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 3nh7_1_N DATA FIRST_RESID 2 DATA SEQUENCE IELTQPPSVS VAPGQTARIS cSGDSLGSKY VIWYQQKPGQ APVLVIYDDS DATA SEQUENCE NRPSGIPERF SGSNSGNTAT LTISGTQAED EADYYcSTFT MSGNGTVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.132 176.117 0.024 0.000 1.063 2 I CA 0.000 61.318 61.300 0.029 0.000 1.566 2 I CB 0.000 38.017 38.000 0.029 0.000 1.214 3 E N 1.383 121.596 120.200 0.021 0.000 2.313 3 E HA 0.407 4.757 4.350 -0.000 0.000 0.280 3 E C -1.799 174.815 176.600 0.023 0.000 0.898 3 E CA -0.609 55.807 56.400 0.026 0.000 0.803 3 E CB 1.480 31.197 29.700 0.028 0.000 1.286 3 E HN -0.031 nan 8.360 nan 0.000 0.401 4 L N 2.875 124.115 121.223 0.029 0.000 2.295 4 L HA 0.451 4.791 4.340 -0.000 0.000 0.285 4 L C 0.068 176.962 176.870 0.041 0.000 1.035 4 L CA -0.217 54.636 54.840 0.021 0.000 0.806 4 L CB 1.678 43.740 42.059 0.004 0.000 1.214 4 L HN 0.459 nan 8.230 nan 0.000 0.426 5 T N 3.729 118.305 114.554 0.037 0.000 2.791 5 T HA 0.558 4.908 4.350 -0.000 0.000 0.288 5 T C -0.347 174.387 174.700 0.057 0.000 0.999 5 T CA -0.536 61.592 62.100 0.047 0.000 0.952 5 T CB 0.923 69.814 68.868 0.037 0.000 0.938 5 T HN 0.466 nan 8.240 nan 0.000 0.444 6 Q N 3.308 123.148 119.800 0.067 0.000 2.345 6 Q HA 0.483 4.823 4.340 -0.000 0.000 0.268 6 Q C -2.392 173.640 176.000 0.054 0.000 1.054 6 Q CA -2.351 53.500 55.803 0.080 0.000 0.835 6 Q CB 1.867 30.667 28.738 0.102 0.000 1.339 6 Q HN 0.381 nan 8.270 nan 0.000 0.447 7 P HA 0.076 nan 4.420 nan 0.000 0.271 7 P C -2.330 174.975 177.300 0.008 0.000 1.218 7 P CA -1.234 61.877 63.100 0.018 0.000 0.780 7 P CB 0.594 32.298 31.700 0.007 0.000 0.901 8 P HA -0.082 nan 4.420 nan 0.000 0.218 8 P C 0.429 177.709 177.300 -0.033 0.000 1.149 8 P CA 1.370 64.460 63.100 -0.017 0.000 0.817 8 P CB 0.140 31.827 31.700 -0.022 0.000 0.785 9 S N -2.400 113.273 115.700 -0.045 0.000 2.550 9 S HA 0.597 5.066 4.470 -0.000 0.000 0.270 9 S C -1.404 173.157 174.600 -0.066 0.000 1.145 9 S CA -0.731 57.433 58.200 -0.061 0.000 0.852 9 S CB 1.683 64.823 63.200 -0.099 0.000 1.119 9 S HN -0.219 nan 8.310 nan 0.000 0.465 10 V N 2.198 122.077 119.914 -0.059 0.000 2.851 10 V HA 0.832 4.952 4.120 -0.000 0.000 0.307 10 V C -0.604 175.451 176.094 -0.066 0.000 1.129 10 V CA -0.236 62.027 62.300 -0.062 0.000 0.932 10 V CB 2.161 33.957 31.823 -0.046 0.000 1.024 10 V HN 1.309 nan 8.190 nan 0.000 0.426 11 S N 3.333 118.988 115.700 -0.075 0.000 2.548 11 S HA 0.969 5.439 4.470 -0.000 0.000 0.286 11 S C -0.896 173.677 174.600 -0.046 0.000 1.098 11 S CA -0.649 57.511 58.200 -0.067 0.000 0.930 11 S CB 2.052 65.193 63.200 -0.098 0.000 1.070 11 S HN 1.440 nan 8.310 nan 0.000 0.480 12 V N -0.878 119.020 119.914 -0.026 0.000 3.078 12 V HA 0.986 5.106 4.120 -0.000 0.000 0.311 12 V C 0.216 176.313 176.094 0.005 0.000 1.138 12 V CA -1.077 61.211 62.300 -0.021 0.000 1.007 12 V CB 0.964 32.763 31.823 -0.040 0.000 1.045 12 V HN 1.406 nan 8.190 nan 0.000 0.432 13 A N 2.879 125.701 122.820 0.004 0.000 2.371 13 A HA 0.739 5.059 4.320 -0.000 0.000 0.257 13 A C -2.225 175.363 177.584 0.008 0.000 1.089 13 A CA -1.480 50.568 52.037 0.018 0.000 0.794 13 A CB -0.333 18.674 19.000 0.012 0.000 1.029 13 A HN 0.820 nan 8.150 nan 0.000 0.488 14 P HA 0.124 nan 4.420 nan 0.000 0.261 14 P C 0.965 178.262 177.300 -0.006 0.000 1.183 14 P CA 1.747 64.853 63.100 0.010 0.000 0.761 14 P CB 0.564 32.276 31.700 0.019 0.000 0.785 15 G N 2.139 110.927 108.800 -0.019 0.000 2.258 15 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.233 15 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.233 15 G C 0.229 175.103 174.900 -0.043 0.000 1.006 15 G CA -0.174 44.908 45.100 -0.029 0.000 0.620 15 G HN 0.575 nan 8.290 nan 0.000 0.511 16 Q N 0.803 120.578 119.800 -0.042 0.000 2.317 16 Q HA 0.585 4.924 4.340 -0.000 0.000 0.229 16 Q C 0.171 176.123 176.000 -0.079 0.000 0.984 16 Q CA 0.200 55.971 55.803 -0.053 0.000 0.911 16 Q CB 0.730 29.444 28.738 -0.041 0.000 1.217 16 Q HN 0.231 nan 8.270 nan 0.000 0.501 17 T N 1.154 115.656 114.554 -0.086 0.000 2.869 17 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 17 T C -0.664 173.962 174.700 -0.123 0.000 0.987 17 T CA -0.449 61.581 62.100 -0.117 0.000 1.109 17 T CB 0.757 69.560 68.868 -0.109 0.000 0.932 17 T HN 0.573 nan 8.240 nan 0.000 0.518 18 A N 4.057 126.777 122.820 -0.166 0.000 2.304 18 A HA 0.698 5.018 4.320 -0.000 0.000 0.323 18 A C 0.006 177.471 177.584 -0.198 0.000 1.195 18 A CA -0.813 51.124 52.037 -0.167 0.000 0.826 18 A CB 0.720 19.609 19.000 -0.186 0.000 1.184 18 A HN 0.812 nan 8.150 nan 0.000 0.496 19 R N 1.882 122.288 120.500 -0.158 0.000 2.409 19 R HA 0.555 4.894 4.340 -0.000 0.000 0.313 19 R C -1.359 174.857 176.300 -0.140 0.000 0.953 19 R CA -0.204 55.800 56.100 -0.160 0.000 0.849 19 R CB 1.599 31.833 30.300 -0.110 0.000 1.171 19 R HN 0.707 nan 8.270 nan 0.000 0.458 20 I N 2.607 123.062 120.570 -0.191 0.000 2.389 20 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 20 I C 0.330 176.465 176.117 0.030 0.000 0.999 20 I CA -0.509 60.732 61.300 -0.099 0.000 1.129 20 I CB 1.864 39.772 38.000 -0.154 0.000 1.288 20 I HN 0.604 nan 8.210 nan 0.000 0.444 21 S N 4.876 120.648 115.700 0.120 0.000 2.687 21 S HA 0.685 5.155 4.470 -0.000 0.000 0.283 21 S C -0.560 174.203 174.600 0.272 0.000 1.170 21 S CA -0.658 57.651 58.200 0.182 0.000 1.008 21 S CB 2.113 65.367 63.200 0.090 0.000 1.026 21 S HN 0.777 nan 8.310 nan 0.000 0.541 22 c N 2.444 121.181 118.600 0.228 0.000 2.817 22 c HA 0.758 5.327 4.570 -0.000 0.000 0.385 22 c C -0.731 173.401 174.090 0.070 0.000 1.050 22 c CA 0.128 56.536 56.329 0.132 0.000 1.245 22 c CB 0.160 42.692 42.510 0.036 0.000 1.706 22 c HN 1.275 nan 8.230 nan 0.000 0.488 23 S N 4.352 120.078 115.700 0.043 0.000 2.549 23 S HA 1.007 5.477 4.470 -0.000 0.000 0.280 23 S C -0.485 174.125 174.600 0.016 0.000 1.109 23 S CA 0.174 58.391 58.200 0.029 0.000 0.905 23 S CB 1.830 65.050 63.200 0.032 0.000 1.081 23 S HN 2.187 nan 8.310 nan 0.000 0.477 24 G N 0.631 109.436 108.800 0.009 0.000 2.523 24 G HA2 0.477 4.436 3.960 -0.000 0.000 0.291 24 G HA3 0.477 4.436 3.960 -0.000 0.000 0.291 24 G C -2.113 172.789 174.900 0.003 0.000 1.450 24 G CA -0.899 44.206 45.100 0.007 0.000 0.790 24 G HN 0.642 nan 8.290 nan 0.000 0.496 25 D N 0.936 121.339 120.400 0.004 0.000 2.502 25 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 25 D C 1.057 177.354 176.300 -0.006 0.000 1.188 25 D CA 1.532 55.532 54.000 0.001 0.000 0.890 25 D CB 0.604 41.406 40.800 0.003 0.000 1.140 25 D HN 0.637 nan 8.370 nan 0.000 0.505 26 S N 0.575 116.268 115.700 -0.011 0.000 3.561 26 S HA -0.233 4.236 4.470 -0.000 0.000 0.318 26 S C 1.386 175.969 174.600 -0.029 0.000 1.181 26 S CA 0.049 58.237 58.200 -0.020 0.000 0.916 26 S CB -1.362 61.826 63.200 -0.020 0.000 0.966 26 S HN 0.606 nan 8.310 nan 0.000 0.550 27 L N 0.789 121.997 121.223 -0.024 0.000 2.081 27 L HA -0.183 4.156 4.340 -0.000 0.000 0.212 27 L C 2.454 179.290 176.870 -0.056 0.000 1.080 27 L CA 2.162 56.982 54.840 -0.033 0.000 0.754 27 L CB -0.967 41.079 42.059 -0.021 0.000 0.893 27 L HN 0.653 nan 8.230 nan 0.000 0.433 28 G N -1.494 107.273 108.800 -0.054 0.000 2.586 28 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.215 28 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.215 28 G C 1.367 176.195 174.900 -0.120 0.000 1.128 28 G CA 0.813 45.866 45.100 -0.079 0.000 0.774 28 G HN 0.572 nan 8.290 nan 0.000 0.543 29 S N -1.093 114.544 115.700 -0.105 0.000 2.557 29 S HA 0.363 4.833 4.470 -0.000 0.000 0.223 29 S C 0.517 175.032 174.600 -0.142 0.000 0.969 29 S CA -0.493 57.635 58.200 -0.120 0.000 0.927 29 S CB 0.376 63.531 63.200 -0.076 0.000 0.806 29 S HN 0.296 nan 8.310 nan 0.000 0.489 30 K N 0.484 120.795 120.400 -0.148 0.000 2.385 30 K HA 0.424 4.744 4.320 -0.000 0.000 0.248 30 K C -1.677 174.825 176.600 -0.164 0.000 0.955 30 K CA -0.761 55.459 56.287 -0.111 0.000 0.816 30 K CB 1.339 33.815 32.500 -0.040 0.000 1.250 30 K HN 0.123 nan 8.250 nan 0.000 0.434 31 Y N 0.819 121.105 120.300 -0.024 0.000 2.336 31 Y HA 0.173 4.723 4.550 -0.000 0.000 0.335 31 Y C 0.251 176.145 175.900 -0.010 0.000 1.046 31 Y CA -0.458 57.640 58.100 -0.002 0.000 1.198 31 Y CB 1.069 39.537 38.460 0.014 0.000 1.182 31 Y HN 0.158 nan 8.280 nan 0.000 0.502 32 V N 5.518 125.502 119.914 0.118 0.000 2.630 32 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 32 V C -0.129 175.958 176.094 -0.011 0.000 1.046 32 V CA -0.900 61.388 62.300 -0.020 0.000 0.934 32 V CB 1.787 33.552 31.823 -0.096 0.000 1.003 32 V HN 0.500 nan 8.190 nan 0.000 0.451 33 I N 1.910 122.379 120.570 -0.169 0.000 2.582 33 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 33 I C -1.394 174.511 176.117 -0.354 0.000 1.066 33 I CA -0.468 60.741 61.300 -0.151 0.000 1.053 33 I CB 1.904 39.831 38.000 -0.123 0.000 1.241 33 I HN 0.654 nan 8.210 nan 0.000 0.421 34 W N 4.782 125.929 121.300 -0.256 0.000 2.587 34 W HA 0.594 5.254 4.660 -0.000 0.000 0.324 34 W C -0.894 175.416 176.519 -0.348 0.000 1.040 34 W CA -0.393 56.855 57.345 -0.162 0.000 1.222 34 W CB 1.462 30.933 29.460 0.017 0.000 1.381 34 W HN 0.266 nan 8.180 nan 0.000 0.483 35 Y N 1.175 121.785 120.300 0.517 0.000 2.468 35 Y HA 0.377 4.927 4.550 -0.000 0.000 0.342 35 Y C 0.117 176.226 175.900 0.350 0.000 1.021 35 Y CA -1.355 56.966 58.100 0.368 0.000 1.079 35 Y CB 1.798 40.436 38.460 0.295 0.000 1.226 35 Y HN 0.311 nan 8.280 nan 0.000 0.460 36 Q N 3.172 123.155 119.800 0.304 0.000 2.293 36 Q HA 0.356 4.696 4.340 -0.000 0.000 0.261 36 Q C -1.423 174.565 176.000 -0.020 0.000 0.960 36 Q CA -0.811 54.964 55.803 -0.047 0.000 0.882 36 Q CB 1.677 30.382 28.738 -0.054 0.000 1.275 36 Q HN 0.812 nan 8.270 nan 0.000 0.445 37 Q N 3.978 123.721 119.800 -0.095 0.000 2.290 37 Q HA 0.355 4.695 4.340 -0.000 0.000 0.269 37 Q C -1.516 174.457 176.000 -0.045 0.000 1.016 37 Q CA -0.580 55.216 55.803 -0.012 0.000 0.754 37 Q CB 1.500 30.288 28.738 0.084 0.000 1.247 37 Q HN 0.577 nan 8.270 nan 0.000 0.451 38 K N 3.853 124.236 120.400 -0.027 0.000 2.098 38 K HA 0.460 4.780 4.320 -0.000 0.000 0.261 38 K C -2.370 174.236 176.600 0.009 0.000 0.987 38 K CA -1.941 54.340 56.287 -0.010 0.000 0.916 38 K CB 0.811 33.313 32.500 0.003 0.000 1.039 38 K HN 0.469 nan 8.250 nan 0.000 0.455 39 P HA -0.136 nan 4.420 nan 0.000 0.259 39 P C 0.565 177.877 177.300 0.020 0.000 1.163 39 P CA 1.049 64.166 63.100 0.028 0.000 0.760 39 P CB 0.213 31.939 31.700 0.042 0.000 0.762 40 G N 1.942 110.750 108.800 0.014 0.000 2.157 40 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 40 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 40 G C -0.079 174.820 174.900 -0.001 0.000 0.979 40 G CA 0.450 45.554 45.100 0.007 0.000 0.650 40 G HN 0.811 nan 8.290 nan 0.000 0.529 41 Q N -1.274 118.523 119.800 -0.004 0.000 2.626 41 Q HA 0.817 5.156 4.340 -0.000 0.000 0.300 41 Q C -0.119 175.868 176.000 -0.022 0.000 0.988 41 Q CA -0.610 55.187 55.803 -0.010 0.000 0.761 41 Q CB 1.125 29.862 28.738 -0.002 0.000 1.494 41 Q HN 1.303 nan 8.270 nan 0.000 0.439 42 A N 1.185 123.989 122.820 -0.026 0.000 2.407 42 A HA 0.524 4.844 4.320 -0.000 0.000 0.248 42 A C -2.192 175.370 177.584 -0.036 0.000 1.082 42 A CA -0.944 51.066 52.037 -0.045 0.000 0.785 42 A CB -0.611 18.365 19.000 -0.040 0.000 1.020 42 A HN 0.537 nan 8.150 nan 0.000 0.489 43 P HA 0.278 nan 4.420 nan 0.000 0.270 43 P C -0.869 176.461 177.300 0.050 0.000 1.227 43 P CA -0.079 63.009 63.100 -0.021 0.000 0.788 43 P CB 0.493 32.104 31.700 -0.149 0.000 0.926 44 V N 2.542 122.551 119.914 0.159 0.000 2.638 44 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 44 V C 0.016 176.300 176.094 0.316 0.000 1.052 44 V CA -0.894 61.512 62.300 0.177 0.000 0.885 44 V CB 1.946 33.818 31.823 0.081 0.000 0.999 44 V HN 0.465 nan 8.190 nan 0.000 0.424 45 L N 5.735 127.150 121.223 0.320 0.000 2.513 45 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 45 L C 0.991 177.926 176.870 0.109 0.000 1.187 45 L CA 0.652 55.642 54.840 0.251 0.000 0.895 45 L CB 1.412 43.603 42.059 0.219 0.000 1.147 45 L HN 0.779 nan 8.230 nan 0.000 0.483 46 V N 3.493 123.440 119.914 0.055 0.000 3.359 46 V HA 0.403 4.523 4.120 -0.000 0.000 0.245 46 V C 0.643 176.751 176.094 0.024 0.000 1.247 46 V CA 0.015 62.301 62.300 -0.025 0.000 1.145 46 V CB 0.731 32.472 31.823 -0.136 0.000 0.906 46 V HN 0.577 nan 8.190 nan 0.000 0.464 47 I N 0.171 120.796 120.570 0.092 0.000 2.644 47 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 47 I C -0.057 176.152 176.117 0.153 0.000 1.180 47 I CA -0.654 60.703 61.300 0.096 0.000 1.040 47 I CB 2.538 40.614 38.000 0.126 0.000 1.255 47 I HN 0.328 nan 8.210 nan 0.000 0.422 48 Y N 2.789 123.134 120.300 0.076 0.000 2.736 48 Y HA 0.465 5.015 4.550 -0.000 0.000 0.272 48 Y C 0.259 176.195 175.900 0.061 0.000 1.118 48 Y CA -0.141 57.983 58.100 0.041 0.000 1.248 48 Y CB -0.113 38.356 38.460 0.015 0.000 1.437 48 Y HN 0.258 nan 8.280 nan 0.000 0.481 49 D N 1.117 121.593 120.400 0.126 0.000 2.539 49 D HA 0.101 4.741 4.640 -0.000 0.000 0.276 49 D C 0.414 176.842 176.300 0.213 0.000 1.206 49 D CA 0.049 54.176 54.000 0.212 0.000 1.081 49 D CB 0.677 41.528 40.800 0.086 0.000 1.142 49 D HN 0.082 nan 8.370 nan 0.000 0.595 50 D N -0.764 119.846 120.400 0.350 0.000 2.254 50 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 50 D C 0.664 177.049 176.300 0.142 0.000 0.998 50 D CA 1.526 55.650 54.000 0.206 0.000 0.885 50 D CB 0.022 40.891 40.800 0.116 0.000 0.915 50 D HN 0.224 nan 8.370 nan 0.000 0.460 51 S N -1.954 113.776 115.700 0.051 0.000 3.022 51 S HA 0.165 4.635 4.470 -0.000 0.000 0.247 51 S C -0.310 174.216 174.600 -0.123 0.000 0.845 51 S CA -0.832 57.361 58.200 -0.013 0.000 1.104 51 S CB -0.454 62.749 63.200 0.005 0.000 1.228 51 S HN 0.029 nan 8.310 nan 0.000 0.532 52 N N 1.528 120.041 118.700 -0.312 0.000 2.443 52 N HA 0.404 5.144 4.740 -0.000 0.000 0.295 52 N C -0.805 174.416 175.510 -0.482 0.000 1.076 52 N CA -0.690 52.045 53.050 -0.525 0.000 0.919 52 N CB 1.204 38.982 38.487 -1.181 0.000 1.176 52 N HN 0.183 nan 8.380 nan 0.000 0.487 53 R N 2.036 122.394 120.500 -0.236 0.000 2.294 53 R HA 0.352 4.692 4.340 -0.000 0.000 0.319 53 R C -2.212 174.127 176.300 0.065 0.000 0.984 53 R CA -1.552 54.510 56.100 -0.063 0.000 0.861 53 R CB 1.102 31.403 30.300 0.000 0.000 1.104 53 R HN 0.375 nan 8.270 nan 0.000 0.451 54 P HA -0.065 nan 4.420 nan 0.000 0.269 54 P C -0.281 177.095 177.300 0.127 0.000 1.209 54 P CA -0.159 63.090 63.100 0.249 0.000 0.776 54 P CB 0.776 32.597 31.700 0.202 0.000 0.876 55 S N 1.369 117.137 115.700 0.113 0.000 2.546 55 S HA 0.285 4.755 4.470 -0.000 0.000 0.290 55 S C 1.305 175.940 174.600 0.058 0.000 1.262 55 S CA 0.827 59.071 58.200 0.073 0.000 1.083 55 S CB -1.396 61.842 63.200 0.062 0.000 0.859 55 S HN 0.951 nan 8.310 nan 0.000 0.495 56 G N 3.707 112.538 108.800 0.051 0.000 2.201 56 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.212 56 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.212 56 G C -0.053 174.869 174.900 0.038 0.000 0.994 56 G CA -0.071 45.054 45.100 0.043 0.000 0.644 56 G HN 0.689 nan 8.290 nan 0.000 0.508 57 I N 2.949 123.539 120.570 0.034 0.000 2.342 57 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 57 I C -1.579 174.590 176.117 0.087 0.000 1.010 57 I CA -3.142 58.163 61.300 0.008 0.000 1.308 57 I CB 0.593 38.558 38.000 -0.058 0.000 1.400 57 I HN -0.083 nan 8.210 nan 0.000 0.488 58 P HA 0.114 nan 4.420 nan 0.000 0.269 58 P C 0.562 177.983 177.300 0.201 0.000 1.215 58 P CA -0.148 63.064 63.100 0.186 0.000 0.780 58 P CB 0.726 32.562 31.700 0.226 0.000 0.898 59 E N 0.832 121.096 120.200 0.106 0.000 2.204 59 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 59 E C 1.885 178.502 176.600 0.028 0.000 0.990 59 E CA 0.545 56.983 56.400 0.064 0.000 0.821 59 E CB -0.171 29.545 29.700 0.027 0.000 0.750 59 E HN 0.382 nan 8.360 nan 0.000 0.477 60 R N 0.192 120.689 120.500 -0.006 0.000 2.178 60 R HA -0.175 4.165 4.340 -0.000 0.000 0.257 60 R C 0.154 176.279 176.300 -0.292 0.000 1.163 60 R CA 1.084 57.088 56.100 -0.160 0.000 0.981 60 R CB -0.287 29.873 30.300 -0.233 0.000 0.878 60 R HN 0.062 nan 8.270 nan 0.000 0.454 61 F N 0.142 120.050 119.950 -0.070 0.000 2.410 61 F HA 0.149 4.676 4.527 -0.000 0.000 0.348 61 F C 0.488 176.219 175.800 -0.116 0.000 1.106 61 F CA -0.127 57.807 58.000 -0.110 0.000 1.163 61 F CB 1.534 40.486 39.000 -0.080 0.000 1.129 61 F HN -0.069 nan 8.300 nan 0.000 0.516 62 S N 1.387 117.077 115.700 -0.018 0.000 2.547 62 S HA 0.904 5.374 4.470 -0.000 0.000 0.270 62 S C -0.814 173.713 174.600 -0.122 0.000 1.150 62 S CA -0.782 57.387 58.200 -0.052 0.000 0.850 62 S CB 1.649 64.811 63.200 -0.062 0.000 1.118 62 S HN 0.963 nan 8.310 nan 0.000 0.461 63 G N 0.315 109.063 108.800 -0.085 0.000 2.619 63 G HA2 0.788 4.748 3.960 -0.000 0.000 0.296 63 G HA3 0.788 4.748 3.960 -0.000 0.000 0.296 63 G C -0.846 174.060 174.900 0.010 0.000 1.334 63 G CA -0.421 44.632 45.100 -0.078 0.000 0.934 63 G HN 1.673 nan 8.290 nan 0.000 0.476 64 S N -0.661 115.069 115.700 0.050 0.000 2.607 64 S HA 0.732 5.201 4.470 -0.000 0.000 0.273 64 S C -1.151 173.500 174.600 0.084 0.000 1.148 64 S CA -1.012 57.217 58.200 0.047 0.000 0.833 64 S CB 2.226 65.431 63.200 0.009 0.000 1.130 64 S HN 0.877 nan 8.310 nan 0.000 0.470 65 N N -0.030 118.696 118.700 0.044 0.000 2.455 65 N HA 0.551 5.291 4.740 -0.000 0.000 0.285 65 N C -1.514 173.989 175.510 -0.012 0.000 1.080 65 N CA -0.207 52.861 53.050 0.030 0.000 0.932 65 N CB 1.721 40.218 38.487 0.017 0.000 1.610 65 N HN 1.036 nan 8.380 nan 0.000 0.493 66 S N 1.956 117.651 115.700 -0.007 0.000 2.611 66 S HA 0.780 5.250 4.470 -0.000 0.000 0.268 66 S C 0.626 175.218 174.600 -0.014 0.000 1.156 66 S CA 0.032 58.218 58.200 -0.022 0.000 0.817 66 S CB 1.131 64.320 63.200 -0.019 0.000 1.122 66 S HN 1.073 nan 8.310 nan 0.000 0.466 67 G N 2.340 111.128 108.800 -0.020 0.000 2.629 67 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.313 67 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.313 67 G C 0.207 175.099 174.900 -0.013 0.000 1.217 67 G CA 0.751 45.843 45.100 -0.014 0.000 0.994 67 G HN 1.003 nan 8.290 nan 0.000 0.549 68 N N 1.360 120.058 118.700 -0.004 0.000 2.203 68 N HA 0.275 5.015 4.740 -0.000 0.000 0.207 68 N C -0.176 175.339 175.510 0.010 0.000 1.130 68 N CA 0.890 53.939 53.050 -0.001 0.000 0.861 68 N CB 0.851 39.340 38.487 0.002 0.000 1.005 68 N HN 0.506 nan 8.380 nan 0.000 0.507 69 T N 0.290 114.854 114.554 0.016 0.000 2.841 69 T HA 0.679 5.029 4.350 -0.000 0.000 0.285 69 T C -0.622 174.116 174.700 0.064 0.000 0.991 69 T CA -0.654 61.470 62.100 0.040 0.000 0.966 69 T CB 2.257 71.148 68.868 0.038 0.000 0.962 69 T HN 0.067 nan 8.240 nan 0.000 0.438 70 A N 2.710 125.598 122.820 0.114 0.000 2.330 70 A HA 0.826 5.146 4.320 -0.000 0.000 0.327 70 A C -0.077 177.715 177.584 0.347 0.000 1.155 70 A CA -0.702 51.458 52.037 0.204 0.000 0.803 70 A CB 0.895 20.013 19.000 0.197 0.000 1.208 70 A HN 0.697 nan 8.150 nan 0.000 0.477 71 T N 2.375 117.095 114.554 0.277 0.000 2.848 71 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 71 T C -0.904 173.691 174.700 -0.175 0.000 0.995 71 T CA -0.308 61.859 62.100 0.113 0.000 0.970 71 T CB 1.154 70.028 68.868 0.010 0.000 0.976 71 T HN 0.553 nan 8.240 nan 0.000 0.441 72 L N 3.785 124.612 121.223 -0.661 0.000 2.275 72 L HA 0.635 4.975 4.340 -0.000 0.000 0.288 72 L C -0.356 176.193 176.870 -0.535 0.000 1.046 72 L CA 0.208 54.468 54.840 -0.966 0.000 0.805 72 L CB 0.955 41.964 42.059 -1.751 0.000 1.193 72 L HN 0.689 nan 8.230 nan 0.000 0.426 73 T N 6.399 120.718 114.554 -0.392 0.000 2.809 73 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 73 T C -0.162 174.328 174.700 -0.351 0.000 0.992 73 T CA -0.153 61.765 62.100 -0.303 0.000 0.957 73 T CB 0.764 69.506 68.868 -0.210 0.000 0.942 73 T HN 0.413 nan 8.240 nan 0.000 0.439 74 I N 3.416 123.746 120.570 -0.401 0.000 2.359 74 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 74 I C 0.889 176.782 176.117 -0.374 0.000 1.018 74 I CA -0.730 60.237 61.300 -0.555 0.000 1.173 74 I CB 1.253 38.857 38.000 -0.660 0.000 1.326 74 I HN 0.674 nan 8.210 nan 0.000 0.462 75 S N 4.148 119.653 115.700 -0.324 0.000 2.632 75 S HA 0.473 4.943 4.470 -0.000 0.000 0.267 75 S C 0.906 175.391 174.600 -0.192 0.000 1.276 75 S CA -0.147 57.928 58.200 -0.209 0.000 0.998 75 S CB 1.354 64.460 63.200 -0.156 0.000 0.953 75 S HN 1.022 nan 8.310 nan 0.000 0.547 76 G N 2.265 110.987 108.800 -0.129 0.000 2.310 76 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.235 76 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.235 76 G C 0.222 175.057 174.900 -0.109 0.000 0.339 76 G CA 0.429 45.470 45.100 -0.098 0.000 1.058 76 G HN 1.440 nan 8.290 nan 0.000 0.460 77 T N -0.623 113.870 114.554 -0.102 0.000 2.943 77 T HA 0.759 5.109 4.350 -0.000 0.000 0.284 77 T C -0.195 174.483 174.700 -0.038 0.000 1.015 77 T CA -0.735 61.305 62.100 -0.101 0.000 1.042 77 T CB 2.559 71.358 68.868 -0.114 0.000 1.055 77 T HN 0.522 nan 8.240 nan 0.000 0.500 78 Q N -0.739 119.058 119.800 -0.006 0.000 2.451 78 Q HA 0.720 5.060 4.340 -0.000 0.000 0.281 78 Q C 1.093 177.126 176.000 0.055 0.000 1.099 78 Q CA -0.231 55.588 55.803 0.026 0.000 0.806 78 Q CB 1.694 30.453 28.738 0.034 0.000 1.419 78 Q HN 0.881 nan 8.270 nan 0.000 0.427 79 A N 1.275 124.129 122.820 0.058 0.000 1.927 79 A HA -0.265 4.054 4.320 -0.000 0.000 0.220 79 A C 1.437 179.073 177.584 0.087 0.000 1.185 79 A CA 2.322 54.402 52.037 0.072 0.000 0.639 79 A CB -0.702 18.336 19.000 0.063 0.000 0.820 79 A HN 0.813 nan 8.150 nan 0.000 0.451 80 E N -0.666 119.587 120.200 0.088 0.000 2.516 80 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 80 E C 0.019 176.706 176.600 0.145 0.000 1.069 80 E CA 0.978 57.438 56.400 0.101 0.000 0.876 80 E CB -0.247 29.509 29.700 0.093 0.000 0.843 80 E HN 0.543 nan 8.360 nan 0.000 0.530 81 D N 1.300 121.800 120.400 0.167 0.000 2.339 81 D HA 0.041 4.681 4.640 -0.000 0.000 0.217 81 D C -0.263 176.195 176.300 0.263 0.000 1.050 81 D CA 0.143 54.302 54.000 0.265 0.000 0.856 81 D CB 0.170 41.105 40.800 0.225 0.000 0.922 81 D HN 0.313 nan 8.370 nan 0.000 0.518 82 E N 0.813 121.113 120.200 0.167 0.000 2.351 82 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 82 E C -0.240 176.415 176.600 0.093 0.000 1.031 82 E CA -0.011 56.472 56.400 0.139 0.000 0.911 82 E CB 0.963 30.728 29.700 0.108 0.000 0.986 82 E HN 0.103 nan 8.360 nan 0.000 0.446 83 A N 3.980 126.836 122.820 0.061 0.000 2.483 83 A HA 0.300 4.620 4.320 -0.000 0.000 0.294 83 A C -1.669 175.817 177.584 -0.162 0.000 1.077 83 A CA -0.945 51.025 52.037 -0.113 0.000 0.633 83 A CB 1.142 19.950 19.000 -0.320 0.000 1.318 83 A HN 0.493 nan 8.150 nan 0.000 0.455 84 D N 0.479 120.750 120.400 -0.217 0.000 2.198 84 D HA 0.568 5.208 4.640 -0.000 0.000 0.245 84 D C -1.441 174.640 176.300 -0.366 0.000 1.079 84 D CA 0.805 54.678 54.000 -0.212 0.000 0.854 84 D CB 0.805 41.538 40.800 -0.112 0.000 1.148 84 D HN 0.349 nan 8.370 nan 0.000 0.456 85 Y N 1.360 121.631 120.300 -0.049 0.000 2.335 85 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 85 Y C -0.451 175.481 175.900 0.055 0.000 0.977 85 Y CA -0.842 57.341 58.100 0.138 0.000 1.114 85 Y CB 1.107 39.692 38.460 0.207 0.000 1.182 85 Y HN 0.246 nan 8.280 nan 0.000 0.463 86 Y N 2.040 122.639 120.300 0.499 0.000 2.393 86 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 86 Y C 0.270 176.349 175.900 0.298 0.000 0.988 86 Y CA -1.332 57.000 58.100 0.385 0.000 1.078 86 Y CB 1.274 39.945 38.460 0.351 0.000 1.203 86 Y HN 0.745 nan 8.280 nan 0.000 0.453 87 c N 0.720 119.335 118.600 0.026 0.000 2.335 87 c HA 0.963 5.533 4.570 -0.000 0.000 0.363 87 c C 0.098 174.105 174.090 -0.139 0.000 1.198 87 c CA -0.639 55.348 56.329 -0.571 0.000 2.279 87 c CB 0.604 42.365 42.510 -1.249 0.000 2.334 87 c HN 0.937 nan 8.230 nan 0.000 0.559 88 S N 0.159 115.698 115.700 -0.268 0.000 2.565 88 S HA 0.792 5.261 4.470 -0.000 0.000 0.269 88 S C -0.943 173.530 174.600 -0.211 0.000 1.153 88 S CA -0.205 57.846 58.200 -0.249 0.000 0.835 88 S CB 1.582 64.511 63.200 -0.452 0.000 1.122 88 S HN 1.448 nan 8.310 nan 0.000 0.462 89 T N 0.521 114.974 114.554 -0.167 0.000 2.816 89 T HA 0.589 4.939 4.350 -0.000 0.000 0.299 89 T C -1.854 172.866 174.700 0.032 0.000 1.230 89 T CA -0.584 61.493 62.100 -0.038 0.000 1.007 89 T CB 1.022 69.885 68.868 -0.008 0.000 1.289 89 T HN 0.880 nan 8.240 nan 0.000 0.508 90 F N 3.016 122.929 119.950 -0.063 0.000 2.472 90 F HA 0.567 5.094 4.527 -0.000 0.000 0.364 90 F C 0.422 176.198 175.800 -0.039 0.000 1.090 90 F CA -0.309 57.662 58.000 -0.049 0.000 1.188 90 F CB 0.459 39.450 39.000 -0.016 0.000 1.105 90 F HN 0.441 nan 8.300 nan 0.000 0.536 91 T N 5.427 120.084 114.554 0.172 0.000 2.943 91 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 91 T C 0.642 175.382 174.700 0.067 0.000 1.015 91 T CA -0.740 61.464 62.100 0.173 0.000 1.042 91 T CB 1.225 70.086 68.868 -0.012 0.000 1.055 91 T HN 0.765 nan 8.240 nan 0.000 0.500 92 M N 2.752 122.519 119.600 0.280 0.000 2.494 92 M HA 0.358 4.838 4.480 -0.000 0.000 0.232 92 M C 0.576 176.902 176.300 0.043 0.000 1.137 92 M CA 0.236 55.683 55.300 0.245 0.000 1.012 92 M CB -0.014 32.744 32.600 0.264 0.000 1.567 92 M HN 0.416 nan 8.290 nan 0.000 0.486 93 S N -0.591 115.099 115.700 -0.017 0.000 2.422 93 S HA 0.510 4.980 4.470 -0.000 0.000 0.308 93 S C 1.124 175.684 174.600 -0.066 0.000 1.097 93 S CA 0.228 58.412 58.200 -0.026 0.000 1.099 93 S CB 0.123 63.318 63.200 -0.008 0.000 0.976 93 S HN 0.747 nan 8.310 nan 0.000 0.471 94 G N 4.560 113.329 108.800 -0.051 0.000 2.225 94 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.272 94 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.272 94 G C 0.503 175.335 174.900 -0.114 0.000 0.996 94 G CA 0.572 45.633 45.100 -0.066 0.000 0.710 94 G HN 1.021 nan 8.290 nan 0.000 0.522 95 N N -1.203 117.404 118.700 -0.154 0.000 2.754 95 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 95 N C 1.067 176.289 175.510 -0.481 0.000 1.093 95 N CA 1.987 54.868 53.050 -0.281 0.000 0.699 95 N CB -1.202 37.211 38.487 -0.122 0.000 1.016 95 N HN 1.431 nan 8.380 nan 0.000 0.552 96 G N -1.628 106.902 108.800 -0.449 0.000 3.134 96 G HA2 0.659 4.619 3.960 -0.000 0.000 0.158 96 G HA3 0.659 4.619 3.960 -0.000 0.000 0.158 96 G C -0.577 174.049 174.900 -0.456 0.000 1.334 96 G CA 0.376 45.245 45.100 -0.384 0.000 1.001 96 G HN 0.225 nan 8.290 nan 0.000 0.600 97 T N -0.996 113.393 114.554 -0.274 0.000 2.909 97 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 97 T C -1.474 173.080 174.700 -0.244 0.000 1.073 97 T CA -0.285 61.651 62.100 -0.272 0.000 0.999 97 T CB 2.177 70.864 68.868 -0.302 0.000 1.098 97 T HN 0.504 nan 8.240 nan 0.000 0.477 98 V N 2.778 122.535 119.914 -0.262 0.000 2.680 98 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 98 V C -1.707 174.234 176.094 -0.255 0.000 1.052 98 V CA -0.808 61.400 62.300 -0.153 0.000 0.908 98 V CB 1.393 33.187 31.823 -0.049 0.000 1.001 98 V HN 0.830 nan 8.190 nan 0.000 0.431 99 F N 3.321 123.280 119.950 0.014 0.000 2.522 99 F HA 0.746 5.273 4.527 -0.000 0.000 0.324 99 F C 1.067 176.911 175.800 0.073 0.000 1.077 99 F CA -0.019 58.008 58.000 0.045 0.000 0.944 99 F CB 1.931 40.940 39.000 0.015 0.000 1.175 99 F HN 0.674 nan 8.300 nan 0.000 0.468 100 G N 0.477 109.456 108.800 0.299 0.000 2.716 100 G HA2 0.306 4.266 3.960 -0.000 0.000 0.251 100 G HA3 0.306 4.266 3.960 -0.000 0.000 0.251 100 G C 1.033 176.120 174.900 0.312 0.000 1.224 100 G CA -0.156 45.076 45.100 0.220 0.000 0.891 100 G HN 0.955 nan 8.290 nan 0.000 0.561 101 G N -1.149 107.775 108.800 0.208 0.000 2.679 101 G HA2 0.459 4.419 3.960 -0.000 0.000 0.212 101 G HA3 0.459 4.419 3.960 -0.000 0.000 0.212 101 G C 1.046 176.064 174.900 0.197 0.000 1.137 101 G CA 0.927 46.154 45.100 0.211 0.000 0.787 101 G HN 2.003 nan 8.290 nan 0.000 0.534 102 G N -1.283 107.547 108.800 0.050 0.000 2.722 102 G HA2 0.252 4.212 3.960 -0.000 0.000 0.686 102 G HA3 0.252 4.212 3.960 -0.000 0.000 0.686 102 G C -0.184 174.567 174.900 -0.248 0.000 1.282 102 G CA 0.055 44.843 45.100 -0.521 0.000 0.817 102 G HN 1.282 nan 8.290 nan 0.000 0.605 103 T N -0.757 113.696 114.554 -0.168 0.000 2.841 103 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 103 T C -0.008 174.687 174.700 -0.010 0.000 1.000 103 T CA -0.191 61.887 62.100 -0.037 0.000 0.977 103 T CB 1.734 70.630 68.868 0.047 0.000 0.979 103 T HN 0.975 nan 8.240 nan 0.000 0.446 104 K N 4.837 125.225 120.400 -0.020 0.000 2.285 104 K HA 0.390 4.709 4.320 -0.000 0.000 0.286 104 K C -0.545 176.073 176.600 0.029 0.000 1.072 104 K CA -0.796 55.487 56.287 -0.006 0.000 0.913 104 K CB 0.458 32.933 32.500 -0.042 0.000 1.067 104 K HN 0.667 nan 8.250 nan 0.000 0.479 105 L N 5.047 126.338 121.223 0.114 0.000 2.260 105 L HA 0.251 4.591 4.340 -0.000 0.000 0.289 105 L C -0.864 176.044 176.870 0.064 0.000 1.057 105 L CA -0.077 54.834 54.840 0.118 0.000 0.811 105 L CB 1.313 43.539 42.059 0.277 0.000 1.184 105 L HN 0.768 nan 8.230 nan 0.000 0.429 106 T N 4.126 118.679 114.554 -0.001 0.000 2.771 106 T HA 0.305 4.654 4.350 -0.000 0.000 0.281 106 T C -0.165 174.546 174.700 0.018 0.000 0.982 106 T CA -0.313 61.777 62.100 -0.017 0.000 0.978 106 T CB 1.811 70.593 68.868 -0.144 0.000 0.930 106 T HN 0.291 nan 8.240 nan 0.000 0.447 107 V N 5.757 125.714 119.914 0.070 0.000 2.320 107 V HA 0.226 4.346 4.120 -0.000 0.000 0.265 107 V C 0.503 176.678 176.094 0.135 0.000 1.048 107 V CA -0.663 61.684 62.300 0.079 0.000 0.865 107 V CB 0.209 32.076 31.823 0.073 0.000 1.043 107 V HN 0.795 nan 8.190 nan 0.000 0.474 108 L N 4.881 126.187 121.223 0.138 0.000 2.810 108 L HA -0.025 4.315 4.340 -0.000 0.000 0.279 108 L C 1.571 178.560 176.870 0.200 0.000 1.144 108 L CA 0.680 55.665 54.840 0.243 0.000 0.998 108 L CB -0.059 42.104 42.059 0.174 0.000 1.342 108 L HN 0.758 nan 8.230 nan 0.000 0.473 109 G N 3.418 112.354 108.800 0.227 0.000 3.126 109 G HA2 0.177 4.137 3.960 -0.000 0.000 0.224 109 G HA3 0.177 4.137 3.960 -0.000 0.000 0.224 109 G C 0.291 175.161 174.900 -0.049 0.000 1.142 109 G CA 0.055 45.194 45.100 0.066 0.000 0.759 109 G HN 0.700 nan 8.290 nan 0.000 0.550 110 Q N -0.805 118.938 119.800 -0.094 0.000 2.707 110 Q HA 0.529 4.869 4.340 -0.000 0.000 0.307 110 Q C -3.181 172.814 176.000 -0.008 0.000 0.934 110 Q CA -1.933 53.785 55.803 -0.141 0.000 0.753 110 Q CB 0.854 29.389 28.738 -0.339 0.000 1.478 110 Q HN -0.109 nan 8.270 nan 0.000 0.458 111 P HA 0.061 nan 4.420 nan 0.000 0.271 111 P C -1.087 176.318 177.300 0.176 0.000 1.216 111 P CA -0.179 62.968 63.100 0.079 0.000 0.771 111 P CB 0.628 32.354 31.700 0.043 0.000 0.864 112 K N 2.184 122.723 120.400 0.232 0.000 2.489 112 K HA 0.363 4.683 4.320 -0.000 0.000 0.278 112 K C -0.805 175.934 176.600 0.232 0.000 1.000 112 K CA -0.162 56.303 56.287 0.296 0.000 1.012 112 K CB -0.036 32.586 32.500 0.205 0.000 0.903 112 K HN 0.539 nan 8.250 nan 0.000 0.485 113 A N 3.385 126.366 122.820 0.269 0.000 2.402 113 A HA 0.591 4.910 4.320 -0.000 0.000 0.291 113 A C -0.819 176.783 177.584 0.029 0.000 1.051 113 A CA -0.662 51.463 52.037 0.146 0.000 0.716 113 A CB 1.440 20.521 19.000 0.134 0.000 1.223 113 A HN 0.885 nan 8.150 nan 0.000 0.425 114 A N 4.137 126.954 122.820 -0.004 0.000 2.407 114 A HA 0.706 5.026 4.320 -0.000 0.000 0.248 114 A C -2.154 175.371 177.584 -0.099 0.000 1.082 114 A CA -1.093 50.878 52.037 -0.109 0.000 0.785 114 A CB -0.321 18.670 19.000 -0.015 0.000 1.020 114 A HN 0.605 nan 8.150 nan 0.000 0.489 115 P HA 0.263 nan 4.420 nan 0.000 0.276 115 P C -0.660 176.630 177.300 -0.016 0.000 1.244 115 P CA -0.266 62.824 63.100 -0.018 0.000 0.801 115 P CB 1.046 32.637 31.700 -0.181 0.000 1.006 116 S N 0.325 116.043 115.700 0.029 0.000 2.480 116 S HA 0.403 4.873 4.470 -0.000 0.000 0.286 116 S C -0.080 174.507 174.600 -0.022 0.000 1.180 116 S CA -0.623 57.576 58.200 -0.003 0.000 1.075 116 S CB 0.841 64.048 63.200 0.012 0.000 0.996 116 S HN 0.213 nan 8.310 nan 0.000 0.487 117 V N 3.416 123.293 119.914 -0.061 0.000 2.350 117 V HA 0.400 4.520 4.120 -0.000 0.000 0.285 117 V C 0.024 176.050 176.094 -0.114 0.000 1.014 117 V CA -0.553 61.691 62.300 -0.094 0.000 0.831 117 V CB 1.427 33.172 31.823 -0.129 0.000 1.000 117 V HN 0.883 nan 8.190 nan 0.000 0.433 118 T N 6.541 121.021 114.554 -0.124 0.000 2.794 118 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 118 T C -0.534 174.006 174.700 -0.268 0.000 0.987 118 T CA -0.248 61.718 62.100 -0.222 0.000 0.993 118 T CB 1.147 69.884 68.868 -0.218 0.000 0.939 118 T HN 0.419 nan 8.240 nan 0.000 0.449 119 L N 4.414 125.431 121.223 -0.344 0.000 2.343 119 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 119 L C -1.508 175.187 176.870 -0.292 0.000 0.996 119 L CA -0.793 53.916 54.840 -0.217 0.000 0.831 119 L CB 0.665 42.663 42.059 -0.103 0.000 1.232 119 L HN 0.585 nan 8.230 nan 0.000 0.413 120 F N 5.996 125.961 119.950 0.025 0.000 2.436 120 F HA 0.540 5.067 4.527 -0.000 0.000 0.340 120 F C -1.738 174.045 175.800 -0.027 0.000 1.113 120 F CA -1.950 56.056 58.000 0.010 0.000 1.022 120 F CB 1.170 40.167 39.000 -0.005 0.000 1.128 120 F HN 0.359 nan 8.300 nan 0.000 0.466 121 P HA 0.249 nan 4.420 nan 0.000 0.279 121 P C -2.750 174.415 177.300 -0.225 0.000 1.282 121 P CA -1.691 61.339 63.100 -0.117 0.000 0.788 121 P CB 0.037 31.781 31.700 0.072 0.000 1.139 122 P HA 0.052 nan 4.420 nan 0.000 0.271 122 P C 0.221 177.415 177.300 -0.177 0.000 1.216 122 P CA 0.201 63.062 63.100 -0.399 0.000 0.776 122 P CB 0.069 31.383 31.700 -0.643 0.000 0.881 123 S N 0.738 116.373 115.700 -0.107 0.000 2.593 123 S HA 0.076 4.546 4.470 -0.000 0.000 0.269 123 S C 1.439 176.027 174.600 -0.021 0.000 1.334 123 S CA 0.254 58.427 58.200 -0.045 0.000 1.015 123 S CB 0.341 63.510 63.200 -0.051 0.000 0.912 123 S HN 0.490 nan 8.310 nan 0.000 0.541 124 S N 0.205 115.913 115.700 0.014 0.000 2.428 124 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 124 S C 1.594 176.202 174.600 0.013 0.000 1.014 124 S CA 0.858 59.078 58.200 0.032 0.000 0.957 124 S CB -0.708 62.522 63.200 0.050 0.000 0.784 124 S HN 0.883 nan 8.310 nan 0.000 0.499 125 E N 1.440 121.639 120.200 -0.002 0.000 2.051 125 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 125 E C 2.159 178.749 176.600 -0.017 0.000 0.991 125 E CA 1.273 57.668 56.400 -0.009 0.000 0.799 125 E CB -0.293 29.398 29.700 -0.015 0.000 0.748 125 E HN 0.773 nan 8.360 nan 0.000 0.449 126 E N 0.277 120.457 120.200 -0.033 0.000 2.110 126 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 126 E C 2.255 178.835 176.600 -0.034 0.000 0.988 126 E CA 0.710 57.084 56.400 -0.044 0.000 0.804 126 E CB -0.019 29.639 29.700 -0.070 0.000 0.745 126 E HN 0.345 nan 8.360 nan 0.000 0.458 127 L N 0.387 121.597 121.223 -0.021 0.000 2.083 127 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 127 L C 2.590 179.471 176.870 0.019 0.000 1.083 127 L CA 1.180 56.025 54.840 0.009 0.000 0.752 127 L CB -0.242 41.849 42.059 0.053 0.000 0.899 127 L HN 0.207 nan 8.230 nan 0.000 0.433 128 Q N -0.679 119.129 119.800 0.014 0.000 2.436 128 Q HA -0.034 4.306 4.340 -0.000 0.000 0.209 128 Q C 1.674 177.677 176.000 0.005 0.000 0.965 128 Q CA 0.844 56.655 55.803 0.014 0.000 0.910 128 Q CB 0.112 28.858 28.738 0.013 0.000 0.980 128 Q HN 0.495 nan 8.270 nan 0.000 0.491 129 A N 0.341 123.159 122.820 -0.004 0.000 2.415 129 A HA 0.064 4.384 4.320 -0.000 0.000 0.248 129 A C 0.195 177.773 177.584 -0.009 0.000 1.299 129 A CA -0.210 51.822 52.037 -0.009 0.000 0.899 129 A CB 0.042 19.031 19.000 -0.017 0.000 0.997 129 A HN 0.413 nan 8.150 nan 0.000 0.506 130 N N -1.197 117.502 118.700 -0.001 0.000 2.747 130 N HA -0.149 4.590 4.740 -0.000 0.000 0.249 130 N C -0.445 175.060 175.510 -0.008 0.000 1.107 130 N CA 1.391 54.442 53.050 0.002 0.000 0.707 130 N CB -0.505 37.984 38.487 0.003 0.000 1.054 130 N HN 0.533 nan 8.380 nan 0.000 0.555 131 K N -0.143 120.244 120.400 -0.023 0.000 2.433 131 K HA 0.870 5.189 4.320 -0.000 0.000 0.252 131 K C -1.063 175.496 176.600 -0.068 0.000 1.015 131 K CA -0.244 56.017 56.287 -0.043 0.000 0.860 131 K CB 2.009 34.479 32.500 -0.051 0.000 1.359 131 K HN 0.166 nan 8.250 nan 0.000 0.452 132 A N 0.746 123.503 122.820 -0.104 0.000 2.480 132 A HA 0.557 4.877 4.320 -0.000 0.000 0.289 132 A C -1.440 176.010 177.584 -0.222 0.000 1.044 132 A CA -0.661 51.264 52.037 -0.187 0.000 0.761 132 A CB 1.107 19.986 19.000 -0.203 0.000 1.289 132 A HN 0.463 nan 8.150 nan 0.000 0.401 133 T N 2.584 116.999 114.554 -0.232 0.000 2.824 133 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 133 T C -0.748 173.816 174.700 -0.227 0.000 0.993 133 T CA -0.418 61.569 62.100 -0.189 0.000 0.967 133 T CB 1.101 69.933 68.868 -0.061 0.000 0.960 133 T HN 0.383 nan 8.240 nan 0.000 0.441 134 L N 3.177 124.244 121.223 -0.260 0.000 2.289 134 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 134 L C -0.287 176.608 176.870 0.041 0.000 1.049 134 L CA -0.483 54.264 54.840 -0.154 0.000 0.804 134 L CB 1.544 43.479 42.059 -0.206 0.000 1.195 134 L HN 0.455 nan 8.230 nan 0.000 0.428 135 V N 2.618 122.606 119.914 0.124 0.000 2.347 135 V HA 0.271 4.391 4.120 -0.000 0.000 0.280 135 V C -0.275 175.894 176.094 0.124 0.000 1.021 135 V CA -0.593 61.741 62.300 0.057 0.000 0.847 135 V CB 1.453 33.331 31.823 0.092 0.000 0.990 135 V HN 0.862 nan 8.190 nan 0.000 0.444 136 c N 7.836 126.469 118.600 0.056 0.000 2.239 136 c HA 0.606 5.176 4.570 -0.000 0.000 0.323 136 c C -0.077 173.962 174.090 -0.086 0.000 1.205 136 c CA -0.662 55.648 56.329 -0.032 0.000 1.584 136 c CB -1.017 41.392 42.510 -0.168 0.000 2.201 136 c HN 0.832 nan 8.230 nan 0.000 0.475 137 L N 7.842 129.039 121.223 -0.043 0.000 2.257 137 L HA 0.553 4.893 4.340 -0.000 0.000 0.290 137 L C -0.156 176.715 176.870 0.001 0.000 1.044 137 L CA -0.128 54.711 54.840 -0.002 0.000 0.810 137 L CB 0.760 42.861 42.059 0.071 0.000 1.193 137 L HN 0.532 nan 8.230 nan 0.000 0.425 138 I N 2.910 123.504 120.570 0.040 0.000 2.404 138 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 138 I C 0.019 176.287 176.117 0.252 0.000 0.992 138 I CA -0.141 61.202 61.300 0.072 0.000 1.149 138 I CB 1.922 39.909 38.000 -0.021 0.000 1.315 138 I HN 0.666 nan 8.210 nan 0.000 0.446 139 S N 2.146 118.013 115.700 0.278 0.000 2.625 139 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 139 S C -0.657 174.082 174.600 0.232 0.000 1.161 139 S CA -0.848 57.506 58.200 0.257 0.000 0.820 139 S CB 1.895 65.165 63.200 0.115 0.000 1.137 139 S HN 0.698 nan 8.310 nan 0.000 0.470 140 D N 0.014 120.453 120.400 0.065 0.000 2.837 140 D HA -0.128 4.512 4.640 -0.000 0.000 0.230 140 D C -0.318 176.029 176.300 0.079 0.000 1.152 140 D CA 1.567 55.583 54.000 0.027 0.000 0.736 140 D CB -1.696 39.127 40.800 0.039 0.000 1.084 140 D HN 0.578 nan 8.370 nan 0.000 0.429 141 F N -0.969 119.006 119.950 0.042 0.000 2.440 141 F HA 0.738 5.265 4.527 -0.000 0.000 0.328 141 F C -0.412 175.521 175.800 0.222 0.000 1.070 141 F CA -1.362 56.618 58.000 -0.032 0.000 1.011 141 F CB 1.281 40.126 39.000 -0.260 0.000 1.226 141 F HN -0.077 nan 8.300 nan 0.000 0.491 142 Y N 2.035 122.477 120.300 0.238 0.000 2.409 142 Y HA 0.410 4.959 4.550 -0.000 0.000 0.321 142 Y C -3.003 173.144 175.900 0.412 0.000 1.209 142 Y CA -2.280 56.001 58.100 0.302 0.000 1.086 142 Y CB 2.051 40.627 38.460 0.192 0.000 1.320 142 Y HN 0.527 nan 8.280 nan 0.000 0.440 143 P HA 0.144 nan 4.420 nan 0.000 0.271 143 P C 0.085 177.279 177.300 -0.176 0.000 1.233 143 P CA 0.120 62.733 63.100 -0.812 0.000 0.789 143 P CB 0.756 32.049 31.700 -0.678 0.000 0.951 144 G N 0.107 108.533 108.800 -0.623 0.000 3.102 144 G HA2 0.416 4.376 3.960 -0.000 0.000 0.264 144 G HA3 0.416 4.376 3.960 -0.000 0.000 0.264 144 G C -0.109 174.680 174.900 -0.185 0.000 0.788 144 G CA -0.013 44.612 45.100 -0.790 0.000 2.029 144 G HN 0.681 nan 8.290 nan 0.000 0.608 145 A N 0.673 123.565 122.820 0.120 0.000 2.442 145 A HA 0.686 5.006 4.320 -0.000 0.000 0.284 145 A C -0.594 176.992 177.584 0.002 0.000 1.058 145 A CA -0.460 51.593 52.037 0.026 0.000 0.738 145 A CB 1.435 20.383 19.000 -0.087 0.000 1.242 145 A HN 1.370 nan 8.150 nan 0.000 0.421 146 V N -0.508 119.360 119.914 -0.077 0.000 2.962 146 V HA 0.924 5.044 4.120 -0.000 0.000 0.313 146 V C -0.363 175.667 176.094 -0.107 0.000 1.099 146 V CA -0.529 61.670 62.300 -0.167 0.000 0.971 146 V CB 1.660 33.247 31.823 -0.393 0.000 1.028 146 V HN 0.709 nan 8.190 nan 0.000 0.430 147 T N 2.806 117.301 114.554 -0.099 0.000 2.797 147 T HA 0.688 5.038 4.350 -0.000 0.000 0.279 147 T C -0.610 174.039 174.700 -0.085 0.000 0.991 147 T CA -0.290 61.771 62.100 -0.065 0.000 0.979 147 T CB 1.478 70.317 68.868 -0.048 0.000 0.943 147 T HN 0.747 nan 8.240 nan 0.000 0.444 148 V N 2.857 122.734 119.914 -0.062 0.000 2.448 148 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 148 V C -0.140 175.911 176.094 -0.072 0.000 1.025 148 V CA -0.790 61.443 62.300 -0.112 0.000 0.859 148 V CB 1.465 33.230 31.823 -0.097 0.000 0.988 148 V HN 1.048 nan 8.190 nan 0.000 0.431 149 A N 4.580 127.314 122.820 -0.144 0.000 2.356 149 A HA 0.841 5.161 4.320 -0.000 0.000 0.310 149 A C -1.555 175.965 177.584 -0.105 0.000 1.075 149 A CA -0.528 51.482 52.037 -0.045 0.000 0.746 149 A CB 0.923 19.911 19.000 -0.020 0.000 1.221 149 A HN 0.782 nan 8.150 nan 0.000 0.443 150 W N 1.741 123.059 121.300 0.030 0.000 2.570 150 W HA 0.633 5.292 4.660 -0.000 0.000 0.337 150 W C 0.049 176.595 176.519 0.046 0.000 1.067 150 W CA -0.313 57.066 57.345 0.058 0.000 1.229 150 W CB 1.742 31.256 29.460 0.091 0.000 1.355 150 W HN 0.387 nan 8.180 nan 0.000 0.555 151 K N 1.965 122.549 120.400 0.307 0.000 2.427 151 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 151 K C -1.062 175.521 176.600 -0.028 0.000 0.931 151 K CA -0.964 55.387 56.287 0.106 0.000 0.793 151 K CB 2.068 34.587 32.500 0.031 0.000 1.211 151 K HN 0.504 nan 8.250 nan 0.000 0.426 152 A N 2.208 124.833 122.820 -0.325 0.000 2.249 152 A HA 0.412 4.732 4.320 -0.000 0.000 0.314 152 A C -0.248 177.016 177.584 -0.534 0.000 1.290 152 A CA -0.158 51.291 52.037 -0.980 0.000 0.893 152 A CB 0.114 18.171 19.000 -1.573 0.000 1.165 152 A HN 0.826 nan 8.150 nan 0.000 0.530 153 D N 1.773 121.943 120.400 -0.383 0.000 2.882 153 D HA -0.245 4.395 4.640 -0.000 0.000 0.229 153 D C 0.826 177.067 176.300 -0.099 0.000 1.167 153 D CA 2.586 56.494 54.000 -0.153 0.000 0.759 153 D CB -1.315 39.449 40.800 -0.060 0.000 1.088 153 D HN 1.749 nan 8.370 nan 0.000 0.425 154 S N -3.761 111.881 115.700 -0.096 0.000 3.361 154 S HA -0.255 4.215 4.470 -0.000 0.000 0.288 154 S C 0.177 174.751 174.600 -0.043 0.000 1.269 154 S CA 1.118 59.287 58.200 -0.051 0.000 0.976 154 S CB -1.732 61.448 63.200 -0.032 0.000 1.162 154 S HN 0.388 nan 8.310 nan 0.000 0.643 155 S N 3.385 119.044 115.700 -0.068 0.000 2.489 155 S HA 0.714 5.183 4.470 -0.000 0.000 0.291 155 S C -2.393 172.195 174.600 -0.020 0.000 1.151 155 S CA -1.142 57.035 58.200 -0.038 0.000 1.082 155 S CB 1.455 64.634 63.200 -0.036 0.000 1.019 155 S HN 0.410 nan 8.310 nan 0.000 0.492 156 P HA 0.200 nan 4.420 nan 0.000 0.271 156 P C -1.140 176.199 177.300 0.065 0.000 1.218 156 P CA -0.413 62.716 63.100 0.049 0.000 0.780 156 P CB 0.370 32.098 31.700 0.047 0.000 0.901 157 V N 3.728 123.713 119.914 0.118 0.000 2.334 157 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 157 V C 1.200 177.359 176.094 0.107 0.000 1.016 157 V CA -0.221 62.150 62.300 0.119 0.000 0.832 157 V CB 1.144 33.072 31.823 0.173 0.000 0.999 157 V HN 0.420 nan 8.190 nan 0.000 0.439 158 K N 3.708 124.153 120.400 0.074 0.000 2.067 158 K HA 0.336 4.656 4.320 -0.000 0.000 0.203 158 K C 1.009 177.636 176.600 0.045 0.000 1.048 158 K CA 1.122 57.448 56.287 0.064 0.000 0.954 158 K CB 0.007 32.538 32.500 0.052 0.000 0.737 158 K HN 0.802 nan 8.250 nan 0.000 0.444 159 A N -0.788 122.049 122.820 0.030 0.000 2.327 159 A HA 0.528 4.847 4.320 -0.000 0.000 0.283 159 A C 0.797 178.363 177.584 -0.029 0.000 1.127 159 A CA 0.037 52.079 52.037 0.009 0.000 0.810 159 A CB 0.088 19.098 19.000 0.017 0.000 1.066 159 A HN 0.573 nan 8.150 nan 0.000 0.492 160 G N 0.002 108.778 108.800 -0.039 0.000 2.143 160 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.249 160 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.249 160 G C 0.409 175.232 174.900 -0.128 0.000 0.981 160 G CA 0.620 45.672 45.100 -0.080 0.000 0.665 160 G HN 2.292 nan 8.290 nan 0.000 0.528 161 V N -1.669 118.191 119.914 -0.089 0.000 2.617 161 V HA 0.930 5.049 4.120 -0.000 0.000 0.298 161 V C -0.318 175.800 176.094 0.040 0.000 1.048 161 V CA -0.537 61.720 62.300 -0.072 0.000 0.964 161 V CB 2.013 33.836 31.823 0.001 0.000 1.004 161 V HN 0.374 nan 8.190 nan 0.000 0.466 162 E N 2.475 122.739 120.200 0.108 0.000 2.317 162 E HA 0.589 4.938 4.350 -0.000 0.000 0.270 162 E C -0.999 175.735 176.600 0.224 0.000 0.899 162 E CA -0.155 56.325 56.400 0.133 0.000 0.814 162 E CB 1.986 31.743 29.700 0.096 0.000 1.296 162 E HN 0.988 nan 8.360 nan 0.000 0.404 163 T N 2.213 116.879 114.554 0.187 0.000 2.887 163 T HA 0.583 4.933 4.350 -0.000 0.000 0.288 163 T C -0.365 174.433 174.700 0.164 0.000 1.021 163 T CA -0.844 61.373 62.100 0.195 0.000 1.000 163 T CB 1.424 70.392 68.868 0.166 0.000 1.034 163 T HN 0.509 nan 8.240 nan 0.000 0.467 164 T N -0.468 114.189 114.554 0.172 0.000 2.918 164 T HA 0.566 4.915 4.350 -0.000 0.000 0.283 164 T C 0.776 175.560 174.700 0.140 0.000 1.001 164 T CA -0.818 61.374 62.100 0.153 0.000 1.041 164 T CB 0.749 69.720 68.868 0.171 0.000 1.028 164 T HN 0.723 nan 8.240 nan 0.000 0.511 165 T N 0.203 114.833 114.554 0.127 0.000 2.813 165 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 165 T C -2.563 172.243 174.700 0.178 0.000 1.036 165 T CA -1.271 60.907 62.100 0.131 0.000 1.044 165 T CB -0.357 68.576 68.868 0.109 0.000 0.993 165 T HN 0.482 nan 8.240 nan 0.000 0.535 166 P HA 0.373 nan 4.420 nan 0.000 0.276 166 P C -0.925 176.559 177.300 0.307 0.000 1.244 166 P CA -0.553 62.740 63.100 0.321 0.000 0.801 166 P CB 0.794 32.706 31.700 0.354 0.000 1.006 167 S N -0.014 115.853 115.700 0.278 0.000 2.547 167 S HA 0.420 4.890 4.470 -0.000 0.000 0.281 167 S C -0.642 173.902 174.600 -0.094 0.000 1.118 167 S CA -1.147 57.145 58.200 0.154 0.000 0.947 167 S CB 1.179 64.429 63.200 0.082 0.000 1.053 167 S HN 0.169 nan 8.310 nan 0.000 0.482 168 K N 2.262 122.466 120.400 -0.327 0.000 2.466 168 K HA -0.002 4.318 4.320 -0.000 0.000 0.278 168 K C 0.492 176.901 176.600 -0.318 0.000 1.048 168 K CA 0.453 56.376 56.287 -0.607 0.000 1.088 168 K CB 0.222 32.464 32.500 -0.430 0.000 0.884 168 K HN 0.641 nan 8.250 nan 0.000 0.478 169 Q N 0.540 120.148 119.800 -0.320 0.000 2.316 169 Q HA 0.044 4.384 4.340 -0.000 0.000 0.215 169 Q C 1.407 177.314 176.000 -0.155 0.000 1.020 169 Q CA -0.272 55.424 55.803 -0.179 0.000 0.970 169 Q CB 0.635 29.284 28.738 -0.149 0.000 1.187 169 Q HN 0.674 nan 8.270 nan 0.000 0.546 170 S N 0.248 115.887 115.700 -0.101 0.000 2.419 170 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 170 S C 0.999 175.545 174.600 -0.090 0.000 1.019 170 S CA 1.718 59.868 58.200 -0.082 0.000 0.982 170 S CB -0.595 62.572 63.200 -0.055 0.000 0.789 170 S HN 0.737 nan 8.310 nan 0.000 0.490 171 N N 0.858 119.497 118.700 -0.101 0.000 2.270 171 N HA 0.220 4.960 4.740 -0.000 0.000 0.198 171 N C -0.015 175.417 175.510 -0.130 0.000 1.117 171 N CA 0.194 53.185 53.050 -0.098 0.000 0.845 171 N CB -0.460 37.980 38.487 -0.078 0.000 0.980 171 N HN 0.420 nan 8.380 nan 0.000 0.486 172 N N -2.131 116.463 118.700 -0.176 0.000 2.948 172 N HA -0.186 4.554 4.740 -0.000 0.000 0.239 172 N C -0.911 174.461 175.510 -0.231 0.000 0.954 172 N CA 0.972 53.891 53.050 -0.219 0.000 0.941 172 N CB -0.927 37.459 38.487 -0.167 0.000 1.101 172 N HN 0.381 nan 8.380 nan 0.000 0.579 173 K N -0.468 119.812 120.400 -0.200 0.000 2.148 173 K HA 0.532 4.852 4.320 -0.000 0.000 0.239 173 K C -0.565 175.836 176.600 -0.332 0.000 1.018 173 K CA -0.356 55.862 56.287 -0.115 0.000 0.923 173 K CB 0.543 33.005 32.500 -0.064 0.000 1.117 173 K HN -0.003 nan 8.250 nan 0.000 0.477 174 Y N -0.379 119.617 120.300 -0.507 0.000 2.487 174 Y HA 0.575 5.124 4.550 -0.000 0.000 0.337 174 Y C -0.105 175.245 175.900 -0.917 0.000 1.076 174 Y CA -0.812 56.845 58.100 -0.738 0.000 1.115 174 Y CB 2.071 39.983 38.460 -0.914 0.000 1.235 174 Y HN 0.582 nan 8.280 nan 0.000 0.468 175 A N 1.180 123.869 122.820 -0.218 0.000 2.384 175 A HA 1.001 5.321 4.320 -0.000 0.000 0.312 175 A C -1.309 176.475 177.584 0.333 0.000 1.113 175 A CA -0.242 51.860 52.037 0.108 0.000 0.779 175 A CB 1.325 20.367 19.000 0.070 0.000 1.307 175 A HN 1.065 nan 8.150 nan 0.000 0.436 176 A N 0.186 123.235 122.820 0.382 0.000 2.605 176 A HA 0.780 5.100 4.320 -0.000 0.000 0.294 176 A C -0.479 177.202 177.584 0.161 0.000 1.062 176 A CA 0.179 52.382 52.037 0.277 0.000 0.682 176 A CB 0.851 20.041 19.000 0.317 0.000 1.278 176 A HN 2.205 nan 8.150 nan 0.000 0.410 177 S N -0.017 115.759 115.700 0.127 0.000 2.599 177 S HA 0.903 5.372 4.470 -0.000 0.000 0.294 177 S C -0.461 174.168 174.600 0.050 0.000 1.094 177 S CA -0.496 57.719 58.200 0.027 0.000 0.931 177 S CB 1.840 65.034 63.200 -0.010 0.000 1.093 177 S HN 1.776 nan 8.310 nan 0.000 0.488 178 S N 0.642 116.316 115.700 -0.043 0.000 2.619 178 S HA 0.642 5.112 4.470 -0.000 0.000 0.280 178 S C -2.040 172.644 174.600 0.139 0.000 1.150 178 S CA -0.600 57.706 58.200 0.177 0.000 0.978 178 S CB 0.474 63.846 63.200 0.287 0.000 1.041 178 S HN 0.629 nan 8.310 nan 0.000 0.485 179 Y N 3.282 123.711 120.300 0.215 0.000 2.341 179 Y HA 0.615 5.164 4.550 -0.000 0.000 0.338 179 Y C -0.278 175.487 175.900 -0.224 0.000 0.965 179 Y CA -0.999 57.127 58.100 0.044 0.000 1.108 179 Y CB 1.517 39.975 38.460 -0.004 0.000 1.180 179 Y HN 0.510 nan 8.280 nan 0.000 0.458 180 L N 3.070 124.014 121.223 -0.465 0.000 2.280 180 L HA 0.523 4.863 4.340 -0.000 0.000 0.287 180 L C -0.398 176.216 176.870 -0.426 0.000 1.023 180 L CA -0.066 54.327 54.840 -0.745 0.000 0.819 180 L CB 0.998 42.127 42.059 -1.550 0.000 1.212 180 L HN 0.512 nan 8.230 nan 0.000 0.420 181 S N 5.765 121.302 115.700 -0.272 0.000 2.513 181 S HA 0.721 5.191 4.470 -0.000 0.000 0.276 181 S C -0.370 174.122 174.600 -0.179 0.000 1.254 181 S CA -0.395 57.690 58.200 -0.193 0.000 1.053 181 S CB 0.480 63.607 63.200 -0.122 0.000 0.958 181 S HN 0.544 nan 8.310 nan 0.000 0.491 182 L N 1.561 122.686 121.223 -0.162 0.000 2.350 182 L HA 0.480 4.819 4.340 -0.000 0.000 0.260 182 L C 0.359 177.209 176.870 -0.033 0.000 1.015 182 L CA -0.912 53.870 54.840 -0.096 0.000 0.821 182 L CB 2.124 44.099 42.059 -0.140 0.000 1.370 182 L HN 0.420 nan 8.230 nan 0.000 0.416 183 T N 1.889 116.460 114.554 0.029 0.000 2.930 183 T HA 0.079 4.429 4.350 -0.000 0.000 0.306 183 T C -1.695 173.065 174.700 0.100 0.000 1.045 183 T CA -0.813 61.319 62.100 0.052 0.000 1.134 183 T CB 1.332 70.239 68.868 0.065 0.000 0.961 183 T HN 0.383 nan 8.240 nan 0.000 0.545 184 P HA -0.142 nan 4.420 nan 0.000 0.215 184 P C 1.472 178.887 177.300 0.193 0.000 1.153 184 P CA 1.052 64.245 63.100 0.155 0.000 0.853 184 P CB 0.069 31.832 31.700 0.104 0.000 0.788 185 E N 0.090 120.363 120.200 0.120 0.000 2.204 185 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 185 E C 1.875 178.539 176.600 0.106 0.000 0.990 185 E CA 0.992 57.446 56.400 0.090 0.000 0.821 185 E CB -0.742 28.987 29.700 0.050 0.000 0.750 185 E HN 0.306 nan 8.360 nan 0.000 0.477 186 Q N 0.156 120.054 119.800 0.163 0.000 2.079 186 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 186 Q C 1.919 178.169 176.000 0.418 0.000 0.974 186 Q CA 1.563 57.515 55.803 0.248 0.000 0.840 186 Q CB -0.386 28.519 28.738 0.278 0.000 0.898 186 Q HN 0.541 nan 8.270 nan 0.000 0.430 187 W N 2.225 123.616 121.300 0.152 0.000 2.317 187 W HA -0.249 4.411 4.660 -0.000 0.000 0.318 187 W C 1.215 177.864 176.519 0.216 0.000 1.227 187 W CA 1.235 58.673 57.345 0.155 0.000 1.269 187 W CB 0.067 29.538 29.460 0.017 0.000 1.155 187 W HN 0.024 nan 8.180 nan 0.000 0.484 188 K N 0.451 120.835 120.400 -0.026 0.000 2.365 188 K HA -0.095 4.224 4.320 -0.000 0.000 0.199 188 K C 1.947 178.456 176.600 -0.152 0.000 1.045 188 K CA 1.479 57.636 56.287 -0.217 0.000 0.962 188 K CB -0.808 31.645 32.500 -0.079 0.000 0.759 188 K HN 0.254 nan 8.250 nan 0.000 0.469 189 S N 0.131 115.778 115.700 -0.087 0.000 2.528 189 S HA -0.006 4.463 4.470 -0.000 0.000 0.219 189 S C 0.729 175.139 174.600 -0.317 0.000 0.985 189 S CA -0.278 57.810 58.200 -0.186 0.000 0.914 189 S CB -0.244 62.832 63.200 -0.208 0.000 0.776 189 S HN 0.218 nan 8.310 nan 0.000 0.526 190 H N 0.421 119.464 119.070 -0.046 0.000 2.595 190 H HA 0.452 5.008 4.556 -0.000 0.000 0.346 190 H C 0.744 175.980 175.328 -0.154 0.000 1.181 190 H CA -0.739 55.243 56.048 -0.110 0.000 1.242 190 H CB 1.208 30.843 29.762 -0.213 0.000 1.652 190 H HN 0.089 nan 8.280 nan 0.000 0.548 191 R N 0.226 120.722 120.500 -0.007 0.000 2.200 191 R HA 0.014 4.354 4.340 -0.000 0.000 0.208 191 R C -0.231 176.031 176.300 -0.064 0.000 1.033 191 R CA 0.589 56.654 56.100 -0.058 0.000 1.000 191 R CB 0.408 30.685 30.300 -0.038 0.000 0.906 191 R HN 0.703 nan 8.270 nan 0.000 0.462 192 S N -2.537 113.138 115.700 -0.042 0.000 2.622 192 S HA 0.305 4.775 4.470 -0.000 0.000 0.275 192 S C -1.491 173.137 174.600 0.048 0.000 1.112 192 S CA -1.036 57.189 58.200 0.042 0.000 0.837 192 S CB 0.862 64.088 63.200 0.044 0.000 1.082 192 S HN 0.075 nan 8.310 nan 0.000 0.456 193 Y N 0.082 120.503 120.300 0.202 0.000 2.598 193 Y HA 0.807 5.357 4.550 -0.000 0.000 0.340 193 Y C 0.295 176.327 175.900 0.221 0.000 1.038 193 Y CA -0.483 57.765 58.100 0.247 0.000 1.100 193 Y CB 2.763 41.470 38.460 0.411 0.000 1.281 193 Y HN 0.873 nan 8.280 nan 0.000 0.488 194 S N 0.692 116.614 115.700 0.370 0.000 2.548 194 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 194 S C -1.755 172.842 174.600 -0.005 0.000 1.129 194 S CA -0.636 57.655 58.200 0.152 0.000 0.931 194 S CB 1.480 64.711 63.200 0.053 0.000 1.068 194 S HN 0.714 nan 8.310 nan 0.000 0.480 195 c N 3.969 122.407 118.600 -0.270 0.000 2.264 195 c HA 0.579 5.149 4.570 -0.000 0.000 0.324 195 c C -0.538 173.294 174.090 -0.429 0.000 1.267 195 c CA -0.242 55.660 56.329 -0.712 0.000 1.618 195 c CB -0.531 41.466 42.510 -0.856 0.000 2.278 195 c HN 0.865 nan 8.230 nan 0.000 0.499 196 Q N 4.728 124.285 119.800 -0.405 0.000 2.381 196 Q HA 0.468 4.808 4.340 -0.000 0.000 0.263 196 Q C -0.982 174.877 176.000 -0.235 0.000 1.030 196 Q CA -0.383 55.276 55.803 -0.240 0.000 0.772 196 Q CB 2.025 30.673 28.738 -0.151 0.000 1.232 196 Q HN 0.651 nan 8.270 nan 0.000 0.476 197 V N 2.716 122.504 119.914 -0.211 0.000 2.350 197 V HA 0.316 4.436 4.120 -0.000 0.000 0.276 197 V C 0.107 176.119 176.094 -0.136 0.000 1.028 197 V CA -0.377 61.805 62.300 -0.198 0.000 0.860 197 V CB 1.482 33.167 31.823 -0.231 0.000 0.990 197 V HN 0.684 nan 8.190 nan 0.000 0.453 198 T N 5.042 119.529 114.554 -0.112 0.000 2.795 198 T HA 0.436 4.786 4.350 -0.000 0.000 0.282 198 T C -0.586 174.092 174.700 -0.037 0.000 0.980 198 T CA -0.205 61.856 62.100 -0.066 0.000 1.012 198 T CB 0.394 69.225 68.868 -0.063 0.000 0.936 198 T HN 0.759 nan 8.240 nan 0.000 0.457 199 H N 2.737 121.733 119.070 -0.123 0.000 2.856 199 H HA 0.162 4.718 4.556 -0.000 0.000 0.355 199 H C -0.537 174.751 175.328 -0.067 0.000 1.079 199 H CA -0.392 55.586 56.048 -0.117 0.000 1.240 199 H CB 1.141 30.820 29.762 -0.139 0.000 1.701 199 H HN 0.597 nan 8.280 nan 0.000 0.527 200 E N 3.296 123.179 120.200 -0.529 0.000 2.228 200 E HA -0.190 4.160 4.350 -0.000 0.000 0.213 200 E C 0.880 177.404 176.600 -0.126 0.000 1.282 200 E CA 1.184 57.386 56.400 -0.330 0.000 0.707 200 E CB -1.783 27.735 29.700 -0.304 0.000 1.150 200 E HN 1.078 nan 8.360 nan 0.000 0.362 201 G N -0.378 108.360 108.800 -0.103 0.000 2.203 201 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.263 201 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.263 201 G C 0.149 175.030 174.900 -0.031 0.000 1.012 201 G CA 0.942 46.008 45.100 -0.057 0.000 0.749 201 G HN 0.685 nan 8.290 nan 0.000 0.512 202 S N -1.047 114.643 115.700 -0.017 0.000 2.575 202 S HA 0.733 5.203 4.470 -0.000 0.000 0.278 202 S C -0.240 174.360 174.600 0.000 0.000 1.139 202 S CA 0.185 58.387 58.200 0.003 0.000 0.954 202 S CB 1.792 65.011 63.200 0.031 0.000 1.054 202 S HN 0.434 nan 8.310 nan 0.000 0.483 203 T N 3.019 117.563 114.554 -0.017 0.000 2.797 203 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 203 T C -0.884 173.789 174.700 -0.044 0.000 0.991 203 T CA -0.430 61.647 62.100 -0.037 0.000 0.979 203 T CB 1.396 70.238 68.868 -0.044 0.000 0.943 203 T HN 0.593 nan 8.240 nan 0.000 0.444 204 V N 3.735 123.609 119.914 -0.066 0.000 2.540 204 V HA 0.772 4.892 4.120 -0.000 0.000 0.302 204 V C -0.918 175.116 176.094 -0.100 0.000 1.035 204 V CA -0.726 61.530 62.300 -0.073 0.000 0.873 204 V CB 1.646 33.426 31.823 -0.071 0.000 0.992 204 V HN 0.979 nan 8.190 nan 0.000 0.428 205 E N 6.084 126.231 120.200 -0.088 0.000 2.234 205 E HA 0.591 4.941 4.350 -0.000 0.000 0.266 205 E C -1.461 175.086 176.600 -0.089 0.000 0.877 205 E CA -0.925 55.415 56.400 -0.099 0.000 0.758 205 E CB 1.964 31.619 29.700 -0.075 0.000 1.170 205 E HN 0.631 nan 8.360 nan 0.000 0.415 206 K N 1.978 122.313 120.400 -0.109 0.000 2.385 206 K HA 0.497 4.817 4.320 -0.000 0.000 0.248 206 K C -1.016 175.556 176.600 -0.047 0.000 0.955 206 K CA -0.789 55.449 56.287 -0.082 0.000 0.816 206 K CB 2.118 34.552 32.500 -0.110 0.000 1.250 206 K HN 0.727 nan 8.250 nan 0.000 0.434 207 T N -1.244 113.309 114.554 -0.001 0.000 2.933 207 T HA 0.596 4.946 4.350 -0.000 0.000 0.305 207 T C -0.931 173.836 174.700 0.111 0.000 1.092 207 T CA -0.660 61.479 62.100 0.066 0.000 1.008 207 T CB 1.096 69.996 68.868 0.054 0.000 1.102 207 T HN 0.318 nan 8.240 nan 0.000 0.469 208 V N 0.997 121.040 119.914 0.216 0.000 2.960 208 V HA 1.070 5.190 4.120 -0.000 0.000 0.315 208 V C -0.087 176.213 176.094 0.343 0.000 1.087 208 V CA -0.941 61.528 62.300 0.282 0.000 0.982 208 V CB 1.142 33.179 31.823 0.357 0.000 1.039 208 V HN 1.438 nan 8.190 nan 0.000 0.437 209 A N 2.816 125.806 122.820 0.284 0.000 2.423 209 A HA 1.032 5.352 4.320 -0.000 0.000 0.304 209 A C -2.966 174.660 177.584 0.069 0.000 1.104 209 A CA -1.889 50.209 52.037 0.102 0.000 0.757 209 A CB 1.443 20.462 19.000 0.032 0.000 1.313 209 A HN 0.795 nan 8.150 nan 0.000 0.423 210 P HA 0.317 nan 4.420 nan 0.000 0.274 210 P C 0.679 177.962 177.300 -0.028 0.000 1.231 210 P CA 0.466 63.362 63.100 -0.339 0.000 0.790 210 P CB 0.454 31.697 31.700 -0.763 0.000 0.951 211 T N 0.000 114.614 114.554 0.099 0.000 3.816 211 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 211 T CA 0.000 62.150 62.100 0.084 0.000 1.349 211 T CB 0.000 68.906 68.868 0.064 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658