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_F 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 0.000 174.733 174.700 0.054 0.000 1.109 29 T CA 0.000 62.127 62.100 0.045 0.000 1.349 29 T CB 0.000 68.903 68.868 0.058 0.000 0.612 30 E N 2.409 122.633 120.200 0.041 0.000 2.145 30 E HA 0.505 4.855 4.350 0.000 0.000 0.270 30 E C -0.705 175.961 176.600 0.110 0.000 0.906 30 E CA -0.645 55.787 56.400 0.055 0.000 0.761 30 E CB 1.262 30.933 29.700 -0.047 0.000 1.116 30 E HN 0.413 nan 8.360 nan 0.000 0.408 31 L N 6.086 127.403 121.223 0.158 0.000 2.265 31 L HA 0.430 4.770 4.340 0.000 0.000 0.289 31 L C -2.090 174.908 176.870 0.213 0.000 1.033 31 L CA -2.158 52.778 54.840 0.160 0.000 0.814 31 L CB 0.883 43.008 42.059 0.111 0.000 1.203 31 L HN 0.281 nan 8.230 nan 0.000 0.423 32 P HA 0.336 nan 4.420 nan 0.000 0.275 32 P C -0.299 176.975 177.300 -0.044 0.000 1.228 32 P CA 0.047 63.171 63.100 0.040 0.000 0.786 32 P CB 1.948 33.708 31.700 0.100 0.000 0.927 33 G N 1.605 110.319 108.800 -0.143 0.000 2.559 33 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 33 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 33 G C -1.508 173.273 174.900 -0.200 0.000 1.424 33 G CA -0.679 44.347 45.100 -0.124 0.000 0.786 33 G HN 0.333 nan 8.290 nan 0.000 0.485 34 R N 0.345 120.721 120.500 -0.207 0.000 2.637 34 R HA 0.626 4.966 4.340 0.000 0.000 0.291 34 R C 0.036 176.238 176.300 -0.163 0.000 0.963 34 R CA -0.585 55.346 56.100 -0.281 0.000 0.901 34 R CB 1.416 31.497 30.300 -0.365 0.000 1.160 34 R HN 0.847 nan 8.270 nan 0.000 0.457 35 T N 0.109 114.568 114.554 -0.158 0.000 2.897 35 T HA 0.449 4.799 4.350 0.000 0.000 0.294 35 T C 0.196 174.869 174.700 -0.045 0.000 1.004 35 T CA -0.675 61.372 62.100 -0.087 0.000 1.106 35 T CB 0.898 69.695 68.868 -0.119 0.000 0.949 35 T HN 0.321 nan 8.240 nan 0.000 0.520 36 N N 0.022 118.745 118.700 0.038 0.000 2.416 36 N HA 0.548 5.288 4.740 0.000 0.000 0.276 36 N C -0.677 174.895 175.510 0.104 0.000 1.261 36 N CA -0.690 52.398 53.050 0.064 0.000 0.790 36 N CB 2.223 40.764 38.487 0.090 0.000 1.554 36 N HN 0.958 nan 8.380 nan 0.000 0.481 37 A N 0.489 123.355 122.820 0.077 0.000 2.483 37 A HA 0.103 4.423 4.320 0.000 0.000 0.238 37 A C 0.768 178.425 177.584 0.122 0.000 1.070 37 A CA 0.030 52.111 52.037 0.073 0.000 0.770 37 A CB -0.208 18.821 19.000 0.048 0.000 1.008 37 A HN 0.699 nan 8.150 nan 0.000 0.497 38 F N 0.731 120.586 119.950 -0.158 0.000 2.325 38 F HA 0.141 4.668 4.527 0.000 0.000 0.299 38 F C 1.150 176.898 175.800 -0.087 0.000 1.090 38 F CA 1.459 59.253 58.000 -0.343 0.000 1.392 38 F CB 0.050 38.814 39.000 -0.394 0.000 1.053 38 F HN 0.626 nan 8.300 nan 0.000 0.521 39 R N 0.481 120.996 120.500 0.025 0.000 2.579 39 R HA 0.376 4.716 4.340 0.000 0.000 0.260 39 R C -2.069 174.234 176.300 0.006 0.000 1.103 39 R CA -0.549 55.533 56.100 -0.030 0.000 0.942 39 R CB 1.254 31.537 30.300 -0.030 0.000 1.251 39 R HN -0.125 nan 8.270 nan 0.000 0.450 40 I N 2.776 123.342 120.570 -0.006 0.000 2.498 40 I HA 0.643 4.813 4.170 0.000 0.000 0.290 40 I C -0.412 175.699 176.117 -0.010 0.000 1.032 40 I CA -0.714 60.584 61.300 -0.003 0.000 1.073 40 I CB 1.548 39.547 38.000 -0.000 0.000 1.251 40 I HN 0.755 nan 8.210 nan 0.000 0.426 41 A N 5.476 128.289 122.820 -0.011 0.000 2.454 41 A HA 0.767 5.087 4.320 0.000 0.000 0.302 41 A C -0.727 176.850 177.584 -0.011 0.000 1.079 41 A CA -0.633 51.397 52.037 -0.012 0.000 0.731 41 A CB 1.934 20.925 19.000 -0.015 0.000 1.299 41 A HN 0.720 nan 8.150 nan 0.000 0.413 42 E N 0.390 120.586 120.200 -0.006 0.000 2.191 42 E HA 0.521 4.871 4.350 0.000 0.000 0.274 42 E C -1.130 175.473 176.600 0.005 0.000 0.948 42 E CA -0.785 55.615 56.400 -0.001 0.000 0.802 42 E CB 2.182 31.881 29.700 -0.001 0.000 1.137 42 E HN 0.408 nan 8.360 nan 0.000 0.397 43 V N 3.395 123.319 119.914 0.017 0.000 2.394 43 V HA 0.489 4.609 4.120 0.000 0.000 0.282 43 V C 0.036 176.142 176.094 0.021 0.000 1.031 43 V CA -0.548 61.775 62.300 0.038 0.000 0.881 43 V CB 0.840 32.717 31.823 0.090 0.000 0.982 43 V HN 0.619 nan 8.190 nan 0.000 0.451 44 R N 4.530 125.033 120.500 0.005 0.000 2.774 44 R HA 0.602 4.942 4.340 0.000 0.000 0.272 44 R C -2.888 173.389 176.300 -0.039 0.000 1.000 44 R CA -1.604 54.479 56.100 -0.030 0.000 0.906 44 R CB 2.835 33.117 30.300 -0.030 0.000 1.227 44 R HN 0.514 nan 8.270 nan 0.000 0.468 45 P HA 0.190 nan 4.420 nan 0.000 0.286 45 P C -1.077 176.159 177.300 -0.107 0.000 1.261 45 P CA -0.426 62.630 63.100 -0.073 0.000 0.821 45 P CB 1.329 32.977 31.700 -0.086 0.000 1.013 46 Q N 0.272 119.979 119.800 -0.155 0.000 2.110 46 Q HA 0.423 4.763 4.340 0.000 0.000 0.232 46 Q C -0.348 175.408 176.000 -0.407 0.000 0.810 46 Q CA -0.200 55.386 55.803 -0.362 0.000 1.083 46 Q CB 1.445 29.772 28.738 -0.685 0.000 1.193 46 Q HN 0.203 nan 8.270 nan 0.000 0.471 47 V N 0.101 119.891 119.914 -0.207 0.000 3.147 47 V HA 0.294 4.414 4.120 0.000 0.000 0.299 47 V C -1.635 174.448 176.094 -0.018 0.000 1.302 47 V CA -0.783 61.416 62.300 -0.168 0.000 1.015 47 V CB 2.661 34.310 31.823 -0.290 0.000 1.086 47 V HN 0.288 nan 8.190 nan 0.000 0.437 48 N N 2.181 120.947 118.700 0.111 0.000 2.518 48 N HA 0.761 5.501 4.740 0.000 0.000 0.283 48 N C -0.037 175.608 175.510 0.225 0.000 1.119 48 N CA 0.373 53.507 53.050 0.140 0.000 0.983 48 N CB 1.631 40.187 38.487 0.115 0.000 1.139 48 N HN 1.109 nan 8.380 nan 0.000 0.465 49 G N 0.731 109.599 108.800 0.114 0.000 2.323 49 G HA2 0.185 4.145 3.960 0.000 0.000 0.291 49 G HA3 0.185 4.145 3.960 0.000 0.000 0.291 49 G C -1.952 172.977 174.900 0.048 0.000 1.278 49 G CA -0.696 44.464 45.100 0.100 0.000 0.860 49 G HN 0.294 nan 8.290 nan 0.000 0.504 50 I N 1.257 121.853 120.570 0.044 0.000 2.377 50 I HA 0.368 4.538 4.170 0.000 0.000 0.293 50 I C 0.275 176.417 176.117 0.041 0.000 0.987 50 I CA -1.070 60.247 61.300 0.028 0.000 1.185 50 I CB 1.486 39.497 38.000 0.018 0.000 1.341 50 I HN 0.300 nan 8.210 nan 0.000 0.455 51 I N 6.807 127.396 120.570 0.031 0.000 2.576 51 I HA -0.086 4.084 4.170 0.000 0.000 0.288 51 I C 1.164 177.324 176.117 0.071 0.000 1.126 51 I CA 0.173 61.507 61.300 0.056 0.000 1.362 51 I CB 0.254 38.285 38.000 0.053 0.000 1.419 51 I HN 0.518 nan 8.210 nan 0.000 0.533 52 L N 7.827 129.100 121.223 0.083 0.000 2.034 52 L HA 0.055 4.395 4.340 0.000 0.000 0.203 52 L C 0.888 177.799 176.870 0.068 0.000 1.074 52 L CA 1.799 56.678 54.840 0.066 0.000 0.748 52 L CB -0.062 42.036 42.059 0.065 0.000 0.905 52 L HN 0.520 nan 8.230 nan 0.000 0.439 53 K N -0.950 119.506 120.400 0.093 0.000 2.508 53 K HA 0.378 4.698 4.320 0.000 0.000 0.260 53 K C -0.892 175.768 176.600 0.100 0.000 0.949 53 K CA -0.818 55.510 56.287 0.068 0.000 0.834 53 K CB 2.363 34.886 32.500 0.038 0.000 1.365 53 K HN -0.225 nan 8.250 nan 0.000 0.437 54 R N 3.901 124.397 120.500 -0.007 0.000 2.335 54 R HA 0.215 4.555 4.340 0.000 0.000 0.302 54 R C -0.291 175.837 176.300 -0.288 0.000 1.147 54 R CA -0.292 55.694 56.100 -0.190 0.000 1.111 54 R CB 0.025 30.168 30.300 -0.261 0.000 1.122 54 R HN 0.671 nan 8.270 nan 0.000 0.557 55 L N 5.368 126.502 121.223 -0.148 0.000 2.855 55 L HA 0.161 4.501 4.340 0.000 0.000 0.257 55 L C -0.160 176.715 176.870 0.009 0.000 1.206 55 L CA 0.115 54.918 54.840 -0.062 0.000 1.042 55 L CB -1.365 40.700 42.059 0.010 0.000 1.321 55 L HN 0.323 nan 8.230 nan 0.000 0.417 56 F N -2.005 117.844 119.950 -0.169 0.000 2.631 56 F HA 0.535 5.062 4.527 0.000 0.000 0.308 56 F C -0.535 175.206 175.800 -0.098 0.000 1.097 56 F CA -1.719 56.202 58.000 -0.132 0.000 0.952 56 F CB 1.256 40.159 39.000 -0.162 0.000 1.307 56 F HN -0.231 nan 8.300 nan 0.000 0.450 57 K N 2.839 123.301 120.400 0.104 0.000 2.276 57 K HA 0.185 4.505 4.320 0.000 0.000 0.285 57 K C -0.369 176.327 176.600 0.160 0.000 1.062 57 K CA -0.257 56.046 56.287 0.027 0.000 0.918 57 K CB 0.592 33.112 32.500 0.033 0.000 1.055 57 K HN 0.825 nan 8.250 nan 0.000 0.477 58 E N 2.342 122.578 120.200 0.060 0.000 2.529 58 E HA -0.079 4.271 4.350 0.000 0.000 0.259 58 E C 0.785 177.461 176.600 0.126 0.000 0.966 58 E CA 1.038 57.536 56.400 0.165 0.000 0.937 58 E CB 0.266 30.008 29.700 0.070 0.000 0.923 58 E HN 1.000 nan 8.360 nan 0.000 0.468 59 G N 2.559 111.438 108.800 0.132 0.000 2.179 59 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 59 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 59 G C 0.503 175.439 174.900 0.061 0.000 0.977 59 G CA 0.577 45.722 45.100 0.075 0.000 0.641 59 G HN 0.687 nan 8.290 nan 0.000 0.533 60 S N -0.606 115.144 115.700 0.083 0.000 2.598 60 S HA 0.600 5.070 4.470 0.000 0.000 0.267 60 S C -0.327 174.288 174.600 0.025 0.000 1.189 60 S CA -0.234 57.999 58.200 0.055 0.000 1.010 60 S CB 1.539 64.783 63.200 0.073 0.000 1.084 60 S HN 0.150 nan 8.310 nan 0.000 0.541 61 D N 0.365 120.773 120.400 0.013 0.000 2.344 61 D HA 0.518 5.158 4.640 0.000 0.000 0.239 61 D C -1.192 175.099 176.300 -0.016 0.000 1.064 61 D CA -0.214 53.782 54.000 -0.006 0.000 0.829 61 D CB 1.922 42.719 40.800 -0.004 0.000 1.129 61 D HN 0.326 nan 8.370 nan 0.000 0.506 62 V N 2.613 122.502 119.914 -0.042 0.000 2.815 62 V HA 0.430 4.550 4.120 0.000 0.000 0.314 62 V C -0.802 175.265 176.094 -0.045 0.000 1.064 62 V CA -0.635 61.632 62.300 -0.055 0.000 0.952 62 V CB 2.197 33.947 31.823 -0.121 0.000 1.020 62 V HN 0.348 nan 8.190 nan 0.000 0.439 63 K N 3.872 124.250 120.400 -0.036 0.000 2.123 63 K HA 0.750 5.070 4.320 0.000 0.000 0.259 63 K C -0.187 176.396 176.600 -0.029 0.000 0.960 63 K CA -0.294 55.977 56.287 -0.026 0.000 0.872 63 K CB 1.735 34.225 32.500 -0.017 0.000 1.079 63 K HN 0.897 nan 8.250 nan 0.000 0.440 64 A N 1.061 123.868 122.820 -0.022 0.000 2.520 64 A HA 0.385 4.705 4.320 0.000 0.000 0.245 64 A C 1.181 178.755 177.584 -0.018 0.000 1.072 64 A CA 1.007 53.032 52.037 -0.020 0.000 0.761 64 A CB -0.751 18.242 19.000 -0.012 0.000 1.004 64 A HN 0.950 nan 8.150 nan 0.000 0.499 65 G N 0.691 109.480 108.800 -0.018 0.000 2.194 65 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 65 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 65 G C 0.404 175.296 174.900 -0.013 0.000 0.987 65 G CA 0.429 45.520 45.100 -0.015 0.000 0.635 65 G HN 1.116 nan 8.290 nan 0.000 0.520 66 Q N 0.752 120.542 119.800 -0.017 0.000 2.314 66 Q HA 0.417 4.757 4.340 0.000 0.000 0.258 66 Q C 0.488 176.486 176.000 -0.004 0.000 0.954 66 Q CA -0.260 55.536 55.803 -0.012 0.000 0.890 66 Q CB 0.437 29.162 28.738 -0.021 0.000 1.210 66 Q HN 0.508 nan 8.270 nan 0.000 0.410 67 Q N 3.743 123.550 119.800 0.012 0.000 2.289 67 Q HA 0.038 4.378 4.340 0.000 0.000 0.273 67 Q C -0.014 176.011 176.000 0.042 0.000 1.029 67 Q CA 0.098 55.923 55.803 0.036 0.000 0.896 67 Q CB 0.590 29.354 28.738 0.042 0.000 1.182 67 Q HN 0.824 nan 8.270 nan 0.000 0.385 68 L N 3.684 124.944 121.223 0.063 0.000 2.470 68 L HA 0.228 4.568 4.340 0.000 0.000 0.219 68 L C -0.296 176.533 176.870 -0.069 0.000 1.071 68 L CA 0.157 55.007 54.840 0.016 0.000 0.850 68 L CB 0.325 42.325 42.059 -0.099 0.000 1.040 68 L HN 0.668 nan 8.230 nan 0.000 0.475 69 Y N -1.131 119.267 120.300 0.163 0.000 2.655 69 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 69 Y C -0.611 175.339 175.900 0.083 0.000 1.154 69 Y CA -1.065 57.114 58.100 0.131 0.000 1.055 69 Y CB 1.603 40.140 38.460 0.128 0.000 1.295 69 Y HN -0.232 nan 8.280 nan 0.000 0.465 70 Q N 1.738 121.698 119.800 0.266 0.000 2.275 70 Q HA 0.527 4.867 4.340 0.000 0.000 0.266 70 Q C -1.951 174.137 176.000 0.146 0.000 1.002 70 Q CA -0.163 55.736 55.803 0.160 0.000 0.761 70 Q CB 1.210 30.015 28.738 0.111 0.000 1.255 70 Q HN 0.646 nan 8.270 nan 0.000 0.446 71 I N 2.795 123.442 120.570 0.129 0.000 2.395 71 I HA 0.164 4.334 4.170 0.000 0.000 0.289 71 I C 0.046 176.240 176.117 0.128 0.000 1.023 71 I CA -0.744 60.628 61.300 0.120 0.000 1.350 71 I CB 1.114 39.190 38.000 0.126 0.000 1.409 71 I HN 0.723 nan 8.210 nan 0.000 0.507 72 D N 9.403 129.864 120.400 0.102 0.000 2.433 72 D HA -0.033 4.607 4.640 0.000 0.000 0.274 72 D C -1.474 174.892 176.300 0.110 0.000 1.344 72 D CA -0.941 53.107 54.000 0.081 0.000 0.989 72 D CB 0.683 41.508 40.800 0.043 0.000 1.116 72 D HN 0.257 nan 8.370 nan 0.000 0.533 73 P HA 0.069 nan 4.420 nan 0.000 0.257 73 P C 0.955 178.314 177.300 0.099 0.000 1.281 73 P CA 0.050 63.256 63.100 0.178 0.000 0.826 73 P CB 0.395 32.184 31.700 0.149 0.000 1.237 74 A N 1.189 124.034 122.820 0.041 0.000 1.896 74 A HA -0.233 4.087 4.320 0.000 0.000 0.220 74 A C 2.200 179.780 177.584 -0.006 0.000 1.206 74 A CA 2.978 55.024 52.037 0.015 0.000 0.647 74 A CB -1.841 17.156 19.000 -0.005 0.000 0.828 74 A HN 0.284 nan 8.150 nan 0.000 0.455 75 T N -1.679 112.824 114.554 -0.084 0.000 2.735 75 T HA -0.081 4.269 4.350 0.000 0.000 0.256 75 T C 1.792 176.446 174.700 -0.077 0.000 1.042 75 T CA 1.425 63.443 62.100 -0.137 0.000 1.147 75 T CB -0.634 68.061 68.868 -0.290 0.000 0.865 75 T HN 0.533 nan 8.240 nan 0.000 0.421 76 Y N 1.632 121.960 120.300 0.047 0.000 2.139 76 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 76 Y C 2.849 178.803 175.900 0.091 0.000 1.179 76 Y CA 1.336 59.472 58.100 0.060 0.000 1.161 76 Y CB -0.262 38.224 38.460 0.043 0.000 0.970 76 Y HN 0.216 nan 8.280 nan 0.000 0.511 77 E N 0.591 120.924 120.200 0.222 0.000 2.110 77 E HA -0.183 4.167 4.350 0.000 0.000 0.193 77 E C 2.123 178.828 176.600 0.175 0.000 0.988 77 E CA 1.287 57.803 56.400 0.193 0.000 0.804 77 E CB -0.341 29.439 29.700 0.132 0.000 0.745 77 E HN 0.350 nan 8.360 nan 0.000 0.458 78 A N 0.771 123.656 122.820 0.108 0.000 1.873 78 A HA -0.157 4.163 4.320 0.000 0.000 0.215 78 A C 1.923 179.551 177.584 0.073 0.000 1.186 78 A CA 1.708 53.785 52.037 0.066 0.000 0.616 78 A CB -0.620 18.394 19.000 0.024 0.000 0.823 78 A HN 0.280 nan 8.150 nan 0.000 0.442 79 D N -1.380 119.078 120.400 0.097 0.000 2.097 79 D HA -0.168 4.472 4.640 0.000 0.000 0.195 79 D C 1.733 178.114 176.300 0.135 0.000 0.989 79 D CA 1.668 55.729 54.000 0.102 0.000 0.827 79 D CB -0.592 40.285 40.800 0.128 0.000 0.966 79 D HN 0.539 nan 8.370 nan 0.000 0.456 80 Y N 1.894 122.233 120.300 0.066 0.000 2.114 80 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 80 Y C 2.266 178.185 175.900 0.033 0.000 1.165 80 Y CA 1.848 59.979 58.100 0.051 0.000 1.148 80 Y CB -0.332 38.163 38.460 0.058 0.000 0.972 80 Y HN 0.017 nan 8.280 nan 0.000 0.504 81 Q N -1.270 118.477 119.800 -0.089 0.000 2.187 81 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 81 Q C 2.569 178.490 176.000 -0.132 0.000 0.957 81 Q CA 1.207 56.895 55.803 -0.192 0.000 0.857 81 Q CB -0.228 28.481 28.738 -0.047 0.000 0.929 81 Q HN 0.471 nan 8.270 nan 0.000 0.453 82 S N 0.730 116.396 115.700 -0.057 0.000 2.370 82 S HA -0.195 4.275 4.470 0.000 0.000 0.226 82 S C 1.970 176.533 174.600 -0.061 0.000 1.033 82 S CA 1.170 59.346 58.200 -0.040 0.000 1.011 82 S CB -0.137 63.058 63.200 -0.009 0.000 0.852 82 S HN 0.434 nan 8.310 nan 0.000 0.457 83 A N 1.099 123.875 122.820 -0.073 0.000 1.835 83 A HA -0.140 4.181 4.320 0.000 0.000 0.215 83 A C 2.133 179.644 177.584 -0.122 0.000 1.199 83 A CA 1.765 53.756 52.037 -0.076 0.000 0.615 83 A CB -1.245 17.727 19.000 -0.045 0.000 0.838 83 A HN 0.694 nan 8.150 nan 0.000 0.444 84 Q N -0.671 118.988 119.800 -0.234 0.000 2.242 84 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 84 Q C 2.324 178.253 176.000 -0.119 0.000 0.992 84 Q CA 1.607 57.279 55.803 -0.218 0.000 0.889 84 Q CB -0.494 28.026 28.738 -0.362 0.000 0.913 84 Q HN 0.718 nan 8.270 nan 0.000 0.422 85 A N 1.358 124.115 122.820 -0.104 0.000 1.877 85 A HA -0.245 4.075 4.320 0.000 0.000 0.216 85 A C 1.940 179.500 177.584 -0.039 0.000 1.186 85 A CA 1.565 53.566 52.037 -0.060 0.000 0.620 85 A CB -0.734 18.236 19.000 -0.050 0.000 0.822 85 A HN 0.386 nan 8.150 nan 0.000 0.443 86 N N 0.208 118.883 118.700 -0.041 0.000 2.025 86 N HA -0.186 4.554 4.740 0.000 0.000 0.194 86 N C 1.804 177.306 175.510 -0.013 0.000 1.044 86 N CA 2.008 55.042 53.050 -0.026 0.000 0.851 86 N CB -0.481 37.988 38.487 -0.030 0.000 1.036 86 N HN 0.339 nan 8.380 nan 0.000 0.422 87 L N 1.563 122.775 121.223 -0.019 0.000 2.013 87 L HA -0.119 4.221 4.340 0.000 0.000 0.212 87 L C 2.392 179.294 176.870 0.053 0.000 1.073 87 L CA 2.397 57.246 54.840 0.015 0.000 0.753 87 L CB -1.374 40.678 42.059 -0.011 0.000 0.890 87 L HN 0.252 nan 8.230 nan 0.000 0.432 88 A N -1.439 121.391 122.820 0.018 0.000 1.948 88 A HA -0.282 4.037 4.320 0.000 0.000 0.220 88 A C 2.528 180.124 177.584 0.021 0.000 1.177 88 A CA 2.316 54.366 52.037 0.020 0.000 0.636 88 A CB -1.157 17.841 19.000 -0.003 0.000 0.815 88 A HN 0.647 nan 8.150 nan 0.000 0.449 89 S N -0.712 114.995 115.700 0.013 0.000 2.329 89 S HA -0.149 4.321 4.470 0.000 0.000 0.215 89 S C 2.300 176.904 174.600 0.007 0.000 1.031 89 S CA 2.324 60.527 58.200 0.005 0.000 0.985 89 S CB -0.939 62.259 63.200 -0.003 0.000 0.917 89 S HN 0.823 nan 8.310 nan 0.000 0.441 90 T N -0.093 114.475 114.554 0.023 0.000 2.803 90 T HA -0.186 4.164 4.350 0.000 0.000 0.269 90 T C 1.964 176.700 174.700 0.059 0.000 1.052 90 T CA 1.725 63.843 62.100 0.030 0.000 1.136 90 T CB -0.744 68.160 68.868 0.060 0.000 0.864 90 T HN 0.577 nan 8.240 nan 0.000 0.467 91 Q N 0.529 120.405 119.800 0.126 0.000 2.084 91 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 91 Q C 2.555 178.490 176.000 -0.109 0.000 0.978 91 Q CA 1.479 57.286 55.803 0.007 0.000 0.844 91 Q CB -0.132 28.673 28.738 0.112 0.000 0.898 91 Q HN 0.597 nan 8.270 nan 0.000 0.426 92 E N 0.543 120.721 120.200 -0.038 0.000 2.031 92 E HA -0.269 4.081 4.350 0.000 0.000 0.193 92 E C 1.927 178.507 176.600 -0.034 0.000 0.994 92 E CA 1.732 58.114 56.400 -0.030 0.000 0.800 92 E CB -0.149 29.548 29.700 -0.005 0.000 0.752 92 E HN 0.345 nan 8.360 nan 0.000 0.447 93 Q N 0.767 120.533 119.800 -0.056 0.000 2.082 93 Q HA -0.224 4.116 4.340 0.000 0.000 0.211 93 Q C 1.975 177.862 176.000 -0.188 0.000 1.002 93 Q CA 2.958 58.684 55.803 -0.128 0.000 0.868 93 Q CB -0.755 27.864 28.738 -0.197 0.000 0.931 93 Q HN 0.307 nan 8.270 nan 0.000 0.414 94 A N 0.103 122.813 122.820 -0.183 0.000 1.841 94 A HA -0.298 4.022 4.320 0.000 0.000 0.216 94 A C 2.046 179.649 177.584 0.032 0.000 1.199 94 A CA 1.971 53.926 52.037 -0.136 0.000 0.621 94 A CB -1.008 17.844 19.000 -0.246 0.000 0.835 94 A HN 0.640 nan 8.150 nan 0.000 0.445 95 Q N -1.139 118.625 119.800 -0.059 0.000 2.242 95 Q HA -0.272 4.068 4.340 0.000 0.000 0.211 95 Q C 2.313 178.357 176.000 0.073 0.000 0.992 95 Q CA 1.952 57.750 55.803 -0.007 0.000 0.889 95 Q CB -0.236 28.467 28.738 -0.058 0.000 0.913 95 Q HN 0.658 nan 8.270 nan 0.000 0.422 96 R N -0.601 119.973 120.500 0.124 0.000 2.073 96 R HA -0.127 4.213 4.340 0.000 0.000 0.229 96 R C 1.685 178.141 176.300 0.260 0.000 1.120 96 R CA 1.069 57.274 56.100 0.175 0.000 0.967 96 R CB 0.042 30.468 30.300 0.211 0.000 0.862 96 R HN 0.248 nan 8.270 nan 0.000 0.436 97 Y N 0.791 121.137 120.300 0.076 0.000 2.314 97 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 97 Y C 2.194 178.105 175.900 0.019 0.000 1.129 97 Y CA 0.882 59.054 58.100 0.120 0.000 1.201 97 Y CB -0.267 38.352 38.460 0.264 0.000 0.999 97 Y HN 0.003 nan 8.280 nan 0.000 0.541 98 K N 0.044 120.556 120.400 0.186 0.000 2.032 98 K HA -0.216 4.104 4.320 0.000 0.000 0.209 98 K C 2.069 178.560 176.600 -0.182 0.000 1.048 98 K CA 1.476 57.636 56.287 -0.212 0.000 0.927 98 K CB -0.489 32.022 32.500 0.018 0.000 0.712 98 K HN 0.240 nan 8.250 nan 0.000 0.441 99 L N 1.471 122.661 121.223 -0.056 0.000 2.017 99 L HA -0.164 4.176 4.340 0.000 0.000 0.208 99 L C 1.896 178.717 176.870 -0.081 0.000 1.073 99 L CA 1.595 56.400 54.840 -0.058 0.000 0.745 99 L CB -0.459 41.587 42.059 -0.021 0.000 0.894 99 L HN 0.175 nan 8.230 nan 0.000 0.432 100 L N -1.366 119.809 121.223 -0.079 0.000 2.046 100 L HA -0.192 4.148 4.340 0.000 0.000 0.208 100 L C 2.457 179.251 176.870 -0.127 0.000 1.077 100 L CA 1.155 55.926 54.840 -0.114 0.000 0.747 100 L CB -0.872 41.079 42.059 -0.179 0.000 0.896 100 L HN 0.144 nan 8.230 nan 0.000 0.432 101 V N 0.401 120.224 119.914 -0.152 0.000 2.469 101 V HA -0.288 3.832 4.120 0.000 0.000 0.251 101 V C 2.802 178.816 176.094 -0.133 0.000 1.064 101 V CA 1.668 63.878 62.300 -0.149 0.000 1.066 101 V CB -1.039 30.647 31.823 -0.229 0.000 0.667 101 V HN 0.494 nan 8.190 nan 0.000 0.461 102 A N -0.195 122.538 122.820 -0.145 0.000 2.024 102 A HA -0.223 4.097 4.320 0.000 0.000 0.220 102 A C 1.675 179.214 177.584 -0.075 0.000 1.164 102 A CA 1.958 53.931 52.037 -0.107 0.000 0.643 102 A CB -0.345 18.596 19.000 -0.099 0.000 0.806 102 A HN 0.614 nan 8.150 nan 0.000 0.451 103 D N -1.780 118.576 120.400 -0.074 0.000 2.440 103 D HA 0.131 4.771 4.640 0.000 0.000 0.216 103 D C 0.699 176.965 176.300 -0.056 0.000 1.150 103 D CA 0.465 54.431 54.000 -0.057 0.000 0.832 103 D CB 0.215 40.983 40.800 -0.054 0.000 0.992 103 D HN 0.590 nan 8.370 nan 0.000 0.502 104 Q N -0.022 119.740 119.800 -0.062 0.000 2.332 104 Q HA -0.340 4.000 4.340 0.000 0.000 0.222 104 Q C 1.051 177.015 176.000 -0.060 0.000 0.758 104 Q CA 0.887 56.657 55.803 -0.054 0.000 1.355 104 Q CB -1.165 27.550 28.738 -0.038 0.000 1.705 104 Q HN 0.325 nan 8.270 nan 0.000 0.638 105 A N -0.766 122.009 122.820 -0.075 0.000 2.076 105 A HA 0.138 4.458 4.320 0.000 0.000 0.220 105 A C 0.845 178.363 177.584 -0.110 0.000 1.160 105 A CA 1.573 53.558 52.037 -0.086 0.000 0.653 105 A CB 0.309 19.252 19.000 -0.096 0.000 0.801 105 A HN 0.233 nan 8.150 nan 0.000 0.455 106 V N -0.574 119.267 119.914 -0.121 0.000 3.001 106 V HA 0.472 4.592 4.120 0.000 0.000 0.314 106 V C 0.383 176.449 176.094 -0.047 0.000 1.099 106 V CA -0.326 61.897 62.300 -0.130 0.000 0.989 106 V CB 1.991 33.661 31.823 -0.254 0.000 1.040 106 V HN 0.450 nan 8.190 nan 0.000 0.434 107 S N 1.431 117.130 115.700 -0.002 0.000 2.632 107 S HA 0.346 4.816 4.470 0.000 0.000 0.267 107 S C 0.661 175.314 174.600 0.090 0.000 1.276 107 S CA -0.515 57.707 58.200 0.036 0.000 0.998 107 S CB 0.886 64.111 63.200 0.041 0.000 0.953 107 S HN 0.651 nan 8.310 nan 0.000 0.547 108 K N -0.013 120.438 120.400 0.085 0.000 2.283 108 K HA -0.129 4.191 4.320 0.000 0.000 0.202 108 K C 2.185 178.881 176.600 0.159 0.000 1.048 108 K CA 1.197 57.562 56.287 0.131 0.000 0.948 108 K CB -0.190 32.364 32.500 0.090 0.000 0.742 108 K HN 0.649 nan 8.250 nan 0.000 0.458 109 Q N 1.515 121.385 119.800 0.116 0.000 1.994 109 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 109 Q C 1.869 177.945 176.000 0.126 0.000 0.976 109 Q CA 1.678 57.540 55.803 0.098 0.000 0.828 109 Q CB -0.045 28.735 28.738 0.070 0.000 0.894 109 Q HN 0.239 nan 8.270 nan 0.000 0.432 110 Q N -0.996 118.904 119.800 0.165 0.000 2.096 110 Q HA -0.251 4.088 4.340 0.000 0.000 0.208 110 Q C 1.945 178.139 176.000 0.323 0.000 0.993 110 Q CA 1.921 57.874 55.803 0.251 0.000 0.862 110 Q CB -0.527 28.398 28.738 0.312 0.000 0.915 110 Q HN 0.496 nan 8.270 nan 0.000 0.416 111 Y N 0.867 121.317 120.300 0.250 0.000 2.181 111 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 111 Y C 2.194 178.154 175.900 0.100 0.000 1.146 111 Y CA 1.170 59.402 58.100 0.221 0.000 1.164 111 Y CB -0.538 38.016 38.460 0.157 0.000 0.982 111 Y HN 0.094 nan 8.280 nan 0.000 0.515 112 A N 0.342 123.145 122.820 -0.029 0.000 1.858 112 A HA -0.200 4.120 4.320 0.000 0.000 0.216 112 A C 2.041 179.540 177.584 -0.143 0.000 1.190 112 A CA 2.014 53.974 52.037 -0.129 0.000 0.617 112 A CB -0.941 18.062 19.000 0.005 0.000 0.827 112 A HN 0.557 nan 8.150 nan 0.000 0.443 113 D N 0.174 120.537 120.400 -0.061 0.000 2.117 113 D HA -0.094 4.546 4.640 0.000 0.000 0.197 113 D C 2.242 178.475 176.300 -0.112 0.000 0.987 113 D CA 1.522 55.486 54.000 -0.060 0.000 0.829 113 D CB -0.450 40.341 40.800 -0.015 0.000 0.961 113 D HN 0.443 nan 8.370 nan 0.000 0.460 114 A N 1.467 124.186 122.820 -0.169 0.000 1.877 114 A HA -0.209 4.111 4.320 0.000 0.000 0.216 114 A C 2.037 179.496 177.584 -0.209 0.000 1.186 114 A CA 1.457 53.338 52.037 -0.260 0.000 0.620 114 A CB -0.691 18.029 19.000 -0.466 0.000 0.822 114 A HN 0.161 nan 8.150 nan 0.000 0.443 115 N N 0.251 118.759 118.700 -0.320 0.000 2.453 115 N HA -0.066 4.674 4.740 0.000 0.000 0.183 115 N C 1.753 177.225 175.510 -0.064 0.000 1.041 115 N CA 1.154 54.073 53.050 -0.218 0.000 0.900 115 N CB -0.186 38.010 38.487 -0.484 0.000 0.961 115 N HN 0.410 nan 8.380 nan 0.000 0.443 116 A N 0.944 123.702 122.820 -0.103 0.000 1.855 116 A HA 0.057 4.377 4.320 0.000 0.000 0.215 116 A C 2.429 179.984 177.584 -0.049 0.000 1.191 116 A CA 1.710 53.708 52.037 -0.065 0.000 0.613 116 A CB -1.051 17.911 19.000 -0.062 0.000 0.829 116 A HN 0.351 nan 8.150 nan 0.000 0.442 117 A N -1.201 121.591 122.820 -0.046 0.000 1.883 117 A HA -0.171 4.149 4.320 0.000 0.000 0.217 117 A C 2.157 179.728 177.584 -0.022 0.000 1.186 117 A CA 1.918 53.932 52.037 -0.038 0.000 0.624 117 A CB -1.034 17.941 19.000 -0.042 0.000 0.822 117 A HN 0.853 nan 8.150 nan 0.000 0.444 118 Y N 0.639 120.879 120.300 -0.099 0.000 2.114 118 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 118 Y C 1.918 177.784 175.900 -0.057 0.000 1.165 118 Y CA 1.993 60.045 58.100 -0.079 0.000 1.148 118 Y CB -0.511 37.896 38.460 -0.089 0.000 0.972 118 Y HN 0.225 nan 8.280 nan 0.000 0.504 119 L N -0.077 120.962 121.223 -0.306 0.000 2.046 119 L HA -0.264 4.076 4.340 0.000 0.000 0.208 119 L C 2.607 179.323 176.870 -0.257 0.000 1.077 119 L CA 1.737 56.362 54.840 -0.359 0.000 0.747 119 L CB -0.652 41.322 42.059 -0.143 0.000 0.896 119 L HN 0.319 nan 8.230 nan 0.000 0.432 120 Q N -0.598 119.107 119.800 -0.159 0.000 2.061 120 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 120 Q C 2.407 178.337 176.000 -0.117 0.000 0.984 120 Q CA 1.885 57.622 55.803 -0.109 0.000 0.846 120 Q CB -0.176 28.520 28.738 -0.070 0.000 0.902 120 Q HN 0.437 nan 8.270 nan 0.000 0.421 121 S N 1.139 116.757 115.700 -0.136 0.000 2.353 121 S HA -0.204 4.266 4.470 0.000 0.000 0.222 121 S C 1.818 176.334 174.600 -0.140 0.000 1.035 121 S CA 1.386 59.518 58.200 -0.113 0.000 1.025 121 S CB -0.277 62.869 63.200 -0.089 0.000 0.902 121 S HN 0.283 nan 8.310 nan 0.000 0.440 122 K N 1.213 121.458 120.400 -0.259 0.000 2.160 122 K HA -0.161 4.159 4.320 0.000 0.000 0.206 122 K C 2.097 178.618 176.600 -0.132 0.000 1.047 122 K CA 1.267 57.409 56.287 -0.242 0.000 0.930 122 K CB -0.303 31.927 32.500 -0.449 0.000 0.720 122 K HN 0.343 nan 8.250 nan 0.000 0.450 123 A N 0.667 123.412 122.820 -0.124 0.000 1.872 123 A HA -0.013 4.307 4.320 0.000 0.000 0.214 123 A C 2.301 179.868 177.584 -0.029 0.000 1.187 123 A CA 1.529 53.526 52.037 -0.067 0.000 0.614 123 A CB -0.760 18.200 19.000 -0.066 0.000 0.826 123 A HN 0.435 nan 8.150 nan 0.000 0.442 124 A N -0.344 122.457 122.820 -0.031 0.000 1.883 124 A HA -0.054 4.266 4.320 0.000 0.000 0.217 124 A C 2.237 179.843 177.584 0.036 0.000 1.186 124 A CA 1.936 53.974 52.037 0.001 0.000 0.624 124 A CB -1.097 17.897 19.000 -0.010 0.000 0.822 124 A HN 0.399 nan 8.150 nan 0.000 0.444 125 V N 0.114 120.041 119.914 0.021 0.000 2.255 125 V HA -0.280 3.840 4.120 0.000 0.000 0.247 125 V C 2.658 178.839 176.094 0.144 0.000 1.051 125 V CA 2.544 64.889 62.300 0.074 0.000 1.018 125 V CB -0.788 31.047 31.823 0.021 0.000 0.641 125 V HN 0.708 nan 8.190 nan 0.000 0.445 126 E N 0.116 120.360 120.200 0.073 0.000 2.118 126 E HA -0.264 4.086 4.350 0.000 0.000 0.195 126 E C 2.119 178.753 176.600 0.057 0.000 0.992 126 E CA 1.699 58.135 56.400 0.061 0.000 0.804 126 E CB -0.330 29.382 29.700 0.021 0.000 0.741 126 E HN 0.602 nan 8.360 nan 0.000 0.458 127 Q N -0.250 119.584 119.800 0.056 0.000 2.123 127 Q HA 0.071 4.411 4.340 0.000 0.000 0.199 127 Q C 1.939 177.985 176.000 0.077 0.000 0.966 127 Q CA 1.832 57.668 55.803 0.055 0.000 0.845 127 Q CB -0.580 28.186 28.738 0.046 0.000 0.907 127 Q HN 0.292 nan 8.270 nan 0.000 0.439 128 A N 0.744 123.642 122.820 0.129 0.000 1.877 128 A HA -0.228 4.092 4.320 0.000 0.000 0.216 128 A C 2.163 179.809 177.584 0.103 0.000 1.186 128 A CA 1.757 53.912 52.037 0.196 0.000 0.620 128 A CB -0.735 18.462 19.000 0.329 0.000 0.822 128 A HN 0.440 nan 8.150 nan 0.000 0.443 129 R N -0.345 120.195 120.500 0.066 0.000 2.083 129 R HA -0.150 4.190 4.340 0.000 0.000 0.237 129 R C 1.914 178.091 176.300 -0.204 0.000 1.137 129 R CA 1.930 57.863 56.100 -0.278 0.000 0.951 129 R CB -0.380 29.859 30.300 -0.102 0.000 0.851 129 R HN 0.454 nan 8.270 nan 0.000 0.434 130 I N 1.834 122.355 120.570 -0.082 0.000 2.127 130 I HA -0.296 3.874 4.170 0.000 0.000 0.241 130 I C 1.859 177.966 176.117 -0.016 0.000 1.075 130 I CA 1.459 62.721 61.300 -0.064 0.000 1.334 130 I CB -1.526 36.508 38.000 0.056 0.000 1.040 130 I HN 0.308 nan 8.210 nan 0.000 0.405 131 N N 1.032 119.732 118.700 -0.001 0.000 2.120 131 N HA -0.167 4.573 4.740 0.000 0.000 0.188 131 N C 2.088 177.440 175.510 -0.264 0.000 1.024 131 N CA 0.980 53.961 53.050 -0.115 0.000 0.852 131 N CB -0.442 37.923 38.487 -0.204 0.000 1.003 131 N HN 0.342 nan 8.380 nan 0.000 0.424 132 L N 1.231 122.339 121.223 -0.193 0.000 2.012 132 L HA -0.152 4.188 4.340 0.000 0.000 0.210 132 L C 2.719 179.488 176.870 -0.168 0.000 1.073 132 L CA 1.160 55.906 54.840 -0.156 0.000 0.748 132 L CB -0.149 41.790 42.059 -0.199 0.000 0.891 132 L HN 0.150 nan 8.230 nan 0.000 0.431 133 R N -0.934 119.433 120.500 -0.222 0.000 2.091 133 R HA -0.243 4.097 4.340 0.000 0.000 0.238 133 R C 2.101 178.266 176.300 -0.227 0.000 1.136 133 R CA 1.996 57.945 56.100 -0.252 0.000 0.959 133 R CB -0.470 29.616 30.300 -0.356 0.000 0.856 133 R HN 0.398 nan 8.270 nan 0.000 0.437 134 Y N -0.449 119.757 120.300 -0.157 0.000 2.639 134 Y HA -0.115 4.435 4.550 -0.000 0.000 0.297 134 Y C 2.345 178.170 175.900 -0.125 0.000 1.151 134 Y CA 0.965 58.983 58.100 -0.138 0.000 1.335 134 Y CB 0.072 38.432 38.460 -0.167 0.000 0.994 134 Y HN 0.114 nan 8.280 nan 0.000 0.548 135 T N -0.010 114.538 114.554 -0.011 0.000 2.915 135 T HA -0.094 4.256 4.350 0.000 0.000 0.269 135 T C 0.681 175.417 174.700 0.059 0.000 1.071 135 T CA 0.915 63.026 62.100 0.019 0.000 1.132 135 T CB -0.129 68.762 68.868 0.037 0.000 0.878 135 T HN 0.169 nan 8.240 nan 0.000 0.479 136 K N 2.275 122.698 120.400 0.038 0.000 2.244 136 K HA 0.333 4.653 4.320 0.000 0.000 0.263 136 K C -0.853 175.793 176.600 0.077 0.000 1.103 136 K CA -0.331 55.990 56.287 0.057 0.000 0.966 136 K CB 1.322 33.834 32.500 0.020 0.000 1.429 136 K HN 0.005 nan 8.250 nan 0.000 0.434 137 V N 5.712 125.705 119.914 0.132 0.000 2.416 137 V HA -0.026 4.094 4.120 0.000 0.000 0.267 137 V C 0.539 176.719 176.094 0.142 0.000 1.007 137 V CA 0.308 62.702 62.300 0.156 0.000 1.102 137 V CB -0.765 31.200 31.823 0.236 0.000 1.035 137 V HN 0.570 nan 8.190 nan 0.000 0.473 138 L N 3.542 124.813 121.223 0.081 0.000 2.416 138 L HA 0.450 4.790 4.340 0.000 0.000 0.262 138 L C 0.763 177.649 176.870 0.028 0.000 1.093 138 L CA -0.149 54.716 54.840 0.043 0.000 0.801 138 L CB 1.373 43.439 42.059 0.012 0.000 1.191 138 L HN 0.560 nan 8.230 nan 0.000 0.459 139 S N 1.767 117.463 115.700 -0.008 0.000 2.465 139 S HA 0.255 4.725 4.470 0.000 0.000 0.279 139 S C -1.278 173.310 174.600 -0.020 0.000 1.201 139 S CA -1.479 56.701 58.200 -0.033 0.000 1.053 139 S CB 0.931 64.086 63.200 -0.076 0.000 0.953 139 S HN 0.423 nan 8.310 nan 0.000 0.488 140 P HA 0.028 nan 4.420 nan 0.000 0.219 140 P C 0.135 177.428 177.300 -0.012 0.000 1.150 140 P CA 0.679 63.774 63.100 -0.008 0.000 0.814 140 P CB 0.191 31.889 31.700 -0.003 0.000 0.787 141 I N -1.380 119.178 120.570 -0.019 0.000 3.067 141 I HA 0.268 4.438 4.170 0.000 0.000 0.312 141 I C 0.034 176.139 176.117 -0.020 0.000 1.073 141 I CA -1.187 60.105 61.300 -0.014 0.000 1.016 141 I CB 2.041 40.034 38.000 -0.011 0.000 1.227 141 I HN -0.319 nan 8.210 nan 0.000 0.456 142 S N 1.214 116.909 115.700 -0.008 0.000 2.429 142 S HA 0.850 5.320 4.470 0.000 0.000 0.302 142 S C 0.051 174.645 174.600 -0.009 0.000 1.115 142 S CA 0.036 58.229 58.200 -0.013 0.000 1.095 142 S CB 0.849 64.046 63.200 -0.004 0.000 0.987 142 S HN 0.930 nan 8.310 nan 0.000 0.474 143 G N 2.574 111.360 108.800 -0.024 0.000 2.474 143 G HA2 0.371 4.331 3.960 0.000 0.000 0.234 143 G HA3 0.371 4.331 3.960 0.000 0.000 0.234 143 G C -1.592 173.289 174.900 -0.031 0.000 1.204 143 G CA -0.819 44.270 45.100 -0.019 0.000 0.939 143 G HN 0.579 nan 8.290 nan 0.000 0.491 144 R N 0.540 121.023 120.500 -0.028 0.000 2.320 144 R HA 0.526 4.866 4.340 0.000 0.000 0.319 144 R C -0.571 175.705 176.300 -0.040 0.000 0.969 144 R CA -0.602 55.482 56.100 -0.027 0.000 0.857 144 R CB 0.335 30.629 30.300 -0.009 0.000 1.160 144 R HN 0.436 nan 8.270 nan 0.000 0.491 145 I N 2.680 123.204 120.570 -0.076 0.000 2.575 145 I HA 0.402 4.572 4.170 0.000 0.000 0.285 145 I C 1.073 177.195 176.117 0.007 0.000 1.085 145 I CA -0.243 60.990 61.300 -0.112 0.000 1.403 145 I CB 1.067 38.847 38.000 -0.366 0.000 1.409 145 I HN 0.611 nan 8.210 nan 0.000 0.557 146 G N 4.469 113.296 108.800 0.045 0.000 3.134 146 G HA2 0.455 4.415 3.960 0.000 0.000 0.158 146 G HA3 0.455 4.415 3.960 0.000 0.000 0.158 146 G C -0.112 174.889 174.900 0.168 0.000 1.334 146 G CA -1.013 44.140 45.100 0.089 0.000 1.001 146 G HN 0.558 nan 8.290 nan 0.000 0.600 147 R N -0.212 120.368 120.500 0.133 0.000 2.694 147 R HA 0.366 4.706 4.340 0.000 0.000 0.268 147 R C -0.048 176.380 176.300 0.213 0.000 1.061 147 R CA 0.118 56.304 56.100 0.144 0.000 1.133 147 R CB 0.876 31.230 30.300 0.090 0.000 1.020 147 R HN 0.332 nan 8.270 nan 0.000 0.475 148 S N 1.253 117.086 115.700 0.222 0.000 2.404 148 S HA 0.269 4.739 4.470 0.000 0.000 0.309 148 S C 0.951 175.664 174.600 0.189 0.000 1.076 148 S CA -0.558 57.829 58.200 0.312 0.000 1.095 148 S CB 1.103 64.481 63.200 0.298 0.000 0.972 148 S HN 0.696 nan 8.310 nan 0.000 0.484 149 A N 4.566 127.483 122.820 0.162 0.000 2.259 149 A HA 0.213 4.533 4.320 0.000 0.000 0.212 149 A C 0.621 178.249 177.584 0.075 0.000 1.178 149 A CA 0.542 52.636 52.037 0.094 0.000 0.734 149 A CB -0.123 18.918 19.000 0.069 0.000 0.774 149 A HN 0.683 nan 8.150 nan 0.000 0.481 150 V N 0.804 120.781 119.914 0.104 0.000 2.531 150 V HA 0.365 4.485 4.120 0.000 0.000 0.301 150 V C 0.436 176.585 176.094 0.091 0.000 1.034 150 V CA -0.192 62.145 62.300 0.061 0.000 0.865 150 V CB 1.899 33.713 31.823 -0.015 0.000 0.995 150 V HN 0.489 nan 8.190 nan 0.000 0.424 151 T N 2.159 116.744 114.554 0.052 0.000 2.904 151 T HA 0.457 4.807 4.350 0.000 0.000 0.290 151 T C 0.095 174.824 174.700 0.049 0.000 1.018 151 T CA -0.697 61.429 62.100 0.043 0.000 1.075 151 T CB 0.844 69.726 68.868 0.023 0.000 0.986 151 T HN 0.685 nan 8.240 nan 0.000 0.523 152 E N 0.509 120.734 120.200 0.043 0.000 2.425 152 E HA 0.350 4.700 4.350 0.000 0.000 0.258 152 E C 1.414 178.033 176.600 0.031 0.000 1.151 152 E CA 0.087 56.516 56.400 0.048 0.000 0.958 152 E CB -0.168 29.549 29.700 0.028 0.000 0.968 152 E HN 1.090 nan 8.360 nan 0.000 0.451 153 G N 0.371 109.190 108.800 0.031 0.000 2.270 153 G HA2 -0.382 3.578 3.960 0.000 0.000 0.268 153 G HA3 -0.382 3.578 3.960 0.000 0.000 0.268 153 G C 0.508 175.417 174.900 0.014 0.000 0.982 153 G CA 0.409 45.521 45.100 0.020 0.000 0.628 153 G HN 0.863 nan 8.290 nan 0.000 0.544 154 A N -0.429 122.399 122.820 0.014 0.000 2.386 154 A HA 0.652 4.972 4.320 0.000 0.000 0.246 154 A C 0.333 177.916 177.584 -0.002 0.000 1.089 154 A CA 0.453 52.492 52.037 0.004 0.000 0.790 154 A CB 0.589 19.590 19.000 0.000 0.000 1.042 154 A HN 1.466 nan 8.150 nan 0.000 0.497 155 L N 1.898 123.118 121.223 -0.006 0.000 2.276 155 L HA 0.609 4.949 4.340 0.000 0.000 0.286 155 L C -0.420 176.440 176.870 -0.016 0.000 1.061 155 L CA 0.036 54.872 54.840 -0.006 0.000 0.807 155 L CB 1.276 43.332 42.059 -0.005 0.000 1.177 155 L HN 0.433 nan 8.230 nan 0.000 0.429 156 V N 4.735 124.639 119.914 -0.016 0.000 2.540 156 V HA 0.659 4.779 4.120 0.000 0.000 0.302 156 V C -0.461 175.622 176.094 -0.018 0.000 1.035 156 V CA -0.175 62.106 62.300 -0.032 0.000 0.873 156 V CB 2.398 34.183 31.823 -0.064 0.000 0.992 156 V HN 0.946 nan 8.190 nan 0.000 0.428 157 T N 5.522 120.059 114.554 -0.028 0.000 2.824 157 T HA 0.329 4.679 4.350 0.000 0.000 0.282 157 T C -0.153 174.522 174.700 -0.042 0.000 0.993 157 T CA -0.409 61.677 62.100 -0.024 0.000 0.967 157 T CB 0.925 69.781 68.868 -0.019 0.000 0.960 157 T HN 0.778 nan 8.240 nan 0.000 0.441 158 N N 1.410 120.080 118.700 -0.050 0.000 2.447 158 N HA 0.276 5.016 4.740 0.000 0.000 0.263 158 N C 1.320 176.788 175.510 -0.070 0.000 1.226 158 N CA 1.009 54.009 53.050 -0.084 0.000 0.906 158 N CB 0.045 38.466 38.487 -0.111 0.000 1.060 158 N HN 0.989 nan 8.380 nan 0.000 0.468 159 G N 2.043 110.800 108.800 -0.073 0.000 2.195 159 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 159 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 159 G C -0.026 174.848 174.900 -0.043 0.000 0.984 159 G CA 0.331 45.397 45.100 -0.056 0.000 0.633 159 G HN 0.825 nan 8.290 nan 0.000 0.525 160 Q N 0.261 120.036 119.800 -0.042 0.000 2.333 160 Q HA 0.570 4.910 4.340 0.000 0.000 0.299 160 Q C 1.632 177.614 176.000 -0.030 0.000 1.067 160 Q CA 0.752 56.536 55.803 -0.033 0.000 0.943 160 Q CB 0.888 29.606 28.738 -0.035 0.000 1.233 160 Q HN 1.018 nan 8.270 nan 0.000 0.401 161 A N 4.178 126.984 122.820 -0.023 0.000 1.865 161 A HA -0.162 4.158 4.320 0.000 0.000 0.217 161 A C 0.648 178.222 177.584 -0.016 0.000 1.191 161 A CA 1.356 53.382 52.037 -0.018 0.000 0.623 161 A CB -0.494 18.498 19.000 -0.014 0.000 0.826 161 A HN 0.892 nan 8.150 nan 0.000 0.444 162 N N 0.049 118.741 118.700 -0.015 0.000 2.503 162 N HA 0.449 5.189 4.740 0.000 0.000 0.267 162 N C -0.294 175.208 175.510 -0.014 0.000 1.214 162 N CA 0.610 53.654 53.050 -0.010 0.000 0.959 162 N CB 0.934 39.418 38.487 -0.005 0.000 1.142 162 N HN 0.394 nan 8.380 nan 0.000 0.455 163 A N 1.514 124.331 122.820 -0.004 0.000 2.309 163 A HA 0.293 4.613 4.320 0.000 0.000 0.298 163 A C 1.297 178.887 177.584 0.010 0.000 1.165 163 A CA -0.501 51.534 52.037 -0.002 0.000 0.821 163 A CB 0.413 19.418 19.000 0.007 0.000 1.102 163 A HN 0.764 nan 8.150 nan 0.000 0.500 164 M N 1.263 120.859 119.600 -0.007 0.000 2.159 164 M HA 0.000 4.480 4.480 0.000 0.000 0.263 164 M C 0.900 177.292 176.300 0.154 0.000 1.063 164 M CA 2.243 57.547 55.300 0.008 0.000 1.110 164 M CB -0.141 32.351 32.600 -0.180 0.000 1.374 164 M HN 0.880 nan 8.290 nan 0.000 0.411 165 A N -1.466 121.439 122.820 0.142 0.000 2.564 165 A HA 0.660 4.980 4.320 0.000 0.000 0.291 165 A C -1.011 176.604 177.584 0.052 0.000 1.102 165 A CA -0.804 51.318 52.037 0.142 0.000 0.660 165 A CB 1.116 20.241 19.000 0.209 0.000 1.283 165 A HN 0.037 nan 8.150 nan 0.000 0.430 166 T N 0.910 115.476 114.554 0.021 0.000 2.890 166 T HA 0.549 4.899 4.350 0.000 0.000 0.295 166 T C -0.639 174.040 174.700 -0.035 0.000 0.993 166 T CA -0.298 61.800 62.100 -0.005 0.000 0.979 166 T CB 1.118 69.992 68.868 0.010 0.000 0.967 166 T HN 0.714 nan 8.240 nan 0.000 0.441 167 V N 3.677 123.560 119.914 -0.051 0.000 2.743 167 V HA 0.535 4.655 4.120 0.000 0.000 0.301 167 V C -0.091 175.986 176.094 -0.028 0.000 1.057 167 V CA -0.673 61.590 62.300 -0.062 0.000 1.006 167 V CB 1.639 33.414 31.823 -0.081 0.000 1.024 167 V HN 0.815 nan 8.190 nan 0.000 0.473 168 Q N 1.920 121.708 119.800 -0.021 0.000 2.263 168 Q HA 0.307 4.647 4.340 0.000 0.000 0.262 168 Q C -1.067 174.938 176.000 0.008 0.000 0.984 168 Q CA -0.417 55.386 55.803 -0.001 0.000 0.813 168 Q CB 2.554 31.294 28.738 0.004 0.000 1.299 168 Q HN 0.766 nan 8.270 nan 0.000 0.428 169 Q N 3.693 123.512 119.800 0.031 0.000 2.296 169 Q HA 0.167 4.507 4.340 0.000 0.000 0.263 169 Q C -0.292 175.733 176.000 0.042 0.000 1.026 169 Q CA 0.253 56.085 55.803 0.048 0.000 0.912 169 Q CB 0.512 29.320 28.738 0.117 0.000 1.198 169 Q HN 0.749 nan 8.270 nan 0.000 0.407 170 L N 3.258 124.480 121.223 -0.001 0.000 2.731 170 L HA 0.109 4.449 4.340 0.000 0.000 0.240 170 L C 1.211 178.040 176.870 -0.068 0.000 1.120 170 L CA -0.280 54.546 54.840 -0.022 0.000 0.913 170 L CB 0.176 42.224 42.059 -0.017 0.000 1.213 170 L HN 0.741 nan 8.230 nan 0.000 0.515 171 D N 1.639 121.982 120.400 -0.094 0.000 1.852 171 D HA -0.028 4.612 4.640 0.000 0.000 0.277 171 D C -1.752 174.403 176.300 -0.242 0.000 1.056 171 D CA 0.273 54.193 54.000 -0.133 0.000 0.962 171 D CB -0.856 39.866 40.800 -0.130 0.000 1.390 171 D HN -0.036 nan 8.370 nan 0.000 0.518 172 P HA 0.073 nan 4.420 nan 0.000 0.260 172 P C -0.535 176.430 177.300 -0.558 0.000 1.172 172 P CA 0.661 63.375 63.100 -0.642 0.000 0.760 172 P CB 0.275 31.198 31.700 -1.296 0.000 0.773 173 I N 3.618 124.027 120.570 -0.270 0.000 2.569 173 I HA 0.367 4.537 4.170 0.000 0.000 0.296 173 I C -0.560 175.562 176.117 0.008 0.000 1.028 173 I CA -1.381 59.840 61.300 -0.132 0.000 1.082 173 I CB 1.436 39.390 38.000 -0.077 0.000 1.264 173 I HN 0.242 nan 8.210 nan 0.000 0.429 174 Y N 5.070 125.469 120.300 0.165 0.000 2.298 174 Y HA 0.471 5.021 4.550 0.000 0.000 0.329 174 Y C -0.094 175.848 175.900 0.069 0.000 1.293 174 Y CA -0.756 57.428 58.100 0.140 0.000 1.388 174 Y CB 1.567 40.093 38.460 0.111 0.000 1.309 174 Y HN 0.179 nan 8.280 nan 0.000 0.544 175 V N 2.205 122.287 119.914 0.280 0.000 2.498 175 V HA 0.098 4.218 4.120 0.000 0.000 0.283 175 V C -1.382 174.748 176.094 0.059 0.000 1.015 175 V CA -0.988 61.381 62.300 0.115 0.000 0.867 175 V CB 1.213 33.106 31.823 0.118 0.000 1.025 175 V HN 0.675 nan 8.190 nan 0.000 0.441 176 D N 3.548 123.944 120.400 -0.007 0.000 2.339 176 D HA 0.364 5.004 4.640 0.000 0.000 0.256 176 D C -0.110 176.161 176.300 -0.048 0.000 1.214 176 D CA 0.392 54.362 54.000 -0.051 0.000 0.877 176 D CB 1.572 42.327 40.800 -0.075 0.000 1.111 176 D HN 0.270 nan 8.370 nan 0.000 0.478 177 V N 2.790 122.684 119.914 -0.034 0.000 2.483 177 V HA 0.459 4.579 4.120 0.000 0.000 0.295 177 V C 0.441 176.528 176.094 -0.012 0.000 1.035 177 V CA -0.573 61.718 62.300 -0.014 0.000 0.896 177 V CB 2.074 33.900 31.823 0.006 0.000 0.986 177 V HN 0.453 nan 8.190 nan 0.000 0.447 178 T N 4.991 119.545 114.554 0.001 0.000 2.815 178 T HA 0.515 4.865 4.350 0.000 0.000 0.289 178 T C -0.650 174.066 174.700 0.027 0.000 1.000 178 T CA -0.514 61.591 62.100 0.007 0.000 0.958 178 T CB 1.145 70.013 68.868 -0.001 0.000 0.944 178 T HN 0.574 nan 8.240 nan 0.000 0.442 179 Q N 2.430 122.251 119.800 0.034 0.000 2.433 179 Q HA 0.458 4.798 4.340 0.000 0.000 0.279 179 Q C -2.750 173.272 176.000 0.036 0.000 1.105 179 Q CA -2.576 53.254 55.803 0.044 0.000 0.815 179 Q CB 2.105 30.881 28.738 0.063 0.000 1.403 179 Q HN 0.294 nan 8.270 nan 0.000 0.435 180 P HA 0.039 nan 4.420 nan 0.000 0.271 180 P C 0.704 178.019 177.300 0.027 0.000 1.216 180 P CA 0.304 63.419 63.100 0.026 0.000 0.771 180 P CB 0.788 32.502 31.700 0.024 0.000 0.864 181 S N 2.380 118.092 115.700 0.021 0.000 2.422 181 S HA -0.250 4.220 4.470 0.000 0.000 0.241 181 S C 1.674 176.285 174.600 0.018 0.000 1.076 181 S CA 2.542 60.753 58.200 0.019 0.000 1.066 181 S CB -0.867 62.340 63.200 0.012 0.000 0.890 181 S HN 0.528 nan 8.310 nan 0.000 0.465 182 T N 1.843 116.406 114.554 0.015 0.000 2.643 182 T HA -0.041 4.309 4.350 0.000 0.000 0.264 182 T C 2.117 176.825 174.700 0.014 0.000 1.045 182 T CA 1.571 63.678 62.100 0.011 0.000 1.155 182 T CB -0.972 67.902 68.868 0.010 0.000 0.863 182 T HN 0.601 nan 8.240 nan 0.000 0.420 183 A N 1.958 124.793 122.820 0.024 0.000 1.948 183 A HA -0.088 4.232 4.320 0.000 0.000 0.220 183 A C 2.285 179.895 177.584 0.043 0.000 1.177 183 A CA 1.319 53.377 52.037 0.034 0.000 0.636 183 A CB -0.965 18.064 19.000 0.047 0.000 0.815 183 A HN 0.448 nan 8.150 nan 0.000 0.449 184 L N -0.609 120.646 121.223 0.053 0.000 2.127 184 L HA -0.137 4.203 4.340 0.000 0.000 0.211 184 L C 2.259 179.131 176.870 0.005 0.000 1.089 184 L CA 1.823 56.709 54.840 0.075 0.000 0.757 184 L CB -0.697 41.411 42.059 0.082 0.000 0.899 184 L HN 0.479 nan 8.230 nan 0.000 0.434 185 L N -0.690 120.524 121.223 -0.014 0.000 2.023 185 L HA -0.164 4.176 4.340 0.000 0.000 0.205 185 L C 2.849 179.675 176.870 -0.073 0.000 1.073 185 L CA 0.730 55.541 54.840 -0.049 0.000 0.745 185 L CB -0.636 41.405 42.059 -0.029 0.000 0.900 185 L HN 0.266 nan 8.230 nan 0.000 0.435 186 R N 1.068 121.543 120.500 -0.042 0.000 2.136 186 R HA -0.228 4.112 4.340 0.000 0.000 0.242 186 R C 2.144 178.399 176.300 -0.074 0.000 1.131 186 R CA 2.035 58.110 56.100 -0.040 0.000 0.937 186 R CB -0.927 29.367 30.300 -0.011 0.000 0.863 186 R HN 0.353 nan 8.270 nan 0.000 0.435 187 L N 0.327 121.506 121.223 -0.074 0.000 2.046 187 L HA -0.145 4.195 4.340 0.000 0.000 0.208 187 L C 2.903 179.531 176.870 -0.403 0.000 1.077 187 L CA 1.273 56.033 54.840 -0.133 0.000 0.747 187 L CB -0.536 41.543 42.059 0.033 0.000 0.896 187 L HN 0.186 nan 8.230 nan 0.000 0.432 188 R N 0.443 120.667 120.500 -0.460 0.000 2.105 188 R HA -0.157 4.183 4.340 0.000 0.000 0.239 188 R C 2.431 178.540 176.300 -0.318 0.000 1.135 188 R CA 1.420 57.194 56.100 -0.544 0.000 0.967 188 R CB -0.339 29.767 30.300 -0.323 0.000 0.861 188 R HN 0.525 nan 8.270 nan 0.000 0.442 189 R N 0.928 121.310 120.500 -0.197 0.000 2.093 189 R HA -0.044 4.296 4.340 0.000 0.000 0.224 189 R C 1.486 177.719 176.300 -0.112 0.000 1.101 189 R CA 1.125 57.148 56.100 -0.127 0.000 0.979 189 R CB -0.449 29.803 30.300 -0.081 0.000 0.877 189 R HN 0.274 nan 8.270 nan 0.000 0.441 190 E N 1.875 122.008 120.200 -0.112 0.000 2.118 190 E HA -0.156 4.194 4.350 0.000 0.000 0.195 190 E C 2.112 178.665 176.600 -0.078 0.000 0.992 190 E CA 0.996 57.352 56.400 -0.072 0.000 0.804 190 E CB -0.230 29.441 29.700 -0.048 0.000 0.741 190 E HN 0.206 nan 8.360 nan 0.000 0.458 191 L N 1.051 122.186 121.223 -0.148 0.000 2.046 191 L HA -0.131 4.209 4.340 0.000 0.000 0.208 191 L C 2.229 179.057 176.870 -0.071 0.000 1.077 191 L CA 2.179 56.949 54.840 -0.117 0.000 0.747 191 L CB -0.830 41.068 42.059 -0.268 0.000 0.896 191 L HN 0.085 nan 8.230 nan 0.000 0.432 192 A N -0.396 122.370 122.820 -0.090 0.000 1.970 192 A HA -0.102 4.218 4.320 0.000 0.000 0.216 192 A C 2.080 179.642 177.584 -0.037 0.000 1.170 192 A CA 1.141 53.145 52.037 -0.055 0.000 0.645 192 A CB -0.603 18.361 19.000 -0.061 0.000 0.816 192 A HN 0.656 nan 8.150 nan 0.000 0.447 193 S N -0.768 114.908 115.700 -0.040 0.000 2.840 193 S HA 0.370 4.840 4.470 0.000 0.000 0.235 193 S C 1.380 175.970 174.600 -0.017 0.000 0.968 193 S CA 0.847 59.031 58.200 -0.027 0.000 1.026 193 S CB -0.981 62.202 63.200 -0.028 0.000 0.788 193 S HN 1.754 nan 8.310 nan 0.000 0.487 194 G N 1.495 110.287 108.800 -0.014 0.000 2.230 194 G HA2 -0.453 3.507 3.960 0.000 0.000 0.270 194 G HA3 -0.453 3.507 3.960 0.000 0.000 0.270 194 G C 0.719 175.620 174.900 0.001 0.000 0.987 194 G CA 0.854 45.953 45.100 -0.003 0.000 0.664 194 G HN 0.640 nan 8.290 nan 0.000 0.539 195 Q N -1.192 118.605 119.800 -0.004 0.000 2.541 195 Q HA 0.244 4.584 4.340 0.000 0.000 0.215 195 Q C 0.245 176.253 176.000 0.014 0.000 0.977 195 Q CA 0.453 56.257 55.803 0.002 0.000 0.934 195 Q CB -0.063 28.672 28.738 -0.005 0.000 0.988 195 Q HN 0.478 nan 8.270 nan 0.000 0.521 196 L N 0.366 121.600 121.223 0.019 0.000 2.381 196 L HA 0.283 4.623 4.340 0.000 0.000 0.268 196 L C -0.718 176.181 176.870 0.048 0.000 0.997 196 L CA -0.462 54.405 54.840 0.044 0.000 0.818 196 L CB 2.087 44.184 42.059 0.064 0.000 1.310 196 L HN -0.052 nan 8.230 nan 0.000 0.416 197 E N 4.050 124.282 120.200 0.054 0.000 2.238 197 E HA 0.054 4.404 4.350 0.000 0.000 0.264 197 E C -0.228 176.403 176.600 0.053 0.000 1.136 197 E CA -0.491 55.936 56.400 0.045 0.000 0.929 197 E CB 0.315 30.038 29.700 0.038 0.000 1.010 197 E HN 0.277 nan 8.360 nan 0.000 0.440 198 R N 2.149 122.676 120.500 0.045 0.000 2.678 198 R HA -0.048 4.292 4.340 0.000 0.000 0.264 198 R C 0.200 176.522 176.300 0.037 0.000 0.995 198 R CA 0.844 56.973 56.100 0.049 0.000 1.098 198 R CB 0.856 31.176 30.300 0.034 0.000 0.949 198 R HN 0.680 nan 8.270 nan 0.000 0.422 199 A N 0.357 123.199 122.820 0.038 0.000 2.591 199 A HA 0.379 4.699 4.320 0.000 0.000 0.204 199 A C 0.462 178.053 177.584 0.012 0.000 1.410 199 A CA 0.698 52.742 52.037 0.011 0.000 1.065 199 A CB 0.849 19.842 19.000 -0.011 0.000 1.362 199 A HN 0.824 nan 8.150 nan 0.000 0.566 200 G N -0.477 108.341 108.800 0.031 0.000 2.337 200 G HA2 0.344 4.304 3.960 0.000 0.000 0.298 200 G HA3 0.344 4.304 3.960 0.000 0.000 0.298 200 G C -2.200 172.729 174.900 0.050 0.000 1.335 200 G CA -0.639 44.479 45.100 0.030 0.000 0.875 200 G HN -0.017 nan 8.290 nan 0.000 0.579 201 D N 1.384 121.810 120.400 0.044 0.000 2.472 201 D HA 0.128 4.768 4.640 0.000 0.000 0.248 201 D C 0.931 177.280 176.300 0.083 0.000 1.174 201 D CA 0.581 54.612 54.000 0.052 0.000 0.883 201 D CB 0.564 41.387 40.800 0.038 0.000 1.149 201 D HN 0.518 nan 8.370 nan 0.000 0.488 202 N N -0.027 118.743 118.700 0.116 0.000 2.800 202 N HA -0.207 4.533 4.740 0.000 0.000 0.250 202 N C -0.788 174.932 175.510 0.350 0.000 1.078 202 N CA 1.121 54.302 53.050 0.218 0.000 0.804 202 N CB -0.659 37.926 38.487 0.165 0.000 1.135 202 N HN 0.594 nan 8.380 nan 0.000 0.565 203 A N -0.353 122.602 122.820 0.225 0.000 2.374 203 A HA 0.845 5.165 4.320 0.000 0.000 0.305 203 A C -0.271 177.398 177.584 0.142 0.000 1.053 203 A CA 0.167 52.271 52.037 0.111 0.000 0.726 203 A CB 1.823 20.828 19.000 0.009 0.000 1.229 203 A HN 0.358 nan 8.150 nan 0.000 0.431 204 A N 2.227 125.113 122.820 0.111 0.000 2.337 204 A HA 0.685 5.005 4.320 0.000 0.000 0.329 204 A C -0.079 177.508 177.584 0.004 0.000 1.146 204 A CA -0.694 51.422 52.037 0.132 0.000 0.800 204 A CB 0.654 19.831 19.000 0.295 0.000 1.220 204 A HN 0.771 nan 8.150 nan 0.000 0.472 205 K N 0.684 121.091 120.400 0.011 0.000 2.401 205 K HA 0.440 4.760 4.320 0.000 0.000 0.278 205 K C -0.739 175.853 176.600 -0.013 0.000 1.018 205 K CA 0.145 56.416 56.287 -0.025 0.000 0.981 205 K CB 0.755 33.252 32.500 -0.004 0.000 0.933 205 K HN 0.416 nan 8.250 nan 0.000 0.477 206 V N 1.095 120.979 119.914 -0.048 0.000 3.114 206 V HA 0.298 4.418 4.120 0.000 0.000 0.308 206 V C -0.659 175.523 176.094 0.147 0.000 1.168 206 V CA -0.955 61.367 62.300 0.036 0.000 1.015 206 V CB 2.487 34.330 31.823 0.033 0.000 1.050 206 V HN 0.764 nan 8.190 nan 0.000 0.433 207 S N 1.820 117.672 115.700 0.254 0.000 2.568 207 S HA 0.804 5.274 4.470 0.000 0.000 0.302 207 S C -1.081 173.739 174.600 0.367 0.000 1.082 207 S CA -0.451 57.952 58.200 0.340 0.000 1.009 207 S CB 1.817 65.132 63.200 0.192 0.000 1.069 207 S HN 0.533 nan 8.310 nan 0.000 0.500 208 L N 2.444 123.831 121.223 0.273 0.000 2.334 208 L HA 0.602 4.942 4.340 0.000 0.000 0.276 208 L C -0.521 176.370 176.870 0.036 0.000 1.014 208 L CA -0.198 54.617 54.840 -0.040 0.000 0.815 208 L CB 1.245 42.905 42.059 -0.666 0.000 1.268 208 L HN 0.638 nan 8.230 nan 0.000 0.428 209 K N 5.867 126.288 120.400 0.035 0.000 2.572 209 K HA 0.452 4.772 4.320 0.000 0.000 0.244 209 K C -1.122 175.516 176.600 0.064 0.000 0.965 209 K CA -0.568 55.764 56.287 0.076 0.000 0.943 209 K CB 0.637 33.204 32.500 0.112 0.000 1.154 209 K HN 0.671 nan 8.250 nan 0.000 0.447 210 L N 3.453 124.696 121.223 0.035 0.000 2.492 210 L HA -0.023 4.317 4.340 0.000 0.000 0.280 210 L C 1.707 178.613 176.870 0.060 0.000 1.240 210 L CA 0.193 55.044 54.840 0.019 0.000 0.831 210 L CB 0.354 42.427 42.059 0.024 0.000 1.100 210 L HN 0.757 nan 8.230 nan 0.000 0.505 211 E N -0.406 119.827 120.200 0.054 0.000 2.472 211 E HA -0.231 4.119 4.350 0.000 0.000 0.200 211 E C 0.876 177.505 176.600 0.049 0.000 1.046 211 E CA 0.897 57.339 56.400 0.071 0.000 0.871 211 E CB -0.073 29.659 29.700 0.054 0.000 0.806 211 E HN 0.736 nan 8.360 nan 0.000 0.533 212 D N 0.537 120.962 120.400 0.041 0.000 2.144 212 D HA -0.092 4.548 4.640 0.000 0.000 0.200 212 D C 1.582 177.903 176.300 0.035 0.000 0.978 212 D CA 2.195 56.214 54.000 0.031 0.000 0.833 212 D CB 0.051 40.870 40.800 0.031 0.000 0.961 212 D HN 0.380 nan 8.370 nan 0.000 0.470 213 G N -0.682 108.146 108.800 0.047 0.000 2.391 213 G HA2 -0.223 3.737 3.960 0.000 0.000 0.204 213 G HA3 -0.223 3.737 3.960 0.000 0.000 0.204 213 G C 0.462 175.388 174.900 0.042 0.000 1.012 213 G CA 0.475 45.602 45.100 0.043 0.000 0.651 213 G HN 0.637 nan 8.290 nan 0.000 0.494 214 S N 0.939 116.664 115.700 0.041 0.000 2.580 214 S HA 0.505 4.975 4.470 0.000 0.000 0.261 214 S C -0.022 174.612 174.600 0.056 0.000 1.366 214 S CA 0.149 58.374 58.200 0.042 0.000 0.996 214 S CB 1.113 64.338 63.200 0.041 0.000 0.902 214 S HN 0.397 nan 8.310 nan 0.000 0.566 215 Q N 1.140 120.972 119.800 0.053 0.000 2.400 215 Q HA 0.243 4.583 4.340 0.000 0.000 0.255 215 Q C -1.210 174.841 176.000 0.084 0.000 1.008 215 Q CA -0.423 55.421 55.803 0.069 0.000 0.841 215 Q CB 1.116 29.883 28.738 0.048 0.000 1.220 215 Q HN 0.768 nan 8.270 nan 0.000 0.474 216 Y N 6.565 126.855 120.300 -0.017 0.000 2.804 216 Y HA -0.063 4.487 4.550 0.000 0.000 0.338 216 Y C -1.117 174.793 175.900 0.017 0.000 1.252 216 Y CA -0.972 57.113 58.100 -0.025 0.000 1.576 216 Y CB 0.567 38.971 38.460 -0.092 0.000 1.223 216 Y HN 0.506 nan 8.280 nan 0.000 0.536 217 P HA -0.247 nan 4.420 nan 0.000 0.217 217 P C 0.100 177.250 177.300 -0.248 0.000 1.158 217 P CA 1.580 64.499 63.100 -0.302 0.000 0.887 217 P CB 0.298 31.803 31.700 -0.325 0.000 0.792 218 L N -0.400 120.565 121.223 -0.430 0.000 2.469 218 L HA 0.338 4.678 4.340 0.000 0.000 0.253 218 L C 0.975 178.010 176.870 0.274 0.000 1.143 218 L CA -0.794 54.014 54.840 -0.053 0.000 0.804 218 L CB 0.416 42.478 42.059 0.006 0.000 1.214 218 L HN 0.047 nan 8.230 nan 0.000 0.476 219 E N -0.780 119.571 120.200 0.251 0.000 2.408 219 E HA 0.782 5.132 4.350 0.000 0.000 0.275 219 E C -0.938 175.651 176.600 -0.019 0.000 0.935 219 E CA -0.974 55.583 56.400 0.262 0.000 0.775 219 E CB 2.292 32.077 29.700 0.142 0.000 1.277 219 E HN 0.624 nan 8.360 nan 0.000 0.455 220 G N 0.469 108.988 108.800 -0.469 0.000 2.788 220 G HA2 0.442 4.402 3.960 0.000 0.000 0.293 220 G HA3 0.442 4.402 3.960 0.000 0.000 0.293 220 G C -1.032 173.542 174.900 -0.545 0.000 1.392 220 G CA -1.208 43.539 45.100 -0.588 0.000 0.810 220 G HN 0.386 nan 8.290 nan 0.000 0.508 221 R N -0.977 119.297 120.500 -0.377 0.000 2.694 221 R HA 0.348 4.688 4.340 0.000 0.000 0.268 221 R C -0.875 175.254 176.300 -0.285 0.000 1.061 221 R CA -0.338 55.612 56.100 -0.250 0.000 1.133 221 R CB 0.918 31.133 30.300 -0.141 0.000 1.020 221 R HN 0.254 nan 8.270 nan 0.000 0.475 222 L N 2.763 123.828 121.223 -0.262 0.000 2.457 222 L HA 0.229 4.569 4.340 0.000 0.000 0.252 222 L C -0.730 175.833 176.870 -0.512 0.000 1.132 222 L CA -0.323 54.312 54.840 -0.341 0.000 0.938 222 L CB 0.925 42.766 42.059 -0.363 0.000 1.246 222 L HN 0.416 nan 8.230 nan 0.000 0.476 223 E N 2.520 122.540 120.200 -0.300 0.000 2.452 223 E HA -0.034 4.316 4.350 0.000 0.000 0.261 223 E C 0.299 176.707 176.600 -0.320 0.000 0.987 223 E CA 0.587 56.854 56.400 -0.221 0.000 0.926 223 E CB 0.473 30.126 29.700 -0.078 0.000 0.934 223 E HN 0.554 nan 8.360 nan 0.000 0.452 224 F N 0.237 120.184 119.950 -0.004 0.000 2.754 224 F HA -0.044 4.483 4.527 0.000 0.000 0.297 224 F C 1.559 177.352 175.800 -0.012 0.000 1.122 224 F CA -0.157 57.839 58.000 -0.006 0.000 1.400 224 F CB 0.335 39.334 39.000 -0.002 0.000 1.117 224 F HN 0.197 nan 8.300 nan 0.000 0.587 225 S N 1.545 117.319 115.700 0.123 0.000 2.537 225 S HA 0.067 4.537 4.470 0.000 0.000 0.286 225 S C -0.056 174.560 174.600 0.027 0.000 1.299 225 S CA -0.923 57.316 58.200 0.066 0.000 1.067 225 S CB 0.262 63.482 63.200 0.033 0.000 0.864 225 S HN 0.368 nan 8.310 nan 0.000 0.494 226 E N 2.515 122.730 120.200 0.025 0.000 2.398 226 E HA 0.298 4.648 4.350 0.000 0.000 0.263 226 E C 0.133 176.715 176.600 -0.030 0.000 1.046 226 E CA -0.736 55.665 56.400 0.001 0.000 0.908 226 E CB 0.686 30.390 29.700 0.008 0.000 0.963 226 E HN 0.304 nan 8.360 nan 0.000 0.431 227 V N 1.072 120.955 119.914 -0.051 0.000 3.455 227 V HA 0.162 4.282 4.120 0.000 0.000 0.250 227 V C 0.191 176.249 176.094 -0.060 0.000 1.230 227 V CA 0.863 63.118 62.300 -0.076 0.000 1.105 227 V CB -0.093 31.654 31.823 -0.127 0.000 0.850 227 V HN 0.863 nan 8.190 nan 0.000 0.461 228 S N -0.883 114.789 115.700 -0.046 0.000 2.578 228 S HA 0.695 5.165 4.470 0.000 0.000 0.272 228 S C -1.449 173.136 174.600 -0.024 0.000 1.145 228 S CA -0.618 57.561 58.200 -0.036 0.000 0.835 228 S CB 2.257 65.431 63.200 -0.043 0.000 1.104 228 S HN 0.016 nan 8.310 nan 0.000 0.458 229 V N 1.605 121.508 119.914 -0.018 0.000 2.524 229 V HA 0.426 4.546 4.120 0.000 0.000 0.297 229 V C -1.167 174.921 176.094 -0.009 0.000 1.035 229 V CA -0.744 61.550 62.300 -0.010 0.000 0.867 229 V CB 1.793 33.613 31.823 -0.006 0.000 1.004 229 V HN 0.980 nan 8.190 nan 0.000 0.426 230 D N 3.988 124.383 120.400 -0.008 0.000 2.498 230 D HA 0.106 4.746 4.640 0.000 0.000 0.229 230 D C 1.178 177.477 176.300 -0.003 0.000 1.188 230 D CA 0.092 54.089 54.000 -0.006 0.000 1.028 230 D CB 0.991 41.788 40.800 -0.005 0.000 1.087 230 D HN 0.645 nan 8.370 nan 0.000 0.510 231 E N 0.864 121.062 120.200 -0.004 0.000 2.273 231 E HA -0.169 4.181 4.350 0.000 0.000 0.198 231 E C 1.964 178.563 176.600 -0.001 0.000 1.002 231 E CA 0.662 57.061 56.400 -0.002 0.000 0.828 231 E CB 0.128 29.826 29.700 -0.003 0.000 0.747 231 E HN 0.438 nan 8.360 nan 0.000 0.491 232 G N 0.035 108.835 108.800 -0.001 0.000 2.650 232 G HA2 -0.138 3.822 3.960 0.000 0.000 0.214 232 G HA3 -0.138 3.822 3.960 0.000 0.000 0.214 232 G C 1.325 176.227 174.900 0.002 0.000 1.136 232 G CA 0.909 46.009 45.100 0.001 0.000 0.789 232 G HN 0.175 nan 8.290 nan 0.000 0.536 233 T N -1.375 113.181 114.554 0.003 0.000 2.964 233 T HA 0.367 4.717 4.350 0.000 0.000 0.250 233 T C 1.913 176.616 174.700 0.006 0.000 0.982 233 T CA 0.883 62.986 62.100 0.005 0.000 0.959 233 T CB 0.655 69.526 68.868 0.006 0.000 1.141 233 T HN 0.830 nan 8.240 nan 0.000 0.494 234 G N 2.408 111.210 108.800 0.004 0.000 2.267 234 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 234 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 234 G C 0.479 175.383 174.900 0.007 0.000 0.998 234 G CA 0.349 45.452 45.100 0.005 0.000 0.620 234 G HN 0.990 nan 8.290 nan 0.000 0.529 235 S N -0.057 115.648 115.700 0.008 0.000 2.572 235 S HA 0.611 5.081 4.470 0.000 0.000 0.279 235 S C 0.394 174.999 174.600 0.007 0.000 1.341 235 S CA 0.014 58.221 58.200 0.010 0.000 1.043 235 S CB 2.293 65.500 63.200 0.011 0.000 0.887 235 S HN 1.132 nan 8.310 nan 0.000 0.516 236 V N 1.971 121.892 119.914 0.012 0.000 2.966 236 V HA 0.626 4.746 4.120 0.000 0.000 0.317 236 V C 0.352 176.448 176.094 0.003 0.000 1.070 236 V CA -0.769 61.536 62.300 0.009 0.000 1.008 236 V CB 1.918 33.754 31.823 0.021 0.000 1.070 236 V HN 1.033 nan 8.190 nan 0.000 0.457 237 T N 4.005 118.552 114.554 -0.011 0.000 2.840 237 T HA 0.674 5.024 4.350 0.000 0.000 0.287 237 T C -0.508 174.166 174.700 -0.043 0.000 0.991 237 T CA -0.160 61.923 62.100 -0.028 0.000 0.964 237 T CB 0.752 69.594 68.868 -0.044 0.000 0.954 237 T HN 0.627 nan 8.240 nan 0.000 0.438 238 I N 0.261 120.803 120.570 -0.046 0.000 2.957 238 I HA 0.771 4.941 4.170 0.000 0.000 0.310 238 I C -0.557 175.497 176.117 -0.105 0.000 1.063 238 I CA -1.514 59.741 61.300 -0.075 0.000 1.033 238 I CB 2.110 40.075 38.000 -0.058 0.000 1.230 238 I HN 0.268 nan 8.210 nan 0.000 0.447 239 R N 2.209 122.623 120.500 -0.143 0.000 2.514 239 R HA 0.797 5.137 4.340 0.000 0.000 0.301 239 R C -0.829 175.445 176.300 -0.043 0.000 0.962 239 R CA -0.781 55.244 56.100 -0.125 0.000 0.882 239 R CB 2.156 32.257 30.300 -0.332 0.000 1.143 239 R HN 0.874 nan 8.270 nan 0.000 0.452 240 A N 2.213 125.074 122.820 0.069 0.000 2.312 240 A HA 0.630 4.950 4.320 0.000 0.000 0.328 240 A C -0.669 177.034 177.584 0.198 0.000 1.158 240 A CA -0.624 51.452 52.037 0.066 0.000 0.821 240 A CB 1.340 20.459 19.000 0.200 0.000 1.170 240 A HN 0.434 nan 8.150 nan 0.000 0.490 241 V N 2.335 122.243 119.914 -0.010 0.000 2.380 241 V HA 0.419 4.539 4.120 0.000 0.000 0.286 241 V C -1.237 174.744 176.094 -0.189 0.000 1.015 241 V CA -0.166 62.160 62.300 0.045 0.000 0.834 241 V CB 0.350 32.216 31.823 0.072 0.000 1.009 241 V HN 0.692 nan 8.190 nan 0.000 0.428 242 F N 5.263 125.179 119.950 -0.058 0.000 2.458 242 F HA 0.648 5.175 4.527 0.000 0.000 0.330 242 F C -2.208 173.548 175.800 -0.074 0.000 1.082 242 F CA -2.786 55.185 58.000 -0.048 0.000 0.995 242 F CB 1.632 40.578 39.000 -0.090 0.000 1.170 242 F HN 0.272 nan 8.300 nan 0.000 0.478 243 P HA 0.157 nan 4.420 nan 0.000 0.275 243 P C -0.729 176.675 177.300 0.172 0.000 1.227 243 P CA -0.147 63.002 63.100 0.082 0.000 0.781 243 P CB 0.573 32.318 31.700 0.076 0.000 0.906 244 N N 2.553 121.293 118.700 0.067 0.000 2.672 244 N HA 0.234 4.974 4.740 0.000 0.000 0.295 244 N C -2.624 172.920 175.510 0.057 0.000 1.924 244 N CA -2.143 50.967 53.050 0.099 0.000 0.851 244 N CB 0.387 38.874 38.487 -0.000 0.000 1.281 244 N HN 0.169 nan 8.380 nan 0.000 0.494 245 P HA 0.283 nan 4.420 nan 0.000 0.289 245 P C -0.246 177.078 177.300 0.040 0.000 1.299 245 P CA 0.099 63.214 63.100 0.024 0.000 0.766 245 P CB 0.734 32.441 31.700 0.011 0.000 1.226 246 N N -1.546 117.167 118.700 0.022 0.000 2.922 246 N HA -0.252 4.488 4.740 0.000 0.000 0.231 246 N C 0.498 176.028 175.510 0.032 0.000 0.889 246 N CA 1.385 54.450 53.050 0.025 0.000 1.027 246 N CB -2.228 36.275 38.487 0.028 0.000 1.059 246 N HN 0.698 nan 8.380 nan 0.000 0.613 247 N N 0.888 119.609 118.700 0.035 0.000 2.721 247 N HA -0.210 4.530 4.740 0.000 0.000 0.249 247 N C 0.431 175.963 175.510 0.036 0.000 1.072 247 N CA 1.437 54.503 53.050 0.026 0.000 0.710 247 N CB -0.643 37.851 38.487 0.012 0.000 0.993 247 N HN 0.659 nan 8.380 nan 0.000 0.547 248 E N -0.307 119.937 120.200 0.074 0.000 2.106 248 E HA -0.044 4.306 4.350 0.000 0.000 0.192 248 E C 0.612 177.235 176.600 0.037 0.000 0.984 248 E CA 0.709 57.161 56.400 0.087 0.000 0.806 248 E CB 0.145 29.957 29.700 0.187 0.000 0.750 248 E HN 0.449 nan 8.360 nan 0.000 0.458 249 L N 1.825 123.040 121.223 -0.013 0.000 2.326 249 L HA 0.338 4.678 4.340 0.000 0.000 0.278 249 L C -0.213 176.616 176.870 -0.070 0.000 1.092 249 L CA -0.293 54.481 54.840 -0.110 0.000 0.810 249 L CB 0.728 42.623 42.059 -0.274 0.000 1.153 249 L HN 0.016 nan 8.230 nan 0.000 0.439 250 L N 3.496 124.681 121.223 -0.063 0.000 2.371 250 L HA 0.549 4.889 4.340 0.000 0.000 0.262 250 L C -2.411 174.433 176.870 -0.044 0.000 1.006 250 L CA -2.168 52.649 54.840 -0.038 0.000 0.818 250 L CB 2.383 44.433 42.059 -0.014 0.000 1.354 250 L HN 0.303 nan 8.230 nan 0.000 0.415 251 P HA 0.095 nan 4.420 nan 0.000 0.265 251 P C 0.655 177.929 177.300 -0.043 0.000 1.187 251 P CA 0.838 63.917 63.100 -0.035 0.000 0.766 251 P CB 0.658 32.349 31.700 -0.015 0.000 0.820 252 G N 1.252 110.001 108.800 -0.085 0.000 2.213 252 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 252 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 252 G C 0.201 175.029 174.900 -0.121 0.000 0.991 252 G CA -0.244 44.790 45.100 -0.109 0.000 0.629 252 G HN 0.453 nan 8.290 nan 0.000 0.517 253 M N 0.644 120.199 119.600 -0.074 0.000 2.239 253 M HA 0.447 4.927 4.480 0.000 0.000 0.348 253 M C -0.301 175.957 176.300 -0.070 0.000 1.239 253 M CA 0.274 55.581 55.300 0.012 0.000 1.114 253 M CB 0.188 32.769 32.600 -0.032 0.000 1.641 253 M HN 0.049 nan 8.290 nan 0.000 0.453 254 F N 3.284 123.176 119.950 -0.096 0.000 2.335 254 F HA 0.385 4.912 4.527 0.000 0.000 0.365 254 F C 0.432 176.117 175.800 -0.192 0.000 1.122 254 F CA -0.791 57.128 58.000 -0.134 0.000 1.151 254 F CB -0.064 38.872 39.000 -0.107 0.000 1.282 254 F HN 0.314 nan 8.300 nan 0.000 0.513 255 V N -0.034 119.799 119.914 -0.135 0.000 3.352 255 V HA 0.648 4.768 4.120 0.000 0.000 0.299 255 V C -0.693 175.172 176.094 -0.382 0.000 1.228 255 V CA -0.666 61.521 62.300 -0.188 0.000 1.017 255 V CB 2.111 33.827 31.823 -0.179 0.000 1.237 255 V HN 0.544 nan 8.190 nan 0.000 0.472 256 H N 0.006 119.066 119.070 -0.015 0.000 3.017 256 H HA 0.736 5.292 4.556 -0.000 0.000 0.340 256 H C -0.262 175.080 175.328 0.023 0.000 1.014 256 H CA 0.236 56.293 56.048 0.014 0.000 1.341 256 H CB 1.682 31.461 29.762 0.029 0.000 1.739 256 H HN 1.150 nan 8.280 nan 0.000 0.506 257 A N 3.055 125.983 122.820 0.180 0.000 2.302 257 A HA 0.536 4.856 4.320 0.000 0.000 0.285 257 A C -0.261 177.426 177.584 0.171 0.000 1.105 257 A CA -0.493 51.661 52.037 0.194 0.000 0.816 257 A CB 0.800 19.914 19.000 0.190 0.000 1.067 257 A HN 0.717 nan 8.150 nan 0.000 0.489 258 Q N 0.492 120.392 119.800 0.167 0.000 2.323 258 Q HA 0.657 4.997 4.340 0.000 0.000 0.271 258 Q C -1.252 174.812 176.000 0.107 0.000 1.048 258 Q CA -0.292 55.583 55.803 0.120 0.000 0.792 258 Q CB 2.328 31.131 28.738 0.107 0.000 1.280 258 Q HN 0.689 nan 8.270 nan 0.000 0.441 259 L N 0.000 121.277 121.223 0.090 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 0.086 0.000 0.813 259 L CB 0.000 42.122 42.059 0.105 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502