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 1wmx_1_B DATA FIRST_RESID 4 DATA SEQUENCE GYRKLLDVQI FKDSPVVGWS GSGMGELETI GDTLPVDTTV TYNGLPTLRL DATA SEQUENCE NVQTTVQSGW WISLLTLRGW NTHDLSQYVE NGYLEFDIKG KEGGEDFVIG DATA SEQUENCE FRDKVYERVY GLEIDVTTVI SNYVTVTTDW QHVKIPLRDL MKINNGFDPS DATA SEQUENCE SVTCLVFSKR YADPFTVWFS DIKITSEDNE KSAPAIKVNQ LGFIP 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.883 174.900 -0.029 0.000 0.946 4 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 5 Y N 0.726 120.967 120.300 -0.099 0.000 2.632 5 Y HA 0.464 5.013 4.550 -0.001 0.000 0.301 5 Y C 1.950 177.759 175.900 -0.153 0.000 1.172 5 Y CA 0.020 58.015 58.100 -0.174 0.000 1.328 5 Y CB -0.181 38.179 38.460 -0.167 0.000 1.016 5 Y HN 0.113 nan 8.280 nan 0.000 0.529 6 R N 0.470 120.686 120.500 -0.473 0.000 2.334 6 R HA 0.222 4.561 4.340 -0.001 0.000 0.212 6 R C 1.079 177.248 176.300 -0.217 0.000 0.897 6 R CA 0.206 56.037 56.100 -0.448 0.000 1.056 6 R CB 0.265 30.216 30.300 -0.582 0.000 1.046 6 R HN 0.259 nan 8.270 nan 0.000 0.513 7 K N -0.257 120.045 120.400 -0.164 0.000 2.374 7 K HA 0.161 4.480 4.320 -0.001 0.000 0.202 7 K C -0.535 176.029 176.600 -0.060 0.000 1.040 7 K CA -0.283 55.951 56.287 -0.089 0.000 1.085 7 K CB 0.733 33.193 32.500 -0.066 0.000 0.873 7 K HN -0.088 nan 8.250 nan 0.000 0.539 8 L N 2.295 123.455 121.223 -0.105 0.000 2.410 8 L HA 0.112 4.452 4.340 -0.001 0.000 0.273 8 L C 0.276 177.162 176.870 0.026 0.000 1.152 8 L CA 0.107 54.891 54.840 -0.094 0.000 0.855 8 L CB 0.068 41.865 42.059 -0.437 0.000 1.129 8 L HN 0.021 nan 8.230 nan 0.000 0.463 9 L N 2.591 123.895 121.223 0.134 0.000 2.453 9 L HA 0.206 4.545 4.340 -0.001 0.000 0.261 9 L C 0.340 177.376 176.870 0.277 0.000 1.179 9 L CA -0.373 54.564 54.840 0.161 0.000 0.813 9 L CB 0.489 42.628 42.059 0.133 0.000 1.110 9 L HN 0.508 nan 8.230 nan 0.000 0.466 10 D N 0.460 120.988 120.400 0.213 0.000 2.382 10 D HA 0.177 4.817 4.640 -0.001 0.000 0.240 10 D C -0.251 176.152 176.300 0.171 0.000 1.146 10 D CA -0.015 54.124 54.000 0.232 0.000 0.897 10 D CB 1.224 42.123 40.800 0.165 0.000 1.197 10 D HN 0.071 nan 8.370 nan 0.000 0.432 11 V N 2.463 122.452 119.914 0.124 0.000 2.311 11 V HA 0.136 4.255 4.120 -0.001 0.000 0.275 11 V C 0.118 176.237 176.094 0.043 0.000 1.022 11 V CA -0.677 61.638 62.300 0.026 0.000 0.830 11 V CB 1.065 32.841 31.823 -0.078 0.000 1.012 11 V HN 0.372 nan 8.190 nan 0.000 0.452 12 Q N 3.666 123.484 119.800 0.030 0.000 2.279 12 Q HA 0.444 4.784 4.340 -0.001 0.000 0.256 12 Q C 0.314 176.329 176.000 0.026 0.000 0.937 12 Q CA 0.235 56.063 55.803 0.042 0.000 0.933 12 Q CB 1.294 30.044 28.738 0.020 0.000 1.189 12 Q HN 0.714 nan 8.270 nan 0.000 0.417 13 I N 3.089 123.701 120.570 0.071 0.000 3.039 13 I HA 0.219 4.389 4.170 -0.001 0.000 0.270 13 I C -0.017 176.178 176.117 0.131 0.000 1.150 13 I CA 0.093 61.429 61.300 0.061 0.000 1.448 13 I CB 0.416 38.452 38.000 0.060 0.000 1.197 13 I HN 0.520 nan 8.210 nan 0.000 0.450 14 F N 0.963 120.927 119.950 0.023 0.000 2.581 14 F HA 0.398 4.924 4.527 -0.001 0.000 0.311 14 F C 0.038 175.885 175.800 0.078 0.000 1.113 14 F CA -0.830 57.193 58.000 0.038 0.000 0.935 14 F CB 1.521 40.550 39.000 0.048 0.000 1.232 14 F HN -0.272 nan 8.300 nan 0.000 0.445 15 K N 1.880 121.598 120.400 -1.138 0.000 2.638 15 K HA 0.195 4.515 4.320 -0.001 0.000 0.207 15 K C -0.041 175.908 176.600 -1.086 0.000 1.429 15 K CA 0.814 56.579 56.287 -0.871 0.000 0.957 15 K CB 0.439 32.730 32.500 -0.349 0.000 1.733 15 K HN 0.664 nan 8.250 nan 0.000 0.474 16 D N -0.269 119.703 120.400 -0.714 0.000 2.480 16 D HA 0.075 4.715 4.640 -0.001 0.000 0.276 16 D C -0.347 175.962 176.300 0.015 0.000 1.294 16 D CA -0.125 53.709 54.000 -0.276 0.000 0.829 16 D CB 0.470 41.194 40.800 -0.126 0.000 1.242 16 D HN 0.132 nan 8.370 nan 0.000 0.513 17 S N -0.737 114.994 115.700 0.053 0.000 2.632 17 S HA 0.767 5.236 4.470 -0.001 0.000 0.289 17 S C -2.998 171.751 174.600 0.250 0.000 1.115 17 S CA -1.429 56.867 58.200 0.161 0.000 0.889 17 S CB 1.575 64.814 63.200 0.065 0.000 1.116 17 S HN -0.240 nan 8.310 nan 0.000 0.486 18 P HA 0.135 nan 4.420 nan 0.000 0.261 18 P C -1.038 176.321 177.300 0.097 0.000 1.173 18 P CA -0.022 63.147 63.100 0.114 0.000 0.760 18 P CB 0.225 31.964 31.700 0.065 0.000 0.783 19 V N 5.089 125.046 119.914 0.070 0.000 2.427 19 V HA 0.130 4.249 4.120 -0.001 0.000 0.286 19 V C 0.516 176.594 176.094 -0.026 0.000 1.034 19 V CA -0.744 61.572 62.300 0.027 0.000 0.893 19 V CB 1.808 33.639 31.823 0.013 0.000 0.982 19 V HN 0.246 nan 8.190 nan 0.000 0.452 20 V N 5.030 124.917 119.914 -0.044 0.000 2.585 20 V HA 0.644 4.763 4.120 -0.001 0.000 0.296 20 V C 0.941 176.943 176.094 -0.154 0.000 1.035 20 V CA 1.612 63.885 62.300 -0.044 0.000 1.084 20 V CB 0.330 32.129 31.823 -0.040 0.000 0.953 20 V HN 1.240 nan 8.190 nan 0.000 0.483 21 G N 4.169 112.969 108.800 0.001 0.000 2.399 21 G HA2 0.282 4.242 3.960 -0.001 0.000 0.256 21 G HA3 0.282 4.242 3.960 -0.001 0.000 0.256 21 G C -2.191 172.982 174.900 0.454 0.000 1.236 21 G CA -0.423 44.686 45.100 0.015 0.000 0.914 21 G HN 0.753 nan 8.290 nan 0.000 0.482 22 W N 0.674 122.125 121.300 0.251 0.000 3.211 22 W HA 0.708 5.368 4.660 -0.001 0.000 0.335 22 W C -0.786 175.822 176.519 0.148 0.000 1.113 22 W CA -0.230 57.257 57.345 0.237 0.000 1.235 22 W CB 2.248 31.899 29.460 0.320 0.000 1.365 22 W HN 0.626 nan 8.180 nan 0.000 0.476 23 S N 2.903 118.328 115.700 -0.458 0.000 2.526 23 S HA 0.949 5.418 4.470 -0.001 0.000 0.293 23 S C -0.281 173.700 174.600 -1.032 0.000 1.092 23 S CA -0.417 57.545 58.200 -0.397 0.000 0.980 23 S CB 1.855 64.900 63.200 -0.258 0.000 1.048 23 S HN 0.813 nan 8.310 nan 0.000 0.483 24 G N 0.862 109.324 108.800 -0.563 0.000 2.488 24 G HA2 0.714 4.673 3.960 -0.001 0.000 0.301 24 G HA3 0.714 4.673 3.960 -0.001 0.000 0.301 24 G C -1.372 173.412 174.900 -0.194 0.000 1.339 24 G CA -0.249 44.547 45.100 -0.508 0.000 0.803 24 G HN 1.171 nan 8.290 nan 0.000 0.482 25 S N -2.321 113.127 115.700 -0.420 0.000 2.611 25 S HA 0.637 5.107 4.470 -0.001 0.000 0.268 25 S C 1.055 175.106 174.600 -0.916 0.000 1.156 25 S CA 0.452 58.058 58.200 -0.989 0.000 0.817 25 S CB 1.173 64.082 63.200 -0.484 0.000 1.122 25 S HN 1.920 nan 8.310 nan 0.000 0.466 26 G N 0.225 108.322 108.800 -1.171 0.000 2.422 26 G HA2 0.049 4.009 3.960 -0.001 0.000 0.218 26 G HA3 0.049 4.009 3.960 -0.001 0.000 0.218 26 G C 0.774 175.618 174.900 -0.094 0.000 1.140 26 G CA 0.663 45.596 45.100 -0.280 0.000 0.775 26 G HN 0.585 nan 8.290 nan 0.000 0.545 27 M N -0.003 119.499 119.600 -0.162 0.000 2.504 27 M HA 0.285 4.764 4.480 -0.001 0.000 0.370 27 M C 1.194 177.429 176.300 -0.108 0.000 1.110 27 M CA 0.390 55.639 55.300 -0.084 0.000 0.938 27 M CB 0.746 33.312 32.600 -0.056 0.000 1.460 27 M HN 0.350 nan 8.290 nan 0.000 0.535 28 G N 1.524 110.230 108.800 -0.156 0.000 2.182 28 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.248 28 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.248 28 G C 0.545 175.332 174.900 -0.188 0.000 1.042 28 G CA 0.674 45.677 45.100 -0.162 0.000 0.775 28 G HN 0.430 nan 8.290 nan 0.000 0.501 29 E N -1.056 119.017 120.200 -0.212 0.000 2.072 29 E HA 0.104 4.454 4.350 -0.001 0.000 0.191 29 E C 1.513 177.915 176.600 -0.330 0.000 0.985 29 E CA 0.659 56.922 56.400 -0.228 0.000 0.801 29 E CB 0.104 29.692 29.700 -0.187 0.000 0.750 29 E HN 0.605 nan 8.360 nan 0.000 0.452 30 L N 1.853 122.851 121.223 -0.376 0.000 2.360 30 L HA 0.084 4.424 4.340 -0.001 0.000 0.276 30 L C 0.010 176.653 176.870 -0.378 0.000 1.121 30 L CA 0.076 54.627 54.840 -0.481 0.000 0.845 30 L CB 0.670 42.461 42.059 -0.448 0.000 1.143 30 L HN -0.038 nan 8.230 nan 0.000 0.452 31 E N 3.407 123.369 120.200 -0.397 0.000 2.324 31 E HA 0.290 4.640 4.350 -0.001 0.000 0.271 31 E C -0.737 175.695 176.600 -0.281 0.000 1.028 31 E CA 0.113 56.331 56.400 -0.303 0.000 0.890 31 E CB 0.477 30.000 29.700 -0.296 0.000 1.004 31 E HN 0.812 nan 8.360 nan 0.000 0.431 32 T N 1.772 116.185 114.554 -0.233 0.000 2.841 32 T HA 0.640 4.990 4.350 -0.001 0.000 0.296 32 T C -0.590 174.012 174.700 -0.164 0.000 1.166 32 T CA -0.936 61.031 62.100 -0.221 0.000 1.007 32 T CB 1.254 69.953 68.868 -0.281 0.000 1.253 32 T HN 0.465 nan 8.240 nan 0.000 0.511 33 I N 0.258 120.743 120.570 -0.142 0.000 2.649 33 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 33 I C 0.683 176.751 176.117 -0.083 0.000 1.222 33 I CA 0.139 61.382 61.300 -0.095 0.000 1.046 33 I CB 1.164 39.124 38.000 -0.067 0.000 1.272 33 I HN 1.331 nan 8.210 nan 0.000 0.425 34 G N 5.274 114.037 108.800 -0.062 0.000 2.225 34 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.267 34 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.267 34 G C 0.303 175.168 174.900 -0.058 0.000 1.024 34 G CA 0.502 45.581 45.100 -0.034 0.000 0.784 34 G HN 0.948 nan 8.290 nan 0.000 0.507 35 D N -1.552 118.762 120.400 -0.143 0.000 2.870 35 D HA -0.156 4.484 4.640 -0.001 0.000 0.228 35 D C 0.506 176.612 176.300 -0.324 0.000 1.147 35 D CA 2.203 56.015 54.000 -0.314 0.000 0.757 35 D CB -1.370 39.264 40.800 -0.277 0.000 1.091 35 D HN 0.951 nan 8.370 nan 0.000 0.429 36 T N -1.192 113.237 114.554 -0.209 0.000 2.787 36 T HA 0.503 4.853 4.350 -0.001 0.000 0.297 36 T C -1.035 173.565 174.700 -0.165 0.000 1.221 36 T CA -0.759 61.244 62.100 -0.162 0.000 1.006 36 T CB 1.341 70.166 68.868 -0.071 0.000 1.328 36 T HN -0.066 nan 8.240 nan 0.000 0.509 37 L N 4.093 125.223 121.223 -0.155 0.000 2.453 37 L HA 0.373 4.713 4.340 -0.001 0.000 0.272 37 L C -1.701 175.091 176.870 -0.130 0.000 1.182 37 L CA -1.294 53.446 54.840 -0.167 0.000 0.858 37 L CB 0.065 42.015 42.059 -0.181 0.000 1.120 37 L HN 0.490 nan 8.230 nan 0.000 0.474 38 P HA 0.132 nan 4.420 nan 0.000 0.278 38 P C -0.972 176.304 177.300 -0.041 0.000 1.238 38 P CA -0.350 62.707 63.100 -0.073 0.000 0.794 38 P CB 1.155 32.808 31.700 -0.078 0.000 0.955 39 V N 3.057 122.984 119.914 0.022 0.000 2.350 39 V HA 0.139 4.259 4.120 -0.001 0.000 0.276 39 V C 0.503 176.674 176.094 0.129 0.000 1.028 39 V CA -0.224 62.130 62.300 0.090 0.000 0.860 39 V CB 0.814 32.734 31.823 0.161 0.000 0.990 39 V HN 0.529 nan 8.190 nan 0.000 0.453 40 D N 3.269 123.783 120.400 0.190 0.000 2.325 40 D HA 0.127 4.767 4.640 -0.001 0.000 0.251 40 D C 0.870 177.287 176.300 0.196 0.000 1.196 40 D CA 0.250 54.384 54.000 0.223 0.000 0.866 40 D CB 1.903 42.934 40.800 0.385 0.000 1.101 40 D HN 0.602 nan 8.370 nan 0.000 0.476 41 T N 1.048 115.684 114.554 0.138 0.000 3.060 41 T HA -0.019 4.330 4.350 -0.001 0.000 0.249 41 T C 1.639 176.389 174.700 0.083 0.000 1.079 41 T CA 1.243 63.409 62.100 0.110 0.000 1.013 41 T CB 0.238 69.156 68.868 0.084 0.000 0.975 41 T HN 0.540 nan 8.240 nan 0.000 0.518 42 T N -0.401 114.199 114.554 0.076 0.000 2.953 42 T HA 0.195 4.545 4.350 -0.001 0.000 0.247 42 T C 0.940 175.646 174.700 0.011 0.000 1.029 42 T CA 0.599 62.722 62.100 0.038 0.000 1.144 42 T CB -0.698 68.187 68.868 0.029 0.000 0.870 42 T HN 0.230 nan 8.240 nan 0.000 0.446 43 V N 3.199 123.099 119.914 -0.022 0.000 2.408 43 V HA 0.690 4.810 4.120 -0.001 0.000 0.267 43 V C -0.197 175.950 176.094 0.089 0.000 1.047 43 V CA -0.264 61.970 62.300 -0.109 0.000 0.937 43 V CB 0.039 31.503 31.823 -0.598 0.000 0.999 43 V HN 0.699 nan 8.190 nan 0.000 0.472 44 T N 3.092 117.733 114.554 0.146 0.000 2.926 44 T HA 0.693 5.042 4.350 -0.001 0.000 0.289 44 T C -1.122 173.681 174.700 0.171 0.000 1.054 44 T CA -0.697 61.505 62.100 0.171 0.000 1.015 44 T CB 1.974 70.893 68.868 0.084 0.000 1.167 44 T HN 0.880 nan 8.240 nan 0.000 0.526 45 Y N 0.926 121.127 120.300 -0.165 0.000 2.361 45 Y HA 0.377 4.926 4.550 -0.001 0.000 0.328 45 Y C 0.035 175.780 175.900 -0.259 0.000 1.044 45 Y CA -1.160 56.663 58.100 -0.461 0.000 1.085 45 Y CB 0.941 38.806 38.460 -0.992 0.000 1.194 45 Y HN 0.919 nan 8.280 nan 0.000 0.438 46 N N 3.919 122.234 118.700 -0.643 0.000 2.735 46 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 46 N C 1.036 176.426 175.510 -0.200 0.000 1.083 46 N CA 1.656 54.448 53.050 -0.431 0.000 0.703 46 N CB -1.175 37.064 38.487 -0.413 0.000 1.005 46 N HN 1.397 nan 8.380 nan 0.000 0.550 47 G N -1.383 107.331 108.800 -0.142 0.000 2.245 47 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.264 47 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.264 47 G C 0.147 175.034 174.900 -0.021 0.000 0.985 47 G CA 0.780 45.842 45.100 -0.063 0.000 0.625 47 G HN 0.427 nan 8.290 nan 0.000 0.536 48 L N 2.428 123.641 121.223 -0.017 0.000 2.357 48 L HA 0.441 4.780 4.340 -0.001 0.000 0.273 48 L C -1.380 175.558 176.870 0.113 0.000 1.080 48 L CA -2.201 52.657 54.840 0.031 0.000 0.803 48 L CB 1.177 43.239 42.059 0.005 0.000 1.174 48 L HN -0.027 nan 8.230 nan 0.000 0.443 49 P HA 0.100 nan 4.420 nan 0.000 0.272 49 P C -0.696 176.872 177.300 0.447 0.000 1.240 49 P CA -0.223 63.030 63.100 0.254 0.000 0.791 49 P CB 0.855 32.694 31.700 0.230 0.000 0.978 50 T N -1.314 113.521 114.554 0.468 0.000 2.949 50 T HA 0.529 4.879 4.350 -0.001 0.000 0.287 50 T C -0.393 174.460 174.700 0.255 0.000 1.034 50 T CA -0.938 61.496 62.100 0.556 0.000 1.018 50 T CB 0.900 70.153 68.868 0.642 0.000 1.135 50 T HN 0.198 nan 8.240 nan 0.000 0.532 51 L N 1.502 122.659 121.223 -0.110 0.000 2.257 51 L HA 0.507 4.847 4.340 -0.001 0.000 0.290 51 L C 0.342 177.203 176.870 -0.014 0.000 1.044 51 L CA -0.603 54.012 54.840 -0.375 0.000 0.810 51 L CB 0.802 42.312 42.059 -0.917 0.000 1.193 51 L HN 0.749 nan 8.230 nan 0.000 0.425 52 R N 4.947 125.394 120.500 -0.088 0.000 2.207 52 R HA 0.398 4.737 4.340 -0.001 0.000 0.334 52 R C -1.338 174.753 176.300 -0.347 0.000 1.013 52 R CA -0.763 55.158 56.100 -0.299 0.000 0.858 52 R CB 0.795 30.937 30.300 -0.264 0.000 1.094 52 R HN 0.610 nan 8.270 nan 0.000 0.457 53 L N 5.645 126.613 121.223 -0.426 0.000 2.287 53 L HA 0.325 4.664 4.340 -0.001 0.000 0.280 53 L C -0.986 175.429 176.870 -0.757 0.000 1.055 53 L CA 0.073 54.626 54.840 -0.479 0.000 0.863 53 L CB 0.671 42.524 42.059 -0.344 0.000 1.245 53 L HN 0.632 nan 8.230 nan 0.000 0.432 54 N N 4.252 122.508 118.700 -0.740 0.000 2.564 54 N HA 0.307 5.047 4.740 -0.001 0.000 0.248 54 N C -1.440 173.578 175.510 -0.819 0.000 0.986 54 N CA -0.535 52.049 53.050 -0.776 0.000 0.921 54 N CB 1.332 39.495 38.487 -0.541 0.000 1.136 54 N HN 0.367 nan 8.380 nan 0.000 0.509 55 V N 5.082 124.343 119.914 -1.088 0.000 2.320 55 V HA 0.053 4.173 4.120 -0.001 0.000 0.265 55 V C 1.329 177.091 176.094 -0.553 0.000 1.048 55 V CA -0.278 61.477 62.300 -0.908 0.000 0.865 55 V CB 0.850 32.002 31.823 -1.118 0.000 1.043 55 V HN 0.736 nan 8.190 nan 0.000 0.474 56 Q N 3.174 122.735 119.800 -0.397 0.000 2.187 56 Q HA 0.008 4.347 4.340 -0.001 0.000 0.199 56 Q C 0.799 176.695 176.000 -0.172 0.000 0.957 56 Q CA 1.006 56.654 55.803 -0.258 0.000 0.857 56 Q CB -0.103 28.505 28.738 -0.218 0.000 0.929 56 Q HN 0.734 nan 8.270 nan 0.000 0.453 57 T N -1.750 112.709 114.554 -0.158 0.000 2.930 57 T HA 0.324 4.674 4.350 -0.001 0.000 0.290 57 T C -0.105 174.559 174.700 -0.060 0.000 1.052 57 T CA -0.557 61.488 62.100 -0.092 0.000 1.017 57 T CB 1.899 70.721 68.868 -0.078 0.000 1.137 57 T HN 0.094 nan 8.240 nan 0.000 0.511 58 T N 0.983 115.527 114.554 -0.018 0.000 2.908 58 T HA 0.190 4.539 4.350 -0.001 0.000 0.301 58 T C 0.126 174.846 174.700 0.032 0.000 1.019 58 T CA -0.473 61.642 62.100 0.025 0.000 1.152 58 T CB -0.474 68.415 68.868 0.035 0.000 0.966 58 T HN 0.569 nan 8.240 nan 0.000 0.540 59 V N 7.734 127.695 119.914 0.079 0.000 2.381 59 V HA 0.195 4.314 4.120 -0.001 0.000 0.257 59 V C 1.052 177.205 176.094 0.097 0.000 1.057 59 V CA 0.194 62.554 62.300 0.101 0.000 1.013 59 V CB -0.059 31.909 31.823 0.242 0.000 1.069 59 V HN 1.010 nan 8.190 nan 0.000 0.484 60 Q N 2.594 122.429 119.800 0.058 0.000 2.144 60 Q HA 0.196 4.536 4.340 -0.001 0.000 0.305 60 Q C 0.761 176.799 176.000 0.063 0.000 0.876 60 Q CA 0.207 56.050 55.803 0.068 0.000 1.130 60 Q CB 0.555 29.326 28.738 0.054 0.000 1.267 60 Q HN 0.647 nan 8.270 nan 0.000 0.433 61 S N -0.988 114.743 115.700 0.051 0.000 2.517 61 S HA 0.398 4.868 4.470 -0.001 0.000 0.214 61 S C 1.502 176.222 174.600 0.200 0.000 0.991 61 S CA 0.689 58.931 58.200 0.070 0.000 0.906 61 S CB 0.415 63.578 63.200 -0.063 0.000 0.789 61 S HN 0.808 nan 8.310 nan 0.000 0.513 62 G N 0.614 109.522 108.800 0.180 0.000 2.232 62 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.226 62 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.226 62 G C -0.132 174.961 174.900 0.322 0.000 0.996 62 G CA 0.029 45.280 45.100 0.252 0.000 0.626 62 G HN 1.088 nan 8.290 nan 0.000 0.509 63 W N -0.590 120.764 121.300 0.089 0.000 3.059 63 W HA 0.648 5.308 4.660 -0.001 0.000 0.329 63 W C -1.383 175.250 176.519 0.189 0.000 1.246 63 W CA -1.273 56.097 57.345 0.041 0.000 1.190 63 W CB -0.114 29.353 29.460 0.010 0.000 1.423 63 W HN 0.713 nan 8.180 nan 0.000 0.571 64 W N 2.266 123.649 121.300 0.137 0.000 3.645 64 W HA 0.738 5.398 4.660 -0.001 0.000 0.285 64 W C -2.596 174.076 176.519 0.255 0.000 1.266 64 W CA -1.230 56.081 57.345 -0.057 0.000 1.212 64 W CB 0.452 29.812 29.460 -0.167 0.000 1.306 64 W HN 0.644 nan 8.180 nan 0.000 0.552 65 I N 2.332 123.284 120.570 0.637 0.000 2.894 65 I HA 0.597 4.767 4.170 -0.001 0.000 0.302 65 I C -1.358 175.042 176.117 0.471 0.000 1.188 65 I CA -0.426 61.174 61.300 0.500 0.000 1.014 65 I CB 2.572 40.857 38.000 0.475 0.000 1.242 65 I HN 0.447 nan 8.210 nan 0.000 0.430 66 S N 6.904 122.810 115.700 0.343 0.000 2.707 66 S HA 0.642 5.111 4.470 -0.001 0.000 0.303 66 S C -1.326 173.267 174.600 -0.011 0.000 1.132 66 S CA -0.591 57.703 58.200 0.156 0.000 1.046 66 S CB 0.829 64.112 63.200 0.138 0.000 1.004 66 S HN 0.480 nan 8.310 nan 0.000 0.483 67 L N 5.483 126.735 121.223 0.047 0.000 2.305 67 L HA 0.582 4.921 4.340 -0.001 0.000 0.284 67 L C -0.870 175.878 176.870 -0.203 0.000 1.013 67 L CA -0.604 54.209 54.840 -0.045 0.000 0.819 67 L CB 1.432 43.607 42.059 0.193 0.000 1.227 67 L HN 0.493 nan 8.230 nan 0.000 0.417 68 L N 3.409 124.421 121.223 -0.351 0.000 2.318 68 L HA 0.379 4.719 4.340 -0.001 0.000 0.277 68 L C 0.554 177.207 176.870 -0.362 0.000 1.008 68 L CA -0.603 54.023 54.840 -0.357 0.000 0.846 68 L CB 1.661 43.478 42.059 -0.404 0.000 1.220 68 L HN 0.620 nan 8.230 nan 0.000 0.423 69 T N -0.541 113.729 114.554 -0.474 0.000 2.900 69 T HA 0.240 4.590 4.350 -0.001 0.000 0.307 69 T C 0.899 175.436 174.700 -0.272 0.000 1.065 69 T CA -0.514 61.290 62.100 -0.494 0.000 1.105 69 T CB 1.507 69.902 68.868 -0.789 0.000 0.979 69 T HN 0.302 nan 8.240 nan 0.000 0.544 70 L N 0.840 121.945 121.223 -0.197 0.000 2.357 70 L HA 0.355 4.695 4.340 -0.001 0.000 0.211 70 L C 2.024 178.779 176.870 -0.193 0.000 1.075 70 L CA 0.984 55.729 54.840 -0.158 0.000 0.830 70 L CB -0.287 41.709 42.059 -0.106 0.000 0.996 70 L HN 0.612 nan 8.230 nan 0.000 0.467 71 R N -0.378 120.027 120.500 -0.157 0.000 2.648 71 R HA 0.371 4.710 4.340 -0.001 0.000 0.341 71 R C 0.413 176.676 176.300 -0.062 0.000 1.154 71 R CA 0.341 56.377 56.100 -0.106 0.000 1.228 71 R CB 0.347 30.613 30.300 -0.057 0.000 1.311 71 R HN 0.168 nan 8.270 nan 0.000 0.659 72 G N 0.674 109.392 108.800 -0.136 0.000 2.341 72 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.292 72 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.292 72 G C 0.289 175.223 174.900 0.056 0.000 1.021 72 G CA 0.934 45.973 45.100 -0.101 0.000 0.905 72 G HN 0.713 nan 8.290 nan 0.000 0.508 73 W N -2.717 118.600 121.300 0.029 0.000 0.996 73 W HA -0.228 4.431 4.660 -0.001 0.000 0.232 73 W C 1.042 177.584 176.519 0.039 0.000 0.967 73 W CA 0.199 57.563 57.345 0.033 0.000 0.369 73 W CB -1.658 27.824 29.460 0.037 0.000 1.970 73 W HN 0.568 nan 8.180 nan 0.000 1.126 74 N N 0.632 119.456 118.700 0.206 0.000 2.424 74 N HA 0.398 5.138 4.740 -0.001 0.000 0.257 74 N C 0.652 176.239 175.510 0.127 0.000 1.250 74 N CA 0.645 53.792 53.050 0.162 0.000 0.946 74 N CB 0.518 39.079 38.487 0.123 0.000 1.175 74 N HN 0.019 nan 8.380 nan 0.000 0.477 75 T N -1.764 112.860 114.554 0.116 0.000 2.882 75 T HA 0.183 4.532 4.350 -0.001 0.000 0.287 75 T C -0.558 174.219 174.700 0.129 0.000 1.014 75 T CA -0.224 61.927 62.100 0.086 0.000 1.049 75 T CB 1.030 69.921 68.868 0.039 0.000 1.001 75 T HN 0.496 nan 8.240 nan 0.000 0.525 76 H N -0.128 118.927 119.070 -0.025 0.000 2.667 76 H HA 0.371 4.926 4.556 -0.001 0.000 0.353 76 H C -1.291 174.004 175.328 -0.055 0.000 1.072 76 H CA -0.807 55.219 56.048 -0.036 0.000 1.214 76 H CB 1.497 31.227 29.762 -0.053 0.000 1.600 76 H HN 0.680 nan 8.280 nan 0.000 0.527 77 D N 4.780 124.882 120.400 -0.497 0.000 2.342 77 D HA 0.053 4.692 4.640 -0.001 0.000 0.260 77 D C 0.363 176.445 176.300 -0.362 0.000 1.278 77 D CA 0.306 54.102 54.000 -0.340 0.000 0.910 77 D CB 0.439 41.103 40.800 -0.226 0.000 1.079 77 D HN 0.620 nan 8.370 nan 0.000 0.496 78 L N 2.657 123.760 121.223 -0.200 0.000 2.906 78 L HA -0.013 4.327 4.340 -0.001 0.000 0.255 78 L C 2.240 179.147 176.870 0.061 0.000 1.166 78 L CA -0.072 54.697 54.840 -0.117 0.000 0.977 78 L CB 0.190 42.117 42.059 -0.220 0.000 1.313 78 L HN 0.299 nan 8.230 nan 0.000 0.549 79 S N -0.237 115.472 115.700 0.015 0.000 2.387 79 S HA -0.266 4.203 4.470 -0.001 0.000 0.230 79 S C 1.591 176.221 174.600 0.051 0.000 1.035 79 S CA 1.113 59.324 58.200 0.018 0.000 1.014 79 S CB -0.268 62.923 63.200 -0.014 0.000 0.836 79 S HN 0.521 nan 8.310 nan 0.000 0.466 80 Q N -0.576 119.280 119.800 0.093 0.000 2.482 80 Q HA 0.084 4.424 4.340 -0.001 0.000 0.209 80 Q C 0.667 176.667 176.000 0.002 0.000 0.961 80 Q CA 0.544 56.365 55.803 0.031 0.000 0.945 80 Q CB -0.153 28.583 28.738 -0.004 0.000 1.012 80 Q HN 0.765 nan 8.270 nan 0.000 0.515 81 Y N -1.192 119.092 120.300 -0.026 0.000 2.481 81 Y HA -0.015 4.534 4.550 -0.001 0.000 0.258 81 Y C 2.135 177.997 175.900 -0.064 0.000 1.103 81 Y CA -0.204 57.892 58.100 -0.006 0.000 1.287 81 Y CB 0.222 38.686 38.460 0.006 0.000 1.108 81 Y HN -0.144 nan 8.280 nan 0.000 0.529 82 V N 0.020 119.972 119.914 0.064 0.000 2.255 82 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 82 V C 2.297 178.338 176.094 -0.087 0.000 1.051 82 V CA 2.158 64.447 62.300 -0.018 0.000 1.018 82 V CB -0.319 31.497 31.823 -0.013 0.000 0.641 82 V HN 0.216 nan 8.190 nan 0.000 0.445 83 E N 0.139 120.262 120.200 -0.128 0.000 2.204 83 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 83 E C 1.618 178.092 176.600 -0.211 0.000 0.989 83 E CA 0.898 57.196 56.400 -0.169 0.000 0.824 83 E CB -0.157 29.423 29.700 -0.199 0.000 0.756 83 E HN 0.669 nan 8.360 nan 0.000 0.477 84 N N -1.125 117.439 118.700 -0.227 0.000 2.113 84 N HA 0.091 4.830 4.740 -0.001 0.000 0.223 84 N C 0.582 176.048 175.510 -0.073 0.000 1.310 84 N CA 0.373 53.335 53.050 -0.148 0.000 0.896 84 N CB 0.972 39.391 38.487 -0.113 0.000 1.097 84 N HN -0.034 nan 8.380 nan 0.000 0.507 85 G N 0.047 108.815 108.800 -0.054 0.000 2.562 85 G HA2 0.472 4.432 3.960 -0.001 0.000 0.275 85 G HA3 0.472 4.432 3.960 -0.001 0.000 0.275 85 G C -1.151 173.674 174.900 -0.125 0.000 1.196 85 G CA 0.123 45.290 45.100 0.111 0.000 0.908 85 G HN -0.000 nan 8.290 nan 0.000 0.524 86 Y N -1.675 118.716 120.300 0.152 0.000 2.615 86 Y HA 0.464 5.013 4.550 -0.001 0.000 0.341 86 Y C -0.376 175.627 175.900 0.171 0.000 1.089 86 Y CA -1.084 57.092 58.100 0.127 0.000 1.049 86 Y CB 2.178 40.704 38.460 0.110 0.000 1.296 86 Y HN 0.496 nan 8.280 nan 0.000 0.470 87 L N 2.273 123.712 121.223 0.360 0.000 2.262 87 L HA 0.563 4.902 4.340 -0.001 0.000 0.288 87 L C -0.826 176.245 176.870 0.335 0.000 1.035 87 L CA -0.139 54.938 54.840 0.395 0.000 0.820 87 L CB 0.424 42.775 42.059 0.486 0.000 1.204 87 L HN 0.640 nan 8.230 nan 0.000 0.424 88 E N 5.260 125.643 120.200 0.305 0.000 2.244 88 E HA 0.755 5.105 4.350 -0.001 0.000 0.266 88 E C -1.449 175.283 176.600 0.221 0.000 0.914 88 E CA -0.624 55.829 56.400 0.088 0.000 0.794 88 E CB 2.235 32.023 29.700 0.147 0.000 1.210 88 E HN 0.541 nan 8.360 nan 0.000 0.414 89 F N -1.721 118.165 119.950 -0.107 0.000 2.829 89 F HA 0.373 4.899 4.527 -0.001 0.000 0.319 89 F C -1.808 173.940 175.800 -0.088 0.000 1.153 89 F CA -1.246 56.780 58.000 0.043 0.000 0.912 89 F CB 0.951 40.129 39.000 0.296 0.000 1.292 89 F HN 0.141 nan 8.300 nan 0.000 0.447 90 D N 2.203 122.784 120.400 0.302 0.000 2.198 90 D HA 0.711 5.351 4.640 -0.001 0.000 0.247 90 D C -0.891 175.727 176.300 0.529 0.000 1.010 90 D CA -0.149 53.980 54.000 0.214 0.000 0.880 90 D CB 2.971 43.716 40.800 -0.092 0.000 1.209 90 D HN 0.785 nan 8.370 nan 0.000 0.451 91 I N 0.176 120.982 120.570 0.393 0.000 3.102 91 I HA 0.417 4.586 4.170 -0.001 0.000 0.310 91 I C -1.960 174.015 176.117 -0.236 0.000 1.246 91 I CA -0.768 60.581 61.300 0.081 0.000 0.979 91 I CB 2.530 40.528 38.000 -0.002 0.000 1.267 91 I HN 0.400 nan 8.210 nan 0.000 0.451 92 K N 3.941 124.035 120.400 -0.510 0.000 2.569 92 K HA 0.636 4.956 4.320 -0.001 0.000 0.259 92 K C -1.435 175.041 176.600 -0.207 0.000 0.932 92 K CA -0.743 55.240 56.287 -0.507 0.000 0.833 92 K CB 1.654 33.502 32.500 -1.087 0.000 1.340 92 K HN 0.662 nan 8.250 nan 0.000 0.429 93 G N 1.491 110.235 108.800 -0.093 0.000 2.462 93 G HA2 0.199 4.158 3.960 -0.001 0.000 0.319 93 G HA3 0.199 4.158 3.960 -0.001 0.000 0.319 93 G C 0.007 175.006 174.900 0.164 0.000 1.171 93 G CA -0.804 44.320 45.100 0.041 0.000 0.920 93 G HN 0.770 nan 8.290 nan 0.000 0.499 94 K N -0.611 119.934 120.400 0.241 0.000 2.057 94 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 94 K C 1.763 178.427 176.600 0.105 0.000 1.049 94 K CA 1.921 58.367 56.287 0.266 0.000 0.931 94 K CB 0.099 32.716 32.500 0.194 0.000 0.714 94 K HN 0.704 nan 8.250 nan 0.000 0.440 95 E N -1.519 118.721 120.200 0.067 0.000 2.756 95 E HA 0.215 4.565 4.350 -0.001 0.000 0.192 95 E C 0.477 177.082 176.600 0.009 0.000 1.022 95 E CA 0.397 56.815 56.400 0.029 0.000 1.224 95 E CB 0.784 30.500 29.700 0.026 0.000 1.252 95 E HN 0.217 nan 8.360 nan 0.000 0.494 96 G N -0.668 108.136 108.800 0.008 0.000 2.326 96 G HA2 0.308 4.268 3.960 -0.001 0.000 0.478 96 G HA3 0.308 4.268 3.960 -0.001 0.000 0.478 96 G C 0.410 175.296 174.900 -0.023 0.000 1.551 96 G CA -0.105 44.986 45.100 -0.016 0.000 0.946 96 G HN 0.769 nan 8.290 nan 0.000 0.671 97 G N -0.282 108.493 108.800 -0.042 0.000 2.159 97 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.256 97 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.256 97 G C 0.282 175.137 174.900 -0.075 0.000 0.977 97 G CA 1.066 46.136 45.100 -0.051 0.000 0.652 97 G HN 1.231 nan 8.290 nan 0.000 0.531 98 E N 0.543 120.688 120.200 -0.093 0.000 2.442 98 E HA 0.488 4.838 4.350 -0.001 0.000 0.262 98 E C 0.133 176.564 176.600 -0.282 0.000 1.004 98 E CA 0.590 56.877 56.400 -0.187 0.000 0.928 98 E CB 0.771 30.382 29.700 -0.148 0.000 0.937 98 E HN 0.383 nan 8.360 nan 0.000 0.446 99 D N 0.861 121.050 120.400 -0.352 0.000 2.753 99 D HA 0.583 5.222 4.640 -0.001 0.000 0.224 99 D C -1.639 174.477 176.300 -0.306 0.000 1.213 99 D CA -0.574 53.192 54.000 -0.390 0.000 0.833 99 D CB 0.688 41.406 40.800 -0.136 0.000 1.607 99 D HN 0.250 nan 8.370 nan 0.000 0.463 100 F N -0.267 119.581 119.950 -0.170 0.000 2.858 100 F HA 0.556 5.082 4.527 -0.001 0.000 0.319 100 F C -1.611 174.165 175.800 -0.041 0.000 1.166 100 F CA -1.252 56.706 58.000 -0.071 0.000 0.899 100 F CB 0.303 39.398 39.000 0.159 0.000 1.332 100 F HN 0.084 nan 8.300 nan 0.000 0.461 101 V N 2.580 122.638 119.914 0.240 0.000 2.649 101 V HA 0.492 4.611 4.120 -0.001 0.000 0.292 101 V C -0.120 176.173 176.094 0.331 0.000 1.055 101 V CA -0.357 62.027 62.300 0.141 0.000 1.023 101 V CB 1.292 33.119 31.823 0.006 0.000 0.992 101 V HN 0.771 nan 8.190 nan 0.000 0.480 102 I N 2.720 123.427 120.570 0.228 0.000 2.656 102 I HA 0.846 5.016 4.170 -0.001 0.000 0.292 102 I C 0.034 176.188 176.117 0.063 0.000 1.144 102 I CA 0.147 61.606 61.300 0.265 0.000 1.038 102 I CB 1.951 40.155 38.000 0.339 0.000 1.244 102 I HN 0.805 nan 8.210 nan 0.000 0.420 103 G N 5.070 113.807 108.800 -0.105 0.000 2.435 103 G HA2 0.444 4.403 3.960 -0.001 0.000 0.296 103 G HA3 0.444 4.403 3.960 -0.001 0.000 0.296 103 G C -2.067 172.516 174.900 -0.528 0.000 1.240 103 G CA -0.529 44.449 45.100 -0.204 0.000 0.872 103 G HN 0.422 nan 8.290 nan 0.000 0.480 104 F N -0.336 119.565 119.950 -0.082 0.000 2.620 104 F HA 0.847 5.373 4.527 -0.001 0.000 0.320 104 F C 0.347 176.181 175.800 0.057 0.000 1.069 104 F CA -0.803 57.189 58.000 -0.014 0.000 0.953 104 F CB 2.655 41.685 39.000 0.050 0.000 1.322 104 F HN 0.480 nan 8.300 nan 0.000 0.479 105 R N 1.212 121.952 120.500 0.400 0.000 2.686 105 R HA 0.428 4.768 4.340 -0.001 0.000 0.283 105 R C -1.818 174.704 176.300 0.370 0.000 0.978 105 R CA -0.665 55.657 56.100 0.371 0.000 0.897 105 R CB 1.779 32.191 30.300 0.187 0.000 1.192 105 R HN 0.822 nan 8.270 nan 0.000 0.457 106 D N 2.036 122.596 120.400 0.266 0.000 2.621 106 D HA 0.362 5.001 4.640 -0.001 0.000 0.255 106 D C -1.156 175.101 176.300 -0.071 0.000 1.122 106 D CA -0.628 53.347 54.000 -0.042 0.000 1.096 106 D CB 1.371 41.893 40.800 -0.463 0.000 1.282 106 D HN 0.411 nan 8.370 nan 0.000 0.619 107 K N -0.132 120.172 120.400 -0.161 0.000 2.619 107 K HA 0.492 4.812 4.320 -0.001 0.000 0.251 107 K C -2.156 174.259 176.600 -0.308 0.000 0.987 107 K CA -0.722 55.416 56.287 -0.249 0.000 0.844 107 K CB 1.620 33.972 32.500 -0.248 0.000 1.237 107 K HN 0.271 nan 8.250 nan 0.000 0.447 108 V N 5.956 125.670 119.914 -0.333 0.000 2.398 108 V HA 0.181 4.300 4.120 -0.001 0.000 0.282 108 V C -0.011 175.942 176.094 -0.235 0.000 1.014 108 V CA -0.648 61.506 62.300 -0.242 0.000 0.838 108 V CB 0.832 32.541 31.823 -0.189 0.000 1.018 108 V HN 0.803 nan 8.190 nan 0.000 0.432 109 Y N 1.742 121.997 120.300 -0.074 0.000 2.315 109 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 109 Y C 2.013 177.868 175.900 -0.076 0.000 1.154 109 Y CA 1.461 59.520 58.100 -0.069 0.000 1.229 109 Y CB -0.065 38.366 38.460 -0.049 0.000 0.980 109 Y HN 0.602 nan 8.280 nan 0.000 0.540 110 E N -0.297 119.939 120.200 0.061 0.000 2.435 110 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 110 E C 0.768 177.338 176.600 -0.050 0.000 1.029 110 E CA 0.171 56.582 56.400 0.018 0.000 0.865 110 E CB -0.011 29.700 29.700 0.017 0.000 0.833 110 E HN 0.117 nan 8.360 nan 0.000 0.510 111 R N 1.656 122.069 120.500 -0.144 0.000 2.893 111 R HA 0.040 4.379 4.340 -0.001 0.000 0.243 111 R C 0.993 177.083 176.300 -0.351 0.000 1.481 111 R CA -0.106 55.791 56.100 -0.339 0.000 1.250 111 R CB -0.029 29.998 30.300 -0.455 0.000 1.213 111 R HN 0.142 nan 8.270 nan 0.000 0.609 112 V N 1.680 121.494 119.914 -0.166 0.000 2.568 112 V HA -0.261 3.859 4.120 -0.001 0.000 0.253 112 V C 1.343 177.412 176.094 -0.043 0.000 1.072 112 V CA 1.263 63.527 62.300 -0.060 0.000 1.084 112 V CB -0.962 30.882 31.823 0.036 0.000 0.676 112 V HN 0.744 nan 8.190 nan 0.000 0.469 113 Y N 1.023 121.319 120.300 -0.007 0.000 2.502 113 Y HA 0.653 5.202 4.550 -0.001 0.000 0.295 113 Y C 0.952 176.843 175.900 -0.015 0.000 1.193 113 Y CA -0.405 57.689 58.100 -0.010 0.000 1.295 113 Y CB -0.674 37.782 38.460 -0.007 0.000 1.059 113 Y HN 0.330 nan 8.280 nan 0.000 0.514 114 G N 0.643 109.285 108.800 -0.264 0.000 2.667 114 G HA2 0.122 4.082 3.960 -0.001 0.000 0.244 114 G HA3 0.122 4.082 3.960 -0.001 0.000 0.244 114 G C -0.166 174.595 174.900 -0.233 0.000 3.242 114 G CA -0.607 44.385 45.100 -0.181 0.000 0.634 114 G HN 0.292 nan 8.290 nan 0.000 0.410 115 L N -0.142 120.973 121.223 -0.180 0.000 2.129 115 L HA 0.019 4.358 4.340 -0.001 0.000 0.212 115 L C 1.140 177.883 176.870 -0.210 0.000 1.087 115 L CA 1.374 56.089 54.840 -0.208 0.000 0.757 115 L CB -0.043 41.905 42.059 -0.185 0.000 0.896 115 L HN 0.472 nan 8.230 nan 0.000 0.434 116 E N -0.396 119.720 120.200 -0.140 0.000 2.256 116 E HA 0.595 4.944 4.350 -0.001 0.000 0.268 116 E C -0.963 175.628 176.600 -0.015 0.000 0.877 116 E CA -0.354 55.997 56.400 -0.082 0.000 0.757 116 E CB 2.842 32.508 29.700 -0.057 0.000 1.183 116 E HN 0.027 nan 8.360 nan 0.000 0.418 117 I N 2.064 122.669 120.570 0.058 0.000 2.608 117 I HA 0.328 4.498 4.170 -0.001 0.000 0.295 117 I C -1.043 175.244 176.117 0.283 0.000 1.049 117 I CA -0.979 60.411 61.300 0.151 0.000 1.063 117 I CB 2.014 40.125 38.000 0.185 0.000 1.248 117 I HN 0.398 nan 8.210 nan 0.000 0.424 118 D N 4.742 125.240 120.400 0.163 0.000 2.248 118 D HA 0.494 5.133 4.640 -0.001 0.000 0.246 118 D C -0.682 175.573 176.300 -0.074 0.000 1.027 118 D CA -0.216 53.832 54.000 0.080 0.000 0.853 118 D CB 2.508 43.329 40.800 0.034 0.000 1.243 118 D HN 0.221 nan 8.370 nan 0.000 0.462 119 V N -0.865 118.886 119.914 -0.272 0.000 2.448 119 V HA 0.891 5.011 4.120 -0.001 0.000 0.295 119 V C 0.005 176.015 176.094 -0.139 0.000 1.025 119 V CA -0.588 61.526 62.300 -0.311 0.000 0.859 119 V CB 1.127 32.557 31.823 -0.655 0.000 0.988 119 V HN 0.718 nan 8.190 nan 0.000 0.431 120 T N 0.528 115.040 114.554 -0.069 0.000 2.865 120 T HA 0.882 5.231 4.350 -0.001 0.000 0.294 120 T C -0.352 174.360 174.700 0.020 0.000 1.119 120 T CA -0.207 61.883 62.100 -0.017 0.000 1.007 120 T CB 2.114 70.971 68.868 -0.018 0.000 1.225 120 T HN 1.317 nan 8.240 nan 0.000 0.515 121 T N -0.414 114.171 114.554 0.052 0.000 2.749 121 T HA 0.568 4.918 4.350 -0.001 0.000 0.310 121 T C -1.431 173.312 174.700 0.071 0.000 1.496 121 T CA -0.200 61.951 62.100 0.085 0.000 1.006 121 T CB 1.300 70.286 68.868 0.197 0.000 1.457 121 T HN 1.523 nan 8.240 nan 0.000 0.497 122 V N 2.562 122.501 119.914 0.041 0.000 2.481 122 V HA 0.592 4.712 4.120 -0.001 0.000 0.286 122 V C 1.627 177.726 176.094 0.008 0.000 1.042 122 V CA -0.463 61.819 62.300 -0.030 0.000 0.928 122 V CB 0.975 32.744 31.823 -0.089 0.000 0.986 122 V HN 0.994 nan 8.190 nan 0.000 0.462 123 I N 3.394 123.894 120.570 -0.116 0.000 2.454 123 I HA -0.168 4.001 4.170 -0.001 0.000 0.254 123 I C 2.490 178.585 176.117 -0.037 0.000 1.156 123 I CA 1.971 63.233 61.300 -0.063 0.000 1.433 123 I CB 0.240 38.000 38.000 -0.401 0.000 1.082 123 I HN 1.022 nan 8.210 nan 0.000 0.432 124 S N -0.072 115.551 115.700 -0.129 0.000 2.440 124 S HA -0.213 4.256 4.470 -0.001 0.000 0.238 124 S C 1.501 176.046 174.600 -0.092 0.000 1.010 124 S CA 1.554 59.694 58.200 -0.101 0.000 0.972 124 S CB -1.094 62.050 63.200 -0.094 0.000 0.774 124 S HN 0.617 nan 8.310 nan 0.000 0.501 125 N N -0.336 118.288 118.700 -0.127 0.000 2.550 125 N HA 0.041 4.780 4.740 -0.001 0.000 0.186 125 N C 0.197 175.360 175.510 -0.579 0.000 1.110 125 N CA 0.851 53.695 53.050 -0.343 0.000 0.912 125 N CB -0.018 38.197 38.487 -0.453 0.000 0.968 125 N HN 0.527 nan 8.380 nan 0.000 0.448 126 Y N -1.086 119.214 120.300 -0.000 0.000 2.540 126 Y HA 0.395 4.945 4.550 -0.001 0.000 0.257 126 Y C -0.012 175.884 175.900 -0.007 0.000 1.090 126 Y CA -0.311 57.798 58.100 0.015 0.000 1.242 126 Y CB 1.053 39.541 38.460 0.046 0.000 1.325 126 Y HN -0.228 nan 8.280 nan 0.000 0.544 127 V N -0.770 119.193 119.914 0.083 0.000 3.278 127 V HA 0.487 4.607 4.120 -0.001 0.000 0.288 127 V C -1.399 174.687 176.094 -0.014 0.000 1.514 127 V CA -0.414 61.905 62.300 0.033 0.000 1.051 127 V CB 2.309 34.153 31.823 0.034 0.000 1.163 127 V HN -0.004 nan 8.190 nan 0.000 0.458 128 T N 3.415 117.957 114.554 -0.019 0.000 3.060 128 T HA 0.397 4.746 4.350 -0.001 0.000 0.367 128 T C -0.496 174.182 174.700 -0.038 0.000 1.229 128 T CA -0.201 61.878 62.100 -0.035 0.000 1.104 128 T CB 0.764 69.617 68.868 -0.026 0.000 1.083 128 T HN 0.687 nan 8.240 nan 0.000 0.524 129 V N 4.566 124.445 119.914 -0.059 0.000 2.644 129 V HA 0.224 4.343 4.120 -0.001 0.000 0.305 129 V C 1.274 177.337 176.094 -0.053 0.000 1.053 129 V CA 0.237 62.498 62.300 -0.064 0.000 1.186 129 V CB -0.032 31.737 31.823 -0.090 0.000 0.895 129 V HN 0.992 nan 8.190 nan 0.000 0.490 130 T N 0.873 115.394 114.554 -0.056 0.000 2.762 130 T HA 0.307 4.657 4.350 -0.001 0.000 0.272 130 T C 0.700 175.357 174.700 -0.073 0.000 0.982 130 T CA -0.017 62.054 62.100 -0.048 0.000 1.013 130 T CB 1.664 70.513 68.868 -0.031 0.000 1.309 130 T HN 0.460 nan 8.240 nan 0.000 0.572 131 T N 1.008 115.524 114.554 -0.064 0.000 3.107 131 T HA 0.231 4.580 4.350 -0.001 0.000 0.249 131 T C -0.421 174.195 174.700 -0.140 0.000 1.096 131 T CA 0.104 62.150 62.100 -0.090 0.000 1.012 131 T CB -0.280 68.556 68.868 -0.053 0.000 0.977 131 T HN 0.511 nan 8.240 nan 0.000 0.527 132 D N -0.148 120.188 120.400 -0.106 0.000 2.269 132 D HA 0.260 4.900 4.640 -0.001 0.000 0.244 132 D C -0.610 175.645 176.300 -0.074 0.000 0.992 132 D CA -0.708 53.257 54.000 -0.057 0.000 0.894 132 D CB 1.077 41.899 40.800 0.037 0.000 1.248 132 D HN 0.228 nan 8.370 nan 0.000 0.468 133 W N 1.054 122.367 121.300 0.021 0.000 2.210 133 W HA 0.179 4.838 4.660 -0.001 0.000 0.330 133 W C 0.734 177.245 176.519 -0.013 0.000 1.334 133 W CA 0.024 57.342 57.345 -0.045 0.000 1.227 133 W CB 0.561 29.973 29.460 -0.081 0.000 1.178 133 W HN -0.041 nan 8.180 nan 0.000 0.560 134 Q N 2.180 122.117 119.800 0.227 0.000 2.359 134 Q HA 0.148 4.488 4.340 -0.001 0.000 0.274 134 Q C -0.968 175.115 176.000 0.138 0.000 1.074 134 Q CA -1.066 54.830 55.803 0.154 0.000 0.810 134 Q CB 2.610 31.392 28.738 0.072 0.000 1.342 134 Q HN 0.406 nan 8.270 nan 0.000 0.427 135 H N 2.043 121.138 119.070 0.042 0.000 2.552 135 H HA 0.456 5.012 4.556 -0.001 0.000 0.311 135 H C -1.319 173.942 175.328 -0.111 0.000 1.071 135 H CA -0.258 55.779 56.048 -0.020 0.000 1.307 135 H CB 1.156 30.928 29.762 0.016 0.000 1.416 135 H HN 0.464 nan 8.280 nan 0.000 0.464 136 V N 4.849 124.427 119.914 -0.560 0.000 2.715 136 V HA 0.525 4.645 4.120 -0.001 0.000 0.310 136 V C -1.147 174.626 176.094 -0.535 0.000 1.054 136 V CA -0.778 61.254 62.300 -0.447 0.000 0.928 136 V CB 1.838 33.355 31.823 -0.511 0.000 1.007 136 V HN 0.758 nan 8.190 nan 0.000 0.437 137 K N 6.715 127.007 120.400 -0.179 0.000 2.559 137 K HA 0.548 4.868 4.320 -0.001 0.000 0.249 137 K C -1.155 175.456 176.600 0.019 0.000 0.958 137 K CA -0.411 55.852 56.287 -0.041 0.000 0.901 137 K CB 1.969 34.461 32.500 -0.013 0.000 1.124 137 K HN 0.687 nan 8.250 nan 0.000 0.437 138 I N 4.722 125.257 120.570 -0.058 0.000 2.342 138 I HA 0.179 4.349 4.170 -0.001 0.000 0.291 138 I C -2.095 173.999 176.117 -0.039 0.000 1.010 138 I CA -2.394 58.709 61.300 -0.329 0.000 1.308 138 I CB 1.088 38.899 38.000 -0.315 0.000 1.400 138 I HN 0.209 nan 8.210 nan 0.000 0.488 139 P HA 0.156 nan 4.420 nan 0.000 0.280 139 P C 0.894 178.114 177.300 -0.133 0.000 1.300 139 P CA -0.208 62.743 63.100 -0.247 0.000 0.785 139 P CB 0.708 32.264 31.700 -0.241 0.000 0.874 140 L N 3.734 124.875 121.223 -0.137 0.000 1.991 140 L HA -0.285 4.055 4.340 -0.001 0.000 0.221 140 L C 2.653 179.484 176.870 -0.066 0.000 1.079 140 L CA 2.250 57.047 54.840 -0.072 0.000 0.778 140 L CB -0.843 41.165 42.059 -0.084 0.000 0.893 140 L HN 0.455 nan 8.230 nan 0.000 0.437 141 R N -0.251 120.192 120.500 -0.096 0.000 2.261 141 R HA -0.194 4.145 4.340 -0.001 0.000 0.236 141 R C 1.200 177.489 176.300 -0.017 0.000 1.141 141 R CA 1.837 57.903 56.100 -0.056 0.000 1.001 141 R CB -0.676 29.578 30.300 -0.076 0.000 0.866 141 R HN 0.379 nan 8.270 nan 0.000 0.468 142 D N 0.552 120.952 120.400 -0.001 0.000 2.277 142 D HA 0.033 4.673 4.640 -0.001 0.000 0.208 142 D C 1.787 178.119 176.300 0.053 0.000 0.962 142 D CA 0.763 54.798 54.000 0.059 0.000 0.865 142 D CB 0.185 41.076 40.800 0.151 0.000 0.939 142 D HN 0.284 nan 8.370 nan 0.000 0.510 143 L N -0.861 120.375 121.223 0.023 0.000 2.347 143 L HA 0.226 4.566 4.340 -0.001 0.000 0.196 143 L C 1.447 178.264 176.870 -0.087 0.000 1.072 143 L CA 0.250 55.084 54.840 -0.010 0.000 0.817 143 L CB 0.089 42.172 42.059 0.039 0.000 1.029 143 L HN -0.128 nan 8.230 nan 0.000 0.478 144 M N 0.647 120.209 119.600 -0.063 0.000 2.866 144 M HA 0.069 4.549 4.480 -0.001 0.000 0.231 144 M C -0.225 176.113 176.300 0.063 0.000 1.302 144 M CA 0.522 55.820 55.300 -0.003 0.000 1.083 144 M CB -0.120 32.526 32.600 0.077 0.000 1.499 144 M HN -0.015 nan 8.290 nan 0.000 0.451 145 K N 2.168 122.587 120.400 0.031 0.000 2.459 145 K HA 0.254 4.574 4.320 -0.001 0.000 0.218 145 K C 0.463 177.093 176.600 0.051 0.000 1.067 145 K CA -0.293 56.017 56.287 0.039 0.000 1.045 145 K CB 0.586 33.097 32.500 0.018 0.000 1.623 145 K HN 0.410 nan 8.250 nan 0.000 0.509 146 I N -0.738 119.888 120.570 0.093 0.000 2.004 146 I HA -0.305 3.865 4.170 -0.001 0.000 0.126 146 I C 0.939 177.100 176.117 0.073 0.000 1.443 146 I CA 0.938 62.306 61.300 0.114 0.000 0.852 146 I CB -0.049 38.035 38.000 0.141 0.000 1.685 146 I HN 0.606 nan 8.210 nan 0.000 0.994 147 N N -1.456 117.290 118.700 0.076 0.000 2.947 147 N HA -0.215 4.525 4.740 -0.001 0.000 0.185 147 N C -0.005 175.543 175.510 0.064 0.000 1.026 147 N CA 1.366 54.450 53.050 0.056 0.000 1.028 147 N CB -1.909 36.601 38.487 0.038 0.000 0.985 147 N HN 0.857 nan 8.380 nan 0.000 0.559 148 N N -0.181 118.570 118.700 0.085 0.000 2.275 148 N HA 0.431 5.170 4.740 -0.001 0.000 0.236 148 N C 1.017 176.611 175.510 0.139 0.000 1.154 148 N CA 0.400 53.506 53.050 0.093 0.000 0.866 148 N CB 0.914 39.447 38.487 0.075 0.000 1.093 148 N HN 0.425 nan 8.380 nan 0.000 0.515 149 G N 1.242 110.131 108.800 0.147 0.000 2.313 149 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.215 149 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.215 149 G C 0.068 175.047 174.900 0.132 0.000 1.023 149 G CA -0.639 44.553 45.100 0.153 0.000 0.626 149 G HN 0.305 nan 8.290 nan 0.000 0.503 150 F N 2.906 122.870 119.950 0.024 0.000 2.629 150 F HA 0.443 4.970 4.527 -0.000 0.000 0.377 150 F C 0.281 176.080 175.800 -0.003 0.000 1.101 150 F CA 0.437 58.442 58.000 0.009 0.000 1.301 150 F CB 0.815 39.827 39.000 0.020 0.000 1.062 150 F HN 0.100 nan 8.300 nan 0.000 0.583 151 D N 8.399 128.347 120.400 -0.754 0.000 2.462 151 D HA 0.292 4.931 4.640 -0.001 0.000 0.249 151 D C -1.878 174.002 176.300 -0.701 0.000 1.117 151 D CA -2.418 51.271 54.000 -0.518 0.000 0.900 151 D CB 1.171 41.774 40.800 -0.328 0.000 1.039 151 D HN 0.218 nan 8.370 nan 0.000 0.516 152 P HA -0.143 nan 4.420 nan 0.000 0.226 152 P C 0.913 178.099 177.300 -0.189 0.000 1.146 152 P CA 0.661 63.628 63.100 -0.222 0.000 0.773 152 P CB 0.153 31.863 31.700 0.018 0.000 0.772 153 S N -2.034 113.553 115.700 -0.188 0.000 2.558 153 S HA 0.111 4.581 4.470 -0.001 0.000 0.217 153 S C 1.166 175.677 174.600 -0.149 0.000 0.975 153 S CA 0.005 58.120 58.200 -0.141 0.000 0.912 153 S CB -0.510 62.629 63.200 -0.101 0.000 0.776 153 S HN -0.019 nan 8.310 nan 0.000 0.526 154 S N 1.489 117.068 115.700 -0.203 0.000 2.668 154 S HA 0.385 4.855 4.470 -0.001 0.000 0.244 154 S C -0.294 174.213 174.600 -0.155 0.000 1.140 154 S CA -0.561 57.543 58.200 -0.159 0.000 1.134 154 S CB 0.788 63.886 63.200 -0.170 0.000 0.954 154 S HN 0.305 nan 8.310 nan 0.000 0.490 155 V N 2.952 122.799 119.914 -0.112 0.000 2.555 155 V HA 0.212 4.331 4.120 -0.001 0.000 0.286 155 V C 1.633 177.765 176.094 0.064 0.000 1.044 155 V CA 0.366 62.662 62.300 -0.006 0.000 1.026 155 V CB 0.992 32.835 31.823 0.033 0.000 0.981 155 V HN 0.712 nan 8.190 nan 0.000 0.480 156 T N -0.351 114.260 114.554 0.093 0.000 3.038 156 T HA 0.183 4.532 4.350 -0.001 0.000 0.244 156 T C 0.441 175.146 174.700 0.009 0.000 1.016 156 T CA 0.122 62.265 62.100 0.072 0.000 1.098 156 T CB 0.257 69.203 68.868 0.131 0.000 0.954 156 T HN 0.593 nan 8.240 nan 0.000 0.469 157 C N 0.959 120.304 119.300 0.074 0.000 3.173 157 C HA 0.821 5.280 4.460 -0.001 0.000 0.310 157 C C -0.818 174.192 174.990 0.034 0.000 1.306 157 C CA -1.493 57.506 59.018 -0.032 0.000 1.426 157 C CB 1.500 29.162 27.740 -0.130 0.000 1.800 157 C HN 0.667 nan 8.230 nan 0.000 0.470 158 L N 2.023 123.155 121.223 -0.152 0.000 2.379 158 L HA 0.902 5.241 4.340 -0.001 0.000 0.269 158 L C -0.620 175.952 176.870 -0.498 0.000 1.084 158 L CA 0.289 54.847 54.840 -0.469 0.000 0.802 158 L CB 1.175 42.920 42.059 -0.524 0.000 1.175 158 L HN 0.588 nan 8.230 nan 0.000 0.448 159 V N 3.873 123.462 119.914 -0.542 0.000 2.841 159 V HA 0.522 4.642 4.120 -0.001 0.000 0.310 159 V C -0.640 175.320 176.094 -0.224 0.000 1.090 159 V CA -0.588 61.498 62.300 -0.357 0.000 0.930 159 V CB 1.602 33.343 31.823 -0.138 0.000 1.014 159 V HN 0.656 nan 8.190 nan 0.000 0.425 160 F N 1.415 121.340 119.950 -0.042 0.000 2.532 160 F HA 0.798 5.325 4.527 -0.001 0.000 0.321 160 F C 0.337 176.160 175.800 0.038 0.000 1.089 160 F CA -0.628 57.403 58.000 0.053 0.000 0.926 160 F CB 2.404 41.408 39.000 0.006 0.000 1.168 160 F HN 0.562 nan 8.300 nan 0.000 0.459 161 S N 1.792 117.515 115.700 0.038 0.000 2.565 161 S HA 0.250 4.720 4.470 -0.001 0.000 0.269 161 S C -1.285 172.645 174.600 -1.117 0.000 1.153 161 S CA -0.968 56.847 58.200 -0.641 0.000 0.835 161 S CB 1.765 64.815 63.200 -0.250 0.000 1.122 161 S HN 0.656 nan 8.310 nan 0.000 0.462 162 K N 1.265 120.633 120.400 -1.721 0.000 2.524 162 K HA 0.084 4.403 4.320 -0.001 0.000 0.279 162 K C 0.705 177.103 176.600 -0.337 0.000 0.993 162 K CA 0.319 55.978 56.287 -1.046 0.000 1.030 162 K CB 0.480 32.476 32.500 -0.841 0.000 0.891 162 K HN 0.558 nan 8.250 nan 0.000 0.488 163 R N 3.147 123.578 120.500 -0.115 0.000 2.196 163 R HA 0.166 4.505 4.340 -0.001 0.000 0.186 163 R C -0.440 175.652 176.300 -0.347 0.000 1.163 163 R CA 0.839 56.759 56.100 -0.301 0.000 1.146 163 R CB 0.013 30.088 30.300 -0.375 0.000 1.113 163 R HN 0.614 nan 8.270 nan 0.000 0.513 164 Y N -0.809 119.565 120.300 0.124 0.000 2.621 164 Y HA 0.613 5.162 4.550 -0.001 0.000 0.334 164 Y C 0.768 176.788 175.900 0.200 0.000 1.074 164 Y CA -0.861 57.310 58.100 0.119 0.000 1.149 164 Y CB 1.768 40.276 38.460 0.081 0.000 1.302 164 Y HN 0.238 nan 8.280 nan 0.000 0.501 165 A N -0.232 122.793 122.820 0.340 0.000 2.238 165 A HA 0.088 4.408 4.320 -0.001 0.000 0.208 165 A C -0.125 177.610 177.584 0.251 0.000 1.177 165 A CA 0.040 52.240 52.037 0.272 0.000 0.804 165 A CB -0.986 18.124 19.000 0.184 0.000 0.823 165 A HN 0.823 nan 8.150 nan 0.000 0.482 166 D N 1.792 122.352 120.400 0.267 0.000 2.443 166 D HA 0.263 4.902 4.640 -0.001 0.000 0.239 166 D C -2.164 174.298 176.300 0.270 0.000 1.136 166 D CA -0.348 53.779 54.000 0.212 0.000 0.879 166 D CB 0.685 41.590 40.800 0.176 0.000 1.195 166 D HN 0.273 nan 8.370 nan 0.000 0.443 167 P HA 0.312 nan 4.420 nan 0.000 0.276 167 P C -0.931 176.459 177.300 0.149 0.000 1.244 167 P CA -0.446 62.684 63.100 0.050 0.000 0.801 167 P CB 0.710 32.388 31.700 -0.037 0.000 1.006 168 F N -2.512 117.356 119.950 -0.136 0.000 2.858 168 F HA 0.676 5.202 4.527 -0.001 0.000 0.319 168 F C -1.899 173.742 175.800 -0.265 0.000 1.166 168 F CA -0.736 57.180 58.000 -0.141 0.000 0.899 168 F CB 0.828 39.794 39.000 -0.058 0.000 1.332 168 F HN 0.199 nan 8.300 nan 0.000 0.461 169 T N 1.836 116.307 114.554 -0.139 0.000 3.032 169 T HA 0.667 5.016 4.350 -0.001 0.000 0.312 169 T C -1.203 173.239 174.700 -0.431 0.000 1.078 169 T CA -0.461 61.334 62.100 -0.509 0.000 1.028 169 T CB 1.575 70.068 68.868 -0.626 0.000 1.091 169 T HN 1.405 nan 8.240 nan 0.000 0.457 170 V N -0.857 118.675 119.914 -0.636 0.000 3.130 170 V HA 0.839 4.958 4.120 -0.001 0.000 0.310 170 V C -1.719 173.922 176.094 -0.755 0.000 1.158 170 V CA -1.044 60.963 62.300 -0.489 0.000 1.029 170 V CB 2.569 34.233 31.823 -0.266 0.000 1.057 170 V HN 0.896 nan 8.190 nan 0.000 0.436 171 W N 1.009 122.100 121.300 -0.347 0.000 2.883 171 W HA 0.729 5.389 4.660 -0.001 0.000 0.335 171 W C -1.585 174.854 176.519 -0.133 0.000 1.083 171 W CA -0.624 56.631 57.345 -0.151 0.000 1.233 171 W CB 2.258 31.671 29.460 -0.079 0.000 1.412 171 W HN 0.568 nan 8.180 nan 0.000 0.490 172 F N 1.342 121.471 119.950 0.297 0.000 2.523 172 F HA 0.563 5.089 4.527 -0.001 0.000 0.329 172 F C 0.522 176.618 175.800 0.495 0.000 1.061 172 F CA -0.694 57.506 58.000 0.334 0.000 0.967 172 F CB 2.033 41.082 39.000 0.081 0.000 1.218 172 F HN 0.024 nan 8.300 nan 0.000 0.480 173 S N 0.364 116.492 115.700 0.713 0.000 2.537 173 S HA 0.384 4.853 4.470 -0.001 0.000 0.270 173 S C -1.209 173.690 174.600 0.500 0.000 1.142 173 S CA -0.657 57.889 58.200 0.577 0.000 0.870 173 S CB 1.144 64.426 63.200 0.136 0.000 1.112 173 S HN 0.741 nan 8.310 nan 0.000 0.466 174 D N 1.697 122.326 120.400 0.381 0.000 2.740 174 D HA -0.167 4.472 4.640 -0.001 0.000 0.231 174 D C -0.446 176.059 176.300 0.342 0.000 1.194 174 D CA 0.920 55.077 54.000 0.262 0.000 0.673 174 D CB -1.395 39.547 40.800 0.236 0.000 0.995 174 D HN 0.567 nan 8.370 nan 0.000 0.411 175 I N 1.080 121.898 120.570 0.413 0.000 2.396 175 I HA 0.218 4.388 4.170 -0.001 0.000 0.289 175 I C 0.765 177.047 176.117 0.276 0.000 1.056 175 I CA -0.037 61.502 61.300 0.399 0.000 1.365 175 I CB 0.602 38.810 38.000 0.347 0.000 1.407 175 I HN 0.104 nan 8.210 nan 0.000 0.509 176 K N 6.419 126.988 120.400 0.282 0.000 2.571 176 K HA 0.609 4.929 4.320 -0.001 0.000 0.289 176 K C -1.439 175.308 176.600 0.246 0.000 1.028 176 K CA -0.749 55.669 56.287 0.220 0.000 0.895 176 K CB 1.320 33.925 32.500 0.176 0.000 1.534 176 K HN 0.215 nan 8.250 nan 0.000 0.421 177 I N 2.051 122.737 120.570 0.194 0.000 2.362 177 I HA 0.391 4.560 4.170 -0.001 0.000 0.289 177 I C -0.259 176.017 176.117 0.265 0.000 0.994 177 I CA -0.405 61.011 61.300 0.193 0.000 1.158 177 I CB 1.167 39.174 38.000 0.013 0.000 1.315 177 I HN 0.896 nan 8.210 nan 0.000 0.451 178 T N 0.940 115.701 114.554 0.345 0.000 2.918 178 T HA 0.385 4.735 4.350 -0.001 0.000 0.286 178 T C 0.963 175.952 174.700 0.482 0.000 1.026 178 T CA -0.447 61.882 62.100 0.382 0.000 1.031 178 T CB 2.029 71.079 68.868 0.304 0.000 1.046 178 T HN 0.614 nan 8.240 nan 0.000 0.479 179 S N 0.607 116.517 115.700 0.349 0.000 2.441 179 S HA 0.114 4.583 4.470 -0.001 0.000 0.224 179 S C 0.693 175.472 174.600 0.299 0.000 1.043 179 S CA 0.035 58.339 58.200 0.173 0.000 0.948 179 S CB -0.449 62.637 63.200 -0.190 0.000 0.810 179 S HN 0.938 nan 8.310 nan 0.000 0.504 180 E N 0.612 120.992 120.200 0.301 0.000 2.573 180 E HA 0.542 4.891 4.350 -0.001 0.000 0.218 180 E C -1.460 175.352 176.600 0.352 0.000 0.777 180 E CA -0.904 55.710 56.400 0.357 0.000 0.970 180 E CB 0.196 30.044 29.700 0.247 0.000 1.666 180 E HN 0.131 nan 8.360 nan 0.000 0.384 181 D N 0.002 120.562 120.400 0.267 0.000 2.498 181 D HA 0.297 4.937 4.640 -0.001 0.000 0.247 181 D C -1.289 175.028 176.300 0.029 0.000 1.070 181 D CA -0.528 53.552 54.000 0.134 0.000 0.842 181 D CB 1.128 42.055 40.800 0.213 0.000 1.361 181 D HN 0.476 nan 8.370 nan 0.000 0.484 182 N N 1.539 120.210 118.700 -0.049 0.000 2.761 182 N HA 0.418 5.158 4.740 -0.001 0.000 0.283 182 N C -1.061 174.399 175.510 -0.084 0.000 1.377 182 N CA -0.799 52.224 53.050 -0.044 0.000 0.791 182 N CB 0.801 39.274 38.487 -0.024 0.000 1.540 182 N HN 0.501 nan 8.380 nan 0.000 0.539 183 E N 0.550 120.708 120.200 -0.070 0.000 3.909 183 E HA 0.046 4.396 4.350 -0.001 0.000 0.236 183 E C -0.525 176.027 176.600 -0.080 0.000 1.222 183 E CA -0.698 55.650 56.400 -0.087 0.000 1.205 183 E CB 0.165 29.828 29.700 -0.061 0.000 1.249 183 E HN 0.498 nan 8.360 nan 0.000 0.411 184 K N 0.242 120.589 120.400 -0.089 0.000 2.576 184 K HA -0.139 4.181 4.320 -0.001 0.000 0.269 184 K C -0.398 176.171 176.600 -0.051 0.000 0.993 184 K CA 0.686 56.936 56.287 -0.062 0.000 1.002 184 K CB 0.359 32.816 32.500 -0.071 0.000 0.831 184 K HN 0.256 nan 8.250 nan 0.000 0.500 185 S N -1.063 114.615 115.700 -0.038 0.000 2.757 185 S HA 0.723 5.192 4.470 -0.001 0.000 0.285 185 S C -2.012 172.570 174.600 -0.030 0.000 1.196 185 S CA -0.258 57.922 58.200 -0.034 0.000 0.856 185 S CB 1.212 64.394 63.200 -0.029 0.000 1.212 185 S HN 1.246 nan 8.310 nan 0.000 0.516 186 A N 1.478 124.280 122.820 -0.029 0.000 2.587 186 A HA 0.848 5.168 4.320 -0.001 0.000 0.293 186 A C -2.995 174.573 177.584 -0.028 0.000 1.087 186 A CA -1.250 50.769 52.037 -0.029 0.000 0.692 186 A CB 0.425 19.405 19.000 -0.034 0.000 1.291 186 A HN 0.623 nan 8.150 nan 0.000 0.407 187 P HA 0.392 nan 4.420 nan 0.000 0.269 187 P C -0.103 177.180 177.300 -0.029 0.000 1.217 187 P CA 0.024 63.107 63.100 -0.028 0.000 0.783 187 P CB 0.541 32.222 31.700 -0.031 0.000 0.898 188 A N 1.757 124.561 122.820 -0.028 0.000 3.078 188 A HA 0.442 4.762 4.320 -0.001 0.000 0.279 188 A C -0.076 177.490 177.584 -0.030 0.000 1.594 188 A CA 0.044 52.065 52.037 -0.027 0.000 1.301 188 A CB -1.308 17.678 19.000 -0.023 0.000 1.162 188 A HN 0.404 nan 8.150 nan 0.000 0.585 189 I N -0.480 120.069 120.570 -0.034 0.000 3.279 189 I HA 0.434 4.603 4.170 -0.001 0.000 0.315 189 I C -0.594 175.499 176.117 -0.041 0.000 1.225 189 I CA -1.000 60.276 61.300 -0.041 0.000 0.947 189 I CB 2.193 40.166 38.000 -0.046 0.000 1.293 189 I HN 0.416 nan 8.210 nan 0.000 0.468 190 K N 0.897 121.268 120.400 -0.049 0.000 2.238 190 K HA 0.493 4.813 4.320 -0.001 0.000 0.239 190 K C 0.743 177.310 176.600 -0.055 0.000 0.987 190 K CA -0.580 55.679 56.287 -0.048 0.000 0.857 190 K CB 1.942 34.414 32.500 -0.048 0.000 1.154 190 K HN 0.403 nan 8.250 nan 0.000 0.439 191 V N -1.428 118.457 119.914 -0.048 0.000 2.626 191 V HA -0.191 3.929 4.120 -0.001 0.000 0.252 191 V C 0.796 176.852 176.094 -0.062 0.000 1.067 191 V CA 1.831 64.102 62.300 -0.048 0.000 1.081 191 V CB -1.109 30.693 31.823 -0.035 0.000 0.686 191 V HN 0.932 nan 8.190 nan 0.000 0.468 192 N N -0.813 117.847 118.700 -0.068 0.000 2.389 192 N HA 0.251 4.991 4.740 -0.001 0.000 0.260 192 N C 0.279 175.715 175.510 -0.123 0.000 1.191 192 N CA -0.586 52.410 53.050 -0.090 0.000 0.885 192 N CB 0.204 38.659 38.487 -0.052 0.000 1.162 192 N HN 0.422 nan 8.380 nan 0.000 0.512 193 Q N 0.540 120.263 119.800 -0.128 0.000 2.369 193 Q HA 0.095 4.435 4.340 -0.001 0.000 0.295 193 Q C 0.517 176.360 176.000 -0.262 0.000 1.075 193 Q CA 0.444 56.157 55.803 -0.150 0.000 0.941 193 Q CB 0.524 29.189 28.738 -0.120 0.000 1.260 193 Q HN 0.512 nan 8.270 nan 0.000 0.417 194 L N 1.380 122.436 121.223 -0.278 0.000 4.800 194 L HA -0.294 4.045 4.340 -0.001 0.000 0.400 194 L C 0.991 177.475 176.870 -0.642 0.000 0.857 194 L CA 1.767 56.293 54.840 -0.524 0.000 1.908 194 L CB -1.569 40.074 42.059 -0.692 0.000 1.598 194 L HN 0.953 nan 8.230 nan 0.000 0.593 195 G N -1.316 107.285 108.800 -0.332 0.000 2.990 195 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.225 195 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.225 195 G C 0.296 175.164 174.900 -0.053 0.000 1.304 195 G CA 0.661 45.684 45.100 -0.129 0.000 0.816 195 G HN 1.058 nan 8.290 nan 0.000 0.528 196 F N 0.644 120.589 119.950 -0.008 0.000 2.380 196 F HA 0.839 5.365 4.527 -0.001 0.000 0.319 196 F C 0.327 176.121 175.800 -0.011 0.000 1.113 196 F CA -1.891 56.104 58.000 -0.009 0.000 1.056 196 F CB 0.775 39.770 39.000 -0.008 0.000 1.289 196 F HN 0.146 nan 8.300 nan 0.000 0.515 197 I N 2.227 122.939 120.570 0.238 0.000 2.439 197 I HA 0.332 4.502 4.170 -0.001 0.000 0.285 197 I C -2.027 174.213 176.117 0.205 0.000 1.021 197 I CA -1.807 59.568 61.300 0.125 0.000 1.091 197 I CB 1.261 39.296 38.000 0.058 0.000 1.242 197 I HN 0.564 nan 8.210 nan 0.000 0.439 198 P HA 0.000 nan 4.420 nan 0.000 0.216 198 P CA 0.000 63.194 63.100 0.156 0.000 0.800 198 P CB 0.000 31.788 31.700 0.147 0.000 0.726