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 2gug_1_D DATA FIRST_RESID 1 DATA SEQUENCE AKVLCVLYDD PVDGYPKTYA RDDLPKIDHY PGGQTLPTPK AIDFTPGQLL DATA SEQUENCE GSVSGELGLR KYLESNGHTL VVTSDKDGPD SVFERELVDA DVVISQPFWP DATA SEQUENCE AYLTPERIAK AKNLKLALTA GIGSDHVDLQ SAIDRNVTVA EVTYCNSISV DATA SEQUENCE AEHVVMMILS LVRNYLPSHE WARKGGWNIA DCVSHAYDLE AMHVGTVAAG DATA SEQUENCE RIGLAVLRRL APFDVHLHYT DRHRLPESVE KELNLTWHAT REDMYPVCDV DATA SEQUENCE VTLNCPXXXX XXXMINDETL KLFKRGAYIV NTARGKLCDR DAVARALESG DATA SEQUENCE RLAGYAGDVW FPQPAPKDHP WRTMPYNGMT PHISGTTLTA QARYAAGTRE DATA SEQUENCE ILEXFFEGRP IRDEYLIVQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.691 177.584 0.178 0.000 1.274 1 A CA 0.000 52.190 52.037 0.254 0.000 0.836 1 A CB 0.000 19.210 19.000 0.350 0.000 0.831 2 K N 1.473 121.959 120.400 0.143 0.000 2.253 2 K HA 0.606 4.927 4.320 0.001 0.000 0.277 2 K C -1.253 175.416 176.600 0.115 0.000 1.053 2 K CA -0.322 56.027 56.287 0.103 0.000 0.892 2 K CB 1.037 33.580 32.500 0.072 0.000 1.102 2 K HN 0.500 nan 8.250 nan 0.000 0.469 3 V N 5.852 125.830 119.914 0.107 0.000 2.398 3 V HA 0.293 4.414 4.120 0.001 0.000 0.286 3 V C -0.650 175.501 176.094 0.095 0.000 1.026 3 V CA -0.973 61.394 62.300 0.111 0.000 0.868 3 V CB 1.289 33.189 31.823 0.129 0.000 0.982 3 V HN 0.617 nan 8.190 nan 0.000 0.443 4 L N 6.269 127.554 121.223 0.103 0.000 2.298 4 L HA 0.631 4.972 4.340 0.001 0.000 0.284 4 L C -0.591 176.370 176.870 0.152 0.000 1.013 4 L CA 0.056 54.975 54.840 0.131 0.000 0.824 4 L CB 1.067 43.213 42.059 0.145 0.000 1.221 4 L HN 0.796 nan 8.230 nan 0.000 0.418 5 C N 5.754 125.130 119.300 0.128 0.000 2.340 5 C HA 0.773 5.234 4.460 0.001 0.000 0.323 5 C C -0.512 174.529 174.990 0.086 0.000 1.260 5 C CA -0.526 58.546 59.018 0.089 0.000 1.464 5 C CB 0.757 28.535 27.740 0.063 0.000 2.156 5 C HN 0.630 nan 8.230 nan 0.000 0.476 6 V N 7.836 127.782 119.914 0.052 0.000 2.398 6 V HA 0.593 4.713 4.120 0.001 0.000 0.286 6 V C -0.122 176.001 176.094 0.048 0.000 1.026 6 V CA -0.223 62.106 62.300 0.049 0.000 0.868 6 V CB 1.276 33.053 31.823 -0.077 0.000 0.982 6 V HN 0.780 nan 8.190 nan 0.000 0.443 7 L N 4.479 125.736 121.223 0.057 0.000 2.424 7 L HA 0.581 4.922 4.340 0.001 0.000 0.258 7 L C -0.644 176.071 176.870 -0.260 0.000 0.995 7 L CA -1.021 53.740 54.840 -0.132 0.000 0.821 7 L CB 2.347 44.280 42.059 -0.211 0.000 1.383 7 L HN 0.720 nan 8.230 nan 0.000 0.410 8 Y N -1.383 118.731 120.300 -0.310 0.000 2.258 8 Y HA 0.310 4.860 4.550 0.000 0.000 0.345 8 Y C 0.254 175.834 175.900 -0.533 0.000 1.303 8 Y CA -0.944 56.651 58.100 -0.842 0.000 1.537 8 Y CB -0.127 37.940 38.460 -0.656 0.000 1.383 8 Y HN 0.395 nan 8.280 nan 0.000 0.606 9 D N 0.565 120.739 120.400 -0.376 0.000 2.361 9 D HA 0.051 4.692 4.640 0.001 0.000 0.239 9 D C -0.429 175.861 176.300 -0.017 0.000 1.200 9 D CA -0.010 53.880 54.000 -0.183 0.000 0.915 9 D CB 0.307 40.983 40.800 -0.207 0.000 1.170 9 D HN 0.505 nan 8.370 nan 0.000 0.444 10 D N 0.050 120.454 120.400 0.007 0.000 2.371 10 D HA 0.198 4.839 4.640 0.001 0.000 0.242 10 D C -1.983 174.334 176.300 0.027 0.000 1.218 10 D CA -0.879 53.165 54.000 0.074 0.000 0.945 10 D CB -0.275 40.590 40.800 0.108 0.000 1.137 10 D HN 0.077 nan 8.370 nan 0.000 0.464 11 P HA -0.071 nan 4.420 nan 0.000 0.269 11 P C 1.257 178.545 177.300 -0.020 0.000 1.211 11 P CA -0.231 62.855 63.100 -0.023 0.000 0.781 11 P CB 0.482 32.152 31.700 -0.051 0.000 0.877 12 V N -1.304 118.592 119.914 -0.031 0.000 2.332 12 V HA -0.207 3.914 4.120 0.001 0.000 0.248 12 V C 1.033 177.117 176.094 -0.018 0.000 1.055 12 V CA 1.984 64.269 62.300 -0.025 0.000 1.038 12 V CB -0.998 30.809 31.823 -0.027 0.000 0.651 12 V HN 0.417 nan 8.190 nan 0.000 0.450 13 D N 1.333 121.719 120.400 -0.023 0.000 2.370 13 D HA 0.414 5.055 4.640 0.001 0.000 0.230 13 D C 0.975 177.266 176.300 -0.016 0.000 1.143 13 D CA 1.086 55.073 54.000 -0.021 0.000 0.834 13 D CB 0.225 41.008 40.800 -0.030 0.000 0.944 13 D HN 0.848 nan 8.370 nan 0.000 0.504 14 G N 1.107 109.906 108.800 -0.001 0.000 2.663 14 G HA2 -0.257 3.704 3.960 0.001 0.000 0.686 14 G HA3 -0.257 3.704 3.960 0.001 0.000 0.686 14 G C -0.712 174.214 174.900 0.043 0.000 1.246 14 G CA -1.052 44.068 45.100 0.032 0.000 0.795 14 G HN 0.198 nan 8.290 nan 0.000 0.627 15 Y N 2.080 122.363 120.300 -0.029 0.000 2.712 15 Y HA 0.407 4.957 4.550 0.001 0.000 0.333 15 Y C -1.270 174.597 175.900 -0.055 0.000 1.225 15 Y CA -0.204 57.882 58.100 -0.024 0.000 1.499 15 Y CB 0.439 38.895 38.460 -0.005 0.000 1.288 15 Y HN 0.528 nan 8.280 nan 0.000 0.575 16 P HA -0.007 nan 4.420 nan 0.000 0.265 16 P C -0.255 176.805 177.300 -0.401 0.000 1.193 16 P CA 0.138 62.905 63.100 -0.555 0.000 0.765 16 P CB 0.709 31.887 31.700 -0.870 0.000 0.823 17 K N 0.493 120.731 120.400 -0.269 0.000 2.284 17 K HA 0.083 4.404 4.320 0.001 0.000 0.198 17 K C 0.918 177.400 176.600 -0.197 0.000 1.048 17 K CA 0.962 57.169 56.287 -0.134 0.000 0.987 17 K CB -0.031 32.431 32.500 -0.064 0.000 0.800 17 K HN 0.606 nan 8.250 nan 0.000 0.486 18 T N -2.054 112.272 114.554 -0.380 0.000 2.838 18 T HA 0.607 4.958 4.350 0.001 0.000 0.292 18 T C -1.038 173.231 174.700 -0.720 0.000 1.113 18 T CA -0.822 61.071 62.100 -0.346 0.000 1.008 18 T CB 1.338 70.113 68.868 -0.155 0.000 1.259 18 T HN -0.057 nan 8.240 nan 0.000 0.520 19 Y N -1.141 119.136 120.300 -0.037 0.000 2.553 19 Y HA 0.670 5.221 4.550 0.001 0.000 0.347 19 Y C 1.268 177.152 175.900 -0.027 0.000 1.019 19 Y CA -0.998 57.078 58.100 -0.042 0.000 1.032 19 Y CB 1.888 40.326 38.460 -0.037 0.000 1.284 19 Y HN 0.883 nan 8.280 nan 0.000 0.466 20 A N 2.042 124.943 122.820 0.136 0.000 2.070 20 A HA -0.036 4.285 4.320 0.001 0.000 0.220 20 A C 0.789 178.414 177.584 0.068 0.000 1.159 20 A CA 1.454 53.533 52.037 0.070 0.000 0.656 20 A CB -0.498 18.532 19.000 0.049 0.000 0.800 20 A HN 0.730 nan 8.150 nan 0.000 0.453 21 R N -2.965 117.588 120.500 0.089 0.000 2.795 21 R HA 0.499 4.840 4.340 0.001 0.000 0.268 21 R C -1.256 175.073 176.300 0.049 0.000 1.041 21 R CA -0.447 55.684 56.100 0.051 0.000 0.927 21 R CB 0.416 30.732 30.300 0.026 0.000 1.235 21 R HN -0.062 nan 8.270 nan 0.000 0.463 22 D N -0.572 119.843 120.400 0.026 0.000 2.423 22 D HA 0.092 4.733 4.640 0.001 0.000 0.208 22 D C -0.555 175.744 176.300 -0.002 0.000 1.068 22 D CA 0.857 54.870 54.000 0.020 0.000 0.860 22 D CB 0.503 41.316 40.800 0.022 0.000 0.992 22 D HN 0.594 nan 8.370 nan 0.000 0.504 23 D N -0.701 119.694 120.400 -0.009 0.000 2.768 23 D HA 0.284 4.925 4.640 0.001 0.000 0.327 23 D C -0.903 175.384 176.300 -0.020 0.000 1.302 23 D CA -0.655 53.334 54.000 -0.017 0.000 0.897 23 D CB 0.910 41.703 40.800 -0.012 0.000 1.420 23 D HN -0.187 nan 8.370 nan 0.000 0.494 24 L N -0.482 120.729 121.223 -0.019 0.000 2.322 24 L HA 0.619 4.960 4.340 0.001 0.000 0.269 24 L C -2.066 174.794 176.870 -0.017 0.000 1.012 24 L CA -1.934 52.894 54.840 -0.020 0.000 0.815 24 L CB 1.487 43.533 42.059 -0.022 0.000 1.295 24 L HN 0.299 nan 8.230 nan 0.000 0.438 25 P HA 0.027 nan 4.420 nan 0.000 0.267 25 P C -0.992 176.292 177.300 -0.027 0.000 1.200 25 P CA -0.329 62.759 63.100 -0.020 0.000 0.772 25 P CB 0.412 32.101 31.700 -0.018 0.000 0.855 26 K N 2.857 123.238 120.400 -0.030 0.000 2.297 26 K HA 0.367 4.688 4.320 0.001 0.000 0.286 26 K C -0.899 175.667 176.600 -0.056 0.000 1.053 26 K CA 0.247 56.511 56.287 -0.039 0.000 0.940 26 K CB -0.374 32.108 32.500 -0.031 0.000 1.019 26 K HN 0.335 nan 8.250 nan 0.000 0.475 27 I N 4.483 125.006 120.570 -0.079 0.000 2.466 27 I HA 0.190 4.361 4.170 0.001 0.000 0.289 27 I C 0.316 176.351 176.117 -0.136 0.000 1.026 27 I CA -0.700 60.524 61.300 -0.127 0.000 1.078 27 I CB 2.129 40.030 38.000 -0.165 0.000 1.249 27 I HN 0.727 nan 8.210 nan 0.000 0.429 28 D N 3.422 123.756 120.400 -0.110 0.000 2.144 28 D HA -0.010 4.631 4.640 0.001 0.000 0.207 28 D C 0.231 176.507 176.300 -0.040 0.000 0.970 28 D CA 1.518 55.504 54.000 -0.023 0.000 0.853 28 D CB 0.254 41.127 40.800 0.122 0.000 1.007 28 D HN 0.716 nan 8.370 nan 0.000 0.469 29 H N -2.597 116.337 119.070 -0.225 0.000 2.941 29 H HA 0.452 5.009 4.556 0.001 0.000 0.344 29 H C -1.290 173.806 175.328 -0.387 0.000 1.235 29 H CA -1.068 54.808 56.048 -0.287 0.000 1.149 29 H CB 0.483 30.162 29.762 -0.138 0.000 1.885 29 H HN -0.227 nan 8.280 nan 0.000 0.558 30 Y N -0.338 119.829 120.300 -0.222 0.000 2.354 30 Y HA 0.318 4.869 4.550 0.002 0.000 0.322 30 Y C -2.115 173.580 175.900 -0.342 0.000 1.253 30 Y CA -2.758 55.019 58.100 -0.538 0.000 1.272 30 Y CB 0.437 38.245 38.460 -1.086 0.000 1.255 30 Y HN 0.530 nan 8.280 nan 0.000 0.500 31 P HA 0.076 nan 4.420 nan 0.000 0.262 31 P C 0.561 177.954 177.300 0.155 0.000 1.182 31 P CA 1.842 64.967 63.100 0.041 0.000 0.761 31 P CB 0.379 32.141 31.700 0.103 0.000 0.795 32 G N 2.460 111.368 108.800 0.179 0.000 2.176 32 G HA2 -0.101 3.860 3.960 0.001 0.000 0.253 32 G HA3 -0.101 3.860 3.960 0.001 0.000 0.253 32 G C 0.848 175.838 174.900 0.150 0.000 0.979 32 G CA 0.224 45.422 45.100 0.162 0.000 0.641 32 G HN 1.036 nan 8.290 nan 0.000 0.530 33 G N -0.950 107.971 108.800 0.202 0.000 2.259 33 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 33 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 33 G C 0.346 175.317 174.900 0.118 0.000 1.001 33 G CA 1.079 46.241 45.100 0.103 0.000 0.627 33 G HN 1.576 nan 8.290 nan 0.000 0.501 34 Q N 2.256 122.167 119.800 0.185 0.000 2.315 34 Q HA 0.407 4.748 4.340 0.001 0.000 0.289 34 Q C 0.932 177.050 176.000 0.197 0.000 1.044 34 Q CA 0.897 56.831 55.803 0.218 0.000 0.920 34 Q CB 0.275 29.223 28.738 0.351 0.000 1.214 34 Q HN 0.585 nan 8.270 nan 0.000 0.392 35 T N 1.367 115.993 114.554 0.120 0.000 2.913 35 T HA 0.377 4.727 4.350 0.001 0.000 0.287 35 T C 0.189 174.908 174.700 0.032 0.000 1.008 35 T CA -0.975 61.145 62.100 0.034 0.000 1.067 35 T CB 0.752 69.631 68.868 0.019 0.000 0.996 35 T HN 0.435 nan 8.240 nan 0.000 0.513 36 L N 2.605 123.746 121.223 -0.136 0.000 2.473 36 L HA 0.326 4.667 4.340 0.001 0.000 0.268 36 L C -1.882 175.051 176.870 0.106 0.000 1.215 36 L CA -1.488 53.295 54.840 -0.095 0.000 0.823 36 L CB -0.699 41.239 42.059 -0.202 0.000 1.099 36 L HN 0.568 nan 8.230 nan 0.000 0.483 37 P HA 0.018 nan 4.420 nan 0.000 0.266 37 P C -0.696 176.684 177.300 0.133 0.000 1.186 37 P CA 0.207 63.448 63.100 0.235 0.000 0.767 37 P CB 0.233 32.069 31.700 0.227 0.000 0.820 38 T N -0.205 114.429 114.554 0.134 0.000 3.444 38 T HA 0.332 4.683 4.350 0.001 0.000 0.265 38 T C -2.403 172.331 174.700 0.057 0.000 1.537 38 T CA -1.985 60.158 62.100 0.073 0.000 1.530 38 T CB -0.416 68.488 68.868 0.060 0.000 0.958 38 T HN 0.199 nan 8.240 nan 0.000 0.684 39 P HA 0.119 nan 4.420 nan 0.000 0.270 39 P C 0.927 178.209 177.300 -0.029 0.000 1.223 39 P CA -0.424 62.669 63.100 -0.012 0.000 0.785 39 P CB 1.327 32.991 31.700 -0.060 0.000 0.923 40 K N 0.327 120.705 120.400 -0.036 0.000 2.103 40 K HA -0.054 4.267 4.320 0.001 0.000 0.207 40 K C 0.544 177.116 176.600 -0.047 0.000 1.048 40 K CA 1.404 57.679 56.287 -0.021 0.000 0.930 40 K CB -0.121 32.383 32.500 0.008 0.000 0.716 40 K HN 0.658 nan 8.250 nan 0.000 0.444 41 A N -0.080 122.685 122.820 -0.092 0.000 2.586 41 A HA 0.530 4.850 4.320 0.001 0.000 0.290 41 A C -1.370 176.105 177.584 -0.182 0.000 1.086 41 A CA -0.947 51.021 52.037 -0.114 0.000 0.665 41 A CB 0.831 19.785 19.000 -0.076 0.000 1.279 41 A HN 0.217 nan 8.150 nan 0.000 0.423 42 I N -2.219 118.200 120.570 -0.251 0.000 2.740 42 I HA 0.704 4.875 4.170 0.001 0.000 0.303 42 I C -0.880 175.024 176.117 -0.356 0.000 1.044 42 I CA -0.628 60.420 61.300 -0.420 0.000 1.064 42 I CB 2.334 39.810 38.000 -0.873 0.000 1.249 42 I HN 0.326 nan 8.210 nan 0.000 0.433 43 D N 3.322 123.556 120.400 -0.278 0.000 2.593 43 D HA 0.262 4.903 4.640 0.001 0.000 0.241 43 D C -0.873 175.437 176.300 0.016 0.000 1.257 43 D CA 0.382 54.335 54.000 -0.078 0.000 0.828 43 D CB 0.484 41.317 40.800 0.056 0.000 1.049 43 D HN 0.447 nan 8.370 nan 0.000 0.490 44 F N -1.630 118.316 119.950 -0.007 0.000 2.613 44 F HA 0.565 5.093 4.527 0.002 0.000 0.314 44 F C -0.283 175.496 175.800 -0.035 0.000 1.075 44 F CA -1.183 56.808 58.000 -0.015 0.000 0.945 44 F CB 0.675 39.661 39.000 -0.024 0.000 1.310 44 F HN -0.435 nan 8.300 nan 0.000 0.467 45 T N 3.231 117.913 114.554 0.214 0.000 2.728 45 T HA 0.375 4.726 4.350 0.001 0.000 0.296 45 T C -2.670 172.161 174.700 0.219 0.000 0.940 45 T CA -1.106 61.057 62.100 0.105 0.000 1.013 45 T CB 0.702 69.591 68.868 0.035 0.000 0.912 45 T HN 0.321 nan 8.240 nan 0.000 0.484 46 P HA 0.089 nan 4.420 nan 0.000 0.261 46 P C 1.054 178.339 177.300 -0.026 0.000 1.165 46 P CA 1.205 64.413 63.100 0.180 0.000 0.759 46 P CB 0.160 31.917 31.700 0.095 0.000 0.772 47 G N 1.504 110.222 108.800 -0.136 0.000 2.201 47 G HA2 -0.191 3.770 3.960 0.001 0.000 0.212 47 G HA3 -0.191 3.770 3.960 0.001 0.000 0.212 47 G C 0.128 174.680 174.900 -0.580 0.000 0.994 47 G CA -0.452 44.488 45.100 -0.268 0.000 0.644 47 G HN 0.552 nan 8.290 nan 0.000 0.508 48 Q N -0.350 119.113 119.800 -0.562 0.000 2.368 48 Q HA 0.565 4.905 4.340 0.001 0.000 0.237 48 Q C 0.164 175.950 176.000 -0.357 0.000 0.987 48 Q CA -0.809 54.534 55.803 -0.767 0.000 0.896 48 Q CB 1.417 29.978 28.738 -0.296 0.000 1.241 48 Q HN 0.303 nan 8.270 nan 0.000 0.485 49 L N 2.598 123.768 121.223 -0.088 0.000 2.530 49 L HA -0.018 4.323 4.340 0.001 0.000 0.273 49 L C -0.209 176.702 176.870 0.068 0.000 1.141 49 L CA 1.115 55.968 54.840 0.022 0.000 0.905 49 L CB -0.126 41.933 42.059 -0.001 0.000 1.202 49 L HN 0.675 nan 8.230 nan 0.000 0.473 50 L N 4.072 125.242 121.223 -0.088 0.000 2.717 50 L HA 0.295 4.636 4.340 0.001 0.000 0.239 50 L C 1.847 178.625 176.870 -0.153 0.000 1.086 50 L CA 0.590 55.333 54.840 -0.161 0.000 0.897 50 L CB -0.002 41.812 42.059 -0.409 0.000 1.214 50 L HN 0.773 nan 8.230 nan 0.000 0.508 51 G N -0.096 108.593 108.800 -0.184 0.000 2.880 51 G HA2 -0.018 3.943 3.960 0.001 0.000 0.209 51 G HA3 -0.018 3.943 3.960 0.001 0.000 0.209 51 G C 0.723 175.034 174.900 -0.982 0.000 1.157 51 G CA 0.541 45.401 45.100 -0.400 0.000 0.779 51 G HN 0.345 nan 8.290 nan 0.000 0.539 52 S N -0.650 114.718 115.700 -0.555 0.000 2.738 52 S HA 0.376 4.847 4.470 0.001 0.000 0.284 52 S C 1.738 176.227 174.600 -0.183 0.000 1.146 52 S CA 0.081 58.043 58.200 -0.396 0.000 0.997 52 S CB 1.405 64.605 63.200 -0.000 0.000 1.081 52 S HN 0.496 nan 8.310 nan 0.000 0.553 53 V N -0.748 119.091 119.914 -0.124 0.000 2.343 53 V HA -0.083 4.038 4.120 0.001 0.000 0.247 53 V C 1.981 178.013 176.094 -0.103 0.000 1.051 53 V CA 2.141 64.384 62.300 -0.095 0.000 1.036 53 V CB -1.741 30.042 31.823 -0.066 0.000 0.654 53 V HN 0.804 nan 8.190 nan 0.000 0.451 54 S N 0.970 116.589 115.700 -0.134 0.000 2.489 54 S HA 0.163 4.634 4.470 0.001 0.000 0.228 54 S C 1.902 176.233 174.600 -0.447 0.000 0.995 54 S CA 0.915 58.901 58.200 -0.356 0.000 0.934 54 S CB -0.096 62.743 63.200 -0.601 0.000 0.771 54 S HN 0.841 nan 8.310 nan 0.000 0.522 55 G N 1.128 109.818 108.800 -0.183 0.000 2.404 55 G HA2 -0.053 3.908 3.960 0.001 0.000 0.214 55 G HA3 -0.053 3.908 3.960 0.001 0.000 0.214 55 G C 0.237 175.102 174.900 -0.058 0.000 1.189 55 G CA 0.507 45.584 45.100 -0.038 0.000 0.789 55 G HN 0.533 nan 8.290 nan 0.000 0.533 56 E N -1.104 119.057 120.200 -0.065 0.000 2.957 56 E HA -0.195 4.156 4.350 0.001 0.000 0.287 56 E C 0.711 177.314 176.600 0.005 0.000 0.976 56 E CA 0.344 56.728 56.400 -0.028 0.000 0.907 56 E CB -1.919 27.775 29.700 -0.010 0.000 1.456 56 E HN 0.447 nan 8.360 nan 0.000 0.421 57 L N -2.434 118.769 121.223 -0.033 0.000 4.312 57 L HA -0.353 3.987 4.340 0.001 0.000 0.427 57 L C 1.166 178.050 176.870 0.022 0.000 1.149 57 L CA 1.006 55.824 54.840 -0.037 0.000 0.978 57 L CB -2.123 39.960 42.059 0.039 0.000 1.963 57 L HN 0.655 nan 8.230 nan 0.000 0.970 58 G N -0.657 108.179 108.800 0.060 0.000 2.249 58 G HA2 -0.317 3.644 3.960 0.001 0.000 0.273 58 G HA3 -0.317 3.644 3.960 0.001 0.000 0.273 58 G C 0.646 175.684 174.900 0.230 0.000 1.036 58 G CA 0.482 45.706 45.100 0.207 0.000 0.824 58 G HN 0.461 nan 8.290 nan 0.000 0.504 59 L N -1.415 119.916 121.223 0.180 0.000 2.416 59 L HA 0.189 4.530 4.340 0.001 0.000 0.216 59 L C 2.796 179.804 176.870 0.229 0.000 1.098 59 L CA 0.835 55.821 54.840 0.243 0.000 0.840 59 L CB -0.269 41.922 42.059 0.218 0.000 0.981 59 L HN 0.377 nan 8.230 nan 0.000 0.462 60 R N 1.052 121.637 120.500 0.142 0.000 2.096 60 R HA -0.189 4.152 4.340 0.001 0.000 0.229 60 R C 2.312 178.668 176.300 0.094 0.000 1.134 60 R CA 1.692 57.848 56.100 0.094 0.000 0.917 60 R CB -0.065 30.266 30.300 0.052 0.000 0.832 60 R HN 0.090 nan 8.270 nan 0.000 0.430 61 K N -0.601 119.860 120.400 0.102 0.000 2.127 61 K HA -0.256 4.064 4.320 0.001 0.000 0.208 61 K C 2.114 178.793 176.600 0.130 0.000 1.047 61 K CA 1.918 58.261 56.287 0.094 0.000 0.927 61 K CB -0.433 32.122 32.500 0.092 0.000 0.716 61 K HN 0.322 nan 8.250 nan 0.000 0.450 62 Y N 1.432 121.771 120.300 0.065 0.000 2.181 62 Y HA -0.173 4.378 4.550 0.001 0.000 0.288 62 Y C 1.783 177.743 175.900 0.099 0.000 1.146 62 Y CA 1.284 59.432 58.100 0.080 0.000 1.164 62 Y CB -0.362 38.159 38.460 0.101 0.000 0.982 62 Y HN -0.053 nan 8.280 nan 0.000 0.515 63 L N -0.116 120.999 121.223 -0.179 0.000 2.068 63 L HA -0.129 4.212 4.340 0.001 0.000 0.204 63 L C 2.437 179.213 176.870 -0.156 0.000 1.076 63 L CA 1.560 56.230 54.840 -0.285 0.000 0.753 63 L CB -0.508 41.522 42.059 -0.047 0.000 0.910 63 L HN 0.192 nan 8.230 nan 0.000 0.439 64 E N -0.066 120.088 120.200 -0.076 0.000 2.110 64 E HA -0.203 4.148 4.350 0.001 0.000 0.193 64 E C 2.137 178.676 176.600 -0.101 0.000 0.988 64 E CA 1.563 57.920 56.400 -0.071 0.000 0.804 64 E CB -0.112 29.571 29.700 -0.028 0.000 0.745 64 E HN 0.480 nan 8.360 nan 0.000 0.458 65 S N 0.539 116.188 115.700 -0.085 0.000 2.561 65 S HA 0.008 4.479 4.470 0.001 0.000 0.225 65 S C 1.263 175.790 174.600 -0.121 0.000 0.977 65 S CA 0.356 58.514 58.200 -0.070 0.000 0.926 65 S CB 0.072 63.266 63.200 -0.010 0.000 0.769 65 S HN 0.114 nan 8.310 nan 0.000 0.533 66 N N 0.810 119.382 118.700 -0.214 0.000 2.238 66 N HA 0.234 4.975 4.740 0.001 0.000 0.222 66 N C 1.054 176.231 175.510 -0.554 0.000 1.133 66 N CA 0.637 53.501 53.050 -0.311 0.000 0.854 66 N CB 0.856 39.172 38.487 -0.285 0.000 1.041 66 N HN 0.637 nan 8.380 nan 0.000 0.510 67 G N 0.719 109.281 108.800 -0.397 0.000 2.176 67 G HA2 -0.231 3.730 3.960 0.001 0.000 0.253 67 G HA3 -0.231 3.730 3.960 0.001 0.000 0.253 67 G C 0.126 174.767 174.900 -0.431 0.000 0.979 67 G CA 0.047 44.919 45.100 -0.379 0.000 0.641 67 G HN 0.439 nan 8.290 nan 0.000 0.530 68 H N 0.340 119.264 119.070 -0.243 0.000 2.546 68 H HA 0.547 5.104 4.556 0.001 0.000 0.365 68 H C 0.121 175.370 175.328 -0.132 0.000 1.220 68 H CA 0.764 56.672 56.048 -0.232 0.000 1.386 68 H CB 0.829 30.368 29.762 -0.371 0.000 1.510 68 H HN 0.120 nan 8.280 nan 0.000 0.591 69 T N 2.012 116.604 114.554 0.064 0.000 2.859 69 T HA 0.346 4.697 4.350 0.001 0.000 0.281 69 T C -0.398 174.336 174.700 0.056 0.000 1.005 69 T CA -0.646 61.478 62.100 0.039 0.000 1.025 69 T CB 0.908 69.794 68.868 0.030 0.000 0.977 69 T HN 0.224 nan 8.240 nan 0.000 0.458 70 L N 4.694 125.944 121.223 0.046 0.000 2.349 70 L HA 0.716 5.057 4.340 0.001 0.000 0.278 70 L C -1.239 175.660 176.870 0.049 0.000 0.996 70 L CA -0.531 54.343 54.840 0.057 0.000 0.825 70 L CB 1.361 43.456 42.059 0.060 0.000 1.243 70 L HN 0.405 nan 8.230 nan 0.000 0.412 71 V N 5.955 125.904 119.914 0.058 0.000 2.398 71 V HA 0.564 4.684 4.120 0.001 0.000 0.286 71 V C -0.271 175.865 176.094 0.069 0.000 1.026 71 V CA -0.576 61.758 62.300 0.056 0.000 0.868 71 V CB 1.741 33.598 31.823 0.057 0.000 0.982 71 V HN 0.562 nan 8.190 nan 0.000 0.443 72 V N 4.197 124.144 119.914 0.055 0.000 2.513 72 V HA 0.768 4.889 4.120 0.001 0.000 0.299 72 V C 0.047 176.178 176.094 0.061 0.000 1.035 72 V CA -0.151 62.180 62.300 0.051 0.000 0.889 72 V CB 2.006 33.839 31.823 0.017 0.000 0.988 72 V HN 0.964 nan 8.190 nan 0.000 0.440 73 T N 1.467 116.073 114.554 0.087 0.000 2.853 73 T HA 0.340 4.691 4.350 0.001 0.000 0.311 73 T C 0.688 175.468 174.700 0.134 0.000 1.307 73 T CA 0.274 62.436 62.100 0.104 0.000 1.019 73 T CB 1.982 70.935 68.868 0.141 0.000 1.264 73 T HN 0.812 nan 8.240 nan 0.000 0.497 74 S N 1.446 117.231 115.700 0.142 0.000 2.492 74 S HA 0.156 4.627 4.470 0.001 0.000 0.218 74 S C 0.558 175.426 174.600 0.448 0.000 1.016 74 S CA 0.233 58.598 58.200 0.276 0.000 0.916 74 S CB -0.154 63.066 63.200 0.034 0.000 0.791 74 S HN 0.696 nan 8.310 nan 0.000 0.513 75 D N 3.046 123.607 120.400 0.268 0.000 2.385 75 D HA 0.132 4.773 4.640 0.001 0.000 0.260 75 D C 0.967 177.400 176.300 0.222 0.000 1.326 75 D CA 0.137 54.276 54.000 0.231 0.000 1.023 75 D CB 0.484 41.381 40.800 0.162 0.000 1.083 75 D HN 0.384 nan 8.370 nan 0.000 0.517 76 K N 1.942 122.441 120.400 0.164 0.000 2.438 76 K HA 0.125 4.446 4.320 0.001 0.000 0.206 76 K C -0.670 175.962 176.600 0.052 0.000 1.081 76 K CA -0.196 56.139 56.287 0.078 0.000 1.053 76 K CB 0.280 32.668 32.500 -0.186 0.000 0.908 76 K HN 0.104 nan 8.250 nan 0.000 0.556 77 D N 1.896 122.317 120.400 0.035 0.000 2.280 77 D HA 0.472 5.113 4.640 0.001 0.000 0.243 77 D C 0.447 176.776 176.300 0.048 0.000 1.129 77 D CA 1.020 55.028 54.000 0.014 0.000 0.848 77 D CB 1.281 42.063 40.800 -0.029 0.000 1.107 77 D HN 0.441 nan 8.370 nan 0.000 0.471 78 G N 3.888 112.719 108.800 0.050 0.000 2.796 78 G HA2 -0.182 3.779 3.960 0.001 0.000 0.571 78 G HA3 -0.182 3.779 3.960 0.001 0.000 0.571 78 G C -2.158 172.782 174.900 0.067 0.000 1.370 78 G CA -0.850 44.277 45.100 0.045 0.000 0.856 78 G HN 0.357 nan 8.290 nan 0.000 0.538 79 P HA 0.178 nan 4.420 nan 0.000 0.240 79 P C 0.668 177.986 177.300 0.031 0.000 1.190 79 P CA 0.893 64.015 63.100 0.036 0.000 0.781 79 P CB 0.242 31.954 31.700 0.020 0.000 0.931 80 D N -0.401 120.020 120.400 0.034 0.000 2.400 80 D HA 0.039 4.680 4.640 0.001 0.000 0.243 80 D C 0.260 176.589 176.300 0.048 0.000 1.184 80 D CA 0.336 54.356 54.000 0.033 0.000 0.853 80 D CB -0.339 40.478 40.800 0.027 0.000 0.944 80 D HN 0.190 nan 8.370 nan 0.000 0.501 81 S N -1.877 113.862 115.700 0.065 0.000 2.593 81 S HA 0.302 4.773 4.470 0.001 0.000 0.297 81 S C 1.426 176.083 174.600 0.095 0.000 1.112 81 S CA -0.816 57.443 58.200 0.098 0.000 1.043 81 S CB 2.195 65.482 63.200 0.146 0.000 1.054 81 S HN -0.133 nan 8.310 nan 0.000 0.516 82 V N 1.558 121.538 119.914 0.111 0.000 2.324 82 V HA -0.156 3.965 4.120 0.001 0.000 0.250 82 V C 1.953 178.116 176.094 0.114 0.000 1.060 82 V CA 2.402 64.761 62.300 0.098 0.000 1.042 82 V CB -1.295 30.592 31.823 0.107 0.000 0.650 82 V HN 0.892 nan 8.190 nan 0.000 0.450 83 F N 1.480 121.459 119.950 0.048 0.000 2.043 83 F HA -0.254 4.272 4.527 -0.001 0.000 0.297 83 F C 2.487 178.308 175.800 0.034 0.000 1.121 83 F CA 2.450 60.476 58.000 0.043 0.000 1.199 83 F CB -0.483 38.544 39.000 0.045 0.000 0.968 83 F HN 0.211 nan 8.300 nan 0.000 0.478 84 E N 0.455 120.610 120.200 -0.076 0.000 2.058 84 E HA -0.279 4.072 4.350 0.001 0.000 0.194 84 E C 2.287 178.783 176.600 -0.175 0.000 0.997 84 E CA 2.185 58.490 56.400 -0.158 0.000 0.801 84 E CB -0.354 29.348 29.700 0.004 0.000 0.746 84 E HN 0.576 nan 8.360 nan 0.000 0.450 85 R N -0.311 120.136 120.500 -0.088 0.000 2.276 85 R HA 0.027 4.368 4.340 0.001 0.000 0.203 85 R C 1.195 177.445 176.300 -0.083 0.000 1.017 85 R CA 1.040 57.100 56.100 -0.067 0.000 1.010 85 R CB 0.059 30.345 30.300 -0.023 0.000 0.900 85 R HN 0.068 nan 8.270 nan 0.000 0.469 86 E N 0.799 120.926 120.200 -0.122 0.000 2.452 86 E HA -0.004 4.347 4.350 0.001 0.000 0.197 86 E C 1.589 178.089 176.600 -0.167 0.000 1.022 86 E CA 0.053 56.391 56.400 -0.103 0.000 0.890 86 E CB 0.271 29.939 29.700 -0.052 0.000 0.918 86 E HN 0.242 nan 8.360 nan 0.000 0.496 87 L N 1.374 122.414 121.223 -0.306 0.000 2.201 87 L HA -0.117 4.224 4.340 0.001 0.000 0.212 87 L C 2.286 179.054 176.870 -0.171 0.000 1.105 87 L CA 0.983 55.609 54.840 -0.356 0.000 0.775 87 L CB -0.475 41.218 42.059 -0.611 0.000 0.913 87 L HN 0.013 nan 8.230 nan 0.000 0.440 88 V N -1.221 118.619 119.914 -0.123 0.000 2.370 88 V HA -0.219 3.902 4.120 0.001 0.000 0.252 88 V C 1.354 177.424 176.094 -0.040 0.000 1.068 88 V CA 2.176 64.436 62.300 -0.068 0.000 1.061 88 V CB -1.103 30.691 31.823 -0.049 0.000 0.656 88 V HN 0.741 nan 8.190 nan 0.000 0.455 89 D N -0.231 120.149 120.400 -0.033 0.000 2.563 89 D HA 0.438 5.079 4.640 0.001 0.000 0.237 89 D C 0.459 176.766 176.300 0.012 0.000 1.282 89 D CA 0.320 54.318 54.000 -0.004 0.000 0.816 89 D CB -0.056 40.744 40.800 0.000 0.000 1.066 89 D HN 0.761 nan 8.370 nan 0.000 0.501 90 A N 0.384 123.204 122.820 0.000 0.000 2.366 90 A HA 0.409 4.729 4.320 0.001 0.000 0.272 90 A C 0.310 177.924 177.584 0.049 0.000 1.135 90 A CA -0.367 51.684 52.037 0.023 0.000 0.804 90 A CB 0.611 19.608 19.000 -0.004 0.000 1.064 90 A HN -0.007 nan 8.150 nan 0.000 0.499 91 D N 0.681 121.136 120.400 0.091 0.000 2.216 91 D HA 0.132 4.773 4.640 0.001 0.000 0.208 91 D C 0.048 176.383 176.300 0.058 0.000 0.960 91 D CA 1.071 55.145 54.000 0.123 0.000 0.861 91 D CB 0.209 41.148 40.800 0.232 0.000 0.985 91 D HN 0.305 nan 8.370 nan 0.000 0.493 92 V N 1.141 121.080 119.914 0.042 0.000 2.555 92 V HA 0.412 4.533 4.120 0.001 0.000 0.302 92 V C -0.416 175.685 176.094 0.012 0.000 1.038 92 V CA -0.867 61.401 62.300 -0.054 0.000 0.887 92 V CB 2.385 34.155 31.823 -0.088 0.000 0.991 92 V HN -0.197 nan 8.190 nan 0.000 0.434 93 V N 6.021 125.938 119.914 0.004 0.000 2.448 93 V HA 0.566 4.687 4.120 0.001 0.000 0.295 93 V C -0.401 175.720 176.094 0.045 0.000 1.025 93 V CA -0.377 61.978 62.300 0.091 0.000 0.859 93 V CB 1.741 33.677 31.823 0.189 0.000 0.988 93 V HN 0.690 nan 8.190 nan 0.000 0.431 94 I N 4.467 125.071 120.570 0.056 0.000 2.509 94 I HA 0.745 4.916 4.170 0.001 0.000 0.293 94 I C -0.007 176.103 176.117 -0.012 0.000 1.020 94 I CA 0.027 61.332 61.300 0.009 0.000 1.088 94 I CB 2.230 40.235 38.000 0.009 0.000 1.267 94 I HN 0.794 nan 8.210 nan 0.000 0.430 95 S N 4.272 119.934 115.700 -0.065 0.000 2.656 95 S HA 0.594 5.065 4.470 0.001 0.000 0.273 95 S C -1.351 173.090 174.600 -0.264 0.000 1.168 95 S CA -1.025 57.081 58.200 -0.157 0.000 0.817 95 S CB 1.835 64.885 63.200 -0.251 0.000 1.146 95 S HN 0.568 nan 8.310 nan 0.000 0.475 96 Q N 0.432 120.071 119.800 -0.269 0.000 2.266 96 Q HA 0.442 4.783 4.340 0.001 0.000 0.261 96 Q C -2.090 173.602 176.000 -0.513 0.000 0.985 96 Q CA -2.431 53.175 55.803 -0.329 0.000 0.873 96 Q CB 1.538 30.264 28.738 -0.020 0.000 1.306 96 Q HN 0.397 nan 8.270 nan 0.000 0.447 97 P HA -0.173 nan 4.420 nan 0.000 0.217 97 P C 0.172 177.077 177.300 -0.659 0.000 1.148 97 P CA 1.397 64.034 63.100 -0.771 0.000 0.828 97 P CB 0.139 31.277 31.700 -0.937 0.000 0.783 98 F N -3.489 116.374 119.950 -0.146 0.000 2.604 98 F HA 0.039 4.567 4.527 0.001 0.000 0.298 98 F C 1.230 177.174 175.800 0.241 0.000 1.131 98 F CA 0.364 58.312 58.000 -0.087 0.000 1.457 98 F CB -0.472 38.462 39.000 -0.109 0.000 1.095 98 F HN 0.058 nan 8.300 nan 0.000 0.574 99 W N 3.226 124.521 121.300 -0.008 0.000 1.824 99 W HA 0.194 4.855 4.660 0.001 0.000 0.304 99 W C -3.232 173.136 176.519 -0.252 0.000 1.021 99 W CA -1.481 55.845 57.345 -0.032 0.000 1.088 99 W CB 1.212 30.759 29.460 0.144 0.000 1.089 99 W HN -0.244 nan 8.180 nan 0.000 0.296 100 P HA 0.323 nan 4.420 nan 0.000 0.285 100 P C -0.403 176.402 177.300 -0.824 0.000 1.259 100 P CA -0.017 62.595 63.100 -0.814 0.000 0.794 100 P CB 1.697 32.745 31.700 -1.087 0.000 0.940 101 A N 4.051 126.474 122.820 -0.662 0.000 2.316 101 A HA 0.366 4.687 4.320 0.001 0.000 0.311 101 A C -0.712 176.667 177.584 -0.342 0.000 1.339 101 A CA -0.455 51.114 52.037 -0.780 0.000 0.960 101 A CB -0.662 17.543 19.000 -1.326 0.000 1.152 101 A HN 0.422 nan 8.150 nan 0.000 0.547 102 Y N 2.036 122.260 120.300 -0.127 0.000 2.359 102 Y HA 0.278 4.829 4.550 0.001 0.000 0.334 102 Y C 0.415 176.358 175.900 0.073 0.000 1.058 102 Y CA 0.095 58.205 58.100 0.018 0.000 1.244 102 Y CB 0.932 39.386 38.460 -0.011 0.000 1.187 102 Y HN 0.523 nan 8.280 nan 0.000 0.510 103 L N 5.395 126.722 121.223 0.173 0.000 2.352 103 L HA 0.226 4.567 4.340 0.001 0.000 0.272 103 L C 0.460 177.389 176.870 0.099 0.000 1.109 103 L CA -0.622 54.302 54.840 0.141 0.000 0.952 103 L CB -0.403 41.687 42.059 0.052 0.000 1.314 103 L HN 0.695 nan 8.230 nan 0.000 0.427 104 T N -0.790 113.835 114.554 0.118 0.000 2.802 104 T HA 0.153 4.504 4.350 0.001 0.000 0.305 104 T C -1.734 172.990 174.700 0.039 0.000 1.053 104 T CA -1.445 60.693 62.100 0.064 0.000 1.058 104 T CB 0.765 69.662 68.868 0.048 0.000 0.988 104 T HN 0.177 nan 8.240 nan 0.000 0.539 105 P HA -0.091 nan 4.420 nan 0.000 0.215 105 P C 1.556 178.865 177.300 0.015 0.000 1.153 105 P CA 0.891 63.999 63.100 0.014 0.000 0.853 105 P CB 0.069 31.774 31.700 0.007 0.000 0.788 106 E N 0.144 120.354 120.200 0.016 0.000 2.058 106 E HA -0.194 4.157 4.350 0.001 0.000 0.194 106 E C 2.093 178.703 176.600 0.018 0.000 0.997 106 E CA 1.544 57.952 56.400 0.013 0.000 0.801 106 E CB -0.552 29.155 29.700 0.011 0.000 0.746 106 E HN 0.065 nan 8.360 nan 0.000 0.450 107 R N -0.448 120.073 120.500 0.035 0.000 2.092 107 R HA -0.002 4.339 4.340 0.001 0.000 0.231 107 R C 2.544 178.859 176.300 0.024 0.000 1.119 107 R CA 1.367 57.491 56.100 0.040 0.000 0.970 107 R CB -0.338 30.024 30.300 0.104 0.000 0.864 107 R HN 0.267 nan 8.270 nan 0.000 0.440 108 I N 0.402 120.989 120.570 0.028 0.000 2.394 108 I HA -0.241 3.930 4.170 0.001 0.000 0.251 108 I C 2.478 178.600 176.117 0.008 0.000 1.136 108 I CA 1.114 62.424 61.300 0.017 0.000 1.425 108 I CB -0.221 37.788 38.000 0.015 0.000 1.079 108 I HN 0.186 nan 8.210 nan 0.000 0.425 109 A N 0.390 123.214 122.820 0.007 0.000 1.872 109 A HA -0.218 4.102 4.320 0.001 0.000 0.214 109 A C 2.332 179.915 177.584 -0.002 0.000 1.187 109 A CA 1.475 53.514 52.037 0.004 0.000 0.614 109 A CB -0.481 18.521 19.000 0.004 0.000 0.826 109 A HN 0.263 nan 8.150 nan 0.000 0.442 110 K N -0.267 120.129 120.400 -0.007 0.000 2.218 110 K HA -0.110 4.211 4.320 0.001 0.000 0.205 110 K C 0.677 177.261 176.600 -0.027 0.000 1.046 110 K CA 1.044 57.320 56.287 -0.018 0.000 0.933 110 K CB -0.264 32.220 32.500 -0.026 0.000 0.728 110 K HN 0.415 nan 8.250 nan 0.000 0.454 111 A N 1.183 123.988 122.820 -0.024 0.000 2.910 111 A HA 0.155 4.476 4.320 0.001 0.000 0.316 111 A C 0.269 177.848 177.584 -0.008 0.000 1.493 111 A CA -0.368 51.651 52.037 -0.029 0.000 1.150 111 A CB 0.210 19.190 19.000 -0.033 0.000 1.159 111 A HN 0.186 nan 8.150 nan 0.000 0.526 112 K N 0.593 120.990 120.400 -0.005 0.000 2.360 112 K HA -0.079 4.242 4.320 0.001 0.000 0.201 112 K C 0.409 177.021 176.600 0.020 0.000 1.046 112 K CA 0.869 57.160 56.287 0.007 0.000 0.945 112 K CB 0.175 32.678 32.500 0.005 0.000 0.750 112 K HN 0.540 nan 8.250 nan 0.000 0.464 113 N N 0.516 119.231 118.700 0.024 0.000 2.184 113 N HA 0.015 4.756 4.740 0.001 0.000 0.206 113 N C -0.365 175.180 175.510 0.058 0.000 1.151 113 N CA -0.159 52.919 53.050 0.046 0.000 0.878 113 N CB 0.324 38.842 38.487 0.051 0.000 1.014 113 N HN 0.018 nan 8.380 nan 0.000 0.512 114 L N 1.646 122.891 121.223 0.037 0.000 2.562 114 L HA 0.031 4.371 4.340 0.001 0.000 0.271 114 L C 0.893 177.792 176.870 0.047 0.000 1.167 114 L CA 0.836 55.695 54.840 0.031 0.000 0.917 114 L CB 0.400 42.467 42.059 0.013 0.000 1.187 114 L HN -0.045 nan 8.230 nan 0.000 0.482 115 K N 4.374 124.809 120.400 0.058 0.000 2.391 115 K HA 0.323 4.644 4.320 0.001 0.000 0.197 115 K C -0.827 175.741 176.600 -0.055 0.000 1.087 115 K CA -0.159 56.193 56.287 0.108 0.000 1.012 115 K CB 0.553 33.264 32.500 0.351 0.000 0.925 115 K HN 0.410 nan 8.250 nan 0.000 0.547 116 L N 0.118 121.209 121.223 -0.219 0.000 2.526 116 L HA 0.563 4.904 4.340 0.001 0.000 0.263 116 L C -2.082 174.656 176.870 -0.221 0.000 0.943 116 L CA -0.713 53.902 54.840 -0.375 0.000 0.859 116 L CB 2.072 43.568 42.059 -0.938 0.000 1.313 116 L HN -0.030 nan 8.230 nan 0.000 0.406 117 A N 5.571 128.296 122.820 -0.158 0.000 2.311 117 A HA 0.713 5.033 4.320 0.001 0.000 0.306 117 A C -1.531 175.988 177.584 -0.108 0.000 1.189 117 A CA -0.394 51.581 52.037 -0.102 0.000 0.791 117 A CB 0.899 19.851 19.000 -0.080 0.000 1.172 117 A HN 0.777 nan 8.150 nan 0.000 0.481 118 L N 2.764 123.932 121.223 -0.093 0.000 2.296 118 L HA 0.530 4.870 4.340 0.001 0.000 0.286 118 L C -0.298 176.540 176.870 -0.053 0.000 1.023 118 L CA -0.267 54.516 54.840 -0.094 0.000 0.812 118 L CB 1.836 43.825 42.059 -0.118 0.000 1.223 118 L HN 0.684 nan 8.230 nan 0.000 0.421 119 T N 4.345 118.865 114.554 -0.058 0.000 2.729 119 T HA 0.334 4.685 4.350 0.001 0.000 0.296 119 T C 0.370 174.964 174.700 -0.178 0.000 0.928 119 T CA -0.354 61.703 62.100 -0.073 0.000 1.045 119 T CB 1.073 69.920 68.868 -0.036 0.000 0.902 119 T HN 0.661 nan 8.240 nan 0.000 0.500 120 A N 3.672 126.348 122.820 -0.241 0.000 2.915 120 A HA 0.680 5.001 4.320 0.001 0.000 0.292 120 A C 1.097 178.188 177.584 -0.821 0.000 1.632 120 A CA 0.175 52.010 52.037 -0.337 0.000 1.337 120 A CB -1.016 17.879 19.000 -0.175 0.000 1.111 120 A HN 1.250 nan 8.150 nan 0.000 0.569 121 G N 0.334 108.760 108.800 -0.624 0.000 2.278 121 G HA2 0.173 4.134 3.960 0.001 0.000 0.265 121 G HA3 0.173 4.134 3.960 0.001 0.000 0.265 121 G C -1.036 173.738 174.900 -0.211 0.000 1.329 121 G CA -0.643 44.161 45.100 -0.492 0.000 1.017 121 G HN 0.528 nan 8.290 nan 0.000 0.472 122 I N 1.471 121.946 120.570 -0.159 0.000 2.648 122 I HA 0.607 4.778 4.170 0.001 0.000 0.304 122 I C 1.093 177.162 176.117 -0.080 0.000 1.009 122 I CA 0.665 61.915 61.300 -0.083 0.000 1.114 122 I CB 1.282 39.260 38.000 -0.037 0.000 1.293 122 I HN 2.127 nan 8.210 nan 0.000 0.449 123 G N 3.999 112.775 108.800 -0.039 0.000 2.632 123 G HA2 -0.192 3.769 3.960 0.001 0.000 0.224 123 G HA3 -0.192 3.769 3.960 0.001 0.000 0.224 123 G C -0.161 174.745 174.900 0.009 0.000 1.341 123 G CA 0.053 45.145 45.100 -0.013 0.000 0.880 123 G HN 1.130 nan 8.290 nan 0.000 0.566 124 S N -1.470 114.248 115.700 0.030 0.000 2.885 124 S HA 0.335 4.806 4.470 0.001 0.000 0.238 124 S C 0.517 175.116 174.600 -0.001 0.000 0.766 124 S CA 0.959 59.156 58.200 -0.005 0.000 1.089 124 S CB 0.359 63.524 63.200 -0.059 0.000 1.396 124 S HN 1.530 nan 8.310 nan 0.000 0.509 125 D N 1.931 122.397 120.400 0.110 0.000 2.363 125 D HA -0.092 4.549 4.640 0.001 0.000 0.220 125 D C 1.164 177.561 176.300 0.161 0.000 0.994 125 D CA 1.057 55.118 54.000 0.101 0.000 0.890 125 D CB -0.852 40.004 40.800 0.093 0.000 0.906 125 D HN 0.896 nan 8.370 nan 0.000 0.530 126 H N -1.795 117.283 119.070 0.014 0.000 2.526 126 H HA 0.426 4.982 4.556 0.000 0.000 0.274 126 H C -0.389 174.998 175.328 0.098 0.000 0.999 126 H CA -0.544 55.549 56.048 0.074 0.000 1.157 126 H CB 0.116 29.642 29.762 -0.393 0.000 1.407 126 H HN -0.051 nan 8.280 nan 0.000 0.568 127 V N 1.780 121.492 119.914 -0.337 0.000 2.409 127 V HA 0.021 4.142 4.120 0.001 0.000 0.291 127 V C -0.072 175.966 176.094 -0.094 0.000 1.020 127 V CA -1.055 61.081 62.300 -0.273 0.000 0.848 127 V CB 1.656 33.247 31.823 -0.387 0.000 0.990 127 V HN 0.438 nan 8.190 nan 0.000 0.430 128 D N 4.660 125.037 120.400 -0.038 0.000 2.346 128 D HA 0.092 4.733 4.640 0.001 0.000 0.267 128 D C 1.162 177.447 176.300 -0.024 0.000 1.320 128 D CA -0.028 53.962 54.000 -0.017 0.000 0.951 128 D CB 0.919 41.718 40.800 -0.001 0.000 1.079 128 D HN 0.497 nan 8.370 nan 0.000 0.509 129 L N 2.923 124.132 121.223 -0.023 0.000 2.083 129 L HA -0.231 4.110 4.340 0.001 0.000 0.209 129 L C 2.442 179.308 176.870 -0.008 0.000 1.083 129 L CA 0.943 55.771 54.840 -0.019 0.000 0.752 129 L CB -0.385 41.667 42.059 -0.012 0.000 0.899 129 L HN 0.417 nan 8.230 nan 0.000 0.433 130 Q N 0.383 120.181 119.800 -0.003 0.000 2.002 130 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 130 Q C 2.385 178.386 176.000 0.002 0.000 0.988 130 Q CA 2.353 58.157 55.803 0.002 0.000 0.843 130 Q CB -0.299 28.441 28.738 0.004 0.000 0.908 130 Q HN 0.343 nan 8.270 nan 0.000 0.420 131 S N 0.271 115.972 115.700 0.001 0.000 2.380 131 S HA -0.265 4.206 4.470 0.001 0.000 0.229 131 S C 1.917 176.518 174.600 0.001 0.000 1.043 131 S CA 1.290 59.492 58.200 0.002 0.000 1.038 131 S CB -0.733 62.469 63.200 0.003 0.000 0.872 131 S HN 0.583 nan 8.310 nan 0.000 0.456 132 A N 1.300 124.117 122.820 -0.005 0.000 1.898 132 A HA 0.008 4.328 4.320 0.001 0.000 0.216 132 A C 2.068 179.653 177.584 0.002 0.000 1.181 132 A CA 1.028 53.061 52.037 -0.006 0.000 0.620 132 A CB -0.696 18.292 19.000 -0.021 0.000 0.819 132 A HN 0.456 nan 8.150 nan 0.000 0.442 133 I N 0.174 120.746 120.570 0.003 0.000 2.068 133 I HA -0.339 3.832 4.170 0.001 0.000 0.238 133 I C 2.085 178.209 176.117 0.011 0.000 1.046 133 I CA 1.942 63.248 61.300 0.009 0.000 1.306 133 I CB -0.658 37.346 38.000 0.008 0.000 1.023 133 I HN 0.278 nan 8.210 nan 0.000 0.399 134 D N 0.450 120.856 120.400 0.010 0.000 2.116 134 D HA -0.185 4.456 4.640 0.001 0.000 0.193 134 D C 2.067 178.375 176.300 0.013 0.000 0.998 134 D CA 1.260 55.266 54.000 0.011 0.000 0.836 134 D CB -0.294 40.511 40.800 0.009 0.000 0.951 134 D HN 0.154 nan 8.370 nan 0.000 0.449 135 R N 0.136 120.644 120.500 0.013 0.000 2.356 135 R HA 0.096 4.437 4.340 0.001 0.000 0.234 135 R C 0.044 176.357 176.300 0.023 0.000 0.929 135 R CA -0.102 56.008 56.100 0.016 0.000 1.084 135 R CB -0.531 29.777 30.300 0.014 0.000 1.105 135 R HN 0.180 nan 8.270 nan 0.000 0.515 136 N N -0.795 117.919 118.700 0.024 0.000 2.753 136 N HA -0.170 4.570 4.740 0.001 0.000 0.251 136 N C -0.808 174.727 175.510 0.041 0.000 1.097 136 N CA 0.562 53.632 53.050 0.033 0.000 0.786 136 N CB -0.623 37.886 38.487 0.038 0.000 1.137 136 N HN -0.088 nan 8.380 nan 0.000 0.566 137 V N 1.250 121.180 119.914 0.027 0.000 2.479 137 V HA 0.095 4.216 4.120 0.001 0.000 0.281 137 V C 1.049 177.148 176.094 0.009 0.000 1.031 137 V CA 0.138 62.447 62.300 0.015 0.000 1.038 137 V CB 1.106 32.926 31.823 -0.005 0.000 0.981 137 V HN 0.143 nan 8.190 nan 0.000 0.478 138 T N 5.100 119.662 114.554 0.012 0.000 2.919 138 T HA 0.362 4.713 4.350 0.001 0.000 0.302 138 T C -0.056 174.614 174.700 -0.050 0.000 1.031 138 T CA -0.166 61.935 62.100 0.001 0.000 1.127 138 T CB 1.077 69.963 68.868 0.029 0.000 0.952 138 T HN 0.430 nan 8.240 nan 0.000 0.540 139 V N 2.338 122.232 119.914 -0.034 0.000 2.444 139 V HA 0.744 4.865 4.120 0.001 0.000 0.294 139 V C 0.055 176.130 176.094 -0.032 0.000 1.022 139 V CA -0.798 61.471 62.300 -0.053 0.000 0.850 139 V CB 1.215 33.007 31.823 -0.052 0.000 0.992 139 V HN 1.132 nan 8.190 nan 0.000 0.426 140 A N 4.609 127.399 122.820 -0.050 0.000 2.430 140 A HA 1.022 5.343 4.320 0.001 0.000 0.300 140 A C -0.664 176.889 177.584 -0.051 0.000 1.124 140 A CA -0.676 51.349 52.037 -0.020 0.000 0.766 140 A CB 1.893 20.896 19.000 0.006 0.000 1.328 140 A HN 0.918 nan 8.150 nan 0.000 0.424 141 E N -0.434 119.740 120.200 -0.043 0.000 2.393 141 E HA 0.558 4.909 4.350 0.001 0.000 0.273 141 E C -1.477 175.015 176.600 -0.180 0.000 0.918 141 E CA -1.004 55.345 56.400 -0.086 0.000 0.773 141 E CB 1.773 31.454 29.700 -0.032 0.000 1.275 141 E HN 0.214 nan 8.360 nan 0.000 0.451 142 V N 2.200 121.984 119.914 -0.216 0.000 2.008 142 V HA 0.073 4.194 4.120 0.001 0.000 0.262 142 V C 0.042 176.139 176.094 0.006 0.000 1.580 142 V CA -0.303 61.829 62.300 -0.279 0.000 1.515 142 V CB -0.960 30.778 31.823 -0.141 0.000 1.474 142 V HN 0.731 nan 8.190 nan 0.000 0.504 143 T N 2.480 117.113 114.554 0.132 0.000 2.781 143 T HA -0.112 4.239 4.350 0.001 0.000 0.270 143 T C 0.678 175.430 174.700 0.086 0.000 1.022 143 T CA 0.919 63.097 62.100 0.130 0.000 1.144 143 T CB -0.195 68.795 68.868 0.203 0.000 1.039 143 T HN 0.739 nan 8.240 nan 0.000 0.494 144 Y N -0.900 119.281 120.300 -0.197 0.000 4.936 144 Y HA -0.356 4.195 4.550 0.001 0.000 0.260 144 Y C 2.066 177.667 175.900 -0.500 0.000 0.928 144 Y CA 0.660 58.446 58.100 -0.522 0.000 1.869 144 Y CB -2.175 35.625 38.460 -1.100 0.000 1.344 144 Y HN 0.979 nan 8.280 nan 0.000 0.521 145 C N 0.453 119.780 119.300 0.045 0.000 2.435 145 C HA 0.016 4.477 4.460 0.001 0.000 0.279 145 C C 1.670 176.820 174.990 0.267 0.000 1.321 145 C CA 1.344 60.505 59.018 0.238 0.000 1.752 145 C CB -0.876 27.048 27.740 0.307 0.000 1.959 145 C HN 0.741 nan 8.230 nan 0.000 0.500 146 N N 0.207 119.041 118.700 0.223 0.000 2.299 146 N HA 0.168 4.909 4.740 0.001 0.000 0.246 146 N C 0.698 176.312 175.510 0.174 0.000 1.254 146 N CA 0.281 53.461 53.050 0.217 0.000 0.879 146 N CB -0.622 38.024 38.487 0.266 0.000 1.214 146 N HN 0.383 nan 8.380 nan 0.000 0.510 147 S N 0.796 116.598 115.700 0.169 0.000 2.356 147 S HA 0.004 4.475 4.470 0.001 0.000 0.223 147 S C 1.674 176.375 174.600 0.167 0.000 1.032 147 S CA 0.697 58.976 58.200 0.132 0.000 1.005 147 S CB -0.080 63.157 63.200 0.061 0.000 0.867 147 S HN 0.276 nan 8.310 nan 0.000 0.449 148 I N 2.190 122.890 120.570 0.216 0.000 2.252 148 I HA -0.092 4.079 4.170 0.001 0.000 0.245 148 I C 2.356 178.552 176.117 0.132 0.000 1.102 148 I CA 0.994 62.397 61.300 0.172 0.000 1.385 148 I CB -1.873 36.229 38.000 0.170 0.000 1.064 148 I HN 0.208 nan 8.210 nan 0.000 0.414 149 S N 1.371 117.148 115.700 0.128 0.000 2.369 149 S HA -0.171 4.300 4.470 0.001 0.000 0.225 149 S C 2.272 176.933 174.600 0.102 0.000 1.043 149 S CA 1.649 59.906 58.200 0.095 0.000 1.074 149 S CB -0.846 62.393 63.200 0.065 0.000 0.962 149 S HN 0.280 nan 8.310 nan 0.000 0.433 150 V N 2.386 122.365 119.914 0.109 0.000 2.324 150 V HA -0.265 3.856 4.120 0.001 0.000 0.250 150 V C 2.719 178.894 176.094 0.136 0.000 1.060 150 V CA 1.817 64.192 62.300 0.125 0.000 1.042 150 V CB -1.420 30.480 31.823 0.129 0.000 0.650 150 V HN 0.593 nan 8.190 nan 0.000 0.450 151 A N -0.730 122.158 122.820 0.114 0.000 1.972 151 A HA -0.228 4.093 4.320 0.001 0.000 0.219 151 A C 2.205 179.838 177.584 0.083 0.000 1.169 151 A CA 1.816 53.909 52.037 0.092 0.000 0.635 151 A CB -0.409 18.647 19.000 0.092 0.000 0.810 151 A HN 0.644 nan 8.150 nan 0.000 0.446 152 E N -1.472 118.788 120.200 0.101 0.000 2.047 152 E HA -0.191 4.160 4.350 0.001 0.000 0.191 152 E C 1.970 178.626 176.600 0.093 0.000 0.987 152 E CA 1.144 57.596 56.400 0.086 0.000 0.799 152 E CB -0.269 29.487 29.700 0.094 0.000 0.752 152 E HN 0.778 nan 8.360 nan 0.000 0.449 153 H N 0.368 119.449 119.070 0.018 0.000 2.353 153 H HA -0.135 4.422 4.556 0.001 0.000 0.298 153 H C 2.000 177.321 175.328 -0.012 0.000 1.103 153 H CA 1.588 57.642 56.048 0.010 0.000 1.293 153 H CB -0.160 29.619 29.762 0.028 0.000 1.372 153 H HN -0.053 nan 8.280 nan 0.000 0.501 154 V N -0.755 119.204 119.914 0.076 0.000 2.261 154 V HA -0.245 3.876 4.120 0.001 0.000 0.246 154 V C 2.490 178.535 176.094 -0.082 0.000 1.047 154 V CA 1.732 64.026 62.300 -0.011 0.000 1.015 154 V CB -0.614 31.218 31.823 0.016 0.000 0.642 154 V HN 0.288 nan 8.190 nan 0.000 0.446 155 V N -0.389 119.476 119.914 -0.080 0.000 2.427 155 V HA -0.331 3.789 4.120 0.001 0.000 0.248 155 V C 2.306 178.293 176.094 -0.178 0.000 1.051 155 V CA 2.392 64.596 62.300 -0.161 0.000 1.048 155 V CB -0.614 31.114 31.823 -0.158 0.000 0.666 155 V HN 0.573 nan 8.190 nan 0.000 0.456 156 M N -0.623 118.901 119.600 -0.127 0.000 2.080 156 M HA -0.255 4.225 4.480 0.001 0.000 0.260 156 M C 2.228 178.439 176.300 -0.148 0.000 1.068 156 M CA 2.201 57.424 55.300 -0.128 0.000 1.109 156 M CB -0.149 32.369 32.600 -0.136 0.000 1.342 156 M HN 0.247 nan 8.290 nan 0.000 0.405 157 M N -0.076 119.416 119.600 -0.179 0.000 2.175 157 M HA -0.162 4.319 4.480 0.001 0.000 0.264 157 M C 2.062 178.264 176.300 -0.164 0.000 1.063 157 M CA 1.404 56.603 55.300 -0.168 0.000 1.119 157 M CB -0.511 31.976 32.600 -0.189 0.000 1.377 157 M HN 0.369 nan 8.290 nan 0.000 0.415 158 I N 0.540 120.999 120.570 -0.185 0.000 2.127 158 I HA -0.338 3.833 4.170 0.001 0.000 0.241 158 I C 2.326 178.285 176.117 -0.264 0.000 1.075 158 I CA 1.526 62.690 61.300 -0.227 0.000 1.334 158 I CB -0.509 37.351 38.000 -0.233 0.000 1.040 158 I HN 0.278 nan 8.210 nan 0.000 0.405 159 L N 0.012 121.088 121.223 -0.245 0.000 2.012 159 L HA -0.227 4.114 4.340 0.001 0.000 0.210 159 L C 2.719 179.503 176.870 -0.143 0.000 1.073 159 L CA 1.442 56.156 54.840 -0.211 0.000 0.748 159 L CB -0.586 41.358 42.059 -0.192 0.000 0.891 159 L HN 0.206 nan 8.230 nan 0.000 0.431 160 S N -0.080 115.569 115.700 -0.084 0.000 2.368 160 S HA -0.127 4.344 4.470 0.001 0.000 0.225 160 S C 1.960 176.574 174.600 0.023 0.000 1.030 160 S CA 1.103 59.327 58.200 0.041 0.000 0.999 160 S CB -0.295 62.969 63.200 0.107 0.000 0.844 160 S HN 0.263 nan 8.310 nan 0.000 0.459 161 L N 1.010 122.189 121.223 -0.073 0.000 1.970 161 L HA -0.116 4.225 4.340 0.001 0.000 0.212 161 L C 2.428 179.173 176.870 -0.208 0.000 1.071 161 L CA 1.213 56.006 54.840 -0.079 0.000 0.751 161 L CB -0.907 41.076 42.059 -0.128 0.000 0.889 161 L HN 0.208 nan 8.230 nan 0.000 0.432 162 V N -0.096 119.517 119.914 -0.501 0.000 2.332 162 V HA -0.275 3.845 4.120 0.001 0.000 0.248 162 V C 2.307 178.352 176.094 -0.082 0.000 1.055 162 V CA 1.811 63.807 62.300 -0.507 0.000 1.038 162 V CB -0.658 30.891 31.823 -0.457 0.000 0.651 162 V HN 0.443 nan 8.190 nan 0.000 0.450 163 R N -0.214 120.254 120.500 -0.053 0.000 2.317 163 R HA 0.135 4.476 4.340 0.001 0.000 0.208 163 R C 0.696 177.043 176.300 0.077 0.000 0.914 163 R CA 0.291 56.392 56.100 0.001 0.000 1.060 163 R CB -0.237 30.039 30.300 -0.040 0.000 1.015 163 R HN 0.522 nan 8.270 nan 0.000 0.498 164 N N -0.258 118.530 118.700 0.147 0.000 2.756 164 N HA -0.255 4.486 4.740 0.001 0.000 0.248 164 N C 0.055 175.719 175.510 0.257 0.000 1.062 164 N CA 0.242 53.435 53.050 0.238 0.000 0.696 164 N CB -1.282 37.357 38.487 0.253 0.000 0.946 164 N HN 0.329 nan 8.380 nan 0.000 0.548 165 Y N 0.305 120.647 120.300 0.070 0.000 2.206 165 Y HA 0.149 4.700 4.550 0.002 0.000 0.292 165 Y C 1.773 177.727 175.900 0.089 0.000 1.123 165 Y CA 1.774 59.909 58.100 0.057 0.000 1.142 165 Y CB -0.386 38.080 38.460 0.010 0.000 1.006 165 Y HN 0.353 nan 8.280 nan 0.000 0.518 166 L N 0.251 121.487 121.223 0.021 0.000 1.989 166 L HA -0.194 4.147 4.340 0.001 0.000 0.211 166 L C -0.288 176.564 176.870 -0.029 0.000 1.071 166 L CA 1.809 56.596 54.840 -0.089 0.000 0.749 166 L CB -2.122 39.909 42.059 -0.046 0.000 0.890 166 L HN 0.160 nan 8.230 nan 0.000 0.431 167 P HA -0.069 nan 4.420 nan 0.000 0.218 167 P C 1.772 179.138 177.300 0.109 0.000 1.149 167 P CA 1.145 64.243 63.100 -0.003 0.000 0.817 167 P CB 0.096 31.836 31.700 0.068 0.000 0.785 168 S N -1.029 114.795 115.700 0.206 0.000 2.353 168 S HA -0.244 4.226 4.470 0.001 0.000 0.222 168 S C 1.948 176.658 174.600 0.183 0.000 1.035 168 S CA 1.719 60.070 58.200 0.253 0.000 1.025 168 S CB -1.262 62.086 63.200 0.246 0.000 0.902 168 S HN 0.328 nan 8.310 nan 0.000 0.440 169 H N 1.569 120.625 119.070 -0.023 0.000 2.387 169 H HA -0.001 4.556 4.556 0.001 0.000 0.299 169 H C 2.130 177.423 175.328 -0.058 0.000 1.090 169 H CA 1.702 57.691 56.048 -0.099 0.000 1.332 169 H CB -0.139 29.409 29.762 -0.357 0.000 1.386 169 H HN 0.275 nan 8.280 nan 0.000 0.516 170 E N 0.034 120.123 120.200 -0.186 0.000 2.023 170 E HA -0.235 4.116 4.350 0.001 0.000 0.196 170 E C 2.234 178.706 176.600 -0.213 0.000 1.003 170 E CA 1.470 57.706 56.400 -0.274 0.000 0.809 170 E CB -0.722 28.791 29.700 -0.311 0.000 0.755 170 E HN 0.620 nan 8.360 nan 0.000 0.449 171 W N 1.020 122.264 121.300 -0.092 0.000 2.290 171 W HA -0.302 4.359 4.660 0.002 0.000 0.318 171 W C 2.660 179.149 176.519 -0.051 0.000 1.248 171 W CA 1.374 58.685 57.345 -0.057 0.000 1.263 171 W CB -0.541 28.892 29.460 -0.045 0.000 1.147 171 W HN 0.161 nan 8.180 nan 0.000 0.494 172 A N 0.035 122.934 122.820 0.132 0.000 1.902 172 A HA -0.221 4.099 4.320 0.001 0.000 0.217 172 A C 1.959 179.535 177.584 -0.012 0.000 1.181 172 A CA 1.922 54.002 52.037 0.073 0.000 0.623 172 A CB -0.902 18.127 19.000 0.047 0.000 0.818 172 A HN 0.361 nan 8.150 nan 0.000 0.443 173 R N -0.228 120.160 120.500 -0.186 0.000 2.115 173 R HA -0.050 4.291 4.340 0.001 0.000 0.230 173 R C 1.205 177.456 176.300 -0.081 0.000 1.111 173 R CA 1.571 57.554 56.100 -0.195 0.000 0.976 173 R CB -0.134 29.945 30.300 -0.367 0.000 0.870 173 R HN 0.419 nan 8.270 nan 0.000 0.445 174 K N -1.030 119.335 120.400 -0.059 0.000 2.437 174 K HA 0.140 4.461 4.320 0.001 0.000 0.198 174 K C 0.508 177.142 176.600 0.056 0.000 1.024 174 K CA 0.471 56.745 56.287 -0.021 0.000 1.148 174 K CB 0.919 33.374 32.500 -0.076 0.000 0.860 174 K HN 0.461 nan 8.250 nan 0.000 0.515 175 G N 0.589 109.441 108.800 0.088 0.000 2.199 175 G HA2 -0.267 3.694 3.960 0.001 0.000 0.254 175 G HA3 -0.267 3.694 3.960 0.001 0.000 0.254 175 G C 0.542 175.555 174.900 0.189 0.000 0.982 175 G CA -0.095 45.076 45.100 0.119 0.000 0.632 175 G HN 0.522 nan 8.290 nan 0.000 0.529 176 G N -2.039 106.926 108.800 0.276 0.000 2.570 176 G HA2 0.427 4.388 3.960 0.001 0.000 0.276 176 G HA3 0.427 4.388 3.960 0.001 0.000 0.276 176 G C 0.607 175.749 174.900 0.404 0.000 1.346 176 G CA 0.546 45.864 45.100 0.364 0.000 1.034 176 G HN 0.593 nan 8.290 nan 0.000 0.512 177 W N -1.552 119.750 121.300 0.003 0.000 5.384 177 W HA -0.012 4.649 4.660 0.001 0.000 0.169 177 W C 0.067 176.459 176.519 -0.211 0.000 2.358 177 W CA 0.312 57.621 57.345 -0.059 0.000 2.043 177 W CB 0.071 29.499 29.460 -0.054 0.000 0.884 177 W HN 0.619 nan 8.180 nan 0.000 1.055 178 N N 1.561 120.140 118.700 -0.202 0.000 2.714 178 N HA -0.266 4.475 4.740 0.001 0.000 0.252 178 N C 0.442 175.631 175.510 -0.534 0.000 1.014 178 N CA 1.017 53.730 53.050 -0.561 0.000 0.735 178 N CB -1.449 36.235 38.487 -1.338 0.000 0.924 178 N HN 0.202 nan 8.380 nan 0.000 0.540 179 I N -0.446 119.897 120.570 -0.378 0.000 2.113 179 I HA -0.407 3.764 4.170 0.001 0.000 0.242 179 I C 2.434 178.413 176.117 -0.230 0.000 1.057 179 I CA 2.091 63.201 61.300 -0.316 0.000 1.314 179 I CB -0.311 37.563 38.000 -0.210 0.000 1.022 179 I HN 0.597 nan 8.210 nan 0.000 0.408 180 A N -0.035 122.672 122.820 -0.188 0.000 1.930 180 A HA -0.207 4.114 4.320 0.001 0.000 0.217 180 A C 1.986 179.497 177.584 -0.123 0.000 1.175 180 A CA 1.860 53.821 52.037 -0.127 0.000 0.627 180 A CB -0.574 18.372 19.000 -0.090 0.000 0.815 180 A HN 0.439 nan 8.150 nan 0.000 0.443 181 D N -0.064 120.203 120.400 -0.221 0.000 2.117 181 D HA -0.142 4.499 4.640 0.001 0.000 0.197 181 D C 2.083 178.394 176.300 0.017 0.000 0.987 181 D CA 1.639 55.556 54.000 -0.139 0.000 0.829 181 D CB -0.459 40.052 40.800 -0.483 0.000 0.961 181 D HN 0.483 nan 8.370 nan 0.000 0.460 182 C N 0.761 120.003 119.300 -0.097 0.000 2.413 182 C HA -0.104 4.357 4.460 0.001 0.000 0.276 182 C C 2.876 177.895 174.990 0.049 0.000 1.236 182 C CA 0.997 60.049 59.018 0.058 0.000 1.735 182 C CB -0.992 26.732 27.740 -0.027 0.000 2.031 182 C HN 0.335 nan 8.230 nan 0.000 0.474 183 V N 0.290 120.185 119.914 -0.032 0.000 3.590 183 V HA 0.102 4.223 4.120 0.001 0.000 0.265 183 V C 2.027 178.062 176.094 -0.098 0.000 1.239 183 V CA 1.538 63.795 62.300 -0.071 0.000 1.117 183 V CB -0.871 30.893 31.823 -0.098 0.000 0.818 183 V HN 0.545 nan 8.190 nan 0.000 0.451 184 S N 0.032 115.714 115.700 -0.031 0.000 2.555 184 S HA -0.114 4.357 4.470 0.001 0.000 0.230 184 S C 1.386 175.987 174.600 0.002 0.000 0.978 184 S CA 1.429 59.617 58.200 -0.021 0.000 0.934 184 S CB -0.788 62.432 63.200 0.033 0.000 0.766 184 S HN 0.850 nan 8.310 nan 0.000 0.533 185 H N 0.545 119.561 119.070 -0.089 0.000 2.549 185 H HA 0.681 5.238 4.556 0.002 0.000 0.253 185 H C -0.129 175.076 175.328 -0.204 0.000 1.170 185 H CA 0.119 56.096 56.048 -0.119 0.000 0.943 185 H CB 0.230 29.982 29.762 -0.017 0.000 1.849 185 H HN 0.465 nan 8.280 nan 0.000 0.603 186 A N 0.813 123.390 122.820 -0.404 0.000 2.343 186 A HA 0.606 4.926 4.320 0.001 0.000 0.316 186 A C -1.602 175.592 177.584 -0.650 0.000 1.104 186 A CA -0.450 51.382 52.037 -0.342 0.000 0.768 186 A CB 0.686 19.609 19.000 -0.129 0.000 1.213 186 A HN 0.378 nan 8.150 nan 0.000 0.456 187 Y N 0.220 120.502 120.300 -0.029 0.000 2.633 187 Y HA 0.469 5.020 4.550 0.001 0.000 0.339 187 Y C -0.265 175.611 175.900 -0.039 0.000 1.045 187 Y CA -0.871 57.211 58.100 -0.030 0.000 1.098 187 Y CB 1.529 39.978 38.460 -0.018 0.000 1.296 187 Y HN 0.604 nan 8.280 nan 0.000 0.494 188 D N 0.784 121.272 120.400 0.147 0.000 2.304 188 D HA 0.123 4.764 4.640 0.001 0.000 0.247 188 D C 0.632 176.971 176.300 0.066 0.000 1.089 188 D CA -0.252 53.794 54.000 0.077 0.000 0.910 188 D CB 1.610 42.449 40.800 0.066 0.000 1.199 188 D HN 0.431 nan 8.370 nan 0.000 0.426 189 L N 1.462 122.700 121.223 0.025 0.000 2.156 189 L HA -0.010 4.331 4.340 0.001 0.000 0.208 189 L C 0.784 177.670 176.870 0.026 0.000 1.095 189 L CA 1.122 55.957 54.840 -0.008 0.000 0.770 189 L CB -0.413 41.605 42.059 -0.067 0.000 0.914 189 L HN 0.501 nan 8.230 nan 0.000 0.439 190 E N 0.239 120.474 120.200 0.059 0.000 2.966 190 E HA -0.023 4.328 4.350 0.001 0.000 0.254 190 E C 1.097 177.693 176.600 -0.006 0.000 0.923 190 E CA 0.595 57.017 56.400 0.037 0.000 0.960 190 E CB 0.066 29.784 29.700 0.030 0.000 0.901 190 E HN 0.499 nan 8.360 nan 0.000 0.525 191 A N 3.575 126.350 122.820 -0.076 0.000 3.153 191 A HA -0.272 4.049 4.320 0.001 0.000 0.265 191 A C 0.620 178.165 177.584 -0.064 0.000 1.212 191 A CA 1.469 53.413 52.037 -0.154 0.000 1.018 191 A CB -2.012 16.956 19.000 -0.054 0.000 1.130 191 A HN 0.699 nan 8.150 nan 0.000 0.873 192 M N 0.405 119.992 119.600 -0.022 0.000 2.219 192 M HA 0.147 4.628 4.480 0.001 0.000 0.307 192 M C 0.691 176.995 176.300 0.008 0.000 1.116 192 M CA 0.503 55.824 55.300 0.035 0.000 1.181 192 M CB 0.076 32.700 32.600 0.039 0.000 1.410 192 M HN 0.399 nan 8.290 nan 0.000 0.454 193 H N 0.926 120.084 119.070 0.146 0.000 2.552 193 H HA 0.407 4.964 4.556 0.001 0.000 0.311 193 H C -1.121 174.251 175.328 0.074 0.000 1.071 193 H CA -0.292 55.854 56.048 0.163 0.000 1.307 193 H CB 0.701 30.486 29.762 0.038 0.000 1.416 193 H HN 0.279 nan 8.280 nan 0.000 0.464 194 V N 2.883 122.928 119.914 0.218 0.000 2.540 194 V HA 0.518 4.639 4.120 0.001 0.000 0.302 194 V C 0.528 176.736 176.094 0.190 0.000 1.035 194 V CA -0.883 61.501 62.300 0.140 0.000 0.873 194 V CB 1.986 33.851 31.823 0.071 0.000 0.992 194 V HN 0.896 nan 8.190 nan 0.000 0.428 195 G N 1.085 109.953 108.800 0.115 0.000 2.566 195 G HA2 0.589 4.549 3.960 0.001 0.000 0.311 195 G HA3 0.589 4.549 3.960 0.001 0.000 0.311 195 G C -0.842 174.137 174.900 0.132 0.000 1.322 195 G CA -0.540 44.641 45.100 0.134 0.000 0.969 195 G HN 0.621 nan 8.290 nan 0.000 0.490 196 T N 0.885 115.543 114.554 0.173 0.000 2.779 196 T HA 0.416 4.767 4.350 0.001 0.000 0.280 196 T C -0.061 174.747 174.700 0.180 0.000 0.987 196 T CA -0.377 61.820 62.100 0.162 0.000 0.966 196 T CB 0.997 69.955 68.868 0.151 0.000 0.933 196 T HN 0.346 nan 8.240 nan 0.000 0.442 197 V N 5.244 125.253 119.914 0.157 0.000 2.397 197 V HA 0.567 4.688 4.120 0.001 0.000 0.262 197 V C 0.734 176.924 176.094 0.159 0.000 1.047 197 V CA 0.420 62.807 62.300 0.145 0.000 1.003 197 V CB -0.882 31.035 31.823 0.157 0.000 1.037 197 V HN 1.442 nan 8.190 nan 0.000 0.480 198 A N 4.639 127.580 122.820 0.201 0.000 2.435 198 A HA 0.332 4.653 4.320 0.001 0.000 0.686 198 A C 0.135 177.845 177.584 0.211 0.000 0.138 198 A CA -0.038 52.131 52.037 0.219 0.000 0.024 198 A CB -1.152 17.941 19.000 0.155 0.000 3.974 198 A HN 2.305 nan 8.150 nan 0.000 0.548 199 A N 2.536 125.484 122.820 0.213 0.000 3.248 199 A HA 0.712 5.033 4.320 0.001 0.000 0.315 199 A C 1.008 178.628 177.584 0.061 0.000 0.974 199 A CA 1.021 53.113 52.037 0.092 0.000 0.939 199 A CB -0.561 18.399 19.000 -0.066 0.000 1.061 199 A HN 2.544 nan 8.150 nan 0.000 0.481 200 G N -0.104 108.730 108.800 0.057 0.000 2.582 200 G HA2 0.272 4.233 3.960 0.001 0.000 0.232 200 G HA3 0.272 4.233 3.960 0.001 0.000 0.232 200 G C 0.934 175.820 174.900 -0.023 0.000 1.458 200 G CA -0.437 44.668 45.100 0.009 0.000 1.062 200 G HN 0.491 nan 8.290 nan 0.000 0.566 201 R N -1.064 119.373 120.500 -0.106 0.000 2.083 201 R HA -0.068 4.273 4.340 0.001 0.000 0.237 201 R C 2.530 178.810 176.300 -0.033 0.000 1.137 201 R CA 1.372 57.365 56.100 -0.178 0.000 0.951 201 R CB -0.452 29.519 30.300 -0.548 0.000 0.851 201 R HN 0.459 nan 8.270 nan 0.000 0.434 202 I N -0.336 120.222 120.570 -0.020 0.000 2.141 202 I HA -0.124 4.046 4.170 0.001 0.000 0.236 202 I C 2.666 178.815 176.117 0.052 0.000 1.071 202 I CA 1.386 62.709 61.300 0.039 0.000 1.345 202 I CB -0.908 37.119 38.000 0.046 0.000 1.066 202 I HN 0.255 nan 8.210 nan 0.000 0.406 203 G N 1.369 110.199 108.800 0.051 0.000 2.513 203 G HA2 -0.313 3.648 3.960 0.001 0.000 0.219 203 G HA3 -0.313 3.648 3.960 0.001 0.000 0.219 203 G C 1.650 176.573 174.900 0.038 0.000 1.160 203 G CA 1.203 46.338 45.100 0.058 0.000 0.767 203 G HN 0.242 nan 8.290 nan 0.000 0.571 204 L N 1.493 122.731 121.223 0.025 0.000 1.994 204 L HA 0.118 4.459 4.340 0.001 0.000 0.208 204 L C 3.144 180.038 176.870 0.039 0.000 1.071 204 L CA 2.327 57.172 54.840 0.009 0.000 0.745 204 L CB -1.115 40.953 42.059 0.015 0.000 0.892 204 L HN 0.272 nan 8.230 nan 0.000 0.431 205 A N -1.014 121.847 122.820 0.068 0.000 1.917 205 A HA -0.209 4.112 4.320 0.001 0.000 0.219 205 A C 2.301 179.924 177.584 0.067 0.000 1.182 205 A CA 2.340 54.427 52.037 0.083 0.000 0.633 205 A CB -1.273 17.796 19.000 0.116 0.000 0.819 205 A HN 0.348 nan 8.150 nan 0.000 0.448 206 V N 0.024 119.972 119.914 0.057 0.000 2.255 206 V HA -0.313 3.808 4.120 0.001 0.000 0.247 206 V C 2.591 178.707 176.094 0.037 0.000 1.051 206 V CA 2.178 64.501 62.300 0.039 0.000 1.018 206 V CB -0.854 30.991 31.823 0.036 0.000 0.641 206 V HN 0.594 nan 8.190 nan 0.000 0.445 207 L N -0.682 120.564 121.223 0.038 0.000 2.043 207 L HA -0.230 4.111 4.340 0.001 0.000 0.212 207 L C 2.777 179.677 176.870 0.049 0.000 1.075 207 L CA 1.855 56.718 54.840 0.039 0.000 0.752 207 L CB -0.584 41.481 42.059 0.010 0.000 0.891 207 L HN 0.236 nan 8.230 nan 0.000 0.432 208 R N -0.542 119.987 120.500 0.049 0.000 2.115 208 R HA -0.101 4.240 4.340 0.001 0.000 0.230 208 R C 2.391 178.741 176.300 0.084 0.000 1.111 208 R CA 0.955 57.088 56.100 0.056 0.000 0.976 208 R CB -0.147 30.184 30.300 0.050 0.000 0.870 208 R HN 0.274 nan 8.270 nan 0.000 0.445 209 R N 0.140 120.696 120.500 0.094 0.000 2.153 209 R HA 0.038 4.379 4.340 0.001 0.000 0.218 209 R C 2.010 178.459 176.300 0.248 0.000 1.072 209 R CA 0.725 56.913 56.100 0.146 0.000 0.990 209 R CB 0.043 30.407 30.300 0.108 0.000 0.889 209 R HN 0.166 nan 8.270 nan 0.000 0.452 210 L N -0.548 120.765 121.223 0.150 0.000 2.209 210 L HA 0.044 4.385 4.340 0.001 0.000 0.207 210 L C 2.408 179.459 176.870 0.301 0.000 1.094 210 L CA 0.572 55.502 54.840 0.149 0.000 0.790 210 L CB -0.389 41.673 42.059 0.004 0.000 0.932 210 L HN 0.219 nan 8.230 nan 0.000 0.447 211 A N 1.484 124.409 122.820 0.175 0.000 1.884 211 A HA -0.180 4.141 4.320 0.001 0.000 0.219 211 A C -0.266 177.370 177.584 0.087 0.000 1.197 211 A CA 2.105 54.206 52.037 0.106 0.000 0.637 211 A CB -2.055 16.983 19.000 0.063 0.000 0.827 211 A HN 0.318 nan 8.150 nan 0.000 0.450 212 P HA -0.022 nan 4.420 nan 0.000 0.244 212 P C 0.256 177.433 177.300 -0.205 0.000 1.211 212 P CA 0.495 63.545 63.100 -0.083 0.000 0.760 212 P CB -0.298 31.311 31.700 -0.151 0.000 0.961 213 F N 0.338 120.256 119.950 -0.053 0.000 2.797 213 F HA 0.110 4.638 4.527 0.002 0.000 0.302 213 F C 0.640 176.388 175.800 -0.087 0.000 1.130 213 F CA 0.205 58.167 58.000 -0.063 0.000 1.387 213 F CB -0.561 38.403 39.000 -0.060 0.000 1.107 213 F HN -0.117 nan 8.300 nan 0.000 0.577 214 D N 0.326 120.744 120.400 0.029 0.000 2.746 214 D HA -0.135 4.506 4.640 0.001 0.000 0.236 214 D C -0.139 176.055 176.300 -0.176 0.000 1.129 214 D CA 0.805 54.758 54.000 -0.078 0.000 0.691 214 D CB -1.443 39.311 40.800 -0.078 0.000 1.077 214 D HN 0.192 nan 8.370 nan 0.000 0.432 215 V N -2.597 117.237 119.914 -0.133 0.000 3.109 215 V HA 0.637 4.758 4.120 0.001 0.000 0.317 215 V C 0.516 176.419 176.094 -0.319 0.000 1.074 215 V CA -0.589 61.583 62.300 -0.213 0.000 1.033 215 V CB 1.626 33.417 31.823 -0.053 0.000 1.111 215 V HN 0.143 nan 8.190 nan 0.000 0.458 216 H N 1.692 120.701 119.070 -0.102 0.000 2.597 216 H HA 0.615 5.172 4.556 0.001 0.000 0.303 216 H C -0.488 174.938 175.328 0.163 0.000 1.057 216 H CA -0.353 55.654 56.048 -0.068 0.000 1.261 216 H CB 1.027 30.569 29.762 -0.367 0.000 1.397 216 H HN 0.561 nan 8.280 nan 0.000 0.461 217 L N 4.805 126.148 121.223 0.200 0.000 2.292 217 L HA 0.347 4.688 4.340 0.001 0.000 0.284 217 L C 0.186 177.167 176.870 0.185 0.000 1.065 217 L CA -0.293 54.680 54.840 0.222 0.000 0.806 217 L CB 0.544 42.685 42.059 0.137 0.000 1.175 217 L HN 0.659 nan 8.230 nan 0.000 0.431 218 H N 2.810 122.023 119.070 0.238 0.000 2.821 218 H HA 0.556 5.113 4.556 0.001 0.000 0.373 218 H C -1.440 174.077 175.328 0.314 0.000 1.165 218 H CA -0.593 55.614 56.048 0.266 0.000 1.154 218 H CB 2.811 32.626 29.762 0.089 0.000 1.765 218 H HN 0.559 nan 8.280 nan 0.000 0.549 219 Y N -1.205 119.227 120.300 0.220 0.000 2.656 219 Y HA 0.491 5.042 4.550 0.001 0.000 0.334 219 Y C -1.475 174.426 175.900 0.002 0.000 1.179 219 Y CA -0.978 57.199 58.100 0.127 0.000 1.050 219 Y CB 1.761 40.335 38.460 0.190 0.000 1.308 219 Y HN 0.540 nan 8.280 nan 0.000 0.456 220 T N 2.781 117.231 114.554 -0.174 0.000 3.011 220 T HA 0.376 4.727 4.350 0.001 0.000 0.303 220 T C -1.735 172.999 174.700 0.056 0.000 0.997 220 T CA -0.347 61.470 62.100 -0.470 0.000 1.007 220 T CB 0.845 69.417 68.868 -0.493 0.000 1.017 220 T HN 0.849 nan 8.240 nan 0.000 0.443 221 D N 1.861 122.491 120.400 0.384 0.000 2.616 221 D HA 0.485 5.126 4.640 0.001 0.000 0.260 221 D C 1.259 177.781 176.300 0.369 0.000 1.158 221 D CA -0.783 53.484 54.000 0.445 0.000 1.085 221 D CB 1.905 43.043 40.800 0.563 0.000 1.222 221 D HN 0.483 nan 8.370 nan 0.000 0.626 222 R N -0.965 119.713 120.500 0.297 0.000 2.062 222 R HA -0.014 4.327 4.340 0.001 0.000 0.231 222 R C 0.378 176.714 176.300 0.060 0.000 1.136 222 R CA 1.251 57.441 56.100 0.149 0.000 0.948 222 R CB 0.031 30.408 30.300 0.129 0.000 0.845 222 R HN 0.465 nan 8.270 nan 0.000 0.430 223 H N 0.432 119.595 119.070 0.153 0.000 2.466 223 H HA 0.297 4.854 4.556 0.001 0.000 0.338 223 H C -0.410 174.930 175.328 0.021 0.000 1.091 223 H CA -1.065 55.010 56.048 0.045 0.000 1.207 223 H CB 1.253 31.030 29.762 0.026 0.000 1.466 223 H HN 0.058 nan 8.280 nan 0.000 0.493 224 R N 1.970 122.341 120.500 -0.215 0.000 2.638 224 R HA 0.034 4.375 4.340 0.001 0.000 0.268 224 R C 0.201 176.527 176.300 0.044 0.000 1.006 224 R CA -0.177 55.743 56.100 -0.298 0.000 1.088 224 R CB 0.525 30.399 30.300 -0.710 0.000 0.950 224 R HN 0.388 nan 8.270 nan 0.000 0.419 225 L N 4.402 125.729 121.223 0.174 0.000 2.452 225 L HA 0.176 4.517 4.340 0.001 0.000 0.267 225 L C -1.592 175.287 176.870 0.016 0.000 1.188 225 L CA -1.827 53.041 54.840 0.047 0.000 0.821 225 L CB 0.079 42.102 42.059 -0.059 0.000 1.102 225 L HN 0.397 nan 8.230 nan 0.000 0.470 226 P HA -0.085 nan 4.420 nan 0.000 0.267 226 P C 0.250 177.551 177.300 0.001 0.000 1.201 226 P CA 0.087 63.183 63.100 -0.006 0.000 0.775 226 P CB 0.564 32.263 31.700 -0.002 0.000 0.854 227 E N 1.093 121.290 120.200 -0.005 0.000 2.160 227 E HA -0.180 4.171 4.350 0.001 0.000 0.195 227 E C 1.727 178.337 176.600 0.015 0.000 0.991 227 E CA 1.781 58.184 56.400 0.004 0.000 0.810 227 E CB 0.010 29.707 29.700 -0.005 0.000 0.742 227 E HN 0.550 nan 8.360 nan 0.000 0.466 228 S N -0.520 115.186 115.700 0.010 0.000 2.406 228 S HA -0.075 4.395 4.470 0.001 0.000 0.228 228 S C 2.046 176.654 174.600 0.015 0.000 1.020 228 S CA 0.821 59.028 58.200 0.012 0.000 0.965 228 S CB -0.152 63.053 63.200 0.009 0.000 0.798 228 S HN 0.073 nan 8.310 nan 0.000 0.488 229 V N 2.207 122.127 119.914 0.011 0.000 2.591 229 V HA -0.045 4.076 4.120 0.001 0.000 0.249 229 V C 2.596 178.695 176.094 0.009 0.000 1.053 229 V CA 1.604 63.906 62.300 0.003 0.000 1.068 229 V CB -0.677 31.139 31.823 -0.012 0.000 0.689 229 V HN 0.537 nan 8.190 nan 0.000 0.462 230 E N -0.161 120.059 120.200 0.032 0.000 2.152 230 E HA -0.179 4.172 4.350 0.001 0.000 0.192 230 E C 2.198 178.837 176.600 0.065 0.000 0.983 230 E CA 0.677 57.123 56.400 0.076 0.000 0.818 230 E CB -0.020 29.756 29.700 0.127 0.000 0.758 230 E HN 0.373 nan 8.360 nan 0.000 0.467 231 K N 1.431 121.858 120.400 0.044 0.000 2.137 231 K HA -0.127 4.194 4.320 0.001 0.000 0.202 231 K C 1.973 178.592 176.600 0.032 0.000 1.052 231 K CA 1.129 57.439 56.287 0.038 0.000 0.961 231 K CB 0.239 32.756 32.500 0.028 0.000 0.741 231 K HN 0.119 nan 8.250 nan 0.000 0.452 232 E N 0.159 120.374 120.200 0.026 0.000 2.274 232 E HA -0.110 4.241 4.350 0.001 0.000 0.194 232 E C 1.477 178.091 176.600 0.024 0.000 0.996 232 E CA 0.936 57.349 56.400 0.022 0.000 0.840 232 E CB -0.039 29.672 29.700 0.017 0.000 0.772 232 E HN 0.236 nan 8.360 nan 0.000 0.491 233 L N 0.177 121.417 121.223 0.029 0.000 2.766 233 L HA 0.288 4.629 4.340 0.001 0.000 0.242 233 L C -0.288 176.611 176.870 0.048 0.000 1.136 233 L CA -0.242 54.618 54.840 0.033 0.000 0.933 233 L CB -0.412 41.660 42.059 0.023 0.000 1.241 233 L HN 0.083 nan 8.230 nan 0.000 0.522 234 N N 0.802 119.534 118.700 0.052 0.000 2.725 234 N HA -0.193 4.548 4.740 0.001 0.000 0.251 234 N C -0.442 175.116 175.510 0.080 0.000 1.031 234 N CA 0.180 53.268 53.050 0.063 0.000 0.720 234 N CB -1.156 37.367 38.487 0.061 0.000 0.930 234 N HN 0.240 nan 8.380 nan 0.000 0.543 235 L N -0.159 121.128 121.223 0.107 0.000 2.436 235 L HA 0.289 4.630 4.340 0.001 0.000 0.265 235 L C 0.879 177.855 176.870 0.177 0.000 1.168 235 L CA 0.084 55.025 54.840 0.168 0.000 0.815 235 L CB 0.898 43.105 42.059 0.246 0.000 1.109 235 L HN 0.050 nan 8.230 nan 0.000 0.462 236 T N 1.813 116.448 114.554 0.135 0.000 2.770 236 T HA 0.125 4.476 4.350 0.001 0.000 0.297 236 T C -0.472 174.376 174.700 0.247 0.000 0.997 236 T CA -0.341 61.811 62.100 0.088 0.000 0.949 236 T CB 0.279 69.048 68.868 -0.166 0.000 0.941 236 T HN 0.430 nan 8.240 nan 0.000 0.457 237 W N 6.010 127.312 121.300 0.003 0.000 2.210 237 W HA 0.150 4.811 4.660 0.001 0.000 0.330 237 W C -0.873 175.495 176.519 -0.251 0.000 1.334 237 W CA 0.177 57.369 57.345 -0.254 0.000 1.227 237 W CB 0.322 29.660 29.460 -0.203 0.000 1.178 237 W HN 0.620 nan 8.180 nan 0.000 0.560 238 H N 3.594 121.836 119.070 -1.380 0.000 2.768 238 H HA 0.358 4.915 4.556 0.002 0.000 0.371 238 H C 0.276 174.547 175.328 -1.761 0.000 1.151 238 H CA 0.038 55.393 56.048 -1.155 0.000 1.165 238 H CB 2.258 31.634 29.762 -0.642 0.000 1.722 238 H HN 0.523 nan 8.280 nan 0.000 0.543 239 A N 2.064 124.350 122.820 -0.889 0.000 1.997 239 A HA 0.025 4.346 4.320 0.001 0.000 0.212 239 A C 1.071 178.436 177.584 -0.364 0.000 1.178 239 A CA 1.104 52.816 52.037 -0.541 0.000 0.698 239 A CB 0.180 19.116 19.000 -0.106 0.000 0.842 239 A HN 0.619 nan 8.150 nan 0.000 0.458 240 T N -3.648 110.709 114.554 -0.328 0.000 2.887 240 T HA 0.484 4.835 4.350 0.001 0.000 0.288 240 T C 0.634 175.104 174.700 -0.383 0.000 1.021 240 T CA -0.605 61.328 62.100 -0.277 0.000 1.000 240 T CB 1.519 70.272 68.868 -0.192 0.000 1.034 240 T HN 0.288 nan 8.240 nan 0.000 0.467 241 R N 0.984 121.232 120.500 -0.420 0.000 2.119 241 R HA -0.159 4.182 4.340 0.001 0.000 0.246 241 R C 1.799 177.413 176.300 -1.143 0.000 1.146 241 R CA 2.220 57.889 56.100 -0.718 0.000 0.962 241 R CB -0.355 29.602 30.300 -0.571 0.000 0.863 241 R HN 0.701 nan 8.270 nan 0.000 0.442 242 E N 0.342 120.099 120.200 -0.737 0.000 2.208 242 E HA -0.148 4.202 4.350 0.001 0.000 0.193 242 E C 1.381 177.758 176.600 -0.372 0.000 0.988 242 E CA 1.116 57.189 56.400 -0.546 0.000 0.828 242 E CB -0.167 29.392 29.700 -0.235 0.000 0.763 242 E HN 0.314 nan 8.360 nan 0.000 0.478 243 D N -0.272 119.950 120.400 -0.297 0.000 2.219 243 D HA -0.136 4.505 4.640 0.001 0.000 0.205 243 D C 1.813 178.025 176.300 -0.147 0.000 0.970 243 D CA 1.032 54.942 54.000 -0.150 0.000 0.851 243 D CB 0.082 40.832 40.800 -0.085 0.000 0.943 243 D HN 0.228 nan 8.370 nan 0.000 0.488 244 M N -1.247 118.101 119.600 -0.421 0.000 2.216 244 M HA -0.108 4.373 4.480 0.001 0.000 0.264 244 M C 1.311 177.319 176.300 -0.488 0.000 1.080 244 M CA 0.816 55.688 55.300 -0.712 0.000 1.153 244 M CB -0.163 31.969 32.600 -0.781 0.000 1.356 244 M HN -0.070 nan 8.290 nan 0.000 0.432 245 Y N 0.861 120.856 120.300 -0.508 0.000 2.132 245 Y HA -0.147 4.403 4.550 0.001 0.000 0.280 245 Y C -0.582 174.942 175.900 -0.627 0.000 1.193 245 Y CA 1.524 59.167 58.100 -0.763 0.000 1.157 245 Y CB -2.819 34.937 38.460 -1.173 0.000 0.966 245 Y HN 0.360 nan 8.280 nan 0.000 0.511 246 P HA -0.057 nan 4.420 nan 0.000 0.229 246 P C 1.145 178.326 177.300 -0.199 0.000 1.160 246 P CA 1.385 64.363 63.100 -0.203 0.000 0.777 246 P CB -0.092 31.525 31.700 -0.139 0.000 0.814 247 V N -5.083 114.678 119.914 -0.255 0.000 3.249 247 V HA 0.308 4.428 4.120 0.001 0.000 0.338 247 V C 0.021 175.887 176.094 -0.380 0.000 1.363 247 V CA -0.550 61.562 62.300 -0.314 0.000 1.205 247 V CB -1.415 30.226 31.823 -0.304 0.000 1.164 247 V HN -0.091 nan 8.190 nan 0.000 0.458 248 C N 1.296 120.442 119.300 -0.257 0.000 2.379 248 C HA 0.521 4.982 4.460 0.001 0.000 0.323 248 C C 1.295 176.274 174.990 -0.018 0.000 1.262 248 C CA -0.382 58.542 59.018 -0.156 0.000 1.581 248 C CB 1.490 29.137 27.740 -0.154 0.000 2.221 248 C HN 0.564 nan 8.230 nan 0.000 0.497 249 D N 0.938 121.379 120.400 0.068 0.000 2.234 249 D HA 0.022 4.663 4.640 0.001 0.000 0.205 249 D C 0.245 176.655 176.300 0.182 0.000 0.962 249 D CA 1.349 55.410 54.000 0.101 0.000 0.855 249 D CB 0.483 41.359 40.800 0.127 0.000 0.951 249 D HN 0.340 nan 8.370 nan 0.000 0.500 250 V N 1.266 121.270 119.914 0.151 0.000 2.638 250 V HA 0.325 4.446 4.120 0.001 0.000 0.306 250 V C -0.259 175.904 176.094 0.115 0.000 1.052 250 V CA -0.793 61.603 62.300 0.160 0.000 0.885 250 V CB 2.808 34.684 31.823 0.087 0.000 0.999 250 V HN -0.281 nan 8.190 nan 0.000 0.424 251 V N 2.943 122.938 119.914 0.135 0.000 2.531 251 V HA 0.611 4.732 4.120 0.001 0.000 0.301 251 V C -0.060 176.086 176.094 0.086 0.000 1.034 251 V CA -0.351 62.033 62.300 0.139 0.000 0.865 251 V CB 2.099 34.072 31.823 0.250 0.000 0.995 251 V HN 0.911 nan 8.190 nan 0.000 0.424 252 T N 6.088 120.691 114.554 0.082 0.000 2.807 252 T HA 0.705 5.056 4.350 0.001 0.000 0.279 252 T C -0.862 173.889 174.700 0.086 0.000 0.993 252 T CA -0.367 61.762 62.100 0.049 0.000 0.970 252 T CB 0.589 69.474 68.868 0.029 0.000 0.950 252 T HN 0.463 nan 8.240 nan 0.000 0.441 253 L N 5.746 127.011 121.223 0.070 0.000 2.280 253 L HA 0.571 4.912 4.340 0.001 0.000 0.287 253 L C 0.128 177.049 176.870 0.085 0.000 1.023 253 L CA -0.814 54.086 54.840 0.100 0.000 0.819 253 L CB 1.006 43.129 42.059 0.107 0.000 1.212 253 L HN 0.598 nan 8.230 nan 0.000 0.420 254 N N 3.237 121.995 118.700 0.096 0.000 2.791 254 N HA 0.253 4.994 4.740 0.001 0.000 0.265 254 N C -1.348 174.213 175.510 0.086 0.000 1.580 254 N CA -0.149 52.953 53.050 0.086 0.000 0.809 254 N CB 1.642 40.177 38.487 0.080 0.000 1.178 254 N HN 0.409 nan 8.380 nan 0.000 0.499 255 C N 0.840 120.192 119.300 0.087 0.000 2.802 255 C HA 0.610 5.070 4.460 0.001 0.000 0.307 255 C C -1.798 173.235 174.990 0.071 0.000 1.222 255 C CA -1.017 58.050 59.018 0.082 0.000 1.580 255 C CB 1.034 28.829 27.740 0.093 0.000 2.119 255 C HN 0.435 nan 8.230 nan 0.000 0.479 265 I N 3.930 124.545 120.570 0.074 0.000 2.308 265 I HA 0.255 4.426 4.170 0.001 0.000 0.293 265 I C -0.759 175.353 176.117 -0.008 0.000 1.078 265 I CA -0.500 60.822 61.300 0.036 0.000 1.292 265 I CB 0.104 38.086 38.000 -0.031 0.000 1.423 265 I HN 0.443 nan 8.210 nan 0.000 0.493 266 N N 3.701 122.400 118.700 -0.003 0.000 3.167 266 N HA 0.251 4.992 4.740 0.001 0.000 0.323 266 N C 0.293 175.787 175.510 -0.027 0.000 1.478 266 N CA -0.810 52.228 53.050 -0.020 0.000 0.753 266 N CB 0.417 38.898 38.487 -0.010 0.000 1.721 266 N HN 0.231 nan 8.380 nan 0.000 0.618 267 D N -0.355 120.030 120.400 -0.026 0.000 2.157 267 D HA -0.219 4.422 4.640 0.001 0.000 0.191 267 D C 0.924 177.224 176.300 0.001 0.000 1.004 267 D CA 1.809 55.796 54.000 -0.021 0.000 0.854 267 D CB 0.126 40.916 40.800 -0.018 0.000 0.936 267 D HN 0.600 nan 8.370 nan 0.000 0.446 268 E N 0.118 120.326 120.200 0.014 0.000 2.028 268 E HA -0.120 4.231 4.350 0.001 0.000 0.191 268 E C 2.190 178.831 176.600 0.067 0.000 0.988 268 E CA 1.823 58.242 56.400 0.033 0.000 0.799 268 E CB -0.393 29.325 29.700 0.029 0.000 0.755 268 E HN 0.349 nan 8.360 nan 0.000 0.447 269 T N -0.578 114.032 114.554 0.093 0.000 2.951 269 T HA -0.028 4.323 4.350 0.001 0.000 0.268 269 T C 2.055 176.925 174.700 0.283 0.000 1.073 269 T CA 0.662 62.872 62.100 0.184 0.000 1.134 269 T CB -0.316 68.691 68.868 0.231 0.000 0.884 269 T HN 0.066 nan 8.240 nan 0.000 0.479 270 L N 0.526 121.839 121.223 0.150 0.000 2.127 270 L HA -0.120 4.220 4.340 0.001 0.000 0.211 270 L C 2.720 179.709 176.870 0.198 0.000 1.089 270 L CA 1.384 56.283 54.840 0.099 0.000 0.757 270 L CB -0.508 41.481 42.059 -0.117 0.000 0.899 270 L HN 0.259 nan 8.230 nan 0.000 0.434 271 K N 0.117 120.592 120.400 0.124 0.000 2.211 271 K HA -0.156 4.165 4.320 0.001 0.000 0.204 271 K C 1.699 178.361 176.600 0.102 0.000 1.047 271 K CA 1.096 57.435 56.287 0.088 0.000 0.935 271 K CB -0.160 32.372 32.500 0.053 0.000 0.728 271 K HN 0.325 nan 8.250 nan 0.000 0.452 272 L N -0.262 121.048 121.223 0.145 0.000 2.591 272 L HA 0.125 4.466 4.340 0.001 0.000 0.228 272 L C 0.176 177.035 176.870 -0.019 0.000 1.133 272 L CA -0.251 54.620 54.840 0.052 0.000 0.880 272 L CB -0.167 41.907 42.059 0.025 0.000 1.033 272 L HN -0.075 nan 8.230 nan 0.000 0.450 273 F N 1.083 121.014 119.950 -0.032 0.000 2.399 273 F HA 0.222 4.750 4.527 0.002 0.000 0.342 273 F C 1.093 176.849 175.800 -0.074 0.000 1.106 273 F CA -0.760 57.199 58.000 -0.068 0.000 1.196 273 F CB 0.391 39.313 39.000 -0.129 0.000 1.163 273 F HN -0.150 nan 8.300 nan 0.000 0.547 274 K N 2.391 122.816 120.400 0.042 0.000 2.561 274 K HA -0.063 4.258 4.320 0.001 0.000 0.280 274 K C 0.384 176.979 176.600 -0.007 0.000 0.975 274 K CA 0.087 56.371 56.287 -0.005 0.000 1.024 274 K CB 0.335 32.811 32.500 -0.041 0.000 0.883 274 K HN 0.563 nan 8.250 nan 0.000 0.496 275 R N 0.906 121.382 120.500 -0.039 0.000 2.522 275 R HA -0.029 4.311 4.340 0.001 0.000 0.284 275 R C 0.616 176.838 176.300 -0.130 0.000 1.032 275 R CA 1.274 57.334 56.100 -0.067 0.000 1.049 275 R CB 0.000 30.266 30.300 -0.057 0.000 0.956 275 R HN 0.917 nan 8.270 nan 0.000 0.422 276 G N 2.208 110.902 108.800 -0.177 0.000 2.160 276 G HA2 -0.285 3.675 3.960 0.001 0.000 0.244 276 G HA3 -0.285 3.675 3.960 0.001 0.000 0.244 276 G C 0.023 174.626 174.900 -0.496 0.000 1.022 276 G CA 0.069 44.980 45.100 -0.315 0.000 0.741 276 G HN 0.885 nan 8.290 nan 0.000 0.508 277 A N -0.697 121.928 122.820 -0.325 0.000 2.332 277 A HA 0.765 5.085 4.320 0.001 0.000 0.258 277 A C -0.145 177.183 177.584 -0.425 0.000 1.087 277 A CA -0.121 51.765 52.037 -0.253 0.000 0.802 277 A CB 0.525 19.551 19.000 0.044 0.000 1.042 277 A HN 0.782 nan 8.150 nan 0.000 0.489 278 Y N -0.240 120.049 120.300 -0.019 0.000 2.429 278 Y HA 0.626 5.176 4.550 0.001 0.000 0.342 278 Y C 0.067 175.935 175.900 -0.053 0.000 1.004 278 Y CA -0.529 57.545 58.100 -0.042 0.000 1.075 278 Y CB 1.629 40.062 38.460 -0.045 0.000 1.214 278 Y HN 0.440 nan 8.280 nan 0.000 0.455 279 I N 3.047 123.642 120.570 0.041 0.000 2.509 279 I HA 0.523 4.694 4.170 0.001 0.000 0.293 279 I C -1.115 174.849 176.117 -0.256 0.000 1.020 279 I CA -1.128 60.132 61.300 -0.067 0.000 1.088 279 I CB 1.881 39.842 38.000 -0.065 0.000 1.267 279 I HN 0.236 nan 8.210 nan 0.000 0.430 280 V N 4.557 124.345 119.914 -0.210 0.000 2.448 280 V HA 0.416 4.537 4.120 0.001 0.000 0.295 280 V C -0.520 175.437 176.094 -0.229 0.000 1.025 280 V CA -0.566 61.560 62.300 -0.290 0.000 0.859 280 V CB 1.765 33.485 31.823 -0.172 0.000 0.988 280 V HN 0.733 nan 8.190 nan 0.000 0.431 281 N N 2.624 121.133 118.700 -0.319 0.000 2.617 281 N HA 0.256 4.996 4.740 0.001 0.000 0.263 281 N C 0.457 175.934 175.510 -0.054 0.000 1.074 281 N CA 0.001 52.972 53.050 -0.132 0.000 0.841 281 N CB 1.801 40.254 38.487 -0.057 0.000 1.221 281 N HN 0.701 nan 8.380 nan 0.000 0.529 282 T N -0.560 114.007 114.554 0.021 0.000 3.069 282 T HA 0.352 4.703 4.350 0.001 0.000 0.252 282 T C 1.348 176.111 174.700 0.104 0.000 1.053 282 T CA 0.330 62.484 62.100 0.090 0.000 0.964 282 T CB 0.399 69.342 68.868 0.126 0.000 1.005 282 T HN 0.279 nan 8.240 nan 0.000 0.532 283 A N 2.169 125.042 122.820 0.089 0.000 1.823 283 A HA 0.459 4.779 4.320 0.001 0.000 0.214 283 A C 1.053 178.691 177.584 0.089 0.000 1.225 283 A CA 0.535 52.628 52.037 0.093 0.000 0.604 283 A CB 0.078 19.135 19.000 0.095 0.000 0.878 283 A HN 0.332 nan 8.150 nan 0.000 0.450 284 R N -2.685 117.879 120.500 0.106 0.000 2.566 284 R HA 0.387 4.727 4.340 0.001 0.000 0.271 284 R C 0.937 177.339 176.300 0.170 0.000 1.071 284 R CA -0.079 56.089 56.100 0.113 0.000 0.915 284 R CB 0.836 31.201 30.300 0.107 0.000 1.228 284 R HN 0.355 nan 8.270 nan 0.000 0.449 285 G N 1.800 110.719 108.800 0.200 0.000 2.469 285 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 285 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 285 G C 0.738 175.775 174.900 0.229 0.000 1.136 285 G CA 0.842 46.108 45.100 0.277 0.000 0.759 285 G HN 0.458 nan 8.290 nan 0.000 0.562 286 K N -0.259 120.233 120.400 0.154 0.000 2.418 286 K HA 0.305 4.626 4.320 0.001 0.000 0.195 286 K C 2.224 178.848 176.600 0.041 0.000 1.035 286 K CA -0.234 56.060 56.287 0.012 0.000 1.003 286 K CB -0.052 32.410 32.500 -0.062 0.000 0.793 286 K HN 0.232 nan 8.250 nan 0.000 0.494 287 L N 0.624 121.912 121.223 0.109 0.000 2.187 287 L HA -0.164 4.177 4.340 0.001 0.000 0.213 287 L C 0.248 177.189 176.870 0.118 0.000 1.100 287 L CA 0.606 55.513 54.840 0.112 0.000 0.765 287 L CB 0.081 42.221 42.059 0.135 0.000 0.904 287 L HN 0.219 nan 8.230 nan 0.000 0.437 288 C N -0.000 119.404 119.300 0.173 0.000 2.316 288 C HA 0.205 4.665 4.460 0.001 0.000 0.324 288 C C 0.069 175.154 174.990 0.158 0.000 1.226 288 C CA -1.544 57.570 59.018 0.160 0.000 1.450 288 C CB 0.421 28.297 27.740 0.226 0.000 2.123 288 C HN 0.291 nan 8.230 nan 0.000 0.454 289 D N 2.010 122.439 120.400 0.047 0.000 2.531 289 D HA -0.035 4.606 4.640 0.001 0.000 0.239 289 D C 1.585 177.929 176.300 0.073 0.000 1.144 289 D CA 0.459 54.458 54.000 -0.002 0.000 0.869 289 D CB 0.754 41.534 40.800 -0.034 0.000 1.160 289 D HN 0.560 nan 8.370 nan 0.000 0.484 290 R N 2.770 123.252 120.500 -0.030 0.000 2.094 290 R HA -0.207 4.134 4.340 0.001 0.000 0.239 290 R C 0.739 177.131 176.300 0.153 0.000 1.137 290 R CA 2.020 58.068 56.100 -0.087 0.000 0.943 290 R CB -0.003 30.043 30.300 -0.423 0.000 0.850 290 R HN 0.598 nan 8.270 nan 0.000 0.433 291 D N -0.460 119.949 120.400 0.016 0.000 2.249 291 D HA 0.020 4.661 4.640 0.001 0.000 0.205 291 D C 1.602 177.916 176.300 0.023 0.000 0.962 291 D CA 1.048 55.062 54.000 0.024 0.000 0.860 291 D CB -0.044 40.741 40.800 -0.026 0.000 0.955 291 D HN 0.371 nan 8.370 nan 0.000 0.505 292 A N 0.487 123.310 122.820 0.005 0.000 1.933 292 A HA -0.134 4.187 4.320 0.001 0.000 0.218 292 A C 2.409 179.960 177.584 -0.054 0.000 1.175 292 A CA 1.079 53.100 52.037 -0.027 0.000 0.628 292 A CB -0.608 18.367 19.000 -0.041 0.000 0.814 292 A HN 0.140 nan 8.150 nan 0.000 0.444 293 V N -0.252 119.645 119.914 -0.029 0.000 2.307 293 V HA -0.216 3.905 4.120 0.001 0.000 0.245 293 V C 3.067 179.069 176.094 -0.154 0.000 1.045 293 V CA 1.838 64.015 62.300 -0.206 0.000 1.024 293 V CB -1.238 30.252 31.823 -0.555 0.000 0.651 293 V HN 0.605 nan 8.190 nan 0.000 0.449 294 A N -0.191 122.629 122.820 -0.001 0.000 1.940 294 A HA -0.259 4.062 4.320 0.001 0.000 0.219 294 A C 2.380 179.959 177.584 -0.009 0.000 1.176 294 A CA 2.011 54.059 52.037 0.019 0.000 0.631 294 A CB -0.497 18.573 19.000 0.116 0.000 0.814 294 A HN 0.517 nan 8.150 nan 0.000 0.446 295 R N -0.981 119.510 120.500 -0.015 0.000 2.093 295 R HA 0.041 4.382 4.340 0.001 0.000 0.224 295 R C 2.484 178.764 176.300 -0.033 0.000 1.101 295 R CA 0.969 57.058 56.100 -0.018 0.000 0.979 295 R CB -0.380 29.909 30.300 -0.018 0.000 0.877 295 R HN 0.503 nan 8.270 nan 0.000 0.441 296 A N 1.070 123.852 122.820 -0.064 0.000 1.972 296 A HA -0.112 4.208 4.320 0.001 0.000 0.219 296 A C 2.061 179.610 177.584 -0.060 0.000 1.169 296 A CA 1.138 53.125 52.037 -0.083 0.000 0.635 296 A CB -0.371 18.540 19.000 -0.149 0.000 0.810 296 A HN 0.180 nan 8.150 nan 0.000 0.446 297 L N -0.649 120.545 121.223 -0.048 0.000 2.240 297 L HA -0.074 4.267 4.340 0.001 0.000 0.211 297 L C 2.347 179.249 176.870 0.054 0.000 1.106 297 L CA 0.797 55.646 54.840 0.014 0.000 0.793 297 L CB -0.300 41.761 42.059 0.003 0.000 0.927 297 L HN 0.387 nan 8.230 nan 0.000 0.446 298 E N -0.359 119.853 120.200 0.021 0.000 2.170 298 E HA -0.114 4.237 4.350 0.001 0.000 0.191 298 E C 2.299 178.919 176.600 0.033 0.000 0.981 298 E CA 1.358 57.775 56.400 0.029 0.000 0.830 298 E CB -0.062 29.645 29.700 0.012 0.000 0.775 298 E HN 0.464 nan 8.360 nan 0.000 0.470 299 S N -0.124 115.586 115.700 0.016 0.000 2.436 299 S HA 0.084 4.555 4.470 0.001 0.000 0.228 299 S C 1.767 176.379 174.600 0.019 0.000 1.014 299 S CA 1.071 59.278 58.200 0.012 0.000 0.950 299 S CB 0.057 63.255 63.200 -0.005 0.000 0.784 299 S HN 0.346 nan 8.310 nan 0.000 0.504 300 G N 1.509 110.322 108.800 0.022 0.000 2.176 300 G HA2 -0.341 3.620 3.960 0.001 0.000 0.253 300 G HA3 -0.341 3.620 3.960 0.001 0.000 0.253 300 G C 0.827 175.703 174.900 -0.041 0.000 0.979 300 G CA 0.634 45.740 45.100 0.010 0.000 0.641 300 G HN 0.638 nan 8.290 nan 0.000 0.530 301 R N 0.108 120.580 120.500 -0.046 0.000 2.117 301 R HA 0.108 4.449 4.340 0.001 0.000 0.243 301 R C 1.059 177.288 176.300 -0.118 0.000 1.143 301 R CA 1.686 57.745 56.100 -0.069 0.000 0.968 301 R CB -0.280 29.982 30.300 -0.065 0.000 0.863 301 R HN 0.495 nan 8.270 nan 0.000 0.444 302 L N -0.447 120.695 121.223 -0.134 0.000 2.346 302 L HA 0.486 4.827 4.340 0.001 0.000 0.276 302 L C 0.483 177.247 176.870 -0.176 0.000 1.006 302 L CA -0.361 54.364 54.840 -0.191 0.000 0.817 302 L CB 2.048 43.996 42.059 -0.186 0.000 1.272 302 L HN 0.112 nan 8.230 nan 0.000 0.421 303 A N 2.284 124.885 122.820 -0.365 0.000 2.275 303 A HA 0.593 4.914 4.320 0.001 0.000 0.212 303 A C 0.734 178.282 177.584 -0.061 0.000 1.201 303 A CA 0.562 52.394 52.037 -0.342 0.000 0.843 303 A CB 0.027 18.577 19.000 -0.749 0.000 0.873 303 A HN 0.836 nan 8.150 nan 0.000 0.492 304 G N -2.082 106.716 108.800 -0.004 0.000 2.404 304 G HA2 0.428 4.389 3.960 0.001 0.000 0.298 304 G HA3 0.428 4.389 3.960 0.001 0.000 0.298 304 G C -1.875 173.141 174.900 0.193 0.000 1.577 304 G CA -0.438 44.825 45.100 0.272 0.000 0.847 304 G HN 0.553 nan 8.290 nan 0.000 0.598 305 Y N 0.362 120.641 120.300 -0.034 0.000 2.441 305 Y HA 0.749 5.300 4.550 0.001 0.000 0.334 305 Y C -0.592 175.167 175.900 -0.234 0.000 1.061 305 Y CA -0.049 57.934 58.100 -0.197 0.000 1.032 305 Y CB 1.946 40.181 38.460 -0.376 0.000 1.266 305 Y HN 1.438 nan 8.280 nan 0.000 0.441 306 A N 3.308 125.622 122.820 -0.843 0.000 2.574 306 A HA 0.966 5.287 4.320 0.001 0.000 0.297 306 A C -0.715 176.464 177.584 -0.675 0.000 1.062 306 A CA -0.129 51.563 52.037 -0.574 0.000 0.686 306 A CB 1.494 20.329 19.000 -0.275 0.000 1.285 306 A HN 1.718 nan 8.150 nan 0.000 0.403 307 G N -0.119 108.440 108.800 -0.402 0.000 2.325 307 G HA2 0.493 4.454 3.960 0.001 0.000 0.295 307 G HA3 0.493 4.454 3.960 0.001 0.000 0.295 307 G C -0.924 173.941 174.900 -0.059 0.000 1.274 307 G CA 0.467 45.445 45.100 -0.203 0.000 0.857 307 G HN 1.121 nan 8.290 nan 0.000 0.499 308 D N -1.490 118.964 120.400 0.090 0.000 2.520 308 D HA 0.155 4.796 4.640 0.001 0.000 0.223 308 D C 0.851 177.372 176.300 0.369 0.000 1.186 308 D CA 0.665 54.849 54.000 0.307 0.000 0.821 308 D CB 0.471 41.492 40.800 0.369 0.000 1.072 308 D HN 0.968 nan 8.370 nan 0.000 0.518 309 V N -1.643 118.341 119.914 0.116 0.000 2.483 309 V HA 0.852 4.973 4.120 0.001 0.000 0.295 309 V C -1.412 174.792 176.094 0.183 0.000 1.035 309 V CA -0.642 61.735 62.300 0.129 0.000 0.896 309 V CB 1.132 32.963 31.823 0.012 0.000 0.986 309 V HN 0.032 nan 8.190 nan 0.000 0.447 310 W N 3.186 124.526 121.300 0.067 0.000 3.031 310 W HA 0.711 5.373 4.660 0.003 0.000 0.337 310 W C -1.089 175.446 176.519 0.027 0.000 1.187 310 W CA -1.234 56.127 57.345 0.027 0.000 1.166 310 W CB 1.709 31.079 29.460 -0.149 0.000 1.437 310 W HN 0.689 nan 8.180 nan 0.000 0.551 311 F N 5.315 125.329 119.950 0.107 0.000 2.444 311 F HA 0.621 5.150 4.527 0.002 0.000 0.342 311 F C -1.765 174.102 175.800 0.113 0.000 1.121 311 F CA -2.467 55.568 58.000 0.059 0.000 0.997 311 F CB 1.173 40.144 39.000 -0.048 0.000 1.130 311 F HN 0.033 nan 8.300 nan 0.000 0.454 312 P HA 0.119 nan 4.420 nan 0.000 0.302 312 P C -1.673 175.487 177.300 -0.234 0.000 1.301 312 P CA -0.274 62.354 63.100 -0.786 0.000 0.745 312 P CB 0.741 31.991 31.700 -0.751 0.000 1.331 313 Q N -0.824 118.858 119.800 -0.197 0.000 2.263 313 Q HA 0.410 4.751 4.340 0.001 0.000 0.262 313 Q C -2.589 173.336 176.000 -0.124 0.000 0.984 313 Q CA -1.645 54.094 55.803 -0.107 0.000 0.813 313 Q CB 1.234 29.969 28.738 -0.006 0.000 1.299 313 Q HN 0.237 nan 8.270 nan 0.000 0.428 314 P HA 0.208 nan 4.420 nan 0.000 0.271 314 P C -1.090 176.086 177.300 -0.206 0.000 1.226 314 P CA -0.238 62.783 63.100 -0.132 0.000 0.765 314 P CB 0.857 32.549 31.700 -0.014 0.000 0.835 315 A N 5.986 128.576 122.820 -0.383 0.000 2.598 315 A HA 0.136 4.457 4.320 0.001 0.000 0.239 315 A C -1.741 175.732 177.584 -0.184 0.000 1.032 315 A CA -0.627 51.201 52.037 -0.349 0.000 0.760 315 A CB -1.276 17.138 19.000 -0.977 0.000 0.946 315 A HN 0.440 nan 8.150 nan 0.000 0.512 316 P HA -0.035 nan 4.420 nan 0.000 0.266 316 P C 0.580 177.874 177.300 -0.009 0.000 1.180 316 P CA 0.255 63.345 63.100 -0.016 0.000 0.765 316 P CB 0.397 32.104 31.700 0.013 0.000 0.806 317 K N 1.506 121.896 120.400 -0.017 0.000 2.280 317 K HA -0.152 4.169 4.320 0.001 0.000 0.202 317 K C 1.060 177.679 176.600 0.031 0.000 1.047 317 K CA 1.579 57.862 56.287 -0.008 0.000 0.942 317 K CB -0.158 32.336 32.500 -0.010 0.000 0.739 317 K HN 0.615 nan 8.250 nan 0.000 0.457 318 D N -0.954 119.470 120.400 0.040 0.000 2.363 318 D HA -0.094 4.547 4.640 0.001 0.000 0.214 318 D C 0.172 176.529 176.300 0.095 0.000 1.093 318 D CA -0.195 53.836 54.000 0.053 0.000 0.837 318 D CB -0.373 40.438 40.800 0.018 0.000 0.948 318 D HN 0.057 nan 8.370 nan 0.000 0.507 319 H N 2.522 121.619 119.070 0.046 0.000 3.125 319 H HA -0.015 4.541 4.556 0.001 0.000 0.310 319 H C -1.249 174.189 175.328 0.183 0.000 0.980 319 H CA -0.432 55.677 56.048 0.102 0.000 1.422 319 H CB 1.364 31.228 29.762 0.170 0.000 1.432 319 H HN 0.024 nan 8.280 nan 0.000 0.577 320 P HA -0.164 nan 4.420 nan 0.000 0.220 320 P C 1.245 178.856 177.300 0.519 0.000 1.148 320 P CA 0.992 64.258 63.100 0.278 0.000 0.803 320 P CB -0.045 31.751 31.700 0.160 0.000 0.782 321 W N 1.165 122.759 121.300 0.490 0.000 2.525 321 W HA 0.050 4.713 4.660 0.004 0.000 0.259 321 W C 2.395 179.043 176.519 0.214 0.000 1.253 321 W CA 0.452 57.945 57.345 0.246 0.000 1.262 321 W CB -1.001 28.515 29.460 0.094 0.000 1.122 321 W HN 0.045 nan 8.180 nan 0.000 0.607 322 R N -1.036 119.816 120.500 0.587 0.000 2.119 322 R HA -0.037 4.303 4.340 0.001 0.000 0.222 322 R C 1.941 178.380 176.300 0.232 0.000 1.088 322 R CA 1.867 58.233 56.100 0.444 0.000 0.984 322 R CB -0.627 29.892 30.300 0.365 0.000 0.884 322 R HN 0.182 nan 8.270 nan 0.000 0.447 323 T N -2.355 112.311 114.554 0.187 0.000 3.003 323 T HA 0.201 4.552 4.350 0.001 0.000 0.261 323 T C 0.926 175.651 174.700 0.042 0.000 1.003 323 T CA -0.507 61.644 62.100 0.086 0.000 0.917 323 T CB 0.061 68.971 68.868 0.070 0.000 1.084 323 T HN 0.074 nan 8.240 nan 0.000 0.522 324 M N 1.213 120.859 119.600 0.077 0.000 2.245 324 M HA 0.380 4.861 4.480 0.001 0.000 0.312 324 M C -2.752 173.514 176.300 -0.056 0.000 1.070 324 M CA -1.303 54.009 55.300 0.020 0.000 1.162 324 M CB -0.596 32.028 32.600 0.040 0.000 1.448 324 M HN -0.208 nan 8.290 nan 0.000 0.446 325 P HA 0.184 nan 4.420 nan 0.000 0.277 325 P C -1.317 175.869 177.300 -0.189 0.000 1.240 325 P CA 0.066 62.985 63.100 -0.301 0.000 0.798 325 P CB 0.088 31.572 31.700 -0.361 0.000 0.979 326 Y N -1.377 118.886 120.300 -0.061 0.000 3.491 326 Y HA -0.268 4.283 4.550 0.002 0.000 0.215 326 Y C 0.469 176.374 175.900 0.009 0.000 1.219 326 Y CA 0.495 58.580 58.100 -0.026 0.000 1.485 326 Y CB -2.888 35.557 38.460 -0.025 0.000 1.450 326 Y HN 0.452 nan 8.280 nan 0.000 0.603 327 N N 0.104 118.839 118.700 0.058 0.000 2.430 327 N HA 0.620 5.361 4.740 0.001 0.000 0.292 327 N C 0.695 176.214 175.510 0.015 0.000 1.051 327 N CA -0.167 52.898 53.050 0.025 0.000 0.917 327 N CB 2.075 40.554 38.487 -0.013 0.000 1.164 327 N HN 0.252 nan 8.380 nan 0.000 0.484 328 G N 1.908 110.694 108.800 -0.024 0.000 4.044 328 G HA2 0.174 4.135 3.960 0.001 0.000 0.297 328 G HA3 0.174 4.135 3.960 0.001 0.000 0.297 328 G C -0.040 174.829 174.900 -0.051 0.000 1.101 328 G CA -0.476 44.603 45.100 -0.034 0.000 0.884 328 G HN 0.434 nan 8.290 nan 0.000 0.538 329 M N 2.241 121.818 119.600 -0.039 0.000 2.248 329 M HA 0.170 4.651 4.480 0.001 0.000 0.343 329 M C 0.980 177.372 176.300 0.154 0.000 1.243 329 M CA 0.277 55.570 55.300 -0.012 0.000 1.025 329 M CB -0.004 32.587 32.600 -0.014 0.000 1.759 329 M HN 0.324 nan 8.290 nan 0.000 0.452 330 T N 1.404 116.099 114.554 0.235 0.000 2.949 330 T HA 0.784 5.135 4.350 0.001 0.000 0.287 330 T C -2.677 172.368 174.700 0.576 0.000 1.034 330 T CA -2.021 60.287 62.100 0.348 0.000 1.018 330 T CB 1.793 70.860 68.868 0.332 0.000 1.135 330 T HN 0.294 nan 8.240 nan 0.000 0.532 331 P HA 0.113 nan 4.420 nan 0.000 0.274 331 P C -0.421 177.121 177.300 0.405 0.000 1.264 331 P CA -0.402 62.892 63.100 0.324 0.000 0.795 331 P CB 0.055 31.797 31.700 0.070 0.000 1.064 332 H N 1.555 120.766 119.070 0.234 0.000 3.205 332 H HA 0.164 4.721 4.556 0.001 0.000 0.262 332 H C 0.732 176.172 175.328 0.187 0.000 1.333 332 H CA -0.089 56.132 56.048 0.289 0.000 1.499 332 H CB -0.518 29.435 29.762 0.318 0.000 1.609 332 H HN 0.308 nan 8.280 nan 0.000 0.498 333 I N 0.749 121.340 120.570 0.035 0.000 4.779 333 I HA 0.033 4.204 4.170 0.001 0.000 0.339 333 I C 1.710 177.493 176.117 -0.556 0.000 1.293 333 I CA 0.013 61.102 61.300 -0.350 0.000 1.324 333 I CB 0.188 38.051 38.000 -0.228 0.000 1.424 333 I HN 0.334 nan 8.210 nan 0.000 0.489 334 S N 2.113 117.563 115.700 -0.415 0.000 2.374 334 S HA -0.092 4.378 4.470 0.001 0.000 0.227 334 S C 1.772 176.162 174.600 -0.350 0.000 1.037 334 S CA 1.546 59.373 58.200 -0.622 0.000 1.024 334 S CB -1.223 61.763 63.200 -0.356 0.000 0.861 334 S HN 0.607 nan 8.310 nan 0.000 0.456 335 G N -0.329 108.317 108.800 -0.256 0.000 3.518 335 G HA2 0.346 4.307 3.960 0.001 0.000 0.273 335 G HA3 0.346 4.307 3.960 0.001 0.000 0.273 335 G C 0.389 175.050 174.900 -0.398 0.000 1.199 335 G CA 0.292 45.349 45.100 -0.072 0.000 0.899 335 G HN 0.504 nan 8.290 nan 0.000 0.533 336 T N 1.066 115.137 114.554 -0.804 0.000 3.415 336 T HA 0.261 4.612 4.350 0.001 0.000 0.282 336 T C 1.149 175.678 174.700 -0.284 0.000 1.007 336 T CA 0.045 61.839 62.100 -0.510 0.000 0.958 336 T CB -0.605 67.850 68.868 -0.687 0.000 1.171 336 T HN 0.315 nan 8.240 nan 0.000 0.500 337 T N 0.195 114.618 114.554 -0.218 0.000 2.791 337 T HA 0.218 4.569 4.350 0.001 0.000 0.323 337 T C 1.800 176.413 174.700 -0.145 0.000 1.082 337 T CA -0.538 61.477 62.100 -0.142 0.000 1.084 337 T CB 0.485 69.303 68.868 -0.083 0.000 0.992 337 T HN 0.227 nan 8.240 nan 0.000 0.547 338 L N 0.756 121.909 121.223 -0.117 0.000 2.081 338 L HA -0.153 4.188 4.340 0.001 0.000 0.212 338 L C 3.137 179.902 176.870 -0.175 0.000 1.080 338 L CA 1.785 56.536 54.840 -0.149 0.000 0.754 338 L CB -1.347 40.643 42.059 -0.116 0.000 0.893 338 L HN 0.859 nan 8.230 nan 0.000 0.433 339 T N -0.134 114.350 114.554 -0.117 0.000 2.684 339 T HA -0.210 4.141 4.350 0.001 0.000 0.267 339 T C 2.042 176.676 174.700 -0.110 0.000 1.036 339 T CA 1.390 63.437 62.100 -0.089 0.000 1.148 339 T CB -0.361 68.484 68.868 -0.038 0.000 0.863 339 T HN 0.466 nan 8.240 nan 0.000 0.436 340 A N 1.479 124.233 122.820 -0.111 0.000 1.902 340 A HA -0.186 4.135 4.320 0.001 0.000 0.217 340 A C 2.341 179.669 177.584 -0.426 0.000 1.181 340 A CA 1.606 53.588 52.037 -0.092 0.000 0.623 340 A CB -0.726 18.292 19.000 0.029 0.000 0.818 340 A HN 0.567 nan 8.150 nan 0.000 0.443 341 Q N -0.600 118.817 119.800 -0.638 0.000 2.061 341 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 341 Q C 2.491 178.024 176.000 -0.778 0.000 0.984 341 Q CA 1.537 56.690 55.803 -1.084 0.000 0.846 341 Q CB -0.460 27.908 28.738 -0.616 0.000 0.902 341 Q HN 0.691 nan 8.270 nan 0.000 0.421 342 A N 1.478 124.021 122.820 -0.462 0.000 1.873 342 A HA -0.258 4.063 4.320 0.001 0.000 0.218 342 A C 2.051 179.576 177.584 -0.097 0.000 1.193 342 A CA 1.679 53.541 52.037 -0.291 0.000 0.629 342 A CB -0.554 18.410 19.000 -0.061 0.000 0.826 342 A HN 0.243 nan 8.150 nan 0.000 0.447 343 R N -1.331 119.129 120.500 -0.068 0.000 2.080 343 R HA -0.187 4.154 4.340 0.001 0.000 0.236 343 R C 2.250 178.618 176.300 0.113 0.000 1.137 343 R CA 1.965 58.111 56.100 0.076 0.000 0.943 343 R CB -0.724 29.670 30.300 0.157 0.000 0.846 343 R HN 0.881 nan 8.270 nan 0.000 0.431 344 Y N -0.918 119.414 120.300 0.053 0.000 2.439 344 Y HA 0.241 4.792 4.550 0.002 0.000 0.292 344 Y C 2.064 177.959 175.900 -0.008 0.000 1.130 344 Y CA 0.032 58.144 58.100 0.020 0.000 1.254 344 Y CB -0.690 37.784 38.460 0.024 0.000 1.000 344 Y HN -0.049 nan 8.280 nan 0.000 0.554 345 A N 1.753 124.582 122.820 0.014 0.000 1.855 345 A HA 0.026 4.346 4.320 0.001 0.000 0.215 345 A C 2.566 180.264 177.584 0.191 0.000 1.191 345 A CA 1.985 54.038 52.037 0.026 0.000 0.613 345 A CB -1.439 17.353 19.000 -0.347 0.000 0.829 345 A HN 0.609 nan 8.150 nan 0.000 0.442 346 A N -0.521 122.464 122.820 0.276 0.000 1.917 346 A HA -0.002 4.319 4.320 0.001 0.000 0.219 346 A C 2.365 180.032 177.584 0.138 0.000 1.182 346 A CA 2.225 54.408 52.037 0.243 0.000 0.633 346 A CB -1.355 17.776 19.000 0.219 0.000 0.819 346 A HN 0.790 nan 8.150 nan 0.000 0.448 347 G N -1.973 106.898 108.800 0.119 0.000 2.430 347 G HA2 -0.003 3.957 3.960 0.001 0.000 0.216 347 G HA3 -0.003 3.957 3.960 0.001 0.000 0.216 347 G C 1.512 176.381 174.900 -0.051 0.000 1.146 347 G CA 1.422 46.538 45.100 0.028 0.000 0.793 347 G HN 0.428 nan 8.290 nan 0.000 0.537 348 T N 0.431 114.992 114.554 0.011 0.000 2.652 348 T HA -0.130 4.220 4.350 0.001 0.000 0.267 348 T C 2.327 177.050 174.700 0.038 0.000 1.039 348 T CA 1.429 63.534 62.100 0.008 0.000 1.153 348 T CB -0.126 68.778 68.868 0.059 0.000 0.863 348 T HN 0.352 nan 8.240 nan 0.000 0.428 349 R N 1.018 121.549 120.500 0.052 0.000 2.070 349 R HA -0.116 4.225 4.340 0.001 0.000 0.233 349 R C 2.419 178.714 176.300 -0.008 0.000 1.137 349 R CA 1.800 57.893 56.100 -0.013 0.000 0.945 349 R CB -0.316 29.894 30.300 -0.149 0.000 0.845 349 R HN 0.454 nan 8.270 nan 0.000 0.430 350 E N 0.376 120.592 120.200 0.026 0.000 2.108 350 E HA -0.267 4.084 4.350 0.001 0.000 0.203 350 E C 1.957 178.637 176.600 0.134 0.000 1.022 350 E CA 2.220 58.676 56.400 0.094 0.000 0.823 350 E CB -0.176 29.626 29.700 0.170 0.000 0.744 350 E HN 0.496 nan 8.360 nan 0.000 0.456 351 I N 0.571 121.200 120.570 0.098 0.000 2.163 351 I HA -0.295 3.875 4.170 0.001 0.000 0.240 351 I C 2.565 178.732 176.117 0.082 0.000 1.081 351 I CA 0.761 62.119 61.300 0.096 0.000 1.353 351 I CB -0.274 37.720 38.000 -0.010 0.000 1.054 351 I HN 0.167 nan 8.210 nan 0.000 0.407 352 L N 0.378 121.641 121.223 0.066 0.000 2.013 352 L HA -0.212 4.128 4.340 0.001 0.000 0.212 352 L C 1.432 178.450 176.870 0.247 0.000 1.073 352 L CA 1.209 56.098 54.840 0.082 0.000 0.753 352 L CB -0.655 41.588 42.059 0.307 0.000 0.890 352 L HN 0.311 nan 8.230 nan 0.000 0.432 356 F N 2.000 122.014 119.950 0.107 0.000 2.365 356 F HA 0.056 4.583 4.527 0.001 0.000 0.300 356 F C 1.916 177.720 175.800 0.007 0.000 1.090 356 F CA 1.643 59.661 58.000 0.030 0.000 1.408 356 F CB -0.492 38.603 39.000 0.158 0.000 1.060 356 F HN 0.226 nan 8.300 nan 0.000 0.534 357 E N -0.123 120.188 120.200 0.184 0.000 2.423 357 E HA 0.248 4.598 4.350 0.001 0.000 0.198 357 E C 1.329 177.943 176.600 0.023 0.000 1.038 357 E CA 0.116 56.582 56.400 0.109 0.000 1.011 357 E CB -0.424 29.355 29.700 0.131 0.000 1.118 357 E HN 0.249 nan 8.360 nan 0.000 0.451 358 G N 2.541 111.301 108.800 -0.066 0.000 2.471 358 G HA2 -0.367 3.594 3.960 0.001 0.000 0.301 358 G HA3 -0.367 3.594 3.960 0.001 0.000 0.301 358 G C 0.171 175.051 174.900 -0.033 0.000 0.902 358 G CA 1.269 46.305 45.100 -0.108 0.000 1.002 358 G HN 0.405 nan 8.290 nan 0.000 0.509 359 R N -0.037 120.465 120.500 0.003 0.000 2.604 359 R HA 0.680 5.021 4.340 0.001 0.000 0.287 359 R C -2.397 173.929 176.300 0.043 0.000 0.970 359 R CA -1.995 54.123 56.100 0.028 0.000 0.946 359 R CB 0.870 31.196 30.300 0.044 0.000 1.127 359 R HN 0.015 nan 8.270 nan 0.000 0.473 360 P HA 0.085 nan 4.420 nan 0.000 0.267 360 P C -0.638 176.701 177.300 0.066 0.000 1.205 360 P CA 0.113 63.241 63.100 0.048 0.000 0.765 360 P CB 0.351 32.071 31.700 0.032 0.000 0.828 361 I N 2.937 123.562 120.570 0.092 0.000 2.696 361 I HA 0.087 4.258 4.170 0.001 0.000 0.284 361 I C 1.330 177.486 176.117 0.065 0.000 1.129 361 I CA -0.455 60.918 61.300 0.121 0.000 1.410 361 I CB 0.358 38.459 38.000 0.169 0.000 1.399 361 I HN 0.216 nan 8.210 nan 0.000 0.579 362 R N 3.957 124.460 120.500 0.006 0.000 2.523 362 R HA -0.091 4.250 4.340 0.001 0.000 0.281 362 R C 0.429 176.681 176.300 -0.081 0.000 0.969 362 R CA 0.016 56.023 56.100 -0.155 0.000 1.093 362 R CB 0.077 30.032 30.300 -0.574 0.000 0.917 362 R HN 0.614 nan 8.270 nan 0.000 0.408 363 D N 2.242 122.609 120.400 -0.055 0.000 2.133 363 D HA -0.257 4.384 4.640 0.001 0.000 0.195 363 D C 1.694 177.992 176.300 -0.004 0.000 0.997 363 D CA 1.764 55.757 54.000 -0.012 0.000 0.840 363 D CB 0.013 40.807 40.800 -0.011 0.000 0.947 363 D HN 0.682 nan 8.370 nan 0.000 0.452 364 E N 0.289 120.454 120.200 -0.058 0.000 2.338 364 E HA -0.206 4.145 4.350 0.001 0.000 0.197 364 E C 1.054 177.718 176.600 0.107 0.000 1.007 364 E CA 0.810 57.206 56.400 -0.008 0.000 0.849 364 E CB -0.357 29.331 29.700 -0.021 0.000 0.774 364 E HN 0.395 nan 8.360 nan 0.000 0.506 365 Y N 0.928 121.256 120.300 0.047 0.000 2.523 365 Y HA 0.290 4.842 4.550 0.002 0.000 0.279 365 Y C 1.150 177.062 175.900 0.020 0.000 1.139 365 Y CA -0.335 57.788 58.100 0.037 0.000 1.296 365 Y CB -0.009 38.478 38.460 0.045 0.000 1.045 365 Y HN -0.078 nan 8.280 nan 0.000 0.538 366 L N 0.388 121.710 121.223 0.165 0.000 2.290 366 L HA 0.193 4.534 4.340 0.001 0.000 0.284 366 L C 0.847 177.756 176.870 0.065 0.000 1.078 366 L CA 0.002 54.902 54.840 0.100 0.000 0.815 366 L CB 1.255 43.360 42.059 0.076 0.000 1.162 366 L HN 0.027 nan 8.230 nan 0.000 0.435 367 I N 2.508 123.105 120.570 0.044 0.000 2.899 367 I HA 0.093 4.264 4.170 0.001 0.000 0.257 367 I C 0.034 176.163 176.117 0.019 0.000 1.115 367 I CA 0.482 61.798 61.300 0.025 0.000 1.451 367 I CB 0.595 38.600 38.000 0.009 0.000 1.251 367 I HN 0.242 nan 8.210 nan 0.000 0.456 368 V N 1.387 121.310 119.914 0.015 0.000 2.656 368 V HA 0.403 4.524 4.120 0.001 0.000 0.307 368 V C -0.573 175.535 176.094 0.025 0.000 1.051 368 V CA -0.561 61.748 62.300 0.015 0.000 0.893 368 V CB 2.048 33.873 31.823 0.004 0.000 0.999 368 V HN 0.228 nan 8.190 nan 0.000 0.426 369 Q N 0.000 119.819 119.800 0.032 0.000 2.315 369 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 369 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 369 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 369 Q HN 0.000 nan 8.270 nan 0.000 0.481