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 1bln_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVILVESGGG LVKPGGSLKL ScAASGFTFS SYTMSWVRQT PEKRLEWVAT DATA SEQUENCE ISGGGNTYYP DSVKGRFTIS RDNAKNNLYL QLRSEDTALY YcARYYRYEF DATA SEQUENCE ASWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.629 176.600 0.048 0.000 1.382 1 E CA 0.000 56.416 56.400 0.026 0.000 0.976 1 E CB 0.000 29.706 29.700 0.011 0.000 0.812 2 V N 1.544 121.479 119.914 0.034 0.000 2.493 2 V HA 0.173 4.293 4.120 -0.000 0.000 0.292 2 V C 0.387 176.515 176.094 0.057 0.000 1.016 2 V CA 0.553 62.891 62.300 0.063 0.000 1.097 2 V CB -0.656 31.082 31.823 -0.143 0.000 0.947 2 V HN 0.402 nan 8.190 nan 0.000 0.479 3 I N 6.525 127.161 120.570 0.109 0.000 2.533 3 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 3 I C -0.686 175.467 176.117 0.060 0.000 1.056 3 I CA -0.493 60.840 61.300 0.056 0.000 1.057 3 I CB 2.079 40.093 38.000 0.024 0.000 1.240 3 I HN 0.359 nan 8.210 nan 0.000 0.423 4 L N 6.739 127.982 121.223 0.034 0.000 2.410 4 L HA 0.710 5.050 4.340 -0.000 0.000 0.270 4 L C -0.983 175.888 176.870 0.001 0.000 0.983 4 L CA -1.007 53.837 54.840 0.008 0.000 0.822 4 L CB 2.390 44.453 42.059 0.006 0.000 1.285 4 L HN 0.383 nan 8.230 nan 0.000 0.409 5 V N -0.456 119.442 119.914 -0.026 0.000 2.569 5 V HA 0.593 4.712 4.120 -0.000 0.000 0.301 5 V C -0.717 175.375 176.094 -0.004 0.000 1.044 5 V CA -0.734 61.562 62.300 -0.008 0.000 0.874 5 V CB 1.680 33.494 31.823 -0.016 0.000 1.002 5 V HN 0.681 nan 8.190 nan 0.000 0.424 6 E N 2.840 123.062 120.200 0.037 0.000 2.280 6 E HA 0.878 5.228 4.350 -0.000 0.000 0.264 6 E C 0.056 176.697 176.600 0.068 0.000 1.064 6 E CA -0.009 56.453 56.400 0.103 0.000 0.900 6 E CB 1.790 31.602 29.700 0.187 0.000 1.123 6 E HN 1.250 nan 8.360 nan 0.000 0.418 7 S N -0.937 114.811 115.700 0.080 0.000 2.611 7 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 7 S C 0.396 174.996 174.600 -0.001 0.000 1.131 7 S CA -0.403 57.809 58.200 0.020 0.000 0.826 7 S CB 1.189 64.390 63.200 0.001 0.000 1.095 7 S HN 1.020 nan 8.310 nan 0.000 0.461 8 G N -0.303 108.474 108.800 -0.039 0.000 2.201 8 G HA2 0.094 4.054 3.960 -0.000 0.000 0.212 8 G HA3 0.094 4.054 3.960 -0.000 0.000 0.212 8 G C 0.816 175.646 174.900 -0.116 0.000 0.994 8 G CA 0.224 45.281 45.100 -0.073 0.000 0.644 8 G HN 1.660 nan 8.290 nan 0.000 0.508 9 G N -0.401 108.336 108.800 -0.104 0.000 2.570 9 G HA2 0.756 4.716 3.960 -0.000 0.000 0.276 9 G HA3 0.756 4.716 3.960 -0.000 0.000 0.276 9 G C 0.741 175.576 174.900 -0.108 0.000 1.346 9 G CA 1.081 46.107 45.100 -0.124 0.000 1.034 9 G HN 1.922 nan 8.290 nan 0.000 0.512 10 G N -2.213 106.525 108.800 -0.103 0.000 2.359 10 G HA2 0.415 4.375 3.960 -0.000 0.000 0.303 10 G HA3 0.415 4.375 3.960 -0.000 0.000 0.303 10 G C -1.282 173.569 174.900 -0.081 0.000 1.293 10 G CA -0.251 44.791 45.100 -0.097 0.000 0.964 10 G HN 1.309 nan 8.290 nan 0.000 0.531 11 L N -0.007 121.178 121.223 -0.064 0.000 2.395 11 L HA 0.847 5.187 4.340 -0.000 0.000 0.269 11 L C 0.202 177.070 176.870 -0.003 0.000 1.133 11 L CA -0.363 54.466 54.840 -0.019 0.000 0.812 11 L CB 1.482 43.557 42.059 0.027 0.000 1.125 11 L HN 1.537 nan 8.230 nan 0.000 0.452 12 V N 4.947 124.874 119.914 0.021 0.000 2.891 12 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 12 V C -0.543 175.575 176.094 0.039 0.000 1.171 12 V CA -0.921 61.384 62.300 0.008 0.000 0.943 12 V CB 1.883 33.685 31.823 -0.036 0.000 1.037 12 V HN 0.930 nan 8.190 nan 0.000 0.427 13 K N 5.597 126.017 120.400 0.034 0.000 2.319 13 K HA 0.407 4.727 4.320 -0.000 0.000 0.265 13 K C -2.426 174.193 176.600 0.031 0.000 1.000 13 K CA -1.428 54.883 56.287 0.040 0.000 0.943 13 K CB 0.936 33.452 32.500 0.027 0.000 0.950 13 K HN 0.492 nan 8.250 nan 0.000 0.485 14 P HA -0.039 nan 4.420 nan 0.000 0.265 14 P C 0.065 177.378 177.300 0.022 0.000 1.193 14 P CA 0.930 64.051 63.100 0.035 0.000 0.765 14 P CB 0.552 32.273 31.700 0.034 0.000 0.823 15 G N 1.681 110.495 108.800 0.023 0.000 2.179 15 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 15 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 15 G C 0.698 175.598 174.900 -0.000 0.000 0.977 15 G CA -0.108 45.001 45.100 0.014 0.000 0.641 15 G HN 0.882 nan 8.290 nan 0.000 0.533 16 G N -0.149 108.648 108.800 -0.006 0.000 2.683 16 G HA2 0.615 4.575 3.960 -0.000 0.000 0.260 16 G HA3 0.615 4.575 3.960 -0.000 0.000 0.260 16 G C 0.377 175.244 174.900 -0.054 0.000 1.238 16 G CA 0.947 46.031 45.100 -0.027 0.000 0.934 16 G HN 1.730 nan 8.290 nan 0.000 0.534 17 S N -1.389 114.264 115.700 -0.078 0.000 2.536 17 S HA 0.724 5.194 4.470 -0.000 0.000 0.287 17 S C -1.156 173.356 174.600 -0.146 0.000 1.101 17 S CA -0.767 57.361 58.200 -0.119 0.000 0.950 17 S CB 2.082 65.224 63.200 -0.096 0.000 1.056 17 S HN 0.744 nan 8.310 nan 0.000 0.481 18 L N 1.148 122.242 121.223 -0.216 0.000 2.506 18 L HA 0.686 5.026 4.340 -0.000 0.000 0.257 18 L C -1.288 175.410 176.870 -0.287 0.000 0.964 18 L CA -0.395 54.307 54.840 -0.230 0.000 0.836 18 L CB 2.305 44.210 42.059 -0.257 0.000 1.384 18 L HN 0.961 nan 8.230 nan 0.000 0.410 19 K N 3.203 123.467 120.400 -0.227 0.000 2.345 19 K HA 0.714 5.034 4.320 -0.000 0.000 0.255 19 K C -1.726 174.752 176.600 -0.203 0.000 0.934 19 K CA -0.636 55.521 56.287 -0.216 0.000 0.801 19 K CB 1.324 33.758 32.500 -0.109 0.000 1.137 19 K HN 0.461 nan 8.250 nan 0.000 0.424 20 L N 1.937 122.980 121.223 -0.301 0.000 2.334 20 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 20 L C -0.330 176.536 176.870 -0.007 0.000 1.036 20 L CA -0.191 54.496 54.840 -0.256 0.000 0.807 20 L CB 1.823 43.486 42.059 -0.660 0.000 1.231 20 L HN 0.608 nan 8.230 nan 0.000 0.438 21 S N 0.300 116.075 115.700 0.125 0.000 2.526 21 S HA 0.574 5.044 4.470 -0.000 0.000 0.293 21 S C -1.239 173.462 174.600 0.169 0.000 1.092 21 S CA -0.559 57.690 58.200 0.081 0.000 0.980 21 S CB 1.780 64.969 63.200 -0.019 0.000 1.048 21 S HN 0.691 nan 8.310 nan 0.000 0.483 22 c N 3.574 122.185 118.600 0.019 0.000 2.407 22 c HA 0.795 5.365 4.570 -0.000 0.000 0.328 22 c C 0.084 174.033 174.090 -0.234 0.000 1.137 22 c CA -0.500 55.771 56.329 -0.098 0.000 1.390 22 c CB -1.119 41.233 42.510 -0.264 0.000 1.989 22 c HN 0.946 nan 8.230 nan 0.000 0.432 23 A N 4.986 127.684 122.820 -0.203 0.000 2.279 23 A HA 0.741 5.061 4.320 -0.000 0.000 0.306 23 A C 0.388 177.810 177.584 -0.270 0.000 1.300 23 A CA 0.157 52.035 52.037 -0.265 0.000 0.925 23 A CB 0.291 19.186 19.000 -0.176 0.000 1.152 23 A HN 1.642 nan 8.150 nan 0.000 0.544 24 A N 2.787 125.332 122.820 -0.458 0.000 2.303 24 A HA 0.878 5.198 4.320 -0.000 0.000 0.317 24 A C 0.360 177.696 177.584 -0.413 0.000 1.149 24 A CA 0.206 52.010 52.037 -0.389 0.000 0.822 24 A CB 0.621 19.280 19.000 -0.568 0.000 1.131 24 A HN 2.104 nan 8.150 nan 0.000 0.493 25 S N -0.711 114.827 115.700 -0.269 0.000 2.595 25 S HA 0.642 5.111 4.470 -0.000 0.000 0.270 25 S C 0.310 174.893 174.600 -0.028 0.000 1.145 25 S CA 0.151 58.221 58.200 -0.216 0.000 0.825 25 S CB 0.745 63.873 63.200 -0.119 0.000 1.107 25 S HN 2.618 nan 8.310 nan 0.000 0.461 26 G N 0.158 108.947 108.800 -0.020 0.000 2.148 26 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.254 26 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.254 26 G C -0.185 174.840 174.900 0.208 0.000 0.981 26 G CA 0.841 45.993 45.100 0.087 0.000 0.670 26 G HN 2.143 nan 8.290 nan 0.000 0.528 27 F N -3.193 116.736 119.950 -0.034 0.000 2.725 27 F HA 0.618 5.145 4.527 -0.001 0.000 0.309 27 F C -0.142 175.705 175.800 0.079 0.000 1.132 27 F CA -0.856 57.127 58.000 -0.028 0.000 0.957 27 F CB 0.366 39.247 39.000 -0.198 0.000 1.286 27 F HN 0.007 nan 8.300 nan 0.000 0.440 28 T N 3.962 118.674 114.554 0.264 0.000 3.416 28 T HA 0.018 4.368 4.350 -0.000 0.000 0.247 28 T C 0.880 175.766 174.700 0.310 0.000 0.973 28 T CA 0.238 62.467 62.100 0.215 0.000 1.166 28 T CB -0.875 68.135 68.868 0.237 0.000 1.040 28 T HN 0.574 nan 8.240 nan 0.000 0.746 29 F N 2.958 122.769 119.950 -0.233 0.000 2.120 29 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 29 F C 2.305 178.155 175.800 0.084 0.000 1.095 29 F CA 1.568 59.460 58.000 -0.180 0.000 1.249 29 F CB -0.477 38.293 39.000 -0.384 0.000 0.995 29 F HN 0.426 nan 8.300 nan 0.000 0.480 30 S N -0.743 114.953 115.700 -0.006 0.000 2.402 30 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 30 S C 1.754 176.291 174.600 -0.105 0.000 1.030 30 S CA 1.471 59.616 58.200 -0.092 0.000 1.003 30 S CB -0.477 62.727 63.200 0.006 0.000 0.813 30 S HN 0.388 nan 8.310 nan 0.000 0.477 31 S N 0.122 115.803 115.700 -0.032 0.000 2.582 31 S HA 0.353 4.822 4.470 -0.000 0.000 0.234 31 S C -0.613 173.823 174.600 -0.273 0.000 0.961 31 S CA -0.307 57.810 58.200 -0.138 0.000 0.953 31 S CB 0.029 63.127 63.200 -0.172 0.000 0.800 31 S HN 0.401 nan 8.310 nan 0.000 0.471 32 Y N 0.773 121.047 120.300 -0.044 0.000 2.499 32 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 32 Y C 0.590 176.462 175.900 -0.047 0.000 0.987 32 Y CA -0.910 57.202 58.100 0.020 0.000 1.044 32 Y CB 1.248 39.802 38.460 0.157 0.000 1.245 32 Y HN -0.156 nan 8.280 nan 0.000 0.461 33 T N 4.895 119.549 114.554 0.167 0.000 2.897 33 T HA 0.415 4.765 4.350 -0.000 0.000 0.294 33 T C -0.169 174.615 174.700 0.141 0.000 1.004 33 T CA -0.376 61.761 62.100 0.062 0.000 1.106 33 T CB 0.226 69.036 68.868 -0.097 0.000 0.949 33 T HN 0.291 nan 8.240 nan 0.000 0.520 34 M N 2.210 121.876 119.600 0.109 0.000 2.716 34 M HA 0.665 5.145 4.480 -0.000 0.000 0.307 34 M C -0.051 176.337 176.300 0.146 0.000 1.223 34 M CA -0.841 54.535 55.300 0.128 0.000 0.871 34 M CB 1.956 34.647 32.600 0.152 0.000 1.739 34 M HN 0.813 nan 8.290 nan 0.000 0.475 35 S N -0.699 115.052 115.700 0.086 0.000 2.587 35 S HA 0.735 5.205 4.470 -0.000 0.000 0.269 35 S C -2.264 172.318 174.600 -0.030 0.000 1.154 35 S CA -0.966 57.346 58.200 0.187 0.000 0.824 35 S CB 1.343 64.802 63.200 0.432 0.000 1.118 35 S HN 0.662 nan 8.310 nan 0.000 0.462 36 W N 0.504 121.895 121.300 0.151 0.000 2.573 36 W HA 0.740 5.400 4.660 0.000 0.000 0.326 36 W C -0.984 175.570 176.519 0.059 0.000 1.049 36 W CA -0.515 56.901 57.345 0.118 0.000 1.220 36 W CB 2.106 31.677 29.460 0.185 0.000 1.373 36 W HN 0.621 nan 8.180 nan 0.000 0.507 37 V N 4.253 124.316 119.914 0.249 0.000 2.668 37 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 37 V C -0.173 176.045 176.094 0.206 0.000 1.071 37 V CA -1.259 61.126 62.300 0.143 0.000 0.894 37 V CB 1.650 33.403 31.823 -0.116 0.000 1.008 37 V HN 0.609 nan 8.190 nan 0.000 0.425 38 R N 3.473 123.988 120.500 0.025 0.000 2.782 38 R HA 0.836 5.176 4.340 -0.000 0.000 0.258 38 R C -0.815 175.495 176.300 0.017 0.000 1.055 38 R CA -0.912 55.075 56.100 -0.189 0.000 1.065 38 R CB 1.952 31.794 30.300 -0.764 0.000 1.172 38 R HN 0.619 nan 8.270 nan 0.000 0.510 39 Q N 1.269 121.067 119.800 -0.004 0.000 2.275 39 Q HA 0.227 4.567 4.340 -0.000 0.000 0.266 39 Q C -1.178 174.836 176.000 0.023 0.000 1.002 39 Q CA -0.644 55.204 55.803 0.076 0.000 0.761 39 Q CB 2.148 31.005 28.738 0.200 0.000 1.255 39 Q HN 0.853 nan 8.270 nan 0.000 0.446 40 T N 0.664 115.237 114.554 0.031 0.000 2.849 40 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 40 T C -1.925 172.805 174.700 0.051 0.000 1.004 40 T CA -1.452 60.671 62.100 0.038 0.000 1.021 40 T CB 0.795 69.689 68.868 0.043 0.000 1.013 40 T HN 0.416 nan 8.240 nan 0.000 0.527 41 P HA -0.034 nan 4.420 nan 0.000 0.223 41 P C 0.635 177.970 177.300 0.058 0.000 1.144 41 P CA 0.819 63.958 63.100 0.065 0.000 0.783 41 P CB -0.026 31.721 31.700 0.079 0.000 0.771 42 E N -1.087 119.145 120.200 0.052 0.000 2.476 42 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 42 E C 0.445 177.070 176.600 0.042 0.000 1.064 42 E CA 0.087 56.515 56.400 0.046 0.000 0.866 42 E CB -0.409 29.317 29.700 0.043 0.000 0.952 42 E HN -0.029 nan 8.360 nan 0.000 0.492 43 K N -0.112 120.315 120.400 0.045 0.000 3.274 43 K HA -0.191 4.129 4.320 -0.000 0.000 0.300 43 K C -0.481 176.143 176.600 0.040 0.000 1.230 43 K CA 0.510 56.822 56.287 0.042 0.000 0.884 43 K CB -1.075 31.443 32.500 0.031 0.000 1.242 43 K HN 0.040 nan 8.250 nan 0.000 0.467 44 R N 0.399 120.927 120.500 0.046 0.000 2.490 44 R HA 0.305 4.644 4.340 -0.000 0.000 0.280 44 R C 0.122 176.460 176.300 0.063 0.000 1.077 44 R CA -0.683 55.447 56.100 0.051 0.000 1.065 44 R CB 0.326 30.657 30.300 0.052 0.000 1.003 44 R HN -0.056 nan 8.270 nan 0.000 0.470 45 L N 2.253 123.521 121.223 0.076 0.000 2.295 45 L HA 0.334 4.674 4.340 -0.000 0.000 0.285 45 L C 0.244 177.192 176.870 0.129 0.000 1.035 45 L CA 0.192 55.096 54.840 0.106 0.000 0.806 45 L CB 1.247 43.372 42.059 0.110 0.000 1.214 45 L HN 0.486 nan 8.230 nan 0.000 0.426 46 E N 2.187 122.464 120.200 0.128 0.000 2.224 46 E HA 0.141 4.490 4.350 -0.000 0.000 0.265 46 E C -1.570 175.149 176.600 0.197 0.000 0.878 46 E CA -0.810 55.679 56.400 0.149 0.000 0.759 46 E CB 1.788 31.534 29.700 0.077 0.000 1.164 46 E HN 0.472 nan 8.360 nan 0.000 0.414 47 W N 4.503 125.868 121.300 0.108 0.000 2.251 47 W HA 0.122 4.782 4.660 0.000 0.000 0.327 47 W C -0.211 176.401 176.519 0.155 0.000 1.361 47 W CA 0.012 57.440 57.345 0.138 0.000 1.234 47 W CB 0.614 30.187 29.460 0.188 0.000 1.212 47 W HN 0.338 nan 8.180 nan 0.000 0.557 48 V N 4.842 124.477 119.914 -0.464 0.000 2.599 48 V HA 0.465 4.585 4.120 -0.000 0.000 0.237 48 V C 0.930 176.613 176.094 -0.685 0.000 1.081 48 V CA 1.199 63.281 62.300 -0.364 0.000 1.107 48 V CB -0.903 31.004 31.823 0.140 0.000 0.808 48 V HN 0.771 nan 8.190 nan 0.000 0.486 49 A N -1.184 121.281 122.820 -0.592 0.000 2.493 49 A HA 0.767 5.087 4.320 -0.000 0.000 0.300 49 A C -0.857 176.863 177.584 0.227 0.000 1.152 49 A CA -0.113 51.709 52.037 -0.359 0.000 0.643 49 A CB 1.463 20.418 19.000 -0.076 0.000 1.316 49 A HN 0.132 nan 8.150 nan 0.000 0.469 50 T N -0.029 114.678 114.554 0.254 0.000 2.886 50 T HA 0.620 4.970 4.350 -0.000 0.000 0.330 50 T C -0.788 174.049 174.700 0.228 0.000 1.488 50 T CA 0.047 62.380 62.100 0.389 0.000 1.054 50 T CB 1.341 70.540 68.868 0.553 0.000 1.348 50 T HN 1.171 nan 8.240 nan 0.000 0.489 51 I N -0.388 120.302 120.570 0.200 0.000 3.509 51 I HA 0.437 4.607 4.170 -0.000 0.000 0.311 51 I C 0.772 176.945 176.117 0.093 0.000 1.178 51 I CA -0.737 60.634 61.300 0.117 0.000 0.963 51 I CB 1.923 39.990 38.000 0.112 0.000 1.352 51 I HN 0.659 nan 8.210 nan 0.000 0.482 52 S N 0.681 116.352 115.700 -0.050 0.000 2.355 52 S HA 0.051 4.521 4.470 -0.000 0.000 0.222 52 S C 0.835 175.372 174.600 -0.105 0.000 1.031 52 S CA 1.034 59.181 58.200 -0.088 0.000 0.993 52 S CB -0.245 62.903 63.200 -0.087 0.000 0.859 52 S HN 0.776 nan 8.310 nan 0.000 0.453 53 G N 0.458 109.222 108.800 -0.059 0.000 4.713 53 G HA2 0.540 4.500 3.960 -0.000 0.000 0.318 53 G HA3 0.540 4.500 3.960 -0.000 0.000 0.318 53 G C 0.498 175.391 174.900 -0.011 0.000 1.435 53 G CA -0.020 45.055 45.100 -0.041 0.000 0.965 53 G HN 0.617 nan 8.290 nan 0.000 0.542 54 G N 0.784 109.584 108.800 0.001 0.000 2.594 54 G HA2 0.173 4.133 3.960 -0.000 0.000 0.297 54 G HA3 0.173 4.133 3.960 -0.000 0.000 0.297 54 G C 1.461 176.360 174.900 -0.002 0.000 1.273 54 G CA 1.496 46.607 45.100 0.018 0.000 0.974 54 G HN 2.227 nan 8.290 nan 0.000 0.552 55 G N -1.010 107.789 108.800 -0.002 0.000 3.639 55 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.224 55 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.224 55 G C 0.476 175.345 174.900 -0.051 0.000 1.339 55 G CA 1.327 46.417 45.100 -0.016 0.000 0.933 55 G HN 1.696 nan 8.290 nan 0.000 0.568 56 N N 1.864 120.515 118.700 -0.082 0.000 2.392 56 N HA 0.574 5.313 4.740 -0.000 0.000 0.283 56 N C -0.313 174.990 175.510 -0.345 0.000 1.003 56 N CA 0.599 53.518 53.050 -0.218 0.000 0.892 56 N CB 1.829 40.227 38.487 -0.149 0.000 1.193 56 N HN 0.770 nan 8.380 nan 0.000 0.487 57 T N -0.802 113.436 114.554 -0.528 0.000 2.900 57 T HA 0.692 5.041 4.350 -0.000 0.000 0.295 57 T C -1.062 173.176 174.700 -0.769 0.000 1.044 57 T CA -0.616 61.194 62.100 -0.483 0.000 0.995 57 T CB 1.132 69.895 68.868 -0.175 0.000 1.072 57 T HN 0.298 nan 8.240 nan 0.000 0.473 58 Y N 0.089 120.243 120.300 -0.244 0.000 2.492 58 Y HA 0.711 5.261 4.550 -0.000 0.000 0.346 58 Y C -1.089 174.631 175.900 -0.299 0.000 0.997 58 Y CA -1.182 56.904 58.100 -0.024 0.000 1.025 58 Y CB 2.033 40.653 38.460 0.266 0.000 1.263 58 Y HN 0.760 nan 8.280 nan 0.000 0.454 59 Y N 1.189 121.668 120.300 0.299 0.000 2.581 59 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 59 Y C -2.645 173.253 175.900 -0.003 0.000 1.108 59 Y CA -2.485 55.554 58.100 -0.100 0.000 1.033 59 Y CB 1.567 39.983 38.460 -0.073 0.000 1.318 59 Y HN 0.335 nan 8.280 nan 0.000 0.459 60 P HA 0.124 nan 4.420 nan 0.000 0.279 60 P C 0.092 177.437 177.300 0.075 0.000 1.276 60 P CA -0.142 63.050 63.100 0.154 0.000 0.801 60 P CB 1.564 33.327 31.700 0.105 0.000 1.127 61 D N 0.624 121.073 120.400 0.081 0.000 2.116 61 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 61 D C 1.656 177.936 176.300 -0.034 0.000 0.998 61 D CA 2.335 56.354 54.000 0.031 0.000 0.836 61 D CB -0.574 40.252 40.800 0.042 0.000 0.951 61 D HN 0.329 nan 8.370 nan 0.000 0.449 62 S N -0.985 114.683 115.700 -0.053 0.000 2.537 62 S HA -0.109 4.360 4.470 -0.000 0.000 0.240 62 S C 1.787 176.238 174.600 -0.248 0.000 0.981 62 S CA 1.213 59.345 58.200 -0.113 0.000 0.948 62 S CB -0.280 62.867 63.200 -0.089 0.000 0.759 62 S HN 0.407 nan 8.310 nan 0.000 0.531 63 V N -2.653 117.086 119.914 -0.291 0.000 3.408 63 V HA 0.363 4.482 4.120 -0.000 0.000 0.263 63 V C 0.132 176.008 176.094 -0.364 0.000 1.503 63 V CA -0.218 61.765 62.300 -0.528 0.000 1.046 63 V CB -0.734 30.628 31.823 -0.768 0.000 0.851 63 V HN 0.375 nan 8.190 nan 0.000 0.435 64 K N 2.471 122.722 120.400 -0.249 0.000 2.472 64 K HA 0.539 4.859 4.320 -0.000 0.000 0.280 64 K C 0.893 177.361 176.600 -0.219 0.000 1.028 64 K CA 1.083 57.192 56.287 -0.296 0.000 1.045 64 K CB -0.037 32.396 32.500 -0.112 0.000 0.902 64 K HN 1.341 nan 8.250 nan 0.000 0.478 65 G N 2.389 111.039 108.800 -0.250 0.000 2.142 65 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.225 65 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.225 65 G C 0.359 175.210 174.900 -0.081 0.000 1.015 65 G CA 0.333 45.351 45.100 -0.136 0.000 0.716 65 G HN 0.712 nan 8.290 nan 0.000 0.508 66 R N -2.274 118.190 120.500 -0.059 0.000 3.709 66 R HA 0.278 4.617 4.340 -0.000 0.000 0.111 66 R C -0.092 176.366 176.300 0.265 0.000 0.726 66 R CA -0.116 56.046 56.100 0.103 0.000 1.576 66 R CB 0.311 30.697 30.300 0.143 0.000 1.644 66 R HN 0.190 nan 8.270 nan 0.000 0.456 67 F N 1.992 121.823 119.950 -0.198 0.000 2.421 67 F HA 0.505 5.032 4.527 -0.000 0.000 0.337 67 F C -0.009 175.664 175.800 -0.211 0.000 1.105 67 F CA -0.765 57.139 58.000 -0.160 0.000 1.049 67 F CB 1.951 40.905 39.000 -0.077 0.000 1.139 67 F HN -0.207 nan 8.300 nan 0.000 0.479 68 T N 4.758 119.371 114.554 0.097 0.000 2.949 68 T HA 0.433 4.783 4.350 -0.000 0.000 0.300 68 T C -0.407 174.444 174.700 0.251 0.000 0.988 68 T CA -0.393 61.807 62.100 0.166 0.000 0.993 68 T CB 1.284 70.183 68.868 0.052 0.000 0.984 68 T HN 0.496 nan 8.240 nan 0.000 0.442 69 I N 3.514 124.340 120.570 0.426 0.000 2.532 69 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 69 I C 0.066 176.343 176.117 0.267 0.000 1.014 69 I CA 0.273 61.761 61.300 0.313 0.000 1.340 69 I CB 0.729 38.908 38.000 0.299 0.000 1.422 69 I HN 0.831 nan 8.210 nan 0.000 0.528 70 S N 6.195 122.078 115.700 0.306 0.000 2.615 70 S HA 0.775 5.244 4.470 -0.000 0.000 0.269 70 S C -1.009 173.834 174.600 0.405 0.000 1.161 70 S CA -1.102 57.267 58.200 0.282 0.000 0.817 70 S CB 2.015 65.336 63.200 0.202 0.000 1.131 70 S HN 0.905 nan 8.310 nan 0.000 0.467 71 R N -0.274 120.448 120.500 0.371 0.000 2.710 71 R HA 0.726 5.066 4.340 -0.000 0.000 0.270 71 R C -2.276 174.271 176.300 0.411 0.000 1.021 71 R CA -0.783 55.588 56.100 0.451 0.000 0.889 71 R CB 1.458 31.957 30.300 0.331 0.000 1.243 71 R HN 0.624 nan 8.270 nan 0.000 0.464 72 D N 1.181 121.877 120.400 0.493 0.000 2.346 72 D HA 0.170 4.810 4.640 -0.000 0.000 0.255 72 D C -0.572 175.957 176.300 0.381 0.000 1.276 72 D CA -0.435 53.789 54.000 0.373 0.000 0.941 72 D CB 1.030 42.087 40.800 0.428 0.000 1.199 72 D HN 0.561 nan 8.370 nan 0.000 0.537 73 N N 1.584 120.484 118.700 0.333 0.000 2.519 73 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 73 N C 1.540 177.185 175.510 0.225 0.000 1.062 73 N CA 0.699 53.959 53.050 0.350 0.000 0.910 73 N CB 0.179 38.749 38.487 0.139 0.000 0.958 73 N HN 0.510 nan 8.380 nan 0.000 0.445 74 A N 0.974 123.885 122.820 0.152 0.000 1.855 74 A HA -0.014 4.306 4.320 -0.000 0.000 0.213 74 A C 1.922 179.543 177.584 0.061 0.000 1.195 74 A CA 1.054 53.144 52.037 0.089 0.000 0.610 74 A CB -0.102 18.940 19.000 0.071 0.000 0.837 74 A HN 0.145 nan 8.150 nan 0.000 0.444 75 K N -0.535 119.905 120.400 0.067 0.000 2.444 75 K HA 0.054 4.373 4.320 -0.000 0.000 0.193 75 K C -0.447 176.096 176.600 -0.096 0.000 1.024 75 K CA 0.132 56.424 56.287 0.009 0.000 1.077 75 K CB 0.133 32.665 32.500 0.053 0.000 0.833 75 K HN 0.397 nan 8.250 nan 0.000 0.517 76 N N 2.217 120.860 118.700 -0.095 0.000 2.738 76 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 76 N C -1.382 173.558 175.510 -0.949 0.000 1.047 76 N CA 0.691 53.413 53.050 -0.547 0.000 0.707 76 N CB -1.381 36.788 38.487 -0.530 0.000 0.937 76 N HN 0.339 nan 8.380 nan 0.000 0.545 77 N N 0.301 118.717 118.700 -0.473 0.000 2.269 77 N HA 0.468 5.208 4.740 -0.000 0.000 0.304 77 N C -0.776 174.587 175.510 -0.245 0.000 1.072 77 N CA -0.577 52.174 53.050 -0.499 0.000 0.802 77 N CB 2.119 40.271 38.487 -0.558 0.000 1.348 77 N HN 0.110 nan 8.380 nan 0.000 0.484 78 L N 3.322 124.409 121.223 -0.227 0.000 2.294 78 L HA 0.456 4.796 4.340 -0.000 0.000 0.283 78 L C -1.430 175.521 176.870 0.135 0.000 1.015 78 L CA -0.411 54.517 54.840 0.148 0.000 0.831 78 L CB 0.108 42.294 42.059 0.211 0.000 1.217 78 L HN 0.397 nan 8.230 nan 0.000 0.420 79 Y N 4.975 125.496 120.300 0.369 0.000 2.419 79 Y HA 0.675 5.225 4.550 -0.000 0.000 0.328 79 Y C -0.436 175.558 175.900 0.156 0.000 1.162 79 Y CA -0.777 57.471 58.100 0.246 0.000 1.174 79 Y CB 1.680 40.209 38.460 0.115 0.000 1.228 79 Y HN 0.509 nan 8.280 nan 0.000 0.473 80 L N 2.549 123.769 121.223 -0.006 0.000 2.491 80 L HA 0.446 4.785 4.340 -0.000 0.000 0.267 80 L C -1.281 175.385 176.870 -0.341 0.000 0.971 80 L CA -0.456 54.174 54.840 -0.351 0.000 0.857 80 L CB 1.658 43.020 42.059 -1.161 0.000 1.226 80 L HN 0.681 nan 8.230 nan 0.000 0.408 81 Q N 4.308 123.970 119.800 -0.230 0.000 2.235 81 Q HA 0.892 5.232 4.340 -0.000 0.000 0.256 81 Q C -1.545 174.223 176.000 -0.387 0.000 0.951 81 Q CA -0.599 55.052 55.803 -0.253 0.000 0.890 81 Q CB 2.291 30.949 28.738 -0.134 0.000 1.279 81 Q HN 0.675 nan 8.270 nan 0.000 0.444 82 L N 1.280 122.543 121.223 0.067 0.000 2.703 82 L HA 0.474 4.814 4.340 -0.000 0.000 0.257 82 L C -1.148 175.775 176.870 0.088 0.000 0.923 82 L CA -0.611 54.290 54.840 0.101 0.000 0.936 82 L CB 2.027 44.103 42.059 0.028 0.000 1.482 82 L HN 0.556 nan 8.230 nan 0.000 0.432 83 R N 0.539 121.107 120.500 0.113 0.000 2.892 83 R HA 0.518 4.858 4.340 -0.000 0.000 0.265 83 R C 0.386 176.743 176.300 0.095 0.000 1.025 83 R CA -0.897 55.253 56.100 0.084 0.000 0.982 83 R CB 1.815 32.155 30.300 0.066 0.000 1.185 83 R HN 0.549 nan 8.270 nan 0.000 0.484 84 S N 1.075 116.823 115.700 0.079 0.000 2.419 84 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 84 S C 1.011 175.667 174.600 0.094 0.000 1.019 84 S CA 1.469 59.721 58.200 0.087 0.000 0.982 84 S CB -0.108 63.136 63.200 0.074 0.000 0.789 84 S HN 0.519 nan 8.310 nan 0.000 0.490 85 E N 1.196 121.445 120.200 0.083 0.000 2.478 85 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 85 E C 0.828 177.493 176.600 0.109 0.000 1.046 85 E CA 0.577 57.023 56.400 0.077 0.000 0.870 85 E CB -0.049 29.680 29.700 0.049 0.000 0.818 85 E HN 0.387 nan 8.360 nan 0.000 0.527 86 D N -0.011 120.485 120.400 0.161 0.000 2.349 86 D HA -0.002 4.638 4.640 -0.000 0.000 0.214 86 D C -0.107 176.370 176.300 0.296 0.000 1.063 86 D CA 0.329 54.495 54.000 0.278 0.000 0.847 86 D CB 0.226 41.254 40.800 0.381 0.000 0.933 86 D HN -0.006 nan 8.370 nan 0.000 0.513 87 T N 1.695 116.365 114.554 0.194 0.000 2.761 87 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 87 T C 0.204 175.003 174.700 0.166 0.000 0.931 87 T CA 0.023 62.229 62.100 0.176 0.000 1.164 87 T CB 0.619 69.566 68.868 0.131 0.000 0.876 87 T HN 0.138 nan 8.240 nan 0.000 0.534 88 A N 3.423 126.374 122.820 0.219 0.000 2.515 88 A HA 0.631 4.951 4.320 -0.000 0.000 0.292 88 A C -1.771 175.885 177.584 0.120 0.000 1.065 88 A CA -0.919 51.172 52.037 0.090 0.000 0.641 88 A CB 0.669 19.623 19.000 -0.077 0.000 1.306 88 A HN 0.627 nan 8.150 nan 0.000 0.441 89 L N 0.718 121.927 121.223 -0.024 0.000 2.290 89 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 89 L C -1.520 175.251 176.870 -0.164 0.000 1.078 89 L CA -0.011 54.788 54.840 -0.068 0.000 0.815 89 L CB 0.154 42.110 42.059 -0.172 0.000 1.162 89 L HN 0.498 nan 8.230 nan 0.000 0.435 90 Y N 5.407 125.656 120.300 -0.084 0.000 2.417 90 Y HA 0.417 4.967 4.550 -0.000 0.000 0.336 90 Y C -0.734 175.263 175.900 0.162 0.000 0.961 90 Y CA -0.254 57.924 58.100 0.129 0.000 1.215 90 Y CB 0.501 39.081 38.460 0.200 0.000 1.120 90 Y HN 0.453 nan 8.280 nan 0.000 0.499 91 Y N 1.940 122.450 120.300 0.349 0.000 2.352 91 Y HA 0.505 5.055 4.550 -0.000 0.000 0.326 91 Y C 0.462 176.316 175.900 -0.076 0.000 1.166 91 Y CA -1.214 57.000 58.100 0.189 0.000 1.182 91 Y CB 1.094 39.731 38.460 0.296 0.000 1.216 91 Y HN 0.634 nan 8.280 nan 0.000 0.474 92 c N 0.799 119.271 118.600 -0.214 0.000 2.456 92 c HA 1.017 5.586 4.570 -0.000 0.000 0.325 92 c C -0.254 173.590 174.090 -0.411 0.000 1.217 92 c CA -0.872 55.048 56.329 -0.682 0.000 1.687 92 c CB 0.200 41.985 42.510 -1.209 0.000 2.270 92 c HN 1.017 nan 8.230 nan 0.000 0.499 93 A N 3.079 125.646 122.820 -0.420 0.000 2.498 93 A HA 0.874 5.194 4.320 -0.000 0.000 0.298 93 A C -0.716 176.768 177.584 -0.168 0.000 1.075 93 A CA -0.715 51.084 52.037 -0.397 0.000 0.714 93 A CB 1.265 19.772 19.000 -0.822 0.000 1.299 93 A HN 1.080 nan 8.150 nan 0.000 0.407 94 R N 1.033 121.415 120.500 -0.197 0.000 2.297 94 R HA 0.430 4.770 4.340 -0.000 0.000 0.308 94 R C -1.271 174.977 176.300 -0.087 0.000 1.029 94 R CA -0.340 55.656 56.100 -0.174 0.000 0.929 94 R CB 0.621 30.583 30.300 -0.564 0.000 1.046 94 R HN 0.796 nan 8.270 nan 0.000 0.461 95 Y N 3.989 124.251 120.300 -0.063 0.000 2.304 95 Y HA 0.155 4.704 4.550 -0.000 0.000 0.327 95 Y C -1.309 174.615 175.900 0.039 0.000 1.209 95 Y CA -0.291 57.789 58.100 -0.034 0.000 1.299 95 Y CB 0.623 39.077 38.460 -0.010 0.000 1.249 95 Y HN 0.536 nan 8.280 nan 0.000 0.519 96 Y N 6.384 126.231 120.300 -0.754 0.000 2.328 96 Y HA 0.406 4.956 4.550 -0.000 0.000 0.337 96 Y C 0.030 175.493 175.900 -0.729 0.000 1.008 96 Y CA -1.455 56.346 58.100 -0.498 0.000 1.129 96 Y CB 0.521 38.747 38.460 -0.389 0.000 1.185 96 Y HN 0.618 nan 8.280 nan 0.000 0.476 97 R N 6.738 127.325 120.500 0.144 0.000 2.638 97 R HA -0.139 4.201 4.340 -0.000 0.000 0.351 97 R C 0.052 176.174 176.300 -0.297 0.000 0.871 97 R CA 1.083 57.186 56.100 0.005 0.000 1.091 97 R CB -0.630 29.604 30.300 -0.110 0.000 0.900 97 R HN 0.887 nan 8.270 nan 0.000 0.405 98 Y N -1.157 119.220 120.300 0.128 0.000 4.787 98 Y HA -0.396 4.154 4.550 -0.001 0.000 0.224 98 Y C 0.005 175.847 175.900 -0.096 0.000 1.017 98 Y CA 1.480 59.612 58.100 0.053 0.000 1.949 98 Y CB -1.947 36.535 38.460 0.038 0.000 1.605 98 Y HN 0.671 nan 8.280 nan 0.000 0.587 99 E N 0.389 120.538 120.200 -0.086 0.000 2.033 99 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 99 E C 0.283 176.770 176.600 -0.188 0.000 0.960 99 E CA 0.223 56.526 56.400 -0.162 0.000 0.842 99 E CB -0.243 29.180 29.700 -0.461 0.000 0.816 99 E HN 0.197 nan 8.360 nan 0.000 0.468 100 F N 1.898 121.821 119.950 -0.045 0.000 1.988 100 F HA -0.203 4.324 4.527 0.000 0.000 0.285 100 F C 1.254 177.015 175.800 -0.066 0.000 1.114 100 F CA 0.374 58.263 58.000 -0.186 0.000 0.683 100 F CB -1.254 37.536 39.000 -0.351 0.000 0.647 100 F HN 0.106 nan 8.300 nan 0.000 0.467 101 A N 1.114 123.926 122.820 -0.014 0.000 1.873 101 A HA 0.014 4.333 4.320 -0.000 0.000 0.215 101 A C 1.221 178.809 177.584 0.006 0.000 1.186 101 A CA 1.224 53.270 52.037 0.014 0.000 0.616 101 A CB -0.132 18.803 19.000 -0.108 0.000 0.823 101 A HN 0.448 nan 8.150 nan 0.000 0.442 102 S N -1.606 114.016 115.700 -0.129 0.000 2.502 102 S HA 0.522 4.992 4.470 -0.000 0.000 0.304 102 S C -1.385 173.151 174.600 -0.106 0.000 1.097 102 S CA -0.529 57.615 58.200 -0.093 0.000 1.045 102 S CB 0.839 63.869 63.200 -0.284 0.000 1.019 102 S HN 0.411 nan 8.310 nan 0.000 0.481 103 W N 1.278 122.526 121.300 -0.087 0.000 2.578 103 W HA 0.679 5.339 4.660 -0.000 0.000 0.346 103 W C 0.849 177.347 176.519 -0.034 0.000 1.075 103 W CA -0.366 56.927 57.345 -0.087 0.000 1.233 103 W CB 0.806 30.161 29.460 -0.174 0.000 1.358 103 W HN 0.853 nan 8.180 nan 0.000 0.574 104 G N 0.289 109.232 108.800 0.237 0.000 2.494 104 G HA2 0.224 4.183 3.960 -0.000 0.000 0.270 104 G HA3 0.224 4.183 3.960 -0.000 0.000 0.270 104 G C 0.465 175.570 174.900 0.342 0.000 1.423 104 G CA -0.223 44.995 45.100 0.198 0.000 1.055 104 G HN 0.599 nan 8.290 nan 0.000 0.536 105 Q N -1.770 118.178 119.800 0.246 0.000 2.297 105 Q HA 0.387 4.726 4.340 -0.000 0.000 0.203 105 Q C 0.919 177.007 176.000 0.147 0.000 0.931 105 Q CA 0.567 56.502 55.803 0.220 0.000 0.885 105 Q CB 0.342 29.138 28.738 0.098 0.000 0.991 105 Q HN 1.497 nan 8.270 nan 0.000 0.498 106 G N 0.660 109.468 108.800 0.013 0.000 2.907 106 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 106 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 106 G C -0.922 173.909 174.900 -0.116 0.000 1.115 106 G CA -0.153 44.733 45.100 -0.357 0.000 0.760 106 G HN 0.201 nan 8.290 nan 0.000 0.620 107 T N 1.814 116.376 114.554 0.012 0.000 2.815 107 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 107 T C -0.005 174.744 174.700 0.082 0.000 1.000 107 T CA -0.514 61.615 62.100 0.048 0.000 0.958 107 T CB 0.935 69.855 68.868 0.086 0.000 0.944 107 T HN 1.487 nan 8.240 nan 0.000 0.442 108 L N 7.560 128.795 121.223 0.020 0.000 2.349 108 L HA 0.749 5.089 4.340 -0.000 0.000 0.275 108 L C -0.452 176.430 176.870 0.020 0.000 1.115 108 L CA -0.137 54.730 54.840 0.046 0.000 0.820 108 L CB 0.949 42.998 42.059 -0.016 0.000 1.135 108 L HN 0.505 nan 8.230 nan 0.000 0.445 109 V N 1.619 121.577 119.914 0.073 0.000 2.604 109 V HA 0.772 4.892 4.120 -0.000 0.000 0.305 109 V C -0.387 175.732 176.094 0.041 0.000 1.043 109 V CA -0.217 62.079 62.300 -0.007 0.000 0.888 109 V CB 1.750 33.504 31.823 -0.116 0.000 0.995 109 V HN 0.833 nan 8.190 nan 0.000 0.429 110 T N 4.456 119.014 114.554 0.006 0.000 2.815 110 T HA 0.545 4.895 4.350 -0.000 0.000 0.289 110 T C -0.400 174.345 174.700 0.074 0.000 1.000 110 T CA -0.353 61.772 62.100 0.041 0.000 0.958 110 T CB 1.344 70.193 68.868 -0.030 0.000 0.944 110 T HN 0.737 nan 8.240 nan 0.000 0.442 111 V N 3.529 123.504 119.914 0.102 0.000 2.334 111 V HA 0.702 4.822 4.120 -0.000 0.000 0.267 111 V C 0.213 176.387 176.094 0.132 0.000 1.040 111 V CA -0.215 62.144 62.300 0.098 0.000 0.866 111 V CB 0.715 32.592 31.823 0.090 0.000 1.019 111 V HN 0.933 nan 8.190 nan 0.000 0.468 112 S N 3.390 119.181 115.700 0.152 0.000 2.552 112 S HA 0.656 5.126 4.470 -0.000 0.000 0.272 112 S C 0.538 175.212 174.600 0.123 0.000 1.150 112 S CA 0.225 58.525 58.200 0.166 0.000 0.849 112 S CB 2.001 65.387 63.200 0.310 0.000 1.113 112 S HN 0.849 nan 8.310 nan 0.000 0.458 113 A N 1.932 124.787 122.820 0.058 0.000 2.238 113 A HA 0.657 4.976 4.320 -0.000 0.000 0.208 113 A C 1.133 178.709 177.584 -0.013 0.000 1.177 113 A CA 0.748 52.799 52.037 0.023 0.000 0.804 113 A CB -0.835 18.166 19.000 0.002 0.000 0.823 113 A HN 1.314 nan 8.150 nan 0.000 0.482 114 A N 0.327 123.108 122.820 -0.064 0.000 2.406 114 A HA 0.459 4.779 4.320 -0.000 0.000 0.243 114 A C 0.337 177.886 177.584 -0.057 0.000 1.082 114 A CA 0.030 51.922 52.037 -0.240 0.000 0.786 114 A CB 0.181 18.680 19.000 -0.836 0.000 1.029 114 A HN 0.464 nan 8.150 nan 0.000 0.495 115 K N 0.188 120.548 120.400 -0.066 0.000 2.156 115 K HA 0.445 4.765 4.320 -0.000 0.000 0.250 115 K C -0.452 176.273 176.600 0.207 0.000 0.955 115 K CA -0.483 55.850 56.287 0.077 0.000 0.855 115 K CB 1.429 33.950 32.500 0.035 0.000 1.101 115 K HN 0.671 nan 8.250 nan 0.000 0.434 116 T N 1.906 116.605 114.554 0.241 0.000 2.888 116 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 116 T C -0.213 174.637 174.700 0.250 0.000 1.001 116 T CA 0.225 62.505 62.100 0.300 0.000 1.147 116 T CB 0.345 69.329 68.868 0.194 0.000 0.931 116 T HN 0.416 nan 8.240 nan 0.000 0.541 117 T N 2.571 117.318 114.554 0.322 0.000 2.881 117 T HA 0.613 4.963 4.350 -0.000 0.000 0.290 117 T C -0.038 174.795 174.700 0.222 0.000 1.000 117 T CA -0.674 61.558 62.100 0.221 0.000 0.978 117 T CB 1.516 70.487 68.868 0.172 0.000 0.997 117 T HN 0.745 nan 8.240 nan 0.000 0.443 118 A N 5.050 127.961 122.820 0.153 0.000 2.371 118 A HA 0.697 5.017 4.320 -0.000 0.000 0.257 118 A C -2.139 175.453 177.584 0.013 0.000 1.089 118 A CA -1.304 50.795 52.037 0.104 0.000 0.794 118 A CB -0.142 18.911 19.000 0.088 0.000 1.029 118 A HN 0.549 nan 8.150 nan 0.000 0.488 119 P HA 0.258 nan 4.420 nan 0.000 0.276 119 P C -0.654 176.578 177.300 -0.113 0.000 1.252 119 P CA -0.283 62.776 63.100 -0.068 0.000 0.802 119 P CB 1.081 32.660 31.700 -0.201 0.000 1.035 120 S N 0.239 115.837 115.700 -0.170 0.000 2.456 120 S HA 0.363 4.832 4.470 -0.000 0.000 0.316 120 S C -0.112 174.120 174.600 -0.614 0.000 1.089 120 S CA -0.626 57.341 58.200 -0.389 0.000 1.101 120 S CB 0.777 63.736 63.200 -0.403 0.000 0.995 120 S HN 0.186 nan 8.310 nan 0.000 0.468 121 V N 4.717 124.303 119.914 -0.546 0.000 2.370 121 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 121 V C -1.221 174.619 176.094 -0.422 0.000 1.029 121 V CA -0.565 61.490 62.300 -0.409 0.000 0.870 121 V CB 0.262 31.955 31.823 -0.218 0.000 0.984 121 V HN 0.760 nan 8.190 nan 0.000 0.451 122 Y N 5.110 125.416 120.300 0.011 0.000 2.409 122 Y HA 0.580 5.130 4.550 -0.000 0.000 0.343 122 Y C -2.407 173.513 175.900 0.033 0.000 0.973 122 Y CA -3.315 54.799 58.100 0.023 0.000 1.064 122 Y CB 1.707 40.184 38.460 0.027 0.000 1.207 122 Y HN 0.451 nan 8.280 nan 0.000 0.452 123 P HA 0.332 nan 4.420 nan 0.000 0.279 123 P C -1.014 176.365 177.300 0.131 0.000 1.239 123 P CA -0.185 63.006 63.100 0.153 0.000 0.789 123 P CB 0.815 32.601 31.700 0.143 0.000 0.933 124 L N 2.227 123.513 121.223 0.106 0.000 2.406 124 L HA 0.779 5.118 4.340 -0.000 0.000 0.270 124 L C -0.217 176.631 176.870 -0.036 0.000 0.982 124 L CA -0.520 54.353 54.840 0.054 0.000 0.843 124 L CB 1.676 43.780 42.059 0.075 0.000 1.225 124 L HN 0.409 nan 8.230 nan 0.000 0.412 125 A N 4.533 127.324 122.820 -0.049 0.000 2.556 125 A HA 0.966 5.286 4.320 -0.000 0.000 0.294 125 A C -2.713 174.847 177.584 -0.039 0.000 1.091 125 A CA -1.076 50.873 52.037 -0.148 0.000 0.704 125 A CB 1.559 20.491 19.000 -0.115 0.000 1.300 125 A HN 0.466 nan 8.150 nan 0.000 0.406 126 P HA 0.379 nan 4.420 nan 0.000 0.271 126 P C 0.151 177.503 177.300 0.087 0.000 1.218 126 P CA -0.120 63.001 63.100 0.034 0.000 0.780 126 P CB 0.579 32.307 31.700 0.046 0.000 0.901 127 V N -0.393 119.558 119.914 0.061 0.000 2.814 127 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 127 V C 1.160 177.303 176.094 0.083 0.000 1.089 127 V CA -0.525 61.813 62.300 0.064 0.000 1.212 127 V CB -1.412 30.434 31.823 0.039 0.000 0.912 127 V HN 0.953 nan 8.190 nan 0.000 0.497 128 C N 2.489 121.837 119.300 0.081 0.000 4.238 128 C HA -0.165 4.294 4.460 -0.000 0.000 0.287 128 C C 1.853 176.904 174.990 0.102 0.000 1.546 128 C CA 1.293 60.355 59.018 0.074 0.000 1.989 128 C CB -2.377 25.392 27.740 0.048 0.000 1.527 128 C HN 2.712 nan 8.230 nan 0.000 0.764 129 G N -0.075 108.836 108.800 0.184 0.000 2.160 129 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.251 129 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.251 129 G C -0.159 174.877 174.900 0.225 0.000 1.008 129 G CA 0.509 45.788 45.100 0.298 0.000 0.724 129 G HN 0.684 nan 8.290 nan 0.000 0.514 134 T N 1.980 116.562 114.554 0.048 0.000 3.514 134 T HA 0.612 4.962 4.350 -0.000 0.000 0.259 134 T C 0.919 175.633 174.700 0.025 0.000 1.466 134 T CA 0.133 62.250 62.100 0.029 0.000 1.562 134 T CB 0.167 69.047 68.868 0.019 0.000 0.924 134 T HN 1.368 nan 8.240 nan 0.000 0.678 135 G N 2.610 111.426 108.800 0.025 0.000 2.509 135 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.259 135 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.259 135 G C 1.022 175.936 174.900 0.024 0.000 1.169 135 G CA 0.023 45.136 45.100 0.021 0.000 0.953 135 G HN 0.971 nan 8.290 nan 0.000 0.563 136 S N 0.121 115.833 115.700 0.020 0.000 2.720 136 S HA 0.499 4.969 4.470 -0.000 0.000 0.222 136 S C 0.727 175.341 174.600 0.024 0.000 0.958 136 S CA 1.184 59.397 58.200 0.021 0.000 0.943 136 S CB -0.509 62.700 63.200 0.015 0.000 0.779 136 S HN 2.094 nan 8.310 nan 0.000 0.526 137 S N -0.514 115.203 115.700 0.028 0.000 2.607 137 S HA 0.798 5.268 4.470 -0.000 0.000 0.273 137 S C -1.144 173.478 174.600 0.036 0.000 1.148 137 S CA -0.861 57.355 58.200 0.027 0.000 0.833 137 S CB 1.798 65.004 63.200 0.010 0.000 1.130 137 S HN 0.149 nan 8.310 nan 0.000 0.470 138 V N 1.066 120.996 119.914 0.027 0.000 2.668 138 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 138 V C -0.752 175.293 176.094 -0.082 0.000 1.071 138 V CA -0.488 61.821 62.300 0.014 0.000 0.894 138 V CB 2.105 34.005 31.823 0.129 0.000 1.008 138 V HN 1.047 nan 8.190 nan 0.000 0.425 139 T N 6.395 120.879 114.554 -0.116 0.000 2.758 139 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 139 T C -0.268 174.283 174.700 -0.248 0.000 0.981 139 T CA -0.226 61.780 62.100 -0.157 0.000 0.965 139 T CB 0.727 69.543 68.868 -0.087 0.000 0.927 139 T HN 0.351 nan 8.240 nan 0.000 0.448 140 L N 1.946 122.962 121.223 -0.345 0.000 2.331 140 L HA 0.934 5.274 4.340 -0.000 0.000 0.268 140 L C 0.809 177.566 176.870 -0.188 0.000 1.015 140 L CA -0.903 53.704 54.840 -0.388 0.000 0.807 140 L CB 1.740 43.442 42.059 -0.596 0.000 1.293 140 L HN 0.770 nan 8.230 nan 0.000 0.451 141 G N -1.037 107.772 108.800 0.015 0.000 2.788 141 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 141 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 141 G C -2.205 172.948 174.900 0.422 0.000 1.392 141 G CA -0.373 44.882 45.100 0.258 0.000 0.810 141 G HN 0.652 nan 8.290 nan 0.000 0.508 142 c N -0.320 118.485 118.600 0.341 0.000 2.931 142 c HA 0.662 5.232 4.570 -0.000 0.000 0.370 142 c C -1.571 172.600 174.090 0.135 0.000 1.071 142 c CA -0.667 55.767 56.329 0.175 0.000 1.266 142 c CB 0.469 42.952 42.510 -0.046 0.000 1.691 142 c HN 0.893 nan 8.230 nan 0.000 0.511 143 L N 7.029 128.328 121.223 0.126 0.000 2.325 143 L HA 0.799 5.139 4.340 -0.000 0.000 0.281 143 L C -0.278 176.633 176.870 0.069 0.000 1.004 143 L CA -0.123 54.800 54.840 0.139 0.000 0.823 143 L CB 1.718 43.904 42.059 0.213 0.000 1.236 143 L HN 0.681 nan 8.230 nan 0.000 0.415 144 V N 2.636 122.587 119.914 0.061 0.000 2.311 144 V HA 0.593 4.713 4.120 -0.000 0.000 0.275 144 V C -0.320 175.862 176.094 0.146 0.000 1.022 144 V CA -0.566 61.745 62.300 0.018 0.000 0.830 144 V CB 0.954 32.753 31.823 -0.039 0.000 1.012 144 V HN 0.848 nan 8.190 nan 0.000 0.452 145 K N 4.032 124.485 120.400 0.089 0.000 2.207 145 K HA 0.680 5.000 4.320 -0.000 0.000 0.255 145 K C 0.603 177.276 176.600 0.122 0.000 0.941 145 K CA -0.138 56.232 56.287 0.138 0.000 0.825 145 K CB 1.577 34.191 32.500 0.191 0.000 1.119 145 K HN 1.626 nan 8.250 nan 0.000 0.430 146 G N 3.724 112.575 108.800 0.085 0.000 2.381 146 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.281 146 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.281 146 G C -0.917 174.050 174.900 0.111 0.000 0.984 146 G CA 0.921 46.052 45.100 0.052 0.000 1.339 146 G HN 0.616 nan 8.290 nan 0.000 0.485 147 Y N -1.092 119.245 120.300 0.061 0.000 2.576 147 Y HA 0.882 5.432 4.550 -0.000 0.000 0.346 147 Y C -0.763 175.310 175.900 0.288 0.000 1.018 147 Y CA -3.246 54.849 58.100 -0.008 0.000 1.050 147 Y CB 1.606 39.846 38.460 -0.366 0.000 1.280 147 Y HN 0.502 nan 8.280 nan 0.000 0.474 148 F N 3.719 123.852 119.950 0.306 0.000 2.622 148 F HA 0.603 5.130 4.527 -0.000 0.000 0.318 148 F C -2.921 173.140 175.800 0.435 0.000 1.135 148 F CA -2.006 56.217 58.000 0.371 0.000 1.015 148 F CB 2.363 41.491 39.000 0.214 0.000 1.275 148 F HN 0.449 nan 8.300 nan 0.000 0.457 149 P HA 0.167 nan 4.420 nan 0.000 0.302 149 P C 0.032 177.249 177.300 -0.137 0.000 1.307 149 P CA 0.067 62.799 63.100 -0.613 0.000 0.754 149 P CB 1.069 32.416 31.700 -0.588 0.000 1.298 150 E N 0.359 120.252 120.200 -0.513 0.000 2.065 150 E HA -0.130 4.220 4.350 -0.000 0.000 0.201 150 E C -1.248 175.307 176.600 -0.075 0.000 1.016 150 E CA 1.524 57.611 56.400 -0.522 0.000 0.818 150 E CB -2.489 26.833 29.700 -0.629 0.000 0.749 150 E HN 0.360 nan 8.360 nan 0.000 0.453 151 P HA -0.059 nan 4.420 nan 0.000 0.250 151 P C -1.227 176.051 177.300 -0.037 0.000 1.161 151 P CA 0.485 63.542 63.100 -0.073 0.000 0.863 151 P CB 0.580 32.217 31.700 -0.106 0.000 0.827 152 V N 4.000 123.854 119.914 -0.100 0.000 2.971 152 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 152 V C -0.787 175.216 176.094 -0.152 0.000 1.130 152 V CA -0.278 61.910 62.300 -0.186 0.000 0.964 152 V CB 2.912 34.395 31.823 -0.566 0.000 1.029 152 V HN 0.296 nan 8.190 nan 0.000 0.427 153 T N 6.989 121.454 114.554 -0.147 0.000 2.824 153 T HA 0.664 5.013 4.350 -0.000 0.000 0.282 153 T C -0.684 173.925 174.700 -0.152 0.000 0.993 153 T CA -0.229 61.798 62.100 -0.123 0.000 0.967 153 T CB 1.379 70.189 68.868 -0.097 0.000 0.960 153 T HN 0.741 nan 8.240 nan 0.000 0.441 163 S N -0.581 115.146 115.700 0.045 0.000 3.358 163 S HA -0.166 4.304 4.470 -0.000 0.000 0.309 163 S C 1.313 175.929 174.600 0.028 0.000 1.247 163 S CA 1.952 60.164 58.200 0.020 0.000 0.961 163 S CB -1.273 61.937 63.200 0.017 0.000 1.074 163 S HN 1.182 nan 8.310 nan 0.000 0.625 164 G N -1.137 107.696 108.800 0.055 0.000 2.231 164 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.206 164 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.206 164 G C 0.810 175.747 174.900 0.062 0.000 0.996 164 G CA 0.612 45.744 45.100 0.053 0.000 0.645 164 G HN 0.737 nan 8.290 nan 0.000 0.498 165 S N -0.009 115.733 115.700 0.069 0.000 2.353 165 S HA 0.095 4.565 4.470 -0.000 0.000 0.222 165 S C 1.028 175.666 174.600 0.064 0.000 1.035 165 S CA 0.715 58.951 58.200 0.059 0.000 1.025 165 S CB -0.063 63.174 63.200 0.062 0.000 0.902 165 S HN 0.315 nan 8.310 nan 0.000 0.440 166 L N 2.790 124.074 121.223 0.102 0.000 2.325 166 L HA 0.253 4.592 4.340 -0.000 0.000 0.284 166 L C 0.981 177.907 176.870 0.094 0.000 1.089 166 L CA 0.398 55.285 54.840 0.078 0.000 0.836 166 L CB 0.479 42.590 42.059 0.086 0.000 1.184 166 L HN 0.376 nan 8.230 nan 0.000 0.444 167 S N -0.582 115.138 115.700 0.033 0.000 2.692 167 S HA 0.025 4.495 4.470 -0.000 0.000 0.269 167 S C 1.489 176.073 174.600 -0.027 0.000 1.080 167 S CA 0.116 58.331 58.200 0.025 0.000 1.058 167 S CB 0.422 63.635 63.200 0.020 0.000 0.982 167 S HN 0.423 nan 8.310 nan 0.000 0.534 168 S N 2.420 118.096 115.700 -0.040 0.000 2.462 168 S HA 0.200 4.669 4.470 -0.000 0.000 0.219 168 S C 1.358 175.898 174.600 -0.100 0.000 1.048 168 S CA 1.298 59.462 58.200 -0.060 0.000 1.119 168 S CB -1.236 61.937 63.200 -0.046 0.000 1.100 168 S HN 0.866 nan 8.310 nan 0.000 0.411 172 H N -0.158 118.873 119.070 -0.064 0.000 3.059 172 H HA 0.464 5.020 4.556 -0.000 0.000 0.302 172 H C -0.766 174.340 175.328 -0.370 0.000 1.264 172 H CA -0.240 55.645 56.048 -0.273 0.000 1.615 172 H CB 1.544 31.111 29.762 -0.325 0.000 1.795 172 H HN 0.609 nan 8.280 nan 0.000 0.556 173 T N 3.764 118.205 114.554 -0.188 0.000 2.728 173 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 173 T C -0.011 174.561 174.700 -0.214 0.000 0.940 173 T CA -0.371 61.677 62.100 -0.086 0.000 1.013 173 T CB 0.009 68.877 68.868 -0.001 0.000 0.912 173 T HN 0.188 nan 8.240 nan 0.000 0.484 174 F N 5.113 125.135 119.950 0.121 0.000 2.384 174 F HA 0.348 4.875 4.527 -0.000 0.000 0.338 174 F C -1.377 174.478 175.800 0.092 0.000 1.103 174 F CA -2.512 55.549 58.000 0.101 0.000 1.157 174 F CB 0.305 39.361 39.000 0.093 0.000 1.167 174 F HN 0.344 nan 8.300 nan 0.000 0.529 175 P HA 0.087 nan 4.420 nan 0.000 0.266 175 P C -0.800 176.617 177.300 0.195 0.000 1.195 175 P CA -0.266 62.935 63.100 0.168 0.000 0.768 175 P CB 0.631 32.412 31.700 0.136 0.000 0.838 176 A N 3.352 126.283 122.820 0.185 0.000 2.477 176 A HA 0.307 4.627 4.320 -0.000 0.000 0.246 176 A C 0.120 177.843 177.584 0.232 0.000 1.078 176 A CA -0.215 51.959 52.037 0.228 0.000 0.770 176 A CB -0.097 19.047 19.000 0.241 0.000 1.011 176 A HN 0.391 nan 8.150 nan 0.000 0.494 177 V N 4.181 124.207 119.914 0.187 0.000 2.384 177 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 177 V C -0.053 176.055 176.094 0.024 0.000 1.020 177 V CA -0.557 61.810 62.300 0.111 0.000 0.850 177 V CB 0.992 32.852 31.823 0.062 0.000 0.987 177 V HN 0.837 nan 8.190 nan 0.000 0.436 178 L N 5.602 126.789 121.223 -0.061 0.000 2.371 178 L HA 0.688 5.028 4.340 -0.000 0.000 0.272 178 L C -0.176 176.567 176.870 -0.211 0.000 1.124 178 L CA 0.561 55.187 54.840 -0.357 0.000 0.816 178 L CB 1.278 43.075 42.059 -0.437 0.000 1.129 178 L HN 0.944 nan 8.230 nan 0.000 0.448 179 Q N 2.865 122.520 119.800 -0.241 0.000 2.507 179 Q HA 0.631 4.971 4.340 -0.000 0.000 0.242 179 Q C -0.623 175.285 176.000 -0.155 0.000 0.911 179 Q CA -0.322 55.392 55.803 -0.149 0.000 1.019 179 Q CB 0.819 29.500 28.738 -0.095 0.000 1.523 179 Q HN 0.769 nan 8.270 nan 0.000 0.459 184 L N 0.427 121.489 121.223 -0.268 0.000 2.472 184 L HA 0.494 4.834 4.340 -0.000 0.000 0.260 184 L C -1.116 175.543 176.870 -0.350 0.000 0.963 184 L CA -0.915 53.819 54.840 -0.175 0.000 0.829 184 L CB 2.036 44.031 42.059 -0.106 0.000 1.348 184 L HN -0.150 nan 8.230 nan 0.000 0.408 185 Y N 0.204 120.295 120.300 -0.349 0.000 2.419 185 Y HA 0.612 5.162 4.550 -0.000 0.000 0.328 185 Y C 0.270 175.865 175.900 -0.508 0.000 1.162 185 Y CA -0.396 57.355 58.100 -0.583 0.000 1.174 185 Y CB 2.265 40.031 38.460 -1.158 0.000 1.228 185 Y HN 0.354 nan 8.280 nan 0.000 0.473 186 T N 4.226 118.755 114.554 -0.043 0.000 2.886 186 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 186 T C -1.490 173.329 174.700 0.198 0.000 1.012 186 T CA -0.683 61.475 62.100 0.096 0.000 0.982 186 T CB 1.239 70.145 68.868 0.063 0.000 1.018 186 T HN 0.580 nan 8.240 nan 0.000 0.451 187 L N 2.194 123.578 121.223 0.267 0.000 2.469 187 L HA 0.898 5.237 4.340 -0.000 0.000 0.256 187 L C -1.200 175.795 176.870 0.208 0.000 1.006 187 L CA -0.449 54.543 54.840 0.255 0.000 0.832 187 L CB 2.114 44.351 42.059 0.297 0.000 1.421 187 L HN 0.844 nan 8.230 nan 0.000 0.410 188 S N 1.170 117.022 115.700 0.252 0.000 2.579 188 S HA 0.793 5.263 4.470 -0.000 0.000 0.272 188 S C -1.133 173.727 174.600 0.433 0.000 1.141 188 S CA -0.663 57.698 58.200 0.268 0.000 0.843 188 S CB 1.754 65.065 63.200 0.184 0.000 1.122 188 S HN 0.751 nan 8.310 nan 0.000 0.468 189 S N 0.609 116.554 115.700 0.408 0.000 2.540 189 S HA 0.813 5.283 4.470 -0.000 0.000 0.275 189 S C -0.832 174.116 174.600 0.581 0.000 1.123 189 S CA -0.281 58.211 58.200 0.486 0.000 0.907 189 S CB 1.469 64.905 63.200 0.394 0.000 1.081 189 S HN 1.513 nan 8.310 nan 0.000 0.476 190 S N 2.228 118.212 115.700 0.474 0.000 2.607 190 S HA 0.882 5.352 4.470 -0.000 0.000 0.303 190 S C -1.008 173.589 174.600 -0.005 0.000 1.086 190 S CA -0.717 57.635 58.200 0.254 0.000 0.995 190 S CB 1.643 64.998 63.200 0.259 0.000 1.084 190 S HN 1.035 nan 8.310 nan 0.000 0.507 191 V N 1.622 121.337 119.914 -0.332 0.000 2.668 191 V HA 0.624 4.744 4.120 -0.000 0.000 0.304 191 V C -1.142 174.750 176.094 -0.338 0.000 1.071 191 V CA -0.186 61.797 62.300 -0.528 0.000 0.894 191 V CB 2.207 33.264 31.823 -1.276 0.000 1.008 191 V HN 1.139 nan 8.190 nan 0.000 0.425 192 T N 6.467 120.906 114.554 -0.192 0.000 2.756 192 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 192 T C -0.404 174.231 174.700 -0.108 0.000 0.985 192 T CA -0.303 61.725 62.100 -0.120 0.000 0.955 192 T CB 1.120 69.965 68.868 -0.039 0.000 0.930 192 T HN 1.021 nan 8.240 nan 0.000 0.451 193 V N 0.817 120.675 119.914 -0.092 0.000 3.001 193 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 193 V C 0.419 176.518 176.094 0.008 0.000 1.099 193 V CA -1.274 61.001 62.300 -0.042 0.000 0.989 193 V CB 1.423 33.227 31.823 -0.033 0.000 1.040 193 V HN 0.868 nan 8.190 nan 0.000 0.434 194 T N 0.261 114.827 114.554 0.021 0.000 2.900 194 T HA 0.166 4.515 4.350 -0.000 0.000 0.307 194 T C 1.257 175.995 174.700 0.064 0.000 1.065 194 T CA 0.496 62.616 62.100 0.034 0.000 1.105 194 T CB 0.795 69.677 68.868 0.024 0.000 0.979 194 T HN 0.947 nan 8.240 nan 0.000 0.544 195 S N 1.903 117.641 115.700 0.063 0.000 2.407 195 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 195 S C 1.454 176.090 174.600 0.060 0.000 1.036 195 S CA 1.177 59.424 58.200 0.078 0.000 1.013 195 S CB -0.645 62.587 63.200 0.054 0.000 0.820 195 S HN 0.992 nan 8.310 nan 0.000 0.476 199 W N 4.800 126.092 121.300 -0.013 0.000 2.329 199 W HA 0.123 4.783 4.660 -0.000 0.000 0.324 199 W C -2.151 174.372 176.519 0.006 0.000 1.222 199 W CA 1.664 59.006 57.345 -0.005 0.000 1.270 199 W CB -1.595 27.856 29.460 -0.014 0.000 1.167 199 W HN 0.183 nan 8.180 nan 0.000 0.467 203 Q N 2.982 122.770 119.800 -0.020 0.000 2.333 203 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 203 Q C -0.632 175.418 176.000 0.083 0.000 1.007 203 Q CA -0.489 55.328 55.803 0.024 0.000 0.810 203 Q CB 1.446 30.208 28.738 0.041 0.000 1.264 203 Q HN 0.429 nan 8.270 nan 0.000 0.452 204 S N 3.743 119.497 115.700 0.090 0.000 2.558 204 S HA 0.259 4.729 4.470 -0.000 0.000 0.288 204 S C 0.448 175.195 174.600 0.244 0.000 1.318 204 S CA -0.398 57.921 58.200 0.198 0.000 1.056 204 S CB 0.279 63.570 63.200 0.152 0.000 0.853 204 S HN 0.581 nan 8.310 nan 0.000 0.505 205 I N 2.628 123.406 120.570 0.347 0.000 2.392 205 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 205 I C 0.744 177.043 176.117 0.302 0.000 0.985 205 I CA -0.254 61.216 61.300 0.284 0.000 1.221 205 I CB 1.113 39.239 38.000 0.211 0.000 1.366 205 I HN 0.747 nan 8.210 nan 0.000 0.467 209 N N 3.537 122.048 118.700 -0.315 0.000 2.426 209 N HA 0.641 5.381 4.740 -0.000 0.000 0.257 209 N C -0.716 174.655 175.510 -0.231 0.000 1.002 209 N CA -0.381 52.547 53.050 -0.202 0.000 0.942 209 N CB 1.675 40.080 38.487 -0.136 0.000 1.112 209 N HN 0.477 nan 8.380 nan 0.000 0.499 210 V N 0.884 120.686 119.914 -0.188 0.000 2.604 210 V HA 0.861 4.981 4.120 -0.000 0.000 0.305 210 V C -0.492 175.520 176.094 -0.137 0.000 1.043 210 V CA -0.911 61.278 62.300 -0.186 0.000 0.888 210 V CB 1.585 33.287 31.823 -0.202 0.000 0.995 210 V HN 0.746 nan 8.190 nan 0.000 0.429 211 A N 2.712 125.454 122.820 -0.129 0.000 2.375 211 A HA 0.627 4.947 4.320 -0.000 0.000 0.295 211 A C -0.877 176.669 177.584 -0.064 0.000 1.066 211 A CA -0.464 51.521 52.037 -0.088 0.000 0.722 211 A CB 0.820 19.770 19.000 -0.083 0.000 1.206 211 A HN 0.983 nan 8.150 nan 0.000 0.435 212 H N 4.937 123.908 119.070 -0.164 0.000 2.683 212 H HA 0.269 4.825 4.556 -0.000 0.000 0.270 212 H C -2.159 173.104 175.328 -0.108 0.000 1.201 212 H CA -2.002 53.942 56.048 -0.174 0.000 1.277 212 H CB 1.373 31.026 29.762 -0.181 0.000 1.400 212 H HN 0.370 nan 8.280 nan 0.000 0.504 213 P HA -0.222 nan 4.420 nan 0.000 0.215 213 P C 1.466 178.588 177.300 -0.297 0.000 1.163 213 P CA 2.151 65.113 63.100 -0.231 0.000 0.894 213 P CB 0.157 31.745 31.700 -0.187 0.000 0.791 214 A N -0.382 122.142 122.820 -0.493 0.000 1.997 214 A HA -0.212 4.107 4.320 -0.000 0.000 0.221 214 A C 1.908 179.355 177.584 -0.229 0.000 1.172 214 A CA 2.465 54.276 52.037 -0.377 0.000 0.645 214 A CB -1.344 17.393 19.000 -0.438 0.000 0.813 214 A HN 0.393 nan 8.150 nan 0.000 0.454 215 S N -2.947 112.618 115.700 -0.225 0.000 2.754 215 S HA 0.393 4.863 4.470 -0.000 0.000 0.247 215 S C 0.468 175.056 174.600 -0.021 0.000 1.031 215 S CA 0.603 58.787 58.200 -0.027 0.000 1.014 215 S CB -0.017 63.261 63.200 0.130 0.000 0.918 215 S HN 0.705 nan 8.310 nan 0.000 0.519 216 S N 1.110 116.772 115.700 -0.064 0.000 3.473 216 S HA -0.155 4.315 4.470 -0.000 0.000 0.339 216 S C 0.348 174.934 174.600 -0.023 0.000 1.148 216 S CA 1.209 59.382 58.200 -0.045 0.000 0.969 216 S CB -2.208 60.974 63.200 -0.031 0.000 0.936 216 S HN 0.811 nan 8.310 nan 0.000 0.530 217 T N 2.488 117.040 114.554 -0.005 0.000 2.869 217 T HA 0.483 4.833 4.350 -0.000 0.000 0.295 217 T C 0.064 174.753 174.700 -0.018 0.000 0.987 217 T CA -0.216 61.889 62.100 0.009 0.000 1.109 217 T CB 1.131 70.033 68.868 0.057 0.000 0.932 217 T HN 0.132 nan 8.240 nan 0.000 0.518 218 K N 2.815 123.196 120.400 -0.032 0.000 2.651 218 K HA 0.438 4.758 4.320 -0.000 0.000 0.259 218 K C -2.150 174.420 176.600 -0.049 0.000 1.017 218 K CA -0.507 55.752 56.287 -0.047 0.000 0.897 218 K CB 1.781 34.255 32.500 -0.043 0.000 1.262 218 K HN 0.498 nan 8.250 nan 0.000 0.460 219 V N 3.530 123.404 119.914 -0.067 0.000 2.760 219 V HA 0.523 4.643 4.120 -0.000 0.000 0.309 219 V C -1.665 174.384 176.094 -0.075 0.000 1.077 219 V CA -0.621 61.641 62.300 -0.063 0.000 0.910 219 V CB 1.986 33.768 31.823 -0.068 0.000 1.008 219 V HN 0.679 nan 8.190 nan 0.000 0.424 220 D N 5.062 125.431 120.400 -0.052 0.000 2.427 220 D HA 0.377 5.017 4.640 -0.000 0.000 0.226 220 D C -0.576 175.709 176.300 -0.025 0.000 1.076 220 D CA -0.314 53.657 54.000 -0.048 0.000 0.849 220 D CB 1.706 42.491 40.800 -0.024 0.000 1.052 220 D HN 0.362 nan 8.370 nan 0.000 0.515 221 K N 2.056 122.434 120.400 -0.037 0.000 2.263 221 K HA 0.224 4.544 4.320 -0.000 0.000 0.272 221 K C -0.231 176.402 176.600 0.055 0.000 1.033 221 K CA -0.535 55.755 56.287 0.006 0.000 0.884 221 K CB 0.618 33.113 32.500 -0.009 0.000 1.107 221 K HN 0.048 nan 8.250 nan 0.000 0.460 222 K N 4.432 124.885 120.400 0.088 0.000 2.298 222 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 222 K C 0.229 176.939 176.600 0.184 0.000 1.032 222 K CA -0.539 55.832 56.287 0.141 0.000 0.958 222 K CB 0.629 33.206 32.500 0.128 0.000 0.978 222 K HN 0.418 nan 8.250 nan 0.000 0.472 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.270 63.100 0.283 0.000 0.800 227 P CB 0.000 31.678 31.700 -0.037 0.000 0.726