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 3gex_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGMVSKG EELFGGIVPI LVELEGDVNG HKFSVSGEGE GDATYGKLTL DATA SEQUENCE KFICTTGKLP VPWPTLVTTL XXXVQCFSRY PDHMKQHDFF KSVMPEGYVQ DATA SEQUENCE ERTIFFKDDG NYKTRAEVKF EGDTLVNRIE LKGIDFKEDG NILGHKLEYN DATA SEQUENCE YISHNVYITA DKQKNGIKAN FKARHNITDG SVQLADHYQQ NTPIGDGPVI DATA SEQUENCE LPDNHYLSTQ SALSKDPNEK RDHMVLLEFV TAAGIT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.393 176.870 -0.795 0.000 1.165 -4 L CA 0.000 54.451 54.840 -0.648 0.000 0.813 -4 L CB 0.000 41.833 42.059 -0.376 0.000 0.961 -3 Y N 4.523 124.618 120.300 -0.341 0.000 2.468 -3 Y HA 0.760 5.311 4.550 0.001 0.000 0.342 -3 Y C -0.717 174.914 175.900 -0.448 0.000 1.021 -3 Y CA -0.835 57.119 58.100 -0.244 0.000 1.079 -3 Y CB 1.937 40.335 38.460 -0.103 0.000 1.226 -3 Y HN 0.379 nan 8.280 nan 0.000 0.460 -2 F N 1.581 121.630 119.950 0.167 0.000 2.507 -2 F HA 0.343 4.870 4.527 0.001 0.000 0.328 -2 F C 0.809 176.652 175.800 0.072 0.000 1.136 -2 F CA -0.862 57.190 58.000 0.087 0.000 0.930 -2 F CB 1.964 40.995 39.000 0.052 0.000 1.166 -2 F HN 0.433 nan 8.300 nan 0.000 0.436 -1 Q N 2.006 121.924 119.800 0.197 0.000 2.389 -1 Q HA 0.235 4.576 4.340 0.001 0.000 0.204 -1 Q C 1.134 177.195 176.000 0.101 0.000 0.944 -1 Q CA 0.688 56.561 55.803 0.117 0.000 0.908 -1 Q CB -0.012 28.767 28.738 0.068 0.000 1.002 -1 Q HN 0.972 nan 8.270 nan 0.000 0.493 0 G N 1.190 110.065 108.800 0.124 0.000 2.758 0 G HA2 -0.205 3.756 3.960 0.001 0.000 0.686 0 G HA3 -0.205 3.756 3.960 0.001 0.000 0.686 0 G C -0.352 174.575 174.900 0.045 0.000 1.389 0 G CA -0.585 44.556 45.100 0.069 0.000 0.845 0 G HN 0.026 nan 8.290 nan 0.000 0.572 1 M N 0.417 120.029 119.600 0.020 0.000 2.219 1 M HA 0.405 4.885 4.480 0.001 0.000 0.353 1 M C 0.900 177.198 176.300 -0.003 0.000 1.304 1 M CA -0.349 54.956 55.300 0.007 0.000 1.115 1 M CB 0.453 33.049 32.600 -0.006 0.000 1.664 1 M HN 1.275 nan 8.290 nan 0.000 0.459 2 V N 1.562 121.475 119.914 -0.003 0.000 2.459 2 V HA 0.714 4.834 4.120 0.001 0.000 0.295 2 V C 0.301 176.385 176.094 -0.018 0.000 1.029 2 V CA -0.930 61.364 62.300 -0.010 0.000 0.874 2 V CB 1.145 32.967 31.823 -0.003 0.000 0.985 2 V HN 0.932 nan 8.190 nan 0.000 0.438 3 S N 3.249 118.933 115.700 -0.025 0.000 2.632 3 S HA 0.321 4.791 4.470 0.001 0.000 0.267 3 S C 0.965 175.548 174.600 -0.029 0.000 1.276 3 S CA 0.064 58.246 58.200 -0.030 0.000 0.998 3 S CB 1.322 64.498 63.200 -0.040 0.000 0.953 3 S HN 0.983 nan 8.310 nan 0.000 0.547 4 K N 1.400 121.775 120.400 -0.041 0.000 2.063 4 K HA -0.108 4.213 4.320 0.001 0.000 0.208 4 K C 2.081 178.642 176.600 -0.066 0.000 1.048 4 K CA 1.602 57.850 56.287 -0.064 0.000 0.928 4 K CB -1.226 31.229 32.500 -0.075 0.000 0.713 4 K HN 0.838 nan 8.250 nan 0.000 0.442 5 G N 1.021 109.805 108.800 -0.027 0.000 2.480 5 G HA2 -0.331 3.630 3.960 0.001 0.000 0.216 5 G HA3 -0.331 3.630 3.960 0.001 0.000 0.216 5 G C 1.349 176.349 174.900 0.166 0.000 1.200 5 G CA 1.073 46.205 45.100 0.053 0.000 0.782 5 G HN 0.529 nan 8.290 nan 0.000 0.554 6 E N 0.210 120.465 120.200 0.092 0.000 2.085 6 E HA -0.213 4.137 4.350 0.001 0.000 0.194 6 E C 2.294 178.978 176.600 0.140 0.000 0.994 6 E CA 1.406 57.875 56.400 0.115 0.000 0.801 6 E CB -0.189 29.521 29.700 0.018 0.000 0.743 6 E HN 0.622 nan 8.360 nan 0.000 0.453 7 E N 0.142 120.369 120.200 0.045 0.000 2.153 7 E HA -0.173 4.178 4.350 0.001 0.000 0.194 7 E C 2.074 178.653 176.600 -0.036 0.000 0.988 7 E CA 0.778 57.181 56.400 0.004 0.000 0.811 7 E CB -0.050 29.629 29.700 -0.034 0.000 0.746 7 E HN 0.334 nan 8.360 nan 0.000 0.466 8 L N -0.341 120.810 121.223 -0.120 0.000 2.353 8 L HA -0.113 4.227 4.340 0.001 0.000 0.220 8 L C 1.042 177.691 176.870 -0.368 0.000 1.133 8 L CA 0.598 55.215 54.840 -0.371 0.000 0.798 8 L CB -0.080 41.510 42.059 -0.781 0.000 0.922 8 L HN 0.185 nan 8.230 nan 0.000 0.445 9 F N -1.329 118.640 119.950 0.031 0.000 2.653 9 F HA 0.243 4.770 4.527 0.001 0.000 0.304 9 F C 2.108 177.953 175.800 0.074 0.000 1.092 9 F CA -0.025 58.022 58.000 0.079 0.000 1.279 9 F CB -0.154 38.855 39.000 0.015 0.000 1.044 9 F HN -0.106 nan 8.300 nan 0.000 0.564 10 G N 0.387 109.278 108.800 0.153 0.000 2.432 10 G HA2 0.070 4.031 3.960 0.001 0.000 0.219 10 G HA3 0.070 4.031 3.960 0.001 0.000 0.219 10 G C 1.120 176.081 174.900 0.102 0.000 1.135 10 G CA 0.869 46.030 45.100 0.100 0.000 0.767 10 G HN 0.467 nan 8.290 nan 0.000 0.550 11 G N -0.887 107.981 108.800 0.115 0.000 3.119 11 G HA2 0.498 4.459 3.960 0.001 0.000 0.206 11 G HA3 0.498 4.459 3.960 0.001 0.000 0.206 11 G C -0.581 174.422 174.900 0.171 0.000 1.313 11 G CA -0.844 44.330 45.100 0.122 0.000 1.010 11 G HN 0.008 nan 8.290 nan 0.000 0.578 12 I N 1.307 121.962 120.570 0.143 0.000 2.396 12 I HA 0.250 4.421 4.170 0.001 0.000 0.289 12 I C -0.240 175.957 176.117 0.134 0.000 1.056 12 I CA -0.083 61.300 61.300 0.139 0.000 1.365 12 I CB 0.716 38.767 38.000 0.086 0.000 1.407 12 I HN -0.136 nan 8.210 nan 0.000 0.509 13 V N 8.986 129.012 119.914 0.187 0.000 2.417 13 V HA 0.342 4.462 4.120 0.001 0.000 0.291 13 V C -2.086 174.056 176.094 0.081 0.000 1.024 13 V CA -1.740 60.678 62.300 0.196 0.000 0.861 13 V CB 1.884 33.942 31.823 0.393 0.000 0.985 13 V HN 0.592 nan 8.190 nan 0.000 0.436 14 P HA 0.362 nan 4.420 nan 0.000 0.271 14 P C -0.829 176.452 177.300 -0.032 0.000 1.218 14 P CA 0.069 63.158 63.100 -0.018 0.000 0.780 14 P CB 1.003 32.700 31.700 -0.005 0.000 0.901 15 I N 2.513 123.033 120.570 -0.085 0.000 2.545 15 I HA 0.401 4.571 4.170 0.001 0.000 0.292 15 I C -0.149 175.926 176.117 -0.070 0.000 1.040 15 I CA -0.903 60.351 61.300 -0.077 0.000 1.068 15 I CB 1.846 39.760 38.000 -0.143 0.000 1.251 15 I HN 0.070 nan 8.210 nan 0.000 0.424 16 L N 6.249 127.450 121.223 -0.035 0.000 2.385 16 L HA 0.685 5.026 4.340 0.001 0.000 0.273 16 L C -1.009 175.880 176.870 0.031 0.000 0.990 16 L CA -0.910 53.919 54.840 -0.017 0.000 0.821 16 L CB 2.258 44.310 42.059 -0.011 0.000 1.279 16 L HN 0.229 nan 8.230 nan 0.000 0.412 17 V N 1.977 121.934 119.914 0.073 0.000 2.540 17 V HA 0.538 4.658 4.120 0.001 0.000 0.302 17 V C -0.623 175.564 176.094 0.156 0.000 1.035 17 V CA -0.649 61.746 62.300 0.159 0.000 0.873 17 V CB 2.181 34.211 31.823 0.345 0.000 0.992 17 V HN 0.639 nan 8.190 nan 0.000 0.428 18 E N 4.260 124.533 120.200 0.123 0.000 2.260 18 E HA 0.518 4.869 4.350 0.001 0.000 0.266 18 E C -1.398 175.248 176.600 0.076 0.000 0.887 18 E CA -0.424 56.035 56.400 0.098 0.000 0.777 18 E CB 3.119 32.854 29.700 0.059 0.000 1.205 18 E HN 0.636 nan 8.360 nan 0.000 0.414 19 L N 1.893 123.159 121.223 0.072 0.000 2.386 19 L HA 0.470 4.810 4.340 0.001 0.000 0.271 19 L C -0.869 175.961 176.870 -0.067 0.000 0.993 19 L CA -0.543 54.304 54.840 0.012 0.000 0.819 19 L CB 1.504 43.584 42.059 0.036 0.000 1.294 19 L HN 0.215 nan 8.230 nan 0.000 0.414 20 E N 3.674 123.791 120.200 -0.139 0.000 2.158 20 E HA 0.611 4.962 4.350 0.001 0.000 0.271 20 E C -0.566 175.784 176.600 -0.418 0.000 0.911 20 E CA -0.450 55.806 56.400 -0.240 0.000 0.767 20 E CB 2.081 31.691 29.700 -0.150 0.000 1.120 20 E HN 0.811 nan 8.360 nan 0.000 0.405 21 G N 1.371 109.676 108.800 -0.824 0.000 2.574 21 G HA2 0.481 4.442 3.960 0.001 0.000 0.299 21 G HA3 0.481 4.442 3.960 0.001 0.000 0.299 21 G C -1.295 173.101 174.900 -0.841 0.000 1.298 21 G CA -0.438 44.008 45.100 -1.090 0.000 0.952 21 G HN 0.326 nan 8.290 nan 0.000 0.477 22 D N 0.519 120.690 120.400 -0.382 0.000 2.602 22 D HA 0.376 5.017 4.640 0.001 0.000 0.245 22 D C -1.241 175.089 176.300 0.049 0.000 1.325 22 D CA -0.236 53.705 54.000 -0.099 0.000 0.952 22 D CB 1.955 42.709 40.800 -0.076 0.000 1.317 22 D HN 0.168 nan 8.370 nan 0.000 0.577 23 V N 4.553 124.581 119.914 0.189 0.000 2.350 23 V HA 0.307 4.427 4.120 0.001 0.000 0.285 23 V C 0.327 176.549 176.094 0.214 0.000 1.014 23 V CA -0.792 61.609 62.300 0.168 0.000 0.831 23 V CB 1.079 32.912 31.823 0.016 0.000 1.000 23 V HN 0.669 nan 8.190 nan 0.000 0.433 24 N N 4.006 122.836 118.700 0.217 0.000 2.708 24 N HA -0.213 4.527 4.740 0.001 0.000 0.249 24 N C 1.181 176.721 175.510 0.051 0.000 1.097 24 N CA 1.828 54.988 53.050 0.183 0.000 0.710 24 N CB -1.060 37.583 38.487 0.259 0.000 1.032 24 N HN 1.465 nan 8.380 nan 0.000 0.551 25 G N -1.881 106.934 108.800 0.024 0.000 2.179 25 G HA2 -0.337 3.623 3.960 0.001 0.000 0.260 25 G HA3 -0.337 3.623 3.960 0.001 0.000 0.260 25 G C -0.253 174.575 174.900 -0.121 0.000 0.977 25 G CA 0.381 45.440 45.100 -0.069 0.000 0.641 25 G HN 0.673 nan 8.290 nan 0.000 0.533 26 H N 1.547 120.646 119.070 0.048 0.000 2.934 26 H HA 0.307 4.864 4.556 0.001 0.000 0.273 26 H C 0.547 175.963 175.328 0.147 0.000 1.121 26 H CA 0.233 56.324 56.048 0.070 0.000 1.451 26 H CB 0.540 30.324 29.762 0.036 0.000 1.469 26 H HN 0.336 nan 8.280 nan 0.000 0.476 27 K N 3.904 124.411 120.400 0.179 0.000 2.143 27 K HA 0.368 4.689 4.320 0.001 0.000 0.272 27 K C -0.432 176.290 176.600 0.203 0.000 1.001 27 K CA -0.384 55.957 56.287 0.090 0.000 0.915 27 K CB 1.066 33.569 32.500 0.006 0.000 1.047 27 K HN 0.390 nan 8.250 nan 0.000 0.458 28 F N -2.297 117.628 119.950 -0.042 0.000 2.713 28 F HA 0.551 5.079 4.527 0.001 0.000 0.311 28 F C -1.109 174.664 175.800 -0.044 0.000 1.141 28 F CA -1.028 56.942 58.000 -0.051 0.000 0.939 28 F CB 1.348 40.289 39.000 -0.098 0.000 1.325 28 F HN 0.223 nan 8.300 nan 0.000 0.453 29 S N 0.937 116.710 115.700 0.122 0.000 2.536 29 S HA 0.838 5.309 4.470 0.001 0.000 0.287 29 S C -1.363 173.347 174.600 0.183 0.000 1.101 29 S CA -0.771 57.462 58.200 0.056 0.000 0.950 29 S CB 2.085 65.308 63.200 0.037 0.000 1.056 29 S HN 0.638 nan 8.310 nan 0.000 0.481 30 V N 2.044 122.067 119.914 0.182 0.000 2.656 30 V HA 0.641 4.761 4.120 0.001 0.000 0.307 30 V C -0.437 175.810 176.094 0.255 0.000 1.051 30 V CA -0.567 61.903 62.300 0.282 0.000 0.893 30 V CB 2.185 34.212 31.823 0.340 0.000 0.999 30 V HN 0.882 nan 8.190 nan 0.000 0.426 31 S N 1.950 117.816 115.700 0.277 0.000 2.503 31 S HA 0.876 5.347 4.470 0.001 0.000 0.301 31 S C 0.097 174.848 174.600 0.251 0.000 1.087 31 S CA -0.500 57.830 58.200 0.216 0.000 1.042 31 S CB 1.926 65.203 63.200 0.127 0.000 1.043 31 S HN 1.140 nan 8.310 nan 0.000 0.489 32 G N 1.218 110.119 108.800 0.168 0.000 2.571 32 G HA2 0.707 4.668 3.960 0.001 0.000 0.304 32 G HA3 0.707 4.668 3.960 0.001 0.000 0.304 32 G C -1.603 173.177 174.900 -0.201 0.000 1.314 32 G CA -0.668 44.343 45.100 -0.148 0.000 0.975 32 G HN 0.585 nan 8.290 nan 0.000 0.485 33 E N -0.510 119.499 120.200 -0.318 0.000 2.356 33 E HA 0.712 5.062 4.350 0.001 0.000 0.275 33 E C -0.023 176.412 176.600 -0.275 0.000 0.904 33 E CA -0.746 55.522 56.400 -0.219 0.000 0.757 33 E CB 2.747 32.363 29.700 -0.139 0.000 1.232 33 E HN 0.926 nan 8.360 nan 0.000 0.442 34 G N 1.253 109.924 108.800 -0.215 0.000 2.435 34 G HA2 0.331 4.292 3.960 0.001 0.000 0.228 34 G HA3 0.331 4.292 3.960 0.001 0.000 0.228 34 G C -1.661 173.127 174.900 -0.188 0.000 1.198 34 G CA -0.632 44.342 45.100 -0.210 0.000 0.948 34 G HN 0.571 nan 8.290 nan 0.000 0.487 35 E N -1.218 118.852 120.200 -0.217 0.000 2.413 35 E HA 0.628 4.978 4.350 0.001 0.000 0.277 35 E C -0.530 175.851 176.600 -0.365 0.000 0.958 35 E CA -0.982 55.281 56.400 -0.229 0.000 0.779 35 E CB 2.083 31.709 29.700 -0.123 0.000 1.278 35 E HN 1.100 nan 8.360 nan 0.000 0.456 36 G N 0.419 108.911 108.800 -0.513 0.000 2.482 36 G HA2 0.467 4.428 3.960 0.001 0.000 0.317 36 G HA3 0.467 4.428 3.960 0.001 0.000 0.317 36 G C -1.476 173.402 174.900 -0.036 0.000 1.241 36 G CA -0.477 44.201 45.100 -0.705 0.000 0.967 36 G HN 0.452 nan 8.290 nan 0.000 0.482 37 D N 1.225 121.705 120.400 0.133 0.000 2.378 37 D HA 0.438 5.079 4.640 0.001 0.000 0.265 37 D C 1.195 177.687 176.300 0.321 0.000 1.229 37 D CA -0.111 54.056 54.000 0.280 0.000 0.914 37 D CB 1.155 42.118 40.800 0.271 0.000 1.140 37 D HN 0.365 nan 8.370 nan 0.000 0.516 38 A N 1.866 124.931 122.820 0.408 0.000 2.024 38 A HA -0.136 4.184 4.320 0.001 0.000 0.220 38 A C 2.003 179.649 177.584 0.103 0.000 1.164 38 A CA 1.585 53.789 52.037 0.278 0.000 0.643 38 A CB -0.372 18.767 19.000 0.231 0.000 0.806 38 A HN 0.509 nan 8.150 nan 0.000 0.451 39 T N -1.278 113.274 114.554 -0.005 0.000 2.803 39 T HA -0.169 4.181 4.350 0.001 0.000 0.269 39 T C 0.994 175.384 174.700 -0.517 0.000 1.052 39 T CA 1.901 63.799 62.100 -0.336 0.000 1.136 39 T CB -0.379 68.145 68.868 -0.573 0.000 0.864 39 T HN 0.694 nan 8.240 nan 0.000 0.467 40 Y N -0.445 119.944 120.300 0.148 0.000 2.500 40 Y HA 0.463 5.013 4.550 0.001 0.000 0.246 40 Y C 1.641 177.670 175.900 0.216 0.000 1.146 40 Y CA -0.687 57.512 58.100 0.165 0.000 1.230 40 Y CB 0.071 38.640 38.460 0.182 0.000 1.214 40 Y HN 0.204 nan 8.280 nan 0.000 0.526 41 G N 1.542 110.495 108.800 0.254 0.000 2.249 41 G HA2 -0.342 3.619 3.960 0.001 0.000 0.273 41 G HA3 -0.342 3.619 3.960 0.001 0.000 0.273 41 G C 0.100 175.112 174.900 0.186 0.000 1.036 41 G CA 0.428 45.656 45.100 0.213 0.000 0.824 41 G HN 0.349 nan 8.290 nan 0.000 0.504 42 K N -0.158 120.326 120.400 0.139 0.000 2.274 42 K HA 0.720 5.041 4.320 0.001 0.000 0.262 42 K C -0.207 176.261 176.600 -0.220 0.000 0.961 42 K CA -0.926 55.271 56.287 -0.151 0.000 0.833 42 K CB 0.693 33.199 32.500 0.010 0.000 1.102 42 K HN 0.162 nan 8.250 nan 0.000 0.436 43 L N 3.255 124.260 121.223 -0.362 0.000 2.362 43 L HA 0.448 4.789 4.340 0.001 0.000 0.275 43 L C -0.516 176.177 176.870 -0.295 0.000 0.998 43 L CA -0.773 53.880 54.840 -0.312 0.000 0.820 43 L CB 2.256 44.171 42.059 -0.240 0.000 1.270 43 L HN 0.740 nan 8.230 nan 0.000 0.415 44 T N 1.558 115.963 114.554 -0.248 0.000 2.847 44 T HA 0.801 5.151 4.350 0.001 0.000 0.291 44 T C -0.701 173.874 174.700 -0.209 0.000 0.998 44 T CA -0.621 61.360 62.100 -0.198 0.000 0.967 44 T CB 1.047 69.820 68.868 -0.158 0.000 0.954 44 T HN 0.321 nan 8.240 nan 0.000 0.441 45 L N 2.014 123.113 121.223 -0.206 0.000 2.434 45 L HA 0.686 5.027 4.340 0.001 0.000 0.260 45 L C -0.584 176.061 176.870 -0.375 0.000 0.983 45 L CA -0.986 53.644 54.840 -0.350 0.000 0.820 45 L CB 2.849 44.667 42.059 -0.401 0.000 1.361 45 L HN 0.646 nan 8.230 nan 0.000 0.410 46 K N 1.948 122.046 120.400 -0.503 0.000 2.397 46 K HA 0.653 4.974 4.320 0.001 0.000 0.253 46 K C -1.834 174.452 176.600 -0.524 0.000 0.932 46 K CA -0.425 55.644 56.287 -0.365 0.000 0.795 46 K CB 1.375 33.765 32.500 -0.183 0.000 1.159 46 K HN 0.310 nan 8.250 nan 0.000 0.424 47 F N 4.153 124.062 119.950 -0.069 0.000 2.480 47 F HA 0.538 5.065 4.527 0.001 0.000 0.329 47 F C -0.044 175.761 175.800 0.009 0.000 1.091 47 F CA -0.808 57.187 58.000 -0.009 0.000 0.972 47 F CB 1.456 40.467 39.000 0.017 0.000 1.150 47 F HN 0.254 nan 8.300 nan 0.000 0.467 48 I N 2.176 122.959 120.570 0.355 0.000 2.498 48 I HA 0.253 4.423 4.170 0.001 0.000 0.290 48 I C -0.931 175.472 176.117 0.477 0.000 1.032 48 I CA -0.673 60.837 61.300 0.351 0.000 1.073 48 I CB 1.878 39.991 38.000 0.188 0.000 1.251 48 I HN 0.602 nan 8.210 nan 0.000 0.426 49 C N 5.145 124.778 119.300 0.554 0.000 2.442 49 C HA 0.222 4.682 4.460 0.001 0.000 0.362 49 C C 1.795 176.923 174.990 0.230 0.000 1.242 49 C CA -0.051 59.183 59.018 0.359 0.000 1.741 49 C CB -0.800 27.085 27.740 0.241 0.000 2.378 49 C HN 0.957 nan 8.230 nan 0.000 0.549 50 T N 0.809 115.474 114.554 0.186 0.000 3.129 50 T HA -0.018 4.332 4.350 0.001 0.000 0.251 50 T C 1.075 175.836 174.700 0.101 0.000 1.117 50 T CA 1.010 63.188 62.100 0.129 0.000 1.034 50 T CB -0.399 68.534 68.868 0.108 0.000 0.968 50 T HN 0.853 nan 8.240 nan 0.000 0.526 51 T N -2.487 112.133 114.554 0.110 0.000 3.085 51 T HA 0.635 4.986 4.350 0.001 0.000 0.264 51 T C 1.274 176.017 174.700 0.073 0.000 1.019 51 T CA 0.091 62.244 62.100 0.088 0.000 0.910 51 T CB 0.282 69.212 68.868 0.104 0.000 1.059 51 T HN 0.806 nan 8.240 nan 0.000 0.542 52 G N 1.930 110.775 108.800 0.075 0.000 2.659 52 G HA2 -0.121 3.840 3.960 0.001 0.000 0.214 52 G HA3 -0.121 3.840 3.960 0.001 0.000 0.214 52 G C -0.857 174.069 174.900 0.043 0.000 1.191 52 G CA -0.486 44.647 45.100 0.055 0.000 1.141 52 G HN 0.592 nan 8.290 nan 0.000 0.581 53 K N 0.635 121.036 120.400 0.002 0.000 2.339 53 K HA 0.524 4.845 4.320 0.001 0.000 0.286 53 K C 0.033 176.558 176.600 -0.124 0.000 1.050 53 K CA -0.631 55.626 56.287 -0.051 0.000 0.956 53 K CB 0.745 33.198 32.500 -0.078 0.000 0.990 53 K HN 0.537 nan 8.250 nan 0.000 0.475 54 L N 8.103 129.192 121.223 -0.225 0.000 2.410 54 L HA 0.151 4.492 4.340 0.001 0.000 0.273 54 L C -1.736 174.886 176.870 -0.413 0.000 1.144 54 L CA -1.165 53.385 54.840 -0.484 0.000 0.863 54 L CB 0.935 42.480 42.059 -0.858 0.000 1.140 54 L HN 0.662 nan 8.230 nan 0.000 0.463 55 P HA -0.001 nan 4.420 nan 0.000 0.245 55 P C -0.325 176.636 177.300 -0.565 0.000 1.212 55 P CA 0.488 63.333 63.100 -0.425 0.000 0.774 55 P CB 0.074 31.497 31.700 -0.462 0.000 0.999 56 V N -5.056 114.451 119.914 -0.679 0.000 3.074 56 V HA 0.713 4.833 4.120 0.001 0.000 0.314 56 V C -3.166 172.625 176.094 -0.506 0.000 1.117 56 V CA -3.399 58.485 62.300 -0.694 0.000 1.014 56 V CB 1.379 32.830 31.823 -0.620 0.000 1.057 56 V HN -0.344 nan 8.190 nan 0.000 0.438 57 P HA 0.214 nan 4.420 nan 0.000 0.271 57 P C -0.033 177.208 177.300 -0.099 0.000 1.220 57 P CA 0.164 63.183 63.100 -0.134 0.000 0.768 57 P CB 0.403 32.043 31.700 -0.099 0.000 0.848 58 W N 4.559 125.881 121.300 0.037 0.000 2.290 58 W HA -0.197 4.464 4.660 0.001 0.000 0.318 58 W C -0.636 175.896 176.519 0.023 0.000 1.248 58 W CA 1.545 58.924 57.345 0.057 0.000 1.263 58 W CB -2.480 27.110 29.460 0.218 0.000 1.147 58 W HN 0.540 nan 8.180 nan 0.000 0.494 59 P HA -0.204 nan 4.420 nan 0.000 0.218 59 P C 1.587 178.941 177.300 0.090 0.000 1.148 59 P CA 2.848 66.026 63.100 0.131 0.000 0.822 59 P CB -0.566 31.182 31.700 0.080 0.000 0.784 60 T N -4.028 110.514 114.554 -0.020 0.000 3.072 60 T HA 0.011 4.361 4.350 0.001 0.000 0.266 60 T C 1.472 176.392 174.700 0.367 0.000 1.127 60 T CA 0.725 62.899 62.100 0.124 0.000 1.107 60 T CB -0.865 68.018 68.868 0.025 0.000 0.910 60 T HN 0.069 nan 8.240 nan 0.000 0.513 61 L N 0.145 121.502 121.223 0.222 0.000 2.590 61 L HA 0.239 4.580 4.340 0.001 0.000 0.227 61 L C 2.512 179.463 176.870 0.135 0.000 1.099 61 L CA -0.062 54.882 54.840 0.172 0.000 0.872 61 L CB -0.093 41.994 42.059 0.048 0.000 1.088 61 L HN 0.123 nan 8.230 nan 0.000 0.479 62 V N 0.757 120.764 119.914 0.155 0.000 2.252 62 V HA -0.354 3.767 4.120 0.001 0.000 0.249 62 V C 2.805 178.969 176.094 0.117 0.000 1.056 62 V CA 2.832 65.182 62.300 0.083 0.000 1.022 62 V CB -1.011 30.877 31.823 0.109 0.000 0.641 62 V HN 0.675 nan 8.190 nan 0.000 0.445 63 T N -3.272 111.422 114.554 0.234 0.000 2.833 63 T HA -0.196 4.154 4.350 0.001 0.000 0.269 63 T C 1.713 176.565 174.700 0.252 0.000 1.054 63 T CA 1.975 64.234 62.100 0.264 0.000 1.135 63 T CB -0.607 68.524 68.868 0.439 0.000 0.869 63 T HN 0.479 nan 8.240 nan 0.000 0.466 64 T N 1.849 116.544 114.554 0.235 0.000 2.812 64 T HA 0.274 4.625 4.350 0.001 0.000 0.264 64 T C 1.004 175.778 174.700 0.124 0.000 1.042 64 T CA 0.364 62.575 62.100 0.185 0.000 1.140 64 T CB -0.367 68.595 68.868 0.155 0.000 0.870 64 T HN 0.300 nan 8.240 nan 0.000 0.445 70 Q N 0.399 120.151 119.800 -0.080 0.000 2.515 70 Q HA -0.044 4.297 4.340 0.001 0.000 0.212 70 Q C 2.068 177.716 176.000 -0.586 0.000 0.970 70 Q CA 1.540 57.044 55.803 -0.498 0.000 0.941 70 Q CB 0.002 28.114 28.738 -1.042 0.000 0.998 70 Q HN 1.123 nan 8.270 nan 0.000 0.518 71 C N -1.404 117.740 119.300 -0.260 0.000 2.422 71 C HA -0.037 4.423 4.460 0.001 0.000 0.286 71 C C 1.633 176.184 174.990 -0.733 0.000 1.412 71 C CA -0.172 58.604 59.018 -0.402 0.000 1.786 71 C CB -1.378 26.149 27.740 -0.356 0.000 1.835 71 C HN 0.278 nan 8.230 nan 0.000 0.533 72 F N 1.905 121.743 119.950 -0.187 0.000 2.765 72 F HA 0.204 4.731 4.527 0.001 0.000 0.302 72 F C 1.608 177.375 175.800 -0.056 0.000 1.111 72 F CA -0.001 57.948 58.000 -0.084 0.000 1.359 72 F CB -0.485 38.531 39.000 0.027 0.000 1.097 72 F HN 0.009 nan 8.300 nan 0.000 0.577 73 S N 1.144 116.864 115.700 0.033 0.000 2.552 73 S HA -0.021 4.450 4.470 0.001 0.000 0.289 73 S C 0.596 175.260 174.600 0.106 0.000 1.304 73 S CA -0.411 57.820 58.200 0.050 0.000 1.063 73 S CB 0.293 63.527 63.200 0.058 0.000 0.848 73 S HN 0.278 nan 8.310 nan 0.000 0.499 74 R N 2.412 122.944 120.500 0.054 0.000 2.242 74 R HA 0.137 4.478 4.340 0.001 0.000 0.334 74 R C -1.479 174.804 176.300 -0.027 0.000 1.071 74 R CA -0.127 56.002 56.100 0.048 0.000 0.922 74 R CB 0.085 30.407 30.300 0.038 0.000 1.023 74 R HN 0.553 nan 8.270 nan 0.000 0.458 75 Y N 6.513 126.779 120.300 -0.056 0.000 2.367 75 Y HA 0.281 4.831 4.550 0.001 0.000 0.342 75 Y C -1.723 174.110 175.900 -0.112 0.000 0.979 75 Y CA -2.332 55.713 58.100 -0.091 0.000 1.161 75 Y CB 1.243 39.651 38.460 -0.086 0.000 1.155 75 Y HN 0.603 nan 8.280 nan 0.000 0.503 76 P HA -0.105 nan 4.420 nan 0.000 0.266 76 P C 0.553 177.806 177.300 -0.077 0.000 1.186 76 P CA 0.406 63.452 63.100 -0.090 0.000 0.767 76 P CB 0.830 32.406 31.700 -0.207 0.000 0.820 77 D N 1.518 121.925 120.400 0.011 0.000 2.149 77 D HA -0.271 4.369 4.640 0.001 0.000 0.194 77 D C 1.487 177.808 176.300 0.035 0.000 1.001 77 D CA 1.496 55.516 54.000 0.033 0.000 0.849 77 D CB -0.226 40.611 40.800 0.062 0.000 0.939 77 D HN 0.580 nan 8.370 nan 0.000 0.449 78 H N -0.830 118.263 119.070 0.039 0.000 2.559 78 H HA 0.044 4.601 4.556 0.001 0.000 0.273 78 H C 1.178 176.556 175.328 0.084 0.000 1.000 78 H CA 0.555 56.631 56.048 0.046 0.000 1.195 78 H CB -0.283 29.499 29.762 0.033 0.000 1.368 78 H HN 0.332 nan 8.280 nan 0.000 0.592 79 M N 0.293 119.719 119.600 -0.291 0.000 2.347 79 M HA 0.149 4.630 4.480 0.001 0.000 0.302 79 M C 1.489 177.837 176.300 0.078 0.000 1.051 79 M CA -0.110 55.157 55.300 -0.054 0.000 0.988 79 M CB 0.679 33.159 32.600 -0.200 0.000 1.475 79 M HN 0.006 nan 8.290 nan 0.000 0.530 80 K N 1.257 121.654 120.400 -0.006 0.000 2.211 80 K HA -0.155 4.166 4.320 0.001 0.000 0.204 80 K C 1.863 178.364 176.600 -0.166 0.000 1.047 80 K CA 1.037 57.285 56.287 -0.066 0.000 0.935 80 K CB -0.037 32.434 32.500 -0.048 0.000 0.728 80 K HN 0.456 nan 8.250 nan 0.000 0.452 81 Q N 0.227 119.910 119.800 -0.196 0.000 2.466 81 Q HA -0.121 4.219 4.340 0.001 0.000 0.210 81 Q C 0.209 175.889 176.000 -0.532 0.000 0.961 81 Q CA 1.208 56.809 55.803 -0.335 0.000 0.953 81 Q CB 0.040 28.570 28.738 -0.347 0.000 1.011 81 Q HN 0.501 nan 8.270 nan 0.000 0.516 82 H N -0.049 118.920 119.070 -0.168 0.000 2.674 82 H HA 0.202 4.759 4.556 0.001 0.000 0.274 82 H C -0.586 174.556 175.328 -0.310 0.000 1.121 82 H CA -0.334 55.608 56.048 -0.176 0.000 1.132 82 H CB 0.775 30.407 29.762 -0.217 0.000 1.606 82 H HN 0.207 nan 8.280 nan 0.000 0.558 83 D N 1.106 121.214 120.400 -0.486 0.000 2.494 83 D HA -0.042 4.599 4.640 0.001 0.000 0.217 83 D C 1.017 177.124 176.300 -0.322 0.000 1.153 83 D CA -0.493 53.041 54.000 -0.777 0.000 0.954 83 D CB -0.328 39.881 40.800 -0.985 0.000 1.034 83 D HN 0.108 nan 8.370 nan 0.000 0.518 84 F N 3.254 122.982 119.950 -0.371 0.000 2.134 84 F HA -0.176 4.351 4.527 0.001 0.000 0.299 84 F C 1.237 176.842 175.800 -0.324 0.000 1.097 84 F CA 1.435 59.208 58.000 -0.379 0.000 1.264 84 F CB -0.193 38.490 39.000 -0.529 0.000 1.001 84 F HN 0.218 nan 8.300 nan 0.000 0.479 85 F N 1.034 120.904 119.950 -0.132 0.000 2.095 85 F HA -0.155 4.372 4.527 0.001 0.000 0.298 85 F C 2.361 178.065 175.800 -0.159 0.000 1.104 85 F CA 1.785 59.684 58.000 -0.168 0.000 1.232 85 F CB -0.938 38.042 39.000 -0.033 0.000 0.987 85 F HN -0.127 nan 8.300 nan 0.000 0.475 86 K N 0.104 120.461 120.400 -0.072 0.000 2.228 86 K HA -0.077 4.244 4.320 0.001 0.000 0.202 86 K C 2.256 178.824 176.600 -0.054 0.000 1.051 86 K CA 1.208 57.441 56.287 -0.090 0.000 0.960 86 K CB -0.306 32.071 32.500 -0.206 0.000 0.743 86 K HN 0.300 nan 8.250 nan 0.000 0.458 87 S N 0.919 116.505 115.700 -0.190 0.000 2.419 87 S HA -0.099 4.372 4.470 0.001 0.000 0.233 87 S C 1.964 176.464 174.600 -0.166 0.000 1.016 87 S CA 1.197 59.286 58.200 -0.186 0.000 0.974 87 S CB -0.525 62.534 63.200 -0.235 0.000 0.786 87 S HN 0.177 nan 8.310 nan 0.000 0.492 88 V N -1.894 117.892 119.914 -0.215 0.000 3.647 88 V HA 0.413 4.533 4.120 0.001 0.000 0.279 88 V C 0.650 176.750 176.094 0.011 0.000 1.314 88 V CA -0.421 61.801 62.300 -0.130 0.000 1.125 88 V CB -0.826 30.872 31.823 -0.210 0.000 0.907 88 V HN 0.295 nan 8.190 nan 0.000 0.434 89 M N 2.378 122.022 119.600 0.074 0.000 2.255 89 M HA 0.381 4.862 4.480 0.001 0.000 0.336 89 M C -1.362 174.952 176.300 0.023 0.000 1.135 89 M CA -2.351 53.038 55.300 0.149 0.000 1.145 89 M CB 0.840 33.658 32.600 0.362 0.000 1.473 89 M HN 0.046 nan 8.290 nan 0.000 0.462 90 P HA -0.004 nan 4.420 nan 0.000 0.240 90 P C 0.882 178.258 177.300 0.127 0.000 1.190 90 P CA 0.786 63.923 63.100 0.061 0.000 0.781 90 P CB 0.192 31.825 31.700 -0.110 0.000 0.931 91 E N 0.614 120.852 120.200 0.064 0.000 2.110 91 E HA 0.059 4.409 4.350 0.001 0.000 0.193 91 E C 1.006 177.643 176.600 0.062 0.000 0.988 91 E CA 1.196 57.630 56.400 0.056 0.000 0.804 91 E CB -0.403 29.319 29.700 0.036 0.000 0.745 91 E HN 0.224 nan 8.360 nan 0.000 0.458 92 G N -1.188 107.655 108.800 0.071 0.000 2.582 92 G HA2 -0.182 3.778 3.960 0.001 0.000 0.222 92 G HA3 -0.182 3.778 3.960 0.001 0.000 0.222 92 G C -1.024 173.940 174.900 0.106 0.000 1.311 92 G CA -0.388 44.728 45.100 0.027 0.000 0.915 92 G HN 0.401 nan 8.290 nan 0.000 0.528 93 Y N -3.081 117.293 120.300 0.122 0.000 2.588 93 Y HA 0.767 5.317 4.550 0.001 0.000 0.343 93 Y C -0.146 175.857 175.900 0.172 0.000 1.065 93 Y CA -1.592 56.611 58.100 0.171 0.000 1.038 93 Y CB 1.124 39.750 38.460 0.276 0.000 1.297 93 Y HN 0.729 nan 8.280 nan 0.000 0.467 94 V N 2.822 122.972 119.914 0.393 0.000 2.465 94 V HA 0.329 4.450 4.120 0.001 0.000 0.279 94 V C -0.440 175.900 176.094 0.411 0.000 1.045 94 V CA -0.410 62.069 62.300 0.300 0.000 0.938 94 V CB 1.258 33.199 31.823 0.195 0.000 0.986 94 V HN 0.848 nan 8.190 nan 0.000 0.467 95 Q N 3.766 123.787 119.800 0.368 0.000 2.325 95 Q HA 0.514 4.855 4.340 0.001 0.000 0.270 95 Q C -0.972 175.161 176.000 0.221 0.000 1.020 95 Q CA -0.512 55.495 55.803 0.340 0.000 0.785 95 Q CB 1.647 30.649 28.738 0.439 0.000 1.259 95 Q HN 0.813 nan 8.270 nan 0.000 0.452 96 E N 2.969 123.275 120.200 0.178 0.000 2.256 96 E HA 0.595 4.946 4.350 0.001 0.000 0.267 96 E C -1.047 175.632 176.600 0.132 0.000 0.892 96 E CA -0.864 55.616 56.400 0.133 0.000 0.775 96 E CB 2.187 31.948 29.700 0.102 0.000 1.207 96 E HN 0.415 nan 8.360 nan 0.000 0.420 97 R N 0.701 121.266 120.500 0.108 0.000 2.740 97 R HA 0.502 4.842 4.340 0.001 0.000 0.273 97 R C -1.177 175.136 176.300 0.021 0.000 0.998 97 R CA -0.810 55.344 56.100 0.090 0.000 0.900 97 R CB 2.487 32.852 30.300 0.107 0.000 1.223 97 R HN 0.434 nan 8.270 nan 0.000 0.466 98 T N 2.546 117.089 114.554 -0.020 0.000 2.807 98 T HA 0.536 4.886 4.350 0.001 0.000 0.279 98 T C -0.061 174.448 174.700 -0.318 0.000 0.993 98 T CA -0.502 61.466 62.100 -0.220 0.000 0.970 98 T CB 1.046 69.700 68.868 -0.358 0.000 0.950 98 T HN 0.309 nan 8.240 nan 0.000 0.441 99 I N 3.378 123.668 120.570 -0.467 0.000 2.382 99 I HA 0.388 4.558 4.170 0.001 0.000 0.286 99 I C -0.982 174.724 176.117 -0.685 0.000 1.002 99 I CA -0.759 60.160 61.300 -0.635 0.000 1.135 99 I CB 1.053 38.607 38.000 -0.742 0.000 1.288 99 I HN 0.537 nan 8.210 nan 0.000 0.448 100 F N 5.977 125.709 119.950 -0.365 0.000 2.371 100 F HA 0.387 4.915 4.527 0.001 0.000 0.363 100 F C -0.048 175.527 175.800 -0.376 0.000 1.122 100 F CA -0.443 57.403 58.000 -0.256 0.000 1.129 100 F CB 0.467 39.401 39.000 -0.110 0.000 1.173 100 F HN 0.237 nan 8.300 nan 0.000 0.489 101 F N 3.267 123.200 119.950 -0.029 0.000 2.438 101 F HA 0.201 4.729 4.527 0.001 0.000 0.360 101 F C 0.800 176.599 175.800 -0.000 0.000 1.118 101 F CA -0.760 57.230 58.000 -0.017 0.000 1.164 101 F CB 0.520 39.502 39.000 -0.030 0.000 1.131 101 F HN 0.359 nan 8.300 nan 0.000 0.527 102 K N 3.982 124.465 120.400 0.139 0.000 2.511 102 K HA -0.101 4.219 4.320 0.001 0.000 0.280 102 K C 0.224 176.873 176.600 0.081 0.000 1.008 102 K CA 0.423 56.759 56.287 0.081 0.000 1.050 102 K CB 0.193 32.725 32.500 0.054 0.000 0.889 102 K HN 0.712 nan 8.250 nan 0.000 0.484 103 D N 1.725 122.150 120.400 0.041 0.000 2.945 103 D HA -0.211 4.429 4.640 0.001 0.000 0.225 103 D C -0.446 175.866 176.300 0.021 0.000 1.158 103 D CA 1.401 55.417 54.000 0.026 0.000 0.805 103 D CB -0.513 40.306 40.800 0.031 0.000 1.098 103 D HN 0.703 nan 8.370 nan 0.000 0.426 104 D N -2.189 118.215 120.400 0.007 0.000 3.103 104 D HA 0.526 5.166 4.640 0.001 0.000 0.337 104 D C 0.630 176.770 176.300 -0.266 0.000 1.356 104 D CA 0.257 54.217 54.000 -0.067 0.000 0.951 104 D CB 0.559 41.377 40.800 0.030 0.000 1.438 104 D HN 0.006 nan 8.370 nan 0.000 0.562 105 G N -0.766 107.539 108.800 -0.826 0.000 2.508 105 G HA2 0.491 4.452 3.960 0.001 0.000 0.278 105 G HA3 0.491 4.452 3.960 0.001 0.000 0.278 105 G C -0.495 173.890 174.900 -0.859 0.000 1.389 105 G CA -0.257 44.056 45.100 -1.310 0.000 1.050 105 G HN 0.653 nan 8.290 nan 0.000 0.522 106 N N -2.790 115.558 118.700 -0.586 0.000 2.242 106 N HA 0.462 5.203 4.740 0.001 0.000 0.292 106 N C -1.790 173.880 175.510 0.267 0.000 1.125 106 N CA -0.835 52.139 53.050 -0.127 0.000 0.783 106 N CB 1.620 39.915 38.487 -0.319 0.000 1.558 106 N HN 0.316 nan 8.380 nan 0.000 0.472 107 Y N 0.246 120.678 120.300 0.220 0.000 2.334 107 Y HA 0.475 5.026 4.550 0.001 0.000 0.328 107 Y C 0.157 176.032 175.900 -0.041 0.000 1.130 107 Y CA -0.953 57.245 58.100 0.163 0.000 1.163 107 Y CB 1.376 39.966 38.460 0.217 0.000 1.207 107 Y HN 0.377 nan 8.280 nan 0.000 0.471 108 K N 2.015 122.501 120.400 0.144 0.000 2.323 108 K HA 0.557 4.878 4.320 0.001 0.000 0.259 108 K C -0.630 176.001 176.600 0.051 0.000 0.947 108 K CA -0.696 55.615 56.287 0.040 0.000 0.819 108 K CB 1.922 34.426 32.500 0.006 0.000 1.109 108 K HN 0.765 nan 8.250 nan 0.000 0.429 109 T N 0.217 114.803 114.554 0.053 0.000 2.893 109 T HA 0.553 4.903 4.350 0.001 0.000 0.291 109 T C -0.445 174.293 174.700 0.064 0.000 1.028 109 T CA -1.139 60.993 62.100 0.054 0.000 0.995 109 T CB 1.691 70.608 68.868 0.081 0.000 1.051 109 T HN 0.360 nan 8.240 nan 0.000 0.470 110 R N 1.160 121.693 120.500 0.055 0.000 2.532 110 R HA 0.799 5.139 4.340 0.001 0.000 0.297 110 R C -1.166 175.178 176.300 0.073 0.000 0.984 110 R CA -0.716 55.426 56.100 0.069 0.000 0.884 110 R CB 2.199 32.529 30.300 0.050 0.000 1.182 110 R HN 0.989 nan 8.270 nan 0.000 0.442 111 A N 1.822 124.704 122.820 0.104 0.000 2.475 111 A HA 0.481 4.802 4.320 0.001 0.000 0.301 111 A C -1.097 176.546 177.584 0.099 0.000 1.059 111 A CA -0.711 51.385 52.037 0.099 0.000 0.710 111 A CB 2.048 21.124 19.000 0.126 0.000 1.288 111 A HN 0.696 nan 8.150 nan 0.000 0.408 112 E N 1.574 121.807 120.200 0.055 0.000 2.129 112 E HA 0.554 4.905 4.350 0.001 0.000 0.268 112 E C -1.653 174.920 176.600 -0.044 0.000 0.900 112 E CA -0.433 55.980 56.400 0.021 0.000 0.755 112 E CB 1.362 31.075 29.700 0.021 0.000 1.117 112 E HN 0.382 nan 8.360 nan 0.000 0.410 113 V N 6.154 125.965 119.914 -0.173 0.000 2.378 113 V HA 0.451 4.572 4.120 0.001 0.000 0.288 113 V C -0.290 175.613 176.094 -0.318 0.000 1.016 113 V CA -0.492 61.620 62.300 -0.313 0.000 0.840 113 V CB 0.952 32.401 31.823 -0.623 0.000 0.994 113 V HN 0.736 nan 8.190 nan 0.000 0.431 114 K N 3.305 123.601 120.400 -0.173 0.000 2.615 114 K HA 0.592 4.913 4.320 0.001 0.000 0.291 114 K C -1.629 174.929 176.600 -0.070 0.000 1.017 114 K CA -0.935 55.314 56.287 -0.064 0.000 0.882 114 K CB 1.423 33.921 32.500 -0.003 0.000 1.522 114 K HN 0.178 nan 8.250 nan 0.000 0.412 115 F N 1.544 121.473 119.950 -0.034 0.000 2.412 115 F HA 0.236 4.763 4.527 0.001 0.000 0.348 115 F C 0.361 176.147 175.800 -0.023 0.000 1.102 115 F CA 0.091 58.070 58.000 -0.035 0.000 1.196 115 F CB 1.109 40.070 39.000 -0.065 0.000 1.144 115 F HN 0.307 nan 8.300 nan 0.000 0.541 116 E N 2.894 123.168 120.200 0.124 0.000 2.149 116 E HA 0.369 4.719 4.350 0.001 0.000 0.255 116 E C 0.751 177.417 176.600 0.111 0.000 0.888 116 E CA 0.057 56.511 56.400 0.090 0.000 0.742 116 E CB 1.141 30.865 29.700 0.040 0.000 1.164 116 E HN 0.829 nan 8.360 nan 0.000 0.422 117 G N 4.858 113.723 108.800 0.108 0.000 2.596 117 G HA2 -0.350 3.610 3.960 0.001 0.000 0.304 117 G HA3 -0.350 3.610 3.960 0.001 0.000 0.304 117 G C 0.442 175.435 174.900 0.156 0.000 1.189 117 G CA 0.407 45.558 45.100 0.086 0.000 0.986 117 G HN 0.536 nan 8.290 nan 0.000 0.548 118 D N 1.442 121.924 120.400 0.137 0.000 2.339 118 D HA 0.241 4.882 4.640 0.001 0.000 0.217 118 D C 0.801 177.258 176.300 0.262 0.000 1.050 118 D CA 1.034 55.145 54.000 0.184 0.000 0.856 118 D CB 0.210 41.059 40.800 0.082 0.000 0.922 118 D HN 0.331 nan 8.370 nan 0.000 0.518 119 T N 1.738 116.400 114.554 0.180 0.000 2.771 119 T HA 0.230 4.580 4.350 0.001 0.000 0.281 119 T C -0.018 174.562 174.700 -0.201 0.000 0.982 119 T CA -0.640 61.471 62.100 0.020 0.000 0.978 119 T CB 2.082 70.955 68.868 0.008 0.000 0.930 119 T HN -0.082 nan 8.240 nan 0.000 0.447 120 L N 5.380 126.379 121.223 -0.373 0.000 2.313 120 L HA 0.510 4.851 4.340 0.001 0.000 0.282 120 L C -0.873 175.884 176.870 -0.189 0.000 1.092 120 L CA -0.119 54.389 54.840 -0.555 0.000 0.831 120 L CB 0.504 42.346 42.059 -0.363 0.000 1.159 120 L HN 0.401 nan 8.230 nan 0.000 0.442 121 V N 6.062 125.875 119.914 -0.167 0.000 2.555 121 V HA 0.396 4.516 4.120 0.001 0.000 0.302 121 V C 0.067 176.138 176.094 -0.038 0.000 1.038 121 V CA -0.822 61.441 62.300 -0.062 0.000 0.887 121 V CB 1.980 33.778 31.823 -0.042 0.000 0.991 121 V HN 0.819 nan 8.190 nan 0.000 0.434 122 N N 4.127 122.838 118.700 0.018 0.000 2.524 122 N HA 0.440 5.181 4.740 0.001 0.000 0.261 122 N C -0.718 174.826 175.510 0.056 0.000 0.998 122 N CA -0.699 52.377 53.050 0.043 0.000 0.915 122 N CB 0.947 39.494 38.487 0.100 0.000 1.187 122 N HN 0.592 nan 8.380 nan 0.000 0.507 123 R N 3.572 124.095 120.500 0.038 0.000 2.255 123 R HA 0.497 4.838 4.340 0.001 0.000 0.326 123 R C -0.693 175.631 176.300 0.040 0.000 0.986 123 R CA -0.358 55.764 56.100 0.037 0.000 0.847 123 R CB 1.341 31.655 30.300 0.023 0.000 1.111 123 R HN 0.480 nan 8.270 nan 0.000 0.452 124 I N 1.486 122.077 120.570 0.036 0.000 2.608 124 I HA 0.298 4.468 4.170 0.001 0.000 0.295 124 I C -0.268 175.841 176.117 -0.012 0.000 1.049 124 I CA -0.701 60.615 61.300 0.028 0.000 1.063 124 I CB 2.417 40.441 38.000 0.040 0.000 1.248 124 I HN 0.405 nan 8.210 nan 0.000 0.424 125 E N 5.633 125.822 120.200 -0.018 0.000 2.187 125 E HA 0.628 4.979 4.350 0.001 0.000 0.268 125 E C -1.315 175.245 176.600 -0.066 0.000 0.896 125 E CA -0.783 55.581 56.400 -0.059 0.000 0.766 125 E CB 3.080 32.754 29.700 -0.042 0.000 1.142 125 E HN 0.393 nan 8.360 nan 0.000 0.408 126 L N 2.913 124.056 121.223 -0.132 0.000 2.362 126 L HA 0.551 4.892 4.340 0.001 0.000 0.275 126 L C -1.358 175.427 176.870 -0.140 0.000 0.998 126 L CA -0.793 53.964 54.840 -0.139 0.000 0.820 126 L CB 1.164 43.093 42.059 -0.216 0.000 1.270 126 L HN 0.282 nan 8.230 nan 0.000 0.415 127 K N 3.361 123.730 120.400 -0.051 0.000 2.463 127 K HA 0.732 5.052 4.320 0.001 0.000 0.255 127 K C -0.775 175.899 176.600 0.122 0.000 0.942 127 K CA -0.328 55.962 56.287 0.006 0.000 0.814 127 K CB 1.975 34.485 32.500 0.016 0.000 1.122 127 K HN 0.649 nan 8.250 nan 0.000 0.425 128 G N 4.873 113.792 108.800 0.198 0.000 2.470 128 G HA2 0.673 4.634 3.960 0.001 0.000 0.320 128 G HA3 0.673 4.634 3.960 0.001 0.000 0.320 128 G C -0.750 174.415 174.900 0.442 0.000 1.245 128 G CA -0.780 44.625 45.100 0.509 0.000 0.935 128 G HN 0.721 nan 8.290 nan 0.000 0.476 129 I N -1.286 119.517 120.570 0.387 0.000 3.174 129 I HA 0.704 4.874 4.170 0.001 0.000 0.313 129 I C -0.497 175.645 176.117 0.042 0.000 1.155 129 I CA -1.017 60.415 61.300 0.220 0.000 0.977 129 I CB 2.631 40.693 38.000 0.102 0.000 1.248 129 I HN 0.432 nan 8.210 nan 0.000 0.453 130 D N 0.790 121.211 120.400 0.035 0.000 3.041 130 D HA -0.190 4.450 4.640 0.001 0.000 0.220 130 D C -0.625 175.576 176.300 -0.164 0.000 1.157 130 D CA 1.134 55.092 54.000 -0.069 0.000 0.876 130 D CB -1.356 39.374 40.800 -0.117 0.000 1.107 130 D HN 0.443 nan 8.370 nan 0.000 0.422 131 F N 0.907 120.873 119.950 0.026 0.000 2.418 131 F HA 0.247 4.775 4.527 0.001 0.000 0.341 131 F C 1.656 177.451 175.800 -0.007 0.000 1.120 131 F CA -0.010 57.985 58.000 -0.008 0.000 1.232 131 F CB 0.689 39.669 39.000 -0.033 0.000 1.175 131 F HN -0.395 nan 8.300 nan 0.000 0.569 132 K N 2.151 122.648 120.400 0.161 0.000 2.218 132 K HA 0.074 4.395 4.320 0.001 0.000 0.276 132 K C 0.866 177.513 176.600 0.079 0.000 1.022 132 K CA -0.615 55.725 56.287 0.089 0.000 0.946 132 K CB 0.921 33.451 32.500 0.051 0.000 1.000 132 K HN 0.525 nan 8.250 nan 0.000 0.468 133 E N 1.551 121.786 120.200 0.058 0.000 2.049 133 E HA -0.279 4.072 4.350 0.001 0.000 0.198 133 E C 0.589 177.194 176.600 0.009 0.000 1.007 133 E CA 1.746 58.171 56.400 0.042 0.000 0.809 133 E CB -0.006 29.720 29.700 0.043 0.000 0.749 133 E HN 0.873 nan 8.360 nan 0.000 0.450 134 D N -2.946 117.458 120.400 0.006 0.000 1.693 134 D HA -0.098 4.542 4.640 0.001 0.000 0.249 134 D C 0.558 176.866 176.300 0.014 0.000 0.851 134 D CA 1.463 55.473 54.000 0.017 0.000 1.265 134 D CB -1.315 39.504 40.800 0.031 0.000 1.446 134 D HN 0.289 nan 8.370 nan 0.000 0.757 135 G N -0.747 108.058 108.800 0.007 0.000 3.175 135 G HA2 0.486 4.447 3.960 0.001 0.000 0.255 135 G HA3 0.486 4.447 3.960 0.001 0.000 0.255 135 G C 0.574 175.457 174.900 -0.028 0.000 1.352 135 G CA 0.225 45.329 45.100 0.007 0.000 1.037 135 G HN 0.067 nan 8.290 nan 0.000 0.556 136 N N -0.850 117.837 118.700 -0.022 0.000 2.396 136 N HA -0.051 4.690 4.740 0.001 0.000 0.180 136 N C 1.881 177.303 175.510 -0.145 0.000 1.028 136 N CA 0.606 53.629 53.050 -0.045 0.000 0.893 136 N CB 0.063 38.552 38.487 0.004 0.000 0.967 136 N HN 0.310 nan 8.380 nan 0.000 0.440 137 I N 0.697 121.141 120.570 -0.210 0.000 2.272 137 I HA -0.051 4.120 4.170 0.001 0.000 0.235 137 I C 2.151 177.950 176.117 -0.529 0.000 1.071 137 I CA 0.619 61.666 61.300 -0.422 0.000 1.374 137 I CB -0.573 37.067 38.000 -0.599 0.000 1.121 137 I HN -0.044 nan 8.210 nan 0.000 0.420 138 L N 0.236 121.213 121.223 -0.410 0.000 2.275 138 L HA -0.074 4.267 4.340 0.001 0.000 0.215 138 L C 2.114 178.785 176.870 -0.332 0.000 1.119 138 L CA 1.186 55.773 54.840 -0.422 0.000 0.790 138 L CB -0.922 40.995 42.059 -0.237 0.000 0.919 138 L HN 0.419 nan 8.230 nan 0.000 0.443 139 G N -2.828 105.848 108.800 -0.208 0.000 2.985 139 G HA2 -0.057 3.903 3.960 0.001 0.000 0.209 139 G HA3 -0.057 3.903 3.960 0.001 0.000 0.209 139 G C 0.279 175.180 174.900 0.001 0.000 1.165 139 G CA -0.288 44.771 45.100 -0.069 0.000 0.776 139 G HN 0.533 nan 8.290 nan 0.000 0.541 140 H N -0.214 118.785 119.070 -0.119 0.000 2.672 140 H HA -0.113 4.444 4.556 0.001 0.000 0.325 140 H C 0.434 175.731 175.328 -0.052 0.000 1.158 140 H CA 1.226 57.212 56.048 -0.102 0.000 1.134 140 H CB -1.133 28.566 29.762 -0.105 0.000 1.553 140 H HN 0.483 nan 8.280 nan 0.000 0.419 141 K N 0.883 121.294 120.400 0.019 0.000 2.514 141 K HA 0.317 4.637 4.320 0.001 0.000 0.207 141 K C 0.563 177.194 176.600 0.050 0.000 1.035 141 K CA -0.041 56.268 56.287 0.037 0.000 1.113 141 K CB 1.167 33.681 32.500 0.023 0.000 0.846 141 K HN 0.161 nan 8.250 nan 0.000 0.491 142 L N 1.745 123.001 121.223 0.054 0.000 2.309 142 L HA 0.279 4.619 4.340 0.001 0.000 0.282 142 L C 0.514 177.461 176.870 0.129 0.000 1.036 142 L CA -0.906 53.984 54.840 0.082 0.000 0.806 142 L CB 1.247 43.327 42.059 0.035 0.000 1.220 142 L HN 0.076 nan 8.230 nan 0.000 0.429 143 E N 1.333 121.620 120.200 0.146 0.000 2.404 143 E HA -0.009 4.341 4.350 0.001 0.000 0.261 143 E C -1.160 175.577 176.600 0.228 0.000 1.074 143 E CA 0.051 56.553 56.400 0.170 0.000 0.917 143 E CB 1.021 30.808 29.700 0.146 0.000 0.965 143 E HN 0.331 nan 8.360 nan 0.000 0.433 144 Y N 2.508 122.866 120.300 0.095 0.000 2.587 144 Y HA 0.183 4.734 4.550 0.001 0.000 0.328 144 Y C 0.189 176.150 175.900 0.102 0.000 0.980 144 Y CA 0.102 58.262 58.100 0.100 0.000 1.272 144 Y CB 0.185 38.690 38.460 0.075 0.000 1.094 144 Y HN 0.535 nan 8.280 nan 0.000 0.503 145 N N 2.744 121.418 118.700 -0.042 0.000 3.192 145 N HA 0.166 4.906 4.740 0.001 0.000 0.293 145 N C -2.049 173.515 175.510 0.090 0.000 1.008 145 N CA -0.152 52.920 53.050 0.038 0.000 1.375 145 N CB 0.611 39.172 38.487 0.122 0.000 1.032 145 N HN 0.349 nan 8.380 nan 0.000 1.227 146 Y N 0.889 121.166 120.300 -0.038 0.000 2.314 146 Y HA 0.498 5.049 4.550 0.001 0.000 0.317 146 Y C -2.118 173.776 175.900 -0.011 0.000 1.234 146 Y CA -0.775 57.308 58.100 -0.028 0.000 1.111 146 Y CB 0.780 39.228 38.460 -0.020 0.000 1.283 146 Y HN 0.033 nan 8.280 nan 0.000 0.418 147 I N 5.118 125.457 120.570 -0.386 0.000 2.406 147 I HA 0.590 4.761 4.170 0.001 0.000 0.290 147 I C -0.583 175.222 176.117 -0.521 0.000 0.999 147 I CA -0.809 60.331 61.300 -0.266 0.000 1.124 147 I CB 2.027 39.990 38.000 -0.062 0.000 1.289 147 I HN 0.561 nan 8.210 nan 0.000 0.441 148 S N 5.819 121.187 115.700 -0.554 0.000 2.720 148 S HA 0.571 5.041 4.470 0.001 0.000 0.278 148 S C -1.186 172.951 174.600 -0.772 0.000 1.172 148 S CA -0.445 57.432 58.200 -0.538 0.000 1.019 148 S CB 0.501 63.485 63.200 -0.361 0.000 1.049 148 S HN 0.659 nan 8.310 nan 0.000 0.483 149 H N 2.243 121.212 119.070 -0.168 0.000 3.014 149 H HA 0.407 4.964 4.556 0.001 0.000 0.337 149 H C -1.105 174.074 175.328 -0.247 0.000 1.320 149 H CA -0.913 55.039 56.048 -0.159 0.000 1.128 149 H CB 1.282 30.971 29.762 -0.121 0.000 1.862 149 H HN 0.509 nan 8.280 nan 0.000 0.536 150 N N 0.777 119.391 118.700 -0.143 0.000 2.455 150 N HA 0.201 4.941 4.740 0.001 0.000 0.280 150 N C -0.461 174.701 175.510 -0.579 0.000 1.055 150 N CA -0.410 52.384 53.050 -0.427 0.000 0.961 150 N CB 1.916 39.914 38.487 -0.816 0.000 1.121 150 N HN 0.166 nan 8.380 nan 0.000 0.476 151 V N 3.883 123.457 119.914 -0.568 0.000 2.348 151 V HA 0.194 4.314 4.120 0.001 0.000 0.270 151 V C -0.584 175.312 176.094 -0.330 0.000 1.037 151 V CA -0.568 61.432 62.300 -0.500 0.000 0.872 151 V CB -0.636 30.849 31.823 -0.563 0.000 1.002 151 V HN 0.452 nan 8.190 nan 0.000 0.464 152 Y N 5.321 125.652 120.300 0.053 0.000 2.365 152 Y HA 0.511 5.061 4.550 0.001 0.000 0.340 152 Y C 0.421 176.319 175.900 -0.004 0.000 1.016 152 Y CA -0.334 57.786 58.100 0.034 0.000 1.196 152 Y CB 0.701 39.173 38.460 0.020 0.000 1.167 152 Y HN 0.449 nan 8.280 nan 0.000 0.509 153 I N 3.745 124.317 120.570 0.003 0.000 2.441 153 I HA 0.452 4.623 4.170 0.001 0.000 0.295 153 I C -0.168 175.916 176.117 -0.055 0.000 0.994 153 I CA -0.602 60.639 61.300 -0.097 0.000 1.144 153 I CB 1.911 39.716 38.000 -0.324 0.000 1.314 153 I HN 0.605 nan 8.210 nan 0.000 0.445 154 T N 2.215 116.755 114.554 -0.023 0.000 2.906 154 T HA 0.760 5.110 4.350 0.001 0.000 0.295 154 T C -0.304 174.372 174.700 -0.039 0.000 1.061 154 T CA -0.887 61.213 62.100 -0.000 0.000 1.000 154 T CB 1.804 70.684 68.868 0.020 0.000 1.103 154 T HN 0.645 nan 8.240 nan 0.000 0.486 155 A N 1.557 124.368 122.820 -0.014 0.000 2.498 155 A HA 0.452 4.773 4.320 0.001 0.000 0.239 155 A C 0.191 177.744 177.584 -0.052 0.000 1.068 155 A CA -0.227 51.783 52.037 -0.045 0.000 0.766 155 A CB -0.148 18.854 19.000 0.004 0.000 1.003 155 A HN 0.871 nan 8.150 nan 0.000 0.497 156 D N 1.326 121.674 120.400 -0.085 0.000 2.432 156 D HA 0.254 4.894 4.640 0.001 0.000 0.265 156 D C 0.810 177.087 176.300 -0.039 0.000 1.160 156 D CA -0.479 53.486 54.000 -0.057 0.000 0.911 156 D CB 1.060 41.816 40.800 -0.073 0.000 1.052 156 D HN 0.453 nan 8.370 nan 0.000 0.508 157 K N 1.857 122.248 120.400 -0.016 0.000 2.063 157 K HA -0.193 4.127 4.320 0.001 0.000 0.208 157 K C 1.468 178.070 176.600 0.003 0.000 1.048 157 K CA 1.787 58.073 56.287 -0.002 0.000 0.928 157 K CB 0.154 32.658 32.500 0.006 0.000 0.713 157 K HN 0.205 nan 8.250 nan 0.000 0.442 158 Q N 0.313 120.114 119.800 0.002 0.000 2.170 158 Q HA -0.034 4.306 4.340 0.001 0.000 0.203 158 Q C 1.154 177.160 176.000 0.009 0.000 0.976 158 Q CA 1.503 57.310 55.803 0.006 0.000 0.858 158 Q CB 0.073 28.814 28.738 0.005 0.000 0.907 158 Q HN 0.265 nan 8.270 nan 0.000 0.433 159 K N 0.048 120.451 120.400 0.004 0.000 2.372 159 K HA 0.145 4.466 4.320 0.001 0.000 0.200 159 K C -0.230 176.383 176.600 0.022 0.000 1.022 159 K CA -0.130 56.164 56.287 0.011 0.000 1.125 159 K CB 0.171 32.672 32.500 0.003 0.000 0.855 159 K HN 0.250 nan 8.250 nan 0.000 0.524 160 N N 0.554 119.266 118.700 0.021 0.000 2.721 160 N HA -0.188 4.553 4.740 0.001 0.000 0.249 160 N C -0.236 175.314 175.510 0.067 0.000 1.072 160 N CA 0.358 53.437 53.050 0.049 0.000 0.710 160 N CB -0.425 38.104 38.487 0.070 0.000 0.993 160 N HN 0.473 nan 8.380 nan 0.000 0.547 161 G N -0.315 108.450 108.800 -0.058 0.000 3.003 161 G HA2 0.704 4.665 3.960 0.001 0.000 0.243 161 G HA3 0.704 4.665 3.960 0.001 0.000 0.243 161 G C -0.765 173.837 174.900 -0.497 0.000 1.176 161 G CA -0.214 44.702 45.100 -0.307 0.000 0.812 161 G HN 0.333 nan 8.290 nan 0.000 0.584 162 I N -2.654 117.500 120.570 -0.693 0.000 3.042 162 I HA 0.822 4.992 4.170 0.001 0.000 0.310 162 I C -1.154 174.800 176.117 -0.270 0.000 1.117 162 I CA -1.189 59.815 61.300 -0.493 0.000 1.003 162 I CB 2.594 40.186 38.000 -0.680 0.000 1.228 162 I HN 0.297 nan 8.210 nan 0.000 0.443 163 K N 2.232 122.548 120.400 -0.141 0.000 2.281 163 K HA 0.911 5.231 4.320 0.001 0.000 0.242 163 K C -1.102 175.504 176.600 0.009 0.000 0.971 163 K CA -0.888 55.378 56.287 -0.035 0.000 0.834 163 K CB 2.360 34.865 32.500 0.009 0.000 1.181 163 K HN 0.855 nan 8.250 nan 0.000 0.435 164 A N 1.479 124.350 122.820 0.084 0.000 2.556 164 A HA 0.644 4.965 4.320 0.001 0.000 0.294 164 A C -1.697 175.982 177.584 0.157 0.000 1.091 164 A CA -0.944 51.181 52.037 0.147 0.000 0.704 164 A CB 1.171 20.299 19.000 0.213 0.000 1.300 164 A HN 0.935 nan 8.150 nan 0.000 0.406 165 N N -0.919 117.895 118.700 0.190 0.000 2.308 165 N HA 0.831 5.572 4.740 0.001 0.000 0.283 165 N C -0.947 174.708 175.510 0.241 0.000 1.105 165 N CA -0.706 52.347 53.050 0.006 0.000 0.840 165 N CB 1.835 40.261 38.487 -0.103 0.000 1.633 165 N HN 0.992 nan 8.380 nan 0.000 0.476 166 F N -2.406 117.464 119.950 -0.133 0.000 2.719 166 F HA 0.567 5.094 4.527 0.001 0.000 0.309 166 F C -1.626 174.055 175.800 -0.199 0.000 1.138 166 F CA -1.128 56.810 58.000 -0.104 0.000 0.943 166 F CB 1.536 40.454 39.000 -0.137 0.000 1.304 166 F HN 0.309 nan 8.300 nan 0.000 0.445 167 K N 1.865 122.217 120.400 -0.080 0.000 2.389 167 K HA 0.763 5.084 4.320 0.001 0.000 0.261 167 K C -0.597 175.716 176.600 -0.479 0.000 1.014 167 K CA -0.754 55.395 56.287 -0.230 0.000 0.920 167 K CB 1.807 34.212 32.500 -0.159 0.000 1.149 167 K HN 0.869 nan 8.250 nan 0.000 0.444 168 A N 3.656 126.208 122.820 -0.446 0.000 2.327 168 A HA 0.422 4.742 4.320 0.001 0.000 0.283 168 A C -0.338 176.975 177.584 -0.451 0.000 1.127 168 A CA -0.562 51.080 52.037 -0.659 0.000 0.810 168 A CB 0.403 19.222 19.000 -0.301 0.000 1.066 168 A HN 0.749 nan 8.150 nan 0.000 0.492 169 R N 2.123 122.461 120.500 -0.269 0.000 2.422 169 R HA 0.311 4.651 4.340 0.001 0.000 0.307 169 R C -1.299 174.987 176.300 -0.025 0.000 1.004 169 R CA -0.554 55.511 56.100 -0.059 0.000 0.882 169 R CB 1.114 31.470 30.300 0.093 0.000 1.164 169 R HN 0.787 nan 8.270 nan 0.000 0.489 170 H N 2.076 121.251 119.070 0.175 0.000 2.562 170 H HA 0.173 4.730 4.556 0.001 0.000 0.314 170 H C -0.038 175.372 175.328 0.136 0.000 1.079 170 H CA -0.585 55.564 56.048 0.168 0.000 1.349 170 H CB 0.923 30.795 29.762 0.184 0.000 1.432 170 H HN 0.337 nan 8.280 nan 0.000 0.479 171 N N 3.502 122.341 118.700 0.233 0.000 2.454 171 N HA 0.046 4.786 4.740 0.001 0.000 0.260 171 N C 0.503 176.106 175.510 0.154 0.000 1.218 171 N CA 0.163 53.312 53.050 0.165 0.000 0.904 171 N CB 1.101 39.669 38.487 0.136 0.000 1.065 171 N HN 0.464 nan 8.380 nan 0.000 0.462 172 I N 0.493 121.136 120.570 0.122 0.000 2.612 172 I HA 0.043 4.214 4.170 0.001 0.000 0.295 172 I C 1.956 178.122 176.117 0.082 0.000 1.011 172 I CA -0.495 60.863 61.300 0.098 0.000 1.326 172 I CB 0.973 39.022 38.000 0.083 0.000 1.427 172 I HN 0.542 nan 8.210 nan 0.000 0.537 173 T N -1.447 113.150 114.554 0.071 0.000 3.051 173 T HA -0.129 4.222 4.350 0.001 0.000 0.269 173 T C 0.956 175.687 174.700 0.051 0.000 1.127 173 T CA 0.947 63.084 62.100 0.062 0.000 1.107 173 T CB -0.454 68.447 68.868 0.056 0.000 0.898 173 T HN 0.759 nan 8.240 nan 0.000 0.517 174 D N 0.504 120.933 120.400 0.048 0.000 2.339 174 D HA 0.254 4.894 4.640 0.001 0.000 0.217 174 D C 1.622 177.948 176.300 0.042 0.000 1.050 174 D CA 0.442 54.467 54.000 0.041 0.000 0.856 174 D CB -0.586 40.236 40.800 0.036 0.000 0.922 174 D HN 0.548 nan 8.370 nan 0.000 0.518 175 G N -0.569 108.262 108.800 0.051 0.000 2.194 175 G HA2 -0.280 3.680 3.960 0.001 0.000 0.236 175 G HA3 -0.280 3.680 3.960 0.001 0.000 0.236 175 G C 0.490 175.422 174.900 0.054 0.000 0.987 175 G CA 0.346 45.476 45.100 0.050 0.000 0.635 175 G HN 0.598 nan 8.290 nan 0.000 0.520 176 S N -1.379 114.354 115.700 0.056 0.000 2.596 176 S HA 0.715 5.185 4.470 0.001 0.000 0.262 176 S C 0.225 174.871 174.600 0.077 0.000 1.218 176 S CA 0.473 58.708 58.200 0.059 0.000 0.998 176 S CB 1.457 64.689 63.200 0.053 0.000 1.060 176 S HN 1.457 nan 8.310 nan 0.000 0.552 177 V N 1.403 121.365 119.914 0.080 0.000 2.760 177 V HA 0.597 4.718 4.120 0.001 0.000 0.309 177 V C -1.533 174.629 176.094 0.113 0.000 1.077 177 V CA -0.580 61.780 62.300 0.101 0.000 0.910 177 V CB 1.995 33.871 31.823 0.087 0.000 1.008 177 V HN 0.904 nan 8.190 nan 0.000 0.424 178 Q N 4.771 124.669 119.800 0.162 0.000 2.400 178 Q HA 0.494 4.834 4.340 0.001 0.000 0.255 178 Q C -1.086 175.038 176.000 0.207 0.000 1.008 178 Q CA -0.308 55.616 55.803 0.201 0.000 0.841 178 Q CB 1.421 30.319 28.738 0.265 0.000 1.220 178 Q HN 0.812 nan 8.270 nan 0.000 0.474 179 L N 3.349 124.648 121.223 0.127 0.000 2.410 179 L HA 0.607 4.947 4.340 0.001 0.000 0.273 179 L C -0.872 176.019 176.870 0.036 0.000 1.152 179 L CA 0.481 55.350 54.840 0.049 0.000 0.855 179 L CB 0.744 42.811 42.059 0.013 0.000 1.129 179 L HN 0.724 nan 8.230 nan 0.000 0.463 180 A N 4.290 127.066 122.820 -0.073 0.000 2.360 180 A HA 0.383 4.703 4.320 0.001 0.000 0.309 180 A C -0.877 176.581 177.584 -0.211 0.000 1.311 180 A CA -0.639 51.205 52.037 -0.321 0.000 0.805 180 A CB 0.093 18.934 19.000 -0.264 0.000 1.144 180 A HN 0.677 nan 8.150 nan 0.000 0.486 181 D N 1.830 122.108 120.400 -0.205 0.000 2.339 181 D HA 0.322 4.963 4.640 0.001 0.000 0.241 181 D C -0.471 175.700 176.300 -0.216 0.000 1.183 181 D CA 0.317 54.238 54.000 -0.133 0.000 0.859 181 D CB 0.176 41.003 40.800 0.045 0.000 1.067 181 D HN 0.556 nan 8.370 nan 0.000 0.484 182 H N 2.805 121.468 119.070 -0.679 0.000 2.489 182 H HA 0.336 4.893 4.556 0.001 0.000 0.322 182 H C -0.689 174.129 175.328 -0.851 0.000 1.091 182 H CA -0.079 55.508 56.048 -0.767 0.000 1.291 182 H CB 0.499 29.360 29.762 -1.501 0.000 1.436 182 H HN 0.323 nan 8.280 nan 0.000 0.480 183 Y N 1.154 121.403 120.300 -0.085 0.000 2.376 183 Y HA 0.357 4.907 4.550 0.001 0.000 0.340 183 Y C 0.007 175.924 175.900 0.028 0.000 0.965 183 Y CA -0.752 57.351 58.100 0.005 0.000 1.078 183 Y CB 1.840 40.345 38.460 0.076 0.000 1.193 183 Y HN 0.553 nan 8.280 nan 0.000 0.452 184 Q N 2.587 122.495 119.800 0.180 0.000 2.345 184 Q HA 0.589 4.930 4.340 0.001 0.000 0.275 184 Q C -1.912 174.165 176.000 0.129 0.000 1.063 184 Q CA -0.867 55.037 55.803 0.169 0.000 0.819 184 Q CB 2.284 31.157 28.738 0.226 0.000 1.356 184 Q HN 0.803 nan 8.270 nan 0.000 0.418 185 Q N 1.847 121.712 119.800 0.109 0.000 2.359 185 Q HA 0.528 4.868 4.340 0.001 0.000 0.274 185 Q C -1.631 174.400 176.000 0.053 0.000 1.074 185 Q CA -0.856 54.977 55.803 0.049 0.000 0.810 185 Q CB 2.357 31.125 28.738 0.049 0.000 1.342 185 Q HN 0.552 nan 8.270 nan 0.000 0.427 186 N N 0.284 118.952 118.700 -0.055 0.000 2.296 186 N HA 0.602 5.343 4.740 0.001 0.000 0.294 186 N C -1.658 173.827 175.510 -0.042 0.000 1.033 186 N CA -0.489 52.547 53.050 -0.024 0.000 0.839 186 N CB 2.274 40.644 38.487 -0.195 0.000 1.395 186 N HN 0.351 nan 8.380 nan 0.000 0.479 187 T N 1.381 116.052 114.554 0.195 0.000 2.886 187 T HA 0.539 4.890 4.350 0.001 0.000 0.292 187 T C -2.804 172.116 174.700 0.367 0.000 1.012 187 T CA -1.344 60.891 62.100 0.226 0.000 0.982 187 T CB 2.109 71.064 68.868 0.146 0.000 1.018 187 T HN 0.265 nan 8.240 nan 0.000 0.451 188 P HA 0.321 nan 4.420 nan 0.000 0.272 188 P C 0.413 177.820 177.300 0.178 0.000 1.223 188 P CA -0.334 62.920 63.100 0.256 0.000 0.784 188 P CB 1.110 32.908 31.700 0.164 0.000 0.923 189 I N 0.294 120.950 120.570 0.144 0.000 2.480 189 I HA 0.026 4.197 4.170 0.001 0.000 0.251 189 I C 1.678 177.838 176.117 0.072 0.000 1.124 189 I CA 0.906 62.267 61.300 0.101 0.000 1.444 189 I CB -0.500 37.549 38.000 0.082 0.000 1.098 189 I HN 0.428 nan 8.210 nan 0.000 0.428 190 G N -0.395 108.442 108.800 0.062 0.000 2.543 190 G HA2 0.064 4.024 3.960 0.001 0.000 0.290 190 G HA3 0.064 4.024 3.960 0.001 0.000 0.290 190 G C -0.241 174.684 174.900 0.042 0.000 1.310 190 G CA -0.171 44.955 45.100 0.043 0.000 1.025 190 G HN 0.019 nan 8.290 nan 0.000 0.502 191 D N -0.868 119.550 120.400 0.030 0.000 2.363 191 D HA 0.189 4.830 4.640 0.001 0.000 0.214 191 D C 1.538 177.850 176.300 0.020 0.000 1.093 191 D CA 0.028 54.044 54.000 0.028 0.000 0.837 191 D CB 0.182 40.995 40.800 0.022 0.000 0.948 191 D HN 0.406 nan 8.370 nan 0.000 0.507 192 G N 1.328 110.136 108.800 0.014 0.000 2.653 192 G HA2 0.292 4.253 3.960 0.001 0.000 0.265 192 G HA3 0.292 4.253 3.960 0.001 0.000 0.265 192 G C -2.014 172.887 174.900 0.002 0.000 1.237 192 G CA -0.712 44.390 45.100 0.003 0.000 0.946 192 G HN 0.020 nan 8.290 nan 0.000 0.522 193 P HA 0.306 nan 4.420 nan 0.000 0.271 193 P C -0.279 177.008 177.300 -0.022 0.000 1.218 193 P CA -0.092 63.003 63.100 -0.009 0.000 0.780 193 P CB 1.294 32.984 31.700 -0.017 0.000 0.901 194 V N 0.059 119.969 119.914 -0.007 0.000 2.962 194 V HA 0.551 4.672 4.120 0.001 0.000 0.313 194 V C -0.327 175.770 176.094 0.005 0.000 1.099 194 V CA -1.219 61.071 62.300 -0.016 0.000 0.971 194 V CB 1.936 33.802 31.823 0.071 0.000 1.028 194 V HN 0.332 nan 8.190 nan 0.000 0.430 195 I N 3.580 124.142 120.570 -0.013 0.000 2.352 195 I HA 0.348 4.518 4.170 0.001 0.000 0.290 195 I C -0.394 175.791 176.117 0.114 0.000 1.036 195 I CA -0.232 61.070 61.300 0.003 0.000 1.336 195 I CB 1.133 39.089 38.000 -0.074 0.000 1.407 195 I HN 0.465 nan 8.210 nan 0.000 0.497 196 L N 9.182 130.447 121.223 0.071 0.000 2.262 196 L HA 0.450 4.791 4.340 0.001 0.000 0.288 196 L C -2.068 174.858 176.870 0.092 0.000 1.035 196 L CA -1.790 53.094 54.840 0.074 0.000 0.820 196 L CB 0.904 42.991 42.059 0.046 0.000 1.204 196 L HN 0.363 nan 8.230 nan 0.000 0.424 197 P HA 0.201 nan 4.420 nan 0.000 0.276 197 P C -0.934 176.546 177.300 0.300 0.000 1.244 197 P CA -0.578 62.713 63.100 0.319 0.000 0.801 197 P CB 1.206 33.135 31.700 0.381 0.000 1.006 198 D N 0.671 121.296 120.400 0.376 0.000 2.360 198 D HA 0.091 4.732 4.640 0.001 0.000 0.242 198 D C 0.342 176.740 176.300 0.163 0.000 1.184 198 D CA 0.180 54.265 54.000 0.142 0.000 0.930 198 D CB 0.040 40.840 40.800 -0.000 0.000 1.161 198 D HN 0.253 nan 8.370 nan 0.000 0.447 199 N N 1.594 120.367 118.700 0.122 0.000 2.412 199 N HA 0.053 4.793 4.740 0.001 0.000 0.254 199 N C 0.196 175.833 175.510 0.212 0.000 1.232 199 N CA 0.554 53.690 53.050 0.143 0.000 0.880 199 N CB 0.185 38.735 38.487 0.104 0.000 1.076 199 N HN 0.490 nan 8.380 nan 0.000 0.458 200 H N -0.844 118.276 119.070 0.083 0.000 2.888 200 H HA 0.369 4.925 4.556 0.001 0.000 0.267 200 H C -1.390 174.031 175.328 0.156 0.000 1.482 200 H CA -0.840 55.241 56.048 0.056 0.000 1.165 200 H CB 0.622 30.326 29.762 -0.097 0.000 1.866 200 H HN 0.513 nan 8.280 nan 0.000 0.599 201 Y N -0.451 119.804 120.300 -0.074 0.000 2.615 201 Y HA 0.676 5.227 4.550 0.001 0.000 0.341 201 Y C -1.666 174.113 175.900 -0.201 0.000 1.089 201 Y CA -1.530 56.403 58.100 -0.278 0.000 1.049 201 Y CB 1.526 39.693 38.460 -0.488 0.000 1.296 201 Y HN 0.502 nan 8.280 nan 0.000 0.470 202 L N 2.912 124.063 121.223 -0.120 0.000 2.276 202 L HA 0.425 4.766 4.340 0.001 0.000 0.286 202 L C 0.135 176.949 176.870 -0.093 0.000 1.024 202 L CA -0.853 53.892 54.840 -0.158 0.000 0.826 202 L CB 1.686 43.643 42.059 -0.170 0.000 1.211 202 L HN 0.816 nan 8.230 nan 0.000 0.422 203 S N 2.538 118.219 115.700 -0.031 0.000 2.430 203 S HA 0.328 4.799 4.470 0.001 0.000 0.282 203 S C -0.037 174.526 174.600 -0.063 0.000 1.186 203 S CA -0.245 57.958 58.200 0.005 0.000 1.060 203 S CB 0.039 63.282 63.200 0.071 0.000 0.966 203 S HN 0.592 nan 8.310 nan 0.000 0.501 204 T N 5.571 120.056 114.554 -0.114 0.000 2.824 204 T HA 0.502 4.853 4.350 0.001 0.000 0.282 204 T C -1.155 173.456 174.700 -0.147 0.000 0.993 204 T CA -0.708 61.316 62.100 -0.127 0.000 0.967 204 T CB 1.592 70.337 68.868 -0.205 0.000 0.960 204 T HN 0.589 nan 8.240 nan 0.000 0.441 205 Q N 1.427 121.164 119.800 -0.106 0.000 2.292 205 Q HA 0.622 4.963 4.340 0.001 0.000 0.270 205 Q C -1.073 174.807 176.000 -0.201 0.000 1.024 205 Q CA -0.479 55.197 55.803 -0.212 0.000 0.768 205 Q CB 2.149 30.887 28.738 -0.000 0.000 1.250 205 Q HN 0.594 nan 8.270 nan 0.000 0.447 206 S N 1.143 116.609 115.700 -0.389 0.000 2.478 206 S HA 0.846 5.317 4.470 0.001 0.000 0.312 206 S C -1.010 173.465 174.600 -0.208 0.000 1.094 206 S CA -0.807 57.263 58.200 -0.217 0.000 1.081 206 S CB 1.491 64.605 63.200 -0.145 0.000 1.007 206 S HN 0.624 nan 8.310 nan 0.000 0.475 207 A N 3.349 126.180 122.820 0.019 0.000 2.271 207 A HA 0.737 5.058 4.320 0.001 0.000 0.317 207 A C -0.945 176.658 177.584 0.033 0.000 1.245 207 A CA -0.554 51.584 52.037 0.168 0.000 0.857 207 A CB 0.078 19.236 19.000 0.264 0.000 1.175 207 A HN 0.624 nan 8.150 nan 0.000 0.512 208 L N 2.584 123.780 121.223 -0.045 0.000 2.309 208 L HA 0.703 5.044 4.340 0.001 0.000 0.282 208 L C 0.762 177.588 176.870 -0.073 0.000 1.036 208 L CA 0.479 55.195 54.840 -0.207 0.000 0.806 208 L CB 1.593 43.259 42.059 -0.656 0.000 1.220 208 L HN 0.883 nan 8.230 nan 0.000 0.429 209 S N 1.407 117.149 115.700 0.069 0.000 2.776 209 S HA 0.812 5.282 4.470 0.001 0.000 0.292 209 S C -1.154 173.573 174.600 0.213 0.000 1.187 209 S CA -1.074 57.247 58.200 0.202 0.000 0.834 209 S CB 2.111 65.376 63.200 0.108 0.000 1.199 209 S HN 0.300 nan 8.310 nan 0.000 0.514 210 K N 0.915 121.400 120.400 0.142 0.000 2.318 210 K HA 0.503 4.823 4.320 0.001 0.000 0.249 210 K C -1.718 175.009 176.600 0.212 0.000 0.942 210 K CA -0.511 55.854 56.287 0.130 0.000 0.808 210 K CB 1.749 34.252 32.500 0.004 0.000 1.189 210 K HN 0.798 nan 8.250 nan 0.000 0.428 211 D N 3.237 123.869 120.400 0.387 0.000 2.347 211 D HA 0.167 4.807 4.640 0.001 0.000 0.235 211 D C -1.471 174.856 176.300 0.045 0.000 1.149 211 D CA -2.150 51.903 54.000 0.088 0.000 0.850 211 D CB 1.246 41.987 40.800 -0.099 0.000 1.061 211 D HN 0.070 nan 8.370 nan 0.000 0.487 212 P HA -0.101 nan 4.420 nan 0.000 0.221 212 P C 0.392 177.684 177.300 -0.012 0.000 1.145 212 P CA 0.694 63.804 63.100 0.018 0.000 0.795 212 P CB 0.440 32.146 31.700 0.010 0.000 0.775 213 N N -0.313 118.360 118.700 -0.044 0.000 2.280 213 N HA 0.004 4.745 4.740 0.001 0.000 0.192 213 N C 0.312 175.762 175.510 -0.100 0.000 1.109 213 N CA 0.297 53.312 53.050 -0.059 0.000 0.855 213 N CB 0.134 38.589 38.487 -0.054 0.000 0.974 213 N HN 0.220 nan 8.380 nan 0.000 0.482 214 E N 1.147 121.244 120.200 -0.172 0.000 2.146 214 E HA 0.185 4.535 4.350 0.001 0.000 0.282 214 E C 0.312 176.821 176.600 -0.152 0.000 0.989 214 E CA -0.124 56.105 56.400 -0.286 0.000 0.799 214 E CB 0.805 30.041 29.700 -0.773 0.000 1.088 214 E HN -0.067 nan 8.360 nan 0.000 0.397 215 K N 3.266 123.620 120.400 -0.076 0.000 2.379 215 K HA 0.193 4.514 4.320 0.001 0.000 0.194 215 K C 0.278 176.901 176.600 0.038 0.000 1.031 215 K CA 0.049 56.333 56.287 -0.005 0.000 1.037 215 K CB 0.466 32.962 32.500 -0.006 0.000 0.824 215 K HN 0.303 nan 8.250 nan 0.000 0.516 216 R N 1.393 121.916 120.500 0.038 0.000 2.528 216 R HA 0.075 4.415 4.340 0.001 0.000 0.271 216 R C -0.249 176.200 176.300 0.248 0.000 1.056 216 R CA -0.624 55.542 56.100 0.110 0.000 1.117 216 R CB 0.458 30.813 30.300 0.091 0.000 1.085 216 R HN -0.074 nan 8.270 nan 0.000 0.530 217 D N 1.940 122.498 120.400 0.264 0.000 2.383 217 D HA 0.024 4.665 4.640 0.001 0.000 0.252 217 D C -0.560 176.058 176.300 0.531 0.000 1.166 217 D CA 0.578 54.797 54.000 0.365 0.000 0.879 217 D CB 0.376 41.358 40.800 0.303 0.000 1.164 217 D HN 0.535 nan 8.370 nan 0.000 0.462 218 H N 1.516 120.672 119.070 0.142 0.000 2.948 218 H HA 0.512 5.069 4.556 0.001 0.000 0.315 218 H C -1.630 173.142 175.328 -0.927 0.000 1.360 218 H CA -1.137 54.735 56.048 -0.293 0.000 1.125 218 H CB 0.946 30.632 29.762 -0.128 0.000 1.844 218 H HN 0.417 nan 8.280 nan 0.000 0.529 219 M N 2.352 121.437 119.600 -0.858 0.000 2.277 219 M HA 0.395 4.875 4.480 0.001 0.000 0.282 219 M C -2.031 174.215 176.300 -0.090 0.000 1.074 219 M CA -0.743 54.197 55.300 -0.599 0.000 0.954 219 M CB 1.924 34.042 32.600 -0.803 0.000 1.672 219 M HN 0.392 nan 8.290 nan 0.000 0.471 220 V N 5.206 125.129 119.914 0.015 0.000 2.439 220 V HA 0.545 4.665 4.120 0.001 0.000 0.282 220 V C -0.824 175.288 176.094 0.031 0.000 1.039 220 V CA -0.646 61.676 62.300 0.037 0.000 0.913 220 V CB 1.506 33.364 31.823 0.059 0.000 0.983 220 V HN 0.729 nan 8.190 nan 0.000 0.460 221 L N 5.715 126.953 121.223 0.025 0.000 2.381 221 L HA 0.671 5.012 4.340 0.001 0.000 0.274 221 L C -0.992 175.858 176.870 -0.033 0.000 0.988 221 L CA -0.422 54.435 54.840 0.029 0.000 0.824 221 L CB 1.730 43.876 42.059 0.144 0.000 1.263 221 L HN 0.621 nan 8.230 nan 0.000 0.410 222 L N 4.483 125.682 121.223 -0.040 0.000 2.325 222 L HA 0.661 5.002 4.340 0.001 0.000 0.281 222 L C -0.859 175.918 176.870 -0.155 0.000 1.004 222 L CA 0.115 54.887 54.840 -0.113 0.000 0.823 222 L CB 1.477 43.519 42.059 -0.030 0.000 1.236 222 L HN 0.771 nan 8.230 nan 0.000 0.415 223 E N 3.996 123.989 120.200 -0.345 0.000 2.292 223 E HA 0.529 4.879 4.350 0.001 0.000 0.272 223 E C -1.911 174.377 176.600 -0.521 0.000 0.881 223 E CA -0.575 55.661 56.400 -0.273 0.000 0.754 223 E CB 1.350 30.960 29.700 -0.149 0.000 1.201 223 E HN 0.508 nan 8.360 nan 0.000 0.425 224 F N 2.632 122.574 119.950 -0.015 0.000 2.507 224 F HA 0.499 5.026 4.527 0.001 0.000 0.325 224 F C -0.683 175.098 175.800 -0.032 0.000 1.116 224 F CA -0.753 57.246 58.000 -0.000 0.000 0.930 224 F CB 2.056 41.066 39.000 0.018 0.000 1.146 224 F HN 0.142 nan 8.300 nan 0.000 0.447 225 V N 1.931 121.925 119.914 0.133 0.000 2.577 225 V HA 0.633 4.754 4.120 0.001 0.000 0.303 225 V C -0.682 175.415 176.094 0.005 0.000 1.042 225 V CA -0.641 61.672 62.300 0.022 0.000 0.872 225 V CB 1.920 33.723 31.823 -0.033 0.000 0.998 225 V HN 0.794 nan 8.190 nan 0.000 0.423 226 T N 3.499 118.019 114.554 -0.057 0.000 2.879 226 T HA 0.688 5.039 4.350 0.001 0.000 0.290 226 T C 0.099 174.645 174.700 -0.256 0.000 0.993 226 T CA -0.287 61.743 62.100 -0.118 0.000 0.975 226 T CB 1.752 70.584 68.868 -0.060 0.000 0.981 226 T HN 1.008 nan 8.240 nan 0.000 0.439 227 A N 2.514 125.065 122.820 -0.448 0.000 2.425 227 A HA 0.824 5.145 4.320 0.001 0.000 0.249 227 A C 0.403 177.692 177.584 -0.493 0.000 1.084 227 A CA -0.146 51.520 52.037 -0.620 0.000 0.781 227 A CB -0.016 18.162 19.000 -1.371 0.000 1.019 227 A HN 1.255 nan 8.150 nan 0.000 0.490 228 A N 0.151 122.606 122.820 -0.608 0.000 2.557 228 A HA 0.807 5.128 4.320 0.001 0.000 0.292 228 A C 0.560 177.708 177.584 -0.727 0.000 1.139 228 A CA -0.016 51.643 52.037 -0.630 0.000 0.665 228 A CB 0.241 18.859 19.000 -0.636 0.000 1.285 228 A HN 2.628 nan 8.150 nan 0.000 0.433 229 G N -1.320 107.268 108.800 -0.352 0.000 2.184 229 G HA2 -0.073 3.888 3.960 0.001 0.000 0.206 229 G HA3 -0.073 3.888 3.960 0.001 0.000 0.206 229 G C -0.170 174.752 174.900 0.037 0.000 0.995 229 G CA 0.207 45.288 45.100 -0.031 0.000 0.651 229 G HN 1.061 nan 8.290 nan 0.000 0.511 230 I N 1.551 122.122 120.570 0.001 0.000 2.466 230 I HA 0.525 4.695 4.170 0.001 0.000 0.289 230 I C 0.815 177.024 176.117 0.152 0.000 1.026 230 I CA -0.356 60.965 61.300 0.036 0.000 1.078 230 I CB 1.926 39.876 38.000 -0.084 0.000 1.249 230 I HN 0.206 nan 8.210 nan 0.000 0.429 231 T N 0.000 114.607 114.554 0.088 0.000 3.816 231 T HA 0.000 4.351 4.350 0.001 0.000 0.228 231 T CA 0.000 62.109 62.100 0.014 0.000 1.349 231 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658