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 1kcu_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPKS MSMSVGEKVT LScKASENVD TYVSWYQQRP EQPPALLIYG DATA SEQUENCE ASNRYTGVPD RFTGSGSATD FTLTISSVQA EDLADYHcGQ SYSYPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVA NSWTAQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPVVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 0.240 120.818 120.570 0.013 0.000 2.662 2 I HA 0.415 4.589 4.170 0.007 0.000 0.285 2 I C -0.742 175.377 176.117 0.003 0.000 1.161 2 I CA -0.216 61.097 61.300 0.022 0.000 1.415 2 I CB 0.563 38.590 38.000 0.045 0.000 1.385 2 I HN 0.106 nan 8.210 nan 0.000 0.552 3 V N 7.858 127.780 119.914 0.013 0.000 2.461 3 V HA 0.292 4.416 4.120 0.007 0.000 0.275 3 V C 0.287 176.386 176.094 0.009 0.000 1.047 3 V CA -0.380 61.926 62.300 0.010 0.000 0.955 3 V CB 0.947 32.782 31.823 0.020 0.000 0.988 3 V HN 0.614 nan 8.190 nan 0.000 0.471 4 L N 4.959 126.179 121.223 -0.004 0.000 2.298 4 L HA 0.468 4.812 4.340 0.007 0.000 0.284 4 L C 0.295 177.172 176.870 0.012 0.000 1.013 4 L CA 0.107 54.940 54.840 -0.011 0.000 0.824 4 L CB 1.761 43.776 42.059 -0.074 0.000 1.221 4 L HN 0.609 nan 8.230 nan 0.000 0.418 5 T N 2.620 117.192 114.554 0.030 0.000 2.767 5 T HA 0.349 4.703 4.350 0.007 0.000 0.284 5 T C -0.248 174.485 174.700 0.054 0.000 0.973 5 T CA -0.513 61.612 62.100 0.042 0.000 0.996 5 T CB 1.088 69.983 68.868 0.045 0.000 0.927 5 T HN 0.445 nan 8.240 nan 0.000 0.456 6 Q N 1.890 121.726 119.800 0.059 0.000 2.400 6 Q HA 0.293 4.637 4.340 0.007 0.000 0.255 6 Q C 1.115 177.166 176.000 0.084 0.000 1.008 6 Q CA -0.366 55.489 55.803 0.086 0.000 0.841 6 Q CB 1.397 30.188 28.738 0.088 0.000 1.220 6 Q HN 0.772 nan 8.270 nan 0.000 0.474 7 S N 3.923 119.678 115.700 0.092 0.000 2.378 7 S HA -0.061 4.413 4.470 0.007 0.000 0.221 7 S C -1.265 173.372 174.600 0.062 0.000 1.037 7 S CA 0.801 59.043 58.200 0.070 0.000 1.069 7 S CB -0.502 62.740 63.200 0.070 0.000 1.006 7 S HN 0.479 nan 8.310 nan 0.000 0.423 8 P HA 0.112 nan 4.420 nan 0.000 0.259 8 P C 0.336 177.671 177.300 0.059 0.000 1.211 8 P CA 0.153 63.288 63.100 0.060 0.000 0.810 8 P CB 0.589 32.326 31.700 0.062 0.000 0.815 9 K N 2.260 122.684 120.400 0.039 0.000 2.005 9 K HA 0.014 4.338 4.320 0.007 0.000 0.206 9 K C 0.498 177.119 176.600 0.034 0.000 1.044 9 K CA 1.320 57.626 56.287 0.031 0.000 0.942 9 K CB -0.074 32.432 32.500 0.010 0.000 0.727 9 K HN 0.489 nan 8.250 nan 0.000 0.439 10 S N 0.116 115.833 115.700 0.028 0.000 2.779 10 S HA 0.466 4.940 4.470 0.007 0.000 0.293 10 S C -0.496 174.130 174.600 0.044 0.000 1.150 10 S CA -0.879 57.344 58.200 0.038 0.000 1.057 10 S CB 1.172 64.381 63.200 0.015 0.000 1.021 10 S HN 0.160 nan 8.310 nan 0.000 0.485 11 M N 3.099 122.734 119.600 0.059 0.000 2.300 11 M HA 0.496 4.980 4.480 0.007 0.000 0.348 11 M C -0.535 175.808 176.300 0.072 0.000 1.151 11 M CA -0.125 55.206 55.300 0.051 0.000 1.046 11 M CB 1.676 34.295 32.600 0.032 0.000 1.647 11 M HN 0.714 nan 8.290 nan 0.000 0.451 12 S N 5.410 121.155 115.700 0.075 0.000 2.438 12 S HA 0.736 5.210 4.470 0.007 0.000 0.316 12 S C -0.839 173.809 174.600 0.081 0.000 1.084 12 S CA -0.792 57.474 58.200 0.109 0.000 1.107 12 S CB 0.403 63.693 63.200 0.150 0.000 0.981 12 S HN 0.637 nan 8.310 nan 0.000 0.466 13 M N 1.939 121.580 119.600 0.069 0.000 2.716 13 M HA 0.701 5.185 4.480 0.007 0.000 0.278 13 M C -0.586 175.732 176.300 0.029 0.000 1.281 13 M CA -0.804 54.518 55.300 0.038 0.000 0.814 13 M CB 0.719 33.324 32.600 0.009 0.000 1.719 13 M HN 0.160 nan 8.290 nan 0.000 0.457 14 S N 0.047 115.753 115.700 0.010 0.000 2.651 14 S HA 0.759 5.233 4.470 0.007 0.000 0.291 14 S C -0.513 174.081 174.600 -0.010 0.000 1.141 14 S CA -0.912 57.288 58.200 -0.000 0.000 1.027 14 S CB 1.694 64.892 63.200 -0.005 0.000 1.043 14 S HN 0.595 nan 8.310 nan 0.000 0.530 15 V N 2.035 121.942 119.914 -0.011 0.000 2.599 15 V HA 0.380 4.504 4.120 0.007 0.000 0.300 15 V C 1.315 177.396 176.094 -0.022 0.000 1.034 15 V CA 1.619 63.911 62.300 -0.014 0.000 1.115 15 V CB 0.159 31.975 31.823 -0.011 0.000 0.934 15 V HN 1.290 nan 8.190 nan 0.000 0.485 16 G N 3.481 112.262 108.800 -0.032 0.000 2.134 16 G HA2 -0.162 3.802 3.960 0.007 0.000 0.209 16 G HA3 -0.162 3.802 3.960 0.007 0.000 0.209 16 G C -0.036 174.837 174.900 -0.045 0.000 0.993 16 G CA 0.135 45.213 45.100 -0.037 0.000 0.669 16 G HN 0.646 nan 8.290 nan 0.000 0.519 17 E N -0.415 119.753 120.200 -0.052 0.000 2.285 17 E HA 0.593 4.947 4.350 0.007 0.000 0.254 17 E C -0.149 176.400 176.600 -0.085 0.000 1.011 17 E CA -0.926 55.440 56.400 -0.057 0.000 0.873 17 E CB 1.214 30.887 29.700 -0.044 0.000 1.229 17 E HN 0.129 nan 8.360 nan 0.000 0.422 18 K N 1.508 121.858 120.400 -0.084 0.000 2.358 18 K HA 0.368 4.692 4.320 0.007 0.000 0.260 18 K C -1.232 175.304 176.600 -0.108 0.000 0.956 18 K CA -0.395 55.825 56.287 -0.111 0.000 0.834 18 K CB 1.078 33.520 32.500 -0.097 0.000 1.102 18 K HN 0.257 nan 8.250 nan 0.000 0.431 19 V N 1.852 121.679 119.914 -0.144 0.000 3.093 19 V HA 0.551 4.675 4.120 0.007 0.000 0.320 19 V C -0.301 175.701 176.094 -0.153 0.000 1.093 19 V CA -0.822 61.398 62.300 -0.134 0.000 1.016 19 V CB 1.886 33.611 31.823 -0.162 0.000 1.096 19 V HN 0.864 nan 8.190 nan 0.000 0.452 20 T N 2.896 117.377 114.554 -0.122 0.000 3.050 20 T HA 0.532 4.886 4.350 0.007 0.000 0.310 20 T C -0.940 173.709 174.700 -0.085 0.000 0.978 20 T CA -0.311 61.716 62.100 -0.122 0.000 1.013 20 T CB 0.998 69.818 68.868 -0.080 0.000 1.000 20 T HN 0.274 nan 8.240 nan 0.000 0.447 21 L N 2.532 123.678 121.223 -0.127 0.000 2.312 21 L HA 0.669 5.013 4.340 0.007 0.000 0.281 21 L C 0.658 177.626 176.870 0.163 0.000 1.070 21 L CA 0.021 54.861 54.840 0.002 0.000 0.805 21 L CB 1.624 43.663 42.059 -0.033 0.000 1.174 21 L HN 0.612 nan 8.230 nan 0.000 0.434 22 S N 1.893 117.735 115.700 0.238 0.000 2.509 22 S HA 0.671 5.145 4.470 0.007 0.000 0.297 22 S C -1.013 173.791 174.600 0.340 0.000 1.118 22 S CA -0.509 57.856 58.200 0.274 0.000 1.074 22 S CB 0.977 64.269 63.200 0.153 0.000 1.038 22 S HN 0.750 nan 8.310 nan 0.000 0.498 23 c N 5.422 124.228 118.600 0.342 0.000 2.505 23 c HA 0.655 5.229 4.570 0.007 0.000 0.342 23 c C -1.148 173.091 174.090 0.248 0.000 1.121 23 c CA -0.612 55.835 56.329 0.198 0.000 1.306 23 c CB -0.106 42.385 42.510 -0.032 0.000 1.897 23 c HN 1.014 nan 8.230 nan 0.000 0.446 24 K N 3.806 124.304 120.400 0.164 0.000 2.259 24 K HA 0.855 5.179 4.320 0.007 0.000 0.249 24 K C -0.467 176.213 176.600 0.134 0.000 0.942 24 K CA -0.318 56.073 56.287 0.173 0.000 0.816 24 K CB 2.114 34.678 32.500 0.106 0.000 1.155 24 K HN 0.750 nan 8.250 nan 0.000 0.428 25 A N 0.875 123.792 122.820 0.163 0.000 2.330 25 A HA 0.455 4.779 4.320 0.007 0.000 0.329 25 A C 0.554 178.187 177.584 0.081 0.000 1.135 25 A CA -0.616 51.487 52.037 0.110 0.000 0.817 25 A CB 1.173 20.260 19.000 0.146 0.000 1.269 25 A HN 0.715 nan 8.150 nan 0.000 0.469 26 S N 0.247 115.983 115.700 0.060 0.000 2.335 26 S HA -0.037 4.437 4.470 0.007 0.000 0.216 26 S C 0.775 175.409 174.600 0.057 0.000 1.032 26 S CA 1.123 59.353 58.200 0.051 0.000 1.000 26 S CB -0.329 62.896 63.200 0.042 0.000 0.928 26 S HN 0.780 nan 8.310 nan 0.000 0.434 27 E N 1.133 121.375 120.200 0.071 0.000 2.284 27 E HA 0.238 4.592 4.350 0.007 0.000 0.255 27 E C -0.380 176.275 176.600 0.093 0.000 1.052 27 E CA -0.739 55.711 56.400 0.083 0.000 0.904 27 E CB 0.404 30.167 29.700 0.106 0.000 1.217 27 E HN 0.145 nan 8.360 nan 0.000 0.438 28 N N 1.057 119.808 118.700 0.085 0.000 2.483 28 N HA -0.004 4.740 4.740 0.007 0.000 0.264 28 N C 0.129 175.613 175.510 -0.044 0.000 1.197 28 N CA 0.202 53.271 53.050 0.032 0.000 0.927 28 N CB 0.837 39.333 38.487 0.015 0.000 1.065 28 N HN 0.305 nan 8.380 nan 0.000 0.461 29 V N -0.219 119.624 119.914 -0.119 0.000 3.276 29 V HA 0.200 4.324 4.120 0.007 0.000 0.319 29 V C 0.741 176.614 176.094 -0.368 0.000 1.476 29 V CA 0.023 62.135 62.300 -0.314 0.000 1.097 29 V CB -0.314 31.505 31.823 -0.007 0.000 0.988 29 V HN 0.778 nan 8.190 nan 0.000 0.473 30 D N 2.605 122.844 120.400 -0.267 0.000 4.450 30 D HA -0.316 4.328 4.640 0.007 0.000 0.209 30 D C 1.293 177.590 176.300 -0.005 0.000 0.603 30 D CA 3.776 57.678 54.000 -0.163 0.000 1.127 30 D CB -1.238 39.420 40.800 -0.236 0.000 0.621 30 D HN 0.868 nan 8.370 nan 0.000 0.431 31 T N -3.589 110.837 114.554 -0.212 0.000 3.275 31 T HA 0.267 4.621 4.350 0.007 0.000 0.298 31 T C 0.286 174.795 174.700 -0.318 0.000 0.988 31 T CA -0.375 61.649 62.100 -0.126 0.000 0.936 31 T CB -0.447 68.292 68.868 -0.215 0.000 1.159 31 T HN 0.371 nan 8.240 nan 0.000 0.519 32 Y N 1.924 122.195 120.300 -0.048 0.000 2.930 32 Y HA 0.520 5.074 4.550 0.007 0.000 0.386 32 Y C 0.028 175.807 175.900 -0.202 0.000 1.185 32 Y CA -0.763 57.297 58.100 -0.066 0.000 1.922 32 Y CB -0.133 38.329 38.460 0.003 0.000 2.006 32 Y HN 0.106 nan 8.280 nan 0.000 0.431 33 V N 0.915 120.693 119.914 -0.227 0.000 2.409 33 V HA 0.404 4.528 4.120 0.007 0.000 0.291 33 V C -0.283 175.679 176.094 -0.220 0.000 1.020 33 V CA -0.788 61.253 62.300 -0.431 0.000 0.848 33 V CB 1.774 32.970 31.823 -1.045 0.000 0.990 33 V HN 0.361 nan 8.190 nan 0.000 0.430 34 S N 3.248 118.810 115.700 -0.228 0.000 2.537 34 S HA 0.721 5.195 4.470 0.007 0.000 0.301 34 S C -1.380 173.000 174.600 -0.367 0.000 1.092 34 S CA -0.743 57.339 58.200 -0.197 0.000 1.048 34 S CB 1.533 64.610 63.200 -0.205 0.000 1.053 34 S HN 0.609 nan 8.310 nan 0.000 0.501 35 W N 1.255 122.353 121.300 -0.338 0.000 2.587 35 W HA 0.607 5.271 4.660 0.006 0.000 0.324 35 W C -1.241 175.043 176.519 -0.392 0.000 1.040 35 W CA -0.514 56.727 57.345 -0.174 0.000 1.222 35 W CB 0.877 30.354 29.460 0.028 0.000 1.381 35 W HN 0.594 nan 8.180 nan 0.000 0.483 36 Y N 1.517 122.031 120.300 0.357 0.000 2.429 36 Y HA 0.396 4.950 4.550 0.007 0.000 0.342 36 Y C 0.188 176.186 175.900 0.163 0.000 1.004 36 Y CA -1.320 56.903 58.100 0.205 0.000 1.075 36 Y CB 1.770 40.309 38.460 0.132 0.000 1.214 36 Y HN 0.312 nan 8.280 nan 0.000 0.455 37 Q N 2.596 122.469 119.800 0.121 0.000 2.266 37 Q HA 0.449 4.793 4.340 0.007 0.000 0.261 37 Q C -1.476 174.475 176.000 -0.083 0.000 0.985 37 Q CA -0.947 54.737 55.803 -0.197 0.000 0.873 37 Q CB 2.046 30.639 28.738 -0.242 0.000 1.306 37 Q HN 0.833 nan 8.270 nan 0.000 0.447 38 Q N 3.434 123.146 119.800 -0.146 0.000 2.483 38 Q HA 0.317 4.661 4.340 0.007 0.000 0.245 38 Q C -1.427 174.545 176.000 -0.047 0.000 0.902 38 Q CA -0.365 55.414 55.803 -0.040 0.000 0.767 38 Q CB 1.453 30.219 28.738 0.047 0.000 1.341 38 Q HN 0.649 nan 8.270 nan 0.000 0.453 39 R N 2.909 123.390 120.500 -0.031 0.000 2.637 39 R HA 0.375 4.719 4.340 0.007 0.000 0.269 39 R C -2.254 174.049 176.300 0.006 0.000 1.089 39 R CA -1.583 54.514 56.100 -0.006 0.000 1.177 39 R CB 0.500 30.804 30.300 0.007 0.000 1.091 39 R HN 0.424 nan 8.270 nan 0.000 0.540 40 P HA -0.026 nan 4.420 nan 0.000 0.264 40 P C -1.084 176.223 177.300 0.012 0.000 1.193 40 P CA 0.712 63.824 63.100 0.021 0.000 0.763 40 P CB 0.410 32.128 31.700 0.029 0.000 0.810 41 E N 0.177 120.382 120.200 0.008 0.000 2.416 41 E HA -0.250 4.104 4.350 0.007 0.000 0.249 41 E C -0.288 176.309 176.600 -0.005 0.000 1.124 41 E CA 0.585 56.986 56.400 0.001 0.000 0.732 41 E CB -1.168 28.535 29.700 0.005 0.000 1.286 41 E HN 0.532 nan 8.360 nan 0.000 0.394 42 Q N -0.499 119.294 119.800 -0.010 0.000 2.377 42 Q HA 0.365 4.709 4.340 0.007 0.000 0.279 42 Q C -2.530 173.452 176.000 -0.030 0.000 1.049 42 Q CA -1.787 54.007 55.803 -0.015 0.000 0.825 42 Q CB 2.836 31.570 28.738 -0.007 0.000 1.401 42 Q HN -0.030 nan 8.270 nan 0.000 0.404 43 P HA 0.327 nan 4.420 nan 0.000 0.276 43 P C -2.614 174.651 177.300 -0.058 0.000 1.261 43 P CA -1.445 61.616 63.100 -0.065 0.000 0.800 43 P CB -0.182 31.481 31.700 -0.061 0.000 1.066 44 P HA 0.239 nan 4.420 nan 0.000 0.269 44 P C -0.847 176.472 177.300 0.032 0.000 1.215 44 P CA 0.291 63.362 63.100 -0.049 0.000 0.780 44 P CB 0.191 31.774 31.700 -0.194 0.000 0.898 45 A N 2.530 125.412 122.820 0.104 0.000 2.371 45 A HA 0.524 4.848 4.320 0.007 0.000 0.311 45 A C -1.022 176.641 177.584 0.132 0.000 1.068 45 A CA -0.709 51.385 52.037 0.095 0.000 0.744 45 A CB 0.656 19.684 19.000 0.047 0.000 1.239 45 A HN 0.520 nan 8.150 nan 0.000 0.435 46 L N 2.266 123.509 121.223 0.032 0.000 2.455 46 L HA 0.274 4.618 4.340 0.007 0.000 0.272 46 L C 0.433 177.267 176.870 -0.061 0.000 1.174 46 L CA 0.311 55.050 54.840 -0.168 0.000 0.869 46 L CB 0.729 42.443 42.059 -0.574 0.000 1.130 46 L HN 0.797 nan 8.230 nan 0.000 0.474 47 L N 5.390 126.574 121.223 -0.065 0.000 2.590 47 L HA 0.439 4.783 4.340 0.007 0.000 0.181 47 L C -0.129 176.807 176.870 0.110 0.000 1.134 47 L CA 0.675 55.520 54.840 0.009 0.000 0.850 47 L CB 0.295 42.348 42.059 -0.010 0.000 1.172 47 L HN 0.417 nan 8.230 nan 0.000 0.498 48 I N 0.236 120.886 120.570 0.132 0.000 2.498 48 I HA 0.290 4.464 4.170 0.007 0.000 0.290 48 I C -1.032 175.203 176.117 0.197 0.000 1.032 48 I CA -0.702 60.704 61.300 0.176 0.000 1.073 48 I CB 1.330 39.430 38.000 0.167 0.000 1.251 48 I HN 0.202 nan 8.210 nan 0.000 0.426 49 Y N 1.558 121.897 120.300 0.065 0.000 2.562 49 Y HA 0.765 5.319 4.550 0.007 0.000 0.343 49 Y C 0.795 176.729 175.900 0.057 0.000 1.025 49 Y CA -1.424 56.695 58.100 0.032 0.000 1.082 49 Y CB 1.370 39.846 38.460 0.027 0.000 1.264 49 Y HN 0.797 nan 8.280 nan 0.000 0.478 50 G N 0.689 109.543 108.800 0.090 0.000 2.249 50 G HA2 0.048 4.012 3.960 0.007 0.000 0.273 50 G HA3 0.048 4.012 3.960 0.007 0.000 0.273 50 G C 0.941 175.800 174.900 -0.068 0.000 1.036 50 G CA 1.401 46.477 45.100 -0.040 0.000 0.824 50 G HN 2.330 nan 8.290 nan 0.000 0.504 51 A N -2.423 120.404 122.820 0.012 0.000 2.070 51 A HA -0.186 4.138 4.320 0.007 0.000 0.231 51 A C 2.537 180.195 177.584 0.124 0.000 0.501 51 A CA 3.398 55.519 52.037 0.140 0.000 1.119 51 A CB -1.838 17.295 19.000 0.222 0.000 1.430 51 A HN 2.424 nan 8.150 nan 0.000 0.706 52 S N -0.789 114.908 115.700 -0.004 0.000 2.575 52 S HA 0.204 4.678 4.470 0.007 0.000 0.230 52 S C 0.307 174.834 174.600 -0.122 0.000 1.062 52 S CA 0.439 58.616 58.200 -0.038 0.000 0.913 52 S CB -0.151 63.027 63.200 -0.038 0.000 0.837 52 S HN 0.670 nan 8.310 nan 0.000 0.487 53 N N 3.178 121.705 118.700 -0.289 0.000 2.452 53 N HA 0.113 4.857 4.740 0.007 0.000 0.266 53 N C -0.400 174.908 175.510 -0.336 0.000 1.209 53 N CA 0.142 52.916 53.050 -0.461 0.000 0.929 53 N CB 0.645 38.515 38.487 -1.029 0.000 1.063 53 N HN 0.434 nan 8.380 nan 0.000 0.472 54 R N 2.524 122.970 120.500 -0.090 0.000 2.298 54 R HA 0.051 4.395 4.340 0.007 0.000 0.310 54 R C -0.423 176.019 176.300 0.238 0.000 1.068 54 R CA -0.474 55.669 56.100 0.072 0.000 0.957 54 R CB 0.276 30.614 30.300 0.064 0.000 1.003 54 R HN 0.428 nan 8.270 nan 0.000 0.454 55 Y N 3.057 123.493 120.300 0.227 0.000 2.457 55 Y HA -0.044 4.510 4.550 0.007 0.000 0.341 55 Y C 0.532 176.514 175.900 0.137 0.000 1.240 55 Y CA 0.643 58.909 58.100 0.277 0.000 1.437 55 Y CB 0.761 39.320 38.460 0.164 0.000 1.328 55 Y HN 0.651 nan 8.280 nan 0.000 0.588 56 T N 3.447 117.632 114.554 -0.615 0.000 2.934 56 T HA 0.351 4.705 4.350 0.007 0.000 0.306 56 T C 1.063 175.527 174.700 -0.393 0.000 1.042 56 T CA 1.176 62.995 62.100 -0.467 0.000 1.145 56 T CB -0.534 68.033 68.868 -0.501 0.000 0.982 56 T HN 1.369 nan 8.240 nan 0.000 0.544 57 G N 3.068 111.771 108.800 -0.162 0.000 2.258 57 G HA2 -0.221 3.743 3.960 0.007 0.000 0.233 57 G HA3 -0.221 3.743 3.960 0.007 0.000 0.233 57 G C 0.190 175.079 174.900 -0.018 0.000 1.006 57 G CA -0.040 45.014 45.100 -0.078 0.000 0.620 57 G HN 1.020 nan 8.290 nan 0.000 0.511 58 V N 4.835 124.745 119.914 -0.006 0.000 2.508 58 V HA 0.390 4.514 4.120 0.007 0.000 0.281 58 V C -0.526 175.612 176.094 0.072 0.000 1.041 58 V CA -0.820 61.487 62.300 0.011 0.000 1.016 58 V CB 1.079 32.899 31.823 -0.005 0.000 0.984 58 V HN 0.377 nan 8.190 nan 0.000 0.478 59 P HA 0.069 nan 4.420 nan 0.000 0.271 59 P C 0.031 177.455 177.300 0.207 0.000 1.238 59 P CA -0.177 63.029 63.100 0.176 0.000 0.794 59 P CB 0.899 32.739 31.700 0.233 0.000 0.959 60 D N 0.439 120.914 120.400 0.125 0.000 2.149 60 D HA -0.112 4.532 4.640 0.007 0.000 0.201 60 D C 1.792 178.126 176.300 0.056 0.000 0.972 60 D CA 1.048 55.098 54.000 0.083 0.000 0.835 60 D CB -0.445 40.375 40.800 0.033 0.000 0.966 60 D HN 0.543 nan 8.370 nan 0.000 0.476 61 R N 0.273 120.775 120.500 0.005 0.000 2.417 61 R HA -0.074 4.270 4.340 0.007 0.000 0.220 61 R C -0.087 176.002 176.300 -0.351 0.000 1.128 61 R CA 0.453 56.448 56.100 -0.175 0.000 1.048 61 R CB -0.829 29.322 30.300 -0.249 0.000 0.835 61 R HN 0.081 nan 8.270 nan 0.000 0.483 62 F N 0.881 120.800 119.950 -0.051 0.000 2.411 62 F HA 0.344 4.875 4.527 0.006 0.000 0.352 62 F C -0.061 175.684 175.800 -0.091 0.000 1.123 62 F CA -0.495 57.456 58.000 -0.081 0.000 1.044 62 F CB 2.327 41.304 39.000 -0.037 0.000 1.135 62 F HN -0.213 nan 8.300 nan 0.000 0.461 63 T N 2.413 116.964 114.554 -0.005 0.000 3.170 63 T HA 0.475 4.829 4.350 0.007 0.000 0.315 63 T C -0.101 174.545 174.700 -0.090 0.000 0.967 63 T CA -0.896 61.183 62.100 -0.035 0.000 1.024 63 T CB 1.282 70.119 68.868 -0.052 0.000 1.018 63 T HN 0.782 nan 8.240 nan 0.000 0.449 64 G N 1.854 110.612 108.800 -0.069 0.000 2.348 64 G HA2 0.656 4.620 3.960 0.007 0.000 0.312 64 G HA3 0.656 4.620 3.960 0.007 0.000 0.312 64 G C -0.196 174.717 174.900 0.022 0.000 1.126 64 G CA -0.491 44.572 45.100 -0.062 0.000 0.865 64 G HN 0.824 nan 8.290 nan 0.000 0.474 65 S N 0.193 115.931 115.700 0.063 0.000 2.732 65 S HA 0.972 5.446 4.470 0.007 0.000 0.293 65 S C -0.059 174.612 174.600 0.118 0.000 1.159 65 S CA -0.089 58.146 58.200 0.059 0.000 0.847 65 S CB 1.817 65.016 63.200 -0.001 0.000 1.169 65 S HN 2.483 nan 8.310 nan 0.000 0.501 66 G N -0.461 108.340 108.800 0.002 0.000 2.428 66 G HA2 0.416 4.380 3.960 0.007 0.000 0.681 66 G HA3 0.416 4.380 3.960 0.007 0.000 0.681 66 G C -0.711 173.990 174.900 -0.331 0.000 1.340 66 G CA -0.172 44.808 45.100 -0.199 0.000 0.915 66 G HN 1.902 nan 8.290 nan 0.000 0.645 67 S N -0.497 114.808 115.700 -0.657 0.000 2.584 67 S HA 0.710 5.184 4.470 0.007 0.000 0.280 67 S C 0.596 174.909 174.600 -0.478 0.000 1.162 67 S CA 1.293 59.216 58.200 -0.462 0.000 0.951 67 S CB 0.687 63.771 63.200 -0.194 0.000 1.108 67 S HN 2.829 nan 8.310 nan 0.000 0.464 68 A N 2.655 125.305 122.820 -0.283 0.000 2.847 68 A HA -0.118 4.206 4.320 0.007 0.000 0.263 68 A C 1.171 178.710 177.584 -0.075 0.000 1.391 68 A CA 2.568 54.558 52.037 -0.079 0.000 0.866 68 A CB -2.475 16.471 19.000 -0.090 0.000 1.057 68 A HN 2.257 nan 8.150 nan 0.000 0.673 69 T N -3.592 110.831 114.554 -0.219 0.000 3.720 69 T HA 0.064 4.418 4.350 0.007 0.000 0.314 69 T C -1.129 173.526 174.700 -0.075 0.000 0.936 69 T CA 1.009 63.101 62.100 -0.014 0.000 1.085 69 T CB -0.549 68.289 68.868 -0.050 0.000 1.057 69 T HN 0.597 nan 8.240 nan 0.000 0.707 70 D N 1.024 121.171 120.400 -0.421 0.000 2.471 70 D HA 0.665 5.309 4.640 0.007 0.000 0.245 70 D C -1.052 174.982 176.300 -0.444 0.000 1.116 70 D CA -0.105 53.757 54.000 -0.230 0.000 0.853 70 D CB 0.903 41.614 40.800 -0.149 0.000 1.123 70 D HN 0.250 nan 8.370 nan 0.000 0.540 71 F N 0.435 120.446 119.950 0.100 0.000 2.579 71 F HA 0.719 5.250 4.527 0.007 0.000 0.324 71 F C 0.706 176.663 175.800 0.262 0.000 1.058 71 F CA -0.813 57.291 58.000 0.173 0.000 0.944 71 F CB 2.098 41.228 39.000 0.216 0.000 1.245 71 F HN 0.104 nan 8.300 nan 0.000 0.477 72 T N -0.195 114.607 114.554 0.413 0.000 2.883 72 T HA 0.661 5.015 4.350 0.007 0.000 0.301 72 T C -1.699 172.949 174.700 -0.087 0.000 1.158 72 T CA -0.806 61.418 62.100 0.206 0.000 1.007 72 T CB 1.836 70.736 68.868 0.053 0.000 1.186 72 T HN 0.750 nan 8.240 nan 0.000 0.499 73 L N 1.845 122.781 121.223 -0.478 0.000 2.343 73 L HA 0.587 4.931 4.340 0.007 0.000 0.278 73 L C -0.926 175.680 176.870 -0.441 0.000 0.996 73 L CA -0.458 53.902 54.840 -0.800 0.000 0.831 73 L CB 1.790 42.883 42.059 -1.610 0.000 1.232 73 L HN 0.937 nan 8.230 nan 0.000 0.413 74 T N 5.942 120.313 114.554 -0.306 0.000 2.771 74 T HA 0.526 4.880 4.350 0.007 0.000 0.281 74 T C -0.032 174.487 174.700 -0.301 0.000 0.982 74 T CA -0.206 61.745 62.100 -0.249 0.000 0.978 74 T CB 1.255 70.023 68.868 -0.168 0.000 0.930 74 T HN 0.369 nan 8.240 nan 0.000 0.447 75 I N 3.122 123.480 120.570 -0.353 0.000 2.330 75 I HA 0.169 4.343 4.170 0.007 0.000 0.286 75 I C 1.404 177.321 176.117 -0.333 0.000 1.025 75 I CA -0.443 60.560 61.300 -0.493 0.000 1.197 75 I CB 1.476 39.124 38.000 -0.588 0.000 1.358 75 I HN 0.666 nan 8.210 nan 0.000 0.467 76 S N 3.383 118.908 115.700 -0.291 0.000 2.377 76 S HA -0.193 4.281 4.470 0.007 0.000 0.224 76 S C 0.964 175.463 174.600 -0.168 0.000 1.042 76 S CA 1.463 59.550 58.200 -0.188 0.000 1.086 76 S CB -0.110 62.999 63.200 -0.151 0.000 0.995 76 S HN 0.688 nan 8.310 nan 0.000 0.428 77 S N 1.086 116.675 115.700 -0.184 0.000 2.756 77 S HA 0.479 4.953 4.470 0.007 0.000 0.303 77 S C -0.626 173.882 174.600 -0.154 0.000 1.135 77 S CA -0.786 57.332 58.200 -0.137 0.000 1.066 77 S CB 0.872 64.017 63.200 -0.092 0.000 1.008 77 S HN 0.122 nan 8.310 nan 0.000 0.482 78 V N 5.875 125.708 119.914 -0.135 0.000 2.740 78 V HA 0.309 4.433 4.120 0.007 0.000 0.303 78 V C 0.256 176.320 176.094 -0.050 0.000 1.054 78 V CA 0.174 62.409 62.300 -0.109 0.000 1.106 78 V CB 0.972 32.748 31.823 -0.079 0.000 0.957 78 V HN 0.806 nan 8.190 nan 0.000 0.486 79 Q N 2.128 121.921 119.800 -0.011 0.000 2.528 79 Q HA 0.576 4.920 4.340 0.007 0.000 0.289 79 Q C 0.998 177.027 176.000 0.047 0.000 1.091 79 Q CA -0.240 55.575 55.803 0.019 0.000 0.797 79 Q CB 2.088 30.845 28.738 0.031 0.000 1.466 79 Q HN 0.647 nan 8.270 nan 0.000 0.436 80 A N 1.392 124.236 122.820 0.040 0.000 1.869 80 A HA -0.247 4.077 4.320 0.007 0.000 0.218 80 A C 1.460 179.086 177.584 0.071 0.000 1.203 80 A CA 2.296 54.359 52.037 0.045 0.000 0.638 80 A CB -0.637 18.380 19.000 0.029 0.000 0.831 80 A HN 0.790 nan 8.150 nan 0.000 0.450 81 E N 0.100 120.347 120.200 0.079 0.000 2.510 81 E HA -0.149 4.205 4.350 0.007 0.000 0.202 81 E C -0.118 176.576 176.600 0.156 0.000 1.072 81 E CA 1.099 57.558 56.400 0.099 0.000 0.883 81 E CB -0.442 29.313 29.700 0.091 0.000 0.818 81 E HN 0.593 nan 8.360 nan 0.000 0.548 82 D N 0.333 120.842 120.400 0.183 0.000 2.369 82 D HA 0.086 4.730 4.640 0.007 0.000 0.211 82 D C -0.072 176.412 176.300 0.306 0.000 1.077 82 D CA -0.218 53.963 54.000 0.302 0.000 0.842 82 D CB 0.245 41.194 40.800 0.248 0.000 0.947 82 D HN 0.111 nan 8.370 nan 0.000 0.509 83 L N 1.295 122.633 121.223 0.193 0.000 2.456 83 L HA 0.355 4.699 4.340 0.007 0.000 0.277 83 L C 0.386 177.359 176.870 0.171 0.000 1.124 83 L CA 0.268 55.214 54.840 0.176 0.000 0.880 83 L CB 0.124 42.250 42.059 0.111 0.000 1.192 83 L HN -0.017 nan 8.230 nan 0.000 0.463 84 A N 3.102 126.053 122.820 0.218 0.000 2.428 84 A HA 0.539 4.863 4.320 0.007 0.000 0.304 84 A C -1.641 175.978 177.584 0.058 0.000 1.085 84 A CA -0.818 51.264 52.037 0.075 0.000 0.605 84 A CB 0.422 19.381 19.000 -0.068 0.000 1.393 84 A HN 0.363 nan 8.150 nan 0.000 0.541 85 D N 0.110 120.454 120.400 -0.094 0.000 2.177 85 D HA 0.618 5.262 4.640 0.007 0.000 0.247 85 D C -1.541 174.564 176.300 -0.325 0.000 1.063 85 D CA 0.779 54.725 54.000 -0.089 0.000 0.867 85 D CB 0.852 41.632 40.800 -0.033 0.000 1.168 85 D HN 0.325 nan 8.370 nan 0.000 0.445 86 Y N 0.976 121.258 120.300 -0.030 0.000 2.350 86 Y HA 0.342 4.896 4.550 0.007 0.000 0.338 86 Y C 0.015 175.898 175.900 -0.029 0.000 0.961 86 Y CA -0.692 57.486 58.100 0.130 0.000 1.100 86 Y CB 1.322 39.959 38.460 0.296 0.000 1.179 86 Y HN 0.313 nan 8.280 nan 0.000 0.454 87 H N 1.023 120.310 119.070 0.362 0.000 2.569 87 H HA 0.735 5.295 4.556 0.007 0.000 0.357 87 H C -0.818 174.644 175.328 0.223 0.000 1.153 87 H CA -1.020 55.187 56.048 0.265 0.000 1.193 87 H CB 1.416 31.297 29.762 0.199 0.000 1.602 87 H HN 0.785 nan 8.280 nan 0.000 0.523 88 c N 1.015 119.655 118.600 0.067 0.000 2.626 88 c HA 1.003 5.577 4.570 0.007 0.000 0.310 88 c C 0.344 174.348 174.090 -0.143 0.000 1.191 88 c CA -0.622 55.469 56.329 -0.396 0.000 1.517 88 c CB 0.714 42.469 42.510 -1.258 0.000 2.102 88 c HN 1.010 nan 8.230 nan 0.000 0.479 89 G N 2.383 111.055 108.800 -0.214 0.000 2.660 89 G HA2 0.698 4.662 3.960 0.007 0.000 0.294 89 G HA3 0.698 4.662 3.960 0.007 0.000 0.294 89 G C -1.521 173.146 174.900 -0.388 0.000 1.369 89 G CA -0.592 44.253 45.100 -0.425 0.000 0.912 89 G HN 1.096 nan 8.290 nan 0.000 0.479 90 Q N -1.155 118.415 119.800 -0.383 0.000 2.257 90 Q HA 0.690 5.034 4.340 0.007 0.000 0.262 90 Q C -0.262 175.592 176.000 -0.244 0.000 0.997 90 Q CA -0.762 54.886 55.803 -0.257 0.000 0.873 90 Q CB 1.964 30.594 28.738 -0.179 0.000 1.312 90 Q HN 0.600 nan 8.270 nan 0.000 0.450 91 S N 0.287 115.908 115.700 -0.132 0.000 2.794 91 S HA 0.201 4.675 4.470 0.007 0.000 0.244 91 S C -0.532 173.941 174.600 -0.210 0.000 1.045 91 S CA -0.492 57.569 58.200 -0.233 0.000 1.114 91 S CB -0.401 62.695 63.200 -0.172 0.000 1.085 91 S HN 0.670 nan 8.310 nan 0.000 0.488 92 Y N 1.704 121.854 120.300 -0.250 0.000 2.422 92 Y HA 0.502 5.056 4.550 0.007 0.000 0.291 92 Y C 0.640 176.462 175.900 -0.130 0.000 1.144 92 Y CA 0.133 58.118 58.100 -0.191 0.000 1.208 92 Y CB 0.118 38.590 38.460 0.020 0.000 1.195 92 Y HN 0.376 nan 8.280 nan 0.000 0.535 93 S N -0.351 115.273 115.700 -0.127 0.000 2.608 93 S HA 0.195 4.669 4.470 0.007 0.000 0.291 93 S C -0.256 174.253 174.600 -0.152 0.000 1.146 93 S CA -0.541 57.581 58.200 -0.130 0.000 1.043 93 S CB 0.818 63.996 63.200 -0.036 0.000 1.037 93 S HN 0.347 nan 8.310 nan 0.000 0.520 94 Y N 1.502 121.734 120.300 -0.113 0.000 2.500 94 Y HA 0.207 4.761 4.550 0.007 0.000 0.270 94 Y C -1.594 174.265 175.900 -0.068 0.000 1.134 94 Y CA -0.517 57.527 58.100 -0.092 0.000 1.293 94 Y CB -0.277 38.127 38.460 -0.094 0.000 1.063 94 Y HN 0.451 nan 8.280 nan 0.000 0.534 95 P HA -0.052 nan 4.420 nan 0.000 0.254 95 P C -0.617 176.621 177.300 -0.103 0.000 1.467 95 P CA 0.380 63.473 63.100 -0.012 0.000 1.281 95 P CB -0.417 31.282 31.700 -0.001 0.000 1.754 96 L N 2.845 123.964 121.223 -0.174 0.000 2.593 96 L HA 0.005 4.349 4.340 0.007 0.000 0.287 96 L C 1.269 178.001 176.870 -0.231 0.000 1.243 96 L CA 1.561 56.234 54.840 -0.280 0.000 0.890 96 L CB -0.240 41.641 42.059 -0.298 0.000 1.134 96 L HN 0.339 nan 8.230 nan 0.000 0.502 97 T N -0.114 114.240 114.554 -0.333 0.000 2.906 97 T HA 0.745 5.099 4.350 0.007 0.000 0.295 97 T C -0.591 173.799 174.700 -0.516 0.000 1.075 97 T CA -0.777 61.161 62.100 -0.269 0.000 1.005 97 T CB 1.291 70.082 68.868 -0.130 0.000 1.136 97 T HN 0.112 nan 8.240 nan 0.000 0.498 98 F N -0.239 119.670 119.950 -0.069 0.000 2.579 98 F HA 0.724 5.255 4.527 0.007 0.000 0.324 98 F C 1.126 176.911 175.800 -0.025 0.000 1.058 98 F CA -0.640 57.326 58.000 -0.056 0.000 0.944 98 F CB 2.035 40.992 39.000 -0.072 0.000 1.245 98 F HN 1.020 nan 8.300 nan 0.000 0.477 99 G N 0.003 108.913 108.800 0.183 0.000 2.508 99 G HA2 0.392 4.356 3.960 0.007 0.000 0.278 99 G HA3 0.392 4.356 3.960 0.007 0.000 0.278 99 G C 0.922 175.918 174.900 0.160 0.000 1.389 99 G CA -0.188 44.977 45.100 0.109 0.000 1.050 99 G HN 0.895 nan 8.290 nan 0.000 0.522 100 G N -1.793 107.072 108.800 0.108 0.000 2.777 100 G HA2 0.480 4.444 3.960 0.007 0.000 0.211 100 G HA3 0.480 4.444 3.960 0.007 0.000 0.211 100 G C 0.907 175.862 174.900 0.093 0.000 1.149 100 G CA 0.930 46.091 45.100 0.102 0.000 0.785 100 G HN 1.969 nan 8.290 nan 0.000 0.536 101 G N -1.258 107.571 108.800 0.048 0.000 2.785 101 G HA2 0.092 4.056 3.960 0.007 0.000 0.686 101 G HA3 0.092 4.056 3.960 0.007 0.000 0.686 101 G C -0.526 174.352 174.900 -0.038 0.000 1.155 101 G CA -0.362 44.655 45.100 -0.139 0.000 0.760 101 G HN 0.524 nan 8.290 nan 0.000 0.624 102 T N 2.573 117.138 114.554 0.018 0.000 2.779 102 T HA 0.565 4.919 4.350 0.007 0.000 0.280 102 T C 0.348 175.126 174.700 0.130 0.000 0.987 102 T CA -0.500 61.660 62.100 0.100 0.000 0.966 102 T CB 1.645 70.615 68.868 0.171 0.000 0.933 102 T HN 0.717 nan 8.240 nan 0.000 0.442 103 K N 3.182 123.643 120.400 0.101 0.000 2.156 103 K HA 0.538 4.862 4.320 0.007 0.000 0.271 103 K C -1.225 175.465 176.600 0.149 0.000 0.995 103 K CA -0.791 55.571 56.287 0.124 0.000 0.890 103 K CB 0.693 33.241 32.500 0.081 0.000 1.073 103 K HN 0.283 nan 8.250 nan 0.000 0.454 104 L N 4.534 125.875 121.223 0.196 0.000 2.280 104 L HA 0.290 4.634 4.340 0.007 0.000 0.287 104 L C -0.555 176.409 176.870 0.156 0.000 1.023 104 L CA 0.002 54.943 54.840 0.169 0.000 0.819 104 L CB 1.319 43.503 42.059 0.209 0.000 1.212 104 L HN 0.735 nan 8.230 nan 0.000 0.420 105 E N 3.925 124.213 120.200 0.146 0.000 2.221 105 E HA 0.496 4.850 4.350 0.007 0.000 0.268 105 E C -1.192 175.494 176.600 0.145 0.000 0.933 105 E CA -1.033 55.467 56.400 0.167 0.000 0.809 105 E CB 1.960 31.803 29.700 0.239 0.000 1.190 105 E HN 0.357 nan 8.360 nan 0.000 0.406 106 L N 2.547 123.839 121.223 0.115 0.000 2.367 106 L HA 0.279 4.623 4.340 0.007 0.000 0.275 106 L C -0.034 176.886 176.870 0.083 0.000 1.129 106 L CA 0.178 55.058 54.840 0.066 0.000 0.839 106 L CB 0.749 42.812 42.059 0.006 0.000 1.133 106 L HN 0.632 nan 8.230 nan 0.000 0.453 107 K N 5.028 125.469 120.400 0.068 0.000 2.154 107 K HA 0.567 4.891 4.320 0.007 0.000 0.264 107 K C -0.513 176.007 176.600 -0.134 0.000 1.008 107 K CA -0.488 55.851 56.287 0.087 0.000 0.937 107 K CB 0.727 33.289 32.500 0.104 0.000 1.002 107 K HN 0.896 nan 8.250 nan 0.000 0.469 108 R N 0.381 120.690 120.500 -0.318 0.000 2.756 108 R HA 0.517 4.861 4.340 0.007 0.000 0.273 108 R C -1.601 174.550 176.300 -0.249 0.000 1.030 108 R CA -1.036 54.831 56.100 -0.388 0.000 0.887 108 R CB 0.491 30.422 30.300 -0.616 0.000 1.274 108 R HN 0.482 nan 8.270 nan 0.000 0.461 109 A N 1.098 123.833 122.820 -0.141 0.000 2.425 109 A HA 0.274 4.598 4.320 0.007 0.000 0.249 109 A C -0.658 176.988 177.584 0.104 0.000 1.084 109 A CA -0.202 51.838 52.037 0.004 0.000 0.781 109 A CB -0.140 18.863 19.000 0.005 0.000 1.019 109 A HN 0.640 nan 8.150 nan 0.000 0.490 110 D N 0.439 120.971 120.400 0.220 0.000 2.478 110 D HA 0.410 5.054 4.640 0.007 0.000 0.234 110 D C 0.182 176.642 176.300 0.265 0.000 1.154 110 D CA 1.766 55.961 54.000 0.325 0.000 0.874 110 D CB 0.614 41.552 40.800 0.230 0.000 1.198 110 D HN 0.802 nan 8.370 nan 0.000 0.455 111 A N 0.837 123.869 122.820 0.354 0.000 2.459 111 A HA 0.702 5.026 4.320 0.007 0.000 0.296 111 A C -0.647 177.106 177.584 0.283 0.000 1.039 111 A CA -0.651 51.541 52.037 0.259 0.000 0.698 111 A CB 1.464 20.588 19.000 0.207 0.000 1.261 111 A HN 0.569 nan 8.150 nan 0.000 0.405 112 A N 3.424 126.358 122.820 0.190 0.000 2.340 112 A HA 0.762 5.087 4.320 0.007 0.000 0.268 112 A C -2.328 175.302 177.584 0.076 0.000 1.100 112 A CA -1.417 50.695 52.037 0.126 0.000 0.803 112 A CB -0.205 18.861 19.000 0.109 0.000 1.043 112 A HN 0.592 nan 8.150 nan 0.000 0.488 113 P HA 0.177 nan 4.420 nan 0.000 0.276 113 P C -0.570 176.772 177.300 0.070 0.000 1.230 113 P CA 0.073 63.218 63.100 0.075 0.000 0.776 113 P CB 0.724 32.336 31.700 -0.146 0.000 0.888 114 T N 2.678 117.300 114.554 0.113 0.000 2.997 114 T HA 0.218 4.572 4.350 0.007 0.000 0.311 114 T C 0.488 175.247 174.700 0.098 0.000 1.079 114 T CA -0.312 61.839 62.100 0.085 0.000 0.982 114 T CB -0.285 68.633 68.868 0.083 0.000 1.032 114 T HN 0.105 nan 8.240 nan 0.000 0.581 115 V N 3.234 123.182 119.914 0.057 0.000 2.614 115 V HA 0.373 4.497 4.120 0.007 0.000 0.291 115 V C 0.588 176.709 176.094 0.044 0.000 1.049 115 V CA -0.144 62.185 62.300 0.049 0.000 1.038 115 V CB 1.301 33.114 31.823 -0.018 0.000 0.980 115 V HN 0.795 nan 8.190 nan 0.000 0.481 116 S N 4.305 120.055 115.700 0.082 0.000 2.575 116 S HA 0.646 5.120 4.470 0.007 0.000 0.278 116 S C -0.739 173.791 174.600 -0.117 0.000 1.139 116 S CA -0.392 57.795 58.200 -0.021 0.000 0.954 116 S CB 1.574 64.885 63.200 0.186 0.000 1.054 116 S HN 0.653 nan 8.310 nan 0.000 0.483 117 I N 3.124 123.483 120.570 -0.352 0.000 2.603 117 I HA 0.711 4.885 4.170 0.007 0.000 0.300 117 I C -1.877 173.915 176.117 -0.541 0.000 1.017 117 I CA -1.059 60.127 61.300 -0.190 0.000 1.098 117 I CB 1.200 39.229 38.000 0.047 0.000 1.279 117 I HN 0.570 nan 8.210 nan 0.000 0.437 118 F N 5.574 125.477 119.950 -0.079 0.000 2.574 118 F HA 0.522 5.048 4.527 -0.001 0.000 0.313 118 F C -2.429 173.171 175.800 -0.333 0.000 1.130 118 F CA -2.204 55.672 58.000 -0.207 0.000 0.936 118 F CB 1.309 40.218 39.000 -0.152 0.000 1.219 118 F HN 0.210 nan 8.300 nan 0.000 0.445 119 P HA 0.217 nan 4.420 nan 0.000 0.274 119 P C -2.513 174.642 177.300 -0.243 0.000 1.237 119 P CA -1.146 61.631 63.100 -0.538 0.000 0.793 119 P CB 0.029 31.331 31.700 -0.664 0.000 0.977 120 P HA 0.011 nan 4.420 nan 0.000 0.269 120 P C -0.280 176.906 177.300 -0.190 0.000 1.209 120 P CA 0.084 63.019 63.100 -0.277 0.000 0.776 120 P CB 0.287 31.712 31.700 -0.458 0.000 0.876 121 S N 0.314 115.929 115.700 -0.142 0.000 2.580 121 S HA 0.077 4.551 4.470 0.007 0.000 0.274 121 S C 1.534 176.082 174.600 -0.087 0.000 1.329 121 S CA 0.057 58.201 58.200 -0.094 0.000 1.036 121 S CB 0.348 63.502 63.200 -0.077 0.000 0.919 121 S HN 0.541 nan 8.310 nan 0.000 0.515 122 S N 0.924 116.590 115.700 -0.055 0.000 2.442 122 S HA -0.180 4.294 4.470 0.007 0.000 0.236 122 S C 1.401 175.976 174.600 -0.042 0.000 1.007 122 S CA 1.198 59.374 58.200 -0.041 0.000 0.965 122 S CB -0.688 62.501 63.200 -0.018 0.000 0.773 122 S HN 0.851 nan 8.310 nan 0.000 0.504 123 E N 0.617 120.790 120.200 -0.045 0.000 2.204 123 E HA -0.129 4.225 4.350 0.007 0.000 0.194 123 E C 2.291 178.860 176.600 -0.051 0.000 0.989 123 E CA 1.012 57.388 56.400 -0.041 0.000 0.824 123 E CB -0.085 29.591 29.700 -0.039 0.000 0.756 123 E HN 0.757 nan 8.360 nan 0.000 0.477 124 Q N -0.058 119.699 119.800 -0.071 0.000 2.165 124 Q HA -0.045 4.299 4.340 0.007 0.000 0.197 124 Q C 2.214 178.162 176.000 -0.087 0.000 0.952 124 Q CA 0.336 56.089 55.803 -0.084 0.000 0.848 124 Q CB 0.163 28.834 28.738 -0.113 0.000 0.931 124 Q HN 0.284 nan 8.270 nan 0.000 0.470 125 L N 0.322 121.485 121.223 -0.101 0.000 2.042 125 L HA -0.192 4.152 4.340 0.007 0.000 0.210 125 L C 2.399 179.245 176.870 -0.041 0.000 1.076 125 L CA 1.517 56.306 54.840 -0.085 0.000 0.749 125 L CB -0.610 41.403 42.059 -0.076 0.000 0.893 125 L HN 0.251 nan 8.230 nan 0.000 0.432 126 T N -0.862 113.672 114.554 -0.033 0.000 2.869 126 T HA -0.163 4.191 4.350 0.007 0.000 0.270 126 T C 1.699 176.388 174.700 -0.019 0.000 1.082 126 T CA 1.653 63.742 62.100 -0.019 0.000 1.123 126 T CB -0.197 68.660 68.868 -0.018 0.000 0.856 126 T HN 0.530 nan 8.240 nan 0.000 0.499 127 S N -0.685 114.998 115.700 -0.028 0.000 2.568 127 S HA 0.491 4.965 4.470 0.007 0.000 0.232 127 S C 1.571 176.156 174.600 -0.025 0.000 0.975 127 S CA 0.427 58.613 58.200 -0.025 0.000 0.949 127 S CB 0.384 63.568 63.200 -0.028 0.000 0.829 127 S HN 0.613 nan 8.310 nan 0.000 0.479 128 G N 0.111 108.896 108.800 -0.026 0.000 2.213 128 G HA2 -0.110 3.854 3.960 0.007 0.000 0.236 128 G HA3 -0.110 3.854 3.960 0.007 0.000 0.236 128 G C 0.451 175.330 174.900 -0.034 0.000 0.991 128 G CA -0.251 44.836 45.100 -0.020 0.000 0.629 128 G HN 1.131 nan 8.290 nan 0.000 0.517 129 G N -0.442 108.323 108.800 -0.059 0.000 2.477 129 G HA2 0.788 4.752 3.960 0.007 0.000 0.304 129 G HA3 0.788 4.752 3.960 0.007 0.000 0.304 129 G C -0.180 174.635 174.900 -0.143 0.000 1.175 129 G CA 0.143 45.194 45.100 -0.081 0.000 0.907 129 G HN 1.651 nan 8.290 nan 0.000 0.509 130 A N 0.522 123.241 122.820 -0.169 0.000 2.599 130 A HA 0.674 4.998 4.320 0.007 0.000 0.281 130 A C -0.336 177.090 177.584 -0.264 0.000 1.137 130 A CA -0.418 51.434 52.037 -0.308 0.000 0.767 130 A CB 1.175 19.978 19.000 -0.329 0.000 1.266 130 A HN 0.651 nan 8.150 nan 0.000 0.420 131 S N 0.893 116.430 115.700 -0.272 0.000 2.478 131 S HA 0.622 5.096 4.470 0.007 0.000 0.312 131 S C -0.320 174.141 174.600 -0.231 0.000 1.094 131 S CA -0.448 57.617 58.200 -0.224 0.000 1.081 131 S CB 1.503 64.600 63.200 -0.171 0.000 1.007 131 S HN 0.665 nan 8.310 nan 0.000 0.475 132 V N 4.115 123.890 119.914 -0.230 0.000 2.384 132 V HA 0.516 4.640 4.120 0.007 0.000 0.287 132 V C -0.251 175.833 176.094 -0.017 0.000 1.020 132 V CA -0.675 61.560 62.300 -0.109 0.000 0.850 132 V CB 1.407 33.175 31.823 -0.091 0.000 0.987 132 V HN 0.643 nan 8.190 nan 0.000 0.436 133 V N 3.577 123.539 119.914 0.080 0.000 2.581 133 V HA 0.560 4.684 4.120 0.007 0.000 0.303 133 V C -0.219 175.958 176.094 0.138 0.000 1.041 133 V CA -0.484 61.825 62.300 0.015 0.000 0.907 133 V CB 1.881 33.527 31.823 -0.295 0.000 0.994 133 V HN 1.016 nan 8.190 nan 0.000 0.442 134 c N 5.570 124.184 118.600 0.023 0.000 2.481 134 c HA 0.740 5.314 4.570 0.007 0.000 0.324 134 c C -1.134 172.903 174.090 -0.088 0.000 1.170 134 c CA -0.640 55.687 56.329 -0.004 0.000 1.361 134 c CB 0.178 42.666 42.510 -0.036 0.000 1.977 134 c HN 0.670 nan 8.230 nan 0.000 0.459 135 F N 6.367 126.445 119.950 0.213 0.000 2.436 135 F HA 0.613 5.141 4.527 0.002 0.000 0.340 135 F C 0.171 176.037 175.800 0.110 0.000 1.113 135 F CA -1.129 56.965 58.000 0.158 0.000 1.022 135 F CB 1.395 40.520 39.000 0.207 0.000 1.128 135 F HN 0.253 nan 8.300 nan 0.000 0.466 136 L N 4.217 125.637 121.223 0.328 0.000 2.387 136 L HA 0.363 4.707 4.340 0.007 0.000 0.259 136 L C -0.513 176.602 176.870 0.408 0.000 1.050 136 L CA -0.202 54.802 54.840 0.274 0.000 0.922 136 L CB 0.166 42.329 42.059 0.174 0.000 1.280 136 L HN 0.644 nan 8.230 nan 0.000 0.449 137 N N 1.805 120.677 118.700 0.287 0.000 2.489 137 N HA 0.237 4.981 4.740 0.007 0.000 0.284 137 N C -0.011 175.593 175.510 0.157 0.000 1.158 137 N CA -0.746 52.411 53.050 0.178 0.000 0.965 137 N CB 0.624 39.160 38.487 0.081 0.000 1.195 137 N HN 0.390 nan 8.380 nan 0.000 0.506 138 N N 0.134 118.841 118.700 0.011 0.000 2.689 138 N HA -0.227 4.517 4.740 0.007 0.000 0.263 138 N C -1.351 174.194 175.510 0.057 0.000 0.987 138 N CA 0.627 53.661 53.050 -0.026 0.000 0.782 138 N CB -1.379 37.110 38.487 0.003 0.000 0.903 138 N HN 0.365 nan 8.380 nan 0.000 0.547 139 F N -1.877 118.125 119.950 0.086 0.000 2.557 139 F HA 0.858 5.388 4.527 0.005 0.000 0.336 139 F C -0.198 175.768 175.800 0.277 0.000 1.058 139 F CA -1.673 56.362 58.000 0.057 0.000 0.988 139 F CB 1.199 40.070 39.000 -0.214 0.000 1.275 139 F HN 0.026 nan 8.300 nan 0.000 0.488 140 Y N 1.664 122.266 120.300 0.503 0.000 2.521 140 Y HA 0.479 5.032 4.550 0.006 0.000 0.328 140 Y C -3.045 173.207 175.900 0.587 0.000 1.151 140 Y CA -2.230 56.170 58.100 0.500 0.000 1.054 140 Y CB 2.179 40.773 38.460 0.224 0.000 1.338 140 Y HN 0.577 nan 8.280 nan 0.000 0.453 141 P HA 0.191 nan 4.420 nan 0.000 0.279 141 P C -0.242 177.157 177.300 0.166 0.000 1.282 141 P CA -0.026 62.781 63.100 -0.487 0.000 0.788 141 P CB 1.529 32.956 31.700 -0.455 0.000 1.139 142 K N -0.603 119.737 120.400 -0.099 0.000 2.000 142 K HA -0.133 4.191 4.320 0.007 0.000 0.218 142 K C 0.393 177.073 176.600 0.133 0.000 1.053 142 K CA 1.418 57.556 56.287 -0.248 0.000 0.946 142 K CB -0.949 31.184 32.500 -0.610 0.000 0.723 142 K HN 0.523 nan 8.250 nan 0.000 0.446 143 D N 1.283 121.676 120.400 -0.011 0.000 2.982 143 D HA -0.083 4.561 4.640 0.007 0.000 0.222 143 D C -0.178 176.182 176.300 0.100 0.000 1.124 143 D CA 1.185 55.185 54.000 0.001 0.000 0.810 143 D CB 0.065 40.827 40.800 -0.063 0.000 1.152 143 D HN 0.197 nan 8.370 nan 0.000 0.538 144 I N 1.964 122.597 120.570 0.105 0.000 2.785 144 I HA 0.159 4.333 4.170 0.007 0.000 0.293 144 I C -1.649 174.542 176.117 0.124 0.000 1.446 144 I CA -0.758 60.589 61.300 0.078 0.000 1.028 144 I CB 2.288 40.212 38.000 -0.126 0.000 1.349 144 I HN 0.080 nan 8.210 nan 0.000 0.438 145 N N 5.719 124.452 118.700 0.055 0.000 2.531 145 N HA 0.541 5.285 4.740 0.007 0.000 0.268 145 N C -1.649 173.865 175.510 0.007 0.000 1.023 145 N CA -0.331 52.760 53.050 0.069 0.000 0.896 145 N CB 1.713 40.224 38.487 0.041 0.000 1.233 145 N HN 0.280 nan 8.380 nan 0.000 0.512 146 V N 2.699 122.617 119.914 0.006 0.000 2.863 146 V HA 0.541 4.665 4.120 0.007 0.000 0.307 146 V C 0.151 176.203 176.094 -0.070 0.000 1.061 146 V CA -0.550 61.696 62.300 -0.090 0.000 1.024 146 V CB 1.499 33.239 31.823 -0.139 0.000 1.049 146 V HN 0.652 nan 8.190 nan 0.000 0.471 147 K N 1.867 122.168 120.400 -0.164 0.000 2.550 147 K HA 0.352 4.676 4.320 0.007 0.000 0.252 147 K C -2.253 174.240 176.600 -0.178 0.000 0.943 147 K CA -0.578 55.659 56.287 -0.083 0.000 0.806 147 K CB 1.575 34.047 32.500 -0.045 0.000 1.289 147 K HN 0.619 nan 8.250 nan 0.000 0.435 148 W N 3.704 125.003 121.300 -0.003 0.000 2.433 148 W HA 0.436 5.098 4.660 0.004 0.000 0.315 148 W C -0.170 176.330 176.519 -0.031 0.000 1.087 148 W CA -0.486 56.858 57.345 -0.002 0.000 1.205 148 W CB 1.475 30.946 29.460 0.018 0.000 1.288 148 W HN 0.182 nan 8.180 nan 0.000 0.504 149 K N 4.600 125.103 120.400 0.172 0.000 2.413 149 K HA 0.515 4.839 4.320 0.007 0.000 0.257 149 K C -0.877 175.709 176.600 -0.023 0.000 0.946 149 K CA -0.773 55.537 56.287 0.039 0.000 0.823 149 K CB 1.847 34.331 32.500 -0.026 0.000 1.109 149 K HN 0.370 nan 8.250 nan 0.000 0.427 150 I N 2.954 123.438 120.570 -0.143 0.000 2.339 150 I HA 0.075 4.249 4.170 0.007 0.000 0.290 150 I C -0.286 175.602 176.117 -0.380 0.000 0.994 150 I CA -0.384 60.682 61.300 -0.389 0.000 1.191 150 I CB 1.340 39.028 38.000 -0.519 0.000 1.343 150 I HN 0.667 nan 8.210 nan 0.000 0.458 151 D N 5.542 125.716 120.400 -0.377 0.000 2.708 151 D HA -0.203 4.441 4.640 0.007 0.000 0.236 151 D C 1.162 177.370 176.300 -0.153 0.000 1.146 151 D CA 1.655 55.517 54.000 -0.231 0.000 0.662 151 D CB -0.769 39.936 40.800 -0.158 0.000 1.059 151 D HN 1.138 nan 8.370 nan 0.000 0.428 152 G N -1.739 106.977 108.800 -0.139 0.000 2.253 152 G HA2 -0.315 3.649 3.960 0.007 0.000 0.251 152 G HA3 -0.315 3.649 3.960 0.007 0.000 0.251 152 G C 0.433 175.287 174.900 -0.076 0.000 0.998 152 G CA 0.524 45.569 45.100 -0.091 0.000 0.621 152 G HN 0.615 nan 8.290 nan 0.000 0.524 153 S N 1.137 116.780 115.700 -0.096 0.000 2.541 153 S HA 0.543 5.017 4.470 0.007 0.000 0.283 153 S C 0.119 174.687 174.600 -0.052 0.000 1.196 153 S CA -0.673 57.484 58.200 -0.072 0.000 1.062 153 S CB 1.903 65.052 63.200 -0.085 0.000 1.009 153 S HN 0.455 nan 8.310 nan 0.000 0.502 154 E N 1.707 121.895 120.200 -0.020 0.000 2.404 154 E HA 0.222 4.576 4.350 0.007 0.000 0.261 154 E C 0.068 176.679 176.600 0.018 0.000 1.074 154 E CA -0.033 56.376 56.400 0.015 0.000 0.917 154 E CB 0.568 30.280 29.700 0.021 0.000 0.965 154 E HN 0.274 nan 8.360 nan 0.000 0.433 155 R N 1.568 122.106 120.500 0.063 0.000 2.522 155 R HA 0.102 4.446 4.340 0.007 0.000 0.283 155 R C -0.346 176.000 176.300 0.077 0.000 1.074 155 R CA -0.101 56.025 56.100 0.044 0.000 0.925 155 R CB 1.101 31.409 30.300 0.013 0.000 1.205 155 R HN 0.644 nan 8.270 nan 0.000 0.436 156 Q N 0.880 120.709 119.800 0.048 0.000 2.350 156 Q HA 0.201 4.545 4.340 0.007 0.000 0.225 156 Q C -0.248 175.769 176.000 0.029 0.000 0.878 156 Q CA -0.074 55.763 55.803 0.057 0.000 0.935 156 Q CB 0.723 29.492 28.738 0.053 0.000 1.099 156 Q HN 0.431 nan 8.270 nan 0.000 0.527 157 N N 0.893 119.597 118.700 0.007 0.000 2.514 157 N HA 0.206 4.950 4.740 0.007 0.000 0.277 157 N C 0.538 176.024 175.510 -0.039 0.000 1.126 157 N CA 0.826 53.872 53.050 -0.006 0.000 0.978 157 N CB 1.333 39.819 38.487 -0.002 0.000 1.106 157 N HN 0.340 nan 8.380 nan 0.000 0.461 158 G N 0.322 109.097 108.800 -0.042 0.000 2.182 158 G HA2 -0.218 3.746 3.960 0.007 0.000 0.248 158 G HA3 -0.218 3.746 3.960 0.007 0.000 0.248 158 G C -0.536 174.286 174.900 -0.129 0.000 1.042 158 G CA -0.190 44.863 45.100 -0.077 0.000 0.775 158 G HN 0.445 nan 8.290 nan 0.000 0.501 159 V N 0.364 120.231 119.914 -0.079 0.000 2.350 159 V HA 0.774 4.898 4.120 0.007 0.000 0.285 159 V C 0.462 176.558 176.094 0.003 0.000 1.014 159 V CA -0.227 62.033 62.300 -0.067 0.000 0.831 159 V CB 1.490 33.332 31.823 0.032 0.000 1.000 159 V HN 1.213 nan 8.190 nan 0.000 0.433 160 A N 5.269 128.084 122.820 -0.008 0.000 2.273 160 A HA 0.734 5.058 4.320 0.007 0.000 0.315 160 A C -0.189 177.396 177.584 0.003 0.000 1.256 160 A CA -0.655 51.388 52.037 0.010 0.000 0.851 160 A CB 0.416 19.413 19.000 -0.004 0.000 1.172 160 A HN 0.705 nan 8.150 nan 0.000 0.508 161 N N 0.797 119.488 118.700 -0.015 0.000 2.466 161 N HA 0.597 5.341 4.740 0.007 0.000 0.294 161 N C -0.874 174.513 175.510 -0.206 0.000 1.129 161 N CA -0.169 52.780 53.050 -0.168 0.000 0.931 161 N CB 1.874 40.189 38.487 -0.287 0.000 1.193 161 N HN 0.496 nan 8.380 nan 0.000 0.500 162 S N 0.615 116.091 115.700 -0.375 0.000 2.614 162 S HA 0.593 5.067 4.470 0.007 0.000 0.275 162 S C -1.931 172.515 174.600 -0.258 0.000 1.161 162 S CA -0.762 57.326 58.200 -0.187 0.000 0.969 162 S CB 0.276 63.471 63.200 -0.008 0.000 1.059 162 S HN 0.443 nan 8.310 nan 0.000 0.482 163 W N 2.378 123.748 121.300 0.117 0.000 2.689 163 W HA 0.617 5.282 4.660 0.009 0.000 0.340 163 W C 0.503 177.087 176.519 0.110 0.000 1.060 163 W CA -0.875 56.546 57.345 0.128 0.000 1.218 163 W CB 0.322 29.850 29.460 0.113 0.000 1.410 163 W HN 0.619 nan 8.180 nan 0.000 0.528 164 T N -0.801 113.953 114.554 0.334 0.000 2.902 164 T HA 0.812 5.166 4.350 0.007 0.000 0.280 164 T C 0.227 175.096 174.700 0.282 0.000 0.992 164 T CA -0.766 61.471 62.100 0.228 0.000 1.015 164 T CB 1.313 70.260 68.868 0.132 0.000 1.044 164 T HN 0.684 nan 8.240 nan 0.000 0.520 165 A N 0.882 123.826 122.820 0.207 0.000 2.272 165 A HA 0.433 4.757 4.320 0.007 0.000 0.275 165 A C 0.490 178.182 177.584 0.180 0.000 1.096 165 A CA -0.749 51.430 52.037 0.236 0.000 0.822 165 A CB -0.083 19.003 19.000 0.143 0.000 1.088 165 A HN 0.983 nan 8.150 nan 0.000 0.495 166 Q N 0.045 119.936 119.800 0.151 0.000 2.304 166 Q HA 0.016 4.360 4.340 0.007 0.000 0.301 166 Q C -0.357 175.538 176.000 -0.174 0.000 1.063 166 Q CA 0.265 55.873 55.803 -0.326 0.000 0.947 166 Q CB 0.279 28.869 28.738 -0.248 0.000 1.201 166 Q HN 0.718 nan 8.270 nan 0.000 0.389 167 D N 1.220 121.480 120.400 -0.233 0.000 2.399 167 D HA 0.009 4.653 4.640 0.007 0.000 0.241 167 D C -0.337 175.904 176.300 -0.099 0.000 1.133 167 D CA 0.193 54.114 54.000 -0.132 0.000 0.890 167 D CB 0.901 41.619 40.800 -0.137 0.000 1.201 167 D HN 0.463 nan 8.370 nan 0.000 0.432 168 S N 2.073 117.737 115.700 -0.060 0.000 2.685 168 S HA 0.128 4.602 4.470 0.007 0.000 0.240 168 S C 0.649 175.222 174.600 -0.046 0.000 0.967 168 S CA -0.164 58.011 58.200 -0.043 0.000 1.009 168 S CB 0.023 63.210 63.200 -0.022 0.000 0.776 168 S HN 0.439 nan 8.310 nan 0.000 0.467 169 K N 0.621 120.984 120.400 -0.062 0.000 2.763 169 K HA 0.063 4.387 4.320 0.007 0.000 0.207 169 K C 0.398 176.955 176.600 -0.073 0.000 1.532 169 K CA 0.664 56.917 56.287 -0.056 0.000 1.059 169 K CB -0.023 32.449 32.500 -0.048 0.000 1.854 169 K HN 0.230 nan 8.250 nan 0.000 0.497 170 D N 0.054 120.401 120.400 -0.089 0.000 2.369 170 D HA 0.105 4.749 4.640 0.007 0.000 0.211 170 D C -0.083 176.122 176.300 -0.158 0.000 1.077 170 D CA 0.054 53.990 54.000 -0.106 0.000 0.842 170 D CB 0.757 41.505 40.800 -0.087 0.000 0.947 170 D HN -0.035 nan 8.370 nan 0.000 0.509 171 S N -0.874 114.721 115.700 -0.174 0.000 3.476 171 S HA -0.199 4.275 4.470 0.007 0.000 0.309 171 S C 0.589 175.008 174.600 -0.301 0.000 1.222 171 S CA 1.057 59.114 58.200 -0.238 0.000 0.922 171 S CB -2.422 60.621 63.200 -0.260 0.000 1.023 171 S HN 0.849 nan 8.310 nan 0.000 0.591 172 T N -1.699 112.692 114.554 -0.271 0.000 2.910 172 T HA 0.781 5.135 4.350 0.007 0.000 0.279 172 T C -0.028 174.354 174.700 -0.529 0.000 0.989 172 T CA -0.602 61.347 62.100 -0.251 0.000 0.968 172 T CB 1.049 69.837 68.868 -0.133 0.000 1.135 172 T HN 0.189 nan 8.240 nan 0.000 0.562 173 Y N -1.032 119.091 120.300 -0.295 0.000 2.730 173 Y HA 0.720 5.274 4.550 0.006 0.000 0.325 173 Y C 0.523 176.053 175.900 -0.617 0.000 1.132 173 Y CA -0.825 57.026 58.100 -0.416 0.000 1.206 173 Y CB 2.319 40.497 38.460 -0.469 0.000 1.390 173 Y HN 0.812 nan 8.280 nan 0.000 0.555 174 S N 0.955 116.550 115.700 -0.176 0.000 2.565 174 S HA 0.641 5.115 4.470 0.007 0.000 0.274 174 S C -1.511 173.218 174.600 0.216 0.000 1.144 174 S CA -0.941 57.247 58.200 -0.019 0.000 0.849 174 S CB 1.644 64.846 63.200 0.003 0.000 1.103 174 S HN 0.611 nan 8.310 nan 0.000 0.455 175 M N 0.890 120.662 119.600 0.288 0.000 2.569 175 M HA 0.812 5.296 4.480 0.007 0.000 0.279 175 M C -1.584 174.803 176.300 0.146 0.000 1.253 175 M CA -0.498 54.882 55.300 0.133 0.000 0.867 175 M CB 2.223 34.795 32.600 -0.046 0.000 1.727 175 M HN 0.590 nan 8.290 nan 0.000 0.467 176 S N 1.198 116.936 115.700 0.063 0.000 2.521 176 S HA 0.734 5.208 4.470 0.007 0.000 0.295 176 S C -0.970 173.629 174.600 -0.003 0.000 1.098 176 S CA -0.673 57.624 58.200 0.162 0.000 0.999 176 S CB 1.894 65.293 63.200 0.331 0.000 1.034 176 S HN 0.807 nan 8.310 nan 0.000 0.483 177 S N 1.645 117.373 115.700 0.047 0.000 2.478 177 S HA 0.705 5.179 4.470 0.007 0.000 0.312 177 S C -0.912 173.834 174.600 0.243 0.000 1.094 177 S CA -0.391 57.900 58.200 0.152 0.000 1.081 177 S CB 0.882 64.233 63.200 0.252 0.000 1.007 177 S HN 0.807 nan 8.310 nan 0.000 0.475 178 T N 5.275 119.895 114.554 0.111 0.000 2.812 178 T HA 0.481 4.835 4.350 0.007 0.000 0.282 178 T C -1.092 173.492 174.700 -0.192 0.000 0.990 178 T CA -0.459 61.626 62.100 -0.025 0.000 0.960 178 T CB 1.139 69.971 68.868 -0.060 0.000 0.948 178 T HN 0.512 nan 8.240 nan 0.000 0.438 179 L N 3.865 124.814 121.223 -0.456 0.000 2.296 179 L HA 0.687 5.031 4.340 0.007 0.000 0.286 179 L C -0.422 176.232 176.870 -0.360 0.000 1.023 179 L CA 0.027 54.492 54.840 -0.625 0.000 0.812 179 L CB 1.285 42.561 42.059 -1.306 0.000 1.223 179 L HN 0.629 nan 8.230 nan 0.000 0.421 180 T N 6.487 120.900 114.554 -0.235 0.000 2.792 180 T HA 0.733 5.087 4.350 0.007 0.000 0.280 180 T C -0.378 174.265 174.700 -0.095 0.000 0.990 180 T CA -0.433 61.576 62.100 -0.152 0.000 0.960 180 T CB 0.969 69.771 68.868 -0.110 0.000 0.939 180 T HN 0.507 nan 8.240 nan 0.000 0.439 181 L N 1.771 122.954 121.223 -0.066 0.000 2.359 181 L HA 0.674 5.018 4.340 0.007 0.000 0.256 181 L C 0.731 177.605 176.870 0.007 0.000 1.026 181 L CA -1.421 53.423 54.840 0.006 0.000 0.828 181 L CB 2.166 44.287 42.059 0.102 0.000 1.406 181 L HN 0.680 nan 8.230 nan 0.000 0.413 182 T N -3.045 111.532 114.554 0.038 0.000 2.828 182 T HA 0.137 4.491 4.350 0.007 0.000 0.290 182 T C 0.821 175.562 174.700 0.069 0.000 1.019 182 T CA -0.474 61.645 62.100 0.031 0.000 1.031 182 T CB 1.506 70.394 68.868 0.034 0.000 1.001 182 T HN 0.774 nan 8.240 nan 0.000 0.531 183 K N 0.455 120.886 120.400 0.050 0.000 2.097 183 K HA -0.173 4.151 4.320 0.007 0.000 0.206 183 K C 1.350 178.033 176.600 0.140 0.000 1.049 183 K CA 1.757 58.100 56.287 0.093 0.000 0.933 183 K CB -0.285 32.245 32.500 0.050 0.000 0.717 183 K HN 0.627 nan 8.250 nan 0.000 0.442 184 D N 0.679 121.131 120.400 0.088 0.000 2.084 184 D HA -0.185 4.459 4.640 0.007 0.000 0.194 184 D C 1.829 178.178 176.300 0.083 0.000 0.990 184 D CA 1.300 55.341 54.000 0.068 0.000 0.826 184 D CB -0.264 40.559 40.800 0.040 0.000 0.971 184 D HN 0.317 nan 8.370 nan 0.000 0.453 185 E N -0.039 120.226 120.200 0.108 0.000 2.038 185 E HA -0.233 4.121 4.350 0.007 0.000 0.195 185 E C 2.100 178.837 176.600 0.227 0.000 1.000 185 E CA 1.060 57.546 56.400 0.143 0.000 0.803 185 E CB -0.675 29.116 29.700 0.152 0.000 0.750 185 E HN 0.366 nan 8.360 nan 0.000 0.448 186 Y N 1.433 121.812 120.300 0.131 0.000 2.053 186 Y HA -0.216 4.337 4.550 0.006 0.000 0.277 186 Y C 1.823 177.845 175.900 0.204 0.000 1.159 186 Y CA 2.489 60.702 58.100 0.188 0.000 1.125 186 Y CB -0.353 38.150 38.460 0.073 0.000 0.969 186 Y HN 0.165 nan 8.280 nan 0.000 0.492 187 E N -0.148 120.095 120.200 0.072 0.000 2.515 187 E HA -0.146 4.208 4.350 0.007 0.000 0.201 187 E C 1.677 178.226 176.600 -0.085 0.000 1.071 187 E CA 0.587 56.966 56.400 -0.036 0.000 0.880 187 E CB -0.092 29.644 29.700 0.059 0.000 0.828 187 E HN 0.626 nan 8.360 nan 0.000 0.540 188 R N -0.446 119.971 120.500 -0.137 0.000 2.362 188 R HA 0.135 4.479 4.340 0.007 0.000 0.227 188 R C 0.375 176.417 176.300 -0.431 0.000 0.905 188 R CA 0.014 55.952 56.100 -0.269 0.000 1.067 188 R CB 0.291 30.399 30.300 -0.319 0.000 1.078 188 R HN 0.051 nan 8.270 nan 0.000 0.516 189 H N -0.122 118.885 119.070 -0.104 0.000 2.670 189 H HA 0.274 4.834 4.556 0.006 0.000 0.361 189 H C -0.277 174.931 175.328 -0.199 0.000 1.169 189 H CA -0.861 55.076 56.048 -0.184 0.000 1.198 189 H CB 2.100 31.698 29.762 -0.273 0.000 1.700 189 H HN 0.008 nan 8.280 nan 0.000 0.542 190 N N 0.014 118.646 118.700 -0.113 0.000 2.419 190 N HA -0.053 4.691 4.740 0.007 0.000 0.216 190 N C -0.289 175.111 175.510 -0.183 0.000 1.118 190 N CA 0.240 53.232 53.050 -0.096 0.000 0.850 190 N CB 1.007 39.457 38.487 -0.061 0.000 1.292 190 N HN 0.293 nan 8.380 nan 0.000 0.467 191 S N 0.123 115.609 115.700 -0.356 0.000 2.451 191 S HA 0.490 4.964 4.470 0.007 0.000 0.301 191 S C -1.631 172.553 174.600 -0.694 0.000 1.116 191 S CA -0.397 57.567 58.200 -0.392 0.000 1.093 191 S CB 0.286 63.339 63.200 -0.245 0.000 1.017 191 S HN 0.176 nan 8.310 nan 0.000 0.482 192 Y N 2.308 122.314 120.300 -0.489 0.000 2.326 192 Y HA 0.386 4.941 4.550 0.009 0.000 0.329 192 Y C 0.445 176.266 175.900 -0.131 0.000 0.973 192 Y CA -0.648 57.267 58.100 -0.309 0.000 1.162 192 Y CB 2.078 40.256 38.460 -0.471 0.000 1.147 192 Y HN 0.440 nan 8.280 nan 0.000 0.456 193 T N 2.720 117.325 114.554 0.086 0.000 2.829 193 T HA 0.300 4.654 4.350 0.007 0.000 0.280 193 T C -1.156 173.456 174.700 -0.146 0.000 0.999 193 T CA -0.522 61.574 62.100 -0.008 0.000 0.983 193 T CB 1.067 69.899 68.868 -0.060 0.000 0.968 193 T HN 0.721 nan 8.240 nan 0.000 0.446 194 c N 4.296 122.703 118.600 -0.323 0.000 2.264 194 c HA 0.562 5.136 4.570 0.007 0.000 0.322 194 c C 0.127 173.992 174.090 -0.376 0.000 1.210 194 c CA -0.576 55.341 56.329 -0.686 0.000 1.539 194 c CB -1.042 41.033 42.510 -0.724 0.000 2.167 194 c HN 1.002 nan 8.230 nan 0.000 0.463 195 E N 4.192 124.191 120.200 -0.335 0.000 2.113 195 E HA 0.644 4.998 4.350 0.007 0.000 0.273 195 E C -0.407 176.084 176.600 -0.181 0.000 0.924 195 E CA -0.184 56.097 56.400 -0.198 0.000 0.764 195 E CB 1.313 30.932 29.700 -0.135 0.000 1.104 195 E HN 0.895 nan 8.360 nan 0.000 0.406 196 A N 3.424 126.156 122.820 -0.147 0.000 2.325 196 A HA 0.594 4.919 4.320 0.007 0.000 0.333 196 A C -0.441 177.095 177.584 -0.079 0.000 1.155 196 A CA -0.578 51.382 52.037 -0.128 0.000 0.814 196 A CB 1.823 20.734 19.000 -0.149 0.000 1.206 196 A HN 0.497 nan 8.150 nan 0.000 0.482 197 T N 0.708 115.228 114.554 -0.057 0.000 2.985 197 T HA 0.508 4.862 4.350 0.007 0.000 0.315 197 T C -1.254 173.457 174.700 0.018 0.000 1.001 197 T CA -0.346 61.742 62.100 -0.019 0.000 1.016 197 T CB 0.034 68.888 68.868 -0.023 0.000 0.993 197 T HN 0.865 nan 8.240 nan 0.000 0.454 198 H N 2.917 121.929 119.070 -0.096 0.000 2.621 198 H HA 0.510 5.071 4.556 0.008 0.000 0.360 198 H C 1.214 176.516 175.328 -0.042 0.000 1.163 198 H CA -0.850 55.139 56.048 -0.098 0.000 1.194 198 H CB 1.936 31.617 29.762 -0.135 0.000 1.649 198 H HN 0.627 nan 8.280 nan 0.000 0.532 199 K N 0.199 120.327 120.400 -0.453 0.000 2.519 199 K HA -0.089 4.235 4.320 0.007 0.000 0.196 199 K C 0.935 177.450 176.600 -0.142 0.000 1.041 199 K CA 1.672 57.799 56.287 -0.267 0.000 0.954 199 K CB -0.274 32.059 32.500 -0.279 0.000 0.774 199 K HN 0.544 nan 8.250 nan 0.000 0.480 200 T N -2.634 111.885 114.554 -0.059 0.000 3.194 200 T HA 0.083 4.437 4.350 0.007 0.000 0.251 200 T C 0.271 175.018 174.700 0.078 0.000 1.132 200 T CA -0.136 62.023 62.100 0.097 0.000 1.028 200 T CB -0.151 68.884 68.868 0.279 0.000 0.976 200 T HN 0.185 nan 8.240 nan 0.000 0.535 201 S N 0.225 115.952 115.700 0.044 0.000 2.548 201 S HA 0.390 4.864 4.470 0.007 0.000 0.278 201 S C 0.905 175.512 174.600 0.011 0.000 1.150 201 S CA -0.051 58.168 58.200 0.033 0.000 0.907 201 S CB 1.301 64.527 63.200 0.043 0.000 1.108 201 S HN 0.361 nan 8.310 nan 0.000 0.459 202 T N 0.762 115.320 114.554 0.006 0.000 2.995 202 T HA 0.145 4.499 4.350 0.007 0.000 0.269 202 T C 0.838 175.536 174.700 -0.003 0.000 1.091 202 T CA 0.943 63.042 62.100 -0.001 0.000 1.128 202 T CB -0.491 68.376 68.868 -0.001 0.000 0.891 202 T HN 0.898 nan 8.240 nan 0.000 0.492 203 S N 2.158 117.857 115.700 -0.001 0.000 2.501 203 S HA 0.617 5.091 4.470 0.007 0.000 0.301 203 S C -2.976 171.619 174.600 -0.008 0.000 1.096 203 S CA -1.861 56.336 58.200 -0.006 0.000 1.063 203 S CB 1.582 64.779 63.200 -0.005 0.000 1.042 203 S HN 0.180 nan 8.310 nan 0.000 0.494 204 P HA 0.098 nan 4.420 nan 0.000 0.264 204 P C -0.598 176.684 177.300 -0.030 0.000 1.193 204 P CA -0.246 62.838 63.100 -0.026 0.000 0.763 204 P CB 0.406 32.084 31.700 -0.036 0.000 0.810 205 V N 4.823 124.716 119.914 -0.036 0.000 2.455 205 V HA 0.148 4.272 4.120 0.007 0.000 0.273 205 V C 0.859 176.916 176.094 -0.062 0.000 1.045 205 V CA -0.152 62.124 62.300 -0.039 0.000 0.976 205 V CB 0.832 32.630 31.823 -0.041 0.000 0.993 205 V HN 0.480 nan 8.190 nan 0.000 0.475 206 V N 2.934 122.816 119.914 -0.054 0.000 2.588 206 V HA 0.767 4.891 4.120 0.007 0.000 0.304 206 V C -0.618 175.443 176.094 -0.055 0.000 1.042 206 V CA -0.959 61.299 62.300 -0.069 0.000 0.877 206 V CB 2.087 33.873 31.823 -0.061 0.000 0.996 206 V HN 0.624 nan 8.190 nan 0.000 0.425 207 K N 2.535 122.893 120.400 -0.069 0.000 2.292 207 K HA 0.813 5.137 4.320 0.007 0.000 0.257 207 K C -0.635 175.967 176.600 0.003 0.000 0.940 207 K CA -0.199 56.068 56.287 -0.034 0.000 0.811 207 K CB 1.940 34.410 32.500 -0.051 0.000 1.120 207 K HN 0.938 nan 8.250 nan 0.000 0.428 208 S N 1.908 117.642 115.700 0.057 0.000 2.651 208 S HA 0.863 5.337 4.470 0.007 0.000 0.279 208 S C -1.861 172.873 174.600 0.223 0.000 1.148 208 S CA -0.723 57.535 58.200 0.096 0.000 0.837 208 S CB 0.762 63.965 63.200 0.007 0.000 1.138 208 S HN 0.437 nan 8.310 nan 0.000 0.478 209 F N 0.460 120.470 119.950 0.100 0.000 2.654 209 F HA 0.625 5.161 4.527 0.014 0.000 0.314 209 F C -1.629 174.262 175.800 0.151 0.000 1.116 209 F CA -0.951 57.110 58.000 0.102 0.000 1.017 209 F CB 0.340 39.398 39.000 0.096 0.000 1.285 209 F HN 0.480 nan 8.300 nan 0.000 0.448 210 N N 2.852 121.642 118.700 0.150 0.000 2.430 210 N HA 0.430 5.174 4.740 0.007 0.000 0.292 210 N C 0.546 176.200 175.510 0.240 0.000 1.051 210 N CA -1.056 52.032 53.050 0.063 0.000 0.917 210 N CB 2.073 40.586 38.487 0.044 0.000 1.164 210 N HN 0.776 nan 8.380 nan 0.000 0.484 211 R N 1.618 122.236 120.500 0.196 0.000 2.120 211 R HA -0.118 4.226 4.340 0.007 0.000 0.234 211 R C 0.528 176.928 176.300 0.166 0.000 1.123 211 R CA 1.331 57.586 56.100 0.258 0.000 0.975 211 R CB -0.130 30.250 30.300 0.134 0.000 0.866 211 R HN 0.713 nan 8.270 nan 0.000 0.446 212 N N 0.514 119.276 118.700 0.102 0.000 2.466 212 N HA -0.061 4.683 4.740 0.007 0.000 0.211 212 N C -0.987 174.571 175.510 0.081 0.000 1.256 212 N CA 0.362 53.456 53.050 0.074 0.000 0.840 212 N CB 0.223 38.735 38.487 0.042 0.000 1.079 212 N HN 0.230 nan 8.380 nan 0.000 0.466 213 E N 0.153 120.421 120.200 0.115 0.000 2.437 213 E HA 0.217 4.571 4.350 0.007 0.000 0.238 213 E C -0.371 176.288 176.600 0.099 0.000 0.969 213 E CA -0.728 55.732 56.400 0.101 0.000 0.759 213 E CB 0.812 30.578 29.700 0.111 0.000 1.283 213 E HN 0.214 nan 8.360 nan 0.000 0.416 214 C N 0.000 119.344 119.300 0.073 0.000 2.653 214 C HA 0.000 4.464 4.460 0.007 0.000 0.325 214 C CA 0.000 59.053 59.018 0.058 0.000 1.963 214 C CB 0.000 27.765 27.740 0.042 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568