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 2ak4_1_D DATA FIRST_RESID 1 DATA SEQUENCE QKVTQAQTEI SVVEKEDVTL DcVYETRTTY YLFWYKQPPS GELVFLIRRN DATA SEQUENCE SFDQNESGXX RYSWNFQKST SSFNFTITAS QVVDSAVYFc ALSGFYNTXX DATA SEQUENCE XDKLIFGTGT RLQVFPNIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 1 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 2 K N 1.171 121.556 120.400 -0.025 0.000 2.557 2 K HA 0.589 4.907 4.320 -0.003 0.000 0.261 2 K C -1.784 174.828 176.600 0.019 0.000 0.932 2 K CA -0.475 55.810 56.287 -0.003 0.000 0.829 2 K CB 2.216 34.720 32.500 0.007 0.000 1.358 2 K HN 0.331 nan 8.250 nan 0.000 0.430 3 V N 2.388 122.315 119.914 0.021 0.000 2.444 3 V HA 0.446 4.564 4.120 -0.003 0.000 0.294 3 V C -0.700 175.430 176.094 0.060 0.000 1.022 3 V CA -0.684 61.642 62.300 0.044 0.000 0.850 3 V CB 1.721 33.536 31.823 -0.013 0.000 0.992 3 V HN 0.802 nan 8.190 nan 0.000 0.426 4 T N 5.057 119.656 114.554 0.076 0.000 2.772 4 T HA 0.424 4.772 4.350 -0.003 0.000 0.288 4 T C -0.362 174.392 174.700 0.090 0.000 0.994 4 T CA -0.408 61.736 62.100 0.073 0.000 0.951 4 T CB 0.995 69.897 68.868 0.056 0.000 0.933 4 T HN 0.687 nan 8.240 nan 0.000 0.447 5 Q N 1.874 121.730 119.800 0.092 0.000 2.462 5 Q HA 0.484 4.822 4.340 -0.003 0.000 0.247 5 Q C 0.962 177.016 176.000 0.090 0.000 1.044 5 Q CA -0.624 55.243 55.803 0.108 0.000 0.803 5 Q CB 1.373 30.179 28.738 0.113 0.000 1.190 5 Q HN 0.841 nan 8.270 nan 0.000 0.507 6 A N 3.093 125.962 122.820 0.082 0.000 1.969 6 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 6 A C 0.715 178.333 177.584 0.057 0.000 1.169 6 A CA 0.958 53.032 52.037 0.062 0.000 0.635 6 A CB 0.092 19.124 19.000 0.053 0.000 0.810 6 A HN 0.662 nan 8.150 nan 0.000 0.445 7 Q N -0.113 119.725 119.800 0.063 0.000 2.304 7 Q HA 0.329 4.667 4.340 -0.003 0.000 0.260 7 Q C 0.658 176.688 176.000 0.050 0.000 0.965 7 Q CA 0.287 56.120 55.803 0.051 0.000 0.898 7 Q CB 0.990 29.755 28.738 0.046 0.000 1.196 7 Q HN 0.389 nan 8.270 nan 0.000 0.402 8 T N 1.416 115.996 114.554 0.042 0.000 2.818 8 T HA 0.003 4.351 4.350 -0.003 0.000 0.246 8 T C 0.015 174.737 174.700 0.037 0.000 1.036 8 T CA 0.616 62.741 62.100 0.041 0.000 1.160 8 T CB 0.192 69.085 68.868 0.042 0.000 0.869 8 T HN 0.463 nan 8.240 nan 0.000 0.419 9 E N -0.139 120.083 120.200 0.037 0.000 2.266 9 E HA 0.624 4.971 4.350 -0.003 0.000 0.268 9 E C -1.489 175.124 176.600 0.023 0.000 0.879 9 E CA -0.455 55.965 56.400 0.034 0.000 0.762 9 E CB 1.991 31.721 29.700 0.050 0.000 1.199 9 E HN 0.226 nan 8.360 nan 0.000 0.422 10 I N 1.696 122.267 120.570 0.001 0.000 2.533 10 I HA 0.311 4.479 4.170 -0.003 0.000 0.290 10 I C -0.820 175.266 176.117 -0.052 0.000 1.056 10 I CA -0.581 60.706 61.300 -0.023 0.000 1.057 10 I CB 2.215 40.182 38.000 -0.056 0.000 1.240 10 I HN 0.301 nan 8.210 nan 0.000 0.423 11 S N 5.454 121.142 115.700 -0.020 0.000 2.530 11 S HA 0.675 5.143 4.470 -0.003 0.000 0.322 11 S C -0.353 174.237 174.600 -0.017 0.000 1.085 11 S CA -0.671 57.510 58.200 -0.032 0.000 1.096 11 S CB 1.615 64.949 63.200 0.223 0.000 0.988 11 S HN 0.448 nan 8.310 nan 0.000 0.466 12 V N 1.029 120.880 119.914 -0.104 0.000 3.074 12 V HA 0.806 4.924 4.120 -0.003 0.000 0.314 12 V C -0.256 175.825 176.094 -0.023 0.000 1.117 12 V CA -0.904 61.369 62.300 -0.045 0.000 1.014 12 V CB 1.446 33.219 31.823 -0.084 0.000 1.057 12 V HN 0.449 nan 8.190 nan 0.000 0.438 13 V N 0.979 120.909 119.914 0.025 0.000 2.743 13 V HA 0.332 4.450 4.120 -0.003 0.000 0.301 13 V C 0.608 176.692 176.094 -0.017 0.000 1.057 13 V CA -0.514 61.810 62.300 0.040 0.000 1.006 13 V CB 1.134 32.988 31.823 0.053 0.000 1.024 13 V HN 1.053 nan 8.190 nan 0.000 0.473 14 E N 1.484 121.673 120.200 -0.018 0.000 2.760 14 E HA -0.031 4.317 4.350 -0.003 0.000 0.268 14 E C 0.591 177.167 176.600 -0.040 0.000 0.935 14 E CA 1.002 57.380 56.400 -0.036 0.000 0.960 14 E CB 0.110 29.790 29.700 -0.033 0.000 0.931 14 E HN 0.608 nan 8.360 nan 0.000 0.483 15 K N 0.063 120.432 120.400 -0.051 0.000 3.609 15 K HA -0.197 4.121 4.320 -0.003 0.000 0.277 15 K C -0.176 176.387 176.600 -0.061 0.000 1.196 15 K CA 1.681 57.936 56.287 -0.053 0.000 1.022 15 K CB -1.574 30.901 32.500 -0.042 0.000 1.292 15 K HN 0.751 nan 8.250 nan 0.000 0.484 16 E N 1.562 121.724 120.200 -0.064 0.000 2.373 16 E HA 0.208 4.556 4.350 -0.003 0.000 0.267 16 E C -0.218 176.319 176.600 -0.105 0.000 1.032 16 E CA -0.339 56.017 56.400 -0.073 0.000 0.889 16 E CB 0.422 30.085 29.700 -0.063 0.000 0.984 16 E HN 0.221 nan 8.360 nan 0.000 0.425 17 D N 1.235 121.568 120.400 -0.113 0.000 2.313 17 D HA 0.278 4.915 4.640 -0.003 0.000 0.247 17 D C -0.707 175.484 176.300 -0.182 0.000 1.094 17 D CA -0.140 53.768 54.000 -0.154 0.000 0.925 17 D CB 1.597 42.312 40.800 -0.142 0.000 1.188 17 D HN -0.013 nan 8.370 nan 0.000 0.430 18 V N 1.088 120.846 119.914 -0.260 0.000 2.808 18 V HA 0.336 4.454 4.120 -0.003 0.000 0.308 18 V C -0.643 175.212 176.094 -0.397 0.000 1.099 18 V CA -0.464 61.661 62.300 -0.292 0.000 0.920 18 V CB 2.522 34.168 31.823 -0.295 0.000 1.014 18 V HN 0.568 nan 8.190 nan 0.000 0.425 19 T N 6.625 120.989 114.554 -0.316 0.000 2.792 19 T HA 0.638 4.986 4.350 -0.003 0.000 0.280 19 T C -0.610 173.927 174.700 -0.271 0.000 0.990 19 T CA -0.302 61.600 62.100 -0.330 0.000 0.960 19 T CB 0.986 69.732 68.868 -0.203 0.000 0.939 19 T HN 0.377 nan 8.240 nan 0.000 0.439 20 L N 3.527 124.548 121.223 -0.336 0.000 2.287 20 L HA 0.465 4.803 4.340 -0.003 0.000 0.287 20 L C -0.164 176.764 176.870 0.097 0.000 1.022 20 L CA -1.055 53.709 54.840 -0.127 0.000 0.814 20 L CB 0.992 42.936 42.059 -0.191 0.000 1.217 20 L HN 0.503 nan 8.230 nan 0.000 0.420 21 D N 1.730 122.232 120.400 0.169 0.000 2.264 21 D HA 0.279 4.917 4.640 -0.003 0.000 0.249 21 D C -0.660 175.851 176.300 0.353 0.000 1.070 21 D CA -0.128 54.008 54.000 0.227 0.000 0.912 21 D CB 2.045 42.924 40.800 0.133 0.000 1.193 21 D HN 0.393 nan 8.370 nan 0.000 0.427 22 c N 2.688 121.516 118.600 0.379 0.000 2.505 22 c HA 0.507 5.075 4.570 -0.003 0.000 0.342 22 c C -1.041 173.228 174.090 0.299 0.000 1.121 22 c CA -0.344 56.184 56.329 0.332 0.000 1.306 22 c CB -0.159 42.574 42.510 0.371 0.000 1.897 22 c HN 0.361 nan 8.230 nan 0.000 0.446 23 V N 6.949 126.979 119.914 0.193 0.000 2.581 23 V HA 0.702 4.820 4.120 -0.003 0.000 0.303 23 V C -0.608 175.563 176.094 0.128 0.000 1.041 23 V CA -0.464 61.899 62.300 0.104 0.000 0.907 23 V CB 1.452 33.292 31.823 0.030 0.000 0.994 23 V HN 0.859 nan 8.190 nan 0.000 0.442 24 Y N 0.390 120.703 120.300 0.021 0.000 2.588 24 Y HA 0.857 5.405 4.550 -0.004 0.000 0.343 24 Y C -0.759 175.098 175.900 -0.071 0.000 1.065 24 Y CA -1.160 56.917 58.100 -0.039 0.000 1.038 24 Y CB 1.758 40.176 38.460 -0.069 0.000 1.297 24 Y HN 0.394 nan 8.280 nan 0.000 0.467 25 E N 0.304 120.549 120.200 0.074 0.000 2.248 25 E HA 0.771 5.119 4.350 -0.003 0.000 0.267 25 E C -1.408 175.191 176.600 -0.002 0.000 0.877 25 E CA -0.905 55.490 56.400 -0.008 0.000 0.759 25 E CB 2.215 31.896 29.700 -0.031 0.000 1.182 25 E HN 0.772 nan 8.360 nan 0.000 0.418 26 T N 0.518 115.043 114.554 -0.048 0.000 2.933 26 T HA 0.557 4.905 4.350 -0.003 0.000 0.305 26 T C 0.578 175.249 174.700 -0.048 0.000 1.092 26 T CA -0.693 61.331 62.100 -0.128 0.000 1.008 26 T CB 1.609 70.228 68.868 -0.415 0.000 1.102 26 T HN 0.446 nan 8.240 nan 0.000 0.469 27 R N 0.837 121.323 120.500 -0.024 0.000 3.298 27 R HA 0.396 4.734 4.340 -0.003 0.000 0.249 27 R C 1.057 177.397 176.300 0.068 0.000 1.563 27 R CA 0.199 56.313 56.100 0.022 0.000 1.378 27 R CB -1.538 nan 30.300 nan 0.000 1.250 27 R HN 0.766 nan 8.270 nan 0.000 0.580 28 T N -2.350 112.355 114.554 0.253 0.000 2.987 28 T HA 0.151 4.498 4.350 -0.003 0.000 0.248 28 T C 0.443 175.310 174.700 0.278 0.000 0.997 28 T CA 0.595 62.845 62.100 0.251 0.000 1.013 28 T CB 0.728 69.692 68.868 0.160 0.000 1.077 28 T HN 0.366 nan 8.240 nan 0.000 0.483 29 T N 2.358 117.089 114.554 0.295 0.000 2.812 29 T HA 0.678 5.026 4.350 -0.003 0.000 0.282 29 T C -1.744 173.174 174.700 0.363 0.000 0.990 29 T CA -0.675 61.556 62.100 0.218 0.000 0.960 29 T CB 0.790 69.762 68.868 0.175 0.000 0.948 29 T HN 0.405 nan 8.240 nan 0.000 0.438 30 Y N 1.523 121.954 120.300 0.218 0.000 2.779 30 Y HA 0.703 5.251 4.550 -0.004 0.000 0.340 30 Y C -1.796 173.980 175.900 -0.207 0.000 1.252 30 Y CA -1.906 56.175 58.100 -0.032 0.000 1.072 30 Y CB 0.734 39.077 38.460 -0.195 0.000 1.343 30 Y HN 0.688 nan 8.280 nan 0.000 0.450 31 Y N 0.120 120.150 120.300 -0.451 0.000 2.605 31 Y HA 0.911 5.459 4.550 -0.004 0.000 0.343 31 Y C -2.181 173.353 175.900 -0.610 0.000 1.036 31 Y CA -1.968 55.724 58.100 -0.679 0.000 1.065 31 Y CB 1.746 39.635 38.460 -0.952 0.000 1.288 31 Y HN 0.701 nan 8.280 nan 0.000 0.481 32 L N 2.770 123.696 121.223 -0.495 0.000 2.354 32 L HA 0.578 4.916 4.340 -0.003 0.000 0.269 32 L C -1.141 175.634 176.870 -0.158 0.000 1.005 32 L CA -0.523 54.041 54.840 -0.459 0.000 0.819 32 L CB 2.220 43.986 42.059 -0.489 0.000 1.311 32 L HN 0.731 nan 8.230 nan 0.000 0.423 33 F N -0.068 119.844 119.950 -0.063 0.000 2.522 33 F HA 0.436 4.961 4.527 -0.003 0.000 0.324 33 F C -0.849 174.923 175.800 -0.046 0.000 1.077 33 F CA -0.683 57.340 58.000 0.038 0.000 0.944 33 F CB 1.952 41.069 39.000 0.195 0.000 1.175 33 F HN 0.338 nan 8.300 nan 0.000 0.468 34 W N 2.292 123.630 121.300 0.063 0.000 2.587 34 W HA 0.494 5.152 4.660 -0.004 0.000 0.324 34 W C -1.388 175.050 176.519 -0.135 0.000 1.040 34 W CA -0.527 56.803 57.345 -0.025 0.000 1.222 34 W CB 1.338 30.630 29.460 -0.280 0.000 1.381 34 W HN 0.277 nan 8.180 nan 0.000 0.483 35 Y N 2.230 122.722 120.300 0.320 0.000 2.485 35 Y HA 0.397 4.944 4.550 -0.004 0.000 0.345 35 Y C 0.027 176.118 175.900 0.319 0.000 0.998 35 Y CA -1.343 56.906 58.100 0.248 0.000 1.059 35 Y CB 2.131 40.751 38.460 0.266 0.000 1.234 35 Y HN 0.173 nan 8.280 nan 0.000 0.461 36 K N 2.419 122.993 120.400 0.289 0.000 2.182 36 K HA 0.364 4.682 4.320 -0.003 0.000 0.262 36 K C -1.243 175.418 176.600 0.102 0.000 0.957 36 K CA -0.697 55.617 56.287 0.045 0.000 0.842 36 K CB 1.319 33.807 32.500 -0.020 0.000 1.099 36 K HN 0.792 nan 8.250 nan 0.000 0.438 37 Q N 6.142 125.942 119.800 -0.000 0.000 2.454 37 Q HA 0.329 4.667 4.340 -0.003 0.000 0.255 37 Q C -2.398 173.586 176.000 -0.026 0.000 1.034 37 Q CA -2.206 53.639 55.803 0.069 0.000 0.736 37 Q CB 1.471 30.343 28.738 0.223 0.000 1.210 37 Q HN 0.408 nan 8.270 nan 0.000 0.500 38 P HA 0.147 nan 4.420 nan 0.000 0.272 38 P C -2.266 175.040 177.300 0.010 0.000 1.240 38 P CA -1.141 61.951 63.100 -0.014 0.000 0.791 38 P CB 0.520 32.227 31.700 0.012 0.000 0.978 39 P HA -0.178 nan 4.420 nan 0.000 0.218 39 P C 1.873 179.190 177.300 0.028 0.000 1.146 39 P CA 1.629 64.743 63.100 0.025 0.000 0.820 39 P CB -0.264 31.453 31.700 0.028 0.000 0.778 40 S N -2.051 113.665 115.700 0.026 0.000 2.419 40 S HA -0.059 4.409 4.470 -0.003 0.000 0.235 40 S C 1.705 176.320 174.600 0.024 0.000 1.019 40 S CA 1.745 59.960 58.200 0.025 0.000 0.982 40 S CB -0.920 62.295 63.200 0.026 0.000 0.789 40 S HN 0.341 nan 8.310 nan 0.000 0.490 41 G N 0.650 109.467 108.800 0.029 0.000 2.278 41 G HA2 -0.193 3.764 3.960 -0.003 0.000 0.210 41 G HA3 -0.193 3.764 3.960 -0.003 0.000 0.210 41 G C -0.054 174.860 174.900 0.024 0.000 1.000 41 G CA 0.209 45.325 45.100 0.027 0.000 0.635 41 G HN 0.707 nan 8.290 nan 0.000 0.495 42 E N 1.571 121.789 120.200 0.030 0.000 2.392 42 E HA 0.496 4.844 4.350 -0.003 0.000 0.256 42 E C -0.310 176.328 176.600 0.064 0.000 1.145 42 E CA -0.354 56.066 56.400 0.034 0.000 0.929 42 E CB 1.017 30.741 29.700 0.040 0.000 0.998 42 E HN 0.415 nan 8.360 nan 0.000 0.442 43 L N 1.658 122.927 121.223 0.076 0.000 2.296 43 L HA 0.344 4.681 4.340 -0.003 0.000 0.286 43 L C -0.123 176.922 176.870 0.293 0.000 1.023 43 L CA -1.058 53.886 54.840 0.173 0.000 0.812 43 L CB 1.684 43.766 42.059 0.039 0.000 1.223 43 L HN 0.443 nan 8.230 nan 0.000 0.421 44 V N 3.764 123.870 119.914 0.320 0.000 2.495 44 V HA 0.468 4.586 4.120 -0.003 0.000 0.298 44 V C -0.601 175.507 176.094 0.024 0.000 1.031 44 V CA -0.653 61.776 62.300 0.215 0.000 0.871 44 V CB 1.535 33.441 31.823 0.138 0.000 0.988 44 V HN 0.548 nan 8.190 nan 0.000 0.432 45 F N 5.863 125.586 119.950 -0.379 0.000 2.529 45 F HA 0.398 4.923 4.527 -0.003 0.000 0.365 45 F C 0.494 176.047 175.800 -0.412 0.000 1.102 45 F CA 0.216 57.669 58.000 -0.911 0.000 1.271 45 F CB 0.920 39.519 39.000 -0.668 0.000 1.120 45 F HN 0.610 nan 8.300 nan 0.000 0.579 46 L N 5.735 126.284 121.223 -1.124 0.000 2.515 46 L HA 0.366 4.704 4.340 -0.003 0.000 0.202 46 L C -0.030 176.203 176.870 -1.062 0.000 1.056 46 L CA 0.018 54.461 54.840 -0.661 0.000 0.847 46 L CB 0.442 42.311 42.059 -0.316 0.000 1.131 46 L HN 0.537 nan 8.230 nan 0.000 0.484 47 I N -0.373 119.267 120.570 -1.550 0.000 2.882 47 I HA 0.255 4.423 4.170 -0.003 0.000 0.298 47 I C -1.574 174.216 176.117 -0.545 0.000 1.462 47 I CA -0.349 60.274 61.300 -1.129 0.000 1.000 47 I CB 2.874 39.928 38.000 -1.576 0.000 1.340 47 I HN 0.078 nan 8.210 nan 0.000 0.462 48 R N 4.664 125.136 120.500 -0.046 0.000 2.513 48 R HA 0.627 4.965 4.340 -0.003 0.000 0.301 48 R C -1.418 174.817 176.300 -0.108 0.000 0.968 48 R CA -0.687 55.513 56.100 0.168 0.000 0.872 48 R CB 1.720 32.244 30.300 0.374 0.000 1.177 48 R HN 0.587 nan 8.270 nan 0.000 0.444 49 R N 2.875 123.207 120.500 -0.279 0.000 2.439 49 R HA 0.359 4.697 4.340 -0.003 0.000 0.310 49 R C -1.023 174.852 176.300 -0.708 0.000 0.955 49 R CA -0.605 55.164 56.100 -0.552 0.000 0.853 49 R CB 0.972 30.741 30.300 -0.884 0.000 1.171 49 R HN 0.636 nan 8.270 nan 0.000 0.449 50 N N 1.105 119.392 118.700 -0.687 0.000 2.513 50 N HA 0.027 4.765 4.740 -0.003 0.000 0.274 50 N C 0.514 175.363 175.510 -1.102 0.000 1.189 50 N CA 0.137 52.678 53.050 -0.849 0.000 0.975 50 N CB 1.574 39.461 38.487 -0.999 0.000 1.157 50 N HN 0.721 nan 8.380 nan 0.000 0.465 51 S N 0.392 115.446 115.700 -1.077 0.000 2.440 51 S HA -0.175 4.293 4.470 -0.003 0.000 0.238 51 S C 1.231 175.631 174.600 -0.334 0.000 1.010 51 S CA 1.055 58.762 58.200 -0.820 0.000 0.972 51 S CB -0.652 61.812 63.200 -1.226 0.000 0.774 51 S HN 0.653 nan 8.310 nan 0.000 0.501 52 F N 0.379 120.237 119.950 -0.153 0.000 2.727 52 F HA 0.519 5.044 4.527 -0.002 0.000 0.302 52 F C 0.680 176.466 175.800 -0.023 0.000 1.097 52 F CA -1.336 56.636 58.000 -0.048 0.000 1.330 52 F CB -0.512 38.446 39.000 -0.070 0.000 1.084 52 F HN -0.083 nan 8.300 nan 0.000 0.578 53 D N 0.968 121.288 120.400 -0.133 0.000 2.063 53 D HA 0.042 4.680 4.640 -0.003 0.000 0.289 53 D C 1.610 177.961 176.300 0.085 0.000 1.111 53 D CA 0.412 54.384 54.000 -0.047 0.000 1.023 53 D CB -0.131 40.532 40.800 -0.228 0.000 1.152 53 D HN 0.217 nan 8.370 nan 0.000 0.465 54 Q N -0.846 119.108 119.800 0.256 0.000 2.390 54 Q HA 0.186 4.524 4.340 -0.003 0.000 0.216 54 Q C 0.174 176.357 176.000 0.305 0.000 0.916 54 Q CA 0.429 56.404 55.803 0.287 0.000 0.911 54 Q CB 0.334 29.180 28.738 0.180 0.000 1.035 54 Q HN 0.426 nan 8.270 nan 0.000 0.541 55 N N 0.690 119.535 118.700 0.241 0.000 2.238 55 N HA 0.481 5.219 4.740 -0.003 0.000 0.302 55 N C -1.090 174.559 175.510 0.232 0.000 1.072 55 N CA -0.490 52.700 53.050 0.233 0.000 0.792 55 N CB 2.196 40.780 38.487 0.161 0.000 1.425 55 N HN 0.142 nan 8.380 nan 0.000 0.478 56 E N -0.518 119.853 120.200 0.284 0.000 2.408 56 E HA 0.744 5.092 4.350 -0.003 0.000 0.266 56 E C -1.542 175.241 176.600 0.305 0.000 1.025 56 E CA -0.621 55.948 56.400 0.281 0.000 0.881 56 E CB 1.897 31.780 29.700 0.306 0.000 1.660 56 E HN 0.651 nan 8.360 nan 0.000 0.458 57 S N 0.227 116.056 115.700 0.214 0.000 2.284 57 S HA 0.435 4.903 4.470 -0.003 0.000 0.220 57 S C -0.354 174.270 174.600 0.040 0.000 0.692 57 S CA 0.363 58.668 58.200 0.175 0.000 0.895 57 S CB -0.345 63.043 63.200 0.313 0.000 1.346 57 S HN 1.179 nan 8.310 nan 0.000 0.391 62 Y N 1.709 121.904 120.300 -0.176 0.000 2.334 62 Y HA 0.620 5.168 4.550 -0.004 0.000 0.328 62 Y C 0.666 176.287 175.900 -0.464 0.000 1.130 62 Y CA -1.705 56.183 58.100 -0.353 0.000 1.163 62 Y CB 1.780 40.038 38.460 -0.338 0.000 1.207 62 Y HN -0.028 nan 8.280 nan 0.000 0.471 63 S N 2.438 117.818 115.700 -0.534 0.000 2.541 63 S HA 0.682 5.150 4.470 -0.003 0.000 0.271 63 S C -1.738 172.545 174.600 -0.528 0.000 1.133 63 S CA -0.991 56.996 58.200 -0.355 0.000 0.876 63 S CB 1.708 64.824 63.200 -0.140 0.000 1.105 63 S HN 0.593 nan 8.310 nan 0.000 0.470 64 W N 1.746 123.080 121.300 0.057 0.000 2.739 64 W HA 0.439 5.097 4.660 -0.003 0.000 0.331 64 W C -0.465 176.158 176.519 0.173 0.000 1.049 64 W CA -0.622 56.736 57.345 0.022 0.000 1.234 64 W CB 2.079 31.515 29.460 -0.040 0.000 1.404 64 W HN 0.857 nan 8.180 nan 0.000 0.477 65 N N 2.915 121.847 118.700 0.387 0.000 2.501 65 N HA 0.229 4.967 4.740 -0.003 0.000 0.245 65 N C -1.465 174.408 175.510 0.605 0.000 0.974 65 N CA -0.413 52.870 53.050 0.388 0.000 0.941 65 N CB 0.705 39.319 38.487 0.213 0.000 1.122 65 N HN 0.232 nan 8.380 nan 0.000 0.507 66 F N 3.691 123.932 119.950 0.485 0.000 2.371 66 F HA 0.326 4.851 4.527 -0.004 0.000 0.363 66 F C -0.633 175.318 175.800 0.252 0.000 1.122 66 F CA -0.422 57.835 58.000 0.428 0.000 1.129 66 F CB 0.827 39.946 39.000 0.198 0.000 1.173 66 F HN 0.353 nan 8.300 nan 0.000 0.489 67 Q N 6.948 126.555 119.800 -0.322 0.000 2.401 67 Q HA 0.131 4.469 4.340 -0.003 0.000 0.260 67 Q C 0.747 176.430 176.000 -0.529 0.000 1.034 67 Q CA -0.358 55.237 55.803 -0.347 0.000 0.737 67 Q CB 1.904 30.587 28.738 -0.091 0.000 1.227 67 Q HN 0.862 nan 8.270 nan 0.000 0.488 68 K N 1.191 121.194 120.400 -0.661 0.000 2.057 68 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 68 K C 1.741 178.254 176.600 -0.145 0.000 1.049 68 K CA 1.831 57.902 56.287 -0.360 0.000 0.931 68 K CB 0.300 32.713 32.500 -0.145 0.000 0.714 68 K HN 0.537 nan 8.250 nan 0.000 0.440 69 S N -0.617 115.012 115.700 -0.118 0.000 2.419 69 S HA -0.089 4.379 4.470 -0.003 0.000 0.233 69 S C 1.550 176.100 174.600 -0.083 0.000 1.016 69 S CA 1.561 59.720 58.200 -0.068 0.000 0.974 69 S CB -0.218 62.956 63.200 -0.043 0.000 0.786 69 S HN 0.249 nan 8.310 nan 0.000 0.492 70 T N 0.862 115.350 114.554 -0.110 0.000 3.069 70 T HA 0.311 4.659 4.350 -0.003 0.000 0.252 70 T C 0.403 174.998 174.700 -0.175 0.000 1.053 70 T CA 0.407 62.445 62.100 -0.104 0.000 0.964 70 T CB -0.125 68.706 68.868 -0.061 0.000 1.005 70 T HN 0.379 nan 8.240 nan 0.000 0.532 71 S N 1.790 117.330 115.700 -0.267 0.000 3.682 71 S HA -0.145 4.323 4.470 -0.003 0.000 0.354 71 S C 0.428 174.714 174.600 -0.522 0.000 1.034 71 S CA 0.507 58.337 58.200 -0.617 0.000 1.084 71 S CB -1.868 60.893 63.200 -0.731 0.000 0.903 71 S HN 0.912 nan 8.310 nan 0.000 0.470 72 S N -0.023 115.639 115.700 -0.063 0.000 2.599 72 S HA 0.879 5.347 4.470 -0.003 0.000 0.294 72 S C -0.911 174.019 174.600 0.550 0.000 1.094 72 S CA -0.855 57.480 58.200 0.225 0.000 0.931 72 S CB 2.044 65.331 63.200 0.144 0.000 1.093 72 S HN 0.464 nan 8.310 nan 0.000 0.488 73 F N 2.073 122.302 119.950 0.465 0.000 2.664 73 F HA 0.441 4.966 4.527 -0.003 0.000 0.353 73 F C -0.951 175.262 175.800 0.689 0.000 1.498 73 F CA -1.349 57.020 58.000 0.615 0.000 1.109 73 F CB -0.152 39.244 39.000 0.660 0.000 1.728 73 F HN 0.569 nan 8.300 nan 0.000 0.580 74 N N 2.097 121.062 118.700 0.442 0.000 2.492 74 N HA 0.091 4.829 4.740 -0.003 0.000 0.262 74 N C -0.933 174.584 175.510 0.012 0.000 1.202 74 N CA 0.281 53.469 53.050 0.230 0.000 0.926 74 N CB 0.515 39.079 38.487 0.128 0.000 1.078 74 N HN 0.308 nan 8.380 nan 0.000 0.454 75 F N 1.560 121.217 119.950 -0.490 0.000 2.402 75 F HA 0.391 4.916 4.527 -0.003 0.000 0.355 75 F C -0.432 174.873 175.800 -0.825 0.000 1.123 75 F CA -0.891 56.485 58.000 -1.039 0.000 1.021 75 F CB 0.716 38.600 39.000 -1.859 0.000 1.160 75 F HN 0.178 nan 8.300 nan 0.000 0.451 76 T N 7.858 121.869 114.554 -0.904 0.000 2.779 76 T HA 0.561 4.909 4.350 -0.003 0.000 0.280 76 T C -0.082 174.056 174.700 -0.937 0.000 0.987 76 T CA -0.381 61.233 62.100 -0.811 0.000 0.966 76 T CB 0.981 69.592 68.868 -0.427 0.000 0.933 76 T HN 0.415 nan 8.240 nan 0.000 0.442 77 I N 4.011 124.062 120.570 -0.865 0.000 2.328 77 I HA 0.264 4.432 4.170 -0.003 0.000 0.287 77 I C 0.939 176.864 176.117 -0.320 0.000 1.012 77 I CA -0.800 60.170 61.300 -0.550 0.000 1.195 77 I CB 1.249 38.908 38.000 -0.569 0.000 1.350 77 I HN 0.644 nan 8.210 nan 0.000 0.464 78 T N 2.706 117.132 114.554 -0.214 0.000 2.889 78 T HA 0.569 4.917 4.350 -0.003 0.000 0.291 78 T C 0.678 175.304 174.700 -0.124 0.000 0.995 78 T CA -0.305 61.700 62.100 -0.157 0.000 1.092 78 T CB 1.593 70.386 68.868 -0.125 0.000 0.954 78 T HN 0.935 nan 8.240 nan 0.000 0.506 79 A N 2.300 125.056 122.820 -0.107 0.000 2.251 79 A HA 0.013 4.331 4.320 -0.003 0.000 0.283 79 A C 0.816 178.348 177.584 -0.085 0.000 1.415 79 A CA 0.321 52.306 52.037 -0.086 0.000 0.742 79 A CB -2.521 16.436 19.000 -0.071 0.000 1.151 79 A HN 2.129 nan 8.150 nan 0.000 0.354 80 S N 0.509 116.150 115.700 -0.099 0.000 2.558 80 S HA 0.425 4.893 4.470 -0.003 0.000 0.287 80 S C 0.048 174.609 174.600 -0.065 0.000 1.321 80 S CA 0.473 58.617 58.200 -0.094 0.000 1.048 80 S CB 0.759 63.888 63.200 -0.120 0.000 0.844 80 S HN 0.838 nan 8.310 nan 0.000 0.512 81 Q N 1.048 120.820 119.800 -0.047 0.000 2.451 81 Q HA 0.377 4.714 4.340 -0.003 0.000 0.281 81 Q C 0.833 176.818 176.000 -0.025 0.000 1.099 81 Q CA -1.014 54.769 55.803 -0.033 0.000 0.806 81 Q CB 1.853 30.577 28.738 -0.024 0.000 1.419 81 Q HN 0.466 nan 8.270 nan 0.000 0.427 82 V N 0.860 120.758 119.914 -0.026 0.000 2.380 82 V HA -0.236 3.882 4.120 -0.003 0.000 0.251 82 V C 1.981 178.074 176.094 -0.002 0.000 1.063 82 V CA 1.738 64.024 62.300 -0.023 0.000 1.055 82 V CB -0.344 31.468 31.823 -0.018 0.000 0.657 82 V HN 0.656 nan 8.190 nan 0.000 0.455 83 V N 0.460 120.382 119.914 0.013 0.000 2.568 83 V HA -0.258 3.860 4.120 -0.003 0.000 0.253 83 V C 2.008 178.149 176.094 0.078 0.000 1.072 83 V CA 2.217 64.540 62.300 0.038 0.000 1.084 83 V CB -0.563 31.281 31.823 0.035 0.000 0.676 83 V HN 0.664 nan 8.190 nan 0.000 0.469 84 D N -0.647 119.807 120.400 0.090 0.000 2.347 84 D HA 0.006 4.644 4.640 -0.003 0.000 0.215 84 D C 1.100 177.508 176.300 0.180 0.000 0.976 84 D CA 0.237 54.347 54.000 0.185 0.000 0.884 84 D CB -0.043 40.840 40.800 0.138 0.000 0.915 84 D HN 0.359 nan 8.370 nan 0.000 0.526 85 S N 0.666 116.402 115.700 0.061 0.000 2.555 85 S HA 0.393 4.861 4.470 -0.003 0.000 0.293 85 S C 0.356 174.964 174.600 0.013 0.000 1.248 85 S CA -0.121 58.090 58.200 0.019 0.000 1.096 85 S CB 0.600 63.779 63.200 -0.034 0.000 0.881 85 S HN 0.397 nan 8.310 nan 0.000 0.498 86 A N 3.257 126.076 122.820 -0.003 0.000 2.452 86 A HA 0.541 4.859 4.320 -0.003 0.000 0.294 86 A C -1.326 176.161 177.584 -0.162 0.000 1.010 86 A CA -0.793 51.158 52.037 -0.144 0.000 0.613 86 A CB 0.508 19.296 19.000 -0.353 0.000 1.363 86 A HN 0.512 nan 8.150 nan 0.000 0.463 87 V N 0.942 120.727 119.914 -0.215 0.000 2.439 87 V HA 0.484 4.601 4.120 -0.003 0.000 0.282 87 V C -1.023 174.842 176.094 -0.382 0.000 1.039 87 V CA -0.046 62.116 62.300 -0.229 0.000 0.913 87 V CB 0.673 32.359 31.823 -0.229 0.000 0.983 87 V HN 0.658 nan 8.190 nan 0.000 0.460 88 Y N 4.118 124.344 120.300 -0.124 0.000 2.341 88 Y HA 0.631 5.179 4.550 -0.004 0.000 0.337 88 Y C -0.316 175.577 175.900 -0.012 0.000 1.014 88 Y CA -0.517 57.662 58.100 0.131 0.000 1.111 88 Y CB 1.499 40.189 38.460 0.384 0.000 1.194 88 Y HN 0.494 nan 8.280 nan 0.000 0.462 89 F N 2.046 122.279 119.950 0.471 0.000 2.458 89 F HA 0.489 5.014 4.527 -0.003 0.000 0.336 89 F C -0.049 175.710 175.800 -0.068 0.000 1.114 89 F CA -0.933 57.217 58.000 0.251 0.000 0.987 89 F CB 1.173 40.368 39.000 0.325 0.000 1.130 89 F HN 0.423 nan 8.300 nan 0.000 0.458 90 c N 3.257 121.698 118.600 -0.265 0.000 2.358 90 c HA 0.950 5.518 4.570 -0.003 0.000 0.342 90 c C -0.257 173.656 174.090 -0.296 0.000 1.234 90 c CA -0.158 55.724 56.329 -0.744 0.000 1.969 90 c CB -0.331 41.605 42.510 -0.958 0.000 2.346 90 c HN 0.947 nan 8.230 nan 0.000 0.525 91 A N 4.686 127.292 122.820 -0.357 0.000 2.515 91 A HA 0.815 5.133 4.320 -0.003 0.000 0.298 91 A C -1.601 175.694 177.584 -0.482 0.000 1.059 91 A CA -0.495 51.235 52.037 -0.511 0.000 0.698 91 A CB 1.384 19.873 19.000 -0.851 0.000 1.289 91 A HN 1.157 nan 8.150 nan 0.000 0.404 92 L N 1.118 122.015 121.223 -0.544 0.000 2.401 92 L HA 0.913 5.251 4.340 -0.003 0.000 0.266 92 L C -0.405 176.072 176.870 -0.655 0.000 0.991 92 L CA 0.193 54.672 54.840 -0.600 0.000 0.818 92 L CB 2.197 43.963 42.059 -0.488 0.000 1.321 92 L HN 1.102 nan 8.230 nan 0.000 0.413 93 S N 2.588 117.777 115.700 -0.851 0.000 2.548 93 S HA 0.723 5.191 4.470 -0.003 0.000 0.278 93 S C -0.216 173.963 174.600 -0.702 0.000 1.150 93 S CA -0.123 57.604 58.200 -0.788 0.000 0.907 93 S CB 0.763 63.381 63.200 -0.971 0.000 1.108 93 S HN 1.224 nan 8.310 nan 0.000 0.459 94 G N 1.877 110.482 108.800 -0.324 0.000 2.732 94 G HA2 0.332 4.290 3.960 -0.003 0.000 0.244 94 G HA3 0.332 4.290 3.960 -0.003 0.000 0.244 94 G C 0.155 174.940 174.900 -0.192 0.000 1.226 94 G CA -0.304 44.718 45.100 -0.130 0.000 0.860 94 G HN 0.709 nan 8.290 nan 0.000 0.583 95 F N -0.704 119.018 119.950 -0.380 0.000 2.780 95 F HA 0.253 4.779 4.527 -0.003 0.000 0.299 95 F C 0.460 175.912 175.800 -0.578 0.000 1.146 95 F CA 0.377 58.045 58.000 -0.552 0.000 1.428 95 F CB 0.013 38.480 39.000 -0.888 0.000 1.115 95 F HN 0.267 nan 8.300 nan 0.000 0.583 96 Y N -0.738 119.687 120.300 0.208 0.000 2.621 96 Y HA 0.176 4.725 4.550 -0.003 0.000 0.334 96 Y C 1.426 177.379 175.900 0.088 0.000 1.074 96 Y CA -1.382 56.804 58.100 0.143 0.000 1.149 96 Y CB 0.266 38.798 38.460 0.119 0.000 1.302 96 Y HN -0.200 nan 8.280 nan 0.000 0.501 97 N N -0.539 118.311 118.700 0.248 0.000 2.205 97 N HA -0.121 4.616 4.740 -0.003 0.000 0.186 97 N C 0.480 176.058 175.510 0.113 0.000 1.015 97 N CA 1.448 54.584 53.050 0.142 0.000 0.862 97 N CB -1.259 37.294 38.487 0.111 0.000 0.986 97 N HN 0.737 nan 8.380 nan 0.000 0.429 103 K N 0.687 121.067 120.400 -0.034 0.000 2.244 103 K HA 0.514 4.832 4.320 -0.003 0.000 0.260 103 K C -0.513 176.019 176.600 -0.113 0.000 0.951 103 K CA -0.908 55.352 56.287 -0.045 0.000 0.826 103 K CB 2.129 34.612 32.500 -0.028 0.000 1.108 103 K HN 0.151 nan 8.250 nan 0.000 0.433 104 L N 4.903 126.069 121.223 -0.095 0.000 2.315 104 L HA 0.251 4.589 4.340 -0.003 0.000 0.283 104 L C -0.949 175.836 176.870 -0.141 0.000 1.089 104 L CA 0.057 54.788 54.840 -0.181 0.000 0.833 104 L CB 0.217 42.227 42.059 -0.082 0.000 1.170 104 L HN 0.478 nan 8.230 nan 0.000 0.442 105 I N 5.901 126.311 120.570 -0.267 0.000 2.404 105 I HA 0.338 4.506 4.170 -0.003 0.000 0.293 105 I C -0.331 175.622 176.117 -0.274 0.000 0.992 105 I CA -0.325 60.885 61.300 -0.150 0.000 1.149 105 I CB 1.222 39.147 38.000 -0.126 0.000 1.315 105 I HN 0.403 nan 8.210 nan 0.000 0.446 106 F N 2.515 122.423 119.950 -0.069 0.000 2.470 106 F HA 0.675 5.200 4.527 -0.003 0.000 0.329 106 F C 1.107 176.917 175.800 0.017 0.000 1.072 106 F CA -0.326 57.650 58.000 -0.041 0.000 0.989 106 F CB 1.802 40.742 39.000 -0.100 0.000 1.193 106 F HN 0.506 nan 8.300 nan 0.000 0.481 107 G N 0.204 109.156 108.800 0.252 0.000 2.588 107 G HA2 0.259 4.217 3.960 -0.003 0.000 0.281 107 G HA3 0.259 4.217 3.960 -0.003 0.000 0.281 107 G C 0.613 175.703 174.900 0.317 0.000 1.236 107 G CA -0.394 44.831 45.100 0.210 0.000 0.969 107 G HN 0.624 nan 8.290 nan 0.000 0.504 108 T N -0.057 114.628 114.554 0.218 0.000 3.072 108 T HA 0.318 4.666 4.350 -0.003 0.000 0.266 108 T C 1.216 176.041 174.700 0.209 0.000 1.127 108 T CA 1.560 63.787 62.100 0.211 0.000 1.107 108 T CB -0.799 68.145 68.868 0.126 0.000 0.910 108 T HN 1.745 nan 8.240 nan 0.000 0.513 109 G N 0.623 109.491 108.800 0.113 0.000 2.716 109 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.686 109 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.686 109 G C -0.484 174.345 174.900 -0.119 0.000 1.337 109 G CA -0.624 44.298 45.100 -0.297 0.000 0.829 109 G HN 0.300 nan 8.290 nan 0.000 0.599 110 T N 1.627 116.124 114.554 -0.094 0.000 2.879 110 T HA 0.579 4.927 4.350 -0.003 0.000 0.290 110 T C 0.327 175.048 174.700 0.035 0.000 0.993 110 T CA -0.692 61.425 62.100 0.028 0.000 0.975 110 T CB 1.708 70.647 68.868 0.118 0.000 0.981 110 T HN 0.717 nan 8.240 nan 0.000 0.439 111 R N 2.763 123.277 120.500 0.023 0.000 2.221 111 R HA 0.481 4.819 4.340 -0.003 0.000 0.327 111 R C -1.057 175.271 176.300 0.046 0.000 1.033 111 R CA -0.728 55.390 56.100 0.031 0.000 0.887 111 R CB 0.393 30.703 30.300 0.017 0.000 1.057 111 R HN 0.409 nan 8.270 nan 0.000 0.455 112 L N 4.095 125.371 121.223 0.088 0.000 2.296 112 L HA 0.325 4.662 4.340 -0.003 0.000 0.286 112 L C -1.030 175.802 176.870 -0.063 0.000 1.023 112 L CA 0.021 54.874 54.840 0.022 0.000 0.812 112 L CB 1.766 43.874 42.059 0.082 0.000 1.223 112 L HN 0.594 nan 8.230 nan 0.000 0.421 113 Q N 3.918 123.594 119.800 -0.207 0.000 2.333 113 Q HA 0.546 4.884 4.340 -0.003 0.000 0.265 113 Q C -1.267 174.338 176.000 -0.659 0.000 0.989 113 Q CA -0.672 54.861 55.803 -0.451 0.000 0.842 113 Q CB 2.385 30.766 28.738 -0.596 0.000 1.262 113 Q HN 0.541 nan 8.270 nan 0.000 0.451 114 V N 4.756 124.374 119.914 -0.493 0.000 2.294 114 V HA 0.347 4.465 4.120 -0.003 0.000 0.272 114 V C -0.521 175.382 176.094 -0.319 0.000 1.027 114 V CA -0.421 61.663 62.300 -0.361 0.000 0.823 114 V CB -0.205 31.521 31.823 -0.162 0.000 1.030 114 V HN 0.624 nan 8.190 nan 0.000 0.457 115 F N 6.710 126.644 119.950 -0.026 0.000 2.375 115 F HA 0.470 4.995 4.527 -0.003 0.000 0.333 115 F C -1.689 174.072 175.800 -0.065 0.000 1.104 115 F CA -2.539 55.435 58.000 -0.043 0.000 1.149 115 F CB 1.264 40.246 39.000 -0.031 0.000 1.190 115 F HN 0.288 nan 8.300 nan 0.000 0.533 116 P HA -0.004 nan 4.420 nan 0.000 0.278 116 P C -0.924 176.357 177.300 -0.030 0.000 1.238 116 P CA -0.460 62.634 63.100 -0.010 0.000 0.794 116 P CB 0.784 32.435 31.700 -0.081 0.000 0.955 117 N N 3.308 121.983 118.700 -0.042 0.000 2.400 117 N HA 0.038 4.776 4.740 -0.003 0.000 0.267 117 N C -0.360 175.101 175.510 -0.081 0.000 1.208 117 N CA 0.048 53.071 53.050 -0.046 0.000 0.951 117 N CB -0.551 37.916 38.487 -0.035 0.000 1.227 117 N HN 0.184 nan 8.380 nan 0.000 0.488 118 I N 3.620 124.135 120.570 -0.092 0.000 2.294 118 I HA 0.022 4.190 4.170 -0.003 0.000 0.295 118 I C 1.419 177.494 176.117 -0.070 0.000 1.098 118 I CA -0.022 61.205 61.300 -0.123 0.000 1.277 118 I CB 0.742 38.651 38.000 -0.152 0.000 1.434 118 I HN 0.629 nan 8.210 nan 0.000 0.498 119 Q N 5.674 125.439 119.800 -0.058 0.000 2.046 119 Q HA -0.032 4.306 4.340 -0.003 0.000 0.200 119 Q C 0.164 176.160 176.000 -0.007 0.000 0.975 119 Q CA 1.735 57.524 55.803 -0.023 0.000 0.836 119 Q CB 0.315 29.047 28.738 -0.011 0.000 0.896 119 Q HN 0.535 nan 8.270 nan 0.000 0.428 120 N N 1.557 120.260 118.700 0.006 0.000 2.898 120 N HA 0.301 5.039 4.740 -0.003 0.000 0.245 120 N C -2.665 172.858 175.510 0.021 0.000 1.185 120 N CA -1.138 51.926 53.050 0.023 0.000 0.879 120 N CB 1.382 39.897 38.487 0.047 0.000 1.157 120 N HN 0.172 nan 8.380 nan 0.000 0.503 121 P HA 0.183 nan 4.420 nan 0.000 0.271 121 P C -0.348 176.964 177.300 0.021 0.000 1.216 121 P CA 0.080 63.180 63.100 0.001 0.000 0.771 121 P CB 0.853 32.556 31.700 0.005 0.000 0.864 122 D N 2.329 122.747 120.400 0.029 0.000 2.846 122 D HA 0.176 4.814 4.640 -0.003 0.000 0.279 122 D C -2.621 173.714 176.300 0.058 0.000 1.222 122 D CA -1.959 52.065 54.000 0.040 0.000 0.769 122 D CB 0.324 41.149 40.800 0.041 0.000 1.299 122 D HN 0.118 nan 8.370 nan 0.000 0.537 123 P HA 0.402 nan 4.420 nan 0.000 0.268 123 P C -0.825 176.501 177.300 0.043 0.000 1.204 123 P CA -0.143 63.014 63.100 0.095 0.000 0.768 123 P CB 1.361 33.159 31.700 0.164 0.000 0.842 124 A N 2.725 125.536 122.820 -0.015 0.000 2.604 124 A HA 0.560 4.878 4.320 -0.003 0.000 0.295 124 A C -1.424 175.915 177.584 -0.408 0.000 1.067 124 A CA -0.563 51.291 52.037 -0.304 0.000 0.683 124 A CB 1.419 20.212 19.000 -0.346 0.000 1.281 124 A HN 0.244 nan 8.150 nan 0.000 0.407 125 V N 2.095 121.612 119.914 -0.660 0.000 2.378 125 V HA 0.526 4.643 4.120 -0.003 0.000 0.288 125 V C -1.372 174.510 176.094 -0.353 0.000 1.016 125 V CA -0.348 61.742 62.300 -0.351 0.000 0.840 125 V CB 0.730 32.463 31.823 -0.150 0.000 0.994 125 V HN 0.726 nan 8.190 nan 0.000 0.431 126 Y N 2.189 122.566 120.300 0.127 0.000 2.409 126 Y HA 0.538 5.085 4.550 -0.004 0.000 0.339 126 Y C 0.315 176.304 175.900 0.148 0.000 1.033 126 Y CA -0.871 57.297 58.100 0.114 0.000 1.094 126 Y CB 1.673 40.204 38.460 0.119 0.000 1.210 126 Y HN 0.576 nan 8.280 nan 0.000 0.456 127 Q N 2.639 122.608 119.800 0.281 0.000 2.349 127 Q HA 0.430 4.768 4.340 -0.003 0.000 0.254 127 Q C -1.594 174.521 176.000 0.193 0.000 0.980 127 Q CA -0.665 55.267 55.803 0.214 0.000 0.924 127 Q CB 0.539 29.364 28.738 0.146 0.000 1.209 127 Q HN 0.662 nan 8.270 nan 0.000 0.445 128 L N 3.194 124.533 121.223 0.194 0.000 2.331 128 L HA 0.358 4.696 4.340 -0.003 0.000 0.278 128 L C 0.642 177.578 176.870 0.110 0.000 1.106 128 L CA 0.577 55.501 54.840 0.139 0.000 0.824 128 L CB 0.889 43.030 42.059 0.136 0.000 1.142 128 L HN 0.678 nan 8.230 nan 0.000 0.443 129 R N 3.166 123.713 120.500 0.078 0.000 2.502 129 R HA 0.107 4.445 4.340 -0.003 0.000 0.292 129 R C 0.203 176.537 176.300 0.055 0.000 0.998 129 R CA 0.024 56.161 56.100 0.062 0.000 1.056 129 R CB -1.204 nan 30.300 nan 0.000 0.939 129 R HN 0.796 nan 8.270 nan 0.000 0.411 130 D N 1.204 121.638 120.400 0.057 0.000 2.312 130 D HA -0.002 4.636 4.640 -0.003 0.000 0.244 130 D C -0.279 176.037 176.300 0.027 0.000 1.328 130 D CA 0.410 54.439 54.000 0.048 0.000 0.965 130 D CB 0.354 41.186 40.800 0.053 0.000 1.140 130 D HN 0.547 nan 8.370 nan 0.000 0.523 131 S N -2.705 113.006 115.700 0.017 0.000 2.422 131 S HA 0.467 4.935 4.470 -0.003 0.000 0.298 131 S C 0.811 175.418 174.600 0.012 0.000 1.118 131 S CA -0.545 57.660 58.200 0.007 0.000 1.083 131 S CB 1.250 64.447 63.200 -0.006 0.000 0.971 131 S HN 0.748 nan 8.310 nan 0.000 0.478 132 K N 1.662 122.069 120.400 0.012 0.000 2.616 132 K HA 0.047 4.365 4.320 -0.003 0.000 0.192 132 K C 1.599 178.205 176.600 0.010 0.000 1.031 132 K CA 1.166 57.461 56.287 0.013 0.000 1.004 132 K CB -1.112 nan 32.500 nan 0.000 0.810 132 K HN 0.863 nan 8.250 nan 0.000 0.497 133 S N -0.994 114.710 115.700 0.006 0.000 2.566 133 S HA 0.062 4.530 4.470 -0.003 0.000 0.234 133 S C 1.590 176.192 174.600 0.004 0.000 1.075 133 S CA 0.445 58.647 58.200 0.003 0.000 0.926 133 S CB -0.179 63.021 63.200 -0.001 0.000 0.811 133 S HN 0.704 nan 8.310 nan 0.000 0.518 134 S N 2.186 117.888 115.700 0.003 0.000 2.713 134 S HA 0.603 5.071 4.470 -0.003 0.000 0.296 134 S C -1.455 173.154 174.600 0.015 0.000 1.114 134 S CA -0.342 57.860 58.200 0.005 0.000 0.997 134 S CB 0.701 63.898 63.200 -0.006 0.000 1.249 134 S HN 0.400 nan 8.310 nan 0.000 0.534 135 D N -0.945 119.467 120.400 0.021 0.000 2.552 135 D HA 0.455 5.092 4.640 -0.003 0.000 0.285 135 D C -0.860 175.471 176.300 0.051 0.000 1.206 135 D CA -0.537 53.484 54.000 0.036 0.000 0.826 135 D CB 0.256 41.078 40.800 0.036 0.000 1.179 135 D HN 0.391 nan 8.370 nan 0.000 0.508 136 K N 0.074 120.506 120.400 0.052 0.000 2.482 136 K HA 0.731 5.049 4.320 -0.003 0.000 0.257 136 K C -1.222 175.442 176.600 0.106 0.000 0.969 136 K CA -1.154 55.181 56.287 0.080 0.000 0.842 136 K CB 2.549 35.077 32.500 0.046 0.000 1.359 136 K HN 0.140 nan 8.250 nan 0.000 0.441 137 S N 0.903 116.705 115.700 0.170 0.000 2.500 137 S HA 0.566 5.034 4.470 -0.003 0.000 0.301 137 S C -1.350 173.449 174.600 0.330 0.000 1.092 137 S CA -0.613 57.727 58.200 0.233 0.000 1.030 137 S CB 1.275 64.644 63.200 0.282 0.000 1.031 137 S HN 0.264 nan 8.310 nan 0.000 0.483 138 V N 3.951 124.051 119.914 0.309 0.000 2.487 138 V HA 0.459 4.577 4.120 -0.003 0.000 0.298 138 V C -0.556 175.776 176.094 0.396 0.000 1.028 138 V CA -0.695 61.821 62.300 0.359 0.000 0.860 138 V CB 1.397 33.344 31.823 0.207 0.000 0.991 138 V HN 1.038 nan 8.190 nan 0.000 0.427 139 c N 5.940 124.845 118.600 0.508 0.000 2.303 139 c HA 0.651 5.219 4.570 -0.003 0.000 0.326 139 c C -0.038 174.395 174.090 0.572 0.000 1.285 139 c CA -0.658 55.961 56.329 0.483 0.000 1.675 139 c CB 0.670 43.450 42.510 0.451 0.000 2.289 139 c HN 0.736 nan 8.230 nan 0.000 0.512 140 L N 4.680 126.189 121.223 0.478 0.000 2.298 140 L HA 0.598 4.936 4.340 -0.003 0.000 0.284 140 L C -0.804 176.277 176.870 0.352 0.000 1.013 140 L CA -0.110 54.992 54.840 0.437 0.000 0.824 140 L CB 0.386 42.661 42.059 0.360 0.000 1.221 140 L HN 0.613 nan 8.230 nan 0.000 0.418 141 F N 5.099 125.046 119.950 -0.004 0.000 2.391 141 F HA 0.692 5.217 4.527 -0.004 0.000 0.359 141 F C -0.068 175.808 175.800 0.126 0.000 1.122 141 F CA -0.100 57.717 58.000 -0.305 0.000 1.120 141 F CB 0.975 39.260 39.000 -1.191 0.000 1.142 141 F HN 0.599 nan 8.300 nan 0.000 0.483 142 T N 3.600 118.113 114.554 -0.069 0.000 2.816 142 T HA 0.358 4.706 4.350 -0.003 0.000 0.299 142 T C -0.954 173.672 174.700 -0.123 0.000 1.230 142 T CA -0.377 61.677 62.100 -0.076 0.000 1.007 142 T CB 1.079 69.999 68.868 0.087 0.000 1.289 142 T HN 0.535 nan 8.240 nan 0.000 0.508 143 D N 0.235 120.481 120.400 -0.258 0.000 2.981 143 D HA -0.127 4.511 4.640 -0.003 0.000 0.223 143 D C -0.246 175.943 176.300 -0.184 0.000 1.151 143 D CA 1.405 55.306 54.000 -0.165 0.000 0.827 143 D CB -1.905 38.923 40.800 0.045 0.000 1.101 143 D HN 0.484 nan 8.370 nan 0.000 0.426 144 F N 0.211 119.967 119.950 -0.323 0.000 2.403 144 F HA 0.474 4.998 4.527 -0.004 0.000 0.326 144 F C 0.981 176.656 175.800 -0.207 0.000 1.081 144 F CA -1.422 56.406 58.000 -0.286 0.000 1.041 144 F CB 0.610 39.333 39.000 -0.462 0.000 1.234 144 F HN -0.188 nan 8.300 nan 0.000 0.503 145 D N 0.313 120.749 120.400 0.060 0.000 2.361 145 D HA -0.016 4.622 4.640 -0.003 0.000 0.239 145 D C 0.364 176.667 176.300 0.005 0.000 1.200 145 D CA -0.240 53.755 54.000 -0.008 0.000 0.915 145 D CB 1.235 42.050 40.800 0.025 0.000 1.170 145 D HN 0.619 nan 8.370 nan 0.000 0.444 146 S N -0.024 115.637 115.700 -0.064 0.000 2.561 146 S HA -0.104 4.364 4.470 -0.003 0.000 0.225 146 S C 1.542 176.094 174.600 -0.081 0.000 0.977 146 S CA 0.300 58.427 58.200 -0.122 0.000 0.926 146 S CB -0.002 63.169 63.200 -0.048 0.000 0.769 146 S HN 0.425 nan 8.310 nan 0.000 0.533 147 Q N 0.948 120.745 119.800 -0.004 0.000 2.435 147 Q HA 0.100 4.438 4.340 -0.003 0.000 0.207 147 Q C 0.324 176.332 176.000 0.014 0.000 0.956 147 Q CA 0.511 56.321 55.803 0.011 0.000 0.917 147 Q CB -0.577 28.174 28.738 0.022 0.000 0.997 147 Q HN 0.322 nan 8.270 nan 0.000 0.497 148 T N 2.639 117.218 114.554 0.042 0.000 2.817 148 T HA 0.244 4.591 4.350 -0.003 0.000 0.293 148 T C 0.145 174.836 174.700 -0.015 0.000 0.964 148 T CA -0.397 61.719 62.100 0.027 0.000 1.085 148 T CB 0.577 69.472 68.868 0.046 0.000 0.921 148 T HN 0.033 nan 8.240 nan 0.000 0.502 149 N N 2.085 120.769 118.700 -0.026 0.000 2.372 149 N HA 0.378 5.116 4.740 -0.003 0.000 0.291 149 N C -0.876 174.629 175.510 -0.009 0.000 1.024 149 N CA -0.428 52.612 53.050 -0.016 0.000 0.873 149 N CB 1.999 40.490 38.487 0.006 0.000 1.206 149 N HN 0.258 nan 8.380 nan 0.000 0.486 150 V N 1.955 121.884 119.914 0.026 0.000 2.364 150 V HA 0.236 4.354 4.120 -0.003 0.000 0.272 150 V C 0.554 176.701 176.094 0.088 0.000 1.036 150 V CA -0.354 61.991 62.300 0.076 0.000 0.880 150 V CB 0.846 32.762 31.823 0.156 0.000 0.991 150 V HN 0.571 nan 8.190 nan 0.000 0.460 151 S N 3.746 119.489 115.700 0.072 0.000 2.672 151 S HA 0.384 4.852 4.470 -0.003 0.000 0.276 151 S C 0.002 174.633 174.600 0.051 0.000 1.207 151 S CA -0.664 57.567 58.200 0.051 0.000 1.002 151 S CB 1.137 64.352 63.200 0.024 0.000 0.998 151 S HN 0.712 nan 8.310 nan 0.000 0.542 152 Q N 1.383 121.199 119.800 0.027 0.000 2.492 152 Q HA 0.178 4.516 4.340 -0.003 0.000 0.238 152 Q C 0.189 176.168 176.000 -0.036 0.000 1.045 152 Q CA 0.015 55.819 55.803 0.001 0.000 0.934 152 Q CB 0.785 29.522 28.738 -0.002 0.000 1.276 152 Q HN 0.840 nan 8.270 nan 0.000 0.521 153 S N -0.525 115.128 115.700 -0.079 0.000 2.562 153 S HA 0.386 4.854 4.470 -0.003 0.000 0.275 153 S C 0.826 175.362 174.600 -0.106 0.000 1.281 153 S CA -0.096 58.034 58.200 -0.118 0.000 1.045 153 S CB 1.371 64.456 63.200 -0.192 0.000 0.962 153 S HN 0.653 nan 8.310 nan 0.000 0.503 154 K N 0.870 121.213 120.400 -0.097 0.000 2.228 154 K HA 0.042 4.360 4.320 -0.003 0.000 0.202 154 K C 0.550 177.088 176.600 -0.103 0.000 1.051 154 K CA 1.337 57.574 56.287 -0.083 0.000 0.960 154 K CB -0.652 nan 32.500 nan 0.000 0.743 154 K HN 0.846 nan 8.250 nan 0.000 0.458 155 D N -0.798 119.519 120.400 -0.137 0.000 2.210 155 D HA 0.141 4.779 4.640 -0.003 0.000 0.249 155 D C 0.592 176.750 176.300 -0.238 0.000 1.062 155 D CA 0.115 54.016 54.000 -0.165 0.000 0.891 155 D CB 1.948 42.649 40.800 -0.165 0.000 1.186 155 D HN 0.137 nan 8.370 nan 0.000 0.432 156 S N 2.156 117.725 115.700 -0.218 0.000 2.406 156 S HA -0.144 4.324 4.470 -0.003 0.000 0.228 156 S C 1.192 175.516 174.600 -0.460 0.000 1.020 156 S CA 0.944 58.994 58.200 -0.250 0.000 0.965 156 S CB 0.107 63.220 63.200 -0.145 0.000 0.798 156 S HN 0.503 nan 8.310 nan 0.000 0.488 157 D N 0.573 120.701 120.400 -0.454 0.000 2.350 157 D HA 0.127 4.765 4.640 -0.003 0.000 0.213 157 D C -0.194 175.572 176.300 -0.891 0.000 1.031 157 D CA 0.158 53.806 54.000 -0.587 0.000 0.861 157 D CB 0.479 41.116 40.800 -0.272 0.000 0.926 157 D HN 0.193 nan 8.370 nan 0.000 0.520 158 V N 1.763 121.211 119.914 -0.777 0.000 2.465 158 V HA 0.166 4.283 4.120 -0.003 0.000 0.279 158 V C -0.627 174.891 176.094 -0.959 0.000 1.045 158 V CA -0.453 61.383 62.300 -0.774 0.000 0.938 158 V CB 0.770 32.350 31.823 -0.405 0.000 0.986 158 V HN -0.045 nan 8.190 nan 0.000 0.467 159 Y N 4.828 124.651 120.300 -0.796 0.000 2.328 159 Y HA 0.685 5.233 4.550 -0.003 0.000 0.336 159 Y C 0.042 175.474 175.900 -0.781 0.000 0.960 159 Y CA -0.785 56.768 58.100 -0.912 0.000 1.134 159 Y CB 1.466 39.001 38.460 -1.542 0.000 1.166 159 Y HN 0.425 nan 8.280 nan 0.000 0.464 160 I N 3.487 123.907 120.570 -0.250 0.000 2.447 160 I HA 0.321 4.489 4.170 -0.003 0.000 0.287 160 I C 0.100 176.280 176.117 0.105 0.000 1.023 160 I CA -0.873 60.402 61.300 -0.042 0.000 1.083 160 I CB 2.108 40.088 38.000 -0.032 0.000 1.245 160 I HN 0.649 nan 8.210 nan 0.000 0.434 161 T N 0.563 115.269 114.554 0.253 0.000 2.788 161 T HA 0.235 4.583 4.350 -0.003 0.000 0.287 161 T C -0.083 174.765 174.700 0.248 0.000 1.007 161 T CA -0.595 61.665 62.100 0.267 0.000 1.005 161 T CB 1.711 70.777 68.868 0.330 0.000 1.012 161 T HN 0.417 nan 8.240 nan 0.000 0.530 162 D N 0.011 120.538 120.400 0.212 0.000 2.411 162 D HA 0.204 4.842 4.640 -0.003 0.000 0.251 162 D C 0.109 176.543 176.300 0.223 0.000 1.201 162 D CA -0.644 53.476 54.000 0.200 0.000 0.996 162 D CB 0.876 41.778 40.800 0.171 0.000 1.101 162 D HN 0.735 nan 8.370 nan 0.000 0.504 163 K N -0.368 120.159 120.400 0.211 0.000 2.412 163 K HA 0.240 4.558 4.320 -0.003 0.000 0.281 163 K C -0.546 176.155 176.600 0.168 0.000 1.027 163 K CA -0.447 55.970 56.287 0.217 0.000 0.989 163 K CB 0.528 33.142 32.500 0.190 0.000 0.935 163 K HN 0.136 nan 8.250 nan 0.000 0.475 164 C N 3.424 122.797 119.300 0.123 0.000 2.455 164 C HA 0.397 4.855 4.460 -0.003 0.000 0.320 164 C C -0.502 174.505 174.990 0.030 0.000 1.226 164 C CA -0.633 58.445 59.018 0.099 0.000 1.569 164 C CB 1.233 29.035 27.740 0.103 0.000 2.200 164 C HN 0.717 nan 8.230 nan 0.000 0.491 165 V N 6.915 126.858 119.914 0.049 0.000 2.348 165 V HA 0.281 4.399 4.120 -0.003 0.000 0.270 165 V C 0.149 176.234 176.094 -0.015 0.000 1.037 165 V CA -0.346 61.955 62.300 0.002 0.000 0.872 165 V CB 0.973 32.825 31.823 0.047 0.000 1.002 165 V HN 0.669 nan 8.190 nan 0.000 0.464 166 L N 4.436 125.627 121.223 -0.054 0.000 2.350 166 L HA 0.577 4.915 4.340 -0.003 0.000 0.275 166 L C -0.454 176.390 176.870 -0.043 0.000 1.099 166 L CA 0.373 55.197 54.840 -0.027 0.000 0.808 166 L CB 1.556 43.608 42.059 -0.013 0.000 1.149 166 L HN 0.689 nan 8.230 nan 0.000 0.442 167 D N 4.838 125.238 120.400 0.000 0.000 2.358 167 D HA 0.232 4.870 4.640 -0.003 0.000 0.253 167 D C -0.538 175.792 176.300 0.050 0.000 1.288 167 D CA -0.243 53.759 54.000 0.004 0.000 0.950 167 D CB 0.703 41.499 40.800 -0.005 0.000 1.197 167 D HN 0.405 nan 8.370 nan 0.000 0.550 168 M N 3.514 123.181 119.600 0.113 0.000 2.383 168 M HA 0.192 4.669 4.480 -0.003 0.000 0.337 168 M C 1.458 177.812 176.300 0.089 0.000 1.422 168 M CA -0.363 55.011 55.300 0.123 0.000 1.333 168 M CB 1.022 33.739 32.600 0.195 0.000 1.488 168 M HN 0.157 nan 8.290 nan 0.000 0.454 169 R N 1.464 121.994 120.500 0.051 0.000 2.097 169 R HA -0.154 4.184 4.340 -0.003 0.000 0.236 169 R C 2.258 178.578 176.300 0.033 0.000 1.135 169 R CA 2.579 58.700 56.100 0.035 0.000 0.934 169 R CB -0.289 30.024 30.300 0.023 0.000 0.846 169 R HN 0.756 nan 8.270 nan 0.000 0.431 170 S N -1.960 113.756 115.700 0.027 0.000 2.515 170 S HA -0.058 4.410 4.470 -0.003 0.000 0.231 170 S C 1.882 176.494 174.600 0.020 0.000 0.987 170 S CA 1.177 59.388 58.200 0.018 0.000 0.936 170 S CB 0.038 63.243 63.200 0.008 0.000 0.766 170 S HN 0.361 nan 8.310 nan 0.000 0.528 171 M N 0.137 119.760 119.600 0.038 0.000 2.333 171 M HA 0.512 4.990 4.480 -0.003 0.000 0.257 171 M C 0.925 177.278 176.300 0.089 0.000 1.078 171 M CA 1.144 56.469 55.300 0.041 0.000 1.005 171 M CB -1.526 31.079 32.600 0.009 0.000 1.444 171 M HN 1.059 nan 8.290 nan 0.000 0.496 172 D N 0.259 120.711 120.400 0.086 0.000 2.689 172 D HA -0.118 4.519 4.640 -0.003 0.000 0.237 172 D C -0.225 176.157 176.300 0.137 0.000 1.148 172 D CA 1.172 55.220 54.000 0.080 0.000 0.656 172 D CB -2.555 38.274 40.800 0.048 0.000 1.050 172 D HN 1.806 nan 8.370 nan 0.000 0.426 173 F N -0.743 119.193 119.950 -0.024 0.000 2.547 173 F HA 0.637 5.161 4.527 -0.003 0.000 0.316 173 F C -0.426 175.353 175.800 -0.035 0.000 1.121 173 F CA -1.103 56.878 58.000 -0.031 0.000 0.911 173 F CB 1.939 40.919 39.000 -0.032 0.000 1.179 173 F HN 0.070 nan 8.300 nan 0.000 0.443 174 K N 3.821 123.764 120.400 -0.760 0.000 2.378 174 K HA 0.663 4.981 4.320 -0.003 0.000 0.252 174 K C -1.294 174.773 176.600 -0.889 0.000 0.931 174 K CA -0.814 55.110 56.287 -0.606 0.000 0.794 174 K CB 2.161 34.476 32.500 -0.307 0.000 1.181 174 K HN 0.682 nan 8.250 nan 0.000 0.425 175 S N 1.464 116.815 115.700 -0.582 0.000 2.569 175 S HA 0.508 4.976 4.470 -0.003 0.000 0.280 175 S C -0.833 173.544 174.600 -0.373 0.000 1.111 175 S CA -1.120 56.795 58.200 -0.476 0.000 0.887 175 S CB 1.342 64.381 63.200 -0.268 0.000 1.095 175 S HN 0.439 nan 8.310 nan 0.000 0.476 176 N N 1.247 119.607 118.700 -0.567 0.000 2.492 176 N HA 0.729 5.467 4.740 -0.003 0.000 0.289 176 N C -0.695 174.378 175.510 -0.729 0.000 1.133 176 N CA -0.298 52.313 53.050 -0.731 0.000 0.961 176 N CB 1.797 39.526 38.487 -1.263 0.000 1.186 176 N HN 0.939 nan 8.380 nan 0.000 0.493 177 S N -1.052 114.449 115.700 -0.331 0.000 2.547 177 S HA 0.839 5.307 4.470 -0.003 0.000 0.270 177 S C -1.524 173.212 174.600 0.227 0.000 1.150 177 S CA -0.984 57.212 58.200 -0.005 0.000 0.850 177 S CB 1.691 64.909 63.200 0.031 0.000 1.118 177 S HN 0.682 nan 8.310 nan 0.000 0.461 178 A N 1.129 124.148 122.820 0.332 0.000 2.449 178 A HA 0.825 5.142 4.320 -0.003 0.000 0.302 178 A C -1.198 176.690 177.584 0.506 0.000 1.048 178 A CA -0.816 51.463 52.037 0.404 0.000 0.708 178 A CB 1.745 21.021 19.000 0.460 0.000 1.274 178 A HN 1.234 nan 8.150 nan 0.000 0.410 179 V N 1.040 121.264 119.914 0.517 0.000 2.459 179 V HA 0.777 4.895 4.120 -0.003 0.000 0.295 179 V C 0.357 176.834 176.094 0.639 0.000 1.029 179 V CA -0.115 62.528 62.300 0.572 0.000 0.874 179 V CB 1.417 33.500 31.823 0.434 0.000 0.985 179 V HN 1.389 nan 8.190 nan 0.000 0.438 180 A N 4.834 128.021 122.820 0.612 0.000 2.386 180 A HA 0.987 5.305 4.320 -0.003 0.000 0.311 180 A C -1.277 176.619 177.584 0.521 0.000 1.068 180 A CA -0.602 51.640 52.037 0.341 0.000 0.743 180 A CB 1.333 20.240 19.000 -0.154 0.000 1.258 180 A HN 1.270 nan 8.150 nan 0.000 0.429 181 W N 0.700 121.958 121.300 -0.070 0.000 3.137 181 W HA 0.798 5.456 4.660 -0.004 0.000 0.324 181 W C -0.828 175.271 176.519 -0.699 0.000 1.253 181 W CA -0.542 56.601 57.345 -0.336 0.000 1.183 181 W CB 1.115 30.539 29.460 -0.060 0.000 1.424 181 W HN 0.975 nan 8.180 nan 0.000 0.566 182 S N -0.049 115.137 115.700 -0.856 0.000 2.552 182 S HA 0.239 4.707 4.470 -0.003 0.000 0.272 182 S C -0.486 173.980 174.600 -0.223 0.000 1.150 182 S CA -0.365 57.461 58.200 -0.623 0.000 0.849 182 S CB 0.950 63.594 63.200 -0.926 0.000 1.113 182 S HN 0.793 nan 8.310 nan 0.000 0.458 183 N N 0.819 119.491 118.700 -0.046 0.000 2.230 183 N HA 0.272 5.010 4.740 -0.003 0.000 0.202 183 N C 0.228 175.758 175.510 0.033 0.000 1.119 183 N CA -0.285 52.788 53.050 0.038 0.000 0.851 183 N CB 0.161 38.691 38.487 0.073 0.000 0.990 183 N HN 0.605 nan 8.380 nan 0.000 0.497 184 K N 0.188 120.590 120.400 0.004 0.000 2.138 184 K HA 0.317 4.635 4.320 -0.003 0.000 0.251 184 K C 1.077 177.726 176.600 0.081 0.000 1.015 184 K CA -0.165 56.138 56.287 0.027 0.000 0.917 184 K CB 0.156 nan 32.500 nan 0.000 1.021 184 K HN 0.175 nan 8.250 nan 0.000 0.485 185 S N 0.163 115.899 115.700 0.059 0.000 2.406 185 S HA -0.056 4.412 4.470 -0.003 0.000 0.228 185 S C 2.097 176.738 174.600 0.068 0.000 1.020 185 S CA 1.374 59.611 58.200 0.061 0.000 0.965 185 S CB -0.124 63.096 63.200 0.034 0.000 0.798 185 S HN 0.942 nan 8.310 nan 0.000 0.488 186 D N 0.332 120.769 120.400 0.061 0.000 2.371 186 D HA 0.126 4.764 4.640 -0.003 0.000 0.221 186 D C 0.490 176.830 176.300 0.067 0.000 0.986 186 D CA -0.025 53.999 54.000 0.041 0.000 0.899 186 D CB -0.533 nan 40.800 nan 0.000 0.902 186 D HN 0.442 nan 8.370 nan 0.000 0.530 187 F N 1.285 121.213 119.950 -0.037 0.000 2.462 187 F HA 0.467 4.992 4.527 -0.003 0.000 0.360 187 F C 0.524 176.314 175.800 -0.017 0.000 1.134 187 F CA -0.835 57.141 58.000 -0.039 0.000 1.148 187 F CB 0.244 39.226 39.000 -0.029 0.000 1.147 187 F HN 0.235 nan 8.300 nan 0.000 0.550 188 A N 4.790 127.300 122.820 -0.517 0.000 2.384 188 A HA 0.403 4.721 4.320 -0.003 0.000 0.312 188 A C 0.447 177.643 177.584 -0.647 0.000 1.113 188 A CA -0.699 51.057 52.037 -0.469 0.000 0.779 188 A CB 0.781 19.640 19.000 -0.235 0.000 1.307 188 A HN 0.919 nan 8.150 nan 0.000 0.436 189 c N 0.359 118.730 118.600 -0.383 0.000 2.448 189 c HA 0.114 4.682 4.570 -0.003 0.000 0.280 189 c C 2.885 176.942 174.090 -0.055 0.000 1.398 189 c CA 1.195 57.409 56.329 -0.191 0.000 1.774 189 c CB -1.442 41.076 42.510 0.014 0.000 1.888 189 c HN 0.894 nan 8.230 nan 0.000 0.519 190 A N 1.890 124.617 122.820 -0.155 0.000 2.067 190 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 190 A C 1.729 179.147 177.584 -0.277 0.000 1.158 190 A CA 1.718 53.582 52.037 -0.289 0.000 0.661 190 A CB -0.486 18.310 19.000 -0.339 0.000 0.801 190 A HN 0.868 nan 8.150 nan 0.000 0.452 191 N N -1.652 116.915 118.700 -0.222 0.000 2.170 191 N HA 0.296 5.034 4.740 -0.003 0.000 0.222 191 N C 1.270 176.674 175.510 -0.177 0.000 1.218 191 N CA 0.685 53.625 53.050 -0.184 0.000 0.889 191 N CB 0.350 38.735 38.487 -0.169 0.000 1.083 191 N HN 0.221 nan 8.380 nan 0.000 0.520 192 A N 0.982 123.662 122.820 -0.233 0.000 1.930 192 A HA 0.057 4.375 4.320 -0.003 0.000 0.217 192 A C 0.812 178.115 177.584 -0.468 0.000 1.175 192 A CA 0.863 52.693 52.037 -0.344 0.000 0.627 192 A CB -0.592 18.122 19.000 -0.477 0.000 0.815 192 A HN 0.268 nan 8.150 nan 0.000 0.443 193 F N -0.278 119.619 119.950 -0.088 0.000 2.772 193 F HA 0.228 4.753 4.527 -0.004 0.000 0.302 193 F C 1.320 177.028 175.800 -0.154 0.000 1.136 193 F CA -0.522 57.389 58.000 -0.148 0.000 1.322 193 F CB -0.043 38.764 39.000 -0.322 0.000 0.967 193 F HN 0.060 nan 8.300 nan 0.000 0.513 194 N N 0.630 119.317 118.700 -0.023 0.000 2.289 194 N HA -0.197 4.541 4.740 -0.003 0.000 0.184 194 N C 1.509 176.995 175.510 -0.040 0.000 1.016 194 N CA 1.141 54.163 53.050 -0.047 0.000 0.872 194 N CB -0.308 38.135 38.487 -0.075 0.000 0.973 194 N HN 0.361 nan 8.380 nan 0.000 0.433 195 N N -0.797 117.880 118.700 -0.038 0.000 2.494 195 N HA 0.061 4.798 4.740 -0.003 0.000 0.182 195 N C -0.699 174.801 175.510 -0.016 0.000 1.076 195 N CA 0.144 53.175 53.050 -0.031 0.000 0.908 195 N CB 0.309 38.773 38.487 -0.039 0.000 0.967 195 N HN -0.008 nan 8.380 nan 0.000 0.449 196 S N 0.145 115.839 115.700 -0.009 0.000 2.525 196 S HA 0.379 4.847 4.470 -0.003 0.000 0.290 196 S C -0.108 174.462 174.600 -0.050 0.000 1.152 196 S CA -0.669 57.520 58.200 -0.019 0.000 1.072 196 S CB 1.642 64.838 63.200 -0.007 0.000 1.027 196 S HN 0.094 nan 8.310 nan 0.000 0.500 197 I N 3.894 124.440 120.570 -0.041 0.000 2.406 197 I HA 0.198 4.366 4.170 -0.003 0.000 0.293 197 I C 0.075 176.156 176.117 -0.061 0.000 1.101 197 I CA 0.010 61.286 61.300 -0.040 0.000 1.334 197 I CB -0.439 37.549 38.000 -0.019 0.000 1.421 197 I HN 0.516 nan 8.210 nan 0.000 0.513 198 I N 5.064 125.586 120.570 -0.081 0.000 2.525 198 I HA 0.651 4.819 4.170 -0.003 0.000 0.301 198 I C -2.385 173.723 176.117 -0.015 0.000 0.992 198 I CA -2.541 58.697 61.300 -0.102 0.000 1.162 198 I CB 0.700 38.531 38.000 -0.282 0.000 1.332 198 I HN 0.215 nan 8.210 nan 0.000 0.458 199 P HA 0.127 nan 4.420 nan 0.000 0.265 199 P C 0.840 178.169 177.300 0.049 0.000 1.187 199 P CA 0.391 63.521 63.100 0.049 0.000 0.766 199 P CB 0.639 32.386 31.700 0.078 0.000 0.820 200 E N 1.522 121.749 120.200 0.046 0.000 2.085 200 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 200 E C 1.383 178.028 176.600 0.075 0.000 0.994 200 E CA 2.033 58.465 56.400 0.054 0.000 0.801 200 E CB -1.651 nan 29.700 nan 0.000 0.743 200 E HN 0.729 nan 8.360 nan 0.000 0.453 201 D N 0.940 121.380 120.400 0.067 0.000 3.134 201 D HA 0.393 5.031 4.640 -0.003 0.000 0.248 201 D C 0.197 176.540 176.300 0.071 0.000 1.273 201 D CA 0.271 54.316 54.000 0.077 0.000 0.904 201 D CB -0.583 nan 40.800 nan 0.000 1.089 201 D HN 0.285 nan 8.370 nan 0.000 0.478 202 T N 0.584 115.168 114.554 0.051 0.000 2.794 202 T HA 0.323 4.671 4.350 -0.003 0.000 0.296 202 T C -0.174 174.417 174.700 -0.182 0.000 0.949 202 T CA -0.361 61.683 62.100 -0.092 0.000 1.101 202 T CB 0.373 69.102 68.868 -0.232 0.000 0.905 202 T HN 0.389 nan 8.240 nan 0.000 0.516 203 F N 5.115 124.868 119.950 -0.328 0.000 2.466 203 F HA 0.429 4.954 4.527 -0.004 0.000 0.363 203 F C -1.026 174.500 175.800 -0.457 0.000 1.109 203 F CA -1.665 56.183 58.000 -0.253 0.000 1.161 203 F CB -0.308 38.609 39.000 -0.138 0.000 1.117 203 F HN 0.434 nan 8.300 nan 0.000 0.539 204 F N 7.844 127.467 119.950 -0.545 0.000 2.308 204 F HA 0.389 4.914 4.527 -0.003 0.000 0.370 204 F C -1.891 173.462 175.800 -0.744 0.000 1.100 204 F CA -2.021 55.642 58.000 -0.562 0.000 1.108 204 F CB 0.372 39.209 39.000 -0.272 0.000 1.293 204 F HN 0.377 nan 8.300 nan 0.000 0.478 205 P HA 0.393 nan 4.420 nan 0.000 0.282 205 P C -0.739 176.495 177.300 -0.110 0.000 1.249 205 P CA -0.333 62.512 63.100 -0.424 0.000 0.806 205 P CB 1.863 33.414 31.700 -0.249 0.000 0.984 206 S N 0.000 115.681 115.700 -0.031 0.000 2.498 206 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 206 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 206 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517