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 2zcy_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.983 174.900 0.138 0.000 0.946 4 G CA 0.000 45.145 45.100 0.075 0.000 0.502 5 S N 0.224 116.006 115.700 0.137 0.000 2.371 5 S HA -0.015 4.455 4.470 0.000 0.000 0.224 5 S C 2.134 176.842 174.600 0.179 0.000 1.029 5 S CA 1.313 59.643 58.200 0.217 0.000 0.978 5 S CB -0.307 62.968 63.200 0.125 0.000 0.833 5 S HN 0.516 nan 8.310 nan 0.000 0.466 6 R N 1.702 122.244 120.500 0.070 0.000 2.208 6 R HA -0.269 4.071 4.340 0.000 0.000 0.262 6 R C 2.369 178.645 176.300 -0.041 0.000 1.166 6 R CA 1.828 57.939 56.100 0.019 0.000 0.987 6 R CB -0.361 29.938 30.300 -0.002 0.000 0.887 6 R HN 0.348 nan 8.270 nan 0.000 0.459 7 R N -0.454 119.960 120.500 -0.143 0.000 2.117 7 R HA -0.190 4.150 4.340 0.000 0.000 0.243 7 R C 1.026 177.055 176.300 -0.451 0.000 1.143 7 R CA 2.031 57.901 56.100 -0.384 0.000 0.968 7 R CB -0.174 29.718 30.300 -0.680 0.000 0.863 7 R HN 0.403 nan 8.270 nan 0.000 0.444 8 Y N -0.546 119.750 120.300 -0.005 0.000 2.485 8 Y HA 0.211 4.761 4.550 0.000 0.000 0.260 8 Y C -0.113 175.783 175.900 -0.006 0.000 1.173 8 Y CA -0.817 57.279 58.100 -0.007 0.000 1.252 8 Y CB 0.094 38.550 38.460 -0.006 0.000 1.123 8 Y HN -0.049 nan 8.280 nan 0.000 0.524 9 D N 0.151 120.608 120.400 0.094 0.000 2.338 9 D HA 0.072 4.712 4.640 0.000 0.000 0.255 9 D C 0.839 177.158 176.300 0.032 0.000 1.237 9 D CA 0.304 54.341 54.000 0.062 0.000 0.883 9 D CB 1.274 42.100 40.800 0.043 0.000 1.087 9 D HN 0.078 nan 8.370 nan 0.000 0.485 10 S N 3.460 119.180 115.700 0.034 0.000 2.423 10 S HA -0.086 4.384 4.470 0.000 0.000 0.231 10 S C 0.497 175.103 174.600 0.010 0.000 1.014 10 S CA 0.164 58.374 58.200 0.017 0.000 0.965 10 S CB -0.203 63.011 63.200 0.024 0.000 0.785 10 S HN 0.689 nan 8.310 nan 0.000 0.495 11 R N 0.811 121.322 120.500 0.017 0.000 3.144 11 R HA -0.117 4.223 4.340 0.000 0.000 0.255 11 R C 0.827 177.140 176.300 0.023 0.000 0.949 11 R CA 0.674 56.785 56.100 0.018 0.000 0.649 11 R CB -2.685 27.627 30.300 0.020 0.000 1.229 11 R HN 0.637 nan 8.270 nan 0.000 0.440 12 T N -3.603 110.963 114.554 0.020 0.000 3.025 12 T HA -0.131 4.219 4.350 0.000 0.000 0.270 12 T C 1.089 175.789 174.700 0.000 0.000 1.126 12 T CA 1.312 63.425 62.100 0.022 0.000 1.105 12 T CB -0.131 68.749 68.868 0.020 0.000 0.884 12 T HN 0.594 nan 8.240 nan 0.000 0.522 13 T N -2.414 112.126 114.554 -0.022 0.000 2.942 13 T HA 0.632 4.982 4.350 0.000 0.000 0.289 13 T C -0.389 174.239 174.700 -0.119 0.000 1.044 13 T CA -0.757 61.293 62.100 -0.084 0.000 1.023 13 T CB 2.162 70.973 68.868 -0.095 0.000 1.123 13 T HN 0.263 nan 8.240 nan 0.000 0.512 14 Y N -1.107 119.081 120.300 -0.188 0.000 2.927 14 Y HA 0.107 4.657 4.550 0.000 0.000 0.464 14 Y C -1.036 174.755 175.900 -0.182 0.000 1.224 14 Y CA -0.354 57.667 58.100 -0.132 0.000 2.408 14 Y CB -1.066 37.352 38.460 -0.070 0.000 1.264 14 Y HN 0.854 nan 8.280 nan 0.000 0.636 15 F N -0.075 119.868 119.950 -0.011 0.000 2.631 15 F HA 0.571 5.098 4.527 0.000 0.000 0.308 15 F C -0.106 175.592 175.800 -0.169 0.000 1.097 15 F CA -0.528 57.402 58.000 -0.117 0.000 0.952 15 F CB 1.909 40.865 39.000 -0.074 0.000 1.307 15 F HN 0.299 nan 8.300 nan 0.000 0.450 16 S N 0.964 116.562 115.700 -0.171 0.000 2.693 16 S HA 0.500 4.970 4.470 0.000 0.000 0.276 16 S C -2.300 172.285 174.600 -0.025 0.000 1.192 16 S CA -1.197 56.837 58.200 -0.277 0.000 0.994 16 S CB 1.704 64.537 63.200 -0.611 0.000 1.012 16 S HN 0.367 nan 8.310 nan 0.000 0.550 17 P HA 0.009 nan 4.420 nan 0.000 0.225 17 P C 0.490 177.774 177.300 -0.026 0.000 1.148 17 P CA 0.949 64.061 63.100 0.020 0.000 0.779 17 P CB -0.002 31.726 31.700 0.046 0.000 0.780 18 E N -1.785 118.389 120.200 -0.043 0.000 2.442 18 E HA 0.177 4.527 4.350 0.000 0.000 0.195 18 E C 1.676 178.222 176.600 -0.089 0.000 1.030 18 E CA 0.769 57.135 56.400 -0.057 0.000 0.869 18 E CB -0.724 28.950 29.700 -0.044 0.000 0.857 18 E HN 0.143 nan 8.360 nan 0.000 0.505 19 G N 0.371 109.111 108.800 -0.101 0.000 2.225 19 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 19 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 19 G C 0.691 175.613 174.900 0.035 0.000 0.988 19 G CA 0.092 45.104 45.100 -0.147 0.000 0.625 19 G HN 0.613 nan 8.290 nan 0.000 0.527 20 A N 0.047 122.871 122.820 0.007 0.000 2.567 20 A HA 0.553 4.873 4.320 0.000 0.000 0.236 20 A C 1.634 179.225 177.584 0.012 0.000 1.088 20 A CA 0.812 52.855 52.037 0.011 0.000 0.776 20 A CB 0.183 19.192 19.000 0.016 0.000 1.033 20 A HN 1.263 nan 8.150 nan 0.000 0.513 21 V N 1.113 120.975 119.914 -0.088 0.000 4.245 21 V HA -0.153 3.967 4.120 0.000 0.000 0.242 21 V C 1.746 177.913 176.094 0.122 0.000 0.851 21 V CA 1.397 63.652 62.300 -0.076 0.000 0.871 21 V CB -1.321 30.308 31.823 -0.324 0.000 1.057 21 V HN 0.929 nan 8.190 nan 0.000 0.341 22 Y N 0.048 120.186 120.300 -0.269 0.000 2.012 22 Y HA -0.372 4.178 4.550 0.000 0.000 0.243 22 Y C 2.737 178.175 175.900 -0.769 0.000 1.237 22 Y CA 2.489 60.239 58.100 -0.584 0.000 1.057 22 Y CB -1.046 37.176 38.460 -0.396 0.000 0.866 22 Y HN 0.391 nan 8.280 nan 0.000 0.511 23 Q N -0.265 119.432 119.800 -0.171 0.000 2.096 23 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 23 Q C 2.564 178.533 176.000 -0.053 0.000 0.982 23 Q CA 1.710 57.476 55.803 -0.061 0.000 0.850 23 Q CB -0.987 27.762 28.738 0.019 0.000 0.901 23 Q HN 0.479 nan 8.270 nan 0.000 0.422 24 V N 1.776 121.645 119.914 -0.076 0.000 2.343 24 V HA -0.237 3.883 4.120 0.000 0.000 0.247 24 V C 2.302 178.377 176.094 -0.032 0.000 1.051 24 V CA 1.798 64.077 62.300 -0.035 0.000 1.036 24 V CB -0.482 31.318 31.823 -0.038 0.000 0.654 24 V HN 0.315 nan 8.190 nan 0.000 0.451 25 E N -0.278 119.859 120.200 -0.105 0.000 2.038 25 E HA -0.213 4.137 4.350 0.000 0.000 0.195 25 E C 2.212 178.869 176.600 0.094 0.000 1.000 25 E CA 1.640 58.008 56.400 -0.054 0.000 0.803 25 E CB -0.584 29.029 29.700 -0.144 0.000 0.750 25 E HN 0.679 nan 8.360 nan 0.000 0.448 26 Y N 0.855 121.194 120.300 0.065 0.000 2.224 26 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 26 Y C 2.474 178.397 175.900 0.038 0.000 1.146 26 Y CA 0.337 58.471 58.100 0.056 0.000 1.182 26 Y CB -1.374 37.122 38.460 0.060 0.000 0.983 26 Y HN 0.027 nan 8.280 nan 0.000 0.524 27 A N 0.283 123.205 122.820 0.171 0.000 1.877 27 A HA -0.147 4.173 4.320 0.000 0.000 0.216 27 A C 2.386 180.010 177.584 0.066 0.000 1.186 27 A CA 1.536 53.629 52.037 0.094 0.000 0.620 27 A CB -1.155 17.878 19.000 0.055 0.000 0.822 27 A HN 0.438 nan 8.150 nan 0.000 0.443 28 L N -0.800 120.457 121.223 0.057 0.000 2.042 28 L HA -0.232 4.108 4.340 0.000 0.000 0.210 28 L C 2.664 179.545 176.870 0.019 0.000 1.076 28 L CA 1.794 56.649 54.840 0.025 0.000 0.749 28 L CB -0.480 41.592 42.059 0.022 0.000 0.893 28 L HN 0.496 nan 8.230 nan 0.000 0.432 29 E N -0.234 120.009 120.200 0.071 0.000 2.130 29 E HA -0.249 4.101 4.350 0.000 0.000 0.196 29 E C 2.281 178.920 176.600 0.065 0.000 0.998 29 E CA 1.751 58.190 56.400 0.064 0.000 0.806 29 E CB -0.188 29.602 29.700 0.151 0.000 0.738 29 E HN 0.285 nan 8.360 nan 0.000 0.459 30 S N -0.809 114.955 115.700 0.107 0.000 2.368 30 S HA -0.052 4.418 4.470 0.000 0.000 0.224 30 S C 1.898 176.545 174.600 0.077 0.000 1.029 30 S CA 1.116 59.403 58.200 0.144 0.000 0.988 30 S CB -0.313 62.940 63.200 0.088 0.000 0.838 30 S HN 0.372 nan 8.310 nan 0.000 0.462 31 I N 2.538 123.110 120.570 0.003 0.000 2.264 31 I HA -0.143 4.027 4.170 0.000 0.000 0.248 31 I C 2.636 178.701 176.117 -0.087 0.000 1.111 31 I CA 1.642 62.917 61.300 -0.042 0.000 1.382 31 I CB -1.688 36.277 38.000 -0.058 0.000 1.060 31 I HN 0.515 nan 8.210 nan 0.000 0.418 32 S N 0.303 115.903 115.700 -0.168 0.000 2.493 32 S HA -0.199 4.271 4.470 0.000 0.000 0.243 32 S C 1.531 175.910 174.600 -0.369 0.000 0.991 32 S CA 1.076 59.104 58.200 -0.286 0.000 0.957 32 S CB -0.682 62.291 63.200 -0.377 0.000 0.756 32 S HN 0.528 nan 8.310 nan 0.000 0.521 33 H N 0.548 119.606 119.070 -0.020 0.000 2.594 33 H HA 0.578 5.134 4.556 0.000 0.000 0.279 33 H C 0.857 176.170 175.328 -0.024 0.000 1.042 33 H CA 0.257 56.294 56.048 -0.020 0.000 1.177 33 H CB -0.032 29.720 29.762 -0.017 0.000 1.524 33 H HN 0.556 nan 8.280 nan 0.000 0.537 34 A N 0.840 123.681 122.820 0.035 0.000 2.302 34 A HA 0.521 4.841 4.320 0.000 0.000 0.285 34 A C 0.970 178.548 177.584 -0.009 0.000 1.105 34 A CA 0.003 52.047 52.037 0.011 0.000 0.816 34 A CB 0.230 19.220 19.000 -0.017 0.000 1.067 34 A HN 0.307 nan 8.150 nan 0.000 0.489 35 G N 0.998 109.793 108.800 -0.008 0.000 2.287 35 G HA2 0.370 4.330 3.960 0.000 0.000 0.235 35 G HA3 0.370 4.330 3.960 0.000 0.000 0.235 35 G C 0.310 175.191 174.900 -0.030 0.000 1.258 35 G CA 0.336 45.427 45.100 -0.015 0.000 0.884 35 G HN 0.774 nan 8.290 nan 0.000 0.518 36 T N 1.127 115.662 114.554 -0.033 0.000 2.930 36 T HA 0.464 4.814 4.350 0.000 0.000 0.306 36 T C 0.573 175.243 174.700 -0.051 0.000 1.045 36 T CA 0.785 62.856 62.100 -0.047 0.000 1.134 36 T CB 1.186 70.027 68.868 -0.044 0.000 0.961 36 T HN 0.967 nan 8.240 nan 0.000 0.545 37 A N 3.377 126.156 122.820 -0.070 0.000 2.393 37 A HA 0.787 5.107 4.320 0.000 0.000 0.306 37 A C -0.718 176.806 177.584 -0.100 0.000 1.050 37 A CA -0.779 51.211 52.037 -0.078 0.000 0.724 37 A CB 0.951 19.906 19.000 -0.075 0.000 1.248 37 A HN 0.815 nan 8.150 nan 0.000 0.424 38 I N 1.544 122.049 120.570 -0.108 0.000 2.545 38 I HA 0.610 4.781 4.170 0.000 0.000 0.292 38 I C 0.421 176.451 176.117 -0.145 0.000 1.040 38 I CA -0.714 60.512 61.300 -0.124 0.000 1.068 38 I CB 2.613 40.557 38.000 -0.094 0.000 1.251 38 I HN 0.743 nan 8.210 nan 0.000 0.424 39 G N 6.669 115.384 108.800 -0.141 0.000 2.557 39 G HA2 0.768 4.728 3.960 0.000 0.000 0.310 39 G HA3 0.768 4.728 3.960 0.000 0.000 0.310 39 G C -1.034 173.795 174.900 -0.120 0.000 1.328 39 G CA -0.328 44.697 45.100 -0.125 0.000 0.945 39 G HN 0.458 nan 8.290 nan 0.000 0.494 40 I N 3.077 123.582 120.570 -0.108 0.000 2.447 40 I HA 0.345 4.515 4.170 0.000 0.000 0.287 40 I C -0.142 175.950 176.117 -0.042 0.000 1.023 40 I CA -0.676 60.572 61.300 -0.087 0.000 1.083 40 I CB 2.281 40.264 38.000 -0.029 0.000 1.245 40 I HN 0.264 nan 8.210 nan 0.000 0.434 41 M N 6.451 126.038 119.600 -0.023 0.000 2.180 41 M HA 0.679 5.159 4.480 0.000 0.000 0.350 41 M C -0.758 175.621 176.300 0.131 0.000 1.125 41 M CA -0.138 55.181 55.300 0.031 0.000 1.031 41 M CB 1.435 34.062 32.600 0.046 0.000 1.623 41 M HN 0.743 nan 8.290 nan 0.000 0.451 42 A N 3.093 125.940 122.820 0.046 0.000 2.284 42 A HA 0.628 4.948 4.320 0.000 0.000 0.317 42 A C 0.858 178.458 177.584 0.026 0.000 1.120 42 A CA 0.004 52.077 52.037 0.059 0.000 0.900 42 A CB 0.603 19.604 19.000 0.002 0.000 1.319 42 A HN 0.946 nan 8.150 nan 0.000 0.494 43 S N -0.206 115.519 115.700 0.041 0.000 2.383 43 S HA -0.119 4.351 4.470 0.000 0.000 0.227 43 S C 0.537 175.195 174.600 0.096 0.000 1.026 43 S CA 1.477 59.728 58.200 0.086 0.000 0.981 43 S CB -0.355 62.887 63.200 0.069 0.000 0.818 43 S HN 0.765 nan 8.310 nan 0.000 0.472 44 D N 0.480 120.869 120.400 -0.017 0.000 2.559 44 D HA 0.514 5.154 4.640 0.000 0.000 0.234 44 D C 0.610 176.683 176.300 -0.379 0.000 1.226 44 D CA 0.047 54.027 54.000 -0.034 0.000 0.830 44 D CB 0.127 40.940 40.800 0.022 0.000 1.028 44 D HN 0.574 nan 8.370 nan 0.000 0.492 45 G N -0.568 107.705 108.800 -0.879 0.000 2.337 45 G HA2 0.359 4.319 3.960 0.000 0.000 0.298 45 G HA3 0.359 4.319 3.960 0.000 0.000 0.298 45 G C -1.837 172.685 174.900 -0.630 0.000 1.335 45 G CA -1.012 43.444 45.100 -1.073 0.000 0.875 45 G HN 0.107 nan 8.290 nan 0.000 0.579 46 I N -0.604 119.748 120.570 -0.363 0.000 2.785 46 I HA 0.682 4.852 4.170 0.000 0.000 0.302 46 I C -0.476 175.562 176.117 -0.133 0.000 1.069 46 I CA -1.342 59.869 61.300 -0.149 0.000 1.045 46 I CB 2.422 40.412 38.000 -0.016 0.000 1.236 46 I HN 0.337 nan 8.210 nan 0.000 0.429 47 V N 5.441 125.268 119.914 -0.144 0.000 2.709 47 V HA 0.505 4.625 4.120 0.000 0.000 0.308 47 V C -0.525 175.368 176.094 -0.335 0.000 1.062 47 V CA -0.527 61.617 62.300 -0.260 0.000 0.901 47 V CB 2.308 34.007 31.823 -0.206 0.000 1.003 47 V HN 0.438 nan 8.190 nan 0.000 0.425 48 L N 3.894 124.802 121.223 -0.525 0.000 2.362 48 L HA 0.929 5.269 4.340 0.000 0.000 0.275 48 L C -0.162 176.267 176.870 -0.736 0.000 0.998 48 L CA -0.509 54.054 54.840 -0.461 0.000 0.820 48 L CB 1.994 43.872 42.059 -0.302 0.000 1.270 48 L HN 0.783 nan 8.230 nan 0.000 0.415 49 A N 2.998 125.542 122.820 -0.460 0.000 2.422 49 A HA 0.955 5.275 4.320 0.000 0.000 0.302 49 A C -1.185 176.331 177.584 -0.113 0.000 1.041 49 A CA -0.360 51.498 52.037 -0.299 0.000 0.708 49 A CB 1.951 20.907 19.000 -0.074 0.000 1.257 49 A HN 0.758 nan 8.150 nan 0.000 0.414 50 A N 1.271 124.064 122.820 -0.045 0.000 2.515 50 A HA 0.743 5.063 4.320 0.000 0.000 0.298 50 A C -0.785 176.795 177.584 -0.006 0.000 1.059 50 A CA -0.410 51.606 52.037 -0.035 0.000 0.698 50 A CB 1.217 20.186 19.000 -0.052 0.000 1.289 50 A HN 0.904 nan 8.150 nan 0.000 0.404 51 E N 1.577 121.770 120.200 -0.012 0.000 2.146 51 E HA 0.360 4.710 4.350 0.000 0.000 0.282 51 E C -0.407 176.183 176.600 -0.017 0.000 0.989 51 E CA -0.577 55.817 56.400 -0.009 0.000 0.799 51 E CB 0.600 30.295 29.700 -0.009 0.000 1.088 51 E HN 0.550 nan 8.360 nan 0.000 0.397 52 R N 3.836 124.323 120.500 -0.023 0.000 2.404 52 R HA 0.048 4.388 4.340 0.000 0.000 0.315 52 R C 0.112 176.399 176.300 -0.022 0.000 1.032 52 R CA 0.203 56.287 56.100 -0.026 0.000 0.992 52 R CB 0.542 30.817 30.300 -0.041 0.000 0.959 52 R HN 0.363 nan 8.270 nan 0.000 0.428 53 K N 2.773 123.165 120.400 -0.014 0.000 2.205 53 K HA 0.146 4.466 4.320 0.000 0.000 0.279 53 K C -0.652 175.941 176.600 -0.012 0.000 1.027 53 K CA -0.407 55.875 56.287 -0.010 0.000 0.932 53 K CB 0.835 33.334 32.500 -0.002 0.000 1.032 53 K HN 0.304 nan 8.250 nan 0.000 0.466 54 V N 2.249 122.155 119.914 -0.014 0.000 3.683 54 V HA -0.253 3.867 4.120 0.000 0.000 0.493 54 V C -0.352 175.729 176.094 -0.022 0.000 0.682 54 V CA 1.157 63.448 62.300 -0.015 0.000 2.008 54 V CB -1.841 29.975 31.823 -0.011 0.000 2.427 54 V HN 1.103 nan 8.190 nan 0.000 0.505 55 T N 1.590 116.128 114.554 -0.027 0.000 2.838 55 T HA 0.930 5.280 4.350 0.000 0.000 0.292 55 T C -0.434 174.247 174.700 -0.032 0.000 1.113 55 T CA -0.192 61.886 62.100 -0.037 0.000 1.008 55 T CB 2.398 71.233 68.868 -0.055 0.000 1.259 55 T HN 1.833 nan 8.240 nan 0.000 0.520 56 S N -1.411 114.268 115.700 -0.036 0.000 2.611 56 S HA 0.463 4.933 4.470 0.000 0.000 0.268 56 S C 0.887 175.471 174.600 -0.028 0.000 1.156 56 S CA -0.105 58.079 58.200 -0.027 0.000 0.817 56 S CB 1.049 64.238 63.200 -0.018 0.000 1.122 56 S HN 0.797 nan 8.310 nan 0.000 0.466 57 T N 2.417 116.960 114.554 -0.018 0.000 2.708 57 T HA -0.058 4.292 4.350 0.000 0.000 0.266 57 T C 1.573 176.267 174.700 -0.010 0.000 1.037 57 T CA 1.645 63.738 62.100 -0.012 0.000 1.146 57 T CB -0.352 68.514 68.868 -0.003 0.000 0.865 57 T HN 0.400 nan 8.240 nan 0.000 0.435 58 L N 0.228 121.446 121.223 -0.009 0.000 2.313 58 L HA 0.259 4.599 4.340 0.000 0.000 0.214 58 L C 0.774 177.639 176.870 -0.008 0.000 1.119 58 L CA 0.263 55.100 54.840 -0.005 0.000 0.809 58 L CB -1.264 40.793 42.059 -0.003 0.000 0.933 58 L HN 0.266 nan 8.230 nan 0.000 0.449 59 L N 1.084 122.298 121.223 -0.015 0.000 2.584 59 L HA 0.013 4.353 4.340 0.000 0.000 0.272 59 L C 0.537 177.396 176.870 -0.018 0.000 1.195 59 L CA 0.150 54.980 54.840 -0.018 0.000 0.920 59 L CB -0.077 41.966 42.059 -0.027 0.000 1.173 59 L HN 0.113 nan 8.230 nan 0.000 0.489 60 E N 3.442 123.636 120.200 -0.010 0.000 2.324 60 E HA 0.044 4.394 4.350 0.000 0.000 0.271 60 E C 0.307 176.900 176.600 -0.011 0.000 1.028 60 E CA 0.565 56.962 56.400 -0.004 0.000 0.890 60 E CB 0.969 30.671 29.700 0.003 0.000 1.004 60 E HN 0.734 nan 8.360 nan 0.000 0.431 61 Q N 2.909 122.702 119.800 -0.012 0.000 2.402 61 Q HA 0.006 4.346 4.340 0.000 0.000 0.231 61 Q C -0.053 175.949 176.000 0.003 0.000 0.888 61 Q CA 0.342 56.133 55.803 -0.021 0.000 0.938 61 Q CB 0.457 29.162 28.738 -0.055 0.000 1.086 61 Q HN 0.610 nan 8.270 nan 0.000 0.543 62 D N 1.056 121.468 120.400 0.019 0.000 2.370 62 D HA -0.009 4.631 4.640 0.000 0.000 0.256 62 D C -0.142 176.171 176.300 0.021 0.000 1.197 62 D CA 0.374 54.392 54.000 0.030 0.000 0.922 62 D CB -0.126 40.695 40.800 0.036 0.000 0.911 62 D HN 0.064 nan 8.370 nan 0.000 0.517 63 S N -0.576 115.122 115.700 -0.004 0.000 3.594 63 S HA -0.203 4.267 4.470 0.000 0.000 0.856 63 S C -0.256 174.318 174.600 -0.042 0.000 1.266 63 S CA 0.635 58.825 58.200 -0.016 0.000 0.732 63 S CB -0.013 63.175 63.200 -0.021 0.000 0.495 63 S HN 0.320 nan 8.310 nan 0.000 0.296 64 T N 3.376 117.893 114.554 -0.061 0.000 3.295 64 T HA 0.532 4.882 4.350 0.000 0.000 0.331 64 T C 0.038 174.664 174.700 -0.123 0.000 1.142 64 T CA -0.116 61.889 62.100 -0.159 0.000 1.078 64 T CB 1.498 70.215 68.868 -0.252 0.000 1.150 64 T HN 0.796 nan 8.240 nan 0.000 0.465 65 E N 0.917 121.035 120.200 -0.136 0.000 2.703 65 E HA 0.288 4.638 4.350 0.000 0.000 0.214 65 E C 0.545 177.195 176.600 0.083 0.000 0.944 65 E CA -0.480 55.941 56.400 0.036 0.000 1.299 65 E CB 0.480 30.201 29.700 0.035 0.000 1.189 65 E HN 0.397 nan 8.360 nan 0.000 0.597 66 K N 0.051 120.407 120.400 -0.074 0.000 2.598 66 K HA 0.255 4.575 4.320 0.000 0.000 0.214 66 K C -0.537 176.045 176.600 -0.031 0.000 1.575 66 K CA -0.230 56.071 56.287 0.023 0.000 1.042 66 K CB 1.222 33.714 32.500 -0.013 0.000 1.338 66 K HN -0.087 nan 8.250 nan 0.000 0.590 67 L N 1.880 122.937 121.223 -0.275 0.000 2.316 67 L HA 0.398 4.738 4.340 0.000 0.000 0.280 67 L C -1.307 175.314 176.870 -0.414 0.000 1.006 67 L CA -0.465 54.243 54.840 -0.219 0.000 0.836 67 L CB 0.648 42.603 42.059 -0.173 0.000 1.221 67 L HN 0.005 nan 8.230 nan 0.000 0.418 68 Y N 2.014 122.310 120.300 -0.006 0.000 2.409 68 Y HA 0.436 4.986 4.550 0.000 0.000 0.343 68 Y C 0.224 176.116 175.900 -0.013 0.000 0.973 68 Y CA -0.881 57.218 58.100 -0.002 0.000 1.064 68 Y CB 1.947 40.409 38.460 0.004 0.000 1.207 68 Y HN 0.371 nan 8.280 nan 0.000 0.452 69 K N 3.650 124.125 120.400 0.125 0.000 2.312 69 K HA 0.314 4.634 4.320 0.000 0.000 0.287 69 K C -0.032 176.615 176.600 0.079 0.000 1.062 69 K CA -0.019 56.317 56.287 0.081 0.000 0.934 69 K CB 0.402 32.940 32.500 0.065 0.000 1.027 69 K HN 0.873 nan 8.250 nan 0.000 0.478 70 L N 2.753 124.007 121.223 0.052 0.000 2.253 70 L HA 0.151 4.491 4.340 0.000 0.000 0.205 70 L C 1.173 178.058 176.870 0.025 0.000 1.078 70 L CA 0.397 55.252 54.840 0.024 0.000 0.805 70 L CB -0.083 41.973 42.059 -0.005 0.000 0.963 70 L HN 0.744 nan 8.230 nan 0.000 0.459 71 N N -1.706 117.016 118.700 0.036 0.000 3.439 71 N HA 0.101 4.841 4.740 0.000 0.000 0.343 71 N C -0.372 175.174 175.510 0.059 0.000 1.597 71 N CA -0.577 52.496 53.050 0.039 0.000 0.733 71 N CB 1.704 40.206 38.487 0.025 0.000 1.973 71 N HN -0.236 nan 8.380 nan 0.000 0.646 72 D N -0.180 120.261 120.400 0.068 0.000 2.346 72 D HA 0.140 4.780 4.640 0.000 0.000 0.206 72 D C 0.135 176.498 176.300 0.105 0.000 1.001 72 D CA 1.003 55.056 54.000 0.087 0.000 0.871 72 D CB 0.411 41.263 40.800 0.085 0.000 0.943 72 D HN 0.322 nan 8.370 nan 0.000 0.518 73 K N -0.340 120.123 120.400 0.104 0.000 2.447 73 K HA 0.316 4.636 4.320 0.000 0.000 0.205 73 K C 0.062 176.745 176.600 0.137 0.000 1.059 73 K CA 0.047 56.419 56.287 0.141 0.000 1.065 73 K CB 1.937 34.541 32.500 0.174 0.000 0.885 73 K HN 0.015 nan 8.250 nan 0.000 0.545 74 I N 0.661 121.290 120.570 0.098 0.000 2.686 74 I HA 0.535 4.705 4.170 0.000 0.000 0.295 74 I C -1.064 175.100 176.117 0.078 0.000 1.114 74 I CA -1.089 60.268 61.300 0.095 0.000 1.038 74 I CB 2.249 40.287 38.000 0.063 0.000 1.238 74 I HN -0.121 nan 8.210 nan 0.000 0.420 75 A N 4.286 127.156 122.820 0.083 0.000 2.606 75 A HA 0.903 5.223 4.320 0.000 0.000 0.293 75 A C -1.279 176.327 177.584 0.036 0.000 1.082 75 A CA -0.649 51.419 52.037 0.052 0.000 0.685 75 A CB 2.007 21.026 19.000 0.031 0.000 1.284 75 A HN 0.648 nan 8.150 nan 0.000 0.408 76 V N -2.199 117.718 119.914 0.005 0.000 2.962 76 V HA 0.983 5.103 4.120 0.000 0.000 0.313 76 V C 0.015 176.135 176.094 0.042 0.000 1.099 76 V CA -0.460 61.808 62.300 -0.053 0.000 0.971 76 V CB 1.349 33.022 31.823 -0.251 0.000 1.028 76 V HN 2.125 nan 8.190 nan 0.000 0.430 77 A N 2.424 125.261 122.820 0.029 0.000 2.318 77 A HA 0.864 5.184 4.320 0.000 0.000 0.324 77 A C -0.556 177.086 177.584 0.098 0.000 1.170 77 A CA -0.675 51.385 52.037 0.039 0.000 0.810 77 A CB 1.443 20.419 19.000 -0.040 0.000 1.198 77 A HN 1.203 nan 8.150 nan 0.000 0.484 78 V N 1.193 121.179 119.914 0.120 0.000 2.532 78 V HA 0.736 4.856 4.120 0.000 0.000 0.295 78 V C 0.429 176.488 176.094 -0.057 0.000 1.041 78 V CA -0.051 62.268 62.300 0.032 0.000 0.926 78 V CB 1.517 33.420 31.823 0.134 0.000 0.992 78 V HN 1.244 nan 8.190 nan 0.000 0.457 79 A N 3.096 125.821 122.820 -0.157 0.000 2.457 79 A HA 0.919 5.239 4.320 0.000 0.000 0.283 79 A C 0.174 177.672 177.584 -0.143 0.000 1.166 79 A CA 0.270 52.236 52.037 -0.120 0.000 0.740 79 A CB 1.018 19.950 19.000 -0.113 0.000 1.181 79 A HN 1.775 nan 8.150 nan 0.000 0.446 80 G N 0.763 109.508 108.800 -0.092 0.000 2.247 80 G HA2 0.236 4.196 3.960 0.000 0.000 0.229 80 G HA3 0.236 4.196 3.960 0.000 0.000 0.229 80 G C -1.209 173.660 174.900 -0.052 0.000 1.345 80 G CA -0.903 44.151 45.100 -0.076 0.000 1.100 80 G HN 0.838 nan 8.290 nan 0.000 0.473 81 L N 2.447 123.641 121.223 -0.049 0.000 2.530 81 L HA 0.231 4.571 4.340 0.000 0.000 0.273 81 L C 2.166 179.020 176.870 -0.026 0.000 1.141 81 L CA 0.969 55.794 54.840 -0.025 0.000 0.905 81 L CB -0.240 41.810 42.059 -0.014 0.000 1.202 81 L HN 0.777 nan 8.230 nan 0.000 0.473 82 T N 2.804 117.357 114.554 -0.002 0.000 2.684 82 T HA -0.209 4.141 4.350 0.000 0.000 0.267 82 T C 1.936 176.633 174.700 -0.005 0.000 1.036 82 T CA 1.759 63.866 62.100 0.012 0.000 1.148 82 T CB 0.212 69.118 68.868 0.063 0.000 0.863 82 T HN 0.759 nan 8.240 nan 0.000 0.436 83 A N 2.167 124.993 122.820 0.009 0.000 1.873 83 A HA -0.239 4.081 4.320 0.000 0.000 0.218 83 A C 2.097 179.699 177.584 0.029 0.000 1.193 83 A CA 2.260 54.306 52.037 0.015 0.000 0.629 83 A CB -0.966 18.043 19.000 0.016 0.000 0.826 83 A HN 0.409 nan 8.150 nan 0.000 0.447 84 D N -0.122 120.307 120.400 0.047 0.000 2.123 84 D HA -0.065 4.576 4.640 0.000 0.000 0.196 84 D C 2.222 178.583 176.300 0.101 0.000 0.992 84 D CA 1.668 55.756 54.000 0.147 0.000 0.833 84 D CB -0.516 40.379 40.800 0.158 0.000 0.954 84 D HN 0.458 nan 8.370 nan 0.000 0.455 85 A N 1.118 123.934 122.820 -0.008 0.000 1.883 85 A HA -0.236 4.084 4.320 0.000 0.000 0.217 85 A C 2.049 179.612 177.584 -0.035 0.000 1.186 85 A CA 1.595 53.624 52.037 -0.014 0.000 0.624 85 A CB -0.544 18.397 19.000 -0.099 0.000 0.822 85 A HN 0.201 nan 8.150 nan 0.000 0.444 86 E N -0.243 119.884 120.200 -0.121 0.000 2.058 86 E HA -0.198 4.152 4.350 0.000 0.000 0.194 86 E C 1.988 178.545 176.600 -0.072 0.000 0.997 86 E CA 1.294 57.600 56.400 -0.158 0.000 0.801 86 E CB -0.389 29.248 29.700 -0.105 0.000 0.746 86 E HN 0.554 nan 8.360 nan 0.000 0.450 87 I N 1.257 121.823 120.570 -0.007 0.000 2.118 87 I HA -0.299 3.871 4.170 0.000 0.000 0.241 87 I C 2.567 178.655 176.117 -0.049 0.000 1.070 87 I CA 1.446 62.761 61.300 0.025 0.000 1.327 87 I CB -1.207 36.883 38.000 0.150 0.000 1.034 87 I HN 0.152 nan 8.210 nan 0.000 0.405 88 L N 0.020 121.167 121.223 -0.127 0.000 2.027 88 L HA -0.188 4.152 4.340 0.000 0.000 0.206 88 L C 2.639 179.420 176.870 -0.149 0.000 1.074 88 L CA 1.203 55.928 54.840 -0.193 0.000 0.745 88 L CB -0.464 41.484 42.059 -0.185 0.000 0.898 88 L HN 0.127 nan 8.230 nan 0.000 0.433 89 I N 0.301 120.786 120.570 -0.143 0.000 2.151 89 I HA -0.369 3.801 4.170 0.000 0.000 0.243 89 I C 2.375 178.424 176.117 -0.114 0.000 1.080 89 I CA 1.891 63.074 61.300 -0.195 0.000 1.339 89 I CB -0.423 37.427 38.000 -0.250 0.000 1.039 89 I HN 0.392 nan 8.210 nan 0.000 0.409 90 N N 0.441 119.095 118.700 -0.077 0.000 2.120 90 N HA -0.219 4.521 4.740 0.000 0.000 0.188 90 N C 1.904 177.404 175.510 -0.017 0.000 1.024 90 N CA 2.254 55.285 53.050 -0.032 0.000 0.852 90 N CB -0.228 38.251 38.487 -0.013 0.000 1.003 90 N HN 0.447 nan 8.380 nan 0.000 0.424 91 T N -2.490 112.048 114.554 -0.027 0.000 2.833 91 T HA 0.012 4.362 4.350 0.000 0.000 0.269 91 T C 1.879 176.585 174.700 0.010 0.000 1.054 91 T CA 1.267 63.363 62.100 -0.007 0.000 1.135 91 T CB -0.652 68.203 68.868 -0.021 0.000 0.869 91 T HN 0.247 nan 8.240 nan 0.000 0.466 92 A N 2.043 124.847 122.820 -0.027 0.000 1.877 92 A HA 0.006 4.326 4.320 0.000 0.000 0.216 92 A C 2.606 180.200 177.584 0.017 0.000 1.186 92 A CA 1.418 53.452 52.037 -0.006 0.000 0.620 92 A CB -0.687 18.256 19.000 -0.094 0.000 0.822 92 A HN 0.584 nan 8.150 nan 0.000 0.443 93 R N -0.545 119.953 120.500 -0.003 0.000 2.105 93 R HA -0.076 4.265 4.340 0.000 0.000 0.239 93 R C 1.969 178.288 176.300 0.032 0.000 1.135 93 R CA 1.606 57.712 56.100 0.010 0.000 0.967 93 R CB -0.504 29.803 30.300 0.012 0.000 0.861 93 R HN 0.582 nan 8.270 nan 0.000 0.442 94 I N -0.490 120.108 120.570 0.047 0.000 2.202 94 I HA -0.276 3.894 4.170 0.000 0.000 0.242 94 I C 2.558 178.744 176.117 0.115 0.000 1.091 94 I CA 1.315 62.655 61.300 0.065 0.000 1.368 94 I CB -0.396 37.638 38.000 0.056 0.000 1.058 94 I HN 0.214 nan 8.210 nan 0.000 0.410 95 H N 1.653 120.727 119.070 0.008 0.000 2.353 95 H HA -0.190 4.366 4.556 0.000 0.000 0.298 95 H C 2.089 177.450 175.328 0.056 0.000 1.103 95 H CA 1.849 57.911 56.048 0.022 0.000 1.293 95 H CB -0.231 29.524 29.762 -0.012 0.000 1.372 95 H HN 0.306 nan 8.280 nan 0.000 0.501 96 A N 0.574 123.336 122.820 -0.097 0.000 1.902 96 A HA -0.179 4.141 4.320 0.000 0.000 0.217 96 A C 2.344 179.936 177.584 0.013 0.000 1.181 96 A CA 1.675 53.631 52.037 -0.135 0.000 0.623 96 A CB -0.368 18.578 19.000 -0.091 0.000 0.818 96 A HN 0.483 nan 8.150 nan 0.000 0.443 97 Q N -0.010 119.813 119.800 0.040 0.000 2.167 97 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 97 Q C 1.777 177.816 176.000 0.066 0.000 0.970 97 Q CA 1.132 56.968 55.803 0.054 0.000 0.855 97 Q CB -0.496 28.268 28.738 0.043 0.000 0.911 97 Q HN 0.658 nan 8.270 nan 0.000 0.438 98 N N -0.027 118.727 118.700 0.090 0.000 2.106 98 N HA -0.156 4.585 4.740 0.000 0.000 0.188 98 N C 1.734 177.293 175.510 0.082 0.000 1.029 98 N CA 0.867 53.967 53.050 0.084 0.000 0.848 98 N CB -0.383 38.181 38.487 0.130 0.000 1.007 98 N HN 0.270 nan 8.380 nan 0.000 0.423 99 Y N 1.625 121.943 120.300 0.030 0.000 2.114 99 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 99 Y C 2.365 178.318 175.900 0.089 0.000 1.165 99 Y CA 1.292 59.443 58.100 0.085 0.000 1.148 99 Y CB -0.522 37.941 38.460 0.005 0.000 0.972 99 Y HN -0.010 nan 8.280 nan 0.000 0.504 100 L N 0.998 122.338 121.223 0.194 0.000 2.042 100 L HA -0.220 4.120 4.340 0.000 0.000 0.210 100 L C 2.383 179.254 176.870 0.001 0.000 1.076 100 L CA 2.133 57.040 54.840 0.113 0.000 0.749 100 L CB -0.871 41.249 42.059 0.102 0.000 0.893 100 L HN 0.228 nan 8.230 nan 0.000 0.432 101 K N -1.723 118.660 120.400 -0.027 0.000 2.097 101 K HA -0.126 4.194 4.320 0.000 0.000 0.205 101 K C 1.829 178.337 176.600 -0.153 0.000 1.050 101 K CA 1.691 57.939 56.287 -0.065 0.000 0.938 101 K CB -0.061 32.411 32.500 -0.047 0.000 0.718 101 K HN 0.395 nan 8.250 nan 0.000 0.442 102 T N -0.475 113.913 114.554 -0.276 0.000 2.857 102 T HA -0.084 4.266 4.350 0.000 0.000 0.266 102 T C 0.815 175.127 174.700 -0.647 0.000 1.048 102 T CA 1.171 62.955 62.100 -0.528 0.000 1.139 102 T CB -0.100 68.275 68.868 -0.822 0.000 0.874 102 T HN 0.252 nan 8.240 nan 0.000 0.455 103 Y N 0.247 120.383 120.300 -0.274 0.000 2.445 103 Y HA 0.401 4.951 4.550 0.000 0.000 0.247 103 Y C 0.903 176.721 175.900 -0.137 0.000 1.129 103 Y CA -1.146 56.804 58.100 -0.250 0.000 1.251 103 Y CB -0.024 38.169 38.460 -0.446 0.000 1.176 103 Y HN 0.013 nan 8.280 nan 0.000 0.522 104 N N 2.123 120.831 118.700 0.014 0.000 2.740 104 N HA -0.219 4.521 4.740 0.000 0.000 0.248 104 N C -0.894 174.658 175.510 0.071 0.000 1.062 104 N CA 1.217 54.288 53.050 0.034 0.000 0.704 104 N CB -1.025 37.474 38.487 0.019 0.000 0.968 104 N HN 0.584 nan 8.380 nan 0.000 0.547 105 E N -0.258 120.011 120.200 0.116 0.000 2.352 105 E HA 0.181 4.531 4.350 0.000 0.000 0.280 105 E C -1.289 175.462 176.600 0.251 0.000 0.930 105 E CA -0.809 55.686 56.400 0.157 0.000 0.765 105 E CB 1.377 31.172 29.700 0.158 0.000 1.219 105 E HN 0.014 nan 8.360 nan 0.000 0.434 106 D N 2.038 122.539 120.400 0.168 0.000 2.455 106 D HA 0.049 4.689 4.640 0.000 0.000 0.241 106 D C 0.166 176.521 176.300 0.092 0.000 1.138 106 D CA 0.255 54.334 54.000 0.132 0.000 0.877 106 D CB 0.763 41.606 40.800 0.070 0.000 1.187 106 D HN 0.392 nan 8.370 nan 0.000 0.451 107 I N 2.963 123.508 120.570 -0.041 0.000 2.668 107 I HA 0.011 4.181 4.170 0.000 0.000 0.285 107 I C -2.103 173.757 176.117 -0.429 0.000 1.168 107 I CA -1.325 59.643 61.300 -0.554 0.000 1.424 107 I CB 0.647 38.288 38.000 -0.598 0.000 1.377 107 I HN 0.042 nan 8.210 nan 0.000 0.560 108 P HA -0.015 nan 4.420 nan 0.000 0.267 108 P C 0.933 178.080 177.300 -0.254 0.000 1.205 108 P CA -0.242 62.694 63.100 -0.274 0.000 0.765 108 P CB 0.840 32.400 31.700 -0.233 0.000 0.828 109 V N 3.633 123.461 119.914 -0.144 0.000 2.250 109 V HA -0.313 3.807 4.120 0.000 0.000 0.253 109 V C 2.150 178.071 176.094 -0.288 0.000 1.065 109 V CA 2.374 64.598 62.300 -0.126 0.000 1.039 109 V CB -1.057 30.796 31.823 0.051 0.000 0.647 109 V HN 0.705 nan 8.190 nan 0.000 0.446 110 E N -0.230 119.808 120.200 -0.270 0.000 2.150 110 E HA -0.197 4.153 4.350 0.000 0.000 0.193 110 E C 2.185 178.509 176.600 -0.460 0.000 0.985 110 E CA 1.296 57.385 56.400 -0.518 0.000 0.814 110 E CB -0.153 29.387 29.700 -0.267 0.000 0.752 110 E HN 0.655 nan 8.360 nan 0.000 0.466 111 I N 1.044 121.427 120.570 -0.312 0.000 2.286 111 I HA -0.259 3.911 4.170 0.000 0.000 0.248 111 I C 2.564 178.547 176.117 -0.224 0.000 1.115 111 I CA 0.701 61.853 61.300 -0.246 0.000 1.392 111 I CB -0.141 37.693 38.000 -0.277 0.000 1.065 111 I HN 0.284 nan 8.210 nan 0.000 0.418 112 L N 0.089 121.118 121.223 -0.323 0.000 2.072 112 L HA -0.154 4.187 4.340 0.000 0.000 0.205 112 L C 2.493 179.158 176.870 -0.341 0.000 1.079 112 L CA 1.197 55.887 54.840 -0.251 0.000 0.752 112 L CB -0.064 41.826 42.059 -0.282 0.000 0.906 112 L HN -0.063 nan 8.230 nan 0.000 0.436 113 V N 0.339 119.861 119.914 -0.653 0.000 2.343 113 V HA -0.296 3.824 4.120 0.000 0.000 0.247 113 V C 2.753 178.316 176.094 -0.886 0.000 1.051 113 V CA 2.199 63.884 62.300 -1.025 0.000 1.036 113 V CB -0.809 30.101 31.823 -1.522 0.000 0.654 113 V HN 0.521 nan 8.190 nan 0.000 0.451 114 R N -0.032 119.961 120.500 -0.846 0.000 2.105 114 R HA -0.231 4.109 4.340 0.000 0.000 0.239 114 R C 2.428 178.556 176.300 -0.285 0.000 1.135 114 R CA 1.946 57.676 56.100 -0.617 0.000 0.967 114 R CB -0.173 29.929 30.300 -0.330 0.000 0.861 114 R HN 0.391 nan 8.270 nan 0.000 0.442 115 R N 0.651 121.019 120.500 -0.220 0.000 2.070 115 R HA -0.062 4.279 4.340 0.000 0.000 0.233 115 R C 2.307 178.526 176.300 -0.134 0.000 1.137 115 R CA 1.493 57.495 56.100 -0.163 0.000 0.945 115 R CB -0.725 29.450 30.300 -0.208 0.000 0.845 115 R HN 0.265 nan 8.270 nan 0.000 0.430 116 L N 0.011 121.152 121.223 -0.137 0.000 2.042 116 L HA -0.220 4.120 4.340 0.000 0.000 0.210 116 L C 2.239 179.088 176.870 -0.035 0.000 1.076 116 L CA 1.835 56.624 54.840 -0.086 0.000 0.749 116 L CB -0.312 41.710 42.059 -0.062 0.000 0.893 116 L HN 0.313 nan 8.230 nan 0.000 0.432 117 S N -0.583 115.079 115.700 -0.063 0.000 2.382 117 S HA -0.196 4.274 4.470 0.000 0.000 0.228 117 S C 1.472 176.107 174.600 0.059 0.000 1.027 117 S CA 1.327 59.549 58.200 0.036 0.000 0.991 117 S CB -0.293 62.933 63.200 0.044 0.000 0.823 117 S HN 0.457 nan 8.310 nan 0.000 0.469 118 D N 1.417 121.827 120.400 0.017 0.000 2.117 118 D HA -0.008 4.632 4.640 0.000 0.000 0.197 118 D C 1.840 178.184 176.300 0.073 0.000 0.987 118 D CA 0.728 54.753 54.000 0.042 0.000 0.829 118 D CB -0.354 40.451 40.800 0.008 0.000 0.961 118 D HN 0.332 nan 8.370 nan 0.000 0.460 119 I N 0.921 121.526 120.570 0.059 0.000 2.127 119 I HA -0.308 3.862 4.170 0.000 0.000 0.241 119 I C 2.321 178.586 176.117 0.248 0.000 1.075 119 I CA 1.283 62.661 61.300 0.130 0.000 1.334 119 I CB -0.129 37.898 38.000 0.045 0.000 1.040 119 I HN -0.021 nan 8.210 nan 0.000 0.405 120 K N 0.126 120.619 120.400 0.155 0.000 1.991 120 K HA -0.274 4.046 4.320 0.000 0.000 0.212 120 K C 2.185 178.924 176.600 0.231 0.000 1.049 120 K CA 1.489 57.910 56.287 0.224 0.000 0.932 120 K CB -0.408 32.177 32.500 0.141 0.000 0.717 120 K HN 0.257 nan 8.250 nan 0.000 0.441 121 Q N 0.793 120.678 119.800 0.142 0.000 2.197 121 Q HA -0.200 4.140 4.340 0.000 0.000 0.211 121 Q C 2.011 178.028 176.000 0.028 0.000 0.993 121 Q CA 2.266 58.120 55.803 0.085 0.000 0.883 121 Q CB -0.566 28.217 28.738 0.075 0.000 0.916 121 Q HN 0.468 nan 8.270 nan 0.000 0.418 122 G N -0.705 108.122 108.800 0.044 0.000 2.446 122 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 122 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 122 G C 0.970 175.636 174.900 -0.391 0.000 1.168 122 G CA 0.824 45.813 45.100 -0.185 0.000 0.771 122 G HN 0.446 nan 8.290 nan 0.000 0.551 123 Y N 1.146 121.372 120.300 -0.124 0.000 2.716 123 Y HA 0.010 4.560 4.550 0.000 0.000 0.302 123 Y C 2.847 178.664 175.900 -0.138 0.000 1.160 123 Y CA 1.273 59.310 58.100 -0.104 0.000 1.362 123 Y CB -0.057 38.410 38.460 0.011 0.000 0.988 123 Y HN 0.142 nan 8.280 nan 0.000 0.546 124 T N -1.798 112.723 114.554 -0.054 0.000 3.023 124 T HA -0.043 4.307 4.350 0.000 0.000 0.249 124 T C 1.655 176.250 174.700 -0.176 0.000 1.050 124 T CA 0.593 62.641 62.100 -0.086 0.000 1.088 124 T CB 0.227 69.067 68.868 -0.047 0.000 0.946 124 T HN 0.321 nan 8.240 nan 0.000 0.480 125 Q N 0.150 119.791 119.800 -0.265 0.000 2.280 125 Q HA 0.111 4.451 4.340 0.000 0.000 0.228 125 Q C -0.429 175.488 176.000 -0.137 0.000 0.857 125 Q CA 0.002 55.682 55.803 -0.205 0.000 0.939 125 Q CB 0.537 29.207 28.738 -0.113 0.000 1.114 125 Q HN 0.739 nan 8.270 nan 0.000 0.514 126 H N -5.339 113.687 119.070 -0.072 0.000 3.003 126 H HA 0.555 5.111 4.556 0.000 0.000 0.327 126 H C 0.218 175.471 175.328 -0.124 0.000 1.353 126 H CA -0.312 55.687 56.048 -0.081 0.000 1.142 126 H CB 0.777 30.497 29.762 -0.071 0.000 1.864 126 H HN 0.009 nan 8.280 nan 0.000 0.529 127 G N -0.604 108.257 108.800 0.100 0.000 2.278 127 G HA2 0.112 4.072 3.960 0.000 0.000 0.210 127 G HA3 0.112 4.072 3.960 0.000 0.000 0.210 127 G C 1.379 176.269 174.900 -0.017 0.000 1.000 127 G CA 0.839 45.945 45.100 0.010 0.000 0.635 127 G HN 2.030 nan 8.290 nan 0.000 0.495 128 G N -0.209 108.583 108.800 -0.012 0.000 2.166 128 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 128 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 128 G C 0.457 175.361 174.900 0.006 0.000 0.986 128 G CA 1.167 46.267 45.100 -0.000 0.000 0.683 128 G HN 1.354 nan 8.290 nan 0.000 0.527 129 L N -0.375 120.852 121.223 0.006 0.000 2.365 129 L HA 0.631 4.971 4.340 0.000 0.000 0.267 129 L C 1.363 178.269 176.870 0.061 0.000 1.033 129 L CA -1.341 53.527 54.840 0.045 0.000 0.802 129 L CB 0.932 43.054 42.059 0.106 0.000 1.267 129 L HN 0.408 nan 8.230 nan 0.000 0.457 130 R N 0.462 120.974 120.500 0.021 0.000 2.531 130 R HA 0.479 4.819 4.340 0.000 0.000 0.273 130 R C -2.655 173.596 176.300 -0.081 0.000 1.070 130 R CA -1.429 54.659 56.100 -0.019 0.000 1.112 130 R CB -0.100 30.172 30.300 -0.047 0.000 1.049 130 R HN 0.219 nan 8.270 nan 0.000 0.508 131 P HA 0.123 nan 4.420 nan 0.000 0.276 131 P C -1.011 176.148 177.300 -0.235 0.000 1.261 131 P CA -0.453 62.590 63.100 -0.094 0.000 0.800 131 P CB 0.330 32.046 31.700 0.027 0.000 1.066 132 F N -0.241 119.605 119.950 -0.173 0.000 2.467 132 F HA 0.332 4.859 4.527 0.000 0.000 0.362 132 F C 1.731 177.460 175.800 -0.118 0.000 1.090 132 F CA 0.186 58.082 58.000 -0.173 0.000 1.202 132 F CB -0.062 38.819 39.000 -0.199 0.000 1.113 132 F HN 0.261 nan 8.300 nan 0.000 0.541 133 G N 3.506 112.329 108.800 0.037 0.000 3.316 133 G HA2 0.437 4.397 3.960 0.000 0.000 0.255 133 G HA3 0.437 4.397 3.960 0.000 0.000 0.255 133 G C -0.742 174.127 174.900 -0.051 0.000 0.880 133 G CA -0.084 45.016 45.100 -0.001 0.000 1.956 133 G HN 0.434 nan 8.290 nan 0.000 0.634 134 V N -0.174 119.683 119.914 -0.096 0.000 2.971 134 V HA 0.668 4.788 4.120 0.000 0.000 0.309 134 V C -0.349 175.537 176.094 -0.347 0.000 1.130 134 V CA -0.789 61.336 62.300 -0.292 0.000 0.964 134 V CB 2.447 33.977 31.823 -0.488 0.000 1.029 134 V HN 0.285 nan 8.190 nan 0.000 0.427 135 S N 2.571 118.009 115.700 -0.437 0.000 2.594 135 S HA 0.775 5.245 4.470 0.000 0.000 0.296 135 S C -1.170 173.183 174.600 -0.412 0.000 1.124 135 S CA -0.338 57.683 58.200 -0.298 0.000 1.011 135 S CB 1.023 64.139 63.200 -0.139 0.000 1.016 135 S HN 0.461 nan 8.310 nan 0.000 0.485 136 F N 2.310 122.186 119.950 -0.123 0.000 2.492 136 F HA 0.602 5.129 4.527 0.000 0.000 0.327 136 F C 0.185 175.814 175.800 -0.285 0.000 1.079 136 F CA -0.889 56.918 58.000 -0.322 0.000 0.967 136 F CB 1.179 39.741 39.000 -0.731 0.000 1.169 136 F HN 0.295 nan 8.300 nan 0.000 0.472 137 I N 3.289 123.823 120.570 -0.058 0.000 2.355 137 I HA 0.248 4.418 4.170 0.000 0.000 0.288 137 I C -1.204 174.887 176.117 -0.043 0.000 0.999 137 I CA -0.745 60.562 61.300 0.012 0.000 1.163 137 I CB 1.043 39.033 38.000 -0.016 0.000 1.316 137 I HN 0.465 nan 8.210 nan 0.000 0.454 138 Y N 4.945 125.353 120.300 0.179 0.000 2.320 138 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 138 Y C 0.424 176.412 175.900 0.146 0.000 1.055 138 Y CA -0.814 57.373 58.100 0.145 0.000 1.143 138 Y CB 1.575 40.135 38.460 0.167 0.000 1.193 138 Y HN 0.549 nan 8.280 nan 0.000 0.477 139 A N 2.579 125.540 122.820 0.236 0.000 2.340 139 A HA 0.840 5.160 4.320 0.000 0.000 0.297 139 A C -0.078 177.624 177.584 0.197 0.000 1.195 139 A CA -0.066 52.077 52.037 0.177 0.000 0.769 139 A CB 0.366 19.413 19.000 0.079 0.000 1.163 139 A HN 0.903 nan 8.150 nan 0.000 0.472 140 G N 0.012 108.955 108.800 0.238 0.000 2.727 140 G HA2 0.605 4.565 3.960 0.000 0.000 0.289 140 G HA3 0.605 4.565 3.960 0.000 0.000 0.289 140 G C -1.964 173.107 174.900 0.285 0.000 1.418 140 G CA -0.540 44.699 45.100 0.232 0.000 0.818 140 G HN 1.096 nan 8.290 nan 0.000 0.486 141 Y N 0.711 121.058 120.300 0.079 0.000 2.504 141 Y HA 0.565 5.115 4.550 0.000 0.000 0.344 141 Y C -1.528 174.349 175.900 -0.039 0.000 1.023 141 Y CA -0.822 57.263 58.100 -0.025 0.000 1.020 141 Y CB 2.265 40.643 38.460 -0.137 0.000 1.282 141 Y HN 0.925 nan 8.280 nan 0.000 0.454 142 D N 1.258 121.121 120.400 -0.894 0.000 2.596 142 D HA 0.214 4.854 4.640 0.000 0.000 0.262 142 D C -0.696 175.120 176.300 -0.808 0.000 1.210 142 D CA -0.642 53.012 54.000 -0.576 0.000 0.873 142 D CB 1.020 41.674 40.800 -0.243 0.000 1.408 142 D HN 0.420 nan 8.370 nan 0.000 0.441 143 D N -0.914 119.261 120.400 -0.375 0.000 2.352 143 D HA -0.068 4.572 4.640 0.000 0.000 0.232 143 D C 0.953 177.105 176.300 -0.246 0.000 1.055 143 D CA 0.150 53.995 54.000 -0.258 0.000 0.891 143 D CB 0.009 40.756 40.800 -0.089 0.000 0.897 143 D HN 0.403 nan 8.370 nan 0.000 0.529 144 R N -0.517 119.809 120.500 -0.290 0.000 2.397 144 R HA 0.350 4.690 4.340 0.000 0.000 0.241 144 R C 0.417 176.416 176.300 -0.501 0.000 0.914 144 R CA 0.121 55.997 56.100 -0.373 0.000 1.071 144 R CB 0.407 30.472 30.300 -0.393 0.000 1.116 144 R HN 0.251 nan 8.270 nan 0.000 0.524 145 G N -0.647 107.994 108.800 -0.265 0.000 3.039 145 G HA2 0.169 4.129 3.960 0.000 0.000 0.202 145 G HA3 0.169 4.129 3.960 0.000 0.000 0.202 145 G C -1.442 173.289 174.900 -0.281 0.000 1.151 145 G CA -0.605 44.237 45.100 -0.429 0.000 0.836 145 G HN 0.058 nan 8.290 nan 0.000 0.598 146 Y N 1.554 121.993 120.300 0.232 0.000 2.442 146 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 146 Y C 0.889 176.841 175.900 0.085 0.000 1.129 146 Y CA 0.438 58.674 58.100 0.227 0.000 1.365 146 Y CB 0.730 39.319 38.460 0.214 0.000 1.233 146 Y HN 0.243 nan 8.280 nan 0.000 0.529 147 Q N 2.266 122.189 119.800 0.206 0.000 2.421 147 Q HA 0.663 5.003 4.340 0.000 0.000 0.280 147 Q C -1.889 174.106 176.000 -0.008 0.000 1.085 147 Q CA -1.218 54.584 55.803 -0.003 0.000 0.807 147 Q CB 2.976 31.693 28.738 -0.035 0.000 1.405 147 Q HN 0.503 nan 8.270 nan 0.000 0.419 148 L N 1.870 122.976 121.223 -0.194 0.000 2.406 148 L HA 0.561 4.901 4.340 0.000 0.000 0.272 148 L C -1.996 174.802 176.870 -0.121 0.000 0.980 148 L CA -0.212 54.610 54.840 -0.030 0.000 0.831 148 L CB 1.201 43.280 42.059 0.033 0.000 1.253 148 L HN 0.592 nan 8.230 nan 0.000 0.406 149 Y N 1.846 122.327 120.300 0.301 0.000 2.662 149 Y HA 0.820 5.370 4.550 0.000 0.000 0.335 149 Y C 0.160 176.389 175.900 0.548 0.000 1.066 149 Y CA -0.775 57.555 58.100 0.384 0.000 1.116 149 Y CB 2.567 41.149 38.460 0.203 0.000 1.308 149 Y HN 0.461 nan 8.280 nan 0.000 0.502 150 T N 1.238 116.263 114.554 0.784 0.000 2.993 150 T HA 0.580 4.930 4.350 0.000 0.000 0.312 150 T C -1.569 173.485 174.700 0.590 0.000 1.115 150 T CA -0.804 61.659 62.100 0.606 0.000 1.027 150 T CB 0.753 69.885 68.868 0.440 0.000 1.116 150 T HN 0.710 nan 8.240 nan 0.000 0.464 151 S N 3.074 119.094 115.700 0.534 0.000 2.549 151 S HA 0.873 5.344 4.470 0.000 0.000 0.280 151 S C -0.838 173.920 174.600 0.264 0.000 1.109 151 S CA -0.977 57.489 58.200 0.444 0.000 0.905 151 S CB 1.722 65.253 63.200 0.551 0.000 1.081 151 S HN 0.885 nan 8.310 nan 0.000 0.477 152 N N -0.173 118.640 118.700 0.189 0.000 2.831 152 N HA 0.645 5.386 4.740 0.000 0.000 0.276 152 N C -2.801 172.760 175.510 0.086 0.000 1.416 152 N CA -2.139 50.965 53.050 0.090 0.000 0.799 152 N CB 0.175 38.703 38.487 0.069 0.000 1.554 152 N HN 0.228 nan 8.380 nan 0.000 0.541 153 P HA -0.291 nan 4.420 nan 0.000 0.219 153 P C 1.044 178.394 177.300 0.084 0.000 1.151 153 P CA 2.194 65.336 63.100 0.070 0.000 0.850 153 P CB 0.011 31.738 31.700 0.045 0.000 0.784 154 S N -2.023 113.721 115.700 0.073 0.000 2.383 154 S HA 0.018 4.488 4.470 0.000 0.000 0.227 154 S C 1.758 176.411 174.600 0.087 0.000 1.026 154 S CA 1.269 59.508 58.200 0.065 0.000 0.981 154 S CB -1.299 61.935 63.200 0.058 0.000 0.818 154 S HN 0.316 nan 8.310 nan 0.000 0.472 155 G N 1.186 110.057 108.800 0.118 0.000 2.154 155 G HA2 -0.198 3.762 3.960 0.000 0.000 0.186 155 G HA3 -0.198 3.762 3.960 0.000 0.000 0.186 155 G C -0.250 174.750 174.900 0.166 0.000 1.000 155 G CA -0.003 45.180 45.100 0.137 0.000 0.664 155 G HN 0.740 nan 8.290 nan 0.000 0.513 156 N N -0.211 118.587 118.700 0.164 0.000 2.456 156 N HA 0.722 5.462 4.740 0.000 0.000 0.296 156 N C -0.333 175.332 175.510 0.257 0.000 1.102 156 N CA -0.733 52.410 53.050 0.156 0.000 0.924 156 N CB 1.072 39.609 38.487 0.084 0.000 1.186 156 N HN 0.477 nan 8.380 nan 0.000 0.492 157 Y N -0.821 119.529 120.300 0.084 0.000 2.581 157 Y HA 0.663 5.213 4.550 0.000 0.000 0.345 157 Y C -1.094 174.880 175.900 0.123 0.000 1.036 157 Y CA -0.851 57.326 58.100 0.129 0.000 1.042 157 Y CB 1.417 39.903 38.460 0.044 0.000 1.289 157 Y HN 0.451 nan 8.280 nan 0.000 0.471 158 T N -0.744 113.970 114.554 0.267 0.000 2.853 158 T HA 0.732 5.082 4.350 0.000 0.000 0.311 158 T C -0.340 174.395 174.700 0.059 0.000 1.307 158 T CA -0.481 61.627 62.100 0.013 0.000 1.019 158 T CB 1.236 70.013 68.868 -0.152 0.000 1.264 158 T HN 1.324 nan 8.240 nan 0.000 0.497 159 G N -0.438 108.181 108.800 -0.302 0.000 2.425 159 G HA2 0.615 4.575 3.960 0.000 0.000 0.302 159 G HA3 0.615 4.575 3.960 0.000 0.000 0.302 159 G C -1.689 172.760 174.900 -0.752 0.000 1.159 159 G CA -0.928 43.896 45.100 -0.461 0.000 0.865 159 G HN 0.694 nan 8.290 nan 0.000 0.515 160 W N -0.350 120.839 121.300 -0.185 0.000 3.075 160 W HA 0.512 5.172 4.660 0.000 0.000 0.334 160 W C 0.826 177.242 176.519 -0.172 0.000 1.243 160 W CA -0.859 56.400 57.345 -0.143 0.000 1.170 160 W CB 2.218 31.612 29.460 -0.110 0.000 1.452 160 W HN 0.469 nan 8.180 nan 0.000 0.572 161 K N 1.029 121.476 120.400 0.078 0.000 2.244 161 K HA 0.521 4.841 4.320 0.000 0.000 0.200 161 K C 0.237 176.615 176.600 -0.370 0.000 1.052 161 K CA 0.607 56.808 56.287 -0.143 0.000 0.980 161 K CB 0.641 33.031 32.500 -0.184 0.000 0.838 161 K HN 0.304 nan 8.250 nan 0.000 0.481 162 A N 1.083 123.725 122.820 -0.297 0.000 2.517 162 A HA 0.673 4.993 4.320 0.000 0.000 0.297 162 A C -1.739 175.710 177.584 -0.227 0.000 1.050 162 A CA -0.582 51.266 52.037 -0.315 0.000 0.694 162 A CB 1.319 20.022 19.000 -0.494 0.000 1.277 162 A HN 0.098 nan 8.150 nan 0.000 0.400 163 I N 0.832 121.231 120.570 -0.284 0.000 2.984 163 I HA 0.700 4.870 4.170 0.000 0.000 0.303 163 I C -0.488 175.424 176.117 -0.341 0.000 1.381 163 I CA 0.366 61.371 61.300 -0.492 0.000 0.988 163 I CB 2.433 39.905 38.000 -0.880 0.000 1.307 163 I HN 1.120 nan 8.210 nan 0.000 0.460 164 S N 5.003 120.493 115.700 -0.351 0.000 2.599 164 S HA 0.978 5.448 4.470 0.000 0.000 0.287 164 S C -0.991 173.476 174.600 -0.222 0.000 1.105 164 S CA -0.297 57.766 58.200 -0.229 0.000 0.899 164 S CB 1.701 64.797 63.200 -0.174 0.000 1.100 164 S HN 1.489 nan 8.310 nan 0.000 0.482 165 V N -1.705 118.115 119.914 -0.157 0.000 3.049 165 V HA 1.014 5.134 4.120 0.000 0.000 0.309 165 V C 0.489 176.519 176.094 -0.107 0.000 1.148 165 V CA 0.181 62.401 62.300 -0.133 0.000 0.990 165 V CB 0.695 32.448 31.823 -0.118 0.000 1.039 165 V HN 2.330 nan 8.190 nan 0.000 0.430 166 G N 1.578 110.318 108.800 -0.100 0.000 2.501 166 G HA2 0.414 4.374 3.960 0.000 0.000 0.213 166 G HA3 0.414 4.374 3.960 0.000 0.000 0.213 166 G C 0.202 175.046 174.900 -0.093 0.000 1.158 166 G CA -0.094 44.953 45.100 -0.087 0.000 1.079 166 G HN 2.385 nan 8.290 nan 0.000 0.586 167 A N -0.107 122.668 122.820 -0.075 0.000 2.322 167 A HA 0.607 4.927 4.320 0.000 0.000 0.269 167 A C 1.071 178.617 177.584 -0.064 0.000 1.094 167 A CA 0.901 52.894 52.037 -0.073 0.000 0.807 167 A CB -0.043 18.936 19.000 -0.036 0.000 1.047 167 A HN 1.866 nan 8.150 nan 0.000 0.487 168 N N 0.285 118.949 118.700 -0.060 0.000 2.710 168 N HA -0.204 4.536 4.740 0.000 0.000 0.249 168 N C 1.028 176.502 175.510 -0.059 0.000 1.059 168 N CA 1.415 54.435 53.050 -0.049 0.000 0.720 168 N CB -1.895 36.572 38.487 -0.033 0.000 0.983 168 N HN 1.013 nan 8.380 nan 0.000 0.544 169 T N -4.415 110.094 114.554 -0.076 0.000 2.821 169 T HA -0.117 4.233 4.350 0.000 0.000 0.267 169 T C 1.871 176.523 174.700 -0.081 0.000 1.046 169 T CA 1.551 63.595 62.100 -0.092 0.000 1.139 169 T CB -0.153 68.647 68.868 -0.114 0.000 0.871 169 T HN 0.276 nan 8.240 nan 0.000 0.454 170 S N 1.710 117.372 115.700 -0.062 0.000 2.359 170 S HA -0.093 4.377 4.470 0.000 0.000 0.223 170 S C 2.468 177.045 174.600 -0.038 0.000 1.039 170 S CA 1.598 59.770 58.200 -0.046 0.000 1.042 170 S CB -1.059 62.122 63.200 -0.032 0.000 0.915 170 S HN 0.754 nan 8.310 nan 0.000 0.439 171 A N 1.553 124.353 122.820 -0.034 0.000 1.858 171 A HA 0.138 4.458 4.320 0.000 0.000 0.216 171 A C 2.530 180.096 177.584 -0.030 0.000 1.190 171 A CA 2.140 54.162 52.037 -0.025 0.000 0.617 171 A CB -1.587 17.401 19.000 -0.021 0.000 0.827 171 A HN 0.823 nan 8.150 nan 0.000 0.443 172 A N -1.402 121.392 122.820 -0.042 0.000 1.883 172 A HA -0.238 4.082 4.320 0.000 0.000 0.217 172 A C 2.164 179.713 177.584 -0.058 0.000 1.186 172 A CA 2.275 54.282 52.037 -0.049 0.000 0.624 172 A CB -0.593 18.367 19.000 -0.066 0.000 0.822 172 A HN 0.504 nan 8.150 nan 0.000 0.444 173 Q N -0.616 119.139 119.800 -0.076 0.000 2.061 173 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 173 Q C 2.194 178.172 176.000 -0.037 0.000 0.984 173 Q CA 2.419 58.172 55.803 -0.083 0.000 0.846 173 Q CB -1.085 27.593 28.738 -0.100 0.000 0.902 173 Q HN 0.604 nan 8.270 nan 0.000 0.421 174 T N 0.744 115.284 114.554 -0.023 0.000 2.635 174 T HA -0.152 4.198 4.350 0.000 0.000 0.267 174 T C 1.687 176.391 174.700 0.007 0.000 1.040 174 T CA 1.534 63.632 62.100 -0.003 0.000 1.156 174 T CB -0.342 68.525 68.868 -0.002 0.000 0.863 174 T HN 0.244 nan 8.240 nan 0.000 0.430 175 L N 0.288 121.511 121.223 0.001 0.000 2.131 175 L HA -0.063 4.278 4.340 0.000 0.000 0.210 175 L C 2.438 179.323 176.870 0.026 0.000 1.092 175 L CA 1.071 55.918 54.840 0.012 0.000 0.759 175 L CB -0.605 41.457 42.059 0.006 0.000 0.903 175 L HN 0.280 nan 8.230 nan 0.000 0.435 176 L N -0.851 120.381 121.223 0.016 0.000 2.072 176 L HA -0.181 4.159 4.340 0.000 0.000 0.205 176 L C 2.606 179.524 176.870 0.080 0.000 1.079 176 L CA 0.988 55.849 54.840 0.036 0.000 0.752 176 L CB -0.418 41.625 42.059 -0.027 0.000 0.906 176 L HN 0.283 nan 8.230 nan 0.000 0.436 177 Q N -0.289 119.544 119.800 0.054 0.000 2.291 177 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 177 Q C 2.253 178.303 176.000 0.085 0.000 0.976 177 Q CA 1.337 57.188 55.803 0.079 0.000 0.875 177 Q CB 0.087 28.857 28.738 0.053 0.000 0.927 177 Q HN 0.461 nan 8.270 nan 0.000 0.450 178 M N -0.567 119.072 119.600 0.066 0.000 2.248 178 M HA -0.090 4.390 4.480 0.000 0.000 0.265 178 M C 0.296 176.632 176.300 0.059 0.000 1.079 178 M CA 1.166 56.498 55.300 0.053 0.000 1.150 178 M CB 0.596 33.218 32.600 0.036 0.000 1.366 178 M HN 0.066 nan 8.290 nan 0.000 0.433 179 D N -1.393 119.053 120.400 0.077 0.000 2.469 179 D HA 0.057 4.697 4.640 0.000 0.000 0.215 179 D C -0.647 175.712 176.300 0.098 0.000 1.154 179 D CA -0.028 54.014 54.000 0.069 0.000 0.832 179 D CB 0.205 41.038 40.800 0.055 0.000 1.008 179 D HN 0.215 nan 8.370 nan 0.000 0.506 180 Y N 3.332 123.642 120.300 0.017 0.000 2.319 180 Y HA 0.213 4.763 4.550 0.000 0.000 0.328 180 Y C 0.056 175.969 175.900 0.021 0.000 1.133 180 Y CA -0.631 57.481 58.100 0.020 0.000 1.265 180 Y CB 0.586 39.061 38.460 0.026 0.000 1.218 180 Y HN -0.225 nan 8.280 nan 0.000 0.508 181 K N 3.886 123.818 120.400 -0.780 0.000 2.482 181 K HA 0.336 4.656 4.320 0.000 0.000 0.251 181 K C -0.392 175.767 176.600 -0.735 0.000 0.936 181 K CA -0.836 55.111 56.287 -0.565 0.000 0.791 181 K CB 1.904 34.253 32.500 -0.251 0.000 1.213 181 K HN 0.445 nan 8.250 nan 0.000 0.428 182 D N 2.298 122.425 120.400 -0.456 0.000 2.200 182 D HA -0.251 4.389 4.640 0.000 0.000 0.192 182 D C 0.738 176.943 176.300 -0.158 0.000 1.008 182 D CA 2.417 56.279 54.000 -0.231 0.000 0.872 182 D CB -0.166 40.596 40.800 -0.064 0.000 0.923 182 D HN 0.873 nan 8.370 nan 0.000 0.447 183 D N -0.895 119.421 120.400 -0.141 0.000 2.323 183 D HA -0.023 4.617 4.640 0.000 0.000 0.239 183 D C 0.690 176.942 176.300 -0.081 0.000 1.129 183 D CA -0.081 53.872 54.000 -0.078 0.000 0.865 183 D CB -0.454 40.314 40.800 -0.054 0.000 0.913 183 D HN 0.173 nan 8.370 nan 0.000 0.517 184 M N 0.304 119.823 119.600 -0.136 0.000 2.245 184 M HA 0.049 4.529 4.480 0.000 0.000 0.312 184 M C 0.705 176.992 176.300 -0.022 0.000 1.070 184 M CA 0.325 55.574 55.300 -0.085 0.000 1.162 184 M CB 0.651 33.194 32.600 -0.096 0.000 1.448 184 M HN -0.076 nan 8.290 nan 0.000 0.446 185 K N 1.130 121.527 120.400 -0.005 0.000 2.281 185 K HA 0.308 4.628 4.320 0.000 0.000 0.242 185 K C 0.412 177.020 176.600 0.014 0.000 0.971 185 K CA -0.442 55.848 56.287 0.005 0.000 0.834 185 K CB 1.743 34.248 32.500 0.008 0.000 1.181 185 K HN 0.532 nan 8.250 nan 0.000 0.435 186 V N 2.683 122.597 119.914 0.000 0.000 2.233 186 V HA -0.347 3.774 4.120 0.000 0.000 0.252 186 V C 1.388 177.513 176.094 0.051 0.000 1.063 186 V CA 2.690 64.993 62.300 0.005 0.000 1.032 186 V CB -0.535 31.281 31.823 -0.012 0.000 0.645 186 V HN 0.806 nan 8.190 nan 0.000 0.446 187 D N -0.545 119.889 120.400 0.055 0.000 2.178 187 D HA -0.159 4.481 4.640 0.000 0.000 0.201 187 D C 1.832 178.172 176.300 0.066 0.000 0.980 187 D CA 1.214 55.258 54.000 0.073 0.000 0.842 187 D CB -0.231 40.602 40.800 0.054 0.000 0.948 187 D HN 0.480 nan 8.370 nan 0.000 0.472 188 D N 0.240 120.670 120.400 0.049 0.000 2.084 188 D HA -0.109 4.531 4.640 0.000 0.000 0.194 188 D C 2.151 178.493 176.300 0.070 0.000 0.990 188 D CA 1.316 55.343 54.000 0.045 0.000 0.826 188 D CB -0.514 40.300 40.800 0.024 0.000 0.971 188 D HN 0.176 nan 8.370 nan 0.000 0.453 189 A N 0.916 123.784 122.820 0.080 0.000 1.908 189 A HA -0.171 4.149 4.320 0.000 0.000 0.218 189 A C 2.415 180.069 177.584 0.116 0.000 1.181 189 A CA 1.054 53.153 52.037 0.103 0.000 0.627 189 A CB -0.846 18.205 19.000 0.085 0.000 0.818 189 A HN 0.217 nan 8.150 nan 0.000 0.445 190 I N -0.842 119.814 120.570 0.144 0.000 2.194 190 I HA -0.300 3.870 4.170 0.000 0.000 0.246 190 I C 2.623 178.859 176.117 0.199 0.000 1.093 190 I CA 2.011 63.466 61.300 0.259 0.000 1.355 190 I CB -0.350 37.814 38.000 0.272 0.000 1.046 190 I HN 0.528 nan 8.210 nan 0.000 0.413 191 E N 0.993 121.261 120.200 0.113 0.000 2.046 191 E HA -0.208 4.142 4.350 0.000 0.000 0.190 191 E C 2.396 179.040 176.600 0.073 0.000 0.982 191 E CA 0.749 57.191 56.400 0.070 0.000 0.800 191 E CB 0.007 29.735 29.700 0.046 0.000 0.756 191 E HN 0.407 nan 8.360 nan 0.000 0.449 192 L N 0.425 121.697 121.223 0.081 0.000 2.081 192 L HA -0.237 4.103 4.340 0.000 0.000 0.212 192 L C 2.372 179.287 176.870 0.074 0.000 1.080 192 L CA 1.454 56.340 54.840 0.076 0.000 0.754 192 L CB -0.372 41.746 42.059 0.099 0.000 0.893 192 L HN 0.218 nan 8.230 nan 0.000 0.433 193 A N 0.143 123.022 122.820 0.099 0.000 1.835 193 A HA -0.233 4.087 4.320 0.000 0.000 0.215 193 A C 2.118 179.769 177.584 0.113 0.000 1.199 193 A CA 1.762 53.860 52.037 0.101 0.000 0.615 193 A CB -0.932 18.155 19.000 0.146 0.000 0.838 193 A HN 0.461 nan 8.150 nan 0.000 0.444 194 L N -0.669 120.637 121.223 0.138 0.000 2.079 194 L HA -0.233 4.107 4.340 0.000 0.000 0.210 194 L C 2.612 179.505 176.870 0.038 0.000 1.081 194 L CA 1.441 56.324 54.840 0.071 0.000 0.752 194 L CB -0.507 41.546 42.059 -0.010 0.000 0.896 194 L HN 0.322 nan 8.230 nan 0.000 0.433 195 K N -0.325 120.097 120.400 0.037 0.000 2.002 195 K HA -0.100 4.220 4.320 0.000 0.000 0.209 195 K C 2.103 178.716 176.600 0.022 0.000 1.048 195 K CA 1.816 58.118 56.287 0.025 0.000 0.930 195 K CB -0.850 31.666 32.500 0.027 0.000 0.714 195 K HN 0.305 nan 8.250 nan 0.000 0.438 196 T N 3.028 117.597 114.554 0.025 0.000 2.635 196 T HA -0.138 4.213 4.350 0.000 0.000 0.267 196 T C 2.145 176.849 174.700 0.007 0.000 1.040 196 T CA 1.292 63.400 62.100 0.012 0.000 1.156 196 T CB -0.425 68.446 68.868 0.004 0.000 0.863 196 T HN 0.089 nan 8.240 nan 0.000 0.430 197 L N 0.823 122.054 121.223 0.014 0.000 1.990 197 L HA -0.186 4.154 4.340 0.000 0.000 0.213 197 L C 2.928 179.803 176.870 0.008 0.000 1.072 197 L CA 1.492 56.338 54.840 0.010 0.000 0.755 197 L CB -0.814 41.260 42.059 0.026 0.000 0.889 197 L HN 0.295 nan 8.230 nan 0.000 0.432 198 S N -0.505 115.202 115.700 0.012 0.000 2.407 198 S HA -0.238 4.232 4.470 0.000 0.000 0.235 198 S C 1.912 176.515 174.600 0.005 0.000 1.036 198 S CA 1.639 59.844 58.200 0.008 0.000 1.013 198 S CB -0.076 63.130 63.200 0.009 0.000 0.820 198 S HN 0.356 nan 8.310 nan 0.000 0.476 199 K N 0.308 120.710 120.400 0.005 0.000 2.262 199 K HA 0.040 4.360 4.320 0.000 0.000 0.200 199 K C 1.250 177.849 176.600 -0.001 0.000 1.049 199 K CA 0.955 57.243 56.287 0.003 0.000 0.979 199 K CB 0.054 32.556 32.500 0.003 0.000 0.773 199 K HN 0.590 nan 8.250 nan 0.000 0.474 203 D N 0.754 121.153 120.400 -0.001 0.000 2.348 203 D HA 0.103 4.743 4.640 0.000 0.000 0.211 203 D C 1.500 177.800 176.300 0.000 0.000 0.998 203 D CA 0.565 54.566 54.000 0.001 0.000 0.873 203 D CB 0.553 41.355 40.800 0.004 0.000 0.925 203 D HN 0.320 nan 8.370 nan 0.000 0.524 204 S N 0.433 116.132 115.700 -0.001 0.000 2.306 204 S HA 0.088 4.558 4.470 0.000 0.000 0.173 204 S C 0.604 175.204 174.600 0.000 0.000 1.105 204 S CA 0.081 58.280 58.200 -0.002 0.000 1.383 204 S CB 0.362 63.560 63.200 -0.004 0.000 0.808 204 S HN 0.081 nan 8.310 nan 0.000 0.424 205 L N 2.886 124.118 121.223 0.014 0.000 2.470 205 L HA 0.386 4.726 4.340 0.000 0.000 0.253 205 L C -0.526 176.365 176.870 0.034 0.000 1.163 205 L CA -0.081 54.769 54.840 0.016 0.000 0.932 205 L CB 0.377 42.443 42.059 0.012 0.000 1.213 205 L HN 0.393 nan 8.230 nan 0.000 0.485 206 T N -1.001 113.577 114.554 0.041 0.000 2.899 206 T HA 0.190 4.540 4.350 0.000 0.000 0.284 206 T C 1.236 175.997 174.700 0.101 0.000 1.004 206 T CA 0.070 62.232 62.100 0.102 0.000 1.043 206 T CB 0.636 69.561 68.868 0.094 0.000 1.013 206 T HN 0.449 nan 8.240 nan 0.000 0.518 207 Y N 1.224 121.514 120.300 -0.017 0.000 2.224 207 Y HA -0.114 4.436 4.550 0.000 0.000 0.289 207 Y C 1.830 177.729 175.900 -0.002 0.000 1.146 207 Y CA 1.368 59.459 58.100 -0.015 0.000 1.182 207 Y CB -1.267 37.185 38.460 -0.013 0.000 0.983 207 Y HN 0.721 nan 8.280 nan 0.000 0.524 208 D N 0.844 120.603 120.400 -1.068 0.000 2.403 208 D HA -0.183 4.457 4.640 0.000 0.000 0.227 208 D C 0.889 176.995 176.300 -0.324 0.000 0.995 208 D CA 0.753 54.263 54.000 -0.817 0.000 0.928 208 D CB -0.334 40.035 40.800 -0.719 0.000 0.887 208 D HN 0.540 nan 8.370 nan 0.000 0.529 209 R N -0.432 119.950 120.500 -0.197 0.000 2.596 209 R HA 0.407 4.747 4.340 0.000 0.000 0.369 209 R C -0.219 176.049 176.300 -0.053 0.000 1.042 209 R CA -0.220 55.820 56.100 -0.100 0.000 1.120 209 R CB 0.938 31.198 30.300 -0.066 0.000 1.353 209 R HN 0.089 nan 8.270 nan 0.000 0.564 210 L N 0.059 121.254 121.223 -0.045 0.000 2.350 210 L HA 0.501 4.841 4.340 0.000 0.000 0.260 210 L C -0.588 176.298 176.870 0.026 0.000 1.015 210 L CA -0.832 54.014 54.840 0.011 0.000 0.821 210 L CB 2.654 44.739 42.059 0.045 0.000 1.370 210 L HN -0.038 nan 8.230 nan 0.000 0.416 211 E N 1.060 121.288 120.200 0.047 0.000 2.272 211 E HA 0.537 4.887 4.350 0.000 0.000 0.269 211 E C -1.831 174.810 176.600 0.069 0.000 0.877 211 E CA -0.536 55.881 56.400 0.029 0.000 0.755 211 E CB 3.040 32.715 29.700 -0.042 0.000 1.192 211 E HN 0.217 nan 8.360 nan 0.000 0.422 212 F N 1.390 121.205 119.950 -0.224 0.000 2.578 212 F HA 0.716 5.243 4.527 0.000 0.000 0.311 212 F C -1.151 174.288 175.800 -0.603 0.000 1.094 212 F CA -0.393 57.322 58.000 -0.475 0.000 0.923 212 F CB 1.988 40.564 39.000 -0.707 0.000 1.230 212 F HN 0.538 nan 8.300 nan 0.000 0.450 213 A N 1.811 124.128 122.820 -0.837 0.000 2.574 213 A HA 0.774 5.094 4.320 0.000 0.000 0.297 213 A C -1.200 176.123 177.584 -0.435 0.000 1.062 213 A CA -0.385 51.375 52.037 -0.462 0.000 0.686 213 A CB 1.589 20.443 19.000 -0.242 0.000 1.285 213 A HN 0.848 nan 8.150 nan 0.000 0.403 214 T N -0.939 113.551 114.554 -0.106 0.000 2.912 214 T HA 0.703 5.053 4.350 0.000 0.000 0.299 214 T C -0.829 173.848 174.700 -0.037 0.000 1.052 214 T CA -0.342 61.731 62.100 -0.045 0.000 0.996 214 T CB 1.009 69.965 68.868 0.147 0.000 1.070 214 T HN 0.523 nan 8.240 nan 0.000 0.465 215 I N 3.027 123.579 120.570 -0.030 0.000 2.460 215 I HA 0.406 4.576 4.170 0.000 0.000 0.277 215 I C 0.742 176.887 176.117 0.046 0.000 1.057 215 I CA -0.667 60.658 61.300 0.041 0.000 1.179 215 I CB 0.643 38.734 38.000 0.151 0.000 1.329 215 I HN 0.518 nan 8.210 nan 0.000 0.478 216 R N 2.614 123.142 120.500 0.046 0.000 3.149 216 R HA 0.777 5.117 4.340 0.000 0.000 0.213 216 R C 0.726 177.114 176.300 0.146 0.000 1.639 216 R CA -0.161 55.976 56.100 0.061 0.000 0.930 216 R CB 0.822 31.149 30.300 0.045 0.000 2.313 216 R HN 0.521 nan 8.270 nan 0.000 0.533 217 A N -0.300 122.545 122.820 0.041 0.000 1.853 217 A HA 0.082 4.402 4.320 0.000 0.000 0.204 217 A C 1.008 178.601 177.584 0.015 0.000 1.724 217 A CA 0.056 52.110 52.037 0.029 0.000 1.105 217 A CB -0.227 18.790 19.000 0.029 0.000 1.101 217 A HN 0.707 nan 8.150 nan 0.000 0.495 218 N N 0.602 119.308 118.700 0.010 0.000 2.466 218 N HA 0.043 4.783 4.740 0.000 0.000 0.211 218 N C 0.597 176.100 175.510 -0.011 0.000 1.256 218 N CA 0.714 53.763 53.050 -0.002 0.000 0.840 218 N CB -0.113 38.370 38.487 -0.006 0.000 1.079 218 N HN 0.572 nan 8.380 nan 0.000 0.466 219 E N -0.229 119.962 120.200 -0.015 0.000 3.259 219 E HA -0.350 4.000 4.350 0.000 0.000 0.332 219 E C -1.067 175.508 176.600 -0.043 0.000 1.477 219 E CA 1.566 57.950 56.400 -0.027 0.000 1.742 219 E CB -0.632 29.065 29.700 -0.006 0.000 1.842 219 E HN 0.384 nan 8.360 nan 0.000 0.499 220 Y N 0.295 120.600 120.300 0.009 0.000 2.393 220 Y HA 0.246 4.796 4.550 0.000 0.000 0.320 220 Y C -1.424 174.517 175.900 0.069 0.000 1.241 220 Y CA -0.820 57.302 58.100 0.036 0.000 1.122 220 Y CB 1.041 39.520 38.460 0.030 0.000 1.322 220 Y HN 0.436 nan 8.280 nan 0.000 0.441 221 Q N 6.068 125.862 119.800 -0.010 0.000 2.271 221 Q HA 0.376 4.716 4.340 0.000 0.000 0.258 221 Q C -1.442 174.275 176.000 -0.472 0.000 0.936 221 Q CA -0.790 54.915 55.803 -0.162 0.000 0.909 221 Q CB 1.882 30.632 28.738 0.020 0.000 1.253 221 Q HN 0.558 nan 8.270 nan 0.000 0.440 222 K N 4.168 124.351 120.400 -0.361 0.000 2.578 222 K HA 0.345 4.665 4.320 0.000 0.000 0.250 222 K C -1.541 175.122 176.600 0.106 0.000 0.955 222 K CA -0.672 55.464 56.287 -0.252 0.000 0.825 222 K CB 0.911 33.162 32.500 -0.416 0.000 1.151 222 K HN 0.444 nan 8.250 nan 0.000 0.432 223 I N 5.635 126.279 120.570 0.124 0.000 2.304 223 I HA 0.265 4.435 4.170 0.000 0.000 0.291 223 I C -0.118 176.211 176.117 0.353 0.000 1.018 223 I CA -0.149 61.257 61.300 0.177 0.000 1.260 223 I CB 0.420 38.456 38.000 0.060 0.000 1.390 223 I HN 0.479 nan 8.210 nan 0.000 0.475 224 F N 5.164 125.147 119.950 0.055 0.000 2.553 224 F HA 0.170 4.697 4.527 0.000 0.000 0.356 224 F C 1.089 176.925 175.800 0.060 0.000 1.142 224 F CA -0.597 57.448 58.000 0.075 0.000 1.322 224 F CB 0.514 39.593 39.000 0.131 0.000 1.126 224 F HN 0.353 nan 8.300 nan 0.000 0.599 225 K N 3.157 123.691 120.400 0.223 0.000 2.109 225 K HA 0.215 4.535 4.320 0.000 0.000 0.243 225 K C -1.843 174.857 176.600 0.167 0.000 1.006 225 K CA -1.544 54.829 56.287 0.144 0.000 0.917 225 K CB 0.572 33.124 32.500 0.086 0.000 1.081 225 K HN 0.174 nan 8.250 nan 0.000 0.468 226 P HA -0.284 nan 4.420 nan 0.000 0.217 226 P C 1.261 178.708 177.300 0.245 0.000 1.162 226 P CA 1.531 64.779 63.100 0.247 0.000 0.901 226 P CB 0.245 32.086 31.700 0.235 0.000 0.793 227 Q N -0.021 119.846 119.800 0.111 0.000 2.119 227 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 227 Q C 1.959 177.957 176.000 -0.004 0.000 0.972 227 Q CA 1.690 57.493 55.803 0.001 0.000 0.847 227 Q CB -0.732 27.996 28.738 -0.017 0.000 0.903 227 Q HN 0.326 nan 8.270 nan 0.000 0.433 228 E N -0.330 119.889 120.200 0.033 0.000 2.110 228 E HA -0.154 4.196 4.350 0.000 0.000 0.193 228 E C 1.913 178.573 176.600 0.100 0.000 0.988 228 E CA 1.212 57.610 56.400 -0.003 0.000 0.804 228 E CB -0.124 29.524 29.700 -0.086 0.000 0.745 228 E HN 0.447 nan 8.360 nan 0.000 0.458 229 I N 1.038 121.722 120.570 0.189 0.000 2.353 229 I HA -0.209 3.961 4.170 0.000 0.000 0.248 229 I C 2.563 178.712 176.117 0.053 0.000 1.119 229 I CA 0.856 62.245 61.300 0.149 0.000 1.417 229 I CB -0.119 37.991 38.000 0.182 0.000 1.078 229 I HN 0.005 nan 8.210 nan 0.000 0.421 230 K N 0.908 121.321 120.400 0.021 0.000 2.097 230 K HA -0.199 4.121 4.320 0.000 0.000 0.206 230 K C 1.531 178.056 176.600 -0.125 0.000 1.049 230 K CA 1.615 57.806 56.287 -0.160 0.000 0.933 230 K CB 0.082 32.276 32.500 -0.511 0.000 0.717 230 K HN 0.221 nan 8.250 nan 0.000 0.442 231 D N 0.852 121.198 120.400 -0.089 0.000 2.075 231 D HA -0.169 4.471 4.640 0.000 0.000 0.196 231 D C 1.822 178.085 176.300 -0.062 0.000 0.985 231 D CA 0.932 54.886 54.000 -0.076 0.000 0.834 231 D CB -0.396 40.362 40.800 -0.069 0.000 0.987 231 D HN 0.162 nan 8.370 nan 0.000 0.452 232 I N 0.637 121.178 120.570 -0.049 0.000 2.300 232 I HA -0.247 3.923 4.170 0.000 0.000 0.252 232 I C 1.939 178.002 176.117 -0.090 0.000 1.119 232 I CA 0.888 62.152 61.300 -0.059 0.000 1.384 232 I CB -0.083 37.883 38.000 -0.057 0.000 1.062 232 I HN -0.063 nan 8.210 nan 0.000 0.426 233 L N -0.843 120.325 121.223 -0.090 0.000 2.217 233 L HA -0.086 4.254 4.340 0.000 0.000 0.211 233 L C 2.224 179.063 176.870 -0.052 0.000 1.107 233 L CA 1.348 56.143 54.840 -0.075 0.000 0.783 233 L CB -0.353 41.681 42.059 -0.042 0.000 0.919 233 L HN 0.139 nan 8.230 nan 0.000 0.442 234 V N -1.102 118.780 119.914 -0.054 0.000 2.331 234 V HA -0.138 3.982 4.120 0.000 0.000 0.242 234 V C 2.498 178.571 176.094 -0.035 0.000 1.034 234 V CA 1.006 63.280 62.300 -0.044 0.000 1.027 234 V CB -0.602 31.190 31.823 -0.052 0.000 0.667 234 V HN 0.296 nan 8.190 nan 0.000 0.457 235 K N 1.412 121.791 120.400 -0.036 0.000 2.001 235 K HA -0.205 4.115 4.320 0.000 0.000 0.214 235 K C 2.231 178.819 176.600 -0.020 0.000 1.050 235 K CA 2.310 58.581 56.287 -0.026 0.000 0.934 235 K CB -1.870 30.616 32.500 -0.023 0.000 0.718 235 K HN 0.676 nan 8.250 nan 0.000 0.443 236 T N -1.596 112.944 114.554 -0.024 0.000 2.969 236 T HA -0.037 4.313 4.350 0.000 0.000 0.271 236 T C 1.180 175.872 174.700 -0.013 0.000 1.127 236 T CA 1.195 63.286 62.100 -0.016 0.000 1.102 236 T CB -0.657 68.196 68.868 -0.026 0.000 0.855 236 T HN 0.512 nan 8.240 nan 0.000 0.536 237 G N 0.650 109.440 108.800 -0.017 0.000 2.325 237 G HA2 -0.132 3.828 3.960 0.000 0.000 0.248 237 G HA3 -0.132 3.828 3.960 0.000 0.000 0.248 237 G C 0.288 175.181 174.900 -0.011 0.000 1.108 237 G CA 0.040 45.132 45.100 -0.012 0.000 0.881 237 G HN 0.602 nan 8.290 nan 0.000 0.494 238 I N -0.505 120.056 120.570 -0.015 0.000 4.655 238 I HA 0.073 4.243 4.170 0.000 0.000 0.333 238 I C 1.401 177.512 176.117 -0.009 0.000 1.312 238 I CA 0.296 61.590 61.300 -0.010 0.000 1.270 238 I CB 0.166 38.159 38.000 -0.011 0.000 1.318 238 I HN 0.314 nan 8.210 nan 0.000 0.456 239 T N 0.000 114.544 114.554 -0.017 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 239 T CB 0.000 68.858 68.868 -0.018 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658