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_F 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 V N 2.880 122.798 119.914 0.007 0.000 2.488 2 V HA 0.398 4.518 4.120 0.000 0.000 0.277 2 V C -0.238 175.857 176.094 0.003 0.000 1.046 2 V CA 0.194 62.495 62.300 0.002 0.000 0.986 2 V CB 0.757 32.581 31.823 0.002 0.000 0.989 2 V HN 0.584 nan 8.190 nan 0.000 0.475 3 D N 2.728 123.130 120.400 0.003 0.000 2.302 3 D HA 0.217 4.857 4.640 0.000 0.000 0.248 3 D C 1.082 177.399 176.300 0.029 0.000 1.094 3 D CA -0.299 53.709 54.000 0.014 0.000 0.897 3 D CB 1.145 41.955 40.800 0.016 0.000 1.200 3 D HN 0.510 nan 8.370 nan 0.000 0.429 4 I N 2.792 123.381 120.570 0.032 0.000 2.567 4 I HA -0.193 3.977 4.170 0.000 0.000 0.257 4 I C 1.853 178.044 176.117 0.122 0.000 1.184 4 I CA 0.991 62.312 61.300 0.036 0.000 1.451 4 I CB 0.053 38.054 38.000 0.001 0.000 1.089 4 I HN 0.459 nan 8.210 nan 0.000 0.441 5 R N 0.253 120.844 120.500 0.152 0.000 2.235 5 R HA -0.099 4.241 4.340 0.000 0.000 0.213 5 R C 0.899 177.341 176.300 0.236 0.000 1.059 5 R CA 0.940 57.195 56.100 0.258 0.000 0.997 5 R CB -0.067 30.319 30.300 0.143 0.000 0.884 5 R HN 0.384 nan 8.270 nan 0.000 0.462 6 D N -0.158 120.320 120.400 0.130 0.000 2.349 6 D HA 0.036 4.676 4.640 0.000 0.000 0.214 6 D C -0.101 176.262 176.300 0.105 0.000 1.063 6 D CA 0.179 54.203 54.000 0.040 0.000 0.847 6 D CB 0.512 41.274 40.800 -0.063 0.000 0.933 6 D HN -0.093 nan 8.370 nan 0.000 0.513 7 V N 2.000 122.062 119.914 0.247 0.000 2.740 7 V HA 0.030 4.150 4.120 0.000 0.000 0.303 7 V C 0.604 176.985 176.094 0.478 0.000 1.054 7 V CA 0.243 62.702 62.300 0.265 0.000 1.106 7 V CB 0.983 32.900 31.823 0.157 0.000 0.957 7 V HN 0.139 nan 8.190 nan 0.000 0.486 8 K N 4.513 125.129 120.400 0.360 0.000 2.395 8 K HA 0.728 5.048 4.320 0.000 0.000 0.247 8 K C -1.663 175.157 176.600 0.366 0.000 0.973 8 K CA -0.970 55.570 56.287 0.421 0.000 0.828 8 K CB 2.288 35.020 32.500 0.387 0.000 1.272 8 K HN 0.319 nan 8.250 nan 0.000 0.439 9 I N 1.741 122.524 120.570 0.355 0.000 2.465 9 I HA 0.232 4.402 4.170 0.000 0.000 0.291 9 I C -0.681 175.445 176.117 0.014 0.000 1.014 9 I CA -0.649 60.723 61.300 0.121 0.000 1.093 9 I CB 1.694 39.715 38.000 0.035 0.000 1.267 9 I HN 0.674 nan 8.210 nan 0.000 0.431 10 S N 6.111 121.758 115.700 -0.087 0.000 2.442 10 S HA 0.578 5.048 4.470 0.000 0.000 0.297 10 S C -0.576 173.905 174.600 -0.198 0.000 1.131 10 S CA -0.331 57.856 58.200 -0.022 0.000 1.092 10 S CB 0.515 63.773 63.200 0.097 0.000 0.998 10 S HN 0.255 nan 8.310 nan 0.000 0.478 11 F N 3.965 123.949 119.950 0.058 0.000 2.291 11 F HA 0.349 4.876 4.527 0.000 0.000 0.368 11 F C -1.695 174.156 175.800 0.085 0.000 1.085 11 F CA -2.117 55.928 58.000 0.074 0.000 1.165 11 F CB 0.716 39.772 39.000 0.093 0.000 1.429 11 F HN 0.413 nan 8.300 nan 0.000 0.503 12 P HA -0.073 nan 4.420 nan 0.000 0.217 12 P C 0.362 177.779 177.300 0.194 0.000 1.162 12 P CA 1.541 64.766 63.100 0.208 0.000 0.901 12 P CB 0.265 32.032 31.700 0.111 0.000 0.793 13 G N -3.753 105.141 108.800 0.157 0.000 2.368 13 G HA2 0.297 4.257 3.960 0.000 0.000 0.301 13 G HA3 0.297 4.257 3.960 0.000 0.000 0.301 13 G C -1.436 173.501 174.900 0.062 0.000 1.640 13 G CA -0.691 44.475 45.100 0.110 0.000 0.941 13 G HN -0.148 nan 8.290 nan 0.000 0.695 14 T N 0.753 115.325 114.554 0.031 0.000 2.859 14 T HA 0.733 5.083 4.350 0.000 0.000 0.281 14 T C -0.229 174.390 174.700 -0.135 0.000 1.005 14 T CA -0.304 61.765 62.100 -0.052 0.000 1.025 14 T CB 1.726 70.599 68.868 0.008 0.000 0.977 14 T HN 0.693 nan 8.240 nan 0.000 0.458 15 Q N 2.954 122.596 119.800 -0.263 0.000 2.487 15 Q HA 0.148 4.488 4.340 0.000 0.000 0.234 15 Q C -0.970 174.810 176.000 -0.366 0.000 0.828 15 Q CA -0.636 55.023 55.803 -0.240 0.000 0.907 15 Q CB 0.934 29.597 28.738 -0.125 0.000 1.462 15 Q HN 0.635 nan 8.270 nan 0.000 0.442 16 N N 4.736 123.184 118.700 -0.420 0.000 2.138 16 N HA -0.073 4.668 4.740 0.000 0.000 0.271 16 N C -1.660 173.766 175.510 -0.140 0.000 1.272 16 N CA 0.199 53.056 53.050 -0.322 0.000 0.819 16 N CB 0.883 39.365 38.487 -0.009 0.000 1.052 16 N HN 0.535 nan 8.380 nan 0.000 0.479 17 P HA 0.077 nan 4.420 nan 0.000 0.261 17 P C -0.255 177.035 177.300 -0.016 0.000 1.352 17 P CA 0.262 63.392 63.100 0.051 0.000 0.891 17 P CB 0.187 31.965 31.700 0.130 0.000 1.383 18 K N 1.083 121.331 120.400 -0.254 0.000 2.262 18 K HA 0.297 4.617 4.320 0.000 0.000 0.282 18 K C -1.263 175.129 176.600 -0.347 0.000 1.066 18 K CA -0.563 55.642 56.287 -0.136 0.000 0.901 18 K CB 0.212 32.670 32.500 -0.070 0.000 1.089 18 K HN -0.143 nan 8.250 nan 0.000 0.476 19 F N 6.566 126.632 119.950 0.194 0.000 2.564 19 F HA 0.266 4.793 4.527 0.000 0.000 0.361 19 F C -2.009 173.940 175.800 0.248 0.000 1.161 19 F CA -2.287 55.826 58.000 0.188 0.000 1.198 19 F CB 1.268 40.404 39.000 0.226 0.000 1.424 19 F HN 0.398 nan 8.300 nan 0.000 0.517 20 P HA 0.026 nan 4.420 nan 0.000 0.264 20 P C -0.592 177.005 177.300 0.494 0.000 1.193 20 P CA 0.883 64.188 63.100 0.342 0.000 0.763 20 P CB 0.685 32.546 31.700 0.268 0.000 0.810 21 H N 1.769 121.004 119.070 0.274 0.000 2.917 21 H HA 0.494 5.050 4.556 0.000 0.000 0.299 21 H C -1.863 173.616 175.328 0.251 0.000 1.418 21 H CA -0.957 55.271 56.048 0.300 0.000 1.138 21 H CB 0.299 30.041 29.762 -0.033 0.000 1.830 21 H HN 0.194 nan 8.280 nan 0.000 0.514 22 L N 1.004 122.341 121.223 0.191 0.000 2.354 22 L HA 0.641 4.981 4.340 0.000 0.000 0.269 22 L C -0.045 176.904 176.870 0.131 0.000 1.005 22 L CA -0.874 53.969 54.840 0.006 0.000 0.819 22 L CB 2.626 44.594 42.059 -0.152 0.000 1.311 22 L HN 0.590 nan 8.230 nan 0.000 0.423 23 R N 1.651 122.200 120.500 0.081 0.000 2.502 23 R HA 0.456 4.796 4.340 0.000 0.000 0.298 23 R C -1.509 174.837 176.300 0.077 0.000 1.018 23 R CA -0.574 55.633 56.100 0.180 0.000 0.899 23 R CB 1.255 31.717 30.300 0.269 0.000 1.181 23 R HN 0.339 nan 8.270 nan 0.000 0.444 24 F N 4.545 124.587 119.950 0.153 0.000 2.495 24 F HA 0.057 4.584 4.527 0.000 0.000 0.365 24 F C 1.814 177.683 175.800 0.115 0.000 1.090 24 F CA -0.139 57.961 58.000 0.166 0.000 1.235 24 F CB 0.769 39.842 39.000 0.122 0.000 1.119 24 F HN 0.448 nan 8.300 nan 0.000 0.562 25 M N 0.765 120.484 119.600 0.200 0.000 2.213 25 M HA -0.143 4.337 4.480 0.000 0.000 0.263 25 M C 0.720 177.097 176.300 0.128 0.000 1.062 25 M CA 1.318 56.692 55.300 0.123 0.000 1.105 25 M CB -0.752 31.886 32.600 0.062 0.000 1.385 25 M HN 0.597 nan 8.290 nan 0.000 0.417 26 Q N 1.560 121.460 119.800 0.167 0.000 2.271 26 Q HA 0.214 4.554 4.340 0.000 0.000 0.258 26 Q C -0.472 175.596 176.000 0.113 0.000 0.936 26 Q CA -0.387 55.486 55.803 0.117 0.000 0.909 26 Q CB 1.488 30.287 28.738 0.101 0.000 1.253 26 Q HN 0.364 nan 8.270 nan 0.000 0.440 27 T N 1.002 115.602 114.554 0.076 0.000 2.868 27 T HA 0.351 4.701 4.350 0.000 0.000 0.292 27 T C 0.509 175.234 174.700 0.041 0.000 1.028 27 T CA -0.689 61.446 62.100 0.059 0.000 1.059 27 T CB 0.489 69.385 68.868 0.046 0.000 0.991 27 T HN 0.511 nan 8.240 nan 0.000 0.531 28 L N 2.612 123.852 121.223 0.029 0.000 2.453 28 L HA 0.418 4.758 4.340 0.000 0.000 0.261 28 L C -1.550 175.332 176.870 0.020 0.000 1.179 28 L CA -2.200 52.651 54.840 0.017 0.000 0.813 28 L CB 0.305 42.372 42.059 0.014 0.000 1.110 28 L HN 0.575 nan 8.230 nan 0.000 0.466 29 P HA 0.215 nan 4.420 nan 0.000 0.284 29 P C -1.113 176.199 177.300 0.019 0.000 1.292 29 P CA -0.592 62.519 63.100 0.017 0.000 0.800 29 P CB 0.880 32.588 31.700 0.013 0.000 1.188 30 A N 0.204 123.035 122.820 0.018 0.000 2.462 30 A HA 0.476 4.796 4.320 0.000 0.000 0.243 30 A C 0.321 177.918 177.584 0.023 0.000 1.076 30 A CA -0.049 51.999 52.037 0.018 0.000 0.773 30 A CB -0.550 18.456 19.000 0.010 0.000 1.010 30 A HN 0.446 nan 8.150 nan 0.000 0.493 31 V N 0.335 120.272 119.914 0.038 0.000 2.925 31 V HA 0.668 4.788 4.120 0.000 0.000 0.311 31 V C 0.272 176.419 176.094 0.087 0.000 1.104 31 V CA -0.890 61.444 62.300 0.056 0.000 0.954 31 V CB 1.901 33.768 31.823 0.073 0.000 1.022 31 V HN 0.927 nan 8.190 nan 0.000 0.427 32 R N 0.651 121.169 120.500 0.029 0.000 2.335 32 R HA 0.409 4.749 4.340 0.000 0.000 0.210 32 R C -0.038 176.112 176.300 -0.249 0.000 0.892 32 R CA 0.061 56.131 56.100 -0.049 0.000 1.048 32 R CB 0.677 30.924 30.300 -0.088 0.000 1.067 32 R HN 0.850 nan 8.270 nan 0.000 0.524 33 Q N 0.362 120.098 119.800 -0.107 0.000 2.418 33 Q HA 0.529 4.869 4.340 0.000 0.000 0.282 33 Q C -1.879 174.183 176.000 0.102 0.000 1.044 33 Q CA -0.924 54.780 55.803 -0.165 0.000 0.813 33 Q CB 2.898 31.538 28.738 -0.164 0.000 1.428 33 Q HN -0.126 nan 8.270 nan 0.000 0.402 34 L N 0.300 121.645 121.223 0.204 0.000 2.549 34 L HA 0.537 4.877 4.340 0.000 0.000 0.259 34 L C -1.635 175.306 176.870 0.120 0.000 0.934 34 L CA 0.162 55.054 54.840 0.086 0.000 0.865 34 L CB 2.808 44.750 42.059 -0.195 0.000 1.352 34 L HN 0.664 nan 8.230 nan 0.000 0.410 35 T N 3.520 118.130 114.554 0.094 0.000 2.840 35 T HA 0.663 5.013 4.350 0.000 0.000 0.287 35 T C -1.099 173.667 174.700 0.111 0.000 0.991 35 T CA -0.388 61.806 62.100 0.156 0.000 0.964 35 T CB 1.505 70.471 68.868 0.162 0.000 0.954 35 T HN 0.268 nan 8.240 nan 0.000 0.438 36 V N 3.276 123.206 119.914 0.028 0.000 2.378 36 V HA 0.450 4.570 4.120 0.000 0.000 0.288 36 V C -0.170 175.928 176.094 0.007 0.000 1.016 36 V CA -0.694 61.520 62.300 -0.143 0.000 0.840 36 V CB 1.064 32.589 31.823 -0.498 0.000 0.994 36 V HN 1.014 nan 8.190 nan 0.000 0.431 37 c N 5.413 124.040 118.600 0.044 0.000 2.561 37 c HA 0.963 5.533 4.570 0.000 0.000 0.319 37 c C -0.306 173.712 174.090 -0.120 0.000 1.198 37 c CA -0.476 55.872 56.329 0.031 0.000 1.665 37 c CB 1.593 44.275 42.510 0.286 0.000 2.258 37 c HN 0.964 nan 8.230 nan 0.000 0.493 38 Q N 1.703 121.302 119.800 -0.335 0.000 2.776 38 Q HA 0.397 4.737 4.340 0.000 0.000 0.289 38 Q C -2.037 173.741 176.000 -0.370 0.000 0.912 38 Q CA -0.746 54.866 55.803 -0.319 0.000 0.789 38 Q CB 1.060 29.627 28.738 -0.284 0.000 1.498 38 Q HN 0.796 nan 8.270 nan 0.000 0.408 39 R N 1.201 121.599 120.500 -0.170 0.000 2.346 39 R HA 0.747 5.087 4.340 0.000 0.000 0.311 39 R C -0.059 176.416 176.300 0.292 0.000 0.983 39 R CA -0.327 55.803 56.100 0.051 0.000 0.880 39 R CB 0.987 31.268 30.300 -0.032 0.000 1.100 39 R HN 0.650 nan 8.270 nan 0.000 0.453 40 I N -1.536 119.276 120.570 0.403 0.000 2.730 40 I HA 0.515 4.686 4.170 0.000 0.000 0.298 40 I C -1.000 175.268 176.117 0.253 0.000 1.089 40 I CA -1.008 60.506 61.300 0.356 0.000 1.041 40 I CB 2.425 40.488 38.000 0.106 0.000 1.235 40 I HN 0.442 nan 8.210 nan 0.000 0.423 41 K N 6.499 126.822 120.400 -0.129 0.000 2.575 41 K HA 0.519 4.839 4.320 0.000 0.000 0.236 41 K C -2.807 173.609 176.600 -0.306 0.000 0.976 41 K CA -1.690 54.337 56.287 -0.434 0.000 0.985 41 K CB 1.706 33.496 32.500 -1.183 0.000 1.198 41 K HN 0.429 nan 8.250 nan 0.000 0.464 42 P HA 0.064 nan 4.420 nan 0.000 0.275 42 P C -0.302 176.867 177.300 -0.217 0.000 1.227 42 P CA -0.356 62.586 63.100 -0.263 0.000 0.781 42 P CB 0.518 32.227 31.700 0.017 0.000 0.906 43 F N 0.735 120.373 119.950 -0.520 0.000 2.731 43 F HA 0.132 4.659 4.527 0.000 0.000 0.298 43 F C 1.265 176.956 175.800 -0.181 0.000 1.106 43 F CA 0.215 58.030 58.000 -0.308 0.000 1.329 43 F CB -0.756 38.081 39.000 -0.271 0.000 1.100 43 F HN 0.456 nan 8.300 nan 0.000 0.592 44 H N -4.233 114.826 119.070 -0.018 0.000 3.012 44 H HA 0.548 5.104 4.556 0.000 0.000 0.367 44 H C 0.614 175.948 175.328 0.010 0.000 1.211 44 H CA -1.127 54.915 56.048 -0.010 0.000 1.139 44 H CB 0.813 30.558 29.762 -0.028 0.000 1.838 44 H HN -0.236 nan 8.280 nan 0.000 0.550 45 R N 0.338 120.963 120.500 0.209 0.000 2.119 45 R HA -0.019 4.321 4.340 0.000 0.000 0.222 45 R C 0.296 176.740 176.300 0.241 0.000 1.088 45 R CA 0.624 56.825 56.100 0.168 0.000 0.984 45 R CB -0.088 30.278 30.300 0.109 0.000 0.884 45 R HN 0.795 nan 8.270 nan 0.000 0.447 46 N N 1.230 120.087 118.700 0.261 0.000 2.453 46 N HA -0.049 4.691 4.740 0.000 0.000 0.253 46 N C -0.547 175.122 175.510 0.265 0.000 1.252 46 N CA 0.230 53.373 53.050 0.154 0.000 0.917 46 N CB 0.350 38.832 38.487 -0.007 0.000 1.117 46 N HN -0.235 nan 8.380 nan 0.000 0.442 47 T N 0.154 114.783 114.554 0.125 0.000 2.933 47 T HA 0.349 4.699 4.350 0.000 0.000 0.306 47 T C 0.582 175.412 174.700 0.216 0.000 1.045 47 T CA 0.240 62.428 62.100 0.147 0.000 1.143 47 T CB 0.136 69.011 68.868 0.013 0.000 1.003 47 T HN 0.701 nan 8.240 nan 0.000 0.540 48 G N 1.646 110.573 108.800 0.211 0.000 2.706 48 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 48 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 48 G C -1.884 173.025 174.900 0.015 0.000 1.403 48 G CA -0.759 44.538 45.100 0.327 0.000 0.954 48 G HN 0.563 nan 8.290 nan 0.000 0.500 49 Y N 1.506 121.914 120.300 0.181 0.000 2.326 49 Y HA 0.424 4.974 4.550 0.000 0.000 0.337 49 Y C 1.326 177.185 175.900 -0.068 0.000 1.023 49 Y CA -0.618 57.504 58.100 0.036 0.000 1.143 49 Y CB 1.671 40.146 38.460 0.025 0.000 1.183 49 Y HN 0.390 nan 8.280 nan 0.000 0.485 50 I N 1.427 121.909 120.570 -0.148 0.000 2.522 50 I HA -0.040 4.130 4.170 0.000 0.000 0.240 50 I C 0.049 176.105 176.117 -0.102 0.000 1.078 50 I CA 0.534 61.633 61.300 -0.336 0.000 1.422 50 I CB 0.249 37.874 38.000 -0.623 0.000 1.188 50 I HN 0.362 nan 8.210 nan 0.000 0.442 51 F N 1.674 121.522 119.950 -0.169 0.000 2.388 51 F HA 0.474 5.001 4.527 0.000 0.000 0.358 51 F C 0.031 175.847 175.800 0.027 0.000 1.122 51 F CA -0.653 57.311 58.000 -0.061 0.000 1.056 51 F CB 1.254 40.215 39.000 -0.066 0.000 1.155 51 F HN -0.250 nan 8.300 nan 0.000 0.461 52 S N 6.601 122.197 115.700 -0.174 0.000 2.552 52 S HA 0.562 5.032 4.470 0.000 0.000 0.314 52 S C -1.277 173.215 174.600 -0.180 0.000 1.099 52 S CA -0.525 57.634 58.200 -0.069 0.000 1.070 52 S CB 0.776 63.956 63.200 -0.034 0.000 0.998 52 S HN 0.853 nan 8.310 nan 0.000 0.474 53 C N 5.229 124.523 119.300 -0.010 0.000 2.369 53 C HA 0.925 5.386 4.460 0.000 0.000 0.322 53 C C -0.006 175.005 174.990 0.036 0.000 1.258 53 C CA -0.039 58.980 59.018 0.001 0.000 1.487 53 C CB -0.305 27.519 27.740 0.140 0.000 2.165 53 C HN 1.074 nan 8.230 nan 0.000 0.483 54 A N 4.362 127.191 122.820 0.016 0.000 2.475 54 A HA 0.916 5.236 4.320 0.000 0.000 0.301 54 A C -0.121 177.475 177.584 0.020 0.000 1.059 54 A CA -0.217 51.829 52.037 0.016 0.000 0.710 54 A CB 1.607 20.604 19.000 -0.004 0.000 1.288 54 A HN 1.104 nan 8.150 nan 0.000 0.408 55 T N -1.437 113.131 114.554 0.023 0.000 2.940 55 T HA 0.542 4.892 4.350 0.000 0.000 0.288 55 T C 1.368 176.075 174.700 0.011 0.000 1.045 55 T CA 0.134 62.248 62.100 0.024 0.000 1.018 55 T CB 1.115 70.005 68.868 0.038 0.000 1.151 55 T HN 1.314 nan 8.240 nan 0.000 0.529 56 S N 1.420 117.126 115.700 0.009 0.000 2.374 56 S HA -0.231 4.239 4.470 0.000 0.000 0.227 56 S C 1.607 176.206 174.600 -0.001 0.000 1.037 56 S CA 1.500 59.700 58.200 0.001 0.000 1.024 56 S CB -0.928 62.273 63.200 0.003 0.000 0.861 56 S HN 0.907 nan 8.310 nan 0.000 0.456 57 N N 0.668 119.372 118.700 0.008 0.000 2.353 57 N HA 0.055 4.795 4.740 0.000 0.000 0.185 57 N C 0.254 175.766 175.510 0.005 0.000 1.098 57 N CA 0.218 53.272 53.050 0.007 0.000 0.872 57 N CB 0.021 38.518 38.487 0.017 0.000 0.970 57 N HN 0.522 nan 8.380 nan 0.000 0.467 58 Q N 1.464 121.268 119.800 0.006 0.000 2.709 58 Q HA 0.125 4.465 4.340 0.000 0.000 0.232 58 Q C -0.547 175.449 176.000 -0.007 0.000 0.856 58 Q CA -0.465 55.338 55.803 -0.000 0.000 0.788 58 Q CB 0.864 29.614 28.738 0.020 0.000 1.386 58 Q HN 0.155 nan 8.270 nan 0.000 0.453 59 D N 1.701 122.085 120.400 -0.027 0.000 2.310 59 D HA -0.082 4.558 4.640 0.000 0.000 0.212 59 D C -0.401 175.875 176.300 -0.040 0.000 0.965 59 D CA 0.446 54.425 54.000 -0.035 0.000 0.879 59 D CB 0.330 41.097 40.800 -0.055 0.000 0.921 59 D HN 0.334 nan 8.370 nan 0.000 0.510 60 N N 0.708 119.380 118.700 -0.046 0.000 2.699 60 N HA 0.075 4.815 4.740 0.000 0.000 0.317 60 N C 1.030 176.512 175.510 -0.047 0.000 1.661 60 N CA -0.273 52.740 53.050 -0.062 0.000 0.979 60 N CB 0.999 39.430 38.487 -0.094 0.000 1.329 60 N HN 0.079 nan 8.380 nan 0.000 0.497 61 Q N -0.364 119.445 119.800 0.014 0.000 2.046 61 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 61 Q C -0.311 175.743 176.000 0.090 0.000 0.975 61 Q CA 1.075 56.920 55.803 0.070 0.000 0.836 61 Q CB 0.236 29.049 28.738 0.126 0.000 0.896 61 Q HN 0.421 nan 8.270 nan 0.000 0.428 62 F N -0.116 119.792 119.950 -0.070 0.000 2.651 62 F HA 0.384 4.911 4.527 0.000 0.000 0.329 62 F C -1.671 174.136 175.800 0.011 0.000 1.186 62 F CA -0.817 57.126 58.000 -0.096 0.000 1.046 62 F CB 1.098 40.060 39.000 -0.064 0.000 1.296 62 F HN -0.187 nan 8.300 nan 0.000 0.497 63 I N 4.554 124.963 120.570 -0.267 0.000 2.534 63 I HA 0.457 4.627 4.170 0.000 0.000 0.288 63 I C -0.512 175.491 176.117 -0.190 0.000 1.077 63 I CA -0.890 60.382 61.300 -0.045 0.000 1.051 63 I CB 2.308 40.329 38.000 0.035 0.000 1.234 63 I HN 0.586 nan 8.210 nan 0.000 0.425 64 T N 1.643 116.132 114.554 -0.109 0.000 2.929 64 T HA 0.850 5.200 4.350 0.000 0.000 0.284 64 T C -0.061 174.517 174.700 -0.202 0.000 1.014 64 T CA -0.545 61.338 62.100 -0.361 0.000 1.051 64 T CB 1.856 70.305 68.868 -0.699 0.000 1.028 64 T HN 0.828 nan 8.240 nan 0.000 0.485 65 S N 1.351 116.929 115.700 -0.205 0.000 2.643 65 S HA 0.790 5.260 4.470 0.000 0.000 0.270 65 S C -0.944 173.646 174.600 -0.016 0.000 1.166 65 S CA -1.107 56.946 58.200 -0.245 0.000 0.815 65 S CB 1.464 64.304 63.200 -0.600 0.000 1.139 65 S HN 1.454 nan 8.310 nan 0.000 0.472 66 M N -0.105 119.510 119.600 0.025 0.000 2.773 66 M HA 0.887 5.367 4.480 0.000 0.000 0.270 66 M C -2.080 174.342 176.300 0.203 0.000 1.238 66 M CA -0.964 54.394 55.300 0.097 0.000 0.832 66 M CB 1.863 34.485 32.600 0.036 0.000 1.672 66 M HN 1.306 nan 8.290 nan 0.000 0.480 67 Y N -1.624 118.678 120.300 0.002 0.000 2.662 67 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 67 Y C -2.492 173.377 175.900 -0.052 0.000 1.185 67 Y CA -1.383 56.706 58.100 -0.019 0.000 1.074 67 Y CB 0.731 39.144 38.460 -0.080 0.000 1.330 67 Y HN 0.601 nan 8.280 nan 0.000 0.458 68 V N 3.496 123.508 119.914 0.165 0.000 2.398 68 V HA 0.410 4.530 4.120 0.000 0.000 0.286 68 V C 0.034 176.213 176.094 0.142 0.000 1.026 68 V CA -1.082 61.233 62.300 0.025 0.000 0.868 68 V CB 1.295 33.127 31.823 0.014 0.000 0.982 68 V HN 0.770 nan 8.190 nan 0.000 0.443 69 K N 2.094 122.517 120.400 0.039 0.000 2.149 69 K HA 0.220 4.540 4.320 0.000 0.000 0.245 69 K C 1.321 177.953 176.600 0.054 0.000 1.024 69 K CA -0.170 56.177 56.287 0.101 0.000 0.899 69 K CB 0.440 32.957 32.500 0.028 0.000 1.038 69 K HN 0.674 nan 8.250 nan 0.000 0.496 70 S N 1.491 117.218 115.700 0.046 0.000 2.387 70 S HA -0.181 4.289 4.470 0.000 0.000 0.230 70 S C 1.101 175.709 174.600 0.013 0.000 1.035 70 S CA 2.019 60.233 58.200 0.024 0.000 1.014 70 S CB -0.372 62.837 63.200 0.015 0.000 0.836 70 S HN 0.731 nan 8.310 nan 0.000 0.466 71 D N -0.077 120.326 120.400 0.006 0.000 2.336 71 D HA 0.245 4.885 4.640 0.000 0.000 0.229 71 D C 1.181 177.477 176.300 -0.007 0.000 1.061 71 D CA 0.709 54.708 54.000 -0.001 0.000 0.875 71 D CB -0.648 40.149 40.800 -0.005 0.000 0.904 71 D HN 0.392 nan 8.370 nan 0.000 0.525 72 G N -0.761 108.034 108.800 -0.009 0.000 2.176 72 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 72 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 72 G C 0.389 175.257 174.900 -0.054 0.000 0.979 72 G CA 0.250 45.338 45.100 -0.020 0.000 0.641 72 G HN 0.449 nan 8.290 nan 0.000 0.530 73 T N 1.397 115.913 114.554 -0.063 0.000 2.901 73 T HA 0.455 4.805 4.350 0.000 0.000 0.301 73 T C 0.393 174.995 174.700 -0.163 0.000 1.012 73 T CA 0.026 62.066 62.100 -0.100 0.000 1.135 73 T CB 1.737 70.553 68.868 -0.087 0.000 0.936 73 T HN 0.649 nan 8.240 nan 0.000 0.539 74 L N 4.259 125.367 121.223 -0.191 0.000 2.367 74 L HA 0.353 4.693 4.340 0.000 0.000 0.275 74 L C 0.094 176.791 176.870 -0.289 0.000 1.129 74 L CA 0.247 54.941 54.840 -0.244 0.000 0.839 74 L CB 0.216 42.131 42.059 -0.240 0.000 1.133 74 L HN 0.591 nan 8.230 nan 0.000 0.453 75 N N 4.945 123.388 118.700 -0.428 0.000 2.399 75 N HA 0.481 5.221 4.740 0.000 0.000 0.280 75 N C -1.556 173.801 175.510 -0.256 0.000 1.008 75 N CA -0.662 52.096 53.050 -0.487 0.000 0.894 75 N CB 1.194 38.976 38.487 -1.176 0.000 1.273 75 N HN 0.539 nan 8.380 nan 0.000 0.486 76 L N 1.970 123.146 121.223 -0.078 0.000 2.296 76 L HA 0.625 4.965 4.340 0.000 0.000 0.286 76 L C 0.674 177.622 176.870 0.130 0.000 1.023 76 L CA -0.751 54.091 54.840 0.004 0.000 0.812 76 L CB 1.750 43.686 42.059 -0.206 0.000 1.223 76 L HN 0.500 nan 8.230 nan 0.000 0.421 77 G N 2.652 111.558 108.800 0.176 0.000 2.473 77 G HA2 0.724 4.684 3.960 0.000 0.000 0.321 77 G HA3 0.724 4.684 3.960 0.000 0.000 0.321 77 G C -1.844 172.983 174.900 -0.123 0.000 1.200 77 G CA -0.419 44.541 45.100 -0.233 0.000 0.963 77 G HN 0.350 nan 8.290 nan 0.000 0.483 78 L N -0.326 120.734 121.223 -0.272 0.000 2.445 78 L HA 0.689 5.029 4.340 0.000 0.000 0.262 78 L C -0.720 175.945 176.870 -0.343 0.000 0.974 78 L CA -0.643 54.023 54.840 -0.290 0.000 0.822 78 L CB 2.466 44.406 42.059 -0.199 0.000 1.339 78 L HN 0.639 nan 8.230 nan 0.000 0.409 79 Q N 3.265 122.823 119.800 -0.403 0.000 2.323 79 Q HA 0.784 5.124 4.340 0.000 0.000 0.271 79 Q C -2.172 173.561 176.000 -0.446 0.000 1.048 79 Q CA -0.688 54.923 55.803 -0.319 0.000 0.792 79 Q CB 2.315 30.945 28.738 -0.180 0.000 1.280 79 Q HN 0.584 nan 8.270 nan 0.000 0.441 80 V N 4.324 124.007 119.914 -0.384 0.000 2.588 80 V HA 0.316 4.436 4.120 0.000 0.000 0.304 80 V C -0.183 175.719 176.094 -0.320 0.000 1.042 80 V CA -0.733 61.313 62.300 -0.422 0.000 0.877 80 V CB 1.558 33.037 31.823 -0.575 0.000 0.996 80 V HN 1.055 nan 8.190 nan 0.000 0.425 81 N N 4.015 122.524 118.700 -0.318 0.000 2.705 81 N HA -0.247 4.493 4.740 0.000 0.000 0.255 81 N C 0.687 176.062 175.510 -0.226 0.000 1.008 81 N CA 1.478 54.307 53.050 -0.368 0.000 0.742 81 N CB -0.715 37.267 38.487 -0.843 0.000 0.906 81 N HN 1.869 nan 8.380 nan 0.000 0.541 82 A N -1.667 121.056 122.820 -0.161 0.000 2.826 82 A HA -0.253 4.067 4.320 0.000 0.000 0.274 82 A C 1.083 178.602 177.584 -0.108 0.000 1.443 82 A CA 1.624 53.590 52.037 -0.118 0.000 0.833 82 A CB -2.435 16.510 19.000 -0.092 0.000 1.023 82 A HN 1.832 nan 8.150 nan 0.000 0.600 83 S N 0.149 115.772 115.700 -0.129 0.000 2.626 83 S HA 0.637 5.107 4.470 0.000 0.000 0.257 83 S C 0.689 175.240 174.600 -0.082 0.000 1.288 83 S CA 0.218 58.359 58.200 -0.099 0.000 0.980 83 S CB 0.756 63.891 63.200 -0.109 0.000 0.975 83 S HN 2.007 nan 8.310 nan 0.000 0.577 84 S N 0.685 116.349 115.700 -0.059 0.000 2.614 84 S HA 0.296 4.766 4.470 0.000 0.000 0.265 84 S C -0.132 174.422 174.600 -0.077 0.000 1.303 84 S CA -0.941 57.235 58.200 -0.040 0.000 1.000 84 S CB -0.247 62.946 63.200 -0.012 0.000 0.935 84 S HN 0.698 nan 8.310 nan 0.000 0.551 85 N N 2.050 120.708 118.700 -0.071 0.000 2.475 85 N HA 0.161 4.901 4.740 0.000 0.000 0.267 85 N C -0.630 174.688 175.510 -0.320 0.000 1.169 85 N CA 0.052 52.968 53.050 -0.224 0.000 0.947 85 N CB 0.423 38.781 38.487 -0.214 0.000 1.061 85 N HN 0.472 nan 8.380 nan 0.000 0.466 86 K N 2.952 123.126 120.400 -0.377 0.000 2.240 86 K HA 0.304 4.624 4.320 0.000 0.000 0.271 86 K C -0.636 175.727 176.600 -0.394 0.000 1.018 86 K CA -0.421 55.714 56.287 -0.253 0.000 0.874 86 K CB 0.710 33.130 32.500 -0.134 0.000 1.098 86 K HN 0.393 nan 8.250 nan 0.000 0.458 87 Y N 1.827 122.136 120.300 0.015 0.000 2.409 87 Y HA 0.498 5.048 4.550 0.000 0.000 0.339 87 Y C 0.345 176.219 175.900 -0.044 0.000 1.033 87 Y CA -0.818 57.279 58.100 -0.006 0.000 1.094 87 Y CB 1.534 40.019 38.460 0.042 0.000 1.210 87 Y HN 0.342 nan 8.280 nan 0.000 0.456 88 I N 2.727 123.345 120.570 0.080 0.000 2.466 88 I HA 0.297 4.467 4.170 0.000 0.000 0.289 88 I C -0.566 175.515 176.117 -0.059 0.000 1.026 88 I CA -0.803 60.487 61.300 -0.015 0.000 1.078 88 I CB 1.883 39.836 38.000 -0.078 0.000 1.249 88 I HN 0.617 nan 8.210 nan 0.000 0.429 89 S N 4.367 120.025 115.700 -0.070 0.000 2.584 89 S HA 0.473 4.943 4.470 0.000 0.000 0.273 89 S C -0.419 174.115 174.600 -0.110 0.000 1.311 89 S CA -0.621 57.512 58.200 -0.111 0.000 1.034 89 S CB 1.205 64.349 63.200 -0.094 0.000 0.939 89 S HN 0.605 nan 8.310 nan 0.000 0.513 90 c N 4.171 122.696 118.600 -0.124 0.000 2.351 90 c HA 0.555 5.125 4.570 0.000 0.000 0.326 90 c C -1.843 172.196 174.090 -0.084 0.000 1.272 90 c CA -1.438 54.828 56.329 -0.105 0.000 1.650 90 c CB 1.245 43.687 42.510 -0.113 0.000 2.257 90 c HN 0.745 nan 8.230 nan 0.000 0.505 91 P HA 0.223 nan 4.420 nan 0.000 0.232 91 P C -0.553 176.731 177.300 -0.026 0.000 1.738 91 P CA 0.768 63.845 63.100 -0.039 0.000 0.948 91 P CB -0.063 31.621 31.700 -0.027 0.000 1.943 92 I N -0.716 119.828 120.570 -0.044 0.000 2.644 92 I HA 0.292 4.462 4.170 0.000 0.000 0.291 92 I C -0.840 175.241 176.117 -0.061 0.000 1.180 92 I CA -1.185 60.099 61.300 -0.028 0.000 1.040 92 I CB 3.035 41.027 38.000 -0.013 0.000 1.255 92 I HN -0.141 nan 8.210 nan 0.000 0.422 93 E N 7.602 127.790 120.200 -0.020 0.000 2.259 93 E HA 0.289 4.639 4.350 0.000 0.000 0.281 93 E C -1.067 175.508 176.600 -0.041 0.000 1.037 93 E CA -0.590 55.795 56.400 -0.025 0.000 0.854 93 E CB 0.863 30.572 29.700 0.014 0.000 1.051 93 E HN 0.404 nan 8.360 nan 0.000 0.409 94 I N 4.608 125.110 120.570 -0.112 0.000 2.365 94 I HA 0.150 4.320 4.170 0.000 0.000 0.291 94 I C -0.046 176.089 176.117 0.030 0.000 1.004 94 I CA -0.330 60.865 61.300 -0.175 0.000 1.311 94 I CB 1.205 39.035 38.000 -0.283 0.000 1.401 94 I HN 0.608 nan 8.210 nan 0.000 0.491 95 E N 7.165 127.488 120.200 0.205 0.000 2.114 95 E HA 0.361 4.711 4.350 0.000 0.000 0.266 95 E C -0.389 176.328 176.600 0.195 0.000 0.896 95 E CA -0.777 55.728 56.400 0.175 0.000 0.750 95 E CB 1.970 31.776 29.700 0.176 0.000 1.121 95 E HN 0.429 nan 8.360 nan 0.000 0.413 96 L N 1.304 122.598 121.223 0.117 0.000 2.525 96 L HA 0.070 4.410 4.340 0.000 0.000 0.278 96 L C 1.474 178.408 176.870 0.106 0.000 1.218 96 L CA 0.975 55.881 54.840 0.111 0.000 0.878 96 L CB -0.059 42.045 42.059 0.076 0.000 1.127 96 L HN 0.946 nan 8.230 nan 0.000 0.492 97 G N 1.320 110.191 108.800 0.117 0.000 2.194 97 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 97 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 97 G C 0.187 175.059 174.900 -0.048 0.000 0.987 97 G CA -0.459 44.682 45.100 0.068 0.000 0.635 97 G HN 0.511 nan 8.290 nan 0.000 0.520 98 Q N -0.829 118.958 119.800 -0.021 0.000 2.226 98 Q HA 0.573 4.913 4.340 0.000 0.000 0.256 98 Q C -0.342 175.453 176.000 -0.343 0.000 0.962 98 Q CA -0.698 55.015 55.803 -0.149 0.000 0.887 98 Q CB 1.074 29.750 28.738 -0.102 0.000 1.282 98 Q HN 0.388 nan 8.270 nan 0.000 0.449 99 W N 1.261 122.360 121.300 -0.335 0.000 2.261 99 W HA 0.354 5.014 4.660 0.000 0.000 0.323 99 W C -0.499 175.617 176.519 -0.671 0.000 1.243 99 W CA 0.005 57.173 57.345 -0.295 0.000 1.210 99 W CB 0.631 30.018 29.460 -0.121 0.000 1.149 99 W HN 0.419 nan 8.180 nan 0.000 0.562 100 Y N 0.764 121.293 120.300 0.381 0.000 2.544 100 Y HA 0.188 4.738 4.550 0.000 0.000 0.342 100 Y C -0.257 175.781 175.900 0.230 0.000 1.062 100 Y CA -1.393 56.851 58.100 0.240 0.000 1.023 100 Y CB 1.528 40.077 38.460 0.148 0.000 1.308 100 Y HN 0.307 nan 8.280 nan 0.000 0.457 101 H N 2.421 121.640 119.070 0.248 0.000 2.488 101 H HA 0.717 5.273 4.556 0.000 0.000 0.322 101 H C -1.573 173.841 175.328 0.144 0.000 1.078 101 H CA -0.316 55.822 56.048 0.150 0.000 1.260 101 H CB 1.234 31.045 29.762 0.081 0.000 1.425 101 H HN 0.524 nan 8.280 nan 0.000 0.471 102 V N 5.023 124.786 119.914 -0.252 0.000 2.735 102 V HA 0.297 4.417 4.120 0.000 0.000 0.310 102 V C -0.414 175.609 176.094 -0.118 0.000 1.061 102 V CA -0.674 61.577 62.300 -0.082 0.000 0.913 102 V CB 1.909 33.713 31.823 -0.033 0.000 1.005 102 V HN 0.883 nan 8.190 nan 0.000 0.428 103 c N 3.611 122.250 118.600 0.066 0.000 2.686 103 c HA 0.720 5.290 4.570 0.000 0.000 0.318 103 c C -1.041 173.160 174.090 0.184 0.000 1.160 103 c CA -0.443 55.976 56.329 0.151 0.000 1.396 103 c CB 1.128 43.743 42.510 0.175 0.000 1.924 103 c HN 1.018 nan 8.230 nan 0.000 0.471 104 H N 2.334 121.470 119.070 0.111 0.000 2.511 104 H HA 0.607 5.163 4.556 0.000 0.000 0.328 104 H C -0.467 174.993 175.328 0.220 0.000 1.044 104 H CA -0.202 55.937 56.048 0.151 0.000 1.212 104 H CB 1.609 31.439 29.762 0.112 0.000 1.428 104 H HN 0.438 nan 8.280 nan 0.000 0.483 105 V N 4.063 124.184 119.914 0.345 0.000 2.384 105 V HA 0.206 4.326 4.120 0.000 0.000 0.287 105 V C -0.935 175.381 176.094 0.369 0.000 1.020 105 V CA -0.810 61.674 62.300 0.308 0.000 0.850 105 V CB 1.023 33.006 31.823 0.267 0.000 0.987 105 V HN 0.764 nan 8.190 nan 0.000 0.436 106 W N 4.559 125.978 121.300 0.198 0.000 2.785 106 W HA 0.702 5.362 4.660 0.000 0.000 0.333 106 W C -0.491 176.112 176.519 0.140 0.000 1.062 106 W CA -0.581 56.888 57.345 0.206 0.000 1.233 106 W CB 2.082 31.782 29.460 0.400 0.000 1.413 106 W HN 0.468 nan 8.180 nan 0.000 0.489 107 S N 3.563 118.757 115.700 -0.844 0.000 2.756 107 S HA 0.432 4.902 4.470 0.000 0.000 0.303 107 S C 0.620 174.503 174.600 -1.196 0.000 1.135 107 S CA 0.008 57.663 58.200 -0.908 0.000 1.066 107 S CB 0.846 63.816 63.200 -0.383 0.000 1.008 107 S HN 0.900 nan 8.310 nan 0.000 0.482 108 G N 2.932 110.849 108.800 -1.473 0.000 2.650 108 G HA2 -0.008 3.952 3.960 0.000 0.000 0.214 108 G HA3 -0.008 3.952 3.960 0.000 0.000 0.214 108 G C 1.157 175.896 174.900 -0.269 0.000 1.136 108 G CA 0.692 45.390 45.100 -0.670 0.000 0.789 108 G HN 0.628 nan 8.290 nan 0.000 0.536 109 V N 2.267 122.003 119.914 -0.297 0.000 2.295 109 V HA -0.120 4.000 4.120 0.000 0.000 0.246 109 V C 2.323 178.354 176.094 -0.105 0.000 1.049 109 V CA 2.275 64.482 62.300 -0.154 0.000 1.024 109 V CB -0.216 31.521 31.823 -0.143 0.000 0.648 109 V HN 0.633 nan 8.190 nan 0.000 0.447 110 D N -1.193 119.132 120.400 -0.125 0.000 2.433 110 D HA 0.190 4.830 4.640 0.000 0.000 0.211 110 D C 1.479 177.753 176.300 -0.043 0.000 1.114 110 D CA 0.725 54.684 54.000 -0.068 0.000 0.837 110 D CB 0.402 41.166 40.800 -0.061 0.000 0.984 110 D HN 0.476 nan 8.370 nan 0.000 0.505 111 G N 1.322 110.083 108.800 -0.066 0.000 2.160 111 G HA2 -0.341 3.619 3.960 0.000 0.000 0.251 111 G HA3 -0.341 3.619 3.960 0.000 0.000 0.251 111 G C 0.105 175.036 174.900 0.052 0.000 1.008 111 G CA 0.216 45.339 45.100 0.038 0.000 0.724 111 G HN 0.619 nan 8.290 nan 0.000 0.514 112 R N -0.268 120.220 120.500 -0.020 0.000 2.368 112 R HA 0.729 5.069 4.340 0.000 0.000 0.302 112 R C 0.301 176.651 176.300 0.084 0.000 1.002 112 R CA -0.787 55.327 56.100 0.023 0.000 0.929 112 R CB 0.554 30.849 30.300 -0.008 0.000 1.073 112 R HN 0.352 nan 8.270 nan 0.000 0.464 113 M N 3.725 123.399 119.600 0.123 0.000 2.383 113 M HA 0.629 5.109 4.480 0.000 0.000 0.325 113 M C -1.832 174.510 176.300 0.070 0.000 1.092 113 M CA -0.437 54.964 55.300 0.168 0.000 0.961 113 M CB 2.164 34.864 32.600 0.166 0.000 1.672 113 M HN 0.752 nan 8.290 nan 0.000 0.438 114 A N 3.955 126.819 122.820 0.073 0.000 2.488 114 A HA 0.743 5.063 4.320 0.000 0.000 0.298 114 A C -1.396 176.138 177.584 -0.082 0.000 1.044 114 A CA -0.590 51.418 52.037 -0.049 0.000 0.693 114 A CB 1.614 20.608 19.000 -0.009 0.000 1.272 114 A HN 1.104 nan 8.150 nan 0.000 0.402 115 V N -0.741 118.988 119.914 -0.309 0.000 2.914 115 V HA 0.954 5.074 4.120 0.000 0.000 0.314 115 V C -1.373 174.441 176.094 -0.466 0.000 1.084 115 V CA -0.968 61.160 62.300 -0.287 0.000 0.963 115 V CB 1.453 33.053 31.823 -0.371 0.000 1.025 115 V HN 0.822 nan 8.190 nan 0.000 0.432 116 Y N 1.247 121.488 120.300 -0.098 0.000 2.477 116 Y HA 0.872 5.422 4.550 0.000 0.000 0.347 116 Y C 0.227 176.122 175.900 -0.007 0.000 0.981 116 Y CA -0.428 57.653 58.100 -0.032 0.000 1.033 116 Y CB 2.428 40.895 38.460 0.011 0.000 1.245 116 Y HN 1.086 nan 8.280 nan 0.000 0.455 117 A N 2.289 125.199 122.820 0.149 0.000 2.319 117 A HA 0.609 4.929 4.320 0.000 0.000 0.310 117 A C -0.234 177.460 177.584 0.184 0.000 1.152 117 A CA -0.856 51.261 52.037 0.133 0.000 0.783 117 A CB 0.218 19.246 19.000 0.047 0.000 1.184 117 A HN 0.893 nan 8.150 nan 0.000 0.474 118 N N 1.151 119.997 118.700 0.244 0.000 2.721 118 N HA -0.216 4.524 4.740 0.000 0.000 0.249 118 N C 1.014 176.597 175.510 0.122 0.000 1.072 118 N CA 2.608 55.781 53.050 0.205 0.000 0.710 118 N CB -1.168 37.429 38.487 0.182 0.000 0.993 118 N HN 2.127 nan 8.380 nan 0.000 0.547 119 G N -2.698 106.185 108.800 0.138 0.000 2.179 119 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 119 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 119 G C 0.001 174.973 174.900 0.120 0.000 0.977 119 G CA 0.569 45.696 45.100 0.046 0.000 0.641 119 G HN 0.580 nan 8.290 nan 0.000 0.533 120 S N 2.285 118.097 115.700 0.187 0.000 2.501 120 S HA 0.679 5.149 4.470 0.000 0.000 0.301 120 S C -2.302 172.427 174.600 0.216 0.000 1.096 120 S CA -1.003 57.309 58.200 0.186 0.000 1.063 120 S CB 2.823 66.080 63.200 0.095 0.000 1.042 120 S HN 0.287 nan 8.310 nan 0.000 0.494 121 P HA 0.179 nan 4.420 nan 0.000 0.271 121 P C -0.196 176.973 177.300 -0.219 0.000 1.220 121 P CA -0.209 62.734 63.100 -0.262 0.000 0.768 121 P CB 0.502 32.120 31.700 -0.137 0.000 0.848 122 c N 2.584 120.992 118.600 -0.319 0.000 2.674 122 c HA 0.521 5.092 4.570 0.000 0.000 0.276 122 c C 1.319 175.302 174.090 -0.179 0.000 1.300 122 c CA 0.908 57.121 56.329 -0.194 0.000 1.732 122 c CB -0.638 41.762 42.510 -0.183 0.000 2.076 122 c HN 0.855 nan 8.230 nan 0.000 0.548 123 G N 0.185 108.844 108.800 -0.236 0.000 2.369 123 G HA2 0.412 4.372 3.960 0.000 0.000 0.307 123 G HA3 0.412 4.372 3.960 0.000 0.000 0.307 123 G C -0.810 173.989 174.900 -0.168 0.000 1.327 123 G CA 0.088 45.091 45.100 -0.162 0.000 0.963 123 G HN 0.399 nan 8.290 nan 0.000 0.590 124 T N -2.409 112.085 114.554 -0.100 0.000 2.887 124 T HA 0.846 5.196 4.350 0.000 0.000 0.292 124 T C -0.352 174.328 174.700 -0.033 0.000 1.087 124 T CA -0.749 61.310 62.100 -0.068 0.000 1.009 124 T CB 2.208 71.049 68.868 -0.046 0.000 1.203 124 T HN 0.856 nan 8.240 nan 0.000 0.518 125 M N 1.416 121.012 119.600 -0.008 0.000 2.378 125 M HA 0.423 4.903 4.480 0.000 0.000 0.289 125 M C -1.115 175.202 176.300 0.029 0.000 1.136 125 M CA -0.757 54.548 55.300 0.008 0.000 0.917 125 M CB 2.634 35.239 32.600 0.008 0.000 1.669 125 M HN 0.717 nan 8.290 nan 0.000 0.461 126 E N 1.650 121.866 120.200 0.026 0.000 2.292 126 E HA 0.349 4.699 4.350 0.000 0.000 0.258 126 E C -0.258 176.372 176.600 0.049 0.000 1.115 126 E CA -0.244 56.177 56.400 0.034 0.000 0.929 126 E CB 0.589 30.302 29.700 0.022 0.000 1.161 126 E HN 0.669 nan 8.360 nan 0.000 0.453 127 N N -0.527 118.207 118.700 0.058 0.000 2.725 127 N HA -0.151 4.589 4.740 0.000 0.000 0.251 127 N C -1.115 174.451 175.510 0.094 0.000 1.031 127 N CA 0.423 53.514 53.050 0.069 0.000 0.720 127 N CB -1.135 37.380 38.487 0.046 0.000 0.930 127 N HN 0.083 nan 8.380 nan 0.000 0.543 128 V N -0.139 119.867 119.914 0.154 0.000 2.326 128 V HA 0.545 4.665 4.120 0.000 0.000 0.281 128 V C 1.362 177.694 176.094 0.397 0.000 1.015 128 V CA 0.161 62.580 62.300 0.199 0.000 0.823 128 V CB 1.145 33.089 31.823 0.202 0.000 1.009 128 V HN 0.577 nan 8.190 nan 0.000 0.436 129 G N 3.926 112.893 108.800 0.278 0.000 2.249 129 G HA2 -0.307 3.654 3.960 0.000 0.000 0.273 129 G HA3 -0.307 3.654 3.960 0.000 0.000 0.273 129 G C 0.299 175.490 174.900 0.484 0.000 1.036 129 G CA 0.733 46.079 45.100 0.409 0.000 0.824 129 G HN 0.760 nan 8.290 nan 0.000 0.504 130 K N 0.019 120.584 120.400 0.275 0.000 2.447 130 K HA 0.406 4.726 4.320 0.000 0.000 0.281 130 K C 1.680 178.384 176.600 0.174 0.000 1.031 130 K CA 0.989 57.382 56.287 0.177 0.000 1.019 130 K CB -0.297 32.266 32.500 0.105 0.000 0.918 130 K HN 1.416 nan 8.250 nan 0.000 0.476 131 G N 2.616 111.498 108.800 0.137 0.000 2.184 131 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 131 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 131 G C -0.185 174.832 174.900 0.194 0.000 0.975 131 G CA 0.713 45.885 45.100 0.121 0.000 0.642 131 G HN 0.873 nan 8.290 nan 0.000 0.536 132 H N 0.720 119.911 119.070 0.202 0.000 2.548 132 H HA 0.654 5.210 4.556 0.000 0.000 0.331 132 H C 0.080 175.601 175.328 0.321 0.000 1.093 132 H CA 0.304 56.504 56.048 0.253 0.000 1.367 132 H CB 0.969 30.912 29.762 0.302 0.000 1.455 132 H HN 0.381 nan 8.280 nan 0.000 0.519 133 Q N 5.626 125.157 119.800 -0.448 0.000 2.325 133 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 133 Q C -0.915 174.766 176.000 -0.532 0.000 1.020 133 Q CA -0.822 54.809 55.803 -0.285 0.000 0.785 133 Q CB 0.996 29.672 28.738 -0.103 0.000 1.259 133 Q HN 0.735 nan 8.270 nan 0.000 0.452 134 I N 3.894 124.321 120.570 -0.239 0.000 2.581 134 I HA 0.001 4.171 4.170 0.000 0.000 0.285 134 I C 0.649 176.754 176.117 -0.020 0.000 1.129 134 I CA 0.032 61.289 61.300 -0.071 0.000 1.397 134 I CB 0.524 38.573 38.000 0.082 0.000 1.399 134 I HN 0.676 nan 8.210 nan 0.000 0.537 135 S N 5.457 121.164 115.700 0.012 0.000 2.573 135 S HA 0.406 4.876 4.470 0.000 0.000 0.277 135 S C 0.401 175.018 174.600 0.029 0.000 1.346 135 S CA -1.033 57.181 58.200 0.023 0.000 1.034 135 S CB 1.130 64.354 63.200 0.041 0.000 0.879 135 S HN 0.720 nan 8.310 nan 0.000 0.528 136 A N 1.418 124.252 122.820 0.023 0.000 2.520 136 A HA 0.525 4.845 4.320 0.000 0.000 0.235 136 A C 1.461 179.061 177.584 0.027 0.000 1.065 136 A CA 0.041 52.092 52.037 0.023 0.000 0.764 136 A CB -1.218 17.793 19.000 0.019 0.000 1.002 136 A HN 2.496 nan 8.150 nan 0.000 0.502 137 G N 0.708 109.525 108.800 0.027 0.000 2.131 137 G HA2 0.100 4.060 3.960 0.000 0.000 0.223 137 G HA3 0.100 4.060 3.960 0.000 0.000 0.223 137 G C 0.699 175.618 174.900 0.032 0.000 0.990 137 G CA 0.327 45.444 45.100 0.029 0.000 0.671 137 G HN 1.942 nan 8.290 nan 0.000 0.521 138 G N 0.000 108.821 108.800 0.034 0.000 2.378 138 G HA2 0.512 4.472 3.960 0.000 0.000 0.255 138 G HA3 0.512 4.472 3.960 0.000 0.000 0.255 138 G C 0.168 175.086 174.900 0.030 0.000 1.270 138 G CA 0.736 45.857 45.100 0.035 0.000 0.876 138 G HN 0.466 nan 8.290 nan 0.000 0.521 139 T N 1.738 116.309 114.554 0.029 0.000 2.767 139 T HA 0.370 4.721 4.350 0.000 0.000 0.288 139 T C 0.204 174.908 174.700 0.007 0.000 0.963 139 T CA -0.228 61.897 62.100 0.042 0.000 1.019 139 T CB 1.505 70.404 68.868 0.052 0.000 0.923 139 T HN 0.254 nan 8.240 nan 0.000 0.468 140 V N 4.679 124.600 119.914 0.013 0.000 2.394 140 V HA 0.476 4.596 4.120 0.000 0.000 0.282 140 V C -0.055 176.070 176.094 0.051 0.000 1.031 140 V CA -0.577 61.647 62.300 -0.126 0.000 0.881 140 V CB 1.598 33.235 31.823 -0.311 0.000 0.982 140 V HN 0.644 nan 8.190 nan 0.000 0.451 141 V N 5.929 125.813 119.914 -0.050 0.000 2.604 141 V HA 0.549 4.669 4.120 0.000 0.000 0.305 141 V C -0.502 175.580 176.094 -0.020 0.000 1.043 141 V CA -0.609 61.737 62.300 0.078 0.000 0.888 141 V CB 2.153 34.049 31.823 0.122 0.000 0.995 141 V HN 0.584 nan 8.190 nan 0.000 0.429 142 I N 3.328 123.941 120.570 0.073 0.000 2.404 142 I HA 0.622 4.792 4.170 0.000 0.000 0.293 142 I C 1.126 177.184 176.117 -0.098 0.000 0.992 142 I CA 0.198 61.498 61.300 0.001 0.000 1.149 142 I CB 0.743 38.820 38.000 0.128 0.000 1.315 142 I HN 0.893 nan 8.210 nan 0.000 0.446 143 G N 5.015 113.646 108.800 -0.282 0.000 2.217 143 G HA2 -0.162 3.798 3.960 0.000 0.000 0.246 143 G HA3 -0.162 3.798 3.960 0.000 0.000 0.246 143 G C 0.171 175.012 174.900 -0.099 0.000 0.990 143 G CA -0.293 44.597 45.100 -0.349 0.000 0.627 143 G HN 0.524 nan 8.290 nan 0.000 0.522 144 Q N -0.375 119.329 119.800 -0.160 0.000 2.456 144 Q HA 0.542 4.882 4.340 0.000 0.000 0.284 144 Q C -1.310 174.625 176.000 -0.107 0.000 1.061 144 Q CA -0.798 54.856 55.803 -0.250 0.000 0.799 144 Q CB 1.858 29.990 28.738 -1.010 0.000 1.445 144 Q HN 0.259 nan 8.270 nan 0.000 0.411 145 E N 1.821 122.013 120.200 -0.014 0.000 2.134 145 E HA 0.199 4.550 4.350 0.000 0.000 0.278 145 E C -1.014 175.635 176.600 0.082 0.000 0.959 145 E CA -0.302 56.074 56.400 -0.041 0.000 0.783 145 E CB 0.977 30.524 29.700 -0.255 0.000 1.095 145 E HN 0.424 nan 8.360 nan 0.000 0.399 146 Q N 2.902 122.742 119.800 0.067 0.000 2.288 146 Q HA 0.151 4.491 4.340 0.000 0.000 0.254 146 Q C -0.287 175.682 176.000 -0.053 0.000 0.932 146 Q CA -0.129 55.708 55.803 0.057 0.000 0.902 146 Q CB 1.015 29.777 28.738 0.041 0.000 1.203 146 Q HN 0.362 nan 8.270 nan 0.000 0.415 147 D N 1.102 121.441 120.400 -0.102 0.000 2.469 147 D HA 0.119 4.759 4.640 0.000 0.000 0.213 147 D C -0.364 175.868 176.300 -0.114 0.000 1.135 147 D CA 0.485 54.421 54.000 -0.107 0.000 0.834 147 D CB 0.710 41.442 40.800 -0.113 0.000 1.009 147 D HN 0.335 nan 8.370 nan 0.000 0.507 148 K N 0.317 120.635 120.400 -0.138 0.000 2.575 148 K HA 0.220 4.540 4.320 0.000 0.000 0.279 148 K C -1.136 175.391 176.600 -0.122 0.000 0.969 148 K CA -0.691 55.518 56.287 -0.130 0.000 0.868 148 K CB 1.793 34.193 32.500 -0.167 0.000 1.457 148 K HN -0.331 nan 8.250 nan 0.000 0.426 149 I N 3.146 123.667 120.570 -0.081 0.000 2.872 149 I HA 0.001 4.171 4.170 0.000 0.000 0.287 149 I C 1.374 177.448 176.117 -0.071 0.000 1.197 149 I CA 1.941 63.212 61.300 -0.050 0.000 1.390 149 I CB -0.759 37.226 38.000 -0.025 0.000 1.400 149 I HN 0.999 nan 8.210 nan 0.000 0.544 150 G N 4.478 113.260 108.800 -0.031 0.000 2.168 150 G HA2 -0.150 3.810 3.960 0.000 0.000 0.257 150 G HA3 -0.150 3.810 3.960 0.000 0.000 0.257 150 G C 0.498 175.217 174.900 -0.302 0.000 0.997 150 G CA 0.348 45.442 45.100 -0.009 0.000 0.708 150 G HN 1.215 nan 8.290 nan 0.000 0.520 151 G N -2.930 105.522 108.800 -0.580 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 0.972 175.268 174.900 -1.007 0.000 1.243 151 G CA 1.163 45.533 45.100 -1.216 0.000 0.826 151 G HN 2.019 nan 8.290 nan 0.000 0.498 152 G N -0.847 107.463 108.800 -0.816 0.000 2.273 152 G HA2 -0.102 3.858 3.960 0.000 0.000 0.280 152 G HA3 -0.102 3.858 3.960 0.000 0.000 0.280 152 G C 0.112 174.772 174.900 -0.399 0.000 1.047 152 G CA 0.473 45.289 45.100 -0.473 0.000 0.869 152 G HN 0.914 nan 8.290 nan 0.000 0.502 153 F N 0.256 119.909 119.950 -0.494 0.000 2.450 153 F HA 0.540 5.067 4.527 0.000 0.000 0.339 153 F C 1.062 176.607 175.800 -0.425 0.000 1.146 153 F CA -0.849 56.818 58.000 -0.555 0.000 1.267 153 F CB 0.635 39.081 39.000 -0.923 0.000 1.178 153 F HN 0.212 nan 8.300 nan 0.000 0.585 154 E N 0.946 121.219 120.200 0.122 0.000 2.246 154 E HA 0.180 4.530 4.350 0.000 0.000 0.266 154 E C 0.218 177.029 176.600 0.352 0.000 0.880 154 E CA -0.461 56.077 56.400 0.230 0.000 0.762 154 E CB 1.798 31.563 29.700 0.109 0.000 1.180 154 E HN 0.618 nan 8.360 nan 0.000 0.416 155 E N 1.655 122.111 120.200 0.428 0.000 2.114 155 E HA -0.275 4.075 4.350 0.000 0.000 0.199 155 E C 1.715 178.404 176.600 0.149 0.000 1.008 155 E CA 1.281 57.833 56.400 0.253 0.000 0.810 155 E CB 0.102 29.869 29.700 0.112 0.000 0.739 155 E HN 0.484 nan 8.360 nan 0.000 0.456 156 Q N 0.743 120.618 119.800 0.125 0.000 2.488 156 Q HA -0.127 4.214 4.340 0.000 0.000 0.211 156 Q C 0.598 176.685 176.000 0.144 0.000 0.967 156 Q CA 1.148 57.003 55.803 0.086 0.000 0.926 156 Q CB 0.064 28.841 28.738 0.064 0.000 0.992 156 Q HN 0.416 nan 8.270 nan 0.000 0.506 157 E N 1.163 121.484 120.200 0.202 0.000 2.526 157 E HA 0.103 4.453 4.350 0.000 0.000 0.208 157 E C -0.029 176.791 176.600 0.367 0.000 0.997 157 E CA 0.092 56.689 56.400 0.329 0.000 0.961 157 E CB 0.813 30.631 29.700 0.195 0.000 1.030 157 E HN 0.382 nan 8.360 nan 0.000 0.483 158 S N 0.231 116.091 115.700 0.267 0.000 2.614 158 S HA 0.247 4.717 4.470 0.000 0.000 0.265 158 S C -0.598 174.210 174.600 0.347 0.000 1.303 158 S CA -0.736 57.619 58.200 0.258 0.000 1.000 158 S CB 0.913 64.245 63.200 0.219 0.000 0.935 158 S HN 0.313 nan 8.310 nan 0.000 0.551 159 W N 1.282 122.636 121.300 0.089 0.000 2.538 159 W HA 0.619 5.279 4.660 0.000 0.000 0.322 159 W C -1.069 175.449 176.519 -0.001 0.000 1.028 159 W CA -0.323 57.055 57.345 0.056 0.000 1.228 159 W CB 1.710 31.094 29.460 -0.127 0.000 1.356 159 W HN 0.727 nan 8.180 nan 0.000 0.452 160 S N 3.589 118.951 115.700 -0.565 0.000 2.501 160 S HA 0.939 5.409 4.470 0.000 0.000 0.301 160 S C 0.050 173.790 174.600 -1.434 0.000 1.096 160 S CA 0.056 57.944 58.200 -0.520 0.000 1.063 160 S CB 1.604 64.826 63.200 0.037 0.000 1.042 160 S HN 0.966 nan 8.310 nan 0.000 0.494 161 G N 1.851 109.853 108.800 -1.330 0.000 2.350 161 G HA2 0.255 4.215 3.960 0.000 0.000 0.276 161 G HA3 0.255 4.215 3.960 0.000 0.000 0.276 161 G C -2.163 172.192 174.900 -0.908 0.000 1.313 161 G CA -0.864 42.957 45.100 -2.131 0.000 0.903 161 G HN 0.563 nan 8.290 nan 0.000 0.490 162 E N -0.694 119.158 120.200 -0.580 0.000 2.195 162 E HA 0.688 5.038 4.350 0.000 0.000 0.271 162 E C -0.889 175.894 176.600 0.306 0.000 0.923 162 E CA -0.634 55.743 56.400 -0.037 0.000 0.790 162 E CB 2.751 32.342 29.700 -0.182 0.000 1.155 162 E HN 0.540 nan 8.360 nan 0.000 0.402 163 L N 1.603 123.112 121.223 0.477 0.000 2.401 163 L HA 0.712 5.052 4.340 0.000 0.000 0.266 163 L C -1.160 175.830 176.870 0.200 0.000 0.991 163 L CA -0.236 54.821 54.840 0.362 0.000 0.818 163 L CB 1.978 44.205 42.059 0.280 0.000 1.321 163 L HN 0.589 nan 8.230 nan 0.000 0.413 164 S N 1.805 117.457 115.700 -0.081 0.000 2.588 164 S HA 0.384 4.854 4.470 0.000 0.000 0.269 164 S C -1.085 173.084 174.600 -0.718 0.000 1.157 164 S CA -0.312 57.647 58.200 -0.400 0.000 0.824 164 S CB 1.496 64.628 63.200 -0.113 0.000 1.126 164 S HN 0.865 nan 8.310 nan 0.000 0.464 165 D N 0.667 120.454 120.400 -1.022 0.000 2.689 165 D HA -0.158 4.482 4.640 0.000 0.000 0.237 165 D C -0.638 175.383 176.300 -0.465 0.000 1.148 165 D CA 0.636 54.317 54.000 -0.531 0.000 0.656 165 D CB -1.022 39.675 40.800 -0.171 0.000 1.050 165 D HN 0.497 nan 8.370 nan 0.000 0.426 166 L N 1.454 122.237 121.223 -0.735 0.000 2.369 166 L HA 0.252 4.593 4.340 0.000 0.000 0.279 166 L C -0.259 176.566 176.870 -0.075 0.000 1.108 166 L CA 0.528 55.180 54.840 -0.314 0.000 0.852 166 L CB 0.883 42.803 42.059 -0.232 0.000 1.169 166 L HN -0.011 nan 8.230 nan 0.000 0.452 167 Q N 5.024 124.742 119.800 -0.138 0.000 2.321 167 Q HA 0.568 4.908 4.340 0.000 0.000 0.270 167 Q C -1.358 174.389 176.000 -0.421 0.000 1.032 167 Q CA -0.545 55.059 55.803 -0.331 0.000 0.784 167 Q CB 2.474 30.983 28.738 -0.382 0.000 1.264 167 Q HN 0.473 nan 8.270 nan 0.000 0.448 168 V N 2.329 121.915 119.914 -0.547 0.000 2.588 168 V HA 0.549 4.669 4.120 0.000 0.000 0.304 168 V C -0.784 175.065 176.094 -0.409 0.000 1.042 168 V CA -0.755 61.334 62.300 -0.351 0.000 0.877 168 V CB 2.054 33.718 31.823 -0.266 0.000 0.996 168 V HN 0.616 nan 8.190 nan 0.000 0.425 169 W N 2.393 123.639 121.300 -0.090 0.000 2.781 169 W HA 0.398 5.058 4.660 0.000 0.000 0.345 169 W C -0.122 176.355 176.519 -0.070 0.000 1.085 169 W CA -0.643 56.664 57.345 -0.062 0.000 1.198 169 W CB 2.194 31.623 29.460 -0.050 0.000 1.423 169 W HN 0.739 nan 8.180 nan 0.000 0.532 170 D N 0.178 120.681 120.400 0.173 0.000 2.706 170 D HA 0.103 4.743 4.640 0.000 0.000 0.236 170 D C -0.067 176.277 176.300 0.073 0.000 1.231 170 D CA 0.284 54.335 54.000 0.085 0.000 0.828 170 D CB 0.229 41.057 40.800 0.047 0.000 1.015 170 D HN 0.338 nan 8.370 nan 0.000 0.484 171 E N -0.592 119.665 120.200 0.095 0.000 2.416 171 E HA 0.617 4.967 4.350 0.000 0.000 0.273 171 E C -1.170 175.425 176.600 -0.009 0.000 0.935 171 E CA -1.370 55.040 56.400 0.016 0.000 0.784 171 E CB 2.144 31.841 29.700 -0.004 0.000 1.301 171 E HN 0.108 nan 8.360 nan 0.000 0.454 172 A N 2.262 125.049 122.820 -0.055 0.000 2.582 172 A HA 0.344 4.664 4.320 0.000 0.000 0.336 172 A C -0.450 177.082 177.584 -0.086 0.000 1.445 172 A CA -0.469 51.537 52.037 -0.050 0.000 0.997 172 A CB -0.486 18.472 19.000 -0.071 0.000 1.148 172 A HN 0.329 nan 8.150 nan 0.000 0.514 173 L N 2.132 123.269 121.223 -0.144 0.000 2.529 173 L HA 0.125 4.465 4.340 0.000 0.000 0.287 173 L C 1.649 178.421 176.870 -0.164 0.000 1.241 173 L CA 1.007 55.704 54.840 -0.239 0.000 0.857 173 L CB 0.152 41.965 42.059 -0.410 0.000 1.113 173 L HN 0.794 nan 8.230 nan 0.000 0.504 174 T N -1.469 112.990 114.554 -0.158 0.000 2.788 174 T HA 0.142 4.492 4.350 0.000 0.000 0.287 174 T C 1.287 175.913 174.700 -0.123 0.000 1.007 174 T CA -0.182 61.871 62.100 -0.078 0.000 1.005 174 T CB 0.603 69.451 68.868 -0.034 0.000 1.012 174 T HN 0.629 nan 8.240 nan 0.000 0.530 175 T N 0.278 114.838 114.554 0.010 0.000 2.720 175 T HA -0.172 4.178 4.350 0.000 0.000 0.268 175 T C 1.650 176.312 174.700 -0.064 0.000 1.037 175 T CA 2.180 64.309 62.100 0.049 0.000 1.144 175 T CB -0.758 68.237 68.868 0.213 0.000 0.864 175 T HN 0.929 nan 8.240 nan 0.000 0.444 176 H N 1.196 120.213 119.070 -0.089 0.000 2.353 176 H HA -0.011 4.545 4.556 0.000 0.000 0.300 176 H C 2.325 177.560 175.328 -0.155 0.000 1.090 176 H CA 1.738 57.728 56.048 -0.098 0.000 1.327 176 H CB -0.214 29.504 29.762 -0.074 0.000 1.383 176 H HN 0.393 nan 8.280 nan 0.000 0.508 177 Q N -0.374 119.216 119.800 -0.350 0.000 2.124 177 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 177 Q C 2.528 178.251 176.000 -0.461 0.000 0.977 177 Q CA 1.575 57.114 55.803 -0.440 0.000 0.850 177 Q CB 0.056 28.584 28.738 -0.350 0.000 0.901 177 Q HN 0.357 nan 8.270 nan 0.000 0.429 178 V N 1.200 120.824 119.914 -0.483 0.000 2.407 178 V HA -0.261 3.859 4.120 0.000 0.000 0.248 178 V C 2.462 178.331 176.094 -0.376 0.000 1.055 178 V CA 1.956 63.954 62.300 -0.503 0.000 1.049 178 V CB -0.733 30.544 31.823 -0.910 0.000 0.662 178 V HN 0.484 nan 8.190 nan 0.000 0.455 179 S N 0.861 116.358 115.700 -0.339 0.000 2.402 179 S HA -0.207 4.263 4.470 0.000 0.000 0.229 179 S C 2.029 176.470 174.600 -0.265 0.000 1.021 179 S CA 1.722 59.778 58.200 -0.240 0.000 0.974 179 S CB -0.821 62.286 63.200 -0.155 0.000 0.800 179 S HN 0.751 nan 8.310 nan 0.000 0.484 180 T N -0.558 113.790 114.554 -0.343 0.000 3.023 180 T HA 0.139 4.489 4.350 0.000 0.000 0.266 180 T C 1.692 176.263 174.700 -0.214 0.000 1.093 180 T CA 0.795 62.731 62.100 -0.273 0.000 1.129 180 T CB -0.593 68.090 68.868 -0.310 0.000 0.899 180 T HN 0.249 nan 8.240 nan 0.000 0.491 181 V N 1.822 121.590 119.914 -0.242 0.000 2.407 181 V HA 0.095 4.215 4.120 0.000 0.000 0.245 181 V C 3.251 179.156 176.094 -0.315 0.000 1.041 181 V CA 1.387 63.587 62.300 -0.167 0.000 1.040 181 V CB -1.308 30.460 31.823 -0.091 0.000 0.671 181 V HN 0.637 nan 8.190 nan 0.000 0.455 182 A N -0.504 122.000 122.820 -0.526 0.000 1.930 182 A HA -0.094 4.226 4.320 0.000 0.000 0.217 182 A C 1.616 178.972 177.584 -0.381 0.000 1.175 182 A CA 0.938 52.481 52.037 -0.823 0.000 0.627 182 A CB -0.572 18.070 19.000 -0.597 0.000 0.815 182 A HN 0.475 nan 8.150 nan 0.000 0.443 183 S N -0.375 115.186 115.700 -0.232 0.000 2.673 183 S HA -0.016 4.454 4.470 0.000 0.000 0.308 183 S C 1.214 175.747 174.600 -0.112 0.000 1.246 183 S CA -0.121 57.997 58.200 -0.136 0.000 1.077 183 S CB 0.344 63.481 63.200 -0.104 0.000 0.814 183 S HN 0.506 nan 8.310 nan 0.000 0.503 184 c N 3.100 121.648 118.600 -0.086 0.000 2.429 184 c HA -0.060 4.510 4.570 0.000 0.000 0.277 184 c C 2.016 176.074 174.090 -0.054 0.000 1.262 184 c CA 0.433 56.718 56.329 -0.072 0.000 1.733 184 c CB -0.968 41.504 42.510 -0.063 0.000 2.010 184 c HN 0.789 nan 8.230 nan 0.000 0.483 185 N N 0.302 118.976 118.700 -0.044 0.000 2.276 185 N HA 0.136 4.876 4.740 0.000 0.000 0.212 185 N C 0.693 176.186 175.510 -0.030 0.000 1.127 185 N CA 0.221 53.253 53.050 -0.030 0.000 0.834 185 N CB 0.162 38.636 38.487 -0.022 0.000 1.014 185 N HN 0.566 nan 8.380 nan 0.000 0.491 186 G N 0.984 109.759 108.800 -0.042 0.000 2.504 186 G HA2 0.231 4.191 3.960 0.000 0.000 0.257 186 G HA3 0.231 4.191 3.960 0.000 0.000 0.257 186 G C 1.220 176.105 174.900 -0.025 0.000 1.451 186 G CA -0.475 44.600 45.100 -0.041 0.000 1.059 186 G HN 0.224 nan 8.290 nan 0.000 0.550 187 I N -3.343 117.214 120.570 -0.022 0.000 3.111 187 I HA 0.199 4.369 4.170 0.000 0.000 0.272 187 I C 0.445 176.570 176.117 0.014 0.000 1.268 187 I CA -0.022 61.277 61.300 -0.002 0.000 1.467 187 I CB -0.066 37.935 38.000 0.002 0.000 1.087 187 I HN 0.086 nan 8.210 nan 0.000 0.467 188 R N 0.457 120.961 120.500 0.007 0.000 3.059 188 R HA -0.114 4.226 4.340 0.000 0.000 0.251 188 R C -2.196 174.152 176.300 0.080 0.000 0.886 188 R CA 0.153 56.272 56.100 0.032 0.000 0.634 188 R CB -2.212 28.102 30.300 0.023 0.000 1.282 188 R HN 0.387 nan 8.270 nan 0.000 0.487 189 P HA 0.079 nan 4.420 nan 0.000 0.269 189 P C -0.077 177.358 177.300 0.225 0.000 1.217 189 P CA 0.129 63.363 63.100 0.224 0.000 0.783 189 P CB 0.608 32.508 31.700 0.333 0.000 0.898 190 R N 0.967 121.566 120.500 0.165 0.000 2.437 190 R HA 0.542 4.882 4.340 0.000 0.000 0.310 190 R C 0.430 176.534 176.300 -0.327 0.000 0.955 190 R CA -0.823 55.250 56.100 -0.045 0.000 0.851 190 R CB 1.631 31.927 30.300 -0.008 0.000 1.161 190 R HN 0.551 nan 8.270 nan 0.000 0.446 191 G N 1.330 109.582 108.800 -0.913 0.000 2.554 191 G HA2 -0.103 3.857 3.960 0.000 0.000 0.238 191 G HA3 -0.103 3.857 3.960 0.000 0.000 0.238 191 G C 0.830 175.298 174.900 -0.719 0.000 1.259 191 G CA -0.505 43.611 45.100 -1.640 0.000 0.843 191 G HN 0.828 nan 8.290 nan 0.000 0.582 192 N N 0.802 119.164 118.700 -0.564 0.000 2.424 192 N HA -0.093 4.647 4.740 0.000 0.000 0.178 192 N C 1.560 176.987 175.510 -0.138 0.000 1.060 192 N CA 0.868 53.815 53.050 -0.171 0.000 0.901 192 N CB 0.121 38.616 38.487 0.014 0.000 0.979 192 N HN 0.263 nan 8.380 nan 0.000 0.451 193 V N 0.656 120.455 119.914 -0.192 0.000 2.436 193 V HA 0.271 4.391 4.120 0.000 0.000 0.240 193 V C 1.086 177.093 176.094 -0.145 0.000 1.040 193 V CA 0.719 62.944 62.300 -0.125 0.000 1.052 193 V CB 0.173 31.932 31.823 -0.107 0.000 0.707 193 V HN 0.132 nan 8.190 nan 0.000 0.469 194 I N -0.018 120.421 120.570 -0.218 0.000 2.499 194 I HA 0.371 4.541 4.170 0.000 0.000 0.288 194 I C -0.746 175.275 176.117 -0.160 0.000 1.048 194 I CA -0.036 61.157 61.300 -0.178 0.000 1.062 194 I CB 2.075 39.906 38.000 -0.282 0.000 1.238 194 I HN 0.072 nan 8.210 nan 0.000 0.426 195 S N 6.771 122.456 115.700 -0.026 0.000 2.498 195 S HA 0.272 4.742 4.470 0.000 0.000 0.317 195 S C -0.619 174.113 174.600 0.219 0.000 1.090 195 S CA -0.560 57.650 58.200 0.016 0.000 1.089 195 S CB 0.877 64.070 63.200 -0.012 0.000 0.997 195 S HN 0.618 nan 8.310 nan 0.000 0.470 196 W N 7.489 128.810 121.300 0.035 0.000 2.513 196 W HA -0.053 4.607 4.660 0.000 0.000 0.339 196 W C 0.186 176.797 176.519 0.155 0.000 1.257 196 W CA 0.145 57.568 57.345 0.131 0.000 1.280 196 W CB 0.097 29.610 29.460 0.087 0.000 1.214 196 W HN 0.806 nan 8.180 nan 0.000 0.567 197 M N 2.810 122.262 119.600 -0.247 0.000 2.907 197 M HA -0.303 4.177 4.480 0.000 0.000 0.186 197 M C 0.410 176.650 176.300 -0.099 0.000 0.631 197 M CA 1.630 56.750 55.300 -0.301 0.000 0.700 197 M CB -2.183 30.175 32.600 -0.404 0.000 2.523 197 M HN 0.626 nan 8.290 nan 0.000 0.323 198 E N -0.566 119.646 120.200 0.020 0.000 2.511 198 E HA 0.121 4.472 4.350 0.000 0.000 0.209 198 E C -0.107 176.527 176.600 0.056 0.000 0.986 198 E CA -0.042 56.370 56.400 0.020 0.000 0.974 198 E CB 0.790 30.509 29.700 0.031 0.000 1.030 198 E HN 0.431 nan 8.360 nan 0.000 0.490 199 D N 1.028 121.518 120.400 0.150 0.000 2.481 199 D HA 0.186 4.826 4.640 0.000 0.000 0.246 199 D C -0.748 175.708 176.300 0.260 0.000 1.109 199 D CA -0.129 54.010 54.000 0.232 0.000 0.845 199 D CB 2.021 43.019 40.800 0.331 0.000 1.160 199 D HN -0.140 nan 8.370 nan 0.000 0.534 200 S N 1.770 117.516 115.700 0.076 0.000 2.558 200 S HA 0.244 4.714 4.470 0.000 0.000 0.288 200 S C -0.059 174.490 174.600 -0.084 0.000 1.318 200 S CA 0.051 58.182 58.200 -0.114 0.000 1.056 200 S CB -0.008 63.129 63.200 -0.106 0.000 0.853 200 S HN 0.402 nan 8.310 nan 0.000 0.505 201 F N -0.946 118.827 119.950 -0.295 0.000 2.619 201 F HA 0.698 5.225 4.527 0.000 0.000 0.308 201 F C -1.072 174.561 175.800 -0.277 0.000 1.097 201 F CA -1.547 56.183 58.000 -0.449 0.000 0.953 201 F CB 0.462 38.861 39.000 -1.002 0.000 1.287 201 F HN 0.220 nan 8.300 nan 0.000 0.446 202 V N 2.335 122.266 119.914 0.027 0.000 2.546 202 V HA 0.704 4.824 4.120 0.000 0.000 0.284 202 V C 0.343 176.467 176.094 0.050 0.000 1.050 202 V CA -0.260 62.038 62.300 -0.004 0.000 0.981 202 V CB 0.845 32.676 31.823 0.013 0.000 0.990 202 V HN 1.116 nan 8.190 nan 0.000 0.474 203 A N 3.575 126.398 122.820 0.003 0.000 2.304 203 A HA 0.758 5.078 4.320 0.000 0.000 0.323 203 A C -0.655 176.876 177.584 -0.088 0.000 1.195 203 A CA -0.343 51.688 52.037 -0.010 0.000 0.826 203 A CB 1.043 20.062 19.000 0.032 0.000 1.184 203 A HN 0.797 nan 8.150 nan 0.000 0.496 204 D N 0.682 120.980 120.400 -0.170 0.000 2.583 204 D HA 0.422 5.062 4.640 0.000 0.000 0.248 204 D C -1.072 175.239 176.300 0.019 0.000 1.209 204 D CA 0.158 54.108 54.000 -0.083 0.000 0.848 204 D CB 1.450 42.201 40.800 -0.083 0.000 1.431 204 D HN 0.499 nan 8.370 nan 0.000 0.436 205 D N 1.020 121.481 120.400 0.101 0.000 2.699 205 D HA -0.088 4.552 4.640 0.000 0.000 0.239 205 D C 0.714 177.066 176.300 0.087 0.000 1.136 205 D CA 1.701 55.783 54.000 0.137 0.000 0.668 205 D CB -1.259 39.694 40.800 0.255 0.000 1.060 205 D HN 0.852 nan 8.370 nan 0.000 0.429 206 G N -1.460 107.366 108.800 0.044 0.000 2.198 206 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 206 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 206 G C 0.552 175.451 174.900 -0.003 0.000 1.042 206 G CA 0.522 45.636 45.100 0.024 0.000 0.791 206 G HN 1.227 nan 8.290 nan 0.000 0.502 207 V N -1.714 118.171 119.914 -0.048 0.000 2.924 207 V HA 0.700 4.820 4.120 0.000 0.000 0.305 207 V C 0.984 177.024 176.094 -0.090 0.000 1.073 207 V CA -0.863 61.348 62.300 -0.148 0.000 1.098 207 V CB 1.350 32.991 31.823 -0.303 0.000 1.000 207 V HN 0.348 nan 8.190 nan 0.000 0.484 208 I N 3.045 123.562 120.570 -0.088 0.000 2.378 208 I HA 0.406 4.576 4.170 0.000 0.000 0.291 208 I C -0.418 175.703 176.117 0.006 0.000 0.992 208 I CA -0.795 60.495 61.300 -0.016 0.000 1.154 208 I CB 1.821 39.837 38.000 0.026 0.000 1.315 208 I HN 0.428 nan 8.210 nan 0.000 0.448 209 V N 5.838 125.768 119.914 0.027 0.000 2.432 209 V HA 0.740 4.860 4.120 0.000 0.000 0.275 209 V C 0.641 176.781 176.094 0.078 0.000 1.043 209 V CA 0.004 62.339 62.300 0.058 0.000 0.925 209 V CB 0.754 32.599 31.823 0.035 0.000 0.985 209 V HN 1.024 nan 8.190 nan 0.000 0.466 210 G N 4.686 113.556 108.800 0.116 0.000 2.846 210 G HA2 0.662 4.622 3.960 0.000 0.000 0.299 210 G HA3 0.662 4.622 3.960 0.000 0.000 0.299 210 G C -1.572 173.405 174.900 0.129 0.000 1.242 210 G CA -0.596 44.578 45.100 0.123 0.000 0.800 210 G HN 0.350 nan 8.290 nan 0.000 0.538 211 I N 1.042 121.683 120.570 0.119 0.000 2.509 211 I HA 0.466 4.636 4.170 0.000 0.000 0.293 211 I C 0.173 176.267 176.117 -0.039 0.000 1.020 211 I CA -0.718 60.590 61.300 0.012 0.000 1.088 211 I CB 1.519 39.464 38.000 -0.091 0.000 1.267 211 I HN 0.437 nan 8.210 nan 0.000 0.430 212 S N 4.803 120.439 115.700 -0.107 0.000 2.499 212 S HA 0.327 4.797 4.470 0.000 0.000 0.279 212 S C 0.052 174.401 174.600 -0.417 0.000 1.219 212 S CA -0.108 58.001 58.200 -0.151 0.000 1.062 212 S CB 0.126 63.094 63.200 -0.386 0.000 0.978 212 S HN 0.575 nan 8.310 nan 0.000 0.489 213 H N 4.103 123.152 119.070 -0.036 0.000 2.469 213 H HA 0.300 4.856 4.556 0.000 0.000 0.286 213 H C 1.142 176.372 175.328 -0.164 0.000 1.106 213 H CA -0.094 55.927 56.048 -0.045 0.000 1.055 213 H CB 0.168 29.975 29.762 0.076 0.000 1.618 213 H HN 0.686 nan 8.280 nan 0.000 0.559 214 M N -0.765 118.533 119.600 -0.503 0.000 2.132 214 M HA -0.153 4.327 4.480 0.000 0.000 0.263 214 M C 0.900 177.061 176.300 -0.232 0.000 1.065 214 M CA 1.798 56.769 55.300 -0.549 0.000 1.122 214 M CB 0.084 32.039 32.600 -1.074 0.000 1.365 214 M HN 0.453 nan 8.290 nan 0.000 0.411 215 c N -0.531 117.933 118.600 -0.226 0.000 2.480 215 c HA 0.252 4.822 4.570 0.000 0.000 0.304 215 c C 1.110 175.163 174.090 -0.062 0.000 1.399 215 c CA -0.248 56.008 56.329 -0.123 0.000 1.900 215 c CB 0.156 42.588 42.510 -0.129 0.000 2.194 215 c HN 0.422 nan 8.230 nan 0.000 0.550 216 S N 0.894 116.557 115.700 -0.062 0.000 2.449 216 S HA 0.644 5.114 4.470 0.000 0.000 0.310 216 S C -0.440 174.205 174.600 0.075 0.000 1.096 216 S CA -0.330 57.867 58.200 -0.006 0.000 1.095 216 S CB 0.966 64.153 63.200 -0.022 0.000 1.007 216 S HN 0.257 nan 8.310 nan 0.000 0.474 217 L N 0.000 121.291 121.223 0.113 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.956 54.840 0.194 0.000 0.813 217 L CB 0.000 42.112 42.059 0.089 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502