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 3odb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 2 I N -2.690 117.860 120.570 -0.032 0.000 3.042 2 I HA 0.770 4.973 4.170 0.056 0.000 0.310 2 I C -0.560 175.506 176.117 -0.085 0.000 1.117 2 I CA -0.659 60.602 61.300 -0.065 0.000 1.003 2 I CB 2.557 40.487 38.000 -0.116 0.000 1.228 2 I HN 0.054 nan 8.210 nan 0.000 0.443 3 T N 3.035 117.554 114.554 -0.059 0.000 2.771 3 T HA 0.563 4.947 4.350 0.056 0.000 0.281 3 T C -0.510 174.188 174.700 -0.004 0.000 0.982 3 T CA -0.427 61.667 62.100 -0.009 0.000 0.978 3 T CB 1.643 70.541 68.868 0.050 0.000 0.930 3 T HN 0.399 nan 8.240 nan 0.000 0.447 4 V N 4.641 124.577 119.914 0.036 0.000 2.378 4 V HA 0.320 4.473 4.120 0.056 0.000 0.288 4 V C -0.937 175.361 176.094 0.341 0.000 1.016 4 V CA -0.995 61.369 62.300 0.106 0.000 0.840 4 V CB 0.839 32.629 31.823 -0.054 0.000 0.994 4 V HN 0.732 nan 8.190 nan 0.000 0.431 5 Y N 3.658 124.068 120.300 0.183 0.000 2.436 5 Y HA 0.309 4.892 4.550 0.055 0.000 0.336 5 Y C 0.619 176.753 175.900 0.391 0.000 1.049 5 Y CA -0.797 57.439 58.100 0.226 0.000 1.294 5 Y CB 0.576 39.136 38.460 0.166 0.000 1.179 5 Y HN 0.706 nan 8.280 nan 0.000 0.520 6 N N 1.446 120.383 118.700 0.395 0.000 2.483 6 N HA 0.343 5.116 4.740 0.056 0.000 0.267 6 N C 0.569 176.232 175.510 0.256 0.000 0.998 6 N CA -0.199 53.066 53.050 0.357 0.000 0.918 6 N CB 1.132 39.781 38.487 0.270 0.000 1.215 6 N HN 0.714 nan 8.380 nan 0.000 0.500 7 G N 1.769 110.703 108.800 0.223 0.000 2.986 7 G HA2 -0.003 3.991 3.960 0.056 0.000 0.213 7 G HA3 -0.003 3.991 3.960 0.056 0.000 0.213 7 G C 0.278 175.178 174.900 -0.001 0.000 1.156 7 G CA 0.027 45.186 45.100 0.099 0.000 0.763 7 G HN 0.543 nan 8.290 nan 0.000 0.547 8 Q N 0.059 119.859 119.800 -0.000 0.000 2.317 8 Q HA 0.129 4.502 4.340 0.056 0.000 0.229 8 Q C -0.227 175.814 176.000 0.068 0.000 0.984 8 Q CA -0.742 55.037 55.803 -0.039 0.000 0.911 8 Q CB 0.822 29.447 28.738 -0.188 0.000 1.217 8 Q HN 0.323 nan 8.270 nan 0.000 0.501 9 H N 2.122 121.161 119.070 -0.053 0.000 3.115 9 H HA -0.076 4.513 4.556 0.055 0.000 0.324 9 H C 0.660 176.009 175.328 0.034 0.000 1.007 9 H CA 0.974 57.002 56.048 -0.033 0.000 1.385 9 H CB 0.738 30.440 29.762 -0.100 0.000 1.351 9 H HN 0.556 nan 8.280 nan 0.000 0.592 10 K N 3.860 124.206 120.400 -0.090 0.000 2.097 10 K HA -0.202 4.152 4.320 0.056 0.000 0.206 10 K C 1.807 178.507 176.600 0.167 0.000 1.049 10 K CA 1.494 57.801 56.287 0.033 0.000 0.933 10 K CB 0.008 32.476 32.500 -0.053 0.000 0.717 10 K HN 0.695 nan 8.250 nan 0.000 0.442 11 E N 1.230 121.639 120.200 0.349 0.000 2.153 11 E HA -0.175 4.208 4.350 0.056 0.000 0.194 11 E C 1.954 178.679 176.600 0.208 0.000 0.988 11 E CA 1.017 57.587 56.400 0.284 0.000 0.811 11 E CB 0.001 29.887 29.700 0.309 0.000 0.746 11 E HN 0.303 nan 8.360 nan 0.000 0.466 12 A N 1.219 124.176 122.820 0.228 0.000 1.855 12 A HA -0.008 4.345 4.320 0.056 0.000 0.215 12 A C 2.444 180.186 177.584 0.264 0.000 1.191 12 A CA 1.636 53.791 52.037 0.198 0.000 0.613 12 A CB -0.904 18.190 19.000 0.156 0.000 0.829 12 A HN 0.415 nan 8.150 nan 0.000 0.442 13 A N -0.839 122.172 122.820 0.319 0.000 1.877 13 A HA -0.113 4.240 4.320 0.056 0.000 0.216 13 A C 2.305 179.960 177.584 0.118 0.000 1.186 13 A CA 2.417 54.586 52.037 0.220 0.000 0.620 13 A CB -1.452 17.701 19.000 0.255 0.000 0.822 13 A HN 0.431 nan 8.150 nan 0.000 0.443 14 T N 0.399 115.028 114.554 0.126 0.000 2.720 14 T HA -0.088 4.295 4.350 0.056 0.000 0.268 14 T C 2.171 176.937 174.700 0.111 0.000 1.037 14 T CA 1.735 63.895 62.100 0.099 0.000 1.144 14 T CB -0.472 68.449 68.868 0.089 0.000 0.864 14 T HN 0.621 nan 8.240 nan 0.000 0.444 15 A N 1.433 124.331 122.820 0.130 0.000 1.873 15 A HA -0.048 4.305 4.320 0.056 0.000 0.215 15 A C 2.683 180.375 177.584 0.180 0.000 1.186 15 A CA 1.834 53.954 52.037 0.138 0.000 0.616 15 A CB -0.978 18.100 19.000 0.131 0.000 0.823 15 A HN 0.498 nan 8.150 nan 0.000 0.442 16 V N -2.569 117.462 119.914 0.195 0.000 2.548 16 V HA 0.050 4.203 4.120 0.056 0.000 0.249 16 V C 2.492 178.812 176.094 0.377 0.000 1.055 16 V CA 1.631 64.103 62.300 0.286 0.000 1.065 16 V CB -1.358 30.560 31.823 0.157 0.000 0.681 16 V HN 0.486 nan 8.190 nan 0.000 0.462 17 A N 0.804 123.774 122.820 0.251 0.000 1.873 17 A HA -0.155 4.198 4.320 0.056 0.000 0.215 17 A C 2.415 180.110 177.584 0.184 0.000 1.186 17 A CA 2.101 54.264 52.037 0.209 0.000 0.616 17 A CB -0.645 18.392 19.000 0.061 0.000 0.823 17 A HN 0.591 nan 8.150 nan 0.000 0.442 18 K N -0.145 120.338 120.400 0.140 0.000 2.057 18 K HA -0.118 4.236 4.320 0.056 0.000 0.207 18 K C 2.132 178.794 176.600 0.103 0.000 1.049 18 K CA 1.355 57.700 56.287 0.098 0.000 0.931 18 K CB -0.350 32.199 32.500 0.082 0.000 0.714 18 K HN 0.340 nan 8.250 nan 0.000 0.440 19 A N 0.799 123.726 122.820 0.180 0.000 1.902 19 A HA -0.157 4.196 4.320 0.056 0.000 0.217 19 A C 1.983 179.581 177.584 0.022 0.000 1.181 19 A CA 1.275 53.439 52.037 0.212 0.000 0.623 19 A CB -0.776 18.480 19.000 0.426 0.000 0.818 19 A HN 0.506 nan 8.150 nan 0.000 0.443 20 F N 0.958 120.731 119.950 -0.296 0.000 2.075 20 F HA -0.137 4.423 4.527 0.056 0.000 0.297 20 F C 2.197 177.792 175.800 -0.342 0.000 1.113 20 F CA 2.128 59.694 58.000 -0.722 0.000 1.218 20 F CB -0.524 38.279 39.000 -0.328 0.000 0.984 20 F HN 0.373 nan 8.300 nan 0.000 0.472 21 E N -0.222 119.898 120.200 -0.133 0.000 2.070 21 E HA -0.303 4.081 4.350 0.056 0.000 0.197 21 E C 2.186 178.667 176.600 -0.199 0.000 1.004 21 E CA 1.853 58.143 56.400 -0.183 0.000 0.805 21 E CB -0.333 29.334 29.700 -0.054 0.000 0.744 21 E HN 0.615 nan 8.360 nan 0.000 0.451 22 Q N 0.199 119.923 119.800 -0.127 0.000 2.124 22 Q HA -0.212 4.162 4.340 0.056 0.000 0.202 22 Q C 2.139 178.059 176.000 -0.134 0.000 0.977 22 Q CA 1.356 57.101 55.803 -0.097 0.000 0.850 22 Q CB -0.098 28.623 28.738 -0.028 0.000 0.901 22 Q HN 0.161 nan 8.270 nan 0.000 0.429 23 E N 0.598 120.679 120.200 -0.199 0.000 2.152 23 E HA -0.119 4.264 4.350 0.056 0.000 0.192 23 E C 1.593 178.036 176.600 -0.261 0.000 0.983 23 E CA 1.788 58.077 56.400 -0.187 0.000 0.818 23 E CB 0.142 29.748 29.700 -0.157 0.000 0.758 23 E HN 0.396 nan 8.360 nan 0.000 0.467 24 T N -5.432 108.861 114.554 -0.435 0.000 2.969 24 T HA 0.325 4.709 4.350 0.056 0.000 0.258 24 T C 1.554 176.051 174.700 -0.339 0.000 0.962 24 T CA 0.373 62.205 62.100 -0.446 0.000 0.903 24 T CB 0.352 68.730 68.868 -0.816 0.000 1.177 24 T HN 0.319 nan 8.240 nan 0.000 0.511 25 G N 1.943 110.555 108.800 -0.313 0.000 2.168 25 G HA2 -0.228 3.766 3.960 0.056 0.000 0.263 25 G HA3 -0.228 3.766 3.960 0.056 0.000 0.263 25 G C 0.023 174.799 174.900 -0.206 0.000 0.977 25 G CA 0.340 45.314 45.100 -0.210 0.000 0.659 25 G HN 0.701 nan 8.290 nan 0.000 0.533 26 I N 1.321 121.701 120.570 -0.317 0.000 2.352 26 I HA 0.233 4.436 4.170 0.056 0.000 0.290 26 I C 0.794 176.844 176.117 -0.111 0.000 1.036 26 I CA -0.546 60.633 61.300 -0.201 0.000 1.336 26 I CB 0.881 38.762 38.000 -0.198 0.000 1.407 26 I HN -0.122 nan 8.210 nan 0.000 0.497 27 K N 5.331 125.700 120.400 -0.052 0.000 2.270 27 K HA 0.387 4.740 4.320 0.056 0.000 0.276 27 K C -0.686 175.903 176.600 -0.018 0.000 1.023 27 K CA -0.342 55.927 56.287 -0.030 0.000 0.955 27 K CB 1.764 34.245 32.500 -0.031 0.000 0.975 27 K HN 0.296 nan 8.250 nan 0.000 0.471 28 V N 2.705 122.599 119.914 -0.033 0.000 2.448 28 V HA 0.186 4.339 4.120 0.056 0.000 0.295 28 V C -0.128 175.922 176.094 -0.075 0.000 1.025 28 V CA -0.734 61.499 62.300 -0.111 0.000 0.859 28 V CB 1.886 33.583 31.823 -0.209 0.000 0.988 28 V HN 0.707 nan 8.190 nan 0.000 0.431 29 T N 6.713 121.227 114.554 -0.065 0.000 2.749 29 T HA 0.591 4.975 4.350 0.056 0.000 0.287 29 T C -0.208 174.486 174.700 -0.011 0.000 0.970 29 T CA -0.233 61.852 62.100 -0.025 0.000 0.980 29 T CB 0.640 69.506 68.868 -0.003 0.000 0.924 29 T HN 0.336 nan 8.240 nan 0.000 0.456 30 L N 4.056 125.281 121.223 0.004 0.000 2.312 30 L HA 0.469 4.842 4.340 0.056 0.000 0.281 30 L C 0.782 177.674 176.870 0.036 0.000 1.070 30 L CA -0.614 54.246 54.840 0.034 0.000 0.805 30 L CB 0.813 42.893 42.059 0.035 0.000 1.174 30 L HN 0.604 nan 8.230 nan 0.000 0.434 31 N N 1.686 120.418 118.700 0.053 0.000 2.518 31 N HA 0.285 5.058 4.740 0.056 0.000 0.254 31 N C -1.298 174.183 175.510 -0.049 0.000 0.979 31 N CA -0.271 52.750 53.050 -0.048 0.000 0.930 31 N CB 1.236 39.611 38.487 -0.187 0.000 1.152 31 N HN 0.537 nan 8.380 nan 0.000 0.505 32 S N 1.319 116.998 115.700 -0.034 0.000 2.525 32 S HA 0.873 5.377 4.470 0.056 0.000 0.290 32 S C 0.213 174.795 174.600 -0.031 0.000 1.152 32 S CA -0.540 57.661 58.200 0.002 0.000 1.072 32 S CB 1.781 64.989 63.200 0.013 0.000 1.027 32 S HN 0.813 nan 8.310 nan 0.000 0.500 33 G N 1.533 110.333 108.800 -0.000 0.000 2.427 33 G HA2 0.376 4.370 3.960 0.056 0.000 0.306 33 G HA3 0.376 4.370 3.960 0.056 0.000 0.306 33 G C -1.951 172.963 174.900 0.023 0.000 1.280 33 G CA -0.903 44.190 45.100 -0.012 0.000 0.837 33 G HN 0.518 nan 8.290 nan 0.000 0.482 34 K N 0.693 121.103 120.400 0.018 0.000 2.276 34 K HA 0.411 4.764 4.320 0.056 0.000 0.283 34 K C 1.247 177.889 176.600 0.070 0.000 1.044 34 K CA -0.119 56.187 56.287 0.031 0.000 0.944 34 K CB 1.408 33.918 32.500 0.017 0.000 1.012 34 K HN 0.329 nan 8.250 nan 0.000 0.472 35 S N 2.458 118.215 115.700 0.096 0.000 2.380 35 S HA -0.217 4.287 4.470 0.056 0.000 0.229 35 S C 1.398 176.095 174.600 0.162 0.000 1.043 35 S CA 1.546 59.867 58.200 0.202 0.000 1.038 35 S CB -0.107 63.144 63.200 0.085 0.000 0.872 35 S HN 0.614 nan 8.310 nan 0.000 0.456 36 E N 0.267 120.508 120.200 0.069 0.000 2.110 36 E HA -0.164 4.219 4.350 0.056 0.000 0.193 36 E C 2.378 178.989 176.600 0.018 0.000 0.988 36 E CA 0.946 57.370 56.400 0.039 0.000 0.804 36 E CB -0.065 29.648 29.700 0.022 0.000 0.745 36 E HN 0.289 nan 8.360 nan 0.000 0.458 37 Q N 0.371 120.179 119.800 0.013 0.000 2.046 37 Q HA -0.070 4.303 4.340 0.056 0.000 0.200 37 Q C 2.183 178.163 176.000 -0.034 0.000 0.975 37 Q CA 1.062 56.859 55.803 -0.010 0.000 0.836 37 Q CB -0.236 28.494 28.738 -0.014 0.000 0.896 37 Q HN 0.292 nan 8.270 nan 0.000 0.428 38 L N -0.348 120.854 121.223 -0.034 0.000 2.046 38 L HA -0.177 4.196 4.340 0.056 0.000 0.208 38 L C 2.240 178.981 176.870 -0.215 0.000 1.077 38 L CA 1.165 55.945 54.840 -0.099 0.000 0.747 38 L CB -0.669 41.367 42.059 -0.038 0.000 0.896 38 L HN 0.185 nan 8.230 nan 0.000 0.432 39 A N 0.287 122.975 122.820 -0.220 0.000 1.902 39 A HA -0.127 4.227 4.320 0.056 0.000 0.217 39 A C 2.409 179.937 177.584 -0.093 0.000 1.181 39 A CA 1.711 53.619 52.037 -0.214 0.000 0.623 39 A CB -1.240 17.735 19.000 -0.042 0.000 0.818 39 A HN 0.446 nan 8.150 nan 0.000 0.443 40 G N -0.967 107.804 108.800 -0.048 0.000 2.422 40 G HA2 -0.270 3.723 3.960 0.056 0.000 0.218 40 G HA3 -0.270 3.723 3.960 0.056 0.000 0.218 40 G C 1.618 176.508 174.900 -0.017 0.000 1.146 40 G CA 1.081 46.168 45.100 -0.022 0.000 0.769 40 G HN 0.632 nan 8.290 nan 0.000 0.547 41 Q N -0.320 119.469 119.800 -0.017 0.000 2.084 41 Q HA 0.016 4.389 4.340 0.056 0.000 0.202 41 Q C 2.544 178.571 176.000 0.045 0.000 0.978 41 Q CA 0.852 56.668 55.803 0.022 0.000 0.844 41 Q CB -0.194 28.561 28.738 0.029 0.000 0.898 41 Q HN 0.507 nan 8.270 nan 0.000 0.426 42 L N 0.320 121.544 121.223 0.002 0.000 2.083 42 L HA -0.192 4.181 4.340 0.056 0.000 0.209 42 L C 2.473 179.323 176.870 -0.034 0.000 1.083 42 L CA 1.251 56.060 54.840 -0.051 0.000 0.752 42 L CB -0.272 41.686 42.059 -0.169 0.000 0.899 42 L HN 0.141 nan 8.230 nan 0.000 0.433 43 K N -0.491 119.895 120.400 -0.024 0.000 2.025 43 K HA -0.196 4.157 4.320 0.056 0.000 0.207 43 K C 2.170 178.770 176.600 -0.000 0.000 1.049 43 K CA 1.136 57.419 56.287 -0.007 0.000 0.933 43 K CB -0.101 32.398 32.500 -0.001 0.000 0.714 43 K HN 0.171 nan 8.250 nan 0.000 0.438 44 E N 1.511 121.712 120.200 0.003 0.000 2.072 44 E HA -0.188 4.196 4.350 0.056 0.000 0.190 44 E C 1.569 178.175 176.600 0.009 0.000 0.982 44 E CA 1.356 57.761 56.400 0.007 0.000 0.803 44 E CB 0.208 29.913 29.700 0.008 0.000 0.755 44 E HN 0.312 nan 8.360 nan 0.000 0.453 45 E N -0.196 120.012 120.200 0.014 0.000 2.152 45 E HA -0.014 4.370 4.350 0.056 0.000 0.192 45 E C 1.347 177.948 176.600 0.001 0.000 0.983 45 E CA 0.467 56.876 56.400 0.015 0.000 0.818 45 E CB -0.188 29.530 29.700 0.030 0.000 0.758 45 E HN 0.381 nan 8.360 nan 0.000 0.467 46 G N 1.932 110.728 108.800 -0.007 0.000 2.634 46 G HA2 -0.414 3.579 3.960 0.056 0.000 0.309 46 G HA3 -0.414 3.579 3.960 0.056 0.000 0.309 46 G C 0.482 175.374 174.900 -0.013 0.000 1.265 46 G CA 0.594 45.689 45.100 -0.008 0.000 0.998 46 G HN 0.262 nan 8.290 nan 0.000 0.551 47 D N 0.510 120.906 120.400 -0.007 0.000 2.263 47 D HA 0.017 4.691 4.640 0.056 0.000 0.208 47 D C 2.297 178.591 176.300 -0.010 0.000 0.971 47 D CA 1.311 55.307 54.000 -0.008 0.000 0.867 47 D CB -0.064 40.735 40.800 -0.003 0.000 0.929 47 D HN 0.338 nan 8.370 nan 0.000 0.492 48 K N -0.330 120.066 120.400 -0.007 0.000 2.404 48 K HA 0.082 4.436 4.320 0.056 0.000 0.194 48 K C 0.353 176.950 176.600 -0.005 0.000 1.023 48 K CA -0.037 56.248 56.287 -0.003 0.000 1.094 48 K CB 0.349 32.851 32.500 0.004 0.000 0.841 48 K HN -0.097 nan 8.250 nan 0.000 0.523 49 T N 1.975 116.516 114.554 -0.023 0.000 2.940 49 T HA 0.041 4.425 4.350 0.056 0.000 0.309 49 T C -1.661 173.009 174.700 -0.051 0.000 1.056 49 T CA -1.398 60.677 62.100 -0.042 0.000 1.137 49 T CB 0.640 69.436 68.868 -0.120 0.000 0.976 49 T HN 0.074 nan 8.240 nan 0.000 0.547 50 P HA 0.236 nan 4.420 nan 0.000 0.249 50 P C -0.065 177.179 177.300 -0.093 0.000 1.229 50 P CA -0.089 63.001 63.100 -0.016 0.000 0.788 50 P CB 0.021 31.758 31.700 0.061 0.000 1.072 51 A N 0.821 123.456 122.820 -0.309 0.000 2.440 51 A HA 0.152 4.506 4.320 0.056 0.000 0.251 51 A C 0.973 178.427 177.584 -0.216 0.000 1.089 51 A CA -0.062 51.694 52.037 -0.468 0.000 0.779 51 A CB 0.186 18.467 19.000 -1.197 0.000 1.022 51 A HN -0.043 nan 8.150 nan 0.000 0.492 52 D N 0.809 121.142 120.400 -0.112 0.000 2.324 52 D HA 0.143 4.816 4.640 0.056 0.000 0.212 52 D C -0.010 176.293 176.300 0.005 0.000 0.984 52 D CA 1.167 55.139 54.000 -0.047 0.000 0.885 52 D CB 0.533 41.314 40.800 -0.032 0.000 0.996 52 D HN 0.271 nan 8.370 nan 0.000 0.505 53 V N 1.049 120.989 119.914 0.043 0.000 2.925 53 V HA 0.287 4.440 4.120 0.056 0.000 0.311 53 V C -1.349 174.927 176.094 0.303 0.000 1.104 53 V CA -0.959 61.448 62.300 0.178 0.000 0.954 53 V CB 3.068 35.036 31.823 0.242 0.000 1.022 53 V HN -0.087 nan 8.190 nan 0.000 0.427 54 F N 4.838 124.916 119.950 0.213 0.000 2.402 54 F HA 0.624 5.184 4.527 0.056 0.000 0.355 54 F C -1.141 174.932 175.800 0.454 0.000 1.123 54 F CA -1.691 56.498 58.000 0.315 0.000 1.021 54 F CB 1.070 40.270 39.000 0.332 0.000 1.160 54 F HN 0.525 nan 8.300 nan 0.000 0.451 55 Y N 5.263 125.657 120.300 0.157 0.000 2.328 55 Y HA 0.524 5.108 4.550 0.058 0.000 0.333 55 Y C -0.648 175.104 175.900 -0.247 0.000 0.958 55 Y CA -0.350 57.757 58.100 0.012 0.000 1.167 55 Y CB 1.244 39.810 38.460 0.177 0.000 1.151 55 Y HN 0.685 nan 8.280 nan 0.000 0.470 56 T N 4.262 118.460 114.554 -0.594 0.000 2.906 56 T HA 0.208 4.591 4.350 0.056 0.000 0.295 56 T C 0.489 174.859 174.700 -0.550 0.000 1.075 56 T CA -0.550 61.132 62.100 -0.697 0.000 1.005 56 T CB 1.216 69.392 68.868 -1.153 0.000 1.136 56 T HN 0.783 nan 8.240 nan 0.000 0.498 57 E N 2.226 122.192 120.200 -0.390 0.000 2.478 57 E HA 0.032 4.416 4.350 0.056 0.000 0.194 57 E C 0.203 176.649 176.600 -0.258 0.000 1.045 57 E CA 0.328 56.552 56.400 -0.293 0.000 0.868 57 E CB 0.293 29.876 29.700 -0.194 0.000 0.885 57 E HN 0.442 nan 8.360 nan 0.000 0.505 58 Q N 0.852 120.448 119.800 -0.339 0.000 2.350 58 Q HA 0.184 4.557 4.340 0.056 0.000 0.255 58 Q C 0.157 175.859 176.000 -0.496 0.000 0.951 58 Q CA 0.018 55.646 55.803 -0.293 0.000 0.751 58 Q CB 1.371 29.982 28.738 -0.212 0.000 1.296 58 Q HN 0.058 nan 8.270 nan 0.000 0.453 59 T N -0.073 114.234 114.554 -0.412 0.000 2.977 59 T HA -0.103 4.280 4.350 0.056 0.000 0.271 59 T C 1.537 175.837 174.700 -0.666 0.000 1.105 59 T CA 1.074 62.784 62.100 -0.650 0.000 1.116 59 T CB -0.099 68.532 68.868 -0.396 0.000 0.878 59 T HN 0.518 nan 8.240 nan 0.000 0.509 60 A N 1.827 124.423 122.820 -0.374 0.000 2.024 60 A HA -0.060 4.293 4.320 0.056 0.000 0.220 60 A C 2.551 179.983 177.584 -0.252 0.000 1.164 60 A CA 1.881 53.776 52.037 -0.237 0.000 0.643 60 A CB -1.408 17.524 19.000 -0.113 0.000 0.806 60 A HN 0.584 nan 8.150 nan 0.000 0.451 61 T N -0.447 113.884 114.554 -0.373 0.000 2.881 61 T HA -0.102 4.282 4.350 0.056 0.000 0.270 61 T C 1.257 175.853 174.700 -0.173 0.000 1.068 61 T CA 1.311 63.258 62.100 -0.256 0.000 1.131 61 T CB -0.409 68.299 68.868 -0.265 0.000 0.871 61 T HN 0.444 nan 8.240 nan 0.000 0.479 62 F N 1.598 121.393 119.950 -0.258 0.000 2.456 62 F HA 0.295 4.855 4.527 0.055 0.000 0.298 62 F C 2.509 178.230 175.800 -0.131 0.000 1.104 62 F CA -0.447 57.384 58.000 -0.283 0.000 1.435 62 F CB -1.154 37.297 39.000 -0.915 0.000 1.078 62 F HN 0.148 nan 8.300 nan 0.000 0.546 63 A N 0.214 123.068 122.820 0.058 0.000 1.883 63 A HA -0.223 4.130 4.320 0.056 0.000 0.217 63 A C 2.031 179.693 177.584 0.130 0.000 1.186 63 A CA 2.251 54.370 52.037 0.137 0.000 0.624 63 A CB -0.928 18.125 19.000 0.090 0.000 0.822 63 A HN 0.239 nan 8.150 nan 0.000 0.444 64 D N -0.219 120.237 120.400 0.092 0.000 2.144 64 D HA -0.080 4.594 4.640 0.056 0.000 0.199 64 D C 1.931 178.288 176.300 0.095 0.000 0.984 64 D CA 0.940 54.987 54.000 0.079 0.000 0.834 64 D CB -0.247 40.585 40.800 0.054 0.000 0.955 64 D HN 0.452 nan 8.370 nan 0.000 0.465 65 L N -0.096 121.205 121.223 0.130 0.000 2.093 65 L HA -0.123 4.250 4.340 0.056 0.000 0.208 65 L C 2.474 179.429 176.870 0.142 0.000 1.085 65 L CA 0.858 55.781 54.840 0.139 0.000 0.755 65 L CB -0.463 41.722 42.059 0.211 0.000 0.904 65 L HN 0.002 nan 8.230 nan 0.000 0.435 66 S N -0.306 115.504 115.700 0.183 0.000 2.356 66 S HA -0.174 4.330 4.470 0.056 0.000 0.223 66 S C 1.925 176.595 174.600 0.117 0.000 1.032 66 S CA 1.219 59.522 58.200 0.172 0.000 1.005 66 S CB -0.092 63.260 63.200 0.252 0.000 0.867 66 S HN 0.353 nan 8.310 nan 0.000 0.449 67 E N 1.023 121.288 120.200 0.108 0.000 2.268 67 E HA 0.072 4.456 4.350 0.056 0.000 0.195 67 E C 1.917 178.553 176.600 0.060 0.000 0.995 67 E CA 0.861 57.307 56.400 0.077 0.000 0.836 67 E CB -0.478 29.265 29.700 0.071 0.000 0.763 67 E HN 0.598 nan 8.360 nan 0.000 0.491 68 A N -0.061 122.796 122.820 0.062 0.000 2.238 68 A HA 0.280 4.633 4.320 0.056 0.000 0.208 68 A C 1.607 179.216 177.584 0.041 0.000 1.177 68 A CA 0.937 53.001 52.037 0.046 0.000 0.804 68 A CB -0.214 18.811 19.000 0.043 0.000 0.823 68 A HN 0.236 nan 8.150 nan 0.000 0.482 69 G N -1.128 107.701 108.800 0.049 0.000 2.137 69 G HA2 -0.234 3.760 3.960 0.056 0.000 0.237 69 G HA3 -0.234 3.760 3.960 0.056 0.000 0.237 69 G C 0.546 175.468 174.900 0.037 0.000 1.002 69 G CA 0.443 45.567 45.100 0.039 0.000 0.702 69 G HN 0.505 nan 8.290 nan 0.000 0.515 70 L N -0.726 120.526 121.223 0.049 0.000 2.567 70 L HA 0.421 4.795 4.340 0.056 0.000 0.225 70 L C 1.153 178.052 176.870 0.049 0.000 1.119 70 L CA 0.214 55.079 54.840 0.041 0.000 0.871 70 L CB 0.047 42.130 42.059 0.039 0.000 1.036 70 L HN 0.201 nan 8.230 nan 0.000 0.459 71 L N -0.091 121.169 121.223 0.063 0.000 2.334 71 L HA 0.673 5.047 4.340 0.056 0.000 0.276 71 L C 0.154 177.045 176.870 0.034 0.000 1.014 71 L CA -0.646 54.230 54.840 0.060 0.000 0.815 71 L CB 1.757 43.869 42.059 0.089 0.000 1.268 71 L HN -0.112 nan 8.230 nan 0.000 0.428 72 A N 3.412 126.244 122.820 0.020 0.000 2.302 72 A HA 0.730 5.083 4.320 0.056 0.000 0.285 72 A C -2.402 175.176 177.584 -0.010 0.000 1.105 72 A CA -1.423 50.618 52.037 0.006 0.000 0.816 72 A CB -0.004 19.000 19.000 0.008 0.000 1.067 72 A HN 0.417 nan 8.150 nan 0.000 0.489 73 P HA 0.377 nan 4.420 nan 0.000 0.272 73 P C -0.721 176.555 177.300 -0.039 0.000 1.223 73 P CA 0.272 63.349 63.100 -0.039 0.000 0.784 73 P CB 0.488 32.166 31.700 -0.036 0.000 0.923 74 I N 0.013 120.546 120.570 -0.061 0.000 2.910 74 I HA 0.255 4.458 4.170 0.056 0.000 0.310 74 I C 0.704 176.786 176.117 -0.058 0.000 1.043 74 I CA -1.066 60.202 61.300 -0.053 0.000 1.053 74 I CB 1.844 39.801 38.000 -0.071 0.000 1.242 74 I HN 0.244 nan 8.210 nan 0.000 0.452 75 S N 2.290 117.965 115.700 -0.043 0.000 2.537 75 S HA -0.024 4.479 4.470 0.056 0.000 0.286 75 S C 1.117 175.682 174.600 -0.057 0.000 1.299 75 S CA -0.054 58.122 58.200 -0.040 0.000 1.067 75 S CB 0.566 63.751 63.200 -0.024 0.000 0.864 75 S HN 0.697 nan 8.310 nan 0.000 0.494 76 E N 2.663 122.828 120.200 -0.058 0.000 2.153 76 E HA -0.153 4.231 4.350 0.056 0.000 0.194 76 E C 1.516 178.080 176.600 -0.060 0.000 0.988 76 E CA 1.162 57.520 56.400 -0.068 0.000 0.811 76 E CB 0.013 29.675 29.700 -0.063 0.000 0.746 76 E HN 0.744 nan 8.360 nan 0.000 0.466 77 Q N -0.407 119.366 119.800 -0.045 0.000 2.170 77 Q HA -0.084 4.290 4.340 0.056 0.000 0.203 77 Q C 2.155 178.129 176.000 -0.043 0.000 0.976 77 Q CA 1.353 57.133 55.803 -0.038 0.000 0.858 77 Q CB -0.756 27.967 28.738 -0.025 0.000 0.907 77 Q HN 0.242 nan 8.270 nan 0.000 0.433 78 T N 1.685 116.212 114.554 -0.045 0.000 2.737 78 T HA -0.014 4.369 4.350 0.056 0.000 0.265 78 T C 2.078 176.736 174.700 -0.070 0.000 1.038 78 T CA 0.751 62.820 62.100 -0.051 0.000 1.144 78 T CB -0.220 68.622 68.868 -0.044 0.000 0.866 78 T HN 0.170 nan 8.240 nan 0.000 0.434 79 I N 1.246 121.764 120.570 -0.087 0.000 2.248 79 I HA -0.216 3.988 4.170 0.056 0.000 0.248 79 I C 2.728 178.785 176.117 -0.101 0.000 1.107 79 I CA 1.140 62.371 61.300 -0.116 0.000 1.373 79 I CB -0.327 37.583 38.000 -0.151 0.000 1.055 79 I HN 0.174 nan 8.210 nan 0.000 0.418 80 Q N 0.263 120.015 119.800 -0.081 0.000 2.369 80 Q HA -0.153 4.220 4.340 0.056 0.000 0.206 80 Q C 2.132 178.096 176.000 -0.061 0.000 0.963 80 Q CA 0.893 56.655 55.803 -0.069 0.000 0.894 80 Q CB -0.182 28.523 28.738 -0.056 0.000 0.965 80 Q HN 0.567 nan 8.270 nan 0.000 0.475 81 Q N -0.400 119.364 119.800 -0.061 0.000 2.170 81 Q HA -0.077 4.297 4.340 0.056 0.000 0.203 81 Q C 1.550 177.514 176.000 -0.061 0.000 0.976 81 Q CA 1.765 57.534 55.803 -0.056 0.000 0.858 81 Q CB -0.173 28.530 28.738 -0.059 0.000 0.907 81 Q HN 0.534 nan 8.270 nan 0.000 0.433 82 T N -4.121 110.388 114.554 -0.074 0.000 3.145 82 T HA 0.515 4.899 4.350 0.056 0.000 0.281 82 T C 0.706 175.345 174.700 -0.101 0.000 1.003 82 T CA 0.183 62.232 62.100 -0.086 0.000 0.901 82 T CB 0.387 69.204 68.868 -0.086 0.000 1.112 82 T HN 0.115 nan 8.240 nan 0.000 0.535 83 A N 1.990 124.758 122.820 -0.086 0.000 3.074 83 A HA 0.319 4.673 4.320 0.056 0.000 0.251 83 A C 0.725 178.277 177.584 -0.053 0.000 1.695 83 A CA -0.491 51.494 52.037 -0.087 0.000 1.343 83 A CB -0.525 18.422 19.000 -0.089 0.000 1.078 83 A HN 0.612 nan 8.150 nan 0.000 0.644 84 Q N 0.564 120.339 119.800 -0.042 0.000 2.454 84 Q HA 0.110 4.483 4.340 0.056 0.000 0.247 84 Q C -0.307 175.734 176.000 0.069 0.000 1.028 84 Q CA 0.130 55.955 55.803 0.035 0.000 0.910 84 Q CB 0.721 29.520 28.738 0.102 0.000 1.276 84 Q HN 0.491 nan 8.270 nan 0.000 0.489 85 K N 0.178 120.635 120.400 0.094 0.000 2.447 85 K HA 0.131 4.484 4.320 0.056 0.000 0.281 85 K C 0.772 177.462 176.600 0.149 0.000 1.031 85 K CA 0.906 57.240 56.287 0.077 0.000 1.019 85 K CB 0.218 32.745 32.500 0.046 0.000 0.918 85 K HN 0.901 nan 8.250 nan 0.000 0.476 86 G N 1.146 110.004 108.800 0.098 0.000 2.213 86 G HA2 -0.239 3.755 3.960 0.056 0.000 0.226 86 G HA3 -0.239 3.755 3.960 0.056 0.000 0.226 86 G C 0.078 175.031 174.900 0.088 0.000 0.992 86 G CA -0.224 44.956 45.100 0.134 0.000 0.632 86 G HN 0.439 nan 8.290 nan 0.000 0.511 87 V N 3.256 123.167 119.914 -0.005 0.000 2.555 87 V HA 0.413 4.566 4.120 0.056 0.000 0.286 87 V C -1.342 174.585 176.094 -0.278 0.000 1.044 87 V CA -0.943 61.190 62.300 -0.279 0.000 1.026 87 V CB 1.197 32.857 31.823 -0.271 0.000 0.981 87 V HN 0.181 nan 8.190 nan 0.000 0.480 88 P HA 0.313 nan 4.420 nan 0.000 0.271 88 P C -0.826 176.400 177.300 -0.124 0.000 1.216 88 P CA -0.039 62.980 63.100 -0.136 0.000 0.771 88 P CB 0.496 32.203 31.700 0.011 0.000 0.864 89 L N 1.765 122.875 121.223 -0.188 0.000 2.346 89 L HA 0.614 4.987 4.340 0.056 0.000 0.276 89 L C 0.398 176.879 176.870 -0.648 0.000 1.006 89 L CA -1.245 53.343 54.840 -0.421 0.000 0.817 89 L CB 1.822 43.719 42.059 -0.270 0.000 1.272 89 L HN 0.321 nan 8.230 nan 0.000 0.421 90 A N 4.262 126.330 122.820 -1.252 0.000 2.451 90 A HA 0.342 4.695 4.320 0.056 0.000 0.266 90 A C -1.477 175.821 177.584 -0.476 0.000 1.119 90 A CA -1.029 50.314 52.037 -1.155 0.000 0.786 90 A CB -0.142 17.818 19.000 -1.734 0.000 1.061 90 A HN 0.616 nan 8.150 nan 0.000 0.503 91 P HA -0.148 nan 4.420 nan 0.000 0.218 91 P C 0.628 177.857 177.300 -0.119 0.000 1.148 91 P CA 1.421 64.449 63.100 -0.120 0.000 0.822 91 P CB 0.163 31.845 31.700 -0.031 0.000 0.784 92 K N -0.352 119.977 120.400 -0.120 0.000 2.417 92 K HA 0.118 4.471 4.320 0.056 0.000 0.196 92 K C 0.324 176.837 176.600 -0.145 0.000 1.023 92 K CA -0.163 56.067 56.287 -0.095 0.000 1.122 92 K CB -0.023 32.459 32.500 -0.030 0.000 0.850 92 K HN -0.009 nan 8.250 nan 0.000 0.521 93 K N 1.484 121.735 120.400 -0.249 0.000 3.071 93 K HA -0.158 4.195 4.320 0.056 0.000 0.265 93 K C -0.582 175.881 176.600 -0.228 0.000 1.060 93 K CA 1.178 57.307 56.287 -0.264 0.000 0.767 93 K CB -1.283 31.115 32.500 -0.170 0.000 1.241 93 K HN 0.419 nan 8.250 nan 0.000 0.486 94 D N -0.519 119.726 120.400 -0.257 0.000 2.571 94 D HA 0.082 4.756 4.640 0.056 0.000 0.239 94 D C 0.343 176.596 176.300 -0.079 0.000 1.267 94 D CA -0.364 53.565 54.000 -0.120 0.000 0.823 94 D CB -0.098 40.691 40.800 -0.018 0.000 1.056 94 D HN 0.448 nan 8.370 nan 0.000 0.494 95 W N -0.605 120.532 121.300 -0.272 0.000 2.937 95 W HA 0.631 5.323 4.660 0.054 0.000 0.360 95 W C -2.159 174.190 176.519 -0.285 0.000 1.215 95 W CA -1.293 55.767 57.345 -0.475 0.000 1.183 95 W CB 0.515 29.366 29.460 -1.015 0.000 1.458 95 W HN -0.180 nan 8.180 nan 0.000 0.574 96 I N 1.751 122.426 120.570 0.175 0.000 2.722 96 I HA 0.654 4.858 4.170 0.056 0.000 0.295 96 I C -0.625 175.690 176.117 0.331 0.000 1.161 96 I CA -0.682 60.688 61.300 0.117 0.000 1.032 96 I CB 2.037 40.026 38.000 -0.017 0.000 1.244 96 I HN 0.656 nan 8.210 nan 0.000 0.421 97 A N 6.794 129.776 122.820 0.269 0.000 2.363 97 A HA 0.553 4.906 4.320 0.056 0.000 0.270 97 A C 0.005 177.637 177.584 0.080 0.000 1.121 97 A CA -0.226 51.941 52.037 0.216 0.000 0.800 97 A CB 0.632 19.703 19.000 0.118 0.000 1.052 97 A HN 0.871 nan 8.150 nan 0.000 0.493 98 L N 1.549 122.816 121.223 0.074 0.000 2.653 98 L HA 0.208 4.582 4.340 0.056 0.000 0.230 98 L C 0.827 177.698 176.870 0.001 0.000 1.055 98 L CA 0.835 55.684 54.840 0.014 0.000 0.880 98 L CB 0.257 42.323 42.059 0.012 0.000 1.195 98 L HN 0.860 nan 8.230 nan 0.000 0.492 99 S N -1.431 114.286 115.700 0.029 0.000 2.643 99 S HA 0.802 5.306 4.470 0.056 0.000 0.270 99 S C -0.667 173.960 174.600 0.045 0.000 1.166 99 S CA -0.270 57.941 58.200 0.018 0.000 0.815 99 S CB 1.905 65.087 63.200 -0.029 0.000 1.139 99 S HN 0.038 nan 8.310 nan 0.000 0.472 100 G N -0.175 108.653 108.800 0.047 0.000 2.690 100 G HA2 0.711 4.704 3.960 0.056 0.000 0.293 100 G HA3 0.711 4.704 3.960 0.056 0.000 0.293 100 G C -1.752 173.217 174.900 0.115 0.000 1.399 100 G CA -0.983 44.096 45.100 -0.035 0.000 0.890 100 G HN 0.721 nan 8.290 nan 0.000 0.485 101 R N -0.071 120.451 120.500 0.037 0.000 2.686 101 R HA 0.717 5.091 4.340 0.056 0.000 0.286 101 R C -0.752 175.653 176.300 0.174 0.000 0.969 101 R CA -0.722 55.500 56.100 0.203 0.000 0.898 101 R CB 2.351 32.757 30.300 0.178 0.000 1.183 101 R HN 0.503 nan 8.270 nan 0.000 0.456 102 S N 1.319 117.205 115.700 0.310 0.000 2.503 102 S HA 0.434 4.938 4.470 0.056 0.000 0.301 102 S C -0.417 174.265 174.600 0.135 0.000 1.087 102 S CA -0.896 57.411 58.200 0.179 0.000 1.042 102 S CB 0.806 64.166 63.200 0.267 0.000 1.043 102 S HN 0.359 nan 8.310 nan 0.000 0.489 103 R N 1.816 122.343 120.500 0.044 0.000 2.734 103 R HA 0.438 4.811 4.340 0.056 0.000 0.266 103 R C -0.271 175.978 176.300 -0.085 0.000 1.044 103 R CA -0.129 55.967 56.100 -0.007 0.000 1.128 103 R CB 0.414 30.691 30.300 -0.038 0.000 1.010 103 R HN 0.472 nan 8.270 nan 0.000 0.461 104 V N 1.292 121.108 119.914 -0.164 0.000 3.216 104 V HA 0.350 4.503 4.120 0.056 0.000 0.302 104 V C -1.175 174.744 176.094 -0.292 0.000 1.286 104 V CA -0.838 61.239 62.300 -0.373 0.000 1.048 104 V CB 2.943 34.438 31.823 -0.547 0.000 1.081 104 V HN 0.392 nan 8.190 nan 0.000 0.442 105 V N 3.749 123.478 119.914 -0.308 0.000 2.398 105 V HA 0.525 4.678 4.120 0.056 0.000 0.286 105 V C -0.092 175.899 176.094 -0.172 0.000 1.026 105 V CA -0.495 61.656 62.300 -0.247 0.000 0.868 105 V CB 1.554 33.244 31.823 -0.221 0.000 0.982 105 V HN 0.669 nan 8.190 nan 0.000 0.443 106 V N 7.484 127.302 119.914 -0.160 0.000 2.472 106 V HA 0.720 4.874 4.120 0.056 0.000 0.290 106 V C -0.918 175.170 176.094 -0.010 0.000 1.037 106 V CA -0.239 61.961 62.300 -0.168 0.000 0.908 106 V CB 1.409 33.141 31.823 -0.151 0.000 0.985 106 V HN 0.867 nan 8.190 nan 0.000 0.454 107 Y N 2.840 123.085 120.300 -0.093 0.000 2.553 107 Y HA 0.674 5.258 4.550 0.056 0.000 0.347 107 Y C -0.745 175.182 175.900 0.044 0.000 1.019 107 Y CA -1.687 56.420 58.100 0.011 0.000 1.032 107 Y CB 1.365 39.861 38.460 0.060 0.000 1.284 107 Y HN 0.561 nan 8.280 nan 0.000 0.466 108 D N 1.852 122.352 120.400 0.168 0.000 2.365 108 D HA 0.048 4.721 4.640 0.056 0.000 0.237 108 D C 0.732 177.200 176.300 0.280 0.000 1.190 108 D CA -0.056 54.020 54.000 0.126 0.000 0.867 108 D CB 0.180 41.066 40.800 0.143 0.000 1.050 108 D HN 0.951 nan 8.370 nan 0.000 0.491 109 H N 0.709 119.789 119.070 0.017 0.000 2.563 109 H HA -0.023 4.566 4.556 0.056 0.000 0.272 109 H C 1.187 176.598 175.328 0.139 0.000 1.005 109 H CA 0.925 57.071 56.048 0.164 0.000 1.171 109 H CB 0.253 30.051 29.762 0.060 0.000 1.351 109 H HN 0.312 nan 8.280 nan 0.000 0.602 110 T N -2.006 112.671 114.554 0.204 0.000 3.088 110 T HA 0.105 4.489 4.350 0.056 0.000 0.259 110 T C 1.492 176.233 174.700 0.069 0.000 1.122 110 T CA 0.262 62.395 62.100 0.054 0.000 1.095 110 T CB 0.144 69.056 68.868 0.074 0.000 0.930 110 T HN 0.434 nan 8.240 nan 0.000 0.508 111 K N -0.358 120.116 120.400 0.124 0.000 2.462 111 K HA 0.446 4.800 4.320 0.056 0.000 0.201 111 K C 0.227 176.888 176.600 0.102 0.000 1.268 111 K CA 0.074 56.419 56.287 0.097 0.000 0.933 111 K CB 0.797 33.359 32.500 0.103 0.000 1.162 111 K HN 0.267 nan 8.250 nan 0.000 0.527 112 L N 0.648 121.981 121.223 0.184 0.000 2.309 112 L HA 0.412 4.786 4.340 0.056 0.000 0.261 112 L C -0.174 176.789 176.870 0.156 0.000 1.021 112 L CA -0.819 54.107 54.840 0.142 0.000 0.823 112 L CB 2.083 44.252 42.059 0.185 0.000 1.366 112 L HN 0.051 nan 8.230 nan 0.000 0.423 113 S N -1.389 114.299 115.700 -0.021 0.000 2.811 113 S HA 0.354 4.857 4.470 0.056 0.000 0.311 113 S C 0.367 174.787 174.600 -0.301 0.000 1.152 113 S CA -0.771 57.391 58.200 -0.063 0.000 0.864 113 S CB 1.597 64.800 63.200 0.006 0.000 1.226 113 S HN 0.660 nan 8.310 nan 0.000 0.541 114 E N 0.524 120.592 120.200 -0.220 0.000 2.267 114 E HA -0.120 4.263 4.350 0.056 0.000 0.197 114 E C 1.504 177.982 176.600 -0.203 0.000 0.998 114 E CA 0.946 57.194 56.400 -0.254 0.000 0.830 114 E CB -0.268 29.416 29.700 -0.027 0.000 0.751 114 E HN 0.513 nan 8.360 nan 0.000 0.491 115 K N 0.647 120.975 120.400 -0.120 0.000 2.211 115 K HA -0.140 4.213 4.320 0.056 0.000 0.204 115 K C 1.232 177.766 176.600 -0.109 0.000 1.047 115 K CA 1.162 57.397 56.287 -0.088 0.000 0.935 115 K CB 0.106 32.572 32.500 -0.056 0.000 0.728 115 K HN 0.143 nan 8.250 nan 0.000 0.452 116 D N -0.277 120.043 120.400 -0.135 0.000 2.354 116 D HA 0.006 4.679 4.640 0.056 0.000 0.209 116 D C 0.734 177.020 176.300 -0.023 0.000 1.015 116 D CA 0.440 54.386 54.000 -0.091 0.000 0.867 116 D CB 0.312 41.068 40.800 -0.073 0.000 0.933 116 D HN 0.081 nan 8.370 nan 0.000 0.520 117 M N 0.905 120.366 119.600 -0.231 0.000 2.114 117 M HA 0.155 4.668 4.480 0.056 0.000 0.293 117 M C 0.680 176.821 176.300 -0.265 0.000 1.201 117 M CA 0.184 55.272 55.300 -0.354 0.000 1.107 117 M CB 0.663 32.528 32.600 -1.225 0.000 1.405 117 M HN -0.224 nan 8.290 nan 0.000 0.486 118 E N 0.535 120.565 120.200 -0.283 0.000 2.221 118 E HA 0.273 4.657 4.350 0.056 0.000 0.268 118 E C 0.083 176.737 176.600 0.091 0.000 0.933 118 E CA -0.491 55.784 56.400 -0.208 0.000 0.809 118 E CB 1.833 31.142 29.700 -0.652 0.000 1.190 118 E HN 0.465 nan 8.360 nan 0.000 0.406 119 K N 0.359 120.821 120.400 0.103 0.000 2.296 119 K HA 0.011 4.365 4.320 0.056 0.000 0.200 119 K C 0.304 177.070 176.600 0.277 0.000 1.048 119 K CA 0.484 56.912 56.287 0.235 0.000 0.966 119 K CB 0.392 32.958 32.500 0.111 0.000 0.754 119 K HN 0.248 nan 8.250 nan 0.000 0.466 120 S N -0.501 115.288 115.700 0.148 0.000 2.547 120 S HA 0.154 4.657 4.470 0.056 0.000 0.281 120 S C 0.422 175.101 174.600 0.131 0.000 1.118 120 S CA -0.743 57.527 58.200 0.116 0.000 0.947 120 S CB 1.940 65.181 63.200 0.068 0.000 1.053 120 S HN -0.019 nan 8.310 nan 0.000 0.482 121 V N 6.074 126.067 119.914 0.131 0.000 2.568 121 V HA -0.099 4.054 4.120 0.056 0.000 0.253 121 V C 1.862 178.117 176.094 0.269 0.000 1.072 121 V CA 2.026 64.466 62.300 0.233 0.000 1.084 121 V CB -0.706 31.104 31.823 -0.021 0.000 0.676 121 V HN 0.873 nan 8.190 nan 0.000 0.469 122 L N -0.365 120.894 121.223 0.059 0.000 2.191 122 L HA -0.158 4.216 4.340 0.056 0.000 0.212 122 L C 2.015 179.044 176.870 0.264 0.000 1.103 122 L CA 1.689 56.621 54.840 0.154 0.000 0.769 122 L CB -0.592 41.487 42.059 0.032 0.000 0.908 122 L HN 0.349 nan 8.230 nan 0.000 0.438 123 D N -1.464 119.000 120.400 0.106 0.000 2.347 123 D HA -0.092 4.582 4.640 0.056 0.000 0.213 123 D C 1.742 178.013 176.300 -0.049 0.000 0.985 123 D CA 0.666 54.674 54.000 0.013 0.000 0.879 123 D CB 0.049 40.809 40.800 -0.067 0.000 0.919 123 D HN 0.293 nan 8.370 nan 0.000 0.526 124 Y N 0.585 120.877 120.300 -0.013 0.000 2.571 124 Y HA 0.104 4.688 4.550 0.056 0.000 0.294 124 Y C 1.910 177.740 175.900 -0.118 0.000 1.141 124 Y CA 0.432 58.317 58.100 -0.359 0.000 1.308 124 Y CB -0.017 38.163 38.460 -0.466 0.000 1.002 124 Y HN -0.090 nan 8.280 nan 0.000 0.551 125 A N 0.306 123.205 122.820 0.133 0.000 2.579 125 A HA 0.268 4.621 4.320 0.056 0.000 0.273 125 A C 0.658 178.284 177.584 0.070 0.000 1.363 125 A CA 0.193 52.219 52.037 -0.018 0.000 0.953 125 A CB -1.138 17.718 19.000 -0.239 0.000 1.034 125 A HN 0.236 nan 8.150 nan 0.000 0.536 126 T N -5.148 109.513 114.554 0.178 0.000 2.940 126 T HA 0.562 4.945 4.350 0.056 0.000 0.288 126 T C -2.432 172.361 174.700 0.155 0.000 1.045 126 T CA -1.848 60.344 62.100 0.154 0.000 1.018 126 T CB 1.604 70.565 68.868 0.155 0.000 1.151 126 T HN -0.107 nan 8.240 nan 0.000 0.529 127 P HA 0.015 nan 4.420 nan 0.000 0.223 127 P C 1.459 178.761 177.300 0.004 0.000 1.151 127 P CA 0.677 63.803 63.100 0.044 0.000 0.787 127 P CB 0.068 31.777 31.700 0.015 0.000 0.788 128 K N -0.730 119.649 120.400 -0.035 0.000 2.127 128 K HA -0.183 4.170 4.320 0.056 0.000 0.208 128 K C 0.827 177.206 176.600 -0.368 0.000 1.047 128 K CA 1.530 57.682 56.287 -0.225 0.000 0.927 128 K CB -0.491 31.827 32.500 -0.304 0.000 0.716 128 K HN 0.188 nan 8.250 nan 0.000 0.450 129 W N 1.901 123.211 121.300 0.016 0.000 3.330 129 W HA 0.210 4.904 4.660 0.056 0.000 0.348 129 W C -0.053 176.489 176.519 0.039 0.000 1.205 129 W CA -0.631 56.744 57.345 0.049 0.000 1.841 129 W CB 0.344 29.862 29.460 0.097 0.000 1.084 129 W HN -0.090 nan 8.180 nan 0.000 0.665 130 K N 0.829 121.303 120.400 0.122 0.000 2.436 130 K HA 0.225 4.579 4.320 0.056 0.000 0.282 130 K C 1.305 177.957 176.600 0.086 0.000 1.044 130 K CA 1.192 57.534 56.287 0.092 0.000 1.028 130 K CB 0.052 32.575 32.500 0.038 0.000 0.919 130 K HN 0.235 nan 8.250 nan 0.000 0.474 131 G N 3.745 112.608 108.800 0.106 0.000 2.155 131 G HA2 -0.297 3.696 3.960 0.056 0.000 0.257 131 G HA3 -0.297 3.696 3.960 0.056 0.000 0.257 131 G C 0.408 175.395 174.900 0.145 0.000 0.983 131 G CA 0.731 45.890 45.100 0.097 0.000 0.676 131 G HN 0.730 nan 8.290 nan 0.000 0.528 132 K N -1.244 119.293 120.400 0.229 0.000 2.477 132 K HA 0.426 4.780 4.320 0.056 0.000 0.208 132 K C -0.191 176.697 176.600 0.480 0.000 1.117 132 K CA -0.299 56.177 56.287 0.315 0.000 1.039 132 K CB 1.042 33.692 32.500 0.250 0.000 0.937 132 K HN 0.333 nan 8.250 nan 0.000 0.570 133 I N 0.511 121.312 120.570 0.385 0.000 2.447 133 I HA 0.360 4.563 4.170 0.056 0.000 0.287 133 I C -0.536 175.732 176.117 0.251 0.000 1.023 133 I CA -0.592 60.865 61.300 0.262 0.000 1.083 133 I CB 1.547 39.618 38.000 0.119 0.000 1.245 133 I HN 0.016 nan 8.210 nan 0.000 0.434 134 G N 6.577 115.520 108.800 0.238 0.000 2.377 134 G HA2 0.530 4.523 3.960 0.056 0.000 0.299 134 G HA3 0.530 4.523 3.960 0.056 0.000 0.299 134 G C -1.512 173.560 174.900 0.287 0.000 1.150 134 G CA -0.254 45.052 45.100 0.344 0.000 0.847 134 G HN 0.697 nan 8.290 nan 0.000 0.501 135 Y N -1.196 119.153 120.300 0.081 0.000 2.625 135 Y HA 0.693 5.276 4.550 0.056 0.000 0.338 135 Y C -1.123 174.718 175.900 -0.098 0.000 1.123 135 Y CA -1.865 56.231 58.100 -0.007 0.000 1.046 135 Y CB 1.586 40.018 38.460 -0.046 0.000 1.299 135 Y HN 0.378 nan 8.280 nan 0.000 0.464 136 V N 2.446 122.255 119.914 -0.175 0.000 2.380 136 V HA 0.186 4.340 4.120 0.056 0.000 0.268 136 V C 0.626 176.388 176.094 -0.553 0.000 1.008 136 V CA 0.099 62.209 62.300 -0.316 0.000 0.823 136 V CB 0.431 32.177 31.823 -0.129 0.000 1.053 136 V HN 1.016 nan 8.190 nan 0.000 0.446 137 S N 1.580 116.838 115.700 -0.736 0.000 2.474 137 S HA -0.154 4.349 4.470 0.056 0.000 0.235 137 S C 1.818 176.188 174.600 -0.382 0.000 0.997 137 S CA 1.340 58.956 58.200 -0.973 0.000 0.949 137 S CB -0.318 62.585 63.200 -0.495 0.000 0.766 137 S HN 0.857 nan 8.310 nan 0.000 0.517 138 T N -0.614 113.807 114.554 -0.222 0.000 3.088 138 T HA 0.145 4.529 4.350 0.056 0.000 0.259 138 T C 0.902 175.606 174.700 0.007 0.000 1.122 138 T CA 0.428 62.484 62.100 -0.072 0.000 1.095 138 T CB -0.484 68.341 68.868 -0.070 0.000 0.930 138 T HN 0.374 nan 8.240 nan 0.000 0.508 139 S N 0.664 116.377 115.700 0.021 0.000 2.549 139 S HA 0.413 4.916 4.470 0.056 0.000 0.283 139 S C 1.785 176.494 174.600 0.181 0.000 1.320 139 S CA -0.112 58.153 58.200 0.109 0.000 1.058 139 S CB 0.552 63.834 63.200 0.137 0.000 0.882 139 S HN 0.453 nan 8.310 nan 0.000 0.498 140 G N 3.673 112.562 108.800 0.149 0.000 2.440 140 G HA2 -0.118 3.876 3.960 0.056 0.000 0.218 140 G HA3 -0.118 3.876 3.960 0.056 0.000 0.218 140 G C 1.553 176.547 174.900 0.158 0.000 1.154 140 G CA 0.782 45.967 45.100 0.141 0.000 0.767 140 G HN 1.060 nan 8.290 nan 0.000 0.552 141 A N 0.068 122.995 122.820 0.178 0.000 2.015 141 A HA 0.156 4.510 4.320 0.056 0.000 0.219 141 A C 2.097 179.788 177.584 0.179 0.000 1.163 141 A CA 1.295 53.428 52.037 0.159 0.000 0.646 141 A CB -0.443 18.663 19.000 0.177 0.000 0.806 141 A HN 0.421 nan 8.150 nan 0.000 0.448 142 F N 0.125 120.138 119.950 0.104 0.000 2.146 142 F HA -0.112 4.448 4.527 0.056 0.000 0.298 142 F C 1.868 177.748 175.800 0.134 0.000 1.096 142 F CA 1.703 59.789 58.000 0.143 0.000 1.275 142 F CB -0.099 38.992 39.000 0.152 0.000 1.008 142 F HN 0.210 nan 8.300 nan 0.000 0.480 143 L N 0.234 121.647 121.223 0.318 0.000 2.046 143 L HA -0.189 4.184 4.340 0.056 0.000 0.208 143 L C 2.355 179.253 176.870 0.047 0.000 1.077 143 L CA 1.438 56.386 54.840 0.180 0.000 0.747 143 L CB -0.523 41.644 42.059 0.180 0.000 0.896 143 L HN 0.132 nan 8.230 nan 0.000 0.432 144 E N -0.290 119.935 120.200 0.041 0.000 2.118 144 E HA -0.311 4.073 4.350 0.056 0.000 0.195 144 E C 1.986 178.548 176.600 -0.064 0.000 0.992 144 E CA 1.351 57.751 56.400 0.001 0.000 0.804 144 E CB -0.159 29.549 29.700 0.014 0.000 0.741 144 E HN 0.537 nan 8.360 nan 0.000 0.458 145 Q N 0.981 120.709 119.800 -0.120 0.000 2.124 145 Q HA -0.103 4.271 4.340 0.056 0.000 0.202 145 Q C 2.141 177.956 176.000 -0.309 0.000 0.977 145 Q CA 1.246 56.904 55.803 -0.241 0.000 0.850 145 Q CB -0.175 28.380 28.738 -0.305 0.000 0.901 145 Q HN 0.092 nan 8.270 nan 0.000 0.429 146 V N -0.521 119.235 119.914 -0.263 0.000 2.358 146 V HA -0.224 3.930 4.120 0.056 0.000 0.246 146 V C 2.279 178.311 176.094 -0.103 0.000 1.047 146 V CA 1.539 63.732 62.300 -0.178 0.000 1.035 146 V CB -0.603 31.178 31.823 -0.070 0.000 0.658 146 V HN 0.268 nan 8.190 nan 0.000 0.452 147 V N 0.525 120.405 119.914 -0.056 0.000 2.287 147 V HA -0.304 3.850 4.120 0.056 0.000 0.248 147 V C 2.737 178.811 176.094 -0.032 0.000 1.053 147 V CA 2.196 64.492 62.300 -0.008 0.000 1.027 147 V CB -1.231 30.601 31.823 0.014 0.000 0.646 147 V HN 0.568 nan 8.190 nan 0.000 0.447 148 A N -0.521 122.253 122.820 -0.076 0.000 1.902 148 A HA -0.155 4.198 4.320 0.056 0.000 0.217 148 A C 2.242 179.755 177.584 -0.118 0.000 1.181 148 A CA 1.796 53.780 52.037 -0.088 0.000 0.623 148 A CB -0.515 18.420 19.000 -0.109 0.000 0.818 148 A HN 0.500 nan 8.150 nan 0.000 0.443 149 L N -0.587 120.524 121.223 -0.186 0.000 2.017 149 L HA -0.171 4.203 4.340 0.056 0.000 0.208 149 L C 2.917 179.729 176.870 -0.097 0.000 1.073 149 L CA 1.488 56.205 54.840 -0.204 0.000 0.745 149 L CB -0.457 41.401 42.059 -0.334 0.000 0.894 149 L HN 0.346 nan 8.230 nan 0.000 0.432 150 S N -0.163 115.508 115.700 -0.048 0.000 2.365 150 S HA -0.235 4.268 4.470 0.056 0.000 0.225 150 S C 1.923 176.532 174.600 0.016 0.000 1.039 150 S CA 1.507 59.721 58.200 0.025 0.000 1.033 150 S CB -0.174 63.088 63.200 0.103 0.000 0.887 150 S HN 0.353 nan 8.310 nan 0.000 0.447 151 K N 0.366 120.767 120.400 0.002 0.000 2.097 151 K HA 0.054 4.408 4.320 0.056 0.000 0.205 151 K C 2.126 178.718 176.600 -0.013 0.000 1.050 151 K CA 1.235 57.521 56.287 -0.001 0.000 0.938 151 K CB -0.171 32.330 32.500 0.001 0.000 0.718 151 K HN 0.363 nan 8.250 nan 0.000 0.442 152 M N -0.156 119.425 119.600 -0.032 0.000 2.357 152 M HA -0.015 4.498 4.480 0.056 0.000 0.266 152 M C 1.182 177.463 176.300 -0.032 0.000 1.095 152 M CA 1.085 56.364 55.300 -0.035 0.000 1.156 152 M CB 0.515 33.081 32.600 -0.057 0.000 1.365 152 M HN -0.130 nan 8.290 nan 0.000 0.447 153 K N -0.153 120.224 120.400 -0.038 0.000 2.481 153 K HA 0.390 4.743 4.320 0.056 0.000 0.210 153 K C 0.334 176.927 176.600 -0.011 0.000 1.161 153 K CA 0.494 56.763 56.287 -0.030 0.000 1.023 153 K CB 1.217 33.686 32.500 -0.052 0.000 0.971 153 K HN 0.346 nan 8.250 nan 0.000 0.577 154 G N 1.944 110.743 108.800 -0.002 0.000 2.690 154 G HA2 -0.187 3.806 3.960 0.056 0.000 0.686 154 G HA3 -0.187 3.806 3.960 0.056 0.000 0.686 154 G C -0.245 174.678 174.900 0.038 0.000 1.277 154 G CA -0.313 44.798 45.100 0.019 0.000 0.799 154 G HN -0.022 nan 8.290 nan 0.000 0.613 155 D N 0.133 120.575 120.400 0.070 0.000 2.178 155 D HA -0.038 4.636 4.640 0.056 0.000 0.201 155 D C 2.423 178.764 176.300 0.068 0.000 0.980 155 D CA 1.394 55.452 54.000 0.097 0.000 0.842 155 D CB 0.048 40.941 40.800 0.154 0.000 0.948 155 D HN 0.563 nan 8.370 nan 0.000 0.472 156 K N 0.129 120.561 120.400 0.054 0.000 2.026 156 K HA -0.080 4.273 4.320 0.056 0.000 0.208 156 K C 2.118 178.749 176.600 0.052 0.000 1.048 156 K CA 0.700 57.016 56.287 0.048 0.000 0.929 156 K CB -0.169 32.354 32.500 0.038 0.000 0.713 156 K HN 0.007 nan 8.250 nan 0.000 0.439 157 V N 1.419 121.357 119.914 0.041 0.000 2.295 157 V HA -0.281 3.873 4.120 0.056 0.000 0.246 157 V C 2.377 178.510 176.094 0.065 0.000 1.049 157 V CA 2.095 64.420 62.300 0.041 0.000 1.024 157 V CB -0.713 31.114 31.823 0.006 0.000 0.648 157 V HN 0.381 nan 8.190 nan 0.000 0.447 158 A N -0.308 122.537 122.820 0.042 0.000 1.883 158 A HA -0.225 4.128 4.320 0.056 0.000 0.217 158 A C 2.173 179.844 177.584 0.145 0.000 1.186 158 A CA 2.214 54.291 52.037 0.066 0.000 0.624 158 A CB -0.645 18.367 19.000 0.020 0.000 0.822 158 A HN 0.443 nan 8.150 nan 0.000 0.444 159 L N 0.502 121.783 121.223 0.096 0.000 2.046 159 L HA -0.164 4.209 4.340 0.056 0.000 0.208 159 L C 2.026 178.955 176.870 0.099 0.000 1.077 159 L CA 2.544 57.437 54.840 0.087 0.000 0.747 159 L CB -0.933 41.160 42.059 0.057 0.000 0.896 159 L HN 0.527 nan 8.230 nan 0.000 0.432 160 N N -1.450 117.313 118.700 0.105 0.000 2.120 160 N HA -0.295 4.479 4.740 0.056 0.000 0.188 160 N C 1.720 177.316 175.510 0.144 0.000 1.024 160 N CA 1.699 54.808 53.050 0.099 0.000 0.852 160 N CB -0.485 38.058 38.487 0.092 0.000 1.003 160 N HN 0.527 nan 8.380 nan 0.000 0.424 161 W N 0.891 122.178 121.300 -0.023 0.000 2.355 161 W HA -0.002 4.691 4.660 0.056 0.000 0.309 161 W C 1.791 178.282 176.519 -0.046 0.000 1.206 161 W CA 1.171 58.495 57.345 -0.035 0.000 1.284 161 W CB -0.488 28.941 29.460 -0.052 0.000 1.145 161 W HN 0.083 nan 8.180 nan 0.000 0.502 162 L N 0.557 121.836 121.223 0.093 0.000 2.042 162 L HA -0.254 4.120 4.340 0.056 0.000 0.210 162 L C 2.524 179.309 176.870 -0.143 0.000 1.076 162 L CA 1.739 56.529 54.840 -0.083 0.000 0.749 162 L CB -0.852 41.257 42.059 0.083 0.000 0.893 162 L HN -0.083 nan 8.230 nan 0.000 0.432 163 K N -0.219 120.147 120.400 -0.057 0.000 2.097 163 K HA -0.107 4.246 4.320 0.056 0.000 0.206 163 K C 2.118 178.658 176.600 -0.099 0.000 1.049 163 K CA 1.192 57.445 56.287 -0.057 0.000 0.933 163 K CB -0.417 32.077 32.500 -0.010 0.000 0.717 163 K HN 0.403 nan 8.250 nan 0.000 0.442 164 G N 1.218 109.948 108.800 -0.117 0.000 2.432 164 G HA2 -0.205 3.788 3.960 0.056 0.000 0.219 164 G HA3 -0.205 3.788 3.960 0.056 0.000 0.219 164 G C 1.448 176.205 174.900 -0.239 0.000 1.135 164 G CA 0.437 45.458 45.100 -0.131 0.000 0.767 164 G HN 0.093 nan 8.290 nan 0.000 0.550 165 L N -0.214 120.733 121.223 -0.459 0.000 2.072 165 L HA 0.015 4.388 4.340 0.056 0.000 0.205 165 L C 2.775 179.369 176.870 -0.460 0.000 1.079 165 L CA 1.252 55.689 54.840 -0.671 0.000 0.752 165 L CB -0.263 41.072 42.059 -1.206 0.000 0.906 165 L HN 0.168 nan 8.230 nan 0.000 0.436 166 K N 0.888 121.111 120.400 -0.295 0.000 2.074 166 K HA -0.268 4.085 4.320 0.056 0.000 0.209 166 K C 1.958 178.525 176.600 -0.054 0.000 1.048 166 K CA 1.949 58.174 56.287 -0.103 0.000 0.926 166 K CB -0.127 32.331 32.500 -0.070 0.000 0.713 166 K HN 0.345 nan 8.250 nan 0.000 0.444 167 E N -0.953 119.205 120.200 -0.070 0.000 2.086 167 E HA -0.077 4.306 4.350 0.056 0.000 0.190 167 E C 1.140 177.734 176.600 -0.011 0.000 0.975 167 E CA 0.921 57.304 56.400 -0.030 0.000 0.813 167 E CB 0.079 29.765 29.700 -0.025 0.000 0.768 167 E HN 0.328 nan 8.360 nan 0.000 0.457 168 N N -0.127 118.560 118.700 -0.021 0.000 2.368 168 N HA 0.075 4.849 4.740 0.056 0.000 0.178 168 N C 0.431 175.986 175.510 0.074 0.000 1.076 168 N CA 0.558 53.629 53.050 0.035 0.000 0.889 168 N CB 1.011 39.538 38.487 0.065 0.000 1.040 168 N HN 0.054 nan 8.380 nan 0.000 0.463 169 G N 0.497 109.326 108.800 0.048 0.000 2.502 169 G HA2 0.419 4.412 3.960 0.056 0.000 0.305 169 G HA3 0.419 4.412 3.960 0.056 0.000 0.305 169 G C -0.457 174.594 174.900 0.251 0.000 1.190 169 G CA -0.349 44.863 45.100 0.188 0.000 0.933 169 G HN -0.062 nan 8.290 nan 0.000 0.503 170 K N 0.286 120.793 120.400 0.177 0.000 2.307 170 K HA 0.294 4.647 4.320 0.056 0.000 0.263 170 K C -1.042 175.222 176.600 -0.559 0.000 0.973 170 K CA -0.720 55.474 56.287 -0.156 0.000 0.846 170 K CB 2.178 34.584 32.500 -0.157 0.000 1.100 170 K HN 0.249 nan 8.250 nan 0.000 0.438 171 L N 4.201 124.960 121.223 -0.773 0.000 2.319 171 L HA 0.268 4.642 4.340 0.056 0.000 0.280 171 L C -1.369 174.907 176.870 -0.991 0.000 1.099 171 L CA 0.213 54.418 54.840 -1.058 0.000 0.828 171 L CB -0.031 41.596 42.059 -0.719 0.000 1.150 171 L HN 0.398 nan 8.230 nan 0.000 0.442 172 Y N 3.245 123.272 120.300 -0.455 0.000 2.468 172 Y HA 0.566 5.150 4.550 0.056 0.000 0.342 172 Y C 1.003 176.743 175.900 -0.266 0.000 1.021 172 Y CA -0.249 57.682 58.100 -0.283 0.000 1.079 172 Y CB 1.886 40.209 38.460 -0.228 0.000 1.226 172 Y HN 0.695 nan 8.280 nan 0.000 0.460 173 A N 2.220 125.024 122.820 -0.026 0.000 1.969 173 A HA 0.023 4.376 4.320 0.056 0.000 0.218 173 A C 0.233 177.777 177.584 -0.066 0.000 1.169 173 A CA 1.282 53.279 52.037 -0.067 0.000 0.635 173 A CB -0.238 18.739 19.000 -0.038 0.000 0.810 173 A HN 0.729 nan 8.150 nan 0.000 0.445 174 K N -2.852 117.513 120.400 -0.060 0.000 2.555 174 K HA 0.326 4.680 4.320 0.056 0.000 0.279 174 K C -0.388 176.099 176.600 -0.187 0.000 0.986 174 K CA -0.757 55.473 56.287 -0.096 0.000 0.880 174 K CB 0.651 33.111 32.500 -0.067 0.000 1.474 174 K HN -0.114 nan 8.250 nan 0.000 0.433 175 N N 0.873 119.380 118.700 -0.321 0.000 2.104 175 N HA -0.179 4.595 4.740 0.056 0.000 0.190 175 N C 1.607 176.755 175.510 -0.603 0.000 1.024 175 N CA 2.189 54.882 53.050 -0.595 0.000 0.853 175 N CB -0.339 37.441 38.487 -1.178 0.000 1.008 175 N HN 0.686 nan 8.380 nan 0.000 0.424 176 S N 0.369 115.782 115.700 -0.478 0.000 2.382 176 S HA -0.064 4.440 4.470 0.056 0.000 0.228 176 S C 2.212 176.694 174.600 -0.196 0.000 1.027 176 S CA 1.033 59.090 58.200 -0.238 0.000 0.991 176 S CB -0.737 62.437 63.200 -0.044 0.000 0.823 176 S HN 0.048 nan 8.310 nan 0.000 0.469 177 V N 2.549 122.350 119.914 -0.188 0.000 2.358 177 V HA -0.087 4.066 4.120 0.056 0.000 0.246 177 V C 3.159 179.012 176.094 -0.400 0.000 1.047 177 V CA 1.583 63.770 62.300 -0.189 0.000 1.035 177 V CB -1.539 30.238 31.823 -0.078 0.000 0.658 177 V HN 0.674 nan 8.190 nan 0.000 0.452 178 A N 0.037 122.586 122.820 -0.453 0.000 1.902 178 A HA -0.198 4.156 4.320 0.056 0.000 0.217 178 A C 2.168 179.477 177.584 -0.460 0.000 1.181 178 A CA 2.119 53.755 52.037 -0.668 0.000 0.623 178 A CB -0.585 18.209 19.000 -0.344 0.000 0.818 178 A HN 0.460 nan 8.150 nan 0.000 0.443 179 L N -0.536 120.505 121.223 -0.302 0.000 2.017 179 L HA -0.181 4.192 4.340 0.056 0.000 0.208 179 L C 2.322 179.096 176.870 -0.161 0.000 1.073 179 L CA 2.266 56.999 54.840 -0.179 0.000 0.745 179 L CB -0.751 41.240 42.059 -0.114 0.000 0.894 179 L HN 0.353 nan 8.230 nan 0.000 0.432 180 Q N -0.039 119.654 119.800 -0.179 0.000 2.124 180 Q HA -0.127 4.247 4.340 0.056 0.000 0.202 180 Q C 2.306 178.211 176.000 -0.157 0.000 0.977 180 Q CA 1.679 57.399 55.803 -0.138 0.000 0.850 180 Q CB -0.674 27.996 28.738 -0.113 0.000 0.901 180 Q HN 0.703 nan 8.270 nan 0.000 0.429 181 A N 0.190 122.842 122.820 -0.280 0.000 1.930 181 A HA -0.099 4.255 4.320 0.056 0.000 0.217 181 A C 2.427 179.927 177.584 -0.140 0.000 1.175 181 A CA 1.326 53.207 52.037 -0.259 0.000 0.627 181 A CB -0.465 18.181 19.000 -0.590 0.000 0.815 181 A HN 0.206 nan 8.150 nan 0.000 0.443 182 V N 0.061 119.889 119.914 -0.143 0.000 2.307 182 V HA -0.183 3.970 4.120 0.056 0.000 0.245 182 V C 2.535 178.619 176.094 -0.017 0.000 1.045 182 V CA 1.942 64.214 62.300 -0.046 0.000 1.024 182 V CB -0.695 31.105 31.823 -0.039 0.000 0.651 182 V HN 0.494 nan 8.190 nan 0.000 0.449 183 E N 0.697 120.877 120.200 -0.034 0.000 2.085 183 E HA -0.201 4.182 4.350 0.056 0.000 0.194 183 E C 1.795 178.391 176.600 -0.006 0.000 0.994 183 E CA 1.214 57.605 56.400 -0.015 0.000 0.801 183 E CB -0.403 29.278 29.700 -0.032 0.000 0.743 183 E HN 0.554 nan 8.360 nan 0.000 0.453 184 N N -0.480 118.209 118.700 -0.018 0.000 2.461 184 N HA 0.004 4.778 4.740 0.056 0.000 0.188 184 N C 1.006 176.524 175.510 0.012 0.000 1.134 184 N CA 0.888 53.935 53.050 -0.006 0.000 0.878 184 N CB 0.739 39.216 38.487 -0.016 0.000 0.972 184 N HN 0.286 nan 8.380 nan 0.000 0.456 185 G N 0.843 109.656 108.800 0.022 0.000 2.162 185 G HA2 -0.328 3.666 3.960 0.056 0.000 0.260 185 G HA3 -0.328 3.666 3.960 0.056 0.000 0.260 185 G C 0.885 175.814 174.900 0.049 0.000 0.976 185 G CA 0.540 45.664 45.100 0.040 0.000 0.655 185 G HN 0.450 nan 8.290 nan 0.000 0.533 186 E N -1.119 119.109 120.200 0.047 0.000 2.107 186 E HA 0.256 4.639 4.350 0.056 0.000 0.191 186 E C 0.923 177.590 176.600 0.111 0.000 0.982 186 E CA 1.255 57.701 56.400 0.076 0.000 0.809 186 E CB 0.469 30.224 29.700 0.093 0.000 0.756 186 E HN 0.547 nan 8.360 nan 0.000 0.459 187 V N 0.875 120.855 119.914 0.109 0.000 2.932 187 V HA 0.166 4.319 4.120 0.056 0.000 0.307 187 V C -2.293 173.887 176.094 0.142 0.000 1.147 187 V CA -1.743 60.649 62.300 0.153 0.000 0.951 187 V CB 2.496 34.454 31.823 0.226 0.000 1.031 187 V HN -0.112 nan 8.190 nan 0.000 0.426 188 P HA 0.300 nan 4.420 nan 0.000 0.240 188 P C -0.079 177.383 177.300 0.272 0.000 1.190 188 P CA 0.541 63.771 63.100 0.217 0.000 0.781 188 P CB 0.693 32.530 31.700 0.230 0.000 0.931 189 A N -0.790 122.189 122.820 0.265 0.000 2.606 189 A HA 0.766 5.120 4.320 0.056 0.000 0.293 189 A C -1.621 175.990 177.584 0.045 0.000 1.082 189 A CA -0.267 51.866 52.037 0.160 0.000 0.685 189 A CB 1.553 20.639 19.000 0.143 0.000 1.284 189 A HN 0.122 nan 8.150 nan 0.000 0.408 190 A N 0.324 123.110 122.820 -0.058 0.000 2.606 190 A HA 0.706 5.060 4.320 0.056 0.000 0.293 190 A C -1.530 175.971 177.584 -0.138 0.000 1.082 190 A CA -0.503 51.492 52.037 -0.069 0.000 0.685 190 A CB 0.836 19.797 19.000 -0.065 0.000 1.284 190 A HN 1.047 nan 8.150 nan 0.000 0.408 191 L N 2.684 123.861 121.223 -0.076 0.000 2.257 191 L HA 0.669 5.042 4.340 0.056 0.000 0.290 191 L C 0.019 176.883 176.870 -0.010 0.000 1.044 191 L CA -0.222 54.584 54.840 -0.058 0.000 0.810 191 L CB 0.244 42.344 42.059 0.068 0.000 1.193 191 L HN 0.783 nan 8.230 nan 0.000 0.425 192 I N -0.466 120.068 120.570 -0.059 0.000 3.509 192 I HA 0.620 4.823 4.170 0.056 0.000 0.311 192 I C -1.013 175.088 176.117 -0.027 0.000 1.178 192 I CA -1.140 60.120 61.300 -0.068 0.000 0.963 192 I CB 2.144 40.056 38.000 -0.146 0.000 1.352 192 I HN 0.301 nan 8.210 nan 0.000 0.482 193 N N 2.208 120.912 118.700 0.008 0.000 2.477 193 N HA 0.238 5.012 4.740 0.056 0.000 0.284 193 N C 0.540 176.008 175.510 -0.071 0.000 1.182 193 N CA -0.533 52.509 53.050 -0.013 0.000 0.949 193 N CB 0.934 39.387 38.487 -0.056 0.000 1.204 193 N HN 0.796 nan 8.380 nan 0.000 0.526 194 N N 1.048 119.783 118.700 0.058 0.000 2.166 194 N HA -0.226 4.548 4.740 0.056 0.000 0.186 194 N C 1.363 177.003 175.510 0.216 0.000 1.019 194 N CA 1.697 54.896 53.050 0.248 0.000 0.856 194 N CB -0.545 38.299 38.487 0.595 0.000 0.993 194 N HN 0.724 nan 8.380 nan 0.000 0.426 195 Y N -0.921 119.451 120.300 0.121 0.000 2.373 195 Y HA 0.095 4.679 4.550 0.057 0.000 0.293 195 Y C 1.969 177.801 175.900 -0.113 0.000 1.129 195 Y CA 0.108 58.164 58.100 -0.073 0.000 1.226 195 Y CB -1.106 37.152 38.460 -0.338 0.000 1.000 195 Y HN -0.175 nan 8.280 nan 0.000 0.549 196 Y N -0.768 119.328 120.300 -0.341 0.000 2.114 196 Y HA -0.282 4.302 4.550 0.058 0.000 0.282 196 Y C 2.398 178.275 175.900 -0.038 0.000 1.165 196 Y CA 1.702 59.718 58.100 -0.140 0.000 1.148 196 Y CB -1.038 37.299 38.460 -0.205 0.000 0.972 196 Y HN 0.353 nan 8.280 nan 0.000 0.504 197 W N -0.864 120.425 121.300 -0.018 0.000 2.409 197 W HA -0.201 4.492 4.660 0.055 0.000 0.299 197 W C 1.761 178.208 176.519 -0.120 0.000 1.203 197 W CA 1.456 58.723 57.345 -0.130 0.000 1.298 197 W CB -0.687 28.606 29.460 -0.277 0.000 1.127 197 W HN 0.073 nan 8.180 nan 0.000 0.528 198 Y N 0.554 120.974 120.300 0.200 0.000 2.314 198 Y HA -0.147 4.438 4.550 0.058 0.000 0.293 198 Y C 2.235 178.161 175.900 0.044 0.000 1.129 198 Y CA 2.077 60.249 58.100 0.120 0.000 1.201 198 Y CB -1.118 37.466 38.460 0.208 0.000 0.999 198 Y HN 0.059 nan 8.280 nan 0.000 0.541 199 N N -0.126 118.659 118.700 0.142 0.000 2.069 199 N HA -0.221 4.553 4.740 0.056 0.000 0.191 199 N C 1.701 177.216 175.510 0.008 0.000 1.031 199 N CA 1.212 54.344 53.050 0.136 0.000 0.852 199 N CB -0.320 38.203 38.487 0.059 0.000 1.018 199 N HN 0.173 nan 8.380 nan 0.000 0.423 200 L N 1.039 122.177 121.223 -0.142 0.000 2.093 200 L HA 0.001 4.375 4.340 0.056 0.000 0.208 200 L C 2.145 178.812 176.870 -0.338 0.000 1.085 200 L CA 1.268 55.972 54.840 -0.227 0.000 0.755 200 L CB -0.538 41.343 42.059 -0.296 0.000 0.904 200 L HN 0.074 nan 8.230 nan 0.000 0.435 201 A N -0.691 121.786 122.820 -0.572 0.000 1.930 201 A HA -0.223 4.131 4.320 0.056 0.000 0.217 201 A C 2.338 179.785 177.584 -0.229 0.000 1.175 201 A CA 1.773 53.474 52.037 -0.561 0.000 0.627 201 A CB -0.541 17.876 19.000 -0.973 0.000 0.815 201 A HN 0.398 nan 8.150 nan 0.000 0.443 202 K N 0.310 120.651 120.400 -0.099 0.000 2.057 202 K HA -0.168 4.186 4.320 0.056 0.000 0.207 202 K C 2.030 178.584 176.600 -0.075 0.000 1.049 202 K CA 1.935 58.188 56.287 -0.057 0.000 0.931 202 K CB -0.213 32.272 32.500 -0.026 0.000 0.714 202 K HN 0.652 nan 8.250 nan 0.000 0.440 203 E N 0.156 120.319 120.200 -0.061 0.000 2.028 203 E HA -0.162 4.221 4.350 0.056 0.000 0.190 203 E C 1.366 177.925 176.600 -0.067 0.000 0.984 203 E CA 1.100 57.468 56.400 -0.053 0.000 0.800 203 E CB 0.084 29.765 29.700 -0.031 0.000 0.758 203 E HN 0.192 nan 8.360 nan 0.000 0.448 204 K N -0.384 119.958 120.400 -0.097 0.000 2.323 204 K HA 0.138 4.492 4.320 0.056 0.000 0.197 204 K C 0.289 176.840 176.600 -0.082 0.000 1.043 204 K CA 0.558 56.792 56.287 -0.088 0.000 0.997 204 K CB 0.802 33.240 32.500 -0.103 0.000 0.807 204 K HN 0.280 nan 8.250 nan 0.000 0.497 205 G N 1.338 110.078 108.800 -0.099 0.000 3.307 205 G HA2 -0.202 3.792 3.960 0.056 0.000 0.686 205 G HA3 -0.202 3.792 3.960 0.056 0.000 0.686 205 G C 0.287 175.135 174.900 -0.086 0.000 0.983 205 G CA -0.143 44.912 45.100 -0.075 0.000 0.804 205 G HN 0.005 nan 8.290 nan 0.000 0.531 206 V N 2.006 121.878 119.914 -0.070 0.000 2.469 206 V HA -0.138 4.016 4.120 0.056 0.000 0.251 206 V C 2.489 178.594 176.094 0.018 0.000 1.064 206 V CA 2.940 65.221 62.300 -0.031 0.000 1.066 206 V CB -0.136 31.750 31.823 0.104 0.000 0.667 206 V HN 0.794 nan 8.190 nan 0.000 0.461 207 E N 0.428 120.646 120.200 0.030 0.000 2.265 207 E HA -0.158 4.225 4.350 0.056 0.000 0.196 207 E C 1.599 178.224 176.600 0.041 0.000 0.996 207 E CA 1.420 57.851 56.400 0.052 0.000 0.832 207 E CB -0.497 29.232 29.700 0.048 0.000 0.756 207 E HN 0.821 nan 8.360 nan 0.000 0.491 208 N N -0.207 118.497 118.700 0.006 0.000 2.280 208 N HA 0.116 4.889 4.740 0.056 0.000 0.192 208 N C -0.027 175.475 175.510 -0.014 0.000 1.109 208 N CA -0.073 52.977 53.050 -0.001 0.000 0.855 208 N CB 0.582 39.057 38.487 -0.019 0.000 0.974 208 N HN -0.035 nan 8.380 nan 0.000 0.482 209 L N 0.521 121.730 121.223 -0.024 0.000 2.325 209 L HA 0.328 4.701 4.340 0.056 0.000 0.278 209 L C 0.976 177.836 176.870 -0.017 0.000 1.023 209 L CA -0.554 54.262 54.840 -0.039 0.000 0.811 209 L CB 1.935 43.943 42.059 -0.086 0.000 1.249 209 L HN -0.033 nan 8.230 nan 0.000 0.431 210 K N 0.395 120.797 120.400 0.004 0.000 2.361 210 K HA 0.047 4.401 4.320 0.056 0.000 0.196 210 K C 0.593 177.149 176.600 -0.073 0.000 1.039 210 K CA 0.139 56.455 56.287 0.048 0.000 1.001 210 K CB 0.408 32.961 32.500 0.087 0.000 0.795 210 K HN 0.693 nan 8.250 nan 0.000 0.495 211 S N 0.574 116.238 115.700 -0.061 0.000 2.654 211 S HA 0.504 5.008 4.470 0.056 0.000 0.283 211 S C -0.107 174.361 174.600 -0.220 0.000 1.180 211 S CA -1.026 57.103 58.200 -0.118 0.000 1.021 211 S CB 1.968 65.205 63.200 0.062 0.000 1.018 211 S HN -0.045 nan 8.310 nan 0.000 0.532 212 R N 0.193 120.252 120.500 -0.734 0.000 2.855 212 R HA 0.564 4.937 4.340 0.056 0.000 0.266 212 R C -1.075 174.559 176.300 -1.111 0.000 1.034 212 R CA -0.818 54.684 56.100 -0.996 0.000 0.944 212 R CB 1.139 30.913 30.300 -0.877 0.000 1.219 212 R HN 0.706 nan 8.270 nan 0.000 0.474 213 L N 1.042 121.648 121.223 -1.028 0.000 2.334 213 L HA 0.465 4.838 4.340 0.056 0.000 0.275 213 L C -0.754 176.087 176.870 -0.048 0.000 1.036 213 L CA -0.926 53.553 54.840 -0.601 0.000 0.807 213 L CB 0.971 42.580 42.059 -0.750 0.000 1.231 213 L HN 0.476 nan 8.230 nan 0.000 0.438 214 Y N 2.229 122.450 120.300 -0.132 0.000 2.331 214 Y HA 0.504 5.088 4.550 0.057 0.000 0.334 214 Y C -1.219 174.542 175.900 -0.232 0.000 0.960 214 Y CA -0.915 57.187 58.100 0.003 0.000 1.130 214 Y CB 1.123 39.620 38.460 0.062 0.000 1.164 214 Y HN 0.249 nan 8.280 nan 0.000 0.458 215 F N 6.125 125.689 119.950 -0.643 0.000 2.415 215 F HA 0.286 4.847 4.527 0.056 0.000 0.348 215 F C 1.116 176.433 175.800 -0.805 0.000 1.119 215 F CA -0.661 57.018 58.000 -0.534 0.000 1.069 215 F CB 1.412 40.234 39.000 -0.297 0.000 1.124 215 F HN 0.466 nan 8.300 nan 0.000 0.472 216 V N 1.349 121.040 119.914 -0.372 0.000 2.453 216 V HA 0.017 4.170 4.120 0.056 0.000 0.247 216 V C 1.212 177.145 176.094 -0.270 0.000 1.048 216 V CA 0.573 62.730 62.300 -0.238 0.000 1.049 216 V CB -0.953 30.825 31.823 -0.074 0.000 0.672 216 V HN 0.942 nan 8.190 nan 0.000 0.457 217 R N -0.146 120.202 120.500 -0.253 0.000 3.819 217 R HA -0.307 4.066 4.340 0.056 0.000 0.488 217 R C 0.730 176.721 176.300 -0.514 0.000 0.241 217 R CA 1.149 57.104 56.100 -0.241 0.000 1.530 217 R CB -1.676 28.571 30.300 -0.088 0.000 1.019 217 R HN 1.146 nan 8.270 nan 0.000 0.557 218 H N -0.049 118.991 119.070 -0.050 0.000 2.580 218 H HA -0.243 4.347 4.556 0.056 0.000 0.316 218 H C -0.051 175.255 175.328 -0.036 0.000 1.073 218 H CA 1.473 57.499 56.048 -0.038 0.000 1.135 218 H CB -2.100 27.650 29.762 -0.020 0.000 1.437 218 H HN 0.574 nan 8.280 nan 0.000 0.404 219 Q N -2.486 117.237 119.800 -0.127 0.000 2.481 219 Q HA -0.288 4.085 4.340 0.056 0.000 0.258 219 Q C 0.070 176.004 176.000 -0.110 0.000 0.961 219 Q CA 1.273 57.022 55.803 -0.089 0.000 1.121 219 Q CB -1.344 27.381 28.738 -0.021 0.000 1.503 219 Q HN 0.891 nan 8.270 nan 0.000 0.544 220 D N 0.069 120.319 120.400 -0.250 0.000 2.400 220 D HA 0.029 4.703 4.640 0.056 0.000 0.238 220 D C -1.278 174.930 176.300 -0.154 0.000 1.157 220 D CA -1.238 52.646 54.000 -0.194 0.000 0.889 220 D CB 0.839 41.449 40.800 -0.316 0.000 1.199 220 D HN -0.166 nan 8.370 nan 0.000 0.436 221 P HA -0.015 nan 4.420 nan 0.000 0.219 221 P C 1.020 178.206 177.300 -0.190 0.000 1.146 221 P CA 1.101 64.098 63.100 -0.173 0.000 0.808 221 P CB 0.106 31.667 31.700 -0.233 0.000 0.779 222 G N -0.546 108.148 108.800 -0.177 0.000 2.848 222 G HA2 0.023 4.016 3.960 0.056 0.000 0.208 222 G HA3 0.023 4.016 3.960 0.056 0.000 0.208 222 G C 1.193 176.019 174.900 -0.123 0.000 1.152 222 G CA 0.513 45.526 45.100 -0.144 0.000 0.789 222 G HN 0.339 nan 8.290 nan 0.000 0.531 223 A N -0.031 122.708 122.820 -0.135 0.000 2.379 223 A HA 0.499 4.853 4.320 0.056 0.000 0.236 223 A C 0.745 178.274 177.584 -0.091 0.000 1.272 223 A CA -0.540 51.430 52.037 -0.113 0.000 0.886 223 A CB -0.082 18.822 19.000 -0.161 0.000 0.962 223 A HN 0.311 nan 8.150 nan 0.000 0.504 224 L N 1.176 122.347 121.223 -0.087 0.000 2.601 224 L HA 0.151 4.524 4.340 0.056 0.000 0.277 224 L C -0.326 176.502 176.870 -0.070 0.000 1.219 224 L CA 0.842 55.642 54.840 -0.066 0.000 0.915 224 L CB 0.396 42.410 42.059 -0.073 0.000 1.160 224 L HN 0.079 nan 8.230 nan 0.000 0.494 225 V N 5.088 124.945 119.914 -0.095 0.000 2.513 225 V HA 0.480 4.634 4.120 0.056 0.000 0.299 225 V C 0.164 176.024 176.094 -0.391 0.000 1.035 225 V CA -0.532 61.621 62.300 -0.245 0.000 0.889 225 V CB 1.834 33.465 31.823 -0.319 0.000 0.988 225 V HN 0.886 nan 8.190 nan 0.000 0.440 226 S N 3.591 119.086 115.700 -0.342 0.000 2.489 226 S HA 0.688 5.192 4.470 0.056 0.000 0.291 226 S C -1.126 173.237 174.600 -0.395 0.000 1.151 226 S CA -0.335 57.717 58.200 -0.246 0.000 1.082 226 S CB 0.735 63.887 63.200 -0.080 0.000 1.019 226 S HN 0.525 nan 8.310 nan 0.000 0.492 227 Y N 1.026 121.315 120.300 -0.018 0.000 2.341 227 Y HA 0.423 5.006 4.550 0.054 0.000 0.337 227 Y C 0.804 176.639 175.900 -0.108 0.000 1.014 227 Y CA -0.579 57.500 58.100 -0.035 0.000 1.111 227 Y CB 1.353 39.816 38.460 0.004 0.000 1.194 227 Y HN 0.483 nan 8.280 nan 0.000 0.462 228 S N 1.248 116.954 115.700 0.010 0.000 2.646 228 S HA 0.854 5.357 4.470 0.056 0.000 0.276 228 S C 0.254 174.828 174.600 -0.044 0.000 1.222 228 S CA -0.277 57.843 58.200 -0.134 0.000 1.014 228 S CB 1.474 64.545 63.200 -0.215 0.000 0.991 228 S HN 0.969 nan 8.310 nan 0.000 0.533 229 G N -0.371 108.372 108.800 -0.095 0.000 2.554 229 G HA2 0.710 4.704 3.960 0.056 0.000 0.306 229 G HA3 0.710 4.704 3.960 0.056 0.000 0.306 229 G C -1.943 173.109 174.900 0.253 0.000 1.320 229 G CA -0.089 45.106 45.100 0.159 0.000 0.800 229 G HN 0.976 nan 8.290 nan 0.000 0.481 230 A N -1.590 121.431 122.820 0.335 0.000 2.556 230 A HA 1.078 5.432 4.320 0.056 0.000 0.294 230 A C -0.513 177.031 177.584 -0.067 0.000 1.091 230 A CA 0.134 52.347 52.037 0.295 0.000 0.704 230 A CB 1.559 20.714 19.000 0.257 0.000 1.300 230 A HN 2.485 nan 8.150 nan 0.000 0.406 231 A N 0.080 122.884 122.820 -0.027 0.000 2.549 231 A HA 0.690 5.043 4.320 0.056 0.000 0.297 231 A C -1.167 176.464 177.584 0.077 0.000 1.061 231 A CA -0.435 51.521 52.037 -0.134 0.000 0.690 231 A CB 1.174 19.945 19.000 -0.383 0.000 1.287 231 A HN 1.437 nan 8.150 nan 0.000 0.402 232 V N 2.970 122.910 119.914 0.044 0.000 2.509 232 V HA 0.276 4.429 4.120 0.056 0.000 0.284 232 V C -0.034 176.091 176.094 0.051 0.000 1.047 232 V CA -0.656 61.681 62.300 0.061 0.000 0.952 232 V CB 1.245 33.093 31.823 0.041 0.000 0.988 232 V HN 0.708 nan 8.190 nan 0.000 0.469 233 L N 4.450 125.697 121.223 0.040 0.000 2.380 233 L HA 0.264 4.637 4.340 0.056 0.000 0.273 233 L C 1.462 178.335 176.870 0.006 0.000 1.138 233 L CA 0.477 55.326 54.840 0.015 0.000 0.832 233 L CB 0.455 42.491 42.059 -0.039 0.000 1.124 233 L HN 0.751 nan 8.230 nan 0.000 0.454 234 K N 2.702 123.108 120.400 0.009 0.000 2.148 234 K HA -0.092 4.262 4.320 0.056 0.000 0.204 234 K C 1.630 178.228 176.600 -0.002 0.000 1.050 234 K CA 1.267 57.558 56.287 0.007 0.000 0.942 234 K CB 0.312 32.819 32.500 0.011 0.000 0.724 234 K HN 0.786 nan 8.250 nan 0.000 0.446 235 A N 0.664 123.477 122.820 -0.012 0.000 2.172 235 A HA -0.038 4.316 4.320 0.056 0.000 0.216 235 A C 1.056 178.628 177.584 -0.020 0.000 1.154 235 A CA 0.619 52.646 52.037 -0.018 0.000 0.701 235 A CB -0.272 18.711 19.000 -0.028 0.000 0.789 235 A HN 0.299 nan 8.150 nan 0.000 0.465 236 S N -0.242 115.447 115.700 -0.019 0.000 2.537 236 S HA 0.179 4.683 4.470 0.056 0.000 0.286 236 S C 0.547 175.143 174.600 -0.006 0.000 1.299 236 S CA -0.138 58.052 58.200 -0.017 0.000 1.067 236 S CB 0.336 63.530 63.200 -0.011 0.000 0.864 236 S HN 0.419 nan 8.310 nan 0.000 0.494 237 K N 3.291 123.688 120.400 -0.006 0.000 2.493 237 K HA 0.227 4.580 4.320 0.056 0.000 0.207 237 K C 0.071 176.673 176.600 0.004 0.000 1.033 237 K CA -0.143 56.144 56.287 0.000 0.000 1.161 237 K CB 0.146 32.646 32.500 -0.001 0.000 0.873 237 K HN 0.366 nan 8.250 nan 0.000 0.491 238 N N 1.300 120.003 118.700 0.006 0.000 2.735 238 N HA 0.060 4.833 4.740 0.056 0.000 0.312 238 N C 0.493 176.017 175.510 0.025 0.000 1.843 238 N CA 0.019 53.078 53.050 0.015 0.000 0.945 238 N CB 0.360 38.854 38.487 0.013 0.000 1.299 238 N HN 0.027 nan 8.380 nan 0.000 0.489 239 Q N 0.089 119.903 119.800 0.023 0.000 2.096 239 Q HA -0.093 4.281 4.340 0.056 0.000 0.204 239 Q C 1.658 177.684 176.000 0.043 0.000 0.982 239 Q CA 1.566 57.386 55.803 0.029 0.000 0.850 239 Q CB -0.276 28.475 28.738 0.021 0.000 0.901 239 Q HN 0.562 nan 8.270 nan 0.000 0.422 240 A N 1.537 124.383 122.820 0.043 0.000 1.892 240 A HA -0.240 4.114 4.320 0.056 0.000 0.218 240 A C 1.986 179.624 177.584 0.090 0.000 1.188 240 A CA 1.800 53.871 52.037 0.057 0.000 0.631 240 A CB -0.498 18.528 19.000 0.044 0.000 0.822 240 A HN 0.416 nan 8.150 nan 0.000 0.447 241 E N -0.549 119.707 120.200 0.094 0.000 2.107 241 E HA 0.006 4.389 4.350 0.056 0.000 0.191 241 E C 2.344 179.041 176.600 0.161 0.000 0.982 241 E CA 0.663 57.152 56.400 0.149 0.000 0.809 241 E CB -0.262 29.514 29.700 0.125 0.000 0.756 241 E HN 0.614 nan 8.360 nan 0.000 0.459 242 A N 1.691 124.571 122.820 0.101 0.000 1.883 242 A HA -0.239 4.115 4.320 0.056 0.000 0.217 242 A C 2.157 179.818 177.584 0.128 0.000 1.186 242 A CA 1.284 53.382 52.037 0.101 0.000 0.624 242 A CB -0.373 18.666 19.000 0.064 0.000 0.822 242 A HN 0.116 nan 8.150 nan 0.000 0.444 243 Q N -0.462 119.398 119.800 0.099 0.000 2.124 243 Q HA -0.212 4.162 4.340 0.056 0.000 0.202 243 Q C 2.071 178.138 176.000 0.113 0.000 0.977 243 Q CA 1.905 57.757 55.803 0.083 0.000 0.850 243 Q CB -0.348 28.425 28.738 0.059 0.000 0.901 243 Q HN 0.740 nan 8.270 nan 0.000 0.429 244 K N 0.540 121.042 120.400 0.171 0.000 2.057 244 K HA -0.144 4.210 4.320 0.056 0.000 0.207 244 K C 1.789 178.562 176.600 0.288 0.000 1.049 244 K CA 0.884 57.326 56.287 0.258 0.000 0.931 244 K CB -0.452 32.243 32.500 0.325 0.000 0.714 244 K HN 0.070 nan 8.250 nan 0.000 0.440 245 F N 0.404 120.307 119.950 -0.078 0.000 2.102 245 F HA -0.123 4.434 4.527 0.051 0.000 0.298 245 F C 1.751 177.434 175.800 -0.195 0.000 1.105 245 F CA 1.340 58.991 58.000 -0.581 0.000 1.239 245 F CB -0.482 38.053 39.000 -0.776 0.000 0.991 245 F HN -0.137 nan 8.300 nan 0.000 0.474 246 V N 0.567 120.407 119.914 -0.122 0.000 2.407 246 V HA -0.296 3.858 4.120 0.056 0.000 0.248 246 V C 2.049 178.073 176.094 -0.116 0.000 1.055 246 V CA 2.149 64.351 62.300 -0.164 0.000 1.049 246 V CB -0.774 31.033 31.823 -0.026 0.000 0.662 246 V HN 0.275 nan 8.190 nan 0.000 0.455 247 D N -0.400 119.990 120.400 -0.017 0.000 2.149 247 D HA -0.196 4.478 4.640 0.056 0.000 0.198 247 D C 1.844 178.158 176.300 0.024 0.000 0.990 247 D CA 1.281 55.291 54.000 0.016 0.000 0.839 247 D CB -0.337 40.510 40.800 0.078 0.000 0.948 247 D HN 0.484 nan 8.370 nan 0.000 0.460 248 F N 1.198 121.096 119.950 -0.087 0.000 2.134 248 F HA -0.081 4.449 4.527 0.004 0.000 0.299 248 F C 2.024 177.729 175.800 -0.159 0.000 1.097 248 F CA 1.013 58.984 58.000 -0.049 0.000 1.264 248 F CB -0.281 38.774 39.000 0.091 0.000 1.001 248 F HN -0.116 nan 8.300 nan 0.000 0.479 249 L N -0.192 120.822 121.223 -0.348 0.000 2.265 249 L HA -0.135 4.238 4.340 0.056 0.000 0.215 249 L C 2.450 179.153 176.870 -0.278 0.000 1.117 249 L CA 1.008 55.616 54.840 -0.388 0.000 0.782 249 L CB -0.906 40.950 42.059 -0.338 0.000 0.914 249 L HN 0.276 nan 8.230 nan 0.000 0.441 250 A N -0.778 121.912 122.820 -0.215 0.000 2.195 250 A HA 0.077 4.431 4.320 0.056 0.000 0.210 250 A C 1.357 178.846 177.584 -0.158 0.000 1.165 250 A CA 0.324 52.272 52.037 -0.148 0.000 0.806 250 A CB -0.141 18.800 19.000 -0.098 0.000 0.847 250 A HN 0.391 nan 8.150 nan 0.000 0.482 251 S N -0.533 115.035 115.700 -0.220 0.000 2.593 251 S HA 0.201 4.704 4.470 0.056 0.000 0.269 251 S C 0.963 175.441 174.600 -0.203 0.000 1.334 251 S CA 0.242 58.330 58.200 -0.187 0.000 1.015 251 S CB 1.160 64.256 63.200 -0.174 0.000 0.912 251 S HN 0.386 nan 8.310 nan 0.000 0.541 252 K N 1.367 121.694 120.400 -0.122 0.000 2.020 252 K HA -0.229 4.125 4.320 0.056 0.000 0.212 252 K C 2.211 178.732 176.600 -0.132 0.000 1.050 252 K CA 1.992 58.220 56.287 -0.098 0.000 0.929 252 K CB -0.373 32.097 32.500 -0.049 0.000 0.714 252 K HN 0.734 nan 8.250 nan 0.000 0.443 253 K N -0.558 119.759 120.400 -0.137 0.000 2.044 253 K HA -0.149 4.205 4.320 0.056 0.000 0.210 253 K C 2.027 178.425 176.600 -0.336 0.000 1.049 253 K CA 1.891 58.098 56.287 -0.133 0.000 0.927 253 K CB -0.463 32.048 32.500 0.019 0.000 0.713 253 K HN 0.373 nan 8.250 nan 0.000 0.443 254 G N 0.046 108.355 108.800 -0.819 0.000 2.402 254 G HA2 -0.234 3.759 3.960 0.056 0.000 0.216 254 G HA3 -0.234 3.759 3.960 0.056 0.000 0.216 254 G C 1.328 176.005 174.900 -0.373 0.000 1.162 254 G CA 0.342 44.827 45.100 -1.024 0.000 0.777 254 G HN 0.280 nan 8.290 nan 0.000 0.539 255 Q N 0.322 119.960 119.800 -0.271 0.000 2.124 255 Q HA -0.086 4.287 4.340 0.056 0.000 0.202 255 Q C 2.406 178.360 176.000 -0.076 0.000 0.977 255 Q CA 1.214 56.938 55.803 -0.132 0.000 0.850 255 Q CB -0.182 28.492 28.738 -0.107 0.000 0.901 255 Q HN 0.640 nan 8.270 nan 0.000 0.429 256 E N 0.579 120.733 120.200 -0.077 0.000 2.106 256 E HA -0.125 4.259 4.350 0.056 0.000 0.192 256 E C 1.948 178.551 176.600 0.004 0.000 0.984 256 E CA 0.833 57.217 56.400 -0.027 0.000 0.806 256 E CB -0.049 29.639 29.700 -0.020 0.000 0.750 256 E HN 0.310 nan 8.360 nan 0.000 0.458 257 A N 1.274 124.098 122.820 0.007 0.000 1.877 257 A HA -0.172 4.181 4.320 0.056 0.000 0.216 257 A C 2.171 179.798 177.584 0.071 0.000 1.186 257 A CA 1.059 53.137 52.037 0.067 0.000 0.620 257 A CB -0.585 18.496 19.000 0.136 0.000 0.822 257 A HN 0.237 nan 8.150 nan 0.000 0.443 258 L N 0.692 121.943 121.223 0.047 0.000 1.989 258 L HA -0.161 4.213 4.340 0.056 0.000 0.211 258 L C 2.529 179.427 176.870 0.047 0.000 1.071 258 L CA 2.733 57.607 54.840 0.056 0.000 0.749 258 L CB -0.625 41.455 42.059 0.035 0.000 0.890 258 L HN 0.400 nan 8.230 nan 0.000 0.431 259 V N -2.504 117.431 119.914 0.036 0.000 2.626 259 V HA -0.035 4.118 4.120 0.056 0.000 0.252 259 V C 2.475 178.679 176.094 0.184 0.000 1.067 259 V CA 1.266 63.605 62.300 0.066 0.000 1.081 259 V CB -1.847 29.997 31.823 0.035 0.000 0.686 259 V HN 0.458 nan 8.190 nan 0.000 0.468 260 A N 0.517 123.408 122.820 0.119 0.000 2.015 260 A HA 0.228 4.582 4.320 0.056 0.000 0.219 260 A C 2.361 180.053 177.584 0.179 0.000 1.163 260 A CA 1.977 54.071 52.037 0.096 0.000 0.646 260 A CB -0.657 18.367 19.000 0.041 0.000 0.806 260 A HN 0.932 nan 8.150 nan 0.000 0.448 261 A N -1.725 121.201 122.820 0.178 0.000 2.044 261 A HA 0.422 4.776 4.320 0.056 0.000 0.213 261 A C 1.185 178.843 177.584 0.123 0.000 1.169 261 A CA 0.697 52.821 52.037 0.146 0.000 0.724 261 A CB 0.086 19.146 19.000 0.100 0.000 0.840 261 A HN 0.420 nan 8.150 nan 0.000 0.463 262 R N -1.862 118.667 120.500 0.048 0.000 2.604 262 R HA 0.518 4.892 4.340 0.056 0.000 0.270 262 R C -1.045 174.918 176.300 -0.562 0.000 1.052 262 R CA 0.004 55.921 56.100 -0.305 0.000 0.902 262 R CB 1.483 31.592 30.300 -0.317 0.000 1.233 262 R HN 0.108 nan 8.270 nan 0.000 0.455 263 A N 3.676 125.870 122.820 -1.044 0.000 3.033 263 A HA 0.176 4.530 4.320 0.056 0.000 0.250 263 A C -0.304 176.938 177.584 -0.569 0.000 1.633 263 A CA -0.040 51.341 52.037 -1.093 0.000 1.290 263 A CB -0.302 17.991 19.000 -1.180 0.000 1.048 263 A HN 0.640 nan 8.150 nan 0.000 0.648 264 E N -0.228 119.714 120.200 -0.430 0.000 2.283 264 E HA 0.304 4.688 4.350 0.056 0.000 0.271 264 E C -1.235 175.181 176.600 -0.307 0.000 1.031 264 E CA -0.606 55.617 56.400 -0.296 0.000 0.868 264 E CB 0.852 30.434 29.700 -0.197 0.000 1.094 264 E HN 0.538 nan 8.360 nan 0.000 0.401 265 Y N 2.472 122.736 120.300 -0.059 0.000 2.436 265 Y HA 0.093 4.677 4.550 0.056 0.000 0.336 265 Y C -1.708 174.175 175.900 -0.027 0.000 1.049 265 Y CA -1.881 56.208 58.100 -0.018 0.000 1.294 265 Y CB 0.041 38.545 38.460 0.073 0.000 1.179 265 Y HN 0.253 nan 8.280 nan 0.000 0.520 266 P HA 0.068 nan 4.420 nan 0.000 0.274 266 P C 0.068 177.382 177.300 0.022 0.000 1.231 266 P CA -0.033 63.082 63.100 0.025 0.000 0.790 266 P CB 1.381 33.086 31.700 0.008 0.000 0.951 267 L N 0.211 121.408 121.223 -0.044 0.000 2.640 267 L HA 0.213 4.586 4.340 0.056 0.000 0.230 267 L C 1.425 178.252 176.870 -0.072 0.000 1.123 267 L CA 0.026 54.794 54.840 -0.120 0.000 0.900 267 L CB -0.164 41.788 42.059 -0.178 0.000 1.146 267 L HN 0.277 nan 8.230 nan 0.000 0.484 268 R N 0.359 120.833 120.500 -0.045 0.000 2.491 268 R HA 0.225 4.599 4.340 0.056 0.000 0.283 268 R C 1.058 177.358 176.300 -0.001 0.000 1.072 268 R CA 0.239 56.321 56.100 -0.030 0.000 1.048 268 R CB 1.195 31.471 30.300 -0.040 0.000 0.983 268 R HN 0.053 nan 8.270 nan 0.000 0.450 269 A N 2.333 125.157 122.820 0.007 0.000 2.169 269 A HA -0.091 4.262 4.320 0.056 0.000 0.212 269 A C 0.678 178.273 177.584 0.018 0.000 1.153 269 A CA 0.930 52.983 52.037 0.026 0.000 0.756 269 A CB -0.018 18.998 19.000 0.027 0.000 0.813 269 A HN 0.789 nan 8.150 nan 0.000 0.471 270 D N -0.815 119.588 120.400 0.005 0.000 2.501 270 D HA 0.247 4.920 4.640 0.056 0.000 0.226 270 D C -0.416 175.884 176.300 -0.001 0.000 1.198 270 D CA -0.187 53.814 54.000 0.002 0.000 0.830 270 D CB -0.228 40.570 40.800 -0.004 0.000 1.014 270 D HN 0.019 nan 8.370 nan 0.000 0.496 271 V N 1.303 121.218 119.914 0.001 0.000 2.409 271 V HA 0.375 4.528 4.120 0.056 0.000 0.291 271 V C 0.380 176.479 176.094 0.008 0.000 1.020 271 V CA -1.126 61.172 62.300 -0.003 0.000 0.848 271 V CB 1.751 33.565 31.823 -0.015 0.000 0.990 271 V HN 0.227 nan 8.190 nan 0.000 0.430 272 V N 2.248 122.166 119.914 0.006 0.000 2.644 272 V HA 0.721 4.874 4.120 0.056 0.000 0.295 272 V C 0.336 176.433 176.094 0.005 0.000 1.053 272 V CA -0.344 61.961 62.300 0.008 0.000 0.987 272 V CB 1.724 33.553 31.823 0.009 0.000 1.006 272 V HN 0.789 nan 8.190 nan 0.000 0.472 273 S N 3.796 119.497 115.700 0.002 0.000 2.499 273 S HA 0.497 5.000 4.470 0.056 0.000 0.279 273 S C -1.113 173.500 174.600 0.021 0.000 1.219 273 S CA -1.299 56.914 58.200 0.022 0.000 1.062 273 S CB 1.247 64.442 63.200 -0.008 0.000 0.978 273 S HN 0.852 nan 8.310 nan 0.000 0.489 274 P HA 0.035 nan 4.420 nan 0.000 0.237 274 P C 0.509 177.711 177.300 -0.163 0.000 1.178 274 P CA 0.642 63.674 63.100 -0.113 0.000 0.766 274 P CB -0.111 31.464 31.700 -0.208 0.000 0.876 275 F N -0.157 119.754 119.950 -0.066 0.000 2.811 275 F HA 0.133 4.692 4.527 0.054 0.000 0.301 275 F C 1.022 176.812 175.800 -0.016 0.000 1.151 275 F CA 0.197 58.171 58.000 -0.043 0.000 1.412 275 F CB -0.886 38.049 39.000 -0.109 0.000 1.113 275 F HN -0.060 nan 8.300 nan 0.000 0.579 276 N N 0.959 119.719 118.700 0.100 0.000 2.754 276 N HA -0.209 4.564 4.740 0.056 0.000 0.248 276 N C -0.467 175.049 175.510 0.009 0.000 1.093 276 N CA 0.166 53.279 53.050 0.104 0.000 0.699 276 N CB -1.423 37.197 38.487 0.221 0.000 1.016 276 N HN 0.206 nan 8.380 nan 0.000 0.552 277 L N 0.594 121.671 121.223 -0.243 0.000 2.461 277 L HA 0.098 4.471 4.340 0.056 0.000 0.272 277 L C 1.215 178.059 176.870 -0.044 0.000 1.197 277 L CA -0.069 54.547 54.840 -0.374 0.000 0.836 277 L CB 0.301 42.028 42.059 -0.554 0.000 1.105 277 L HN 0.273 nan 8.230 nan 0.000 0.477 278 E N 2.681 122.913 120.200 0.053 0.000 2.409 278 E HA 0.138 4.521 4.350 0.056 0.000 0.257 278 E C -2.290 174.372 176.600 0.103 0.000 1.150 278 E CA -1.570 54.849 56.400 0.031 0.000 0.942 278 E CB -0.221 29.411 29.700 -0.113 0.000 0.979 278 E HN 0.381 nan 8.360 nan 0.000 0.447 279 P HA -0.094 nan 4.420 nan 0.000 0.268 279 P C -0.367 176.954 177.300 0.037 0.000 1.205 279 P CA 0.118 63.265 63.100 0.078 0.000 0.771 279 P CB 0.251 31.971 31.700 0.033 0.000 0.858 280 Y N 4.573 124.874 120.300 0.002 0.000 2.102 280 Y HA -0.337 4.247 4.550 0.057 0.000 0.280 280 Y C 2.025 177.850 175.900 -0.125 0.000 1.178 280 Y CA 2.329 60.364 58.100 -0.109 0.000 1.146 280 Y CB -0.422 38.036 38.460 -0.004 0.000 0.968 280 Y HN 0.521 nan 8.280 nan 0.000 0.504 281 E N -0.111 119.989 120.200 -0.167 0.000 2.204 281 E HA -0.211 4.172 4.350 0.056 0.000 0.195 281 E C 1.712 178.144 176.600 -0.281 0.000 0.990 281 E CA 1.427 57.675 56.400 -0.253 0.000 0.821 281 E CB -0.389 29.285 29.700 -0.043 0.000 0.750 281 E HN 0.462 nan 8.360 nan 0.000 0.477 282 K N 0.687 120.946 120.400 -0.235 0.000 2.365 282 K HA 0.027 4.381 4.320 0.056 0.000 0.199 282 K C 2.192 178.616 176.600 -0.293 0.000 1.045 282 K CA 0.404 56.562 56.287 -0.214 0.000 0.962 282 K CB -0.025 32.375 32.500 -0.166 0.000 0.759 282 K HN 0.299 nan 8.250 nan 0.000 0.469 283 L N 0.887 121.859 121.223 -0.419 0.000 2.191 283 L HA -0.117 4.256 4.340 0.056 0.000 0.212 283 L C 0.176 176.864 176.870 -0.303 0.000 1.103 283 L CA 0.737 55.325 54.840 -0.420 0.000 0.769 283 L CB -0.625 41.111 42.059 -0.537 0.000 0.908 283 L HN 0.267 nan 8.230 nan 0.000 0.438 284 E N -0.427 119.588 120.200 -0.308 0.000 2.252 284 E HA -0.209 4.174 4.350 0.056 0.000 0.218 284 E C 0.280 176.768 176.600 -0.188 0.000 1.253 284 E CA 0.047 56.320 56.400 -0.212 0.000 0.705 284 E CB -1.087 28.536 29.700 -0.130 0.000 1.172 284 E HN 0.515 nan 8.360 nan 0.000 0.369 285 A N 1.588 124.277 122.820 -0.218 0.000 2.498 285 A HA 0.327 4.681 4.320 0.056 0.000 0.239 285 A C -1.414 176.142 177.584 -0.047 0.000 1.068 285 A CA -0.803 51.165 52.037 -0.114 0.000 0.766 285 A CB 0.161 19.138 19.000 -0.039 0.000 1.003 285 A HN 0.125 nan 8.150 nan 0.000 0.497 286 P HA 0.219 nan 4.420 nan 0.000 0.272 286 P C -0.635 176.692 177.300 0.044 0.000 1.240 286 P CA -0.193 62.902 63.100 -0.008 0.000 0.791 286 P CB 0.677 32.359 31.700 -0.030 0.000 0.978 287 V N 2.339 122.276 119.914 0.039 0.000 2.385 287 V HA 0.212 4.365 4.120 0.056 0.000 0.269 287 V C 0.408 176.530 176.094 0.047 0.000 1.043 287 V CA -0.192 62.142 62.300 0.057 0.000 0.906 287 V CB 1.109 32.956 31.823 0.039 0.000 0.995 287 V HN 0.263 nan 8.190 nan 0.000 0.467 288 V N 4.177 124.131 119.914 0.068 0.000 2.709 288 V HA 0.458 4.611 4.120 0.056 0.000 0.308 288 V C 0.277 176.410 176.094 0.064 0.000 1.062 288 V CA -0.736 61.595 62.300 0.052 0.000 0.901 288 V CB 2.354 34.203 31.823 0.043 0.000 1.003 288 V HN 0.944 nan 8.190 nan 0.000 0.425 289 S N 3.383 119.113 115.700 0.050 0.000 2.569 289 S HA 0.508 5.011 4.470 0.056 0.000 0.274 289 S C 0.502 175.138 174.600 0.060 0.000 1.353 289 S CA 0.081 58.316 58.200 0.057 0.000 1.023 289 S CB 0.771 63.998 63.200 0.045 0.000 0.876 289 S HN 1.656 nan 8.310 nan 0.000 0.540 290 A N 2.302 125.161 122.820 0.065 0.000 2.531 290 A HA 0.392 4.746 4.320 0.056 0.000 0.236 290 A C 0.819 178.420 177.584 0.029 0.000 1.062 290 A CA -0.230 51.833 52.037 0.043 0.000 0.760 290 A CB -0.691 18.325 19.000 0.027 0.000 0.995 290 A HN 0.878 nan 8.150 nan 0.000 0.501 291 T N 2.706 117.270 114.554 0.018 0.000 2.867 291 T HA 0.379 4.762 4.350 0.056 0.000 0.297 291 T C 0.944 175.651 174.700 0.012 0.000 0.989 291 T CA 0.824 62.934 62.100 0.017 0.000 1.159 291 T CB -0.069 68.808 68.868 0.014 0.000 0.928 291 T HN 0.944 nan 8.240 nan 0.000 0.538 292 T N 0.101 114.669 114.554 0.023 0.000 2.936 292 T HA 0.640 5.024 4.350 0.056 0.000 0.282 292 T C 1.668 176.385 174.700 0.028 0.000 1.003 292 T CA -0.552 61.562 62.100 0.023 0.000 1.005 292 T CB 1.319 70.202 68.868 0.026 0.000 1.097 292 T HN 0.437 nan 8.240 nan 0.000 0.532 293 A N -0.045 122.791 122.820 0.026 0.000 1.933 293 A HA -0.107 4.247 4.320 0.056 0.000 0.218 293 A C 2.368 179.977 177.584 0.042 0.000 1.175 293 A CA 1.814 53.870 52.037 0.031 0.000 0.628 293 A CB -1.136 17.880 19.000 0.026 0.000 0.814 293 A HN 0.967 nan 8.150 nan 0.000 0.444 294 Q N -0.391 119.433 119.800 0.040 0.000 2.084 294 Q HA -0.234 4.140 4.340 0.056 0.000 0.202 294 Q C 1.190 177.235 176.000 0.076 0.000 0.978 294 Q CA 1.829 57.661 55.803 0.048 0.000 0.844 294 Q CB -0.201 28.555 28.738 0.029 0.000 0.898 294 Q HN 0.619 nan 8.270 nan 0.000 0.426 295 D N 0.425 120.866 120.400 0.068 0.000 2.117 295 D HA -0.137 4.536 4.640 0.056 0.000 0.197 295 D C 1.738 178.104 176.300 0.110 0.000 0.987 295 D CA 1.133 55.191 54.000 0.097 0.000 0.829 295 D CB -0.022 40.819 40.800 0.067 0.000 0.961 295 D HN 0.260 nan 8.370 nan 0.000 0.460 296 K N 0.537 120.983 120.400 0.076 0.000 2.057 296 K HA -0.111 4.243 4.320 0.056 0.000 0.206 296 K C 2.109 178.754 176.600 0.074 0.000 1.050 296 K CA 0.879 57.207 56.287 0.068 0.000 0.935 296 K CB 0.013 32.544 32.500 0.052 0.000 0.715 296 K HN 0.172 nan 8.250 nan 0.000 0.439 297 E N -0.462 119.787 120.200 0.082 0.000 2.110 297 E HA -0.226 4.158 4.350 0.056 0.000 0.193 297 E C 1.937 178.598 176.600 0.101 0.000 0.988 297 E CA 1.215 57.663 56.400 0.079 0.000 0.804 297 E CB -0.115 29.629 29.700 0.074 0.000 0.745 297 E HN 0.341 nan 8.360 nan 0.000 0.458 298 H N 0.518 119.608 119.070 0.033 0.000 2.353 298 H HA -0.020 4.569 4.556 0.056 0.000 0.300 298 H C 1.854 177.208 175.328 0.043 0.000 1.090 298 H CA 1.860 57.928 56.048 0.034 0.000 1.327 298 H CB -0.201 29.577 29.762 0.026 0.000 1.383 298 H HN 0.144 nan 8.280 nan 0.000 0.508 299 A N 0.547 123.326 122.820 -0.068 0.000 1.902 299 A HA -0.095 4.259 4.320 0.056 0.000 0.217 299 A C 2.594 180.155 177.584 -0.037 0.000 1.181 299 A CA 1.590 53.569 52.037 -0.096 0.000 0.623 299 A CB -0.863 18.142 19.000 0.010 0.000 0.818 299 A HN 0.513 nan 8.150 nan 0.000 0.443 300 I N -0.327 120.249 120.570 0.011 0.000 2.208 300 I HA -0.302 3.902 4.170 0.056 0.000 0.245 300 I C 2.446 178.568 176.117 0.009 0.000 1.097 300 I CA 1.615 62.935 61.300 0.033 0.000 1.363 300 I CB -0.227 37.799 38.000 0.043 0.000 1.051 300 I HN 0.292 nan 8.210 nan 0.000 0.413 301 K N 0.533 120.921 120.400 -0.019 0.000 2.063 301 K HA -0.174 4.180 4.320 0.056 0.000 0.208 301 K C 2.090 178.662 176.600 -0.046 0.000 1.048 301 K CA 1.364 57.638 56.287 -0.021 0.000 0.928 301 K CB -0.262 32.240 32.500 0.003 0.000 0.713 301 K HN 0.325 nan 8.250 nan 0.000 0.442 302 L N 0.620 121.773 121.223 -0.116 0.000 2.093 302 L HA -0.143 4.231 4.340 0.056 0.000 0.208 302 L C 2.335 179.210 176.870 0.007 0.000 1.085 302 L CA 0.887 55.681 54.840 -0.077 0.000 0.755 302 L CB -0.326 41.654 42.059 -0.132 0.000 0.904 302 L HN 0.156 nan 8.230 nan 0.000 0.435 303 I N -0.262 120.332 120.570 0.041 0.000 2.226 303 I HA -0.277 3.926 4.170 0.056 0.000 0.245 303 I C 2.457 178.604 176.117 0.051 0.000 1.100 303 I CA 1.336 62.690 61.300 0.091 0.000 1.374 303 I CB -0.196 37.889 38.000 0.140 0.000 1.057 303 I HN 0.282 nan 8.210 nan 0.000 0.413 304 E N 0.368 120.587 120.200 0.031 0.000 2.072 304 E HA -0.283 4.100 4.350 0.056 0.000 0.191 304 E C 2.047 178.658 176.600 0.017 0.000 0.985 304 E CA 1.197 57.610 56.400 0.021 0.000 0.801 304 E CB -0.099 29.612 29.700 0.018 0.000 0.750 304 E HN 0.456 nan 8.360 nan 0.000 0.452 305 E N 0.320 120.530 120.200 0.015 0.000 2.268 305 E HA -0.128 4.256 4.350 0.056 0.000 0.195 305 E C 1.471 178.081 176.600 0.016 0.000 0.995 305 E CA 0.758 57.167 56.400 0.015 0.000 0.836 305 E CB 0.059 29.767 29.700 0.014 0.000 0.763 305 E HN 0.179 nan 8.360 nan 0.000 0.491 306 A N -0.123 122.708 122.820 0.019 0.000 2.251 306 A HA 0.300 4.653 4.320 0.056 0.000 0.209 306 A C 1.559 179.146 177.584 0.006 0.000 1.187 306 A CA 0.701 52.746 52.037 0.014 0.000 0.823 306 A CB -0.230 18.782 19.000 0.020 0.000 0.846 306 A HN 0.407 nan 8.150 nan 0.000 0.486 307 G N -1.120 107.685 108.800 0.009 0.000 2.143 307 G HA2 -0.220 3.773 3.960 0.056 0.000 0.248 307 G HA3 -0.220 3.773 3.960 0.056 0.000 0.248 307 G C 0.140 175.043 174.900 0.005 0.000 0.991 307 G CA 0.542 45.644 45.100 0.004 0.000 0.689 307 G HN 0.434 nan 8.290 nan 0.000 0.522 308 L N 0.000 121.232 121.223 0.015 0.000 2.949 308 L HA 0.000 4.374 4.340 0.056 0.000 0.249 308 L CA 0.000 54.852 54.840 0.019 0.000 0.813 308 L CB 0.000 42.087 42.059 0.046 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502