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 3esa_1_B DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGSA 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.297 176.300 -0.004 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 17 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 18 T N -0.940 113.617 114.554 0.004 0.000 3.186 18 T HA 0.367 4.718 4.350 0.000 0.000 0.292 18 T C -0.456 174.259 174.700 0.025 0.000 0.915 18 T CA 0.131 62.239 62.100 0.013 0.000 0.902 18 T CB 0.706 69.582 68.868 0.014 0.000 1.192 18 T HN 0.165 nan 8.240 nan 0.000 0.563 19 T N 2.869 117.433 114.554 0.017 0.000 2.890 19 T HA 0.677 5.028 4.350 0.000 0.000 0.295 19 T C -1.070 173.638 174.700 0.013 0.000 0.993 19 T CA -0.769 61.341 62.100 0.017 0.000 0.979 19 T CB 1.671 70.543 68.868 0.006 0.000 0.967 19 T HN 0.031 nan 8.240 nan 0.000 0.441 20 R N 2.139 122.650 120.500 0.019 0.000 2.575 20 R HA 0.415 4.755 4.340 0.000 0.000 0.293 20 R C -1.033 175.260 176.300 -0.012 0.000 0.983 20 R CA -0.624 55.483 56.100 0.012 0.000 0.887 20 R CB 1.897 32.224 30.300 0.045 0.000 1.184 20 R HN 0.591 nan 8.270 nan 0.000 0.445 21 D N 1.244 121.615 120.400 -0.049 0.000 2.819 21 D HA 0.077 4.717 4.640 0.000 0.000 0.326 21 D C -0.204 175.991 176.300 -0.175 0.000 1.408 21 D CA -0.130 53.817 54.000 -0.089 0.000 0.811 21 D CB 0.796 41.548 40.800 -0.081 0.000 1.148 21 D HN 0.338 nan 8.370 nan 0.000 0.457 22 D N 0.619 120.902 120.400 -0.195 0.000 2.221 22 D HA -0.134 4.506 4.640 0.000 0.000 0.204 22 D C 2.034 177.856 176.300 -0.796 0.000 0.982 22 D CA 0.480 54.215 54.000 -0.442 0.000 0.857 22 D CB 0.414 41.042 40.800 -0.287 0.000 0.934 22 D HN 0.267 nan 8.370 nan 0.000 0.475 23 L N 0.303 121.290 121.223 -0.394 0.000 2.084 23 L HA 0.065 4.405 4.340 0.000 0.000 0.202 23 L C 2.025 178.727 176.870 -0.280 0.000 1.074 23 L CA 1.146 55.811 54.840 -0.291 0.000 0.757 23 L CB -0.487 41.572 42.059 0.000 0.000 0.918 23 L HN -0.077 nan 8.230 nan 0.000 0.444 24 I N 0.666 121.121 120.570 -0.192 0.000 2.264 24 I HA -0.290 3.880 4.170 0.000 0.000 0.248 24 I C 1.292 177.303 176.117 -0.175 0.000 1.111 24 I CA 1.271 62.487 61.300 -0.140 0.000 1.382 24 I CB -0.519 37.422 38.000 -0.099 0.000 1.060 24 I HN 0.421 nan 8.210 nan 0.000 0.418 25 N N 1.107 119.658 118.700 -0.248 0.000 2.398 25 N HA 0.033 4.773 4.740 0.000 0.000 0.188 25 N C 0.862 176.165 175.510 -0.345 0.000 1.122 25 N CA 0.252 53.157 53.050 -0.242 0.000 0.866 25 N CB -0.200 38.157 38.487 -0.217 0.000 0.970 25 N HN 0.222 nan 8.380 nan 0.000 0.462 26 G N 1.052 109.525 108.800 -0.546 0.000 2.254 26 G HA2 -0.116 3.844 3.960 0.000 0.000 0.253 26 G HA3 -0.116 3.844 3.960 0.000 0.000 0.253 26 G C 0.053 174.838 174.900 -0.193 0.000 1.246 26 G CA -0.267 44.330 45.100 -0.839 0.000 0.946 26 G HN 0.301 nan 8.290 nan 0.000 0.474 27 N N 1.318 120.023 118.700 0.009 0.000 2.402 27 N HA 0.088 4.828 4.740 0.000 0.000 0.252 27 N C 1.702 177.399 175.510 0.312 0.000 1.118 27 N CA 0.027 53.171 53.050 0.157 0.000 0.945 27 N CB 0.391 38.964 38.487 0.143 0.000 1.147 27 N HN 0.439 nan 8.380 nan 0.000 0.495 28 S N 2.238 118.071 115.700 0.221 0.000 2.595 28 S HA -0.073 4.398 4.470 0.000 0.000 0.235 28 S C 1.366 176.038 174.600 0.120 0.000 0.974 28 S CA 0.415 58.732 58.200 0.195 0.000 0.942 28 S CB 0.154 63.433 63.200 0.132 0.000 0.766 28 S HN 0.601 nan 8.310 nan 0.000 0.536 29 A N 0.175 123.062 122.820 0.112 0.000 2.308 29 A HA 0.552 4.872 4.320 0.000 0.000 0.217 29 A C 1.301 178.929 177.584 0.072 0.000 1.216 29 A CA 0.063 52.144 52.037 0.072 0.000 0.864 29 A CB 0.166 19.201 19.000 0.058 0.000 0.902 29 A HN 0.409 nan 8.150 nan 0.000 0.499 30 S N -0.308 115.463 115.700 0.119 0.000 2.569 30 S HA 0.260 4.730 4.470 0.000 0.000 0.215 30 S C -0.487 174.178 174.600 0.109 0.000 1.096 30 S CA -0.509 57.755 58.200 0.108 0.000 1.183 30 S CB -0.718 62.562 63.200 0.135 0.000 1.324 30 S HN 0.397 nan 8.310 nan 0.000 0.421 31 c N 3.001 121.569 118.600 -0.053 0.000 2.662 31 c HA 0.622 5.192 4.570 0.000 0.000 0.420 31 c C 1.464 175.180 174.090 -0.622 0.000 1.314 31 c CA -0.407 55.656 56.329 -0.443 0.000 1.963 31 c CB -0.628 41.690 42.510 -0.321 0.000 2.686 31 c HN 0.799 nan 8.230 nan 0.000 0.609 32 A N 3.034 125.093 122.820 -1.269 0.000 2.386 32 A HA 0.217 4.537 4.320 0.000 0.000 0.248 32 A C 1.079 178.326 177.584 -0.562 0.000 1.082 32 A CA -0.100 51.420 52.037 -0.861 0.000 0.789 32 A CB 0.254 18.588 19.000 -1.110 0.000 1.025 32 A HN 0.915 nan 8.150 nan 0.000 0.490 33 D N -0.130 120.051 120.400 -0.365 0.000 2.219 33 D HA 0.018 4.658 4.640 0.000 0.000 0.205 33 D C 0.285 176.405 176.300 -0.300 0.000 0.970 33 D CA 1.377 55.208 54.000 -0.281 0.000 0.851 33 D CB -0.058 40.612 40.800 -0.217 0.000 0.943 33 D HN 0.219 nan 8.370 nan 0.000 0.488 34 V N 1.047 120.744 119.914 -0.361 0.000 2.656 34 V HA 0.423 4.543 4.120 0.000 0.000 0.307 34 V C -0.138 175.855 176.094 -0.168 0.000 1.051 34 V CA -0.792 61.318 62.300 -0.317 0.000 0.893 34 V CB 2.656 34.121 31.823 -0.596 0.000 0.999 34 V HN -0.156 nan 8.190 nan 0.000 0.426 35 I N 4.394 124.955 120.570 -0.016 0.000 2.436 35 I HA 0.447 4.617 4.170 0.000 0.000 0.289 35 I C -1.302 174.969 176.117 0.256 0.000 1.010 35 I CA -0.402 60.989 61.300 0.152 0.000 1.098 35 I CB 1.994 40.099 38.000 0.174 0.000 1.266 35 I HN 0.552 nan 8.210 nan 0.000 0.434 36 F N 8.177 128.204 119.950 0.128 0.000 2.388 36 F HA 0.625 5.152 4.527 0.000 0.000 0.358 36 F C -0.719 175.152 175.800 0.120 0.000 1.122 36 F CA -0.892 57.191 58.000 0.138 0.000 1.056 36 F CB 0.771 39.864 39.000 0.155 0.000 1.155 36 F HN 0.187 nan 8.300 nan 0.000 0.461 37 I N 7.682 128.005 120.570 -0.413 0.000 2.362 37 I HA 0.261 4.431 4.170 0.000 0.000 0.289 37 I C -1.440 174.298 176.117 -0.632 0.000 0.994 37 I CA -0.908 60.096 61.300 -0.493 0.000 1.158 37 I CB 1.393 39.070 38.000 -0.539 0.000 1.315 37 I HN 0.552 nan 8.210 nan 0.000 0.451 38 Y N 6.008 125.926 120.300 -0.636 0.000 2.425 38 Y HA 0.773 5.323 4.550 0.000 0.000 0.344 38 Y C -0.652 175.145 175.900 -0.172 0.000 0.969 38 Y CA -0.777 57.056 58.100 -0.446 0.000 1.052 38 Y CB 1.770 39.978 38.460 -0.420 0.000 1.215 38 Y HN 0.587 nan 8.280 nan 0.000 0.451 39 A N 7.176 129.517 122.820 -0.798 0.000 2.318 39 A HA 0.645 4.965 4.320 0.000 0.000 0.324 39 A C -0.700 176.626 177.584 -0.430 0.000 1.170 39 A CA -1.002 50.769 52.037 -0.443 0.000 0.810 39 A CB 0.653 19.385 19.000 -0.447 0.000 1.198 39 A HN 0.897 nan 8.150 nan 0.000 0.484 40 R N 1.929 122.525 120.500 0.161 0.000 2.583 40 R HA 0.595 4.935 4.340 0.000 0.000 0.268 40 R C 0.420 176.892 176.300 0.286 0.000 1.101 40 R CA 0.100 56.392 56.100 0.321 0.000 1.180 40 R CB 0.422 30.913 30.300 0.317 0.000 1.128 40 R HN 0.653 nan 8.270 nan 0.000 0.568 41 G N 0.315 109.291 108.800 0.292 0.000 2.616 41 G HA2 0.169 4.129 3.960 0.000 0.000 0.268 41 G HA3 0.169 4.129 3.960 0.000 0.000 0.268 41 G C -0.718 174.225 174.900 0.072 0.000 1.213 41 G CA -0.918 44.238 45.100 0.094 0.000 0.926 41 G HN 0.580 nan 8.290 nan 0.000 0.523 42 S N -0.362 115.347 115.700 0.016 0.000 2.549 42 S HA 0.310 4.780 4.470 0.000 0.000 0.286 42 S C 1.434 176.040 174.600 0.010 0.000 1.314 42 S CA 0.908 59.106 58.200 -0.003 0.000 1.062 42 S CB 0.771 63.973 63.200 0.004 0.000 0.865 42 S HN 1.818 nan 8.310 nan 0.000 0.498 43 T N -0.951 113.587 114.554 -0.026 0.000 6.412 43 T HA -0.238 4.112 4.350 0.000 0.000 0.279 43 T C -0.115 174.587 174.700 0.003 0.000 2.177 43 T CA 1.332 63.425 62.100 -0.011 0.000 3.599 43 T CB -2.066 66.811 68.868 0.014 0.000 1.259 43 T HN 0.708 nan 8.240 nan 0.000 1.146 44 E N 2.386 122.598 120.200 0.020 0.000 2.392 44 E HA 0.443 4.794 4.350 0.000 0.000 0.259 44 E C 0.931 177.542 176.600 0.018 0.000 1.108 44 E CA 0.140 56.569 56.400 0.048 0.000 0.916 44 E CB 0.723 30.492 29.700 0.116 0.000 0.989 44 E HN 0.663 nan 8.360 nan 0.000 0.432 45 T N -0.550 114.020 114.554 0.027 0.000 2.899 45 T HA 0.452 4.802 4.350 0.000 0.000 0.295 45 T C 0.923 175.635 174.700 0.019 0.000 1.033 45 T CA -0.284 61.824 62.100 0.012 0.000 1.084 45 T CB 1.178 70.052 68.868 0.010 0.000 0.979 45 T HN 0.763 nan 8.240 nan 0.000 0.532 46 G N 3.323 112.127 108.800 0.007 0.000 2.582 46 G HA2 -0.340 3.620 3.960 0.000 0.000 0.288 46 G HA3 -0.340 3.620 3.960 0.000 0.000 0.288 46 G C 0.373 175.289 174.900 0.026 0.000 1.247 46 G CA 0.420 45.528 45.100 0.013 0.000 0.972 46 G HN 1.437 nan 8.290 nan 0.000 0.557 47 N N 0.057 118.788 118.700 0.052 0.000 2.187 47 N HA 0.360 5.100 4.740 0.000 0.000 0.212 47 N C 1.522 177.135 175.510 0.172 0.000 1.152 47 N CA 0.904 54.009 53.050 0.092 0.000 0.872 47 N CB 0.434 38.963 38.487 0.070 0.000 1.025 47 N HN 0.558 nan 8.380 nan 0.000 0.514 48 L N -1.364 119.952 121.223 0.155 0.000 2.694 48 L HA 0.409 4.749 4.340 0.000 0.000 0.228 48 L C 1.243 178.222 176.870 0.182 0.000 1.048 48 L CA 0.377 55.330 54.840 0.189 0.000 0.887 48 L CB -0.218 41.874 42.059 0.055 0.000 1.265 48 L HN 0.316 nan 8.230 nan 0.000 0.492 49 G N 1.422 110.292 108.800 0.116 0.000 2.547 49 G HA2 -0.419 3.541 3.960 0.000 0.000 0.271 49 G HA3 -0.419 3.541 3.960 0.000 0.000 0.271 49 G C 0.815 175.733 174.900 0.030 0.000 1.209 49 G CA 0.712 45.872 45.100 0.100 0.000 0.959 49 G HN 0.295 nan 8.290 nan 0.000 0.563 50 T N -0.927 113.638 114.554 0.018 0.000 2.942 50 T HA 0.290 4.640 4.350 0.000 0.000 0.265 50 T C 2.390 176.985 174.700 -0.175 0.000 1.062 50 T CA 1.942 63.996 62.100 -0.076 0.000 1.139 50 T CB -0.027 68.782 68.868 -0.099 0.000 0.883 50 T HN 0.605 nan 8.240 nan 0.000 0.468 51 L N -0.012 121.075 121.223 -0.227 0.000 2.500 51 L HA 0.435 4.775 4.340 0.000 0.000 0.219 51 L C 3.046 179.652 176.870 -0.439 0.000 1.057 51 L CA 0.415 55.020 54.840 -0.391 0.000 0.854 51 L CB -0.818 40.863 42.059 -0.630 0.000 1.078 51 L HN 0.367 nan 8.230 nan 0.000 0.480 52 G N 2.075 110.518 108.800 -0.594 0.000 2.529 52 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 52 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 52 G C -0.741 173.975 174.900 -0.307 0.000 1.177 52 G CA 1.119 45.699 45.100 -0.867 0.000 0.773 52 G HN 0.293 nan 8.290 nan 0.000 0.573 53 P HA 0.016 nan 4.420 nan 0.000 0.216 53 P C 2.245 179.490 177.300 -0.092 0.000 1.153 53 P CA 1.469 64.517 63.100 -0.087 0.000 0.848 53 P CB -0.053 31.607 31.700 -0.067 0.000 0.787 54 S N -0.668 114.953 115.700 -0.130 0.000 2.368 54 S HA -0.121 4.349 4.470 0.000 0.000 0.225 54 S C 1.831 176.365 174.600 -0.110 0.000 1.030 54 S CA 1.106 59.234 58.200 -0.119 0.000 0.999 54 S CB -1.107 62.004 63.200 -0.148 0.000 0.844 54 S HN 0.100 nan 8.310 nan 0.000 0.459 55 I N 1.625 122.117 120.570 -0.130 0.000 2.179 55 I HA -0.208 3.963 4.170 0.000 0.000 0.242 55 I C 2.693 178.716 176.117 -0.158 0.000 1.088 55 I CA 1.167 62.392 61.300 -0.126 0.000 1.357 55 I CB -0.546 37.396 38.000 -0.096 0.000 1.051 55 I HN 0.249 nan 8.210 nan 0.000 0.409 56 A N -0.061 122.706 122.820 -0.089 0.000 1.908 56 A HA -0.260 4.061 4.320 0.000 0.000 0.218 56 A C 2.501 180.073 177.584 -0.021 0.000 1.181 56 A CA 2.250 54.273 52.037 -0.023 0.000 0.627 56 A CB -0.921 18.127 19.000 0.079 0.000 0.818 56 A HN 0.405 nan 8.150 nan 0.000 0.445 57 S N 0.107 115.787 115.700 -0.033 0.000 2.365 57 S HA -0.225 4.245 4.470 0.000 0.000 0.225 57 S C 1.974 176.548 174.600 -0.043 0.000 1.039 57 S CA 1.798 59.979 58.200 -0.030 0.000 1.033 57 S CB -0.611 62.565 63.200 -0.041 0.000 0.887 57 S HN 0.700 nan 8.310 nan 0.000 0.447 58 N N 0.771 119.431 118.700 -0.067 0.000 2.270 58 N HA 0.037 4.777 4.740 0.000 0.000 0.181 58 N C 1.837 177.281 175.510 -0.110 0.000 1.016 58 N CA 0.969 53.968 53.050 -0.085 0.000 0.870 58 N CB -0.279 38.158 38.487 -0.083 0.000 0.979 58 N HN 0.412 nan 8.380 nan 0.000 0.431 59 L N 1.519 122.690 121.223 -0.087 0.000 2.017 59 L HA -0.142 4.198 4.340 0.000 0.000 0.208 59 L C 2.170 179.083 176.870 0.072 0.000 1.073 59 L CA 1.283 56.114 54.840 -0.014 0.000 0.745 59 L CB -0.400 41.666 42.059 0.013 0.000 0.894 59 L HN 0.148 nan 8.230 nan 0.000 0.432 60 E N -0.441 119.799 120.200 0.067 0.000 2.051 60 E HA -0.232 4.119 4.350 0.000 0.000 0.192 60 E C 2.291 178.903 176.600 0.021 0.000 0.991 60 E CA 1.476 57.928 56.400 0.085 0.000 0.799 60 E CB -0.166 29.575 29.700 0.069 0.000 0.748 60 E HN 0.318 nan 8.360 nan 0.000 0.449 61 S N 0.476 116.157 115.700 -0.032 0.000 2.383 61 S HA -0.201 4.269 4.470 0.000 0.000 0.229 61 S C 2.011 176.545 174.600 -0.111 0.000 1.030 61 S CA 1.297 59.462 58.200 -0.058 0.000 1.002 61 S CB -0.107 63.054 63.200 -0.064 0.000 0.829 61 S HN 0.326 nan 8.310 nan 0.000 0.467 62 A N -0.143 122.546 122.820 -0.219 0.000 1.878 62 A HA 0.279 4.599 4.320 0.000 0.000 0.213 62 A C 1.662 179.020 177.584 -0.377 0.000 1.192 62 A CA 0.970 52.764 52.037 -0.405 0.000 0.619 62 A CB -0.624 17.936 19.000 -0.733 0.000 0.837 62 A HN 0.604 nan 8.150 nan 0.000 0.446 63 F N -0.633 119.305 119.950 -0.019 0.000 2.714 63 F HA 0.432 4.959 4.527 0.000 0.000 0.294 63 F C 1.414 177.209 175.800 -0.008 0.000 1.120 63 F CA 0.274 58.264 58.000 -0.016 0.000 1.398 63 F CB -0.235 38.755 39.000 -0.018 0.000 1.120 63 F HN 0.417 nan 8.300 nan 0.000 0.589 64 G N 0.648 109.535 108.800 0.144 0.000 2.705 64 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 64 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 64 G C 0.452 175.425 174.900 0.122 0.000 1.285 64 G CA -0.432 44.729 45.100 0.102 0.000 0.800 64 G HN 0.193 nan 8.290 nan 0.000 0.611 65 K N -0.181 120.276 120.400 0.095 0.000 2.147 65 K HA -0.078 4.242 4.320 0.000 0.000 0.205 65 K C 1.754 178.432 176.600 0.129 0.000 1.049 65 K CA 1.784 58.138 56.287 0.110 0.000 0.936 65 K CB -0.040 32.512 32.500 0.087 0.000 0.722 65 K HN 0.505 nan 8.250 nan 0.000 0.446 66 D N -0.616 119.844 120.400 0.100 0.000 2.317 66 D HA -0.051 4.589 4.640 0.000 0.000 0.211 66 D C 1.639 177.963 176.300 0.039 0.000 0.966 66 D CA 0.777 54.828 54.000 0.086 0.000 0.876 66 D CB 0.003 40.838 40.800 0.060 0.000 0.927 66 D HN 0.337 nan 8.370 nan 0.000 0.519 67 G N -0.190 108.643 108.800 0.055 0.000 2.777 67 G HA2 0.150 4.110 3.960 0.000 0.000 0.211 67 G HA3 0.150 4.110 3.960 0.000 0.000 0.211 67 G C 0.303 175.150 174.900 -0.088 0.000 1.149 67 G CA 0.109 45.211 45.100 0.002 0.000 0.785 67 G HN 0.202 nan 8.290 nan 0.000 0.536 68 V N 0.073 119.994 119.914 0.012 0.000 2.851 68 V HA 0.623 4.743 4.120 0.000 0.000 0.307 68 V C -1.735 174.507 176.094 0.246 0.000 1.129 68 V CA -1.350 60.965 62.300 0.024 0.000 0.932 68 V CB 1.762 33.644 31.823 0.099 0.000 1.024 68 V HN 0.148 nan 8.190 nan 0.000 0.426 69 W N 6.581 127.911 121.300 0.050 0.000 2.331 69 W HA 0.572 5.232 4.660 0.000 0.000 0.306 69 W C -0.279 176.317 176.519 0.129 0.000 1.162 69 W CA -1.307 56.080 57.345 0.070 0.000 1.232 69 W CB 1.184 30.669 29.460 0.042 0.000 1.235 69 W HN 0.284 nan 8.180 nan 0.000 0.479 70 I N 3.789 124.559 120.570 0.334 0.000 2.321 70 I HA 0.161 4.331 4.170 0.000 0.000 0.291 70 I C -0.134 176.072 176.117 0.149 0.000 0.998 70 I CA -0.973 60.502 61.300 0.293 0.000 1.227 70 I CB 0.980 39.137 38.000 0.262 0.000 1.368 70 I HN 0.318 nan 8.210 nan 0.000 0.466 71 Q N 4.576 124.430 119.800 0.091 0.000 2.275 71 Q HA 0.637 4.977 4.340 0.000 0.000 0.266 71 Q C -0.526 175.449 176.000 -0.042 0.000 1.002 71 Q CA -0.380 55.421 55.803 -0.004 0.000 0.761 71 Q CB 2.010 30.725 28.738 -0.039 0.000 1.255 71 Q HN 0.830 nan 8.270 nan 0.000 0.446 72 G N 1.600 110.404 108.800 0.008 0.000 2.476 72 G HA2 0.464 4.424 3.960 0.000 0.000 0.269 72 G HA3 0.464 4.424 3.960 0.000 0.000 0.269 72 G C -0.788 174.114 174.900 0.002 0.000 1.195 72 G CA -0.523 44.606 45.100 0.049 0.000 0.843 72 G HN 0.510 nan 8.290 nan 0.000 0.545 73 V N 2.187 122.109 119.914 0.013 0.000 2.405 73 V HA 0.495 4.616 4.120 0.000 0.000 0.264 73 V C 1.100 177.276 176.094 0.136 0.000 1.048 73 V CA 0.562 62.869 62.300 0.011 0.000 0.966 73 V CB 0.245 32.018 31.823 -0.084 0.000 1.015 73 V HN 0.955 nan 8.190 nan 0.000 0.477 74 G N 2.809 111.653 108.800 0.073 0.000 3.310 74 G HA2 0.684 4.644 3.960 0.000 0.000 0.176 74 G HA3 0.684 4.644 3.960 0.000 0.000 0.176 74 G C 0.736 175.674 174.900 0.062 0.000 1.307 74 G CA 0.293 45.432 45.100 0.065 0.000 0.935 74 G HN 1.202 nan 8.290 nan 0.000 0.628 75 G N 0.157 108.972 108.800 0.025 0.000 2.665 75 G HA2 -0.014 3.946 3.960 0.000 0.000 0.326 75 G HA3 -0.014 3.946 3.960 0.000 0.000 0.326 75 G C 1.631 176.550 174.900 0.032 0.000 1.231 75 G CA 2.281 47.393 45.100 0.020 0.000 0.992 75 G HN 1.785 nan 8.290 nan 0.000 0.549 76 A N -1.151 121.697 122.820 0.047 0.000 2.168 76 A HA 0.358 4.678 4.320 0.000 0.000 0.215 76 A C 1.181 178.832 177.584 0.112 0.000 1.152 76 A CA 1.576 53.647 52.037 0.056 0.000 0.716 76 A CB -0.165 18.862 19.000 0.045 0.000 0.794 76 A HN 1.352 nan 8.150 nan 0.000 0.465 77 Y N 1.909 122.195 120.300 -0.023 0.000 2.624 77 Y HA 0.257 4.807 4.550 0.000 0.000 0.354 77 Y C 0.953 176.844 175.900 -0.015 0.000 1.051 77 Y CA -1.195 56.891 58.100 -0.023 0.000 1.377 77 Y CB 0.242 38.681 38.460 -0.036 0.000 1.168 77 Y HN 0.100 nan 8.280 nan 0.000 0.525 78 R N 4.538 124.911 120.500 -0.213 0.000 2.300 78 R HA 0.238 4.578 4.340 0.000 0.000 0.199 78 R C 0.932 176.978 176.300 -0.424 0.000 0.920 78 R CA 0.544 56.485 56.100 -0.264 0.000 1.046 78 R CB -0.560 29.675 30.300 -0.108 0.000 0.984 78 R HN 0.772 nan 8.270 nan 0.000 0.493 79 A N 1.425 123.783 122.820 -0.769 0.000 2.610 79 A HA -0.179 4.141 4.320 0.000 0.000 0.299 79 A C 0.095 177.561 177.584 -0.195 0.000 1.487 79 A CA 1.045 52.735 52.037 -0.578 0.000 0.743 79 A CB -2.136 16.495 19.000 -0.614 0.000 1.070 79 A HN 0.199 nan 8.150 nan 0.000 0.439 80 T N 0.515 115.007 114.554 -0.105 0.000 2.869 80 T HA 0.426 4.776 4.350 0.000 0.000 0.295 80 T C 1.811 176.502 174.700 -0.014 0.000 0.987 80 T CA 0.160 62.232 62.100 -0.047 0.000 1.109 80 T CB 0.808 69.660 68.868 -0.026 0.000 0.932 80 T HN 0.393 nan 8.240 nan 0.000 0.518 81 L N 2.808 124.024 121.223 -0.011 0.000 2.017 81 L HA -0.026 4.314 4.340 0.000 0.000 0.208 81 L C 2.791 179.662 176.870 0.001 0.000 1.073 81 L CA 1.505 56.344 54.840 -0.001 0.000 0.745 81 L CB -0.645 41.414 42.059 -0.000 0.000 0.894 81 L HN 0.872 nan 8.230 nan 0.000 0.432 82 G N -0.906 107.894 108.800 -0.000 0.000 2.432 82 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 82 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 82 G C 1.074 175.977 174.900 0.006 0.000 1.135 82 G CA 0.766 45.866 45.100 0.001 0.000 0.767 82 G HN 0.311 nan 8.290 nan 0.000 0.550 83 D N 0.736 121.144 120.400 0.014 0.000 2.263 83 D HA -0.077 4.563 4.640 0.000 0.000 0.208 83 D C 2.213 178.528 176.300 0.025 0.000 0.971 83 D CA 0.301 54.317 54.000 0.027 0.000 0.867 83 D CB -0.186 40.645 40.800 0.051 0.000 0.929 83 D HN 0.243 nan 8.370 nan 0.000 0.492 84 N N 0.521 119.231 118.700 0.017 0.000 2.272 84 N HA -0.138 4.602 4.740 0.000 0.000 0.185 84 N C 1.501 177.007 175.510 -0.006 0.000 1.014 84 N CA 0.959 54.012 53.050 0.005 0.000 0.870 84 N CB 0.025 38.507 38.487 -0.008 0.000 0.975 84 N HN 0.142 nan 8.380 nan 0.000 0.433 85 A N 0.749 123.566 122.820 -0.005 0.000 2.206 85 A HA 0.131 4.451 4.320 0.000 0.000 0.211 85 A C 1.080 178.660 177.584 -0.007 0.000 1.158 85 A CA -0.017 52.014 52.037 -0.009 0.000 0.761 85 A CB -0.131 18.865 19.000 -0.008 0.000 0.801 85 A HN 0.117 nan 8.150 nan 0.000 0.473 86 L N -0.624 120.598 121.223 -0.002 0.000 2.436 86 L HA 0.161 4.502 4.340 0.000 0.000 0.265 86 L C -1.198 175.668 176.870 -0.006 0.000 1.168 86 L CA -1.776 53.064 54.840 -0.000 0.000 0.815 86 L CB 0.222 42.285 42.059 0.007 0.000 1.109 86 L HN 0.024 nan 8.230 nan 0.000 0.462 87 P HA -0.218 nan 4.420 nan 0.000 0.220 87 P C 0.790 178.083 177.300 -0.012 0.000 1.155 87 P CA 1.775 64.869 63.100 -0.009 0.000 0.880 87 P CB 0.111 31.807 31.700 -0.006 0.000 0.790 88 R N -2.890 117.605 120.500 -0.008 0.000 2.362 88 R HA 0.389 4.730 4.340 0.000 0.000 0.227 88 R C 1.123 177.418 176.300 -0.009 0.000 0.905 88 R CA 0.628 56.723 56.100 -0.009 0.000 1.067 88 R CB 0.082 30.379 30.300 -0.005 0.000 1.078 88 R HN 0.165 nan 8.270 nan 0.000 0.516 89 G N 1.011 109.806 108.800 -0.008 0.000 2.131 89 G HA2 -0.256 3.704 3.960 0.000 0.000 0.223 89 G HA3 -0.256 3.704 3.960 0.000 0.000 0.223 89 G C 0.085 174.992 174.900 0.013 0.000 0.990 89 G CA 0.483 45.580 45.100 -0.005 0.000 0.671 89 G HN 0.405 nan 8.290 nan 0.000 0.521 90 T N -1.219 113.345 114.554 0.018 0.000 2.686 90 T HA 0.602 4.952 4.350 0.000 0.000 0.308 90 T C 0.296 175.019 174.700 0.038 0.000 1.667 90 T CA 0.968 63.094 62.100 0.043 0.000 0.987 90 T CB 0.643 69.518 68.868 0.013 0.000 1.652 90 T HN 1.586 nan 8.240 nan 0.000 0.496 91 S N 1.017 116.756 115.700 0.065 0.000 2.593 91 S HA 0.356 4.826 4.470 0.000 0.000 0.269 91 S C 1.288 175.905 174.600 0.029 0.000 1.334 91 S CA 0.141 58.371 58.200 0.050 0.000 1.015 91 S CB 1.065 64.308 63.200 0.073 0.000 0.912 91 S HN 0.658 nan 8.310 nan 0.000 0.541 92 S N 1.465 117.177 115.700 0.020 0.000 2.436 92 S HA 0.042 4.513 4.470 0.000 0.000 0.228 92 S C 2.165 176.773 174.600 0.014 0.000 1.014 92 S CA 0.579 58.786 58.200 0.011 0.000 0.950 92 S CB -0.782 62.423 63.200 0.009 0.000 0.784 92 S HN 0.902 nan 8.310 nan 0.000 0.504 93 A N 1.989 124.824 122.820 0.025 0.000 1.902 93 A HA 0.111 4.431 4.320 0.000 0.000 0.217 93 A C 2.384 179.989 177.584 0.034 0.000 1.181 93 A CA 1.608 53.663 52.037 0.029 0.000 0.623 93 A CB -1.123 17.899 19.000 0.036 0.000 0.818 93 A HN 0.513 nan 8.150 nan 0.000 0.443 94 A N -0.026 122.826 122.820 0.053 0.000 1.908 94 A HA -0.119 4.201 4.320 0.000 0.000 0.218 94 A C 2.105 179.650 177.584 -0.065 0.000 1.181 94 A CA 1.635 53.689 52.037 0.028 0.000 0.627 94 A CB -0.627 18.407 19.000 0.057 0.000 0.818 94 A HN 0.517 nan 8.150 nan 0.000 0.445 95 I N -0.909 119.634 120.570 -0.046 0.000 2.252 95 I HA -0.254 3.917 4.170 0.000 0.000 0.245 95 I C 2.715 178.824 176.117 -0.013 0.000 1.102 95 I CA 1.306 62.581 61.300 -0.041 0.000 1.385 95 I CB -0.342 37.644 38.000 -0.024 0.000 1.064 95 I HN 0.267 nan 8.210 nan 0.000 0.414 96 R N 0.386 120.885 120.500 -0.002 0.000 2.096 96 R HA -0.219 4.121 4.340 0.000 0.000 0.235 96 R C 2.207 178.508 176.300 0.003 0.000 1.127 96 R CA 1.502 57.606 56.100 0.007 0.000 0.968 96 R CB -0.347 29.959 30.300 0.010 0.000 0.861 96 R HN 0.290 nan 8.270 nan 0.000 0.440 97 E N 1.061 121.257 120.200 -0.006 0.000 2.051 97 E HA -0.184 4.166 4.350 0.000 0.000 0.192 97 E C 1.908 178.476 176.600 -0.052 0.000 0.991 97 E CA 1.422 57.812 56.400 -0.017 0.000 0.799 97 E CB -0.069 29.633 29.700 0.004 0.000 0.748 97 E HN 0.182 nan 8.360 nan 0.000 0.449 98 M N -0.483 119.067 119.600 -0.083 0.000 2.200 98 M HA -0.061 4.419 4.480 0.000 0.000 0.265 98 M C 1.953 178.234 176.300 -0.030 0.000 1.066 98 M CA 1.004 56.216 55.300 -0.148 0.000 1.127 98 M CB -0.017 32.471 32.600 -0.186 0.000 1.379 98 M HN 0.203 nan 8.290 nan 0.000 0.420 99 L N -0.291 120.984 121.223 0.087 0.000 1.990 99 L HA -0.208 4.132 4.340 0.000 0.000 0.213 99 L C 2.518 179.464 176.870 0.126 0.000 1.072 99 L CA 1.656 56.598 54.840 0.169 0.000 0.755 99 L CB -1.326 40.785 42.059 0.087 0.000 0.889 99 L HN 0.490 nan 8.230 nan 0.000 0.432 100 G N -0.411 108.418 108.800 0.048 0.000 2.450 100 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 100 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 100 G C 1.596 176.505 174.900 0.015 0.000 1.130 100 G CA 0.682 45.800 45.100 0.030 0.000 0.760 100 G HN 0.259 nan 8.290 nan 0.000 0.557 101 L N -0.971 120.225 121.223 -0.046 0.000 2.044 101 L HA 0.072 4.412 4.340 0.000 0.000 0.205 101 L C 2.666 179.495 176.870 -0.068 0.000 1.075 101 L CA 0.549 55.325 54.840 -0.107 0.000 0.747 101 L CB -0.442 41.479 42.059 -0.230 0.000 0.903 101 L HN 0.081 nan 8.230 nan 0.000 0.435 102 F N 0.681 120.625 119.950 -0.009 0.000 2.091 102 F HA -0.298 4.230 4.527 0.000 0.000 0.299 102 F C 2.764 178.571 175.800 0.012 0.000 1.103 102 F CA 1.546 59.545 58.000 -0.002 0.000 1.228 102 F CB -0.767 38.221 39.000 -0.020 0.000 0.984 102 F HN 0.102 nan 8.300 nan 0.000 0.477 103 Q N -0.510 119.414 119.800 0.207 0.000 2.050 103 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 103 Q C 2.286 178.343 176.000 0.095 0.000 0.980 103 Q CA 1.747 57.623 55.803 0.122 0.000 0.840 103 Q CB -0.405 28.385 28.738 0.086 0.000 0.898 103 Q HN 0.506 nan 8.270 nan 0.000 0.424 104 Q N 0.230 120.078 119.800 0.079 0.000 2.077 104 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 104 Q C 1.988 178.050 176.000 0.103 0.000 0.989 104 Q CA 1.639 57.484 55.803 0.070 0.000 0.853 104 Q CB -0.209 28.554 28.738 0.042 0.000 0.907 104 Q HN 0.406 nan 8.270 nan 0.000 0.418 105 A N 0.721 123.615 122.820 0.124 0.000 1.908 105 A HA -0.263 4.058 4.320 0.000 0.000 0.218 105 A C 1.813 179.472 177.584 0.124 0.000 1.181 105 A CA 1.848 53.978 52.037 0.156 0.000 0.627 105 A CB -0.975 18.128 19.000 0.172 0.000 0.818 105 A HN 0.633 nan 8.150 nan 0.000 0.445 106 N N -1.200 117.567 118.700 0.113 0.000 2.244 106 N HA -0.100 4.640 4.740 0.000 0.000 0.183 106 N C 1.618 177.166 175.510 0.062 0.000 1.016 106 N CA 2.088 55.185 53.050 0.079 0.000 0.866 106 N CB -0.182 38.349 38.487 0.072 0.000 0.980 106 N HN 0.376 nan 8.380 nan 0.000 0.430 107 T N 0.043 114.638 114.554 0.069 0.000 2.770 107 T HA 0.024 4.374 4.350 0.000 0.000 0.258 107 T C 1.625 176.364 174.700 0.065 0.000 1.039 107 T CA 0.763 62.898 62.100 0.057 0.000 1.143 107 T CB -0.085 68.815 68.868 0.052 0.000 0.866 107 T HN 0.187 nan 8.240 nan 0.000 0.428 108 K N 0.240 120.695 120.400 0.092 0.000 2.009 108 K HA -0.033 4.287 4.320 0.000 0.000 0.210 108 K C 0.482 177.143 176.600 0.102 0.000 1.049 108 K CA 0.949 57.308 56.287 0.121 0.000 0.929 108 K CB -0.068 32.550 32.500 0.197 0.000 0.714 108 K HN 0.287 nan 8.250 nan 0.000 0.440 109 c N 1.907 120.557 118.600 0.084 0.000 2.816 109 c HA 0.246 4.816 4.570 0.000 0.000 0.255 109 c C -1.566 172.526 174.090 0.003 0.000 1.141 109 c CA -1.413 54.923 56.329 0.012 0.000 1.554 109 c CB 0.719 43.187 42.510 -0.070 0.000 1.778 109 c HN 0.320 nan 8.230 nan 0.000 0.429 110 P HA -0.097 nan 4.420 nan 0.000 0.225 110 P C 0.504 177.797 177.300 -0.011 0.000 1.148 110 P CA 1.588 64.691 63.100 0.005 0.000 0.779 110 P CB 0.384 32.088 31.700 0.007 0.000 0.780 111 D N -0.818 119.564 120.400 -0.031 0.000 2.369 111 D HA 0.183 4.823 4.640 0.000 0.000 0.211 111 D C 0.821 177.082 176.300 -0.064 0.000 1.077 111 D CA -0.033 53.941 54.000 -0.043 0.000 0.842 111 D CB -0.059 40.713 40.800 -0.048 0.000 0.947 111 D HN 0.086 nan 8.370 nan 0.000 0.509 112 A N 0.474 123.251 122.820 -0.072 0.000 2.425 112 A HA 0.379 4.699 4.320 0.000 0.000 0.249 112 A C 0.573 178.123 177.584 -0.058 0.000 1.084 112 A CA 0.031 52.008 52.037 -0.100 0.000 0.781 112 A CB 0.283 19.213 19.000 -0.117 0.000 1.019 112 A HN -0.018 nan 8.150 nan 0.000 0.490 113 T N 3.222 117.728 114.554 -0.081 0.000 2.817 113 T HA 0.489 4.839 4.350 0.000 0.000 0.293 113 T C 0.025 174.723 174.700 -0.004 0.000 0.964 113 T CA 0.079 62.153 62.100 -0.044 0.000 1.085 113 T CB 0.193 69.018 68.868 -0.072 0.000 0.921 113 T HN 0.424 nan 8.240 nan 0.000 0.502 114 L N 4.463 125.725 121.223 0.066 0.000 2.331 114 L HA 0.747 5.087 4.340 0.000 0.000 0.275 114 L C -0.040 176.947 176.870 0.196 0.000 1.022 114 L CA -1.097 53.834 54.840 0.151 0.000 0.812 114 L CB 1.138 43.323 42.059 0.210 0.000 1.257 114 L HN 0.598 nan 8.230 nan 0.000 0.435 115 I N -0.485 120.259 120.570 0.289 0.000 2.894 115 I HA 0.981 5.151 4.170 0.000 0.000 0.302 115 I C -0.836 175.565 176.117 0.473 0.000 1.188 115 I CA -0.769 60.761 61.300 0.383 0.000 1.014 115 I CB 2.245 40.481 38.000 0.393 0.000 1.242 115 I HN 0.626 nan 8.210 nan 0.000 0.430 116 A N 2.338 125.422 122.820 0.439 0.000 2.566 116 A HA 1.036 5.356 4.320 0.000 0.000 0.292 116 A C -0.609 177.187 177.584 0.354 0.000 1.112 116 A CA -0.316 51.880 52.037 0.265 0.000 0.707 116 A CB 1.800 20.944 19.000 0.241 0.000 1.302 116 A HN 1.365 nan 8.150 nan 0.000 0.409 117 G N -1.432 107.486 108.800 0.196 0.000 2.646 117 G HA2 0.801 4.761 3.960 0.000 0.000 0.291 117 G HA3 0.801 4.761 3.960 0.000 0.000 0.291 117 G C -0.590 174.244 174.900 -0.110 0.000 1.445 117 G CA 0.126 45.426 45.100 0.334 0.000 0.814 117 G HN 1.939 nan 8.290 nan 0.000 0.495 118 G N -1.405 107.363 108.800 -0.053 0.000 2.655 118 G HA2 0.586 4.546 3.960 0.000 0.000 0.296 118 G HA3 0.586 4.546 3.960 0.000 0.000 0.296 118 G C -2.329 172.691 174.900 0.199 0.000 1.485 118 G CA -0.589 44.337 45.100 -0.290 0.000 0.869 118 G HN 1.309 nan 8.290 nan 0.000 0.540 119 Y N 2.196 122.536 120.300 0.066 0.000 2.350 119 Y HA 0.643 5.193 4.550 0.000 0.000 0.338 119 Y C 0.812 176.808 175.900 0.160 0.000 0.961 119 Y CA 0.246 58.466 58.100 0.200 0.000 1.100 119 Y CB 1.727 40.304 38.460 0.195 0.000 1.179 119 Y HN 1.540 nan 8.280 nan 0.000 0.454 120 S N 2.856 118.470 115.700 -0.143 0.000 4.140 120 S HA -0.435 4.036 4.470 0.000 0.000 0.618 120 S C 1.671 176.261 174.600 -0.016 0.000 1.896 120 S CA 2.105 60.215 58.200 -0.150 0.000 4.240 120 S CB -1.604 61.306 63.200 -0.483 0.000 0.208 120 S HN 1.024 nan 8.310 nan 0.000 0.487 121 Q N 0.909 120.696 119.800 -0.021 0.000 2.112 121 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 121 Q C 2.155 178.179 176.000 0.040 0.000 0.987 121 Q CA 2.283 58.117 55.803 0.051 0.000 0.858 121 Q CB -1.117 27.692 28.738 0.119 0.000 0.905 121 Q HN 0.813 nan 8.270 nan 0.000 0.420 122 G N -0.266 108.560 108.800 0.042 0.000 2.471 122 G HA2 -0.166 3.795 3.960 0.000 0.000 0.219 122 G HA3 -0.166 3.795 3.960 0.000 0.000 0.219 122 G C 1.352 176.182 174.900 -0.117 0.000 1.125 122 G CA 0.723 45.772 45.100 -0.085 0.000 0.775 122 G HN 0.493 nan 8.290 nan 0.000 0.548 123 A N 1.157 123.977 122.820 -0.001 0.000 1.897 123 A HA 0.378 4.698 4.320 0.000 0.000 0.215 123 A C 2.785 180.423 177.584 0.090 0.000 1.181 123 A CA 1.941 53.996 52.037 0.030 0.000 0.620 123 A CB -0.700 18.396 19.000 0.160 0.000 0.821 123 A HN 0.666 nan 8.150 nan 0.000 0.443 124 A N -0.546 122.361 122.820 0.146 0.000 1.969 124 A HA 0.015 4.335 4.320 0.000 0.000 0.218 124 A C 2.101 179.699 177.584 0.022 0.000 1.169 124 A CA 1.646 53.765 52.037 0.137 0.000 0.635 124 A CB -0.533 18.507 19.000 0.065 0.000 0.810 124 A HN 0.668 nan 8.150 nan 0.000 0.445 125 L N -0.294 120.883 121.223 -0.077 0.000 2.056 125 L HA 0.005 4.345 4.340 0.000 0.000 0.207 125 L C 2.602 179.390 176.870 -0.136 0.000 1.078 125 L CA 2.166 56.902 54.840 -0.173 0.000 0.749 125 L CB -0.822 40.986 42.059 -0.419 0.000 0.901 125 L HN 0.308 nan 8.230 nan 0.000 0.433 126 A N -0.332 122.406 122.820 -0.137 0.000 1.877 126 A HA -0.066 4.254 4.320 0.000 0.000 0.216 126 A C 2.469 180.009 177.584 -0.075 0.000 1.186 126 A CA 1.822 53.802 52.037 -0.094 0.000 0.620 126 A CB -1.247 17.675 19.000 -0.130 0.000 0.822 126 A HN 0.584 nan 8.150 nan 0.000 0.443 127 A N 0.056 122.836 122.820 -0.066 0.000 1.873 127 A HA 0.057 4.377 4.320 0.000 0.000 0.218 127 A C 2.552 180.126 177.584 -0.016 0.000 1.193 127 A CA 2.583 54.603 52.037 -0.029 0.000 0.629 127 A CB -1.225 17.864 19.000 0.148 0.000 0.826 127 A HN 1.164 nan 8.150 nan 0.000 0.447 128 A N -0.945 121.875 122.820 0.000 0.000 1.933 128 A HA -0.060 4.260 4.320 0.000 0.000 0.218 128 A C 2.451 180.025 177.584 -0.017 0.000 1.175 128 A CA 2.156 54.188 52.037 -0.007 0.000 0.628 128 A CB -0.793 18.201 19.000 -0.011 0.000 0.814 128 A HN 0.470 nan 8.150 nan 0.000 0.444 129 S N -0.319 115.375 115.700 -0.011 0.000 2.357 129 S HA -0.047 4.423 4.470 0.000 0.000 0.221 129 S C 1.801 176.384 174.600 -0.029 0.000 1.031 129 S CA 1.293 59.516 58.200 0.037 0.000 0.982 129 S CB -0.437 62.845 63.200 0.137 0.000 0.853 129 S HN 0.539 nan 8.310 nan 0.000 0.458 130 I N 1.639 122.136 120.570 -0.122 0.000 2.286 130 I HA -0.207 3.963 4.170 0.000 0.000 0.248 130 I C 2.668 178.679 176.117 -0.177 0.000 1.115 130 I CA 1.293 62.407 61.300 -0.309 0.000 1.392 130 I CB -0.328 37.403 38.000 -0.449 0.000 1.065 130 I HN 0.393 nan 8.210 nan 0.000 0.418 131 E N 1.072 121.215 120.200 -0.095 0.000 2.085 131 E HA -0.281 4.069 4.350 0.000 0.000 0.194 131 E C 1.292 177.870 176.600 -0.037 0.000 0.994 131 E CA 1.774 58.150 56.400 -0.040 0.000 0.801 131 E CB 0.068 29.761 29.700 -0.013 0.000 0.743 131 E HN 0.423 nan 8.360 nan 0.000 0.453 132 D N 0.103 120.480 120.400 -0.039 0.000 2.347 132 D HA 0.068 4.708 4.640 0.000 0.000 0.213 132 D C 0.381 176.661 176.300 -0.034 0.000 0.985 132 D CA 0.114 54.099 54.000 -0.024 0.000 0.879 132 D CB 0.057 40.852 40.800 -0.009 0.000 0.919 132 D HN 0.187 nan 8.370 nan 0.000 0.526 133 L N 1.390 122.570 121.223 -0.072 0.000 2.485 133 L HA -0.030 4.311 4.340 0.000 0.000 0.275 133 L C 0.536 177.369 176.870 -0.062 0.000 1.207 133 L CA -0.202 54.582 54.840 -0.094 0.000 0.855 133 L CB 0.458 42.382 42.059 -0.225 0.000 1.114 133 L HN -0.055 nan 8.230 nan 0.000 0.485 134 D N 1.113 121.488 120.400 -0.042 0.000 2.493 134 D HA -0.081 4.559 4.640 0.000 0.000 0.240 134 D C 1.300 177.578 176.300 -0.037 0.000 1.142 134 D CA 0.544 54.527 54.000 -0.028 0.000 0.872 134 D CB 1.038 41.829 40.800 -0.014 0.000 1.173 134 D HN 0.543 nan 8.370 nan 0.000 0.467 135 S N 2.878 118.563 115.700 -0.024 0.000 2.419 135 S HA -0.256 4.215 4.470 0.000 0.000 0.235 135 S C 1.960 176.549 174.600 -0.019 0.000 1.019 135 S CA 0.831 59.020 58.200 -0.019 0.000 0.982 135 S CB -0.415 62.779 63.200 -0.010 0.000 0.789 135 S HN 0.552 nan 8.310 nan 0.000 0.490 136 A N 1.661 124.471 122.820 -0.017 0.000 1.969 136 A HA 0.189 4.509 4.320 0.000 0.000 0.218 136 A C 2.140 179.715 177.584 -0.015 0.000 1.169 136 A CA 1.247 53.277 52.037 -0.012 0.000 0.635 136 A CB -0.617 18.380 19.000 -0.006 0.000 0.810 136 A HN 0.621 nan 8.150 nan 0.000 0.445 137 I N -1.571 118.982 120.570 -0.028 0.000 2.480 137 I HA -0.079 4.091 4.170 0.000 0.000 0.251 137 I C 2.511 178.581 176.117 -0.079 0.000 1.124 137 I CA 0.799 62.076 61.300 -0.039 0.000 1.444 137 I CB -0.302 37.674 38.000 -0.039 0.000 1.098 137 I HN 0.227 nan 8.210 nan 0.000 0.428 138 R N 1.150 121.590 120.500 -0.099 0.000 2.139 138 R HA -0.206 4.134 4.340 0.000 0.000 0.243 138 R C 1.481 177.797 176.300 0.026 0.000 1.145 138 R CA 1.732 57.788 56.100 -0.072 0.000 0.976 138 R CB -0.193 30.088 30.300 -0.031 0.000 0.866 138 R HN 0.338 nan 8.270 nan 0.000 0.449 139 D N -0.004 120.400 120.400 0.007 0.000 2.310 139 D HA -0.100 4.540 4.640 0.000 0.000 0.212 139 D C 1.236 177.546 176.300 0.017 0.000 0.965 139 D CA 1.063 55.069 54.000 0.010 0.000 0.879 139 D CB 0.112 40.909 40.800 -0.005 0.000 0.921 139 D HN 0.274 nan 8.370 nan 0.000 0.510 140 K N 0.046 120.457 120.400 0.018 0.000 2.400 140 K HA 0.138 4.458 4.320 0.000 0.000 0.194 140 K C 0.580 177.216 176.600 0.061 0.000 1.033 140 K CA 0.094 56.398 56.287 0.028 0.000 1.021 140 K CB 0.578 33.094 32.500 0.026 0.000 0.808 140 K HN 0.127 nan 8.250 nan 0.000 0.505 141 I N 1.527 122.150 120.570 0.089 0.000 2.329 141 I HA 0.020 4.191 4.170 0.000 0.000 0.295 141 I C 1.237 177.473 176.117 0.197 0.000 1.109 141 I CA -0.387 61.009 61.300 0.160 0.000 1.297 141 I CB 1.226 39.309 38.000 0.138 0.000 1.433 141 I HN 0.054 nan 8.210 nan 0.000 0.509 142 A N 5.271 128.174 122.820 0.137 0.000 1.969 142 A HA 0.276 4.596 4.320 0.000 0.000 0.218 142 A C 1.185 178.831 177.584 0.103 0.000 1.169 142 A CA 1.222 53.305 52.037 0.077 0.000 0.635 142 A CB -0.172 18.846 19.000 0.031 0.000 0.810 142 A HN 0.796 nan 8.150 nan 0.000 0.445 143 G N -2.866 106.067 108.800 0.222 0.000 2.702 143 G HA2 0.498 4.459 3.960 0.000 0.000 0.296 143 G HA3 0.498 4.459 3.960 0.000 0.000 0.296 143 G C -1.221 173.934 174.900 0.425 0.000 1.463 143 G CA -0.097 45.193 45.100 0.317 0.000 0.890 143 G HN 0.075 nan 8.290 nan 0.000 0.534 144 T N 0.445 115.295 114.554 0.493 0.000 2.881 144 T HA 0.621 4.972 4.350 0.000 0.000 0.290 144 T C -0.121 174.715 174.700 0.227 0.000 1.000 144 T CA -0.494 61.786 62.100 0.300 0.000 0.978 144 T CB 1.584 70.482 68.868 0.050 0.000 0.997 144 T HN 1.343 nan 8.240 nan 0.000 0.443 145 V N 2.212 122.241 119.914 0.192 0.000 2.459 145 V HA 0.793 4.914 4.120 0.000 0.000 0.295 145 V C -0.826 175.164 176.094 -0.173 0.000 1.029 145 V CA -0.945 61.348 62.300 -0.011 0.000 0.874 145 V CB 1.047 32.929 31.823 0.098 0.000 0.985 145 V HN 0.761 nan 8.190 nan 0.000 0.438 146 L N 5.157 126.165 121.223 -0.358 0.000 2.362 146 L HA 0.681 5.021 4.340 0.000 0.000 0.275 146 L C -1.056 175.603 176.870 -0.352 0.000 0.998 146 L CA -0.234 54.414 54.840 -0.319 0.000 0.820 146 L CB 1.886 43.663 42.059 -0.471 0.000 1.270 146 L HN 0.592 nan 8.230 nan 0.000 0.415 147 F N 0.145 120.119 119.950 0.039 0.000 2.469 147 F HA 0.568 5.095 4.527 0.000 0.000 0.332 147 F C 1.122 176.814 175.800 -0.180 0.000 1.103 147 F CA -0.842 57.006 58.000 -0.254 0.000 0.979 147 F CB 1.940 40.722 39.000 -0.363 0.000 1.137 147 F HN 0.670 nan 8.300 nan 0.000 0.463 148 G N 1.749 110.406 108.800 -0.239 0.000 2.366 148 G HA2 -0.351 3.609 3.960 0.000 0.000 0.299 148 G HA3 -0.351 3.609 3.960 0.000 0.000 0.299 148 G C -0.493 174.619 174.900 0.353 0.000 1.020 148 G CA -0.391 44.902 45.100 0.320 0.000 1.026 148 G HN 0.691 nan 8.290 nan 0.000 0.512 149 Y N 1.919 122.282 120.300 0.104 0.000 2.754 149 Y HA 0.273 4.824 4.550 0.000 0.000 0.349 149 Y C 2.036 177.965 175.900 0.048 0.000 1.179 149 Y CA 0.127 58.259 58.100 0.053 0.000 1.538 149 Y CB 0.092 38.559 38.460 0.012 0.000 1.200 149 Y HN 0.427 nan 8.280 nan 0.000 0.522 150 T N 0.912 115.489 114.554 0.038 0.000 3.072 150 T HA -0.033 4.317 4.350 0.000 0.000 0.266 150 T C 0.955 175.498 174.700 -0.261 0.000 1.127 150 T CA 0.790 62.835 62.100 -0.092 0.000 1.107 150 T CB 0.029 68.870 68.868 -0.046 0.000 0.910 150 T HN 0.340 nan 8.240 nan 0.000 0.513 151 K N 1.085 121.124 120.400 -0.602 0.000 2.514 151 K HA 0.344 4.664 4.320 0.000 0.000 0.207 151 K C 1.144 177.209 176.600 -0.892 0.000 1.035 151 K CA -0.174 55.722 56.287 -0.652 0.000 1.113 151 K CB 0.046 32.272 32.500 -0.457 0.000 0.846 151 K HN 0.306 nan 8.250 nan 0.000 0.491 152 N N 1.277 119.495 118.700 -0.803 0.000 2.069 152 N HA -0.176 4.564 4.740 0.000 0.000 0.191 152 N C 1.543 176.951 175.510 -0.169 0.000 1.031 152 N CA 1.102 53.919 53.050 -0.390 0.000 0.852 152 N CB 0.029 38.470 38.487 -0.077 0.000 1.018 152 N HN 0.120 nan 8.380 nan 0.000 0.423 153 L N 0.763 121.902 121.223 -0.139 0.000 2.027 153 L HA -0.061 4.279 4.340 0.000 0.000 0.206 153 L C 1.926 178.748 176.870 -0.080 0.000 1.074 153 L CA 1.708 56.501 54.840 -0.078 0.000 0.745 153 L CB -1.047 40.976 42.059 -0.059 0.000 0.898 153 L HN 0.196 nan 8.230 nan 0.000 0.433 154 Q N -0.219 119.513 119.800 -0.113 0.000 2.124 154 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 154 Q C 1.490 177.452 176.000 -0.064 0.000 0.977 154 Q CA 1.734 57.486 55.803 -0.085 0.000 0.850 154 Q CB -0.330 28.349 28.738 -0.097 0.000 0.901 154 Q HN 0.457 nan 8.270 nan 0.000 0.429 155 N N -0.103 118.546 118.700 -0.084 0.000 2.230 155 N HA 0.132 4.872 4.740 0.000 0.000 0.202 155 N C -0.803 174.723 175.510 0.028 0.000 1.119 155 N CA 0.012 53.055 53.050 -0.011 0.000 0.851 155 N CB 0.519 39.027 38.487 0.035 0.000 0.990 155 N HN 0.143 nan 8.380 nan 0.000 0.497 156 R N -0.275 120.226 120.500 0.002 0.000 3.416 156 R HA -0.206 4.134 4.340 0.000 0.000 0.263 156 R C 0.788 177.120 176.300 0.054 0.000 1.053 156 R CA 0.444 56.555 56.100 0.019 0.000 0.705 156 R CB -2.365 27.944 30.300 0.016 0.000 1.124 156 R HN 0.330 nan 8.270 nan 0.000 0.444 157 G N -0.461 108.398 108.800 0.097 0.000 2.155 157 G HA2 -0.384 3.576 3.960 0.000 0.000 0.257 157 G HA3 -0.384 3.576 3.960 0.000 0.000 0.257 157 G C 0.198 175.201 174.900 0.172 0.000 0.983 157 G CA 0.856 46.053 45.100 0.161 0.000 0.676 157 G HN 0.479 nan 8.290 nan 0.000 0.528 158 R N -1.087 119.529 120.500 0.194 0.000 2.902 158 R HA 0.755 5.096 4.340 0.000 0.000 0.258 158 R C -0.104 176.322 176.300 0.209 0.000 1.071 158 R CA -1.047 55.144 56.100 0.151 0.000 1.024 158 R CB 1.287 31.645 30.300 0.098 0.000 1.184 158 R HN 0.174 nan 8.270 nan 0.000 0.492 159 I N 2.650 123.313 120.570 0.155 0.000 2.336 159 I HA 0.269 4.439 4.170 0.000 0.000 0.292 159 I C -2.112 174.088 176.117 0.138 0.000 0.991 159 I CA -2.421 58.957 61.300 0.130 0.000 1.227 159 I CB 1.715 39.731 38.000 0.027 0.000 1.366 159 I HN 0.197 nan 8.210 nan 0.000 0.466 160 P HA 0.057 nan 4.420 nan 0.000 0.266 160 P C -0.092 177.256 177.300 0.080 0.000 1.195 160 P CA 0.321 63.466 63.100 0.075 0.000 0.768 160 P CB 0.284 32.013 31.700 0.049 0.000 0.838 161 N N -1.014 117.730 118.700 0.073 0.000 2.863 161 N HA -0.247 4.493 4.740 0.000 0.000 0.245 161 N C -0.666 174.923 175.510 0.132 0.000 1.001 161 N CA 1.114 54.207 53.050 0.071 0.000 0.901 161 N CB -1.790 36.723 38.487 0.042 0.000 1.124 161 N HN 0.514 nan 8.380 nan 0.000 0.582 162 Y N 0.790 121.077 120.300 -0.021 0.000 2.425 162 Y HA 0.515 5.065 4.550 0.000 0.000 0.344 162 Y C -2.277 173.617 175.900 -0.010 0.000 0.969 162 Y CA -2.227 55.858 58.100 -0.024 0.000 1.052 162 Y CB 1.564 40.005 38.460 -0.032 0.000 1.215 162 Y HN -0.155 nan 8.280 nan 0.000 0.451 163 P HA 0.168 nan 4.420 nan 0.000 0.268 163 P C -0.119 177.039 177.300 -0.238 0.000 1.204 163 P CA 0.426 63.348 63.100 -0.297 0.000 0.768 163 P CB 1.121 32.619 31.700 -0.337 0.000 0.842 164 A N 3.773 126.537 122.820 -0.093 0.000 1.940 164 A HA -0.208 4.112 4.320 0.000 0.000 0.219 164 A C 1.636 179.206 177.584 -0.023 0.000 1.176 164 A CA 1.895 53.911 52.037 -0.035 0.000 0.631 164 A CB -1.089 17.900 19.000 -0.019 0.000 0.814 164 A HN 0.694 nan 8.150 nan 0.000 0.446 165 D N -0.867 119.509 120.400 -0.039 0.000 2.348 165 D HA -0.132 4.508 4.640 0.000 0.000 0.216 165 D C 1.464 177.808 176.300 0.073 0.000 0.970 165 D CA 0.646 54.654 54.000 0.014 0.000 0.889 165 D CB -0.316 40.473 40.800 -0.019 0.000 0.912 165 D HN 0.498 nan 8.370 nan 0.000 0.524 166 R N 0.086 120.580 120.500 -0.010 0.000 2.362 166 R HA 0.142 4.482 4.340 0.000 0.000 0.227 166 R C 0.059 176.598 176.300 0.400 0.000 0.905 166 R CA 0.111 56.258 56.100 0.079 0.000 1.067 166 R CB 0.793 30.938 30.300 -0.258 0.000 1.078 166 R HN 0.016 nan 8.270 nan 0.000 0.516 167 T N 0.861 115.584 114.554 0.282 0.000 2.797 167 T HA 0.325 4.675 4.350 0.000 0.000 0.279 167 T C -0.723 173.833 174.700 -0.239 0.000 0.991 167 T CA -0.581 61.608 62.100 0.149 0.000 0.979 167 T CB 2.161 71.087 68.868 0.098 0.000 0.943 167 T HN -0.157 nan 8.240 nan 0.000 0.444 168 K N 2.581 122.616 120.400 -0.608 0.000 2.502 168 K HA 0.592 4.912 4.320 0.000 0.000 0.254 168 K C -1.466 174.684 176.600 -0.750 0.000 0.947 168 K CA -0.586 55.114 56.287 -0.978 0.000 0.834 168 K CB 1.090 32.515 32.500 -1.791 0.000 1.112 168 K HN 0.378 nan 8.250 nan 0.000 0.427 169 V N 5.645 125.173 119.914 -0.644 0.000 2.398 169 V HA 0.469 4.589 4.120 0.000 0.000 0.286 169 V C -0.807 174.951 176.094 -0.559 0.000 1.026 169 V CA -0.617 61.404 62.300 -0.467 0.000 0.868 169 V CB 0.758 32.468 31.823 -0.188 0.000 0.982 169 V HN 0.605 nan 8.190 nan 0.000 0.443 170 F N 3.462 123.285 119.950 -0.212 0.000 2.313 170 F HA 0.426 4.953 4.527 0.000 0.000 0.369 170 F C 0.393 176.259 175.800 0.111 0.000 1.109 170 F CA -0.341 57.647 58.000 -0.019 0.000 1.132 170 F CB 0.963 39.970 39.000 0.012 0.000 1.291 170 F HN 0.353 nan 8.300 nan 0.000 0.496 171 c N 4.626 123.423 118.600 0.329 0.000 2.814 171 c HA 0.284 4.855 4.570 0.000 0.000 0.269 171 c C 0.265 174.562 174.090 0.345 0.000 1.090 171 c CA -1.361 55.187 56.329 0.366 0.000 1.492 171 c CB -0.338 42.305 42.510 0.222 0.000 1.825 171 c HN 0.723 nan 8.230 nan 0.000 0.442 172 K N 1.507 122.171 120.400 0.440 0.000 2.440 172 K HA 0.144 4.464 4.320 0.000 0.000 0.270 172 K C 0.597 177.295 176.600 0.163 0.000 0.980 172 K CA 0.389 56.813 56.287 0.229 0.000 0.953 172 K CB 0.479 33.027 32.500 0.080 0.000 0.925 172 K HN 0.518 nan 8.250 nan 0.000 0.497 173 T N 1.105 115.723 114.554 0.107 0.000 2.916 173 T HA 0.164 4.515 4.350 0.000 0.000 0.303 173 T C 1.275 176.018 174.700 0.071 0.000 1.025 173 T CA 1.012 63.160 62.100 0.080 0.000 1.142 173 T CB 0.650 69.553 68.868 0.058 0.000 0.947 173 T HN 0.853 nan 8.240 nan 0.000 0.544 174 G N 2.989 111.830 108.800 0.068 0.000 2.225 174 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 174 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 174 G C 0.084 175.034 174.900 0.084 0.000 0.988 174 G CA 0.018 45.155 45.100 0.061 0.000 0.625 174 G HN 0.767 nan 8.290 nan 0.000 0.527 175 D N 1.254 121.730 120.400 0.127 0.000 2.402 175 D HA 0.408 5.049 4.640 0.000 0.000 0.235 175 D C 1.962 178.333 176.300 0.119 0.000 1.226 175 D CA -0.375 53.734 54.000 0.182 0.000 0.918 175 D CB -0.064 40.942 40.800 0.343 0.000 1.043 175 D HN 0.293 nan 8.370 nan 0.000 0.506 176 L N 3.225 124.484 121.223 0.058 0.000 2.362 176 L HA -0.113 4.227 4.340 0.000 0.000 0.219 176 L C 2.368 179.233 176.870 -0.009 0.000 1.134 176 L CA 0.430 55.281 54.840 0.019 0.000 0.807 176 L CB -0.450 41.611 42.059 0.002 0.000 0.927 176 L HN 0.374 nan 8.230 nan 0.000 0.447 177 V N -4.071 115.823 119.914 -0.034 0.000 2.970 177 V HA -0.157 3.964 4.120 0.000 0.000 0.260 177 V C 1.897 177.985 176.094 -0.011 0.000 1.100 177 V CA 1.212 63.474 62.300 -0.064 0.000 1.122 177 V CB -0.716 31.008 31.823 -0.165 0.000 0.721 177 V HN 0.490 nan 8.190 nan 0.000 0.483 178 c N 1.560 120.191 118.600 0.052 0.000 2.618 178 c HA 0.207 4.778 4.570 0.000 0.000 0.264 178 c C 1.946 176.044 174.090 0.014 0.000 1.334 178 c CA 0.857 57.222 56.329 0.059 0.000 1.731 178 c CB -1.352 41.244 42.510 0.143 0.000 1.852 178 c HN 0.815 nan 8.230 nan 0.000 0.566 179 T N -3.338 111.218 114.554 0.004 0.000 3.415 179 T HA 0.485 4.835 4.350 0.000 0.000 0.282 179 T C 1.020 175.707 174.700 -0.022 0.000 1.007 179 T CA 0.747 62.844 62.100 -0.005 0.000 0.958 179 T CB 0.109 68.984 68.868 0.011 0.000 1.171 179 T HN 0.651 nan 8.240 nan 0.000 0.500 180 G N 1.275 110.049 108.800 -0.043 0.000 2.195 180 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 180 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 180 G C 0.302 175.175 174.900 -0.044 0.000 0.984 180 G CA 0.237 45.308 45.100 -0.048 0.000 0.633 180 G HN 1.439 nan 8.290 nan 0.000 0.525 181 S N -0.915 114.760 115.700 -0.042 0.000 2.767 181 S HA 0.822 5.292 4.470 0.000 0.000 0.300 181 S C 0.728 175.293 174.600 -0.059 0.000 1.123 181 S CA -0.402 57.773 58.200 -0.042 0.000 0.992 181 S CB 1.834 65.015 63.200 -0.031 0.000 1.138 181 S HN 0.526 nan 8.310 nan 0.000 0.550 182 L N 0.152 121.340 121.223 -0.057 0.000 2.959 182 L HA 0.453 4.793 4.340 0.000 0.000 0.259 182 L C -0.558 176.266 176.870 -0.078 0.000 1.185 182 L CA -0.157 54.638 54.840 -0.074 0.000 0.998 182 L CB -0.010 42.016 42.059 -0.055 0.000 1.337 182 L HN 0.557 nan 8.230 nan 0.000 0.555 183 I N 0.616 121.148 120.570 -0.062 0.000 2.556 183 I HA 0.020 4.190 4.170 0.000 0.000 0.284 183 I C -0.002 176.072 176.117 -0.072 0.000 1.114 183 I CA 0.023 61.294 61.300 -0.048 0.000 1.418 183 I CB 1.001 38.987 38.000 -0.024 0.000 1.394 183 I HN -0.227 nan 8.210 nan 0.000 0.552 184 V N 6.896 126.780 119.914 -0.050 0.000 2.370 184 V HA 0.646 4.766 4.120 0.000 0.000 0.279 184 V C 0.453 176.571 176.094 0.040 0.000 1.029 184 V CA -0.297 61.983 62.300 -0.033 0.000 0.870 184 V CB 1.037 32.874 31.823 0.023 0.000 0.984 184 V HN 0.888 nan 8.190 nan 0.000 0.451 185 A N 3.916 126.781 122.820 0.076 0.000 2.346 185 A HA 0.886 5.206 4.320 0.000 0.000 0.313 185 A C 1.252 178.906 177.584 0.116 0.000 1.140 185 A CA 0.049 52.133 52.037 0.080 0.000 0.826 185 A CB 1.318 20.354 19.000 0.061 0.000 1.332 185 A HN 1.058 nan 8.150 nan 0.000 0.457 186 A N 0.207 123.071 122.820 0.074 0.000 1.892 186 A HA -0.042 4.279 4.320 0.000 0.000 0.218 186 A C -0.379 177.229 177.584 0.040 0.000 1.188 186 A CA 2.423 54.493 52.037 0.055 0.000 0.631 186 A CB -1.885 17.131 19.000 0.027 0.000 0.822 186 A HN 0.579 nan 8.150 nan 0.000 0.447 187 P HA -0.168 nan 4.420 nan 0.000 0.219 187 P C 1.176 178.436 177.300 -0.066 0.000 1.146 187 P CA 1.612 64.695 63.100 -0.027 0.000 0.808 187 P CB -0.185 31.527 31.700 0.021 0.000 0.779 188 H N -0.676 118.420 119.070 0.044 0.000 2.521 188 H HA 0.035 4.591 4.556 0.000 0.000 0.286 188 H C 1.331 176.822 175.328 0.271 0.000 1.034 188 H CA 1.053 57.255 56.048 0.257 0.000 1.278 188 H CB -0.664 29.265 29.762 0.278 0.000 1.386 188 H HN 0.069 nan 8.280 nan 0.000 0.567 189 L N -0.680 120.583 121.223 0.067 0.000 2.667 189 L HA 0.327 4.667 4.340 0.000 0.000 0.232 189 L C 1.294 178.094 176.870 -0.117 0.000 1.138 189 L CA 0.387 55.236 54.840 0.014 0.000 0.921 189 L CB 0.424 42.524 42.059 0.067 0.000 1.180 189 L HN 0.229 nan 8.230 nan 0.000 0.487 190 A N -1.523 121.144 122.820 -0.256 0.000 2.610 190 A HA 0.239 4.559 4.320 0.000 0.000 0.286 190 A C 0.601 177.970 177.584 -0.358 0.000 1.306 190 A CA -0.247 51.626 52.037 -0.274 0.000 0.942 190 A CB -0.332 18.534 19.000 -0.223 0.000 1.112 190 A HN 0.301 nan 8.150 nan 0.000 0.527 191 Y N -0.773 119.417 120.300 -0.182 0.000 2.490 191 Y HA 0.134 4.684 4.550 0.000 0.000 0.281 191 Y C 2.308 178.005 175.900 -0.339 0.000 1.174 191 Y CA 0.180 58.149 58.100 -0.219 0.000 1.295 191 Y CB -0.319 37.994 38.460 -0.245 0.000 1.062 191 Y HN 0.410 nan 8.280 nan 0.000 0.522 192 G N 1.831 110.507 108.800 -0.206 0.000 2.553 192 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 192 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 192 G C -0.477 174.322 174.900 -0.168 0.000 1.195 192 G CA 1.083 46.054 45.100 -0.215 0.000 0.779 192 G HN 0.283 nan 8.290 nan 0.000 0.577 193 P HA -0.023 nan 4.420 nan 0.000 0.215 193 P C 1.213 178.461 177.300 -0.088 0.000 1.153 193 P CA 1.373 64.422 63.100 -0.085 0.000 0.853 193 P CB -0.011 31.655 31.700 -0.058 0.000 0.788 194 D N -0.482 119.860 120.400 -0.096 0.000 2.123 194 D HA -0.147 4.493 4.640 0.000 0.000 0.196 194 D C 1.984 178.191 176.300 -0.154 0.000 0.992 194 D CA 1.699 55.593 54.000 -0.178 0.000 0.833 194 D CB -0.771 39.873 40.800 -0.260 0.000 0.954 194 D HN 0.075 nan 8.370 nan 0.000 0.455 195 A N 0.447 123.159 122.820 -0.179 0.000 2.015 195 A HA -0.122 4.198 4.320 0.000 0.000 0.219 195 A C 2.094 179.611 177.584 -0.112 0.000 1.163 195 A CA 0.927 52.850 52.037 -0.190 0.000 0.646 195 A CB -0.263 18.452 19.000 -0.475 0.000 0.806 195 A HN 0.128 nan 8.150 nan 0.000 0.448 196 R N -1.345 119.090 120.500 -0.109 0.000 2.240 196 R HA 0.104 4.444 4.340 0.000 0.000 0.203 196 R C 1.634 177.906 176.300 -0.047 0.000 1.011 196 R CA 0.694 56.747 56.100 -0.078 0.000 1.007 196 R CB 0.096 30.351 30.300 -0.076 0.000 0.911 196 R HN 0.520 nan 8.270 nan 0.000 0.468 197 G N 0.482 109.262 108.800 -0.033 0.000 2.573 197 G HA2 0.031 3.991 3.960 0.000 0.000 0.178 197 G HA3 0.031 3.991 3.960 0.000 0.000 0.178 197 G C -1.708 173.218 174.900 0.042 0.000 1.706 197 G CA -0.251 44.849 45.100 -0.001 0.000 0.760 197 G HN -0.080 nan 8.290 nan 0.000 0.778 198 P HA -0.092 nan 4.420 nan 0.000 0.216 198 P C 1.901 179.375 177.300 0.291 0.000 1.150 198 P CA 2.460 65.674 63.100 0.190 0.000 0.843 198 P CB -0.092 31.773 31.700 0.275 0.000 0.787 199 A N 0.833 123.737 122.820 0.140 0.000 1.841 199 A HA -0.056 4.264 4.320 0.000 0.000 0.214 199 A C 0.102 177.853 177.584 0.278 0.000 1.195 199 A CA 1.990 54.185 52.037 0.263 0.000 0.611 199 A CB -2.107 16.982 19.000 0.149 0.000 0.835 199 A HN 0.213 nan 8.150 nan 0.000 0.443 200 P HA -0.176 nan 4.420 nan 0.000 0.215 200 P C 0.995 178.341 177.300 0.077 0.000 1.153 200 P CA 1.535 64.671 63.100 0.061 0.000 0.853 200 P CB -0.212 31.472 31.700 -0.027 0.000 0.788 201 E N -1.149 119.107 120.200 0.093 0.000 2.130 201 E HA -0.208 4.142 4.350 0.000 0.000 0.196 201 E C 1.886 178.567 176.600 0.135 0.000 0.998 201 E CA 0.976 57.425 56.400 0.083 0.000 0.806 201 E CB -0.647 29.111 29.700 0.097 0.000 0.738 201 E HN 0.212 nan 8.360 nan 0.000 0.459 202 F N 0.931 120.935 119.950 0.090 0.000 2.146 202 F HA -0.134 4.394 4.527 0.000 0.000 0.298 202 F C 1.811 177.667 175.800 0.092 0.000 1.096 202 F CA 1.205 59.262 58.000 0.095 0.000 1.275 202 F CB -0.046 39.034 39.000 0.133 0.000 1.008 202 F HN -0.085 nan 8.300 nan 0.000 0.480 203 L N -0.191 121.122 121.223 0.150 0.000 2.056 203 L HA -0.195 4.145 4.340 0.000 0.000 0.207 203 L C 2.430 179.330 176.870 0.049 0.000 1.078 203 L CA 1.283 56.171 54.840 0.080 0.000 0.749 203 L CB -0.694 41.464 42.059 0.165 0.000 0.901 203 L HN 0.151 nan 8.230 nan 0.000 0.433 204 I N -0.126 120.477 120.570 0.056 0.000 2.226 204 I HA -0.302 3.868 4.170 0.000 0.000 0.245 204 I C 2.640 178.770 176.117 0.021 0.000 1.100 204 I CA 1.402 62.739 61.300 0.062 0.000 1.374 204 I CB -0.247 37.651 38.000 -0.170 0.000 1.057 204 I HN 0.301 nan 8.210 nan 0.000 0.413 205 E N 0.993 121.153 120.200 -0.067 0.000 2.051 205 E HA -0.251 4.099 4.350 0.000 0.000 0.192 205 E C 2.077 178.599 176.600 -0.130 0.000 0.991 205 E CA 1.203 57.544 56.400 -0.097 0.000 0.799 205 E CB 0.184 29.813 29.700 -0.119 0.000 0.748 205 E HN 0.172 nan 8.360 nan 0.000 0.449 206 K N 0.199 120.453 120.400 -0.243 0.000 2.148 206 K HA -0.068 4.252 4.320 0.000 0.000 0.204 206 K C 2.120 178.672 176.600 -0.081 0.000 1.050 206 K CA 0.616 56.763 56.287 -0.235 0.000 0.942 206 K CB -0.506 31.763 32.500 -0.385 0.000 0.724 206 K HN 0.114 nan 8.250 nan 0.000 0.446 207 V N 1.153 121.066 119.914 -0.001 0.000 2.295 207 V HA -0.235 3.885 4.120 0.000 0.000 0.246 207 V C 2.390 178.508 176.094 0.041 0.000 1.049 207 V CA 1.711 64.037 62.300 0.043 0.000 1.024 207 V CB -0.358 31.543 31.823 0.129 0.000 0.648 207 V HN 0.287 nan 8.190 nan 0.000 0.447 208 R N -0.024 120.519 120.500 0.071 0.000 2.096 208 R HA -0.081 4.259 4.340 0.000 0.000 0.235 208 R C 2.384 178.686 176.300 0.004 0.000 1.127 208 R CA 1.406 57.535 56.100 0.048 0.000 0.968 208 R CB -0.546 29.782 30.300 0.046 0.000 0.861 208 R HN 0.546 nan 8.270 nan 0.000 0.440 209 A N 0.477 123.284 122.820 -0.021 0.000 1.898 209 A HA -0.082 4.239 4.320 0.000 0.000 0.216 209 A C 2.274 179.840 177.584 -0.030 0.000 1.181 209 A CA 1.194 53.211 52.037 -0.033 0.000 0.620 209 A CB -0.382 18.585 19.000 -0.056 0.000 0.819 209 A HN 0.114 nan 8.150 nan 0.000 0.442 210 V N -0.115 119.779 119.914 -0.033 0.000 2.515 210 V HA -0.179 3.941 4.120 0.000 0.000 0.250 210 V C 2.475 178.555 176.094 -0.023 0.000 1.058 210 V CA 1.987 64.270 62.300 -0.029 0.000 1.064 210 V CB -0.781 31.025 31.823 -0.028 0.000 0.675 210 V HN 0.503 nan 8.190 nan 0.000 0.461 211 R N -0.149 120.340 120.500 -0.018 0.000 2.246 211 R HA 0.204 4.544 4.340 0.000 0.000 0.199 211 R C 1.772 178.064 176.300 -0.013 0.000 0.984 211 R CA 0.671 56.760 56.100 -0.018 0.000 1.015 211 R CB -0.017 30.271 30.300 -0.019 0.000 0.930 211 R HN 0.547 nan 8.270 nan 0.000 0.475 212 G N 1.539 110.332 108.800 -0.011 0.000 2.168 212 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 212 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 212 G C -0.129 174.768 174.900 -0.004 0.000 0.997 212 G CA 0.623 45.717 45.100 -0.009 0.000 0.708 212 G HN 0.465 nan 8.290 nan 0.000 0.520 213 S N -1.701 114.001 115.700 0.003 0.000 2.543 213 S HA 0.903 5.373 4.470 0.000 0.000 0.271 213 S C -0.173 174.443 174.600 0.026 0.000 1.148 213 S CA 0.321 58.527 58.200 0.009 0.000 0.914 213 S CB 2.057 65.261 63.200 0.006 0.000 1.096 213 S HN 1.869 nan 8.310 nan 0.000 0.471 214 A N 0.000 122.834 122.820 0.024 0.000 2.254 214 A HA 0.000 4.320 4.320 0.000 0.000 0.244 214 A CA 0.000 52.058 52.037 0.036 0.000 0.836 214 A CB 0.000 19.007 19.000 0.011 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486