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 1oga_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLLEQSPQFL SIQEGENLTV YcNSSSVFSS LQWYRQEPGE GPVLLVTVVT DATA SEQUENCE GGEVKKLKRL TFQFGDARKD SSLHITAAQP GDTGLYLcAG AGSQGNLIFG DATA SEQUENCE KGTKLSVKPN IQNPDPAVYQ LRDSKSSDKS VcLFTDFDSQ TNVSQSKDSD DATA SEQUENCE VYITDKTVLD MRSMDFKSNS AVAWSNKSDF AcANAFNNSI IPEDTFFPSP 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.083 176.000 0.139 0.000 1.003 3 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 3 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 4 L N 2.134 123.469 121.223 0.188 0.000 2.371 4 L HA 0.720 5.061 4.340 0.001 0.000 0.262 4 L C -1.145 175.838 176.870 0.188 0.000 1.006 4 L CA -0.900 54.035 54.840 0.157 0.000 0.818 4 L CB 2.005 44.123 42.059 0.099 0.000 1.354 4 L HN 0.427 nan 8.230 nan 0.000 0.415 5 L N 2.053 123.322 121.223 0.076 0.000 2.409 5 L HA 0.461 4.802 4.340 0.001 0.000 0.272 5 L C -0.751 176.118 176.870 -0.002 0.000 0.980 5 L CA -0.310 54.519 54.840 -0.018 0.000 0.826 5 L CB 2.446 44.386 42.059 -0.198 0.000 1.268 5 L HN 0.627 nan 8.230 nan 0.000 0.407 6 E N 3.941 124.152 120.200 0.019 0.000 2.145 6 E HA 0.341 4.692 4.350 0.001 0.000 0.270 6 E C -1.236 175.394 176.600 0.050 0.000 0.906 6 E CA -0.544 55.878 56.400 0.036 0.000 0.761 6 E CB 1.500 31.230 29.700 0.050 0.000 1.116 6 E HN 0.532 nan 8.360 nan 0.000 0.408 7 Q N 1.948 121.780 119.800 0.052 0.000 2.282 7 Q HA 0.448 4.789 4.340 0.001 0.000 0.260 7 Q C -1.190 174.879 176.000 0.115 0.000 0.964 7 Q CA -0.645 55.218 55.803 0.100 0.000 0.880 7 Q CB 2.224 31.012 28.738 0.083 0.000 1.286 7 Q HN 0.414 nan 8.270 nan 0.000 0.445 8 S N 2.816 118.630 115.700 0.191 0.000 2.540 8 S HA 0.585 5.056 4.470 0.001 0.000 0.275 8 S C -2.577 172.191 174.600 0.281 0.000 1.123 8 S CA -1.071 57.238 58.200 0.181 0.000 0.907 8 S CB 1.981 65.260 63.200 0.132 0.000 1.081 8 S HN 0.457 nan 8.310 nan 0.000 0.476 9 P HA 0.316 nan 4.420 nan 0.000 0.278 9 P C -0.102 177.234 177.300 0.060 0.000 1.266 9 P CA -0.459 62.718 63.100 0.129 0.000 0.807 9 P CB 0.849 32.633 31.700 0.140 0.000 1.094 10 Q N -0.608 119.199 119.800 0.012 0.000 2.119 10 Q HA 0.017 4.358 4.340 0.001 0.000 0.201 10 Q C -0.060 175.630 176.000 -0.518 0.000 0.972 10 Q CA 1.495 57.152 55.803 -0.243 0.000 0.847 10 Q CB -0.182 28.416 28.738 -0.233 0.000 0.903 10 Q HN 0.460 nan 8.270 nan 0.000 0.433 11 F N -0.564 119.435 119.950 0.081 0.000 2.588 11 F HA 0.512 5.040 4.527 0.002 0.000 0.310 11 F C -0.814 175.025 175.800 0.065 0.000 1.082 11 F CA -1.218 56.826 58.000 0.074 0.000 0.929 11 F CB 1.762 40.799 39.000 0.061 0.000 1.254 11 F HN -0.192 nan 8.300 nan 0.000 0.455 12 L N 2.029 123.393 121.223 0.234 0.000 2.505 12 L HA 0.667 5.008 4.340 0.001 0.000 0.266 12 L C -1.068 175.871 176.870 0.115 0.000 0.954 12 L CA -0.206 54.716 54.840 0.137 0.000 0.852 12 L CB 2.036 44.139 42.059 0.073 0.000 1.282 12 L HN 0.538 nan 8.230 nan 0.000 0.403 13 S N 5.918 121.670 115.700 0.086 0.000 2.552 13 S HA 0.902 5.373 4.470 0.001 0.000 0.314 13 S C -0.704 173.917 174.600 0.034 0.000 1.099 13 S CA -0.514 57.724 58.200 0.063 0.000 1.070 13 S CB 0.480 63.716 63.200 0.061 0.000 0.998 13 S HN 0.644 nan 8.310 nan 0.000 0.474 14 I N 1.043 121.623 120.570 0.018 0.000 3.095 14 I HA 0.615 4.786 4.170 0.001 0.000 0.310 14 I C -0.886 175.227 176.117 -0.007 0.000 1.196 14 I CA -1.136 60.163 61.300 -0.001 0.000 0.985 14 I CB 1.753 39.739 38.000 -0.023 0.000 1.250 14 I HN 0.315 nan 8.210 nan 0.000 0.446 15 Q N 2.404 122.196 119.800 -0.013 0.000 2.293 15 Q HA 0.214 4.555 4.340 0.001 0.000 0.251 15 Q C -0.452 175.531 176.000 -0.029 0.000 0.930 15 Q CA -0.204 55.588 55.803 -0.019 0.000 0.893 15 Q CB 1.452 30.179 28.738 -0.017 0.000 1.215 15 Q HN 0.739 nan 8.270 nan 0.000 0.425 16 E N -0.061 120.119 120.200 -0.033 0.000 2.502 16 E HA 0.046 4.397 4.350 0.001 0.000 0.261 16 E C 0.559 177.136 176.600 -0.038 0.000 0.974 16 E CA 1.055 57.432 56.400 -0.037 0.000 0.936 16 E CB 0.065 29.741 29.700 -0.041 0.000 0.926 16 E HN 0.809 nan 8.360 nan 0.000 0.459 17 G N 3.508 112.283 108.800 -0.042 0.000 2.234 17 G HA2 -0.268 3.693 3.960 0.001 0.000 0.235 17 G HA3 -0.268 3.693 3.960 0.001 0.000 0.235 17 G C 0.083 174.957 174.900 -0.044 0.000 0.997 17 G CA 0.273 45.350 45.100 -0.039 0.000 0.623 17 G HN 0.608 nan 8.290 nan 0.000 0.514 18 E N 0.627 120.797 120.200 -0.050 0.000 2.342 18 E HA 0.469 4.820 4.350 0.001 0.000 0.257 18 E C -0.184 176.361 176.600 -0.091 0.000 1.150 18 E CA -0.618 55.750 56.400 -0.055 0.000 0.926 18 E CB 0.395 30.066 29.700 -0.048 0.000 1.074 18 E HN 0.259 nan 8.360 nan 0.000 0.449 19 N N 0.371 119.013 118.700 -0.098 0.000 2.472 19 N HA 0.567 5.307 4.740 0.001 0.000 0.289 19 N C -0.929 174.441 175.510 -0.234 0.000 1.156 19 N CA -0.533 52.404 53.050 -0.188 0.000 0.940 19 N CB 1.033 39.471 38.487 -0.081 0.000 1.200 19 N HN 0.353 nan 8.380 nan 0.000 0.511 20 L N -2.846 118.117 121.223 -0.434 0.000 2.540 20 L HA 0.808 5.148 4.340 0.001 0.000 0.256 20 L C -0.870 175.725 176.870 -0.459 0.000 1.001 20 L CA -0.620 54.018 54.840 -0.337 0.000 0.843 20 L CB 2.009 43.905 42.059 -0.272 0.000 1.436 20 L HN 0.283 nan 8.230 nan 0.000 0.410 21 T N 1.274 115.651 114.554 -0.295 0.000 2.916 21 T HA 0.751 5.102 4.350 0.001 0.000 0.298 21 T C -0.836 173.597 174.700 -0.444 0.000 1.031 21 T CA -0.425 61.451 62.100 -0.374 0.000 0.993 21 T CB 1.920 70.611 68.868 -0.295 0.000 1.045 21 T HN 0.996 nan 8.240 nan 0.000 0.454 22 V N 0.671 120.268 119.914 -0.527 0.000 2.823 22 V HA 0.843 4.964 4.120 0.001 0.000 0.312 22 V C -1.836 174.050 176.094 -0.346 0.000 1.072 22 V CA -1.104 61.005 62.300 -0.317 0.000 0.937 22 V CB 1.394 33.140 31.823 -0.128 0.000 1.013 22 V HN 0.818 nan 8.190 nan 0.000 0.430 23 Y N 1.786 122.196 120.300 0.183 0.000 2.468 23 Y HA 0.777 5.328 4.550 0.002 0.000 0.342 23 Y C 0.110 176.173 175.900 0.272 0.000 1.021 23 Y CA -0.760 57.477 58.100 0.228 0.000 1.079 23 Y CB 1.984 40.524 38.460 0.133 0.000 1.226 23 Y HN 0.972 nan 8.280 nan 0.000 0.460 24 c N 3.434 122.278 118.600 0.408 0.000 2.381 24 c HA 0.673 5.244 4.570 0.001 0.000 0.328 24 c C -1.378 172.805 174.090 0.156 0.000 1.190 24 c CA -0.722 55.713 56.329 0.177 0.000 1.369 24 c CB -1.096 41.394 42.510 -0.034 0.000 2.029 24 c HN 1.006 nan 8.230 nan 0.000 0.448 25 N N 2.809 121.577 118.700 0.113 0.000 2.229 25 N HA 0.782 5.523 4.740 0.001 0.000 0.298 25 N C -1.325 174.249 175.510 0.107 0.000 1.114 25 N CA -0.386 52.737 53.050 0.120 0.000 0.776 25 N CB 2.132 40.690 38.487 0.117 0.000 1.501 25 N HN 0.657 nan 8.380 nan 0.000 0.474 26 S N -0.674 115.114 115.700 0.146 0.000 2.596 26 S HA 0.449 4.920 4.470 0.001 0.000 0.270 26 S C -0.365 174.322 174.600 0.145 0.000 1.155 26 S CA -0.598 57.712 58.200 0.182 0.000 0.827 26 S CB 1.359 64.784 63.200 0.375 0.000 1.130 26 S HN 0.405 nan 8.310 nan 0.000 0.467 27 S N 1.059 116.826 115.700 0.112 0.000 2.524 27 S HA 0.184 4.655 4.470 0.001 0.000 0.216 27 S C 0.635 175.260 174.600 0.041 0.000 0.987 27 S CA 0.303 58.542 58.200 0.064 0.000 0.909 27 S CB -0.027 63.198 63.200 0.041 0.000 0.781 27 S HN 0.828 nan 8.310 nan 0.000 0.521 28 S N 0.578 116.307 115.700 0.048 0.000 2.681 28 S HA 0.684 5.154 4.470 0.001 0.000 0.299 28 S C -0.344 174.199 174.600 -0.094 0.000 1.113 28 S CA -0.787 57.367 58.200 -0.076 0.000 1.013 28 S CB 1.406 64.484 63.200 -0.203 0.000 1.076 28 S HN -0.046 nan 8.310 nan 0.000 0.534 29 V N 1.992 121.796 119.914 -0.183 0.000 2.465 29 V HA 0.431 4.552 4.120 0.001 0.000 0.279 29 V C -0.950 174.976 176.094 -0.279 0.000 1.045 29 V CA -0.343 61.892 62.300 -0.109 0.000 0.938 29 V CB 0.054 31.829 31.823 -0.080 0.000 0.986 29 V HN 0.770 nan 8.190 nan 0.000 0.467 30 F N 2.224 122.234 119.950 0.100 0.000 2.469 30 F HA 0.330 4.857 4.527 0.001 0.000 0.332 30 F C 1.416 177.335 175.800 0.199 0.000 1.103 30 F CA -0.373 57.709 58.000 0.137 0.000 0.979 30 F CB 2.202 41.297 39.000 0.158 0.000 1.137 30 F HN 0.561 nan 8.300 nan 0.000 0.463 31 S N 0.063 115.915 115.700 0.253 0.000 2.461 31 S HA 0.080 4.551 4.470 0.001 0.000 0.228 31 S C 0.322 175.063 174.600 0.235 0.000 1.005 31 S CA 0.554 58.873 58.200 0.199 0.000 0.942 31 S CB -0.380 62.879 63.200 0.099 0.000 0.776 31 S HN 0.586 nan 8.310 nan 0.000 0.514 32 S N -0.219 115.604 115.700 0.206 0.000 2.547 32 S HA 0.732 5.203 4.470 0.001 0.000 0.270 32 S C -1.345 173.187 174.600 -0.113 0.000 1.150 32 S CA -0.997 57.223 58.200 0.033 0.000 0.850 32 S CB 1.635 64.832 63.200 -0.005 0.000 1.118 32 S HN 0.476 nan 8.310 nan 0.000 0.461 33 L N 0.765 121.756 121.223 -0.387 0.000 2.445 33 L HA 0.755 5.096 4.340 0.001 0.000 0.262 33 L C -1.823 174.770 176.870 -0.463 0.000 0.974 33 L CA -0.385 54.157 54.840 -0.497 0.000 0.822 33 L CB 2.186 43.810 42.059 -0.726 0.000 1.339 33 L HN 0.843 nan 8.230 nan 0.000 0.409 34 Q N 2.101 121.626 119.800 -0.459 0.000 2.387 34 Q HA 0.572 4.912 4.340 0.001 0.000 0.273 34 Q C -1.961 173.749 176.000 -0.483 0.000 1.089 34 Q CA 0.032 55.579 55.803 -0.426 0.000 0.824 34 Q CB 2.308 30.824 28.738 -0.370 0.000 1.367 34 Q HN 0.532 nan 8.270 nan 0.000 0.443 35 W N 0.977 122.013 121.300 -0.440 0.000 2.736 35 W HA 0.629 5.289 4.660 0.000 0.000 0.335 35 W C -1.110 175.205 176.519 -0.341 0.000 1.059 35 W CA -0.296 56.925 57.345 -0.207 0.000 1.226 35 W CB 1.266 30.687 29.460 -0.064 0.000 1.416 35 W HN 0.510 nan 8.180 nan 0.000 0.505 36 Y N 1.224 121.701 120.300 0.295 0.000 2.545 36 Y HA 0.589 5.139 4.550 0.000 0.000 0.348 36 Y C -0.130 175.840 175.900 0.117 0.000 1.002 36 Y CA -1.596 56.607 58.100 0.172 0.000 1.039 36 Y CB 2.248 40.791 38.460 0.138 0.000 1.271 36 Y HN 0.233 nan 8.280 nan 0.000 0.467 37 R N 2.315 122.889 120.500 0.123 0.000 2.513 37 R HA 0.423 4.763 4.340 0.001 0.000 0.301 37 R C -1.554 174.683 176.300 -0.105 0.000 0.968 37 R CA -0.616 55.343 56.100 -0.236 0.000 0.872 37 R CB 1.692 31.776 30.300 -0.361 0.000 1.177 37 R HN 0.877 nan 8.270 nan 0.000 0.444 38 Q N 3.269 122.981 119.800 -0.146 0.000 2.356 38 Q HA 0.258 4.599 4.340 0.001 0.000 0.270 38 Q C -1.143 174.811 176.000 -0.077 0.000 1.058 38 Q CA -0.786 54.973 55.803 -0.074 0.000 0.802 38 Q CB 1.916 30.620 28.738 -0.055 0.000 1.303 38 Q HN 0.536 nan 8.270 nan 0.000 0.444 39 E N 3.787 123.960 120.200 -0.045 0.000 2.222 39 E HA 0.394 4.745 4.350 0.001 0.000 0.272 39 E C -2.381 174.209 176.600 -0.016 0.000 0.982 39 E CA -2.073 54.312 56.400 -0.025 0.000 0.842 39 E CB 1.158 30.850 29.700 -0.015 0.000 1.144 39 E HN 0.521 nan 8.360 nan 0.000 0.397 40 P HA -0.049 nan 4.420 nan 0.000 0.262 40 P C 0.580 177.878 177.300 -0.003 0.000 1.182 40 P CA 0.688 63.789 63.100 0.001 0.000 0.761 40 P CB 0.256 31.965 31.700 0.016 0.000 0.795 41 G N 2.083 110.877 108.800 -0.010 0.000 2.179 41 G HA2 -0.240 3.720 3.960 0.001 0.000 0.257 41 G HA3 -0.240 3.720 3.960 0.001 0.000 0.257 41 G C -0.128 174.764 174.900 -0.015 0.000 1.010 41 G CA 0.163 45.256 45.100 -0.012 0.000 0.736 41 G HN 0.633 nan 8.290 nan 0.000 0.513 42 E N -1.112 119.076 120.200 -0.019 0.000 2.410 42 E HA 0.595 4.946 4.350 0.001 0.000 0.269 42 E C 0.541 177.126 176.600 -0.027 0.000 0.937 42 E CA -0.673 55.716 56.400 -0.017 0.000 0.793 42 E CB 1.438 31.132 29.700 -0.011 0.000 1.314 42 E HN 0.374 nan 8.360 nan 0.000 0.447 43 G N 1.533 110.321 108.800 -0.020 0.000 2.432 43 G HA2 0.356 4.317 3.960 0.001 0.000 0.257 43 G HA3 0.356 4.317 3.960 0.001 0.000 0.257 43 G C -2.404 172.490 174.900 -0.009 0.000 1.238 43 G CA -0.892 44.193 45.100 -0.025 0.000 0.838 43 G HN 0.168 nan 8.290 nan 0.000 0.547 44 P HA 0.162 nan 4.420 nan 0.000 0.266 44 P C -0.351 177.046 177.300 0.161 0.000 1.195 44 P CA -0.250 62.872 63.100 0.036 0.000 0.768 44 P CB 1.057 32.708 31.700 -0.083 0.000 0.838 45 V N 4.616 124.646 119.914 0.193 0.000 2.398 45 V HA 0.162 4.283 4.120 0.001 0.000 0.286 45 V C 0.232 176.441 176.094 0.191 0.000 1.026 45 V CA -0.786 61.613 62.300 0.165 0.000 0.868 45 V CB 1.310 33.178 31.823 0.074 0.000 0.982 45 V HN 0.394 nan 8.190 nan 0.000 0.443 46 L N 5.905 127.186 121.223 0.096 0.000 2.418 46 L HA 0.244 4.585 4.340 0.001 0.000 0.274 46 L C 0.700 177.453 176.870 -0.196 0.000 1.135 46 L CA 0.807 55.480 54.840 -0.278 0.000 0.870 46 L CB 0.307 42.229 42.059 -0.228 0.000 1.154 46 L HN 0.614 nan 8.230 nan 0.000 0.462 47 L N 5.065 126.141 121.223 -0.246 0.000 2.221 47 L HA 0.326 4.667 4.340 0.001 0.000 0.202 47 L C 0.325 177.012 176.870 -0.304 0.000 1.074 47 L CA 0.216 54.971 54.840 -0.142 0.000 0.795 47 L CB 0.061 42.142 42.059 0.036 0.000 0.960 47 L HN 0.525 nan 8.230 nan 0.000 0.458 48 V N -1.497 118.141 119.914 -0.461 0.000 3.278 48 V HA 0.383 4.504 4.120 0.001 0.000 0.288 48 V C -1.570 174.279 176.094 -0.408 0.000 1.514 48 V CA -0.408 61.599 62.300 -0.488 0.000 1.051 48 V CB 2.580 33.864 31.823 -0.898 0.000 1.163 48 V HN 0.009 nan 8.190 nan 0.000 0.458 49 T N 3.001 117.373 114.554 -0.304 0.000 2.848 49 T HA 0.706 5.057 4.350 0.001 0.000 0.285 49 T C -0.895 173.670 174.700 -0.225 0.000 0.995 49 T CA -0.242 61.702 62.100 -0.260 0.000 0.970 49 T CB 1.434 70.191 68.868 -0.185 0.000 0.976 49 T HN 1.178 nan 8.240 nan 0.000 0.441 50 V N 1.545 121.285 119.914 -0.289 0.000 2.769 50 V HA 0.826 4.947 4.120 0.001 0.000 0.312 50 V C -0.086 175.863 176.094 -0.241 0.000 1.061 50 V CA -0.641 61.513 62.300 -0.245 0.000 0.931 50 V CB 1.652 33.295 31.823 -0.300 0.000 1.010 50 V HN 0.647 nan 8.190 nan 0.000 0.433 51 V N 1.022 120.982 119.914 0.075 0.000 3.165 51 V HA 0.166 4.287 4.120 0.001 0.000 0.231 51 V C 0.968 177.319 176.094 0.429 0.000 1.365 51 V CA 0.972 63.419 62.300 0.246 0.000 1.286 51 V CB 0.705 32.597 31.823 0.116 0.000 1.081 51 V HN 0.948 nan 8.190 nan 0.000 0.477 52 T N 2.173 116.919 114.554 0.320 0.000 2.817 52 T HA 0.496 4.847 4.350 0.001 0.000 0.293 52 T C 0.589 175.383 174.700 0.156 0.000 0.964 52 T CA 0.239 62.456 62.100 0.194 0.000 1.085 52 T CB 1.160 70.098 68.868 0.118 0.000 0.921 52 T HN 0.456 nan 8.240 nan 0.000 0.502 53 G N 0.923 109.690 108.800 -0.055 0.000 2.305 53 G HA2 0.382 4.342 3.960 0.001 0.000 0.243 53 G HA3 0.382 4.342 3.960 0.001 0.000 0.243 53 G C 1.170 176.036 174.900 -0.055 0.000 1.288 53 G CA -0.001 44.971 45.100 -0.213 0.000 0.901 53 G HN 1.307 nan 8.290 nan 0.000 0.516 54 G N 1.321 110.103 108.800 -0.029 0.000 2.179 54 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 54 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 54 G C 0.483 175.436 174.900 0.089 0.000 0.977 54 G CA 0.740 45.861 45.100 0.035 0.000 0.641 54 G HN 1.261 nan 8.290 nan 0.000 0.533 55 E N -0.040 120.248 120.200 0.146 0.000 2.383 55 E HA 0.543 4.893 4.350 0.001 0.000 0.264 55 E C -0.327 176.363 176.600 0.150 0.000 1.050 55 E CA -0.589 55.896 56.400 0.142 0.000 0.896 55 E CB 1.640 31.434 29.700 0.157 0.000 0.982 55 E HN 0.296 nan 8.360 nan 0.000 0.424 56 V N 2.830 122.807 119.914 0.105 0.000 2.588 56 V HA 0.360 4.481 4.120 0.001 0.000 0.304 56 V C -0.421 175.728 176.094 0.092 0.000 1.042 56 V CA -0.867 61.490 62.300 0.096 0.000 0.877 56 V CB 1.770 33.624 31.823 0.052 0.000 0.996 56 V HN 0.661 nan 8.190 nan 0.000 0.425 57 K N 4.026 124.503 120.400 0.129 0.000 2.463 57 K HA 0.559 4.880 4.320 0.001 0.000 0.255 57 K C -1.086 175.615 176.600 0.167 0.000 0.942 57 K CA -0.767 55.601 56.287 0.135 0.000 0.814 57 K CB 2.492 35.071 32.500 0.132 0.000 1.122 57 K HN 0.526 nan 8.250 nan 0.000 0.425 58 K N 3.660 124.117 120.400 0.094 0.000 2.339 58 K HA 0.375 4.696 4.320 0.001 0.000 0.264 58 K C -0.820 175.824 176.600 0.073 0.000 0.986 58 K CA -0.833 55.487 56.287 0.056 0.000 0.866 58 K CB 1.072 33.577 32.500 0.009 0.000 1.103 58 K HN 0.158 nan 8.250 nan 0.000 0.441 59 L N 4.601 125.884 121.223 0.099 0.000 2.337 59 L HA 0.311 4.652 4.340 0.001 0.000 0.269 59 L C 0.544 177.442 176.870 0.047 0.000 1.018 59 L CA -0.024 54.874 54.840 0.096 0.000 0.876 59 L CB -0.204 41.962 42.059 0.178 0.000 1.236 59 L HN 0.786 nan 8.230 nan 0.000 0.436 60 K N 1.535 121.948 120.400 0.021 0.000 1.979 60 K HA -0.301 4.020 4.320 0.001 0.000 0.143 60 K C 1.027 177.615 176.600 -0.021 0.000 1.185 60 K CA 1.761 58.050 56.287 0.003 0.000 0.336 60 K CB -0.537 31.969 32.500 0.010 0.000 0.680 60 K HN 0.454 nan 8.250 nan 0.000 0.783 61 R N 0.827 121.306 120.500 -0.035 0.000 2.313 61 R HA 0.104 4.445 4.340 0.001 0.000 0.199 61 R C -0.150 176.078 176.300 -0.120 0.000 0.958 61 R CA 0.181 56.243 56.100 -0.062 0.000 1.047 61 R CB -0.064 30.198 30.300 -0.063 0.000 0.955 61 R HN 0.062 nan 8.270 nan 0.000 0.481 62 L N 0.561 121.691 121.223 -0.156 0.000 2.289 62 L HA 0.261 4.601 4.340 0.001 0.000 0.285 62 L C 0.059 176.678 176.870 -0.419 0.000 1.049 62 L CA 0.378 54.999 54.840 -0.365 0.000 0.804 62 L CB 1.897 43.708 42.059 -0.413 0.000 1.195 62 L HN -0.185 nan 8.230 nan 0.000 0.428 63 T N 3.573 117.805 114.554 -0.537 0.000 2.812 63 T HA 0.638 4.989 4.350 0.001 0.000 0.282 63 T C -0.741 173.605 174.700 -0.589 0.000 0.990 63 T CA -0.242 61.632 62.100 -0.376 0.000 0.960 63 T CB 0.472 69.225 68.868 -0.193 0.000 0.948 63 T HN 0.055 nan 8.240 nan 0.000 0.438 64 F N 2.088 121.954 119.950 -0.140 0.000 2.480 64 F HA 0.608 5.136 4.527 0.002 0.000 0.329 64 F C 0.480 176.258 175.800 -0.037 0.000 1.091 64 F CA -0.907 56.997 58.000 -0.161 0.000 0.972 64 F CB 1.689 40.596 39.000 -0.156 0.000 1.150 64 F HN 0.214 nan 8.300 nan 0.000 0.467 65 Q N 2.610 122.531 119.800 0.201 0.000 2.372 65 Q HA 0.371 4.712 4.340 0.001 0.000 0.273 65 Q C -2.037 174.170 176.000 0.345 0.000 1.078 65 Q CA -0.704 55.226 55.803 0.211 0.000 0.806 65 Q CB 2.880 31.692 28.738 0.124 0.000 1.332 65 Q HN 0.604 nan 8.270 nan 0.000 0.435 66 F N 1.610 121.638 119.950 0.130 0.000 2.444 66 F HA 0.579 5.107 4.527 0.002 0.000 0.342 66 F C 0.378 176.237 175.800 0.099 0.000 1.121 66 F CA -0.977 57.099 58.000 0.127 0.000 0.997 66 F CB 1.295 40.356 39.000 0.102 0.000 1.130 66 F HN 0.589 nan 8.300 nan 0.000 0.454 67 G N 4.454 113.350 108.800 0.161 0.000 2.559 67 G HA2 -0.026 3.935 3.960 0.001 0.000 0.235 67 G HA3 -0.026 3.935 3.960 0.001 0.000 0.235 67 G C 0.752 175.549 174.900 -0.173 0.000 1.266 67 G CA -0.332 44.767 45.100 -0.002 0.000 0.847 67 G HN 0.717 nan 8.290 nan 0.000 0.583 68 D N 1.663 122.009 120.400 -0.091 0.000 2.149 68 D HA -0.167 4.474 4.640 0.001 0.000 0.198 68 D C 2.472 178.678 176.300 -0.157 0.000 0.990 68 D CA 1.698 55.633 54.000 -0.108 0.000 0.839 68 D CB -0.017 40.753 40.800 -0.050 0.000 0.948 68 D HN 0.446 nan 8.370 nan 0.000 0.460 69 A N 0.142 122.883 122.820 -0.133 0.000 2.238 69 A HA 0.022 4.343 4.320 0.001 0.000 0.208 69 A C 0.880 178.354 177.584 -0.183 0.000 1.177 69 A CA 0.091 52.057 52.037 -0.118 0.000 0.804 69 A CB -0.240 18.727 19.000 -0.054 0.000 0.823 69 A HN 0.188 nan 8.150 nan 0.000 0.482 70 R N -1.759 118.511 120.500 -0.384 0.000 3.641 70 R HA -0.193 4.148 4.340 0.001 0.000 0.286 70 R C 0.292 176.572 176.300 -0.033 0.000 1.153 70 R CA 1.384 57.102 56.100 -0.637 0.000 0.775 70 R CB -1.867 28.102 30.300 -0.552 0.000 1.215 70 R HN 0.595 nan 8.270 nan 0.000 0.474 71 K N -0.065 120.367 120.400 0.053 0.000 2.373 71 K HA 0.137 4.458 4.320 0.001 0.000 0.200 71 K C -0.028 176.715 176.600 0.237 0.000 1.054 71 K CA 0.248 56.657 56.287 0.203 0.000 1.065 71 K CB 0.686 33.253 32.500 0.113 0.000 0.886 71 K HN 0.204 nan 8.250 nan 0.000 0.546 72 D N -0.496 120.045 120.400 0.236 0.000 2.583 72 D HA 0.231 4.872 4.640 0.001 0.000 0.248 72 D C -1.184 175.341 176.300 0.374 0.000 1.209 72 D CA -0.366 53.786 54.000 0.253 0.000 0.848 72 D CB 2.276 43.198 40.800 0.203 0.000 1.431 72 D HN -0.167 nan 8.370 nan 0.000 0.436 73 S N -0.416 115.501 115.700 0.362 0.000 2.596 73 S HA 0.719 5.190 4.470 0.001 0.000 0.270 73 S C -1.641 173.256 174.600 0.495 0.000 1.155 73 S CA -0.445 58.037 58.200 0.470 0.000 0.827 73 S CB 1.566 65.062 63.200 0.493 0.000 1.130 73 S HN 0.545 nan 8.310 nan 0.000 0.467 74 S N 2.651 118.585 115.700 0.391 0.000 2.564 74 S HA 0.752 5.223 4.470 0.001 0.000 0.274 74 S C -1.642 172.803 174.600 -0.257 0.000 1.124 74 S CA -0.833 57.431 58.200 0.106 0.000 0.869 74 S CB 1.662 64.839 63.200 -0.039 0.000 1.105 74 S HN 0.855 nan 8.310 nan 0.000 0.472 75 L N 3.205 124.041 121.223 -0.645 0.000 2.376 75 L HA 0.554 4.895 4.340 0.001 0.000 0.275 75 L C -1.491 174.983 176.870 -0.659 0.000 0.987 75 L CA -0.190 54.070 54.840 -0.967 0.000 0.828 75 L CB 1.563 42.741 42.059 -1.467 0.000 1.249 75 L HN 1.123 nan 8.230 nan 0.000 0.409 76 H N 6.237 124.905 119.070 -0.671 0.000 2.529 76 H HA 0.504 5.061 4.556 0.001 0.000 0.348 76 H C -1.423 173.630 175.328 -0.460 0.000 1.079 76 H CA -0.541 55.219 56.048 -0.481 0.000 1.198 76 H CB 2.159 31.712 29.762 -0.347 0.000 1.521 76 H HN 0.648 nan 8.280 nan 0.000 0.514 77 I N 4.164 124.249 120.570 -0.808 0.000 2.404 77 I HA 0.137 4.308 4.170 0.001 0.000 0.293 77 I C 0.145 175.951 176.117 -0.519 0.000 0.992 77 I CA -0.597 60.384 61.300 -0.532 0.000 1.149 77 I CB 2.061 39.802 38.000 -0.433 0.000 1.315 77 I HN 0.479 nan 8.210 nan 0.000 0.446 78 T N 4.679 119.101 114.554 -0.220 0.000 2.837 78 T HA 0.467 4.818 4.350 0.001 0.000 0.285 78 T C 0.331 174.972 174.700 -0.098 0.000 0.984 78 T CA -0.131 61.911 62.100 -0.096 0.000 1.049 78 T CB 1.401 70.276 68.868 0.012 0.000 0.947 78 T HN 0.845 nan 8.240 nan 0.000 0.472 79 A N 2.028 124.800 122.820 -0.080 0.000 2.251 79 A HA 0.074 4.394 4.320 0.001 0.000 0.283 79 A C 0.753 178.293 177.584 -0.073 0.000 1.415 79 A CA 0.130 52.128 52.037 -0.063 0.000 0.742 79 A CB -1.891 17.084 19.000 -0.042 0.000 1.151 79 A HN 1.551 nan 8.150 nan 0.000 0.354 80 A N 1.494 124.259 122.820 -0.093 0.000 2.567 80 A HA 0.411 4.732 4.320 0.001 0.000 0.240 80 A C 0.643 178.196 177.584 -0.052 0.000 1.053 80 A CA 0.977 52.964 52.037 -0.084 0.000 0.755 80 A CB 0.079 19.023 19.000 -0.094 0.000 0.978 80 A HN 0.897 nan 8.150 nan 0.000 0.507 81 Q N 2.389 122.166 119.800 -0.037 0.000 2.301 81 Q HA 0.311 4.652 4.340 0.001 0.000 0.267 81 Q C -1.991 174.003 176.000 -0.011 0.000 1.035 81 Q CA -2.009 53.780 55.803 -0.024 0.000 0.856 81 Q CB 1.423 30.150 28.738 -0.018 0.000 1.337 81 Q HN 0.432 nan 8.270 nan 0.000 0.450 82 P HA -0.200 nan 4.420 nan 0.000 0.217 82 P C 1.064 178.372 177.300 0.013 0.000 1.148 82 P CA 1.567 64.665 63.100 -0.004 0.000 0.828 82 P CB 0.088 31.777 31.700 -0.018 0.000 0.783 83 G N -0.593 108.215 108.800 0.013 0.000 2.498 83 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 83 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 83 G C 1.053 175.982 174.900 0.049 0.000 1.119 83 G CA 0.539 45.653 45.100 0.024 0.000 0.766 83 G HN 0.213 nan 8.290 nan 0.000 0.552 84 D N 0.414 120.851 120.400 0.061 0.000 2.347 84 D HA -0.004 4.637 4.640 0.001 0.000 0.215 84 D C 1.126 177.542 176.300 0.194 0.000 0.976 84 D CA 0.401 54.479 54.000 0.130 0.000 0.884 84 D CB -0.191 40.654 40.800 0.075 0.000 0.915 84 D HN 0.086 nan 8.370 nan 0.000 0.526 85 T N 0.802 115.427 114.554 0.118 0.000 2.933 85 T HA 0.402 4.753 4.350 0.001 0.000 0.306 85 T C 0.673 175.439 174.700 0.110 0.000 1.045 85 T CA 0.590 62.765 62.100 0.125 0.000 1.143 85 T CB 0.986 69.898 68.868 0.074 0.000 1.003 85 T HN 0.294 nan 8.240 nan 0.000 0.540 86 G N 1.506 110.385 108.800 0.132 0.000 2.341 86 G HA2 0.361 4.321 3.960 0.001 0.000 0.293 86 G HA3 0.361 4.321 3.960 0.001 0.000 0.293 86 G C -2.126 172.784 174.900 0.016 0.000 1.298 86 G CA -1.087 44.013 45.100 0.001 0.000 0.868 86 G HN 0.736 nan 8.290 nan 0.000 0.540 87 L N 0.491 121.664 121.223 -0.082 0.000 2.264 87 L HA 0.779 5.119 4.340 0.001 0.000 0.289 87 L C -1.199 175.608 176.870 -0.105 0.000 1.044 87 L CA -0.981 53.857 54.840 -0.004 0.000 0.807 87 L CB 0.480 42.538 42.059 -0.002 0.000 1.192 87 L HN 0.474 nan 8.230 nan 0.000 0.425 88 Y N 5.767 126.155 120.300 0.147 0.000 2.335 88 Y HA 0.578 5.129 4.550 0.002 0.000 0.339 88 Y C -0.345 175.729 175.900 0.291 0.000 0.987 88 Y CA -0.356 57.901 58.100 0.261 0.000 1.140 88 Y CB 1.216 39.843 38.460 0.278 0.000 1.173 88 Y HN 0.432 nan 8.280 nan 0.000 0.486 89 L N 4.379 125.851 121.223 0.416 0.000 2.346 89 L HA 0.653 4.994 4.340 0.001 0.000 0.276 89 L C -0.547 176.394 176.870 0.119 0.000 1.006 89 L CA -0.922 54.088 54.840 0.284 0.000 0.817 89 L CB 1.484 43.731 42.059 0.313 0.000 1.272 89 L HN 0.730 nan 8.230 nan 0.000 0.421 90 c N 1.153 119.576 118.600 -0.296 0.000 2.454 90 c HA 1.018 5.588 4.570 0.001 0.000 0.336 90 c C 0.036 173.769 174.090 -0.594 0.000 1.189 90 c CA -0.602 55.223 56.329 -0.841 0.000 1.877 90 c CB 0.875 42.474 42.510 -1.518 0.000 2.348 90 c HN 0.964 nan 8.230 nan 0.000 0.508 91 A N 1.442 123.838 122.820 -0.708 0.000 2.549 91 A HA 0.989 5.309 4.320 0.001 0.000 0.297 91 A C -0.371 176.814 177.584 -0.665 0.000 1.061 91 A CA 0.194 51.733 52.037 -0.830 0.000 0.690 91 A CB 1.354 19.543 19.000 -1.350 0.000 1.287 91 A HN 2.158 nan 8.150 nan 0.000 0.402 92 G N -0.312 108.133 108.800 -0.593 0.000 2.574 92 G HA2 0.738 4.699 3.960 0.001 0.000 0.299 92 G HA3 0.738 4.699 3.960 0.001 0.000 0.299 92 G C -0.075 174.831 174.900 0.010 0.000 1.298 92 G CA 0.001 44.845 45.100 -0.426 0.000 0.952 92 G HN 1.821 nan 8.290 nan 0.000 0.477 93 A N -0.090 122.835 122.820 0.175 0.000 2.545 93 A HA 0.538 4.859 4.320 0.001 0.000 0.253 93 A C 1.008 178.708 177.584 0.193 0.000 1.074 93 A CA 0.683 52.809 52.037 0.149 0.000 0.760 93 A CB -0.170 18.903 19.000 0.122 0.000 1.005 93 A HN 1.452 nan 8.150 nan 0.000 0.506 94 G N 1.341 110.205 108.800 0.107 0.000 2.356 94 G HA2 0.411 4.372 3.960 0.001 0.000 0.298 94 G HA3 0.411 4.372 3.960 0.001 0.000 0.298 94 G C 1.022 175.943 174.900 0.036 0.000 1.145 94 G CA 0.274 45.424 45.100 0.084 0.000 0.850 94 G HN 1.313 nan 8.290 nan 0.000 0.487 95 S N 1.323 117.026 115.700 0.006 0.000 2.469 95 S HA -0.105 4.365 4.470 0.001 0.000 0.238 95 S C 1.244 175.845 174.600 0.003 0.000 0.998 95 S CA 0.837 59.032 58.200 -0.009 0.000 0.957 95 S CB 0.073 63.253 63.200 -0.033 0.000 0.764 95 S HN 0.489 nan 8.310 nan 0.000 0.514 96 Q N 0.794 120.602 119.800 0.013 0.000 2.201 96 Q HA 0.364 4.705 4.340 0.001 0.000 0.217 96 Q C 0.988 176.999 176.000 0.019 0.000 0.860 96 Q CA 0.405 56.217 55.803 0.014 0.000 0.984 96 Q CB 0.055 28.802 28.738 0.016 0.000 1.095 96 Q HN 0.733 nan 8.270 nan 0.000 0.477 97 G N 1.965 110.778 108.800 0.022 0.000 2.171 97 G HA2 -0.265 3.695 3.960 0.001 0.000 0.238 97 G HA3 -0.265 3.695 3.960 0.001 0.000 0.238 97 G C -0.025 174.894 174.900 0.032 0.000 1.039 97 G CA 0.470 45.584 45.100 0.024 0.000 0.759 97 G HN 0.585 nan 8.290 nan 0.000 0.501 98 N N -1.705 117.019 118.700 0.040 0.000 3.278 98 N HA 0.773 5.514 4.740 0.001 0.000 0.307 98 N C -0.622 174.919 175.510 0.052 0.000 1.551 98 N CA -1.426 51.656 53.050 0.053 0.000 0.794 98 N CB 1.269 39.793 38.487 0.062 0.000 1.770 98 N HN 0.099 nan 8.380 nan 0.000 0.612 99 L N 0.861 122.121 121.223 0.062 0.000 2.317 99 L HA 0.479 4.820 4.340 0.001 0.000 0.281 99 L C -0.592 176.282 176.870 0.006 0.000 1.024 99 L CA -1.188 53.636 54.840 -0.027 0.000 0.810 99 L CB 1.697 43.658 42.059 -0.163 0.000 1.240 99 L HN 0.510 nan 8.230 nan 0.000 0.427 100 I N 2.871 123.411 120.570 -0.051 0.000 2.312 100 I HA 0.247 4.418 4.170 0.001 0.000 0.291 100 I C -0.200 175.815 176.117 -0.170 0.000 1.031 100 I CA 0.041 61.348 61.300 0.012 0.000 1.293 100 I CB 0.426 38.511 38.000 0.141 0.000 1.403 100 I HN 0.308 nan 8.210 nan 0.000 0.484 101 F N 3.392 123.301 119.950 -0.069 0.000 2.422 101 F HA 0.597 5.124 4.527 0.000 0.000 0.333 101 F C 1.193 176.931 175.800 -0.104 0.000 1.095 101 F CA -0.206 57.728 58.000 -0.111 0.000 1.038 101 F CB 1.723 40.659 39.000 -0.107 0.000 1.156 101 F HN 0.508 nan 8.300 nan 0.000 0.483 102 G N 2.063 110.883 108.800 0.033 0.000 2.599 102 G HA2 0.194 4.154 3.960 0.001 0.000 0.264 102 G HA3 0.194 4.154 3.960 0.001 0.000 0.264 102 G C 0.478 175.418 174.900 0.067 0.000 1.200 102 G CA -0.591 44.511 45.100 0.005 0.000 0.896 102 G HN 0.518 nan 8.290 nan 0.000 0.536 103 K N 0.030 120.450 120.400 0.032 0.000 2.459 103 K HA 0.202 4.523 4.320 0.001 0.000 0.193 103 K C 1.259 177.859 176.600 0.000 0.000 1.030 103 K CA 0.690 56.985 56.287 0.013 0.000 1.026 103 K CB -0.259 32.240 32.500 -0.003 0.000 0.809 103 K HN 1.170 nan 8.250 nan 0.000 0.504 104 G N 0.675 109.494 108.800 0.032 0.000 2.730 104 G HA2 -0.194 3.767 3.960 0.001 0.000 0.686 104 G HA3 -0.194 3.767 3.960 0.001 0.000 0.686 104 G C -0.834 174.081 174.900 0.024 0.000 1.343 104 G CA -0.689 44.448 45.100 0.061 0.000 0.826 104 G HN 0.031 nan 8.290 nan 0.000 0.582 105 T N 1.365 115.984 114.554 0.108 0.000 2.809 105 T HA 0.504 4.855 4.350 0.001 0.000 0.284 105 T C 0.239 175.004 174.700 0.108 0.000 0.992 105 T CA -0.536 61.604 62.100 0.065 0.000 0.957 105 T CB 1.456 70.410 68.868 0.144 0.000 0.942 105 T HN 0.693 nan 8.240 nan 0.000 0.439 106 K N 3.953 124.346 120.400 -0.012 0.000 2.284 106 K HA 0.426 4.746 4.320 0.001 0.000 0.287 106 K C -0.783 175.926 176.600 0.183 0.000 1.081 106 K CA -0.703 55.646 56.287 0.104 0.000 0.910 106 K CB 0.356 32.924 32.500 0.114 0.000 1.088 106 K HN 0.347 nan 8.250 nan 0.000 0.478 107 L N 3.436 124.794 121.223 0.226 0.000 2.282 107 L HA 0.359 4.700 4.340 0.001 0.000 0.288 107 L C -1.148 175.817 176.870 0.158 0.000 1.033 107 L CA 0.283 55.232 54.840 0.182 0.000 0.807 107 L CB 1.770 43.940 42.059 0.185 0.000 1.209 107 L HN 0.489 nan 8.230 nan 0.000 0.423 108 S N 4.097 119.868 115.700 0.118 0.000 2.596 108 S HA 0.610 5.081 4.470 0.001 0.000 0.318 108 S C -0.800 173.834 174.600 0.057 0.000 1.097 108 S CA -0.559 57.696 58.200 0.092 0.000 1.080 108 S CB 1.550 64.806 63.200 0.094 0.000 0.991 108 S HN 0.400 nan 8.310 nan 0.000 0.471 109 V N 4.878 124.817 119.914 0.042 0.000 2.328 109 V HA 0.334 4.455 4.120 0.001 0.000 0.278 109 V C 0.070 176.167 176.094 0.005 0.000 1.021 109 V CA -0.679 61.630 62.300 0.014 0.000 0.838 109 V CB 1.034 32.860 31.823 0.005 0.000 0.999 109 V HN 0.699 nan 8.190 nan 0.000 0.447 110 K N 5.951 126.350 120.400 -0.002 0.000 2.174 110 K HA 0.447 4.768 4.320 0.001 0.000 0.275 110 K C -2.620 173.959 176.600 -0.036 0.000 1.015 110 K CA -1.639 54.640 56.287 -0.013 0.000 0.933 110 K CB 1.325 33.825 32.500 -0.001 0.000 1.025 110 K HN 0.353 nan 8.250 nan 0.000 0.463 111 P HA 0.054 nan 4.420 nan 0.000 0.275 111 P C -1.015 176.234 177.300 -0.086 0.000 1.228 111 P CA -0.377 62.672 63.100 -0.086 0.000 0.786 111 P CB 0.499 32.122 31.700 -0.128 0.000 0.927 112 N N 2.835 121.485 118.700 -0.083 0.000 2.437 112 N HA 0.160 4.901 4.740 0.001 0.000 0.243 112 N C -0.442 175.009 175.510 -0.099 0.000 1.041 112 N CA -0.155 52.852 53.050 -0.072 0.000 0.940 112 N CB 0.278 38.733 38.487 -0.053 0.000 1.133 112 N HN 0.249 nan 8.380 nan 0.000 0.506 113 I N 2.864 123.370 120.570 -0.106 0.000 2.294 113 I HA 0.050 4.221 4.170 0.001 0.000 0.295 113 I C 1.689 177.761 176.117 -0.074 0.000 1.098 113 I CA 0.165 61.385 61.300 -0.132 0.000 1.277 113 I CB 0.471 38.380 38.000 -0.152 0.000 1.434 113 I HN 0.357 nan 8.210 nan 0.000 0.498 114 Q N 3.983 123.746 119.800 -0.062 0.000 2.083 114 Q HA -0.019 4.321 4.340 0.001 0.000 0.198 114 Q C 0.116 176.115 176.000 -0.001 0.000 0.969 114 Q CA 1.082 56.871 55.803 -0.023 0.000 0.838 114 Q CB 0.257 28.988 28.738 -0.012 0.000 0.900 114 Q HN 0.574 nan 8.270 nan 0.000 0.436 115 N N 1.297 120.006 118.700 0.016 0.000 2.886 115 N HA 0.265 5.006 4.740 0.001 0.000 0.285 115 N C -2.660 172.878 175.510 0.046 0.000 1.706 115 N CA -1.000 52.075 53.050 0.043 0.000 0.904 115 N CB 1.147 39.680 38.487 0.077 0.000 1.224 115 N HN 0.053 nan 8.380 nan 0.000 0.488 116 P HA 0.043 nan 4.420 nan 0.000 0.265 116 P C -0.068 177.257 177.300 0.042 0.000 1.193 116 P CA 0.436 63.546 63.100 0.017 0.000 0.765 116 P CB 0.765 32.478 31.700 0.021 0.000 0.823 117 D N 2.863 123.295 120.400 0.052 0.000 3.060 117 D HA 0.130 4.770 4.640 0.001 0.000 0.326 117 D C -2.488 173.860 176.300 0.079 0.000 1.253 117 D CA -1.748 52.290 54.000 0.063 0.000 0.737 117 D CB 0.311 41.154 40.800 0.072 0.000 1.260 117 D HN 0.153 nan 8.370 nan 0.000 0.542 118 P HA 0.232 nan 4.420 nan 0.000 0.260 118 P C -0.690 176.658 177.300 0.081 0.000 1.172 118 P CA 0.206 63.389 63.100 0.140 0.000 0.760 118 P CB 0.988 32.819 31.700 0.219 0.000 0.773 119 A N 3.211 126.040 122.820 0.015 0.000 2.612 119 A HA 0.593 4.914 4.320 0.001 0.000 0.293 119 A C -1.354 175.972 177.584 -0.430 0.000 1.075 119 A CA -0.585 51.269 52.037 -0.305 0.000 0.680 119 A CB 1.601 20.370 19.000 -0.384 0.000 1.279 119 A HN 0.250 nan 8.150 nan 0.000 0.411 120 V N 1.996 121.456 119.914 -0.757 0.000 2.376 120 V HA 0.477 4.598 4.120 0.001 0.000 0.287 120 V C -1.378 174.487 176.094 -0.381 0.000 1.015 120 V CA -0.339 61.693 62.300 -0.447 0.000 0.834 120 V CB 0.554 32.118 31.823 -0.431 0.000 1.001 120 V HN 0.731 nan 8.190 nan 0.000 0.428 121 Y N 2.112 122.470 120.300 0.097 0.000 2.457 121 Y HA 0.587 5.138 4.550 0.001 0.000 0.333 121 Y C 0.367 176.355 175.900 0.147 0.000 1.119 121 Y CA -0.830 57.332 58.100 0.104 0.000 1.143 121 Y CB 1.418 39.947 38.460 0.115 0.000 1.230 121 Y HN 0.537 nan 8.280 nan 0.000 0.469 122 Q N 2.095 122.077 119.800 0.303 0.000 2.307 122 Q HA 0.562 4.903 4.340 0.001 0.000 0.262 122 Q C -2.057 174.060 176.000 0.195 0.000 0.961 122 Q CA -0.837 55.107 55.803 0.235 0.000 0.882 122 Q CB 0.887 29.735 28.738 0.183 0.000 1.264 122 Q HN 0.605 nan 8.270 nan 0.000 0.446 123 L N 4.651 125.984 121.223 0.182 0.000 2.322 123 L HA 0.530 4.871 4.340 0.001 0.000 0.281 123 L C -0.302 176.630 176.870 0.104 0.000 1.014 123 L CA -0.624 54.292 54.840 0.126 0.000 0.815 123 L CB 1.317 43.447 42.059 0.119 0.000 1.247 123 L HN 0.599 nan 8.230 nan 0.000 0.421 124 R N 0.831 121.375 120.500 0.074 0.000 2.486 124 R HA 0.389 4.730 4.340 0.001 0.000 0.286 124 R C -0.487 175.834 176.300 0.035 0.000 0.999 124 R CA -0.739 55.396 56.100 0.059 0.000 0.993 124 R CB 0.652 30.983 30.300 0.053 0.000 1.084 124 R HN 0.581 nan 8.270 nan 0.000 0.487 125 D N 1.262 121.677 120.400 0.024 0.000 2.493 125 D HA -0.093 4.548 4.640 0.001 0.000 0.240 125 D C 0.823 177.126 176.300 0.004 0.000 1.142 125 D CA 0.511 54.513 54.000 0.003 0.000 0.872 125 D CB 0.967 41.765 40.800 -0.004 0.000 1.173 125 D HN 0.629 nan 8.370 nan 0.000 0.467 126 S N 3.352 119.050 115.700 -0.003 0.000 2.453 126 S HA -0.118 4.353 4.470 0.001 0.000 0.231 126 S C 1.454 176.052 174.600 -0.003 0.000 1.005 126 S CA 0.693 58.892 58.200 -0.002 0.000 0.949 126 S CB 0.156 63.352 63.200 -0.007 0.000 0.774 126 S HN 0.558 nan 8.310 nan 0.000 0.510 127 K N 0.241 120.637 120.400 -0.007 0.000 2.374 127 K HA 0.317 4.638 4.320 0.001 0.000 0.202 127 K C -0.183 176.416 176.600 -0.003 0.000 1.040 127 K CA -0.062 56.221 56.287 -0.006 0.000 1.085 127 K CB 0.668 33.161 32.500 -0.012 0.000 0.873 127 K HN 0.286 nan 8.250 nan 0.000 0.539 128 S N -0.526 115.174 115.700 0.001 0.000 2.548 128 S HA 0.257 4.728 4.470 0.001 0.000 0.276 128 S C -0.968 173.640 174.600 0.013 0.000 1.129 128 S CA -0.607 57.596 58.200 0.005 0.000 0.931 128 S CB 1.760 64.961 63.200 0.002 0.000 1.068 128 S HN 0.147 nan 8.310 nan 0.000 0.480 129 S N 2.969 118.678 115.700 0.016 0.000 2.579 129 S HA 0.292 4.762 4.470 0.001 0.000 0.275 129 S C 0.368 174.985 174.600 0.028 0.000 1.345 129 S CA 0.655 58.867 58.200 0.022 0.000 1.031 129 S CB -0.073 63.139 63.200 0.020 0.000 0.892 129 S HN 0.971 nan 8.310 nan 0.000 0.529 130 D N 1.122 121.544 120.400 0.037 0.000 3.395 130 D HA -0.246 4.394 4.640 0.001 0.000 0.238 130 D C -0.491 175.840 176.300 0.050 0.000 1.741 130 D CA 1.743 55.772 54.000 0.048 0.000 1.135 130 D CB -0.623 40.204 40.800 0.044 0.000 0.767 130 D HN 1.079 nan 8.370 nan 0.000 0.934 131 K N -0.313 120.121 120.400 0.058 0.000 6.478 131 K HA -0.171 4.149 4.320 0.001 0.000 0.706 131 K C -0.863 175.775 176.600 0.063 0.000 2.136 131 K CA 1.309 57.628 56.287 0.054 0.000 1.616 131 K CB -1.122 31.394 32.500 0.027 0.000 1.834 131 K HN 0.697 nan 8.250 nan 0.000 0.304 132 S N 1.043 116.800 115.700 0.095 0.000 2.752 132 S HA 0.812 5.283 4.470 0.001 0.000 0.284 132 S C -0.424 174.278 174.600 0.169 0.000 1.189 132 S CA -0.490 57.781 58.200 0.117 0.000 0.835 132 S CB 1.993 65.279 63.200 0.144 0.000 1.192 132 S HN 1.141 nan 8.310 nan 0.000 0.506 133 V N -2.638 117.398 119.914 0.203 0.000 3.040 133 V HA 0.847 4.968 4.120 0.001 0.000 0.312 133 V C -0.654 175.651 176.094 0.351 0.000 1.115 133 V CA -0.921 61.558 62.300 0.298 0.000 0.998 133 V CB 0.924 32.883 31.823 0.227 0.000 1.042 133 V HN 1.186 nan 8.190 nan 0.000 0.433 134 c N 3.603 122.476 118.600 0.455 0.000 2.329 134 c HA 0.770 5.341 4.570 0.001 0.000 0.329 134 c C -0.153 174.246 174.090 0.516 0.000 1.275 134 c CA -0.338 56.269 56.329 0.463 0.000 1.726 134 c CB 0.441 43.254 42.510 0.505 0.000 2.291 134 c HN 0.897 nan 8.230 nan 0.000 0.514 135 L N 4.682 126.171 121.223 0.443 0.000 2.294 135 L HA 0.560 4.901 4.340 0.001 0.000 0.283 135 L C -0.810 176.283 176.870 0.372 0.000 1.015 135 L CA -0.133 54.961 54.840 0.424 0.000 0.831 135 L CB 0.274 42.551 42.059 0.363 0.000 1.217 135 L HN 0.616 nan 8.230 nan 0.000 0.420 136 F N 4.950 124.953 119.950 0.089 0.000 2.404 136 F HA 0.661 5.188 4.527 0.001 0.000 0.358 136 F C -0.014 175.884 175.800 0.162 0.000 1.120 136 F CA -0.148 57.729 58.000 -0.205 0.000 1.144 136 F CB 0.760 39.174 39.000 -0.978 0.000 1.133 136 F HN 0.589 nan 8.300 nan 0.000 0.495 137 T N 3.705 118.297 114.554 0.064 0.000 2.841 137 T HA 0.390 4.741 4.350 0.001 0.000 0.296 137 T C -0.831 173.780 174.700 -0.149 0.000 1.166 137 T CA -0.342 61.718 62.100 -0.067 0.000 1.007 137 T CB 1.048 69.985 68.868 0.115 0.000 1.253 137 T HN 0.537 nan 8.240 nan 0.000 0.511 138 D N 0.083 120.292 120.400 -0.318 0.000 3.041 138 D HA -0.136 4.504 4.640 0.001 0.000 0.220 138 D C -0.122 176.028 176.300 -0.250 0.000 1.157 138 D CA 1.380 55.247 54.000 -0.221 0.000 0.876 138 D CB -2.178 38.651 40.800 0.049 0.000 1.107 138 D HN 0.491 nan 8.370 nan 0.000 0.422 139 F N 0.511 120.279 119.950 -0.305 0.000 2.370 139 F HA 0.486 5.014 4.527 0.001 0.000 0.324 139 F C 1.078 176.777 175.800 -0.168 0.000 1.116 139 F CA -1.500 56.349 58.000 -0.252 0.000 1.123 139 F CB 0.493 39.237 39.000 -0.427 0.000 1.238 139 F HN -0.208 nan 8.300 nan 0.000 0.536 140 D N 0.024 120.480 120.400 0.093 0.000 2.363 140 D HA 0.048 4.689 4.640 0.001 0.000 0.240 140 D C 0.661 177.014 176.300 0.090 0.000 1.236 140 D CA -0.498 53.517 54.000 0.025 0.000 0.927 140 D CB 0.850 41.673 40.800 0.039 0.000 1.150 140 D HN 0.536 nan 8.370 nan 0.000 0.458 141 S N -0.182 115.531 115.700 0.021 0.000 2.555 141 S HA -0.117 4.354 4.470 0.001 0.000 0.230 141 S C 1.447 176.097 174.600 0.083 0.000 0.978 141 S CA 0.476 58.706 58.200 0.049 0.000 0.934 141 S CB -0.208 62.990 63.200 -0.003 0.000 0.766 141 S HN 0.433 nan 8.310 nan 0.000 0.533 142 Q N 0.981 120.828 119.800 0.078 0.000 2.369 142 Q HA 0.102 4.442 4.340 0.001 0.000 0.206 142 Q C 0.558 176.605 176.000 0.078 0.000 0.963 142 Q CA 0.643 56.485 55.803 0.065 0.000 0.894 142 Q CB -0.171 28.598 28.738 0.051 0.000 0.965 142 Q HN 0.284 nan 8.270 nan 0.000 0.475 143 T N 1.483 116.109 114.554 0.121 0.000 2.889 143 T HA 0.303 4.654 4.350 0.001 0.000 0.291 143 T C -0.124 174.610 174.700 0.056 0.000 0.995 143 T CA -0.574 61.571 62.100 0.075 0.000 1.092 143 T CB 0.547 69.436 68.868 0.035 0.000 0.954 143 T HN 0.084 nan 8.240 nan 0.000 0.506 144 N N 1.478 120.188 118.700 0.016 0.000 2.284 144 N HA 0.417 5.158 4.740 0.001 0.000 0.300 144 N C -1.095 174.427 175.510 0.019 0.000 1.047 144 N CA -0.484 52.585 53.050 0.032 0.000 0.821 144 N CB 2.230 40.738 38.487 0.036 0.000 1.337 144 N HN 0.244 nan 8.380 nan 0.000 0.482 145 V N 1.744 121.693 119.914 0.058 0.000 2.364 145 V HA 0.252 4.372 4.120 0.001 0.000 0.272 145 V C 0.563 176.722 176.094 0.108 0.000 1.036 145 V CA -0.396 61.975 62.300 0.120 0.000 0.880 145 V CB 0.879 32.831 31.823 0.215 0.000 0.991 145 V HN 0.592 nan 8.190 nan 0.000 0.460 146 S N 3.893 119.647 115.700 0.089 0.000 2.669 146 S HA 0.393 4.864 4.470 0.001 0.000 0.270 146 S C 0.123 174.744 174.600 0.035 0.000 1.225 146 S CA -0.730 57.498 58.200 0.047 0.000 0.991 146 S CB 0.874 64.087 63.200 0.022 0.000 0.987 146 S HN 0.776 nan 8.310 nan 0.000 0.552 147 Q N 0.730 120.533 119.800 0.004 0.000 2.631 147 Q HA 0.284 4.625 4.340 0.001 0.000 0.210 147 Q C 0.273 176.238 176.000 -0.057 0.000 1.094 147 Q CA -0.340 55.450 55.803 -0.023 0.000 1.055 147 Q CB 0.236 28.958 28.738 -0.026 0.000 1.261 147 Q HN 0.772 nan 8.270 nan 0.000 0.615 148 S N -0.631 115.012 115.700 -0.095 0.000 2.617 148 S HA 0.256 4.727 4.470 0.001 0.000 0.283 148 S C 0.368 174.902 174.600 -0.110 0.000 1.189 148 S CA -0.765 57.358 58.200 -0.129 0.000 1.036 148 S CB 1.790 64.871 63.200 -0.198 0.000 1.014 148 S HN 0.615 nan 8.310 nan 0.000 0.522 149 K N 1.303 121.641 120.400 -0.103 0.000 1.991 149 K HA 0.061 4.382 4.320 0.001 0.000 0.207 149 K C -0.180 176.360 176.600 -0.099 0.000 1.045 149 K CA 1.372 57.608 56.287 -0.086 0.000 0.937 149 K CB -0.586 31.871 32.500 -0.073 0.000 0.720 149 K HN 0.764 nan 8.250 nan 0.000 0.438 150 D N 0.476 120.807 120.400 -0.116 0.000 2.350 150 D HA -0.029 4.611 4.640 0.001 0.000 0.249 150 D C 0.333 176.514 176.300 -0.199 0.000 1.119 150 D CA 0.121 54.042 54.000 -0.132 0.000 0.886 150 D CB 1.741 42.469 40.800 -0.119 0.000 1.195 150 D HN 0.205 nan 8.370 nan 0.000 0.437 151 S N 1.385 116.978 115.700 -0.180 0.000 2.469 151 S HA -0.173 4.298 4.470 0.001 0.000 0.238 151 S C 1.000 175.375 174.600 -0.375 0.000 0.998 151 S CA 1.203 59.272 58.200 -0.218 0.000 0.957 151 S CB -0.064 63.059 63.200 -0.129 0.000 0.764 151 S HN 0.486 nan 8.310 nan 0.000 0.514 152 D N -0.008 120.179 120.400 -0.354 0.000 2.339 152 D HA 0.098 4.739 4.640 0.001 0.000 0.217 152 D C 0.102 176.009 176.300 -0.655 0.000 1.050 152 D CA -0.030 53.707 54.000 -0.439 0.000 0.856 152 D CB 0.079 40.748 40.800 -0.220 0.000 0.922 152 D HN 0.233 nan 8.370 nan 0.000 0.518 153 V N 1.301 120.835 119.914 -0.634 0.000 2.370 153 V HA 0.273 4.394 4.120 0.001 0.000 0.283 153 V C -1.022 174.591 176.094 -0.801 0.000 1.023 153 V CA -0.889 61.048 62.300 -0.606 0.000 0.857 153 V CB 0.485 32.151 31.823 -0.262 0.000 0.985 153 V HN 0.022 nan 8.190 nan 0.000 0.443 154 Y N 5.183 125.051 120.300 -0.720 0.000 2.330 154 Y HA 0.699 5.250 4.550 0.002 0.000 0.336 154 Y C 0.182 175.565 175.900 -0.861 0.000 1.036 154 Y CA -0.877 56.661 58.100 -0.937 0.000 1.125 154 Y CB 1.385 38.840 38.460 -1.675 0.000 1.194 154 Y HN 0.433 nan 8.280 nan 0.000 0.469 155 I N 3.026 123.382 120.570 -0.357 0.000 2.534 155 I HA 0.293 4.464 4.170 0.001 0.000 0.288 155 I C -0.205 175.904 176.117 -0.013 0.000 1.077 155 I CA -0.891 60.302 61.300 -0.178 0.000 1.051 155 I CB 2.374 40.279 38.000 -0.158 0.000 1.234 155 I HN 0.612 nan 8.210 nan 0.000 0.425 156 T N 0.397 115.033 114.554 0.137 0.000 2.874 156 T HA 0.340 4.691 4.350 0.001 0.000 0.281 156 T C -0.095 174.725 174.700 0.200 0.000 0.994 156 T CA -0.796 61.420 62.100 0.194 0.000 1.015 156 T CB 1.326 70.364 68.868 0.283 0.000 1.028 156 T HN 0.334 nan 8.240 nan 0.000 0.523 157 D N 0.860 121.360 120.400 0.168 0.000 2.358 157 D HA 0.205 4.845 4.640 0.001 0.000 0.244 157 D C 0.400 176.816 176.300 0.192 0.000 1.163 157 D CA -0.352 53.743 54.000 0.159 0.000 0.945 157 D CB 0.850 41.721 40.800 0.118 0.000 1.152 157 D HN 0.733 nan 8.370 nan 0.000 0.451 158 K N -0.958 119.562 120.400 0.199 0.000 2.270 158 K HA 0.373 4.694 4.320 0.001 0.000 0.276 158 K C -0.243 176.442 176.600 0.142 0.000 1.023 158 K CA -0.446 55.979 56.287 0.230 0.000 0.955 158 K CB 0.583 33.271 32.500 0.314 0.000 0.975 158 K HN 0.391 nan 8.250 nan 0.000 0.471 159 T N -1.388 113.228 114.554 0.103 0.000 2.896 159 T HA 0.460 4.811 4.350 0.001 0.000 0.297 159 T C -0.501 174.189 174.700 -0.016 0.000 1.108 159 T CA -1.017 61.113 62.100 0.050 0.000 1.004 159 T CB 1.491 70.396 68.868 0.061 0.000 1.159 159 T HN 0.330 nan 8.240 nan 0.000 0.499 160 V N 2.156 122.050 119.914 -0.034 0.000 2.547 160 V HA 0.675 4.795 4.120 0.001 0.000 0.299 160 V C -0.274 175.782 176.094 -0.063 0.000 1.040 160 V CA -0.951 61.298 62.300 -0.085 0.000 0.913 160 V CB 1.452 33.222 31.823 -0.089 0.000 0.992 160 V HN 0.957 nan 8.190 nan 0.000 0.449 161 L N 3.080 124.250 121.223 -0.087 0.000 2.386 161 L HA 0.692 5.033 4.340 0.001 0.000 0.271 161 L C -1.233 175.598 176.870 -0.065 0.000 0.993 161 L CA -0.294 54.517 54.840 -0.048 0.000 0.819 161 L CB 2.016 44.065 42.059 -0.017 0.000 1.294 161 L HN 0.664 nan 8.230 nan 0.000 0.414 162 D N 5.371 125.752 120.400 -0.032 0.000 2.375 162 D HA 0.387 5.028 4.640 0.001 0.000 0.247 162 D C -1.017 175.298 176.300 0.025 0.000 1.061 162 D CA -0.300 53.684 54.000 -0.027 0.000 0.834 162 D CB 1.947 42.728 40.800 -0.032 0.000 1.247 162 D HN 0.546 nan 8.370 nan 0.000 0.489 163 M N 4.963 124.608 119.600 0.073 0.000 2.268 163 M HA 0.209 4.689 4.480 0.001 0.000 0.340 163 M C 1.279 177.626 176.300 0.078 0.000 1.099 163 M CA -0.814 54.543 55.300 0.096 0.000 1.053 163 M CB 1.240 33.942 32.600 0.170 0.000 1.284 163 M HN 0.113 nan 8.290 nan 0.000 0.410 164 R N -0.141 120.384 120.500 0.041 0.000 2.105 164 R HA -0.127 4.214 4.340 0.001 0.000 0.239 164 R C 1.981 178.300 176.300 0.032 0.000 1.135 164 R CA 1.859 57.977 56.100 0.030 0.000 0.967 164 R CB -1.627 28.682 30.300 0.016 0.000 0.861 164 R HN 0.690 nan 8.270 nan 0.000 0.442 165 S N 1.608 117.325 115.700 0.028 0.000 2.368 165 S HA -0.187 4.283 4.470 0.001 0.000 0.226 165 S C 1.961 176.575 174.600 0.022 0.000 1.044 165 S CA 1.703 59.914 58.200 0.018 0.000 1.062 165 S CB -0.417 62.789 63.200 0.010 0.000 0.931 165 S HN 0.323 nan 8.310 nan 0.000 0.440 166 M N 1.111 120.735 119.600 0.039 0.000 2.494 166 M HA 0.198 4.679 4.480 0.001 0.000 0.232 166 M C -0.762 175.595 176.300 0.094 0.000 1.137 166 M CA 0.066 55.392 55.300 0.043 0.000 1.012 166 M CB -0.474 32.130 32.600 0.006 0.000 1.567 166 M HN 0.093 nan 8.290 nan 0.000 0.486 167 D N 1.013 121.464 120.400 0.085 0.000 2.697 167 D HA -0.221 4.419 4.640 0.001 0.000 0.235 167 D C -0.888 175.499 176.300 0.145 0.000 1.167 167 D CA 0.904 54.951 54.000 0.078 0.000 0.656 167 D CB -1.278 39.552 40.800 0.050 0.000 1.025 167 D HN 0.341 nan 8.370 nan 0.000 0.419 168 F N 0.321 120.253 119.950 -0.029 0.000 2.565 168 F HA 0.556 5.084 4.527 0.001 0.000 0.313 168 F C -0.583 175.191 175.800 -0.044 0.000 1.091 168 F CA -0.778 57.199 58.000 -0.037 0.000 0.915 168 F CB 1.482 40.461 39.000 -0.037 0.000 1.208 168 F HN -0.267 nan 8.300 nan 0.000 0.453 169 K N 3.113 122.993 120.400 -0.867 0.000 2.426 169 K HA 0.747 5.068 4.320 0.001 0.000 0.251 169 K C -1.489 174.523 176.600 -0.980 0.000 0.941 169 K CA -0.960 54.934 56.287 -0.655 0.000 0.808 169 K CB 2.298 34.576 32.500 -0.370 0.000 1.265 169 K HN 0.682 nan 8.250 nan 0.000 0.432 170 S N 1.025 116.382 115.700 -0.571 0.000 2.533 170 S HA 0.442 4.913 4.470 0.001 0.000 0.271 170 S C -1.132 173.243 174.600 -0.375 0.000 1.143 170 S CA -1.161 56.753 58.200 -0.477 0.000 0.891 170 S CB 1.219 64.261 63.200 -0.263 0.000 1.105 170 S HN 0.477 nan 8.310 nan 0.000 0.468 171 N N 1.460 119.825 118.700 -0.558 0.000 2.508 171 N HA 0.759 5.500 4.740 0.001 0.000 0.285 171 N C -0.535 174.535 175.510 -0.733 0.000 1.144 171 N CA -0.252 52.400 53.050 -0.664 0.000 0.978 171 N CB 1.796 39.655 38.487 -1.047 0.000 1.180 171 N HN 0.974 nan 8.380 nan 0.000 0.484 172 S N -0.882 114.635 115.700 -0.306 0.000 2.567 172 S HA 0.837 5.308 4.470 0.001 0.000 0.270 172 S C -1.629 173.112 174.600 0.234 0.000 1.152 172 S CA -0.926 57.264 58.200 -0.017 0.000 0.835 172 S CB 1.621 64.834 63.200 0.023 0.000 1.115 172 S HN 0.705 nan 8.310 nan 0.000 0.459 173 A N 1.016 124.048 122.820 0.354 0.000 2.539 173 A HA 0.855 5.176 4.320 0.001 0.000 0.296 173 A C -1.252 176.650 177.584 0.531 0.000 1.073 173 A CA -0.777 51.519 52.037 0.431 0.000 0.700 173 A CB 1.688 20.997 19.000 0.514 0.000 1.296 173 A HN 1.334 nan 8.150 nan 0.000 0.405 174 V N 0.238 120.465 119.914 0.522 0.000 2.769 174 V HA 0.880 5.001 4.120 0.001 0.000 0.312 174 V C 0.224 176.640 176.094 0.536 0.000 1.061 174 V CA -0.070 62.571 62.300 0.568 0.000 0.931 174 V CB 1.758 33.874 31.823 0.488 0.000 1.010 174 V HN 1.631 nan 8.190 nan 0.000 0.433 175 A N 3.505 126.631 122.820 0.509 0.000 2.422 175 A HA 0.955 5.275 4.320 0.001 0.000 0.302 175 A C -1.546 176.297 177.584 0.432 0.000 1.041 175 A CA -0.570 51.601 52.037 0.223 0.000 0.708 175 A CB 1.450 20.327 19.000 -0.205 0.000 1.257 175 A HN 1.381 nan 8.150 nan 0.000 0.414 176 W N 0.863 122.150 121.300 -0.021 0.000 3.213 176 W HA 0.808 5.469 4.660 0.001 0.000 0.318 176 W C -0.802 175.357 176.519 -0.600 0.000 1.248 176 W CA -0.531 56.651 57.345 -0.272 0.000 1.187 176 W CB 1.053 30.476 29.460 -0.061 0.000 1.403 176 W HN 1.041 nan 8.180 nan 0.000 0.556 177 S N 0.572 115.804 115.700 -0.781 0.000 2.556 177 S HA 0.251 4.721 4.470 0.001 0.000 0.271 177 S C -0.544 173.906 174.600 -0.249 0.000 1.135 177 S CA -0.505 57.291 58.200 -0.672 0.000 0.858 177 S CB 1.716 64.241 63.200 -1.124 0.000 1.114 177 S HN 0.670 nan 8.310 nan 0.000 0.468 178 N N 1.590 120.232 118.700 -0.097 0.000 2.422 178 N HA 0.153 4.894 4.740 0.001 0.000 0.181 178 N C 0.478 175.978 175.510 -0.017 0.000 1.080 178 N CA 0.492 53.541 53.050 -0.001 0.000 0.893 178 N CB 0.102 38.617 38.487 0.047 0.000 0.973 178 N HN 0.386 nan 8.380 nan 0.000 0.456 179 K N -0.469 119.901 120.400 -0.050 0.000 2.181 179 K HA 0.002 4.323 4.320 0.001 0.000 0.239 179 K C 0.871 177.507 176.600 0.061 0.000 1.073 179 K CA 0.141 56.434 56.287 0.010 0.000 0.839 179 K CB 0.625 33.144 32.500 0.031 0.000 1.116 179 K HN -0.034 nan 8.250 nan 0.000 0.518 180 S N -0.059 115.684 115.700 0.071 0.000 2.599 180 S HA -0.062 4.409 4.470 0.001 0.000 0.236 180 S C 0.978 175.633 174.600 0.092 0.000 1.077 180 S CA 0.440 58.686 58.200 0.077 0.000 0.906 180 S CB 0.013 63.240 63.200 0.045 0.000 0.804 180 S HN 0.628 nan 8.310 nan 0.000 0.497 181 D N 0.587 121.032 120.400 0.076 0.000 2.371 181 D HA -0.071 4.570 4.640 0.001 0.000 0.221 181 D C 0.497 176.837 176.300 0.066 0.000 0.986 181 D CA -0.073 53.956 54.000 0.048 0.000 0.899 181 D CB -0.489 40.322 40.800 0.019 0.000 0.902 181 D HN 0.451 nan 8.370 nan 0.000 0.530 182 F N 2.046 121.980 119.950 -0.028 0.000 2.504 182 F HA 0.397 4.925 4.527 0.001 0.000 0.369 182 F C -0.183 175.612 175.800 -0.009 0.000 1.082 182 F CA -0.644 57.336 58.000 -0.032 0.000 1.216 182 F CB 0.694 39.674 39.000 -0.033 0.000 1.108 182 F HN 0.044 nan 8.300 nan 0.000 0.554 183 A N 4.834 127.273 122.820 -0.636 0.000 2.539 183 A HA 0.419 4.739 4.320 0.001 0.000 0.296 183 A C 0.235 177.458 177.584 -0.602 0.000 1.073 183 A CA -0.624 51.163 52.037 -0.415 0.000 0.700 183 A CB 0.607 19.490 19.000 -0.195 0.000 1.296 183 A HN 0.916 nan 8.150 nan 0.000 0.405 184 c N 0.860 119.302 118.600 -0.263 0.000 2.422 184 c HA 0.067 4.638 4.570 0.001 0.000 0.286 184 c C 2.830 176.909 174.090 -0.019 0.000 1.412 184 c CA 1.368 57.651 56.329 -0.077 0.000 1.786 184 c CB -1.732 40.859 42.510 0.135 0.000 1.835 184 c HN 0.916 nan 8.230 nan 0.000 0.533 185 A N 2.320 125.040 122.820 -0.167 0.000 1.930 185 A HA -0.139 4.182 4.320 0.001 0.000 0.217 185 A C 1.869 179.255 177.584 -0.330 0.000 1.175 185 A CA 1.874 53.717 52.037 -0.323 0.000 0.627 185 A CB -0.373 18.441 19.000 -0.310 0.000 0.815 185 A HN 0.772 nan 8.150 nan 0.000 0.443 186 N N -0.998 117.528 118.700 -0.289 0.000 2.200 186 N HA 0.312 5.053 4.740 0.001 0.000 0.224 186 N C 1.168 176.514 175.510 -0.273 0.000 1.179 186 N CA 0.754 53.654 53.050 -0.250 0.000 0.877 186 N CB 0.053 38.403 38.487 -0.229 0.000 1.072 186 N HN 0.219 nan 8.380 nan 0.000 0.519 187 A N 1.060 123.686 122.820 -0.323 0.000 1.873 187 A HA -0.055 4.266 4.320 0.001 0.000 0.218 187 A C 0.648 177.989 177.584 -0.405 0.000 1.193 187 A CA 1.090 52.865 52.037 -0.436 0.000 0.629 187 A CB -0.750 18.068 19.000 -0.303 0.000 0.826 187 A HN 0.242 nan 8.150 nan 0.000 0.447 188 F N -0.196 119.671 119.950 -0.138 0.000 2.983 188 F HA 0.281 4.809 4.527 0.001 0.000 0.307 188 F C 1.124 176.830 175.800 -0.156 0.000 1.218 188 F CA -0.554 57.354 58.000 -0.155 0.000 1.323 188 F CB -0.425 38.400 39.000 -0.291 0.000 0.989 188 F HN 0.094 nan 8.300 nan 0.000 0.509 189 N N 0.498 119.179 118.700 -0.031 0.000 2.396 189 N HA -0.161 4.580 4.740 0.001 0.000 0.180 189 N C 1.542 177.027 175.510 -0.043 0.000 1.028 189 N CA 0.727 53.745 53.050 -0.054 0.000 0.893 189 N CB -0.150 38.283 38.487 -0.090 0.000 0.967 189 N HN 0.189 nan 8.380 nan 0.000 0.440 190 N N -0.653 118.024 118.700 -0.038 0.000 2.314 190 N HA 0.128 4.869 4.740 0.001 0.000 0.200 190 N C -1.099 174.405 175.510 -0.010 0.000 1.135 190 N CA -0.072 52.959 53.050 -0.032 0.000 0.835 190 N CB 0.317 38.777 38.487 -0.044 0.000 0.989 190 N HN -0.104 nan 8.380 nan 0.000 0.478 191 S N -0.268 115.435 115.700 0.004 0.000 2.599 191 S HA 0.445 4.916 4.470 0.001 0.000 0.294 191 S C -0.550 174.038 174.600 -0.020 0.000 1.094 191 S CA -0.766 57.440 58.200 0.010 0.000 0.931 191 S CB 1.433 64.666 63.200 0.056 0.000 1.093 191 S HN 0.002 nan 8.310 nan 0.000 0.488 192 I N 2.989 123.549 120.570 -0.017 0.000 2.278 192 I HA 0.240 4.411 4.170 0.001 0.000 0.296 192 I C -0.676 175.423 176.117 -0.031 0.000 1.121 192 I CA -0.079 61.209 61.300 -0.019 0.000 1.267 192 I CB -1.003 36.996 38.000 -0.003 0.000 1.447 192 I HN 0.404 nan 8.210 nan 0.000 0.509 193 I N 8.535 129.068 120.570 -0.062 0.000 2.437 193 I HA 0.387 4.558 4.170 0.001 0.000 0.298 193 I C -1.871 174.250 176.117 0.007 0.000 0.984 193 I CA -2.261 58.990 61.300 -0.082 0.000 1.214 193 I CB 0.557 38.373 38.000 -0.307 0.000 1.365 193 I HN 0.302 nan 8.210 nan 0.000 0.469 194 P HA -0.052 nan 4.420 nan 0.000 0.263 194 P C 0.537 177.878 177.300 0.068 0.000 1.175 194 P CA 0.190 63.339 63.100 0.080 0.000 0.761 194 P CB 0.579 32.352 31.700 0.121 0.000 0.794 195 E N 2.578 122.814 120.200 0.059 0.000 2.085 195 E HA -0.222 4.129 4.350 0.001 0.000 0.194 195 E C 0.413 177.063 176.600 0.083 0.000 0.994 195 E CA 1.838 58.275 56.400 0.061 0.000 0.801 195 E CB -0.454 29.273 29.700 0.046 0.000 0.743 195 E HN 0.562 nan 8.360 nan 0.000 0.453 196 D N -0.809 119.640 120.400 0.081 0.000 2.881 196 D HA 0.045 4.686 4.640 0.001 0.000 0.240 196 D C -0.647 175.715 176.300 0.104 0.000 1.249 196 D CA -0.155 53.901 54.000 0.093 0.000 0.839 196 D CB 0.038 40.883 40.800 0.075 0.000 1.042 196 D HN -0.182 nan 8.370 nan 0.000 0.475 197 T N 1.111 115.722 114.554 0.094 0.000 2.779 197 T HA 0.086 4.436 4.350 0.001 0.000 0.296 197 T C -0.257 174.408 174.700 -0.058 0.000 0.938 197 T CA -0.545 61.551 62.100 -0.005 0.000 1.119 197 T CB 0.044 68.833 68.868 -0.131 0.000 0.891 197 T HN 0.179 nan 8.240 nan 0.000 0.526 198 F N 4.540 124.358 119.950 -0.221 0.000 2.543 198 F HA 0.338 4.866 4.527 0.001 0.000 0.375 198 F C -0.765 174.795 175.800 -0.400 0.000 1.075 198 F CA -1.295 56.591 58.000 -0.189 0.000 1.225 198 F CB -0.163 38.759 39.000 -0.129 0.000 1.099 198 F HN 0.438 nan 8.300 nan 0.000 0.561 199 F N 7.313 126.885 119.950 -0.630 0.000 2.443 199 F HA 0.379 4.906 4.527 0.001 0.000 0.369 199 F C -1.986 173.361 175.800 -0.755 0.000 1.090 199 F CA -2.393 55.256 58.000 -0.585 0.000 1.129 199 F CB 0.275 39.106 39.000 -0.282 0.000 1.367 199 F HN 0.384 nan 8.300 nan 0.000 0.465 200 P HA -0.069 nan 4.420 nan 0.000 0.259 200 P C 0.570 177.791 177.300 -0.131 0.000 1.163 200 P CA 0.610 63.439 63.100 -0.453 0.000 0.760 200 P CB 1.089 32.713 31.700 -0.126 0.000 0.762 201 S N 2.863 118.534 115.700 -0.048 0.000 2.384 201 S HA 0.527 4.998 4.470 0.001 0.000 0.217 201 S C -0.274 174.344 174.600 0.030 0.000 1.041 201 S CA 1.264 59.465 58.200 0.002 0.000 0.948 201 S CB -1.123 62.092 63.200 0.025 0.000 0.872 201 S HN 0.685 nan 8.310 nan 0.000 0.512 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 nan 63.100 nan 0.000 0.800 202 P CB 0.000 nan 31.700 nan 0.000 0.726