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_C 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 0.009 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 3.593 123.512 119.914 0.008 0.000 2.488 2 V HA 0.340 4.460 4.120 0.001 0.000 0.277 2 V C -0.295 175.801 176.094 0.003 0.000 1.046 2 V CA -0.258 62.043 62.300 0.002 0.000 0.986 2 V CB 1.124 32.949 31.823 0.002 0.000 0.989 2 V HN 0.598 nan 8.190 nan 0.000 0.475 3 D N 3.185 123.587 120.400 0.003 0.000 2.302 3 D HA 0.154 4.794 4.640 0.001 0.000 0.248 3 D C 1.091 177.408 176.300 0.029 0.000 1.094 3 D CA -0.346 53.663 54.000 0.014 0.000 0.897 3 D CB 1.696 42.506 40.800 0.017 0.000 1.200 3 D HN 0.514 nan 8.370 nan 0.000 0.429 4 I N 3.327 123.916 120.570 0.032 0.000 2.530 4 I HA -0.227 3.944 4.170 0.001 0.000 0.257 4 I C 2.187 178.377 176.117 0.121 0.000 1.179 4 I CA 0.876 62.197 61.300 0.036 0.000 1.440 4 I CB 0.111 38.111 38.000 -0.001 0.000 1.087 4 I HN 0.369 nan 8.210 nan 0.000 0.440 5 R N 0.207 120.797 120.500 0.151 0.000 2.235 5 R HA -0.105 4.236 4.340 0.001 0.000 0.213 5 R C 0.952 177.395 176.300 0.239 0.000 1.059 5 R CA 0.921 57.178 56.100 0.261 0.000 0.997 5 R CB -0.078 30.309 30.300 0.146 0.000 0.884 5 R HN 0.388 nan 8.270 nan 0.000 0.462 6 D N -0.057 120.422 120.400 0.131 0.000 2.349 6 D HA 0.032 4.672 4.640 0.001 0.000 0.214 6 D C -0.070 176.298 176.300 0.113 0.000 1.063 6 D CA 0.195 54.221 54.000 0.043 0.000 0.847 6 D CB 0.523 41.286 40.800 -0.062 0.000 0.933 6 D HN -0.084 nan 8.370 nan 0.000 0.513 7 V N 2.039 122.107 119.914 0.257 0.000 2.740 7 V HA 0.017 4.137 4.120 0.001 0.000 0.303 7 V C 0.593 176.979 176.094 0.487 0.000 1.054 7 V CA 0.285 62.753 62.300 0.279 0.000 1.106 7 V CB 0.973 32.903 31.823 0.178 0.000 0.957 7 V HN 0.144 nan 8.190 nan 0.000 0.486 8 K N 4.565 125.185 120.400 0.366 0.000 2.395 8 K HA 0.730 5.051 4.320 0.001 0.000 0.247 8 K C -1.655 175.156 176.600 0.351 0.000 0.973 8 K CA -0.971 55.566 56.287 0.416 0.000 0.828 8 K CB 2.280 35.015 32.500 0.391 0.000 1.272 8 K HN 0.320 nan 8.250 nan 0.000 0.439 9 I N 1.802 122.563 120.570 0.319 0.000 2.465 9 I HA 0.232 4.402 4.170 0.001 0.000 0.291 9 I C -0.675 175.398 176.117 -0.073 0.000 1.014 9 I CA -0.658 60.685 61.300 0.071 0.000 1.093 9 I CB 1.667 39.654 38.000 -0.023 0.000 1.267 9 I HN 0.675 nan 8.210 nan 0.000 0.431 10 S N 6.110 121.718 115.700 -0.153 0.000 2.462 10 S HA 0.580 5.051 4.470 0.001 0.000 0.294 10 S C -0.546 173.882 174.600 -0.287 0.000 1.144 10 S CA -0.337 57.803 58.200 -0.101 0.000 1.088 10 S CB 0.581 63.811 63.200 0.050 0.000 1.009 10 S HN 0.269 nan 8.310 nan 0.000 0.484 11 F N 3.713 123.671 119.950 0.013 0.000 2.291 11 F HA 0.342 4.869 4.527 0.001 0.000 0.368 11 F C -1.706 174.114 175.800 0.033 0.000 1.085 11 F CA -2.036 55.986 58.000 0.037 0.000 1.165 11 F CB 0.804 39.841 39.000 0.062 0.000 1.429 11 F HN 0.424 nan 8.300 nan 0.000 0.503 12 P HA -0.089 nan 4.420 nan 0.000 0.217 12 P C 0.355 177.774 177.300 0.198 0.000 1.162 12 P CA 1.543 64.762 63.100 0.198 0.000 0.901 12 P CB 0.249 32.017 31.700 0.112 0.000 0.793 13 G N -3.797 105.097 108.800 0.156 0.000 2.368 13 G HA2 0.299 4.260 3.960 0.001 0.000 0.301 13 G HA3 0.299 4.260 3.960 0.001 0.000 0.301 13 G C -1.436 173.506 174.900 0.071 0.000 1.640 13 G CA -0.695 44.474 45.100 0.116 0.000 0.941 13 G HN -0.151 nan 8.290 nan 0.000 0.695 14 T N 0.798 115.379 114.554 0.046 0.000 2.824 14 T HA 0.735 5.086 4.350 0.001 0.000 0.280 14 T C -0.231 174.407 174.700 -0.103 0.000 0.995 14 T CA -0.323 61.762 62.100 -0.024 0.000 1.009 14 T CB 1.749 70.649 68.868 0.053 0.000 0.955 14 T HN 0.676 nan 8.240 nan 0.000 0.452 15 Q N 2.896 122.558 119.800 -0.230 0.000 2.487 15 Q HA 0.145 4.485 4.340 0.001 0.000 0.234 15 Q C -0.969 174.820 176.000 -0.351 0.000 0.828 15 Q CA -0.628 55.046 55.803 -0.215 0.000 0.907 15 Q CB 0.992 29.663 28.738 -0.112 0.000 1.462 15 Q HN 0.657 nan 8.270 nan 0.000 0.442 16 N N 4.652 123.113 118.700 -0.399 0.000 2.151 16 N HA -0.066 4.674 4.740 0.001 0.000 0.265 16 N C -1.654 173.758 175.510 -0.163 0.000 1.254 16 N CA 0.163 53.005 53.050 -0.347 0.000 0.823 16 N CB 0.877 39.362 38.487 -0.003 0.000 1.061 16 N HN 0.527 nan 8.380 nan 0.000 0.472 17 P HA 0.085 nan 4.420 nan 0.000 0.256 17 P C -0.300 176.918 177.300 -0.136 0.000 1.384 17 P CA 0.251 63.334 63.100 -0.028 0.000 0.879 17 P CB 0.143 31.902 31.700 0.099 0.000 1.403 18 K N 1.104 121.302 120.400 -0.337 0.000 2.262 18 K HA 0.298 4.618 4.320 0.001 0.000 0.282 18 K C -1.247 175.101 176.600 -0.420 0.000 1.066 18 K CA -0.564 55.600 56.287 -0.205 0.000 0.901 18 K CB 0.179 32.622 32.500 -0.096 0.000 1.089 18 K HN -0.141 nan 8.250 nan 0.000 0.476 19 F N 6.646 126.712 119.950 0.194 0.000 2.564 19 F HA 0.269 4.797 4.527 0.001 0.000 0.361 19 F C -1.997 173.952 175.800 0.249 0.000 1.161 19 F CA -2.300 55.813 58.000 0.188 0.000 1.198 19 F CB 1.241 40.374 39.000 0.222 0.000 1.424 19 F HN 0.400 nan 8.300 nan 0.000 0.517 20 P HA 0.027 nan 4.420 nan 0.000 0.264 20 P C -0.597 176.992 177.300 0.482 0.000 1.193 20 P CA 0.863 64.163 63.100 0.334 0.000 0.763 20 P CB 0.712 32.571 31.700 0.265 0.000 0.810 21 H N 1.700 120.938 119.070 0.280 0.000 2.917 21 H HA 0.506 5.063 4.556 0.001 0.000 0.299 21 H C -1.836 173.653 175.328 0.267 0.000 1.418 21 H CA -0.970 55.254 56.048 0.294 0.000 1.138 21 H CB 0.338 30.075 29.762 -0.042 0.000 1.830 21 H HN 0.198 nan 8.280 nan 0.000 0.514 22 L N 0.985 122.364 121.223 0.261 0.000 2.370 22 L HA 0.635 4.976 4.340 0.001 0.000 0.266 22 L C -0.044 176.952 176.870 0.210 0.000 1.002 22 L CA -0.884 54.008 54.840 0.086 0.000 0.818 22 L CB 2.564 44.582 42.059 -0.068 0.000 1.325 22 L HN 0.543 nan 8.230 nan 0.000 0.418 23 R N 1.819 122.412 120.500 0.153 0.000 2.514 23 R HA 0.433 4.773 4.340 0.001 0.000 0.296 23 R C -1.586 174.792 176.300 0.130 0.000 1.012 23 R CA -0.600 55.637 56.100 0.229 0.000 0.897 23 R CB 1.420 31.897 30.300 0.296 0.000 1.184 23 R HN 0.353 nan 8.270 nan 0.000 0.440 24 F N 4.347 124.391 119.950 0.158 0.000 2.484 24 F HA 0.061 4.589 4.527 0.001 0.000 0.360 24 F C 1.931 177.801 175.800 0.117 0.000 1.101 24 F CA -0.125 57.977 58.000 0.170 0.000 1.251 24 F CB 0.768 39.843 39.000 0.126 0.000 1.132 24 F HN 0.424 nan 8.300 nan 0.000 0.570 25 M N 0.721 120.441 119.600 0.199 0.000 2.159 25 M HA -0.146 4.334 4.480 0.001 0.000 0.263 25 M C 0.732 177.110 176.300 0.130 0.000 1.063 25 M CA 1.325 56.699 55.300 0.123 0.000 1.110 25 M CB -0.816 31.819 32.600 0.060 0.000 1.374 25 M HN 0.593 nan 8.290 nan 0.000 0.411 26 Q N 1.596 121.497 119.800 0.168 0.000 2.271 26 Q HA 0.223 4.563 4.340 0.001 0.000 0.258 26 Q C -0.450 175.620 176.000 0.115 0.000 0.936 26 Q CA -0.385 55.490 55.803 0.120 0.000 0.909 26 Q CB 1.494 30.294 28.738 0.104 0.000 1.253 26 Q HN 0.379 nan 8.270 nan 0.000 0.440 27 T N 1.045 115.646 114.554 0.078 0.000 2.860 27 T HA 0.351 4.702 4.350 0.001 0.000 0.299 27 T C 0.494 175.220 174.700 0.043 0.000 1.045 27 T CA -0.678 61.458 62.100 0.060 0.000 1.071 27 T CB 0.470 69.366 68.868 0.046 0.000 0.985 27 T HN 0.518 nan 8.240 nan 0.000 0.537 28 L N 2.555 123.796 121.223 0.031 0.000 2.456 28 L HA 0.435 4.776 4.340 0.001 0.000 0.257 28 L C -1.574 175.309 176.870 0.022 0.000 1.162 28 L CA -2.260 52.592 54.840 0.020 0.000 0.808 28 L CB 0.283 42.352 42.059 0.016 0.000 1.136 28 L HN 0.575 nan 8.230 nan 0.000 0.466 29 P HA 0.217 nan 4.420 nan 0.000 0.284 29 P C -1.109 176.202 177.300 0.019 0.000 1.292 29 P CA -0.588 62.523 63.100 0.017 0.000 0.800 29 P CB 0.868 32.577 31.700 0.014 0.000 1.188 30 A N 0.177 123.008 122.820 0.018 0.000 2.462 30 A HA 0.476 4.797 4.320 0.001 0.000 0.243 30 A C 0.316 177.914 177.584 0.023 0.000 1.076 30 A CA -0.053 51.994 52.037 0.018 0.000 0.773 30 A CB -0.543 18.462 19.000 0.009 0.000 1.010 30 A HN 0.443 nan 8.150 nan 0.000 0.493 31 V N 0.317 120.255 119.914 0.040 0.000 2.925 31 V HA 0.673 4.793 4.120 0.001 0.000 0.311 31 V C 0.260 176.408 176.094 0.090 0.000 1.104 31 V CA -0.889 61.445 62.300 0.057 0.000 0.954 31 V CB 1.881 33.746 31.823 0.070 0.000 1.022 31 V HN 0.929 nan 8.190 nan 0.000 0.427 32 R N 0.695 121.215 120.500 0.033 0.000 2.335 32 R HA 0.415 4.755 4.340 0.001 0.000 0.210 32 R C -0.013 176.145 176.300 -0.235 0.000 0.892 32 R CA 0.056 56.133 56.100 -0.038 0.000 1.048 32 R CB 0.664 30.915 30.300 -0.082 0.000 1.067 32 R HN 0.848 nan 8.270 nan 0.000 0.524 33 Q N 0.364 120.097 119.800 -0.112 0.000 2.418 33 Q HA 0.534 4.875 4.340 0.001 0.000 0.282 33 Q C -1.886 174.161 176.000 0.077 0.000 1.044 33 Q CA -0.915 54.779 55.803 -0.183 0.000 0.813 33 Q CB 2.933 31.565 28.738 -0.177 0.000 1.428 33 Q HN -0.120 nan 8.270 nan 0.000 0.402 34 L N 0.284 121.614 121.223 0.178 0.000 2.549 34 L HA 0.541 4.882 4.340 0.001 0.000 0.259 34 L C -1.632 175.311 176.870 0.121 0.000 0.934 34 L CA 0.149 55.031 54.840 0.071 0.000 0.865 34 L CB 2.829 44.752 42.059 -0.228 0.000 1.352 34 L HN 0.660 nan 8.230 nan 0.000 0.410 35 T N 3.437 118.050 114.554 0.099 0.000 2.840 35 T HA 0.666 5.016 4.350 0.001 0.000 0.287 35 T C -1.110 173.673 174.700 0.139 0.000 0.991 35 T CA -0.397 61.803 62.100 0.167 0.000 0.964 35 T CB 1.509 70.475 68.868 0.165 0.000 0.954 35 T HN 0.264 nan 8.240 nan 0.000 0.438 36 V N 3.168 123.119 119.914 0.063 0.000 2.378 36 V HA 0.455 4.575 4.120 0.001 0.000 0.288 36 V C -0.155 175.968 176.094 0.049 0.000 1.016 36 V CA -0.737 61.508 62.300 -0.092 0.000 0.840 36 V CB 1.062 32.636 31.823 -0.415 0.000 0.994 36 V HN 1.011 nan 8.190 nan 0.000 0.431 37 c N 5.426 124.077 118.600 0.085 0.000 2.561 37 c HA 0.960 5.530 4.570 0.001 0.000 0.319 37 c C -0.290 173.753 174.090 -0.078 0.000 1.198 37 c CA -0.464 55.917 56.329 0.086 0.000 1.665 37 c CB 1.562 44.287 42.510 0.360 0.000 2.258 37 c HN 0.974 nan 8.230 nan 0.000 0.493 38 Q N 1.724 121.347 119.800 -0.295 0.000 2.776 38 Q HA 0.403 4.743 4.340 0.001 0.000 0.289 38 Q C -2.016 173.763 176.000 -0.370 0.000 0.912 38 Q CA -0.761 54.864 55.803 -0.297 0.000 0.789 38 Q CB 1.087 29.664 28.738 -0.268 0.000 1.498 38 Q HN 0.793 nan 8.270 nan 0.000 0.408 39 R N 1.243 121.638 120.500 -0.174 0.000 2.294 39 R HA 0.740 5.080 4.340 0.001 0.000 0.319 39 R C -0.045 176.429 176.300 0.289 0.000 0.984 39 R CA -0.331 55.793 56.100 0.041 0.000 0.861 39 R CB 0.958 31.234 30.300 -0.040 0.000 1.104 39 R HN 0.656 nan 8.270 nan 0.000 0.451 40 I N -1.603 119.207 120.570 0.399 0.000 2.730 40 I HA 0.514 4.684 4.170 0.001 0.000 0.298 40 I C -1.002 175.288 176.117 0.288 0.000 1.089 40 I CA -0.996 60.512 61.300 0.347 0.000 1.041 40 I CB 2.435 40.486 38.000 0.085 0.000 1.235 40 I HN 0.434 nan 8.210 nan 0.000 0.423 41 K N 6.500 126.861 120.400 -0.064 0.000 2.575 41 K HA 0.518 4.838 4.320 0.001 0.000 0.236 41 K C -2.785 173.696 176.600 -0.198 0.000 0.976 41 K CA -1.740 54.349 56.287 -0.330 0.000 0.985 41 K CB 1.663 33.529 32.500 -1.056 0.000 1.198 41 K HN 0.434 nan 8.250 nan 0.000 0.464 42 P HA 0.058 nan 4.420 nan 0.000 0.275 42 P C -0.281 176.932 177.300 -0.145 0.000 1.227 42 P CA -0.340 62.637 63.100 -0.206 0.000 0.781 42 P CB 0.516 32.236 31.700 0.034 0.000 0.906 43 F N 0.812 120.426 119.950 -0.559 0.000 2.731 43 F HA 0.134 4.661 4.527 0.001 0.000 0.298 43 F C 1.224 176.898 175.800 -0.210 0.000 1.106 43 F CA 0.201 57.998 58.000 -0.337 0.000 1.329 43 F CB -0.772 38.049 39.000 -0.298 0.000 1.100 43 F HN 0.457 nan 8.300 nan 0.000 0.592 44 H N -4.231 114.815 119.070 -0.040 0.000 3.012 44 H HA 0.539 5.095 4.556 0.001 0.000 0.367 44 H C 0.611 175.933 175.328 -0.011 0.000 1.211 44 H CA -1.125 54.904 56.048 -0.032 0.000 1.139 44 H CB 0.784 30.516 29.762 -0.050 0.000 1.838 44 H HN -0.245 nan 8.280 nan 0.000 0.550 45 R N 0.369 120.987 120.500 0.197 0.000 2.119 45 R HA -0.014 4.327 4.340 0.001 0.000 0.222 45 R C 0.250 176.678 176.300 0.215 0.000 1.088 45 R CA 0.620 56.813 56.100 0.156 0.000 0.984 45 R CB -0.091 30.265 30.300 0.095 0.000 0.884 45 R HN 0.790 nan 8.270 nan 0.000 0.447 46 N N 1.302 120.128 118.700 0.210 0.000 2.415 46 N HA -0.043 4.698 4.740 0.001 0.000 0.248 46 N C -0.509 175.131 175.510 0.216 0.000 1.271 46 N CA 0.189 53.302 53.050 0.105 0.000 0.913 46 N CB 0.314 38.774 38.487 -0.045 0.000 1.129 46 N HN -0.232 nan 8.380 nan 0.000 0.444 47 T N 0.070 114.681 114.554 0.095 0.000 2.933 47 T HA 0.342 4.692 4.350 0.001 0.000 0.306 47 T C 0.615 175.421 174.700 0.177 0.000 1.045 47 T CA 0.190 62.366 62.100 0.127 0.000 1.143 47 T CB 0.173 69.044 68.868 0.005 0.000 1.003 47 T HN 0.704 nan 8.240 nan 0.000 0.540 48 G N 1.565 110.477 108.800 0.186 0.000 2.719 48 G HA2 0.546 4.507 3.960 0.001 0.000 0.298 48 G HA3 0.546 4.507 3.960 0.001 0.000 0.298 48 G C -1.844 173.057 174.900 0.001 0.000 1.411 48 G CA -0.776 44.509 45.100 0.308 0.000 0.991 48 G HN 0.580 nan 8.290 nan 0.000 0.509 49 Y N 1.644 122.052 120.300 0.181 0.000 2.326 49 Y HA 0.410 4.960 4.550 0.001 0.000 0.337 49 Y C 1.349 177.201 175.900 -0.081 0.000 1.023 49 Y CA -0.537 57.580 58.100 0.030 0.000 1.143 49 Y CB 1.659 40.130 38.460 0.019 0.000 1.183 49 Y HN 0.394 nan 8.280 nan 0.000 0.485 50 I N 1.505 121.984 120.570 -0.152 0.000 2.499 50 I HA -0.038 4.132 4.170 0.001 0.000 0.243 50 I C 0.039 176.087 176.117 -0.115 0.000 1.085 50 I CA 0.495 61.591 61.300 -0.339 0.000 1.422 50 I CB 0.267 37.887 38.000 -0.634 0.000 1.165 50 I HN 0.361 nan 8.210 nan 0.000 0.440 51 F N 1.736 121.580 119.950 -0.177 0.000 2.388 51 F HA 0.475 5.002 4.527 0.001 0.000 0.358 51 F C 0.035 175.842 175.800 0.011 0.000 1.122 51 F CA -0.678 57.279 58.000 -0.072 0.000 1.056 51 F CB 1.254 40.215 39.000 -0.065 0.000 1.155 51 F HN -0.255 nan 8.300 nan 0.000 0.461 52 S N 6.641 122.216 115.700 -0.208 0.000 2.552 52 S HA 0.558 5.028 4.470 0.001 0.000 0.314 52 S C -1.265 173.210 174.600 -0.208 0.000 1.099 52 S CA -0.528 57.616 58.200 -0.093 0.000 1.070 52 S CB 0.755 63.921 63.200 -0.057 0.000 0.998 52 S HN 0.859 nan 8.310 nan 0.000 0.474 53 C N 5.306 124.597 119.300 -0.015 0.000 2.369 53 C HA 0.920 5.380 4.460 0.001 0.000 0.322 53 C C 0.005 175.016 174.990 0.035 0.000 1.258 53 C CA -0.058 58.962 59.018 0.002 0.000 1.487 53 C CB -0.347 27.494 27.740 0.168 0.000 2.165 53 C HN 1.070 nan 8.230 nan 0.000 0.483 54 A N 4.438 127.265 122.820 0.011 0.000 2.414 54 A HA 0.920 5.241 4.320 0.001 0.000 0.306 54 A C -0.096 177.498 177.584 0.016 0.000 1.054 54 A CA -0.217 51.826 52.037 0.010 0.000 0.724 54 A CB 1.598 20.591 19.000 -0.012 0.000 1.267 54 A HN 1.113 nan 8.150 nan 0.000 0.418 55 T N -1.427 113.139 114.554 0.020 0.000 2.940 55 T HA 0.538 4.888 4.350 0.001 0.000 0.288 55 T C 1.357 176.062 174.700 0.008 0.000 1.045 55 T CA 0.126 62.239 62.100 0.021 0.000 1.018 55 T CB 1.129 70.019 68.868 0.036 0.000 1.151 55 T HN 1.292 nan 8.240 nan 0.000 0.529 56 S N 1.470 117.174 115.700 0.007 0.000 2.374 56 S HA -0.234 4.236 4.470 0.001 0.000 0.227 56 S C 1.606 176.204 174.600 -0.004 0.000 1.037 56 S CA 1.508 59.707 58.200 -0.002 0.000 1.024 56 S CB -0.934 62.267 63.200 0.001 0.000 0.861 56 S HN 0.904 nan 8.310 nan 0.000 0.456 57 N N 0.639 119.342 118.700 0.006 0.000 2.353 57 N HA 0.058 4.799 4.740 0.001 0.000 0.185 57 N C 0.268 175.780 175.510 0.004 0.000 1.098 57 N CA 0.233 53.286 53.050 0.006 0.000 0.872 57 N CB 0.005 38.502 38.487 0.016 0.000 0.970 57 N HN 0.513 nan 8.380 nan 0.000 0.467 58 Q N 1.489 121.292 119.800 0.005 0.000 2.709 58 Q HA 0.122 4.462 4.340 0.001 0.000 0.232 58 Q C -0.526 175.467 176.000 -0.011 0.000 0.856 58 Q CA -0.467 55.335 55.803 -0.002 0.000 0.788 58 Q CB 0.889 29.639 28.738 0.020 0.000 1.386 58 Q HN 0.159 nan 8.270 nan 0.000 0.453 59 D N 1.696 122.077 120.400 -0.032 0.000 2.310 59 D HA -0.083 4.557 4.640 0.001 0.000 0.212 59 D C -0.404 175.866 176.300 -0.049 0.000 0.965 59 D CA 0.436 54.410 54.000 -0.043 0.000 0.879 59 D CB 0.340 41.101 40.800 -0.064 0.000 0.921 59 D HN 0.324 nan 8.370 nan 0.000 0.510 60 N N 0.754 119.422 118.700 -0.055 0.000 2.699 60 N HA 0.072 4.812 4.740 0.001 0.000 0.317 60 N C 1.032 176.509 175.510 -0.055 0.000 1.661 60 N CA -0.272 52.734 53.050 -0.073 0.000 0.979 60 N CB 1.025 39.448 38.487 -0.106 0.000 1.329 60 N HN 0.076 nan 8.380 nan 0.000 0.497 61 Q N -0.362 119.443 119.800 0.008 0.000 2.046 61 Q HA 0.051 4.391 4.340 0.001 0.000 0.200 61 Q C -0.304 175.747 176.000 0.085 0.000 0.975 61 Q CA 1.068 56.909 55.803 0.062 0.000 0.836 61 Q CB 0.232 29.045 28.738 0.124 0.000 0.896 61 Q HN 0.427 nan 8.270 nan 0.000 0.428 62 F N -0.139 119.769 119.950 -0.070 0.000 2.651 62 F HA 0.387 4.914 4.527 0.001 0.000 0.329 62 F C -1.663 174.149 175.800 0.020 0.000 1.186 62 F CA -0.793 57.153 58.000 -0.091 0.000 1.046 62 F CB 1.094 40.066 39.000 -0.047 0.000 1.296 62 F HN -0.191 nan 8.300 nan 0.000 0.497 63 I N 4.672 125.082 120.570 -0.268 0.000 2.534 63 I HA 0.440 4.611 4.170 0.001 0.000 0.288 63 I C -0.514 175.487 176.117 -0.193 0.000 1.077 63 I CA -0.876 60.391 61.300 -0.055 0.000 1.051 63 I CB 2.339 40.340 38.000 0.002 0.000 1.234 63 I HN 0.588 nan 8.210 nan 0.000 0.425 64 T N 1.674 116.159 114.554 -0.114 0.000 2.929 64 T HA 0.848 5.198 4.350 0.001 0.000 0.284 64 T C -0.070 174.520 174.700 -0.183 0.000 1.014 64 T CA -0.546 61.337 62.100 -0.361 0.000 1.051 64 T CB 1.863 70.301 68.868 -0.716 0.000 1.028 64 T HN 0.812 nan 8.240 nan 0.000 0.485 65 S N 1.408 116.996 115.700 -0.186 0.000 2.643 65 S HA 0.795 5.266 4.470 0.001 0.000 0.270 65 S C -0.945 173.653 174.600 -0.002 0.000 1.166 65 S CA -1.118 56.959 58.200 -0.206 0.000 0.815 65 S CB 1.470 64.369 63.200 -0.500 0.000 1.139 65 S HN 1.437 nan 8.310 nan 0.000 0.472 66 M N -0.102 119.515 119.600 0.029 0.000 2.682 66 M HA 0.887 5.368 4.480 0.001 0.000 0.272 66 M C -2.050 174.355 176.300 0.175 0.000 1.232 66 M CA -0.965 54.382 55.300 0.079 0.000 0.849 66 M CB 1.864 34.480 32.600 0.027 0.000 1.695 66 M HN 1.280 nan 8.290 nan 0.000 0.481 67 Y N -1.628 118.668 120.300 -0.007 0.000 2.662 67 Y HA 0.763 5.314 4.550 0.001 0.000 0.334 67 Y C -2.487 173.376 175.900 -0.061 0.000 1.185 67 Y CA -1.421 56.661 58.100 -0.029 0.000 1.074 67 Y CB 0.710 39.111 38.460 -0.098 0.000 1.330 67 Y HN 0.601 nan 8.280 nan 0.000 0.458 68 V N 3.781 123.813 119.914 0.197 0.000 2.398 68 V HA 0.395 4.516 4.120 0.001 0.000 0.286 68 V C 0.004 176.200 176.094 0.170 0.000 1.026 68 V CA -1.143 61.195 62.300 0.063 0.000 0.868 68 V CB 1.267 33.108 31.823 0.030 0.000 0.982 68 V HN 0.748 nan 8.190 nan 0.000 0.443 69 K N 2.029 122.479 120.400 0.083 0.000 2.187 69 K HA 0.133 4.454 4.320 0.001 0.000 0.247 69 K C 1.565 178.200 176.600 0.059 0.000 1.019 69 K CA 0.470 56.827 56.287 0.117 0.000 0.893 69 K CB 0.530 33.059 32.500 0.049 0.000 1.025 69 K HN 0.823 nan 8.250 nan 0.000 0.500 70 S N 0.542 116.268 115.700 0.044 0.000 2.400 70 S HA -0.185 4.286 4.470 0.001 0.000 0.232 70 S C 1.220 175.829 174.600 0.015 0.000 1.025 70 S CA 1.824 60.037 58.200 0.022 0.000 0.993 70 S CB -0.367 62.840 63.200 0.012 0.000 0.808 70 S HN 0.755 nan 8.310 nan 0.000 0.478 71 D N 0.524 120.931 120.400 0.011 0.000 2.349 71 D HA 0.237 4.878 4.640 0.001 0.000 0.224 71 D C 1.400 177.701 176.300 0.002 0.000 1.029 71 D CA 0.648 54.651 54.000 0.005 0.000 0.879 71 D CB -0.688 40.113 40.800 0.001 0.000 0.906 71 D HN 0.676 nan 8.370 nan 0.000 0.528 72 G N -0.637 108.164 108.800 0.002 0.000 2.175 72 G HA2 -0.259 3.702 3.960 0.001 0.000 0.244 72 G HA3 -0.259 3.702 3.960 0.001 0.000 0.244 72 G C 0.401 175.281 174.900 -0.033 0.000 0.982 72 G CA 0.262 45.358 45.100 -0.006 0.000 0.641 72 G HN 0.460 nan 8.290 nan 0.000 0.527 73 T N 1.347 115.876 114.554 -0.041 0.000 2.901 73 T HA 0.448 4.799 4.350 0.001 0.000 0.301 73 T C 0.398 175.019 174.700 -0.130 0.000 1.012 73 T CA 0.094 62.150 62.100 -0.074 0.000 1.135 73 T CB 1.596 70.424 68.868 -0.067 0.000 0.936 73 T HN 0.670 nan 8.240 nan 0.000 0.539 74 L N 4.133 125.260 121.223 -0.160 0.000 2.331 74 L HA 0.445 4.786 4.340 0.001 0.000 0.278 74 L C -0.159 176.554 176.870 -0.262 0.000 1.106 74 L CA -0.046 54.664 54.840 -0.215 0.000 0.824 74 L CB 0.434 42.363 42.059 -0.216 0.000 1.142 74 L HN 0.451 nan 8.230 nan 0.000 0.443 75 N N 4.317 122.777 118.700 -0.400 0.000 2.399 75 N HA 0.538 5.278 4.740 0.001 0.000 0.280 75 N C -1.572 173.771 175.510 -0.279 0.000 1.008 75 N CA -0.264 52.494 53.050 -0.486 0.000 0.894 75 N CB 1.356 39.141 38.487 -1.170 0.000 1.273 75 N HN 0.569 nan 8.380 nan 0.000 0.486 76 L N 1.494 122.664 121.223 -0.088 0.000 2.296 76 L HA 0.736 5.076 4.340 0.001 0.000 0.286 76 L C 0.843 177.806 176.870 0.156 0.000 1.023 76 L CA -0.868 53.980 54.840 0.013 0.000 0.812 76 L CB 1.735 43.681 42.059 -0.189 0.000 1.223 76 L HN 0.488 nan 8.230 nan 0.000 0.421 77 G N 2.722 111.645 108.800 0.205 0.000 2.473 77 G HA2 0.716 4.676 3.960 0.001 0.000 0.321 77 G HA3 0.716 4.676 3.960 0.001 0.000 0.321 77 G C -1.841 172.981 174.900 -0.130 0.000 1.200 77 G CA -0.410 44.553 45.100 -0.229 0.000 0.963 77 G HN 0.342 nan 8.290 nan 0.000 0.483 78 L N -0.314 120.742 121.223 -0.278 0.000 2.445 78 L HA 0.696 5.037 4.340 0.001 0.000 0.262 78 L C -0.726 175.936 176.870 -0.348 0.000 0.974 78 L CA -0.685 53.977 54.840 -0.295 0.000 0.822 78 L CB 2.439 44.370 42.059 -0.212 0.000 1.339 78 L HN 0.647 nan 8.230 nan 0.000 0.409 79 Q N 3.334 122.893 119.800 -0.402 0.000 2.323 79 Q HA 0.783 5.123 4.340 0.001 0.000 0.271 79 Q C -2.177 173.555 176.000 -0.446 0.000 1.048 79 Q CA -0.685 54.922 55.803 -0.325 0.000 0.792 79 Q CB 2.302 30.926 28.738 -0.190 0.000 1.280 79 Q HN 0.589 nan 8.270 nan 0.000 0.441 80 V N 4.322 123.996 119.914 -0.400 0.000 2.588 80 V HA 0.322 4.443 4.120 0.001 0.000 0.304 80 V C -0.177 175.704 176.094 -0.354 0.000 1.042 80 V CA -0.726 61.305 62.300 -0.448 0.000 0.877 80 V CB 1.551 33.002 31.823 -0.619 0.000 0.996 80 V HN 1.057 nan 8.190 nan 0.000 0.425 81 N N 4.038 122.526 118.700 -0.354 0.000 2.705 81 N HA -0.248 4.492 4.740 0.001 0.000 0.255 81 N C 0.693 176.060 175.510 -0.240 0.000 1.008 81 N CA 1.473 54.287 53.050 -0.394 0.000 0.742 81 N CB -0.734 37.217 38.487 -0.893 0.000 0.906 81 N HN 1.878 nan 8.380 nan 0.000 0.541 82 A N -1.557 121.160 122.820 -0.172 0.000 2.816 82 A HA -0.257 4.063 4.320 0.001 0.000 0.270 82 A C 1.092 178.606 177.584 -0.116 0.000 1.413 82 A CA 1.659 53.620 52.037 -0.126 0.000 0.866 82 A CB -2.438 16.504 19.000 -0.096 0.000 1.032 82 A HN 1.853 nan 8.150 nan 0.000 0.642 83 S N 0.109 115.725 115.700 -0.140 0.000 2.626 83 S HA 0.634 5.104 4.470 0.001 0.000 0.257 83 S C 0.692 175.238 174.600 -0.090 0.000 1.288 83 S CA 0.219 58.354 58.200 -0.108 0.000 0.980 83 S CB 0.803 63.931 63.200 -0.120 0.000 0.975 83 S HN 2.036 nan 8.310 nan 0.000 0.577 84 S N 0.640 116.301 115.700 -0.065 0.000 2.614 84 S HA 0.297 4.768 4.470 0.001 0.000 0.265 84 S C -0.135 174.415 174.600 -0.084 0.000 1.303 84 S CA -0.929 57.244 58.200 -0.046 0.000 1.000 84 S CB -0.242 62.949 63.200 -0.015 0.000 0.935 84 S HN 0.694 nan 8.310 nan 0.000 0.551 85 N N 2.118 120.770 118.700 -0.079 0.000 2.475 85 N HA 0.155 4.895 4.740 0.001 0.000 0.267 85 N C -0.614 174.704 175.510 -0.320 0.000 1.169 85 N CA 0.080 52.991 53.050 -0.232 0.000 0.947 85 N CB 0.407 38.755 38.487 -0.232 0.000 1.061 85 N HN 0.492 nan 8.380 nan 0.000 0.466 86 K N 2.979 123.153 120.400 -0.376 0.000 2.240 86 K HA 0.306 4.626 4.320 0.001 0.000 0.271 86 K C -0.629 175.743 176.600 -0.380 0.000 1.018 86 K CA -0.422 55.715 56.287 -0.250 0.000 0.874 86 K CB 0.756 33.175 32.500 -0.135 0.000 1.098 86 K HN 0.394 nan 8.250 nan 0.000 0.458 87 Y N 1.704 122.007 120.300 0.006 0.000 2.409 87 Y HA 0.500 5.051 4.550 0.001 0.000 0.339 87 Y C 0.339 176.206 175.900 -0.054 0.000 1.033 87 Y CA -0.849 57.236 58.100 -0.023 0.000 1.094 87 Y CB 1.585 40.049 38.460 0.006 0.000 1.210 87 Y HN 0.347 nan 8.280 nan 0.000 0.456 88 I N 2.089 122.706 120.570 0.079 0.000 2.478 88 I HA 0.277 4.447 4.170 0.001 0.000 0.287 88 I C -0.566 175.515 176.117 -0.060 0.000 1.042 88 I CA -0.585 60.706 61.300 -0.014 0.000 1.067 88 I CB 1.864 39.823 38.000 -0.068 0.000 1.233 88 I HN 0.511 nan 8.210 nan 0.000 0.431 89 S N 4.018 119.676 115.700 -0.069 0.000 2.565 89 S HA 0.322 4.793 4.470 0.001 0.000 0.276 89 S C -0.465 174.074 174.600 -0.102 0.000 1.326 89 S CA -0.430 57.708 58.200 -0.104 0.000 1.045 89 S CB 0.747 63.898 63.200 -0.081 0.000 0.918 89 S HN 0.578 nan 8.310 nan 0.000 0.505 90 c N 4.748 123.281 118.600 -0.112 0.000 2.351 90 c HA 0.456 5.026 4.570 0.001 0.000 0.326 90 c C -1.869 172.181 174.090 -0.068 0.000 1.272 90 c CA -1.607 54.667 56.329 -0.092 0.000 1.650 90 c CB 1.119 43.571 42.510 -0.096 0.000 2.257 90 c HN 0.628 nan 8.230 nan 0.000 0.505 91 P HA 0.218 nan 4.420 nan 0.000 0.231 91 P C -0.547 176.750 177.300 -0.006 0.000 1.756 91 P CA 0.779 63.864 63.100 -0.025 0.000 0.990 91 P CB -0.060 31.629 31.700 -0.018 0.000 1.973 92 I N -0.927 119.635 120.570 -0.014 0.000 2.644 92 I HA 0.292 4.463 4.170 0.001 0.000 0.291 92 I C -0.819 175.293 176.117 -0.009 0.000 1.180 92 I CA -1.013 60.297 61.300 0.016 0.000 1.040 92 I CB 2.925 40.954 38.000 0.049 0.000 1.255 92 I HN -0.175 nan 8.210 nan 0.000 0.422 93 E N 7.036 127.254 120.200 0.029 0.000 2.259 93 E HA 0.321 4.672 4.350 0.001 0.000 0.281 93 E C -0.794 175.823 176.600 0.028 0.000 1.037 93 E CA -0.644 55.767 56.400 0.018 0.000 0.854 93 E CB 1.124 30.848 29.700 0.040 0.000 1.051 93 E HN 0.347 nan 8.360 nan 0.000 0.409 94 I N 3.666 124.201 120.570 -0.059 0.000 2.365 94 I HA 0.119 4.290 4.170 0.001 0.000 0.291 94 I C 0.103 176.251 176.117 0.052 0.000 1.004 94 I CA -0.050 61.175 61.300 -0.124 0.000 1.311 94 I CB 1.089 38.925 38.000 -0.274 0.000 1.401 94 I HN 0.497 nan 8.210 nan 0.000 0.491 95 E N 6.496 126.827 120.200 0.217 0.000 2.114 95 E HA 0.390 4.740 4.350 0.001 0.000 0.266 95 E C -0.695 176.016 176.600 0.184 0.000 0.896 95 E CA -0.636 55.868 56.400 0.174 0.000 0.750 95 E CB 1.616 31.422 29.700 0.177 0.000 1.121 95 E HN 0.411 nan 8.360 nan 0.000 0.413 96 L N 2.175 123.461 121.223 0.105 0.000 2.559 96 L HA 0.029 4.370 4.340 0.001 0.000 0.282 96 L C 1.465 178.395 176.870 0.099 0.000 1.232 96 L CA 0.949 55.847 54.840 0.098 0.000 0.885 96 L CB 0.020 42.114 42.059 0.059 0.000 1.131 96 L HN 1.024 nan 8.230 nan 0.000 0.498 97 G N 1.271 110.146 108.800 0.125 0.000 2.194 97 G HA2 -0.183 3.778 3.960 0.001 0.000 0.236 97 G HA3 -0.183 3.778 3.960 0.001 0.000 0.236 97 G C 0.187 175.084 174.900 -0.004 0.000 0.987 97 G CA -0.453 44.692 45.100 0.075 0.000 0.635 97 G HN 0.507 nan 8.290 nan 0.000 0.520 98 Q N -0.854 118.979 119.800 0.055 0.000 2.248 98 Q HA 0.577 4.918 4.340 0.001 0.000 0.263 98 Q C -0.346 175.594 176.000 -0.098 0.000 1.007 98 Q CA -0.709 55.080 55.803 -0.024 0.000 0.877 98 Q CB 1.068 29.800 28.738 -0.010 0.000 1.315 98 Q HN 0.388 nan 8.270 nan 0.000 0.454 99 W N 1.211 122.413 121.300 -0.164 0.000 2.261 99 W HA 0.359 5.019 4.660 0.001 0.000 0.323 99 W C -0.496 175.748 176.519 -0.458 0.000 1.243 99 W CA -0.004 57.262 57.345 -0.131 0.000 1.210 99 W CB 0.630 30.058 29.460 -0.052 0.000 1.149 99 W HN 0.421 nan 8.180 nan 0.000 0.562 100 Y N 0.752 121.283 120.300 0.384 0.000 2.544 100 Y HA 0.191 4.742 4.550 0.001 0.000 0.342 100 Y C -0.246 175.785 175.900 0.217 0.000 1.062 100 Y CA -1.381 56.863 58.100 0.240 0.000 1.023 100 Y CB 1.551 40.102 38.460 0.152 0.000 1.308 100 Y HN 0.302 nan 8.280 nan 0.000 0.457 101 H N 2.365 121.586 119.070 0.252 0.000 2.488 101 H HA 0.699 5.256 4.556 0.001 0.000 0.322 101 H C -1.588 173.831 175.328 0.152 0.000 1.078 101 H CA -0.306 55.836 56.048 0.157 0.000 1.260 101 H CB 1.206 31.020 29.762 0.086 0.000 1.425 101 H HN 0.519 nan 8.280 nan 0.000 0.471 102 V N 5.171 124.913 119.914 -0.287 0.000 2.604 102 V HA 0.290 4.410 4.120 0.001 0.000 0.305 102 V C -0.388 175.646 176.094 -0.100 0.000 1.043 102 V CA -0.665 61.586 62.300 -0.081 0.000 0.888 102 V CB 1.856 33.658 31.823 -0.035 0.000 0.995 102 V HN 0.882 nan 8.190 nan 0.000 0.429 103 c N 3.897 122.551 118.600 0.091 0.000 2.686 103 c HA 0.719 5.290 4.570 0.001 0.000 0.318 103 c C -1.009 173.193 174.090 0.187 0.000 1.160 103 c CA -0.451 55.982 56.329 0.173 0.000 1.396 103 c CB 1.069 43.698 42.510 0.199 0.000 1.924 103 c HN 1.014 nan 8.230 nan 0.000 0.471 104 H N 2.421 121.561 119.070 0.117 0.000 2.481 104 H HA 0.604 5.161 4.556 0.001 0.000 0.333 104 H C -0.455 175.004 175.328 0.217 0.000 1.066 104 H CA -0.217 55.923 56.048 0.154 0.000 1.209 104 H CB 1.583 31.406 29.762 0.101 0.000 1.445 104 H HN 0.437 nan 8.280 nan 0.000 0.488 105 V N 3.999 124.116 119.914 0.338 0.000 2.384 105 V HA 0.208 4.328 4.120 0.001 0.000 0.287 105 V C -0.923 175.391 176.094 0.366 0.000 1.020 105 V CA -0.823 61.653 62.300 0.293 0.000 0.850 105 V CB 1.021 32.982 31.823 0.230 0.000 0.987 105 V HN 0.762 nan 8.190 nan 0.000 0.436 106 W N 4.506 125.923 121.300 0.195 0.000 2.883 106 W HA 0.704 5.364 4.660 0.000 0.000 0.335 106 W C -0.484 176.118 176.519 0.138 0.000 1.083 106 W CA -0.596 56.871 57.345 0.203 0.000 1.233 106 W CB 2.087 31.780 29.460 0.389 0.000 1.412 106 W HN 0.475 nan 8.180 nan 0.000 0.490 107 S N 3.569 118.716 115.700 -0.922 0.000 2.756 107 S HA 0.436 4.906 4.470 0.001 0.000 0.303 107 S C 0.622 174.485 174.600 -1.229 0.000 1.135 107 S CA 0.010 57.635 58.200 -0.958 0.000 1.066 107 S CB 0.868 63.828 63.200 -0.401 0.000 1.008 107 S HN 0.905 nan 8.310 nan 0.000 0.482 108 G N 2.921 110.833 108.800 -1.480 0.000 2.572 108 G HA2 -0.011 3.950 3.960 0.001 0.000 0.216 108 G HA3 -0.011 3.950 3.960 0.001 0.000 0.216 108 G C 1.150 175.903 174.900 -0.245 0.000 1.133 108 G CA 0.729 45.456 45.100 -0.622 0.000 0.791 108 G HN 0.636 nan 8.290 nan 0.000 0.538 109 V N 2.259 122.002 119.914 -0.286 0.000 2.343 109 V HA -0.117 4.003 4.120 0.001 0.000 0.247 109 V C 2.302 178.337 176.094 -0.099 0.000 1.051 109 V CA 2.247 64.459 62.300 -0.148 0.000 1.036 109 V CB -0.226 31.513 31.823 -0.140 0.000 0.654 109 V HN 0.632 nan 8.190 nan 0.000 0.451 110 D N -1.196 119.132 120.400 -0.121 0.000 2.469 110 D HA 0.188 4.828 4.640 0.001 0.000 0.213 110 D C 1.495 177.774 176.300 -0.035 0.000 1.135 110 D CA 0.742 54.704 54.000 -0.063 0.000 0.834 110 D CB 0.436 41.200 40.800 -0.060 0.000 1.009 110 D HN 0.481 nan 8.370 nan 0.000 0.507 111 G N 1.424 110.193 108.800 -0.052 0.000 2.160 111 G HA2 -0.341 3.619 3.960 0.001 0.000 0.251 111 G HA3 -0.341 3.619 3.960 0.001 0.000 0.251 111 G C 0.111 175.052 174.900 0.069 0.000 1.008 111 G CA 0.228 45.362 45.100 0.058 0.000 0.724 111 G HN 0.626 nan 8.290 nan 0.000 0.514 112 R N -0.281 120.213 120.500 -0.010 0.000 2.368 112 R HA 0.728 5.068 4.340 0.001 0.000 0.302 112 R C 0.289 176.647 176.300 0.097 0.000 1.002 112 R CA -0.772 55.347 56.100 0.032 0.000 0.929 112 R CB 0.539 30.837 30.300 -0.004 0.000 1.073 112 R HN 0.343 nan 8.270 nan 0.000 0.464 113 M N 3.817 123.499 119.600 0.136 0.000 2.383 113 M HA 0.621 5.101 4.480 0.001 0.000 0.325 113 M C -1.820 174.535 176.300 0.092 0.000 1.092 113 M CA -0.441 54.969 55.300 0.184 0.000 0.961 113 M CB 2.144 34.847 32.600 0.172 0.000 1.672 113 M HN 0.768 nan 8.290 nan 0.000 0.438 114 A N 3.982 126.867 122.820 0.108 0.000 2.520 114 A HA 0.756 5.076 4.320 0.001 0.000 0.298 114 A C -1.399 176.192 177.584 0.010 0.000 1.051 114 A CA -0.600 51.448 52.037 0.018 0.000 0.690 114 A CB 1.626 20.674 19.000 0.079 0.000 1.281 114 A HN 1.067 nan 8.150 nan 0.000 0.402 115 V N -0.869 118.915 119.914 -0.217 0.000 2.914 115 V HA 0.951 5.071 4.120 0.001 0.000 0.314 115 V C -1.367 174.492 176.094 -0.392 0.000 1.084 115 V CA -0.976 61.200 62.300 -0.207 0.000 0.963 115 V CB 1.477 33.096 31.823 -0.341 0.000 1.025 115 V HN 0.820 nan 8.190 nan 0.000 0.432 116 Y N 1.070 121.314 120.300 -0.094 0.000 2.492 116 Y HA 0.870 5.420 4.550 0.001 0.000 0.346 116 Y C 0.216 176.120 175.900 0.007 0.000 0.997 116 Y CA -0.420 57.666 58.100 -0.023 0.000 1.025 116 Y CB 2.432 40.904 38.460 0.019 0.000 1.263 116 Y HN 1.093 nan 8.280 nan 0.000 0.454 117 A N 2.359 125.270 122.820 0.152 0.000 2.319 117 A HA 0.615 4.935 4.320 0.001 0.000 0.310 117 A C -0.270 177.433 177.584 0.197 0.000 1.152 117 A CA -0.860 51.267 52.037 0.149 0.000 0.783 117 A CB 0.229 19.270 19.000 0.069 0.000 1.184 117 A HN 0.890 nan 8.150 nan 0.000 0.474 118 N N 1.178 120.032 118.700 0.258 0.000 2.721 118 N HA -0.214 4.526 4.740 0.001 0.000 0.249 118 N C 1.010 176.598 175.510 0.129 0.000 1.072 118 N CA 2.627 55.804 53.050 0.211 0.000 0.710 118 N CB -1.188 37.407 38.487 0.180 0.000 0.993 118 N HN 2.141 nan 8.380 nan 0.000 0.547 119 G N -2.696 106.192 108.800 0.146 0.000 2.179 119 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 119 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 119 G C -0.004 174.984 174.900 0.147 0.000 0.977 119 G CA 0.571 45.709 45.100 0.063 0.000 0.641 119 G HN 0.589 nan 8.290 nan 0.000 0.533 120 S N 2.277 118.094 115.700 0.195 0.000 2.501 120 S HA 0.682 5.153 4.470 0.001 0.000 0.301 120 S C -2.318 172.370 174.600 0.147 0.000 1.096 120 S CA -1.020 57.283 58.200 0.172 0.000 1.063 120 S CB 2.836 66.088 63.200 0.086 0.000 1.042 120 S HN 0.289 nan 8.310 nan 0.000 0.494 121 P HA 0.189 nan 4.420 nan 0.000 0.271 121 P C -0.189 176.943 177.300 -0.280 0.000 1.220 121 P CA -0.232 62.620 63.100 -0.414 0.000 0.768 121 P CB 0.520 32.070 31.700 -0.251 0.000 0.848 122 c N 2.579 120.963 118.600 -0.361 0.000 2.674 122 c HA 0.519 5.090 4.570 0.001 0.000 0.276 122 c C 1.334 175.313 174.090 -0.185 0.000 1.300 122 c CA 0.925 57.129 56.329 -0.209 0.000 1.732 122 c CB -0.638 41.758 42.510 -0.190 0.000 2.076 122 c HN 0.852 nan 8.230 nan 0.000 0.548 123 G N 0.151 108.808 108.800 -0.240 0.000 2.368 123 G HA2 0.419 4.380 3.960 0.001 0.000 0.302 123 G HA3 0.419 4.380 3.960 0.001 0.000 0.302 123 G C -0.841 173.965 174.900 -0.155 0.000 1.329 123 G CA 0.095 45.100 45.100 -0.159 0.000 0.935 123 G HN 0.384 nan 8.290 nan 0.000 0.590 124 T N -2.512 111.989 114.554 -0.088 0.000 2.887 124 T HA 0.831 5.181 4.350 0.001 0.000 0.292 124 T C -0.390 174.296 174.700 -0.023 0.000 1.087 124 T CA -0.459 61.609 62.100 -0.053 0.000 1.009 124 T CB 2.267 71.116 68.868 -0.031 0.000 1.203 124 T HN 1.452 nan 8.240 nan 0.000 0.518 125 M N 1.190 120.791 119.600 0.002 0.000 2.371 125 M HA 0.503 4.983 4.480 0.001 0.000 0.287 125 M C -1.471 174.850 176.300 0.035 0.000 1.149 125 M CA -0.514 54.795 55.300 0.015 0.000 0.929 125 M CB 2.095 34.703 32.600 0.013 0.000 1.683 125 M HN 0.680 nan 8.290 nan 0.000 0.470 126 E N 2.246 122.465 120.200 0.030 0.000 2.280 126 E HA 0.351 4.701 4.350 0.001 0.000 0.261 126 E C -0.405 176.226 176.600 0.052 0.000 1.088 126 E CA -0.146 56.277 56.400 0.039 0.000 0.915 126 E CB 0.552 30.267 29.700 0.025 0.000 1.141 126 E HN 0.826 nan 8.360 nan 0.000 0.433 127 N N -0.531 118.206 118.700 0.062 0.000 2.725 127 N HA -0.152 4.588 4.740 0.001 0.000 0.251 127 N C -1.101 174.466 175.510 0.094 0.000 1.031 127 N CA 0.431 53.524 53.050 0.072 0.000 0.720 127 N CB -1.180 37.335 38.487 0.047 0.000 0.930 127 N HN 0.085 nan 8.380 nan 0.000 0.543 128 V N -0.166 119.842 119.914 0.156 0.000 2.313 128 V HA 0.549 4.669 4.120 0.001 0.000 0.278 128 V C 1.377 177.701 176.094 0.382 0.000 1.017 128 V CA 0.148 62.562 62.300 0.191 0.000 0.823 128 V CB 1.127 33.068 31.823 0.196 0.000 1.010 128 V HN 0.580 nan 8.190 nan 0.000 0.443 129 G N 3.879 112.828 108.800 0.249 0.000 2.249 129 G HA2 -0.302 3.658 3.960 0.001 0.000 0.273 129 G HA3 -0.302 3.658 3.960 0.001 0.000 0.273 129 G C 0.307 175.496 174.900 0.481 0.000 1.036 129 G CA 0.703 46.023 45.100 0.367 0.000 0.824 129 G HN 0.735 nan 8.290 nan 0.000 0.504 130 K N 0.060 120.628 120.400 0.280 0.000 2.447 130 K HA 0.396 4.716 4.320 0.001 0.000 0.281 130 K C 1.679 178.388 176.600 0.182 0.000 1.031 130 K CA 0.977 57.377 56.287 0.188 0.000 1.019 130 K CB -0.298 32.270 32.500 0.112 0.000 0.918 130 K HN 1.404 nan 8.250 nan 0.000 0.476 131 G N 2.634 111.521 108.800 0.145 0.000 2.184 131 G HA2 -0.308 3.653 3.960 0.001 0.000 0.264 131 G HA3 -0.308 3.653 3.960 0.001 0.000 0.264 131 G C -0.147 174.867 174.900 0.191 0.000 0.975 131 G CA 0.743 45.918 45.100 0.124 0.000 0.642 131 G HN 0.870 nan 8.290 nan 0.000 0.536 132 H N 0.657 119.850 119.070 0.206 0.000 2.525 132 H HA 0.659 5.215 4.556 0.001 0.000 0.339 132 H C 0.080 175.598 175.328 0.317 0.000 1.109 132 H CA 0.274 56.471 56.048 0.247 0.000 1.352 132 H CB 0.956 30.885 29.762 0.279 0.000 1.461 132 H HN 0.353 nan 8.280 nan 0.000 0.533 133 Q N 5.455 124.971 119.800 -0.474 0.000 2.325 133 Q HA 0.329 4.669 4.340 0.001 0.000 0.270 133 Q C -0.914 174.797 176.000 -0.482 0.000 1.020 133 Q CA -0.823 54.823 55.803 -0.262 0.000 0.785 133 Q CB 0.994 29.664 28.738 -0.113 0.000 1.259 133 Q HN 0.731 nan 8.270 nan 0.000 0.452 134 I N 3.849 124.327 120.570 -0.155 0.000 2.581 134 I HA 0.000 4.171 4.170 0.001 0.000 0.285 134 I C 0.671 176.782 176.117 -0.010 0.000 1.129 134 I CA 0.035 61.323 61.300 -0.021 0.000 1.397 134 I CB 0.509 38.577 38.000 0.113 0.000 1.399 134 I HN 0.664 nan 8.210 nan 0.000 0.537 135 S N 5.476 121.179 115.700 0.005 0.000 2.573 135 S HA 0.399 4.869 4.470 0.001 0.000 0.277 135 S C 0.388 175.004 174.600 0.026 0.000 1.346 135 S CA -1.015 57.194 58.200 0.014 0.000 1.034 135 S CB 1.110 64.327 63.200 0.030 0.000 0.879 135 S HN 0.715 nan 8.310 nan 0.000 0.528 136 A N 1.472 124.304 122.820 0.020 0.000 2.466 136 A HA 0.545 4.865 4.320 0.001 0.000 0.238 136 A C 1.446 179.045 177.584 0.025 0.000 1.074 136 A CA 0.005 52.055 52.037 0.022 0.000 0.774 136 A CB -1.162 17.849 19.000 0.017 0.000 1.015 136 A HN 2.497 nan 8.150 nan 0.000 0.498 137 G N 0.597 109.413 108.800 0.027 0.000 2.131 137 G HA2 0.099 4.059 3.960 0.001 0.000 0.223 137 G HA3 0.099 4.059 3.960 0.001 0.000 0.223 137 G C 0.698 175.617 174.900 0.031 0.000 0.990 137 G CA 0.314 45.431 45.100 0.028 0.000 0.671 137 G HN 1.926 nan 8.290 nan 0.000 0.521 138 G N 0.016 108.837 108.800 0.034 0.000 2.378 138 G HA2 0.509 4.469 3.960 0.001 0.000 0.255 138 G HA3 0.509 4.469 3.960 0.001 0.000 0.255 138 G C 0.160 175.077 174.900 0.030 0.000 1.270 138 G CA 0.757 45.878 45.100 0.035 0.000 0.876 138 G HN 0.474 nan 8.290 nan 0.000 0.521 139 T N 1.787 116.356 114.554 0.026 0.000 2.767 139 T HA 0.369 4.720 4.350 0.001 0.000 0.288 139 T C 0.209 174.907 174.700 -0.003 0.000 0.963 139 T CA -0.243 61.879 62.100 0.036 0.000 1.019 139 T CB 1.509 70.404 68.868 0.046 0.000 0.923 139 T HN 0.258 nan 8.240 nan 0.000 0.468 140 V N 4.714 124.627 119.914 -0.003 0.000 2.394 140 V HA 0.470 4.591 4.120 0.001 0.000 0.282 140 V C -0.036 176.071 176.094 0.022 0.000 1.031 140 V CA -0.566 61.643 62.300 -0.152 0.000 0.881 140 V CB 1.555 33.178 31.823 -0.334 0.000 0.982 140 V HN 0.644 nan 8.190 nan 0.000 0.451 141 V N 5.934 125.801 119.914 -0.079 0.000 2.604 141 V HA 0.548 4.668 4.120 0.001 0.000 0.305 141 V C -0.501 175.563 176.094 -0.049 0.000 1.043 141 V CA -0.616 61.716 62.300 0.054 0.000 0.888 141 V CB 2.164 34.046 31.823 0.097 0.000 0.995 141 V HN 0.584 nan 8.190 nan 0.000 0.429 142 I N 3.335 123.934 120.570 0.049 0.000 2.404 142 I HA 0.623 4.794 4.170 0.001 0.000 0.293 142 I C 1.123 177.145 176.117 -0.158 0.000 0.992 142 I CA 0.196 61.476 61.300 -0.034 0.000 1.149 142 I CB 0.707 38.768 38.000 0.103 0.000 1.315 142 I HN 0.896 nan 8.210 nan 0.000 0.446 143 G N 5.025 113.625 108.800 -0.333 0.000 2.217 143 G HA2 -0.163 3.798 3.960 0.001 0.000 0.246 143 G HA3 -0.163 3.798 3.960 0.001 0.000 0.246 143 G C 0.187 175.002 174.900 -0.141 0.000 0.990 143 G CA -0.293 44.563 45.100 -0.406 0.000 0.627 143 G HN 0.517 nan 8.290 nan 0.000 0.522 144 Q N -0.355 119.324 119.800 -0.201 0.000 2.456 144 Q HA 0.559 4.900 4.340 0.001 0.000 0.284 144 Q C -1.284 174.640 176.000 -0.126 0.000 1.061 144 Q CA -0.787 54.843 55.803 -0.289 0.000 0.799 144 Q CB 1.851 29.925 28.738 -1.108 0.000 1.445 144 Q HN 0.256 nan 8.270 nan 0.000 0.411 145 E N 1.811 122.000 120.200 -0.017 0.000 2.134 145 E HA 0.203 4.553 4.350 0.001 0.000 0.278 145 E C -1.007 175.642 176.600 0.082 0.000 0.959 145 E CA -0.329 56.044 56.400 -0.046 0.000 0.783 145 E CB 0.975 30.517 29.700 -0.262 0.000 1.095 145 E HN 0.424 nan 8.360 nan 0.000 0.399 146 Q N 2.887 122.722 119.800 0.060 0.000 2.286 146 Q HA 0.143 4.484 4.340 0.001 0.000 0.257 146 Q C -0.272 175.683 176.000 -0.075 0.000 0.941 146 Q CA -0.106 55.719 55.803 0.036 0.000 0.912 146 Q CB 0.994 29.744 28.738 0.021 0.000 1.192 146 Q HN 0.353 nan 8.270 nan 0.000 0.410 147 D N 1.254 121.577 120.400 -0.128 0.000 2.433 147 D HA 0.075 4.715 4.640 0.001 0.000 0.211 147 D C -0.343 175.880 176.300 -0.129 0.000 1.114 147 D CA 0.488 54.413 54.000 -0.126 0.000 0.837 147 D CB 0.652 41.374 40.800 -0.131 0.000 0.984 147 D HN 0.493 nan 8.370 nan 0.000 0.505 148 K N -0.585 119.721 120.400 -0.157 0.000 2.575 148 K HA 0.297 4.618 4.320 0.001 0.000 0.279 148 K C -0.933 175.586 176.600 -0.135 0.000 0.969 148 K CA -0.782 55.421 56.287 -0.140 0.000 0.868 148 K CB 1.421 33.822 32.500 -0.165 0.000 1.457 148 K HN -0.360 nan 8.250 nan 0.000 0.426 149 I N 2.301 122.818 120.570 -0.089 0.000 2.752 149 I HA 0.021 4.192 4.170 0.001 0.000 0.286 149 I C 1.361 177.432 176.117 -0.078 0.000 1.180 149 I CA 1.830 63.095 61.300 -0.057 0.000 1.404 149 I CB -0.796 37.187 38.000 -0.028 0.000 1.389 149 I HN 1.060 nan 8.210 nan 0.000 0.549 150 G N 4.482 113.257 108.800 -0.042 0.000 2.168 150 G HA2 -0.150 3.810 3.960 0.001 0.000 0.257 150 G HA3 -0.150 3.810 3.960 0.001 0.000 0.257 150 G C 0.496 175.217 174.900 -0.299 0.000 0.997 150 G CA 0.352 45.442 45.100 -0.017 0.000 0.708 150 G HN 1.219 nan 8.290 nan 0.000 0.520 151 G N -2.936 105.498 108.800 -0.608 0.000 2.664 151 G HA2 0.680 4.641 3.960 0.001 0.000 0.303 151 G HA3 0.680 4.641 3.960 0.001 0.000 0.303 151 G C 0.979 175.228 174.900 -1.085 0.000 1.243 151 G CA 1.165 45.524 45.100 -1.235 0.000 0.826 151 G HN 2.014 nan 8.290 nan 0.000 0.498 152 G N -0.848 107.446 108.800 -0.843 0.000 2.273 152 G HA2 -0.109 3.851 3.960 0.001 0.000 0.280 152 G HA3 -0.109 3.851 3.960 0.001 0.000 0.280 152 G C 0.115 174.745 174.900 -0.450 0.000 1.047 152 G CA 0.478 45.276 45.100 -0.503 0.000 0.869 152 G HN 0.903 nan 8.290 nan 0.000 0.502 153 F N 0.307 119.954 119.950 -0.505 0.000 2.450 153 F HA 0.524 5.051 4.527 0.001 0.000 0.339 153 F C 1.074 176.575 175.800 -0.498 0.000 1.146 153 F CA -0.819 56.823 58.000 -0.598 0.000 1.267 153 F CB 0.632 39.043 39.000 -0.982 0.000 1.178 153 F HN 0.214 nan 8.300 nan 0.000 0.585 154 E N 0.886 121.117 120.200 0.050 0.000 2.246 154 E HA 0.150 4.500 4.350 0.001 0.000 0.266 154 E C 0.403 177.194 176.600 0.318 0.000 0.880 154 E CA -0.386 56.118 56.400 0.174 0.000 0.762 154 E CB 1.684 31.438 29.700 0.089 0.000 1.180 154 E HN 0.728 nan 8.360 nan 0.000 0.416 155 E N 2.444 122.899 120.200 0.426 0.000 2.160 155 E HA -0.274 4.077 4.350 0.001 0.000 0.195 155 E C 1.142 177.839 176.600 0.163 0.000 0.991 155 E CA 1.041 57.616 56.400 0.292 0.000 0.810 155 E CB 0.078 29.874 29.700 0.161 0.000 0.742 155 E HN 0.383 nan 8.360 nan 0.000 0.466 156 Q N 0.383 120.263 119.800 0.133 0.000 2.437 156 Q HA -0.060 4.280 4.340 0.001 0.000 0.210 156 Q C 0.855 176.942 176.000 0.145 0.000 0.972 156 Q CA 1.002 56.859 55.803 0.091 0.000 0.903 156 Q CB 0.258 29.040 28.738 0.073 0.000 0.967 156 Q HN 0.604 nan 8.270 nan 0.000 0.486 157 E N 0.115 120.440 120.200 0.209 0.000 2.526 157 E HA 0.054 4.405 4.350 0.001 0.000 0.208 157 E C 0.143 176.966 176.600 0.372 0.000 0.997 157 E CA -0.148 56.462 56.400 0.350 0.000 0.961 157 E CB 0.744 30.605 29.700 0.269 0.000 1.030 157 E HN 0.127 nan 8.360 nan 0.000 0.483 158 S N 0.168 116.026 115.700 0.264 0.000 2.614 158 S HA 0.258 4.728 4.470 0.001 0.000 0.265 158 S C -0.607 174.193 174.600 0.333 0.000 1.303 158 S CA -0.742 57.609 58.200 0.251 0.000 1.000 158 S CB 0.919 64.252 63.200 0.222 0.000 0.935 158 S HN 0.311 nan 8.310 nan 0.000 0.551 159 W N 1.202 122.546 121.300 0.073 0.000 2.538 159 W HA 0.614 5.275 4.660 0.001 0.000 0.322 159 W C -1.044 175.460 176.519 -0.025 0.000 1.028 159 W CA -0.313 57.056 57.345 0.040 0.000 1.228 159 W CB 1.753 31.134 29.460 -0.131 0.000 1.356 159 W HN 0.727 nan 8.180 nan 0.000 0.452 160 S N 3.526 118.861 115.700 -0.608 0.000 2.509 160 S HA 0.935 5.406 4.470 0.001 0.000 0.297 160 S C 0.065 173.767 174.600 -1.497 0.000 1.118 160 S CA 0.107 57.965 58.200 -0.569 0.000 1.074 160 S CB 1.585 64.770 63.200 -0.024 0.000 1.038 160 S HN 0.970 nan 8.310 nan 0.000 0.498 161 G N 1.867 109.856 108.800 -1.352 0.000 2.339 161 G HA2 0.217 4.178 3.960 0.001 0.000 0.275 161 G HA3 0.217 4.178 3.960 0.001 0.000 0.275 161 G C -2.219 172.160 174.900 -0.867 0.000 1.323 161 G CA -0.878 42.969 45.100 -2.088 0.000 0.927 161 G HN 0.572 nan 8.290 nan 0.000 0.486 162 E N -0.600 119.279 120.200 -0.535 0.000 2.195 162 E HA 0.683 5.034 4.350 0.001 0.000 0.271 162 E C -0.942 175.816 176.600 0.263 0.000 0.923 162 E CA -0.722 55.647 56.400 -0.051 0.000 0.790 162 E CB 2.915 32.506 29.700 -0.182 0.000 1.155 162 E HN 0.551 nan 8.360 nan 0.000 0.402 163 L N 1.525 123.001 121.223 0.422 0.000 2.422 163 L HA 0.632 4.972 4.340 0.001 0.000 0.264 163 L C -1.182 175.788 176.870 0.166 0.000 0.984 163 L CA -0.223 54.813 54.840 0.327 0.000 0.819 163 L CB 1.881 44.092 42.059 0.252 0.000 1.330 163 L HN 0.786 nan 8.230 nan 0.000 0.410 164 S N 1.391 117.038 115.700 -0.089 0.000 2.615 164 S HA 0.420 4.891 4.470 0.001 0.000 0.269 164 S C -0.704 173.465 174.600 -0.719 0.000 1.161 164 S CA -0.356 57.578 58.200 -0.443 0.000 0.817 164 S CB 1.612 64.765 63.200 -0.078 0.000 1.131 164 S HN 0.859 nan 8.310 nan 0.000 0.467 165 D N -0.159 119.627 120.400 -1.022 0.000 2.689 165 D HA -0.148 4.493 4.640 0.001 0.000 0.237 165 D C -0.480 175.556 176.300 -0.441 0.000 1.148 165 D CA 0.692 54.386 54.000 -0.509 0.000 0.656 165 D CB -1.100 39.602 40.800 -0.163 0.000 1.050 165 D HN 0.759 nan 8.370 nan 0.000 0.426 166 L N 1.378 122.182 121.223 -0.698 0.000 2.361 166 L HA 0.269 4.610 4.340 0.001 0.000 0.278 166 L C -0.310 176.520 176.870 -0.067 0.000 1.113 166 L CA 0.505 55.168 54.840 -0.296 0.000 0.849 166 L CB 0.887 42.807 42.059 -0.232 0.000 1.155 166 L HN -0.007 nan 8.230 nan 0.000 0.452 167 Q N 5.163 124.878 119.800 -0.141 0.000 2.304 167 Q HA 0.565 4.906 4.340 0.001 0.000 0.270 167 Q C -1.369 174.353 176.000 -0.464 0.000 1.035 167 Q CA -0.563 55.025 55.803 -0.359 0.000 0.781 167 Q CB 2.461 30.934 28.738 -0.442 0.000 1.261 167 Q HN 0.491 nan 8.270 nan 0.000 0.444 168 V N 2.327 121.903 119.914 -0.563 0.000 2.588 168 V HA 0.551 4.672 4.120 0.001 0.000 0.304 168 V C -0.770 175.092 176.094 -0.387 0.000 1.042 168 V CA -0.747 61.344 62.300 -0.349 0.000 0.877 168 V CB 2.007 33.684 31.823 -0.245 0.000 0.996 168 V HN 0.616 nan 8.190 nan 0.000 0.425 169 W N 2.150 123.400 121.300 -0.084 0.000 2.781 169 W HA 0.395 5.055 4.660 0.001 0.000 0.345 169 W C -0.211 176.264 176.519 -0.072 0.000 1.085 169 W CA -0.690 56.618 57.345 -0.061 0.000 1.198 169 W CB 2.226 31.656 29.460 -0.050 0.000 1.423 169 W HN 0.753 nan 8.180 nan 0.000 0.532 170 D N -0.060 120.443 120.400 0.171 0.000 2.690 170 D HA 0.109 4.749 4.640 0.001 0.000 0.236 170 D C -0.077 176.260 176.300 0.063 0.000 1.218 170 D CA 0.260 54.307 54.000 0.079 0.000 0.829 170 D CB 0.159 40.985 40.800 0.044 0.000 1.009 170 D HN 0.294 nan 8.370 nan 0.000 0.482 171 E N -0.599 119.650 120.200 0.081 0.000 2.416 171 E HA 0.640 4.990 4.350 0.001 0.000 0.273 171 E C -1.153 175.430 176.600 -0.027 0.000 0.935 171 E CA -1.444 54.957 56.400 0.001 0.000 0.784 171 E CB 2.102 31.789 29.700 -0.021 0.000 1.301 171 E HN 0.091 nan 8.360 nan 0.000 0.454 172 A N 2.287 125.063 122.820 -0.073 0.000 2.582 172 A HA 0.332 4.652 4.320 0.001 0.000 0.336 172 A C -0.465 177.054 177.584 -0.109 0.000 1.445 172 A CA -0.476 51.519 52.037 -0.070 0.000 0.997 172 A CB -0.440 18.507 19.000 -0.088 0.000 1.148 172 A HN 0.324 nan 8.150 nan 0.000 0.514 173 L N 2.182 123.301 121.223 -0.173 0.000 2.529 173 L HA 0.114 4.455 4.340 0.001 0.000 0.287 173 L C 1.656 178.410 176.870 -0.195 0.000 1.241 173 L CA 1.049 55.727 54.840 -0.270 0.000 0.857 173 L CB 0.150 41.942 42.059 -0.444 0.000 1.113 173 L HN 0.804 nan 8.230 nan 0.000 0.504 174 T N -1.315 113.132 114.554 -0.178 0.000 2.788 174 T HA 0.133 4.484 4.350 0.001 0.000 0.287 174 T C 1.285 175.905 174.700 -0.134 0.000 1.007 174 T CA -0.153 61.891 62.100 -0.094 0.000 1.005 174 T CB 0.600 69.443 68.868 -0.042 0.000 1.012 174 T HN 0.622 nan 8.240 nan 0.000 0.530 175 T N 0.180 114.738 114.554 0.006 0.000 2.720 175 T HA -0.165 4.186 4.350 0.001 0.000 0.268 175 T C 1.642 176.325 174.700 -0.030 0.000 1.037 175 T CA 2.162 64.305 62.100 0.073 0.000 1.144 175 T CB -0.752 68.250 68.868 0.224 0.000 0.864 175 T HN 0.924 nan 8.240 nan 0.000 0.444 176 H N 1.125 120.151 119.070 -0.073 0.000 2.353 176 H HA 0.005 4.561 4.556 0.001 0.000 0.300 176 H C 2.332 177.575 175.328 -0.142 0.000 1.090 176 H CA 1.723 57.720 56.048 -0.084 0.000 1.327 176 H CB -0.183 29.539 29.762 -0.067 0.000 1.383 176 H HN 0.388 nan 8.280 nan 0.000 0.508 177 Q N -0.354 119.249 119.800 -0.329 0.000 2.124 177 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 177 Q C 2.516 178.246 176.000 -0.451 0.000 0.977 177 Q CA 1.600 57.150 55.803 -0.422 0.000 0.850 177 Q CB 0.044 28.574 28.738 -0.347 0.000 0.901 177 Q HN 0.359 nan 8.270 nan 0.000 0.429 178 V N 1.237 120.870 119.914 -0.469 0.000 2.407 178 V HA -0.268 3.852 4.120 0.001 0.000 0.248 178 V C 2.443 178.322 176.094 -0.359 0.000 1.055 178 V CA 1.994 64.001 62.300 -0.489 0.000 1.049 178 V CB -0.772 30.521 31.823 -0.883 0.000 0.662 178 V HN 0.477 nan 8.190 nan 0.000 0.455 179 S N 0.815 116.326 115.700 -0.314 0.000 2.402 179 S HA -0.200 4.271 4.470 0.001 0.000 0.229 179 S C 2.020 176.465 174.600 -0.259 0.000 1.021 179 S CA 1.633 59.698 58.200 -0.225 0.000 0.974 179 S CB -0.842 62.274 63.200 -0.139 0.000 0.800 179 S HN 0.755 nan 8.310 nan 0.000 0.484 180 T N -0.420 113.929 114.554 -0.342 0.000 3.023 180 T HA 0.127 4.477 4.350 0.001 0.000 0.266 180 T C 1.698 176.274 174.700 -0.207 0.000 1.093 180 T CA 0.808 62.745 62.100 -0.270 0.000 1.129 180 T CB -0.626 68.057 68.868 -0.308 0.000 0.899 180 T HN 0.247 nan 8.240 nan 0.000 0.491 181 V N 1.791 121.563 119.914 -0.237 0.000 2.407 181 V HA 0.099 4.220 4.120 0.001 0.000 0.245 181 V C 3.239 179.147 176.094 -0.309 0.000 1.041 181 V CA 1.367 63.569 62.300 -0.163 0.000 1.040 181 V CB -1.272 30.498 31.823 -0.089 0.000 0.671 181 V HN 0.637 nan 8.190 nan 0.000 0.455 182 A N -0.523 121.982 122.820 -0.526 0.000 1.930 182 A HA -0.123 4.197 4.320 0.001 0.000 0.217 182 A C 1.720 179.104 177.584 -0.334 0.000 1.175 182 A CA 1.251 52.826 52.037 -0.771 0.000 0.627 182 A CB -0.549 18.099 19.000 -0.588 0.000 0.815 182 A HN 0.452 nan 8.150 nan 0.000 0.443 183 S N -0.838 114.735 115.700 -0.210 0.000 2.673 183 S HA -0.042 4.429 4.470 0.001 0.000 0.308 183 S C 1.196 175.739 174.600 -0.096 0.000 1.246 183 S CA 0.077 58.205 58.200 -0.121 0.000 1.077 183 S CB -0.193 62.949 63.200 -0.096 0.000 0.814 183 S HN 0.447 nan 8.310 nan 0.000 0.503 184 c N 4.566 123.122 118.600 -0.073 0.000 2.425 184 c HA -0.019 4.551 4.570 0.001 0.000 0.277 184 c C 2.082 176.144 174.090 -0.047 0.000 1.280 184 c CA 0.466 56.758 56.329 -0.062 0.000 1.744 184 c CB -1.130 41.346 42.510 -0.057 0.000 1.989 184 c HN 0.855 nan 8.230 nan 0.000 0.491 185 N N 0.263 118.941 118.700 -0.038 0.000 2.251 185 N HA 0.123 4.863 4.740 0.001 0.000 0.217 185 N C 0.732 176.227 175.510 -0.025 0.000 1.124 185 N CA 0.211 53.246 53.050 -0.026 0.000 0.843 185 N CB 0.231 38.707 38.487 -0.019 0.000 1.024 185 N HN 0.561 nan 8.380 nan 0.000 0.501 186 G N 1.100 109.879 108.800 -0.035 0.000 2.504 186 G HA2 0.215 4.175 3.960 0.001 0.000 0.257 186 G HA3 0.215 4.175 3.960 0.001 0.000 0.257 186 G C 1.262 176.150 174.900 -0.020 0.000 1.451 186 G CA -0.479 44.600 45.100 -0.035 0.000 1.059 186 G HN 0.202 nan 8.290 nan 0.000 0.550 187 I N -3.294 117.266 120.570 -0.017 0.000 3.111 187 I HA 0.177 4.347 4.170 0.001 0.000 0.272 187 I C 0.384 176.511 176.117 0.017 0.000 1.268 187 I CA 0.059 61.361 61.300 0.002 0.000 1.467 187 I CB -0.156 37.847 38.000 0.006 0.000 1.087 187 I HN 0.095 nan 8.210 nan 0.000 0.467 188 R N 0.416 120.923 120.500 0.012 0.000 3.059 188 R HA -0.109 4.231 4.340 0.001 0.000 0.251 188 R C -2.230 174.118 176.300 0.079 0.000 0.886 188 R CA 0.122 56.243 56.100 0.035 0.000 0.634 188 R CB -2.234 28.082 30.300 0.026 0.000 1.282 188 R HN 0.389 nan 8.270 nan 0.000 0.487 189 P HA 0.084 nan 4.420 nan 0.000 0.269 189 P C -0.092 177.331 177.300 0.205 0.000 1.217 189 P CA 0.123 63.354 63.100 0.218 0.000 0.783 189 P CB 0.608 32.515 31.700 0.345 0.000 0.898 190 R N 0.862 121.452 120.500 0.150 0.000 2.437 190 R HA 0.549 4.890 4.340 0.001 0.000 0.310 190 R C 0.439 176.551 176.300 -0.314 0.000 0.955 190 R CA -0.803 55.267 56.100 -0.049 0.000 0.851 190 R CB 1.635 31.932 30.300 -0.005 0.000 1.161 190 R HN 0.552 nan 8.270 nan 0.000 0.446 191 G N 1.303 109.582 108.800 -0.868 0.000 2.554 191 G HA2 -0.103 3.857 3.960 0.001 0.000 0.238 191 G HA3 -0.103 3.857 3.960 0.001 0.000 0.238 191 G C 0.796 175.305 174.900 -0.653 0.000 1.259 191 G CA -0.505 43.671 45.100 -1.539 0.000 0.843 191 G HN 0.840 nan 8.290 nan 0.000 0.582 192 N N 0.763 119.175 118.700 -0.481 0.000 2.424 192 N HA -0.090 4.650 4.740 0.001 0.000 0.178 192 N C 1.546 176.990 175.510 -0.111 0.000 1.060 192 N CA 0.812 53.783 53.050 -0.132 0.000 0.901 192 N CB 0.154 38.666 38.487 0.042 0.000 0.979 192 N HN 0.264 nan 8.380 nan 0.000 0.451 193 V N 0.699 120.515 119.914 -0.163 0.000 2.436 193 V HA 0.275 4.395 4.120 0.001 0.000 0.240 193 V C 1.072 177.089 176.094 -0.128 0.000 1.040 193 V CA 0.723 62.959 62.300 -0.108 0.000 1.052 193 V CB 0.178 31.945 31.823 -0.094 0.000 0.707 193 V HN 0.130 nan 8.190 nan 0.000 0.469 194 I N -0.044 120.407 120.570 -0.199 0.000 2.499 194 I HA 0.372 4.542 4.170 0.001 0.000 0.288 194 I C -0.750 175.281 176.117 -0.144 0.000 1.048 194 I CA -0.045 61.159 61.300 -0.160 0.000 1.062 194 I CB 2.087 39.923 38.000 -0.274 0.000 1.238 194 I HN 0.070 nan 8.210 nan 0.000 0.426 195 S N 6.779 122.471 115.700 -0.012 0.000 2.498 195 S HA 0.271 4.742 4.470 0.001 0.000 0.317 195 S C -0.624 174.110 174.600 0.224 0.000 1.090 195 S CA -0.562 57.653 58.200 0.024 0.000 1.089 195 S CB 0.889 64.085 63.200 -0.006 0.000 0.997 195 S HN 0.622 nan 8.310 nan 0.000 0.470 196 W N 7.523 128.847 121.300 0.041 0.000 2.476 196 W HA -0.047 4.613 4.660 0.001 0.000 0.338 196 W C 0.166 176.781 176.519 0.160 0.000 1.328 196 W CA 0.200 57.626 57.345 0.136 0.000 1.300 196 W CB 0.085 29.598 29.460 0.087 0.000 1.252 196 W HN 0.815 nan 8.180 nan 0.000 0.568 197 M N 2.831 122.265 119.600 -0.277 0.000 2.907 197 M HA -0.301 4.180 4.480 0.001 0.000 0.186 197 M C 0.393 176.626 176.300 -0.112 0.000 0.631 197 M CA 1.625 56.733 55.300 -0.320 0.000 0.700 197 M CB -2.161 30.182 32.600 -0.429 0.000 2.523 197 M HN 0.632 nan 8.290 nan 0.000 0.323 198 E N -0.520 119.687 120.200 0.012 0.000 2.511 198 E HA 0.119 4.470 4.350 0.001 0.000 0.209 198 E C -0.147 176.486 176.600 0.055 0.000 0.986 198 E CA -0.045 56.364 56.400 0.016 0.000 0.974 198 E CB 0.796 30.513 29.700 0.029 0.000 1.030 198 E HN 0.417 nan 8.360 nan 0.000 0.490 199 D N 0.937 121.429 120.400 0.153 0.000 2.481 199 D HA 0.184 4.824 4.640 0.001 0.000 0.246 199 D C -0.759 175.688 176.300 0.245 0.000 1.109 199 D CA -0.130 54.013 54.000 0.238 0.000 0.845 199 D CB 2.017 43.030 40.800 0.355 0.000 1.160 199 D HN -0.143 nan 8.370 nan 0.000 0.534 200 S N 1.739 117.471 115.700 0.053 0.000 2.558 200 S HA 0.217 4.687 4.470 0.001 0.000 0.291 200 S C -0.085 174.432 174.600 -0.140 0.000 1.306 200 S CA 0.115 58.226 58.200 -0.149 0.000 1.056 200 S CB -0.043 63.085 63.200 -0.121 0.000 0.836 200 S HN 0.390 nan 8.310 nan 0.000 0.504 201 F N -0.215 119.532 119.950 -0.339 0.000 2.619 201 F HA 0.692 5.219 4.527 0.001 0.000 0.308 201 F C -0.730 174.902 175.800 -0.280 0.000 1.097 201 F CA -1.499 56.214 58.000 -0.479 0.000 0.953 201 F CB 0.586 38.957 39.000 -1.048 0.000 1.287 201 F HN 0.307 nan 8.300 nan 0.000 0.446 202 V N 2.634 122.565 119.914 0.029 0.000 2.546 202 V HA 0.800 4.920 4.120 0.001 0.000 0.284 202 V C -0.167 175.960 176.094 0.056 0.000 1.050 202 V CA -0.103 62.197 62.300 0.001 0.000 0.981 202 V CB 0.790 32.625 31.823 0.020 0.000 0.990 202 V HN 1.266 nan 8.190 nan 0.000 0.474 203 A N 5.459 128.283 122.820 0.007 0.000 2.304 203 A HA 0.767 5.087 4.320 0.001 0.000 0.323 203 A C -0.623 176.906 177.584 -0.091 0.000 1.195 203 A CA -0.491 51.542 52.037 -0.007 0.000 0.826 203 A CB 1.082 20.102 19.000 0.034 0.000 1.184 203 A HN 0.868 nan 8.150 nan 0.000 0.496 204 D N 0.775 121.066 120.400 -0.182 0.000 2.583 204 D HA 0.392 5.032 4.640 0.001 0.000 0.248 204 D C -1.105 175.188 176.300 -0.012 0.000 1.209 204 D CA 0.172 54.106 54.000 -0.110 0.000 0.848 204 D CB 1.547 42.268 40.800 -0.132 0.000 1.431 204 D HN 0.511 nan 8.370 nan 0.000 0.436 205 D N 0.895 121.341 120.400 0.077 0.000 2.699 205 D HA -0.098 4.542 4.640 0.001 0.000 0.239 205 D C 0.741 177.086 176.300 0.075 0.000 1.136 205 D CA 1.659 55.730 54.000 0.118 0.000 0.668 205 D CB -1.323 39.614 40.800 0.228 0.000 1.060 205 D HN 0.836 nan 8.370 nan 0.000 0.429 206 G N -1.491 107.331 108.800 0.036 0.000 2.198 206 G HA2 -0.193 3.767 3.960 0.001 0.000 0.257 206 G HA3 -0.193 3.767 3.960 0.001 0.000 0.257 206 G C 0.546 175.443 174.900 -0.005 0.000 1.042 206 G CA 0.524 45.636 45.100 0.019 0.000 0.791 206 G HN 1.237 nan 8.290 nan 0.000 0.502 207 V N -1.686 118.201 119.914 -0.046 0.000 2.924 207 V HA 0.690 4.810 4.120 0.001 0.000 0.305 207 V C 0.979 177.017 176.094 -0.093 0.000 1.073 207 V CA -0.822 61.391 62.300 -0.144 0.000 1.098 207 V CB 1.335 32.993 31.823 -0.274 0.000 1.000 207 V HN 0.346 nan 8.190 nan 0.000 0.484 208 I N 3.173 123.684 120.570 -0.099 0.000 2.378 208 I HA 0.399 4.569 4.170 0.001 0.000 0.291 208 I C -0.408 175.706 176.117 -0.005 0.000 0.992 208 I CA -0.782 60.503 61.300 -0.026 0.000 1.154 208 I CB 1.823 39.832 38.000 0.014 0.000 1.315 208 I HN 0.431 nan 8.210 nan 0.000 0.448 209 V N 5.916 125.843 119.914 0.021 0.000 2.406 209 V HA 0.727 4.847 4.120 0.001 0.000 0.272 209 V C 0.645 176.784 176.094 0.075 0.000 1.043 209 V CA 0.011 62.343 62.300 0.055 0.000 0.915 209 V CB 0.741 32.585 31.823 0.035 0.000 0.988 209 V HN 1.018 nan 8.190 nan 0.000 0.466 210 G N 4.739 113.607 108.800 0.114 0.000 2.846 210 G HA2 0.669 4.629 3.960 0.001 0.000 0.299 210 G HA3 0.669 4.629 3.960 0.001 0.000 0.299 210 G C -1.566 173.416 174.900 0.137 0.000 1.242 210 G CA -0.598 44.577 45.100 0.125 0.000 0.800 210 G HN 0.343 nan 8.290 nan 0.000 0.538 211 I N 0.977 121.628 120.570 0.135 0.000 2.474 211 I HA 0.472 4.643 4.170 0.001 0.000 0.294 211 I C 0.174 176.299 176.117 0.013 0.000 1.005 211 I CA -0.781 60.542 61.300 0.039 0.000 1.113 211 I CB 1.487 39.450 38.000 -0.061 0.000 1.289 211 I HN 0.413 nan 8.210 nan 0.000 0.436 212 S N 4.742 120.404 115.700 -0.063 0.000 2.513 212 S HA 0.323 4.794 4.470 0.001 0.000 0.276 212 S C 0.067 174.445 174.600 -0.370 0.000 1.254 212 S CA -0.102 58.044 58.200 -0.089 0.000 1.053 212 S CB 0.073 63.078 63.200 -0.325 0.000 0.958 212 S HN 0.567 nan 8.310 nan 0.000 0.491 213 H N 4.132 123.200 119.070 -0.004 0.000 2.469 213 H HA 0.299 4.856 4.556 0.001 0.000 0.286 213 H C 1.140 176.376 175.328 -0.153 0.000 1.106 213 H CA -0.097 55.934 56.048 -0.029 0.000 1.055 213 H CB 0.167 29.981 29.762 0.087 0.000 1.618 213 H HN 0.680 nan 8.280 nan 0.000 0.559 214 M N -0.771 118.526 119.600 -0.504 0.000 2.132 214 M HA -0.159 4.322 4.480 0.001 0.000 0.263 214 M C 0.914 177.067 176.300 -0.244 0.000 1.065 214 M CA 1.829 56.780 55.300 -0.581 0.000 1.122 214 M CB 0.087 32.010 32.600 -1.127 0.000 1.365 214 M HN 0.453 nan 8.290 nan 0.000 0.411 215 c N -0.571 117.889 118.600 -0.233 0.000 2.469 215 c HA 0.255 4.825 4.570 0.001 0.000 0.309 215 c C 1.094 175.146 174.090 -0.063 0.000 1.385 215 c CA -0.268 55.986 56.329 -0.125 0.000 1.890 215 c CB 0.152 42.585 42.510 -0.128 0.000 2.245 215 c HN 0.420 nan 8.230 nan 0.000 0.530 216 S N 0.890 116.553 115.700 -0.063 0.000 2.449 216 S HA 0.643 5.113 4.470 0.001 0.000 0.310 216 S C -0.431 174.217 174.600 0.081 0.000 1.096 216 S CA -0.334 57.862 58.200 -0.006 0.000 1.095 216 S CB 0.988 64.174 63.200 -0.023 0.000 1.007 216 S HN 0.257 nan 8.310 nan 0.000 0.474 217 L N 0.000 121.297 121.223 0.123 0.000 2.949 217 L HA 0.000 4.340 4.340 0.001 0.000 0.249 217 L CA 0.000 54.966 54.840 0.210 0.000 0.813 217 L CB 0.000 42.116 42.059 0.095 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502