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 2p2n_1_B DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMQKKS IYVAYTGGXX XXXXXXXXXX XXSGHLQRQL ALMPEFHRPE DATA SEQUENCE MPDFTIHEYT PLMDSSDMTP EDWQHIAEDI KAHYDDYDGF VILHGTDTMA DATA SEQUENCE YTASALSFML ENLGKPVIVT GSQIPLAELR SDGQINLLNA LYVAANYPIN DATA SEQUENCE EVTLFFNNRL YRGNRTTKAH ADGFDAFASP NLPPLLEAGI HIRRLNTPPA DATA SEQUENCE PHGEGELIVH PITPQPIGVV TIYPGISADV VRNFLRQPVK ALILRSYGVG DATA SEQUENCE NAPQNKAFLQ ELQEASDRGI VVVNLTQCMS GKVNMXXXXX XXALAHAGVI DATA SEQUENCE GGADMTVEAT LTKLHYLLSQ ELDTETIRKA MSQNLRGELT PD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.334 177.300 0.057 0.000 1.155 -4 P CA 0.000 63.133 63.100 0.055 0.000 0.800 -4 P CB 0.000 31.717 31.700 0.028 0.000 0.726 -3 R N 0.895 121.392 120.500 -0.004 0.000 2.235 -3 R HA 0.675 5.015 4.340 -0.000 0.000 0.338 -3 R C 0.632 176.806 176.300 -0.210 0.000 1.087 -3 R CA 0.248 56.249 56.100 -0.165 0.000 0.948 -3 R CB 0.155 30.412 30.300 -0.073 0.000 1.099 -3 R HN 0.788 nan 8.270 nan 0.000 0.483 -2 G N 0.581 109.202 108.800 -0.297 0.000 2.503 -2 G HA2 0.357 4.317 3.960 -0.000 0.000 0.257 -2 G HA3 0.357 4.317 3.960 -0.000 0.000 0.257 -2 G C 0.398 175.169 174.900 -0.215 0.000 1.214 -2 G CA 0.192 45.167 45.100 -0.208 0.000 0.839 -2 G HN 0.887 nan 8.290 nan 0.000 0.559 -1 S N -0.683 114.932 115.700 -0.140 0.000 2.568 -1 S HA 0.333 4.803 4.470 -0.000 0.000 0.282 -1 S C 1.317 175.838 174.600 -0.131 0.000 1.338 -1 S CA 0.620 58.751 58.200 -0.116 0.000 1.045 -1 S CB 0.271 63.424 63.200 -0.079 0.000 0.873 -1 S HN 1.242 nan 8.310 nan 0.000 0.516 0 H N 2.206 121.210 119.070 -0.109 0.000 2.594 0 H HA 0.497 5.053 4.556 -0.000 0.000 0.279 0 H C 2.055 177.347 175.328 -0.061 0.000 1.042 0 H CA 1.075 57.064 56.048 -0.098 0.000 1.177 0 H CB -0.702 29.011 29.762 -0.083 0.000 1.524 0 H HN 0.908 nan 8.280 nan 0.000 0.537 1 M N 0.367 119.935 119.600 -0.054 0.000 2.117 1 M HA 0.049 4.529 4.480 -0.000 0.000 0.262 1 M C 1.551 177.832 176.300 -0.033 0.000 1.065 1 M CA 1.974 57.251 55.300 -0.037 0.000 1.114 1 M CB -0.659 31.920 32.600 -0.034 0.000 1.361 1 M HN 0.868 nan 8.290 nan 0.000 0.408 2 Q N 0.463 120.239 119.800 -0.039 0.000 2.306 2 Q HA 0.547 4.887 4.340 -0.000 0.000 0.265 2 Q C -0.926 175.054 176.000 -0.034 0.000 1.022 2 Q CA -1.072 54.711 55.803 -0.033 0.000 0.853 2 Q CB 1.355 30.073 28.738 -0.034 0.000 1.327 2 Q HN 0.444 nan 8.270 nan 0.000 0.449 3 K N 2.561 122.948 120.400 -0.022 0.000 2.419 3 K HA 0.049 4.369 4.320 -0.000 0.000 0.282 3 K C -0.447 176.143 176.600 -0.017 0.000 1.056 3 K CA 0.008 56.288 56.287 -0.012 0.000 1.035 3 K CB 0.417 32.918 32.500 0.002 0.000 0.921 3 K HN 0.357 nan 8.250 nan 0.000 0.472 4 K N 1.850 122.239 120.400 -0.019 0.000 2.138 4 K HA 0.146 4.466 4.320 -0.000 0.000 0.251 4 K C -0.252 176.359 176.600 0.018 0.000 1.015 4 K CA -0.337 55.937 56.287 -0.021 0.000 0.917 4 K CB 1.416 33.892 32.500 -0.041 0.000 1.021 4 K HN 0.491 nan 8.250 nan 0.000 0.485 5 S N 1.586 117.301 115.700 0.025 0.000 2.659 5 S HA 0.450 4.920 4.470 -0.000 0.000 0.312 5 S C -0.804 173.910 174.600 0.190 0.000 1.114 5 S CA -0.830 57.434 58.200 0.107 0.000 1.063 5 S CB 0.212 63.427 63.200 0.024 0.000 0.996 5 S HN 0.318 nan 8.310 nan 0.000 0.478 6 I N 4.849 125.547 120.570 0.213 0.000 2.377 6 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 6 I C -0.384 175.789 176.117 0.093 0.000 0.987 6 I CA -0.855 60.504 61.300 0.098 0.000 1.185 6 I CB 1.022 39.053 38.000 0.052 0.000 1.341 6 I HN 0.705 nan 8.210 nan 0.000 0.455 7 Y N 6.232 126.307 120.300 -0.375 0.000 2.327 7 Y HA 0.443 4.993 4.550 -0.000 0.000 0.336 7 Y C -0.366 175.454 175.900 -0.132 0.000 1.035 7 Y CA -0.390 57.394 58.100 -0.527 0.000 1.165 7 Y CB 1.217 39.145 38.460 -0.886 0.000 1.181 7 Y HN 0.283 nan 8.280 nan 0.000 0.494 8 V N 6.676 126.351 119.914 -0.398 0.000 2.328 8 V HA 0.530 4.650 4.120 -0.000 0.000 0.278 8 V C -0.062 175.808 176.094 -0.373 0.000 1.021 8 V CA -0.824 61.331 62.300 -0.241 0.000 0.838 8 V CB 0.816 32.565 31.823 -0.122 0.000 0.999 8 V HN 0.945 nan 8.190 nan 0.000 0.447 9 A N 5.128 127.851 122.820 -0.162 0.000 2.415 9 A HA 0.354 4.674 4.320 -0.000 0.000 0.309 9 A C -0.330 177.175 177.584 -0.133 0.000 1.356 9 A CA -0.267 51.734 52.037 -0.059 0.000 0.998 9 A CB -0.350 18.753 19.000 0.172 0.000 1.145 9 A HN 0.936 nan 8.150 nan 0.000 0.545 10 Y N 4.117 124.250 120.300 -0.280 0.000 2.594 10 Y HA 0.156 4.707 4.550 0.000 0.000 0.344 10 Y C 1.572 177.190 175.900 -0.470 0.000 1.185 10 Y CA 0.074 58.016 58.100 -0.265 0.000 1.565 10 Y CB 0.404 38.781 38.460 -0.139 0.000 1.415 10 Y HN 0.795 nan 8.280 nan 0.000 0.488 11 T N 0.822 115.031 114.554 -0.575 0.000 3.023 11 T HA 0.435 4.785 4.350 -0.000 0.000 0.266 11 T C 0.915 175.291 174.700 -0.540 0.000 1.093 11 T CA 0.692 62.256 62.100 -0.894 0.000 1.129 11 T CB 0.172 68.626 68.868 -0.689 0.000 0.899 11 T HN 0.847 nan 8.240 nan 0.000 0.491 12 G N -0.927 107.617 108.800 -0.428 0.000 2.302 12 G HA2 0.498 4.458 3.960 -0.000 0.000 0.264 12 G HA3 0.498 4.458 3.960 -0.000 0.000 0.264 12 G C -0.098 174.786 174.900 -0.027 0.000 1.335 12 G CA -0.260 44.661 45.100 -0.299 0.000 0.982 12 G HN 1.658 nan 8.290 nan 0.000 0.473 29 G N 3.870 112.773 108.800 0.172 0.000 2.205 29 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 29 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 29 G C 0.751 175.752 174.900 0.168 0.000 0.980 29 G CA 1.032 46.217 45.100 0.142 0.000 0.632 29 G HN 1.003 nan 8.290 nan 0.000 0.533 30 H N -0.178 118.933 119.070 0.068 0.000 2.363 30 H HA 0.071 4.627 4.556 -0.000 0.000 0.301 30 H C 2.733 178.057 175.328 -0.006 0.000 1.074 30 H CA 1.427 57.497 56.048 0.037 0.000 1.354 30 H CB 0.088 29.880 29.762 0.050 0.000 1.397 30 H HN 0.463 nan 8.280 nan 0.000 0.516 31 L N 1.336 122.528 121.223 -0.052 0.000 1.970 31 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 31 L C 2.319 179.074 176.870 -0.191 0.000 1.071 31 L CA 1.853 56.529 54.840 -0.272 0.000 0.751 31 L CB -0.604 41.089 42.059 -0.610 0.000 0.889 31 L HN 0.276 nan 8.230 nan 0.000 0.432 32 Q N -0.782 118.964 119.800 -0.091 0.000 2.096 32 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 32 Q C 2.377 178.371 176.000 -0.009 0.000 0.982 32 Q CA 1.985 57.765 55.803 -0.038 0.000 0.850 32 Q CB -0.334 28.417 28.738 0.022 0.000 0.901 32 Q HN 0.374 nan 8.270 nan 0.000 0.422 33 R N 0.398 120.913 120.500 0.025 0.000 2.075 33 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 33 R C 1.966 178.282 176.300 0.026 0.000 1.126 33 R CA 1.501 57.627 56.100 0.044 0.000 0.963 33 R CB -0.245 30.107 30.300 0.087 0.000 0.858 33 R HN 0.217 nan 8.270 nan 0.000 0.435 34 Q N 0.212 120.003 119.800 -0.015 0.000 2.124 34 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 34 Q C 2.164 178.120 176.000 -0.073 0.000 0.977 34 Q CA 1.443 57.213 55.803 -0.056 0.000 0.850 34 Q CB -0.156 28.481 28.738 -0.169 0.000 0.901 34 Q HN 0.416 nan 8.270 nan 0.000 0.429 35 L N -0.201 120.939 121.223 -0.139 0.000 2.156 35 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 35 L C 2.434 179.381 176.870 0.130 0.000 1.095 35 L CA 0.750 55.464 54.840 -0.210 0.000 0.770 35 L CB -0.679 41.150 42.059 -0.383 0.000 0.914 35 L HN 0.088 nan 8.230 nan 0.000 0.439 36 A N 0.517 123.417 122.820 0.134 0.000 1.948 36 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 36 A C 2.121 179.763 177.584 0.096 0.000 1.177 36 A CA 1.603 53.716 52.037 0.127 0.000 0.636 36 A CB -0.681 18.327 19.000 0.014 0.000 0.815 36 A HN 0.422 nan 8.150 nan 0.000 0.449 37 L N -1.266 120.011 121.223 0.090 0.000 2.599 37 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 37 L C 0.397 177.342 176.870 0.124 0.000 1.141 37 L CA -0.051 54.834 54.840 0.074 0.000 0.877 37 L CB -0.165 41.925 42.059 0.052 0.000 1.009 37 L HN 0.344 nan 8.230 nan 0.000 0.447 38 M N 0.209 119.939 119.600 0.217 0.000 2.055 38 M HA 0.240 4.720 4.480 -0.000 0.000 0.346 38 M C -1.672 174.861 176.300 0.389 0.000 1.074 38 M CA -1.717 53.748 55.300 0.276 0.000 1.009 38 M CB 1.572 34.377 32.600 0.342 0.000 1.423 38 M HN -0.261 nan 8.290 nan 0.000 0.410 39 P HA -0.178 nan 4.420 nan 0.000 0.216 39 P C 0.611 178.040 177.300 0.214 0.000 1.150 39 P CA 1.389 64.639 63.100 0.251 0.000 0.843 39 P CB 0.211 31.983 31.700 0.120 0.000 0.787 40 E N -0.938 119.320 120.200 0.097 0.000 2.114 40 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 40 E C 1.633 178.134 176.600 -0.165 0.000 1.008 40 E CA 1.347 57.694 56.400 -0.089 0.000 0.810 40 E CB -1.335 28.223 29.700 -0.236 0.000 0.739 40 E HN 0.337 nan 8.360 nan 0.000 0.456 41 F N -0.275 119.624 119.950 -0.085 0.000 2.451 41 F HA -0.085 4.442 4.527 0.000 0.000 0.299 41 F C 1.621 177.245 175.800 -0.294 0.000 1.101 41 F CA 1.010 58.881 58.000 -0.215 0.000 1.436 41 F CB 0.103 38.936 39.000 -0.279 0.000 1.074 41 F HN 0.193 nan 8.300 nan 0.000 0.553 42 H N -1.027 118.197 119.070 0.257 0.000 2.581 42 H HA 0.293 4.849 4.556 -0.000 0.000 0.275 42 H C 0.505 175.892 175.328 0.098 0.000 1.126 42 H CA -0.214 55.937 56.048 0.171 0.000 1.097 42 H CB 0.142 29.977 29.762 0.122 0.000 1.626 42 H HN 0.131 nan 8.280 nan 0.000 0.565 43 R N 1.273 121.850 120.500 0.128 0.000 2.707 43 R HA 0.068 4.408 4.340 -0.000 0.000 0.270 43 R C -1.325 175.020 176.300 0.075 0.000 1.083 43 R CA -1.420 54.727 56.100 0.079 0.000 1.182 43 R CB 0.305 30.620 30.300 0.025 0.000 1.084 43 R HN 0.003 nan 8.270 nan 0.000 0.528 44 P HA -0.161 nan 4.420 nan 0.000 0.216 44 P C 0.120 177.457 177.300 0.061 0.000 1.150 44 P CA 1.373 64.505 63.100 0.053 0.000 0.837 44 P CB 0.204 31.927 31.700 0.037 0.000 0.786 45 E N -1.864 118.375 120.200 0.065 0.000 2.482 45 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 45 E C 0.515 177.213 176.600 0.163 0.000 1.047 45 E CA 0.248 56.712 56.400 0.106 0.000 0.869 45 E CB -0.135 29.624 29.700 0.098 0.000 0.836 45 E HN 0.199 nan 8.360 nan 0.000 0.520 46 M N 1.601 121.274 119.600 0.122 0.000 2.277 46 M HA 0.259 4.739 4.480 -0.000 0.000 0.350 46 M C -2.257 174.121 176.300 0.130 0.000 1.180 46 M CA -2.738 52.646 55.300 0.141 0.000 1.103 46 M CB 0.576 33.235 32.600 0.098 0.000 1.577 46 M HN -0.188 nan 8.290 nan 0.000 0.459 47 P HA 0.096 nan 4.420 nan 0.000 0.272 47 P C -0.729 176.701 177.300 0.216 0.000 1.240 47 P CA -0.271 62.898 63.100 0.116 0.000 0.791 47 P CB 0.644 32.390 31.700 0.077 0.000 0.978 48 D N 0.451 120.947 120.400 0.160 0.000 2.362 48 D HA 0.351 4.991 4.640 -0.000 0.000 0.242 48 D C -0.029 176.426 176.300 0.259 0.000 1.132 48 D CA 0.642 54.724 54.000 0.136 0.000 0.907 48 D CB 0.098 40.932 40.800 0.056 0.000 1.195 48 D HN 0.314 nan 8.370 nan 0.000 0.429 49 F N -2.154 117.840 119.950 0.074 0.000 2.631 49 F HA 0.572 5.099 4.527 -0.000 0.000 0.308 49 F C -0.892 174.951 175.800 0.073 0.000 1.097 49 F CA -0.924 57.117 58.000 0.068 0.000 0.952 49 F CB 1.403 40.412 39.000 0.015 0.000 1.307 49 F HN -0.048 nan 8.300 nan 0.000 0.450 50 T N 3.374 118.045 114.554 0.196 0.000 2.848 50 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 50 T C -0.569 174.130 174.700 -0.003 0.000 0.995 50 T CA -0.425 61.731 62.100 0.093 0.000 0.970 50 T CB 1.471 70.484 68.868 0.241 0.000 0.976 50 T HN 0.574 nan 8.240 nan 0.000 0.441 51 I N 3.044 123.623 120.570 0.014 0.000 2.315 51 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 51 I C 0.497 176.618 176.117 0.007 0.000 1.006 51 I CA -0.649 60.640 61.300 -0.018 0.000 1.265 51 I CB 0.807 38.837 38.000 0.051 0.000 1.387 51 I HN 0.633 nan 8.210 nan 0.000 0.475 52 H N 7.333 126.271 119.070 -0.220 0.000 2.641 52 H HA 0.249 4.805 4.556 -0.000 0.000 0.295 52 H C -0.603 174.830 175.328 0.175 0.000 1.070 52 H CA -0.649 55.377 56.048 -0.037 0.000 1.257 52 H CB 0.881 30.599 29.762 -0.075 0.000 1.393 52 H HN 0.627 nan 8.280 nan 0.000 0.464 53 E N 5.478 125.795 120.200 0.194 0.000 2.229 53 E HA 0.045 4.395 4.350 -0.000 0.000 0.283 53 E C -0.952 175.629 176.600 -0.031 0.000 1.030 53 E CA -0.694 55.775 56.400 0.114 0.000 0.836 53 E CB 0.619 30.443 29.700 0.207 0.000 1.068 53 E HN 0.506 nan 8.360 nan 0.000 0.401 54 Y N 2.177 122.216 120.300 -0.436 0.000 2.336 54 Y HA 0.157 4.707 4.550 0.000 0.000 0.331 54 Y C 0.333 176.094 175.900 -0.232 0.000 1.211 54 Y CA -0.424 57.450 58.100 -0.376 0.000 1.346 54 Y CB 1.627 39.871 38.460 -0.361 0.000 1.271 54 Y HN 0.347 nan 8.280 nan 0.000 0.538 55 T N 5.008 119.530 114.554 -0.053 0.000 2.815 55 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 55 T C -2.237 172.422 174.700 -0.067 0.000 1.000 55 T CA -1.348 60.724 62.100 -0.048 0.000 0.958 55 T CB 1.113 69.969 68.868 -0.019 0.000 0.944 55 T HN 0.374 nan 8.240 nan 0.000 0.442 56 P HA 0.447 nan 4.420 nan 0.000 0.276 56 P C -0.440 176.811 177.300 -0.082 0.000 1.252 56 P CA -0.777 62.287 63.100 -0.060 0.000 0.802 56 P CB 0.957 32.626 31.700 -0.052 0.000 1.035 57 L N 0.573 121.721 121.223 -0.125 0.000 2.439 57 L HA 0.245 4.584 4.340 -0.000 0.000 0.269 57 L C 0.874 177.659 176.870 -0.142 0.000 1.179 57 L CA 0.092 54.809 54.840 -0.206 0.000 0.828 57 L CB -0.016 41.863 42.059 -0.299 0.000 1.106 57 L HN 0.293 nan 8.230 nan 0.000 0.467 58 M N 1.906 121.410 119.600 -0.160 0.000 2.465 58 M HA 0.305 4.785 4.480 -0.000 0.000 0.316 58 M C -0.981 175.255 176.300 -0.108 0.000 1.121 58 M CA -0.834 54.396 55.300 -0.116 0.000 0.934 58 M CB 2.044 34.577 32.600 -0.111 0.000 1.692 58 M HN 0.436 nan 8.290 nan 0.000 0.444 59 D N 1.515 121.878 120.400 -0.063 0.000 2.390 59 D HA 0.032 4.672 4.640 -0.000 0.000 0.249 59 D C 1.019 177.291 176.300 -0.046 0.000 1.144 59 D CA 0.280 54.258 54.000 -0.035 0.000 0.880 59 D CB 1.309 42.103 40.800 -0.011 0.000 1.182 59 D HN 0.731 nan 8.370 nan 0.000 0.451 60 S N 0.872 116.551 115.700 -0.034 0.000 2.474 60 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 60 S C 1.748 176.379 174.600 0.052 0.000 0.997 60 S CA 1.055 59.250 58.200 -0.010 0.000 0.949 60 S CB -0.157 63.100 63.200 0.095 0.000 0.766 60 S HN 0.434 nan 8.310 nan 0.000 0.517 61 S N 1.483 117.203 115.700 0.033 0.000 2.447 61 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 61 S C 0.979 175.572 174.600 -0.011 0.000 1.006 61 S CA 0.901 59.110 58.200 0.016 0.000 0.957 61 S CB -0.394 62.815 63.200 0.014 0.000 0.773 61 S HN 0.542 nan 8.310 nan 0.000 0.507 62 D N 0.701 121.090 120.400 -0.019 0.000 2.349 62 D HA 0.278 4.918 4.640 -0.000 0.000 0.214 62 D C 0.204 176.475 176.300 -0.049 0.000 1.063 62 D CA 0.074 54.054 54.000 -0.034 0.000 0.847 62 D CB -0.008 40.772 40.800 -0.033 0.000 0.933 62 D HN 0.461 nan 8.370 nan 0.000 0.513 63 M N 0.840 120.416 119.600 -0.040 0.000 2.238 63 M HA 0.090 4.570 4.480 -0.000 0.000 0.347 63 M C 0.757 176.964 176.300 -0.157 0.000 1.173 63 M CA 0.509 55.775 55.300 -0.057 0.000 1.147 63 M CB 0.999 33.631 32.600 0.052 0.000 1.547 63 M HN -0.091 nan 8.290 nan 0.000 0.455 64 T N -0.621 113.769 114.554 -0.273 0.000 2.907 64 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 64 T C -2.452 171.724 174.700 -0.874 0.000 1.066 64 T CA -1.820 60.019 62.100 -0.435 0.000 1.012 64 T CB 1.601 70.315 68.868 -0.257 0.000 1.184 64 T HN 0.297 nan 8.240 nan 0.000 0.522 65 P HA -0.073 nan 4.420 nan 0.000 0.217 65 P C 1.082 178.029 177.300 -0.588 0.000 1.148 65 P CA 1.123 63.381 63.100 -1.404 0.000 0.828 65 P CB 0.023 31.177 31.700 -0.911 0.000 0.783 66 E N -0.551 119.453 120.200 -0.326 0.000 2.118 66 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 66 E C 1.695 178.308 176.600 0.021 0.000 0.992 66 E CA 1.281 57.605 56.400 -0.127 0.000 0.804 66 E CB -0.663 29.002 29.700 -0.059 0.000 0.741 66 E HN 0.362 nan 8.360 nan 0.000 0.458 67 D N -0.422 119.989 120.400 0.017 0.000 2.117 67 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 67 D C 1.616 178.098 176.300 0.305 0.000 0.987 67 D CA 0.794 54.915 54.000 0.201 0.000 0.829 67 D CB -0.232 40.616 40.800 0.080 0.000 0.961 67 D HN 0.311 nan 8.370 nan 0.000 0.460 68 W N 1.563 122.949 121.300 0.143 0.000 2.338 68 W HA -0.142 4.518 4.660 0.000 0.000 0.304 68 W C 2.518 179.111 176.519 0.123 0.000 1.212 68 W CA 0.333 57.755 57.345 0.129 0.000 1.264 68 W CB -1.463 28.047 29.460 0.083 0.000 1.142 68 W HN 0.104 nan 8.180 nan 0.000 0.512 69 Q N -0.419 119.546 119.800 0.275 0.000 2.061 69 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 69 Q C 2.243 178.311 176.000 0.113 0.000 0.984 69 Q CA 1.941 57.825 55.803 0.135 0.000 0.846 69 Q CB -0.847 27.892 28.738 0.002 0.000 0.902 69 Q HN 0.263 nan 8.270 nan 0.000 0.421 70 H N -0.211 118.952 119.070 0.155 0.000 2.289 70 H HA -0.159 4.397 4.556 -0.000 0.000 0.296 70 H C 2.172 177.641 175.328 0.234 0.000 1.091 70 H CA 1.938 58.081 56.048 0.158 0.000 1.274 70 H CB -0.312 29.545 29.762 0.158 0.000 1.364 70 H HN 0.345 nan 8.280 nan 0.000 0.490 71 I N 0.503 121.341 120.570 0.446 0.000 2.179 71 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 71 I C 2.894 179.180 176.117 0.281 0.000 1.088 71 I CA 0.978 62.532 61.300 0.424 0.000 1.357 71 I CB -0.386 37.832 38.000 0.364 0.000 1.051 71 I HN 0.151 nan 8.210 nan 0.000 0.409 72 A N 0.556 123.502 122.820 0.210 0.000 1.940 72 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 72 A C 2.202 179.831 177.584 0.075 0.000 1.176 72 A CA 1.772 53.874 52.037 0.109 0.000 0.631 72 A CB -0.588 18.473 19.000 0.101 0.000 0.814 72 A HN 0.475 nan 8.150 nan 0.000 0.446 73 E N -0.726 119.538 120.200 0.107 0.000 2.150 73 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 73 E C 1.618 178.288 176.600 0.116 0.000 0.985 73 E CA 0.937 57.384 56.400 0.078 0.000 0.814 73 E CB -0.141 29.600 29.700 0.068 0.000 0.752 73 E HN 0.613 nan 8.360 nan 0.000 0.466 74 D N 0.865 121.396 120.400 0.217 0.000 2.117 74 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 74 D C 1.800 178.265 176.300 0.276 0.000 0.982 74 D CA 0.856 55.059 54.000 0.338 0.000 0.828 74 D CB -0.013 41.098 40.800 0.518 0.000 0.967 74 D HN 0.113 nan 8.370 nan 0.000 0.464 75 I N -0.125 120.518 120.570 0.121 0.000 2.226 75 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 75 I C 2.289 178.309 176.117 -0.161 0.000 1.100 75 I CA 0.935 62.141 61.300 -0.157 0.000 1.374 75 I CB -0.178 37.649 38.000 -0.289 0.000 1.057 75 I HN -0.032 nan 8.210 nan 0.000 0.413 76 K N 1.728 122.072 120.400 -0.093 0.000 2.057 76 K HA -0.079 4.240 4.320 -0.000 0.000 0.206 76 K C 2.045 178.633 176.600 -0.020 0.000 1.050 76 K CA 1.691 57.924 56.287 -0.090 0.000 0.935 76 K CB -0.460 31.985 32.500 -0.090 0.000 0.715 76 K HN 0.240 nan 8.250 nan 0.000 0.439 77 A N 0.218 123.012 122.820 -0.044 0.000 1.940 77 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 77 A C 1.495 178.894 177.584 -0.309 0.000 1.176 77 A CA 1.786 53.708 52.037 -0.191 0.000 0.631 77 A CB -0.663 18.177 19.000 -0.268 0.000 0.814 77 A HN 0.547 nan 8.150 nan 0.000 0.446 78 H N -3.684 115.402 119.070 0.026 0.000 2.672 78 H HA 0.111 4.667 4.556 -0.000 0.000 0.277 78 H C 1.260 176.822 175.328 0.389 0.000 1.074 78 H CA 0.130 56.239 56.048 0.102 0.000 1.173 78 H CB 0.003 29.563 29.762 -0.337 0.000 1.558 78 H HN 0.627 nan 8.280 nan 0.000 0.539 79 Y N 2.728 123.175 120.300 0.246 0.000 2.097 79 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 79 Y C 1.665 177.773 175.900 0.347 0.000 1.152 79 Y CA 1.715 60.021 58.100 0.343 0.000 1.136 79 Y CB -0.046 38.451 38.460 0.062 0.000 0.975 79 Y HN 0.046 nan 8.280 nan 0.000 0.498 80 D N -0.270 120.227 120.400 0.163 0.000 2.350 80 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 80 D C 1.115 177.404 176.300 -0.018 0.000 0.968 80 D CA 1.204 55.204 54.000 0.000 0.000 0.894 80 D CB -0.156 40.670 40.800 0.043 0.000 0.909 80 D HN 0.523 nan 8.370 nan 0.000 0.520 81 D N -1.126 119.311 120.400 0.062 0.000 2.367 81 D HA 0.018 4.658 4.640 -0.000 0.000 0.207 81 D C 0.183 176.262 176.300 -0.368 0.000 1.034 81 D CA 0.272 54.207 54.000 -0.108 0.000 0.861 81 D CB 0.579 41.348 40.800 -0.051 0.000 0.943 81 D HN 0.260 nan 8.370 nan 0.000 0.515 82 Y N 0.003 120.262 120.300 -0.068 0.000 2.633 82 Y HA 0.232 4.782 4.550 -0.000 0.000 0.339 82 Y C 0.892 176.625 175.900 -0.279 0.000 1.045 82 Y CA -1.037 56.946 58.100 -0.197 0.000 1.098 82 Y CB 1.460 39.719 38.460 -0.335 0.000 1.296 82 Y HN -0.344 nan 8.280 nan 0.000 0.494 83 D N 0.237 120.573 120.400 -0.107 0.000 2.350 83 D HA 0.272 4.912 4.640 -0.000 0.000 0.213 83 D C 0.397 176.602 176.300 -0.158 0.000 1.031 83 D CA 0.698 54.625 54.000 -0.122 0.000 0.861 83 D CB 0.842 41.596 40.800 -0.077 0.000 0.926 83 D HN 0.693 nan 8.370 nan 0.000 0.520 84 G N -0.129 108.431 108.800 -0.400 0.000 2.387 84 G HA2 0.440 4.400 3.960 -0.000 0.000 0.294 84 G HA3 0.440 4.400 3.960 -0.000 0.000 0.294 84 G C -1.945 172.558 174.900 -0.661 0.000 1.509 84 G CA -0.923 43.999 45.100 -0.296 0.000 0.806 84 G HN -0.036 nan 8.290 nan 0.000 0.546 85 F N 0.027 120.064 119.950 0.144 0.000 2.557 85 F HA 0.583 5.110 4.527 -0.000 0.000 0.316 85 F C 0.029 175.893 175.800 0.107 0.000 1.141 85 F CA -0.967 57.131 58.000 0.164 0.000 0.922 85 F CB 2.721 41.847 39.000 0.209 0.000 1.194 85 F HN 0.299 nan 8.300 nan 0.000 0.443 86 V N 5.086 125.114 119.914 0.190 0.000 2.398 86 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 86 V C -0.224 175.941 176.094 0.117 0.000 1.026 86 V CA -0.649 61.718 62.300 0.112 0.000 0.868 86 V CB 1.555 33.385 31.823 0.011 0.000 0.982 86 V HN 0.426 nan 8.190 nan 0.000 0.443 87 I N 6.139 126.782 120.570 0.121 0.000 2.306 87 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 87 I C 0.016 176.194 176.117 0.102 0.000 1.036 87 I CA -0.449 60.915 61.300 0.108 0.000 1.221 87 I CB 1.060 39.137 38.000 0.128 0.000 1.385 87 I HN 0.397 nan 8.210 nan 0.000 0.472 88 L N 6.741 128.009 121.223 0.075 0.000 2.319 88 L HA 0.326 4.666 4.340 -0.000 0.000 0.280 88 L C -0.045 176.922 176.870 0.162 0.000 1.099 88 L CA 0.135 55.044 54.840 0.116 0.000 0.828 88 L CB 0.436 42.549 42.059 0.089 0.000 1.150 88 L HN 0.553 nan 8.230 nan 0.000 0.442 89 H N 2.279 121.402 119.070 0.087 0.000 3.046 89 H HA 0.286 4.841 4.556 -0.000 0.000 0.363 89 H C -0.474 174.931 175.328 0.129 0.000 1.203 89 H CA -0.430 55.662 56.048 0.073 0.000 1.169 89 H CB 2.165 31.965 29.762 0.063 0.000 1.851 89 H HN 0.650 nan 8.280 nan 0.000 0.546 90 G N 0.822 109.711 108.800 0.148 0.000 2.491 90 G HA2 0.123 4.083 3.960 -0.000 0.000 0.242 90 G HA3 0.123 4.083 3.960 -0.000 0.000 0.242 90 G C 1.174 176.327 174.900 0.421 0.000 1.266 90 G CA 0.332 45.576 45.100 0.239 0.000 0.844 90 G HN 0.689 nan 8.290 nan 0.000 0.571 91 T N -0.697 114.056 114.554 0.332 0.000 2.867 91 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 91 T C 1.581 176.466 174.700 0.307 0.000 1.057 91 T CA 1.574 63.893 62.100 0.364 0.000 1.136 91 T CB -0.175 68.829 68.868 0.227 0.000 0.874 91 T HN 0.366 nan 8.240 nan 0.000 0.466 92 D N 2.341 122.868 120.400 0.212 0.000 2.149 92 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 92 D C 1.930 178.386 176.300 0.260 0.000 1.001 92 D CA 2.154 56.255 54.000 0.167 0.000 0.849 92 D CB -0.414 40.454 40.800 0.114 0.000 0.939 92 D HN 0.748 nan 8.370 nan 0.000 0.449 93 T N -3.198 111.568 114.554 0.353 0.000 3.339 93 T HA 0.252 4.602 4.350 -0.000 0.000 0.292 93 T C 1.306 176.227 174.700 0.369 0.000 1.012 93 T CA -0.322 62.051 62.100 0.456 0.000 0.937 93 T CB -0.085 68.987 68.868 0.340 0.000 1.164 93 T HN -0.053 nan 8.240 nan 0.000 0.509 94 M N 1.231 120.953 119.600 0.204 0.000 2.117 94 M HA 0.018 4.498 4.480 -0.000 0.000 0.262 94 M C 2.433 178.582 176.300 -0.251 0.000 1.065 94 M CA 2.078 57.208 55.300 -0.283 0.000 1.114 94 M CB -0.355 32.125 32.600 -0.200 0.000 1.361 94 M HN 0.547 nan 8.290 nan 0.000 0.408 95 A N -0.535 122.262 122.820 -0.039 0.000 1.933 95 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 95 A C 1.687 179.157 177.584 -0.190 0.000 1.175 95 A CA 1.378 53.329 52.037 -0.144 0.000 0.628 95 A CB -1.152 17.795 19.000 -0.089 0.000 0.814 95 A HN 0.659 nan 8.150 nan 0.000 0.444 96 Y N 0.304 120.553 120.300 -0.085 0.000 2.145 96 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 96 Y C 2.970 178.602 175.900 -0.447 0.000 1.145 96 Y CA 1.682 59.689 58.100 -0.155 0.000 1.148 96 Y CB -0.958 37.558 38.460 0.092 0.000 0.981 96 Y HN 0.231 nan 8.280 nan 0.000 0.507 97 T N 0.000 114.455 114.554 -0.166 0.000 2.708 97 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 97 T C 2.234 176.737 174.700 -0.329 0.000 1.037 97 T CA 1.316 63.220 62.100 -0.326 0.000 1.146 97 T CB -0.641 68.198 68.868 -0.048 0.000 0.865 97 T HN 0.467 nan 8.240 nan 0.000 0.435 98 A N 1.368 124.018 122.820 -0.283 0.000 1.908 98 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 98 A C 2.603 180.037 177.584 -0.250 0.000 1.181 98 A CA 2.041 53.938 52.037 -0.233 0.000 0.627 98 A CB -0.845 18.020 19.000 -0.224 0.000 0.818 98 A HN 0.455 nan 8.150 nan 0.000 0.445 99 S N -0.052 115.488 115.700 -0.268 0.000 2.355 99 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 99 S C 2.351 176.835 174.600 -0.193 0.000 1.031 99 S CA 1.150 59.215 58.200 -0.224 0.000 0.993 99 S CB -0.555 62.558 63.200 -0.145 0.000 0.859 99 S HN 0.814 nan 8.310 nan 0.000 0.453 100 A N 1.736 124.325 122.820 -0.384 0.000 1.883 100 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 100 A C 2.133 179.632 177.584 -0.141 0.000 1.186 100 A CA 1.350 53.167 52.037 -0.366 0.000 0.624 100 A CB -0.887 17.483 19.000 -1.050 0.000 0.822 100 A HN 0.456 nan 8.150 nan 0.000 0.444 101 L N 0.441 121.555 121.223 -0.181 0.000 2.083 101 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 101 L C 3.034 179.806 176.870 -0.164 0.000 1.083 101 L CA 1.565 56.342 54.840 -0.105 0.000 0.752 101 L CB -0.590 41.421 42.059 -0.079 0.000 0.899 101 L HN 0.651 nan 8.230 nan 0.000 0.433 102 S N 0.138 115.670 115.700 -0.280 0.000 2.368 102 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 102 S C 1.853 176.142 174.600 -0.519 0.000 1.030 102 S CA 1.150 59.097 58.200 -0.422 0.000 0.999 102 S CB -0.692 62.168 63.200 -0.566 0.000 0.844 102 S HN 0.315 nan 8.310 nan 0.000 0.459 103 F N 1.475 121.240 119.950 -0.307 0.000 2.206 103 F HA 0.304 4.831 4.527 0.000 0.000 0.298 103 F C 2.578 178.019 175.800 -0.598 0.000 1.090 103 F CA 0.854 58.498 58.000 -0.592 0.000 1.323 103 F CB -0.587 38.010 39.000 -0.671 0.000 1.028 103 F HN 0.165 nan 8.300 nan 0.000 0.492 104 M N -0.452 119.107 119.600 -0.068 0.000 2.254 104 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 104 M C 0.329 176.687 176.300 0.096 0.000 1.066 104 M CA 1.091 56.457 55.300 0.110 0.000 1.123 104 M CB -0.273 32.416 32.600 0.148 0.000 1.388 104 M HN -0.096 nan 8.290 nan 0.000 0.425 105 L N 1.694 122.897 121.223 -0.032 0.000 2.302 105 L HA 0.227 4.567 4.340 -0.000 0.000 0.285 105 L C 0.145 176.970 176.870 -0.075 0.000 1.090 105 L CA -0.264 54.529 54.840 -0.079 0.000 0.866 105 L CB -0.074 41.901 42.059 -0.138 0.000 1.244 105 L HN 0.179 nan 8.230 nan 0.000 0.435 106 E N 3.906 124.103 120.200 -0.005 0.000 2.242 106 E HA 0.153 4.503 4.350 -0.000 0.000 0.275 106 E C -0.150 176.405 176.600 -0.074 0.000 1.002 106 E CA -0.593 55.811 56.400 0.007 0.000 0.841 106 E CB 0.768 30.581 29.700 0.188 0.000 1.109 106 E HN 0.528 nan 8.360 nan 0.000 0.394 107 N N 1.651 120.307 118.700 -0.074 0.000 2.754 107 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 107 N C -0.881 174.573 175.510 -0.093 0.000 1.093 107 N CA 0.483 53.491 53.050 -0.069 0.000 0.699 107 N CB -1.470 36.995 38.487 -0.037 0.000 1.016 107 N HN 0.397 nan 8.380 nan 0.000 0.552 108 L N 0.160 121.297 121.223 -0.143 0.000 2.369 108 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 108 L C 1.279 178.158 176.870 0.015 0.000 1.108 108 L CA 0.539 55.321 54.840 -0.097 0.000 0.852 108 L CB 0.673 42.655 42.059 -0.129 0.000 1.169 108 L HN 0.238 nan 8.230 nan 0.000 0.452 109 G N 4.749 113.679 108.800 0.217 0.000 3.774 109 G HA2 0.256 4.216 3.960 -0.000 0.000 0.287 109 G HA3 0.256 4.216 3.960 -0.000 0.000 0.287 109 G C 0.059 175.096 174.900 0.228 0.000 1.030 109 G CA -0.311 44.918 45.100 0.214 0.000 0.824 109 G HN 0.524 nan 8.290 nan 0.000 0.518 110 K N 0.690 121.265 120.400 0.292 0.000 2.532 110 K HA 0.394 4.714 4.320 -0.000 0.000 0.265 110 K C -3.034 173.740 176.600 0.290 0.000 0.948 110 K CA -1.886 54.571 56.287 0.283 0.000 0.842 110 K CB 3.189 35.916 32.500 0.378 0.000 1.392 110 K HN -0.156 nan 8.250 nan 0.000 0.436 111 P HA 0.103 nan 4.420 nan 0.000 0.271 111 P C -0.757 176.724 177.300 0.300 0.000 1.216 111 P CA -0.318 62.906 63.100 0.207 0.000 0.776 111 P CB 0.825 32.610 31.700 0.142 0.000 0.881 112 V N 5.256 125.302 119.914 0.220 0.000 2.443 112 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 112 V C 0.263 176.442 176.094 0.141 0.000 1.021 112 V CA -0.440 61.995 62.300 0.224 0.000 0.848 112 V CB 1.494 33.401 31.823 0.140 0.000 0.998 112 V HN 0.405 nan 8.190 nan 0.000 0.424 113 I N 5.343 126.001 120.570 0.147 0.000 2.410 113 I HA 0.469 4.639 4.170 -0.000 0.000 0.286 113 I C -0.498 175.677 176.117 0.097 0.000 1.009 113 I CA -0.865 60.502 61.300 0.112 0.000 1.111 113 I CB 2.107 40.172 38.000 0.107 0.000 1.262 113 I HN 0.268 nan 8.210 nan 0.000 0.443 114 V N 4.890 124.840 119.914 0.060 0.000 2.509 114 V HA 0.614 4.734 4.120 -0.000 0.000 0.284 114 V C 0.184 176.322 176.094 0.075 0.000 1.047 114 V CA -0.100 62.219 62.300 0.032 0.000 0.952 114 V CB 1.439 33.211 31.823 -0.084 0.000 0.988 114 V HN 0.857 nan 8.190 nan 0.000 0.469 115 T N 2.021 116.651 114.554 0.127 0.000 2.711 115 T HA 0.820 5.170 4.350 -0.000 0.000 0.302 115 T C -0.182 174.680 174.700 0.269 0.000 1.373 115 T CA 0.405 62.647 62.100 0.236 0.000 1.000 115 T CB 1.841 70.849 68.868 0.234 0.000 1.483 115 T HN 1.211 nan 8.240 nan 0.000 0.499 116 G N 0.969 109.994 108.800 0.376 0.000 2.485 116 G HA2 0.572 4.532 3.960 -0.000 0.000 0.182 116 G HA3 0.572 4.532 3.960 -0.000 0.000 0.182 116 G C -1.219 173.894 174.900 0.356 0.000 1.172 116 G CA 0.308 45.614 45.100 0.343 0.000 0.996 116 G HN 1.694 nan 8.290 nan 0.000 0.496 117 S N -1.438 114.524 115.700 0.437 0.000 2.547 117 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 117 S C -0.017 174.864 174.600 0.467 0.000 1.150 117 S CA -0.418 58.013 58.200 0.385 0.000 0.850 117 S CB 2.188 65.501 63.200 0.188 0.000 1.118 117 S HN 0.476 nan 8.310 nan 0.000 0.461 118 Q N 0.518 120.615 119.800 0.494 0.000 2.245 118 Q HA 0.309 4.649 4.340 -0.000 0.000 0.201 118 Q C 0.046 176.167 176.000 0.200 0.000 0.955 118 Q CA 1.032 57.025 55.803 0.318 0.000 0.870 118 Q CB -0.004 28.877 28.738 0.238 0.000 0.945 118 Q HN 0.739 nan 8.270 nan 0.000 0.461 119 I N 1.711 122.427 120.570 0.243 0.000 2.436 119 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 119 I C -2.381 173.824 176.117 0.146 0.000 1.010 119 I CA -2.534 58.875 61.300 0.182 0.000 1.098 119 I CB 2.089 40.227 38.000 0.230 0.000 1.266 119 I HN -0.216 nan 8.210 nan 0.000 0.434 120 P HA -0.078 nan 4.420 nan 0.000 0.263 120 P C 0.692 178.018 177.300 0.043 0.000 1.175 120 P CA -0.053 63.092 63.100 0.075 0.000 0.761 120 P CB 0.595 32.338 31.700 0.071 0.000 0.794 121 L N 4.760 125.980 121.223 -0.004 0.000 2.137 121 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 121 L C 2.069 178.907 176.870 -0.054 0.000 1.085 121 L CA 2.355 57.165 54.840 -0.049 0.000 0.760 121 L CB -1.229 40.752 42.059 -0.130 0.000 0.893 121 L HN 0.451 nan 8.230 nan 0.000 0.434 122 A N -1.888 120.896 122.820 -0.060 0.000 2.168 122 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 122 A C 1.170 178.785 177.584 0.052 0.000 1.152 122 A CA 0.404 52.439 52.037 -0.004 0.000 0.716 122 A CB -0.419 18.630 19.000 0.081 0.000 0.794 122 A HN 0.520 nan 8.150 nan 0.000 0.465 123 E N -1.081 119.148 120.200 0.049 0.000 2.280 123 E HA 0.432 4.782 4.350 -0.000 0.000 0.261 123 E C -0.971 175.663 176.600 0.057 0.000 1.088 123 E CA -0.962 55.475 56.400 0.060 0.000 0.915 123 E CB 0.894 30.636 29.700 0.070 0.000 1.141 123 E HN 0.218 nan 8.360 nan 0.000 0.433 124 L N 1.448 122.706 121.223 0.059 0.000 2.417 124 L HA 0.125 4.465 4.340 -0.000 0.000 0.268 124 L C 0.467 177.382 176.870 0.075 0.000 1.158 124 L CA 0.767 55.640 54.840 0.055 0.000 0.819 124 L CB 0.032 42.121 42.059 0.050 0.000 1.112 124 L HN 0.580 nan 8.230 nan 0.000 0.458 125 R N 0.823 121.360 120.500 0.062 0.000 3.951 125 R HA -0.173 4.166 4.340 -0.000 0.000 0.352 125 R C 0.365 176.722 176.300 0.095 0.000 1.178 125 R CA 0.779 56.924 56.100 0.075 0.000 0.949 125 R CB -2.303 28.084 30.300 0.146 0.000 1.452 125 R HN 0.670 nan 8.270 nan 0.000 0.540 126 S N 1.398 117.143 115.700 0.075 0.000 2.552 126 S HA -0.009 4.460 4.470 -0.000 0.000 0.289 126 S C 1.269 175.870 174.600 0.002 0.000 1.304 126 S CA 0.231 58.481 58.200 0.084 0.000 1.063 126 S CB 0.559 63.791 63.200 0.053 0.000 0.848 126 S HN 0.334 nan 8.310 nan 0.000 0.499 127 D N 3.594 124.016 120.400 0.038 0.000 2.339 127 D HA 0.106 4.745 4.640 -0.000 0.000 0.217 127 D C 1.662 177.925 176.300 -0.061 0.000 1.050 127 D CA 0.573 54.518 54.000 -0.091 0.000 0.856 127 D CB -0.764 40.005 40.800 -0.051 0.000 0.922 127 D HN 0.614 nan 8.370 nan 0.000 0.518 128 G N 1.251 110.052 108.800 0.001 0.000 2.433 128 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 128 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 128 G C 1.590 176.495 174.900 0.008 0.000 1.186 128 G CA 0.772 45.872 45.100 -0.001 0.000 0.779 128 G HN 0.275 nan 8.290 nan 0.000 0.543 129 Q N -0.449 119.373 119.800 0.037 0.000 2.029 129 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 129 Q C 2.489 178.516 176.000 0.046 0.000 0.999 129 Q CA 1.717 57.607 55.803 0.145 0.000 0.857 129 Q CB -0.342 28.463 28.738 0.111 0.000 0.926 129 Q HN 0.452 nan 8.270 nan 0.000 0.415 130 I N 1.160 121.693 120.570 -0.061 0.000 2.226 130 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 130 I C 1.546 177.602 176.117 -0.102 0.000 1.100 130 I CA 1.398 62.626 61.300 -0.119 0.000 1.374 130 I CB -0.368 37.554 38.000 -0.130 0.000 1.057 130 I HN 0.167 nan 8.210 nan 0.000 0.413 131 N N 0.157 118.811 118.700 -0.077 0.000 2.166 131 N HA -0.167 4.572 4.740 -0.000 0.000 0.186 131 N C 1.795 177.261 175.510 -0.074 0.000 1.019 131 N CA 1.419 54.451 53.050 -0.030 0.000 0.856 131 N CB -0.525 37.880 38.487 -0.137 0.000 0.993 131 N HN 0.345 nan 8.380 nan 0.000 0.426 132 L N 0.706 121.904 121.223 -0.042 0.000 2.095 132 L HA 0.095 4.435 4.340 -0.000 0.000 0.204 132 L C 2.082 178.909 176.870 -0.071 0.000 1.080 132 L CA 0.989 55.807 54.840 -0.036 0.000 0.759 132 L CB -0.746 41.312 42.059 -0.002 0.000 0.914 132 L HN 0.084 nan 8.230 nan 0.000 0.439 133 L N -0.097 121.064 121.223 -0.102 0.000 2.012 133 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 133 L C 2.275 178.953 176.870 -0.319 0.000 1.073 133 L CA 1.830 56.443 54.840 -0.379 0.000 0.748 133 L CB -0.644 41.001 42.059 -0.691 0.000 0.891 133 L HN 0.388 nan 8.230 nan 0.000 0.431 134 N N -0.032 118.442 118.700 -0.376 0.000 2.120 134 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 134 N C 1.822 176.932 175.510 -0.666 0.000 1.024 134 N CA 1.483 54.202 53.050 -0.551 0.000 0.852 134 N CB -0.418 37.577 38.487 -0.820 0.000 1.003 134 N HN 0.535 nan 8.380 nan 0.000 0.424 135 A N 1.535 123.975 122.820 -0.634 0.000 1.883 135 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 135 A C 2.444 179.902 177.584 -0.210 0.000 1.186 135 A CA 1.029 52.822 52.037 -0.406 0.000 0.624 135 A CB -0.864 18.024 19.000 -0.187 0.000 0.822 135 A HN 0.209 nan 8.150 nan 0.000 0.444 136 L N -2.367 118.750 121.223 -0.177 0.000 1.989 136 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 136 L C 2.622 179.451 176.870 -0.068 0.000 1.071 136 L CA 2.099 56.866 54.840 -0.123 0.000 0.749 136 L CB -0.685 41.269 42.059 -0.175 0.000 0.890 136 L HN 0.598 nan 8.230 nan 0.000 0.431 137 Y N -0.108 120.085 120.300 -0.179 0.000 2.181 137 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 137 Y C 2.387 178.267 175.900 -0.034 0.000 1.146 137 Y CA 1.594 59.627 58.100 -0.112 0.000 1.164 137 Y CB -0.062 38.314 38.460 -0.141 0.000 0.982 137 Y HN -0.148 nan 8.280 nan 0.000 0.515 138 V N 0.125 120.036 119.914 -0.005 0.000 2.307 138 V HA -0.325 3.795 4.120 -0.000 0.000 0.245 138 V C 2.643 178.747 176.094 0.018 0.000 1.045 138 V CA 1.757 64.083 62.300 0.043 0.000 1.024 138 V CB -1.491 30.312 31.823 -0.033 0.000 0.651 138 V HN 0.556 nan 8.190 nan 0.000 0.449 139 A N 0.033 122.836 122.820 -0.028 0.000 1.908 139 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 139 A C 2.383 179.936 177.584 -0.052 0.000 1.181 139 A CA 2.303 54.334 52.037 -0.010 0.000 0.627 139 A CB -0.764 18.232 19.000 -0.006 0.000 0.818 139 A HN 0.597 nan 8.150 nan 0.000 0.445 140 A N -0.770 121.979 122.820 -0.117 0.000 1.968 140 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 140 A C 1.823 179.266 177.584 -0.236 0.000 1.169 140 A CA 1.538 53.477 52.037 -0.164 0.000 0.638 140 A CB -0.270 18.617 19.000 -0.188 0.000 0.812 140 A HN 0.587 nan 8.150 nan 0.000 0.446 141 N N -2.673 115.838 118.700 -0.314 0.000 2.210 141 N HA 0.133 4.873 4.740 -0.000 0.000 0.203 141 N C -0.971 174.153 175.510 -0.642 0.000 1.175 141 N CA 0.303 53.057 53.050 -0.493 0.000 0.894 141 N CB 0.735 38.790 38.487 -0.721 0.000 1.041 141 N HN 0.488 nan 8.380 nan 0.000 0.506 142 Y N 1.136 121.366 120.300 -0.117 0.000 2.477 142 Y HA 0.303 4.853 4.550 -0.000 0.000 0.340 142 Y C -2.230 173.659 175.900 -0.018 0.000 0.987 142 Y CA -1.488 56.584 58.100 -0.047 0.000 1.127 142 Y CB 1.322 39.770 38.460 -0.019 0.000 1.139 142 Y HN -0.064 nan 8.280 nan 0.000 0.637 143 P HA 0.115 nan 4.420 nan 0.000 0.225 143 P C -0.011 177.345 177.300 0.093 0.000 1.768 143 P CA 0.288 63.423 63.100 0.058 0.000 0.943 143 P CB -0.371 31.337 31.700 0.015 0.000 1.936 144 I N 1.042 121.682 120.570 0.115 0.000 2.662 144 I HA -0.050 4.120 4.170 -0.000 0.000 0.285 144 I C 1.138 177.338 176.117 0.138 0.000 1.161 144 I CA 0.388 61.760 61.300 0.121 0.000 1.415 144 I CB -0.374 37.693 38.000 0.111 0.000 1.385 144 I HN 0.054 nan 8.210 nan 0.000 0.552 145 N N 7.741 126.549 118.700 0.179 0.000 3.210 145 N HA 0.080 4.820 4.740 -0.000 0.000 0.314 145 N C -0.517 175.061 175.510 0.114 0.000 1.291 145 N CA -0.008 53.147 53.050 0.175 0.000 1.202 145 N CB 0.144 38.772 38.487 0.235 0.000 1.475 145 N HN 0.636 nan 8.380 nan 0.000 0.554 146 E N -0.205 120.048 120.200 0.089 0.000 2.429 146 E HA 0.295 4.645 4.350 -0.000 0.000 0.276 146 E C -0.807 175.801 176.600 0.013 0.000 0.953 146 E CA -0.904 55.513 56.400 0.029 0.000 0.787 146 E CB 2.212 31.945 29.700 0.054 0.000 1.307 146 E HN -0.107 nan 8.360 nan 0.000 0.458 147 V N 2.131 122.018 119.914 -0.045 0.000 2.439 147 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 147 V C 0.388 176.463 176.094 -0.033 0.000 1.040 147 V CA 0.224 62.498 62.300 -0.043 0.000 1.002 147 V CB 0.206 31.967 31.823 -0.103 0.000 1.000 147 V HN 0.795 nan 8.190 nan 0.000 0.477 148 T N 3.191 117.752 114.554 0.012 0.000 2.910 148 T HA 0.810 5.160 4.350 -0.000 0.000 0.287 148 T C -0.802 173.916 174.700 0.029 0.000 1.050 148 T CA -0.879 61.239 62.100 0.030 0.000 1.011 148 T CB 2.052 70.962 68.868 0.071 0.000 1.195 148 T HN 0.440 nan 8.240 nan 0.000 0.540 149 L N 0.978 122.235 121.223 0.056 0.000 2.439 149 L HA 0.697 5.037 4.340 -0.000 0.000 0.270 149 L C -1.764 175.195 176.870 0.149 0.000 0.972 149 L CA -1.055 53.805 54.840 0.034 0.000 0.836 149 L CB 1.442 43.429 42.059 -0.120 0.000 1.255 149 L HN 0.801 nan 8.230 nan 0.000 0.404 150 F N 5.553 125.544 119.950 0.069 0.000 2.404 150 F HA 0.600 5.127 4.527 -0.000 0.000 0.354 150 F C -1.296 174.654 175.800 0.249 0.000 1.122 150 F CA -0.228 57.825 58.000 0.088 0.000 1.080 150 F CB 0.955 39.965 39.000 0.018 0.000 1.131 150 F HN 0.365 nan 8.300 nan 0.000 0.471 151 F N 5.768 125.473 119.950 -0.409 0.000 2.604 151 F HA 0.228 4.755 4.527 -0.000 0.000 0.316 151 F C 0.127 175.812 175.800 -0.192 0.000 1.136 151 F CA -0.926 57.041 58.000 -0.055 0.000 0.989 151 F CB 1.278 40.437 39.000 0.265 0.000 1.258 151 F HN 0.631 nan 8.300 nan 0.000 0.451 152 N N 4.518 123.126 118.700 -0.153 0.000 2.727 152 N HA -0.286 4.454 4.740 -0.000 0.000 0.251 152 N C -0.188 175.244 175.510 -0.131 0.000 1.040 152 N CA 1.168 54.201 53.050 -0.028 0.000 0.712 152 N CB -0.804 37.810 38.487 0.212 0.000 0.912 152 N HN 1.034 nan 8.380 nan 0.000 0.545 153 N N -1.873 116.695 118.700 -0.220 0.000 2.828 153 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 153 N C -0.486 174.788 175.510 -0.393 0.000 1.044 153 N CA 1.421 54.381 53.050 -0.150 0.000 0.851 153 N CB -0.483 37.982 38.487 -0.037 0.000 1.136 153 N HN 0.561 nan 8.380 nan 0.000 0.572 154 R N 0.003 120.002 120.500 -0.836 0.000 2.686 154 R HA 0.641 4.981 4.340 -0.000 0.000 0.283 154 R C -1.397 174.215 176.300 -1.146 0.000 0.978 154 R CA -0.764 54.828 56.100 -0.845 0.000 0.897 154 R CB 1.697 31.497 30.300 -0.832 0.000 1.192 154 R HN 0.067 nan 8.270 nan 0.000 0.457 155 L N 3.278 124.090 121.223 -0.685 0.000 2.287 155 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 155 L C -1.588 175.040 176.870 -0.403 0.000 1.022 155 L CA -0.222 54.413 54.840 -0.342 0.000 0.814 155 L CB 0.672 42.749 42.059 0.029 0.000 1.217 155 L HN 0.511 nan 8.230 nan 0.000 0.420 156 Y N 3.068 123.342 120.300 -0.043 0.000 2.487 156 Y HA 0.518 5.068 4.550 -0.000 0.000 0.337 156 Y C 0.247 176.122 175.900 -0.041 0.000 1.076 156 Y CA -0.838 57.235 58.100 -0.044 0.000 1.115 156 Y CB 1.016 39.441 38.460 -0.059 0.000 1.235 156 Y HN 0.496 nan 8.280 nan 0.000 0.468 157 R N 0.887 121.466 120.500 0.130 0.000 2.458 157 R HA 0.079 4.419 4.340 -0.000 0.000 0.303 157 R C 1.216 177.514 176.300 -0.005 0.000 1.013 157 R CA 0.692 56.815 56.100 0.038 0.000 1.026 157 R CB 0.150 30.457 30.300 0.012 0.000 0.948 157 R HN 1.065 nan 8.270 nan 0.000 0.417 158 G N 3.753 112.521 108.800 -0.053 0.000 2.476 158 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.218 158 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.218 158 G C 0.917 175.726 174.900 -0.151 0.000 1.164 158 G CA 0.996 46.029 45.100 -0.112 0.000 0.768 158 G HN 0.841 nan 8.290 nan 0.000 0.560 159 N N -0.279 118.318 118.700 -0.171 0.000 2.434 159 N HA 0.058 4.798 4.740 -0.000 0.000 0.196 159 N C 1.533 176.978 175.510 -0.108 0.000 1.183 159 N CA 0.088 53.036 53.050 -0.170 0.000 0.849 159 N CB 0.089 38.407 38.487 -0.282 0.000 0.992 159 N HN 0.155 nan 8.380 nan 0.000 0.460 160 R N -0.189 120.254 120.500 -0.095 0.000 2.397 160 R HA 0.137 4.477 4.340 -0.000 0.000 0.241 160 R C 0.236 176.466 176.300 -0.117 0.000 0.914 160 R CA 0.311 56.364 56.100 -0.078 0.000 1.071 160 R CB -0.118 30.159 30.300 -0.040 0.000 1.116 160 R HN 0.474 nan 8.270 nan 0.000 0.524 161 T N -1.732 112.734 114.554 -0.147 0.000 2.918 161 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 161 T C 0.181 174.787 174.700 -0.156 0.000 1.001 161 T CA -0.393 61.596 62.100 -0.186 0.000 1.041 161 T CB 2.509 71.257 68.868 -0.201 0.000 1.028 161 T HN -0.083 nan 8.240 nan 0.000 0.511 162 T N -0.043 114.434 114.554 -0.128 0.000 2.900 162 T HA 0.409 4.759 4.350 -0.000 0.000 0.303 162 T C -1.121 173.513 174.700 -0.111 0.000 1.142 162 T CA -0.913 61.115 62.100 -0.121 0.000 1.007 162 T CB 1.562 70.322 68.868 -0.180 0.000 1.156 162 T HN 0.858 nan 8.240 nan 0.000 0.490 163 K N 2.917 123.186 120.400 -0.218 0.000 2.294 163 K HA 0.512 4.832 4.320 -0.000 0.000 0.288 163 K C 0.930 177.237 176.600 -0.489 0.000 1.072 163 K CA 0.058 55.932 56.287 -0.689 0.000 0.960 163 K CB -0.062 32.023 32.500 -0.692 0.000 1.043 163 K HN 0.602 nan 8.250 nan 0.000 0.455 164 A N 4.683 127.158 122.820 -0.574 0.000 2.081 164 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 164 A C -0.045 177.106 177.584 -0.721 0.000 1.158 164 A CA 0.496 52.135 52.037 -0.663 0.000 0.724 164 A CB 0.098 18.589 19.000 -0.848 0.000 0.826 164 A HN 0.726 nan 8.150 nan 0.000 0.463 165 H N -1.250 117.680 119.070 -0.234 0.000 2.991 165 H HA 0.519 5.075 4.556 0.000 0.000 0.304 165 H C 0.796 176.005 175.328 -0.199 0.000 1.040 165 H CA -0.105 55.841 56.048 -0.170 0.000 1.410 165 H CB 1.232 30.920 29.762 -0.124 0.000 1.529 165 H HN 0.213 nan 8.280 nan 0.000 0.509 166 A N 1.987 124.767 122.820 -0.067 0.000 2.014 166 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 166 A C 1.391 178.923 177.584 -0.088 0.000 1.163 166 A CA 1.196 53.173 52.037 -0.101 0.000 0.652 166 A CB 0.183 19.140 19.000 -0.073 0.000 0.808 166 A HN 0.558 nan 8.150 nan 0.000 0.449 167 D N -0.801 119.555 120.400 -0.073 0.000 2.407 167 D HA 0.129 4.769 4.640 -0.000 0.000 0.208 167 D C 0.914 177.108 176.300 -0.177 0.000 1.083 167 D CA 0.476 54.409 54.000 -0.111 0.000 0.844 167 D CB 0.372 41.119 40.800 -0.088 0.000 0.967 167 D HN 0.372 nan 8.370 nan 0.000 0.506 168 G N -0.075 108.656 108.800 -0.115 0.000 2.448 168 G HA2 0.258 4.218 3.960 -0.000 0.000 0.285 168 G HA3 0.258 4.218 3.960 -0.000 0.000 0.285 168 G C 0.309 175.164 174.900 -0.076 0.000 1.176 168 G CA -0.507 44.521 45.100 -0.120 0.000 0.852 168 G HN -0.126 nan 8.290 nan 0.000 0.530 169 F N 0.185 120.210 119.950 0.124 0.000 2.269 169 F HA -0.031 4.496 4.527 -0.000 0.000 0.301 169 F C 2.053 178.046 175.800 0.322 0.000 1.082 169 F CA 1.056 59.182 58.000 0.210 0.000 1.360 169 F CB 0.060 39.129 39.000 0.115 0.000 1.041 169 F HN 0.432 nan 8.300 nan 0.000 0.512 170 D N 0.158 120.782 120.400 0.373 0.000 3.032 170 D HA 0.158 4.798 4.640 -0.000 0.000 0.241 170 D C 1.491 177.963 176.300 0.286 0.000 1.196 170 D CA 0.422 54.630 54.000 0.347 0.000 0.927 170 D CB -0.270 40.657 40.800 0.213 0.000 1.129 170 D HN 0.205 nan 8.370 nan 0.000 0.458 171 A N 0.143 123.075 122.820 0.187 0.000 1.978 171 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 171 A C 0.522 177.732 177.584 -0.623 0.000 1.170 171 A CA 0.554 52.416 52.037 -0.292 0.000 0.636 171 A CB -0.442 18.183 19.000 -0.625 0.000 0.810 171 A HN 0.323 nan 8.150 nan 0.000 0.448 172 F N -1.072 118.762 119.950 -0.194 0.000 2.421 172 F HA 0.637 5.164 4.527 -0.000 0.000 0.337 172 F C 0.506 176.076 175.800 -0.383 0.000 1.105 172 F CA -0.300 57.503 58.000 -0.329 0.000 1.049 172 F CB 1.589 40.360 39.000 -0.382 0.000 1.139 172 F HN 0.170 nan 8.300 nan 0.000 0.479 173 A N 1.267 123.898 122.820 -0.316 0.000 2.386 173 A HA 0.702 5.022 4.320 -0.000 0.000 0.308 173 A C -0.595 176.695 177.584 -0.490 0.000 1.128 173 A CA -0.644 51.159 52.037 -0.389 0.000 0.789 173 A CB 1.523 20.391 19.000 -0.220 0.000 1.325 173 A HN 0.568 nan 8.150 nan 0.000 0.437 174 S N 1.019 116.479 115.700 -0.400 0.000 2.060 174 S HA 0.442 4.912 4.470 -0.000 0.000 0.156 174 S C -1.861 172.689 174.600 -0.083 0.000 1.690 174 S CA -1.335 56.736 58.200 -0.215 0.000 1.238 174 S CB 0.294 63.444 63.200 -0.083 0.000 1.150 174 S HN 0.457 nan 8.310 nan 0.000 0.437 175 P HA 0.003 nan 4.420 nan 0.000 0.222 175 P C 0.460 177.747 177.300 -0.022 0.000 1.147 175 P CA 1.012 64.082 63.100 -0.050 0.000 0.790 175 P CB 0.104 31.767 31.700 -0.062 0.000 0.780 176 N N -1.092 117.594 118.700 -0.022 0.000 2.187 176 N HA 0.188 4.928 4.740 -0.000 0.000 0.212 176 N C -0.132 175.380 175.510 0.003 0.000 1.152 176 N CA -0.016 53.029 53.050 -0.008 0.000 0.872 176 N CB 0.794 39.275 38.487 -0.012 0.000 1.025 176 N HN 0.152 nan 8.380 nan 0.000 0.514 177 L N 0.504 121.735 121.223 0.012 0.000 2.513 177 L HA 0.511 4.850 4.340 -0.000 0.000 0.261 177 L C -2.714 174.191 176.870 0.058 0.000 0.945 177 L CA -1.516 53.341 54.840 0.028 0.000 0.848 177 L CB 2.328 44.402 42.059 0.024 0.000 1.334 177 L HN -0.203 nan 8.230 nan 0.000 0.407 178 P HA 0.263 nan 4.420 nan 0.000 0.271 178 P C -2.612 174.745 177.300 0.096 0.000 1.233 178 P CA -0.774 62.369 63.100 0.071 0.000 0.789 178 P CB -0.275 31.448 31.700 0.038 0.000 0.951 179 P HA 0.073 nan 4.420 nan 0.000 0.270 179 P C 0.611 177.891 177.300 -0.032 0.000 1.223 179 P CA 0.240 63.334 63.100 -0.010 0.000 0.785 179 P CB 0.318 31.909 31.700 -0.182 0.000 0.923 180 L N 0.268 121.458 121.223 -0.055 0.000 2.341 180 L HA 0.205 4.545 4.340 -0.000 0.000 0.214 180 L C 1.077 177.917 176.870 -0.050 0.000 1.115 180 L CA 0.719 55.542 54.840 -0.027 0.000 0.820 180 L CB -0.161 41.898 42.059 0.000 0.000 0.944 180 L HN 0.305 nan 8.230 nan 0.000 0.452 181 L N -0.656 120.505 121.223 -0.103 0.000 2.591 181 L HA 0.412 4.752 4.340 -0.000 0.000 0.257 181 L C -1.772 175.010 176.870 -0.147 0.000 0.935 181 L CA -0.489 54.283 54.840 -0.112 0.000 0.873 181 L CB 2.511 44.507 42.059 -0.105 0.000 1.397 181 L HN -0.092 nan 8.230 nan 0.000 0.414 182 E N 2.921 123.051 120.200 -0.117 0.000 2.266 182 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 182 E C -1.155 175.405 176.600 -0.065 0.000 0.879 182 E CA -0.932 55.404 56.400 -0.107 0.000 0.762 182 E CB 2.334 31.984 29.700 -0.083 0.000 1.199 182 E HN 0.678 nan 8.360 nan 0.000 0.422 183 A N 1.953 124.755 122.820 -0.031 0.000 2.271 183 A HA 0.769 5.089 4.320 -0.000 0.000 0.317 183 A C 0.029 177.599 177.584 -0.023 0.000 1.245 183 A CA -0.011 52.024 52.037 -0.003 0.000 0.857 183 A CB 1.055 20.105 19.000 0.084 0.000 1.175 183 A HN 0.687 nan 8.150 nan 0.000 0.512 184 G N 0.465 109.245 108.800 -0.034 0.000 3.291 184 G HA2 0.434 4.394 3.960 -0.000 0.000 0.173 184 G HA3 0.434 4.394 3.960 -0.000 0.000 0.173 184 G C 0.835 175.672 174.900 -0.104 0.000 1.099 184 G CA -0.271 44.796 45.100 -0.055 0.000 0.794 184 G HN 0.485 nan 8.290 nan 0.000 0.651 185 I N 0.765 121.239 120.570 -0.159 0.000 2.194 185 I HA -0.070 4.100 4.170 -0.000 0.000 0.246 185 I C 0.681 176.544 176.117 -0.423 0.000 1.093 185 I CA 1.044 62.155 61.300 -0.314 0.000 1.355 185 I CB -0.243 37.519 38.000 -0.397 0.000 1.046 185 I HN 0.186 nan 8.210 nan 0.000 0.413 186 H N -0.070 118.988 119.070 -0.020 0.000 2.616 186 H HA 0.485 5.040 4.556 -0.001 0.000 0.353 186 H C -0.384 174.933 175.328 -0.018 0.000 1.170 186 H CA -0.871 55.176 56.048 -0.002 0.000 1.212 186 H CB 1.897 31.666 29.762 0.012 0.000 1.653 186 H HN -0.066 nan 8.280 nan 0.000 0.537 187 I N 1.986 122.629 120.570 0.121 0.000 2.312 187 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 187 I C 0.660 176.735 176.117 -0.071 0.000 1.031 187 I CA -0.104 61.165 61.300 -0.052 0.000 1.293 187 I CB 0.559 38.429 38.000 -0.216 0.000 1.403 187 I HN 0.166 nan 8.210 nan 0.000 0.484 188 R N 6.783 127.238 120.500 -0.075 0.000 2.338 188 R HA 0.348 4.688 4.340 -0.000 0.000 0.317 188 R C -0.225 176.027 176.300 -0.081 0.000 0.968 188 R CA -0.781 55.293 56.100 -0.043 0.000 0.849 188 R CB 0.974 31.267 30.300 -0.011 0.000 1.128 188 R HN 0.556 nan 8.270 nan 0.000 0.448 189 R N 6.557 127.033 120.500 -0.040 0.000 2.357 189 R HA 0.262 4.602 4.340 -0.000 0.000 0.296 189 R C -1.052 175.243 176.300 -0.008 0.000 1.052 189 R CA -0.150 55.938 56.100 -0.019 0.000 0.988 189 R CB 0.583 30.910 30.300 0.046 0.000 1.025 189 R HN 0.563 nan 8.270 nan 0.000 0.469 190 L N 2.650 123.865 121.223 -0.013 0.000 2.358 190 L HA 0.245 4.585 4.340 -0.000 0.000 0.268 190 L C 1.245 178.116 176.870 0.001 0.000 1.032 190 L CA -0.785 54.051 54.840 -0.007 0.000 0.805 190 L CB 0.860 42.912 42.059 -0.013 0.000 1.253 190 L HN 0.639 nan 8.230 nan 0.000 0.452 191 N N 0.152 118.854 118.700 0.003 0.000 2.567 191 N HA -0.051 4.689 4.740 -0.000 0.000 0.195 191 N C -0.164 175.347 175.510 0.002 0.000 1.242 191 N CA 0.040 53.092 53.050 0.003 0.000 0.884 191 N CB -0.190 38.299 38.487 0.003 0.000 1.007 191 N HN 0.531 nan 8.380 nan 0.000 0.450 192 T N 2.293 116.849 114.554 0.003 0.000 2.871 192 T HA 0.096 4.446 4.350 -0.000 0.000 0.296 192 T C -2.220 172.479 174.700 -0.002 0.000 0.998 192 T CA -0.725 61.377 62.100 0.004 0.000 1.162 192 T CB 0.577 69.450 68.868 0.009 0.000 0.947 192 T HN 0.181 nan 8.240 nan 0.000 0.536 193 P HA 0.227 nan 4.420 nan 0.000 0.271 193 P C -2.127 175.160 177.300 -0.022 0.000 1.218 193 P CA -1.282 61.810 63.100 -0.013 0.000 0.780 193 P CB -0.324 31.371 31.700 -0.008 0.000 0.901 194 P HA 0.181 nan 4.420 nan 0.000 0.271 194 P C -0.640 176.627 177.300 -0.055 0.000 1.218 194 P CA -0.237 62.813 63.100 -0.084 0.000 0.780 194 P CB 0.643 32.247 31.700 -0.160 0.000 0.901 195 A N 4.105 126.913 122.820 -0.020 0.000 2.313 195 A HA 0.494 4.814 4.320 -0.000 0.000 0.261 195 A C -2.116 175.537 177.584 0.115 0.000 1.090 195 A CA -1.364 50.708 52.037 0.058 0.000 0.807 195 A CB -1.348 17.716 19.000 0.107 0.000 1.055 195 A HN 0.420 nan 8.150 nan 0.000 0.492 196 P HA 0.201 nan 4.420 nan 0.000 0.268 196 P C -0.764 176.717 177.300 0.302 0.000 1.204 196 P CA 0.633 63.820 63.100 0.146 0.000 0.768 196 P CB 0.240 31.989 31.700 0.082 0.000 0.842 197 H N 0.881 119.955 119.070 0.006 0.000 2.689 197 H HA 0.381 4.937 4.556 -0.000 0.000 0.346 197 H C 0.603 175.943 175.328 0.020 0.000 1.037 197 H CA -0.927 55.127 56.048 0.011 0.000 1.234 197 H CB 2.003 31.774 29.762 0.015 0.000 1.572 197 H HN 0.528 nan 8.280 nan 0.000 0.524 198 G N 1.537 110.372 108.800 0.057 0.000 2.508 198 G HA2 0.324 4.284 3.960 -0.000 0.000 0.278 198 G HA3 0.324 4.284 3.960 -0.000 0.000 0.278 198 G C -0.519 174.415 174.900 0.056 0.000 1.389 198 G CA -0.423 44.707 45.100 0.050 0.000 1.050 198 G HN 0.674 nan 8.290 nan 0.000 0.522 199 E N -1.405 118.823 120.200 0.046 0.000 2.335 199 E HA 0.553 4.903 4.350 -0.000 0.000 0.280 199 E C -0.039 176.587 176.600 0.043 0.000 0.918 199 E CA -0.168 56.263 56.400 0.051 0.000 0.765 199 E CB 1.108 30.840 29.700 0.053 0.000 1.218 199 E HN 1.925 nan 8.360 nan 0.000 0.425 200 G N 2.123 110.953 108.800 0.051 0.000 2.378 200 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.198 200 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.198 200 G C -0.927 174.009 174.900 0.061 0.000 1.223 200 G CA -0.567 44.563 45.100 0.050 0.000 1.088 200 G HN 0.522 nan 8.290 nan 0.000 0.530 201 E N -0.114 120.115 120.200 0.048 0.000 2.383 201 E HA 0.354 4.704 4.350 -0.000 0.000 0.264 201 E C 0.406 176.987 176.600 -0.031 0.000 1.050 201 E CA -0.614 55.818 56.400 0.053 0.000 0.896 201 E CB 1.437 31.164 29.700 0.044 0.000 0.982 201 E HN 0.613 nan 8.360 nan 0.000 0.424 202 L N 4.190 125.336 121.223 -0.128 0.000 2.601 202 L HA 0.018 4.358 4.340 -0.000 0.000 0.277 202 L C -0.401 176.331 176.870 -0.230 0.000 1.219 202 L CA 0.931 55.567 54.840 -0.340 0.000 0.915 202 L CB 0.021 41.547 42.059 -0.888 0.000 1.160 202 L HN 0.350 nan 8.230 nan 0.000 0.494 203 I N 5.761 126.209 120.570 -0.203 0.000 2.389 203 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 203 I C -0.707 175.268 176.117 -0.237 0.000 0.999 203 I CA -0.824 60.348 61.300 -0.213 0.000 1.129 203 I CB 1.742 39.606 38.000 -0.225 0.000 1.288 203 I HN 0.209 nan 8.210 nan 0.000 0.444 204 V N 5.893 125.682 119.914 -0.207 0.000 2.364 204 V HA 0.239 4.359 4.120 -0.000 0.000 0.272 204 V C 0.151 176.169 176.094 -0.126 0.000 1.036 204 V CA -0.588 61.638 62.300 -0.123 0.000 0.880 204 V CB 0.526 32.306 31.823 -0.072 0.000 0.991 204 V HN 0.551 nan 8.190 nan 0.000 0.460 205 H N 6.400 125.530 119.070 0.099 0.000 2.580 205 H HA 0.271 4.827 4.556 -0.000 0.000 0.322 205 H C -2.222 173.208 175.328 0.169 0.000 1.082 205 H CA -1.822 54.329 56.048 0.172 0.000 1.383 205 H CB 1.681 31.673 29.762 0.384 0.000 1.450 205 H HN 0.425 nan 8.280 nan 0.000 0.505 206 P HA 0.109 nan 4.420 nan 0.000 0.268 206 P C -0.036 177.395 177.300 0.219 0.000 1.204 206 P CA 0.230 63.428 63.100 0.165 0.000 0.768 206 P CB 1.021 32.779 31.700 0.097 0.000 0.842 207 I N 2.860 123.565 120.570 0.226 0.000 2.389 207 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 207 I C 0.856 177.086 176.117 0.189 0.000 0.999 207 I CA -0.360 61.102 61.300 0.270 0.000 1.129 207 I CB 1.926 40.168 38.000 0.402 0.000 1.288 207 I HN 0.353 nan 8.210 nan 0.000 0.444 208 T N 3.574 118.235 114.554 0.178 0.000 2.940 208 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 208 T C -2.711 172.106 174.700 0.195 0.000 1.033 208 T CA -2.499 59.672 62.100 0.118 0.000 1.033 208 T CB 1.649 70.559 68.868 0.070 0.000 1.079 208 T HN 0.115 nan 8.240 nan 0.000 0.496 209 P HA 0.089 nan 4.420 nan 0.000 0.261 209 P C -0.759 176.604 177.300 0.105 0.000 1.165 209 P CA 0.394 63.570 63.100 0.127 0.000 0.759 209 P CB 0.166 31.887 31.700 0.035 0.000 0.772 210 Q N 3.645 123.491 119.800 0.076 0.000 2.268 210 Q HA 0.304 4.644 4.340 -0.000 0.000 0.266 210 Q C -2.590 173.357 176.000 -0.089 0.000 1.006 210 Q CA -1.937 53.806 55.803 -0.101 0.000 0.824 210 Q CB 2.155 30.695 28.738 -0.329 0.000 1.306 210 Q HN 0.300 nan 8.270 nan 0.000 0.424 211 P HA 0.310 nan 4.420 nan 0.000 0.273 211 P C -0.535 176.740 177.300 -0.041 0.000 1.319 211 P CA 0.100 63.193 63.100 -0.011 0.000 0.885 211 P CB 0.209 31.915 31.700 0.010 0.000 1.015 212 I N 2.545 123.095 120.570 -0.034 0.000 2.436 212 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 212 I C 0.908 176.996 176.117 -0.049 0.000 1.010 212 I CA -0.697 60.563 61.300 -0.066 0.000 1.098 212 I CB 2.270 40.220 38.000 -0.083 0.000 1.266 212 I HN 0.253 nan 8.210 nan 0.000 0.434 213 G N 4.961 113.647 108.800 -0.190 0.000 2.400 213 G HA2 0.550 4.510 3.960 -0.000 0.000 0.301 213 G HA3 0.550 4.510 3.960 -0.000 0.000 0.301 213 G C -0.729 173.942 174.900 -0.382 0.000 1.154 213 G CA -0.304 44.534 45.100 -0.436 0.000 0.852 213 G HN 0.354 nan 8.290 nan 0.000 0.511 214 V N 2.781 122.556 119.914 -0.232 0.000 2.305 214 V HA 0.197 4.317 4.120 -0.000 0.000 0.275 214 V C -0.059 176.017 176.094 -0.031 0.000 1.020 214 V CA -0.612 61.636 62.300 -0.087 0.000 0.811 214 V CB 1.183 33.031 31.823 0.041 0.000 1.031 214 V HN 0.510 nan 8.190 nan 0.000 0.439 215 V N 3.868 123.730 119.914 -0.087 0.000 2.406 215 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 215 V C 0.715 176.864 176.094 0.091 0.000 1.043 215 V CA -0.038 62.292 62.300 0.051 0.000 0.915 215 V CB 1.596 33.423 31.823 0.007 0.000 0.988 215 V HN 0.827 nan 8.190 nan 0.000 0.466 216 T N 6.743 121.406 114.554 0.180 0.000 2.771 216 T HA 0.431 4.781 4.350 -0.000 0.000 0.291 216 T C 0.076 174.912 174.700 0.227 0.000 0.954 216 T CA -0.265 61.950 62.100 0.191 0.000 1.045 216 T CB 0.423 69.414 68.868 0.206 0.000 0.917 216 T HN 0.275 nan 8.240 nan 0.000 0.484 217 I N 5.479 126.055 120.570 0.010 0.000 2.416 217 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 217 I C -0.172 175.892 176.117 -0.088 0.000 1.051 217 I CA -0.535 60.623 61.300 -0.236 0.000 1.375 217 I CB -0.321 37.344 38.000 -0.558 0.000 1.407 217 I HN 0.708 nan 8.210 nan 0.000 0.516 218 Y N 4.611 124.897 120.300 -0.024 0.000 2.592 218 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 218 Y C -3.097 172.891 175.900 0.147 0.000 1.136 218 Y CA -3.128 55.073 58.100 0.167 0.000 1.042 218 Y CB 0.466 38.989 38.460 0.106 0.000 1.325 218 Y HN 0.303 nan 8.280 nan 0.000 0.457 219 P HA 0.261 nan 4.420 nan 0.000 0.263 219 P C 0.782 178.136 177.300 0.090 0.000 1.195 219 P CA 2.176 65.348 63.100 0.119 0.000 0.762 219 P CB 0.728 32.489 31.700 0.103 0.000 0.799 220 G N 3.194 111.977 108.800 -0.028 0.000 2.175 220 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 220 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 220 G C 0.295 175.138 174.900 -0.096 0.000 0.982 220 G CA -0.323 44.767 45.100 -0.016 0.000 0.641 220 G HN 0.626 nan 8.290 nan 0.000 0.527 221 I N 2.863 123.213 120.570 -0.367 0.000 2.752 221 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 221 I C 1.118 177.123 176.117 -0.186 0.000 1.197 221 I CA 0.607 61.630 61.300 -0.462 0.000 1.432 221 I CB 0.539 38.034 38.000 -0.842 0.000 1.359 221 I HN 0.454 nan 8.210 nan 0.000 0.571 222 S N 5.903 121.583 115.700 -0.034 0.000 2.672 222 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 222 S C 1.021 175.724 174.600 0.171 0.000 1.207 222 S CA -0.301 57.927 58.200 0.048 0.000 1.002 222 S CB 1.744 64.973 63.200 0.049 0.000 0.998 222 S HN 0.788 nan 8.310 nan 0.000 0.542 223 A N 0.667 123.602 122.820 0.193 0.000 2.024 223 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 223 A C 1.599 179.244 177.584 0.102 0.000 1.164 223 A CA 1.652 53.805 52.037 0.193 0.000 0.643 223 A CB -1.029 18.051 19.000 0.134 0.000 0.806 223 A HN 0.852 nan 8.150 nan 0.000 0.451 224 D N -0.136 120.311 120.400 0.078 0.000 2.182 224 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 224 D C 2.017 178.341 176.300 0.039 0.000 0.986 224 D CA 1.368 55.393 54.000 0.043 0.000 0.847 224 D CB -0.398 40.420 40.800 0.030 0.000 0.942 224 D HN 0.274 nan 8.370 nan 0.000 0.467 225 V N 0.654 120.618 119.914 0.083 0.000 2.255 225 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 225 V C 2.690 178.897 176.094 0.189 0.000 1.051 225 V CA 1.232 63.599 62.300 0.111 0.000 1.018 225 V CB -0.623 31.324 31.823 0.205 0.000 0.641 225 V HN 0.069 nan 8.190 nan 0.000 0.445 226 V N -0.227 119.783 119.914 0.160 0.000 2.407 226 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 226 V C 2.539 178.681 176.094 0.080 0.000 1.055 226 V CA 2.271 64.632 62.300 0.102 0.000 1.049 226 V CB -0.842 30.898 31.823 -0.137 0.000 0.662 226 V HN 0.450 nan 8.190 nan 0.000 0.455 227 R N 0.119 120.642 120.500 0.038 0.000 2.092 227 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 227 R C 2.197 178.504 176.300 0.012 0.000 1.119 227 R CA 1.914 58.026 56.100 0.019 0.000 0.970 227 R CB -0.203 30.101 30.300 0.008 0.000 0.864 227 R HN 0.559 nan 8.270 nan 0.000 0.440 228 N N -0.476 118.212 118.700 -0.020 0.000 2.142 228 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 228 N C 1.322 176.764 175.510 -0.113 0.000 1.023 228 N CA 1.388 54.377 53.050 -0.102 0.000 0.852 228 N CB -0.155 38.216 38.487 -0.193 0.000 0.998 228 N HN 0.132 nan 8.380 nan 0.000 0.424 229 F N 0.387 120.332 119.950 -0.007 0.000 2.171 229 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 229 F C 1.872 177.659 175.800 -0.021 0.000 1.090 229 F CA 0.454 58.447 58.000 -0.012 0.000 1.293 229 F CB -0.047 38.944 39.000 -0.015 0.000 1.013 229 F HN 0.082 nan 8.300 nan 0.000 0.486 230 L N 0.280 121.593 121.223 0.150 0.000 2.353 230 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 230 L C 2.828 179.722 176.870 0.040 0.000 1.133 230 L CA 1.526 56.408 54.840 0.070 0.000 0.798 230 L CB -1.334 40.745 42.059 0.034 0.000 0.922 230 L HN 0.198 nan 8.230 nan 0.000 0.445 231 R N -0.016 120.503 120.500 0.031 0.000 2.073 231 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 231 R C 1.936 178.245 176.300 0.015 0.000 1.134 231 R CA 2.476 58.583 56.100 0.011 0.000 0.952 231 R CB -0.819 29.478 30.300 -0.006 0.000 0.850 231 R HN 0.552 nan 8.270 nan 0.000 0.433 232 Q N -2.211 117.606 119.800 0.028 0.000 2.237 232 Q HA 0.157 4.497 4.340 -0.000 0.000 0.164 232 Q C -1.611 174.415 176.000 0.044 0.000 0.658 232 Q CA 0.253 56.072 55.803 0.026 0.000 0.895 232 Q CB -0.494 28.252 28.738 0.014 0.000 1.175 232 Q HN 0.557 nan 8.270 nan 0.000 0.355 233 P HA 0.436 nan 4.420 nan 0.000 0.232 233 P C -0.980 176.392 177.300 0.120 0.000 1.738 233 P CA 0.536 63.689 63.100 0.088 0.000 0.948 233 P CB -0.176 31.587 31.700 0.105 0.000 1.943 234 V N 1.934 121.886 119.914 0.064 0.000 2.671 234 V HA 0.152 4.272 4.120 -0.000 0.000 0.292 234 V C 0.766 176.850 176.094 -0.016 0.000 1.115 234 V CA -0.346 61.968 62.300 0.022 0.000 0.918 234 V CB 2.090 33.938 31.823 0.041 0.000 1.036 234 V HN 0.042 nan 8.190 nan 0.000 0.445 235 K N 2.428 122.801 120.400 -0.045 0.000 2.354 235 K HA 0.673 4.993 4.320 -0.000 0.000 0.194 235 K C 0.411 176.964 176.600 -0.078 0.000 1.045 235 K CA 0.776 57.028 56.287 -0.059 0.000 1.026 235 K CB 1.377 33.836 32.500 -0.069 0.000 0.866 235 K HN 0.753 nan 8.250 nan 0.000 0.530 236 A N 0.901 123.664 122.820 -0.094 0.000 2.606 236 A HA 0.667 4.986 4.320 -0.000 0.000 0.293 236 A C -1.977 175.522 177.584 -0.141 0.000 1.082 236 A CA -0.642 51.329 52.037 -0.109 0.000 0.685 236 A CB 1.387 20.318 19.000 -0.115 0.000 1.284 236 A HN 0.111 nan 8.150 nan 0.000 0.408 237 L N 1.811 122.942 121.223 -0.154 0.000 2.438 237 L HA 0.621 4.960 4.340 -0.000 0.000 0.270 237 L C -1.531 175.239 176.870 -0.166 0.000 0.972 237 L CA -0.571 54.136 54.840 -0.222 0.000 0.831 237 L CB 1.480 43.399 42.059 -0.234 0.000 1.273 237 L HN 0.706 nan 8.230 nan 0.000 0.405 238 I N 5.438 125.911 120.570 -0.162 0.000 2.336 238 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 238 I C -0.546 175.515 176.117 -0.094 0.000 0.991 238 I CA -0.479 60.763 61.300 -0.096 0.000 1.227 238 I CB 1.433 39.404 38.000 -0.049 0.000 1.366 238 I HN 0.399 nan 8.210 nan 0.000 0.466 239 L N 7.166 128.351 121.223 -0.064 0.000 2.265 239 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 239 L C 0.218 177.071 176.870 -0.029 0.000 1.033 239 L CA -0.597 54.218 54.840 -0.040 0.000 0.814 239 L CB 0.713 42.756 42.059 -0.027 0.000 1.203 239 L HN 0.513 nan 8.230 nan 0.000 0.423 240 R N 2.387 122.875 120.500 -0.020 0.000 2.891 240 R HA 0.254 4.594 4.340 -0.000 0.000 0.248 240 R C -0.152 176.105 176.300 -0.072 0.000 1.439 240 R CA -0.244 55.845 56.100 -0.019 0.000 1.288 240 R CB 0.396 30.703 30.300 0.013 0.000 1.212 240 R HN 0.571 nan 8.270 nan 0.000 0.605 241 S N 1.201 116.846 115.700 -0.091 0.000 2.655 241 S HA 0.228 4.698 4.470 -0.000 0.000 0.265 241 S C 0.008 174.527 174.600 -0.135 0.000 1.240 241 S CA -0.537 57.547 58.200 -0.194 0.000 0.986 241 S CB 0.431 63.574 63.200 -0.096 0.000 0.985 241 S HN 0.329 nan 8.310 nan 0.000 0.562 242 Y N 0.973 121.288 120.300 0.025 0.000 2.336 242 Y HA 0.427 4.976 4.550 -0.000 0.000 0.331 242 Y C 1.657 177.566 175.900 0.015 0.000 1.211 242 Y CA 0.382 58.493 58.100 0.018 0.000 1.346 242 Y CB -0.132 38.333 38.460 0.009 0.000 1.271 242 Y HN 0.989 nan 8.280 nan 0.000 0.538 243 G N 0.883 109.795 108.800 0.187 0.000 2.672 243 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.324 243 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.324 243 G C 0.625 175.570 174.900 0.075 0.000 1.286 243 G CA 0.767 45.930 45.100 0.104 0.000 1.004 243 G HN 1.272 nan 8.290 nan 0.000 0.548 244 V N -1.098 118.854 119.914 0.062 0.000 3.478 244 V HA 0.566 4.686 4.120 -0.000 0.000 0.323 244 V C 1.478 177.599 176.094 0.045 0.000 1.241 244 V CA 0.910 63.237 62.300 0.045 0.000 1.274 244 V CB -0.544 31.300 31.823 0.035 0.000 1.115 244 V HN 2.787 nan 8.190 nan 0.000 0.424 245 G N 0.464 109.297 108.800 0.055 0.000 2.309 245 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.183 245 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.183 245 G C -0.402 174.529 174.900 0.052 0.000 1.063 245 G CA -0.187 44.936 45.100 0.040 0.000 0.768 245 G HN 0.573 nan 8.290 nan 0.000 0.490 246 N N 0.220 118.972 118.700 0.087 0.000 2.456 246 N HA 0.837 5.577 4.740 -0.000 0.000 0.296 246 N C 0.209 175.772 175.510 0.087 0.000 1.102 246 N CA 0.531 53.648 53.050 0.112 0.000 0.924 246 N CB 2.058 40.640 38.487 0.159 0.000 1.186 246 N HN 0.947 nan 8.380 nan 0.000 0.492 247 A N 1.235 124.097 122.820 0.071 0.000 2.569 247 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 247 A C -2.729 174.846 177.584 -0.014 0.000 1.136 247 A CA -1.250 50.770 52.037 -0.029 0.000 0.710 247 A CB 0.595 19.606 19.000 0.019 0.000 1.303 247 A HN 0.393 nan 8.150 nan 0.000 0.413 248 P HA 0.159 nan 4.420 nan 0.000 0.266 248 P C -0.053 177.196 177.300 -0.085 0.000 1.195 248 P CA 0.047 63.048 63.100 -0.165 0.000 0.768 248 P CB 0.498 31.983 31.700 -0.358 0.000 0.838 249 Q N 0.964 120.754 119.800 -0.017 0.000 2.444 249 Q HA -0.003 4.337 4.340 -0.000 0.000 0.206 249 Q C 0.347 176.375 176.000 0.047 0.000 0.948 249 Q CA 0.103 55.926 55.803 0.033 0.000 0.946 249 Q CB -0.504 28.248 28.738 0.024 0.000 1.027 249 Q HN 0.512 nan 8.270 nan 0.000 0.513 250 N N 1.875 120.589 118.700 0.023 0.000 2.030 250 N HA -0.167 4.573 4.740 -0.000 0.000 0.292 250 N C 0.608 176.186 175.510 0.114 0.000 1.315 250 N CA 0.508 53.590 53.050 0.052 0.000 0.810 250 N CB 0.636 39.134 38.487 0.019 0.000 1.048 250 N HN 0.059 nan 8.380 nan 0.000 0.492 251 K N 3.534 123.978 120.400 0.073 0.000 2.103 251 K HA -0.144 4.175 4.320 -0.000 0.000 0.207 251 K C 1.851 178.496 176.600 0.074 0.000 1.048 251 K CA 1.809 58.134 56.287 0.064 0.000 0.930 251 K CB -0.104 32.418 32.500 0.036 0.000 0.716 251 K HN 0.689 nan 8.250 nan 0.000 0.444 252 A N 0.165 123.036 122.820 0.085 0.000 1.930 252 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 252 A C 1.990 179.638 177.584 0.107 0.000 1.175 252 A CA 1.026 53.111 52.037 0.079 0.000 0.627 252 A CB -0.605 18.440 19.000 0.075 0.000 0.815 252 A HN 0.340 nan 8.150 nan 0.000 0.443 253 F N 0.605 120.551 119.950 -0.006 0.000 2.075 253 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 253 F C 1.908 177.704 175.800 -0.006 0.000 1.113 253 F CA 1.746 59.740 58.000 -0.009 0.000 1.218 253 F CB -0.260 38.729 39.000 -0.018 0.000 0.984 253 F HN 0.123 nan 8.300 nan 0.000 0.472 254 L N -0.411 120.882 121.223 0.116 0.000 2.201 254 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 254 L C 2.369 179.221 176.870 -0.031 0.000 1.105 254 L CA 1.035 55.890 54.840 0.024 0.000 0.775 254 L CB -0.691 41.421 42.059 0.088 0.000 0.913 254 L HN 0.233 nan 8.230 nan 0.000 0.440 255 Q N -0.121 119.670 119.800 -0.015 0.000 2.016 255 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 255 Q C 2.222 178.189 176.000 -0.056 0.000 0.978 255 Q CA 1.321 57.111 55.803 -0.022 0.000 0.833 255 Q CB 0.155 28.892 28.738 -0.002 0.000 0.895 255 Q HN 0.284 nan 8.270 nan 0.000 0.427 256 E N 0.007 120.154 120.200 -0.088 0.000 2.153 256 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 256 E C 1.971 178.482 176.600 -0.148 0.000 0.988 256 E CA 0.784 57.119 56.400 -0.109 0.000 0.811 256 E CB -0.010 29.617 29.700 -0.121 0.000 0.746 256 E HN 0.416 nan 8.360 nan 0.000 0.466 257 L N 0.324 121.419 121.223 -0.213 0.000 2.072 257 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 257 L C 2.800 179.604 176.870 -0.109 0.000 1.079 257 L CA 0.952 55.673 54.840 -0.198 0.000 0.752 257 L CB -0.384 41.525 42.059 -0.251 0.000 0.906 257 L HN 0.104 nan 8.230 nan 0.000 0.436 258 Q N 0.403 120.156 119.800 -0.079 0.000 2.084 258 Q HA -0.283 4.057 4.340 -0.000 0.000 0.202 258 Q C 2.132 178.107 176.000 -0.041 0.000 0.978 258 Q CA 1.917 57.694 55.803 -0.043 0.000 0.844 258 Q CB 0.035 28.759 28.738 -0.022 0.000 0.898 258 Q HN 0.468 nan 8.270 nan 0.000 0.426 259 E N -0.365 119.808 120.200 -0.046 0.000 2.058 259 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 259 E C 1.809 178.385 176.600 -0.040 0.000 0.997 259 E CA 1.138 57.515 56.400 -0.037 0.000 0.801 259 E CB -0.186 29.493 29.700 -0.035 0.000 0.746 259 E HN 0.452 nan 8.360 nan 0.000 0.450 260 A N 0.534 123.321 122.820 -0.055 0.000 1.865 260 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 260 A C 2.429 179.983 177.584 -0.049 0.000 1.191 260 A CA 2.077 54.082 52.037 -0.053 0.000 0.623 260 A CB -0.862 18.094 19.000 -0.073 0.000 0.826 260 A HN 0.311 nan 8.150 nan 0.000 0.444 261 S N -0.078 115.590 115.700 -0.053 0.000 2.399 261 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 261 S C 1.607 176.185 174.600 -0.036 0.000 1.022 261 S CA 1.323 59.495 58.200 -0.047 0.000 0.983 261 S CB -0.469 62.703 63.200 -0.046 0.000 0.803 261 S HN 0.586 nan 8.310 nan 0.000 0.480 262 D N 1.415 121.796 120.400 -0.032 0.000 2.104 262 D HA -0.074 4.566 4.640 -0.000 0.000 0.194 262 D C 1.779 178.064 176.300 -0.024 0.000 0.994 262 D CA 0.987 54.972 54.000 -0.025 0.000 0.830 262 D CB -0.226 40.562 40.800 -0.021 0.000 0.959 262 D HN 0.359 nan 8.370 nan 0.000 0.452 263 R N -0.318 120.166 120.500 -0.026 0.000 2.339 263 R HA 0.173 4.513 4.340 -0.000 0.000 0.199 263 R C 1.242 177.526 176.300 -0.027 0.000 1.018 263 R CA 0.588 56.674 56.100 -0.023 0.000 1.036 263 R CB 0.105 30.392 30.300 -0.021 0.000 0.899 263 R HN 0.190 nan 8.270 nan 0.000 0.473 264 G N 1.195 109.976 108.800 -0.031 0.000 2.141 264 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 264 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 264 G C 0.180 175.054 174.900 -0.043 0.000 0.982 264 G CA -0.432 44.647 45.100 -0.035 0.000 0.662 264 G HN 0.249 nan 8.290 nan 0.000 0.527 265 I N 1.236 121.779 120.570 -0.045 0.000 2.556 265 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 265 I C 0.955 177.034 176.117 -0.063 0.000 1.114 265 I CA -0.446 60.822 61.300 -0.054 0.000 1.418 265 I CB 1.334 39.302 38.000 -0.053 0.000 1.394 265 I HN -0.100 nan 8.210 nan 0.000 0.552 266 V N 8.092 127.964 119.914 -0.070 0.000 2.405 266 V HA 0.108 4.228 4.120 -0.000 0.000 0.264 266 V C 0.185 176.230 176.094 -0.081 0.000 1.048 266 V CA -0.347 61.910 62.300 -0.072 0.000 0.966 266 V CB 0.923 32.701 31.823 -0.075 0.000 1.015 266 V HN 0.369 nan 8.190 nan 0.000 0.477 267 V N 6.536 126.404 119.914 -0.076 0.000 2.347 267 V HA 0.419 4.539 4.120 -0.000 0.000 0.280 267 V C -0.053 175.999 176.094 -0.069 0.000 1.021 267 V CA -0.481 61.768 62.300 -0.084 0.000 0.847 267 V CB 1.702 33.471 31.823 -0.090 0.000 0.990 267 V HN 0.582 nan 8.190 nan 0.000 0.444 268 V N 4.220 124.093 119.914 -0.068 0.000 2.448 268 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 268 V C -0.099 175.970 176.094 -0.042 0.000 1.025 268 V CA -0.754 61.516 62.300 -0.051 0.000 0.859 268 V CB 1.882 33.675 31.823 -0.049 0.000 0.988 268 V HN 0.860 nan 8.190 nan 0.000 0.431 269 N N 4.941 123.624 118.700 -0.029 0.000 2.422 269 N HA 0.601 5.341 4.740 -0.000 0.000 0.266 269 N C -0.982 174.520 175.510 -0.013 0.000 1.007 269 N CA -0.141 52.898 53.050 -0.019 0.000 0.941 269 N CB 0.699 39.181 38.487 -0.008 0.000 1.115 269 N HN 0.642 nan 8.380 nan 0.000 0.492 270 L N 0.504 121.719 121.223 -0.013 0.000 2.279 270 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 270 L C 0.619 177.487 176.870 -0.003 0.000 1.019 270 L CA -1.138 53.698 54.840 -0.007 0.000 0.823 270 L CB 1.750 43.804 42.059 -0.008 0.000 1.358 270 L HN 0.344 nan 8.230 nan 0.000 0.432 271 T N -0.467 114.090 114.554 0.005 0.000 2.856 271 T HA 0.110 4.460 4.350 -0.000 0.000 0.292 271 T C 0.775 175.483 174.700 0.013 0.000 0.980 271 T CA -0.376 61.733 62.100 0.015 0.000 1.091 271 T CB 1.038 69.920 68.868 0.024 0.000 0.936 271 T HN 0.745 nan 8.240 nan 0.000 0.503 272 Q N 2.396 122.211 119.800 0.025 0.000 2.436 272 Q HA 0.057 4.396 4.340 -0.000 0.000 0.209 272 Q C 0.482 176.502 176.000 0.034 0.000 0.965 272 Q CA 0.294 56.117 55.803 0.033 0.000 0.910 272 Q CB -0.344 28.426 28.738 0.052 0.000 0.980 272 Q HN 0.553 nan 8.270 nan 0.000 0.491 273 C N 1.420 120.741 119.300 0.036 0.000 2.652 273 C HA 0.103 4.563 4.460 -0.000 0.000 0.412 273 C C 1.791 176.781 174.990 0.001 0.000 1.294 273 C CA -0.743 58.290 59.018 0.026 0.000 2.127 273 C CB 0.413 28.171 27.740 0.031 0.000 2.691 273 C HN 0.621 nan 8.230 nan 0.000 0.615 274 M N 3.060 122.654 119.600 -0.010 0.000 2.088 274 M HA -0.113 4.367 4.480 -0.000 0.000 0.256 274 M C 1.118 177.400 176.300 -0.030 0.000 1.071 274 M CA 2.014 57.294 55.300 -0.033 0.000 1.097 274 M CB -0.515 32.062 32.600 -0.038 0.000 1.315 274 M HN 0.925 nan 8.290 nan 0.000 0.406 275 S N -1.495 114.197 115.700 -0.014 0.000 2.632 275 S HA 0.843 5.313 4.470 -0.000 0.000 0.289 275 S C -0.036 174.564 174.600 0.001 0.000 1.115 275 S CA -0.283 57.911 58.200 -0.010 0.000 0.889 275 S CB 1.582 64.777 63.200 -0.007 0.000 1.116 275 S HN 1.158 nan 8.310 nan 0.000 0.486 276 G N 0.390 109.191 108.800 0.002 0.000 2.371 276 G HA2 0.238 4.198 3.960 -0.000 0.000 0.663 276 G HA3 0.238 4.198 3.960 -0.000 0.000 0.663 276 G C -1.619 173.286 174.900 0.008 0.000 1.311 276 G CA -0.647 44.457 45.100 0.008 0.000 0.985 276 G HN 0.855 nan 8.290 nan 0.000 0.566 277 K N -0.333 120.074 120.400 0.011 0.000 2.443 277 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 277 K C -0.055 176.554 176.600 0.015 0.000 0.933 277 K CA -0.797 55.496 56.287 0.011 0.000 0.792 277 K CB 2.195 34.701 32.500 0.010 0.000 1.185 277 K HN 0.577 nan 8.250 nan 0.000 0.425 278 V N 3.600 123.522 119.914 0.013 0.000 2.655 278 V HA 0.028 4.148 4.120 -0.000 0.000 0.300 278 V C -0.050 176.053 176.094 0.015 0.000 1.044 278 V CA 0.047 62.356 62.300 0.016 0.000 1.095 278 V CB 0.735 32.564 31.823 0.011 0.000 0.952 278 V HN 0.723 nan 8.190 nan 0.000 0.485 279 N N 5.636 124.347 118.700 0.019 0.000 2.531 279 N HA 0.389 5.129 4.740 -0.000 0.000 0.268 279 N C -0.452 175.071 175.510 0.022 0.000 1.023 279 N CA -0.525 52.535 53.050 0.018 0.000 0.896 279 N CB 0.825 39.323 38.487 0.019 0.000 1.233 279 N HN 0.468 nan 8.380 nan 0.000 0.512 289 L N 0.591 121.890 121.223 0.126 0.000 2.046 289 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 289 L C 2.953 179.860 176.870 0.062 0.000 1.077 289 L CA 1.991 56.882 54.840 0.084 0.000 0.747 289 L CB -0.593 41.506 42.059 0.066 0.000 0.896 289 L HN 0.950 nan 8.230 nan 0.000 0.432 290 A N -0.222 122.632 122.820 0.057 0.000 1.940 290 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 290 A C 1.965 179.492 177.584 -0.094 0.000 1.176 290 A CA 1.919 53.930 52.037 -0.044 0.000 0.631 290 A CB -0.871 18.064 19.000 -0.109 0.000 0.814 290 A HN 0.486 nan 8.150 nan 0.000 0.446 291 H N -0.677 118.393 119.070 -0.000 0.000 2.495 291 H HA 0.251 4.807 4.556 -0.000 0.000 0.287 291 H C 2.008 177.331 175.328 -0.008 0.000 1.033 291 H CA 0.953 57.000 56.048 -0.003 0.000 1.307 291 H CB -0.067 29.696 29.762 0.002 0.000 1.401 291 H HN 0.511 nan 8.280 nan 0.000 0.555 292 A N -0.036 122.842 122.820 0.097 0.000 2.259 292 A HA 0.370 4.690 4.320 -0.000 0.000 0.208 292 A C 1.957 179.538 177.584 -0.005 0.000 1.201 292 A CA 0.738 52.796 52.037 0.034 0.000 0.824 292 A CB -0.584 18.426 19.000 0.017 0.000 0.838 292 A HN 0.527 nan 8.150 nan 0.000 0.485 293 G N -1.554 107.238 108.800 -0.013 0.000 2.176 293 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 293 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 293 G C 0.251 175.127 174.900 -0.040 0.000 0.979 293 G CA 0.076 45.157 45.100 -0.032 0.000 0.641 293 G HN 0.783 nan 8.290 nan 0.000 0.530 294 V N 2.802 122.696 119.914 -0.035 0.000 2.585 294 V HA 0.299 4.419 4.120 -0.000 0.000 0.296 294 V C 1.033 177.106 176.094 -0.035 0.000 1.035 294 V CA -0.159 62.119 62.300 -0.037 0.000 1.084 294 V CB 1.034 32.843 31.823 -0.024 0.000 0.953 294 V HN 0.271 nan 8.190 nan 0.000 0.483 295 I N 3.949 124.497 120.570 -0.037 0.000 2.353 295 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 295 I C 0.955 177.056 176.117 -0.026 0.000 0.992 295 I CA -0.001 61.279 61.300 -0.034 0.000 1.268 295 I CB 1.027 39.005 38.000 -0.037 0.000 1.387 295 I HN 0.697 nan 8.210 nan 0.000 0.478 296 G N 3.506 112.294 108.800 -0.019 0.000 2.378 296 G HA2 0.355 4.315 3.960 -0.000 0.000 0.255 296 G HA3 0.355 4.315 3.960 -0.000 0.000 0.255 296 G C 0.764 175.658 174.900 -0.010 0.000 1.270 296 G CA -0.371 44.722 45.100 -0.011 0.000 0.876 296 G HN 0.909 nan 8.290 nan 0.000 0.521 297 G N 0.927 109.722 108.800 -0.008 0.000 3.233 297 G HA2 0.514 4.474 3.960 -0.000 0.000 0.227 297 G HA3 0.514 4.474 3.960 -0.000 0.000 0.227 297 G C 1.191 176.093 174.900 0.003 0.000 1.175 297 G CA 1.015 46.113 45.100 -0.005 0.000 0.781 297 G HN 1.684 nan 8.290 nan 0.000 0.542 298 A N 1.648 124.470 122.820 0.004 0.000 5.395 298 A HA -0.299 4.021 4.320 -0.000 0.000 0.324 298 A C 1.462 179.050 177.584 0.007 0.000 1.813 298 A CA 1.830 53.872 52.037 0.007 0.000 0.714 298 A CB -1.296 17.711 19.000 0.010 0.000 1.374 298 A HN 0.775 nan 8.150 nan 0.000 0.390 299 D N -0.243 120.161 120.400 0.007 0.000 2.427 299 D HA 0.404 5.044 4.640 -0.000 0.000 0.224 299 D C 0.491 176.790 176.300 -0.001 0.000 1.157 299 D CA 0.073 54.075 54.000 0.003 0.000 0.828 299 D CB -0.555 40.247 40.800 0.002 0.000 0.974 299 D HN 0.583 nan 8.370 nan 0.000 0.498 300 M N 1.318 120.921 119.600 0.004 0.000 2.245 300 M HA 0.104 4.584 4.480 -0.000 0.000 0.344 300 M C 0.781 177.073 176.300 -0.013 0.000 1.170 300 M CA 0.049 55.352 55.300 0.004 0.000 1.135 300 M CB 0.976 33.588 32.600 0.020 0.000 1.574 300 M HN 0.026 nan 8.290 nan 0.000 0.452 301 T N -0.465 114.071 114.554 -0.030 0.000 2.813 301 T HA 0.157 4.507 4.350 -0.000 0.000 0.297 301 T C 1.188 175.859 174.700 -0.048 0.000 1.036 301 T CA -1.072 60.993 62.100 -0.058 0.000 1.044 301 T CB 0.752 69.557 68.868 -0.105 0.000 0.993 301 T HN 0.451 nan 8.240 nan 0.000 0.535 302 V N 1.724 121.606 119.914 -0.054 0.000 2.392 302 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 302 V C 2.703 178.776 176.094 -0.034 0.000 1.059 302 V CA 2.168 64.457 62.300 -0.017 0.000 1.051 302 V CB -1.109 30.726 31.823 0.020 0.000 0.658 302 V HN 0.894 nan 8.190 nan 0.000 0.455 303 E N 0.447 120.524 120.200 -0.204 0.000 2.047 303 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 303 E C 2.296 178.838 176.600 -0.096 0.000 0.987 303 E CA 1.474 57.667 56.400 -0.345 0.000 0.799 303 E CB -0.575 28.740 29.700 -0.642 0.000 0.752 303 E HN 0.587 nan 8.360 nan 0.000 0.449 304 A N 0.347 123.141 122.820 -0.044 0.000 1.877 304 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 304 A C 2.383 180.014 177.584 0.079 0.000 1.186 304 A CA 2.057 54.157 52.037 0.104 0.000 0.620 304 A CB -1.060 18.006 19.000 0.111 0.000 0.822 304 A HN 0.258 nan 8.150 nan 0.000 0.443 305 T N 0.160 114.729 114.554 0.025 0.000 2.746 305 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 305 T C 1.849 176.557 174.700 0.014 0.000 1.039 305 T CA 1.515 63.611 62.100 -0.007 0.000 1.142 305 T CB -0.416 68.451 68.868 -0.001 0.000 0.866 305 T HN 0.299 nan 8.240 nan 0.000 0.444 306 L N 1.696 122.974 121.223 0.093 0.000 1.989 306 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 306 L C 2.755 179.796 176.870 0.286 0.000 1.071 306 L CA 2.397 57.367 54.840 0.217 0.000 0.749 306 L CB -1.192 41.073 42.059 0.344 0.000 0.890 306 L HN 0.458 nan 8.230 nan 0.000 0.431 307 T N -3.539 111.108 114.554 0.155 0.000 2.857 307 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 307 T C 1.996 176.655 174.700 -0.067 0.000 1.048 307 T CA 1.282 63.432 62.100 0.084 0.000 1.139 307 T CB -0.426 68.375 68.868 -0.112 0.000 0.874 307 T HN 0.321 nan 8.240 nan 0.000 0.455 308 K N 0.729 120.867 120.400 -0.435 0.000 2.057 308 K HA 0.041 4.361 4.320 -0.000 0.000 0.207 308 K C 2.299 178.739 176.600 -0.266 0.000 1.049 308 K CA 1.059 56.833 56.287 -0.856 0.000 0.931 308 K CB -0.374 31.652 32.500 -0.791 0.000 0.714 308 K HN 0.362 nan 8.250 nan 0.000 0.440 309 L N -0.308 120.841 121.223 -0.123 0.000 2.017 309 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 309 L C 2.284 179.126 176.870 -0.046 0.000 1.073 309 L CA 1.573 56.362 54.840 -0.084 0.000 0.745 309 L CB -0.528 41.480 42.059 -0.086 0.000 0.894 309 L HN 0.303 nan 8.230 nan 0.000 0.432 310 H N -1.849 117.255 119.070 0.058 0.000 2.353 310 H HA -0.281 4.275 4.556 -0.000 0.000 0.298 310 H C 1.953 177.351 175.328 0.117 0.000 1.103 310 H CA 2.568 58.697 56.048 0.135 0.000 1.293 310 H CB -0.268 29.687 29.762 0.322 0.000 1.372 310 H HN 0.353 nan 8.280 nan 0.000 0.501 311 Y N 0.701 121.054 120.300 0.088 0.000 2.089 311 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 311 Y C 2.128 178.007 175.900 -0.034 0.000 1.139 311 Y CA 1.589 59.701 58.100 0.020 0.000 1.123 311 Y CB -0.403 38.016 38.460 -0.069 0.000 0.980 311 Y HN 0.068 nan 8.280 nan 0.000 0.493 312 L N -0.041 120.987 121.223 -0.325 0.000 2.056 312 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 312 L C 2.482 179.198 176.870 -0.257 0.000 1.078 312 L CA 1.205 55.800 54.840 -0.408 0.000 0.749 312 L CB -0.635 41.289 42.059 -0.224 0.000 0.901 312 L HN 0.346 nan 8.230 nan 0.000 0.433 313 L N -0.896 120.232 121.223 -0.160 0.000 2.191 313 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 313 L C 2.304 179.117 176.870 -0.094 0.000 1.103 313 L CA 0.907 55.677 54.840 -0.118 0.000 0.769 313 L CB -0.402 41.590 42.059 -0.113 0.000 0.908 313 L HN 0.183 nan 8.230 nan 0.000 0.438 314 S N -1.506 114.144 115.700 -0.083 0.000 2.593 314 S HA 0.049 4.519 4.470 -0.000 0.000 0.217 314 S C 0.723 175.276 174.600 -0.078 0.000 0.966 314 S CA 0.096 58.273 58.200 -0.039 0.000 0.914 314 S CB 0.025 63.251 63.200 0.043 0.000 0.776 314 S HN 0.285 nan 8.310 nan 0.000 0.523 315 Q N 1.090 120.787 119.800 -0.172 0.000 2.169 315 Q HA 0.396 4.736 4.340 -0.000 0.000 0.234 315 Q C -0.257 175.678 176.000 -0.108 0.000 0.980 315 Q CA -0.514 55.185 55.803 -0.172 0.000 0.941 315 Q CB 0.245 28.772 28.738 -0.351 0.000 1.199 315 Q HN -0.034 nan 8.270 nan 0.000 0.496 316 E N 0.880 121.036 120.200 -0.074 0.000 1.972 316 E HA 0.296 4.646 4.350 -0.000 0.000 0.292 316 E C -0.988 175.578 176.600 -0.057 0.000 1.193 316 E CA 0.152 56.523 56.400 -0.048 0.000 1.228 316 E CB -0.689 28.999 29.700 -0.021 0.000 1.167 316 E HN 0.248 nan 8.360 nan 0.000 0.479 317 L N 1.156 122.336 121.223 -0.072 0.000 2.434 317 L HA 0.441 4.781 4.340 -0.000 0.000 0.260 317 L C -0.298 176.536 176.870 -0.060 0.000 0.983 317 L CA -1.483 53.315 54.840 -0.069 0.000 0.820 317 L CB 2.001 44.003 42.059 -0.096 0.000 1.361 317 L HN 0.131 nan 8.230 nan 0.000 0.410 318 D N -0.919 119.452 120.400 -0.048 0.000 2.387 318 D HA 0.174 4.814 4.640 -0.000 0.000 0.251 318 D C 0.804 177.075 176.300 -0.048 0.000 1.141 318 D CA -0.457 53.517 54.000 -0.043 0.000 0.987 318 D CB 0.717 41.497 40.800 -0.033 0.000 1.116 318 D HN 0.507 nan 8.370 nan 0.000 0.491 319 T N -0.656 113.871 114.554 -0.044 0.000 2.759 319 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 319 T C 1.447 176.121 174.700 -0.044 0.000 1.042 319 T CA 1.769 63.841 62.100 -0.047 0.000 1.140 319 T CB -0.289 68.553 68.868 -0.043 0.000 0.864 319 T HN 0.649 nan 8.240 nan 0.000 0.455 320 E N 0.300 120.477 120.200 -0.038 0.000 2.072 320 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 320 E C 2.133 178.712 176.600 -0.034 0.000 0.985 320 E CA 1.267 57.647 56.400 -0.034 0.000 0.801 320 E CB -0.031 29.653 29.700 -0.028 0.000 0.750 320 E HN 0.380 nan 8.360 nan 0.000 0.452 321 T N 1.065 115.597 114.554 -0.037 0.000 2.777 321 T HA -0.081 4.268 4.350 -0.000 0.000 0.266 321 T C 1.875 176.548 174.700 -0.045 0.000 1.040 321 T CA 1.110 63.188 62.100 -0.037 0.000 1.141 321 T CB -0.126 68.719 68.868 -0.038 0.000 0.868 321 T HN 0.173 nan 8.240 nan 0.000 0.444 322 I N 0.669 121.204 120.570 -0.058 0.000 2.179 322 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 322 I C 2.799 178.882 176.117 -0.056 0.000 1.088 322 I CA 1.354 62.612 61.300 -0.069 0.000 1.357 322 I CB -0.333 37.617 38.000 -0.083 0.000 1.051 322 I HN 0.116 nan 8.210 nan 0.000 0.409 323 R N 0.667 121.138 120.500 -0.050 0.000 2.091 323 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 323 R C 2.382 178.661 176.300 -0.034 0.000 1.136 323 R CA 1.548 57.621 56.100 -0.044 0.000 0.959 323 R CB -0.288 29.987 30.300 -0.042 0.000 0.856 323 R HN 0.297 nan 8.270 nan 0.000 0.437 324 K N 0.286 120.668 120.400 -0.029 0.000 2.057 324 K HA -0.072 4.247 4.320 -0.000 0.000 0.206 324 K C 1.999 178.592 176.600 -0.012 0.000 1.050 324 K CA 1.245 57.520 56.287 -0.020 0.000 0.935 324 K CB -0.029 32.461 32.500 -0.017 0.000 0.715 324 K HN 0.159 nan 8.250 nan 0.000 0.439 325 A N 1.032 123.843 122.820 -0.014 0.000 1.969 325 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 325 A C 2.025 179.610 177.584 0.002 0.000 1.169 325 A CA 1.148 53.185 52.037 0.000 0.000 0.635 325 A CB -0.347 18.649 19.000 -0.006 0.000 0.810 325 A HN 0.266 nan 8.150 nan 0.000 0.445 326 M N 0.784 120.371 119.600 -0.020 0.000 2.202 326 M HA -0.114 4.365 4.480 -0.000 0.000 0.262 326 M C 2.085 178.382 176.300 -0.006 0.000 1.063 326 M CA 1.957 57.242 55.300 -0.026 0.000 1.097 326 M CB -1.317 31.258 32.600 -0.042 0.000 1.382 326 M HN 0.626 nan 8.290 nan 0.000 0.413 327 S N -1.665 114.034 115.700 -0.002 0.000 2.556 327 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 327 S C 0.609 175.218 174.600 0.016 0.000 0.970 327 S CA -0.404 57.798 58.200 0.004 0.000 0.912 327 S CB 0.063 63.260 63.200 -0.004 0.000 0.790 327 S HN 0.464 nan 8.310 nan 0.000 0.504 328 Q N 1.995 121.809 119.800 0.024 0.000 2.230 328 Q HA 0.370 4.710 4.340 -0.000 0.000 0.253 328 Q C -0.779 175.255 176.000 0.056 0.000 0.919 328 Q CA -0.640 55.184 55.803 0.035 0.000 0.908 328 Q CB 0.790 29.549 28.738 0.034 0.000 1.245 328 Q HN 0.248 nan 8.270 nan 0.000 0.437 329 N N 2.653 121.383 118.700 0.051 0.000 2.402 329 N HA 0.040 4.780 4.740 -0.000 0.000 0.259 329 N C -0.016 175.537 175.510 0.071 0.000 1.167 329 N CA 0.303 53.388 53.050 0.059 0.000 0.949 329 N CB 0.339 38.849 38.487 0.038 0.000 1.212 329 N HN 0.632 nan 8.380 nan 0.000 0.493 330 L N 2.193 123.485 121.223 0.114 0.000 2.249 330 L HA 0.186 4.526 4.340 -0.000 0.000 0.207 330 L C 1.222 178.116 176.870 0.040 0.000 1.090 330 L CA 0.497 55.409 54.840 0.120 0.000 0.802 330 L CB 0.050 42.251 42.059 0.236 0.000 0.947 330 L HN 0.443 nan 8.230 nan 0.000 0.453 331 R N -0.819 119.668 120.500 -0.023 0.000 2.504 331 R HA 0.240 4.579 4.340 -0.000 0.000 0.396 331 R C 0.626 176.852 176.300 -0.125 0.000 0.896 331 R CA 0.711 56.719 56.100 -0.154 0.000 1.152 331 R CB 1.017 31.038 30.300 -0.465 0.000 1.681 331 R HN 0.260 nan 8.270 nan 0.000 0.537 332 G N 2.274 111.044 108.800 -0.049 0.000 2.141 332 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 332 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 332 G C 0.695 175.572 174.900 -0.038 0.000 0.984 332 G CA 0.492 45.572 45.100 -0.033 0.000 0.660 332 G HN 0.384 nan 8.290 nan 0.000 0.525 333 E N -0.161 120.021 120.200 -0.029 0.000 2.442 333 E HA 0.222 4.572 4.350 -0.000 0.000 0.195 333 E C 1.032 177.649 176.600 0.030 0.000 1.030 333 E CA 0.531 56.932 56.400 0.001 0.000 0.869 333 E CB 0.439 30.193 29.700 0.090 0.000 0.857 333 E HN 0.987 nan 8.360 nan 0.000 0.505 334 L N 0.146 121.387 121.223 0.031 0.000 2.434 334 L HA 0.472 4.812 4.340 -0.000 0.000 0.260 334 L C -1.359 175.522 176.870 0.020 0.000 0.983 334 L CA -0.552 54.305 54.840 0.029 0.000 0.820 334 L CB 2.508 44.593 42.059 0.044 0.000 1.361 334 L HN -0.273 nan 8.230 nan 0.000 0.410 335 T N 4.023 118.585 114.554 0.015 0.000 2.743 335 T HA 0.452 4.802 4.350 -0.000 0.000 0.292 335 T C -2.531 172.177 174.700 0.013 0.000 0.972 335 T CA -0.999 61.109 62.100 0.012 0.000 0.967 335 T CB 0.993 69.867 68.868 0.009 0.000 0.926 335 T HN 0.417 nan 8.240 nan 0.000 0.459 336 P HA 0.220 nan 4.420 nan 0.000 0.272 336 P C 0.069 177.374 177.300 0.010 0.000 1.223 336 P CA -0.543 62.564 63.100 0.012 0.000 0.784 336 P CB 0.555 32.263 31.700 0.013 0.000 0.923 337 D N 0.000 120.405 120.400 0.008 0.000 6.856 337 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 337 D CA 0.000 54.004 54.000 0.007 0.000 0.868 337 D CB 0.000 40.803 40.800 0.006 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683