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_K 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 0.000 174.729 174.700 0.048 0.000 1.109 29 T CA 0.000 62.124 62.100 0.040 0.000 1.349 29 T CB 0.000 68.901 68.868 0.055 0.000 0.612 30 E N 2.527 122.745 120.200 0.031 0.000 2.145 30 E HA 0.502 4.852 4.350 -0.000 0.000 0.270 30 E C -0.667 175.991 176.600 0.096 0.000 0.906 30 E CA -0.687 55.736 56.400 0.038 0.000 0.761 30 E CB 1.310 30.963 29.700 -0.079 0.000 1.116 30 E HN 0.446 nan 8.360 nan 0.000 0.408 31 L N 6.050 127.365 121.223 0.155 0.000 2.265 31 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 31 L C -2.087 174.927 176.870 0.239 0.000 1.033 31 L CA -2.151 52.789 54.840 0.167 0.000 0.814 31 L CB 0.856 42.986 42.059 0.119 0.000 1.203 31 L HN 0.282 nan 8.230 nan 0.000 0.423 32 P HA 0.335 nan 4.420 nan 0.000 0.275 32 P C -0.325 176.970 177.300 -0.008 0.000 1.228 32 P CA 0.033 63.194 63.100 0.101 0.000 0.786 32 P CB 1.974 33.760 31.700 0.143 0.000 0.927 33 G N 1.764 110.500 108.800 -0.107 0.000 2.550 33 G HA2 0.512 4.472 3.960 -0.000 0.000 0.293 33 G HA3 0.512 4.472 3.960 -0.000 0.000 0.293 33 G C -1.487 173.305 174.900 -0.181 0.000 1.402 33 G CA -0.668 44.372 45.100 -0.100 0.000 0.784 33 G HN 0.333 nan 8.290 nan 0.000 0.482 34 R N 0.244 120.629 120.500 -0.191 0.000 2.670 34 R HA 0.632 4.972 4.340 -0.000 0.000 0.289 34 R C -0.025 176.182 176.300 -0.155 0.000 0.965 34 R CA -0.590 55.345 56.100 -0.275 0.000 0.899 34 R CB 1.423 31.510 30.300 -0.356 0.000 1.173 34 R HN 0.845 nan 8.270 nan 0.000 0.456 35 T N 0.076 114.540 114.554 -0.150 0.000 2.910 35 T HA 0.467 4.817 4.350 -0.000 0.000 0.293 35 T C 0.170 174.847 174.700 -0.038 0.000 1.015 35 T CA -0.694 61.361 62.100 -0.076 0.000 1.094 35 T CB 0.887 69.692 68.868 -0.106 0.000 0.968 35 T HN 0.315 nan 8.240 nan 0.000 0.521 36 N N -0.038 118.687 118.700 0.043 0.000 2.329 36 N HA 0.536 5.276 4.740 -0.000 0.000 0.282 36 N C -0.545 175.033 175.510 0.114 0.000 1.198 36 N CA -0.651 52.439 53.050 0.067 0.000 0.790 36 N CB 2.180 40.718 38.487 0.085 0.000 1.579 36 N HN 0.977 nan 8.380 nan 0.000 0.475 37 A N 0.571 123.442 122.820 0.084 0.000 2.547 37 A HA 0.039 4.359 4.320 -0.000 0.000 0.233 37 A C 0.807 178.482 177.584 0.150 0.000 1.067 37 A CA 0.209 52.299 52.037 0.088 0.000 0.763 37 A CB -0.156 18.882 19.000 0.063 0.000 1.007 37 A HN 0.708 nan 8.150 nan 0.000 0.506 38 F N 0.440 120.311 119.950 -0.131 0.000 2.293 38 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 38 F C 1.192 176.963 175.800 -0.049 0.000 1.089 38 F CA 1.484 59.297 58.000 -0.311 0.000 1.377 38 F CB 0.084 38.856 39.000 -0.379 0.000 1.051 38 F HN 0.633 nan 8.300 nan 0.000 0.511 39 R N -0.229 120.341 120.500 0.116 0.000 2.663 39 R HA 0.567 4.907 4.340 -0.000 0.000 0.267 39 R C -2.030 174.296 176.300 0.045 0.000 1.038 39 R CA -0.595 55.532 56.100 0.045 0.000 0.886 39 R CB 1.723 32.062 30.300 0.064 0.000 1.249 39 R HN 0.004 nan 8.270 nan 0.000 0.463 40 I N 2.131 122.714 120.570 0.021 0.000 2.586 40 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 40 I C -0.838 175.281 176.117 0.004 0.000 1.147 40 I CA -0.694 60.615 61.300 0.014 0.000 1.047 40 I CB 2.136 40.144 38.000 0.014 0.000 1.244 40 I HN 0.728 nan 8.210 nan 0.000 0.429 41 A N 5.224 128.044 122.820 -0.001 0.000 2.386 41 A HA 0.854 5.174 4.320 -0.000 0.000 0.308 41 A C -0.933 176.647 177.584 -0.006 0.000 1.128 41 A CA -0.566 51.468 52.037 -0.004 0.000 0.789 41 A CB 1.704 20.700 19.000 -0.007 0.000 1.325 41 A HN 0.708 nan 8.150 nan 0.000 0.437 42 E N -0.091 120.107 120.200 -0.003 0.000 2.212 42 E HA 0.539 4.889 4.350 -0.000 0.000 0.268 42 E C -1.324 175.279 176.600 0.004 0.000 0.902 42 E CA -0.803 55.597 56.400 0.000 0.000 0.779 42 E CB 2.252 31.952 29.700 0.000 0.000 1.172 42 E HN 0.389 nan 8.360 nan 0.000 0.409 43 V N 2.876 122.798 119.914 0.013 0.000 2.435 43 V HA 0.551 4.671 4.120 -0.000 0.000 0.290 43 V C -0.013 176.086 176.094 0.009 0.000 1.030 43 V CA -0.619 61.699 62.300 0.030 0.000 0.881 43 V CB 1.102 32.972 31.823 0.078 0.000 0.983 43 V HN 0.625 nan 8.190 nan 0.000 0.445 44 R N 4.043 124.541 120.500 -0.004 0.000 2.739 44 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 44 R C -2.947 173.326 176.300 -0.044 0.000 1.010 44 R CA -1.547 54.531 56.100 -0.037 0.000 0.897 44 R CB 2.794 33.075 30.300 -0.031 0.000 1.236 44 R HN 0.514 nan 8.270 nan 0.000 0.466 45 P HA 0.212 nan 4.420 nan 0.000 0.284 45 P C -1.040 176.199 177.300 -0.102 0.000 1.258 45 P CA -0.420 62.638 63.100 -0.071 0.000 0.824 45 P CB 1.285 32.937 31.700 -0.080 0.000 1.038 46 Q N -0.085 119.621 119.800 -0.157 0.000 2.084 46 Q HA 0.416 4.756 4.340 -0.000 0.000 0.230 46 Q C -0.467 175.299 176.000 -0.389 0.000 0.806 46 Q CA -0.164 55.430 55.803 -0.348 0.000 1.083 46 Q CB 1.536 29.885 28.738 -0.648 0.000 1.208 46 Q HN 0.190 nan 8.270 nan 0.000 0.462 47 V N 0.280 120.079 119.914 -0.192 0.000 3.077 47 V HA 0.284 4.404 4.120 -0.000 0.000 0.299 47 V C -1.613 174.489 176.094 0.013 0.000 1.276 47 V CA -0.745 61.478 62.300 -0.128 0.000 0.993 47 V CB 2.573 34.264 31.823 -0.219 0.000 1.076 47 V HN 0.277 nan 8.190 nan 0.000 0.434 48 N N 2.477 121.252 118.700 0.125 0.000 2.518 48 N HA 0.734 5.474 4.740 -0.000 0.000 0.283 48 N C -0.014 175.608 175.510 0.187 0.000 1.119 48 N CA 0.392 53.518 53.050 0.127 0.000 0.983 48 N CB 1.601 40.148 38.487 0.100 0.000 1.139 48 N HN 1.090 nan 8.380 nan 0.000 0.465 49 G N 0.889 109.745 108.800 0.094 0.000 2.327 49 G HA2 0.161 4.121 3.960 -0.000 0.000 0.291 49 G HA3 0.161 4.121 3.960 -0.000 0.000 0.291 49 G C -1.867 173.059 174.900 0.042 0.000 1.290 49 G CA -0.721 44.427 45.100 0.079 0.000 0.857 49 G HN 0.292 nan 8.290 nan 0.000 0.520 50 I N 1.346 121.939 120.570 0.039 0.000 2.359 50 I HA 0.351 4.521 4.170 -0.000 0.000 0.294 50 I C 0.384 176.529 176.117 0.046 0.000 0.987 50 I CA -0.978 60.340 61.300 0.029 0.000 1.225 50 I CB 1.422 39.433 38.000 0.019 0.000 1.366 50 I HN 0.292 nan 8.210 nan 0.000 0.466 51 I N 6.844 127.438 120.570 0.040 0.000 2.578 51 I HA -0.093 4.077 4.170 -0.000 0.000 0.286 51 I C 1.127 177.291 176.117 0.078 0.000 1.126 51 I CA 0.172 61.514 61.300 0.070 0.000 1.380 51 I CB 0.429 38.473 38.000 0.073 0.000 1.408 51 I HN 0.509 nan 8.210 nan 0.000 0.532 52 L N 7.781 129.057 121.223 0.088 0.000 2.071 52 L HA 0.085 4.425 4.340 -0.000 0.000 0.201 52 L C 0.894 177.804 176.870 0.067 0.000 1.076 52 L CA 1.754 56.635 54.840 0.067 0.000 0.755 52 L CB -0.103 41.995 42.059 0.065 0.000 0.915 52 L HN 0.511 nan 8.230 nan 0.000 0.445 53 K N -0.962 119.491 120.400 0.090 0.000 2.477 53 K HA 0.384 4.704 4.320 -0.000 0.000 0.255 53 K C -0.734 175.914 176.600 0.080 0.000 0.952 53 K CA -0.790 55.532 56.287 0.060 0.000 0.826 53 K CB 2.334 34.852 32.500 0.030 0.000 1.331 53 K HN -0.229 nan 8.250 nan 0.000 0.437 54 R N 3.996 124.477 120.500 -0.031 0.000 2.505 54 R HA 0.201 4.541 4.340 -0.000 0.000 0.284 54 R C -0.379 175.726 176.300 -0.325 0.000 1.324 54 R CA -0.284 55.682 56.100 -0.223 0.000 1.432 54 R CB -0.091 30.043 30.300 -0.276 0.000 1.107 54 R HN 0.671 nan 8.270 nan 0.000 0.587 55 L N 5.216 126.340 121.223 -0.166 0.000 3.499 55 L HA 0.100 4.440 4.340 -0.000 0.000 0.265 55 L C -0.256 176.618 176.870 0.007 0.000 1.324 55 L CA 0.303 55.099 54.840 -0.074 0.000 1.067 55 L CB -1.587 40.473 42.059 0.001 0.000 1.487 55 L HN 0.329 nan 8.230 nan 0.000 0.415 56 F N -1.978 117.875 119.950 -0.162 0.000 2.703 56 F HA 0.478 5.005 4.527 -0.000 0.000 0.308 56 F C -0.745 174.999 175.800 -0.095 0.000 1.126 56 F CA -1.751 56.173 58.000 -0.127 0.000 0.959 56 F CB 1.248 40.155 39.000 -0.156 0.000 1.297 56 F HN -0.199 nan 8.300 nan 0.000 0.441 57 K N 2.827 123.297 120.400 0.118 0.000 2.285 57 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 57 K C -0.398 176.295 176.600 0.155 0.000 1.072 57 K CA -0.250 56.054 56.287 0.028 0.000 0.913 57 K CB 0.605 33.124 32.500 0.032 0.000 1.067 57 K HN 0.818 nan 8.250 nan 0.000 0.479 58 E N 2.400 122.627 120.200 0.045 0.000 2.608 58 E HA -0.092 4.258 4.350 -0.000 0.000 0.259 58 E C 0.766 177.440 176.600 0.123 0.000 0.951 58 E CA 1.089 57.583 56.400 0.156 0.000 0.945 58 E CB 0.234 29.972 29.700 0.063 0.000 0.916 58 E HN 1.006 nan 8.360 nan 0.000 0.477 59 G N 2.578 111.459 108.800 0.134 0.000 2.179 59 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 59 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 59 G C 0.496 175.435 174.900 0.065 0.000 0.977 59 G CA 0.508 45.654 45.100 0.077 0.000 0.641 59 G HN 0.690 nan 8.290 nan 0.000 0.533 60 S N -0.666 115.088 115.700 0.090 0.000 2.598 60 S HA 0.629 5.099 4.470 -0.000 0.000 0.267 60 S C -0.363 174.255 174.600 0.030 0.000 1.189 60 S CA -0.182 58.054 58.200 0.061 0.000 1.010 60 S CB 1.659 64.908 63.200 0.081 0.000 1.084 60 S HN 0.142 nan 8.310 nan 0.000 0.541 61 D N 0.235 120.645 120.400 0.017 0.000 2.391 61 D HA 0.547 5.187 4.640 -0.000 0.000 0.245 61 D C -1.226 175.067 176.300 -0.012 0.000 1.069 61 D CA -0.237 53.760 54.000 -0.005 0.000 0.831 61 D CB 1.983 42.780 40.800 -0.005 0.000 1.204 61 D HN 0.341 nan 8.370 nan 0.000 0.503 62 V N 2.402 122.294 119.914 -0.037 0.000 2.960 62 V HA 0.485 4.605 4.120 -0.000 0.000 0.315 62 V C -1.013 175.056 176.094 -0.041 0.000 1.087 62 V CA -0.625 61.646 62.300 -0.048 0.000 0.982 62 V CB 2.292 34.050 31.823 -0.109 0.000 1.039 62 V HN 0.347 nan 8.190 nan 0.000 0.437 63 K N 3.598 123.978 120.400 -0.034 0.000 2.182 63 K HA 0.739 5.059 4.320 -0.000 0.000 0.262 63 K C -0.244 176.339 176.600 -0.027 0.000 0.957 63 K CA -0.310 55.962 56.287 -0.025 0.000 0.842 63 K CB 1.801 34.291 32.500 -0.017 0.000 1.099 63 K HN 0.934 nan 8.250 nan 0.000 0.438 64 A N 1.431 124.238 122.820 -0.021 0.000 2.567 64 A HA 0.337 4.657 4.320 -0.000 0.000 0.240 64 A C 1.217 178.791 177.584 -0.017 0.000 1.053 64 A CA 1.243 53.268 52.037 -0.019 0.000 0.755 64 A CB -0.741 18.253 19.000 -0.010 0.000 0.978 64 A HN 0.993 nan 8.150 nan 0.000 0.507 65 G N 0.774 109.563 108.800 -0.018 0.000 2.195 65 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.224 65 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.224 65 G C 0.372 175.264 174.900 -0.014 0.000 0.990 65 G CA 0.371 45.461 45.100 -0.016 0.000 0.639 65 G HN 1.084 nan 8.290 nan 0.000 0.514 66 Q N 0.889 120.679 119.800 -0.017 0.000 2.296 66 Q HA 0.409 4.749 4.340 -0.000 0.000 0.262 66 Q C 0.586 176.584 176.000 -0.004 0.000 0.981 66 Q CA -0.272 55.524 55.803 -0.012 0.000 0.905 66 Q CB 0.446 29.172 28.738 -0.021 0.000 1.186 66 Q HN 0.516 nan 8.270 nan 0.000 0.399 67 Q N 3.845 123.652 119.800 0.011 0.000 2.263 67 Q HA -0.034 4.306 4.340 -0.000 0.000 0.289 67 Q C -0.096 175.928 176.000 0.039 0.000 1.061 67 Q CA 0.294 56.118 55.803 0.034 0.000 0.927 67 Q CB 0.535 29.296 28.738 0.037 0.000 1.154 67 Q HN 0.818 nan 8.270 nan 0.000 0.378 68 L N 3.762 125.021 121.223 0.059 0.000 2.470 68 L HA 0.230 4.570 4.340 -0.000 0.000 0.219 68 L C -0.359 176.454 176.870 -0.096 0.000 1.071 68 L CA 0.120 54.967 54.840 0.013 0.000 0.850 68 L CB 0.342 42.349 42.059 -0.085 0.000 1.040 68 L HN 0.686 nan 8.230 nan 0.000 0.475 69 Y N -1.093 119.304 120.300 0.162 0.000 2.597 69 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 69 Y C -0.563 175.388 175.900 0.085 0.000 1.097 69 Y CA -1.057 57.123 58.100 0.133 0.000 1.037 69 Y CB 1.711 40.249 38.460 0.129 0.000 1.305 69 Y HN -0.212 nan 8.280 nan 0.000 0.463 70 Q N 2.034 121.991 119.800 0.261 0.000 2.310 70 Q HA 0.570 4.910 4.340 -0.000 0.000 0.270 70 Q C -1.880 174.211 176.000 0.153 0.000 1.025 70 Q CA -0.246 55.655 55.803 0.162 0.000 0.772 70 Q CB 1.279 30.082 28.738 0.109 0.000 1.253 70 Q HN 0.653 nan 8.270 nan 0.000 0.450 71 I N 3.167 123.818 120.570 0.136 0.000 2.342 71 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 71 I C -0.037 176.160 176.117 0.133 0.000 1.010 71 I CA -0.802 60.574 61.300 0.128 0.000 1.308 71 I CB 1.101 39.182 38.000 0.135 0.000 1.400 71 I HN 0.723 nan 8.210 nan 0.000 0.488 72 D N 10.077 130.538 120.400 0.102 0.000 2.661 72 D HA -0.061 4.579 4.640 -0.000 0.000 0.244 72 D C -1.590 174.778 176.300 0.113 0.000 1.196 72 D CA -0.941 53.108 54.000 0.082 0.000 0.881 72 D CB 0.808 41.635 40.800 0.045 0.000 1.141 72 D HN 0.301 nan 8.370 nan 0.000 0.530 73 P HA 0.154 nan 4.420 nan 0.000 0.268 73 P C 0.927 178.290 177.300 0.105 0.000 1.329 73 P CA -0.027 63.181 63.100 0.179 0.000 0.899 73 P CB 0.453 32.248 31.700 0.159 0.000 1.378 74 A N 1.419 124.266 122.820 0.046 0.000 1.909 74 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 74 A C 2.185 179.777 177.584 0.013 0.000 1.223 74 A CA 3.142 55.194 52.037 0.024 0.000 0.658 74 A CB -1.912 17.088 19.000 0.001 0.000 0.831 74 A HN 0.305 nan 8.150 nan 0.000 0.462 75 T N -1.903 112.619 114.554 -0.053 0.000 2.809 75 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 75 T C 1.800 176.483 174.700 -0.028 0.000 1.039 75 T CA 1.413 63.456 62.100 -0.096 0.000 1.141 75 T CB -0.576 68.155 68.868 -0.230 0.000 0.869 75 T HN 0.550 nan 8.240 nan 0.000 0.437 76 Y N 1.577 121.904 120.300 0.045 0.000 2.151 76 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 76 Y C 2.882 178.834 175.900 0.087 0.000 1.166 76 Y CA 1.237 59.370 58.100 0.055 0.000 1.163 76 Y CB -0.186 38.297 38.460 0.039 0.000 0.974 76 Y HN 0.207 nan 8.280 nan 0.000 0.511 77 E N 0.641 120.987 120.200 0.243 0.000 2.153 77 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 77 E C 2.066 178.775 176.600 0.182 0.000 0.988 77 E CA 1.261 57.783 56.400 0.205 0.000 0.811 77 E CB -0.283 29.503 29.700 0.144 0.000 0.746 77 E HN 0.357 nan 8.360 nan 0.000 0.466 78 A N 0.754 123.646 122.820 0.121 0.000 1.872 78 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 78 A C 1.931 179.566 177.584 0.085 0.000 1.187 78 A CA 1.646 53.729 52.037 0.076 0.000 0.614 78 A CB -0.628 18.394 19.000 0.036 0.000 0.826 78 A HN 0.273 nan 8.150 nan 0.000 0.442 79 D N -1.334 119.134 120.400 0.112 0.000 2.097 79 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 79 D C 1.722 178.116 176.300 0.157 0.000 0.989 79 D CA 1.678 55.748 54.000 0.117 0.000 0.827 79 D CB -0.571 40.313 40.800 0.140 0.000 0.966 79 D HN 0.532 nan 8.370 nan 0.000 0.456 80 Y N 1.855 122.195 120.300 0.067 0.000 2.114 80 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 80 Y C 2.253 178.171 175.900 0.031 0.000 1.165 80 Y CA 1.802 59.932 58.100 0.049 0.000 1.148 80 Y CB -0.388 38.104 38.460 0.053 0.000 0.972 80 Y HN 0.024 nan 8.280 nan 0.000 0.504 81 Q N -1.286 118.469 119.800 -0.075 0.000 2.172 81 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 81 Q C 2.562 178.490 176.000 -0.120 0.000 0.964 81 Q CA 1.236 56.924 55.803 -0.190 0.000 0.855 81 Q CB -0.234 28.466 28.738 -0.063 0.000 0.918 81 Q HN 0.457 nan 8.270 nan 0.000 0.444 82 S N 0.608 116.281 115.700 -0.044 0.000 2.368 82 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 82 S C 1.916 176.488 174.600 -0.047 0.000 1.030 82 S CA 1.082 59.264 58.200 -0.030 0.000 0.999 82 S CB -0.101 63.099 63.200 0.000 0.000 0.844 82 S HN 0.433 nan 8.310 nan 0.000 0.459 83 A N 1.117 123.907 122.820 -0.051 0.000 1.825 83 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 83 A C 2.084 179.608 177.584 -0.100 0.000 1.206 83 A CA 1.668 53.674 52.037 -0.051 0.000 0.609 83 A CB -1.283 17.713 19.000 -0.007 0.000 0.851 83 A HN 0.664 nan 8.150 nan 0.000 0.445 84 Q N -0.656 119.022 119.800 -0.203 0.000 2.224 84 Q HA -0.313 4.027 4.340 -0.000 0.000 0.213 84 Q C 2.300 178.230 176.000 -0.116 0.000 0.998 84 Q CA 1.718 57.399 55.803 -0.204 0.000 0.895 84 Q CB -0.535 27.987 28.738 -0.360 0.000 0.926 84 Q HN 0.718 nan 8.270 nan 0.000 0.417 85 A N 1.327 124.086 122.820 -0.102 0.000 1.858 85 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 85 A C 1.930 179.489 177.584 -0.042 0.000 1.190 85 A CA 1.615 53.614 52.037 -0.062 0.000 0.617 85 A CB -0.814 18.155 19.000 -0.051 0.000 0.827 85 A HN 0.407 nan 8.150 nan 0.000 0.443 86 N N 0.160 118.836 118.700 -0.041 0.000 2.018 86 N HA -0.198 4.542 4.740 -0.000 0.000 0.196 86 N C 1.797 177.297 175.510 -0.017 0.000 1.043 86 N CA 2.056 55.090 53.050 -0.028 0.000 0.856 86 N CB -0.503 37.967 38.487 -0.029 0.000 1.042 86 N HN 0.337 nan 8.380 nan 0.000 0.423 87 L N 1.555 122.766 121.223 -0.021 0.000 1.997 87 L HA -0.144 4.196 4.340 -0.000 0.000 0.216 87 L C 2.407 179.306 176.870 0.047 0.000 1.074 87 L CA 2.488 57.334 54.840 0.009 0.000 0.763 87 L CB -1.477 40.574 42.059 -0.014 0.000 0.890 87 L HN 0.260 nan 8.230 nan 0.000 0.434 88 A N -1.383 121.445 122.820 0.014 0.000 1.958 88 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 88 A C 2.526 180.117 177.584 0.010 0.000 1.178 88 A CA 2.399 54.445 52.037 0.014 0.000 0.642 88 A CB -1.204 17.791 19.000 -0.009 0.000 0.816 88 A HN 0.670 nan 8.150 nan 0.000 0.453 89 S N -0.661 115.039 115.700 0.001 0.000 2.329 89 S HA -0.164 4.306 4.470 -0.000 0.000 0.215 89 S C 2.317 176.908 174.600 -0.015 0.000 1.031 89 S CA 2.513 60.706 58.200 -0.011 0.000 0.985 89 S CB -1.011 62.178 63.200 -0.018 0.000 0.917 89 S HN 0.832 nan 8.310 nan 0.000 0.441 90 T N 0.026 114.581 114.554 0.002 0.000 2.720 90 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 90 T C 2.006 176.726 174.700 0.033 0.000 1.037 90 T CA 1.817 63.920 62.100 0.005 0.000 1.144 90 T CB -0.914 67.981 68.868 0.045 0.000 0.864 90 T HN 0.592 nan 8.240 nan 0.000 0.444 91 Q N 0.621 120.495 119.800 0.123 0.000 2.096 91 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 91 Q C 2.558 178.480 176.000 -0.131 0.000 0.982 91 Q CA 1.766 57.575 55.803 0.011 0.000 0.850 91 Q CB -0.170 28.640 28.738 0.121 0.000 0.901 91 Q HN 0.616 nan 8.270 nan 0.000 0.422 92 E N 0.458 120.620 120.200 -0.063 0.000 2.031 92 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 92 E C 1.930 178.477 176.600 -0.087 0.000 0.994 92 E CA 1.763 58.126 56.400 -0.062 0.000 0.800 92 E CB -0.173 29.508 29.700 -0.032 0.000 0.752 92 E HN 0.364 nan 8.360 nan 0.000 0.447 93 Q N 0.760 120.488 119.800 -0.121 0.000 2.082 93 Q HA -0.220 4.120 4.340 -0.000 0.000 0.211 93 Q C 1.962 177.793 176.000 -0.282 0.000 1.002 93 Q CA 2.883 58.548 55.803 -0.230 0.000 0.868 93 Q CB -0.738 27.823 28.738 -0.296 0.000 0.931 93 Q HN 0.311 nan 8.270 nan 0.000 0.414 94 A N 0.155 122.820 122.820 -0.258 0.000 1.829 94 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 94 A C 2.021 179.571 177.584 -0.057 0.000 1.207 94 A CA 2.026 53.918 52.037 -0.242 0.000 0.622 94 A CB -1.098 17.696 19.000 -0.344 0.000 0.846 94 A HN 0.636 nan 8.150 nan 0.000 0.447 95 Q N -1.149 118.583 119.800 -0.112 0.000 2.268 95 Q HA -0.291 4.049 4.340 -0.000 0.000 0.213 95 Q C 2.318 178.353 176.000 0.059 0.000 0.995 95 Q CA 2.100 57.884 55.803 -0.030 0.000 0.901 95 Q CB -0.239 28.455 28.738 -0.074 0.000 0.921 95 Q HN 0.659 nan 8.270 nan 0.000 0.421 96 R N -0.691 119.855 120.500 0.078 0.000 2.055 96 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 96 R C 1.887 178.352 176.300 0.274 0.000 1.135 96 R CA 0.919 57.107 56.100 0.145 0.000 0.959 96 R CB -0.086 30.300 30.300 0.144 0.000 0.854 96 R HN 0.212 nan 8.270 nan 0.000 0.431 97 Y N 1.664 122.022 120.300 0.097 0.000 2.241 97 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 97 Y C 2.259 178.320 175.900 0.268 0.000 1.166 97 Y CA 1.204 59.410 58.100 0.177 0.000 1.203 97 Y CB -0.408 38.164 38.460 0.186 0.000 0.977 97 Y HN 0.098 nan 8.280 nan 0.000 0.529 98 K N -0.149 120.533 120.400 0.470 0.000 2.001 98 K HA -0.213 4.107 4.320 -0.000 0.000 0.214 98 K C 1.596 178.184 176.600 -0.020 0.000 1.050 98 K CA 1.752 58.113 56.287 0.124 0.000 0.934 98 K CB -0.398 32.196 32.500 0.157 0.000 0.718 98 K HN 0.170 nan 8.250 nan 0.000 0.443 99 L N 1.079 122.323 121.223 0.034 0.000 2.633 99 L HA -0.080 4.260 4.340 -0.000 0.000 0.235 99 L C 1.712 178.579 176.870 -0.007 0.000 1.163 99 L CA 1.113 55.953 54.840 0.001 0.000 0.859 99 L CB -0.276 41.792 42.059 0.015 0.000 0.973 99 L HN 0.218 nan 8.230 nan 0.000 0.451 100 L N -2.882 118.345 121.223 0.007 0.000 2.609 100 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 100 L C 2.049 178.884 176.870 -0.059 0.000 1.087 100 L CA -0.055 54.765 54.840 -0.033 0.000 0.874 100 L CB 0.082 42.104 42.059 -0.061 0.000 1.114 100 L HN 0.016 nan 8.230 nan 0.000 0.488 101 V N 0.325 120.206 119.914 -0.055 0.000 3.052 101 V HA 0.097 4.217 4.120 -0.000 0.000 0.254 101 V C 2.148 178.188 176.094 -0.090 0.000 1.100 101 V CA 1.195 63.451 62.300 -0.074 0.000 1.112 101 V CB 0.395 32.152 31.823 -0.109 0.000 0.738 101 V HN 0.352 nan 8.190 nan 0.000 0.469 102 A N -0.884 121.881 122.820 -0.092 0.000 2.265 102 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 102 A C 0.971 178.523 177.584 -0.053 0.000 1.255 102 A CA 1.022 53.012 52.037 -0.078 0.000 0.862 102 A CB -0.323 18.631 19.000 -0.075 0.000 0.852 102 A HN 0.601 nan 8.150 nan 0.000 0.484 103 D N -1.314 119.056 120.400 -0.050 0.000 2.615 103 D HA 0.051 4.691 4.640 -0.000 0.000 0.274 103 D C 0.277 176.553 176.300 -0.040 0.000 1.512 103 D CA -0.049 53.928 54.000 -0.039 0.000 0.803 103 D CB 0.091 40.870 40.800 -0.035 0.000 1.182 103 D HN 0.280 nan 8.370 nan 0.000 0.473 104 Q N -0.310 119.464 119.800 -0.043 0.000 2.243 104 Q HA -0.288 4.052 4.340 -0.000 0.000 0.208 104 Q C 1.118 177.092 176.000 -0.044 0.000 0.722 104 Q CA 1.034 56.814 55.803 -0.039 0.000 1.420 104 Q CB -1.273 27.447 28.738 -0.029 0.000 1.787 104 Q HN 0.413 nan 8.270 nan 0.000 0.653 105 A N -0.217 122.571 122.820 -0.054 0.000 2.248 105 A HA 0.238 4.558 4.320 -0.000 0.000 0.210 105 A C 0.643 178.170 177.584 -0.096 0.000 1.174 105 A CA 1.006 53.004 52.037 -0.064 0.000 0.750 105 A CB 0.431 19.394 19.000 -0.062 0.000 0.780 105 A HN 0.105 nan 8.150 nan 0.000 0.478 106 V N -1.111 118.744 119.914 -0.097 0.000 2.891 106 V HA 0.339 4.459 4.120 -0.000 0.000 0.304 106 V C 0.272 176.330 176.094 -0.060 0.000 1.171 106 V CA -0.706 61.515 62.300 -0.131 0.000 0.943 106 V CB 1.508 33.184 31.823 -0.245 0.000 1.037 106 V HN 0.257 nan 8.190 nan 0.000 0.427 107 S N 2.224 117.900 115.700 -0.038 0.000 2.559 107 S HA 0.027 4.497 4.470 -0.000 0.000 0.282 107 S C 1.146 175.772 174.600 0.043 0.000 1.336 107 S CA 0.545 58.747 58.200 0.005 0.000 1.037 107 S CB 0.564 63.774 63.200 0.016 0.000 0.853 107 S HN 0.889 nan 8.310 nan 0.000 0.523 108 K N 1.470 121.899 120.400 0.048 0.000 2.167 108 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 108 K C 2.091 178.762 176.600 0.118 0.000 1.052 108 K CA 1.123 57.457 56.287 0.078 0.000 0.956 108 K CB -0.206 32.322 32.500 0.046 0.000 0.735 108 K HN 0.694 nan 8.250 nan 0.000 0.451 109 Q N 1.194 121.045 119.800 0.086 0.000 2.119 109 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 109 Q C 1.742 177.805 176.000 0.105 0.000 0.972 109 Q CA 1.654 57.507 55.803 0.084 0.000 0.847 109 Q CB 0.063 28.835 28.738 0.056 0.000 0.903 109 Q HN 0.383 nan 8.270 nan 0.000 0.433 110 Q N -1.114 118.759 119.800 0.122 0.000 1.993 110 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 110 Q C 1.935 178.077 176.000 0.237 0.000 0.984 110 Q CA 1.620 57.524 55.803 0.168 0.000 0.837 110 Q CB -0.554 28.277 28.738 0.155 0.000 0.902 110 Q HN 0.540 nan 8.270 nan 0.000 0.423 111 Y N 1.434 121.851 120.300 0.195 0.000 2.241 111 Y HA -0.309 4.241 4.550 -0.000 0.000 0.286 111 Y C 2.183 178.162 175.900 0.132 0.000 1.166 111 Y CA 1.353 59.589 58.100 0.226 0.000 1.203 111 Y CB -0.324 38.219 38.460 0.139 0.000 0.977 111 Y HN 0.130 nan 8.280 nan 0.000 0.529 112 A N 0.332 123.228 122.820 0.128 0.000 1.858 112 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 112 A C 2.023 179.566 177.584 -0.069 0.000 1.190 112 A CA 1.959 54.026 52.037 0.050 0.000 0.617 112 A CB -0.901 18.166 19.000 0.112 0.000 0.827 112 A HN 0.582 nan 8.150 nan 0.000 0.443 113 D N 0.248 120.633 120.400 -0.025 0.000 2.123 113 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 113 D C 2.228 178.464 176.300 -0.107 0.000 0.992 113 D CA 1.545 55.523 54.000 -0.037 0.000 0.833 113 D CB -0.452 40.351 40.800 0.005 0.000 0.954 113 D HN 0.448 nan 8.370 nan 0.000 0.455 114 A N 1.393 124.102 122.820 -0.185 0.000 1.877 114 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 114 A C 2.028 179.447 177.584 -0.275 0.000 1.186 114 A CA 1.446 53.301 52.037 -0.303 0.000 0.620 114 A CB -0.642 18.068 19.000 -0.483 0.000 0.822 114 A HN 0.168 nan 8.150 nan 0.000 0.443 115 N N 0.085 118.551 118.700 -0.389 0.000 2.459 115 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 115 N C 1.712 177.209 175.510 -0.021 0.000 1.046 115 N CA 1.037 53.966 53.050 -0.202 0.000 0.904 115 N CB -0.140 38.178 38.487 -0.282 0.000 0.964 115 N HN 0.410 nan 8.380 nan 0.000 0.444 116 A N 0.961 123.744 122.820 -0.061 0.000 1.840 116 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 116 A C 2.417 179.986 177.584 -0.026 0.000 1.198 116 A CA 1.582 53.603 52.037 -0.027 0.000 0.608 116 A CB -1.036 17.947 19.000 -0.029 0.000 0.839 116 A HN 0.333 nan 8.150 nan 0.000 0.443 117 A N -1.109 121.690 122.820 -0.035 0.000 1.873 117 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 117 A C 2.161 179.736 177.584 -0.015 0.000 1.193 117 A CA 1.967 53.984 52.037 -0.033 0.000 0.629 117 A CB -1.106 17.866 19.000 -0.046 0.000 0.826 117 A HN 0.872 nan 8.150 nan 0.000 0.447 118 Y N 0.560 120.798 120.300 -0.103 0.000 2.139 118 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 118 Y C 1.899 177.768 175.900 -0.051 0.000 1.179 118 Y CA 2.009 60.060 58.100 -0.082 0.000 1.161 118 Y CB -0.413 37.990 38.460 -0.095 0.000 0.970 118 Y HN 0.230 nan 8.280 nan 0.000 0.511 119 L N -0.238 120.829 121.223 -0.261 0.000 2.109 119 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 119 L C 2.569 179.298 176.870 -0.235 0.000 1.086 119 L CA 1.506 56.153 54.840 -0.322 0.000 0.760 119 L CB -0.582 41.414 42.059 -0.104 0.000 0.910 119 L HN 0.288 nan 8.230 nan 0.000 0.437 120 Q N -0.554 119.161 119.800 -0.142 0.000 2.050 120 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 120 Q C 2.404 178.337 176.000 -0.111 0.000 0.980 120 Q CA 1.857 57.602 55.803 -0.098 0.000 0.840 120 Q CB -0.182 28.520 28.738 -0.061 0.000 0.898 120 Q HN 0.417 nan 8.270 nan 0.000 0.424 121 S N 1.235 116.857 115.700 -0.131 0.000 2.359 121 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 121 S C 1.824 176.340 174.600 -0.140 0.000 1.038 121 S CA 1.512 59.645 58.200 -0.112 0.000 1.051 121 S CB -0.321 62.823 63.200 -0.094 0.000 0.944 121 S HN 0.293 nan 8.310 nan 0.000 0.433 122 K N 1.185 121.426 120.400 -0.265 0.000 2.173 122 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 122 K C 2.054 178.577 176.600 -0.129 0.000 1.046 122 K CA 1.280 57.420 56.287 -0.245 0.000 0.929 122 K CB -0.300 31.928 32.500 -0.454 0.000 0.720 122 K HN 0.349 nan 8.250 nan 0.000 0.453 123 A N 0.615 123.363 122.820 -0.119 0.000 1.872 123 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 123 A C 2.302 179.871 177.584 -0.025 0.000 1.187 123 A CA 1.432 53.432 52.037 -0.062 0.000 0.614 123 A CB -0.750 18.214 19.000 -0.060 0.000 0.826 123 A HN 0.431 nan 8.150 nan 0.000 0.442 124 A N -0.314 122.491 122.820 -0.025 0.000 1.883 124 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 124 A C 2.223 179.833 177.584 0.042 0.000 1.186 124 A CA 1.964 54.005 52.037 0.006 0.000 0.624 124 A CB -1.091 17.906 19.000 -0.004 0.000 0.822 124 A HN 0.414 nan 8.150 nan 0.000 0.444 125 V N 0.093 120.028 119.914 0.034 0.000 2.332 125 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 125 V C 2.640 178.823 176.094 0.149 0.000 1.055 125 V CA 2.486 64.845 62.300 0.098 0.000 1.038 125 V CB -0.738 31.114 31.823 0.048 0.000 0.651 125 V HN 0.713 nan 8.190 nan 0.000 0.450 126 E N 0.172 120.414 120.200 0.071 0.000 2.106 126 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 126 E C 2.123 178.748 176.600 0.041 0.000 0.984 126 E CA 1.460 57.891 56.400 0.051 0.000 0.806 126 E CB -0.293 29.417 29.700 0.017 0.000 0.750 126 E HN 0.587 nan 8.360 nan 0.000 0.458 127 Q N -0.120 119.707 119.800 0.045 0.000 2.123 127 Q HA 0.071 4.411 4.340 -0.000 0.000 0.199 127 Q C 1.934 177.964 176.000 0.050 0.000 0.966 127 Q CA 1.861 57.688 55.803 0.041 0.000 0.845 127 Q CB -0.588 28.173 28.738 0.038 0.000 0.907 127 Q HN 0.288 nan 8.270 nan 0.000 0.439 128 A N 0.729 123.609 122.820 0.099 0.000 1.877 128 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 128 A C 2.167 179.748 177.584 -0.006 0.000 1.186 128 A CA 1.741 53.865 52.037 0.145 0.000 0.620 128 A CB -0.738 18.447 19.000 0.308 0.000 0.822 128 A HN 0.440 nan 8.150 nan 0.000 0.443 129 R N -0.317 120.143 120.500 -0.067 0.000 2.096 129 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 129 R C 1.911 178.054 176.300 -0.262 0.000 1.139 129 R CA 1.960 57.815 56.100 -0.408 0.000 0.952 129 R CB -0.381 29.803 30.300 -0.194 0.000 0.854 129 R HN 0.463 nan 8.270 nan 0.000 0.436 130 I N 1.757 122.258 120.570 -0.115 0.000 2.163 130 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 130 I C 1.840 177.947 176.117 -0.017 0.000 1.085 130 I CA 1.444 62.703 61.300 -0.068 0.000 1.347 130 I CB -1.461 36.570 38.000 0.051 0.000 1.044 130 I HN 0.314 nan 8.210 nan 0.000 0.408 131 N N 1.096 119.773 118.700 -0.037 0.000 2.120 131 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 131 N C 2.093 177.406 175.510 -0.328 0.000 1.024 131 N CA 0.983 53.930 53.050 -0.171 0.000 0.852 131 N CB -0.466 37.857 38.487 -0.273 0.000 1.003 131 N HN 0.335 nan 8.380 nan 0.000 0.424 132 L N 1.367 122.437 121.223 -0.255 0.000 1.989 132 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 132 L C 2.731 179.488 176.870 -0.188 0.000 1.071 132 L CA 1.308 56.026 54.840 -0.203 0.000 0.749 132 L CB -0.195 41.725 42.059 -0.232 0.000 0.890 132 L HN 0.152 nan 8.230 nan 0.000 0.431 133 R N -1.026 119.336 120.500 -0.230 0.000 2.117 133 R HA -0.251 4.089 4.340 -0.000 0.000 0.243 133 R C 2.066 178.230 176.300 -0.225 0.000 1.143 133 R CA 2.049 58.000 56.100 -0.249 0.000 0.968 133 R CB -0.453 29.641 30.300 -0.343 0.000 0.863 133 R HN 0.429 nan 8.270 nan 0.000 0.444 134 Y N -0.597 119.601 120.300 -0.170 0.000 2.616 134 Y HA -0.073 4.477 4.550 -0.000 0.000 0.296 134 Y C 2.303 178.132 175.900 -0.118 0.000 1.154 134 Y CA 0.901 58.918 58.100 -0.139 0.000 1.325 134 Y CB 0.148 38.510 38.460 -0.164 0.000 1.007 134 Y HN 0.077 nan 8.280 nan 0.000 0.542 135 T N -0.014 114.536 114.554 -0.007 0.000 2.881 135 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 135 T C 0.665 175.404 174.700 0.064 0.000 1.068 135 T CA 1.076 63.191 62.100 0.025 0.000 1.131 135 T CB -0.167 68.719 68.868 0.030 0.000 0.871 135 T HN 0.157 nan 8.240 nan 0.000 0.479 136 K N 1.963 122.388 120.400 0.041 0.000 2.357 136 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 136 K C -0.938 175.707 176.600 0.075 0.000 1.069 136 K CA -0.341 55.980 56.287 0.057 0.000 0.994 136 K CB 1.507 34.018 32.500 0.017 0.000 1.411 136 K HN -0.033 nan 8.250 nan 0.000 0.450 137 V N 5.655 125.650 119.914 0.134 0.000 2.416 137 V HA -0.025 4.095 4.120 -0.000 0.000 0.267 137 V C 0.561 176.736 176.094 0.136 0.000 1.007 137 V CA 0.276 62.669 62.300 0.155 0.000 1.102 137 V CB -0.749 31.214 31.823 0.234 0.000 1.035 137 V HN 0.581 nan 8.190 nan 0.000 0.473 138 L N 3.525 124.793 121.223 0.074 0.000 2.454 138 L HA 0.423 4.763 4.340 -0.000 0.000 0.256 138 L C 0.797 177.685 176.870 0.028 0.000 1.136 138 L CA -0.056 54.808 54.840 0.039 0.000 0.804 138 L CB 1.125 43.188 42.059 0.006 0.000 1.181 138 L HN 0.576 nan 8.230 nan 0.000 0.469 139 S N 1.293 116.989 115.700 -0.006 0.000 2.475 139 S HA 0.295 4.765 4.470 -0.000 0.000 0.281 139 S C -1.374 173.215 174.600 -0.019 0.000 1.198 139 S CA -1.524 56.658 58.200 -0.030 0.000 1.063 139 S CB 1.090 64.248 63.200 -0.071 0.000 0.972 139 S HN 0.415 nan 8.310 nan 0.000 0.486 140 P HA 0.062 nan 4.420 nan 0.000 0.217 140 P C 0.120 177.415 177.300 -0.008 0.000 1.151 140 P CA 0.603 63.699 63.100 -0.006 0.000 0.828 140 P CB 0.183 31.883 31.700 -0.000 0.000 0.788 141 I N -1.165 119.397 120.570 -0.015 0.000 3.067 141 I HA 0.264 4.434 4.170 -0.000 0.000 0.312 141 I C 0.074 176.181 176.117 -0.017 0.000 1.073 141 I CA -1.197 60.098 61.300 -0.008 0.000 1.016 141 I CB 1.926 39.926 38.000 -0.001 0.000 1.227 141 I HN -0.301 nan 8.210 nan 0.000 0.456 142 S N 1.162 116.858 115.700 -0.006 0.000 2.462 142 S HA 0.877 5.347 4.470 -0.000 0.000 0.294 142 S C 0.061 174.654 174.600 -0.011 0.000 1.144 142 S CA -0.083 58.109 58.200 -0.014 0.000 1.088 142 S CB 1.187 64.382 63.200 -0.008 0.000 1.009 142 S HN 0.973 nan 8.310 nan 0.000 0.484 143 G N 2.129 110.914 108.800 -0.024 0.000 2.392 143 G HA2 0.353 4.313 3.960 -0.000 0.000 0.260 143 G HA3 0.353 4.313 3.960 -0.000 0.000 0.260 143 G C -1.671 173.210 174.900 -0.031 0.000 1.226 143 G CA -0.891 44.196 45.100 -0.021 0.000 0.913 143 G HN 0.593 nan 8.290 nan 0.000 0.483 144 R N 0.590 121.074 120.500 -0.027 0.000 2.275 144 R HA 0.530 4.870 4.340 -0.000 0.000 0.326 144 R C -0.333 175.945 176.300 -0.036 0.000 0.973 144 R CA -0.604 55.481 56.100 -0.025 0.000 0.854 144 R CB 0.181 30.476 30.300 -0.009 0.000 1.156 144 R HN 0.458 nan 8.270 nan 0.000 0.487 145 I N 2.336 122.863 120.570 -0.071 0.000 2.779 145 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 145 I C 1.049 177.176 176.117 0.017 0.000 1.134 145 I CA -0.170 61.067 61.300 -0.106 0.000 1.398 145 I CB 0.954 38.738 38.000 -0.360 0.000 1.404 145 I HN 0.617 nan 8.210 nan 0.000 0.587 146 G N 3.420 112.255 108.800 0.059 0.000 3.247 146 G HA2 0.489 4.449 3.960 -0.000 0.000 0.163 146 G HA3 0.489 4.449 3.960 -0.000 0.000 0.163 146 G C -0.304 174.708 174.900 0.186 0.000 1.206 146 G CA -1.119 44.042 45.100 0.103 0.000 0.918 146 G HN 0.558 nan 8.290 nan 0.000 0.625 147 R N -0.082 120.501 120.500 0.140 0.000 2.756 147 R HA 0.326 4.666 4.340 -0.000 0.000 0.264 147 R C 0.026 176.461 176.300 0.225 0.000 1.026 147 R CA 0.247 56.436 56.100 0.150 0.000 1.121 147 R CB 0.688 31.044 30.300 0.094 0.000 0.999 147 R HN 0.331 nan 8.270 nan 0.000 0.449 148 S N 1.189 117.030 115.700 0.234 0.000 2.410 148 S HA 0.288 4.758 4.470 -0.000 0.000 0.304 148 S C 0.922 175.642 174.600 0.201 0.000 1.095 148 S CA -0.520 57.881 58.200 0.335 0.000 1.089 148 S CB 1.261 64.651 63.200 0.317 0.000 0.968 148 S HN 0.684 nan 8.310 nan 0.000 0.480 149 A N 4.656 127.579 122.820 0.172 0.000 2.248 149 A HA 0.249 4.569 4.320 -0.000 0.000 0.210 149 A C 0.621 178.251 177.584 0.077 0.000 1.174 149 A CA 0.441 52.537 52.037 0.098 0.000 0.750 149 A CB -0.078 18.965 19.000 0.071 0.000 0.780 149 A HN 0.676 nan 8.150 nan 0.000 0.478 150 V N 0.899 120.877 119.914 0.106 0.000 2.540 150 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 150 V C 0.614 176.766 176.094 0.097 0.000 1.035 150 V CA -0.141 62.196 62.300 0.062 0.000 0.873 150 V CB 1.835 33.644 31.823 -0.023 0.000 0.992 150 V HN 0.528 nan 8.190 nan 0.000 0.428 151 T N 2.307 116.895 114.554 0.057 0.000 2.816 151 T HA 0.465 4.815 4.350 -0.000 0.000 0.282 151 T C 0.080 174.816 174.700 0.060 0.000 0.993 151 T CA -0.695 61.435 62.100 0.050 0.000 0.994 151 T CB 0.857 69.741 68.868 0.027 0.000 1.025 151 T HN 0.670 nan 8.240 nan 0.000 0.529 152 E N -0.160 120.069 120.200 0.048 0.000 2.392 152 E HA 0.410 4.760 4.350 -0.000 0.000 0.256 152 E C 1.324 177.945 176.600 0.036 0.000 1.145 152 E CA -0.134 56.298 56.400 0.054 0.000 0.929 152 E CB 0.001 29.719 29.700 0.031 0.000 0.998 152 E HN 1.074 nan 8.360 nan 0.000 0.442 153 G N 0.355 109.177 108.800 0.036 0.000 2.228 153 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.270 153 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.270 153 G C 0.472 175.383 174.900 0.017 0.000 0.976 153 G CA 0.389 45.503 45.100 0.023 0.000 0.636 153 G HN 0.825 nan 8.290 nan 0.000 0.542 154 A N -0.394 122.436 122.820 0.018 0.000 2.366 154 A HA 0.666 4.986 4.320 -0.000 0.000 0.249 154 A C 0.373 177.957 177.584 0.000 0.000 1.084 154 A CA 0.239 52.281 52.037 0.007 0.000 0.794 154 A CB 0.655 19.657 19.000 0.004 0.000 1.034 154 A HN 1.416 nan 8.150 nan 0.000 0.491 155 L N 2.318 123.538 121.223 -0.004 0.000 2.305 155 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 155 L C -0.341 176.520 176.870 -0.016 0.000 1.085 155 L CA 0.233 55.070 54.840 -0.006 0.000 0.813 155 L CB 1.198 43.253 42.059 -0.006 0.000 1.157 155 L HN 0.423 nan 8.230 nan 0.000 0.436 156 V N 4.729 124.634 119.914 -0.015 0.000 2.588 156 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 156 V C -0.469 175.614 176.094 -0.018 0.000 1.042 156 V CA -0.200 62.081 62.300 -0.031 0.000 0.877 156 V CB 2.425 34.215 31.823 -0.056 0.000 0.996 156 V HN 0.950 nan 8.190 nan 0.000 0.425 157 T N 5.354 119.892 114.554 -0.028 0.000 2.841 157 T HA 0.336 4.686 4.350 -0.000 0.000 0.283 157 T C -0.178 174.498 174.700 -0.040 0.000 1.000 157 T CA -0.449 61.637 62.100 -0.024 0.000 0.977 157 T CB 1.064 69.920 68.868 -0.020 0.000 0.979 157 T HN 0.768 nan 8.240 nan 0.000 0.446 158 N N 1.207 119.879 118.700 -0.047 0.000 2.411 158 N HA 0.265 5.005 4.740 -0.000 0.000 0.261 158 N C 1.326 176.798 175.510 -0.065 0.000 1.248 158 N CA 1.057 54.061 53.050 -0.078 0.000 0.885 158 N CB 0.072 38.499 38.487 -0.101 0.000 1.062 158 N HN 0.999 nan 8.380 nan 0.000 0.471 159 G N 1.934 110.693 108.800 -0.068 0.000 2.199 159 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 159 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 159 G C 0.001 174.877 174.900 -0.040 0.000 0.982 159 G CA 0.437 45.506 45.100 -0.052 0.000 0.632 159 G HN 0.830 nan 8.290 nan 0.000 0.529 160 Q N 0.116 119.892 119.800 -0.040 0.000 2.369 160 Q HA 0.591 4.931 4.340 -0.000 0.000 0.295 160 Q C 1.654 177.637 176.000 -0.028 0.000 1.075 160 Q CA 0.685 56.469 55.803 -0.032 0.000 0.941 160 Q CB 0.813 29.531 28.738 -0.034 0.000 1.260 160 Q HN 1.006 nan 8.270 nan 0.000 0.417 161 A N 4.088 126.895 122.820 -0.022 0.000 1.849 161 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 161 A C 0.668 178.242 177.584 -0.016 0.000 1.202 161 A CA 1.424 53.451 52.037 -0.017 0.000 0.629 161 A CB -0.657 18.335 19.000 -0.013 0.000 0.834 161 A HN 0.907 nan 8.150 nan 0.000 0.447 162 N N 0.345 119.036 118.700 -0.015 0.000 2.508 162 N HA 0.405 5.145 4.740 -0.000 0.000 0.264 162 N C -0.176 175.324 175.510 -0.016 0.000 1.216 162 N CA 0.694 53.737 53.050 -0.011 0.000 0.943 162 N CB 0.752 39.236 38.487 -0.007 0.000 1.113 162 N HN 0.466 nan 8.380 nan 0.000 0.447 163 A N 1.715 124.531 122.820 -0.007 0.000 2.316 163 A HA 0.277 4.596 4.320 -0.000 0.000 0.284 163 A C 1.318 178.903 177.584 0.000 0.000 1.115 163 A CA -0.454 51.578 52.037 -0.007 0.000 0.812 163 A CB 0.437 19.439 19.000 0.005 0.000 1.064 163 A HN 0.764 nan 8.150 nan 0.000 0.489 164 M N 1.033 120.621 119.600 -0.020 0.000 2.132 164 M HA 0.081 4.561 4.480 -0.000 0.000 0.263 164 M C 0.851 177.233 176.300 0.136 0.000 1.065 164 M CA 2.122 57.410 55.300 -0.020 0.000 1.122 164 M CB -0.103 32.355 32.600 -0.236 0.000 1.365 164 M HN 0.878 nan 8.290 nan 0.000 0.411 165 A N -1.249 121.647 122.820 0.128 0.000 2.566 165 A HA 0.630 4.950 4.320 -0.000 0.000 0.290 165 A C -1.043 176.567 177.584 0.043 0.000 1.071 165 A CA -0.833 51.283 52.037 0.131 0.000 0.658 165 A CB 1.006 20.126 19.000 0.201 0.000 1.285 165 A HN 0.062 nan 8.150 nan 0.000 0.427 166 T N 1.086 115.650 114.554 0.018 0.000 2.847 166 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 166 T C -0.461 174.217 174.700 -0.035 0.000 0.998 166 T CA -0.356 61.740 62.100 -0.006 0.000 0.967 166 T CB 1.123 69.998 68.868 0.010 0.000 0.954 166 T HN 0.714 nan 8.240 nan 0.000 0.441 167 V N 3.769 123.653 119.914 -0.050 0.000 2.644 167 V HA 0.505 4.624 4.120 -0.000 0.000 0.295 167 V C -0.034 176.047 176.094 -0.022 0.000 1.053 167 V CA -0.635 61.630 62.300 -0.058 0.000 0.987 167 V CB 1.454 33.234 31.823 -0.071 0.000 1.006 167 V HN 0.833 nan 8.190 nan 0.000 0.472 168 Q N 2.165 121.956 119.800 -0.014 0.000 2.275 168 Q HA 0.298 4.638 4.340 -0.000 0.000 0.258 168 Q C -1.061 174.947 176.000 0.014 0.000 0.960 168 Q CA -0.433 55.375 55.803 0.008 0.000 0.801 168 Q CB 2.556 31.301 28.738 0.011 0.000 1.302 168 Q HN 0.779 nan 8.270 nan 0.000 0.433 169 Q N 3.468 123.291 119.800 0.039 0.000 2.281 169 Q HA 0.163 4.503 4.340 -0.000 0.000 0.267 169 Q C -0.276 175.742 176.000 0.030 0.000 1.053 169 Q CA 0.365 56.193 55.803 0.042 0.000 0.905 169 Q CB 0.495 29.302 28.738 0.114 0.000 1.195 169 Q HN 0.723 nan 8.270 nan 0.000 0.398 170 L N 3.275 124.485 121.223 -0.022 0.000 2.858 170 L HA 0.145 4.485 4.340 -0.000 0.000 0.251 170 L C 1.023 177.835 176.870 -0.096 0.000 1.149 170 L CA -0.321 54.495 54.840 -0.041 0.000 0.955 170 L CB 0.251 42.294 42.059 -0.026 0.000 1.289 170 L HN 0.730 nan 8.230 nan 0.000 0.542 171 D N 1.974 122.292 120.400 -0.137 0.000 1.865 171 D HA -0.011 4.629 4.640 -0.000 0.000 0.279 171 D C -1.734 174.398 176.300 -0.280 0.000 1.015 171 D CA 0.302 54.202 54.000 -0.167 0.000 0.925 171 D CB -0.713 39.988 40.800 -0.165 0.000 1.252 171 D HN -0.029 nan 8.370 nan 0.000 0.480 172 P HA 0.049 nan 4.420 nan 0.000 0.261 172 P C -0.399 176.540 177.300 -0.602 0.000 1.183 172 P CA 0.565 63.272 63.100 -0.656 0.000 0.761 172 P CB 0.329 31.322 31.700 -1.179 0.000 0.785 173 I N 4.023 124.442 120.570 -0.252 0.000 2.569 173 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 173 I C -0.388 175.745 176.117 0.026 0.000 1.028 173 I CA -1.533 59.701 61.300 -0.110 0.000 1.082 173 I CB 1.553 39.511 38.000 -0.069 0.000 1.264 173 I HN 0.238 nan 8.210 nan 0.000 0.429 174 Y N 5.095 125.521 120.300 0.209 0.000 2.298 174 Y HA 0.454 5.004 4.550 -0.000 0.000 0.329 174 Y C -0.053 175.902 175.900 0.092 0.000 1.293 174 Y CA -0.683 57.513 58.100 0.160 0.000 1.388 174 Y CB 1.499 40.018 38.460 0.098 0.000 1.309 174 Y HN 0.184 nan 8.280 nan 0.000 0.544 175 V N 2.154 122.251 119.914 0.306 0.000 2.498 175 V HA 0.103 4.223 4.120 -0.000 0.000 0.283 175 V C -1.369 174.773 176.094 0.080 0.000 1.015 175 V CA -0.992 61.398 62.300 0.150 0.000 0.867 175 V CB 1.187 33.127 31.823 0.194 0.000 1.025 175 V HN 0.669 nan 8.190 nan 0.000 0.441 176 D N 3.633 124.039 120.400 0.010 0.000 2.338 176 D HA 0.329 4.969 4.640 -0.000 0.000 0.255 176 D C -0.063 176.214 176.300 -0.039 0.000 1.237 176 D CA 0.410 54.386 54.000 -0.040 0.000 0.883 176 D CB 1.464 42.223 40.800 -0.068 0.000 1.087 176 D HN 0.270 nan 8.370 nan 0.000 0.485 177 V N 2.768 122.666 119.914 -0.027 0.000 2.472 177 V HA 0.444 4.564 4.120 -0.000 0.000 0.290 177 V C 0.540 176.628 176.094 -0.009 0.000 1.037 177 V CA -0.538 61.757 62.300 -0.008 0.000 0.908 177 V CB 2.015 33.845 31.823 0.011 0.000 0.985 177 V HN 0.437 nan 8.190 nan 0.000 0.454 178 T N 4.927 119.484 114.554 0.005 0.000 2.815 178 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 178 T C -0.608 174.109 174.700 0.029 0.000 1.000 178 T CA -0.499 61.606 62.100 0.009 0.000 0.958 178 T CB 1.046 69.914 68.868 0.000 0.000 0.944 178 T HN 0.566 nan 8.240 nan 0.000 0.442 179 Q N 2.595 122.417 119.800 0.035 0.000 2.387 179 Q HA 0.466 4.806 4.340 -0.000 0.000 0.273 179 Q C -2.691 173.331 176.000 0.037 0.000 1.089 179 Q CA -2.610 53.220 55.803 0.046 0.000 0.824 179 Q CB 2.039 30.817 28.738 0.065 0.000 1.367 179 Q HN 0.299 nan 8.270 nan 0.000 0.443 180 P HA 0.044 nan 4.420 nan 0.000 0.271 180 P C 0.718 178.034 177.300 0.026 0.000 1.216 180 P CA 0.264 63.380 63.100 0.026 0.000 0.776 180 P CB 0.785 32.499 31.700 0.024 0.000 0.881 181 S N 2.147 117.859 115.700 0.020 0.000 2.414 181 S HA -0.246 4.224 4.470 -0.000 0.000 0.241 181 S C 1.710 176.321 174.600 0.017 0.000 1.079 181 S CA 2.544 60.755 58.200 0.019 0.000 1.087 181 S CB -0.901 62.306 63.200 0.012 0.000 0.927 181 S HN 0.545 nan 8.310 nan 0.000 0.456 182 T N 1.895 116.458 114.554 0.014 0.000 2.622 182 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 182 T C 2.086 176.793 174.700 0.012 0.000 1.047 182 T CA 1.642 63.748 62.100 0.010 0.000 1.159 182 T CB -0.969 67.904 68.868 0.009 0.000 0.863 182 T HN 0.597 nan 8.240 nan 0.000 0.422 183 A N 1.909 124.743 122.820 0.023 0.000 1.948 183 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 183 A C 2.289 179.898 177.584 0.041 0.000 1.177 183 A CA 1.343 53.400 52.037 0.032 0.000 0.636 183 A CB -0.965 18.062 19.000 0.045 0.000 0.815 183 A HN 0.453 nan 8.150 nan 0.000 0.449 184 L N -0.548 120.706 121.223 0.051 0.000 2.079 184 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 184 L C 2.290 179.163 176.870 0.006 0.000 1.081 184 L CA 1.887 56.772 54.840 0.075 0.000 0.752 184 L CB -0.725 41.383 42.059 0.081 0.000 0.896 184 L HN 0.481 nan 8.230 nan 0.000 0.433 185 L N -0.652 120.563 121.223 -0.013 0.000 2.023 185 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 185 L C 2.856 179.681 176.870 -0.074 0.000 1.073 185 L CA 0.840 55.651 54.840 -0.048 0.000 0.745 185 L CB -0.683 41.358 42.059 -0.029 0.000 0.900 185 L HN 0.277 nan 8.230 nan 0.000 0.435 186 R N 1.093 121.567 120.500 -0.044 0.000 2.133 186 R HA -0.227 4.113 4.340 -0.000 0.000 0.245 186 R C 2.136 178.389 176.300 -0.079 0.000 1.137 186 R CA 2.026 58.100 56.100 -0.043 0.000 0.947 186 R CB -0.910 29.382 30.300 -0.014 0.000 0.865 186 R HN 0.362 nan 8.270 nan 0.000 0.437 187 L N 0.300 121.472 121.223 -0.084 0.000 2.083 187 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 187 L C 2.874 179.489 176.870 -0.425 0.000 1.083 187 L CA 1.215 55.962 54.840 -0.154 0.000 0.752 187 L CB -0.512 41.549 42.059 0.002 0.000 0.899 187 L HN 0.169 nan 8.230 nan 0.000 0.433 188 R N 0.271 120.495 120.500 -0.460 0.000 2.120 188 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 188 R C 2.407 178.522 176.300 -0.309 0.000 1.123 188 R CA 1.215 56.999 56.100 -0.527 0.000 0.975 188 R CB -0.257 29.856 30.300 -0.311 0.000 0.866 188 R HN 0.446 nan 8.270 nan 0.000 0.446 189 R N 0.735 121.116 120.500 -0.198 0.000 2.064 189 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 189 R C 2.211 178.442 176.300 -0.116 0.000 1.144 189 R CA 1.463 57.489 56.100 -0.124 0.000 0.932 189 R CB -0.297 29.953 30.300 -0.083 0.000 0.833 189 R HN 0.328 nan 8.270 nan 0.000 0.429 190 E N 1.228 121.362 120.200 -0.110 0.000 2.147 190 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 190 E C 1.993 178.544 176.600 -0.083 0.000 1.005 190 E CA 1.039 57.394 56.400 -0.075 0.000 0.810 190 E CB -0.290 29.377 29.700 -0.055 0.000 0.736 190 E HN 0.235 nan 8.360 nan 0.000 0.460 191 L N 0.827 121.957 121.223 -0.155 0.000 2.083 191 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 191 L C 2.205 179.030 176.870 -0.075 0.000 1.083 191 L CA 2.102 56.867 54.840 -0.125 0.000 0.752 191 L CB -0.752 41.143 42.059 -0.273 0.000 0.899 191 L HN 0.098 nan 8.230 nan 0.000 0.433 192 A N -0.460 122.306 122.820 -0.090 0.000 1.975 192 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 192 A C 2.047 179.609 177.584 -0.038 0.000 1.170 192 A CA 0.997 53.001 52.037 -0.055 0.000 0.656 192 A CB -0.552 18.412 19.000 -0.060 0.000 0.821 192 A HN 0.625 nan 8.150 nan 0.000 0.449 193 S N -0.523 115.152 115.700 -0.042 0.000 2.859 193 S HA 0.364 4.834 4.470 -0.000 0.000 0.245 193 S C 1.376 175.965 174.600 -0.019 0.000 1.008 193 S CA 0.823 59.007 58.200 -0.028 0.000 1.089 193 S CB -1.081 62.102 63.200 -0.029 0.000 0.798 193 S HN 1.739 nan 8.310 nan 0.000 0.477 194 G N 1.445 110.236 108.800 -0.015 0.000 2.230 194 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.270 194 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.270 194 G C 0.714 175.613 174.900 -0.001 0.000 0.987 194 G CA 0.891 45.988 45.100 -0.005 0.000 0.664 194 G HN 0.645 nan 8.290 nan 0.000 0.539 195 Q N -1.252 118.544 119.800 -0.007 0.000 2.541 195 Q HA 0.252 4.592 4.340 -0.000 0.000 0.215 195 Q C 0.182 176.188 176.000 0.010 0.000 0.977 195 Q CA 0.433 56.235 55.803 -0.001 0.000 0.934 195 Q CB -0.059 28.674 28.738 -0.008 0.000 0.988 195 Q HN 0.470 nan 8.270 nan 0.000 0.521 196 L N 0.325 121.556 121.223 0.014 0.000 2.381 196 L HA 0.284 4.624 4.340 -0.000 0.000 0.268 196 L C -0.762 176.135 176.870 0.045 0.000 0.997 196 L CA -0.475 54.389 54.840 0.039 0.000 0.818 196 L CB 2.109 44.200 42.059 0.053 0.000 1.310 196 L HN -0.053 nan 8.230 nan 0.000 0.416 197 E N 4.002 124.234 120.200 0.053 0.000 2.238 197 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 197 E C -0.208 176.424 176.600 0.054 0.000 1.136 197 E CA -0.465 55.962 56.400 0.045 0.000 0.929 197 E CB 0.341 30.065 29.700 0.040 0.000 1.010 197 E HN 0.274 nan 8.360 nan 0.000 0.440 198 R N 2.204 122.731 120.500 0.045 0.000 2.758 198 R HA -0.021 4.319 4.340 -0.000 0.000 0.263 198 R C 0.182 176.505 176.300 0.039 0.000 1.010 198 R CA 0.837 56.966 56.100 0.049 0.000 1.114 198 R CB 0.907 31.228 30.300 0.034 0.000 0.985 198 R HN 0.686 nan 8.270 nan 0.000 0.439 199 A N 0.188 123.032 122.820 0.040 0.000 2.591 199 A HA 0.377 4.697 4.320 -0.000 0.000 0.204 199 A C 0.443 178.036 177.584 0.016 0.000 1.410 199 A CA 0.691 52.738 52.037 0.016 0.000 1.065 199 A CB 0.831 19.829 19.000 -0.004 0.000 1.362 199 A HN 0.826 nan 8.150 nan 0.000 0.566 200 G N -0.453 108.367 108.800 0.033 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 -2.187 172.742 174.900 0.050 0.000 1.331 200 G CA -0.621 44.498 45.100 0.032 0.000 0.905 200 G HN -0.007 nan 8.290 nan 0.000 0.587 201 D N 1.411 121.837 120.400 0.043 0.000 2.472 201 D HA 0.126 4.766 4.640 -0.000 0.000 0.248 201 D C 0.892 177.240 176.300 0.079 0.000 1.174 201 D CA 0.584 54.614 54.000 0.050 0.000 0.883 201 D CB 0.543 41.365 40.800 0.036 0.000 1.149 201 D HN 0.518 nan 8.370 nan 0.000 0.488 202 N N 0.029 118.797 118.700 0.113 0.000 2.800 202 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 202 N C -0.822 174.887 175.510 0.331 0.000 1.078 202 N CA 1.099 54.276 53.050 0.211 0.000 0.804 202 N CB -0.692 37.889 38.487 0.157 0.000 1.135 202 N HN 0.599 nan 8.380 nan 0.000 0.565 203 A N -0.345 122.606 122.820 0.220 0.000 2.374 203 A HA 0.840 5.160 4.320 -0.000 0.000 0.305 203 A C -0.284 177.388 177.584 0.146 0.000 1.053 203 A CA 0.156 52.260 52.037 0.111 0.000 0.726 203 A CB 1.788 20.794 19.000 0.011 0.000 1.229 203 A HN 0.365 nan 8.150 nan 0.000 0.431 204 A N 2.373 125.271 122.820 0.130 0.000 2.337 204 A HA 0.672 4.992 4.320 -0.000 0.000 0.329 204 A C -0.026 177.567 177.584 0.015 0.000 1.146 204 A CA -0.679 51.444 52.037 0.144 0.000 0.800 204 A CB 0.589 19.773 19.000 0.306 0.000 1.220 204 A HN 0.779 nan 8.150 nan 0.000 0.472 205 K N 0.689 121.099 120.400 0.018 0.000 2.436 205 K HA 0.402 4.722 4.320 -0.000 0.000 0.275 205 K C -0.687 175.909 176.600 -0.006 0.000 0.999 205 K CA 0.261 56.538 56.287 -0.017 0.000 0.980 205 K CB 0.619 33.122 32.500 0.005 0.000 0.919 205 K HN 0.423 nan 8.250 nan 0.000 0.484 206 V N 1.083 120.973 119.914 -0.041 0.000 3.114 206 V HA 0.281 4.401 4.120 -0.000 0.000 0.308 206 V C -0.663 175.530 176.094 0.164 0.000 1.168 206 V CA -0.965 61.358 62.300 0.039 0.000 1.015 206 V CB 2.478 34.309 31.823 0.013 0.000 1.050 206 V HN 0.763 nan 8.190 nan 0.000 0.433 207 S N 1.891 117.750 115.700 0.265 0.000 2.568 207 S HA 0.807 5.277 4.470 -0.000 0.000 0.302 207 S C -1.084 173.741 174.600 0.374 0.000 1.082 207 S CA -0.455 57.953 58.200 0.346 0.000 1.009 207 S CB 1.791 65.107 63.200 0.194 0.000 1.069 207 S HN 0.529 nan 8.310 nan 0.000 0.500 208 L N 2.506 123.883 121.223 0.258 0.000 2.329 208 L HA 0.594 4.934 4.340 -0.000 0.000 0.279 208 L C -0.529 176.362 176.870 0.034 0.000 1.014 208 L CA -0.203 54.615 54.840 -0.036 0.000 0.814 208 L CB 1.254 42.909 42.059 -0.673 0.000 1.257 208 L HN 0.638 nan 8.230 nan 0.000 0.424 209 K N 6.010 126.434 120.400 0.042 0.000 2.572 209 K HA 0.454 4.774 4.320 -0.000 0.000 0.244 209 K C -1.136 175.502 176.600 0.064 0.000 0.965 209 K CA -0.564 55.769 56.287 0.078 0.000 0.943 209 K CB 0.608 33.177 32.500 0.116 0.000 1.154 209 K HN 0.669 nan 8.250 nan 0.000 0.447 210 L N 3.519 124.760 121.223 0.029 0.000 2.499 210 L HA -0.024 4.316 4.340 -0.000 0.000 0.281 210 L C 1.680 178.582 176.870 0.053 0.000 1.234 210 L CA 0.167 55.014 54.840 0.012 0.000 0.839 210 L CB 0.353 42.420 42.059 0.013 0.000 1.104 210 L HN 0.752 nan 8.230 nan 0.000 0.500 211 E N -0.385 119.842 120.200 0.046 0.000 2.463 211 E HA -0.241 4.109 4.350 -0.000 0.000 0.201 211 E C 0.845 177.471 176.600 0.044 0.000 1.045 211 E CA 0.928 57.365 56.400 0.061 0.000 0.872 211 E CB -0.077 29.650 29.700 0.044 0.000 0.797 211 E HN 0.740 nan 8.360 nan 0.000 0.538 212 D N 0.569 120.992 120.400 0.037 0.000 2.117 212 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 212 D C 1.598 177.918 176.300 0.033 0.000 0.982 212 D CA 2.324 56.341 54.000 0.029 0.000 0.828 212 D CB 0.025 40.842 40.800 0.028 0.000 0.967 212 D HN 0.376 nan 8.370 nan 0.000 0.464 213 G N -0.766 108.062 108.800 0.046 0.000 2.428 213 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.199 213 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.199 213 G C 0.418 175.343 174.900 0.043 0.000 1.005 213 G CA 0.467 45.594 45.100 0.045 0.000 0.671 213 G HN 0.621 nan 8.290 nan 0.000 0.485 214 S N 0.861 116.585 115.700 0.041 0.000 2.587 214 S HA 0.545 5.015 4.470 -0.000 0.000 0.260 214 S C -0.050 174.583 174.600 0.055 0.000 1.353 214 S CA 0.058 58.283 58.200 0.041 0.000 0.995 214 S CB 1.273 64.497 63.200 0.040 0.000 0.912 214 S HN 0.339 nan 8.310 nan 0.000 0.568 215 Q N 1.238 121.069 119.800 0.052 0.000 2.400 215 Q HA 0.236 4.576 4.340 -0.000 0.000 0.255 215 Q C -1.228 174.819 176.000 0.079 0.000 1.008 215 Q CA -0.423 55.420 55.803 0.066 0.000 0.841 215 Q CB 1.082 29.847 28.738 0.046 0.000 1.220 215 Q HN 0.773 nan 8.270 nan 0.000 0.474 216 Y N 6.563 126.845 120.300 -0.031 0.000 2.804 216 Y HA -0.065 4.485 4.550 -0.000 0.000 0.338 216 Y C -1.120 174.779 175.900 -0.002 0.000 1.252 216 Y CA -0.996 57.077 58.100 -0.045 0.000 1.576 216 Y CB 0.555 38.938 38.460 -0.129 0.000 1.223 216 Y HN 0.503 nan 8.280 nan 0.000 0.536 217 P HA -0.251 nan 4.420 nan 0.000 0.217 217 P C 0.130 177.267 177.300 -0.272 0.000 1.158 217 P CA 1.574 64.487 63.100 -0.311 0.000 0.887 217 P CB 0.297 31.802 31.700 -0.324 0.000 0.792 218 L N -0.321 120.613 121.223 -0.480 0.000 2.469 218 L HA 0.316 4.656 4.340 -0.000 0.000 0.253 218 L C 1.006 178.015 176.870 0.232 0.000 1.143 218 L CA -0.722 54.059 54.840 -0.099 0.000 0.804 218 L CB 0.385 42.418 42.059 -0.042 0.000 1.214 218 L HN 0.063 nan 8.230 nan 0.000 0.476 219 E N -0.703 119.651 120.200 0.255 0.000 2.408 219 E HA 0.780 5.130 4.350 -0.000 0.000 0.275 219 E C -0.930 175.721 176.600 0.086 0.000 0.935 219 E CA -0.975 55.612 56.400 0.312 0.000 0.775 219 E CB 2.322 32.123 29.700 0.169 0.000 1.277 219 E HN 0.624 nan 8.360 nan 0.000 0.455 220 G N 0.521 109.150 108.800 -0.285 0.000 2.827 220 G HA2 0.432 4.392 3.960 -0.000 0.000 0.296 220 G HA3 0.432 4.392 3.960 -0.000 0.000 0.296 220 G C -1.050 173.560 174.900 -0.484 0.000 1.362 220 G CA -1.209 43.621 45.100 -0.450 0.000 0.809 220 G HN 0.386 nan 8.290 nan 0.000 0.522 221 R N -0.900 119.392 120.500 -0.346 0.000 2.643 221 R HA 0.340 4.680 4.340 -0.000 0.000 0.270 221 R C -0.881 175.241 176.300 -0.296 0.000 1.061 221 R CA -0.332 55.622 56.100 -0.242 0.000 1.107 221 R CB 0.912 31.132 30.300 -0.133 0.000 0.999 221 R HN 0.248 nan 8.270 nan 0.000 0.460 222 L N 2.993 124.053 121.223 -0.271 0.000 2.457 222 L HA 0.230 4.570 4.340 -0.000 0.000 0.252 222 L C -0.719 175.832 176.870 -0.532 0.000 1.132 222 L CA -0.346 54.278 54.840 -0.360 0.000 0.938 222 L CB 0.935 42.769 42.059 -0.375 0.000 1.246 222 L HN 0.423 nan 8.230 nan 0.000 0.476 223 E N 2.775 122.781 120.200 -0.324 0.000 2.465 223 E HA -0.030 4.320 4.350 -0.000 0.000 0.260 223 E C 0.282 176.666 176.600 -0.361 0.000 0.980 223 E CA 0.555 56.808 56.400 -0.245 0.000 0.927 223 E CB 0.463 30.104 29.700 -0.099 0.000 0.934 223 E HN 0.546 nan 8.360 nan 0.000 0.459 224 F N 0.306 120.250 119.950 -0.011 0.000 2.776 224 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 224 F C 1.611 177.400 175.800 -0.019 0.000 1.116 224 F CA -0.137 57.856 58.000 -0.012 0.000 1.375 224 F CB 0.373 39.369 39.000 -0.007 0.000 1.109 224 F HN 0.191 nan 8.300 nan 0.000 0.585 225 S N 1.726 117.488 115.700 0.103 0.000 2.525 225 S HA 0.057 4.527 4.470 -0.000 0.000 0.285 225 S C 0.040 174.648 174.600 0.013 0.000 1.283 225 S CA -0.906 57.325 58.200 0.052 0.000 1.072 225 S CB 0.118 63.329 63.200 0.019 0.000 0.867 225 S HN 0.387 nan 8.310 nan 0.000 0.492 226 E N 3.027 123.236 120.200 0.016 0.000 2.398 226 E HA 0.264 4.614 4.350 -0.000 0.000 0.263 226 E C 0.212 176.787 176.600 -0.041 0.000 1.046 226 E CA -0.668 55.728 56.400 -0.007 0.000 0.908 226 E CB 0.654 30.355 29.700 0.002 0.000 0.963 226 E HN 0.303 nan 8.360 nan 0.000 0.431 227 V N 0.933 120.810 119.914 -0.062 0.000 3.307 227 V HA 0.166 4.286 4.120 -0.000 0.000 0.244 227 V C 0.183 176.236 176.094 -0.069 0.000 1.196 227 V CA 0.861 63.108 62.300 -0.088 0.000 1.132 227 V CB -0.012 31.727 31.823 -0.140 0.000 0.875 227 V HN 0.867 nan 8.190 nan 0.000 0.468 228 S N -0.865 114.803 115.700 -0.053 0.000 2.578 228 S HA 0.692 5.162 4.470 -0.000 0.000 0.272 228 S C -1.473 173.111 174.600 -0.028 0.000 1.145 228 S CA -0.610 57.566 58.200 -0.041 0.000 0.835 228 S CB 2.227 65.398 63.200 -0.047 0.000 1.104 228 S HN 0.022 nan 8.310 nan 0.000 0.458 229 V N 1.614 121.515 119.914 -0.021 0.000 2.569 229 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 229 V C -1.185 174.902 176.094 -0.011 0.000 1.044 229 V CA -0.750 61.542 62.300 -0.013 0.000 0.874 229 V CB 1.843 33.661 31.823 -0.008 0.000 1.002 229 V HN 0.977 nan 8.190 nan 0.000 0.424 230 D N 3.915 124.309 120.400 -0.009 0.000 2.470 230 D HA 0.123 4.763 4.640 -0.000 0.000 0.226 230 D C 1.142 177.439 176.300 -0.004 0.000 1.196 230 D CA 0.070 54.065 54.000 -0.007 0.000 0.979 230 D CB 1.078 41.875 40.800 -0.005 0.000 1.059 230 D HN 0.643 nan 8.370 nan 0.000 0.515 231 E N 0.886 121.083 120.200 -0.005 0.000 2.273 231 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 231 E C 1.958 178.557 176.600 -0.001 0.000 1.002 231 E CA 0.621 57.020 56.400 -0.003 0.000 0.828 231 E CB 0.147 29.845 29.700 -0.004 0.000 0.747 231 E HN 0.440 nan 8.360 nan 0.000 0.491 232 G N 0.009 108.808 108.800 -0.001 0.000 2.650 232 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 232 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 232 G C 1.316 176.218 174.900 0.002 0.000 1.136 232 G CA 0.862 45.962 45.100 0.000 0.000 0.789 232 G HN 0.170 nan 8.290 nan 0.000 0.536 233 T N -1.306 113.250 114.554 0.002 0.000 2.954 233 T HA 0.363 4.713 4.350 -0.000 0.000 0.252 233 T C 1.911 176.615 174.700 0.005 0.000 0.983 233 T CA 0.854 62.957 62.100 0.005 0.000 0.941 233 T CB 0.665 69.537 68.868 0.006 0.000 1.141 233 T HN 0.814 nan 8.240 nan 0.000 0.500 234 G N 2.466 111.268 108.800 0.003 0.000 2.234 234 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 234 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 234 G C 0.483 175.387 174.900 0.006 0.000 0.987 234 G CA 0.409 45.511 45.100 0.004 0.000 0.625 234 G HN 0.973 nan 8.290 nan 0.000 0.532 235 S N -0.156 115.548 115.700 0.007 0.000 2.572 235 S HA 0.626 5.096 4.470 -0.000 0.000 0.279 235 S C 0.401 175.005 174.600 0.006 0.000 1.341 235 S CA -0.005 58.201 58.200 0.010 0.000 1.043 235 S CB 2.339 65.546 63.200 0.011 0.000 0.887 235 S HN 1.124 nan 8.310 nan 0.000 0.516 236 V N 1.690 121.610 119.914 0.011 0.000 2.975 236 V HA 0.650 4.770 4.120 -0.000 0.000 0.318 236 V C 0.312 176.406 176.094 0.000 0.000 1.077 236 V CA -0.798 61.505 62.300 0.006 0.000 1.000 236 V CB 1.938 33.771 31.823 0.018 0.000 1.066 236 V HN 1.032 nan 8.190 nan 0.000 0.452 237 T N 3.613 118.158 114.554 -0.014 0.000 2.881 237 T HA 0.670 5.020 4.350 -0.000 0.000 0.291 237 T C -0.499 174.172 174.700 -0.048 0.000 0.990 237 T CA -0.165 61.916 62.100 -0.031 0.000 0.976 237 T CB 0.779 69.619 68.868 -0.047 0.000 0.970 237 T HN 0.621 nan 8.240 nan 0.000 0.438 238 I N 0.268 120.807 120.570 -0.051 0.000 3.067 238 I HA 0.772 4.942 4.170 -0.000 0.000 0.312 238 I C -0.512 175.538 176.117 -0.112 0.000 1.073 238 I CA -1.548 59.703 61.300 -0.083 0.000 1.016 238 I CB 2.033 39.990 38.000 -0.072 0.000 1.227 238 I HN 0.257 nan 8.210 nan 0.000 0.456 239 R N 1.761 122.171 120.500 -0.149 0.000 2.534 239 R HA 0.770 5.110 4.340 -0.000 0.000 0.301 239 R C -0.881 175.386 176.300 -0.055 0.000 0.961 239 R CA -0.761 55.264 56.100 -0.125 0.000 0.871 239 R CB 2.200 32.315 30.300 -0.309 0.000 1.170 239 R HN 0.879 nan 8.270 nan 0.000 0.446 240 A N 2.225 125.074 122.820 0.049 0.000 2.295 240 A HA 0.625 4.945 4.320 -0.000 0.000 0.318 240 A C -0.587 177.087 177.584 0.150 0.000 1.134 240 A CA -0.569 51.480 52.037 0.018 0.000 0.827 240 A CB 1.267 20.346 19.000 0.131 0.000 1.136 240 A HN 0.438 nan 8.150 nan 0.000 0.493 241 V N 2.334 122.211 119.914 -0.063 0.000 2.385 241 V HA 0.345 4.465 4.120 -0.000 0.000 0.277 241 V C -1.279 174.722 176.094 -0.155 0.000 1.012 241 V CA -0.145 62.181 62.300 0.043 0.000 0.832 241 V CB 0.081 31.977 31.823 0.121 0.000 1.028 241 V HN 0.683 nan 8.190 nan 0.000 0.436 242 F N 5.047 124.985 119.950 -0.019 0.000 2.397 242 F HA 0.638 5.165 4.527 -0.000 0.000 0.331 242 F C -2.112 173.662 175.800 -0.043 0.000 1.090 242 F CA -2.784 55.210 58.000 -0.010 0.000 1.065 242 F CB 1.236 40.217 39.000 -0.031 0.000 1.184 242 F HN 0.258 nan 8.300 nan 0.000 0.499 243 P HA 0.163 nan 4.420 nan 0.000 0.279 243 P C -0.771 176.633 177.300 0.174 0.000 1.239 243 P CA -0.233 62.924 63.100 0.095 0.000 0.789 243 P CB 0.610 32.359 31.700 0.081 0.000 0.933 244 N N 2.169 120.906 118.700 0.063 0.000 2.687 244 N HA 0.239 4.979 4.740 -0.000 0.000 0.275 244 N C -2.660 172.877 175.510 0.045 0.000 1.789 244 N CA -2.093 51.012 53.050 0.091 0.000 0.806 244 N CB 0.417 38.900 38.487 -0.007 0.000 1.256 244 N HN 0.170 nan 8.380 nan 0.000 0.500 245 P HA 0.302 nan 4.420 nan 0.000 0.279 245 P C -0.264 177.055 177.300 0.033 0.000 1.282 245 P CA 0.112 63.221 63.100 0.016 0.000 0.788 245 P CB 0.768 32.471 31.700 0.006 0.000 1.139 246 N N -1.338 117.372 118.700 0.017 0.000 2.946 246 N HA -0.247 4.493 4.740 -0.000 0.000 0.228 246 N C 0.509 176.035 175.510 0.027 0.000 0.873 246 N CA 1.366 54.429 53.050 0.021 0.000 1.029 246 N CB -2.222 36.282 38.487 0.027 0.000 1.047 246 N HN 0.716 nan 8.380 nan 0.000 0.612 247 N N 0.846 119.562 118.700 0.027 0.000 2.725 247 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 247 N C 0.426 175.952 175.510 0.026 0.000 1.103 247 N CA 1.417 54.477 53.050 0.017 0.000 0.707 247 N CB -0.634 37.857 38.487 0.006 0.000 1.043 247 N HN 0.654 nan 8.380 nan 0.000 0.553 248 E N -0.222 120.015 120.200 0.062 0.000 2.110 248 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 248 E C 0.616 177.227 176.600 0.019 0.000 0.988 248 E CA 0.713 57.157 56.400 0.073 0.000 0.804 248 E CB 0.141 29.945 29.700 0.173 0.000 0.745 248 E HN 0.443 nan 8.360 nan 0.000 0.458 249 L N 1.956 123.156 121.223 -0.038 0.000 2.305 249 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 249 L C -0.230 176.590 176.870 -0.083 0.000 1.085 249 L CA -0.244 54.516 54.840 -0.133 0.000 0.813 249 L CB 0.668 42.547 42.059 -0.300 0.000 1.157 249 L HN 0.021 nan 8.230 nan 0.000 0.436 250 L N 4.003 125.184 121.223 -0.070 0.000 2.354 250 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 250 L C -2.374 174.470 176.870 -0.043 0.000 1.008 250 L CA -2.179 52.637 54.840 -0.041 0.000 0.819 250 L CB 2.338 44.387 42.059 -0.017 0.000 1.339 250 L HN 0.307 nan 8.230 nan 0.000 0.420 251 P HA 0.089 nan 4.420 nan 0.000 0.265 251 P C 0.642 177.920 177.300 -0.036 0.000 1.187 251 P CA 0.812 63.893 63.100 -0.030 0.000 0.766 251 P CB 0.640 32.333 31.700 -0.011 0.000 0.820 252 G N 1.320 110.074 108.800 -0.076 0.000 2.194 252 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 252 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 252 G C 0.183 175.028 174.900 -0.091 0.000 0.987 252 G CA -0.300 44.742 45.100 -0.095 0.000 0.635 252 G HN 0.443 nan 8.290 nan 0.000 0.520 253 M N 0.476 120.040 119.600 -0.061 0.000 2.238 253 M HA 0.481 4.960 4.480 -0.000 0.000 0.347 253 M C -0.278 175.994 176.300 -0.046 0.000 1.173 253 M CA 0.169 55.485 55.300 0.028 0.000 1.147 253 M CB 0.261 32.843 32.600 -0.029 0.000 1.547 253 M HN 0.038 nan 8.290 nan 0.000 0.455 254 F N 3.133 123.026 119.950 -0.094 0.000 2.335 254 F HA 0.392 4.919 4.527 -0.000 0.000 0.365 254 F C 0.394 176.081 175.800 -0.189 0.000 1.122 254 F CA -0.811 57.111 58.000 -0.130 0.000 1.151 254 F CB 0.002 38.938 39.000 -0.107 0.000 1.282 254 F HN 0.302 nan 8.300 nan 0.000 0.513 255 V N 0.005 119.845 119.914 -0.123 0.000 3.352 255 V HA 0.647 4.767 4.120 -0.000 0.000 0.299 255 V C -0.730 175.154 176.094 -0.351 0.000 1.228 255 V CA -0.656 61.539 62.300 -0.176 0.000 1.017 255 V CB 2.138 33.866 31.823 -0.158 0.000 1.237 255 V HN 0.544 nan 8.190 nan 0.000 0.472 256 H N 0.152 119.225 119.070 0.004 0.000 2.934 256 H HA 0.736 5.292 4.556 -0.000 0.000 0.340 256 H C -0.262 175.094 175.328 0.047 0.000 1.008 256 H CA 0.231 56.299 56.048 0.032 0.000 1.317 256 H CB 1.614 31.400 29.762 0.040 0.000 1.670 256 H HN 1.150 nan 8.280 nan 0.000 0.516 257 A N 3.279 126.222 122.820 0.206 0.000 2.316 257 A HA 0.492 4.812 4.320 -0.000 0.000 0.284 257 A C -0.174 177.520 177.584 0.183 0.000 1.115 257 A CA -0.499 51.670 52.037 0.220 0.000 0.812 257 A CB 0.733 19.859 19.000 0.211 0.000 1.064 257 A HN 0.715 nan 8.150 nan 0.000 0.489 258 Q N 0.792 120.698 119.800 0.177 0.000 2.337 258 Q HA 0.702 5.042 4.340 -0.000 0.000 0.270 258 Q C -1.190 174.876 176.000 0.110 0.000 1.043 258 Q CA -0.256 55.623 55.803 0.126 0.000 0.794 258 Q CB 2.334 31.139 28.738 0.112 0.000 1.281 258 Q HN 0.705 nan 8.270 nan 0.000 0.446 259 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 54.892 54.840 0.087 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