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 2r1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSEXXXGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 0.748 121.335 120.570 0.028 0.000 2.328 2 I HA 0.323 4.364 4.170 -0.214 0.000 0.287 2 I C -0.219 175.908 176.117 0.017 0.000 1.012 2 I CA -1.071 60.240 61.300 0.019 0.000 1.195 2 I CB 1.595 39.607 38.000 0.021 0.000 1.350 2 I HN 0.089 nan 8.210 nan 0.000 0.464 3 V N 7.202 127.128 119.914 0.019 0.000 2.432 3 V HA 0.339 4.330 4.120 -0.214 0.000 0.275 3 V C 0.396 176.507 176.094 0.029 0.000 1.043 3 V CA -0.344 61.972 62.300 0.027 0.000 0.925 3 V CB 1.230 33.070 31.823 0.029 0.000 0.985 3 V HN 0.578 nan 8.190 nan 0.000 0.466 4 M N 3.919 123.541 119.600 0.035 0.000 2.268 4 M HA 0.527 4.878 4.480 -0.214 0.000 0.344 4 M C -0.293 176.044 176.300 0.062 0.000 1.106 4 M CA -0.068 55.255 55.300 0.037 0.000 1.010 4 M CB 1.435 34.045 32.600 0.016 0.000 1.649 4 M HN 0.574 nan 8.290 nan 0.000 0.443 5 S N 2.568 118.308 115.700 0.067 0.000 2.538 5 S HA 0.629 4.971 4.470 -0.214 0.000 0.288 5 S C -0.719 173.939 174.600 0.095 0.000 1.108 5 S CA -0.831 57.416 58.200 0.079 0.000 0.971 5 S CB 2.519 65.760 63.200 0.068 0.000 1.041 5 S HN 0.590 nan 8.310 nan 0.000 0.483 6 Q N 0.919 120.784 119.800 0.108 0.000 2.351 6 Q HA 0.786 4.997 4.340 -0.214 0.000 0.273 6 Q C -0.945 175.127 176.000 0.119 0.000 1.077 6 Q CA -0.735 55.149 55.803 0.135 0.000 0.843 6 Q CB 2.226 31.059 28.738 0.158 0.000 1.367 6 Q HN 0.566 nan 8.270 nan 0.000 0.449 7 S N 0.943 116.723 115.700 0.135 0.000 2.536 7 S HA 0.617 4.959 4.470 -0.214 0.000 0.271 7 S C -2.685 171.976 174.600 0.103 0.000 1.134 7 S CA -1.431 56.830 58.200 0.101 0.000 0.897 7 S CB 1.451 64.701 63.200 0.083 0.000 1.094 7 S HN 0.361 nan 8.310 nan 0.000 0.473 8 P HA 0.292 nan 4.420 nan 0.000 0.275 8 P C 0.355 177.694 177.300 0.066 0.000 1.266 8 P CA -0.301 62.836 63.100 0.061 0.000 0.793 8 P CB 0.466 32.193 31.700 0.046 0.000 1.074 9 S N -0.835 114.897 115.700 0.054 0.000 2.368 9 S HA -0.019 4.323 4.470 -0.214 0.000 0.224 9 S C 1.050 175.679 174.600 0.049 0.000 1.029 9 S CA 1.283 59.514 58.200 0.050 0.000 0.988 9 S CB -0.402 62.823 63.200 0.041 0.000 0.838 9 S HN 0.806 nan 8.310 nan 0.000 0.462 10 S N -0.076 115.653 115.700 0.049 0.000 2.565 10 S HA 0.742 5.083 4.470 -0.214 0.000 0.269 10 S C -1.119 173.511 174.600 0.051 0.000 1.153 10 S CA -1.173 57.060 58.200 0.054 0.000 0.835 10 S CB 1.642 64.871 63.200 0.049 0.000 1.122 10 S HN 0.493 nan 8.310 nan 0.000 0.462 11 L N -1.692 119.566 121.223 0.059 0.000 2.720 11 L HA 1.040 5.251 4.340 -0.214 0.000 0.261 11 L C -1.395 175.515 176.870 0.067 0.000 1.046 11 L CA -1.300 53.571 54.840 0.052 0.000 0.886 11 L CB 1.196 43.276 42.059 0.034 0.000 1.493 11 L HN 1.165 nan 8.230 nan 0.000 0.407 12 A N 1.104 123.965 122.820 0.068 0.000 2.371 12 A HA 0.844 5.036 4.320 -0.214 0.000 0.311 12 A C -1.378 176.239 177.584 0.055 0.000 1.068 12 A CA -0.630 51.459 52.037 0.086 0.000 0.744 12 A CB 2.042 21.125 19.000 0.137 0.000 1.239 12 A HN 0.959 nan 8.150 nan 0.000 0.435 13 V N 2.028 121.965 119.914 0.037 0.000 2.789 13 V HA 0.633 4.625 4.120 -0.214 0.000 0.311 13 V C 0.066 176.156 176.094 -0.007 0.000 1.073 13 V CA -0.371 61.932 62.300 0.006 0.000 0.921 13 V CB 2.384 34.194 31.823 -0.021 0.000 1.009 13 V HN 1.009 nan 8.190 nan 0.000 0.426 14 S N 4.194 119.883 115.700 -0.019 0.000 2.580 14 S HA 0.622 4.963 4.470 -0.214 0.000 0.274 14 S C 0.378 174.949 174.600 -0.047 0.000 1.329 14 S CA 0.128 58.305 58.200 -0.039 0.000 1.036 14 S CB 1.324 64.502 63.200 -0.035 0.000 0.919 14 S HN 1.359 nan 8.310 nan 0.000 0.515 15 A N 1.614 124.401 122.820 -0.056 0.000 2.531 15 A HA 0.474 4.666 4.320 -0.214 0.000 0.236 15 A C 1.571 179.123 177.584 -0.053 0.000 1.062 15 A CA 0.341 52.345 52.037 -0.054 0.000 0.760 15 A CB -0.991 17.976 19.000 -0.054 0.000 0.995 15 A HN 1.795 nan 8.150 nan 0.000 0.501 16 G N 1.201 109.966 108.800 -0.059 0.000 2.253 16 G HA2 -0.213 3.619 3.960 -0.214 0.000 0.251 16 G HA3 -0.213 3.619 3.960 -0.214 0.000 0.251 16 G C 0.149 175.011 174.900 -0.063 0.000 0.998 16 G CA 0.796 45.861 45.100 -0.058 0.000 0.621 16 G HN 0.890 nan 8.290 nan 0.000 0.524 17 E N 0.304 120.465 120.200 -0.064 0.000 2.280 17 E HA 0.638 4.860 4.350 -0.214 0.000 0.261 17 E C 0.421 176.968 176.600 -0.088 0.000 1.088 17 E CA -0.552 55.809 56.400 -0.065 0.000 0.915 17 E CB 0.710 30.380 29.700 -0.050 0.000 1.141 17 E HN 0.282 nan 8.360 nan 0.000 0.433 18 K N 0.679 121.027 120.400 -0.086 0.000 2.172 18 K HA 0.382 4.574 4.320 -0.214 0.000 0.276 18 K C -1.205 175.329 176.600 -0.110 0.000 1.013 18 K CA -0.447 55.775 56.287 -0.108 0.000 0.913 18 K CB 0.761 33.206 32.500 -0.092 0.000 1.055 18 K HN 0.225 nan 8.250 nan 0.000 0.461 19 V N 2.918 122.742 119.914 -0.150 0.000 2.495 19 V HA 0.332 4.324 4.120 -0.214 0.000 0.298 19 V C -0.511 175.483 176.094 -0.166 0.000 1.031 19 V CA -0.712 61.497 62.300 -0.151 0.000 0.871 19 V CB 1.927 33.632 31.823 -0.197 0.000 0.988 19 V HN 0.841 nan 8.190 nan 0.000 0.432 20 T N 6.724 121.203 114.554 -0.124 0.000 2.841 20 T HA 0.719 4.941 4.350 -0.214 0.000 0.285 20 T C -0.429 174.219 174.700 -0.088 0.000 0.991 20 T CA -0.451 61.580 62.100 -0.114 0.000 0.966 20 T CB 1.173 69.999 68.868 -0.071 0.000 0.962 20 T HN 0.761 nan 8.240 nan 0.000 0.438 21 M N 0.606 120.143 119.600 -0.106 0.000 2.550 21 M HA 0.845 5.197 4.480 -0.214 0.000 0.292 21 M C -1.198 175.173 176.300 0.119 0.000 1.221 21 M CA -0.802 54.495 55.300 -0.006 0.000 0.873 21 M CB 2.360 34.948 32.600 -0.019 0.000 1.727 21 M HN 0.319 nan 8.290 nan 0.000 0.459 22 S N 0.967 116.806 115.700 0.231 0.000 2.568 22 S HA 0.784 5.126 4.470 -0.214 0.000 0.302 22 S C -1.403 173.426 174.600 0.383 0.000 1.082 22 S CA -0.737 57.642 58.200 0.298 0.000 1.009 22 S CB 1.906 65.207 63.200 0.167 0.000 1.069 22 S HN 0.864 nan 8.310 nan 0.000 0.500 23 c N 3.049 121.878 118.600 0.382 0.000 2.551 23 c HA 0.710 5.151 4.570 -0.214 0.000 0.332 23 c C -0.889 173.350 174.090 0.249 0.000 1.139 23 c CA -0.656 55.817 56.329 0.240 0.000 1.328 23 c CB 0.299 42.819 42.510 0.017 0.000 1.903 23 c HN 1.020 nan 8.230 nan 0.000 0.459 24 K N 3.919 124.417 120.400 0.165 0.000 2.259 24 K HA 0.763 4.954 4.320 -0.214 0.000 0.252 24 K C -0.312 176.361 176.600 0.122 0.000 0.936 24 K CA -0.053 56.322 56.287 0.146 0.000 0.810 24 K CB 1.716 34.269 32.500 0.088 0.000 1.143 24 K HN 0.888 nan 8.250 nan 0.000 0.427 25 S N 0.971 116.751 115.700 0.133 0.000 2.537 25 S HA 0.146 4.488 4.470 -0.214 0.000 0.301 25 S C 0.827 175.449 174.600 0.036 0.000 1.092 25 S CA -0.575 57.670 58.200 0.075 0.000 1.048 25 S CB 1.619 64.869 63.200 0.084 0.000 1.053 25 S HN 0.689 nan 8.310 nan 0.000 0.501 26 S N 1.270 116.979 115.700 0.016 0.000 2.474 26 S HA 0.016 4.358 4.470 -0.214 0.000 0.235 26 S C 0.439 175.027 174.600 -0.020 0.000 0.997 26 S CA 0.294 58.496 58.200 0.003 0.000 0.949 26 S CB -0.486 62.717 63.200 0.006 0.000 0.766 26 S HN 0.805 nan 8.310 nan 0.000 0.517 27 Q N 0.735 120.508 119.800 -0.045 0.000 2.423 27 Q HA 0.523 4.735 4.340 -0.214 0.000 0.278 27 Q C -0.935 174.980 176.000 -0.142 0.000 1.097 27 Q CA -0.589 55.154 55.803 -0.100 0.000 0.809 27 Q CB 2.101 30.757 28.738 -0.137 0.000 1.391 27 Q HN 0.247 nan 8.270 nan 0.000 0.428 28 S N 1.367 116.963 115.700 -0.173 0.000 2.552 28 S HA 0.167 4.508 4.470 -0.214 0.000 0.289 28 S C 0.130 174.488 174.600 -0.404 0.000 1.304 28 S CA 0.019 58.111 58.200 -0.180 0.000 1.063 28 S CB 0.092 63.205 63.200 -0.145 0.000 0.848 28 S HN 0.469 nan 8.310 nan 0.000 0.499 29 L N 3.574 124.684 121.223 -0.188 0.000 2.719 29 L HA 0.467 4.679 4.340 -0.214 0.000 0.182 29 L C 0.775 177.635 176.870 -0.016 0.000 1.940 29 L CA -1.313 53.397 54.840 -0.217 0.000 2.839 29 L CB -0.368 41.714 42.059 0.037 0.000 2.949 29 L HN 0.606 nan 8.230 nan 0.000 0.669 30 K N 0.905 121.282 120.400 -0.039 0.000 2.501 30 K HA -0.235 3.957 4.320 -0.214 0.000 0.254 30 K C -0.583 176.103 176.600 0.143 0.000 1.063 30 K CA 0.743 57.042 56.287 0.020 0.000 1.083 30 K CB -0.403 32.005 32.500 -0.153 0.000 0.730 30 K HN 0.379 nan 8.250 nan 0.000 0.440 31 N N 1.381 120.241 118.700 0.267 0.000 2.422 31 N HA 0.083 4.695 4.740 -0.214 0.000 0.264 31 N C -0.904 174.911 175.510 0.507 0.000 1.063 31 N CA -0.255 52.990 53.050 0.325 0.000 0.959 31 N CB 0.468 39.211 38.487 0.425 0.000 1.087 31 N HN 0.362 nan 8.380 nan 0.000 0.483 32 Y N 3.244 123.667 120.300 0.205 0.000 2.667 32 Y HA 0.196 4.618 4.550 -0.214 0.000 0.340 32 Y C -0.149 175.742 175.900 -0.015 0.000 1.303 32 Y CA -0.617 57.595 58.100 0.187 0.000 1.769 32 Y CB 0.308 38.897 38.460 0.214 0.000 1.804 32 Y HN 0.270 nan 8.280 nan 0.000 0.451 33 L N 2.397 123.634 121.223 0.024 0.000 2.439 33 L HA 0.763 4.975 4.340 -0.214 0.000 0.270 33 L C -1.299 175.445 176.870 -0.209 0.000 0.972 33 L CA -0.269 54.383 54.840 -0.314 0.000 0.836 33 L CB 1.510 43.006 42.059 -0.938 0.000 1.255 33 L HN 0.368 nan 8.230 nan 0.000 0.404 34 A N 4.332 127.014 122.820 -0.231 0.000 2.380 34 A HA 0.818 5.010 4.320 -0.214 0.000 0.315 34 A C -2.085 175.327 177.584 -0.286 0.000 1.101 34 A CA -0.505 51.433 52.037 -0.166 0.000 0.771 34 A CB 1.111 20.033 19.000 -0.130 0.000 1.287 34 A HN 0.730 nan 8.150 nan 0.000 0.436 35 W N 0.209 121.390 121.300 -0.200 0.000 2.632 35 W HA 0.658 5.189 4.660 -0.214 0.000 0.328 35 W C -1.202 175.130 176.519 -0.313 0.000 1.044 35 W CA 0.094 57.402 57.345 -0.061 0.000 1.225 35 W CB 1.471 30.955 29.460 0.040 0.000 1.396 35 W HN 0.593 nan 8.180 nan 0.000 0.499 36 Y N 1.273 121.841 120.300 0.448 0.000 2.446 36 Y HA 0.344 4.765 4.550 -0.214 0.000 0.345 36 Y C -0.004 176.051 175.900 0.259 0.000 0.984 36 Y CA -1.347 56.934 58.100 0.301 0.000 1.058 36 Y CB 2.020 40.646 38.460 0.277 0.000 1.220 36 Y HN 0.288 nan 8.280 nan 0.000 0.455 37 Q N 2.965 122.880 119.800 0.191 0.000 2.307 37 Q HA 0.316 4.528 4.340 -0.214 0.000 0.262 37 Q C -1.332 174.632 176.000 -0.060 0.000 0.961 37 Q CA -0.803 54.921 55.803 -0.131 0.000 0.882 37 Q CB 1.475 30.092 28.738 -0.201 0.000 1.264 37 Q HN 0.797 nan 8.270 nan 0.000 0.446 38 Q N 4.272 124.006 119.800 -0.109 0.000 2.413 38 Q HA 0.289 4.500 4.340 -0.214 0.000 0.258 38 Q C -1.153 174.801 176.000 -0.076 0.000 1.037 38 Q CA -0.443 55.347 55.803 -0.021 0.000 0.764 38 Q CB 1.002 29.809 28.738 0.116 0.000 1.217 38 Q HN 0.492 nan 8.270 nan 0.000 0.490 39 K N 3.316 123.677 120.400 -0.066 0.000 2.219 39 K HA 0.289 4.481 4.320 -0.214 0.000 0.258 39 K C -2.390 174.200 176.600 -0.017 0.000 1.008 39 K CA -1.695 54.565 56.287 -0.044 0.000 0.928 39 K CB 0.226 32.709 32.500 -0.029 0.000 0.983 39 K HN 0.409 nan 8.250 nan 0.000 0.484 40 P HA -0.071 nan 4.420 nan 0.000 0.261 40 P C 0.426 177.727 177.300 0.002 0.000 1.183 40 P CA 0.921 64.025 63.100 0.007 0.000 0.761 40 P CB 0.328 32.036 31.700 0.013 0.000 0.785 41 G N 1.877 110.679 108.800 0.004 0.000 2.168 41 G HA2 -0.267 3.564 3.960 -0.214 0.000 0.263 41 G HA3 -0.267 3.564 3.960 -0.214 0.000 0.263 41 G C 0.043 174.936 174.900 -0.011 0.000 0.977 41 G CA -0.063 45.035 45.100 -0.003 0.000 0.659 41 G HN 0.588 nan 8.290 nan 0.000 0.533 42 Q N -0.057 119.735 119.800 -0.013 0.000 2.297 42 Q HA 0.649 4.861 4.340 -0.214 0.000 0.269 42 Q C 0.091 176.075 176.000 -0.027 0.000 1.051 42 Q CA -0.552 55.239 55.803 -0.019 0.000 0.869 42 Q CB 1.550 30.278 28.738 -0.017 0.000 1.346 42 Q HN 0.240 nan 8.270 nan 0.000 0.457 43 S N 1.801 117.481 115.700 -0.033 0.000 2.593 43 S HA 0.233 4.575 4.470 -0.214 0.000 0.269 43 S C -2.228 172.353 174.600 -0.032 0.000 1.334 43 S CA -0.911 57.260 58.200 -0.048 0.000 1.015 43 S CB -0.047 63.124 63.200 -0.048 0.000 0.912 43 S HN 0.366 nan 8.310 nan 0.000 0.541 44 P HA 0.171 nan 4.420 nan 0.000 0.267 44 P C -0.685 176.663 177.300 0.081 0.000 1.200 44 P CA -0.127 62.983 63.100 0.016 0.000 0.772 44 P CB 0.358 32.005 31.700 -0.088 0.000 0.855 45 K N 2.972 123.464 120.400 0.152 0.000 2.397 45 K HA 0.384 4.576 4.320 -0.214 0.000 0.253 45 K C -0.961 175.765 176.600 0.210 0.000 0.932 45 K CA -1.030 55.339 56.287 0.138 0.000 0.795 45 K CB 0.950 33.470 32.500 0.033 0.000 1.159 45 K HN 0.231 nan 8.250 nan 0.000 0.424 46 L N 5.535 126.872 121.223 0.190 0.000 2.499 46 L HA 0.065 4.277 4.340 -0.214 0.000 0.273 46 L C -0.085 176.731 176.870 -0.090 0.000 1.195 46 L CA 0.699 55.509 54.840 -0.049 0.000 0.882 46 L CB 0.292 42.336 42.059 -0.024 0.000 1.133 46 L HN 0.912 nan 8.230 nan 0.000 0.483 47 L N 5.043 126.180 121.223 -0.144 0.000 2.519 47 L HA 0.328 4.539 4.340 -0.214 0.000 0.194 47 L C -0.074 176.778 176.870 -0.029 0.000 1.072 47 L CA -0.022 54.757 54.840 -0.103 0.000 0.845 47 L CB 0.207 42.198 42.059 -0.113 0.000 1.138 47 L HN 0.450 nan 8.230 nan 0.000 0.487 48 I N -0.565 120.014 120.570 0.016 0.000 2.686 48 I HA 0.330 4.372 4.170 -0.214 0.000 0.295 48 I C -1.137 175.037 176.117 0.095 0.000 1.114 48 I CA -0.612 60.725 61.300 0.063 0.000 1.038 48 I CB 1.856 39.957 38.000 0.168 0.000 1.238 48 I HN 0.047 nan 8.210 nan 0.000 0.420 49 Y N 1.321 121.594 120.300 -0.045 0.000 2.677 49 Y HA 0.601 5.022 4.550 -0.214 0.000 0.334 49 Y C -0.757 175.194 175.900 0.085 0.000 1.154 49 Y CA -1.527 56.506 58.100 -0.112 0.000 1.070 49 Y CB 0.607 38.858 38.460 -0.348 0.000 1.294 49 Y HN 0.554 nan 8.280 nan 0.000 0.475 50 W N 1.254 122.648 121.300 0.156 0.000 6.170 50 W HA -0.247 4.285 4.660 -0.214 0.000 0.394 50 W C 1.199 177.766 176.519 0.081 0.000 1.480 50 W CA 2.570 59.987 57.345 0.120 0.000 1.027 50 W CB -1.973 27.536 29.460 0.082 0.000 2.638 50 W HN 1.636 nan 8.180 nan 0.000 1.547 51 A N -2.169 120.809 122.820 0.262 0.000 3.292 51 A HA -0.423 3.768 4.320 -0.214 0.000 0.241 51 A C 1.704 179.461 177.584 0.288 0.000 0.569 51 A CA 4.100 56.310 52.037 0.288 0.000 1.149 51 A CB -1.955 17.303 19.000 0.430 0.000 1.321 51 A HN 1.502 nan 8.150 nan 0.000 0.679 52 S N -2.806 113.008 115.700 0.189 0.000 2.787 52 S HA 0.386 4.727 4.470 -0.214 0.000 0.255 52 S C 0.294 174.905 174.600 0.018 0.000 1.051 52 S CA 0.979 59.248 58.200 0.115 0.000 1.124 52 S CB 0.057 63.328 63.200 0.118 0.000 1.104 52 S HN 0.895 nan 8.310 nan 0.000 0.623 53 T N 3.685 118.188 114.554 -0.086 0.000 2.737 53 T HA 0.303 4.524 4.350 -0.214 0.000 0.296 53 T C -0.175 174.338 174.700 -0.312 0.000 0.922 53 T CA -0.231 61.711 62.100 -0.263 0.000 1.079 53 T CB 0.549 69.118 68.868 -0.499 0.000 0.892 53 T HN 0.350 nan 8.240 nan 0.000 0.514 54 R N 2.999 123.422 120.500 -0.128 0.000 2.267 54 R HA 0.157 4.369 4.340 -0.214 0.000 0.319 54 R C 0.170 176.456 176.300 -0.022 0.000 1.067 54 R CA -0.612 55.457 56.100 -0.051 0.000 0.936 54 R CB 0.454 30.759 30.300 0.007 0.000 1.006 54 R HN 0.477 nan 8.270 nan 0.000 0.452 55 E N 2.379 122.600 120.200 0.035 0.000 2.442 55 E HA -0.025 4.196 4.350 -0.214 0.000 0.262 55 E C -0.736 175.896 176.600 0.053 0.000 1.004 55 E CA 0.526 56.990 56.400 0.106 0.000 0.928 55 E CB 0.727 30.490 29.700 0.106 0.000 0.937 55 E HN 0.528 nan 8.360 nan 0.000 0.446 56 S N 2.624 118.359 115.700 0.058 0.000 2.558 56 S HA 0.344 4.685 4.470 -0.214 0.000 0.293 56 S C 1.165 175.780 174.600 0.024 0.000 1.292 56 S CA 0.565 58.788 58.200 0.038 0.000 1.063 56 S CB 0.429 63.651 63.200 0.036 0.000 0.831 56 S HN 0.867 nan 8.310 nan 0.000 0.499 57 G N 1.345 110.158 108.800 0.022 0.000 2.195 57 G HA2 -0.241 3.591 3.960 -0.214 0.000 0.246 57 G HA3 -0.241 3.591 3.960 -0.214 0.000 0.246 57 G C 0.062 174.970 174.900 0.014 0.000 0.984 57 G CA -0.053 45.057 45.100 0.016 0.000 0.633 57 G HN 0.747 nan 8.290 nan 0.000 0.525 58 V N 2.790 122.710 119.914 0.011 0.000 2.461 58 V HA 0.447 4.438 4.120 -0.214 0.000 0.275 58 V C -1.305 174.838 176.094 0.082 0.000 1.047 58 V CA -1.387 60.912 62.300 -0.000 0.000 0.955 58 V CB 1.233 33.026 31.823 -0.050 0.000 0.988 58 V HN 0.154 nan 8.190 nan 0.000 0.471 59 P HA 0.026 nan 4.420 nan 0.000 0.266 59 P C 0.679 178.113 177.300 0.224 0.000 1.193 59 P CA 0.001 63.230 63.100 0.216 0.000 0.770 59 P CB 0.512 32.398 31.700 0.311 0.000 0.836 60 D N 1.906 122.372 120.400 0.111 0.000 2.228 60 D HA -0.181 4.330 4.640 -0.214 0.000 0.203 60 D C 1.774 178.090 176.300 0.026 0.000 0.988 60 D CA 1.084 55.121 54.000 0.061 0.000 0.864 60 D CB 0.054 40.868 40.800 0.023 0.000 0.928 60 D HN 0.500 nan 8.370 nan 0.000 0.469 61 R N -0.460 120.028 120.500 -0.019 0.000 2.237 61 R HA -0.064 4.148 4.340 -0.214 0.000 0.219 61 R C 0.381 176.481 176.300 -0.334 0.000 1.080 61 R CA 0.421 56.398 56.100 -0.204 0.000 0.995 61 R CB -0.499 29.613 30.300 -0.312 0.000 0.875 61 R HN -0.000 nan 8.270 nan 0.000 0.462 62 F N 1.802 121.711 119.950 -0.068 0.000 2.404 62 F HA 0.310 4.708 4.527 -0.214 0.000 0.358 62 F C -0.066 175.671 175.800 -0.106 0.000 1.120 62 F CA -0.259 57.678 58.000 -0.105 0.000 1.144 62 F CB 1.819 40.775 39.000 -0.073 0.000 1.133 62 F HN -0.176 nan 8.300 nan 0.000 0.495 63 T N 2.445 116.990 114.554 -0.014 0.000 2.841 63 T HA 0.580 4.801 4.350 -0.214 0.000 0.285 63 T C 0.144 174.795 174.700 -0.082 0.000 0.991 63 T CA -0.878 61.203 62.100 -0.031 0.000 0.966 63 T CB 1.531 70.374 68.868 -0.042 0.000 0.962 63 T HN 0.763 nan 8.240 nan 0.000 0.438 64 G N 1.650 110.432 108.800 -0.029 0.000 2.389 64 G HA2 0.658 4.489 3.960 -0.214 0.000 0.317 64 G HA3 0.658 4.489 3.960 -0.214 0.000 0.317 64 G C -0.402 174.569 174.900 0.119 0.000 1.137 64 G CA -0.511 44.600 45.100 0.018 0.000 0.870 64 G HN 0.897 nan 8.290 nan 0.000 0.496 65 S N -0.261 115.561 115.700 0.202 0.000 2.656 65 S HA 0.939 5.280 4.470 -0.214 0.000 0.273 65 S C 0.048 174.806 174.600 0.264 0.000 1.168 65 S CA 0.182 58.492 58.200 0.184 0.000 0.817 65 S CB 1.517 64.765 63.200 0.081 0.000 1.146 65 S HN 2.611 nan 8.310 nan 0.000 0.475 66 G N -0.065 108.810 108.800 0.125 0.000 2.566 66 G HA2 0.397 4.229 3.960 -0.214 0.000 0.599 66 G HA3 0.397 4.229 3.960 -0.214 0.000 0.599 66 G C -0.417 174.406 174.900 -0.130 0.000 1.292 66 G CA -0.045 45.020 45.100 -0.059 0.000 0.922 66 G HN 2.003 nan 8.290 nan 0.000 0.514 67 S N -1.560 113.815 115.700 -0.541 0.000 2.578 67 S HA 0.753 5.094 4.470 -0.214 0.000 0.272 67 S C 1.055 175.373 174.600 -0.469 0.000 1.145 67 S CA 1.310 59.321 58.200 -0.316 0.000 0.835 67 S CB 0.879 64.034 63.200 -0.076 0.000 1.104 67 S HN 3.032 nan 8.310 nan 0.000 0.458 68 G N 2.410 111.143 108.800 -0.112 0.000 2.889 68 G HA2 -0.364 3.468 3.960 -0.214 0.000 0.308 68 G HA3 -0.364 3.468 3.960 -0.214 0.000 0.308 68 G C 1.000 175.880 174.900 -0.033 0.000 1.248 68 G CA 1.660 46.722 45.100 -0.063 0.000 0.982 68 G HN 1.978 nan 8.290 nan 0.000 0.571 69 T N -1.908 112.555 114.554 -0.151 0.000 3.023 69 T HA 0.444 4.665 4.350 -0.214 0.000 0.253 69 T C 0.204 174.838 174.700 -0.110 0.000 1.038 69 T CA 1.122 63.198 62.100 -0.039 0.000 0.962 69 T CB 0.555 69.400 68.868 -0.038 0.000 1.018 69 T HN 0.557 nan 8.240 nan 0.000 0.521 70 D N 0.336 120.427 120.400 -0.514 0.000 2.896 70 D HA 0.524 5.036 4.640 -0.214 0.000 0.241 70 D C -1.560 174.302 176.300 -0.730 0.000 1.188 70 D CA -0.352 53.431 54.000 -0.363 0.000 0.879 70 D CB 2.114 42.808 40.800 -0.176 0.000 1.553 70 D HN 0.181 nan 8.370 nan 0.000 0.515 71 F N 0.028 120.063 119.950 0.141 0.000 2.599 71 F HA 0.461 4.860 4.527 -0.214 0.000 0.311 71 F C 0.167 176.186 175.800 0.365 0.000 1.076 71 F CA -0.506 57.643 58.000 0.248 0.000 0.937 71 F CB 2.608 41.760 39.000 0.252 0.000 1.282 71 F HN -0.052 nan 8.300 nan 0.000 0.460 72 T N 2.744 117.629 114.554 0.551 0.000 2.952 72 T HA 0.527 4.749 4.350 -0.214 0.000 0.305 72 T C -1.833 172.858 174.700 -0.014 0.000 1.064 72 T CA -0.472 61.794 62.100 0.276 0.000 1.008 72 T CB 1.890 70.818 68.868 0.100 0.000 1.078 72 T HN 0.429 nan 8.240 nan 0.000 0.459 73 L N 3.196 124.120 121.223 -0.497 0.000 2.305 73 L HA 0.696 4.907 4.340 -0.214 0.000 0.284 73 L C -0.458 176.134 176.870 -0.463 0.000 1.013 73 L CA 0.144 54.464 54.840 -0.867 0.000 0.819 73 L CB 1.355 42.365 42.059 -1.748 0.000 1.227 73 L HN 0.657 nan 8.230 nan 0.000 0.417 74 T N 6.453 120.812 114.554 -0.325 0.000 2.797 74 T HA 0.632 4.853 4.350 -0.214 0.000 0.279 74 T C -0.239 174.284 174.700 -0.294 0.000 0.991 74 T CA -0.123 61.826 62.100 -0.251 0.000 0.979 74 T CB 0.936 69.705 68.868 -0.164 0.000 0.943 74 T HN 0.421 nan 8.240 nan 0.000 0.444 75 I N 3.485 123.851 120.570 -0.340 0.000 2.382 75 I HA 0.311 4.353 4.170 -0.214 0.000 0.286 75 I C 0.781 176.695 176.117 -0.337 0.000 1.002 75 I CA -0.866 60.150 61.300 -0.473 0.000 1.135 75 I CB 1.633 39.268 38.000 -0.607 0.000 1.288 75 I HN 0.634 nan 8.210 nan 0.000 0.448 76 T N 0.828 115.199 114.554 -0.304 0.000 2.913 76 T HA 0.295 4.516 4.350 -0.214 0.000 0.287 76 T C 0.588 175.165 174.700 -0.204 0.000 1.008 76 T CA -0.666 61.310 62.100 -0.206 0.000 1.067 76 T CB 1.333 70.110 68.868 -0.151 0.000 0.996 76 T HN 0.603 nan 8.240 nan 0.000 0.513 77 S N -0.273 115.340 115.700 -0.144 0.000 3.524 77 S HA -0.133 4.208 4.470 -0.214 0.000 0.377 77 S C 0.349 174.866 174.600 -0.137 0.000 0.949 77 S CA 0.264 58.393 58.200 -0.118 0.000 1.264 77 S CB -2.032 61.111 63.200 -0.096 0.000 0.918 77 S HN 1.085 nan 8.310 nan 0.000 0.517 78 V N 1.406 121.231 119.914 -0.149 0.000 2.814 78 V HA 0.041 4.033 4.120 -0.214 0.000 0.307 78 V C 0.691 176.734 176.094 -0.086 0.000 1.089 78 V CA 0.809 63.020 62.300 -0.147 0.000 1.212 78 V CB 0.983 32.727 31.823 -0.130 0.000 0.912 78 V HN 0.639 nan 8.190 nan 0.000 0.497 79 Q N 4.227 123.993 119.800 -0.057 0.000 2.297 79 Q HA 0.571 4.783 4.340 -0.214 0.000 0.268 79 Q C 1.089 177.089 176.000 0.001 0.000 1.045 79 Q CA -0.243 55.548 55.803 -0.021 0.000 0.861 79 Q CB 1.814 30.553 28.738 0.001 0.000 1.344 79 Q HN 0.861 nan 8.270 nan 0.000 0.452 80 A N 1.438 124.253 122.820 -0.010 0.000 1.917 80 A HA -0.284 3.907 4.320 -0.214 0.000 0.219 80 A C 1.751 179.343 177.584 0.013 0.000 1.182 80 A CA 2.308 54.337 52.037 -0.013 0.000 0.633 80 A CB -0.666 18.314 19.000 -0.032 0.000 0.819 80 A HN 0.910 nan 8.150 nan 0.000 0.448 81 E N -0.393 119.825 120.200 0.031 0.000 2.472 81 E HA -0.168 4.054 4.350 -0.214 0.000 0.200 81 E C 0.324 176.986 176.600 0.104 0.000 1.046 81 E CA 1.127 57.558 56.400 0.053 0.000 0.871 81 E CB -0.266 29.467 29.700 0.055 0.000 0.806 81 E HN 0.488 nan 8.360 nan 0.000 0.533 82 D N 0.853 121.337 120.400 0.139 0.000 2.349 82 D HA 0.008 4.519 4.640 -0.214 0.000 0.224 82 D C 0.472 176.929 176.300 0.262 0.000 1.029 82 D CA 0.034 54.190 54.000 0.261 0.000 0.879 82 D CB -0.096 40.851 40.800 0.244 0.000 0.906 82 D HN 0.248 nan 8.370 nan 0.000 0.528 83 L N 0.998 122.306 121.223 0.143 0.000 2.628 83 L HA 0.271 4.482 4.340 -0.214 0.000 0.274 83 L C -0.191 176.726 176.870 0.077 0.000 1.209 83 L CA 0.308 55.215 54.840 0.113 0.000 0.930 83 L CB -0.148 41.938 42.059 0.045 0.000 1.183 83 L HN 0.033 nan 8.230 nan 0.000 0.492 84 A N 3.629 126.490 122.820 0.068 0.000 2.522 84 A HA 0.597 4.789 4.320 -0.214 0.000 0.291 84 A C -1.446 176.061 177.584 -0.129 0.000 1.039 84 A CA -0.443 51.525 52.037 -0.115 0.000 0.643 84 A CB 0.460 19.229 19.000 -0.385 0.000 1.310 84 A HN 0.502 nan 8.150 nan 0.000 0.436 85 V N 0.890 120.688 119.914 -0.194 0.000 2.439 85 V HA 0.475 4.467 4.120 -0.214 0.000 0.282 85 V C -1.056 174.799 176.094 -0.398 0.000 1.039 85 V CA -0.112 62.063 62.300 -0.207 0.000 0.913 85 V CB 0.806 32.513 31.823 -0.193 0.000 0.983 85 V HN 0.668 nan 8.190 nan 0.000 0.460 86 Y N 3.941 124.177 120.300 -0.107 0.000 2.331 86 Y HA 0.587 5.009 4.550 -0.214 0.000 0.338 86 Y C -0.398 175.504 175.900 0.004 0.000 0.992 86 Y CA -0.432 57.720 58.100 0.087 0.000 1.121 86 Y CB 1.245 39.823 38.460 0.196 0.000 1.184 86 Y HN 0.527 nan 8.280 nan 0.000 0.469 87 Y N 2.106 122.693 120.300 0.477 0.000 2.393 87 Y HA 0.516 4.938 4.550 -0.214 0.000 0.341 87 Y C 0.266 176.350 175.900 0.306 0.000 0.988 87 Y CA -1.239 57.090 58.100 0.382 0.000 1.078 87 Y CB 1.272 39.942 38.460 0.350 0.000 1.203 87 Y HN 0.720 nan 8.280 nan 0.000 0.453 88 c N 1.902 120.552 118.600 0.083 0.000 2.358 88 c HA 0.850 5.292 4.570 -0.214 0.000 0.354 88 c C -0.600 173.421 174.090 -0.115 0.000 1.183 88 c CA -1.087 54.992 56.329 -0.416 0.000 2.150 88 c CB 1.158 43.035 42.510 -1.055 0.000 2.361 88 c HN 0.928 nan 8.230 nan 0.000 0.535 89 K N 1.700 121.946 120.400 -0.257 0.000 2.565 89 K HA 0.364 4.556 4.320 -0.214 0.000 0.251 89 K C -1.136 175.277 176.600 -0.311 0.000 0.956 89 K CA -0.014 56.045 56.287 -0.380 0.000 0.809 89 K CB 1.766 33.912 32.500 -0.591 0.000 1.267 89 K HN 0.994 nan 8.250 nan 0.000 0.438 90 Q N 1.256 120.896 119.800 -0.267 0.000 2.259 90 Q HA 0.341 4.552 4.340 -0.214 0.000 0.246 90 Q C -0.238 175.713 176.000 -0.082 0.000 0.920 90 Q CA -0.196 55.528 55.803 -0.132 0.000 0.895 90 Q CB 1.643 30.342 28.738 -0.065 0.000 1.220 90 Q HN 0.475 nan 8.270 nan 0.000 0.439 91 S N 0.766 116.500 115.700 0.057 0.000 2.941 91 S HA 0.093 4.435 4.470 -0.214 0.000 0.251 91 S C 0.250 175.015 174.600 0.274 0.000 1.029 91 S CA -0.544 57.705 58.200 0.082 0.000 1.062 91 S CB -0.452 62.741 63.200 -0.011 0.000 0.977 91 S HN 0.689 nan 8.310 nan 0.000 0.552 92 Y N 2.797 123.208 120.300 0.184 0.000 2.293 92 Y HA 0.230 4.652 4.550 -0.214 0.000 0.291 92 Y C 0.607 176.564 175.900 0.096 0.000 1.137 92 Y CA 1.234 59.434 58.100 0.166 0.000 1.202 92 Y CB 0.082 38.565 38.460 0.039 0.000 0.990 92 Y HN 0.545 nan 8.280 nan 0.000 0.537 93 N N 0.542 119.367 118.700 0.208 0.000 2.594 93 N HA 0.280 4.892 4.740 -0.214 0.000 0.280 93 N C -0.954 174.597 175.510 0.069 0.000 1.156 93 N CA -0.196 52.921 53.050 0.111 0.000 0.831 93 N CB 0.452 39.049 38.487 0.182 0.000 1.379 93 N HN 0.236 nan 8.380 nan 0.000 0.536 94 L N 0.133 121.375 121.223 0.032 0.000 6.780 94 L HA -0.385 3.826 4.340 -0.214 0.000 0.053 94 L C -0.394 176.472 176.870 -0.006 0.000 1.778 94 L CA 1.045 55.890 54.840 0.009 0.000 1.657 94 L CB -0.769 41.295 42.059 0.009 0.000 2.738 94 L HN 0.583 nan 8.230 nan 0.000 1.065 95 R N -1.370 119.108 120.500 -0.036 0.000 2.668 95 R HA 0.744 4.955 4.340 -0.214 0.000 0.272 95 R C -1.483 174.742 176.300 -0.124 0.000 1.019 95 R CA -0.404 55.628 56.100 -0.113 0.000 0.894 95 R CB 2.217 32.413 30.300 -0.174 0.000 1.228 95 R HN 0.505 nan 8.270 nan 0.000 0.460 96 T N 1.568 115.991 114.554 -0.219 0.000 3.105 96 T HA 0.483 4.704 4.350 -0.214 0.000 0.321 96 T C -1.221 173.317 174.700 -0.270 0.000 1.135 96 T CA -0.636 61.383 62.100 -0.135 0.000 1.053 96 T CB 0.707 69.550 68.868 -0.040 0.000 1.133 96 T HN 0.210 nan 8.240 nan 0.000 0.463 97 F N 1.443 121.372 119.950 -0.034 0.000 2.379 97 F HA 0.626 5.025 4.527 -0.213 0.000 0.332 97 F C 1.427 177.251 175.800 0.040 0.000 1.096 97 F CA -0.262 57.728 58.000 -0.016 0.000 1.105 97 F CB 0.942 39.891 39.000 -0.086 0.000 1.189 97 F HN 0.731 nan 8.300 nan 0.000 0.515 98 G N 0.491 109.446 108.800 0.258 0.000 2.653 98 G HA2 0.348 4.179 3.960 -0.214 0.000 0.265 98 G HA3 0.348 4.179 3.960 -0.214 0.000 0.265 98 G C 0.997 176.102 174.900 0.342 0.000 1.237 98 G CA -0.253 44.982 45.100 0.225 0.000 0.946 98 G HN 0.918 nan 8.290 nan 0.000 0.522 99 G N -1.512 107.434 108.800 0.242 0.000 2.813 99 G HA2 0.483 4.315 3.960 -0.214 0.000 0.209 99 G HA3 0.483 4.315 3.960 -0.214 0.000 0.209 99 G C 0.982 176.014 174.900 0.220 0.000 1.150 99 G CA 0.927 46.169 45.100 0.238 0.000 0.785 99 G HN 1.960 nan 8.290 nan 0.000 0.535 100 G N -1.533 107.323 108.800 0.093 0.000 2.712 100 G HA2 0.091 3.922 3.960 -0.214 0.000 0.686 100 G HA3 0.091 3.922 3.960 -0.214 0.000 0.686 100 G C -0.543 174.302 174.900 -0.091 0.000 1.321 100 G CA -0.346 44.554 45.100 -0.334 0.000 0.813 100 G HN 0.606 nan 8.290 nan 0.000 0.599 101 T N 1.442 115.965 114.554 -0.051 0.000 2.840 101 T HA 0.527 4.748 4.350 -0.214 0.000 0.287 101 T C 0.218 174.969 174.700 0.085 0.000 0.991 101 T CA -0.557 61.582 62.100 0.065 0.000 0.964 101 T CB 1.602 70.561 68.868 0.152 0.000 0.954 101 T HN 0.720 nan 8.240 nan 0.000 0.438 102 K N 3.484 123.924 120.400 0.067 0.000 2.262 102 K HA 0.462 4.654 4.320 -0.214 0.000 0.282 102 K C -0.781 175.897 176.600 0.129 0.000 1.066 102 K CA -0.753 55.585 56.287 0.084 0.000 0.901 102 K CB 0.389 32.924 32.500 0.058 0.000 1.089 102 K HN 0.334 nan 8.250 nan 0.000 0.476 103 L N 4.401 125.739 121.223 0.193 0.000 2.265 103 L HA 0.332 4.544 4.340 -0.214 0.000 0.289 103 L C -0.752 176.207 176.870 0.148 0.000 1.033 103 L CA 0.270 55.218 54.840 0.181 0.000 0.814 103 L CB 1.065 43.285 42.059 0.268 0.000 1.203 103 L HN 0.704 nan 8.230 nan 0.000 0.423 104 E N 4.304 124.579 120.200 0.125 0.000 2.232 104 E HA 0.499 4.720 4.350 -0.214 0.000 0.264 104 E C -1.007 175.658 176.600 0.108 0.000 0.973 104 E CA -0.971 55.508 56.400 0.131 0.000 0.849 104 E CB 1.827 31.637 29.700 0.183 0.000 1.198 104 E HN 0.421 nan 8.360 nan 0.000 0.407 105 I N 2.045 122.671 120.570 0.092 0.000 2.354 105 I HA 0.260 4.302 4.170 -0.214 0.000 0.292 105 I C 0.037 176.176 176.117 0.036 0.000 0.989 105 I CA -0.574 60.747 61.300 0.035 0.000 1.188 105 I CB 1.127 39.114 38.000 -0.021 0.000 1.342 105 I HN 0.373 nan 8.210 nan 0.000 0.457 106 K N 6.968 127.372 120.400 0.008 0.000 2.205 106 K HA 0.540 4.731 4.320 -0.214 0.000 0.279 106 K C -0.201 176.240 176.600 -0.265 0.000 1.027 106 K CA -0.385 55.879 56.287 -0.038 0.000 0.932 106 K CB 1.255 33.783 32.500 0.047 0.000 1.032 106 K HN 0.777 nan 8.250 nan 0.000 0.466 107 R N 1.472 121.601 120.500 -0.617 0.000 2.810 107 R HA 0.619 4.831 4.340 -0.214 0.000 0.266 107 R C -1.312 174.769 176.300 -0.366 0.000 1.061 107 R CA -1.111 54.705 56.100 -0.473 0.000 0.943 107 R CB 0.622 30.621 30.300 -0.501 0.000 1.237 107 R HN 0.474 nan 8.270 nan 0.000 0.459 108 A N 1.139 123.862 122.820 -0.162 0.000 2.498 108 A HA 0.154 4.346 4.320 -0.214 0.000 0.239 108 A C -0.568 177.070 177.584 0.089 0.000 1.068 108 A CA -0.049 51.979 52.037 -0.015 0.000 0.766 108 A CB -0.258 18.745 19.000 0.005 0.000 1.003 108 A HN 0.661 nan 8.150 nan 0.000 0.497 109 D N 0.522 121.050 120.400 0.213 0.000 2.571 109 D HA 0.370 4.881 4.640 -0.214 0.000 0.231 109 D C 0.190 176.654 176.300 0.274 0.000 1.133 109 D CA 1.818 56.017 54.000 0.332 0.000 0.862 109 D CB 0.536 41.487 40.800 0.252 0.000 1.179 109 D HN 0.785 nan 8.370 nan 0.000 0.474 110 A N 1.184 124.220 122.820 0.360 0.000 2.427 110 A HA 0.686 4.877 4.320 -0.214 0.000 0.298 110 A C -0.383 177.343 177.584 0.236 0.000 1.036 110 A CA -0.664 51.523 52.037 0.249 0.000 0.701 110 A CB 1.496 20.616 19.000 0.200 0.000 1.250 110 A HN 0.561 nan 8.150 nan 0.000 0.412 111 A N 3.739 126.652 122.820 0.155 0.000 2.407 111 A HA 0.702 4.894 4.320 -0.214 0.000 0.248 111 A C -2.188 175.420 177.584 0.039 0.000 1.082 111 A CA -1.185 50.896 52.037 0.072 0.000 0.785 111 A CB -0.333 18.713 19.000 0.078 0.000 1.020 111 A HN 0.607 nan 8.150 nan 0.000 0.489 112 P HA 0.217 nan 4.420 nan 0.000 0.274 112 P C -0.523 176.805 177.300 0.046 0.000 1.231 112 P CA -0.014 63.120 63.100 0.056 0.000 0.790 112 P CB 0.702 32.344 31.700 -0.097 0.000 0.951 113 T N 1.599 116.204 114.554 0.085 0.000 2.733 113 T HA 0.316 4.538 4.350 -0.214 0.000 0.294 113 T C 0.082 174.827 174.700 0.074 0.000 0.956 113 T CA -0.304 61.835 62.100 0.064 0.000 0.987 113 T CB 0.313 69.224 68.868 0.071 0.000 0.920 113 T HN 0.086 nan 8.240 nan 0.000 0.470 114 V N 3.488 123.421 119.914 0.032 0.000 2.435 114 V HA 0.610 4.601 4.120 -0.214 0.000 0.290 114 V C 0.094 176.184 176.094 -0.008 0.000 1.030 114 V CA -0.655 61.654 62.300 0.015 0.000 0.881 114 V CB 1.755 33.548 31.823 -0.050 0.000 0.983 114 V HN 0.914 nan 8.190 nan 0.000 0.445 115 S N 4.652 120.348 115.700 -0.006 0.000 2.538 115 S HA 0.685 5.027 4.470 -0.214 0.000 0.288 115 S C -0.685 173.699 174.600 -0.361 0.000 1.108 115 S CA -0.401 57.686 58.200 -0.188 0.000 0.971 115 S CB 1.888 65.037 63.200 -0.086 0.000 1.041 115 S HN 0.689 nan 8.310 nan 0.000 0.483 116 I N 2.677 122.947 120.570 -0.500 0.000 2.603 116 I HA 0.668 4.709 4.170 -0.214 0.000 0.300 116 I C -1.869 173.850 176.117 -0.663 0.000 1.017 116 I CA -1.123 59.979 61.300 -0.330 0.000 1.098 116 I CB 1.045 39.067 38.000 0.036 0.000 1.279 116 I HN 0.575 nan 8.210 nan 0.000 0.437 117 F N 6.727 126.667 119.950 -0.016 0.000 2.539 117 F HA 0.528 4.926 4.527 -0.216 0.000 0.318 117 F C -2.298 173.365 175.800 -0.228 0.000 1.135 117 F CA -2.130 55.779 58.000 -0.152 0.000 0.915 117 F CB 1.364 40.247 39.000 -0.195 0.000 1.176 117 F HN 0.250 nan 8.300 nan 0.000 0.440 118 P HA 0.258 nan 4.420 nan 0.000 0.274 118 P C -2.609 174.534 177.300 -0.262 0.000 1.246 118 P CA -1.486 61.257 63.100 -0.596 0.000 0.795 118 P CB -0.011 31.135 31.700 -0.923 0.000 1.006 119 P HA 0.029 nan 4.420 nan 0.000 0.267 119 P C -0.013 177.167 177.300 -0.200 0.000 1.200 119 P CA 0.178 63.104 63.100 -0.289 0.000 0.772 119 P CB 0.077 31.470 31.700 -0.512 0.000 0.855 120 S N 0.387 115.996 115.700 -0.152 0.000 2.601 120 S HA 0.144 4.486 4.470 -0.214 0.000 0.271 120 S C 1.432 175.978 174.600 -0.090 0.000 1.305 120 S CA 0.142 58.280 58.200 -0.104 0.000 1.022 120 S CB 0.597 63.745 63.200 -0.087 0.000 0.940 120 S HN 0.481 nan 8.310 nan 0.000 0.525 121 S N 0.872 116.536 115.700 -0.060 0.000 2.402 121 S HA -0.174 4.167 4.470 -0.214 0.000 0.229 121 S C 1.638 176.212 174.600 -0.042 0.000 1.021 121 S CA 0.886 59.061 58.200 -0.042 0.000 0.974 121 S CB -0.800 62.386 63.200 -0.023 0.000 0.800 121 S HN 0.898 nan 8.310 nan 0.000 0.484 122 E N 1.414 121.587 120.200 -0.045 0.000 2.268 122 E HA -0.225 3.997 4.350 -0.214 0.000 0.195 122 E C 2.041 178.612 176.600 -0.049 0.000 0.995 122 E CA 1.128 57.503 56.400 -0.041 0.000 0.836 122 E CB -0.416 29.262 29.700 -0.037 0.000 0.763 122 E HN 0.805 nan 8.360 nan 0.000 0.491 123 Q N 0.736 120.495 119.800 -0.068 0.000 2.134 123 Q HA 0.026 4.238 4.340 -0.214 0.000 0.195 123 Q C 2.490 178.443 176.000 -0.078 0.000 0.958 123 Q CA 0.300 56.056 55.803 -0.078 0.000 0.840 123 Q CB 0.073 28.747 28.738 -0.107 0.000 0.918 123 Q HN 0.279 nan 8.270 nan 0.000 0.467 124 L N 0.471 121.642 121.223 -0.087 0.000 2.079 124 L HA -0.194 4.018 4.340 -0.214 0.000 0.210 124 L C 2.355 179.206 176.870 -0.033 0.000 1.081 124 L CA 1.503 56.302 54.840 -0.068 0.000 0.752 124 L CB -0.502 41.525 42.059 -0.054 0.000 0.896 124 L HN 0.271 nan 8.230 nan 0.000 0.433 125 T N -1.760 112.776 114.554 -0.029 0.000 2.849 125 T HA -0.198 4.024 4.350 -0.214 0.000 0.270 125 T C 2.055 176.745 174.700 -0.017 0.000 1.066 125 T CA 1.637 63.727 62.100 -0.017 0.000 1.130 125 T CB -0.127 68.731 68.868 -0.017 0.000 0.864 125 T HN 0.284 nan 8.240 nan 0.000 0.481 126 S N -0.566 115.119 115.700 -0.026 0.000 2.527 126 S HA 0.243 4.585 4.470 -0.214 0.000 0.222 126 S C 1.760 176.347 174.600 -0.022 0.000 0.985 126 S CA 1.034 59.219 58.200 -0.024 0.000 0.921 126 S CB -0.406 62.775 63.200 -0.032 0.000 0.772 126 S HN 0.755 nan 8.310 nan 0.000 0.529 127 G N -0.443 108.344 108.800 -0.022 0.000 2.176 127 G HA2 -0.106 3.726 3.960 -0.214 0.000 0.232 127 G HA3 -0.106 3.726 3.960 -0.214 0.000 0.232 127 G C 0.268 175.152 174.900 -0.025 0.000 0.986 127 G CA -0.088 45.004 45.100 -0.014 0.000 0.643 127 G HN 0.962 nan 8.290 nan 0.000 0.522 128 G N -0.833 107.937 108.800 -0.051 0.000 2.489 128 G HA2 0.867 4.699 3.960 -0.214 0.000 0.327 128 G HA3 0.867 4.699 3.960 -0.214 0.000 0.327 128 G C -0.393 174.421 174.900 -0.142 0.000 1.189 128 G CA -0.086 44.968 45.100 -0.077 0.000 0.962 128 G HN 1.643 nan 8.290 nan 0.000 0.486 129 A N 0.636 123.339 122.820 -0.195 0.000 2.569 129 A HA 0.682 4.873 4.320 -0.214 0.000 0.282 129 A C -0.263 177.126 177.584 -0.324 0.000 1.165 129 A CA -0.441 51.369 52.037 -0.379 0.000 0.747 129 A CB 1.065 19.667 19.000 -0.664 0.000 1.215 129 A HN 0.652 nan 8.150 nan 0.000 0.431 130 S N 0.973 116.509 115.700 -0.273 0.000 2.442 130 S HA 0.576 4.918 4.470 -0.214 0.000 0.297 130 S C -0.051 174.418 174.600 -0.218 0.000 1.131 130 S CA -0.437 57.631 58.200 -0.220 0.000 1.092 130 S CB 1.332 64.442 63.200 -0.150 0.000 0.998 130 S HN 0.607 nan 8.310 nan 0.000 0.478 131 V N 4.124 123.908 119.914 -0.216 0.000 2.435 131 V HA 0.506 4.497 4.120 -0.214 0.000 0.290 131 V C -0.287 175.811 176.094 0.007 0.000 1.030 131 V CA -0.661 61.593 62.300 -0.075 0.000 0.881 131 V CB 1.585 33.391 31.823 -0.028 0.000 0.983 131 V HN 0.647 nan 8.190 nan 0.000 0.445 132 V N 3.374 123.397 119.914 0.181 0.000 2.495 132 V HA 0.457 4.449 4.120 -0.214 0.000 0.298 132 V C -0.301 175.970 176.094 0.295 0.000 1.031 132 V CA -0.418 61.988 62.300 0.177 0.000 0.871 132 V CB 1.826 33.588 31.823 -0.101 0.000 0.988 132 V HN 0.978 nan 8.190 nan 0.000 0.432 133 c N 5.333 124.101 118.600 0.280 0.000 2.369 133 c HA 0.681 5.123 4.570 -0.214 0.000 0.322 133 c C -0.491 173.663 174.090 0.107 0.000 1.258 133 c CA -0.743 55.642 56.329 0.093 0.000 1.487 133 c CB 0.585 43.033 42.510 -0.103 0.000 2.165 133 c HN 0.667 nan 8.230 nan 0.000 0.483 134 F N 4.629 124.705 119.950 0.210 0.000 2.420 134 F HA 0.575 4.979 4.527 -0.205 0.000 0.342 134 F C 0.112 175.958 175.800 0.077 0.000 1.113 134 F CA -1.134 56.958 58.000 0.154 0.000 1.059 134 F CB 0.889 40.027 39.000 0.230 0.000 1.128 134 F HN 0.147 nan 8.300 nan 0.000 0.475 135 L N 4.272 125.652 121.223 0.261 0.000 2.324 135 L HA 0.392 4.604 4.340 -0.214 0.000 0.274 135 L C -0.602 176.454 176.870 0.310 0.000 1.012 135 L CA -0.271 54.679 54.840 0.184 0.000 0.859 135 L CB 0.750 42.826 42.059 0.028 0.000 1.224 135 L HN 0.633 nan 8.230 nan 0.000 0.429 136 N N 3.033 121.877 118.700 0.240 0.000 2.361 136 N HA 0.367 4.978 4.740 -0.214 0.000 0.302 136 N C -0.375 175.227 175.510 0.154 0.000 1.074 136 N CA -0.756 52.388 53.050 0.156 0.000 0.850 136 N CB 0.981 39.512 38.487 0.073 0.000 1.228 136 N HN 0.386 nan 8.380 nan 0.000 0.491 137 N N 0.754 119.469 118.700 0.025 0.000 2.726 137 N HA -0.174 4.437 4.740 -0.214 0.000 0.253 137 N C -1.662 173.902 175.510 0.090 0.000 1.059 137 N CA 0.738 53.788 53.050 0.002 0.000 0.701 137 N CB -1.286 37.218 38.487 0.027 0.000 0.899 137 N HN 0.477 nan 8.380 nan 0.000 0.548 138 F N -1.972 118.024 119.950 0.076 0.000 2.598 138 F HA 0.843 5.242 4.527 -0.213 0.000 0.327 138 F C -0.458 175.512 175.800 0.284 0.000 1.057 138 F CA -1.316 56.708 58.000 0.041 0.000 0.957 138 F CB 1.476 40.325 39.000 -0.251 0.000 1.278 138 F HN 0.006 nan 8.300 nan 0.000 0.484 139 Y N 2.085 122.666 120.300 0.469 0.000 2.436 139 Y HA 0.497 4.919 4.550 -0.214 0.000 0.327 139 Y C -2.946 173.316 175.900 0.603 0.000 1.138 139 Y CA -2.165 56.236 58.100 0.502 0.000 1.042 139 Y CB 2.500 41.128 38.460 0.280 0.000 1.302 139 Y HN 0.507 nan 8.280 nan 0.000 0.439 140 P HA 0.184 nan 4.420 nan 0.000 0.293 140 P C -0.082 177.264 177.300 0.077 0.000 1.304 140 P CA -0.230 62.536 63.100 -0.557 0.000 0.767 140 P CB 1.443 32.883 31.700 -0.433 0.000 1.247 141 K N -0.651 119.572 120.400 -0.295 0.000 2.147 141 K HA -0.082 4.109 4.320 -0.214 0.000 0.205 141 K C 0.105 176.830 176.600 0.209 0.000 1.049 141 K CA 1.067 57.182 56.287 -0.286 0.000 0.936 141 K CB -0.337 31.563 32.500 -1.001 0.000 0.722 141 K HN 0.398 nan 8.250 nan 0.000 0.446 142 D N 0.996 121.419 120.400 0.038 0.000 2.417 142 D HA 0.111 4.622 4.640 -0.214 0.000 0.250 142 D C -0.409 175.992 176.300 0.169 0.000 1.166 142 D CA 0.575 54.610 54.000 0.057 0.000 0.881 142 D CB 0.917 41.686 40.800 -0.051 0.000 1.164 142 D HN 0.205 nan 8.370 nan 0.000 0.467 143 I N 1.786 122.491 120.570 0.224 0.000 2.841 143 I HA 0.192 4.234 4.170 -0.214 0.000 0.298 143 I C -1.387 174.797 176.117 0.112 0.000 1.304 143 I CA -0.738 60.623 61.300 0.102 0.000 1.019 143 I CB 2.286 40.173 38.000 -0.188 0.000 1.282 143 I HN 0.153 nan 8.210 nan 0.000 0.432 144 N N 5.626 124.336 118.700 0.017 0.000 2.362 144 N HA 0.583 5.194 4.740 -0.214 0.000 0.298 144 N C -1.967 173.513 175.510 -0.051 0.000 1.048 144 N CA -0.311 52.748 53.050 0.014 0.000 0.858 144 N CB 2.198 40.684 38.487 -0.002 0.000 1.218 144 N HN 0.342 nan 8.380 nan 0.000 0.488 145 V N 3.297 123.184 119.914 -0.045 0.000 2.531 145 V HA 0.404 4.396 4.120 -0.214 0.000 0.301 145 V C -0.400 175.627 176.094 -0.112 0.000 1.034 145 V CA -0.725 61.492 62.300 -0.138 0.000 0.865 145 V CB 1.697 33.412 31.823 -0.180 0.000 0.995 145 V HN 0.596 nan 8.190 nan 0.000 0.424 146 K N 3.447 123.740 120.400 -0.178 0.000 2.221 146 K HA 0.518 4.710 4.320 -0.214 0.000 0.258 146 K C -1.560 174.910 176.600 -0.216 0.000 0.944 146 K CA -0.480 55.745 56.287 -0.103 0.000 0.823 146 K CB 2.279 34.743 32.500 -0.059 0.000 1.113 146 K HN 0.565 nan 8.250 nan 0.000 0.431 147 W N 2.662 123.955 121.300 -0.012 0.000 2.429 147 W HA 0.340 4.860 4.660 -0.235 0.000 0.314 147 W C -0.041 176.449 176.519 -0.048 0.000 1.062 147 W CA -0.574 56.762 57.345 -0.014 0.000 1.211 147 W CB 1.244 30.711 29.460 0.012 0.000 1.305 147 W HN 0.083 nan 8.180 nan 0.000 0.476 148 K N 4.934 125.428 120.400 0.155 0.000 2.345 148 K HA 0.584 4.775 4.320 -0.214 0.000 0.255 148 K C -1.027 175.528 176.600 -0.075 0.000 0.934 148 K CA -0.961 55.334 56.287 0.013 0.000 0.801 148 K CB 2.351 34.824 32.500 -0.045 0.000 1.137 148 K HN 0.428 nan 8.250 nan 0.000 0.424 149 I N 2.345 122.796 120.570 -0.198 0.000 2.418 149 I HA 0.077 4.118 4.170 -0.214 0.000 0.287 149 I C -0.431 175.442 176.117 -0.406 0.000 1.008 149 I CA -0.470 60.556 61.300 -0.457 0.000 1.104 149 I CB 1.527 39.193 38.000 -0.556 0.000 1.264 149 I HN 0.590 nan 8.210 nan 0.000 0.438 150 D N 5.529 125.703 120.400 -0.378 0.000 2.701 150 D HA -0.204 4.307 4.640 -0.214 0.000 0.235 150 D C 1.150 177.360 176.300 -0.149 0.000 1.155 150 D CA 1.830 55.702 54.000 -0.212 0.000 0.649 150 D CB -0.743 39.983 40.800 -0.123 0.000 1.050 150 D HN 1.141 nan 8.370 nan 0.000 0.425 151 G N -1.552 107.161 108.800 -0.145 0.000 2.217 151 G HA2 -0.269 3.562 3.960 -0.214 0.000 0.246 151 G HA3 -0.269 3.562 3.960 -0.214 0.000 0.246 151 G C 0.314 175.163 174.900 -0.084 0.000 0.990 151 G CA 0.714 45.756 45.100 -0.098 0.000 0.627 151 G HN 1.239 nan 8.290 nan 0.000 0.522 152 S N -0.219 115.421 115.700 -0.100 0.000 2.532 152 S HA 0.748 5.090 4.470 -0.214 0.000 0.301 152 S C -0.143 174.418 174.600 -0.063 0.000 1.083 152 S CA -0.156 58.000 58.200 -0.074 0.000 1.025 152 S CB 2.938 66.099 63.200 -0.066 0.000 1.056 152 S HN 0.528 nan 8.310 nan 0.000 0.494 158 V N 1.736 121.634 119.914 -0.026 0.000 2.495 158 V HA 0.576 4.567 4.120 -0.214 0.000 0.298 158 V C -0.294 175.831 176.094 0.052 0.000 1.031 158 V CA -0.911 61.387 62.300 -0.003 0.000 0.871 158 V CB 2.094 33.964 31.823 0.078 0.000 0.988 158 V HN 0.240 nan 8.190 nan 0.000 0.432 159 L N 4.593 125.851 121.223 0.059 0.000 2.298 159 L HA 0.533 4.744 4.340 -0.214 0.000 0.284 159 L C -0.263 176.678 176.870 0.118 0.000 1.013 159 L CA -0.036 54.854 54.840 0.084 0.000 0.824 159 L CB 1.422 43.518 42.059 0.062 0.000 1.221 159 L HN 0.740 nan 8.230 nan 0.000 0.418 160 N N 1.696 120.481 118.700 0.142 0.000 2.399 160 N HA 0.453 5.064 4.740 -0.214 0.000 0.295 160 N C -0.749 174.859 175.510 0.163 0.000 1.048 160 N CA -0.258 52.858 53.050 0.110 0.000 0.886 160 N CB 2.227 40.793 38.487 0.132 0.000 1.185 160 N HN 0.417 nan 8.380 nan 0.000 0.487 161 S N 1.744 117.487 115.700 0.072 0.000 2.614 161 S HA 0.375 4.717 4.470 -0.214 0.000 0.288 161 S C -1.494 173.186 174.600 0.134 0.000 1.137 161 S CA -0.701 57.617 58.200 0.198 0.000 0.992 161 S CB 0.686 63.978 63.200 0.154 0.000 1.026 161 S HN 0.482 nan 8.310 nan 0.000 0.486 162 W N 3.746 125.117 121.300 0.120 0.000 2.438 162 W HA 0.286 4.819 4.660 -0.211 0.000 0.324 162 W C 0.914 177.498 176.519 0.107 0.000 1.119 162 W CA -0.750 56.673 57.345 0.129 0.000 1.221 162 W CB 1.633 31.160 29.460 0.111 0.000 1.253 162 W HN 0.757 nan 8.180 nan 0.000 0.555 163 T N -0.684 114.045 114.554 0.290 0.000 2.813 163 T HA 0.051 4.273 4.350 -0.214 0.000 0.297 163 T C 0.291 175.145 174.700 0.256 0.000 1.036 163 T CA -0.691 61.523 62.100 0.190 0.000 1.044 163 T CB 1.093 70.011 68.868 0.083 0.000 0.993 163 T HN 0.251 nan 8.240 nan 0.000 0.535 164 D N 0.777 121.272 120.400 0.158 0.000 2.362 164 D HA 0.031 4.543 4.640 -0.214 0.000 0.238 164 D C 0.520 176.846 176.300 0.043 0.000 1.212 164 D CA -0.024 54.060 54.000 0.139 0.000 0.902 164 D CB 0.457 41.300 40.800 0.072 0.000 1.180 164 D HN 0.663 nan 8.370 nan 0.000 0.445 165 Q N 0.556 120.307 119.800 -0.082 0.000 2.386 165 Q HA -0.062 4.150 4.340 -0.214 0.000 0.282 165 Q C -0.638 175.234 176.000 -0.214 0.000 1.050 165 Q CA 0.123 55.676 55.803 -0.416 0.000 0.918 165 Q CB 0.556 29.035 28.738 -0.431 0.000 1.266 165 Q HN 0.291 nan 8.270 nan 0.000 0.423 166 D N 0.656 120.916 120.400 -0.233 0.000 2.389 166 D HA 0.035 4.547 4.640 -0.214 0.000 0.247 166 D C 0.182 176.421 176.300 -0.102 0.000 1.128 166 D CA 0.234 54.154 54.000 -0.134 0.000 0.884 166 D CB 0.925 41.651 40.800 -0.124 0.000 1.194 166 D HN 0.465 nan 8.370 nan 0.000 0.441 167 S N 2.631 118.293 115.700 -0.062 0.000 2.481 167 S HA -0.080 4.262 4.470 -0.214 0.000 0.231 167 S C 1.502 176.082 174.600 -0.033 0.000 0.996 167 S CA 0.459 58.637 58.200 -0.037 0.000 0.942 167 S CB 0.014 63.203 63.200 -0.018 0.000 0.768 167 S HN 0.549 nan 8.310 nan 0.000 0.520 168 K N 1.282 121.656 120.400 -0.043 0.000 2.225 168 K HA -0.012 4.180 4.320 -0.214 0.000 0.204 168 K C 0.917 177.489 176.600 -0.047 0.000 1.047 168 K CA 1.304 57.569 56.287 -0.037 0.000 0.970 168 K CB 0.112 32.593 32.500 -0.031 0.000 0.939 168 K HN 0.260 nan 8.250 nan 0.000 0.472 169 D N -0.895 119.468 120.400 -0.061 0.000 2.398 169 D HA 0.092 4.604 4.640 -0.214 0.000 0.210 169 D C -0.182 176.059 176.300 -0.099 0.000 1.094 169 D CA 0.184 54.143 54.000 -0.067 0.000 0.839 169 D CB 0.715 41.485 40.800 -0.051 0.000 0.963 169 D HN 0.120 nan 8.370 nan 0.000 0.506 170 S N -0.937 114.690 115.700 -0.122 0.000 3.380 170 S HA -0.195 4.146 4.470 -0.214 0.000 0.300 170 S C 0.619 175.107 174.600 -0.187 0.000 1.255 170 S CA 1.104 59.203 58.200 -0.168 0.000 0.963 170 S CB -2.729 60.367 63.200 -0.173 0.000 1.106 170 S HN 0.850 nan 8.310 nan 0.000 0.629 171 T N -1.109 113.345 114.554 -0.167 0.000 2.881 171 T HA 0.703 4.925 4.350 -0.214 0.000 0.278 171 T C -0.103 174.364 174.700 -0.387 0.000 0.982 171 T CA -0.588 61.432 62.100 -0.134 0.000 0.989 171 T CB 0.833 69.661 68.868 -0.066 0.000 1.058 171 T HN 0.185 nan 8.240 nan 0.000 0.529 172 Y N -0.410 119.716 120.300 -0.289 0.000 2.534 172 Y HA 0.631 5.053 4.550 -0.214 0.000 0.329 172 Y C 0.783 176.239 175.900 -0.740 0.000 1.154 172 Y CA -0.734 57.096 58.100 -0.451 0.000 1.192 172 Y CB 2.177 40.343 38.460 -0.490 0.000 1.275 172 Y HN 0.747 nan 8.280 nan 0.000 0.491 173 S N 2.198 117.755 115.700 -0.238 0.000 2.599 173 S HA 0.654 4.996 4.470 -0.214 0.000 0.287 173 S C -1.334 173.262 174.600 -0.006 0.000 1.105 173 S CA -0.918 57.204 58.200 -0.129 0.000 0.899 173 S CB 1.940 65.097 63.200 -0.070 0.000 1.100 173 S HN 0.607 nan 8.310 nan 0.000 0.482 174 M N 2.067 121.706 119.600 0.064 0.000 2.446 174 M HA 0.518 4.870 4.480 -0.214 0.000 0.294 174 M C -1.509 174.782 176.300 -0.015 0.000 1.158 174 M CA -0.388 54.780 55.300 -0.220 0.000 0.899 174 M CB 2.131 34.337 32.600 -0.656 0.000 1.687 174 M HN 0.659 nan 8.290 nan 0.000 0.455 175 S N 2.026 117.736 115.700 0.017 0.000 2.454 175 S HA 0.590 4.931 4.470 -0.214 0.000 0.306 175 S C -1.073 173.590 174.600 0.104 0.000 1.100 175 S CA -0.362 57.973 58.200 0.225 0.000 1.087 175 S CB 1.382 64.794 63.200 0.353 0.000 1.019 175 S HN 0.693 nan 8.310 nan 0.000 0.480 176 S N 3.365 119.165 115.700 0.167 0.000 2.498 176 S HA 0.645 4.986 4.470 -0.214 0.000 0.317 176 S C -0.882 173.937 174.600 0.364 0.000 1.090 176 S CA -0.424 57.926 58.200 0.250 0.000 1.089 176 S CB 0.916 64.288 63.200 0.287 0.000 0.997 176 S HN 0.735 nan 8.310 nan 0.000 0.470 177 T N 5.373 120.054 114.554 0.211 0.000 2.786 177 T HA 0.448 4.670 4.350 -0.214 0.000 0.283 177 T C -0.901 173.710 174.700 -0.150 0.000 0.992 177 T CA -0.423 61.708 62.100 0.051 0.000 0.954 177 T CB 1.028 69.904 68.868 0.014 0.000 0.934 177 T HN 0.550 nan 8.240 nan 0.000 0.440 178 L N 4.045 124.972 121.223 -0.493 0.000 2.272 178 L HA 0.618 4.829 4.340 -0.214 0.000 0.289 178 L C -0.344 176.301 176.870 -0.375 0.000 1.032 178 L CA 0.177 54.621 54.840 -0.660 0.000 0.810 178 L CB 1.045 42.251 42.059 -1.422 0.000 1.205 178 L HN 0.548 nan 8.230 nan 0.000 0.422 179 T N 6.600 121.016 114.554 -0.230 0.000 2.779 179 T HA 0.661 4.883 4.350 -0.214 0.000 0.280 179 T C -0.250 174.386 174.700 -0.107 0.000 0.987 179 T CA -0.309 61.697 62.100 -0.157 0.000 0.966 179 T CB 0.867 69.670 68.868 -0.108 0.000 0.933 179 T HN 0.482 nan 8.240 nan 0.000 0.442 180 L N 2.004 123.175 121.223 -0.087 0.000 2.279 180 L HA 0.650 4.862 4.340 -0.214 0.000 0.262 180 L C 0.936 177.800 176.870 -0.011 0.000 1.019 180 L CA -1.337 53.496 54.840 -0.012 0.000 0.823 180 L CB 1.938 44.043 42.059 0.077 0.000 1.358 180 L HN 0.642 nan 8.230 nan 0.000 0.432 181 T N -3.069 111.502 114.554 0.030 0.000 2.868 181 T HA 0.128 4.349 4.350 -0.214 0.000 0.292 181 T C 0.787 175.527 174.700 0.067 0.000 1.028 181 T CA -0.523 61.595 62.100 0.029 0.000 1.059 181 T CB 1.445 70.336 68.868 0.038 0.000 0.991 181 T HN 0.716 nan 8.240 nan 0.000 0.531 182 K N 0.533 120.963 120.400 0.050 0.000 2.057 182 K HA -0.174 4.018 4.320 -0.214 0.000 0.207 182 K C 1.503 178.187 176.600 0.138 0.000 1.049 182 K CA 1.763 58.109 56.287 0.098 0.000 0.931 182 K CB -0.348 32.184 32.500 0.055 0.000 0.714 182 K HN 0.625 nan 8.250 nan 0.000 0.440 183 D N 0.558 121.010 120.400 0.086 0.000 2.133 183 D HA -0.188 4.323 4.640 -0.214 0.000 0.195 183 D C 1.850 178.202 176.300 0.087 0.000 0.997 183 D CA 1.329 55.370 54.000 0.069 0.000 0.840 183 D CB -0.122 40.704 40.800 0.044 0.000 0.947 183 D HN 0.324 nan 8.370 nan 0.000 0.452 184 E N -0.441 119.831 120.200 0.120 0.000 2.046 184 E HA -0.172 4.050 4.350 -0.214 0.000 0.190 184 E C 2.006 178.765 176.600 0.265 0.000 0.982 184 E CA 0.722 57.221 56.400 0.165 0.000 0.800 184 E CB -0.596 29.202 29.700 0.163 0.000 0.756 184 E HN 0.356 nan 8.360 nan 0.000 0.449 185 Y N 1.592 121.978 120.300 0.142 0.000 2.193 185 Y HA -0.194 4.302 4.550 -0.090 0.000 0.285 185 Y C 1.597 177.613 175.900 0.195 0.000 1.166 185 Y CA 2.271 60.480 58.100 0.182 0.000 1.181 185 Y CB -0.036 38.441 38.460 0.028 0.000 0.976 185 Y HN 0.157 nan 8.280 nan 0.000 0.520 186 E N -0.573 119.673 120.200 0.077 0.000 2.482 186 E HA -0.070 4.151 4.350 -0.214 0.000 0.196 186 E C 1.904 178.452 176.600 -0.087 0.000 1.047 186 E CA 0.099 56.477 56.400 -0.037 0.000 0.869 186 E CB 0.022 29.745 29.700 0.037 0.000 0.836 186 E HN 0.522 nan 8.360 nan 0.000 0.520 187 R N -0.036 120.390 120.500 -0.124 0.000 2.240 187 R HA 0.059 4.271 4.340 -0.214 0.000 0.203 187 R C 0.543 176.512 176.300 -0.552 0.000 1.011 187 R CA 0.609 56.494 56.100 -0.358 0.000 1.007 187 R CB 0.257 30.260 30.300 -0.495 0.000 0.911 187 R HN 0.140 nan 8.270 nan 0.000 0.468 188 H N -1.790 117.251 119.070 -0.047 0.000 2.865 188 H HA 0.180 4.456 4.556 -0.467 0.000 0.372 188 H C -0.067 175.203 175.328 -0.096 0.000 1.173 188 H CA -0.714 55.269 56.048 -0.108 0.000 1.147 188 H CB 1.819 31.461 29.762 -0.201 0.000 1.805 188 H HN -0.060 nan 8.280 nan 0.000 0.553 189 N N 0.215 118.904 118.700 -0.019 0.000 2.508 189 N HA -0.064 4.548 4.740 -0.214 0.000 0.186 189 N C 0.055 175.531 175.510 -0.057 0.000 1.034 189 N CA 0.243 53.285 53.050 -0.013 0.000 0.885 189 N CB 0.681 39.157 38.487 -0.020 0.000 1.135 189 N HN 0.292 nan 8.380 nan 0.000 0.435 190 S N -0.011 115.549 115.700 -0.234 0.000 2.457 190 S HA 0.360 4.701 4.470 -0.214 0.000 0.289 190 S C -1.504 172.750 174.600 -0.577 0.000 1.163 190 S CA -0.509 57.523 58.200 -0.280 0.000 1.078 190 S CB 0.126 63.210 63.200 -0.193 0.000 0.987 190 S HN 0.194 nan 8.310 nan 0.000 0.482 191 Y N 2.663 122.679 120.300 -0.473 0.000 2.328 191 Y HA 0.452 5.045 4.550 0.072 0.000 0.336 191 Y C 0.506 176.266 175.900 -0.233 0.000 0.960 191 Y CA -0.602 57.263 58.100 -0.391 0.000 1.134 191 Y CB 2.308 40.363 38.460 -0.675 0.000 1.166 191 Y HN 0.480 nan 8.280 nan 0.000 0.464 192 T N 2.986 117.588 114.554 0.080 0.000 2.921 192 T HA 0.425 4.646 4.350 -0.214 0.000 0.297 192 T C -1.093 173.543 174.700 -0.107 0.000 1.013 192 T CA -0.715 61.377 62.100 -0.014 0.000 0.990 192 T CB 0.530 69.353 68.868 -0.075 0.000 1.023 192 T HN 0.761 nan 8.240 nan 0.000 0.447 193 c N 2.415 120.803 118.600 -0.354 0.000 2.379 193 c HA 0.836 5.278 4.570 -0.214 0.000 0.323 193 c C -0.399 173.443 174.090 -0.413 0.000 1.262 193 c CA -0.798 55.090 56.329 -0.736 0.000 1.581 193 c CB 0.256 42.002 42.510 -1.274 0.000 2.221 193 c HN 0.919 nan 8.230 nan 0.000 0.497 194 E N 2.065 122.045 120.200 -0.368 0.000 2.185 194 E HA 0.592 4.813 4.350 -0.214 0.000 0.261 194 E C -0.603 175.870 176.600 -0.213 0.000 0.879 194 E CA -0.313 55.953 56.400 -0.224 0.000 0.756 194 E CB 2.060 31.666 29.700 -0.156 0.000 1.152 194 E HN 0.970 nan 8.360 nan 0.000 0.416 195 A N 2.838 125.551 122.820 -0.178 0.000 2.276 195 A HA 0.521 4.712 4.320 -0.214 0.000 0.316 195 A C -0.283 177.238 177.584 -0.105 0.000 1.229 195 A CA -0.458 51.481 52.037 -0.164 0.000 0.851 195 A CB 0.810 19.698 19.000 -0.186 0.000 1.165 195 A HN 0.473 nan 8.150 nan 0.000 0.513 196 T N 3.322 117.828 114.554 -0.080 0.000 2.786 196 T HA 0.484 4.706 4.350 -0.214 0.000 0.283 196 T C -0.602 174.100 174.700 0.004 0.000 0.992 196 T CA -0.144 61.935 62.100 -0.035 0.000 0.954 196 T CB 0.361 69.207 68.868 -0.037 0.000 0.934 196 T HN 0.734 nan 8.240 nan 0.000 0.440 197 H N 2.192 121.201 119.070 -0.102 0.000 2.821 197 H HA 0.288 4.716 4.556 -0.214 0.000 0.373 197 H C 0.856 176.159 175.328 -0.042 0.000 1.165 197 H CA -0.833 55.155 56.048 -0.101 0.000 1.154 197 H CB 1.907 31.583 29.762 -0.144 0.000 1.765 197 H HN 0.646 nan 8.280 nan 0.000 0.549 198 K N 0.527 120.636 120.400 -0.485 0.000 2.360 198 K HA -0.104 4.087 4.320 -0.214 0.000 0.201 198 K C 1.173 177.720 176.600 -0.087 0.000 1.046 198 K CA 1.856 57.996 56.287 -0.244 0.000 0.945 198 K CB -0.182 32.166 32.500 -0.254 0.000 0.750 198 K HN 0.520 nan 8.250 nan 0.000 0.464 199 T N -2.160 112.413 114.554 0.032 0.000 2.977 199 T HA -0.064 4.158 4.350 -0.214 0.000 0.271 199 T C 0.895 175.650 174.700 0.093 0.000 1.105 199 T CA 0.652 62.843 62.100 0.151 0.000 1.116 199 T CB -0.007 69.046 68.868 0.309 0.000 0.878 199 T HN 0.207 nan 8.240 nan 0.000 0.509 200 S N -0.038 115.703 115.700 0.067 0.000 2.541 200 S HA 0.461 4.802 4.470 -0.214 0.000 0.271 200 S C 0.947 175.555 174.600 0.013 0.000 1.133 200 S CA -0.110 58.112 58.200 0.036 0.000 0.876 200 S CB 1.715 64.936 63.200 0.036 0.000 1.105 200 S HN 0.378 nan 8.310 nan 0.000 0.470 201 T N 0.557 115.114 114.554 0.005 0.000 3.055 201 T HA 0.140 4.362 4.350 -0.214 0.000 0.265 201 T C 0.581 175.276 174.700 -0.007 0.000 1.111 201 T CA 0.400 62.498 62.100 -0.004 0.000 1.118 201 T CB -0.248 68.617 68.868 -0.005 0.000 0.909 201 T HN 0.374 nan 8.240 nan 0.000 0.501 202 S N 3.711 119.409 115.700 -0.004 0.000 2.465 202 S HA 0.450 4.791 4.470 -0.214 0.000 0.279 202 S C -2.483 172.109 174.600 -0.014 0.000 1.201 202 S CA -1.103 57.091 58.200 -0.010 0.000 1.053 202 S CB 0.945 64.141 63.200 -0.007 0.000 0.953 202 S HN 0.311 nan 8.310 nan 0.000 0.488 203 P HA 0.174 nan 4.420 nan 0.000 0.269 203 P C -0.732 176.541 177.300 -0.045 0.000 1.209 203 P CA -0.375 62.700 63.100 -0.041 0.000 0.776 203 P CB 0.266 31.934 31.700 -0.053 0.000 0.876 204 I N 2.541 123.077 120.570 -0.057 0.000 2.352 204 I HA 0.122 4.164 4.170 -0.214 0.000 0.290 204 I C -0.112 175.954 176.117 -0.085 0.000 1.036 204 I CA 0.027 61.292 61.300 -0.060 0.000 1.336 204 I CB 0.772 38.736 38.000 -0.059 0.000 1.407 204 I HN 0.008 nan 8.210 nan 0.000 0.497 205 V N 7.169 127.038 119.914 -0.074 0.000 2.409 205 V HA 0.520 4.511 4.120 -0.214 0.000 0.291 205 V C -0.032 176.017 176.094 -0.076 0.000 1.020 205 V CA -0.827 61.421 62.300 -0.087 0.000 0.848 205 V CB 1.361 33.143 31.823 -0.068 0.000 0.990 205 V HN 0.500 nan 8.190 nan 0.000 0.430 206 K N 2.573 122.915 120.400 -0.096 0.000 2.324 206 K HA 0.782 4.973 4.320 -0.214 0.000 0.253 206 K C -0.648 175.930 176.600 -0.037 0.000 0.932 206 K CA -0.408 55.840 56.287 -0.064 0.000 0.799 206 K CB 2.285 34.736 32.500 -0.082 0.000 1.154 206 K HN 0.644 nan 8.250 nan 0.000 0.425 207 S N 2.004 117.713 115.700 0.014 0.000 2.564 207 S HA 0.820 5.162 4.470 -0.214 0.000 0.274 207 S C -1.604 173.091 174.600 0.159 0.000 1.124 207 S CA -0.779 57.442 58.200 0.035 0.000 0.869 207 S CB 0.648 63.835 63.200 -0.021 0.000 1.105 207 S HN 0.449 nan 8.310 nan 0.000 0.472 208 F N 1.265 121.273 119.950 0.096 0.000 2.629 208 F HA 0.738 5.177 4.527 -0.146 0.000 0.316 208 F C -0.852 175.033 175.800 0.142 0.000 1.081 208 F CA -0.997 57.060 58.000 0.095 0.000 0.954 208 F CB 1.158 40.210 39.000 0.087 0.000 1.337 208 F HN 0.371 nan 8.300 nan 0.000 0.474 209 N N 1.800 120.658 118.700 0.263 0.000 2.342 209 N HA 0.340 4.952 4.740 -0.214 0.000 0.293 209 N C 0.407 176.101 175.510 0.307 0.000 1.026 209 N CA -0.717 52.432 53.050 0.164 0.000 0.857 209 N CB 2.517 41.056 38.487 0.086 0.000 1.256 209 N HN 0.697 nan 8.380 nan 0.000 0.484 210 R N 1.272 121.929 120.500 0.262 0.000 2.117 210 R HA -0.194 4.017 4.340 -0.214 0.000 0.243 210 R C 1.311 177.694 176.300 0.138 0.000 1.143 210 R CA 1.866 58.102 56.100 0.226 0.000 0.968 210 R CB -0.195 30.146 30.300 0.068 0.000 0.863 210 R HN 0.697 nan 8.270 nan 0.000 0.444 211 N N 0.501 119.259 118.700 0.096 0.000 2.519 211 N HA -0.155 4.457 4.740 -0.214 0.000 0.186 211 N C 0.737 176.290 175.510 0.071 0.000 1.062 211 N CA 1.035 54.124 53.050 0.065 0.000 0.910 211 N CB 0.061 38.573 38.487 0.042 0.000 0.958 211 N HN 0.330 nan 8.380 nan 0.000 0.445 212 E N -0.605 119.655 120.200 0.099 0.000 2.481 212 E HA 0.126 4.348 4.350 -0.214 0.000 0.198 212 E C 0.055 176.704 176.600 0.081 0.000 1.027 212 E CA -0.383 56.068 56.400 0.085 0.000 0.900 212 E CB 0.250 30.005 29.700 0.092 0.000 0.993 212 E HN 0.321 nan 8.360 nan 0.000 0.482 213 C N 0.000 119.355 119.300 0.092 0.000 2.653 213 C HA 0.000 4.332 4.460 -0.214 0.000 0.325 213 C CA 0.000 59.053 59.018 0.059 0.000 1.963 213 C CB 0.000 27.783 27.740 0.072 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568