.000 2.073 211 R HA -0.042 4.296 4.340 -0.002 0.000 0.234 211 R C 2.230 178.543 176.300 0.023 0.000 1.134 211 R CA 1.490 57.601 56.100 0.018 0.000 0.952 211 R CB -0.474 29.834 30.300 0.013 0.000 0.850 211 R HN 0.374 nan 8.270 nan 0.000 0.433 212 I N 0.788 121.374 120.570 0.026 0.000 2.151 212 I HA -0.311 3.857 4.170 -0.002 0.000 0.243 212 I C 2.603 178.742 176.117 0.036 0.000 1.080 212 I CA 1.744 63.067 61.300 0.038 0.000 1.339 212 I CB -0.408 37.617 38.000 0.041 0.000 1.039 212 I HN 0.424 nan 8.210 nan 0.000 0.409 213 E N 1.206 121.423 120.200 0.028 0.000 2.077 213 E HA -0.289 4.059 4.350 -0.002 0.000 0.193 213 E C 2.230 178.841 176.600 0.020 0.000 0.989 213 E CA 1.261 57.675 56.400 0.024 0.000 0.800 213 E CB 0.015 29.726 29.700 0.019 0.000 0.746 213 E HN 0.309 nan 8.360 nan 0.000 0.452 214 K N -0.062 120.349 120.400 0.018 0.000 2.147 214 K HA -0.097 4.221 4.320 -0.002 0.000 0.205 214 K C 1.529 178.138 176.600 0.015 0.000 1.049 214 K CA 1.145 57.441 56.287 0.015 0.000 0.936 214 K CB -0.065 32.444 32.500 0.015 0.000 0.722 214 K HN 0.107 nan 8.250 nan 0.000 0.446 215 A N 0.017 122.849 122.820 0.019 0.000 2.278 215 A HA 0.245 4.563 4.320 -0.002 0.000 0.212 215 A C 1.058 178.651 177.584 0.015 0.000 1.213 215 A CA 0.584 52.631 52.037 0.018 0.000 0.840 215 A CB -0.271 18.745 19.000 0.026 0.000 0.866 215 A HN 0.509 nan 8.150 nan 0.000 0.489 216 G N -1.752 107.057 108.800 0.015 0.000 2.137 216 G HA2 -0.010 3.948 3.960 -0.002 0.000 0.237 216 G HA3 -0.010 3.948 3.960 -0.002 0.000 0.237 216 G C 0.584 175.496 174.900 0.019 0.000 1.002 216 G CA 0.326 45.433 45.100 0.012 0.000 0.702 216 G HN 1.358 nan 8.290 nan 0.000 0.515 217 G N -0.740 108.081 108.800 0.035 0.000 2.552 217 G HA2 0.890 4.848 3.960 -0.002 0.000 0.324 217 G HA3 0.890 4.848 3.960 -0.002 0.000 0.324 217 G C 0.143 175.075 174.900 0.054 0.000 1.217 217 G CA 0.552 45.686 45.100 0.056 0.000 0.989 217 G HN 1.574 nan 8.290 nan 0.000 0.490 218 S N -2.055 113.688 115.700 0.071 0.000 2.677 218 S HA 0.720 5.188 4.470 -0.002 0.000 0.304 218 S C -1.156 173.483 174.600 0.065 0.000 1.108 218 S CA -0.760 57.475 58.200 0.058 0.000 0.944 218 S CB 2.124 65.358 63.200 0.056 0.000 1.127 218 S HN 0.722 nan 8.310 nan 0.000 0.511 219 V N 1.943 121.881 119.914 0.040 0.000 2.385 219 V HA 0.495 4.614 4.120 -0.002 0.000 0.277 219 V C -0.859 175.235 176.094 0.000 0.000 1.012 219 V CA -0.420 61.898 62.300 0.031 0.000 0.832 219 V CB 0.963 32.798 31.823 0.019 0.000 1.028 219 V HN 0.859 nan 8.190 nan 0.000 0.436 220 E N 2.010 122.212 120.200 0.003 0.000 2.183 220 E HA 0.486 4.835 4.350 -0.002 0.000 0.271 220 E C -0.425 176.060 176.600 -0.191 0.000 0.919 220 E CA -0.422 55.904 56.400 -0.122 0.000 0.781 220 E CB 2.409 32.017 29.700 -0.154 0.000 1.140 220 E HN 0.509 nan 8.360 nan 0.000 0.402 221 T N 3.924 118.303 114.554 -0.292 0.000 2.733 221 T HA 0.333 4.681 4.350 -0.002 0.000 0.294 221 T C 0.231 174.686 174.700 -0.408 0.000 0.956 221 T CA -0.158 61.808 62.100 -0.223 0.000 0.987 221 T CB 0.140 68.935 68.868 -0.122 0.000 0.920 221 T HN 0.260 nan 8.240 nan 0.000 0.470 222 F N 1.657 121.609 119.950 0.004 0.000 2.322 222 F HA 0.192 4.718 4.527 -0.002 0.000 0.223 222 F C 2.268 178.069 175.800 0.002 0.000 1.054 222 F CA -0.168 57.835 58.000 0.004 0.000 1.129 222 F CB -0.199 38.803 39.000 0.005 0.000 1.438 222 F HN 0.476 nan 8.300 nan 0.000 0.597 223 D N -0.031 120.516 120.400 0.245 0.000 2.183 223 D HA 0.049 4.688 4.640 -0.002 0.000 0.205 223 D C 0.160 176.510 176.300 0.083 0.000 0.962 223 D CA 1.162 55.233 54.000 0.118 0.000 0.849 223 D CB -0.206 40.646 40.800 0.086 0.000 0.978 223 D HN 0.091 nan 8.370 nan 0.000 0.488 224 V N 0.223 120.197 119.914 0.099 0.000 3.087 224 V HA 0.317 4.436 4.120 -0.002 0.000 0.306 224 V C -2.715 173.419 176.094 0.065 0.000 1.187 224 V CA -2.086 60.249 62.300 0.058 0.000 0.999 224 V CB 2.350 34.194 31.823 0.034 0.000 1.049 224 V HN -0.209 nan 8.190 nan 0.000 0.431 225 P HA 0.210 nan 4.420 nan 0.000 0.261 225 P C -0.753 176.567 177.300 0.034 0.000 1.183 225 P CA 0.447 63.558 63.100 0.019 0.000 0.761 225 P CB 0.260 31.962 31.700 0.004 0.000 0.785 226 R N 1.941 122.486 120.500 0.076 0.000 2.686 226 R HA 0.469 4.808 4.340 -0.002 0.000 0.283 226 R C -0.973 175.374 176.300 0.077 0.000 0.978 226 R CA -1.198 54.947 56.100 0.075 0.000 0.897 226 R CB 1.711 32.103 30.300 0.153 0.000 1.192 226 R HN 0.152 nan 8.270 nan 0.000 0.457 227 V N 3.737 123.666 119.914 0.024 0.000 2.479 227 V HA -0.017 4.102 4.120 -0.002 0.000 0.281 227 V C 0.202 176.419 176.094 0.206 0.000 1.031 227 V CA 0.508 62.854 62.300 0.075 0.000 1.038 227 V CB 0.684 32.506 31.823 -0.003 0.000 0.981 227 V HN 0.859 nan 8.190 nan 0.000 0.478 228 D N 3.846 124.376 120.400 0.217 0.000 3.039 228 D HA -0.204 4.435 4.640 -0.002 0.000 0.222 228 D C 1.301 177.747 176.300 0.244 0.000 1.179 228 D CA 1.798 55.937 54.000 0.232 0.000 0.880 228 D CB -1.269 39.717 40.800 0.310 0.000 1.115 228 D HN 1.414 nan 8.370 nan 0.000 0.416 229 G N -1.972 106.989 108.800 0.270 0.000 2.176 229 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.252 229 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.252 229 G C 0.897 175.908 174.900 0.185 0.000 1.024 229 G CA 0.695 46.053 45.100 0.429 0.000 0.755 229 G HN 0.598 nan 8.290 nan 0.000 0.507 230 V N -0.793 119.207 119.914 0.143 0.000 3.161 230 V HA 0.368 4.486 4.120 -0.002 0.000 0.221 230 V C 1.346 177.411 176.094 -0.049 0.000 1.296 230 V CA 0.650 62.990 62.300 0.067 0.000 1.306 230 V CB 0.022 31.976 31.823 0.219 0.000 1.171 230 V HN 0.264 nan 8.190 nan 0.000 0.513 231 L N 1.088 122.207 121.223 -0.174 0.000 2.276 231 L HA 0.515 4.853 4.340 -0.002 0.000 0.286 231 L C 1.342 178.094 176.870 -0.197 0.000 1.061 231 L CA 0.114 54.776 54.840 -0.297 0.000 0.807 231 L CB 1.322 43.032 42.059 -0.581 0.000 1.177 231 L HN 0.281 nan 8.230 nan 0.000 0.429 232 A N 4.198 126.902 122.820 -0.193 0.000 2.119 232 A HA 0.157 4.476 4.320 -0.002 0.000 0.216 232 A C 0.536 178.034 177.584 -0.143 0.000 1.152 232 A CA 0.711 52.669 52.037 -0.133 0.000 0.708 232 A CB -0.018 18.912 19.000 -0.116 0.000 0.805 232 A HN 0.476 nan 8.150 nan 0.000 0.460 233 L N -0.887 120.222 121.223 -0.190 0.000 2.334 233 L HA 0.374 4.713 4.340 -0.002 0.000 0.272 233 L C 1.434 178.222 176.870 -0.136 0.000 1.020 233 L CA 0.620 55.378 54.840 -0.137 0.000 0.812 233 L CB 1.902 43.897 42.059 -0.107 0.000 1.264 233 L HN 0.179 nan 8.230 nan 0.000 0.439 234 S N 0.247 115.890 115.700 -0.094 0.000 2.511 234 S HA 0.339 4.808 4.470 -0.002 0.000 0.214 234 S C 0.584 175.115 174.600 -0.116 0.000 0.997 234 S CA -0.247 57.894 58.200 -0.097 0.000 0.908 234 S CB 0.166 63.319 63.200 -0.078 0.000 0.803 234 S HN 0.548 nan 8.310 nan 0.000 0.504 235 R N 0.547 120.979 120.500 -0.114 0.000 2.673 235 R HA 0.824 5.163 4.340 -0.002 0.000 0.281 235 R C -1.360 174.891 176.300 -0.083 0.000 0.991 235 R CA -0.244 55.756 56.100 -0.166 0.000 0.896 235 R CB 2.276 32.353 30.300 -0.372 0.000 1.201 235 R HN 0.302 nan 8.270 nan 0.000 0.457 236 A N 2.089 124.835 122.820 -0.123 0.000 2.571 236 A HA 0.468 4.787 4.320 -0.002 0.000 0.296 236 A C -1.740 175.763 177.584 -0.135 0.000 1.005 236 A CA -0.858 51.144 52.037 -0.057 0.000 0.682 236 A CB 0.528 19.605 19.000 0.129 0.000 1.292 236 A HN 0.457 nan 8.150 nan 0.000 0.420 237 F N 1.433 121.417 119.950 0.057 0.000 2.410 237 F HA 0.549 5.074 4.527 -0.002 0.000 0.334 237 F C 1.590 177.377 175.800 -0.021 0.000 1.134 237 F CA 1.811 59.818 58.000 0.012 0.000 1.227 237 F CB 1.053 40.054 39.000 0.002 0.000 1.194 237 F HN 1.764 nan 8.300 nan 0.000 0.571 238 G N 1.435 110.330 108.800 0.159 0.000 2.512 238 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.254 238 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.254 238 G C -0.276 174.663 174.900 0.066 0.000 1.199 238 G CA -0.197 44.941 45.100 0.063 0.000 0.941 238 G HN 0.824 nan 8.290 nan 0.000 0.569 239 D N -0.233 120.210 120.400 0.072 0.000 2.697 239 D HA -0.201 4.438 4.640 -0.002 0.000 0.238 239 D C 1.831 178.227 176.300 0.159 0.000 1.152 239 D CA 1.944 56.027 54.000 0.138 0.000 0.666 239 D CB -1.295 39.578 40.800 0.122 0.000 1.037 239 D HN 1.428 nan 8.370 nan 0.000 0.423 240 S N -0.742 115.014 115.700 0.093 0.000 2.383 240 S HA -0.226 4.242 4.470 -0.002 0.000 0.229 240 S C 1.364 175.984 174.600 0.033 0.000 1.030 240 S CA 1.231 59.457 58.200 0.044 0.000 1.002 240 S CB 0.179 63.373 63.200 -0.010 0.000 0.829 240 S HN 0.199 nan 8.310 nan 0.000 0.467 241 D N 0.781 121.209 120.400 0.047 0.000 2.309 241 D HA 0.011 4.649 4.640 -0.002 0.000 0.212 241 D C 0.639 176.834 176.300 -0.175 0.000 0.968 241 D CA 0.770 54.722 54.000 -0.079 0.000 0.882 241 D CB -0.375 40.368 40.800 -0.094 0.000 0.918 241 D HN 0.576 nan 8.370 nan 0.000 0.503 242 F N 0.314 120.254 119.950 -0.016 0.000 2.639 242 F HA 0.255 4.781 4.527 -0.002 0.000 0.300 242 F C 0.917 176.708 175.800 -0.014 0.000 1.109 242 F CA -0.097 57.899 58.000 -0.008 0.000 1.335 242 F CB 0.403 39.407 39.000 0.006 0.000 1.014 242 F HN -0.351 nan 8.300 nan 0.000 0.537 246 P HA -0.099 nan 4.420 nan 0.000 0.014 246 P C -0.633 176.663 177.300 -0.007 0.000 0.563 246 P CA 0.955 64.049 63.100 -0.009 0.000 1.035 246 P CB -1.015 30.677 31.700 -0.013 0.000 1.908 247 N N -1.890 116.807 118.700 -0.004 0.000 1.986 247 N HA 0.131 4.870 4.740 -0.002 0.000 0.227 247 N C -0.517 174.994 175.510 0.002 0.000 1.387 247 N CA 0.148 53.197 53.050 -0.002 0.000 0.810 247 N CB 0.648 39.133 38.487 -0.003 0.000 1.140 247 N HN 0.063 nan 8.380 nan 0.000 0.504 248 L N 1.169 122.393 121.223 0.002 0.000 2.422 248 L HA 0.603 4.941 4.340 -0.002 0.000 0.264 248 L C -2.239 174.635 176.870 0.006 0.000 0.984 248 L CA -1.707 53.136 54.840 0.006 0.000 0.819 248 L CB 1.838 43.902 42.059 0.008 0.000 1.330 248 L HN -0.174 nan 8.230 nan 0.000 0.410 249 P HA 0.257 nan 4.420 nan 0.000 0.274 249 P C -2.001 175.304 177.300 0.008 0.000 1.260 249 P CA -0.956 62.149 63.100 0.009 0.000 0.793 249 P CB 0.108 31.816 31.700 0.012 0.000 1.048 250 P HA -0.183 nan 4.420 nan 0.000 0.218 250 P C 0.943 178.244 177.300 0.002 0.000 1.149 250 P CA 1.603 64.706 63.100 0.005 0.000 0.817 250 P CB -0.184 31.518 31.700 0.004 0.000 0.785 251 E N 0.524 120.728 120.200 0.006 0.000 2.516 251 E HA -0.103 4.246 4.350 -0.002 0.000 0.199 251 E C 0.820 177.429 176.600 0.015 0.000 1.069 251 E CA 0.593 56.998 56.400 0.009 0.000 0.876 251 E CB -0.407 29.306 29.700 0.021 0.000 0.843 251 E HN 0.372 nan 8.360 nan 0.000 0.530 252 E N 0.828 121.037 120.200 0.014 0.000 2.734 252 E HA 0.108 4.457 4.350 -0.002 0.000 0.211 252 E C -0.344 176.265 176.600 0.016 0.000 0.991 252 E CA -0.242 56.168 56.400 0.016 0.000 1.065 252 E CB 0.673 30.384 29.700 0.018 0.000 1.047 252 E HN 0.285 nan 8.360 nan 0.000 0.470 253 Q N 0.577 120.386 119.800 0.015 0.000 2.407 253 Q HA 0.199 4.538 4.340 -0.002 0.000 0.214 253 Q C 1.020 177.043 176.000 0.038 0.000 1.043 253 Q CA -0.110 55.709 55.803 0.026 0.000 0.983 253 Q CB 1.079 29.835 28.738 0.029 0.000 1.211 253 Q HN -0.032 nan 8.270 nan 0.000 0.564 254 K N -0.186 120.256 120.400 0.070 0.000 2.044 254 K HA -0.135 4.184 4.320 -0.002 0.000 0.210 254 K C 0.702 177.346 176.600 0.073 0.000 1.049 254 K CA 1.424 57.771 56.287 0.099 0.000 0.927 254 K CB -0.120 32.497 32.500 0.195 0.000 0.713 254 K HN 0.499 nan 8.250 nan 0.000 0.443 255 V N -0.151 119.813 119.914 0.084 0.000 2.495 255 V HA 0.534 4.653 4.120 -0.002 0.000 0.298 255 V C -0.356 175.731 176.094 -0.012 0.000 1.031 255 V CA -1.138 61.167 62.300 0.009 0.000 0.871 255 V CB 1.166 32.984 31.823 -0.008 0.000 0.988 255 V HN 0.205 nan 8.190 nan 0.000 0.432 256 I N 1.869 122.396 120.570 -0.071 0.000 2.957 256 I HA 0.961 5.129 4.170 -0.002 0.000 0.310 256 I C 0.482 176.497 176.117 -0.168 0.000 1.063 256 I CA -0.974 60.273 61.300 -0.089 0.000 1.033 256 I CB 2.445 40.400 38.000 -0.075 0.000 1.230 256 I HN 0.665 nan 8.210 nan 0.000 0.447 257 A N 3.313 126.022 122.820 -0.185 0.000 2.708 257 A HA 0.570 4.889 4.320 -0.002 0.000 0.293 257 A C -0.023 177.405 177.584 -0.260 0.000 1.303 257 A CA -0.263 51.560 52.037 -0.356 0.000 0.949 257 A CB -0.560 18.234 19.000 -0.343 0.000 1.121 257 A HN 0.432 nan 8.150 nan 0.000 0.542 258 V N 3.051 122.869 119.914 -0.159 0.000 2.383 258 V HA 0.307 4.426 4.120 -0.002 0.000 0.275 258 V C -1.979 174.110 176.094 -0.009 0.000 1.036 258 V CA -1.425 60.840 62.300 -0.057 0.000 0.889 258 V CB 1.381 33.218 31.823 0.024 0.000 0.985 258 V HN 0.464 nan 8.190 nan 0.000 0.459 259 P HA 0.393 nan 4.420 nan 0.000 0.280 259 P C -1.197 176.319 177.300 0.359 0.000 1.272 259 P CA -0.670 62.549 63.100 0.198 0.000 0.819 259 P CB 1.348 33.158 31.700 0.184 0.000 1.122 260 D N -0.232 120.383 120.400 0.358 0.000 2.177 260 D HA 0.364 5.003 4.640 -0.002 0.000 0.247 260 D C -0.531 175.941 176.300 0.286 0.000 1.063 260 D CA -0.155 54.026 54.000 0.302 0.000 0.867 260 D CB 1.129 42.061 40.800 0.220 0.000 1.168 260 D HN -0.024 nan 8.370 nan 0.000 0.445 261 V N 3.995 124.088 119.914 0.297 0.000 2.407 261 V HA 0.476 4.595 4.120 -0.002 0.000 0.291 261 V C 0.045 176.255 176.094 0.194 0.000 1.018 261 V CA -0.742 61.723 62.300 0.276 0.000 0.842 261 V CB 1.393 33.434 31.823 0.364 0.000 0.996 261 V HN 0.338 nan 8.190 nan 0.000 0.426 262 R N 3.395 124.005 120.500 0.184 0.000 2.795 262 R HA 0.643 4.982 4.340 -0.002 0.000 0.275 262 R C -1.118 175.200 176.300 0.030 0.000 0.981 262 R CA -0.747 55.395 56.100 0.070 0.000 0.917 262 R CB 2.756 33.121 30.300 0.108 0.000 1.202 262 R HN 0.684 nan 8.270 nan 0.000 0.469 263 Q N 1.631 121.283 119.800 -0.246 0.000 2.365 263 Q HA 0.580 4.919 4.340 -0.002 0.000 0.269 263 Q C -1.086 174.639 176.000 -0.458 0.000 1.061 263 Q CA -0.544 55.181 55.803 -0.129 0.000 0.816 263 Q CB 2.256 30.997 28.738 0.005 0.000 1.325 263 Q HN 0.319 nan 8.270 nan 0.000 0.446 264 F N 0.564 120.573 119.950 0.097 0.000 2.629 264 F HA 0.441 4.967 4.527 -0.002 0.000 0.316 264 F C -0.701 175.163 175.800 0.108 0.000 1.081 264 F CA -1.203 56.836 58.000 0.066 0.000 0.954 264 F CB 1.090 40.089 39.000 -0.001 0.000 1.337 264 F HN 0.445 nan 8.300 nan 0.000 0.474 265 Y N 0.465 120.882 120.300 0.194 0.000 2.409 265 Y HA 0.917 5.466 4.550 -0.002 0.000 0.339 265 Y C -0.983 174.934 175.900 0.029 0.000 1.033 265 Y CA -1.770 56.379 58.100 0.082 0.000 1.094 265 Y CB 1.199 39.670 38.460 0.019 0.000 1.210 265 Y HN 0.767 nan 8.280 nan 0.000 0.456 266 A N 5.266 128.159 122.820 0.121 0.000 2.355 266 A HA 0.713 5.031 4.320 -0.002 0.000 0.317 266 A C -1.146 176.425 177.584 -0.022 0.000 1.094 266 A CA -1.004 50.976 52.037 -0.095 0.000 0.764 266 A CB 0.836 19.643 19.000 -0.322 0.000 1.230 266 A HN 0.897 nan 8.150 nan 0.000 0.448 267 L N 1.689 122.882 121.223 -0.050 0.000 2.399 267 L HA 0.248 4.587 4.340 -0.002 0.000 0.266 267 L C 1.805 178.665 176.870 -0.017 0.000 1.114 267 L CA -0.108 54.739 54.840 0.013 0.000 0.804 267 L CB 1.526 43.597 42.059 0.021 0.000 1.146 267 L HN 0.989 nan 8.230 nan 0.000 0.451 268 S N -1.124 114.629 115.700 0.087 0.000 2.465 268 S HA -0.156 4.313 4.470 -0.002 0.000 0.241 268 S C 1.411 176.097 174.600 0.144 0.000 1.000 268 S CA 1.026 59.340 58.200 0.189 0.000 0.964 268 S CB -0.430 62.896 63.200 0.211 0.000 0.763 268 S HN 0.787 nan 8.310 nan 0.000 0.512 269 S N 0.109 115.861 115.700 0.087 0.000 2.575 269 S HA 0.213 4.682 4.470 -0.002 0.000 0.215 269 S C -0.022 174.635 174.600 0.095 0.000 0.966 269 S CA -0.544 57.708 58.200 0.086 0.000 0.911 269 S CB -0.178 63.061 63.200 0.064 0.000 0.780 269 S HN 0.303 nan 8.310 nan 0.000 0.514 270 D N 1.558 122.014 120.400 0.094 0.000 2.398 270 D HA 0.479 5.118 4.640 -0.002 0.000 0.247 270 D C -0.338 176.103 176.300 0.235 0.000 1.227 270 D CA -0.136 53.939 54.000 0.124 0.000 0.980 270 D CB 0.595 41.413 40.800 0.030 0.000 1.106 270 D HN 0.201 nan 8.370 nan 0.000 0.493 271 L N 1.145 122.486 121.223 0.198 0.000 2.409 271 L HA 0.372 4.710 4.340 -0.002 0.000 0.272 271 L C -0.806 176.166 176.870 0.170 0.000 0.980 271 L CA -0.666 54.267 54.840 0.155 0.000 0.826 271 L CB 2.027 44.130 42.059 0.074 0.000 1.268 271 L HN 0.089 nan 8.230 nan 0.000 0.407 272 L N 5.814 127.135 121.223 0.163 0.000 2.282 272 L HA 0.602 4.940 4.340 -0.002 0.000 0.288 272 L C -0.985 175.918 176.870 0.055 0.000 1.033 272 L CA -0.726 54.196 54.840 0.136 0.000 0.807 272 L CB 1.473 43.644 42.059 0.187 0.000 1.209 272 L HN 0.546 nan 8.230 nan 0.000 0.423 273 L N 3.299 124.559 121.223 0.062 0.000 2.376 273 L HA 0.600 4.939 4.340 -0.002 0.000 0.275 273 L C -1.589 175.315 176.870 0.056 0.000 0.987 273 L CA -0.807 54.062 54.840 0.047 0.000 0.828 273 L CB 1.784 43.874 42.059 0.053 0.000 1.249 273 L HN 0.352 nan 8.230 nan 0.000 0.409 274 L N 3.913 125.153 121.223 0.029 0.000 2.307 274 L HA 0.968 5.307 4.340 -0.002 0.000 0.284 274 L C 0.161 177.047 176.870 0.027 0.000 1.023 274 L CA -0.109 54.743 54.840 0.020 0.000 0.810 274 L CB 1.734 43.785 42.059 -0.014 0.000 1.231 274 L HN 0.937 nan 8.230 nan 0.000 0.423 275 A N 1.369 124.221 122.820 0.052 0.000 2.594 275 A HA 0.700 5.019 4.320 -0.002 0.000 0.295 275 A C -0.388 177.246 177.584 0.082 0.000 1.071 275 A CA -0.664 51.413 52.037 0.067 0.000 0.685 275 A CB 0.988 20.037 19.000 0.082 0.000 1.285 275 A HN 0.886 nan 8.150 nan 0.000 0.405 276 C N 0.636 119.972 119.300 0.061 0.000 2.470 276 C HA 0.616 5.075 4.460 -0.002 0.000 0.350 276 C C 1.578 176.633 174.990 0.108 0.000 1.341 276 C CA 0.356 59.412 59.018 0.064 0.000 2.440 276 C CB 0.443 28.217 27.740 0.056 0.000 2.295 276 C HN 0.962 nan 8.230 nan 0.000 0.645 277 D N 0.674 121.123 120.400 0.082 0.000 2.182 277 D HA -0.057 4.582 4.640 -0.002 0.000 0.201 277 D C 1.995 178.350 176.300 0.091 0.000 0.986 277 D CA 1.878 55.933 54.000 0.091 0.000 0.847 277 D CB -1.170 39.655 40.800 0.042 0.000 0.942 277 D HN 0.880 nan 8.370 nan 0.000 0.467 278 G N 0.562 109.398 108.800 0.060 0.000 2.475 278 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.220 278 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.220 278 G C 1.793 176.692 174.900 -0.001 0.000 1.125 278 G CA 1.206 46.329 45.100 0.037 0.000 0.755 278 G HN 0.356 nan 8.290 nan 0.000 0.565 279 V N -0.661 119.218 119.914 -0.058 0.000 2.548 279 V HA -0.074 4.045 4.120 -0.002 0.000 0.249 279 V C 1.916 177.786 176.094 -0.372 0.000 1.055 279 V CA 1.141 63.296 62.300 -0.241 0.000 1.065 279 V CB -0.562 31.011 31.823 -0.416 0.000 0.681 279 V HN 0.493 nan 8.190 nan 0.000 0.462 280 Y N -0.493 119.764 120.300 -0.073 0.000 2.485 280 Y HA 0.212 4.760 4.550 -0.004 0.000 0.260 280 Y C 2.160 178.023 175.900 -0.062 0.000 1.173 280 Y CA -0.139 57.904 58.100 -0.095 0.000 1.252 280 Y CB -0.055 38.282 38.460 -0.205 0.000 1.123 280 Y HN 0.255 nan 8.280 nan 0.000 0.524 281 E N 0.750 120.987 120.200 0.061 0.000 2.072 281 E HA -0.054 4.294 4.350 -0.002 0.000 0.191 281 E C -1.361 175.250 176.600 0.017 0.000 0.985 281 E CA 0.082 56.505 56.400 0.038 0.000 0.801 281 E CB -0.797 28.918 29.700 0.025 0.000 0.750 281 E HN 0.235 nan 8.360 nan 0.000 0.452 282 P HA -0.072 nan 4.420 nan 0.000 0.267 282 P C -0.757 176.533 177.300 -0.016 0.000 1.195 282 P CA 0.762 63.849 63.100 -0.021 0.000 0.773 282 P CB 0.659 32.338 31.700 -0.035 0.000 0.837 283 S N 1.025 116.709 115.700 -0.027 0.000 2.080 283 S HA 0.614 5.083 4.470 -0.002 0.000 0.162 283 S C -0.105 174.478 174.600 -0.029 0.000 1.618 283 S CA -0.208 57.984 58.200 -0.013 0.000 1.200 283 S CB -0.549 62.652 63.200 0.001 0.000 1.135 283 S HN 0.651 nan 8.310 nan 0.000 0.455 287 W N 0.500 122.025 121.300 0.374 0.000 2.318 287 W HA 0.105 4.763 4.660 -0.004 0.000 0.313 287 W C 2.735 179.439 176.519 0.308 0.000 1.221 287 W CA 2.309 59.863 57.345 0.348 0.000 1.266 287 W CB -1.072 28.494 29.460 0.177 0.000 1.150 287 W HN 0.617 nan 8.180 nan 0.000 0.496 288 A N -0.672 122.485 122.820 0.560 0.000 1.883 288 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 288 A C 1.845 179.513 177.584 0.140 0.000 1.186 288 A CA 1.777 53.938 52.037 0.206 0.000 0.624 288 A CB -1.485 17.449 19.000 -0.109 0.000 0.822 288 A HN 0.452 nan 8.150 nan 0.000 0.444 289 Y N 0.399 120.746 120.300 0.079 0.000 2.224 289 Y HA -0.177 4.369 4.550 -0.007 0.000 0.289 289 Y C 2.392 178.274 175.900 -0.031 0.000 1.146 289 Y CA 1.827 59.927 58.100 -0.001 0.000 1.182 289 Y CB -0.093 38.362 38.460 -0.007 0.000 0.983 289 Y HN 0.090 nan 8.280 nan 0.000 0.524 290 V N 1.524 121.484 119.914 0.076 0.000 2.343 290 V HA -0.331 3.788 4.120 -0.002 0.000 0.247 290 V C 2.595 178.638 176.094 -0.085 0.000 1.051 290 V CA 2.237 64.511 62.300 -0.044 0.000 1.036 290 V CB -0.797 31.035 31.823 0.016 0.000 0.654 290 V HN 0.423 nan 8.190 nan 0.000 0.451 291 R N 0.585 121.082 120.500 -0.005 0.000 2.081 291 R HA -0.202 4.136 4.340 -0.002 0.000 0.235 291 R C 1.842 178.066 176.300 -0.126 0.000 1.131 291 R CA 2.325 58.407 56.100 -0.030 0.000 0.960 291 R CB -0.752 29.556 30.300 0.014 0.000 0.856 291 R HN 0.493 nan 8.270 nan 0.000 0.436 292 D N 1.149 121.423 120.400 -0.211 0.000 2.117 292 D HA -0.148 4.490 4.640 -0.002 0.000 0.197 292 D C 2.186 178.278 176.300 -0.346 0.000 0.987 292 D CA 1.189 55.019 54.000 -0.283 0.000 0.829 292 D CB -0.305 40.270 40.800 -0.375 0.000 0.961 292 D HN 0.276 nan 8.370 nan 0.000 0.460 293 L N 0.636 121.569 121.223 -0.484 0.000 2.017 293 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 293 L C 2.569 179.296 176.870 -0.239 0.000 1.073 293 L CA 1.295 55.861 54.840 -0.458 0.000 0.745 293 L CB -0.793 40.940 42.059 -0.544 0.000 0.894 293 L HN 0.033 nan 8.230 nan 0.000 0.432 294 T N -0.476 113.975 114.554 -0.171 0.000 2.684 294 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 294 T C 2.007 176.662 174.700 -0.074 0.000 1.036 294 T CA 1.470 63.515 62.100 -0.091 0.000 1.148 294 T CB -0.307 68.529 68.868 -0.054 0.000 0.863 294 T HN 0.052 nan 8.240 nan 0.000 0.436 295 V N 1.744 121.607 119.914 -0.085 0.000 2.287 295 V HA -0.199 3.919 4.120 -0.002 0.000 0.248 295 V C 2.894 178.951 176.094 -0.063 0.000 1.053 295 V CA 1.808 64.070 62.300 -0.063 0.000 1.027 295 V CB -1.243 30.538 31.823 -0.069 0.000 0.646 295 V HN 0.550 nan 8.190 nan 0.000 0.447 296 A N -0.684 122.080 122.820 -0.094 0.000 1.902 296 A HA -0.099 4.219 4.320 -0.002 0.000 0.217 296 A C 1.454 179.012 177.584 -0.044 0.000 1.181 296 A CA 1.017 53.009 52.037 -0.075 0.000 0.623 296 A CB -0.320 18.615 19.000 -0.109 0.000 0.818 296 A HN 0.537 nan 8.150 nan 0.000 0.443 300 R N 1.327 121.828 120.500 0.002 0.000 2.105 300 R HA -0.084 4.254 4.340 -0.002 0.000 0.239 300 R C 1.861 178.167 176.300 0.009 0.000 1.135 300 R CA 2.095 58.200 56.100 0.008 0.000 0.967 300 R CB 0.013 30.322 30.300 0.013 0.000 0.861 300 R HN 0.263 nan 8.270 nan 0.000 0.442 301 S N -0.435 115.270 115.700 0.009 0.000 2.558 301 S HA 0.096 4.564 4.470 -0.002 0.000 0.217 301 S C 0.262 174.868 174.600 0.008 0.000 0.975 301 S CA 0.167 58.373 58.200 0.009 0.000 0.912 301 S CB 0.210 63.416 63.200 0.009 0.000 0.776 301 S HN 0.338 nan 8.310 nan 0.000 0.526 302 K N 0.301 120.706 120.400 0.009 0.000 3.218 302 K HA -0.119 4.199 4.320 -0.002 0.000 0.276 302 K C 0.689 177.297 176.600 0.013 0.000 1.173 302 K CA 0.236 56.529 56.287 0.011 0.000 0.812 302 K CB -2.164 30.342 32.500 0.010 0.000 1.275 302 K HN 0.982 nan 8.250 nan 0.000 0.504 303 G N 0.282 109.090 108.800 0.012 0.000 2.143 303 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.249 303 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.249 303 G C -0.467 174.441 174.900 0.014 0.000 0.981 303 G CA 0.194 45.303 45.100 0.015 0.000 0.665 303 G HN 0.400 nan 8.290 nan 0.000 0.528 304 D N 0.715 121.121 120.400 0.011 0.000 2.344 304 D HA 0.359 4.997 4.640 -0.002 0.000 0.253 304 D C 1.977 178.280 176.300 0.005 0.000 1.255 304 D CA -0.305 53.700 54.000 0.009 0.000 0.894 304 D CB 0.718 41.521 40.800 0.006 0.000 1.067 304 D HN 0.261 nan 8.370 nan 0.000 0.492 305 L N 1.826 123.052 121.223 0.005 0.000 2.042 305 L HA -0.235 4.103 4.340 -0.002 0.000 0.210 305 L C 1.951 178.819 176.870 -0.002 0.000 1.076 305 L CA 1.306 56.145 54.840 -0.002 0.000 0.749 305 L CB -0.206 41.849 42.059 -0.006 0.000 0.893 305 L HN 0.231 nan 8.230 nan 0.000 0.432 306 E N 0.198 120.398 120.200 -0.001 0.000 2.110 306 E HA -0.215 4.133 4.350 -0.002 0.000 0.193 306 E C 2.103 178.699 176.600 -0.006 0.000 0.988 306 E CA 1.130 57.527 56.400 -0.005 0.000 0.804 306 E CB -0.114 29.580 29.700 -0.010 0.000 0.745 306 E HN 0.458 nan 8.360 nan 0.000 0.458 307 E N -0.076 120.122 120.200 -0.003 0.000 2.107 307 E HA -0.114 4.234 4.350 -0.002 0.000 0.191 307 E C 2.101 178.708 176.600 0.011 0.000 0.982 307 E CA 0.842 57.242 56.400 0.001 0.000 0.809 307 E CB 0.009 29.710 29.700 0.003 0.000 0.756 307 E HN 0.129 nan 8.360 nan 0.000 0.459 308 V N 0.749 120.668 119.914 0.008 0.000 2.515 308 V HA -0.176 3.943 4.120 -0.002 0.000 0.250 308 V C 2.036 178.137 176.094 0.010 0.000 1.058 308 V CA 1.917 64.223 62.300 0.010 0.000 1.064 308 V CB -0.127 31.695 31.823 -0.002 0.000 0.675 308 V HN 0.288 nan 8.190 nan 0.000 0.461 309 A N -0.014 122.809 122.820 0.004 0.000 1.898 309 A HA 0.047 4.366 4.320 -0.002 0.000 0.216 309 A C 2.444 180.033 177.584 0.009 0.000 1.181 309 A CA 1.898 53.936 52.037 0.002 0.000 0.620 309 A CB -1.006 17.993 19.000 -0.002 0.000 0.819 309 A HN 0.838 nan 8.150 nan 0.000 0.442 310 A N -0.114 122.710 122.820 0.007 0.000 1.933 310 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 310 A C 2.243 179.844 177.584 0.028 0.000 1.175 310 A CA 1.532 53.572 52.037 0.004 0.000 0.628 310 A CB -0.415 18.578 19.000 -0.011 0.000 0.814 310 A HN 0.556 nan 8.150 nan 0.000 0.444 311 R N -0.987 119.547 120.500 0.057 0.000 2.090 311 R HA 0.076 4.415 4.340 -0.002 0.000 0.228 311 R C 1.255 177.700 176.300 0.241 0.000 1.110 311 R CA 0.721 56.901 56.100 0.133 0.000 0.973 311 R CB -0.587 29.808 30.300 0.158 0.000 0.869 311 R HN 0.409 nan 8.270 nan 0.000 0.440 315 Y N 2.305 122.643 120.300 0.063 0.000 2.128 315 Y HA -0.121 4.428 4.550 -0.001 0.000 0.284 315 Y C 2.596 178.530 175.900 0.056 0.000 1.154 315 Y CA 2.157 60.298 58.100 0.068 0.000 1.149 315 Y CB -0.162 38.349 38.460 0.084 0.000 0.976 315 Y HN 0.100 nan 8.280 nan 0.000 0.505 316 A N -0.862 122.080 122.820 0.204 0.000 1.902 316 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 316 A C 2.031 179.674 177.584 0.098 0.000 1.181 316 A CA 1.803 53.902 52.037 0.104 0.000 0.623 316 A CB -1.351 17.675 19.000 0.044 0.000 0.818 316 A HN 0.614 nan 8.150 nan 0.000 0.443 317 Y N 1.345 121.650 120.300 0.008 0.000 2.145 317 Y HA -0.099 4.449 4.550 -0.002 0.000 0.286 317 Y C 0.634 176.526 175.900 -0.014 0.000 1.145 317 Y CA 0.920 59.015 58.100 -0.008 0.000 1.148 317 Y CB -0.349 38.100 38.460 -0.017 0.000 0.981 317 Y HN 0.285 nan 8.280 nan 0.000 0.507 321 S N 0.033 115.676 115.700 -0.096 0.000 2.549 321 S HA 0.095 4.563 4.470 -0.002 0.000 0.283 321 S C 0.768 175.356 174.600 -0.020 0.000 1.320 321 S CA 0.255 58.438 58.200 -0.029 0.000 1.058 321 S CB 0.563 63.773 63.200 0.017 0.000 0.882 321 S HN 0.214 nan 8.310 nan 0.000 0.498 322 Q N 2.357 122.156 119.800 -0.001 0.000 2.188 322 Q HA 0.280 4.619 4.340 -0.002 0.000 0.212 322 Q C -0.487 175.537 176.000 0.040 0.000 0.846 322 Q CA -0.083 55.728 55.803 0.014 0.000 0.989 322 Q CB 0.212 28.951 28.738 0.002 0.000 1.114 322 Q HN 0.646 nan 8.270 nan 0.000 0.488 323 D N 0.085 120.515 120.400 0.051 0.000 2.467 323 D HA 0.232 4.871 4.640 -0.002 0.000 0.245 323 D C -0.359 175.984 176.300 0.071 0.000 1.038 323 D CA -0.635 53.399 54.000 0.056 0.000 1.038 323 D CB 1.162 41.991 40.800 0.048 0.000 1.278 323 D HN -0.170 nan 8.370 nan 0.000 0.564 324 N N 0.281 119.020 118.700 0.064 0.000 2.479 324 N HA 0.237 4.975 4.740 -0.002 0.000 0.257 324 N C -0.394 175.149 175.510 0.055 0.000 1.232 324 N CA 0.301 53.386 53.050 0.060 0.000 0.920 324 N CB 0.712 39.233 38.487 0.056 0.000 1.105 324 N HN 0.328 nan 8.380 nan 0.000 0.444 325 I N 0.812 121.410 120.570 0.046 0.000 2.418 325 I HA 0.236 4.405 4.170 -0.002 0.000 0.287 325 I C -0.415 175.715 176.117 0.022 0.000 1.008 325 I CA -0.398 60.922 61.300 0.034 0.000 1.104 325 I CB 1.530 39.555 38.000 0.042 0.000 1.264 325 I HN 0.197 nan 8.210 nan 0.000 0.438 326 S N 5.152 120.863 115.700 0.019 0.000 2.547 326 S HA 0.782 5.251 4.470 -0.002 0.000 0.281 326 S C -0.483 174.121 174.600 0.007 0.000 1.118 326 S CA -0.693 57.517 58.200 0.018 0.000 0.947 326 S CB 2.537 65.755 63.200 0.029 0.000 1.053 326 S HN 0.506 nan 8.310 nan 0.000 0.482 330 V N 1.271 121.100 119.914 -0.142 0.000 2.531 330 V HA 0.865 4.984 4.120 -0.002 0.000 0.301 330 V C -0.055 175.774 176.094 -0.442 0.000 1.034 330 V CA -0.383 61.728 62.300 -0.316 0.000 0.865 330 V CB 1.805 33.376 31.823 -0.421 0.000 0.995 330 V HN 0.843 nan 8.190 nan 0.000 0.424 331 A N 4.417 126.949 122.820 -0.480 0.000 2.340 331 A HA 0.965 5.284 4.320 -0.002 0.000 0.331 331 A C -1.135 175.983 177.584 -0.776 0.000 1.140 331 A CA -0.368 51.413 52.037 -0.427 0.000 0.801 331 A CB 0.891 19.740 19.000 -0.250 0.000 1.234 331 A HN 0.598 nan 8.150 nan 0.000 0.469 332 F N 0.885 120.591 119.950 -0.406 0.000 2.507 332 F HA 0.536 5.062 4.527 -0.003 0.000 0.327 332 F C 0.648 176.172 175.800 -0.460 0.000 1.068 332 F CA -0.224 57.485 58.000 -0.485 0.000 0.965 332 F CB 1.645 40.359 39.000 -0.477 0.000 1.192 332 F HN 0.492 nan 8.300 nan 0.000 0.476 333 H N 0.803 120.024 119.070 0.251 0.000 2.670 333 H HA 0.322 4.877 4.556 -0.002 0.000 0.361 333 H C 0.027 175.550 175.328 0.325 0.000 1.169 333 H CA -0.667 55.516 56.048 0.226 0.000 1.198 333 H CB 1.687 31.525 29.762 0.126 0.000 1.700 333 H HN 0.535 nan 8.280 nan 0.000 0.542 334 N N 0.404 119.311 118.700 0.346 0.000 2.416 334 N HA -0.092 4.647 4.740 -0.002 0.000 0.177 334 N C 0.351 176.023 175.510 0.270 0.000 1.036 334 N CA 0.660 53.853 53.050 0.240 0.000 0.901 334 N CB 0.742 39.316 38.487 0.145 0.000 0.976 334 N HN 0.528 nan 8.380 nan 0.000 0.444 335 Q N 0.799 120.756 119.800 0.261 0.000 2.375 335 Q HA 0.192 4.530 4.340 -0.002 0.000 0.271 335 Q C -0.917 175.023 176.000 -0.100 0.000 1.074 335 Q CA -0.570 55.325 55.803 0.153 0.000 0.808 335 Q CB 1.488 30.251 28.738 0.041 0.000 1.327 335 Q HN -0.092 nan 8.270 nan 0.000 0.441 336 E N 1.293 121.219 120.200 -0.456 0.000 2.534 336 E HA 0.034 4.383 4.350 -0.002 0.000 0.264 336 E C -0.424 175.923 176.600 -0.422 0.000 0.981 336 E CA 0.298 56.183 56.400 -0.859 0.000 0.948 336 E CB 0.554 29.890 29.700 -0.608 0.000 0.934 336 E HN 0.572 nan 8.360 nan 0.000 0.459 337 V N 1.896 121.591 119.914 -0.365 0.000 2.521 337 V HA 0.024 4.142 4.120 -0.002 0.000 0.286 337 V C 1.165 177.108 176.094 -0.251 0.000 1.034 337 V CA -0.078 62.056 62.300 -0.275 0.000 1.045 337 V CB 0.767 32.477 31.823 -0.188 0.000 0.974 337 V HN 0.704 nan 8.190 nan 0.000 0.480 338 E N 2.848 122.862 120.200 -0.310 0.000 2.017 338 E HA -0.107 4.241 4.350 -0.002 0.000 0.193 338 E C 0.110 176.368 176.600 -0.571 0.000 0.997 338 E CA 1.537 57.644 56.400 -0.489 0.000 0.804 338 E CB -0.039 29.244 29.700 -0.695 0.000 0.757 338 E HN 0.896 nan 8.360 nan 0.000 0.448 339 H N 0.707 119.746 119.070 -0.051 0.000 2.697 339 H HA 0.245 4.800 4.556 -0.002 0.000 0.270 339 H C -2.177 173.135 175.328 -0.027 0.000 1.188 339 H CA -2.189 53.841 56.048 -0.031 0.000 1.322 339 H CB 0.270 30.016 29.762 -0.026 0.000 1.405 339 H HN 0.174 nan 8.280 nan 0.000 0.502 340 P HA 0.059 nan 4.420 nan 0.000 0.268 340 P C 0.089 177.420 177.300 0.052 0.000 1.205 340 P CA 0.055 63.179 63.100 0.040 0.000 0.771 340 P CB 1.275 32.996 31.700 0.035 0.000 0.858 341 T N -1.667 112.913 114.554 0.044 0.000 2.868 341 T HA 0.709 5.058 4.350 -0.002 0.000 0.306 341 T C -1.297 173.426 174.700 0.038 0.000 1.224 341 T CA -0.954 61.169 62.100 0.040 0.000 1.012 341 T CB 1.598 70.489 68.868 0.038 0.000 1.221 341 T HN 0.468 nan 8.240 nan 0.000 0.499 342 A N 1.616 124.457 122.820 0.035 0.000 2.332 342 A HA 0.753 5.072 4.320 -0.002 0.000 0.300 342 A C -0.847 176.767 177.584 0.050 0.000 1.153 342 A CA -0.695 51.364 52.037 0.038 0.000 0.764 342 A CB 1.109 20.122 19.000 0.023 0.000 1.174 342 A HN 0.961 nan 8.150 nan 0.000 0.467 343 V N 2.453 122.408 119.914 0.068 0.000 2.656 343 V HA 0.445 4.563 4.120 -0.002 0.000 0.307 343 V C -1.319 174.870 176.094 0.159 0.000 1.051 343 V CA -0.595 61.758 62.300 0.088 0.000 0.893 343 V CB 1.883 33.740 31.823 0.056 0.000 0.999 343 V HN 0.792 nan 8.190 nan 0.000 0.426 344 Y N 5.625 125.922 120.300 -0.004 0.000 2.328 344 Y HA 0.702 5.251 4.550 -0.002 0.000 0.336 344 Y C -0.085 175.811 175.900 -0.007 0.000 0.960 344 Y CA -1.040 57.057 58.100 -0.006 0.000 1.134 344 Y CB 1.225 39.681 38.460 -0.007 0.000 1.166 344 Y HN 0.764 nan 8.280 nan 0.000 0.464 345 K N 3.252 123.470 120.400 -0.304 0.000 2.499 345 K HA 0.813 5.132 4.320 -0.002 0.000 0.277 345 K C -2.173 174.222 176.600 -0.343 0.000 1.025 345 K CA -1.079 55.044 56.287 -0.274 0.000 0.900 345 K CB 1.673 34.103 32.500 -0.117 0.000 1.494 345 K HN 0.286 nan 8.250 nan 0.000 0.442 346 V N 1.597 121.372 119.914 -0.231 0.000 2.483 346 V HA 0.459 4.578 4.120 -0.002 0.000 0.295 346 V C -0.152 175.872 176.094 -0.116 0.000 1.035 346 V CA -0.308 61.880 62.300 -0.187 0.000 0.896 346 V CB 1.040 32.771 31.823 -0.153 0.000 0.986 346 V HN 0.795 nan 8.190 nan 0.000 0.447 347 V N 0.000 119.855 119.914 -0.098 0.000 2.409 347 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 347 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 347 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 347 V HN 0.000 nan 8.190 nan 0.000 0.556