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 3lbe_1_C DATA FIRST_RESID 5 DATA SEQUENCE HLHEIRVFEN FDMVSFEKGH VIVTTEVVDK SLNYYGFAHG GYIFTLCDQI DATA SEQUENCE SGLVSISTGF DAVTLQSSIN YLKSGKLGDT LLIDGRCVHD GRTTKVVDVT DATA SEQUENCE VTNQLKQEVA KATFTMFVTG KR 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.184 175.328 -0.241 0.000 0.993 5 H CA 0.000 55.826 56.048 -0.369 0.000 1.023 5 H CB 0.000 29.321 29.762 -0.735 0.000 1.292 6 L N 0.568 121.624 121.223 -0.277 0.000 2.552 6 L HA 0.003 4.343 4.340 -0.000 0.000 0.227 6 L C 0.887 177.413 176.870 -0.574 0.000 1.146 6 L CA 1.035 55.603 54.840 -0.452 0.000 0.858 6 L CB -0.084 41.584 42.059 -0.651 0.000 0.969 6 L HN 0.272 nan 8.230 nan 0.000 0.451 7 H N -1.288 117.760 119.070 -0.037 0.000 2.575 7 H HA 0.200 4.756 4.556 -0.000 0.000 0.256 7 H C 0.920 176.240 175.328 -0.013 0.000 1.162 7 H CA -0.128 55.897 56.048 -0.038 0.000 0.969 7 H CB 0.567 30.295 29.762 -0.057 0.000 1.796 7 H HN 0.245 nan 8.280 nan 0.000 0.607 8 E N 1.067 121.314 120.200 0.079 0.000 2.112 8 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 8 E C 1.207 177.864 176.600 0.094 0.000 0.979 8 E CA 0.628 57.083 56.400 0.091 0.000 0.814 8 E CB 0.954 30.725 29.700 0.119 0.000 0.762 8 E HN 0.570 nan 8.360 nan 0.000 0.460 9 I N -2.610 118.016 120.570 0.093 0.000 2.934 9 I HA 0.440 4.610 4.170 -0.000 0.000 0.306 9 I C -0.171 175.954 176.117 0.013 0.000 1.110 9 I CA -1.373 59.975 61.300 0.080 0.000 1.019 9 I CB 2.386 40.455 38.000 0.115 0.000 1.227 9 I HN -0.331 nan 8.210 nan 0.000 0.434 10 R N 2.517 122.984 120.500 -0.055 0.000 2.442 10 R HA 0.496 4.836 4.340 -0.000 0.000 0.291 10 R C -1.257 174.768 176.300 -0.459 0.000 1.069 10 R CA -0.361 55.574 56.100 -0.276 0.000 1.022 10 R CB 1.048 31.122 30.300 -0.377 0.000 0.976 10 R HN 0.636 nan 8.270 nan 0.000 0.443 11 V N 6.928 126.596 119.914 -0.411 0.000 2.350 11 V HA 0.172 4.292 4.120 -0.000 0.000 0.276 11 V C 0.114 176.000 176.094 -0.347 0.000 1.028 11 V CA -0.153 61.994 62.300 -0.254 0.000 0.860 11 V CB 1.052 32.771 31.823 -0.173 0.000 0.990 11 V HN 0.786 nan 8.190 nan 0.000 0.453 12 F N 1.117 121.143 119.950 0.127 0.000 2.505 12 F HA 0.311 4.838 4.527 -0.000 0.000 0.289 12 F C 1.158 177.046 175.800 0.147 0.000 1.101 12 F CA 0.162 58.235 58.000 0.122 0.000 1.446 12 F CB 0.509 39.585 39.000 0.125 0.000 1.123 12 F HN 0.352 nan 8.300 nan 0.000 0.564 13 E N 1.145 121.542 120.200 0.328 0.000 2.224 13 E HA 0.223 4.573 4.350 -0.000 0.000 0.265 13 E C -0.983 175.777 176.600 0.266 0.000 0.878 13 E CA -0.681 55.895 56.400 0.294 0.000 0.759 13 E CB 1.142 30.988 29.700 0.242 0.000 1.164 13 E HN 0.005 nan 8.360 nan 0.000 0.414 14 N N 2.401 121.214 118.700 0.189 0.000 2.441 14 N HA 0.247 4.987 4.740 -0.000 0.000 0.251 14 N C -0.177 175.428 175.510 0.159 0.000 1.242 14 N CA 0.427 53.508 53.050 0.052 0.000 0.898 14 N CB 0.206 38.707 38.487 0.023 0.000 1.100 14 N HN 0.378 nan 8.380 nan 0.000 0.443 15 F N -1.933 118.033 119.950 0.026 0.000 2.713 15 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 15 F C -1.361 174.441 175.800 0.002 0.000 1.141 15 F CA -1.281 56.728 58.000 0.014 0.000 0.939 15 F CB 1.206 40.202 39.000 -0.007 0.000 1.325 15 F HN 0.055 nan 8.300 nan 0.000 0.453 16 D N 2.433 122.973 120.400 0.232 0.000 2.278 16 D HA 0.344 4.983 4.640 -0.000 0.000 0.245 16 D C -0.690 175.762 176.300 0.254 0.000 1.052 16 D CA -0.313 53.769 54.000 0.136 0.000 0.834 16 D CB 2.194 43.037 40.800 0.072 0.000 1.194 16 D HN 0.725 nan 8.370 nan 0.000 0.481 17 M N 2.739 122.468 119.600 0.215 0.000 2.217 17 M HA 0.028 4.508 4.480 -0.000 0.000 0.352 17 M C -0.101 176.261 176.300 0.102 0.000 1.376 17 M CA 0.208 55.628 55.300 0.199 0.000 1.107 17 M CB 0.872 33.580 32.600 0.180 0.000 1.723 17 M HN 0.207 nan 8.290 nan 0.000 0.461 18 V N 2.657 122.610 119.914 0.064 0.000 2.521 18 V HA 0.246 4.366 4.120 -0.000 0.000 0.239 18 V C 0.477 176.577 176.094 0.009 0.000 1.053 18 V CA 1.244 63.558 62.300 0.023 0.000 1.073 18 V CB 0.097 31.916 31.823 -0.007 0.000 0.746 18 V HN 0.970 nan 8.190 nan 0.000 0.476 19 S N -1.049 114.641 115.700 -0.016 0.000 2.537 19 S HA 0.637 5.107 4.470 -0.000 0.000 0.271 19 S C -1.375 173.214 174.600 -0.017 0.000 1.148 19 S CA -0.497 57.690 58.200 -0.021 0.000 0.868 19 S CB 2.107 65.252 63.200 -0.092 0.000 1.115 19 S HN 0.158 nan 8.310 nan 0.000 0.461 20 F N 1.381 121.243 119.950 -0.147 0.000 2.659 20 F HA 0.580 5.106 4.527 -0.000 0.000 0.342 20 F C -0.538 175.146 175.800 -0.194 0.000 1.168 20 F CA -0.149 57.711 58.000 -0.233 0.000 1.003 20 F CB 1.021 39.788 39.000 -0.387 0.000 1.267 20 F HN 0.835 nan 8.300 nan 0.000 0.463 21 E N 3.330 123.363 120.200 -0.278 0.000 2.378 21 E HA 0.256 4.606 4.350 -0.000 0.000 0.265 21 E C -1.330 175.131 176.600 -0.233 0.000 0.932 21 E CA -1.532 54.791 56.400 -0.127 0.000 0.795 21 E CB 1.903 31.570 29.700 -0.055 0.000 1.296 21 E HN 0.382 nan 8.360 nan 0.000 0.438 22 K N 0.691 121.039 120.400 -0.085 0.000 2.402 22 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 22 K C 0.548 177.097 176.600 -0.085 0.000 1.082 22 K CA 1.203 57.444 56.287 -0.077 0.000 1.080 22 K CB -0.480 32.015 32.500 -0.009 0.000 0.899 22 K HN 0.787 nan 8.250 nan 0.000 0.469 23 G N 3.309 112.032 108.800 -0.129 0.000 2.159 23 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 23 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 23 G C -0.245 174.623 174.900 -0.054 0.000 0.977 23 G CA 0.461 45.507 45.100 -0.090 0.000 0.652 23 G HN 0.848 nan 8.290 nan 0.000 0.531 24 H N -1.197 117.718 119.070 -0.257 0.000 3.277 24 H HA 0.483 5.039 4.556 -0.000 0.000 0.329 24 H C -1.403 173.737 175.328 -0.312 0.000 1.034 24 H CA -0.535 55.374 56.048 -0.230 0.000 1.530 24 H CB 1.598 31.269 29.762 -0.151 0.000 1.837 24 H HN 0.158 nan 8.280 nan 0.000 0.493 25 V N 6.942 126.678 119.914 -0.297 0.000 2.680 25 V HA 0.463 4.582 4.120 -0.000 0.000 0.309 25 V C -0.094 175.818 176.094 -0.303 0.000 1.052 25 V CA -0.606 61.455 62.300 -0.397 0.000 0.908 25 V CB 2.160 33.733 31.823 -0.415 0.000 1.001 25 V HN 0.572 nan 8.190 nan 0.000 0.431 26 I N 4.724 125.131 120.570 -0.271 0.000 2.533 26 I HA 0.723 4.893 4.170 -0.000 0.000 0.290 26 I C -0.612 175.435 176.117 -0.117 0.000 1.056 26 I CA -0.888 60.299 61.300 -0.188 0.000 1.057 26 I CB 2.134 40.022 38.000 -0.188 0.000 1.240 26 I HN 0.540 nan 8.210 nan 0.000 0.423 27 V N 1.548 121.392 119.914 -0.116 0.000 3.130 27 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 27 V C -0.742 175.349 176.094 -0.006 0.000 1.158 27 V CA -0.392 61.881 62.300 -0.046 0.000 1.029 27 V CB 2.096 33.803 31.823 -0.193 0.000 1.057 27 V HN 0.761 nan 8.190 nan 0.000 0.436 28 T N 0.457 115.058 114.554 0.079 0.000 2.896 28 T HA 0.789 5.138 4.350 -0.000 0.000 0.297 28 T C -0.745 174.032 174.700 0.128 0.000 1.108 28 T CA 0.375 62.520 62.100 0.075 0.000 1.004 28 T CB 1.899 70.803 68.868 0.059 0.000 1.159 28 T HN 1.484 nan 8.240 nan 0.000 0.499 29 T N 1.511 116.135 114.554 0.116 0.000 2.739 29 T HA 0.560 4.910 4.350 -0.000 0.000 0.303 29 T C -1.922 172.861 174.700 0.137 0.000 1.389 29 T CA -0.507 61.681 62.100 0.147 0.000 1.001 29 T CB 1.947 70.936 68.868 0.202 0.000 1.436 29 T HN 0.624 nan 8.240 nan 0.000 0.500 30 E N 0.771 121.058 120.200 0.145 0.000 2.187 30 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 30 E C -0.980 175.705 176.600 0.143 0.000 0.896 30 E CA -0.572 55.901 56.400 0.122 0.000 0.766 30 E CB 1.663 31.414 29.700 0.085 0.000 1.142 30 E HN 0.436 nan 8.360 nan 0.000 0.408 31 V N 5.317 125.306 119.914 0.125 0.000 2.446 31 V HA 0.179 4.299 4.120 -0.000 0.000 0.276 31 V C 0.236 176.341 176.094 0.019 0.000 1.030 31 V CA -0.168 62.175 62.300 0.071 0.000 1.033 31 V CB 0.193 32.067 31.823 0.085 0.000 0.993 31 V HN 0.520 nan 8.190 nan 0.000 0.477 32 V N 1.768 121.661 119.914 -0.034 0.000 3.096 32 V HA 0.546 4.666 4.120 -0.000 0.000 0.319 32 V C 0.965 177.030 176.094 -0.048 0.000 1.103 32 V CA -0.517 61.770 62.300 -0.020 0.000 1.016 32 V CB 1.781 33.604 31.823 0.001 0.000 1.090 32 V HN 0.625 nan 8.190 nan 0.000 0.449 33 D N 0.432 120.820 120.400 -0.020 0.000 2.178 33 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 33 D C 1.874 178.157 176.300 -0.028 0.000 0.980 33 D CA 1.959 55.949 54.000 -0.016 0.000 0.842 33 D CB 0.015 40.814 40.800 -0.002 0.000 0.948 33 D HN 0.796 nan 8.370 nan 0.000 0.472 34 K N -0.457 119.924 120.400 -0.031 0.000 2.218 34 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 34 K C 1.233 177.809 176.600 -0.039 0.000 1.046 34 K CA 1.458 57.732 56.287 -0.023 0.000 0.933 34 K CB 0.027 32.526 32.500 -0.002 0.000 0.728 34 K HN 0.036 nan 8.250 nan 0.000 0.454 35 S N 0.197 115.827 115.700 -0.117 0.000 2.556 35 S HA 0.196 4.666 4.470 -0.000 0.000 0.216 35 S C 0.131 174.729 174.600 -0.003 0.000 0.970 35 S CA -0.294 57.818 58.200 -0.147 0.000 0.912 35 S CB 0.196 62.922 63.200 -0.789 0.000 0.790 35 S HN 0.158 nan 8.310 nan 0.000 0.504 36 L N 3.808 125.023 121.223 -0.014 0.000 2.290 36 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 36 L C 0.449 177.318 176.870 -0.002 0.000 1.078 36 L CA -0.786 54.068 54.840 0.023 0.000 0.815 36 L CB 0.395 42.463 42.059 0.015 0.000 1.162 36 L HN 0.249 nan 8.230 nan 0.000 0.435 37 N N 1.449 120.145 118.700 -0.006 0.000 2.322 37 N HA -0.036 4.704 4.740 -0.000 0.000 0.270 37 N C 0.548 176.003 175.510 -0.091 0.000 1.286 37 N CA -0.172 52.791 53.050 -0.144 0.000 0.948 37 N CB 0.208 38.588 38.487 -0.179 0.000 1.164 37 N HN 0.301 nan 8.380 nan 0.000 0.551 38 Y N -1.607 118.496 120.300 -0.328 0.000 2.574 38 Y HA -0.023 4.527 4.550 0.000 0.000 0.294 38 Y C 0.776 176.530 175.900 -0.243 0.000 1.142 38 Y CA 0.349 58.272 58.100 -0.296 0.000 1.314 38 Y CB -0.755 37.510 38.460 -0.326 0.000 0.991 38 Y HN 0.467 nan 8.280 nan 0.000 0.555 39 Y N -0.967 119.273 120.300 -0.101 0.000 2.466 39 Y HA 0.365 4.915 4.550 -0.000 0.000 0.272 39 Y C 2.048 177.501 175.900 -0.744 0.000 1.169 39 Y CA -0.311 57.549 58.100 -0.400 0.000 1.285 39 Y CB -0.268 37.923 38.460 -0.448 0.000 1.078 39 Y HN 0.124 nan 8.280 nan 0.000 0.523 40 G N -0.480 108.142 108.800 -0.296 0.000 2.136 40 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 40 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 40 G C -0.333 174.501 174.900 -0.111 0.000 0.989 40 G CA -0.234 44.729 45.100 -0.227 0.000 0.682 40 G HN 0.113 nan 8.290 nan 0.000 0.522 41 F N 0.690 120.710 119.950 0.117 0.000 2.492 41 F HA 0.807 5.334 4.527 -0.000 0.000 0.327 41 F C 0.723 176.573 175.800 0.083 0.000 1.079 41 F CA -1.648 56.412 58.000 0.101 0.000 0.967 41 F CB 1.457 40.528 39.000 0.119 0.000 1.169 41 F HN 0.327 nan 8.300 nan 0.000 0.472 42 A N 2.742 125.732 122.820 0.282 0.000 2.548 42 A HA 0.154 4.474 4.320 -0.000 0.000 0.247 42 A C 0.385 178.101 177.584 0.219 0.000 1.067 42 A CA -0.258 51.887 52.037 0.179 0.000 0.757 42 A CB -0.832 18.297 19.000 0.214 0.000 0.996 42 A HN 0.824 nan 8.150 nan 0.000 0.504 43 H N 1.567 120.716 119.070 0.133 0.000 2.690 43 H HA 0.213 4.769 4.556 -0.000 0.000 0.365 43 H C 1.254 176.656 175.328 0.123 0.000 1.142 43 H CA 0.095 56.199 56.048 0.093 0.000 1.417 43 H CB 0.582 30.361 29.762 0.029 0.000 1.446 43 H HN 0.512 nan 8.280 nan 0.000 0.599 44 G N 1.375 110.169 108.800 -0.010 0.000 2.450 44 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 44 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 44 G C 1.650 176.622 174.900 0.120 0.000 1.130 44 G CA 0.558 45.571 45.100 -0.146 0.000 0.760 44 G HN 0.790 nan 8.290 nan 0.000 0.557 45 G N -0.501 108.343 108.800 0.072 0.000 2.448 45 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 45 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 45 G C 1.541 176.440 174.900 -0.003 0.000 1.135 45 G CA 0.986 46.163 45.100 0.127 0.000 0.784 45 G HN 0.469 nan 8.290 nan 0.000 0.543 46 Y N 1.298 121.198 120.300 -0.667 0.000 2.133 46 Y HA -0.050 4.500 4.550 -0.000 0.000 0.287 46 Y C 2.521 178.406 175.900 -0.025 0.000 1.134 46 Y CA 0.957 58.862 58.100 -0.325 0.000 1.133 46 Y CB -0.090 38.109 38.460 -0.435 0.000 0.987 46 Y HN 0.072 nan 8.280 nan 0.000 0.502 47 I N 0.040 120.586 120.570 -0.039 0.000 2.163 47 I HA -0.315 3.854 4.170 -0.000 0.000 0.243 47 I C 2.434 178.587 176.117 0.060 0.000 1.085 47 I CA 1.678 62.976 61.300 -0.002 0.000 1.347 47 I CB -1.739 36.435 38.000 0.290 0.000 1.044 47 I HN 0.340 nan 8.210 nan 0.000 0.408 48 F N 2.051 122.054 119.950 0.090 0.000 2.126 48 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 48 F C 2.621 178.474 175.800 0.088 0.000 1.096 48 F CA 2.076 60.159 58.000 0.140 0.000 1.255 48 F CB -0.372 38.739 39.000 0.186 0.000 0.997 48 F HN -0.007 nan 8.300 nan 0.000 0.479 49 T N 1.458 116.130 114.554 0.196 0.000 2.746 49 T HA -0.175 4.174 4.350 -0.000 0.000 0.267 49 T C 2.112 176.748 174.700 -0.106 0.000 1.039 49 T CA 1.655 63.805 62.100 0.083 0.000 1.142 49 T CB -0.507 68.449 68.868 0.146 0.000 0.866 49 T HN 0.239 nan 8.240 nan 0.000 0.444 50 L N 0.440 121.540 121.223 -0.206 0.000 2.042 50 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 50 L C 2.835 179.505 176.870 -0.335 0.000 1.076 50 L CA 1.087 55.768 54.840 -0.265 0.000 0.749 50 L CB -0.704 41.164 42.059 -0.319 0.000 0.893 50 L HN 0.393 nan 8.230 nan 0.000 0.432 51 C N -0.757 118.325 119.300 -0.363 0.000 2.457 51 C HA -0.135 4.325 4.460 -0.000 0.000 0.278 51 C C 2.498 176.883 174.990 -1.009 0.000 1.309 51 C CA 0.673 59.376 59.018 -0.525 0.000 1.735 51 C CB -0.679 26.884 27.740 -0.295 0.000 1.992 51 C HN 0.563 nan 8.230 nan 0.000 0.493 52 D N 0.309 120.149 120.400 -0.933 0.000 2.117 52 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 52 D C 2.269 178.270 176.300 -0.497 0.000 0.982 52 D CA 1.314 54.760 54.000 -0.922 0.000 0.828 52 D CB -0.213 40.396 40.800 -0.319 0.000 0.967 52 D HN 0.525 nan 8.370 nan 0.000 0.464 53 Q N -0.098 119.524 119.800 -0.297 0.000 2.061 53 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 53 Q C 2.448 178.279 176.000 -0.283 0.000 0.984 53 Q CA 1.060 56.760 55.803 -0.172 0.000 0.846 53 Q CB -0.120 28.566 28.738 -0.087 0.000 0.902 53 Q HN 0.398 nan 8.270 nan 0.000 0.421 54 I N 0.167 120.489 120.570 -0.413 0.000 2.493 54 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 54 I C 1.764 177.676 176.117 -0.342 0.000 1.160 54 I CA 0.678 61.744 61.300 -0.389 0.000 1.445 54 I CB 0.136 37.896 38.000 -0.399 0.000 1.086 54 I HN 0.111 nan 8.210 nan 0.000 0.433 55 S N 0.466 115.888 115.700 -0.463 0.000 2.383 55 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 55 S C 1.961 176.442 174.600 -0.197 0.000 1.026 55 S CA 1.173 59.144 58.200 -0.383 0.000 0.981 55 S CB -0.587 62.229 63.200 -0.640 0.000 0.818 55 S HN 0.691 nan 8.310 nan 0.000 0.472 56 G N 1.851 110.553 108.800 -0.164 0.000 2.421 56 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 56 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 56 G C 1.325 176.219 174.900 -0.009 0.000 1.171 56 G CA 0.648 45.725 45.100 -0.039 0.000 0.775 56 G HN 0.437 nan 8.290 nan 0.000 0.543 57 L N 0.191 121.392 121.223 -0.037 0.000 2.083 57 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 57 L C 2.995 179.810 176.870 -0.093 0.000 1.083 57 L CA 0.422 55.279 54.840 0.029 0.000 0.752 57 L CB -0.456 41.618 42.059 0.025 0.000 0.899 57 L HN 0.096 nan 8.230 nan 0.000 0.433 58 V N -0.899 118.913 119.914 -0.170 0.000 2.343 58 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 58 V C 2.548 178.584 176.094 -0.098 0.000 1.051 58 V CA 2.003 64.183 62.300 -0.200 0.000 1.036 58 V CB -0.340 31.383 31.823 -0.166 0.000 0.654 58 V HN 0.397 nan 8.190 nan 0.000 0.451 59 S N 0.049 115.730 115.700 -0.031 0.000 2.368 59 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 59 S C 1.890 176.550 174.600 0.099 0.000 1.030 59 S CA 1.689 59.915 58.200 0.044 0.000 0.999 59 S CB -0.368 62.868 63.200 0.060 0.000 0.844 59 S HN 0.512 nan 8.310 nan 0.000 0.459 60 I N 2.083 122.712 120.570 0.098 0.000 2.286 60 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 60 I C 2.670 178.884 176.117 0.162 0.000 1.115 60 I CA 1.331 62.718 61.300 0.145 0.000 1.392 60 I CB -0.459 37.657 38.000 0.192 0.000 1.065 60 I HN 0.381 nan 8.210 nan 0.000 0.418 61 S N -0.063 115.692 115.700 0.092 0.000 2.442 61 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 61 S C 1.961 176.572 174.600 0.019 0.000 1.007 61 S CA 1.506 59.706 58.200 -0.001 0.000 0.965 61 S CB -0.947 61.922 63.200 -0.552 0.000 0.773 61 S HN 0.597 nan 8.310 nan 0.000 0.504 62 T N -3.122 111.463 114.554 0.052 0.000 3.100 62 T HA 0.478 4.828 4.350 -0.000 0.000 0.253 62 T C 1.480 176.264 174.700 0.140 0.000 1.118 62 T CA 0.670 62.838 62.100 0.114 0.000 1.058 62 T CB -0.145 68.818 68.868 0.159 0.000 0.953 62 T HN 1.286 nan 8.240 nan 0.000 0.515 63 G N 0.378 109.190 108.800 0.020 0.000 2.143 63 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.175 63 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.175 63 G C -0.278 174.223 174.900 -0.666 0.000 1.004 63 G CA -0.509 44.408 45.100 -0.306 0.000 0.671 63 G HN 0.514 nan 8.290 nan 0.000 0.512 64 F N 0.588 120.549 119.950 0.019 0.000 2.588 64 F HA 0.537 5.064 4.527 -0.000 0.000 0.310 64 F C -0.148 175.669 175.800 0.028 0.000 1.082 64 F CA -1.159 56.849 58.000 0.012 0.000 0.929 64 F CB 1.584 40.575 39.000 -0.014 0.000 1.254 64 F HN -0.144 nan 8.300 nan 0.000 0.455 65 D N 1.584 122.112 120.400 0.213 0.000 2.302 65 D HA 0.642 5.282 4.640 -0.000 0.000 0.248 65 D C -0.583 175.817 176.300 0.166 0.000 1.094 65 D CA 0.280 54.376 54.000 0.159 0.000 0.897 65 D CB 1.864 42.739 40.800 0.125 0.000 1.200 65 D HN 0.679 nan 8.370 nan 0.000 0.429 66 A N 0.939 123.845 122.820 0.143 0.000 2.606 66 A HA 0.577 4.897 4.320 -0.000 0.000 0.293 66 A C -0.848 176.830 177.584 0.157 0.000 1.082 66 A CA -0.758 51.366 52.037 0.144 0.000 0.685 66 A CB 1.343 20.410 19.000 0.112 0.000 1.284 66 A HN 0.324 nan 8.150 nan 0.000 0.408 67 V N -1.059 118.974 119.914 0.197 0.000 2.667 67 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 67 V C 0.082 176.291 176.094 0.191 0.000 1.048 67 V CA -0.545 61.861 62.300 0.177 0.000 0.928 67 V CB 1.237 33.154 31.823 0.157 0.000 1.004 67 V HN 0.889 nan 8.190 nan 0.000 0.444 68 T N 4.529 119.191 114.554 0.180 0.000 2.853 68 T HA 0.246 4.596 4.350 -0.000 0.000 0.298 68 T C 0.634 175.430 174.700 0.161 0.000 0.978 68 T CA 0.425 62.652 62.100 0.211 0.000 1.152 68 T CB 1.102 70.138 68.868 0.280 0.000 0.914 68 T HN 0.822 nan 8.240 nan 0.000 0.539 69 L N 1.964 123.279 121.223 0.153 0.000 2.362 69 L HA 0.397 4.737 4.340 -0.000 0.000 0.204 69 L C 0.498 177.402 176.870 0.057 0.000 1.060 69 L CA 1.189 56.085 54.840 0.095 0.000 0.827 69 L CB 0.165 42.308 42.059 0.140 0.000 1.027 69 L HN 0.520 nan 8.230 nan 0.000 0.474 70 Q N -0.372 119.461 119.800 0.055 0.000 2.426 70 Q HA 0.417 4.757 4.340 -0.000 0.000 0.278 70 Q C -1.838 174.115 176.000 -0.078 0.000 1.007 70 Q CA -0.251 55.550 55.803 -0.003 0.000 0.850 70 Q CB 2.170 30.902 28.738 -0.010 0.000 1.427 70 Q HN 0.116 nan 8.270 nan 0.000 0.391 71 S N 1.054 116.665 115.700 -0.148 0.000 2.536 71 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 71 S C -1.604 172.853 174.600 -0.237 0.000 1.134 71 S CA -0.219 57.743 58.200 -0.395 0.000 0.897 71 S CB 1.606 64.331 63.200 -0.791 0.000 1.094 71 S HN 0.466 nan 8.310 nan 0.000 0.473 72 S N 2.984 118.526 115.700 -0.264 0.000 2.500 72 S HA 0.725 5.195 4.470 -0.000 0.000 0.301 72 S C -1.084 173.423 174.600 -0.155 0.000 1.092 72 S CA -0.604 57.507 58.200 -0.147 0.000 1.030 72 S CB 1.326 64.462 63.200 -0.106 0.000 1.031 72 S HN 0.727 nan 8.310 nan 0.000 0.483 73 I N 2.760 123.261 120.570 -0.114 0.000 2.619 73 I HA 0.466 4.635 4.170 -0.000 0.000 0.292 73 I C -1.494 174.460 176.117 -0.271 0.000 1.100 73 I CA -0.549 60.633 61.300 -0.196 0.000 1.043 73 I CB 1.558 39.449 38.000 -0.182 0.000 1.239 73 I HN 0.491 nan 8.210 nan 0.000 0.420 74 N N 6.047 124.571 118.700 -0.295 0.000 2.372 74 N HA 0.330 5.070 4.740 -0.000 0.000 0.291 74 N C -1.833 173.486 175.510 -0.319 0.000 1.024 74 N CA -0.373 52.544 53.050 -0.222 0.000 0.873 74 N CB 1.668 40.098 38.487 -0.095 0.000 1.206 74 N HN 0.416 nan 8.380 nan 0.000 0.486 75 Y N 2.546 122.858 120.300 0.021 0.000 2.454 75 Y HA 0.245 4.795 4.550 0.000 0.000 0.345 75 Y C 1.444 177.336 175.900 -0.014 0.000 0.970 75 Y CA -0.395 57.712 58.100 0.011 0.000 1.204 75 Y CB 0.807 39.278 38.460 0.018 0.000 1.122 75 Y HN 0.412 nan 8.280 nan 0.000 0.514 76 L N 1.900 123.174 121.223 0.084 0.000 2.253 76 L HA 0.192 4.532 4.340 -0.000 0.000 0.205 76 L C 0.705 177.583 176.870 0.014 0.000 1.078 76 L CA 0.658 55.518 54.840 0.033 0.000 0.805 76 L CB 0.265 42.330 42.059 0.009 0.000 0.963 76 L HN 0.362 nan 8.230 nan 0.000 0.459 77 K N -0.407 120.002 120.400 0.014 0.000 2.523 77 K HA 0.344 4.664 4.320 -0.000 0.000 0.257 77 K C -0.977 175.591 176.600 -0.053 0.000 0.932 77 K CA -0.473 55.794 56.287 -0.033 0.000 0.812 77 K CB 2.229 34.721 32.500 -0.014 0.000 1.326 77 K HN -0.209 nan 8.250 nan 0.000 0.433 78 S N 0.713 116.305 115.700 -0.179 0.000 2.576 78 S HA 0.276 4.745 4.470 -0.000 0.000 0.276 78 S C 0.082 174.663 174.600 -0.032 0.000 1.339 78 S CA -0.418 57.637 58.200 -0.241 0.000 1.039 78 S CB 1.153 63.866 63.200 -0.811 0.000 0.902 78 S HN 0.664 nan 8.310 nan 0.000 0.516 79 G N 2.209 111.051 108.800 0.071 0.000 2.353 79 G HA2 0.459 4.419 3.960 -0.000 0.000 0.284 79 G HA3 0.459 4.419 3.960 -0.000 0.000 0.284 79 G C -0.577 174.432 174.900 0.183 0.000 1.172 79 G CA -0.617 44.565 45.100 0.137 0.000 0.854 79 G HN 0.538 nan 8.290 nan 0.000 0.485 80 K N 1.141 121.636 120.400 0.158 0.000 2.295 80 K HA 0.369 4.689 4.320 -0.000 0.000 0.239 80 K C -0.654 176.015 176.600 0.116 0.000 0.991 80 K CA -1.126 55.265 56.287 0.173 0.000 0.845 80 K CB 2.373 34.975 32.500 0.169 0.000 1.197 80 K HN 0.342 nan 8.250 nan 0.000 0.441 81 L N 1.549 122.829 121.223 0.095 0.000 2.640 81 L HA -0.012 4.328 4.340 -0.000 0.000 0.280 81 L C 1.050 177.956 176.870 0.059 0.000 1.229 81 L CA 2.191 57.067 54.840 0.061 0.000 0.919 81 L CB -0.506 41.580 42.059 0.046 0.000 1.168 81 L HN 0.992 nan 8.230 nan 0.000 0.496 82 G N 2.468 111.300 108.800 0.054 0.000 2.217 82 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 82 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 82 G C 0.245 175.182 174.900 0.061 0.000 0.990 82 G CA 0.136 45.267 45.100 0.052 0.000 0.627 82 G HN 0.684 nan 8.290 nan 0.000 0.522 83 D N 1.404 121.848 120.400 0.074 0.000 2.472 83 D HA 0.424 5.064 4.640 -0.000 0.000 0.237 83 D C 0.582 176.932 176.300 0.082 0.000 1.141 83 D CA 0.903 54.950 54.000 0.078 0.000 0.875 83 D CB 0.802 41.657 40.800 0.092 0.000 1.192 83 D HN 0.110 nan 8.370 nan 0.000 0.450 84 T N 2.888 117.485 114.554 0.071 0.000 2.744 84 T HA 0.399 4.749 4.350 -0.000 0.000 0.291 84 T C 0.250 174.992 174.700 0.071 0.000 0.957 84 T CA -0.570 61.573 62.100 0.072 0.000 1.002 84 T CB 0.375 69.276 68.868 0.056 0.000 0.919 84 T HN 0.064 nan 8.240 nan 0.000 0.468 85 L N 3.940 125.213 121.223 0.083 0.000 2.295 85 L HA 0.585 4.925 4.340 -0.000 0.000 0.285 85 L C -0.526 176.370 176.870 0.042 0.000 1.035 85 L CA -1.102 53.779 54.840 0.068 0.000 0.806 85 L CB 1.386 43.497 42.059 0.087 0.000 1.214 85 L HN 0.373 nan 8.230 nan 0.000 0.426 86 L N 4.709 125.946 121.223 0.022 0.000 2.287 86 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 86 L C -0.752 176.105 176.870 -0.021 0.000 1.022 86 L CA 0.009 54.851 54.840 0.004 0.000 0.814 86 L CB 1.264 43.327 42.059 0.006 0.000 1.217 86 L HN 0.357 nan 8.230 nan 0.000 0.420 87 I N 4.977 125.516 120.570 -0.052 0.000 2.355 87 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 87 I C -0.536 175.520 176.117 -0.102 0.000 0.999 87 I CA -0.184 61.060 61.300 -0.092 0.000 1.163 87 I CB 1.441 39.351 38.000 -0.151 0.000 1.316 87 I HN 0.481 nan 8.210 nan 0.000 0.454 88 D N 5.544 125.902 120.400 -0.070 0.000 2.408 88 D HA 0.489 5.129 4.640 -0.000 0.000 0.243 88 D C -0.476 175.803 176.300 -0.036 0.000 1.075 88 D CA -0.368 53.614 54.000 -0.030 0.000 0.832 88 D CB 2.109 42.932 40.800 0.038 0.000 1.162 88 D HN 0.671 nan 8.370 nan 0.000 0.515 89 G N 2.640 111.415 108.800 -0.041 0.000 2.417 89 G HA2 0.507 4.467 3.960 -0.000 0.000 0.320 89 G HA3 0.507 4.467 3.960 -0.000 0.000 0.320 89 G C -0.619 174.289 174.900 0.013 0.000 1.204 89 G CA -0.717 44.344 45.100 -0.065 0.000 0.923 89 G HN 0.411 nan 8.290 nan 0.000 0.466 90 R N 1.606 122.082 120.500 -0.040 0.000 2.513 90 R HA 0.449 4.789 4.340 -0.000 0.000 0.301 90 R C -0.671 175.585 176.300 -0.073 0.000 0.968 90 R CA -0.554 55.494 56.100 -0.087 0.000 0.872 90 R CB 1.016 31.202 30.300 -0.189 0.000 1.177 90 R HN 0.543 nan 8.270 nan 0.000 0.444 91 C N 6.078 125.335 119.300 -0.071 0.000 2.627 91 C HA 0.297 4.757 4.460 -0.000 0.000 0.404 91 C C 1.538 176.504 174.990 -0.040 0.000 1.340 91 C CA -0.144 58.845 59.018 -0.048 0.000 1.758 91 C CB -0.757 26.951 27.740 -0.053 0.000 2.501 91 C HN 0.746 nan 8.230 nan 0.000 0.588 92 V N 2.713 122.625 119.914 -0.004 0.000 3.621 92 V HA 0.339 4.458 4.120 -0.000 0.000 0.285 92 V C 0.228 176.372 176.094 0.082 0.000 1.346 92 V CA 0.612 62.919 62.300 0.012 0.000 1.104 92 V CB -1.069 30.757 31.823 0.005 0.000 0.913 92 V HN 0.963 nan 8.190 nan 0.000 0.432 93 H N 0.206 119.250 119.070 -0.044 0.000 3.240 93 H HA 0.519 5.075 4.556 -0.000 0.000 0.329 93 H C -1.711 173.583 175.328 -0.057 0.000 1.024 93 H CA -0.334 55.686 56.048 -0.047 0.000 1.487 93 H CB 1.363 31.099 29.762 -0.043 0.000 1.909 93 H HN 0.185 nan 8.280 nan 0.000 0.465 94 D N 3.727 123.864 120.400 -0.439 0.000 2.557 94 D HA 0.303 4.943 4.640 -0.000 0.000 0.236 94 D C 0.367 176.358 176.300 -0.516 0.000 1.154 94 D CA 0.095 53.882 54.000 -0.356 0.000 0.985 94 D CB -0.040 40.654 40.800 -0.176 0.000 1.010 94 D HN 0.731 nan 8.370 nan 0.000 0.516 95 G N 1.190 109.587 108.800 -0.671 0.000 2.511 95 G HA2 0.209 4.169 3.960 -0.000 0.000 0.316 95 G HA3 0.209 4.169 3.960 -0.000 0.000 0.316 95 G C 0.909 175.579 174.900 -0.385 0.000 1.210 95 G CA -0.659 44.125 45.100 -0.527 0.000 0.969 95 G HN 0.378 nan 8.290 nan 0.000 0.492 96 R N -1.216 119.118 120.500 -0.276 0.000 2.070 96 R HA -0.064 4.276 4.340 -0.000 0.000 0.233 96 R C 1.928 178.016 176.300 -0.353 0.000 1.137 96 R CA 2.381 58.305 56.100 -0.294 0.000 0.945 96 R CB -0.374 29.826 30.300 -0.167 0.000 0.845 96 R HN 0.483 nan 8.270 nan 0.000 0.430 97 T N -0.898 113.486 114.554 -0.282 0.000 2.990 97 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 97 T C 0.152 174.605 174.700 -0.411 0.000 1.039 97 T CA 0.695 62.561 62.100 -0.389 0.000 1.036 97 T CB 0.659 69.339 68.868 -0.314 0.000 0.994 97 T HN 0.526 nan 8.240 nan 0.000 0.489 98 T N 0.630 115.064 114.554 -0.199 0.000 2.900 98 T HA 0.683 5.033 4.350 -0.000 0.000 0.295 98 T C -1.409 173.273 174.700 -0.029 0.000 1.044 98 T CA -1.048 61.005 62.100 -0.078 0.000 0.995 98 T CB 2.369 71.267 68.868 0.051 0.000 1.072 98 T HN -0.260 nan 8.240 nan 0.000 0.473 99 K N 1.951 122.349 120.400 -0.004 0.000 2.270 99 K HA 0.686 5.006 4.320 -0.000 0.000 0.255 99 K C -1.074 175.581 176.600 0.091 0.000 0.936 99 K CA -0.849 55.445 56.287 0.011 0.000 0.809 99 K CB 2.500 34.983 32.500 -0.028 0.000 1.131 99 K HN 0.567 nan 8.250 nan 0.000 0.427 100 V N 2.297 122.284 119.914 0.122 0.000 2.495 100 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 100 V C -0.382 175.752 176.094 0.066 0.000 1.031 100 V CA -0.982 61.378 62.300 0.100 0.000 0.871 100 V CB 1.936 33.810 31.823 0.086 0.000 0.988 100 V HN 0.426 nan 8.190 nan 0.000 0.432 101 V N 3.197 123.155 119.914 0.073 0.000 2.448 101 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 101 V C -0.579 175.548 176.094 0.055 0.000 1.025 101 V CA -0.597 61.725 62.300 0.036 0.000 0.859 101 V CB 1.948 33.769 31.823 -0.003 0.000 0.988 101 V HN 0.921 nan 8.190 nan 0.000 0.431 102 D N 4.017 124.423 120.400 0.009 0.000 2.280 102 D HA 0.477 5.116 4.640 -0.000 0.000 0.243 102 D C -0.674 175.618 176.300 -0.014 0.000 1.129 102 D CA 0.045 54.047 54.000 0.004 0.000 0.848 102 D CB 1.663 42.450 40.800 -0.022 0.000 1.107 102 D HN 0.267 nan 8.370 nan 0.000 0.471 103 V N 3.610 123.525 119.914 0.002 0.000 2.495 103 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 103 V C 0.238 176.311 176.094 -0.034 0.000 1.031 103 V CA -0.672 61.606 62.300 -0.036 0.000 0.871 103 V CB 1.964 33.750 31.823 -0.061 0.000 0.988 103 V HN 0.623 nan 8.190 nan 0.000 0.432 104 T N 3.675 118.203 114.554 -0.043 0.000 2.824 104 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 104 T C -0.573 174.105 174.700 -0.037 0.000 0.993 104 T CA -0.467 61.612 62.100 -0.035 0.000 0.967 104 T CB 1.792 70.645 68.868 -0.024 0.000 0.960 104 T HN 0.358 nan 8.240 nan 0.000 0.441 105 V N 3.918 123.815 119.914 -0.029 0.000 2.409 105 V HA 0.710 4.829 4.120 -0.000 0.000 0.291 105 V C 0.363 176.457 176.094 0.000 0.000 1.020 105 V CA -0.777 61.512 62.300 -0.018 0.000 0.848 105 V CB 1.411 33.227 31.823 -0.011 0.000 0.990 105 V HN 1.125 nan 8.190 nan 0.000 0.430 106 T N 0.995 115.553 114.554 0.006 0.000 2.907 106 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 106 T C -0.499 174.216 174.700 0.025 0.000 1.043 106 T CA -0.940 61.169 62.100 0.014 0.000 1.003 106 T CB 2.167 71.040 68.868 0.009 0.000 1.084 106 T HN 0.652 nan 8.240 nan 0.000 0.483 107 N N 0.605 119.323 118.700 0.029 0.000 2.491 107 N HA 0.227 4.967 4.740 -0.000 0.000 0.279 107 N C 1.043 176.572 175.510 0.031 0.000 1.236 107 N CA -1.000 52.072 53.050 0.036 0.000 0.982 107 N CB 0.630 39.142 38.487 0.042 0.000 1.194 107 N HN 0.795 nan 8.380 nan 0.000 0.582 108 Q N -0.936 118.884 119.800 0.034 0.000 2.181 108 Q HA -0.017 4.323 4.340 -0.000 0.000 0.205 108 Q C 1.163 177.178 176.000 0.024 0.000 0.980 108 Q CA 1.241 57.061 55.803 0.029 0.000 0.862 108 Q CB -0.187 28.570 28.738 0.032 0.000 0.905 108 Q HN 0.617 nan 8.270 nan 0.000 0.429 109 L N 0.238 121.476 121.223 0.024 0.000 2.610 109 L HA -0.011 4.329 4.340 -0.000 0.000 0.232 109 L C 0.393 177.273 176.870 0.017 0.000 1.149 109 L CA 0.713 55.565 54.840 0.020 0.000 0.872 109 L CB 0.163 42.234 42.059 0.021 0.000 0.992 109 L HN 0.152 nan 8.230 nan 0.000 0.447 110 K N -0.813 119.598 120.400 0.017 0.000 3.391 110 K HA -0.221 4.099 4.320 -0.000 0.000 0.307 110 K C -0.047 176.560 176.600 0.011 0.000 1.304 110 K CA 0.517 56.812 56.287 0.013 0.000 0.904 110 K CB -1.309 31.198 32.500 0.011 0.000 1.293 110 K HN 0.449 nan 8.250 nan 0.000 0.470 111 Q N 1.083 120.891 119.800 0.014 0.000 2.259 111 Q HA 0.186 4.526 4.340 -0.000 0.000 0.249 111 Q C -0.264 175.743 176.000 0.011 0.000 0.914 111 Q CA -0.291 55.519 55.803 0.011 0.000 0.904 111 Q CB 0.982 29.728 28.738 0.013 0.000 1.213 111 Q HN 0.063 nan 8.270 nan 0.000 0.428 112 E N 1.636 121.840 120.200 0.006 0.000 2.217 112 E HA 0.004 4.354 4.350 -0.000 0.000 0.279 112 E C 0.058 176.664 176.600 0.009 0.000 1.068 112 E CA -0.071 56.331 56.400 0.004 0.000 0.882 112 E CB 1.194 30.891 29.700 -0.004 0.000 1.039 112 E HN 0.434 nan 8.360 nan 0.000 0.418 113 V N 2.460 122.384 119.914 0.017 0.000 2.685 113 V HA 0.112 4.232 4.120 -0.000 0.000 0.244 113 V C 0.446 176.565 176.094 0.041 0.000 1.054 113 V CA 1.247 63.568 62.300 0.035 0.000 1.076 113 V CB 0.333 32.188 31.823 0.053 0.000 0.725 113 V HN 0.715 nan 8.190 nan 0.000 0.467 114 A N -0.275 122.551 122.820 0.009 0.000 2.604 114 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 114 A C -1.070 176.478 177.584 -0.061 0.000 1.067 114 A CA -0.606 51.407 52.037 -0.040 0.000 0.683 114 A CB 1.912 20.882 19.000 -0.049 0.000 1.281 114 A HN 0.097 nan 8.150 nan 0.000 0.407 115 K N 0.195 120.538 120.400 -0.096 0.000 2.468 115 K HA 0.796 5.116 4.320 -0.000 0.000 0.252 115 K C -0.922 175.626 176.600 -0.087 0.000 0.932 115 K CA 0.029 56.273 56.287 -0.071 0.000 0.794 115 K CB 2.122 34.589 32.500 -0.055 0.000 1.241 115 K HN 1.591 nan 8.250 nan 0.000 0.428 116 A N 1.821 124.619 122.820 -0.037 0.000 2.556 116 A HA 0.745 5.065 4.320 -0.000 0.000 0.294 116 A C -1.325 176.279 177.584 0.033 0.000 1.091 116 A CA -0.701 51.326 52.037 -0.018 0.000 0.704 116 A CB 2.045 21.094 19.000 0.081 0.000 1.300 116 A HN 0.551 nan 8.150 nan 0.000 0.406 117 T N 1.182 115.712 114.554 -0.039 0.000 2.841 117 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 117 T C -1.271 173.380 174.700 -0.081 0.000 0.991 117 T CA 0.090 62.195 62.100 0.007 0.000 0.966 117 T CB 0.344 69.191 68.868 -0.035 0.000 0.962 117 T HN 0.353 nan 8.240 nan 0.000 0.438 118 F N 1.720 121.638 119.950 -0.054 0.000 2.458 118 F HA 0.439 4.966 4.527 -0.000 0.000 0.336 118 F C 0.818 176.615 175.800 -0.006 0.000 1.114 118 F CA -0.759 57.219 58.000 -0.037 0.000 0.987 118 F CB 1.870 40.822 39.000 -0.080 0.000 1.130 118 F HN 0.349 nan 8.300 nan 0.000 0.458 119 T N 5.493 120.120 114.554 0.121 0.000 2.753 119 T HA 0.412 4.762 4.350 -0.000 0.000 0.297 119 T C -0.072 174.724 174.700 0.160 0.000 0.981 119 T CA -0.665 61.503 62.100 0.114 0.000 0.956 119 T CB 0.425 69.334 68.868 0.068 0.000 0.936 119 T HN 0.207 nan 8.240 nan 0.000 0.463 120 M N 3.392 123.083 119.600 0.152 0.000 2.300 120 M HA 0.456 4.936 4.480 -0.000 0.000 0.348 120 M C -0.623 175.775 176.300 0.163 0.000 1.151 120 M CA -1.302 54.094 55.300 0.160 0.000 1.046 120 M CB 0.867 33.535 32.600 0.112 0.000 1.647 120 M HN 0.536 nan 8.290 nan 0.000 0.451 121 F N 2.697 122.677 119.950 0.050 0.000 2.385 121 F HA 0.477 5.004 4.527 -0.000 0.000 0.360 121 F C -0.304 175.514 175.800 0.030 0.000 1.122 121 F CA -0.716 57.303 58.000 0.032 0.000 1.090 121 F CB 0.839 39.860 39.000 0.035 0.000 1.150 121 F HN 0.290 nan 8.300 nan 0.000 0.472 122 V N 5.690 125.362 119.914 -0.403 0.000 2.521 122 V HA 0.061 4.181 4.120 -0.000 0.000 0.286 122 V C 0.961 176.994 176.094 -0.101 0.000 1.034 122 V CA 0.877 63.048 62.300 -0.215 0.000 1.045 122 V CB 0.955 32.574 31.823 -0.341 0.000 0.974 122 V HN 0.955 nan 8.190 nan 0.000 0.480 123 T N 0.496 115.103 114.554 0.088 0.000 3.001 123 T HA 0.533 4.883 4.350 -0.000 0.000 0.251 123 T C 0.629 175.402 174.700 0.123 0.000 1.040 123 T CA 0.390 62.577 62.100 0.145 0.000 0.985 123 T CB 0.589 69.563 68.868 0.176 0.000 1.011 123 T HN 1.273 nan 8.240 nan 0.000 0.509 124 G N 0.467 109.358 108.800 0.151 0.000 2.321 124 G HA2 0.349 4.309 3.960 -0.000 0.000 0.298 124 G HA3 0.349 4.309 3.960 -0.000 0.000 0.298 124 G C -1.911 173.130 174.900 0.235 0.000 1.385 124 G CA -1.224 43.978 45.100 0.170 0.000 0.856 124 G HN 0.226 nan 8.290 nan 0.000 0.584 125 K N 0.094 120.573 120.400 0.132 0.000 2.326 125 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 125 K C 0.691 177.237 176.600 -0.090 0.000 1.018 125 K CA -0.424 55.810 56.287 -0.088 0.000 0.962 125 K CB 1.187 33.603 32.500 -0.140 0.000 0.953 125 K HN 0.519 nan 8.250 nan 0.000 0.475 126 R N 0.000 120.394 120.500 -0.177 0.000 2.786 126 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 126 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 126 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535