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 3m1y_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKLAVFDFDS TLVNAETIES LARAWGVFDE VKTITLKAXN GETDFHKSLI DATA SEQUENCE LRVSKLKNXP LKLAKEVCES LPLFEGALEL VSALKEKNYK VVCFSGGFDL DATA SEQUENCE ATNHYRDLLH LDAAFSNTLI VENDALNGLV TGHXXFSHSK GEXLLVLQRL DATA SEQUENCE LNISKTNTLV VGDGANDLSX FKHAHIKIAF NAKEVLKQHA THCINEPDLA DATA SEQUENCE LIKPLI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.883 176.000 -0.195 0.000 1.003 2 Q CA 0.000 55.724 55.803 -0.132 0.000 1.022 2 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 3 K N 1.861 122.059 120.400 -0.336 0.000 2.295 3 K HA 0.773 5.092 4.320 -0.001 0.000 0.239 3 K C -1.351 175.111 176.600 -0.230 0.000 0.991 3 K CA -1.241 54.769 56.287 -0.461 0.000 0.845 3 K CB 1.813 33.621 32.500 -1.154 0.000 1.197 3 K HN 0.441 nan 8.250 nan 0.000 0.441 4 L N 1.076 122.292 121.223 -0.012 0.000 2.356 4 L HA 0.610 4.949 4.340 -0.001 0.000 0.277 4 L C -1.552 175.481 176.870 0.270 0.000 0.996 4 L CA -0.288 54.642 54.840 0.151 0.000 0.822 4 L CB 1.539 43.642 42.059 0.074 0.000 1.256 4 L HN 0.738 nan 8.230 nan 0.000 0.413 5 A N 4.970 127.943 122.820 0.256 0.000 2.291 5 A HA 0.706 5.025 4.320 -0.001 0.000 0.311 5 A C -1.334 176.219 177.584 -0.051 0.000 1.224 5 A CA -0.519 51.538 52.037 0.032 0.000 0.821 5 A CB 1.399 20.371 19.000 -0.047 0.000 1.172 5 A HN 0.822 nan 8.150 nan 0.000 0.494 6 V N 3.895 123.673 119.914 -0.227 0.000 2.495 6 V HA 0.816 4.936 4.120 -0.001 0.000 0.298 6 V C -1.457 174.429 176.094 -0.345 0.000 1.031 6 V CA -0.727 61.409 62.300 -0.273 0.000 0.871 6 V CB 1.104 32.609 31.823 -0.530 0.000 0.988 6 V HN 0.679 nan 8.190 nan 0.000 0.432 7 F N 4.320 124.197 119.950 -0.121 0.000 2.480 7 F HA 0.509 5.036 4.527 -0.001 0.000 0.329 7 F C 0.270 176.093 175.800 0.037 0.000 1.091 7 F CA -0.453 57.521 58.000 -0.043 0.000 0.972 7 F CB 1.772 40.760 39.000 -0.020 0.000 1.150 7 F HN 0.664 nan 8.300 nan 0.000 0.467 8 D N 1.397 121.941 120.400 0.240 0.000 2.329 8 D HA 0.123 4.762 4.640 -0.001 0.000 0.246 8 D C 0.187 176.665 176.300 0.296 0.000 1.111 8 D CA -0.009 54.133 54.000 0.237 0.000 0.941 8 D CB 0.851 41.740 40.800 0.147 0.000 1.169 8 D HN 0.346 nan 8.370 nan 0.000 0.441 9 F N 0.786 120.805 119.950 0.115 0.000 2.287 9 F HA 0.204 4.730 4.527 -0.002 0.000 0.276 9 F C 0.437 176.276 175.800 0.065 0.000 1.047 9 F CA 0.242 58.284 58.000 0.070 0.000 1.194 9 F CB -0.012 39.010 39.000 0.037 0.000 1.118 9 F HN 0.244 nan 8.300 nan 0.000 0.556 10 D N 1.597 122.071 120.400 0.122 0.000 2.401 10 D HA 0.092 4.731 4.640 -0.001 0.000 0.254 10 D C 0.544 176.875 176.300 0.051 0.000 1.192 10 D CA 0.864 54.866 54.000 0.004 0.000 0.885 10 D CB 0.902 41.768 40.800 0.110 0.000 1.147 10 D HN 0.385 nan 8.370 nan 0.000 0.478 11 S N 0.955 116.702 115.700 0.078 0.000 3.361 11 S HA -0.170 4.300 4.470 -0.001 0.000 0.288 11 S C 1.207 176.044 174.600 0.396 0.000 1.269 11 S CA 1.376 59.743 58.200 0.279 0.000 0.976 11 S CB -0.983 62.315 63.200 0.163 0.000 1.162 11 S HN 0.638 nan 8.310 nan 0.000 0.643 12 T N -0.325 114.414 114.554 0.307 0.000 3.280 12 T HA 0.366 4.715 4.350 -0.001 0.000 0.256 12 T C 1.474 176.230 174.700 0.093 0.000 0.995 12 T CA 0.409 62.614 62.100 0.176 0.000 1.144 12 T CB 0.057 69.016 68.868 0.151 0.000 1.140 12 T HN 0.205 nan 8.240 nan 0.000 0.423 13 L N 1.733 122.996 121.223 0.067 0.000 2.200 13 L HA 0.283 4.623 4.340 -0.001 0.000 0.200 13 L C 0.542 177.416 176.870 0.005 0.000 1.072 13 L CA 0.392 55.208 54.840 -0.041 0.000 0.787 13 L CB 0.402 42.362 42.059 -0.164 0.000 0.957 13 L HN 0.173 nan 8.230 nan 0.000 0.459 14 V N -2.985 116.733 119.914 -0.327 0.000 2.513 14 V HA 0.359 4.478 4.120 -0.001 0.000 0.299 14 V C 0.022 175.834 176.094 -0.470 0.000 1.035 14 V CA -0.878 61.111 62.300 -0.518 0.000 0.889 14 V CB 1.511 32.791 31.823 -0.905 0.000 0.988 14 V HN 0.157 nan 8.190 nan 0.000 0.440 15 N N 3.182 121.358 118.700 -0.873 0.000 3.178 15 N HA 0.527 5.266 4.740 -0.001 0.000 0.300 15 N C -0.276 175.013 175.510 -0.368 0.000 1.242 15 N CA 0.811 53.325 53.050 -0.893 0.000 1.192 15 N CB 0.277 38.094 38.487 -1.116 0.000 1.463 15 N HN 1.198 nan 8.380 nan 0.000 0.539 16 A N 0.955 123.639 122.820 -0.227 0.000 2.540 16 A HA 0.477 4.796 4.320 -0.001 0.000 0.291 16 A C -1.520 176.036 177.584 -0.047 0.000 1.083 16 A CA -0.684 51.283 52.037 -0.117 0.000 0.650 16 A CB 1.019 19.946 19.000 -0.122 0.000 1.292 16 A HN 0.311 nan 8.150 nan 0.000 0.435 17 E N 0.155 120.372 120.200 0.027 0.000 2.207 17 E HA 0.526 4.875 4.350 -0.001 0.000 0.250 17 E C 0.771 177.452 176.600 0.136 0.000 0.890 17 E CA 0.241 56.691 56.400 0.084 0.000 0.749 17 E CB 0.888 30.651 29.700 0.104 0.000 1.193 17 E HN 0.612 nan 8.360 nan 0.000 0.423 18 T N 3.793 118.455 114.554 0.180 0.000 2.564 18 T HA -0.291 4.058 4.350 -0.001 0.000 0.264 18 T C 1.672 176.538 174.700 0.277 0.000 1.100 18 T CA 1.853 64.107 62.100 0.256 0.000 1.171 18 T CB -0.319 68.739 68.868 0.316 0.000 0.863 18 T HN 0.529 nan 8.240 nan 0.000 0.430 19 I N 1.933 122.688 120.570 0.308 0.000 2.264 19 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 19 I C 2.390 178.645 176.117 0.231 0.000 1.111 19 I CA 1.632 63.128 61.300 0.327 0.000 1.382 19 I CB -0.455 37.733 38.000 0.313 0.000 1.060 19 I HN 0.455 nan 8.210 nan 0.000 0.418 20 E N -1.051 119.282 120.200 0.223 0.000 2.158 20 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 20 E C 2.145 178.896 176.600 0.252 0.000 0.982 20 E CA 1.132 57.702 56.400 0.283 0.000 0.823 20 E CB -0.479 29.448 29.700 0.377 0.000 0.766 20 E HN 0.366 nan 8.360 nan 0.000 0.468 21 S N 1.279 117.083 115.700 0.172 0.000 2.370 21 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 21 S C 1.869 176.545 174.600 0.127 0.000 1.033 21 S CA 1.001 59.269 58.200 0.114 0.000 1.011 21 S CB -0.156 63.101 63.200 0.095 0.000 0.852 21 S HN 0.097 nan 8.310 nan 0.000 0.457 22 L N 1.492 122.799 121.223 0.141 0.000 2.056 22 L HA 0.043 4.383 4.340 -0.001 0.000 0.207 22 L C 2.642 179.614 176.870 0.171 0.000 1.078 22 L CA 1.614 56.521 54.840 0.111 0.000 0.749 22 L CB -1.650 40.440 42.059 0.053 0.000 0.901 22 L HN 0.284 nan 8.230 nan 0.000 0.433 23 A N 0.546 123.491 122.820 0.207 0.000 1.873 23 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 23 A C 2.405 180.176 177.584 0.311 0.000 1.193 23 A CA 2.168 54.362 52.037 0.262 0.000 0.629 23 A CB -0.566 18.589 19.000 0.259 0.000 0.826 23 A HN 0.535 nan 8.150 nan 0.000 0.447 24 R N -0.610 120.073 120.500 0.305 0.000 2.092 24 R HA 0.116 4.456 4.340 -0.001 0.000 0.231 24 R C 2.132 178.513 176.300 0.135 0.000 1.119 24 R CA 1.375 57.587 56.100 0.187 0.000 0.970 24 R CB -0.758 29.501 30.300 -0.069 0.000 0.864 24 R HN 0.323 nan 8.270 nan 0.000 0.440 25 A N 0.752 123.662 122.820 0.149 0.000 2.070 25 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 25 A C 1.595 179.345 177.584 0.276 0.000 1.159 25 A CA 0.950 53.081 52.037 0.156 0.000 0.656 25 A CB -0.977 18.104 19.000 0.135 0.000 0.800 25 A HN 0.732 nan 8.150 nan 0.000 0.453 26 W N -0.611 120.707 121.300 0.029 0.000 3.127 26 W HA 0.307 4.965 4.660 -0.003 0.000 0.344 26 W C 1.081 177.618 176.519 0.030 0.000 1.151 26 W CA 0.461 57.819 57.345 0.021 0.000 1.765 26 W CB 0.512 29.980 29.460 0.014 0.000 1.085 26 W HN 0.551 nan 8.180 nan 0.000 0.596 27 G N 1.616 110.469 108.800 0.089 0.000 2.147 27 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 27 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 27 G C 0.060 174.983 174.900 0.039 0.000 1.005 27 G CA 0.494 45.597 45.100 0.005 0.000 0.713 27 G HN 0.670 nan 8.290 nan 0.000 0.515 28 V N -3.209 116.785 119.914 0.133 0.000 2.915 28 V HA 0.645 4.764 4.120 -0.001 0.000 0.364 28 V C 1.515 177.691 176.094 0.137 0.000 1.354 28 V CA 0.380 62.748 62.300 0.114 0.000 1.213 28 V CB -0.533 31.372 31.823 0.137 0.000 1.268 28 V HN 0.383 nan 8.190 nan 0.000 0.557 29 F N 1.993 121.970 119.950 0.046 0.000 2.102 29 F HA -0.060 4.467 4.527 0.001 0.000 0.298 29 F C 1.938 177.758 175.800 0.033 0.000 1.105 29 F CA 2.272 60.299 58.000 0.045 0.000 1.239 29 F CB 0.002 39.025 39.000 0.038 0.000 0.991 29 F HN 0.269 nan 8.300 nan 0.000 0.474 30 D N 0.331 120.680 120.400 -0.085 0.000 2.117 30 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 30 D C 2.165 178.355 176.300 -0.184 0.000 0.987 30 D CA 1.605 55.499 54.000 -0.178 0.000 0.829 30 D CB -0.373 40.421 40.800 -0.011 0.000 0.961 30 D HN 0.504 nan 8.370 nan 0.000 0.460 31 E N 0.305 120.445 120.200 -0.099 0.000 2.038 31 E HA -0.129 4.221 4.350 -0.001 0.000 0.195 31 E C 2.349 178.886 176.600 -0.104 0.000 1.000 31 E CA 0.735 57.091 56.400 -0.074 0.000 0.803 31 E CB 0.032 29.715 29.700 -0.029 0.000 0.750 31 E HN 0.063 nan 8.360 nan 0.000 0.448 32 V N 1.882 121.724 119.914 -0.120 0.000 2.343 32 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 32 V C 2.444 178.420 176.094 -0.196 0.000 1.051 32 V CA 1.880 64.111 62.300 -0.115 0.000 1.036 32 V CB -0.520 31.268 31.823 -0.059 0.000 0.654 32 V HN 0.262 nan 8.190 nan 0.000 0.451 33 K N -0.000 120.159 120.400 -0.401 0.000 2.044 33 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 33 K C 2.128 178.604 176.600 -0.208 0.000 1.049 33 K CA 2.290 58.315 56.287 -0.437 0.000 0.927 33 K CB -0.447 31.611 32.500 -0.736 0.000 0.713 33 K HN 0.510 nan 8.250 nan 0.000 0.443 34 T N 1.803 116.257 114.554 -0.167 0.000 2.684 34 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 34 T C 1.915 176.577 174.700 -0.064 0.000 1.036 34 T CA 1.822 63.867 62.100 -0.092 0.000 1.148 34 T CB -0.182 68.643 68.868 -0.071 0.000 0.863 34 T HN 0.250 nan 8.240 nan 0.000 0.436 35 I N 1.725 122.256 120.570 -0.066 0.000 2.394 35 I HA -0.152 4.017 4.170 -0.001 0.000 0.251 35 I C 2.947 179.048 176.117 -0.026 0.000 1.136 35 I CA 1.428 62.704 61.300 -0.041 0.000 1.425 35 I CB -0.818 37.157 38.000 -0.041 0.000 1.079 35 I HN 0.414 nan 8.210 nan 0.000 0.425 36 T N 0.064 114.596 114.554 -0.036 0.000 2.788 36 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 36 T C 1.033 175.736 174.700 0.006 0.000 1.044 36 T CA 0.671 62.770 62.100 -0.001 0.000 1.139 36 T CB -0.721 68.143 68.868 -0.007 0.000 0.867 36 T HN 0.106 nan 8.240 nan 0.000 0.454 37 L N 0.709 121.922 121.223 -0.016 0.000 2.482 37 L HA 0.304 4.643 4.340 -0.001 0.000 0.242 37 L C 1.541 178.412 176.870 0.001 0.000 1.210 37 L CA -0.520 54.317 54.840 -0.005 0.000 0.819 37 L CB 0.157 42.206 42.059 -0.017 0.000 1.203 37 L HN 0.237 nan 8.230 nan 0.000 0.495 38 K N -1.305 119.099 120.400 0.007 0.000 8.070 38 K HA -0.267 4.052 4.320 -0.001 0.000 0.487 38 K C 0.632 177.247 176.600 0.025 0.000 0.363 38 K CA 1.264 57.558 56.287 0.012 0.000 1.957 38 K CB -1.474 31.029 32.500 0.005 0.000 0.676 38 K HN 0.733 nan 8.250 nan 0.000 0.908 42 G N -0.316 108.502 108.800 0.029 0.000 2.230 42 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.270 42 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.270 42 G C 0.991 175.912 174.900 0.036 0.000 0.987 42 G CA 1.404 46.525 45.100 0.035 0.000 0.664 42 G HN 0.745 nan 8.290 nan 0.000 0.539 43 E N -0.766 119.453 120.200 0.030 0.000 2.106 43 E HA 0.052 4.401 4.350 -0.001 0.000 0.192 43 E C 1.270 177.890 176.600 0.033 0.000 0.984 43 E CA 1.276 57.692 56.400 0.027 0.000 0.806 43 E CB 0.115 29.826 29.700 0.018 0.000 0.750 43 E HN 0.423 nan 8.360 nan 0.000 0.458 44 T N 0.792 115.370 114.554 0.040 0.000 2.903 44 T HA 0.102 4.452 4.350 -0.001 0.000 0.299 44 T C -1.575 173.167 174.700 0.071 0.000 1.093 44 T CA -1.170 60.957 62.100 0.045 0.000 1.002 44 T CB 1.473 70.356 68.868 0.024 0.000 1.127 44 T HN 0.026 nan 8.240 nan 0.000 0.488 45 D N 2.735 123.190 120.400 0.092 0.000 2.344 45 D HA 0.076 4.715 4.640 -0.001 0.000 0.244 45 D C 1.238 177.627 176.300 0.149 0.000 1.134 45 D CA -0.597 53.490 54.000 0.145 0.000 0.930 45 D CB 0.543 41.453 40.800 0.183 0.000 1.175 45 D HN 0.415 nan 8.370 nan 0.000 0.437 46 F N 0.915 120.904 119.950 0.066 0.000 2.087 46 F HA -0.315 4.211 4.527 -0.002 0.000 0.299 46 F C 2.245 178.059 175.800 0.023 0.000 1.100 46 F CA 2.055 60.076 58.000 0.034 0.000 1.226 46 F CB -0.582 38.433 39.000 0.025 0.000 0.983 46 F HN 0.613 nan 8.300 nan 0.000 0.479 47 H N 0.820 119.686 119.070 -0.340 0.000 2.319 47 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 47 H C 1.969 177.081 175.328 -0.361 0.000 1.092 47 H CA 2.017 57.767 56.048 -0.497 0.000 1.302 47 H CB 0.076 29.687 29.762 -0.253 0.000 1.373 47 H HN 0.193 nan 8.280 nan 0.000 0.497 48 K N 0.517 120.799 120.400 -0.196 0.000 2.097 48 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 48 K C 2.437 178.903 176.600 -0.224 0.000 1.050 48 K CA 0.857 57.028 56.287 -0.192 0.000 0.938 48 K CB -0.337 32.145 32.500 -0.030 0.000 0.718 48 K HN 0.225 nan 8.250 nan 0.000 0.442 49 S N 2.122 117.703 115.700 -0.200 0.000 2.359 49 S HA -0.179 4.290 4.470 -0.001 0.000 0.222 49 S C 1.998 176.471 174.600 -0.211 0.000 1.038 49 S CA 1.269 59.375 58.200 -0.156 0.000 1.051 49 S CB -0.489 62.659 63.200 -0.087 0.000 0.944 49 S HN 0.160 nan 8.310 nan 0.000 0.433 50 L N 1.828 122.814 121.223 -0.396 0.000 1.990 50 L HA -0.108 4.231 4.340 -0.001 0.000 0.213 50 L C 2.087 178.822 176.870 -0.225 0.000 1.072 50 L CA 1.681 56.316 54.840 -0.341 0.000 0.755 50 L CB -0.593 41.090 42.059 -0.627 0.000 0.889 50 L HN 0.320 nan 8.230 nan 0.000 0.432 51 I N -1.307 119.068 120.570 -0.325 0.000 2.208 51 I HA -0.342 3.827 4.170 -0.001 0.000 0.245 51 I C 2.362 178.390 176.117 -0.147 0.000 1.097 51 I CA 1.367 62.521 61.300 -0.242 0.000 1.363 51 I CB -0.297 37.519 38.000 -0.307 0.000 1.051 51 I HN 0.297 nan 8.210 nan 0.000 0.413 52 L N -0.029 121.114 121.223 -0.134 0.000 2.109 52 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 52 L C 2.695 179.531 176.870 -0.057 0.000 1.086 52 L CA 1.208 56.000 54.840 -0.081 0.000 0.760 52 L CB -0.409 41.608 42.059 -0.070 0.000 0.910 52 L HN 0.120 nan 8.230 nan 0.000 0.437 53 R N -0.854 119.615 120.500 -0.052 0.000 2.115 53 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 53 R C 2.166 178.456 176.300 -0.016 0.000 1.111 53 R CA 0.854 56.944 56.100 -0.016 0.000 0.976 53 R CB -0.349 29.959 30.300 0.014 0.000 0.870 53 R HN 0.122 nan 8.270 nan 0.000 0.445 54 V N 0.750 120.638 119.914 -0.043 0.000 2.548 54 V HA -0.211 3.909 4.120 -0.001 0.000 0.249 54 V C 2.140 178.179 176.094 -0.092 0.000 1.055 54 V CA 1.975 64.216 62.300 -0.099 0.000 1.065 54 V CB -0.295 31.450 31.823 -0.131 0.000 0.681 54 V HN 0.470 nan 8.190 nan 0.000 0.462 55 S N -0.118 115.544 115.700 -0.063 0.000 2.442 55 S HA -0.165 4.305 4.470 -0.001 0.000 0.236 55 S C 1.724 176.321 174.600 -0.005 0.000 1.007 55 S CA 0.807 58.982 58.200 -0.041 0.000 0.965 55 S CB -0.330 62.849 63.200 -0.035 0.000 0.773 55 S HN 0.491 nan 8.310 nan 0.000 0.504 56 K N 0.509 120.916 120.400 0.011 0.000 2.486 56 K HA 0.248 4.567 4.320 -0.001 0.000 0.194 56 K C 0.815 177.501 176.600 0.144 0.000 1.033 56 K CA 0.197 56.527 56.287 0.072 0.000 1.004 56 K CB -0.345 32.194 32.500 0.065 0.000 0.798 56 K HN 0.353 nan 8.250 nan 0.000 0.495 57 L N 0.795 122.031 121.223 0.022 0.000 2.607 57 L HA 0.150 4.489 4.340 -0.001 0.000 0.228 57 L C 0.739 177.490 176.870 -0.198 0.000 1.123 57 L CA 0.187 54.954 54.840 -0.122 0.000 0.890 57 L CB -0.467 41.444 42.059 -0.246 0.000 1.103 57 L HN -0.011 nan 8.230 nan 0.000 0.468 58 K N 1.448 121.834 120.400 -0.023 0.000 2.561 58 K HA -0.051 4.268 4.320 -0.001 0.000 0.280 58 K C 0.029 176.666 176.600 0.062 0.000 0.975 58 K CA 0.413 56.694 56.287 -0.010 0.000 1.024 58 K CB 0.187 32.710 32.500 0.038 0.000 0.883 58 K HN 0.270 nan 8.250 nan 0.000 0.496 62 L N 1.789 122.930 121.223 -0.137 0.000 2.109 62 L HA 0.038 4.378 4.340 -0.001 0.000 0.207 62 L C 1.731 178.544 176.870 -0.095 0.000 1.086 62 L CA 1.839 56.604 54.840 -0.125 0.000 0.760 62 L CB -0.287 41.715 42.059 -0.095 0.000 0.910 62 L HN 0.390 nan 8.230 nan 0.000 0.437 63 K N -0.843 119.515 120.400 -0.070 0.000 2.026 63 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 63 K C 1.980 178.550 176.600 -0.050 0.000 1.048 63 K CA 1.484 57.741 56.287 -0.050 0.000 0.929 63 K CB -0.315 32.166 32.500 -0.032 0.000 0.713 63 K HN 0.203 nan 8.250 nan 0.000 0.439 64 L N 0.670 121.861 121.223 -0.053 0.000 2.093 64 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 64 L C 2.326 179.159 176.870 -0.061 0.000 1.085 64 L CA 1.584 56.401 54.840 -0.037 0.000 0.755 64 L CB -0.823 41.231 42.059 -0.009 0.000 0.904 64 L HN 0.143 nan 8.230 nan 0.000 0.435 65 A N -0.581 122.170 122.820 -0.115 0.000 1.902 65 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 65 A C 2.422 179.963 177.584 -0.072 0.000 1.181 65 A CA 1.946 53.909 52.037 -0.124 0.000 0.623 65 A CB -0.477 18.408 19.000 -0.192 0.000 0.818 65 A HN 0.384 nan 8.150 nan 0.000 0.443 66 K N -0.039 120.320 120.400 -0.069 0.000 2.057 66 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 66 K C 2.013 178.576 176.600 -0.061 0.000 1.049 66 K CA 1.788 58.042 56.287 -0.056 0.000 0.931 66 K CB -0.209 32.259 32.500 -0.055 0.000 0.714 66 K HN 0.546 nan 8.250 nan 0.000 0.440 67 E N 0.041 120.209 120.200 -0.054 0.000 2.070 67 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 67 E C 1.778 178.356 176.600 -0.037 0.000 1.004 67 E CA 1.889 58.259 56.400 -0.051 0.000 0.805 67 E CB -0.040 29.642 29.700 -0.030 0.000 0.744 67 E HN 0.174 nan 8.360 nan 0.000 0.451 68 V N 0.238 120.144 119.914 -0.013 0.000 2.295 68 V HA -0.330 3.789 4.120 -0.001 0.000 0.246 68 V C 2.521 178.640 176.094 0.042 0.000 1.049 68 V CA 1.752 64.062 62.300 0.017 0.000 1.024 68 V CB -0.482 31.358 31.823 0.029 0.000 0.648 68 V HN 0.574 nan 8.190 nan 0.000 0.447 69 C N -0.007 119.320 119.300 0.044 0.000 2.419 69 C HA -0.106 4.353 4.460 -0.001 0.000 0.281 69 C C 2.239 177.303 174.990 0.123 0.000 1.336 69 C CA 0.731 59.819 59.018 0.116 0.000 1.770 69 C CB -1.154 26.649 27.740 0.104 0.000 1.929 69 C HN 0.612 nan 8.230 nan 0.000 0.509 70 E N 0.030 120.177 120.200 -0.089 0.000 2.437 70 E HA 0.036 4.385 4.350 -0.001 0.000 0.189 70 E C 1.337 177.815 176.600 -0.204 0.000 1.054 70 E CA 0.052 56.192 56.400 -0.433 0.000 0.874 70 E CB 0.114 29.369 29.700 -0.742 0.000 1.011 70 E HN 0.512 nan 8.360 nan 0.000 0.474 71 S N 0.412 116.116 115.700 0.007 0.000 2.559 71 S HA 0.175 4.644 4.470 -0.001 0.000 0.226 71 S C 0.623 175.287 174.600 0.108 0.000 1.000 71 S CA -0.309 57.917 58.200 0.044 0.000 0.948 71 S CB 0.376 63.585 63.200 0.015 0.000 0.870 71 S HN 0.158 nan 8.310 nan 0.000 0.497 72 L N 4.239 125.580 121.223 0.196 0.000 2.499 72 L HA 0.180 4.520 4.340 -0.001 0.000 0.273 72 L C -2.061 174.848 176.870 0.066 0.000 1.195 72 L CA -1.274 53.625 54.840 0.099 0.000 0.882 72 L CB -0.209 41.872 42.059 0.036 0.000 1.133 72 L HN 0.008 nan 8.230 nan 0.000 0.483 73 P HA 0.159 nan 4.420 nan 0.000 0.276 73 P C -0.314 176.879 177.300 -0.179 0.000 1.253 73 P CA -0.291 62.762 63.100 -0.080 0.000 0.766 73 P CB 0.941 32.569 31.700 -0.121 0.000 0.845 74 L N 3.391 124.572 121.223 -0.071 0.000 2.476 74 L HA 0.179 4.518 4.340 -0.001 0.000 0.264 74 L C 1.009 177.800 176.870 -0.131 0.000 1.224 74 L CA -0.351 54.435 54.840 -0.091 0.000 0.821 74 L CB -0.054 42.037 42.059 0.053 0.000 1.101 74 L HN 0.263 nan 8.230 nan 0.000 0.488 75 F N 0.784 120.697 119.950 -0.063 0.000 2.384 75 F HA 0.146 4.673 4.527 0.000 0.000 0.338 75 F C 0.863 176.663 175.800 -0.001 0.000 1.103 75 F CA -0.174 57.826 58.000 -0.001 0.000 1.157 75 F CB 0.646 39.660 39.000 0.023 0.000 1.167 75 F HN 0.390 nan 8.300 nan 0.000 0.529 76 E N 1.621 121.980 120.200 0.265 0.000 2.442 76 E HA 0.194 4.543 4.350 -0.001 0.000 0.262 76 E C 0.999 177.673 176.600 0.124 0.000 1.004 76 E CA 1.106 57.597 56.400 0.152 0.000 0.928 76 E CB 0.482 30.265 29.700 0.139 0.000 0.937 76 E HN 0.923 nan 8.360 nan 0.000 0.446 77 G N 2.925 111.762 108.800 0.062 0.000 2.176 77 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.253 77 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.253 77 G C 0.962 175.849 174.900 -0.022 0.000 0.979 77 G CA 0.725 45.837 45.100 0.021 0.000 0.641 77 G HN 0.793 nan 8.290 nan 0.000 0.530 78 A N 0.285 123.095 122.820 -0.016 0.000 1.848 78 A HA 0.048 4.367 4.320 -0.001 0.000 0.217 78 A C 2.401 179.930 177.584 -0.091 0.000 1.220 78 A CA 2.737 54.728 52.037 -0.077 0.000 0.645 78 A CB -0.654 18.329 19.000 -0.028 0.000 0.842 78 A HN 1.407 nan 8.150 nan 0.000 0.451 79 L N -0.208 120.991 121.223 -0.041 0.000 2.127 79 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 79 L C 2.264 179.113 176.870 -0.035 0.000 1.089 79 L CA 2.335 57.154 54.840 -0.034 0.000 0.757 79 L CB -0.639 41.415 42.059 -0.009 0.000 0.899 79 L HN 0.530 nan 8.230 nan 0.000 0.434 80 E N -0.420 119.763 120.200 -0.028 0.000 2.038 80 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 80 E C 2.252 178.835 176.600 -0.028 0.000 1.000 80 E CA 1.857 58.245 56.400 -0.021 0.000 0.803 80 E CB -0.364 29.329 29.700 -0.012 0.000 0.750 80 E HN 0.546 nan 8.360 nan 0.000 0.448 81 L N 0.655 121.850 121.223 -0.046 0.000 2.017 81 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 81 L C 2.535 179.387 176.870 -0.029 0.000 1.073 81 L CA 0.876 55.694 54.840 -0.037 0.000 0.745 81 L CB -0.207 41.831 42.059 -0.034 0.000 0.894 81 L HN 0.043 nan 8.230 nan 0.000 0.432 82 V N -0.792 119.079 119.914 -0.072 0.000 2.287 82 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 82 V C 2.576 178.670 176.094 0.001 0.000 1.053 82 V CA 2.138 64.410 62.300 -0.046 0.000 1.027 82 V CB -0.498 31.280 31.823 -0.075 0.000 0.646 82 V HN 0.423 nan 8.190 nan 0.000 0.447 83 S N -0.036 115.659 115.700 -0.008 0.000 2.368 83 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 83 S C 2.217 176.826 174.600 0.015 0.000 1.030 83 S CA 1.401 59.602 58.200 0.003 0.000 0.999 83 S CB -0.514 62.682 63.200 -0.006 0.000 0.844 83 S HN 0.660 nan 8.310 nan 0.000 0.459 84 A N 1.587 124.411 122.820 0.007 0.000 1.858 84 A HA -0.030 4.290 4.320 -0.001 0.000 0.216 84 A C 2.145 179.747 177.584 0.029 0.000 1.190 84 A CA 1.241 53.285 52.037 0.011 0.000 0.617 84 A CB -0.856 18.139 19.000 -0.008 0.000 0.827 84 A HN 0.437 nan 8.150 nan 0.000 0.443 85 L N -0.578 120.655 121.223 0.016 0.000 2.042 85 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 85 L C 2.596 179.576 176.870 0.183 0.000 1.076 85 L CA 1.773 56.632 54.840 0.032 0.000 0.749 85 L CB -0.445 41.598 42.059 -0.027 0.000 0.893 85 L HN 0.381 nan 8.230 nan 0.000 0.432 86 K N -0.150 120.325 120.400 0.125 0.000 2.147 86 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 86 K C 1.908 178.569 176.600 0.102 0.000 1.049 86 K CA 1.212 57.572 56.287 0.121 0.000 0.936 86 K CB -0.110 32.436 32.500 0.076 0.000 0.722 86 K HN 0.436 nan 8.250 nan 0.000 0.446 87 E N 0.789 121.040 120.200 0.086 0.000 2.150 87 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 87 E C 0.996 177.647 176.600 0.085 0.000 0.985 87 E CA 0.966 57.406 56.400 0.066 0.000 0.814 87 E CB 0.110 29.839 29.700 0.049 0.000 0.752 87 E HN 0.032 nan 8.360 nan 0.000 0.466 88 K N 0.954 121.445 120.400 0.151 0.000 2.551 88 K HA 0.073 4.392 4.320 -0.001 0.000 0.204 88 K C -0.112 176.549 176.600 0.102 0.000 1.033 88 K CA -0.030 56.364 56.287 0.178 0.000 1.187 88 K CB -0.554 32.144 32.500 0.330 0.000 0.900 88 K HN 0.111 nan 8.250 nan 0.000 0.499 89 N N 0.531 119.271 118.700 0.067 0.000 2.740 89 N HA -0.248 4.492 4.740 -0.001 0.000 0.248 89 N C -1.396 174.067 175.510 -0.079 0.000 1.062 89 N CA 0.230 53.272 53.050 -0.014 0.000 0.704 89 N CB -0.656 37.788 38.487 -0.071 0.000 0.968 89 N HN 0.232 nan 8.380 nan 0.000 0.547 90 Y N 0.660 120.974 120.300 0.024 0.000 2.330 90 Y HA 0.341 4.891 4.550 -0.001 0.000 0.336 90 Y C 0.659 176.586 175.900 0.045 0.000 1.036 90 Y CA -0.375 57.743 58.100 0.031 0.000 1.125 90 Y CB 1.168 39.649 38.460 0.035 0.000 1.194 90 Y HN -0.047 nan 8.280 nan 0.000 0.469 91 K N 2.506 123.018 120.400 0.186 0.000 2.285 91 K HA 0.409 4.728 4.320 -0.001 0.000 0.286 91 K C -1.350 175.366 176.600 0.193 0.000 1.072 91 K CA -0.235 56.142 56.287 0.150 0.000 0.913 91 K CB 0.483 33.049 32.500 0.109 0.000 1.067 91 K HN 0.405 nan 8.250 nan 0.000 0.479 92 V N 5.131 125.152 119.914 0.178 0.000 2.406 92 V HA 0.365 4.484 4.120 -0.001 0.000 0.272 92 V C -0.228 175.970 176.094 0.174 0.000 1.043 92 V CA -0.751 61.667 62.300 0.196 0.000 0.915 92 V CB 1.174 33.096 31.823 0.166 0.000 0.988 92 V HN 0.425 nan 8.190 nan 0.000 0.466 93 V N 4.148 124.180 119.914 0.196 0.000 2.876 93 V HA 0.510 4.629 4.120 -0.001 0.000 0.312 93 V C -0.534 175.681 176.094 0.202 0.000 1.085 93 V CA -0.595 61.819 62.300 0.189 0.000 0.945 93 V CB 2.372 34.330 31.823 0.226 0.000 1.017 93 V HN 0.993 nan 8.190 nan 0.000 0.428 94 C N 5.125 124.575 119.300 0.250 0.000 2.408 94 C HA 0.793 5.252 4.460 -0.001 0.000 0.321 94 C C -1.147 174.161 174.990 0.530 0.000 1.245 94 C CA -0.533 58.667 59.018 0.305 0.000 1.523 94 C CB 0.218 28.112 27.740 0.257 0.000 2.178 94 C HN 0.625 nan 8.230 nan 0.000 0.488 95 F N 3.613 123.703 119.950 0.235 0.000 2.469 95 F HA 0.719 5.246 4.527 -0.002 0.000 0.332 95 F C 0.489 176.379 175.800 0.149 0.000 1.103 95 F CA -0.631 57.494 58.000 0.208 0.000 0.979 95 F CB 1.908 41.017 39.000 0.181 0.000 1.137 95 F HN 0.650 nan 8.300 nan 0.000 0.463 96 S N 0.577 116.428 115.700 0.250 0.000 2.566 96 S HA 0.537 5.006 4.470 -0.001 0.000 0.273 96 S C 0.452 175.060 174.600 0.014 0.000 1.157 96 S CA -0.131 58.141 58.200 0.120 0.000 0.938 96 S CB 1.394 64.606 63.200 0.020 0.000 1.087 96 S HN 0.848 nan 8.310 nan 0.000 0.474 97 G N 2.763 111.563 108.800 -0.000 0.000 2.848 97 G HA2 0.348 4.308 3.960 -0.001 0.000 0.208 97 G HA3 0.348 4.308 3.960 -0.001 0.000 0.208 97 G C 0.728 175.538 174.900 -0.149 0.000 1.152 97 G CA 0.329 45.448 45.100 0.031 0.000 0.789 97 G HN 0.914 nan 8.290 nan 0.000 0.531 98 G N -0.041 108.574 108.800 -0.308 0.000 2.783 98 G HA2 0.490 4.449 3.960 -0.001 0.000 0.182 98 G HA3 0.490 4.449 3.960 -0.001 0.000 0.182 98 G C -0.732 173.520 174.900 -1.081 0.000 1.516 98 G CA -0.720 43.891 45.100 -0.815 0.000 1.079 98 G HN 0.067 nan 8.290 nan 0.000 0.573 99 F N -0.284 119.639 119.950 -0.045 0.000 2.520 99 F HA 0.318 4.844 4.527 -0.002 0.000 0.322 99 F C 0.738 176.458 175.800 -0.133 0.000 1.103 99 F CA -1.210 56.742 58.000 -0.080 0.000 0.926 99 F CB 2.008 40.976 39.000 -0.053 0.000 1.154 99 F HN 0.497 nan 8.300 nan 0.000 0.453 100 D N 0.796 121.206 120.400 0.016 0.000 2.263 100 D HA -0.192 4.448 4.640 -0.001 0.000 0.208 100 D C 1.838 178.127 176.300 -0.019 0.000 0.971 100 D CA 0.882 54.845 54.000 -0.061 0.000 0.867 100 D CB -0.349 40.401 40.800 -0.083 0.000 0.929 100 D HN 0.458 nan 8.370 nan 0.000 0.492 101 L N -0.182 121.064 121.223 0.038 0.000 2.189 101 L HA -0.111 4.228 4.340 -0.001 0.000 0.214 101 L C 2.107 179.011 176.870 0.056 0.000 1.097 101 L CA 1.865 56.724 54.840 0.032 0.000 0.764 101 L CB -0.488 41.586 42.059 0.026 0.000 0.900 101 L HN 0.179 nan 8.230 nan 0.000 0.436 102 A N -1.941 120.919 122.820 0.066 0.000 1.938 102 A HA -0.007 4.312 4.320 -0.001 0.000 0.207 102 A C 2.224 179.853 177.584 0.075 0.000 1.292 102 A CA 0.933 53.055 52.037 0.141 0.000 0.700 102 A CB -0.995 18.108 19.000 0.172 0.000 0.947 102 A HN 0.471 nan 8.150 nan 0.000 0.476 103 T N -0.976 113.391 114.554 -0.311 0.000 2.849 103 T HA -0.167 4.183 4.350 -0.001 0.000 0.270 103 T C 1.508 176.156 174.700 -0.088 0.000 1.066 103 T CA 1.656 63.518 62.100 -0.396 0.000 1.130 103 T CB -0.550 68.029 68.868 -0.482 0.000 0.864 103 T HN 0.314 nan 8.240 nan 0.000 0.481 104 N N 0.982 119.649 118.700 -0.056 0.000 2.188 104 N HA -0.053 4.686 4.740 -0.001 0.000 0.184 104 N C 1.635 177.126 175.510 -0.032 0.000 1.018 104 N CA 1.405 54.425 53.050 -0.050 0.000 0.858 104 N CB -0.652 37.806 38.487 -0.047 0.000 0.989 104 N HN 0.727 nan 8.380 nan 0.000 0.426 105 H N -0.297 118.725 119.070 -0.080 0.000 2.293 105 H HA -0.086 4.470 4.556 -0.001 0.000 0.300 105 H C 1.487 176.667 175.328 -0.247 0.000 1.082 105 H CA 1.831 57.769 56.048 -0.184 0.000 1.308 105 H CB -0.390 29.210 29.762 -0.269 0.000 1.375 105 H HN 0.202 nan 8.280 nan 0.000 0.495 106 Y N 0.443 120.756 120.300 0.022 0.000 2.293 106 Y HA -0.124 4.425 4.550 -0.002 0.000 0.291 106 Y C 2.956 178.821 175.900 -0.059 0.000 1.137 106 Y CA 1.371 59.482 58.100 0.017 0.000 1.202 106 Y CB -0.287 38.349 38.460 0.293 0.000 0.990 106 Y HN 0.203 nan 8.280 nan 0.000 0.537 107 R N 0.727 121.247 120.500 0.032 0.000 2.080 107 R HA -0.194 4.146 4.340 -0.001 0.000 0.236 107 R C 1.391 177.615 176.300 -0.126 0.000 1.137 107 R CA 2.277 58.355 56.100 -0.036 0.000 0.943 107 R CB -0.328 29.926 30.300 -0.076 0.000 0.846 107 R HN 0.276 nan 8.270 nan 0.000 0.431 108 D N 0.698 120.974 120.400 -0.207 0.000 2.144 108 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 108 D C 1.939 178.075 176.300 -0.273 0.000 0.978 108 D CA 0.748 54.567 54.000 -0.302 0.000 0.833 108 D CB -0.248 40.388 40.800 -0.273 0.000 0.961 108 D HN 0.198 nan 8.370 nan 0.000 0.470 109 L N 0.410 121.463 121.223 -0.284 0.000 1.994 109 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 109 L C 1.672 178.534 176.870 -0.012 0.000 1.071 109 L CA 1.544 56.263 54.840 -0.202 0.000 0.745 109 L CB -0.400 41.441 42.059 -0.364 0.000 0.892 109 L HN -0.074 nan 8.230 nan 0.000 0.431 110 L N -0.752 120.472 121.223 0.002 0.000 2.612 110 L HA 0.112 4.451 4.340 -0.001 0.000 0.230 110 L C 0.318 177.255 176.870 0.112 0.000 1.140 110 L CA 0.337 55.206 54.840 0.048 0.000 0.896 110 L CB -1.417 40.653 42.059 0.020 0.000 1.065 110 L HN 0.363 nan 8.230 nan 0.000 0.447 111 H N -1.537 117.505 119.070 -0.047 0.000 2.626 111 H HA -0.183 4.372 4.556 -0.002 0.000 0.317 111 H C 0.134 175.453 175.328 -0.015 0.000 1.140 111 H CA -0.083 55.945 56.048 -0.033 0.000 1.134 111 H CB -1.149 28.597 29.762 -0.026 0.000 1.486 111 H HN 0.009 nan 8.280 nan 0.000 0.417 112 L N 0.625 121.862 121.223 0.023 0.000 2.467 112 L HA 0.014 4.353 4.340 -0.001 0.000 0.270 112 L C 1.732 178.616 176.870 0.023 0.000 1.205 112 L CA 0.439 55.299 54.840 0.035 0.000 0.828 112 L CB 0.552 42.627 42.059 0.028 0.000 1.101 112 L HN 0.312 nan 8.230 nan 0.000 0.479 113 D N 1.178 121.611 120.400 0.055 0.000 2.219 113 D HA 0.082 4.721 4.640 -0.001 0.000 0.205 113 D C 0.343 176.653 176.300 0.015 0.000 0.970 113 D CA 1.254 55.284 54.000 0.050 0.000 0.851 113 D CB 0.369 41.221 40.800 0.086 0.000 0.943 113 D HN 0.544 nan 8.370 nan 0.000 0.488 114 A N -0.728 122.094 122.820 0.003 0.000 2.566 114 A HA 0.703 5.023 4.320 -0.001 0.000 0.290 114 A C -1.795 175.710 177.584 -0.131 0.000 1.071 114 A CA -0.100 51.867 52.037 -0.117 0.000 0.658 114 A CB 1.363 20.295 19.000 -0.113 0.000 1.285 114 A HN 0.099 nan 8.150 nan 0.000 0.427 115 A N -0.058 122.544 122.820 -0.364 0.000 2.491 115 A HA 0.715 5.034 4.320 -0.001 0.000 0.293 115 A C -1.819 175.506 177.584 -0.432 0.000 1.047 115 A CA -0.323 51.595 52.037 -0.198 0.000 0.735 115 A CB 0.575 19.505 19.000 -0.116 0.000 1.281 115 A HN 1.174 nan 8.150 nan 0.000 0.398 116 F N 1.633 121.680 119.950 0.162 0.000 2.449 116 F HA 0.751 5.277 4.527 -0.001 0.000 0.342 116 F C 0.777 176.545 175.800 -0.054 0.000 1.127 116 F CA 0.055 58.095 58.000 0.067 0.000 0.975 116 F CB 2.443 41.483 39.000 0.065 0.000 1.146 116 F HN 0.544 nan 8.300 nan 0.000 0.444 117 S N 1.509 117.160 115.700 -0.080 0.000 2.911 117 S HA 0.516 4.985 4.470 -0.001 0.000 0.319 117 S C -0.864 173.594 174.600 -0.237 0.000 1.154 117 S CA -0.886 57.229 58.200 -0.142 0.000 0.857 117 S CB 1.557 64.654 63.200 -0.171 0.000 1.279 117 S HN 0.490 nan 8.310 nan 0.000 0.593 118 N N 0.643 119.261 118.700 -0.137 0.000 2.502 118 N HA 0.565 5.304 4.740 -0.001 0.000 0.280 118 N C -1.150 174.400 175.510 0.067 0.000 1.223 118 N CA -0.142 52.888 53.050 -0.033 0.000 0.966 118 N CB 1.366 39.875 38.487 0.037 0.000 1.203 118 N HN 0.444 nan 8.380 nan 0.000 0.565 119 T N 0.792 115.409 114.554 0.105 0.000 2.841 119 T HA 0.451 4.800 4.350 -0.001 0.000 0.283 119 T C 0.017 174.750 174.700 0.054 0.000 1.000 119 T CA -0.569 61.581 62.100 0.083 0.000 0.977 119 T CB 1.026 69.908 68.868 0.023 0.000 0.979 119 T HN 0.152 nan 8.240 nan 0.000 0.446 120 L N 3.759 124.962 121.223 -0.034 0.000 2.260 120 L HA 0.465 4.805 4.340 -0.001 0.000 0.289 120 L C 0.279 177.081 176.870 -0.114 0.000 1.057 120 L CA -0.716 54.020 54.840 -0.175 0.000 0.811 120 L CB 0.360 42.225 42.059 -0.324 0.000 1.184 120 L HN 0.502 nan 8.230 nan 0.000 0.429 121 I N 3.668 124.180 120.570 -0.097 0.000 2.692 121 I HA 0.113 4.282 4.170 -0.001 0.000 0.284 121 I C -0.034 176.031 176.117 -0.087 0.000 1.159 121 I CA -0.160 61.098 61.300 -0.070 0.000 1.423 121 I CB 1.019 38.987 38.000 -0.052 0.000 1.380 121 I HN 0.252 nan 8.210 nan 0.000 0.580 122 V N 5.244 125.117 119.914 -0.068 0.000 2.495 122 V HA 0.383 4.502 4.120 -0.001 0.000 0.298 122 V C -0.414 175.649 176.094 -0.053 0.000 1.031 122 V CA -0.577 61.680 62.300 -0.072 0.000 0.871 122 V CB 1.795 33.577 31.823 -0.070 0.000 0.988 122 V HN 0.680 nan 8.190 nan 0.000 0.432 123 E N 3.399 123.567 120.200 -0.054 0.000 2.218 123 E HA 0.447 4.797 4.350 -0.001 0.000 0.263 123 E C -0.174 176.405 176.600 -0.034 0.000 0.879 123 E CA -0.396 55.982 56.400 -0.037 0.000 0.762 123 E CB 0.826 30.506 29.700 -0.033 0.000 1.166 123 E HN 0.624 nan 8.360 nan 0.000 0.415 124 N N 4.844 123.528 118.700 -0.026 0.000 2.714 124 N HA -0.241 4.498 4.740 -0.001 0.000 0.252 124 N C -0.742 174.752 175.510 -0.027 0.000 1.014 124 N CA 1.274 54.312 53.050 -0.021 0.000 0.735 124 N CB -0.599 37.880 38.487 -0.014 0.000 0.924 124 N HN 0.879 nan 8.380 nan 0.000 0.540 125 D N -2.670 117.709 120.400 -0.035 0.000 3.059 125 D HA -0.219 4.420 4.640 -0.001 0.000 0.220 125 D C -0.022 176.241 176.300 -0.062 0.000 1.169 125 D CA 1.611 55.585 54.000 -0.043 0.000 0.902 125 D CB -0.850 39.932 40.800 -0.031 0.000 1.116 125 D HN 0.719 nan 8.370 nan 0.000 0.417 126 A N -0.297 122.479 122.820 -0.073 0.000 2.498 126 A HA 0.618 4.937 4.320 -0.001 0.000 0.298 126 A C -0.390 177.113 177.584 -0.134 0.000 1.075 126 A CA -0.617 51.354 52.037 -0.110 0.000 0.714 126 A CB 1.286 20.238 19.000 -0.079 0.000 1.299 126 A HN 0.034 nan 8.150 nan 0.000 0.407 127 L N 2.007 123.107 121.223 -0.204 0.000 2.540 127 L HA 0.050 4.389 4.340 -0.001 0.000 0.276 127 L C 1.860 178.637 176.870 -0.155 0.000 1.212 127 L CA 0.353 55.066 54.840 -0.211 0.000 0.893 127 L CB -0.295 41.579 42.059 -0.309 0.000 1.138 127 L HN 0.898 nan 8.230 nan 0.000 0.491 128 N N 2.082 120.706 118.700 -0.126 0.000 2.331 128 N HA -0.088 4.652 4.740 -0.001 0.000 0.180 128 N C 1.271 176.731 175.510 -0.082 0.000 1.019 128 N CA 1.110 54.108 53.050 -0.087 0.000 0.881 128 N CB 0.438 38.880 38.487 -0.074 0.000 0.972 128 N HN 0.849 nan 8.380 nan 0.000 0.435 129 G N -0.377 108.355 108.800 -0.114 0.000 2.195 129 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.224 129 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.224 129 G C -0.394 174.447 174.900 -0.098 0.000 0.990 129 G CA 0.123 45.164 45.100 -0.098 0.000 0.639 129 G HN 0.239 nan 8.290 nan 0.000 0.514 130 L N 0.167 121.332 121.223 -0.097 0.000 2.334 130 L HA 0.955 5.294 4.340 -0.001 0.000 0.270 130 L C 0.274 177.087 176.870 -0.095 0.000 1.018 130 L CA -1.243 53.547 54.840 -0.083 0.000 0.811 130 L CB 1.766 43.792 42.059 -0.056 0.000 1.271 130 L HN 0.422 nan 8.230 nan 0.000 0.443 131 V N 0.632 120.504 119.914 -0.070 0.000 3.012 131 V HA 0.844 4.963 4.120 -0.001 0.000 0.307 131 V C -0.876 175.213 176.094 -0.008 0.000 1.166 131 V CA 0.044 62.324 62.300 -0.033 0.000 0.974 131 V CB 2.448 34.279 31.823 0.013 0.000 1.040 131 V HN 0.919 nan 8.190 nan 0.000 0.428 132 T N 2.825 117.397 114.554 0.029 0.000 2.762 132 T HA 0.925 5.274 4.350 -0.001 0.000 0.301 132 T C -0.316 174.431 174.700 0.079 0.000 1.299 132 T CA 0.567 62.695 62.100 0.046 0.000 1.005 132 T CB 1.349 70.248 68.868 0.051 0.000 1.377 132 T HN 2.395 nan 8.240 nan 0.000 0.504 133 G N 0.393 109.264 108.800 0.120 0.000 2.320 133 G HA2 0.173 4.132 3.960 -0.001 0.000 0.274 133 G HA3 0.173 4.132 3.960 -0.001 0.000 0.274 133 G C -0.855 174.213 174.900 0.280 0.000 1.324 133 G CA -0.538 44.683 45.100 0.201 0.000 0.957 133 G HN 1.052 nan 8.290 nan 0.000 0.481 138 S N -1.056 114.848 115.700 0.340 0.000 2.547 138 S HA -0.094 4.375 4.470 -0.001 0.000 0.235 138 S C 0.775 175.196 174.600 -0.298 0.000 0.980 138 S CA 1.147 59.254 58.200 -0.156 0.000 0.941 138 S CB -0.488 62.578 63.200 -0.223 0.000 0.763 138 S HN 0.671 nan 8.310 nan 0.000 0.532 139 H N 0.438 119.591 119.070 0.139 0.000 2.652 139 H HA 0.408 4.963 4.556 -0.001 0.000 0.274 139 H C 1.504 176.893 175.328 0.103 0.000 1.021 139 H CA 0.174 56.275 56.048 0.088 0.000 1.187 139 H CB 0.308 30.108 29.762 0.063 0.000 1.505 139 H HN 0.366 nan 8.280 nan 0.000 0.530 140 S N 1.045 116.864 115.700 0.198 0.000 2.353 140 S HA -0.150 4.319 4.470 -0.001 0.000 0.222 140 S C 2.048 176.678 174.600 0.050 0.000 1.035 140 S CA 1.210 59.500 58.200 0.149 0.000 1.025 140 S CB 0.116 63.424 63.200 0.179 0.000 0.902 140 S HN 0.447 nan 8.310 nan 0.000 0.440 141 K N 0.695 121.127 120.400 0.053 0.000 2.074 141 K HA -0.105 4.214 4.320 -0.001 0.000 0.209 141 K C 2.379 179.132 176.600 0.255 0.000 1.048 141 K CA 1.277 57.636 56.287 0.121 0.000 0.926 141 K CB -0.634 32.026 32.500 0.266 0.000 0.713 141 K HN 0.442 nan 8.250 nan 0.000 0.444 142 G N 1.565 110.508 108.800 0.238 0.000 2.433 142 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 142 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 142 G C 0.482 175.560 174.900 0.297 0.000 1.186 142 G CA 0.437 45.738 45.100 0.335 0.000 0.779 142 G HN 0.308 nan 8.290 nan 0.000 0.543 146 L N 0.305 121.548 121.223 0.034 0.000 1.989 146 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 146 L C 2.456 179.298 176.870 -0.046 0.000 1.071 146 L CA 2.379 57.170 54.840 -0.083 0.000 0.749 146 L CB -1.026 40.935 42.059 -0.163 0.000 0.890 146 L HN 0.192 nan 8.230 nan 0.000 0.431 147 V N -0.908 118.978 119.914 -0.047 0.000 2.332 147 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 147 V C 2.469 178.543 176.094 -0.033 0.000 1.055 147 V CA 1.367 63.629 62.300 -0.063 0.000 1.038 147 V CB -0.494 31.257 31.823 -0.119 0.000 0.651 147 V HN 0.281 nan 8.190 nan 0.000 0.450 148 L N -0.422 120.804 121.223 0.004 0.000 1.994 148 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 148 L C 2.595 179.496 176.870 0.050 0.000 1.071 148 L CA 1.912 56.788 54.840 0.060 0.000 0.745 148 L CB -0.926 41.231 42.059 0.162 0.000 0.892 148 L HN 0.365 nan 8.230 nan 0.000 0.431 149 Q N -1.300 118.524 119.800 0.040 0.000 2.077 149 Q HA -0.289 4.051 4.340 -0.001 0.000 0.206 149 Q C 2.327 178.328 176.000 0.003 0.000 0.989 149 Q CA 1.854 57.669 55.803 0.019 0.000 0.853 149 Q CB -0.274 28.467 28.738 0.004 0.000 0.907 149 Q HN 0.258 nan 8.270 nan 0.000 0.418 150 R N 0.974 121.468 120.500 -0.010 0.000 2.075 150 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 150 R C 1.976 178.274 176.300 -0.004 0.000 1.126 150 R CA 1.096 57.187 56.100 -0.015 0.000 0.963 150 R CB -0.731 29.553 30.300 -0.026 0.000 0.858 150 R HN 0.277 nan 8.270 nan 0.000 0.435 151 L N 0.133 121.358 121.223 0.004 0.000 2.046 151 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 151 L C 1.764 178.648 176.870 0.024 0.000 1.077 151 L CA 1.831 56.680 54.840 0.015 0.000 0.747 151 L CB -0.306 41.769 42.059 0.026 0.000 0.896 151 L HN 0.320 nan 8.230 nan 0.000 0.432 152 L N -0.874 120.367 121.223 0.030 0.000 2.529 152 L HA 0.104 4.443 4.340 -0.001 0.000 0.223 152 L C 0.744 177.621 176.870 0.011 0.000 1.113 152 L CA 0.555 55.412 54.840 0.029 0.000 0.861 152 L CB -0.434 41.651 42.059 0.042 0.000 1.012 152 L HN 0.501 nan 8.230 nan 0.000 0.461 153 N N 0.858 119.561 118.700 0.005 0.000 2.780 153 N HA -0.204 4.535 4.740 -0.001 0.000 0.247 153 N C -0.685 174.818 175.510 -0.011 0.000 1.076 153 N CA 0.326 53.373 53.050 -0.005 0.000 0.688 153 N CB -1.263 37.220 38.487 -0.007 0.000 0.957 153 N HN 0.325 nan 8.380 nan 0.000 0.551 154 I N 0.725 121.291 120.570 -0.007 0.000 2.377 154 I HA 0.291 4.461 4.170 -0.001 0.000 0.293 154 I C 0.915 177.024 176.117 -0.014 0.000 0.987 154 I CA -0.738 60.553 61.300 -0.015 0.000 1.185 154 I CB 1.635 39.630 38.000 -0.009 0.000 1.341 154 I HN 0.380 nan 8.210 nan 0.000 0.455 155 S N 5.125 120.810 115.700 -0.026 0.000 2.624 155 S HA 0.189 4.658 4.470 -0.001 0.000 0.263 155 S C 1.009 175.603 174.600 -0.010 0.000 1.287 155 S CA -0.531 57.655 58.200 -0.023 0.000 0.990 155 S CB 1.436 64.612 63.200 -0.039 0.000 0.950 155 S HN 0.771 nan 8.310 nan 0.000 0.561 156 K N 0.405 120.808 120.400 0.005 0.000 2.097 156 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 156 K C 1.856 178.474 176.600 0.030 0.000 1.049 156 K CA 1.739 58.051 56.287 0.041 0.000 0.933 156 K CB -0.973 31.569 32.500 0.069 0.000 0.717 156 K HN 0.765 nan 8.250 nan 0.000 0.442 157 T N 1.574 116.098 114.554 -0.049 0.000 2.737 157 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 157 T C 1.242 175.837 174.700 -0.176 0.000 1.040 157 T CA 1.453 63.417 62.100 -0.226 0.000 1.142 157 T CB -0.200 68.500 68.868 -0.279 0.000 0.861 157 T HN 0.313 nan 8.240 nan 0.000 0.456 158 N N 0.981 119.634 118.700 -0.078 0.000 2.314 158 N HA 0.062 4.801 4.740 -0.001 0.000 0.200 158 N C -0.188 175.342 175.510 0.033 0.000 1.135 158 N CA 0.231 53.253 53.050 -0.047 0.000 0.835 158 N CB 0.424 38.854 38.487 -0.095 0.000 0.989 158 N HN 0.313 nan 8.380 nan 0.000 0.478 159 T N 1.306 115.901 114.554 0.068 0.000 2.799 159 T HA 0.403 4.753 4.350 -0.001 0.000 0.286 159 T C -0.085 174.666 174.700 0.086 0.000 0.973 159 T CA -0.363 61.788 62.100 0.085 0.000 1.035 159 T CB 1.747 70.651 68.868 0.060 0.000 0.932 159 T HN 0.039 nan 8.240 nan 0.000 0.469 160 L N 4.619 125.878 121.223 0.060 0.000 2.325 160 L HA 0.754 5.093 4.340 -0.001 0.000 0.281 160 L C -1.212 175.543 176.870 -0.191 0.000 1.004 160 L CA -0.647 54.150 54.840 -0.072 0.000 0.823 160 L CB 1.037 43.024 42.059 -0.120 0.000 1.236 160 L HN 0.380 nan 8.230 nan 0.000 0.415 161 V N 5.330 125.111 119.914 -0.221 0.000 2.628 161 V HA 0.565 4.684 4.120 -0.001 0.000 0.306 161 V C -0.570 175.399 176.094 -0.208 0.000 1.045 161 V CA -0.554 61.620 62.300 -0.211 0.000 0.905 161 V CB 2.162 33.941 31.823 -0.074 0.000 0.997 161 V HN 0.504 nan 8.190 nan 0.000 0.436 162 V N 3.393 123.155 119.914 -0.254 0.000 2.482 162 V HA 0.917 5.036 4.120 -0.001 0.000 0.295 162 V C 0.327 176.419 176.094 -0.002 0.000 1.026 162 V CA -0.050 62.142 62.300 -0.180 0.000 0.856 162 V CB 1.396 32.910 31.823 -0.514 0.000 1.001 162 V HN 1.047 nan 8.190 nan 0.000 0.424 163 G N 2.751 111.625 108.800 0.123 0.000 2.708 163 G HA2 0.652 4.611 3.960 -0.001 0.000 0.289 163 G HA3 0.652 4.611 3.960 -0.001 0.000 0.289 163 G C -0.559 174.367 174.900 0.043 0.000 1.416 163 G CA 0.129 45.267 45.100 0.063 0.000 0.829 163 G HN 0.749 nan 8.290 nan 0.000 0.480 164 D N -2.299 118.101 120.400 -0.000 0.000 2.486 164 D HA 0.327 4.966 4.640 -0.001 0.000 0.243 164 D C 0.950 177.209 176.300 -0.070 0.000 1.146 164 D CA 0.598 54.591 54.000 -0.011 0.000 0.821 164 D CB 0.775 41.602 40.800 0.046 0.000 1.201 164 D HN 0.754 nan 8.370 nan 0.000 0.525 165 G N -0.552 108.184 108.800 -0.106 0.000 2.644 165 G HA2 0.524 4.483 3.960 -0.001 0.000 0.307 165 G HA3 0.524 4.483 3.960 -0.001 0.000 0.307 165 G C 0.721 175.499 174.900 -0.203 0.000 1.250 165 G CA -0.507 44.517 45.100 -0.127 0.000 0.996 165 G HN 0.154 nan 8.290 nan 0.000 0.489 166 A N 0.240 122.952 122.820 -0.180 0.000 1.969 166 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 166 A C 2.096 179.531 177.584 -0.248 0.000 1.169 166 A CA 1.822 53.733 52.037 -0.211 0.000 0.635 166 A CB -0.579 18.333 19.000 -0.146 0.000 0.810 166 A HN 0.703 nan 8.150 nan 0.000 0.445 167 N N 0.527 119.078 118.700 -0.249 0.000 2.430 167 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 167 N C 0.136 175.506 175.510 -0.234 0.000 1.032 167 N CA 1.388 54.258 53.050 -0.300 0.000 0.893 167 N CB -0.538 37.706 38.487 -0.404 0.000 0.957 167 N HN 0.438 nan 8.380 nan 0.000 0.442 168 D N 0.569 120.828 120.400 -0.236 0.000 2.340 168 D HA 0.103 4.742 4.640 -0.001 0.000 0.220 168 D C 1.926 178.054 176.300 -0.287 0.000 1.039 168 D CA -0.055 53.817 54.000 -0.213 0.000 0.866 168 D CB 0.217 40.866 40.800 -0.252 0.000 0.913 168 D HN 0.312 nan 8.370 nan 0.000 0.523 169 L N 1.097 122.117 121.223 -0.338 0.000 2.131 169 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 169 L C 1.669 178.480 176.870 -0.097 0.000 1.092 169 L CA 0.376 55.028 54.840 -0.313 0.000 0.759 169 L CB -0.469 41.376 42.059 -0.357 0.000 0.903 169 L HN -0.007 nan 8.230 nan 0.000 0.435 173 K N 0.166 120.568 120.400 0.004 0.000 2.519 173 K HA -0.072 4.248 4.320 -0.001 0.000 0.196 173 K C -0.132 176.324 176.600 -0.240 0.000 1.041 173 K CA 1.422 57.605 56.287 -0.173 0.000 0.954 173 K CB -0.375 31.929 32.500 -0.326 0.000 0.774 173 K HN 0.517 nan 8.250 nan 0.000 0.480 174 H N -1.177 117.949 119.070 0.092 0.000 2.665 174 H HA 0.351 4.906 4.556 -0.001 0.000 0.248 174 H C -0.561 174.795 175.328 0.046 0.000 1.175 174 H CA -0.626 55.462 56.048 0.068 0.000 0.952 174 H CB 1.070 30.879 29.762 0.078 0.000 1.883 174 H HN 0.066 nan 8.280 nan 0.000 0.623 175 A N -0.293 122.581 122.820 0.089 0.000 2.413 175 A HA 0.333 4.652 4.320 -0.001 0.000 0.307 175 A C -0.165 177.432 177.584 0.022 0.000 1.087 175 A CA -0.611 51.444 52.037 0.030 0.000 0.750 175 A CB 1.263 20.220 19.000 -0.072 0.000 1.296 175 A HN 0.429 nan 8.150 nan 0.000 0.423 176 H N 1.774 120.814 119.070 -0.049 0.000 2.306 176 H HA 0.300 4.855 4.556 -0.001 0.000 0.307 176 H C 0.101 175.386 175.328 -0.072 0.000 1.061 176 H CA 1.427 57.451 56.048 -0.040 0.000 1.359 176 H CB 0.056 29.811 29.762 -0.011 0.000 1.407 176 H HN 0.477 nan 8.280 nan 0.000 0.517 177 I N 2.806 123.322 120.570 -0.091 0.000 2.287 177 I HA 0.150 4.320 4.170 -0.001 0.000 0.290 177 I C -0.500 175.456 176.117 -0.269 0.000 1.069 177 I CA -0.182 61.010 61.300 -0.179 0.000 1.237 177 I CB 0.814 38.746 38.000 -0.113 0.000 1.418 177 I HN 0.178 nan 8.210 nan 0.000 0.481 178 K N 7.305 127.479 120.400 -0.376 0.000 2.281 178 K HA 0.530 4.849 4.320 -0.001 0.000 0.272 178 K C -0.882 175.503 176.600 -0.358 0.000 1.048 178 K CA -0.655 55.171 56.287 -0.769 0.000 0.898 178 K CB 1.657 33.296 32.500 -1.434 0.000 1.128 178 K HN 0.373 nan 8.250 nan 0.000 0.460 179 I N 2.475 122.960 120.570 -0.142 0.000 2.362 179 I HA 0.256 4.425 4.170 -0.001 0.000 0.289 179 I C 0.178 176.466 176.117 0.285 0.000 0.994 179 I CA -1.080 60.263 61.300 0.071 0.000 1.158 179 I CB 1.133 39.098 38.000 -0.057 0.000 1.315 179 I HN 0.604 nan 8.210 nan 0.000 0.451 180 A N 6.970 129.965 122.820 0.292 0.000 2.478 180 A HA 0.388 4.708 4.320 -0.001 0.000 0.327 180 A C -0.613 177.068 177.584 0.162 0.000 1.431 180 A CA -0.392 51.782 52.037 0.228 0.000 1.014 180 A CB -0.345 18.765 19.000 0.183 0.000 1.143 180 A HN 0.474 nan 8.150 nan 0.000 0.532 181 F N 3.992 123.927 119.950 -0.025 0.000 2.434 181 F HA 0.189 4.715 4.527 -0.002 0.000 0.358 181 F C 0.644 176.377 175.800 -0.112 0.000 1.136 181 F CA -0.592 57.349 58.000 -0.098 0.000 1.157 181 F CB -0.114 38.787 39.000 -0.165 0.000 1.167 181 F HN 0.706 nan 8.300 nan 0.000 0.539 182 N N 3.716 122.124 118.700 -0.487 0.000 2.699 182 N HA -0.244 4.495 4.740 -0.001 0.000 0.256 182 N C -0.240 175.158 175.510 -0.187 0.000 0.993 182 N CA 0.829 53.639 53.050 -0.400 0.000 0.759 182 N CB -0.762 37.354 38.487 -0.618 0.000 0.906 182 N HN 0.602 nan 8.380 nan 0.000 0.541 183 A N 0.240 122.999 122.820 -0.102 0.000 2.247 183 A HA 0.597 4.917 4.320 -0.001 0.000 0.313 183 A C 0.583 178.136 177.584 -0.052 0.000 1.109 183 A CA -0.373 51.628 52.037 -0.060 0.000 0.890 183 A CB 0.803 19.775 19.000 -0.046 0.000 1.239 183 A HN 0.176 nan 8.150 nan 0.000 0.506 184 K N 0.355 120.724 120.400 -0.052 0.000 2.185 184 K HA 0.224 4.543 4.320 -0.001 0.000 0.271 184 K C 1.030 177.611 176.600 -0.033 0.000 1.013 184 K CA -0.299 55.963 56.287 -0.040 0.000 0.943 184 K CB 0.567 33.040 32.500 -0.046 0.000 0.998 184 K HN 0.614 nan 8.250 nan 0.000 0.468 185 E N 1.006 121.196 120.200 -0.017 0.000 2.114 185 E HA -0.202 4.147 4.350 -0.001 0.000 0.199 185 E C 1.631 178.238 176.600 0.013 0.000 1.008 185 E CA 1.437 57.837 56.400 -0.001 0.000 0.810 185 E CB -0.116 29.585 29.700 0.002 0.000 0.739 185 E HN 0.425 nan 8.360 nan 0.000 0.456 186 V N 1.601 121.515 119.914 -0.000 0.000 2.380 186 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 186 V C 2.487 178.584 176.094 0.005 0.000 1.063 186 V CA 1.452 63.760 62.300 0.014 0.000 1.055 186 V CB -0.521 31.287 31.823 -0.025 0.000 0.657 186 V HN 0.277 nan 8.190 nan 0.000 0.455 187 L N -0.364 120.810 121.223 -0.082 0.000 2.162 187 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 187 L C 2.501 179.374 176.870 0.004 0.000 1.086 187 L CA 1.677 56.400 54.840 -0.195 0.000 0.778 187 L CB -0.467 41.405 42.059 -0.313 0.000 0.928 187 L HN 0.319 nan 8.230 nan 0.000 0.446 188 K N -0.398 120.025 120.400 0.040 0.000 2.160 188 K HA -0.277 4.043 4.320 -0.001 0.000 0.206 188 K C 1.990 178.667 176.600 0.129 0.000 1.047 188 K CA 1.539 57.879 56.287 0.089 0.000 0.930 188 K CB 0.060 32.585 32.500 0.041 0.000 0.720 188 K HN 0.202 nan 8.250 nan 0.000 0.450 189 Q N -0.156 119.729 119.800 0.142 0.000 2.096 189 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 189 Q C 1.001 177.071 176.000 0.116 0.000 0.982 189 Q CA 1.732 57.603 55.803 0.114 0.000 0.850 189 Q CB 0.028 28.829 28.738 0.105 0.000 0.901 189 Q HN 0.447 nan 8.270 nan 0.000 0.422 190 H N -1.245 117.901 119.070 0.128 0.000 2.526 190 H HA 0.481 5.037 4.556 -0.001 0.000 0.274 190 H C -0.079 175.415 175.328 0.277 0.000 0.999 190 H CA 0.227 56.393 56.048 0.197 0.000 1.157 190 H CB -0.129 29.800 29.762 0.278 0.000 1.407 190 H HN 0.231 nan 8.280 nan 0.000 0.568 191 A N 0.024 123.091 122.820 0.411 0.000 2.346 191 A HA 0.288 4.607 4.320 -0.001 0.000 0.255 191 A C 1.027 178.643 177.584 0.053 0.000 1.113 191 A CA 0.418 52.639 52.037 0.307 0.000 0.798 191 A CB 0.354 19.530 19.000 0.294 0.000 1.073 191 A HN 0.368 nan 8.150 nan 0.000 0.502 192 T N -0.596 113.953 114.554 -0.007 0.000 2.954 192 T HA 0.262 4.612 4.350 -0.001 0.000 0.252 192 T C -0.481 174.053 174.700 -0.277 0.000 0.983 192 T CA 0.706 62.739 62.100 -0.111 0.000 0.941 192 T CB -0.066 68.777 68.868 -0.042 0.000 1.141 192 T HN 0.754 nan 8.240 nan 0.000 0.500 193 H N -0.750 118.298 119.070 -0.036 0.000 3.038 193 H HA 0.594 5.149 4.556 -0.001 0.000 0.362 193 H C -1.304 174.038 175.328 0.024 0.000 1.167 193 H CA -0.969 55.071 56.048 -0.014 0.000 1.197 193 H CB 0.919 30.663 29.762 -0.030 0.000 1.840 193 H HN 0.113 nan 8.280 nan 0.000 0.540 194 C N 3.133 122.513 119.300 0.133 0.000 2.456 194 C HA 0.599 5.058 4.460 -0.001 0.000 0.325 194 C C -0.469 174.568 174.990 0.078 0.000 1.217 194 C CA -0.691 58.383 59.018 0.093 0.000 1.687 194 C CB 0.697 28.465 27.740 0.047 0.000 2.270 194 C HN 0.608 nan 8.230 nan 0.000 0.499 195 I N 3.444 124.049 120.570 0.059 0.000 2.448 195 I HA 0.239 4.408 4.170 -0.001 0.000 0.281 195 I C -0.200 175.848 176.117 -0.114 0.000 1.027 195 I CA -0.064 61.258 61.300 0.037 0.000 1.111 195 I CB 1.024 39.143 38.000 0.200 0.000 1.236 195 I HN 0.719 nan 8.210 nan 0.000 0.452 196 N N 3.950 122.595 118.700 -0.092 0.000 2.327 196 N HA 0.130 4.869 4.740 -0.001 0.000 0.231 196 N C -0.160 175.266 175.510 -0.139 0.000 1.130 196 N CA -0.072 52.898 53.050 -0.134 0.000 0.845 196 N CB 0.304 38.748 38.487 -0.072 0.000 1.073 196 N HN 0.434 nan 8.380 nan 0.000 0.496 197 E N 0.616 120.718 120.200 -0.162 0.000 2.246 197 E HA 0.276 4.625 4.350 -0.001 0.000 0.266 197 E C -2.381 174.140 176.600 -0.131 0.000 0.880 197 E CA -2.490 53.855 56.400 -0.092 0.000 0.762 197 E CB 1.751 31.451 29.700 -0.000 0.000 1.180 197 E HN -0.081 nan 8.360 nan 0.000 0.416 198 P HA -0.004 nan 4.420 nan 0.000 0.290 198 P C -0.757 176.759 177.300 0.360 0.000 1.584 198 P CA 0.421 63.600 63.100 0.132 0.000 0.813 198 P CB 0.076 31.921 31.700 0.242 0.000 1.775 199 D N 0.392 120.993 120.400 0.335 0.000 2.549 199 D HA 0.186 4.825 4.640 -0.001 0.000 0.251 199 D C 1.027 177.486 176.300 0.265 0.000 1.153 199 D CA -0.618 53.547 54.000 0.276 0.000 0.861 199 D CB 1.528 42.422 40.800 0.157 0.000 1.207 199 D HN -0.054 nan 8.370 nan 0.000 0.543 200 L N 2.392 123.657 121.223 0.070 0.000 2.395 200 L HA 0.050 4.390 4.340 -0.001 0.000 0.218 200 L C 2.220 179.043 176.870 -0.078 0.000 1.130 200 L CA 0.477 55.199 54.840 -0.197 0.000 0.826 200 L CB 0.078 41.947 42.059 -0.317 0.000 0.941 200 L HN 0.422 nan 8.230 nan 0.000 0.451 201 A N -0.601 122.216 122.820 -0.005 0.000 2.168 201 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 201 A C 1.895 179.483 177.584 0.006 0.000 1.152 201 A CA 0.622 52.657 52.037 -0.003 0.000 0.716 201 A CB -0.251 18.756 19.000 0.012 0.000 0.794 201 A HN 0.263 nan 8.150 nan 0.000 0.465 202 L N -0.698 120.544 121.223 0.030 0.000 2.549 202 L HA -0.006 4.333 4.340 -0.001 0.000 0.229 202 L C 1.541 178.418 176.870 0.012 0.000 1.158 202 L CA 1.051 55.914 54.840 0.040 0.000 0.842 202 L CB -0.560 41.550 42.059 0.085 0.000 0.952 202 L HN 0.348 nan 8.230 nan 0.000 0.452 203 I N -1.701 118.856 120.570 -0.022 0.000 3.226 203 I HA -0.107 4.063 4.170 -0.001 0.000 0.277 203 I C 2.084 178.153 176.117 -0.081 0.000 1.243 203 I CA 0.521 61.780 61.300 -0.069 0.000 1.459 203 I CB -0.431 37.507 38.000 -0.103 0.000 1.093 203 I HN 0.096 nan 8.210 nan 0.000 0.453 204 K N 0.901 121.270 120.400 -0.050 0.000 2.089 204 K HA -0.181 4.138 4.320 -0.001 0.000 0.210 204 K C -0.461 176.116 176.600 -0.039 0.000 1.048 204 K CA 1.630 57.891 56.287 -0.044 0.000 0.926 204 K CB -1.468 31.019 32.500 -0.021 0.000 0.714 204 K HN 0.311 nan 8.250 nan 0.000 0.448 205 P HA -0.080 nan 4.420 nan 0.000 0.230 205 P C 0.641 177.922 177.300 -0.031 0.000 1.158 205 P CA 0.857 63.948 63.100 -0.016 0.000 0.769 205 P CB 0.177 31.877 31.700 -0.000 0.000 0.807 206 L N -2.115 119.060 121.223 -0.080 0.000 2.513 206 L HA 0.144 4.484 4.340 -0.001 0.000 0.222 206 L C 1.605 178.405 176.870 -0.118 0.000 1.096 206 L CA 0.191 54.947 54.840 -0.139 0.000 0.857 206 L CB -1.436 40.436 42.059 -0.312 0.000 1.026 206 L HN -0.125 nan 8.230 nan 0.000 0.469 207 I N 0.000 120.508 120.570 -0.104 0.000 2.984 207 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 207 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 207 I CB 0.000 37.904 38.000 -0.160 0.000 1.214 207 I HN 0.000 nan 8.210 nan 0.000 0.494