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 1efx_1_E DATA FIRST_RESID 4 DATA SEQUENCE VHRKPSLLAH PGRLVKSEET VILQcWSDVR FEHFLLHREG KFKDTLHLIG DATA SEQUENCE EHHDGVSKAN FSIGPMMQDL AGTYRcYGSV THSPYQLSAP SDPLDIVITG DATA SEQUENCE LYEKPSLSAQ PGPTVLAGES VTLScSSRSS YDMYHLSREG EAHECRFSAG DATA SEQUENCE PKVNGTFQAD FPLGPATHGG TYRcFGSFRD SPYEWSNSSD PLLVSVI 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.158 176.094 0.106 0.000 1.182 4 V CA 0.000 62.370 62.300 0.117 0.000 1.235 4 V CB 0.000 31.864 31.823 0.068 0.000 1.184 5 H N 2.629 121.794 119.070 0.158 0.000 2.505 5 H HA 0.508 5.064 4.556 0.000 0.000 0.358 5 H C 0.455 175.890 175.328 0.179 0.000 1.304 5 H CA 0.071 56.224 56.048 0.175 0.000 1.393 5 H CB 1.667 31.607 29.762 0.297 0.000 1.591 5 H HN 0.909 nan 8.280 nan 0.000 0.595 6 R N 1.341 121.995 120.500 0.257 0.000 2.784 6 R HA 0.005 4.345 4.340 0.000 0.000 0.266 6 R C -0.170 176.280 176.300 0.250 0.000 1.044 6 R CA -0.470 55.739 56.100 0.181 0.000 1.151 6 R CB 0.463 30.834 30.300 0.118 0.000 1.037 6 R HN 0.628 nan 8.270 nan 0.000 0.478 7 K N 4.287 124.774 120.400 0.145 0.000 2.270 7 K HA 0.295 4.615 4.320 0.000 0.000 0.276 7 K C -2.261 174.385 176.600 0.077 0.000 1.023 7 K CA -1.446 54.902 56.287 0.101 0.000 0.955 7 K CB 0.992 33.507 32.500 0.026 0.000 0.975 7 K HN 0.406 nan 8.250 nan 0.000 0.471 8 P HA 0.009 nan 4.420 nan 0.000 0.277 8 P C -0.770 176.393 177.300 -0.228 0.000 1.271 8 P CA -0.631 62.478 63.100 0.014 0.000 0.795 8 P CB 1.156 32.971 31.700 0.191 0.000 1.101 9 S N -0.259 115.109 115.700 -0.554 0.000 2.489 9 S HA 0.535 5.005 4.470 0.000 0.000 0.291 9 S C -0.807 173.506 174.600 -0.477 0.000 1.151 9 S CA -0.600 57.204 58.200 -0.661 0.000 1.082 9 S CB -0.290 62.163 63.200 -1.245 0.000 1.019 9 S HN 0.370 nan 8.310 nan 0.000 0.492 10 L N 6.252 127.335 121.223 -0.233 0.000 2.381 10 L HA 0.734 5.074 4.340 0.000 0.000 0.274 10 L C -1.696 175.156 176.870 -0.031 0.000 0.988 10 L CA -0.275 54.503 54.840 -0.104 0.000 0.824 10 L CB 1.134 43.137 42.059 -0.093 0.000 1.263 10 L HN 0.723 nan 8.230 nan 0.000 0.410 11 L N 3.908 125.162 121.223 0.052 0.000 2.415 11 L HA 0.923 5.263 4.340 0.000 0.000 0.256 11 L C -0.715 176.185 176.870 0.050 0.000 1.010 11 L CA -0.904 53.959 54.840 0.038 0.000 0.826 11 L CB 2.203 44.321 42.059 0.099 0.000 1.405 11 L HN 0.739 nan 8.230 nan 0.000 0.410 12 A N 0.205 122.971 122.820 -0.090 0.000 2.350 12 A HA 0.816 5.136 4.320 0.000 0.000 0.324 12 A C -1.516 175.952 177.584 -0.193 0.000 1.118 12 A CA -0.379 51.626 52.037 -0.054 0.000 0.783 12 A CB 0.791 19.713 19.000 -0.131 0.000 1.236 12 A HN 0.769 nan 8.150 nan 0.000 0.457 13 H N 2.011 121.055 119.070 -0.043 0.000 2.589 13 H HA 0.429 4.985 4.556 -0.000 0.000 0.351 13 H C -2.161 173.142 175.328 -0.042 0.000 1.074 13 H CA -1.647 54.380 56.048 -0.034 0.000 1.203 13 H CB 1.562 31.311 29.762 -0.022 0.000 1.558 13 H HN 0.369 nan 8.280 nan 0.000 0.522 14 P HA 0.020 nan 4.420 nan 0.000 0.216 14 P C 0.242 177.493 177.300 -0.082 0.000 1.153 14 P CA 1.320 64.423 63.100 0.006 0.000 0.848 14 P CB 0.573 32.273 31.700 -0.001 0.000 0.787 15 G N -2.477 106.269 108.800 -0.091 0.000 2.548 15 G HA2 0.230 4.190 3.960 0.000 0.000 0.301 15 G HA3 0.230 4.190 3.960 0.000 0.000 0.301 15 G C 0.064 174.880 174.900 -0.141 0.000 1.349 15 G CA -0.383 44.642 45.100 -0.126 0.000 0.792 15 G HN -0.071 nan 8.290 nan 0.000 0.481 16 R N -0.800 119.607 120.500 -0.155 0.000 2.083 16 R HA 0.031 4.371 4.340 0.000 0.000 0.237 16 R C 0.444 176.600 176.300 -0.240 0.000 1.137 16 R CA 0.922 56.906 56.100 -0.193 0.000 0.951 16 R CB -0.533 29.659 30.300 -0.181 0.000 0.851 16 R HN 0.367 nan 8.270 nan 0.000 0.434 17 L N 2.802 123.881 121.223 -0.239 0.000 2.313 17 L HA 0.240 4.580 4.340 0.000 0.000 0.282 17 L C -0.714 176.049 176.870 -0.179 0.000 1.092 17 L CA -0.601 54.068 54.840 -0.286 0.000 0.831 17 L CB 1.631 43.515 42.059 -0.292 0.000 1.159 17 L HN -0.023 nan 8.230 nan 0.000 0.442 18 V N 3.746 123.553 119.914 -0.178 0.000 2.417 18 V HA 0.282 4.402 4.120 0.000 0.000 0.291 18 V C 0.194 176.241 176.094 -0.079 0.000 1.024 18 V CA -1.070 61.164 62.300 -0.111 0.000 0.861 18 V CB 1.612 33.367 31.823 -0.112 0.000 0.985 18 V HN 0.648 nan 8.190 nan 0.000 0.436 19 K N 2.193 122.573 120.400 -0.035 0.000 2.350 19 K HA 0.260 4.580 4.320 0.000 0.000 0.279 19 K C 0.644 177.234 176.600 -0.018 0.000 1.027 19 K CA 0.036 56.319 56.287 -0.005 0.000 0.969 19 K CB 0.807 33.321 32.500 0.022 0.000 0.954 19 K HN 0.715 nan 8.250 nan 0.000 0.474 20 S N 2.590 118.281 115.700 -0.015 0.000 2.553 20 S HA -0.129 4.341 4.470 0.000 0.000 0.293 20 S C 0.616 175.205 174.600 -0.017 0.000 1.296 20 S CA 0.604 58.789 58.200 -0.024 0.000 1.046 20 S CB 0.082 63.269 63.200 -0.021 0.000 0.810 20 S HN 0.807 nan 8.310 nan 0.000 0.505 21 E N -0.042 120.144 120.200 -0.024 0.000 4.724 21 E HA -0.193 4.157 4.350 0.000 0.000 0.169 21 E C 0.145 176.735 176.600 -0.017 0.000 1.223 21 E CA 1.904 58.293 56.400 -0.018 0.000 2.386 21 E CB -1.673 28.021 29.700 -0.009 0.000 1.790 21 E HN 0.886 nan 8.360 nan 0.000 0.449 22 E N 1.769 121.960 120.200 -0.015 0.000 2.461 22 E HA 0.119 4.469 4.350 0.000 0.000 0.263 22 E C 0.707 177.294 176.600 -0.023 0.000 1.143 22 E CA 1.241 57.632 56.400 -0.015 0.000 0.994 22 E CB 0.300 29.992 29.700 -0.012 0.000 0.973 22 E HN 0.503 nan 8.360 nan 0.000 0.457 23 T N -2.400 112.142 114.554 -0.020 0.000 2.942 23 T HA 0.656 5.006 4.350 0.000 0.000 0.289 23 T C -0.253 174.430 174.700 -0.028 0.000 1.044 23 T CA -0.900 61.187 62.100 -0.023 0.000 1.023 23 T CB 1.803 70.662 68.868 -0.014 0.000 1.123 23 T HN 0.266 nan 8.240 nan 0.000 0.512 24 V N 0.669 120.562 119.914 -0.036 0.000 3.114 24 V HA 0.720 4.840 4.120 0.000 0.000 0.308 24 V C -1.709 174.369 176.094 -0.026 0.000 1.168 24 V CA -1.373 60.904 62.300 -0.040 0.000 1.015 24 V CB 2.013 33.785 31.823 -0.084 0.000 1.050 24 V HN 1.003 nan 8.190 nan 0.000 0.433 25 I N 5.093 125.663 120.570 -0.000 0.000 2.466 25 I HA 0.457 4.627 4.170 0.000 0.000 0.289 25 I C -0.943 175.205 176.117 0.051 0.000 1.026 25 I CA -0.602 60.712 61.300 0.023 0.000 1.078 25 I CB 1.874 39.883 38.000 0.017 0.000 1.249 25 I HN 0.356 nan 8.210 nan 0.000 0.429 26 L N 6.072 127.325 121.223 0.049 0.000 2.296 26 L HA 0.515 4.855 4.340 0.000 0.000 0.286 26 L C -0.342 176.609 176.870 0.136 0.000 1.023 26 L CA -0.500 54.374 54.840 0.057 0.000 0.812 26 L CB 1.582 43.615 42.059 -0.043 0.000 1.223 26 L HN 0.617 nan 8.230 nan 0.000 0.421 27 Q N 2.483 122.361 119.800 0.130 0.000 2.316 27 Q HA 0.445 4.785 4.340 0.000 0.000 0.264 27 Q C -1.627 174.414 176.000 0.068 0.000 0.987 27 Q CA -0.523 55.330 55.803 0.083 0.000 0.852 27 Q CB 2.265 31.051 28.738 0.080 0.000 1.287 27 Q HN 0.715 nan 8.270 nan 0.000 0.448 28 c N 6.200 124.728 118.600 -0.120 0.000 2.322 28 c HA 0.748 5.318 4.570 0.000 0.000 0.324 28 c C -0.877 172.911 174.090 -0.504 0.000 1.284 28 c CA -0.580 55.566 56.329 -0.306 0.000 1.606 28 c CB -0.143 42.187 42.510 -0.301 0.000 2.251 28 c HN 0.881 nan 8.230 nan 0.000 0.502 29 W N 1.982 123.173 121.300 -0.181 0.000 3.075 29 W HA 0.793 5.453 4.660 -0.000 0.000 0.334 29 W C -0.997 175.674 176.519 0.253 0.000 1.243 29 W CA -0.731 56.631 57.345 0.028 0.000 1.170 29 W CB 1.163 30.606 29.460 -0.027 0.000 1.452 29 W HN 0.581 nan 8.180 nan 0.000 0.572 30 S N -0.368 115.739 115.700 0.678 0.000 2.595 30 S HA 0.154 4.624 4.470 0.000 0.000 0.270 30 S C 0.054 174.893 174.600 0.398 0.000 1.145 30 S CA -0.293 58.181 58.200 0.457 0.000 0.825 30 S CB 1.249 64.667 63.200 0.364 0.000 1.107 30 S HN 0.486 nan 8.310 nan 0.000 0.461 31 D N 0.807 121.363 120.400 0.260 0.000 2.219 31 D HA 0.001 4.641 4.640 0.000 0.000 0.205 31 D C 0.802 177.099 176.300 -0.005 0.000 0.970 31 D CA 1.080 55.158 54.000 0.129 0.000 0.851 31 D CB -0.200 40.660 40.800 0.100 0.000 0.943 31 D HN 0.338 nan 8.370 nan 0.000 0.488 32 V N 1.812 121.671 119.914 -0.093 0.000 2.655 32 V HA -0.032 4.088 4.120 0.000 0.000 0.300 32 V C 1.261 177.104 176.094 -0.419 0.000 1.044 32 V CA -0.088 61.997 62.300 -0.358 0.000 1.095 32 V CB 1.037 32.416 31.823 -0.741 0.000 0.952 32 V HN 0.016 nan 8.190 nan 0.000 0.485 33 R N 3.664 123.917 120.500 -0.412 0.000 4.576 33 R HA 0.149 4.489 4.340 0.000 0.000 0.185 33 R C -0.707 175.397 176.300 -0.327 0.000 1.837 33 R CA -0.320 55.534 56.100 -0.411 0.000 1.520 33 R CB -0.550 29.508 30.300 -0.403 0.000 1.403 33 R HN 0.528 nan 8.270 nan 0.000 0.831 34 F N 1.063 120.884 119.950 -0.214 0.000 2.538 34 F HA 0.010 4.537 4.527 0.000 0.000 0.371 34 F C 1.609 177.308 175.800 -0.170 0.000 1.087 34 F CA 0.091 57.911 58.000 -0.300 0.000 1.250 34 F CB 0.873 39.509 39.000 -0.606 0.000 1.110 34 F HN 0.264 nan 8.300 nan 0.000 0.570 35 E N 2.046 122.245 120.200 -0.002 0.000 2.358 35 E HA -0.060 4.290 4.350 0.000 0.000 0.195 35 E C 0.082 176.341 176.600 -0.568 0.000 1.010 35 E CA 0.865 57.123 56.400 -0.238 0.000 0.856 35 E CB 0.072 29.526 29.700 -0.411 0.000 0.795 35 E HN 0.533 nan 8.360 nan 0.000 0.504 36 H N -1.302 117.801 119.070 0.055 0.000 2.961 36 H HA 0.355 4.911 4.556 -0.000 0.000 0.371 36 H C -1.085 174.134 175.328 -0.181 0.000 1.190 36 H CA -0.664 55.425 56.048 0.068 0.000 1.138 36 H CB 0.923 30.884 29.762 0.332 0.000 1.816 36 H HN -0.160 nan 8.280 nan 0.000 0.551 37 F N 1.682 121.753 119.950 0.201 0.000 2.529 37 F HA 0.314 4.841 4.527 0.000 0.000 0.320 37 F C -0.656 175.322 175.800 0.297 0.000 1.118 37 F CA -0.755 57.359 58.000 0.191 0.000 0.915 37 F CB 1.585 40.716 39.000 0.219 0.000 1.161 37 F HN 0.137 nan 8.300 nan 0.000 0.445 38 L N 5.023 126.456 121.223 0.350 0.000 2.325 38 L HA 0.470 4.810 4.340 0.000 0.000 0.281 38 L C -0.612 176.309 176.870 0.084 0.000 1.004 38 L CA -0.531 54.427 54.840 0.198 0.000 0.823 38 L CB 1.555 43.648 42.059 0.056 0.000 1.236 38 L HN 0.576 nan 8.230 nan 0.000 0.415 39 L N 3.896 124.955 121.223 -0.274 0.000 2.287 39 L HA 0.442 4.782 4.340 0.000 0.000 0.287 39 L C -1.075 175.685 176.870 -0.182 0.000 1.022 39 L CA -0.558 54.023 54.840 -0.432 0.000 0.814 39 L CB 1.371 42.711 42.059 -1.200 0.000 1.217 39 L HN 0.679 nan 8.230 nan 0.000 0.420 40 H N 4.683 123.656 119.070 -0.162 0.000 2.529 40 H HA 0.449 5.005 4.556 0.000 0.000 0.348 40 H C -0.993 174.155 175.328 -0.299 0.000 1.079 40 H CA -0.645 55.307 56.048 -0.159 0.000 1.198 40 H CB 1.360 31.127 29.762 0.008 0.000 1.521 40 H HN 0.578 nan 8.280 nan 0.000 0.514 41 R N 3.848 123.722 120.500 -1.042 0.000 2.460 41 R HA 0.273 4.613 4.340 0.000 0.000 0.303 41 R C -0.854 174.875 176.300 -0.951 0.000 0.968 41 R CA -0.702 54.762 56.100 -1.061 0.000 0.889 41 R CB 0.886 30.466 30.300 -1.200 0.000 1.123 41 R HN 0.878 nan 8.270 nan 0.000 0.455 42 E N 2.990 122.881 120.200 -0.516 0.000 2.244 42 E HA 0.734 5.084 4.350 0.000 0.000 0.266 42 E C -0.334 176.126 176.600 -0.232 0.000 0.914 42 E CA -0.907 55.341 56.400 -0.254 0.000 0.794 42 E CB 2.165 31.861 29.700 -0.007 0.000 1.210 42 E HN 0.808 nan 8.360 nan 0.000 0.414 43 G N 1.677 110.383 108.800 -0.157 0.000 2.291 43 G HA2 -0.175 3.785 3.960 0.000 0.000 0.249 43 G HA3 -0.175 3.785 3.960 0.000 0.000 0.249 43 G C 0.008 174.817 174.900 -0.152 0.000 1.340 43 G CA -0.148 44.864 45.100 -0.146 0.000 1.017 43 G HN 0.548 nan 8.290 nan 0.000 0.470 44 K N -0.691 119.604 120.400 -0.175 0.000 2.025 44 K HA 0.127 4.447 4.320 0.000 0.000 0.207 44 K C 0.941 177.232 176.600 -0.515 0.000 1.049 44 K CA 1.472 57.548 56.287 -0.353 0.000 0.933 44 K CB -0.209 32.032 32.500 -0.433 0.000 0.714 44 K HN 0.240 nan 8.250 nan 0.000 0.438 45 F N 3.204 123.083 119.950 -0.119 0.000 2.894 45 F HA 0.179 4.706 4.527 0.000 0.000 0.310 45 F C -0.192 175.495 175.800 -0.188 0.000 1.204 45 F CA -0.790 57.134 58.000 -0.127 0.000 1.290 45 F CB -0.017 38.915 39.000 -0.113 0.000 1.317 45 F HN -0.054 nan 8.300 nan 0.000 0.545 46 K N -0.676 119.654 120.400 -0.117 0.000 2.455 46 K HA 0.250 4.570 4.320 0.000 0.000 0.269 46 K C -0.596 175.887 176.600 -0.196 0.000 0.972 46 K CA -0.098 56.058 56.287 -0.218 0.000 0.938 46 K CB 0.610 33.035 32.500 -0.126 0.000 0.931 46 K HN 0.206 nan 8.250 nan 0.000 0.507 47 D N -1.013 119.177 120.400 -0.351 0.000 2.755 47 D HA 0.328 4.968 4.640 0.000 0.000 0.277 47 D C -1.830 174.343 176.300 -0.212 0.000 1.261 47 D CA -0.352 53.525 54.000 -0.205 0.000 0.759 47 D CB 2.095 42.794 40.800 -0.167 0.000 1.279 47 D HN 0.612 nan 8.370 nan 0.000 0.420 48 T N 1.310 115.829 114.554 -0.059 0.000 3.011 48 T HA 0.532 4.882 4.350 0.000 0.000 0.303 48 T C -1.243 173.445 174.700 -0.020 0.000 0.997 48 T CA -0.436 61.659 62.100 -0.008 0.000 1.007 48 T CB 0.764 69.682 68.868 0.083 0.000 1.017 48 T HN 0.184 nan 8.240 nan 0.000 0.443 49 L N 3.613 124.789 121.223 -0.078 0.000 2.282 49 L HA 0.513 4.853 4.340 0.000 0.000 0.288 49 L C 0.193 177.168 176.870 0.175 0.000 1.033 49 L CA -0.600 54.253 54.840 0.023 0.000 0.807 49 L CB 0.801 42.839 42.059 -0.036 0.000 1.209 49 L HN 0.676 nan 8.230 nan 0.000 0.423 50 H N 3.416 122.607 119.070 0.201 0.000 2.505 50 H HA 0.834 5.390 4.556 -0.000 0.000 0.355 50 H C -1.275 174.286 175.328 0.389 0.000 1.179 50 H CA -0.416 55.783 56.048 0.251 0.000 1.343 50 H CB 1.243 31.084 29.762 0.131 0.000 1.501 50 H HN 0.440 nan 8.280 nan 0.000 0.569 51 L N 3.359 124.122 121.223 -0.767 0.000 2.781 51 L HA 0.238 4.578 4.340 0.000 0.000 0.256 51 L C -1.580 175.102 176.870 -0.313 0.000 0.930 51 L CA -0.315 54.263 54.840 -0.436 0.000 0.967 51 L CB 0.968 42.797 42.059 -0.383 0.000 1.551 51 L HN 0.630 nan 8.230 nan 0.000 0.445 52 I N 2.655 123.152 120.570 -0.121 0.000 2.696 52 I HA 0.515 4.685 4.170 0.000 0.000 0.284 52 I C 1.303 177.458 176.117 0.064 0.000 1.129 52 I CA 0.479 61.813 61.300 0.057 0.000 1.410 52 I CB 0.776 38.819 38.000 0.071 0.000 1.399 52 I HN 0.696 nan 8.210 nan 0.000 0.579 53 G N 3.500 112.363 108.800 0.106 0.000 2.444 53 G HA2 0.349 4.309 3.960 0.000 0.000 0.268 53 G HA3 0.349 4.309 3.960 0.000 0.000 0.268 53 G C -0.391 174.527 174.900 0.031 0.000 1.203 53 G CA -0.487 44.767 45.100 0.256 0.000 0.835 53 G HN 0.518 nan 8.290 nan 0.000 0.543 54 E N 1.421 121.694 120.200 0.120 0.000 2.035 54 E HA 0.173 4.523 4.350 0.000 0.000 0.271 54 E C -0.199 176.487 176.600 0.144 0.000 0.953 54 E CA -0.147 56.304 56.400 0.085 0.000 0.777 54 E CB 0.549 30.318 29.700 0.115 0.000 1.104 54 E HN 0.591 nan 8.360 nan 0.000 0.408 55 H N 2.590 121.710 119.070 0.084 0.000 2.487 55 H HA 0.455 5.011 4.556 0.000 0.000 0.333 55 H C -0.201 175.169 175.328 0.069 0.000 1.114 55 H CA -0.692 55.361 56.048 0.008 0.000 1.310 55 H CB 0.784 30.571 29.762 0.042 0.000 1.462 55 H HN 0.625 nan 8.280 nan 0.000 0.516 56 H N -0.930 118.228 119.070 0.146 0.000 2.809 56 H HA 0.008 4.564 4.556 0.000 0.000 0.248 56 H C -1.276 174.068 175.328 0.027 0.000 1.247 56 H CA -0.748 55.338 56.048 0.064 0.000 1.716 56 H CB -0.433 29.352 29.762 0.039 0.000 1.794 56 H HN 0.710 nan 8.280 nan 0.000 0.476 57 D N 1.622 122.101 120.400 0.132 0.000 2.800 57 D HA -0.154 4.486 4.640 0.000 0.000 0.232 57 D C 1.474 177.764 176.300 -0.018 0.000 1.137 57 D CA 2.467 56.503 54.000 0.060 0.000 0.718 57 D CB -1.563 39.299 40.800 0.103 0.000 1.084 57 D HN 1.815 nan 8.370 nan 0.000 0.432 58 G N -1.974 106.817 108.800 -0.015 0.000 2.228 58 G HA2 -0.364 3.596 3.960 0.000 0.000 0.270 58 G HA3 -0.364 3.596 3.960 0.000 0.000 0.270 58 G C 0.499 175.376 174.900 -0.037 0.000 0.976 58 G CA 0.824 45.908 45.100 -0.027 0.000 0.636 58 G HN 0.617 nan 8.290 nan 0.000 0.542 59 V N 0.050 119.919 119.914 -0.074 0.000 2.881 59 V HA 0.777 4.897 4.120 0.000 0.000 0.316 59 V C 0.218 176.295 176.094 -0.030 0.000 1.070 59 V CA -0.271 62.008 62.300 -0.035 0.000 0.976 59 V CB 2.102 33.862 31.823 -0.104 0.000 1.038 59 V HN 0.275 nan 8.190 nan 0.000 0.446 60 S N 2.402 118.192 115.700 0.150 0.000 2.707 60 S HA 0.558 5.028 4.470 0.000 0.000 0.312 60 S C -0.518 174.344 174.600 0.436 0.000 1.116 60 S CA -0.838 57.550 58.200 0.313 0.000 1.078 60 S CB 0.884 64.295 63.200 0.352 0.000 0.997 60 S HN 0.656 nan 8.310 nan 0.000 0.477 61 K N 1.461 121.990 120.400 0.214 0.000 2.316 61 K HA 0.931 5.251 4.320 0.000 0.000 0.234 61 K C -0.908 175.600 176.600 -0.154 0.000 1.054 61 K CA -1.231 55.055 56.287 -0.002 0.000 0.879 61 K CB 1.779 34.248 32.500 -0.052 0.000 1.252 61 K HN 0.586 nan 8.250 nan 0.000 0.471 62 A N 1.494 124.066 122.820 -0.414 0.000 2.521 62 A HA 0.337 4.657 4.320 0.000 0.000 0.298 62 A C -1.855 175.429 177.584 -0.499 0.000 1.044 62 A CA -0.917 50.840 52.037 -0.467 0.000 0.911 62 A CB 0.457 19.103 19.000 -0.590 0.000 1.376 62 A HN 0.729 nan 8.150 nan 0.000 0.392 63 N N 1.262 119.730 118.700 -0.385 0.000 2.439 63 N HA 0.598 5.338 4.740 0.000 0.000 0.249 63 N C -1.242 174.087 175.510 -0.302 0.000 1.003 63 N CA 0.072 52.966 53.050 -0.261 0.000 0.942 63 N CB 0.543 38.938 38.487 -0.153 0.000 1.115 63 N HN 0.466 nan 8.380 nan 0.000 0.505 64 F N 0.762 120.679 119.950 -0.056 0.000 2.411 64 F HA 0.257 4.784 4.527 -0.000 0.000 0.355 64 F C 1.081 176.864 175.800 -0.029 0.000 1.117 64 F CA -0.621 57.362 58.000 -0.029 0.000 1.139 64 F CB 1.156 40.149 39.000 -0.011 0.000 1.120 64 F HN 0.256 nan 8.300 nan 0.000 0.493 65 S N 5.379 121.171 115.700 0.153 0.000 2.404 65 S HA 0.417 4.887 4.470 0.000 0.000 0.309 65 S C -0.287 174.362 174.600 0.082 0.000 1.076 65 S CA -0.790 57.457 58.200 0.078 0.000 1.095 65 S CB -0.284 62.939 63.200 0.037 0.000 0.972 65 S HN 0.372 nan 8.310 nan 0.000 0.484 66 I N 5.717 126.314 120.570 0.045 0.000 2.389 66 I HA 0.179 4.349 4.170 0.000 0.000 0.295 66 I C 1.659 177.781 176.117 0.009 0.000 1.117 66 I CA 0.016 61.333 61.300 0.027 0.000 1.317 66 I CB -0.392 37.585 38.000 -0.037 0.000 1.431 66 I HN 0.781 nan 8.210 nan 0.000 0.521 67 G N 9.679 118.490 108.800 0.019 0.000 2.777 67 G HA2 -0.034 3.926 3.960 0.000 0.000 0.286 67 G HA3 -0.034 3.926 3.960 0.000 0.000 0.286 67 G C -2.000 172.893 174.900 -0.011 0.000 1.283 67 G CA -0.585 44.517 45.100 0.005 0.000 1.060 67 G HN 0.571 nan 8.290 nan 0.000 0.641 68 P HA -0.062 nan 4.420 nan 0.000 0.235 68 P C 0.205 177.486 177.300 -0.031 0.000 1.080 68 P CA -0.001 63.087 63.100 -0.021 0.000 1.096 68 P CB -0.090 31.599 31.700 -0.019 0.000 1.085 69 M N 6.070 125.649 119.600 -0.035 0.000 2.226 69 M HA 0.055 4.535 4.480 0.000 0.000 0.352 69 M C 0.113 176.382 176.300 -0.053 0.000 1.226 69 M CA 1.390 56.663 55.300 -0.047 0.000 0.943 69 M CB -0.620 31.947 32.600 -0.054 0.000 1.805 69 M HN 0.476 nan 8.290 nan 0.000 0.465 70 M N 2.348 121.909 119.600 -0.066 0.000 2.822 70 M HA 0.242 4.722 4.480 0.000 0.000 0.275 70 M C 0.069 176.309 176.300 -0.101 0.000 1.084 70 M CA -1.045 54.208 55.300 -0.078 0.000 0.814 70 M CB 0.909 33.462 32.600 -0.078 0.000 1.693 70 M HN 0.577 nan 8.290 nan 0.000 0.531 71 Q N 1.486 121.226 119.800 -0.101 0.000 2.440 71 Q HA -0.297 4.043 4.340 0.000 0.000 0.228 71 Q C 1.144 177.050 176.000 -0.158 0.000 1.100 71 Q CA 3.103 58.840 55.803 -0.110 0.000 0.991 71 Q CB -1.166 27.495 28.738 -0.128 0.000 1.027 71 Q HN 0.948 nan 8.270 nan 0.000 0.528 72 D N 0.345 120.565 120.400 -0.300 0.000 2.106 72 D HA -0.157 4.483 4.640 0.000 0.000 0.191 72 D C 2.227 178.418 176.300 -0.182 0.000 0.997 72 D CA 1.295 55.044 54.000 -0.420 0.000 0.834 72 D CB -0.429 40.025 40.800 -0.577 0.000 0.956 72 D HN 0.311 nan 8.370 nan 0.000 0.448 73 L N 0.876 122.027 121.223 -0.120 0.000 2.127 73 L HA -0.073 4.267 4.340 0.000 0.000 0.211 73 L C 1.440 178.335 176.870 0.041 0.000 1.089 73 L CA 0.262 55.088 54.840 -0.023 0.000 0.757 73 L CB -0.608 41.448 42.059 -0.005 0.000 0.899 73 L HN -0.086 nan 8.230 nan 0.000 0.434 74 A N -0.011 122.797 122.820 -0.020 0.000 2.462 74 A HA 0.492 4.812 4.320 0.000 0.000 0.243 74 A C 0.650 178.179 177.584 -0.092 0.000 1.076 74 A CA 0.711 52.738 52.037 -0.017 0.000 0.773 74 A CB 0.160 19.132 19.000 -0.046 0.000 1.010 74 A HN 0.403 nan 8.150 nan 0.000 0.493 75 G N -0.120 108.610 108.800 -0.117 0.000 2.356 75 G HA2 0.400 4.360 3.960 0.000 0.000 0.266 75 G HA3 0.400 4.360 3.960 0.000 0.000 0.266 75 G C -0.676 174.100 174.900 -0.207 0.000 1.312 75 G CA -0.106 44.682 45.100 -0.519 0.000 0.922 75 G HN 0.943 nan 8.290 nan 0.000 0.480 76 T N 1.304 115.690 114.554 -0.280 0.000 2.749 76 T HA 0.621 4.971 4.350 0.000 0.000 0.287 76 T C -0.883 173.798 174.700 -0.032 0.000 0.970 76 T CA 0.227 62.326 62.100 -0.002 0.000 0.980 76 T CB 0.404 69.285 68.868 0.022 0.000 0.924 76 T HN 0.358 nan 8.240 nan 0.000 0.456 77 Y N 2.346 122.574 120.300 -0.120 0.000 2.457 77 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 77 Y C 0.916 176.746 175.900 -0.116 0.000 1.119 77 Y CA -1.351 56.669 58.100 -0.134 0.000 1.143 77 Y CB 1.596 39.965 38.460 -0.152 0.000 1.230 77 Y HN 0.380 nan 8.280 nan 0.000 0.469 78 R N 1.004 121.508 120.500 0.008 0.000 2.594 78 R HA 0.590 4.930 4.340 0.000 0.000 0.265 78 R C -1.772 174.340 176.300 -0.313 0.000 1.070 78 R CA -0.723 55.283 56.100 -0.157 0.000 0.909 78 R CB 1.189 31.388 30.300 -0.168 0.000 1.243 78 R HN 0.849 nan 8.270 nan 0.000 0.455 79 c N -0.383 117.951 118.600 -0.443 0.000 2.771 79 c HA 0.887 5.457 4.570 0.000 0.000 0.333 79 c C -0.894 172.783 174.090 -0.688 0.000 1.267 79 c CA -1.028 55.060 56.329 -0.402 0.000 1.721 79 c CB 0.693 43.175 42.510 -0.047 0.000 2.222 79 c HN 0.833 nan 8.230 nan 0.000 0.485 80 Y N -0.603 119.685 120.300 -0.022 0.000 2.615 80 Y HA 0.765 5.315 4.550 0.000 0.000 0.341 80 Y C 0.543 176.233 175.900 -0.350 0.000 1.089 80 Y CA -0.220 57.776 58.100 -0.173 0.000 1.049 80 Y CB 2.019 40.375 38.460 -0.172 0.000 1.296 80 Y HN 1.135 nan 8.280 nan 0.000 0.470 81 G N 0.022 108.359 108.800 -0.772 0.000 2.714 81 G HA2 0.660 4.620 3.960 0.000 0.000 0.292 81 G HA3 0.660 4.620 3.960 0.000 0.000 0.292 81 G C -1.336 173.021 174.900 -0.906 0.000 1.308 81 G CA -0.921 43.300 45.100 -1.465 0.000 0.964 81 G HN 0.919 nan 8.290 nan 0.000 0.484 82 S N -1.356 114.171 115.700 -0.287 0.000 2.548 82 S HA 0.336 4.806 4.470 0.000 0.000 0.278 82 S C 0.082 174.853 174.600 0.285 0.000 1.150 82 S CA -0.429 57.876 58.200 0.174 0.000 0.907 82 S CB 1.558 64.912 63.200 0.258 0.000 1.108 82 S HN 0.615 nan 8.310 nan 0.000 0.459 83 V N 1.921 121.961 119.914 0.210 0.000 2.488 83 V HA 0.052 4.172 4.120 0.000 0.000 0.246 83 V C 1.804 177.987 176.094 0.149 0.000 1.046 83 V CA 1.915 64.274 62.300 0.099 0.000 1.053 83 V CB -0.852 30.965 31.823 -0.010 0.000 0.679 83 V HN 1.070 nan 8.190 nan 0.000 0.458 84 T N -2.447 112.214 114.554 0.178 0.000 2.816 84 T HA 0.336 4.686 4.350 0.000 0.000 0.282 84 T C 0.004 174.805 174.700 0.169 0.000 0.993 84 T CA -0.245 61.955 62.100 0.165 0.000 0.994 84 T CB 1.591 70.522 68.868 0.105 0.000 1.025 84 T HN 0.351 nan 8.240 nan 0.000 0.529 85 H N -0.667 118.379 119.070 -0.040 0.000 3.348 85 H HA 0.470 5.026 4.556 0.000 0.000 0.199 85 H C 1.996 177.048 175.328 -0.461 0.000 1.596 85 H CA 0.853 56.742 56.048 -0.264 0.000 1.703 85 H CB 0.680 30.380 29.762 -0.103 0.000 1.296 85 H HN 0.908 nan 8.280 nan 0.000 0.970 86 S N -0.509 115.051 115.700 -0.233 0.000 2.521 86 S HA -0.286 4.184 4.470 0.000 0.000 0.517 86 S C -0.861 173.596 174.600 -0.239 0.000 0.973 86 S CA 2.584 60.654 58.200 -0.216 0.000 3.182 86 S CB -1.882 61.285 63.200 -0.056 0.000 2.244 86 S HN 0.693 nan 8.310 nan 0.000 0.529 87 P HA 0.276 nan 4.420 nan 0.000 0.236 87 P C -0.380 176.971 177.300 0.085 0.000 1.177 87 P CA 0.384 63.477 63.100 -0.011 0.000 0.773 87 P CB -0.162 31.543 31.700 0.009 0.000 0.878 88 Y N -0.803 119.490 120.300 -0.012 0.000 2.546 88 Y HA -0.231 4.319 4.550 0.000 0.000 0.035 88 Y C 0.465 176.368 175.900 0.005 0.000 1.737 88 Y CA 0.280 58.373 58.100 -0.012 0.000 1.389 88 Y CB -1.781 36.641 38.460 -0.064 0.000 2.036 88 Y HN 0.151 nan 8.280 nan 0.000 0.261 89 Q N 3.508 123.434 119.800 0.211 0.000 2.788 89 Q HA 0.296 4.636 4.340 0.000 0.000 0.278 89 Q C -0.560 175.519 176.000 0.131 0.000 1.126 89 Q CA -0.882 55.010 55.803 0.149 0.000 1.017 89 Q CB 0.555 29.387 28.738 0.158 0.000 1.219 89 Q HN 0.313 nan 8.270 nan 0.000 0.503 90 L N 1.666 122.919 121.223 0.049 0.000 2.605 90 L HA -0.081 4.259 4.340 0.000 0.000 0.296 90 L C 1.188 178.086 176.870 0.046 0.000 1.255 90 L CA 1.128 55.944 54.840 -0.041 0.000 0.879 90 L CB -0.329 41.586 42.059 -0.240 0.000 1.124 90 L HN 0.537 nan 8.230 nan 0.000 0.507 91 S N 2.219 117.962 115.700 0.071 0.000 2.694 91 S HA 0.712 5.182 4.470 0.000 0.000 0.278 91 S C 0.165 174.900 174.600 0.225 0.000 1.152 91 S CA -0.449 57.866 58.200 0.191 0.000 1.010 91 S CB 1.220 64.504 63.200 0.140 0.000 1.104 91 S HN 0.805 nan 8.310 nan 0.000 0.547 92 A N 1.864 124.811 122.820 0.212 0.000 2.425 92 A HA 0.528 4.848 4.320 0.000 0.000 0.242 92 A C -2.190 175.516 177.584 0.203 0.000 1.077 92 A CA -1.557 50.590 52.037 0.184 0.000 0.781 92 A CB -0.765 18.307 19.000 0.121 0.000 1.020 92 A HN 0.728 nan 8.150 nan 0.000 0.494 93 P HA 0.099 nan 4.420 nan 0.000 0.271 93 P C 0.212 177.411 177.300 -0.168 0.000 1.216 93 P CA 0.092 63.141 63.100 -0.086 0.000 0.771 93 P CB 0.765 32.524 31.700 0.099 0.000 0.864 94 S N 2.436 117.947 115.700 -0.315 0.000 2.587 94 S HA 0.071 4.541 4.470 0.000 0.000 0.260 94 S C 0.180 174.699 174.600 -0.136 0.000 1.353 94 S CA -0.350 57.735 58.200 -0.193 0.000 0.995 94 S CB -0.138 62.935 63.200 -0.212 0.000 0.912 94 S HN 0.351 nan 8.310 nan 0.000 0.568 95 D N 2.177 122.520 120.400 -0.096 0.000 2.382 95 D HA 0.349 4.989 4.640 0.000 0.000 0.240 95 D C -2.303 173.966 176.300 -0.051 0.000 1.146 95 D CA -1.054 52.911 54.000 -0.058 0.000 0.897 95 D CB -0.186 40.588 40.800 -0.044 0.000 1.197 95 D HN 0.372 nan 8.370 nan 0.000 0.432 96 P HA 0.111 nan 4.420 nan 0.000 0.265 96 P C -0.668 176.635 177.300 0.005 0.000 1.193 96 P CA -0.147 62.956 63.100 0.004 0.000 0.765 96 P CB 0.446 32.161 31.700 0.025 0.000 0.823 97 L N 3.782 125.018 121.223 0.023 0.000 2.427 97 L HA 0.337 4.677 4.340 0.000 0.000 0.264 97 L C -1.071 175.821 176.870 0.036 0.000 0.989 97 L CA -0.414 54.426 54.840 -0.001 0.000 0.865 97 L CB 0.931 42.965 42.059 -0.042 0.000 1.209 97 L HN 0.139 nan 8.230 nan 0.000 0.430 98 D N 5.869 126.289 120.400 0.033 0.000 2.383 98 D HA 0.233 4.873 4.640 0.000 0.000 0.245 98 D C 0.083 176.364 176.300 -0.032 0.000 1.263 98 D CA 0.170 54.224 54.000 0.091 0.000 0.936 98 D CB 0.535 41.385 40.800 0.083 0.000 1.053 98 D HN 0.242 nan 8.370 nan 0.000 0.507 99 I N 3.699 124.253 120.570 -0.027 0.000 2.311 99 I HA 0.064 4.234 4.170 0.000 0.000 0.297 99 I C 0.219 176.249 176.117 -0.145 0.000 1.131 99 I CA -0.292 60.909 61.300 -0.165 0.000 1.289 99 I CB -0.038 37.781 38.000 -0.302 0.000 1.446 99 I HN 0.021 nan 8.210 nan 0.000 0.524 100 V N 7.694 127.425 119.914 -0.305 0.000 2.607 100 V HA 0.334 4.454 4.120 0.000 0.000 0.289 100 V C 0.353 176.232 176.094 -0.360 0.000 1.053 100 V CA -0.606 61.420 62.300 -0.455 0.000 0.996 100 V CB 2.510 33.696 31.823 -1.062 0.000 0.995 100 V HN 0.521 nan 8.190 nan 0.000 0.476 101 I N 4.761 125.172 120.570 -0.264 0.000 2.354 101 I HA 0.597 4.767 4.170 0.000 0.000 0.292 101 I C 0.335 176.370 176.117 -0.136 0.000 0.989 101 I CA 0.090 61.290 61.300 -0.166 0.000 1.188 101 I CB 1.563 39.503 38.000 -0.100 0.000 1.342 101 I HN 0.899 nan 8.210 nan 0.000 0.457 102 T N 1.848 116.350 114.554 -0.088 0.000 2.910 102 T HA 0.710 5.060 4.350 0.000 0.000 0.287 102 T C 0.525 175.265 174.700 0.065 0.000 1.050 102 T CA -0.105 62.008 62.100 0.022 0.000 1.011 102 T CB 1.608 70.500 68.868 0.041 0.000 1.195 102 T HN 1.169 nan 8.240 nan 0.000 0.540 103 G N -0.019 108.867 108.800 0.144 0.000 2.142 103 G HA2 -0.153 3.807 3.960 0.000 0.000 0.225 103 G HA3 -0.153 3.807 3.960 0.000 0.000 0.225 103 G C 0.315 175.242 174.900 0.045 0.000 1.015 103 G CA 0.160 45.330 45.100 0.117 0.000 0.716 103 G HN 0.805 nan 8.290 nan 0.000 0.508 104 L N -1.153 120.052 121.223 -0.029 0.000 2.728 104 L HA 0.435 4.775 4.340 0.000 0.000 0.238 104 L C 0.162 176.832 176.870 -0.333 0.000 1.143 104 L CA 0.015 54.718 54.840 -0.228 0.000 0.937 104 L CB 0.126 41.938 42.059 -0.412 0.000 1.225 104 L HN 0.241 nan 8.230 nan 0.000 0.507 105 Y N -0.846 119.586 120.300 0.220 0.000 2.597 105 Y HA 0.230 4.780 4.550 -0.000 0.000 0.340 105 Y C 0.258 176.327 175.900 0.282 0.000 1.097 105 Y CA -1.962 56.316 58.100 0.297 0.000 1.037 105 Y CB 0.988 39.703 38.460 0.426 0.000 1.305 105 Y HN -0.091 nan 8.280 nan 0.000 0.463 106 E N 2.193 122.690 120.200 0.495 0.000 2.534 106 E HA -0.034 4.316 4.350 0.000 0.000 0.264 106 E C -0.848 175.952 176.600 0.334 0.000 0.981 106 E CA -0.014 56.586 56.400 0.333 0.000 0.948 106 E CB 0.539 30.395 29.700 0.261 0.000 0.934 106 E HN 0.491 nan 8.360 nan 0.000 0.459 107 K N 5.316 125.840 120.400 0.207 0.000 2.401 107 K HA 0.150 4.470 4.320 0.000 0.000 0.278 107 K C -1.944 174.746 176.600 0.149 0.000 1.018 107 K CA -1.015 55.357 56.287 0.141 0.000 0.981 107 K CB 0.507 33.050 32.500 0.072 0.000 0.933 107 K HN 0.448 nan 8.250 nan 0.000 0.477 108 P HA 0.169 nan 4.420 nan 0.000 0.287 108 P C -0.868 176.426 177.300 -0.010 0.000 1.296 108 P CA -0.738 62.426 63.100 0.108 0.000 0.811 108 P CB 1.079 32.846 31.700 0.112 0.000 1.211 109 S N -0.096 115.577 115.700 -0.045 0.000 2.451 109 S HA 0.473 4.943 4.470 0.000 0.000 0.301 109 S C -0.391 174.135 174.600 -0.123 0.000 1.116 109 S CA -0.357 57.801 58.200 -0.070 0.000 1.093 109 S CB 0.179 63.350 63.200 -0.048 0.000 1.017 109 S HN 0.323 nan 8.310 nan 0.000 0.482 110 L N 4.103 125.253 121.223 -0.123 0.000 2.322 110 L HA 0.741 5.081 4.340 0.000 0.000 0.281 110 L C -0.257 176.540 176.870 -0.121 0.000 1.014 110 L CA 0.098 54.849 54.840 -0.148 0.000 0.815 110 L CB 1.392 43.356 42.059 -0.159 0.000 1.247 110 L HN 0.722 nan 8.230 nan 0.000 0.421 111 S N 3.430 119.054 115.700 -0.127 0.000 2.599 111 S HA 0.965 5.435 4.470 0.000 0.000 0.287 111 S C -0.831 173.695 174.600 -0.124 0.000 1.105 111 S CA -0.389 57.747 58.200 -0.107 0.000 0.899 111 S CB 1.827 64.975 63.200 -0.086 0.000 1.100 111 S HN 1.045 nan 8.310 nan 0.000 0.482 112 A N 1.365 124.118 122.820 -0.112 0.000 2.363 112 A HA 0.700 5.020 4.320 0.000 0.000 0.296 112 A C -0.664 176.865 177.584 -0.092 0.000 1.237 112 A CA -0.513 51.450 52.037 -0.125 0.000 0.773 112 A CB 0.976 19.888 19.000 -0.146 0.000 1.153 112 A HN 0.669 nan 8.150 nan 0.000 0.473 113 Q N 2.926 122.676 119.800 -0.083 0.000 2.230 113 Q HA 0.459 4.799 4.340 0.000 0.000 0.253 113 Q C -1.534 174.430 176.000 -0.060 0.000 0.919 113 Q CA -2.018 53.747 55.803 -0.063 0.000 0.908 113 Q CB 1.708 30.413 28.738 -0.055 0.000 1.245 113 Q HN 0.479 nan 8.270 nan 0.000 0.437 114 P HA -0.003 nan 4.420 nan 0.000 0.218 114 P C -0.131 177.143 177.300 -0.044 0.000 1.149 114 P CA 0.956 64.032 63.100 -0.041 0.000 0.817 114 P CB 0.527 32.206 31.700 -0.034 0.000 0.785 115 G N -1.241 107.529 108.800 -0.050 0.000 2.489 115 G HA2 0.316 4.276 3.960 0.000 0.000 0.291 115 G HA3 0.316 4.276 3.960 0.000 0.000 0.291 115 G C -2.824 172.042 174.900 -0.057 0.000 1.487 115 G CA -0.760 44.310 45.100 -0.050 0.000 0.795 115 G HN -0.343 nan 8.290 nan 0.000 0.513 116 P HA 0.034 nan 4.420 nan 0.000 0.219 116 P C 0.732 178.008 177.300 -0.040 0.000 1.146 116 P CA 1.280 64.346 63.100 -0.056 0.000 0.808 116 P CB 0.248 31.922 31.700 -0.044 0.000 0.779 117 T N 0.196 114.731 114.554 -0.032 0.000 2.792 117 T HA 0.506 4.856 4.350 0.000 0.000 0.280 117 T C -0.437 174.248 174.700 -0.025 0.000 0.990 117 T CA -0.534 61.552 62.100 -0.023 0.000 0.960 117 T CB 1.575 70.433 68.868 -0.017 0.000 0.939 117 T HN -0.212 nan 8.240 nan 0.000 0.439 118 V N 1.197 121.097 119.914 -0.023 0.000 3.147 118 V HA 0.691 4.811 4.120 0.000 0.000 0.306 118 V C -0.891 175.190 176.094 -0.021 0.000 1.209 118 V CA -1.538 60.748 62.300 -0.024 0.000 1.023 118 V CB 1.348 33.153 31.823 -0.029 0.000 1.059 118 V HN 0.769 nan 8.190 nan 0.000 0.435 119 L N 2.811 124.022 121.223 -0.021 0.000 2.397 119 L HA 0.681 5.021 4.340 0.000 0.000 0.271 119 L C 1.287 178.143 176.870 -0.024 0.000 1.148 119 L CA 0.259 55.087 54.840 -0.021 0.000 0.825 119 L CB 0.712 42.760 42.059 -0.018 0.000 1.117 119 L HN 1.074 nan 8.230 nan 0.000 0.456 120 A N 2.224 125.026 122.820 -0.029 0.000 2.577 120 A HA 0.337 4.657 4.320 0.000 0.000 0.233 120 A C 1.458 179.024 177.584 -0.030 0.000 1.076 120 A CA 0.676 52.689 52.037 -0.039 0.000 0.767 120 A CB -0.531 18.440 19.000 -0.047 0.000 1.017 120 A HN 1.182 nan 8.150 nan 0.000 0.511 121 G N -0.098 108.684 108.800 -0.031 0.000 2.609 121 G HA2 -0.347 3.613 3.960 0.000 0.000 0.235 121 G HA3 -0.347 3.613 3.960 0.000 0.000 0.235 121 G C 0.478 175.371 174.900 -0.012 0.000 1.177 121 G CA 1.272 46.361 45.100 -0.018 0.000 0.707 121 G HN 1.534 nan 8.290 nan 0.000 0.513 122 E N 1.864 122.055 120.200 -0.015 0.000 2.508 122 E HA 0.406 4.756 4.350 0.000 0.000 0.266 122 E C 0.359 176.951 176.600 -0.013 0.000 1.010 122 E CA 0.739 57.130 56.400 -0.014 0.000 0.955 122 E CB 0.288 29.977 29.700 -0.018 0.000 0.946 122 E HN 0.349 nan 8.360 nan 0.000 0.454 123 S N 2.328 118.021 115.700 -0.012 0.000 2.499 123 S HA 0.377 4.847 4.470 0.000 0.000 0.275 123 S C -0.770 173.816 174.600 -0.024 0.000 1.257 123 S CA -0.828 57.365 58.200 -0.011 0.000 1.050 123 S CB 0.892 64.088 63.200 -0.007 0.000 0.937 123 S HN 0.380 nan 8.310 nan 0.000 0.490 124 V N 2.855 122.751 119.914 -0.030 0.000 2.715 124 V HA 0.836 4.956 4.120 0.000 0.000 0.310 124 V C 0.124 176.180 176.094 -0.064 0.000 1.054 124 V CA -0.730 61.536 62.300 -0.056 0.000 0.928 124 V CB 2.094 33.872 31.823 -0.075 0.000 1.007 124 V HN 0.915 nan 8.190 nan 0.000 0.437 125 T N 3.456 117.959 114.554 -0.085 0.000 3.172 125 T HA 0.626 4.976 4.350 0.000 0.000 0.320 125 T C -1.087 173.544 174.700 -0.115 0.000 1.085 125 T CA -0.455 61.594 62.100 -0.085 0.000 1.052 125 T CB 0.808 69.640 68.868 -0.059 0.000 1.107 125 T HN 0.395 nan 8.240 nan 0.000 0.458 126 L N 3.006 124.143 121.223 -0.143 0.000 2.439 126 L HA 0.823 5.163 4.340 0.000 0.000 0.259 126 L C 0.211 177.030 176.870 -0.084 0.000 1.129 126 L CA -0.807 53.928 54.840 -0.175 0.000 0.803 126 L CB 1.663 43.537 42.059 -0.308 0.000 1.161 126 L HN 0.813 nan 8.230 nan 0.000 0.462 127 S N -0.527 115.109 115.700 -0.105 0.000 2.543 127 S HA 0.458 4.928 4.470 0.000 0.000 0.271 127 S C -1.258 173.252 174.600 -0.151 0.000 1.148 127 S CA -0.803 57.353 58.200 -0.072 0.000 0.914 127 S CB 1.515 64.671 63.200 -0.075 0.000 1.096 127 S HN 0.559 nan 8.310 nan 0.000 0.471 128 c N 2.297 120.759 118.600 -0.231 0.000 2.345 128 c HA 0.895 5.465 4.570 0.000 0.000 0.323 128 c C 0.546 174.343 174.090 -0.489 0.000 1.276 128 c CA -0.735 55.340 56.329 -0.425 0.000 1.543 128 c CB 0.394 42.484 42.510 -0.699 0.000 2.211 128 c HN 0.847 nan 8.230 nan 0.000 0.493 129 S N 1.382 116.926 115.700 -0.260 0.000 2.638 129 S HA 0.922 5.392 4.470 0.000 0.000 0.302 129 S C -0.572 174.031 174.600 0.006 0.000 1.096 129 S CA -0.539 57.603 58.200 -0.097 0.000 0.953 129 S CB 1.863 65.033 63.200 -0.050 0.000 1.107 129 S HN 0.845 nan 8.310 nan 0.000 0.503 130 S N -0.267 115.509 115.700 0.127 0.000 2.558 130 S HA 0.269 4.739 4.470 0.000 0.000 0.277 130 S C 0.508 175.179 174.600 0.118 0.000 1.143 130 S CA -0.903 57.385 58.200 0.145 0.000 0.865 130 S CB 1.402 64.758 63.200 0.261 0.000 1.102 130 S HN 0.681 nan 8.310 nan 0.000 0.454 131 R N 0.822 121.360 120.500 0.064 0.000 2.075 131 R HA 0.067 4.407 4.340 0.000 0.000 0.232 131 R C 0.676 176.999 176.300 0.038 0.000 1.126 131 R CA 0.760 56.891 56.100 0.052 0.000 0.963 131 R CB -0.321 30.000 30.300 0.035 0.000 0.858 131 R HN 0.482 nan 8.270 nan 0.000 0.435 132 S N 0.714 116.360 115.700 -0.089 0.000 2.573 132 S HA -0.014 4.456 4.470 0.000 0.000 0.277 132 S C 0.547 174.995 174.600 -0.253 0.000 1.346 132 S CA -0.226 57.806 58.200 -0.280 0.000 1.034 132 S CB 1.335 64.092 63.200 -0.737 0.000 0.879 132 S HN 0.173 nan 8.310 nan 0.000 0.528 133 S N 2.196 117.767 115.700 -0.215 0.000 2.979 133 S HA 0.291 4.761 4.470 0.000 0.000 0.210 133 S C -0.655 173.805 174.600 -0.233 0.000 1.364 133 S CA -0.658 57.366 58.200 -0.292 0.000 1.208 133 S CB -0.715 62.221 63.200 -0.439 0.000 1.167 133 S HN 0.479 nan 8.310 nan 0.000 0.519 134 Y N 1.516 121.714 120.300 -0.171 0.000 2.757 134 Y HA 0.042 4.593 4.550 0.000 0.000 0.344 134 Y C 1.626 177.232 175.900 -0.490 0.000 1.263 134 Y CA -0.186 57.580 58.100 -0.556 0.000 1.493 134 Y CB 0.381 38.339 38.460 -0.835 0.000 1.342 134 Y HN 0.426 nan 8.280 nan 0.000 0.627 135 D N 0.866 121.121 120.400 -0.242 0.000 2.338 135 D HA 0.081 4.721 4.640 0.000 0.000 0.208 135 D C 0.061 176.192 176.300 -0.282 0.000 0.997 135 D CA 1.015 54.892 54.000 -0.205 0.000 0.880 135 D CB 0.344 41.106 40.800 -0.063 0.000 0.980 135 D HN 0.448 nan 8.370 nan 0.000 0.509 136 M N -0.335 119.003 119.600 -0.436 0.000 2.550 136 M HA 0.420 4.900 4.480 0.000 0.000 0.292 136 M C -1.528 174.317 176.300 -0.758 0.000 1.221 136 M CA -0.850 54.175 55.300 -0.458 0.000 0.873 136 M CB 2.669 35.073 32.600 -0.328 0.000 1.727 136 M HN -0.295 nan 8.290 nan 0.000 0.459 137 Y N 0.064 120.179 120.300 -0.309 0.000 2.524 137 Y HA 0.576 5.126 4.550 0.000 0.000 0.344 137 Y C -0.400 175.274 175.900 -0.377 0.000 1.012 137 Y CA -0.784 57.157 58.100 -0.264 0.000 1.068 137 Y CB 1.612 40.127 38.460 0.091 0.000 1.249 137 Y HN 0.485 nan 8.280 nan 0.000 0.468 138 H N 2.959 122.095 119.070 0.110 0.000 2.547 138 H HA 0.408 4.964 4.556 0.000 0.000 0.342 138 H C -1.476 173.829 175.328 -0.039 0.000 1.048 138 H CA -0.775 55.261 56.048 -0.021 0.000 1.204 138 H CB 2.568 31.937 29.762 -0.656 0.000 1.493 138 H HN 0.455 nan 8.280 nan 0.000 0.511 139 L N 2.619 123.840 121.223 -0.004 0.000 2.298 139 L HA 0.330 4.670 4.340 0.000 0.000 0.284 139 L C -0.120 176.713 176.870 -0.062 0.000 1.013 139 L CA -0.188 54.489 54.840 -0.273 0.000 0.824 139 L CB 1.448 42.962 42.059 -0.909 0.000 1.221 139 L HN 0.467 nan 8.230 nan 0.000 0.418 140 S N 5.515 121.156 115.700 -0.097 0.000 2.472 140 S HA 0.593 5.063 4.470 0.000 0.000 0.303 140 S C -0.591 173.761 174.600 -0.412 0.000 1.099 140 S CA -0.805 57.239 58.200 -0.260 0.000 1.077 140 S CB 0.939 64.128 63.200 -0.019 0.000 1.031 140 S HN 0.722 nan 8.310 nan 0.000 0.487 141 R N 2.859 122.931 120.500 -0.714 0.000 2.229 141 R HA 0.261 4.601 4.340 0.000 0.000 0.332 141 R C -0.255 175.795 176.300 -0.417 0.000 0.989 141 R CA 0.125 55.787 56.100 -0.729 0.000 0.842 141 R CB 0.073 29.951 30.300 -0.703 0.000 1.119 141 R HN 1.012 nan 8.270 nan 0.000 0.456 142 E N 2.500 122.506 120.200 -0.322 0.000 2.883 142 E HA -0.252 4.098 4.350 0.000 0.000 0.271 142 E C 0.806 177.333 176.600 -0.121 0.000 1.049 142 E CA 0.708 57.004 56.400 -0.173 0.000 0.817 142 E CB -1.049 28.566 29.700 -0.141 0.000 1.407 142 E HN 1.184 nan 8.360 nan 0.000 0.434 143 G N 0.006 108.730 108.800 -0.127 0.000 2.271 143 G HA2 -0.409 3.551 3.960 0.000 0.000 0.277 143 G HA3 -0.409 3.551 3.960 0.000 0.000 0.277 143 G C 0.446 175.314 174.900 -0.054 0.000 1.004 143 G CA 1.515 46.582 45.100 -0.055 0.000 0.679 143 G HN 0.550 nan 8.290 nan 0.000 0.540 144 E N -1.010 119.146 120.200 -0.074 0.000 2.887 144 E HA 0.606 4.956 4.350 0.000 0.000 0.206 144 E C 1.482 178.057 176.600 -0.043 0.000 0.983 144 E CA 0.328 56.697 56.400 -0.051 0.000 1.141 144 E CB 0.711 30.386 29.700 -0.041 0.000 1.061 144 E HN 0.465 nan 8.360 nan 0.000 0.468 145 A N 1.059 123.840 122.820 -0.065 0.000 1.964 145 A HA 0.211 4.531 4.320 0.000 0.000 0.198 145 A C 0.658 178.312 177.584 0.117 0.000 1.599 145 A CA 0.384 52.428 52.037 0.011 0.000 0.968 145 A CB 0.250 19.259 19.000 0.016 0.000 1.029 145 A HN 0.370 nan 8.150 nan 0.000 0.508 146 H N -2.143 116.934 119.070 0.011 0.000 2.865 146 H HA 0.517 5.073 4.556 0.000 0.000 0.265 146 H C -2.089 173.299 175.328 0.100 0.000 1.477 146 H CA -0.594 55.486 56.048 0.053 0.000 1.157 146 H CB 0.391 30.189 29.762 0.061 0.000 1.858 146 H HN -0.009 nan 8.280 nan 0.000 0.594 147 E N 1.075 121.472 120.200 0.328 0.000 2.649 147 E HA 0.266 4.616 4.350 0.000 0.000 0.310 147 E C -1.057 175.808 176.600 0.441 0.000 1.036 147 E CA -0.318 56.277 56.400 0.325 0.000 0.772 147 E CB 1.801 31.684 29.700 0.305 0.000 1.513 147 E HN 0.619 nan 8.360 nan 0.000 0.384 148 C N 2.241 121.869 119.300 0.546 0.000 2.480 148 C HA 0.626 5.086 4.460 0.000 0.000 0.358 148 C C 0.044 175.402 174.990 0.613 0.000 1.309 148 C CA -0.152 59.203 59.018 0.561 0.000 2.465 148 C CB 0.356 28.510 27.740 0.689 0.000 2.379 148 C HN 0.627 nan 8.230 nan 0.000 0.642 149 R N 3.014 123.841 120.500 0.544 0.000 2.658 149 R HA 0.388 4.728 4.340 0.000 0.000 0.287 149 R C -2.237 174.139 176.300 0.126 0.000 1.209 149 R CA -0.246 56.061 56.100 0.345 0.000 1.046 149 R CB 0.353 30.790 30.300 0.229 0.000 1.247 149 R HN 0.647 nan 8.270 nan 0.000 0.405 150 F N 0.514 120.298 119.950 -0.276 0.000 2.523 150 F HA 0.530 5.057 4.527 0.000 0.000 0.329 150 F C 0.816 176.480 175.800 -0.227 0.000 1.061 150 F CA -0.406 57.384 58.000 -0.349 0.000 0.967 150 F CB 2.037 40.627 39.000 -0.683 0.000 1.218 150 F HN 0.282 nan 8.300 nan 0.000 0.480 151 S N 0.539 116.237 115.700 -0.004 0.000 2.610 151 S HA 0.643 5.113 4.470 0.000 0.000 0.273 151 S C -0.190 174.434 174.600 0.041 0.000 1.274 151 S CA -0.781 57.402 58.200 -0.028 0.000 1.023 151 S CB 1.224 64.403 63.200 -0.035 0.000 0.962 151 S HN 0.750 nan 8.310 nan 0.000 0.523 152 A N 1.504 124.327 122.820 0.005 0.000 2.477 152 A HA 0.533 4.853 4.320 0.000 0.000 0.246 152 A C 0.739 178.433 177.584 0.184 0.000 1.078 152 A CA -0.167 51.946 52.037 0.126 0.000 0.770 152 A CB -0.331 18.676 19.000 0.011 0.000 1.011 152 A HN 0.896 nan 8.150 nan 0.000 0.494 153 G N 3.011 111.960 108.800 0.248 0.000 2.338 153 G HA2 0.525 4.485 3.960 0.000 0.000 0.298 153 G HA3 0.525 4.485 3.960 0.000 0.000 0.298 153 G C -2.459 172.604 174.900 0.273 0.000 1.140 153 G CA -1.234 43.983 45.100 0.195 0.000 0.860 153 G HN 0.570 nan 8.290 nan 0.000 0.470 154 P HA -0.087 nan 4.420 nan 0.000 0.275 154 P C 0.193 177.451 177.300 -0.069 0.000 1.239 154 P CA -0.049 63.187 63.100 0.226 0.000 0.820 154 P CB 0.439 32.212 31.700 0.120 0.000 0.909 155 K N 0.767 121.008 120.400 -0.265 0.000 2.466 155 K HA 0.059 4.379 4.320 0.000 0.000 0.278 155 K C -0.265 176.201 176.600 -0.223 0.000 1.048 155 K CA 0.562 56.581 56.287 -0.447 0.000 1.088 155 K CB -0.691 31.618 32.500 -0.318 0.000 0.884 155 K HN 0.275 nan 8.250 nan 0.000 0.478 156 V N 1.423 121.206 119.914 -0.218 0.000 2.384 156 V HA 0.307 4.427 4.120 0.000 0.000 0.257 156 V C -0.061 175.974 176.094 -0.100 0.000 0.969 156 V CA -0.939 61.291 62.300 -0.117 0.000 0.910 156 V CB 0.122 31.900 31.823 -0.076 0.000 1.150 156 V HN 0.807 nan 8.190 nan 0.000 0.481 157 N N 2.351 120.994 118.700 -0.095 0.000 2.861 157 N HA -0.158 4.582 4.740 0.000 0.000 0.247 157 N C 1.081 176.542 175.510 -0.081 0.000 1.117 157 N CA 1.372 54.378 53.050 -0.073 0.000 0.703 157 N CB -1.307 37.147 38.487 -0.055 0.000 1.052 157 N HN 1.786 nan 8.380 nan 0.000 0.555 158 G N -1.878 106.855 108.800 -0.112 0.000 2.184 158 G HA2 -0.240 3.720 3.960 0.000 0.000 0.206 158 G HA3 -0.240 3.720 3.960 0.000 0.000 0.206 158 G C 0.079 174.901 174.900 -0.131 0.000 0.995 158 G CA 0.999 46.035 45.100 -0.107 0.000 0.651 158 G HN 1.253 nan 8.290 nan 0.000 0.511 159 T N -2.252 112.194 114.554 -0.180 0.000 2.843 159 T HA 0.678 5.028 4.350 0.000 0.000 0.302 159 T C -1.154 173.391 174.700 -0.258 0.000 1.232 159 T CA -0.892 61.114 62.100 -0.158 0.000 1.009 159 T CB 2.060 70.901 68.868 -0.045 0.000 1.254 159 T HN 0.467 nan 8.240 nan 0.000 0.504 160 F N 1.737 121.727 119.950 0.066 0.000 2.313 160 F HA 0.536 5.063 4.527 0.000 0.000 0.369 160 F C 0.772 176.697 175.800 0.208 0.000 1.109 160 F CA -0.545 57.529 58.000 0.122 0.000 1.132 160 F CB 1.390 40.460 39.000 0.117 0.000 1.291 160 F HN 0.690 nan 8.300 nan 0.000 0.496 161 Q N 2.169 122.144 119.800 0.292 0.000 2.239 161 Q HA 0.902 5.242 4.340 0.000 0.000 0.193 161 Q C -1.275 174.884 176.000 0.265 0.000 1.004 161 Q CA -0.981 54.926 55.803 0.174 0.000 1.040 161 Q CB 1.924 30.690 28.738 0.047 0.000 1.149 161 Q HN 0.666 nan 8.270 nan 0.000 0.535 162 A N 2.010 124.886 122.820 0.094 0.000 2.401 162 A HA 0.276 4.596 4.320 0.000 0.000 0.313 162 A C -2.111 175.433 177.584 -0.068 0.000 1.013 162 A CA -0.788 51.297 52.037 0.080 0.000 1.034 162 A CB 0.624 19.837 19.000 0.356 0.000 1.324 162 A HN 0.621 nan 8.150 nan 0.000 0.366 163 D N 1.898 122.185 120.400 -0.188 0.000 2.280 163 D HA 0.530 5.170 4.640 0.000 0.000 0.236 163 D C -0.791 175.188 176.300 -0.535 0.000 1.082 163 D CA 0.360 54.243 54.000 -0.195 0.000 0.834 163 D CB 0.741 41.468 40.800 -0.122 0.000 1.100 163 D HN 0.361 nan 8.370 nan 0.000 0.486 164 F N 3.697 123.309 119.950 -0.565 0.000 2.303 164 F HA 0.246 4.773 4.527 -0.000 0.000 0.368 164 F C -1.620 173.963 175.800 -0.362 0.000 1.105 164 F CA -2.115 55.437 58.000 -0.746 0.000 1.153 164 F CB 1.088 39.797 39.000 -0.486 0.000 1.362 164 F HN -0.018 nan 8.300 nan 0.000 0.511 165 P HA 0.016 nan 4.420 nan 0.000 0.268 165 P C 0.203 177.531 177.300 0.045 0.000 1.204 165 P CA 0.172 63.265 63.100 -0.011 0.000 0.768 165 P CB 1.654 33.369 31.700 0.026 0.000 0.842 166 L N 1.423 122.660 121.223 0.023 0.000 2.701 166 L HA 0.262 4.602 4.340 0.000 0.000 0.238 166 L C 1.431 178.330 176.870 0.048 0.000 1.106 166 L CA 0.418 55.285 54.840 0.045 0.000 0.898 166 L CB -0.328 41.731 42.059 -0.000 0.000 1.188 166 L HN 0.679 nan 8.230 nan 0.000 0.508 167 G N 1.158 109.978 108.800 0.033 0.000 2.752 167 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 167 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 167 G C -2.475 172.441 174.900 0.027 0.000 1.367 167 G CA -1.028 44.091 45.100 0.033 0.000 0.879 167 G HN 0.055 nan 8.290 nan 0.000 0.563 168 P HA 0.358 nan 4.420 nan 0.000 0.255 168 P C 0.356 177.672 177.300 0.026 0.000 1.161 168 P CA 1.187 64.298 63.100 0.018 0.000 0.768 168 P CB 0.175 31.887 31.700 0.019 0.000 0.746 169 A N 3.889 126.715 122.820 0.010 0.000 2.450 169 A HA 0.351 4.671 4.320 0.000 0.000 0.255 169 A C 1.208 178.778 177.584 -0.023 0.000 1.096 169 A CA 0.646 52.690 52.037 0.012 0.000 0.778 169 A CB -0.179 18.817 19.000 -0.006 0.000 1.031 169 A HN 0.607 nan 8.150 nan 0.000 0.494 170 T N -0.198 114.334 114.554 -0.038 0.000 3.105 170 T HA 0.249 4.599 4.350 0.000 0.000 0.257 170 T C 0.197 174.587 174.700 -0.517 0.000 0.949 170 T CA 0.408 62.339 62.100 -0.282 0.000 0.959 170 T CB -0.132 68.532 68.868 -0.339 0.000 1.205 170 T HN 0.715 nan 8.240 nan 0.000 0.496 171 H N 0.648 119.748 119.070 0.049 0.000 2.637 171 H HA 0.739 5.295 4.556 0.000 0.000 0.363 171 H C 0.575 175.950 175.328 0.079 0.000 1.131 171 H CA -0.613 55.468 56.048 0.055 0.000 1.183 171 H CB 1.295 31.090 29.762 0.054 0.000 1.637 171 H HN 0.403 nan 8.280 nan 0.000 0.531 172 G N 0.404 109.303 108.800 0.165 0.000 2.588 172 G HA2 0.540 4.500 3.960 0.000 0.000 0.278 172 G HA3 0.540 4.500 3.960 0.000 0.000 0.278 172 G C -0.146 174.874 174.900 0.200 0.000 1.307 172 G CA -0.080 45.111 45.100 0.150 0.000 1.016 172 G HN 0.891 nan 8.290 nan 0.000 0.503 173 G N -2.575 106.360 108.800 0.225 0.000 2.361 173 G HA2 0.468 4.428 3.960 0.000 0.000 0.299 173 G HA3 0.468 4.428 3.960 0.000 0.000 0.299 173 G C -0.946 174.110 174.900 0.259 0.000 1.544 173 G CA -0.535 44.679 45.100 0.191 0.000 0.860 173 G HN 0.701 nan 8.290 nan 0.000 0.610 174 T N 1.276 115.857 114.554 0.045 0.000 2.767 174 T HA 0.628 4.978 4.350 0.000 0.000 0.288 174 T C -0.978 173.695 174.700 -0.045 0.000 0.963 174 T CA 0.134 62.275 62.100 0.068 0.000 1.019 174 T CB 0.624 69.483 68.868 -0.014 0.000 0.923 174 T HN 0.345 nan 8.240 nan 0.000 0.468 175 Y N 1.585 121.835 120.300 -0.083 0.000 2.562 175 Y HA 0.695 5.245 4.550 0.000 0.000 0.343 175 Y C 0.663 176.467 175.900 -0.160 0.000 1.025 175 Y CA -1.437 56.588 58.100 -0.124 0.000 1.082 175 Y CB 1.705 40.081 38.460 -0.140 0.000 1.264 175 Y HN 0.419 nan 8.280 nan 0.000 0.478 176 R N 0.624 121.086 120.500 -0.063 0.000 2.651 176 R HA 0.644 4.984 4.340 0.000 0.000 0.278 176 R C -1.653 174.468 176.300 -0.298 0.000 1.010 176 R CA -0.611 55.364 56.100 -0.209 0.000 0.896 176 R CB 2.196 32.352 30.300 -0.241 0.000 1.211 176 R HN 0.745 nan 8.270 nan 0.000 0.456 177 c N 2.448 120.804 118.600 -0.407 0.000 2.399 177 c HA 0.803 5.373 4.570 0.000 0.000 0.348 177 c C -1.278 172.502 174.090 -0.516 0.000 1.183 177 c CA -0.356 55.761 56.329 -0.355 0.000 2.023 177 c CB 0.427 42.770 42.510 -0.279 0.000 2.361 177 c HN 0.726 nan 8.230 nan 0.000 0.521 178 F N 1.501 121.388 119.950 -0.105 0.000 2.608 178 F HA 0.616 5.143 4.527 0.000 0.000 0.309 178 F C 0.515 176.169 175.800 -0.242 0.000 1.103 178 F CA -0.221 57.669 58.000 -0.182 0.000 0.954 178 F CB 1.843 40.633 39.000 -0.352 0.000 1.267 178 F HN 0.790 nan 8.300 nan 0.000 0.444 179 G N 0.575 109.212 108.800 -0.272 0.000 2.453 179 G HA2 0.712 4.672 3.960 0.000 0.000 0.323 179 G HA3 0.712 4.672 3.960 0.000 0.000 0.323 179 G C -1.224 173.116 174.900 -0.934 0.000 1.198 179 G CA -0.577 43.999 45.100 -0.872 0.000 0.959 179 G HN 0.847 nan 8.290 nan 0.000 0.482 180 S N -0.747 114.448 115.700 -0.843 0.000 2.752 180 S HA 0.810 5.280 4.470 0.000 0.000 0.284 180 S C -1.638 172.546 174.600 -0.693 0.000 1.189 180 S CA -0.881 56.995 58.200 -0.539 0.000 0.835 180 S CB 1.455 64.677 63.200 0.038 0.000 1.192 180 S HN 0.418 nan 8.310 nan 0.000 0.506 181 F N 0.640 120.645 119.950 0.092 0.000 2.532 181 F HA 0.683 5.210 4.527 -0.000 0.000 0.321 181 F C 1.662 177.500 175.800 0.063 0.000 1.089 181 F CA -1.372 56.653 58.000 0.041 0.000 0.926 181 F CB 1.707 40.735 39.000 0.047 0.000 1.168 181 F HN 0.727 nan 8.300 nan 0.000 0.459 182 R N 1.090 121.721 120.500 0.218 0.000 2.143 182 R HA -0.271 4.069 4.340 0.000 0.000 0.239 182 R C 1.653 178.039 176.300 0.144 0.000 1.126 182 R CA 2.822 59.001 56.100 0.131 0.000 0.927 182 R CB -0.407 29.943 30.300 0.082 0.000 0.860 182 R HN 0.898 nan 8.270 nan 0.000 0.433 183 D N -0.793 119.699 120.400 0.152 0.000 2.133 183 D HA -0.118 4.522 4.640 0.000 0.000 0.195 183 D C 0.255 176.669 176.300 0.189 0.000 0.997 183 D CA 1.458 55.544 54.000 0.143 0.000 0.840 183 D CB -0.191 40.680 40.800 0.117 0.000 0.947 183 D HN 0.023 nan 8.370 nan 0.000 0.452 184 S N 0.982 116.831 115.700 0.250 0.000 2.252 184 S HA 0.234 4.704 4.470 0.000 0.000 0.180 184 S C -1.974 172.797 174.600 0.285 0.000 1.534 184 S CA -1.030 57.344 58.200 0.291 0.000 1.141 184 S CB 1.584 64.969 63.200 0.310 0.000 1.122 184 S HN 0.232 nan 8.310 nan 0.000 0.475 185 P HA -0.100 nan 4.420 nan 0.000 0.228 185 P C 0.135 177.362 177.300 -0.122 0.000 1.151 185 P CA 0.994 64.114 63.100 0.033 0.000 0.770 185 P CB -0.135 31.477 31.700 -0.147 0.000 0.786 186 Y N 0.030 120.356 120.300 0.043 0.000 2.485 186 Y HA 0.237 4.787 4.550 -0.000 0.000 0.260 186 Y C 0.798 176.575 175.900 -0.204 0.000 1.173 186 Y CA -0.345 57.652 58.100 -0.172 0.000 1.252 186 Y CB 0.085 38.474 38.460 -0.119 0.000 1.123 186 Y HN -0.033 nan 8.280 nan 0.000 0.524 187 E N 0.400 120.697 120.200 0.162 0.000 2.114 187 E HA 0.158 4.508 4.350 0.000 0.000 0.266 187 E C -1.281 175.598 176.600 0.464 0.000 0.896 187 E CA -0.579 55.948 56.400 0.211 0.000 0.750 187 E CB 0.893 30.766 29.700 0.289 0.000 1.121 187 E HN 0.123 nan 8.360 nan 0.000 0.413 188 W N 1.455 122.746 121.300 -0.014 0.000 2.647 188 W HA 0.265 4.925 4.660 0.000 0.000 0.353 188 W C 0.917 177.487 176.519 0.085 0.000 1.080 188 W CA -1.355 55.978 57.345 -0.019 0.000 1.208 188 W CB 1.158 30.464 29.460 -0.257 0.000 1.396 188 W HN 0.420 nan 8.180 nan 0.000 0.573 189 S N 1.261 117.185 115.700 0.375 0.000 2.602 189 S HA 0.268 4.738 4.470 0.000 0.000 0.257 189 S C 0.188 175.034 174.600 0.410 0.000 1.250 189 S CA -0.471 57.946 58.200 0.361 0.000 0.986 189 S CB 0.167 63.446 63.200 0.132 0.000 1.040 189 S HN 0.435 nan 8.310 nan 0.000 0.562 190 N N 0.884 119.773 118.700 0.316 0.000 2.515 190 N HA 0.207 4.947 4.740 0.000 0.000 0.279 190 N C -0.295 175.305 175.510 0.149 0.000 1.164 190 N CA -0.060 53.148 53.050 0.263 0.000 0.982 190 N CB 1.469 40.056 38.487 0.167 0.000 1.170 190 N HN 0.666 nan 8.380 nan 0.000 0.474 191 S N 0.478 116.205 115.700 0.045 0.000 2.568 191 S HA 0.061 4.531 4.470 0.000 0.000 0.282 191 S C 0.378 174.797 174.600 -0.301 0.000 1.338 191 S CA -0.693 57.208 58.200 -0.497 0.000 1.045 191 S CB 0.150 63.153 63.200 -0.327 0.000 0.873 191 S HN 0.534 nan 8.310 nan 0.000 0.516 192 S N 3.463 118.926 115.700 -0.396 0.000 2.580 192 S HA 0.254 4.724 4.470 0.000 0.000 0.274 192 S C -0.613 173.887 174.600 -0.167 0.000 1.329 192 S CA -0.872 57.200 58.200 -0.214 0.000 1.036 192 S CB 0.177 63.243 63.200 -0.224 0.000 0.919 192 S HN 0.756 nan 8.310 nan 0.000 0.515 193 D N 3.863 124.204 120.400 -0.097 0.000 2.571 193 D HA 0.152 4.792 4.640 0.000 0.000 0.231 193 D C -1.973 174.280 176.300 -0.078 0.000 1.133 193 D CA -0.177 53.782 54.000 -0.070 0.000 0.862 193 D CB -0.042 40.731 40.800 -0.045 0.000 1.179 193 D HN 0.429 nan 8.370 nan 0.000 0.474 194 P HA -0.020 nan 4.420 nan 0.000 0.265 194 P C -0.799 176.486 177.300 -0.026 0.000 1.193 194 P CA -0.116 62.956 63.100 -0.046 0.000 0.765 194 P CB 0.624 32.305 31.700 -0.032 0.000 0.823 195 L N 4.286 125.506 121.223 -0.004 0.000 2.333 195 L HA 0.487 4.827 4.340 0.000 0.000 0.280 195 L C -0.827 176.076 176.870 0.055 0.000 1.004 195 L CA -1.137 53.702 54.840 -0.000 0.000 0.820 195 L CB 1.345 43.379 42.059 -0.040 0.000 1.247 195 L HN 0.277 nan 8.230 nan 0.000 0.416 196 L N 6.081 127.324 121.223 0.034 0.000 2.264 196 L HA 0.505 4.845 4.340 0.000 0.000 0.289 196 L C -0.905 175.990 176.870 0.041 0.000 1.044 196 L CA -0.610 54.266 54.840 0.060 0.000 0.807 196 L CB 1.600 43.679 42.059 0.034 0.000 1.192 196 L HN 0.461 nan 8.230 nan 0.000 0.425 197 V N 3.986 123.947 119.914 0.079 0.000 2.439 197 V HA 0.426 4.546 4.120 0.000 0.000 0.282 197 V C -0.088 176.033 176.094 0.046 0.000 1.039 197 V CA -0.301 62.013 62.300 0.024 0.000 0.913 197 V CB 1.630 33.444 31.823 -0.014 0.000 0.983 197 V HN 0.872 nan 8.190 nan 0.000 0.460 198 S N 3.878 119.587 115.700 0.015 0.000 2.532 198 S HA 0.703 5.173 4.470 0.000 0.000 0.299 198 S C -0.616 173.986 174.600 0.004 0.000 1.105 198 S CA -0.700 57.511 58.200 0.017 0.000 1.018 198 S CB 1.896 65.102 63.200 0.009 0.000 1.021 198 S HN 0.389 nan 8.310 nan 0.000 0.483 199 V N 3.695 123.612 119.914 0.005 0.000 2.435 199 V HA 0.467 4.587 4.120 0.000 0.000 0.290 199 V C -0.092 175.992 176.094 -0.016 0.000 1.030 199 V CA -0.673 61.620 62.300 -0.012 0.000 0.881 199 V CB 1.206 33.014 31.823 -0.024 0.000 0.983 199 V HN 0.744 nan 8.190 nan 0.000 0.445 200 I N 0.000 120.559 120.570 -0.018 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 200 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494