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 1g0x_1_A DATA FIRST_RESID 2 DATA SEQUENCE HLPKPTLWAE PGSVITQGSP VTLRcQGXXX TQEYRLYREK KTAPWITRIP DATA SEQUENCE QELVKKGQFP IPSITWEHAG RYRcYYGSDT AGRSESSDPL ELVVTGAYIK DATA SEQUENCE PTLSAQPSPV VNSGGNVTLQ cDSQVAFDGF ILcKEGEXXH PQcLNSQPHA DATA SEQUENCE RGSSRAIFSV GPVSPSRRWW YRcYAYDSNS PYEWSLPSDL LELLVLG 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.373 175.328 0.076 0.000 0.993 2 H CA 0.000 56.210 56.048 0.270 0.000 1.023 2 H CB 0.000 29.879 29.762 0.196 0.000 1.292 3 L N 1.178 122.532 121.223 0.219 0.000 2.865 3 L HA 0.245 4.585 4.340 0.000 0.000 0.167 3 L C -1.920 174.998 176.870 0.081 0.000 1.135 3 L CA -0.638 54.257 54.840 0.092 0.000 0.895 3 L CB -0.790 41.325 42.059 0.093 0.000 1.643 3 L HN 0.254 nan 8.230 nan 0.000 0.518 4 P HA -0.012 nan 4.420 nan 0.000 0.262 4 P C -0.962 176.457 177.300 0.198 0.000 1.182 4 P CA 0.164 63.358 63.100 0.155 0.000 0.761 4 P CB 0.169 31.967 31.700 0.163 0.000 0.795 5 K N 5.652 126.130 120.400 0.130 0.000 2.436 5 K HA 0.229 4.549 4.320 0.000 0.000 0.275 5 K C -2.197 174.550 176.600 0.244 0.000 0.999 5 K CA -1.340 55.036 56.287 0.147 0.000 0.980 5 K CB -0.277 32.282 32.500 0.098 0.000 0.919 5 K HN 0.286 nan 8.250 nan 0.000 0.484 6 P HA 0.096 nan 4.420 nan 0.000 0.282 6 P C -0.778 176.662 177.300 0.233 0.000 1.287 6 P CA -0.540 62.767 63.100 0.344 0.000 0.792 6 P CB 0.739 32.744 31.700 0.509 0.000 1.163 7 T N 0.973 115.665 114.554 0.230 0.000 2.795 7 T HA 0.440 4.790 4.350 0.000 0.000 0.282 7 T C -0.301 174.600 174.700 0.336 0.000 0.980 7 T CA -0.188 62.041 62.100 0.214 0.000 1.012 7 T CB 0.301 69.245 68.868 0.128 0.000 0.936 7 T HN 0.251 nan 8.240 nan 0.000 0.457 8 L N 5.556 126.943 121.223 0.273 0.000 2.333 8 L HA 0.872 5.212 4.340 0.000 0.000 0.280 8 L C -1.282 175.775 176.870 0.313 0.000 1.004 8 L CA -0.462 54.510 54.840 0.220 0.000 0.820 8 L CB 0.812 42.905 42.059 0.057 0.000 1.247 8 L HN 0.898 nan 8.230 nan 0.000 0.416 9 W N 4.342 125.603 121.300 -0.064 0.000 3.018 9 W HA 0.926 5.586 4.660 0.000 0.000 0.352 9 W C -1.826 174.657 176.519 -0.061 0.000 1.230 9 W CA -0.734 56.569 57.345 -0.071 0.000 1.162 9 W CB 0.999 30.416 29.460 -0.073 0.000 1.483 9 W HN 0.759 nan 8.180 nan 0.000 0.584 10 A N 1.047 123.899 122.820 0.052 0.000 2.386 10 A HA 0.752 5.072 4.320 0.000 0.000 0.311 10 A C -1.320 176.314 177.584 0.084 0.000 1.068 10 A CA -0.867 51.117 52.037 -0.089 0.000 0.743 10 A CB 1.629 20.580 19.000 -0.082 0.000 1.258 10 A HN 0.639 nan 8.150 nan 0.000 0.429 11 E N 3.012 123.190 120.200 -0.037 0.000 2.234 11 E HA 0.338 4.689 4.350 0.000 0.000 0.266 11 E C -2.091 174.476 176.600 -0.055 0.000 0.877 11 E CA -1.801 54.619 56.400 0.032 0.000 0.758 11 E CB 2.489 32.217 29.700 0.046 0.000 1.170 11 E HN 0.465 nan 8.360 nan 0.000 0.415 12 P HA -0.016 nan 4.420 nan 0.000 0.225 12 P C 0.282 177.538 177.300 -0.072 0.000 1.156 12 P CA 0.596 63.664 63.100 -0.054 0.000 0.787 12 P CB 0.708 32.356 31.700 -0.087 0.000 0.802 13 G N -0.634 108.150 108.800 -0.027 0.000 2.548 13 G HA2 0.307 4.268 3.960 0.000 0.000 0.301 13 G HA3 0.307 4.268 3.960 0.000 0.000 0.301 13 G C 0.010 174.924 174.900 0.024 0.000 1.349 13 G CA 0.197 45.331 45.100 0.056 0.000 0.792 13 G HN -0.059 nan 8.290 nan 0.000 0.481 14 S N -1.666 114.061 115.700 0.045 0.000 2.556 14 S HA 0.310 4.780 4.470 0.000 0.000 0.216 14 S C 0.275 174.779 174.600 -0.160 0.000 0.970 14 S CA 0.084 58.245 58.200 -0.065 0.000 0.912 14 S CB 0.434 63.610 63.200 -0.040 0.000 0.790 14 S HN 0.711 nan 8.310 nan 0.000 0.504 15 V N 3.761 123.587 119.914 -0.147 0.000 2.304 15 V HA 0.488 4.608 4.120 0.000 0.000 0.278 15 V C -0.841 175.150 176.094 -0.172 0.000 1.018 15 V CA -0.650 61.501 62.300 -0.248 0.000 0.814 15 V CB 0.868 32.575 31.823 -0.193 0.000 1.021 15 V HN 0.390 nan 8.190 nan 0.000 0.440 16 I N 3.717 124.163 120.570 -0.207 0.000 2.474 16 I HA 0.388 4.558 4.170 0.000 0.000 0.294 16 I C 0.743 176.773 176.117 -0.146 0.000 1.005 16 I CA -0.328 60.872 61.300 -0.166 0.000 1.113 16 I CB 2.244 40.117 38.000 -0.211 0.000 1.289 16 I HN 0.636 nan 8.210 nan 0.000 0.436 17 T N 2.761 117.260 114.554 -0.092 0.000 2.901 17 T HA 0.104 4.454 4.350 0.000 0.000 0.301 17 T C 0.297 174.899 174.700 -0.162 0.000 1.012 17 T CA -0.513 61.549 62.100 -0.062 0.000 1.135 17 T CB 1.190 70.050 68.868 -0.012 0.000 0.936 17 T HN 0.604 nan 8.240 nan 0.000 0.539 18 Q N 1.397 121.062 119.800 -0.225 0.000 2.310 18 Q HA 0.171 4.511 4.340 0.000 0.000 0.315 18 Q C 1.469 177.283 176.000 -0.310 0.000 1.081 18 Q CA 1.764 57.302 55.803 -0.443 0.000 0.981 18 Q CB -0.152 28.104 28.738 -0.804 0.000 1.184 18 Q HN 1.329 nan 8.270 nan 0.000 0.389 19 G N 2.887 111.490 108.800 -0.328 0.000 2.217 19 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 19 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 19 G C 0.020 174.803 174.900 -0.196 0.000 0.990 19 G CA 0.266 45.227 45.100 -0.232 0.000 0.627 19 G HN 0.638 nan 8.290 nan 0.000 0.522 20 S N 2.721 118.300 115.700 -0.201 0.000 2.646 20 S HA 0.681 5.152 4.470 0.000 0.000 0.276 20 S C -1.992 172.479 174.600 -0.215 0.000 1.222 20 S CA -0.660 57.437 58.200 -0.173 0.000 1.014 20 S CB 2.259 65.375 63.200 -0.141 0.000 0.991 20 S HN 0.419 nan 8.310 nan 0.000 0.533 21 P HA 0.532 nan 4.420 nan 0.000 0.282 21 P C -1.190 175.980 177.300 -0.217 0.000 1.259 21 P CA -0.426 62.546 63.100 -0.213 0.000 0.826 21 P CB 1.242 32.845 31.700 -0.162 0.000 1.064 22 V N 0.602 120.363 119.914 -0.255 0.000 3.098 22 V HA 0.423 4.544 4.120 0.000 0.000 0.294 22 V C -1.453 174.492 176.094 -0.249 0.000 1.351 22 V CA -0.233 61.924 62.300 -0.238 0.000 0.999 22 V CB 2.404 34.064 31.823 -0.272 0.000 1.104 22 V HN 0.612 nan 8.190 nan 0.000 0.438 23 T N 7.005 121.435 114.554 -0.207 0.000 2.809 23 T HA 0.577 4.927 4.350 0.000 0.000 0.284 23 T C -0.577 173.980 174.700 -0.239 0.000 0.992 23 T CA -0.331 61.652 62.100 -0.194 0.000 0.957 23 T CB 1.099 69.865 68.868 -0.171 0.000 0.942 23 T HN 0.577 nan 8.240 nan 0.000 0.439 24 L N 4.025 125.141 121.223 -0.178 0.000 2.326 24 L HA 0.585 4.925 4.340 0.000 0.000 0.278 24 L C 0.562 177.263 176.870 -0.281 0.000 1.092 24 L CA -0.563 54.131 54.840 -0.244 0.000 0.810 24 L CB 0.833 42.782 42.059 -0.185 0.000 1.153 24 L HN 0.424 nan 8.230 nan 0.000 0.439 25 R N 1.870 121.985 120.500 -0.641 0.000 2.686 25 R HA 0.551 4.891 4.340 0.000 0.000 0.283 25 R C -1.496 174.366 176.300 -0.729 0.000 0.978 25 R CA -0.555 55.028 56.100 -0.861 0.000 0.897 25 R CB 2.393 31.697 30.300 -1.659 0.000 1.192 25 R HN 0.585 nan 8.270 nan 0.000 0.457 26 c N 1.970 120.305 118.600 -0.442 0.000 2.498 26 c HA 0.496 5.066 4.570 0.000 0.000 0.316 26 c C -1.016 172.907 174.090 -0.277 0.000 1.209 26 c CA -0.219 55.982 56.329 -0.213 0.000 1.518 26 c CB 1.607 44.026 42.510 -0.152 0.000 2.147 26 c HN 0.898 nan 8.230 nan 0.000 0.483 27 Q N 3.431 123.318 119.800 0.145 0.000 2.271 27 Q HA 0.611 4.952 4.340 0.000 0.000 0.268 27 Q C -0.659 175.503 176.000 0.270 0.000 1.021 27 Q CA -0.216 55.712 55.803 0.207 0.000 0.802 27 Q CB 1.959 30.882 28.738 0.308 0.000 1.282 27 Q HN 1.021 nan 8.270 nan 0.000 0.431 33 Q N -0.146 119.459 119.800 -0.325 0.000 2.181 33 Q HA 0.241 4.581 4.340 0.000 0.000 0.244 33 Q C -0.021 175.891 176.000 -0.146 0.000 0.745 33 Q CA 0.016 55.740 55.803 -0.133 0.000 0.934 33 Q CB 1.349 30.075 28.738 -0.021 0.000 1.220 33 Q HN 0.303 nan 8.270 nan 0.000 0.478 34 E N 1.333 121.416 120.200 -0.195 0.000 2.515 34 E HA 0.058 4.409 4.350 0.000 0.000 0.315 34 E C -1.156 175.389 176.600 -0.091 0.000 1.523 34 E CA -0.109 56.256 56.400 -0.057 0.000 1.704 34 E CB -0.017 29.730 29.700 0.078 0.000 1.395 34 E HN 0.187 nan 8.360 nan 0.000 0.490 35 Y N 0.501 120.848 120.300 0.078 0.000 2.346 35 Y HA 0.176 4.726 4.550 0.000 0.000 0.330 35 Y C 0.796 176.717 175.900 0.034 0.000 1.178 35 Y CA -0.167 57.993 58.100 0.100 0.000 1.331 35 Y CB 0.764 39.332 38.460 0.180 0.000 1.253 35 Y HN -0.009 nan 8.280 nan 0.000 0.529 36 R N 3.579 124.066 120.500 -0.023 0.000 2.473 36 R HA 0.371 4.711 4.340 0.000 0.000 0.303 36 R C -1.758 174.355 176.300 -0.312 0.000 1.002 36 R CA -0.958 54.974 56.100 -0.280 0.000 0.884 36 R CB 1.588 31.420 30.300 -0.779 0.000 1.173 36 R HN 0.479 nan 8.270 nan 0.000 0.464 37 L N 4.411 125.432 121.223 -0.337 0.000 2.322 37 L HA 0.557 4.898 4.340 0.000 0.000 0.279 37 L C -1.207 175.541 176.870 -0.202 0.000 1.036 37 L CA -0.464 54.088 54.840 -0.481 0.000 0.807 37 L CB 0.892 42.258 42.059 -1.156 0.000 1.226 37 L HN 0.551 nan 8.230 nan 0.000 0.433 38 Y N 1.975 122.180 120.300 -0.158 0.000 2.609 38 Y HA 0.636 5.186 4.550 0.000 0.000 0.336 38 Y C -1.135 174.679 175.900 -0.143 0.000 1.129 38 Y CA -1.392 56.633 58.100 -0.124 0.000 1.040 38 Y CB 0.954 39.373 38.460 -0.070 0.000 1.310 38 Y HN 0.708 nan 8.280 nan 0.000 0.460 39 R N 1.940 122.374 120.500 -0.110 0.000 2.407 39 R HA 0.394 4.734 4.340 0.000 0.000 0.303 39 R C -0.908 175.348 176.300 -0.074 0.000 0.981 39 R CA -0.488 55.329 56.100 -0.471 0.000 0.905 39 R CB 1.187 31.066 30.300 -0.700 0.000 1.099 39 R HN 0.935 nan 8.270 nan 0.000 0.459 40 E N 2.896 123.037 120.200 -0.098 0.000 2.373 40 E HA 0.036 4.386 4.350 0.000 0.000 0.263 40 E C -0.079 176.529 176.600 0.013 0.000 1.073 40 E CA -0.473 55.956 56.400 0.048 0.000 0.894 40 E CB 0.759 30.488 29.700 0.049 0.000 1.008 40 E HN 0.584 nan 8.360 nan 0.000 0.420 41 K N 0.009 120.432 120.400 0.039 0.000 3.443 41 K HA -0.247 4.073 4.320 0.000 0.000 0.323 41 K C 0.013 176.625 176.600 0.020 0.000 0.757 41 K CA 1.868 58.175 56.287 0.033 0.000 1.417 41 K CB -1.093 31.439 32.500 0.052 0.000 1.338 41 K HN 0.610 nan 8.250 nan 0.000 0.459 42 K N 1.732 122.136 120.400 0.005 0.000 2.581 42 K HA 0.207 4.527 4.320 0.000 0.000 0.249 42 K C -0.559 176.032 176.600 -0.014 0.000 0.966 42 K CA 0.197 56.486 56.287 0.004 0.000 0.811 42 K CB 1.515 34.027 32.500 0.021 0.000 1.223 42 K HN 0.157 nan 8.250 nan 0.000 0.438 43 T N 0.480 115.028 114.554 -0.010 0.000 2.906 43 T HA 0.280 4.631 4.350 0.000 0.000 0.320 43 T C 0.234 174.927 174.700 -0.013 0.000 1.088 43 T CA -0.442 61.647 62.100 -0.019 0.000 1.120 43 T CB 1.009 69.866 68.868 -0.019 0.000 1.000 43 T HN 0.535 nan 8.240 nan 0.000 0.550 44 A N 4.082 126.881 122.820 -0.036 0.000 2.431 44 A HA 0.620 4.940 4.320 0.000 0.000 0.318 44 A C -1.651 175.875 177.584 -0.097 0.000 1.330 44 A CA -1.808 50.233 52.037 0.008 0.000 0.804 44 A CB 0.921 19.974 19.000 0.089 0.000 1.135 44 A HN 0.657 nan 8.150 nan 0.000 0.483 45 P HA -0.179 nan 4.420 nan 0.000 0.219 45 P C 1.607 178.920 177.300 0.021 0.000 1.146 45 P CA 1.311 64.410 63.100 -0.001 0.000 0.808 45 P CB -0.031 31.694 31.700 0.042 0.000 0.779 46 W N 0.029 121.342 121.300 0.022 0.000 2.342 46 W HA -0.137 4.523 4.660 0.000 0.000 0.297 46 W C 1.467 178.045 176.519 0.099 0.000 1.213 46 W CA 0.703 58.084 57.345 0.060 0.000 1.251 46 W CB -1.722 27.796 29.460 0.097 0.000 1.136 46 W HN -0.050 nan 8.180 nan 0.000 0.526 47 I N 2.445 122.487 120.570 -0.879 0.000 2.163 47 I HA -0.333 3.837 4.170 0.000 0.000 0.243 47 I C 2.858 178.844 176.117 -0.218 0.000 1.085 47 I CA 2.850 63.664 61.300 -0.811 0.000 1.347 47 I CB -1.123 36.367 38.000 -0.850 0.000 1.044 47 I HN 0.044 nan 8.210 nan 0.000 0.408 48 T N -1.325 113.141 114.554 -0.146 0.000 2.977 48 T HA -0.153 4.197 4.350 0.000 0.000 0.271 48 T C 1.823 176.528 174.700 0.008 0.000 1.105 48 T CA 0.915 62.989 62.100 -0.043 0.000 1.116 48 T CB -0.363 68.486 68.868 -0.032 0.000 0.878 48 T HN 0.350 nan 8.240 nan 0.000 0.509 49 R N 0.105 120.631 120.500 0.043 0.000 2.310 49 R HA 0.279 4.619 4.340 0.000 0.000 0.202 49 R C 0.057 176.408 176.300 0.084 0.000 0.933 49 R CA -0.198 55.947 56.100 0.075 0.000 1.054 49 R CB 0.078 30.446 30.300 0.114 0.000 0.985 49 R HN 0.380 nan 8.270 nan 0.000 0.489 50 I N 2.911 123.535 120.570 0.090 0.000 2.556 50 I HA 0.099 4.269 4.170 0.000 0.000 0.284 50 I C -1.976 174.144 176.117 0.005 0.000 1.114 50 I CA -2.845 58.497 61.300 0.070 0.000 1.418 50 I CB 0.190 38.240 38.000 0.084 0.000 1.394 50 I HN -0.251 nan 8.210 nan 0.000 0.552 51 P HA 0.019 nan 4.420 nan 0.000 0.266 51 P C 0.551 177.816 177.300 -0.058 0.000 1.195 51 P CA -0.089 62.993 63.100 -0.029 0.000 0.768 51 P CB 0.568 32.249 31.700 -0.032 0.000 0.838 52 Q N 2.971 122.748 119.800 -0.039 0.000 2.234 52 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 52 Q C 1.713 177.677 176.000 -0.060 0.000 0.980 52 Q CA 1.864 57.642 55.803 -0.043 0.000 0.869 52 Q CB -0.489 28.238 28.738 -0.018 0.000 0.912 52 Q HN 0.625 nan 8.270 nan 0.000 0.436 53 E N -0.853 119.313 120.200 -0.057 0.000 2.204 53 E HA -0.192 4.158 4.350 0.000 0.000 0.195 53 E C 1.594 178.138 176.600 -0.094 0.000 0.990 53 E CA 1.195 57.560 56.400 -0.059 0.000 0.821 53 E CB -0.292 29.379 29.700 -0.047 0.000 0.750 53 E HN 0.425 nan 8.360 nan 0.000 0.477 54 L N 0.647 121.786 121.223 -0.139 0.000 2.253 54 L HA -0.011 4.329 4.340 0.000 0.000 0.205 54 L C 2.519 179.179 176.870 -0.350 0.000 1.078 54 L CA 0.127 54.835 54.840 -0.220 0.000 0.805 54 L CB -0.016 41.906 42.059 -0.229 0.000 0.963 54 L HN 0.012 nan 8.230 nan 0.000 0.459 55 V N 0.479 120.183 119.914 -0.350 0.000 2.332 55 V HA -0.313 3.807 4.120 0.000 0.000 0.248 55 V C 2.346 178.362 176.094 -0.131 0.000 1.055 55 V CA 1.827 63.884 62.300 -0.405 0.000 1.038 55 V CB -0.620 31.108 31.823 -0.159 0.000 0.651 55 V HN 0.424 nan 8.190 nan 0.000 0.450 56 K N 0.015 120.384 120.400 -0.051 0.000 2.280 56 K HA -0.134 4.186 4.320 0.000 0.000 0.202 56 K C 1.676 178.328 176.600 0.086 0.000 1.047 56 K CA 1.059 57.372 56.287 0.044 0.000 0.942 56 K CB -0.133 32.371 32.500 0.006 0.000 0.739 56 K HN 0.442 nan 8.250 nan 0.000 0.457 57 K N -0.340 120.036 120.400 -0.039 0.000 2.397 57 K HA 0.097 4.417 4.320 0.000 0.000 0.202 57 K C 0.409 176.876 176.600 -0.222 0.000 1.022 57 K CA 0.320 56.569 56.287 -0.064 0.000 1.141 57 K CB 1.077 33.520 32.500 -0.095 0.000 0.857 57 K HN 0.248 nan 8.250 nan 0.000 0.514 58 G N 2.300 110.884 108.800 -0.360 0.000 2.249 58 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 58 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 58 G C -0.371 174.201 174.900 -0.546 0.000 1.036 58 G CA 0.245 44.908 45.100 -0.729 0.000 0.824 58 G HN 0.392 nan 8.290 nan 0.000 0.504 59 Q N -1.064 118.356 119.800 -0.633 0.000 2.333 59 Q HA 0.636 4.976 4.340 0.000 0.000 0.265 59 Q C -0.847 174.755 176.000 -0.663 0.000 0.989 59 Q CA -0.618 54.896 55.803 -0.482 0.000 0.842 59 Q CB 1.011 29.562 28.738 -0.311 0.000 1.262 59 Q HN 0.272 nan 8.270 nan 0.000 0.451 60 F N 3.992 123.863 119.950 -0.132 0.000 2.564 60 F HA 0.315 4.843 4.527 0.000 0.000 0.361 60 F C -2.129 173.705 175.800 0.055 0.000 1.161 60 F CA -2.193 55.821 58.000 0.022 0.000 1.198 60 F CB 1.038 40.069 39.000 0.052 0.000 1.424 60 F HN 0.284 nan 8.300 nan 0.000 0.517 61 P HA 0.317 nan 4.420 nan 0.000 0.278 61 P C -0.354 176.894 177.300 -0.087 0.000 1.238 61 P CA -0.108 62.972 63.100 -0.033 0.000 0.794 61 P CB 2.160 33.819 31.700 -0.068 0.000 0.955 62 I N 4.732 125.132 120.570 -0.282 0.000 2.464 62 I HA 0.200 4.370 4.170 0.000 0.000 0.277 62 I C -1.695 174.211 176.117 -0.352 0.000 1.040 62 I CA -2.404 58.608 61.300 -0.479 0.000 1.153 62 I CB 2.093 39.558 38.000 -0.892 0.000 1.274 62 I HN 0.119 nan 8.210 nan 0.000 0.469 63 P HA -0.123 nan 4.420 nan 0.000 0.216 63 P C 0.313 177.488 177.300 -0.207 0.000 1.150 63 P CA 1.084 64.075 63.100 -0.181 0.000 0.837 63 P CB 0.305 31.934 31.700 -0.118 0.000 0.786 64 S N -1.074 114.472 115.700 -0.258 0.000 2.673 64 S HA 0.348 4.818 4.470 0.000 0.000 0.256 64 S C -0.663 173.719 174.600 -0.364 0.000 1.141 64 S CA -0.825 57.221 58.200 -0.256 0.000 1.109 64 S CB -0.303 62.793 63.200 -0.174 0.000 1.101 64 S HN -0.111 nan 8.310 nan 0.000 0.471 65 I N 5.148 125.448 120.570 -0.450 0.000 2.696 65 I HA 0.386 4.557 4.170 0.000 0.000 0.284 65 I C 0.647 176.533 176.117 -0.387 0.000 1.129 65 I CA 0.545 61.500 61.300 -0.575 0.000 1.410 65 I CB 1.054 38.735 38.000 -0.533 0.000 1.399 65 I HN 0.763 nan 8.210 nan 0.000 0.579 66 T N 1.572 116.045 114.554 -0.135 0.000 2.907 66 T HA 0.311 4.661 4.350 0.000 0.000 0.290 66 T C 0.550 175.121 174.700 -0.214 0.000 1.066 66 T CA -0.680 61.249 62.100 -0.286 0.000 1.012 66 T CB 0.854 69.659 68.868 -0.104 0.000 1.184 66 T HN 0.696 nan 8.240 nan 0.000 0.522 67 W N 0.340 121.650 121.300 0.017 0.000 2.325 67 W HA -0.006 4.655 4.660 0.000 0.000 0.299 67 W C 1.996 178.529 176.519 0.023 0.000 1.215 67 W CA 0.796 58.143 57.345 0.003 0.000 1.244 67 W CB -0.482 28.973 29.460 -0.008 0.000 1.140 67 W HN 0.681 nan 8.180 nan 0.000 0.523 68 E N -0.729 119.576 120.200 0.175 0.000 2.333 68 E HA -0.165 4.185 4.350 0.000 0.000 0.198 68 E C 1.673 178.280 176.600 0.012 0.000 1.007 68 E CA 1.085 57.526 56.400 0.067 0.000 0.845 68 E CB -0.603 29.083 29.700 -0.024 0.000 0.766 68 E HN 0.449 nan 8.360 nan 0.000 0.507 69 H N -0.290 118.793 119.070 0.021 0.000 2.512 69 H HA 0.271 4.827 4.556 0.000 0.000 0.279 69 H C 0.615 176.026 175.328 0.138 0.000 0.999 69 H CA 0.616 56.657 56.048 -0.013 0.000 1.283 69 H CB -0.032 29.529 29.762 -0.335 0.000 1.421 69 H HN 0.081 nan 8.280 nan 0.000 0.554 70 A N 1.170 124.118 122.820 0.213 0.000 2.531 70 A HA 0.424 4.744 4.320 0.000 0.000 0.236 70 A C 0.987 178.687 177.584 0.193 0.000 1.062 70 A CA 0.983 53.129 52.037 0.182 0.000 0.760 70 A CB -0.046 19.070 19.000 0.193 0.000 0.995 70 A HN 0.537 nan 8.150 nan 0.000 0.501 71 G N 0.601 109.416 108.800 0.025 0.000 2.320 71 G HA2 0.407 4.367 3.960 0.000 0.000 0.297 71 G HA3 0.407 4.367 3.960 0.000 0.000 0.297 71 G C -1.012 173.540 174.900 -0.581 0.000 1.344 71 G CA -0.797 44.150 45.100 -0.255 0.000 0.851 71 G HN 0.869 nan 8.290 nan 0.000 0.567 72 R N 0.274 120.422 120.500 -0.587 0.000 2.229 72 R HA 0.615 4.955 4.340 0.000 0.000 0.332 72 R C -1.112 174.987 176.300 -0.335 0.000 0.989 72 R CA -0.517 55.341 56.100 -0.404 0.000 0.842 72 R CB 0.433 30.593 30.300 -0.234 0.000 1.119 72 R HN 0.475 nan 8.270 nan 0.000 0.456 73 Y N 2.326 122.492 120.300 -0.223 0.000 2.496 73 Y HA 0.546 5.096 4.550 0.000 0.000 0.331 73 Y C 0.428 176.137 175.900 -0.318 0.000 1.140 73 Y CA -0.686 57.258 58.100 -0.260 0.000 1.166 73 Y CB 1.698 40.028 38.460 -0.217 0.000 1.249 73 Y HN 0.378 nan 8.280 nan 0.000 0.479 74 R N 0.329 120.595 120.500 -0.389 0.000 2.774 74 R HA 0.732 5.072 4.340 0.000 0.000 0.272 74 R C -1.835 174.179 176.300 -0.477 0.000 1.000 74 R CA -0.714 55.135 56.100 -0.418 0.000 0.906 74 R CB 2.276 32.291 30.300 -0.474 0.000 1.227 74 R HN 0.807 nan 8.270 nan 0.000 0.468 75 c N 1.930 120.430 118.600 -0.166 0.000 2.898 75 c HA 0.868 5.438 4.570 0.000 0.000 0.304 75 c C -1.674 172.540 174.090 0.207 0.000 1.237 75 c CA -0.557 55.745 56.329 -0.046 0.000 1.529 75 c CB 1.169 43.654 42.510 -0.042 0.000 2.021 75 c HN 0.855 nan 8.230 nan 0.000 0.474 76 Y N 1.863 122.263 120.300 0.166 0.000 2.670 76 Y HA 0.802 5.352 4.550 0.000 0.000 0.334 76 Y C -1.439 174.566 175.900 0.174 0.000 1.185 76 Y CA -1.310 56.861 58.100 0.117 0.000 1.053 76 Y CB 0.654 39.142 38.460 0.046 0.000 1.298 76 Y HN 0.853 nan 8.280 nan 0.000 0.459 77 Y N -0.224 120.203 120.300 0.212 0.000 2.576 77 Y HA 0.966 5.517 4.550 0.000 0.000 0.346 77 Y C 0.287 176.250 175.900 0.105 0.000 1.018 77 Y CA -1.168 56.898 58.100 -0.057 0.000 1.050 77 Y CB 1.575 39.771 38.460 -0.439 0.000 1.280 77 Y HN 1.517 nan 8.280 nan 0.000 0.474 78 G N 0.984 109.933 108.800 0.248 0.000 2.451 78 G HA2 0.397 4.357 3.960 0.000 0.000 0.208 78 G HA3 0.397 4.357 3.960 0.000 0.000 0.208 78 G C -0.611 174.454 174.900 0.275 0.000 1.248 78 G CA -0.101 45.243 45.100 0.408 0.000 0.989 78 G HN 2.130 nan 8.290 nan 0.000 0.559 79 S N -1.892 113.935 115.700 0.212 0.000 2.636 79 S HA 0.601 5.071 4.470 0.000 0.000 0.266 79 S C 0.160 174.804 174.600 0.074 0.000 1.147 79 S CA 0.561 58.857 58.200 0.160 0.000 0.815 79 S CB 1.375 64.644 63.200 0.116 0.000 1.119 79 S HN 0.650 nan 8.310 nan 0.000 0.470 80 D N 1.583 122.008 120.400 0.043 0.000 2.104 80 D HA -0.050 4.590 4.640 0.000 0.000 0.194 80 D C 1.816 178.117 176.300 0.002 0.000 0.994 80 D CA 2.209 56.209 54.000 -0.000 0.000 0.830 80 D CB -0.789 40.005 40.800 -0.010 0.000 0.959 80 D HN 0.684 nan 8.370 nan 0.000 0.452 81 T N 0.837 115.398 114.554 0.011 0.000 2.622 81 T HA -0.112 4.238 4.350 0.000 0.000 0.266 81 T C 1.930 176.627 174.700 -0.004 0.000 1.047 81 T CA 1.770 63.872 62.100 0.003 0.000 1.159 81 T CB -0.257 68.616 68.868 0.008 0.000 0.863 81 T HN 0.208 nan 8.240 nan 0.000 0.422 82 A N 0.497 123.317 122.820 0.001 0.000 2.218 82 A HA 0.564 4.884 4.320 0.000 0.000 0.209 82 A C 1.175 178.736 177.584 -0.038 0.000 1.168 82 A CA 0.593 52.612 52.037 -0.029 0.000 0.804 82 A CB -0.531 18.444 19.000 -0.042 0.000 0.834 82 A HN 0.958 nan 8.150 nan 0.000 0.482 83 G N -0.278 108.521 108.800 -0.002 0.000 2.784 83 G HA2 0.153 4.113 3.960 0.000 0.000 0.686 83 G HA3 0.153 4.113 3.960 0.000 0.000 0.686 83 G C -0.610 174.323 174.900 0.055 0.000 1.156 83 G CA -0.419 44.682 45.100 0.001 0.000 0.757 83 G HN 1.198 nan 8.290 nan 0.000 0.642 84 R N -0.260 120.245 120.500 0.008 0.000 2.808 84 R HA 0.865 5.205 4.340 0.000 0.000 0.272 84 R C 0.552 176.761 176.300 -0.152 0.000 0.995 84 R CA -0.357 55.730 56.100 -0.023 0.000 0.917 84 R CB 1.459 31.736 30.300 -0.039 0.000 1.217 84 R HN 1.363 nan 8.270 nan 0.000 0.471 85 S N 0.204 115.697 115.700 -0.344 0.000 2.655 85 S HA 0.186 4.657 4.470 0.000 0.000 0.265 85 S C -0.037 174.444 174.600 -0.199 0.000 1.240 85 S CA -0.813 57.170 58.200 -0.361 0.000 0.986 85 S CB 0.699 63.431 63.200 -0.779 0.000 0.985 85 S HN 0.666 nan 8.310 nan 0.000 0.562 86 E N 0.544 120.680 120.200 -0.108 0.000 2.392 86 E HA 0.308 4.658 4.350 0.000 0.000 0.256 86 E C -0.159 176.444 176.600 0.006 0.000 1.145 86 E CA -0.290 56.076 56.400 -0.057 0.000 0.929 86 E CB 0.451 30.145 29.700 -0.011 0.000 0.998 86 E HN 0.539 nan 8.360 nan 0.000 0.442 87 S N 0.805 116.533 115.700 0.047 0.000 2.592 87 S HA 0.118 4.588 4.470 0.000 0.000 0.271 87 S C 0.072 174.738 174.600 0.111 0.000 1.326 87 S CA -0.716 57.575 58.200 0.151 0.000 1.024 87 S CB 0.867 64.186 63.200 0.198 0.000 0.921 87 S HN 0.555 nan 8.310 nan 0.000 0.527 88 S N 2.000 117.771 115.700 0.118 0.000 2.617 88 S HA 0.210 4.680 4.470 0.000 0.000 0.259 88 S C -0.355 174.279 174.600 0.056 0.000 1.301 88 S CA -0.829 57.427 58.200 0.094 0.000 0.984 88 S CB 0.105 63.367 63.200 0.103 0.000 0.954 88 S HN 0.601 nan 8.310 nan 0.000 0.572 89 D N 2.656 123.088 120.400 0.053 0.000 2.400 89 D HA 0.259 4.899 4.640 0.000 0.000 0.238 89 D C -1.977 174.336 176.300 0.022 0.000 1.157 89 D CA -0.865 53.158 54.000 0.038 0.000 0.889 89 D CB 0.009 40.831 40.800 0.037 0.000 1.199 89 D HN 0.437 nan 8.370 nan 0.000 0.436 90 P HA 0.119 nan 4.420 nan 0.000 0.271 90 P C -0.691 176.607 177.300 -0.002 0.000 1.218 90 P CA -0.509 62.587 63.100 -0.006 0.000 0.780 90 P CB 0.802 32.505 31.700 0.006 0.000 0.901 91 L N 2.638 123.853 121.223 -0.013 0.000 2.343 91 L HA 0.335 4.675 4.340 0.000 0.000 0.278 91 L C -0.100 176.744 176.870 -0.044 0.000 0.996 91 L CA -0.207 54.623 54.840 -0.016 0.000 0.831 91 L CB 1.172 43.217 42.059 -0.023 0.000 1.232 91 L HN 0.261 nan 8.230 nan 0.000 0.413 92 E N 5.528 125.677 120.200 -0.085 0.000 2.001 92 E HA 0.196 4.546 4.350 0.000 0.000 0.279 92 E C -0.944 175.534 176.600 -0.203 0.000 1.045 92 E CA -0.675 55.594 56.400 -0.218 0.000 0.833 92 E CB 1.327 30.966 29.700 -0.102 0.000 1.077 92 E HN 0.391 nan 8.360 nan 0.000 0.397 93 L N 4.775 125.879 121.223 -0.197 0.000 2.278 93 L HA 0.165 4.505 4.340 0.000 0.000 0.287 93 L C -0.878 175.862 176.870 -0.216 0.000 1.072 93 L CA -0.328 54.404 54.840 -0.179 0.000 0.819 93 L CB 0.921 42.900 42.059 -0.133 0.000 1.176 93 L HN 0.184 nan 8.230 nan 0.000 0.435 94 V N 6.000 125.723 119.914 -0.319 0.000 2.483 94 V HA 0.512 4.632 4.120 0.000 0.000 0.295 94 V C -0.283 175.566 176.094 -0.408 0.000 1.035 94 V CA -0.703 61.305 62.300 -0.486 0.000 0.896 94 V CB 1.893 33.080 31.823 -1.061 0.000 0.986 94 V HN 0.482 nan 8.190 nan 0.000 0.447 95 V N 3.974 123.720 119.914 -0.280 0.000 2.448 95 V HA 0.572 4.692 4.120 0.000 0.000 0.295 95 V C 0.332 176.420 176.094 -0.010 0.000 1.025 95 V CA -0.401 61.815 62.300 -0.140 0.000 0.859 95 V CB 1.958 33.762 31.823 -0.033 0.000 0.988 95 V HN 1.041 nan 8.190 nan 0.000 0.431 96 T N 0.546 115.110 114.554 0.017 0.000 2.952 96 T HA 0.737 5.087 4.350 0.000 0.000 0.286 96 T C 0.780 175.684 174.700 0.340 0.000 1.024 96 T CA 0.150 62.372 62.100 0.203 0.000 1.029 96 T CB 1.739 70.744 68.868 0.228 0.000 1.094 96 T HN 1.781 nan 8.240 nan 0.000 0.515 97 G N -0.227 108.789 108.800 0.361 0.000 2.168 97 G HA2 -0.026 3.935 3.960 0.000 0.000 0.197 97 G HA3 -0.026 3.935 3.960 0.000 0.000 0.197 97 G C 0.909 175.962 174.900 0.256 0.000 0.997 97 G CA 0.144 45.449 45.100 0.341 0.000 0.658 97 G HN 1.342 nan 8.290 nan 0.000 0.513 98 A N -0.907 121.807 122.820 -0.177 0.000 2.067 98 A HA 0.582 4.902 4.320 0.000 0.000 0.217 98 A C 0.824 177.937 177.584 -0.785 0.000 1.156 98 A CA 1.320 52.780 52.037 -0.963 0.000 0.683 98 A CB -0.110 17.915 19.000 -1.626 0.000 0.808 98 A HN 0.867 nan 8.150 nan 0.000 0.455 99 Y N -1.183 119.107 120.300 -0.016 0.000 2.634 99 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 99 Y C 0.376 176.312 175.900 0.060 0.000 1.058 99 Y CA -1.623 56.492 58.100 0.025 0.000 1.081 99 Y CB 0.856 39.279 38.460 -0.063 0.000 1.295 99 Y HN 0.189 nan 8.280 nan 0.000 0.487 100 I N 0.586 121.327 120.570 0.284 0.000 2.775 100 I HA 0.109 4.279 4.170 0.000 0.000 0.290 100 I C -0.118 176.095 176.117 0.160 0.000 1.203 100 I CA -0.630 60.785 61.300 0.192 0.000 1.433 100 I CB 0.383 38.495 38.000 0.188 0.000 1.354 100 I HN 0.605 nan 8.210 nan 0.000 0.579 101 K N 6.613 127.083 120.400 0.116 0.000 2.350 101 K HA 0.474 4.794 4.320 0.000 0.000 0.279 101 K C -2.501 174.148 176.600 0.082 0.000 1.027 101 K CA -1.260 55.077 56.287 0.082 0.000 0.969 101 K CB 0.381 32.910 32.500 0.049 0.000 0.954 101 K HN 0.489 nan 8.250 nan 0.000 0.474 102 P HA 0.115 nan 4.420 nan 0.000 0.279 102 P C -0.820 176.516 177.300 0.059 0.000 1.276 102 P CA -0.569 62.597 63.100 0.111 0.000 0.801 102 P CB 0.877 32.688 31.700 0.185 0.000 1.127 103 T N 1.086 115.676 114.554 0.060 0.000 2.771 103 T HA 0.429 4.779 4.350 0.000 0.000 0.281 103 T C -0.385 174.326 174.700 0.018 0.000 0.982 103 T CA -0.200 61.916 62.100 0.027 0.000 0.978 103 T CB 0.313 69.195 68.868 0.024 0.000 0.930 103 T HN 0.222 nan 8.240 nan 0.000 0.447 104 L N 4.377 125.600 121.223 0.000 0.000 2.325 104 L HA 0.735 5.075 4.340 0.000 0.000 0.281 104 L C -0.248 176.616 176.870 -0.010 0.000 1.004 104 L CA -0.083 54.755 54.840 -0.005 0.000 0.823 104 L CB 1.247 43.297 42.059 -0.015 0.000 1.236 104 L HN 0.736 nan 8.230 nan 0.000 0.415 105 S N 3.552 119.244 115.700 -0.012 0.000 2.595 105 S HA 0.964 5.434 4.470 0.000 0.000 0.281 105 S C -0.623 173.963 174.600 -0.024 0.000 1.117 105 S CA -0.488 57.702 58.200 -0.015 0.000 0.873 105 S CB 1.616 64.807 63.200 -0.014 0.000 1.108 105 S HN 0.986 nan 8.310 nan 0.000 0.477 106 A N 1.054 123.860 122.820 -0.023 0.000 2.290 106 A HA 0.735 5.055 4.320 0.000 0.000 0.310 106 A C -0.470 177.096 177.584 -0.031 0.000 1.202 106 A CA -0.510 51.507 52.037 -0.034 0.000 0.837 106 A CB 0.691 19.674 19.000 -0.028 0.000 1.139 106 A HN 0.682 nan 8.150 nan 0.000 0.509 107 Q N 2.177 121.955 119.800 -0.036 0.000 2.333 107 Q HA 0.455 4.796 4.340 0.000 0.000 0.265 107 Q C -1.914 174.065 176.000 -0.035 0.000 0.989 107 Q CA -1.798 53.986 55.803 -0.032 0.000 0.842 107 Q CB 2.111 30.830 28.738 -0.032 0.000 1.262 107 Q HN 0.539 nan 8.270 nan 0.000 0.451 108 P HA 0.093 nan 4.420 nan 0.000 0.251 108 P C -0.491 176.796 177.300 -0.021 0.000 1.223 108 P CA 0.242 63.328 63.100 -0.024 0.000 0.796 108 P CB 0.853 32.540 31.700 -0.022 0.000 1.068 109 S N -0.324 115.361 115.700 -0.023 0.000 2.537 109 S HA 0.489 4.959 4.470 0.000 0.000 0.271 109 S C -2.587 172.003 174.600 -0.017 0.000 1.148 109 S CA -1.119 57.071 58.200 -0.017 0.000 0.868 109 S CB 1.537 64.728 63.200 -0.014 0.000 1.115 109 S HN -0.321 nan 8.310 nan 0.000 0.461 110 P HA 0.098 nan 4.420 nan 0.000 0.225 110 P C -0.237 177.069 177.300 0.011 0.000 1.156 110 P CA 0.485 63.590 63.100 0.008 0.000 0.787 110 P CB 0.061 31.772 31.700 0.020 0.000 0.802 111 V N 1.871 121.787 119.914 0.004 0.000 2.389 111 V HA 0.207 4.327 4.120 0.000 0.000 0.264 111 V C 0.409 176.495 176.094 -0.013 0.000 1.049 111 V CA -0.390 61.913 62.300 0.006 0.000 0.932 111 V CB 0.642 32.469 31.823 0.008 0.000 1.011 111 V HN -0.107 nan 8.190 nan 0.000 0.475 112 V N 2.479 122.378 119.914 -0.025 0.000 3.040 112 V HA 0.698 4.818 4.120 0.000 0.000 0.312 112 V C -0.298 175.771 176.094 -0.042 0.000 1.115 112 V CA -1.164 61.108 62.300 -0.047 0.000 0.998 112 V CB 2.314 34.083 31.823 -0.090 0.000 1.042 112 V HN 0.628 nan 8.190 nan 0.000 0.433 113 N N 1.481 120.157 118.700 -0.041 0.000 2.513 113 N HA 0.243 4.983 4.740 0.000 0.000 0.274 113 N C 0.172 175.657 175.510 -0.041 0.000 1.189 113 N CA -0.050 52.983 53.050 -0.028 0.000 0.975 113 N CB 1.544 40.018 38.487 -0.021 0.000 1.157 113 N HN 0.926 nan 8.380 nan 0.000 0.465 114 S N -0.233 115.456 115.700 -0.019 0.000 2.558 114 S HA 0.282 4.752 4.470 0.000 0.000 0.288 114 S C 1.349 175.935 174.600 -0.022 0.000 1.318 114 S CA 0.816 59.007 58.200 -0.013 0.000 1.056 114 S CB -0.187 63.024 63.200 0.019 0.000 0.853 114 S HN 0.793 nan 8.310 nan 0.000 0.505 115 G N 2.778 111.561 108.800 -0.029 0.000 2.179 115 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 115 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 115 G C 0.510 175.382 174.900 -0.047 0.000 0.977 115 G CA 0.260 45.346 45.100 -0.023 0.000 0.641 115 G HN 1.242 nan 8.290 nan 0.000 0.533 116 G N -0.706 108.047 108.800 -0.078 0.000 2.522 116 G HA2 0.558 4.518 3.960 0.000 0.000 0.304 116 G HA3 0.558 4.518 3.960 0.000 0.000 0.304 116 G C -0.337 174.492 174.900 -0.118 0.000 1.210 116 G CA -0.443 44.608 45.100 -0.082 0.000 0.960 116 G HN 0.288 nan 8.290 nan 0.000 0.497 117 N N -1.344 117.300 118.700 -0.093 0.000 2.335 117 N HA 0.548 5.288 4.740 0.000 0.000 0.304 117 N C -1.319 174.133 175.510 -0.096 0.000 1.135 117 N CA -0.374 52.617 53.050 -0.098 0.000 0.817 117 N CB 2.599 41.054 38.487 -0.054 0.000 1.294 117 N HN 0.331 nan 8.380 nan 0.000 0.497 118 V N 0.496 120.345 119.914 -0.107 0.000 2.925 118 V HA 0.474 4.594 4.120 0.000 0.000 0.311 118 V C -0.688 175.361 176.094 -0.075 0.000 1.104 118 V CA -0.355 61.890 62.300 -0.093 0.000 0.954 118 V CB 2.248 34.002 31.823 -0.116 0.000 1.022 118 V HN 0.666 nan 8.190 nan 0.000 0.427 119 T N 7.402 121.923 114.554 -0.055 0.000 2.744 119 T HA 0.563 4.913 4.350 0.000 0.000 0.291 119 T C -0.376 174.301 174.700 -0.039 0.000 0.957 119 T CA -0.122 61.957 62.100 -0.036 0.000 1.002 119 T CB 0.496 69.346 68.868 -0.030 0.000 0.919 119 T HN 0.499 nan 8.240 nan 0.000 0.468 120 L N 3.460 124.671 121.223 -0.019 0.000 2.309 120 L HA 0.545 4.885 4.340 0.000 0.000 0.282 120 L C 0.234 177.138 176.870 0.056 0.000 1.036 120 L CA -0.789 54.040 54.840 -0.019 0.000 0.806 120 L CB 1.579 43.575 42.059 -0.104 0.000 1.220 120 L HN 0.511 nan 8.230 nan 0.000 0.429 121 Q N 2.281 122.092 119.800 0.017 0.000 2.331 121 Q HA 0.319 4.659 4.340 0.000 0.000 0.267 121 Q C -1.548 174.455 176.000 0.006 0.000 1.006 121 Q CA -0.518 55.285 55.803 0.001 0.000 0.818 121 Q CB 2.354 31.070 28.738 -0.037 0.000 1.276 121 Q HN 0.738 nan 8.270 nan 0.000 0.450 122 c N 4.286 122.885 118.600 -0.002 0.000 2.251 122 c HA 0.485 5.055 4.570 0.000 0.000 0.323 122 c C -0.790 173.232 174.090 -0.113 0.000 1.241 122 c CA -0.341 55.991 56.329 0.005 0.000 1.601 122 c CB 0.045 42.638 42.510 0.138 0.000 2.251 122 c HN 0.905 nan 8.230 nan 0.000 0.488 123 D N 3.131 123.525 120.400 -0.011 0.000 2.278 123 D HA 0.557 5.198 4.640 0.000 0.000 0.245 123 D C -0.630 175.748 176.300 0.129 0.000 1.052 123 D CA 0.258 54.261 54.000 0.004 0.000 0.834 123 D CB 1.776 42.572 40.800 -0.007 0.000 1.194 123 D HN 0.578 nan 8.370 nan 0.000 0.481 124 S N 1.986 117.810 115.700 0.206 0.000 2.566 124 S HA 0.253 4.723 4.470 0.000 0.000 0.298 124 S C 0.300 175.008 174.600 0.179 0.000 1.083 124 S CA -0.589 57.773 58.200 0.272 0.000 0.978 124 S CB 1.563 65.054 63.200 0.485 0.000 1.073 124 S HN 0.409 nan 8.310 nan 0.000 0.491 125 Q N 1.371 121.261 119.800 0.150 0.000 2.425 125 Q HA 0.270 4.610 4.340 0.000 0.000 0.204 125 Q C -0.149 175.886 176.000 0.058 0.000 0.933 125 Q CA 0.429 56.285 55.803 0.087 0.000 0.939 125 Q CB 0.333 29.114 28.738 0.073 0.000 1.044 125 Q HN 0.460 nan 8.270 nan 0.000 0.513 126 V N 0.610 120.573 119.914 0.082 0.000 2.680 126 V HA 0.594 4.714 4.120 0.000 0.000 0.309 126 V C -0.404 175.563 176.094 -0.212 0.000 1.052 126 V CA -1.350 60.895 62.300 -0.093 0.000 0.908 126 V CB 1.788 33.525 31.823 -0.143 0.000 1.001 126 V HN 0.121 nan 8.190 nan 0.000 0.431 127 A N 4.292 126.913 122.820 -0.333 0.000 2.488 127 A HA 0.685 5.005 4.320 0.000 0.000 0.249 127 A C -0.886 176.290 177.584 -0.681 0.000 1.083 127 A CA 0.511 52.365 52.037 -0.304 0.000 0.768 127 A CB -0.265 18.602 19.000 -0.221 0.000 1.017 127 A HN 0.642 nan 8.150 nan 0.000 0.496 128 F N 0.747 120.598 119.950 -0.165 0.000 2.596 128 F HA 0.269 4.796 4.527 0.000 0.000 0.311 128 F C 0.451 176.052 175.800 -0.332 0.000 1.116 128 F CA -0.691 57.091 58.000 -0.363 0.000 0.957 128 F CB 2.319 40.946 39.000 -0.623 0.000 1.250 128 F HN 0.693 nan 8.300 nan 0.000 0.444 129 D N 0.224 120.527 120.400 -0.161 0.000 2.349 129 D HA 0.193 4.834 4.640 0.000 0.000 0.224 129 D C 0.473 176.580 176.300 -0.322 0.000 1.029 129 D CA 0.230 54.130 54.000 -0.167 0.000 0.879 129 D CB 0.252 40.974 40.800 -0.130 0.000 0.906 129 D HN 0.535 nan 8.370 nan 0.000 0.528 130 G N -0.680 107.714 108.800 -0.677 0.000 2.687 130 G HA2 0.540 4.500 3.960 0.000 0.000 0.301 130 G HA3 0.540 4.500 3.960 0.000 0.000 0.301 130 G C -1.657 172.663 174.900 -0.967 0.000 1.416 130 G CA -0.822 43.624 45.100 -1.090 0.000 1.005 130 G HN 0.047 nan 8.290 nan 0.000 0.509 131 F N 1.882 121.722 119.950 -0.183 0.000 2.547 131 F HA 0.585 5.112 4.527 0.000 0.000 0.316 131 F C -0.284 175.646 175.800 0.217 0.000 1.121 131 F CA -0.951 57.079 58.000 0.050 0.000 0.911 131 F CB 2.488 41.547 39.000 0.098 0.000 1.179 131 F HN 0.101 nan 8.300 nan 0.000 0.443 132 I N 4.341 125.078 120.570 0.278 0.000 2.545 132 I HA 0.407 4.578 4.170 0.000 0.000 0.292 132 I C -1.199 174.910 176.117 -0.012 0.000 1.040 132 I CA -0.874 60.474 61.300 0.079 0.000 1.068 132 I CB 1.897 39.628 38.000 -0.448 0.000 1.251 132 I HN 0.379 nan 8.210 nan 0.000 0.424 133 L N 6.616 127.694 121.223 -0.242 0.000 2.325 133 L HA 0.584 4.924 4.340 0.000 0.000 0.281 133 L C -0.942 175.900 176.870 -0.046 0.000 1.004 133 L CA 0.073 54.647 54.840 -0.443 0.000 0.823 133 L CB 1.243 42.505 42.059 -1.328 0.000 1.236 133 L HN 0.638 nan 8.230 nan 0.000 0.415 134 c N 4.336 123.014 118.600 0.130 0.000 2.345 134 c HA 0.470 5.041 4.570 0.000 0.000 0.323 134 c C -0.011 174.190 174.090 0.186 0.000 1.276 134 c CA -0.994 55.461 56.329 0.211 0.000 1.543 134 c CB 1.074 43.783 42.510 0.332 0.000 2.211 134 c HN 0.810 nan 8.230 nan 0.000 0.493 135 K N 2.729 123.188 120.400 0.097 0.000 2.267 135 K HA 0.164 4.484 4.320 0.000 0.000 0.282 135 K C -0.046 176.500 176.600 -0.090 0.000 1.078 135 K CA -0.061 56.118 56.287 -0.179 0.000 0.903 135 K CB 0.482 32.877 32.500 -0.175 0.000 1.111 135 K HN 0.624 nan 8.250 nan 0.000 0.475 136 E N 3.065 123.230 120.200 -0.059 0.000 2.238 136 E HA 0.026 4.376 4.350 0.000 0.000 0.264 136 E C 0.400 176.949 176.600 -0.085 0.000 1.136 136 E CA 0.041 56.460 56.400 0.032 0.000 0.929 136 E CB 0.588 30.414 29.700 0.210 0.000 1.010 136 E HN 0.763 nan 8.360 nan 0.000 0.440 137 G N 2.955 111.706 108.800 -0.081 0.000 2.614 137 G HA2 0.080 4.041 3.960 0.000 0.000 0.239 137 G HA3 0.080 4.041 3.960 0.000 0.000 0.239 137 G C 0.015 174.799 174.900 -0.193 0.000 1.240 137 G CA -0.148 44.872 45.100 -0.134 0.000 0.842 137 G HN 0.622 nan 8.290 nan 0.000 0.584 142 P HA 0.102 nan 4.420 nan 0.000 0.271 142 P C -0.793 176.581 177.300 0.123 0.000 1.216 142 P CA -0.446 62.709 63.100 0.092 0.000 0.771 142 P CB 0.999 32.766 31.700 0.112 0.000 0.864 143 Q N 1.770 121.629 119.800 0.099 0.000 2.377 143 Q HA 0.284 4.624 4.340 0.000 0.000 0.249 143 Q C -0.676 175.414 176.000 0.150 0.000 1.005 143 Q CA 0.178 56.051 55.803 0.116 0.000 0.912 143 Q CB 0.223 29.017 28.738 0.094 0.000 1.223 143 Q HN 0.406 nan 8.270 nan 0.000 0.459 144 c N 3.905 122.613 118.600 0.180 0.000 2.303 144 c HA 0.693 5.263 4.570 0.000 0.000 0.326 144 c C -0.645 173.552 174.090 0.178 0.000 1.285 144 c CA -0.799 55.651 56.329 0.202 0.000 1.675 144 c CB -0.175 42.521 42.510 0.310 0.000 2.289 144 c HN 0.615 nan 8.230 nan 0.000 0.512 145 L N 3.520 124.835 121.223 0.154 0.000 2.381 145 L HA 0.443 4.783 4.340 0.000 0.000 0.268 145 L C 0.016 177.034 176.870 0.246 0.000 0.997 145 L CA -0.212 54.743 54.840 0.191 0.000 0.818 145 L CB 0.982 43.169 42.059 0.213 0.000 1.310 145 L HN 0.591 nan 8.230 nan 0.000 0.416 146 N N -0.265 118.582 118.700 0.245 0.000 2.508 146 N HA 0.368 5.108 4.740 0.000 0.000 0.264 146 N C -0.238 175.464 175.510 0.320 0.000 1.216 146 N CA -0.087 53.129 53.050 0.276 0.000 0.943 146 N CB 0.716 39.330 38.487 0.212 0.000 1.113 146 N HN 0.741 nan 8.380 nan 0.000 0.447 147 S N 1.127 116.996 115.700 0.281 0.000 2.579 147 S HA 0.087 4.557 4.470 0.000 0.000 0.275 147 S C -0.079 174.430 174.600 -0.152 0.000 1.345 147 S CA -0.742 57.385 58.200 -0.122 0.000 1.031 147 S CB 0.693 63.725 63.200 -0.280 0.000 0.892 147 S HN 0.369 nan 8.310 nan 0.000 0.529 148 Q N 1.318 120.917 119.800 -0.335 0.000 2.299 148 Q HA 0.264 4.605 4.340 0.000 0.000 0.246 148 Q C -1.641 174.117 176.000 -0.404 0.000 0.935 148 Q CA -2.167 53.409 55.803 -0.378 0.000 0.887 148 Q CB 0.440 28.767 28.738 -0.685 0.000 1.223 148 Q HN 0.456 nan 8.270 nan 0.000 0.439 149 P HA -0.200 nan 4.420 nan 0.000 0.216 149 P C 0.912 178.130 177.300 -0.137 0.000 1.153 149 P CA 1.644 64.668 63.100 -0.126 0.000 0.858 149 P CB -0.026 31.662 31.700 -0.021 0.000 0.789 150 H N -1.742 117.296 119.070 -0.053 0.000 2.555 150 H HA 0.318 4.874 4.556 0.000 0.000 0.269 150 H C 0.883 176.156 175.328 -0.092 0.000 0.988 150 H CA 0.926 56.938 56.048 -0.060 0.000 1.178 150 H CB -0.245 29.488 29.762 -0.047 0.000 1.373 150 H HN 0.054 nan 8.280 nan 0.000 0.588 151 A N 1.378 123.966 122.820 -0.388 0.000 2.574 151 A HA 0.240 4.560 4.320 0.000 0.000 0.283 151 A C 0.539 177.933 177.584 -0.317 0.000 1.270 151 A CA -0.706 51.142 52.037 -0.315 0.000 0.945 151 A CB -0.066 18.664 19.000 -0.449 0.000 1.127 151 A HN 0.522 nan 8.150 nan 0.000 0.522 152 R N -1.132 119.231 120.500 -0.229 0.000 2.621 152 R HA 0.672 5.012 4.340 0.000 0.000 0.284 152 R C 0.113 176.344 176.300 -0.115 0.000 0.998 152 R CA -0.217 55.762 56.100 -0.202 0.000 0.895 152 R CB 1.106 31.321 30.300 -0.141 0.000 1.195 152 R HN 0.094 nan 8.270 nan 0.000 0.450 153 G N 0.127 108.852 108.800 -0.124 0.000 2.642 153 G HA2 0.259 4.219 3.960 0.000 0.000 0.291 153 G HA3 0.259 4.219 3.960 0.000 0.000 0.291 153 G C 0.663 175.565 174.900 0.004 0.000 1.345 153 G CA -0.392 44.669 45.100 -0.064 0.000 1.043 153 G HN 0.696 nan 8.290 nan 0.000 0.528 154 S N -1.378 114.329 115.700 0.012 0.000 2.399 154 S HA -0.090 4.380 4.470 0.000 0.000 0.231 154 S C 1.517 176.190 174.600 0.123 0.000 1.022 154 S CA 1.592 59.816 58.200 0.039 0.000 0.983 154 S CB -0.160 63.036 63.200 -0.006 0.000 0.803 154 S HN 1.283 nan 8.310 nan 0.000 0.480 155 S N -0.182 115.594 115.700 0.126 0.000 3.025 155 S HA 0.537 5.007 4.470 0.000 0.000 0.251 155 S C -0.266 174.406 174.600 0.119 0.000 0.954 155 S CA -0.894 57.455 58.200 0.249 0.000 1.092 155 S CB 0.172 63.447 63.200 0.125 0.000 1.079 155 S HN 0.587 nan 8.310 nan 0.000 0.543 156 R N 0.104 120.473 120.500 -0.218 0.000 2.664 156 R HA 0.703 5.043 4.340 0.000 0.000 0.266 156 R C -2.242 173.557 176.300 -0.835 0.000 1.046 156 R CA -0.232 55.509 56.100 -0.598 0.000 0.885 156 R CB 1.213 31.356 30.300 -0.261 0.000 1.254 156 R HN 0.428 nan 8.270 nan 0.000 0.465 157 A N 4.107 126.396 122.820 -0.884 0.000 2.549 157 A HA 0.688 5.008 4.320 0.000 0.000 0.297 157 A C -1.516 175.805 177.584 -0.439 0.000 1.061 157 A CA -0.744 50.898 52.037 -0.658 0.000 0.690 157 A CB 1.547 20.134 19.000 -0.689 0.000 1.287 157 A HN 0.426 nan 8.150 nan 0.000 0.402 158 I N 0.799 121.070 120.570 -0.498 0.000 2.603 158 I HA 0.672 4.842 4.170 0.000 0.000 0.300 158 I C -1.151 174.634 176.117 -0.553 0.000 1.017 158 I CA -0.626 60.482 61.300 -0.320 0.000 1.098 158 I CB 1.429 39.310 38.000 -0.198 0.000 1.279 158 I HN 0.580 nan 8.210 nan 0.000 0.437 159 F N 1.809 121.706 119.950 -0.087 0.000 2.588 159 F HA 0.434 4.961 4.527 0.000 0.000 0.310 159 F C 0.294 176.054 175.800 -0.067 0.000 1.082 159 F CA -0.801 57.161 58.000 -0.064 0.000 0.929 159 F CB 2.030 40.991 39.000 -0.064 0.000 1.254 159 F HN 0.265 nan 8.300 nan 0.000 0.455 160 S N 2.156 117.941 115.700 0.143 0.000 2.478 160 S HA 0.812 5.282 4.470 0.000 0.000 0.312 160 S C -1.176 173.464 174.600 0.067 0.000 1.094 160 S CA -0.538 57.701 58.200 0.065 0.000 1.081 160 S CB 0.726 63.956 63.200 0.050 0.000 1.007 160 S HN 0.663 nan 8.310 nan 0.000 0.475 161 V N 1.973 121.888 119.914 0.003 0.000 2.914 161 V HA 1.094 5.214 4.120 0.000 0.000 0.314 161 V C 0.313 176.382 176.094 -0.041 0.000 1.084 161 V CA 0.091 62.406 62.300 0.024 0.000 0.963 161 V CB 0.822 32.638 31.823 -0.012 0.000 1.025 161 V HN 1.415 nan 8.190 nan 0.000 0.432 162 G N 2.753 111.550 108.800 -0.005 0.000 2.353 162 G HA2 0.301 4.261 3.960 0.000 0.000 0.424 162 G HA3 0.301 4.261 3.960 0.000 0.000 0.424 162 G C -3.400 171.514 174.900 0.023 0.000 1.320 162 G CA -0.435 44.605 45.100 -0.101 0.000 0.995 162 G HN 0.884 nan 8.290 nan 0.000 0.580 163 P HA 0.449 nan 4.420 nan 0.000 0.269 163 P C 0.365 177.585 177.300 -0.133 0.000 1.209 163 P CA -0.330 62.740 63.100 -0.049 0.000 0.776 163 P CB 1.121 32.828 31.700 0.011 0.000 0.876 164 V N -0.367 119.355 119.914 -0.320 0.000 2.834 164 V HA 0.877 4.997 4.120 0.000 0.000 0.313 164 V C -0.271 175.771 176.094 -0.087 0.000 1.060 164 V CA -0.689 61.239 62.300 -0.620 0.000 0.989 164 V CB 1.674 32.852 31.823 -1.074 0.000 1.041 164 V HN 0.678 nan 8.190 nan 0.000 0.459 165 S N 1.086 116.944 115.700 0.264 0.000 2.541 165 S HA 0.625 5.096 4.470 0.000 0.000 0.271 165 S C -2.449 172.384 174.600 0.389 0.000 1.133 165 S CA -1.266 57.100 58.200 0.278 0.000 0.876 165 S CB 1.811 65.168 63.200 0.262 0.000 1.105 165 S HN 0.491 nan 8.310 nan 0.000 0.470 166 P HA -0.115 nan 4.420 nan 0.000 0.218 166 P C 1.584 178.982 177.300 0.164 0.000 1.148 166 P CA 1.634 64.850 63.100 0.193 0.000 0.822 166 P CB -0.074 31.693 31.700 0.113 0.000 0.784 167 S N -1.746 114.030 115.700 0.127 0.000 2.507 167 S HA -0.008 4.463 4.470 0.000 0.000 0.235 167 S C 0.913 175.513 174.600 -0.001 0.000 0.988 167 S CA 0.325 58.558 58.200 0.055 0.000 0.944 167 S CB -0.564 62.660 63.200 0.041 0.000 0.762 167 S HN 0.081 nan 8.310 nan 0.000 0.526 168 R N 0.886 121.398 120.500 0.021 0.000 2.664 168 R HA 0.509 4.849 4.340 0.000 0.000 0.286 168 R C -0.290 175.723 176.300 -0.478 0.000 0.967 168 R CA -0.830 55.111 56.100 -0.266 0.000 0.933 168 R CB 1.285 31.344 30.300 -0.401 0.000 1.146 168 R HN 0.198 nan 8.270 nan 0.000 0.468 169 R N 1.801 121.930 120.500 -0.618 0.000 2.441 169 R HA 0.145 4.486 4.340 0.000 0.000 0.284 169 R C -1.077 174.748 176.300 -0.792 0.000 1.070 169 R CA -0.163 55.605 56.100 -0.553 0.000 1.047 169 R CB 0.638 30.572 30.300 -0.612 0.000 1.016 169 R HN 0.612 nan 8.270 nan 0.000 0.477 170 W N 5.377 126.705 121.300 0.046 0.000 2.319 170 W HA 0.306 4.966 4.660 0.000 0.000 0.288 170 W C -1.295 175.382 176.519 0.264 0.000 0.959 170 W CA -0.617 56.801 57.345 0.121 0.000 1.784 170 W CB 0.566 30.189 29.460 0.272 0.000 1.848 170 W HN 0.370 nan 8.180 nan 0.000 0.408 171 W N 2.245 123.429 121.300 -0.194 0.000 2.433 171 W HA 0.509 5.169 4.660 0.000 0.000 0.315 171 W C -0.598 175.689 176.519 -0.387 0.000 1.087 171 W CA -1.697 55.562 57.345 -0.144 0.000 1.205 171 W CB 0.436 29.825 29.460 -0.119 0.000 1.288 171 W HN 0.081 nan 8.180 nan 0.000 0.504 172 Y N 1.731 122.158 120.300 0.212 0.000 2.581 172 Y HA 0.712 5.263 4.550 0.000 0.000 0.345 172 Y C 0.117 176.028 175.900 0.019 0.000 1.036 172 Y CA -1.507 56.657 58.100 0.107 0.000 1.042 172 Y CB 2.229 40.728 38.460 0.064 0.000 1.289 172 Y HN 0.201 nan 8.280 nan 0.000 0.471 173 R N 0.739 121.333 120.500 0.156 0.000 2.626 173 R HA 0.754 5.094 4.340 0.000 0.000 0.274 173 R C -1.648 174.602 176.300 -0.084 0.000 1.031 173 R CA -0.697 55.390 56.100 -0.021 0.000 0.898 173 R CB 1.843 32.104 30.300 -0.065 0.000 1.222 173 R HN 0.894 nan 8.270 nan 0.000 0.455 174 c N -0.159 118.313 118.600 -0.214 0.000 2.719 174 c HA 0.836 5.407 4.570 0.000 0.000 0.327 174 c C -1.100 172.801 174.090 -0.314 0.000 1.238 174 c CA -1.007 55.233 56.329 -0.148 0.000 1.727 174 c CB 0.715 43.207 42.510 -0.031 0.000 2.256 174 c HN 0.785 nan 8.230 nan 0.000 0.489 175 Y N 0.107 120.405 120.300 -0.003 0.000 2.553 175 Y HA 0.729 5.280 4.550 0.000 0.000 0.347 175 Y C 0.385 176.203 175.900 -0.137 0.000 1.019 175 Y CA -0.292 57.779 58.100 -0.050 0.000 1.032 175 Y CB 1.997 40.374 38.460 -0.138 0.000 1.284 175 Y HN 1.134 nan 8.280 nan 0.000 0.466 176 A N 1.827 124.580 122.820 -0.112 0.000 2.337 176 A HA 0.911 5.231 4.320 0.000 0.000 0.331 176 A C -1.743 175.523 177.584 -0.530 0.000 1.137 176 A CA -0.624 51.015 52.037 -0.663 0.000 0.807 176 A CB 0.996 19.459 19.000 -0.895 0.000 1.250 176 A HN 0.846 nan 8.150 nan 0.000 0.468 177 Y N -0.759 119.100 120.300 -0.735 0.000 2.677 177 Y HA 0.638 5.189 4.550 0.000 0.000 0.334 177 Y C -1.464 174.332 175.900 -0.173 0.000 1.196 177 Y CA -1.317 56.566 58.100 -0.361 0.000 1.059 177 Y CB 1.133 39.556 38.460 -0.061 0.000 1.315 177 Y HN 0.505 nan 8.280 nan 0.000 0.455 178 D N 1.427 121.900 120.400 0.122 0.000 2.329 178 D HA 0.164 4.804 4.640 0.000 0.000 0.232 178 D C 0.890 177.305 176.300 0.192 0.000 1.088 178 D CA 0.385 54.433 54.000 0.081 0.000 0.835 178 D CB 1.920 42.787 40.800 0.112 0.000 1.078 178 D HN 0.781 nan 8.370 nan 0.000 0.495 179 S N 3.557 119.289 115.700 0.053 0.000 2.462 179 S HA -0.200 4.270 4.470 0.000 0.000 0.243 179 S C 1.210 175.876 174.600 0.110 0.000 1.003 179 S CA 0.701 58.993 58.200 0.153 0.000 0.970 179 S CB -0.107 63.123 63.200 0.050 0.000 0.762 179 S HN 0.492 nan 8.310 nan 0.000 0.510 180 N N 1.256 120.006 118.700 0.084 0.000 2.459 180 N HA 0.067 4.807 4.740 0.000 0.000 0.181 180 N C -0.136 175.416 175.510 0.070 0.000 1.046 180 N CA 0.671 53.758 53.050 0.062 0.000 0.904 180 N CB 0.025 38.542 38.487 0.051 0.000 0.964 180 N HN 0.376 nan 8.380 nan 0.000 0.444 181 S N 0.857 116.624 115.700 0.111 0.000 2.300 181 S HA 0.190 4.661 4.470 0.000 0.000 0.172 181 S C -1.901 172.754 174.600 0.091 0.000 1.484 181 S CA -0.820 57.441 58.200 0.101 0.000 1.265 181 S CB 1.658 64.952 63.200 0.157 0.000 1.313 181 S HN 0.145 nan 8.310 nan 0.000 0.387 182 P HA -0.123 nan 4.420 nan 0.000 0.226 182 P C 0.241 177.303 177.300 -0.398 0.000 1.146 182 P CA 1.136 64.075 63.100 -0.267 0.000 0.773 182 P CB -0.194 31.245 31.700 -0.435 0.000 0.772 183 Y N -0.495 119.830 120.300 0.041 0.000 2.507 183 Y HA 0.287 4.837 4.550 0.000 0.000 0.254 183 Y C 0.798 176.589 175.900 -0.182 0.000 1.171 183 Y CA -0.548 57.477 58.100 -0.126 0.000 1.238 183 Y CB 0.426 38.848 38.460 -0.064 0.000 1.148 183 Y HN -0.067 nan 8.280 nan 0.000 0.525 184 E N 0.584 120.843 120.200 0.099 0.000 2.145 184 E HA 0.151 4.501 4.350 0.000 0.000 0.262 184 E C -1.245 175.557 176.600 0.337 0.000 0.883 184 E CA -0.636 55.841 56.400 0.129 0.000 0.748 184 E CB 1.056 30.816 29.700 0.100 0.000 1.140 184 E HN 0.135 nan 8.360 nan 0.000 0.417 185 W N 1.157 122.471 121.300 0.023 0.000 2.671 185 W HA 0.306 4.966 4.660 0.000 0.000 0.360 185 W C 0.835 177.403 176.519 0.081 0.000 1.128 185 W CA -1.399 55.990 57.345 0.072 0.000 1.184 185 W CB 0.673 30.076 29.460 -0.096 0.000 1.415 185 W HN 0.367 nan 8.180 nan 0.000 0.604 186 S N 0.371 116.355 115.700 0.473 0.000 2.617 186 S HA 0.450 4.921 4.470 0.000 0.000 0.259 186 S C 0.096 174.925 174.600 0.381 0.000 1.301 186 S CA -0.670 57.720 58.200 0.317 0.000 0.984 186 S CB 0.222 63.542 63.200 0.199 0.000 0.954 186 S HN 0.331 nan 8.310 nan 0.000 0.572 187 L N 2.323 123.692 121.223 0.242 0.000 2.483 187 L HA 0.269 4.609 4.340 0.000 0.000 0.276 187 L C -1.682 175.287 176.870 0.164 0.000 1.213 187 L CA -1.524 53.447 54.840 0.219 0.000 0.843 187 L CB -0.029 42.112 42.059 0.137 0.000 1.107 187 L HN 0.574 nan 8.230 nan 0.000 0.487 188 P HA 0.074 nan 4.420 nan 0.000 0.274 188 P C -0.767 176.407 177.300 -0.210 0.000 1.237 188 P CA -0.534 62.359 63.100 -0.345 0.000 0.793 188 P CB 1.050 32.632 31.700 -0.196 0.000 0.977 189 S N 0.749 116.281 115.700 -0.280 0.000 2.624 189 S HA 0.171 4.641 4.470 0.000 0.000 0.263 189 S C 0.135 174.673 174.600 -0.104 0.000 1.287 189 S CA -0.610 57.513 58.200 -0.128 0.000 0.990 189 S CB -0.065 63.072 63.200 -0.105 0.000 0.950 189 S HN 0.347 nan 8.310 nan 0.000 0.561 190 D N 0.586 120.947 120.400 -0.064 0.000 2.400 190 D HA 0.128 4.768 4.640 0.000 0.000 0.238 190 D C 0.174 176.424 176.300 -0.083 0.000 1.157 190 D CA -0.223 53.737 54.000 -0.067 0.000 0.889 190 D CB 0.133 40.901 40.800 -0.053 0.000 1.199 190 D HN 0.512 nan 8.370 nan 0.000 0.436 191 L N 2.075 123.229 121.223 -0.115 0.000 2.499 191 L HA 0.091 4.431 4.340 0.000 0.000 0.273 191 L C -0.758 176.031 176.870 -0.136 0.000 1.195 191 L CA -0.022 54.725 54.840 -0.156 0.000 0.882 191 L CB 0.186 42.063 42.059 -0.304 0.000 1.133 191 L HN 0.253 nan 8.230 nan 0.000 0.483 192 L N 5.613 126.806 121.223 -0.051 0.000 2.287 192 L HA 0.478 4.818 4.340 0.000 0.000 0.287 192 L C -0.504 176.401 176.870 0.058 0.000 1.022 192 L CA 0.037 54.886 54.840 0.014 0.000 0.814 192 L CB 1.239 43.349 42.059 0.084 0.000 1.217 192 L HN 0.803 nan 8.230 nan 0.000 0.420 193 E N 5.550 125.759 120.200 0.014 0.000 2.114 193 E HA 0.369 4.719 4.350 0.000 0.000 0.266 193 E C -1.343 175.380 176.600 0.205 0.000 0.896 193 E CA -0.631 55.834 56.400 0.109 0.000 0.750 193 E CB 0.949 30.622 29.700 -0.045 0.000 1.121 193 E HN 0.712 nan 8.360 nan 0.000 0.413 194 L N 5.265 126.690 121.223 0.337 0.000 2.380 194 L HA 0.273 4.613 4.340 0.000 0.000 0.273 194 L C 0.010 177.024 176.870 0.240 0.000 1.138 194 L CA -0.387 54.599 54.840 0.243 0.000 0.832 194 L CB 0.694 42.894 42.059 0.234 0.000 1.124 194 L HN 0.569 nan 8.230 nan 0.000 0.454 195 L N 4.735 126.042 121.223 0.139 0.000 2.301 195 L HA 0.380 4.720 4.340 0.000 0.000 0.278 195 L C -0.626 176.294 176.870 0.083 0.000 1.022 195 L CA -0.568 54.350 54.840 0.130 0.000 0.854 195 L CB 1.324 43.438 42.059 0.093 0.000 1.226 195 L HN 0.296 nan 8.230 nan 0.000 0.429 196 V N 5.846 125.823 119.914 0.105 0.000 2.368 196 V HA 0.168 4.288 4.120 0.000 0.000 0.266 196 V C 0.402 176.531 176.094 0.059 0.000 1.045 196 V CA -0.602 61.729 62.300 0.052 0.000 0.899 196 V CB 0.948 32.807 31.823 0.061 0.000 1.006 196 V HN 0.503 nan 8.190 nan 0.000 0.470 197 L N 4.757 126.000 121.223 0.033 0.000 2.461 197 L HA 0.706 5.046 4.340 0.000 0.000 0.272 197 L C 0.892 177.782 176.870 0.033 0.000 1.197 197 L CA 1.620 56.480 54.840 0.033 0.000 0.836 197 L CB 0.371 42.442 42.059 0.020 0.000 1.105 197 L HN 0.990 nan 8.230 nan 0.000 0.477 198 G N 0.000 108.821 108.800 0.035 0.000 5.446 198 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G CA 0.000 45.120 45.100 0.033 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925