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_D 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 V N 3.529 123.449 119.914 0.010 0.000 2.488 2 V HA 0.320 4.440 4.120 -0.000 0.000 0.277 2 V C -0.291 175.805 176.094 0.004 0.000 1.046 2 V CA -0.276 62.027 62.300 0.004 0.000 0.986 2 V CB 1.148 32.973 31.823 0.004 0.000 0.989 2 V HN 0.590 nan 8.190 nan 0.000 0.475 3 D N 3.077 123.479 120.400 0.003 0.000 2.302 3 D HA 0.147 4.787 4.640 -0.000 0.000 0.248 3 D C 1.069 177.385 176.300 0.027 0.000 1.094 3 D CA -0.324 53.684 54.000 0.014 0.000 0.897 3 D CB 1.681 42.490 40.800 0.016 0.000 1.200 3 D HN 0.539 nan 8.370 nan 0.000 0.429 4 I N 3.488 124.075 120.570 0.028 0.000 2.567 4 I HA -0.212 3.958 4.170 -0.000 0.000 0.257 4 I C 2.164 178.348 176.117 0.111 0.000 1.184 4 I CA 0.883 62.200 61.300 0.030 0.000 1.451 4 I CB 0.102 38.099 38.000 -0.006 0.000 1.089 4 I HN 0.357 nan 8.210 nan 0.000 0.441 5 R N 0.210 120.795 120.500 0.142 0.000 2.280 5 R HA -0.087 4.253 4.340 -0.000 0.000 0.207 5 R C 0.877 177.314 176.300 0.228 0.000 1.043 5 R CA 0.873 57.122 56.100 0.248 0.000 1.006 5 R CB -0.059 30.328 30.300 0.144 0.000 0.885 5 R HN 0.388 nan 8.270 nan 0.000 0.467 6 D N -0.071 120.403 120.400 0.123 0.000 2.349 6 D HA 0.033 4.673 4.640 -0.000 0.000 0.214 6 D C -0.079 176.280 176.300 0.097 0.000 1.063 6 D CA 0.187 54.208 54.000 0.035 0.000 0.847 6 D CB 0.537 41.298 40.800 -0.064 0.000 0.933 6 D HN -0.089 nan 8.370 nan 0.000 0.513 7 V N 2.104 122.159 119.914 0.235 0.000 2.740 7 V HA 0.019 4.139 4.120 -0.000 0.000 0.303 7 V C 0.614 176.988 176.094 0.466 0.000 1.054 7 V CA 0.267 62.724 62.300 0.262 0.000 1.106 7 V CB 0.913 32.838 31.823 0.170 0.000 0.957 7 V HN 0.141 nan 8.190 nan 0.000 0.486 8 K N 4.644 125.254 120.400 0.349 0.000 2.395 8 K HA 0.729 5.049 4.320 -0.000 0.000 0.247 8 K C -1.639 175.163 176.600 0.338 0.000 0.973 8 K CA -0.969 55.557 56.287 0.398 0.000 0.828 8 K CB 2.345 35.071 32.500 0.377 0.000 1.272 8 K HN 0.332 nan 8.250 nan 0.000 0.439 9 I N 1.783 122.536 120.570 0.305 0.000 2.465 9 I HA 0.225 4.394 4.170 -0.000 0.000 0.291 9 I C -0.700 175.378 176.117 -0.066 0.000 1.014 9 I CA -0.635 60.703 61.300 0.063 0.000 1.093 9 I CB 1.784 39.751 38.000 -0.054 0.000 1.267 9 I HN 0.681 nan 8.210 nan 0.000 0.431 10 S N 6.098 121.712 115.700 -0.142 0.000 2.462 10 S HA 0.584 5.054 4.470 -0.000 0.000 0.294 10 S C -0.581 173.864 174.600 -0.258 0.000 1.144 10 S CA -0.345 57.808 58.200 -0.078 0.000 1.088 10 S CB 0.592 63.836 63.200 0.072 0.000 1.009 10 S HN 0.259 nan 8.310 nan 0.000 0.484 11 F N 3.769 123.734 119.950 0.025 0.000 2.291 11 F HA 0.350 4.877 4.527 -0.000 0.000 0.368 11 F C -1.711 174.120 175.800 0.051 0.000 1.085 11 F CA -2.113 55.913 58.000 0.044 0.000 1.165 11 F CB 0.701 39.738 39.000 0.061 0.000 1.429 11 F HN 0.410 nan 8.300 nan 0.000 0.503 12 P HA -0.077 nan 4.420 nan 0.000 0.217 12 P C 0.360 177.782 177.300 0.203 0.000 1.162 12 P CA 1.574 64.798 63.100 0.207 0.000 0.901 12 P CB 0.256 32.025 31.700 0.114 0.000 0.793 13 G N -3.776 105.124 108.800 0.165 0.000 2.368 13 G HA2 0.294 4.254 3.960 -0.000 0.000 0.301 13 G HA3 0.294 4.254 3.960 -0.000 0.000 0.301 13 G C -1.427 173.526 174.900 0.089 0.000 1.640 13 G CA -0.692 44.485 45.100 0.128 0.000 0.941 13 G HN -0.147 nan 8.290 nan 0.000 0.695 14 T N 1.143 115.742 114.554 0.074 0.000 2.824 14 T HA 0.697 5.047 4.350 -0.000 0.000 0.280 14 T C -0.168 174.500 174.700 -0.052 0.000 0.995 14 T CA -0.391 61.724 62.100 0.025 0.000 1.009 14 T CB 1.444 70.385 68.868 0.123 0.000 0.955 14 T HN 0.910 nan 8.240 nan 0.000 0.452 15 Q N 2.355 122.050 119.800 -0.176 0.000 2.444 15 Q HA 0.282 4.622 4.340 -0.000 0.000 0.239 15 Q C -1.030 174.770 176.000 -0.333 0.000 0.853 15 Q CA -0.946 54.750 55.803 -0.179 0.000 0.856 15 Q CB 0.689 29.370 28.738 -0.096 0.000 1.413 15 Q HN 0.421 nan 8.270 nan 0.000 0.437 16 N N 4.587 123.059 118.700 -0.380 0.000 2.151 16 N HA -0.064 4.676 4.740 -0.000 0.000 0.265 16 N C -1.402 173.983 175.510 -0.208 0.000 1.254 16 N CA -0.013 52.801 53.050 -0.394 0.000 0.823 16 N CB 0.829 39.296 38.487 -0.033 0.000 1.061 16 N HN 0.632 nan 8.380 nan 0.000 0.472 17 P HA 0.124 nan 4.420 nan 0.000 0.258 17 P C -0.505 176.607 177.300 -0.313 0.000 1.416 17 P CA 0.178 63.179 63.100 -0.164 0.000 0.927 17 P CB 0.310 32.031 31.700 0.035 0.000 1.444 18 K N 1.022 121.150 120.400 -0.453 0.000 2.262 18 K HA 0.302 4.622 4.320 -0.000 0.000 0.282 18 K C -0.753 175.568 176.600 -0.464 0.000 1.066 18 K CA -0.357 55.762 56.287 -0.280 0.000 0.901 18 K CB 0.454 32.873 32.500 -0.135 0.000 1.089 18 K HN 0.035 nan 8.250 nan 0.000 0.476 19 F N 4.892 124.957 119.950 0.192 0.000 2.564 19 F HA 0.219 4.746 4.527 0.000 0.000 0.361 19 F C -1.917 174.036 175.800 0.256 0.000 1.161 19 F CA -2.417 55.698 58.000 0.191 0.000 1.198 19 F CB 1.208 40.351 39.000 0.239 0.000 1.424 19 F HN 0.255 nan 8.300 nan 0.000 0.517 20 P HA 0.041 nan 4.420 nan 0.000 0.264 20 P C -0.569 177.015 177.300 0.473 0.000 1.193 20 P CA 0.857 64.156 63.100 0.332 0.000 0.763 20 P CB 0.773 32.634 31.700 0.268 0.000 0.810 21 H N 1.636 120.869 119.070 0.270 0.000 2.917 21 H HA 0.497 5.053 4.556 -0.000 0.000 0.299 21 H C -1.857 173.611 175.328 0.233 0.000 1.418 21 H CA -0.960 55.254 56.048 0.276 0.000 1.138 21 H CB 0.309 30.047 29.762 -0.040 0.000 1.830 21 H HN 0.204 nan 8.280 nan 0.000 0.514 22 L N 0.995 122.346 121.223 0.213 0.000 2.370 22 L HA 0.637 4.977 4.340 -0.000 0.000 0.266 22 L C -0.046 176.920 176.870 0.159 0.000 1.002 22 L CA -0.881 53.968 54.840 0.016 0.000 0.818 22 L CB 2.573 44.516 42.059 -0.193 0.000 1.325 22 L HN 0.547 nan 8.230 nan 0.000 0.418 23 R N 1.846 122.411 120.500 0.108 0.000 2.502 23 R HA 0.433 4.773 4.340 -0.000 0.000 0.298 23 R C -1.573 174.788 176.300 0.101 0.000 1.018 23 R CA -0.594 55.626 56.100 0.199 0.000 0.899 23 R CB 1.380 31.853 30.300 0.289 0.000 1.181 23 R HN 0.357 nan 8.270 nan 0.000 0.444 24 F N 4.364 124.418 119.950 0.174 0.000 2.484 24 F HA 0.058 4.585 4.527 0.000 0.000 0.360 24 F C 1.947 177.822 175.800 0.126 0.000 1.101 24 F CA -0.150 57.961 58.000 0.185 0.000 1.251 24 F CB 0.740 39.827 39.000 0.146 0.000 1.132 24 F HN 0.411 nan 8.300 nan 0.000 0.570 25 M N 0.686 120.421 119.600 0.225 0.000 2.159 25 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 25 M C 0.722 177.102 176.300 0.134 0.000 1.063 25 M CA 1.328 56.709 55.300 0.136 0.000 1.110 25 M CB -0.796 31.849 32.600 0.074 0.000 1.374 25 M HN 0.595 nan 8.290 nan 0.000 0.411 26 Q N 1.598 121.499 119.800 0.168 0.000 2.271 26 Q HA 0.223 4.563 4.340 -0.000 0.000 0.258 26 Q C -0.434 175.632 176.000 0.110 0.000 0.936 26 Q CA -0.375 55.498 55.803 0.116 0.000 0.909 26 Q CB 1.539 30.335 28.738 0.097 0.000 1.253 26 Q HN 0.378 nan 8.270 nan 0.000 0.440 27 T N 0.936 115.534 114.554 0.074 0.000 2.868 27 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 27 T C 0.498 175.221 174.700 0.037 0.000 1.028 27 T CA -0.695 61.439 62.100 0.056 0.000 1.059 27 T CB 0.480 69.373 68.868 0.043 0.000 0.991 27 T HN 0.516 nan 8.240 nan 0.000 0.531 28 L N 2.502 123.740 121.223 0.024 0.000 2.453 28 L HA 0.424 4.764 4.340 -0.000 0.000 0.261 28 L C -1.567 175.313 176.870 0.017 0.000 1.179 28 L CA -2.217 52.631 54.840 0.013 0.000 0.813 28 L CB 0.247 42.311 42.059 0.010 0.000 1.110 28 L HN 0.582 nan 8.230 nan 0.000 0.466 29 P HA 0.223 nan 4.420 nan 0.000 0.284 29 P C -1.116 176.194 177.300 0.018 0.000 1.292 29 P CA -0.593 62.516 63.100 0.015 0.000 0.800 29 P CB 0.889 32.597 31.700 0.012 0.000 1.188 30 A N 0.164 122.995 122.820 0.017 0.000 2.462 30 A HA 0.487 4.806 4.320 -0.000 0.000 0.243 30 A C 0.303 177.902 177.584 0.025 0.000 1.076 30 A CA -0.067 51.981 52.037 0.018 0.000 0.773 30 A CB -0.503 18.502 19.000 0.010 0.000 1.010 30 A HN 0.448 nan 8.150 nan 0.000 0.493 31 V N 0.238 120.178 119.914 0.044 0.000 3.007 31 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 31 V C 0.242 176.398 176.094 0.103 0.000 1.120 31 V CA -0.883 61.455 62.300 0.064 0.000 0.980 31 V CB 1.880 33.750 31.823 0.078 0.000 1.033 31 V HN 0.925 nan 8.190 nan 0.000 0.429 32 R N 0.570 121.099 120.500 0.048 0.000 2.335 32 R HA 0.423 4.763 4.340 -0.000 0.000 0.210 32 R C 0.015 176.184 176.300 -0.218 0.000 0.892 32 R CA 0.074 56.161 56.100 -0.021 0.000 1.048 32 R CB 0.652 30.908 30.300 -0.073 0.000 1.067 32 R HN 0.847 nan 8.270 nan 0.000 0.524 33 Q N 0.328 120.074 119.800 -0.089 0.000 2.418 33 Q HA 0.525 4.865 4.340 -0.000 0.000 0.282 33 Q C -1.916 174.147 176.000 0.104 0.000 1.044 33 Q CA -0.920 54.786 55.803 -0.161 0.000 0.813 33 Q CB 2.909 31.546 28.738 -0.167 0.000 1.428 33 Q HN -0.125 nan 8.270 nan 0.000 0.402 34 L N 0.294 121.640 121.223 0.205 0.000 2.549 34 L HA 0.550 4.890 4.340 -0.000 0.000 0.259 34 L C -1.637 175.312 176.870 0.132 0.000 0.934 34 L CA 0.157 55.052 54.840 0.092 0.000 0.865 34 L CB 2.819 44.767 42.059 -0.185 0.000 1.352 34 L HN 0.659 nan 8.230 nan 0.000 0.410 35 T N 3.469 118.085 114.554 0.103 0.000 2.840 35 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 35 T C -1.123 173.648 174.700 0.118 0.000 0.991 35 T CA -0.393 61.807 62.100 0.167 0.000 0.964 35 T CB 1.522 70.496 68.868 0.177 0.000 0.954 35 T HN 0.270 nan 8.240 nan 0.000 0.438 36 V N 3.211 123.149 119.914 0.040 0.000 2.378 36 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 36 V C -0.175 175.929 176.094 0.017 0.000 1.016 36 V CA -0.715 61.501 62.300 -0.140 0.000 0.840 36 V CB 1.084 32.611 31.823 -0.493 0.000 0.994 36 V HN 1.015 nan 8.190 nan 0.000 0.431 37 c N 5.425 124.054 118.600 0.047 0.000 2.561 37 c HA 0.960 5.530 4.570 -0.000 0.000 0.319 37 c C -0.299 173.722 174.090 -0.115 0.000 1.198 37 c CA -0.487 55.876 56.329 0.055 0.000 1.665 37 c CB 1.570 44.275 42.510 0.325 0.000 2.258 37 c HN 0.969 nan 8.230 nan 0.000 0.493 38 Q N 1.665 121.264 119.800 -0.335 0.000 2.776 38 Q HA 0.408 4.748 4.340 -0.000 0.000 0.289 38 Q C -2.025 173.728 176.000 -0.412 0.000 0.912 38 Q CA -0.758 54.845 55.803 -0.334 0.000 0.789 38 Q CB 1.102 29.668 28.738 -0.285 0.000 1.498 38 Q HN 0.794 nan 8.270 nan 0.000 0.408 39 R N 1.214 121.592 120.500 -0.202 0.000 2.346 39 R HA 0.748 5.088 4.340 -0.000 0.000 0.311 39 R C -0.047 176.431 176.300 0.296 0.000 0.983 39 R CA -0.351 55.762 56.100 0.021 0.000 0.880 39 R CB 1.035 31.293 30.300 -0.070 0.000 1.100 39 R HN 0.660 nan 8.270 nan 0.000 0.453 40 I N -1.644 119.178 120.570 0.420 0.000 2.730 40 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 40 I C -1.035 175.245 176.117 0.272 0.000 1.089 40 I CA -1.001 60.520 61.300 0.369 0.000 1.041 40 I CB 2.462 40.525 38.000 0.105 0.000 1.235 40 I HN 0.438 nan 8.210 nan 0.000 0.423 41 K N 6.425 126.755 120.400 -0.117 0.000 2.575 41 K HA 0.517 4.837 4.320 -0.000 0.000 0.236 41 K C -2.786 173.668 176.600 -0.244 0.000 0.976 41 K CA -1.743 54.308 56.287 -0.394 0.000 0.985 41 K CB 1.693 33.517 32.500 -1.128 0.000 1.198 41 K HN 0.434 nan 8.250 nan 0.000 0.464 42 P HA 0.061 nan 4.420 nan 0.000 0.275 42 P C -0.257 176.941 177.300 -0.170 0.000 1.227 42 P CA -0.345 62.629 63.100 -0.210 0.000 0.781 42 P CB 0.528 32.264 31.700 0.059 0.000 0.906 43 F N 0.724 120.353 119.950 -0.534 0.000 2.731 43 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 43 F C 1.242 176.922 175.800 -0.199 0.000 1.106 43 F CA 0.247 58.050 58.000 -0.328 0.000 1.329 43 F CB -0.768 38.054 39.000 -0.297 0.000 1.100 43 F HN 0.456 nan 8.300 nan 0.000 0.592 44 H N -4.184 114.879 119.070 -0.010 0.000 3.012 44 H HA 0.539 5.095 4.556 -0.000 0.000 0.367 44 H C 0.623 175.960 175.328 0.015 0.000 1.211 44 H CA -1.156 54.889 56.048 -0.005 0.000 1.139 44 H CB 0.766 30.513 29.762 -0.025 0.000 1.838 44 H HN -0.249 nan 8.280 nan 0.000 0.550 45 R N 0.400 121.031 120.500 0.219 0.000 2.119 45 R HA -0.014 4.326 4.340 -0.000 0.000 0.222 45 R C 0.187 176.628 176.300 0.235 0.000 1.088 45 R CA 0.612 56.817 56.100 0.175 0.000 0.984 45 R CB -0.141 30.224 30.300 0.110 0.000 0.884 45 R HN 0.775 nan 8.270 nan 0.000 0.447 46 N N 1.524 120.359 118.700 0.225 0.000 2.416 46 N HA -0.049 4.691 4.740 -0.000 0.000 0.246 46 N C -0.450 175.193 175.510 0.222 0.000 1.260 46 N CA 0.266 53.386 53.050 0.117 0.000 0.897 46 N CB 0.216 38.679 38.487 -0.041 0.000 1.110 46 N HN -0.213 nan 8.380 nan 0.000 0.439 47 T N 0.060 114.665 114.554 0.086 0.000 2.933 47 T HA 0.361 4.711 4.350 -0.000 0.000 0.306 47 T C 0.671 175.487 174.700 0.192 0.000 1.045 47 T CA 0.141 62.309 62.100 0.114 0.000 1.143 47 T CB 0.224 69.062 68.868 -0.051 0.000 1.003 47 T HN 0.702 nan 8.240 nan 0.000 0.540 48 G N 1.477 110.414 108.800 0.228 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 -1.857 173.106 174.900 0.104 0.000 1.411 48 G CA -0.779 44.535 45.100 0.357 0.000 0.991 48 G HN 0.571 nan 8.290 nan 0.000 0.509 49 Y N 1.482 121.885 120.300 0.173 0.000 2.326 49 Y HA 0.426 4.976 4.550 -0.000 0.000 0.337 49 Y C 1.316 177.171 175.900 -0.075 0.000 1.023 49 Y CA -0.569 57.548 58.100 0.029 0.000 1.143 49 Y CB 1.704 40.170 38.460 0.011 0.000 1.183 49 Y HN 0.390 nan 8.280 nan 0.000 0.485 50 I N 1.381 121.880 120.570 -0.118 0.000 2.522 50 I HA -0.033 4.137 4.170 -0.000 0.000 0.240 50 I C 0.048 176.108 176.117 -0.094 0.000 1.078 50 I CA 0.481 61.592 61.300 -0.315 0.000 1.422 50 I CB 0.266 37.920 38.000 -0.577 0.000 1.188 50 I HN 0.373 nan 8.210 nan 0.000 0.442 51 F N 1.615 121.468 119.950 -0.162 0.000 2.388 51 F HA 0.452 4.979 4.527 -0.000 0.000 0.358 51 F C 0.065 175.880 175.800 0.024 0.000 1.122 51 F CA -0.504 57.462 58.000 -0.055 0.000 1.056 51 F CB 1.215 40.185 39.000 -0.049 0.000 1.155 51 F HN -0.238 nan 8.300 nan 0.000 0.461 52 S N 6.611 122.162 115.700 -0.248 0.000 2.552 52 S HA 0.541 5.011 4.470 -0.000 0.000 0.314 52 S C -1.272 173.173 174.600 -0.258 0.000 1.099 52 S CA -0.544 57.573 58.200 -0.138 0.000 1.070 52 S CB 0.830 63.981 63.200 -0.081 0.000 0.998 52 S HN 0.845 nan 8.310 nan 0.000 0.474 53 C N 5.276 124.524 119.300 -0.086 0.000 2.345 53 C HA 0.923 5.383 4.460 -0.000 0.000 0.323 53 C C 0.010 175.001 174.990 0.002 0.000 1.276 53 C CA -0.060 58.923 59.018 -0.059 0.000 1.543 53 C CB -0.330 27.451 27.740 0.068 0.000 2.211 53 C HN 1.069 nan 8.230 nan 0.000 0.493 54 A N 4.387 127.200 122.820 -0.011 0.000 2.414 54 A HA 0.916 5.236 4.320 -0.000 0.000 0.306 54 A C -0.093 177.495 177.584 0.006 0.000 1.054 54 A CA -0.189 51.846 52.037 -0.004 0.000 0.724 54 A CB 1.601 20.587 19.000 -0.024 0.000 1.267 54 A HN 1.148 nan 8.150 nan 0.000 0.418 55 T N -1.609 112.951 114.554 0.011 0.000 2.940 55 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 55 T C 1.161 175.862 174.700 0.003 0.000 1.045 55 T CA 0.276 62.385 62.100 0.015 0.000 1.018 55 T CB 1.425 70.311 68.868 0.030 0.000 1.151 55 T HN 0.691 nan 8.240 nan 0.000 0.529 56 S N 0.900 116.602 115.700 0.003 0.000 2.383 56 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 56 S C 1.817 176.413 174.600 -0.006 0.000 1.030 56 S CA 1.824 60.021 58.200 -0.005 0.000 1.002 56 S CB -0.809 62.390 63.200 -0.002 0.000 0.829 56 S HN 0.851 nan 8.310 nan 0.000 0.467 57 N N -0.010 118.692 118.700 0.003 0.000 2.353 57 N HA 0.021 4.761 4.740 -0.000 0.000 0.185 57 N C 0.240 175.751 175.510 0.001 0.000 1.098 57 N CA 0.184 53.237 53.050 0.004 0.000 0.872 57 N CB 0.119 38.615 38.487 0.015 0.000 0.970 57 N HN 0.337 nan 8.380 nan 0.000 0.467 58 Q N 1.481 121.282 119.800 0.002 0.000 2.526 58 Q HA 0.123 4.463 4.340 -0.000 0.000 0.238 58 Q C -0.600 175.391 176.000 -0.016 0.000 0.866 58 Q CA -0.467 55.333 55.803 -0.006 0.000 0.801 58 Q CB 0.932 29.678 28.738 0.013 0.000 1.380 58 Q HN 0.158 nan 8.270 nan 0.000 0.446 59 D N 1.690 122.068 120.400 -0.036 0.000 2.348 59 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 59 D C -0.392 175.876 176.300 -0.054 0.000 0.970 59 D CA 0.412 54.383 54.000 -0.048 0.000 0.889 59 D CB 0.332 41.091 40.800 -0.068 0.000 0.912 59 D HN 0.337 nan 8.370 nan 0.000 0.524 60 N N 0.694 119.360 118.700 -0.056 0.000 2.761 60 N HA 0.067 4.807 4.740 -0.000 0.000 0.317 60 N C 1.060 176.536 175.510 -0.056 0.000 1.546 60 N CA -0.270 52.737 53.050 -0.071 0.000 1.015 60 N CB 0.969 39.399 38.487 -0.095 0.000 1.343 60 N HN 0.052 nan 8.380 nan 0.000 0.504 61 Q N -0.314 119.486 119.800 -0.001 0.000 2.050 61 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 61 Q C -0.291 175.754 176.000 0.075 0.000 0.980 61 Q CA 1.112 56.946 55.803 0.051 0.000 0.840 61 Q CB 0.185 28.988 28.738 0.109 0.000 0.898 61 Q HN 0.434 nan 8.270 nan 0.000 0.424 62 F N -0.183 119.717 119.950 -0.083 0.000 2.651 62 F HA 0.386 4.913 4.527 -0.000 0.000 0.329 62 F C -1.673 174.131 175.800 0.006 0.000 1.186 62 F CA -0.850 57.093 58.000 -0.095 0.000 1.046 62 F CB 1.102 40.073 39.000 -0.048 0.000 1.296 62 F HN -0.171 nan 8.300 nan 0.000 0.497 63 I N 4.475 124.895 120.570 -0.251 0.000 2.534 63 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 63 I C -0.540 175.453 176.117 -0.206 0.000 1.077 63 I CA -0.891 60.379 61.300 -0.050 0.000 1.051 63 I CB 2.267 40.289 38.000 0.038 0.000 1.234 63 I HN 0.588 nan 8.210 nan 0.000 0.425 64 T N 1.598 116.078 114.554 -0.122 0.000 2.929 64 T HA 0.855 5.205 4.350 -0.000 0.000 0.284 64 T C -0.064 174.521 174.700 -0.191 0.000 1.014 64 T CA -0.548 61.331 62.100 -0.368 0.000 1.051 64 T CB 1.890 70.331 68.868 -0.711 0.000 1.028 64 T HN 0.849 nan 8.240 nan 0.000 0.485 65 S N 1.293 116.882 115.700 -0.185 0.000 2.643 65 S HA 0.784 5.254 4.470 -0.000 0.000 0.270 65 S C -0.965 173.658 174.600 0.038 0.000 1.166 65 S CA -1.084 57.006 58.200 -0.182 0.000 0.815 65 S CB 1.451 64.356 63.200 -0.491 0.000 1.139 65 S HN 1.469 nan 8.310 nan 0.000 0.472 66 M N -0.076 119.579 119.600 0.091 0.000 2.773 66 M HA 0.883 5.363 4.480 -0.000 0.000 0.270 66 M C -2.073 174.377 176.300 0.249 0.000 1.238 66 M CA -0.977 54.416 55.300 0.155 0.000 0.832 66 M CB 1.843 34.484 32.600 0.069 0.000 1.672 66 M HN 1.303 nan 8.290 nan 0.000 0.480 67 Y N -1.692 118.619 120.300 0.019 0.000 2.662 67 Y HA 0.758 5.308 4.550 -0.000 0.000 0.334 67 Y C -2.444 173.430 175.900 -0.044 0.000 1.185 67 Y CA -1.388 56.705 58.100 -0.012 0.000 1.074 67 Y CB 0.765 39.171 38.460 -0.091 0.000 1.330 67 Y HN 0.587 nan 8.280 nan 0.000 0.458 68 V N 3.267 123.273 119.914 0.153 0.000 2.417 68 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 68 V C -0.024 176.137 176.094 0.112 0.000 1.024 68 V CA -1.128 61.183 62.300 0.018 0.000 0.861 68 V CB 1.244 33.076 31.823 0.016 0.000 0.985 68 V HN 0.765 nan 8.190 nan 0.000 0.436 69 K N 1.734 122.144 120.400 0.017 0.000 2.187 69 K HA 0.151 4.470 4.320 -0.000 0.000 0.247 69 K C 1.493 178.120 176.600 0.045 0.000 1.019 69 K CA 0.159 56.490 56.287 0.073 0.000 0.893 69 K CB 0.337 32.840 32.500 0.004 0.000 1.025 69 K HN 0.656 nan 8.250 nan 0.000 0.500 70 S N 1.229 116.953 115.700 0.040 0.000 2.383 70 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 70 S C 1.094 175.702 174.600 0.012 0.000 1.030 70 S CA 2.141 60.355 58.200 0.023 0.000 1.002 70 S CB -0.366 62.843 63.200 0.015 0.000 0.829 70 S HN 0.699 nan 8.310 nan 0.000 0.467 71 D N -0.796 119.607 120.400 0.005 0.000 2.336 71 D HA 0.262 4.902 4.640 -0.000 0.000 0.229 71 D C 1.245 177.541 176.300 -0.006 0.000 1.061 71 D CA 0.798 54.798 54.000 -0.001 0.000 0.875 71 D CB -0.713 40.084 40.800 -0.005 0.000 0.904 71 D HN 0.481 nan 8.370 nan 0.000 0.525 72 G N -0.762 108.033 108.800 -0.008 0.000 2.175 72 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 72 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 72 G C 0.407 175.278 174.900 -0.049 0.000 0.982 72 G CA 0.225 45.315 45.100 -0.017 0.000 0.641 72 G HN 0.444 nan 8.290 nan 0.000 0.527 73 T N 1.340 115.859 114.554 -0.060 0.000 2.901 73 T HA 0.441 4.791 4.350 -0.000 0.000 0.301 73 T C 0.402 175.009 174.700 -0.154 0.000 1.012 73 T CA 0.100 62.143 62.100 -0.095 0.000 1.135 73 T CB 1.669 70.485 68.868 -0.086 0.000 0.936 73 T HN 0.646 nan 8.240 nan 0.000 0.539 74 L N 4.156 125.272 121.223 -0.179 0.000 2.331 74 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 74 L C -0.216 176.493 176.870 -0.268 0.000 1.106 74 L CA -0.011 54.693 54.840 -0.227 0.000 0.824 74 L CB 0.415 42.338 42.059 -0.226 0.000 1.142 74 L HN 0.498 nan 8.230 nan 0.000 0.443 75 N N 4.375 122.837 118.700 -0.397 0.000 2.399 75 N HA 0.575 5.315 4.740 -0.000 0.000 0.280 75 N C -1.560 173.827 175.510 -0.205 0.000 1.008 75 N CA -0.344 52.441 53.050 -0.441 0.000 0.894 75 N CB 1.516 39.368 38.487 -1.059 0.000 1.273 75 N HN 0.530 nan 8.380 nan 0.000 0.486 76 L N 1.405 122.608 121.223 -0.034 0.000 2.296 76 L HA 0.748 5.088 4.340 -0.000 0.000 0.286 76 L C 0.735 177.674 176.870 0.114 0.000 1.023 76 L CA -0.871 53.989 54.840 0.033 0.000 0.812 76 L CB 1.704 43.647 42.059 -0.195 0.000 1.223 76 L HN 0.506 nan 8.230 nan 0.000 0.421 77 G N 2.644 111.497 108.800 0.088 0.000 2.473 77 G HA2 0.721 4.681 3.960 -0.000 0.000 0.321 77 G HA3 0.721 4.681 3.960 -0.000 0.000 0.321 77 G C -1.842 172.912 174.900 -0.244 0.000 1.200 77 G CA -0.419 44.380 45.100 -0.503 0.000 0.963 77 G HN 0.349 nan 8.290 nan 0.000 0.483 78 L N -0.301 120.708 121.223 -0.356 0.000 2.445 78 L HA 0.696 5.036 4.340 -0.000 0.000 0.262 78 L C -0.716 175.936 176.870 -0.363 0.000 0.974 78 L CA -0.652 53.988 54.840 -0.334 0.000 0.822 78 L CB 2.467 44.384 42.059 -0.236 0.000 1.339 78 L HN 0.632 nan 8.230 nan 0.000 0.409 79 Q N 3.280 122.834 119.800 -0.409 0.000 2.304 79 Q HA 0.767 5.107 4.340 -0.000 0.000 0.270 79 Q C -2.177 173.566 176.000 -0.428 0.000 1.035 79 Q CA -0.685 54.930 55.803 -0.313 0.000 0.781 79 Q CB 2.314 30.953 28.738 -0.165 0.000 1.261 79 Q HN 0.585 nan 8.270 nan 0.000 0.444 80 V N 4.413 124.098 119.914 -0.382 0.000 2.588 80 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 80 V C -0.148 175.736 176.094 -0.350 0.000 1.042 80 V CA -0.686 61.354 62.300 -0.434 0.000 0.877 80 V CB 1.512 32.972 31.823 -0.605 0.000 0.996 80 V HN 1.053 nan 8.190 nan 0.000 0.425 81 N N 4.187 122.673 118.700 -0.357 0.000 2.705 81 N HA -0.247 4.492 4.740 -0.000 0.000 0.255 81 N C 0.673 176.043 175.510 -0.233 0.000 1.008 81 N CA 1.491 54.305 53.050 -0.394 0.000 0.742 81 N CB -0.749 37.217 38.487 -0.870 0.000 0.906 81 N HN 1.897 nan 8.380 nan 0.000 0.541 82 A N -1.667 121.054 122.820 -0.165 0.000 2.816 82 A HA -0.252 4.067 4.320 -0.000 0.000 0.270 82 A C 1.096 178.618 177.584 -0.104 0.000 1.413 82 A CA 1.672 53.640 52.037 -0.116 0.000 0.866 82 A CB -2.465 16.482 19.000 -0.088 0.000 1.032 82 A HN 1.882 nan 8.150 nan 0.000 0.642 83 S N 0.149 115.773 115.700 -0.127 0.000 2.626 83 S HA 0.638 5.108 4.470 -0.000 0.000 0.257 83 S C 0.701 175.257 174.600 -0.073 0.000 1.288 83 S CA 0.222 58.366 58.200 -0.094 0.000 0.980 83 S CB 0.747 63.885 63.200 -0.105 0.000 0.975 83 S HN 2.030 nan 8.310 nan 0.000 0.577 84 S N 0.631 116.302 115.700 -0.049 0.000 2.614 84 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 84 S C -0.132 174.435 174.600 -0.054 0.000 1.303 84 S CA -0.931 57.254 58.200 -0.025 0.000 1.000 84 S CB -0.260 62.940 63.200 -0.001 0.000 0.935 84 S HN 0.695 nan 8.310 nan 0.000 0.551 85 N N 2.040 120.720 118.700 -0.033 0.000 2.475 85 N HA 0.152 4.892 4.740 -0.000 0.000 0.267 85 N C -0.589 174.794 175.510 -0.211 0.000 1.169 85 N CA 0.046 53.004 53.050 -0.154 0.000 0.947 85 N CB 0.471 38.899 38.487 -0.098 0.000 1.061 85 N HN 0.502 nan 8.380 nan 0.000 0.466 86 K N 2.897 123.108 120.400 -0.314 0.000 2.213 86 K HA 0.302 4.622 4.320 -0.000 0.000 0.270 86 K C -0.709 175.671 176.600 -0.367 0.000 1.002 86 K CA -0.413 55.749 56.287 -0.208 0.000 0.868 86 K CB 0.907 33.334 32.500 -0.121 0.000 1.093 86 K HN 0.415 nan 8.250 nan 0.000 0.454 87 Y N 1.841 122.149 120.300 0.013 0.000 2.409 87 Y HA 0.486 5.036 4.550 -0.000 0.000 0.339 87 Y C 0.333 176.206 175.900 -0.044 0.000 1.033 87 Y CA -0.779 57.316 58.100 -0.008 0.000 1.094 87 Y CB 1.574 40.056 38.460 0.037 0.000 1.210 87 Y HN 0.333 nan 8.280 nan 0.000 0.456 88 I N 2.667 123.285 120.570 0.079 0.000 2.466 88 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 88 I C -0.565 175.522 176.117 -0.050 0.000 1.026 88 I CA -0.818 60.475 61.300 -0.012 0.000 1.078 88 I CB 1.905 39.861 38.000 -0.073 0.000 1.249 88 I HN 0.606 nan 8.210 nan 0.000 0.429 89 S N 4.480 120.141 115.700 -0.064 0.000 2.584 89 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 89 S C -0.425 174.113 174.600 -0.103 0.000 1.311 89 S CA -0.585 57.553 58.200 -0.104 0.000 1.034 89 S CB 1.217 64.362 63.200 -0.092 0.000 0.939 89 S HN 0.616 nan 8.310 nan 0.000 0.513 90 c N 4.270 122.800 118.600 -0.116 0.000 2.351 90 c HA 0.563 5.133 4.570 -0.000 0.000 0.326 90 c C -1.849 172.194 174.090 -0.079 0.000 1.272 90 c CA -1.429 54.841 56.329 -0.098 0.000 1.650 90 c CB 1.252 43.699 42.510 -0.104 0.000 2.257 90 c HN 0.752 nan 8.230 nan 0.000 0.505 91 P HA 0.229 nan 4.420 nan 0.000 0.231 91 P C -0.562 176.725 177.300 -0.022 0.000 1.756 91 P CA 0.765 63.843 63.100 -0.036 0.000 0.990 91 P CB -0.062 31.622 31.700 -0.025 0.000 1.973 92 I N -0.770 119.777 120.570 -0.037 0.000 2.644 92 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 92 I C -0.779 175.308 176.117 -0.050 0.000 1.180 92 I CA -1.123 60.166 61.300 -0.020 0.000 1.040 92 I CB 2.966 40.963 38.000 -0.005 0.000 1.255 92 I HN -0.139 nan 8.210 nan 0.000 0.422 93 E N 7.531 127.726 120.200 -0.009 0.000 2.259 93 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 93 E C -0.998 175.588 176.600 -0.023 0.000 1.037 93 E CA -0.617 55.775 56.400 -0.014 0.000 0.854 93 E CB 0.851 30.564 29.700 0.022 0.000 1.051 93 E HN 0.391 nan 8.360 nan 0.000 0.409 94 I N 4.213 124.727 120.570 -0.093 0.000 2.365 94 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 94 I C -0.160 175.985 176.117 0.046 0.000 1.004 94 I CA -0.307 60.905 61.300 -0.147 0.000 1.311 94 I CB 1.216 39.058 38.000 -0.263 0.000 1.401 94 I HN 0.620 nan 8.210 nan 0.000 0.491 95 E N 5.756 126.085 120.200 0.216 0.000 2.114 95 E HA 0.414 4.764 4.350 -0.000 0.000 0.266 95 E C -0.644 176.074 176.600 0.197 0.000 0.896 95 E CA -0.479 56.027 56.400 0.178 0.000 0.750 95 E CB 1.214 31.019 29.700 0.175 0.000 1.121 95 E HN 0.374 nan 8.360 nan 0.000 0.413 96 L N 2.529 123.824 121.223 0.120 0.000 2.559 96 L HA 0.114 4.454 4.340 -0.000 0.000 0.282 96 L C 1.492 178.425 176.870 0.106 0.000 1.232 96 L CA 0.993 55.902 54.840 0.114 0.000 0.885 96 L CB 0.110 42.214 42.059 0.077 0.000 1.131 96 L HN 0.970 nan 8.230 nan 0.000 0.498 97 G N 1.302 110.175 108.800 0.121 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 0.179 175.059 174.900 -0.033 0.000 0.987 97 G CA -0.469 44.671 45.100 0.065 0.000 0.635 97 G HN 0.504 nan 8.290 nan 0.000 0.520 98 Q N -0.807 118.994 119.800 0.002 0.000 2.257 98 Q HA 0.575 4.915 4.340 -0.000 0.000 0.262 98 Q C -0.359 175.471 176.000 -0.284 0.000 0.997 98 Q CA -0.719 55.014 55.803 -0.116 0.000 0.873 98 Q CB 1.067 29.756 28.738 -0.082 0.000 1.312 98 Q HN 0.389 nan 8.270 nan 0.000 0.450 99 W N 1.324 122.441 121.300 -0.306 0.000 2.261 99 W HA 0.349 5.009 4.660 -0.000 0.000 0.323 99 W C -0.487 175.646 176.519 -0.644 0.000 1.243 99 W CA 0.008 57.191 57.345 -0.269 0.000 1.210 99 W CB 0.629 30.024 29.460 -0.107 0.000 1.149 99 W HN 0.423 nan 8.180 nan 0.000 0.562 100 Y N 0.814 121.348 120.300 0.390 0.000 2.544 100 Y HA 0.188 4.738 4.550 -0.000 0.000 0.342 100 Y C -0.242 175.794 175.900 0.227 0.000 1.062 100 Y CA -1.372 56.875 58.100 0.245 0.000 1.023 100 Y CB 1.534 40.088 38.460 0.156 0.000 1.308 100 Y HN 0.300 nan 8.280 nan 0.000 0.457 101 H N 2.391 121.614 119.070 0.254 0.000 2.488 101 H HA 0.703 5.259 4.556 -0.000 0.000 0.322 101 H C -1.560 173.858 175.328 0.149 0.000 1.078 101 H CA -0.285 55.856 56.048 0.156 0.000 1.260 101 H CB 1.248 31.061 29.762 0.085 0.000 1.425 101 H HN 0.522 nan 8.280 nan 0.000 0.471 102 V N 5.086 124.868 119.914 -0.220 0.000 2.735 102 V HA 0.293 4.413 4.120 -0.000 0.000 0.310 102 V C -0.426 175.628 176.094 -0.067 0.000 1.061 102 V CA -0.649 61.623 62.300 -0.047 0.000 0.913 102 V CB 1.919 33.730 31.823 -0.019 0.000 1.005 102 V HN 0.886 nan 8.190 nan 0.000 0.428 103 c N 3.818 122.477 118.600 0.098 0.000 2.686 103 c HA 0.725 5.295 4.570 -0.000 0.000 0.318 103 c C -1.049 173.154 174.090 0.188 0.000 1.160 103 c CA -0.458 55.974 56.329 0.172 0.000 1.396 103 c CB 1.152 43.775 42.510 0.187 0.000 1.924 103 c HN 1.015 nan 8.230 nan 0.000 0.471 104 H N 2.302 121.446 119.070 0.124 0.000 2.481 104 H HA 0.613 5.169 4.556 -0.000 0.000 0.333 104 H C -0.489 174.978 175.328 0.232 0.000 1.066 104 H CA -0.231 55.916 56.048 0.165 0.000 1.209 104 H CB 1.604 31.440 29.762 0.123 0.000 1.445 104 H HN 0.435 nan 8.280 nan 0.000 0.488 105 V N 3.927 124.056 119.914 0.358 0.000 2.384 105 V HA 0.208 4.328 4.120 -0.000 0.000 0.287 105 V C -0.939 175.379 176.094 0.374 0.000 1.020 105 V CA -0.834 61.654 62.300 0.312 0.000 0.850 105 V CB 1.042 33.018 31.823 0.256 0.000 0.987 105 V HN 0.763 nan 8.190 nan 0.000 0.436 106 W N 4.461 125.888 121.300 0.210 0.000 2.785 106 W HA 0.708 5.368 4.660 -0.000 0.000 0.333 106 W C -0.478 176.131 176.519 0.149 0.000 1.062 106 W CA -0.585 56.889 57.345 0.215 0.000 1.233 106 W CB 2.091 31.795 29.460 0.407 0.000 1.413 106 W HN 0.473 nan 8.180 nan 0.000 0.489 107 S N 3.550 118.693 115.700 -0.929 0.000 2.756 107 S HA 0.429 4.899 4.470 -0.000 0.000 0.303 107 S C 0.630 174.486 174.600 -1.241 0.000 1.135 107 S CA 0.007 57.626 58.200 -0.969 0.000 1.066 107 S CB 0.838 63.796 63.200 -0.404 0.000 1.008 107 S HN 0.896 nan 8.310 nan 0.000 0.482 108 G N 2.916 110.805 108.800 -1.517 0.000 2.572 108 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 108 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 108 G C 1.158 175.911 174.900 -0.245 0.000 1.133 108 G CA 0.707 45.431 45.100 -0.626 0.000 0.791 108 G HN 0.629 nan 8.290 nan 0.000 0.538 109 V N 2.270 122.012 119.914 -0.287 0.000 2.295 109 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 109 V C 2.293 178.328 176.094 -0.098 0.000 1.049 109 V CA 2.257 64.469 62.300 -0.147 0.000 1.024 109 V CB -0.226 31.514 31.823 -0.139 0.000 0.648 109 V HN 0.627 nan 8.190 nan 0.000 0.447 110 D N -1.197 119.131 120.400 -0.120 0.000 2.433 110 D HA 0.197 4.837 4.640 -0.000 0.000 0.211 110 D C 1.487 177.765 176.300 -0.036 0.000 1.114 110 D CA 0.704 54.666 54.000 -0.063 0.000 0.837 110 D CB 0.358 41.123 40.800 -0.058 0.000 0.984 110 D HN 0.468 nan 8.370 nan 0.000 0.505 111 G N 1.307 110.074 108.800 -0.054 0.000 2.160 111 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 111 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 111 G C 0.114 175.053 174.900 0.065 0.000 1.008 111 G CA 0.216 45.350 45.100 0.056 0.000 0.724 111 G HN 0.620 nan 8.290 nan 0.000 0.514 112 R N -0.320 120.171 120.500 -0.014 0.000 2.368 112 R HA 0.730 5.070 4.340 -0.000 0.000 0.302 112 R C 0.268 176.621 176.300 0.088 0.000 1.002 112 R CA -0.783 55.334 56.100 0.027 0.000 0.929 112 R CB 0.550 30.847 30.300 -0.006 0.000 1.073 112 R HN 0.327 nan 8.270 nan 0.000 0.464 113 M N 3.720 123.397 119.600 0.129 0.000 2.383 113 M HA 0.611 5.091 4.480 -0.000 0.000 0.325 113 M C -1.793 174.557 176.300 0.083 0.000 1.092 113 M CA -0.450 54.956 55.300 0.176 0.000 0.961 113 M CB 2.105 34.805 32.600 0.167 0.000 1.672 113 M HN 0.771 nan 8.290 nan 0.000 0.438 114 A N 3.999 126.876 122.820 0.095 0.000 2.520 114 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 114 A C -1.415 176.155 177.584 -0.023 0.000 1.051 114 A CA -0.618 51.413 52.037 -0.011 0.000 0.690 114 A CB 1.610 20.631 19.000 0.035 0.000 1.281 114 A HN 1.007 nan 8.150 nan 0.000 0.402 115 V N -0.848 118.917 119.914 -0.247 0.000 2.914 115 V HA 0.944 5.064 4.120 -0.000 0.000 0.314 115 V C -1.353 174.507 176.094 -0.391 0.000 1.084 115 V CA -0.973 61.192 62.300 -0.226 0.000 0.963 115 V CB 1.406 33.033 31.823 -0.326 0.000 1.025 115 V HN 0.808 nan 8.190 nan 0.000 0.432 116 Y N 1.194 121.439 120.300 -0.093 0.000 2.477 116 Y HA 0.867 5.417 4.550 -0.000 0.000 0.347 116 Y C 0.220 176.120 175.900 0.001 0.000 0.981 116 Y CA -0.457 57.628 58.100 -0.026 0.000 1.033 116 Y CB 2.439 40.908 38.460 0.015 0.000 1.245 116 Y HN 1.085 nan 8.280 nan 0.000 0.455 117 A N 2.373 125.285 122.820 0.152 0.000 2.319 117 A HA 0.610 4.930 4.320 -0.000 0.000 0.310 117 A C -0.258 177.438 177.584 0.186 0.000 1.152 117 A CA -0.864 51.256 52.037 0.139 0.000 0.783 117 A CB 0.219 19.250 19.000 0.051 0.000 1.184 117 A HN 0.892 nan 8.150 nan 0.000 0.474 118 N N 1.203 120.050 118.700 0.246 0.000 2.721 118 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 118 N C 1.014 176.598 175.510 0.122 0.000 1.072 118 N CA 2.586 55.760 53.050 0.206 0.000 0.710 118 N CB -1.187 37.413 38.487 0.187 0.000 0.993 118 N HN 2.130 nan 8.380 nan 0.000 0.547 119 G N -2.663 106.215 108.800 0.130 0.000 2.179 119 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 119 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 119 G C 0.017 174.997 174.900 0.133 0.000 0.977 119 G CA 0.580 45.709 45.100 0.049 0.000 0.641 119 G HN 0.581 nan 8.290 nan 0.000 0.533 120 S N 2.222 118.035 115.700 0.188 0.000 2.501 120 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 120 S C -2.304 172.402 174.600 0.176 0.000 1.096 120 S CA -0.968 57.339 58.200 0.178 0.000 1.063 120 S CB 2.830 66.084 63.200 0.090 0.000 1.042 120 S HN 0.286 nan 8.310 nan 0.000 0.494 121 P HA 0.168 nan 4.420 nan 0.000 0.271 121 P C -0.188 176.965 177.300 -0.245 0.000 1.220 121 P CA -0.181 62.718 63.100 -0.334 0.000 0.768 121 P CB 0.480 32.059 31.700 -0.201 0.000 0.848 122 c N 2.617 121.018 118.600 -0.331 0.000 2.674 122 c HA 0.525 5.095 4.570 -0.000 0.000 0.276 122 c C 1.320 175.302 174.090 -0.180 0.000 1.300 122 c CA 0.883 57.094 56.329 -0.196 0.000 1.732 122 c CB -0.617 41.786 42.510 -0.179 0.000 2.076 122 c HN 0.855 nan 8.230 nan 0.000 0.548 123 G N 0.214 108.873 108.800 -0.236 0.000 2.369 123 G HA2 0.417 4.377 3.960 -0.000 0.000 0.307 123 G HA3 0.417 4.377 3.960 -0.000 0.000 0.307 123 G C -0.830 173.973 174.900 -0.163 0.000 1.327 123 G CA 0.091 45.094 45.100 -0.161 0.000 0.963 123 G HN 0.392 nan 8.290 nan 0.000 0.590 124 T N -2.519 111.978 114.554 -0.096 0.000 2.887 124 T HA 0.831 5.181 4.350 -0.000 0.000 0.292 124 T C -0.402 174.280 174.700 -0.029 0.000 1.087 124 T CA -0.480 61.583 62.100 -0.062 0.000 1.009 124 T CB 2.274 71.117 68.868 -0.042 0.000 1.203 124 T HN 1.402 nan 8.240 nan 0.000 0.518 125 M N 1.220 120.818 119.600 -0.003 0.000 2.378 125 M HA 0.501 4.981 4.480 -0.000 0.000 0.289 125 M C -1.448 174.872 176.300 0.033 0.000 1.136 125 M CA -0.519 54.788 55.300 0.012 0.000 0.917 125 M CB 2.107 34.713 32.600 0.011 0.000 1.669 125 M HN 0.691 nan 8.290 nan 0.000 0.461 126 E N 2.288 122.505 120.200 0.029 0.000 2.280 126 E HA 0.354 4.704 4.350 -0.000 0.000 0.261 126 E C -0.440 176.192 176.600 0.053 0.000 1.088 126 E CA -0.193 56.230 56.400 0.038 0.000 0.915 126 E CB 0.563 30.278 29.700 0.025 0.000 1.141 126 E HN 0.820 nan 8.360 nan 0.000 0.433 127 N N -0.529 118.208 118.700 0.063 0.000 2.725 127 N HA -0.151 4.588 4.740 -0.000 0.000 0.251 127 N C -1.065 174.503 175.510 0.098 0.000 1.031 127 N CA 0.421 53.516 53.050 0.074 0.000 0.720 127 N CB -1.216 37.301 38.487 0.050 0.000 0.930 127 N HN 0.088 nan 8.380 nan 0.000 0.543 128 V N -0.162 119.847 119.914 0.160 0.000 2.293 128 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 128 V C 1.373 177.702 176.094 0.392 0.000 1.021 128 V CA 0.152 62.572 62.300 0.199 0.000 0.815 128 V CB 1.115 33.064 31.823 0.209 0.000 1.025 128 V HN 0.593 nan 8.190 nan 0.000 0.448 129 G N 3.868 112.824 108.800 0.260 0.000 2.249 129 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 129 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 129 G C 0.292 175.485 174.900 0.488 0.000 1.036 129 G CA 0.712 46.036 45.100 0.374 0.000 0.824 129 G HN 0.745 nan 8.290 nan 0.000 0.504 130 K N 0.028 120.599 120.400 0.285 0.000 2.447 130 K HA 0.411 4.731 4.320 -0.000 0.000 0.281 130 K C 1.672 178.384 176.600 0.186 0.000 1.031 130 K CA 0.934 57.337 56.287 0.193 0.000 1.019 130 K CB -0.256 32.312 32.500 0.114 0.000 0.918 130 K HN 1.399 nan 8.250 nan 0.000 0.476 131 G N 2.613 111.503 108.800 0.151 0.000 2.184 131 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 131 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 131 G C -0.163 174.855 174.900 0.197 0.000 0.975 131 G CA 0.737 45.914 45.100 0.129 0.000 0.642 131 G HN 0.875 nan 8.290 nan 0.000 0.536 132 H N 0.878 120.077 119.070 0.215 0.000 2.525 132 H HA 0.692 5.248 4.556 -0.000 0.000 0.339 132 H C 0.129 175.654 175.328 0.329 0.000 1.109 132 H CA 0.162 56.362 56.048 0.254 0.000 1.352 132 H CB 0.719 30.647 29.762 0.277 0.000 1.461 132 H HN 0.321 nan 8.280 nan 0.000 0.533 133 Q N 4.612 124.117 119.800 -0.491 0.000 2.325 133 Q HA 0.325 4.665 4.340 -0.000 0.000 0.270 133 Q C -0.413 175.271 176.000 -0.526 0.000 1.020 133 Q CA -0.690 54.944 55.803 -0.282 0.000 0.785 133 Q CB 2.089 30.758 28.738 -0.116 0.000 1.259 133 Q HN 0.666 nan 8.270 nan 0.000 0.452 134 I N 2.886 123.344 120.570 -0.187 0.000 2.581 134 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 134 I C 0.743 176.852 176.117 -0.013 0.000 1.129 134 I CA 0.144 61.428 61.300 -0.028 0.000 1.397 134 I CB 0.327 38.392 38.000 0.108 0.000 1.399 134 I HN 0.603 nan 8.210 nan 0.000 0.537 135 S N 5.575 121.279 115.700 0.007 0.000 2.573 135 S HA 0.403 4.873 4.470 -0.000 0.000 0.277 135 S C 0.383 174.998 174.600 0.025 0.000 1.346 135 S CA -1.026 57.184 58.200 0.016 0.000 1.034 135 S CB 1.143 64.363 63.200 0.032 0.000 0.879 135 S HN 0.711 nan 8.310 nan 0.000 0.528 136 A N 1.518 124.349 122.820 0.019 0.000 2.466 136 A HA 0.538 4.858 4.320 -0.000 0.000 0.238 136 A C 1.449 179.046 177.584 0.023 0.000 1.074 136 A CA 0.017 52.066 52.037 0.020 0.000 0.774 136 A CB -1.183 17.827 19.000 0.016 0.000 1.015 136 A HN 2.502 nan 8.150 nan 0.000 0.498 137 G N 0.652 109.466 108.800 0.023 0.000 2.130 137 G HA2 0.100 4.060 3.960 -0.000 0.000 0.216 137 G HA3 0.100 4.060 3.960 -0.000 0.000 0.216 137 G C 0.691 175.607 174.900 0.026 0.000 0.999 137 G CA 0.317 45.431 45.100 0.024 0.000 0.686 137 G HN 1.927 nan 8.290 nan 0.000 0.515 138 G N 0.003 108.820 108.800 0.028 0.000 2.378 138 G HA2 0.513 4.473 3.960 -0.000 0.000 0.255 138 G HA3 0.513 4.473 3.960 -0.000 0.000 0.255 138 G C 0.166 175.078 174.900 0.020 0.000 1.270 138 G CA 0.735 45.850 45.100 0.025 0.000 0.876 138 G HN 0.459 nan 8.290 nan 0.000 0.521 139 T N 1.699 116.263 114.554 0.017 0.000 2.799 139 T HA 0.374 4.724 4.350 -0.000 0.000 0.286 139 T C 0.187 174.884 174.700 -0.006 0.000 0.973 139 T CA -0.221 61.898 62.100 0.032 0.000 1.035 139 T CB 1.510 70.403 68.868 0.042 0.000 0.932 139 T HN 0.252 nan 8.240 nan 0.000 0.469 140 V N 4.681 124.602 119.914 0.011 0.000 2.394 140 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 140 V C -0.075 176.059 176.094 0.068 0.000 1.031 140 V CA -0.584 61.647 62.300 -0.117 0.000 0.881 140 V CB 1.601 33.261 31.823 -0.272 0.000 0.982 140 V HN 0.649 nan 8.190 nan 0.000 0.451 141 V N 5.895 125.780 119.914 -0.048 0.000 2.604 141 V HA 0.550 4.669 4.120 -0.000 0.000 0.305 141 V C -0.485 175.596 176.094 -0.021 0.000 1.043 141 V CA -0.624 61.718 62.300 0.071 0.000 0.888 141 V CB 2.163 34.048 31.823 0.103 0.000 0.995 141 V HN 0.580 nan 8.190 nan 0.000 0.429 142 I N 3.288 123.900 120.570 0.070 0.000 2.404 142 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 142 I C 1.127 177.172 176.117 -0.120 0.000 0.992 142 I CA 0.228 61.530 61.300 0.004 0.000 1.149 142 I CB 0.722 38.807 38.000 0.142 0.000 1.315 142 I HN 0.900 nan 8.210 nan 0.000 0.446 143 G N 5.046 113.666 108.800 -0.301 0.000 2.217 143 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.246 143 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.246 143 G C 0.189 174.999 174.900 -0.150 0.000 0.990 143 G CA -0.291 44.578 45.100 -0.385 0.000 0.627 143 G HN 0.518 nan 8.290 nan 0.000 0.522 144 Q N -0.376 119.289 119.800 -0.225 0.000 2.456 144 Q HA 0.559 4.899 4.340 -0.000 0.000 0.284 144 Q C -1.297 174.588 176.000 -0.191 0.000 1.061 144 Q CA -0.791 54.802 55.803 -0.349 0.000 0.799 144 Q CB 1.862 29.873 28.738 -1.212 0.000 1.445 144 Q HN 0.252 nan 8.270 nan 0.000 0.411 145 E N 1.799 121.939 120.200 -0.101 0.000 2.134 145 E HA 0.209 4.559 4.350 -0.000 0.000 0.278 145 E C -1.033 175.590 176.600 0.037 0.000 0.959 145 E CA -0.329 55.995 56.400 -0.126 0.000 0.783 145 E CB 0.983 30.445 29.700 -0.398 0.000 1.095 145 E HN 0.427 nan 8.360 nan 0.000 0.399 146 Q N 2.844 122.665 119.800 0.035 0.000 2.288 146 Q HA 0.165 4.505 4.340 -0.000 0.000 0.254 146 Q C -0.258 175.691 176.000 -0.085 0.000 0.932 146 Q CA -0.134 55.686 55.803 0.028 0.000 0.902 146 Q CB 1.032 29.778 28.738 0.013 0.000 1.203 146 Q HN 0.353 nan 8.270 nan 0.000 0.415 147 D N 1.075 121.395 120.400 -0.134 0.000 2.469 147 D HA 0.139 4.779 4.640 -0.000 0.000 0.213 147 D C -0.398 175.823 176.300 -0.132 0.000 1.135 147 D CA 0.471 54.394 54.000 -0.129 0.000 0.834 147 D CB 0.733 41.454 40.800 -0.132 0.000 1.009 147 D HN 0.304 nan 8.370 nan 0.000 0.507 148 K N 0.340 120.644 120.400 -0.160 0.000 2.568 148 K HA 0.235 4.554 4.320 -0.000 0.000 0.273 148 K C -1.100 175.413 176.600 -0.144 0.000 0.951 148 K CA -0.707 55.492 56.287 -0.146 0.000 0.854 148 K CB 1.956 34.349 32.500 -0.179 0.000 1.424 148 K HN -0.312 nan 8.250 nan 0.000 0.427 149 I N 3.117 123.629 120.570 -0.097 0.000 2.845 149 I HA -0.016 4.154 4.170 -0.000 0.000 0.290 149 I C 1.370 177.433 176.117 -0.091 0.000 1.202 149 I CA 1.858 63.118 61.300 -0.066 0.000 1.406 149 I CB -0.723 37.256 38.000 -0.035 0.000 1.383 149 I HN 0.996 nan 8.210 nan 0.000 0.549 150 G N 4.507 113.271 108.800 -0.060 0.000 2.168 150 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.257 150 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.257 150 G C 0.501 175.186 174.900 -0.358 0.000 0.997 150 G CA 0.351 45.423 45.100 -0.047 0.000 0.708 150 G HN 1.207 nan 8.290 nan 0.000 0.520 151 G N -2.950 105.459 108.800 -0.652 0.000 2.664 151 G HA2 0.681 4.641 3.960 -0.000 0.000 0.303 151 G HA3 0.681 4.641 3.960 -0.000 0.000 0.303 151 G C 0.979 175.239 174.900 -1.066 0.000 1.243 151 G CA 1.164 45.511 45.100 -1.255 0.000 0.826 151 G HN 2.012 nan 8.290 nan 0.000 0.498 152 G N -0.870 107.443 108.800 -0.812 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 0.118 174.764 174.900 -0.422 0.000 1.055 152 G CA 0.465 45.279 45.100 -0.477 0.000 0.851 152 G HN 0.900 nan 8.290 nan 0.000 0.500 153 F N 0.321 119.960 119.950 -0.519 0.000 2.450 153 F HA 0.526 5.053 4.527 -0.000 0.000 0.339 153 F C 1.068 176.530 175.800 -0.562 0.000 1.146 153 F CA -0.805 56.810 58.000 -0.642 0.000 1.267 153 F CB 0.629 39.009 39.000 -1.032 0.000 1.178 153 F HN 0.215 nan 8.300 nan 0.000 0.585 154 E N 0.996 121.172 120.200 -0.040 0.000 2.246 154 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 154 E C 0.463 177.204 176.600 0.235 0.000 0.880 154 E CA -0.417 56.041 56.400 0.096 0.000 0.762 154 E CB 1.654 31.381 29.700 0.045 0.000 1.180 154 E HN 0.703 nan 8.360 nan 0.000 0.416 155 E N 2.537 122.961 120.200 0.373 0.000 2.130 155 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 155 E C 0.988 177.683 176.600 0.158 0.000 0.998 155 E CA 1.055 57.630 56.400 0.293 0.000 0.806 155 E CB 0.041 29.862 29.700 0.203 0.000 0.738 155 E HN 0.412 nan 8.360 nan 0.000 0.459 156 Q N 0.460 120.334 119.800 0.122 0.000 2.436 156 Q HA -0.039 4.301 4.340 -0.000 0.000 0.209 156 Q C 0.921 177.000 176.000 0.132 0.000 0.965 156 Q CA 0.929 56.781 55.803 0.082 0.000 0.910 156 Q CB 0.197 28.973 28.738 0.064 0.000 0.980 156 Q HN 0.601 nan 8.270 nan 0.000 0.491 157 E N 0.396 120.705 120.200 0.183 0.000 2.526 157 E HA 0.061 4.411 4.350 -0.000 0.000 0.208 157 E C 0.136 176.943 176.600 0.345 0.000 0.997 157 E CA -0.128 56.462 56.400 0.317 0.000 0.961 157 E CB 0.730 30.540 29.700 0.184 0.000 1.030 157 E HN 0.146 nan 8.360 nan 0.000 0.483 158 S N 0.196 116.041 115.700 0.242 0.000 2.603 158 S HA 0.243 4.713 4.470 -0.000 0.000 0.268 158 S C -0.598 174.200 174.600 0.330 0.000 1.317 158 S CA -0.732 57.609 58.200 0.234 0.000 1.012 158 S CB 0.922 64.248 63.200 0.210 0.000 0.926 158 S HN 0.308 nan 8.310 nan 0.000 0.539 159 W N 1.308 122.652 121.300 0.072 0.000 2.538 159 W HA 0.619 5.279 4.660 0.000 0.000 0.322 159 W C -1.020 175.481 176.519 -0.031 0.000 1.028 159 W CA -0.325 57.044 57.345 0.039 0.000 1.228 159 W CB 1.721 31.103 29.460 -0.130 0.000 1.356 159 W HN 0.719 nan 8.180 nan 0.000 0.452 160 S N 3.514 118.830 115.700 -0.641 0.000 2.509 160 S HA 0.931 5.401 4.470 -0.000 0.000 0.297 160 S C 0.060 173.732 174.600 -1.547 0.000 1.118 160 S CA 0.128 57.968 58.200 -0.600 0.000 1.074 160 S CB 1.559 64.749 63.200 -0.018 0.000 1.038 160 S HN 0.962 nan 8.310 nan 0.000 0.498 161 G N 1.960 109.899 108.800 -1.435 0.000 2.350 161 G HA2 0.225 4.185 3.960 -0.000 0.000 0.276 161 G HA3 0.225 4.185 3.960 -0.000 0.000 0.276 161 G C -2.230 172.116 174.900 -0.923 0.000 1.313 161 G CA -0.871 42.909 45.100 -2.200 0.000 0.903 161 G HN 0.571 nan 8.290 nan 0.000 0.490 162 E N -0.604 119.258 120.200 -0.563 0.000 2.195 162 E HA 0.681 5.031 4.350 -0.000 0.000 0.271 162 E C -0.933 175.844 176.600 0.294 0.000 0.923 162 E CA -0.728 55.648 56.400 -0.042 0.000 0.790 162 E CB 2.937 32.534 29.700 -0.172 0.000 1.155 162 E HN 0.551 nan 8.360 nan 0.000 0.402 163 L N 1.239 122.736 121.223 0.457 0.000 2.401 163 L HA 0.689 5.029 4.340 -0.000 0.000 0.266 163 L C -1.143 175.840 176.870 0.189 0.000 0.991 163 L CA -0.264 54.788 54.840 0.353 0.000 0.818 163 L CB 2.077 44.303 42.059 0.277 0.000 1.321 163 L HN 0.615 nan 8.230 nan 0.000 0.413 164 S N 1.794 117.451 115.700 -0.072 0.000 2.588 164 S HA 0.393 4.863 4.470 -0.000 0.000 0.269 164 S C -1.038 173.162 174.600 -0.666 0.000 1.157 164 S CA -0.253 57.720 58.200 -0.378 0.000 0.824 164 S CB 1.517 64.647 63.200 -0.117 0.000 1.126 164 S HN 0.878 nan 8.310 nan 0.000 0.464 165 D N 0.661 120.509 120.400 -0.920 0.000 2.689 165 D HA -0.160 4.480 4.640 -0.000 0.000 0.237 165 D C -0.624 175.426 176.300 -0.418 0.000 1.148 165 D CA 0.656 54.383 54.000 -0.456 0.000 0.656 165 D CB -1.087 39.627 40.800 -0.143 0.000 1.050 165 D HN 0.506 nan 8.370 nan 0.000 0.426 166 L N 1.371 122.181 121.223 -0.689 0.000 2.369 166 L HA 0.270 4.610 4.340 -0.000 0.000 0.279 166 L C -0.289 176.532 176.870 -0.081 0.000 1.108 166 L CA 0.537 55.189 54.840 -0.314 0.000 0.852 166 L CB 0.856 42.753 42.059 -0.270 0.000 1.169 166 L HN 0.004 nan 8.230 nan 0.000 0.452 167 Q N 5.110 124.817 119.800 -0.156 0.000 2.304 167 Q HA 0.557 4.897 4.340 -0.000 0.000 0.270 167 Q C -1.359 174.350 176.000 -0.485 0.000 1.035 167 Q CA -0.546 55.036 55.803 -0.368 0.000 0.781 167 Q CB 2.445 30.930 28.738 -0.422 0.000 1.261 167 Q HN 0.480 nan 8.270 nan 0.000 0.444 168 V N 2.323 121.879 119.914 -0.596 0.000 2.588 168 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 168 V C -0.738 175.086 176.094 -0.449 0.000 1.042 168 V CA -0.760 61.301 62.300 -0.400 0.000 0.877 168 V CB 2.035 33.675 31.823 -0.306 0.000 0.996 168 V HN 0.613 nan 8.190 nan 0.000 0.425 169 W N 2.355 123.598 121.300 -0.095 0.000 2.781 169 W HA 0.396 5.056 4.660 -0.000 0.000 0.345 169 W C -0.097 176.378 176.519 -0.073 0.000 1.085 169 W CA -0.648 56.657 57.345 -0.067 0.000 1.198 169 W CB 2.193 31.620 29.460 -0.055 0.000 1.423 169 W HN 0.746 nan 8.180 nan 0.000 0.532 170 D N 0.105 120.606 120.400 0.169 0.000 2.706 170 D HA 0.099 4.739 4.640 -0.000 0.000 0.236 170 D C -0.072 176.270 176.300 0.071 0.000 1.231 170 D CA 0.297 54.347 54.000 0.082 0.000 0.828 170 D CB 0.221 41.049 40.800 0.047 0.000 1.015 170 D HN 0.349 nan 8.370 nan 0.000 0.484 171 E N -0.628 119.627 120.200 0.092 0.000 2.416 171 E HA 0.623 4.973 4.350 -0.000 0.000 0.273 171 E C -1.187 175.407 176.600 -0.010 0.000 0.935 171 E CA -1.375 55.033 56.400 0.014 0.000 0.784 171 E CB 2.117 31.812 29.700 -0.008 0.000 1.301 171 E HN 0.100 nan 8.360 nan 0.000 0.454 172 A N 2.249 125.034 122.820 -0.058 0.000 2.582 172 A HA 0.340 4.660 4.320 -0.000 0.000 0.336 172 A C -0.485 177.044 177.584 -0.091 0.000 1.445 172 A CA -0.477 51.527 52.037 -0.055 0.000 0.997 172 A CB -0.447 18.507 19.000 -0.078 0.000 1.148 172 A HN 0.321 nan 8.150 nan 0.000 0.514 173 L N 2.151 123.284 121.223 -0.149 0.000 2.529 173 L HA 0.122 4.462 4.340 -0.000 0.000 0.287 173 L C 1.658 178.424 176.870 -0.174 0.000 1.241 173 L CA 1.029 55.721 54.840 -0.246 0.000 0.857 173 L CB 0.142 41.951 42.059 -0.417 0.000 1.113 173 L HN 0.800 nan 8.230 nan 0.000 0.504 174 T N -1.375 113.080 114.554 -0.165 0.000 2.788 174 T HA 0.138 4.488 4.350 -0.000 0.000 0.287 174 T C 1.286 175.916 174.700 -0.117 0.000 1.007 174 T CA -0.153 61.897 62.100 -0.082 0.000 1.005 174 T CB 0.586 69.430 68.868 -0.040 0.000 1.012 174 T HN 0.627 nan 8.240 nan 0.000 0.530 175 T N 0.217 114.785 114.554 0.024 0.000 2.720 175 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 175 T C 1.648 176.336 174.700 -0.021 0.000 1.037 175 T CA 2.127 64.281 62.100 0.090 0.000 1.144 175 T CB -0.730 68.277 68.868 0.232 0.000 0.864 175 T HN 0.912 nan 8.240 nan 0.000 0.444 176 H N 1.171 120.197 119.070 -0.074 0.000 2.357 176 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 176 H C 2.338 177.578 175.328 -0.145 0.000 1.082 176 H CA 1.664 57.660 56.048 -0.087 0.000 1.342 176 H CB -0.185 29.537 29.762 -0.067 0.000 1.389 176 H HN 0.389 nan 8.280 nan 0.000 0.511 177 Q N -0.446 119.165 119.800 -0.315 0.000 2.084 177 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 177 Q C 2.502 178.235 176.000 -0.444 0.000 0.978 177 Q CA 1.577 57.130 55.803 -0.416 0.000 0.844 177 Q CB 0.067 28.594 28.738 -0.352 0.000 0.898 177 Q HN 0.348 nan 8.270 nan 0.000 0.426 178 V N 1.198 120.833 119.914 -0.466 0.000 2.407 178 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 178 V C 2.462 178.338 176.094 -0.363 0.000 1.055 178 V CA 1.983 63.987 62.300 -0.494 0.000 1.049 178 V CB -0.800 30.485 31.823 -0.897 0.000 0.662 178 V HN 0.483 nan 8.190 nan 0.000 0.455 179 S N 0.904 116.416 115.700 -0.312 0.000 2.402 179 S HA -0.211 4.258 4.470 -0.000 0.000 0.229 179 S C 2.040 176.487 174.600 -0.255 0.000 1.021 179 S CA 1.739 59.807 58.200 -0.220 0.000 0.974 179 S CB -0.855 62.269 63.200 -0.128 0.000 0.800 179 S HN 0.756 nan 8.310 nan 0.000 0.484 180 T N -0.542 113.811 114.554 -0.336 0.000 3.023 180 T HA 0.129 4.479 4.350 -0.000 0.000 0.266 180 T C 1.698 176.270 174.700 -0.213 0.000 1.093 180 T CA 0.824 62.761 62.100 -0.272 0.000 1.129 180 T CB -0.623 68.058 68.868 -0.311 0.000 0.899 180 T HN 0.243 nan 8.240 nan 0.000 0.491 181 V N 1.788 121.556 119.914 -0.244 0.000 2.407 181 V HA 0.092 4.212 4.120 -0.000 0.000 0.245 181 V C 3.241 179.146 176.094 -0.315 0.000 1.041 181 V CA 1.401 63.598 62.300 -0.171 0.000 1.040 181 V CB -1.263 30.501 31.823 -0.098 0.000 0.671 181 V HN 0.648 nan 8.190 nan 0.000 0.455 182 A N -0.610 121.895 122.820 -0.525 0.000 1.930 182 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 182 A C 1.614 178.987 177.584 -0.352 0.000 1.175 182 A CA 0.896 52.457 52.037 -0.793 0.000 0.627 182 A CB -0.540 18.109 19.000 -0.585 0.000 0.815 182 A HN 0.469 nan 8.150 nan 0.000 0.443 183 S N -0.352 115.218 115.700 -0.217 0.000 2.673 183 S HA -0.018 4.452 4.470 -0.000 0.000 0.308 183 S C 1.226 175.767 174.600 -0.098 0.000 1.246 183 S CA -0.135 57.991 58.200 -0.124 0.000 1.077 183 S CB 0.301 63.443 63.200 -0.097 0.000 0.814 183 S HN 0.509 nan 8.310 nan 0.000 0.503 184 c N 3.164 121.720 118.600 -0.073 0.000 2.429 184 c HA -0.062 4.508 4.570 -0.000 0.000 0.277 184 c C 2.019 176.081 174.090 -0.045 0.000 1.262 184 c CA 0.441 56.734 56.329 -0.061 0.000 1.733 184 c CB -0.948 41.530 42.510 -0.053 0.000 2.010 184 c HN 0.789 nan 8.230 nan 0.000 0.483 185 N N 0.254 118.932 118.700 -0.037 0.000 2.251 185 N HA 0.133 4.873 4.740 -0.000 0.000 0.217 185 N C 0.690 176.184 175.510 -0.026 0.000 1.124 185 N CA 0.201 53.235 53.050 -0.026 0.000 0.843 185 N CB 0.245 38.721 38.487 -0.018 0.000 1.024 185 N HN 0.563 nan 8.380 nan 0.000 0.501 186 G N 1.018 109.796 108.800 -0.037 0.000 2.504 186 G HA2 0.225 4.185 3.960 -0.000 0.000 0.257 186 G HA3 0.225 4.185 3.960 -0.000 0.000 0.257 186 G C 1.230 176.116 174.900 -0.023 0.000 1.451 186 G CA -0.483 44.595 45.100 -0.037 0.000 1.059 186 G HN 0.217 nan 8.290 nan 0.000 0.550 187 I N -3.287 117.270 120.570 -0.022 0.000 3.111 187 I HA 0.191 4.361 4.170 -0.000 0.000 0.272 187 I C 0.391 176.516 176.117 0.014 0.000 1.268 187 I CA -0.011 61.287 61.300 -0.002 0.000 1.467 187 I CB -0.097 37.902 38.000 -0.001 0.000 1.087 187 I HN 0.084 nan 8.210 nan 0.000 0.467 188 R N 0.319 120.824 120.500 0.009 0.000 3.059 188 R HA -0.113 4.227 4.340 -0.000 0.000 0.251 188 R C -2.223 174.126 176.300 0.082 0.000 0.886 188 R CA 0.136 56.258 56.100 0.036 0.000 0.634 188 R CB -2.272 28.045 30.300 0.028 0.000 1.282 188 R HN 0.388 nan 8.270 nan 0.000 0.487 189 P HA 0.094 nan 4.420 nan 0.000 0.270 189 P C -0.052 177.388 177.300 0.234 0.000 1.223 189 P CA 0.100 63.335 63.100 0.225 0.000 0.785 189 P CB 0.626 32.520 31.700 0.324 0.000 0.923 190 R N 0.892 121.501 120.500 0.182 0.000 2.437 190 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 190 R C 0.421 176.551 176.300 -0.283 0.000 0.955 190 R CA -0.806 55.279 56.100 -0.024 0.000 0.851 190 R CB 1.690 31.992 30.300 0.004 0.000 1.161 190 R HN 0.562 nan 8.270 nan 0.000 0.446 191 G N 1.310 109.582 108.800 -0.879 0.000 2.554 191 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.238 191 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.238 191 G C 0.825 175.316 174.900 -0.681 0.000 1.259 191 G CA -0.499 43.640 45.100 -1.602 0.000 0.843 191 G HN 0.820 nan 8.290 nan 0.000 0.582 192 N N 0.750 119.143 118.700 -0.512 0.000 2.424 192 N HA -0.090 4.650 4.740 -0.000 0.000 0.178 192 N C 1.552 176.984 175.510 -0.130 0.000 1.060 192 N CA 0.819 53.779 53.050 -0.149 0.000 0.901 192 N CB 0.144 38.648 38.487 0.028 0.000 0.979 192 N HN 0.262 nan 8.380 nan 0.000 0.451 193 V N 0.602 120.404 119.914 -0.188 0.000 2.436 193 V HA 0.278 4.398 4.120 -0.000 0.000 0.240 193 V C 1.057 177.062 176.094 -0.148 0.000 1.040 193 V CA 0.714 62.938 62.300 -0.127 0.000 1.052 193 V CB 0.181 31.938 31.823 -0.111 0.000 0.707 193 V HN 0.128 nan 8.190 nan 0.000 0.469 194 I N -0.112 120.324 120.570 -0.223 0.000 2.499 194 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 194 I C -0.754 175.265 176.117 -0.163 0.000 1.048 194 I CA -0.035 61.157 61.300 -0.180 0.000 1.062 194 I CB 2.113 39.943 38.000 -0.283 0.000 1.238 194 I HN 0.054 nan 8.210 nan 0.000 0.426 195 S N 6.680 122.364 115.700 -0.027 0.000 2.530 195 S HA 0.275 4.745 4.470 -0.000 0.000 0.322 195 S C -0.644 174.088 174.600 0.219 0.000 1.085 195 S CA -0.553 57.656 58.200 0.015 0.000 1.096 195 S CB 0.858 64.050 63.200 -0.013 0.000 0.988 195 S HN 0.614 nan 8.310 nan 0.000 0.466 196 W N 7.468 128.790 121.300 0.037 0.000 2.476 196 W HA -0.054 4.606 4.660 -0.000 0.000 0.338 196 W C 0.193 176.805 176.519 0.155 0.000 1.328 196 W CA 0.140 57.566 57.345 0.136 0.000 1.300 196 W CB 0.107 29.622 29.460 0.091 0.000 1.252 196 W HN 0.800 nan 8.180 nan 0.000 0.568 197 M N 2.731 122.150 119.600 -0.301 0.000 2.907 197 M HA -0.299 4.181 4.480 -0.000 0.000 0.186 197 M C 0.429 176.651 176.300 -0.130 0.000 0.631 197 M CA 1.659 56.750 55.300 -0.348 0.000 0.700 197 M CB -2.200 30.143 32.600 -0.427 0.000 2.523 197 M HN 0.609 nan 8.290 nan 0.000 0.323 198 E N -0.662 119.536 120.200 -0.004 0.000 2.511 198 E HA 0.153 4.503 4.350 -0.000 0.000 0.209 198 E C -0.087 176.537 176.600 0.040 0.000 0.986 198 E CA -0.088 56.313 56.400 0.002 0.000 0.974 198 E CB 0.872 30.583 29.700 0.018 0.000 1.030 198 E HN 0.464 nan 8.360 nan 0.000 0.490 199 D N 1.887 122.364 120.400 0.129 0.000 2.481 199 D HA 0.096 4.736 4.640 -0.000 0.000 0.246 199 D C -0.333 176.108 176.300 0.234 0.000 1.109 199 D CA -0.102 54.024 54.000 0.210 0.000 0.845 199 D CB 1.900 42.883 40.800 0.305 0.000 1.160 199 D HN -0.023 nan 8.370 nan 0.000 0.534 200 S N 1.655 117.392 115.700 0.061 0.000 2.563 200 S HA 0.398 4.868 4.470 -0.000 0.000 0.284 200 S C -0.150 174.410 174.600 -0.065 0.000 1.331 200 S CA -0.249 57.875 58.200 -0.128 0.000 1.047 200 S CB 0.061 63.184 63.200 -0.128 0.000 0.859 200 S HN 0.393 nan 8.310 nan 0.000 0.514 201 F N -0.991 118.811 119.950 -0.247 0.000 2.619 201 F HA 0.711 5.238 4.527 -0.000 0.000 0.308 201 F C -1.147 174.507 175.800 -0.243 0.000 1.097 201 F CA -1.723 56.044 58.000 -0.389 0.000 0.953 201 F CB 0.613 39.065 39.000 -0.913 0.000 1.287 201 F HN 0.394 nan 8.300 nan 0.000 0.446 202 V N 2.469 122.432 119.914 0.080 0.000 2.583 202 V HA 0.676 4.796 4.120 -0.000 0.000 0.287 202 V C 0.311 176.459 176.094 0.090 0.000 1.051 202 V CA -0.147 62.178 62.300 0.042 0.000 1.010 202 V CB 0.940 32.791 31.823 0.047 0.000 0.988 202 V HN 1.113 nan 8.190 nan 0.000 0.478 203 A N 4.072 126.916 122.820 0.039 0.000 2.318 203 A HA 0.753 5.072 4.320 -0.000 0.000 0.324 203 A C -0.632 176.900 177.584 -0.086 0.000 1.170 203 A CA -0.400 51.641 52.037 0.007 0.000 0.810 203 A CB 0.970 20.008 19.000 0.063 0.000 1.198 203 A HN 0.773 nan 8.150 nan 0.000 0.484 204 D N 0.737 121.022 120.400 -0.190 0.000 2.583 204 D HA 0.402 5.042 4.640 -0.000 0.000 0.248 204 D C -1.127 175.161 176.300 -0.020 0.000 1.209 204 D CA 0.195 54.126 54.000 -0.115 0.000 0.848 204 D CB 1.604 42.329 40.800 -0.124 0.000 1.431 204 D HN 0.516 nan 8.370 nan 0.000 0.436 205 D N 0.781 121.224 120.400 0.072 0.000 2.699 205 D HA -0.099 4.541 4.640 -0.000 0.000 0.239 205 D C 0.735 177.078 176.300 0.071 0.000 1.136 205 D CA 1.660 55.727 54.000 0.111 0.000 0.668 205 D CB -1.309 39.624 40.800 0.221 0.000 1.060 205 D HN 0.821 nan 8.370 nan 0.000 0.429 206 G N -1.519 107.302 108.800 0.034 0.000 2.198 206 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 206 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 206 G C 0.534 175.431 174.900 -0.005 0.000 1.042 206 G CA 0.499 45.610 45.100 0.018 0.000 0.791 206 G HN 1.252 nan 8.290 nan 0.000 0.502 207 V N -1.770 118.117 119.914 -0.046 0.000 2.924 207 V HA 0.711 4.831 4.120 -0.000 0.000 0.305 207 V C 0.959 176.999 176.094 -0.089 0.000 1.073 207 V CA -0.882 61.334 62.300 -0.141 0.000 1.098 207 V CB 1.376 33.025 31.823 -0.290 0.000 1.000 207 V HN 0.347 nan 8.190 nan 0.000 0.484 208 I N 3.103 123.617 120.570 -0.093 0.000 2.354 208 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 208 I C -0.388 175.728 176.117 -0.001 0.000 0.989 208 I CA -0.756 60.531 61.300 -0.021 0.000 1.188 208 I CB 1.817 39.828 38.000 0.018 0.000 1.342 208 I HN 0.435 nan 8.210 nan 0.000 0.457 209 V N 5.915 125.844 119.914 0.025 0.000 2.406 209 V HA 0.743 4.863 4.120 -0.000 0.000 0.272 209 V C 0.637 176.777 176.094 0.076 0.000 1.043 209 V CA 0.006 62.340 62.300 0.058 0.000 0.915 209 V CB 0.729 32.577 31.823 0.041 0.000 0.988 209 V HN 1.014 nan 8.190 nan 0.000 0.466 210 G N 4.723 113.591 108.800 0.113 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 -1.578 173.399 174.900 0.128 0.000 1.242 210 G CA -0.594 44.579 45.100 0.121 0.000 0.800 210 G HN 0.345 nan 8.290 nan 0.000 0.538 211 I N 1.075 121.717 120.570 0.120 0.000 2.509 211 I HA 0.466 4.635 4.170 -0.000 0.000 0.293 211 I C 0.192 176.284 176.117 -0.042 0.000 1.020 211 I CA -0.745 60.562 61.300 0.011 0.000 1.088 211 I CB 1.473 39.423 38.000 -0.085 0.000 1.267 211 I HN 0.431 nan 8.210 nan 0.000 0.430 212 S N 4.954 120.590 115.700 -0.107 0.000 2.499 212 S HA 0.333 4.803 4.470 -0.000 0.000 0.279 212 S C 0.044 174.395 174.600 -0.415 0.000 1.219 212 S CA -0.111 58.010 58.200 -0.132 0.000 1.062 212 S CB 0.135 63.124 63.200 -0.352 0.000 0.978 212 S HN 0.576 nan 8.310 nan 0.000 0.489 213 H N 4.094 123.161 119.070 -0.006 0.000 2.469 213 H HA 0.302 4.858 4.556 -0.000 0.000 0.286 213 H C 1.130 176.374 175.328 -0.140 0.000 1.106 213 H CA -0.104 55.927 56.048 -0.028 0.000 1.055 213 H CB 0.165 29.977 29.762 0.083 0.000 1.618 213 H HN 0.686 nan 8.280 nan 0.000 0.559 214 M N -0.752 118.567 119.600 -0.469 0.000 2.132 214 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 214 M C 0.918 177.085 176.300 -0.222 0.000 1.065 214 M CA 1.818 56.803 55.300 -0.526 0.000 1.122 214 M CB 0.080 32.042 32.600 -1.064 0.000 1.365 214 M HN 0.456 nan 8.290 nan 0.000 0.411 215 c N -0.516 117.952 118.600 -0.219 0.000 2.520 215 c HA 0.252 4.822 4.570 -0.000 0.000 0.291 215 c C 1.097 175.153 174.090 -0.056 0.000 1.364 215 c CA -0.244 56.016 56.329 -0.116 0.000 1.781 215 c CB 0.167 42.604 42.510 -0.122 0.000 2.171 215 c HN 0.427 nan 8.230 nan 0.000 0.516 216 S N 0.848 116.516 115.700 -0.053 0.000 2.478 216 S HA 0.652 5.122 4.470 -0.000 0.000 0.312 216 S C -0.432 174.221 174.600 0.087 0.000 1.094 216 S CA -0.351 57.851 58.200 0.002 0.000 1.081 216 S CB 0.988 64.180 63.200 -0.013 0.000 1.007 216 S HN 0.255 nan 8.310 nan 0.000 0.475 217 L N 0.000 121.294 121.223 0.119 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.955 54.840 0.191 0.000 0.813 217 L CB 0.000 42.111 42.059 0.086 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502