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 1vg8_1_D DATA FIRST_RESID 4007 DATA SEQUENCE VLLKVIILGD SGVGKTSLMN QYVNKKFSNQ YKATIGADFL TKEVMVDDRL DATA SEQUENCE VTMQIWDTAG QERFQSLGVA FYRGADCCVL VFDVTAPNTF KTLDSWRDEF DATA SEQUENCE LIQASPRDPE NFPFVVLGNK IDLENRQVAT KRAQAWCYSK NNIPYFETSA DATA SEQUENCE KEAINVEQAF QTIARNALKQ ETEVELYNEF PEPI 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 4007 V HA 0.000 nan 4.120 nan 0.000 0.244 4007 V C 0.000 176.114 176.094 0.034 0.000 1.182 4007 V CA 0.000 62.319 62.300 0.032 0.000 1.235 4007 V CB 0.000 31.843 31.823 0.033 0.000 1.184 4008 L N 4.995 126.239 121.223 0.035 0.000 2.272 4008 L HA 0.718 5.057 4.340 -0.001 0.000 0.289 4008 L C -0.724 176.176 176.870 0.049 0.000 1.032 4008 L CA -0.548 54.315 54.840 0.037 0.000 0.810 4008 L CB 1.041 43.116 42.059 0.027 0.000 1.205 4008 L HN 0.764 nan 8.230 nan 0.000 0.422 4009 L N 5.738 126.998 121.223 0.061 0.000 2.272 4009 L HA 0.443 4.783 4.340 -0.001 0.000 0.289 4009 L C -0.212 176.722 176.870 0.106 0.000 1.032 4009 L CA -0.475 54.409 54.840 0.073 0.000 0.810 4009 L CB 1.313 43.414 42.059 0.070 0.000 1.205 4009 L HN 0.557 nan 8.230 nan 0.000 0.422 4010 K N 3.291 123.762 120.400 0.119 0.000 2.234 4010 K HA 0.570 4.890 4.320 -0.001 0.000 0.277 4010 K C -1.248 175.464 176.600 0.187 0.000 1.038 4010 K CA -0.466 55.930 56.287 0.181 0.000 0.888 4010 K CB 1.408 33.990 32.500 0.137 0.000 1.091 4010 K HN 0.353 nan 8.250 nan 0.000 0.467 4011 V N 5.975 126.044 119.914 0.259 0.000 2.604 4011 V HA 0.445 4.564 4.120 -0.001 0.000 0.305 4011 V C -0.517 175.738 176.094 0.268 0.000 1.043 4011 V CA -0.974 61.452 62.300 0.209 0.000 0.888 4011 V CB 1.648 33.593 31.823 0.204 0.000 0.995 4011 V HN 0.697 nan 8.190 nan 0.000 0.429 4012 I N 5.456 126.131 120.570 0.174 0.000 2.433 4012 I HA 0.516 4.686 4.170 -0.001 0.000 0.292 4012 I C -0.227 175.980 176.117 0.149 0.000 1.001 4012 I CA -0.594 60.823 61.300 0.195 0.000 1.119 4012 I CB 1.805 39.892 38.000 0.146 0.000 1.289 4012 I HN 0.432 nan 8.210 nan 0.000 0.438 4013 I N 6.650 127.326 120.570 0.177 0.000 2.354 4013 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 4013 I C -0.356 175.794 176.117 0.055 0.000 0.989 4013 I CA -0.437 60.926 61.300 0.106 0.000 1.188 4013 I CB 1.504 39.582 38.000 0.130 0.000 1.342 4013 I HN 0.270 nan 8.210 nan 0.000 0.457 4014 L N 5.251 126.450 121.223 -0.041 0.000 2.333 4014 L HA 0.977 5.317 4.340 -0.001 0.000 0.263 4014 L C 0.030 176.536 176.870 -0.605 0.000 1.014 4014 L CA -0.674 53.990 54.840 -0.293 0.000 0.820 4014 L CB 2.281 44.292 42.059 -0.079 0.000 1.352 4014 L HN 0.788 nan 8.230 nan 0.000 0.421 4015 G N 0.173 108.168 108.800 -1.342 0.000 2.358 4015 G HA2 0.120 4.079 3.960 -0.001 0.000 0.303 4015 G HA3 0.120 4.079 3.960 -0.001 0.000 0.303 4015 G C -1.943 172.590 174.900 -0.611 0.000 1.537 4015 G CA -0.923 43.554 45.100 -1.038 0.000 0.928 4015 G HN 0.407 nan 8.290 nan 0.000 0.656 4016 D N 0.115 120.525 120.400 0.016 0.000 2.390 4016 D HA 0.357 4.997 4.640 -0.001 0.000 0.236 4016 D C 1.105 177.505 176.300 0.166 0.000 1.189 4016 D CA 0.626 54.814 54.000 0.314 0.000 0.887 4016 D CB 1.291 42.282 40.800 0.318 0.000 1.198 4016 D HN 0.448 nan 8.370 nan 0.000 0.444 4017 S N -0.209 115.616 115.700 0.207 0.000 2.549 4017 S HA 0.348 4.818 4.470 -0.001 0.000 0.286 4017 S C 1.280 175.913 174.600 0.055 0.000 1.314 4017 S CA 0.619 58.915 58.200 0.159 0.000 1.062 4017 S CB 0.195 63.515 63.200 0.200 0.000 0.865 4017 S HN 0.664 nan 8.310 nan 0.000 0.498 4018 G N 2.229 111.023 108.800 -0.010 0.000 2.195 4018 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.246 4018 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.246 4018 G C 0.833 175.721 174.900 -0.020 0.000 0.984 4018 G CA 0.615 45.645 45.100 -0.116 0.000 0.633 4018 G HN 1.741 nan 8.290 nan 0.000 0.525 4019 V N -1.722 118.210 119.914 0.030 0.000 2.970 4019 V HA 0.479 4.598 4.120 -0.001 0.000 0.260 4019 V C 1.978 178.093 176.094 0.035 0.000 1.100 4019 V CA 2.000 64.322 62.300 0.036 0.000 1.122 4019 V CB -0.308 31.544 31.823 0.048 0.000 0.721 4019 V HN 2.322 nan 8.190 nan 0.000 0.483 4020 G N -0.102 108.735 108.800 0.061 0.000 2.148 4020 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.157 4020 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.157 4020 G C 0.556 175.517 174.900 0.101 0.000 1.012 4020 G CA 0.245 45.402 45.100 0.095 0.000 0.677 4020 G HN 0.476 nan 8.290 nan 0.000 0.506 4021 K N -0.140 120.309 120.400 0.083 0.000 2.009 4021 K HA -0.098 4.222 4.320 -0.001 0.000 0.210 4021 K C 2.494 179.161 176.600 0.112 0.000 1.049 4021 K CA 1.983 58.322 56.287 0.088 0.000 0.929 4021 K CB -0.344 32.193 32.500 0.061 0.000 0.714 4021 K HN 0.312 nan 8.250 nan 0.000 0.440 4022 T N 0.842 115.458 114.554 0.105 0.000 2.821 4022 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 4022 T C 2.129 176.880 174.700 0.086 0.000 1.046 4022 T CA 1.367 63.516 62.100 0.082 0.000 1.139 4022 T CB -0.134 68.771 68.868 0.062 0.000 0.871 4022 T HN 0.146 nan 8.240 nan 0.000 0.454 4023 S N 1.368 117.139 115.700 0.119 0.000 2.368 4023 S HA 0.033 4.502 4.470 -0.001 0.000 0.225 4023 S C 2.024 176.741 174.600 0.196 0.000 1.030 4023 S CA 0.867 59.174 58.200 0.179 0.000 0.999 4023 S CB -0.440 62.951 63.200 0.320 0.000 0.844 4023 S HN 0.353 nan 8.310 nan 0.000 0.459 4024 L N 0.823 122.151 121.223 0.174 0.000 2.046 4024 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 4024 L C 2.586 179.557 176.870 0.169 0.000 1.077 4024 L CA 1.274 56.226 54.840 0.188 0.000 0.747 4024 L CB -0.419 41.764 42.059 0.207 0.000 0.896 4024 L HN 0.362 nan 8.230 nan 0.000 0.432 4025 M N 0.029 119.717 119.600 0.146 0.000 2.132 4025 M HA -0.223 4.256 4.480 -0.001 0.000 0.263 4025 M C 1.804 178.115 176.300 0.018 0.000 1.065 4025 M CA 2.005 57.351 55.300 0.077 0.000 1.122 4025 M CB -0.190 32.468 32.600 0.097 0.000 1.365 4025 M HN 0.268 nan 8.290 nan 0.000 0.411 4026 N N -0.576 118.144 118.700 0.033 0.000 2.270 4026 N HA -0.206 4.534 4.740 -0.001 0.000 0.181 4026 N C 1.678 177.199 175.510 0.018 0.000 1.016 4026 N CA 1.008 54.060 53.050 0.003 0.000 0.870 4026 N CB -0.047 38.438 38.487 -0.004 0.000 0.979 4026 N HN 0.337 nan 8.380 nan 0.000 0.431 4027 Q N 0.224 120.070 119.800 0.077 0.000 2.046 4027 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 4027 Q C 1.757 177.779 176.000 0.036 0.000 0.975 4027 Q CA 1.463 57.315 55.803 0.082 0.000 0.836 4027 Q CB -0.431 28.381 28.738 0.123 0.000 0.896 4027 Q HN 0.490 nan 8.270 nan 0.000 0.428 4028 Y N -0.477 119.724 120.300 -0.164 0.000 2.163 4028 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 4028 Y C 1.871 177.618 175.900 -0.256 0.000 1.136 4028 Y CA 1.688 59.607 58.100 -0.302 0.000 1.147 4028 Y CB -0.239 37.768 38.460 -0.756 0.000 0.987 4028 Y HN 0.021 nan 8.280 nan 0.000 0.509 4029 V N 0.297 120.027 119.914 -0.306 0.000 2.535 4029 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 4029 V C 0.948 176.902 176.094 -0.233 0.000 1.045 4029 V CA 2.189 64.279 62.300 -0.350 0.000 1.058 4029 V CB -0.468 31.234 31.823 -0.203 0.000 0.689 4029 V HN 0.440 nan 8.190 nan 0.000 0.461 4030 N N -1.179 117.434 118.700 -0.145 0.000 2.171 4030 N HA 0.185 4.925 4.740 -0.001 0.000 0.212 4030 N C -0.117 175.351 175.510 -0.070 0.000 1.184 4030 N CA -0.207 52.782 53.050 -0.102 0.000 0.888 4030 N CB 0.418 38.859 38.487 -0.077 0.000 1.038 4030 N HN 0.192 nan 8.380 nan 0.000 0.517 4031 K N 1.261 121.625 120.400 -0.060 0.000 3.156 4031 K HA -0.235 4.085 4.320 -0.001 0.000 0.266 4031 K C -0.996 175.611 176.600 0.012 0.000 0.966 4031 K CA 0.853 57.127 56.287 -0.021 0.000 0.719 4031 K CB -1.437 31.042 32.500 -0.035 0.000 1.333 4031 K HN 0.468 nan 8.250 nan 0.000 0.468 4032 K N -0.239 120.182 120.400 0.035 0.000 2.502 4032 K HA 0.645 4.964 4.320 -0.001 0.000 0.257 4032 K C -1.198 175.484 176.600 0.136 0.000 0.938 4032 K CA -1.067 55.256 56.287 0.059 0.000 0.819 4032 K CB 1.730 34.233 32.500 0.006 0.000 1.333 4032 K HN -0.014 nan 8.250 nan 0.000 0.434 4033 F N 0.782 120.726 119.950 -0.011 0.000 2.591 4033 F HA 0.537 5.064 4.527 -0.001 0.000 0.309 4033 F C -1.493 174.308 175.800 0.002 0.000 1.098 4033 F CA -0.311 57.689 58.000 -0.000 0.000 0.937 4033 F CB 2.577 41.580 39.000 0.004 0.000 1.250 4033 F HN 0.692 nan 8.300 nan 0.000 0.447 4034 S N 3.971 119.068 115.700 -1.005 0.000 2.538 4034 S HA 0.372 4.842 4.470 -0.001 0.000 0.288 4034 S C -0.023 174.042 174.600 -0.893 0.000 1.108 4034 S CA -0.767 57.040 58.200 -0.656 0.000 0.971 4034 S CB 1.123 64.121 63.200 -0.337 0.000 1.041 4034 S HN 0.765 nan 8.310 nan 0.000 0.483 4035 N N 2.381 120.863 118.700 -0.363 0.000 2.409 4035 N HA -0.044 4.696 4.740 -0.001 0.000 0.179 4035 N C 0.581 176.044 175.510 -0.078 0.000 1.032 4035 N CA 0.327 53.305 53.050 -0.120 0.000 0.898 4035 N CB -0.026 38.495 38.487 0.056 0.000 0.971 4035 N HN 0.732 nan 8.380 nan 0.000 0.441 4036 Q N 0.600 120.339 119.800 -0.101 0.000 2.313 4036 Q HA -0.032 4.308 4.340 -0.001 0.000 0.266 4036 Q C -1.008 174.998 176.000 0.010 0.000 0.989 4036 Q CA -0.179 55.604 55.803 -0.032 0.000 0.890 4036 Q CB 0.386 29.090 28.738 -0.057 0.000 1.200 4036 Q HN 0.269 nan 8.270 nan 0.000 0.396 4037 Y N 4.597 124.862 120.300 -0.059 0.000 2.327 4037 Y HA 0.308 4.857 4.550 -0.001 0.000 0.336 4037 Y C -0.858 175.019 175.900 -0.038 0.000 1.035 4037 Y CA -0.623 57.452 58.100 -0.041 0.000 1.165 4037 Y CB 0.877 39.336 38.460 -0.002 0.000 1.181 4037 Y HN 0.420 nan 8.280 nan 0.000 0.494 4038 K N 6.033 126.090 120.400 -0.572 0.000 2.579 4038 K HA 0.468 4.788 4.320 -0.001 0.000 0.250 4038 K C -1.201 174.914 176.600 -0.808 0.000 0.952 4038 K CA -0.469 55.438 56.287 -0.633 0.000 0.857 4038 K CB 1.153 33.469 32.500 -0.306 0.000 1.123 4038 K HN 0.868 nan 8.250 nan 0.000 0.433 4039 A N 3.274 125.484 122.820 -1.017 0.000 2.540 4039 A HA 0.157 4.476 4.320 -0.001 0.000 0.239 4039 A C 0.059 177.486 177.584 -0.261 0.000 1.061 4039 A CA 0.560 52.308 52.037 -0.482 0.000 0.758 4039 A CB -0.122 18.756 19.000 -0.203 0.000 0.991 4039 A HN 0.656 nan 8.150 nan 0.000 0.502 4040 T N 3.757 118.278 114.554 -0.054 0.000 2.832 4040 T HA 0.426 4.776 4.350 -0.001 0.000 0.296 4040 T C 0.128 174.804 174.700 -0.040 0.000 0.968 4040 T CA 0.067 62.142 62.100 -0.042 0.000 1.107 4040 T CB 0.162 69.063 68.868 0.055 0.000 0.916 4040 T HN 0.366 nan 8.240 nan 0.000 0.517 4041 I N 3.095 123.600 120.570 -0.109 0.000 2.378 4041 I HA 0.527 4.697 4.170 -0.001 0.000 0.291 4041 I C 1.174 177.315 176.117 0.040 0.000 0.992 4041 I CA -0.201 61.051 61.300 -0.079 0.000 1.154 4041 I CB 0.195 38.072 38.000 -0.204 0.000 1.315 4041 I HN 0.919 nan 8.210 nan 0.000 0.448 4042 G N 4.982 113.870 108.800 0.147 0.000 2.528 4042 G HA2 0.096 4.055 3.960 -0.001 0.000 0.262 4042 G HA3 0.096 4.055 3.960 -0.001 0.000 0.262 4042 G C -0.446 174.544 174.900 0.149 0.000 1.200 4042 G CA 0.068 45.262 45.100 0.156 0.000 0.951 4042 G HN 1.312 nan 8.290 nan 0.000 0.566 4043 A N -0.616 122.256 122.820 0.086 0.000 2.520 4043 A HA 0.769 5.089 4.320 -0.001 0.000 0.298 4043 A C -0.836 176.730 177.584 -0.030 0.000 1.051 4043 A CA 0.863 52.920 52.037 0.033 0.000 0.690 4043 A CB 2.254 21.132 19.000 -0.203 0.000 1.281 4043 A HN 1.426 nan 8.150 nan 0.000 0.402 4044 D N -0.547 119.794 120.400 -0.099 0.000 2.692 4044 D HA 0.693 5.332 4.640 -0.001 0.000 0.290 4044 D C -1.454 174.504 176.300 -0.571 0.000 1.281 4044 D CA -0.068 53.676 54.000 -0.427 0.000 0.804 4044 D CB 1.566 42.142 40.800 -0.373 0.000 1.331 4044 D HN 0.597 nan 8.370 nan 0.000 0.432 4045 F N -0.469 118.942 119.950 -0.897 0.000 2.603 4045 F HA 0.761 5.288 4.527 -0.000 0.000 0.317 4045 F C -1.442 174.092 175.800 -0.443 0.000 1.066 4045 F CA -0.989 56.521 58.000 -0.816 0.000 0.941 4045 F CB 1.079 39.210 39.000 -1.448 0.000 1.291 4045 F HN 0.143 nan 8.300 nan 0.000 0.472 4046 L N 1.265 122.437 121.223 -0.085 0.000 2.333 4046 L HA 0.694 5.034 4.340 -0.001 0.000 0.269 4046 L C -0.503 176.408 176.870 0.069 0.000 1.010 4046 L CA -0.781 54.022 54.840 -0.061 0.000 0.818 4046 L CB 2.526 44.541 42.059 -0.074 0.000 1.306 4046 L HN 0.795 nan 8.230 nan 0.000 0.430 4047 T N 1.534 116.116 114.554 0.046 0.000 2.863 4047 T HA 0.444 4.794 4.350 -0.001 0.000 0.285 4047 T C -0.865 173.832 174.700 -0.006 0.000 1.009 4047 T CA -0.666 61.469 62.100 0.060 0.000 0.989 4047 T CB 2.052 70.971 68.868 0.086 0.000 1.004 4047 T HN 0.393 nan 8.240 nan 0.000 0.455 4048 K N 2.006 122.404 120.400 -0.004 0.000 2.513 4048 K HA 0.313 4.633 4.320 -0.001 0.000 0.251 4048 K C -1.088 175.498 176.600 -0.024 0.000 0.939 4048 K CA -0.692 55.559 56.287 -0.059 0.000 0.793 4048 K CB 1.366 33.782 32.500 -0.140 0.000 1.241 4048 K HN 0.411 nan 8.250 nan 0.000 0.431 4049 E N 2.387 122.564 120.200 -0.039 0.000 2.229 4049 E HA 0.229 4.579 4.350 -0.001 0.000 0.283 4049 E C -0.879 175.710 176.600 -0.018 0.000 1.030 4049 E CA -0.310 56.080 56.400 -0.015 0.000 0.836 4049 E CB 1.835 31.523 29.700 -0.020 0.000 1.068 4049 E HN 0.345 nan 8.360 nan 0.000 0.401 4050 V N 3.344 123.268 119.914 0.016 0.000 3.130 4050 V HA 0.467 4.586 4.120 -0.001 0.000 0.310 4050 V C -1.335 174.782 176.094 0.038 0.000 1.158 4050 V CA -0.900 61.419 62.300 0.032 0.000 1.029 4050 V CB 2.450 34.327 31.823 0.091 0.000 1.057 4050 V HN 0.588 nan 8.190 nan 0.000 0.436 4051 M N 4.557 124.181 119.600 0.040 0.000 2.101 4051 M HA 0.564 5.044 4.480 -0.001 0.000 0.340 4051 M C -0.889 175.437 176.300 0.044 0.000 1.057 4051 M CA -0.501 54.819 55.300 0.035 0.000 0.984 4051 M CB 1.256 33.871 32.600 0.025 0.000 1.560 4051 M HN 0.589 nan 8.290 nan 0.000 0.435 4052 V N 2.067 122.005 119.914 0.041 0.000 2.334 4052 V HA 0.517 4.637 4.120 -0.001 0.000 0.281 4052 V C -0.434 175.678 176.094 0.031 0.000 1.016 4052 V CA -0.864 61.459 62.300 0.040 0.000 0.832 4052 V CB 1.106 32.953 31.823 0.041 0.000 0.999 4052 V HN 0.901 nan 8.190 nan 0.000 0.439 4053 D N 3.258 123.676 120.400 0.029 0.000 2.697 4053 D HA -0.198 4.442 4.640 -0.001 0.000 0.235 4053 D C 0.256 176.569 176.300 0.021 0.000 1.167 4053 D CA 1.610 55.625 54.000 0.024 0.000 0.656 4053 D CB -0.894 39.920 40.800 0.022 0.000 1.025 4053 D HN 1.057 nan 8.370 nan 0.000 0.419 4054 D N -1.316 119.097 120.400 0.022 0.000 2.800 4054 D HA -0.249 4.391 4.640 -0.001 0.000 0.232 4054 D C 0.444 176.755 176.300 0.018 0.000 1.137 4054 D CA 1.149 55.160 54.000 0.018 0.000 0.718 4054 D CB -0.787 40.022 40.800 0.015 0.000 1.084 4054 D HN 0.623 nan 8.370 nan 0.000 0.432 4055 R N 0.246 120.759 120.500 0.021 0.000 2.628 4055 R HA 0.532 4.872 4.340 -0.001 0.000 0.288 4055 R C -1.169 175.145 176.300 0.023 0.000 0.980 4055 R CA -0.895 55.218 56.100 0.021 0.000 0.891 4055 R CB 1.381 31.694 30.300 0.022 0.000 1.188 4055 R HN 0.008 nan 8.270 nan 0.000 0.450 4056 L N 5.575 126.810 121.223 0.021 0.000 2.290 4056 L HA 0.431 4.771 4.340 -0.001 0.000 0.284 4056 L C -0.850 176.035 176.870 0.025 0.000 1.078 4056 L CA -0.128 54.725 54.840 0.021 0.000 0.815 4056 L CB 1.511 43.579 42.059 0.015 0.000 1.162 4056 L HN 0.474 nan 8.230 nan 0.000 0.435 4057 V N 0.812 120.744 119.914 0.031 0.000 3.040 4057 V HA 0.681 4.801 4.120 -0.001 0.000 0.312 4057 V C -0.233 175.884 176.094 0.038 0.000 1.115 4057 V CA -0.552 61.770 62.300 0.036 0.000 0.998 4057 V CB 1.857 33.706 31.823 0.044 0.000 1.042 4057 V HN 0.678 nan 8.190 nan 0.000 0.433 4058 T N 5.445 120.023 114.554 0.039 0.000 2.749 4058 T HA 0.544 4.894 4.350 -0.001 0.000 0.287 4058 T C -0.138 174.596 174.700 0.057 0.000 0.970 4058 T CA -0.323 61.801 62.100 0.039 0.000 0.980 4058 T CB 0.758 69.644 68.868 0.030 0.000 0.924 4058 T HN 0.633 nan 8.240 nan 0.000 0.456 4059 M N 3.340 122.985 119.600 0.075 0.000 2.144 4059 M HA 0.296 4.776 4.480 -0.001 0.000 0.356 4059 M C 0.156 176.519 176.300 0.104 0.000 1.217 4059 M CA -0.280 55.087 55.300 0.113 0.000 1.087 4059 M CB 1.230 33.932 32.600 0.169 0.000 1.609 4059 M HN 0.578 nan 8.290 nan 0.000 0.467 4060 Q N 4.036 123.904 119.800 0.113 0.000 2.431 4060 Q HA 0.494 4.833 4.340 -0.001 0.000 0.249 4060 Q C -1.296 174.827 176.000 0.205 0.000 1.025 4060 Q CA -0.244 55.605 55.803 0.076 0.000 0.835 4060 Q CB 0.763 29.489 28.738 -0.021 0.000 1.207 4060 Q HN 0.672 nan 8.270 nan 0.000 0.490 4061 I N 3.818 124.493 120.570 0.176 0.000 2.312 4061 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 4061 I C -0.857 175.388 176.117 0.213 0.000 1.008 4061 I CA -0.650 60.804 61.300 0.256 0.000 1.226 4061 I CB 0.630 38.767 38.000 0.227 0.000 1.371 4061 I HN 0.508 nan 8.210 nan 0.000 0.468 4062 W N 5.367 126.755 121.300 0.147 0.000 2.335 4062 W HA 0.291 4.951 4.660 -0.000 0.000 0.307 4062 W C 0.160 176.728 176.519 0.082 0.000 1.117 4062 W CA -0.179 57.232 57.345 0.110 0.000 1.228 4062 W CB 0.648 30.150 29.460 0.071 0.000 1.240 4062 W HN 0.333 nan 8.180 nan 0.000 0.468 4063 D N 2.097 122.627 120.400 0.218 0.000 2.168 4063 D HA 0.456 5.096 4.640 -0.001 0.000 0.246 4063 D C -0.197 176.201 176.300 0.163 0.000 1.050 4063 D CA -0.082 54.009 54.000 0.153 0.000 0.857 4063 D CB 1.278 42.121 40.800 0.072 0.000 1.169 4063 D HN 0.315 nan 8.370 nan 0.000 0.453 4064 T N -0.373 114.281 114.554 0.167 0.000 2.916 4064 T HA 0.775 5.124 4.350 -0.001 0.000 0.292 4064 T C -0.269 174.545 174.700 0.190 0.000 1.064 4064 T CA -1.040 61.184 62.100 0.207 0.000 1.011 4064 T CB 1.337 70.371 68.868 0.277 0.000 1.152 4064 T HN 0.378 nan 8.240 nan 0.000 0.510 4065 A N 0.452 123.421 122.820 0.249 0.000 2.409 4065 A HA 0.602 4.921 4.320 -0.001 0.000 0.267 4065 A C 1.438 179.210 177.584 0.312 0.000 1.127 4065 A CA -0.084 52.124 52.037 0.286 0.000 0.795 4065 A CB -0.258 18.954 19.000 0.353 0.000 1.061 4065 A HN 1.216 nan 8.150 nan 0.000 0.502 4066 G N 1.266 110.238 108.800 0.287 0.000 2.494 4066 G HA2 0.039 3.998 3.960 -0.001 0.000 0.216 4066 G HA3 0.039 3.998 3.960 -0.001 0.000 0.216 4066 G C 0.628 175.758 174.900 0.383 0.000 1.140 4066 G CA 0.069 45.357 45.100 0.314 0.000 0.801 4066 G HN 0.789 nan 8.290 nan 0.000 0.536 4067 Q N 0.490 120.488 119.800 0.330 0.000 2.293 4067 Q HA 0.160 4.500 4.340 -0.001 0.000 0.263 4067 Q C 0.851 176.936 176.000 0.141 0.000 1.002 4067 Q CA -0.245 55.676 55.803 0.196 0.000 0.910 4067 Q CB 1.763 30.572 28.738 0.117 0.000 1.185 4067 Q HN 0.484 nan 8.270 nan 0.000 0.401 4068 E N 3.924 124.175 120.200 0.085 0.000 2.130 4068 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 4068 E C 1.664 178.262 176.600 -0.004 0.000 0.998 4068 E CA 1.496 57.932 56.400 0.060 0.000 0.806 4068 E CB 0.197 29.902 29.700 0.008 0.000 0.738 4068 E HN 0.605 nan 8.360 nan 0.000 0.459 4069 R N -0.609 119.795 120.500 -0.160 0.000 2.193 4069 R HA -0.111 4.229 4.340 -0.001 0.000 0.229 4069 R C 1.271 177.492 176.300 -0.132 0.000 1.110 4069 R CA 1.308 57.273 56.100 -0.225 0.000 0.988 4069 R CB -0.357 29.688 30.300 -0.425 0.000 0.871 4069 R HN 0.137 nan 8.270 nan 0.000 0.458 4070 F N 1.474 121.492 119.950 0.114 0.000 2.727 4070 F HA 0.291 4.817 4.527 -0.001 0.000 0.302 4070 F C 0.577 176.461 175.800 0.140 0.000 1.097 4070 F CA -0.762 57.305 58.000 0.112 0.000 1.330 4070 F CB -0.308 38.756 39.000 0.106 0.000 1.084 4070 F HN -0.052 nan 8.300 nan 0.000 0.578 4071 Q N 0.872 120.849 119.800 0.295 0.000 2.395 4071 Q HA 0.168 4.508 4.340 -0.001 0.000 0.271 4071 Q C 0.594 176.752 176.000 0.262 0.000 1.026 4071 Q CA -0.102 55.877 55.803 0.293 0.000 0.900 4071 Q CB 0.695 29.596 28.738 0.271 0.000 1.266 4071 Q HN 0.237 nan 8.270 nan 0.000 0.430 4072 S N 1.870 117.750 115.700 0.299 0.000 2.576 4072 S HA 0.136 4.606 4.470 -0.001 0.000 0.276 4072 S C 0.967 175.712 174.600 0.241 0.000 1.339 4072 S CA -0.590 57.774 58.200 0.273 0.000 1.039 4072 S CB 0.675 64.080 63.200 0.342 0.000 0.902 4072 S HN 0.584 nan 8.310 nan 0.000 0.516 4073 L N 1.464 122.797 121.223 0.184 0.000 2.131 4073 L HA 0.150 4.489 4.340 -0.001 0.000 0.206 4073 L C 1.723 178.676 176.870 0.139 0.000 1.087 4073 L CA 0.744 55.665 54.840 0.134 0.000 0.767 4073 L CB -0.820 41.299 42.059 0.101 0.000 0.917 4073 L HN 0.881 nan 8.230 nan 0.000 0.441 4074 G N -0.599 108.312 108.800 0.185 0.000 2.415 4074 G HA2 0.390 4.350 3.960 -0.001 0.000 0.269 4074 G HA3 0.390 4.350 3.960 -0.001 0.000 0.269 4074 G C 0.182 175.241 174.900 0.265 0.000 1.209 4074 G CA 0.006 45.220 45.100 0.190 0.000 0.835 4074 G HN 0.069 nan 8.290 nan 0.000 0.534 4075 V N -0.985 118.994 119.914 0.109 0.000 3.265 4075 V HA 0.441 4.561 4.120 -0.001 0.000 0.346 4075 V C 1.624 177.584 176.094 -0.223 0.000 1.447 4075 V CA 0.441 62.688 62.300 -0.088 0.000 1.179 4075 V CB -0.077 31.622 31.823 -0.206 0.000 1.103 4075 V HN 0.828 nan 8.190 nan 0.000 0.530 4076 A N 1.585 124.379 122.820 -0.043 0.000 2.070 4076 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 4076 A C 1.755 179.272 177.584 -0.112 0.000 1.159 4076 A CA 2.035 54.037 52.037 -0.058 0.000 0.656 4076 A CB -0.726 18.294 19.000 0.032 0.000 0.800 4076 A HN 1.060 nan 8.150 nan 0.000 0.453 4077 F N -2.197 117.692 119.950 -0.102 0.000 2.333 4077 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 4077 F C 1.724 177.251 175.800 -0.455 0.000 1.083 4077 F CA 0.662 58.429 58.000 -0.388 0.000 1.395 4077 F CB -0.892 37.623 39.000 -0.808 0.000 1.056 4077 F HN 0.190 nan 8.300 nan 0.000 0.529 4078 Y N 1.238 120.930 120.300 -1.013 0.000 2.274 4078 Y HA 0.008 4.558 4.550 -0.000 0.000 0.290 4078 Y C 1.408 177.052 175.900 -0.426 0.000 1.145 4078 Y CA 0.721 58.407 58.100 -0.689 0.000 1.203 4078 Y CB -0.461 37.547 38.460 -0.754 0.000 0.984 4078 Y HN -0.069 nan 8.280 nan 0.000 0.533 4079 R N 0.048 120.433 120.500 -0.191 0.000 2.590 4079 R HA 0.207 4.547 4.340 -0.001 0.000 0.274 4079 R C 1.313 177.569 176.300 -0.074 0.000 1.061 4079 R CA 0.878 56.892 56.100 -0.143 0.000 1.081 4079 R CB -0.053 30.177 30.300 -0.117 0.000 0.984 4079 R HN 0.489 nan 8.270 nan 0.000 0.448 4080 G N 0.839 109.624 108.800 -0.025 0.000 2.179 4080 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 4080 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 4080 G C 0.329 175.280 174.900 0.086 0.000 0.977 4080 G CA 0.071 45.191 45.100 0.033 0.000 0.641 4080 G HN 0.905 nan 8.290 nan 0.000 0.533 4081 A N 0.165 123.050 122.820 0.108 0.000 2.531 4081 A HA 0.481 4.801 4.320 -0.001 0.000 0.236 4081 A C 1.116 178.925 177.584 0.375 0.000 1.062 4081 A CA 1.077 53.251 52.037 0.228 0.000 0.760 4081 A CB 0.261 19.473 19.000 0.354 0.000 0.995 4081 A HN 0.266 nan 8.150 nan 0.000 0.501 4082 D N -0.356 120.187 120.400 0.239 0.000 2.392 4082 D HA 0.158 4.798 4.640 -0.001 0.000 0.206 4082 D C -0.073 176.160 176.300 -0.112 0.000 1.046 4082 D CA 0.717 54.768 54.000 0.085 0.000 0.865 4082 D CB 0.506 41.324 40.800 0.031 0.000 0.969 4082 D HN 0.481 nan 8.370 nan 0.000 0.509 4083 C N 0.465 119.782 119.300 0.027 0.000 3.090 4083 C HA 0.490 4.950 4.460 -0.001 0.000 0.347 4083 C C -1.309 173.614 174.990 -0.112 0.000 1.147 4083 C CA -1.020 57.906 59.018 -0.154 0.000 1.305 4083 C CB 0.718 28.364 27.740 -0.156 0.000 1.692 4083 C HN 0.344 nan 8.230 nan 0.000 0.506 4084 C N 5.801 124.904 119.300 -0.329 0.000 2.345 4084 C HA 0.827 5.287 4.460 -0.001 0.000 0.323 4084 C C -0.476 174.448 174.990 -0.109 0.000 1.276 4084 C CA -0.149 58.606 59.018 -0.438 0.000 1.543 4084 C CB 0.079 27.071 27.740 -1.247 0.000 2.211 4084 C HN 0.794 nan 8.230 nan 0.000 0.493 4085 V N 7.811 127.710 119.914 -0.024 0.000 2.370 4085 V HA 0.418 4.538 4.120 -0.001 0.000 0.279 4085 V C -0.037 176.109 176.094 0.087 0.000 1.029 4085 V CA -0.214 62.098 62.300 0.019 0.000 0.870 4085 V CB 1.226 33.008 31.823 -0.069 0.000 0.984 4085 V HN 0.761 nan 8.190 nan 0.000 0.451 4086 L N 5.770 127.093 121.223 0.167 0.000 2.313 4086 L HA 0.658 4.998 4.340 -0.001 0.000 0.283 4086 L C -0.592 176.371 176.870 0.156 0.000 1.013 4086 L CA -0.606 54.330 54.840 0.161 0.000 0.816 4086 L CB 1.869 44.087 42.059 0.265 0.000 1.236 4086 L HN 0.356 nan 8.230 nan 0.000 0.419 4087 V N 3.753 123.707 119.914 0.067 0.000 2.555 4087 V HA 0.554 4.673 4.120 -0.001 0.000 0.302 4087 V C -0.398 175.790 176.094 0.156 0.000 1.038 4087 V CA -0.579 61.767 62.300 0.077 0.000 0.887 4087 V CB 1.611 33.434 31.823 -0.001 0.000 0.991 4087 V HN 0.589 nan 8.190 nan 0.000 0.434 4088 F N 1.022 121.016 119.950 0.074 0.000 2.640 4088 F HA 0.822 5.349 4.527 -0.000 0.000 0.324 4088 F C -0.821 175.038 175.800 0.099 0.000 1.077 4088 F CA -1.124 56.932 58.000 0.093 0.000 0.965 4088 F CB 1.676 40.766 39.000 0.151 0.000 1.351 4088 F HN 0.413 nan 8.300 nan 0.000 0.487 4089 D N 1.420 121.904 120.400 0.140 0.000 2.349 4089 D HA 0.226 4.865 4.640 -0.001 0.000 0.232 4089 D C 1.027 177.399 176.300 0.120 0.000 1.071 4089 D CA -0.494 53.515 54.000 0.016 0.000 0.832 4089 D CB 2.051 42.901 40.800 0.084 0.000 1.086 4089 D HN 0.660 nan 8.370 nan 0.000 0.504 4090 V N 2.215 122.109 119.914 -0.034 0.000 2.867 4090 V HA -0.139 3.980 4.120 -0.001 0.000 0.260 4090 V C 1.602 177.762 176.094 0.110 0.000 1.099 4090 V CA 2.171 64.540 62.300 0.115 0.000 1.122 4090 V CB -1.439 30.404 31.823 0.032 0.000 0.708 4090 V HN 0.690 nan 8.190 nan 0.000 0.490 4091 T N -2.472 112.126 114.554 0.075 0.000 3.107 4091 T HA 0.546 4.896 4.350 -0.001 0.000 0.249 4091 T C 0.727 175.472 174.700 0.074 0.000 1.096 4091 T CA 0.509 62.644 62.100 0.059 0.000 1.012 4091 T CB 0.030 68.919 68.868 0.035 0.000 0.977 4091 T HN 1.076 nan 8.240 nan 0.000 0.527 4092 A N 2.209 125.099 122.820 0.117 0.000 2.709 4092 A HA 0.682 5.002 4.320 -0.001 0.000 0.332 4092 A C -1.951 175.727 177.584 0.157 0.000 1.241 4092 A CA -1.556 50.552 52.037 0.118 0.000 0.782 4092 A CB 1.189 20.256 19.000 0.110 0.000 1.109 4092 A HN 0.091 nan 8.150 nan 0.000 0.472 4093 P HA -0.192 nan 4.420 nan 0.000 0.217 4093 P C 1.095 178.466 177.300 0.119 0.000 1.148 4093 P CA 1.521 64.689 63.100 0.113 0.000 0.828 4093 P CB 0.041 31.777 31.700 0.061 0.000 0.783 4094 N N -1.256 117.499 118.700 0.092 0.000 2.223 4094 N HA -0.124 4.616 4.740 -0.001 0.000 0.185 4094 N C 1.607 177.170 175.510 0.088 0.000 1.016 4094 N CA 1.594 54.685 53.050 0.069 0.000 0.863 4094 N CB -0.463 38.058 38.487 0.057 0.000 0.983 4094 N HN 0.308 nan 8.380 nan 0.000 0.429 4095 T N -1.804 112.839 114.554 0.149 0.000 2.995 4095 T HA -0.091 4.259 4.350 -0.001 0.000 0.269 4095 T C 1.517 176.319 174.700 0.170 0.000 1.091 4095 T CA 0.370 62.591 62.100 0.201 0.000 1.128 4095 T CB -0.399 68.620 68.868 0.252 0.000 0.891 4095 T HN 0.245 nan 8.240 nan 0.000 0.492 4096 F N 1.873 121.768 119.950 -0.092 0.000 2.234 4096 F HA 0.297 4.824 4.527 -0.000 0.000 0.296 4096 F C 2.196 177.732 175.800 -0.440 0.000 1.089 4096 F CA 0.540 58.231 58.000 -0.515 0.000 1.343 4096 F CB 0.020 38.587 39.000 -0.722 0.000 1.040 4096 F HN -0.030 nan 8.300 nan 0.000 0.498 4097 K N -0.275 119.965 120.400 -0.266 0.000 2.362 4097 K HA -0.085 4.235 4.320 -0.001 0.000 0.200 4097 K C 1.598 178.026 176.600 -0.286 0.000 1.046 4097 K CA 1.520 57.620 56.287 -0.311 0.000 0.952 4097 K CB -0.382 32.054 32.500 -0.106 0.000 0.753 4097 K HN 0.391 nan 8.250 nan 0.000 0.466 4098 T N -1.480 112.961 114.554 -0.188 0.000 3.107 4098 T HA 0.150 4.500 4.350 -0.001 0.000 0.249 4098 T C 1.706 176.359 174.700 -0.078 0.000 1.096 4098 T CA -0.072 61.960 62.100 -0.113 0.000 1.012 4098 T CB -0.127 68.751 68.868 0.017 0.000 0.977 4098 T HN 0.028 nan 8.240 nan 0.000 0.527 4099 L N 1.021 122.068 121.223 -0.293 0.000 2.079 4099 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 4099 L C 2.596 179.459 176.870 -0.012 0.000 1.081 4099 L CA 1.438 56.116 54.840 -0.270 0.000 0.752 4099 L CB -0.570 40.841 42.059 -1.080 0.000 0.896 4099 L HN 0.241 nan 8.230 nan 0.000 0.433 4100 D N -0.755 119.647 120.400 0.003 0.000 2.144 4100 D HA -0.184 4.455 4.640 -0.001 0.000 0.199 4100 D C 2.356 178.696 176.300 0.067 0.000 0.984 4100 D CA 1.625 55.738 54.000 0.189 0.000 0.834 4100 D CB 0.128 41.022 40.800 0.156 0.000 0.955 4100 D HN 0.194 nan 8.370 nan 0.000 0.465 4101 S N -0.691 114.983 115.700 -0.043 0.000 2.368 4101 S HA -0.151 4.318 4.470 -0.001 0.000 0.224 4101 S C 1.907 176.448 174.600 -0.098 0.000 1.029 4101 S CA 0.958 59.073 58.200 -0.142 0.000 0.988 4101 S CB -0.382 62.641 63.200 -0.294 0.000 0.838 4101 S HN 0.363 nan 8.310 nan 0.000 0.462 4102 W N 1.512 122.844 121.300 0.053 0.000 2.388 4102 W HA 0.116 4.776 4.660 -0.001 0.000 0.294 4102 W C 2.817 179.452 176.519 0.193 0.000 1.212 4102 W CA 0.746 58.167 57.345 0.126 0.000 1.271 4102 W CB -0.227 29.312 29.460 0.130 0.000 1.126 4102 W HN 0.252 nan 8.180 nan 0.000 0.535 4103 R N 0.701 121.419 120.500 0.365 0.000 2.081 4103 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 4103 R C 1.513 177.962 176.300 0.247 0.000 1.131 4103 R CA 2.137 58.377 56.100 0.232 0.000 0.960 4103 R CB -0.429 29.840 30.300 -0.051 0.000 0.856 4103 R HN 0.022 nan 8.270 nan 0.000 0.436 4104 D N 0.108 120.590 120.400 0.137 0.000 2.144 4104 D HA -0.167 4.473 4.640 -0.001 0.000 0.200 4104 D C 1.726 178.064 176.300 0.063 0.000 0.978 4104 D CA 1.292 55.335 54.000 0.072 0.000 0.833 4104 D CB -0.162 40.641 40.800 0.004 0.000 0.961 4104 D HN 0.355 nan 8.370 nan 0.000 0.470 4105 E N 0.144 120.394 120.200 0.084 0.000 2.077 4105 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 4105 E C 1.881 178.484 176.600 0.004 0.000 0.989 4105 E CA 0.787 57.198 56.400 0.018 0.000 0.800 4105 E CB -0.569 29.169 29.700 0.062 0.000 0.746 4105 E HN 0.289 nan 8.360 nan 0.000 0.452 4106 F N 0.704 120.730 119.950 0.127 0.000 2.102 4106 F HA -0.077 4.450 4.527 -0.001 0.000 0.298 4106 F C 1.834 177.621 175.800 -0.021 0.000 1.105 4106 F CA 1.550 59.630 58.000 0.134 0.000 1.239 4106 F CB -0.226 38.989 39.000 0.359 0.000 0.991 4106 F HN 0.054 nan 8.300 nan 0.000 0.474 4107 L N -0.030 121.263 121.223 0.117 0.000 2.083 4107 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 4107 L C 2.471 179.197 176.870 -0.240 0.000 1.083 4107 L CA 1.397 56.198 54.840 -0.064 0.000 0.752 4107 L CB -0.677 41.445 42.059 0.104 0.000 0.899 4107 L HN 0.221 nan 8.230 nan 0.000 0.433 4108 I N -0.767 119.682 120.570 -0.200 0.000 2.202 4108 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 4108 I C 2.617 178.531 176.117 -0.338 0.000 1.091 4108 I CA 1.067 62.232 61.300 -0.224 0.000 1.368 4108 I CB -0.256 37.638 38.000 -0.175 0.000 1.058 4108 I HN 0.346 nan 8.210 nan 0.000 0.410 4109 Q N 0.427 119.926 119.800 -0.503 0.000 2.187 4109 Q HA 0.007 4.347 4.340 -0.001 0.000 0.199 4109 Q C 2.290 177.945 176.000 -0.575 0.000 0.957 4109 Q CA 1.510 56.938 55.803 -0.625 0.000 0.857 4109 Q CB -0.292 27.779 28.738 -1.112 0.000 0.929 4109 Q HN 0.538 nan 8.270 nan 0.000 0.453 4110 A N 0.489 122.874 122.820 -0.724 0.000 2.030 4110 A HA 0.062 4.381 4.320 -0.001 0.000 0.215 4110 A C 0.954 178.279 177.584 -0.431 0.000 1.164 4110 A CA 0.517 52.165 52.037 -0.647 0.000 0.697 4110 A CB 0.090 18.383 19.000 -1.179 0.000 0.827 4110 A HN 0.194 nan 8.150 nan 0.000 0.457 4111 S N 0.491 115.958 115.700 -0.389 0.000 3.550 4111 S HA -0.092 4.378 4.470 -0.001 0.000 0.372 4111 S C -2.097 172.391 174.600 -0.187 0.000 0.966 4111 S CA 0.614 58.672 58.200 -0.238 0.000 1.229 4111 S CB -1.598 61.493 63.200 -0.180 0.000 0.917 4111 S HN 0.742 nan 8.310 nan 0.000 0.496 4112 P HA 0.182 nan 4.420 nan 0.000 0.272 4112 P C 0.900 178.172 177.300 -0.047 0.000 1.223 4112 P CA -0.583 62.462 63.100 -0.093 0.000 0.784 4112 P CB 0.731 32.376 31.700 -0.091 0.000 0.923 4113 R N 1.232 121.704 120.500 -0.046 0.000 2.081 4113 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 4113 R C 0.280 176.543 176.300 -0.060 0.000 1.131 4113 R CA 1.561 57.602 56.100 -0.098 0.000 0.960 4113 R CB -0.164 29.996 30.300 -0.233 0.000 0.856 4113 R HN 0.456 nan 8.270 nan 0.000 0.436 4114 D N 0.169 120.563 120.400 -0.010 0.000 2.483 4114 D HA 0.154 4.793 4.640 -0.001 0.000 0.281 4114 D C -1.718 174.639 176.300 0.096 0.000 1.174 4114 D CA -2.452 51.560 54.000 0.020 0.000 0.938 4114 D CB 1.370 42.170 40.800 0.001 0.000 1.002 4114 D HN 0.062 nan 8.370 nan 0.000 0.501 4115 P HA -0.177 nan 4.420 nan 0.000 0.216 4115 P C 0.925 178.357 177.300 0.220 0.000 1.150 4115 P CA 0.943 64.143 63.100 0.166 0.000 0.843 4115 P CB 0.540 32.300 31.700 0.099 0.000 0.787 4116 E N -0.530 119.745 120.200 0.124 0.000 2.338 4116 E HA -0.064 4.286 4.350 -0.001 0.000 0.197 4116 E C 1.226 177.895 176.600 0.115 0.000 1.007 4116 E CA 0.582 57.041 56.400 0.098 0.000 0.849 4116 E CB -0.522 29.194 29.700 0.026 0.000 0.774 4116 E HN 0.384 nan 8.360 nan 0.000 0.506 4117 N N -0.251 118.524 118.700 0.125 0.000 2.205 4117 N HA 0.001 4.740 4.740 -0.001 0.000 0.201 4117 N C -0.069 175.500 175.510 0.098 0.000 1.128 4117 N CA -0.181 52.921 53.050 0.087 0.000 0.867 4117 N CB 0.188 38.699 38.487 0.040 0.000 0.996 4117 N HN 0.056 nan 8.380 nan 0.000 0.503 4118 F N 4.230 124.219 119.950 0.065 0.000 2.529 4118 F HA 0.170 4.697 4.527 -0.001 0.000 0.365 4118 F C -1.843 173.920 175.800 -0.062 0.000 1.102 4118 F CA -1.738 56.259 58.000 -0.006 0.000 1.271 4118 F CB 0.651 39.655 39.000 0.007 0.000 1.120 4118 F HN -0.054 nan 8.300 nan 0.000 0.579 4119 P HA 0.149 nan 4.420 nan 0.000 0.276 4119 P C -1.272 175.807 177.300 -0.369 0.000 1.264 4119 P CA 0.368 63.210 63.100 -0.429 0.000 0.769 4119 P CB 0.092 31.527 31.700 -0.441 0.000 0.840 4120 F N 2.052 122.012 119.950 0.017 0.000 2.522 4120 F HA 0.523 5.050 4.527 -0.001 0.000 0.324 4120 F C 0.244 176.080 175.800 0.060 0.000 1.077 4120 F CA -0.830 57.202 58.000 0.052 0.000 0.944 4120 F CB 2.041 41.103 39.000 0.104 0.000 1.175 4120 F HN -0.002 nan 8.300 nan 0.000 0.468 4121 V N 3.092 123.162 119.914 0.259 0.000 2.638 4121 V HA 0.490 4.610 4.120 -0.001 0.000 0.306 4121 V C -0.908 175.356 176.094 0.284 0.000 1.052 4121 V CA -0.851 61.590 62.300 0.235 0.000 0.885 4121 V CB 2.016 33.904 31.823 0.108 0.000 0.999 4121 V HN 0.482 nan 8.190 nan 0.000 0.424 4122 V N 5.997 126.143 119.914 0.387 0.000 2.435 4122 V HA 0.541 4.661 4.120 -0.001 0.000 0.290 4122 V C -0.345 176.011 176.094 0.436 0.000 1.030 4122 V CA -0.524 62.055 62.300 0.465 0.000 0.881 4122 V CB 1.718 33.925 31.823 0.641 0.000 0.983 4122 V HN 0.638 nan 8.190 nan 0.000 0.445 4123 L N 4.212 125.607 121.223 0.288 0.000 2.319 4123 L HA 0.649 4.989 4.340 -0.001 0.000 0.281 4123 L C 0.651 177.456 176.870 -0.107 0.000 1.005 4123 L CA -0.474 54.416 54.840 0.083 0.000 0.828 4123 L CB 1.719 43.763 42.059 -0.024 0.000 1.227 4123 L HN 0.761 nan 8.230 nan 0.000 0.415 4124 G N 2.599 111.246 108.800 -0.255 0.000 2.457 4124 G HA2 0.163 4.123 3.960 -0.001 0.000 0.316 4124 G HA3 0.163 4.123 3.960 -0.001 0.000 0.316 4124 G C -0.543 174.073 174.900 -0.474 0.000 1.030 4124 G CA -0.298 44.292 45.100 -0.849 0.000 1.073 4124 G HN 0.696 nan 8.290 nan 0.000 0.430 4125 N N 1.625 120.060 118.700 -0.442 0.000 2.476 4125 N HA 0.259 4.998 4.740 -0.001 0.000 0.276 4125 N C 0.061 175.480 175.510 -0.152 0.000 1.204 4125 N CA -0.638 52.285 53.050 -0.212 0.000 0.974 4125 N CB 0.560 38.971 38.487 -0.127 0.000 1.204 4125 N HN 0.435 nan 8.380 nan 0.000 0.543 4126 K N 0.714 121.058 120.400 -0.093 0.000 3.218 4126 K HA -0.118 4.202 4.320 -0.001 0.000 0.276 4126 K C 1.059 177.623 176.600 -0.059 0.000 1.173 4126 K CA 0.507 56.757 56.287 -0.062 0.000 0.812 4126 K CB -2.069 30.413 32.500 -0.031 0.000 1.275 4126 K HN 0.624 nan 8.250 nan 0.000 0.504 4127 I N -1.522 119.006 120.570 -0.070 0.000 3.001 4127 I HA -0.161 4.009 4.170 -0.001 0.000 0.268 4127 I C 1.858 177.950 176.117 -0.042 0.000 1.267 4127 I CA 1.406 62.676 61.300 -0.050 0.000 1.472 4127 I CB -0.339 37.631 38.000 -0.051 0.000 1.089 4127 I HN 0.172 nan 8.210 nan 0.000 0.468 4128 D N 2.228 122.595 120.400 -0.056 0.000 2.264 4128 D HA -0.091 4.549 4.640 -0.001 0.000 0.208 4128 D C 1.072 177.351 176.300 -0.035 0.000 0.966 4128 D CA 0.476 54.444 54.000 -0.053 0.000 0.864 4128 D CB -0.196 40.555 40.800 -0.082 0.000 0.933 4128 D HN 0.418 nan 8.370 nan 0.000 0.499 4129 L N 1.034 122.241 121.223 -0.027 0.000 2.452 4129 L HA 0.080 4.420 4.340 -0.001 0.000 0.267 4129 L C 1.667 178.533 176.870 -0.007 0.000 1.188 4129 L CA -0.240 54.593 54.840 -0.012 0.000 0.821 4129 L CB 0.802 42.859 42.059 -0.004 0.000 1.102 4129 L HN -0.146 nan 8.230 nan 0.000 0.470 4130 E N 0.602 120.801 120.200 -0.002 0.000 2.230 4130 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 4130 E C 0.108 176.711 176.600 0.004 0.000 0.987 4130 E CA 0.508 56.908 56.400 0.000 0.000 0.841 4130 E CB 0.181 29.881 29.700 0.002 0.000 0.783 4130 E HN 0.466 nan 8.360 nan 0.000 0.481 4131 N N 1.968 120.673 118.700 0.007 0.000 3.271 4131 N HA 0.062 4.801 4.740 -0.001 0.000 0.303 4131 N C -0.588 174.930 175.510 0.014 0.000 1.415 4131 N CA -0.035 53.022 53.050 0.011 0.000 1.159 4131 N CB 0.256 38.751 38.487 0.013 0.000 1.432 4131 N HN 0.091 nan 8.380 nan 0.000 0.521 4132 R N 0.369 120.876 120.500 0.013 0.000 2.623 4132 R HA -0.004 4.336 4.340 -0.001 0.000 0.271 4132 R C 0.672 176.983 176.300 0.019 0.000 1.043 4132 R CA 0.793 56.904 56.100 0.019 0.000 1.083 4132 R CB 0.608 30.918 30.300 0.016 0.000 0.974 4132 R HN 0.348 nan 8.270 nan 0.000 0.436 4133 Q N 1.939 121.756 119.800 0.027 0.000 2.171 4133 Q HA 0.167 4.507 4.340 -0.001 0.000 0.250 4133 Q C -0.738 175.258 176.000 -0.007 0.000 0.791 4133 Q CA -0.087 55.725 55.803 0.015 0.000 0.950 4133 Q CB 1.603 30.355 28.738 0.025 0.000 1.151 4133 Q HN 0.368 nan 8.270 nan 0.000 0.480 4134 V N 1.899 121.815 119.914 0.002 0.000 2.350 4134 V HA 0.483 4.603 4.120 -0.001 0.000 0.276 4134 V C -0.009 176.040 176.094 -0.074 0.000 1.028 4134 V CA -0.641 61.604 62.300 -0.093 0.000 0.860 4134 V CB 1.044 32.819 31.823 -0.080 0.000 0.990 4134 V HN 0.205 nan 8.190 nan 0.000 0.453 4135 A N 3.995 126.743 122.820 -0.120 0.000 2.425 4135 A HA 0.365 4.685 4.320 -0.001 0.000 0.249 4135 A C 1.489 179.031 177.584 -0.069 0.000 1.084 4135 A CA 0.193 52.189 52.037 -0.068 0.000 0.781 4135 A CB 0.212 19.172 19.000 -0.067 0.000 1.019 4135 A HN 0.864 nan 8.150 nan 0.000 0.490 4136 T N 1.275 115.840 114.554 0.018 0.000 2.720 4136 T HA -0.187 4.162 4.350 -0.001 0.000 0.268 4136 T C 1.946 176.640 174.700 -0.009 0.000 1.037 4136 T CA 1.926 64.075 62.100 0.082 0.000 1.144 4136 T CB -0.203 68.744 68.868 0.133 0.000 0.864 4136 T HN 0.780 nan 8.240 nan 0.000 0.444 4137 K N 0.948 121.336 120.400 -0.020 0.000 2.103 4137 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 4137 K C 2.493 179.059 176.600 -0.055 0.000 1.048 4137 K CA 1.296 57.565 56.287 -0.030 0.000 0.930 4137 K CB -0.113 32.374 32.500 -0.022 0.000 0.716 4137 K HN 0.198 nan 8.250 nan 0.000 0.444 4138 R N 0.012 120.451 120.500 -0.103 0.000 2.075 4138 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 4138 R C 2.140 178.363 176.300 -0.128 0.000 1.126 4138 R CA 1.293 57.323 56.100 -0.117 0.000 0.963 4138 R CB -0.265 29.909 30.300 -0.209 0.000 0.858 4138 R HN 0.285 nan 8.270 nan 0.000 0.435 4139 A N 0.729 123.346 122.820 -0.339 0.000 1.930 4139 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 4139 A C 2.009 179.448 177.584 -0.241 0.000 1.175 4139 A CA 1.195 53.026 52.037 -0.342 0.000 0.627 4139 A CB -0.338 18.322 19.000 -0.567 0.000 0.815 4139 A HN 0.485 nan 8.150 nan 0.000 0.443 4140 Q N -0.535 119.113 119.800 -0.253 0.000 2.167 4140 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 4140 Q C 2.376 178.410 176.000 0.058 0.000 0.970 4140 Q CA 1.144 56.891 55.803 -0.094 0.000 0.855 4140 Q CB -0.374 28.357 28.738 -0.012 0.000 0.911 4140 Q HN 0.674 nan 8.270 nan 0.000 0.438 4141 A N 0.442 123.305 122.820 0.073 0.000 1.902 4141 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 4141 A C 1.727 179.421 177.584 0.184 0.000 1.181 4141 A CA 1.207 53.316 52.037 0.121 0.000 0.623 4141 A CB -0.967 18.089 19.000 0.093 0.000 0.818 4141 A HN 0.628 nan 8.150 nan 0.000 0.443 4142 W N 0.123 121.456 121.300 0.054 0.000 2.358 4142 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 4142 W C 2.322 178.837 176.519 -0.006 0.000 1.208 4142 W CA 1.793 59.151 57.345 0.022 0.000 1.274 4142 W CB -0.584 28.894 29.460 0.030 0.000 1.138 4142 W HN 0.363 nan 8.180 nan 0.000 0.515 4143 C N -0.922 118.489 119.300 0.186 0.000 2.429 4143 C HA -0.216 4.243 4.460 -0.001 0.000 0.277 4143 C C 2.512 177.454 174.990 -0.081 0.000 1.262 4143 C CA 1.272 60.310 59.018 0.032 0.000 1.733 4143 C CB -1.786 26.058 27.740 0.173 0.000 2.010 4143 C HN 0.514 nan 8.230 nan 0.000 0.483 4144 Y N 2.374 122.623 120.300 -0.085 0.000 2.224 4144 Y HA -0.208 4.341 4.550 -0.001 0.000 0.289 4144 Y C 2.693 178.506 175.900 -0.146 0.000 1.146 4144 Y CA 1.930 59.978 58.100 -0.086 0.000 1.182 4144 Y CB -0.224 38.207 38.460 -0.048 0.000 0.983 4144 Y HN 0.419 nan 8.280 nan 0.000 0.524 4145 S N -0.635 114.942 115.700 -0.205 0.000 2.474 4145 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 4145 S C 1.062 175.402 174.600 -0.433 0.000 0.997 4145 S CA 0.571 58.592 58.200 -0.298 0.000 0.949 4145 S CB -0.228 62.829 63.200 -0.238 0.000 0.766 4145 S HN 0.218 nan 8.310 nan 0.000 0.517 4146 K N 2.236 122.313 120.400 -0.537 0.000 3.129 4146 K HA 0.254 4.574 4.320 -0.001 0.000 0.241 4146 K C 0.041 176.438 176.600 -0.339 0.000 1.239 4146 K CA -0.189 55.784 56.287 -0.524 0.000 1.239 4146 K CB -0.845 31.187 32.500 -0.781 0.000 1.347 4146 K HN 0.377 nan 8.250 nan 0.000 0.435 4147 N N 2.174 120.673 118.700 -0.335 0.000 2.758 4147 N HA -0.240 4.499 4.740 -0.001 0.000 0.248 4147 N C -0.753 174.615 175.510 -0.238 0.000 1.076 4147 N CA 0.826 53.713 53.050 -0.271 0.000 0.696 4147 N CB -1.489 36.912 38.487 -0.143 0.000 0.979 4147 N HN 0.543 nan 8.380 nan 0.000 0.550 4148 N N -0.941 117.559 118.700 -0.333 0.000 2.708 4148 N HA -0.202 4.537 4.740 -0.001 0.000 0.255 4148 N C -0.287 175.205 175.510 -0.030 0.000 1.046 4148 N CA 1.263 54.213 53.050 -0.166 0.000 0.715 4148 N CB -1.285 37.127 38.487 -0.125 0.000 0.895 4148 N HN 0.663 nan 8.380 nan 0.000 0.545 4149 I N -2.005 118.559 120.570 -0.010 0.000 2.532 4149 I HA 0.601 4.771 4.170 -0.001 0.000 0.292 4149 I C -1.784 174.409 176.117 0.126 0.000 1.014 4149 I CA -2.070 59.279 61.300 0.082 0.000 1.340 4149 I CB 0.830 38.908 38.000 0.131 0.000 1.422 4149 I HN -0.045 nan 8.210 nan 0.000 0.528 4150 P HA 0.057 nan 4.420 nan 0.000 0.268 4150 P C -1.460 175.939 177.300 0.164 0.000 1.205 4150 P CA 0.462 63.614 63.100 0.085 0.000 0.771 4150 P CB 0.136 31.913 31.700 0.129 0.000 0.858 4151 Y N 3.687 123.881 120.300 -0.176 0.000 2.391 4151 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 4151 Y C -1.650 174.030 175.900 -0.366 0.000 0.965 4151 Y CA -1.262 56.796 58.100 -0.070 0.000 1.067 4151 Y CB 0.951 39.445 38.460 0.056 0.000 1.199 4151 Y HN 0.203 nan 8.280 nan 0.000 0.450 4152 F N 3.464 123.107 119.950 -0.511 0.000 2.565 4152 F HA 0.462 4.988 4.527 -0.001 0.000 0.313 4152 F C -0.402 174.955 175.800 -0.739 0.000 1.091 4152 F CA -0.957 56.720 58.000 -0.538 0.000 0.915 4152 F CB 2.066 40.910 39.000 -0.261 0.000 1.208 4152 F HN 0.378 nan 8.300 nan 0.000 0.453 4153 E N 1.847 121.809 120.200 -0.396 0.000 2.134 4153 E HA 0.453 4.802 4.350 -0.001 0.000 0.278 4153 E C -0.632 175.891 176.600 -0.127 0.000 0.959 4153 E CA -0.520 55.707 56.400 -0.289 0.000 0.783 4153 E CB 1.838 31.421 29.700 -0.195 0.000 1.095 4153 E HN 0.682 nan 8.360 nan 0.000 0.399 4154 T N -0.714 113.767 114.554 -0.123 0.000 2.916 4154 T HA 0.545 4.895 4.350 -0.001 0.000 0.292 4154 T C -0.285 174.363 174.700 -0.086 0.000 1.064 4154 T CA -0.943 61.107 62.100 -0.084 0.000 1.011 4154 T CB 1.887 70.710 68.868 -0.074 0.000 1.152 4154 T HN 0.191 nan 8.240 nan 0.000 0.510 4155 S N -0.476 115.179 115.700 -0.076 0.000 2.779 4155 S HA 0.595 5.065 4.470 -0.001 0.000 0.293 4155 S C 0.970 175.502 174.600 -0.113 0.000 1.150 4155 S CA -0.199 57.940 58.200 -0.102 0.000 1.057 4155 S CB 0.660 63.788 63.200 -0.119 0.000 1.021 4155 S HN 1.077 nan 8.310 nan 0.000 0.485 4156 A N 4.957 127.716 122.820 -0.102 0.000 1.968 4156 A HA 0.041 4.361 4.320 -0.001 0.000 0.217 4156 A C 1.974 179.346 177.584 -0.355 0.000 1.169 4156 A CA 1.338 53.335 52.037 -0.067 0.000 0.638 4156 A CB -0.390 18.685 19.000 0.125 0.000 0.812 4156 A HN 0.801 nan 8.150 nan 0.000 0.446 4157 K N -0.096 119.854 120.400 -0.750 0.000 2.026 4157 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 4157 K C 1.244 177.464 176.600 -0.632 0.000 1.048 4157 K CA 1.736 57.174 56.287 -1.415 0.000 0.929 4157 K CB -0.120 31.759 32.500 -1.034 0.000 0.713 4157 K HN 0.529 nan 8.250 nan 0.000 0.439 4158 E N -0.591 119.402 120.200 -0.346 0.000 2.465 4158 E HA 0.171 4.520 4.350 -0.001 0.000 0.195 4158 E C -0.505 176.021 176.600 -0.123 0.000 1.028 4158 E CA 0.260 56.546 56.400 -0.191 0.000 0.899 4158 E CB 0.725 30.344 29.700 -0.135 0.000 1.032 4158 E HN 0.433 nan 8.360 nan 0.000 0.468 4159 A N 1.332 124.079 122.820 -0.123 0.000 2.610 4159 A HA -0.220 4.099 4.320 -0.001 0.000 0.299 4159 A C 0.038 177.598 177.584 -0.039 0.000 1.487 4159 A CA 0.602 52.607 52.037 -0.054 0.000 0.743 4159 A CB -2.243 16.740 19.000 -0.029 0.000 1.070 4159 A HN 0.345 nan 8.150 nan 0.000 0.439 4160 I N 0.126 120.666 120.570 -0.049 0.000 2.330 4160 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 4160 I C 1.062 177.163 176.117 -0.028 0.000 1.001 4160 I CA -0.440 60.839 61.300 -0.036 0.000 1.193 4160 I CB 1.057 39.030 38.000 -0.045 0.000 1.345 4160 I HN 0.455 nan 8.210 nan 0.000 0.461 4161 N N 3.476 122.168 118.700 -0.014 0.000 2.828 4161 N HA -0.155 4.585 4.740 -0.001 0.000 0.248 4161 N C 0.837 176.309 175.510 -0.064 0.000 1.044 4161 N CA 0.829 53.868 53.050 -0.019 0.000 0.851 4161 N CB -0.684 37.809 38.487 0.009 0.000 1.136 4161 N HN 0.422 nan 8.380 nan 0.000 0.572 4162 V N 0.312 120.217 119.914 -0.015 0.000 2.323 4162 V HA -0.123 3.997 4.120 -0.001 0.000 0.244 4162 V C 2.147 178.271 176.094 0.050 0.000 1.041 4162 V CA 1.701 64.023 62.300 0.036 0.000 1.025 4162 V CB -0.169 31.709 31.823 0.091 0.000 0.656 4162 V HN 0.221 nan 8.190 nan 0.000 0.451 4163 E N 0.225 120.465 120.200 0.066 0.000 2.085 4163 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 4163 E C 2.271 178.863 176.600 -0.013 0.000 0.994 4163 E CA 1.323 57.782 56.400 0.098 0.000 0.801 4163 E CB -0.332 29.425 29.700 0.095 0.000 0.743 4163 E HN 0.613 nan 8.360 nan 0.000 0.453 4164 Q N 0.446 120.198 119.800 -0.081 0.000 2.079 4164 Q HA -0.011 4.329 4.340 -0.001 0.000 0.200 4164 Q C 2.087 177.795 176.000 -0.486 0.000 0.974 4164 Q CA 1.688 57.401 55.803 -0.149 0.000 0.840 4164 Q CB -0.634 28.078 28.738 -0.044 0.000 0.898 4164 Q HN 0.304 nan 8.270 nan 0.000 0.430 4165 A N -0.332 122.020 122.820 -0.780 0.000 1.877 4165 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 4165 A C 1.818 178.910 177.584 -0.820 0.000 1.186 4165 A CA 1.200 52.406 52.037 -1.385 0.000 0.620 4165 A CB -0.848 17.534 19.000 -1.031 0.000 0.822 4165 A HN 0.372 nan 8.150 nan 0.000 0.443 4166 F N 0.198 119.801 119.950 -0.578 0.000 2.451 4166 F HA -0.119 4.407 4.527 -0.000 0.000 0.299 4166 F C 2.628 178.240 175.800 -0.314 0.000 1.101 4166 F CA 1.442 59.101 58.000 -0.567 0.000 1.436 4166 F CB -0.145 38.116 39.000 -1.232 0.000 1.074 4166 F HN 0.321 nan 8.300 nan 0.000 0.553 4167 Q N -0.702 119.039 119.800 -0.099 0.000 2.079 4167 Q HA -0.145 4.195 4.340 -0.001 0.000 0.200 4167 Q C 2.173 178.152 176.000 -0.035 0.000 0.974 4167 Q CA 1.948 57.741 55.803 -0.018 0.000 0.840 4167 Q CB -0.345 28.393 28.738 0.000 0.000 0.898 4167 Q HN 0.273 nan 8.270 nan 0.000 0.430 4168 T N 1.054 115.554 114.554 -0.089 0.000 2.777 4168 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 4168 T C 1.838 176.506 174.700 -0.053 0.000 1.040 4168 T CA 0.797 62.892 62.100 -0.008 0.000 1.141 4168 T CB -0.132 68.823 68.868 0.145 0.000 0.868 4168 T HN 0.177 nan 8.240 nan 0.000 0.444 4169 I N 1.367 121.840 120.570 -0.161 0.000 2.208 4169 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 4169 I C 2.841 178.921 176.117 -0.062 0.000 1.097 4169 I CA 1.277 62.480 61.300 -0.161 0.000 1.363 4169 I CB -0.395 37.389 38.000 -0.360 0.000 1.051 4169 I HN 0.194 nan 8.210 nan 0.000 0.413 4170 A N 0.545 123.359 122.820 -0.010 0.000 1.930 4170 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 4170 A C 2.430 180.025 177.584 0.018 0.000 1.175 4170 A CA 1.608 53.670 52.037 0.042 0.000 0.627 4170 A CB -0.579 18.479 19.000 0.096 0.000 0.815 4170 A HN 0.376 nan 8.150 nan 0.000 0.443 4171 R N 0.148 120.653 120.500 0.009 0.000 2.066 4171 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 4171 R C 1.818 178.109 176.300 -0.014 0.000 1.131 4171 R CA 1.879 57.983 56.100 0.007 0.000 0.955 4171 R CB -0.473 29.837 30.300 0.016 0.000 0.851 4171 R HN 0.705 nan 8.270 nan 0.000 0.432 4172 N N -0.160 118.521 118.700 -0.032 0.000 2.244 4172 N HA -0.111 4.629 4.740 -0.001 0.000 0.183 4172 N C 1.738 177.182 175.510 -0.111 0.000 1.016 4172 N CA 0.742 53.750 53.050 -0.070 0.000 0.866 4172 N CB -0.053 38.389 38.487 -0.076 0.000 0.980 4172 N HN 0.297 nan 8.380 nan 0.000 0.430 4173 A N 1.409 124.176 122.820 -0.088 0.000 1.898 4173 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 4173 A C 2.131 179.686 177.584 -0.049 0.000 1.181 4173 A CA 0.880 52.867 52.037 -0.084 0.000 0.620 4173 A CB -0.635 18.351 19.000 -0.024 0.000 0.819 4173 A HN 0.208 nan 8.150 nan 0.000 0.442 4174 L N 0.255 121.466 121.223 -0.020 0.000 2.012 4174 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 4174 L C 2.333 179.194 176.870 -0.014 0.000 1.073 4174 L CA 2.735 57.573 54.840 -0.003 0.000 0.748 4174 L CB -0.642 41.423 42.059 0.010 0.000 0.891 4174 L HN 0.498 nan 8.230 nan 0.000 0.431 4175 K N -1.064 119.318 120.400 -0.029 0.000 2.063 4175 K HA -0.296 4.024 4.320 -0.001 0.000 0.208 4175 K C 2.226 178.800 176.600 -0.044 0.000 1.048 4175 K CA 1.876 58.145 56.287 -0.030 0.000 0.928 4175 K CB -0.188 32.289 32.500 -0.038 0.000 0.713 4175 K HN 0.428 nan 8.250 nan 0.000 0.442 4176 Q N 1.097 120.843 119.800 -0.090 0.000 2.079 4176 Q HA -0.180 4.160 4.340 -0.001 0.000 0.200 4176 Q C 1.961 177.941 176.000 -0.033 0.000 0.974 4176 Q CA 1.771 57.508 55.803 -0.110 0.000 0.840 4176 Q CB -0.155 28.428 28.738 -0.258 0.000 0.898 4176 Q HN 0.335 nan 8.270 nan 0.000 0.430 4177 E N -0.685 119.506 120.200 -0.015 0.000 2.072 4177 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 4177 E C 1.637 178.260 176.600 0.037 0.000 0.985 4177 E CA 1.718 58.131 56.400 0.023 0.000 0.801 4177 E CB -0.109 29.607 29.700 0.026 0.000 0.750 4177 E HN 0.472 nan 8.360 nan 0.000 0.452 4178 T N 1.022 115.594 114.554 0.029 0.000 2.746 4178 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 4178 T C 1.697 176.432 174.700 0.060 0.000 1.039 4178 T CA 1.668 63.793 62.100 0.042 0.000 1.142 4178 T CB -0.193 68.693 68.868 0.029 0.000 0.866 4178 T HN 0.155 nan 8.240 nan 0.000 0.444 4179 E N 1.021 121.251 120.200 0.051 0.000 2.072 4179 E HA -0.051 4.299 4.350 -0.001 0.000 0.190 4179 E C 2.139 178.811 176.600 0.119 0.000 0.982 4179 E CA 0.745 57.191 56.400 0.077 0.000 0.803 4179 E CB -0.682 29.047 29.700 0.048 0.000 0.755 4179 E HN 0.256 nan 8.360 nan 0.000 0.453 4180 V N 1.252 121.223 119.914 0.095 0.000 2.332 4180 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 4180 V C 2.209 178.392 176.094 0.149 0.000 1.055 4180 V CA 2.227 64.601 62.300 0.122 0.000 1.038 4180 V CB -0.522 31.355 31.823 0.090 0.000 0.651 4180 V HN 0.327 nan 8.190 nan 0.000 0.450 4181 E N -0.161 120.107 120.200 0.112 0.000 2.085 4181 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 4181 E C 2.253 178.930 176.600 0.129 0.000 0.994 4181 E CA 1.369 57.830 56.400 0.102 0.000 0.801 4181 E CB -0.199 29.551 29.700 0.084 0.000 0.743 4181 E HN 0.504 nan 8.360 nan 0.000 0.453 4182 L N -0.196 121.125 121.223 0.163 0.000 2.093 4182 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 4182 L C 2.478 179.477 176.870 0.215 0.000 1.085 4182 L CA 1.020 55.991 54.840 0.219 0.000 0.755 4182 L CB -0.361 41.814 42.059 0.194 0.000 0.904 4182 L HN 0.206 nan 8.230 nan 0.000 0.435 4183 Y N 1.089 121.445 120.300 0.093 0.000 2.224 4183 Y HA -0.228 4.321 4.550 -0.001 0.000 0.289 4183 Y C 2.482 178.406 175.900 0.040 0.000 1.146 4183 Y CA 1.514 59.658 58.100 0.073 0.000 1.182 4183 Y CB -0.098 38.395 38.460 0.055 0.000 0.983 4183 Y HN 0.240 nan 8.280 nan 0.000 0.524 4184 N N 0.279 119.038 118.700 0.098 0.000 2.216 4184 N HA -0.130 4.610 4.740 -0.001 0.000 0.183 4184 N C 1.463 176.889 175.510 -0.141 0.000 1.017 4184 N CA 1.767 54.815 53.050 -0.004 0.000 0.861 4184 N CB -0.162 38.352 38.487 0.043 0.000 0.986 4184 N HN 0.607 nan 8.380 nan 0.000 0.428 4185 E N -0.879 119.222 120.200 -0.165 0.000 2.140 4185 E HA 0.071 4.420 4.350 -0.001 0.000 0.191 4185 E C -0.270 175.892 176.600 -0.731 0.000 0.973 4185 E CA 0.557 56.690 56.400 -0.444 0.000 0.829 4185 E CB 0.179 29.583 29.700 -0.494 0.000 0.781 4185 E HN 0.202 nan 8.360 nan 0.000 0.466 4186 F N 1.944 121.832 119.950 -0.103 0.000 2.660 4186 F HA 0.290 4.816 4.527 -0.001 0.000 0.352 4186 F C -2.349 173.331 175.800 -0.201 0.000 1.257 4186 F CA -2.496 55.434 58.000 -0.117 0.000 1.200 4186 F CB 1.112 40.079 39.000 -0.056 0.000 1.473 4186 F HN -0.186 nan 8.300 nan 0.000 0.561 4187 P HA 0.035 nan 4.420 nan 0.000 0.268 4187 P C -0.313 176.897 177.300 -0.150 0.000 1.205 4187 P CA 0.007 62.781 63.100 -0.544 0.000 0.771 4187 P CB 1.013 32.284 31.700 -0.716 0.000 0.858 4188 E N 3.715 123.909 120.200 -0.009 0.000 2.383 4188 E HA 0.195 4.545 4.350 -0.001 0.000 0.264 4188 E C -1.604 175.036 176.600 0.065 0.000 1.050 4188 E CA -1.574 54.876 56.400 0.083 0.000 0.896 4188 E CB -0.366 29.427 29.700 0.156 0.000 0.982 4188 E HN 0.464 nan 8.360 nan 0.000 0.424 4189 P HA 0.146 nan 4.420 nan 0.000 0.270 4189 P C -0.407 176.925 177.300 0.053 0.000 1.223 4189 P CA 0.126 63.249 63.100 0.039 0.000 0.785 4189 P CB 0.911 32.629 31.700 0.029 0.000 0.923 4190 I N 0.000 120.596 120.570 0.044 0.000 2.984 4190 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 4190 I CA 0.000 61.327 61.300 0.045 0.000 1.566 4190 I CB 0.000 38.029 38.000 0.048 0.000 1.214 4190 I HN 0.000 nan 8.210 nan 0.000 0.494