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 2vhc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLGPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.176 176.300 -0.207 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 1 M CB 0.000 32.463 32.600 -0.229 0.000 1.302 2 I N -0.760 119.669 120.570 -0.235 0.000 2.612 2 I HA 0.609 4.780 4.170 0.000 0.000 0.295 2 I C -1.046 174.816 176.117 -0.426 0.000 1.011 2 I CA -0.237 60.949 61.300 -0.189 0.000 1.326 2 I CB 1.019 38.965 38.000 -0.092 0.000 1.427 2 I HN 0.572 nan 8.210 nan 0.000 0.537 3 H N 5.702 124.715 119.070 -0.094 0.000 2.717 3 H HA 0.539 5.096 4.556 0.001 0.000 0.366 3 H C -1.000 174.043 175.328 -0.475 0.000 1.132 3 H CA -0.645 55.238 56.048 -0.274 0.000 1.180 3 H CB 2.465 32.058 29.762 -0.282 0.000 1.678 3 H HN 0.529 nan 8.280 nan 0.000 0.537 4 L N 3.257 124.236 121.223 -0.406 0.000 2.295 4 L HA 0.394 4.734 4.340 0.000 0.000 0.285 4 L C -1.008 175.571 176.870 -0.484 0.000 1.035 4 L CA -0.727 53.918 54.840 -0.324 0.000 0.806 4 L CB 0.638 42.612 42.059 -0.140 0.000 1.214 4 L HN 0.438 nan 8.230 nan 0.000 0.426 5 Y N 0.208 120.561 120.300 0.089 0.000 2.512 5 Y HA 0.432 4.982 4.550 0.001 0.000 0.348 5 Y C -0.229 175.706 175.900 0.059 0.000 0.990 5 Y CA -1.376 56.785 58.100 0.102 0.000 1.033 5 Y CB 1.734 40.293 38.460 0.165 0.000 1.259 5 Y HN 0.623 nan 8.280 nan 0.000 0.461 6 D N -0.031 120.509 120.400 0.234 0.000 2.592 6 D HA 0.575 5.215 4.640 0.000 0.000 0.259 6 D C 0.939 177.341 176.300 0.169 0.000 1.144 6 D CA -0.488 53.600 54.000 0.146 0.000 1.080 6 D CB 0.731 41.587 40.800 0.093 0.000 1.225 6 D HN 0.559 nan 8.370 nan 0.000 0.619 7 A N 0.017 122.901 122.820 0.107 0.000 1.892 7 A HA -0.269 4.051 4.320 0.000 0.000 0.218 7 A C 1.901 179.575 177.584 0.150 0.000 1.188 7 A CA 2.037 54.143 52.037 0.116 0.000 0.631 7 A CB -0.848 18.191 19.000 0.066 0.000 0.822 7 A HN 0.585 nan 8.150 nan 0.000 0.447 8 K N -0.092 120.377 120.400 0.114 0.000 2.031 8 K HA -0.097 4.223 4.320 0.000 0.000 0.205 8 K C 2.465 179.129 176.600 0.107 0.000 1.049 8 K CA 1.591 57.932 56.287 0.090 0.000 0.939 8 K CB -0.205 32.334 32.500 0.066 0.000 0.717 8 K HN 0.665 nan 8.250 nan 0.000 0.438 9 S N 0.504 116.299 115.700 0.157 0.000 2.428 9 S HA -0.127 4.343 4.470 0.000 0.000 0.230 9 S C 1.890 176.612 174.600 0.203 0.000 1.014 9 S CA 0.548 58.862 58.200 0.190 0.000 0.957 9 S CB -0.477 62.871 63.200 0.247 0.000 0.784 9 S HN 0.275 nan 8.310 nan 0.000 0.499 10 F N 3.126 123.099 119.950 0.039 0.000 2.102 10 F HA 0.117 4.645 4.527 0.000 0.000 0.298 10 F C 2.550 178.272 175.800 -0.130 0.000 1.105 10 F CA 0.823 58.719 58.000 -0.172 0.000 1.239 10 F CB -0.944 37.957 39.000 -0.165 0.000 0.991 10 F HN 0.275 nan 8.300 nan 0.000 0.474 11 A N 0.229 123.016 122.820 -0.054 0.000 1.940 11 A HA -0.223 4.097 4.320 0.000 0.000 0.219 11 A C 2.252 179.732 177.584 -0.174 0.000 1.176 11 A CA 1.933 53.885 52.037 -0.141 0.000 0.631 11 A CB -0.699 18.293 19.000 -0.012 0.000 0.814 11 A HN 0.474 nan 8.150 nan 0.000 0.446 12 K N -0.967 119.374 120.400 -0.100 0.000 2.057 12 K HA -0.097 4.223 4.320 0.000 0.000 0.207 12 K C 1.938 178.461 176.600 -0.128 0.000 1.049 12 K CA 1.322 57.562 56.287 -0.079 0.000 0.931 12 K CB -0.373 32.118 32.500 -0.014 0.000 0.714 12 K HN 0.406 nan 8.250 nan 0.000 0.440 13 L N 1.515 122.622 121.223 -0.193 0.000 2.012 13 L HA -0.188 4.152 4.340 0.000 0.000 0.210 13 L C 2.155 178.838 176.870 -0.311 0.000 1.073 13 L CA 1.719 56.408 54.840 -0.251 0.000 0.748 13 L CB -0.249 41.596 42.059 -0.357 0.000 0.891 13 L HN 0.039 nan 8.230 nan 0.000 0.431 14 R N -0.104 120.110 120.500 -0.477 0.000 2.096 14 R HA -0.060 4.280 4.340 0.000 0.000 0.235 14 R C 2.215 178.417 176.300 -0.162 0.000 1.127 14 R CA 1.307 57.184 56.100 -0.371 0.000 0.968 14 R CB -1.199 28.800 30.300 -0.502 0.000 0.861 14 R HN 0.573 nan 8.270 nan 0.000 0.440 15 A N 1.206 123.934 122.820 -0.154 0.000 1.883 15 A HA -0.132 4.188 4.320 0.000 0.000 0.217 15 A C 2.403 179.985 177.584 -0.004 0.000 1.186 15 A CA 2.049 54.043 52.037 -0.071 0.000 0.624 15 A CB -0.651 18.301 19.000 -0.080 0.000 0.822 15 A HN 0.358 nan 8.150 nan 0.000 0.444 16 A N -0.931 121.858 122.820 -0.050 0.000 1.933 16 A HA -0.196 4.125 4.320 0.000 0.000 0.218 16 A C 2.125 179.681 177.584 -0.047 0.000 1.175 16 A CA 1.709 53.719 52.037 -0.045 0.000 0.628 16 A CB -0.527 18.430 19.000 -0.071 0.000 0.814 16 A HN 0.670 nan 8.150 nan 0.000 0.444 17 Q N -2.169 117.595 119.800 -0.060 0.000 2.083 17 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 17 Q C 1.985 178.011 176.000 0.043 0.000 0.969 17 Q CA 1.586 57.356 55.803 -0.056 0.000 0.838 17 Q CB -0.344 28.342 28.738 -0.087 0.000 0.900 17 Q HN 0.806 nan 8.270 nan 0.000 0.436 18 Y N 1.032 121.326 120.300 -0.009 0.000 2.128 18 Y HA -0.312 4.239 4.550 0.000 0.000 0.284 18 Y C 2.262 178.269 175.900 0.178 0.000 1.154 18 Y CA 1.585 59.759 58.100 0.124 0.000 1.149 18 Y CB -0.287 38.208 38.460 0.059 0.000 0.976 18 Y HN 0.121 nan 8.280 nan 0.000 0.505 19 A N 0.181 123.141 122.820 0.233 0.000 1.933 19 A HA -0.148 4.172 4.320 0.000 0.000 0.218 19 A C 2.395 179.994 177.584 0.025 0.000 1.175 19 A CA 1.764 53.881 52.037 0.133 0.000 0.628 19 A CB -1.490 17.561 19.000 0.085 0.000 0.814 19 A HN 0.591 nan 8.150 nan 0.000 0.444 20 A N -1.509 121.297 122.820 -0.023 0.000 1.978 20 A HA -0.078 4.242 4.320 0.000 0.000 0.220 20 A C 2.014 179.555 177.584 -0.071 0.000 1.170 20 A CA 1.780 53.761 52.037 -0.093 0.000 0.636 20 A CB -0.573 18.306 19.000 -0.201 0.000 0.810 20 A HN 0.681 nan 8.150 nan 0.000 0.448 21 F N -1.014 118.808 119.950 -0.215 0.000 2.188 21 F HA 0.049 4.576 4.527 0.000 0.000 0.289 21 F C 2.457 178.049 175.800 -0.347 0.000 1.082 21 F CA 1.597 59.401 58.000 -0.327 0.000 1.282 21 F CB -0.119 38.570 39.000 -0.519 0.000 1.060 21 F HN 0.306 nan 8.300 nan 0.000 0.493 22 H N -1.300 117.653 119.070 -0.196 0.000 2.497 22 H HA 0.087 4.643 4.556 0.000 0.000 0.282 22 H C 1.778 177.012 175.328 -0.157 0.000 1.003 22 H CA 1.848 57.754 56.048 -0.236 0.000 1.307 22 H CB -0.084 29.500 29.762 -0.296 0.000 1.437 22 H HN 0.378 nan 8.280 nan 0.000 0.544 23 T N -2.902 111.661 114.554 0.014 0.000 2.966 23 T HA 0.060 4.410 4.350 0.000 0.000 0.254 23 T C 0.443 175.136 174.700 -0.011 0.000 0.961 23 T CA -0.410 61.700 62.100 0.016 0.000 0.915 23 T CB 0.393 69.300 68.868 0.065 0.000 1.186 23 T HN -0.134 nan 8.240 nan 0.000 0.505 24 D N 2.792 123.179 120.400 -0.023 0.000 2.419 24 D HA 0.488 5.128 4.640 0.000 0.000 0.236 24 D C 0.400 176.690 176.300 -0.018 0.000 1.165 24 D CA 0.284 54.280 54.000 -0.007 0.000 0.882 24 D CB 0.678 41.483 40.800 0.007 0.000 1.201 24 D HN 0.591 nan 8.370 nan 0.000 0.443 25 A N 2.939 125.765 122.820 0.011 0.000 2.488 25 A HA 0.328 4.648 4.320 0.000 0.000 0.249 25 A C -2.121 175.472 177.584 0.016 0.000 1.083 25 A CA -0.976 51.067 52.037 0.010 0.000 0.768 25 A CB -0.192 18.824 19.000 0.025 0.000 1.017 25 A HN 0.322 nan 8.150 nan 0.000 0.496 26 P HA 0.223 nan 4.420 nan 0.000 0.265 26 P C 1.072 178.402 177.300 0.050 0.000 1.193 26 P CA 1.868 64.973 63.100 0.007 0.000 0.765 26 P CB 0.616 32.315 31.700 -0.002 0.000 0.823 27 G N 2.410 111.258 108.800 0.081 0.000 2.179 27 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 27 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 27 G C 1.263 176.274 174.900 0.185 0.000 0.977 27 G CA 0.659 45.831 45.100 0.120 0.000 0.641 27 G HN 0.578 nan 8.290 nan 0.000 0.533 28 S N -1.251 114.550 115.700 0.167 0.000 2.371 28 S HA -0.072 4.398 4.470 0.000 0.000 0.224 28 S C 1.890 176.629 174.600 0.232 0.000 1.029 28 S CA 1.365 59.665 58.200 0.167 0.000 0.978 28 S CB -0.594 62.684 63.200 0.131 0.000 0.833 28 S HN 0.725 nan 8.310 nan 0.000 0.466 29 W N 1.291 122.647 121.300 0.094 0.000 2.358 29 W HA -0.178 4.482 4.660 0.000 0.000 0.303 29 W C 1.929 178.527 176.519 0.131 0.000 1.208 29 W CA 1.129 58.542 57.345 0.112 0.000 1.274 29 W CB -0.459 29.053 29.460 0.086 0.000 1.138 29 W HN 0.378 nan 8.180 nan 0.000 0.515 30 F N 2.269 122.259 119.950 0.065 0.000 2.120 30 F HA -0.290 4.237 4.527 0.000 0.000 0.300 30 F C 1.987 177.702 175.800 -0.141 0.000 1.095 30 F CA 2.488 60.452 58.000 -0.060 0.000 1.249 30 F CB -0.695 38.311 39.000 0.011 0.000 0.995 30 F HN -0.230 nan 8.300 nan 0.000 0.480 31 D N -1.356 119.041 120.400 -0.005 0.000 2.144 31 D HA -0.203 4.437 4.640 0.000 0.000 0.200 31 D C 2.258 178.419 176.300 -0.231 0.000 0.978 31 D CA 1.418 55.350 54.000 -0.112 0.000 0.833 31 D CB -0.757 40.052 40.800 0.016 0.000 0.961 31 D HN 0.500 nan 8.370 nan 0.000 0.470 32 H N 0.678 119.546 119.070 -0.337 0.000 2.293 32 H HA -0.127 4.429 4.556 0.000 0.000 0.300 32 H C 1.879 176.865 175.328 -0.570 0.000 1.082 32 H CA 2.405 58.182 56.048 -0.451 0.000 1.308 32 H CB 0.181 29.595 29.762 -0.580 0.000 1.375 32 H HN 0.199 nan 8.280 nan 0.000 0.495 33 T N -1.813 112.163 114.554 -0.963 0.000 2.915 33 T HA -0.047 4.303 4.350 0.000 0.000 0.269 33 T C 2.281 176.545 174.700 -0.727 0.000 1.071 33 T CA 1.148 62.686 62.100 -0.937 0.000 1.132 33 T CB -0.444 67.915 68.868 -0.848 0.000 0.878 33 T HN 0.184 nan 8.240 nan 0.000 0.479 34 S N 1.424 116.696 115.700 -0.714 0.000 2.368 34 S HA 0.042 4.512 4.470 0.000 0.000 0.225 34 S C 2.382 176.733 174.600 -0.415 0.000 1.030 34 S CA 1.158 59.009 58.200 -0.582 0.000 0.999 34 S CB -1.054 61.794 63.200 -0.587 0.000 0.844 34 S HN 0.786 nan 8.310 nan 0.000 0.459 35 G N 1.085 109.638 108.800 -0.412 0.000 2.408 35 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 35 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 35 G C 1.420 176.127 174.900 -0.322 0.000 1.150 35 G CA 0.911 45.823 45.100 -0.313 0.000 0.776 35 G HN 0.436 nan 8.290 nan 0.000 0.542 36 V N 0.768 120.407 119.914 -0.458 0.000 2.427 36 V HA -0.081 4.039 4.120 0.000 0.000 0.248 36 V C 2.857 178.788 176.094 -0.272 0.000 1.051 36 V CA 1.257 63.331 62.300 -0.376 0.000 1.048 36 V CB -0.351 31.180 31.823 -0.487 0.000 0.666 36 V HN 0.321 nan 8.190 nan 0.000 0.456 37 L N -0.527 120.515 121.223 -0.301 0.000 2.072 37 L HA -0.149 4.192 4.340 0.000 0.000 0.205 37 L C 2.558 179.337 176.870 -0.152 0.000 1.079 37 L CA 1.472 56.186 54.840 -0.210 0.000 0.752 37 L CB -0.517 41.404 42.059 -0.229 0.000 0.906 37 L HN 0.296 nan 8.230 nan 0.000 0.436 38 E N -0.049 120.049 120.200 -0.171 0.000 2.097 38 E HA -0.259 4.091 4.350 0.000 0.000 0.196 38 E C 2.085 178.625 176.600 -0.099 0.000 1.000 38 E CA 1.834 58.157 56.400 -0.127 0.000 0.804 38 E CB -0.028 29.590 29.700 -0.136 0.000 0.740 38 E HN 0.426 nan 8.360 nan 0.000 0.454 39 S N -0.056 115.578 115.700 -0.111 0.000 2.593 39 S HA 0.035 4.505 4.470 0.000 0.000 0.217 39 S C 0.777 175.340 174.600 -0.063 0.000 0.966 39 S CA -0.047 58.103 58.200 -0.082 0.000 0.914 39 S CB -0.469 62.678 63.200 -0.088 0.000 0.776 39 S HN 0.148 nan 8.310 nan 0.000 0.523 40 V N 0.847 120.723 119.914 -0.064 0.000 2.963 40 V HA 0.356 4.476 4.120 0.000 0.000 0.306 40 V C 0.252 176.334 176.094 -0.021 0.000 1.077 40 V CA -0.963 61.315 62.300 -0.038 0.000 1.124 40 V CB 0.372 32.175 31.823 -0.033 0.000 0.987 40 V HN 0.588 nan 8.190 nan 0.000 0.487 41 E N 1.834 122.032 120.200 -0.003 0.000 2.383 41 E HA 0.130 4.480 4.350 0.000 0.000 0.264 41 E C -0.714 175.895 176.600 0.015 0.000 1.050 41 E CA -0.618 55.786 56.400 0.008 0.000 0.896 41 E CB 0.706 30.419 29.700 0.020 0.000 0.982 41 E HN 0.799 nan 8.360 nan 0.000 0.424 42 D N 1.885 122.293 120.400 0.014 0.000 2.443 42 D HA 0.218 4.858 4.640 0.000 0.000 0.239 42 D C 1.032 177.355 176.300 0.039 0.000 1.136 42 D CA 1.793 55.803 54.000 0.016 0.000 0.879 42 D CB 0.815 41.621 40.800 0.011 0.000 1.195 42 D HN 0.790 nan 8.370 nan 0.000 0.443 43 G N 1.656 110.476 108.800 0.034 0.000 2.199 43 G HA2 -0.306 3.655 3.960 0.000 0.000 0.254 43 G HA3 -0.306 3.655 3.960 0.000 0.000 0.254 43 G C 0.600 175.524 174.900 0.040 0.000 0.982 43 G CA 0.364 45.500 45.100 0.059 0.000 0.632 43 G HN 0.610 nan 8.290 nan 0.000 0.529 44 T N 3.874 118.440 114.554 0.019 0.000 2.829 44 T HA 0.413 4.763 4.350 0.000 0.000 0.293 44 T C -1.989 172.626 174.700 -0.142 0.000 0.970 44 T CA 0.037 62.113 62.100 -0.039 0.000 1.168 44 T CB 1.128 69.995 68.868 -0.002 0.000 0.911 44 T HN 0.177 nan 8.240 nan 0.000 0.535 45 P HA 0.070 nan 4.420 nan 0.000 0.264 45 P C 0.820 178.056 177.300 -0.107 0.000 1.193 45 P CA -0.169 62.767 63.100 -0.273 0.000 0.763 45 P CB 0.550 31.973 31.700 -0.462 0.000 0.810 46 V N 1.733 121.639 119.914 -0.014 0.000 3.484 46 V HA 0.396 4.517 4.120 0.000 0.000 0.252 46 V C 0.128 176.316 176.094 0.157 0.000 1.282 46 V CA 0.430 62.799 62.300 0.115 0.000 1.104 46 V CB -0.032 31.898 31.823 0.179 0.000 0.868 46 V HN 0.292 nan 8.190 nan 0.000 0.457 47 L N 1.264 122.489 121.223 0.004 0.000 2.493 47 L HA 0.926 5.266 4.340 0.000 0.000 0.265 47 L C -0.728 176.079 176.870 -0.106 0.000 0.954 47 L CA -0.232 54.497 54.840 -0.185 0.000 0.844 47 L CB 1.727 43.526 42.059 -0.432 0.000 1.302 47 L HN 0.312 nan 8.230 nan 0.000 0.405 48 A N 5.529 128.243 122.820 -0.177 0.000 2.355 48 A HA 0.877 5.198 4.320 0.000 0.000 0.317 48 A C -1.368 176.156 177.584 -0.099 0.000 1.094 48 A CA -0.472 51.500 52.037 -0.109 0.000 0.764 48 A CB 1.249 20.163 19.000 -0.143 0.000 1.230 48 A HN 0.828 nan 8.150 nan 0.000 0.448 49 I N 1.335 121.891 120.570 -0.023 0.000 2.722 49 I HA 0.615 4.786 4.170 0.000 0.000 0.295 49 I C 0.434 176.579 176.117 0.046 0.000 1.161 49 I CA -0.637 60.650 61.300 -0.023 0.000 1.032 49 I CB 2.007 39.964 38.000 -0.071 0.000 1.244 49 I HN 0.797 nan 8.210 nan 0.000 0.421 50 G N 6.252 115.099 108.800 0.078 0.000 2.378 50 G HA2 0.456 4.416 3.960 0.000 0.000 0.255 50 G HA3 0.456 4.416 3.960 0.000 0.000 0.255 50 G C -0.098 174.946 174.900 0.240 0.000 1.270 50 G CA -0.266 44.927 45.100 0.155 0.000 0.876 50 G HN 0.608 nan 8.290 nan 0.000 0.521 51 V N 1.035 121.106 119.914 0.260 0.000 3.295 51 V HA 0.431 4.551 4.120 0.000 0.000 0.308 51 V C 1.495 177.801 176.094 0.353 0.000 1.068 51 V CA -0.295 62.213 62.300 0.347 0.000 1.062 51 V CB 1.331 33.342 31.823 0.313 0.000 1.162 51 V HN 0.837 nan 8.190 nan 0.000 0.456 52 E N 1.049 121.474 120.200 0.376 0.000 2.086 52 E HA -0.240 4.110 4.350 0.000 0.000 0.200 52 E C 2.090 178.716 176.600 0.042 0.000 1.012 52 E CA 2.183 58.650 56.400 0.111 0.000 0.812 52 E CB -0.201 29.583 29.700 0.141 0.000 0.743 52 E HN 1.034 nan 8.360 nan 0.000 0.453 53 S N -1.350 114.396 115.700 0.076 0.000 2.469 53 S HA -0.031 4.440 4.470 0.000 0.000 0.238 53 S C 1.658 176.271 174.600 0.021 0.000 0.998 53 S CA 0.999 59.212 58.200 0.022 0.000 0.957 53 S CB 0.038 63.229 63.200 -0.016 0.000 0.764 53 S HN 0.572 nan 8.310 nan 0.000 0.514 54 G N 0.531 109.371 108.800 0.066 0.000 2.176 54 G HA2 -0.192 3.768 3.960 0.000 0.000 0.232 54 G HA3 -0.192 3.768 3.960 0.000 0.000 0.232 54 G C -0.319 174.626 174.900 0.076 0.000 0.986 54 G CA 0.072 45.218 45.100 0.076 0.000 0.643 54 G HN 0.566 nan 8.290 nan 0.000 0.522 55 D N 0.683 121.121 120.400 0.062 0.000 2.371 55 D HA 0.641 5.282 4.640 0.000 0.000 0.242 55 D C 0.691 177.102 176.300 0.186 0.000 1.218 55 D CA 0.916 54.967 54.000 0.084 0.000 0.945 55 D CB 1.071 41.847 40.800 -0.039 0.000 1.137 55 D HN 0.837 nan 8.370 nan 0.000 0.464 56 A N 0.342 123.288 122.820 0.210 0.000 2.350 56 A HA 0.677 4.997 4.320 0.000 0.000 0.324 56 A C -0.211 177.445 177.584 0.119 0.000 1.118 56 A CA -0.776 51.348 52.037 0.145 0.000 0.783 56 A CB 0.580 19.620 19.000 0.067 0.000 1.236 56 A HN 0.536 nan 8.150 nan 0.000 0.457 57 I N -0.456 120.111 120.570 -0.006 0.000 2.607 57 I HA 0.861 5.031 4.170 0.000 0.000 0.305 57 I C -0.884 175.070 176.117 -0.272 0.000 0.995 57 I CA -1.037 60.128 61.300 -0.226 0.000 1.148 57 I CB 1.873 39.673 38.000 -0.332 0.000 1.323 57 I HN 0.243 nan 8.210 nan 0.000 0.461 58 V N 4.267 123.904 119.914 -0.461 0.000 2.735 58 V HA 0.549 4.670 4.120 0.000 0.000 0.310 58 V C -0.757 174.981 176.094 -0.594 0.000 1.061 58 V CA -0.363 61.719 62.300 -0.363 0.000 0.913 58 V CB 1.719 33.389 31.823 -0.254 0.000 1.005 58 V HN 0.591 nan 8.190 nan 0.000 0.428 59 F N 1.912 121.766 119.950 -0.160 0.000 2.577 59 F HA 0.617 5.144 4.527 0.000 0.000 0.318 59 F C 0.179 175.910 175.800 -0.115 0.000 1.065 59 F CA -0.861 57.061 58.000 -0.131 0.000 0.929 59 F CB 1.707 40.630 39.000 -0.128 0.000 1.237 59 F HN 0.685 nan 8.300 nan 0.000 0.468 60 D N 0.198 120.658 120.400 0.099 0.000 2.506 60 D HA 0.184 4.824 4.640 0.000 0.000 0.272 60 D C 0.756 177.097 176.300 0.067 0.000 1.214 60 D CA -0.686 53.338 54.000 0.040 0.000 1.067 60 D CB 0.514 41.315 40.800 0.001 0.000 1.117 60 D HN 0.634 nan 8.370 nan 0.000 0.578 61 K N -0.537 119.882 120.400 0.031 0.000 2.280 61 K HA -0.136 4.184 4.320 0.000 0.000 0.202 61 K C 0.255 176.855 176.600 0.000 0.000 1.047 61 K CA 1.221 57.517 56.287 0.015 0.000 0.942 61 K CB -0.628 31.860 32.500 -0.019 0.000 0.739 61 K HN 0.325 nan 8.250 nan 0.000 0.457 62 N N 0.716 119.421 118.700 0.009 0.000 2.279 62 N HA 0.250 4.990 4.740 0.000 0.000 0.226 62 N C -0.610 174.911 175.510 0.018 0.000 1.126 62 N CA 0.377 53.427 53.050 -0.000 0.000 0.846 62 N CB 1.155 39.641 38.487 -0.002 0.000 1.050 62 N HN 0.350 nan 8.380 nan 0.000 0.502 63 A N 0.098 122.940 122.820 0.037 0.000 2.822 63 A HA -0.227 4.093 4.320 0.000 0.000 0.287 63 A C -0.062 177.631 177.584 0.182 0.000 1.479 63 A CA 0.851 52.911 52.037 0.039 0.000 0.779 63 A CB -1.337 17.616 19.000 -0.078 0.000 1.022 63 A HN 0.317 nan 8.150 nan 0.000 0.532 64 Q N 0.111 120.023 119.800 0.187 0.000 2.282 64 Q HA 0.401 4.741 4.340 0.000 0.000 0.260 64 Q C 0.372 176.424 176.000 0.088 0.000 0.964 64 Q CA -0.733 55.155 55.803 0.143 0.000 0.880 64 Q CB 1.127 29.894 28.738 0.048 0.000 1.286 64 Q HN 0.550 nan 8.270 nan 0.000 0.445 65 R N 1.699 122.157 120.500 -0.070 0.000 2.698 65 R HA 0.214 4.555 4.340 0.000 0.000 0.266 65 R C -0.003 176.153 176.300 -0.240 0.000 1.026 65 R CA 0.218 56.091 56.100 -0.378 0.000 1.102 65 R CB 0.108 30.176 30.300 -0.386 0.000 0.978 65 R HN 0.521 nan 8.270 nan 0.000 0.436 66 I N 2.454 122.849 120.570 -0.291 0.000 2.362 66 I HA 0.066 4.236 4.170 0.000 0.000 0.289 66 I C 1.413 177.416 176.117 -0.189 0.000 0.994 66 I CA -0.358 60.833 61.300 -0.182 0.000 1.158 66 I CB 1.801 39.697 38.000 -0.174 0.000 1.315 66 I HN 0.406 nan 8.210 nan 0.000 0.451 67 V N 2.587 122.427 119.914 -0.122 0.000 3.431 67 V HA 0.560 4.680 4.120 0.000 0.000 0.253 67 V C 0.678 176.747 176.094 -0.042 0.000 1.184 67 V CA 0.254 62.486 62.300 -0.114 0.000 1.104 67 V CB 0.121 31.881 31.823 -0.104 0.000 0.799 67 V HN 0.665 nan 8.190 nan 0.000 0.462 68 A N -0.480 122.343 122.820 0.004 0.000 2.427 68 A HA 0.796 5.117 4.320 0.000 0.000 0.298 68 A C -1.705 175.960 177.584 0.134 0.000 1.036 68 A CA -0.467 51.599 52.037 0.050 0.000 0.701 68 A CB 1.569 20.584 19.000 0.025 0.000 1.250 68 A HN 0.558 nan 8.150 nan 0.000 0.412 69 Y N 1.875 122.160 120.300 -0.026 0.000 2.323 69 Y HA 0.426 4.976 4.550 0.000 0.000 0.322 69 Y C -0.378 175.515 175.900 -0.011 0.000 1.133 69 Y CA -0.486 57.601 58.100 -0.021 0.000 1.093 69 Y CB 1.470 39.913 38.460 -0.027 0.000 1.203 69 Y HN 0.697 nan 8.280 nan 0.000 0.427 70 K N 4.246 124.421 120.400 -0.375 0.000 2.401 70 K HA 0.015 4.335 4.320 0.000 0.000 0.278 70 K C -0.104 176.293 176.600 -0.339 0.000 1.018 70 K CA -0.183 55.935 56.287 -0.282 0.000 0.981 70 K CB 0.605 32.959 32.500 -0.243 0.000 0.933 70 K HN 0.682 nan 8.250 nan 0.000 0.477 71 E N 3.380 123.508 120.200 -0.119 0.000 2.729 71 E HA -0.173 4.177 4.350 0.000 0.000 0.246 71 E C -0.855 175.708 176.600 -0.062 0.000 0.984 71 E CA 0.660 57.040 56.400 -0.034 0.000 0.951 71 E CB 0.424 30.123 29.700 -0.001 0.000 0.914 71 E HN 0.292 nan 8.360 nan 0.000 0.509 72 K N 3.124 123.539 120.400 0.025 0.000 2.426 72 K HA 0.302 4.622 4.320 0.000 0.000 0.254 72 K C -1.403 175.255 176.600 0.096 0.000 0.936 72 K CA -0.670 55.645 56.287 0.048 0.000 0.801 72 K CB 1.727 34.276 32.500 0.081 0.000 1.139 72 K HN 0.375 nan 8.250 nan 0.000 0.424 73 S N 1.816 117.553 115.700 0.062 0.000 2.549 73 S HA 0.583 5.053 4.470 0.000 0.000 0.297 73 S C -1.128 173.508 174.600 0.060 0.000 1.115 73 S CA -0.700 57.538 58.200 0.064 0.000 1.059 73 S CB 1.676 64.903 63.200 0.045 0.000 1.046 73 S HN 0.358 nan 8.310 nan 0.000 0.506 74 V N 2.828 122.780 119.914 0.064 0.000 2.709 74 V HA 0.475 4.595 4.120 0.000 0.000 0.308 74 V C -0.384 175.739 176.094 0.048 0.000 1.062 74 V CA -0.916 61.418 62.300 0.057 0.000 0.901 74 V CB 2.033 33.896 31.823 0.067 0.000 1.003 74 V HN 0.785 nan 8.190 nan 0.000 0.425 75 K N 3.265 123.687 120.400 0.037 0.000 2.263 75 K HA 0.762 5.083 4.320 0.000 0.000 0.272 75 K C 0.145 176.760 176.600 0.026 0.000 1.033 75 K CA -0.228 56.076 56.287 0.028 0.000 0.884 75 K CB 1.293 33.805 32.500 0.020 0.000 1.107 75 K HN 0.907 nan 8.250 nan 0.000 0.460 76 A N 2.736 125.568 122.820 0.022 0.000 2.310 76 A HA 0.056 4.377 4.320 0.000 0.000 0.260 76 A C 1.081 178.667 177.584 0.004 0.000 1.112 76 A CA -0.212 51.835 52.037 0.016 0.000 0.804 76 A CB 0.327 19.331 19.000 0.006 0.000 1.081 76 A HN 0.969 nan 8.150 nan 0.000 0.499 77 E N 0.216 120.416 120.200 0.001 0.000 2.077 77 E HA -0.200 4.151 4.350 0.000 0.000 0.193 77 E C 0.811 177.394 176.600 -0.028 0.000 0.989 77 E CA 1.646 58.043 56.400 -0.005 0.000 0.800 77 E CB -0.220 29.485 29.700 0.008 0.000 0.746 77 E HN 0.765 nan 8.360 nan 0.000 0.452 78 D N -1.202 119.163 120.400 -0.058 0.000 2.338 78 D HA 0.021 4.661 4.640 0.000 0.000 0.239 78 D C 1.242 177.513 176.300 -0.048 0.000 1.095 78 D CA 0.907 54.861 54.000 -0.076 0.000 0.888 78 D CB -0.154 40.564 40.800 -0.136 0.000 0.899 78 D HN 0.329 nan 8.370 nan 0.000 0.525 79 G N 0.393 109.176 108.800 -0.028 0.000 2.225 79 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 79 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 79 G C 0.441 175.334 174.900 -0.012 0.000 0.988 79 G CA 0.395 45.485 45.100 -0.016 0.000 0.625 79 G HN 0.822 nan 8.290 nan 0.000 0.527 80 S N -0.338 115.351 115.700 -0.019 0.000 2.562 80 S HA 0.576 5.046 4.470 0.000 0.000 0.281 80 S C 0.144 174.748 174.600 0.007 0.000 1.333 80 S CA 0.009 58.203 58.200 -0.010 0.000 1.052 80 S CB 2.339 65.526 63.200 -0.022 0.000 0.884 80 S HN 1.091 nan 8.310 nan 0.000 0.506 81 V N 2.453 122.377 119.914 0.017 0.000 2.459 81 V HA 0.588 4.709 4.120 0.000 0.000 0.295 81 V C 0.247 176.370 176.094 0.049 0.000 1.029 81 V CA -0.653 61.666 62.300 0.032 0.000 0.874 81 V CB 1.654 33.494 31.823 0.030 0.000 0.985 81 V HN 1.012 nan 8.190 nan 0.000 0.438 82 S N 4.082 119.823 115.700 0.068 0.000 2.451 82 S HA 0.757 5.227 4.470 0.000 0.000 0.301 82 S C -0.813 173.849 174.600 0.104 0.000 1.116 82 S CA -0.458 57.805 58.200 0.105 0.000 1.093 82 S CB 1.286 64.567 63.200 0.135 0.000 1.017 82 S HN 0.492 nan 8.310 nan 0.000 0.482 83 V N 5.151 125.132 119.914 0.112 0.000 2.540 83 V HA 0.627 4.747 4.120 0.000 0.000 0.302 83 V C -0.717 175.442 176.094 0.109 0.000 1.035 83 V CA -0.701 61.660 62.300 0.101 0.000 0.873 83 V CB 1.801 33.672 31.823 0.081 0.000 0.992 83 V HN 0.723 nan 8.190 nan 0.000 0.428 84 V N 4.400 124.394 119.914 0.134 0.000 2.483 84 V HA 0.578 4.698 4.120 0.000 0.000 0.297 84 V C -0.478 175.763 176.094 0.245 0.000 1.027 84 V CA -0.423 61.960 62.300 0.137 0.000 0.855 84 V CB 1.606 33.472 31.823 0.072 0.000 0.995 84 V HN 0.950 nan 8.190 nan 0.000 0.424 85 Q N 3.204 123.112 119.800 0.180 0.000 2.331 85 Q HA 0.759 5.099 4.340 0.000 0.000 0.272 85 Q C -2.158 173.930 176.000 0.147 0.000 1.062 85 Q CA -0.474 55.450 55.803 0.201 0.000 0.806 85 Q CB 2.876 31.678 28.738 0.107 0.000 1.312 85 Q HN 0.577 nan 8.270 nan 0.000 0.431 86 V N 3.004 123.021 119.914 0.172 0.000 2.588 86 V HA 0.548 4.668 4.120 0.000 0.000 0.304 86 V C -0.774 175.370 176.094 0.083 0.000 1.042 86 V CA -0.631 61.725 62.300 0.095 0.000 0.877 86 V CB 1.768 33.619 31.823 0.047 0.000 0.996 86 V HN 0.795 nan 8.190 nan 0.000 0.425 87 E N 3.745 123.991 120.200 0.076 0.000 2.290 87 E HA 0.359 4.709 4.350 0.000 0.000 0.274 87 E C -0.586 176.071 176.600 0.095 0.000 0.889 87 E CA -0.654 55.788 56.400 0.071 0.000 0.760 87 E CB 1.283 31.024 29.700 0.067 0.000 1.206 87 E HN 0.700 nan 8.360 nan 0.000 0.419 88 N N 2.833 121.572 118.700 0.066 0.000 2.727 88 N HA -0.242 4.499 4.740 0.000 0.000 0.249 88 N C 0.635 176.179 175.510 0.056 0.000 1.048 88 N CA 1.620 54.718 53.050 0.081 0.000 0.714 88 N CB -1.460 37.105 38.487 0.131 0.000 0.959 88 N HN 0.978 nan 8.380 nan 0.000 0.544 89 G N -2.336 106.420 108.800 -0.073 0.000 2.179 89 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 89 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 89 G C -0.063 174.537 174.900 -0.499 0.000 0.977 89 G CA 0.522 45.439 45.100 -0.306 0.000 0.641 89 G HN 0.425 nan 8.290 nan 0.000 0.533 90 F N 0.003 119.924 119.950 -0.048 0.000 2.520 90 F HA 0.654 5.181 4.527 0.000 0.000 0.322 90 F C 0.666 176.445 175.800 -0.035 0.000 1.103 90 F CA -1.054 56.919 58.000 -0.044 0.000 0.926 90 F CB 1.761 40.748 39.000 -0.022 0.000 1.154 90 F HN 0.091 nan 8.300 nan 0.000 0.453 91 M N 3.737 123.421 119.600 0.140 0.000 2.284 91 M HA -0.004 4.476 4.480 0.000 0.000 0.351 91 M C 0.661 177.020 176.300 0.098 0.000 1.443 91 M CA 0.422 55.767 55.300 0.075 0.000 1.031 91 M CB 0.691 33.313 32.600 0.037 0.000 1.893 91 M HN 0.747 nan 8.290 nan 0.000 0.456 92 K N 3.619 124.067 120.400 0.079 0.000 2.329 92 K HA 0.216 4.536 4.320 0.000 0.000 0.198 92 K C -0.408 176.228 176.600 0.059 0.000 1.085 92 K CA 0.971 57.298 56.287 0.068 0.000 0.961 92 K CB 0.748 33.288 32.500 0.066 0.000 0.971 92 K HN 0.779 nan 8.250 nan 0.000 0.502 93 Q N -0.500 119.338 119.800 0.064 0.000 2.323 93 Q HA 0.582 4.923 4.340 0.000 0.000 0.271 93 Q C -0.699 175.336 176.000 0.059 0.000 1.048 93 Q CA -0.551 55.290 55.803 0.064 0.000 0.792 93 Q CB 2.353 31.132 28.738 0.068 0.000 1.280 93 Q HN 0.359 nan 8.270 nan 0.000 0.441 94 G N 1.318 110.158 108.800 0.065 0.000 2.373 94 G HA2 0.076 4.036 3.960 0.000 0.000 0.250 94 G HA3 0.076 4.036 3.960 0.000 0.000 0.250 94 G C -1.741 173.223 174.900 0.107 0.000 1.304 94 G CA -0.658 44.475 45.100 0.055 0.000 0.948 94 G HN 0.775 nan 8.290 nan 0.000 0.474 95 H N -0.371 118.724 119.070 0.040 0.000 2.985 95 H HA 0.687 5.244 4.556 0.000 0.000 0.360 95 H C -0.520 174.824 175.328 0.027 0.000 1.221 95 H CA -0.905 55.167 56.048 0.040 0.000 1.121 95 H CB 1.142 30.933 29.762 0.047 0.000 1.854 95 H HN 0.669 nan 8.280 nan 0.000 0.551 96 R N 0.283 120.863 120.500 0.133 0.000 2.641 96 R HA 0.434 4.774 4.340 0.000 0.000 0.269 96 R C 0.447 176.829 176.300 0.137 0.000 1.074 96 R CA 0.741 56.876 56.100 0.057 0.000 1.133 96 R CB 0.560 30.901 30.300 0.069 0.000 1.029 96 R HN 1.004 nan 8.270 nan 0.000 0.488 97 G N 1.385 110.162 108.800 -0.039 0.000 2.447 97 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 97 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 97 G C -1.422 173.374 174.900 -0.173 0.000 1.261 97 G CA -0.828 44.224 45.100 -0.079 0.000 1.000 97 G HN 0.583 nan 8.290 nan 0.000 0.515 98 W N 0.452 121.816 121.300 0.106 0.000 2.253 98 W HA 0.552 5.213 4.660 0.000 0.000 0.322 98 W C 1.561 178.131 176.519 0.086 0.000 1.342 98 W CA -0.425 56.962 57.345 0.070 0.000 1.218 98 W CB 0.502 30.008 29.460 0.077 0.000 1.205 98 W HN 0.417 nan 8.180 nan 0.000 0.551 99 L N 4.286 125.638 121.223 0.215 0.000 2.585 99 L HA 0.118 4.458 4.340 0.000 0.000 0.226 99 L C 0.481 177.433 176.870 0.137 0.000 1.113 99 L CA -0.074 54.805 54.840 0.064 0.000 0.876 99 L CB -0.572 41.439 42.059 -0.080 0.000 1.072 99 L HN 0.306 nan 8.230 nan 0.000 0.468 100 V N -4.689 115.337 119.914 0.185 0.000 2.864 100 V HA 0.483 4.604 4.120 0.000 0.000 0.314 100 V C -0.779 175.385 176.094 0.117 0.000 1.073 100 V CA -0.992 61.379 62.300 0.117 0.000 0.956 100 V CB 2.327 34.181 31.823 0.052 0.000 1.023 100 V HN -0.112 nan 8.190 nan 0.000 0.435 101 D N 2.174 122.619 120.400 0.075 0.000 2.352 101 D HA 0.307 4.947 4.640 0.000 0.000 0.245 101 D C 0.813 177.113 176.300 0.001 0.000 1.224 101 D CA 0.062 54.106 54.000 0.074 0.000 0.879 101 D CB 0.867 41.719 40.800 0.087 0.000 1.057 101 D HN 0.635 nan 8.370 nan 0.000 0.491 102 L N 2.615 123.813 121.223 -0.042 0.000 2.509 102 L HA 0.017 4.357 4.340 0.000 0.000 0.222 102 L C 1.806 178.739 176.870 0.105 0.000 1.123 102 L CA 0.852 55.610 54.840 -0.137 0.000 0.856 102 L CB -0.106 41.748 42.059 -0.342 0.000 0.985 102 L HN 0.474 nan 8.230 nan 0.000 0.456 103 T N -4.982 109.698 114.554 0.210 0.000 3.075 103 T HA 0.416 4.766 4.350 0.000 0.000 0.251 103 T C 1.258 176.115 174.700 0.263 0.000 0.979 103 T CA 0.465 62.773 62.100 0.346 0.000 1.033 103 T CB 0.737 69.751 68.868 0.243 0.000 1.104 103 T HN 0.318 nan 8.240 nan 0.000 0.473 104 G N 2.045 110.965 108.800 0.200 0.000 2.527 104 G HA2 -0.316 3.644 3.960 0.000 0.000 0.268 104 G HA3 -0.316 3.644 3.960 0.000 0.000 0.268 104 G C 0.541 175.546 174.900 0.175 0.000 1.175 104 G CA 0.393 45.602 45.100 0.182 0.000 0.962 104 G HN 0.466 nan 8.290 nan 0.000 0.560 105 E N -0.180 120.091 120.200 0.119 0.000 2.274 105 E HA 0.026 4.376 4.350 0.000 0.000 0.194 105 E C 1.227 177.760 176.600 -0.112 0.000 0.996 105 E CA 0.418 56.802 56.400 -0.026 0.000 0.840 105 E CB 0.065 29.787 29.700 0.037 0.000 0.772 105 E HN 0.262 nan 8.360 nan 0.000 0.491 106 L N 2.250 123.463 121.223 -0.016 0.000 2.404 106 L HA 0.087 4.427 4.340 0.000 0.000 0.277 106 L C -0.333 176.480 176.870 -0.094 0.000 1.184 106 L CA -0.160 54.638 54.840 -0.070 0.000 1.013 106 L CB 0.116 42.130 42.059 -0.075 0.000 1.318 106 L HN -0.209 nan 8.230 nan 0.000 0.435 107 V N 0.970 120.820 119.914 -0.107 0.000 3.126 107 V HA 0.968 5.088 4.120 0.000 0.000 0.314 107 V C 0.732 176.783 176.094 -0.071 0.000 1.138 107 V CA -0.290 61.972 62.300 -0.062 0.000 1.034 107 V CB 1.297 33.116 31.823 -0.008 0.000 1.075 107 V HN 0.782 nan 8.190 nan 0.000 0.442 108 G N 0.118 108.895 108.800 -0.038 0.000 2.160 108 G HA2 -0.184 3.777 3.960 0.000 0.000 0.244 108 G HA3 -0.184 3.777 3.960 0.000 0.000 0.244 108 G C 0.142 174.996 174.900 -0.077 0.000 1.022 108 G CA 0.153 45.230 45.100 -0.038 0.000 0.741 108 G HN 1.211 nan 8.290 nan 0.000 0.508 109 C N -0.018 119.212 119.300 -0.116 0.000 2.335 109 C HA 0.796 5.256 4.460 0.000 0.000 0.363 109 C C 1.037 175.962 174.990 -0.108 0.000 1.198 109 C CA -0.161 58.766 59.018 -0.152 0.000 2.279 109 C CB 1.834 29.399 27.740 -0.291 0.000 2.334 109 C HN 0.494 nan 8.230 nan 0.000 0.559 110 S N 2.007 117.657 115.700 -0.083 0.000 2.080 110 S HA 0.267 4.737 4.470 0.000 0.000 0.162 110 S C -2.695 171.934 174.600 0.049 0.000 1.618 110 S CA -0.453 57.737 58.200 -0.017 0.000 1.200 110 S CB -0.004 63.171 63.200 -0.042 0.000 1.135 110 S HN 0.585 nan 8.310 nan 0.000 0.455 111 P HA -0.031 nan 4.420 nan 0.000 0.262 111 P C 0.172 177.509 177.300 0.063 0.000 1.182 111 P CA -0.001 63.072 63.100 -0.045 0.000 0.761 111 P CB 0.432 32.070 31.700 -0.104 0.000 0.795 112 V N 5.672 125.582 119.914 -0.007 0.000 2.540 112 V HA -0.047 4.073 4.120 0.000 0.000 0.297 112 V C 1.243 177.356 176.094 0.031 0.000 1.024 112 V CA 0.619 62.874 62.300 -0.075 0.000 1.105 112 V CB 0.769 32.410 31.823 -0.303 0.000 0.938 112 V HN 0.415 nan 8.190 nan 0.000 0.482 113 V N 6.412 126.364 119.914 0.063 0.000 2.992 113 V HA 0.596 4.716 4.120 0.000 0.000 0.250 113 V C 0.776 176.886 176.094 0.027 0.000 1.090 113 V CA 1.328 63.662 62.300 0.058 0.000 1.101 113 V CB 0.233 32.085 31.823 0.048 0.000 0.743 113 V HN 1.328 nan 8.190 nan 0.000 0.468 114 A N -0.671 122.179 122.820 0.050 0.000 2.544 114 A HA 0.678 4.998 4.320 0.000 0.000 0.291 114 A C -1.150 176.514 177.584 0.134 0.000 1.055 114 A CA -0.485 51.587 52.037 0.058 0.000 0.651 114 A CB 1.148 20.152 19.000 0.007 0.000 1.296 114 A HN 0.211 nan 8.150 nan 0.000 0.431 115 E N -0.296 119.995 120.200 0.152 0.000 2.275 115 E HA 0.681 5.031 4.350 0.000 0.000 0.270 115 E C -2.174 174.602 176.600 0.294 0.000 0.882 115 E CA -0.401 56.112 56.400 0.188 0.000 0.758 115 E CB 1.739 31.475 29.700 0.059 0.000 1.195 115 E HN 0.850 nan 8.360 nan 0.000 0.419 116 F N 2.260 122.311 119.950 0.168 0.000 2.654 116 F HA 0.431 4.959 4.527 0.000 0.000 0.314 116 F C 0.323 176.220 175.800 0.162 0.000 1.116 116 F CA 0.366 58.438 58.000 0.120 0.000 1.017 116 F CB 1.890 40.919 39.000 0.048 0.000 1.285 116 F HN 0.585 nan 8.300 nan 0.000 0.448 117 G N 2.975 111.400 108.800 -0.625 0.000 2.283 117 G HA2 0.145 4.106 3.960 0.000 0.000 0.280 117 G HA3 0.145 4.106 3.960 0.000 0.000 0.280 117 G C 1.160 175.907 174.900 -0.256 0.000 1.029 117 G CA 1.056 45.894 45.100 -0.438 0.000 0.840 117 G HN 2.423 nan 8.290 nan 0.000 0.505 118 G N -1.645 106.995 108.800 -0.267 0.000 2.148 118 G HA2 -0.251 3.710 3.960 0.000 0.000 0.254 118 G HA3 -0.251 3.710 3.960 0.000 0.000 0.254 118 G C 0.121 174.661 174.900 -0.600 0.000 0.981 118 G CA 0.920 45.791 45.100 -0.382 0.000 0.670 118 G HN 1.457 nan 8.290 nan 0.000 0.528 119 H N -0.535 118.454 119.070 -0.135 0.000 2.637 119 H HA 0.501 5.057 4.556 0.000 0.000 0.363 119 H C 0.319 175.545 175.328 -0.170 0.000 1.131 119 H CA -0.792 55.097 56.048 -0.264 0.000 1.183 119 H CB 1.297 30.646 29.762 -0.689 0.000 1.637 119 H HN 0.213 nan 8.280 nan 0.000 0.531 120 R N 1.532 121.963 120.500 -0.115 0.000 2.410 120 R HA 0.309 4.649 4.340 0.000 0.000 0.288 120 R C -0.880 175.311 176.300 -0.181 0.000 1.051 120 R CA -0.309 55.681 56.100 -0.183 0.000 1.021 120 R CB 0.764 30.726 30.300 -0.564 0.000 1.032 120 R HN 0.466 nan 8.270 nan 0.000 0.481 121 Y N 0.213 120.548 120.300 0.058 0.000 2.429 121 Y HA 0.453 5.003 4.550 0.000 0.000 0.342 121 Y C 0.283 176.286 175.900 0.172 0.000 1.004 121 Y CA -0.829 57.372 58.100 0.168 0.000 1.075 121 Y CB 2.056 40.577 38.460 0.101 0.000 1.214 121 Y HN 0.627 nan 8.280 nan 0.000 0.455 122 A N 1.741 124.797 122.820 0.392 0.000 2.322 122 A HA 0.552 4.872 4.320 0.000 0.000 0.269 122 A C 0.239 177.932 177.584 0.182 0.000 1.094 122 A CA -0.408 51.809 52.037 0.301 0.000 0.807 122 A CB 0.082 19.208 19.000 0.210 0.000 1.047 122 A HN 0.795 nan 8.150 nan 0.000 0.487 123 S N 0.805 116.592 115.700 0.144 0.000 2.617 123 S HA 0.723 5.194 4.470 0.000 0.000 0.259 123 S C 0.730 175.390 174.600 0.100 0.000 1.301 123 S CA 0.269 58.540 58.200 0.119 0.000 0.984 123 S CB 0.591 63.881 63.200 0.150 0.000 0.954 123 S HN 2.702 nan 8.310 nan 0.000 0.572 124 G N 0.131 108.990 108.800 0.098 0.000 2.428 124 G HA2 -0.012 3.948 3.960 0.000 0.000 0.202 124 G HA3 -0.012 3.948 3.960 0.000 0.000 0.202 124 G C -0.755 174.179 174.900 0.057 0.000 1.247 124 G CA -0.254 44.895 45.100 0.081 0.000 1.020 124 G HN 1.182 nan 8.290 nan 0.000 0.529 125 M N 0.542 120.167 119.600 0.041 0.000 2.238 125 M HA 0.677 5.157 4.480 0.000 0.000 0.350 125 M C -0.581 175.730 176.300 0.019 0.000 1.138 125 M CA -0.745 54.570 55.300 0.025 0.000 1.040 125 M CB 1.654 34.265 32.600 0.020 0.000 1.639 125 M HN 0.580 nan 8.290 nan 0.000 0.451 126 V N 6.918 126.836 119.914 0.008 0.000 2.384 126 V HA 0.442 4.562 4.120 0.000 0.000 0.287 126 V C -0.250 175.841 176.094 -0.006 0.000 1.020 126 V CA -0.565 61.737 62.300 0.003 0.000 0.850 126 V CB 1.288 33.106 31.823 -0.008 0.000 0.987 126 V HN 0.793 nan 8.190 nan 0.000 0.436 127 I N 4.993 125.567 120.570 0.008 0.000 2.336 127 I HA 0.395 4.565 4.170 0.000 0.000 0.292 127 I C -0.348 175.780 176.117 0.019 0.000 0.991 127 I CA -0.494 60.816 61.300 0.017 0.000 1.227 127 I CB 1.877 39.897 38.000 0.033 0.000 1.366 127 I HN 0.310 nan 8.210 nan 0.000 0.466 128 V N 5.492 125.413 119.914 0.011 0.000 2.394 128 V HA 0.538 4.658 4.120 0.000 0.000 0.282 128 V C 0.050 176.206 176.094 0.104 0.000 1.031 128 V CA -0.230 62.085 62.300 0.026 0.000 0.881 128 V CB 1.486 33.252 31.823 -0.095 0.000 0.982 128 V HN 0.794 nan 8.190 nan 0.000 0.451 129 T N 2.665 117.331 114.554 0.187 0.000 2.843 129 T HA 0.875 5.225 4.350 0.000 0.000 0.302 129 T C -0.412 174.412 174.700 0.206 0.000 1.232 129 T CA 0.287 62.487 62.100 0.168 0.000 1.009 129 T CB 1.922 70.852 68.868 0.103 0.000 1.254 129 T HN 1.365 nan 8.240 nan 0.000 0.504 130 G N 1.903 110.779 108.800 0.126 0.000 2.321 130 G HA2 0.349 4.310 3.960 0.000 0.000 0.298 130 G HA3 0.349 4.310 3.960 0.000 0.000 0.298 130 G C -1.337 173.579 174.900 0.028 0.000 1.385 130 G CA -0.538 44.595 45.100 0.054 0.000 0.856 130 G HN 0.916 nan 8.290 nan 0.000 0.584 131 K N 0.544 120.933 120.400 -0.019 0.000 2.438 131 K HA 0.287 4.607 4.320 0.000 0.000 0.270 131 K C 1.295 177.896 176.600 0.002 0.000 1.095 131 K CA 0.977 57.253 56.287 -0.018 0.000 1.174 131 K CB -0.216 32.254 32.500 -0.049 0.000 0.830 131 K HN 2.401 nan 8.250 nan 0.000 0.487 132 G N 4.058 112.864 108.800 0.010 0.000 2.672 132 G HA2 -0.430 3.530 3.960 0.000 0.000 0.324 132 G HA3 -0.430 3.530 3.960 0.000 0.000 0.324 132 G C -0.179 174.741 174.900 0.033 0.000 1.286 132 G CA 0.600 45.710 45.100 0.016 0.000 1.004 132 G HN 1.056 nan 8.290 nan 0.000 0.548 133 N N 1.318 120.038 118.700 0.033 0.000 2.949 133 N HA 0.335 5.075 4.740 0.000 0.000 0.243 133 N C 0.797 176.353 175.510 0.076 0.000 1.113 133 N CA 0.483 53.565 53.050 0.054 0.000 0.980 133 N CB 1.053 39.563 38.487 0.039 0.000 1.256 133 N HN 0.672 nan 8.380 nan 0.000 0.508 134 S N -0.313 115.452 115.700 0.107 0.000 2.603 134 S HA 0.236 4.706 4.470 0.000 0.000 0.220 134 S C 1.314 176.066 174.600 0.254 0.000 0.967 134 S CA 0.024 58.289 58.200 0.107 0.000 0.920 134 S CB -0.195 63.029 63.200 0.039 0.000 0.773 134 S HN 0.813 nan 8.310 nan 0.000 0.529 135 G N 1.716 110.696 108.800 0.299 0.000 2.164 135 G HA2 -0.239 3.721 3.960 0.000 0.000 0.212 135 G HA3 -0.239 3.721 3.960 0.000 0.000 0.212 135 G C 0.576 175.706 174.900 0.383 0.000 1.031 135 G CA 0.243 45.583 45.100 0.399 0.000 0.730 135 G HN 0.471 nan 8.290 nan 0.000 0.501 136 K N -0.607 119.973 120.400 0.301 0.000 2.025 136 K HA -0.051 4.270 4.320 0.000 0.000 0.207 136 K C 2.649 179.277 176.600 0.046 0.000 1.049 136 K CA 1.799 58.180 56.287 0.157 0.000 0.933 136 K CB -0.280 32.316 32.500 0.159 0.000 0.714 136 K HN 0.326 nan 8.250 nan 0.000 0.438 137 T N 1.625 116.248 114.554 0.115 0.000 2.652 137 T HA -0.098 4.253 4.350 0.000 0.000 0.267 137 T C -1.071 173.742 174.700 0.189 0.000 1.039 137 T CA 1.462 63.653 62.100 0.152 0.000 1.153 137 T CB -0.935 68.047 68.868 0.190 0.000 0.863 137 T HN 0.111 nan 8.240 nan 0.000 0.428 138 P HA -0.035 nan 4.420 nan 0.000 0.216 138 P C 1.578 178.864 177.300 -0.024 0.000 1.150 138 P CA 0.641 63.826 63.100 0.143 0.000 0.837 138 P CB -0.122 31.730 31.700 0.252 0.000 0.786 139 L N 0.049 121.182 121.223 -0.151 0.000 2.072 139 L HA -0.093 4.247 4.340 0.000 0.000 0.205 139 L C 2.209 178.857 176.870 -0.371 0.000 1.079 139 L CA 1.448 56.054 54.840 -0.390 0.000 0.752 139 L CB -1.257 40.305 42.059 -0.828 0.000 0.906 139 L HN -0.121 nan 8.230 nan 0.000 0.436 140 V N -3.091 116.639 119.914 -0.306 0.000 2.407 140 V HA -0.276 3.844 4.120 0.000 0.000 0.248 140 V C 2.469 178.291 176.094 -0.453 0.000 1.055 140 V CA 1.934 64.021 62.300 -0.356 0.000 1.049 140 V CB -1.317 30.328 31.823 -0.297 0.000 0.662 140 V HN 0.535 nan 8.190 nan 0.000 0.455 141 H N 1.031 119.956 119.070 -0.242 0.000 2.389 141 H HA 0.099 4.655 4.556 0.000 0.000 0.299 141 H C 2.512 177.610 175.328 -0.384 0.000 1.081 141 H CA 1.974 57.858 56.048 -0.275 0.000 1.345 141 H CB -0.253 29.481 29.762 -0.046 0.000 1.393 141 H HN 0.595 nan 8.280 nan 0.000 0.520 142 A N 0.765 123.461 122.820 -0.207 0.000 1.929 142 A HA -0.086 4.234 4.320 0.000 0.000 0.216 142 A C 2.430 179.769 177.584 -0.409 0.000 1.176 142 A CA 0.825 52.709 52.037 -0.255 0.000 0.628 142 A CB -0.494 18.374 19.000 -0.220 0.000 0.816 142 A HN 0.234 nan 8.150 nan 0.000 0.444 143 L N -0.123 120.827 121.223 -0.455 0.000 2.156 143 L HA 0.090 4.430 4.340 0.000 0.000 0.208 143 L C 2.394 178.910 176.870 -0.590 0.000 1.095 143 L CA 1.778 56.306 54.840 -0.520 0.000 0.770 143 L CB -0.994 40.795 42.059 -0.451 0.000 0.914 143 L HN 0.317 nan 8.230 nan 0.000 0.439 144 G N -0.767 107.608 108.800 -0.708 0.000 2.433 144 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 144 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 144 G C 1.398 175.814 174.900 -0.806 0.000 1.186 144 G CA 0.914 45.447 45.100 -0.945 0.000 0.779 144 G HN 0.491 nan 8.290 nan 0.000 0.543 145 E N 1.375 121.123 120.200 -0.753 0.000 2.070 145 E HA -0.074 4.276 4.350 0.000 0.000 0.197 145 E C 2.545 178.965 176.600 -0.299 0.000 1.004 145 E CA 2.093 58.369 56.400 -0.208 0.000 0.805 145 E CB -0.779 28.877 29.700 -0.073 0.000 0.744 145 E HN 0.313 nan 8.360 nan 0.000 0.451 146 A N 0.737 123.229 122.820 -0.546 0.000 1.877 146 A HA -0.075 4.246 4.320 0.000 0.000 0.216 146 A C 2.441 179.612 177.584 -0.688 0.000 1.186 146 A CA 1.614 53.093 52.037 -0.929 0.000 0.620 146 A CB -0.733 17.262 19.000 -1.676 0.000 0.822 146 A HN 0.364 nan 8.150 nan 0.000 0.443 147 L N -0.863 120.026 121.223 -0.556 0.000 2.156 147 L HA -0.046 4.294 4.340 0.000 0.000 0.208 147 L C 2.800 179.544 176.870 -0.210 0.000 1.095 147 L CA 0.841 55.464 54.840 -0.362 0.000 0.770 147 L CB -0.956 40.879 42.059 -0.373 0.000 0.914 147 L HN 0.501 nan 8.230 nan 0.000 0.439 148 G N -0.276 108.414 108.800 -0.183 0.000 2.440 148 G HA2 0.003 3.963 3.960 0.000 0.000 0.218 148 G HA3 0.003 3.963 3.960 0.000 0.000 0.218 148 G C 1.265 176.134 174.900 -0.052 0.000 1.154 148 G CA 1.061 46.116 45.100 -0.075 0.000 0.767 148 G HN 0.544 nan 8.290 nan 0.000 0.552 149 G N 0.374 109.138 108.800 -0.061 0.000 2.675 149 G HA2 -0.402 3.558 3.960 0.000 0.000 0.312 149 G HA3 -0.402 3.558 3.960 0.000 0.000 0.312 149 G C 1.239 176.146 174.900 0.012 0.000 1.186 149 G CA 0.995 46.088 45.100 -0.011 0.000 0.965 149 G HN 0.547 nan 8.290 nan 0.000 0.548 150 K N 1.410 121.820 120.400 0.016 0.000 2.288 150 K HA 0.097 4.417 4.320 0.000 0.000 0.201 150 K C 0.113 176.723 176.600 0.016 0.000 1.048 150 K CA 0.991 57.289 56.287 0.019 0.000 0.956 150 K CB -0.009 32.503 32.500 0.021 0.000 0.746 150 K HN 0.450 nan 8.250 nan 0.000 0.461 151 D N 1.107 121.514 120.400 0.011 0.000 2.181 151 D HA 0.154 4.794 4.640 0.000 0.000 0.248 151 D C -0.356 175.956 176.300 0.020 0.000 1.020 151 D CA -0.337 53.672 54.000 0.016 0.000 0.891 151 D CB 1.349 42.154 40.800 0.008 0.000 1.187 151 D HN -0.139 nan 8.370 nan 0.000 0.443 152 K N 0.764 121.169 120.400 0.007 0.000 2.355 152 K HA 0.116 4.436 4.320 0.000 0.000 0.270 152 K C -0.172 176.416 176.600 -0.022 0.000 1.003 152 K CA -0.208 56.055 56.287 -0.040 0.000 0.957 152 K CB 0.390 32.828 32.500 -0.104 0.000 0.939 152 K HN 0.414 nan 8.250 nan 0.000 0.482 153 Y N -0.871 119.366 120.300 -0.106 0.000 2.376 153 Y HA 0.588 5.138 4.550 0.000 0.000 0.325 153 Y C -0.410 175.369 175.900 -0.202 0.000 1.199 153 Y CA -1.430 56.582 58.100 -0.147 0.000 1.206 153 Y CB 0.897 39.273 38.460 -0.141 0.000 1.229 153 Y HN 0.474 nan 8.280 nan 0.000 0.480 154 A N 2.221 124.950 122.820 -0.153 0.000 2.290 154 A HA 0.613 4.934 4.320 0.000 0.000 0.310 154 A C -0.509 177.037 177.584 -0.063 0.000 1.202 154 A CA -0.623 51.245 52.037 -0.281 0.000 0.837 154 A CB 0.049 18.791 19.000 -0.429 0.000 1.139 154 A HN 0.812 nan 8.150 nan 0.000 0.509 155 T N 2.324 116.824 114.554 -0.090 0.000 2.770 155 T HA 0.465 4.815 4.350 0.000 0.000 0.283 155 T C -0.411 174.266 174.700 -0.038 0.000 0.988 155 T CA -0.294 61.808 62.100 0.002 0.000 0.957 155 T CB 1.032 69.953 68.868 0.089 0.000 0.930 155 T HN 0.377 nan 8.240 nan 0.000 0.443 156 V N 5.173 125.080 119.914 -0.012 0.000 2.350 156 V HA 0.438 4.558 4.120 0.000 0.000 0.276 156 V C 0.339 176.461 176.094 0.047 0.000 1.028 156 V CA -0.756 61.556 62.300 0.020 0.000 0.860 156 V CB 0.869 32.720 31.823 0.047 0.000 0.990 156 V HN 0.706 nan 8.190 nan 0.000 0.453 157 R N 4.029 124.500 120.500 -0.048 0.000 2.460 157 R HA 0.710 5.050 4.340 0.000 0.000 0.303 157 R C -1.363 174.932 176.300 -0.007 0.000 0.968 157 R CA -0.528 55.428 56.100 -0.240 0.000 0.889 157 R CB 2.082 31.857 30.300 -0.874 0.000 1.123 157 R HN 0.591 nan 8.270 nan 0.000 0.455 158 F N 0.195 120.095 119.950 -0.083 0.000 2.622 158 F HA 0.366 4.893 4.527 0.001 0.000 0.318 158 F C 0.226 176.072 175.800 0.076 0.000 1.135 158 F CA -0.223 57.720 58.000 -0.095 0.000 1.015 158 F CB 1.972 40.601 39.000 -0.618 0.000 1.275 158 F HN 0.707 nan 8.300 nan 0.000 0.457 159 G N 3.526 111.935 108.800 -0.652 0.000 2.295 159 G HA2 -0.154 3.806 3.960 0.000 0.000 0.287 159 G HA3 -0.154 3.806 3.960 0.000 0.000 0.287 159 G C -0.566 174.164 174.900 -0.284 0.000 1.055 159 G CA 0.304 44.987 45.100 -0.695 0.000 0.922 159 G HN 0.574 nan 8.290 nan 0.000 0.503 160 E N -0.434 119.639 120.200 -0.211 0.000 2.256 160 E HA 0.413 4.763 4.350 0.000 0.000 0.267 160 E C -2.381 173.973 176.600 -0.410 0.000 0.892 160 E CA -2.062 54.112 56.400 -0.377 0.000 0.775 160 E CB 2.205 31.532 29.700 -0.621 0.000 1.207 160 E HN 0.073 nan 8.360 nan 0.000 0.420 161 P HA 0.231 nan 4.420 nan 0.000 0.225 161 P C -0.554 176.607 177.300 -0.231 0.000 1.768 161 P CA 0.202 63.176 63.100 -0.209 0.000 0.943 161 P CB -0.108 31.507 31.700 -0.142 0.000 1.936 162 L N -0.208 120.814 121.223 -0.335 0.000 2.350 162 L HA 0.430 4.771 4.340 0.000 0.000 0.260 162 L C 0.702 177.543 176.870 -0.049 0.000 1.015 162 L CA -1.185 53.508 54.840 -0.246 0.000 0.821 162 L CB 2.001 43.815 42.059 -0.407 0.000 1.370 162 L HN -0.045 nan 8.230 nan 0.000 0.416 163 S N -0.045 115.674 115.700 0.031 0.000 2.558 163 S HA 0.330 4.800 4.470 0.000 0.000 0.288 163 S C 1.088 175.796 174.600 0.181 0.000 1.318 163 S CA 0.248 58.498 58.200 0.082 0.000 1.056 163 S CB 0.845 64.076 63.200 0.050 0.000 0.853 163 S HN 1.196 nan 8.310 nan 0.000 0.505 164 G N 1.542 110.424 108.800 0.136 0.000 2.184 164 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 164 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 164 G C -0.100 174.888 174.900 0.146 0.000 0.975 164 G CA 0.439 45.610 45.100 0.118 0.000 0.642 164 G HN 0.856 nan 8.290 nan 0.000 0.536 165 Y N 1.157 121.460 120.300 0.005 0.000 2.436 165 Y HA 0.350 4.900 4.550 0.000 0.000 0.343 165 Y C 1.020 176.925 175.900 0.007 0.000 1.008 165 Y CA -0.336 57.767 58.100 0.005 0.000 1.241 165 Y CB 0.552 38.992 38.460 -0.033 0.000 1.153 165 Y HN 0.300 nan 8.280 nan 0.000 0.521 166 N N 1.479 120.257 118.700 0.131 0.000 2.407 166 N HA -0.068 4.672 4.740 0.000 0.000 0.250 166 N C 0.595 176.180 175.510 0.125 0.000 1.236 166 N CA 0.808 53.953 53.050 0.159 0.000 0.879 166 N CB 0.728 39.343 38.487 0.214 0.000 1.088 166 N HN 0.695 nan 8.380 nan 0.000 0.450 167 T N -1.523 113.080 114.554 0.081 0.000 3.043 167 T HA 0.132 4.483 4.350 0.000 0.000 0.272 167 T C -0.081 174.751 174.700 0.220 0.000 0.990 167 T CA -0.524 61.520 62.100 -0.094 0.000 0.897 167 T CB -0.164 68.635 68.868 -0.115 0.000 1.111 167 T HN 0.469 nan 8.240 nan 0.000 0.529 168 D N 0.793 121.412 120.400 0.366 0.000 2.313 168 D HA 0.182 4.822 4.640 0.000 0.000 0.239 168 D C 0.368 176.966 176.300 0.497 0.000 1.142 168 D CA -0.674 53.549 54.000 0.372 0.000 0.847 168 D CB 0.925 41.864 40.800 0.231 0.000 1.082 168 D HN 0.077 nan 8.370 nan 0.000 0.480 169 F N 5.015 125.178 119.950 0.355 0.000 2.161 169 F HA -0.233 4.294 4.527 0.000 0.000 0.300 169 F C 1.595 177.481 175.800 0.143 0.000 1.089 169 F CA 1.417 59.532 58.000 0.193 0.000 1.282 169 F CB 0.127 39.245 39.000 0.196 0.000 1.010 169 F HN 0.372 nan 8.300 nan 0.000 0.485 170 N N -0.041 118.796 118.700 0.227 0.000 2.331 170 N HA -0.100 4.640 4.740 0.000 0.000 0.180 170 N C 2.003 177.527 175.510 0.022 0.000 1.019 170 N CA 1.346 54.462 53.050 0.111 0.000 0.881 170 N CB -0.538 38.061 38.487 0.187 0.000 0.972 170 N HN 0.240 nan 8.380 nan 0.000 0.435 171 V N 0.941 120.897 119.914 0.071 0.000 2.379 171 V HA -0.159 3.961 4.120 0.000 0.000 0.245 171 V C 1.979 178.076 176.094 0.004 0.000 1.044 171 V CA 0.962 63.296 62.300 0.057 0.000 1.036 171 V CB -0.656 31.232 31.823 0.109 0.000 0.664 171 V HN 0.120 nan 8.190 nan 0.000 0.453 172 F N 1.901 121.690 119.950 -0.268 0.000 2.065 172 F HA -0.239 4.288 4.527 0.000 0.000 0.298 172 F C 2.345 177.848 175.800 -0.494 0.000 1.112 172 F CA 2.326 60.025 58.000 -0.503 0.000 1.212 172 F CB -0.684 37.637 39.000 -1.131 0.000 0.975 172 F HN 0.123 nan 8.300 nan 0.000 0.476 173 V N -1.837 117.662 119.914 -0.692 0.000 2.548 173 V HA -0.186 3.934 4.120 0.000 0.000 0.249 173 V C 2.247 178.121 176.094 -0.367 0.000 1.055 173 V CA 2.108 64.014 62.300 -0.657 0.000 1.065 173 V CB -1.003 30.504 31.823 -0.527 0.000 0.681 173 V HN 0.479 nan 8.190 nan 0.000 0.462 174 D N 0.800 121.089 120.400 -0.184 0.000 2.097 174 D HA -0.257 4.383 4.640 0.000 0.000 0.195 174 D C 1.733 177.903 176.300 -0.217 0.000 0.989 174 D CA 1.993 55.953 54.000 -0.067 0.000 0.827 174 D CB -0.095 40.745 40.800 0.067 0.000 0.966 174 D HN 0.493 nan 8.370 nan 0.000 0.456 175 D N 0.484 120.765 120.400 -0.199 0.000 2.123 175 D HA -0.133 4.508 4.640 0.000 0.000 0.196 175 D C 2.277 178.412 176.300 -0.275 0.000 0.992 175 D CA 0.612 54.500 54.000 -0.188 0.000 0.833 175 D CB -0.344 40.390 40.800 -0.110 0.000 0.954 175 D HN 0.408 nan 8.370 nan 0.000 0.455 176 I N 0.894 121.212 120.570 -0.420 0.000 2.252 176 I HA -0.229 3.941 4.170 0.000 0.000 0.245 176 I C 2.458 178.355 176.117 -0.367 0.000 1.102 176 I CA 0.906 61.951 61.300 -0.424 0.000 1.385 176 I CB -0.189 37.441 38.000 -0.617 0.000 1.064 176 I HN -0.074 nan 8.210 nan 0.000 0.414 177 A N 0.977 123.511 122.820 -0.478 0.000 1.877 177 A HA -0.258 4.062 4.320 0.000 0.000 0.216 177 A C 2.441 179.699 177.584 -0.543 0.000 1.186 177 A CA 1.946 53.612 52.037 -0.618 0.000 0.620 177 A CB -0.672 17.682 19.000 -1.077 0.000 0.822 177 A HN 0.383 nan 8.150 nan 0.000 0.443 178 R N -0.336 119.863 120.500 -0.502 0.000 2.081 178 R HA -0.063 4.277 4.340 0.000 0.000 0.235 178 R C 2.254 178.502 176.300 -0.087 0.000 1.131 178 R CA 1.505 57.439 56.100 -0.278 0.000 0.960 178 R CB -0.464 29.719 30.300 -0.196 0.000 0.856 178 R HN 0.401 nan 8.270 nan 0.000 0.436 179 A N 1.119 123.896 122.820 -0.071 0.000 1.883 179 A HA -0.182 4.138 4.320 0.000 0.000 0.217 179 A C 2.248 179.896 177.584 0.107 0.000 1.186 179 A CA 1.796 53.868 52.037 0.059 0.000 0.624 179 A CB -0.471 18.506 19.000 -0.039 0.000 0.822 179 A HN 0.404 nan 8.150 nan 0.000 0.444 180 M N -0.916 118.699 119.600 0.025 0.000 2.254 180 M HA 0.002 4.483 4.480 0.000 0.000 0.265 180 M C 2.040 178.473 176.300 0.222 0.000 1.066 180 M CA 0.945 56.326 55.300 0.135 0.000 1.123 180 M CB -0.403 32.251 32.600 0.090 0.000 1.388 180 M HN 0.352 nan 8.290 nan 0.000 0.425 181 L N -0.231 121.052 121.223 0.100 0.000 2.131 181 L HA -0.214 4.126 4.340 0.000 0.000 0.210 181 L C 2.003 178.895 176.870 0.036 0.000 1.092 181 L CA 1.388 56.289 54.840 0.100 0.000 0.759 181 L CB -0.294 41.757 42.059 -0.013 0.000 0.903 181 L HN 0.408 nan 8.230 nan 0.000 0.435 182 Q N -2.240 117.562 119.800 0.003 0.000 2.189 182 Q HA 0.223 4.563 4.340 0.000 0.000 0.223 182 Q C -0.477 175.257 176.000 -0.443 0.000 0.828 182 Q CA 0.015 55.684 55.803 -0.224 0.000 0.967 182 Q CB 1.107 29.641 28.738 -0.339 0.000 1.139 182 Q HN 0.460 nan 8.270 nan 0.000 0.497 183 H N -0.907 118.301 119.070 0.231 0.000 2.996 183 H HA 0.246 4.802 4.556 0.000 0.000 0.368 183 H C -0.107 175.126 175.328 -0.160 0.000 1.185 183 H CA -0.471 55.625 56.048 0.081 0.000 1.160 183 H CB 1.869 31.627 29.762 -0.007 0.000 1.820 183 H HN -0.062 nan 8.280 nan 0.000 0.547 184 R N 1.149 121.309 120.500 -0.568 0.000 2.161 184 R HA 0.130 4.470 4.340 0.000 0.000 0.213 184 R C -0.337 175.757 176.300 -0.342 0.000 1.055 184 R CA 0.648 56.148 56.100 -0.999 0.000 0.996 184 R CB 0.517 30.094 30.300 -1.206 0.000 0.901 184 R HN 0.234 nan 8.270 nan 0.000 0.456 185 V N 1.911 121.723 119.914 -0.171 0.000 2.525 185 V HA 0.404 4.524 4.120 0.000 0.000 0.299 185 V C -0.784 175.293 176.094 -0.028 0.000 1.034 185 V CA -0.691 61.549 62.300 -0.100 0.000 0.863 185 V CB 1.850 33.609 31.823 -0.107 0.000 0.999 185 V HN 0.073 nan 8.190 nan 0.000 0.423 186 I N 4.657 125.202 120.570 -0.041 0.000 2.582 186 I HA 0.585 4.755 4.170 0.000 0.000 0.292 186 I C -0.726 175.358 176.117 -0.056 0.000 1.066 186 I CA -0.868 60.417 61.300 -0.025 0.000 1.053 186 I CB 2.453 40.439 38.000 -0.023 0.000 1.241 186 I HN 0.264 nan 8.210 nan 0.000 0.421 187 V N 6.681 126.573 119.914 -0.037 0.000 2.459 187 V HA 0.500 4.620 4.120 0.000 0.000 0.295 187 V C -0.170 175.897 176.094 -0.046 0.000 1.029 187 V CA -0.483 61.754 62.300 -0.104 0.000 0.874 187 V CB 2.021 33.722 31.823 -0.204 0.000 0.985 187 V HN 0.459 nan 8.190 nan 0.000 0.438 188 I N 3.904 124.460 120.570 -0.023 0.000 2.389 188 I HA 0.452 4.622 4.170 0.000 0.000 0.288 188 I C -1.033 175.131 176.117 0.078 0.000 0.999 188 I CA -0.227 61.119 61.300 0.076 0.000 1.129 188 I CB 1.771 39.859 38.000 0.146 0.000 1.288 188 I HN 0.521 nan 8.210 nan 0.000 0.444 189 D N 5.225 125.695 120.400 0.117 0.000 2.421 189 D HA 0.442 5.082 4.640 0.000 0.000 0.254 189 D C -0.793 175.659 176.300 0.254 0.000 1.238 189 D CA -0.021 54.075 54.000 0.161 0.000 0.919 189 D CB 1.329 42.235 40.800 0.177 0.000 1.152 189 D HN 0.563 nan 8.370 nan 0.000 0.552 190 S N 1.914 117.745 115.700 0.220 0.000 2.720 190 S HA 0.433 4.903 4.470 0.000 0.000 0.287 190 S C -0.041 174.665 174.600 0.177 0.000 1.168 190 S CA -0.718 57.580 58.200 0.164 0.000 0.832 190 S CB 1.036 64.308 63.200 0.119 0.000 1.166 190 S HN 0.106 nan 8.310 nan 0.000 0.493 191 L N 1.161 122.482 121.223 0.164 0.000 2.611 191 L HA 0.341 4.681 4.340 0.000 0.000 0.229 191 L C 2.194 179.155 176.870 0.152 0.000 1.137 191 L CA 0.749 55.702 54.840 0.188 0.000 0.901 191 L CB -1.105 41.058 42.059 0.173 0.000 1.098 191 L HN 0.946 nan 8.230 nan 0.000 0.456 192 K N -1.157 119.306 120.400 0.105 0.000 2.063 192 K HA -0.152 4.168 4.320 0.000 0.000 0.208 192 K C 1.463 178.104 176.600 0.069 0.000 1.048 192 K CA 1.833 58.161 56.287 0.069 0.000 0.928 192 K CB -0.221 32.299 32.500 0.033 0.000 0.713 192 K HN 0.074 nan 8.250 nan 0.000 0.442 193 N N 0.298 119.036 118.700 0.063 0.000 2.494 193 N HA -0.011 4.729 4.740 0.000 0.000 0.182 193 N C 1.433 177.064 175.510 0.201 0.000 1.076 193 N CA 0.603 53.694 53.050 0.069 0.000 0.908 193 N CB 0.217 38.656 38.487 -0.080 0.000 0.967 193 N HN 0.080 nan 8.380 nan 0.000 0.449 194 V N 1.098 121.175 119.914 0.271 0.000 2.346 194 V HA -0.018 4.102 4.120 0.000 0.000 0.244 194 V C 1.485 177.677 176.094 0.164 0.000 1.037 194 V CA 0.771 63.241 62.300 0.285 0.000 1.029 194 V CB -0.050 31.984 31.823 0.352 0.000 0.663 194 V HN 0.149 nan 8.190 nan 0.000 0.454 208 S N 3.468 119.125 115.700 -0.071 0.000 2.596 208 S HA 0.326 4.797 4.470 0.000 0.000 0.260 208 S C 0.943 175.509 174.600 -0.057 0.000 1.336 208 S CA -0.183 57.953 58.200 -0.107 0.000 0.993 208 S CB 1.515 64.576 63.200 -0.232 0.000 0.923 208 S HN 0.815 nan 8.310 nan 0.000 0.567 209 R N 0.537 121.011 120.500 -0.043 0.000 2.075 209 R HA 0.006 4.346 4.340 0.000 0.000 0.232 209 R C 2.497 178.859 176.300 0.102 0.000 1.126 209 R CA 1.425 57.544 56.100 0.032 0.000 0.963 209 R CB -1.213 29.093 30.300 0.011 0.000 0.858 209 R HN 0.892 nan 8.270 nan 0.000 0.435 210 G N -0.239 108.560 108.800 -0.003 0.000 2.422 210 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 210 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 210 G C 1.426 176.354 174.900 0.047 0.000 1.146 210 G CA 0.783 45.925 45.100 0.071 0.000 0.769 210 G HN 0.456 nan 8.290 nan 0.000 0.547 211 A N 0.565 123.208 122.820 -0.295 0.000 1.872 211 A HA 0.127 4.447 4.320 0.000 0.000 0.214 211 A C 2.153 179.808 177.584 0.118 0.000 1.187 211 A CA 1.479 53.458 52.037 -0.098 0.000 0.614 211 A CB -0.569 18.306 19.000 -0.208 0.000 0.826 211 A HN 0.472 nan 8.150 nan 0.000 0.442 212 F N 1.429 121.375 119.950 -0.008 0.000 2.126 212 F HA -0.232 4.295 4.527 0.000 0.000 0.299 212 F C 1.667 177.499 175.800 0.054 0.000 1.096 212 F CA 2.212 60.228 58.000 0.026 0.000 1.255 212 F CB -0.206 38.799 39.000 0.007 0.000 0.997 212 F HN 0.222 nan 8.300 nan 0.000 0.479 213 D N 0.709 121.143 120.400 0.057 0.000 2.097 213 D HA -0.183 4.457 4.640 0.000 0.000 0.195 213 D C 2.238 178.505 176.300 -0.055 0.000 0.989 213 D CA 1.461 55.446 54.000 -0.023 0.000 0.827 213 D CB -0.727 40.160 40.800 0.146 0.000 0.966 213 D HN 0.336 nan 8.370 nan 0.000 0.456 214 L N 0.430 121.695 121.223 0.070 0.000 1.989 214 L HA -0.186 4.155 4.340 0.000 0.000 0.211 214 L C 2.052 178.913 176.870 -0.015 0.000 1.071 214 L CA 1.408 56.282 54.840 0.057 0.000 0.749 214 L CB -0.655 41.522 42.059 0.197 0.000 0.890 214 L HN -0.012 nan 8.230 nan 0.000 0.431 215 L N -0.790 120.420 121.223 -0.022 0.000 2.042 215 L HA -0.210 4.131 4.340 0.000 0.000 0.210 215 L C 2.593 179.387 176.870 -0.126 0.000 1.076 215 L CA 1.915 56.723 54.840 -0.054 0.000 0.749 215 L CB -1.471 40.558 42.059 -0.051 0.000 0.893 215 L HN 0.280 nan 8.230 nan 0.000 0.432 216 S N -0.843 114.704 115.700 -0.256 0.000 2.406 216 S HA -0.107 4.363 4.470 0.000 0.000 0.228 216 S C 1.409 175.937 174.600 -0.119 0.000 1.020 216 S CA 1.128 59.176 58.200 -0.253 0.000 0.965 216 S CB -0.124 62.805 63.200 -0.451 0.000 0.798 216 S HN 0.472 nan 8.310 nan 0.000 0.488 217 D N 0.867 121.212 120.400 -0.091 0.000 2.323 217 D HA 0.188 4.828 4.640 0.000 0.000 0.218 217 D C 1.742 178.026 176.300 -0.027 0.000 0.973 217 D CA 0.150 54.123 54.000 -0.045 0.000 0.890 217 D CB -0.231 40.540 40.800 -0.049 0.000 1.011 217 D HN 0.285 nan 8.370 nan 0.000 0.499 218 I N 1.052 121.599 120.570 -0.038 0.000 2.315 218 I HA -0.126 4.044 4.170 0.000 0.000 0.248 218 I C 2.090 178.216 176.117 0.014 0.000 1.117 218 I CA 1.349 62.630 61.300 -0.033 0.000 1.404 218 I CB -0.051 37.919 38.000 -0.051 0.000 1.071 218 I HN -0.024 nan 8.210 nan 0.000 0.419 219 G N 0.191 109.003 108.800 0.020 0.000 2.459 219 G HA2 -0.304 3.657 3.960 0.000 0.000 0.217 219 G HA3 -0.304 3.657 3.960 0.000 0.000 0.217 219 G C 1.744 176.691 174.900 0.077 0.000 1.183 219 G CA 0.756 45.882 45.100 0.042 0.000 0.776 219 G HN 0.552 nan 8.290 nan 0.000 0.552 220 A N 0.443 123.310 122.820 0.078 0.000 1.933 220 A HA 0.020 4.341 4.320 0.000 0.000 0.218 220 A C 2.487 180.198 177.584 0.213 0.000 1.175 220 A CA 1.888 53.999 52.037 0.123 0.000 0.628 220 A CB -0.362 18.702 19.000 0.106 0.000 0.814 220 A HN 0.402 nan 8.150 nan 0.000 0.444 221 M N -0.615 119.103 119.600 0.197 0.000 2.117 221 M HA -0.141 4.339 4.480 0.000 0.000 0.262 221 M C 2.522 179.109 176.300 0.478 0.000 1.065 221 M CA 1.511 57.012 55.300 0.335 0.000 1.114 221 M CB -0.375 32.227 32.600 0.004 0.000 1.361 221 M HN 0.478 nan 8.290 nan 0.000 0.408 222 A N 0.227 123.204 122.820 0.262 0.000 1.897 222 A HA 0.027 4.347 4.320 0.000 0.000 0.215 222 A C 2.366 180.097 177.584 0.246 0.000 1.181 222 A CA 1.691 53.873 52.037 0.241 0.000 0.620 222 A CB -0.935 18.147 19.000 0.137 0.000 0.821 222 A HN 0.471 nan 8.150 nan 0.000 0.443 223 A N -0.444 122.495 122.820 0.198 0.000 1.902 223 A HA -0.076 4.244 4.320 0.000 0.000 0.217 223 A C 2.422 180.134 177.584 0.213 0.000 1.181 223 A CA 2.092 54.227 52.037 0.164 0.000 0.623 223 A CB -0.832 18.229 19.000 0.102 0.000 0.818 223 A HN 0.443 nan 8.150 nan 0.000 0.443 224 S N -0.853 115.000 115.700 0.254 0.000 2.383 224 S HA -0.132 4.338 4.470 0.000 0.000 0.227 224 S C 2.074 176.803 174.600 0.214 0.000 1.026 224 S CA 1.573 59.921 58.200 0.247 0.000 0.981 224 S CB -0.253 63.080 63.200 0.223 0.000 0.818 224 S HN 0.631 nan 8.310 nan 0.000 0.472 225 R N 0.993 121.586 120.500 0.155 0.000 2.119 225 R HA 0.084 4.424 4.340 0.000 0.000 0.222 225 R C 1.372 177.834 176.300 0.269 0.000 1.088 225 R CA 1.297 57.413 56.100 0.027 0.000 0.984 225 R CB -0.569 29.849 30.300 0.197 0.000 0.884 225 R HN 0.401 nan 8.270 nan 0.000 0.447 226 G N -0.779 108.289 108.800 0.446 0.000 2.141 226 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 226 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 226 G C 0.310 175.429 174.900 0.366 0.000 0.982 226 G CA 0.285 45.685 45.100 0.500 0.000 0.662 226 G HN 0.614 nan 8.290 nan 0.000 0.527 227 C N -0.993 118.497 119.300 0.316 0.000 2.335 227 C HA 0.903 5.363 4.460 0.000 0.000 0.363 227 C C 0.766 175.809 174.990 0.088 0.000 1.198 227 C CA -0.929 58.169 59.018 0.135 0.000 2.279 227 C CB 1.817 29.668 27.740 0.184 0.000 2.334 227 C HN 0.979 nan 8.230 nan 0.000 0.559 228 V N 2.305 122.224 119.914 0.009 0.000 2.487 228 V HA 0.622 4.742 4.120 0.000 0.000 0.298 228 V C -0.568 175.516 176.094 -0.018 0.000 1.028 228 V CA -0.228 62.075 62.300 0.007 0.000 0.860 228 V CB 1.760 33.573 31.823 -0.016 0.000 0.991 228 V HN 0.910 nan 8.190 nan 0.000 0.427 229 V N 8.389 128.300 119.914 -0.005 0.000 2.347 229 V HA 0.486 4.606 4.120 0.000 0.000 0.280 229 V C -0.027 176.044 176.094 -0.039 0.000 1.021 229 V CA -0.337 61.948 62.300 -0.024 0.000 0.847 229 V CB 1.361 33.176 31.823 -0.013 0.000 0.990 229 V HN 0.712 nan 8.190 nan 0.000 0.444 230 I N 4.790 125.314 120.570 -0.076 0.000 2.306 230 I HA 0.639 4.809 4.170 0.000 0.000 0.288 230 I C 0.445 176.512 176.117 -0.083 0.000 1.036 230 I CA -0.150 61.087 61.300 -0.105 0.000 1.221 230 I CB 1.249 39.135 38.000 -0.190 0.000 1.385 230 I HN 0.639 nan 8.210 nan 0.000 0.472 231 A N 4.542 127.338 122.820 -0.039 0.000 2.304 231 A HA 0.576 4.896 4.320 0.000 0.000 0.314 231 A C -0.077 177.513 177.584 0.010 0.000 1.187 231 A CA -0.467 51.574 52.037 0.007 0.000 0.810 231 A CB 1.302 20.331 19.000 0.048 0.000 1.183 231 A HN 0.560 nan 8.150 nan 0.000 0.487 232 S N 1.962 117.674 115.700 0.020 0.000 2.531 232 S HA 0.397 4.868 4.470 0.000 0.000 0.279 232 S C 0.466 175.110 174.600 0.074 0.000 1.305 232 S CA -0.267 57.958 58.200 0.041 0.000 1.058 232 S CB 0.049 63.279 63.200 0.050 0.000 0.899 232 S HN 0.649 nan 8.310 nan 0.000 0.493 233 L N 5.109 126.378 121.223 0.075 0.000 2.644 233 L HA 0.865 5.205 4.340 0.000 0.000 0.187 233 L C 0.673 177.589 176.870 0.077 0.000 1.767 233 L CA 1.043 55.931 54.840 0.081 0.000 3.065 233 L CB -0.324 41.780 42.059 0.076 0.000 2.923 233 L HN 0.906 nan 8.230 nan 0.000 0.799 234 G N 0.439 109.282 108.800 0.071 0.000 3.438 234 G HA2 0.046 4.006 3.960 0.000 0.000 0.684 234 G HA3 0.046 4.006 3.960 0.000 0.000 0.684 234 G C -2.910 172.019 174.900 0.050 0.000 1.192 234 G CA -0.546 44.590 45.100 0.060 0.000 1.013 234 G HN 0.410 nan 8.290 nan 0.000 0.530 235 P HA 0.283 nan 4.420 nan 0.000 0.278 235 P C 1.254 178.570 177.300 0.025 0.000 1.238 235 P CA 0.344 63.464 63.100 0.033 0.000 0.794 235 P CB 1.293 33.011 31.700 0.030 0.000 0.955 236 T N -0.775 113.790 114.554 0.019 0.000 2.770 236 T HA -0.019 4.331 4.350 0.000 0.000 0.258 236 T C 1.103 175.808 174.700 0.008 0.000 1.039 236 T CA 1.075 63.181 62.100 0.010 0.000 1.143 236 T CB -0.775 68.096 68.868 0.004 0.000 0.866 236 T HN 0.576 nan 8.240 nan 0.000 0.428 237 S N 0.754 116.459 115.700 0.009 0.000 2.745 237 S HA 0.488 4.958 4.470 0.000 0.000 0.292 237 S C -0.335 174.270 174.600 0.008 0.000 1.133 237 S CA -0.696 57.508 58.200 0.006 0.000 0.998 237 S CB 0.223 63.426 63.200 0.005 0.000 1.087 237 S HN 0.736 nan 8.310 nan 0.000 0.551 238 N N 0.203 118.906 118.700 0.006 0.000 4.088 238 N HA -0.118 4.622 4.740 0.000 0.000 0.318 238 N C -1.475 174.038 175.510 0.006 0.000 2.184 238 N CA 0.785 53.839 53.050 0.005 0.000 3.032 238 N CB -0.163 38.328 38.487 0.007 0.000 0.280 238 N HN 0.744 nan 8.380 nan 0.000 0.793 239 D N 0.478 120.880 120.400 0.003 0.000 2.402 239 D HA 0.052 4.692 4.640 0.000 0.000 0.216 239 D C 0.686 176.986 176.300 -0.000 0.000 1.128 239 D CA 0.003 54.003 54.000 0.001 0.000 0.833 239 D CB 0.141 40.939 40.800 -0.003 0.000 0.971 239 D HN 0.428 nan 8.370 nan 0.000 0.503 240 D N 0.887 121.288 120.400 0.002 0.000 1.825 240 D HA 0.003 4.644 4.640 0.000 0.000 0.312 240 D C 0.687 176.988 176.300 0.002 0.000 1.066 240 D CA 0.380 54.381 54.000 0.001 0.000 0.826 240 D CB 0.644 41.446 40.800 0.002 0.000 1.144 240 D HN -0.198 nan 8.370 nan 0.000 0.392 241 K N 0.662 121.065 120.400 0.004 0.000 2.618 241 K HA 0.223 4.543 4.320 0.000 0.000 0.207 241 K C 1.092 177.698 176.600 0.010 0.000 1.058 241 K CA -0.224 56.066 56.287 0.006 0.000 1.086 241 K CB 0.512 33.015 32.500 0.005 0.000 0.827 241 K HN 0.336 nan 8.250 nan 0.000 0.481 242 I N 1.303 121.879 120.570 0.011 0.000 2.928 242 I HA -0.152 4.018 4.170 0.000 0.000 0.266 242 I C 1.429 177.556 176.117 0.017 0.000 1.234 242 I CA 0.568 61.877 61.300 0.015 0.000 1.483 242 I CB 0.406 38.415 38.000 0.015 0.000 1.097 242 I HN -0.093 nan 8.210 nan 0.000 0.455 243 V N -2.017 117.905 119.914 0.014 0.000 3.488 243 V HA -0.056 4.064 4.120 0.000 0.000 0.273 243 V C 1.227 177.329 176.094 0.015 0.000 1.209 243 V CA 1.211 63.520 62.300 0.014 0.000 1.179 243 V CB -0.823 31.004 31.823 0.007 0.000 0.842 243 V HN 0.361 nan 8.190 nan 0.000 0.515 244 E N -0.582 119.628 120.200 0.016 0.000 2.508 244 E HA 0.325 4.675 4.350 0.000 0.000 0.217 244 E C 1.527 178.140 176.600 0.022 0.000 0.896 244 E CA 0.184 56.594 56.400 0.017 0.000 1.118 244 E CB 0.432 30.140 29.700 0.013 0.000 1.133 244 E HN 0.526 nan 8.360 nan 0.000 0.526 245 L N 0.775 122.012 121.223 0.023 0.000 2.044 245 L HA -0.096 4.244 4.340 0.000 0.000 0.205 245 L C 2.054 178.944 176.870 0.033 0.000 1.075 245 L CA 1.230 56.086 54.840 0.027 0.000 0.747 245 L CB -0.015 42.059 42.059 0.025 0.000 0.903 245 L HN 0.170 nan 8.230 nan 0.000 0.435 246 V N -2.473 117.462 119.914 0.035 0.000 2.488 246 V HA -0.104 4.016 4.120 0.000 0.000 0.246 246 V C 1.581 177.699 176.094 0.041 0.000 1.046 246 V CA 0.749 63.074 62.300 0.041 0.000 1.053 246 V CB -0.822 31.027 31.823 0.044 0.000 0.679 246 V HN 0.264 nan 8.190 nan 0.000 0.458 247 K N -0.347 120.074 120.400 0.036 0.000 2.132 247 K HA 0.087 4.407 4.320 0.000 0.000 0.240 247 K C 1.149 177.766 176.600 0.029 0.000 1.036 247 K CA 0.483 56.789 56.287 0.033 0.000 0.888 247 K CB 0.259 32.776 32.500 0.028 0.000 1.071 247 K HN 0.384 nan 8.250 nan 0.000 0.502 248 E N -1.303 118.912 120.200 0.025 0.000 5.279 248 E HA -0.354 3.997 4.350 0.000 0.000 0.177 248 E C 1.068 177.684 176.600 0.027 0.000 1.169 248 E CA 1.993 58.406 56.400 0.023 0.000 1.892 248 E CB -1.617 28.096 29.700 0.021 0.000 1.841 248 E HN 0.708 nan 8.360 nan 0.000 0.361 249 A N 0.370 123.209 122.820 0.032 0.000 2.216 249 A HA 0.018 4.338 4.320 0.000 0.000 0.214 249 A C 2.241 179.844 177.584 0.032 0.000 1.160 249 A CA 1.885 53.944 52.037 0.036 0.000 0.725 249 A CB -0.121 18.906 19.000 0.045 0.000 0.784 249 A HN 0.277 nan 8.150 nan 0.000 0.472 250 S N -1.455 114.263 115.700 0.031 0.000 2.591 250 S HA 0.086 4.556 4.470 0.000 0.000 0.235 250 S C 1.818 176.430 174.600 0.021 0.000 1.074 250 S CA 0.201 58.419 58.200 0.030 0.000 0.925 250 S CB -0.170 63.052 63.200 0.036 0.000 0.818 250 S HN 0.619 nan 8.310 nan 0.000 0.535 251 R N 1.729 122.240 120.500 0.019 0.000 2.328 251 R HA -0.010 4.331 4.340 0.000 0.000 0.207 251 R C 1.972 178.277 176.300 0.009 0.000 1.056 251 R CA 1.289 57.396 56.100 0.011 0.000 1.016 251 R CB -0.029 30.276 30.300 0.010 0.000 0.872 251 R HN 0.494 nan 8.270 nan 0.000 0.471 252 S N -1.259 114.449 115.700 0.013 0.000 2.545 252 S HA 0.092 4.562 4.470 0.000 0.000 0.232 252 S C 1.278 175.882 174.600 0.007 0.000 1.070 252 S CA -0.154 58.053 58.200 0.011 0.000 0.923 252 S CB 0.173 63.384 63.200 0.017 0.000 0.806 252 S HN 0.211 nan 8.310 nan 0.000 0.506 253 N N 2.433 121.136 118.700 0.006 0.000 2.412 253 N HA 0.170 4.910 4.740 0.000 0.000 0.184 253 N C 0.181 175.693 175.510 0.005 0.000 1.101 253 N CA 0.608 53.657 53.050 -0.002 0.000 0.881 253 N CB 0.605 39.087 38.487 -0.008 0.000 0.969 253 N HN 0.677 nan 8.380 nan 0.000 0.459 254 S N -1.440 114.265 115.700 0.008 0.000 2.509 254 S HA 0.354 4.824 4.470 0.000 0.000 0.297 254 S C 1.062 175.664 174.600 0.004 0.000 1.118 254 S CA -0.599 57.606 58.200 0.010 0.000 1.074 254 S CB 1.948 65.156 63.200 0.013 0.000 1.038 254 S HN 0.009 nan 8.310 nan 0.000 0.498 255 T N 2.516 117.075 114.554 0.007 0.000 2.812 255 T HA 0.123 4.473 4.350 0.000 0.000 0.264 255 T C 0.469 175.161 174.700 -0.013 0.000 1.042 255 T CA 0.832 62.930 62.100 -0.003 0.000 1.140 255 T CB -0.190 68.686 68.868 0.013 0.000 0.870 255 T HN 0.653 nan 8.240 nan 0.000 0.445 256 S N -0.111 115.591 115.700 0.003 0.000 2.570 256 S HA 0.703 5.173 4.470 0.000 0.000 0.286 256 S C -1.186 173.417 174.600 0.005 0.000 1.099 256 S CA -0.816 57.384 58.200 -0.000 0.000 0.913 256 S CB 2.130 65.346 63.200 0.028 0.000 1.085 256 S HN 0.179 nan 8.310 nan 0.000 0.480 257 L N 2.081 123.303 121.223 -0.001 0.000 2.365 257 L HA 0.695 5.035 4.340 0.000 0.000 0.273 257 L C -1.392 175.487 176.870 0.016 0.000 1.000 257 L CA -0.799 54.048 54.840 0.012 0.000 0.819 257 L CB 1.860 43.926 42.059 0.013 0.000 1.284 257 L HN 0.403 nan 8.230 nan 0.000 0.418 258 V N 4.998 124.938 119.914 0.044 0.000 2.444 258 V HA 0.522 4.642 4.120 0.000 0.000 0.294 258 V C -0.194 176.035 176.094 0.225 0.000 1.022 258 V CA -0.392 61.962 62.300 0.089 0.000 0.850 258 V CB 1.804 33.627 31.823 0.000 0.000 0.992 258 V HN 0.492 nan 8.190 nan 0.000 0.426 259 I N 3.243 123.978 120.570 0.274 0.000 2.545 259 I HA 0.511 4.681 4.170 0.000 0.000 0.292 259 I C 0.487 176.700 176.117 0.160 0.000 1.040 259 I CA -0.594 60.846 61.300 0.232 0.000 1.068 259 I CB 2.486 40.535 38.000 0.081 0.000 1.251 259 I HN 0.663 nan 8.210 nan 0.000 0.424 260 S N 2.628 118.223 115.700 -0.175 0.000 2.585 260 S HA 0.473 4.944 4.470 0.000 0.000 0.273 260 S C 0.150 174.532 174.600 -0.362 0.000 1.339 260 S CA -0.498 57.250 58.200 -0.753 0.000 1.028 260 S CB 1.208 63.779 63.200 -1.048 0.000 0.906 260 S HN 0.785 nan 8.310 nan 0.000 0.528 261 T N -1.821 112.508 114.554 -0.374 0.000 2.870 261 T HA 0.457 4.807 4.350 0.000 0.000 0.277 261 T C 0.189 174.775 174.700 -0.191 0.000 1.000 261 T CA -0.231 61.747 62.100 -0.203 0.000 0.982 261 T CB 0.568 69.352 68.868 -0.139 0.000 1.249 261 T HN 0.570 nan 8.240 nan 0.000 0.589 262 D N -0.424 119.905 120.400 -0.118 0.000 2.347 262 D HA 0.082 4.723 4.640 0.000 0.000 0.215 262 D C 0.502 176.753 176.300 -0.082 0.000 0.976 262 D CA 0.029 53.974 54.000 -0.091 0.000 0.884 262 D CB -0.509 40.257 40.800 -0.058 0.000 0.915 262 D HN 0.316 nan 8.370 nan 0.000 0.526 263 V N 1.807 121.668 119.914 -0.089 0.000 2.432 263 V HA 0.107 4.228 4.120 0.000 0.000 0.275 263 V C 0.073 176.118 176.094 -0.082 0.000 1.043 263 V CA -0.910 61.354 62.300 -0.061 0.000 0.925 263 V CB 1.278 33.081 31.823 -0.033 0.000 0.985 263 V HN 0.024 nan 8.190 nan 0.000 0.466 264 D N 3.801 124.176 120.400 -0.042 0.000 2.458 264 D HA 0.298 4.938 4.640 0.000 0.000 0.243 264 D C 1.293 177.594 176.300 0.002 0.000 1.146 264 D CA 1.539 55.525 54.000 -0.025 0.000 0.877 264 D CB 1.147 41.961 40.800 0.023 0.000 1.176 264 D HN 0.962 nan 8.370 nan 0.000 0.461 265 G N 2.324 111.126 108.800 0.004 0.000 2.189 265 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 265 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 265 G C 0.381 175.334 174.900 0.089 0.000 0.975 265 G CA 0.605 45.755 45.100 0.084 0.000 0.644 265 G HN 0.600 nan 8.290 nan 0.000 0.537 266 E N -0.498 119.653 120.200 -0.081 0.000 2.191 266 E HA 0.570 4.920 4.350 0.000 0.000 0.278 266 E C -0.637 175.835 176.600 -0.212 0.000 0.972 266 E CA -1.093 55.295 56.400 -0.020 0.000 0.804 266 E CB 0.733 30.423 29.700 -0.017 0.000 1.110 266 E HN 0.280 nan 8.360 nan 0.000 0.394 267 W N 1.732 123.023 121.300 -0.015 0.000 2.950 267 W HA 0.360 5.020 4.660 0.000 0.000 0.340 267 W C -0.481 176.008 176.519 -0.050 0.000 1.139 267 W CA -0.613 56.715 57.345 -0.029 0.000 1.188 267 W CB 1.622 31.061 29.460 -0.034 0.000 1.426 267 W HN 0.383 nan 8.180 nan 0.000 0.531 268 Q N 1.166 121.063 119.800 0.162 0.000 2.316 268 Q HA 0.618 4.958 4.340 0.000 0.000 0.264 268 Q C -1.179 174.798 176.000 -0.038 0.000 0.987 268 Q CA -0.713 55.103 55.803 0.022 0.000 0.852 268 Q CB 2.237 30.974 28.738 -0.003 0.000 1.287 268 Q HN 0.329 nan 8.270 nan 0.000 0.448 269 V N 4.675 124.445 119.914 -0.240 0.000 2.370 269 V HA 0.377 4.497 4.120 0.000 0.000 0.283 269 V C -0.811 175.130 176.094 -0.254 0.000 1.023 269 V CA -0.707 61.408 62.300 -0.308 0.000 0.857 269 V CB 1.125 32.560 31.823 -0.647 0.000 0.985 269 V HN 0.580 nan 8.190 nan 0.000 0.443 270 L N 4.704 125.852 121.223 -0.125 0.000 2.319 270 L HA 0.620 4.960 4.340 0.000 0.000 0.281 270 L C 0.261 177.084 176.870 -0.079 0.000 1.005 270 L CA 0.167 54.955 54.840 -0.087 0.000 0.828 270 L CB 1.837 43.867 42.059 -0.050 0.000 1.227 270 L HN 0.602 nan 8.230 nan 0.000 0.415 271 T N 2.592 117.086 114.554 -0.100 0.000 2.792 271 T HA 0.469 4.819 4.350 0.000 0.000 0.280 271 T C 0.072 174.660 174.700 -0.185 0.000 0.990 271 T CA -0.731 61.290 62.100 -0.132 0.000 0.960 271 T CB 1.094 69.865 68.868 -0.162 0.000 0.939 271 T HN 0.340 nan 8.240 nan 0.000 0.439 272 R N 2.134 122.535 120.500 -0.165 0.000 2.248 272 R HA 0.238 4.579 4.340 0.000 0.000 0.337 272 R C 1.501 177.612 176.300 -0.315 0.000 1.085 272 R CA -0.211 55.779 56.100 -0.183 0.000 0.934 272 R CB 0.259 30.497 30.300 -0.104 0.000 1.034 272 R HN 0.783 nan 8.270 nan 0.000 0.465 273 T N -0.854 113.428 114.554 -0.454 0.000 3.113 273 T HA 0.208 4.559 4.350 0.000 0.000 0.256 273 T C 0.879 175.350 174.700 -0.381 0.000 1.131 273 T CA 0.295 61.924 62.100 -0.786 0.000 1.074 273 T CB 0.418 68.671 68.868 -1.026 0.000 0.944 273 T HN 0.671 nan 8.240 nan 0.000 0.516 274 G N 0.483 109.158 108.800 -0.208 0.000 2.321 274 G HA2 0.280 4.241 3.960 0.000 0.000 0.298 274 G HA3 0.280 4.241 3.960 0.000 0.000 0.298 274 G C -1.697 173.162 174.900 -0.069 0.000 1.385 274 G CA -0.921 44.111 45.100 -0.113 0.000 0.856 274 G HN 0.329 nan 8.290 nan 0.000 0.584 275 E N 0.068 120.238 120.200 -0.050 0.000 2.498 275 E HA 0.385 4.736 4.350 0.000 0.000 0.252 275 E C 1.432 178.028 176.600 -0.007 0.000 1.025 275 E CA 1.101 57.488 56.400 -0.022 0.000 0.938 275 E CB -0.192 29.498 29.700 -0.016 0.000 0.947 275 E HN 2.220 nan 8.360 nan 0.000 0.478 276 G N 4.046 112.852 108.800 0.011 0.000 2.175 276 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 276 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 276 G C 0.203 175.117 174.900 0.024 0.000 0.979 276 G CA 0.612 45.730 45.100 0.031 0.000 0.663 276 G HN 0.471 nan 8.290 nan 0.000 0.533 277 L N -0.533 120.693 121.223 0.006 0.000 2.400 277 L HA 0.459 4.799 4.340 0.000 0.000 0.264 277 L C 1.161 178.033 176.870 0.003 0.000 1.061 277 L CA -1.072 53.783 54.840 0.026 0.000 0.799 277 L CB 0.566 42.645 42.059 0.033 0.000 1.240 277 L HN 0.147 nan 8.230 nan 0.000 0.461 278 Q N 0.733 120.551 119.800 0.030 0.000 2.361 278 Q HA 0.124 4.464 4.340 0.000 0.000 0.276 278 Q C -0.750 175.220 176.000 -0.049 0.000 1.022 278 Q CA 0.195 56.003 55.803 0.010 0.000 0.898 278 Q CB 0.583 29.350 28.738 0.049 0.000 1.246 278 Q HN 0.351 nan 8.270 nan 0.000 0.410 279 R N 2.334 122.805 120.500 -0.048 0.000 2.265 279 R HA 0.342 4.682 4.340 0.000 0.000 0.314 279 R C -0.452 175.813 176.300 -0.059 0.000 1.053 279 R CA -0.260 55.794 56.100 -0.076 0.000 0.931 279 R CB 0.518 30.786 30.300 -0.054 0.000 1.024 279 R HN 0.419 nan 8.270 nan 0.000 0.457 280 L N 1.112 122.283 121.223 -0.087 0.000 2.352 280 L HA 0.499 4.839 4.340 0.000 0.000 0.269 280 L C 0.451 177.305 176.870 -0.027 0.000 1.034 280 L CA -0.592 54.229 54.840 -0.032 0.000 0.806 280 L CB 1.970 44.018 42.059 -0.018 0.000 1.244 280 L HN 0.510 nan 8.230 nan 0.000 0.447 281 T N 1.013 115.573 114.554 0.010 0.000 2.886 281 T HA 0.532 4.883 4.350 0.000 0.000 0.292 281 T C -1.153 173.570 174.700 0.039 0.000 1.012 281 T CA -0.458 61.631 62.100 -0.018 0.000 0.982 281 T CB 0.594 69.453 68.868 -0.014 0.000 1.018 281 T HN 0.824 nan 8.240 nan 0.000 0.451 282 H N 0.716 119.726 119.070 -0.100 0.000 2.990 282 H HA 0.640 5.197 4.556 0.000 0.000 0.343 282 H C -1.607 173.662 175.328 -0.098 0.000 1.270 282 H CA -0.662 55.295 56.048 -0.151 0.000 1.118 282 H CB 1.668 31.147 29.762 -0.472 0.000 1.861 282 H HN 0.545 nan 8.280 nan 0.000 0.544 283 T N 1.437 116.040 114.554 0.082 0.000 2.885 283 T HA 0.494 4.844 4.350 0.000 0.000 0.285 283 T C -1.179 173.633 174.700 0.186 0.000 1.019 283 T CA -0.622 61.529 62.100 0.084 0.000 1.010 283 T CB 0.808 69.730 68.868 0.090 0.000 1.022 283 T HN 0.308 nan 8.240 nan 0.000 0.466 284 L N 4.483 125.816 121.223 0.183 0.000 2.346 284 L HA 0.569 4.909 4.340 0.000 0.000 0.276 284 L C -0.369 176.620 176.870 0.198 0.000 1.006 284 L CA -0.539 54.430 54.840 0.214 0.000 0.817 284 L CB 1.981 44.160 42.059 0.199 0.000 1.272 284 L HN 0.593 nan 8.230 nan 0.000 0.421 285 Q N 2.007 121.899 119.800 0.152 0.000 2.312 285 Q HA 0.764 5.104 4.340 0.000 0.000 0.263 285 Q C -0.284 175.620 176.000 -0.160 0.000 0.995 285 Q CA -0.509 55.357 55.803 0.105 0.000 0.853 285 Q CB 2.314 31.190 28.738 0.230 0.000 1.300 285 Q HN 0.728 nan 8.270 nan 0.000 0.448 286 T N -1.888 112.547 114.554 -0.198 0.000 2.900 286 T HA 0.822 5.172 4.350 0.000 0.000 0.303 286 T C -0.544 173.984 174.700 -0.287 0.000 1.142 286 T CA -0.738 61.140 62.100 -0.369 0.000 1.007 286 T CB 1.762 70.542 68.868 -0.147 0.000 1.156 286 T HN 0.582 nan 8.240 nan 0.000 0.490 287 S N 0.698 116.221 115.700 -0.296 0.000 2.556 287 S HA 0.662 5.132 4.470 0.000 0.000 0.271 287 S C -1.703 172.815 174.600 -0.137 0.000 1.135 287 S CA -1.025 57.133 58.200 -0.070 0.000 0.858 287 S CB 0.823 64.132 63.200 0.181 0.000 1.114 287 S HN 0.717 nan 8.310 nan 0.000 0.468 288 Y N 1.053 121.394 120.300 0.069 0.000 2.308 288 Y HA 0.636 5.186 4.550 0.000 0.000 0.329 288 Y C 1.265 177.194 175.900 0.049 0.000 1.111 288 Y CA 0.564 58.697 58.100 0.055 0.000 1.179 288 Y CB 1.361 39.852 38.460 0.052 0.000 1.201 288 Y HN 1.086 nan 8.280 nan 0.000 0.483 289 G N 1.337 110.249 108.800 0.186 0.000 2.782 289 G HA2 0.229 4.189 3.960 0.000 0.000 0.201 289 G HA3 0.229 4.189 3.960 0.000 0.000 0.201 289 G C -0.915 174.031 174.900 0.078 0.000 1.374 289 G CA -0.751 44.414 45.100 0.109 0.000 1.039 289 G HN 0.572 nan 8.290 nan 0.000 0.576 290 E N -0.274 119.924 120.200 -0.005 0.000 2.383 290 E HA 0.116 4.466 4.350 0.000 0.000 0.264 290 E C -0.228 176.319 176.600 -0.088 0.000 1.050 290 E CA -0.322 55.991 56.400 -0.144 0.000 0.896 290 E CB 0.100 29.636 29.700 -0.274 0.000 0.982 290 E HN 0.545 nan 8.360 nan 0.000 0.424 291 H N 2.139 121.235 119.070 0.044 0.000 2.713 291 H HA -0.164 4.392 4.556 0.000 0.000 0.311 291 H C 0.132 175.495 175.328 0.058 0.000 1.175 291 H CA 0.838 56.907 56.048 0.034 0.000 1.143 291 H CB -2.124 27.651 29.762 0.023 0.000 1.434 291 H HN 0.585 nan 8.280 nan 0.000 0.418 292 S N -2.740 113.057 115.700 0.162 0.000 3.521 292 S HA -0.178 4.292 4.470 0.000 0.000 0.328 292 S C 0.770 175.566 174.600 0.325 0.000 1.165 292 S CA 0.706 59.045 58.200 0.231 0.000 0.941 292 S CB -1.189 62.081 63.200 0.117 0.000 0.951 292 S HN 0.389 nan 8.310 nan 0.000 0.539 293 V N 1.847 121.896 119.914 0.224 0.000 2.455 293 V HA 0.339 4.460 4.120 0.000 0.000 0.273 293 V C 0.331 176.484 176.094 0.098 0.000 1.045 293 V CA -0.310 62.075 62.300 0.141 0.000 0.976 293 V CB 1.199 33.082 31.823 0.100 0.000 0.993 293 V HN 0.433 nan 8.190 nan 0.000 0.475 294 L N 5.985 127.206 121.223 -0.004 0.000 2.312 294 L HA 0.553 4.893 4.340 0.000 0.000 0.281 294 L C 0.345 177.142 176.870 -0.122 0.000 1.070 294 L CA 0.834 55.559 54.840 -0.192 0.000 0.805 294 L CB 1.678 43.540 42.059 -0.328 0.000 1.174 294 L HN 0.699 nan 8.230 nan 0.000 0.434 295 T N 5.855 120.331 114.554 -0.129 0.000 2.829 295 T HA 0.549 4.899 4.350 0.000 0.000 0.280 295 T C -0.162 174.447 174.700 -0.151 0.000 0.999 295 T CA -0.238 61.825 62.100 -0.063 0.000 0.983 295 T CB 0.907 69.799 68.868 0.040 0.000 0.968 295 T HN 0.385 nan 8.240 nan 0.000 0.446 296 I N 4.212 124.751 120.570 -0.052 0.000 2.325 296 I HA 0.226 4.396 4.170 0.000 0.000 0.291 296 I C 0.411 176.586 176.117 0.097 0.000 1.019 296 I CA -0.899 60.387 61.300 -0.024 0.000 1.302 296 I CB 0.494 38.569 38.000 0.125 0.000 1.401 296 I HN 0.525 nan 8.210 nan 0.000 0.485 297 H N 4.788 123.926 119.070 0.113 0.000 2.707 297 H HA 0.205 4.761 4.556 0.000 0.000 0.359 297 H C 0.495 175.850 175.328 0.044 0.000 1.113 297 H CA -0.067 56.025 56.048 0.073 0.000 1.422 297 H CB 1.078 30.876 29.762 0.060 0.000 1.443 297 H HN 0.587 nan 8.280 nan 0.000 0.591 298 T N 0.248 114.867 114.554 0.108 0.000 3.447 298 T HA -0.029 4.321 4.350 0.000 0.000 0.218 298 T C 1.544 176.228 174.700 -0.027 0.000 0.972 298 T CA 0.272 62.343 62.100 -0.048 0.000 1.264 298 T CB -0.032 68.690 68.868 -0.244 0.000 1.284 298 T HN 0.455 nan 8.240 nan 0.000 0.361 299 S N 1.161 116.833 115.700 -0.047 0.000 2.710 299 S HA 0.502 4.972 4.470 0.000 0.000 0.224 299 S C 0.100 174.681 174.600 -0.031 0.000 0.948 299 S CA 0.532 58.703 58.200 -0.049 0.000 0.949 299 S CB -0.927 62.238 63.200 -0.058 0.000 0.778 299 S HN 0.660 nan 8.310 nan 0.000 0.498 300 K N 0.000 120.387 120.400 -0.022 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543