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 3chy_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.496 177.584 -0.146 0.000 1.274 2 A CA 0.000 51.756 52.037 -0.468 0.000 0.836 2 A CB 0.000 18.165 19.000 -1.392 0.000 0.831 3 D N 1.959 122.329 120.400 -0.051 0.000 2.383 3 D HA 0.214 4.855 4.640 0.002 0.000 0.252 3 D C 0.986 177.383 176.300 0.162 0.000 1.166 3 D CA 0.099 54.118 54.000 0.031 0.000 0.879 3 D CB 0.947 41.761 40.800 0.023 0.000 1.164 3 D HN 0.343 nan 8.370 nan 0.000 0.462 4 K N 2.755 123.194 120.400 0.066 0.000 2.442 4 K HA -0.061 4.260 4.320 0.002 0.000 0.198 4 K C 0.535 177.259 176.600 0.207 0.000 1.042 4 K CA 0.587 56.882 56.287 0.014 0.000 0.958 4 K CB 0.309 32.691 32.500 -0.196 0.000 0.766 4 K HN 0.527 nan 8.250 nan 0.000 0.474 5 E N 0.697 120.997 120.200 0.166 0.000 2.463 5 E HA 0.022 4.373 4.350 0.002 0.000 0.193 5 E C 0.169 176.886 176.600 0.194 0.000 1.041 5 E CA -0.366 56.131 56.400 0.161 0.000 0.879 5 E CB -0.201 29.546 29.700 0.078 0.000 0.997 5 E HN 0.053 nan 8.360 nan 0.000 0.478 6 L N 2.024 123.399 121.223 0.254 0.000 2.615 6 L HA -0.077 4.264 4.340 0.002 0.000 0.284 6 L C 0.437 177.416 176.870 0.181 0.000 1.237 6 L CA 0.740 55.668 54.840 0.147 0.000 0.905 6 L CB 0.274 42.389 42.059 0.094 0.000 1.149 6 L HN -0.171 nan 8.230 nan 0.000 0.499 7 K N 4.596 125.039 120.400 0.072 0.000 2.285 7 K HA 0.277 4.598 4.320 0.002 0.000 0.286 7 K C -1.021 175.700 176.600 0.203 0.000 1.072 7 K CA -0.384 55.981 56.287 0.130 0.000 0.913 7 K CB 0.301 32.763 32.500 -0.063 0.000 1.067 7 K HN 0.381 nan 8.250 nan 0.000 0.479 8 F N 3.695 123.767 119.950 0.204 0.000 2.397 8 F HA 0.360 4.887 4.527 0.001 0.000 0.331 8 F C -0.067 175.917 175.800 0.306 0.000 1.090 8 F CA -0.898 57.246 58.000 0.241 0.000 1.065 8 F CB 1.062 40.123 39.000 0.102 0.000 1.184 8 F HN 0.326 nan 8.300 nan 0.000 0.499 9 L N 3.418 124.883 121.223 0.402 0.000 2.319 9 L HA 0.628 4.969 4.340 0.002 0.000 0.281 9 L C -1.242 175.741 176.870 0.188 0.000 1.005 9 L CA -0.509 54.447 54.840 0.194 0.000 0.828 9 L CB 1.298 43.251 42.059 -0.177 0.000 1.227 9 L HN 0.320 nan 8.230 nan 0.000 0.415 10 V N 6.064 126.078 119.914 0.167 0.000 2.370 10 V HA 0.500 4.621 4.120 0.002 0.000 0.279 10 V C -0.377 175.773 176.094 0.093 0.000 1.029 10 V CA -0.566 61.821 62.300 0.144 0.000 0.870 10 V CB 1.610 33.514 31.823 0.134 0.000 0.984 10 V HN 0.513 nan 8.190 nan 0.000 0.451 11 V N 4.301 124.266 119.914 0.085 0.000 2.378 11 V HA 0.695 4.816 4.120 0.002 0.000 0.288 11 V C -0.641 175.497 176.094 0.074 0.000 1.016 11 V CA -0.311 62.023 62.300 0.056 0.000 0.840 11 V CB 1.616 33.455 31.823 0.028 0.000 0.994 11 V HN 0.942 nan 8.190 nan 0.000 0.431 12 D N 2.267 122.709 120.400 0.070 0.000 2.663 12 D HA 0.226 4.867 4.640 0.002 0.000 0.233 12 D C -0.232 176.108 176.300 0.066 0.000 1.240 12 D CA -0.364 53.696 54.000 0.101 0.000 0.774 12 D CB 2.419 43.308 40.800 0.149 0.000 1.443 12 D HN 0.569 nan 8.370 nan 0.000 0.441 13 D N 0.508 120.938 120.400 0.050 0.000 2.340 13 D HA 0.042 4.683 4.640 0.002 0.000 0.220 13 D C 0.073 176.230 176.300 -0.239 0.000 1.039 13 D CA 0.056 53.981 54.000 -0.124 0.000 0.866 13 D CB -0.297 40.383 40.800 -0.201 0.000 0.913 13 D HN 0.106 nan 8.370 nan 0.000 0.523 14 F N 1.675 121.628 119.950 0.005 0.000 2.388 14 F HA 0.194 4.722 4.527 0.002 0.000 0.358 14 F C 1.911 177.711 175.800 -0.000 0.000 1.122 14 F CA -0.816 57.184 58.000 0.000 0.000 1.056 14 F CB 1.916 40.914 39.000 -0.004 0.000 1.155 14 F HN -0.171 nan 8.300 nan 0.000 0.461 15 S N 0.268 116.054 115.700 0.143 0.000 2.400 15 S HA -0.188 4.283 4.470 0.002 0.000 0.232 15 S C 1.799 176.457 174.600 0.096 0.000 1.025 15 S CA 1.854 60.110 58.200 0.092 0.000 0.993 15 S CB -0.613 62.618 63.200 0.053 0.000 0.808 15 S HN 0.657 nan 8.310 nan 0.000 0.478 16 T N 1.944 116.568 114.554 0.116 0.000 2.777 16 T HA 0.012 4.363 4.350 0.002 0.000 0.266 16 T C 1.701 176.416 174.700 0.026 0.000 1.040 16 T CA 1.657 63.791 62.100 0.056 0.000 1.141 16 T CB -0.413 68.479 68.868 0.041 0.000 0.868 16 T HN 0.431 nan 8.240 nan 0.000 0.444 17 M N 1.317 120.947 119.600 0.049 0.000 2.175 17 M HA 0.041 4.522 4.480 0.002 0.000 0.264 17 M C 2.088 178.401 176.300 0.022 0.000 1.063 17 M CA 1.427 56.724 55.300 -0.005 0.000 1.119 17 M CB -0.268 32.333 32.600 0.003 0.000 1.377 17 M HN 0.003 nan 8.290 nan 0.000 0.415 18 R N -0.910 119.629 120.500 0.065 0.000 2.081 18 R HA -0.157 4.183 4.340 0.002 0.000 0.235 18 R C 2.353 178.677 176.300 0.040 0.000 1.131 18 R CA 1.652 57.789 56.100 0.062 0.000 0.960 18 R CB -0.570 29.771 30.300 0.070 0.000 0.856 18 R HN 0.306 nan 8.270 nan 0.000 0.436 19 R N 1.240 121.757 120.500 0.029 0.000 2.081 19 R HA -0.050 4.291 4.340 0.002 0.000 0.235 19 R C 2.090 178.387 176.300 -0.004 0.000 1.131 19 R CA 1.239 57.349 56.100 0.015 0.000 0.960 19 R CB -0.379 29.929 30.300 0.013 0.000 0.856 19 R HN 0.171 nan 8.270 nan 0.000 0.436 20 I N -0.454 120.101 120.570 -0.026 0.000 2.127 20 I HA -0.309 3.861 4.170 0.002 0.000 0.241 20 I C 2.038 178.129 176.117 -0.043 0.000 1.075 20 I CA 1.393 62.656 61.300 -0.062 0.000 1.334 20 I CB -0.318 37.603 38.000 -0.131 0.000 1.040 20 I HN 0.015 nan 8.210 nan 0.000 0.405 21 V N 0.887 120.791 119.914 -0.017 0.000 2.287 21 V HA -0.317 3.804 4.120 0.002 0.000 0.248 21 V C 2.621 178.723 176.094 0.014 0.000 1.053 21 V CA 2.168 64.495 62.300 0.045 0.000 1.027 21 V CB -0.907 30.980 31.823 0.107 0.000 0.646 21 V HN 0.450 nan 8.190 nan 0.000 0.447 22 R N 0.558 121.064 120.500 0.010 0.000 2.091 22 R HA -0.226 4.115 4.340 0.002 0.000 0.238 22 R C 2.298 178.594 176.300 -0.008 0.000 1.136 22 R CA 2.086 58.186 56.100 -0.001 0.000 0.959 22 R CB -0.514 29.798 30.300 0.020 0.000 0.856 22 R HN 0.605 nan 8.270 nan 0.000 0.437 23 N N 0.821 119.518 118.700 -0.004 0.000 2.188 23 N HA -0.132 4.609 4.740 0.002 0.000 0.184 23 N C 1.916 177.426 175.510 -0.001 0.000 1.018 23 N CA 1.115 54.163 53.050 -0.004 0.000 0.858 23 N CB -0.012 38.471 38.487 -0.008 0.000 0.989 23 N HN 0.298 nan 8.380 nan 0.000 0.426 24 L N 0.613 121.840 121.223 0.006 0.000 2.093 24 L HA -0.095 4.246 4.340 0.002 0.000 0.208 24 L C 2.442 179.323 176.870 0.018 0.000 1.085 24 L CA 0.633 55.491 54.840 0.030 0.000 0.755 24 L CB -0.375 41.733 42.059 0.083 0.000 0.904 24 L HN 0.145 nan 8.230 nan 0.000 0.435 25 L N -0.078 121.128 121.223 -0.029 0.000 2.093 25 L HA -0.224 4.117 4.340 0.002 0.000 0.208 25 L C 2.694 179.582 176.870 0.030 0.000 1.085 25 L CA 1.251 56.057 54.840 -0.055 0.000 0.755 25 L CB -0.462 41.431 42.059 -0.277 0.000 0.904 25 L HN 0.247 nan 8.230 nan 0.000 0.435 26 K N 0.553 120.953 120.400 0.000 0.000 2.097 26 K HA -0.267 4.053 4.320 0.002 0.000 0.206 26 K C 2.048 178.643 176.600 -0.009 0.000 1.049 26 K CA 1.736 58.024 56.287 0.001 0.000 0.933 26 K CB 0.003 32.503 32.500 -0.000 0.000 0.717 26 K HN 0.283 nan 8.250 nan 0.000 0.442 27 E N 0.483 120.683 120.200 0.000 0.000 2.153 27 E HA -0.163 4.188 4.350 0.002 0.000 0.194 27 E C 1.686 178.280 176.600 -0.011 0.000 0.988 27 E CA 0.900 57.298 56.400 -0.003 0.000 0.811 27 E CB 0.023 29.728 29.700 0.009 0.000 0.746 27 E HN 0.366 nan 8.360 nan 0.000 0.466 28 L N -0.956 120.273 121.223 0.009 0.000 2.492 28 L HA 0.198 4.539 4.340 0.002 0.000 0.223 28 L C 1.472 178.228 176.870 -0.191 0.000 1.132 28 L CA 0.518 55.352 54.840 -0.010 0.000 0.850 28 L CB 0.220 42.370 42.059 0.151 0.000 0.966 28 L HN 0.446 nan 8.230 nan 0.000 0.454 29 G N -0.412 108.266 108.800 -0.204 0.000 2.148 29 G HA2 -0.244 3.717 3.960 0.002 0.000 0.203 29 G HA3 -0.244 3.717 3.960 0.002 0.000 0.203 29 G C -0.115 174.529 174.900 -0.427 0.000 0.993 29 G CA -0.681 44.230 45.100 -0.315 0.000 0.661 29 G HN 0.146 nan 8.290 nan 0.000 0.518 30 F N 1.764 121.687 119.950 -0.046 0.000 2.308 30 F HA 0.485 5.013 4.527 0.002 0.000 0.370 30 F C 1.024 176.785 175.800 -0.066 0.000 1.100 30 F CA -1.054 56.914 58.000 -0.053 0.000 1.108 30 F CB 1.045 39.924 39.000 -0.202 0.000 1.293 30 F HN -0.038 nan 8.300 nan 0.000 0.478 31 N N 1.317 120.101 118.700 0.141 0.000 2.220 31 N HA 0.018 4.759 4.740 0.002 0.000 0.195 31 N C -0.312 175.270 175.510 0.120 0.000 1.123 31 N CA 0.113 53.217 53.050 0.090 0.000 0.874 31 N CB 0.326 38.842 38.487 0.048 0.000 0.995 31 N HN 0.362 nan 8.380 nan 0.000 0.498 32 N N 1.508 120.320 118.700 0.187 0.000 2.602 32 N HA 0.200 4.941 4.740 0.002 0.000 0.238 32 N C -0.889 174.763 175.510 0.237 0.000 1.084 32 N CA 0.132 53.287 53.050 0.176 0.000 0.952 32 N CB 1.211 39.801 38.487 0.173 0.000 1.244 32 N HN -0.152 nan 8.380 nan 0.000 0.512 33 V N 1.517 121.540 119.914 0.181 0.000 2.656 33 V HA 0.435 4.556 4.120 0.002 0.000 0.307 33 V C -0.053 176.154 176.094 0.189 0.000 1.051 33 V CA -0.803 61.623 62.300 0.209 0.000 0.893 33 V CB 2.662 34.558 31.823 0.121 0.000 0.999 33 V HN 0.322 nan 8.190 nan 0.000 0.426 34 E N 2.348 122.696 120.200 0.246 0.000 2.320 34 E HA 0.669 5.020 4.350 0.002 0.000 0.264 34 E C -1.072 175.633 176.600 0.175 0.000 0.923 34 E CA -0.737 55.795 56.400 0.220 0.000 0.796 34 E CB 3.006 32.904 29.700 0.329 0.000 1.262 34 E HN 0.717 nan 8.360 nan 0.000 0.428 35 E N -0.106 120.167 120.200 0.123 0.000 2.312 35 E HA 0.745 5.096 4.350 0.002 0.000 0.267 35 E C -1.240 175.392 176.600 0.053 0.000 0.894 35 E CA -0.989 55.462 56.400 0.084 0.000 0.773 35 E CB 2.379 32.121 29.700 0.070 0.000 1.241 35 E HN 0.480 nan 8.360 nan 0.000 0.432 36 A N 1.270 124.109 122.820 0.032 0.000 2.539 36 A HA 0.403 4.724 4.320 0.002 0.000 0.296 36 A C -0.228 177.360 177.584 0.008 0.000 1.073 36 A CA -0.593 51.447 52.037 0.006 0.000 0.700 36 A CB 1.267 20.252 19.000 -0.024 0.000 1.296 36 A HN 0.708 nan 8.150 nan 0.000 0.405 37 E N 0.077 120.273 120.200 -0.007 0.000 2.481 37 E HA 0.148 4.499 4.350 0.002 0.000 0.198 37 E C -0.767 175.816 176.600 -0.029 0.000 1.027 37 E CA 0.503 56.893 56.400 -0.017 0.000 0.900 37 E CB 0.468 30.150 29.700 -0.029 0.000 0.993 37 E HN 0.763 nan 8.360 nan 0.000 0.482 38 D N -2.433 117.950 120.400 -0.028 0.000 2.725 38 D HA 0.044 4.685 4.640 0.002 0.000 0.292 38 D C 0.860 177.138 176.300 -0.038 0.000 1.288 38 D CA -0.343 53.635 54.000 -0.036 0.000 0.784 38 D CB 0.060 40.832 40.800 -0.046 0.000 1.308 38 D HN -0.131 nan 8.370 nan 0.000 0.429 39 G N -0.411 108.361 108.800 -0.046 0.000 2.442 39 G HA2 -0.187 3.774 3.960 0.002 0.000 0.219 39 G HA3 -0.187 3.774 3.960 0.002 0.000 0.219 39 G C 1.361 176.232 174.900 -0.049 0.000 1.141 39 G CA 1.475 46.544 45.100 -0.052 0.000 0.763 39 G HN 0.348 nan 8.290 nan 0.000 0.554 40 V N 1.128 121.015 119.914 -0.045 0.000 2.358 40 V HA -0.148 3.973 4.120 0.002 0.000 0.246 40 V C 2.496 178.569 176.094 -0.036 0.000 1.047 40 V CA 2.163 64.439 62.300 -0.039 0.000 1.035 40 V CB -0.421 31.381 31.823 -0.035 0.000 0.658 40 V HN 0.398 nan 8.190 nan 0.000 0.452 41 D N 0.477 120.857 120.400 -0.034 0.000 2.123 41 D HA -0.163 4.478 4.640 0.002 0.000 0.196 41 D C 2.118 178.393 176.300 -0.041 0.000 0.992 41 D CA 1.671 55.654 54.000 -0.029 0.000 0.833 41 D CB -0.133 40.653 40.800 -0.024 0.000 0.954 41 D HN 0.366 nan 8.370 nan 0.000 0.455 42 A N 0.106 122.893 122.820 -0.054 0.000 1.902 42 A HA -0.091 4.230 4.320 0.002 0.000 0.217 42 A C 2.499 180.020 177.584 -0.104 0.000 1.181 42 A CA 1.161 53.144 52.037 -0.091 0.000 0.623 42 A CB -0.844 18.106 19.000 -0.084 0.000 0.818 42 A HN 0.369 nan 8.150 nan 0.000 0.443 43 L N -0.318 120.863 121.223 -0.071 0.000 2.131 43 L HA -0.193 4.148 4.340 0.002 0.000 0.210 43 L C 2.341 179.187 176.870 -0.041 0.000 1.092 43 L CA 0.986 55.790 54.840 -0.059 0.000 0.759 43 L CB -0.665 41.368 42.059 -0.044 0.000 0.903 43 L HN 0.371 nan 8.230 nan 0.000 0.435 44 N N 0.525 119.207 118.700 -0.031 0.000 2.069 44 N HA -0.189 4.552 4.740 0.002 0.000 0.191 44 N C 1.792 177.305 175.510 0.005 0.000 1.031 44 N CA 1.413 54.458 53.050 -0.009 0.000 0.852 44 N CB -0.086 38.397 38.487 -0.006 0.000 1.018 44 N HN 0.358 nan 8.380 nan 0.000 0.423 45 K N 0.537 120.927 120.400 -0.016 0.000 2.031 45 K HA 0.043 4.364 4.320 0.002 0.000 0.205 45 K C 2.162 178.778 176.600 0.026 0.000 1.049 45 K CA 0.558 56.855 56.287 0.016 0.000 0.939 45 K CB -0.208 32.259 32.500 -0.055 0.000 0.717 45 K HN 0.121 nan 8.250 nan 0.000 0.438 46 L N 1.446 122.593 121.223 -0.128 0.000 2.191 46 L HA -0.215 4.126 4.340 0.002 0.000 0.212 46 L C 2.530 179.449 176.870 0.082 0.000 1.103 46 L CA 1.008 55.801 54.840 -0.078 0.000 0.769 46 L CB -0.373 41.602 42.059 -0.142 0.000 0.908 46 L HN 0.273 nan 8.230 nan 0.000 0.438 47 Q N -0.264 119.562 119.800 0.043 0.000 2.170 47 Q HA -0.200 4.141 4.340 0.002 0.000 0.203 47 Q C 2.434 178.481 176.000 0.079 0.000 0.976 47 Q CA 1.561 57.393 55.803 0.048 0.000 0.858 47 Q CB -0.294 28.459 28.738 0.026 0.000 0.907 47 Q HN 0.568 nan 8.270 nan 0.000 0.433 48 A N 0.818 123.707 122.820 0.116 0.000 2.032 48 A HA 0.048 4.369 4.320 0.002 0.000 0.221 48 A C 1.207 178.852 177.584 0.102 0.000 1.165 48 A CA 1.505 53.611 52.037 0.114 0.000 0.645 48 A CB -0.808 18.287 19.000 0.159 0.000 0.807 48 A HN 0.500 nan 8.150 nan 0.000 0.453 49 G N -3.884 105.010 108.800 0.157 0.000 2.795 49 G HA2 0.377 4.338 3.960 0.002 0.000 0.664 49 G HA3 0.377 4.338 3.960 0.002 0.000 0.664 49 G C 1.047 175.973 174.900 0.043 0.000 1.381 49 G CA 0.449 45.620 45.100 0.117 0.000 0.853 49 G HN 2.173 nan 8.290 nan 0.000 0.545 50 G N -1.950 106.847 108.800 -0.004 0.000 2.175 50 G HA2 -0.116 3.845 3.960 0.002 0.000 0.244 50 G HA3 -0.116 3.845 3.960 0.002 0.000 0.244 50 G C 0.479 175.261 174.900 -0.197 0.000 0.982 50 G CA 1.085 46.111 45.100 -0.125 0.000 0.641 50 G HN 1.672 nan 8.290 nan 0.000 0.527 51 Y N 0.138 120.444 120.300 0.010 0.000 2.304 51 Y HA 0.472 5.024 4.550 0.002 0.000 0.327 51 Y C 1.681 177.568 175.900 -0.021 0.000 1.209 51 Y CA 0.842 58.945 58.100 0.005 0.000 1.299 51 Y CB 1.646 40.113 38.460 0.010 0.000 1.249 51 Y HN 0.073 nan 8.280 nan 0.000 0.519 52 G N 1.377 110.234 108.800 0.096 0.000 2.944 52 G HA2 0.144 4.105 3.960 0.002 0.000 0.220 52 G HA3 0.144 4.105 3.960 0.002 0.000 0.220 52 G C -0.895 174.005 174.900 0.000 0.000 1.100 52 G CA 0.253 45.363 45.100 0.016 0.000 0.780 52 G HN 0.413 nan 8.290 nan 0.000 0.539 53 F N 0.066 119.878 119.950 -0.230 0.000 2.672 53 F HA 0.554 5.081 4.527 0.001 0.000 0.311 53 F C -1.552 174.164 175.800 -0.140 0.000 1.113 53 F CA -1.084 56.738 58.000 -0.296 0.000 0.996 53 F CB 1.822 40.330 39.000 -0.819 0.000 1.286 53 F HN -0.123 nan 8.300 nan 0.000 0.441 54 V N 5.982 125.928 119.914 0.053 0.000 2.604 54 V HA 0.562 4.683 4.120 0.002 0.000 0.305 54 V C -0.444 175.799 176.094 0.249 0.000 1.043 54 V CA -0.684 61.694 62.300 0.130 0.000 0.888 54 V CB 1.955 33.765 31.823 -0.022 0.000 0.995 54 V HN 0.566 nan 8.190 nan 0.000 0.429 55 I N 4.259 124.995 120.570 0.277 0.000 2.389 55 I HA 0.587 4.758 4.170 0.002 0.000 0.288 55 I C -0.159 176.050 176.117 0.153 0.000 0.999 55 I CA -0.063 61.384 61.300 0.246 0.000 1.129 55 I CB 1.970 40.131 38.000 0.268 0.000 1.288 55 I HN 0.746 nan 8.210 nan 0.000 0.444 56 S N 2.444 118.216 115.700 0.122 0.000 2.541 56 S HA 0.483 4.954 4.470 0.002 0.000 0.280 56 S C -1.054 173.614 174.600 0.114 0.000 1.112 56 S CA -1.011 57.248 58.200 0.098 0.000 0.925 56 S CB 2.175 65.413 63.200 0.064 0.000 1.067 56 S HN 0.561 nan 8.310 nan 0.000 0.479 57 D N 1.044 121.513 120.400 0.116 0.000 2.339 57 D HA 0.149 4.790 4.640 0.002 0.000 0.245 57 D C 0.729 177.135 176.300 0.177 0.000 1.115 57 D CA -0.435 53.651 54.000 0.143 0.000 0.917 57 D CB 0.502 41.390 40.800 0.146 0.000 1.192 57 D HN 0.699 nan 8.370 nan 0.000 0.428 58 W N 3.014 124.303 121.300 -0.018 0.000 2.388 58 W HA -0.076 4.585 4.660 0.003 0.000 0.294 58 W C 0.127 176.658 176.519 0.019 0.000 1.212 58 W CA 0.402 57.743 57.345 -0.006 0.000 1.271 58 W CB 0.108 29.551 29.460 -0.029 0.000 1.126 58 W HN 0.350 nan 8.180 nan 0.000 0.535 59 N N 1.293 120.099 118.700 0.176 0.000 2.469 59 N HA 0.282 5.023 4.740 0.002 0.000 0.253 59 N C -1.308 174.230 175.510 0.048 0.000 0.970 59 N CA 0.185 53.274 53.050 0.065 0.000 0.940 59 N CB 0.339 38.930 38.487 0.174 0.000 1.128 59 N HN -0.109 nan 8.380 nan 0.000 0.503 60 M N 2.961 122.547 119.600 -0.024 0.000 2.470 60 M HA 0.457 4.938 4.480 0.002 0.000 0.285 60 M C -2.477 173.792 176.300 -0.052 0.000 1.213 60 M CA -1.739 53.546 55.300 -0.024 0.000 0.901 60 M CB 2.820 35.404 32.600 -0.027 0.000 1.718 60 M HN 0.312 nan 8.290 nan 0.000 0.469 61 P HA 0.296 nan 4.420 nan 0.000 0.274 61 P C -0.505 176.761 177.300 -0.057 0.000 1.246 61 P CA 0.151 63.218 63.100 -0.056 0.000 0.795 61 P CB 0.696 32.360 31.700 -0.060 0.000 1.006 62 N N -1.583 117.085 118.700 -0.053 0.000 2.356 62 N HA -0.238 4.503 4.740 0.002 0.000 0.217 62 N C 0.296 175.771 175.510 -0.058 0.000 0.296 62 N CA 1.841 54.861 53.050 -0.050 0.000 4.166 62 N CB -1.278 37.182 38.487 -0.045 0.000 0.821 62 N HN 0.585 nan 8.380 nan 0.000 0.229 63 M N 2.415 121.976 119.600 -0.065 0.000 2.124 63 M HA 0.213 4.694 4.480 0.002 0.000 0.280 63 M C -1.286 174.955 176.300 -0.098 0.000 0.954 63 M CA -0.624 54.629 55.300 -0.077 0.000 0.958 63 M CB 1.266 33.827 32.600 -0.065 0.000 1.611 63 M HN 0.256 nan 8.290 nan 0.000 0.449 64 D N 3.288 123.605 120.400 -0.139 0.000 2.414 64 D HA 0.323 4.964 4.640 0.002 0.000 0.259 64 D C 1.164 177.339 176.300 -0.207 0.000 1.269 64 D CA 0.008 53.892 54.000 -0.193 0.000 1.028 64 D CB 0.215 40.842 40.800 -0.288 0.000 1.093 64 D HN 0.632 nan 8.370 nan 0.000 0.545 65 G N -0.844 107.804 108.800 -0.254 0.000 2.418 65 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 65 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 65 G C 1.340 176.127 174.900 -0.189 0.000 1.158 65 G CA 0.982 45.991 45.100 -0.152 0.000 0.771 65 G HN 0.421 nan 8.290 nan 0.000 0.545 66 L N 0.524 121.495 121.223 -0.420 0.000 2.093 66 L HA 0.084 4.425 4.340 0.002 0.000 0.208 66 L C 2.569 179.347 176.870 -0.154 0.000 1.085 66 L CA 2.423 57.097 54.840 -0.277 0.000 0.755 66 L CB -0.494 41.276 42.059 -0.481 0.000 0.904 66 L HN 0.422 nan 8.230 nan 0.000 0.435 67 E N -0.899 119.192 120.200 -0.181 0.000 2.072 67 E HA -0.250 4.101 4.350 0.002 0.000 0.191 67 E C 2.178 178.729 176.600 -0.082 0.000 0.985 67 E CA 1.281 57.613 56.400 -0.113 0.000 0.801 67 E CB -0.207 29.426 29.700 -0.112 0.000 0.750 67 E HN 0.436 nan 8.360 nan 0.000 0.452 68 L N 0.915 122.088 121.223 -0.084 0.000 2.012 68 L HA -0.161 4.180 4.340 0.002 0.000 0.210 68 L C 2.278 179.120 176.870 -0.046 0.000 1.073 68 L CA 1.592 56.396 54.840 -0.061 0.000 0.748 68 L CB -0.779 41.246 42.059 -0.057 0.000 0.891 68 L HN 0.308 nan 8.230 nan 0.000 0.431 69 L N -0.252 120.949 121.223 -0.035 0.000 2.012 69 L HA -0.222 4.119 4.340 0.002 0.000 0.210 69 L C 2.457 179.316 176.870 -0.019 0.000 1.073 69 L CA 1.907 56.737 54.840 -0.016 0.000 0.748 69 L CB -0.767 41.305 42.059 0.022 0.000 0.891 69 L HN 0.275 nan 8.230 nan 0.000 0.431 70 K N -1.191 119.196 120.400 -0.022 0.000 2.097 70 K HA -0.132 4.189 4.320 0.002 0.000 0.206 70 K C 1.860 178.446 176.600 -0.024 0.000 1.049 70 K CA 1.868 58.144 56.287 -0.019 0.000 0.933 70 K CB -0.386 32.100 32.500 -0.023 0.000 0.717 70 K HN 0.443 nan 8.250 nan 0.000 0.442 71 T N 1.602 116.137 114.554 -0.031 0.000 2.777 71 T HA -0.064 4.287 4.350 0.002 0.000 0.266 71 T C 1.934 176.617 174.700 -0.029 0.000 1.040 71 T CA 0.988 63.070 62.100 -0.030 0.000 1.141 71 T CB -0.133 68.714 68.868 -0.035 0.000 0.868 71 T HN 0.124 nan 8.240 nan 0.000 0.444 72 I N 0.556 121.106 120.570 -0.033 0.000 2.252 72 I HA -0.135 4.036 4.170 0.002 0.000 0.245 72 I C 2.780 178.879 176.117 -0.029 0.000 1.102 72 I CA 1.016 62.295 61.300 -0.035 0.000 1.385 72 I CB -0.202 37.770 38.000 -0.046 0.000 1.064 72 I HN 0.030 nan 8.210 nan 0.000 0.414 73 R N 0.750 121.234 120.500 -0.026 0.000 2.148 73 R HA -0.012 4.329 4.340 0.002 0.000 0.227 73 R C 2.099 178.389 176.300 -0.017 0.000 1.103 73 R CA 1.318 57.405 56.100 -0.021 0.000 0.983 73 R CB -0.579 29.712 30.300 -0.016 0.000 0.874 73 R HN 0.352 nan 8.270 nan 0.000 0.451 74 A N 0.809 123.619 122.820 -0.016 0.000 2.169 74 A HA -0.042 4.279 4.320 0.002 0.000 0.212 74 A C 0.709 178.286 177.584 -0.013 0.000 1.153 74 A CA -0.046 51.983 52.037 -0.013 0.000 0.756 74 A CB -0.037 18.954 19.000 -0.014 0.000 0.813 74 A HN 0.098 nan 8.150 nan 0.000 0.471 75 D N -0.049 120.343 120.400 -0.014 0.000 2.312 75 D HA 0.287 4.928 4.640 0.002 0.000 0.252 75 D C 1.357 177.652 176.300 -0.009 0.000 1.150 75 D CA 0.566 54.559 54.000 -0.011 0.000 0.870 75 D CB 1.483 42.276 40.800 -0.012 0.000 1.153 75 D HN 0.063 nan 8.370 nan 0.000 0.457 76 G N 3.367 112.163 108.800 -0.006 0.000 2.446 76 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 76 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 76 G C 1.378 176.276 174.900 -0.003 0.000 1.168 76 G CA 1.083 46.181 45.100 -0.005 0.000 0.771 76 G HN 0.616 nan 8.290 nan 0.000 0.551 77 A N 0.334 123.154 122.820 -0.000 0.000 1.930 77 A HA 0.190 4.511 4.320 0.002 0.000 0.217 77 A C 2.274 179.859 177.584 0.003 0.000 1.175 77 A CA 1.534 53.573 52.037 0.004 0.000 0.627 77 A CB -0.191 18.814 19.000 0.009 0.000 0.815 77 A HN 0.401 nan 8.150 nan 0.000 0.443 78 M N 0.183 119.782 119.600 -0.001 0.000 2.356 78 M HA 0.036 4.517 4.480 0.002 0.000 0.262 78 M C 1.680 177.968 176.300 -0.020 0.000 1.097 78 M CA 0.641 55.937 55.300 -0.007 0.000 0.991 78 M CB 0.148 32.742 32.600 -0.010 0.000 1.450 78 M HN 0.501 nan 8.290 nan 0.000 0.495 79 S N 0.932 116.621 115.700 -0.018 0.000 2.462 79 S HA -0.122 4.349 4.470 0.002 0.000 0.243 79 S C 1.693 176.275 174.600 -0.031 0.000 1.003 79 S CA 1.240 59.427 58.200 -0.023 0.000 0.970 79 S CB -0.341 62.849 63.200 -0.017 0.000 0.762 79 S HN 0.528 nan 8.310 nan 0.000 0.510 80 A N 0.078 122.879 122.820 -0.031 0.000 2.348 80 A HA 0.531 4.851 4.320 0.002 0.000 0.224 80 A C 0.561 178.105 177.584 -0.067 0.000 1.227 80 A CA -0.483 51.530 52.037 -0.040 0.000 0.885 80 A CB -0.220 18.765 19.000 -0.025 0.000 0.933 80 A HN 0.446 nan 8.150 nan 0.000 0.506 81 L N 1.718 122.897 121.223 -0.074 0.000 2.540 81 L HA 0.208 4.549 4.340 0.002 0.000 0.276 81 L C -2.364 174.375 176.870 -0.218 0.000 1.212 81 L CA -1.454 53.313 54.840 -0.121 0.000 0.893 81 L CB 0.135 42.141 42.059 -0.090 0.000 1.138 81 L HN 0.023 nan 8.230 nan 0.000 0.491 82 P HA 0.134 nan 4.420 nan 0.000 0.271 82 P C -1.248 175.634 177.300 -0.697 0.000 1.216 82 P CA -0.042 62.696 63.100 -0.604 0.000 0.771 82 P CB 0.747 31.807 31.700 -1.066 0.000 0.864 83 V N 4.849 124.506 119.914 -0.429 0.000 2.483 83 V HA 0.307 4.428 4.120 0.002 0.000 0.297 83 V C -0.279 175.747 176.094 -0.113 0.000 1.027 83 V CA -0.664 61.497 62.300 -0.232 0.000 0.855 83 V CB 1.649 33.413 31.823 -0.098 0.000 0.995 83 V HN 0.347 nan 8.190 nan 0.000 0.424 84 L N 6.339 127.569 121.223 0.012 0.000 2.287 84 L HA 0.629 4.970 4.340 0.002 0.000 0.287 84 L C -0.204 176.719 176.870 0.088 0.000 1.022 84 L CA 0.021 54.919 54.840 0.097 0.000 0.814 84 L CB 1.332 43.525 42.059 0.224 0.000 1.217 84 L HN 0.553 nan 8.230 nan 0.000 0.420 85 M N 5.383 125.029 119.600 0.077 0.000 2.180 85 M HA 0.379 4.860 4.480 0.002 0.000 0.358 85 M C -0.783 175.457 176.300 -0.101 0.000 1.233 85 M CA -0.488 54.847 55.300 0.058 0.000 1.114 85 M CB 1.517 34.216 32.600 0.166 0.000 1.594 85 M HN 0.348 nan 8.290 nan 0.000 0.467 86 V N 2.291 122.174 119.914 -0.052 0.000 2.513 86 V HA 0.617 4.738 4.120 0.002 0.000 0.299 86 V C 0.088 176.109 176.094 -0.123 0.000 1.035 86 V CA -0.489 61.773 62.300 -0.062 0.000 0.889 86 V CB 1.817 33.715 31.823 0.125 0.000 0.988 86 V HN 0.943 nan 8.190 nan 0.000 0.440 87 T N 2.356 116.769 114.554 -0.235 0.000 2.900 87 T HA 0.628 4.979 4.350 0.002 0.000 0.303 87 T C 0.740 175.384 174.700 -0.094 0.000 1.142 87 T CA 0.372 62.348 62.100 -0.208 0.000 1.007 87 T CB 1.992 70.530 68.868 -0.550 0.000 1.156 87 T HN 0.774 nan 8.240 nan 0.000 0.490 88 A N 1.985 124.784 122.820 -0.035 0.000 2.072 88 A HA 0.348 4.669 4.320 0.002 0.000 0.216 88 A C 0.735 178.307 177.584 -0.021 0.000 1.156 88 A CA 0.688 52.713 52.037 -0.020 0.000 0.701 88 A CB -0.126 18.871 19.000 -0.005 0.000 0.816 88 A HN 0.741 nan 8.150 nan 0.000 0.458 89 E N -1.014 119.167 120.200 -0.033 0.000 2.347 89 E HA 0.525 4.876 4.350 0.002 0.000 0.285 89 E C -1.099 175.497 176.600 -0.007 0.000 0.925 89 E CA -0.581 55.812 56.400 -0.012 0.000 0.779 89 E CB 1.684 31.384 29.700 -0.001 0.000 1.233 89 E HN 0.256 nan 8.360 nan 0.000 0.414 90 A N 4.149 126.993 122.820 0.039 0.000 2.440 90 A HA 0.430 4.751 4.320 0.002 0.000 0.251 90 A C -0.574 177.010 177.584 -0.001 0.000 1.089 90 A CA 0.041 52.132 52.037 0.091 0.000 0.779 90 A CB 0.346 19.404 19.000 0.098 0.000 1.022 90 A HN 0.510 nan 8.150 nan 0.000 0.492 91 K N 2.057 122.427 120.400 -0.049 0.000 2.507 91 K HA 0.229 4.550 4.320 0.002 0.000 0.251 91 K C 0.460 176.986 176.600 -0.123 0.000 0.943 91 K CA -0.746 55.501 56.287 -0.067 0.000 0.794 91 K CB 2.448 34.920 32.500 -0.047 0.000 1.188 91 K HN 0.758 nan 8.250 nan 0.000 0.428 92 K N 1.919 122.260 120.400 -0.099 0.000 2.059 92 K HA -0.279 4.042 4.320 0.002 0.000 0.212 92 K C 0.748 177.277 176.600 -0.119 0.000 1.050 92 K CA 2.184 58.401 56.287 -0.117 0.000 0.927 92 K CB 0.215 32.672 32.500 -0.071 0.000 0.714 92 K HN 0.505 nan 8.250 nan 0.000 0.447 93 E N 0.544 120.702 120.200 -0.069 0.000 2.110 93 E HA -0.136 4.215 4.350 0.002 0.000 0.193 93 E C 1.800 178.376 176.600 -0.040 0.000 0.988 93 E CA 1.309 57.689 56.400 -0.033 0.000 0.804 93 E CB -0.192 29.519 29.700 0.018 0.000 0.745 93 E HN 0.374 nan 8.360 nan 0.000 0.458 94 N N 0.321 118.959 118.700 -0.104 0.000 2.120 94 N HA -0.090 4.651 4.740 0.002 0.000 0.188 94 N C 1.766 177.064 175.510 -0.353 0.000 1.024 94 N CA 0.906 53.812 53.050 -0.240 0.000 0.852 94 N CB -0.188 38.005 38.487 -0.491 0.000 1.003 94 N HN 0.189 nan 8.380 nan 0.000 0.424 95 I N 0.679 120.958 120.570 -0.485 0.000 2.179 95 I HA -0.222 3.949 4.170 0.002 0.000 0.242 95 I C 1.891 177.819 176.117 -0.314 0.000 1.088 95 I CA 0.952 61.838 61.300 -0.690 0.000 1.357 95 I CB -0.193 37.392 38.000 -0.692 0.000 1.051 95 I HN 0.063 nan 8.210 nan 0.000 0.409 96 I N 0.613 121.071 120.570 -0.187 0.000 2.202 96 I HA -0.253 3.918 4.170 0.002 0.000 0.242 96 I C 2.819 178.925 176.117 -0.017 0.000 1.091 96 I CA 1.250 62.497 61.300 -0.087 0.000 1.368 96 I CB -0.537 37.427 38.000 -0.060 0.000 1.058 96 I HN 0.165 nan 8.210 nan 0.000 0.410 97 A N 0.926 123.767 122.820 0.035 0.000 1.883 97 A HA -0.202 4.119 4.320 0.002 0.000 0.217 97 A C 2.551 180.238 177.584 0.171 0.000 1.186 97 A CA 2.064 54.179 52.037 0.129 0.000 0.624 97 A CB -0.901 18.250 19.000 0.252 0.000 0.822 97 A HN 0.437 nan 8.150 nan 0.000 0.444 98 A N -0.234 122.711 122.820 0.208 0.000 1.877 98 A HA 0.166 4.487 4.320 0.002 0.000 0.216 98 A C 2.532 180.183 177.584 0.111 0.000 1.186 98 A CA 2.166 54.357 52.037 0.256 0.000 0.620 98 A CB -1.084 18.111 19.000 0.325 0.000 0.822 98 A HN 1.088 nan 8.150 nan 0.000 0.443 99 A N -0.592 122.244 122.820 0.027 0.000 1.883 99 A HA -0.241 4.080 4.320 0.002 0.000 0.217 99 A C 2.120 179.711 177.584 0.011 0.000 1.186 99 A CA 1.735 53.771 52.037 -0.001 0.000 0.624 99 A CB -0.655 18.316 19.000 -0.049 0.000 0.822 99 A HN 0.656 nan 8.150 nan 0.000 0.444 100 Q N -0.889 118.920 119.800 0.015 0.000 2.224 100 Q HA -0.022 4.319 4.340 0.002 0.000 0.203 100 Q C 2.082 178.097 176.000 0.025 0.000 0.970 100 Q CA 1.112 56.925 55.803 0.016 0.000 0.865 100 Q CB -0.306 28.442 28.738 0.015 0.000 0.922 100 Q HN 0.678 nan 8.270 nan 0.000 0.445 101 A N -0.192 122.655 122.820 0.045 0.000 2.238 101 A HA 0.280 4.601 4.320 0.002 0.000 0.208 101 A C 1.433 179.034 177.584 0.028 0.000 1.177 101 A CA 0.904 52.965 52.037 0.040 0.000 0.804 101 A CB -0.034 19.002 19.000 0.060 0.000 0.823 101 A HN 0.460 nan 8.150 nan 0.000 0.482 102 G N -2.378 106.437 108.800 0.024 0.000 2.192 102 G HA2 0.185 4.146 3.960 0.002 0.000 0.193 102 G HA3 0.185 4.146 3.960 0.002 0.000 0.193 102 G C 0.389 175.292 174.900 0.004 0.000 0.999 102 G CA -0.015 45.089 45.100 0.007 0.000 0.659 102 G HN 1.466 nan 8.290 nan 0.000 0.503 103 A N 0.685 123.525 122.820 0.033 0.000 2.511 103 A HA 0.637 4.958 4.320 0.002 0.000 0.242 103 A C 1.571 179.158 177.584 0.004 0.000 1.069 103 A CA 1.288 53.349 52.037 0.040 0.000 0.763 103 A CB 0.376 19.444 19.000 0.112 0.000 1.001 103 A HN 0.975 nan 8.150 nan 0.000 0.498 104 S N 1.154 116.835 115.700 -0.031 0.000 2.436 104 S HA 0.324 4.795 4.470 0.002 0.000 0.228 104 S C 0.984 175.577 174.600 -0.011 0.000 1.014 104 S CA 0.844 59.014 58.200 -0.050 0.000 0.950 104 S CB -0.059 63.063 63.200 -0.131 0.000 0.784 104 S HN 1.504 nan 8.310 nan 0.000 0.504 105 G N -0.659 108.156 108.800 0.026 0.000 2.495 105 G HA2 0.517 4.478 3.960 0.002 0.000 0.294 105 G HA3 0.517 4.478 3.960 0.002 0.000 0.294 105 G C -2.341 172.647 174.900 0.146 0.000 1.397 105 G CA -0.699 44.434 45.100 0.054 0.000 0.790 105 G HN 0.066 nan 8.290 nan 0.000 0.486 106 Y N -0.897 119.372 120.300 -0.053 0.000 2.544 106 Y HA 0.722 5.272 4.550 -0.000 0.000 0.342 106 Y C -1.424 174.426 175.900 -0.084 0.000 1.062 106 Y CA -1.026 57.039 58.100 -0.058 0.000 1.023 106 Y CB 2.250 40.665 38.460 -0.075 0.000 1.308 106 Y HN 0.924 nan 8.280 nan 0.000 0.457 107 V N 5.825 125.690 119.914 -0.081 0.000 2.888 107 V HA 0.724 4.845 4.120 0.002 0.000 0.309 107 V C -1.828 174.209 176.094 -0.096 0.000 1.114 107 V CA -0.651 61.582 62.300 -0.111 0.000 0.940 107 V CB 2.186 33.811 31.823 -0.330 0.000 1.021 107 V HN 0.672 nan 8.190 nan 0.000 0.426 108 V N 6.826 126.753 119.914 0.022 0.000 2.427 108 V HA 0.479 4.600 4.120 0.002 0.000 0.286 108 V C 0.131 176.342 176.094 0.195 0.000 1.034 108 V CA -0.641 61.688 62.300 0.049 0.000 0.893 108 V CB 1.705 33.559 31.823 0.051 0.000 0.982 108 V HN 0.969 nan 8.190 nan 0.000 0.452 109 K N 5.951 126.446 120.400 0.158 0.000 2.098 109 K HA 0.660 4.981 4.320 0.002 0.000 0.261 109 K C -2.636 173.959 176.600 -0.008 0.000 0.987 109 K CA -1.561 54.787 56.287 0.102 0.000 0.916 109 K CB 1.050 33.551 32.500 0.002 0.000 1.039 109 K HN 0.396 nan 8.250 nan 0.000 0.455 110 P HA 0.193 nan 4.420 nan 0.000 0.277 110 P C -1.140 176.114 177.300 -0.076 0.000 1.240 110 P CA -0.340 62.648 63.100 -0.186 0.000 0.798 110 P CB 0.207 31.813 31.700 -0.157 0.000 0.979 111 F N -1.947 117.984 119.950 -0.032 0.000 2.613 111 F HA 0.725 5.252 4.527 0.000 0.000 0.314 111 F C -0.021 175.765 175.800 -0.023 0.000 1.075 111 F CA -1.101 56.885 58.000 -0.025 0.000 0.945 111 F CB 0.761 39.747 39.000 -0.024 0.000 1.310 111 F HN 0.374 nan 8.300 nan 0.000 0.467 112 T N -1.543 113.162 114.554 0.251 0.000 2.923 112 T HA 0.651 5.002 4.350 0.002 0.000 0.281 112 T C 1.004 175.825 174.700 0.200 0.000 0.995 112 T CA -0.214 61.974 62.100 0.146 0.000 0.985 112 T CB 1.404 70.321 68.868 0.081 0.000 1.114 112 T HN 1.080 nan 8.240 nan 0.000 0.548 113 A N 0.659 123.547 122.820 0.113 0.000 1.902 113 A HA 0.175 4.496 4.320 0.002 0.000 0.217 113 A C 2.623 180.252 177.584 0.076 0.000 1.181 113 A CA 1.959 54.055 52.037 0.099 0.000 0.623 113 A CB -1.606 17.429 19.000 0.059 0.000 0.818 113 A HN 1.266 nan 8.150 nan 0.000 0.443 114 A N -1.059 121.798 122.820 0.061 0.000 1.902 114 A HA -0.103 4.218 4.320 0.002 0.000 0.217 114 A C 2.306 179.907 177.584 0.029 0.000 1.181 114 A CA 2.346 54.408 52.037 0.041 0.000 0.623 114 A CB -1.225 17.796 19.000 0.035 0.000 0.818 114 A HN 0.438 nan 8.150 nan 0.000 0.443 115 T N -0.107 114.474 114.554 0.044 0.000 2.777 115 T HA -0.093 4.258 4.350 0.002 0.000 0.266 115 T C 1.825 176.474 174.700 -0.085 0.000 1.040 115 T CA 1.397 63.499 62.100 0.003 0.000 1.141 115 T CB -0.318 68.577 68.868 0.046 0.000 0.868 115 T HN 0.319 nan 8.240 nan 0.000 0.444 116 L N 1.511 122.690 121.223 -0.073 0.000 2.083 116 L HA 0.003 4.344 4.340 0.002 0.000 0.209 116 L C 2.415 179.212 176.870 -0.122 0.000 1.083 116 L CA 1.857 56.582 54.840 -0.192 0.000 0.752 116 L CB -0.593 41.426 42.059 -0.067 0.000 0.899 116 L HN 0.272 nan 8.230 nan 0.000 0.433 117 E N -0.677 119.505 120.200 -0.031 0.000 2.110 117 E HA -0.295 4.056 4.350 0.002 0.000 0.193 117 E C 2.091 178.680 176.600 -0.019 0.000 0.988 117 E CA 1.382 57.787 56.400 0.008 0.000 0.804 117 E CB -0.135 29.595 29.700 0.050 0.000 0.745 117 E HN 0.688 nan 8.360 nan 0.000 0.458 118 E N -0.064 120.118 120.200 -0.031 0.000 2.051 118 E HA -0.204 4.147 4.350 0.002 0.000 0.192 118 E C 1.918 178.475 176.600 -0.071 0.000 0.991 118 E CA 1.006 57.386 56.400 -0.033 0.000 0.799 118 E CB 0.191 29.873 29.700 -0.030 0.000 0.748 118 E HN 0.035 nan 8.360 nan 0.000 0.449 119 K N 0.514 120.846 120.400 -0.114 0.000 2.025 119 K HA -0.111 4.210 4.320 0.002 0.000 0.207 119 K C 2.278 178.767 176.600 -0.185 0.000 1.049 119 K CA 0.831 57.036 56.287 -0.136 0.000 0.933 119 K CB -0.600 31.792 32.500 -0.179 0.000 0.714 119 K HN 0.263 nan 8.250 nan 0.000 0.438 120 L N 1.261 122.322 121.223 -0.270 0.000 2.017 120 L HA -0.207 4.134 4.340 0.002 0.000 0.208 120 L C 2.051 178.524 176.870 -0.663 0.000 1.073 120 L CA 1.156 55.651 54.840 -0.575 0.000 0.745 120 L CB -0.603 41.125 42.059 -0.553 0.000 0.894 120 L HN 0.180 nan 8.230 nan 0.000 0.432 121 N N 0.408 118.977 118.700 -0.217 0.000 2.104 121 N HA -0.222 4.519 4.740 0.002 0.000 0.190 121 N C 1.755 177.270 175.510 0.008 0.000 1.024 121 N CA 1.286 54.346 53.050 0.017 0.000 0.853 121 N CB -0.204 38.332 38.487 0.081 0.000 1.008 121 N HN 0.306 nan 8.380 nan 0.000 0.424 122 K N 0.705 121.078 120.400 -0.044 0.000 2.097 122 K HA -0.001 4.320 4.320 0.002 0.000 0.206 122 K C 1.957 178.550 176.600 -0.013 0.000 1.049 122 K CA 0.836 57.115 56.287 -0.014 0.000 0.933 122 K CB -0.070 32.416 32.500 -0.024 0.000 0.717 122 K HN 0.095 nan 8.250 nan 0.000 0.442 123 I N 0.339 120.862 120.570 -0.077 0.000 2.286 123 I HA -0.224 3.947 4.170 0.002 0.000 0.245 123 I C 1.767 177.933 176.117 0.081 0.000 1.104 123 I CA 0.778 62.059 61.300 -0.032 0.000 1.397 123 I CB -0.234 37.742 38.000 -0.040 0.000 1.072 123 I HN 0.082 nan 8.210 nan 0.000 0.417 124 F N 1.204 121.229 119.950 0.125 0.000 2.095 124 F HA -0.256 4.273 4.527 0.003 0.000 0.298 124 F C 2.612 178.454 175.800 0.070 0.000 1.104 124 F CA 1.731 59.797 58.000 0.109 0.000 1.232 124 F CB -1.112 37.957 39.000 0.116 0.000 0.987 124 F HN 0.176 nan 8.300 nan 0.000 0.475 125 E N 0.532 120.876 120.200 0.240 0.000 2.072 125 E HA -0.241 4.110 4.350 0.002 0.000 0.191 125 E C 2.307 178.966 176.600 0.097 0.000 0.985 125 E CA 1.405 57.890 56.400 0.142 0.000 0.801 125 E CB -0.157 29.607 29.700 0.106 0.000 0.750 125 E HN 0.347 nan 8.360 nan 0.000 0.452 126 K N 0.225 120.672 120.400 0.079 0.000 2.097 126 K HA -0.096 4.225 4.320 0.002 0.000 0.206 126 K C 1.883 178.516 176.600 0.055 0.000 1.049 126 K CA 1.279 57.596 56.287 0.050 0.000 0.933 126 K CB -0.015 32.502 32.500 0.029 0.000 0.717 126 K HN 0.230 nan 8.250 nan 0.000 0.442 127 L N -0.356 120.917 121.223 0.083 0.000 2.591 127 L HA 0.192 4.533 4.340 0.002 0.000 0.228 127 L C 0.964 177.881 176.870 0.078 0.000 1.133 127 L CA 0.339 55.223 54.840 0.075 0.000 0.880 127 L CB 0.061 42.171 42.059 0.085 0.000 1.033 127 L HN 0.477 nan 8.230 nan 0.000 0.450 128 G N 0.651 109.505 108.800 0.089 0.000 2.198 128 G HA2 -0.292 3.669 3.960 0.002 0.000 0.257 128 G HA3 -0.292 3.669 3.960 0.002 0.000 0.257 128 G C 0.089 175.031 174.900 0.071 0.000 1.042 128 G CA 0.313 45.455 45.100 0.070 0.000 0.791 128 G HN 0.274 nan 8.290 nan 0.000 0.502 129 M N 0.000 119.664 119.600 0.107 0.000 2.572 129 M HA 0.000 4.481 4.480 0.002 0.000 0.227 129 M CA 0.000 55.329 55.300 0.049 0.000 0.988 129 M CB 0.000 32.652 32.600 0.087 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411