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 3iqx_1_B DATA FIRST_RESID 13 DATA SEQUENCE SMEPTLQSIL DQRSLRWIFV GGKGGVGKTT TSCSLAIQLA KVRRSVLLLS DATA SEQUENCE TDPAHNLSDA FSQKFGKEAR LVEGFDNLYA MEIDPXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXI DEAMSFAEVL KQVNSLSYET IVFDTAPTGH DATA SEQUENCE TLRFLQFPTV LEXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXME DATA SEQUENCE KLDSLRVTIS EVNAQFKDER LTTFVCVCIP EFLSLYETER MIQELANYGI DATA SEQUENCE DTHCIVVNQL LFPKPGSDCE QCTARRRMQK KYLDQIEELY DEEFNVVKMP DATA SEQUENCE LLVEEVRGKE RLEKFSEMLI KPFVP 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.624 174.600 0.040 0.000 1.055 13 S CA 0.000 58.229 58.200 0.048 0.000 1.107 13 S CB 0.000 63.226 63.200 0.044 0.000 0.593 14 M N 2.006 121.638 119.600 0.053 0.000 2.762 14 M HA 0.632 5.108 4.480 -0.006 0.000 0.306 14 M C -0.039 176.295 176.300 0.057 0.000 1.223 14 M CA -1.035 54.290 55.300 0.043 0.000 0.896 14 M CB 0.486 33.109 32.600 0.039 0.000 1.684 14 M HN 0.526 nan 8.290 nan 0.000 0.491 15 E N 3.046 123.275 120.200 0.049 0.000 2.568 15 E HA -0.013 4.334 4.350 -0.006 0.000 0.262 15 E C -2.033 174.614 176.600 0.078 0.000 0.961 15 E CA -0.320 56.114 56.400 0.056 0.000 0.945 15 E CB 0.074 29.802 29.700 0.048 0.000 0.924 15 E HN 0.248 nan 8.360 nan 0.000 0.467 16 P HA 0.058 nan 4.420 nan 0.000 0.220 16 P C -0.964 176.385 177.300 0.081 0.000 1.806 16 P CA -0.082 63.072 63.100 0.090 0.000 0.976 16 P CB -0.048 31.703 31.700 0.085 0.000 1.952 17 T N -1.582 113.022 114.554 0.084 0.000 2.885 17 T HA 0.271 4.618 4.350 -0.006 0.000 0.322 17 T C 0.368 175.120 174.700 0.085 0.000 1.387 17 T CA -0.739 61.404 62.100 0.072 0.000 1.041 17 T CB 0.757 69.657 68.868 0.055 0.000 1.287 17 T HN -0.067 nan 8.240 nan 0.000 0.491 18 L N 1.786 123.053 121.223 0.073 0.000 2.610 18 L HA 0.057 4.393 4.340 -0.006 0.000 0.232 18 L C 2.644 179.560 176.870 0.077 0.000 1.149 18 L CA 0.317 55.205 54.840 0.080 0.000 0.872 18 L CB -0.411 41.683 42.059 0.059 0.000 0.992 18 L HN 0.788 nan 8.230 nan 0.000 0.447 19 Q N 1.206 121.044 119.800 0.065 0.000 2.182 19 Q HA -0.281 4.055 4.340 -0.006 0.000 0.213 19 Q C 2.243 178.278 176.000 0.059 0.000 1.000 19 Q CA 2.690 58.525 55.803 0.053 0.000 0.889 19 Q CB -0.379 28.385 28.738 0.044 0.000 0.932 19 Q HN 0.596 nan 8.270 nan 0.000 0.415 20 S N -0.554 115.194 115.700 0.081 0.000 2.400 20 S HA -0.137 4.330 4.470 -0.006 0.000 0.232 20 S C 1.837 176.501 174.600 0.107 0.000 1.025 20 S CA 1.370 59.625 58.200 0.091 0.000 0.993 20 S CB -0.387 62.895 63.200 0.135 0.000 0.808 20 S HN 0.416 nan 8.310 nan 0.000 0.478 21 I N 0.573 121.208 120.570 0.109 0.000 2.584 21 I HA 0.026 4.193 4.170 -0.006 0.000 0.255 21 I C 2.035 178.181 176.117 0.049 0.000 1.145 21 I CA 0.516 61.865 61.300 0.081 0.000 1.462 21 I CB -0.844 37.190 38.000 0.057 0.000 1.102 21 I HN 0.271 nan 8.210 nan 0.000 0.433 22 L N 1.083 122.333 121.223 0.045 0.000 1.989 22 L HA -0.230 4.107 4.340 -0.006 0.000 0.211 22 L C 2.215 179.102 176.870 0.027 0.000 1.071 22 L CA 1.920 56.779 54.840 0.032 0.000 0.749 22 L CB -1.261 40.817 42.059 0.032 0.000 0.890 22 L HN 0.218 nan 8.230 nan 0.000 0.431 23 D N -0.792 119.627 120.400 0.032 0.000 2.117 23 D HA -0.191 4.445 4.640 -0.006 0.000 0.197 23 D C 1.437 177.749 176.300 0.019 0.000 0.987 23 D CA 0.559 54.573 54.000 0.023 0.000 0.829 23 D CB -0.084 40.728 40.800 0.021 0.000 0.961 23 D HN 0.391 nan 8.370 nan 0.000 0.460 24 Q N 1.286 121.103 119.800 0.028 0.000 2.613 24 Q HA 0.034 4.371 4.340 -0.006 0.000 0.228 24 Q C 0.905 176.909 176.000 0.007 0.000 1.318 24 Q CA -0.114 55.702 55.803 0.022 0.000 0.907 24 Q CB 0.144 28.910 28.738 0.045 0.000 1.593 24 Q HN -0.032 nan 8.270 nan 0.000 0.559 25 R N 0.447 120.946 120.500 -0.001 0.000 2.127 25 R HA -0.157 4.179 4.340 -0.006 0.000 0.238 25 R C 1.880 178.165 176.300 -0.024 0.000 1.134 25 R CA 1.852 57.946 56.100 -0.010 0.000 0.975 25 R CB 0.101 30.395 30.300 -0.010 0.000 0.865 25 R HN 0.564 nan 8.270 nan 0.000 0.447 26 S N 0.761 116.444 115.700 -0.029 0.000 2.402 26 S HA -0.131 4.335 4.470 -0.006 0.000 0.233 26 S C 0.739 175.293 174.600 -0.075 0.000 1.030 26 S CA 0.579 58.748 58.200 -0.051 0.000 1.003 26 S CB -0.288 62.885 63.200 -0.046 0.000 0.813 26 S HN 0.256 nan 8.310 nan 0.000 0.477 27 L N 1.644 122.833 121.223 -0.057 0.000 2.615 27 L HA -0.009 4.328 4.340 -0.006 0.000 0.284 27 L C 1.503 178.317 176.870 -0.094 0.000 1.237 27 L CA 0.274 55.071 54.840 -0.072 0.000 0.905 27 L CB 0.223 42.261 42.059 -0.035 0.000 1.149 27 L HN 0.177 nan 8.230 nan 0.000 0.499 28 R N 2.731 123.136 120.500 -0.158 0.000 2.320 28 R HA 0.143 4.480 4.340 -0.006 0.000 0.193 28 R C -0.710 175.620 176.300 0.051 0.000 0.885 28 R CA 0.244 56.247 56.100 -0.162 0.000 1.085 28 R CB 0.603 30.658 30.300 -0.409 0.000 1.253 28 R HN 0.494 nan 8.270 nan 0.000 0.636 29 W N 1.994 123.172 121.300 -0.203 0.000 2.413 29 W HA 0.465 5.122 4.660 -0.005 0.000 0.308 29 W C -1.113 175.072 176.519 -0.558 0.000 0.997 29 W CA -1.447 55.699 57.345 -0.333 0.000 1.447 29 W CB 0.287 29.296 29.460 -0.752 0.000 1.263 29 W HN -0.055 nan 8.180 nan 0.000 0.416 30 I N 3.976 124.462 120.570 -0.141 0.000 2.315 30 I HA 0.278 4.445 4.170 -0.006 0.000 0.291 30 I C -0.569 175.385 176.117 -0.271 0.000 1.006 30 I CA -0.640 60.531 61.300 -0.214 0.000 1.265 30 I CB 0.491 38.445 38.000 -0.077 0.000 1.387 30 I HN -0.052 nan 8.210 nan 0.000 0.475 31 F N 5.522 125.331 119.950 -0.235 0.000 2.436 31 F HA 0.422 4.947 4.527 -0.004 0.000 0.340 31 F C 0.131 175.897 175.800 -0.055 0.000 1.113 31 F CA -0.854 56.976 58.000 -0.284 0.000 1.022 31 F CB 1.769 40.175 39.000 -0.991 0.000 1.128 31 F HN 0.025 nan 8.300 nan 0.000 0.466 32 V N 3.503 123.590 119.914 0.289 0.000 2.328 32 V HA 0.757 4.873 4.120 -0.006 0.000 0.278 32 V C 0.305 176.535 176.094 0.227 0.000 1.021 32 V CA -0.533 61.898 62.300 0.219 0.000 0.838 32 V CB 0.906 32.815 31.823 0.143 0.000 0.999 32 V HN 0.883 nan 8.190 nan 0.000 0.447 33 G N 2.363 111.302 108.800 0.232 0.000 2.600 33 G HA2 0.926 4.883 3.960 -0.006 0.000 0.303 33 G HA3 0.926 4.883 3.960 -0.006 0.000 0.303 33 G C -0.239 174.696 174.900 0.059 0.000 1.253 33 G CA -0.279 44.908 45.100 0.144 0.000 0.974 33 G HN 1.239 nan 8.290 nan 0.000 0.483 34 G N -0.948 107.859 108.800 0.012 0.000 2.352 34 G HA2 0.343 4.299 3.960 -0.006 0.000 0.283 34 G HA3 0.343 4.299 3.960 -0.006 0.000 0.283 34 G C -1.368 173.519 174.900 -0.022 0.000 1.308 34 G CA -0.780 44.311 45.100 -0.015 0.000 0.892 34 G HN 0.605 nan 8.290 nan 0.000 0.504 35 K N -0.093 120.289 120.400 -0.029 0.000 2.098 35 K HA 0.562 4.878 4.320 -0.006 0.000 0.258 35 K C 0.900 177.487 176.600 -0.022 0.000 0.973 35 K CA 0.037 56.306 56.287 -0.032 0.000 0.898 35 K CB 1.116 33.591 32.500 -0.041 0.000 1.057 35 K HN 0.984 nan 8.250 nan 0.000 0.447 36 G N 0.428 109.215 108.800 -0.022 0.000 2.138 36 G HA2 0.201 4.158 3.960 -0.006 0.000 0.263 36 G HA3 0.201 4.158 3.960 -0.006 0.000 0.263 36 G C 0.809 175.699 174.900 -0.015 0.000 1.103 36 G CA 0.714 45.804 45.100 -0.018 0.000 1.014 36 G HN 0.870 nan 8.290 nan 0.000 0.418 37 G N 0.467 109.259 108.800 -0.014 0.000 2.143 37 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.249 37 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.249 37 G C 1.227 176.120 174.900 -0.011 0.000 0.981 37 G CA 0.697 45.789 45.100 -0.014 0.000 0.665 37 G HN 1.978 nan 8.290 nan 0.000 0.528 38 V N -2.454 117.455 119.914 -0.009 0.000 3.141 38 V HA 0.485 4.601 4.120 -0.006 0.000 0.265 38 V C 1.885 177.983 176.094 0.007 0.000 1.126 38 V CA 1.734 64.032 62.300 -0.003 0.000 1.141 38 V CB -0.257 31.561 31.823 -0.007 0.000 0.743 38 V HN 2.265 nan 8.190 nan 0.000 0.492 39 G N -0.275 108.525 108.800 0.000 0.000 2.147 39 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.128 39 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.128 39 G C 0.509 175.416 174.900 0.012 0.000 1.026 39 G CA 0.195 45.293 45.100 -0.003 0.000 0.693 39 G HN 0.431 nan 8.290 nan 0.000 0.499 40 K N -0.007 120.403 120.400 0.016 0.000 1.990 40 K HA -0.194 4.122 4.320 -0.006 0.000 0.225 40 K C 2.613 179.231 176.600 0.029 0.000 1.053 40 K CA 2.409 58.715 56.287 0.031 0.000 0.982 40 K CB -0.679 31.837 32.500 0.028 0.000 0.734 40 K HN 0.350 nan 8.250 nan 0.000 0.448 41 T N 0.895 115.457 114.554 0.012 0.000 2.565 41 T HA -0.248 4.099 4.350 -0.006 0.000 0.265 41 T C 2.051 176.749 174.700 -0.003 0.000 1.082 41 T CA 2.344 64.451 62.100 0.011 0.000 1.173 41 T CB -0.884 67.986 68.868 0.003 0.000 0.864 41 T HN 0.331 nan 8.240 nan 0.000 0.425 42 T N 1.629 116.158 114.554 -0.042 0.000 2.680 42 T HA -0.200 4.147 4.350 -0.006 0.000 0.268 42 T C 2.175 176.875 174.700 -0.001 0.000 1.033 42 T CA 2.010 64.056 62.100 -0.091 0.000 1.152 42 T CB -0.824 67.929 68.868 -0.191 0.000 0.859 42 T HN 0.534 nan 8.240 nan 0.000 0.452 43 T N 1.518 116.107 114.554 0.059 0.000 2.668 43 T HA -0.083 4.263 4.350 -0.006 0.000 0.262 43 T C 2.395 177.140 174.700 0.076 0.000 1.045 43 T CA 1.420 63.585 62.100 0.109 0.000 1.152 43 T CB -0.579 68.352 68.868 0.105 0.000 0.864 43 T HN 0.388 nan 8.240 nan 0.000 0.419 44 S N 1.272 117.007 115.700 0.058 0.000 2.390 44 S HA -0.255 4.211 4.470 -0.006 0.000 0.234 44 S C 2.441 177.064 174.600 0.038 0.000 1.063 44 S CA 1.586 59.814 58.200 0.046 0.000 1.108 44 S CB -1.237 61.990 63.200 0.045 0.000 0.975 44 S HN 0.607 nan 8.310 nan 0.000 0.442 45 C N 1.300 120.630 119.300 0.049 0.000 2.504 45 C HA -0.088 4.369 4.460 -0.006 0.000 0.285 45 C C 3.100 178.128 174.990 0.063 0.000 1.225 45 C CA 1.074 60.137 59.018 0.075 0.000 1.755 45 C CB -1.639 26.108 27.740 0.011 0.000 2.065 45 C HN 0.609 nan 8.230 nan 0.000 0.452 46 S N 0.705 116.446 115.700 0.070 0.000 2.393 46 S HA -0.255 4.212 4.470 -0.006 0.000 0.234 46 S C 1.701 176.343 174.600 0.070 0.000 1.064 46 S CA 1.980 60.243 58.200 0.104 0.000 1.088 46 S CB -0.687 62.630 63.200 0.196 0.000 0.939 46 S HN 0.484 nan 8.310 nan 0.000 0.448 47 L N 1.653 122.911 121.223 0.058 0.000 2.012 47 L HA -0.049 4.288 4.340 -0.006 0.000 0.210 47 L C 2.419 179.292 176.870 0.005 0.000 1.073 47 L CA 2.104 56.965 54.840 0.034 0.000 0.748 47 L CB -1.478 40.600 42.059 0.032 0.000 0.891 47 L HN 0.266 nan 8.230 nan 0.000 0.431 48 A N -0.091 122.720 122.820 -0.015 0.000 1.851 48 A HA -0.242 4.075 4.320 -0.006 0.000 0.216 48 A C 2.292 179.826 177.584 -0.083 0.000 1.195 48 A CA 2.241 54.240 52.037 -0.062 0.000 0.622 48 A CB -0.987 17.958 19.000 -0.091 0.000 0.831 48 A HN 0.494 nan 8.150 nan 0.000 0.444 49 I N -0.946 119.579 120.570 -0.076 0.000 2.181 49 I HA -0.367 3.799 4.170 -0.006 0.000 0.247 49 I C 2.822 178.926 176.117 -0.021 0.000 1.081 49 I CA 2.185 63.428 61.300 -0.095 0.000 1.340 49 I CB -0.370 37.647 38.000 0.028 0.000 1.036 49 I HN 0.425 nan 8.210 nan 0.000 0.417 50 Q N 0.597 120.403 119.800 0.009 0.000 2.137 50 Q HA -0.042 4.294 4.340 -0.006 0.000 0.198 50 Q C 2.145 178.154 176.000 0.014 0.000 0.960 50 Q CA 1.214 57.033 55.803 0.026 0.000 0.847 50 Q CB -0.046 28.712 28.738 0.033 0.000 0.915 50 Q HN 0.471 nan 8.270 nan 0.000 0.448 51 L N -0.554 120.668 121.223 -0.002 0.000 2.056 51 L HA -0.079 4.257 4.340 -0.006 0.000 0.207 51 L C 2.202 179.067 176.870 -0.009 0.000 1.078 51 L CA 0.931 55.768 54.840 -0.005 0.000 0.749 51 L CB -0.574 41.475 42.059 -0.016 0.000 0.901 51 L HN 0.251 nan 8.230 nan 0.000 0.433 52 A N 0.044 122.843 122.820 -0.035 0.000 2.084 52 A HA -0.296 4.021 4.320 -0.006 0.000 0.221 52 A C 2.306 179.895 177.584 0.009 0.000 1.161 52 A CA 2.129 54.142 52.037 -0.040 0.000 0.653 52 A CB -0.499 18.422 19.000 -0.132 0.000 0.802 52 A HN 0.403 nan 8.150 nan 0.000 0.457 53 K N -0.195 120.220 120.400 0.025 0.000 2.228 53 K HA 0.009 4.326 4.320 -0.006 0.000 0.202 53 K C 0.721 177.343 176.600 0.036 0.000 1.051 53 K CA 1.387 57.703 56.287 0.048 0.000 0.960 53 K CB 0.033 32.568 32.500 0.057 0.000 0.743 53 K HN 0.549 nan 8.250 nan 0.000 0.458 54 V N -1.056 118.873 119.914 0.026 0.000 2.771 54 V HA 0.531 4.648 4.120 -0.006 0.000 0.355 54 V C -0.938 175.166 176.094 0.017 0.000 1.289 54 V CA -0.943 61.370 62.300 0.022 0.000 1.231 54 V CB 0.003 31.838 31.823 0.021 0.000 1.396 54 V HN 0.035 nan 8.190 nan 0.000 0.628 55 R N -0.180 120.331 120.500 0.019 0.000 2.795 55 R HA 0.542 4.879 4.340 -0.006 0.000 0.268 55 R C 0.536 176.853 176.300 0.028 0.000 1.041 55 R CA -0.632 55.480 56.100 0.019 0.000 0.927 55 R CB 1.666 31.976 30.300 0.017 0.000 1.235 55 R HN 0.213 nan 8.270 nan 0.000 0.463 56 R N 0.485 121.003 120.500 0.030 0.000 2.073 56 R HA -0.005 4.331 4.340 -0.006 0.000 0.229 56 R C -0.061 176.279 176.300 0.066 0.000 1.120 56 R CA 1.581 57.703 56.100 0.037 0.000 0.967 56 R CB 0.242 30.556 30.300 0.023 0.000 0.862 56 R HN 0.665 nan 8.270 nan 0.000 0.436 57 S N -1.576 114.177 115.700 0.089 0.000 2.543 57 S HA 0.461 4.928 4.470 -0.006 0.000 0.274 57 S C -1.110 173.589 174.600 0.165 0.000 1.149 57 S CA -1.124 57.177 58.200 0.169 0.000 0.866 57 S CB 2.390 65.748 63.200 0.262 0.000 1.111 57 S HN -0.102 nan 8.310 nan 0.000 0.457 58 V N 2.108 122.113 119.914 0.151 0.000 2.623 58 V HA 0.648 4.765 4.120 -0.006 0.000 0.304 58 V C -0.992 175.062 176.094 -0.067 0.000 1.054 58 V CA -0.666 61.649 62.300 0.026 0.000 0.882 58 V CB 1.437 33.230 31.823 -0.049 0.000 1.002 58 V HN 0.971 nan 8.190 nan 0.000 0.424 59 L N 5.629 126.702 121.223 -0.250 0.000 2.282 59 L HA 0.724 5.060 4.340 -0.006 0.000 0.288 59 L C -0.858 175.752 176.870 -0.434 0.000 1.033 59 L CA -0.231 54.301 54.840 -0.513 0.000 0.807 59 L CB 1.298 42.743 42.059 -1.023 0.000 1.209 59 L HN 0.659 nan 8.230 nan 0.000 0.423 60 L N 6.372 127.365 121.223 -0.382 0.000 2.272 60 L HA 0.585 4.922 4.340 -0.006 0.000 0.289 60 L C -1.286 175.377 176.870 -0.346 0.000 1.032 60 L CA -0.023 54.621 54.840 -0.325 0.000 0.810 60 L CB 1.184 43.088 42.059 -0.259 0.000 1.205 60 L HN 0.744 nan 8.230 nan 0.000 0.422 61 L N 4.738 125.772 121.223 -0.315 0.000 2.441 61 L HA 0.521 4.857 4.340 -0.006 0.000 0.270 61 L C -0.841 175.987 176.870 -0.070 0.000 0.973 61 L CA -0.185 54.502 54.840 -0.256 0.000 0.842 61 L CB 1.867 43.678 42.059 -0.413 0.000 1.239 61 L HN 0.717 nan 8.230 nan 0.000 0.406 62 S N 2.265 117.988 115.700 0.038 0.000 2.508 62 S HA 0.503 4.970 4.470 -0.006 0.000 0.284 62 S C 0.410 175.181 174.600 0.286 0.000 1.192 62 S CA -0.192 58.107 58.200 0.164 0.000 1.070 62 S CB 1.617 65.004 63.200 0.312 0.000 1.004 62 S HN 0.739 nan 8.310 nan 0.000 0.493 63 T N 1.972 116.587 114.554 0.102 0.000 2.954 63 T HA 0.176 4.523 4.350 -0.006 0.000 0.252 63 T C 0.083 174.681 174.700 -0.169 0.000 0.983 63 T CA -0.270 61.883 62.100 0.088 0.000 0.941 63 T CB -0.158 68.754 68.868 0.074 0.000 1.141 63 T HN 0.765 nan 8.240 nan 0.000 0.500 64 D N 2.805 123.008 120.400 -0.330 0.000 2.586 64 D HA -0.022 4.614 4.640 -0.006 0.000 0.234 64 D C -1.712 174.226 176.300 -0.602 0.000 1.132 64 D CA -1.339 52.423 54.000 -0.396 0.000 0.860 64 D CB 1.362 41.974 40.800 -0.313 0.000 1.159 64 D HN 0.016 nan 8.370 nan 0.000 0.490 65 P HA -0.066 nan 4.420 nan 0.000 0.216 65 P C -0.440 176.845 177.300 -0.024 0.000 1.150 65 P CA 1.202 64.247 63.100 -0.090 0.000 0.843 65 P CB 0.164 31.828 31.700 -0.061 0.000 0.787 66 A N 0.056 122.816 122.820 -0.100 0.000 2.252 66 A HA 0.325 4.641 4.320 -0.006 0.000 0.309 66 A C -0.338 177.197 177.584 -0.083 0.000 1.285 66 A CA -0.334 51.697 52.037 -0.011 0.000 0.900 66 A CB -0.141 18.851 19.000 -0.015 0.000 1.157 66 A HN 0.124 nan 8.150 nan 0.000 0.536 67 H N 2.367 121.457 119.070 0.033 0.000 2.458 67 H HA 0.263 4.815 4.556 -0.006 0.000 0.330 67 H C -0.408 174.960 175.328 0.066 0.000 1.111 67 H CA -0.380 55.698 56.048 0.051 0.000 1.245 67 H CB 1.774 31.576 29.762 0.066 0.000 1.456 67 H HN 0.792 nan 8.280 nan 0.000 0.488 68 N N 1.730 120.531 118.700 0.169 0.000 2.170 68 N HA 0.002 4.739 4.740 -0.006 0.000 0.222 68 N C 1.296 176.912 175.510 0.177 0.000 1.218 68 N CA -0.149 52.979 53.050 0.129 0.000 0.889 68 N CB 0.672 39.192 38.487 0.056 0.000 1.083 68 N HN 0.328 nan 8.380 nan 0.000 0.520 69 L N 0.872 122.247 121.223 0.253 0.000 1.970 69 L HA -0.129 4.208 4.340 -0.006 0.000 0.212 69 L C 1.937 179.128 176.870 0.535 0.000 1.071 69 L CA 1.801 56.853 54.840 0.353 0.000 0.751 69 L CB -1.181 41.046 42.059 0.279 0.000 0.889 69 L HN 0.132 nan 8.230 nan 0.000 0.432 70 S N -0.356 115.666 115.700 0.536 0.000 2.359 70 S HA -0.238 4.228 4.470 -0.006 0.000 0.222 70 S C 1.614 176.308 174.600 0.158 0.000 1.038 70 S CA 1.581 59.940 58.200 0.265 0.000 1.051 70 S CB -0.722 62.544 63.200 0.110 0.000 0.944 70 S HN 0.492 nan 8.310 nan 0.000 0.433 71 D N 2.003 122.480 120.400 0.128 0.000 2.149 71 D HA -0.068 4.568 4.640 -0.006 0.000 0.198 71 D C 2.171 178.503 176.300 0.054 0.000 0.990 71 D CA 1.319 55.358 54.000 0.066 0.000 0.839 71 D CB -0.370 40.459 40.800 0.049 0.000 0.948 71 D HN 0.480 nan 8.370 nan 0.000 0.460 72 A N 0.190 123.056 122.820 0.076 0.000 1.930 72 A HA -0.113 4.204 4.320 -0.006 0.000 0.217 72 A C 1.732 179.257 177.584 -0.098 0.000 1.175 72 A CA 0.886 52.901 52.037 -0.037 0.000 0.627 72 A CB -0.575 18.391 19.000 -0.056 0.000 0.815 72 A HN 0.130 nan 8.150 nan 0.000 0.443 73 F N 0.103 120.114 119.950 0.102 0.000 2.727 73 F HA 0.193 4.716 4.527 -0.006 0.000 0.302 73 F C 0.836 176.647 175.800 0.019 0.000 1.097 73 F CA 0.526 58.589 58.000 0.104 0.000 1.330 73 F CB 0.146 39.284 39.000 0.231 0.000 1.084 73 F HN 0.070 nan 8.300 nan 0.000 0.578 74 S N 1.661 117.438 115.700 0.127 0.000 3.625 74 S HA -0.263 4.204 4.470 -0.006 0.000 0.426 74 S C -0.200 174.378 174.600 -0.037 0.000 0.884 74 S CA 0.594 58.815 58.200 0.033 0.000 1.322 74 S CB -1.442 61.780 63.200 0.036 0.000 0.905 74 S HN 0.664 nan 8.310 nan 0.000 0.586 75 Q N 0.130 119.825 119.800 -0.174 0.000 2.520 75 Q HA 0.360 4.696 4.340 -0.006 0.000 0.237 75 Q C -0.976 174.598 176.000 -0.710 0.000 0.875 75 Q CA -0.820 54.727 55.803 -0.425 0.000 1.028 75 Q CB 0.857 29.299 28.738 -0.493 0.000 1.534 75 Q HN 0.191 nan 8.270 nan 0.000 0.471 76 K N 2.948 123.085 120.400 -0.440 0.000 2.447 76 K HA 0.262 4.579 4.320 -0.006 0.000 0.281 76 K C -1.611 174.743 176.600 -0.411 0.000 1.031 76 K CA 0.817 56.920 56.287 -0.308 0.000 1.019 76 K CB 0.174 32.584 32.500 -0.150 0.000 0.918 76 K HN 0.315 nan 8.250 nan 0.000 0.476 77 F N 1.724 121.667 119.950 -0.012 0.000 2.563 77 F HA 0.633 5.156 4.527 -0.006 0.000 0.316 77 F C 0.912 176.674 175.800 -0.063 0.000 1.076 77 F CA -0.635 57.345 58.000 -0.033 0.000 0.921 77 F CB 2.297 41.277 39.000 -0.032 0.000 1.209 77 F HN 0.604 nan 8.300 nan 0.000 0.462 78 G N 0.983 109.880 108.800 0.163 0.000 3.140 78 G HA2 0.470 4.427 3.960 -0.006 0.000 0.271 78 G HA3 0.470 4.427 3.960 -0.006 0.000 0.271 78 G C -0.350 174.537 174.900 -0.021 0.000 1.370 78 G CA -0.912 44.208 45.100 0.033 0.000 1.014 78 G HN 0.502 nan 8.290 nan 0.000 0.541 79 K N -0.455 119.924 120.400 -0.036 0.000 2.525 79 K HA 0.170 4.486 4.320 -0.006 0.000 0.192 79 K C 0.494 177.078 176.600 -0.027 0.000 1.029 79 K CA 0.366 56.627 56.287 -0.043 0.000 1.029 79 K CB 0.315 32.797 32.500 -0.031 0.000 0.814 79 K HN 0.364 nan 8.250 nan 0.000 0.503 80 E N 0.958 121.154 120.200 -0.007 0.000 2.156 80 E HA 0.469 4.816 4.350 -0.006 0.000 0.279 80 E C -0.574 176.032 176.600 0.010 0.000 0.965 80 E CA -0.642 55.761 56.400 0.005 0.000 0.789 80 E CB 1.004 30.717 29.700 0.022 0.000 1.098 80 E HN 0.335 nan 8.360 nan 0.000 0.397 81 A N 4.682 127.497 122.820 -0.008 0.000 2.521 81 A HA 0.281 4.598 4.320 -0.006 0.000 0.237 81 A C -0.057 177.588 177.584 0.101 0.000 1.087 81 A CA 0.457 52.489 52.037 -0.007 0.000 0.777 81 A CB 0.203 19.189 19.000 -0.023 0.000 1.035 81 A HN 0.820 nan 8.150 nan 0.000 0.510 82 R N -0.349 120.283 120.500 0.220 0.000 2.765 82 R HA 0.507 4.844 4.340 -0.006 0.000 0.277 82 R C -1.870 174.667 176.300 0.396 0.000 1.028 82 R CA -1.043 55.265 56.100 0.346 0.000 0.860 82 R CB 0.374 30.810 30.300 0.226 0.000 1.270 82 R HN 0.506 nan 8.270 nan 0.000 0.484 83 L N 1.351 122.684 121.223 0.183 0.000 2.426 83 L HA 0.247 4.583 4.340 -0.006 0.000 0.271 83 L C -0.418 176.409 176.870 -0.072 0.000 1.169 83 L CA -0.087 54.613 54.840 -0.234 0.000 0.836 83 L CB 1.444 43.406 42.059 -0.162 0.000 1.112 83 L HN 0.455 nan 8.230 nan 0.000 0.465 84 V N 4.429 124.254 119.914 -0.147 0.000 2.530 84 V HA 0.160 4.277 4.120 -0.006 0.000 0.282 84 V C 0.394 176.560 176.094 0.121 0.000 1.048 84 V CA -0.937 61.346 62.300 -0.029 0.000 0.997 84 V CB 0.842 32.522 31.823 -0.240 0.000 0.987 84 V HN 0.620 nan 8.190 nan 0.000 0.477 85 E N 3.150 123.394 120.200 0.073 0.000 2.480 85 E HA 0.193 4.540 4.350 -0.006 0.000 0.258 85 E C 1.206 177.781 176.600 -0.041 0.000 0.984 85 E CA 1.299 57.715 56.400 0.026 0.000 0.930 85 E CB 0.696 30.402 29.700 0.011 0.000 0.936 85 E HN 1.090 nan 8.360 nan 0.000 0.466 86 G N 2.905 111.591 108.800 -0.189 0.000 2.159 86 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.227 86 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.227 86 G C -0.139 174.217 174.900 -0.907 0.000 0.986 86 G CA -0.042 44.763 45.100 -0.492 0.000 0.651 86 G HN 0.364 nan 8.290 nan 0.000 0.523 87 F N -0.299 119.609 119.950 -0.070 0.000 2.650 87 F HA 0.589 5.113 4.527 -0.006 0.000 0.320 87 F C 0.609 176.335 175.800 -0.123 0.000 1.091 87 F CA -0.502 57.443 58.000 -0.092 0.000 0.962 87 F CB 1.507 40.431 39.000 -0.126 0.000 1.363 87 F HN 0.030 nan 8.300 nan 0.000 0.482 88 D N -2.680 117.768 120.400 0.079 0.000 2.520 88 D HA 0.143 4.780 4.640 -0.006 0.000 0.223 88 D C 0.293 176.553 176.300 -0.065 0.000 1.186 88 D CA 0.056 54.047 54.000 -0.014 0.000 0.821 88 D CB 0.088 40.893 40.800 0.008 0.000 1.072 88 D HN 0.571 nan 8.370 nan 0.000 0.518 89 N N -0.665 117.999 118.700 -0.060 0.000 2.445 89 N HA 0.120 4.857 4.740 -0.006 0.000 0.204 89 N C -0.520 174.901 175.510 -0.148 0.000 1.098 89 N CA -0.270 52.752 53.050 -0.046 0.000 0.859 89 N CB 0.977 39.480 38.487 0.028 0.000 1.249 89 N HN 0.027 nan 8.380 nan 0.000 0.462 90 L N 1.165 122.208 121.223 -0.300 0.000 2.329 90 L HA 0.493 4.830 4.340 -0.006 0.000 0.279 90 L C -1.789 174.785 176.870 -0.493 0.000 1.014 90 L CA -0.663 53.975 54.840 -0.337 0.000 0.814 90 L CB 0.989 42.753 42.059 -0.492 0.000 1.257 90 L HN -0.029 nan 8.230 nan 0.000 0.424 91 Y N 3.319 123.490 120.300 -0.215 0.000 2.499 91 Y HA 0.844 5.391 4.550 -0.006 0.000 0.347 91 Y C 0.014 175.662 175.900 -0.421 0.000 0.987 91 Y CA -0.394 57.556 58.100 -0.250 0.000 1.044 91 Y CB 2.316 40.666 38.460 -0.183 0.000 1.245 91 Y HN 0.821 nan 8.280 nan 0.000 0.461 92 A N 3.972 126.583 122.820 -0.348 0.000 2.475 92 A HA 0.972 5.288 4.320 -0.006 0.000 0.301 92 A C -1.059 176.172 177.584 -0.589 0.000 1.059 92 A CA -0.794 50.865 52.037 -0.630 0.000 0.710 92 A CB 1.518 19.858 19.000 -1.099 0.000 1.288 92 A HN 0.798 nan 8.150 nan 0.000 0.408 93 M N 0.120 119.448 119.600 -0.454 0.000 2.471 93 M HA 0.722 5.198 4.480 -0.006 0.000 0.284 93 M C -1.867 174.318 176.300 -0.190 0.000 1.203 93 M CA -0.336 54.800 55.300 -0.272 0.000 0.915 93 M CB 2.030 34.516 32.600 -0.189 0.000 1.734 93 M HN 0.497 nan 8.290 nan 0.000 0.485 94 E N 3.839 123.939 120.200 -0.166 0.000 2.218 94 E HA 0.756 5.102 4.350 -0.006 0.000 0.263 94 E C -1.031 175.349 176.600 -0.366 0.000 0.879 94 E CA -0.742 55.472 56.400 -0.310 0.000 0.762 94 E CB 2.692 32.078 29.700 -0.523 0.000 1.166 94 E HN 0.724 nan 8.360 nan 0.000 0.415 95 I N -1.470 119.006 120.570 -0.156 0.000 3.343 95 I HA 0.675 4.842 4.170 -0.006 0.000 0.315 95 I C -1.519 174.678 176.117 0.134 0.000 1.153 95 I CA -1.262 60.013 61.300 -0.042 0.000 0.952 95 I CB 2.575 40.582 38.000 0.010 0.000 1.287 95 I HN 0.201 nan 8.210 nan 0.000 0.472 96 D N 0.902 121.364 120.400 0.103 0.000 2.855 96 D HA 0.566 5.203 4.640 -0.006 0.000 0.241 96 D C -2.412 173.935 176.300 0.079 0.000 1.277 96 D CA -0.809 53.260 54.000 0.114 0.000 0.918 96 D CB 1.025 41.889 40.800 0.107 0.000 1.462 96 D HN 0.500 nan 8.370 nan 0.000 0.559 133 D N 0.856 121.179 120.400 -0.128 0.000 2.945 133 D HA 0.239 4.875 4.640 -0.006 0.000 0.340 133 D C 0.626 176.918 176.300 -0.013 0.000 1.240 133 D CA 0.220 54.152 54.000 -0.112 0.000 0.749 133 D CB 0.617 41.371 40.800 -0.077 0.000 1.217 133 D HN -0.026 nan 8.370 nan 0.000 0.514 134 E N -0.038 120.168 120.200 0.010 0.000 2.190 134 E HA 0.229 4.576 4.350 -0.006 0.000 0.191 134 E C 2.013 178.703 176.600 0.150 0.000 0.978 134 E CA 0.663 57.105 56.400 0.069 0.000 0.839 134 E CB -0.049 29.690 29.700 0.065 0.000 0.787 134 E HN 0.380 nan 8.360 nan 0.000 0.473 135 A N 0.607 123.539 122.820 0.187 0.000 2.186 135 A HA -0.160 4.156 4.320 -0.006 0.000 0.219 135 A C 1.991 179.875 177.584 0.501 0.000 1.159 135 A CA 1.285 53.578 52.037 0.427 0.000 0.680 135 A CB -0.402 18.864 19.000 0.444 0.000 0.787 135 A HN 0.187 nan 8.150 nan 0.000 0.467 136 M N 0.035 119.835 119.600 0.334 0.000 2.200 136 M HA -0.000 4.476 4.480 -0.006 0.000 0.265 136 M C 1.999 178.442 176.300 0.239 0.000 1.066 136 M CA 1.951 57.431 55.300 0.299 0.000 1.127 136 M CB -1.105 31.619 32.600 0.208 0.000 1.379 136 M HN 0.284 nan 8.290 nan 0.000 0.420 137 S N 0.050 115.876 115.700 0.210 0.000 2.402 137 S HA -0.106 4.360 4.470 -0.006 0.000 0.229 137 S C 1.712 176.438 174.600 0.211 0.000 1.021 137 S CA 1.152 59.454 58.200 0.170 0.000 0.974 137 S CB -0.699 62.582 63.200 0.135 0.000 0.800 137 S HN 0.572 nan 8.310 nan 0.000 0.484 138 F N 2.853 122.877 119.950 0.123 0.000 2.102 138 F HA -0.061 4.463 4.527 -0.006 0.000 0.298 138 F C 2.377 178.252 175.800 0.125 0.000 1.105 138 F CA 0.800 58.853 58.000 0.089 0.000 1.239 138 F CB -0.943 38.096 39.000 0.065 0.000 0.991 138 F HN 0.172 nan 8.300 nan 0.000 0.474 139 A N 0.252 123.209 122.820 0.229 0.000 1.892 139 A HA -0.234 4.083 4.320 -0.006 0.000 0.218 139 A C 2.200 179.777 177.584 -0.012 0.000 1.188 139 A CA 1.985 54.089 52.037 0.111 0.000 0.631 139 A CB -0.888 18.229 19.000 0.196 0.000 0.822 139 A HN 0.438 nan 8.150 nan 0.000 0.447 140 E N -0.469 119.751 120.200 0.033 0.000 2.058 140 E HA -0.157 4.190 4.350 -0.006 0.000 0.194 140 E C 2.215 178.797 176.600 -0.030 0.000 0.997 140 E CA 1.361 57.772 56.400 0.018 0.000 0.801 140 E CB -1.035 28.691 29.700 0.043 0.000 0.746 140 E HN 0.432 nan 8.360 nan 0.000 0.450 141 V N 1.025 120.893 119.914 -0.077 0.000 2.255 141 V HA -0.261 3.855 4.120 -0.006 0.000 0.247 141 V C 2.463 178.473 176.094 -0.139 0.000 1.051 141 V CA 1.787 64.027 62.300 -0.100 0.000 1.018 141 V CB -0.479 31.271 31.823 -0.123 0.000 0.641 141 V HN 0.217 nan 8.190 nan 0.000 0.445 142 L N 0.250 121.296 121.223 -0.296 0.000 1.989 142 L HA -0.252 4.084 4.340 -0.006 0.000 0.211 142 L C 2.692 179.549 176.870 -0.022 0.000 1.071 142 L CA 2.694 57.367 54.840 -0.278 0.000 0.749 142 L CB -0.646 41.072 42.059 -0.568 0.000 0.890 142 L HN 0.524 nan 8.230 nan 0.000 0.431 143 K N -0.250 120.156 120.400 0.010 0.000 2.015 143 K HA -0.343 3.974 4.320 -0.006 0.000 0.220 143 K C 2.110 178.760 176.600 0.084 0.000 1.055 143 K CA 2.530 58.871 56.287 0.090 0.000 0.951 143 K CB -0.520 32.017 32.500 0.061 0.000 0.725 143 K HN 0.514 nan 8.250 nan 0.000 0.449 144 Q N 0.508 120.333 119.800 0.043 0.000 2.084 144 Q HA -0.135 4.202 4.340 -0.006 0.000 0.202 144 Q C 2.092 178.123 176.000 0.053 0.000 0.978 144 Q CA 1.830 57.656 55.803 0.039 0.000 0.844 144 Q CB -0.404 28.346 28.738 0.020 0.000 0.898 144 Q HN 0.289 nan 8.270 nan 0.000 0.426 145 V N 3.189 123.132 119.914 0.047 0.000 2.255 145 V HA -0.312 3.804 4.120 -0.006 0.000 0.247 145 V C 2.673 178.851 176.094 0.141 0.000 1.051 145 V CA 2.189 64.528 62.300 0.065 0.000 1.018 145 V CB -1.081 30.745 31.823 0.006 0.000 0.641 145 V HN 0.626 nan 8.190 nan 0.000 0.445 146 N N 1.168 120.004 118.700 0.228 0.000 2.096 146 N HA -0.200 4.536 4.740 -0.006 0.000 0.195 146 N C 1.391 177.003 175.510 0.170 0.000 1.017 146 N CA 2.271 55.530 53.050 0.349 0.000 0.870 146 N CB -0.283 38.496 38.487 0.486 0.000 1.024 146 N HN 0.603 nan 8.380 nan 0.000 0.434 147 S N 0.485 116.252 115.700 0.110 0.000 2.849 147 S HA 0.312 4.778 4.470 -0.006 0.000 0.244 147 S C 0.136 174.756 174.600 0.034 0.000 1.297 147 S CA -0.805 57.426 58.200 0.052 0.000 1.241 147 S CB -0.024 63.197 63.200 0.035 0.000 0.958 147 S HN 0.092 nan 8.310 nan 0.000 0.489 148 L N 1.333 122.589 121.223 0.056 0.000 2.332 148 L HA 0.536 4.873 4.340 -0.006 0.000 0.269 148 L C 1.095 177.936 176.870 -0.048 0.000 1.016 148 L CA -0.245 54.605 54.840 0.016 0.000 0.809 148 L CB 1.278 43.404 42.059 0.112 0.000 1.280 148 L HN 0.345 nan 8.230 nan 0.000 0.447 149 S N 0.397 115.970 115.700 -0.212 0.000 2.660 149 S HA 0.066 4.533 4.470 -0.006 0.000 0.223 149 S C -0.009 174.406 174.600 -0.307 0.000 0.963 149 S CA 0.050 58.098 58.200 -0.253 0.000 0.932 149 S CB -0.650 62.376 63.200 -0.290 0.000 0.775 149 S HN 0.365 nan 8.310 nan 0.000 0.531 150 Y N 1.984 122.237 120.300 -0.078 0.000 2.359 150 Y HA 0.159 4.706 4.550 -0.006 0.000 0.330 150 Y C 1.635 177.510 175.900 -0.042 0.000 1.143 150 Y CA -0.449 57.610 58.100 -0.067 0.000 1.318 150 Y CB 0.530 38.932 38.460 -0.095 0.000 1.234 150 Y HN 0.111 nan 8.280 nan 0.000 0.522 151 E N 1.037 121.308 120.200 0.118 0.000 2.051 151 E HA -0.032 4.314 4.350 -0.006 0.000 0.189 151 E C -0.284 176.340 176.600 0.040 0.000 0.979 151 E CA 0.985 57.415 56.400 0.050 0.000 0.803 151 E CB 0.369 30.087 29.700 0.031 0.000 0.761 151 E HN 0.648 nan 8.360 nan 0.000 0.451 152 T N 0.481 115.061 114.554 0.044 0.000 2.893 152 T HA 0.483 4.829 4.350 -0.006 0.000 0.293 152 T C -0.573 174.107 174.700 -0.034 0.000 1.027 152 T CA -0.630 61.476 62.100 0.010 0.000 0.988 152 T CB 1.567 70.430 68.868 -0.009 0.000 1.043 152 T HN 0.033 nan 8.240 nan 0.000 0.461 153 I N 2.496 123.041 120.570 -0.042 0.000 2.404 153 I HA 0.498 4.664 4.170 -0.006 0.000 0.293 153 I C -0.614 175.347 176.117 -0.260 0.000 0.992 153 I CA -1.071 60.074 61.300 -0.259 0.000 1.149 153 I CB 1.947 39.661 38.000 -0.477 0.000 1.315 153 I HN 0.232 nan 8.210 nan 0.000 0.446 154 V N 6.881 126.597 119.914 -0.330 0.000 2.357 154 V HA 0.377 4.494 4.120 -0.006 0.000 0.284 154 V C -0.386 175.559 176.094 -0.249 0.000 1.018 154 V CA -0.424 61.765 62.300 -0.184 0.000 0.841 154 V CB 1.292 33.054 31.823 -0.102 0.000 0.991 154 V HN 0.383 nan 8.190 nan 0.000 0.437 155 F N 2.867 122.732 119.950 -0.142 0.000 2.399 155 F HA 0.526 5.049 4.527 -0.006 0.000 0.334 155 F C 0.356 176.209 175.800 0.088 0.000 1.097 155 F CA -0.306 57.697 58.000 0.004 0.000 1.076 155 F CB 1.378 40.495 39.000 0.195 0.000 1.162 155 F HN 0.385 nan 8.300 nan 0.000 0.495 156 D N 1.157 121.688 120.400 0.218 0.000 2.362 156 D HA 0.634 5.271 4.640 -0.006 0.000 0.247 156 D C -0.787 175.582 176.300 0.116 0.000 1.050 156 D CA -0.100 53.983 54.000 0.139 0.000 0.839 156 D CB 1.690 42.529 40.800 0.065 0.000 1.283 156 D HN 0.647 nan 8.370 nan 0.000 0.477 157 T N -0.929 113.661 114.554 0.060 0.000 2.718 157 T HA 0.684 5.030 4.350 -0.006 0.000 0.306 157 T C -0.444 174.219 174.700 -0.062 0.000 1.485 157 T CA -0.889 61.196 62.100 -0.026 0.000 0.997 157 T CB 0.337 69.169 68.868 -0.060 0.000 1.504 157 T HN 0.421 nan 8.240 nan 0.000 0.497 158 A N 2.491 125.243 122.820 -0.113 0.000 2.565 158 A HA 0.517 4.833 4.320 -0.006 0.000 0.237 158 A C -1.854 175.733 177.584 0.005 0.000 1.053 158 A CA -0.625 51.380 52.037 -0.054 0.000 0.755 158 A CB -1.009 17.922 19.000 -0.114 0.000 0.980 158 A HN 0.715 nan 8.150 nan 0.000 0.506 159 P HA -0.039 nan 4.420 nan 0.000 0.271 159 P C 1.111 178.393 177.300 -0.031 0.000 1.228 159 P CA 0.433 63.528 63.100 -0.008 0.000 0.797 159 P CB -0.078 31.614 31.700 -0.012 0.000 0.914 160 T N -0.619 113.907 114.554 -0.046 0.000 2.795 160 T HA -0.242 4.105 4.350 -0.006 0.000 0.266 160 T C 1.955 176.602 174.700 -0.089 0.000 1.056 160 T CA 1.970 64.026 62.100 -0.073 0.000 1.141 160 T CB -1.288 67.535 68.868 -0.076 0.000 0.840 160 T HN 0.661 nan 8.240 nan 0.000 0.493 161 G N 1.530 110.274 108.800 -0.093 0.000 2.587 161 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.217 161 G HA3 -0.311 3.646 3.960 -0.006 0.000 0.217 161 G C 1.333 176.125 174.900 -0.180 0.000 1.240 161 G CA 0.969 45.977 45.100 -0.153 0.000 0.794 161 G HN 0.532 nan 8.290 nan 0.000 0.580 162 H N 0.305 119.303 119.070 -0.119 0.000 2.319 162 H HA -0.079 4.473 4.556 -0.007 0.000 0.299 162 H C 3.025 178.245 175.328 -0.179 0.000 1.092 162 H CA 1.793 57.753 56.048 -0.146 0.000 1.302 162 H CB -0.755 28.892 29.762 -0.191 0.000 1.373 162 H HN 0.262 nan 8.280 nan 0.000 0.497 163 T N 2.591 117.090 114.554 -0.091 0.000 2.620 163 T HA -0.176 4.171 4.350 -0.006 0.000 0.267 163 T C 2.177 176.800 174.700 -0.129 0.000 1.044 163 T CA 1.223 63.212 62.100 -0.186 0.000 1.161 163 T CB -0.465 68.306 68.868 -0.162 0.000 0.862 163 T HN 0.081 nan 8.240 nan 0.000 0.438 164 L N 1.379 122.529 121.223 -0.121 0.000 1.943 164 L HA -0.092 4.244 4.340 -0.006 0.000 0.215 164 L C 2.541 179.355 176.870 -0.093 0.000 1.074 164 L CA 1.888 56.657 54.840 -0.119 0.000 0.759 164 L CB -1.077 40.925 42.059 -0.094 0.000 0.888 164 L HN 0.243 nan 8.230 nan 0.000 0.433 165 R N -1.397 119.064 120.500 -0.065 0.000 2.119 165 R HA -0.272 4.064 4.340 -0.006 0.000 0.246 165 R C 2.210 178.503 176.300 -0.012 0.000 1.146 165 R CA 2.054 58.126 56.100 -0.047 0.000 0.962 165 R CB -0.696 29.570 30.300 -0.056 0.000 0.863 165 R HN 0.409 nan 8.270 nan 0.000 0.442 166 F N 1.351 121.225 119.950 -0.127 0.000 2.069 166 F HA -0.246 4.277 4.527 -0.007 0.000 0.298 166 F C 1.995 177.702 175.800 -0.155 0.000 1.113 166 F CA 1.545 59.500 58.000 -0.076 0.000 1.214 166 F CB -0.343 38.564 39.000 -0.155 0.000 0.978 166 F HN -0.091 nan 8.300 nan 0.000 0.474 167 L N 0.435 121.600 121.223 -0.096 0.000 2.013 167 L HA -0.321 4.016 4.340 -0.006 0.000 0.212 167 L C 2.612 179.055 176.870 -0.712 0.000 1.073 167 L CA 2.022 56.549 54.840 -0.520 0.000 0.753 167 L CB -0.955 40.660 42.059 -0.740 0.000 0.890 167 L HN 0.287 nan 8.230 nan 0.000 0.432 168 Q N -1.121 118.348 119.800 -0.553 0.000 2.096 168 Q HA -0.289 4.048 4.340 -0.006 0.000 0.208 168 Q C 2.127 178.128 176.000 0.002 0.000 0.993 168 Q CA 1.898 57.592 55.803 -0.181 0.000 0.862 168 Q CB -0.590 28.160 28.738 0.020 0.000 0.915 168 Q HN 0.359 nan 8.270 nan 0.000 0.416 169 F N 1.666 121.464 119.950 -0.253 0.000 2.180 169 F HA -0.305 4.222 4.527 0.000 0.000 0.286 169 F C -1.025 174.674 175.800 -0.169 0.000 1.130 169 F CA 2.421 60.279 58.000 -0.235 0.000 1.318 169 F CB -2.131 36.630 39.000 -0.399 0.000 0.910 169 F HN 0.004 nan 8.300 nan 0.000 0.528 170 P HA -0.242 nan 4.420 nan 0.000 0.218 170 P C 1.949 179.264 177.300 0.025 0.000 1.165 170 P CA 3.555 66.511 63.100 -0.239 0.000 0.922 170 P CB -0.694 30.856 31.700 -0.251 0.000 0.794 171 T N -3.131 111.466 114.554 0.072 0.000 2.822 171 T HA -0.158 4.188 4.350 -0.006 0.000 0.270 171 T C 1.733 176.497 174.700 0.108 0.000 1.064 171 T CA 1.579 63.738 62.100 0.099 0.000 1.131 171 T CB -1.545 67.411 68.868 0.147 0.000 0.858 171 T HN -0.130 nan 8.240 nan 0.000 0.483 172 V N 2.187 122.195 119.914 0.156 0.000 2.233 172 V HA -0.166 3.951 4.120 -0.006 0.000 0.247 172 V C 2.663 178.825 176.094 0.113 0.000 1.050 172 V CA 2.074 64.447 62.300 0.122 0.000 1.010 172 V CB -0.907 30.972 31.823 0.093 0.000 0.637 172 V HN 0.462 nan 8.190 nan 0.000 0.444 173 L N -0.598 120.736 121.223 0.186 0.000 2.141 173 L HA 0.051 4.387 4.340 -0.006 0.000 0.209 173 L C 0.770 177.687 176.870 0.078 0.000 1.094 173 L CA 0.807 55.729 54.840 0.136 0.000 0.763 173 L CB -1.455 40.721 42.059 0.195 0.000 0.908 173 L HN 0.526 nan 8.230 nan 0.000 0.437 212 E N 2.075 122.284 120.200 0.015 0.000 2.401 212 E HA -0.089 4.257 4.350 -0.006 0.000 0.199 212 E C 1.283 177.894 176.600 0.018 0.000 1.023 212 E CA 1.192 57.602 56.400 0.015 0.000 0.859 212 E CB -0.496 29.212 29.700 0.013 0.000 0.780 212 E HN 0.450 nan 8.360 nan 0.000 0.523 213 K N 0.176 120.588 120.400 0.020 0.000 2.296 213 K HA -0.001 4.316 4.320 -0.006 0.000 0.200 213 K C 1.446 178.063 176.600 0.028 0.000 1.048 213 K CA 0.597 56.898 56.287 0.024 0.000 0.966 213 K CB -0.096 32.419 32.500 0.024 0.000 0.754 213 K HN 0.077 nan 8.250 nan 0.000 0.466 214 L N 0.989 122.228 121.223 0.027 0.000 1.970 214 L HA -0.200 4.137 4.340 -0.006 0.000 0.212 214 L C 2.097 178.984 176.870 0.029 0.000 1.071 214 L CA 1.823 56.681 54.840 0.031 0.000 0.751 214 L CB -1.425 40.651 42.059 0.027 0.000 0.889 214 L HN 0.140 nan 8.230 nan 0.000 0.432 215 D N 0.010 120.423 120.400 0.023 0.000 2.182 215 D HA -0.189 4.448 4.640 -0.006 0.000 0.201 215 D C 2.253 178.564 176.300 0.019 0.000 0.986 215 D CA 1.526 55.537 54.000 0.019 0.000 0.847 215 D CB 0.184 40.993 40.800 0.016 0.000 0.942 215 D HN 0.525 nan 8.370 nan 0.000 0.467 216 S N 0.324 116.037 115.700 0.021 0.000 2.356 216 S HA -0.191 4.276 4.470 -0.006 0.000 0.223 216 S C 2.199 176.813 174.600 0.024 0.000 1.032 216 S CA 1.340 59.553 58.200 0.021 0.000 1.005 216 S CB -0.672 62.542 63.200 0.023 0.000 0.867 216 S HN 0.305 nan 8.310 nan 0.000 0.449 217 L N 2.869 124.110 121.223 0.029 0.000 1.994 217 L HA 0.031 4.367 4.340 -0.006 0.000 0.208 217 L C 2.594 179.471 176.870 0.012 0.000 1.071 217 L CA 2.242 57.102 54.840 0.032 0.000 0.745 217 L CB -1.526 40.565 42.059 0.053 0.000 0.892 217 L HN 0.351 nan 8.230 nan 0.000 0.431 218 R N 0.644 121.151 120.500 0.012 0.000 2.115 218 R HA -0.176 4.161 4.340 -0.006 0.000 0.239 218 R C 2.007 178.300 176.300 -0.013 0.000 1.133 218 R CA 2.771 58.867 56.100 -0.006 0.000 0.935 218 R CB -1.531 28.773 30.300 0.008 0.000 0.853 218 R HN 0.394 nan 8.270 nan 0.000 0.433 219 V N 1.130 121.045 119.914 0.003 0.000 2.215 219 V HA -0.335 3.782 4.120 -0.006 0.000 0.249 219 V C 2.740 178.839 176.094 0.009 0.000 1.054 219 V CA 3.050 65.354 62.300 0.008 0.000 1.012 219 V CB -1.470 30.362 31.823 0.014 0.000 0.639 219 V HN 0.731 nan 8.190 nan 0.000 0.448 220 T N -0.487 114.075 114.554 0.014 0.000 2.652 220 T HA -0.237 4.109 4.350 -0.006 0.000 0.267 220 T C 1.846 176.557 174.700 0.019 0.000 1.039 220 T CA 2.247 64.364 62.100 0.027 0.000 1.153 220 T CB -0.494 68.395 68.868 0.035 0.000 0.863 220 T HN 0.344 nan 8.240 nan 0.000 0.428 221 I N 1.108 121.660 120.570 -0.030 0.000 2.113 221 I HA -0.243 3.923 4.170 -0.006 0.000 0.242 221 I C 3.000 179.088 176.117 -0.047 0.000 1.064 221 I CA 1.885 63.127 61.300 -0.097 0.000 1.320 221 I CB -0.700 37.145 38.000 -0.260 0.000 1.028 221 I HN 0.362 nan 8.210 nan 0.000 0.406 222 S N 0.231 115.908 115.700 -0.038 0.000 2.365 222 S HA -0.256 4.210 4.470 -0.006 0.000 0.225 222 S C 1.789 176.412 174.600 0.038 0.000 1.039 222 S CA 1.698 59.894 58.200 -0.007 0.000 1.033 222 S CB -0.358 62.840 63.200 -0.002 0.000 0.887 222 S HN 0.475 nan 8.310 nan 0.000 0.447 223 E N 0.249 120.477 120.200 0.046 0.000 2.038 223 E HA -0.139 4.208 4.350 -0.006 0.000 0.195 223 E C 2.143 178.818 176.600 0.125 0.000 1.000 223 E CA 1.250 57.691 56.400 0.068 0.000 0.803 223 E CB -0.357 29.380 29.700 0.061 0.000 0.750 223 E HN 0.213 nan 8.360 nan 0.000 0.448 224 V N 1.656 121.673 119.914 0.171 0.000 2.332 224 V HA -0.331 3.786 4.120 -0.006 0.000 0.248 224 V C 2.166 178.529 176.094 0.449 0.000 1.055 224 V CA 2.363 64.862 62.300 0.332 0.000 1.038 224 V CB -0.521 31.508 31.823 0.343 0.000 0.651 224 V HN 0.348 nan 8.190 nan 0.000 0.450 225 N N -0.100 118.771 118.700 0.286 0.000 2.104 225 N HA -0.173 4.563 4.740 -0.006 0.000 0.190 225 N C 1.798 177.490 175.510 0.304 0.000 1.024 225 N CA 1.736 54.951 53.050 0.275 0.000 0.853 225 N CB -0.379 38.151 38.487 0.072 0.000 1.008 225 N HN 0.468 nan 8.380 nan 0.000 0.424 226 A N 0.328 123.261 122.820 0.190 0.000 1.908 226 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 226 A C 2.184 179.847 177.584 0.131 0.000 1.181 226 A CA 1.382 53.501 52.037 0.136 0.000 0.627 226 A CB -0.828 18.218 19.000 0.076 0.000 0.818 226 A HN 0.515 nan 8.150 nan 0.000 0.445 227 Q N -1.629 118.239 119.800 0.113 0.000 2.077 227 Q HA -0.214 4.122 4.340 -0.006 0.000 0.206 227 Q C 1.883 177.894 176.000 0.018 0.000 0.989 227 Q CA 1.856 57.624 55.803 -0.059 0.000 0.853 227 Q CB -0.276 28.324 28.738 -0.230 0.000 0.907 227 Q HN 0.709 nan 8.270 nan 0.000 0.418 228 F N 0.924 120.990 119.950 0.193 0.000 2.065 228 F HA -0.255 4.269 4.527 -0.005 0.000 0.298 228 F C 2.329 178.245 175.800 0.192 0.000 1.112 228 F CA 1.728 59.892 58.000 0.273 0.000 1.212 228 F CB -0.052 39.144 39.000 0.326 0.000 0.975 228 F HN 0.003 nan 8.300 nan 0.000 0.476 229 K N -0.519 120.089 120.400 0.347 0.000 2.097 229 K HA -0.155 4.162 4.320 -0.006 0.000 0.205 229 K C 0.626 177.314 176.600 0.147 0.000 1.050 229 K CA 0.881 57.309 56.287 0.235 0.000 0.938 229 K CB -0.474 32.136 32.500 0.183 0.000 0.718 229 K HN 0.092 nan 8.250 nan 0.000 0.442 230 D N 2.545 122.999 120.400 0.090 0.000 2.502 230 D HA -0.121 4.516 4.640 -0.006 0.000 0.249 230 D C 0.442 176.762 176.300 0.033 0.000 1.188 230 D CA 0.410 54.429 54.000 0.032 0.000 0.890 230 D CB 0.749 41.531 40.800 -0.030 0.000 1.140 230 D HN 0.230 nan 8.370 nan 0.000 0.505 231 E N 4.612 124.840 120.200 0.048 0.000 2.368 231 E HA -0.011 4.335 4.350 -0.006 0.000 0.188 231 E C 0.504 177.119 176.600 0.025 0.000 1.061 231 E CA -0.093 56.343 56.400 0.061 0.000 0.933 231 E CB -0.138 29.623 29.700 0.102 0.000 1.091 231 E HN 0.542 nan 8.360 nan 0.000 0.458 232 R N -0.140 120.349 120.500 -0.018 0.000 2.223 232 R HA 0.286 4.623 4.340 -0.006 0.000 0.198 232 R C 1.867 178.118 176.300 -0.081 0.000 0.984 232 R CA 0.414 56.491 56.100 -0.038 0.000 1.018 232 R CB 0.286 30.556 30.300 -0.050 0.000 0.945 232 R HN 0.176 nan 8.270 nan 0.000 0.479 233 L N -0.770 120.376 121.223 -0.128 0.000 2.575 233 L HA 0.229 4.566 4.340 -0.006 0.000 0.228 233 L C -0.012 176.699 176.870 -0.265 0.000 1.075 233 L CA 0.394 55.080 54.840 -0.256 0.000 0.867 233 L CB 0.802 42.624 42.059 -0.395 0.000 1.097 233 L HN -0.093 nan 8.230 nan 0.000 0.485 234 T N 0.257 114.729 114.554 -0.137 0.000 3.237 234 T HA 0.478 4.824 4.350 -0.006 0.000 0.319 234 T C -0.432 174.285 174.700 0.029 0.000 1.037 234 T CA -0.495 61.547 62.100 -0.097 0.000 1.048 234 T CB 2.274 71.081 68.868 -0.101 0.000 1.081 234 T HN -0.021 nan 8.240 nan 0.000 0.455 235 T N 1.004 115.551 114.554 -0.010 0.000 2.864 235 T HA 0.828 5.175 4.350 -0.006 0.000 0.289 235 T C -1.034 173.658 174.700 -0.013 0.000 1.082 235 T CA -0.843 61.314 62.100 0.095 0.000 1.009 235 T CB 1.232 70.119 68.868 0.031 0.000 1.234 235 T HN 0.341 nan 8.240 nan 0.000 0.526 236 F N 0.198 120.243 119.950 0.158 0.000 2.522 236 F HA 0.653 5.177 4.527 -0.006 0.000 0.324 236 F C -0.212 175.621 175.800 0.055 0.000 1.077 236 F CA -0.959 57.137 58.000 0.159 0.000 0.944 236 F CB 1.950 41.042 39.000 0.153 0.000 1.175 236 F HN 0.248 nan 8.300 nan 0.000 0.468 237 V N 1.576 121.620 119.914 0.217 0.000 2.547 237 V HA 0.352 4.469 4.120 -0.006 0.000 0.299 237 V C -0.676 175.490 176.094 0.119 0.000 1.040 237 V CA -0.871 61.497 62.300 0.113 0.000 0.913 237 V CB 1.593 33.460 31.823 0.073 0.000 0.992 237 V HN 0.816 nan 8.190 nan 0.000 0.449 238 C N 4.622 123.939 119.300 0.029 0.000 2.264 238 C HA 0.657 5.113 4.460 -0.006 0.000 0.324 238 C C 0.293 175.274 174.990 -0.015 0.000 1.267 238 C CA -0.753 58.254 59.018 -0.018 0.000 1.618 238 C CB 0.429 28.086 27.740 -0.138 0.000 2.278 238 C HN 0.651 nan 8.230 nan 0.000 0.499 239 V N 3.172 123.091 119.914 0.008 0.000 2.617 239 V HA 0.778 4.895 4.120 -0.006 0.000 0.298 239 V C 0.335 176.422 176.094 -0.012 0.000 1.048 239 V CA -0.176 62.133 62.300 0.014 0.000 0.964 239 V CB 1.268 33.113 31.823 0.037 0.000 1.004 239 V HN 1.167 nan 8.190 nan 0.000 0.466 240 C N 3.782 123.078 119.300 -0.007 0.000 3.197 240 C HA 0.731 5.188 4.460 -0.006 0.000 0.343 240 C C -1.003 173.980 174.990 -0.012 0.000 1.291 240 C CA -1.112 57.890 59.018 -0.027 0.000 1.191 240 C CB 0.564 28.267 27.740 -0.061 0.000 1.444 240 C HN 1.116 nan 8.230 nan 0.000 0.468 241 I N -1.429 119.125 120.570 -0.027 0.000 3.002 241 I HA 0.877 5.044 4.170 -0.006 0.000 0.310 241 I C -2.770 173.322 176.117 -0.042 0.000 1.087 241 I CA -2.523 58.770 61.300 -0.011 0.000 1.017 241 I CB 2.485 40.487 38.000 0.003 0.000 1.226 241 I HN 0.534 nan 8.210 nan 0.000 0.443 242 P HA 0.296 nan 4.420 nan 0.000 0.277 242 P C -1.385 175.932 177.300 0.028 0.000 1.354 242 P CA 0.476 63.591 63.100 0.026 0.000 0.891 242 P CB -0.061 31.770 31.700 0.218 0.000 1.058 243 E N 2.290 122.301 120.200 -0.316 0.000 2.470 243 E HA 0.111 4.457 4.350 -0.006 0.000 0.287 243 E C -0.611 175.852 176.600 -0.228 0.000 1.126 243 E CA -0.808 55.531 56.400 -0.103 0.000 0.902 243 E CB -0.610 29.128 29.700 0.062 0.000 1.196 243 E HN 0.026 nan 8.360 nan 0.000 0.430 244 F N 2.404 122.283 119.950 -0.118 0.000 2.027 244 F HA -0.146 4.377 4.527 -0.006 0.000 0.297 244 F C 1.361 177.139 175.800 -0.037 0.000 1.129 244 F CA 2.403 60.364 58.000 -0.066 0.000 1.195 244 F CB -0.313 38.724 39.000 0.063 0.000 0.960 244 F HN 0.584 nan 8.300 nan 0.000 0.485 245 L N -0.760 120.396 121.223 -0.112 0.000 2.187 245 L HA -0.225 4.111 4.340 -0.006 0.000 0.213 245 L C 2.688 179.435 176.870 -0.204 0.000 1.100 245 L CA 1.422 56.137 54.840 -0.208 0.000 0.765 245 L CB -0.905 41.148 42.059 -0.009 0.000 0.904 245 L HN 0.302 nan 8.230 nan 0.000 0.437 246 S N 0.260 115.858 115.700 -0.170 0.000 2.348 246 S HA -0.046 4.421 4.470 -0.006 0.000 0.219 246 S C 1.944 176.445 174.600 -0.165 0.000 1.033 246 S CA 0.668 58.786 58.200 -0.136 0.000 0.974 246 S CB -0.135 63.003 63.200 -0.105 0.000 0.868 246 S HN 0.352 nan 8.310 nan 0.000 0.459 247 L N -0.132 120.952 121.223 -0.232 0.000 2.187 247 L HA -0.080 4.256 4.340 -0.006 0.000 0.213 247 L C 2.311 179.048 176.870 -0.222 0.000 1.100 247 L CA 1.526 56.233 54.840 -0.222 0.000 0.765 247 L CB -0.833 41.058 42.059 -0.280 0.000 0.904 247 L HN 0.407 nan 8.230 nan 0.000 0.437 248 Y N 0.749 120.802 120.300 -0.413 0.000 2.439 248 Y HA -0.168 4.378 4.550 -0.006 0.000 0.292 248 Y C 2.622 178.382 175.900 -0.234 0.000 1.130 248 Y CA 1.213 59.078 58.100 -0.393 0.000 1.254 248 Y CB 0.206 38.270 38.460 -0.659 0.000 1.000 248 Y HN 0.205 nan 8.280 nan 0.000 0.554 249 E N -0.835 119.357 120.200 -0.014 0.000 2.014 249 E HA -0.148 4.198 4.350 -0.006 0.000 0.190 249 E C 1.953 178.499 176.600 -0.090 0.000 0.980 249 E CA 1.528 57.911 56.400 -0.027 0.000 0.807 249 E CB -0.103 29.566 29.700 -0.052 0.000 0.770 249 E HN 0.312 nan 8.360 nan 0.000 0.451 250 T N 1.673 116.156 114.554 -0.120 0.000 2.755 250 T HA -0.233 4.113 4.350 -0.006 0.000 0.266 250 T C 1.490 176.081 174.700 -0.182 0.000 1.041 250 T CA 1.494 63.499 62.100 -0.159 0.000 1.147 250 T CB -0.225 68.545 68.868 -0.163 0.000 0.847 250 T HN 0.239 nan 8.240 nan 0.000 0.478 251 E N 0.562 120.661 120.200 -0.168 0.000 2.005 251 E HA -0.074 4.272 4.350 -0.006 0.000 0.191 251 E C 2.499 179.018 176.600 -0.134 0.000 0.987 251 E CA 0.666 56.972 56.400 -0.157 0.000 0.814 251 E CB -0.235 29.306 29.700 -0.266 0.000 0.772 251 E HN 0.342 nan 8.360 nan 0.000 0.453 252 R N 0.693 121.117 120.500 -0.126 0.000 2.112 252 R HA -0.215 4.122 4.340 -0.006 0.000 0.242 252 R C 2.489 178.748 176.300 -0.068 0.000 1.137 252 R CA 1.895 57.959 56.100 -0.060 0.000 0.944 252 R CB -0.302 30.004 30.300 0.010 0.000 0.857 252 R HN 0.191 nan 8.270 nan 0.000 0.435 253 M N 0.334 119.878 119.600 -0.093 0.000 2.352 253 M HA -0.294 4.183 4.480 -0.006 0.000 0.260 253 M C 2.280 178.496 176.300 -0.140 0.000 1.068 253 M CA 2.152 57.373 55.300 -0.130 0.000 1.082 253 M CB -0.402 32.105 32.600 -0.154 0.000 1.262 253 M HN 0.288 nan 8.290 nan 0.000 0.444 254 I N -0.095 120.378 120.570 -0.161 0.000 2.229 254 I HA -0.391 3.775 4.170 -0.006 0.000 0.250 254 I C 2.473 178.563 176.117 -0.044 0.000 1.096 254 I CA 1.977 63.195 61.300 -0.137 0.000 1.358 254 I CB -0.594 37.272 38.000 -0.224 0.000 1.047 254 I HN 0.526 nan 8.210 nan 0.000 0.422 255 Q N 1.088 120.864 119.800 -0.041 0.000 2.083 255 Q HA -0.187 4.150 4.340 -0.006 0.000 0.198 255 Q C 2.003 178.006 176.000 0.005 0.000 0.969 255 Q CA 1.545 57.346 55.803 -0.004 0.000 0.838 255 Q CB -0.098 28.632 28.738 -0.013 0.000 0.900 255 Q HN 0.425 nan 8.270 nan 0.000 0.436 256 E N 0.361 120.563 120.200 0.003 0.000 2.150 256 E HA -0.138 4.209 4.350 -0.006 0.000 0.193 256 E C 2.102 178.773 176.600 0.118 0.000 0.985 256 E CA 0.820 57.260 56.400 0.066 0.000 0.814 256 E CB -0.208 29.546 29.700 0.090 0.000 0.752 256 E HN 0.425 nan 8.360 nan 0.000 0.466 257 L N 0.664 121.901 121.223 0.022 0.000 2.042 257 L HA -0.196 4.141 4.340 -0.006 0.000 0.210 257 L C 2.562 179.495 176.870 0.106 0.000 1.076 257 L CA 1.228 56.084 54.840 0.027 0.000 0.749 257 L CB -0.602 41.416 42.059 -0.069 0.000 0.893 257 L HN 0.098 nan 8.230 nan 0.000 0.432 258 A N 0.395 123.262 122.820 0.079 0.000 1.865 258 A HA -0.241 4.076 4.320 -0.006 0.000 0.217 258 A C 1.920 179.530 177.584 0.044 0.000 1.191 258 A CA 2.039 54.121 52.037 0.076 0.000 0.623 258 A CB -0.649 18.389 19.000 0.064 0.000 0.826 258 A HN 0.452 nan 8.150 nan 0.000 0.444 259 N N -1.221 117.477 118.700 -0.003 0.000 2.205 259 N HA -0.146 4.590 4.740 -0.006 0.000 0.186 259 N C 0.939 176.327 175.510 -0.203 0.000 1.015 259 N CA 1.374 54.351 53.050 -0.122 0.000 0.862 259 N CB -0.518 37.842 38.487 -0.211 0.000 0.986 259 N HN 0.644 nan 8.380 nan 0.000 0.429 260 Y N -0.268 120.039 120.300 0.012 0.000 2.461 260 Y HA 0.287 4.833 4.550 -0.007 0.000 0.277 260 Y C 1.470 177.404 175.900 0.056 0.000 1.182 260 Y CA 0.034 58.145 58.100 0.018 0.000 1.276 260 Y CB 0.016 38.473 38.460 -0.005 0.000 1.087 260 Y HN 0.097 nan 8.280 nan 0.000 0.519 261 G N 1.132 110.034 108.800 0.171 0.000 2.198 261 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.257 261 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.257 261 G C -0.086 174.938 174.900 0.205 0.000 1.042 261 G CA 0.153 45.345 45.100 0.153 0.000 0.791 261 G HN 0.328 nan 8.290 nan 0.000 0.502 262 I N 0.118 120.835 120.570 0.245 0.000 2.460 262 I HA 0.365 4.531 4.170 -0.006 0.000 0.298 262 I C 0.304 176.597 176.117 0.293 0.000 0.989 262 I CA -0.941 60.552 61.300 0.322 0.000 1.173 262 I CB 1.605 39.865 38.000 0.434 0.000 1.338 262 I HN 0.201 nan 8.210 nan 0.000 0.456 263 D N 3.341 123.928 120.400 0.311 0.000 2.345 263 D HA 0.334 4.970 4.640 -0.006 0.000 0.247 263 D C -0.656 175.847 176.300 0.338 0.000 1.108 263 D CA 0.395 54.558 54.000 0.272 0.000 0.894 263 D CB 1.068 42.006 40.800 0.231 0.000 1.203 263 D HN 0.505 nan 8.370 nan 0.000 0.430 264 T N 1.777 116.520 114.554 0.316 0.000 3.435 264 T HA 0.269 4.616 4.350 -0.006 0.000 0.344 264 T C -1.091 173.939 174.700 0.550 0.000 1.211 264 T CA -0.637 61.675 62.100 0.353 0.000 1.104 264 T CB 0.252 69.325 68.868 0.342 0.000 1.196 264 T HN 0.670 nan 8.240 nan 0.000 0.471 265 H N 0.922 120.253 119.070 0.436 0.000 2.865 265 H HA 0.619 5.171 4.556 -0.006 0.000 0.247 265 H C -0.557 175.144 175.328 0.620 0.000 1.181 265 H CA -0.582 55.669 56.048 0.339 0.000 0.975 265 H CB -0.704 29.002 29.762 -0.094 0.000 1.899 265 H HN 0.491 nan 8.280 nan 0.000 0.651 266 C N 0.761 120.289 119.300 0.379 0.000 2.626 266 C HA 0.714 5.170 4.460 -0.006 0.000 0.310 266 C C -0.408 174.617 174.990 0.058 0.000 1.191 266 C CA -0.926 58.219 59.018 0.212 0.000 1.517 266 C CB 0.903 28.659 27.740 0.026 0.000 2.102 266 C HN 0.545 nan 8.230 nan 0.000 0.479 267 I N 1.805 122.403 120.570 0.047 0.000 2.512 267 I HA 0.343 4.510 4.170 -0.006 0.000 0.287 267 I C -0.620 175.512 176.117 0.025 0.000 1.069 267 I CA -0.206 61.071 61.300 -0.038 0.000 1.056 267 I CB 1.867 39.794 38.000 -0.121 0.000 1.229 267 I HN 0.453 nan 8.210 nan 0.000 0.429 268 V N 7.392 127.320 119.914 0.025 0.000 2.304 268 V HA 0.236 4.352 4.120 -0.006 0.000 0.262 268 V C 0.155 176.276 176.094 0.045 0.000 1.061 268 V CA -0.634 61.695 62.300 0.049 0.000 0.872 268 V CB 0.832 32.693 31.823 0.063 0.000 1.077 268 V HN 0.369 nan 8.190 nan 0.000 0.480 269 V N 5.138 125.084 119.914 0.053 0.000 2.432 269 V HA 0.322 4.438 4.120 -0.006 0.000 0.271 269 V C 0.230 176.366 176.094 0.070 0.000 1.046 269 V CA -0.060 62.271 62.300 0.051 0.000 0.945 269 V CB 1.337 33.194 31.823 0.057 0.000 0.992 269 V HN 0.946 nan 8.190 nan 0.000 0.471 270 N N 3.059 121.800 118.700 0.067 0.000 2.265 270 N HA 0.419 5.156 4.740 -0.006 0.000 0.300 270 N C -0.239 175.320 175.510 0.081 0.000 1.148 270 N CA -0.484 52.627 53.050 0.103 0.000 0.772 270 N CB 1.677 40.244 38.487 0.133 0.000 1.434 270 N HN 0.631 nan 8.380 nan 0.000 0.481 271 Q N 0.004 119.870 119.800 0.111 0.000 2.488 271 Q HA -0.150 4.186 4.340 -0.006 0.000 0.260 271 Q C -0.653 175.348 176.000 0.003 0.000 0.842 271 Q CA 0.293 56.141 55.803 0.075 0.000 1.161 271 Q CB -1.897 26.871 28.738 0.050 0.000 1.348 271 Q HN 0.571 nan 8.270 nan 0.000 0.639 272 L N 1.440 122.630 121.223 -0.055 0.000 2.514 272 L HA 0.102 4.439 4.340 -0.006 0.000 0.280 272 L C 0.665 177.306 176.870 -0.381 0.000 1.223 272 L CA 0.479 55.144 54.840 -0.291 0.000 0.864 272 L CB 0.122 41.854 42.059 -0.544 0.000 1.118 272 L HN 0.244 nan 8.230 nan 0.000 0.494 273 L N 4.569 125.565 121.223 -0.379 0.000 2.280 273 L HA 0.443 4.780 4.340 -0.006 0.000 0.287 273 L C -0.943 175.714 176.870 -0.356 0.000 1.023 273 L CA -0.370 54.336 54.840 -0.223 0.000 0.819 273 L CB 0.829 42.847 42.059 -0.068 0.000 1.212 273 L HN 0.376 nan 8.230 nan 0.000 0.420 274 F N 4.826 124.854 119.950 0.129 0.000 2.436 274 F HA 0.530 5.054 4.527 -0.006 0.000 0.340 274 F C -1.945 173.908 175.800 0.089 0.000 1.113 274 F CA -2.682 55.379 58.000 0.102 0.000 1.022 274 F CB 0.472 39.537 39.000 0.108 0.000 1.128 274 F HN 0.384 nan 8.300 nan 0.000 0.466 275 P HA 0.093 nan 4.420 nan 0.000 0.271 275 P C -0.651 176.740 177.300 0.152 0.000 1.218 275 P CA -0.597 62.592 63.100 0.148 0.000 0.780 275 P CB 0.659 32.415 31.700 0.094 0.000 0.901 276 K N 3.963 124.438 120.400 0.125 0.000 2.451 276 K HA 0.098 4.414 4.320 -0.006 0.000 0.280 276 K C -1.941 174.697 176.600 0.063 0.000 1.020 276 K CA -1.014 55.329 56.287 0.094 0.000 1.008 276 K CB -0.366 32.183 32.500 0.082 0.000 0.917 276 K HN 0.405 nan 8.250 nan 0.000 0.478 277 P HA -0.039 nan 4.420 nan 0.000 0.267 277 P C 0.651 177.965 177.300 0.023 0.000 1.200 277 P CA 0.305 63.420 63.100 0.024 0.000 0.772 277 P CB 0.594 32.295 31.700 0.001 0.000 0.855 278 G N 0.612 109.424 108.800 0.020 0.000 2.225 278 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.254 278 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.254 278 G C 0.336 175.248 174.900 0.021 0.000 0.988 278 G CA 0.158 45.269 45.100 0.017 0.000 0.625 278 G HN 0.690 nan 8.290 nan 0.000 0.527 279 S N 1.185 116.901 115.700 0.028 0.000 2.508 279 S HA 0.534 5.000 4.470 -0.006 0.000 0.284 279 S C -0.347 174.269 174.600 0.027 0.000 1.192 279 S CA 0.136 58.353 58.200 0.029 0.000 1.070 279 S CB 1.441 64.663 63.200 0.036 0.000 1.004 279 S HN 0.666 nan 8.310 nan 0.000 0.493 280 D N 0.559 120.973 120.400 0.022 0.000 2.256 280 D HA 0.470 5.107 4.640 -0.006 0.000 0.240 280 D C -0.791 175.521 176.300 0.021 0.000 1.062 280 D CA -0.639 53.373 54.000 0.020 0.000 0.832 280 D CB 1.097 41.907 40.800 0.016 0.000 1.135 280 D HN 0.391 nan 8.370 nan 0.000 0.484 281 C N 5.076 124.389 119.300 0.022 0.000 3.044 281 C HA 0.207 4.663 4.460 -0.006 0.000 0.382 281 C C 1.209 176.210 174.990 0.019 0.000 1.071 281 C CA -0.362 58.669 59.018 0.021 0.000 1.296 281 C CB -0.253 27.503 27.740 0.027 0.000 1.730 281 C HN 0.840 nan 8.230 nan 0.000 0.513 282 E N 2.236 122.445 120.200 0.015 0.000 2.110 282 E HA -0.369 3.977 4.350 -0.006 0.000 0.225 282 E C 1.481 178.088 176.600 0.013 0.000 1.063 282 E CA 2.131 58.538 56.400 0.012 0.000 0.906 282 E CB -0.229 29.476 29.700 0.009 0.000 0.795 282 E HN 0.884 nan 8.360 nan 0.000 0.479 283 Q N 0.210 120.018 119.800 0.014 0.000 2.014 283 Q HA -0.198 4.139 4.340 -0.006 0.000 0.207 283 Q C 2.680 178.690 176.000 0.017 0.000 0.993 283 Q CA 2.159 57.971 55.803 0.014 0.000 0.850 283 Q CB -0.465 28.283 28.738 0.016 0.000 0.916 283 Q HN 0.450 nan 8.270 nan 0.000 0.417 284 C N 0.155 119.469 119.300 0.024 0.000 2.398 284 C HA -0.171 4.285 4.460 -0.006 0.000 0.276 284 C C 2.825 177.830 174.990 0.025 0.000 1.222 284 C CA 1.225 60.261 59.018 0.029 0.000 1.746 284 C CB -1.416 26.350 27.740 0.043 0.000 2.039 284 C HN 0.582 nan 8.230 nan 0.000 0.470 285 T N 1.462 116.030 114.554 0.023 0.000 2.595 285 T HA -0.170 4.177 4.350 -0.006 0.000 0.264 285 T C 2.233 176.938 174.700 0.008 0.000 1.058 285 T CA 2.083 64.194 62.100 0.018 0.000 1.166 285 T CB -0.708 68.169 68.868 0.015 0.000 0.863 285 T HN 0.658 nan 8.240 nan 0.000 0.415 286 A N 1.375 124.198 122.820 0.005 0.000 1.958 286 A HA -0.231 4.085 4.320 -0.006 0.000 0.221 286 A C 2.353 179.933 177.584 -0.008 0.000 1.178 286 A CA 2.037 54.073 52.037 -0.003 0.000 0.642 286 A CB -0.591 18.408 19.000 -0.001 0.000 0.816 286 A HN 0.423 nan 8.150 nan 0.000 0.453 287 R N -1.657 118.842 120.500 -0.002 0.000 2.057 287 R HA -0.005 4.332 4.340 -0.006 0.000 0.229 287 R C 2.553 178.845 176.300 -0.014 0.000 1.136 287 R CA 0.893 56.990 56.100 -0.004 0.000 0.952 287 R CB -0.280 30.023 30.300 0.004 0.000 0.848 287 R HN 0.364 nan 8.270 nan 0.000 0.430 288 R N 0.922 121.415 120.500 -0.012 0.000 2.117 288 R HA -0.178 4.158 4.340 -0.006 0.000 0.243 288 R C 2.113 178.401 176.300 -0.020 0.000 1.143 288 R CA 1.507 57.596 56.100 -0.019 0.000 0.968 288 R CB -0.259 30.045 30.300 0.007 0.000 0.863 288 R HN 0.173 nan 8.270 nan 0.000 0.444 289 R N 0.495 120.984 120.500 -0.018 0.000 2.109 289 R HA -0.225 4.111 4.340 -0.006 0.000 0.227 289 R C 2.524 178.787 176.300 -0.060 0.000 1.132 289 R CA 2.587 58.669 56.100 -0.031 0.000 0.907 289 R CB -0.458 29.826 30.300 -0.027 0.000 0.825 289 R HN 0.204 nan 8.270 nan 0.000 0.432 290 M N 0.757 120.315 119.600 -0.069 0.000 2.106 290 M HA -0.231 4.245 4.480 -0.006 0.000 0.259 290 M C 1.827 178.027 176.300 -0.167 0.000 1.068 290 M CA 1.887 57.112 55.300 -0.125 0.000 1.100 290 M CB -0.599 31.954 32.600 -0.079 0.000 1.351 290 M HN 0.234 nan 8.290 nan 0.000 0.404 291 Q N 0.378 120.146 119.800 -0.053 0.000 1.990 291 Q HA -0.143 4.193 4.340 -0.006 0.000 0.200 291 Q C 2.286 178.295 176.000 0.015 0.000 0.980 291 Q CA 1.478 57.298 55.803 0.029 0.000 0.832 291 Q CB -0.639 28.111 28.738 0.020 0.000 0.897 291 Q HN 0.548 nan 8.270 nan 0.000 0.427 292 K N 1.737 122.129 120.400 -0.012 0.000 2.081 292 K HA -0.310 4.006 4.320 -0.006 0.000 0.222 292 K C 2.027 178.627 176.600 -0.001 0.000 1.055 292 K CA 2.183 58.470 56.287 0.001 0.000 0.954 292 K CB -0.480 32.016 32.500 -0.007 0.000 0.732 292 K HN 0.189 nan 8.250 nan 0.000 0.458 293 K N -0.490 119.870 120.400 -0.066 0.000 2.032 293 K HA -0.255 4.061 4.320 -0.006 0.000 0.218 293 K C 2.194 178.778 176.600 -0.026 0.000 1.054 293 K CA 2.220 58.448 56.287 -0.098 0.000 0.941 293 K CB -0.506 31.859 32.500 -0.225 0.000 0.720 293 K HN 0.115 nan 8.250 nan 0.000 0.449 294 Y N 1.410 121.726 120.300 0.028 0.000 2.053 294 Y HA -0.257 4.290 4.550 -0.005 0.000 0.277 294 Y C 2.536 178.452 175.900 0.027 0.000 1.159 294 Y CA 1.386 59.506 58.100 0.033 0.000 1.125 294 Y CB -0.997 37.486 38.460 0.038 0.000 0.969 294 Y HN 0.120 nan 8.280 nan 0.000 0.492 295 L N -0.114 121.230 121.223 0.201 0.000 1.951 295 L HA -0.362 3.975 4.340 -0.006 0.000 0.222 295 L C 2.129 179.058 176.870 0.098 0.000 1.078 295 L CA 2.143 57.059 54.840 0.127 0.000 0.778 295 L CB -0.659 41.456 42.059 0.094 0.000 0.893 295 L HN 0.231 nan 8.230 nan 0.000 0.436 296 D N -0.557 119.887 120.400 0.074 0.000 2.248 296 D HA -0.301 4.335 4.640 -0.006 0.000 0.189 296 D C 2.152 178.480 176.300 0.047 0.000 1.011 296 D CA 1.806 55.837 54.000 0.053 0.000 0.868 296 D CB -0.444 40.377 40.800 0.035 0.000 0.931 296 D HN 0.521 nan 8.370 nan 0.000 0.449 297 Q N -0.072 119.762 119.800 0.057 0.000 1.956 297 Q HA -0.162 4.174 4.340 -0.006 0.000 0.208 297 Q C 2.514 178.509 176.000 -0.007 0.000 0.998 297 Q CA 0.951 56.771 55.803 0.028 0.000 0.855 297 Q CB -0.363 28.417 28.738 0.070 0.000 0.928 297 Q HN 0.364 nan 8.270 nan 0.000 0.418 298 I N 1.632 122.228 120.570 0.044 0.000 2.141 298 I HA -0.336 3.831 4.170 -0.006 0.000 0.243 298 I C 2.304 178.463 176.117 0.071 0.000 1.035 298 I CA 1.775 63.120 61.300 0.075 0.000 1.302 298 I CB -1.618 36.463 38.000 0.136 0.000 1.006 298 I HN 0.321 nan 8.210 nan 0.000 0.413 299 E N 0.638 120.888 120.200 0.083 0.000 2.021 299 E HA -0.249 4.097 4.350 -0.006 0.000 0.200 299 E C 2.078 178.704 176.600 0.044 0.000 1.015 299 E CA 1.283 57.736 56.400 0.088 0.000 0.824 299 E CB -0.436 29.308 29.700 0.073 0.000 0.762 299 E HN 0.505 nan 8.360 nan 0.000 0.454 300 E N 0.776 120.976 120.200 0.001 0.000 2.070 300 E HA -0.171 4.175 4.350 -0.006 0.000 0.197 300 E C 2.423 178.976 176.600 -0.078 0.000 1.004 300 E CA 0.673 57.059 56.400 -0.023 0.000 0.805 300 E CB -0.334 29.349 29.700 -0.028 0.000 0.744 300 E HN 0.212 nan 8.360 nan 0.000 0.451 301 L N -0.682 120.417 121.223 -0.207 0.000 1.989 301 L HA -0.220 4.116 4.340 -0.006 0.000 0.211 301 L C 1.881 178.575 176.870 -0.293 0.000 1.071 301 L CA 1.445 56.019 54.840 -0.443 0.000 0.749 301 L CB -0.169 41.279 42.059 -1.018 0.000 0.890 301 L HN 0.193 nan 8.230 nan 0.000 0.431 302 Y N -2.660 117.717 120.300 0.128 0.000 2.500 302 Y HA 0.063 4.610 4.550 -0.006 0.000 0.246 302 Y C 1.633 177.666 175.900 0.222 0.000 1.146 302 Y CA -0.894 57.352 58.100 0.244 0.000 1.230 302 Y CB -0.349 38.262 38.460 0.253 0.000 1.214 302 Y HN 0.086 nan 8.280 nan 0.000 0.526 303 D N 1.245 121.791 120.400 0.243 0.000 2.154 303 D HA -0.226 4.410 4.640 -0.006 0.000 0.190 303 D C 1.466 177.857 176.300 0.152 0.000 1.003 303 D CA 1.981 56.085 54.000 0.174 0.000 0.849 303 D CB 0.182 41.043 40.800 0.101 0.000 0.942 303 D HN 0.445 nan 8.370 nan 0.000 0.446 304 E N -0.695 119.579 120.200 0.123 0.000 2.482 304 E HA -0.075 4.271 4.350 -0.006 0.000 0.196 304 E C 0.776 177.394 176.600 0.029 0.000 1.047 304 E CA 0.625 57.064 56.400 0.066 0.000 0.869 304 E CB 0.111 29.840 29.700 0.048 0.000 0.836 304 E HN 0.565 nan 8.360 nan 0.000 0.520 305 E N -0.822 119.401 120.200 0.039 0.000 2.712 305 E HA 0.154 4.501 4.350 -0.006 0.000 0.221 305 E C -0.514 175.850 176.600 -0.394 0.000 0.943 305 E CA -0.201 56.095 56.400 -0.174 0.000 1.259 305 E CB 0.508 30.067 29.700 -0.235 0.000 1.167 305 E HN -0.050 nan 8.360 nan 0.000 0.569 306 F N 2.182 122.211 119.950 0.131 0.000 2.518 306 F HA 0.356 4.880 4.527 -0.006 0.000 0.323 306 F C -0.210 175.673 175.800 0.138 0.000 1.129 306 F CA -1.423 56.661 58.000 0.139 0.000 0.920 306 F CB 1.199 40.244 39.000 0.074 0.000 1.160 306 F HN -0.223 nan 8.300 nan 0.000 0.440 307 N N 2.445 121.349 118.700 0.340 0.000 2.414 307 N HA 0.132 4.869 4.740 -0.006 0.000 0.268 307 N C -0.677 174.977 175.510 0.240 0.000 1.286 307 N CA 0.070 53.270 53.050 0.250 0.000 0.896 307 N CB 0.555 39.187 38.487 0.242 0.000 1.093 307 N HN 0.241 nan 8.380 nan 0.000 0.480 308 V N 3.129 123.159 119.914 0.194 0.000 2.259 308 V HA 0.198 4.315 4.120 -0.006 0.000 0.267 308 V C 0.352 176.522 176.094 0.126 0.000 1.051 308 V CA -0.808 61.589 62.300 0.161 0.000 0.830 308 V CB 0.761 32.688 31.823 0.173 0.000 1.080 308 V HN 0.292 nan 8.190 nan 0.000 0.467 309 V N 4.854 124.833 119.914 0.108 0.000 2.607 309 V HA 0.371 4.487 4.120 -0.006 0.000 0.289 309 V C 0.213 176.366 176.094 0.098 0.000 1.053 309 V CA -0.547 61.809 62.300 0.094 0.000 0.996 309 V CB 1.690 33.557 31.823 0.074 0.000 0.995 309 V HN 0.782 nan 8.190 nan 0.000 0.476 310 K N 5.073 125.544 120.400 0.119 0.000 2.358 310 K HA 0.658 4.974 4.320 -0.006 0.000 0.260 310 K C -0.898 175.812 176.600 0.183 0.000 0.956 310 K CA -0.346 56.041 56.287 0.167 0.000 0.834 310 K CB 1.390 34.027 32.500 0.229 0.000 1.102 310 K HN 0.497 nan 8.250 nan 0.000 0.431 311 M N 4.279 123.971 119.600 0.152 0.000 2.393 311 M HA 0.411 4.888 4.480 -0.006 0.000 0.316 311 M C -2.600 173.816 176.300 0.194 0.000 1.087 311 M CA -2.606 52.728 55.300 0.058 0.000 0.937 311 M CB 1.610 34.157 32.600 -0.088 0.000 1.668 311 M HN 0.322 nan 8.290 nan 0.000 0.438 312 P HA 0.249 nan 4.420 nan 0.000 0.279 312 P C -0.733 176.705 177.300 0.231 0.000 1.239 312 P CA -0.610 62.711 63.100 0.368 0.000 0.789 312 P CB 1.044 32.755 31.700 0.019 0.000 0.933 313 L N 4.133 125.472 121.223 0.194 0.000 2.325 313 L HA 0.207 4.544 4.340 -0.006 0.000 0.284 313 L C -0.610 176.334 176.870 0.124 0.000 1.089 313 L CA -0.203 54.722 54.840 0.141 0.000 0.836 313 L CB -0.559 41.547 42.059 0.078 0.000 1.184 313 L HN 0.122 nan 8.230 nan 0.000 0.444 314 L N 4.962 126.253 121.223 0.113 0.000 2.439 314 L HA 0.229 4.565 4.340 -0.006 0.000 0.261 314 L C 1.453 178.346 176.870 0.039 0.000 1.153 314 L CA 0.173 55.055 54.840 0.070 0.000 0.808 314 L CB 1.249 43.347 42.059 0.066 0.000 1.126 314 L HN 0.622 nan 8.230 nan 0.000 0.460 315 V N -1.819 118.116 119.914 0.035 0.000 2.287 315 V HA -0.104 4.013 4.120 -0.006 0.000 0.248 315 V C 0.860 176.957 176.094 0.006 0.000 1.053 315 V CA 1.211 63.525 62.300 0.024 0.000 1.027 315 V CB -0.832 31.006 31.823 0.025 0.000 0.646 315 V HN 0.717 nan 8.190 nan 0.000 0.447 316 E N 0.213 120.410 120.200 -0.004 0.000 2.250 316 E HA 0.402 4.749 4.350 -0.006 0.000 0.269 316 E C -0.352 176.219 176.600 -0.048 0.000 1.018 316 E CA -0.638 55.749 56.400 -0.021 0.000 0.873 316 E CB 1.290 30.979 29.700 -0.018 0.000 1.134 316 E HN 0.521 nan 8.360 nan 0.000 0.403 317 E N 0.112 120.277 120.200 -0.058 0.000 2.459 317 E HA 0.002 4.349 4.350 -0.006 0.000 0.264 317 E C -0.528 175.995 176.600 -0.129 0.000 1.055 317 E CA 0.193 56.537 56.400 -0.093 0.000 0.957 317 E CB 0.473 30.125 29.700 -0.080 0.000 0.952 317 E HN 0.067 nan 8.360 nan 0.000 0.448 318 V N 4.384 124.172 119.914 -0.210 0.000 2.299 318 V HA 0.235 4.352 4.120 -0.006 0.000 0.255 318 V C 0.115 176.073 176.094 -0.225 0.000 1.100 318 V CA 0.112 62.251 62.300 -0.268 0.000 0.938 318 V CB -0.665 30.839 31.823 -0.532 0.000 1.139 318 V HN 0.512 nan 8.190 nan 0.000 0.490 319 R N 2.466 122.869 120.500 -0.162 0.000 2.867 319 R HA 0.835 5.171 4.340 -0.006 0.000 0.268 319 R C 0.136 176.363 176.300 -0.121 0.000 1.014 319 R CA -0.512 55.497 56.100 -0.153 0.000 0.946 319 R CB 2.089 32.330 30.300 -0.098 0.000 1.208 319 R HN 0.832 nan 8.270 nan 0.000 0.477 320 G N 1.264 109.993 108.800 -0.119 0.000 2.777 320 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.686 320 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.686 320 G C 0.288 175.170 174.900 -0.029 0.000 1.177 320 G CA 0.072 45.153 45.100 -0.032 0.000 0.775 320 G HN 0.736 nan 8.290 nan 0.000 0.613 321 K N 0.567 121.058 120.400 0.152 0.000 2.074 321 K HA -0.174 4.142 4.320 -0.006 0.000 0.209 321 K C 2.016 178.708 176.600 0.153 0.000 1.048 321 K CA 2.147 58.618 56.287 0.306 0.000 0.926 321 K CB -0.161 32.566 32.500 0.379 0.000 0.713 321 K HN 0.692 nan 8.250 nan 0.000 0.444 322 E N 0.546 120.794 120.200 0.080 0.000 2.017 322 E HA -0.202 4.145 4.350 -0.006 0.000 0.193 322 E C 2.188 178.815 176.600 0.046 0.000 0.997 322 E CA 1.222 57.655 56.400 0.055 0.000 0.804 322 E CB 0.044 29.760 29.700 0.028 0.000 0.757 322 E HN 0.327 nan 8.360 nan 0.000 0.448 323 R N 0.052 120.560 120.500 0.013 0.000 2.091 323 R HA -0.158 4.179 4.340 -0.006 0.000 0.238 323 R C 2.615 178.928 176.300 0.022 0.000 1.136 323 R CA 1.252 57.355 56.100 0.005 0.000 0.959 323 R CB -0.401 29.878 30.300 -0.036 0.000 0.856 323 R HN 0.266 nan 8.270 nan 0.000 0.437 324 L N 0.723 121.936 121.223 -0.017 0.000 2.056 324 L HA -0.155 4.182 4.340 -0.006 0.000 0.207 324 L C 2.436 179.372 176.870 0.111 0.000 1.078 324 L CA 1.323 56.161 54.840 -0.003 0.000 0.749 324 L CB -0.398 41.564 42.059 -0.163 0.000 0.901 324 L HN 0.194 nan 8.230 nan 0.000 0.433 325 E N 0.372 120.656 120.200 0.141 0.000 2.033 325 E HA -0.287 4.059 4.350 -0.006 0.000 0.199 325 E C 2.180 178.855 176.600 0.126 0.000 1.011 325 E CA 1.593 58.091 56.400 0.163 0.000 0.815 325 E CB -0.131 29.672 29.700 0.172 0.000 0.755 325 E HN 0.450 nan 8.360 nan 0.000 0.451 326 K N 0.149 120.614 120.400 0.107 0.000 2.015 326 K HA -0.214 4.102 4.320 -0.006 0.000 0.216 326 K C 2.120 178.785 176.600 0.107 0.000 1.052 326 K CA 1.602 57.942 56.287 0.088 0.000 0.937 326 K CB -0.509 32.035 32.500 0.073 0.000 0.719 326 K HN 0.064 nan 8.250 nan 0.000 0.446 327 F N 2.369 122.303 119.950 -0.026 0.000 2.091 327 F HA -0.297 4.227 4.527 -0.006 0.000 0.299 327 F C 2.694 178.484 175.800 -0.016 0.000 1.103 327 F CA 2.099 60.076 58.000 -0.039 0.000 1.228 327 F CB -0.593 38.381 39.000 -0.043 0.000 0.984 327 F HN 0.109 nan 8.300 nan 0.000 0.477 328 S N -0.449 115.354 115.700 0.171 0.000 2.419 328 S HA -0.220 4.247 4.470 -0.006 0.000 0.235 328 S C 1.863 176.468 174.600 0.010 0.000 1.019 328 S CA 1.234 59.485 58.200 0.086 0.000 0.982 328 S CB -0.619 62.648 63.200 0.112 0.000 0.789 328 S HN 0.443 nan 8.310 nan 0.000 0.490 329 E N 1.681 121.886 120.200 0.008 0.000 2.049 329 E HA -0.140 4.206 4.350 -0.006 0.000 0.198 329 E C 2.035 178.613 176.600 -0.037 0.000 1.007 329 E CA 1.562 57.961 56.400 -0.002 0.000 0.809 329 E CB -0.622 29.082 29.700 0.006 0.000 0.749 329 E HN 0.637 nan 8.360 nan 0.000 0.450 330 M N -0.099 119.436 119.600 -0.109 0.000 2.149 330 M HA -0.193 4.284 4.480 -0.006 0.000 0.261 330 M C 2.222 178.466 176.300 -0.093 0.000 1.064 330 M CA 0.786 56.013 55.300 -0.123 0.000 1.102 330 M CB -0.224 32.212 32.600 -0.274 0.000 1.369 330 M HN 0.052 nan 8.290 nan 0.000 0.408 331 L N -0.070 121.084 121.223 -0.115 0.000 2.137 331 L HA -0.250 4.087 4.340 -0.006 0.000 0.213 331 L C 1.980 178.849 176.870 -0.002 0.000 1.085 331 L CA 1.611 56.421 54.840 -0.050 0.000 0.760 331 L CB -0.380 41.668 42.059 -0.018 0.000 0.893 331 L HN 0.287 nan 8.230 nan 0.000 0.434 332 I N -1.725 118.846 120.570 0.001 0.000 3.339 332 I HA 0.045 4.211 4.170 -0.006 0.000 0.285 332 I C 0.401 176.532 176.117 0.024 0.000 1.201 332 I CA 0.623 61.935 61.300 0.021 0.000 1.434 332 I CB -0.278 37.736 38.000 0.024 0.000 1.152 332 I HN 0.111 nan 8.210 nan 0.000 0.443 333 K N 1.123 121.535 120.400 0.019 0.000 2.579 333 K HA 0.397 4.713 4.320 -0.006 0.000 0.250 333 K C -2.564 174.058 176.600 0.037 0.000 0.952 333 K CA -1.678 54.625 56.287 0.027 0.000 0.857 333 K CB 1.431 33.946 32.500 0.025 0.000 1.123 333 K HN -0.232 nan 8.250 nan 0.000 0.433 334 P HA -0.173 nan 4.420 nan 0.000 0.257 334 P C -0.672 176.684 177.300 0.093 0.000 1.153 334 P CA 0.104 63.243 63.100 0.065 0.000 0.762 334 P CB 0.146 31.871 31.700 0.042 0.000 0.743 335 F N 6.222 126.122 119.950 -0.083 0.000 2.571 335 F HA 0.175 4.698 4.527 -0.006 0.000 0.384 335 F C 0.225 175.932 175.800 -0.154 0.000 1.058 335 F CA -0.220 57.697 58.000 -0.140 0.000 1.200 335 F CB 0.092 38.984 39.000 -0.180 0.000 1.077 335 F HN 0.089 nan 8.300 nan 0.000 0.558 336 V N 6.638 126.308 119.914 -0.407 0.000 2.443 336 V HA 0.523 4.639 4.120 -0.006 0.000 0.272 336 V C -2.327 173.429 176.094 -0.564 0.000 1.002 336 V CA -1.036 61.011 62.300 -0.422 0.000 0.840 336 V CB 0.265 31.982 31.823 -0.176 0.000 1.042 336 V HN 0.732 nan 8.190 nan 0.000 0.446 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 62.729 63.100 -0.619 0.000 0.800 337 P CB 0.000 31.169 31.700 -0.885 0.000 0.726