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 2r2h_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 GSERQNGVLN 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 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 1.898 122.483 120.570 0.024 0.000 2.297 2 I HA 0.275 4.435 4.170 -0.016 0.000 0.291 2 I C 0.362 176.488 176.117 0.015 0.000 1.033 2 I CA -0.729 60.580 61.300 0.015 0.000 1.253 2 I CB 1.772 39.780 38.000 0.014 0.000 1.396 2 I HN -0.291 nan 8.210 nan 0.000 0.476 3 V N 7.423 127.347 119.914 0.017 0.000 2.432 3 V HA 0.332 4.442 4.120 -0.016 0.000 0.275 3 V C 0.377 176.488 176.094 0.029 0.000 1.043 3 V CA -0.390 61.926 62.300 0.026 0.000 0.925 3 V CB 1.314 33.153 31.823 0.028 0.000 0.985 3 V HN 0.578 nan 8.190 nan 0.000 0.466 4 M N 4.760 124.382 119.600 0.036 0.000 2.268 4 M HA 0.514 4.984 4.480 -0.016 0.000 0.344 4 M C -0.146 176.193 176.300 0.065 0.000 1.106 4 M CA -0.223 55.102 55.300 0.041 0.000 1.010 4 M CB 1.416 34.030 32.600 0.023 0.000 1.649 4 M HN 0.758 nan 8.290 nan 0.000 0.443 5 S N 3.528 119.271 115.700 0.070 0.000 2.547 5 S HA 0.743 5.203 4.470 -0.016 0.000 0.281 5 S C -1.028 173.632 174.600 0.099 0.000 1.118 5 S CA -0.889 57.360 58.200 0.082 0.000 0.947 5 S CB 2.430 65.671 63.200 0.068 0.000 1.053 5 S HN 0.686 nan 8.310 nan 0.000 0.482 6 Q N 1.165 121.032 119.800 0.112 0.000 2.345 6 Q HA 0.757 5.088 4.340 -0.016 0.000 0.268 6 Q C -1.082 174.993 176.000 0.124 0.000 1.054 6 Q CA -0.820 55.067 55.803 0.141 0.000 0.835 6 Q CB 2.243 31.078 28.738 0.162 0.000 1.339 6 Q HN 0.780 nan 8.270 nan 0.000 0.447 7 S N 1.509 117.292 115.700 0.138 0.000 2.540 7 S HA 0.648 5.108 4.470 -0.016 0.000 0.275 7 S C -2.688 171.975 174.600 0.105 0.000 1.123 7 S CA -1.509 56.753 58.200 0.103 0.000 0.907 7 S CB 1.467 64.718 63.200 0.084 0.000 1.081 7 S HN 0.344 nan 8.310 nan 0.000 0.476 8 P HA 0.308 nan 4.420 nan 0.000 0.275 8 P C 0.418 177.759 177.300 0.068 0.000 1.266 8 P CA -0.336 62.802 63.100 0.062 0.000 0.793 8 P CB 0.517 32.246 31.700 0.048 0.000 1.074 9 S N -0.671 115.062 115.700 0.055 0.000 2.368 9 S HA -0.030 4.430 4.470 -0.016 0.000 0.225 9 S C 1.045 175.675 174.600 0.050 0.000 1.030 9 S CA 1.392 59.623 58.200 0.051 0.000 0.999 9 S CB -0.408 62.817 63.200 0.042 0.000 0.844 9 S HN 0.803 nan 8.310 nan 0.000 0.459 10 S N -0.153 115.576 115.700 0.049 0.000 2.588 10 S HA 0.764 5.224 4.470 -0.016 0.000 0.269 10 S C -1.085 173.546 174.600 0.051 0.000 1.157 10 S CA -1.161 57.071 58.200 0.054 0.000 0.824 10 S CB 1.793 65.022 63.200 0.048 0.000 1.126 10 S HN 0.507 nan 8.310 nan 0.000 0.464 11 L N -2.041 119.218 121.223 0.059 0.000 2.838 11 L HA 1.023 5.353 4.340 -0.016 0.000 0.266 11 L C -1.496 175.415 176.870 0.068 0.000 1.040 11 L CA -1.298 53.573 54.840 0.052 0.000 0.906 11 L CB 1.140 43.221 42.059 0.036 0.000 1.501 11 L HN 1.172 nan 8.230 nan 0.000 0.407 12 A N 1.203 124.063 122.820 0.068 0.000 2.393 12 A HA 0.900 5.210 4.320 -0.016 0.000 0.306 12 A C -1.178 176.439 177.584 0.055 0.000 1.050 12 A CA -0.624 51.463 52.037 0.084 0.000 0.724 12 A CB 2.032 21.114 19.000 0.137 0.000 1.248 12 A HN 0.626 nan 8.150 nan 0.000 0.424 13 V N 1.295 121.232 119.914 0.037 0.000 2.789 13 V HA 0.474 4.584 4.120 -0.016 0.000 0.311 13 V C 0.330 176.422 176.094 -0.005 0.000 1.073 13 V CA -0.676 61.628 62.300 0.007 0.000 0.921 13 V CB 2.214 34.025 31.823 -0.020 0.000 1.009 13 V HN 0.955 nan 8.190 nan 0.000 0.426 14 S N 2.462 118.153 115.700 -0.016 0.000 2.576 14 S HA 0.536 4.996 4.470 -0.016 0.000 0.276 14 S C 0.516 175.088 174.600 -0.046 0.000 1.339 14 S CA -0.086 58.092 58.200 -0.036 0.000 1.039 14 S CB 1.180 64.360 63.200 -0.034 0.000 0.902 14 S HN 1.160 nan 8.310 nan 0.000 0.516 15 A N 1.404 124.191 122.820 -0.054 0.000 2.540 15 A HA 0.488 4.798 4.320 -0.016 0.000 0.239 15 A C 1.521 179.073 177.584 -0.053 0.000 1.061 15 A CA 0.301 52.305 52.037 -0.055 0.000 0.758 15 A CB -1.031 17.937 19.000 -0.054 0.000 0.991 15 A HN 1.779 nan 8.150 nan 0.000 0.502 16 G N 1.573 110.336 108.800 -0.061 0.000 2.213 16 G HA2 -0.192 3.758 3.960 -0.016 0.000 0.236 16 G HA3 -0.192 3.758 3.960 -0.016 0.000 0.236 16 G C 0.102 174.964 174.900 -0.064 0.000 0.991 16 G CA 0.468 45.532 45.100 -0.059 0.000 0.629 16 G HN 0.861 nan 8.290 nan 0.000 0.517 17 E N 0.292 120.453 120.200 -0.064 0.000 2.292 17 E HA 0.533 4.874 4.350 -0.016 0.000 0.258 17 E C 0.096 176.644 176.600 -0.087 0.000 1.115 17 E CA -0.703 55.659 56.400 -0.064 0.000 0.929 17 E CB 1.078 30.749 29.700 -0.049 0.000 1.161 17 E HN 0.197 nan 8.360 nan 0.000 0.453 18 K N 0.843 121.193 120.400 -0.083 0.000 2.143 18 K HA 0.347 4.657 4.320 -0.016 0.000 0.272 18 K C -1.264 175.273 176.600 -0.105 0.000 1.001 18 K CA -0.410 55.814 56.287 -0.104 0.000 0.915 18 K CB 1.071 33.517 32.500 -0.089 0.000 1.047 18 K HN 0.191 nan 8.250 nan 0.000 0.458 19 V N 2.676 122.504 119.914 -0.143 0.000 2.540 19 V HA 0.361 4.471 4.120 -0.016 0.000 0.302 19 V C -0.306 175.693 176.094 -0.157 0.000 1.035 19 V CA -0.746 61.468 62.300 -0.143 0.000 0.873 19 V CB 1.692 33.401 31.823 -0.190 0.000 0.992 19 V HN 1.000 nan 8.190 nan 0.000 0.428 20 T N 3.669 118.152 114.554 -0.118 0.000 2.886 20 T HA 0.859 5.199 4.350 -0.016 0.000 0.292 20 T C -0.824 173.827 174.700 -0.080 0.000 1.012 20 T CA -0.724 61.306 62.100 -0.115 0.000 0.982 20 T CB 1.771 70.593 68.868 -0.077 0.000 1.018 20 T HN 0.824 nan 8.240 nan 0.000 0.451 21 M N 1.029 120.577 119.600 -0.086 0.000 2.575 21 M HA 0.802 5.272 4.480 -0.016 0.000 0.284 21 M C -1.431 174.943 176.300 0.122 0.000 1.253 21 M CA -0.805 54.501 55.300 0.010 0.000 0.861 21 M CB 2.339 34.944 32.600 0.008 0.000 1.733 21 M HN 0.464 nan 8.290 nan 0.000 0.462 22 S N 0.707 116.543 115.700 0.225 0.000 2.568 22 S HA 0.768 5.228 4.470 -0.016 0.000 0.302 22 S C -1.493 173.337 174.600 0.382 0.000 1.082 22 S CA -0.706 57.669 58.200 0.291 0.000 1.009 22 S CB 1.911 65.211 63.200 0.167 0.000 1.069 22 S HN 0.818 nan 8.310 nan 0.000 0.500 23 c N 3.155 121.987 118.600 0.387 0.000 2.505 23 c HA 0.675 5.235 4.570 -0.016 0.000 0.342 23 c C -0.738 173.504 174.090 0.252 0.000 1.121 23 c CA -0.691 55.793 56.329 0.259 0.000 1.306 23 c CB -0.081 42.467 42.510 0.063 0.000 1.897 23 c HN 1.007 nan 8.230 nan 0.000 0.446 24 K N 3.931 124.430 120.400 0.164 0.000 2.221 24 K HA 0.678 4.988 4.320 -0.016 0.000 0.258 24 K C -0.635 176.035 176.600 0.116 0.000 0.944 24 K CA -0.053 56.317 56.287 0.138 0.000 0.823 24 K CB 1.646 34.196 32.500 0.084 0.000 1.113 24 K HN 0.684 nan 8.250 nan 0.000 0.431 25 S N 1.306 117.081 115.700 0.125 0.000 2.475 25 S HA 0.127 4.587 4.470 -0.016 0.000 0.298 25 S C 0.869 175.489 174.600 0.034 0.000 1.119 25 S CA -0.552 57.695 58.200 0.078 0.000 1.085 25 S CB 1.235 64.503 63.200 0.112 0.000 1.028 25 S HN 0.726 nan 8.310 nan 0.000 0.489 26 S N 3.180 118.889 115.700 0.015 0.000 2.474 26 S HA -0.026 4.434 4.470 -0.016 0.000 0.235 26 S C 0.546 175.132 174.600 -0.024 0.000 0.997 26 S CA 0.416 58.616 58.200 0.000 0.000 0.949 26 S CB -0.558 62.644 63.200 0.004 0.000 0.766 26 S HN 0.868 nan 8.310 nan 0.000 0.517 27 Q N -0.194 119.577 119.800 -0.049 0.000 2.511 27 Q HA 0.605 4.935 4.340 -0.016 0.000 0.289 27 Q C -0.895 175.015 176.000 -0.150 0.000 1.021 27 Q CA -0.900 54.844 55.803 -0.098 0.000 0.785 27 Q CB 1.186 29.855 28.738 -0.116 0.000 1.472 27 Q HN 0.008 nan 8.270 nan 0.000 0.411 28 S N 0.682 116.270 115.700 -0.188 0.000 2.558 28 S HA 0.203 4.664 4.470 -0.016 0.000 0.288 28 S C 0.205 174.576 174.600 -0.382 0.000 1.318 28 S CA -0.113 57.973 58.200 -0.190 0.000 1.056 28 S CB -0.024 63.081 63.200 -0.158 0.000 0.853 28 S HN 0.510 nan 8.310 nan 0.000 0.505 29 L N 3.258 124.388 121.223 -0.154 0.000 2.694 29 L HA 0.460 4.790 4.340 -0.016 0.000 0.198 29 L C 0.617 177.488 176.870 0.003 0.000 1.903 29 L CA -1.216 53.528 54.840 -0.161 0.000 2.945 29 L CB -0.388 41.715 42.059 0.074 0.000 2.882 29 L HN 0.617 nan 8.230 nan 0.000 0.702 30 K N 1.399 121.803 120.400 0.007 0.000 2.510 30 K HA -0.230 4.081 4.320 -0.016 0.000 0.255 30 K C -0.660 176.079 176.600 0.231 0.000 1.054 30 K CA 0.734 57.051 56.287 0.051 0.000 1.102 30 K CB -0.453 31.907 32.500 -0.233 0.000 0.733 30 K HN 0.389 nan 8.250 nan 0.000 0.438 31 N N 1.353 120.241 118.700 0.314 0.000 2.434 31 N HA 0.106 4.836 4.740 -0.016 0.000 0.272 31 N C -0.868 174.963 175.510 0.534 0.000 1.040 31 N CA -0.282 52.981 53.050 0.355 0.000 0.956 31 N CB 0.517 39.260 38.487 0.427 0.000 1.108 31 N HN 0.362 nan 8.380 nan 0.000 0.481 32 Y N 3.125 123.553 120.300 0.213 0.000 2.736 32 Y HA 0.221 4.762 4.550 -0.016 0.000 0.339 32 Y C -0.218 175.669 175.900 -0.022 0.000 1.301 32 Y CA -0.629 57.586 58.100 0.191 0.000 1.676 32 Y CB 0.370 38.958 38.460 0.213 0.000 1.725 32 Y HN 0.244 nan 8.280 nan 0.000 0.466 33 L N 2.550 123.777 121.223 0.007 0.000 2.406 33 L HA 0.758 5.088 4.340 -0.016 0.000 0.272 33 L C -1.209 175.527 176.870 -0.224 0.000 0.980 33 L CA -0.255 54.388 54.840 -0.329 0.000 0.831 33 L CB 1.430 42.889 42.059 -1.001 0.000 1.253 33 L HN 0.398 nan 8.230 nan 0.000 0.406 34 A N 4.432 127.111 122.820 -0.235 0.000 2.356 34 A HA 0.794 5.104 4.320 -0.016 0.000 0.323 34 A C -2.015 175.384 177.584 -0.307 0.000 1.119 34 A CA -0.509 51.418 52.037 -0.184 0.000 0.790 34 A CB 1.015 19.932 19.000 -0.139 0.000 1.273 34 A HN 0.730 nan 8.150 nan 0.000 0.452 35 W N 0.365 121.547 121.300 -0.195 0.000 2.529 35 W HA 0.652 5.302 4.660 -0.017 0.000 0.321 35 W C -1.140 175.190 176.519 -0.315 0.000 1.047 35 W CA 0.154 57.459 57.345 -0.067 0.000 1.216 35 W CB 1.282 30.763 29.460 0.036 0.000 1.357 35 W HN 0.582 nan 8.180 nan 0.000 0.489 36 Y N 1.150 121.706 120.300 0.427 0.000 2.485 36 Y HA 0.363 4.903 4.550 -0.017 0.000 0.345 36 Y C 0.011 176.065 175.900 0.256 0.000 0.998 36 Y CA -1.425 56.848 58.100 0.288 0.000 1.059 36 Y CB 1.935 40.548 38.460 0.255 0.000 1.234 36 Y HN 0.301 nan 8.280 nan 0.000 0.461 37 Q N 2.707 122.620 119.800 0.188 0.000 2.293 37 Q HA 0.339 4.669 4.340 -0.016 0.000 0.261 37 Q C -1.381 174.584 176.000 -0.060 0.000 0.960 37 Q CA -0.814 54.905 55.803 -0.140 0.000 0.882 37 Q CB 1.536 30.157 28.738 -0.196 0.000 1.275 37 Q HN 0.805 nan 8.270 nan 0.000 0.445 38 Q N 4.117 123.848 119.800 -0.115 0.000 2.464 38 Q HA 0.295 4.625 4.340 -0.016 0.000 0.256 38 Q C -1.253 174.705 176.000 -0.070 0.000 1.020 38 Q CA -0.430 55.363 55.803 -0.018 0.000 0.716 38 Q CB 1.069 29.882 28.738 0.125 0.000 1.230 38 Q HN 0.500 nan 8.270 nan 0.000 0.494 39 K N 3.310 123.674 120.400 -0.060 0.000 2.202 39 K HA 0.290 4.600 4.320 -0.016 0.000 0.264 39 K C -2.409 174.182 176.600 -0.015 0.000 1.010 39 K CA -1.687 54.576 56.287 -0.040 0.000 0.940 39 K CB 0.372 32.858 32.500 -0.024 0.000 0.983 39 K HN 0.391 nan 8.250 nan 0.000 0.475 40 P HA -0.071 nan 4.420 nan 0.000 0.261 40 P C 0.423 177.724 177.300 0.002 0.000 1.183 40 P CA 0.963 64.067 63.100 0.007 0.000 0.761 40 P CB 0.380 32.086 31.700 0.010 0.000 0.785 41 G N 1.950 110.752 108.800 0.005 0.000 2.184 41 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.264 41 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.264 41 G C 0.069 174.964 174.900 -0.010 0.000 0.975 41 G CA -0.137 44.963 45.100 -0.001 0.000 0.642 41 G HN 0.574 nan 8.290 nan 0.000 0.536 42 Q N -0.066 119.727 119.800 -0.011 0.000 2.333 42 Q HA 0.692 5.022 4.340 -0.016 0.000 0.266 42 Q C 0.009 175.995 176.000 -0.024 0.000 1.053 42 Q CA -0.576 55.217 55.803 -0.017 0.000 0.890 42 Q CB 1.439 30.168 28.738 -0.015 0.000 1.337 42 Q HN 0.214 nan 8.270 nan 0.000 0.474 43 S N 1.645 117.328 115.700 -0.029 0.000 2.603 43 S HA 0.298 4.759 4.470 -0.016 0.000 0.268 43 S C -2.247 172.337 174.600 -0.026 0.000 1.317 43 S CA -0.949 57.225 58.200 -0.043 0.000 1.012 43 S CB 0.072 63.245 63.200 -0.044 0.000 0.926 43 S HN 0.356 nan 8.310 nan 0.000 0.539 44 P HA 0.189 nan 4.420 nan 0.000 0.269 44 P C -0.678 176.674 177.300 0.087 0.000 1.209 44 P CA -0.209 62.906 63.100 0.025 0.000 0.776 44 P CB 0.387 32.051 31.700 -0.060 0.000 0.876 45 K N 2.786 123.277 120.400 0.151 0.000 2.397 45 K HA 0.333 4.643 4.320 -0.016 0.000 0.253 45 K C -0.941 175.777 176.600 0.197 0.000 0.932 45 K CA -1.070 55.295 56.287 0.130 0.000 0.795 45 K CB 1.241 33.758 32.500 0.030 0.000 1.159 45 K HN 0.281 nan 8.250 nan 0.000 0.424 46 L N 5.738 127.068 121.223 0.179 0.000 2.513 46 L HA 0.031 4.361 4.340 -0.016 0.000 0.272 46 L C 0.219 177.027 176.870 -0.103 0.000 1.187 46 L CA 0.757 55.562 54.840 -0.058 0.000 0.895 46 L CB 0.193 42.232 42.059 -0.034 0.000 1.147 46 L HN 0.833 nan 8.230 nan 0.000 0.483 47 L N 5.306 126.433 121.223 -0.160 0.000 2.435 47 L HA 0.319 4.649 4.340 -0.016 0.000 0.195 47 L C 0.012 176.863 176.870 -0.031 0.000 1.072 47 L CA 0.020 54.793 54.840 -0.112 0.000 0.833 47 L CB 0.111 42.091 42.059 -0.133 0.000 1.081 47 L HN 0.446 nan 8.230 nan 0.000 0.485 48 I N -0.659 119.919 120.570 0.013 0.000 2.722 48 I HA 0.328 4.489 4.170 -0.016 0.000 0.295 48 I C -1.195 174.977 176.117 0.091 0.000 1.161 48 I CA -0.620 60.718 61.300 0.063 0.000 1.032 48 I CB 1.984 40.086 38.000 0.169 0.000 1.244 48 I HN 0.039 nan 8.210 nan 0.000 0.421 49 Y N 1.153 121.424 120.300 -0.048 0.000 2.677 49 Y HA 0.593 5.133 4.550 -0.017 0.000 0.334 49 Y C -0.710 175.226 175.900 0.060 0.000 1.154 49 Y CA -1.587 56.433 58.100 -0.133 0.000 1.070 49 Y CB 0.604 38.836 38.460 -0.381 0.000 1.294 49 Y HN 0.560 nan 8.280 nan 0.000 0.475 50 W N 1.331 122.703 121.300 0.119 0.000 6.170 50 W HA -0.257 4.394 4.660 -0.016 0.000 0.394 50 W C 1.212 177.762 176.519 0.052 0.000 1.480 50 W CA 2.539 59.935 57.345 0.084 0.000 1.027 50 W CB -1.970 27.526 29.460 0.060 0.000 2.638 50 W HN 1.609 nan 8.180 nan 0.000 1.547 51 A N -2.126 120.830 122.820 0.227 0.000 3.292 51 A HA -0.422 3.888 4.320 -0.016 0.000 0.241 51 A C 1.696 179.441 177.584 0.267 0.000 0.569 51 A CA 4.075 56.261 52.037 0.248 0.000 1.149 51 A CB -1.925 17.305 19.000 0.383 0.000 1.321 51 A HN 1.491 nan 8.150 nan 0.000 0.679 52 S N -3.015 112.787 115.700 0.170 0.000 2.817 52 S HA 0.374 4.834 4.470 -0.016 0.000 0.262 52 S C 0.278 174.875 174.600 -0.005 0.000 1.051 52 S CA 0.972 59.231 58.200 0.100 0.000 1.185 52 S CB 0.026 63.292 63.200 0.110 0.000 1.152 52 S HN 0.928 nan 8.310 nan 0.000 0.653 53 T N 3.714 118.192 114.554 -0.128 0.000 2.749 53 T HA 0.358 4.698 4.350 -0.016 0.000 0.295 53 T C -0.229 174.269 174.700 -0.337 0.000 0.936 53 T CA -0.366 61.556 62.100 -0.297 0.000 1.060 53 T CB 0.880 69.423 68.868 -0.542 0.000 0.904 53 T HN 0.380 nan 8.240 nan 0.000 0.500 54 R N 2.885 123.305 120.500 -0.133 0.000 2.265 54 R HA 0.192 4.522 4.340 -0.016 0.000 0.314 54 R C 0.016 176.320 176.300 0.007 0.000 1.053 54 R CA -0.621 55.452 56.100 -0.046 0.000 0.931 54 R CB 0.545 30.851 30.300 0.010 0.000 1.024 54 R HN 0.451 nan 8.270 nan 0.000 0.457 55 E N 2.407 122.655 120.200 0.081 0.000 2.481 55 E HA -0.030 4.310 4.350 -0.016 0.000 0.263 55 E C -0.724 175.920 176.600 0.074 0.000 0.992 55 E CA 0.569 57.059 56.400 0.150 0.000 0.938 55 E CB 0.689 30.453 29.700 0.107 0.000 0.933 55 E HN 0.554 nan 8.360 nan 0.000 0.453 56 S N 2.556 118.302 115.700 0.075 0.000 2.558 56 S HA 0.333 4.793 4.470 -0.016 0.000 0.291 56 S C 1.269 175.886 174.600 0.029 0.000 1.306 56 S CA 0.490 58.718 58.200 0.047 0.000 1.056 56 S CB 0.434 63.660 63.200 0.043 0.000 0.836 56 S HN 0.855 nan 8.310 nan 0.000 0.504 57 G N 1.007 109.823 108.800 0.027 0.000 2.234 57 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.260 57 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.260 57 G C 0.129 175.041 174.900 0.021 0.000 0.987 57 G CA 0.096 45.208 45.100 0.021 0.000 0.625 57 G HN 0.766 nan 8.290 nan 0.000 0.532 58 V N 2.925 122.849 119.914 0.018 0.000 2.488 58 V HA 0.411 4.521 4.120 -0.016 0.000 0.277 58 V C -1.276 174.875 176.094 0.094 0.000 1.046 58 V CA -1.286 61.020 62.300 0.009 0.000 0.986 58 V CB 1.164 32.957 31.823 -0.049 0.000 0.989 58 V HN 0.153 nan 8.190 nan 0.000 0.475 59 P HA 0.024 nan 4.420 nan 0.000 0.265 59 P C 0.298 177.731 177.300 0.220 0.000 1.187 59 P CA -0.044 63.184 63.100 0.212 0.000 0.766 59 P CB 0.419 32.294 31.700 0.292 0.000 0.820 60 D N 2.878 123.345 120.400 0.111 0.000 2.378 60 D HA -0.176 4.454 4.640 -0.016 0.000 0.222 60 D C 1.418 177.735 176.300 0.028 0.000 0.980 60 D CA 0.747 54.789 54.000 0.070 0.000 0.907 60 D CB -0.531 40.290 40.800 0.035 0.000 0.899 60 D HN 0.461 nan 8.370 nan 0.000 0.527 61 R N -0.059 120.433 120.500 -0.013 0.000 2.193 61 R HA -0.050 4.280 4.340 -0.016 0.000 0.229 61 R C -0.073 176.056 176.300 -0.285 0.000 1.110 61 R CA 0.390 56.382 56.100 -0.181 0.000 0.988 61 R CB -0.693 29.436 30.300 -0.286 0.000 0.871 61 R HN 0.077 nan 8.270 nan 0.000 0.458 62 F N 1.840 121.750 119.950 -0.065 0.000 2.421 62 F HA 0.293 4.810 4.527 -0.017 0.000 0.358 62 F C -0.119 175.618 175.800 -0.106 0.000 1.115 62 F CA -0.244 57.695 58.000 -0.102 0.000 1.160 62 F CB 1.770 40.726 39.000 -0.073 0.000 1.123 62 F HN -0.157 nan 8.300 nan 0.000 0.508 63 T N 2.352 116.905 114.554 -0.002 0.000 2.840 63 T HA 0.543 4.883 4.350 -0.016 0.000 0.287 63 T C 0.162 174.810 174.700 -0.087 0.000 0.991 63 T CA -0.906 61.176 62.100 -0.030 0.000 0.964 63 T CB 1.488 70.334 68.868 -0.037 0.000 0.954 63 T HN 0.772 nan 8.240 nan 0.000 0.438 64 G N 1.848 110.623 108.800 -0.042 0.000 2.377 64 G HA2 0.608 4.558 3.960 -0.016 0.000 0.299 64 G HA3 0.608 4.558 3.960 -0.016 0.000 0.299 64 G C -0.238 174.729 174.900 0.111 0.000 1.150 64 G CA -0.474 44.628 45.100 0.004 0.000 0.847 64 G HN 0.882 nan 8.290 nan 0.000 0.501 65 S N 0.049 115.860 115.700 0.185 0.000 2.705 65 S HA 0.960 5.420 4.470 -0.016 0.000 0.280 65 S C 0.020 174.789 174.600 0.281 0.000 1.174 65 S CA -0.020 58.291 58.200 0.185 0.000 0.823 65 S CB 1.654 64.902 63.200 0.081 0.000 1.162 65 S HN 2.525 nan 8.310 nan 0.000 0.487 66 G N -0.316 108.572 108.800 0.147 0.000 2.479 66 G HA2 0.395 4.345 3.960 -0.016 0.000 0.686 66 G HA3 0.395 4.345 3.960 -0.016 0.000 0.686 66 G C -0.576 174.271 174.900 -0.089 0.000 1.295 66 G CA -0.169 44.908 45.100 -0.038 0.000 0.922 66 G HN 1.759 nan 8.290 nan 0.000 0.582 67 S N -1.305 114.084 115.700 -0.518 0.000 2.565 67 S HA 0.773 5.234 4.470 -0.016 0.000 0.274 67 S C 1.031 175.355 174.600 -0.459 0.000 1.144 67 S CA 1.358 59.407 58.200 -0.252 0.000 0.849 67 S CB 0.952 64.108 63.200 -0.072 0.000 1.103 67 S HN 2.965 nan 8.310 nan 0.000 0.455 68 G N 2.483 111.218 108.800 -0.108 0.000 2.846 68 G HA2 -0.363 3.587 3.960 -0.016 0.000 0.317 68 G HA3 -0.363 3.587 3.960 -0.016 0.000 0.317 68 G C 0.956 175.828 174.900 -0.047 0.000 1.210 68 G CA 1.776 46.832 45.100 -0.072 0.000 0.972 68 G HN 1.912 nan 8.290 nan 0.000 0.567 69 T N -2.209 112.245 114.554 -0.167 0.000 3.044 69 T HA 0.443 4.784 4.350 -0.016 0.000 0.260 69 T C 0.057 174.682 174.700 -0.125 0.000 1.019 69 T CA 1.004 63.077 62.100 -0.045 0.000 0.921 69 T CB 0.608 69.453 68.868 -0.038 0.000 1.053 69 T HN 0.485 nan 8.240 nan 0.000 0.533 70 D N 0.837 120.939 120.400 -0.497 0.000 2.549 70 D HA 0.502 5.133 4.640 -0.016 0.000 0.251 70 D C -1.409 174.477 176.300 -0.690 0.000 1.153 70 D CA -0.297 53.480 54.000 -0.373 0.000 0.861 70 D CB 1.680 42.363 40.800 -0.196 0.000 1.207 70 D HN 0.215 nan 8.370 nan 0.000 0.543 71 F N 0.162 120.200 119.950 0.146 0.000 2.593 71 F HA 0.490 5.007 4.527 -0.017 0.000 0.320 71 F C 0.507 176.516 175.800 0.348 0.000 1.060 71 F CA -0.534 57.617 58.000 0.252 0.000 0.940 71 F CB 2.438 41.605 39.000 0.279 0.000 1.268 71 F HN -0.078 nan 8.300 nan 0.000 0.475 72 T N 2.551 117.410 114.554 0.509 0.000 2.912 72 T HA 0.555 4.895 4.350 -0.016 0.000 0.299 72 T C -1.810 172.863 174.700 -0.045 0.000 1.052 72 T CA -0.505 61.746 62.100 0.252 0.000 0.996 72 T CB 1.998 70.919 68.868 0.089 0.000 1.070 72 T HN 0.428 nan 8.240 nan 0.000 0.465 73 L N 2.864 123.776 121.223 -0.519 0.000 2.313 73 L HA 0.701 5.031 4.340 -0.016 0.000 0.283 73 L C -0.499 176.109 176.870 -0.438 0.000 1.013 73 L CA 0.112 54.464 54.840 -0.814 0.000 0.816 73 L CB 1.514 42.601 42.059 -1.620 0.000 1.236 73 L HN 0.682 nan 8.230 nan 0.000 0.419 74 T N 6.205 120.576 114.554 -0.305 0.000 2.823 74 T HA 0.637 4.978 4.350 -0.016 0.000 0.279 74 T C -0.251 174.284 174.700 -0.274 0.000 0.998 74 T CA -0.181 61.776 62.100 -0.239 0.000 0.994 74 T CB 1.050 69.824 68.868 -0.156 0.000 0.960 74 T HN 0.418 nan 8.240 nan 0.000 0.448 75 I N 3.296 123.671 120.570 -0.326 0.000 2.382 75 I HA 0.345 4.505 4.170 -0.016 0.000 0.286 75 I C 0.783 176.704 176.117 -0.326 0.000 1.002 75 I CA -0.884 60.143 61.300 -0.456 0.000 1.135 75 I CB 1.664 39.306 38.000 -0.596 0.000 1.288 75 I HN 0.652 nan 8.210 nan 0.000 0.448 76 T N 0.726 115.103 114.554 -0.294 0.000 2.918 76 T HA 0.294 4.634 4.350 -0.016 0.000 0.283 76 T C 0.527 175.103 174.700 -0.205 0.000 1.001 76 T CA -0.705 61.274 62.100 -0.202 0.000 1.041 76 T CB 1.333 70.113 68.868 -0.147 0.000 1.028 76 T HN 0.620 nan 8.240 nan 0.000 0.511 77 S N 0.057 115.670 115.700 -0.145 0.000 3.280 77 S HA -0.114 4.346 4.470 -0.016 0.000 0.349 77 S C 0.572 175.084 174.600 -0.146 0.000 0.936 77 S CA 0.040 58.167 58.200 -0.122 0.000 1.301 77 S CB -2.360 60.783 63.200 -0.094 0.000 0.907 77 S HN 0.865 nan 8.310 nan 0.000 0.516 78 V N 1.837 121.656 119.914 -0.158 0.000 2.814 78 V HA -0.064 4.046 4.120 -0.016 0.000 0.307 78 V C 1.006 177.044 176.094 -0.094 0.000 1.089 78 V CA 0.681 62.888 62.300 -0.155 0.000 1.212 78 V CB 0.377 32.125 31.823 -0.125 0.000 0.912 78 V HN 0.656 nan 8.190 nan 0.000 0.497 79 Q N 2.426 122.186 119.800 -0.067 0.000 2.248 79 Q HA 0.576 4.906 4.340 -0.016 0.000 0.263 79 Q C 1.235 177.230 176.000 -0.008 0.000 1.007 79 Q CA -0.257 55.529 55.803 -0.029 0.000 0.877 79 Q CB 1.715 30.448 28.738 -0.008 0.000 1.315 79 Q HN 0.787 nan 8.270 nan 0.000 0.454 80 A N 1.520 124.331 122.820 -0.016 0.000 1.997 80 A HA -0.288 4.022 4.320 -0.016 0.000 0.221 80 A C 1.726 179.317 177.584 0.012 0.000 1.172 80 A CA 2.317 54.344 52.037 -0.017 0.000 0.645 80 A CB -0.639 18.340 19.000 -0.035 0.000 0.813 80 A HN 0.898 nan 8.150 nan 0.000 0.454 81 E N -0.525 119.694 120.200 0.032 0.000 2.418 81 E HA -0.141 4.199 4.350 -0.016 0.000 0.197 81 E C 0.370 177.037 176.600 0.111 0.000 1.026 81 E CA 1.004 57.438 56.400 0.057 0.000 0.862 81 E CB -0.239 29.497 29.700 0.060 0.000 0.799 81 E HN 0.471 nan 8.360 nan 0.000 0.518 82 D N 0.967 121.453 120.400 0.144 0.000 2.349 82 D HA 0.000 4.630 4.640 -0.016 0.000 0.224 82 D C 0.471 176.933 176.300 0.269 0.000 1.029 82 D CA 0.052 54.215 54.000 0.271 0.000 0.879 82 D CB -0.107 40.831 40.800 0.230 0.000 0.906 82 D HN 0.233 nan 8.370 nan 0.000 0.528 83 L N 1.042 122.352 121.223 0.146 0.000 2.660 83 L HA 0.242 4.572 4.340 -0.016 0.000 0.272 83 L C -0.212 176.706 176.870 0.080 0.000 1.194 83 L CA 0.289 55.197 54.840 0.112 0.000 0.945 83 L CB -0.221 41.864 42.059 0.042 0.000 1.212 83 L HN 0.026 nan 8.230 nan 0.000 0.490 84 A N 3.700 126.566 122.820 0.077 0.000 2.549 84 A HA 0.600 4.910 4.320 -0.016 0.000 0.291 84 A C -1.376 176.136 177.584 -0.121 0.000 1.034 84 A CA -0.492 51.478 52.037 -0.111 0.000 0.655 84 A CB 0.597 19.365 19.000 -0.387 0.000 1.299 84 A HN 0.471 nan 8.150 nan 0.000 0.427 85 V N 1.141 120.939 119.914 -0.193 0.000 2.432 85 V HA 0.418 4.528 4.120 -0.016 0.000 0.275 85 V C -1.016 174.825 176.094 -0.421 0.000 1.043 85 V CA -0.019 62.142 62.300 -0.231 0.000 0.925 85 V CB 0.515 32.206 31.823 -0.221 0.000 0.985 85 V HN 0.656 nan 8.190 nan 0.000 0.466 86 Y N 4.291 124.520 120.300 -0.120 0.000 2.335 86 Y HA 0.569 5.109 4.550 -0.016 0.000 0.339 86 Y C -0.310 175.599 175.900 0.014 0.000 0.987 86 Y CA -0.426 57.729 58.100 0.092 0.000 1.140 86 Y CB 1.114 39.696 38.460 0.204 0.000 1.173 86 Y HN 0.535 nan 8.280 nan 0.000 0.486 87 Y N 2.217 122.785 120.300 0.446 0.000 2.377 87 Y HA 0.521 5.061 4.550 -0.017 0.000 0.339 87 Y C 0.345 176.417 175.900 0.288 0.000 1.011 87 Y CA -1.236 57.083 58.100 0.365 0.000 1.093 87 Y CB 1.207 39.862 38.460 0.324 0.000 1.201 87 Y HN 0.710 nan 8.280 nan 0.000 0.455 88 c N 2.079 120.727 118.600 0.080 0.000 2.349 88 c HA 0.889 5.449 4.570 -0.016 0.000 0.361 88 c C -0.685 173.330 174.090 -0.126 0.000 1.189 88 c CA -1.042 55.017 56.329 -0.450 0.000 2.155 88 c CB 1.296 43.125 42.510 -1.135 0.000 2.336 88 c HN 0.953 nan 8.230 nan 0.000 0.540 89 K N 1.754 121.995 120.400 -0.265 0.000 2.571 89 K HA 0.362 4.672 4.320 -0.016 0.000 0.252 89 K C -1.331 175.094 176.600 -0.292 0.000 0.956 89 K CA -0.011 56.066 56.287 -0.348 0.000 0.822 89 K CB 1.815 33.984 32.500 -0.551 0.000 1.286 89 K HN 1.002 nan 8.250 nan 0.000 0.439 90 Q N 1.131 120.781 119.800 -0.250 0.000 2.230 90 Q HA 0.408 4.739 4.340 -0.016 0.000 0.248 90 Q C -0.223 175.737 176.000 -0.067 0.000 0.915 90 Q CA -0.303 55.428 55.803 -0.120 0.000 0.900 90 Q CB 1.745 30.448 28.738 -0.058 0.000 1.229 90 Q HN 0.481 nan 8.270 nan 0.000 0.439 91 S N 0.446 116.192 115.700 0.078 0.000 2.952 91 S HA 0.101 4.561 4.470 -0.016 0.000 0.251 91 S C 0.350 175.145 174.600 0.325 0.000 1.021 91 S CA -0.530 57.737 58.200 0.112 0.000 1.067 91 S CB -0.459 62.745 63.200 0.006 0.000 1.002 91 S HN 0.664 nan 8.310 nan 0.000 0.574 92 Y N 2.895 123.322 120.300 0.211 0.000 2.181 92 Y HA 0.144 4.684 4.550 -0.016 0.000 0.288 92 Y C 0.747 176.694 175.900 0.079 0.000 1.146 92 Y CA 1.515 59.695 58.100 0.134 0.000 1.164 92 Y CB 0.046 38.502 38.460 -0.006 0.000 0.982 92 Y HN 0.532 nan 8.280 nan 0.000 0.515 93 N N 0.520 119.363 118.700 0.238 0.000 2.581 93 N HA 0.294 5.024 4.740 -0.016 0.000 0.279 93 N C -0.960 174.595 175.510 0.074 0.000 1.124 93 N CA -0.193 52.937 53.050 0.133 0.000 0.833 93 N CB 0.413 39.016 38.487 0.194 0.000 1.338 93 N HN 0.258 nan 8.380 nan 0.000 0.533 94 L N 0.155 121.401 121.223 0.038 0.000 6.780 94 L HA -0.378 3.952 4.340 -0.016 0.000 0.053 94 L C -0.490 176.377 176.870 -0.006 0.000 1.778 94 L CA 1.018 55.865 54.840 0.011 0.000 1.657 94 L CB -0.745 41.320 42.059 0.009 0.000 2.738 94 L HN 0.574 nan 8.230 nan 0.000 1.065 95 R N -1.159 119.317 120.500 -0.040 0.000 2.651 95 R HA 0.724 5.054 4.340 -0.016 0.000 0.278 95 R C -1.460 174.758 176.300 -0.137 0.000 1.010 95 R CA -0.403 55.622 56.100 -0.124 0.000 0.896 95 R CB 2.203 32.386 30.300 -0.195 0.000 1.211 95 R HN 0.492 nan 8.270 nan 0.000 0.456 96 T N 1.866 116.285 114.554 -0.225 0.000 3.032 96 T HA 0.486 4.826 4.350 -0.016 0.000 0.312 96 T C -1.098 173.429 174.700 -0.290 0.000 1.078 96 T CA -0.636 61.373 62.100 -0.151 0.000 1.028 96 T CB 0.692 69.533 68.868 -0.045 0.000 1.091 96 T HN 0.206 nan 8.240 nan 0.000 0.457 97 F N 1.541 121.467 119.950 -0.039 0.000 2.379 97 F HA 0.607 5.124 4.527 -0.016 0.000 0.332 97 F C 1.453 177.270 175.800 0.029 0.000 1.096 97 F CA -0.255 57.730 58.000 -0.024 0.000 1.105 97 F CB 0.838 39.782 39.000 -0.094 0.000 1.189 97 F HN 0.734 nan 8.300 nan 0.000 0.515 98 G N 0.577 109.521 108.800 0.240 0.000 2.683 98 G HA2 0.347 4.297 3.960 -0.016 0.000 0.260 98 G HA3 0.347 4.297 3.960 -0.016 0.000 0.260 98 G C 0.994 176.084 174.900 0.317 0.000 1.238 98 G CA -0.258 44.968 45.100 0.211 0.000 0.934 98 G HN 0.923 nan 8.290 nan 0.000 0.534 99 G N -1.574 107.366 108.800 0.232 0.000 2.813 99 G HA2 0.498 4.448 3.960 -0.016 0.000 0.209 99 G HA3 0.498 4.448 3.960 -0.016 0.000 0.209 99 G C 0.913 175.950 174.900 0.229 0.000 1.150 99 G CA 0.907 46.149 45.100 0.237 0.000 0.785 99 G HN 1.945 nan 8.290 nan 0.000 0.535 100 G N -1.663 107.210 108.800 0.121 0.000 2.675 100 G HA2 0.143 4.093 3.960 -0.016 0.000 0.686 100 G HA3 0.143 4.093 3.960 -0.016 0.000 0.686 100 G C -0.644 174.206 174.900 -0.083 0.000 1.215 100 G CA -0.407 44.521 45.100 -0.287 0.000 0.777 100 G HN 0.531 nan 8.290 nan 0.000 0.638 101 T N 1.666 116.187 114.554 -0.055 0.000 2.815 101 T HA 0.498 4.838 4.350 -0.016 0.000 0.289 101 T C 0.273 175.022 174.700 0.081 0.000 1.000 101 T CA -0.548 61.595 62.100 0.072 0.000 0.958 101 T CB 1.433 70.401 68.868 0.168 0.000 0.944 101 T HN 0.701 nan 8.240 nan 0.000 0.442 102 K N 3.881 124.316 120.400 0.060 0.000 2.285 102 K HA 0.395 4.705 4.320 -0.016 0.000 0.286 102 K C -0.697 175.979 176.600 0.126 0.000 1.072 102 K CA -0.693 55.642 56.287 0.079 0.000 0.913 102 K CB 0.320 32.853 32.500 0.054 0.000 1.067 102 K HN 0.339 nan 8.250 nan 0.000 0.479 103 L N 4.917 126.255 121.223 0.191 0.000 2.257 103 L HA 0.314 4.644 4.340 -0.016 0.000 0.290 103 L C -0.721 176.237 176.870 0.148 0.000 1.044 103 L CA 0.153 55.101 54.840 0.180 0.000 0.810 103 L CB 1.010 43.226 42.059 0.261 0.000 1.193 103 L HN 0.625 nan 8.230 nan 0.000 0.425 104 E N 5.003 125.278 120.200 0.125 0.000 2.222 104 E HA 0.462 4.803 4.350 -0.016 0.000 0.267 104 E C -0.904 175.762 176.600 0.110 0.000 0.963 104 E CA -0.729 55.753 56.400 0.136 0.000 0.837 104 E CB 2.342 32.156 29.700 0.190 0.000 1.183 104 E HN 0.395 nan 8.360 nan 0.000 0.403 105 I N 1.491 122.118 120.570 0.095 0.000 2.378 105 I HA 0.249 4.409 4.170 -0.016 0.000 0.291 105 I C 0.448 176.587 176.117 0.037 0.000 0.992 105 I CA -0.711 60.611 61.300 0.037 0.000 1.154 105 I CB 1.071 39.059 38.000 -0.020 0.000 1.315 105 I HN 0.265 nan 8.210 nan 0.000 0.448 106 K N 7.509 127.921 120.400 0.020 0.000 2.249 106 K HA 0.532 4.842 4.320 -0.016 0.000 0.280 106 K C -0.221 176.241 176.600 -0.230 0.000 1.033 106 K CA -0.349 55.925 56.287 -0.022 0.000 0.946 106 K CB 1.232 33.772 32.500 0.067 0.000 1.005 106 K HN 0.817 nan 8.250 nan 0.000 0.469 107 R N 1.489 121.653 120.500 -0.561 0.000 2.810 107 R HA 0.579 4.909 4.340 -0.016 0.000 0.266 107 R C -1.327 174.757 176.300 -0.361 0.000 1.061 107 R CA -1.069 54.753 56.100 -0.464 0.000 0.943 107 R CB 0.607 30.593 30.300 -0.523 0.000 1.237 107 R HN 0.471 nan 8.270 nan 0.000 0.459 108 A N 1.321 124.045 122.820 -0.160 0.000 2.546 108 A HA 0.123 4.433 4.320 -0.016 0.000 0.243 108 A C -0.552 177.094 177.584 0.103 0.000 1.063 108 A CA 0.037 52.069 52.037 -0.009 0.000 0.757 108 A CB -0.329 18.675 19.000 0.006 0.000 0.991 108 A HN 0.637 nan 8.150 nan 0.000 0.503 109 D N 0.800 121.344 120.400 0.240 0.000 2.571 109 D HA 0.355 4.986 4.640 -0.016 0.000 0.231 109 D C 0.229 176.704 176.300 0.291 0.000 1.133 109 D CA 1.882 56.097 54.000 0.359 0.000 0.862 109 D CB 0.528 41.483 40.800 0.258 0.000 1.179 109 D HN 0.792 nan 8.370 nan 0.000 0.474 110 A N 1.310 124.354 122.820 0.373 0.000 2.427 110 A HA 0.688 4.998 4.320 -0.016 0.000 0.298 110 A C -0.422 177.300 177.584 0.231 0.000 1.036 110 A CA -0.649 51.541 52.037 0.255 0.000 0.701 110 A CB 1.530 20.651 19.000 0.202 0.000 1.250 110 A HN 0.554 nan 8.150 nan 0.000 0.412 111 A N 3.604 126.513 122.820 0.148 0.000 2.371 111 A HA 0.724 5.034 4.320 -0.016 0.000 0.257 111 A C -2.214 175.385 177.584 0.024 0.000 1.089 111 A CA -1.222 50.846 52.037 0.052 0.000 0.794 111 A CB -0.317 18.726 19.000 0.072 0.000 1.029 111 A HN 0.602 nan 8.150 nan 0.000 0.488 112 P HA 0.236 nan 4.420 nan 0.000 0.277 112 P C -0.545 176.781 177.300 0.043 0.000 1.240 112 P CA -0.043 63.084 63.100 0.045 0.000 0.798 112 P CB 0.721 32.340 31.700 -0.136 0.000 0.979 113 T N 1.418 116.026 114.554 0.090 0.000 2.743 113 T HA 0.336 4.676 4.350 -0.016 0.000 0.292 113 T C 0.041 174.794 174.700 0.088 0.000 0.972 113 T CA -0.298 61.846 62.100 0.073 0.000 0.967 113 T CB 0.269 69.185 68.868 0.080 0.000 0.926 113 T HN 0.080 nan 8.240 nan 0.000 0.459 114 V N 3.554 123.498 119.914 0.049 0.000 2.483 114 V HA 0.687 4.797 4.120 -0.016 0.000 0.295 114 V C -0.047 176.074 176.094 0.045 0.000 1.035 114 V CA -0.730 61.594 62.300 0.039 0.000 0.896 114 V CB 1.850 33.650 31.823 -0.038 0.000 0.986 114 V HN 0.965 nan 8.190 nan 0.000 0.447 115 S N 4.612 120.364 115.700 0.086 0.000 2.541 115 S HA 0.710 5.170 4.470 -0.016 0.000 0.280 115 S C -0.719 173.799 174.600 -0.137 0.000 1.112 115 S CA -0.481 57.704 58.200 -0.026 0.000 0.925 115 S CB 2.176 65.444 63.200 0.114 0.000 1.067 115 S HN 0.676 nan 8.310 nan 0.000 0.479 116 I N 2.086 122.435 120.570 -0.369 0.000 2.603 116 I HA 0.666 4.826 4.170 -0.016 0.000 0.300 116 I C -1.898 173.790 176.117 -0.716 0.000 1.017 116 I CA -1.219 59.917 61.300 -0.273 0.000 1.098 116 I CB 1.142 39.165 38.000 0.038 0.000 1.279 116 I HN 0.619 nan 8.210 nan 0.000 0.437 117 F N 7.071 127.029 119.950 0.014 0.000 2.539 117 F HA 0.494 5.011 4.527 -0.017 0.000 0.328 117 F C -2.202 173.455 175.800 -0.238 0.000 1.148 117 F CA -2.079 55.848 58.000 -0.121 0.000 0.940 117 F CB 1.273 40.203 39.000 -0.117 0.000 1.194 117 F HN 0.243 nan 8.300 nan 0.000 0.438 118 P HA 0.231 nan 4.420 nan 0.000 0.273 118 P C -2.673 174.461 177.300 -0.277 0.000 1.250 118 P CA -1.526 61.180 63.100 -0.657 0.000 0.793 118 P CB 0.020 31.115 31.700 -1.007 0.000 1.011 119 P HA 0.054 nan 4.420 nan 0.000 0.269 119 P C 0.097 177.285 177.300 -0.187 0.000 1.209 119 P CA 0.148 63.075 63.100 -0.289 0.000 0.776 119 P CB 0.114 31.506 31.700 -0.513 0.000 0.876 120 S N 0.472 116.092 115.700 -0.133 0.000 2.603 120 S HA 0.116 4.576 4.470 -0.016 0.000 0.268 120 S C 1.434 175.991 174.600 -0.071 0.000 1.317 120 S CA 0.142 58.293 58.200 -0.083 0.000 1.012 120 S CB 0.481 63.643 63.200 -0.064 0.000 0.926 120 S HN 0.486 nan 8.310 nan 0.000 0.539 121 S N 0.973 116.648 115.700 -0.042 0.000 2.382 121 S HA -0.189 4.271 4.470 -0.016 0.000 0.228 121 S C 1.709 176.291 174.600 -0.030 0.000 1.027 121 S CA 0.928 59.112 58.200 -0.027 0.000 0.991 121 S CB -0.826 62.368 63.200 -0.011 0.000 0.823 121 S HN 0.892 nan 8.310 nan 0.000 0.469 122 E N 1.726 121.907 120.200 -0.033 0.000 2.110 122 E HA -0.281 4.059 4.350 -0.016 0.000 0.193 122 E C 2.192 178.768 176.600 -0.040 0.000 0.988 122 E CA 1.335 57.717 56.400 -0.031 0.000 0.804 122 E CB -0.639 29.045 29.700 -0.028 0.000 0.745 122 E HN 0.767 nan 8.360 nan 0.000 0.458 123 Q N 0.749 120.515 119.800 -0.058 0.000 2.079 123 Q HA -0.074 4.256 4.340 -0.016 0.000 0.200 123 Q C 2.549 178.508 176.000 -0.070 0.000 0.974 123 Q CA 0.900 56.661 55.803 -0.070 0.000 0.840 123 Q CB -0.015 28.662 28.738 -0.101 0.000 0.898 123 Q HN 0.321 nan 8.270 nan 0.000 0.430 124 L N -0.086 121.093 121.223 -0.074 0.000 2.083 124 L HA -0.183 4.148 4.340 -0.016 0.000 0.209 124 L C 2.615 179.472 176.870 -0.021 0.000 1.083 124 L CA 1.464 56.272 54.840 -0.053 0.000 0.752 124 L CB -0.544 41.496 42.059 -0.032 0.000 0.899 124 L HN 0.305 nan 8.230 nan 0.000 0.433 125 T N -1.018 113.525 114.554 -0.019 0.000 2.849 125 T HA -0.160 4.181 4.350 -0.016 0.000 0.270 125 T C 1.809 176.503 174.700 -0.011 0.000 1.066 125 T CA 1.657 63.751 62.100 -0.010 0.000 1.130 125 T CB -0.095 68.767 68.868 -0.010 0.000 0.864 125 T HN 0.558 nan 8.240 nan 0.000 0.481 126 S N -0.970 114.718 115.700 -0.020 0.000 2.575 126 S HA 0.435 4.896 4.470 -0.016 0.000 0.215 126 S C 1.625 176.214 174.600 -0.018 0.000 0.966 126 S CA 0.599 58.788 58.200 -0.019 0.000 0.911 126 S CB 0.286 63.471 63.200 -0.024 0.000 0.780 126 S HN 0.790 nan 8.310 nan 0.000 0.514 127 G N -0.229 108.561 108.800 -0.017 0.000 2.179 127 G HA2 0.010 3.960 3.960 -0.016 0.000 0.220 127 G HA3 0.010 3.960 3.960 -0.016 0.000 0.220 127 G C 0.247 175.135 174.900 -0.021 0.000 0.990 127 G CA -0.355 44.739 45.100 -0.010 0.000 0.646 127 G HN 1.114 nan 8.290 nan 0.000 0.517 128 G N -0.903 107.869 108.800 -0.046 0.000 2.537 128 G HA2 0.904 4.854 3.960 -0.016 0.000 0.308 128 G HA3 0.904 4.854 3.960 -0.016 0.000 0.308 128 G C -0.540 174.281 174.900 -0.132 0.000 1.237 128 G CA -0.099 44.958 45.100 -0.072 0.000 0.968 128 G HN 1.661 nan 8.290 nan 0.000 0.481 129 A N 0.476 123.184 122.820 -0.187 0.000 2.530 129 A HA 0.713 5.023 4.320 -0.016 0.000 0.279 129 A C -0.416 176.968 177.584 -0.334 0.000 1.109 129 A CA -0.432 51.386 52.037 -0.366 0.000 0.763 129 A CB 1.236 19.892 19.000 -0.573 0.000 1.257 129 A HN 0.720 nan 8.150 nan 0.000 0.424 130 S N 0.970 116.493 115.700 -0.296 0.000 2.454 130 S HA 0.619 5.079 4.470 -0.016 0.000 0.306 130 S C -0.168 174.290 174.600 -0.237 0.000 1.100 130 S CA -0.476 57.581 58.200 -0.238 0.000 1.087 130 S CB 1.478 64.581 63.200 -0.162 0.000 1.019 130 S HN 0.652 nan 8.310 nan 0.000 0.480 131 V N 3.770 123.544 119.914 -0.234 0.000 2.435 131 V HA 0.537 4.647 4.120 -0.016 0.000 0.290 131 V C -0.289 175.816 176.094 0.019 0.000 1.030 131 V CA -0.675 61.578 62.300 -0.078 0.000 0.881 131 V CB 1.566 33.366 31.823 -0.039 0.000 0.983 131 V HN 0.646 nan 8.190 nan 0.000 0.445 132 V N 3.465 123.478 119.914 0.164 0.000 2.495 132 V HA 0.443 4.553 4.120 -0.016 0.000 0.298 132 V C -0.298 175.905 176.094 0.181 0.000 1.031 132 V CA -0.479 61.877 62.300 0.092 0.000 0.871 132 V CB 1.785 33.470 31.823 -0.230 0.000 0.988 132 V HN 1.016 nan 8.190 nan 0.000 0.432 133 c N 6.393 125.056 118.600 0.104 0.000 2.340 133 c HA 0.745 5.305 4.570 -0.016 0.000 0.323 133 c C -0.645 173.373 174.090 -0.119 0.000 1.260 133 c CA -0.698 55.616 56.329 -0.025 0.000 1.464 133 c CB -0.328 42.093 42.510 -0.148 0.000 2.156 133 c HN 0.670 nan 8.230 nan 0.000 0.476 134 F N 5.730 125.804 119.950 0.206 0.000 2.404 134 F HA 0.663 5.186 4.527 -0.008 0.000 0.339 134 F C 0.036 175.879 175.800 0.072 0.000 1.105 134 F CA -1.011 57.066 58.000 0.130 0.000 1.087 134 F CB 1.041 40.140 39.000 0.164 0.000 1.143 134 F HN 0.221 nan 8.300 nan 0.000 0.491 135 L N 4.641 126.019 121.223 0.258 0.000 2.401 135 L HA 0.402 4.732 4.340 -0.016 0.000 0.263 135 L C -0.774 176.293 176.870 0.328 0.000 1.004 135 L CA -0.460 54.485 54.840 0.174 0.000 0.881 135 L CB 0.458 42.516 42.059 -0.002 0.000 1.219 135 L HN 0.445 nan 8.230 nan 0.000 0.441 136 N N 2.147 121.002 118.700 0.259 0.000 2.405 136 N HA 0.393 5.123 4.740 -0.016 0.000 0.299 136 N C -0.266 175.356 175.510 0.188 0.000 1.075 136 N CA -0.731 52.436 53.050 0.195 0.000 0.884 136 N CB 1.249 39.792 38.487 0.094 0.000 1.194 136 N HN 0.348 nan 8.380 nan 0.000 0.491 137 N N -0.213 118.534 118.700 0.078 0.000 2.726 137 N HA -0.195 4.536 4.740 -0.016 0.000 0.253 137 N C -1.319 174.259 175.510 0.114 0.000 1.059 137 N CA 0.618 53.687 53.050 0.032 0.000 0.701 137 N CB -1.548 36.960 38.487 0.036 0.000 0.899 137 N HN 0.521 nan 8.380 nan 0.000 0.548 138 F N -2.050 117.955 119.950 0.093 0.000 2.594 138 F HA 0.868 5.386 4.527 -0.015 0.000 0.335 138 F C -0.396 175.573 175.800 0.283 0.000 1.058 138 F CA -1.368 56.663 58.000 0.051 0.000 0.981 138 F CB 1.365 40.230 39.000 -0.226 0.000 1.289 138 F HN 0.000 nan 8.300 nan 0.000 0.490 139 Y N 1.549 122.117 120.300 0.447 0.000 2.409 139 Y HA 0.423 4.963 4.550 -0.016 0.000 0.321 139 Y C -2.995 173.242 175.900 0.561 0.000 1.209 139 Y CA -2.068 56.313 58.100 0.469 0.000 1.086 139 Y CB 2.090 40.716 38.460 0.276 0.000 1.320 139 Y HN 0.504 nan 8.280 nan 0.000 0.440 140 P HA 0.169 nan 4.420 nan 0.000 0.279 140 P C 0.003 177.295 177.300 -0.014 0.000 1.282 140 P CA -0.181 62.493 63.100 -0.711 0.000 0.788 140 P CB 1.315 32.705 31.700 -0.518 0.000 1.139 141 K N -0.610 119.576 120.400 -0.356 0.000 2.148 141 K HA -0.070 4.240 4.320 -0.016 0.000 0.204 141 K C 0.095 176.817 176.600 0.203 0.000 1.050 141 K CA 0.912 57.008 56.287 -0.319 0.000 0.942 141 K CB -0.305 31.543 32.500 -1.086 0.000 0.724 141 K HN 0.391 nan 8.250 nan 0.000 0.446 142 D N 1.085 121.500 120.400 0.025 0.000 2.450 142 D HA 0.091 4.721 4.640 -0.016 0.000 0.247 142 D C -0.403 176.014 176.300 0.195 0.000 1.162 142 D CA 0.650 54.683 54.000 0.055 0.000 0.879 142 D CB 0.792 41.558 40.800 -0.057 0.000 1.163 142 D HN 0.214 nan 8.370 nan 0.000 0.472 143 I N 1.832 122.548 120.570 0.243 0.000 2.918 143 I HA 0.205 4.365 4.170 -0.016 0.000 0.301 143 I C -1.446 174.750 176.117 0.131 0.000 1.312 143 I CA -0.758 60.624 61.300 0.136 0.000 1.007 143 I CB 2.268 40.188 38.000 -0.133 0.000 1.281 143 I HN 0.162 nan 8.210 nan 0.000 0.440 144 N N 5.296 124.014 118.700 0.031 0.000 2.321 144 N HA 0.608 5.338 4.740 -0.016 0.000 0.299 144 N C -1.976 173.507 175.510 -0.044 0.000 1.048 144 N CA -0.301 52.764 53.050 0.025 0.000 0.836 144 N CB 2.270 40.761 38.487 0.007 0.000 1.269 144 N HN 0.344 nan 8.380 nan 0.000 0.486 145 V N 3.106 122.995 119.914 -0.042 0.000 2.531 145 V HA 0.443 4.553 4.120 -0.016 0.000 0.301 145 V C -0.391 175.639 176.094 -0.106 0.000 1.034 145 V CA -0.778 61.439 62.300 -0.139 0.000 0.865 145 V CB 1.745 33.452 31.823 -0.194 0.000 0.995 145 V HN 0.589 nan 8.190 nan 0.000 0.424 146 K N 3.066 123.368 120.400 -0.164 0.000 2.259 146 K HA 0.538 4.848 4.320 -0.016 0.000 0.249 146 K C -1.609 174.874 176.600 -0.196 0.000 0.942 146 K CA -0.587 55.649 56.287 -0.085 0.000 0.816 146 K CB 2.602 35.080 32.500 -0.037 0.000 1.155 146 K HN 0.558 nan 8.250 nan 0.000 0.428 147 W N 2.360 123.651 121.300 -0.015 0.000 2.429 147 W HA 0.316 4.957 4.660 -0.033 0.000 0.314 147 W C -0.035 176.457 176.519 -0.045 0.000 1.062 147 W CA -0.584 56.752 57.345 -0.015 0.000 1.211 147 W CB 1.295 30.760 29.460 0.009 0.000 1.305 147 W HN 0.094 nan 8.180 nan 0.000 0.476 148 K N 5.067 125.567 120.400 0.166 0.000 2.292 148 K HA 0.576 4.886 4.320 -0.016 0.000 0.257 148 K C -0.968 175.597 176.600 -0.058 0.000 0.940 148 K CA -0.964 55.338 56.287 0.025 0.000 0.811 148 K CB 2.415 34.892 32.500 -0.037 0.000 1.120 148 K HN 0.437 nan 8.250 nan 0.000 0.428 149 I N 2.490 122.952 120.570 -0.179 0.000 2.382 149 I HA 0.060 4.220 4.170 -0.016 0.000 0.286 149 I C -0.376 175.512 176.117 -0.383 0.000 1.002 149 I CA -0.370 60.677 61.300 -0.421 0.000 1.135 149 I CB 1.295 39.001 38.000 -0.491 0.000 1.288 149 I HN 0.606 nan 8.210 nan 0.000 0.448 150 D N 5.363 125.543 120.400 -0.366 0.000 2.751 150 D HA -0.204 4.426 4.640 -0.016 0.000 0.233 150 D C 1.169 177.380 176.300 -0.149 0.000 1.149 150 D CA 1.754 55.628 54.000 -0.210 0.000 0.682 150 D CB -0.903 39.818 40.800 -0.132 0.000 1.068 150 D HN 1.135 nan 8.370 nan 0.000 0.429 151 G N -1.662 107.051 108.800 -0.144 0.000 2.179 151 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.260 151 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.260 151 G C 0.344 175.195 174.900 -0.081 0.000 0.977 151 G CA 0.508 45.550 45.100 -0.096 0.000 0.641 151 G HN 0.585 nan 8.290 nan 0.000 0.533 152 S N 0.308 115.948 115.700 -0.101 0.000 2.449 152 S HA 0.509 4.969 4.470 -0.016 0.000 0.310 152 S C 0.045 174.607 174.600 -0.062 0.000 1.096 152 S CA -0.544 57.608 58.200 -0.079 0.000 1.095 152 S CB 2.079 65.224 63.200 -0.092 0.000 1.007 152 S HN 0.492 nan 8.310 nan 0.000 0.474 153 E N 1.866 122.050 120.200 -0.028 0.000 2.413 153 E HA 0.133 4.473 4.350 -0.016 0.000 0.263 153 E C -0.046 176.561 176.600 0.010 0.000 1.015 153 E CA -0.074 56.331 56.400 0.008 0.000 0.916 153 E CB 0.511 30.221 29.700 0.017 0.000 0.947 153 E HN 0.493 nan 8.360 nan 0.000 0.440 154 R N 2.494 123.026 120.500 0.054 0.000 2.532 154 R HA 0.122 4.452 4.340 -0.016 0.000 0.297 154 R C 0.039 176.390 176.300 0.085 0.000 0.984 154 R CA -0.191 55.933 56.100 0.040 0.000 0.884 154 R CB 0.902 31.207 30.300 0.007 0.000 1.182 154 R HN 0.640 nan 8.270 nan 0.000 0.442 155 Q N 1.337 121.173 119.800 0.059 0.000 2.353 155 Q HA 0.274 4.604 4.340 -0.016 0.000 0.240 155 Q C -0.302 175.726 176.000 0.047 0.000 0.868 155 Q CA -0.440 55.410 55.803 0.078 0.000 0.944 155 Q CB 0.330 29.114 28.738 0.075 0.000 1.104 155 Q HN 0.377 nan 8.270 nan 0.000 0.531 156 N N 1.330 120.042 118.700 0.020 0.000 2.518 156 N HA 0.336 5.066 4.740 -0.016 0.000 0.266 156 N C 0.546 176.042 175.510 -0.024 0.000 1.196 156 N CA 1.330 54.384 53.050 0.006 0.000 0.947 156 N CB 1.167 39.658 38.487 0.006 0.000 1.098 156 N HN 0.440 nan 8.380 nan 0.000 0.450 157 G N -0.469 108.315 108.800 -0.027 0.000 2.132 157 G HA2 -0.209 3.741 3.960 -0.016 0.000 0.234 157 G HA3 -0.209 3.741 3.960 -0.016 0.000 0.234 157 G C -0.548 174.296 174.900 -0.094 0.000 0.989 157 G CA 0.008 45.073 45.100 -0.059 0.000 0.676 157 G HN 0.451 nan 8.290 nan 0.000 0.522 158 V N 1.094 120.979 119.914 -0.048 0.000 2.398 158 V HA 0.726 4.836 4.120 -0.016 0.000 0.286 158 V C 0.420 176.539 176.094 0.041 0.000 1.026 158 V CA -0.652 61.634 62.300 -0.023 0.000 0.868 158 V CB 1.722 33.587 31.823 0.069 0.000 0.982 158 V HN 0.304 nan 8.190 nan 0.000 0.443 159 L N 5.119 126.370 121.223 0.046 0.000 2.362 159 L HA 0.629 4.960 4.340 -0.016 0.000 0.275 159 L C -0.488 176.442 176.870 0.101 0.000 0.998 159 L CA -0.487 54.397 54.840 0.074 0.000 0.820 159 L CB 1.985 44.073 42.059 0.048 0.000 1.270 159 L HN 0.538 nan 8.230 nan 0.000 0.415 160 N N 1.324 120.099 118.700 0.126 0.000 2.314 160 N HA 0.539 5.269 4.740 -0.016 0.000 0.304 160 N C -1.194 174.406 175.510 0.150 0.000 1.073 160 N CA -0.414 52.690 53.050 0.089 0.000 0.822 160 N CB 2.320 40.878 38.487 0.118 0.000 1.280 160 N HN 0.428 nan 8.380 nan 0.000 0.489 161 S N 1.314 117.046 115.700 0.053 0.000 2.619 161 S HA 0.494 4.954 4.470 -0.016 0.000 0.280 161 S C -1.510 173.169 174.600 0.130 0.000 1.150 161 S CA -0.733 57.580 58.200 0.189 0.000 0.978 161 S CB 0.623 63.911 63.200 0.147 0.000 1.041 161 S HN 0.393 nan 8.310 nan 0.000 0.485 162 W N 3.420 124.798 121.300 0.131 0.000 2.512 162 W HA 0.324 4.976 4.660 -0.013 0.000 0.335 162 W C 0.839 177.431 176.519 0.123 0.000 1.088 162 W CA -0.710 56.722 57.345 0.145 0.000 1.236 162 W CB 1.762 31.301 29.460 0.132 0.000 1.307 162 W HN 0.764 nan 8.180 nan 0.000 0.567 163 T N -0.854 113.891 114.554 0.319 0.000 2.766 163 T HA 0.070 4.410 4.350 -0.016 0.000 0.295 163 T C 0.177 175.038 174.700 0.269 0.000 1.024 163 T CA -0.705 61.522 62.100 0.212 0.000 1.018 163 T CB 1.004 69.932 68.868 0.101 0.000 1.002 163 T HN 0.207 nan 8.240 nan 0.000 0.532 164 D N 0.879 121.376 120.400 0.161 0.000 2.378 164 D HA 0.049 4.679 4.640 -0.016 0.000 0.238 164 D C 0.536 176.841 176.300 0.009 0.000 1.180 164 D CA -0.001 54.077 54.000 0.130 0.000 0.895 164 D CB 0.449 41.289 40.800 0.067 0.000 1.192 164 D HN 0.670 nan 8.370 nan 0.000 0.438 165 Q N 0.751 120.460 119.800 -0.151 0.000 2.333 165 Q HA -0.103 4.227 4.340 -0.016 0.000 0.299 165 Q C -0.580 175.267 176.000 -0.255 0.000 1.067 165 Q CA 0.246 55.735 55.803 -0.523 0.000 0.943 165 Q CB 0.466 28.882 28.738 -0.536 0.000 1.233 165 Q HN 0.296 nan 8.270 nan 0.000 0.401 166 D N 0.867 121.110 120.400 -0.263 0.000 2.425 166 D HA 0.010 4.640 4.640 -0.016 0.000 0.247 166 D C 0.175 176.409 176.300 -0.109 0.000 1.147 166 D CA 0.313 54.225 54.000 -0.147 0.000 0.879 166 D CB 0.836 41.559 40.800 -0.128 0.000 1.179 166 D HN 0.479 nan 8.370 nan 0.000 0.456 167 S N 2.392 118.052 115.700 -0.067 0.000 2.522 167 S HA -0.062 4.399 4.470 -0.016 0.000 0.227 167 S C 1.445 176.024 174.600 -0.034 0.000 0.986 167 S CA 0.440 58.617 58.200 -0.039 0.000 0.929 167 S CB 0.064 63.252 63.200 -0.019 0.000 0.769 167 S HN 0.454 nan 8.310 nan 0.000 0.529 168 K N 1.785 122.159 120.400 -0.044 0.000 2.367 168 K HA 0.051 4.362 4.320 -0.016 0.000 0.198 168 K C 0.980 177.551 176.600 -0.047 0.000 1.132 168 K CA 1.102 57.367 56.287 -0.037 0.000 0.941 168 K CB 0.098 32.581 32.500 -0.029 0.000 1.052 168 K HN 0.203 nan 8.250 nan 0.000 0.507 169 D N -0.853 119.510 120.400 -0.061 0.000 2.369 169 D HA 0.099 4.729 4.640 -0.016 0.000 0.211 169 D C -0.340 175.901 176.300 -0.097 0.000 1.077 169 D CA 0.412 54.372 54.000 -0.066 0.000 0.842 169 D CB 0.264 41.035 40.800 -0.047 0.000 0.947 169 D HN 0.077 nan 8.370 nan 0.000 0.509 170 S N -0.809 114.817 115.700 -0.123 0.000 3.445 170 S HA -0.197 4.263 4.470 -0.016 0.000 0.319 170 S C 0.638 175.129 174.600 -0.183 0.000 1.209 170 S CA 1.125 59.223 58.200 -0.170 0.000 0.934 170 S CB -2.759 60.336 63.200 -0.176 0.000 0.999 170 S HN 0.857 nan 8.310 nan 0.000 0.582 171 T N -1.314 113.145 114.554 -0.159 0.000 2.881 171 T HA 0.716 5.056 4.350 -0.016 0.000 0.278 171 T C -0.166 174.314 174.700 -0.367 0.000 0.982 171 T CA -0.602 61.439 62.100 -0.099 0.000 0.989 171 T CB 0.865 69.711 68.868 -0.036 0.000 1.058 171 T HN 0.177 nan 8.240 nan 0.000 0.529 172 Y N -0.597 119.563 120.300 -0.233 0.000 2.567 172 Y HA 0.653 5.193 4.550 -0.017 0.000 0.333 172 Y C 0.685 176.212 175.900 -0.621 0.000 1.106 172 Y CA -0.798 57.077 58.100 -0.374 0.000 1.157 172 Y CB 2.357 40.574 38.460 -0.404 0.000 1.277 172 Y HN 0.759 nan 8.280 nan 0.000 0.490 173 S N 2.136 117.731 115.700 -0.175 0.000 2.599 173 S HA 0.680 5.140 4.470 -0.016 0.000 0.287 173 S C -1.323 173.297 174.600 0.033 0.000 1.105 173 S CA -0.902 57.249 58.200 -0.081 0.000 0.899 173 S CB 1.945 65.138 63.200 -0.013 0.000 1.100 173 S HN 0.609 nan 8.310 nan 0.000 0.482 174 M N 1.991 121.657 119.600 0.109 0.000 2.484 174 M HA 0.522 4.992 4.480 -0.016 0.000 0.289 174 M C -1.559 174.745 176.300 0.006 0.000 1.206 174 M CA -0.388 54.804 55.300 -0.181 0.000 0.892 174 M CB 2.174 34.410 32.600 -0.607 0.000 1.712 174 M HN 0.674 nan 8.290 nan 0.000 0.462 175 S N 1.851 117.549 115.700 -0.003 0.000 2.482 175 S HA 0.647 5.107 4.470 -0.016 0.000 0.303 175 S C -1.245 173.364 174.600 0.015 0.000 1.091 175 S CA -0.373 57.910 58.200 0.138 0.000 1.057 175 S CB 1.605 64.987 63.200 0.303 0.000 1.031 175 S HN 0.696 nan 8.310 nan 0.000 0.485 176 S N 3.030 118.764 115.700 0.057 0.000 2.519 176 S HA 0.676 5.136 4.470 -0.016 0.000 0.309 176 S C -1.072 173.712 174.600 0.307 0.000 1.100 176 S CA -0.411 57.895 58.200 0.178 0.000 1.059 176 S CB 1.079 64.403 63.200 0.208 0.000 1.008 176 S HN 0.748 nan 8.310 nan 0.000 0.478 177 T N 5.242 119.908 114.554 0.187 0.000 2.815 177 T HA 0.406 4.746 4.350 -0.016 0.000 0.289 177 T C -0.963 173.634 174.700 -0.172 0.000 1.000 177 T CA -0.421 61.696 62.100 0.029 0.000 0.958 177 T CB 1.013 69.869 68.868 -0.019 0.000 0.944 177 T HN 0.511 nan 8.240 nan 0.000 0.442 178 L N 4.334 125.230 121.223 -0.547 0.000 2.257 178 L HA 0.550 4.880 4.340 -0.016 0.000 0.290 178 L C -0.236 176.383 176.870 -0.419 0.000 1.044 178 L CA 0.235 54.623 54.840 -0.753 0.000 0.810 178 L CB 0.597 41.703 42.059 -1.589 0.000 1.193 178 L HN 0.562 nan 8.230 nan 0.000 0.425 179 T N 6.345 120.744 114.554 -0.258 0.000 2.779 179 T HA 0.648 4.989 4.350 -0.016 0.000 0.280 179 T C -0.565 174.062 174.700 -0.121 0.000 0.987 179 T CA -0.476 61.519 62.100 -0.176 0.000 0.966 179 T CB 1.083 69.878 68.868 -0.122 0.000 0.933 179 T HN 0.284 nan 8.240 nan 0.000 0.442 180 L N 2.612 123.777 121.223 -0.096 0.000 2.309 180 L HA 0.578 4.908 4.340 -0.016 0.000 0.261 180 L C 1.099 177.963 176.870 -0.010 0.000 1.021 180 L CA -0.914 53.916 54.840 -0.016 0.000 0.823 180 L CB 1.590 43.694 42.059 0.076 0.000 1.366 180 L HN 0.797 nan 8.230 nan 0.000 0.423 181 T N -2.199 112.373 114.554 0.030 0.000 2.900 181 T HA 0.077 4.417 4.350 -0.016 0.000 0.307 181 T C 1.122 175.864 174.700 0.069 0.000 1.065 181 T CA -0.227 61.892 62.100 0.033 0.000 1.105 181 T CB 1.072 69.965 68.868 0.041 0.000 0.979 181 T HN 0.690 nan 8.240 nan 0.000 0.544 182 K N 0.796 121.227 120.400 0.051 0.000 2.074 182 K HA -0.200 4.110 4.320 -0.016 0.000 0.209 182 K C 1.554 178.237 176.600 0.138 0.000 1.048 182 K CA 2.018 58.366 56.287 0.101 0.000 0.926 182 K CB -0.301 32.234 32.500 0.059 0.000 0.713 182 K HN 0.651 nan 8.250 nan 0.000 0.444 183 D N 0.220 120.673 120.400 0.088 0.000 2.144 183 D HA -0.144 4.486 4.640 -0.016 0.000 0.200 183 D C 1.829 178.178 176.300 0.082 0.000 0.978 183 D CA 1.029 55.069 54.000 0.068 0.000 0.833 183 D CB -0.081 40.744 40.800 0.042 0.000 0.961 183 D HN 0.296 nan 8.370 nan 0.000 0.470 184 E N -0.214 120.056 120.200 0.117 0.000 2.072 184 E HA -0.182 4.158 4.350 -0.016 0.000 0.191 184 E C 1.961 178.717 176.600 0.260 0.000 0.985 184 E CA 0.748 57.247 56.400 0.164 0.000 0.801 184 E CB -0.494 29.305 29.700 0.165 0.000 0.750 184 E HN 0.335 nan 8.360 nan 0.000 0.452 185 Y N 1.547 121.932 120.300 0.141 0.000 2.207 185 Y HA -0.135 4.477 4.550 0.103 0.000 0.287 185 Y C 1.544 177.557 175.900 0.188 0.000 1.156 185 Y CA 2.087 60.298 58.100 0.185 0.000 1.182 185 Y CB -0.029 38.453 38.460 0.036 0.000 0.979 185 Y HN 0.130 nan 8.280 nan 0.000 0.521 186 E N -0.455 119.779 120.200 0.057 0.000 2.511 186 E HA -0.081 4.259 4.350 -0.016 0.000 0.196 186 E C 1.838 178.377 176.600 -0.101 0.000 1.066 186 E CA 0.170 56.535 56.400 -0.058 0.000 0.871 186 E CB 0.006 29.718 29.700 0.021 0.000 0.863 186 E HN 0.503 nan 8.360 nan 0.000 0.520 187 R N -0.104 120.312 120.500 -0.141 0.000 2.280 187 R HA 0.089 4.419 4.340 -0.016 0.000 0.195 187 R C 0.464 176.422 176.300 -0.570 0.000 0.935 187 R CA 0.409 56.288 56.100 -0.368 0.000 1.033 187 R CB 0.382 30.366 30.300 -0.526 0.000 0.964 187 R HN 0.133 nan 8.270 nan 0.000 0.489 188 H N -1.709 117.331 119.070 -0.050 0.000 2.834 188 H HA 0.187 4.538 4.556 -0.342 0.000 0.369 188 H C -0.068 175.196 175.328 -0.107 0.000 1.174 188 H CA -0.683 55.296 56.048 -0.115 0.000 1.165 188 H CB 1.845 31.488 29.762 -0.199 0.000 1.820 188 H HN -0.056 nan 8.280 nan 0.000 0.558 189 N N 0.099 118.776 118.700 -0.038 0.000 2.591 189 N HA -0.061 4.669 4.740 -0.016 0.000 0.200 189 N C 0.060 175.517 175.510 -0.089 0.000 1.040 189 N CA 0.221 53.253 53.050 -0.030 0.000 0.911 189 N CB 0.677 39.145 38.487 -0.032 0.000 1.259 189 N HN 0.285 nan 8.380 nan 0.000 0.438 190 S N -0.055 115.484 115.700 -0.269 0.000 2.457 190 S HA 0.362 4.822 4.470 -0.016 0.000 0.289 190 S C -1.518 172.721 174.600 -0.602 0.000 1.163 190 S CA -0.483 57.534 58.200 -0.305 0.000 1.078 190 S CB 0.128 63.208 63.200 -0.201 0.000 0.987 190 S HN 0.201 nan 8.310 nan 0.000 0.482 191 Y N 2.462 122.488 120.300 -0.457 0.000 2.331 191 Y HA 0.428 5.076 4.550 0.163 0.000 0.334 191 Y C 0.492 176.267 175.900 -0.208 0.000 0.960 191 Y CA -0.654 57.230 58.100 -0.359 0.000 1.130 191 Y CB 2.331 40.426 38.460 -0.609 0.000 1.164 191 Y HN 0.455 nan 8.280 nan 0.000 0.458 192 T N 2.909 117.521 114.554 0.097 0.000 2.879 192 T HA 0.306 4.646 4.350 -0.016 0.000 0.290 192 T C -1.366 173.263 174.700 -0.118 0.000 0.993 192 T CA -0.563 61.531 62.100 -0.011 0.000 0.975 192 T CB 0.914 69.741 68.868 -0.068 0.000 0.981 192 T HN 0.753 nan 8.240 nan 0.000 0.439 193 c N 4.461 122.851 118.600 -0.350 0.000 2.322 193 c HA 0.656 5.216 4.570 -0.016 0.000 0.324 193 c C -0.394 173.449 174.090 -0.412 0.000 1.284 193 c CA -0.423 55.461 56.329 -0.741 0.000 1.606 193 c CB -0.433 41.512 42.510 -0.941 0.000 2.251 193 c HN 0.915 nan 8.230 nan 0.000 0.502 194 E N 4.084 124.061 120.200 -0.371 0.000 2.185 194 E HA 0.553 4.893 4.350 -0.016 0.000 0.261 194 E C -0.711 175.762 176.600 -0.212 0.000 0.879 194 E CA -0.264 56.002 56.400 -0.224 0.000 0.756 194 E CB 1.937 31.546 29.700 -0.152 0.000 1.152 194 E HN 0.853 nan 8.360 nan 0.000 0.416 195 A N 2.790 125.504 122.820 -0.177 0.000 2.260 195 A HA 0.479 4.789 4.320 -0.016 0.000 0.314 195 A C -0.231 177.292 177.584 -0.102 0.000 1.257 195 A CA -0.489 51.450 52.037 -0.162 0.000 0.871 195 A CB 0.685 19.572 19.000 -0.190 0.000 1.166 195 A HN 0.457 nan 8.150 nan 0.000 0.522 196 T N 3.501 118.009 114.554 -0.077 0.000 2.788 196 T HA 0.423 4.763 4.350 -0.016 0.000 0.296 196 T C -0.466 174.238 174.700 0.006 0.000 1.009 196 T CA -0.113 61.967 62.100 -0.034 0.000 0.949 196 T CB 0.130 68.978 68.868 -0.034 0.000 0.946 196 T HN 0.731 nan 8.240 nan 0.000 0.453 197 H N 2.374 121.384 119.070 -0.098 0.000 2.731 197 H HA 0.295 4.841 4.556 -0.017 0.000 0.368 197 H C 1.046 176.351 175.328 -0.038 0.000 1.168 197 H CA -0.866 55.126 56.048 -0.094 0.000 1.181 197 H CB 1.836 31.518 29.762 -0.134 0.000 1.743 197 H HN 0.623 nan 8.280 nan 0.000 0.547 198 K N 0.561 120.658 120.400 -0.506 0.000 2.281 198 K HA -0.126 4.184 4.320 -0.016 0.000 0.203 198 K C 1.258 177.802 176.600 -0.093 0.000 1.046 198 K CA 1.969 58.098 56.287 -0.263 0.000 0.938 198 K CB -0.286 32.049 32.500 -0.274 0.000 0.737 198 K HN 0.558 nan 8.250 nan 0.000 0.458 199 T N -2.100 112.470 114.554 0.027 0.000 2.946 199 T HA -0.091 4.249 4.350 -0.016 0.000 0.271 199 T C 0.901 175.655 174.700 0.091 0.000 1.104 199 T CA 0.850 63.041 62.100 0.151 0.000 1.114 199 T CB -0.093 68.959 68.868 0.307 0.000 0.867 199 T HN 0.223 nan 8.240 nan 0.000 0.513 200 S N -0.329 115.408 115.700 0.062 0.000 2.537 200 S HA 0.454 4.914 4.470 -0.016 0.000 0.270 200 S C 0.923 175.531 174.600 0.013 0.000 1.142 200 S CA -0.111 58.110 58.200 0.035 0.000 0.870 200 S CB 1.632 64.854 63.200 0.036 0.000 1.112 200 S HN 0.393 nan 8.310 nan 0.000 0.466 201 T N 0.444 115.001 114.554 0.005 0.000 3.035 201 T HA 0.136 4.476 4.350 -0.016 0.000 0.268 201 T C 0.615 175.311 174.700 -0.007 0.000 1.109 201 T CA 0.491 62.589 62.100 -0.004 0.000 1.119 201 T CB -0.193 68.672 68.868 -0.005 0.000 0.900 201 T HN 0.339 nan 8.240 nan 0.000 0.503 202 S N 3.556 119.254 115.700 -0.003 0.000 2.452 202 S HA 0.475 4.935 4.470 -0.016 0.000 0.284 202 S C -2.456 172.135 174.600 -0.014 0.000 1.171 202 S CA -1.122 57.073 58.200 -0.009 0.000 1.064 202 S CB 1.057 64.253 63.200 -0.007 0.000 0.967 202 S HN 0.304 nan 8.310 nan 0.000 0.484 203 P HA 0.147 nan 4.420 nan 0.000 0.268 203 P C -0.643 176.631 177.300 -0.044 0.000 1.208 203 P CA -0.130 62.946 63.100 -0.040 0.000 0.777 203 P CB 0.320 31.989 31.700 -0.052 0.000 0.875 204 I N 1.931 122.467 120.570 -0.057 0.000 2.312 204 I HA 0.166 4.326 4.170 -0.016 0.000 0.291 204 I C -0.219 175.848 176.117 -0.083 0.000 1.031 204 I CA -0.534 60.730 61.300 -0.059 0.000 1.293 204 I CB 0.851 38.815 38.000 -0.060 0.000 1.403 204 I HN -0.041 nan 8.210 nan 0.000 0.484 205 V N 7.285 127.156 119.914 -0.072 0.000 2.384 205 V HA 0.443 4.553 4.120 -0.016 0.000 0.287 205 V C -0.067 175.983 176.094 -0.074 0.000 1.020 205 V CA -0.759 61.490 62.300 -0.085 0.000 0.850 205 V CB 1.490 33.272 31.823 -0.069 0.000 0.987 205 V HN 0.536 nan 8.190 nan 0.000 0.436 206 K N 3.173 123.516 120.400 -0.095 0.000 2.324 206 K HA 0.813 5.123 4.320 -0.016 0.000 0.253 206 K C -0.435 176.140 176.600 -0.043 0.000 0.932 206 K CA -0.384 55.864 56.287 -0.065 0.000 0.799 206 K CB 2.272 34.726 32.500 -0.077 0.000 1.154 206 K HN 0.879 nan 8.250 nan 0.000 0.425 207 S N 0.919 116.625 115.700 0.009 0.000 2.607 207 S HA 0.830 5.290 4.470 -0.016 0.000 0.273 207 S C -0.915 173.769 174.600 0.140 0.000 1.148 207 S CA -0.957 57.260 58.200 0.027 0.000 0.833 207 S CB 1.175 64.355 63.200 -0.035 0.000 1.130 207 S HN 0.473 nan 8.310 nan 0.000 0.470 208 F N -0.563 119.445 119.950 0.097 0.000 2.613 208 F HA 0.773 5.320 4.527 0.033 0.000 0.314 208 F C -1.216 174.671 175.800 0.145 0.000 1.075 208 F CA -1.023 57.034 58.000 0.095 0.000 0.945 208 F CB 1.254 40.303 39.000 0.083 0.000 1.310 208 F HN 0.500 nan 8.300 nan 0.000 0.467 209 N N 2.071 120.905 118.700 0.225 0.000 2.392 209 N HA 0.347 5.077 4.740 -0.016 0.000 0.283 209 N C 0.486 176.172 175.510 0.293 0.000 1.003 209 N CA -0.664 52.472 53.050 0.143 0.000 0.892 209 N CB 2.324 40.858 38.487 0.078 0.000 1.193 209 N HN 0.720 nan 8.380 nan 0.000 0.487 210 R N 1.302 121.955 120.500 0.255 0.000 2.127 210 R HA -0.190 4.140 4.340 -0.016 0.000 0.238 210 R C 1.311 177.691 176.300 0.132 0.000 1.134 210 R CA 1.753 57.989 56.100 0.228 0.000 0.975 210 R CB -0.175 30.162 30.300 0.063 0.000 0.865 210 R HN 0.691 nan 8.270 nan 0.000 0.447 211 N N 0.501 119.255 118.700 0.089 0.000 2.453 211 N HA -0.161 4.569 4.740 -0.016 0.000 0.183 211 N C 0.828 176.378 175.510 0.066 0.000 1.041 211 N CA 1.011 54.096 53.050 0.058 0.000 0.900 211 N CB 0.083 38.592 38.487 0.036 0.000 0.961 211 N HN 0.303 nan 8.380 nan 0.000 0.443 212 E N -0.647 119.609 120.200 0.095 0.000 2.481 212 E HA 0.155 4.495 4.350 -0.016 0.000 0.198 212 E C -0.068 176.580 176.600 0.081 0.000 1.027 212 E CA -0.489 55.960 56.400 0.082 0.000 0.900 212 E CB 0.300 30.055 29.700 0.091 0.000 0.993 212 E HN 0.333 nan 8.360 nan 0.000 0.482 213 C N 0.000 119.356 119.300 0.093 0.000 2.653 213 C HA 0.000 4.450 4.460 -0.016 0.000 0.325 213 C CA 0.000 59.058 59.018 0.067 0.000 1.963 213 C CB 0.000 27.789 27.740 0.082 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568