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 1t5e_1_G DATA FIRST_RESID 29 DATA SEQUENCE TELPGRTNAF RIAEVRPQVN GIILKRLFKE GSDVKAGQQL YQIDPATYEA DATA SEQUENCE DYQSAQANLA STQEQAQRYK LLVADQAVSK QQYADANAAY LQSKAAVEQA DATA SEQUENCE RINLRYTKVL SPISGRIGRS AVTEGALVTN GQANAMATVQ QLDPIYVDVT DATA SEQUENCE QPSTALLRLR RELASGQLER AGDNAAKVSL KLEDGSQYPL EGRLEFSEVS DATA SEQUENCE VDEGTGSVTI RAVFPNPNNE LLPGMFVHAQ L 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.734 174.700 0.056 0.000 1.109 29 T CA 0.000 62.127 62.100 0.046 0.000 1.349 29 T CB 0.000 68.903 68.868 0.059 0.000 0.612 30 E N 2.587 122.809 120.200 0.037 0.000 2.134 30 E HA 0.476 4.826 4.350 0.000 0.000 0.278 30 E C -0.566 176.103 176.600 0.116 0.000 0.959 30 E CA -0.597 55.834 56.400 0.051 0.000 0.783 30 E CB 1.040 30.697 29.700 -0.073 0.000 1.095 30 E HN 0.423 nan 8.360 nan 0.000 0.399 31 L N 6.353 127.676 121.223 0.168 0.000 2.272 31 L HA 0.429 4.769 4.340 0.000 0.000 0.289 31 L C -2.075 174.925 176.870 0.217 0.000 1.032 31 L CA -2.182 52.759 54.840 0.168 0.000 0.810 31 L CB 0.937 43.068 42.059 0.120 0.000 1.205 31 L HN 0.295 nan 8.230 nan 0.000 0.422 32 P HA 0.372 nan 4.420 nan 0.000 0.278 32 P C -0.326 176.957 177.300 -0.028 0.000 1.238 32 P CA 0.010 63.138 63.100 0.047 0.000 0.794 32 P CB 2.026 33.786 31.700 0.100 0.000 0.955 33 G N 1.483 110.212 108.800 -0.119 0.000 2.495 33 G HA2 0.486 4.446 3.960 0.000 0.000 0.294 33 G HA3 0.486 4.446 3.960 0.000 0.000 0.294 33 G C -1.527 173.254 174.900 -0.198 0.000 1.397 33 G CA -0.677 44.355 45.100 -0.114 0.000 0.790 33 G HN 0.346 nan 8.290 nan 0.000 0.486 34 R N 0.217 120.596 120.500 -0.201 0.000 2.670 34 R HA 0.646 4.986 4.340 0.000 0.000 0.289 34 R C -0.038 176.171 176.300 -0.152 0.000 0.965 34 R CA -0.587 55.349 56.100 -0.272 0.000 0.899 34 R CB 1.437 31.533 30.300 -0.341 0.000 1.173 34 R HN 0.853 nan 8.270 nan 0.000 0.456 35 T N -0.002 114.463 114.554 -0.148 0.000 2.897 35 T HA 0.470 4.820 4.350 0.000 0.000 0.294 35 T C 0.153 174.833 174.700 -0.035 0.000 1.004 35 T CA -0.704 61.351 62.100 -0.075 0.000 1.106 35 T CB 0.894 69.700 68.868 -0.104 0.000 0.949 35 T HN 0.319 nan 8.240 nan 0.000 0.520 36 N N 0.149 118.878 118.700 0.048 0.000 2.277 36 N HA 0.529 5.269 4.740 0.000 0.000 0.286 36 N C -0.585 175.001 175.510 0.127 0.000 1.140 36 N CA -0.664 52.431 53.050 0.074 0.000 0.799 36 N CB 2.207 40.747 38.487 0.089 0.000 1.596 36 N HN 0.980 nan 8.380 nan 0.000 0.473 37 A N 0.658 123.534 122.820 0.094 0.000 2.555 37 A HA 0.020 4.340 4.320 0.000 0.000 0.233 37 A C 0.836 178.524 177.584 0.174 0.000 1.060 37 A CA 0.155 52.252 52.037 0.100 0.000 0.759 37 A CB -0.211 18.829 19.000 0.067 0.000 0.995 37 A HN 0.706 nan 8.150 nan 0.000 0.506 38 F N 0.841 120.741 119.950 -0.084 0.000 2.367 38 F HA 0.149 4.676 4.527 -0.000 0.000 0.298 38 F C 1.172 176.966 175.800 -0.010 0.000 1.094 38 F CA 1.550 59.422 58.000 -0.213 0.000 1.409 38 F CB 0.061 38.879 39.000 -0.304 0.000 1.064 38 F HN 0.638 nan 8.300 nan 0.000 0.528 39 R N 0.205 120.750 120.500 0.075 0.000 2.579 39 R HA 0.461 4.801 4.340 0.000 0.000 0.260 39 R C -1.998 174.319 176.300 0.027 0.000 1.103 39 R CA -0.467 55.635 56.100 0.003 0.000 0.942 39 R CB 1.238 31.540 30.300 0.003 0.000 1.251 39 R HN 0.032 nan 8.270 nan 0.000 0.450 40 I N 2.552 123.127 120.570 0.008 0.000 2.608 40 I HA 0.748 4.918 4.170 0.000 0.000 0.295 40 I C -0.518 175.597 176.117 -0.003 0.000 1.049 40 I CA -0.914 60.390 61.300 0.006 0.000 1.063 40 I CB 2.218 40.222 38.000 0.008 0.000 1.248 40 I HN 0.744 nan 8.210 nan 0.000 0.424 41 A N 4.511 127.328 122.820 -0.005 0.000 2.527 41 A HA 0.807 5.127 4.320 0.000 0.000 0.293 41 A C -1.240 176.340 177.584 -0.007 0.000 1.117 41 A CA -0.596 51.437 52.037 -0.008 0.000 0.723 41 A CB 1.926 20.920 19.000 -0.010 0.000 1.313 41 A HN 0.723 nan 8.150 nan 0.000 0.411 42 E N -0.048 120.150 120.200 -0.004 0.000 2.238 42 E HA 0.546 4.896 4.350 0.000 0.000 0.267 42 E C -1.360 175.243 176.600 0.005 0.000 0.887 42 E CA -0.852 55.548 56.400 0.001 0.000 0.769 42 E CB 2.393 32.093 29.700 0.001 0.000 1.187 42 E HN 0.388 nan 8.360 nan 0.000 0.416 43 V N 3.009 122.932 119.914 0.016 0.000 2.370 43 V HA 0.511 4.631 4.120 0.000 0.000 0.279 43 V C -0.068 176.034 176.094 0.014 0.000 1.029 43 V CA -0.570 61.751 62.300 0.033 0.000 0.870 43 V CB 0.877 32.751 31.823 0.084 0.000 0.984 43 V HN 0.601 nan 8.190 nan 0.000 0.451 44 R N 4.653 125.154 120.500 0.001 0.000 2.740 44 R HA 0.588 4.928 4.340 0.000 0.000 0.273 44 R C -2.881 173.398 176.300 -0.035 0.000 0.998 44 R CA -1.600 54.482 56.100 -0.030 0.000 0.900 44 R CB 2.846 33.131 30.300 -0.026 0.000 1.223 44 R HN 0.502 nan 8.270 nan 0.000 0.466 45 P HA 0.167 nan 4.420 nan 0.000 0.281 45 P C -1.015 176.232 177.300 -0.088 0.000 1.249 45 P CA -0.382 62.679 63.100 -0.064 0.000 0.810 45 P CB 1.169 32.821 31.700 -0.081 0.000 1.008 46 Q N 0.025 119.750 119.800 -0.126 0.000 2.089 46 Q HA 0.442 4.782 4.340 0.000 0.000 0.248 46 Q C -0.534 175.237 176.000 -0.381 0.000 0.828 46 Q CA -0.179 55.438 55.803 -0.309 0.000 1.102 46 Q CB 1.438 29.858 28.738 -0.530 0.000 1.221 46 Q HN 0.199 nan 8.270 nan 0.000 0.455 47 V N 0.082 119.878 119.914 -0.197 0.000 3.167 47 V HA 0.282 4.402 4.120 0.000 0.000 0.293 47 V C -1.657 174.427 176.094 -0.017 0.000 1.379 47 V CA -0.752 61.446 62.300 -0.170 0.000 1.019 47 V CB 2.620 34.270 31.823 -0.289 0.000 1.115 47 V HN 0.318 nan 8.190 nan 0.000 0.442 48 N N 2.253 121.017 118.700 0.106 0.000 2.518 48 N HA 0.770 5.510 4.740 0.000 0.000 0.283 48 N C -0.024 175.617 175.510 0.217 0.000 1.119 48 N CA 0.363 53.493 53.050 0.134 0.000 0.983 48 N CB 1.633 40.185 38.487 0.109 0.000 1.139 48 N HN 1.125 nan 8.380 nan 0.000 0.465 49 G N 0.596 109.463 108.800 0.112 0.000 2.327 49 G HA2 0.177 4.137 3.960 0.000 0.000 0.291 49 G HA3 0.177 4.137 3.960 0.000 0.000 0.291 49 G C -1.937 172.993 174.900 0.050 0.000 1.290 49 G CA -0.718 44.441 45.100 0.098 0.000 0.857 49 G HN 0.292 nan 8.290 nan 0.000 0.520 50 I N 1.247 121.844 120.570 0.046 0.000 2.377 50 I HA 0.365 4.535 4.170 0.000 0.000 0.293 50 I C 0.301 176.445 176.117 0.046 0.000 0.987 50 I CA -1.069 60.250 61.300 0.032 0.000 1.185 50 I CB 1.466 39.478 38.000 0.021 0.000 1.341 50 I HN 0.295 nan 8.210 nan 0.000 0.455 51 I N 6.851 127.445 120.570 0.039 0.000 2.576 51 I HA -0.080 4.090 4.170 0.000 0.000 0.288 51 I C 1.165 177.329 176.117 0.077 0.000 1.126 51 I CA 0.146 61.486 61.300 0.067 0.000 1.362 51 I CB 0.319 38.360 38.000 0.068 0.000 1.419 51 I HN 0.511 nan 8.210 nan 0.000 0.533 52 L N 7.716 128.992 121.223 0.088 0.000 2.049 52 L HA 0.056 4.396 4.340 0.000 0.000 0.203 52 L C 0.878 177.789 176.870 0.070 0.000 1.074 52 L CA 1.780 56.662 54.840 0.069 0.000 0.749 52 L CB -0.079 42.021 42.059 0.068 0.000 0.907 52 L HN 0.526 nan 8.230 nan 0.000 0.439 53 K N -1.069 119.388 120.400 0.094 0.000 2.508 53 K HA 0.367 4.687 4.320 0.000 0.000 0.260 53 K C -0.842 175.812 176.600 0.091 0.000 0.949 53 K CA -0.798 55.529 56.287 0.067 0.000 0.834 53 K CB 2.361 34.883 32.500 0.037 0.000 1.365 53 K HN -0.242 nan 8.250 nan 0.000 0.437 54 R N 3.883 124.374 120.500 -0.015 0.000 2.575 54 R HA 0.209 4.549 4.340 0.000 0.000 0.281 54 R C -0.270 175.855 176.300 -0.291 0.000 1.272 54 R CA -0.274 55.707 56.100 -0.199 0.000 1.417 54 R CB -0.068 30.072 30.300 -0.268 0.000 1.121 54 R HN 0.664 nan 8.270 nan 0.000 0.583 55 L N 5.065 126.202 121.223 -0.144 0.000 3.062 55 L HA 0.119 4.459 4.340 0.000 0.000 0.264 55 L C -0.146 176.732 176.870 0.013 0.000 1.242 55 L CA 0.232 55.036 54.840 -0.059 0.000 1.072 55 L CB -1.448 40.616 42.059 0.010 0.000 1.420 55 L HN 0.315 nan 8.230 nan 0.000 0.412 56 F N -2.072 117.778 119.950 -0.168 0.000 2.654 56 F HA 0.515 5.042 4.527 0.000 0.000 0.308 56 F C -0.585 175.157 175.800 -0.097 0.000 1.108 56 F CA -1.722 56.200 58.000 -0.130 0.000 0.957 56 F CB 1.246 40.151 39.000 -0.159 0.000 1.309 56 F HN -0.232 nan 8.300 nan 0.000 0.446 57 K N 2.950 123.401 120.400 0.085 0.000 2.285 57 K HA 0.184 4.504 4.320 0.000 0.000 0.286 57 K C -0.376 176.310 176.600 0.143 0.000 1.072 57 K CA -0.246 56.047 56.287 0.010 0.000 0.913 57 K CB 0.567 33.083 32.500 0.028 0.000 1.067 57 K HN 0.827 nan 8.250 nan 0.000 0.479 58 E N 2.361 122.581 120.200 0.033 0.000 2.608 58 E HA -0.089 4.261 4.350 0.000 0.000 0.259 58 E C 0.793 177.468 176.600 0.125 0.000 0.951 58 E CA 1.033 57.525 56.400 0.153 0.000 0.945 58 E CB 0.234 29.970 29.700 0.059 0.000 0.916 58 E HN 1.000 nan 8.360 nan 0.000 0.477 59 G N 2.551 111.434 108.800 0.139 0.000 2.179 59 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 59 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 59 G C 0.516 175.456 174.900 0.067 0.000 0.977 59 G CA 0.546 45.694 45.100 0.081 0.000 0.641 59 G HN 0.692 nan 8.290 nan 0.000 0.533 60 S N -0.602 115.152 115.700 0.092 0.000 2.598 60 S HA 0.602 5.072 4.470 0.000 0.000 0.267 60 S C -0.317 174.303 174.600 0.033 0.000 1.189 60 S CA -0.159 58.078 58.200 0.062 0.000 1.010 60 S CB 1.491 64.739 63.200 0.080 0.000 1.084 60 S HN 0.154 nan 8.310 nan 0.000 0.541 61 D N 0.270 120.682 120.400 0.020 0.000 2.344 61 D HA 0.540 5.180 4.640 0.000 0.000 0.239 61 D C -1.241 175.054 176.300 -0.009 0.000 1.064 61 D CA -0.229 53.771 54.000 -0.000 0.000 0.829 61 D CB 1.964 42.764 40.800 -0.000 0.000 1.129 61 D HN 0.325 nan 8.370 nan 0.000 0.506 62 V N 2.493 122.386 119.914 -0.034 0.000 2.960 62 V HA 0.452 4.572 4.120 0.000 0.000 0.315 62 V C -0.942 175.128 176.094 -0.040 0.000 1.087 62 V CA -0.638 61.634 62.300 -0.047 0.000 0.982 62 V CB 2.271 34.029 31.823 -0.109 0.000 1.039 62 V HN 0.346 nan 8.190 nan 0.000 0.437 63 K N 3.840 124.220 120.400 -0.032 0.000 2.182 63 K HA 0.738 5.058 4.320 0.000 0.000 0.262 63 K C -0.206 176.378 176.600 -0.026 0.000 0.957 63 K CA -0.308 55.965 56.287 -0.024 0.000 0.842 63 K CB 1.783 34.274 32.500 -0.015 0.000 1.099 63 K HN 0.913 nan 8.250 nan 0.000 0.438 64 A N 1.403 124.211 122.820 -0.020 0.000 2.567 64 A HA 0.335 4.655 4.320 0.000 0.000 0.240 64 A C 1.229 178.802 177.584 -0.017 0.000 1.053 64 A CA 1.186 53.212 52.037 -0.018 0.000 0.755 64 A CB -0.808 18.186 19.000 -0.009 0.000 0.978 64 A HN 0.987 nan 8.150 nan 0.000 0.507 65 G N 0.793 109.582 108.800 -0.018 0.000 2.194 65 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 65 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 65 G C 0.391 175.283 174.900 -0.014 0.000 0.987 65 G CA 0.411 45.502 45.100 -0.016 0.000 0.635 65 G HN 1.137 nan 8.290 nan 0.000 0.520 66 Q N 0.825 120.615 119.800 -0.017 0.000 2.304 66 Q HA 0.410 4.750 4.340 0.000 0.000 0.260 66 Q C 0.548 176.546 176.000 -0.004 0.000 0.965 66 Q CA -0.247 55.549 55.803 -0.012 0.000 0.898 66 Q CB 0.424 29.150 28.738 -0.020 0.000 1.196 66 Q HN 0.508 nan 8.270 nan 0.000 0.402 67 Q N 4.095 123.902 119.800 0.012 0.000 2.255 67 Q HA 0.004 4.344 4.340 0.000 0.000 0.280 67 Q C -0.090 175.935 176.000 0.042 0.000 1.068 67 Q CA 0.166 55.990 55.803 0.035 0.000 0.911 67 Q CB 0.525 29.288 28.738 0.041 0.000 1.157 67 Q HN 0.828 nan 8.270 nan 0.000 0.380 68 L N 3.834 125.091 121.223 0.057 0.000 2.470 68 L HA 0.212 4.552 4.340 0.000 0.000 0.219 68 L C -0.279 176.543 176.870 -0.080 0.000 1.071 68 L CA 0.173 55.019 54.840 0.010 0.000 0.850 68 L CB 0.239 42.227 42.059 -0.119 0.000 1.040 68 L HN 0.672 nan 8.230 nan 0.000 0.475 69 Y N -1.147 119.249 120.300 0.159 0.000 2.625 69 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 69 Y C -0.577 175.374 175.900 0.085 0.000 1.123 69 Y CA -1.096 57.084 58.100 0.133 0.000 1.046 69 Y CB 1.627 40.164 38.460 0.129 0.000 1.299 69 Y HN -0.227 nan 8.280 nan 0.000 0.464 70 Q N 1.821 121.781 119.800 0.266 0.000 2.290 70 Q HA 0.556 4.896 4.340 0.000 0.000 0.269 70 Q C -1.960 174.130 176.000 0.150 0.000 1.016 70 Q CA -0.188 55.713 55.803 0.163 0.000 0.754 70 Q CB 1.247 30.052 28.738 0.112 0.000 1.247 70 Q HN 0.650 nan 8.270 nan 0.000 0.451 71 I N 2.880 123.530 120.570 0.133 0.000 2.365 71 I HA 0.176 4.346 4.170 0.000 0.000 0.291 71 I C 0.245 176.442 176.117 0.134 0.000 1.004 71 I CA -0.702 60.674 61.300 0.125 0.000 1.311 71 I CB 1.173 39.251 38.000 0.129 0.000 1.401 71 I HN 0.692 nan 8.210 nan 0.000 0.491 72 D N 9.453 129.917 120.400 0.107 0.000 2.554 72 D HA -0.046 4.594 4.640 0.000 0.000 0.251 72 D C -1.598 174.776 176.300 0.123 0.000 1.213 72 D CA -0.642 53.410 54.000 0.086 0.000 0.900 72 D CB 1.033 41.860 40.800 0.046 0.000 1.135 72 D HN 0.318 nan 8.370 nan 0.000 0.522 73 P HA 0.085 nan 4.420 nan 0.000 0.261 73 P C 1.068 178.433 177.300 0.108 0.000 1.268 73 P CA 0.005 63.219 63.100 0.191 0.000 0.833 73 P CB 0.366 32.161 31.700 0.158 0.000 1.231 74 A N 1.255 124.104 122.820 0.048 0.000 1.929 74 A HA -0.249 4.071 4.320 0.000 0.000 0.221 74 A C 2.187 179.769 177.584 -0.002 0.000 1.211 74 A CA 3.085 55.134 52.037 0.020 0.000 0.657 74 A CB -1.879 17.121 19.000 -0.001 0.000 0.827 74 A HN 0.299 nan 8.150 nan 0.000 0.462 75 T N -1.886 112.618 114.554 -0.083 0.000 2.770 75 T HA -0.057 4.293 4.350 0.000 0.000 0.258 75 T C 1.793 176.447 174.700 -0.076 0.000 1.039 75 T CA 1.370 63.385 62.100 -0.141 0.000 1.143 75 T CB -0.590 68.092 68.868 -0.310 0.000 0.866 75 T HN 0.546 nan 8.240 nan 0.000 0.428 76 Y N 1.651 121.982 120.300 0.051 0.000 2.114 76 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 76 Y C 2.884 178.844 175.900 0.100 0.000 1.165 76 Y CA 1.303 59.441 58.100 0.064 0.000 1.148 76 Y CB -0.253 38.235 38.460 0.047 0.000 0.972 76 Y HN 0.200 nan 8.280 nan 0.000 0.504 77 E N 0.684 121.029 120.200 0.242 0.000 2.118 77 E HA -0.210 4.140 4.350 0.000 0.000 0.195 77 E C 2.123 178.835 176.600 0.186 0.000 0.992 77 E CA 1.414 57.940 56.400 0.210 0.000 0.804 77 E CB -0.367 29.420 29.700 0.145 0.000 0.741 77 E HN 0.358 nan 8.360 nan 0.000 0.458 78 A N 0.695 123.585 122.820 0.116 0.000 1.897 78 A HA -0.150 4.170 4.320 0.000 0.000 0.215 78 A C 1.937 179.569 177.584 0.081 0.000 1.181 78 A CA 1.672 53.752 52.037 0.073 0.000 0.620 78 A CB -0.605 18.413 19.000 0.030 0.000 0.821 78 A HN 0.279 nan 8.150 nan 0.000 0.443 79 D N -1.372 119.092 120.400 0.107 0.000 2.117 79 D HA -0.168 4.472 4.640 0.000 0.000 0.197 79 D C 1.705 178.094 176.300 0.148 0.000 0.987 79 D CA 1.596 55.663 54.000 0.112 0.000 0.829 79 D CB -0.525 40.357 40.800 0.138 0.000 0.961 79 D HN 0.541 nan 8.370 nan 0.000 0.460 80 Y N 1.867 122.212 120.300 0.074 0.000 2.151 80 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 80 Y C 2.236 178.161 175.900 0.042 0.000 1.166 80 Y CA 1.728 59.864 58.100 0.060 0.000 1.163 80 Y CB -0.276 38.224 38.460 0.066 0.000 0.974 80 Y HN 0.019 nan 8.280 nan 0.000 0.511 81 Q N -1.375 118.363 119.800 -0.104 0.000 2.187 81 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 81 Q C 2.564 178.491 176.000 -0.122 0.000 0.957 81 Q CA 1.207 56.894 55.803 -0.193 0.000 0.857 81 Q CB -0.240 28.462 28.738 -0.060 0.000 0.929 81 Q HN 0.459 nan 8.270 nan 0.000 0.453 82 S N 0.788 116.460 115.700 -0.047 0.000 2.370 82 S HA -0.203 4.267 4.470 0.000 0.000 0.226 82 S C 1.957 176.533 174.600 -0.042 0.000 1.033 82 S CA 1.181 59.365 58.200 -0.027 0.000 1.011 82 S CB -0.135 63.066 63.200 0.002 0.000 0.852 82 S HN 0.424 nan 8.310 nan 0.000 0.457 83 A N 1.118 123.907 122.820 -0.051 0.000 1.828 83 A HA -0.125 4.195 4.320 0.000 0.000 0.215 83 A C 2.142 179.672 177.584 -0.090 0.000 1.203 83 A CA 1.721 53.729 52.037 -0.049 0.000 0.614 83 A CB -1.248 17.745 19.000 -0.012 0.000 0.844 83 A HN 0.694 nan 8.150 nan 0.000 0.445 84 Q N -0.555 119.129 119.800 -0.192 0.000 2.197 84 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 84 Q C 2.329 178.273 176.000 -0.094 0.000 0.993 84 Q CA 1.608 57.304 55.803 -0.178 0.000 0.883 84 Q CB -0.523 28.025 28.738 -0.317 0.000 0.916 84 Q HN 0.710 nan 8.270 nan 0.000 0.418 85 A N 1.523 124.292 122.820 -0.085 0.000 1.865 85 A HA -0.271 4.049 4.320 0.000 0.000 0.217 85 A C 1.963 179.536 177.584 -0.018 0.000 1.191 85 A CA 1.671 53.682 52.037 -0.043 0.000 0.623 85 A CB -0.840 18.138 19.000 -0.036 0.000 0.826 85 A HN 0.404 nan 8.150 nan 0.000 0.444 86 N N 0.137 118.827 118.700 -0.017 0.000 2.018 86 N HA -0.194 4.546 4.740 0.000 0.000 0.196 86 N C 1.801 177.323 175.510 0.020 0.000 1.043 86 N CA 2.052 55.103 53.050 0.001 0.000 0.856 86 N CB -0.495 37.989 38.487 -0.004 0.000 1.042 86 N HN 0.341 nan 8.380 nan 0.000 0.423 87 L N 1.542 122.773 121.223 0.013 0.000 2.013 87 L HA -0.132 4.208 4.340 0.000 0.000 0.212 87 L C 2.402 179.326 176.870 0.090 0.000 1.073 87 L CA 2.408 57.278 54.840 0.049 0.000 0.753 87 L CB -1.397 40.674 42.059 0.021 0.000 0.890 87 L HN 0.259 nan 8.230 nan 0.000 0.432 88 A N -1.409 121.440 122.820 0.049 0.000 1.948 88 A HA -0.281 4.039 4.320 0.000 0.000 0.220 88 A C 2.526 180.143 177.584 0.055 0.000 1.177 88 A CA 2.323 54.390 52.037 0.049 0.000 0.636 88 A CB -1.192 17.819 19.000 0.018 0.000 0.815 88 A HN 0.650 nan 8.150 nan 0.000 0.449 89 S N -0.605 115.125 115.700 0.050 0.000 2.329 89 S HA -0.163 4.307 4.470 0.000 0.000 0.215 89 S C 2.301 176.946 174.600 0.075 0.000 1.031 89 S CA 2.499 60.730 58.200 0.051 0.000 0.985 89 S CB -0.988 62.235 63.200 0.039 0.000 0.917 89 S HN 0.824 nan 8.310 nan 0.000 0.441 90 T N -0.033 114.577 114.554 0.093 0.000 2.759 90 T HA -0.205 4.145 4.350 0.000 0.000 0.269 90 T C 1.978 176.775 174.700 0.162 0.000 1.042 90 T CA 1.768 63.943 62.100 0.124 0.000 1.140 90 T CB -0.782 68.167 68.868 0.135 0.000 0.864 90 T HN 0.586 nan 8.240 nan 0.000 0.455 91 Q N 0.561 120.480 119.800 0.198 0.000 2.084 91 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 91 Q C 2.573 178.551 176.000 -0.036 0.000 0.978 91 Q CA 1.520 57.365 55.803 0.072 0.000 0.844 91 Q CB -0.148 28.681 28.738 0.151 0.000 0.898 91 Q HN 0.586 nan 8.270 nan 0.000 0.426 92 E N 0.518 120.734 120.200 0.026 0.000 2.051 92 E HA -0.272 4.078 4.350 0.000 0.000 0.192 92 E C 1.926 178.557 176.600 0.051 0.000 0.991 92 E CA 1.760 58.173 56.400 0.021 0.000 0.799 92 E CB -0.107 29.612 29.700 0.031 0.000 0.748 92 E HN 0.349 nan 8.360 nan 0.000 0.449 93 Q N 0.681 120.537 119.800 0.094 0.000 2.062 93 Q HA -0.191 4.149 4.340 0.000 0.000 0.209 93 Q C 1.970 178.126 176.000 0.260 0.000 0.996 93 Q CA 2.765 58.682 55.803 0.189 0.000 0.859 93 Q CB -0.672 28.166 28.738 0.167 0.000 0.920 93 Q HN 0.297 nan 8.270 nan 0.000 0.415 94 A N 0.168 123.068 122.820 0.135 0.000 1.835 94 A HA -0.284 4.036 4.320 0.000 0.000 0.215 94 A C 2.046 179.733 177.584 0.171 0.000 1.199 94 A CA 1.886 54.005 52.037 0.136 0.000 0.615 94 A CB -0.980 17.979 19.000 -0.069 0.000 0.838 94 A HN 0.620 nan 8.150 nan 0.000 0.444 95 Q N -1.144 118.661 119.800 0.008 0.000 2.242 95 Q HA -0.267 4.073 4.340 0.000 0.000 0.211 95 Q C 2.312 178.325 176.000 0.023 0.000 0.992 95 Q CA 1.977 57.776 55.803 -0.007 0.000 0.889 95 Q CB -0.210 28.494 28.738 -0.057 0.000 0.913 95 Q HN 0.668 nan 8.270 nan 0.000 0.422 96 R N -0.627 119.904 120.500 0.053 0.000 2.057 96 R HA -0.094 4.246 4.340 0.000 0.000 0.224 96 R C 1.824 178.116 176.300 -0.013 0.000 1.136 96 R CA 0.858 56.957 56.100 -0.002 0.000 0.968 96 R CB -0.107 30.173 30.300 -0.032 0.000 0.863 96 R HN 0.230 nan 8.270 nan 0.000 0.433 97 Y N 1.179 121.510 120.300 0.052 0.000 2.207 97 Y HA -0.256 4.294 4.550 -0.000 0.000 0.287 97 Y C 2.376 178.246 175.900 -0.051 0.000 1.156 97 Y CA 1.902 60.049 58.100 0.079 0.000 1.182 97 Y CB -0.060 38.535 38.460 0.226 0.000 0.979 97 Y HN 0.064 nan 8.280 nan 0.000 0.521 98 K N -0.181 120.211 120.400 -0.012 0.000 2.211 98 K HA -0.214 4.106 4.320 0.000 0.000 0.204 98 K C 1.780 178.223 176.600 -0.262 0.000 1.047 98 K CA 1.102 57.094 56.287 -0.492 0.000 0.935 98 K CB -0.261 32.010 32.500 -0.382 0.000 0.728 98 K HN 0.211 nan 8.250 nan 0.000 0.452 99 L N 0.601 121.744 121.223 -0.134 0.000 2.027 99 L HA -0.160 4.180 4.340 0.000 0.000 0.206 99 L C 2.027 178.835 176.870 -0.105 0.000 1.074 99 L CA 1.117 55.892 54.840 -0.108 0.000 0.745 99 L CB -0.545 41.464 42.059 -0.085 0.000 0.898 99 L HN 0.152 nan 8.230 nan 0.000 0.433 100 L N -1.054 120.106 121.223 -0.105 0.000 1.989 100 L HA -0.214 4.126 4.340 0.000 0.000 0.211 100 L C 2.557 179.394 176.870 -0.055 0.000 1.071 100 L CA 1.544 56.332 54.840 -0.087 0.000 0.749 100 L CB -1.217 40.769 42.059 -0.121 0.000 0.890 100 L HN 0.047 nan 8.230 nan 0.000 0.431 101 V N -0.050 119.831 119.914 -0.055 0.000 2.370 101 V HA -0.339 3.781 4.120 0.000 0.000 0.252 101 V C 2.627 178.680 176.094 -0.068 0.000 1.068 101 V CA 1.645 63.914 62.300 -0.052 0.000 1.061 101 V CB -1.383 30.362 31.823 -0.129 0.000 0.656 101 V HN 0.540 nan 8.190 nan 0.000 0.455 102 A N -0.720 122.042 122.820 -0.097 0.000 2.178 102 A HA -0.170 4.150 4.320 0.000 0.000 0.218 102 A C 1.693 179.247 177.584 -0.049 0.000 1.157 102 A CA 1.683 53.675 52.037 -0.075 0.000 0.689 102 A CB -0.321 18.628 19.000 -0.085 0.000 0.787 102 A HN 0.627 nan 8.150 nan 0.000 0.465 103 D N -1.347 119.027 120.400 -0.044 0.000 2.433 103 D HA 0.071 4.711 4.640 0.000 0.000 0.211 103 D C -0.089 176.199 176.300 -0.021 0.000 1.114 103 D CA 0.125 54.106 54.000 -0.032 0.000 0.837 103 D CB 0.250 41.028 40.800 -0.037 0.000 0.984 103 D HN 0.230 nan 8.370 nan 0.000 0.505 104 Q N -0.475 119.315 119.800 -0.017 0.000 2.502 104 Q HA -0.189 4.151 4.340 0.000 0.000 0.273 104 Q C 0.433 176.436 176.000 0.005 0.000 1.127 104 Q CA 0.816 56.619 55.803 -0.001 0.000 0.952 104 Q CB -2.300 26.438 28.738 -0.000 0.000 1.333 104 Q HN 0.406 nan 8.270 nan 0.000 0.494 105 A N -0.704 122.115 122.820 -0.002 0.000 2.415 105 A HA 0.477 4.797 4.320 0.000 0.000 0.248 105 A C 0.274 177.871 177.584 0.022 0.000 1.299 105 A CA 0.368 52.403 52.037 -0.002 0.000 0.899 105 A CB 0.907 19.891 19.000 -0.028 0.000 0.997 105 A HN 0.152 nan 8.150 nan 0.000 0.506 106 V N 0.335 120.281 119.914 0.055 0.000 2.881 106 V HA 0.167 4.287 4.120 0.000 0.000 0.275 106 V C -0.076 176.089 176.094 0.118 0.000 1.518 106 V CA -0.497 61.875 62.300 0.119 0.000 0.936 106 V CB 1.917 33.866 31.823 0.211 0.000 1.165 106 V HN 0.580 nan 8.190 nan 0.000 0.447 107 S N 5.208 120.970 115.700 0.104 0.000 2.552 107 S HA 0.104 4.574 4.470 0.000 0.000 0.289 107 S C 1.229 175.895 174.600 0.110 0.000 1.304 107 S CA 0.331 58.582 58.200 0.084 0.000 1.063 107 S CB 0.712 63.950 63.200 0.063 0.000 0.848 107 S HN 0.931 nan 8.310 nan 0.000 0.499 108 K N 1.542 122.004 120.400 0.102 0.000 2.360 108 K HA -0.242 4.078 4.320 0.000 0.000 0.201 108 K C 1.720 178.392 176.600 0.120 0.000 1.046 108 K CA 1.473 57.847 56.287 0.145 0.000 0.940 108 K CB -0.338 32.233 32.500 0.119 0.000 0.748 108 K HN 0.657 nan 8.250 nan 0.000 0.465 109 Q N 1.986 121.827 119.800 0.068 0.000 2.119 109 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 109 Q C 1.935 177.935 176.000 -0.001 0.000 0.972 109 Q CA 1.611 57.429 55.803 0.026 0.000 0.847 109 Q CB -0.032 28.716 28.738 0.016 0.000 0.903 109 Q HN 0.554 nan 8.270 nan 0.000 0.433 110 Q N -1.309 118.505 119.800 0.023 0.000 2.079 110 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 110 Q C 1.746 177.668 176.000 -0.130 0.000 0.974 110 Q CA 1.469 57.242 55.803 -0.051 0.000 0.840 110 Q CB -0.379 28.383 28.738 0.040 0.000 0.898 110 Q HN 0.464 nan 8.270 nan 0.000 0.430 111 Y N 1.436 121.691 120.300 -0.076 0.000 2.114 111 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 111 Y C 2.323 178.185 175.900 -0.064 0.000 1.143 111 Y CA 1.134 59.202 58.100 -0.054 0.000 1.135 111 Y CB -0.735 37.752 38.460 0.045 0.000 0.980 111 Y HN 0.068 nan 8.280 nan 0.000 0.499 112 A N 0.520 123.194 122.820 -0.243 0.000 1.903 112 A HA -0.272 4.048 4.320 0.000 0.000 0.219 112 A C 2.031 179.452 177.584 -0.272 0.000 1.191 112 A CA 2.322 54.191 52.037 -0.280 0.000 0.638 112 A CB -1.022 17.920 19.000 -0.096 0.000 0.823 112 A HN 0.616 nan 8.150 nan 0.000 0.451 113 D N -0.083 120.193 120.400 -0.207 0.000 2.117 113 D HA -0.063 4.577 4.640 0.000 0.000 0.197 113 D C 2.294 178.468 176.300 -0.210 0.000 0.987 113 D CA 1.505 55.400 54.000 -0.176 0.000 0.829 113 D CB -0.543 40.168 40.800 -0.149 0.000 0.961 113 D HN 0.461 nan 8.370 nan 0.000 0.460 114 A N 1.486 124.124 122.820 -0.302 0.000 1.883 114 A HA -0.227 4.093 4.320 0.000 0.000 0.217 114 A C 2.041 179.522 177.584 -0.172 0.000 1.186 114 A CA 1.578 53.456 52.037 -0.265 0.000 0.624 114 A CB -0.715 18.081 19.000 -0.340 0.000 0.822 114 A HN 0.177 nan 8.150 nan 0.000 0.444 115 N N 0.141 118.645 118.700 -0.328 0.000 2.381 115 N HA -0.066 4.674 4.740 0.000 0.000 0.182 115 N C 1.820 177.302 175.510 -0.046 0.000 1.025 115 N CA 1.177 54.117 53.050 -0.183 0.000 0.888 115 N CB -0.190 38.037 38.487 -0.435 0.000 0.965 115 N HN 0.403 nan 8.380 nan 0.000 0.438 116 A N 0.993 123.744 122.820 -0.115 0.000 1.855 116 A HA 0.028 4.348 4.320 0.000 0.000 0.215 116 A C 2.423 179.980 177.584 -0.044 0.000 1.191 116 A CA 1.762 53.754 52.037 -0.074 0.000 0.613 116 A CB -0.988 17.959 19.000 -0.088 0.000 0.829 116 A HN 0.369 nan 8.150 nan 0.000 0.442 117 A N -1.252 121.546 122.820 -0.037 0.000 1.883 117 A HA -0.159 4.161 4.320 0.000 0.000 0.217 117 A C 2.156 179.749 177.584 0.015 0.000 1.186 117 A CA 1.863 53.892 52.037 -0.015 0.000 0.624 117 A CB -0.961 18.032 19.000 -0.011 0.000 0.822 117 A HN 0.830 nan 8.150 nan 0.000 0.444 118 Y N 0.647 120.915 120.300 -0.053 0.000 2.114 118 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 118 Y C 1.896 177.783 175.900 -0.022 0.000 1.165 118 Y CA 1.955 60.037 58.100 -0.029 0.000 1.148 118 Y CB -0.477 37.968 38.460 -0.023 0.000 0.972 118 Y HN 0.218 nan 8.280 nan 0.000 0.504 119 L N -0.072 120.983 121.223 -0.281 0.000 2.093 119 L HA -0.243 4.097 4.340 0.000 0.000 0.208 119 L C 2.548 179.277 176.870 -0.235 0.000 1.085 119 L CA 1.581 56.216 54.840 -0.341 0.000 0.755 119 L CB -0.609 41.367 42.059 -0.137 0.000 0.904 119 L HN 0.316 nan 8.230 nan 0.000 0.435 120 Q N -0.574 119.140 119.800 -0.143 0.000 2.050 120 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 120 Q C 2.431 178.370 176.000 -0.101 0.000 0.980 120 Q CA 1.792 57.537 55.803 -0.096 0.000 0.840 120 Q CB -0.159 28.543 28.738 -0.059 0.000 0.898 120 Q HN 0.422 nan 8.270 nan 0.000 0.424 121 S N 1.315 116.948 115.700 -0.111 0.000 2.359 121 S HA -0.228 4.242 4.470 0.000 0.000 0.223 121 S C 1.827 176.358 174.600 -0.115 0.000 1.039 121 S CA 1.515 59.663 58.200 -0.086 0.000 1.042 121 S CB -0.305 62.862 63.200 -0.055 0.000 0.915 121 S HN 0.285 nan 8.310 nan 0.000 0.439 122 K N 1.179 121.439 120.400 -0.233 0.000 2.160 122 K HA -0.151 4.169 4.320 0.000 0.000 0.206 122 K C 2.084 178.614 176.600 -0.117 0.000 1.047 122 K CA 1.239 57.393 56.287 -0.222 0.000 0.930 122 K CB -0.293 31.948 32.500 -0.432 0.000 0.720 122 K HN 0.350 nan 8.250 nan 0.000 0.450 123 A N 0.669 123.423 122.820 -0.109 0.000 1.874 123 A HA 0.013 4.333 4.320 0.000 0.000 0.214 123 A C 2.305 179.877 177.584 -0.019 0.000 1.189 123 A CA 1.427 53.430 52.037 -0.057 0.000 0.615 123 A CB -0.783 18.183 19.000 -0.057 0.000 0.830 123 A HN 0.423 nan 8.150 nan 0.000 0.443 124 A N -0.225 122.584 122.820 -0.019 0.000 1.873 124 A HA -0.103 4.217 4.320 0.000 0.000 0.218 124 A C 2.232 179.845 177.584 0.049 0.000 1.193 124 A CA 2.091 54.136 52.037 0.013 0.000 0.629 124 A CB -1.199 17.804 19.000 0.004 0.000 0.826 124 A HN 0.445 nan 8.150 nan 0.000 0.447 125 V N 0.078 120.017 119.914 0.041 0.000 2.282 125 V HA -0.293 3.827 4.120 0.000 0.000 0.249 125 V C 2.660 178.846 176.094 0.154 0.000 1.057 125 V CA 2.585 64.945 62.300 0.100 0.000 1.032 125 V CB -0.826 31.029 31.823 0.053 0.000 0.645 125 V HN 0.709 nan 8.190 nan 0.000 0.447 126 E N 0.217 120.465 120.200 0.081 0.000 2.085 126 E HA -0.263 4.087 4.350 0.000 0.000 0.194 126 E C 2.152 178.787 176.600 0.059 0.000 0.994 126 E CA 1.787 58.226 56.400 0.064 0.000 0.801 126 E CB -0.389 29.327 29.700 0.027 0.000 0.743 126 E HN 0.606 nan 8.360 nan 0.000 0.453 127 Q N -0.129 119.705 119.800 0.057 0.000 2.119 127 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 127 Q C 1.923 177.966 176.000 0.071 0.000 0.972 127 Q CA 1.933 57.768 55.803 0.053 0.000 0.847 127 Q CB -0.604 28.161 28.738 0.045 0.000 0.903 127 Q HN 0.296 nan 8.270 nan 0.000 0.433 128 A N 0.700 123.594 122.820 0.123 0.000 1.858 128 A HA -0.228 4.092 4.320 0.000 0.000 0.216 128 A C 2.172 179.791 177.584 0.059 0.000 1.190 128 A CA 1.743 53.890 52.037 0.183 0.000 0.617 128 A CB -0.758 18.447 19.000 0.343 0.000 0.827 128 A HN 0.449 nan 8.150 nan 0.000 0.443 129 R N -0.361 120.141 120.500 0.004 0.000 2.096 129 R HA -0.157 4.183 4.340 0.000 0.000 0.240 129 R C 1.930 178.099 176.300 -0.217 0.000 1.139 129 R CA 1.961 57.857 56.100 -0.341 0.000 0.952 129 R CB -0.387 29.831 30.300 -0.137 0.000 0.854 129 R HN 0.467 nan 8.270 nan 0.000 0.436 130 I N 1.753 122.276 120.570 -0.078 0.000 2.163 130 I HA -0.295 3.875 4.170 0.000 0.000 0.243 130 I C 1.829 177.971 176.117 0.040 0.000 1.085 130 I CA 1.463 62.747 61.300 -0.026 0.000 1.347 130 I CB -1.478 36.573 38.000 0.084 0.000 1.044 130 I HN 0.308 nan 8.210 nan 0.000 0.408 131 N N 1.005 119.707 118.700 0.003 0.000 2.120 131 N HA -0.151 4.589 4.740 0.000 0.000 0.188 131 N C 2.087 177.435 175.510 -0.270 0.000 1.024 131 N CA 0.913 53.888 53.050 -0.124 0.000 0.852 131 N CB -0.394 37.965 38.487 -0.214 0.000 1.003 131 N HN 0.341 nan 8.380 nan 0.000 0.424 132 L N 1.310 122.416 121.223 -0.195 0.000 1.989 132 L HA -0.165 4.175 4.340 0.000 0.000 0.211 132 L C 2.730 179.508 176.870 -0.153 0.000 1.071 132 L CA 1.256 56.004 54.840 -0.153 0.000 0.749 132 L CB -0.182 41.754 42.059 -0.206 0.000 0.890 132 L HN 0.139 nan 8.230 nan 0.000 0.431 133 R N -0.941 119.440 120.500 -0.198 0.000 2.103 133 R HA -0.256 4.084 4.340 0.000 0.000 0.242 133 R C 2.099 178.281 176.300 -0.197 0.000 1.142 133 R CA 2.115 58.083 56.100 -0.221 0.000 0.960 133 R CB -0.528 29.584 30.300 -0.313 0.000 0.858 133 R HN 0.410 nan 8.270 nan 0.000 0.439 134 Y N -0.307 119.897 120.300 -0.160 0.000 2.680 134 Y HA -0.106 4.444 4.550 0.000 0.000 0.303 134 Y C 2.335 178.160 175.900 -0.125 0.000 1.166 134 Y CA 1.021 59.038 58.100 -0.138 0.000 1.344 134 Y CB 0.060 38.420 38.460 -0.167 0.000 1.002 134 Y HN 0.117 nan 8.280 nan 0.000 0.537 135 T N 0.000 114.551 114.554 -0.006 0.000 2.881 135 T HA -0.109 4.241 4.350 0.000 0.000 0.270 135 T C 0.675 175.412 174.700 0.061 0.000 1.068 135 T CA 1.013 63.125 62.100 0.020 0.000 1.131 135 T CB -0.143 68.747 68.868 0.036 0.000 0.871 135 T HN 0.183 nan 8.240 nan 0.000 0.479 136 K N 2.103 122.528 120.400 0.042 0.000 2.290 136 K HA 0.356 4.676 4.320 0.000 0.000 0.250 136 K C -0.853 175.794 176.600 0.079 0.000 1.092 136 K CA -0.353 55.970 56.287 0.061 0.000 1.006 136 K CB 1.396 33.913 32.500 0.028 0.000 1.549 136 K HN -0.013 nan 8.250 nan 0.000 0.436 137 V N 5.374 125.367 119.914 0.132 0.000 2.441 137 V HA -0.068 4.052 4.120 0.000 0.000 0.279 137 V C 0.540 176.718 176.094 0.140 0.000 0.990 137 V CA 0.498 62.889 62.300 0.152 0.000 1.116 137 V CB -0.726 31.227 31.823 0.216 0.000 0.977 137 V HN 0.567 nan 8.190 nan 0.000 0.470 138 L N 3.794 125.063 121.223 0.077 0.000 2.416 138 L HA 0.461 4.801 4.340 0.000 0.000 0.262 138 L C 0.717 177.602 176.870 0.025 0.000 1.093 138 L CA -0.180 54.684 54.840 0.039 0.000 0.801 138 L CB 1.405 43.469 42.059 0.008 0.000 1.191 138 L HN 0.563 nan 8.230 nan 0.000 0.459 139 S N 1.478 117.173 115.700 -0.010 0.000 2.489 139 S HA 0.271 4.741 4.470 0.000 0.000 0.277 139 S C -1.338 173.250 174.600 -0.021 0.000 1.230 139 S CA -1.481 56.698 58.200 -0.034 0.000 1.053 139 S CB 1.002 64.157 63.200 -0.074 0.000 0.955 139 S HN 0.422 nan 8.310 nan 0.000 0.488 140 P HA 0.051 nan 4.420 nan 0.000 0.217 140 P C 0.180 177.474 177.300 -0.011 0.000 1.151 140 P CA 0.638 63.733 63.100 -0.008 0.000 0.828 140 P CB 0.203 31.902 31.700 -0.003 0.000 0.788 141 I N -1.242 119.319 120.570 -0.016 0.000 3.133 141 I HA 0.265 4.435 4.170 0.000 0.000 0.311 141 I C 0.071 176.179 176.117 -0.015 0.000 1.072 141 I CA -1.143 60.152 61.300 -0.008 0.000 1.015 141 I CB 1.971 39.970 38.000 -0.002 0.000 1.233 141 I HN -0.296 nan 8.210 nan 0.000 0.473 142 S N 1.040 116.739 115.700 -0.002 0.000 2.437 142 S HA 0.862 5.332 4.470 0.000 0.000 0.305 142 S C 0.005 174.603 174.600 -0.004 0.000 1.109 142 S CA -0.023 58.172 58.200 -0.008 0.000 1.099 142 S CB 1.042 64.242 63.200 -0.001 0.000 1.004 142 S HN 0.954 nan 8.310 nan 0.000 0.475 143 G N 2.328 111.117 108.800 -0.018 0.000 2.392 143 G HA2 0.330 4.290 3.960 0.000 0.000 0.260 143 G HA3 0.330 4.290 3.960 0.000 0.000 0.260 143 G C -1.638 173.246 174.900 -0.025 0.000 1.226 143 G CA -0.895 44.197 45.100 -0.013 0.000 0.913 143 G HN 0.583 nan 8.290 nan 0.000 0.483 144 R N 0.604 121.092 120.500 -0.020 0.000 2.239 144 R HA 0.520 4.860 4.340 0.000 0.000 0.332 144 R C -0.338 175.944 176.300 -0.030 0.000 0.988 144 R CA -0.591 55.499 56.100 -0.018 0.000 0.859 144 R CB 0.090 30.388 30.300 -0.002 0.000 1.148 144 R HN 0.433 nan 8.270 nan 0.000 0.482 145 I N 2.522 123.055 120.570 -0.062 0.000 2.638 145 I HA 0.386 4.556 4.170 0.000 0.000 0.286 145 I C 1.096 177.226 176.117 0.021 0.000 1.088 145 I CA -0.220 61.023 61.300 -0.095 0.000 1.397 145 I CB 0.961 38.762 38.000 -0.332 0.000 1.414 145 I HN 0.599 nan 8.210 nan 0.000 0.566 146 G N 3.914 112.748 108.800 0.056 0.000 3.019 146 G HA2 0.491 4.451 3.960 0.000 0.000 0.152 146 G HA3 0.491 4.451 3.960 0.000 0.000 0.152 146 G C -0.179 174.827 174.900 0.177 0.000 1.320 146 G CA -1.079 44.080 45.100 0.098 0.000 1.013 146 G HN 0.559 nan 8.290 nan 0.000 0.593 147 R N -0.324 120.258 120.500 0.137 0.000 2.784 147 R HA 0.342 4.682 4.340 0.000 0.000 0.266 147 R C 0.015 176.446 176.300 0.219 0.000 1.044 147 R CA 0.197 56.385 56.100 0.146 0.000 1.151 147 R CB 0.696 31.051 30.300 0.091 0.000 1.037 147 R HN 0.337 nan 8.270 nan 0.000 0.478 148 S N 1.015 116.847 115.700 0.221 0.000 2.423 148 S HA 0.279 4.749 4.470 0.000 0.000 0.317 148 S C 0.911 175.627 174.600 0.194 0.000 1.065 148 S CA -0.533 57.857 58.200 0.316 0.000 1.111 148 S CB 1.150 64.519 63.200 0.282 0.000 0.968 148 S HN 0.684 nan 8.310 nan 0.000 0.474 149 A N 4.552 127.473 122.820 0.169 0.000 2.259 149 A HA 0.215 4.535 4.320 0.000 0.000 0.212 149 A C 0.618 178.249 177.584 0.078 0.000 1.178 149 A CA 0.572 52.667 52.037 0.098 0.000 0.734 149 A CB -0.130 18.913 19.000 0.072 0.000 0.774 149 A HN 0.684 nan 8.150 nan 0.000 0.481 150 V N 0.667 120.647 119.914 0.110 0.000 2.588 150 V HA 0.378 4.498 4.120 0.000 0.000 0.304 150 V C 0.454 176.608 176.094 0.100 0.000 1.042 150 V CA -0.190 62.151 62.300 0.068 0.000 0.877 150 V CB 1.917 33.735 31.823 -0.008 0.000 0.996 150 V HN 0.488 nan 8.190 nan 0.000 0.425 151 T N 1.986 116.575 114.554 0.058 0.000 2.882 151 T HA 0.468 4.818 4.350 0.000 0.000 0.287 151 T C 0.057 174.791 174.700 0.057 0.000 1.014 151 T CA -0.707 61.422 62.100 0.049 0.000 1.049 151 T CB 0.872 69.756 68.868 0.026 0.000 1.001 151 T HN 0.683 nan 8.240 nan 0.000 0.525 152 E N 0.319 120.547 120.200 0.047 0.000 2.408 152 E HA 0.370 4.720 4.350 0.000 0.000 0.259 152 E C 1.373 177.995 176.600 0.035 0.000 1.110 152 E CA 0.063 56.494 56.400 0.052 0.000 0.929 152 E CB -0.068 29.649 29.700 0.029 0.000 0.971 152 E HN 1.090 nan 8.360 nan 0.000 0.438 153 G N 0.631 109.453 108.800 0.037 0.000 2.257 153 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 153 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 153 G C 0.509 175.420 174.900 0.019 0.000 0.984 153 G CA 0.331 45.446 45.100 0.024 0.000 0.626 153 G HN 0.869 nan 8.290 nan 0.000 0.540 154 A N -0.279 122.553 122.820 0.020 0.000 2.406 154 A HA 0.641 4.961 4.320 0.000 0.000 0.243 154 A C 0.371 177.957 177.584 0.003 0.000 1.082 154 A CA 0.452 52.495 52.037 0.009 0.000 0.786 154 A CB 0.585 19.589 19.000 0.007 0.000 1.029 154 A HN 1.474 nan 8.150 nan 0.000 0.495 155 L N 2.099 123.321 121.223 -0.002 0.000 2.292 155 L HA 0.607 4.947 4.340 0.000 0.000 0.284 155 L C -0.348 176.514 176.870 -0.013 0.000 1.065 155 L CA 0.128 54.966 54.840 -0.003 0.000 0.806 155 L CB 1.298 43.356 42.059 -0.003 0.000 1.175 155 L HN 0.444 nan 8.230 nan 0.000 0.431 156 V N 4.521 124.427 119.914 -0.013 0.000 2.656 156 V HA 0.666 4.786 4.120 0.000 0.000 0.307 156 V C -0.524 175.561 176.094 -0.016 0.000 1.051 156 V CA -0.193 62.089 62.300 -0.030 0.000 0.893 156 V CB 2.493 34.280 31.823 -0.060 0.000 0.999 156 V HN 0.945 nan 8.190 nan 0.000 0.426 157 T N 5.509 120.047 114.554 -0.026 0.000 2.824 157 T HA 0.332 4.682 4.350 0.000 0.000 0.282 157 T C -0.187 174.490 174.700 -0.039 0.000 0.993 157 T CA -0.422 61.666 62.100 -0.021 0.000 0.967 157 T CB 0.990 69.847 68.868 -0.018 0.000 0.960 157 T HN 0.788 nan 8.240 nan 0.000 0.441 158 N N 1.402 120.075 118.700 -0.046 0.000 2.411 158 N HA 0.247 4.987 4.740 0.000 0.000 0.261 158 N C 1.311 176.781 175.510 -0.067 0.000 1.248 158 N CA 1.037 54.039 53.050 -0.079 0.000 0.885 158 N CB 0.074 38.495 38.487 -0.110 0.000 1.062 158 N HN 0.994 nan 8.380 nan 0.000 0.471 159 G N 2.059 110.817 108.800 -0.069 0.000 2.195 159 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 159 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 159 G C -0.003 174.873 174.900 -0.040 0.000 0.984 159 G CA 0.381 45.449 45.100 -0.054 0.000 0.633 159 G HN 0.847 nan 8.290 nan 0.000 0.525 160 Q N 0.247 120.024 119.800 -0.040 0.000 2.333 160 Q HA 0.575 4.915 4.340 0.000 0.000 0.299 160 Q C 1.646 177.629 176.000 -0.028 0.000 1.067 160 Q CA 0.777 56.561 55.803 -0.031 0.000 0.943 160 Q CB 0.888 29.607 28.738 -0.033 0.000 1.233 160 Q HN 1.044 nan 8.270 nan 0.000 0.401 161 A N 4.298 127.106 122.820 -0.021 0.000 1.859 161 A HA -0.179 4.141 4.320 0.000 0.000 0.217 161 A C 0.640 178.215 177.584 -0.015 0.000 1.198 161 A CA 1.455 53.482 52.037 -0.017 0.000 0.629 161 A CB -0.557 18.436 19.000 -0.013 0.000 0.830 161 A HN 0.904 nan 8.150 nan 0.000 0.446 162 N N 0.106 118.797 118.700 -0.014 0.000 2.525 162 N HA 0.444 5.184 4.740 0.000 0.000 0.271 162 N C -0.268 175.233 175.510 -0.014 0.000 1.194 162 N CA 0.612 53.656 53.050 -0.009 0.000 0.964 162 N CB 0.932 39.416 38.487 -0.004 0.000 1.126 162 N HN 0.412 nan 8.380 nan 0.000 0.452 163 A N 1.578 124.395 122.820 -0.005 0.000 2.327 163 A HA 0.282 4.602 4.320 0.000 0.000 0.283 163 A C 1.306 178.894 177.584 0.007 0.000 1.127 163 A CA -0.481 51.554 52.037 -0.003 0.000 0.810 163 A CB 0.373 19.377 19.000 0.007 0.000 1.066 163 A HN 0.763 nan 8.150 nan 0.000 0.492 164 M N 1.246 120.838 119.600 -0.012 0.000 2.159 164 M HA 0.037 4.517 4.480 0.000 0.000 0.263 164 M C 0.860 177.254 176.300 0.156 0.000 1.063 164 M CA 2.145 57.446 55.300 0.001 0.000 1.110 164 M CB -0.155 32.315 32.600 -0.216 0.000 1.374 164 M HN 0.875 nan 8.290 nan 0.000 0.411 165 A N -1.304 121.600 122.820 0.139 0.000 2.566 165 A HA 0.647 4.967 4.320 0.000 0.000 0.290 165 A C -1.009 176.604 177.584 0.049 0.000 1.071 165 A CA -0.854 51.265 52.037 0.137 0.000 0.658 165 A CB 1.013 20.132 19.000 0.198 0.000 1.285 165 A HN 0.050 nan 8.150 nan 0.000 0.427 166 T N 0.749 115.317 114.554 0.023 0.000 2.841 166 T HA 0.589 4.939 4.350 0.000 0.000 0.285 166 T C -0.810 173.873 174.700 -0.029 0.000 0.991 166 T CA -0.385 61.714 62.100 -0.001 0.000 0.966 166 T CB 1.380 70.256 68.868 0.013 0.000 0.962 166 T HN 0.733 nan 8.240 nan 0.000 0.438 167 V N 3.574 123.464 119.914 -0.040 0.000 2.547 167 V HA 0.532 4.652 4.120 0.000 0.000 0.299 167 V C -0.332 175.751 176.094 -0.018 0.000 1.040 167 V CA -0.690 61.580 62.300 -0.049 0.000 0.913 167 V CB 1.857 33.637 31.823 -0.071 0.000 0.992 167 V HN 0.825 nan 8.190 nan 0.000 0.449 168 Q N 2.423 122.217 119.800 -0.010 0.000 2.285 168 Q HA 0.382 4.722 4.340 0.000 0.000 0.269 168 Q C -1.028 174.982 176.000 0.018 0.000 1.030 168 Q CA -0.461 55.348 55.803 0.010 0.000 0.788 168 Q CB 2.781 31.527 28.738 0.014 0.000 1.266 168 Q HN 0.720 nan 8.270 nan 0.000 0.438 169 Q N 3.356 123.182 119.800 0.044 0.000 2.323 169 Q HA 0.205 4.545 4.340 0.000 0.000 0.257 169 Q C -0.197 175.835 176.000 0.053 0.000 1.022 169 Q CA 0.113 55.950 55.803 0.056 0.000 0.919 169 Q CB 0.538 29.351 28.738 0.126 0.000 1.220 169 Q HN 0.740 nan 8.270 nan 0.000 0.427 170 L N 3.053 124.280 121.223 0.007 0.000 2.590 170 L HA 0.090 4.430 4.340 0.000 0.000 0.227 170 L C 1.334 178.168 176.870 -0.060 0.000 1.099 170 L CA -0.240 54.592 54.840 -0.013 0.000 0.872 170 L CB 0.082 42.135 42.059 -0.010 0.000 1.088 170 L HN 0.700 nan 8.230 nan 0.000 0.479 171 D N 1.625 121.970 120.400 -0.091 0.000 1.711 171 D HA -0.040 4.600 4.640 0.000 0.000 0.300 171 D C -1.757 174.388 176.300 -0.258 0.000 1.097 171 D CA 0.191 54.106 54.000 -0.141 0.000 0.964 171 D CB -0.817 39.897 40.800 -0.143 0.000 1.518 171 D HN -0.040 nan 8.370 nan 0.000 0.541 172 P HA 0.023 nan 4.420 nan 0.000 0.260 172 P C -0.406 176.551 177.300 -0.573 0.000 1.172 172 P CA 0.663 63.361 63.100 -0.671 0.000 0.760 172 P CB 0.272 31.210 31.700 -1.270 0.000 0.773 173 I N 3.820 124.228 120.570 -0.269 0.000 2.569 173 I HA 0.353 4.523 4.170 0.000 0.000 0.296 173 I C -0.412 175.704 176.117 -0.002 0.000 1.028 173 I CA -1.526 59.703 61.300 -0.118 0.000 1.082 173 I CB 1.630 39.590 38.000 -0.066 0.000 1.264 173 I HN 0.230 nan 8.210 nan 0.000 0.429 174 Y N 4.995 125.398 120.300 0.172 0.000 2.326 174 Y HA 0.497 5.047 4.550 0.000 0.000 0.324 174 Y C -0.133 175.812 175.900 0.075 0.000 1.291 174 Y CA -0.692 57.492 58.100 0.140 0.000 1.348 174 Y CB 1.583 40.105 38.460 0.102 0.000 1.294 174 Y HN 0.165 nan 8.280 nan 0.000 0.525 175 V N 2.208 122.295 119.914 0.289 0.000 2.498 175 V HA 0.114 4.234 4.120 0.000 0.000 0.283 175 V C -1.383 174.756 176.094 0.075 0.000 1.015 175 V CA -0.997 61.382 62.300 0.131 0.000 0.867 175 V CB 1.232 33.142 31.823 0.146 0.000 1.025 175 V HN 0.675 nan 8.190 nan 0.000 0.441 176 D N 3.579 123.981 120.400 0.004 0.000 2.339 176 D HA 0.384 5.024 4.640 0.000 0.000 0.256 176 D C -0.118 176.160 176.300 -0.037 0.000 1.214 176 D CA 0.368 54.344 54.000 -0.041 0.000 0.877 176 D CB 1.584 42.340 40.800 -0.072 0.000 1.111 176 D HN 0.270 nan 8.370 nan 0.000 0.478 177 V N 2.691 122.593 119.914 -0.021 0.000 2.483 177 V HA 0.479 4.599 4.120 0.000 0.000 0.295 177 V C 0.444 176.537 176.094 -0.000 0.000 1.035 177 V CA -0.571 61.728 62.300 -0.001 0.000 0.896 177 V CB 2.109 33.945 31.823 0.022 0.000 0.986 177 V HN 0.458 nan 8.190 nan 0.000 0.447 178 T N 4.765 119.326 114.554 0.011 0.000 2.815 178 T HA 0.488 4.838 4.350 0.000 0.000 0.289 178 T C -0.649 174.071 174.700 0.034 0.000 1.000 178 T CA -0.503 61.606 62.100 0.015 0.000 0.958 178 T CB 1.090 69.961 68.868 0.004 0.000 0.944 178 T HN 0.564 nan 8.240 nan 0.000 0.442 179 Q N 2.516 122.340 119.800 0.040 0.000 2.399 179 Q HA 0.472 4.812 4.340 0.000 0.000 0.276 179 Q C -2.705 173.318 176.000 0.039 0.000 1.098 179 Q CA -2.616 53.216 55.803 0.049 0.000 0.827 179 Q CB 2.004 30.783 28.738 0.068 0.000 1.386 179 Q HN 0.297 nan 8.270 nan 0.000 0.443 180 P HA 0.050 nan 4.420 nan 0.000 0.271 180 P C 0.699 178.015 177.300 0.026 0.000 1.216 180 P CA 0.266 63.382 63.100 0.027 0.000 0.771 180 P CB 0.796 32.511 31.700 0.024 0.000 0.864 181 S N 2.233 117.945 115.700 0.021 0.000 2.422 181 S HA -0.246 4.224 4.470 0.000 0.000 0.241 181 S C 1.686 176.296 174.600 0.016 0.000 1.076 181 S CA 2.543 60.754 58.200 0.018 0.000 1.066 181 S CB -0.879 62.328 63.200 0.012 0.000 0.890 181 S HN 0.541 nan 8.310 nan 0.000 0.465 182 T N 1.900 116.462 114.554 0.013 0.000 2.595 182 T HA -0.076 4.274 4.350 0.000 0.000 0.264 182 T C 2.095 176.800 174.700 0.009 0.000 1.058 182 T CA 1.626 63.731 62.100 0.008 0.000 1.166 182 T CB -0.986 67.886 68.868 0.008 0.000 0.863 182 T HN 0.596 nan 8.240 nan 0.000 0.415 183 A N 1.955 124.787 122.820 0.020 0.000 1.958 183 A HA -0.093 4.227 4.320 0.000 0.000 0.221 183 A C 2.287 179.891 177.584 0.032 0.000 1.178 183 A CA 1.349 53.403 52.037 0.028 0.000 0.642 183 A CB -0.974 18.052 19.000 0.043 0.000 0.816 183 A HN 0.448 nan 8.150 nan 0.000 0.453 184 L N -0.588 120.661 121.223 0.044 0.000 2.079 184 L HA -0.146 4.194 4.340 0.000 0.000 0.210 184 L C 2.266 179.127 176.870 -0.015 0.000 1.081 184 L CA 1.885 56.761 54.840 0.061 0.000 0.752 184 L CB -0.733 41.370 42.059 0.074 0.000 0.896 184 L HN 0.483 nan 8.230 nan 0.000 0.433 185 L N -0.695 120.513 121.223 -0.025 0.000 2.044 185 L HA -0.161 4.179 4.340 0.000 0.000 0.205 185 L C 2.852 179.672 176.870 -0.083 0.000 1.075 185 L CA 0.720 55.525 54.840 -0.058 0.000 0.747 185 L CB -0.626 41.412 42.059 -0.034 0.000 0.903 185 L HN 0.268 nan 8.230 nan 0.000 0.435 186 R N 1.079 121.548 120.500 -0.051 0.000 2.112 186 R HA -0.221 4.119 4.340 0.000 0.000 0.242 186 R C 2.144 178.392 176.300 -0.088 0.000 1.137 186 R CA 1.995 58.065 56.100 -0.050 0.000 0.944 186 R CB -0.884 29.404 30.300 -0.019 0.000 0.857 186 R HN 0.355 nan 8.270 nan 0.000 0.435 187 L N 0.354 121.517 121.223 -0.099 0.000 2.083 187 L HA -0.138 4.202 4.340 0.000 0.000 0.209 187 L C 2.872 179.477 176.870 -0.441 0.000 1.083 187 L CA 1.242 55.977 54.840 -0.174 0.000 0.752 187 L CB -0.521 41.514 42.059 -0.041 0.000 0.899 187 L HN 0.177 nan 8.230 nan 0.000 0.433 188 R N 0.288 120.495 120.500 -0.488 0.000 2.127 188 R HA -0.146 4.194 4.340 0.000 0.000 0.238 188 R C 2.416 178.531 176.300 -0.308 0.000 1.134 188 R CA 1.283 57.060 56.100 -0.539 0.000 0.975 188 R CB -0.276 29.830 30.300 -0.324 0.000 0.865 188 R HN 0.442 nan 8.270 nan 0.000 0.447 189 R N 0.716 121.098 120.500 -0.198 0.000 2.055 189 R HA -0.089 4.251 4.340 0.000 0.000 0.228 189 R C 2.222 178.456 176.300 -0.111 0.000 1.143 189 R CA 1.427 57.454 56.100 -0.122 0.000 0.945 189 R CB -0.281 29.970 30.300 -0.082 0.000 0.841 189 R HN 0.327 nan 8.270 nan 0.000 0.429 190 E N 1.194 121.330 120.200 -0.107 0.000 2.147 190 E HA -0.250 4.100 4.350 0.000 0.000 0.199 190 E C 1.989 178.546 176.600 -0.072 0.000 1.005 190 E CA 1.080 57.438 56.400 -0.070 0.000 0.810 190 E CB -0.290 29.380 29.700 -0.051 0.000 0.736 190 E HN 0.226 nan 8.360 nan 0.000 0.460 191 L N 0.969 122.111 121.223 -0.135 0.000 2.046 191 L HA -0.133 4.207 4.340 0.000 0.000 0.208 191 L C 2.262 179.099 176.870 -0.055 0.000 1.077 191 L CA 2.195 56.979 54.840 -0.093 0.000 0.747 191 L CB -0.876 41.056 42.059 -0.212 0.000 0.896 191 L HN 0.097 nan 8.230 nan 0.000 0.432 192 A N -0.303 122.471 122.820 -0.078 0.000 1.930 192 A HA -0.112 4.208 4.320 0.000 0.000 0.215 192 A C 2.065 179.630 177.584 -0.031 0.000 1.176 192 A CA 1.202 53.211 52.037 -0.047 0.000 0.632 192 A CB -0.653 18.314 19.000 -0.054 0.000 0.819 192 A HN 0.659 nan 8.150 nan 0.000 0.445 193 S N -0.726 114.952 115.700 -0.036 0.000 2.840 193 S HA 0.370 4.840 4.470 0.000 0.000 0.235 193 S C 1.381 175.973 174.600 -0.014 0.000 0.968 193 S CA 0.834 59.020 58.200 -0.024 0.000 1.026 193 S CB -1.008 62.176 63.200 -0.026 0.000 0.788 193 S HN 1.762 nan 8.310 nan 0.000 0.487 194 G N 1.515 110.309 108.800 -0.010 0.000 2.262 194 G HA2 -0.464 3.496 3.960 0.000 0.000 0.269 194 G HA3 -0.464 3.496 3.960 0.000 0.000 0.269 194 G C 0.753 175.655 174.900 0.004 0.000 0.984 194 G CA 0.883 45.983 45.100 0.000 0.000 0.649 194 G HN 0.637 nan 8.290 nan 0.000 0.548 195 Q N -1.187 118.612 119.800 -0.002 0.000 2.508 195 Q HA 0.201 4.541 4.340 0.000 0.000 0.214 195 Q C 0.282 176.290 176.000 0.014 0.000 0.979 195 Q CA 0.515 56.320 55.803 0.003 0.000 0.911 195 Q CB -0.068 28.667 28.738 -0.005 0.000 0.969 195 Q HN 0.481 nan 8.270 nan 0.000 0.504 196 L N 0.514 121.749 121.223 0.020 0.000 2.365 196 L HA 0.272 4.612 4.340 0.000 0.000 0.273 196 L C -0.697 176.203 176.870 0.051 0.000 1.000 196 L CA -0.408 54.460 54.840 0.045 0.000 0.819 196 L CB 2.033 44.130 42.059 0.063 0.000 1.284 196 L HN -0.043 nan 8.230 nan 0.000 0.418 197 E N 4.332 124.565 120.200 0.055 0.000 2.161 197 E HA 0.041 4.391 4.350 0.000 0.000 0.263 197 E C -0.182 176.450 176.600 0.054 0.000 1.185 197 E CA -0.455 55.973 56.400 0.046 0.000 0.938 197 E CB 0.290 30.013 29.700 0.039 0.000 1.023 197 E HN 0.286 nan 8.360 nan 0.000 0.433 198 R N 2.129 122.657 120.500 0.047 0.000 2.740 198 R HA -0.043 4.297 4.340 0.000 0.000 0.263 198 R C 0.219 176.541 176.300 0.036 0.000 0.997 198 R CA 0.903 57.033 56.100 0.050 0.000 1.108 198 R CB 0.798 31.120 30.300 0.036 0.000 0.969 198 R HN 0.682 nan 8.270 nan 0.000 0.431 199 A N 0.040 122.881 122.820 0.034 0.000 2.664 199 A HA 0.373 4.693 4.320 0.000 0.000 0.222 199 A C 0.421 178.009 177.584 0.008 0.000 1.320 199 A CA 0.677 52.718 52.037 0.007 0.000 1.029 199 A CB 0.835 19.825 19.000 -0.017 0.000 1.318 199 A HN 0.841 nan 8.150 nan 0.000 0.589 200 G N -0.467 108.350 108.800 0.027 0.000 2.356 200 G HA2 0.338 4.298 3.960 0.000 0.000 0.300 200 G HA3 0.338 4.298 3.960 0.000 0.000 0.300 200 G C -2.183 172.746 174.900 0.048 0.000 1.331 200 G CA -0.622 44.495 45.100 0.028 0.000 0.905 200 G HN -0.010 nan 8.290 nan 0.000 0.587 201 D N 1.422 121.848 120.400 0.043 0.000 2.472 201 D HA 0.133 4.773 4.640 0.000 0.000 0.248 201 D C 0.916 177.266 176.300 0.083 0.000 1.174 201 D CA 0.601 54.633 54.000 0.053 0.000 0.883 201 D CB 0.538 41.361 40.800 0.039 0.000 1.149 201 D HN 0.519 nan 8.370 nan 0.000 0.488 202 N N 0.043 118.816 118.700 0.122 0.000 2.800 202 N HA -0.203 4.537 4.740 0.000 0.000 0.250 202 N C -0.812 174.895 175.510 0.327 0.000 1.078 202 N CA 1.097 54.282 53.050 0.226 0.000 0.804 202 N CB -0.682 37.904 38.487 0.166 0.000 1.135 202 N HN 0.593 nan 8.380 nan 0.000 0.565 203 A N -0.358 122.586 122.820 0.207 0.000 2.374 203 A HA 0.848 5.168 4.320 0.000 0.000 0.305 203 A C -0.336 177.319 177.584 0.117 0.000 1.053 203 A CA 0.170 52.252 52.037 0.074 0.000 0.726 203 A CB 1.844 20.837 19.000 -0.011 0.000 1.229 203 A HN 0.369 nan 8.150 nan 0.000 0.431 204 A N 2.245 125.112 122.820 0.078 0.000 2.337 204 A HA 0.688 5.008 4.320 0.000 0.000 0.329 204 A C -0.079 177.504 177.584 -0.002 0.000 1.146 204 A CA -0.698 51.410 52.037 0.118 0.000 0.800 204 A CB 0.660 19.831 19.000 0.284 0.000 1.220 204 A HN 0.776 nan 8.150 nan 0.000 0.472 205 K N 0.604 121.009 120.400 0.008 0.000 2.382 205 K HA 0.434 4.754 4.320 0.000 0.000 0.275 205 K C -0.721 175.872 176.600 -0.012 0.000 1.009 205 K CA 0.161 56.432 56.287 -0.026 0.000 0.970 205 K CB 0.711 33.209 32.500 -0.004 0.000 0.934 205 K HN 0.410 nan 8.250 nan 0.000 0.479 206 V N 1.010 120.897 119.914 -0.044 0.000 3.114 206 V HA 0.265 4.385 4.120 0.000 0.000 0.308 206 V C -0.697 175.490 176.094 0.155 0.000 1.168 206 V CA -0.963 61.361 62.300 0.041 0.000 1.015 206 V CB 2.493 34.337 31.823 0.035 0.000 1.050 206 V HN 0.778 nan 8.190 nan 0.000 0.433 207 S N 1.918 117.772 115.700 0.257 0.000 2.621 207 S HA 0.818 5.288 4.470 0.000 0.000 0.302 207 S C -1.064 173.760 174.600 0.373 0.000 1.093 207 S CA -0.463 57.942 58.200 0.342 0.000 1.017 207 S CB 1.809 65.124 63.200 0.193 0.000 1.077 207 S HN 0.537 nan 8.310 nan 0.000 0.517 208 L N 2.375 123.755 121.223 0.263 0.000 2.329 208 L HA 0.596 4.936 4.340 0.000 0.000 0.279 208 L C -0.572 176.314 176.870 0.025 0.000 1.014 208 L CA -0.214 54.594 54.840 -0.054 0.000 0.814 208 L CB 1.296 42.917 42.059 -0.730 0.000 1.257 208 L HN 0.634 nan 8.230 nan 0.000 0.424 209 K N 5.996 126.415 120.400 0.031 0.000 2.572 209 K HA 0.454 4.774 4.320 0.000 0.000 0.244 209 K C -1.077 175.559 176.600 0.060 0.000 0.965 209 K CA -0.569 55.762 56.287 0.073 0.000 0.943 209 K CB 0.589 33.157 32.500 0.113 0.000 1.154 209 K HN 0.679 nan 8.250 nan 0.000 0.447 210 L N 3.298 124.537 121.223 0.026 0.000 2.503 210 L HA -0.039 4.301 4.340 0.000 0.000 0.287 210 L C 1.700 178.602 176.870 0.054 0.000 1.252 210 L CA 0.209 55.055 54.840 0.010 0.000 0.835 210 L CB 0.313 42.381 42.059 0.014 0.000 1.099 210 L HN 0.747 nan 8.230 nan 0.000 0.516 211 E N -0.456 119.772 120.200 0.047 0.000 2.472 211 E HA -0.228 4.122 4.350 0.000 0.000 0.200 211 E C 0.883 177.511 176.600 0.047 0.000 1.046 211 E CA 0.894 57.332 56.400 0.064 0.000 0.871 211 E CB -0.077 29.651 29.700 0.047 0.000 0.806 211 E HN 0.741 nan 8.360 nan 0.000 0.533 212 D N 0.501 120.924 120.400 0.039 0.000 2.144 212 D HA -0.088 4.552 4.640 0.000 0.000 0.200 212 D C 1.573 177.893 176.300 0.034 0.000 0.978 212 D CA 2.192 56.210 54.000 0.030 0.000 0.833 212 D CB 0.077 40.894 40.800 0.029 0.000 0.961 212 D HN 0.377 nan 8.370 nan 0.000 0.470 213 G N -0.649 108.179 108.800 0.047 0.000 2.391 213 G HA2 -0.221 3.739 3.960 0.000 0.000 0.204 213 G HA3 -0.221 3.739 3.960 0.000 0.000 0.204 213 G C 0.474 175.401 174.900 0.044 0.000 1.012 213 G CA 0.477 45.604 45.100 0.045 0.000 0.651 213 G HN 0.648 nan 8.290 nan 0.000 0.494 214 S N 0.910 116.634 115.700 0.041 0.000 2.572 214 S HA 0.474 4.944 4.470 0.000 0.000 0.262 214 S C -0.018 174.615 174.600 0.055 0.000 1.375 214 S CA 0.268 58.493 58.200 0.042 0.000 0.996 214 S CB 0.979 64.204 63.200 0.041 0.000 0.892 214 S HN 0.437 nan 8.310 nan 0.000 0.562 215 Q N 1.022 120.854 119.800 0.054 0.000 2.368 215 Q HA 0.251 4.591 4.340 0.000 0.000 0.263 215 Q C -1.236 174.816 176.000 0.087 0.000 1.009 215 Q CA -0.444 55.401 55.803 0.069 0.000 0.818 215 Q CB 1.245 30.012 28.738 0.049 0.000 1.239 215 Q HN 0.769 nan 8.270 nan 0.000 0.464 216 Y N 6.565 126.851 120.300 -0.023 0.000 2.745 216 Y HA -0.052 4.498 4.550 0.000 0.000 0.335 216 Y C -1.148 174.758 175.900 0.010 0.000 1.212 216 Y CA -1.012 57.068 58.100 -0.033 0.000 1.535 216 Y CB 0.551 38.949 38.460 -0.105 0.000 1.220 216 Y HN 0.506 nan 8.280 nan 0.000 0.531 217 P HA -0.251 nan 4.420 nan 0.000 0.217 217 P C 0.123 177.260 177.300 -0.272 0.000 1.158 217 P CA 1.589 64.498 63.100 -0.318 0.000 0.887 217 P CB 0.275 31.772 31.700 -0.338 0.000 0.792 218 L N -0.350 120.584 121.223 -0.482 0.000 2.469 218 L HA 0.311 4.651 4.340 0.000 0.000 0.253 218 L C 0.995 178.021 176.870 0.260 0.000 1.143 218 L CA -0.724 54.065 54.840 -0.085 0.000 0.804 218 L CB 0.296 42.338 42.059 -0.028 0.000 1.214 218 L HN 0.064 nan 8.230 nan 0.000 0.476 219 E N -0.739 119.609 120.200 0.248 0.000 2.408 219 E HA 0.782 5.132 4.350 0.000 0.000 0.275 219 E C -0.919 175.677 176.600 -0.007 0.000 0.935 219 E CA -0.979 55.583 56.400 0.270 0.000 0.775 219 E CB 2.280 32.069 29.700 0.149 0.000 1.277 219 E HN 0.622 nan 8.360 nan 0.000 0.455 220 G N 0.547 109.085 108.800 -0.437 0.000 2.788 220 G HA2 0.440 4.400 3.960 0.000 0.000 0.293 220 G HA3 0.440 4.400 3.960 0.000 0.000 0.293 220 G C -0.997 173.590 174.900 -0.521 0.000 1.392 220 G CA -1.206 43.562 45.100 -0.553 0.000 0.810 220 G HN 0.392 nan 8.290 nan 0.000 0.508 221 R N -1.087 119.195 120.500 -0.363 0.000 2.694 221 R HA 0.349 4.689 4.340 0.000 0.000 0.268 221 R C -0.889 175.240 176.300 -0.286 0.000 1.061 221 R CA -0.288 55.663 56.100 -0.248 0.000 1.133 221 R CB 0.781 30.995 30.300 -0.145 0.000 1.020 221 R HN 0.253 nan 8.270 nan 0.000 0.475 222 L N 2.561 123.623 121.223 -0.268 0.000 2.470 222 L HA 0.225 4.565 4.340 0.000 0.000 0.253 222 L C -0.786 175.765 176.870 -0.532 0.000 1.163 222 L CA -0.297 54.334 54.840 -0.349 0.000 0.932 222 L CB 0.978 42.818 42.059 -0.365 0.000 1.213 222 L HN 0.423 nan 8.230 nan 0.000 0.485 223 E N 2.527 122.539 120.200 -0.314 0.000 2.452 223 E HA -0.023 4.327 4.350 0.000 0.000 0.261 223 E C 0.260 176.649 176.600 -0.352 0.000 0.987 223 E CA 0.580 56.836 56.400 -0.240 0.000 0.926 223 E CB 0.501 30.152 29.700 -0.081 0.000 0.934 223 E HN 0.550 nan 8.360 nan 0.000 0.452 224 F N 0.156 120.107 119.950 0.002 0.000 2.749 224 F HA -0.032 4.495 4.527 0.000 0.000 0.300 224 F C 1.521 177.317 175.800 -0.007 0.000 1.103 224 F CA -0.216 57.783 58.000 -0.001 0.000 1.342 224 F CB 0.424 39.425 39.000 0.001 0.000 1.098 224 F HN 0.192 nan 8.300 nan 0.000 0.586 225 S N 1.577 117.349 115.700 0.120 0.000 2.516 225 S HA 0.081 4.551 4.470 0.000 0.000 0.282 225 S C -0.047 174.571 174.600 0.030 0.000 1.286 225 S CA -0.915 57.325 58.200 0.067 0.000 1.066 225 S CB 0.222 63.442 63.200 0.034 0.000 0.884 225 S HN 0.365 nan 8.310 nan 0.000 0.491 226 E N 2.772 122.989 120.200 0.029 0.000 2.398 226 E HA 0.264 4.614 4.350 0.000 0.000 0.263 226 E C 0.177 176.762 176.600 -0.026 0.000 1.046 226 E CA -0.680 55.723 56.400 0.006 0.000 0.908 226 E CB 0.650 30.357 29.700 0.011 0.000 0.963 226 E HN 0.304 nan 8.360 nan 0.000 0.431 227 V N 1.185 121.071 119.914 -0.047 0.000 3.212 227 V HA 0.153 4.273 4.120 0.000 0.000 0.244 227 V C 0.249 176.308 176.094 -0.059 0.000 1.151 227 V CA 0.908 63.164 62.300 -0.074 0.000 1.119 227 V CB -0.172 31.577 31.823 -0.123 0.000 0.838 227 V HN 0.862 nan 8.190 nan 0.000 0.470 228 S N -1.006 114.667 115.700 -0.045 0.000 2.567 228 S HA 0.708 5.178 4.470 0.000 0.000 0.270 228 S C -1.428 173.158 174.600 -0.023 0.000 1.152 228 S CA -0.627 57.552 58.200 -0.036 0.000 0.835 228 S CB 2.323 65.497 63.200 -0.044 0.000 1.115 228 S HN -0.005 nan 8.310 nan 0.000 0.459 229 V N 1.570 121.473 119.914 -0.017 0.000 2.524 229 V HA 0.416 4.536 4.120 0.000 0.000 0.297 229 V C -1.187 174.902 176.094 -0.009 0.000 1.035 229 V CA -0.734 61.560 62.300 -0.010 0.000 0.867 229 V CB 1.796 33.616 31.823 -0.005 0.000 1.004 229 V HN 0.983 nan 8.190 nan 0.000 0.426 230 D N 4.011 124.407 120.400 -0.007 0.000 2.498 230 D HA 0.104 4.744 4.640 0.000 0.000 0.229 230 D C 1.156 177.454 176.300 -0.003 0.000 1.188 230 D CA 0.081 54.078 54.000 -0.006 0.000 1.028 230 D CB 0.988 41.786 40.800 -0.004 0.000 1.087 230 D HN 0.641 nan 8.370 nan 0.000 0.510 231 E N 0.812 121.010 120.200 -0.004 0.000 2.333 231 E HA -0.166 4.184 4.350 0.000 0.000 0.200 231 E C 1.965 178.565 176.600 -0.001 0.000 1.010 231 E CA 0.619 57.018 56.400 -0.002 0.000 0.841 231 E CB 0.136 29.834 29.700 -0.003 0.000 0.757 231 E HN 0.442 nan 8.360 nan 0.000 0.508 232 G N -0.031 108.768 108.800 -0.001 0.000 2.572 232 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 232 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 232 G C 1.341 176.242 174.900 0.002 0.000 1.133 232 G CA 0.848 45.948 45.100 0.001 0.000 0.791 232 G HN 0.171 nan 8.290 nan 0.000 0.538 233 T N -1.230 113.326 114.554 0.003 0.000 2.954 233 T HA 0.366 4.716 4.350 0.000 0.000 0.252 233 T C 1.909 176.613 174.700 0.006 0.000 0.983 233 T CA 0.874 62.977 62.100 0.005 0.000 0.941 233 T CB 0.660 69.531 68.868 0.007 0.000 1.141 233 T HN 0.814 nan 8.240 nan 0.000 0.500 234 G N 2.437 111.239 108.800 0.004 0.000 2.267 234 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 234 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 234 G C 0.478 175.383 174.900 0.007 0.000 0.998 234 G CA 0.377 45.480 45.100 0.005 0.000 0.620 234 G HN 0.969 nan 8.290 nan 0.000 0.529 235 S N -0.062 115.643 115.700 0.008 0.000 2.562 235 S HA 0.633 5.103 4.470 0.000 0.000 0.281 235 S C 0.423 175.028 174.600 0.009 0.000 1.333 235 S CA -0.020 58.187 58.200 0.011 0.000 1.052 235 S CB 2.346 65.554 63.200 0.013 0.000 0.884 235 S HN 1.098 nan 8.310 nan 0.000 0.506 236 V N 1.921 121.843 119.914 0.014 0.000 3.096 236 V HA 0.641 4.761 4.120 0.000 0.000 0.319 236 V C 0.351 176.449 176.094 0.007 0.000 1.082 236 V CA -0.777 61.529 62.300 0.011 0.000 1.022 236 V CB 1.914 33.751 31.823 0.023 0.000 1.103 236 V HN 1.034 nan 8.190 nan 0.000 0.455 237 T N 3.585 118.135 114.554 -0.006 0.000 2.890 237 T HA 0.635 4.985 4.350 0.000 0.000 0.295 237 T C -0.517 174.163 174.700 -0.035 0.000 0.993 237 T CA -0.165 61.922 62.100 -0.022 0.000 0.979 237 T CB 0.710 69.554 68.868 -0.039 0.000 0.967 237 T HN 0.622 nan 8.240 nan 0.000 0.441 238 I N 0.264 120.815 120.570 -0.032 0.000 2.910 238 I HA 0.775 4.945 4.170 0.000 0.000 0.310 238 I C -0.479 175.587 176.117 -0.084 0.000 1.043 238 I CA -1.501 59.765 61.300 -0.057 0.000 1.053 238 I CB 2.003 39.980 38.000 -0.038 0.000 1.242 238 I HN 0.261 nan 8.210 nan 0.000 0.452 239 R N 1.962 122.394 120.500 -0.113 0.000 2.562 239 R HA 0.782 5.122 4.340 0.000 0.000 0.298 239 R C -0.917 175.376 176.300 -0.012 0.000 0.961 239 R CA -0.789 55.260 56.100 -0.085 0.000 0.881 239 R CB 2.177 32.333 30.300 -0.241 0.000 1.159 239 R HN 0.876 nan 8.270 nan 0.000 0.450 240 A N 2.306 125.179 122.820 0.089 0.000 2.324 240 A HA 0.599 4.919 4.320 0.000 0.000 0.330 240 A C -0.676 177.017 177.584 0.181 0.000 1.165 240 A CA -0.615 51.464 52.037 0.071 0.000 0.813 240 A CB 1.325 20.446 19.000 0.201 0.000 1.197 240 A HN 0.437 nan 8.150 nan 0.000 0.484 241 V N 2.776 122.667 119.914 -0.038 0.000 2.349 241 V HA 0.412 4.532 4.120 0.000 0.000 0.284 241 V C -1.179 174.780 176.094 -0.225 0.000 1.014 241 V CA -0.163 62.136 62.300 -0.002 0.000 0.826 241 V CB 0.186 32.029 31.823 0.033 0.000 1.009 241 V HN 0.693 nan 8.190 nan 0.000 0.431 242 F N 5.294 125.207 119.950 -0.061 0.000 2.458 242 F HA 0.640 5.167 4.527 0.000 0.000 0.330 242 F C -2.198 173.559 175.800 -0.071 0.000 1.082 242 F CA -2.806 55.168 58.000 -0.043 0.000 0.995 242 F CB 1.615 40.569 39.000 -0.076 0.000 1.170 242 F HN 0.272 nan 8.300 nan 0.000 0.478 243 P HA 0.157 nan 4.420 nan 0.000 0.275 243 P C -0.740 176.663 177.300 0.172 0.000 1.227 243 P CA -0.146 63.000 63.100 0.076 0.000 0.781 243 P CB 0.571 32.311 31.700 0.067 0.000 0.906 244 N N 2.458 121.197 118.700 0.065 0.000 2.672 244 N HA 0.233 4.973 4.740 0.000 0.000 0.295 244 N C -2.622 172.920 175.510 0.053 0.000 1.924 244 N CA -2.081 51.029 53.050 0.100 0.000 0.851 244 N CB 0.397 38.884 38.487 0.000 0.000 1.281 244 N HN 0.165 nan 8.380 nan 0.000 0.494 245 P HA 0.278 nan 4.420 nan 0.000 0.289 245 P C -0.239 177.083 177.300 0.037 0.000 1.299 245 P CA 0.114 63.226 63.100 0.020 0.000 0.766 245 P CB 0.731 32.435 31.700 0.007 0.000 1.226 246 N N -1.540 117.172 118.700 0.020 0.000 2.932 246 N HA -0.251 4.489 4.740 0.000 0.000 0.227 246 N C 0.448 175.976 175.510 0.031 0.000 0.854 246 N CA 1.401 54.465 53.050 0.024 0.000 1.064 246 N CB -2.162 36.342 38.487 0.028 0.000 1.029 246 N HN 0.702 nan 8.380 nan 0.000 0.619 247 N N 0.911 119.631 118.700 0.033 0.000 2.735 247 N HA -0.201 4.539 4.740 0.000 0.000 0.248 247 N C 0.424 175.954 175.510 0.033 0.000 1.083 247 N CA 1.401 54.465 53.050 0.024 0.000 0.703 247 N CB -0.649 37.845 38.487 0.012 0.000 1.005 247 N HN 0.651 nan 8.380 nan 0.000 0.550 248 E N -0.271 119.971 120.200 0.069 0.000 2.072 248 E HA -0.028 4.322 4.350 0.000 0.000 0.191 248 E C 0.605 177.222 176.600 0.029 0.000 0.985 248 E CA 0.690 57.139 56.400 0.081 0.000 0.801 248 E CB 0.157 29.968 29.700 0.184 0.000 0.750 248 E HN 0.441 nan 8.360 nan 0.000 0.452 249 L N 1.951 123.160 121.223 -0.023 0.000 2.326 249 L HA 0.314 4.654 4.340 0.000 0.000 0.278 249 L C -0.203 176.624 176.870 -0.071 0.000 1.092 249 L CA -0.244 54.526 54.840 -0.117 0.000 0.810 249 L CB 0.670 42.563 42.059 -0.277 0.000 1.153 249 L HN 0.021 nan 8.230 nan 0.000 0.439 250 L N 3.709 124.895 121.223 -0.063 0.000 2.371 250 L HA 0.549 4.889 4.340 0.000 0.000 0.262 250 L C -2.407 174.438 176.870 -0.041 0.000 1.006 250 L CA -2.171 52.648 54.840 -0.036 0.000 0.818 250 L CB 2.402 44.452 42.059 -0.014 0.000 1.354 250 L HN 0.304 nan 8.230 nan 0.000 0.415 251 P HA 0.116 nan 4.420 nan 0.000 0.266 251 P C 0.618 177.894 177.300 -0.041 0.000 1.195 251 P CA 0.736 63.818 63.100 -0.031 0.000 0.768 251 P CB 0.695 32.388 31.700 -0.011 0.000 0.838 252 G N 1.479 110.229 108.800 -0.085 0.000 2.194 252 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 252 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 252 G C 0.174 175.004 174.900 -0.117 0.000 0.987 252 G CA -0.339 44.695 45.100 -0.109 0.000 0.635 252 G HN 0.444 nan 8.290 nan 0.000 0.520 253 M N 0.637 120.191 119.600 -0.077 0.000 2.239 253 M HA 0.461 4.941 4.480 0.000 0.000 0.348 253 M C -0.295 175.961 176.300 -0.072 0.000 1.239 253 M CA 0.206 55.512 55.300 0.009 0.000 1.114 253 M CB 0.218 32.796 32.600 -0.037 0.000 1.641 253 M HN 0.045 nan 8.290 nan 0.000 0.453 254 F N 3.361 123.252 119.950 -0.098 0.000 2.377 254 F HA 0.376 4.903 4.527 -0.000 0.000 0.360 254 F C 0.433 176.110 175.800 -0.204 0.000 1.147 254 F CA -0.786 57.131 58.000 -0.138 0.000 1.170 254 F CB -0.092 38.841 39.000 -0.112 0.000 1.339 254 F HN 0.311 nan 8.300 nan 0.000 0.552 255 V N -0.026 119.803 119.914 -0.143 0.000 3.352 255 V HA 0.645 4.765 4.120 0.000 0.000 0.299 255 V C -0.684 175.179 176.094 -0.385 0.000 1.228 255 V CA -0.660 61.520 62.300 -0.200 0.000 1.017 255 V CB 2.102 33.817 31.823 -0.180 0.000 1.237 255 V HN 0.534 nan 8.190 nan 0.000 0.472 256 H N 0.060 119.123 119.070 -0.011 0.000 2.934 256 H HA 0.742 5.298 4.556 0.000 0.000 0.340 256 H C -0.254 175.092 175.328 0.030 0.000 1.008 256 H CA 0.235 56.294 56.048 0.020 0.000 1.317 256 H CB 1.661 31.442 29.762 0.032 0.000 1.670 256 H HN 1.150 nan 8.280 nan 0.000 0.516 257 A N 3.137 126.070 122.820 0.190 0.000 2.302 257 A HA 0.531 4.851 4.320 0.000 0.000 0.285 257 A C -0.235 177.453 177.584 0.174 0.000 1.105 257 A CA -0.497 51.661 52.037 0.202 0.000 0.816 257 A CB 0.797 19.915 19.000 0.196 0.000 1.067 257 A HN 0.718 nan 8.150 nan 0.000 0.489 258 Q N 0.563 120.465 119.800 0.170 0.000 2.347 258 Q HA 0.677 5.017 4.340 0.000 0.000 0.271 258 Q C -1.215 174.851 176.000 0.110 0.000 1.064 258 Q CA -0.339 55.537 55.803 0.123 0.000 0.800 258 Q CB 2.418 31.221 28.738 0.108 0.000 1.304 258 Q HN 0.697 nan 8.270 nan 0.000 0.438 259 L N 0.000 121.278 121.223 0.092 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.893 54.840 0.088 0.000 0.813 259 L CB 0.000 42.123 42.059 0.106 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502