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_C 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 0.000 174.731 174.700 0.051 0.000 1.109 29 T CA 0.000 62.125 62.100 0.042 0.000 1.349 29 T CB 0.000 68.900 68.868 0.054 0.000 0.612 30 E N 2.391 122.613 120.200 0.036 0.000 2.145 30 E HA 0.516 4.866 4.350 0.000 0.000 0.270 30 E C -0.712 175.949 176.600 0.102 0.000 0.906 30 E CA -0.642 55.787 56.400 0.047 0.000 0.761 30 E CB 1.214 30.877 29.700 -0.061 0.000 1.116 30 E HN 0.408 nan 8.360 nan 0.000 0.408 31 L N 6.094 127.410 121.223 0.155 0.000 2.272 31 L HA 0.442 4.782 4.340 0.000 0.000 0.289 31 L C -2.101 174.903 176.870 0.223 0.000 1.032 31 L CA -2.148 52.789 54.840 0.161 0.000 0.810 31 L CB 0.962 43.090 42.059 0.115 0.000 1.205 31 L HN 0.291 nan 8.230 nan 0.000 0.422 32 P HA 0.365 nan 4.420 nan 0.000 0.278 32 P C -0.347 176.946 177.300 -0.011 0.000 1.238 32 P CA 0.014 63.170 63.100 0.092 0.000 0.794 32 P CB 2.033 33.818 31.700 0.141 0.000 0.955 33 G N 1.725 110.460 108.800 -0.109 0.000 2.559 33 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 33 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 33 G C -1.481 173.307 174.900 -0.187 0.000 1.424 33 G CA -0.684 44.353 45.100 -0.106 0.000 0.786 33 G HN 0.334 nan 8.290 nan 0.000 0.485 34 R N 0.227 120.608 120.500 -0.199 0.000 2.637 34 R HA 0.643 4.983 4.340 0.000 0.000 0.291 34 R C 0.039 176.241 176.300 -0.163 0.000 0.963 34 R CA -0.578 55.354 56.100 -0.281 0.000 0.901 34 R CB 1.426 31.509 30.300 -0.361 0.000 1.160 34 R HN 0.837 nan 8.270 nan 0.000 0.457 35 T N 0.020 114.477 114.554 -0.160 0.000 2.910 35 T HA 0.468 4.818 4.350 0.000 0.000 0.293 35 T C 0.167 174.839 174.700 -0.046 0.000 1.015 35 T CA -0.704 61.344 62.100 -0.087 0.000 1.094 35 T CB 0.916 69.714 68.868 -0.116 0.000 0.968 35 T HN 0.329 nan 8.240 nan 0.000 0.521 36 N N -0.125 118.596 118.700 0.036 0.000 2.396 36 N HA 0.523 5.263 4.740 0.000 0.000 0.275 36 N C -0.725 174.852 175.510 0.111 0.000 1.218 36 N CA -0.678 52.409 53.050 0.062 0.000 0.812 36 N CB 2.189 40.722 38.487 0.078 0.000 1.592 36 N HN 0.976 nan 8.380 nan 0.000 0.480 37 A N 0.633 123.501 122.820 0.081 0.000 2.531 37 A HA 0.046 4.366 4.320 0.000 0.000 0.236 37 A C 0.863 178.528 177.584 0.135 0.000 1.062 37 A CA 0.102 52.188 52.037 0.081 0.000 0.760 37 A CB -0.248 18.783 19.000 0.052 0.000 0.995 37 A HN 0.702 nan 8.150 nan 0.000 0.501 38 F N 1.202 121.071 119.950 -0.134 0.000 2.259 38 F HA 0.109 4.636 4.527 0.000 0.000 0.298 38 F C 1.196 176.953 175.800 -0.072 0.000 1.088 38 F CA 1.680 59.480 58.000 -0.334 0.000 1.358 38 F CB 0.066 38.830 39.000 -0.392 0.000 1.040 38 F HN 0.636 nan 8.300 nan 0.000 0.505 39 R N 0.059 120.583 120.500 0.040 0.000 2.594 39 R HA 0.509 4.849 4.340 0.000 0.000 0.265 39 R C -1.981 174.329 176.300 0.015 0.000 1.070 39 R CA -0.551 55.540 56.100 -0.015 0.000 0.909 39 R CB 1.519 31.821 30.300 0.002 0.000 1.243 39 R HN 0.022 nan 8.270 nan 0.000 0.455 40 I N 2.459 123.028 120.570 -0.001 0.000 2.569 40 I HA 0.646 4.816 4.170 0.000 0.000 0.290 40 I C -0.711 175.402 176.117 -0.006 0.000 1.088 40 I CA -0.824 60.476 61.300 0.000 0.000 1.047 40 I CB 2.192 40.193 38.000 0.002 0.000 1.237 40 I HN 0.728 nan 8.210 nan 0.000 0.421 41 A N 4.991 127.807 122.820 -0.007 0.000 2.454 41 A HA 0.786 5.106 4.320 0.000 0.000 0.302 41 A C -1.134 176.446 177.584 -0.007 0.000 1.079 41 A CA -0.596 51.436 52.037 -0.008 0.000 0.731 41 A CB 1.830 20.824 19.000 -0.010 0.000 1.299 41 A HN 0.719 nan 8.150 nan 0.000 0.413 42 E N 0.204 120.403 120.200 -0.001 0.000 2.195 42 E HA 0.532 4.882 4.350 0.000 0.000 0.271 42 E C -1.212 175.396 176.600 0.013 0.000 0.923 42 E CA -0.824 55.579 56.400 0.005 0.000 0.790 42 E CB 2.257 31.959 29.700 0.005 0.000 1.155 42 E HN 0.400 nan 8.360 nan 0.000 0.402 43 V N 3.245 123.176 119.914 0.028 0.000 2.370 43 V HA 0.486 4.606 4.120 0.000 0.000 0.279 43 V C 0.013 176.128 176.094 0.035 0.000 1.029 43 V CA -0.560 61.773 62.300 0.054 0.000 0.870 43 V CB 0.765 32.657 31.823 0.115 0.000 0.984 43 V HN 0.606 nan 8.190 nan 0.000 0.451 44 R N 4.737 125.248 120.500 0.018 0.000 2.808 44 R HA 0.624 4.964 4.340 0.000 0.000 0.272 44 R C -2.854 173.431 176.300 -0.025 0.000 0.995 44 R CA -1.634 54.456 56.100 -0.017 0.000 0.917 44 R CB 2.870 33.158 30.300 -0.019 0.000 1.217 44 R HN 0.504 nan 8.270 nan 0.000 0.471 45 P HA 0.208 nan 4.420 nan 0.000 0.284 45 P C -1.094 176.150 177.300 -0.093 0.000 1.258 45 P CA -0.453 62.611 63.100 -0.060 0.000 0.824 45 P CB 1.298 32.952 31.700 -0.077 0.000 1.038 46 Q N -0.100 119.615 119.800 -0.142 0.000 2.055 46 Q HA 0.429 4.769 4.340 0.000 0.000 0.226 46 Q C -0.488 175.275 176.000 -0.396 0.000 0.805 46 Q CA -0.163 55.439 55.803 -0.335 0.000 1.072 46 Q CB 1.508 29.881 28.738 -0.608 0.000 1.219 46 Q HN 0.195 nan 8.270 nan 0.000 0.451 47 V N 0.060 119.856 119.914 -0.198 0.000 3.147 47 V HA 0.320 4.440 4.120 0.000 0.000 0.299 47 V C -1.663 174.426 176.094 -0.008 0.000 1.302 47 V CA -0.743 61.468 62.300 -0.149 0.000 1.015 47 V CB 2.635 34.313 31.823 -0.242 0.000 1.086 47 V HN 0.300 nan 8.190 nan 0.000 0.437 48 N N 2.276 121.039 118.700 0.106 0.000 2.518 48 N HA 0.757 5.497 4.740 0.000 0.000 0.283 48 N C -0.033 175.591 175.510 0.191 0.000 1.119 48 N CA 0.386 53.508 53.050 0.121 0.000 0.983 48 N CB 1.624 40.171 38.487 0.099 0.000 1.139 48 N HN 1.108 nan 8.380 nan 0.000 0.465 49 G N 0.827 109.686 108.800 0.099 0.000 2.323 49 G HA2 0.197 4.157 3.960 0.000 0.000 0.291 49 G HA3 0.197 4.157 3.960 0.000 0.000 0.291 49 G C -1.944 172.982 174.900 0.043 0.000 1.278 49 G CA -0.670 44.483 45.100 0.089 0.000 0.860 49 G HN 0.297 nan 8.290 nan 0.000 0.504 50 I N 1.294 121.889 120.570 0.041 0.000 2.404 50 I HA 0.359 4.529 4.170 0.000 0.000 0.293 50 I C 0.211 176.351 176.117 0.038 0.000 0.992 50 I CA -0.972 60.343 61.300 0.026 0.000 1.149 50 I CB 1.506 39.515 38.000 0.016 0.000 1.315 50 I HN 0.296 nan 8.210 nan 0.000 0.446 51 I N 6.899 127.485 120.570 0.027 0.000 2.680 51 I HA -0.098 4.072 4.170 0.000 0.000 0.286 51 I C 1.177 177.334 176.117 0.066 0.000 1.144 51 I CA 0.215 61.546 61.300 0.051 0.000 1.370 51 I CB 0.191 38.217 38.000 0.043 0.000 1.420 51 I HN 0.515 nan 8.210 nan 0.000 0.540 52 L N 7.799 129.069 121.223 0.078 0.000 2.007 52 L HA 0.035 4.375 4.340 0.000 0.000 0.205 52 L C 0.941 177.848 176.870 0.063 0.000 1.073 52 L CA 1.816 56.693 54.840 0.062 0.000 0.744 52 L CB -0.100 41.996 42.059 0.062 0.000 0.898 52 L HN 0.507 nan 8.230 nan 0.000 0.435 53 K N -1.029 119.422 120.400 0.085 0.000 2.469 53 K HA 0.398 4.718 4.320 0.000 0.000 0.254 53 K C -0.926 175.723 176.600 0.082 0.000 0.939 53 K CA -0.748 55.574 56.287 0.059 0.000 0.812 53 K CB 2.505 35.023 32.500 0.030 0.000 1.301 53 K HN -0.118 nan 8.250 nan 0.000 0.433 54 R N 3.917 124.404 120.500 -0.022 0.000 2.278 54 R HA 0.235 4.575 4.340 0.000 0.000 0.322 54 R C -0.392 175.727 176.300 -0.302 0.000 1.058 54 R CA -0.396 55.570 56.100 -0.222 0.000 0.991 54 R CB 0.074 30.172 30.300 -0.335 0.000 1.140 54 R HN 0.600 nan 8.270 nan 0.000 0.518 55 L N 5.845 126.959 121.223 -0.182 0.000 2.873 55 L HA 0.254 4.594 4.340 0.000 0.000 0.252 55 L C -0.550 176.324 176.870 0.007 0.000 1.266 55 L CA -0.179 54.616 54.840 -0.074 0.000 1.111 55 L CB -1.270 40.791 42.059 0.003 0.000 1.440 55 L HN 0.503 nan 8.230 nan 0.000 0.427 56 F N -2.031 117.820 119.950 -0.166 0.000 2.641 56 F HA 0.501 5.028 4.527 0.000 0.000 0.308 56 F C -0.597 175.145 175.800 -0.096 0.000 1.105 56 F CA -1.740 56.182 58.000 -0.130 0.000 0.964 56 F CB 1.211 40.115 39.000 -0.161 0.000 1.294 56 F HN -0.220 nan 8.300 nan 0.000 0.442 57 K N 2.983 123.479 120.400 0.160 0.000 2.276 57 K HA 0.179 4.499 4.320 0.000 0.000 0.285 57 K C -0.333 176.390 176.600 0.205 0.000 1.062 57 K CA -0.230 56.102 56.287 0.074 0.000 0.918 57 K CB 0.555 33.087 32.500 0.054 0.000 1.055 57 K HN 0.825 nan 8.250 nan 0.000 0.477 58 E N 2.363 122.629 120.200 0.110 0.000 2.502 58 E HA -0.074 4.277 4.350 0.000 0.000 0.261 58 E C 0.773 177.454 176.600 0.135 0.000 0.974 58 E CA 1.005 57.521 56.400 0.193 0.000 0.936 58 E CB 0.267 30.023 29.700 0.092 0.000 0.926 58 E HN 0.995 nan 8.360 nan 0.000 0.459 59 G N 2.473 111.351 108.800 0.129 0.000 2.179 59 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 59 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 59 G C 0.472 175.405 174.900 0.055 0.000 0.977 59 G CA 0.575 45.718 45.100 0.071 0.000 0.641 59 G HN 0.682 nan 8.290 nan 0.000 0.533 60 S N -0.769 114.974 115.700 0.073 0.000 2.607 60 S HA 0.649 5.119 4.470 0.000 0.000 0.272 60 S C -0.391 174.216 174.600 0.012 0.000 1.166 60 S CA -0.292 57.935 58.200 0.046 0.000 1.021 60 S CB 1.719 64.959 63.200 0.066 0.000 1.113 60 S HN 0.116 nan 8.310 nan 0.000 0.531 61 D N 0.385 120.787 120.400 0.003 0.000 2.344 61 D HA 0.536 5.176 4.640 0.000 0.000 0.239 61 D C -1.220 175.064 176.300 -0.027 0.000 1.064 61 D CA -0.218 53.772 54.000 -0.017 0.000 0.829 61 D CB 1.918 42.712 40.800 -0.011 0.000 1.129 61 D HN 0.335 nan 8.370 nan 0.000 0.506 62 V N 2.520 122.402 119.914 -0.054 0.000 2.815 62 V HA 0.448 4.568 4.120 0.000 0.000 0.314 62 V C -0.869 175.194 176.094 -0.052 0.000 1.064 62 V CA -0.639 61.621 62.300 -0.066 0.000 0.952 62 V CB 2.195 33.936 31.823 -0.137 0.000 1.020 62 V HN 0.340 nan 8.190 nan 0.000 0.439 63 K N 3.967 124.343 120.400 -0.041 0.000 2.159 63 K HA 0.736 5.056 4.320 0.000 0.000 0.266 63 K C -0.165 176.416 176.600 -0.030 0.000 0.975 63 K CA -0.294 55.976 56.287 -0.029 0.000 0.865 63 K CB 1.772 34.261 32.500 -0.019 0.000 1.087 63 K HN 0.919 nan 8.250 nan 0.000 0.446 64 A N 1.323 124.129 122.820 -0.023 0.000 2.567 64 A HA 0.343 4.663 4.320 0.000 0.000 0.240 64 A C 1.230 178.803 177.584 -0.018 0.000 1.053 64 A CA 1.157 53.182 52.037 -0.020 0.000 0.755 64 A CB -0.729 18.264 19.000 -0.012 0.000 0.978 64 A HN 0.982 nan 8.150 nan 0.000 0.507 65 G N 0.662 109.452 108.800 -0.017 0.000 2.194 65 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 65 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 65 G C 0.397 175.289 174.900 -0.013 0.000 0.987 65 G CA 0.462 45.553 45.100 -0.015 0.000 0.635 65 G HN 1.128 nan 8.290 nan 0.000 0.520 66 Q N 0.748 120.538 119.800 -0.016 0.000 2.314 66 Q HA 0.430 4.770 4.340 0.000 0.000 0.258 66 Q C 0.542 176.541 176.000 -0.002 0.000 0.954 66 Q CA -0.264 55.532 55.803 -0.012 0.000 0.890 66 Q CB 0.437 29.161 28.738 -0.023 0.000 1.210 66 Q HN 0.510 nan 8.270 nan 0.000 0.410 67 Q N 3.845 123.653 119.800 0.013 0.000 2.271 67 Q HA 0.031 4.371 4.340 0.000 0.000 0.273 67 Q C -0.129 175.898 176.000 0.046 0.000 1.051 67 Q CA 0.130 55.956 55.803 0.038 0.000 0.901 67 Q CB 0.580 29.342 28.738 0.041 0.000 1.174 67 Q HN 0.836 nan 8.270 nan 0.000 0.385 68 L N 3.711 124.975 121.223 0.069 0.000 2.470 68 L HA 0.216 4.556 4.340 0.000 0.000 0.219 68 L C -0.261 176.557 176.870 -0.086 0.000 1.071 68 L CA 0.179 55.044 54.840 0.041 0.000 0.850 68 L CB 0.288 42.319 42.059 -0.046 0.000 1.040 68 L HN 0.678 nan 8.230 nan 0.000 0.475 69 Y N -1.215 119.187 120.300 0.170 0.000 2.625 69 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 69 Y C -0.561 175.387 175.900 0.081 0.000 1.123 69 Y CA -1.069 57.106 58.100 0.125 0.000 1.046 69 Y CB 1.620 40.154 38.460 0.122 0.000 1.299 69 Y HN -0.229 nan 8.280 nan 0.000 0.464 70 Q N 1.866 121.821 119.800 0.258 0.000 2.303 70 Q HA 0.508 4.848 4.340 0.000 0.000 0.267 70 Q C -1.891 174.195 176.000 0.142 0.000 1.011 70 Q CA -0.146 55.751 55.803 0.157 0.000 0.740 70 Q CB 1.018 29.820 28.738 0.106 0.000 1.250 70 Q HN 0.648 nan 8.270 nan 0.000 0.458 71 I N 2.891 123.540 120.570 0.130 0.000 2.441 71 I HA 0.117 4.287 4.170 0.000 0.000 0.287 71 I C 0.235 176.430 176.117 0.130 0.000 1.049 71 I CA -0.557 60.816 61.300 0.121 0.000 1.381 71 I CB 0.881 38.957 38.000 0.128 0.000 1.409 71 I HN 0.688 nan 8.210 nan 0.000 0.523 72 D N 10.020 130.481 120.400 0.102 0.000 2.536 72 D HA -0.060 4.580 4.640 0.000 0.000 0.260 72 D C -1.426 174.943 176.300 0.114 0.000 1.270 72 D CA -0.992 53.057 54.000 0.082 0.000 0.934 72 D CB 0.779 41.606 40.800 0.044 0.000 1.129 72 D HN 0.308 nan 8.370 nan 0.000 0.533 73 P HA 0.083 nan 4.420 nan 0.000 0.255 73 P C 1.050 178.414 177.300 0.107 0.000 1.248 73 P CA 0.042 63.251 63.100 0.182 0.000 0.807 73 P CB 0.351 32.143 31.700 0.153 0.000 1.150 74 A N 1.244 124.094 122.820 0.049 0.000 1.929 74 A HA -0.241 4.079 4.320 0.000 0.000 0.221 74 A C 2.185 179.772 177.584 0.005 0.000 1.211 74 A CA 3.029 55.080 52.037 0.023 0.000 0.657 74 A CB -1.843 17.159 19.000 0.002 0.000 0.827 74 A HN 0.302 nan 8.150 nan 0.000 0.462 75 T N -2.112 112.403 114.554 -0.064 0.000 2.852 75 T HA -0.025 4.325 4.350 0.000 0.000 0.256 75 T C 1.784 176.446 174.700 -0.064 0.000 1.038 75 T CA 1.280 63.312 62.100 -0.113 0.000 1.141 75 T CB -0.520 68.204 68.868 -0.240 0.000 0.869 75 T HN 0.539 nan 8.240 nan 0.000 0.439 76 Y N 1.655 121.985 120.300 0.049 0.000 2.151 76 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 76 Y C 2.864 178.821 175.900 0.095 0.000 1.166 76 Y CA 1.280 59.417 58.100 0.062 0.000 1.163 76 Y CB -0.189 38.298 38.460 0.045 0.000 0.974 76 Y HN 0.190 nan 8.280 nan 0.000 0.511 77 E N 0.644 120.987 120.200 0.237 0.000 2.110 77 E HA -0.204 4.146 4.350 0.000 0.000 0.193 77 E C 2.107 178.817 176.600 0.184 0.000 0.988 77 E CA 1.373 57.895 56.400 0.204 0.000 0.804 77 E CB -0.352 29.433 29.700 0.141 0.000 0.745 77 E HN 0.358 nan 8.360 nan 0.000 0.458 78 A N 0.826 123.716 122.820 0.117 0.000 1.855 78 A HA -0.164 4.156 4.320 0.000 0.000 0.215 78 A C 1.973 179.606 177.584 0.081 0.000 1.191 78 A CA 1.722 53.803 52.037 0.073 0.000 0.613 78 A CB -0.722 18.297 19.000 0.031 0.000 0.829 78 A HN 0.290 nan 8.150 nan 0.000 0.442 79 D N -1.376 119.085 120.400 0.102 0.000 2.123 79 D HA -0.184 4.456 4.640 0.000 0.000 0.196 79 D C 1.709 178.097 176.300 0.147 0.000 0.992 79 D CA 1.712 55.778 54.000 0.109 0.000 0.833 79 D CB -0.518 40.361 40.800 0.133 0.000 0.954 79 D HN 0.554 nan 8.370 nan 0.000 0.455 80 Y N 1.821 122.164 120.300 0.071 0.000 2.128 80 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 80 Y C 2.271 178.194 175.900 0.038 0.000 1.154 80 Y CA 1.726 59.861 58.100 0.057 0.000 1.149 80 Y CB -0.327 38.171 38.460 0.063 0.000 0.976 80 Y HN 0.010 nan 8.280 nan 0.000 0.505 81 Q N -1.297 118.454 119.800 -0.082 0.000 2.187 81 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 81 Q C 2.554 178.483 176.000 -0.118 0.000 0.957 81 Q CA 1.230 56.924 55.803 -0.181 0.000 0.857 81 Q CB -0.241 28.465 28.738 -0.054 0.000 0.929 81 Q HN 0.452 nan 8.270 nan 0.000 0.453 82 S N 0.680 116.352 115.700 -0.046 0.000 2.370 82 S HA -0.187 4.283 4.470 0.000 0.000 0.226 82 S C 1.941 176.515 174.600 -0.045 0.000 1.033 82 S CA 1.156 59.339 58.200 -0.029 0.000 1.011 82 S CB -0.104 63.097 63.200 0.001 0.000 0.852 82 S HN 0.433 nan 8.310 nan 0.000 0.457 83 A N 1.041 123.828 122.820 -0.054 0.000 1.832 83 A HA -0.091 4.229 4.320 0.000 0.000 0.214 83 A C 2.114 179.638 177.584 -0.100 0.000 1.200 83 A CA 1.608 53.613 52.037 -0.054 0.000 0.610 83 A CB -1.186 17.805 19.000 -0.015 0.000 0.842 83 A HN 0.674 nan 8.150 nan 0.000 0.444 84 Q N -0.527 119.147 119.800 -0.209 0.000 2.242 84 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 84 Q C 2.304 178.240 176.000 -0.107 0.000 0.992 84 Q CA 1.517 57.200 55.803 -0.200 0.000 0.889 84 Q CB -0.506 28.021 28.738 -0.350 0.000 0.913 84 Q HN 0.712 nan 8.270 nan 0.000 0.422 85 A N 1.488 124.253 122.820 -0.093 0.000 1.845 85 A HA -0.263 4.057 4.320 0.000 0.000 0.215 85 A C 1.946 179.514 177.584 -0.027 0.000 1.195 85 A CA 1.620 53.627 52.037 -0.050 0.000 0.616 85 A CB -0.842 18.133 19.000 -0.041 0.000 0.832 85 A HN 0.396 nan 8.150 nan 0.000 0.443 86 N N 0.177 118.862 118.700 -0.026 0.000 2.018 86 N HA -0.205 4.535 4.740 0.000 0.000 0.196 86 N C 1.791 177.305 175.510 0.007 0.000 1.043 86 N CA 2.096 55.140 53.050 -0.010 0.000 0.856 86 N CB -0.546 37.933 38.487 -0.013 0.000 1.042 86 N HN 0.334 nan 8.380 nan 0.000 0.423 87 L N 1.498 122.722 121.223 0.001 0.000 1.997 87 L HA -0.165 4.175 4.340 0.000 0.000 0.216 87 L C 2.415 179.330 176.870 0.074 0.000 1.074 87 L CA 2.526 57.388 54.840 0.037 0.000 0.763 87 L CB -1.436 40.629 42.059 0.011 0.000 0.890 87 L HN 0.274 nan 8.230 nan 0.000 0.434 88 A N -1.408 121.434 122.820 0.036 0.000 1.958 88 A HA -0.292 4.028 4.320 0.000 0.000 0.221 88 A C 2.513 180.119 177.584 0.037 0.000 1.178 88 A CA 2.410 54.468 52.037 0.035 0.000 0.642 88 A CB -1.225 17.779 19.000 0.008 0.000 0.816 88 A HN 0.671 nan 8.150 nan 0.000 0.453 89 S N -0.585 115.133 115.700 0.030 0.000 2.336 89 S HA -0.172 4.298 4.470 0.000 0.000 0.214 89 S C 2.308 176.930 174.600 0.037 0.000 1.032 89 S CA 2.642 60.857 58.200 0.026 0.000 1.001 89 S CB -1.070 62.139 63.200 0.015 0.000 0.953 89 S HN 0.845 nan 8.310 nan 0.000 0.430 90 T N 0.008 114.594 114.554 0.054 0.000 2.778 90 T HA -0.234 4.116 4.350 0.000 0.000 0.269 90 T C 1.982 176.747 174.700 0.110 0.000 1.050 90 T CA 1.862 64.007 62.100 0.074 0.000 1.137 90 T CB -0.833 68.096 68.868 0.101 0.000 0.860 90 T HN 0.606 nan 8.240 nan 0.000 0.468 91 Q N 0.486 120.382 119.800 0.160 0.000 2.124 91 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 91 Q C 2.555 178.508 176.000 -0.079 0.000 0.977 91 Q CA 1.425 57.249 55.803 0.035 0.000 0.850 91 Q CB -0.117 28.702 28.738 0.135 0.000 0.901 91 Q HN 0.612 nan 8.270 nan 0.000 0.429 92 E N 0.500 120.694 120.200 -0.010 0.000 2.028 92 E HA -0.258 4.092 4.350 0.000 0.000 0.191 92 E C 1.924 178.526 176.600 0.004 0.000 0.988 92 E CA 1.616 58.011 56.400 -0.009 0.000 0.799 92 E CB -0.101 29.605 29.700 0.011 0.000 0.755 92 E HN 0.337 nan 8.360 nan 0.000 0.447 93 Q N 0.823 120.630 119.800 0.011 0.000 2.082 93 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 93 Q C 1.956 177.967 176.000 0.017 0.000 1.002 93 Q CA 2.876 58.685 55.803 0.010 0.000 0.868 93 Q CB -0.717 27.984 28.738 -0.061 0.000 0.931 93 Q HN 0.300 nan 8.270 nan 0.000 0.414 94 A N 0.133 122.939 122.820 -0.023 0.000 1.834 94 A HA -0.296 4.024 4.320 0.000 0.000 0.216 94 A C 2.047 179.673 177.584 0.070 0.000 1.203 94 A CA 1.958 54.020 52.037 0.040 0.000 0.621 94 A CB -1.011 17.933 19.000 -0.093 0.000 0.841 94 A HN 0.634 nan 8.150 nan 0.000 0.446 95 Q N -1.112 118.654 119.800 -0.056 0.000 2.242 95 Q HA -0.268 4.072 4.340 0.000 0.000 0.211 95 Q C 2.322 178.307 176.000 -0.025 0.000 0.992 95 Q CA 1.975 57.742 55.803 -0.060 0.000 0.889 95 Q CB -0.216 28.471 28.738 -0.084 0.000 0.913 95 Q HN 0.667 nan 8.270 nan 0.000 0.422 96 R N -0.581 119.941 120.500 0.036 0.000 2.052 96 R HA -0.120 4.220 4.340 0.000 0.000 0.226 96 R C 1.911 178.247 176.300 0.061 0.000 1.145 96 R CA 1.001 57.132 56.100 0.050 0.000 0.952 96 R CB -0.188 30.170 30.300 0.098 0.000 0.847 96 R HN 0.195 nan 8.270 nan 0.000 0.431 97 Y N 1.551 121.821 120.300 -0.049 0.000 2.181 97 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 97 Y C 2.354 178.081 175.900 -0.289 0.000 1.179 97 Y CA 1.946 60.014 58.100 -0.053 0.000 1.179 97 Y CB -0.276 38.256 38.460 0.120 0.000 0.973 97 Y HN 0.115 nan 8.280 nan 0.000 0.519 98 K N 0.128 120.338 120.400 -0.316 0.000 2.113 98 K HA -0.200 4.120 4.320 0.000 0.000 0.208 98 K C 1.594 177.932 176.600 -0.437 0.000 1.047 98 K CA 1.632 57.426 56.287 -0.822 0.000 0.928 98 K CB -0.349 31.862 32.500 -0.483 0.000 0.716 98 K HN 0.356 nan 8.250 nan 0.000 0.446 99 L N 0.388 121.471 121.223 -0.232 0.000 2.529 99 L HA 0.031 4.371 4.340 0.000 0.000 0.223 99 L C 1.956 178.740 176.870 -0.143 0.000 1.113 99 L CA -0.070 54.675 54.840 -0.159 0.000 0.861 99 L CB 0.063 42.060 42.059 -0.104 0.000 1.012 99 L HN 0.168 nan 8.230 nan 0.000 0.461 100 L N -1.076 120.049 121.223 -0.164 0.000 2.095 100 L HA -0.104 4.236 4.340 0.000 0.000 0.204 100 L C 2.463 179.246 176.870 -0.146 0.000 1.080 100 L CA 0.652 55.392 54.840 -0.165 0.000 0.759 100 L CB -0.189 41.719 42.059 -0.250 0.000 0.914 100 L HN 0.065 nan 8.230 nan 0.000 0.439 101 V N 0.107 119.928 119.914 -0.155 0.000 2.759 101 V HA -0.189 3.931 4.120 0.000 0.000 0.256 101 V C 2.465 178.510 176.094 -0.082 0.000 1.080 101 V CA 1.545 63.789 62.300 -0.093 0.000 1.101 101 V CB 0.013 31.802 31.823 -0.057 0.000 0.698 101 V HN 0.424 nan 8.190 nan 0.000 0.477 102 A N -0.889 121.864 122.820 -0.111 0.000 2.066 102 A HA -0.115 4.205 4.320 0.000 0.000 0.218 102 A C 1.730 179.278 177.584 -0.060 0.000 1.157 102 A CA 1.588 53.577 52.037 -0.081 0.000 0.670 102 A CB -0.268 18.677 19.000 -0.092 0.000 0.804 102 A HN 0.611 nan 8.150 nan 0.000 0.453 103 D N -1.227 119.133 120.400 -0.067 0.000 2.363 103 D HA 0.235 4.875 4.640 0.000 0.000 0.214 103 D C -0.068 176.203 176.300 -0.048 0.000 1.093 103 D CA 0.141 54.109 54.000 -0.054 0.000 0.837 103 D CB 0.460 41.224 40.800 -0.060 0.000 0.948 103 D HN 0.293 nan 8.370 nan 0.000 0.507 104 Q N -0.803 118.969 119.800 -0.046 0.000 2.481 104 Q HA -0.232 4.108 4.340 0.000 0.000 0.258 104 Q C 0.971 176.944 176.000 -0.045 0.000 0.961 104 Q CA 0.879 56.661 55.803 -0.034 0.000 1.121 104 Q CB -2.217 26.508 28.738 -0.022 0.000 1.503 104 Q HN 0.343 nan 8.270 nan 0.000 0.544 105 A N -1.034 121.744 122.820 -0.070 0.000 2.238 105 A HA 0.439 4.759 4.320 0.000 0.000 0.208 105 A C 0.547 178.065 177.584 -0.110 0.000 1.177 105 A CA 0.910 52.895 52.037 -0.087 0.000 0.804 105 A CB 0.828 19.763 19.000 -0.108 0.000 0.823 105 A HN 0.456 nan 8.150 nan 0.000 0.482 106 V N -0.285 119.573 119.914 -0.093 0.000 3.098 106 V HA 0.460 4.580 4.120 0.000 0.000 0.294 106 V C -0.240 175.856 176.094 0.004 0.000 1.351 106 V CA -0.231 62.022 62.300 -0.078 0.000 0.999 106 V CB 2.123 33.817 31.823 -0.215 0.000 1.104 106 V HN 0.560 nan 8.190 nan 0.000 0.438 107 S N 4.977 120.703 115.700 0.044 0.000 2.585 107 S HA 0.322 4.792 4.470 0.000 0.000 0.273 107 S C 0.904 175.577 174.600 0.122 0.000 1.339 107 S CA 0.072 58.313 58.200 0.068 0.000 1.028 107 S CB 1.075 64.311 63.200 0.060 0.000 0.906 107 S HN 0.841 nan 8.310 nan 0.000 0.528 108 K N 0.688 121.157 120.400 0.115 0.000 2.152 108 K HA -0.199 4.121 4.320 0.000 0.000 0.206 108 K C 2.175 178.858 176.600 0.137 0.000 1.048 108 K CA 1.570 57.953 56.287 0.160 0.000 0.933 108 K CB -0.264 32.306 32.500 0.116 0.000 0.721 108 K HN 0.693 nan 8.250 nan 0.000 0.447 109 Q N 1.682 121.539 119.800 0.095 0.000 2.119 109 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 109 Q C 1.843 177.895 176.000 0.086 0.000 0.972 109 Q CA 1.641 57.483 55.803 0.065 0.000 0.847 109 Q CB 0.008 28.776 28.738 0.050 0.000 0.903 109 Q HN 0.350 nan 8.270 nan 0.000 0.433 110 Q N -1.334 118.557 119.800 0.153 0.000 2.050 110 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 110 Q C 1.785 177.954 176.000 0.282 0.000 0.980 110 Q CA 1.510 57.452 55.803 0.232 0.000 0.840 110 Q CB -0.382 28.557 28.738 0.335 0.000 0.898 110 Q HN 0.491 nan 8.270 nan 0.000 0.424 111 Y N 1.132 121.566 120.300 0.224 0.000 2.293 111 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 111 Y C 2.102 178.045 175.900 0.071 0.000 1.137 111 Y CA 0.758 58.975 58.100 0.195 0.000 1.202 111 Y CB -0.494 38.069 38.460 0.172 0.000 0.990 111 Y HN 0.060 nan 8.280 nan 0.000 0.537 112 A N 0.305 123.013 122.820 -0.186 0.000 1.877 112 A HA -0.178 4.142 4.320 0.000 0.000 0.216 112 A C 2.025 179.485 177.584 -0.205 0.000 1.186 112 A CA 1.930 53.803 52.037 -0.273 0.000 0.620 112 A CB -0.794 18.142 19.000 -0.107 0.000 0.822 112 A HN 0.522 nan 8.150 nan 0.000 0.443 113 D N 0.224 120.559 120.400 -0.109 0.000 2.117 113 D HA -0.076 4.564 4.640 0.000 0.000 0.197 113 D C 2.258 178.484 176.300 -0.124 0.000 0.987 113 D CA 1.471 55.417 54.000 -0.089 0.000 0.829 113 D CB -0.448 40.322 40.800 -0.049 0.000 0.961 113 D HN 0.435 nan 8.370 nan 0.000 0.460 114 A N 1.522 124.237 122.820 -0.175 0.000 1.883 114 A HA -0.222 4.098 4.320 0.000 0.000 0.217 114 A C 2.044 179.566 177.584 -0.103 0.000 1.186 114 A CA 1.524 53.437 52.037 -0.207 0.000 0.624 114 A CB -0.733 18.069 19.000 -0.330 0.000 0.822 114 A HN 0.172 nan 8.150 nan 0.000 0.444 115 N N 0.231 118.819 118.700 -0.187 0.000 2.309 115 N HA -0.092 4.648 4.740 0.000 0.000 0.182 115 N C 1.819 177.328 175.510 -0.001 0.000 1.018 115 N CA 1.231 54.228 53.050 -0.088 0.000 0.876 115 N CB -0.195 38.092 38.487 -0.333 0.000 0.972 115 N HN 0.406 nan 8.380 nan 0.000 0.434 116 A N 0.896 123.673 122.820 -0.072 0.000 1.873 116 A HA 0.044 4.364 4.320 0.000 0.000 0.215 116 A C 2.420 179.987 177.584 -0.028 0.000 1.186 116 A CA 1.702 53.709 52.037 -0.050 0.000 0.616 116 A CB -0.911 18.052 19.000 -0.063 0.000 0.823 116 A HN 0.379 nan 8.150 nan 0.000 0.442 117 A N -1.172 121.635 122.820 -0.021 0.000 1.877 117 A HA -0.141 4.179 4.320 0.000 0.000 0.216 117 A C 2.154 179.748 177.584 0.018 0.000 1.186 117 A CA 1.809 53.840 52.037 -0.011 0.000 0.620 117 A CB -0.989 18.000 19.000 -0.018 0.000 0.822 117 A HN 0.821 nan 8.150 nan 0.000 0.443 118 Y N 0.642 120.910 120.300 -0.054 0.000 2.114 118 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 118 Y C 1.904 177.790 175.900 -0.023 0.000 1.165 118 Y CA 1.961 60.042 58.100 -0.032 0.000 1.148 118 Y CB -0.486 37.961 38.460 -0.021 0.000 0.972 118 Y HN 0.217 nan 8.280 nan 0.000 0.504 119 L N -0.068 121.000 121.223 -0.259 0.000 2.083 119 L HA -0.253 4.087 4.340 0.000 0.000 0.209 119 L C 2.559 179.287 176.870 -0.237 0.000 1.083 119 L CA 1.654 56.294 54.840 -0.334 0.000 0.752 119 L CB -0.576 41.407 42.059 -0.128 0.000 0.899 119 L HN 0.340 nan 8.230 nan 0.000 0.433 120 Q N -0.724 118.991 119.800 -0.142 0.000 2.046 120 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 120 Q C 2.411 178.350 176.000 -0.101 0.000 0.975 120 Q CA 1.743 57.489 55.803 -0.095 0.000 0.836 120 Q CB -0.140 28.563 28.738 -0.058 0.000 0.896 120 Q HN 0.423 nan 8.270 nan 0.000 0.428 121 S N 1.350 116.983 115.700 -0.112 0.000 2.353 121 S HA -0.220 4.250 4.470 0.000 0.000 0.222 121 S C 1.829 176.361 174.600 -0.114 0.000 1.035 121 S CA 1.476 59.624 58.200 -0.087 0.000 1.025 121 S CB -0.293 62.872 63.200 -0.057 0.000 0.902 121 S HN 0.285 nan 8.310 nan 0.000 0.440 122 K N 1.229 121.493 120.400 -0.226 0.000 2.113 122 K HA -0.167 4.153 4.320 0.000 0.000 0.208 122 K C 2.132 178.663 176.600 -0.114 0.000 1.047 122 K CA 1.282 57.441 56.287 -0.215 0.000 0.928 122 K CB -0.324 31.926 32.500 -0.417 0.000 0.716 122 K HN 0.342 nan 8.250 nan 0.000 0.446 123 A N 0.750 123.504 122.820 -0.110 0.000 1.872 123 A HA -0.042 4.278 4.320 0.000 0.000 0.214 123 A C 2.322 179.895 177.584 -0.019 0.000 1.187 123 A CA 1.634 53.637 52.037 -0.057 0.000 0.614 123 A CB -0.849 18.118 19.000 -0.056 0.000 0.826 123 A HN 0.447 nan 8.150 nan 0.000 0.442 124 A N -0.367 122.442 122.820 -0.019 0.000 1.892 124 A HA -0.080 4.240 4.320 0.000 0.000 0.218 124 A C 2.240 179.853 177.584 0.049 0.000 1.188 124 A CA 2.035 54.080 52.037 0.013 0.000 0.631 124 A CB -1.105 17.896 19.000 0.003 0.000 0.822 124 A HN 0.433 nan 8.150 nan 0.000 0.447 125 V N 0.035 119.974 119.914 0.041 0.000 2.287 125 V HA -0.259 3.861 4.120 0.000 0.000 0.248 125 V C 2.639 178.829 176.094 0.161 0.000 1.053 125 V CA 2.474 64.836 62.300 0.102 0.000 1.027 125 V CB -0.784 31.071 31.823 0.053 0.000 0.646 125 V HN 0.702 nan 8.190 nan 0.000 0.447 126 E N 0.338 120.587 120.200 0.082 0.000 2.077 126 E HA -0.263 4.087 4.350 0.000 0.000 0.193 126 E C 2.155 178.789 176.600 0.057 0.000 0.989 126 E CA 1.740 58.178 56.400 0.064 0.000 0.800 126 E CB -0.372 29.343 29.700 0.025 0.000 0.746 126 E HN 0.582 nan 8.360 nan 0.000 0.452 127 Q N -0.096 119.738 119.800 0.056 0.000 2.079 127 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 127 Q C 1.957 178.000 176.000 0.072 0.000 0.974 127 Q CA 1.981 57.816 55.803 0.054 0.000 0.840 127 Q CB -0.655 28.112 28.738 0.047 0.000 0.898 127 Q HN 0.308 nan 8.270 nan 0.000 0.430 128 A N 0.651 123.546 122.820 0.125 0.000 1.883 128 A HA -0.236 4.084 4.320 0.000 0.000 0.217 128 A C 2.169 179.788 177.584 0.059 0.000 1.186 128 A CA 1.782 53.931 52.037 0.187 0.000 0.624 128 A CB -0.723 18.482 19.000 0.342 0.000 0.822 128 A HN 0.437 nan 8.150 nan 0.000 0.444 129 R N -0.391 120.106 120.500 -0.005 0.000 2.091 129 R HA -0.131 4.209 4.340 0.000 0.000 0.238 129 R C 1.918 178.077 176.300 -0.235 0.000 1.136 129 R CA 1.782 57.667 56.100 -0.358 0.000 0.959 129 R CB -0.345 29.859 30.300 -0.160 0.000 0.856 129 R HN 0.461 nan 8.270 nan 0.000 0.437 130 I N 1.837 122.350 120.570 -0.095 0.000 2.127 130 I HA -0.297 3.873 4.170 0.000 0.000 0.241 130 I C 1.837 177.951 176.117 -0.006 0.000 1.075 130 I CA 1.455 62.721 61.300 -0.057 0.000 1.334 130 I CB -1.507 36.534 38.000 0.069 0.000 1.040 130 I HN 0.295 nan 8.210 nan 0.000 0.405 131 N N 1.081 119.776 118.700 -0.007 0.000 2.104 131 N HA -0.173 4.567 4.740 0.000 0.000 0.190 131 N C 2.088 177.415 175.510 -0.305 0.000 1.024 131 N CA 0.983 53.950 53.050 -0.139 0.000 0.853 131 N CB -0.502 37.855 38.487 -0.217 0.000 1.008 131 N HN 0.339 nan 8.380 nan 0.000 0.424 132 L N 1.291 122.380 121.223 -0.223 0.000 2.012 132 L HA -0.178 4.162 4.340 0.000 0.000 0.210 132 L C 2.730 179.492 176.870 -0.181 0.000 1.073 132 L CA 1.265 55.998 54.840 -0.180 0.000 0.748 132 L CB -0.160 41.768 42.059 -0.219 0.000 0.891 132 L HN 0.157 nan 8.230 nan 0.000 0.431 133 R N -0.969 119.394 120.500 -0.229 0.000 2.103 133 R HA -0.249 4.091 4.340 0.000 0.000 0.242 133 R C 2.153 178.317 176.300 -0.228 0.000 1.142 133 R CA 2.096 58.043 56.100 -0.254 0.000 0.960 133 R CB -0.532 29.552 30.300 -0.359 0.000 0.858 133 R HN 0.405 nan 8.270 nan 0.000 0.439 134 Y N -0.207 119.993 120.300 -0.167 0.000 2.651 134 Y HA -0.139 4.411 4.550 0.000 0.000 0.296 134 Y C 2.397 178.222 175.900 -0.125 0.000 1.150 134 Y CA 1.126 59.141 58.100 -0.143 0.000 1.348 134 Y CB -0.007 38.350 38.460 -0.171 0.000 0.983 134 Y HN 0.133 nan 8.280 nan 0.000 0.555 135 T N -0.084 114.461 114.554 -0.015 0.000 2.833 135 T HA -0.136 4.214 4.350 0.000 0.000 0.269 135 T C 0.686 175.422 174.700 0.059 0.000 1.054 135 T CA 1.094 63.204 62.100 0.016 0.000 1.135 135 T CB -0.160 68.725 68.868 0.029 0.000 0.869 135 T HN 0.144 nan 8.240 nan 0.000 0.466 136 K N 1.914 122.335 120.400 0.035 0.000 2.257 136 K HA 0.362 4.682 4.320 0.000 0.000 0.270 136 K C -0.990 175.655 176.600 0.076 0.000 1.098 136 K CA -0.325 55.995 56.287 0.055 0.000 0.943 136 K CB 1.402 33.913 32.500 0.019 0.000 1.316 136 K HN -0.026 nan 8.250 nan 0.000 0.447 137 V N 5.924 125.920 119.914 0.136 0.000 2.421 137 V HA 0.032 4.152 4.120 0.000 0.000 0.271 137 V C 0.307 176.488 176.094 0.145 0.000 1.031 137 V CA 0.105 62.503 62.300 0.164 0.000 1.032 137 V CB -0.271 31.704 31.823 0.252 0.000 1.009 137 V HN 0.587 nan 8.190 nan 0.000 0.477 138 L N 3.939 125.213 121.223 0.085 0.000 2.375 138 L HA 0.490 4.830 4.340 0.000 0.000 0.268 138 L C 0.624 177.514 176.870 0.034 0.000 1.058 138 L CA -0.248 54.620 54.840 0.045 0.000 0.803 138 L CB 1.658 43.724 42.059 0.013 0.000 1.212 138 L HN 0.558 nan 8.230 nan 0.000 0.451 139 S N 1.860 117.557 115.700 -0.004 0.000 2.489 139 S HA 0.270 4.740 4.470 0.000 0.000 0.277 139 S C -1.338 173.251 174.600 -0.018 0.000 1.230 139 S CA -1.446 56.736 58.200 -0.030 0.000 1.053 139 S CB 0.976 64.130 63.200 -0.077 0.000 0.955 139 S HN 0.433 nan 8.310 nan 0.000 0.488 140 P HA 0.056 nan 4.420 nan 0.000 0.217 140 P C 0.122 177.416 177.300 -0.010 0.000 1.151 140 P CA 0.613 63.709 63.100 -0.006 0.000 0.828 140 P CB 0.189 31.889 31.700 0.000 0.000 0.788 141 I N -1.219 119.341 120.570 -0.017 0.000 3.023 141 I HA 0.273 4.443 4.170 0.000 0.000 0.312 141 I C 0.166 176.271 176.117 -0.020 0.000 1.056 141 I CA -1.167 60.126 61.300 -0.012 0.000 1.033 141 I CB 1.864 39.861 38.000 -0.007 0.000 1.233 141 I HN -0.298 nan 8.210 nan 0.000 0.462 142 S N 0.933 116.627 115.700 -0.010 0.000 2.451 142 S HA 0.869 5.339 4.470 0.000 0.000 0.301 142 S C 0.062 174.654 174.600 -0.013 0.000 1.116 142 S CA 0.000 58.190 58.200 -0.017 0.000 1.093 142 S CB 1.158 64.352 63.200 -0.009 0.000 1.017 142 S HN 0.957 nan 8.310 nan 0.000 0.482 143 G N 2.357 111.140 108.800 -0.029 0.000 2.485 143 G HA2 0.347 4.307 3.960 0.000 0.000 0.182 143 G HA3 0.347 4.307 3.960 0.000 0.000 0.182 143 G C -1.625 173.252 174.900 -0.038 0.000 1.172 143 G CA -0.823 44.263 45.100 -0.024 0.000 0.996 143 G HN 0.595 nan 8.290 nan 0.000 0.496 144 R N 0.562 121.041 120.500 -0.035 0.000 2.320 144 R HA 0.535 4.875 4.340 0.000 0.000 0.319 144 R C -0.598 175.671 176.300 -0.052 0.000 0.969 144 R CA -0.614 55.465 56.100 -0.036 0.000 0.857 144 R CB 0.395 30.686 30.300 -0.015 0.000 1.160 144 R HN 0.463 nan 8.270 nan 0.000 0.491 145 I N 2.582 123.094 120.570 -0.097 0.000 2.519 145 I HA 0.434 4.604 4.170 0.000 0.000 0.287 145 I C 1.016 177.124 176.117 -0.014 0.000 1.047 145 I CA -0.282 60.936 61.300 -0.137 0.000 1.381 145 I CB 1.119 38.862 38.000 -0.428 0.000 1.417 145 I HN 0.607 nan 8.210 nan 0.000 0.540 146 G N 4.525 113.344 108.800 0.032 0.000 3.134 146 G HA2 0.452 4.412 3.960 0.000 0.000 0.158 146 G HA3 0.452 4.412 3.960 0.000 0.000 0.158 146 G C -0.068 174.930 174.900 0.162 0.000 1.334 146 G CA -1.024 44.126 45.100 0.083 0.000 1.001 146 G HN 0.567 nan 8.290 nan 0.000 0.600 147 R N -0.309 120.269 120.500 0.129 0.000 2.784 147 R HA 0.355 4.695 4.340 0.000 0.000 0.266 147 R C -0.056 176.371 176.300 0.213 0.000 1.044 147 R CA 0.162 56.348 56.100 0.143 0.000 1.151 147 R CB 0.722 31.076 30.300 0.091 0.000 1.037 147 R HN 0.327 nan 8.270 nan 0.000 0.478 148 S N 0.813 116.642 115.700 0.215 0.000 2.420 148 S HA 0.304 4.774 4.470 0.000 0.000 0.313 148 S C 0.820 175.528 174.600 0.179 0.000 1.079 148 S CA -0.548 57.829 58.200 0.296 0.000 1.104 148 S CB 1.248 64.603 63.200 0.257 0.000 0.969 148 S HN 0.681 nan 8.310 nan 0.000 0.471 149 A N 4.649 127.564 122.820 0.158 0.000 2.216 149 A HA 0.264 4.584 4.320 0.000 0.000 0.214 149 A C 0.571 178.194 177.584 0.065 0.000 1.160 149 A CA 0.426 52.516 52.037 0.089 0.000 0.725 149 A CB -0.033 19.006 19.000 0.067 0.000 0.784 149 A HN 0.656 nan 8.150 nan 0.000 0.472 150 V N 1.021 120.986 119.914 0.086 0.000 2.487 150 V HA 0.367 4.487 4.120 0.000 0.000 0.298 150 V C 0.571 176.707 176.094 0.069 0.000 1.028 150 V CA -0.181 62.142 62.300 0.039 0.000 0.860 150 V CB 1.789 33.582 31.823 -0.049 0.000 0.991 150 V HN 0.517 nan 8.190 nan 0.000 0.427 151 T N 2.179 116.756 114.554 0.038 0.000 2.816 151 T HA 0.450 4.801 4.350 0.000 0.000 0.282 151 T C 0.061 174.785 174.700 0.041 0.000 0.993 151 T CA -0.723 61.398 62.100 0.036 0.000 0.994 151 T CB 0.830 69.709 68.868 0.018 0.000 1.025 151 T HN 0.666 nan 8.240 nan 0.000 0.529 152 E N -0.016 120.204 120.200 0.034 0.000 2.392 152 E HA 0.393 4.743 4.350 0.000 0.000 0.259 152 E C 1.331 177.945 176.600 0.024 0.000 1.108 152 E CA 0.040 56.463 56.400 0.039 0.000 0.916 152 E CB 0.097 29.810 29.700 0.021 0.000 0.989 152 E HN 1.078 nan 8.360 nan 0.000 0.432 153 G N 0.809 109.624 108.800 0.026 0.000 2.257 153 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 153 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 153 G C 0.527 175.433 174.900 0.010 0.000 0.984 153 G CA 0.303 45.412 45.100 0.016 0.000 0.626 153 G HN 0.859 nan 8.290 nan 0.000 0.540 154 A N -0.226 122.598 122.820 0.007 0.000 2.448 154 A HA 0.605 4.925 4.320 0.000 0.000 0.239 154 A C 0.425 178.005 177.584 -0.008 0.000 1.080 154 A CA 0.524 52.560 52.037 -0.003 0.000 0.779 154 A CB 0.510 19.505 19.000 -0.008 0.000 1.026 154 A HN 1.485 nan 8.150 nan 0.000 0.499 155 L N 2.153 123.370 121.223 -0.010 0.000 2.305 155 L HA 0.595 4.935 4.340 0.000 0.000 0.281 155 L C -0.332 176.526 176.870 -0.020 0.000 1.085 155 L CA 0.157 54.991 54.840 -0.010 0.000 0.813 155 L CB 1.258 43.312 42.059 -0.008 0.000 1.157 155 L HN 0.435 nan 8.230 nan 0.000 0.436 156 V N 4.610 124.513 119.914 -0.020 0.000 2.588 156 V HA 0.654 4.774 4.120 0.000 0.000 0.304 156 V C -0.527 175.555 176.094 -0.020 0.000 1.042 156 V CA -0.204 62.075 62.300 -0.035 0.000 0.877 156 V CB 2.451 34.236 31.823 -0.063 0.000 0.996 156 V HN 0.954 nan 8.190 nan 0.000 0.425 157 T N 5.447 119.983 114.554 -0.029 0.000 2.824 157 T HA 0.338 4.688 4.350 0.000 0.000 0.282 157 T C -0.155 174.519 174.700 -0.043 0.000 0.993 157 T CA -0.440 61.645 62.100 -0.025 0.000 0.967 157 T CB 1.010 69.865 68.868 -0.021 0.000 0.960 157 T HN 0.771 nan 8.240 nan 0.000 0.441 158 N N 1.372 120.041 118.700 -0.051 0.000 2.447 158 N HA 0.269 5.009 4.740 0.000 0.000 0.263 158 N C 1.290 176.758 175.510 -0.070 0.000 1.226 158 N CA 0.929 53.929 53.050 -0.084 0.000 0.906 158 N CB 0.051 38.468 38.487 -0.115 0.000 1.060 158 N HN 1.005 nan 8.380 nan 0.000 0.468 159 G N 2.067 110.824 108.800 -0.071 0.000 2.195 159 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 159 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 159 G C 0.001 174.876 174.900 -0.041 0.000 0.984 159 G CA 0.361 45.429 45.100 -0.055 0.000 0.633 159 G HN 0.832 nan 8.290 nan 0.000 0.525 160 Q N 0.158 119.934 119.800 -0.041 0.000 2.386 160 Q HA 0.603 4.943 4.340 0.000 0.000 0.282 160 Q C 1.646 177.629 176.000 -0.028 0.000 1.050 160 Q CA 0.682 56.465 55.803 -0.032 0.000 0.918 160 Q CB 0.906 29.623 28.738 -0.034 0.000 1.266 160 Q HN 0.990 nan 8.270 nan 0.000 0.423 161 A N 4.063 126.870 122.820 -0.022 0.000 1.851 161 A HA -0.169 4.151 4.320 0.000 0.000 0.216 161 A C 0.647 178.222 177.584 -0.015 0.000 1.195 161 A CA 1.421 53.448 52.037 -0.017 0.000 0.622 161 A CB -0.592 18.400 19.000 -0.013 0.000 0.831 161 A HN 0.902 nan 8.150 nan 0.000 0.444 162 N N 0.084 118.775 118.700 -0.014 0.000 2.503 162 N HA 0.447 5.187 4.740 0.000 0.000 0.267 162 N C -0.241 175.262 175.510 -0.013 0.000 1.214 162 N CA 0.632 53.676 53.050 -0.009 0.000 0.959 162 N CB 0.837 39.321 38.487 -0.005 0.000 1.142 162 N HN 0.428 nan 8.380 nan 0.000 0.455 163 A N 1.308 124.126 122.820 -0.002 0.000 2.304 163 A HA 0.324 4.644 4.320 0.000 0.000 0.301 163 A C 1.282 178.873 177.584 0.011 0.000 1.132 163 A CA -0.512 51.525 52.037 0.001 0.000 0.819 163 A CB 0.485 19.491 19.000 0.011 0.000 1.094 163 A HN 0.754 nan 8.150 nan 0.000 0.492 164 M N 1.099 120.698 119.600 -0.002 0.000 2.132 164 M HA 0.046 4.526 4.480 0.000 0.000 0.263 164 M C 0.899 177.294 176.300 0.159 0.000 1.065 164 M CA 2.198 57.501 55.300 0.006 0.000 1.122 164 M CB -0.135 32.358 32.600 -0.178 0.000 1.365 164 M HN 0.859 nan 8.290 nan 0.000 0.411 165 A N -1.222 121.694 122.820 0.161 0.000 2.599 165 A HA 0.656 4.976 4.320 0.000 0.000 0.290 165 A C -1.012 176.608 177.584 0.060 0.000 1.101 165 A CA -0.776 51.355 52.037 0.158 0.000 0.674 165 A CB 1.177 20.318 19.000 0.235 0.000 1.277 165 A HN 0.072 nan 8.150 nan 0.000 0.419 166 T N 1.188 115.758 114.554 0.027 0.000 2.864 166 T HA 0.521 4.871 4.350 0.000 0.000 0.299 166 T C -0.785 173.896 174.700 -0.032 0.000 1.011 166 T CA -0.305 61.794 62.100 -0.001 0.000 0.975 166 T CB 1.038 69.913 68.868 0.012 0.000 0.962 166 T HN 0.677 nan 8.240 nan 0.000 0.448 167 V N 4.693 124.577 119.914 -0.049 0.000 2.406 167 V HA 0.358 4.478 4.120 0.000 0.000 0.272 167 V C 0.081 176.158 176.094 -0.027 0.000 1.043 167 V CA -0.550 61.713 62.300 -0.062 0.000 0.915 167 V CB 1.013 32.789 31.823 -0.079 0.000 0.988 167 V HN 0.795 nan 8.190 nan 0.000 0.466 168 Q N 3.517 123.306 119.800 -0.019 0.000 2.330 168 Q HA 0.408 4.748 4.340 0.000 0.000 0.269 168 Q C -0.685 175.321 176.000 0.009 0.000 1.022 168 Q CA -0.509 55.295 55.803 0.002 0.000 0.796 168 Q CB 2.772 31.514 28.738 0.006 0.000 1.271 168 Q HN 0.715 nan 8.270 nan 0.000 0.450 169 Q N 2.928 122.749 119.800 0.035 0.000 2.295 169 Q HA 0.114 4.454 4.340 0.000 0.000 0.259 169 Q C -0.159 175.867 176.000 0.044 0.000 0.976 169 Q CA 0.007 55.840 55.803 0.050 0.000 0.923 169 Q CB 0.620 29.433 28.738 0.124 0.000 1.185 169 Q HN 0.545 nan 8.270 nan 0.000 0.410 170 L N 3.595 124.817 121.223 -0.001 0.000 2.817 170 L HA 0.078 4.418 4.340 0.000 0.000 0.248 170 L C 1.045 177.875 176.870 -0.066 0.000 1.133 170 L CA 0.556 55.383 54.840 -0.021 0.000 0.935 170 L CB -0.084 41.965 42.059 -0.017 0.000 1.266 170 L HN 0.768 nan 8.230 nan 0.000 0.535 171 D N 1.451 121.793 120.400 -0.096 0.000 1.966 171 D HA -0.029 4.611 4.640 0.000 0.000 0.256 171 D C -1.717 174.441 176.300 -0.236 0.000 0.991 171 D CA 0.250 54.171 54.000 -0.133 0.000 0.928 171 D CB -0.796 39.923 40.800 -0.134 0.000 1.166 171 D HN 0.038 nan 8.370 nan 0.000 0.469 172 P HA 0.102 nan 4.420 nan 0.000 0.260 172 P C -0.546 176.430 177.300 -0.539 0.000 1.185 172 P CA 0.576 63.283 63.100 -0.655 0.000 0.763 172 P CB 0.289 31.162 31.700 -1.379 0.000 0.776 173 I N 3.943 124.373 120.570 -0.234 0.000 2.569 173 I HA 0.365 4.535 4.170 0.000 0.000 0.296 173 I C -0.502 175.638 176.117 0.037 0.000 1.028 173 I CA -1.361 59.884 61.300 -0.092 0.000 1.082 173 I CB 1.358 39.322 38.000 -0.060 0.000 1.264 173 I HN 0.241 nan 8.210 nan 0.000 0.429 174 Y N 5.118 125.534 120.300 0.192 0.000 2.298 174 Y HA 0.453 5.003 4.550 0.000 0.000 0.329 174 Y C -0.066 175.882 175.900 0.080 0.000 1.293 174 Y CA -0.737 57.454 58.100 0.152 0.000 1.388 174 Y CB 1.528 40.050 38.460 0.103 0.000 1.309 174 Y HN 0.177 nan 8.280 nan 0.000 0.544 175 V N 2.210 122.297 119.914 0.289 0.000 2.498 175 V HA 0.104 4.224 4.120 0.000 0.000 0.283 175 V C -1.365 174.769 176.094 0.067 0.000 1.015 175 V CA -0.983 61.395 62.300 0.130 0.000 0.867 175 V CB 1.188 33.107 31.823 0.159 0.000 1.025 175 V HN 0.675 nan 8.190 nan 0.000 0.441 176 D N 3.552 123.951 120.400 -0.002 0.000 2.338 176 D HA 0.359 4.999 4.640 0.000 0.000 0.255 176 D C -0.111 176.162 176.300 -0.045 0.000 1.237 176 D CA 0.398 54.369 54.000 -0.049 0.000 0.883 176 D CB 1.525 42.279 40.800 -0.076 0.000 1.087 176 D HN 0.274 nan 8.370 nan 0.000 0.485 177 V N 2.779 122.674 119.914 -0.031 0.000 2.483 177 V HA 0.451 4.571 4.120 0.000 0.000 0.295 177 V C 0.458 176.546 176.094 -0.010 0.000 1.035 177 V CA -0.587 61.706 62.300 -0.011 0.000 0.896 177 V CB 2.052 33.881 31.823 0.010 0.000 0.986 177 V HN 0.449 nan 8.190 nan 0.000 0.447 178 T N 5.005 119.561 114.554 0.003 0.000 2.815 178 T HA 0.485 4.835 4.350 0.000 0.000 0.289 178 T C -0.609 174.107 174.700 0.028 0.000 1.000 178 T CA -0.497 61.608 62.100 0.008 0.000 0.958 178 T CB 1.012 69.879 68.868 -0.001 0.000 0.944 178 T HN 0.566 nan 8.240 nan 0.000 0.442 179 Q N 2.625 122.445 119.800 0.034 0.000 2.387 179 Q HA 0.453 4.793 4.340 0.000 0.000 0.273 179 Q C -2.708 173.313 176.000 0.036 0.000 1.089 179 Q CA -2.607 53.223 55.803 0.045 0.000 0.824 179 Q CB 2.060 30.836 28.738 0.063 0.000 1.367 179 Q HN 0.299 nan 8.270 nan 0.000 0.443 180 P HA 0.020 nan 4.420 nan 0.000 0.271 180 P C 0.756 178.071 177.300 0.026 0.000 1.216 180 P CA 0.328 63.443 63.100 0.026 0.000 0.771 180 P CB 0.766 32.480 31.700 0.024 0.000 0.864 181 S N 2.365 118.077 115.700 0.020 0.000 2.414 181 S HA -0.258 4.212 4.470 0.000 0.000 0.241 181 S C 1.731 176.342 174.600 0.018 0.000 1.079 181 S CA 2.578 60.789 58.200 0.019 0.000 1.087 181 S CB -0.950 62.258 63.200 0.012 0.000 0.927 181 S HN 0.546 nan 8.310 nan 0.000 0.456 182 T N 1.925 116.488 114.554 0.015 0.000 2.622 182 T HA -0.105 4.245 4.350 0.000 0.000 0.266 182 T C 2.082 176.790 174.700 0.013 0.000 1.047 182 T CA 1.720 63.827 62.100 0.011 0.000 1.159 182 T CB -0.986 67.888 68.868 0.010 0.000 0.863 182 T HN 0.616 nan 8.240 nan 0.000 0.422 183 A N 1.773 124.607 122.820 0.024 0.000 1.948 183 A HA -0.072 4.248 4.320 0.000 0.000 0.220 183 A C 2.289 179.898 177.584 0.042 0.000 1.177 183 A CA 1.246 53.303 52.037 0.033 0.000 0.636 183 A CB -0.902 18.125 19.000 0.046 0.000 0.815 183 A HN 0.452 nan 8.150 nan 0.000 0.449 184 L N -0.503 120.751 121.223 0.052 0.000 2.046 184 L HA -0.145 4.195 4.340 0.000 0.000 0.208 184 L C 2.320 179.194 176.870 0.008 0.000 1.077 184 L CA 1.888 56.774 54.840 0.076 0.000 0.747 184 L CB -0.754 41.354 42.059 0.081 0.000 0.896 184 L HN 0.471 nan 8.230 nan 0.000 0.432 185 L N -0.548 120.668 121.223 -0.011 0.000 2.005 185 L HA -0.200 4.140 4.340 0.000 0.000 0.207 185 L C 2.873 179.701 176.870 -0.071 0.000 1.072 185 L CA 0.983 55.795 54.840 -0.046 0.000 0.744 185 L CB -0.703 41.340 42.059 -0.027 0.000 0.895 185 L HN 0.298 nan 8.230 nan 0.000 0.433 186 R N 1.063 121.539 120.500 -0.042 0.000 2.133 186 R HA -0.226 4.114 4.340 0.000 0.000 0.245 186 R C 2.123 178.377 176.300 -0.076 0.000 1.137 186 R CA 2.006 58.081 56.100 -0.042 0.000 0.947 186 R CB -0.878 29.414 30.300 -0.013 0.000 0.865 186 R HN 0.373 nan 8.270 nan 0.000 0.437 187 L N 0.269 121.444 121.223 -0.081 0.000 2.083 187 L HA -0.117 4.223 4.340 0.000 0.000 0.209 187 L C 2.877 179.500 176.870 -0.412 0.000 1.083 187 L CA 1.124 55.877 54.840 -0.145 0.000 0.752 187 L CB -0.503 41.563 42.059 0.012 0.000 0.899 187 L HN 0.158 nan 8.230 nan 0.000 0.433 188 R N 0.363 120.596 120.500 -0.444 0.000 2.105 188 R HA -0.141 4.199 4.340 0.000 0.000 0.239 188 R C 2.418 178.534 176.300 -0.307 0.000 1.135 188 R CA 1.295 57.087 56.100 -0.514 0.000 0.967 188 R CB -0.286 29.836 30.300 -0.297 0.000 0.861 188 R HN 0.430 nan 8.270 nan 0.000 0.442 189 R N 0.790 121.174 120.500 -0.193 0.000 2.064 189 R HA -0.104 4.236 4.340 0.000 0.000 0.228 189 R C 2.219 178.449 176.300 -0.118 0.000 1.144 189 R CA 1.545 57.572 56.100 -0.123 0.000 0.932 189 R CB -0.332 29.919 30.300 -0.081 0.000 0.833 189 R HN 0.337 nan 8.270 nan 0.000 0.429 190 E N 1.155 121.289 120.200 -0.111 0.000 2.187 190 E HA -0.252 4.098 4.350 0.000 0.000 0.199 190 E C 1.973 178.523 176.600 -0.083 0.000 1.004 190 E CA 1.053 57.407 56.400 -0.077 0.000 0.813 190 E CB -0.293 29.374 29.700 -0.055 0.000 0.736 190 E HN 0.245 nan 8.360 nan 0.000 0.468 191 L N 0.870 122.000 121.223 -0.155 0.000 2.056 191 L HA -0.094 4.246 4.340 0.000 0.000 0.207 191 L C 2.248 179.073 176.870 -0.074 0.000 1.078 191 L CA 2.111 56.877 54.840 -0.123 0.000 0.749 191 L CB -0.824 41.069 42.059 -0.278 0.000 0.901 191 L HN 0.093 nan 8.230 nan 0.000 0.433 192 A N -0.349 122.415 122.820 -0.092 0.000 1.970 192 A HA -0.100 4.220 4.320 0.000 0.000 0.216 192 A C 2.062 179.623 177.584 -0.038 0.000 1.170 192 A CA 1.125 53.129 52.037 -0.056 0.000 0.645 192 A CB -0.597 18.366 19.000 -0.062 0.000 0.816 192 A HN 0.647 nan 8.150 nan 0.000 0.447 193 S N -0.719 114.956 115.700 -0.042 0.000 2.840 193 S HA 0.371 4.841 4.470 0.000 0.000 0.235 193 S C 1.363 175.952 174.600 -0.019 0.000 0.968 193 S CA 0.820 59.003 58.200 -0.028 0.000 1.026 193 S CB -1.000 62.182 63.200 -0.030 0.000 0.788 193 S HN 1.748 nan 8.310 nan 0.000 0.487 194 G N 1.453 110.244 108.800 -0.016 0.000 2.230 194 G HA2 -0.447 3.513 3.960 0.000 0.000 0.270 194 G HA3 -0.447 3.513 3.960 0.000 0.000 0.270 194 G C 0.707 175.606 174.900 -0.001 0.000 0.987 194 G CA 0.873 45.970 45.100 -0.005 0.000 0.664 194 G HN 0.642 nan 8.290 nan 0.000 0.539 195 Q N -1.274 118.521 119.800 -0.007 0.000 2.500 195 Q HA 0.267 4.607 4.340 0.000 0.000 0.213 195 Q C 0.209 176.214 176.000 0.009 0.000 0.974 195 Q CA 0.413 56.215 55.803 -0.001 0.000 0.918 195 Q CB -0.047 28.686 28.738 -0.008 0.000 0.980 195 Q HN 0.464 nan 8.270 nan 0.000 0.505 196 L N 0.479 121.710 121.223 0.013 0.000 2.381 196 L HA 0.283 4.623 4.340 0.000 0.000 0.268 196 L C -0.748 176.149 176.870 0.044 0.000 0.997 196 L CA -0.463 54.400 54.840 0.038 0.000 0.818 196 L CB 2.079 44.169 42.059 0.052 0.000 1.310 196 L HN -0.041 nan 8.230 nan 0.000 0.416 197 E N 4.154 124.385 120.200 0.051 0.000 2.238 197 E HA 0.041 4.391 4.350 0.000 0.000 0.264 197 E C -0.194 176.437 176.600 0.052 0.000 1.136 197 E CA -0.429 55.996 56.400 0.043 0.000 0.929 197 E CB 0.337 30.059 29.700 0.037 0.000 1.010 197 E HN 0.280 nan 8.360 nan 0.000 0.440 198 R N 2.209 122.735 120.500 0.043 0.000 2.758 198 R HA -0.013 4.327 4.340 0.000 0.000 0.263 198 R C 0.194 176.517 176.300 0.037 0.000 1.010 198 R CA 0.837 56.965 56.100 0.048 0.000 1.114 198 R CB 0.915 31.235 30.300 0.034 0.000 0.985 198 R HN 0.684 nan 8.270 nan 0.000 0.439 199 A N 0.146 122.989 122.820 0.038 0.000 2.591 199 A HA 0.378 4.698 4.320 0.000 0.000 0.204 199 A C 0.464 178.056 177.584 0.014 0.000 1.410 199 A CA 0.704 52.749 52.037 0.013 0.000 1.065 199 A CB 0.843 19.839 19.000 -0.008 0.000 1.362 199 A HN 0.828 nan 8.150 nan 0.000 0.566 200 G N -0.474 108.345 108.800 0.032 0.000 2.356 200 G HA2 0.329 4.289 3.960 0.000 0.000 0.300 200 G HA3 0.329 4.289 3.960 0.000 0.000 0.300 200 G C -2.195 172.735 174.900 0.050 0.000 1.331 200 G CA -0.599 44.520 45.100 0.032 0.000 0.905 200 G HN -0.013 nan 8.290 nan 0.000 0.587 201 D N 1.485 121.911 120.400 0.045 0.000 2.472 201 D HA 0.138 4.778 4.640 0.000 0.000 0.248 201 D C 0.902 177.253 176.300 0.084 0.000 1.174 201 D CA 0.594 54.626 54.000 0.053 0.000 0.883 201 D CB 0.512 41.335 40.800 0.039 0.000 1.149 201 D HN 0.518 nan 8.370 nan 0.000 0.488 202 N N 0.114 118.885 118.700 0.119 0.000 2.800 202 N HA -0.202 4.538 4.740 0.000 0.000 0.250 202 N C -0.827 174.892 175.510 0.349 0.000 1.078 202 N CA 1.089 54.273 53.050 0.223 0.000 0.804 202 N CB -0.696 37.891 38.487 0.166 0.000 1.135 202 N HN 0.594 nan 8.380 nan 0.000 0.565 203 A N -0.314 122.643 122.820 0.228 0.000 2.359 203 A HA 0.831 5.151 4.320 0.000 0.000 0.303 203 A C -0.263 177.407 177.584 0.144 0.000 1.066 203 A CA 0.155 52.260 52.037 0.113 0.000 0.730 203 A CB 1.738 20.745 19.000 0.011 0.000 1.211 203 A HN 0.366 nan 8.150 nan 0.000 0.439 204 A N 2.500 125.400 122.820 0.133 0.000 2.337 204 A HA 0.669 4.989 4.320 0.000 0.000 0.329 204 A C 0.014 177.605 177.584 0.011 0.000 1.146 204 A CA -0.677 51.445 52.037 0.142 0.000 0.800 204 A CB 0.550 19.732 19.000 0.304 0.000 1.220 204 A HN 0.781 nan 8.150 nan 0.000 0.472 205 K N 0.662 121.069 120.400 0.012 0.000 2.436 205 K HA 0.402 4.722 4.320 0.000 0.000 0.275 205 K C -0.684 175.905 176.600 -0.019 0.000 0.999 205 K CA 0.224 56.495 56.287 -0.028 0.000 0.980 205 K CB 0.617 33.114 32.500 -0.005 0.000 0.919 205 K HN 0.412 nan 8.250 nan 0.000 0.484 206 V N 1.036 120.913 119.914 -0.061 0.000 3.114 206 V HA 0.266 4.386 4.120 0.000 0.000 0.308 206 V C -0.680 175.485 176.094 0.118 0.000 1.168 206 V CA -0.966 61.343 62.300 0.015 0.000 1.015 206 V CB 2.487 34.309 31.823 -0.003 0.000 1.050 206 V HN 0.781 nan 8.190 nan 0.000 0.433 207 S N 1.935 117.780 115.700 0.242 0.000 2.621 207 S HA 0.817 5.287 4.470 0.000 0.000 0.302 207 S C -1.063 173.781 174.600 0.408 0.000 1.093 207 S CA -0.469 57.940 58.200 0.348 0.000 1.017 207 S CB 1.822 65.141 63.200 0.198 0.000 1.077 207 S HN 0.536 nan 8.310 nan 0.000 0.517 208 L N 2.363 123.778 121.223 0.321 0.000 2.329 208 L HA 0.592 4.932 4.340 0.000 0.000 0.279 208 L C -0.555 176.347 176.870 0.053 0.000 1.014 208 L CA -0.214 54.630 54.840 0.005 0.000 0.814 208 L CB 1.291 42.958 42.059 -0.653 0.000 1.257 208 L HN 0.635 nan 8.230 nan 0.000 0.424 209 K N 5.996 126.428 120.400 0.052 0.000 2.572 209 K HA 0.451 4.771 4.320 0.000 0.000 0.244 209 K C -1.099 175.543 176.600 0.070 0.000 0.965 209 K CA -0.568 55.770 56.287 0.086 0.000 0.943 209 K CB 0.583 33.158 32.500 0.124 0.000 1.154 209 K HN 0.674 nan 8.250 nan 0.000 0.447 210 L N 3.495 124.739 121.223 0.035 0.000 2.516 210 L HA -0.039 4.301 4.340 0.000 0.000 0.288 210 L C 1.685 178.590 176.870 0.057 0.000 1.246 210 L CA 0.213 55.062 54.840 0.016 0.000 0.844 210 L CB 0.330 42.401 42.059 0.019 0.000 1.106 210 L HN 0.751 nan 8.230 nan 0.000 0.509 211 E N -0.373 119.856 120.200 0.049 0.000 2.510 211 E HA -0.234 4.116 4.350 0.000 0.000 0.202 211 E C 0.848 177.476 176.600 0.047 0.000 1.072 211 E CA 0.898 57.337 56.400 0.065 0.000 0.883 211 E CB -0.064 29.664 29.700 0.047 0.000 0.818 211 E HN 0.737 nan 8.360 nan 0.000 0.548 212 D N 0.517 120.941 120.400 0.040 0.000 2.117 212 D HA -0.086 4.554 4.640 0.000 0.000 0.198 212 D C 1.585 177.906 176.300 0.035 0.000 0.982 212 D CA 2.265 56.283 54.000 0.030 0.000 0.828 212 D CB 0.055 40.873 40.800 0.030 0.000 0.967 212 D HN 0.377 nan 8.370 nan 0.000 0.464 213 G N -0.722 108.107 108.800 0.048 0.000 2.481 213 G HA2 -0.206 3.754 3.960 0.000 0.000 0.200 213 G HA3 -0.206 3.754 3.960 0.000 0.000 0.200 213 G C 0.428 175.356 174.900 0.046 0.000 1.012 213 G CA 0.457 45.585 45.100 0.047 0.000 0.676 213 G HN 0.619 nan 8.290 nan 0.000 0.488 214 S N 0.953 116.679 115.700 0.043 0.000 2.572 214 S HA 0.511 4.981 4.470 0.000 0.000 0.267 214 S C -0.038 174.597 174.600 0.059 0.000 1.361 214 S CA 0.136 58.363 58.200 0.044 0.000 1.009 214 S CB 1.178 64.404 63.200 0.042 0.000 0.888 214 S HN 0.377 nan 8.310 nan 0.000 0.553 215 Q N 1.198 121.032 119.800 0.056 0.000 2.400 215 Q HA 0.241 4.581 4.340 0.000 0.000 0.255 215 Q C -1.213 174.840 176.000 0.087 0.000 1.008 215 Q CA -0.432 55.415 55.803 0.072 0.000 0.841 215 Q CB 1.124 29.892 28.738 0.051 0.000 1.220 215 Q HN 0.772 nan 8.270 nan 0.000 0.474 216 Y N 6.605 126.894 120.300 -0.018 0.000 2.804 216 Y HA -0.060 4.490 4.550 0.000 0.000 0.338 216 Y C -1.139 174.770 175.900 0.015 0.000 1.252 216 Y CA -1.039 57.044 58.100 -0.029 0.000 1.576 216 Y CB 0.537 38.935 38.460 -0.104 0.000 1.223 216 Y HN 0.507 nan 8.280 nan 0.000 0.536 217 P HA -0.253 nan 4.420 nan 0.000 0.217 217 P C 0.143 177.286 177.300 -0.261 0.000 1.158 217 P CA 1.587 64.504 63.100 -0.306 0.000 0.887 217 P CB 0.280 31.785 31.700 -0.325 0.000 0.792 218 L N -0.370 120.576 121.223 -0.461 0.000 2.469 218 L HA 0.310 4.650 4.340 0.000 0.000 0.253 218 L C 1.017 178.036 176.870 0.249 0.000 1.143 218 L CA -0.703 54.088 54.840 -0.082 0.000 0.804 218 L CB 0.280 42.324 42.059 -0.025 0.000 1.214 218 L HN 0.067 nan 8.230 nan 0.000 0.476 219 E N -0.810 119.536 120.200 0.244 0.000 2.408 219 E HA 0.789 5.139 4.350 0.000 0.000 0.275 219 E C -0.922 175.679 176.600 0.000 0.000 0.935 219 E CA -0.989 55.568 56.400 0.261 0.000 0.775 219 E CB 2.276 32.060 29.700 0.139 0.000 1.277 219 E HN 0.624 nan 8.360 nan 0.000 0.455 220 G N 0.393 108.947 108.800 -0.411 0.000 2.721 220 G HA2 0.433 4.393 3.960 0.000 0.000 0.296 220 G HA3 0.433 4.393 3.960 0.000 0.000 0.296 220 G C -1.048 173.558 174.900 -0.490 0.000 1.383 220 G CA -1.206 43.594 45.100 -0.500 0.000 0.788 220 G HN 0.386 nan 8.290 nan 0.000 0.500 221 R N -1.000 119.298 120.500 -0.336 0.000 2.694 221 R HA 0.340 4.680 4.340 0.000 0.000 0.268 221 R C -0.838 175.297 176.300 -0.275 0.000 1.061 221 R CA -0.298 55.663 56.100 -0.231 0.000 1.133 221 R CB 0.833 31.056 30.300 -0.128 0.000 1.020 221 R HN 0.256 nan 8.270 nan 0.000 0.475 222 L N 2.714 123.781 121.223 -0.260 0.000 2.488 222 L HA 0.224 4.564 4.340 0.000 0.000 0.250 222 L C -0.710 175.843 176.870 -0.529 0.000 1.280 222 L CA -0.309 54.322 54.840 -0.350 0.000 0.929 222 L CB 0.848 42.685 42.059 -0.370 0.000 1.200 222 L HN 0.421 nan 8.230 nan 0.000 0.495 223 E N 2.190 122.204 120.200 -0.310 0.000 2.481 223 E HA -0.052 4.298 4.350 0.000 0.000 0.263 223 E C 0.236 176.616 176.600 -0.366 0.000 0.992 223 E CA 0.646 56.903 56.400 -0.238 0.000 0.938 223 E CB 0.463 30.111 29.700 -0.087 0.000 0.933 223 E HN 0.540 nan 8.360 nan 0.000 0.453 224 F N 0.115 120.062 119.950 -0.005 0.000 2.749 224 F HA -0.025 4.502 4.527 0.000 0.000 0.300 224 F C 1.521 177.313 175.800 -0.013 0.000 1.103 224 F CA -0.202 57.794 58.000 -0.007 0.000 1.342 224 F CB 0.425 39.423 39.000 -0.004 0.000 1.098 224 F HN 0.184 nan 8.300 nan 0.000 0.586 225 S N 1.504 117.269 115.700 0.108 0.000 2.533 225 S HA 0.109 4.579 4.470 0.000 0.000 0.282 225 S C -0.037 174.574 174.600 0.019 0.000 1.304 225 S CA -0.909 57.326 58.200 0.059 0.000 1.063 225 S CB 0.276 63.493 63.200 0.028 0.000 0.881 225 S HN 0.364 nan 8.310 nan 0.000 0.493 226 E N 2.774 122.985 120.200 0.020 0.000 2.398 226 E HA 0.283 4.633 4.350 0.000 0.000 0.263 226 E C 0.174 176.753 176.600 -0.035 0.000 1.046 226 E CA -0.706 55.692 56.400 -0.004 0.000 0.908 226 E CB 0.665 30.368 29.700 0.005 0.000 0.963 226 E HN 0.301 nan 8.360 nan 0.000 0.431 227 V N 1.032 120.912 119.914 -0.057 0.000 3.307 227 V HA 0.159 4.279 4.120 0.000 0.000 0.244 227 V C 0.245 176.301 176.094 -0.064 0.000 1.196 227 V CA 0.902 63.154 62.300 -0.081 0.000 1.132 227 V CB -0.086 31.657 31.823 -0.132 0.000 0.875 227 V HN 0.863 nan 8.190 nan 0.000 0.468 228 S N -0.923 114.747 115.700 -0.050 0.000 2.567 228 S HA 0.703 5.173 4.470 0.000 0.000 0.270 228 S C -1.442 173.142 174.600 -0.026 0.000 1.152 228 S CA -0.620 57.557 58.200 -0.039 0.000 0.835 228 S CB 2.270 65.442 63.200 -0.046 0.000 1.115 228 S HN 0.013 nan 8.310 nan 0.000 0.459 229 V N 1.572 121.474 119.914 -0.020 0.000 2.569 229 V HA 0.434 4.554 4.120 0.000 0.000 0.301 229 V C -1.150 174.938 176.094 -0.011 0.000 1.044 229 V CA -0.748 61.545 62.300 -0.012 0.000 0.874 229 V CB 1.818 33.637 31.823 -0.007 0.000 1.002 229 V HN 0.980 nan 8.190 nan 0.000 0.424 230 D N 3.958 124.352 120.400 -0.009 0.000 2.498 230 D HA 0.111 4.751 4.640 0.000 0.000 0.229 230 D C 1.175 177.472 176.300 -0.004 0.000 1.188 230 D CA 0.087 54.082 54.000 -0.007 0.000 1.028 230 D CB 0.990 41.787 40.800 -0.005 0.000 1.087 230 D HN 0.643 nan 8.370 nan 0.000 0.510 231 E N 0.867 121.064 120.200 -0.005 0.000 2.284 231 E HA -0.172 4.178 4.350 0.000 0.000 0.200 231 E C 1.959 178.558 176.600 -0.001 0.000 1.008 231 E CA 0.692 57.090 56.400 -0.003 0.000 0.829 231 E CB 0.134 29.831 29.700 -0.004 0.000 0.744 231 E HN 0.438 nan 8.360 nan 0.000 0.491 232 G N -0.019 108.780 108.800 -0.001 0.000 2.650 232 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 232 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 232 G C 1.329 176.230 174.900 0.002 0.000 1.136 232 G CA 0.878 45.978 45.100 0.000 0.000 0.789 232 G HN 0.171 nan 8.290 nan 0.000 0.536 233 T N -1.241 113.314 114.554 0.002 0.000 2.954 233 T HA 0.364 4.714 4.350 0.000 0.000 0.252 233 T C 1.916 176.619 174.700 0.005 0.000 0.983 233 T CA 0.868 62.971 62.100 0.005 0.000 0.941 233 T CB 0.642 69.514 68.868 0.005 0.000 1.141 233 T HN 0.813 nan 8.240 nan 0.000 0.500 234 G N 2.451 111.253 108.800 0.003 0.000 2.234 234 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 234 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 234 G C 0.470 175.374 174.900 0.006 0.000 0.987 234 G CA 0.384 45.486 45.100 0.004 0.000 0.625 234 G HN 0.962 nan 8.290 nan 0.000 0.532 235 S N -0.128 115.577 115.700 0.007 0.000 2.562 235 S HA 0.624 5.094 4.470 0.000 0.000 0.281 235 S C 0.349 174.953 174.600 0.006 0.000 1.333 235 S CA -0.027 58.179 58.200 0.010 0.000 1.052 235 S CB 2.366 65.572 63.200 0.011 0.000 0.884 235 S HN 1.101 nan 8.310 nan 0.000 0.506 236 V N 2.025 121.945 119.914 0.011 0.000 2.850 236 V HA 0.618 4.738 4.120 0.000 0.000 0.315 236 V C 0.329 176.424 176.094 0.001 0.000 1.064 236 V CA -0.758 61.546 62.300 0.007 0.000 0.979 236 V CB 1.941 33.776 31.823 0.019 0.000 1.039 236 V HN 1.030 nan 8.190 nan 0.000 0.452 237 T N 4.195 118.740 114.554 -0.014 0.000 2.840 237 T HA 0.666 5.016 4.350 0.000 0.000 0.287 237 T C -0.448 174.224 174.700 -0.046 0.000 0.991 237 T CA -0.159 61.923 62.100 -0.030 0.000 0.964 237 T CB 0.716 69.556 68.868 -0.047 0.000 0.954 237 T HN 0.615 nan 8.240 nan 0.000 0.438 238 I N 0.310 120.851 120.570 -0.048 0.000 3.023 238 I HA 0.768 4.938 4.170 0.000 0.000 0.312 238 I C -0.464 175.588 176.117 -0.108 0.000 1.056 238 I CA -1.522 59.731 61.300 -0.078 0.000 1.033 238 I CB 1.992 39.952 38.000 -0.066 0.000 1.233 238 I HN 0.256 nan 8.210 nan 0.000 0.462 239 R N 1.893 122.306 120.500 -0.145 0.000 2.562 239 R HA 0.783 5.123 4.340 0.000 0.000 0.298 239 R C -0.895 175.378 176.300 -0.045 0.000 0.961 239 R CA -0.794 55.231 56.100 -0.125 0.000 0.881 239 R CB 2.181 32.291 30.300 -0.317 0.000 1.159 239 R HN 0.878 nan 8.270 nan 0.000 0.450 240 A N 2.207 125.065 122.820 0.064 0.000 2.312 240 A HA 0.620 4.940 4.320 0.000 0.000 0.328 240 A C -0.650 177.046 177.584 0.188 0.000 1.158 240 A CA -0.605 51.463 52.037 0.052 0.000 0.821 240 A CB 1.348 20.448 19.000 0.167 0.000 1.170 240 A HN 0.437 nan 8.150 nan 0.000 0.490 241 V N 2.533 122.439 119.914 -0.013 0.000 2.357 241 V HA 0.376 4.496 4.120 0.000 0.000 0.281 241 V C -1.245 174.765 176.094 -0.140 0.000 1.015 241 V CA -0.159 62.176 62.300 0.057 0.000 0.827 241 V CB 0.084 31.964 31.823 0.095 0.000 1.018 241 V HN 0.684 nan 8.190 nan 0.000 0.432 242 F N 5.070 124.998 119.950 -0.036 0.000 2.425 242 F HA 0.646 5.173 4.527 0.000 0.000 0.331 242 F C -2.149 173.617 175.800 -0.056 0.000 1.085 242 F CA -2.814 55.171 58.000 -0.025 0.000 1.028 242 F CB 1.339 40.308 39.000 -0.051 0.000 1.177 242 F HN 0.259 nan 8.300 nan 0.000 0.487 243 P HA 0.166 nan 4.420 nan 0.000 0.279 243 P C -0.728 176.676 177.300 0.173 0.000 1.239 243 P CA -0.182 62.971 63.100 0.088 0.000 0.789 243 P CB 0.592 32.338 31.700 0.077 0.000 0.933 244 N N 2.188 120.928 118.700 0.067 0.000 2.664 244 N HA 0.230 4.970 4.740 0.000 0.000 0.287 244 N C -2.642 172.901 175.510 0.054 0.000 1.869 244 N CA -2.098 51.010 53.050 0.097 0.000 0.832 244 N CB 0.374 38.859 38.487 -0.003 0.000 1.293 244 N HN 0.162 nan 8.380 nan 0.000 0.498 245 P HA 0.270 nan 4.420 nan 0.000 0.286 245 P C -0.243 177.080 177.300 0.038 0.000 1.293 245 P CA 0.126 63.239 63.100 0.022 0.000 0.770 245 P CB 0.717 32.423 31.700 0.009 0.000 1.206 246 N N -1.685 117.027 118.700 0.021 0.000 2.922 246 N HA -0.247 4.493 4.740 0.000 0.000 0.231 246 N C 0.434 175.963 175.510 0.031 0.000 0.889 246 N CA 1.346 54.410 53.050 0.024 0.000 1.027 246 N CB -2.219 36.286 38.487 0.029 0.000 1.059 246 N HN 0.694 nan 8.380 nan 0.000 0.613 247 N N 0.955 119.674 118.700 0.032 0.000 2.727 247 N HA -0.207 4.533 4.740 0.000 0.000 0.249 247 N C 0.418 175.946 175.510 0.031 0.000 1.048 247 N CA 1.409 54.472 53.050 0.022 0.000 0.714 247 N CB -0.569 37.924 38.487 0.009 0.000 0.959 247 N HN 0.644 nan 8.380 nan 0.000 0.544 248 E N -0.341 119.900 120.200 0.068 0.000 2.107 248 E HA -0.017 4.333 4.350 0.000 0.000 0.191 248 E C 0.569 177.184 176.600 0.026 0.000 0.982 248 E CA 0.648 57.096 56.400 0.080 0.000 0.809 248 E CB 0.177 29.987 29.700 0.184 0.000 0.756 248 E HN 0.443 nan 8.360 nan 0.000 0.459 249 L N 2.040 123.244 121.223 -0.031 0.000 2.305 249 L HA 0.330 4.670 4.340 0.000 0.000 0.281 249 L C -0.271 176.552 176.870 -0.080 0.000 1.085 249 L CA -0.284 54.479 54.840 -0.128 0.000 0.813 249 L CB 0.728 42.608 42.059 -0.300 0.000 1.157 249 L HN 0.009 nan 8.230 nan 0.000 0.436 250 L N 3.999 125.182 121.223 -0.067 0.000 2.354 250 L HA 0.556 4.896 4.340 0.000 0.000 0.264 250 L C -2.360 174.483 176.870 -0.044 0.000 1.008 250 L CA -2.172 52.645 54.840 -0.040 0.000 0.819 250 L CB 2.317 44.366 42.059 -0.016 0.000 1.339 250 L HN 0.306 nan 8.230 nan 0.000 0.420 251 P HA 0.080 nan 4.420 nan 0.000 0.266 251 P C 0.659 177.935 177.300 -0.040 0.000 1.193 251 P CA 0.831 63.910 63.100 -0.034 0.000 0.770 251 P CB 0.636 32.327 31.700 -0.015 0.000 0.836 252 G N 1.163 109.914 108.800 -0.081 0.000 2.217 252 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 252 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 252 G C 0.200 175.039 174.900 -0.102 0.000 0.990 252 G CA -0.242 44.798 45.100 -0.100 0.000 0.627 252 G HN 0.450 nan 8.290 nan 0.000 0.522 253 M N 0.559 120.119 119.600 -0.067 0.000 2.239 253 M HA 0.452 4.932 4.480 0.000 0.000 0.348 253 M C -0.282 175.981 176.300 -0.060 0.000 1.239 253 M CA 0.251 55.561 55.300 0.016 0.000 1.114 253 M CB 0.205 32.784 32.600 -0.036 0.000 1.641 253 M HN 0.047 nan 8.290 nan 0.000 0.453 254 F N 3.293 123.184 119.950 -0.098 0.000 2.335 254 F HA 0.387 4.914 4.527 -0.000 0.000 0.365 254 F C 0.414 176.095 175.800 -0.198 0.000 1.122 254 F CA -0.788 57.131 58.000 -0.135 0.000 1.151 254 F CB -0.035 38.900 39.000 -0.109 0.000 1.282 254 F HN 0.308 nan 8.300 nan 0.000 0.513 255 V N -0.026 119.806 119.914 -0.137 0.000 3.352 255 V HA 0.648 4.768 4.120 0.000 0.000 0.299 255 V C -0.716 175.147 176.094 -0.385 0.000 1.228 255 V CA -0.671 61.513 62.300 -0.194 0.000 1.017 255 V CB 2.131 33.849 31.823 -0.174 0.000 1.237 255 V HN 0.537 nan 8.190 nan 0.000 0.472 256 H N 0.084 119.154 119.070 -0.001 0.000 2.934 256 H HA 0.743 5.299 4.556 0.000 0.000 0.340 256 H C -0.298 175.056 175.328 0.045 0.000 1.008 256 H CA 0.228 56.293 56.048 0.029 0.000 1.317 256 H CB 1.659 31.444 29.762 0.038 0.000 1.670 256 H HN 1.148 nan 8.280 nan 0.000 0.516 257 A N 3.227 126.168 122.820 0.202 0.000 2.316 257 A HA 0.528 4.848 4.320 0.000 0.000 0.284 257 A C -0.237 177.456 177.584 0.182 0.000 1.115 257 A CA -0.519 51.648 52.037 0.217 0.000 0.812 257 A CB 0.786 19.907 19.000 0.203 0.000 1.064 257 A HN 0.715 nan 8.150 nan 0.000 0.489 258 Q N 0.803 120.707 119.800 0.174 0.000 2.356 258 Q HA 0.683 5.023 4.340 0.000 0.000 0.270 258 Q C -1.179 174.886 176.000 0.108 0.000 1.058 258 Q CA -0.335 55.542 55.803 0.124 0.000 0.802 258 Q CB 2.416 31.221 28.738 0.111 0.000 1.303 258 Q HN 0.702 nan 8.270 nan 0.000 0.444 259 L N 0.000 121.277 121.223 0.091 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.891 54.840 0.085 0.000 0.813 259 L CB 0.000 42.122 42.059 0.104 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502