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 2z6z_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSVIKPDMKI KLRMEGAVNG HPFAIEGVGL GKPFEGKQSM DLKVKEGGPL DATA SEQUENCE PFAYDILTTV FXXXNRVFAK YPENIVDYFK QSFPEGYSWE RSMNYEDGGI DATA SEQUENCE CNATNDITLD GDCYIYEIRF DGVNFPANGP VMQKRTVKWE PSTEKLYVRD DATA SEQUENCE GVLKGDVNMA LSLEGGGHYR CDFKTTYKAK KVVQLPDYHF VDHHIEIKSH DATA SEQUENCE DKDYSNVNLH EHAEAHSELP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 S N 0.559 116.293 115.700 0.056 0.000 2.565 2 S HA 0.639 5.109 4.470 0.000 0.000 0.269 2 S C 0.279 174.926 174.600 0.078 0.000 1.153 2 S CA -0.361 57.888 58.200 0.081 0.000 0.835 2 S CB 1.899 65.176 63.200 0.129 0.000 1.122 2 S HN 0.837 nan 8.310 nan 0.000 0.462 3 V N 1.301 121.260 119.914 0.074 0.000 3.041 3 V HA 0.361 4.481 4.120 0.000 0.000 0.260 3 V C 0.659 176.763 176.094 0.018 0.000 1.105 3 V CA 0.454 62.779 62.300 0.042 0.000 1.125 3 V CB -0.682 31.173 31.823 0.053 0.000 0.730 3 V HN 0.679 nan 8.190 nan 0.000 0.479 4 I N 2.752 123.364 120.570 0.069 0.000 2.379 4 I HA 0.417 4.587 4.170 0.000 0.000 0.290 4 I C 0.261 176.502 176.117 0.206 0.000 1.063 4 I CA 0.169 61.498 61.300 0.048 0.000 1.351 4 I CB 0.351 38.362 38.000 0.018 0.000 1.410 4 I HN 0.289 nan 8.210 nan 0.000 0.505 5 K N 7.961 128.448 120.400 0.146 0.000 2.238 5 K HA 0.462 4.782 4.320 0.000 0.000 0.239 5 K C -1.798 175.011 176.600 0.348 0.000 0.987 5 K CA -1.986 54.446 56.287 0.241 0.000 0.857 5 K CB 0.853 33.416 32.500 0.106 0.000 1.154 5 K HN 0.046 nan 8.250 nan 0.000 0.439 6 P HA -0.104 nan 4.420 nan 0.000 0.216 6 P C -0.546 176.898 177.300 0.241 0.000 1.150 6 P CA 1.458 64.780 63.100 0.370 0.000 0.837 6 P CB 0.360 32.183 31.700 0.205 0.000 0.786 7 D N -0.583 119.919 120.400 0.170 0.000 2.593 7 D HA 0.377 5.018 4.640 0.000 0.000 0.251 7 D C 0.014 176.390 176.300 0.126 0.000 1.140 7 D CA -0.020 54.065 54.000 0.141 0.000 0.855 7 D CB 1.510 42.368 40.800 0.097 0.000 1.267 7 D HN -0.008 nan 8.370 nan 0.000 0.532 8 M N 1.090 120.798 119.600 0.180 0.000 2.691 8 M HA 0.414 4.894 4.480 0.000 0.000 0.293 8 M C -0.278 176.140 176.300 0.197 0.000 1.259 8 M CA -0.986 54.410 55.300 0.161 0.000 0.827 8 M CB 2.635 35.347 32.600 0.186 0.000 1.753 8 M HN -0.147 nan 8.290 nan 0.000 0.465 9 K N 1.202 121.681 120.400 0.131 0.000 2.211 9 K HA 0.813 5.133 4.320 0.000 0.000 0.237 9 K C -1.105 175.591 176.600 0.159 0.000 1.002 9 K CA -0.512 55.837 56.287 0.102 0.000 0.885 9 K CB 1.808 34.323 32.500 0.024 0.000 1.136 9 K HN 0.611 nan 8.250 nan 0.000 0.448 10 I N 0.918 121.519 120.570 0.051 0.000 2.686 10 I HA 0.375 4.545 4.170 0.000 0.000 0.295 10 I C -0.651 175.388 176.117 -0.131 0.000 1.114 10 I CA -0.756 60.518 61.300 -0.044 0.000 1.038 10 I CB 2.315 40.253 38.000 -0.105 0.000 1.238 10 I HN 0.206 nan 8.210 nan 0.000 0.420 11 K N 6.227 126.498 120.400 -0.215 0.000 2.513 11 K HA 0.782 5.102 4.320 0.000 0.000 0.251 11 K C -1.714 174.769 176.600 -0.197 0.000 0.939 11 K CA -0.706 55.493 56.287 -0.147 0.000 0.793 11 K CB 2.980 35.439 32.500 -0.068 0.000 1.241 11 K HN 0.464 nan 8.250 nan 0.000 0.431 12 L N -1.040 120.132 121.223 -0.084 0.000 2.540 12 L HA 0.684 5.024 4.340 0.000 0.000 0.256 12 L C -1.347 175.588 176.870 0.108 0.000 1.001 12 L CA -0.859 54.006 54.840 0.042 0.000 0.843 12 L CB 2.079 44.230 42.059 0.152 0.000 1.436 12 L HN 0.621 nan 8.230 nan 0.000 0.410 13 R N 2.213 122.813 120.500 0.166 0.000 2.533 13 R HA 0.738 5.078 4.340 0.000 0.000 0.288 13 R C -1.835 174.580 176.300 0.192 0.000 1.039 13 R CA -0.659 55.534 56.100 0.155 0.000 0.909 13 R CB 1.809 32.166 30.300 0.095 0.000 1.195 13 R HN 1.018 nan 8.270 nan 0.000 0.438 14 M N 3.812 123.557 119.600 0.241 0.000 2.311 14 M HA 0.422 4.902 4.480 0.000 0.000 0.325 14 M C -1.386 174.960 176.300 0.078 0.000 1.061 14 M CA -0.291 55.132 55.300 0.204 0.000 0.957 14 M CB 1.834 34.647 32.600 0.355 0.000 1.646 14 M HN 0.628 nan 8.290 nan 0.000 0.434 15 E N 3.126 123.306 120.200 -0.033 0.000 2.210 15 E HA 0.754 5.104 4.350 0.000 0.000 0.266 15 E C -0.604 175.827 176.600 -0.281 0.000 0.883 15 E CA -0.724 55.582 56.400 -0.158 0.000 0.761 15 E CB 2.404 32.051 29.700 -0.087 0.000 1.156 15 E HN 0.955 nan 8.360 nan 0.000 0.412 16 G N 0.914 109.329 108.800 -0.643 0.000 2.634 16 G HA2 0.755 4.715 3.960 0.000 0.000 0.309 16 G HA3 0.755 4.715 3.960 0.000 0.000 0.309 16 G C -1.757 172.776 174.900 -0.611 0.000 1.299 16 G CA -0.176 44.583 45.100 -0.568 0.000 0.798 16 G HN 0.589 nan 8.290 nan 0.000 0.490 17 A N -1.455 121.327 122.820 -0.064 0.000 2.604 17 A HA 0.765 5.085 4.320 0.000 0.000 0.295 17 A C -1.742 176.060 177.584 0.364 0.000 1.067 17 A CA -0.461 51.710 52.037 0.222 0.000 0.683 17 A CB 1.842 20.901 19.000 0.099 0.000 1.281 17 A HN 1.605 nan 8.150 nan 0.000 0.407 18 V N 2.393 122.513 119.914 0.344 0.000 2.525 18 V HA 0.418 4.539 4.120 0.000 0.000 0.299 18 V C -0.126 176.106 176.094 0.230 0.000 1.034 18 V CA -0.505 61.888 62.300 0.155 0.000 0.863 18 V CB 1.350 32.968 31.823 -0.341 0.000 0.999 18 V HN 1.027 nan 8.190 nan 0.000 0.423 19 N N 3.777 122.608 118.700 0.218 0.000 2.725 19 N HA -0.204 4.537 4.740 0.000 0.000 0.249 19 N C 1.115 176.780 175.510 0.259 0.000 1.103 19 N CA 1.931 55.117 53.050 0.226 0.000 0.707 19 N CB -1.156 37.475 38.487 0.239 0.000 1.043 19 N HN 1.588 nan 8.380 nan 0.000 0.553 20 G N -2.081 106.825 108.800 0.177 0.000 2.176 20 G HA2 -0.330 3.631 3.960 0.000 0.000 0.253 20 G HA3 -0.330 3.631 3.960 0.000 0.000 0.253 20 G C -0.309 174.584 174.900 -0.011 0.000 0.979 20 G CA 0.453 45.592 45.100 0.065 0.000 0.641 20 G HN 0.691 nan 8.290 nan 0.000 0.530 21 H N 1.785 120.942 119.070 0.145 0.000 2.581 21 H HA 0.489 5.044 4.556 -0.000 0.000 0.308 21 H C -1.952 173.532 175.328 0.260 0.000 1.040 21 H CA -1.226 54.929 56.048 0.179 0.000 1.231 21 H CB 1.756 31.636 29.762 0.195 0.000 1.396 21 H HN 0.218 nan 8.280 nan 0.000 0.467 22 P HA 0.158 nan 4.420 nan 0.000 0.274 22 P C -0.808 176.687 177.300 0.325 0.000 1.237 22 P CA -0.223 62.984 63.100 0.179 0.000 0.793 22 P CB 1.176 32.909 31.700 0.055 0.000 0.977 23 F N -2.348 117.695 119.950 0.155 0.000 2.773 23 F HA 0.782 5.309 4.527 -0.000 0.000 0.314 23 F C -2.158 173.722 175.800 0.132 0.000 1.160 23 F CA -1.415 56.675 58.000 0.150 0.000 0.920 23 F CB 0.696 39.814 39.000 0.196 0.000 1.323 23 F HN 0.525 nan 8.300 nan 0.000 0.457 24 A N 1.760 124.758 122.820 0.297 0.000 2.486 24 A HA 0.886 5.206 4.320 0.000 0.000 0.300 24 A C -1.675 176.095 177.584 0.310 0.000 1.048 24 A CA -0.752 51.397 52.037 0.187 0.000 0.696 24 A CB 1.435 20.494 19.000 0.098 0.000 1.278 24 A HN 0.847 nan 8.150 nan 0.000 0.405 25 I N 1.046 121.800 120.570 0.306 0.000 2.686 25 I HA 0.426 4.596 4.170 0.000 0.000 0.295 25 I C -0.520 175.719 176.117 0.203 0.000 1.114 25 I CA -0.353 61.122 61.300 0.291 0.000 1.038 25 I CB 2.566 40.832 38.000 0.444 0.000 1.238 25 I HN 0.756 nan 8.210 nan 0.000 0.420 26 E N 2.712 122.978 120.200 0.109 0.000 2.299 26 E HA 0.803 5.153 4.350 0.000 0.000 0.265 26 E C -0.620 175.971 176.600 -0.016 0.000 0.911 26 E CA -0.938 55.499 56.400 0.062 0.000 0.789 26 E CB 3.036 32.766 29.700 0.050 0.000 1.246 26 E HN 0.777 nan 8.360 nan 0.000 0.427 27 G N -0.153 108.626 108.800 -0.035 0.000 2.677 27 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 27 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 27 G C -1.274 173.583 174.900 -0.072 0.000 1.435 27 G CA -0.596 44.452 45.100 -0.087 0.000 0.826 27 G HN 0.426 nan 8.290 nan 0.000 0.491 28 V N -1.899 117.970 119.914 -0.076 0.000 2.925 28 V HA 1.069 5.190 4.120 0.000 0.000 0.311 28 V C 0.188 176.236 176.094 -0.077 0.000 1.104 28 V CA 0.089 62.347 62.300 -0.070 0.000 0.954 28 V CB 1.387 33.181 31.823 -0.048 0.000 1.022 28 V HN 2.027 nan 8.190 nan 0.000 0.427 29 G N 2.248 111.001 108.800 -0.079 0.000 2.634 29 G HA2 0.838 4.799 3.960 0.000 0.000 0.309 29 G HA3 0.838 4.799 3.960 0.000 0.000 0.309 29 G C -1.854 173.001 174.900 -0.075 0.000 1.299 29 G CA -0.126 44.919 45.100 -0.093 0.000 0.798 29 G HN 1.754 nan 8.290 nan 0.000 0.490 30 L N -2.849 118.306 121.223 -0.113 0.000 2.568 30 L HA 1.054 5.395 4.340 0.000 0.000 0.257 30 L C 0.074 176.855 176.870 -0.148 0.000 1.024 30 L CA -0.794 54.010 54.840 -0.061 0.000 0.854 30 L CB 1.160 43.202 42.059 -0.028 0.000 1.460 30 L HN 1.758 nan 8.230 nan 0.000 0.409 31 G N -0.219 108.582 108.800 0.000 0.000 2.506 31 G HA2 0.581 4.542 3.960 0.000 0.000 0.292 31 G HA3 0.581 4.542 3.960 0.000 0.000 0.292 31 G C -1.918 173.169 174.900 0.313 0.000 1.425 31 G CA -0.950 44.154 45.100 0.006 0.000 0.788 31 G HN 0.549 nan 8.290 nan 0.000 0.490 32 K N 1.585 122.169 120.400 0.307 0.000 2.473 32 K HA 0.311 4.632 4.320 0.000 0.000 0.246 32 K C -2.013 174.754 176.600 0.279 0.000 1.011 32 K CA -1.688 54.761 56.287 0.270 0.000 0.984 32 K CB 2.853 35.464 32.500 0.185 0.000 1.250 32 K HN 0.070 nan 8.250 nan 0.000 0.454 33 P HA -0.180 nan 4.420 nan 0.000 0.216 33 P C 0.478 177.626 177.300 -0.254 0.000 1.153 33 P CA 1.395 64.324 63.100 -0.284 0.000 0.858 33 P CB 0.113 31.410 31.700 -0.672 0.000 0.789 34 F N -0.833 119.180 119.950 0.105 0.000 2.558 34 F HA -0.015 4.512 4.527 0.001 0.000 0.298 34 F C 2.034 177.907 175.800 0.121 0.000 1.119 34 F CA 0.687 58.750 58.000 0.105 0.000 1.451 34 F CB -0.435 38.613 39.000 0.080 0.000 1.091 34 F HN -0.094 nan 8.300 nan 0.000 0.563 35 E N -0.219 120.136 120.200 0.259 0.000 2.452 35 E HA 0.155 4.506 4.350 0.000 0.000 0.197 35 E C 1.767 178.490 176.600 0.204 0.000 1.022 35 E CA 0.715 57.235 56.400 0.199 0.000 0.890 35 E CB 0.006 29.791 29.700 0.143 0.000 0.918 35 E HN 0.274 nan 8.360 nan 0.000 0.496 36 G N 2.233 111.168 108.800 0.225 0.000 2.225 36 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 36 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 36 G C -0.085 174.988 174.900 0.289 0.000 1.060 36 G CA 0.638 45.899 45.100 0.268 0.000 0.833 36 G HN 0.178 nan 8.290 nan 0.000 0.498 37 K N -0.239 120.284 120.400 0.206 0.000 2.371 37 K HA 0.676 4.997 4.320 0.000 0.000 0.251 37 K C 0.057 176.646 176.600 -0.019 0.000 0.934 37 K CA -0.760 55.576 56.287 0.082 0.000 0.798 37 K CB 1.899 34.388 32.500 -0.018 0.000 1.204 37 K HN 0.573 nan 8.250 nan 0.000 0.427 38 Q N -0.425 119.285 119.800 -0.151 0.000 2.522 38 Q HA 0.647 4.987 4.340 0.000 0.000 0.285 38 Q C -1.498 174.289 176.000 -0.355 0.000 0.982 38 Q CA -1.055 54.518 55.803 -0.382 0.000 0.805 38 Q CB 2.103 30.376 28.738 -0.775 0.000 1.457 38 Q HN 0.614 nan 8.270 nan 0.000 0.394 39 S N 0.875 116.327 115.700 -0.413 0.000 2.570 39 S HA 0.875 5.345 4.470 0.000 0.000 0.270 39 S C -0.700 173.736 174.600 -0.274 0.000 1.149 39 S CA -0.761 57.133 58.200 -0.510 0.000 0.837 39 S CB 1.658 64.220 63.200 -1.063 0.000 1.124 39 S HN 0.986 nan 8.310 nan 0.000 0.465 40 M N 0.188 119.693 119.600 -0.158 0.000 2.682 40 M HA 0.666 5.146 4.480 0.000 0.000 0.272 40 M C -2.393 173.877 176.300 -0.050 0.000 1.232 40 M CA -0.690 54.553 55.300 -0.095 0.000 0.849 40 M CB 1.942 34.495 32.600 -0.077 0.000 1.695 40 M HN 0.444 nan 8.290 nan 0.000 0.481 41 D N 2.430 122.793 120.400 -0.061 0.000 2.391 41 D HA 0.684 5.325 4.640 0.000 0.000 0.245 41 D C -1.343 174.907 176.300 -0.083 0.000 1.069 41 D CA -0.194 53.776 54.000 -0.051 0.000 0.831 41 D CB 2.572 43.349 40.800 -0.039 0.000 1.204 41 D HN 0.532 nan 8.370 nan 0.000 0.503 42 L N 1.859 123.027 121.223 -0.092 0.000 2.334 42 L HA 0.493 4.833 4.340 0.000 0.000 0.276 42 L C 0.169 177.017 176.870 -0.036 0.000 1.014 42 L CA -0.691 54.076 54.840 -0.121 0.000 0.815 42 L CB 1.695 43.628 42.059 -0.211 0.000 1.268 42 L HN -0.016 nan 8.230 nan 0.000 0.428 43 K N 2.047 122.445 120.400 -0.003 0.000 2.471 43 K HA 0.481 4.801 4.320 0.000 0.000 0.252 43 K C -1.253 175.402 176.600 0.092 0.000 0.938 43 K CA -0.784 55.524 56.287 0.036 0.000 0.796 43 K CB 2.728 35.239 32.500 0.018 0.000 1.161 43 K HN 0.205 nan 8.250 nan 0.000 0.425 44 V N 4.573 124.558 119.914 0.118 0.000 2.470 44 V HA 0.022 4.142 4.120 0.000 0.000 0.276 44 V C 1.013 177.179 176.094 0.120 0.000 1.040 44 V CA 0.148 62.542 62.300 0.156 0.000 1.008 44 V CB 0.781 32.689 31.823 0.142 0.000 0.990 44 V HN 0.698 nan 8.190 nan 0.000 0.477 45 K N 3.003 123.485 120.400 0.138 0.000 2.276 45 K HA 0.271 4.592 4.320 0.000 0.000 0.198 45 K C 0.394 177.058 176.600 0.107 0.000 1.052 45 K CA 0.601 56.950 56.287 0.104 0.000 0.984 45 K CB 0.644 33.202 32.500 0.096 0.000 0.836 45 K HN 0.740 nan 8.250 nan 0.000 0.490 46 E N -1.385 118.903 120.200 0.146 0.000 2.383 46 E HA 0.406 4.757 4.350 0.000 0.000 0.275 46 E C -0.279 176.442 176.600 0.201 0.000 0.918 46 E CA -0.260 56.225 56.400 0.143 0.000 0.764 46 E CB 2.111 31.884 29.700 0.121 0.000 1.252 46 E HN 0.148 nan 8.360 nan 0.000 0.449 47 G N 1.131 110.034 108.800 0.171 0.000 2.159 47 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 47 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 47 G C 0.450 175.426 174.900 0.127 0.000 0.977 47 G CA -0.058 45.162 45.100 0.200 0.000 0.652 47 G HN 0.736 nan 8.290 nan 0.000 0.531 48 G N 0.387 109.240 108.800 0.088 0.000 2.507 48 G HA2 0.660 4.620 3.960 0.000 0.000 0.271 48 G HA3 0.660 4.620 3.960 0.000 0.000 0.271 48 G C -1.145 173.766 174.900 0.018 0.000 1.189 48 G CA -0.318 44.800 45.100 0.030 0.000 0.859 48 G HN 0.375 nan 8.290 nan 0.000 0.542 49 P HA 0.194 nan 4.420 nan 0.000 0.276 49 P C 0.045 177.271 177.300 -0.124 0.000 1.243 49 P CA -0.338 62.733 63.100 -0.047 0.000 0.768 49 P CB 1.076 32.754 31.700 -0.037 0.000 0.856 50 L N 6.012 127.098 121.223 -0.229 0.000 2.601 50 L HA 0.002 4.343 4.340 0.000 0.000 0.277 50 L C -0.833 175.735 176.870 -0.504 0.000 1.219 50 L CA -0.950 53.576 54.840 -0.524 0.000 0.915 50 L CB -0.048 41.458 42.059 -0.922 0.000 1.160 50 L HN 0.335 nan 8.230 nan 0.000 0.494 51 P HA 0.023 nan 4.420 nan 0.000 0.257 51 P C -0.516 176.672 177.300 -0.187 0.000 1.281 51 P CA 0.309 63.276 63.100 -0.223 0.000 0.826 51 P CB -0.026 31.607 31.700 -0.113 0.000 1.237 52 F N -1.896 117.902 119.950 -0.253 0.000 2.620 52 F HA 0.808 5.335 4.527 0.001 0.000 0.320 52 F C -0.382 175.207 175.800 -0.352 0.000 1.069 52 F CA -2.451 55.359 58.000 -0.317 0.000 0.953 52 F CB 0.365 39.144 39.000 -0.368 0.000 1.322 52 F HN -0.217 nan 8.300 nan 0.000 0.479 53 A N 1.518 124.259 122.820 -0.133 0.000 2.537 53 A HA 0.048 4.368 4.320 0.000 0.000 0.260 53 A C 0.464 177.963 177.584 -0.140 0.000 1.082 53 A CA -0.085 51.815 52.037 -0.228 0.000 0.765 53 A CB -0.974 17.897 19.000 -0.215 0.000 1.019 53 A HN 0.982 nan 8.150 nan 0.000 0.507 54 Y N 1.894 121.906 120.300 -0.480 0.000 2.315 54 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 54 Y C 1.638 177.508 175.900 -0.051 0.000 1.154 54 Y CA 2.422 60.330 58.100 -0.321 0.000 1.229 54 Y CB 0.158 38.317 38.460 -0.503 0.000 0.980 54 Y HN 0.796 nan 8.280 nan 0.000 0.540 55 D N 0.411 120.853 120.400 0.070 0.000 2.228 55 D HA -0.221 4.419 4.640 0.000 0.000 0.203 55 D C 2.088 178.611 176.300 0.371 0.000 0.988 55 D CA 1.775 55.874 54.000 0.165 0.000 0.864 55 D CB -0.500 40.197 40.800 -0.172 0.000 0.928 55 D HN 0.690 nan 8.370 nan 0.000 0.469 56 I N -2.251 118.455 120.570 0.227 0.000 2.916 56 I HA -0.108 4.063 4.170 0.000 0.000 0.267 56 I C 1.693 177.975 176.117 0.274 0.000 1.263 56 I CA 0.830 62.379 61.300 0.415 0.000 1.471 56 I CB -0.201 37.920 38.000 0.202 0.000 1.089 56 I HN -0.093 nan 8.210 nan 0.000 0.468 57 L N 0.968 122.167 121.223 -0.040 0.000 2.408 57 L HA 0.036 4.376 4.340 0.000 0.000 0.215 57 L C 2.789 179.562 176.870 -0.162 0.000 1.081 57 L CA 0.967 55.571 54.840 -0.394 0.000 0.840 57 L CB -0.720 40.913 42.059 -0.710 0.000 1.002 57 L HN 0.348 nan 8.230 nan 0.000 0.468 58 T N -2.692 112.006 114.554 0.239 0.000 2.737 58 T HA -0.241 4.109 4.350 0.000 0.000 0.269 58 T C 1.823 176.704 174.700 0.301 0.000 1.040 58 T CA 1.992 64.352 62.100 0.433 0.000 1.142 58 T CB -0.982 68.221 68.868 0.559 0.000 0.861 58 T HN 0.437 nan 8.240 nan 0.000 0.456 59 T N -0.762 113.907 114.554 0.192 0.000 3.118 59 T HA 0.168 4.518 4.350 0.000 0.000 0.260 59 T C 1.755 176.499 174.700 0.074 0.000 1.139 59 T CA 0.409 62.549 62.100 0.066 0.000 1.085 59 T CB -0.470 68.382 68.868 -0.026 0.000 0.934 59 T HN 0.308 nan 8.240 nan 0.000 0.518 60 V N -0.177 119.792 119.914 0.091 0.000 2.825 60 V HA 0.267 4.387 4.120 0.000 0.000 0.246 60 V C 1.050 177.269 176.094 0.208 0.000 1.068 60 V CA 0.259 62.684 62.300 0.208 0.000 1.088 60 V CB -0.595 31.293 31.823 0.109 0.000 0.733 60 V HN 0.347 nan 8.190 nan 0.000 0.468 66 R N 2.015 122.387 120.500 -0.214 0.000 2.357 66 R HA 0.085 4.426 4.340 0.000 0.000 0.202 66 R C 1.500 177.519 176.300 -0.469 0.000 1.047 66 R CA 0.538 56.265 56.100 -0.623 0.000 1.034 66 R CB -0.367 28.866 30.300 -1.778 0.000 0.875 66 R HN 0.515 nan 8.270 nan 0.000 0.473 67 V N -0.196 119.566 119.914 -0.253 0.000 2.759 67 V HA -0.057 4.063 4.120 0.000 0.000 0.256 67 V C 0.170 176.023 176.094 -0.402 0.000 1.080 67 V CA 1.138 63.276 62.300 -0.270 0.000 1.101 67 V CB -0.256 31.311 31.823 -0.426 0.000 0.698 67 V HN 0.189 nan 8.190 nan 0.000 0.477 68 F N 1.328 121.219 119.950 -0.099 0.000 2.606 68 F HA 0.628 5.156 4.527 0.001 0.000 0.347 68 F C 0.333 176.139 175.800 0.010 0.000 1.207 68 F CA 0.375 58.351 58.000 -0.041 0.000 1.306 68 F CB 0.007 39.002 39.000 -0.009 0.000 1.657 68 F HN 0.140 nan 8.300 nan 0.000 0.606 69 A N 1.814 124.716 122.820 0.137 0.000 2.488 69 A HA 0.436 4.756 4.320 0.000 0.000 0.295 69 A C -0.833 176.867 177.584 0.192 0.000 1.045 69 A CA -1.017 51.100 52.037 0.134 0.000 0.703 69 A CB 1.130 20.186 19.000 0.094 0.000 1.271 69 A HN 0.328 nan 8.150 nan 0.000 0.400 70 K N 2.467 122.951 120.400 0.140 0.000 2.315 70 K HA 0.326 4.647 4.320 0.000 0.000 0.291 70 K C -1.557 175.110 176.600 0.111 0.000 1.074 70 K CA 0.173 56.562 56.287 0.170 0.000 0.936 70 K CB 0.004 32.607 32.500 0.170 0.000 1.049 70 K HN 0.608 nan 8.250 nan 0.000 0.471 71 Y N 5.676 126.033 120.300 0.095 0.000 2.335 71 Y HA 0.247 4.797 4.550 0.000 0.000 0.339 71 Y C -1.599 174.350 175.900 0.082 0.000 0.987 71 Y CA -2.011 56.132 58.100 0.071 0.000 1.140 71 Y CB 0.983 39.470 38.460 0.047 0.000 1.173 71 Y HN 0.619 nan 8.280 nan 0.000 0.486 72 P HA 0.013 nan 4.420 nan 0.000 0.274 72 P C 0.425 177.806 177.300 0.135 0.000 1.237 72 P CA -0.186 62.991 63.100 0.129 0.000 0.793 72 P CB 1.297 33.051 31.700 0.091 0.000 0.977 73 E N 1.306 121.567 120.200 0.101 0.000 2.204 73 E HA -0.158 4.193 4.350 0.000 0.000 0.195 73 E C 1.299 177.937 176.600 0.064 0.000 0.990 73 E CA 0.903 57.351 56.400 0.079 0.000 0.821 73 E CB -0.327 29.407 29.700 0.056 0.000 0.750 73 E HN 0.505 nan 8.360 nan 0.000 0.477 74 N N 0.437 119.175 118.700 0.063 0.000 2.515 74 N HA -0.070 4.670 4.740 0.000 0.000 0.191 74 N C 0.300 175.836 175.510 0.044 0.000 1.182 74 N CA 0.217 53.297 53.050 0.050 0.000 0.879 74 N CB 0.142 38.661 38.487 0.053 0.000 0.984 74 N HN 0.117 nan 8.380 nan 0.000 0.453 75 I N 0.848 121.451 120.570 0.055 0.000 2.499 75 I HA 0.204 4.374 4.170 0.000 0.000 0.288 75 I C -0.336 175.787 176.117 0.010 0.000 1.048 75 I CA -1.204 60.108 61.300 0.020 0.000 1.062 75 I CB 2.677 40.684 38.000 0.012 0.000 1.238 75 I HN -0.307 nan 8.210 nan 0.000 0.426 76 V N 4.544 124.417 119.914 -0.069 0.000 2.557 76 V HA -0.075 4.046 4.120 0.000 0.000 0.301 76 V C 0.326 176.272 176.094 -0.247 0.000 1.026 76 V CA 0.518 62.751 62.300 -0.112 0.000 1.137 76 V CB 0.453 32.221 31.823 -0.092 0.000 0.917 76 V HN 0.665 nan 8.190 nan 0.000 0.484 77 D N 3.936 124.141 120.400 -0.325 0.000 2.479 77 D HA 0.086 4.727 4.640 0.000 0.000 0.218 77 D C 0.579 176.603 176.300 -0.460 0.000 1.131 77 D CA -0.381 53.228 54.000 -0.652 0.000 0.916 77 D CB 0.475 40.965 40.800 -0.516 0.000 1.022 77 D HN 0.581 nan 8.370 nan 0.000 0.515 78 Y N 3.747 123.630 120.300 -0.694 0.000 2.207 78 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 78 Y C 1.077 176.482 175.900 -0.824 0.000 1.156 78 Y CA 1.772 59.414 58.100 -0.763 0.000 1.182 78 Y CB -0.089 37.763 38.460 -1.013 0.000 0.979 78 Y HN 0.316 nan 8.280 nan 0.000 0.521 79 F N 0.102 119.826 119.950 -0.377 0.000 2.098 79 F HA -0.061 4.467 4.527 0.001 0.000 0.294 79 F C 2.280 177.983 175.800 -0.160 0.000 1.107 79 F CA 1.479 59.220 58.000 -0.432 0.000 1.234 79 F CB -0.807 37.957 39.000 -0.394 0.000 1.002 79 F HN -0.220 nan 8.300 nan 0.000 0.472 80 K N 0.141 120.556 120.400 0.026 0.000 2.209 80 K HA -0.174 4.146 4.320 0.000 0.000 0.204 80 K C 1.916 178.568 176.600 0.086 0.000 1.048 80 K CA 1.136 57.480 56.287 0.095 0.000 0.940 80 K CB -0.313 32.170 32.500 -0.028 0.000 0.729 80 K HN 0.434 nan 8.250 nan 0.000 0.451 81 Q N 0.089 119.833 119.800 -0.092 0.000 2.297 81 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 81 Q C 2.042 177.936 176.000 -0.178 0.000 0.962 81 Q CA 1.345 57.069 55.803 -0.132 0.000 0.879 81 Q CB 0.152 28.758 28.738 -0.221 0.000 0.947 81 Q HN 0.319 nan 8.270 nan 0.000 0.462 82 S N -0.475 115.049 115.700 -0.293 0.000 2.481 82 S HA -0.019 4.451 4.470 0.000 0.000 0.231 82 S C 0.435 174.800 174.600 -0.391 0.000 0.996 82 S CA 0.019 57.972 58.200 -0.413 0.000 0.942 82 S CB -0.109 62.750 63.200 -0.568 0.000 0.768 82 S HN 0.072 nan 8.310 nan 0.000 0.520 83 F N 2.417 122.381 119.950 0.023 0.000 2.380 83 F HA 0.429 4.956 4.527 0.000 0.000 0.321 83 F C -0.971 174.841 175.800 0.020 0.000 1.103 83 F CA -2.301 55.738 58.000 0.064 0.000 1.067 83 F CB 0.609 39.678 39.000 0.116 0.000 1.265 83 F HN -0.129 nan 8.300 nan 0.000 0.517 84 P HA -0.115 nan 4.420 nan 0.000 0.223 84 P C 0.658 178.056 177.300 0.165 0.000 1.151 84 P CA 1.254 64.502 63.100 0.247 0.000 0.787 84 P CB 0.239 32.018 31.700 0.131 0.000 0.788 85 E N 0.438 120.653 120.200 0.025 0.000 2.097 85 E HA 0.047 4.397 4.350 0.000 0.000 0.196 85 E C 1.475 178.016 176.600 -0.098 0.000 1.000 85 E CA 1.561 57.941 56.400 -0.033 0.000 0.804 85 E CB -0.946 28.714 29.700 -0.068 0.000 0.740 85 E HN 0.406 nan 8.360 nan 0.000 0.454 86 G N -0.930 107.648 108.800 -0.370 0.000 2.582 86 G HA2 -0.016 3.944 3.960 0.000 0.000 0.222 86 G HA3 -0.016 3.944 3.960 0.000 0.000 0.222 86 G C -0.924 173.812 174.900 -0.273 0.000 1.311 86 G CA -0.436 44.295 45.100 -0.614 0.000 0.915 86 G HN 0.431 nan 8.290 nan 0.000 0.528 87 Y N -2.157 117.982 120.300 -0.268 0.000 2.725 87 Y HA 0.853 5.404 4.550 0.001 0.000 0.333 87 Y C -0.117 175.827 175.900 0.073 0.000 1.242 87 Y CA -0.452 57.607 58.100 -0.067 0.000 1.059 87 Y CB 0.876 39.331 38.460 -0.009 0.000 1.306 87 Y HN 1.959 nan 8.280 nan 0.000 0.454 88 S N 1.060 116.811 115.700 0.086 0.000 2.632 88 S HA 0.861 5.331 4.470 0.000 0.000 0.289 88 S C -1.524 173.229 174.600 0.257 0.000 1.115 88 S CA -0.586 57.579 58.200 -0.058 0.000 0.889 88 S CB 2.218 65.379 63.200 -0.064 0.000 1.116 88 S HN 1.482 nan 8.310 nan 0.000 0.486 89 W N 0.016 121.332 121.300 0.026 0.000 3.107 89 W HA 0.768 5.428 4.660 0.000 0.000 0.331 89 W C -1.643 174.820 176.519 -0.093 0.000 1.204 89 W CA -0.779 56.573 57.345 0.012 0.000 1.184 89 W CB 0.815 30.313 29.460 0.065 0.000 1.421 89 W HN 0.740 nan 8.180 nan 0.000 0.544 90 E N 1.833 122.207 120.200 0.290 0.000 2.288 90 E HA 0.631 4.982 4.350 0.000 0.000 0.268 90 E C -1.158 175.550 176.600 0.180 0.000 0.885 90 E CA -1.076 55.414 56.400 0.149 0.000 0.767 90 E CB 3.504 33.211 29.700 0.012 0.000 1.220 90 E HN 0.396 nan 8.360 nan 0.000 0.427 91 R N 1.146 121.725 120.500 0.132 0.000 2.604 91 R HA 0.465 4.806 4.340 0.000 0.000 0.270 91 R C -1.759 174.476 176.300 -0.109 0.000 1.052 91 R CA -0.466 55.618 56.100 -0.027 0.000 0.902 91 R CB 2.118 32.372 30.300 -0.076 0.000 1.233 91 R HN 0.497 nan 8.270 nan 0.000 0.455 92 S N 3.815 119.421 115.700 -0.156 0.000 2.502 92 S HA 0.583 5.053 4.470 0.000 0.000 0.304 92 S C -0.884 173.592 174.600 -0.208 0.000 1.097 92 S CA -0.703 57.400 58.200 -0.160 0.000 1.045 92 S CB 0.962 64.097 63.200 -0.108 0.000 1.019 92 S HN 0.557 nan 8.310 nan 0.000 0.481 93 M N 4.971 124.434 119.600 -0.228 0.000 2.078 93 M HA 0.343 4.824 4.480 0.000 0.000 0.320 93 M C -0.199 176.019 176.300 -0.136 0.000 0.969 93 M CA -0.247 54.898 55.300 -0.257 0.000 0.929 93 M CB 1.387 33.738 32.600 -0.415 0.000 1.504 93 M HN 0.616 nan 8.290 nan 0.000 0.419 94 N N 3.515 122.140 118.700 -0.125 0.000 2.500 94 N HA 0.241 4.981 4.740 0.000 0.000 0.236 94 N C -1.621 173.812 175.510 -0.128 0.000 1.022 94 N CA -0.299 52.706 53.050 -0.076 0.000 0.935 94 N CB 0.769 39.228 38.487 -0.047 0.000 1.147 94 N HN 0.484 nan 8.380 nan 0.000 0.512 95 Y N 1.445 121.744 120.300 -0.002 0.000 2.304 95 Y HA 0.033 4.584 4.550 0.001 0.000 0.327 95 Y C 1.868 177.741 175.900 -0.045 0.000 1.209 95 Y CA -0.336 57.731 58.100 -0.056 0.000 1.299 95 Y CB 0.951 39.435 38.460 0.040 0.000 1.249 95 Y HN 0.580 nan 8.280 nan 0.000 0.519 96 E N -0.069 120.163 120.200 0.053 0.000 2.267 96 E HA -0.226 4.124 4.350 0.000 0.000 0.197 96 E C 0.292 176.992 176.600 0.166 0.000 0.998 96 E CA 1.549 58.006 56.400 0.096 0.000 0.830 96 E CB -0.186 29.567 29.700 0.087 0.000 0.751 96 E HN 0.765 nan 8.360 nan 0.000 0.491 97 D N -0.529 120.038 120.400 0.278 0.000 2.342 97 D HA 0.124 4.765 4.640 0.000 0.000 0.221 97 D C 1.267 177.640 176.300 0.122 0.000 1.101 97 D CA 0.371 54.505 54.000 0.223 0.000 0.837 97 D CB 0.543 41.520 40.800 0.295 0.000 0.938 97 D HN 0.341 nan 8.370 nan 0.000 0.508 98 G N -0.633 108.215 108.800 0.080 0.000 2.213 98 G HA2 -0.168 3.792 3.960 0.000 0.000 0.226 98 G HA3 -0.168 3.792 3.960 0.000 0.000 0.226 98 G C 0.704 175.523 174.900 -0.134 0.000 0.992 98 G CA -0.143 44.951 45.100 -0.011 0.000 0.632 98 G HN 0.766 nan 8.290 nan 0.000 0.511 99 G N 0.556 109.212 108.800 -0.240 0.000 2.365 99 G HA2 0.496 4.456 3.960 0.000 0.000 0.249 99 G HA3 0.496 4.456 3.960 0.000 0.000 0.249 99 G C -0.105 174.508 174.900 -0.478 0.000 1.288 99 G CA 0.156 44.702 45.100 -0.924 0.000 0.887 99 G HN 0.523 nan 8.290 nan 0.000 0.524 100 I N 1.205 121.496 120.570 -0.465 0.000 2.498 100 I HA 0.305 4.475 4.170 0.000 0.000 0.290 100 I C -0.510 175.536 176.117 -0.118 0.000 1.032 100 I CA -0.853 60.354 61.300 -0.155 0.000 1.073 100 I CB 1.418 39.338 38.000 -0.133 0.000 1.251 100 I HN 0.283 nan 8.210 nan 0.000 0.426 101 C N 5.126 124.409 119.300 -0.028 0.000 2.340 101 C HA 0.445 4.905 4.460 0.000 0.000 0.323 101 C C 0.361 175.169 174.990 -0.302 0.000 1.260 101 C CA -0.798 58.105 59.018 -0.191 0.000 1.464 101 C CB 0.557 28.250 27.740 -0.078 0.000 2.156 101 C HN 0.723 nan 8.230 nan 0.000 0.476 102 N N 1.306 119.782 118.700 -0.373 0.000 2.399 102 N HA 0.741 5.482 4.740 0.000 0.000 0.295 102 N C -0.632 174.666 175.510 -0.353 0.000 1.048 102 N CA -0.160 52.722 53.050 -0.281 0.000 0.886 102 N CB 1.570 39.939 38.487 -0.197 0.000 1.185 102 N HN 0.855 nan 8.380 nan 0.000 0.487 103 A N 0.985 123.685 122.820 -0.201 0.000 2.539 103 A HA 0.768 5.088 4.320 0.000 0.000 0.296 103 A C -0.661 176.832 177.584 -0.152 0.000 1.073 103 A CA -0.648 51.308 52.037 -0.135 0.000 0.700 103 A CB 1.565 20.593 19.000 0.046 0.000 1.296 103 A HN 0.553 nan 8.150 nan 0.000 0.405 104 T N -0.758 113.591 114.554 -0.341 0.000 2.903 104 T HA 0.741 5.091 4.350 0.000 0.000 0.299 104 T C -1.221 172.967 174.700 -0.852 0.000 1.093 104 T CA -0.790 60.974 62.100 -0.561 0.000 1.002 104 T CB 1.897 70.579 68.868 -0.310 0.000 1.127 104 T HN 0.820 nan 8.240 nan 0.000 0.488 105 N N 0.774 118.762 118.700 -1.186 0.000 2.478 105 N HA 0.358 5.099 4.740 0.000 0.000 0.291 105 N C -2.364 172.734 175.510 -0.686 0.000 1.090 105 N CA -0.416 52.031 53.050 -1.004 0.000 0.911 105 N CB 2.380 39.988 38.487 -1.464 0.000 1.546 105 N HN 0.903 nan 8.380 nan 0.000 0.500 106 D N 3.196 123.383 120.400 -0.355 0.000 2.392 106 D HA 0.428 5.068 4.640 0.000 0.000 0.228 106 D C -0.406 175.825 176.300 -0.115 0.000 1.074 106 D CA -0.287 53.582 54.000 -0.219 0.000 0.838 106 D CB 0.620 41.347 40.800 -0.121 0.000 1.067 106 D HN 0.442 nan 8.370 nan 0.000 0.511 107 I N 3.844 124.325 120.570 -0.149 0.000 2.321 107 I HA 0.318 4.489 4.170 0.000 0.000 0.291 107 I C 0.591 176.839 176.117 0.218 0.000 0.998 107 I CA -0.511 60.842 61.300 0.087 0.000 1.227 107 I CB 1.517 39.514 38.000 -0.004 0.000 1.368 107 I HN 0.382 nan 8.210 nan 0.000 0.466 108 T N 3.672 118.419 114.554 0.322 0.000 2.910 108 T HA 0.753 5.103 4.350 0.000 0.000 0.287 108 T C -0.825 174.107 174.700 0.386 0.000 1.050 108 T CA -0.878 61.402 62.100 0.301 0.000 1.011 108 T CB 2.244 71.209 68.868 0.162 0.000 1.195 108 T HN 0.301 nan 8.240 nan 0.000 0.540 109 L N 1.245 122.635 121.223 0.279 0.000 2.409 109 L HA 0.709 5.049 4.340 0.000 0.000 0.272 109 L C -1.749 175.141 176.870 0.033 0.000 0.980 109 L CA -0.343 54.563 54.840 0.109 0.000 0.826 109 L CB 1.797 43.917 42.059 0.102 0.000 1.268 109 L HN 0.920 nan 8.230 nan 0.000 0.407 110 D N 4.189 124.574 120.400 -0.026 0.000 2.462 110 D HA 0.635 5.276 4.640 0.000 0.000 0.245 110 D C 0.671 176.937 176.300 -0.057 0.000 1.122 110 D CA 0.893 54.881 54.000 -0.020 0.000 0.864 110 D CB 1.243 42.041 40.800 -0.003 0.000 1.098 110 D HN 0.947 nan 8.370 nan 0.000 0.541 111 G N 4.286 113.056 108.800 -0.051 0.000 2.561 111 G HA2 -0.304 3.656 3.960 0.000 0.000 0.289 111 G HA3 -0.304 3.656 3.960 0.000 0.000 0.289 111 G C 0.383 175.217 174.900 -0.111 0.000 1.169 111 G CA 0.347 45.411 45.100 -0.059 0.000 0.980 111 G HN 0.566 nan 8.290 nan 0.000 0.550 112 D N 0.279 120.612 120.400 -0.112 0.000 2.427 112 D HA 0.345 4.985 4.640 0.000 0.000 0.224 112 D C -0.053 176.121 176.300 -0.210 0.000 1.157 112 D CA 0.317 54.219 54.000 -0.163 0.000 0.828 112 D CB 0.138 40.890 40.800 -0.080 0.000 0.974 112 D HN 0.514 nan 8.370 nan 0.000 0.498 113 C N 1.309 120.488 119.300 -0.202 0.000 2.319 113 C HA 0.417 4.878 4.460 0.000 0.000 0.323 113 C C -0.332 174.555 174.990 -0.171 0.000 1.277 113 C CA -0.738 58.193 59.018 -0.144 0.000 1.517 113 C CB -1.045 26.660 27.740 -0.059 0.000 2.206 113 C HN 0.157 nan 8.230 nan 0.000 0.486 114 Y N 5.309 125.611 120.300 0.004 0.000 2.346 114 Y HA 0.533 5.083 4.550 0.000 0.000 0.330 114 Y C 0.741 176.621 175.900 -0.033 0.000 1.178 114 Y CA 0.002 58.138 58.100 0.061 0.000 1.331 114 Y CB 0.550 39.134 38.460 0.206 0.000 1.253 114 Y HN 0.464 nan 8.280 nan 0.000 0.529 115 I N 4.107 124.816 120.570 0.231 0.000 2.436 115 I HA 0.237 4.408 4.170 0.000 0.000 0.289 115 I C -1.288 175.020 176.117 0.318 0.000 1.010 115 I CA -1.042 60.328 61.300 0.117 0.000 1.098 115 I CB 1.054 39.114 38.000 0.100 0.000 1.266 115 I HN 0.405 nan 8.210 nan 0.000 0.434 116 Y N 3.888 124.267 120.300 0.132 0.000 2.341 116 Y HA 0.402 4.952 4.550 0.000 0.000 0.337 116 Y C 0.244 176.172 175.900 0.047 0.000 1.014 116 Y CA -1.677 56.476 58.100 0.088 0.000 1.111 116 Y CB 1.089 39.626 38.460 0.129 0.000 1.194 116 Y HN 0.494 nan 8.280 nan 0.000 0.462 117 E N 4.381 124.670 120.200 0.147 0.000 2.101 117 E HA 0.479 4.829 4.350 0.000 0.000 0.260 117 E C -1.360 175.228 176.600 -0.020 0.000 0.897 117 E CA -0.210 56.223 56.400 0.055 0.000 0.744 117 E CB 0.465 30.171 29.700 0.010 0.000 1.140 117 E HN 0.661 nan 8.360 nan 0.000 0.419 118 I N 3.304 123.885 120.570 0.018 0.000 2.493 118 I HA 0.447 4.617 4.170 0.000 0.000 0.298 118 I C -0.125 175.967 176.117 -0.042 0.000 0.998 118 I CA -0.953 60.318 61.300 -0.049 0.000 1.137 118 I CB 1.724 39.748 38.000 0.040 0.000 1.310 118 I HN 0.315 nan 8.210 nan 0.000 0.445 119 R N 5.287 125.734 120.500 -0.088 0.000 2.621 119 R HA 0.601 4.941 4.340 0.000 0.000 0.292 119 R C -2.040 174.265 176.300 0.008 0.000 0.969 119 R CA -0.591 55.474 56.100 -0.059 0.000 0.887 119 R CB 1.287 31.528 30.300 -0.098 0.000 1.180 119 R HN 0.499 nan 8.270 nan 0.000 0.450 120 F N 2.507 122.377 119.950 -0.135 0.000 2.585 120 F HA 0.434 4.962 4.527 0.001 0.000 0.319 120 F C -1.549 174.215 175.800 -0.060 0.000 1.165 120 F CA -0.493 57.461 58.000 -0.078 0.000 0.949 120 F CB 1.996 40.988 39.000 -0.013 0.000 1.218 120 F HN 0.651 nan 8.300 nan 0.000 0.453 121 D N 4.048 124.187 120.400 -0.436 0.000 2.575 121 D HA 0.516 5.156 4.640 0.000 0.000 0.250 121 D C -0.441 175.676 176.300 -0.305 0.000 1.279 121 D CA -0.326 53.537 54.000 -0.227 0.000 0.925 121 D CB 1.951 42.666 40.800 -0.141 0.000 1.261 121 D HN 0.724 nan 8.370 nan 0.000 0.567 122 G N 0.757 109.501 108.800 -0.093 0.000 2.416 122 G HA2 0.655 4.615 3.960 0.000 0.000 0.329 122 G HA3 0.655 4.615 3.960 0.000 0.000 0.329 122 G C -0.384 174.569 174.900 0.089 0.000 1.173 122 G CA -0.728 44.399 45.100 0.044 0.000 0.929 122 G HN 0.455 nan 8.290 nan 0.000 0.475 123 V N -0.484 119.407 119.914 -0.038 0.000 3.130 123 V HA 0.688 4.808 4.120 0.000 0.000 0.310 123 V C 0.230 176.205 176.094 -0.197 0.000 1.158 123 V CA -1.205 61.067 62.300 -0.047 0.000 1.029 123 V CB 1.842 33.633 31.823 -0.052 0.000 1.057 123 V HN 0.734 nan 8.190 nan 0.000 0.436 124 N N -0.612 118.033 118.700 -0.092 0.000 2.741 124 N HA -0.187 4.553 4.740 0.000 0.000 0.250 124 N C -0.764 174.654 175.510 -0.153 0.000 1.115 124 N CA 1.118 54.102 53.050 -0.111 0.000 0.724 124 N CB -1.498 36.911 38.487 -0.130 0.000 1.090 124 N HN 0.738 nan 8.380 nan 0.000 0.558 125 F N 1.213 121.167 119.950 0.008 0.000 2.445 125 F HA 0.298 4.826 4.527 0.001 0.000 0.359 125 F C -1.391 174.407 175.800 -0.004 0.000 1.101 125 F CA -1.859 56.137 58.000 -0.007 0.000 1.177 125 F CB 0.489 39.462 39.000 -0.046 0.000 1.110 125 F HN -0.145 nan 8.300 nan 0.000 0.522 126 P HA 0.078 nan 4.420 nan 0.000 0.268 126 P C 0.090 177.435 177.300 0.073 0.000 1.204 126 P CA 0.085 63.240 63.100 0.093 0.000 0.768 126 P CB 0.996 32.737 31.700 0.068 0.000 0.842 127 A N 3.837 126.686 122.820 0.048 0.000 1.978 127 A HA -0.220 4.100 4.320 0.000 0.000 0.220 127 A C 1.474 179.056 177.584 -0.003 0.000 1.170 127 A CA 2.018 54.068 52.037 0.023 0.000 0.636 127 A CB -1.147 17.865 19.000 0.019 0.000 0.810 127 A HN 0.717 nan 8.150 nan 0.000 0.448 128 N N -0.313 118.385 118.700 -0.003 0.000 2.322 128 N HA 0.245 4.985 4.740 0.000 0.000 0.194 128 N C 0.702 176.186 175.510 -0.044 0.000 1.126 128 N CA 0.533 53.569 53.050 -0.023 0.000 0.845 128 N CB -0.534 37.944 38.487 -0.014 0.000 0.976 128 N HN 0.286 nan 8.380 nan 0.000 0.475 129 G N 0.874 109.648 108.800 -0.043 0.000 2.599 129 G HA2 0.253 4.214 3.960 0.000 0.000 0.264 129 G HA3 0.253 4.214 3.960 0.000 0.000 0.264 129 G C -1.341 173.448 174.900 -0.185 0.000 1.200 129 G CA -1.244 43.797 45.100 -0.097 0.000 0.896 129 G HN 0.018 nan 8.290 nan 0.000 0.536 130 P HA -0.075 nan 4.420 nan 0.000 0.222 130 P C 1.750 178.850 177.300 -0.333 0.000 1.147 130 P CA 0.538 63.418 63.100 -0.366 0.000 0.790 130 P CB 0.249 31.615 31.700 -0.557 0.000 0.780 131 V N -0.037 119.664 119.914 -0.354 0.000 2.302 131 V HA -0.145 3.975 4.120 0.000 0.000 0.243 131 V C 2.609 178.545 176.094 -0.263 0.000 1.036 131 V CA 1.598 63.679 62.300 -0.365 0.000 1.020 131 V CB -0.988 30.434 31.823 -0.668 0.000 0.657 131 V HN 0.007 nan 8.190 nan 0.000 0.453 132 M N -0.477 119.007 119.600 -0.193 0.000 2.394 132 M HA -0.042 4.438 4.480 0.000 0.000 0.264 132 M C 1.879 178.115 176.300 -0.106 0.000 1.073 132 M CA 1.243 56.478 55.300 -0.109 0.000 1.111 132 M CB -1.015 31.556 32.600 -0.047 0.000 1.401 132 M HN 0.414 nan 8.290 nan 0.000 0.448 133 Q N 0.315 120.040 119.800 -0.124 0.000 2.319 133 Q HA 0.089 4.429 4.340 0.000 0.000 0.202 133 Q C -0.317 175.608 176.000 -0.126 0.000 0.896 133 Q CA -0.154 55.583 55.803 -0.110 0.000 0.942 133 Q CB 0.311 28.990 28.738 -0.099 0.000 1.083 133 Q HN 0.394 nan 8.270 nan 0.000 0.510 134 K N 0.885 121.188 120.400 -0.162 0.000 3.419 134 K HA -0.216 4.104 4.320 0.000 0.000 0.272 134 K C -0.033 176.478 176.600 -0.149 0.000 0.973 134 K CA 0.370 56.549 56.287 -0.180 0.000 0.749 134 K CB -0.853 31.537 32.500 -0.184 0.000 1.403 134 K HN 0.248 nan 8.250 nan 0.000 0.456 135 R N 0.316 120.719 120.500 -0.161 0.000 2.507 135 R HA 0.016 4.356 4.340 0.000 0.000 0.298 135 R C 0.490 176.707 176.300 -0.137 0.000 0.999 135 R CA 0.362 56.381 56.100 -0.134 0.000 1.082 135 R CB 0.632 30.850 30.300 -0.135 0.000 1.246 135 R HN 0.444 nan 8.270 nan 0.000 0.553 136 T N -3.169 111.293 114.554 -0.154 0.000 2.909 136 T HA 0.294 4.645 4.350 0.000 0.000 0.286 136 T C 1.150 175.787 174.700 -0.105 0.000 1.002 136 T CA -0.740 61.272 62.100 -0.146 0.000 1.074 136 T CB 2.137 70.890 68.868 -0.191 0.000 0.984 136 T HN -0.217 nan 8.240 nan 0.000 0.495 137 V N 1.748 121.612 119.914 -0.083 0.000 2.627 137 V HA 0.344 4.464 4.120 0.000 0.000 0.239 137 V C 0.620 176.716 176.094 0.003 0.000 1.077 137 V CA 1.088 63.372 62.300 -0.026 0.000 1.103 137 V CB -0.526 31.287 31.823 -0.016 0.000 0.802 137 V HN 1.163 nan 8.190 nan 0.000 0.482 138 K N -1.874 118.517 120.400 -0.016 0.000 2.711 138 K HA 0.215 4.535 4.320 0.000 0.000 0.294 138 K C -2.142 174.495 176.600 0.061 0.000 1.037 138 K CA -0.856 55.462 56.287 0.052 0.000 0.858 138 K CB 0.554 33.150 32.500 0.159 0.000 1.521 138 K HN 0.011 nan 8.250 nan 0.000 0.386 139 W N 1.775 123.190 121.300 0.191 0.000 2.316 139 W HA 0.263 4.923 4.660 0.000 0.000 0.321 139 W C 0.402 177.016 176.519 0.159 0.000 1.203 139 W CA -0.256 57.193 57.345 0.173 0.000 1.214 139 W CB 0.966 30.523 29.460 0.162 0.000 1.169 139 W HN 0.323 nan 8.180 nan 0.000 0.561 140 E N 2.889 123.323 120.200 0.390 0.000 2.374 140 E HA 0.209 4.559 4.350 0.000 0.000 0.260 140 E C -1.966 174.689 176.600 0.091 0.000 1.101 140 E CA -1.671 54.843 56.400 0.190 0.000 0.907 140 E CB -0.101 29.672 29.700 0.122 0.000 1.014 140 E HN 0.024 nan 8.360 nan 0.000 0.427 141 P HA 0.020 nan 4.420 nan 0.000 0.271 141 P C -0.580 176.686 177.300 -0.057 0.000 1.233 141 P CA 0.144 63.146 63.100 -0.163 0.000 0.789 141 P CB 0.635 32.112 31.700 -0.371 0.000 0.951 142 S N -1.252 114.439 115.700 -0.016 0.000 2.671 142 S HA 0.704 5.174 4.470 0.000 0.000 0.277 142 S C -1.220 173.401 174.600 0.036 0.000 1.165 142 S CA -0.645 57.538 58.200 -0.028 0.000 0.822 142 S CB 1.203 64.335 63.200 -0.112 0.000 1.150 142 S HN 0.236 nan 8.310 nan 0.000 0.479 143 T N 1.303 115.875 114.554 0.031 0.000 2.906 143 T HA 0.461 4.812 4.350 0.000 0.000 0.302 143 T C -0.929 173.829 174.700 0.097 0.000 1.002 143 T CA -0.437 61.715 62.100 0.087 0.000 0.988 143 T CB 1.191 70.101 68.868 0.069 0.000 0.972 143 T HN 0.703 nan 8.240 nan 0.000 0.447 144 E N 2.511 122.791 120.200 0.134 0.000 2.301 144 E HA 0.338 4.688 4.350 0.000 0.000 0.275 144 E C -0.771 175.847 176.600 0.031 0.000 1.030 144 E CA -0.771 55.676 56.400 0.079 0.000 0.852 144 E CB 0.563 30.352 29.700 0.147 0.000 1.060 144 E HN 0.156 nan 8.360 nan 0.000 0.401 145 K N 3.620 124.016 120.400 -0.007 0.000 2.293 145 K HA 0.342 4.662 4.320 0.000 0.000 0.267 145 K C -1.193 175.227 176.600 -0.301 0.000 1.010 145 K CA -0.381 55.805 56.287 -0.168 0.000 0.875 145 K CB 0.969 33.489 32.500 0.034 0.000 1.106 145 K HN 0.329 nan 8.250 nan 0.000 0.450 146 L N 4.816 125.634 121.223 -0.675 0.000 2.329 146 L HA 0.585 4.925 4.340 0.000 0.000 0.279 146 L C -0.874 175.620 176.870 -0.628 0.000 1.014 146 L CA -0.785 53.689 54.840 -0.610 0.000 0.814 146 L CB 0.651 42.276 42.059 -0.723 0.000 1.257 146 L HN 0.562 nan 8.230 nan 0.000 0.424 147 Y N 0.359 120.405 120.300 -0.424 0.000 2.581 147 Y HA 0.747 5.298 4.550 0.000 0.000 0.337 147 Y C -0.957 174.865 175.900 -0.129 0.000 1.108 147 Y CA -1.626 56.327 58.100 -0.245 0.000 1.033 147 Y CB 0.656 39.066 38.460 -0.084 0.000 1.318 147 Y HN 0.172 nan 8.280 nan 0.000 0.459 148 V N 3.073 122.990 119.914 0.004 0.000 2.649 148 V HA 0.582 4.702 4.120 0.000 0.000 0.292 148 V C -0.292 175.827 176.094 0.042 0.000 1.055 148 V CA -0.130 62.132 62.300 -0.063 0.000 1.023 148 V CB 1.165 32.968 31.823 -0.033 0.000 0.992 148 V HN 0.764 nan 8.190 nan 0.000 0.480 149 R N 3.114 123.598 120.500 -0.028 0.000 2.512 149 R HA 0.360 4.700 4.340 0.000 0.000 0.291 149 R C -0.902 175.398 176.300 -0.001 0.000 1.097 149 R CA -0.390 55.730 56.100 0.033 0.000 0.940 149 R CB 0.526 30.856 30.300 0.050 0.000 1.198 149 R HN 0.722 nan 8.270 nan 0.000 0.429 150 D N 3.982 124.392 120.400 0.015 0.000 2.689 150 D HA -0.178 4.462 4.640 0.000 0.000 0.237 150 D C 0.758 177.060 176.300 0.002 0.000 1.148 150 D CA 2.174 56.180 54.000 0.009 0.000 0.656 150 D CB -1.111 39.694 40.800 0.008 0.000 1.050 150 D HN 1.096 nan 8.370 nan 0.000 0.426 151 G N -2.390 106.410 108.800 0.000 0.000 2.212 151 G HA2 -0.258 3.702 3.960 0.000 0.000 0.266 151 G HA3 -0.258 3.702 3.960 0.000 0.000 0.266 151 G C 0.510 175.412 174.900 0.003 0.000 0.978 151 G CA 1.255 46.358 45.100 0.005 0.000 0.632 151 G HN 1.299 nan 8.290 nan 0.000 0.537 152 V N -2.635 117.258 119.914 -0.035 0.000 3.158 152 V HA 0.929 5.049 4.120 0.000 0.000 0.315 152 V C 0.111 176.067 176.094 -0.229 0.000 1.148 152 V CA -1.430 60.827 62.300 -0.071 0.000 1.042 152 V CB 1.986 33.802 31.823 -0.011 0.000 1.101 152 V HN 0.706 nan 8.190 nan 0.000 0.448 153 L N 1.920 122.915 121.223 -0.380 0.000 2.309 153 L HA 0.679 5.020 4.340 0.000 0.000 0.282 153 L C -0.185 176.550 176.870 -0.225 0.000 1.036 153 L CA -0.128 54.443 54.840 -0.449 0.000 0.806 153 L CB 1.154 42.679 42.059 -0.890 0.000 1.220 153 L HN 0.740 nan 8.230 nan 0.000 0.429 154 K N 3.260 123.402 120.400 -0.430 0.000 2.208 154 K HA 0.819 5.139 4.320 0.000 0.000 0.247 154 K C -0.529 175.813 176.600 -0.430 0.000 0.953 154 K CA -0.678 55.289 56.287 -0.533 0.000 0.837 154 K CB 2.006 33.884 32.500 -1.036 0.000 1.131 154 K HN 0.789 nan 8.250 nan 0.000 0.431 155 G N 1.970 110.651 108.800 -0.198 0.000 2.744 155 G HA2 0.418 4.378 3.960 0.000 0.000 0.286 155 G HA3 0.418 4.378 3.960 0.000 0.000 0.286 155 G C -1.357 173.532 174.900 -0.018 0.000 1.497 155 G CA -0.459 44.632 45.100 -0.016 0.000 1.070 155 G HN 0.332 nan 8.290 nan 0.000 0.539 156 D N 0.373 120.802 120.400 0.048 0.000 2.350 156 D HA 0.657 5.298 4.640 0.000 0.000 0.245 156 D C -0.746 175.569 176.300 0.025 0.000 1.036 156 D CA -0.410 53.632 54.000 0.070 0.000 0.848 156 D CB 2.820 43.708 40.800 0.147 0.000 1.307 156 D HN 0.398 nan 8.370 nan 0.000 0.469 157 V N 1.531 121.429 119.914 -0.028 0.000 2.891 157 V HA 0.343 4.463 4.120 0.000 0.000 0.304 157 V C -1.449 174.510 176.094 -0.224 0.000 1.171 157 V CA -0.761 61.457 62.300 -0.136 0.000 0.943 157 V CB 2.070 33.746 31.823 -0.244 0.000 1.037 157 V HN 0.500 nan 8.190 nan 0.000 0.427 158 N N 7.046 125.642 118.700 -0.174 0.000 2.406 158 N HA 0.479 5.219 4.740 0.000 0.000 0.251 158 N C -0.464 174.902 175.510 -0.240 0.000 1.069 158 N CA -0.402 52.547 53.050 -0.168 0.000 0.947 158 N CB 0.633 39.068 38.487 -0.087 0.000 1.111 158 N HN 0.545 nan 8.380 nan 0.000 0.497 159 M N 1.774 121.180 119.600 -0.322 0.000 2.598 159 M HA 0.662 5.142 4.480 0.000 0.000 0.317 159 M C -0.422 175.927 176.300 0.081 0.000 1.201 159 M CA -0.841 54.297 55.300 -0.271 0.000 0.971 159 M CB 1.660 33.780 32.600 -0.800 0.000 1.657 159 M HN 0.430 nan 8.290 nan 0.000 0.470 160 A N 2.497 125.504 122.820 0.311 0.000 2.459 160 A HA 0.760 5.080 4.320 0.000 0.000 0.296 160 A C -1.541 176.276 177.584 0.388 0.000 1.039 160 A CA -0.648 51.575 52.037 0.310 0.000 0.698 160 A CB 1.328 20.415 19.000 0.145 0.000 1.261 160 A HN 0.797 nan 8.150 nan 0.000 0.405 161 L N 2.587 123.932 121.223 0.203 0.000 2.282 161 L HA 0.453 4.793 4.340 0.000 0.000 0.288 161 L C 0.874 177.798 176.870 0.089 0.000 1.033 161 L CA -0.530 54.305 54.840 -0.009 0.000 0.807 161 L CB 1.925 43.848 42.059 -0.227 0.000 1.209 161 L HN 0.868 nan 8.230 nan 0.000 0.423 162 S N 3.981 119.687 115.700 0.010 0.000 2.564 162 S HA 0.530 5.000 4.470 0.000 0.000 0.278 162 S C -0.318 174.173 174.600 -0.181 0.000 1.333 162 S CA -0.748 57.289 58.200 -0.272 0.000 1.048 162 S CB 0.826 63.926 63.200 -0.167 0.000 0.900 162 S HN 0.428 nan 8.310 nan 0.000 0.505 163 L N 1.784 122.877 121.223 -0.217 0.000 2.334 163 L HA 0.418 4.758 4.340 0.000 0.000 0.272 163 L C 1.777 178.582 176.870 -0.108 0.000 1.020 163 L CA -0.699 54.062 54.840 -0.132 0.000 0.812 163 L CB 1.137 43.133 42.059 -0.106 0.000 1.264 163 L HN 0.864 nan 8.230 nan 0.000 0.439 164 E N 1.913 122.061 120.200 -0.085 0.000 2.070 164 E HA -0.200 4.150 4.350 0.000 0.000 0.197 164 E C 1.622 178.191 176.600 -0.052 0.000 1.004 164 E CA 1.688 58.051 56.400 -0.060 0.000 0.805 164 E CB 0.025 29.692 29.700 -0.055 0.000 0.744 164 E HN 0.912 nan 8.360 nan 0.000 0.451 165 G N -0.592 108.175 108.800 -0.055 0.000 3.026 165 G HA2 0.339 4.300 3.960 0.000 0.000 0.208 165 G HA3 0.339 4.300 3.960 0.000 0.000 0.208 165 G C 0.358 175.234 174.900 -0.040 0.000 1.169 165 G CA 0.324 45.399 45.100 -0.041 0.000 0.788 165 G HN 0.577 nan 8.290 nan 0.000 0.533 166 G N -1.972 106.792 108.800 -0.061 0.000 2.619 166 G HA2 0.509 4.469 3.960 0.000 0.000 0.686 166 G HA3 0.509 4.469 3.960 0.000 0.000 0.686 166 G C 0.385 175.237 174.900 -0.080 0.000 1.256 166 G CA -0.029 45.031 45.100 -0.066 0.000 0.826 166 G HN 2.147 nan 8.290 nan 0.000 0.619 167 G N -0.192 108.553 108.800 -0.093 0.000 2.728 167 G HA2 0.386 4.346 3.960 0.000 0.000 0.294 167 G HA3 0.386 4.346 3.960 0.000 0.000 0.294 167 G C -0.494 174.270 174.900 -0.227 0.000 1.342 167 G CA 0.725 45.807 45.100 -0.031 0.000 0.866 167 G HN 2.122 nan 8.290 nan 0.000 0.534 168 H N -1.813 117.304 119.070 0.078 0.000 2.894 168 H HA 0.670 5.226 4.556 0.001 0.000 0.368 168 H C -1.051 174.391 175.328 0.191 0.000 1.181 168 H CA -0.396 55.720 56.048 0.112 0.000 1.146 168 H CB 1.889 31.706 29.762 0.091 0.000 1.839 168 H HN 0.777 nan 8.280 nan 0.000 0.557 169 Y N 1.764 122.166 120.300 0.170 0.000 2.338 169 Y HA 0.409 4.959 4.550 0.001 0.000 0.328 169 Y C -0.887 175.142 175.900 0.215 0.000 0.965 169 Y CA -0.982 57.212 58.100 0.156 0.000 1.208 169 Y CB 0.595 39.115 38.460 0.102 0.000 1.132 169 Y HN 0.480 nan 8.280 nan 0.000 0.469 170 R N 3.992 124.489 120.500 -0.006 0.000 2.500 170 R HA 0.555 4.895 4.340 0.000 0.000 0.275 170 R C -1.063 175.119 176.300 -0.198 0.000 1.051 170 R CA -0.347 55.718 56.100 -0.057 0.000 1.088 170 R CB 1.322 31.620 30.300 -0.004 0.000 1.063 170 R HN 0.794 nan 8.270 nan 0.000 0.511 171 C N 1.713 120.935 119.300 -0.130 0.000 2.782 171 C HA 0.359 4.819 4.460 0.000 0.000 0.328 171 C C -1.584 173.328 174.990 -0.130 0.000 1.145 171 C CA -0.677 58.189 59.018 -0.254 0.000 1.358 171 C CB 1.595 29.063 27.740 -0.453 0.000 1.841 171 C HN 0.708 nan 8.230 nan 0.000 0.477 172 D N 3.940 124.297 120.400 -0.071 0.000 2.256 172 D HA 0.545 5.185 4.640 0.000 0.000 0.240 172 D C -0.740 175.669 176.300 0.182 0.000 1.062 172 D CA 0.041 54.040 54.000 -0.001 0.000 0.832 172 D CB 0.996 41.786 40.800 -0.017 0.000 1.135 172 D HN 0.327 nan 8.370 nan 0.000 0.484 173 F N 1.438 121.281 119.950 -0.177 0.000 2.421 173 F HA 0.424 4.951 4.527 0.000 0.000 0.337 173 F C 0.755 176.471 175.800 -0.141 0.000 1.105 173 F CA -0.809 57.079 58.000 -0.187 0.000 1.049 173 F CB 1.237 40.092 39.000 -0.242 0.000 1.139 173 F HN -0.080 nan 8.300 nan 0.000 0.479 174 K N 2.191 122.601 120.400 0.016 0.000 2.640 174 K HA 0.450 4.770 4.320 0.000 0.000 0.245 174 K C -1.003 175.522 176.600 -0.125 0.000 0.962 174 K CA -0.452 55.816 56.287 -0.032 0.000 0.896 174 K CB 1.982 34.469 32.500 -0.021 0.000 1.147 174 K HN 0.551 nan 8.250 nan 0.000 0.445 175 T N 1.134 115.568 114.554 -0.200 0.000 2.888 175 T HA 0.395 4.745 4.350 0.000 0.000 0.284 175 T C -0.329 174.107 174.700 -0.440 0.000 1.017 175 T CA -0.485 61.386 62.100 -0.381 0.000 1.022 175 T CB 1.690 70.160 68.868 -0.663 0.000 1.013 175 T HN 0.271 nan 8.240 nan 0.000 0.465 176 T N 2.876 117.197 114.554 -0.389 0.000 2.809 176 T HA 0.495 4.845 4.350 0.000 0.000 0.284 176 T C -1.244 173.332 174.700 -0.206 0.000 0.992 176 T CA -0.480 61.465 62.100 -0.259 0.000 0.957 176 T CB 0.283 69.090 68.868 -0.102 0.000 0.942 176 T HN 0.399 nan 8.240 nan 0.000 0.439 177 Y N 2.071 122.438 120.300 0.111 0.000 2.341 177 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 177 Y C 0.659 176.715 175.900 0.262 0.000 1.014 177 Y CA -0.995 57.291 58.100 0.311 0.000 1.111 177 Y CB 1.317 39.969 38.460 0.319 0.000 1.194 177 Y HN 0.333 nan 8.280 nan 0.000 0.462 178 K N 2.521 123.235 120.400 0.523 0.000 2.604 178 K HA 0.675 4.995 4.320 0.000 0.000 0.247 178 K C -0.760 176.039 176.600 0.332 0.000 0.956 178 K CA -0.714 55.790 56.287 0.362 0.000 0.896 178 K CB 1.780 34.400 32.500 0.199 0.000 1.131 178 K HN 0.756 nan 8.250 nan 0.000 0.440 179 A N 2.514 125.466 122.820 0.219 0.000 2.445 179 A HA 0.090 4.410 4.320 0.000 0.000 0.242 179 A C 0.909 178.479 177.584 -0.023 0.000 1.075 179 A CA -0.103 51.890 52.037 -0.073 0.000 0.777 179 A CB 0.348 19.044 19.000 -0.507 0.000 1.013 179 A HN 0.610 nan 8.150 nan 0.000 0.493 180 K N 0.731 121.100 120.400 -0.052 0.000 2.288 180 K HA -0.060 4.261 4.320 0.000 0.000 0.201 180 K C 0.718 177.287 176.600 -0.053 0.000 1.048 180 K CA 1.457 57.721 56.287 -0.040 0.000 0.956 180 K CB -0.257 32.213 32.500 -0.049 0.000 0.746 180 K HN 0.864 nan 8.250 nan 0.000 0.461 181 K N -1.016 119.330 120.400 -0.091 0.000 2.378 181 K HA 0.393 4.713 4.320 0.000 0.000 0.244 181 K C -0.396 176.146 176.600 -0.096 0.000 1.039 181 K CA -0.873 55.366 56.287 -0.080 0.000 0.863 181 K CB 1.431 33.882 32.500 -0.083 0.000 1.326 181 K HN -0.343 nan 8.250 nan 0.000 0.460 182 V N 1.818 121.689 119.914 -0.070 0.000 2.572 182 V HA 0.229 4.349 4.120 0.000 0.000 0.291 182 V C 0.153 176.187 176.094 -0.101 0.000 1.039 182 V CA -0.264 61.997 62.300 -0.064 0.000 1.055 182 V CB 0.647 32.448 31.823 -0.037 0.000 0.969 182 V HN 0.616 nan 8.190 nan 0.000 0.482 183 V N 2.370 122.213 119.914 -0.118 0.000 3.160 183 V HA 0.591 4.711 4.120 0.000 0.000 0.310 183 V C -0.457 175.592 176.094 -0.076 0.000 1.181 183 V CA -1.133 61.074 62.300 -0.156 0.000 1.047 183 V CB 1.807 33.421 31.823 -0.348 0.000 1.068 183 V HN 0.809 nan 8.190 nan 0.000 0.441 184 Q N 1.102 120.858 119.800 -0.074 0.000 2.311 184 Q HA 0.449 4.789 4.340 0.000 0.000 0.272 184 Q C -1.090 174.916 176.000 0.010 0.000 1.012 184 Q CA -0.252 55.532 55.803 -0.032 0.000 0.891 184 Q CB 0.844 29.556 28.738 -0.043 0.000 1.201 184 Q HN 0.752 nan 8.270 nan 0.000 0.391 185 L N 7.125 128.363 121.223 0.024 0.000 2.312 185 L HA 0.505 4.845 4.340 0.000 0.000 0.281 185 L C -1.832 175.033 176.870 -0.009 0.000 1.070 185 L CA -2.065 52.791 54.840 0.027 0.000 0.805 185 L CB 0.964 43.028 42.059 0.008 0.000 1.174 185 L HN 0.677 nan 8.230 nan 0.000 0.434 186 P HA 0.232 nan 4.420 nan 0.000 0.278 186 P C -1.193 176.128 177.300 0.034 0.000 1.258 186 P CA -0.617 62.467 63.100 -0.028 0.000 0.811 186 P CB 1.314 32.968 31.700 -0.077 0.000 1.063 187 D N -0.486 119.949 120.400 0.058 0.000 2.411 187 D HA 0.115 4.755 4.640 0.000 0.000 0.251 187 D C -0.160 176.258 176.300 0.197 0.000 1.201 187 D CA -0.117 53.949 54.000 0.110 0.000 0.996 187 D CB 0.053 40.908 40.800 0.092 0.000 1.101 187 D HN 0.334 nan 8.370 nan 0.000 0.504 188 Y N 1.990 122.312 120.300 0.037 0.000 2.805 188 Y HA -0.036 4.515 4.550 0.001 0.000 0.331 188 Y C 0.753 176.570 175.900 -0.138 0.000 1.241 188 Y CA 0.899 58.964 58.100 -0.057 0.000 1.546 188 Y CB -0.054 38.343 38.460 -0.105 0.000 1.248 188 Y HN 0.349 nan 8.280 nan 0.000 0.559 189 H N 3.571 122.263 119.070 -0.629 0.000 2.984 189 H HA 0.508 5.064 4.556 0.000 0.000 0.277 189 H C -1.933 172.750 175.328 -1.076 0.000 1.502 189 H CA -1.315 54.323 56.048 -0.683 0.000 1.195 189 H CB 0.825 30.434 29.762 -0.255 0.000 1.866 189 H HN 0.474 nan 8.280 nan 0.000 0.594 190 F N -0.700 119.053 119.950 -0.328 0.000 2.603 190 F HA 0.598 5.126 4.527 0.000 0.000 0.317 190 F C -0.505 174.954 175.800 -0.568 0.000 1.066 190 F CA -1.079 56.627 58.000 -0.490 0.000 0.941 190 F CB 2.420 41.134 39.000 -0.477 0.000 1.291 190 F HN 0.282 nan 8.300 nan 0.000 0.472 191 V N 1.534 121.324 119.914 -0.208 0.000 2.524 191 V HA 0.311 4.431 4.120 0.000 0.000 0.297 191 V C -1.147 174.827 176.094 -0.200 0.000 1.035 191 V CA -0.813 61.320 62.300 -0.278 0.000 0.867 191 V CB 1.672 33.306 31.823 -0.315 0.000 1.004 191 V HN 0.612 nan 8.190 nan 0.000 0.426 192 D N 3.465 123.803 120.400 -0.102 0.000 2.304 192 D HA 0.443 5.083 4.640 0.000 0.000 0.250 192 D C -0.219 175.946 176.300 -0.225 0.000 1.107 192 D CA 0.146 54.123 54.000 -0.039 0.000 0.885 192 D CB 0.718 41.529 40.800 0.020 0.000 1.192 192 D HN 0.521 nan 8.370 nan 0.000 0.436 193 H N 0.653 119.708 119.070 -0.024 0.000 2.865 193 H HA 0.377 4.934 4.556 0.000 0.000 0.372 193 H C -0.763 174.615 175.328 0.085 0.000 1.173 193 H CA -0.506 55.546 56.048 0.006 0.000 1.147 193 H CB 2.271 32.022 29.762 -0.018 0.000 1.805 193 H HN 0.510 nan 8.280 nan 0.000 0.553 194 H N 1.539 120.709 119.070 0.168 0.000 3.287 194 H HA 0.270 4.826 4.556 0.000 0.000 0.329 194 H C -1.362 174.082 175.328 0.193 0.000 1.130 194 H CA -0.340 55.801 56.048 0.154 0.000 1.593 194 H CB 1.239 31.078 29.762 0.129 0.000 1.916 194 H HN 0.460 nan 8.280 nan 0.000 0.503 195 I N 4.375 125.167 120.570 0.369 0.000 2.392 195 I HA 0.341 4.511 4.170 0.000 0.000 0.295 195 I C -0.999 175.274 176.117 0.259 0.000 0.985 195 I CA -0.209 61.250 61.300 0.264 0.000 1.221 195 I CB 1.121 39.267 38.000 0.243 0.000 1.366 195 I HN 0.681 nan 8.210 nan 0.000 0.467 196 E N 7.114 127.422 120.200 0.180 0.000 2.321 196 E HA 0.391 4.741 4.350 0.000 0.000 0.278 196 E C -1.234 175.462 176.600 0.160 0.000 0.902 196 E CA -0.639 55.846 56.400 0.142 0.000 0.758 196 E CB 2.631 32.312 29.700 -0.032 0.000 1.213 196 E HN 0.499 nan 8.360 nan 0.000 0.426 197 I N 3.818 124.498 120.570 0.183 0.000 2.322 197 I HA 0.056 4.226 4.170 0.000 0.000 0.292 197 I C 1.226 177.391 176.117 0.080 0.000 1.060 197 I CA -0.200 61.204 61.300 0.172 0.000 1.309 197 I CB 0.514 38.646 38.000 0.220 0.000 1.415 197 I HN 0.375 nan 8.210 nan 0.000 0.492 198 K N 3.761 124.158 120.400 -0.005 0.000 2.167 198 K HA 0.055 4.375 4.320 0.000 0.000 0.203 198 K C 0.620 177.174 176.600 -0.076 0.000 1.052 198 K CA 0.601 56.818 56.287 -0.118 0.000 0.956 198 K CB 0.112 32.409 32.500 -0.338 0.000 0.735 198 K HN 0.747 nan 8.250 nan 0.000 0.451 199 S N -0.198 115.476 115.700 -0.043 0.000 2.588 199 S HA 0.573 5.043 4.470 0.000 0.000 0.269 199 S C -1.174 173.372 174.600 -0.090 0.000 1.157 199 S CA -0.942 57.187 58.200 -0.118 0.000 0.824 199 S CB 1.792 64.918 63.200 -0.123 0.000 1.126 199 S HN 0.472 nan 8.310 nan 0.000 0.464 200 H N -1.577 117.345 119.070 -0.246 0.000 2.984 200 H HA 0.604 5.160 4.556 -0.000 0.000 0.298 200 H C -1.824 173.274 175.328 -0.383 0.000 1.378 200 H CA -0.687 55.135 56.048 -0.378 0.000 1.241 200 H CB -0.057 29.315 29.762 -0.650 0.000 1.894 200 H HN 0.664 nan 8.280 nan 0.000 0.511 201 D N 0.614 120.883 120.400 -0.219 0.000 2.423 201 D HA 0.163 4.804 4.640 0.000 0.000 0.255 201 D C 1.160 177.380 176.300 -0.132 0.000 1.174 201 D CA -0.866 53.020 54.000 -0.191 0.000 1.008 201 D CB 1.176 41.903 40.800 -0.122 0.000 1.101 201 D HN 0.566 nan 8.370 nan 0.000 0.516 202 K N -0.028 120.311 120.400 -0.101 0.000 2.032 202 K HA -0.234 4.087 4.320 0.000 0.000 0.218 202 K C 0.901 177.511 176.600 0.017 0.000 1.054 202 K CA 2.365 58.628 56.287 -0.040 0.000 0.941 202 K CB -0.611 31.872 32.500 -0.028 0.000 0.720 202 K HN 0.652 nan 8.250 nan 0.000 0.449 203 D N -1.929 118.485 120.400 0.023 0.000 2.358 203 D HA -0.054 4.586 4.640 0.000 0.000 0.224 203 D C -0.373 176.035 176.300 0.180 0.000 1.123 203 D CA -0.357 53.701 54.000 0.096 0.000 0.833 203 D CB -0.443 40.374 40.800 0.029 0.000 0.946 203 D HN 0.336 nan 8.370 nan 0.000 0.505 204 Y N -0.271 119.962 120.300 -0.111 0.000 4.177 204 Y HA -0.309 4.241 4.550 -0.000 0.000 0.227 204 Y C 1.718 177.509 175.900 -0.183 0.000 1.154 204 Y CA 0.511 58.463 58.100 -0.247 0.000 1.887 204 Y CB -2.697 35.514 38.460 -0.416 0.000 1.594 204 Y HN 0.029 nan 8.280 nan 0.000 0.668 205 S N -0.531 115.170 115.700 0.003 0.000 2.419 205 S HA -0.067 4.403 4.470 0.000 0.000 0.233 205 S C 0.752 175.346 174.600 -0.009 0.000 1.016 205 S CA 1.074 59.283 58.200 0.017 0.000 0.974 205 S CB -0.015 63.188 63.200 0.005 0.000 0.786 205 S HN 0.473 nan 8.310 nan 0.000 0.492 206 N N 0.796 119.457 118.700 -0.065 0.000 2.346 206 N HA 0.483 5.223 4.740 0.000 0.000 0.289 206 N C -1.569 173.863 175.510 -0.130 0.000 1.027 206 N CA -0.119 52.885 53.050 -0.077 0.000 0.864 206 N CB 2.475 40.923 38.487 -0.066 0.000 1.370 206 N HN -0.099 nan 8.380 nan 0.000 0.481 207 V N 2.100 121.938 119.914 -0.127 0.000 2.760 207 V HA 0.366 4.486 4.120 0.000 0.000 0.309 207 V C -0.228 175.843 176.094 -0.037 0.000 1.077 207 V CA -0.979 61.243 62.300 -0.130 0.000 0.910 207 V CB 2.479 34.122 31.823 -0.299 0.000 1.008 207 V HN 0.628 nan 8.190 nan 0.000 0.424 208 N N 3.837 122.544 118.700 0.011 0.000 2.444 208 N HA 0.491 5.232 4.740 0.000 0.000 0.262 208 N C -1.647 173.962 175.510 0.166 0.000 0.974 208 N CA -0.419 52.677 53.050 0.076 0.000 0.933 208 N CB 1.765 40.297 38.487 0.075 0.000 1.137 208 N HN 0.544 nan 8.380 nan 0.000 0.498 209 L N 4.365 125.714 121.223 0.210 0.000 2.346 209 L HA 0.498 4.839 4.340 0.000 0.000 0.276 209 L C -1.027 176.042 176.870 0.332 0.000 1.006 209 L CA -0.508 54.497 54.840 0.275 0.000 0.817 209 L CB 1.409 43.618 42.059 0.249 0.000 1.272 209 L HN 0.593 nan 8.230 nan 0.000 0.421 210 H N 3.271 122.387 119.070 0.076 0.000 2.747 210 H HA 0.545 5.101 4.556 0.000 0.000 0.371 210 H C -1.321 174.052 175.328 0.076 0.000 1.161 210 H CA -0.884 55.191 56.048 0.045 0.000 1.167 210 H CB 2.713 32.483 29.762 0.013 0.000 1.732 210 H HN 0.558 nan 8.280 nan 0.000 0.544 211 E N 1.360 121.665 120.200 0.175 0.000 2.343 211 E HA 0.148 4.498 4.350 0.000 0.000 0.278 211 E C -1.858 174.877 176.600 0.226 0.000 0.910 211 E CA -0.552 55.965 56.400 0.195 0.000 0.757 211 E CB 3.021 32.835 29.700 0.189 0.000 1.218 211 E HN 0.730 nan 8.360 nan 0.000 0.435 212 H N 1.755 120.905 119.070 0.133 0.000 2.589 212 H HA 0.757 5.313 4.556 0.000 0.000 0.351 212 H C -1.796 173.598 175.328 0.110 0.000 1.074 212 H CA -0.598 55.520 56.048 0.116 0.000 1.203 212 H CB 1.663 31.491 29.762 0.111 0.000 1.558 212 H HN 0.520 nan 8.280 nan 0.000 0.522 213 A N 4.605 127.524 122.820 0.164 0.000 2.486 213 A HA 0.485 4.805 4.320 0.000 0.000 0.300 213 A C -1.249 176.268 177.584 -0.111 0.000 1.048 213 A CA -0.709 51.252 52.037 -0.126 0.000 0.696 213 A CB 2.039 20.939 19.000 -0.166 0.000 1.278 213 A HN 0.827 nan 8.150 nan 0.000 0.405 214 E N 0.430 120.506 120.200 -0.208 0.000 2.290 214 E HA 0.573 4.923 4.350 0.000 0.000 0.274 214 E C -0.643 175.886 176.600 -0.117 0.000 0.889 214 E CA -0.712 55.624 56.400 -0.107 0.000 0.760 214 E CB 2.352 32.022 29.700 -0.051 0.000 1.206 214 E HN 0.945 nan 8.360 nan 0.000 0.419 215 A N 2.641 125.311 122.820 -0.250 0.000 2.303 215 A HA 0.720 5.040 4.320 0.000 0.000 0.317 215 A C -0.945 176.592 177.584 -0.079 0.000 1.149 215 A CA -0.342 51.472 52.037 -0.372 0.000 0.822 215 A CB 0.241 18.616 19.000 -1.042 0.000 1.131 215 A HN 0.761 nan 8.150 nan 0.000 0.493 216 H N -1.727 117.349 119.070 0.010 0.000 3.016 216 H HA 0.596 5.152 4.556 0.000 0.000 0.362 216 H C 0.274 175.758 175.328 0.260 0.000 1.233 216 H CA -0.276 55.825 56.048 0.089 0.000 1.124 216 H CB 1.211 31.008 29.762 0.060 0.000 1.850 216 H HN 0.364 nan 8.280 nan 0.000 0.549 217 S N -0.232 115.647 115.700 0.298 0.000 2.483 217 S HA 0.153 4.623 4.470 0.000 0.000 0.221 217 S C 0.247 175.088 174.600 0.401 0.000 1.030 217 S CA 0.055 58.426 58.200 0.285 0.000 0.925 217 S CB 0.027 63.328 63.200 0.169 0.000 0.795 217 S HN 0.601 nan 8.310 nan 0.000 0.511 218 E N 0.109 120.515 120.200 0.342 0.000 2.281 218 E HA 0.752 5.102 4.350 0.000 0.000 0.262 218 E C -1.198 175.509 176.600 0.179 0.000 0.933 218 E CA -0.601 55.965 56.400 0.277 0.000 0.809 218 E CB 1.714 31.505 29.700 0.152 0.000 1.242 218 E HN 0.168 nan 8.360 nan 0.000 0.418 219 L N 1.093 122.344 121.223 0.046 0.000 2.388 219 L HA 0.902 5.242 4.340 0.000 0.000 0.264 219 L C -1.859 174.967 176.870 -0.074 0.000 0.998 219 L CA -0.743 54.028 54.840 -0.115 0.000 0.817 219 L CB 1.662 43.505 42.059 -0.360 0.000 1.338 219 L HN 0.876 nan 8.230 nan 0.000 0.414 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 220 P CB 0.000 31.677 31.700 -0.039 0.000 0.726