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 1g16_1_C DATA FIRST_RESID 19 DATA SEQUENCE SIXKILLIGD SGVGKSCLLV RFVEDKFNPS FITTIGIDFK IKTVDINGKK DATA SEQUENCE VKLQIWDTAG QERFRTITTA YYRGAXGIIL VYDITDERTF TNIKQWFKTV DATA SEQUENCE NEHANDEAQL LLVGNKSDXE TRVVTADQGE ALAKELGIPF IESSAKNDDN DATA SEQUENCE VNEIFFTLAK LIQEKID 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.594 174.600 -0.009 0.000 1.055 19 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 19 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 23 I N 4.917 125.560 120.570 0.121 0.000 2.465 23 I HA 0.382 4.551 4.170 -0.002 0.000 0.291 23 I C -1.001 175.208 176.117 0.154 0.000 1.014 23 I CA -1.205 60.164 61.300 0.115 0.000 1.093 23 I CB 1.580 39.676 38.000 0.160 0.000 1.267 23 I HN 0.375 nan 8.210 nan 0.000 0.431 24 L N 6.732 127.994 121.223 0.065 0.000 2.334 24 L HA 0.553 4.892 4.340 -0.002 0.000 0.273 24 L C -0.530 176.392 176.870 0.086 0.000 1.013 24 L CA -0.408 54.466 54.840 0.056 0.000 0.816 24 L CB 1.669 43.655 42.059 -0.121 0.000 1.278 24 L HN 0.398 nan 8.230 nan 0.000 0.431 25 L N 4.236 125.529 121.223 0.117 0.000 2.305 25 L HA 0.595 4.934 4.340 -0.002 0.000 0.284 25 L C -0.619 176.257 176.870 0.011 0.000 1.013 25 L CA -0.047 54.836 54.840 0.072 0.000 0.819 25 L CB 1.214 43.345 42.059 0.119 0.000 1.227 25 L HN 0.450 nan 8.230 nan 0.000 0.417 26 I N 2.125 122.642 120.570 -0.088 0.000 2.785 26 I HA 0.900 5.069 4.170 -0.002 0.000 0.302 26 I C 0.251 176.039 176.117 -0.548 0.000 1.069 26 I CA -0.653 60.460 61.300 -0.311 0.000 1.045 26 I CB 2.294 40.162 38.000 -0.220 0.000 1.236 26 I HN 0.671 nan 8.210 nan 0.000 0.429 27 G N 2.707 110.869 108.800 -1.063 0.000 2.350 27 G HA2 0.082 4.041 3.960 -0.002 0.000 0.304 27 G HA3 0.082 4.041 3.960 -0.002 0.000 0.304 27 G C -1.893 172.813 174.900 -0.323 0.000 1.421 27 G CA -1.011 43.555 45.100 -0.890 0.000 0.934 27 G HN 0.457 nan 8.290 nan 0.000 0.632 28 D N 0.155 120.689 120.400 0.223 0.000 2.478 28 D HA 0.373 5.012 4.640 -0.002 0.000 0.234 28 D C 1.024 177.442 176.300 0.197 0.000 1.154 28 D CA 0.766 54.993 54.000 0.379 0.000 0.874 28 D CB 1.172 42.188 40.800 0.359 0.000 1.198 28 D HN 0.438 nan 8.370 nan 0.000 0.455 29 S N 0.126 115.942 115.700 0.192 0.000 2.562 29 S HA 0.390 4.859 4.470 -0.002 0.000 0.281 29 S C 1.292 175.964 174.600 0.120 0.000 1.333 29 S CA 0.507 58.785 58.200 0.130 0.000 1.052 29 S CB 0.382 63.653 63.200 0.118 0.000 0.884 29 S HN 0.683 nan 8.310 nan 0.000 0.506 30 G N 1.762 110.624 108.800 0.102 0.000 2.176 30 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.253 30 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.253 30 G C 0.693 175.661 174.900 0.113 0.000 0.979 30 G CA 0.514 45.676 45.100 0.103 0.000 0.641 30 G HN 1.566 nan 8.290 nan 0.000 0.530 31 V N -2.283 117.699 119.914 0.114 0.000 3.129 31 V HA 0.549 4.667 4.120 -0.002 0.000 0.259 31 V C 1.902 178.051 176.094 0.092 0.000 1.116 31 V CA 1.534 63.899 62.300 0.109 0.000 1.127 31 V CB -0.131 31.761 31.823 0.114 0.000 0.742 31 V HN 2.239 nan 8.190 nan 0.000 0.474 32 G N 0.257 109.123 108.800 0.109 0.000 2.141 32 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.164 32 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.164 32 G C 0.536 175.512 174.900 0.127 0.000 1.009 32 G CA 0.266 45.446 45.100 0.133 0.000 0.677 32 G HN 0.456 nan 8.290 nan 0.000 0.508 33 K N 0.454 120.919 120.400 0.109 0.000 2.002 33 K HA -0.030 4.289 4.320 -0.002 0.000 0.209 33 K C 2.592 179.289 176.600 0.160 0.000 1.048 33 K CA 1.718 58.071 56.287 0.111 0.000 0.930 33 K CB -0.251 32.296 32.500 0.078 0.000 0.714 33 K HN 0.295 nan 8.250 nan 0.000 0.438 34 S N 0.877 116.687 115.700 0.183 0.000 2.368 34 S HA -0.144 4.324 4.470 -0.002 0.000 0.225 34 S C 2.250 176.987 174.600 0.228 0.000 1.030 34 S CA 1.016 59.363 58.200 0.246 0.000 0.999 34 S CB -0.357 63.035 63.200 0.320 0.000 0.844 34 S HN 0.351 nan 8.310 nan 0.000 0.459 35 C N 1.347 120.783 119.300 0.226 0.000 2.429 35 C HA 0.038 4.497 4.460 -0.002 0.000 0.277 35 C C 2.498 177.596 174.990 0.180 0.000 1.262 35 C CA 0.431 59.562 59.018 0.190 0.000 1.733 35 C CB -1.468 26.467 27.740 0.326 0.000 2.010 35 C HN 0.530 nan 8.230 nan 0.000 0.483 36 L N -0.012 121.325 121.223 0.189 0.000 2.083 36 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 36 L C 2.516 179.541 176.870 0.260 0.000 1.083 36 L CA 0.980 55.945 54.840 0.209 0.000 0.752 36 L CB -0.588 41.582 42.059 0.185 0.000 0.899 36 L HN 0.319 nan 8.230 nan 0.000 0.433 37 L N -0.738 120.618 121.223 0.222 0.000 2.056 37 L HA -0.131 4.207 4.340 -0.002 0.000 0.207 37 L C 2.350 179.265 176.870 0.075 0.000 1.078 37 L CA 1.644 56.586 54.840 0.170 0.000 0.749 37 L CB -0.441 41.712 42.059 0.157 0.000 0.901 37 L HN -0.075 nan 8.230 nan 0.000 0.433 38 V N 0.022 119.935 119.914 -0.000 0.000 2.343 38 V HA -0.263 3.855 4.120 -0.002 0.000 0.247 38 V C 2.798 178.857 176.094 -0.059 0.000 1.051 38 V CA 1.850 64.070 62.300 -0.134 0.000 1.036 38 V CB -0.752 30.811 31.823 -0.434 0.000 0.654 38 V HN 0.515 nan 8.190 nan 0.000 0.451 39 R N 0.277 120.802 120.500 0.041 0.000 2.081 39 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 39 R C 2.042 178.408 176.300 0.110 0.000 1.131 39 R CA 1.964 58.116 56.100 0.087 0.000 0.960 39 R CB -0.976 29.406 30.300 0.137 0.000 0.856 39 R HN 0.433 nan 8.270 nan 0.000 0.436 40 F N -0.206 119.726 119.950 -0.031 0.000 2.146 40 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 40 F C 1.721 177.438 175.800 -0.138 0.000 1.096 40 F CA 1.460 59.403 58.000 -0.096 0.000 1.275 40 F CB -0.250 38.556 39.000 -0.323 0.000 1.008 40 F HN -0.083 nan 8.300 nan 0.000 0.480 41 V N -0.373 119.374 119.914 -0.279 0.000 2.500 41 V HA -0.097 4.022 4.120 -0.002 0.000 0.243 41 V C 1.575 177.530 176.094 -0.231 0.000 1.039 41 V CA 1.767 63.851 62.300 -0.360 0.000 1.053 41 V CB -0.412 31.275 31.823 -0.227 0.000 0.695 41 V HN 0.221 nan 8.190 nan 0.000 0.463 42 E N -0.638 119.470 120.200 -0.155 0.000 2.501 42 E HA 0.072 4.421 4.350 -0.002 0.000 0.201 42 E C 0.078 176.624 176.600 -0.090 0.000 1.016 42 E CA 0.143 56.470 56.400 -0.121 0.000 0.920 42 E CB 0.301 29.929 29.700 -0.121 0.000 1.023 42 E HN 0.470 nan 8.360 nan 0.000 0.474 43 D N 1.923 122.279 120.400 -0.073 0.000 2.686 43 D HA -0.193 4.445 4.640 -0.002 0.000 0.235 43 D C -0.905 175.386 176.300 -0.015 0.000 1.160 43 D CA 1.179 55.161 54.000 -0.030 0.000 0.645 43 D CB -0.772 40.007 40.800 -0.034 0.000 1.039 43 D HN 0.159 nan 8.370 nan 0.000 0.423 44 K N -0.278 120.108 120.400 -0.022 0.000 2.433 44 K HA 0.746 5.065 4.320 -0.002 0.000 0.252 44 K C -0.802 175.835 176.600 0.062 0.000 1.015 44 K CA -1.021 55.258 56.287 -0.013 0.000 0.860 44 K CB 1.740 34.183 32.500 -0.095 0.000 1.359 44 K HN 0.036 nan 8.250 nan 0.000 0.452 45 F N 1.268 121.159 119.950 -0.098 0.000 2.722 45 F HA 0.345 4.871 4.527 -0.001 0.000 0.336 45 F C -1.845 173.933 175.800 -0.036 0.000 1.216 45 F CA -0.599 57.355 58.000 -0.078 0.000 1.065 45 F CB 1.373 40.353 39.000 -0.033 0.000 1.325 45 F HN 0.373 nan 8.300 nan 0.000 0.524 46 N N 7.910 126.148 118.700 -0.771 0.000 2.443 46 N HA 0.324 5.063 4.740 -0.002 0.000 0.269 46 N C -2.314 172.789 175.510 -0.679 0.000 0.985 46 N CA -1.559 51.195 53.050 -0.493 0.000 0.921 46 N CB 2.294 40.711 38.487 -0.117 0.000 1.195 46 N HN 0.319 nan 8.380 nan 0.000 0.492 47 P HA -0.013 nan 4.420 nan 0.000 0.221 47 P C 0.295 177.521 177.300 -0.122 0.000 1.145 47 P CA 1.178 64.125 63.100 -0.256 0.000 0.795 47 P CB 0.451 32.135 31.700 -0.027 0.000 0.775 48 S N -1.820 113.824 115.700 -0.095 0.000 2.741 48 S HA 0.221 4.690 4.470 -0.002 0.000 0.247 48 S C 0.010 174.601 174.600 -0.014 0.000 1.050 48 S CA -0.640 57.537 58.200 -0.039 0.000 1.025 48 S CB -0.622 62.562 63.200 -0.027 0.000 0.897 48 S HN 0.031 nan 8.310 nan 0.000 0.508 49 F N 3.375 123.224 119.950 -0.168 0.000 2.595 49 F HA 0.317 4.843 4.527 -0.001 0.000 0.359 49 F C -0.344 175.409 175.800 -0.078 0.000 1.147 49 F CA -0.368 57.553 58.000 -0.131 0.000 1.341 49 F CB 0.307 39.207 39.000 -0.167 0.000 1.104 49 F HN 0.049 nan 8.300 nan 0.000 0.603 50 I N 5.265 125.180 120.570 -1.092 0.000 2.529 50 I HA 0.114 4.283 4.170 -0.002 0.000 0.284 50 I C -0.081 175.351 176.117 -1.142 0.000 1.088 50 I CA -0.488 60.283 61.300 -0.880 0.000 1.062 50 I CB 1.032 38.801 38.000 -0.386 0.000 1.218 50 I HN 0.534 nan 8.210 nan 0.000 0.442 51 T N 4.111 118.079 114.554 -0.976 0.000 2.802 51 T HA 0.220 4.569 4.350 -0.002 0.000 0.305 51 T C 0.637 175.194 174.700 -0.239 0.000 1.053 51 T CA 0.002 61.819 62.100 -0.472 0.000 1.058 51 T CB 0.482 69.267 68.868 -0.137 0.000 0.988 51 T HN 0.527 nan 8.240 nan 0.000 0.539 52 T N 2.938 117.424 114.554 -0.113 0.000 2.771 52 T HA 0.314 4.663 4.350 -0.002 0.000 0.291 52 T C 0.412 175.069 174.700 -0.071 0.000 0.954 52 T CA -0.664 61.384 62.100 -0.087 0.000 1.045 52 T CB 0.269 69.099 68.868 -0.063 0.000 0.917 52 T HN 0.295 nan 8.240 nan 0.000 0.484 53 I N 4.068 124.600 120.570 -0.063 0.000 2.483 53 I HA 0.308 4.477 4.170 -0.002 0.000 0.291 53 I C 1.361 177.453 176.117 -0.042 0.000 1.112 53 I CA 0.820 62.094 61.300 -0.043 0.000 1.350 53 I CB -0.301 37.678 38.000 -0.036 0.000 1.419 53 I HN 1.064 nan 8.210 nan 0.000 0.523 54 G N 7.394 116.169 108.800 -0.042 0.000 4.220 54 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.197 54 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.197 54 G C 0.139 174.981 174.900 -0.097 0.000 1.518 54 G CA -0.636 44.432 45.100 -0.052 0.000 0.955 54 G HN 0.375 nan 8.290 nan 0.000 0.353 55 I N 2.974 123.454 120.570 -0.149 0.000 2.301 55 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 55 I C 0.047 176.001 176.117 -0.272 0.000 1.046 55 I CA -0.349 60.778 61.300 -0.287 0.000 1.282 55 I CB 1.360 39.175 38.000 -0.307 0.000 1.409 55 I HN 0.150 nan 8.210 nan 0.000 0.484 56 D N 6.149 126.352 120.400 -0.329 0.000 2.350 56 D HA 0.075 4.714 4.640 -0.002 0.000 0.213 56 D C -0.128 176.002 176.300 -0.284 0.000 1.031 56 D CA 0.724 54.628 54.000 -0.160 0.000 0.861 56 D CB 0.419 41.300 40.800 0.134 0.000 0.926 56 D HN 0.379 nan 8.370 nan 0.000 0.520 57 F N -0.571 119.056 119.950 -0.538 0.000 2.643 57 F HA 0.623 5.149 4.527 -0.001 0.000 0.314 57 F C -0.806 174.782 175.800 -0.353 0.000 1.096 57 F CA -1.347 56.278 58.000 -0.626 0.000 0.953 57 F CB 1.326 39.496 39.000 -1.383 0.000 1.345 57 F HN -0.493 nan 8.300 nan 0.000 0.468 58 K N 1.451 121.899 120.400 0.079 0.000 2.400 58 K HA 0.752 5.071 4.320 -0.002 0.000 0.246 58 K C -1.827 174.827 176.600 0.090 0.000 0.995 58 K CA -0.962 55.353 56.287 0.045 0.000 0.840 58 K CB 2.879 35.365 32.500 -0.024 0.000 1.293 58 K HN 0.542 nan 8.250 nan 0.000 0.445 59 I N 1.463 122.055 120.570 0.037 0.000 2.569 59 I HA 0.373 4.542 4.170 -0.002 0.000 0.296 59 I C -0.846 175.232 176.117 -0.064 0.000 1.028 59 I CA -0.331 60.969 61.300 0.001 0.000 1.082 59 I CB 1.887 39.899 38.000 0.020 0.000 1.264 59 I HN 0.446 nan 8.210 nan 0.000 0.429 60 K N 3.051 123.403 120.400 -0.080 0.000 2.565 60 K HA 0.571 4.890 4.320 -0.002 0.000 0.251 60 K C -1.477 175.064 176.600 -0.098 0.000 0.956 60 K CA -0.408 55.792 56.287 -0.146 0.000 0.809 60 K CB 1.527 33.839 32.500 -0.312 0.000 1.267 60 K HN 0.631 nan 8.250 nan 0.000 0.438 61 T N 3.326 117.828 114.554 -0.087 0.000 2.767 61 T HA 0.416 4.764 4.350 -0.002 0.000 0.288 61 T C -0.325 174.348 174.700 -0.046 0.000 0.963 61 T CA -0.597 61.471 62.100 -0.053 0.000 1.019 61 T CB 0.801 69.648 68.868 -0.034 0.000 0.923 61 T HN 0.410 nan 8.240 nan 0.000 0.468 62 V N 0.148 120.036 119.914 -0.042 0.000 3.126 62 V HA 0.690 4.808 4.120 -0.002 0.000 0.314 62 V C -0.923 175.198 176.094 0.045 0.000 1.138 62 V CA -1.236 61.061 62.300 -0.005 0.000 1.034 62 V CB 2.255 33.957 31.823 -0.201 0.000 1.075 62 V HN 0.605 nan 8.190 nan 0.000 0.442 63 D N 1.814 122.309 120.400 0.158 0.000 2.329 63 D HA 0.580 5.219 4.640 -0.002 0.000 0.232 63 D C -1.059 175.358 176.300 0.195 0.000 1.088 63 D CA 0.201 54.288 54.000 0.145 0.000 0.835 63 D CB 1.901 42.782 40.800 0.136 0.000 1.078 63 D HN 0.411 nan 8.370 nan 0.000 0.495 64 I N 2.499 123.139 120.570 0.116 0.000 2.437 64 I HA 0.122 4.291 4.170 -0.002 0.000 0.279 64 I C 0.082 176.248 176.117 0.082 0.000 1.028 64 I CA -0.487 60.884 61.300 0.118 0.000 1.142 64 I CB 0.644 38.686 38.000 0.070 0.000 1.266 64 I HN 0.278 nan 8.210 nan 0.000 0.461 65 N N 4.851 123.602 118.700 0.084 0.000 2.815 65 N HA -0.146 4.593 4.740 -0.002 0.000 0.248 65 N C 0.953 176.491 175.510 0.048 0.000 1.110 65 N CA 1.119 54.203 53.050 0.057 0.000 0.699 65 N CB -0.888 37.626 38.487 0.045 0.000 1.040 65 N HN 1.113 nan 8.380 nan 0.000 0.555 66 G N -0.652 108.181 108.800 0.055 0.000 2.155 66 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.257 66 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.257 66 G C -0.083 174.840 174.900 0.038 0.000 0.983 66 G CA 1.071 46.197 45.100 0.043 0.000 0.676 66 G HN 0.810 nan 8.290 nan 0.000 0.528 67 K N -0.541 119.883 120.400 0.041 0.000 2.318 67 K HA 0.719 5.037 4.320 -0.002 0.000 0.249 67 K C -0.479 176.140 176.600 0.031 0.000 0.942 67 K CA -1.309 54.997 56.287 0.030 0.000 0.808 67 K CB 1.842 34.357 32.500 0.025 0.000 1.189 67 K HN -0.121 nan 8.250 nan 0.000 0.428 68 K N 1.990 122.403 120.400 0.021 0.000 2.349 68 K HA 0.214 4.533 4.320 -0.002 0.000 0.288 68 K C -0.603 176.001 176.600 0.007 0.000 1.058 68 K CA -0.433 55.863 56.287 0.015 0.000 0.953 68 K CB 1.119 33.624 32.500 0.009 0.000 0.997 68 K HN 0.442 nan 8.250 nan 0.000 0.477 69 V N 3.620 123.534 119.914 -0.000 0.000 2.487 69 V HA 0.240 4.358 4.120 -0.002 0.000 0.298 69 V C 0.073 176.154 176.094 -0.021 0.000 1.028 69 V CA -0.973 61.321 62.300 -0.010 0.000 0.860 69 V CB 1.882 33.697 31.823 -0.014 0.000 0.991 69 V HN 0.569 nan 8.190 nan 0.000 0.427 70 K N 5.248 125.637 120.400 -0.018 0.000 2.248 70 K HA 0.567 4.886 4.320 -0.002 0.000 0.281 70 K C -1.002 175.587 176.600 -0.019 0.000 1.054 70 K CA -0.476 55.798 56.287 -0.023 0.000 0.903 70 K CB 0.641 33.128 32.500 -0.022 0.000 1.077 70 K HN 0.606 nan 8.250 nan 0.000 0.474 71 L N 4.509 125.724 121.223 -0.014 0.000 2.264 71 L HA 0.270 4.609 4.340 -0.002 0.000 0.289 71 L C 0.110 176.986 176.870 0.009 0.000 1.044 71 L CA -0.473 54.374 54.840 0.013 0.000 0.807 71 L CB 1.380 43.467 42.059 0.046 0.000 1.192 71 L HN 0.616 nan 8.230 nan 0.000 0.425 72 Q N 4.805 124.614 119.800 0.015 0.000 2.430 72 Q HA 0.434 4.773 4.340 -0.002 0.000 0.245 72 Q C -0.979 175.082 176.000 0.102 0.000 1.021 72 Q CA -0.486 55.297 55.803 -0.033 0.000 0.867 72 Q CB 0.845 29.519 28.738 -0.107 0.000 1.210 72 Q HN 0.599 nan 8.270 nan 0.000 0.487 73 I N 3.877 124.496 120.570 0.083 0.000 2.304 73 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 73 I C -0.715 175.500 176.117 0.163 0.000 1.018 73 I CA -0.612 60.793 61.300 0.174 0.000 1.260 73 I CB 0.461 38.535 38.000 0.124 0.000 1.390 73 I HN 0.486 nan 8.210 nan 0.000 0.475 74 W N 5.070 126.434 121.300 0.106 0.000 2.438 74 W HA 0.459 5.118 4.660 -0.002 0.000 0.324 74 W C -0.213 176.388 176.519 0.136 0.000 1.119 74 W CA -0.182 57.242 57.345 0.131 0.000 1.221 74 W CB 1.001 30.465 29.460 0.006 0.000 1.253 74 W HN 0.351 nan 8.180 nan 0.000 0.555 75 D N 1.256 121.872 120.400 0.360 0.000 2.613 75 D HA 0.261 4.900 4.640 -0.002 0.000 0.230 75 D C -0.939 175.507 176.300 0.244 0.000 1.365 75 D CA -0.248 53.912 54.000 0.268 0.000 0.976 75 D CB 1.229 42.145 40.800 0.193 0.000 1.415 75 D HN 0.067 nan 8.370 nan 0.000 0.589 76 T N 1.843 116.539 114.554 0.235 0.000 2.922 76 T HA 0.707 5.056 4.350 -0.002 0.000 0.285 76 T C 0.237 174.984 174.700 0.077 0.000 1.005 76 T CA -0.348 61.837 62.100 0.142 0.000 1.061 76 T CB 1.302 70.190 68.868 0.033 0.000 1.007 76 T HN 0.503 nan 8.240 nan 0.000 0.502 77 A N 1.717 124.566 122.820 0.050 0.000 2.332 77 A HA 0.622 4.941 4.320 -0.002 0.000 0.258 77 A C 1.661 179.267 177.584 0.036 0.000 1.087 77 A CA -0.060 51.995 52.037 0.031 0.000 0.802 77 A CB -0.223 18.782 19.000 0.010 0.000 1.042 77 A HN 0.934 nan 8.150 nan 0.000 0.489 78 G N -0.291 108.532 108.800 0.039 0.000 2.545 78 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.217 78 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.217 78 G C 0.980 175.917 174.900 0.062 0.000 1.218 78 G CA 1.163 46.298 45.100 0.058 0.000 0.787 78 G HN 0.807 nan 8.290 nan 0.000 0.571 79 Q N 0.324 120.150 119.800 0.042 0.000 2.387 79 Q HA 0.109 4.448 4.340 -0.002 0.000 0.211 79 Q C 0.816 176.842 176.000 0.043 0.000 0.952 79 Q CA 0.165 55.993 55.803 0.042 0.000 0.957 79 Q CB 0.251 29.003 28.738 0.023 0.000 1.002 79 Q HN 0.599 nan 8.270 nan 0.000 0.502 80 E N 0.379 120.605 120.200 0.044 0.000 2.624 80 E HA 0.014 4.363 4.350 -0.002 0.000 0.210 80 E C 1.180 177.798 176.600 0.029 0.000 0.997 80 E CA -0.184 56.237 56.400 0.035 0.000 0.999 80 E CB 0.458 30.167 29.700 0.015 0.000 1.040 80 E HN 0.316 nan 8.360 nan 0.000 0.469 81 R N 0.174 120.720 120.500 0.076 0.000 2.193 81 R HA -0.127 4.212 4.340 -0.002 0.000 0.229 81 R C 1.732 178.100 176.300 0.114 0.000 1.110 81 R CA 0.961 57.126 56.100 0.108 0.000 0.988 81 R CB -0.529 29.878 30.300 0.178 0.000 0.871 81 R HN 0.081 nan 8.270 nan 0.000 0.458 82 F N 2.302 122.239 119.950 -0.022 0.000 2.216 82 F HA -0.013 4.513 4.527 -0.002 0.000 0.300 82 F C 2.117 177.869 175.800 -0.080 0.000 1.085 82 F CA 1.241 59.222 58.000 -0.032 0.000 1.326 82 F CB 0.036 39.021 39.000 -0.026 0.000 1.027 82 F HN -0.100 nan 8.300 nan 0.000 0.497 83 R N -0.765 119.698 120.500 -0.061 0.000 2.152 83 R HA -0.122 4.216 4.340 -0.002 0.000 0.232 83 R C 1.883 177.888 176.300 -0.492 0.000 1.117 83 R CA 1.666 57.603 56.100 -0.272 0.000 0.981 83 R CB -1.016 29.062 30.300 -0.370 0.000 0.870 83 R HN 0.386 nan 8.270 nan 0.000 0.451 84 T N -1.099 113.212 114.554 -0.404 0.000 3.284 84 T HA 0.081 4.429 4.350 -0.002 0.000 0.252 84 T C 1.423 176.199 174.700 0.126 0.000 1.144 84 T CA 0.221 62.210 62.100 -0.185 0.000 1.021 84 T CB -0.397 68.486 68.868 0.026 0.000 0.984 84 T HN 0.431 nan 8.240 nan 0.000 0.545 85 I N -1.315 119.166 120.570 -0.148 0.000 4.147 85 I HA 0.353 4.522 4.170 -0.002 0.000 0.329 85 I C 0.214 175.933 176.117 -0.663 0.000 1.424 85 I CA -0.857 60.233 61.300 -0.349 0.000 1.127 85 I CB 0.147 37.904 38.000 -0.405 0.000 1.128 85 I HN 0.103 nan 8.210 nan 0.000 0.417 86 T N -2.504 111.850 114.554 -0.333 0.000 2.943 86 T HA 0.364 4.713 4.350 -0.002 0.000 0.284 86 T C 0.888 175.629 174.700 0.068 0.000 1.015 86 T CA -0.195 61.787 62.100 -0.197 0.000 1.042 86 T CB 1.930 70.749 68.868 -0.082 0.000 1.055 86 T HN 0.072 nan 8.240 nan 0.000 0.500 87 T N 1.345 116.008 114.554 0.181 0.000 2.904 87 T HA 0.050 4.399 4.350 -0.002 0.000 0.267 87 T C 2.373 177.188 174.700 0.191 0.000 1.059 87 T CA 1.038 63.293 62.100 0.259 0.000 1.137 87 T CB -0.624 68.360 68.868 0.193 0.000 0.879 87 T HN 0.815 nan 8.240 nan 0.000 0.467 88 A N 0.618 123.514 122.820 0.127 0.000 1.933 88 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 88 A C 2.052 179.662 177.584 0.042 0.000 1.175 88 A CA 1.264 53.345 52.037 0.075 0.000 0.628 88 A CB -0.946 18.095 19.000 0.069 0.000 0.814 88 A HN 0.545 nan 8.150 nan 0.000 0.444 89 Y N -0.933 119.310 120.300 -0.096 0.000 2.274 89 Y HA -0.183 4.366 4.550 -0.002 0.000 0.290 89 Y C 1.547 177.175 175.900 -0.453 0.000 1.145 89 Y CA 1.421 59.343 58.100 -0.297 0.000 1.203 89 Y CB -0.285 37.958 38.460 -0.362 0.000 0.984 89 Y HN 0.431 nan 8.280 nan 0.000 0.533 90 Y N -0.151 120.058 120.300 -0.153 0.000 2.466 90 Y HA 0.207 4.756 4.550 -0.002 0.000 0.272 90 Y C 0.818 176.585 175.900 -0.222 0.000 1.169 90 Y CA -0.268 57.698 58.100 -0.223 0.000 1.285 90 Y CB -0.200 38.218 38.460 -0.071 0.000 1.078 90 Y HN -0.292 nan 8.280 nan 0.000 0.523 91 R N 0.689 121.138 120.500 -0.085 0.000 2.502 91 R HA 0.107 4.446 4.340 -0.002 0.000 0.292 91 R C 1.287 177.486 176.300 -0.167 0.000 0.998 91 R CA 1.164 57.209 56.100 -0.092 0.000 1.056 91 R CB -0.219 30.034 30.300 -0.080 0.000 0.939 91 R HN 0.590 nan 8.270 nan 0.000 0.411 92 G N 1.375 110.110 108.800 -0.109 0.000 2.205 92 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.261 92 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.261 92 G C 0.378 175.202 174.900 -0.126 0.000 0.980 92 G CA 0.165 45.196 45.100 -0.115 0.000 0.632 92 G HN 0.858 nan 8.290 nan 0.000 0.533 96 I N 2.493 123.086 120.570 0.039 0.000 2.500 96 I HA 0.374 4.543 4.170 -0.002 0.000 0.286 96 I C -0.455 175.691 176.117 0.048 0.000 1.063 96 I CA -0.687 60.650 61.300 0.062 0.000 1.062 96 I CB 2.127 40.194 38.000 0.111 0.000 1.223 96 I HN 0.286 nan 8.210 nan 0.000 0.435 97 I N 6.678 127.260 120.570 0.020 0.000 2.321 97 I HA 0.291 4.460 4.170 -0.002 0.000 0.291 97 I C -0.736 175.386 176.117 0.009 0.000 0.998 97 I CA -0.730 60.559 61.300 -0.018 0.000 1.227 97 I CB 1.216 39.151 38.000 -0.108 0.000 1.368 97 I HN 0.269 nan 8.210 nan 0.000 0.466 98 L N 8.022 129.278 121.223 0.055 0.000 2.264 98 L HA 0.452 4.790 4.340 -0.002 0.000 0.289 98 L C -0.132 176.794 176.870 0.092 0.000 1.044 98 L CA -0.269 54.617 54.840 0.075 0.000 0.807 98 L CB 1.392 43.564 42.059 0.188 0.000 1.192 98 L HN 0.261 nan 8.230 nan 0.000 0.425 99 V N 3.875 123.812 119.914 0.037 0.000 2.628 99 V HA 0.616 4.735 4.120 -0.002 0.000 0.306 99 V C -0.655 175.548 176.094 0.182 0.000 1.045 99 V CA -0.821 61.512 62.300 0.055 0.000 0.905 99 V CB 1.498 33.309 31.823 -0.020 0.000 0.997 99 V HN 0.665 nan 8.190 nan 0.000 0.436 100 Y N 0.207 120.591 120.300 0.139 0.000 2.638 100 Y HA 0.807 5.356 4.550 -0.002 0.000 0.339 100 Y C -0.903 175.090 175.900 0.155 0.000 1.084 100 Y CA -1.529 56.684 58.100 0.188 0.000 1.068 100 Y CB 1.498 40.144 38.460 0.310 0.000 1.294 100 Y HN 0.522 nan 8.280 nan 0.000 0.480 101 D N 2.008 122.596 120.400 0.313 0.000 2.280 101 D HA 0.182 4.821 4.640 -0.002 0.000 0.236 101 D C 0.931 177.385 176.300 0.257 0.000 1.082 101 D CA -0.601 53.502 54.000 0.173 0.000 0.834 101 D CB 1.268 42.170 40.800 0.169 0.000 1.100 101 D HN 0.799 nan 8.370 nan 0.000 0.486 102 I N 1.415 122.058 120.570 0.122 0.000 2.916 102 I HA -0.094 4.075 4.170 -0.002 0.000 0.267 102 I C 1.276 177.457 176.117 0.105 0.000 1.263 102 I CA 1.105 62.498 61.300 0.155 0.000 1.471 102 I CB -0.386 37.653 38.000 0.065 0.000 1.089 102 I HN 0.291 nan 8.210 nan 0.000 0.468 103 T N -3.415 111.198 114.554 0.098 0.000 3.086 103 T HA 0.124 4.473 4.350 -0.002 0.000 0.250 103 T C 0.464 175.219 174.700 0.092 0.000 1.074 103 T CA -0.223 61.923 62.100 0.076 0.000 0.988 103 T CB -0.166 68.740 68.868 0.062 0.000 0.988 103 T HN 0.350 nan 8.240 nan 0.000 0.530 104 D N 1.178 121.657 120.400 0.133 0.000 2.408 104 D HA 0.231 4.870 4.640 -0.002 0.000 0.261 104 D C 0.879 177.282 176.300 0.172 0.000 1.190 104 D CA -0.237 53.847 54.000 0.140 0.000 0.910 104 D CB 1.779 42.670 40.800 0.151 0.000 1.097 104 D HN 0.153 nan 8.370 nan 0.000 0.522 105 E N 3.282 123.562 120.200 0.133 0.000 2.114 105 E HA -0.258 4.090 4.350 -0.002 0.000 0.199 105 E C 1.755 178.466 176.600 0.185 0.000 1.008 105 E CA 1.574 58.064 56.400 0.150 0.000 0.810 105 E CB 0.075 29.836 29.700 0.102 0.000 0.739 105 E HN 0.462 nan 8.360 nan 0.000 0.456 106 R N -0.491 120.096 120.500 0.145 0.000 2.091 106 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 106 R C 2.337 178.734 176.300 0.161 0.000 1.136 106 R CA 2.112 58.288 56.100 0.126 0.000 0.959 106 R CB -0.642 29.720 30.300 0.103 0.000 0.856 106 R HN 0.466 nan 8.270 nan 0.000 0.437 107 T N -1.821 112.864 114.554 0.219 0.000 2.915 107 T HA -0.150 4.199 4.350 -0.002 0.000 0.269 107 T C 1.617 176.501 174.700 0.307 0.000 1.071 107 T CA 0.969 63.239 62.100 0.284 0.000 1.132 107 T CB -0.384 68.674 68.868 0.317 0.000 0.878 107 T HN 0.290 nan 8.240 nan 0.000 0.479 108 F N 2.468 122.454 119.950 0.060 0.000 2.128 108 F HA 0.079 4.605 4.527 -0.002 0.000 0.295 108 F C 2.434 178.155 175.800 -0.132 0.000 1.100 108 F CA 1.381 59.248 58.000 -0.222 0.000 1.260 108 F CB -0.841 37.941 39.000 -0.363 0.000 1.009 108 F HN 0.101 nan 8.300 nan 0.000 0.476 109 T N 0.917 115.419 114.554 -0.087 0.000 2.759 109 T HA -0.190 4.158 4.350 -0.002 0.000 0.269 109 T C 1.596 176.211 174.700 -0.142 0.000 1.042 109 T CA 1.590 63.586 62.100 -0.174 0.000 1.140 109 T CB -0.390 68.461 68.868 -0.029 0.000 0.864 109 T HN 0.226 nan 8.240 nan 0.000 0.455 110 N N 1.107 119.795 118.700 -0.021 0.000 2.520 110 N HA 0.038 4.777 4.740 -0.002 0.000 0.185 110 N C 1.603 177.166 175.510 0.088 0.000 1.068 110 N CA 0.257 53.311 53.050 0.007 0.000 0.911 110 N CB -0.283 38.253 38.487 0.082 0.000 0.961 110 N HN 0.306 nan 8.380 nan 0.000 0.446 111 I N 1.518 122.136 120.570 0.080 0.000 2.264 111 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 111 I C 1.962 178.156 176.117 0.129 0.000 1.111 111 I CA 1.187 62.590 61.300 0.172 0.000 1.382 111 I CB -0.585 37.390 38.000 -0.042 0.000 1.060 111 I HN 0.163 nan 8.210 nan 0.000 0.418 112 K N -0.120 120.259 120.400 -0.036 0.000 2.103 112 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 112 K C 2.117 178.765 176.600 0.079 0.000 1.048 112 K CA 1.012 57.298 56.287 -0.000 0.000 0.930 112 K CB -0.070 32.377 32.500 -0.089 0.000 0.716 112 K HN 0.288 nan 8.250 nan 0.000 0.444 113 Q N -0.247 119.545 119.800 -0.014 0.000 2.079 113 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 113 Q C 1.831 177.801 176.000 -0.050 0.000 0.974 113 Q CA 1.476 57.221 55.803 -0.097 0.000 0.840 113 Q CB -0.209 28.372 28.738 -0.261 0.000 0.898 113 Q HN 0.420 nan 8.270 nan 0.000 0.430 114 W N -0.265 121.089 121.300 0.090 0.000 2.338 114 W HA -0.222 4.436 4.660 -0.003 0.000 0.304 114 W C 2.063 178.658 176.519 0.126 0.000 1.212 114 W CA 0.666 58.079 57.345 0.113 0.000 1.264 114 W CB -0.581 28.962 29.460 0.138 0.000 1.142 114 W HN 0.155 nan 8.180 nan 0.000 0.512 115 F N 1.686 121.775 119.950 0.232 0.000 2.126 115 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 115 F C 2.455 178.291 175.800 0.059 0.000 1.096 115 F CA 2.256 60.329 58.000 0.121 0.000 1.255 115 F CB -0.625 38.413 39.000 0.063 0.000 0.997 115 F HN -0.249 nan 8.300 nan 0.000 0.479 116 K N -0.566 119.896 120.400 0.103 0.000 2.002 116 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 116 K C 1.988 178.537 176.600 -0.085 0.000 1.048 116 K CA 2.049 58.316 56.287 -0.034 0.000 0.930 116 K CB -0.484 32.025 32.500 0.016 0.000 0.714 116 K HN 0.244 nan 8.250 nan 0.000 0.438 117 T N 0.829 115.383 114.554 0.000 0.000 2.720 117 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 117 T C 1.875 176.551 174.700 -0.040 0.000 1.037 117 T CA 1.522 63.661 62.100 0.066 0.000 1.144 117 T CB -0.192 68.749 68.868 0.122 0.000 0.864 117 T HN 0.015 nan 8.240 nan 0.000 0.444 118 V N 2.420 122.268 119.914 -0.110 0.000 2.295 118 V HA -0.161 3.958 4.120 -0.002 0.000 0.246 118 V C 2.463 178.322 176.094 -0.392 0.000 1.049 118 V CA 1.444 63.540 62.300 -0.340 0.000 1.024 118 V CB -0.537 31.216 31.823 -0.118 0.000 0.648 118 V HN 0.497 nan 8.190 nan 0.000 0.447 119 N N -0.111 118.349 118.700 -0.401 0.000 2.309 119 N HA -0.144 4.594 4.740 -0.002 0.000 0.182 119 N C 1.771 177.106 175.510 -0.291 0.000 1.018 119 N CA 1.223 54.038 53.050 -0.392 0.000 0.876 119 N CB -0.010 38.166 38.487 -0.519 0.000 0.972 119 N HN 0.628 nan 8.380 nan 0.000 0.434 120 E N -0.938 119.091 120.200 -0.284 0.000 2.340 120 E HA -0.018 4.331 4.350 -0.002 0.000 0.194 120 E C 0.654 176.991 176.600 -0.438 0.000 0.996 120 E CA 0.432 56.635 56.400 -0.328 0.000 0.869 120 E CB 0.182 29.673 29.700 -0.347 0.000 0.835 120 E HN 0.491 nan 8.360 nan 0.000 0.493 121 H N -0.822 118.070 119.070 -0.297 0.000 2.827 121 H HA 0.338 4.893 4.556 -0.002 0.000 0.269 121 H C 0.093 175.249 175.328 -0.286 0.000 1.031 121 H CA 0.159 56.047 56.048 -0.267 0.000 1.202 121 H CB 1.018 30.626 29.762 -0.257 0.000 1.511 121 H HN 0.016 nan 8.280 nan 0.000 0.517 122 A N 0.948 123.598 122.820 -0.283 0.000 2.309 122 A HA 0.346 4.665 4.320 -0.002 0.000 0.317 122 A C -0.179 177.342 177.584 -0.105 0.000 1.134 122 A CA -0.984 50.955 52.037 -0.164 0.000 0.866 122 A CB 0.745 19.613 19.000 -0.221 0.000 1.329 122 A HN 0.422 nan 8.150 nan 0.000 0.477 123 N N 0.816 119.484 118.700 -0.054 0.000 2.508 123 N HA -0.019 4.720 4.740 -0.002 0.000 0.264 123 N C -0.326 175.146 175.510 -0.063 0.000 1.216 123 N CA 0.238 53.257 53.050 -0.051 0.000 0.943 123 N CB 0.885 39.353 38.487 -0.031 0.000 1.113 123 N HN 0.736 nan 8.380 nan 0.000 0.447 124 D N 0.039 120.403 120.400 -0.060 0.000 2.371 124 D HA -0.180 4.459 4.640 -0.002 0.000 0.221 124 D C 0.834 177.114 176.300 -0.035 0.000 0.986 124 D CA 0.671 54.637 54.000 -0.057 0.000 0.899 124 D CB -0.092 40.678 40.800 -0.051 0.000 0.902 124 D HN 0.869 nan 8.370 nan 0.000 0.530 125 E N 0.669 120.853 120.200 -0.027 0.000 2.385 125 E HA 0.173 4.522 4.350 -0.002 0.000 0.194 125 E C 0.825 177.420 176.600 -0.009 0.000 1.013 125 E CA -0.237 56.154 56.400 -0.015 0.000 0.866 125 E CB 0.079 29.771 29.700 -0.014 0.000 0.832 125 E HN 0.188 nan 8.360 nan 0.000 0.500 126 A N 1.747 124.559 122.820 -0.013 0.000 2.498 126 A HA 0.065 4.384 4.320 -0.002 0.000 0.239 126 A C -0.028 177.562 177.584 0.011 0.000 1.068 126 A CA -0.170 51.866 52.037 -0.002 0.000 0.766 126 A CB 0.475 19.474 19.000 -0.000 0.000 1.003 126 A HN 0.225 nan 8.150 nan 0.000 0.497 127 Q N 1.223 121.034 119.800 0.020 0.000 2.274 127 Q HA 0.574 4.912 4.340 -0.002 0.000 0.256 127 Q C -1.287 174.740 176.000 0.046 0.000 0.927 127 Q CA -0.059 55.763 55.803 0.033 0.000 0.939 127 Q CB 0.852 29.605 28.738 0.025 0.000 1.201 127 Q HN 0.558 nan 8.270 nan 0.000 0.426 128 L N 3.732 125.000 121.223 0.076 0.000 2.352 128 L HA 0.703 5.042 4.340 -0.002 0.000 0.269 128 L C -1.068 175.858 176.870 0.093 0.000 1.034 128 L CA -0.719 54.183 54.840 0.104 0.000 0.806 128 L CB 1.674 43.846 42.059 0.188 0.000 1.244 128 L HN 0.770 nan 8.230 nan 0.000 0.447 129 L N 1.893 123.168 121.223 0.086 0.000 2.513 129 L HA 0.610 4.948 4.340 -0.002 0.000 0.261 129 L C -1.886 175.041 176.870 0.095 0.000 0.945 129 L CA -0.458 54.419 54.840 0.063 0.000 0.848 129 L CB 1.847 43.893 42.059 -0.022 0.000 1.334 129 L HN 0.424 nan 8.230 nan 0.000 0.407 130 L N 5.287 126.608 121.223 0.164 0.000 2.295 130 L HA 0.822 5.161 4.340 -0.002 0.000 0.285 130 L C -1.223 175.767 176.870 0.199 0.000 1.035 130 L CA -0.178 54.825 54.840 0.272 0.000 0.806 130 L CB 1.700 44.020 42.059 0.435 0.000 1.214 130 L HN 0.459 nan 8.230 nan 0.000 0.426 131 V N 4.300 124.276 119.914 0.103 0.000 2.531 131 V HA 0.651 4.770 4.120 -0.002 0.000 0.301 131 V C 0.373 176.273 176.094 -0.324 0.000 1.034 131 V CA -0.480 61.730 62.300 -0.151 0.000 0.865 131 V CB 1.594 33.300 31.823 -0.196 0.000 0.995 131 V HN 0.899 nan 8.190 nan 0.000 0.424 132 G N 2.771 111.269 108.800 -0.502 0.000 2.428 132 G HA2 0.444 4.403 3.960 -0.002 0.000 0.320 132 G HA3 0.444 4.403 3.960 -0.002 0.000 0.320 132 G C -0.478 174.136 174.900 -0.476 0.000 1.098 132 G CA -0.321 44.205 45.100 -0.958 0.000 0.984 132 G HN 0.613 nan 8.290 nan 0.000 0.444 133 N N 1.175 119.645 118.700 -0.384 0.000 2.476 133 N HA 0.350 5.089 4.740 -0.002 0.000 0.276 133 N C 0.462 175.906 175.510 -0.109 0.000 1.204 133 N CA -0.555 52.383 53.050 -0.187 0.000 0.974 133 N CB 0.599 39.019 38.487 -0.111 0.000 1.204 133 N HN 0.496 nan 8.380 nan 0.000 0.543 134 K N -0.889 119.468 120.400 -0.072 0.000 3.200 134 K HA -0.143 4.176 4.320 -0.002 0.000 0.272 134 K C 0.225 176.797 176.600 -0.046 0.000 1.150 134 K CA 0.733 56.995 56.287 -0.042 0.000 0.801 134 K CB -2.325 30.177 32.500 0.004 0.000 1.269 134 K HN 0.644 nan 8.250 nan 0.000 0.500 135 S N -0.163 115.496 115.700 -0.069 0.000 2.555 135 S HA -0.102 4.367 4.470 -0.002 0.000 0.230 135 S C 0.837 175.410 174.600 -0.045 0.000 0.978 135 S CA 0.699 58.866 58.200 -0.054 0.000 0.934 135 S CB -0.284 62.874 63.200 -0.068 0.000 0.766 135 S HN 0.492 nan 8.310 nan 0.000 0.533 139 T N -0.214 114.350 114.554 0.017 0.000 3.317 139 T HA 0.145 4.494 4.350 -0.002 0.000 0.250 139 T C 0.958 175.672 174.700 0.023 0.000 1.106 139 T CA -0.246 61.867 62.100 0.022 0.000 0.986 139 T CB 0.082 68.967 68.868 0.028 0.000 1.010 139 T HN 0.017 nan 8.240 nan 0.000 0.560 140 R N 1.611 122.122 120.500 0.018 0.000 2.638 140 R HA 0.144 4.483 4.340 -0.002 0.000 0.268 140 R C 0.835 177.142 176.300 0.012 0.000 1.006 140 R CA 0.640 56.751 56.100 0.018 0.000 1.088 140 R CB 0.521 30.828 30.300 0.011 0.000 0.950 140 R HN 0.296 nan 8.270 nan 0.000 0.419 141 V N 1.086 121.006 119.914 0.010 0.000 3.411 141 V HA 0.241 4.359 4.120 -0.002 0.000 0.287 141 V C -0.176 175.891 176.094 -0.046 0.000 1.543 141 V CA -0.327 61.971 62.300 -0.004 0.000 1.028 141 V CB 0.882 32.714 31.823 0.014 0.000 0.840 141 V HN 0.314 nan 8.190 nan 0.000 0.435 142 V N 3.164 123.036 119.914 -0.070 0.000 2.357 142 V HA 0.548 4.666 4.120 -0.002 0.000 0.284 142 V C 0.759 176.776 176.094 -0.130 0.000 1.018 142 V CA 0.349 62.523 62.300 -0.209 0.000 0.841 142 V CB 1.243 32.858 31.823 -0.347 0.000 0.991 142 V HN 0.636 nan 8.190 nan 0.000 0.437 143 T N 2.354 116.825 114.554 -0.138 0.000 2.828 143 T HA 0.478 4.827 4.350 -0.002 0.000 0.290 143 T C 1.406 176.082 174.700 -0.041 0.000 1.019 143 T CA 0.139 62.201 62.100 -0.064 0.000 1.031 143 T CB 1.606 70.442 68.868 -0.054 0.000 1.001 143 T HN 0.738 nan 8.240 nan 0.000 0.531 144 A N 0.974 123.815 122.820 0.035 0.000 1.933 144 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 144 A C 2.014 179.609 177.584 0.017 0.000 1.175 144 A CA 1.519 53.632 52.037 0.126 0.000 0.628 144 A CB -0.934 18.157 19.000 0.152 0.000 0.814 144 A HN 0.896 nan 8.150 nan 0.000 0.444 145 D N -0.388 119.998 120.400 -0.022 0.000 2.144 145 D HA -0.141 4.498 4.640 -0.002 0.000 0.199 145 D C 2.177 178.411 176.300 -0.111 0.000 0.984 145 D CA 1.343 55.311 54.000 -0.054 0.000 0.834 145 D CB -0.353 40.428 40.800 -0.032 0.000 0.955 145 D HN 0.621 nan 8.370 nan 0.000 0.465 146 Q N -0.021 119.699 119.800 -0.133 0.000 2.079 146 Q HA -0.054 4.284 4.340 -0.002 0.000 0.200 146 Q C 2.286 178.190 176.000 -0.161 0.000 0.974 146 Q CA 1.343 57.062 55.803 -0.139 0.000 0.840 146 Q CB -0.267 28.322 28.738 -0.249 0.000 0.898 146 Q HN 0.282 nan 8.270 nan 0.000 0.430 147 G N 1.039 109.634 108.800 -0.342 0.000 2.421 147 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 147 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 147 G C 1.060 175.327 174.900 -1.055 0.000 1.171 147 G CA 0.820 45.565 45.100 -0.592 0.000 0.775 147 G HN 0.321 nan 8.290 nan 0.000 0.543 148 E N 0.498 120.130 120.200 -0.948 0.000 2.118 148 E HA -0.084 4.264 4.350 -0.002 0.000 0.195 148 E C 2.884 179.328 176.600 -0.259 0.000 0.992 148 E CA 0.851 56.939 56.400 -0.520 0.000 0.804 148 E CB -0.184 29.423 29.700 -0.154 0.000 0.741 148 E HN 0.425 nan 8.360 nan 0.000 0.458 149 A N 0.942 123.648 122.820 -0.190 0.000 1.898 149 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 149 A C 2.134 179.653 177.584 -0.108 0.000 1.181 149 A CA 0.970 52.944 52.037 -0.106 0.000 0.620 149 A CB -0.443 18.518 19.000 -0.064 0.000 0.819 149 A HN 0.224 nan 8.150 nan 0.000 0.442 150 L N -0.211 120.946 121.223 -0.111 0.000 2.027 150 L HA 0.002 4.341 4.340 -0.002 0.000 0.206 150 L C 2.677 179.452 176.870 -0.159 0.000 1.074 150 L CA 2.115 56.870 54.840 -0.142 0.000 0.745 150 L CB -0.919 41.044 42.059 -0.159 0.000 0.898 150 L HN 0.337 nan 8.230 nan 0.000 0.433 151 A N -0.401 122.336 122.820 -0.138 0.000 1.892 151 A HA -0.319 4.000 4.320 -0.002 0.000 0.218 151 A C 2.478 180.023 177.584 -0.065 0.000 1.188 151 A CA 2.272 54.274 52.037 -0.058 0.000 0.631 151 A CB -0.722 18.299 19.000 0.035 0.000 0.822 151 A HN 0.522 nan 8.150 nan 0.000 0.447 152 K N -0.419 119.940 120.400 -0.069 0.000 2.026 152 K HA -0.223 4.096 4.320 -0.002 0.000 0.208 152 K C 2.135 178.691 176.600 -0.074 0.000 1.048 152 K CA 1.754 58.011 56.287 -0.050 0.000 0.929 152 K CB -0.216 32.258 32.500 -0.044 0.000 0.713 152 K HN 0.638 nan 8.250 nan 0.000 0.439 153 E N 0.456 120.594 120.200 -0.105 0.000 2.118 153 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 153 E C 1.834 178.328 176.600 -0.176 0.000 0.992 153 E CA 1.175 57.501 56.400 -0.124 0.000 0.804 153 E CB -0.000 29.616 29.700 -0.140 0.000 0.741 153 E HN 0.365 nan 8.360 nan 0.000 0.458 154 L N -0.817 120.251 121.223 -0.260 0.000 2.418 154 L HA 0.158 4.497 4.340 -0.002 0.000 0.218 154 L C 1.412 178.173 176.870 -0.181 0.000 1.125 154 L CA 0.426 55.002 54.840 -0.440 0.000 0.835 154 L CB 0.090 41.697 42.059 -0.753 0.000 0.953 154 L HN 0.404 nan 8.230 nan 0.000 0.454 155 G N 1.712 110.463 108.800 -0.081 0.000 2.171 155 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.238 155 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.238 155 G C 0.055 174.979 174.900 0.041 0.000 1.039 155 G CA 0.456 45.556 45.100 -0.000 0.000 0.759 155 G HN 0.452 nan 8.290 nan 0.000 0.501 156 I N -3.179 117.414 120.570 0.038 0.000 2.934 156 I HA 0.827 4.996 4.170 -0.002 0.000 0.306 156 I C -2.246 173.928 176.117 0.095 0.000 1.110 156 I CA -3.217 58.131 61.300 0.080 0.000 1.019 156 I CB 2.213 40.282 38.000 0.117 0.000 1.227 156 I HN -0.076 nan 8.210 nan 0.000 0.434 157 P HA 0.184 nan 4.420 nan 0.000 0.272 157 P C -1.359 176.055 177.300 0.190 0.000 1.230 157 P CA 0.264 63.431 63.100 0.112 0.000 0.788 157 P CB 0.801 32.537 31.700 0.060 0.000 0.949 158 F N 2.208 122.170 119.950 0.021 0.000 2.540 158 F HA 0.657 5.182 4.527 -0.002 0.000 0.317 158 F C -1.118 174.686 175.800 0.007 0.000 1.104 158 F CA -1.116 56.904 58.000 0.033 0.000 0.913 158 F CB 1.244 40.280 39.000 0.061 0.000 1.170 158 F HN 0.142 nan 8.300 nan 0.000 0.450 159 I N 4.439 124.453 120.570 -0.927 0.000 2.656 159 I HA 0.283 4.452 4.170 -0.002 0.000 0.292 159 I C -1.131 174.400 176.117 -0.977 0.000 1.144 159 I CA -0.727 60.100 61.300 -0.789 0.000 1.038 159 I CB 2.445 40.213 38.000 -0.388 0.000 1.244 159 I HN 0.520 nan 8.210 nan 0.000 0.420 160 E N 3.794 123.574 120.200 -0.699 0.000 2.191 160 E HA 0.570 4.919 4.350 -0.002 0.000 0.278 160 E C -0.929 175.506 176.600 -0.274 0.000 0.972 160 E CA -0.371 55.765 56.400 -0.439 0.000 0.804 160 E CB 2.228 31.788 29.700 -0.235 0.000 1.110 160 E HN 0.670 nan 8.360 nan 0.000 0.394 161 S N 1.172 116.736 115.700 -0.227 0.000 2.697 161 S HA 0.618 5.087 4.470 -0.002 0.000 0.289 161 S C -0.768 173.755 174.600 -0.128 0.000 1.149 161 S CA -0.854 57.249 58.200 -0.161 0.000 0.850 161 S CB 2.017 65.124 63.200 -0.155 0.000 1.151 161 S HN 0.242 nan 8.310 nan 0.000 0.491 162 S N -0.245 115.388 115.700 -0.111 0.000 2.721 162 S HA 0.604 5.073 4.470 -0.002 0.000 0.264 162 S C 0.621 175.131 174.600 -0.150 0.000 1.161 162 S CA -0.133 57.989 58.200 -0.129 0.000 1.113 162 S CB 0.596 63.715 63.200 -0.136 0.000 1.079 162 S HN 1.284 nan 8.310 nan 0.000 0.479 163 A N 4.808 127.545 122.820 -0.137 0.000 1.969 163 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 163 A C 1.994 179.303 177.584 -0.459 0.000 1.169 163 A CA 1.598 53.566 52.037 -0.115 0.000 0.635 163 A CB -0.423 18.624 19.000 0.078 0.000 0.810 163 A HN 0.798 nan 8.150 nan 0.000 0.445 164 K N -0.039 119.845 120.400 -0.860 0.000 2.026 164 K HA -0.122 4.196 4.320 -0.002 0.000 0.208 164 K C 1.171 177.377 176.600 -0.656 0.000 1.048 164 K CA 1.837 57.224 56.287 -1.499 0.000 0.929 164 K CB -0.244 31.640 32.500 -1.026 0.000 0.713 164 K HN 0.617 nan 8.250 nan 0.000 0.439 165 N N 0.484 118.970 118.700 -0.357 0.000 2.270 165 N HA -0.049 4.689 4.740 -0.002 0.000 0.198 165 N C -0.848 174.585 175.510 -0.128 0.000 1.117 165 N CA 0.091 53.026 53.050 -0.192 0.000 0.845 165 N CB 0.466 38.872 38.487 -0.136 0.000 0.980 165 N HN 0.188 nan 8.380 nan 0.000 0.486 166 D N 1.597 121.917 120.400 -0.132 0.000 2.699 166 D HA -0.198 4.440 4.640 -0.002 0.000 0.239 166 D C -1.191 175.085 176.300 -0.041 0.000 1.136 166 D CA 0.779 54.746 54.000 -0.055 0.000 0.668 166 D CB -1.070 39.715 40.800 -0.025 0.000 1.060 166 D HN 0.281 nan 8.370 nan 0.000 0.429 167 D N 0.948 121.311 120.400 -0.061 0.000 2.349 167 D HA 0.206 4.845 4.640 -0.002 0.000 0.232 167 D C 0.605 176.872 176.300 -0.056 0.000 1.071 167 D CA -0.293 53.672 54.000 -0.057 0.000 0.832 167 D CB 0.269 41.026 40.800 -0.072 0.000 1.086 167 D HN 0.199 nan 8.370 nan 0.000 0.504 168 N N 2.648 121.323 118.700 -0.042 0.000 2.708 168 N HA -0.170 4.568 4.740 -0.002 0.000 0.251 168 N C 1.309 176.799 175.510 -0.033 0.000 1.123 168 N CA 0.778 53.797 53.050 -0.050 0.000 0.739 168 N CB -1.335 37.093 38.487 -0.099 0.000 1.113 168 N HN 0.285 nan 8.380 nan 0.000 0.561 169 V N 0.440 120.372 119.914 0.030 0.000 2.323 169 V HA -0.149 3.970 4.120 -0.002 0.000 0.244 169 V C 2.054 178.266 176.094 0.197 0.000 1.041 169 V CA 1.739 64.099 62.300 0.101 0.000 1.025 169 V CB -0.167 31.761 31.823 0.174 0.000 0.656 169 V HN 0.391 nan 8.190 nan 0.000 0.451 170 N N 0.329 119.194 118.700 0.274 0.000 2.166 170 N HA -0.219 4.520 4.740 -0.002 0.000 0.186 170 N C 1.888 177.610 175.510 0.354 0.000 1.019 170 N CA 1.586 54.903 53.050 0.444 0.000 0.856 170 N CB -0.280 38.443 38.487 0.395 0.000 0.993 170 N HN 0.679 nan 8.380 nan 0.000 0.426 171 E N 1.080 121.362 120.200 0.137 0.000 2.160 171 E HA -0.126 4.222 4.350 -0.002 0.000 0.195 171 E C 1.961 178.554 176.600 -0.012 0.000 0.991 171 E CA 0.602 57.042 56.400 0.067 0.000 0.810 171 E CB -0.046 29.643 29.700 -0.018 0.000 0.742 171 E HN 0.307 nan 8.360 nan 0.000 0.466 172 I N 0.088 120.563 120.570 -0.159 0.000 2.127 172 I HA -0.300 3.869 4.170 -0.002 0.000 0.241 172 I C 1.970 177.789 176.117 -0.496 0.000 1.075 172 I CA 1.386 62.435 61.300 -0.418 0.000 1.334 172 I CB -0.338 37.222 38.000 -0.733 0.000 1.040 172 I HN 0.147 nan 8.210 nan 0.000 0.405 173 F N -0.288 119.494 119.950 -0.279 0.000 2.206 173 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 173 F C 2.161 177.828 175.800 -0.222 0.000 1.090 173 F CA 1.181 58.954 58.000 -0.379 0.000 1.323 173 F CB -0.804 37.622 39.000 -0.957 0.000 1.028 173 F HN -0.102 nan 8.300 nan 0.000 0.492 174 F N 0.191 120.169 119.950 0.046 0.000 2.186 174 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 174 F C 2.485 178.294 175.800 0.014 0.000 1.090 174 F CA 1.562 59.599 58.000 0.062 0.000 1.307 174 F CB -1.306 37.738 39.000 0.074 0.000 1.019 174 F HN -0.165 nan 8.300 nan 0.000 0.489 175 T N 0.547 115.187 114.554 0.143 0.000 2.708 175 T HA -0.200 4.149 4.350 -0.002 0.000 0.266 175 T C 1.978 176.690 174.700 0.020 0.000 1.037 175 T CA 1.363 63.497 62.100 0.058 0.000 1.146 175 T CB -0.571 68.297 68.868 -0.000 0.000 0.865 175 T HN 0.083 nan 8.240 nan 0.000 0.435 176 L N 1.341 122.547 121.223 -0.028 0.000 2.056 176 L HA 0.129 4.467 4.340 -0.002 0.000 0.207 176 L C 2.595 179.462 176.870 -0.005 0.000 1.078 176 L CA 1.798 56.619 54.840 -0.032 0.000 0.749 176 L CB -1.053 40.957 42.059 -0.083 0.000 0.901 176 L HN 0.222 nan 8.230 nan 0.000 0.433 177 A N -0.673 122.143 122.820 -0.006 0.000 1.933 177 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 177 A C 2.307 179.901 177.584 0.016 0.000 1.175 177 A CA 1.912 53.944 52.037 -0.008 0.000 0.628 177 A CB -0.475 18.489 19.000 -0.060 0.000 0.814 177 A HN 0.514 nan 8.150 nan 0.000 0.444 178 K N -0.416 120.008 120.400 0.041 0.000 2.057 178 K HA 0.018 4.337 4.320 -0.002 0.000 0.206 178 K C 1.808 178.429 176.600 0.035 0.000 1.050 178 K CA 1.228 57.546 56.287 0.051 0.000 0.935 178 K CB -0.346 32.199 32.500 0.075 0.000 0.715 178 K HN 0.447 nan 8.250 nan 0.000 0.439 179 L N 0.807 122.048 121.223 0.029 0.000 2.093 179 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 179 L C 2.297 179.179 176.870 0.020 0.000 1.085 179 L CA 1.028 55.883 54.840 0.024 0.000 0.755 179 L CB -0.318 41.755 42.059 0.023 0.000 0.904 179 L HN 0.169 nan 8.230 nan 0.000 0.435 180 I N -0.728 119.852 120.570 0.016 0.000 2.252 180 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 180 I C 2.641 178.766 176.117 0.012 0.000 1.102 180 I CA 0.952 62.259 61.300 0.012 0.000 1.385 180 I CB -0.104 37.901 38.000 0.009 0.000 1.064 180 I HN 0.283 nan 8.210 nan 0.000 0.414 181 Q N 1.312 121.121 119.800 0.015 0.000 2.046 181 Q HA -0.257 4.082 4.340 -0.002 0.000 0.200 181 Q C 2.026 178.036 176.000 0.017 0.000 0.975 181 Q CA 1.774 57.587 55.803 0.016 0.000 0.836 181 Q CB -0.247 28.504 28.738 0.021 0.000 0.896 181 Q HN 0.392 nan 8.270 nan 0.000 0.428 182 E N -0.714 119.499 120.200 0.021 0.000 2.233 182 E HA -0.273 4.076 4.350 -0.002 0.000 0.199 182 E C 1.290 177.900 176.600 0.016 0.000 1.004 182 E CA 1.392 57.804 56.400 0.020 0.000 0.819 182 E CB 0.056 29.770 29.700 0.023 0.000 0.738 182 E HN 0.043 nan 8.360 nan 0.000 0.478 183 K N 0.421 120.829 120.400 0.014 0.000 2.308 183 K HA 0.116 4.434 4.320 -0.002 0.000 0.197 183 K C 1.781 178.386 176.600 0.008 0.000 1.049 183 K CA 0.158 56.451 56.287 0.011 0.000 0.991 183 K CB -0.218 32.288 32.500 0.011 0.000 0.836 183 K HN 0.180 nan 8.250 nan 0.000 0.500 184 I N 0.749 121.324 120.570 0.008 0.000 2.423 184 I HA -0.191 3.978 4.170 -0.002 0.000 0.254 184 I C -0.378 175.742 176.117 0.006 0.000 1.151 184 I CA 1.053 62.357 61.300 0.005 0.000 1.421 184 I CB 0.040 38.043 38.000 0.005 0.000 1.079 184 I HN 0.175 nan 8.210 nan 0.000 0.431 185 D N 0.000 120.405 120.400 0.008 0.000 6.856 185 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 185 D CA 0.000 54.005 54.000 0.008 0.000 0.868 185 D CB 0.000 40.806 40.800 0.010 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683