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 2zzd_1_A DATA FIRST_RESID 8 DATA SEQUENCE PVWDRTHHAK MATGIGDPQC FKGMAGKSKF NVGDRVRIKD LPDLFYTRTM DATA SEQUENCE TYTRGATGTI VRLVYESPAA EDEAFGNEEN VEWFYSIVFA QKDLWPEYSD DATA SEQUENCE TFANDTLETE IPERYLEKA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.122 177.300 -0.296 0.000 1.155 8 P CA 0.000 62.974 63.100 -0.211 0.000 0.800 8 P CB 0.000 31.618 31.700 -0.136 0.000 0.726 9 V N -1.285 118.408 119.914 -0.369 0.000 2.581 9 V HA 0.879 4.998 4.120 -0.002 0.000 0.303 9 V C -1.040 174.745 176.094 -0.514 0.000 1.041 9 V CA -0.746 61.364 62.300 -0.317 0.000 0.907 9 V CB 1.910 33.656 31.823 -0.129 0.000 0.994 9 V HN 0.404 nan 8.190 nan 0.000 0.442 10 W N 1.961 123.263 121.300 0.003 0.000 2.433 10 W HA 0.513 5.172 4.660 -0.002 0.000 0.315 10 W C 0.069 176.596 176.519 0.014 0.000 1.087 10 W CA -0.266 57.083 57.345 0.005 0.000 1.205 10 W CB 1.124 30.586 29.460 0.003 0.000 1.288 10 W HN 0.686 nan 8.180 nan 0.000 0.504 11 D N 3.261 123.787 120.400 0.210 0.000 2.352 11 D HA 0.095 4.734 4.640 -0.002 0.000 0.245 11 D C 0.725 177.140 176.300 0.192 0.000 1.224 11 D CA 0.075 54.169 54.000 0.156 0.000 0.879 11 D CB 0.726 41.596 40.800 0.116 0.000 1.057 11 D HN 0.451 nan 8.370 nan 0.000 0.491 12 R N 1.897 122.492 120.500 0.157 0.000 2.359 12 R HA 0.056 4.394 4.340 -0.002 0.000 0.231 12 R C 1.227 177.596 176.300 0.114 0.000 0.913 12 R CA 0.280 56.459 56.100 0.132 0.000 1.075 12 R CB 0.283 30.644 30.300 0.102 0.000 1.087 12 R HN 0.410 nan 8.270 nan 0.000 0.515 13 T N -3.979 110.648 114.554 0.122 0.000 2.985 13 T HA -0.016 4.333 4.350 -0.002 0.000 0.254 13 T C 1.516 176.276 174.700 0.099 0.000 1.021 13 T CA -0.022 62.132 62.100 0.090 0.000 0.957 13 T CB -0.052 68.852 68.868 0.060 0.000 1.047 13 T HN 0.207 nan 8.240 nan 0.000 0.511 14 H N 1.574 120.688 119.070 0.074 0.000 2.265 14 H HA -0.208 4.346 4.556 -0.002 0.000 0.293 14 H C 2.229 177.605 175.328 0.079 0.000 1.089 14 H CA 2.632 58.725 56.048 0.075 0.000 1.244 14 H CB -0.672 29.151 29.762 0.102 0.000 1.355 14 H HN 0.545 nan 8.280 nan 0.000 0.485 15 H N -0.271 118.763 119.070 -0.059 0.000 2.290 15 H HA -0.059 4.496 4.556 -0.002 0.000 0.298 15 H C 2.248 177.484 175.328 -0.155 0.000 1.087 15 H CA 2.148 58.125 56.048 -0.119 0.000 1.291 15 H CB -0.712 29.064 29.762 0.025 0.000 1.369 15 H HN 0.477 nan 8.280 nan 0.000 0.492 16 A N 0.758 123.525 122.820 -0.088 0.000 1.902 16 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 16 A C 2.282 179.755 177.584 -0.185 0.000 1.181 16 A CA 1.859 53.813 52.037 -0.139 0.000 0.623 16 A CB -0.419 18.559 19.000 -0.035 0.000 0.818 16 A HN 0.496 nan 8.150 nan 0.000 0.443 17 K N -1.123 119.180 120.400 -0.162 0.000 2.097 17 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 17 K C 2.145 178.614 176.600 -0.218 0.000 1.049 17 K CA 1.678 57.873 56.287 -0.154 0.000 0.933 17 K CB -0.242 32.193 32.500 -0.107 0.000 0.717 17 K HN 0.712 nan 8.250 nan 0.000 0.442 18 M N -0.422 118.977 119.600 -0.335 0.000 2.236 18 M HA -0.004 4.475 4.480 -0.002 0.000 0.266 18 M C 1.792 177.861 176.300 -0.386 0.000 1.070 18 M CA 1.577 56.655 55.300 -0.371 0.000 1.137 18 M CB 0.192 32.492 32.600 -0.499 0.000 1.378 18 M HN 0.046 nan 8.290 nan 0.000 0.426 19 A N -0.240 122.304 122.820 -0.460 0.000 2.169 19 A HA 0.214 4.533 4.320 -0.002 0.000 0.210 19 A C 0.842 178.259 177.584 -0.279 0.000 1.168 19 A CA 0.143 51.921 52.037 -0.431 0.000 0.813 19 A CB -0.516 18.117 19.000 -0.612 0.000 0.861 19 A HN 0.440 nan 8.150 nan 0.000 0.481 20 T N 0.730 115.149 114.554 -0.226 0.000 2.871 20 T HA 0.380 4.729 4.350 -0.002 0.000 0.296 20 T C 1.417 176.042 174.700 -0.125 0.000 0.998 20 T CA 1.275 63.285 62.100 -0.149 0.000 1.162 20 T CB 0.458 69.256 68.868 -0.115 0.000 0.947 20 T HN 1.342 nan 8.240 nan 0.000 0.536 21 G N 2.669 111.408 108.800 -0.102 0.000 2.184 21 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.264 21 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.264 21 G C 0.688 175.533 174.900 -0.091 0.000 0.975 21 G CA 0.554 45.605 45.100 -0.083 0.000 0.642 21 G HN 0.717 nan 8.290 nan 0.000 0.536 22 I N -0.514 119.984 120.570 -0.120 0.000 3.873 22 I HA 0.520 4.689 4.170 -0.002 0.000 0.284 22 I C 1.433 177.470 176.117 -0.134 0.000 1.186 22 I CA 0.699 61.922 61.300 -0.128 0.000 1.362 22 I CB 0.650 38.551 38.000 -0.165 0.000 1.432 22 I HN 1.062 nan 8.210 nan 0.000 0.454 23 G N 1.654 110.356 108.800 -0.164 0.000 2.612 23 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.686 23 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.686 23 G C -1.730 173.055 174.900 -0.192 0.000 1.274 23 G CA -0.599 44.412 45.100 -0.148 0.000 0.849 23 G HN 0.210 nan 8.290 nan 0.000 0.595 24 D N 0.124 120.441 120.400 -0.139 0.000 2.649 24 D HA 0.640 5.279 4.640 -0.002 0.000 0.249 24 D C -0.771 175.452 176.300 -0.128 0.000 1.112 24 D CA -1.650 52.287 54.000 -0.104 0.000 0.850 24 D CB 1.984 42.804 40.800 0.033 0.000 1.399 24 D HN 0.219 nan 8.370 nan 0.000 0.503 25 P HA 0.031 nan 4.420 nan 0.000 0.253 25 P C 0.625 177.889 177.300 -0.059 0.000 1.260 25 P CA 0.227 63.290 63.100 -0.062 0.000 0.800 25 P CB 0.674 32.184 31.700 -0.317 0.000 1.162 26 Q N 0.278 120.004 119.800 -0.122 0.000 2.197 26 Q HA -0.165 4.174 4.340 -0.002 0.000 0.207 26 Q C 2.308 178.204 176.000 -0.175 0.000 0.984 26 Q CA 2.142 57.880 55.803 -0.109 0.000 0.869 26 Q CB -1.413 27.263 28.738 -0.103 0.000 0.906 26 Q HN 0.547 nan 8.270 nan 0.000 0.426 27 C N -1.454 117.643 119.300 -0.339 0.000 2.449 27 C HA 0.026 4.485 4.460 -0.002 0.000 0.283 27 C C 1.518 176.185 174.990 -0.538 0.000 1.453 27 C CA -0.287 58.436 59.018 -0.492 0.000 1.779 27 C CB -1.353 25.970 27.740 -0.695 0.000 1.779 27 C HN 0.261 nan 8.230 nan 0.000 0.546 28 F N 0.912 120.811 119.950 -0.085 0.000 2.695 28 F HA 0.341 4.867 4.527 -0.002 0.000 0.303 28 F C 1.221 176.956 175.800 -0.108 0.000 1.091 28 F CA -0.602 57.352 58.000 -0.078 0.000 1.300 28 F CB -0.366 38.588 39.000 -0.075 0.000 1.071 28 F HN 0.079 nan 8.300 nan 0.000 0.578 29 K N 0.571 120.978 120.400 0.011 0.000 2.484 29 K HA 0.293 4.612 4.320 -0.002 0.000 0.280 29 K C 1.388 177.976 176.600 -0.020 0.000 1.013 29 K CA 1.214 57.482 56.287 -0.032 0.000 1.029 29 K CB 0.083 32.571 32.500 -0.020 0.000 0.902 29 K HN 0.406 nan 8.250 nan 0.000 0.481 30 G N 3.727 112.502 108.800 -0.042 0.000 2.234 30 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 30 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 30 G C 0.742 175.650 174.900 0.013 0.000 0.987 30 G CA 0.557 45.666 45.100 0.015 0.000 0.625 30 G HN 0.647 nan 8.290 nan 0.000 0.532 31 M N 0.404 120.000 119.600 -0.007 0.000 2.562 31 M HA 0.304 4.783 4.480 -0.002 0.000 0.257 31 M C 2.580 178.880 176.300 -0.001 0.000 1.099 31 M CA 1.368 56.682 55.300 0.025 0.000 1.099 31 M CB 0.115 32.766 32.600 0.085 0.000 1.427 31 M HN 0.467 nan 8.290 nan 0.000 0.489 32 A N 0.320 123.089 122.820 -0.085 0.000 2.195 32 A HA 0.469 4.788 4.320 -0.002 0.000 0.210 32 A C 1.392 179.049 177.584 0.121 0.000 1.165 32 A CA 0.745 52.748 52.037 -0.058 0.000 0.806 32 A CB -0.491 18.296 19.000 -0.356 0.000 0.847 32 A HN 0.535 nan 8.150 nan 0.000 0.482 33 G N -0.189 108.704 108.800 0.154 0.000 2.562 33 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.250 33 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.250 33 G C -0.073 175.042 174.900 0.359 0.000 1.269 33 G CA 0.126 45.350 45.100 0.206 0.000 0.919 33 G HN 0.775 nan 8.290 nan 0.000 0.574 34 K N 1.161 121.702 120.400 0.235 0.000 2.368 34 K HA 0.528 4.847 4.320 -0.002 0.000 0.282 34 K C 1.051 177.741 176.600 0.150 0.000 1.035 34 K CA 0.655 57.044 56.287 0.171 0.000 0.973 34 K CB 0.394 32.932 32.500 0.064 0.000 0.957 34 K HN 1.270 nan 8.250 nan 0.000 0.474 35 S N 3.194 118.835 115.700 -0.098 0.000 2.562 35 S HA 0.083 4.552 4.470 -0.002 0.000 0.281 35 S C 0.936 175.464 174.600 -0.119 0.000 1.333 35 S CA -0.342 57.683 58.200 -0.291 0.000 1.052 35 S CB 1.195 63.844 63.200 -0.919 0.000 0.884 35 S HN 0.764 nan 8.310 nan 0.000 0.506 36 K N 1.308 121.667 120.400 -0.068 0.000 2.296 36 K HA 0.132 4.450 4.320 -0.002 0.000 0.200 36 K C -0.699 175.474 176.600 -0.711 0.000 1.048 36 K CA 0.610 56.654 56.287 -0.404 0.000 0.966 36 K CB 0.025 32.203 32.500 -0.537 0.000 0.754 36 K HN 0.670 nan 8.250 nan 0.000 0.466 37 F N -0.357 119.584 119.950 -0.015 0.000 2.631 37 F HA 0.380 4.906 4.527 -0.002 0.000 0.328 37 F C -0.447 175.346 175.800 -0.012 0.000 1.067 37 F CA -1.101 56.840 58.000 -0.097 0.000 0.969 37 F CB 1.662 40.448 39.000 -0.356 0.000 1.332 37 F HN -0.162 nan 8.300 nan 0.000 0.490 38 N N -1.159 117.638 118.700 0.161 0.000 2.380 38 N HA 0.582 5.321 4.740 -0.002 0.000 0.290 38 N C -1.696 173.851 175.510 0.061 0.000 1.236 38 N CA -0.978 52.114 53.050 0.071 0.000 0.780 38 N CB 1.947 40.439 38.487 0.008 0.000 1.438 38 N HN 0.188 nan 8.380 nan 0.000 0.491 39 V N 1.083 121.015 119.914 0.031 0.000 2.617 39 V HA 0.213 4.332 4.120 -0.002 0.000 0.304 39 V C 1.422 177.513 176.094 -0.004 0.000 1.040 39 V CA 1.828 64.138 62.300 0.016 0.000 1.149 39 V CB 0.086 31.910 31.823 0.003 0.000 0.914 39 V HN 1.071 nan 8.190 nan 0.000 0.487 40 G N 3.809 112.596 108.800 -0.022 0.000 2.254 40 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.225 40 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.225 40 G C -0.028 174.845 174.900 -0.045 0.000 1.003 40 G CA 0.005 45.086 45.100 -0.032 0.000 0.622 40 G HN 0.666 nan 8.290 nan 0.000 0.507 41 D N 1.284 121.658 120.400 -0.043 0.000 2.399 41 D HA 0.436 5.075 4.640 -0.002 0.000 0.241 41 D C 0.834 177.059 176.300 -0.125 0.000 1.133 41 D CA 0.144 54.112 54.000 -0.053 0.000 0.890 41 D CB 0.489 41.288 40.800 -0.003 0.000 1.201 41 D HN 0.164 nan 8.370 nan 0.000 0.432 42 R N 1.158 121.589 120.500 -0.115 0.000 2.265 42 R HA 0.417 4.756 4.340 -0.002 0.000 0.319 42 R C -0.477 175.703 176.300 -0.200 0.000 1.006 42 R CA -0.664 55.347 56.100 -0.148 0.000 0.880 42 R CB 0.993 31.236 30.300 -0.096 0.000 1.077 42 R HN 0.282 nan 8.270 nan 0.000 0.454 43 V N 0.092 119.841 119.914 -0.276 0.000 2.876 43 V HA 0.639 4.757 4.120 -0.002 0.000 0.312 43 V C -0.156 175.810 176.094 -0.213 0.000 1.085 43 V CA -1.274 60.823 62.300 -0.340 0.000 0.945 43 V CB 2.512 33.965 31.823 -0.617 0.000 1.017 43 V HN 0.706 nan 8.190 nan 0.000 0.428 44 R N 2.856 123.262 120.500 -0.157 0.000 2.532 44 R HA 0.647 4.986 4.340 -0.002 0.000 0.295 44 R C -1.023 175.244 176.300 -0.055 0.000 0.968 44 R CA -0.917 55.144 56.100 -0.066 0.000 0.916 44 R CB 1.501 31.774 30.300 -0.046 0.000 1.124 44 R HN 0.764 nan 8.270 nan 0.000 0.463 45 I N 4.503 125.074 120.570 0.002 0.000 2.337 45 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 45 I C 0.382 176.514 176.117 0.024 0.000 1.046 45 I CA -0.192 61.118 61.300 0.018 0.000 1.324 45 I CB 0.825 38.831 38.000 0.009 0.000 1.409 45 I HN 0.518 nan 8.210 nan 0.000 0.494 46 K N 4.064 124.500 120.400 0.059 0.000 2.350 46 K HA 0.039 4.357 4.320 -0.002 0.000 0.279 46 K C -0.036 176.614 176.600 0.084 0.000 1.027 46 K CA -0.373 55.940 56.287 0.042 0.000 0.969 46 K CB 0.842 33.345 32.500 0.004 0.000 0.954 46 K HN 0.356 nan 8.250 nan 0.000 0.474 47 D N 4.244 124.663 120.400 0.033 0.000 2.619 47 D HA 0.097 4.736 4.640 -0.002 0.000 0.224 47 D C -0.230 176.086 176.300 0.028 0.000 1.133 47 D CA -0.157 53.863 54.000 0.034 0.000 1.017 47 D CB -0.325 40.474 40.800 -0.000 0.000 1.077 47 D HN 0.298 nan 8.370 nan 0.000 0.503 48 L N 1.984 123.240 121.223 0.055 0.000 2.452 48 L HA 0.278 4.616 4.340 -0.002 0.000 0.267 48 L C -1.512 175.366 176.870 0.014 0.000 1.188 48 L CA -1.721 53.107 54.840 -0.020 0.000 0.821 48 L CB -0.037 41.914 42.059 -0.179 0.000 1.102 48 L HN 0.140 nan 8.230 nan 0.000 0.470 49 P HA -0.037 nan 4.420 nan 0.000 0.265 49 P C -0.597 176.702 177.300 -0.002 0.000 1.187 49 P CA 0.107 63.190 63.100 -0.029 0.000 0.766 49 P CB 0.373 32.039 31.700 -0.058 0.000 0.820 50 D N 1.702 122.096 120.400 -0.009 0.000 2.501 50 D HA 0.069 4.707 4.640 -0.002 0.000 0.224 50 D C 0.183 176.480 176.300 -0.005 0.000 1.202 50 D CA -0.368 53.643 54.000 0.018 0.000 0.829 50 D CB -0.622 40.189 40.800 0.018 0.000 1.023 50 D HN 0.073 nan 8.370 nan 0.000 0.499 51 L N 0.802 121.960 121.223 -0.109 0.000 2.578 51 L HA 0.066 4.405 4.340 -0.002 0.000 0.279 51 L C 0.786 177.567 176.870 -0.149 0.000 1.227 51 L CA 1.039 55.701 54.840 -0.298 0.000 0.900 51 L CB -0.645 41.058 42.059 -0.594 0.000 1.144 51 L HN 0.305 nan 8.230 nan 0.000 0.496 52 F N 1.038 121.068 119.950 0.133 0.000 2.568 52 F HA -0.405 4.121 4.527 -0.002 0.000 0.650 52 F C 0.081 176.117 175.800 0.394 0.000 0.492 52 F CA 1.535 59.669 58.000 0.223 0.000 0.801 52 F CB -1.196 37.911 39.000 0.178 0.000 1.661 52 F HN 0.552 nan 8.300 nan 0.000 0.261 53 Y N -0.223 120.290 120.300 0.354 0.000 2.573 53 Y HA 0.531 5.079 4.550 -0.002 0.000 0.328 53 Y C -0.527 175.501 175.900 0.214 0.000 1.170 53 Y CA -0.373 57.901 58.100 0.291 0.000 1.078 53 Y CB 1.989 40.697 38.460 0.414 0.000 1.341 53 Y HN 0.041 nan 8.280 nan 0.000 0.459 54 T N 4.212 118.491 114.554 -0.460 0.000 2.893 54 T HA 0.459 4.808 4.350 -0.002 0.000 0.337 54 T C -0.946 173.427 174.700 -0.546 0.000 1.587 54 T CA -0.638 61.253 62.100 -0.349 0.000 1.066 54 T CB 1.150 69.956 68.868 -0.104 0.000 1.414 54 T HN 0.768 nan 8.240 nan 0.000 0.488 55 R N 1.415 121.691 120.500 -0.374 0.000 2.596 55 R HA 0.235 4.573 4.340 -0.002 0.000 0.369 55 R C -0.364 175.772 176.300 -0.273 0.000 1.042 55 R CA -0.224 55.708 56.100 -0.279 0.000 1.120 55 R CB 0.956 31.170 30.300 -0.142 0.000 1.353 55 R HN 0.470 nan 8.270 nan 0.000 0.564 56 T N 2.211 116.523 114.554 -0.403 0.000 2.929 56 T HA 0.279 4.627 4.350 -0.002 0.000 0.331 56 T C -0.005 174.441 174.700 -0.422 0.000 1.120 56 T CA -0.579 61.192 62.100 -0.547 0.000 0.973 56 T CB 0.535 68.721 68.868 -1.137 0.000 1.036 56 T HN -0.067 nan 8.240 nan 0.000 0.502 57 M N 1.997 121.349 119.600 -0.413 0.000 2.240 57 M HA 0.007 4.486 4.480 -0.002 0.000 0.346 57 M C 1.966 178.022 176.300 -0.406 0.000 1.236 57 M CA 0.618 55.665 55.300 -0.423 0.000 0.986 57 M CB -0.238 31.935 32.600 -0.712 0.000 1.786 57 M HN 0.409 nan 8.290 nan 0.000 0.457 58 T N 1.797 116.230 114.554 -0.200 0.000 2.759 58 T HA -0.200 4.149 4.350 -0.002 0.000 0.269 58 T C 1.355 175.985 174.700 -0.117 0.000 1.042 58 T CA 2.034 64.064 62.100 -0.116 0.000 1.140 58 T CB -0.576 68.285 68.868 -0.011 0.000 0.864 58 T HN 0.768 nan 8.240 nan 0.000 0.455 59 Y N 2.239 122.487 120.300 -0.087 0.000 2.569 59 Y HA -0.035 4.514 4.550 -0.002 0.000 0.293 59 Y C 2.263 177.937 175.900 -0.377 0.000 1.144 59 Y CA 1.026 59.028 58.100 -0.163 0.000 1.321 59 Y CB -1.420 37.049 38.460 0.015 0.000 0.982 59 Y HN 0.251 nan 8.280 nan 0.000 0.558 60 T N -2.701 111.504 114.554 -0.583 0.000 3.037 60 T HA 0.199 4.548 4.350 -0.002 0.000 0.251 60 T C 0.747 175.219 174.700 -0.380 0.000 1.079 60 T CA -0.491 61.226 62.100 -0.638 0.000 1.067 60 T CB -0.140 68.294 68.868 -0.722 0.000 0.948 60 T HN 0.021 nan 8.240 nan 0.000 0.496 61 R N 1.815 122.160 120.500 -0.258 0.000 2.502 61 R HA 0.365 4.704 4.340 -0.002 0.000 0.292 61 R C 1.672 177.903 176.300 -0.115 0.000 0.998 61 R CA 0.677 56.691 56.100 -0.142 0.000 1.056 61 R CB -0.973 29.271 30.300 -0.093 0.000 0.939 61 R HN 0.607 nan 8.270 nan 0.000 0.411 62 G N 0.542 109.299 108.800 -0.072 0.000 2.179 62 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 62 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 62 G C 0.292 175.158 174.900 -0.057 0.000 0.977 62 G CA 0.311 45.377 45.100 -0.055 0.000 0.641 62 G HN 0.913 nan 8.290 nan 0.000 0.533 63 A N -0.278 122.494 122.820 -0.080 0.000 2.302 63 A HA 0.798 5.117 4.320 -0.002 0.000 0.285 63 A C 0.426 178.083 177.584 0.121 0.000 1.105 63 A CA 0.785 52.797 52.037 -0.042 0.000 0.816 63 A CB 0.851 19.717 19.000 -0.225 0.000 1.067 63 A HN 0.662 nan 8.150 nan 0.000 0.489 64 T N 0.592 115.225 114.554 0.132 0.000 2.824 64 T HA 0.680 5.028 4.350 -0.002 0.000 0.280 64 T C 0.363 175.103 174.700 0.066 0.000 0.995 64 T CA 0.265 62.411 62.100 0.077 0.000 1.009 64 T CB 1.622 70.487 68.868 -0.005 0.000 0.955 64 T HN 1.156 nan 8.240 nan 0.000 0.452 65 G N 0.955 109.632 108.800 -0.205 0.000 2.866 65 G HA2 0.644 4.603 3.960 -0.002 0.000 0.289 65 G HA3 0.644 4.603 3.960 -0.002 0.000 0.289 65 G C -1.216 173.448 174.900 -0.394 0.000 1.396 65 G CA -0.640 44.146 45.100 -0.525 0.000 0.848 65 G HN 0.603 nan 8.290 nan 0.000 0.515 66 T N 0.943 115.270 114.554 -0.378 0.000 2.797 66 T HA 0.461 4.809 4.350 -0.002 0.000 0.279 66 T C 0.225 174.781 174.700 -0.239 0.000 0.991 66 T CA -0.115 61.837 62.100 -0.247 0.000 0.979 66 T CB 1.206 69.978 68.868 -0.160 0.000 0.943 66 T HN 0.344 nan 8.240 nan 0.000 0.444 67 I N 3.585 124.039 120.570 -0.192 0.000 2.533 67 I HA 0.081 4.250 4.170 -0.002 0.000 0.284 67 I C 1.381 177.465 176.117 -0.055 0.000 1.109 67 I CA -0.023 61.207 61.300 -0.117 0.000 1.412 67 I CB 1.020 38.972 38.000 -0.080 0.000 1.396 67 I HN 0.536 nan 8.210 nan 0.000 0.543 68 V N 2.933 122.830 119.914 -0.029 0.000 3.605 68 V HA 0.419 4.538 4.120 -0.002 0.000 0.284 68 V C 0.453 176.556 176.094 0.015 0.000 1.386 68 V CA -0.101 62.191 62.300 -0.012 0.000 1.053 68 V CB -0.093 31.718 31.823 -0.019 0.000 0.857 68 V HN 0.877 nan 8.190 nan 0.000 0.436 69 R N -0.117 120.406 120.500 0.039 0.000 2.725 69 R HA 0.484 4.823 4.340 -0.002 0.000 0.254 69 R C -2.421 173.902 176.300 0.040 0.000 1.076 69 R CA -0.742 55.381 56.100 0.038 0.000 0.940 69 R CB 1.650 31.973 30.300 0.037 0.000 1.260 69 R HN 0.203 nan 8.270 nan 0.000 0.466 70 L N 5.247 126.463 121.223 -0.011 0.000 2.270 70 L HA 0.215 4.554 4.340 -0.002 0.000 0.286 70 L C 1.364 178.253 176.870 0.031 0.000 1.059 70 L CA 0.041 54.818 54.840 -0.105 0.000 0.839 70 L CB 1.561 43.440 42.059 -0.301 0.000 1.221 70 L HN 0.668 nan 8.230 nan 0.000 0.431 71 V N 2.515 122.399 119.914 -0.051 0.000 2.379 71 V HA 0.078 4.196 4.120 -0.002 0.000 0.245 71 V C 0.230 176.349 176.094 0.041 0.000 1.044 71 V CA 1.066 63.331 62.300 -0.058 0.000 1.036 71 V CB -1.008 30.690 31.823 -0.210 0.000 0.664 71 V HN 0.711 nan 8.190 nan 0.000 0.453 72 Y N -2.192 118.209 120.300 0.168 0.000 2.960 72 Y HA 0.719 5.268 4.550 -0.002 0.000 0.361 72 Y C -1.052 174.730 175.900 -0.198 0.000 1.318 72 Y CA -2.101 55.994 58.100 -0.008 0.000 1.103 72 Y CB 0.280 38.696 38.460 -0.073 0.000 1.650 72 Y HN 0.082 nan 8.280 nan 0.000 0.436 73 E N 0.782 120.930 120.200 -0.086 0.000 2.212 73 E HA 0.701 5.050 4.350 -0.002 0.000 0.268 73 E C -1.250 175.345 176.600 -0.007 0.000 0.902 73 E CA -0.994 55.243 56.400 -0.271 0.000 0.779 73 E CB 2.181 31.523 29.700 -0.596 0.000 1.172 73 E HN 0.716 nan 8.360 nan 0.000 0.409 74 S N 2.304 117.976 115.700 -0.047 0.000 2.578 74 S HA 0.418 4.887 4.470 -0.002 0.000 0.272 74 S C -2.940 171.557 174.600 -0.171 0.000 1.145 74 S CA -1.299 56.709 58.200 -0.319 0.000 0.835 74 S CB 1.258 64.185 63.200 -0.455 0.000 1.104 74 S HN 0.126 nan 8.310 nan 0.000 0.458 75 P HA 0.364 nan 4.420 nan 0.000 0.272 75 P C -0.989 176.404 177.300 0.155 0.000 1.223 75 P CA -0.128 62.885 63.100 -0.145 0.000 0.784 75 P CB 0.395 31.950 31.700 -0.242 0.000 0.923 76 A N 2.368 125.324 122.820 0.227 0.000 2.445 76 A HA 0.399 4.717 4.320 -0.002 0.000 0.242 76 A C 1.620 179.385 177.584 0.302 0.000 1.075 76 A CA 0.407 52.637 52.037 0.322 0.000 0.777 76 A CB -0.398 18.715 19.000 0.187 0.000 1.013 76 A HN 0.589 nan 8.150 nan 0.000 0.493 77 A N 1.185 124.221 122.820 0.360 0.000 1.972 77 A HA -0.107 4.211 4.320 -0.002 0.000 0.219 77 A C 1.653 179.494 177.584 0.429 0.000 1.169 77 A CA 2.061 54.307 52.037 0.348 0.000 0.635 77 A CB -0.557 18.650 19.000 0.346 0.000 0.810 77 A HN 0.877 nan 8.150 nan 0.000 0.446 78 E N 0.311 120.745 120.200 0.391 0.000 2.209 78 E HA -0.147 4.202 4.350 -0.002 0.000 0.196 78 E C 1.213 178.074 176.600 0.436 0.000 0.993 78 E CA 1.456 58.136 56.400 0.467 0.000 0.819 78 E CB -0.071 29.814 29.700 0.309 0.000 0.745 78 E HN 0.622 nan 8.360 nan 0.000 0.477 79 D N -0.630 119.952 120.400 0.303 0.000 2.369 79 D HA -0.042 4.597 4.640 -0.002 0.000 0.231 79 D C 1.684 178.114 176.300 0.217 0.000 0.967 79 D CA 0.370 54.517 54.000 0.245 0.000 0.905 79 D CB -0.152 40.739 40.800 0.153 0.000 1.044 79 D HN 0.154 nan 8.370 nan 0.000 0.487 80 E N 0.938 121.236 120.200 0.164 0.000 2.118 80 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 80 E C 1.760 178.378 176.600 0.029 0.000 0.992 80 E CA 0.957 57.411 56.400 0.090 0.000 0.804 80 E CB 0.067 29.807 29.700 0.067 0.000 0.741 80 E HN 0.119 nan 8.360 nan 0.000 0.458 81 A N -0.549 122.274 122.820 0.006 0.000 2.216 81 A HA -0.074 4.245 4.320 -0.002 0.000 0.214 81 A C 1.023 178.266 177.584 -0.568 0.000 1.160 81 A CA 0.653 52.497 52.037 -0.322 0.000 0.725 81 A CB -0.199 18.434 19.000 -0.612 0.000 0.784 81 A HN 0.290 nan 8.150 nan 0.000 0.472 82 F N -1.331 118.601 119.950 -0.030 0.000 2.735 82 F HA 0.395 4.921 4.527 -0.002 0.000 0.308 82 F C 1.537 177.350 175.800 0.022 0.000 1.112 82 F CA 0.243 58.233 58.000 -0.016 0.000 1.235 82 F CB 0.526 39.536 39.000 0.016 0.000 1.027 82 F HN 0.268 nan 8.300 nan 0.000 0.528 83 G N 1.016 109.880 108.800 0.108 0.000 2.143 83 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.248 83 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.248 83 G C -0.243 174.734 174.900 0.128 0.000 0.991 83 G CA -0.153 45.017 45.100 0.116 0.000 0.689 83 G HN 0.480 nan 8.290 nan 0.000 0.522 84 N N 0.423 119.205 118.700 0.137 0.000 2.546 84 N HA 0.490 5.228 4.740 -0.002 0.000 0.238 84 N C 0.395 175.961 175.510 0.093 0.000 0.984 84 N CA -0.484 52.633 53.050 0.112 0.000 0.935 84 N CB 1.028 39.589 38.487 0.123 0.000 1.122 84 N HN 0.382 nan 8.380 nan 0.000 0.510 85 E N 1.088 121.339 120.200 0.086 0.000 2.603 85 E HA 0.004 4.353 4.350 -0.002 0.000 0.211 85 E C 0.265 176.918 176.600 0.088 0.000 0.995 85 E CA 0.098 56.550 56.400 0.086 0.000 0.990 85 E CB 0.481 30.291 29.700 0.183 0.000 1.036 85 E HN 0.480 nan 8.360 nan 0.000 0.475 86 E N 0.926 121.169 120.200 0.071 0.000 2.153 86 E HA -0.064 4.284 4.350 -0.002 0.000 0.194 86 E C 0.258 176.893 176.600 0.059 0.000 0.988 86 E CA 0.801 57.241 56.400 0.067 0.000 0.811 86 E CB 0.085 29.814 29.700 0.049 0.000 0.746 86 E HN 0.091 nan 8.360 nan 0.000 0.466 87 N N 0.118 118.844 118.700 0.044 0.000 2.399 87 N HA 0.288 5.027 4.740 -0.002 0.000 0.295 87 N C -1.141 174.375 175.510 0.010 0.000 1.048 87 N CA -0.356 52.716 53.050 0.036 0.000 0.886 87 N CB 2.273 40.784 38.487 0.040 0.000 1.185 87 N HN -0.195 nan 8.380 nan 0.000 0.487 88 V N 1.518 121.438 119.914 0.009 0.000 2.604 88 V HA 0.454 4.572 4.120 -0.002 0.000 0.305 88 V C -0.023 176.078 176.094 0.012 0.000 1.043 88 V CA -0.706 61.578 62.300 -0.028 0.000 0.888 88 V CB 2.037 33.836 31.823 -0.040 0.000 0.995 88 V HN 0.760 nan 8.190 nan 0.000 0.429 89 E N 2.278 122.514 120.200 0.060 0.000 2.433 89 E HA 0.458 4.807 4.350 -0.002 0.000 0.273 89 E C -1.628 175.048 176.600 0.126 0.000 0.950 89 E CA -1.094 55.366 56.400 0.100 0.000 0.796 89 E CB 1.547 31.332 29.700 0.142 0.000 1.330 89 E HN 0.455 nan 8.360 nan 0.000 0.455 90 W N 0.670 122.060 121.300 0.150 0.000 2.218 90 W HA 0.331 4.990 4.660 -0.002 0.000 0.326 90 W C -0.566 175.940 176.519 -0.022 0.000 1.276 90 W CA -0.113 57.244 57.345 0.019 0.000 1.210 90 W CB 0.551 29.906 29.460 -0.174 0.000 1.143 90 W HN 0.327 nan 8.180 nan 0.000 0.563 91 F N 2.531 122.395 119.950 -0.143 0.000 2.480 91 F HA 0.421 4.947 4.527 -0.002 0.000 0.329 91 F C -0.555 175.018 175.800 -0.378 0.000 1.091 91 F CA -1.355 56.519 58.000 -0.210 0.000 0.972 91 F CB 0.842 39.549 39.000 -0.488 0.000 1.150 91 F HN 0.122 nan 8.300 nan 0.000 0.467 92 Y N 0.343 120.685 120.300 0.070 0.000 2.446 92 Y HA 0.432 4.980 4.550 -0.002 0.000 0.345 92 Y C 0.022 175.915 175.900 -0.013 0.000 0.984 92 Y CA -1.016 57.094 58.100 0.018 0.000 1.058 92 Y CB 2.176 40.623 38.460 -0.023 0.000 1.220 92 Y HN 0.403 nan 8.280 nan 0.000 0.455 93 S N 3.548 119.323 115.700 0.125 0.000 2.457 93 S HA 0.652 5.120 4.470 -0.002 0.000 0.289 93 S C -0.785 173.819 174.600 0.006 0.000 1.163 93 S CA -0.385 57.856 58.200 0.068 0.000 1.078 93 S CB -0.189 63.045 63.200 0.057 0.000 0.987 93 S HN 0.511 nan 8.310 nan 0.000 0.482 94 I N 4.467 125.000 120.570 -0.060 0.000 2.474 94 I HA 0.446 4.615 4.170 -0.002 0.000 0.294 94 I C -0.757 175.163 176.117 -0.329 0.000 1.005 94 I CA -0.965 60.178 61.300 -0.263 0.000 1.113 94 I CB 2.179 39.921 38.000 -0.429 0.000 1.289 94 I HN 0.249 nan 8.210 nan 0.000 0.436 95 V N 6.218 125.906 119.914 -0.377 0.000 2.398 95 V HA 0.429 4.548 4.120 -0.002 0.000 0.286 95 V C -0.587 175.273 176.094 -0.390 0.000 1.026 95 V CA -0.423 61.729 62.300 -0.246 0.000 0.868 95 V CB 1.247 33.003 31.823 -0.112 0.000 0.982 95 V HN 0.367 nan 8.190 nan 0.000 0.443 96 F N 2.422 122.346 119.950 -0.044 0.000 2.492 96 F HA 0.755 5.280 4.527 -0.003 0.000 0.327 96 F C 0.621 176.370 175.800 -0.085 0.000 1.079 96 F CA -0.741 57.213 58.000 -0.076 0.000 0.967 96 F CB 1.601 40.545 39.000 -0.093 0.000 1.169 96 F HN 0.523 nan 8.300 nan 0.000 0.472 97 A N 2.383 125.258 122.820 0.092 0.000 2.366 97 A HA 0.245 4.564 4.320 -0.002 0.000 0.272 97 A C 1.078 178.613 177.584 -0.081 0.000 1.135 97 A CA -0.496 51.542 52.037 0.002 0.000 0.804 97 A CB 0.594 19.592 19.000 -0.003 0.000 1.064 97 A HN 0.841 nan 8.150 nan 0.000 0.499 98 Q N 1.873 121.555 119.800 -0.197 0.000 2.135 98 Q HA -0.229 4.109 4.340 -0.002 0.000 0.204 98 Q C 1.857 177.654 176.000 -0.337 0.000 0.981 98 Q CA 2.203 57.760 55.803 -0.410 0.000 0.856 98 Q CB -0.242 27.875 28.738 -1.036 0.000 0.902 98 Q HN 0.995 nan 8.270 nan 0.000 0.425 99 K N 0.079 120.377 120.400 -0.170 0.000 2.280 99 K HA -0.128 4.190 4.320 -0.002 0.000 0.202 99 K C 0.758 177.337 176.600 -0.036 0.000 1.047 99 K CA 1.410 57.710 56.287 0.021 0.000 0.942 99 K CB 0.050 32.602 32.500 0.088 0.000 0.739 99 K HN -0.014 nan 8.250 nan 0.000 0.457 100 D N 0.805 121.144 120.400 -0.102 0.000 2.347 100 D HA 0.059 4.698 4.640 -0.002 0.000 0.213 100 D C 1.766 177.916 176.300 -0.250 0.000 0.985 100 D CA 0.557 54.489 54.000 -0.112 0.000 0.879 100 D CB 0.262 41.033 40.800 -0.048 0.000 0.919 100 D HN 0.267 nan 8.370 nan 0.000 0.526 101 L N -1.688 119.253 121.223 -0.469 0.000 2.362 101 L HA 0.166 4.505 4.340 -0.002 0.000 0.204 101 L C 0.136 176.503 176.870 -0.839 0.000 1.060 101 L CA 0.197 54.488 54.840 -0.914 0.000 0.827 101 L CB 0.177 41.284 42.059 -1.587 0.000 1.027 101 L HN -0.062 nan 8.230 nan 0.000 0.474 102 W N 0.005 121.296 121.300 -0.016 0.000 2.318 102 W HA 0.376 5.034 4.660 -0.003 0.000 0.315 102 W C -1.922 174.649 176.519 0.087 0.000 1.033 102 W CA -1.781 55.591 57.345 0.045 0.000 1.275 102 W CB 0.225 29.747 29.460 0.103 0.000 1.250 102 W HN -0.253 nan 8.180 nan 0.000 0.421 103 P HA -0.308 nan 4.420 nan 0.000 0.217 103 P C 1.587 178.993 177.300 0.177 0.000 1.151 103 P CA 1.914 65.109 63.100 0.158 0.000 0.849 103 P CB 0.303 32.072 31.700 0.115 0.000 0.787 104 E N -1.287 119.037 120.200 0.207 0.000 2.481 104 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 104 E C 0.145 176.851 176.600 0.176 0.000 1.047 104 E CA -0.154 56.337 56.400 0.153 0.000 0.867 104 E CB -0.993 28.766 29.700 0.099 0.000 0.858 104 E HN 0.256 nan 8.360 nan 0.000 0.513 105 Y N 2.501 122.899 120.300 0.164 0.000 2.810 105 Y HA -0.079 4.469 4.550 -0.003 0.000 0.332 105 Y C 0.740 176.727 175.900 0.145 0.000 1.243 105 Y CA 0.550 58.757 58.100 0.178 0.000 1.537 105 Y CB 0.574 39.173 38.460 0.231 0.000 1.265 105 Y HN -0.077 nan 8.280 nan 0.000 0.572 106 S N 3.415 119.079 115.700 -0.061 0.000 2.549 106 S HA 0.021 4.490 4.470 -0.002 0.000 0.279 106 S C 0.828 175.466 174.600 0.063 0.000 1.321 106 S CA -0.807 57.391 58.200 -0.003 0.000 1.054 106 S CB 0.424 63.580 63.200 -0.074 0.000 0.899 106 S HN 0.737 nan 8.310 nan 0.000 0.497 107 D N 3.408 123.816 120.400 0.013 0.000 2.263 107 D HA -0.051 4.588 4.640 -0.002 0.000 0.208 107 D C 1.702 177.959 176.300 -0.071 0.000 0.971 107 D CA 1.095 55.105 54.000 0.016 0.000 0.867 107 D CB -0.289 40.509 40.800 -0.004 0.000 0.929 107 D HN 0.614 nan 8.370 nan 0.000 0.492 108 T N 0.095 114.498 114.554 -0.252 0.000 2.833 108 T HA -0.123 4.225 4.350 -0.002 0.000 0.269 108 T C 0.673 175.075 174.700 -0.496 0.000 1.054 108 T CA 0.676 62.487 62.100 -0.480 0.000 1.135 108 T CB -0.130 68.240 68.868 -0.830 0.000 0.869 108 T HN 0.092 nan 8.240 nan 0.000 0.466 109 F N 0.796 120.784 119.950 0.063 0.000 2.883 109 F HA 0.596 5.124 4.527 0.002 0.000 0.312 109 F C 1.326 177.255 175.800 0.215 0.000 1.246 109 F CA -1.562 56.517 58.000 0.131 0.000 1.238 109 F CB -0.618 38.462 39.000 0.134 0.000 1.195 109 F HN 0.023 nan 8.300 nan 0.000 0.526 110 A N 0.043 122.995 122.820 0.220 0.000 2.125 110 A HA -0.175 4.143 4.320 -0.002 0.000 0.219 110 A C 1.717 179.393 177.584 0.152 0.000 1.156 110 A CA 1.495 53.637 52.037 0.174 0.000 0.671 110 A CB -0.634 18.420 19.000 0.091 0.000 0.794 110 A HN 0.608 nan 8.150 nan 0.000 0.459 111 N N -0.183 118.617 118.700 0.166 0.000 2.236 111 N HA 0.046 4.785 4.740 -0.002 0.000 0.196 111 N C -0.810 174.768 175.510 0.113 0.000 1.114 111 N CA -0.263 52.857 53.050 0.117 0.000 0.859 111 N CB 0.252 38.799 38.487 0.099 0.000 0.982 111 N HN 0.290 nan 8.380 nan 0.000 0.493 112 D N 1.322 121.820 120.400 0.163 0.000 2.443 112 D HA 0.053 4.692 4.640 -0.002 0.000 0.239 112 D C 0.718 177.025 176.300 0.013 0.000 1.136 112 D CA 0.747 54.815 54.000 0.113 0.000 0.879 112 D CB 0.931 41.858 40.800 0.212 0.000 1.195 112 D HN 0.176 nan 8.370 nan 0.000 0.443 113 T N -1.430 113.139 114.554 0.024 0.000 2.812 113 T HA 0.709 5.058 4.350 -0.002 0.000 0.294 113 T C -0.801 173.940 174.700 0.068 0.000 1.159 113 T CA -1.053 61.065 62.100 0.030 0.000 1.008 113 T CB 1.184 70.076 68.868 0.041 0.000 1.289 113 T HN 0.281 nan 8.240 nan 0.000 0.514 114 L N 0.244 121.543 121.223 0.126 0.000 2.438 114 L HA 0.713 5.051 4.340 -0.002 0.000 0.270 114 L C -1.019 175.995 176.870 0.239 0.000 0.972 114 L CA -0.487 54.464 54.840 0.185 0.000 0.831 114 L CB 1.919 44.111 42.059 0.221 0.000 1.273 114 L HN 0.987 nan 8.230 nan 0.000 0.405 115 E N 3.140 123.451 120.200 0.185 0.000 2.199 115 E HA 0.626 4.974 4.350 -0.002 0.000 0.269 115 E C -1.469 175.240 176.600 0.182 0.000 0.899 115 E CA -0.328 56.164 56.400 0.154 0.000 0.772 115 E CB 2.089 31.841 29.700 0.087 0.000 1.155 115 E HN 0.627 nan 8.360 nan 0.000 0.408 116 T N 2.368 117.034 114.554 0.187 0.000 2.769 116 T HA 0.261 4.610 4.350 -0.002 0.000 0.306 116 T C -1.634 173.149 174.700 0.138 0.000 1.400 116 T CA -0.648 61.555 62.100 0.172 0.000 1.007 116 T CB 1.421 70.404 68.868 0.193 0.000 1.392 116 T HN 0.498 nan 8.240 nan 0.000 0.500 117 E N 1.342 121.622 120.200 0.134 0.000 2.191 117 E HA 0.668 5.017 4.350 -0.002 0.000 0.278 117 E C -0.799 175.856 176.600 0.092 0.000 0.972 117 E CA -0.623 55.863 56.400 0.144 0.000 0.804 117 E CB 1.776 31.613 29.700 0.228 0.000 1.110 117 E HN 0.410 nan 8.360 nan 0.000 0.394 118 I N 3.772 124.372 120.570 0.051 0.000 2.569 118 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 118 I C -2.412 173.625 176.117 -0.133 0.000 1.088 118 I CA -2.446 58.809 61.300 -0.075 0.000 1.047 118 I CB 2.457 40.414 38.000 -0.071 0.000 1.237 118 I HN 0.297 nan 8.210 nan 0.000 0.421 119 P HA 0.086 nan 4.420 nan 0.000 0.274 119 P C 0.367 177.683 177.300 0.027 0.000 1.231 119 P CA -0.075 62.708 63.100 -0.529 0.000 0.790 119 P CB 1.234 32.460 31.700 -0.790 0.000 0.951 120 E N 2.298 122.621 120.200 0.204 0.000 2.147 120 E HA -0.277 4.071 4.350 -0.002 0.000 0.199 120 E C 1.957 178.662 176.600 0.176 0.000 1.005 120 E CA 1.612 58.211 56.400 0.332 0.000 0.810 120 E CB -0.075 29.922 29.700 0.495 0.000 0.736 120 E HN 0.423 nan 8.360 nan 0.000 0.460 121 R N -0.772 119.773 120.500 0.074 0.000 2.170 121 R HA -0.191 4.148 4.340 -0.002 0.000 0.242 121 R C 1.351 177.551 176.300 -0.166 0.000 1.145 121 R CA 1.799 57.859 56.100 -0.065 0.000 0.984 121 R CB -0.632 29.559 30.300 -0.182 0.000 0.869 121 R HN 0.285 nan 8.270 nan 0.000 0.455 122 Y N 1.085 121.360 120.300 -0.040 0.000 2.466 122 Y HA 0.303 4.852 4.550 -0.002 0.000 0.272 122 Y C 0.511 176.355 175.900 -0.095 0.000 1.169 122 Y CA -0.218 57.843 58.100 -0.066 0.000 1.285 122 Y CB 0.463 38.870 38.460 -0.087 0.000 1.078 122 Y HN -0.069 nan 8.280 nan 0.000 0.523 123 L N 1.676 122.901 121.223 0.003 0.000 2.309 123 L HA 0.421 4.760 4.340 -0.002 0.000 0.282 123 L C -0.388 176.423 176.870 -0.099 0.000 1.036 123 L CA -0.746 53.975 54.840 -0.198 0.000 0.806 123 L CB 1.553 43.250 42.059 -0.604 0.000 1.220 123 L HN 0.132 nan 8.230 nan 0.000 0.429 124 E N 1.801 121.910 120.200 -0.152 0.000 2.314 124 E HA 0.385 4.734 4.350 -0.002 0.000 0.272 124 E C -1.375 175.186 176.600 -0.065 0.000 0.884 124 E CA -1.236 55.178 56.400 0.023 0.000 0.753 124 E CB 1.944 31.655 29.700 0.019 0.000 1.213 124 E HN 0.533 nan 8.360 nan 0.000 0.432 125 K N 1.687 122.161 120.400 0.123 0.000 2.448 125 K HA 0.378 4.697 4.320 -0.002 0.000 0.278 125 K C 0.058 176.651 176.600 -0.012 0.000 1.009 125 K CA -0.202 56.124 56.287 0.066 0.000 0.995 125 K CB 0.788 33.395 32.500 0.178 0.000 0.917 125 K HN 0.554 nan 8.250 nan 0.000 0.481 126 A N 0.000 122.787 122.820 -0.054 0.000 2.254 126 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 126 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 126 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486