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 3flp_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 V N 2.923 122.838 119.914 0.002 0.000 2.488 2 V HA 0.411 4.531 4.120 0.000 0.000 0.277 2 V C -0.227 175.865 176.094 -0.003 0.000 1.046 2 V CA 0.224 62.521 62.300 -0.005 0.000 0.986 2 V CB 0.765 32.585 31.823 -0.006 0.000 0.989 2 V HN 0.594 nan 8.190 nan 0.000 0.475 3 D N 2.808 123.206 120.400 -0.002 0.000 2.302 3 D HA 0.217 4.857 4.640 0.000 0.000 0.248 3 D C 1.060 177.374 176.300 0.024 0.000 1.094 3 D CA -0.292 53.714 54.000 0.010 0.000 0.897 3 D CB 1.125 41.932 40.800 0.012 0.000 1.200 3 D HN 0.491 nan 8.370 nan 0.000 0.429 4 I N 2.719 123.305 120.570 0.026 0.000 2.530 4 I HA -0.200 3.970 4.170 0.000 0.000 0.257 4 I C 1.823 178.006 176.117 0.110 0.000 1.179 4 I CA 0.962 62.278 61.300 0.028 0.000 1.440 4 I CB 0.056 38.052 38.000 -0.007 0.000 1.087 4 I HN 0.465 nan 8.210 nan 0.000 0.440 5 R N 0.213 120.799 120.500 0.144 0.000 2.280 5 R HA -0.092 4.248 4.340 0.000 0.000 0.207 5 R C 0.904 177.347 176.300 0.239 0.000 1.043 5 R CA 0.847 57.102 56.100 0.258 0.000 1.006 5 R CB -0.062 30.327 30.300 0.148 0.000 0.885 5 R HN 0.370 nan 8.270 nan 0.000 0.467 6 D N -0.095 120.382 120.400 0.128 0.000 2.349 6 D HA 0.034 4.674 4.640 0.000 0.000 0.214 6 D C -0.077 176.288 176.300 0.108 0.000 1.063 6 D CA 0.184 54.209 54.000 0.041 0.000 0.847 6 D CB 0.509 41.270 40.800 -0.065 0.000 0.933 6 D HN -0.090 nan 8.370 nan 0.000 0.513 7 V N 2.033 122.093 119.914 0.243 0.000 2.740 7 V HA 0.018 4.138 4.120 0.000 0.000 0.303 7 V C 0.602 176.984 176.094 0.480 0.000 1.054 7 V CA 0.293 62.752 62.300 0.264 0.000 1.106 7 V CB 0.963 32.878 31.823 0.153 0.000 0.957 7 V HN 0.144 nan 8.190 nan 0.000 0.486 8 K N 4.688 125.306 120.400 0.363 0.000 2.395 8 K HA 0.724 5.044 4.320 0.000 0.000 0.247 8 K C -1.662 175.155 176.600 0.363 0.000 0.973 8 K CA -0.973 55.568 56.287 0.423 0.000 0.828 8 K CB 2.295 35.033 32.500 0.398 0.000 1.272 8 K HN 0.321 nan 8.250 nan 0.000 0.439 9 I N 1.709 122.487 120.570 0.345 0.000 2.465 9 I HA 0.235 4.405 4.170 0.000 0.000 0.291 9 I C -0.675 175.440 176.117 -0.003 0.000 1.014 9 I CA -0.649 60.716 61.300 0.108 0.000 1.093 9 I CB 1.708 39.725 38.000 0.029 0.000 1.267 9 I HN 0.673 nan 8.210 nan 0.000 0.431 10 S N 6.031 121.665 115.700 -0.110 0.000 2.442 10 S HA 0.585 5.055 4.470 0.000 0.000 0.297 10 S C -0.592 173.872 174.600 -0.227 0.000 1.131 10 S CA -0.331 57.840 58.200 -0.049 0.000 1.092 10 S CB 0.551 63.795 63.200 0.073 0.000 0.998 10 S HN 0.256 nan 8.310 nan 0.000 0.478 11 F N 3.932 123.890 119.950 0.013 0.000 2.291 11 F HA 0.351 4.878 4.527 -0.000 0.000 0.368 11 F C -1.699 174.120 175.800 0.031 0.000 1.085 11 F CA -2.106 55.915 58.000 0.036 0.000 1.165 11 F CB 0.705 39.744 39.000 0.065 0.000 1.429 11 F HN 0.412 nan 8.300 nan 0.000 0.503 12 P HA -0.078 nan 4.420 nan 0.000 0.217 12 P C 0.365 177.779 177.300 0.189 0.000 1.162 12 P CA 1.571 64.789 63.100 0.195 0.000 0.901 12 P CB 0.259 32.024 31.700 0.108 0.000 0.793 13 G N -3.777 105.110 108.800 0.144 0.000 2.368 13 G HA2 0.296 4.256 3.960 0.000 0.000 0.301 13 G HA3 0.296 4.256 3.960 0.000 0.000 0.301 13 G C -1.421 173.509 174.900 0.050 0.000 1.640 13 G CA -0.692 44.469 45.100 0.102 0.000 0.941 13 G HN -0.149 nan 8.290 nan 0.000 0.695 14 T N 0.749 115.313 114.554 0.017 0.000 2.859 14 T HA 0.724 5.074 4.350 0.000 0.000 0.281 14 T C -0.202 174.406 174.700 -0.154 0.000 1.005 14 T CA -0.301 61.753 62.100 -0.077 0.000 1.025 14 T CB 1.700 70.548 68.868 -0.033 0.000 0.977 14 T HN 0.708 nan 8.240 nan 0.000 0.458 15 Q N 3.125 122.755 119.800 -0.282 0.000 2.487 15 Q HA 0.138 4.478 4.340 0.000 0.000 0.234 15 Q C -0.927 174.854 176.000 -0.365 0.000 0.828 15 Q CA -0.633 55.023 55.803 -0.246 0.000 0.907 15 Q CB 0.903 29.565 28.738 -0.127 0.000 1.462 15 Q HN 0.683 nan 8.270 nan 0.000 0.442 16 N N 4.959 123.408 118.700 -0.417 0.000 2.138 16 N HA -0.065 4.675 4.740 0.000 0.000 0.271 16 N C -1.615 173.830 175.510 -0.109 0.000 1.272 16 N CA 0.149 53.022 53.050 -0.294 0.000 0.819 16 N CB 0.917 39.421 38.487 0.028 0.000 1.052 16 N HN 0.549 nan 8.380 nan 0.000 0.479 17 P HA 0.079 nan 4.420 nan 0.000 0.257 17 P C -0.273 177.075 177.300 0.081 0.000 1.325 17 P CA 0.275 63.453 63.100 0.130 0.000 0.850 17 P CB 0.147 31.945 31.700 0.164 0.000 1.324 18 K N 1.078 121.361 120.400 -0.194 0.000 2.262 18 K HA 0.295 4.615 4.320 0.000 0.000 0.282 18 K C -1.246 175.160 176.600 -0.322 0.000 1.066 18 K CA -0.549 55.678 56.287 -0.100 0.000 0.901 18 K CB 0.153 32.617 32.500 -0.061 0.000 1.089 18 K HN -0.156 nan 8.250 nan 0.000 0.476 19 F N 6.352 126.411 119.950 0.183 0.000 2.564 19 F HA 0.306 4.833 4.527 -0.000 0.000 0.368 19 F C -2.199 173.740 175.800 0.233 0.000 1.127 19 F CA -2.496 55.607 58.000 0.172 0.000 1.170 19 F CB 1.339 40.453 39.000 0.190 0.000 1.397 19 F HN 0.426 nan 8.300 nan 0.000 0.493 20 P HA 0.050 nan 4.420 nan 0.000 0.264 20 P C -0.569 177.003 177.300 0.452 0.000 1.193 20 P CA 0.780 64.065 63.100 0.308 0.000 0.763 20 P CB 0.360 32.213 31.700 0.254 0.000 0.810 21 H N 1.831 121.046 119.070 0.243 0.000 2.917 21 H HA 0.477 5.033 4.556 0.000 0.000 0.299 21 H C -1.962 173.504 175.328 0.230 0.000 1.418 21 H CA -0.902 55.306 56.048 0.267 0.000 1.138 21 H CB 0.248 29.971 29.762 -0.065 0.000 1.830 21 H HN 0.138 nan 8.280 nan 0.000 0.514 22 L N 1.026 122.366 121.223 0.194 0.000 2.354 22 L HA 0.636 4.976 4.340 0.000 0.000 0.269 22 L C -0.056 176.904 176.870 0.150 0.000 1.005 22 L CA -0.852 54.005 54.840 0.027 0.000 0.819 22 L CB 2.611 44.593 42.059 -0.129 0.000 1.311 22 L HN 0.584 nan 8.230 nan 0.000 0.423 23 R N 1.689 122.254 120.500 0.108 0.000 2.502 23 R HA 0.447 4.787 4.340 0.000 0.000 0.298 23 R C -1.489 174.877 176.300 0.110 0.000 1.018 23 R CA -0.584 55.634 56.100 0.197 0.000 0.899 23 R CB 1.293 31.763 30.300 0.284 0.000 1.181 23 R HN 0.336 nan 8.270 nan 0.000 0.444 24 F N 4.513 124.560 119.950 0.161 0.000 2.538 24 F HA 0.042 4.569 4.527 0.000 0.000 0.371 24 F C 1.818 177.692 175.800 0.122 0.000 1.087 24 F CA -0.100 58.005 58.000 0.174 0.000 1.250 24 F CB 0.764 39.842 39.000 0.130 0.000 1.110 24 F HN 0.450 nan 8.300 nan 0.000 0.570 25 M N 0.775 120.508 119.600 0.221 0.000 2.159 25 M HA -0.143 4.337 4.480 0.000 0.000 0.263 25 M C 0.730 177.112 176.300 0.136 0.000 1.063 25 M CA 1.333 56.714 55.300 0.136 0.000 1.110 25 M CB -0.778 31.866 32.600 0.074 0.000 1.374 25 M HN 0.588 nan 8.290 nan 0.000 0.411 26 Q N 1.608 121.511 119.800 0.172 0.000 2.271 26 Q HA 0.218 4.559 4.340 0.000 0.000 0.258 26 Q C -0.435 175.633 176.000 0.112 0.000 0.936 26 Q CA -0.374 55.501 55.803 0.119 0.000 0.909 26 Q CB 1.514 30.312 28.738 0.101 0.000 1.253 26 Q HN 0.378 nan 8.270 nan 0.000 0.440 27 T N 0.999 115.598 114.554 0.075 0.000 2.860 27 T HA 0.341 4.691 4.350 0.000 0.000 0.299 27 T C 0.500 175.222 174.700 0.036 0.000 1.045 27 T CA -0.668 61.465 62.100 0.056 0.000 1.071 27 T CB 0.463 69.357 68.868 0.043 0.000 0.985 27 T HN 0.516 nan 8.240 nan 0.000 0.537 28 L N 2.607 123.843 121.223 0.023 0.000 2.453 28 L HA 0.425 4.765 4.340 0.000 0.000 0.261 28 L C -1.567 175.311 176.870 0.013 0.000 1.179 28 L CA -2.241 52.605 54.840 0.009 0.000 0.813 28 L CB 0.285 42.346 42.059 0.003 0.000 1.110 28 L HN 0.579 nan 8.230 nan 0.000 0.466 29 P HA 0.215 nan 4.420 nan 0.000 0.284 29 P C -1.107 176.201 177.300 0.014 0.000 1.292 29 P CA -0.594 62.514 63.100 0.012 0.000 0.800 29 P CB 0.846 32.552 31.700 0.011 0.000 1.188 30 A N 0.161 122.989 122.820 0.014 0.000 2.462 30 A HA 0.481 4.801 4.320 0.000 0.000 0.243 30 A C 0.306 177.902 177.584 0.021 0.000 1.076 30 A CA -0.066 51.979 52.037 0.014 0.000 0.773 30 A CB -0.528 18.477 19.000 0.008 0.000 1.010 30 A HN 0.442 nan 8.150 nan 0.000 0.493 31 V N 0.483 120.420 119.914 0.037 0.000 3.007 31 V HA 0.775 4.895 4.120 0.000 0.000 0.311 31 V C 0.253 176.413 176.094 0.109 0.000 1.120 31 V CA -0.637 61.700 62.300 0.063 0.000 0.980 31 V CB 1.823 33.689 31.823 0.072 0.000 1.033 31 V HN 1.059 nan 8.190 nan 0.000 0.429 32 R N 1.109 121.651 120.500 0.070 0.000 2.437 32 R HA 0.551 4.892 4.340 0.000 0.000 0.257 32 R C 0.158 176.368 176.300 -0.150 0.000 0.927 32 R CA -0.385 55.731 56.100 0.026 0.000 1.078 32 R CB 0.570 30.847 30.300 -0.038 0.000 1.161 32 R HN 0.807 nan 8.270 nan 0.000 0.529 33 Q N 0.606 120.394 119.800 -0.021 0.000 2.418 33 Q HA 0.539 4.879 4.340 0.000 0.000 0.282 33 Q C -2.087 174.007 176.000 0.157 0.000 1.044 33 Q CA -1.083 54.663 55.803 -0.094 0.000 0.813 33 Q CB 2.850 31.508 28.738 -0.133 0.000 1.428 33 Q HN 0.041 nan 8.270 nan 0.000 0.402 34 L N 0.371 121.746 121.223 0.253 0.000 2.565 34 L HA 0.530 4.870 4.340 0.000 0.000 0.261 34 L C -1.613 175.342 176.870 0.142 0.000 0.932 34 L CA 0.157 55.061 54.840 0.105 0.000 0.878 34 L CB 2.800 44.737 42.059 -0.203 0.000 1.333 34 L HN 0.654 nan 8.230 nan 0.000 0.409 35 T N 3.413 118.032 114.554 0.108 0.000 2.840 35 T HA 0.670 5.020 4.350 0.000 0.000 0.287 35 T C -1.087 173.684 174.700 0.118 0.000 0.991 35 T CA -0.397 61.806 62.100 0.171 0.000 0.964 35 T CB 1.526 70.504 68.868 0.183 0.000 0.954 35 T HN 0.257 nan 8.240 nan 0.000 0.438 36 V N 3.231 123.170 119.914 0.041 0.000 2.378 36 V HA 0.447 4.567 4.120 0.000 0.000 0.288 36 V C -0.172 175.925 176.094 0.006 0.000 1.016 36 V CA -0.712 61.505 62.300 -0.140 0.000 0.840 36 V CB 1.066 32.605 31.823 -0.474 0.000 0.994 36 V HN 1.014 nan 8.190 nan 0.000 0.431 37 c N 5.432 124.054 118.600 0.037 0.000 2.561 37 c HA 0.956 5.526 4.570 0.000 0.000 0.319 37 c C -0.292 173.728 174.090 -0.117 0.000 1.198 37 c CA -0.479 55.873 56.329 0.038 0.000 1.665 37 c CB 1.570 44.260 42.510 0.301 0.000 2.258 37 c HN 0.965 nan 8.230 nan 0.000 0.493 38 Q N 1.771 121.379 119.800 -0.321 0.000 2.702 38 Q HA 0.412 4.753 4.340 0.000 0.000 0.289 38 Q C -2.012 173.765 176.000 -0.372 0.000 0.923 38 Q CA -0.758 54.857 55.803 -0.312 0.000 0.787 38 Q CB 1.113 29.678 28.738 -0.287 0.000 1.476 38 Q HN 0.793 nan 8.270 nan 0.000 0.402 39 R N 1.240 121.640 120.500 -0.167 0.000 2.294 39 R HA 0.734 5.074 4.340 0.000 0.000 0.319 39 R C -0.067 176.401 176.300 0.281 0.000 0.984 39 R CA -0.339 55.794 56.100 0.054 0.000 0.861 39 R CB 0.955 31.250 30.300 -0.009 0.000 1.104 39 R HN 0.651 nan 8.270 nan 0.000 0.451 40 I N -1.518 119.284 120.570 0.385 0.000 2.730 40 I HA 0.515 4.685 4.170 0.000 0.000 0.298 40 I C -0.961 175.315 176.117 0.266 0.000 1.089 40 I CA -1.008 60.494 61.300 0.337 0.000 1.041 40 I CB 2.420 40.473 38.000 0.088 0.000 1.235 40 I HN 0.429 nan 8.210 nan 0.000 0.423 41 K N 6.472 126.818 120.400 -0.090 0.000 2.575 41 K HA 0.511 4.831 4.320 0.000 0.000 0.236 41 K C -2.788 173.671 176.600 -0.235 0.000 0.976 41 K CA -1.730 54.337 56.287 -0.366 0.000 0.985 41 K CB 1.715 33.550 32.500 -1.108 0.000 1.198 41 K HN 0.434 nan 8.250 nan 0.000 0.464 42 P HA 0.055 nan 4.420 nan 0.000 0.275 42 P C -0.280 176.927 177.300 -0.156 0.000 1.227 42 P CA -0.336 62.631 63.100 -0.222 0.000 0.781 42 P CB 0.527 32.239 31.700 0.020 0.000 0.906 43 F N 0.802 120.420 119.950 -0.552 0.000 2.731 43 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 43 F C 1.240 176.911 175.800 -0.216 0.000 1.106 43 F CA 0.221 58.018 58.000 -0.339 0.000 1.329 43 F CB -0.779 38.038 39.000 -0.305 0.000 1.100 43 F HN 0.458 nan 8.300 nan 0.000 0.592 44 H N -4.147 114.907 119.070 -0.027 0.000 2.961 44 H HA 0.545 5.101 4.556 0.000 0.000 0.371 44 H C 0.611 175.939 175.328 0.001 0.000 1.190 44 H CA -1.143 54.892 56.048 -0.021 0.000 1.138 44 H CB 0.786 30.525 29.762 -0.040 0.000 1.816 44 H HN -0.238 nan 8.280 nan 0.000 0.551 45 R N 0.362 120.988 120.500 0.209 0.000 2.119 45 R HA -0.013 4.327 4.340 0.000 0.000 0.222 45 R C 0.234 176.674 176.300 0.234 0.000 1.088 45 R CA 0.587 56.789 56.100 0.170 0.000 0.984 45 R CB -0.092 30.269 30.300 0.103 0.000 0.884 45 R HN 0.785 nan 8.270 nan 0.000 0.447 46 N N 1.311 120.146 118.700 0.225 0.000 2.415 46 N HA -0.047 4.693 4.740 0.000 0.000 0.248 46 N C -0.503 175.148 175.510 0.235 0.000 1.271 46 N CA 0.219 53.339 53.050 0.117 0.000 0.913 46 N CB 0.274 38.734 38.487 -0.045 0.000 1.129 46 N HN -0.229 nan 8.380 nan 0.000 0.444 47 T N 0.059 114.690 114.554 0.127 0.000 2.933 47 T HA 0.356 4.706 4.350 0.000 0.000 0.306 47 T C 0.629 175.462 174.700 0.220 0.000 1.045 47 T CA 0.195 62.397 62.100 0.169 0.000 1.143 47 T CB 0.143 69.049 68.868 0.062 0.000 1.003 47 T HN 0.703 nan 8.240 nan 0.000 0.540 48 G N 1.556 110.496 108.800 0.233 0.000 2.719 48 G HA2 0.552 4.512 3.960 0.000 0.000 0.298 48 G HA3 0.552 4.512 3.960 0.000 0.000 0.298 48 G C -1.866 173.069 174.900 0.058 0.000 1.411 48 G CA -0.773 44.541 45.100 0.355 0.000 0.991 48 G HN 0.564 nan 8.290 nan 0.000 0.509 49 Y N 1.571 121.985 120.300 0.190 0.000 2.326 49 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 49 Y C 1.345 177.207 175.900 -0.063 0.000 1.023 49 Y CA -0.638 57.487 58.100 0.041 0.000 1.143 49 Y CB 1.658 40.135 38.460 0.029 0.000 1.183 49 Y HN 0.386 nan 8.280 nan 0.000 0.485 50 I N 1.389 121.871 120.570 -0.146 0.000 2.499 50 I HA -0.046 4.125 4.170 0.000 0.000 0.243 50 I C 0.087 176.135 176.117 -0.114 0.000 1.085 50 I CA 0.549 61.646 61.300 -0.338 0.000 1.422 50 I CB 0.251 37.878 38.000 -0.623 0.000 1.165 50 I HN 0.368 nan 8.210 nan 0.000 0.440 51 F N 1.654 121.501 119.950 -0.173 0.000 2.388 51 F HA 0.434 4.961 4.527 0.000 0.000 0.358 51 F C 0.086 175.903 175.800 0.028 0.000 1.122 51 F CA -0.491 57.473 58.000 -0.060 0.000 1.056 51 F CB 1.211 40.178 39.000 -0.055 0.000 1.155 51 F HN -0.246 nan 8.300 nan 0.000 0.461 52 S N 6.545 122.099 115.700 -0.244 0.000 2.552 52 S HA 0.545 5.015 4.470 0.000 0.000 0.314 52 S C -1.253 173.213 174.600 -0.223 0.000 1.099 52 S CA -0.540 57.593 58.200 -0.112 0.000 1.070 52 S CB 0.814 63.985 63.200 -0.048 0.000 0.998 52 S HN 0.837 nan 8.310 nan 0.000 0.474 53 C N 5.273 124.546 119.300 -0.046 0.000 2.369 53 C HA 0.926 5.386 4.460 0.000 0.000 0.322 53 C C -0.019 174.984 174.990 0.022 0.000 1.258 53 C CA -0.063 58.941 59.018 -0.024 0.000 1.487 53 C CB -0.320 27.484 27.740 0.108 0.000 2.165 53 C HN 1.066 nan 8.230 nan 0.000 0.483 54 A N 4.383 127.206 122.820 0.005 0.000 2.475 54 A HA 0.923 5.243 4.320 0.000 0.000 0.301 54 A C -0.110 177.482 177.584 0.013 0.000 1.059 54 A CA -0.193 51.848 52.037 0.008 0.000 0.710 54 A CB 1.624 20.617 19.000 -0.011 0.000 1.288 54 A HN 1.150 nan 8.150 nan 0.000 0.408 55 T N -1.548 113.016 114.554 0.016 0.000 2.940 55 T HA 0.540 4.890 4.350 0.000 0.000 0.288 55 T C 1.363 176.066 174.700 0.006 0.000 1.045 55 T CA 0.153 62.263 62.100 0.017 0.000 1.018 55 T CB 1.125 70.011 68.868 0.031 0.000 1.151 55 T HN 1.382 nan 8.240 nan 0.000 0.529 56 S N 1.405 117.107 115.700 0.005 0.000 2.387 56 S HA -0.235 4.235 4.470 0.000 0.000 0.230 56 S C 1.602 176.199 174.600 -0.005 0.000 1.035 56 S CA 1.540 59.738 58.200 -0.003 0.000 1.014 56 S CB -0.950 62.250 63.200 -0.001 0.000 0.836 56 S HN 0.906 nan 8.310 nan 0.000 0.466 57 N N 0.671 119.374 118.700 0.005 0.000 2.353 57 N HA 0.055 4.795 4.740 0.000 0.000 0.185 57 N C 0.281 175.793 175.510 0.003 0.000 1.098 57 N CA 0.249 53.302 53.050 0.005 0.000 0.872 57 N CB -0.014 38.482 38.487 0.015 0.000 0.970 57 N HN 0.538 nan 8.380 nan 0.000 0.467 58 Q N 1.428 121.231 119.800 0.005 0.000 2.709 58 Q HA 0.125 4.465 4.340 0.000 0.000 0.232 58 Q C -0.538 175.456 176.000 -0.009 0.000 0.856 58 Q CA -0.472 55.330 55.803 -0.001 0.000 0.788 58 Q CB 0.886 29.636 28.738 0.020 0.000 1.386 58 Q HN 0.156 nan 8.270 nan 0.000 0.453 59 D N 1.775 122.157 120.400 -0.029 0.000 2.310 59 D HA -0.085 4.555 4.640 0.000 0.000 0.212 59 D C -0.403 175.872 176.300 -0.042 0.000 0.965 59 D CA 0.464 54.441 54.000 -0.039 0.000 0.879 59 D CB 0.335 41.099 40.800 -0.059 0.000 0.921 59 D HN 0.348 nan 8.370 nan 0.000 0.510 60 N N 0.690 119.362 118.700 -0.046 0.000 2.761 60 N HA 0.074 4.814 4.740 0.000 0.000 0.317 60 N C 1.038 176.523 175.510 -0.043 0.000 1.546 60 N CA -0.271 52.744 53.050 -0.059 0.000 1.015 60 N CB 0.979 39.413 38.487 -0.089 0.000 1.343 60 N HN 0.082 nan 8.380 nan 0.000 0.504 61 Q N -0.362 119.446 119.800 0.014 0.000 2.046 61 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 61 Q C -0.305 175.751 176.000 0.094 0.000 0.975 61 Q CA 1.082 56.927 55.803 0.069 0.000 0.836 61 Q CB 0.229 29.038 28.738 0.117 0.000 0.896 61 Q HN 0.421 nan 8.270 nan 0.000 0.428 62 F N -0.154 119.753 119.950 -0.072 0.000 2.651 62 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 62 F C -1.659 174.149 175.800 0.014 0.000 1.186 62 F CA -0.801 57.145 58.000 -0.090 0.000 1.046 62 F CB 1.124 40.090 39.000 -0.057 0.000 1.296 62 F HN -0.190 nan 8.300 nan 0.000 0.497 63 I N 4.619 125.038 120.570 -0.252 0.000 2.571 63 I HA 0.441 4.611 4.170 0.000 0.000 0.289 63 I C -0.529 175.474 176.117 -0.190 0.000 1.115 63 I CA -0.875 60.399 61.300 -0.043 0.000 1.045 63 I CB 2.329 40.354 38.000 0.041 0.000 1.238 63 I HN 0.589 nan 8.210 nan 0.000 0.424 64 T N 1.657 116.142 114.554 -0.114 0.000 2.929 64 T HA 0.856 5.206 4.350 0.000 0.000 0.284 64 T C -0.072 174.488 174.700 -0.234 0.000 1.014 64 T CA -0.538 61.339 62.100 -0.372 0.000 1.051 64 T CB 1.871 70.332 68.868 -0.679 0.000 1.028 64 T HN 0.820 nan 8.240 nan 0.000 0.485 65 S N 1.329 116.872 115.700 -0.261 0.000 2.643 65 S HA 0.791 5.261 4.470 0.000 0.000 0.270 65 S C -0.941 173.627 174.600 -0.054 0.000 1.166 65 S CA -1.114 56.917 58.200 -0.282 0.000 0.815 65 S CB 1.452 64.274 63.200 -0.630 0.000 1.139 65 S HN 1.443 nan 8.310 nan 0.000 0.472 66 M N -0.147 119.461 119.600 0.014 0.000 2.773 66 M HA 0.887 5.367 4.480 0.000 0.000 0.270 66 M C -2.078 174.340 176.300 0.196 0.000 1.238 66 M CA -0.971 54.381 55.300 0.087 0.000 0.832 66 M CB 1.865 34.484 32.600 0.032 0.000 1.672 66 M HN 1.285 nan 8.290 nan 0.000 0.480 67 Y N -1.667 118.653 120.300 0.034 0.000 2.662 67 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 67 Y C -2.506 173.373 175.900 -0.035 0.000 1.185 67 Y CA -1.420 56.682 58.100 0.004 0.000 1.074 67 Y CB 0.705 39.127 38.460 -0.062 0.000 1.330 67 Y HN 0.601 nan 8.280 nan 0.000 0.458 68 V N 3.627 123.669 119.914 0.213 0.000 2.417 68 V HA 0.406 4.526 4.120 0.000 0.000 0.291 68 V C -0.062 176.143 176.094 0.185 0.000 1.024 68 V CA -1.125 61.220 62.300 0.074 0.000 0.861 68 V CB 1.299 33.143 31.823 0.035 0.000 0.985 68 V HN 0.769 nan 8.190 nan 0.000 0.436 69 K N 1.887 122.349 120.400 0.103 0.000 2.187 69 K HA 0.174 4.494 4.320 0.000 0.000 0.247 69 K C 1.449 178.087 176.600 0.064 0.000 1.019 69 K CA 0.010 56.376 56.287 0.132 0.000 0.893 69 K CB 0.320 32.859 32.500 0.066 0.000 1.025 69 K HN 0.609 nan 8.250 nan 0.000 0.500 70 S N 1.283 117.010 115.700 0.045 0.000 2.383 70 S HA -0.151 4.319 4.470 0.000 0.000 0.229 70 S C 1.163 175.773 174.600 0.015 0.000 1.030 70 S CA 2.073 60.286 58.200 0.022 0.000 1.002 70 S CB -0.366 62.841 63.200 0.011 0.000 0.829 70 S HN 0.717 nan 8.310 nan 0.000 0.467 71 D N -0.679 119.728 120.400 0.012 0.000 2.336 71 D HA 0.201 4.841 4.640 0.000 0.000 0.229 71 D C 1.265 177.567 176.300 0.002 0.000 1.061 71 D CA 0.876 54.879 54.000 0.006 0.000 0.875 71 D CB -0.765 40.036 40.800 0.002 0.000 0.904 71 D HN 0.504 nan 8.370 nan 0.000 0.525 72 G N -0.522 108.280 108.800 0.002 0.000 2.176 72 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 72 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 72 G C 0.384 175.263 174.900 -0.035 0.000 0.979 72 G CA 0.275 45.371 45.100 -0.007 0.000 0.641 72 G HN 0.454 nan 8.290 nan 0.000 0.530 73 T N 1.322 115.852 114.554 -0.040 0.000 2.901 73 T HA 0.458 4.808 4.350 0.000 0.000 0.301 73 T C 0.398 175.022 174.700 -0.128 0.000 1.012 73 T CA 0.053 62.110 62.100 -0.073 0.000 1.135 73 T CB 1.742 70.573 68.868 -0.061 0.000 0.936 73 T HN 0.673 nan 8.240 nan 0.000 0.539 74 L N 4.015 125.142 121.223 -0.160 0.000 2.331 74 L HA 0.435 4.775 4.340 0.000 0.000 0.278 74 L C -0.218 176.496 176.870 -0.260 0.000 1.106 74 L CA -0.024 54.687 54.840 -0.214 0.000 0.824 74 L CB 0.373 42.303 42.059 -0.215 0.000 1.142 74 L HN 0.466 nan 8.230 nan 0.000 0.443 75 N N 4.380 122.838 118.700 -0.403 0.000 2.399 75 N HA 0.552 5.292 4.740 0.000 0.000 0.280 75 N C -1.550 173.805 175.510 -0.258 0.000 1.008 75 N CA -0.290 52.478 53.050 -0.470 0.000 0.894 75 N CB 1.488 39.303 38.487 -1.119 0.000 1.273 75 N HN 0.554 nan 8.380 nan 0.000 0.486 76 L N 1.429 122.605 121.223 -0.079 0.000 2.296 76 L HA 0.738 5.078 4.340 0.000 0.000 0.286 76 L C 0.802 177.727 176.870 0.091 0.000 1.023 76 L CA -0.856 53.986 54.840 0.004 0.000 0.812 76 L CB 1.688 43.632 42.059 -0.192 0.000 1.223 76 L HN 0.499 nan 8.230 nan 0.000 0.421 77 G N 2.726 111.581 108.800 0.091 0.000 2.473 77 G HA2 0.715 4.675 3.960 0.000 0.000 0.321 77 G HA3 0.715 4.675 3.960 0.000 0.000 0.321 77 G C -1.834 172.955 174.900 -0.185 0.000 1.200 77 G CA -0.414 44.464 45.100 -0.370 0.000 0.963 77 G HN 0.356 nan 8.290 nan 0.000 0.483 78 L N -0.324 120.721 121.223 -0.296 0.000 2.445 78 L HA 0.707 5.048 4.340 0.000 0.000 0.262 78 L C -0.739 175.935 176.870 -0.328 0.000 0.974 78 L CA -0.653 54.013 54.840 -0.291 0.000 0.822 78 L CB 2.472 44.416 42.059 -0.191 0.000 1.339 78 L HN 0.632 nan 8.230 nan 0.000 0.409 79 Q N 3.295 122.866 119.800 -0.381 0.000 2.304 79 Q HA 0.769 5.109 4.340 0.000 0.000 0.270 79 Q C -2.182 173.574 176.000 -0.406 0.000 1.035 79 Q CA -0.699 54.927 55.803 -0.294 0.000 0.781 79 Q CB 2.327 30.969 28.738 -0.160 0.000 1.261 79 Q HN 0.595 nan 8.270 nan 0.000 0.444 80 V N 4.252 123.954 119.914 -0.352 0.000 2.588 80 V HA 0.329 4.449 4.120 0.000 0.000 0.304 80 V C -0.109 175.797 176.094 -0.313 0.000 1.042 80 V CA -0.746 61.320 62.300 -0.390 0.000 0.877 80 V CB 1.558 33.066 31.823 -0.524 0.000 0.996 80 V HN 1.047 nan 8.190 nan 0.000 0.425 81 N N 3.951 122.460 118.700 -0.319 0.000 2.705 81 N HA -0.252 4.488 4.740 0.000 0.000 0.255 81 N C 0.690 176.066 175.510 -0.223 0.000 1.008 81 N CA 1.490 54.314 53.050 -0.376 0.000 0.742 81 N CB -0.786 37.169 38.487 -0.886 0.000 0.906 81 N HN 1.915 nan 8.380 nan 0.000 0.541 82 A N -1.674 121.053 122.820 -0.154 0.000 2.826 82 A HA -0.252 4.068 4.320 0.000 0.000 0.274 82 A C 1.081 178.605 177.584 -0.100 0.000 1.443 82 A CA 1.725 53.696 52.037 -0.111 0.000 0.833 82 A CB -2.416 16.533 19.000 -0.086 0.000 1.023 82 A HN 1.895 nan 8.150 nan 0.000 0.600 83 S N 0.107 115.735 115.700 -0.119 0.000 2.641 83 S HA 0.650 5.120 4.470 0.000 0.000 0.261 83 S C 0.700 175.259 174.600 -0.068 0.000 1.257 83 S CA 0.273 58.421 58.200 -0.087 0.000 0.983 83 S CB 0.821 63.966 63.200 -0.092 0.000 0.990 83 S HN 2.058 nan 8.310 nan 0.000 0.572 84 S N 0.669 116.343 115.700 -0.044 0.000 2.614 84 S HA 0.286 4.756 4.470 0.000 0.000 0.265 84 S C -0.121 174.449 174.600 -0.051 0.000 1.303 84 S CA -0.908 57.279 58.200 -0.022 0.000 1.000 84 S CB -0.254 62.949 63.200 0.005 0.000 0.935 84 S HN 0.701 nan 8.310 nan 0.000 0.551 85 N N 2.114 120.791 118.700 -0.037 0.000 2.475 85 N HA 0.154 4.894 4.740 0.000 0.000 0.267 85 N C -0.618 174.748 175.510 -0.241 0.000 1.169 85 N CA 0.025 52.972 53.050 -0.173 0.000 0.947 85 N CB 0.481 38.873 38.487 -0.158 0.000 1.061 85 N HN 0.503 nan 8.380 nan 0.000 0.466 86 K N 2.961 123.172 120.400 -0.315 0.000 2.213 86 K HA 0.307 4.627 4.320 0.000 0.000 0.270 86 K C -0.637 175.757 176.600 -0.344 0.000 1.002 86 K CA -0.414 55.752 56.287 -0.202 0.000 0.868 86 K CB 0.772 33.207 32.500 -0.107 0.000 1.093 86 K HN 0.402 nan 8.250 nan 0.000 0.454 87 Y N 1.741 122.049 120.300 0.014 0.000 2.409 87 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 87 Y C 0.334 176.206 175.900 -0.048 0.000 1.033 87 Y CA -0.811 57.281 58.100 -0.013 0.000 1.094 87 Y CB 1.589 40.067 38.460 0.029 0.000 1.210 87 Y HN 0.343 nan 8.280 nan 0.000 0.456 88 I N 1.981 122.595 120.570 0.073 0.000 2.466 88 I HA 0.241 4.411 4.170 0.000 0.000 0.289 88 I C -0.386 175.696 176.117 -0.058 0.000 1.026 88 I CA -0.735 60.554 61.300 -0.017 0.000 1.078 88 I CB 1.999 39.950 38.000 -0.081 0.000 1.249 88 I HN 0.479 nan 8.210 nan 0.000 0.429 89 S N 4.637 120.298 115.700 -0.064 0.000 2.565 89 S HA 0.381 4.851 4.470 0.000 0.000 0.274 89 S C -0.496 174.044 174.600 -0.099 0.000 1.309 89 S CA -0.278 57.863 58.200 -0.097 0.000 1.043 89 S CB 0.426 63.582 63.200 -0.073 0.000 0.939 89 S HN 0.677 nan 8.310 nan 0.000 0.504 90 c N 6.328 124.862 118.600 -0.110 0.000 2.351 90 c HA 0.527 5.097 4.570 0.000 0.000 0.326 90 c C -1.879 172.170 174.090 -0.068 0.000 1.272 90 c CA -1.407 54.867 56.329 -0.091 0.000 1.650 90 c CB 1.316 43.769 42.510 -0.096 0.000 2.257 90 c HN 0.708 nan 8.230 nan 0.000 0.505 91 P HA 0.212 nan 4.420 nan 0.000 0.232 91 P C -0.538 176.756 177.300 -0.009 0.000 1.738 91 P CA 0.803 63.888 63.100 -0.025 0.000 0.948 91 P CB -0.069 31.621 31.700 -0.017 0.000 1.943 92 I N -0.698 119.860 120.570 -0.020 0.000 2.644 92 I HA 0.263 4.433 4.170 0.000 0.000 0.291 92 I C -0.679 175.422 176.117 -0.026 0.000 1.180 92 I CA -0.949 60.353 61.300 0.003 0.000 1.040 92 I CB 2.862 40.880 38.000 0.031 0.000 1.255 92 I HN -0.168 nan 8.210 nan 0.000 0.422 93 E N 7.213 127.420 120.200 0.012 0.000 2.259 93 E HA 0.297 4.647 4.350 0.000 0.000 0.281 93 E C -0.753 175.844 176.600 -0.005 0.000 1.037 93 E CA -0.525 55.877 56.400 0.002 0.000 0.854 93 E CB 1.350 31.070 29.700 0.034 0.000 1.051 93 E HN 0.329 nan 8.360 nan 0.000 0.409 94 I N 3.532 124.051 120.570 -0.086 0.000 2.365 94 I HA 0.118 4.288 4.170 0.000 0.000 0.291 94 I C 0.264 176.399 176.117 0.030 0.000 1.004 94 I CA -0.346 60.856 61.300 -0.162 0.000 1.311 94 I CB 1.067 38.889 38.000 -0.297 0.000 1.401 94 I HN 0.372 nan 8.210 nan 0.000 0.491 95 E N 6.811 127.129 120.200 0.197 0.000 2.114 95 E HA 0.373 4.723 4.350 0.000 0.000 0.266 95 E C -0.354 176.356 176.600 0.183 0.000 0.896 95 E CA -0.780 55.720 56.400 0.168 0.000 0.750 95 E CB 1.717 31.521 29.700 0.173 0.000 1.121 95 E HN 0.415 nan 8.360 nan 0.000 0.413 96 L N 1.333 122.619 121.223 0.105 0.000 2.559 96 L HA 0.082 4.423 4.340 0.000 0.000 0.282 96 L C 1.493 178.422 176.870 0.098 0.000 1.232 96 L CA 0.970 55.869 54.840 0.098 0.000 0.885 96 L CB 0.001 42.095 42.059 0.059 0.000 1.131 96 L HN 0.912 nan 8.230 nan 0.000 0.498 97 G N 1.283 110.156 108.800 0.120 0.000 2.194 97 G HA2 -0.180 3.780 3.960 0.000 0.000 0.236 97 G HA3 -0.180 3.780 3.960 0.000 0.000 0.236 97 G C 0.174 175.061 174.900 -0.021 0.000 0.987 97 G CA -0.471 44.671 45.100 0.070 0.000 0.635 97 G HN 0.505 nan 8.290 nan 0.000 0.520 98 Q N -0.824 118.994 119.800 0.030 0.000 2.257 98 Q HA 0.574 4.914 4.340 0.000 0.000 0.262 98 Q C -0.347 175.537 176.000 -0.192 0.000 0.997 98 Q CA -0.713 55.050 55.803 -0.067 0.000 0.873 98 Q CB 1.078 29.798 28.738 -0.030 0.000 1.312 98 Q HN 0.388 nan 8.270 nan 0.000 0.450 99 W N 1.321 122.485 121.300 -0.228 0.000 2.261 99 W HA 0.352 5.012 4.660 0.000 0.000 0.323 99 W C -0.482 175.697 176.519 -0.566 0.000 1.243 99 W CA 0.019 57.246 57.345 -0.197 0.000 1.210 99 W CB 0.622 30.034 29.460 -0.081 0.000 1.149 99 W HN 0.425 nan 8.180 nan 0.000 0.562 100 Y N 0.762 121.290 120.300 0.381 0.000 2.544 100 Y HA 0.187 4.737 4.550 0.000 0.000 0.342 100 Y C -0.249 175.786 175.900 0.224 0.000 1.062 100 Y CA -1.361 56.883 58.100 0.241 0.000 1.023 100 Y CB 1.551 40.101 38.460 0.150 0.000 1.308 100 Y HN 0.304 nan 8.280 nan 0.000 0.457 101 H N 2.421 121.638 119.070 0.246 0.000 2.488 101 H HA 0.703 5.259 4.556 0.000 0.000 0.322 101 H C -1.559 173.859 175.328 0.151 0.000 1.078 101 H CA -0.287 55.853 56.048 0.153 0.000 1.260 101 H CB 1.239 31.052 29.762 0.084 0.000 1.425 101 H HN 0.523 nan 8.280 nan 0.000 0.471 102 V N 5.031 124.783 119.914 -0.270 0.000 2.735 102 V HA 0.299 4.419 4.120 0.000 0.000 0.310 102 V C -0.448 175.582 176.094 -0.106 0.000 1.061 102 V CA -0.652 61.602 62.300 -0.078 0.000 0.913 102 V CB 1.943 33.751 31.823 -0.025 0.000 1.005 102 V HN 0.888 nan 8.190 nan 0.000 0.428 103 c N 3.690 122.341 118.600 0.084 0.000 2.686 103 c HA 0.716 5.286 4.570 0.000 0.000 0.318 103 c C -1.096 173.114 174.090 0.200 0.000 1.160 103 c CA -0.455 55.974 56.329 0.166 0.000 1.396 103 c CB 1.155 43.774 42.510 0.182 0.000 1.924 103 c HN 1.015 nan 8.230 nan 0.000 0.471 104 H N 2.322 121.460 119.070 0.113 0.000 2.481 104 H HA 0.607 5.163 4.556 0.000 0.000 0.333 104 H C -0.474 174.989 175.328 0.225 0.000 1.066 104 H CA -0.206 55.934 56.048 0.153 0.000 1.209 104 H CB 1.604 31.428 29.762 0.104 0.000 1.445 104 H HN 0.441 nan 8.280 nan 0.000 0.488 105 V N 3.947 124.065 119.914 0.340 0.000 2.384 105 V HA 0.210 4.330 4.120 0.000 0.000 0.287 105 V C -0.878 175.435 176.094 0.366 0.000 1.020 105 V CA -0.843 61.639 62.300 0.304 0.000 0.850 105 V CB 0.991 32.968 31.823 0.256 0.000 0.987 105 V HN 0.763 nan 8.190 nan 0.000 0.436 106 W N 4.389 125.812 121.300 0.205 0.000 2.883 106 W HA 0.706 5.366 4.660 0.000 0.000 0.335 106 W C -0.483 176.124 176.519 0.146 0.000 1.083 106 W CA -0.555 56.916 57.345 0.211 0.000 1.233 106 W CB 2.091 31.794 29.460 0.405 0.000 1.412 106 W HN 0.481 nan 8.180 nan 0.000 0.490 107 S N 3.533 118.664 115.700 -0.947 0.000 2.756 107 S HA 0.434 4.904 4.470 0.000 0.000 0.303 107 S C 0.592 174.427 174.600 -1.276 0.000 1.135 107 S CA -0.001 57.616 58.200 -0.973 0.000 1.066 107 S CB 0.869 63.822 63.200 -0.413 0.000 1.008 107 S HN 0.901 nan 8.310 nan 0.000 0.482 108 G N 2.857 110.745 108.800 -1.520 0.000 2.712 108 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 108 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 108 G C 1.124 175.869 174.900 -0.258 0.000 1.142 108 G CA 0.686 45.393 45.100 -0.655 0.000 0.789 108 G HN 0.636 nan 8.290 nan 0.000 0.535 109 V N 2.210 121.948 119.914 -0.293 0.000 2.358 109 V HA -0.105 4.015 4.120 0.000 0.000 0.246 109 V C 2.260 178.291 176.094 -0.106 0.000 1.047 109 V CA 2.212 64.422 62.300 -0.150 0.000 1.035 109 V CB -0.229 31.511 31.823 -0.139 0.000 0.658 109 V HN 0.613 nan 8.190 nan 0.000 0.452 110 D N -1.051 119.269 120.400 -0.133 0.000 2.469 110 D HA 0.196 4.836 4.640 0.000 0.000 0.213 110 D C 1.491 177.759 176.300 -0.054 0.000 1.135 110 D CA 0.669 54.623 54.000 -0.076 0.000 0.834 110 D CB 0.363 41.121 40.800 -0.069 0.000 1.009 110 D HN 0.473 nan 8.370 nan 0.000 0.507 111 G N 1.367 110.116 108.800 -0.084 0.000 2.176 111 G HA2 -0.347 3.613 3.960 0.000 0.000 0.252 111 G HA3 -0.347 3.613 3.960 0.000 0.000 0.252 111 G C 0.107 175.023 174.900 0.027 0.000 1.024 111 G CA 0.245 45.354 45.100 0.015 0.000 0.755 111 G HN 0.640 nan 8.290 nan 0.000 0.507 112 R N -0.354 120.116 120.500 -0.050 0.000 2.368 112 R HA 0.738 5.078 4.340 0.000 0.000 0.302 112 R C 0.237 176.567 176.300 0.050 0.000 1.002 112 R CA -0.818 55.281 56.100 -0.001 0.000 0.929 112 R CB 0.575 30.860 30.300 -0.025 0.000 1.073 112 R HN 0.315 nan 8.270 nan 0.000 0.464 113 M N 3.742 123.405 119.600 0.104 0.000 2.383 113 M HA 0.616 5.096 4.480 0.000 0.000 0.325 113 M C -1.798 174.541 176.300 0.065 0.000 1.092 113 M CA -0.473 54.920 55.300 0.156 0.000 0.961 113 M CB 2.140 34.837 32.600 0.162 0.000 1.672 113 M HN 0.788 nan 8.290 nan 0.000 0.438 114 A N 3.982 126.845 122.820 0.072 0.000 2.488 114 A HA 0.740 5.061 4.320 0.000 0.000 0.298 114 A C -1.437 176.107 177.584 -0.067 0.000 1.044 114 A CA -0.616 51.399 52.037 -0.037 0.000 0.693 114 A CB 1.570 20.581 19.000 0.017 0.000 1.272 114 A HN 0.996 nan 8.150 nan 0.000 0.402 115 V N -0.784 118.953 119.914 -0.295 0.000 2.914 115 V HA 0.945 5.065 4.120 0.000 0.000 0.314 115 V C -1.343 174.476 176.094 -0.457 0.000 1.084 115 V CA -0.981 61.147 62.300 -0.286 0.000 0.963 115 V CB 1.418 33.002 31.823 -0.398 0.000 1.025 115 V HN 0.808 nan 8.190 nan 0.000 0.432 116 Y N 1.204 121.443 120.300 -0.100 0.000 2.477 116 Y HA 0.871 5.421 4.550 0.000 0.000 0.347 116 Y C 0.232 176.132 175.900 0.001 0.000 0.981 116 Y CA -0.446 57.637 58.100 -0.028 0.000 1.033 116 Y CB 2.448 40.918 38.460 0.016 0.000 1.245 116 Y HN 1.086 nan 8.280 nan 0.000 0.455 117 A N 2.329 125.243 122.820 0.157 0.000 2.319 117 A HA 0.614 4.934 4.320 0.000 0.000 0.310 117 A C -0.268 177.433 177.584 0.196 0.000 1.152 117 A CA -0.860 51.265 52.037 0.148 0.000 0.783 117 A CB 0.239 19.279 19.000 0.067 0.000 1.184 117 A HN 0.892 nan 8.150 nan 0.000 0.474 118 N N 1.146 119.998 118.700 0.254 0.000 2.721 118 N HA -0.212 4.528 4.740 0.000 0.000 0.249 118 N C 1.013 176.602 175.510 0.132 0.000 1.072 118 N CA 2.619 55.795 53.050 0.211 0.000 0.710 118 N CB -1.182 37.415 38.487 0.183 0.000 0.993 118 N HN 2.143 nan 8.380 nan 0.000 0.547 119 G N -2.645 106.246 108.800 0.152 0.000 2.184 119 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 119 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 119 G C 0.037 175.018 174.900 0.136 0.000 0.975 119 G CA 0.594 45.731 45.100 0.062 0.000 0.642 119 G HN 0.578 nan 8.290 nan 0.000 0.536 120 S N 2.186 118.005 115.700 0.198 0.000 2.501 120 S HA 0.674 5.144 4.470 0.000 0.000 0.301 120 S C -2.282 172.442 174.600 0.207 0.000 1.096 120 S CA -0.970 57.344 58.200 0.190 0.000 1.063 120 S CB 2.755 66.014 63.200 0.098 0.000 1.042 120 S HN 0.275 nan 8.310 nan 0.000 0.494 121 P HA 0.169 nan 4.420 nan 0.000 0.271 121 P C -0.171 176.985 177.300 -0.239 0.000 1.220 121 P CA -0.177 62.740 63.100 -0.306 0.000 0.768 121 P CB 0.481 32.089 31.700 -0.154 0.000 0.848 122 c N 2.650 121.049 118.600 -0.336 0.000 2.674 122 c HA 0.516 5.086 4.570 0.000 0.000 0.276 122 c C 1.333 175.314 174.090 -0.181 0.000 1.300 122 c CA 0.925 57.135 56.329 -0.199 0.000 1.732 122 c CB -0.639 41.758 42.510 -0.187 0.000 2.076 122 c HN 0.852 nan 8.230 nan 0.000 0.548 123 G N 0.148 108.804 108.800 -0.240 0.000 2.368 123 G HA2 0.417 4.377 3.960 0.000 0.000 0.302 123 G HA3 0.417 4.377 3.960 0.000 0.000 0.302 123 G C -0.821 173.978 174.900 -0.167 0.000 1.329 123 G CA 0.112 45.114 45.100 -0.163 0.000 0.935 123 G HN 0.414 nan 8.290 nan 0.000 0.590 124 T N -2.512 111.983 114.554 -0.099 0.000 2.865 124 T HA 0.829 5.179 4.350 0.000 0.000 0.294 124 T C -0.413 174.268 174.700 -0.033 0.000 1.119 124 T CA -0.369 61.691 62.100 -0.067 0.000 1.007 124 T CB 2.244 71.085 68.868 -0.045 0.000 1.225 124 T HN 1.514 nan 8.240 nan 0.000 0.515 125 M N 1.244 120.839 119.600 -0.008 0.000 2.378 125 M HA 0.525 5.005 4.480 0.000 0.000 0.289 125 M C -1.457 174.860 176.300 0.027 0.000 1.136 125 M CA -0.530 54.775 55.300 0.008 0.000 0.917 125 M CB 2.109 34.715 32.600 0.011 0.000 1.669 125 M HN 0.684 nan 8.290 nan 0.000 0.461 126 E N 2.132 122.347 120.200 0.025 0.000 2.280 126 E HA 0.351 4.702 4.350 0.000 0.000 0.261 126 E C -0.405 176.224 176.600 0.048 0.000 1.088 126 E CA -0.092 56.327 56.400 0.032 0.000 0.915 126 E CB 0.592 30.304 29.700 0.020 0.000 1.141 126 E HN 0.828 nan 8.360 nan 0.000 0.433 127 N N -0.450 118.283 118.700 0.056 0.000 2.725 127 N HA -0.153 4.587 4.740 0.000 0.000 0.251 127 N C -1.122 174.446 175.510 0.096 0.000 1.031 127 N CA 0.434 53.526 53.050 0.069 0.000 0.720 127 N CB -1.072 37.444 38.487 0.047 0.000 0.930 127 N HN 0.076 nan 8.380 nan 0.000 0.543 128 V N -0.189 119.818 119.914 0.155 0.000 2.293 128 V HA 0.537 4.657 4.120 0.000 0.000 0.275 128 V C 1.369 177.708 176.094 0.407 0.000 1.021 128 V CA 0.132 62.557 62.300 0.209 0.000 0.815 128 V CB 1.130 33.088 31.823 0.226 0.000 1.025 128 V HN 0.565 nan 8.190 nan 0.000 0.448 129 G N 3.858 112.829 108.800 0.286 0.000 2.249 129 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 129 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 129 G C 0.290 175.480 174.900 0.483 0.000 1.036 129 G CA 0.703 46.047 45.100 0.407 0.000 0.824 129 G HN 0.755 nan 8.290 nan 0.000 0.504 130 K N 0.028 120.593 120.400 0.274 0.000 2.447 130 K HA 0.406 4.726 4.320 0.000 0.000 0.281 130 K C 1.682 178.388 176.600 0.177 0.000 1.031 130 K CA 0.984 57.377 56.287 0.177 0.000 1.019 130 K CB -0.290 32.272 32.500 0.104 0.000 0.918 130 K HN 1.411 nan 8.250 nan 0.000 0.476 131 G N 2.624 111.510 108.800 0.142 0.000 2.184 131 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 131 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 131 G C -0.169 174.850 174.900 0.199 0.000 0.975 131 G CA 0.713 45.889 45.100 0.126 0.000 0.642 131 G HN 0.870 nan 8.290 nan 0.000 0.536 132 H N 1.076 120.271 119.070 0.209 0.000 2.548 132 H HA 0.677 5.233 4.556 0.000 0.000 0.331 132 H C 0.175 175.698 175.328 0.326 0.000 1.093 132 H CA 0.210 56.409 56.048 0.252 0.000 1.367 132 H CB 0.662 30.596 29.762 0.287 0.000 1.455 132 H HN 0.359 nan 8.280 nan 0.000 0.519 133 Q N 4.848 124.390 119.800 -0.429 0.000 2.325 133 Q HA 0.326 4.666 4.340 0.000 0.000 0.270 133 Q C -0.370 175.326 176.000 -0.508 0.000 1.020 133 Q CA -0.701 54.946 55.803 -0.260 0.000 0.785 133 Q CB 2.285 30.969 28.738 -0.090 0.000 1.259 133 Q HN 0.659 nan 8.270 nan 0.000 0.452 134 I N 2.795 123.220 120.570 -0.241 0.000 2.581 134 I HA -0.033 4.138 4.170 0.000 0.000 0.285 134 I C 0.736 176.831 176.117 -0.036 0.000 1.129 134 I CA 0.135 61.380 61.300 -0.092 0.000 1.397 134 I CB 0.263 38.288 38.000 0.042 0.000 1.399 134 I HN 0.599 nan 8.210 nan 0.000 0.537 135 S N 5.401 121.096 115.700 -0.007 0.000 2.573 135 S HA 0.416 4.886 4.470 0.000 0.000 0.277 135 S C 0.397 175.008 174.600 0.019 0.000 1.346 135 S CA -1.048 57.158 58.200 0.010 0.000 1.034 135 S CB 1.113 64.331 63.200 0.029 0.000 0.879 135 S HN 0.721 nan 8.310 nan 0.000 0.528 136 A N 1.311 124.141 122.820 0.016 0.000 2.483 136 A HA 0.533 4.853 4.320 0.000 0.000 0.238 136 A C 1.457 179.053 177.584 0.021 0.000 1.070 136 A CA 0.024 52.071 52.037 0.017 0.000 0.770 136 A CB -1.184 17.825 19.000 0.015 0.000 1.008 136 A HN 2.470 nan 8.150 nan 0.000 0.497 137 G N 0.669 109.482 108.800 0.022 0.000 2.131 137 G HA2 0.096 4.056 3.960 0.000 0.000 0.223 137 G HA3 0.096 4.056 3.960 0.000 0.000 0.223 137 G C 0.704 175.620 174.900 0.026 0.000 0.990 137 G CA 0.323 45.437 45.100 0.024 0.000 0.671 137 G HN 1.936 nan 8.290 nan 0.000 0.521 138 G N 0.003 108.819 108.800 0.027 0.000 2.378 138 G HA2 0.508 4.468 3.960 0.000 0.000 0.255 138 G HA3 0.508 4.468 3.960 0.000 0.000 0.255 138 G C 0.161 175.076 174.900 0.024 0.000 1.270 138 G CA 0.751 45.867 45.100 0.026 0.000 0.876 138 G HN 0.466 nan 8.290 nan 0.000 0.521 139 T N 1.790 116.357 114.554 0.023 0.000 2.767 139 T HA 0.367 4.717 4.350 0.000 0.000 0.288 139 T C 0.215 174.917 174.700 0.003 0.000 0.963 139 T CA -0.229 61.894 62.100 0.038 0.000 1.019 139 T CB 1.483 70.380 68.868 0.048 0.000 0.923 139 T HN 0.254 nan 8.240 nan 0.000 0.468 140 V N 4.745 124.666 119.914 0.013 0.000 2.394 140 V HA 0.479 4.599 4.120 0.000 0.000 0.282 140 V C -0.042 176.083 176.094 0.051 0.000 1.031 140 V CA -0.556 61.672 62.300 -0.119 0.000 0.881 140 V CB 1.600 33.256 31.823 -0.278 0.000 0.982 140 V HN 0.642 nan 8.190 nan 0.000 0.451 141 V N 5.890 125.771 119.914 -0.056 0.000 2.680 141 V HA 0.548 4.668 4.120 0.000 0.000 0.309 141 V C -0.520 175.557 176.094 -0.028 0.000 1.052 141 V CA -0.621 61.721 62.300 0.070 0.000 0.908 141 V CB 2.184 34.081 31.823 0.123 0.000 1.001 141 V HN 0.581 nan 8.190 nan 0.000 0.431 142 I N 3.318 123.927 120.570 0.064 0.000 2.404 142 I HA 0.616 4.786 4.170 0.000 0.000 0.293 142 I C 1.107 177.165 176.117 -0.098 0.000 0.992 142 I CA 0.256 61.551 61.300 -0.009 0.000 1.149 142 I CB 0.749 38.814 38.000 0.107 0.000 1.315 142 I HN 0.903 nan 8.210 nan 0.000 0.446 143 G N 5.104 113.743 108.800 -0.267 0.000 2.217 143 G HA2 -0.160 3.800 3.960 0.000 0.000 0.246 143 G HA3 -0.160 3.800 3.960 0.000 0.000 0.246 143 G C 0.174 175.029 174.900 -0.074 0.000 0.990 143 G CA -0.311 44.603 45.100 -0.310 0.000 0.627 143 G HN 0.513 nan 8.290 nan 0.000 0.522 144 Q N -0.350 119.368 119.800 -0.136 0.000 2.456 144 Q HA 0.551 4.891 4.340 0.000 0.000 0.284 144 Q C -1.294 174.664 176.000 -0.071 0.000 1.061 144 Q CA -0.783 54.894 55.803 -0.211 0.000 0.799 144 Q CB 1.846 30.016 28.738 -0.948 0.000 1.445 144 Q HN 0.261 nan 8.270 nan 0.000 0.411 145 E N 1.806 122.021 120.200 0.025 0.000 2.134 145 E HA 0.206 4.556 4.350 0.000 0.000 0.278 145 E C -1.007 175.655 176.600 0.102 0.000 0.959 145 E CA -0.320 56.068 56.400 -0.019 0.000 0.783 145 E CB 0.989 30.540 29.700 -0.248 0.000 1.095 145 E HN 0.424 nan 8.360 nan 0.000 0.399 146 Q N 2.831 122.676 119.800 0.075 0.000 2.288 146 Q HA 0.153 4.493 4.340 0.000 0.000 0.254 146 Q C -0.285 175.675 176.000 -0.066 0.000 0.932 146 Q CA -0.130 55.700 55.803 0.044 0.000 0.902 146 Q CB 1.009 29.765 28.738 0.029 0.000 1.203 146 Q HN 0.351 nan 8.270 nan 0.000 0.415 147 D N 1.115 121.441 120.400 -0.123 0.000 2.469 147 D HA 0.134 4.774 4.640 0.000 0.000 0.213 147 D C -0.377 175.846 176.300 -0.127 0.000 1.135 147 D CA 0.481 54.409 54.000 -0.120 0.000 0.834 147 D CB 0.716 41.441 40.800 -0.124 0.000 1.009 147 D HN 0.310 nan 8.370 nan 0.000 0.507 148 K N 0.317 120.623 120.400 -0.156 0.000 2.575 148 K HA 0.226 4.546 4.320 0.000 0.000 0.279 148 K C -1.132 175.385 176.600 -0.138 0.000 0.969 148 K CA -0.704 55.497 56.287 -0.144 0.000 0.868 148 K CB 1.885 34.276 32.500 -0.181 0.000 1.457 148 K HN -0.318 nan 8.250 nan 0.000 0.426 149 I N 3.098 123.612 120.570 -0.092 0.000 2.845 149 I HA -0.010 4.160 4.170 0.000 0.000 0.290 149 I C 1.380 177.449 176.117 -0.080 0.000 1.202 149 I CA 1.889 63.154 61.300 -0.059 0.000 1.406 149 I CB -0.729 37.253 38.000 -0.031 0.000 1.383 149 I HN 0.993 nan 8.210 nan 0.000 0.549 150 G N 4.508 113.283 108.800 -0.041 0.000 2.168 150 G HA2 -0.158 3.802 3.960 0.000 0.000 0.257 150 G HA3 -0.158 3.802 3.960 0.000 0.000 0.257 150 G C 0.504 175.222 174.900 -0.304 0.000 0.997 150 G CA 0.356 45.448 45.100 -0.013 0.000 0.708 150 G HN 1.203 nan 8.290 nan 0.000 0.520 151 G N -2.952 105.479 108.800 -0.616 0.000 2.664 151 G HA2 0.683 4.643 3.960 0.000 0.000 0.303 151 G HA3 0.683 4.643 3.960 0.000 0.000 0.303 151 G C 0.972 175.214 174.900 -1.097 0.000 1.243 151 G CA 1.143 45.485 45.100 -1.263 0.000 0.826 151 G HN 2.006 nan 8.290 nan 0.000 0.498 152 G N -0.873 107.408 108.800 -0.865 0.000 2.246 152 G HA2 -0.110 3.850 3.960 0.000 0.000 0.273 152 G HA3 -0.110 3.850 3.960 0.000 0.000 0.273 152 G C 0.108 174.748 174.900 -0.434 0.000 1.055 152 G CA 0.460 45.256 45.100 -0.508 0.000 0.851 152 G HN 0.896 nan 8.290 nan 0.000 0.500 153 F N 0.276 119.944 119.950 -0.470 0.000 2.450 153 F HA 0.533 5.060 4.527 0.000 0.000 0.339 153 F C 1.069 176.662 175.800 -0.345 0.000 1.146 153 F CA -0.781 56.923 58.000 -0.493 0.000 1.267 153 F CB 0.644 39.161 39.000 -0.805 0.000 1.178 153 F HN 0.199 nan 8.300 nan 0.000 0.585 154 E N 0.957 121.267 120.200 0.183 0.000 2.246 154 E HA 0.138 4.488 4.350 0.000 0.000 0.266 154 E C 0.434 177.253 176.600 0.365 0.000 0.880 154 E CA -0.386 56.169 56.400 0.259 0.000 0.762 154 E CB 1.679 31.451 29.700 0.119 0.000 1.180 154 E HN 0.732 nan 8.360 nan 0.000 0.416 155 E N 2.971 123.418 120.200 0.412 0.000 2.160 155 E HA -0.293 4.057 4.350 0.000 0.000 0.195 155 E C 1.402 178.083 176.600 0.134 0.000 0.991 155 E CA 1.041 57.580 56.400 0.231 0.000 0.810 155 E CB 0.012 29.758 29.700 0.076 0.000 0.742 155 E HN 0.456 nan 8.360 nan 0.000 0.466 156 Q N 1.228 121.098 119.800 0.117 0.000 2.482 156 Q HA -0.067 4.273 4.340 0.000 0.000 0.209 156 Q C 0.620 176.703 176.000 0.137 0.000 0.961 156 Q CA 1.068 56.918 55.803 0.079 0.000 0.945 156 Q CB 0.115 28.888 28.738 0.058 0.000 1.012 156 Q HN 0.551 nan 8.270 nan 0.000 0.515 157 E N 1.134 121.452 120.200 0.197 0.000 2.562 157 E HA 0.101 4.451 4.350 0.000 0.000 0.214 157 E C -0.032 176.789 176.600 0.369 0.000 0.979 157 E CA 0.076 56.672 56.400 0.326 0.000 1.002 157 E CB 0.849 30.660 29.700 0.186 0.000 1.048 157 E HN 0.384 nan 8.360 nan 0.000 0.488 158 S N 0.193 116.052 115.700 0.264 0.000 2.614 158 S HA 0.253 4.723 4.470 0.000 0.000 0.265 158 S C -0.595 174.211 174.600 0.343 0.000 1.303 158 S CA -0.732 57.623 58.200 0.258 0.000 1.000 158 S CB 0.927 64.253 63.200 0.210 0.000 0.935 158 S HN 0.311 nan 8.310 nan 0.000 0.551 159 W N 1.269 122.626 121.300 0.095 0.000 2.538 159 W HA 0.617 5.277 4.660 -0.000 0.000 0.322 159 W C -1.086 175.428 176.519 -0.009 0.000 1.028 159 W CA -0.325 57.059 57.345 0.065 0.000 1.228 159 W CB 1.725 31.113 29.460 -0.120 0.000 1.356 159 W HN 0.729 nan 8.180 nan 0.000 0.452 160 S N 3.636 118.976 115.700 -0.600 0.000 2.501 160 S HA 0.937 5.407 4.470 0.000 0.000 0.301 160 S C 0.058 173.760 174.600 -1.496 0.000 1.096 160 S CA 0.053 57.907 58.200 -0.576 0.000 1.063 160 S CB 1.584 64.770 63.200 -0.023 0.000 1.042 160 S HN 0.963 nan 8.310 nan 0.000 0.494 161 G N 1.912 109.886 108.800 -1.376 0.000 2.350 161 G HA2 0.245 4.205 3.960 0.000 0.000 0.276 161 G HA3 0.245 4.205 3.960 0.000 0.000 0.276 161 G C -2.236 172.124 174.900 -0.900 0.000 1.313 161 G CA -0.874 42.974 45.100 -2.085 0.000 0.903 161 G HN 0.571 nan 8.290 nan 0.000 0.490 162 E N -0.624 119.244 120.200 -0.553 0.000 2.195 162 E HA 0.678 5.028 4.350 0.000 0.000 0.271 162 E C -0.971 175.809 176.600 0.300 0.000 0.923 162 E CA -0.695 55.687 56.400 -0.031 0.000 0.790 162 E CB 2.919 32.521 29.700 -0.162 0.000 1.155 162 E HN 0.535 nan 8.360 nan 0.000 0.402 163 L N 1.383 122.883 121.223 0.462 0.000 2.401 163 L HA 0.689 5.029 4.340 0.000 0.000 0.266 163 L C -1.136 175.848 176.870 0.190 0.000 0.991 163 L CA -0.252 54.792 54.840 0.340 0.000 0.818 163 L CB 2.051 44.255 42.059 0.243 0.000 1.321 163 L HN 0.608 nan 8.230 nan 0.000 0.413 164 S N 1.844 117.501 115.700 -0.072 0.000 2.588 164 S HA 0.393 4.863 4.470 0.000 0.000 0.269 164 S C -1.066 173.130 174.600 -0.674 0.000 1.157 164 S CA -0.291 57.686 58.200 -0.371 0.000 0.824 164 S CB 1.494 64.645 63.200 -0.081 0.000 1.126 164 S HN 0.871 nan 8.310 nan 0.000 0.464 165 D N 0.645 120.465 120.400 -0.966 0.000 2.689 165 D HA -0.159 4.481 4.640 0.000 0.000 0.237 165 D C -0.620 175.414 176.300 -0.443 0.000 1.148 165 D CA 0.699 54.404 54.000 -0.491 0.000 0.656 165 D CB -1.076 39.635 40.800 -0.148 0.000 1.050 165 D HN 0.532 nan 8.370 nan 0.000 0.426 166 L N 1.389 122.181 121.223 -0.718 0.000 2.361 166 L HA 0.281 4.621 4.340 0.000 0.000 0.278 166 L C -0.326 176.491 176.870 -0.087 0.000 1.113 166 L CA 0.484 55.129 54.840 -0.325 0.000 0.849 166 L CB 0.905 42.797 42.059 -0.279 0.000 1.155 166 L HN -0.005 nan 8.230 nan 0.000 0.452 167 Q N 5.115 124.819 119.800 -0.159 0.000 2.304 167 Q HA 0.570 4.910 4.340 0.000 0.000 0.270 167 Q C -1.360 174.356 176.000 -0.472 0.000 1.035 167 Q CA -0.553 55.031 55.803 -0.366 0.000 0.781 167 Q CB 2.464 30.934 28.738 -0.447 0.000 1.261 167 Q HN 0.492 nan 8.270 nan 0.000 0.444 168 V N 2.317 121.885 119.914 -0.578 0.000 2.588 168 V HA 0.553 4.673 4.120 0.000 0.000 0.304 168 V C -0.782 175.062 176.094 -0.417 0.000 1.042 168 V CA -0.750 61.320 62.300 -0.384 0.000 0.877 168 V CB 2.038 33.680 31.823 -0.301 0.000 0.996 168 V HN 0.616 nan 8.190 nan 0.000 0.425 169 W N 2.332 123.575 121.300 -0.094 0.000 2.781 169 W HA 0.398 5.058 4.660 0.000 0.000 0.345 169 W C -0.128 176.348 176.519 -0.071 0.000 1.085 169 W CA -0.655 56.652 57.345 -0.065 0.000 1.198 169 W CB 2.186 31.616 29.460 -0.050 0.000 1.423 169 W HN 0.740 nan 8.180 nan 0.000 0.532 170 D N 0.121 120.627 120.400 0.177 0.000 2.706 170 D HA 0.105 4.745 4.640 0.000 0.000 0.236 170 D C -0.067 176.280 176.300 0.078 0.000 1.231 170 D CA 0.289 54.342 54.000 0.088 0.000 0.828 170 D CB 0.225 41.056 40.800 0.050 0.000 1.015 170 D HN 0.334 nan 8.370 nan 0.000 0.484 171 E N -0.609 119.649 120.200 0.097 0.000 2.416 171 E HA 0.619 4.969 4.350 0.000 0.000 0.273 171 E C -1.183 175.414 176.600 -0.006 0.000 0.935 171 E CA -1.365 55.046 56.400 0.018 0.000 0.784 171 E CB 2.158 31.852 29.700 -0.010 0.000 1.301 171 E HN 0.105 nan 8.360 nan 0.000 0.454 172 A N 2.302 125.090 122.820 -0.053 0.000 2.582 172 A HA 0.336 4.656 4.320 0.000 0.000 0.336 172 A C -0.470 177.061 177.584 -0.089 0.000 1.445 172 A CA -0.468 51.539 52.037 -0.050 0.000 0.997 172 A CB -0.463 18.491 19.000 -0.076 0.000 1.148 172 A HN 0.317 nan 8.150 nan 0.000 0.514 173 L N 2.180 123.317 121.223 -0.143 0.000 2.529 173 L HA 0.128 4.468 4.340 0.000 0.000 0.287 173 L C 1.646 178.416 176.870 -0.167 0.000 1.241 173 L CA 1.013 55.709 54.840 -0.240 0.000 0.857 173 L CB 0.149 41.966 42.059 -0.403 0.000 1.113 173 L HN 0.798 nan 8.230 nan 0.000 0.504 174 T N -1.406 113.051 114.554 -0.161 0.000 2.788 174 T HA 0.147 4.497 4.350 0.000 0.000 0.287 174 T C 1.290 175.916 174.700 -0.123 0.000 1.007 174 T CA -0.174 61.877 62.100 -0.081 0.000 1.005 174 T CB 0.585 69.430 68.868 -0.039 0.000 1.012 174 T HN 0.623 nan 8.240 nan 0.000 0.530 175 T N -0.005 114.554 114.554 0.009 0.000 2.720 175 T HA -0.193 4.157 4.350 0.000 0.000 0.268 175 T C 1.619 176.289 174.700 -0.051 0.000 1.037 175 T CA 1.782 63.916 62.100 0.057 0.000 1.144 175 T CB -0.709 68.287 68.868 0.214 0.000 0.864 175 T HN 0.842 nan 8.240 nan 0.000 0.444 176 H N 0.999 120.019 119.070 -0.083 0.000 2.357 176 H HA -0.034 4.522 4.556 0.000 0.000 0.301 176 H C 2.223 177.461 175.328 -0.149 0.000 1.082 176 H CA 1.461 57.453 56.048 -0.093 0.000 1.342 176 H CB 0.033 29.753 29.762 -0.071 0.000 1.389 176 H HN 0.458 nan 8.280 nan 0.000 0.511 177 Q N 0.079 119.695 119.800 -0.306 0.000 2.124 177 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 177 Q C 2.640 178.377 176.000 -0.438 0.000 0.977 177 Q CA 1.370 56.933 55.803 -0.400 0.000 0.850 177 Q CB 0.193 28.731 28.738 -0.334 0.000 0.901 177 Q HN 0.282 nan 8.270 nan 0.000 0.429 178 V N 1.182 120.818 119.914 -0.463 0.000 2.407 178 V HA -0.262 3.858 4.120 0.000 0.000 0.248 178 V C 2.437 178.314 176.094 -0.361 0.000 1.055 178 V CA 1.986 63.995 62.300 -0.486 0.000 1.049 178 V CB -0.684 30.603 31.823 -0.893 0.000 0.662 178 V HN 0.484 nan 8.190 nan 0.000 0.455 179 S N 0.749 116.252 115.700 -0.329 0.000 2.402 179 S HA -0.203 4.267 4.470 0.000 0.000 0.229 179 S C 2.017 176.457 174.600 -0.267 0.000 1.021 179 S CA 1.679 59.737 58.200 -0.237 0.000 0.974 179 S CB -0.827 62.274 63.200 -0.164 0.000 0.800 179 S HN 0.750 nan 8.310 nan 0.000 0.484 180 T N -0.517 113.829 114.554 -0.346 0.000 3.023 180 T HA 0.142 4.492 4.350 0.000 0.000 0.266 180 T C 1.692 176.265 174.700 -0.211 0.000 1.093 180 T CA 0.773 62.708 62.100 -0.275 0.000 1.129 180 T CB -0.593 68.091 68.868 -0.307 0.000 0.899 180 T HN 0.247 nan 8.240 nan 0.000 0.491 181 V N 1.796 121.569 119.914 -0.235 0.000 2.407 181 V HA 0.095 4.215 4.120 0.000 0.000 0.245 181 V C 3.238 179.141 176.094 -0.318 0.000 1.041 181 V CA 1.392 63.596 62.300 -0.161 0.000 1.040 181 V CB -1.275 30.502 31.823 -0.077 0.000 0.671 181 V HN 0.636 nan 8.190 nan 0.000 0.455 182 A N -0.559 121.948 122.820 -0.522 0.000 1.930 182 A HA -0.119 4.201 4.320 0.000 0.000 0.217 182 A C 1.719 179.077 177.584 -0.376 0.000 1.175 182 A CA 1.228 52.776 52.037 -0.815 0.000 0.627 182 A CB -0.541 18.116 19.000 -0.572 0.000 0.815 182 A HN 0.446 nan 8.150 nan 0.000 0.443 183 S N -0.792 114.770 115.700 -0.230 0.000 2.673 183 S HA -0.041 4.429 4.470 0.000 0.000 0.308 183 S C 1.203 175.736 174.600 -0.111 0.000 1.246 183 S CA 0.070 58.189 58.200 -0.135 0.000 1.077 183 S CB -0.226 62.910 63.200 -0.107 0.000 0.814 183 S HN 0.450 nan 8.310 nan 0.000 0.503 184 c N 4.167 122.715 118.600 -0.086 0.000 2.425 184 c HA -0.088 4.482 4.570 0.000 0.000 0.277 184 c C 1.930 175.987 174.090 -0.054 0.000 1.280 184 c CA 1.193 57.479 56.329 -0.072 0.000 1.744 184 c CB -1.548 40.924 42.510 -0.064 0.000 1.989 184 c HN 1.031 nan 8.230 nan 0.000 0.491 185 N N 0.093 118.766 118.700 -0.045 0.000 2.279 185 N HA 0.242 4.982 4.740 0.000 0.000 0.226 185 N C 0.435 175.927 175.510 -0.031 0.000 1.126 185 N CA 0.413 53.444 53.050 -0.032 0.000 0.846 185 N CB -0.202 38.272 38.487 -0.023 0.000 1.050 185 N HN 0.397 nan 8.380 nan 0.000 0.502 186 G N 0.885 109.660 108.800 -0.042 0.000 2.504 186 G HA2 0.270 4.230 3.960 0.000 0.000 0.257 186 G HA3 0.270 4.230 3.960 0.000 0.000 0.257 186 G C 0.931 175.815 174.900 -0.026 0.000 1.451 186 G CA -0.411 44.664 45.100 -0.042 0.000 1.059 186 G HN 0.321 nan 8.290 nan 0.000 0.550 187 I N -3.337 117.219 120.570 -0.023 0.000 3.111 187 I HA 0.188 4.358 4.170 0.000 0.000 0.272 187 I C 0.415 176.540 176.117 0.013 0.000 1.268 187 I CA 0.032 61.330 61.300 -0.003 0.000 1.467 187 I CB -0.128 37.873 38.000 0.002 0.000 1.087 187 I HN 0.088 nan 8.210 nan 0.000 0.467 188 R N 0.433 120.937 120.500 0.006 0.000 3.059 188 R HA -0.108 4.232 4.340 0.000 0.000 0.251 188 R C -2.208 174.139 176.300 0.079 0.000 0.886 188 R CA 0.118 56.237 56.100 0.031 0.000 0.634 188 R CB -2.244 28.069 30.300 0.022 0.000 1.282 188 R HN 0.387 nan 8.270 nan 0.000 0.487 189 P HA 0.068 nan 4.420 nan 0.000 0.269 189 P C -0.097 177.336 177.300 0.222 0.000 1.217 189 P CA 0.172 63.407 63.100 0.226 0.000 0.783 189 P CB 0.591 32.498 31.700 0.345 0.000 0.898 190 R N 0.977 121.579 120.500 0.170 0.000 2.437 190 R HA 0.549 4.889 4.340 0.000 0.000 0.310 190 R C 0.443 176.565 176.300 -0.298 0.000 0.955 190 R CA -0.800 55.279 56.100 -0.035 0.000 0.851 190 R CB 1.596 31.898 30.300 0.003 0.000 1.161 190 R HN 0.543 nan 8.270 nan 0.000 0.446 191 G N 1.327 109.597 108.800 -0.884 0.000 2.554 191 G HA2 -0.102 3.858 3.960 0.000 0.000 0.238 191 G HA3 -0.102 3.858 3.960 0.000 0.000 0.238 191 G C 0.785 175.274 174.900 -0.685 0.000 1.259 191 G CA -0.511 43.625 45.100 -1.606 0.000 0.843 191 G HN 0.841 nan 8.290 nan 0.000 0.582 192 N N 0.781 119.174 118.700 -0.511 0.000 2.424 192 N HA -0.092 4.648 4.740 0.000 0.000 0.178 192 N C 1.532 176.968 175.510 -0.124 0.000 1.060 192 N CA 0.840 53.805 53.050 -0.142 0.000 0.901 192 N CB 0.154 38.666 38.487 0.042 0.000 0.979 192 N HN 0.263 nan 8.380 nan 0.000 0.451 193 V N 0.625 120.430 119.914 -0.182 0.000 2.436 193 V HA 0.281 4.401 4.120 0.000 0.000 0.240 193 V C 1.072 177.076 176.094 -0.150 0.000 1.040 193 V CA 0.696 62.921 62.300 -0.124 0.000 1.052 193 V CB 0.196 31.954 31.823 -0.107 0.000 0.707 193 V HN 0.125 nan 8.190 nan 0.000 0.469 194 I N 0.075 120.510 120.570 -0.225 0.000 2.478 194 I HA 0.375 4.545 4.170 0.000 0.000 0.287 194 I C -0.721 175.299 176.117 -0.161 0.000 1.042 194 I CA -0.049 61.139 61.300 -0.186 0.000 1.067 194 I CB 2.087 39.905 38.000 -0.303 0.000 1.233 194 I HN 0.079 nan 8.210 nan 0.000 0.431 195 S N 6.860 122.546 115.700 -0.023 0.000 2.498 195 S HA 0.273 4.743 4.470 0.000 0.000 0.317 195 S C -0.611 174.123 174.600 0.224 0.000 1.090 195 S CA -0.566 57.645 58.200 0.019 0.000 1.089 195 S CB 0.877 64.071 63.200 -0.010 0.000 0.997 195 S HN 0.627 nan 8.310 nan 0.000 0.470 196 W N 7.496 128.817 121.300 0.036 0.000 2.476 196 W HA -0.047 4.613 4.660 0.000 0.000 0.338 196 W C 0.170 176.780 176.519 0.153 0.000 1.328 196 W CA 0.115 57.537 57.345 0.128 0.000 1.300 196 W CB 0.097 29.607 29.460 0.083 0.000 1.252 196 W HN 0.817 nan 8.180 nan 0.000 0.568 197 M N 2.735 122.172 119.600 -0.272 0.000 2.907 197 M HA -0.298 4.182 4.480 0.000 0.000 0.186 197 M C 0.428 176.665 176.300 -0.105 0.000 0.631 197 M CA 1.654 56.763 55.300 -0.318 0.000 0.700 197 M CB -2.216 30.131 32.600 -0.422 0.000 2.523 197 M HN 0.609 nan 8.290 nan 0.000 0.323 198 E N -0.713 119.498 120.200 0.019 0.000 2.539 198 E HA 0.156 4.506 4.350 0.000 0.000 0.215 198 E C -0.095 176.542 176.600 0.061 0.000 0.965 198 E CA -0.099 56.313 56.400 0.020 0.000 1.019 198 E CB 0.892 30.610 29.700 0.030 0.000 1.059 198 E HN 0.441 nan 8.360 nan 0.000 0.496 199 D N 1.874 122.370 120.400 0.160 0.000 2.481 199 D HA 0.089 4.730 4.640 0.000 0.000 0.246 199 D C -0.322 176.144 176.300 0.277 0.000 1.109 199 D CA -0.092 54.055 54.000 0.244 0.000 0.845 199 D CB 1.870 42.874 40.800 0.340 0.000 1.160 199 D HN -0.023 nan 8.370 nan 0.000 0.534 200 S N 1.763 117.516 115.700 0.089 0.000 2.563 200 S HA 0.391 4.861 4.470 0.000 0.000 0.284 200 S C -0.142 174.426 174.600 -0.055 0.000 1.331 200 S CA -0.205 57.933 58.200 -0.103 0.000 1.047 200 S CB 0.055 63.186 63.200 -0.116 0.000 0.859 200 S HN 0.385 nan 8.310 nan 0.000 0.514 201 F N -0.898 118.886 119.950 -0.277 0.000 2.631 201 F HA 0.708 5.235 4.527 -0.000 0.000 0.308 201 F C -1.204 174.445 175.800 -0.252 0.000 1.097 201 F CA -1.679 56.076 58.000 -0.408 0.000 0.952 201 F CB 0.656 39.105 39.000 -0.919 0.000 1.307 201 F HN 0.401 nan 8.300 nan 0.000 0.450 202 V N 2.370 122.319 119.914 0.057 0.000 2.546 202 V HA 0.694 4.814 4.120 0.000 0.000 0.284 202 V C 0.331 176.467 176.094 0.069 0.000 1.050 202 V CA -0.222 62.087 62.300 0.015 0.000 0.981 202 V CB 0.888 32.728 31.823 0.029 0.000 0.990 202 V HN 1.110 nan 8.190 nan 0.000 0.474 203 A N 3.851 126.679 122.820 0.013 0.000 2.304 203 A HA 0.745 5.066 4.320 0.000 0.000 0.323 203 A C -0.589 176.939 177.584 -0.093 0.000 1.195 203 A CA -0.385 51.648 52.037 -0.007 0.000 0.826 203 A CB 0.927 19.948 19.000 0.034 0.000 1.184 203 A HN 0.793 nan 8.150 nan 0.000 0.496 204 D N 0.827 121.115 120.400 -0.187 0.000 2.583 204 D HA 0.397 5.037 4.640 0.000 0.000 0.248 204 D C -1.144 175.147 176.300 -0.015 0.000 1.209 204 D CA 0.199 54.133 54.000 -0.110 0.000 0.848 204 D CB 1.650 42.376 40.800 -0.123 0.000 1.431 204 D HN 0.513 nan 8.370 nan 0.000 0.436 205 D N 0.783 121.230 120.400 0.078 0.000 2.699 205 D HA -0.099 4.541 4.640 0.000 0.000 0.239 205 D C 0.740 177.085 176.300 0.074 0.000 1.136 205 D CA 1.692 55.765 54.000 0.122 0.000 0.668 205 D CB -1.323 39.621 40.800 0.240 0.000 1.060 205 D HN 0.817 nan 8.370 nan 0.000 0.429 206 G N -1.543 107.277 108.800 0.033 0.000 2.198 206 G HA2 -0.176 3.784 3.960 0.000 0.000 0.257 206 G HA3 -0.176 3.784 3.960 0.000 0.000 0.257 206 G C 0.539 175.431 174.900 -0.014 0.000 1.042 206 G CA 0.532 45.641 45.100 0.015 0.000 0.791 206 G HN 1.279 nan 8.290 nan 0.000 0.502 207 V N -1.734 118.143 119.914 -0.061 0.000 2.924 207 V HA 0.700 4.820 4.120 0.000 0.000 0.305 207 V C 0.979 177.012 176.094 -0.101 0.000 1.073 207 V CA -0.854 61.348 62.300 -0.163 0.000 1.098 207 V CB 1.352 32.978 31.823 -0.329 0.000 1.000 207 V HN 0.348 nan 8.190 nan 0.000 0.484 208 I N 3.053 123.564 120.570 -0.100 0.000 2.378 208 I HA 0.399 4.569 4.170 0.000 0.000 0.291 208 I C -0.430 175.687 176.117 -0.000 0.000 0.992 208 I CA -0.783 60.503 61.300 -0.023 0.000 1.154 208 I CB 1.821 39.834 38.000 0.020 0.000 1.315 208 I HN 0.432 nan 8.210 nan 0.000 0.448 209 V N 5.931 125.859 119.914 0.023 0.000 2.406 209 V HA 0.728 4.848 4.120 0.000 0.000 0.272 209 V C 0.640 176.781 176.094 0.077 0.000 1.043 209 V CA -0.001 62.333 62.300 0.056 0.000 0.915 209 V CB 0.726 32.569 31.823 0.034 0.000 0.988 209 V HN 1.018 nan 8.190 nan 0.000 0.466 210 G N 4.743 113.613 108.800 0.117 0.000 2.846 210 G HA2 0.671 4.631 3.960 0.000 0.000 0.299 210 G HA3 0.671 4.631 3.960 0.000 0.000 0.299 210 G C -1.552 173.429 174.900 0.135 0.000 1.242 210 G CA -0.591 44.585 45.100 0.127 0.000 0.800 210 G HN 0.345 nan 8.290 nan 0.000 0.538 211 I N 1.029 121.678 120.570 0.131 0.000 2.509 211 I HA 0.466 4.636 4.170 0.000 0.000 0.293 211 I C 0.154 176.264 176.117 -0.011 0.000 1.020 211 I CA -0.734 60.581 61.300 0.025 0.000 1.088 211 I CB 1.500 39.452 38.000 -0.079 0.000 1.267 211 I HN 0.429 nan 8.210 nan 0.000 0.430 212 S N 4.865 120.513 115.700 -0.085 0.000 2.499 212 S HA 0.335 4.805 4.470 0.000 0.000 0.279 212 S C 0.031 174.395 174.600 -0.394 0.000 1.219 212 S CA -0.121 58.005 58.200 -0.122 0.000 1.062 212 S CB 0.136 63.113 63.200 -0.372 0.000 0.978 212 S HN 0.569 nan 8.310 nan 0.000 0.489 213 H N 4.111 123.155 119.070 -0.042 0.000 2.469 213 H HA 0.305 4.861 4.556 0.000 0.000 0.286 213 H C 1.108 176.329 175.328 -0.178 0.000 1.106 213 H CA -0.120 55.897 56.048 -0.051 0.000 1.055 213 H CB 0.138 29.945 29.762 0.074 0.000 1.618 213 H HN 0.671 nan 8.280 nan 0.000 0.559 214 M N -0.756 118.527 119.600 -0.528 0.000 2.175 214 M HA -0.147 4.333 4.480 0.000 0.000 0.264 214 M C 0.863 177.017 176.300 -0.243 0.000 1.063 214 M CA 1.761 56.716 55.300 -0.574 0.000 1.119 214 M CB 0.099 32.044 32.600 -1.092 0.000 1.377 214 M HN 0.460 nan 8.290 nan 0.000 0.415 215 c N -0.859 117.602 118.600 -0.233 0.000 2.469 215 c HA 0.224 4.794 4.570 0.000 0.000 0.309 215 c C 1.501 175.550 174.090 -0.068 0.000 1.385 215 c CA -0.042 56.211 56.329 -0.127 0.000 1.890 215 c CB 0.314 42.746 42.510 -0.130 0.000 2.245 215 c HN 0.592 nan 8.230 nan 0.000 0.530 216 S N 0.628 116.286 115.700 -0.071 0.000 2.478 216 S HA 0.688 5.158 4.470 0.000 0.000 0.312 216 S C -0.612 174.018 174.600 0.049 0.000 1.094 216 S CA -0.510 57.678 58.200 -0.020 0.000 1.081 216 S CB 0.246 63.424 63.200 -0.036 0.000 1.007 216 S HN 0.334 nan 8.310 nan 0.000 0.475 217 L N 0.000 121.281 121.223 0.096 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.950 54.840 0.184 0.000 0.813 217 L CB 0.000 42.116 42.059 0.094 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502