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 2os7_1_B DATA FIRST_RESID 6 DATA SEQUENCE KFASKEYGVT IGESRIIYPL DAAGVMVSVK NTQDYPVLIQ SRIYXXXXXX DATA SEQUENCE XXXXPFVVTP PLFRLDAKQQ NSLRIAQAGG VFPRDKESLK WLcVKGIPXX DATA SEQUENCE XXXXXXXXXX XXQKFNPDKD VGVFVQFAIN NcIKLLVRPN ELKGTPIQFA DATA SEQUENCE ENLSWKVDGG KLIAENPSPF YMNIGELTFG GKSIPSHYIP PKSTWAFDLX DATA SEQUENCE XXXXXXXNVS WRIINDQGGL DRLYSKNV 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.703 176.600 0.171 0.000 0.988 6 K CA 0.000 56.347 56.287 0.100 0.000 0.838 6 K CB 0.000 32.532 32.500 0.053 0.000 1.064 7 F N 1.664 121.619 119.950 0.010 0.000 2.607 7 F HA 0.691 5.213 4.527 -0.008 0.000 0.322 7 F C -1.762 174.044 175.800 0.009 0.000 1.176 7 F CA -0.120 57.886 58.000 0.010 0.000 0.977 7 F CB 1.656 40.663 39.000 0.012 0.000 1.242 7 F HN 0.633 nan 8.300 nan 0.000 0.465 8 A N 3.519 126.089 122.820 -0.417 0.000 2.515 8 A HA 0.850 5.182 4.320 0.020 0.000 0.298 8 A C -1.356 176.025 177.584 -0.339 0.000 1.059 8 A CA -0.197 51.711 52.037 -0.216 0.000 0.698 8 A CB 1.679 20.613 19.000 -0.110 0.000 1.289 8 A HN 1.221 nan 8.150 nan 0.000 0.404 9 S N 1.043 116.645 115.700 -0.164 0.000 2.536 9 S HA 0.798 5.279 4.470 0.020 0.000 0.271 9 S C -1.099 173.443 174.600 -0.096 0.000 1.134 9 S CA -0.822 57.297 58.200 -0.136 0.000 0.897 9 S CB 1.687 64.825 63.200 -0.103 0.000 1.094 9 S HN 0.724 nan 8.310 nan 0.000 0.473 10 K N 0.560 120.894 120.400 -0.110 0.000 2.395 10 K HA 0.555 4.887 4.320 0.020 0.000 0.247 10 K C -1.224 175.173 176.600 -0.339 0.000 0.973 10 K CA -0.671 55.461 56.287 -0.258 0.000 0.828 10 K CB 2.428 34.721 32.500 -0.344 0.000 1.272 10 K HN 0.798 nan 8.250 nan 0.000 0.439 11 E N 1.712 121.616 120.200 -0.494 0.000 2.187 11 E HA 0.309 4.671 4.350 0.020 0.000 0.268 11 E C -1.670 174.606 176.600 -0.539 0.000 0.896 11 E CA -0.642 55.555 56.400 -0.339 0.000 0.766 11 E CB 0.976 30.560 29.700 -0.193 0.000 1.142 11 E HN 0.391 nan 8.360 nan 0.000 0.408 12 Y N 1.940 122.228 120.300 -0.021 0.000 2.338 12 Y HA 0.701 5.268 4.550 0.029 0.000 0.333 12 Y C 0.500 176.393 175.900 -0.011 0.000 0.968 12 Y CA -0.467 57.625 58.100 -0.014 0.000 1.123 12 Y CB 2.501 40.952 38.460 -0.015 0.000 1.165 12 Y HN 0.674 nan 8.280 nan 0.000 0.452 13 G N 0.630 109.501 108.800 0.118 0.000 2.328 13 G HA2 0.492 4.464 3.960 0.020 0.000 0.295 13 G HA3 0.492 4.464 3.960 0.020 0.000 0.295 13 G C -1.932 172.998 174.900 0.050 0.000 1.413 13 G CA -0.530 44.612 45.100 0.070 0.000 0.817 13 G HN 0.833 nan 8.290 nan 0.000 0.546 14 V N -2.679 117.260 119.914 0.041 0.000 3.001 14 V HA 0.899 5.030 4.120 0.020 0.000 0.314 14 V C 0.121 176.235 176.094 0.033 0.000 1.099 14 V CA -0.874 61.448 62.300 0.038 0.000 0.989 14 V CB 1.591 33.437 31.823 0.040 0.000 1.040 14 V HN 0.873 nan 8.190 nan 0.000 0.434 15 T N 3.608 118.183 114.554 0.036 0.000 2.794 15 T HA 0.564 4.926 4.350 0.020 0.000 0.296 15 T C -0.060 174.663 174.700 0.038 0.000 0.949 15 T CA 0.235 62.358 62.100 0.038 0.000 1.101 15 T CB 0.029 68.924 68.868 0.044 0.000 0.905 15 T HN 0.543 nan 8.240 nan 0.000 0.516 16 I N 3.968 124.559 120.570 0.035 0.000 2.315 16 I HA 0.475 4.657 4.170 0.020 0.000 0.291 16 I C 1.211 177.349 176.117 0.036 0.000 1.006 16 I CA -0.012 61.308 61.300 0.033 0.000 1.265 16 I CB 0.551 38.567 38.000 0.028 0.000 1.387 16 I HN 0.898 nan 8.210 nan 0.000 0.475 17 G N 6.067 114.890 108.800 0.039 0.000 2.601 17 G HA2 -0.224 3.748 3.960 0.020 0.000 0.252 17 G HA3 -0.224 3.748 3.960 0.020 0.000 0.252 17 G C -0.428 174.498 174.900 0.043 0.000 1.294 17 G CA 0.042 45.166 45.100 0.039 0.000 0.912 17 G HN 0.862 nan 8.290 nan 0.000 0.574 18 E N -1.023 119.199 120.200 0.037 0.000 2.244 18 E HA 0.709 5.070 4.350 0.020 0.000 0.266 18 E C -0.282 176.329 176.600 0.020 0.000 0.914 18 E CA -0.261 56.158 56.400 0.032 0.000 0.794 18 E CB 1.972 31.686 29.700 0.024 0.000 1.210 18 E HN 1.305 nan 8.360 nan 0.000 0.414 19 S N 2.299 118.009 115.700 0.016 0.000 2.538 19 S HA 0.736 5.218 4.470 0.020 0.000 0.288 19 S C -0.574 174.008 174.600 -0.029 0.000 1.108 19 S CA -1.094 57.108 58.200 0.004 0.000 0.971 19 S CB 1.523 64.737 63.200 0.024 0.000 1.041 19 S HN 0.768 nan 8.310 nan 0.000 0.483 20 R N 0.879 121.349 120.500 -0.050 0.000 2.680 20 R HA 0.657 5.009 4.340 0.020 0.000 0.269 20 R C -2.007 174.242 176.300 -0.084 0.000 1.026 20 R CA -0.962 55.077 56.100 -0.101 0.000 0.889 20 R CB 0.785 31.005 30.300 -0.135 0.000 1.241 20 R HN 0.533 nan 8.270 nan 0.000 0.463 21 I N 2.422 122.926 120.570 -0.110 0.000 2.354 21 I HA 0.311 4.493 4.170 0.020 0.000 0.292 21 I C 0.097 176.157 176.117 -0.096 0.000 0.989 21 I CA -0.839 60.412 61.300 -0.083 0.000 1.188 21 I CB 1.721 39.680 38.000 -0.067 0.000 1.342 21 I HN 0.430 nan 8.210 nan 0.000 0.457 22 I N 6.527 127.057 120.570 -0.067 0.000 2.312 22 I HA 0.116 4.298 4.170 0.020 0.000 0.291 22 I C -0.641 175.454 176.117 -0.037 0.000 1.031 22 I CA -0.527 60.740 61.300 -0.055 0.000 1.293 22 I CB 0.103 38.076 38.000 -0.044 0.000 1.403 22 I HN 0.526 nan 8.210 nan 0.000 0.484 23 Y N 9.288 129.508 120.300 -0.133 0.000 2.404 23 Y HA 0.371 4.933 4.550 0.020 0.000 0.344 23 Y C -2.174 173.680 175.900 -0.078 0.000 0.970 23 Y CA -2.257 55.784 58.100 -0.099 0.000 1.180 23 Y CB 1.199 39.579 38.460 -0.133 0.000 1.138 23 Y HN 0.400 nan 8.280 nan 0.000 0.510 24 P HA 0.023 nan 4.420 nan 0.000 0.275 24 P C -0.683 176.581 177.300 -0.060 0.000 1.276 24 P CA -0.294 62.728 63.100 -0.130 0.000 0.782 24 P CB 0.585 32.185 31.700 -0.166 0.000 0.851 25 L N 4.715 125.964 121.223 0.043 0.000 2.578 25 L HA 0.025 4.376 4.340 0.020 0.000 0.279 25 L C 0.016 176.906 176.870 0.033 0.000 1.227 25 L CA 1.145 56.013 54.840 0.046 0.000 0.900 25 L CB -1.134 40.878 42.059 -0.078 0.000 1.144 25 L HN 0.475 nan 8.230 nan 0.000 0.496 26 D N 3.037 123.486 120.400 0.081 0.000 3.437 26 D HA -0.109 4.542 4.640 0.020 0.000 0.243 26 D C -0.600 175.704 176.300 0.007 0.000 1.104 26 D CA 1.260 55.291 54.000 0.052 0.000 1.009 26 D CB -1.085 39.728 40.800 0.023 0.000 0.937 26 D HN 0.905 nan 8.370 nan 0.000 0.417 27 A N 0.080 122.904 122.820 0.006 0.000 2.475 27 A HA 0.844 5.175 4.320 0.020 0.000 0.301 27 A C 1.167 178.755 177.584 0.005 0.000 1.059 27 A CA -0.042 51.945 52.037 -0.083 0.000 0.710 27 A CB 1.656 20.492 19.000 -0.273 0.000 1.288 27 A HN 0.485 nan 8.150 nan 0.000 0.408 28 A N 1.041 123.861 122.820 -0.000 0.000 1.958 28 A HA 0.354 4.686 4.320 0.020 0.000 0.221 28 A C 1.409 179.048 177.584 0.091 0.000 1.178 28 A CA 2.655 54.714 52.037 0.036 0.000 0.642 28 A CB -0.451 18.555 19.000 0.009 0.000 0.816 28 A HN 2.625 nan 8.150 nan 0.000 0.453 29 G N -3.526 105.293 108.800 0.031 0.000 2.320 29 G HA2 0.521 4.493 3.960 0.020 0.000 0.296 29 G HA3 0.521 4.493 3.960 0.020 0.000 0.296 29 G C -0.932 173.917 174.900 -0.085 0.000 1.306 29 G CA 0.035 45.195 45.100 0.100 0.000 0.836 29 G HN 1.406 nan 8.290 nan 0.000 0.517 30 V N -2.665 117.267 119.914 0.031 0.000 3.001 30 V HA 0.909 5.041 4.120 0.020 0.000 0.314 30 V C -0.143 175.965 176.094 0.024 0.000 1.099 30 V CA -1.227 61.053 62.300 -0.034 0.000 0.989 30 V CB 2.065 33.847 31.823 -0.069 0.000 1.040 30 V HN 0.843 nan 8.190 nan 0.000 0.434 31 M N 2.694 122.290 119.600 -0.007 0.000 2.436 31 M HA 0.744 5.236 4.480 0.020 0.000 0.331 31 M C -1.073 175.227 176.300 -0.001 0.000 1.135 31 M CA -0.613 54.686 55.300 -0.002 0.000 0.987 31 M CB 1.785 34.376 32.600 -0.015 0.000 1.687 31 M HN 0.602 nan 8.290 nan 0.000 0.445 32 V N 1.294 121.211 119.914 0.006 0.000 2.686 32 V HA 0.349 4.481 4.120 0.020 0.000 0.306 32 V C -0.009 176.095 176.094 0.018 0.000 1.065 32 V CA -0.727 61.580 62.300 0.012 0.000 0.894 32 V CB 2.303 34.138 31.823 0.021 0.000 1.004 32 V HN 0.946 nan 8.190 nan 0.000 0.424 33 S N 2.554 118.267 115.700 0.021 0.000 2.565 33 S HA 0.596 5.078 4.470 0.020 0.000 0.276 33 S C -0.375 174.260 174.600 0.058 0.000 1.326 33 S CA -0.314 57.905 58.200 0.033 0.000 1.045 33 S CB 1.117 64.332 63.200 0.026 0.000 0.918 33 S HN 0.512 nan 8.310 nan 0.000 0.505 34 V N 4.470 124.438 119.914 0.089 0.000 2.482 34 V HA 0.444 4.575 4.120 0.020 0.000 0.295 34 V C -0.255 175.906 176.094 0.112 0.000 1.026 34 V CA -0.760 61.611 62.300 0.118 0.000 0.856 34 V CB 1.603 33.547 31.823 0.203 0.000 1.001 34 V HN 0.762 nan 8.190 nan 0.000 0.424 35 K N 3.570 124.011 120.400 0.069 0.000 2.292 35 K HA 0.537 4.868 4.320 0.020 0.000 0.257 35 K C -0.466 176.148 176.600 0.023 0.000 0.940 35 K CA -0.633 55.682 56.287 0.047 0.000 0.811 35 K CB 1.338 33.857 32.500 0.032 0.000 1.120 35 K HN 0.680 nan 8.250 nan 0.000 0.428 36 N N 1.977 120.678 118.700 0.002 0.000 2.422 36 N HA 0.084 4.835 4.740 0.020 0.000 0.266 36 N C 0.035 175.509 175.510 -0.059 0.000 1.007 36 N CA -0.252 52.772 53.050 -0.043 0.000 0.941 36 N CB 1.465 39.909 38.487 -0.071 0.000 1.115 36 N HN 0.672 nan 8.380 nan 0.000 0.492 37 T N -0.612 113.904 114.554 -0.064 0.000 3.001 37 T HA 0.163 4.525 4.350 0.020 0.000 0.251 37 T C 0.597 175.240 174.700 -0.094 0.000 1.040 37 T CA -0.173 61.894 62.100 -0.054 0.000 0.985 37 T CB 0.049 68.906 68.868 -0.017 0.000 1.011 37 T HN 0.295 nan 8.240 nan 0.000 0.509 38 Q N 3.049 122.735 119.800 -0.191 0.000 2.614 38 Q HA 0.139 4.490 4.340 0.020 0.000 0.244 38 Q C 0.385 176.199 176.000 -0.311 0.000 1.097 38 Q CA 0.571 56.160 55.803 -0.356 0.000 0.986 38 Q CB 0.277 28.452 28.738 -0.937 0.000 1.308 38 Q HN 0.660 nan 8.270 nan 0.000 0.546 39 D N -1.508 118.741 120.400 -0.253 0.000 2.463 39 D HA 0.098 4.750 4.640 0.020 0.000 0.224 39 D C -0.351 175.939 176.300 -0.018 0.000 1.174 39 D CA -0.204 53.743 54.000 -0.088 0.000 0.829 39 D CB -0.456 40.352 40.800 0.014 0.000 0.993 39 D HN 0.393 nan 8.370 nan 0.000 0.497 40 Y N -3.174 117.124 120.300 -0.002 0.000 2.570 40 Y HA 0.776 5.337 4.550 0.018 0.000 0.345 40 Y C -2.981 172.901 175.900 -0.030 0.000 1.014 40 Y CA -3.772 54.318 58.100 -0.018 0.000 1.063 40 Y CB 0.109 38.550 38.460 -0.031 0.000 1.272 40 Y HN -0.365 nan 8.280 nan 0.000 0.477 41 P HA 0.133 nan 4.420 nan 0.000 0.265 41 P C -0.884 176.501 177.300 0.141 0.000 1.187 41 P CA 0.136 63.300 63.100 0.106 0.000 0.766 41 P CB 0.686 32.436 31.700 0.084 0.000 0.820 42 V N 0.983 120.908 119.914 0.019 0.000 3.078 42 V HA 0.476 4.608 4.120 0.020 0.000 0.311 42 V C -0.915 175.122 176.094 -0.095 0.000 1.138 42 V CA -1.013 61.281 62.300 -0.009 0.000 1.007 42 V CB 2.481 34.282 31.823 -0.037 0.000 1.045 42 V HN 0.296 nan 8.190 nan 0.000 0.432 43 L N 3.604 124.767 121.223 -0.100 0.000 2.265 43 L HA 0.538 4.890 4.340 0.020 0.000 0.289 43 L C -0.869 175.881 176.870 -0.201 0.000 1.033 43 L CA -0.315 54.436 54.840 -0.148 0.000 0.814 43 L CB 1.264 43.275 42.059 -0.079 0.000 1.203 43 L HN 0.584 nan 8.230 nan 0.000 0.423 44 I N 4.516 124.851 120.570 -0.392 0.000 2.331 44 I HA 0.300 4.482 4.170 0.020 0.000 0.292 44 I C 0.088 176.071 176.117 -0.223 0.000 0.998 44 I CA -0.323 60.744 61.300 -0.389 0.000 1.267 44 I CB 1.687 39.231 38.000 -0.761 0.000 1.386 44 I HN 0.632 nan 8.210 nan 0.000 0.476 45 Q N 4.596 124.352 119.800 -0.072 0.000 2.325 45 Q HA 0.477 4.828 4.340 0.020 0.000 0.270 45 Q C -1.321 174.706 176.000 0.046 0.000 1.020 45 Q CA -0.388 55.421 55.803 0.010 0.000 0.785 45 Q CB 1.654 30.402 28.738 0.016 0.000 1.259 45 Q HN 0.711 nan 8.270 nan 0.000 0.452 46 S N 2.811 118.554 115.700 0.071 0.000 2.501 46 S HA 0.794 5.276 4.470 0.020 0.000 0.301 46 S C -0.921 173.677 174.600 -0.005 0.000 1.096 46 S CA -0.793 57.438 58.200 0.051 0.000 1.063 46 S CB 1.524 64.775 63.200 0.086 0.000 1.042 46 S HN 0.568 nan 8.310 nan 0.000 0.494 47 R N 0.780 121.228 120.500 -0.086 0.000 2.707 47 R HA 0.630 4.982 4.340 0.020 0.000 0.272 47 R C -1.427 174.617 176.300 -0.426 0.000 1.011 47 R CA -0.422 55.517 56.100 -0.267 0.000 0.893 47 R CB 1.088 31.164 30.300 -0.374 0.000 1.233 47 R HN 0.629 nan 8.270 nan 0.000 0.464 48 I N 2.231 122.509 120.570 -0.486 0.000 2.530 48 I HA 0.509 4.691 4.170 0.020 0.000 0.297 48 I C -0.780 175.037 176.117 -0.500 0.000 1.011 48 I CA -0.697 60.369 61.300 -0.391 0.000 1.107 48 I CB 1.503 39.427 38.000 -0.128 0.000 1.285 48 I HN 0.520 nan 8.210 nan 0.000 0.436 61 F N -0.088 119.850 119.950 -0.019 0.000 2.410 61 F HA 0.684 5.223 4.527 0.020 0.000 0.324 61 F C 0.288 176.057 175.800 -0.052 0.000 1.093 61 F CA -0.552 57.410 58.000 -0.064 0.000 1.028 61 F CB 1.725 40.651 39.000 -0.122 0.000 1.309 61 F HN 0.077 nan 8.300 nan 0.000 0.499 62 V N 1.712 121.725 119.914 0.165 0.000 2.969 62 V HA 0.735 4.867 4.120 0.020 0.000 0.304 62 V C -1.806 174.341 176.094 0.090 0.000 1.192 62 V CA -0.585 61.765 62.300 0.083 0.000 0.962 62 V CB 2.167 34.013 31.823 0.038 0.000 1.045 62 V HN 0.487 nan 8.190 nan 0.000 0.428 63 V N 3.955 123.903 119.914 0.056 0.000 2.769 63 V HA 0.817 4.949 4.120 0.020 0.000 0.312 63 V C -0.148 175.971 176.094 0.041 0.000 1.061 63 V CA -0.458 61.873 62.300 0.052 0.000 0.931 63 V CB 2.063 33.908 31.823 0.038 0.000 1.010 63 V HN 0.956 nan 8.190 nan 0.000 0.433 64 T N 4.483 119.054 114.554 0.028 0.000 3.071 64 T HA 0.481 4.842 4.350 0.020 0.000 0.311 64 T C -2.945 171.719 174.700 -0.061 0.000 1.042 64 T CA -0.837 61.264 62.100 0.001 0.000 1.028 64 T CB 2.381 71.249 68.868 0.001 0.000 1.068 64 T HN 0.581 nan 8.240 nan 0.000 0.451 65 P HA 0.205 nan 4.420 nan 0.000 0.268 65 P C -2.061 175.301 177.300 0.102 0.000 1.205 65 P CA -1.209 61.894 63.100 0.004 0.000 0.771 65 P CB 0.475 32.173 31.700 -0.002 0.000 0.858 66 P HA 0.020 nan 4.420 nan 0.000 0.231 66 P C 0.134 177.516 177.300 0.135 0.000 1.158 66 P CA 0.895 64.053 63.100 0.098 0.000 0.763 66 P CB 0.315 32.052 31.700 0.061 0.000 0.805 67 L N -0.322 121.020 121.223 0.198 0.000 2.787 67 L HA 0.481 4.833 4.340 0.020 0.000 0.260 67 L C -1.590 175.451 176.870 0.285 0.000 0.921 67 L CA -0.808 54.140 54.840 0.180 0.000 0.984 67 L CB 1.097 43.211 42.059 0.091 0.000 1.519 67 L HN -0.060 nan 8.230 nan 0.000 0.452 68 F N 2.274 122.233 119.950 0.016 0.000 2.741 68 F HA 0.647 5.187 4.527 0.021 0.000 0.313 68 F C -1.587 174.223 175.800 0.016 0.000 1.153 68 F CA -1.007 57.002 58.000 0.015 0.000 0.931 68 F CB 1.317 40.325 39.000 0.013 0.000 1.335 68 F HN 0.524 nan 8.300 nan 0.000 0.460 69 R N 2.083 122.600 120.500 0.027 0.000 2.368 69 R HA 0.730 5.082 4.340 0.020 0.000 0.302 69 R C -2.095 174.192 176.300 -0.021 0.000 1.002 69 R CA -0.817 55.243 56.100 -0.067 0.000 0.929 69 R CB 1.679 31.994 30.300 0.026 0.000 1.073 69 R HN 0.860 nan 8.270 nan 0.000 0.464 70 L N 4.117 125.275 121.223 -0.109 0.000 2.404 70 L HA 0.330 4.681 4.340 0.020 0.000 0.272 70 L C -1.091 175.775 176.870 -0.007 0.000 0.980 70 L CA -0.464 54.370 54.840 -0.009 0.000 0.836 70 L CB 1.628 43.654 42.059 -0.054 0.000 1.238 70 L HN 0.627 nan 8.230 nan 0.000 0.408 71 D N 2.788 123.204 120.400 0.026 0.000 2.361 71 D HA 0.367 5.019 4.640 0.020 0.000 0.239 71 D C 0.110 176.405 176.300 -0.008 0.000 1.200 71 D CA 0.289 54.299 54.000 0.017 0.000 0.915 71 D CB 0.959 41.776 40.800 0.029 0.000 1.170 71 D HN 0.712 nan 8.370 nan 0.000 0.444 72 A N 1.692 124.501 122.820 -0.018 0.000 2.548 72 A HA 0.063 4.394 4.320 0.020 0.000 0.247 72 A C 0.817 178.381 177.584 -0.033 0.000 1.067 72 A CA 0.132 52.136 52.037 -0.055 0.000 0.757 72 A CB -0.052 18.927 19.000 -0.036 0.000 0.996 72 A HN 0.603 nan 8.150 nan 0.000 0.504 73 K N -0.344 120.029 120.400 -0.044 0.000 3.587 73 K HA -0.144 4.188 4.320 0.020 0.000 0.294 73 K C 0.096 176.696 176.600 0.001 0.000 1.279 73 K CA 1.470 57.745 56.287 -0.019 0.000 1.004 73 K CB -1.529 30.964 32.500 -0.011 0.000 1.276 73 K HN 0.867 nan 8.250 nan 0.000 0.459 74 Q N 1.514 121.320 119.800 0.010 0.000 2.417 74 Q HA 0.159 4.510 4.340 0.020 0.000 0.241 74 Q C 0.944 176.972 176.000 0.048 0.000 1.008 74 Q CA 0.391 56.214 55.803 0.032 0.000 0.901 74 Q CB 0.807 29.573 28.738 0.047 0.000 1.259 74 Q HN 0.334 nan 8.270 nan 0.000 0.489 75 Q N 0.972 120.807 119.800 0.060 0.000 2.458 75 Q HA 0.629 4.981 4.340 0.020 0.000 0.282 75 Q C -1.130 174.926 176.000 0.094 0.000 1.106 75 Q CA -0.936 54.915 55.803 0.080 0.000 0.814 75 Q CB 1.955 30.724 28.738 0.052 0.000 1.425 75 Q HN 0.498 nan 8.270 nan 0.000 0.437 76 N N -0.847 117.919 118.700 0.110 0.000 2.396 76 N HA 0.423 5.175 4.740 0.020 0.000 0.275 76 N C -1.556 173.940 175.510 -0.023 0.000 1.218 76 N CA -0.305 52.758 53.050 0.021 0.000 0.812 76 N CB 2.349 40.824 38.487 -0.020 0.000 1.592 76 N HN 0.607 nan 8.380 nan 0.000 0.480 77 S N 0.697 116.342 115.700 -0.093 0.000 2.632 77 S HA 0.617 5.099 4.470 0.020 0.000 0.271 77 S C -0.305 174.223 174.600 -0.120 0.000 1.260 77 S CA -0.612 57.545 58.200 -0.072 0.000 1.010 77 S CB 0.512 63.675 63.200 -0.061 0.000 0.965 77 S HN 0.371 nan 8.310 nan 0.000 0.534 78 L N 1.553 122.745 121.223 -0.051 0.000 2.362 78 L HA 0.593 4.944 4.340 0.020 0.000 0.271 78 L C -0.032 176.833 176.870 -0.009 0.000 1.002 78 L CA -0.737 54.078 54.840 -0.042 0.000 0.818 78 L CB 1.789 43.861 42.059 0.021 0.000 1.298 78 L HN 0.542 nan 8.230 nan 0.000 0.420 79 R N 3.398 123.898 120.500 -0.000 0.000 2.246 79 R HA 0.513 4.864 4.340 0.020 0.000 0.332 79 R C -0.910 175.441 176.300 0.085 0.000 0.974 79 R CA -0.516 55.607 56.100 0.038 0.000 0.837 79 R CB 0.656 30.971 30.300 0.024 0.000 1.145 79 R HN 0.471 nan 8.270 nan 0.000 0.467 80 I N 3.546 124.199 120.570 0.139 0.000 2.396 80 I HA 0.502 4.683 4.170 0.020 0.000 0.292 80 I C 0.051 176.388 176.117 0.366 0.000 0.999 80 I CA -0.467 60.963 61.300 0.216 0.000 1.310 80 I CB 1.199 39.326 38.000 0.211 0.000 1.404 80 I HN 0.783 nan 8.210 nan 0.000 0.496 81 A N 6.168 129.187 122.820 0.332 0.000 2.547 81 A HA 0.536 4.867 4.320 0.020 0.000 0.297 81 A C -0.776 176.803 177.584 -0.009 0.000 1.056 81 A CA -0.786 51.411 52.037 0.267 0.000 0.688 81 A CB 1.554 20.647 19.000 0.155 0.000 1.282 81 A HN 0.735 nan 8.150 nan 0.000 0.400 82 Q N 1.758 121.378 119.800 -0.301 0.000 2.279 82 Q HA 0.599 4.951 4.340 0.020 0.000 0.256 82 Q C 0.910 176.692 176.000 -0.364 0.000 0.937 82 Q CA -0.098 55.203 55.803 -0.837 0.000 0.933 82 Q CB 1.510 29.706 28.738 -0.904 0.000 1.189 82 Q HN 1.269 nan 8.270 nan 0.000 0.417 83 A N 4.219 126.842 122.820 -0.329 0.000 1.954 83 A HA -0.151 4.181 4.320 0.020 0.000 0.222 83 A C 1.641 179.153 177.584 -0.121 0.000 1.199 83 A CA 1.920 53.859 52.037 -0.164 0.000 0.657 83 A CB -1.340 nan 19.000 nan 0.000 0.823 83 A HN 1.803 nan 8.150 nan 0.000 0.463 84 G N -2.780 105.944 108.800 -0.127 0.000 2.164 84 G HA2 0.173 4.145 3.960 0.020 0.000 0.212 84 G HA3 0.173 4.145 3.960 0.020 0.000 0.212 84 G C 0.607 175.491 174.900 -0.026 0.000 1.031 84 G CA 0.420 45.494 45.100 -0.044 0.000 0.730 84 G HN 1.501 nan 8.290 nan 0.000 0.501 85 G N -1.475 107.290 108.800 -0.059 0.000 2.537 85 G HA2 0.794 4.766 3.960 0.020 0.000 0.297 85 G HA3 0.794 4.766 3.960 0.020 0.000 0.297 85 G C 0.723 175.573 174.900 -0.084 0.000 1.310 85 G CA 0.066 45.114 45.100 -0.085 0.000 1.027 85 G HN 1.580 nan 8.290 nan 0.000 0.505 86 V N -0.680 119.167 119.914 -0.111 0.000 2.493 86 V HA 0.470 4.602 4.120 0.020 0.000 0.292 86 V C -0.491 175.494 176.094 -0.183 0.000 1.016 86 V CA 0.429 62.681 62.300 -0.079 0.000 1.097 86 V CB -0.520 nan 31.823 nan 0.000 0.947 86 V HN 0.429 nan 8.190 nan 0.000 0.479 87 F N 5.447 125.384 119.950 -0.022 0.000 2.507 87 F HA 0.660 5.198 4.527 0.019 0.000 0.327 87 F C -1.790 174.006 175.800 -0.007 0.000 1.068 87 F CA -2.124 55.872 58.000 -0.006 0.000 0.965 87 F CB 2.195 41.199 39.000 0.006 0.000 1.192 87 F HN 0.425 nan 8.300 nan 0.000 0.476 88 P HA 0.234 nan 4.420 nan 0.000 0.275 88 P C -0.066 177.289 177.300 0.092 0.000 1.227 88 P CA -0.345 62.815 63.100 0.099 0.000 0.781 88 P CB 0.798 32.535 31.700 0.062 0.000 0.906 89 R N 1.853 122.377 120.500 0.039 0.000 2.265 89 R HA 0.005 4.357 4.340 0.020 0.000 0.194 89 R C 0.919 177.198 176.300 -0.035 0.000 0.931 89 R CA 0.643 56.750 56.100 0.010 0.000 1.032 89 R CB -0.519 29.787 30.300 0.010 0.000 0.980 89 R HN 0.575 nan 8.270 nan 0.000 0.497 90 D N 1.453 121.826 120.400 -0.045 0.000 2.269 90 D HA -0.100 4.552 4.640 0.020 0.000 0.208 90 D C 0.566 176.779 176.300 -0.145 0.000 0.963 90 D CA 0.768 54.717 54.000 -0.084 0.000 0.864 90 D CB 0.194 40.952 40.800 -0.070 0.000 0.936 90 D HN 0.302 nan 8.370 nan 0.000 0.505 91 K N -1.110 119.212 120.400 -0.130 0.000 2.466 91 K HA 0.432 4.764 4.320 0.020 0.000 0.277 91 K C -0.801 175.725 176.600 -0.124 0.000 1.039 91 K CA -0.949 55.226 56.287 -0.187 0.000 0.904 91 K CB 1.488 33.889 32.500 -0.165 0.000 1.506 91 K HN -0.226 nan 8.250 nan 0.000 0.441 92 E N 0.727 120.855 120.200 -0.120 0.000 2.373 92 E HA 0.228 4.590 4.350 0.020 0.000 0.263 92 E C -0.704 175.990 176.600 0.157 0.000 1.073 92 E CA -0.331 56.084 56.400 0.025 0.000 0.894 92 E CB 1.614 31.388 29.700 0.123 0.000 1.008 92 E HN 0.390 nan 8.360 nan 0.000 0.420 93 S N 1.114 116.914 115.700 0.168 0.000 2.648 93 S HA 0.561 5.043 4.470 0.020 0.000 0.305 93 S C -1.213 173.407 174.600 0.033 0.000 1.094 93 S CA -0.708 57.627 58.200 0.225 0.000 0.983 93 S CB 1.110 64.504 63.200 0.324 0.000 1.101 93 S HN 0.314 nan 8.310 nan 0.000 0.514 94 L N 2.609 123.802 121.223 -0.050 0.000 2.372 94 L HA 0.614 4.965 4.340 0.020 0.000 0.274 94 L C -1.172 175.541 176.870 -0.261 0.000 0.988 94 L CA -0.234 54.366 54.840 -0.399 0.000 0.833 94 L CB 0.993 42.555 42.059 -0.828 0.000 1.236 94 L HN 0.376 nan 8.230 nan 0.000 0.410 95 K N 3.338 123.523 120.400 -0.358 0.000 2.295 95 K HA 0.515 4.846 4.320 0.020 0.000 0.239 95 K C -1.662 174.670 176.600 -0.446 0.000 0.991 95 K CA -0.339 55.802 56.287 -0.243 0.000 0.845 95 K CB 1.689 34.063 32.500 -0.209 0.000 1.197 95 K HN 0.513 nan 8.250 nan 0.000 0.441 96 W N 1.548 122.821 121.300 -0.045 0.000 2.532 96 W HA 0.375 5.051 4.660 0.027 0.000 0.321 96 W C -0.404 176.089 176.519 -0.043 0.000 1.037 96 W CA -0.779 56.557 57.345 -0.014 0.000 1.220 96 W CB 1.007 30.527 29.460 0.099 0.000 1.361 96 W HN 0.229 nan 8.180 nan 0.000 0.468 97 L N 5.116 126.433 121.223 0.156 0.000 2.265 97 L HA 0.578 4.929 4.340 0.020 0.000 0.288 97 L C -0.742 176.217 176.870 0.147 0.000 1.058 97 L CA -0.245 54.635 54.840 0.068 0.000 0.809 97 L CB 0.124 42.185 42.059 0.003 0.000 1.179 97 L HN 0.441 nan 8.230 nan 0.000 0.429 98 c N 4.686 123.348 118.600 0.103 0.000 2.345 98 c HA 0.671 5.253 4.570 0.020 0.000 0.323 98 c C -0.190 173.956 174.090 0.092 0.000 1.276 98 c CA -0.935 55.481 56.329 0.146 0.000 1.543 98 c CB 1.187 43.858 42.510 0.269 0.000 2.211 98 c HN 0.591 nan 8.230 nan 0.000 0.493 99 V N 4.165 124.134 119.914 0.092 0.000 2.350 99 V HA 0.362 4.494 4.120 0.020 0.000 0.285 99 V C 0.062 176.195 176.094 0.064 0.000 1.014 99 V CA -0.480 61.864 62.300 0.073 0.000 0.831 99 V CB 1.233 33.100 31.823 0.074 0.000 1.000 99 V HN 0.800 nan 8.190 nan 0.000 0.433 100 K N 3.069 123.501 120.400 0.054 0.000 2.172 100 K HA 0.662 4.994 4.320 0.020 0.000 0.276 100 K C 0.258 176.864 176.600 0.010 0.000 1.013 100 K CA -0.279 56.034 56.287 0.044 0.000 0.913 100 K CB 1.426 33.956 32.500 0.050 0.000 1.055 100 K HN 0.841 nan 8.250 nan 0.000 0.461 101 G N 4.107 112.919 108.800 0.020 0.000 2.417 101 G HA2 0.570 4.542 3.960 0.020 0.000 0.320 101 G HA3 0.570 4.542 3.960 0.020 0.000 0.320 101 G C -0.887 174.014 174.900 0.002 0.000 1.204 101 G CA -0.652 44.443 45.100 -0.009 0.000 0.923 101 G HN 0.541 nan 8.290 nan 0.000 0.466 102 I N 3.279 123.834 120.570 -0.024 0.000 2.569 102 I HA 0.494 4.676 4.170 0.020 0.000 0.296 102 I C -2.201 173.897 176.117 -0.030 0.000 1.028 102 I CA -2.279 59.007 61.300 -0.024 0.000 1.082 102 I CB 3.095 41.081 38.000 -0.023 0.000 1.264 102 I HN 0.298 nan 8.210 nan 0.000 0.429 119 K N 0.722 121.155 120.400 0.054 0.000 2.270 119 K HA 0.216 4.548 4.320 0.020 0.000 0.276 119 K C -0.285 176.386 176.600 0.119 0.000 1.023 119 K CA -0.340 55.993 56.287 0.077 0.000 0.955 119 K CB 0.427 32.955 32.500 0.047 0.000 0.975 119 K HN -0.134 nan 8.250 nan 0.000 0.471 120 F N 3.489 123.443 119.950 0.007 0.000 2.529 120 F HA 0.167 4.705 4.527 0.019 0.000 0.365 120 F C -0.225 175.586 175.800 0.017 0.000 1.102 120 F CA 0.005 58.012 58.000 0.011 0.000 1.271 120 F CB 0.429 39.434 39.000 0.008 0.000 1.120 120 F HN 0.488 nan 8.300 nan 0.000 0.579 121 N N 6.600 124.816 118.700 -0.805 0.000 2.519 121 N HA 0.403 5.154 4.740 0.020 0.000 0.291 121 N C -2.573 172.485 175.510 -0.753 0.000 1.107 121 N CA -2.054 50.615 53.050 -0.635 0.000 0.904 121 N CB 2.118 40.453 38.487 -0.253 0.000 1.500 121 N HN 0.150 nan 8.380 nan 0.000 0.510 122 P HA 0.140 nan 4.420 nan 0.000 0.245 122 P C -0.170 177.033 177.300 -0.161 0.000 1.212 122 P CA 0.598 63.453 63.100 -0.409 0.000 0.774 122 P CB 0.483 32.058 31.700 -0.208 0.000 0.999 123 D N -0.831 119.480 120.400 -0.147 0.000 2.333 123 D HA -0.006 4.646 4.640 0.020 0.000 0.208 123 D C 1.640 177.913 176.300 -0.044 0.000 0.984 123 D CA 0.879 54.835 54.000 -0.073 0.000 0.873 123 D CB 0.118 40.881 40.800 -0.062 0.000 0.935 123 D HN 0.088 nan 8.370 nan 0.000 0.521 124 K N -0.165 120.207 120.400 -0.046 0.000 2.287 124 K HA 0.092 4.424 4.320 0.020 0.000 0.199 124 K C 1.013 177.706 176.600 0.156 0.000 1.061 124 K CA 0.515 56.820 56.287 0.030 0.000 0.976 124 K CB 0.634 33.139 32.500 0.008 0.000 0.898 124 K HN -0.150 nan 8.250 nan 0.000 0.492 125 D N -0.272 120.199 120.400 0.118 0.000 2.327 125 D HA 0.030 4.681 4.640 0.020 0.000 0.205 125 D C -0.237 176.306 176.300 0.406 0.000 0.989 125 D CA 0.403 54.573 54.000 0.283 0.000 0.873 125 D CB 0.626 41.586 40.800 0.266 0.000 0.955 125 D HN -0.130 nan 8.370 nan 0.000 0.515 126 V N 0.146 120.209 119.914 0.249 0.000 2.472 126 V HA 0.712 4.844 4.120 0.020 0.000 0.290 126 V C 0.864 177.030 176.094 0.120 0.000 1.037 126 V CA 0.165 62.598 62.300 0.222 0.000 0.908 126 V CB 1.266 33.177 31.823 0.147 0.000 0.985 126 V HN 0.377 nan 8.190 nan 0.000 0.454 127 G N 3.421 112.293 108.800 0.121 0.000 2.278 127 G HA2 0.132 4.104 3.960 0.020 0.000 0.265 127 G HA3 0.132 4.104 3.960 0.020 0.000 0.265 127 G C -1.325 173.532 174.900 -0.071 0.000 1.329 127 G CA -0.322 44.746 45.100 -0.052 0.000 1.017 127 G HN 0.742 nan 8.290 nan 0.000 0.472 128 V N 0.773 120.556 119.914 -0.218 0.000 2.394 128 V HA 0.726 4.857 4.120 0.020 0.000 0.282 128 V C -0.593 175.316 176.094 -0.309 0.000 1.031 128 V CA -0.320 61.914 62.300 -0.109 0.000 0.881 128 V CB 0.745 32.550 31.823 -0.029 0.000 0.982 128 V HN 0.550 nan 8.190 nan 0.000 0.451 129 F N 3.442 123.411 119.950 0.031 0.000 2.522 129 F HA 0.791 5.329 4.527 0.018 0.000 0.324 129 F C 0.116 175.933 175.800 0.028 0.000 1.077 129 F CA -0.912 57.103 58.000 0.025 0.000 0.944 129 F CB 2.149 41.154 39.000 0.007 0.000 1.175 129 F HN 0.373 nan 8.300 nan 0.000 0.468 130 V N 0.009 120.048 119.914 0.208 0.000 2.864 130 V HA 0.733 4.865 4.120 0.020 0.000 0.314 130 V C -0.916 175.247 176.094 0.115 0.000 1.073 130 V CA -0.806 61.591 62.300 0.161 0.000 0.956 130 V CB 1.772 33.713 31.823 0.196 0.000 1.023 130 V HN 0.812 nan 8.190 nan 0.000 0.435 131 Q N 1.731 121.591 119.800 0.101 0.000 2.416 131 Q HA 0.774 5.126 4.340 0.020 0.000 0.281 131 Q C -1.818 174.258 176.000 0.127 0.000 1.067 131 Q CA -0.581 55.215 55.803 -0.011 0.000 0.809 131 Q CB 3.243 31.932 28.738 -0.082 0.000 1.418 131 Q HN 0.894 nan 8.270 nan 0.000 0.411 132 F N -1.214 118.761 119.950 0.042 0.000 2.619 132 F HA 0.899 5.438 4.527 0.019 0.000 0.308 132 F C -1.274 174.563 175.800 0.060 0.000 1.097 132 F CA -1.192 56.841 58.000 0.054 0.000 0.953 132 F CB 1.008 40.048 39.000 0.068 0.000 1.287 132 F HN 0.506 nan 8.300 nan 0.000 0.446 133 A N 2.653 125.598 122.820 0.209 0.000 2.312 133 A HA 0.838 5.170 4.320 0.020 0.000 0.328 133 A C -1.465 176.259 177.584 0.234 0.000 1.158 133 A CA -0.740 51.384 52.037 0.145 0.000 0.821 133 A CB 1.278 20.325 19.000 0.078 0.000 1.170 133 A HN 0.961 nan 8.150 nan 0.000 0.490 134 I N 1.376 122.059 120.570 0.188 0.000 2.533 134 I HA 0.491 4.673 4.170 0.020 0.000 0.290 134 I C -1.134 175.045 176.117 0.103 0.000 1.056 134 I CA -0.604 60.799 61.300 0.171 0.000 1.057 134 I CB 1.970 40.098 38.000 0.212 0.000 1.240 134 I HN 0.564 nan 8.210 nan 0.000 0.423 135 N N 6.051 124.800 118.700 0.081 0.000 2.479 135 N HA 0.424 5.175 4.740 0.020 0.000 0.261 135 N C -1.409 174.137 175.510 0.060 0.000 0.979 135 N CA -0.361 52.729 53.050 0.068 0.000 0.930 135 N CB 0.842 39.364 38.487 0.059 0.000 1.172 135 N HN 0.605 nan 8.380 nan 0.000 0.499 136 N N 2.383 121.126 118.700 0.071 0.000 2.443 136 N HA 0.466 5.218 4.740 0.020 0.000 0.295 136 N C -1.189 174.381 175.510 0.099 0.000 1.076 136 N CA -0.261 52.834 53.050 0.074 0.000 0.919 136 N CB 1.185 39.717 38.487 0.075 0.000 1.176 136 N HN 0.448 nan 8.380 nan 0.000 0.487 137 c N 3.571 122.238 118.600 0.112 0.000 2.383 137 c HA 0.487 5.069 4.570 0.020 0.000 0.330 137 c C -0.164 174.125 174.090 0.332 0.000 1.168 137 c CA -0.991 55.464 56.329 0.210 0.000 1.374 137 c CB -0.734 41.863 42.510 0.145 0.000 2.014 137 c HN 0.562 nan 8.230 nan 0.000 0.439 138 I N 1.225 121.962 120.570 0.279 0.000 2.488 138 I HA 0.439 4.620 4.170 0.020 0.000 0.299 138 I C 0.285 176.465 176.117 0.104 0.000 0.984 138 I CA -0.615 60.801 61.300 0.195 0.000 1.250 138 I CB 0.334 38.368 38.000 0.056 0.000 1.389 138 I HN 0.391 nan 8.210 nan 0.000 0.488 139 K N 3.427 123.696 120.400 -0.219 0.000 2.382 139 K HA 0.324 4.656 4.320 0.020 0.000 0.275 139 K C -0.754 175.570 176.600 -0.460 0.000 1.009 139 K CA -0.409 55.411 56.287 -0.778 0.000 0.970 139 K CB 0.586 32.614 32.500 -0.787 0.000 0.934 139 K HN 0.447 nan 8.250 nan 0.000 0.479 140 L N 5.012 125.919 121.223 -0.526 0.000 2.295 140 L HA 0.288 4.639 4.340 0.020 0.000 0.281 140 L C -1.454 175.158 176.870 -0.430 0.000 1.018 140 L CA -0.650 53.954 54.840 -0.393 0.000 0.841 140 L CB 0.820 42.638 42.059 -0.401 0.000 1.218 140 L HN 0.425 nan 8.230 nan 0.000 0.424 141 L N 6.330 127.357 121.223 -0.327 0.000 2.261 141 L HA 0.420 4.772 4.340 0.020 0.000 0.289 141 L C -0.562 176.213 176.870 -0.158 0.000 1.059 141 L CA 0.028 54.699 54.840 -0.282 0.000 0.816 141 L CB 1.252 43.174 42.059 -0.228 0.000 1.191 141 L HN 0.440 nan 8.230 nan 0.000 0.431 142 V N 6.058 125.883 119.914 -0.148 0.000 2.339 142 V HA 0.352 4.484 4.120 0.020 0.000 0.261 142 V C 0.404 176.470 176.094 -0.047 0.000 1.058 142 V CA -0.555 61.695 62.300 -0.083 0.000 0.897 142 V CB 0.272 31.988 31.823 -0.178 0.000 1.052 142 V HN 0.712 nan 8.190 nan 0.000 0.480 143 R N 6.623 127.114 120.500 -0.016 0.000 2.247 143 R HA 0.411 4.763 4.340 0.020 0.000 0.329 143 R C -2.759 173.525 176.300 -0.026 0.000 1.014 143 R CA -1.836 54.257 56.100 -0.011 0.000 0.907 143 R CB 1.252 31.572 30.300 0.033 0.000 1.146 143 R HN 0.375 nan 8.270 nan 0.000 0.499 144 P HA -0.022 nan 4.420 nan 0.000 0.265 144 P C -0.392 176.889 177.300 -0.031 0.000 1.193 144 P CA 0.101 63.176 63.100 -0.042 0.000 0.765 144 P CB 0.662 32.332 31.700 -0.050 0.000 0.823 145 N N 2.314 121.002 118.700 -0.020 0.000 2.137 145 N HA -0.253 4.499 4.740 0.020 0.000 0.190 145 N C 0.782 176.289 175.510 -0.005 0.000 1.017 145 N CA 1.488 54.532 53.050 -0.010 0.000 0.859 145 N CB -0.919 37.561 38.487 -0.011 0.000 1.002 145 N HN 0.469 nan 8.380 nan 0.000 0.428 146 E N 0.127 120.319 120.200 -0.014 0.000 2.463 146 E HA 0.024 4.385 4.350 0.020 0.000 0.201 146 E C -0.038 176.549 176.600 -0.021 0.000 1.045 146 E CA 0.286 56.678 56.400 -0.013 0.000 0.872 146 E CB -0.040 29.650 29.700 -0.018 0.000 0.797 146 E HN 0.446 nan 8.360 nan 0.000 0.538 147 L N 2.691 123.890 121.223 -0.040 0.000 2.326 147 L HA 0.158 4.510 4.340 0.020 0.000 0.278 147 L C 0.510 177.397 176.870 0.028 0.000 1.092 147 L CA -0.833 53.958 54.840 -0.082 0.000 0.810 147 L CB 0.630 42.556 42.059 -0.223 0.000 1.153 147 L HN 0.071 nan 8.230 nan 0.000 0.439 148 K N 3.186 123.623 120.400 0.061 0.000 2.205 148 K HA 0.532 4.864 4.320 0.020 0.000 0.279 148 K C 0.321 177.181 176.600 0.433 0.000 1.027 148 K CA 0.337 56.747 56.287 0.206 0.000 0.932 148 K CB 1.060 33.685 32.500 0.209 0.000 1.032 148 K HN 0.758 nan 8.250 nan 0.000 0.466 149 G N 2.355 111.369 108.800 0.358 0.000 2.552 149 G HA2 -0.285 3.686 3.960 0.020 0.000 0.265 149 G HA3 -0.285 3.686 3.960 0.020 0.000 0.265 149 G C -0.568 174.519 174.900 0.312 0.000 1.234 149 G CA 0.480 45.793 45.100 0.355 0.000 0.944 149 G HN 1.443 nan 8.290 nan 0.000 0.568 150 T N -2.841 111.736 114.554 0.039 0.000 2.883 150 T HA 0.730 5.092 4.350 0.020 0.000 0.301 150 T C -1.517 172.730 174.700 -0.755 0.000 1.158 150 T CA -0.375 61.447 62.100 -0.462 0.000 1.007 150 T CB 2.657 71.428 68.868 -0.162 0.000 1.186 150 T HN 0.492 nan 8.240 nan 0.000 0.499 151 P HA -0.191 nan 4.420 nan 0.000 0.216 151 P C 1.672 178.937 177.300 -0.059 0.000 1.167 151 P CA 1.271 64.088 63.100 -0.473 0.000 0.914 151 P CB -0.214 31.348 31.700 -0.231 0.000 0.793 152 I N 0.309 120.853 120.570 -0.044 0.000 2.141 152 I HA -0.326 3.856 4.170 0.020 0.000 0.243 152 I C 2.506 178.652 176.117 0.048 0.000 1.035 152 I CA 2.000 63.323 61.300 0.039 0.000 1.302 152 I CB -1.431 36.577 38.000 0.014 0.000 1.006 152 I HN 0.087 nan 8.210 nan 0.000 0.413 153 Q N -0.993 118.808 119.800 0.001 0.000 2.508 153 Q HA -0.122 4.230 4.340 0.020 0.000 0.214 153 Q C 1.237 177.013 176.000 -0.374 0.000 0.979 153 Q CA 1.261 56.959 55.803 -0.175 0.000 0.911 153 Q CB -0.155 28.417 28.738 -0.278 0.000 0.969 153 Q HN 0.546 nan 8.270 nan 0.000 0.504 154 F N -1.341 118.614 119.950 0.008 0.000 2.798 154 F HA 0.362 4.901 4.527 0.020 0.000 0.328 154 F C 1.779 177.593 175.800 0.024 0.000 1.098 154 F CA -0.083 57.940 58.000 0.038 0.000 1.172 154 F CB 0.270 39.335 39.000 0.109 0.000 1.072 154 F HN -0.049 nan 8.300 nan 0.000 0.555 155 A N 0.493 123.403 122.820 0.150 0.000 1.972 155 A HA -0.228 4.103 4.320 0.020 0.000 0.219 155 A C 2.116 179.698 177.584 -0.004 0.000 1.169 155 A CA 2.081 54.217 52.037 0.164 0.000 0.635 155 A CB -0.583 18.573 19.000 0.260 0.000 0.810 155 A HN 0.485 nan 8.150 nan 0.000 0.446 156 E N 0.387 120.318 120.200 -0.449 0.000 2.150 156 E HA -0.192 4.170 4.350 0.020 0.000 0.193 156 E C 1.005 177.643 176.600 0.064 0.000 0.985 156 E CA 1.375 57.420 56.400 -0.591 0.000 0.814 156 E CB -0.215 29.198 29.700 -0.478 0.000 0.752 156 E HN 0.508 nan 8.360 nan 0.000 0.466 157 N N 0.637 119.384 118.700 0.078 0.000 2.571 157 N HA 0.016 4.768 4.740 0.020 0.000 0.189 157 N C -0.086 175.468 175.510 0.073 0.000 1.154 157 N CA 0.346 53.462 53.050 0.111 0.000 0.907 157 N CB -0.110 38.461 38.487 0.140 0.000 0.977 157 N HN 0.261 nan 8.380 nan 0.000 0.449 158 L N 0.937 122.185 121.223 0.041 0.000 2.485 158 L HA 0.041 4.393 4.340 0.020 0.000 0.275 158 L C 0.863 177.635 176.870 -0.162 0.000 1.207 158 L CA 0.093 54.791 54.840 -0.236 0.000 0.855 158 L CB 0.432 42.120 42.059 -0.617 0.000 1.114 158 L HN 0.117 nan 8.230 nan 0.000 0.485 159 S N 1.150 116.658 115.700 -0.320 0.000 2.599 159 S HA 0.719 5.200 4.470 0.020 0.000 0.287 159 S C -1.444 172.928 174.600 -0.381 0.000 1.105 159 S CA -0.870 57.260 58.200 -0.117 0.000 0.899 159 S CB 1.679 64.880 63.200 0.003 0.000 1.100 159 S HN 0.452 nan 8.310 nan 0.000 0.482 160 W N 0.880 122.156 121.300 -0.039 0.000 2.882 160 W HA 0.777 5.448 4.660 0.018 0.000 0.345 160 W C -0.171 176.331 176.519 -0.028 0.000 1.125 160 W CA -0.513 56.800 57.345 -0.053 0.000 1.167 160 W CB 1.780 31.203 29.460 -0.062 0.000 1.431 160 W HN 1.030 nan 8.180 nan 0.000 0.543 161 K N -0.886 119.623 120.400 0.180 0.000 2.578 161 K HA 0.823 5.154 4.320 0.020 0.000 0.287 161 K C -2.110 174.521 176.600 0.051 0.000 1.010 161 K CA -0.875 55.467 56.287 0.093 0.000 0.889 161 K CB 1.799 34.324 32.500 0.041 0.000 1.514 161 K HN 0.288 nan 8.250 nan 0.000 0.424 162 V N 1.308 121.244 119.914 0.036 0.000 2.656 162 V HA 0.311 4.443 4.120 0.020 0.000 0.307 162 V C -0.850 175.255 176.094 0.018 0.000 1.051 162 V CA -0.504 61.806 62.300 0.017 0.000 0.893 162 V CB 1.681 33.528 31.823 0.039 0.000 0.999 162 V HN 0.880 nan 8.190 nan 0.000 0.426 163 D N 2.690 123.091 120.400 0.002 0.000 3.222 163 D HA 0.308 4.959 4.640 0.020 0.000 0.190 163 D C 1.293 177.592 176.300 -0.002 0.000 1.235 163 D CA 0.402 54.400 54.000 -0.004 0.000 1.213 163 D CB 0.259 41.045 40.800 -0.025 0.000 1.103 163 D HN 0.673 nan 8.370 nan 0.000 0.468 164 G N -0.666 108.125 108.800 -0.016 0.000 2.800 164 G HA2 0.319 4.291 3.960 0.020 0.000 0.268 164 G HA3 0.319 4.291 3.960 0.020 0.000 0.268 164 G C 1.023 175.917 174.900 -0.010 0.000 0.707 164 G CA 0.760 45.851 45.100 -0.015 0.000 2.070 164 G HN 0.676 nan 8.290 nan 0.000 0.579 165 G N 0.080 108.885 108.800 0.009 0.000 2.245 165 G HA2 -0.300 3.672 3.960 0.020 0.000 0.264 165 G HA3 -0.300 3.672 3.960 0.020 0.000 0.264 165 G C 0.615 175.532 174.900 0.028 0.000 0.985 165 G CA 0.754 45.869 45.100 0.025 0.000 0.625 165 G HN 0.717 nan 8.290 nan 0.000 0.536 166 K N -0.043 120.358 120.400 0.002 0.000 2.110 166 K HA 0.617 4.948 4.320 0.020 0.000 0.263 166 K C -0.227 176.377 176.600 0.007 0.000 0.975 166 K CA -1.047 55.241 56.287 0.001 0.000 0.895 166 K CB 1.914 34.380 32.500 -0.056 0.000 1.060 166 K HN 0.146 nan 8.250 nan 0.000 0.448 167 L N 4.827 126.076 121.223 0.043 0.000 2.363 167 L HA 0.274 4.625 4.340 0.020 0.000 0.286 167 L C -0.892 176.103 176.870 0.208 0.000 1.106 167 L CA 0.244 55.107 54.840 0.038 0.000 0.859 167 L CB -0.387 41.606 42.059 -0.110 0.000 1.223 167 L HN 0.470 nan 8.230 nan 0.000 0.446 168 I N 5.024 125.654 120.570 0.099 0.000 2.365 168 I HA 0.527 4.708 4.170 0.020 0.000 0.291 168 I C 0.448 176.561 176.117 -0.007 0.000 1.004 168 I CA -0.267 61.050 61.300 0.029 0.000 1.311 168 I CB 1.340 39.302 38.000 -0.062 0.000 1.401 168 I HN 0.779 nan 8.210 nan 0.000 0.491 169 A N 5.412 128.130 122.820 -0.171 0.000 2.337 169 A HA 0.630 4.962 4.320 0.020 0.000 0.329 169 A C -0.593 176.721 177.584 -0.450 0.000 1.146 169 A CA -0.509 51.107 52.037 -0.701 0.000 0.800 169 A CB 1.239 19.583 19.000 -1.094 0.000 1.220 169 A HN 0.751 nan 8.150 nan 0.000 0.472 170 E N 1.557 121.455 120.200 -0.503 0.000 2.183 170 E HA 0.418 4.779 4.350 0.020 0.000 0.271 170 E C -0.977 175.441 176.600 -0.304 0.000 0.919 170 E CA -0.616 55.601 56.400 -0.305 0.000 0.781 170 E CB 1.057 30.635 29.700 -0.203 0.000 1.140 170 E HN 0.531 nan 8.360 nan 0.000 0.402 171 N N 5.132 123.712 118.700 -0.200 0.000 2.518 171 N HA 0.306 5.058 4.740 0.020 0.000 0.254 171 N C -2.194 173.249 175.510 -0.112 0.000 0.979 171 N CA -2.486 50.472 53.050 -0.153 0.000 0.930 171 N CB 1.692 40.100 38.487 -0.132 0.000 1.152 171 N HN 0.337 nan 8.380 nan 0.000 0.505 172 P HA 0.024 nan 4.420 nan 0.000 0.245 172 P C 0.281 177.536 177.300 -0.074 0.000 1.206 172 P CA 0.188 63.254 63.100 -0.056 0.000 0.781 172 P CB 0.270 31.964 31.700 -0.010 0.000 0.994 173 S N 1.903 117.555 115.700 -0.081 0.000 2.576 173 S HA 0.171 4.652 4.470 0.020 0.000 0.276 173 S C -1.165 173.269 174.600 -0.277 0.000 1.339 173 S CA -1.291 56.805 58.200 -0.174 0.000 1.039 173 S CB 0.195 63.365 63.200 -0.050 0.000 0.902 173 S HN -0.032 nan 8.310 nan 0.000 0.516 174 P HA 0.017 nan 4.420 nan 0.000 0.226 174 P C -0.166 176.785 177.300 -0.580 0.000 1.153 174 P CA 0.753 63.523 63.100 -0.549 0.000 0.777 174 P CB -0.107 31.150 31.700 -0.739 0.000 0.794 175 F N -1.141 118.653 119.950 -0.261 0.000 2.377 175 F HA 0.321 4.859 4.527 0.019 0.000 0.328 175 F C 1.131 176.856 175.800 -0.124 0.000 1.094 175 F CA -1.184 56.734 58.000 -0.136 0.000 1.093 175 F CB -0.017 38.929 39.000 -0.090 0.000 1.214 175 F HN -0.252 nan 8.300 nan 0.000 0.518 176 Y N 2.472 122.822 120.300 0.083 0.000 2.620 176 Y HA 0.104 4.666 4.550 0.019 0.000 0.330 176 Y C 0.391 176.334 175.900 0.072 0.000 1.186 176 Y CA 0.106 58.211 58.100 0.008 0.000 1.467 176 Y CB 0.340 38.712 38.460 -0.146 0.000 1.262 176 Y HN 0.228 nan 8.280 nan 0.000 0.550 177 M N 3.846 123.569 119.600 0.205 0.000 2.047 177 M HA 0.173 4.664 4.480 0.020 0.000 0.342 177 M C -0.803 175.634 176.300 0.228 0.000 1.058 177 M CA -0.679 54.734 55.300 0.188 0.000 0.991 177 M CB 0.683 33.362 32.600 0.132 0.000 1.474 177 M HN 0.566 nan 8.290 nan 0.000 0.419 178 N N 3.162 121.986 118.700 0.205 0.000 2.448 178 N HA 0.266 5.018 4.740 0.020 0.000 0.250 178 N C -0.690 174.944 175.510 0.207 0.000 1.136 178 N CA -0.123 53.044 53.050 0.197 0.000 0.953 178 N CB 0.140 38.707 38.487 0.133 0.000 1.251 178 N HN 0.476 nan 8.380 nan 0.000 0.502 179 I N 1.134 121.842 120.570 0.229 0.000 2.517 179 I HA 0.154 4.336 4.170 0.020 0.000 0.285 179 I C 1.537 177.772 176.117 0.197 0.000 1.106 179 I CA 0.472 61.923 61.300 0.251 0.000 1.402 179 I CB 1.093 39.263 38.000 0.283 0.000 1.399 179 I HN 0.622 nan 8.210 nan 0.000 0.535 180 G N 5.287 114.203 108.800 0.193 0.000 2.759 180 G HA2 0.133 4.105 3.960 0.020 0.000 0.208 180 G HA3 0.133 4.105 3.960 0.020 0.000 0.208 180 G C 0.287 175.260 174.900 0.123 0.000 1.076 180 G CA -0.019 45.164 45.100 0.140 0.000 0.789 180 G HN 0.500 nan 8.290 nan 0.000 0.546 181 E N -0.233 120.056 120.200 0.148 0.000 2.290 181 E HA 0.559 4.921 4.350 0.020 0.000 0.274 181 E C -2.215 174.470 176.600 0.142 0.000 0.889 181 E CA -0.743 55.725 56.400 0.114 0.000 0.760 181 E CB 2.484 32.234 29.700 0.085 0.000 1.206 181 E HN 0.032 nan 8.360 nan 0.000 0.419 182 L N 3.655 124.925 121.223 0.079 0.000 2.596 182 L HA 0.402 4.753 4.340 0.020 0.000 0.265 182 L C -1.343 175.524 176.870 -0.006 0.000 0.962 182 L CA -0.078 54.783 54.840 0.034 0.000 0.891 182 L CB 1.797 43.818 42.059 -0.063 0.000 1.248 182 L HN 0.537 nan 8.230 nan 0.000 0.410 183 T N 1.338 115.892 114.554 -0.000 0.000 2.829 183 T HA 0.715 5.076 4.350 0.020 0.000 0.280 183 T C -0.842 173.889 174.700 0.051 0.000 0.999 183 T CA -0.500 61.608 62.100 0.013 0.000 0.983 183 T CB 1.558 70.427 68.868 0.002 0.000 0.968 183 T HN 0.374 nan 8.240 nan 0.000 0.446 184 F N 2.261 122.145 119.950 -0.109 0.000 2.507 184 F HA 0.607 5.145 4.527 0.019 0.000 0.328 184 F C 0.801 176.567 175.800 -0.057 0.000 1.136 184 F CA -0.671 57.264 58.000 -0.107 0.000 0.930 184 F CB 1.106 40.044 39.000 -0.105 0.000 1.166 184 F HN 1.180 nan 8.300 nan 0.000 0.436 185 G N 3.983 112.444 108.800 -0.565 0.000 2.393 185 G HA2 0.087 4.059 3.960 0.020 0.000 0.299 185 G HA3 0.087 4.059 3.960 0.020 0.000 0.299 185 G C 1.115 175.878 174.900 -0.228 0.000 0.990 185 G CA 0.712 45.526 45.100 -0.477 0.000 1.118 185 G HN 2.278 nan 8.290 nan 0.000 0.513 186 G N -1.245 107.475 108.800 -0.133 0.000 2.186 186 G HA2 -0.318 3.654 3.960 0.020 0.000 0.266 186 G HA3 -0.318 3.654 3.960 0.020 0.000 0.266 186 G C 0.458 175.325 174.900 -0.054 0.000 0.982 186 G CA 1.340 46.393 45.100 -0.078 0.000 0.670 186 G HN 0.957 nan 8.290 nan 0.000 0.533 187 K N 0.502 120.872 120.400 -0.050 0.000 2.345 187 K HA 0.572 4.904 4.320 0.020 0.000 0.255 187 K C 0.194 176.808 176.600 0.023 0.000 0.934 187 K CA -0.120 56.160 56.287 -0.013 0.000 0.801 187 K CB 1.782 34.273 32.500 -0.016 0.000 1.137 187 K HN 0.373 nan 8.250 nan 0.000 0.424 188 S N 3.787 119.503 115.700 0.026 0.000 2.565 188 S HA 0.457 4.939 4.470 0.020 0.000 0.274 188 S C 0.157 174.786 174.600 0.048 0.000 1.309 188 S CA -0.644 57.576 58.200 0.033 0.000 1.043 188 S CB 0.302 63.520 63.200 0.029 0.000 0.939 188 S HN 0.355 nan 8.310 nan 0.000 0.504 189 I N 3.751 124.342 120.570 0.035 0.000 2.441 189 I HA 0.420 4.602 4.170 0.020 0.000 0.295 189 I C -2.320 173.837 176.117 0.067 0.000 0.994 189 I CA -2.715 58.612 61.300 0.045 0.000 1.144 189 I CB 0.778 38.758 38.000 -0.033 0.000 1.314 189 I HN 0.509 nan 8.210 nan 0.000 0.445 190 P HA -0.002 nan 4.420 nan 0.000 0.258 190 P C 0.258 177.714 177.300 0.259 0.000 1.172 190 P CA 0.309 63.517 63.100 0.180 0.000 0.762 190 P CB 0.251 32.074 31.700 0.206 0.000 0.764 191 S N 3.368 119.195 115.700 0.212 0.000 2.606 191 S HA 0.226 4.707 4.470 0.020 0.000 0.257 191 S C -0.145 174.694 174.600 0.398 0.000 1.327 191 S CA 0.170 58.524 58.200 0.256 0.000 0.984 191 S CB 0.439 63.737 63.200 0.164 0.000 0.941 191 S HN 0.685 nan 8.310 nan 0.000 0.576 192 H N -0.143 119.071 119.070 0.240 0.000 2.988 192 H HA 0.166 4.733 4.556 0.018 0.000 0.284 192 H C -1.609 173.621 175.328 -0.164 0.000 1.284 192 H CA -0.610 55.357 56.048 -0.135 0.000 1.431 192 H CB 0.258 29.754 29.762 -0.444 0.000 1.954 192 H HN 0.841 nan 8.280 nan 0.000 0.509 193 Y N 2.603 122.775 120.300 -0.212 0.000 2.330 193 Y HA 0.465 5.027 4.550 0.020 0.000 0.341 193 Y C -0.058 175.839 175.900 -0.005 0.000 1.278 193 Y CA -0.918 57.167 58.100 -0.025 0.000 1.453 193 Y CB 0.360 38.808 38.460 -0.021 0.000 1.342 193 Y HN 0.270 nan 8.280 nan 0.000 0.590 194 I N 3.901 124.679 120.570 0.346 0.000 2.390 194 I HA 0.272 4.454 4.170 0.020 0.000 0.283 194 I C -2.635 173.528 176.117 0.076 0.000 1.016 194 I CA -2.509 58.904 61.300 0.188 0.000 1.151 194 I CB 1.025 39.062 38.000 0.062 0.000 1.293 194 I HN 0.480 nan 8.210 nan 0.000 0.458 195 P HA 0.165 nan 4.420 nan 0.000 0.269 195 P C -2.608 174.412 177.300 -0.467 0.000 1.215 195 P CA -1.050 61.706 63.100 -0.574 0.000 0.780 195 P CB -0.175 31.408 31.700 -0.194 0.000 0.898 196 P HA 0.062 nan 4.420 nan 0.000 0.276 196 P C -0.121 177.033 177.300 -0.244 0.000 1.244 196 P CA -0.190 62.702 63.100 -0.346 0.000 0.801 196 P CB 0.349 31.836 31.700 -0.355 0.000 1.006 197 K N -1.363 118.928 120.400 -0.181 0.000 3.078 197 K HA -0.147 4.185 4.320 0.020 0.000 0.261 197 K C 0.403 176.935 176.600 -0.114 0.000 0.947 197 K CA 0.679 56.886 56.287 -0.133 0.000 0.702 197 K CB -1.605 30.821 32.500 -0.124 0.000 1.318 197 K HN 0.565 nan 8.250 nan 0.000 0.473 198 S N -1.398 114.231 115.700 -0.118 0.000 2.873 198 S HA 0.606 5.088 4.470 0.020 0.000 0.303 198 S C -1.172 173.379 174.600 -0.081 0.000 1.222 198 S CA 0.036 58.184 58.200 -0.087 0.000 0.923 198 S CB 2.089 65.241 63.200 -0.079 0.000 1.286 198 S HN 0.375 nan 8.310 nan 0.000 0.571 199 T N -1.040 113.487 114.554 -0.044 0.000 2.864 199 T HA 0.713 5.075 4.350 0.020 0.000 0.299 199 T C -1.793 172.933 174.700 0.043 0.000 1.166 199 T CA -0.591 61.475 62.100 -0.055 0.000 1.007 199 T CB 1.712 70.522 68.868 -0.096 0.000 1.219 199 T HN 0.692 nan 8.240 nan 0.000 0.506 200 W N 0.666 121.821 121.300 -0.241 0.000 3.217 200 W HA 0.646 5.316 4.660 0.016 0.000 0.323 200 W C -1.979 174.283 176.519 -0.429 0.000 1.216 200 W CA -1.098 56.034 57.345 -0.355 0.000 1.194 200 W CB 2.131 31.339 29.460 -0.420 0.000 1.397 200 W HN 1.116 nan 8.180 nan 0.000 0.537 201 A N 4.700 126.781 122.820 -1.232 0.000 2.319 201 A HA 0.738 5.070 4.320 0.020 0.000 0.310 201 A C -1.921 175.193 177.584 -0.783 0.000 1.152 201 A CA -0.417 51.175 52.037 -0.742 0.000 0.783 201 A CB 0.550 19.229 19.000 -0.535 0.000 1.184 201 A HN 0.402 nan 8.150 nan 0.000 0.474 202 F N 1.245 121.122 119.950 -0.122 0.000 2.450 202 F HA 0.382 4.920 4.527 0.018 0.000 0.332 202 F C 0.291 176.086 175.800 -0.009 0.000 1.093 202 F CA -0.411 57.599 58.000 0.018 0.000 1.003 202 F CB 1.475 40.573 39.000 0.164 0.000 1.151 202 F HN 0.469 nan 8.300 nan 0.000 0.474 203 D N 2.598 123.120 120.400 0.203 0.000 2.304 203 D HA 0.463 5.115 4.640 0.020 0.000 0.247 203 D C -0.033 176.358 176.300 0.152 0.000 1.089 203 D CA 0.113 54.188 54.000 0.126 0.000 0.910 203 D CB 1.238 42.092 40.800 0.089 0.000 1.199 203 D HN 0.288 nan 8.370 nan 0.000 0.426 214 V N 1.515 121.497 119.914 0.114 0.000 2.656 214 V HA 0.658 4.790 4.120 0.020 0.000 0.307 214 V C -0.062 176.041 176.094 0.014 0.000 1.051 214 V CA -0.528 61.758 62.300 -0.023 0.000 0.893 214 V CB 1.824 33.325 31.823 -0.536 0.000 0.999 214 V HN 0.645 nan 8.190 nan 0.000 0.426 215 S N 2.662 118.374 115.700 0.020 0.000 2.568 215 S HA 0.890 5.372 4.470 0.020 0.000 0.293 215 S C -1.450 173.263 174.600 0.188 0.000 1.089 215 S CA -0.636 57.585 58.200 0.036 0.000 0.945 215 S CB 1.946 65.116 63.200 -0.050 0.000 1.077 215 S HN 0.916 nan 8.310 nan 0.000 0.485 216 W N 0.891 122.203 121.300 0.021 0.000 3.248 216 W HA 0.741 5.413 4.660 0.019 0.000 0.311 216 W C -1.786 174.828 176.519 0.160 0.000 1.258 216 W CA -0.961 56.434 57.345 0.083 0.000 1.191 216 W CB 0.616 30.176 29.460 0.167 0.000 1.389 216 W HN 0.490 nan 8.180 nan 0.000 0.561 217 R N 3.056 123.732 120.500 0.294 0.000 2.670 217 R HA 0.683 5.034 4.340 0.020 0.000 0.289 217 R C -0.012 176.503 176.300 0.358 0.000 0.965 217 R CA -1.030 55.209 56.100 0.231 0.000 0.899 217 R CB 2.439 32.797 30.300 0.098 0.000 1.173 217 R HN 0.699 nan 8.270 nan 0.000 0.456 218 I N -0.932 119.857 120.570 0.364 0.000 3.078 218 I HA 0.506 4.687 4.170 0.020 0.000 0.318 218 I C -0.321 175.905 176.117 0.182 0.000 1.016 218 I CA -0.842 60.634 61.300 0.293 0.000 1.130 218 I CB 0.867 39.048 38.000 0.302 0.000 1.397 218 I HN 0.428 nan 8.210 nan 0.000 0.570 219 I N 3.209 123.864 120.570 0.143 0.000 2.315 219 I HA 0.231 4.413 4.170 0.020 0.000 0.291 219 I C -0.257 175.902 176.117 0.070 0.000 1.006 219 I CA -0.511 60.846 61.300 0.094 0.000 1.265 219 I CB 0.733 38.781 38.000 0.080 0.000 1.387 219 I HN 0.732 nan 8.210 nan 0.000 0.475 220 N N 3.474 122.206 118.700 0.054 0.000 2.381 220 N HA 0.051 4.803 4.740 0.020 0.000 0.254 220 N C -0.116 175.404 175.510 0.016 0.000 1.264 220 N CA -0.490 52.579 53.050 0.032 0.000 0.942 220 N CB 0.379 38.882 38.487 0.027 0.000 1.190 220 N HN 0.405 nan 8.380 nan 0.000 0.495 221 D N -1.179 119.223 120.400 0.003 0.000 2.348 221 D HA -0.046 4.606 4.640 0.020 0.000 0.248 221 D C -0.086 176.214 176.300 -0.000 0.000 1.142 221 D CA 0.684 54.682 54.000 -0.003 0.000 0.904 221 D CB -0.219 40.574 40.800 -0.012 0.000 0.901 221 D HN 0.572 nan 8.370 nan 0.000 0.523 222 Q N -0.670 119.133 119.800 0.005 0.000 2.182 222 Q HA 0.302 4.653 4.340 0.020 0.000 0.270 222 Q C 1.207 177.213 176.000 0.009 0.000 0.861 222 Q CA -0.176 55.630 55.803 0.005 0.000 1.098 222 Q CB 1.101 29.841 28.738 0.004 0.000 1.188 222 Q HN 0.230 nan 8.270 nan 0.000 0.464 223 G N 0.335 109.142 108.800 0.012 0.000 2.284 223 G HA2 -0.340 3.632 3.960 0.020 0.000 0.268 223 G HA3 -0.340 3.632 3.960 0.020 0.000 0.268 223 G C 0.524 175.438 174.900 0.023 0.000 0.980 223 G CA 0.220 45.330 45.100 0.017 0.000 0.631 223 G HN 0.566 nan 8.290 nan 0.000 0.548 224 G N -0.913 107.900 108.800 0.022 0.000 2.528 224 G HA2 0.612 4.584 3.960 0.020 0.000 0.289 224 G HA3 0.612 4.584 3.960 0.020 0.000 0.289 224 G C -0.097 174.823 174.900 0.033 0.000 1.192 224 G CA -0.876 44.238 45.100 0.023 0.000 0.921 224 G HN 0.581 nan 8.290 nan 0.000 0.512 225 L N 0.725 121.967 121.223 0.031 0.000 2.276 225 L HA 0.249 4.601 4.340 0.020 0.000 0.286 225 L C 0.380 177.269 176.870 0.031 0.000 1.061 225 L CA -0.679 54.186 54.840 0.042 0.000 0.807 225 L CB 1.418 43.499 42.059 0.037 0.000 1.177 225 L HN 0.630 nan 8.230 nan 0.000 0.429 226 D N 2.366 122.798 120.400 0.053 0.000 2.447 226 D HA 0.186 4.838 4.640 0.020 0.000 0.265 226 D C 0.224 176.519 176.300 -0.008 0.000 1.250 226 D CA -0.385 53.642 54.000 0.044 0.000 1.046 226 D CB 0.731 41.595 40.800 0.106 0.000 1.095 226 D HN 0.420 nan 8.370 nan 0.000 0.555 227 R N -0.313 120.145 120.500 -0.070 0.000 2.801 227 R HA 0.381 4.733 4.340 0.020 0.000 0.273 227 R C -0.349 175.697 176.300 -0.424 0.000 1.080 227 R CA -0.797 55.153 56.100 -0.250 0.000 1.197 227 R CB 0.004 30.104 30.300 -0.333 0.000 1.109 227 R HN 0.371 nan 8.270 nan 0.000 0.535 228 L N 0.988 121.891 121.223 -0.534 0.000 2.325 228 L HA 0.390 4.742 4.340 0.020 0.000 0.279 228 L C -1.332 174.990 176.870 -0.913 0.000 1.054 228 L CA -0.373 54.138 54.840 -0.549 0.000 0.804 228 L CB 0.840 42.704 42.059 -0.325 0.000 1.200 228 L HN 0.538 nan 8.230 nan 0.000 0.436 229 Y N 1.625 121.489 120.300 -0.727 0.000 2.602 229 Y HA 0.733 5.294 4.550 0.019 0.000 0.342 229 Y C 0.056 175.512 175.900 -0.740 0.000 1.029 229 Y CA -0.839 56.767 58.100 -0.823 0.000 1.080 229 Y CB 2.256 40.011 38.460 -1.174 0.000 1.284 229 Y HN 0.508 nan 8.280 nan 0.000 0.485 230 S N 0.883 116.447 115.700 -0.227 0.000 2.548 230 S HA 0.732 5.213 4.470 0.020 0.000 0.286 230 S C -1.018 173.669 174.600 0.144 0.000 1.098 230 S CA -1.090 57.085 58.200 -0.043 0.000 0.930 230 S CB 2.353 65.535 63.200 -0.031 0.000 1.070 230 S HN 0.555 nan 8.310 nan 0.000 0.480 231 K N 0.633 121.174 120.400 0.235 0.000 2.305 231 K HA 0.543 4.875 4.320 0.020 0.000 0.268 231 K C -0.819 175.898 176.600 0.195 0.000 1.034 231 K CA -0.793 55.655 56.287 0.268 0.000 0.879 231 K CB 1.170 33.939 32.500 0.448 0.000 1.506 231 K HN 0.467 nan 8.250 nan 0.000 0.425 232 N N -1.074 117.747 118.700 0.202 0.000 3.369 232 N HA 0.629 5.381 4.740 0.020 0.000 0.362 232 N C -1.418 174.208 175.510 0.194 0.000 1.523 232 N CA -0.464 52.690 53.050 0.173 0.000 0.684 232 N CB 1.278 39.844 38.487 0.131 0.000 1.796 232 N HN 0.186 nan 8.380 nan 0.000 0.641 233 V N 0.000 120.011 119.914 0.162 0.000 2.409 233 V HA 0.000 4.132 4.120 0.020 0.000 0.244 233 V CA 0.000 62.392 62.300 0.153 0.000 1.235 233 V CB 0.000 31.923 31.823 0.167 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556