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 1t5x_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDSFFKWDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSXXXX DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.617 176.600 0.029 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 S N 0.967 116.694 115.700 0.044 0.000 2.632 2 S HA 0.358 4.828 4.470 -0.000 0.000 0.271 2 S C 0.006 174.652 174.600 0.077 0.000 1.260 2 S CA -0.681 57.562 58.200 0.072 0.000 1.010 2 S CB 1.170 64.424 63.200 0.089 0.000 0.965 2 S HN 0.587 nan 8.310 nan 0.000 0.534 3 Q N 1.309 121.172 119.800 0.105 0.000 2.274 3 Q HA 0.216 4.556 4.340 -0.000 0.000 0.280 3 Q C -2.405 173.707 176.000 0.187 0.000 1.047 3 Q CA -1.431 54.441 55.803 0.116 0.000 0.907 3 Q CB -0.062 28.719 28.738 0.072 0.000 1.171 3 Q HN 0.413 nan 8.270 nan 0.000 0.381 4 P HA 0.016 nan 4.420 nan 0.000 0.268 4 P C -1.072 176.323 177.300 0.158 0.000 1.204 4 P CA -0.103 63.067 63.100 0.117 0.000 0.768 4 P CB 0.538 32.283 31.700 0.075 0.000 0.842 5 D N 3.788 124.145 120.400 -0.072 0.000 2.390 5 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 5 D C -1.819 174.134 176.300 -0.578 0.000 1.189 5 D CA -0.626 53.109 54.000 -0.442 0.000 0.887 5 D CB -0.383 40.159 40.800 -0.431 0.000 1.198 5 D HN 0.314 nan 8.370 nan 0.000 0.444 6 P HA 0.200 nan 4.420 nan 0.000 0.281 6 P C -0.639 176.331 177.300 -0.551 0.000 1.249 6 P CA -0.572 61.969 63.100 -0.931 0.000 0.810 6 P CB 0.944 31.655 31.700 -1.649 0.000 1.008 7 M N 2.470 121.889 119.600 -0.301 0.000 2.598 7 M HA 0.290 4.770 4.480 -0.000 0.000 0.317 7 M C -1.586 174.636 176.300 -0.131 0.000 1.201 7 M CA -2.813 52.381 55.300 -0.177 0.000 0.971 7 M CB 0.800 33.340 32.600 -0.099 0.000 1.657 7 M HN 0.111 nan 8.290 nan 0.000 0.470 8 P HA -0.184 nan 4.420 nan 0.000 0.218 8 P C 0.128 177.429 177.300 0.002 0.000 1.152 8 P CA 1.590 64.677 63.100 -0.022 0.000 0.857 8 P CB 0.216 31.915 31.700 -0.001 0.000 0.787 9 D N -1.715 118.684 120.400 -0.001 0.000 2.348 9 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 9 D C 1.035 177.357 176.300 0.038 0.000 0.970 9 D CA 0.786 54.801 54.000 0.025 0.000 0.889 9 D CB -0.503 40.309 40.800 0.020 0.000 0.912 9 D HN 0.201 nan 8.370 nan 0.000 0.524 10 D N -0.337 120.067 120.400 0.007 0.000 2.349 10 D HA 0.088 4.728 4.640 -0.000 0.000 0.215 10 D C 0.286 176.614 176.300 0.047 0.000 1.016 10 D CA 0.187 54.207 54.000 0.033 0.000 0.870 10 D CB 0.489 41.286 40.800 -0.005 0.000 0.917 10 D HN 0.228 nan 8.370 nan 0.000 0.524 11 L N 0.344 121.586 121.223 0.032 0.000 2.325 11 L HA 0.340 4.679 4.340 -0.000 0.000 0.278 11 L C 0.328 177.301 176.870 0.173 0.000 1.023 11 L CA -0.801 54.075 54.840 0.061 0.000 0.811 11 L CB 1.628 43.719 42.059 0.053 0.000 1.249 11 L HN -0.090 nan 8.230 nan 0.000 0.431 12 H N 1.500 120.664 119.070 0.157 0.000 2.815 12 H HA 0.147 4.703 4.556 -0.000 0.000 0.350 12 H C -0.722 174.682 175.328 0.127 0.000 1.080 12 H CA -0.428 55.704 56.048 0.139 0.000 1.433 12 H CB 0.859 30.709 29.762 0.147 0.000 1.432 12 H HN 0.300 nan 8.280 nan 0.000 0.592 13 K N 0.972 121.515 120.400 0.239 0.000 2.274 13 K HA 0.083 4.403 4.320 -0.000 0.000 0.262 13 K C 0.781 177.482 176.600 0.169 0.000 0.961 13 K CA -0.446 55.946 56.287 0.175 0.000 0.833 13 K CB 1.676 34.256 32.500 0.134 0.000 1.102 13 K HN 0.618 nan 8.250 nan 0.000 0.436 14 S N 0.389 116.187 115.700 0.164 0.000 2.419 14 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 14 S C 1.677 176.381 174.600 0.172 0.000 1.016 14 S CA 1.350 59.656 58.200 0.178 0.000 0.974 14 S CB -0.404 62.893 63.200 0.162 0.000 0.786 14 S HN 0.583 nan 8.310 nan 0.000 0.492 15 S N 1.363 117.137 115.700 0.123 0.000 2.474 15 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 15 S C 1.356 176.004 174.600 0.080 0.000 0.997 15 S CA 0.727 58.979 58.200 0.086 0.000 0.949 15 S CB -0.456 62.783 63.200 0.066 0.000 0.766 15 S HN 0.685 nan 8.310 nan 0.000 0.517 16 E N -0.205 120.061 120.200 0.111 0.000 2.463 16 E HA 0.279 4.629 4.350 -0.000 0.000 0.193 16 E C -0.704 175.974 176.600 0.130 0.000 1.041 16 E CA -0.357 56.100 56.400 0.095 0.000 0.879 16 E CB 0.289 30.047 29.700 0.095 0.000 0.997 16 E HN 0.610 nan 8.360 nan 0.000 0.478 17 F N 1.057 121.001 119.950 -0.010 0.000 2.444 17 F HA 0.202 4.729 4.527 -0.000 0.000 0.342 17 F C 0.755 176.536 175.800 -0.032 0.000 1.121 17 F CA -0.594 57.389 58.000 -0.029 0.000 0.997 17 F CB 1.390 40.360 39.000 -0.050 0.000 1.130 17 F HN -0.207 nan 8.300 nan 0.000 0.454 18 T N 1.546 115.646 114.554 -0.757 0.000 3.085 18 T HA 0.410 4.759 4.350 -0.000 0.000 0.264 18 T C 0.852 175.076 174.700 -0.793 0.000 1.019 18 T CA 0.116 61.857 62.100 -0.598 0.000 0.910 18 T CB -0.304 68.389 68.868 -0.292 0.000 1.059 18 T HN 0.660 nan 8.240 nan 0.000 0.542 19 G N 1.142 108.980 108.800 -1.604 0.000 2.504 19 G HA2 0.455 4.415 3.960 -0.000 0.000 0.257 19 G HA3 0.455 4.415 3.960 -0.000 0.000 0.257 19 G C -0.599 173.999 174.900 -0.504 0.000 1.451 19 G CA -0.525 44.041 45.100 -0.889 0.000 1.059 19 G HN 0.296 nan 8.290 nan 0.000 0.550 20 T N 1.204 115.691 114.554 -0.112 0.000 2.781 20 T HA 0.165 4.515 4.350 -0.000 0.000 0.305 20 T C 1.256 175.940 174.700 -0.026 0.000 1.001 20 T CA -0.318 61.663 62.100 -0.199 0.000 0.950 20 T CB 1.201 69.874 68.868 -0.325 0.000 0.955 20 T HN 0.344 nan 8.240 nan 0.000 0.471 21 M N 3.344 122.946 119.600 0.003 0.000 2.337 21 M HA 0.017 4.497 4.480 -0.000 0.000 0.261 21 M C 2.161 178.368 176.300 -0.154 0.000 1.067 21 M CA 1.293 56.553 55.300 -0.067 0.000 1.074 21 M CB -0.771 31.834 32.600 0.008 0.000 1.395 21 M HN 0.710 nan 8.290 nan 0.000 0.431 22 G N -0.201 108.495 108.800 -0.173 0.000 2.462 22 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 22 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 22 G C 1.410 176.338 174.900 0.046 0.000 1.121 22 G CA 0.937 46.036 45.100 -0.001 0.000 0.758 22 G HN 0.503 nan 8.290 nan 0.000 0.559 23 N N -0.196 118.501 118.700 -0.005 0.000 2.459 23 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 23 N C 1.943 177.513 175.510 0.100 0.000 1.046 23 N CA 0.954 54.070 53.050 0.110 0.000 0.904 23 N CB -0.019 38.598 38.487 0.218 0.000 0.964 23 N HN 0.392 nan 8.380 nan 0.000 0.444 24 M N 1.111 120.512 119.600 -0.331 0.000 2.299 24 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 24 M C 1.908 178.024 176.300 -0.308 0.000 1.095 24 M CA 1.400 56.319 55.300 -0.634 0.000 1.165 24 M CB -0.180 31.630 32.600 -1.318 0.000 1.349 24 M HN -0.159 nan 8.290 nan 0.000 0.446 25 K N -0.908 119.357 120.400 -0.226 0.000 2.044 25 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 25 K C 2.131 178.842 176.600 0.186 0.000 1.049 25 K CA 2.153 58.504 56.287 0.107 0.000 0.927 25 K CB -0.761 31.862 32.500 0.204 0.000 0.713 25 K HN 0.498 nan 8.250 nan 0.000 0.443 26 Y N 1.513 121.827 120.300 0.024 0.000 2.228 26 Y HA -0.228 4.322 4.550 -0.000 0.000 0.285 26 Y C 1.523 177.289 175.900 -0.224 0.000 1.178 26 Y CA 1.752 59.825 58.100 -0.045 0.000 1.202 26 Y CB -0.117 38.316 38.460 -0.045 0.000 0.974 26 Y HN 0.079 nan 8.280 nan 0.000 0.527 27 L N -1.579 119.528 121.223 -0.194 0.000 2.478 27 L HA -0.110 4.229 4.340 -0.000 0.000 0.223 27 L C 0.904 177.601 176.870 -0.288 0.000 1.140 27 L CA 0.842 55.468 54.840 -0.357 0.000 0.842 27 L CB -0.320 41.626 42.059 -0.187 0.000 0.953 27 L HN 0.252 nan 8.230 nan 0.000 0.452 28 Y N -2.548 117.861 120.300 0.182 0.000 2.499 28 Y HA 0.168 4.718 4.550 -0.000 0.000 0.253 28 Y C 0.560 176.622 175.900 0.271 0.000 1.105 28 Y CA -0.882 57.396 58.100 0.296 0.000 1.240 28 Y CB 0.575 39.257 38.460 0.370 0.000 1.289 28 Y HN -0.080 nan 8.280 nan 0.000 0.534 29 D N 1.831 122.422 120.400 0.320 0.000 2.402 29 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 29 D C -0.255 176.187 176.300 0.236 0.000 1.226 29 D CA 0.331 54.485 54.000 0.258 0.000 0.918 29 D CB -0.164 40.760 40.800 0.206 0.000 1.043 29 D HN 0.187 nan 8.370 nan 0.000 0.506 30 D N 2.731 123.302 120.400 0.285 0.000 2.704 30 D HA -0.307 4.333 4.640 -0.000 0.000 0.232 30 D C -1.274 175.167 176.300 0.235 0.000 1.183 30 D CA 1.015 55.191 54.000 0.292 0.000 0.647 30 D CB -1.387 39.533 40.800 0.200 0.000 1.013 30 D HN 0.616 nan 8.370 nan 0.000 0.415 31 H N 0.767 119.932 119.070 0.157 0.000 2.924 31 H HA 0.563 5.119 4.556 -0.000 0.000 0.333 31 H C -1.065 174.296 175.328 0.056 0.000 0.979 31 H CA -0.510 55.510 56.048 -0.046 0.000 1.326 31 H CB 0.511 30.156 29.762 -0.196 0.000 1.600 31 H HN 0.184 nan 8.280 nan 0.000 0.520 32 Y N 1.380 121.417 120.300 -0.439 0.000 2.717 32 Y HA 0.461 5.010 4.550 -0.000 0.000 0.345 32 Y C -2.408 173.225 175.900 -0.446 0.000 1.187 32 Y CA -1.330 56.489 58.100 -0.468 0.000 1.128 32 Y CB 0.040 38.226 38.460 -0.458 0.000 1.360 32 Y HN 0.315 nan 8.280 nan 0.000 0.467 33 V N 2.284 121.989 119.914 -0.350 0.000 2.435 33 V HA 0.735 4.855 4.120 -0.000 0.000 0.290 33 V C -0.514 175.461 176.094 -0.199 0.000 1.030 33 V CA -0.252 61.892 62.300 -0.260 0.000 0.881 33 V CB 1.482 33.143 31.823 -0.270 0.000 0.983 33 V HN 0.798 nan 8.190 nan 0.000 0.445 34 S N 3.334 119.005 115.700 -0.048 0.000 2.619 34 S HA 0.861 5.331 4.470 -0.000 0.000 0.280 34 S C -0.732 173.909 174.600 0.068 0.000 1.150 34 S CA 0.034 58.272 58.200 0.063 0.000 0.978 34 S CB 1.346 64.717 63.200 0.285 0.000 1.041 34 S HN 1.209 nan 8.310 nan 0.000 0.485 35 A N 3.260 126.110 122.820 0.049 0.000 2.515 35 A HA 0.859 5.179 4.320 -0.000 0.000 0.298 35 A C -0.735 176.882 177.584 0.055 0.000 1.059 35 A CA -0.679 51.374 52.037 0.027 0.000 0.698 35 A CB 1.933 20.907 19.000 -0.043 0.000 1.289 35 A HN 0.630 nan 8.150 nan 0.000 0.404 36 T N 1.364 115.954 114.554 0.060 0.000 2.841 36 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 36 T C -0.431 174.264 174.700 -0.009 0.000 0.991 36 T CA -0.412 61.747 62.100 0.098 0.000 0.966 36 T CB 0.989 69.937 68.868 0.133 0.000 0.962 36 T HN 0.928 nan 8.240 nan 0.000 0.438 37 K N 1.938 122.293 120.400 -0.075 0.000 4.326 37 K HA -0.101 4.219 4.320 -0.000 0.000 0.299 37 K C -0.618 175.915 176.600 -0.112 0.000 1.005 37 K CA 0.122 56.227 56.287 -0.305 0.000 0.935 37 K CB -1.553 30.608 32.500 -0.566 0.000 1.551 37 K HN 0.559 nan 8.250 nan 0.000 0.438 38 V N -1.324 118.578 119.914 -0.021 0.000 3.078 38 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 38 V C -0.513 175.694 176.094 0.188 0.000 1.138 38 V CA -1.056 61.286 62.300 0.070 0.000 1.007 38 V CB 2.049 33.924 31.823 0.087 0.000 1.045 38 V HN 0.336 nan 8.190 nan 0.000 0.432 39 K N 1.404 121.933 120.400 0.216 0.000 2.318 39 K HA 0.652 4.972 4.320 -0.000 0.000 0.249 39 K C 0.158 176.795 176.600 0.062 0.000 0.942 39 K CA -0.193 56.217 56.287 0.205 0.000 0.808 39 K CB 2.250 34.797 32.500 0.077 0.000 1.189 39 K HN 1.202 nan 8.250 nan 0.000 0.428 40 S N 0.848 116.384 115.700 -0.273 0.000 2.573 40 S HA 0.061 4.531 4.470 -0.000 0.000 0.277 40 S C 0.831 175.234 174.600 -0.328 0.000 1.346 40 S CA -0.184 57.544 58.200 -0.786 0.000 1.034 40 S CB 0.977 63.713 63.200 -0.772 0.000 0.879 40 S HN 0.520 nan 8.310 nan 0.000 0.528 41 V N -2.158 117.579 119.914 -0.294 0.000 3.432 41 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 41 V C -0.041 175.977 176.094 -0.127 0.000 1.464 41 V CA 0.338 62.550 62.300 -0.146 0.000 1.046 41 V CB -0.420 31.355 31.823 -0.080 0.000 0.887 41 V HN 0.884 nan 8.190 nan 0.000 0.441 42 D N -0.806 119.489 120.400 -0.175 0.000 2.779 42 D HA 0.620 5.260 4.640 -0.000 0.000 0.331 42 D C -1.432 174.773 176.300 -0.157 0.000 1.331 42 D CA 0.374 54.300 54.000 -0.123 0.000 0.866 42 D CB 1.935 42.692 40.800 -0.072 0.000 1.409 42 D HN 0.181 nan 8.370 nan 0.000 0.486 43 S N 0.150 115.784 115.700 -0.111 0.000 2.548 43 S HA 0.346 4.816 4.470 -0.000 0.000 0.278 43 S C -0.799 173.758 174.600 -0.072 0.000 1.150 43 S CA -0.617 57.509 58.200 -0.124 0.000 0.907 43 S CB 0.435 63.560 63.200 -0.124 0.000 1.108 43 S HN 0.427 nan 8.310 nan 0.000 0.459 44 F N 4.233 124.004 119.950 -0.298 0.000 2.208 44 F HA 0.540 5.067 4.527 0.000 0.000 0.282 44 F C 0.060 175.553 175.800 -0.511 0.000 1.071 44 F CA 0.219 57.989 58.000 -0.383 0.000 1.228 44 F CB 0.228 38.989 39.000 -0.398 0.000 1.088 44 F HN 0.585 nan 8.300 nan 0.000 0.512 45 F N 1.096 120.754 119.950 -0.487 0.000 2.483 45 F HA 0.231 4.759 4.527 0.000 0.000 0.329 45 F C 1.243 176.596 175.800 -0.744 0.000 1.064 45 F CA -1.052 56.423 58.000 -0.876 0.000 0.986 45 F CB 1.428 39.500 39.000 -1.547 0.000 1.218 45 F HN -0.129 nan 8.300 nan 0.000 0.484 46 K N 0.016 120.210 120.400 -0.344 0.000 2.442 46 K HA -0.169 4.151 4.320 -0.000 0.000 0.198 46 K C 0.770 177.359 176.600 -0.018 0.000 1.044 46 K CA 1.580 57.790 56.287 -0.128 0.000 0.948 46 K CB -0.310 32.192 32.500 0.004 0.000 0.762 46 K HN 0.814 nan 8.250 nan 0.000 0.472 47 W N 2.230 123.601 121.300 0.118 0.000 3.316 47 W HA 0.274 4.934 4.660 -0.000 0.000 0.327 47 W C -0.857 175.728 176.519 0.111 0.000 1.232 47 W CA -0.646 56.760 57.345 0.101 0.000 1.805 47 W CB -0.124 29.389 29.460 0.088 0.000 1.090 47 W HN 0.067 nan 8.180 nan 0.000 0.654 48 D N 0.375 120.722 120.400 -0.088 0.000 2.477 48 D HA 0.655 5.295 4.640 -0.000 0.000 0.234 48 D C -1.052 175.205 176.300 -0.071 0.000 1.048 48 D CA -0.713 53.273 54.000 -0.023 0.000 0.959 48 D CB 1.621 42.373 40.800 -0.081 0.000 1.408 48 D HN 0.038 nan 8.370 nan 0.000 0.496 49 L N 0.030 121.210 121.223 -0.073 0.000 2.401 49 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 49 L C -0.768 175.954 176.870 -0.245 0.000 0.991 49 L CA -1.082 53.662 54.840 -0.161 0.000 0.818 49 L CB 2.053 44.053 42.059 -0.099 0.000 1.321 49 L HN 0.413 nan 8.230 nan 0.000 0.413 50 I N 1.710 122.051 120.570 -0.381 0.000 2.404 50 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 50 I C -1.138 174.740 176.117 -0.400 0.000 0.992 50 I CA -0.512 60.574 61.300 -0.357 0.000 1.149 50 I CB 1.587 39.378 38.000 -0.349 0.000 1.315 50 I HN 0.373 nan 8.210 nan 0.000 0.446 51 Y N 3.546 123.772 120.300 -0.123 0.000 2.562 51 Y HA 0.391 4.941 4.550 -0.000 0.000 0.343 51 Y C 0.165 176.053 175.900 -0.019 0.000 1.025 51 Y CA -1.083 56.982 58.100 -0.058 0.000 1.082 51 Y CB 1.330 39.759 38.460 -0.052 0.000 1.264 51 Y HN 0.401 nan 8.280 nan 0.000 0.478 52 N N 2.863 121.667 118.700 0.173 0.000 2.500 52 N HA 0.402 5.142 4.740 -0.000 0.000 0.236 52 N C -1.306 174.280 175.510 0.126 0.000 1.022 52 N CA 0.139 53.261 53.050 0.121 0.000 0.935 52 N CB 0.414 38.947 38.487 0.076 0.000 1.147 52 N HN 0.525 nan 8.380 nan 0.000 0.512 53 I N 0.846 121.502 120.570 0.143 0.000 2.534 53 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 53 I C -0.157 176.051 176.117 0.152 0.000 1.077 53 I CA -0.518 60.861 61.300 0.133 0.000 1.051 53 I CB 1.970 40.051 38.000 0.136 0.000 1.234 53 I HN 0.102 nan 8.210 nan 0.000 0.425 54 S N 2.950 118.664 115.700 0.023 0.000 2.565 54 S HA 0.194 4.663 4.470 -0.000 0.000 0.290 54 S C -0.310 174.087 174.600 -0.338 0.000 1.150 54 S CA -0.475 57.642 58.200 -0.138 0.000 1.058 54 S CB 1.407 64.547 63.200 -0.100 0.000 1.032 54 S HN 0.579 nan 8.310 nan 0.000 0.510 55 D N 2.426 122.370 120.400 -0.760 0.000 2.551 55 D HA 0.072 4.712 4.640 -0.000 0.000 0.223 55 D C 1.298 177.397 176.300 -0.336 0.000 1.144 55 D CA -0.298 53.235 54.000 -0.779 0.000 1.025 55 D CB 0.150 40.290 40.800 -1.100 0.000 1.085 55 D HN 0.374 nan 8.370 nan 0.000 0.506 56 K N 2.665 122.943 120.400 -0.203 0.000 2.160 56 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 56 K C 1.329 177.869 176.600 -0.101 0.000 1.047 56 K CA 0.902 57.119 56.287 -0.117 0.000 0.930 56 K CB -0.183 32.277 32.500 -0.066 0.000 0.720 56 K HN 0.332 nan 8.250 nan 0.000 0.450 57 K N 0.618 120.950 120.400 -0.113 0.000 1.970 57 K HA -0.070 4.250 4.320 -0.000 0.000 0.225 57 K C 1.478 178.037 176.600 -0.067 0.000 1.045 57 K CA 1.250 57.491 56.287 -0.078 0.000 1.002 57 K CB -0.095 32.355 32.500 -0.083 0.000 0.743 57 K HN 0.054 nan 8.250 nan 0.000 0.445 58 L N 0.954 122.132 121.223 -0.076 0.000 2.965 58 L HA 0.178 4.518 4.340 -0.000 0.000 0.254 58 L C -0.456 176.365 176.870 -0.081 0.000 1.220 58 L CA 0.175 54.981 54.840 -0.056 0.000 1.023 58 L CB -0.185 41.861 42.059 -0.021 0.000 1.355 58 L HN 0.305 nan 8.230 nan 0.000 0.545 59 K N 0.771 121.089 120.400 -0.136 0.000 3.156 59 K HA -0.252 4.068 4.320 -0.000 0.000 0.266 59 K C 0.534 177.060 176.600 -0.124 0.000 0.966 59 K CA 0.486 56.683 56.287 -0.150 0.000 0.719 59 K CB -2.031 30.416 32.500 -0.089 0.000 1.333 59 K HN 0.553 nan 8.250 nan 0.000 0.468 60 N N -0.573 118.040 118.700 -0.145 0.000 2.353 60 N HA -0.005 4.735 4.740 -0.000 0.000 0.185 60 N C -0.043 175.577 175.510 0.183 0.000 1.098 60 N CA 0.295 53.361 53.050 0.027 0.000 0.872 60 N CB 0.239 38.815 38.487 0.149 0.000 0.970 60 N HN 0.518 nan 8.380 nan 0.000 0.467 61 Y N -2.270 118.075 120.300 0.075 0.000 2.687 61 Y HA 0.265 4.815 4.550 0.001 0.000 0.338 61 Y C -1.493 174.427 175.900 0.034 0.000 1.189 61 Y CA -1.423 56.718 58.100 0.069 0.000 1.097 61 Y CB 0.490 39.011 38.460 0.101 0.000 1.342 61 Y HN -0.169 nan 8.280 nan 0.000 0.461 62 D N -0.815 119.715 120.400 0.217 0.000 2.516 62 D HA 0.194 4.834 4.640 -0.000 0.000 0.241 62 D C -0.613 175.813 176.300 0.210 0.000 1.246 62 D CA -0.034 54.049 54.000 0.138 0.000 0.808 62 D CB 0.593 41.421 40.800 0.047 0.000 1.147 62 D HN 0.353 nan 8.370 nan 0.000 0.527 63 K N 0.777 121.339 120.400 0.269 0.000 2.397 63 K HA 0.619 4.939 4.320 -0.000 0.000 0.253 63 K C -1.167 175.553 176.600 0.201 0.000 0.932 63 K CA -0.811 55.617 56.287 0.235 0.000 0.795 63 K CB 3.331 36.003 32.500 0.287 0.000 1.159 63 K HN -0.123 nan 8.250 nan 0.000 0.424 64 V N 2.471 122.421 119.914 0.059 0.000 2.588 64 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 64 V C -0.396 175.534 176.094 -0.272 0.000 1.042 64 V CA -0.945 61.276 62.300 -0.133 0.000 0.877 64 V CB 2.181 33.904 31.823 -0.166 0.000 0.996 64 V HN 0.619 nan 8.190 nan 0.000 0.425 65 K N 2.194 122.306 120.400 -0.480 0.000 2.274 65 K HA 0.641 4.961 4.320 -0.000 0.000 0.262 65 K C -0.825 175.568 176.600 -0.346 0.000 0.961 65 K CA -0.232 55.700 56.287 -0.593 0.000 0.833 65 K CB 1.804 33.658 32.500 -1.077 0.000 1.102 65 K HN 0.746 nan 8.250 nan 0.000 0.436 66 T N 2.930 117.370 114.554 -0.190 0.000 2.807 66 T HA 0.278 4.628 4.350 -0.000 0.000 0.279 66 T C -1.098 173.573 174.700 -0.049 0.000 0.993 66 T CA -0.574 61.450 62.100 -0.126 0.000 0.970 66 T CB 0.960 69.804 68.868 -0.040 0.000 0.950 66 T HN 0.652 nan 8.240 nan 0.000 0.441 67 E N 3.599 123.768 120.200 -0.053 0.000 2.231 67 E HA 0.554 4.904 4.350 -0.000 0.000 0.277 67 E C -0.573 176.224 176.600 0.329 0.000 0.999 67 E CA -0.614 55.907 56.400 0.202 0.000 0.827 67 E CB 1.592 31.451 29.700 0.264 0.000 1.101 67 E HN 0.523 nan 8.360 nan 0.000 0.393 68 L N 2.447 123.899 121.223 0.381 0.000 2.286 68 L HA 0.264 4.604 4.340 -0.000 0.000 0.265 68 L C 0.950 177.961 176.870 0.236 0.000 1.012 68 L CA -0.746 54.264 54.840 0.284 0.000 0.818 68 L CB 0.748 42.955 42.059 0.245 0.000 1.337 68 L HN 0.500 nan 8.230 nan 0.000 0.438 69 L N 1.370 122.668 121.223 0.126 0.000 2.187 69 L HA -0.088 4.252 4.340 -0.000 0.000 0.213 69 L C 0.278 177.146 176.870 -0.004 0.000 1.100 69 L CA 1.644 56.496 54.840 0.020 0.000 0.765 69 L CB -0.710 41.347 42.059 -0.002 0.000 0.904 69 L HN 0.977 nan 8.230 nan 0.000 0.437 70 N N -4.262 114.498 118.700 0.101 0.000 3.227 70 N HA 0.044 4.784 4.740 -0.000 0.000 0.241 70 N C 0.233 175.874 175.510 0.219 0.000 1.480 70 N CA -0.137 52.986 53.050 0.120 0.000 0.886 70 N CB 0.109 38.624 38.487 0.047 0.000 1.406 70 N HN -0.018 nan 8.380 nan 0.000 0.514 71 E N -0.600 119.729 120.200 0.214 0.000 2.110 71 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 71 E C 0.154 176.827 176.600 0.122 0.000 0.988 71 E CA 1.655 58.168 56.400 0.189 0.000 0.804 71 E CB -0.138 29.654 29.700 0.154 0.000 0.745 71 E HN 0.550 nan 8.360 nan 0.000 0.458 72 D N 0.614 121.067 120.400 0.088 0.000 2.123 72 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 72 D C 2.133 178.472 176.300 0.064 0.000 0.992 72 D CA 0.806 54.839 54.000 0.055 0.000 0.833 72 D CB -0.199 40.620 40.800 0.032 0.000 0.954 72 D HN 0.289 nan 8.370 nan 0.000 0.455 73 L N 0.686 121.974 121.223 0.108 0.000 2.046 73 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 73 L C 2.564 179.570 176.870 0.226 0.000 1.077 73 L CA 1.203 56.144 54.840 0.168 0.000 0.747 73 L CB -0.345 41.834 42.059 0.200 0.000 0.896 73 L HN -0.015 nan 8.230 nan 0.000 0.432 74 A N -0.163 122.776 122.820 0.197 0.000 1.877 74 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 74 A C 2.310 179.967 177.584 0.122 0.000 1.186 74 A CA 1.657 53.803 52.037 0.181 0.000 0.620 74 A CB -0.370 18.717 19.000 0.144 0.000 0.822 74 A HN 0.288 nan 8.150 nan 0.000 0.443 75 K N -0.372 120.073 120.400 0.074 0.000 2.063 75 K HA -0.204 4.115 4.320 -0.000 0.000 0.208 75 K C 2.219 178.815 176.600 -0.007 0.000 1.048 75 K CA 1.737 58.041 56.287 0.028 0.000 0.928 75 K CB -0.188 32.321 32.500 0.015 0.000 0.713 75 K HN 0.521 nan 8.250 nan 0.000 0.442 76 K N 0.165 120.535 120.400 -0.050 0.000 2.074 76 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 76 K C 1.419 177.834 176.600 -0.307 0.000 1.048 76 K CA 1.761 57.915 56.287 -0.222 0.000 0.926 76 K CB -0.053 32.238 32.500 -0.347 0.000 0.713 76 K HN 0.211 nan 8.250 nan 0.000 0.444 77 Y N -0.111 120.220 120.300 0.053 0.000 2.449 77 Y HA 0.143 4.693 4.550 -0.000 0.000 0.254 77 Y C 1.917 177.854 175.900 0.062 0.000 1.140 77 Y CA -0.087 58.056 58.100 0.073 0.000 1.272 77 Y CB 0.331 38.857 38.460 0.110 0.000 1.114 77 Y HN 0.011 nan 8.280 nan 0.000 0.525 78 K N 0.771 121.254 120.400 0.138 0.000 2.052 78 K HA -0.224 4.096 4.320 -0.000 0.000 0.215 78 K C 0.237 176.857 176.600 0.033 0.000 1.053 78 K CA 2.253 58.571 56.287 0.051 0.000 0.934 78 K CB -0.083 32.424 32.500 0.011 0.000 0.717 78 K HN 0.231 nan 8.250 nan 0.000 0.450 79 D N 0.631 121.054 120.400 0.039 0.000 2.463 79 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 79 D C -0.377 175.958 176.300 0.059 0.000 1.174 79 D CA 0.124 54.143 54.000 0.032 0.000 0.829 79 D CB 0.492 41.298 40.800 0.010 0.000 0.993 79 D HN 0.197 nan 8.370 nan 0.000 0.497 80 E N 0.522 120.788 120.200 0.110 0.000 2.283 80 E HA 0.283 4.633 4.350 -0.000 0.000 0.267 80 E C -0.013 176.681 176.600 0.156 0.000 1.045 80 E CA -0.744 55.736 56.400 0.135 0.000 0.884 80 E CB 2.701 32.518 29.700 0.195 0.000 1.106 80 E HN -0.173 nan 8.360 nan 0.000 0.408 81 V N 2.868 122.860 119.914 0.130 0.000 2.368 81 V HA 0.209 4.329 4.120 -0.000 0.000 0.266 81 V C 0.523 176.711 176.094 0.157 0.000 1.045 81 V CA -0.368 61.993 62.300 0.102 0.000 0.899 81 V CB 0.663 32.509 31.823 0.039 0.000 1.006 81 V HN 0.466 nan 8.190 nan 0.000 0.470 82 V N 1.843 121.848 119.914 0.152 0.000 3.145 82 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 82 V C -0.985 175.167 176.094 0.097 0.000 1.238 82 V CA -0.874 61.516 62.300 0.150 0.000 1.066 82 V CB 2.642 34.529 31.823 0.108 0.000 1.144 82 V HN 0.614 nan 8.190 nan 0.000 0.465 83 D N -0.108 120.336 120.400 0.073 0.000 2.433 83 D HA 0.745 5.385 4.640 -0.000 0.000 0.236 83 D C -1.240 175.019 176.300 -0.068 0.000 1.026 83 D CA -0.098 53.941 54.000 0.066 0.000 0.884 83 D CB 2.373 43.275 40.800 0.170 0.000 1.384 83 D HN 0.571 nan 8.370 nan 0.000 0.477 84 V N 1.785 121.653 119.914 -0.077 0.000 2.709 84 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 84 V C -1.344 174.760 176.094 0.018 0.000 1.062 84 V CA -0.787 61.435 62.300 -0.130 0.000 0.901 84 V CB 2.049 33.682 31.823 -0.315 0.000 1.003 84 V HN 0.536 nan 8.190 nan 0.000 0.425 85 Y N 2.246 122.487 120.300 -0.098 0.000 2.399 85 Y HA 0.767 5.316 4.550 -0.000 0.000 0.327 85 Y C 0.028 175.886 175.900 -0.070 0.000 1.111 85 Y CA 0.183 58.255 58.100 -0.046 0.000 1.047 85 Y CB 2.200 40.628 38.460 -0.053 0.000 1.259 85 Y HN 0.934 nan 8.280 nan 0.000 0.434 86 G N 1.697 110.352 108.800 -0.242 0.000 2.451 86 G HA2 0.361 4.321 3.960 -0.000 0.000 0.292 86 G HA3 0.361 4.321 3.960 -0.000 0.000 0.292 86 G C -1.862 172.955 174.900 -0.137 0.000 1.427 86 G CA -0.851 44.181 45.100 -0.113 0.000 0.792 86 G HN 0.553 nan 8.290 nan 0.000 0.498 87 S N -0.702 114.982 115.700 -0.027 0.000 2.452 87 S HA 0.516 4.986 4.470 -0.000 0.000 0.284 87 S C 0.464 175.107 174.600 0.073 0.000 1.171 87 S CA -0.521 57.697 58.200 0.029 0.000 1.064 87 S CB -0.341 62.899 63.200 0.068 0.000 0.967 87 S HN 0.840 nan 8.310 nan 0.000 0.484 88 N N 2.939 121.617 118.700 -0.036 0.000 2.477 88 N HA 0.691 5.431 4.740 -0.000 0.000 0.284 88 N C -0.906 174.716 175.510 0.187 0.000 1.182 88 N CA -0.872 52.134 53.050 -0.074 0.000 0.949 88 N CB 0.753 38.975 38.487 -0.442 0.000 1.204 88 N HN 0.607 nan 8.380 nan 0.000 0.526 89 Y N -3.274 116.953 120.300 -0.121 0.000 2.609 89 Y HA 0.516 5.066 4.550 0.000 0.000 0.342 89 Y C -0.819 174.900 175.900 -0.302 0.000 1.058 89 Y CA -1.141 56.952 58.100 -0.011 0.000 1.055 89 Y CB 0.963 39.464 38.460 0.068 0.000 1.292 89 Y HN 0.578 nan 8.280 nan 0.000 0.476 90 Y N 0.012 120.385 120.300 0.121 0.000 2.701 90 Y HA 0.306 4.856 4.550 -0.000 0.000 0.275 90 Y C 0.452 176.346 175.900 -0.010 0.000 1.133 90 Y CA -0.224 57.857 58.100 -0.033 0.000 1.241 90 Y CB 0.392 38.863 38.460 0.018 0.000 1.389 90 Y HN 0.359 nan 8.280 nan 0.000 0.486 91 V N 3.092 123.156 119.914 0.250 0.000 2.493 91 V HA -0.094 4.026 4.120 -0.000 0.000 0.292 91 V C 0.269 176.419 176.094 0.093 0.000 1.016 91 V CA 0.717 63.091 62.300 0.123 0.000 1.097 91 V CB -0.744 31.135 31.823 0.093 0.000 0.947 91 V HN 0.666 nan 8.190 nan 0.000 0.479 92 N N 1.230 119.851 118.700 -0.132 0.000 2.776 92 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 92 N C 0.081 175.281 175.510 -0.518 0.000 1.111 92 N CA 0.597 53.416 53.050 -0.384 0.000 0.711 92 N CB -0.860 37.635 38.487 0.014 0.000 1.065 92 N HN 0.771 nan 8.380 nan 0.000 0.556 93 c N 1.753 120.005 118.600 -0.580 0.000 2.265 93 c HA 0.586 5.156 4.570 -0.000 0.000 0.332 93 c C -0.599 173.146 174.090 -0.574 0.000 1.248 93 c CA -0.359 55.701 56.329 -0.449 0.000 1.727 93 c CB -1.018 41.188 42.510 -0.506 0.000 2.348 93 c HN 0.262 nan 8.230 nan 0.000 0.519 94 Y N 5.950 126.257 120.300 0.011 0.000 2.492 94 Y HA 0.803 5.353 4.550 -0.000 0.000 0.346 94 Y C -0.125 175.629 175.900 -0.244 0.000 0.997 94 Y CA -1.069 56.949 58.100 -0.137 0.000 1.025 94 Y CB 1.378 39.798 38.460 -0.065 0.000 1.263 94 Y HN 0.789 nan 8.280 nan 0.000 0.454 95 F N -0.847 118.806 119.950 -0.495 0.000 2.767 95 F HA 0.548 5.075 4.527 -0.000 0.000 0.317 95 F C -1.122 174.292 175.800 -0.643 0.000 1.119 95 F CA -1.013 56.317 58.000 -1.117 0.000 0.971 95 F CB 0.483 38.971 39.000 -0.853 0.000 1.251 95 F HN 0.417 nan 8.300 nan 0.000 0.450 107 G N 0.085 108.916 108.800 0.050 0.000 2.606 107 G HA2 0.581 4.540 3.960 -0.000 0.000 0.252 107 G HA3 0.581 4.540 3.960 -0.000 0.000 0.252 107 G C -0.249 174.733 174.900 0.137 0.000 1.206 107 G CA -0.325 44.830 45.100 0.091 0.000 0.861 107 G HN 0.677 nan 8.290 nan 0.000 0.561 108 K N -0.607 119.856 120.400 0.104 0.000 2.435 108 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 108 K C -0.782 175.814 176.600 -0.007 0.000 0.954 108 K CA -0.690 55.631 56.287 0.057 0.000 0.820 108 K CB 2.515 34.857 32.500 -0.264 0.000 1.292 108 K HN 0.506 nan 8.250 nan 0.000 0.436 109 T N -0.007 114.436 114.554 -0.184 0.000 2.868 109 T HA 0.524 4.874 4.350 -0.000 0.000 0.306 109 T C -1.333 173.038 174.700 -0.549 0.000 1.224 109 T CA -0.428 61.291 62.100 -0.635 0.000 1.012 109 T CB 0.852 69.049 68.868 -1.119 0.000 1.221 109 T HN 0.698 nan 8.240 nan 0.000 0.499 110 c N 3.798 121.891 118.600 -0.845 0.000 2.719 110 c HA 0.982 5.552 4.570 -0.000 0.000 0.327 110 c C -0.124 173.557 174.090 -0.683 0.000 1.238 110 c CA -0.696 55.141 56.329 -0.821 0.000 1.727 110 c CB 1.002 42.851 42.510 -1.102 0.000 2.256 110 c HN 1.085 nan 8.230 nan 0.000 0.489 111 M N 0.402 119.763 119.600 -0.398 0.000 3.472 111 M HA 0.652 5.132 4.480 -0.000 0.000 0.293 111 M C -2.335 173.794 176.300 -0.284 0.000 1.316 111 M CA -0.652 54.565 55.300 -0.139 0.000 0.857 111 M CB 1.596 34.122 32.600 -0.123 0.000 1.708 111 M HN 0.587 nan 8.290 nan 0.000 0.505 112 Y N -0.208 120.173 120.300 0.135 0.000 2.545 112 Y HA 0.717 5.267 4.550 0.000 0.000 0.348 112 Y C 0.984 176.931 175.900 0.077 0.000 1.002 112 Y CA 0.347 58.523 58.100 0.127 0.000 1.039 112 Y CB 1.893 40.443 38.460 0.149 0.000 1.271 112 Y HN 1.146 nan 8.280 nan 0.000 0.467 113 G N 1.231 110.163 108.800 0.220 0.000 2.632 113 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.322 113 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.322 113 G C 1.092 175.989 174.900 -0.006 0.000 1.326 113 G CA 0.863 46.018 45.100 0.091 0.000 0.986 113 G HN 2.090 nan 8.290 nan 0.000 0.541 114 G N -1.869 106.902 108.800 -0.049 0.000 2.162 114 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 114 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 114 G C 0.356 175.171 174.900 -0.142 0.000 0.976 114 G CA 0.861 45.914 45.100 -0.078 0.000 0.655 114 G HN 1.415 nan 8.290 nan 0.000 0.533 115 I N 1.698 122.124 120.570 -0.240 0.000 2.392 115 I HA 0.597 4.766 4.170 -0.000 0.000 0.295 115 I C 0.446 176.311 176.117 -0.421 0.000 0.985 115 I CA -0.126 60.930 61.300 -0.406 0.000 1.221 115 I CB 1.944 39.529 38.000 -0.691 0.000 1.366 115 I HN 0.246 nan 8.210 nan 0.000 0.467 116 T N 1.884 116.293 114.554 -0.242 0.000 2.952 116 T HA 0.324 4.674 4.350 -0.000 0.000 0.305 116 T C -0.636 174.110 174.700 0.076 0.000 1.064 116 T CA -1.089 60.976 62.100 -0.059 0.000 1.008 116 T CB 1.827 70.664 68.868 -0.051 0.000 1.078 116 T HN 0.550 nan 8.240 nan 0.000 0.459 117 K N 1.300 121.825 120.400 0.208 0.000 2.489 117 K HA -0.037 4.283 4.320 -0.000 0.000 0.278 117 K C 0.847 177.546 176.600 0.164 0.000 1.000 117 K CA -0.207 56.210 56.287 0.217 0.000 1.012 117 K CB 0.294 32.902 32.500 0.180 0.000 0.903 117 K HN 0.851 nan 8.250 nan 0.000 0.485 118 H N 2.630 121.767 119.070 0.111 0.000 2.497 118 H HA -0.016 4.540 4.556 -0.000 0.000 0.282 118 H C -0.392 175.018 175.328 0.137 0.000 1.003 118 H CA 0.451 56.590 56.048 0.151 0.000 1.307 118 H CB 0.436 30.271 29.762 0.122 0.000 1.437 118 H HN 0.681 nan 8.280 nan 0.000 0.544 119 E N 0.676 120.997 120.200 0.201 0.000 2.498 119 E HA 0.116 4.465 4.350 -0.000 0.000 0.252 119 E C 0.716 177.332 176.600 0.027 0.000 1.025 119 E CA 0.854 57.329 56.400 0.125 0.000 0.938 119 E CB -0.474 29.289 29.700 0.105 0.000 0.947 119 E HN 0.558 nan 8.360 nan 0.000 0.478 120 G N 4.920 113.718 108.800 -0.003 0.000 2.356 120 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.296 120 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.296 120 G C 0.560 175.403 174.900 -0.096 0.000 1.022 120 G CA 0.740 45.818 45.100 -0.037 0.000 0.961 120 G HN 0.718 nan 8.290 nan 0.000 0.510 121 N N -1.042 117.569 118.700 -0.148 0.000 2.177 121 N HA 0.057 4.797 4.740 -0.000 0.000 0.218 121 N C 0.249 175.396 175.510 -0.606 0.000 1.182 121 N CA -0.311 52.556 53.050 -0.306 0.000 0.882 121 N CB 0.446 38.768 38.487 -0.274 0.000 1.052 121 N HN 0.587 nan 8.380 nan 0.000 0.519 122 H N -0.740 118.036 119.070 -0.490 0.000 2.693 122 H HA 0.280 4.836 4.556 -0.000 0.000 0.348 122 H C -0.923 174.050 175.328 -0.591 0.000 1.222 122 H CA -0.292 55.409 56.048 -0.579 0.000 1.270 122 H CB 1.180 30.732 29.762 -0.351 0.000 1.798 122 H HN -0.076 nan 8.280 nan 0.000 0.592 123 F N 1.033 121.035 119.950 0.087 0.000 2.450 123 F HA 0.109 4.635 4.527 -0.000 0.000 0.332 123 F C 0.598 176.427 175.800 0.048 0.000 1.093 123 F CA -1.149 56.876 58.000 0.042 0.000 1.003 123 F CB 1.129 40.139 39.000 0.017 0.000 1.151 123 F HN 0.440 nan 8.300 nan 0.000 0.474 124 D N 1.389 121.916 120.400 0.211 0.000 2.382 124 D HA 0.037 4.677 4.640 -0.000 0.000 0.245 124 D C -0.265 176.103 176.300 0.113 0.000 1.120 124 D CA -0.145 53.930 54.000 0.124 0.000 0.890 124 D CB 0.703 41.556 40.800 0.088 0.000 1.201 124 D HN 0.852 nan 8.370 nan 0.000 0.433 125 N N 0.672 119.422 118.700 0.083 0.000 2.815 125 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 125 N C 0.696 176.252 175.510 0.077 0.000 1.110 125 N CA 0.095 53.185 53.050 0.067 0.000 0.699 125 N CB -1.354 37.164 38.487 0.051 0.000 1.040 125 N HN 0.879 nan 8.380 nan 0.000 0.555 126 G N 0.165 109.024 108.800 0.098 0.000 2.321 126 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.287 126 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.287 126 G C -0.113 174.855 174.900 0.114 0.000 1.018 126 G CA 0.696 45.862 45.100 0.109 0.000 0.855 126 G HN 0.727 nan 8.290 nan 0.000 0.507 127 N N -0.483 118.302 118.700 0.141 0.000 2.497 127 N HA 0.468 5.207 4.740 -0.000 0.000 0.271 127 N C 0.434 175.998 175.510 0.089 0.000 1.142 127 N CA -0.332 52.758 53.050 0.067 0.000 0.965 127 N CB 0.675 39.164 38.487 0.003 0.000 1.077 127 N HN 0.247 nan 8.380 nan 0.000 0.462 128 L N 1.828 123.039 121.223 -0.020 0.000 2.331 128 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 128 L C 0.044 176.798 176.870 -0.194 0.000 1.022 128 L CA -0.865 53.968 54.840 -0.012 0.000 0.812 128 L CB 1.624 43.691 42.059 0.013 0.000 1.257 128 L HN 0.430 nan 8.230 nan 0.000 0.435 129 Q N 2.467 122.168 119.800 -0.164 0.000 2.257 129 Q HA 0.297 4.637 4.340 -0.000 0.000 0.255 129 Q C -0.962 174.976 176.000 -0.103 0.000 0.920 129 Q CA -0.282 55.388 55.803 -0.222 0.000 0.927 129 Q CB 1.121 29.771 28.738 -0.148 0.000 1.229 129 Q HN 0.403 nan 8.270 nan 0.000 0.433 130 N N 2.393 121.025 118.700 -0.113 0.000 2.498 130 N HA 0.411 5.151 4.740 -0.000 0.000 0.287 130 N C -1.252 174.203 175.510 -0.092 0.000 1.097 130 N CA -0.202 52.793 53.050 -0.092 0.000 0.973 130 N CB 1.586 40.017 38.487 -0.092 0.000 1.153 130 N HN 0.373 nan 8.380 nan 0.000 0.472 131 V N 2.395 122.245 119.914 -0.107 0.000 2.588 131 V HA 0.258 4.378 4.120 -0.000 0.000 0.304 131 V C -0.052 175.923 176.094 -0.198 0.000 1.042 131 V CA -0.958 61.272 62.300 -0.117 0.000 0.877 131 V CB 2.010 33.785 31.823 -0.081 0.000 0.996 131 V HN 0.461 nan 8.190 nan 0.000 0.425 132 L N 6.284 127.390 121.223 -0.194 0.000 2.410 132 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 132 L C -0.395 176.256 176.870 -0.364 0.000 1.152 132 L CA 0.767 55.450 54.840 -0.261 0.000 0.855 132 L CB 1.016 42.967 42.059 -0.180 0.000 1.129 132 L HN 0.476 nan 8.230 nan 0.000 0.463 133 V N 6.439 126.011 119.914 -0.570 0.000 2.483 133 V HA 0.549 4.668 4.120 -0.000 0.000 0.297 133 V C -0.134 175.624 176.094 -0.561 0.000 1.027 133 V CA -0.675 61.217 62.300 -0.680 0.000 0.855 133 V CB 1.648 32.757 31.823 -1.190 0.000 0.995 133 V HN 0.714 nan 8.190 nan 0.000 0.424 134 R N 3.093 123.398 120.500 -0.326 0.000 2.387 134 R HA 0.715 5.055 4.340 -0.000 0.000 0.314 134 R C -1.192 174.937 176.300 -0.285 0.000 0.958 134 R CA -0.623 55.310 56.100 -0.278 0.000 0.846 134 R CB 2.323 32.505 30.300 -0.197 0.000 1.147 134 R HN 0.532 nan 8.270 nan 0.000 0.447 135 V N 4.394 124.111 119.914 -0.328 0.000 2.439 135 V HA 0.320 4.440 4.120 -0.000 0.000 0.282 135 V C -0.838 174.931 176.094 -0.543 0.000 1.039 135 V CA -0.589 61.539 62.300 -0.287 0.000 0.913 135 V CB 0.875 32.639 31.823 -0.099 0.000 0.983 135 V HN 0.579 nan 8.190 nan 0.000 0.460 136 Y N 2.226 122.307 120.300 -0.366 0.000 2.350 136 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 136 Y C 0.298 176.051 175.900 -0.245 0.000 0.961 136 Y CA -0.791 57.111 58.100 -0.330 0.000 1.100 136 Y CB 1.692 39.835 38.460 -0.527 0.000 1.179 136 Y HN 0.601 nan 8.280 nan 0.000 0.454 137 E N 3.478 123.664 120.200 -0.024 0.000 2.145 137 E HA 0.268 4.618 4.350 -0.000 0.000 0.262 137 E C -0.729 175.904 176.600 0.055 0.000 0.883 137 E CA -0.673 55.734 56.400 0.011 0.000 0.748 137 E CB 0.765 30.494 29.700 0.048 0.000 1.140 137 E HN 0.592 nan 8.360 nan 0.000 0.417 138 N N 3.850 122.591 118.700 0.067 0.000 2.738 138 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 138 N C -0.530 175.023 175.510 0.073 0.000 1.047 138 N CA 1.281 54.373 53.050 0.070 0.000 0.707 138 N CB -0.755 37.770 38.487 0.064 0.000 0.937 138 N HN 0.807 nan 8.380 nan 0.000 0.545 139 K N -2.891 117.567 120.400 0.097 0.000 3.547 139 K HA -0.252 4.068 4.320 -0.000 0.000 0.309 139 K C -0.127 176.577 176.600 0.174 0.000 1.324 139 K CA 1.391 57.749 56.287 0.119 0.000 0.988 139 K CB -0.627 31.916 32.500 0.072 0.000 1.261 139 K HN 0.476 nan 8.250 nan 0.000 0.444 140 R N 1.208 121.798 120.500 0.150 0.000 2.562 140 R HA 0.230 4.570 4.340 -0.000 0.000 0.298 140 R C -0.335 175.960 176.300 -0.007 0.000 0.961 140 R CA -1.010 55.157 56.100 0.111 0.000 0.881 140 R CB 1.130 31.454 30.300 0.040 0.000 1.159 140 R HN 0.006 nan 8.270 nan 0.000 0.450 141 N N 1.504 120.105 118.700 -0.164 0.000 2.427 141 N HA -0.050 4.690 4.740 -0.000 0.000 0.269 141 N C 0.669 175.997 175.510 -0.303 0.000 1.235 141 N CA 0.350 53.043 53.050 -0.595 0.000 0.934 141 N CB 0.972 39.100 38.487 -0.597 0.000 1.121 141 N HN 0.663 nan 8.380 nan 0.000 0.480 142 T N 1.526 115.916 114.554 -0.274 0.000 2.953 142 T HA 0.162 4.512 4.350 -0.000 0.000 0.247 142 T C 1.107 175.740 174.700 -0.112 0.000 1.029 142 T CA 0.478 62.495 62.100 -0.139 0.000 1.144 142 T CB -0.272 68.546 68.868 -0.084 0.000 0.870 142 T HN 0.544 nan 8.240 nan 0.000 0.446 143 I N -1.433 119.066 120.570 -0.118 0.000 2.994 143 I HA 0.821 4.991 4.170 -0.000 0.000 0.306 143 I C -1.689 174.415 176.117 -0.021 0.000 1.195 143 I CA -1.237 60.043 61.300 -0.033 0.000 1.001 143 I CB 2.647 40.675 38.000 0.047 0.000 1.244 143 I HN -0.059 nan 8.210 nan 0.000 0.437 144 S N 2.494 118.222 115.700 0.047 0.000 2.564 144 S HA 0.916 5.386 4.470 -0.000 0.000 0.274 144 S C -0.980 173.716 174.600 0.159 0.000 1.124 144 S CA -0.519 57.691 58.200 0.017 0.000 0.869 144 S CB 1.962 65.102 63.200 -0.101 0.000 1.105 144 S HN 0.800 nan 8.310 nan 0.000 0.472 145 F N -0.467 119.348 119.950 -0.225 0.000 3.397 145 F HA 0.774 5.301 4.527 -0.000 0.000 0.327 145 F C -1.571 174.064 175.800 -0.275 0.000 1.143 145 F CA -1.124 56.704 58.000 -0.286 0.000 0.864 145 F CB 0.676 39.361 39.000 -0.525 0.000 1.530 145 F HN 0.476 nan 8.300 nan 0.000 0.498 146 E N 0.654 120.738 120.200 -0.193 0.000 2.383 146 E HA 0.638 4.988 4.350 -0.000 0.000 0.275 146 E C -1.501 175.027 176.600 -0.121 0.000 0.918 146 E CA -1.286 54.958 56.400 -0.260 0.000 0.764 146 E CB 3.283 32.895 29.700 -0.147 0.000 1.252 146 E HN 0.713 nan 8.360 nan 0.000 0.449 147 V N -1.219 118.606 119.914 -0.147 0.000 3.103 147 V HA 0.658 4.778 4.120 -0.000 0.000 0.318 147 V C -0.876 175.184 176.094 -0.056 0.000 1.114 147 V CA -0.826 61.446 62.300 -0.046 0.000 1.020 147 V CB 1.666 33.476 31.823 -0.022 0.000 1.085 147 V HN 0.777 nan 8.190 nan 0.000 0.446 148 Q N 0.331 120.108 119.800 -0.038 0.000 2.421 148 Q HA 0.776 5.116 4.340 -0.000 0.000 0.280 148 Q C -0.997 174.969 176.000 -0.056 0.000 1.085 148 Q CA -0.608 55.170 55.803 -0.041 0.000 0.807 148 Q CB 2.362 31.085 28.738 -0.026 0.000 1.405 148 Q HN 0.851 nan 8.270 nan 0.000 0.419 149 T N -0.481 114.056 114.554 -0.027 0.000 2.896 149 T HA 0.235 4.585 4.350 -0.000 0.000 0.297 149 T C -0.784 173.965 174.700 0.081 0.000 1.108 149 T CA -0.482 61.596 62.100 -0.038 0.000 1.004 149 T CB 1.353 70.180 68.868 -0.067 0.000 1.159 149 T HN 0.763 nan 8.240 nan 0.000 0.499 150 D N 1.810 122.237 120.400 0.044 0.000 2.342 150 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 150 D C -0.044 176.155 176.300 -0.168 0.000 1.101 150 D CA -0.200 53.870 54.000 0.117 0.000 0.837 150 D CB 0.298 41.174 40.800 0.126 0.000 0.938 150 D HN 0.424 nan 8.370 nan 0.000 0.508 151 K N 0.364 120.647 120.400 -0.195 0.000 2.259 151 K HA 0.362 4.682 4.320 -0.000 0.000 0.249 151 K C 0.614 177.045 176.600 -0.282 0.000 0.942 151 K CA -0.784 55.236 56.287 -0.445 0.000 0.816 151 K CB 2.617 34.914 32.500 -0.338 0.000 1.155 151 K HN -0.280 nan 8.250 nan 0.000 0.428 152 K N 0.353 120.489 120.400 -0.439 0.000 2.044 152 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 152 K C 0.754 177.325 176.600 -0.047 0.000 1.049 152 K CA 0.818 57.018 56.287 -0.144 0.000 0.945 152 K CB 0.193 32.572 32.500 -0.202 0.000 0.724 152 K HN 0.333 nan 8.250 nan 0.000 0.440 153 S N 1.186 116.824 115.700 -0.103 0.000 2.448 153 S HA 0.331 4.801 4.470 -0.000 0.000 0.320 153 S C -1.107 173.452 174.600 -0.068 0.000 1.071 153 S CA -0.686 57.484 58.200 -0.049 0.000 1.113 153 S CB 0.985 64.162 63.200 -0.038 0.000 0.972 153 S HN 0.030 nan 8.310 nan 0.000 0.465 154 V N 5.358 125.249 119.914 -0.038 0.000 2.769 154 V HA 0.714 4.834 4.120 -0.000 0.000 0.312 154 V C 0.238 176.314 176.094 -0.031 0.000 1.061 154 V CA -0.568 61.700 62.300 -0.053 0.000 0.931 154 V CB 2.213 34.002 31.823 -0.057 0.000 1.010 154 V HN 1.001 nan 8.190 nan 0.000 0.433 155 T N 3.557 118.083 114.554 -0.046 0.000 2.919 155 T HA 0.414 4.764 4.350 -0.000 0.000 0.302 155 T C 1.286 175.971 174.700 -0.026 0.000 1.031 155 T CA 0.232 62.308 62.100 -0.040 0.000 1.127 155 T CB 1.366 70.203 68.868 -0.052 0.000 0.952 155 T HN 1.250 nan 8.240 nan 0.000 0.540 156 A N 1.782 124.574 122.820 -0.046 0.000 1.940 156 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 156 A C 2.421 180.059 177.584 0.090 0.000 1.176 156 A CA 2.004 53.963 52.037 -0.130 0.000 0.631 156 A CB -1.130 17.696 19.000 -0.290 0.000 0.814 156 A HN 1.038 nan 8.150 nan 0.000 0.446 157 Q N -0.140 119.645 119.800 -0.025 0.000 2.045 157 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 157 Q C 2.068 178.045 176.000 -0.037 0.000 0.991 157 Q CA 2.381 58.000 55.803 -0.307 0.000 0.851 157 Q CB -0.319 27.974 28.738 -0.743 0.000 0.911 157 Q HN 0.792 nan 8.270 nan 0.000 0.418 158 E N -0.049 120.157 120.200 0.009 0.000 2.070 158 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 158 E C 2.110 178.707 176.600 -0.005 0.000 1.004 158 E CA 1.573 57.961 56.400 -0.019 0.000 0.805 158 E CB -0.223 29.293 29.700 -0.307 0.000 0.744 158 E HN 0.523 nan 8.360 nan 0.000 0.451 159 L N 0.802 122.073 121.223 0.081 0.000 2.017 159 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 159 L C 2.613 179.649 176.870 0.277 0.000 1.073 159 L CA 1.390 56.331 54.840 0.168 0.000 0.745 159 L CB -0.619 41.619 42.059 0.299 0.000 0.894 159 L HN 0.268 nan 8.230 nan 0.000 0.432 160 D N 0.864 121.534 120.400 0.450 0.000 2.092 160 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 160 D C 2.172 178.718 176.300 0.411 0.000 0.994 160 D CA 1.601 55.902 54.000 0.503 0.000 0.828 160 D CB -0.092 41.138 40.800 0.717 0.000 0.963 160 D HN 0.268 nan 8.370 nan 0.000 0.450 161 I N 0.076 120.928 120.570 0.471 0.000 2.208 161 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 161 I C 2.507 178.883 176.117 0.431 0.000 1.097 161 I CA 1.228 62.888 61.300 0.599 0.000 1.363 161 I CB -0.212 38.105 38.000 0.528 0.000 1.051 161 I HN 0.019 nan 8.210 nan 0.000 0.413 162 K N 0.694 121.265 120.400 0.285 0.000 2.097 162 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 162 K C 2.272 179.040 176.600 0.279 0.000 1.049 162 K CA 1.402 57.822 56.287 0.221 0.000 0.933 162 K CB -0.227 32.327 32.500 0.090 0.000 0.717 162 K HN 0.325 nan 8.250 nan 0.000 0.442 163 A N 1.616 124.592 122.820 0.260 0.000 1.873 163 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 163 A C 2.016 179.790 177.584 0.318 0.000 1.186 163 A CA 1.250 53.473 52.037 0.310 0.000 0.616 163 A CB -0.342 18.754 19.000 0.161 0.000 0.823 163 A HN 0.191 nan 8.150 nan 0.000 0.442 164 R N -0.637 119.995 120.500 0.220 0.000 2.115 164 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 164 R C 2.117 178.547 176.300 0.216 0.000 1.111 164 R CA 1.403 57.578 56.100 0.127 0.000 0.976 164 R CB -0.478 29.768 30.300 -0.091 0.000 0.870 164 R HN 0.684 nan 8.270 nan 0.000 0.445 165 N N 0.860 119.747 118.700 0.312 0.000 2.120 165 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 165 N C 1.507 177.139 175.510 0.202 0.000 1.024 165 N CA 1.181 54.407 53.050 0.293 0.000 0.852 165 N CB -0.208 38.470 38.487 0.318 0.000 1.003 165 N HN 0.134 nan 8.380 nan 0.000 0.424 166 F N 0.828 120.820 119.950 0.070 0.000 2.102 166 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 166 F C 1.786 177.504 175.800 -0.136 0.000 1.105 166 F CA 1.234 59.192 58.000 -0.069 0.000 1.239 166 F CB -0.248 38.646 39.000 -0.176 0.000 0.991 166 F HN 0.052 nan 8.300 nan 0.000 0.474 167 L N -0.109 121.140 121.223 0.044 0.000 2.362 167 L HA -0.182 4.158 4.340 -0.000 0.000 0.219 167 L C 2.262 179.057 176.870 -0.125 0.000 1.134 167 L CA 0.779 55.574 54.840 -0.076 0.000 0.807 167 L CB -0.584 41.471 42.059 -0.008 0.000 0.927 167 L HN 0.250 nan 8.230 nan 0.000 0.447 168 I N -0.324 120.205 120.570 -0.068 0.000 2.406 168 I HA -0.203 3.967 4.170 -0.000 0.000 0.249 168 I C 2.116 178.199 176.117 -0.056 0.000 1.122 168 I CA 0.869 62.157 61.300 -0.020 0.000 1.431 168 I CB -0.211 37.854 38.000 0.108 0.000 1.087 168 I HN 0.345 nan 8.210 nan 0.000 0.424 169 N N 0.959 119.579 118.700 -0.133 0.000 2.207 169 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 169 N C 1.684 177.046 175.510 -0.246 0.000 1.020 169 N CA 1.116 54.065 53.050 -0.169 0.000 0.858 169 N CB 0.015 38.386 38.487 -0.194 0.000 0.991 169 N HN 0.213 nan 8.380 nan 0.000 0.427 170 K N 0.390 120.541 120.400 -0.416 0.000 2.356 170 K HA 0.187 4.507 4.320 -0.000 0.000 0.195 170 K C 1.039 177.513 176.600 -0.210 0.000 1.037 170 K CA 0.627 56.682 56.287 -0.386 0.000 1.014 170 K CB 0.519 32.612 32.500 -0.678 0.000 0.815 170 K HN -0.094 nan 8.250 nan 0.000 0.507 171 K N 0.081 120.390 120.400 -0.152 0.000 2.520 171 K HA 0.202 4.522 4.320 -0.000 0.000 0.206 171 K C -0.601 176.015 176.600 0.025 0.000 1.122 171 K CA -0.012 56.259 56.287 -0.028 0.000 1.045 171 K CB 0.839 33.352 32.500 0.021 0.000 0.932 171 K HN 0.021 nan 8.250 nan 0.000 0.571 172 N N 1.826 120.514 118.700 -0.019 0.000 2.727 172 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 172 N C 0.935 176.464 175.510 0.033 0.000 1.048 172 N CA 0.456 53.512 53.050 0.010 0.000 0.714 172 N CB -1.296 37.192 38.487 0.001 0.000 0.959 172 N HN 0.166 nan 8.380 nan 0.000 0.544 173 L N -0.469 120.737 121.223 -0.029 0.000 2.034 173 L HA -0.147 4.193 4.340 -0.000 0.000 0.217 173 L C 0.320 177.021 176.870 -0.280 0.000 1.077 173 L CA 2.001 56.726 54.840 -0.191 0.000 0.769 173 L CB -0.191 41.572 42.059 -0.493 0.000 0.890 173 L HN 0.372 nan 8.230 nan 0.000 0.435 174 Y N -0.906 119.449 120.300 0.092 0.000 2.425 174 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 174 Y C 0.169 176.113 175.900 0.073 0.000 0.969 174 Y CA -1.148 56.992 58.100 0.066 0.000 1.052 174 Y CB 1.394 39.886 38.460 0.052 0.000 1.215 174 Y HN 0.032 nan 8.280 nan 0.000 0.451 175 E N 1.283 121.621 120.200 0.229 0.000 2.339 175 E HA 0.202 4.551 4.350 -0.000 0.000 0.262 175 E C -0.121 176.592 176.600 0.189 0.000 0.934 175 E CA -0.843 55.668 56.400 0.185 0.000 0.802 175 E CB 1.663 31.444 29.700 0.135 0.000 1.275 175 E HN 0.619 nan 8.360 nan 0.000 0.427 176 F N 1.401 121.402 119.950 0.086 0.000 2.091 176 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 176 F C 0.257 176.102 175.800 0.074 0.000 1.103 176 F CA 1.447 59.492 58.000 0.075 0.000 1.228 176 F CB 0.126 39.159 39.000 0.056 0.000 0.984 176 F HN 0.328 nan 8.300 nan 0.000 0.477 177 N N 0.023 118.755 118.700 0.054 0.000 2.417 177 N HA 0.349 5.089 4.740 -0.000 0.000 0.274 177 N C -0.490 175.038 175.510 0.030 0.000 0.987 177 N CA 0.202 53.227 53.050 -0.042 0.000 0.912 177 N CB 1.559 40.097 38.487 0.084 0.000 1.177 177 N HN 0.321 nan 8.380 nan 0.000 0.490 178 S N 1.331 117.049 115.700 0.030 0.000 3.175 178 S HA -0.234 4.236 4.470 -0.000 0.000 0.637 178 S C -0.258 174.403 174.600 0.100 0.000 2.824 178 S CA 0.729 58.980 58.200 0.084 0.000 3.014 178 S CB -0.774 62.462 63.200 0.059 0.000 0.331 178 S HN 0.659 nan 8.310 nan 0.000 1.796 179 S N -0.046 115.714 115.700 0.100 0.000 2.595 179 S HA 0.778 5.248 4.470 -0.000 0.000 0.281 179 S C -2.378 172.213 174.600 -0.015 0.000 1.117 179 S CA -0.664 57.592 58.200 0.093 0.000 0.873 179 S CB 1.651 64.963 63.200 0.187 0.000 1.108 179 S HN 0.511 nan 8.310 nan 0.000 0.477 180 P HA 0.125 nan 4.420 nan 0.000 0.223 180 P C -0.809 176.177 177.300 -0.524 0.000 1.151 180 P CA 0.947 63.806 63.100 -0.401 0.000 0.787 180 P CB -0.080 31.239 31.700 -0.635 0.000 0.788 181 Y N -1.267 119.037 120.300 0.007 0.000 2.419 181 Y HA 0.310 4.860 4.550 -0.000 0.000 0.328 181 Y C 1.821 177.746 175.900 0.042 0.000 1.162 181 Y CA -0.726 57.382 58.100 0.014 0.000 1.174 181 Y CB 0.974 39.430 38.460 -0.008 0.000 1.228 181 Y HN -0.282 nan 8.280 nan 0.000 0.473 182 E N 0.707 121.028 120.200 0.203 0.000 2.102 182 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 182 E C 0.080 176.781 176.600 0.168 0.000 0.971 182 E CA 1.037 57.528 56.400 0.152 0.000 0.821 182 E CB 0.280 30.050 29.700 0.115 0.000 0.777 182 E HN 0.719 nan 8.360 nan 0.000 0.460 183 T N -3.166 111.491 114.554 0.172 0.000 2.883 183 T HA 0.806 5.156 4.350 -0.000 0.000 0.296 183 T C -0.106 174.669 174.700 0.125 0.000 1.117 183 T CA -0.571 61.626 62.100 0.161 0.000 1.006 183 T CB 1.831 70.788 68.868 0.148 0.000 1.191 183 T HN 0.201 nan 8.240 nan 0.000 0.508 184 G N 0.727 109.612 108.800 0.142 0.000 2.658 184 G HA2 0.566 4.526 3.960 -0.000 0.000 0.301 184 G HA3 0.566 4.526 3.960 -0.000 0.000 0.301 184 G C -1.826 173.190 174.900 0.193 0.000 1.481 184 G CA -0.865 44.270 45.100 0.059 0.000 0.931 184 G HN 1.312 nan 8.290 nan 0.000 0.573 185 Y N 0.278 120.623 120.300 0.073 0.000 2.534 185 Y HA 0.815 5.365 4.550 -0.000 0.000 0.345 185 Y C -1.073 174.910 175.900 0.137 0.000 1.031 185 Y CA -1.855 56.334 58.100 0.149 0.000 1.022 185 Y CB 1.846 40.337 38.460 0.051 0.000 1.292 185 Y HN 0.634 nan 8.280 nan 0.000 0.459 186 I N 4.084 124.857 120.570 0.337 0.000 2.354 186 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 186 I C -1.018 175.206 176.117 0.178 0.000 0.989 186 I CA -0.775 60.607 61.300 0.137 0.000 1.188 186 I CB 0.962 39.049 38.000 0.144 0.000 1.342 186 I HN 0.846 nan 8.210 nan 0.000 0.457 187 K N 7.110 127.512 120.400 0.005 0.000 2.244 187 K HA 0.460 4.780 4.320 -0.000 0.000 0.260 187 K C -1.841 174.539 176.600 -0.366 0.000 0.951 187 K CA -0.504 55.774 56.287 -0.016 0.000 0.826 187 K CB 1.147 33.712 32.500 0.108 0.000 1.108 187 K HN 0.440 nan 8.250 nan 0.000 0.433 188 F N 4.315 123.972 119.950 -0.489 0.000 2.436 188 F HA 0.430 4.957 4.527 -0.000 0.000 0.340 188 F C -0.245 175.300 175.800 -0.425 0.000 1.113 188 F CA -0.828 56.832 58.000 -0.567 0.000 1.022 188 F CB 1.189 39.552 39.000 -1.062 0.000 1.128 188 F HN 0.299 nan 8.300 nan 0.000 0.466 189 I N 2.870 123.400 120.570 -0.066 0.000 2.382 189 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 189 I C -0.225 175.916 176.117 0.039 0.000 1.002 189 I CA -0.369 60.921 61.300 -0.018 0.000 1.135 189 I CB 1.297 39.280 38.000 -0.029 0.000 1.288 189 I HN 0.545 nan 8.210 nan 0.000 0.448 190 E N 4.534 124.779 120.200 0.076 0.000 2.283 190 E HA 0.169 4.519 4.350 -0.000 0.000 0.271 190 E C 0.678 177.313 176.600 0.058 0.000 1.031 190 E CA -0.433 56.022 56.400 0.093 0.000 0.868 190 E CB 0.898 30.681 29.700 0.137 0.000 1.094 190 E HN 0.589 nan 8.360 nan 0.000 0.401 191 N N 2.381 121.110 118.700 0.049 0.000 2.430 191 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 191 N C 0.682 176.211 175.510 0.031 0.000 1.032 191 N CA 0.990 54.060 53.050 0.033 0.000 0.893 191 N CB -0.195 38.309 38.487 0.028 0.000 0.957 191 N HN 0.466 nan 8.380 nan 0.000 0.442 192 N N -0.470 118.254 118.700 0.040 0.000 2.398 192 N HA 0.060 4.800 4.740 -0.000 0.000 0.188 192 N C 1.148 176.679 175.510 0.035 0.000 1.122 192 N CA 0.797 53.868 53.050 0.035 0.000 0.866 192 N CB -0.207 38.303 38.487 0.038 0.000 0.970 192 N HN 0.370 nan 8.380 nan 0.000 0.462 193 G N 0.261 109.084 108.800 0.039 0.000 2.175 193 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 193 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 193 G C -0.101 174.830 174.900 0.050 0.000 0.982 193 G CA 0.155 45.276 45.100 0.035 0.000 0.641 193 G HN 0.683 nan 8.290 nan 0.000 0.527 194 N N 1.093 119.837 118.700 0.074 0.000 2.530 194 N HA 0.570 5.310 4.740 -0.000 0.000 0.273 194 N C 0.324 175.919 175.510 0.143 0.000 1.173 194 N CA 0.987 54.102 53.050 0.109 0.000 0.967 194 N CB 0.866 39.429 38.487 0.127 0.000 1.109 194 N HN 0.633 nan 8.380 nan 0.000 0.453 195 T N -0.154 114.497 114.554 0.161 0.000 2.903 195 T HA 0.763 5.113 4.350 -0.000 0.000 0.299 195 T C -0.824 174.024 174.700 0.247 0.000 1.093 195 T CA -0.823 61.349 62.100 0.120 0.000 1.002 195 T CB 0.704 69.604 68.868 0.052 0.000 1.127 195 T HN 0.447 nan 8.240 nan 0.000 0.488 196 F N -1.053 118.959 119.950 0.103 0.000 2.713 196 F HA 0.879 5.405 4.527 -0.000 0.000 0.311 196 F C -1.951 173.886 175.800 0.063 0.000 1.141 196 F CA -1.473 56.524 58.000 -0.005 0.000 0.939 196 F CB 1.156 40.061 39.000 -0.158 0.000 1.325 196 F HN 0.946 nan 8.300 nan 0.000 0.453 197 W N 0.293 121.563 121.300 -0.049 0.000 3.075 197 W HA 0.730 5.389 4.660 -0.000 0.000 0.334 197 W C -2.739 173.730 176.519 -0.084 0.000 1.243 197 W CA -1.920 55.350 57.345 -0.126 0.000 1.170 197 W CB 0.815 30.264 29.460 -0.018 0.000 1.452 197 W HN 0.769 nan 8.180 nan 0.000 0.572 198 Y N 0.914 121.509 120.300 0.492 0.000 2.462 198 Y HA 0.194 4.744 4.550 -0.000 0.000 0.346 198 Y C 0.236 176.425 175.900 0.482 0.000 0.976 198 Y CA -1.100 57.171 58.100 0.285 0.000 1.044 198 Y CB 2.093 40.710 38.460 0.262 0.000 1.230 198 Y HN 0.237 nan 8.280 nan 0.000 0.455 199 D N 2.958 123.679 120.400 0.535 0.000 2.348 199 D HA 0.137 4.777 4.640 -0.000 0.000 0.253 199 D C 0.184 176.776 176.300 0.487 0.000 1.161 199 D CA 0.118 54.403 54.000 0.475 0.000 0.876 199 D CB 1.257 42.188 40.800 0.219 0.000 1.160 199 D HN 0.649 nan 8.370 nan 0.000 0.459 200 M N 2.567 122.424 119.600 0.429 0.000 2.495 200 M HA 0.096 4.576 4.480 -0.000 0.000 0.237 200 M C 0.190 176.698 176.300 0.347 0.000 1.131 200 M CA 0.278 55.827 55.300 0.414 0.000 1.032 200 M CB 0.298 33.065 32.600 0.278 0.000 1.513 200 M HN 0.181 nan 8.290 nan 0.000 0.488 201 M N 1.491 121.276 119.600 0.308 0.000 2.537 201 M HA 0.474 4.954 4.480 -0.000 0.000 0.324 201 M C -2.389 173.997 176.300 0.143 0.000 1.187 201 M CA -2.564 52.840 55.300 0.173 0.000 0.993 201 M CB 1.117 33.852 32.600 0.224 0.000 1.666 201 M HN -0.235 nan 8.290 nan 0.000 0.461 202 P HA 0.201 nan 4.420 nan 0.000 0.272 202 P C -0.761 176.369 177.300 -0.283 0.000 1.223 202 P CA -0.286 62.580 63.100 -0.389 0.000 0.784 202 P CB 0.386 31.337 31.700 -1.248 0.000 0.923 203 A N 4.726 127.377 122.820 -0.280 0.000 2.466 203 A HA 0.316 4.636 4.320 -0.000 0.000 0.238 203 A C -1.773 175.700 177.584 -0.186 0.000 1.074 203 A CA -0.996 50.673 52.037 -0.614 0.000 0.774 203 A CB -1.436 17.437 19.000 -0.211 0.000 1.015 203 A HN 0.479 nan 8.150 nan 0.000 0.498 204 P HA 0.435 nan 4.420 nan 0.000 0.269 204 P C 0.398 177.766 177.300 0.113 0.000 1.209 204 P CA 1.119 64.253 63.100 0.057 0.000 0.776 204 P CB 0.924 32.644 31.700 0.033 0.000 0.876 205 G N 2.343 111.222 108.800 0.130 0.000 2.325 205 G HA2 0.017 3.977 3.960 -0.000 0.000 0.285 205 G HA3 0.017 3.977 3.960 -0.000 0.000 0.285 205 G C -0.555 174.325 174.900 -0.034 0.000 1.303 205 G CA 0.111 45.252 45.100 0.068 0.000 0.970 205 G HN 0.526 nan 8.290 nan 0.000 0.490 206 D N -0.384 119.981 120.400 -0.058 0.000 2.433 206 D HA 0.215 4.855 4.640 -0.000 0.000 0.211 206 D C 0.423 176.664 176.300 -0.097 0.000 1.114 206 D CA 0.396 54.287 54.000 -0.182 0.000 0.837 206 D CB 0.494 41.222 40.800 -0.120 0.000 0.984 206 D HN 0.504 nan 8.370 nan 0.000 0.505 207 K N 0.185 120.643 120.400 0.097 0.000 2.482 207 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 207 K C -1.670 175.165 176.600 0.392 0.000 0.936 207 K CA -0.892 55.511 56.287 0.194 0.000 0.791 207 K CB 2.247 34.807 32.500 0.100 0.000 1.213 207 K HN -0.108 nan 8.250 nan 0.000 0.428 208 F N 3.357 123.451 119.950 0.241 0.000 2.391 208 F HA 0.189 4.715 4.527 -0.000 0.000 0.359 208 F C -0.141 175.677 175.800 0.029 0.000 1.122 208 F CA -1.150 56.911 58.000 0.101 0.000 1.120 208 F CB 0.699 39.691 39.000 -0.014 0.000 1.142 208 F HN 0.413 nan 8.300 nan 0.000 0.483 209 D N 5.921 126.064 120.400 -0.429 0.000 2.453 209 D HA 0.091 4.731 4.640 -0.000 0.000 0.223 209 D C 0.896 176.721 176.300 -0.792 0.000 1.183 209 D CA 0.214 53.954 54.000 -0.433 0.000 0.933 209 D CB 0.807 41.483 40.800 -0.206 0.000 1.038 209 D HN 0.772 nan 8.370 nan 0.000 0.513 210 Q N 1.379 120.684 119.800 -0.825 0.000 2.077 210 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 210 Q C 1.807 177.540 176.000 -0.445 0.000 0.989 210 Q CA 1.500 56.903 55.803 -0.667 0.000 0.853 210 Q CB -0.107 28.498 28.738 -0.222 0.000 0.907 210 Q HN 0.415 nan 8.270 nan 0.000 0.418 211 S N 0.472 115.848 115.700 -0.540 0.000 2.359 211 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 211 S C 1.892 176.288 174.600 -0.340 0.000 1.035 211 S CA 1.578 59.359 58.200 -0.698 0.000 1.018 211 S CB -0.042 62.780 63.200 -0.630 0.000 0.876 211 S HN 0.107 nan 8.310 nan 0.000 0.448 212 K N 0.054 120.294 120.400 -0.266 0.000 2.097 212 K HA -0.069 4.250 4.320 -0.000 0.000 0.206 212 K C 1.871 178.331 176.600 -0.233 0.000 1.049 212 K CA 1.630 57.792 56.287 -0.208 0.000 0.933 212 K CB -0.818 31.602 32.500 -0.135 0.000 0.717 212 K HN 0.602 nan 8.250 nan 0.000 0.442 213 Y N 0.569 120.679 120.300 -0.318 0.000 2.145 213 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 213 Y C 1.465 177.185 175.900 -0.299 0.000 1.145 213 Y CA 1.655 59.625 58.100 -0.216 0.000 1.148 213 Y CB -0.130 38.273 38.460 -0.095 0.000 0.981 213 Y HN -0.027 nan 8.280 nan 0.000 0.507 214 L N -0.043 121.014 121.223 -0.278 0.000 2.362 214 L HA -0.212 4.128 4.340 -0.000 0.000 0.219 214 L C 2.545 178.981 176.870 -0.724 0.000 1.134 214 L CA 1.082 55.735 54.840 -0.311 0.000 0.807 214 L CB -0.512 41.663 42.059 0.193 0.000 0.927 214 L HN 0.383 nan 8.230 nan 0.000 0.447 215 M N 0.542 119.512 119.600 -1.049 0.000 2.267 215 M HA -0.259 4.221 4.480 -0.000 0.000 0.263 215 M C 2.400 178.237 176.300 -0.773 0.000 1.063 215 M CA 1.643 56.118 55.300 -1.374 0.000 1.090 215 M CB -0.068 32.022 32.600 -0.850 0.000 1.392 215 M HN 0.383 nan 8.290 nan 0.000 0.422 216 M N -1.580 117.586 119.600 -0.723 0.000 2.267 216 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 216 M C 0.962 176.955 176.300 -0.512 0.000 1.063 216 M CA 1.774 56.697 55.300 -0.627 0.000 1.090 216 M CB -1.318 30.807 32.600 -0.792 0.000 1.392 216 M HN 0.248 nan 8.290 nan 0.000 0.422 217 Y N 1.215 121.289 120.300 -0.377 0.000 2.578 217 Y HA 0.034 4.584 4.550 -0.000 0.000 0.297 217 Y C 2.042 177.887 175.900 -0.091 0.000 1.176 217 Y CA -0.013 57.954 58.100 -0.222 0.000 1.315 217 Y CB -0.797 37.604 38.460 -0.097 0.000 1.031 217 Y HN 0.499 nan 8.280 nan 0.000 0.524 218 N N 1.103 119.802 118.700 -0.002 0.000 2.069 218 N HA -0.254 4.486 4.740 -0.000 0.000 0.196 218 N C 1.339 176.882 175.510 0.055 0.000 1.024 218 N CA 1.699 54.778 53.050 0.049 0.000 0.869 218 N CB -0.150 38.298 38.487 -0.065 0.000 1.035 218 N HN 0.484 nan 8.380 nan 0.000 0.434 219 D N -0.055 120.344 120.400 -0.002 0.000 2.351 219 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 219 D C 0.234 176.542 176.300 0.014 0.000 0.968 219 D CA 0.560 54.554 54.000 -0.010 0.000 0.899 219 D CB -0.766 39.995 40.800 -0.066 0.000 0.907 219 D HN 0.252 nan 8.370 nan 0.000 0.514 220 N N -0.548 118.171 118.700 0.032 0.000 2.740 220 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 220 N C -0.932 174.571 175.510 -0.011 0.000 1.062 220 N CA 0.470 53.531 53.050 0.017 0.000 0.704 220 N CB -0.742 37.765 38.487 0.034 0.000 0.968 220 N HN 0.085 nan 8.380 nan 0.000 0.547 221 K N 1.114 121.485 120.400 -0.047 0.000 2.436 221 K HA 0.104 4.424 4.320 -0.000 0.000 0.282 221 K C 0.059 176.607 176.600 -0.086 0.000 1.044 221 K CA 0.510 56.721 56.287 -0.126 0.000 1.028 221 K CB -0.124 32.204 32.500 -0.286 0.000 0.919 221 K HN 0.428 nan 8.250 nan 0.000 0.474 222 T N -0.023 114.495 114.554 -0.061 0.000 2.932 222 T HA 0.719 5.069 4.350 -0.000 0.000 0.289 222 T C 0.128 174.830 174.700 0.004 0.000 1.039 222 T CA -0.882 61.204 62.100 -0.023 0.000 1.024 222 T CB 1.611 70.477 68.868 -0.003 0.000 1.090 222 T HN 0.277 nan 8.240 nan 0.000 0.496 223 V N -1.515 118.420 119.914 0.035 0.000 3.160 223 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 223 V C -1.168 174.962 176.094 0.060 0.000 1.181 223 V CA -1.280 61.066 62.300 0.077 0.000 1.047 223 V CB 1.785 33.696 31.823 0.147 0.000 1.068 223 V HN 0.967 nan 8.190 nan 0.000 0.441 224 D N 1.405 121.845 120.400 0.067 0.000 2.352 224 D HA 0.341 4.981 4.640 -0.000 0.000 0.245 224 D C 1.495 177.835 176.300 0.066 0.000 1.224 224 D CA 0.710 54.744 54.000 0.057 0.000 0.879 224 D CB 1.491 42.322 40.800 0.052 0.000 1.057 224 D HN 0.892 nan 8.370 nan 0.000 0.491 225 S N 4.136 119.878 115.700 0.069 0.000 2.374 225 S HA -0.334 4.135 4.470 -0.000 0.000 0.227 225 S C 1.694 176.325 174.600 0.051 0.000 1.037 225 S CA 1.323 59.566 58.200 0.071 0.000 1.024 225 S CB -0.448 62.813 63.200 0.102 0.000 0.861 225 S HN 0.699 nan 8.310 nan 0.000 0.456 226 K N 1.395 121.831 120.400 0.060 0.000 2.365 226 K HA 0.046 4.365 4.320 -0.000 0.000 0.199 226 K C 1.876 178.480 176.600 0.007 0.000 1.045 226 K CA 1.378 57.676 56.287 0.019 0.000 0.962 226 K CB -0.297 32.220 32.500 0.027 0.000 0.759 226 K HN 0.597 nan 8.250 nan 0.000 0.469 227 S N -0.242 115.471 115.700 0.022 0.000 2.604 227 S HA 0.124 4.594 4.470 -0.000 0.000 0.235 227 S C 0.532 175.144 174.600 0.020 0.000 1.043 227 S CA -0.567 57.642 58.200 0.016 0.000 0.997 227 S CB 0.248 63.461 63.200 0.022 0.000 0.956 227 S HN 0.097 nan 8.310 nan 0.000 0.535 228 V N 2.483 122.420 119.914 0.039 0.000 2.843 228 V HA 0.395 4.515 4.120 -0.000 0.000 0.305 228 V C -0.561 175.540 176.094 0.011 0.000 1.065 228 V CA 0.111 62.445 62.300 0.056 0.000 1.116 228 V CB 1.064 32.960 31.823 0.121 0.000 0.968 228 V HN 0.439 nan 8.190 nan 0.000 0.487 229 K N 5.884 126.278 120.400 -0.010 0.000 2.318 229 K HA 0.641 4.961 4.320 -0.000 0.000 0.249 229 K C -1.272 175.239 176.600 -0.150 0.000 0.942 229 K CA -0.591 55.651 56.287 -0.076 0.000 0.808 229 K CB 2.253 34.716 32.500 -0.062 0.000 1.189 229 K HN 0.557 nan 8.250 nan 0.000 0.428 230 I N 1.709 122.138 120.570 -0.235 0.000 2.569 230 I HA 0.305 4.475 4.170 -0.000 0.000 0.296 230 I C -0.657 175.291 176.117 -0.282 0.000 1.028 230 I CA -0.657 60.409 61.300 -0.389 0.000 1.082 230 I CB 2.107 39.807 38.000 -0.501 0.000 1.264 230 I HN 0.491 nan 8.210 nan 0.000 0.429 231 E N 4.683 124.731 120.200 -0.254 0.000 2.241 231 E HA 0.428 4.778 4.350 -0.000 0.000 0.263 231 E C -1.466 175.058 176.600 -0.127 0.000 0.882 231 E CA -0.606 55.732 56.400 -0.103 0.000 0.769 231 E CB 3.026 32.756 29.700 0.050 0.000 1.185 231 E HN 0.208 nan 8.360 nan 0.000 0.415 232 V N 3.674 123.486 119.914 -0.171 0.000 2.328 232 V HA 0.222 4.342 4.120 -0.000 0.000 0.278 232 V C -0.872 175.013 176.094 -0.347 0.000 1.021 232 V CA -0.690 61.486 62.300 -0.208 0.000 0.838 232 V CB 0.576 32.304 31.823 -0.159 0.000 0.999 232 V HN 0.640 nan 8.190 nan 0.000 0.447 233 H N 5.155 123.897 119.070 -0.546 0.000 2.556 233 H HA 0.679 5.235 4.556 -0.000 0.000 0.310 233 H C -0.332 174.710 175.328 -0.476 0.000 1.057 233 H CA -0.211 55.485 56.048 -0.586 0.000 1.264 233 H CB 0.941 30.060 29.762 -1.072 0.000 1.404 233 H HN 0.506 nan 8.280 nan 0.000 0.462 234 L N 2.088 123.173 121.223 -0.231 0.000 2.303 234 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 234 L C -0.006 176.846 176.870 -0.031 0.000 1.011 234 L CA -0.979 53.731 54.840 -0.216 0.000 0.818 234 L CB 2.199 43.916 42.059 -0.570 0.000 1.326 234 L HN 0.663 nan 8.230 nan 0.000 0.435 235 T N -2.756 111.852 114.554 0.089 0.000 2.982 235 T HA 0.500 4.850 4.350 -0.000 0.000 0.321 235 T C -0.457 174.381 174.700 0.231 0.000 1.229 235 T CA -0.734 61.456 62.100 0.150 0.000 1.044 235 T CB 1.705 70.637 68.868 0.107 0.000 1.184 235 T HN 0.697 nan 8.240 nan 0.000 0.477 236 T N -0.057 114.604 114.554 0.178 0.000 2.902 236 T HA 0.447 4.796 4.350 -0.000 0.000 0.280 236 T C 1.252 175.995 174.700 0.071 0.000 0.992 236 T CA -0.911 61.250 62.100 0.102 0.000 1.015 236 T CB 1.718 70.607 68.868 0.034 0.000 1.044 236 T HN 0.797 nan 8.240 nan 0.000 0.520 237 K N 0.845 121.273 120.400 0.045 0.000 2.032 237 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 237 K C 1.758 178.379 176.600 0.035 0.000 1.048 237 K CA 2.299 58.612 56.287 0.044 0.000 0.927 237 K CB -0.199 32.321 32.500 0.032 0.000 0.712 237 K HN 0.830 nan 8.250 nan 0.000 0.441 238 N N -1.704 117.010 118.700 0.024 0.000 2.508 238 N HA 0.138 4.878 4.740 -0.000 0.000 0.186 238 N C 0.562 176.087 175.510 0.024 0.000 1.034 238 N CA 0.572 53.634 53.050 0.021 0.000 0.885 238 N CB 0.569 39.063 38.487 0.012 0.000 1.135 238 N HN 0.228 nan 8.380 nan 0.000 0.435 239 G N 0.000 108.815 108.800 0.024 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.117 45.100 0.029 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925