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 2hvr_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMFKKYSSLE NHYNSKFIEK LYSLGLTGGE WVAREKIHGT NFSLIIERDK DATA SEQUENCE VTCAKRTGPI LPAEDFFGYE IILKNYADSI KAVQDIMETS AVVSYQVFGE DATA SEQUENCE FAGPGIQKNV DYGDKDFYVF DIIVTTESGD VTYVDDYMME SFCNTFKFKM DATA SEQUENCE APLLGRGKFE ELIKLPNDLD SVVQDYNFTV DHAGLVDANK CVWNAEAKGE DATA SEQUENCE VFTAEGYVLK PCYPSWLRNG NRVAIKCKNS KFXXXXXXXX XXXXXXELSE DATA SEQUENCE ADNKLVGILA CYVTLNRVNN VISKIGEIGP KDFGKVMGLT VQDILEETSR DATA SEQUENCE EGITLTQADN PSLIKKELVK MVQDVLRPAW IEL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.625 174.600 0.042 0.000 1.055 0 S CA 0.000 58.220 58.200 0.033 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 M N 1.998 121.611 119.600 0.022 0.000 2.557 1 M HA 0.409 4.889 4.480 0.000 0.000 0.259 1 M C 0.556 176.851 176.300 -0.008 0.000 1.086 1 M CA 0.245 55.536 55.300 -0.014 0.000 1.096 1 M CB -1.450 31.123 32.600 -0.046 0.000 1.424 1 M HN 0.490 nan 8.290 nan 0.000 0.488 2 F N 3.236 123.142 119.950 -0.073 0.000 2.623 2 F HA -0.021 4.506 4.527 0.000 0.000 0.383 2 F C 0.276 176.075 175.800 -0.002 0.000 1.077 2 F CA 0.781 58.745 58.000 -0.060 0.000 1.268 2 F CB 0.331 39.293 39.000 -0.064 0.000 1.053 2 F HN -0.126 nan 8.300 nan 0.000 0.571 3 K N 6.336 126.103 120.400 -1.054 0.000 2.541 3 K HA 0.151 4.471 4.320 0.000 0.000 0.250 3 K C -0.948 175.191 176.600 -0.768 0.000 0.950 3 K CA -1.020 54.874 56.287 -0.656 0.000 0.805 3 K CB 1.953 34.312 32.500 -0.235 0.000 1.166 3 K HN 0.680 nan 8.250 nan 0.000 0.430 4 K N 2.574 122.684 120.400 -0.482 0.000 2.448 4 K HA -0.024 4.296 4.320 0.000 0.000 0.278 4 K C -0.423 176.201 176.600 0.041 0.000 1.009 4 K CA -0.111 56.149 56.287 -0.046 0.000 0.995 4 K CB 0.280 32.881 32.500 0.169 0.000 0.917 4 K HN 0.397 nan 8.250 nan 0.000 0.481 5 Y N 3.747 124.001 120.300 -0.077 0.000 2.511 5 Y HA -0.010 4.540 4.550 0.000 0.000 0.332 5 Y C -0.069 175.769 175.900 -0.103 0.000 1.177 5 Y CA 0.003 57.889 58.100 -0.357 0.000 1.422 5 Y CB 0.427 38.599 38.460 -0.480 0.000 1.271 5 Y HN 0.718 nan 8.280 nan 0.000 0.550 6 S N 4.108 119.381 115.700 -0.712 0.000 2.563 6 S HA 0.152 4.622 4.470 0.000 0.000 0.294 6 S C 0.117 174.300 174.600 -0.695 0.000 1.279 6 S CA -0.334 57.512 58.200 -0.589 0.000 1.069 6 S CB -0.204 62.618 63.200 -0.629 0.000 0.828 6 S HN 0.818 nan 8.310 nan 0.000 0.497 7 S N 3.923 119.415 115.700 -0.347 0.000 2.603 7 S HA 0.615 5.085 4.470 0.000 0.000 0.268 7 S C -0.055 174.348 174.600 -0.328 0.000 1.317 7 S CA -1.006 57.032 58.200 -0.271 0.000 1.012 7 S CB 0.085 63.193 63.200 -0.154 0.000 0.926 7 S HN 0.717 nan 8.310 nan 0.000 0.539 8 L N 0.611 121.667 121.223 -0.279 0.000 2.303 8 L HA 0.626 4.967 4.340 0.000 0.000 0.266 8 L C -0.011 176.671 176.870 -0.315 0.000 1.011 8 L CA -1.030 53.631 54.840 -0.299 0.000 0.818 8 L CB 1.227 43.140 42.059 -0.243 0.000 1.326 8 L HN 0.571 nan 8.230 nan 0.000 0.435 9 E N 1.458 121.430 120.200 -0.380 0.000 2.166 9 E HA 0.283 4.633 4.350 0.000 0.000 0.275 9 E C -0.991 175.433 176.600 -0.294 0.000 0.941 9 E CA -0.711 55.430 56.400 -0.432 0.000 0.784 9 E CB 1.398 30.610 29.700 -0.814 0.000 1.115 9 E HN 0.382 nan 8.360 nan 0.000 0.399 10 N N 2.763 121.241 118.700 -0.370 0.000 2.458 10 N HA -0.063 4.677 4.740 0.000 0.000 0.258 10 N C 1.289 176.592 175.510 -0.345 0.000 1.219 10 N CA 0.089 52.856 53.050 -0.471 0.000 0.902 10 N CB 0.534 38.373 38.487 -1.081 0.000 1.076 10 N HN 0.549 nan 8.380 nan 0.000 0.455 11 H N 2.566 121.461 119.070 -0.292 0.000 2.518 11 H HA -0.205 4.351 4.556 0.000 0.000 0.294 11 H C 1.143 176.469 175.328 -0.004 0.000 1.083 11 H CA 1.474 57.463 56.048 -0.098 0.000 1.264 11 H CB -0.439 29.272 29.762 -0.085 0.000 1.370 11 H HN 0.783 nan 8.280 nan 0.000 0.560 12 Y N 0.716 120.726 120.300 -0.484 0.000 2.420 12 Y HA 0.133 4.683 4.550 0.000 0.000 0.292 12 Y C 1.142 176.970 175.900 -0.120 0.000 1.119 12 Y CA -0.387 57.483 58.100 -0.383 0.000 1.229 12 Y CB -0.806 37.423 38.460 -0.384 0.000 1.026 12 Y HN 0.050 nan 8.280 nan 0.000 0.554 13 N N 2.073 120.800 118.700 0.044 0.000 2.416 13 N HA -0.116 4.624 4.740 0.000 0.000 0.291 13 N C 1.146 176.742 175.510 0.144 0.000 1.257 13 N CA 0.737 53.864 53.050 0.128 0.000 1.043 13 N CB 0.400 38.898 38.487 0.019 0.000 1.441 13 N HN 0.462 nan 8.380 nan 0.000 0.490 14 S N 3.455 119.234 115.700 0.133 0.000 2.442 14 S HA -0.092 4.378 4.470 0.000 0.000 0.236 14 S C 1.499 176.172 174.600 0.121 0.000 1.007 14 S CA 1.005 59.278 58.200 0.120 0.000 0.965 14 S CB 0.171 63.422 63.200 0.084 0.000 0.773 14 S HN 0.621 nan 8.310 nan 0.000 0.504 15 K N 0.162 120.636 120.400 0.123 0.000 1.987 15 K HA -0.166 4.154 4.320 0.000 0.000 0.216 15 K C 1.740 178.424 176.600 0.139 0.000 1.051 15 K CA 1.954 58.310 56.287 0.114 0.000 0.942 15 K CB -0.575 31.995 32.500 0.117 0.000 0.722 15 K HN 0.417 nan 8.250 nan 0.000 0.444 16 F N 2.105 122.067 119.950 0.019 0.000 2.069 16 F HA -0.226 4.301 4.527 0.000 0.000 0.298 16 F C 2.017 177.824 175.800 0.012 0.000 1.113 16 F CA 1.307 59.310 58.000 0.006 0.000 1.214 16 F CB -0.198 38.795 39.000 -0.013 0.000 0.978 16 F HN -0.062 nan 8.300 nan 0.000 0.474 17 I N 0.599 121.228 120.570 0.099 0.000 2.185 17 I HA -0.294 3.876 4.170 0.000 0.000 0.246 17 I C 2.320 178.439 176.117 0.004 0.000 1.088 17 I CA 1.515 62.828 61.300 0.021 0.000 1.347 17 I CB -1.435 36.683 38.000 0.197 0.000 1.041 17 I HN 0.263 nan 8.210 nan 0.000 0.415 18 E N 1.141 121.380 120.200 0.064 0.000 2.047 18 E HA -0.181 4.169 4.350 0.000 0.000 0.191 18 E C 2.120 178.711 176.600 -0.016 0.000 0.987 18 E CA 0.935 57.384 56.400 0.083 0.000 0.799 18 E CB -0.266 29.465 29.700 0.051 0.000 0.752 18 E HN 0.511 nan 8.360 nan 0.000 0.449 19 K N 0.746 121.084 120.400 -0.104 0.000 2.032 19 K HA -0.177 4.143 4.320 0.000 0.000 0.218 19 K C 2.407 178.868 176.600 -0.232 0.000 1.054 19 K CA 1.559 57.752 56.287 -0.157 0.000 0.941 19 K CB -0.472 31.907 32.500 -0.203 0.000 0.720 19 K HN 0.071 nan 8.250 nan 0.000 0.449 20 L N -0.471 120.493 121.223 -0.432 0.000 2.042 20 L HA -0.233 4.107 4.340 0.000 0.000 0.210 20 L C 2.437 179.104 176.870 -0.338 0.000 1.076 20 L CA 1.493 56.060 54.840 -0.455 0.000 0.749 20 L CB -0.660 41.002 42.059 -0.663 0.000 0.893 20 L HN 0.219 nan 8.230 nan 0.000 0.432 21 Y N 0.531 120.672 120.300 -0.265 0.000 2.165 21 Y HA -0.324 4.226 4.550 0.000 0.000 0.286 21 Y C 3.144 178.964 175.900 -0.134 0.000 1.155 21 Y CA 1.717 59.696 58.100 -0.201 0.000 1.164 21 Y CB -0.251 38.113 38.460 -0.159 0.000 0.978 21 Y HN 0.333 nan 8.280 nan 0.000 0.513 22 S N 0.263 115.990 115.700 0.045 0.000 2.348 22 S HA -0.212 4.258 4.470 0.000 0.000 0.221 22 S C 1.700 176.291 174.600 -0.015 0.000 1.033 22 S CA 1.423 59.629 58.200 0.010 0.000 1.010 22 S CB -1.058 62.139 63.200 -0.005 0.000 0.891 22 S HN 0.451 nan 8.310 nan 0.000 0.442 23 L N 1.774 122.969 121.223 -0.048 0.000 2.622 23 L HA 0.235 4.575 4.340 0.000 0.000 0.233 23 L C 1.846 178.688 176.870 -0.047 0.000 1.156 23 L CA 0.397 55.209 54.840 -0.047 0.000 0.866 23 L CB -1.039 40.983 42.059 -0.061 0.000 0.980 23 L HN 0.677 nan 8.230 nan 0.000 0.448 24 G N 0.073 108.843 108.800 -0.051 0.000 2.179 24 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 24 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 24 G C 0.721 175.583 174.900 -0.064 0.000 1.010 24 G CA 0.334 45.407 45.100 -0.044 0.000 0.736 24 G HN 0.397 nan 8.290 nan 0.000 0.513 25 L N 0.802 121.956 121.223 -0.115 0.000 2.610 25 L HA 0.109 4.449 4.340 0.000 0.000 0.232 25 L C 2.541 179.394 176.870 -0.028 0.000 1.149 25 L CA 1.404 56.197 54.840 -0.079 0.000 0.872 25 L CB -0.146 41.841 42.059 -0.120 0.000 0.992 25 L HN 0.494 nan 8.230 nan 0.000 0.447 26 T N -4.001 110.413 114.554 -0.233 0.000 3.122 26 T HA 0.220 4.570 4.350 0.000 0.000 0.250 26 T C 0.972 175.606 174.700 -0.109 0.000 1.067 26 T CA 0.058 61.885 62.100 -0.456 0.000 0.966 26 T CB 0.173 68.299 68.868 -1.237 0.000 1.002 26 T HN 0.206 nan 8.240 nan 0.000 0.542 27 G N 0.376 109.227 108.800 0.085 0.000 2.509 27 G HA2 0.563 4.523 3.960 0.000 0.000 0.269 27 G HA3 0.563 4.523 3.960 0.000 0.000 0.269 27 G C 0.628 175.709 174.900 0.301 0.000 1.416 27 G CA -0.170 45.014 45.100 0.139 0.000 1.052 27 G HN 1.007 nan 8.290 nan 0.000 0.542 28 G N -0.956 107.974 108.800 0.216 0.000 2.806 28 G HA2 -0.080 3.880 3.960 0.000 0.000 0.236 28 G HA3 -0.080 3.880 3.960 0.000 0.000 0.236 28 G C 0.066 175.193 174.900 0.378 0.000 1.387 28 G CA 0.260 45.504 45.100 0.241 0.000 0.884 28 G HN 1.127 nan 8.290 nan 0.000 0.560 29 E N -0.714 119.702 120.200 0.360 0.000 2.283 29 E HA 0.536 4.886 4.350 0.000 0.000 0.278 29 E C -0.819 176.025 176.600 0.407 0.000 1.027 29 E CA -0.649 55.990 56.400 0.398 0.000 0.843 29 E CB 1.130 31.055 29.700 0.376 0.000 1.062 29 E HN 0.457 nan 8.360 nan 0.000 0.401 30 W N 1.857 123.225 121.300 0.112 0.000 2.671 30 W HA 0.567 5.227 4.660 0.000 0.000 0.360 30 W C -0.724 175.800 176.519 0.008 0.000 1.128 30 W CA -0.789 56.598 57.345 0.070 0.000 1.184 30 W CB 1.756 31.285 29.460 0.115 0.000 1.415 30 W HN 0.365 nan 8.180 nan 0.000 0.604 31 V N 1.485 121.512 119.914 0.188 0.000 2.888 31 V HA 0.858 4.978 4.120 0.000 0.000 0.309 31 V C -1.294 174.859 176.094 0.099 0.000 1.114 31 V CA -0.945 61.393 62.300 0.064 0.000 0.940 31 V CB 1.565 33.338 31.823 -0.083 0.000 1.021 31 V HN 0.670 nan 8.190 nan 0.000 0.426 32 A N 6.692 129.549 122.820 0.062 0.000 2.355 32 A HA 0.970 5.290 4.320 0.000 0.000 0.317 32 A C -0.544 177.068 177.584 0.048 0.000 1.094 32 A CA -0.763 51.323 52.037 0.081 0.000 0.764 32 A CB 1.373 20.358 19.000 -0.025 0.000 1.230 32 A HN 0.853 nan 8.150 nan 0.000 0.448 33 R N 1.031 121.582 120.500 0.085 0.000 2.686 33 R HA 0.346 4.686 4.340 0.000 0.000 0.283 33 R C -0.691 175.651 176.300 0.069 0.000 0.978 33 R CA -0.773 55.359 56.100 0.053 0.000 0.897 33 R CB 2.307 32.628 30.300 0.034 0.000 1.192 33 R HN 0.924 nan 8.270 nan 0.000 0.457 34 E N 2.714 122.930 120.200 0.026 0.000 2.529 34 E HA -0.113 4.237 4.350 0.000 0.000 0.259 34 E C -0.675 175.924 176.600 -0.001 0.000 0.966 34 E CA 0.335 56.749 56.400 0.023 0.000 0.937 34 E CB 0.692 30.363 29.700 -0.048 0.000 0.923 34 E HN 0.258 nan 8.360 nan 0.000 0.468 35 K N 6.150 126.557 120.400 0.013 0.000 2.273 35 K HA 0.170 4.490 4.320 0.000 0.000 0.287 35 K C -0.475 176.127 176.600 0.004 0.000 1.089 35 K CA -0.380 55.888 56.287 -0.032 0.000 0.909 35 K CB 0.293 32.753 32.500 -0.066 0.000 1.123 35 K HN 0.506 nan 8.250 nan 0.000 0.473 36 I N 3.374 123.931 120.570 -0.022 0.000 2.519 36 I HA 0.003 4.173 4.170 0.000 0.000 0.287 36 I C 0.294 176.476 176.117 0.108 0.000 1.047 36 I CA -0.536 60.733 61.300 -0.052 0.000 1.381 36 I CB 0.582 38.380 38.000 -0.336 0.000 1.417 36 I HN 0.582 nan 8.210 nan 0.000 0.540 37 H N 5.203 124.343 119.070 0.117 0.000 2.821 37 H HA 0.451 5.007 4.556 0.000 0.000 0.262 37 H C 0.101 175.491 175.328 0.104 0.000 1.402 37 H CA -0.458 55.667 56.048 0.129 0.000 1.293 37 H CB 0.122 29.979 29.762 0.159 0.000 1.533 37 H HN 0.712 nan 8.280 nan 0.000 0.528 38 G N 1.390 110.200 108.800 0.017 0.000 3.259 38 G HA2 0.285 4.245 3.960 0.000 0.000 0.193 38 G HA3 0.285 4.245 3.960 0.000 0.000 0.193 38 G C -0.727 174.095 174.900 -0.131 0.000 1.457 38 G CA -0.056 44.968 45.100 -0.127 0.000 0.771 38 G HN 0.502 nan 8.290 nan 0.000 0.765 39 T N 0.494 115.055 114.554 0.012 0.000 2.993 39 T HA 0.371 4.721 4.350 0.000 0.000 0.312 39 T C -1.310 173.647 174.700 0.429 0.000 1.115 39 T CA -0.651 61.544 62.100 0.158 0.000 1.027 39 T CB 1.278 70.155 68.868 0.015 0.000 1.116 39 T HN 0.452 nan 8.240 nan 0.000 0.464 40 N N 3.722 122.700 118.700 0.463 0.000 2.454 40 N HA 0.209 4.949 4.740 0.000 0.000 0.260 40 N C -1.103 174.794 175.510 0.645 0.000 1.218 40 N CA 0.522 53.892 53.050 0.533 0.000 0.904 40 N CB 0.208 38.973 38.487 0.463 0.000 1.065 40 N HN 0.527 nan 8.380 nan 0.000 0.462 41 F N 1.611 121.822 119.950 0.436 0.000 2.626 41 F HA 0.532 5.059 4.527 0.000 0.000 0.311 41 F C -0.958 174.952 175.800 0.182 0.000 1.088 41 F CA -0.382 57.803 58.000 0.308 0.000 0.949 41 F CB 1.650 40.853 39.000 0.338 0.000 1.322 41 F HN 0.492 nan 8.300 nan 0.000 0.461 42 S N 3.435 118.602 115.700 -0.890 0.000 2.543 42 S HA 0.679 5.149 4.470 0.000 0.000 0.274 42 S C -2.091 171.913 174.600 -0.993 0.000 1.149 42 S CA -0.977 56.781 58.200 -0.737 0.000 0.866 42 S CB 1.462 64.248 63.200 -0.690 0.000 1.111 42 S HN 0.756 nan 8.310 nan 0.000 0.457 43 L N 2.338 123.168 121.223 -0.655 0.000 2.298 43 L HA 0.538 4.878 4.340 0.000 0.000 0.284 43 L C -0.678 175.995 176.870 -0.328 0.000 1.013 43 L CA -0.735 53.834 54.840 -0.451 0.000 0.824 43 L CB 1.195 43.089 42.059 -0.275 0.000 1.221 43 L HN 0.665 nan 8.230 nan 0.000 0.418 44 I N 5.280 125.695 120.570 -0.258 0.000 2.256 44 I HA 0.214 4.384 4.170 0.000 0.000 0.294 44 I C 0.093 176.152 176.117 -0.096 0.000 1.127 44 I CA -0.136 61.056 61.300 -0.180 0.000 1.247 44 I CB 0.227 38.148 38.000 -0.132 0.000 1.460 44 I HN 0.465 nan 8.210 nan 0.000 0.511 45 I N 6.033 126.570 120.570 -0.055 0.000 2.347 45 I HA 0.182 4.352 4.170 0.000 0.000 0.294 45 I C 0.567 176.697 176.117 0.022 0.000 1.090 45 I CA 0.059 61.365 61.300 0.011 0.000 1.314 45 I CB 0.180 38.223 38.000 0.071 0.000 1.423 45 I HN 0.595 nan 8.210 nan 0.000 0.503 46 E N 4.977 125.176 120.200 -0.002 0.000 2.254 46 E HA 0.411 4.761 4.350 0.000 0.000 0.258 46 E C 0.729 177.329 176.600 0.001 0.000 1.033 46 E CA -0.831 55.562 56.400 -0.011 0.000 0.893 46 E CB 1.412 31.098 29.700 -0.024 0.000 1.204 46 E HN 0.413 nan 8.360 nan 0.000 0.425 47 R N 0.902 121.398 120.500 -0.007 0.000 2.066 47 R HA -0.112 4.228 4.340 0.000 0.000 0.232 47 R C 0.948 177.247 176.300 -0.001 0.000 1.131 47 R CA 1.555 57.655 56.100 -0.001 0.000 0.955 47 R CB -0.284 30.013 30.300 -0.006 0.000 0.851 47 R HN 0.563 nan 8.270 nan 0.000 0.432 48 D N 0.593 120.990 120.400 -0.006 0.000 2.349 48 D HA 0.031 4.671 4.640 0.000 0.000 0.214 48 D C 0.318 176.616 176.300 -0.005 0.000 1.063 48 D CA 0.031 54.028 54.000 -0.005 0.000 0.847 48 D CB 0.138 40.934 40.800 -0.007 0.000 0.933 48 D HN 0.279 nan 8.370 nan 0.000 0.513 49 K N -1.922 118.475 120.400 -0.005 0.000 2.642 49 K HA 0.533 4.853 4.320 0.000 0.000 0.290 49 K C -2.069 174.527 176.600 -0.006 0.000 1.006 49 K CA -1.149 55.136 56.287 -0.005 0.000 0.869 49 K CB 1.928 34.422 32.500 -0.009 0.000 1.499 49 K HN -0.133 nan 8.250 nan 0.000 0.403 50 V N 0.999 120.910 119.914 -0.004 0.000 2.531 50 V HA 0.580 4.700 4.120 0.000 0.000 0.301 50 V C -1.602 174.480 176.094 -0.020 0.000 1.034 50 V CA -0.008 62.286 62.300 -0.009 0.000 0.865 50 V CB 1.970 33.800 31.823 0.011 0.000 0.995 50 V HN 0.886 nan 8.190 nan 0.000 0.424 51 T N 6.311 120.832 114.554 -0.055 0.000 2.809 51 T HA 0.415 4.765 4.350 0.000 0.000 0.284 51 T C -0.284 174.323 174.700 -0.154 0.000 0.992 51 T CA -0.240 61.814 62.100 -0.077 0.000 0.957 51 T CB 0.800 69.622 68.868 -0.077 0.000 0.942 51 T HN 0.843 nan 8.240 nan 0.000 0.439 52 C N 2.927 122.130 119.300 -0.162 0.000 2.534 52 C HA 0.926 5.386 4.460 0.000 0.000 0.385 52 C C 0.862 175.572 174.990 -0.466 0.000 1.264 52 C CA -0.414 58.388 59.018 -0.360 0.000 2.342 52 C CB -0.172 27.469 27.740 -0.164 0.000 2.564 52 C HN 1.049 nan 8.230 nan 0.000 0.603 53 A N 1.909 124.318 122.820 -0.685 0.000 2.594 53 A HA 0.749 5.069 4.320 0.000 0.000 0.295 53 A C -0.707 176.573 177.584 -0.506 0.000 1.071 53 A CA -0.769 50.963 52.037 -0.510 0.000 0.685 53 A CB 1.078 19.952 19.000 -0.210 0.000 1.285 53 A HN 0.906 nan 8.150 nan 0.000 0.405 54 K N 0.180 120.314 120.400 -0.444 0.000 2.583 54 K HA 0.573 4.893 4.320 0.000 0.000 0.263 54 K C 0.911 177.548 176.600 0.063 0.000 1.038 54 K CA -0.592 55.520 56.287 -0.292 0.000 1.031 54 K CB 0.706 32.765 32.500 -0.735 0.000 1.399 54 K HN 0.553 nan 8.250 nan 0.000 0.531 55 R N -0.014 120.610 120.500 0.207 0.000 2.105 55 R HA -0.131 4.209 4.340 0.000 0.000 0.239 55 R C 1.627 178.128 176.300 0.335 0.000 1.135 55 R CA 2.497 58.791 56.100 0.324 0.000 0.967 55 R CB -0.504 29.979 30.300 0.305 0.000 0.861 55 R HN 0.881 nan 8.270 nan 0.000 0.442 56 T N -4.079 110.560 114.554 0.142 0.000 3.054 56 T HA 0.440 4.790 4.350 0.000 0.000 0.255 56 T C 0.464 175.014 174.700 -0.250 0.000 1.035 56 T CA 0.076 62.231 62.100 0.091 0.000 0.941 56 T CB 1.125 70.019 68.868 0.044 0.000 1.026 56 T HN 0.359 nan 8.240 nan 0.000 0.533 57 G N 1.067 109.415 108.800 -0.753 0.000 2.313 57 G HA2 0.479 4.439 3.960 0.000 0.000 0.296 57 G HA3 0.479 4.439 3.960 0.000 0.000 0.296 57 G C -3.409 170.846 174.900 -1.075 0.000 1.356 57 G CA -1.056 43.147 45.100 -1.495 0.000 0.833 57 G HN -0.021 nan 8.290 nan 0.000 0.552 58 P HA 0.383 nan 4.420 nan 0.000 0.271 58 P C -0.238 176.819 177.300 -0.405 0.000 1.233 58 P CA -0.177 62.640 63.100 -0.472 0.000 0.789 58 P CB 0.601 32.120 31.700 -0.303 0.000 0.951 59 I N 1.863 122.206 120.570 -0.380 0.000 2.304 59 I HA 0.156 4.326 4.170 0.000 0.000 0.291 59 I C 0.435 176.431 176.117 -0.200 0.000 1.018 59 I CA -0.545 60.540 61.300 -0.358 0.000 1.260 59 I CB 0.191 37.860 38.000 -0.552 0.000 1.390 59 I HN 0.127 nan 8.210 nan 0.000 0.475 60 L N 8.411 129.552 121.223 -0.137 0.000 2.483 60 L HA 0.060 4.400 4.340 0.000 0.000 0.276 60 L C -1.174 175.692 176.870 -0.007 0.000 1.213 60 L CA -1.053 53.747 54.840 -0.068 0.000 0.843 60 L CB -0.013 42.013 42.059 -0.055 0.000 1.107 60 L HN 0.412 nan 8.230 nan 0.000 0.487 61 P HA -0.229 nan 4.420 nan 0.000 0.218 61 P C 0.894 178.231 177.300 0.062 0.000 1.146 61 P CA 1.605 64.732 63.100 0.046 0.000 0.820 61 P CB 0.231 31.945 31.700 0.024 0.000 0.778 62 A N -1.026 121.819 122.820 0.042 0.000 1.997 62 A HA -0.016 4.304 4.320 0.000 0.000 0.212 62 A C 1.224 178.847 177.584 0.065 0.000 1.178 62 A CA -0.007 52.057 52.037 0.045 0.000 0.698 62 A CB -0.789 18.225 19.000 0.024 0.000 0.842 62 A HN 0.158 nan 8.150 nan 0.000 0.458 63 E N 1.012 121.249 120.200 0.062 0.000 2.442 63 E HA 0.009 4.359 4.350 0.000 0.000 0.262 63 E C -0.970 175.732 176.600 0.171 0.000 1.004 63 E CA -0.065 56.382 56.400 0.079 0.000 0.928 63 E CB 0.311 30.028 29.700 0.028 0.000 0.937 63 E HN 0.360 nan 8.360 nan 0.000 0.446 64 D N 3.867 124.366 120.400 0.165 0.000 2.278 64 D HA 0.202 4.842 4.640 0.000 0.000 0.245 64 D C -1.607 174.852 176.300 0.266 0.000 1.052 64 D CA -0.497 53.639 54.000 0.226 0.000 0.834 64 D CB 0.706 41.568 40.800 0.103 0.000 1.194 64 D HN 0.329 nan 8.370 nan 0.000 0.481 65 F N 5.453 125.550 119.950 0.244 0.000 2.809 65 F HA 0.232 4.759 4.527 0.000 0.000 0.369 65 F C -0.353 175.722 175.800 0.459 0.000 1.225 65 F CA -0.800 57.316 58.000 0.192 0.000 1.201 65 F CB -0.249 38.841 39.000 0.151 0.000 1.527 65 F HN 0.346 nan 8.300 nan 0.000 0.565 66 F N 2.259 122.173 119.950 -0.060 0.000 3.079 66 F HA -0.216 4.311 4.527 0.000 0.000 0.285 66 F C 1.498 177.386 175.800 0.147 0.000 0.819 66 F CA 1.084 59.025 58.000 -0.099 0.000 1.067 66 F CB -1.508 37.217 39.000 -0.458 0.000 1.263 66 F HN 0.813 nan 8.300 nan 0.000 0.458 67 G N -0.835 108.180 108.800 0.359 0.000 2.182 67 G HA2 -0.397 3.563 3.960 0.000 0.000 0.248 67 G HA3 -0.397 3.563 3.960 0.000 0.000 0.248 67 G C 0.632 175.691 174.900 0.265 0.000 1.042 67 G CA 0.378 45.627 45.100 0.248 0.000 0.775 67 G HN 1.126 nan 8.290 nan 0.000 0.501 68 Y N 0.047 120.524 120.300 0.296 0.000 2.298 68 Y HA -0.119 4.431 4.550 0.000 0.000 0.287 68 Y C 2.238 178.063 175.900 -0.125 0.000 1.164 68 Y CA 1.494 59.524 58.100 -0.116 0.000 1.229 68 Y CB -0.206 38.292 38.460 0.063 0.000 0.977 68 Y HN 0.436 nan 8.280 nan 0.000 0.538 69 E N 0.987 120.681 120.200 -0.844 0.000 2.219 69 E HA -0.258 4.092 4.350 0.000 0.000 0.198 69 E C 1.968 178.420 176.600 -0.246 0.000 0.998 69 E CA 1.557 57.596 56.400 -0.603 0.000 0.818 69 E CB -0.723 28.694 29.700 -0.472 0.000 0.741 69 E HN 0.642 nan 8.360 nan 0.000 0.477 70 I N 1.132 121.604 120.570 -0.163 0.000 2.614 70 I HA -0.146 4.024 4.170 0.000 0.000 0.258 70 I C 2.048 178.131 176.117 -0.055 0.000 1.189 70 I CA 0.752 62.010 61.300 -0.071 0.000 1.462 70 I CB -0.029 37.975 38.000 0.008 0.000 1.092 70 I HN 0.004 nan 8.210 nan 0.000 0.442 71 I N -1.361 119.135 120.570 -0.123 0.000 2.703 71 I HA -0.140 4.030 4.170 0.000 0.000 0.259 71 I C 2.042 178.223 176.117 0.106 0.000 1.151 71 I CA 0.230 61.518 61.300 -0.020 0.000 1.470 71 I CB -0.120 37.661 38.000 -0.364 0.000 1.112 71 I HN 0.192 nan 8.210 nan 0.000 0.437 72 L N 1.168 122.411 121.223 0.033 0.000 2.027 72 L HA -0.193 4.147 4.340 0.000 0.000 0.206 72 L C 2.408 179.301 176.870 0.038 0.000 1.074 72 L CA 1.928 56.811 54.840 0.071 0.000 0.745 72 L CB -0.791 41.294 42.059 0.043 0.000 0.898 72 L HN 0.053 nan 8.230 nan 0.000 0.433 73 K N -0.082 120.309 120.400 -0.015 0.000 2.002 73 K HA -0.133 4.187 4.320 0.000 0.000 0.209 73 K C 1.802 178.362 176.600 -0.067 0.000 1.048 73 K CA 1.610 57.873 56.287 -0.040 0.000 0.930 73 K CB -0.394 32.073 32.500 -0.055 0.000 0.714 73 K HN 0.258 nan 8.250 nan 0.000 0.438 74 N N -0.607 118.040 118.700 -0.089 0.000 2.453 74 N HA -0.117 4.623 4.740 0.000 0.000 0.183 74 N C 0.261 175.473 175.510 -0.496 0.000 1.041 74 N CA 0.915 53.813 53.050 -0.254 0.000 0.900 74 N CB 0.053 38.383 38.487 -0.262 0.000 0.961 74 N HN 0.319 nan 8.380 nan 0.000 0.443 75 Y N -0.933 119.340 120.300 -0.044 0.000 2.682 75 Y HA 0.447 4.997 4.550 0.000 0.000 0.251 75 Y C 1.567 177.425 175.900 -0.069 0.000 1.172 75 Y CA -0.562 57.489 58.100 -0.081 0.000 1.186 75 Y CB 0.142 38.598 38.460 -0.008 0.000 1.216 75 Y HN -0.073 nan 8.280 nan 0.000 0.540 76 A N 0.140 122.971 122.820 0.018 0.000 1.917 76 A HA -0.238 4.082 4.320 0.000 0.000 0.219 76 A C 1.822 179.398 177.584 -0.013 0.000 1.182 76 A CA 2.501 54.544 52.037 0.011 0.000 0.633 76 A CB -0.333 18.657 19.000 -0.017 0.000 0.819 76 A HN 0.330 nan 8.150 nan 0.000 0.448 77 D N -0.419 119.949 120.400 -0.053 0.000 2.149 77 D HA -0.044 4.596 4.640 0.000 0.000 0.201 77 D C 2.326 178.589 176.300 -0.063 0.000 0.972 77 D CA 1.405 55.371 54.000 -0.057 0.000 0.835 77 D CB -0.339 40.416 40.800 -0.075 0.000 0.966 77 D HN 0.405 nan 8.370 nan 0.000 0.476 78 S N 0.692 116.324 115.700 -0.113 0.000 2.348 78 S HA -0.096 4.375 4.470 0.000 0.000 0.221 78 S C 2.242 176.808 174.600 -0.056 0.000 1.033 78 S CA 0.559 58.636 58.200 -0.204 0.000 1.010 78 S CB -0.227 62.529 63.200 -0.739 0.000 0.891 78 S HN 0.259 nan 8.310 nan 0.000 0.442 79 I N 1.663 122.276 120.570 0.071 0.000 2.194 79 I HA -0.264 3.906 4.170 0.000 0.000 0.246 79 I C 2.608 178.726 176.117 0.002 0.000 1.093 79 I CA 1.322 62.694 61.300 0.120 0.000 1.355 79 I CB -0.344 37.735 38.000 0.132 0.000 1.046 79 I HN 0.277 nan 8.210 nan 0.000 0.413 80 K N 1.421 121.814 120.400 -0.013 0.000 2.002 80 K HA -0.208 4.112 4.320 0.000 0.000 0.209 80 K C 2.264 178.828 176.600 -0.059 0.000 1.048 80 K CA 1.623 57.895 56.287 -0.026 0.000 0.930 80 K CB -0.166 32.324 32.500 -0.017 0.000 0.714 80 K HN 0.283 nan 8.250 nan 0.000 0.438 81 A N 0.881 123.660 122.820 -0.067 0.000 1.917 81 A HA -0.151 4.170 4.320 0.000 0.000 0.219 81 A C 2.268 179.655 177.584 -0.329 0.000 1.182 81 A CA 1.921 53.920 52.037 -0.062 0.000 0.633 81 A CB -0.709 18.354 19.000 0.106 0.000 0.819 81 A HN 0.211 nan 8.150 nan 0.000 0.448 82 V N -0.191 119.353 119.914 -0.617 0.000 2.307 82 V HA -0.305 3.815 4.120 0.000 0.000 0.245 82 V C 2.611 178.545 176.094 -0.265 0.000 1.045 82 V CA 2.205 63.995 62.300 -0.850 0.000 1.024 82 V CB -0.937 30.526 31.823 -0.600 0.000 0.651 82 V HN 0.666 nan 8.190 nan 0.000 0.449 83 Q N -0.329 119.398 119.800 -0.120 0.000 2.170 83 Q HA -0.256 4.084 4.340 0.000 0.000 0.203 83 Q C 1.919 177.912 176.000 -0.012 0.000 0.976 83 Q CA 1.807 57.595 55.803 -0.026 0.000 0.858 83 Q CB -0.290 28.440 28.738 -0.012 0.000 0.907 83 Q HN 0.611 nan 8.270 nan 0.000 0.433 84 D N 0.444 120.828 120.400 -0.026 0.000 2.263 84 D HA -0.123 4.517 4.640 0.000 0.000 0.208 84 D C 1.500 177.824 176.300 0.040 0.000 0.971 84 D CA 0.866 54.872 54.000 0.010 0.000 0.867 84 D CB 0.097 40.909 40.800 0.018 0.000 0.929 84 D HN 0.429 nan 8.370 nan 0.000 0.492 85 I N -3.658 116.942 120.570 0.050 0.000 3.941 85 I HA 0.196 4.367 4.170 0.000 0.000 0.321 85 I C 1.625 177.819 176.117 0.128 0.000 1.284 85 I CA 0.326 61.695 61.300 0.114 0.000 1.226 85 I CB -0.157 37.970 38.000 0.212 0.000 1.045 85 I HN -0.172 nan 8.210 nan 0.000 0.420 86 M N 0.649 120.316 119.600 0.113 0.000 2.175 86 M HA -0.086 4.394 4.480 0.000 0.000 0.264 86 M C 2.052 178.387 176.300 0.058 0.000 1.063 86 M CA 1.398 56.766 55.300 0.113 0.000 1.119 86 M CB -0.451 32.206 32.600 0.095 0.000 1.377 86 M HN 0.219 nan 8.290 nan 0.000 0.415 87 E N 0.143 120.370 120.200 0.045 0.000 2.149 87 E HA -0.269 4.081 4.350 0.000 0.000 0.215 87 E C 1.845 178.462 176.600 0.029 0.000 1.055 87 E CA 2.437 58.855 56.400 0.029 0.000 0.870 87 E CB -0.906 28.811 29.700 0.029 0.000 0.764 87 E HN 0.632 nan 8.360 nan 0.000 0.463 88 T N -2.510 112.069 114.554 0.042 0.000 3.054 88 T HA 0.117 4.467 4.350 0.000 0.000 0.255 88 T C 1.432 176.160 174.700 0.047 0.000 1.035 88 T CA 0.497 62.621 62.100 0.040 0.000 0.941 88 T CB 0.107 69.000 68.868 0.042 0.000 1.026 88 T HN 0.100 nan 8.240 nan 0.000 0.533 89 S N 1.038 116.774 115.700 0.060 0.000 2.614 89 S HA 0.582 5.052 4.470 0.000 0.000 0.230 89 S C 1.469 176.087 174.600 0.029 0.000 0.952 89 S CA 0.156 58.396 58.200 0.067 0.000 0.949 89 S CB -0.618 62.656 63.200 0.124 0.000 0.786 89 S HN 1.307 nan 8.310 nan 0.000 0.478 90 A N -0.343 122.482 122.820 0.008 0.000 2.799 90 A HA -0.121 4.199 4.320 0.000 0.000 0.287 90 A C 0.212 177.762 177.584 -0.056 0.000 1.484 90 A CA 0.856 52.882 52.037 -0.017 0.000 0.813 90 A CB -2.434 16.561 19.000 -0.008 0.000 1.009 90 A HN 0.876 nan 8.150 nan 0.000 0.545 91 V N 0.214 120.074 119.914 -0.090 0.000 2.357 91 V HA 0.263 4.383 4.120 0.000 0.000 0.284 91 V C 1.457 177.436 176.094 -0.192 0.000 1.018 91 V CA 0.197 62.369 62.300 -0.214 0.000 0.841 91 V CB 1.554 33.127 31.823 -0.417 0.000 0.991 91 V HN 0.388 nan 8.190 nan 0.000 0.437 92 V N 3.817 123.628 119.914 -0.172 0.000 2.719 92 V HA 0.037 4.157 4.120 0.000 0.000 0.252 92 V C 0.836 176.846 176.094 -0.140 0.000 1.065 92 V CA 1.504 63.730 62.300 -0.124 0.000 1.086 92 V CB 0.026 31.791 31.823 -0.097 0.000 0.700 92 V HN 0.976 nan 8.190 nan 0.000 0.467 93 S N -2.003 113.563 115.700 -0.223 0.000 2.586 93 S HA 0.576 5.046 4.470 0.000 0.000 0.277 93 S C -1.550 172.881 174.600 -0.282 0.000 1.131 93 S CA -0.776 57.312 58.200 -0.187 0.000 0.848 93 S CB 0.990 64.118 63.200 -0.119 0.000 1.091 93 S HN 0.071 nan 8.310 nan 0.000 0.453 94 Y N 1.157 121.399 120.300 -0.097 0.000 2.326 94 Y HA 0.532 5.082 4.550 0.000 0.000 0.331 94 Y C 0.182 175.945 175.900 -0.229 0.000 0.962 94 Y CA -0.485 57.527 58.100 -0.147 0.000 1.167 94 Y CB 2.059 40.462 38.460 -0.096 0.000 1.148 94 Y HN 0.853 nan 8.280 nan 0.000 0.463 95 Q N 3.666 123.371 119.800 -0.158 0.000 2.465 95 Q HA 0.440 4.780 4.340 0.000 0.000 0.237 95 Q C -1.548 174.133 176.000 -0.532 0.000 1.051 95 Q CA -0.563 55.009 55.803 -0.386 0.000 0.874 95 Q CB 0.675 29.126 28.738 -0.477 0.000 1.207 95 Q HN 0.564 nan 8.270 nan 0.000 0.508 96 V N 5.792 125.424 119.914 -0.471 0.000 2.415 96 V HA 0.188 4.308 4.120 0.000 0.000 0.267 96 V C -0.219 175.615 176.094 -0.435 0.000 1.042 96 V CA 0.127 62.165 62.300 -0.437 0.000 1.000 96 V CB -0.419 31.158 31.823 -0.411 0.000 1.015 96 V HN 0.625 nan 8.190 nan 0.000 0.478 97 F N 3.198 122.978 119.950 -0.283 0.000 2.399 97 F HA 0.803 5.330 4.527 0.000 0.000 0.334 97 F C 0.886 176.091 175.800 -0.991 0.000 1.097 97 F CA 0.228 57.966 58.000 -0.436 0.000 1.076 97 F CB 1.983 40.715 39.000 -0.448 0.000 1.162 97 F HN 0.650 nan 8.300 nan 0.000 0.495 98 G N 1.598 109.934 108.800 -0.773 0.000 2.495 98 G HA2 0.418 4.378 3.960 0.000 0.000 0.294 98 G HA3 0.418 4.378 3.960 0.000 0.000 0.294 98 G C -2.159 172.637 174.900 -0.172 0.000 1.397 98 G CA -0.777 43.584 45.100 -1.232 0.000 0.790 98 G HN 0.396 nan 8.290 nan 0.000 0.486 99 E N -0.225 120.017 120.200 0.070 0.000 2.156 99 E HA 0.576 4.926 4.350 0.000 0.000 0.279 99 E C -1.191 175.730 176.600 0.534 0.000 0.965 99 E CA -0.753 55.896 56.400 0.415 0.000 0.789 99 E CB 0.918 30.817 29.700 0.332 0.000 1.098 99 E HN 0.288 nan 8.360 nan 0.000 0.397 100 F N 4.485 124.647 119.950 0.354 0.000 2.413 100 F HA 0.626 5.153 4.527 0.000 0.000 0.359 100 F C -0.724 175.125 175.800 0.083 0.000 1.122 100 F CA -1.391 56.727 58.000 0.197 0.000 1.160 100 F CB -0.074 38.949 39.000 0.038 0.000 1.146 100 F HN 0.454 nan 8.300 nan 0.000 0.514 101 A N 3.756 126.753 122.820 0.294 0.000 2.413 101 A HA 0.989 5.309 4.320 0.000 0.000 0.307 101 A C -0.226 177.397 177.584 0.066 0.000 1.087 101 A CA -0.075 51.983 52.037 0.035 0.000 0.750 101 A CB 1.507 20.493 19.000 -0.023 0.000 1.296 101 A HN 1.546 nan 8.150 nan 0.000 0.423 102 G N -0.268 108.532 108.800 0.001 0.000 2.341 102 G HA2 0.457 4.417 3.960 0.000 0.000 0.293 102 G HA3 0.457 4.417 3.960 0.000 0.000 0.293 102 G C -3.485 171.369 174.900 -0.077 0.000 1.298 102 G CA -0.673 44.442 45.100 0.026 0.000 0.868 102 G HN 0.608 nan 8.290 nan 0.000 0.540 103 P HA 0.297 nan 4.420 nan 0.000 0.261 103 P C 1.194 178.435 177.300 -0.098 0.000 1.173 103 P CA 2.305 65.365 63.100 -0.066 0.000 0.760 103 P CB 0.696 32.381 31.700 -0.025 0.000 0.783 104 G N 2.972 111.711 108.800 -0.102 0.000 2.347 104 G HA2 -0.366 3.594 3.960 0.000 0.000 0.247 104 G HA3 -0.366 3.594 3.960 0.000 0.000 0.247 104 G C 1.129 175.937 174.900 -0.155 0.000 1.037 104 G CA 0.345 45.396 45.100 -0.082 0.000 0.622 104 G HN 0.508 nan 8.290 nan 0.000 0.521 105 I N 0.028 120.389 120.570 -0.348 0.000 2.286 105 I HA -0.025 4.145 4.170 0.000 0.000 0.248 105 I C 1.381 177.204 176.117 -0.490 0.000 1.115 105 I CA 1.462 62.339 61.300 -0.706 0.000 1.392 105 I CB -0.201 37.259 38.000 -0.901 0.000 1.065 105 I HN 0.273 nan 8.210 nan 0.000 0.418 106 Q N -0.274 119.320 119.800 -0.343 0.000 2.648 106 Q HA 0.508 4.848 4.340 0.000 0.000 0.300 106 Q C -1.094 174.788 176.000 -0.197 0.000 0.954 106 Q CA -0.659 54.950 55.803 -0.323 0.000 0.757 106 Q CB 2.729 31.122 28.738 -0.574 0.000 1.482 106 Q HN 0.072 nan 8.270 nan 0.000 0.437 107 K N 0.796 121.121 120.400 -0.126 0.000 2.306 107 K HA 0.475 4.795 4.320 0.000 0.000 0.236 107 K C -0.189 176.363 176.600 -0.080 0.000 1.013 107 K CA -0.701 55.529 56.287 -0.095 0.000 0.857 107 K CB 1.058 33.526 32.500 -0.053 0.000 1.214 107 K HN 0.568 nan 8.250 nan 0.000 0.449 108 N N -1.095 117.531 118.700 -0.123 0.000 2.782 108 N HA -0.153 4.587 4.740 0.000 0.000 0.251 108 N C -0.921 174.418 175.510 -0.285 0.000 1.101 108 N CA 1.228 54.196 53.050 -0.137 0.000 0.764 108 N CB -1.618 36.844 38.487 -0.042 0.000 1.122 108 N HN 0.372 nan 8.380 nan 0.000 0.561 109 V N -3.314 116.314 119.914 -0.476 0.000 3.049 109 V HA 0.785 4.905 4.120 0.000 0.000 0.309 109 V C -0.726 174.681 176.094 -1.145 0.000 1.148 109 V CA -0.962 60.714 62.300 -1.039 0.000 0.990 109 V CB 2.910 34.337 31.823 -0.660 0.000 1.039 109 V HN 0.032 nan 8.190 nan 0.000 0.430 110 D N 1.109 120.410 120.400 -1.831 0.000 2.328 110 D HA 0.438 5.078 4.640 0.000 0.000 0.243 110 D C -1.328 174.676 176.300 -0.492 0.000 1.324 110 D CA -0.117 53.356 54.000 -0.878 0.000 0.966 110 D CB 0.732 41.246 40.800 -0.477 0.000 1.324 110 D HN 0.564 nan 8.370 nan 0.000 0.549 111 Y N 1.116 121.413 120.300 -0.005 0.000 2.376 111 Y HA 0.568 5.118 4.550 0.000 0.000 0.325 111 Y C 1.739 177.705 175.900 0.110 0.000 1.199 111 Y CA -0.638 57.542 58.100 0.133 0.000 1.206 111 Y CB 1.456 39.987 38.460 0.118 0.000 1.229 111 Y HN 0.332 nan 8.280 nan 0.000 0.480 112 G N 0.899 109.873 108.800 0.289 0.000 2.611 112 G HA2 -0.099 3.861 3.960 0.000 0.000 0.147 112 G HA3 -0.099 3.861 3.960 0.000 0.000 0.147 112 G C -0.063 174.946 174.900 0.182 0.000 1.798 112 G CA -0.034 45.184 45.100 0.197 0.000 0.973 112 G HN 0.621 nan 8.290 nan 0.000 0.416 113 D N 0.397 120.901 120.400 0.173 0.000 2.393 113 D HA 0.169 4.809 4.640 0.000 0.000 0.246 113 D C 0.321 176.741 176.300 0.201 0.000 1.275 113 D CA -0.077 54.014 54.000 0.151 0.000 0.979 113 D CB 0.357 41.230 40.800 0.122 0.000 1.101 113 D HN 0.037 nan 8.370 nan 0.000 0.505 114 K N 1.729 122.244 120.400 0.192 0.000 2.436 114 K HA 0.086 4.407 4.320 0.000 0.000 0.282 114 K C -0.148 176.639 176.600 0.311 0.000 1.044 114 K CA 0.443 56.901 56.287 0.286 0.000 1.028 114 K CB 0.450 33.161 32.500 0.353 0.000 0.919 114 K HN 0.372 nan 8.250 nan 0.000 0.474 115 D N 1.222 121.836 120.400 0.356 0.000 2.610 115 D HA 0.384 5.024 4.640 0.000 0.000 0.271 115 D C -1.418 174.991 176.300 0.180 0.000 1.174 115 D CA -0.576 53.550 54.000 0.210 0.000 0.949 115 D CB 1.598 42.422 40.800 0.040 0.000 1.430 115 D HN 0.166 nan 8.370 nan 0.000 0.467 116 F N 1.957 121.739 119.950 -0.281 0.000 2.477 116 F HA 0.436 4.963 4.527 0.000 0.000 0.335 116 F C -1.459 174.070 175.800 -0.452 0.000 1.130 116 F CA -0.687 57.159 58.000 -0.257 0.000 0.948 116 F CB 0.615 39.455 39.000 -0.266 0.000 1.154 116 F HN 0.142 nan 8.300 nan 0.000 0.439 117 Y N 5.691 125.758 120.300 -0.388 0.000 2.402 117 Y HA 0.469 5.019 4.550 0.000 0.000 0.332 117 Y C -0.081 175.416 175.900 -0.671 0.000 0.960 117 Y CA -1.196 56.667 58.100 -0.395 0.000 1.228 117 Y CB 1.044 39.392 38.460 -0.187 0.000 1.120 117 Y HN 0.271 nan 8.280 nan 0.000 0.491 118 V N 5.134 124.672 119.914 -0.626 0.000 2.585 118 V HA -0.102 4.019 4.120 0.000 0.000 0.296 118 V C 0.400 176.307 176.094 -0.313 0.000 1.035 118 V CA 0.598 62.508 62.300 -0.650 0.000 1.084 118 V CB -0.084 31.484 31.823 -0.426 0.000 0.953 118 V HN 0.816 nan 8.190 nan 0.000 0.483 119 F N 0.045 119.905 119.950 -0.151 0.000 2.871 119 F HA 0.609 5.136 4.527 0.000 0.000 0.344 119 F C 0.058 175.845 175.800 -0.022 0.000 1.078 119 F CA -0.861 57.089 58.000 -0.084 0.000 1.149 119 F CB 0.375 39.323 39.000 -0.087 0.000 1.087 119 F HN 0.387 nan 8.300 nan 0.000 0.557 120 D N 0.830 121.316 120.400 0.144 0.000 2.663 120 D HA 0.550 5.190 4.640 0.000 0.000 0.233 120 D C -1.284 175.146 176.300 0.217 0.000 1.240 120 D CA -0.114 54.079 54.000 0.323 0.000 0.774 120 D CB 3.145 44.356 40.800 0.685 0.000 1.443 120 D HN 0.018 nan 8.370 nan 0.000 0.441 121 I N 1.696 122.382 120.570 0.193 0.000 2.569 121 I HA 0.430 4.601 4.170 0.000 0.000 0.290 121 I C -0.483 175.624 176.117 -0.017 0.000 1.088 121 I CA -0.705 60.595 61.300 -0.000 0.000 1.047 121 I CB 2.539 40.364 38.000 -0.292 0.000 1.237 121 I HN 0.155 nan 8.210 nan 0.000 0.421 122 I N 5.976 126.492 120.570 -0.090 0.000 2.378 122 I HA 0.407 4.577 4.170 0.000 0.000 0.291 122 I C -0.529 175.515 176.117 -0.122 0.000 0.992 122 I CA -0.889 60.284 61.300 -0.212 0.000 1.154 122 I CB 2.003 39.840 38.000 -0.273 0.000 1.315 122 I HN 0.178 nan 8.210 nan 0.000 0.448 123 V N 5.054 124.907 119.914 -0.103 0.000 2.435 123 V HA 0.423 4.543 4.120 0.000 0.000 0.290 123 V C 0.053 176.044 176.094 -0.171 0.000 1.030 123 V CA -0.360 61.846 62.300 -0.157 0.000 0.881 123 V CB 1.717 33.481 31.823 -0.097 0.000 0.983 123 V HN 0.712 nan 8.190 nan 0.000 0.445 124 T N 3.145 117.569 114.554 -0.216 0.000 2.815 124 T HA 0.482 4.832 4.350 0.000 0.000 0.289 124 T C 0.135 174.735 174.700 -0.167 0.000 1.000 124 T CA -0.501 61.503 62.100 -0.161 0.000 0.958 124 T CB 1.256 70.039 68.868 -0.142 0.000 0.944 124 T HN 0.912 nan 8.240 nan 0.000 0.442 125 T N 0.495 114.976 114.554 -0.123 0.000 2.927 125 T HA 0.397 4.747 4.350 0.000 0.000 0.281 125 T C 1.253 175.907 174.700 -0.076 0.000 0.998 125 T CA -0.883 61.155 62.100 -0.103 0.000 1.019 125 T CB 1.242 70.067 68.868 -0.072 0.000 1.061 125 T HN 0.515 nan 8.240 nan 0.000 0.518 126 E N 0.499 120.662 120.200 -0.062 0.000 2.233 126 E HA -0.163 4.187 4.350 0.000 0.000 0.199 126 E C 2.071 178.648 176.600 -0.039 0.000 1.004 126 E CA 1.518 57.890 56.400 -0.046 0.000 0.819 126 E CB -0.210 29.469 29.700 -0.034 0.000 0.738 126 E HN 0.665 nan 8.360 nan 0.000 0.478 127 S N -1.176 114.501 115.700 -0.038 0.000 2.461 127 S HA 0.043 4.513 4.470 0.000 0.000 0.228 127 S C 1.595 176.173 174.600 -0.037 0.000 1.005 127 S CA 0.648 58.829 58.200 -0.032 0.000 0.942 127 S CB 0.554 63.738 63.200 -0.028 0.000 0.776 127 S HN 0.534 nan 8.310 nan 0.000 0.514 128 G N 1.255 110.026 108.800 -0.047 0.000 2.184 128 G HA2 -0.185 3.775 3.960 0.000 0.000 0.206 128 G HA3 -0.185 3.775 3.960 0.000 0.000 0.206 128 G C -0.433 174.432 174.900 -0.059 0.000 0.995 128 G CA -0.230 44.839 45.100 -0.052 0.000 0.651 128 G HN 0.454 nan 8.290 nan 0.000 0.511 129 D N 0.085 120.451 120.400 -0.057 0.000 2.443 129 D HA 0.449 5.089 4.640 0.000 0.000 0.239 129 D C 0.254 176.508 176.300 -0.076 0.000 1.136 129 D CA 0.703 54.667 54.000 -0.059 0.000 0.879 129 D CB 1.404 42.177 40.800 -0.044 0.000 1.195 129 D HN 0.204 nan 8.370 nan 0.000 0.443 130 V N 2.883 122.747 119.914 -0.083 0.000 2.482 130 V HA 0.515 4.635 4.120 0.000 0.000 0.295 130 V C -0.235 175.807 176.094 -0.085 0.000 1.026 130 V CA -0.511 61.728 62.300 -0.101 0.000 0.856 130 V CB 1.860 33.611 31.823 -0.120 0.000 1.001 130 V HN 0.655 nan 8.190 nan 0.000 0.424 131 T N 3.121 117.638 114.554 -0.062 0.000 2.894 131 T HA 0.559 4.909 4.350 0.000 0.000 0.309 131 T C -1.252 173.481 174.700 0.056 0.000 1.208 131 T CA -0.658 61.462 62.100 0.033 0.000 1.016 131 T CB 1.539 70.454 68.868 0.077 0.000 1.192 131 T HN 0.290 nan 8.240 nan 0.000 0.491 132 Y N 1.260 121.669 120.300 0.182 0.000 2.316 132 Y HA 0.424 4.974 4.550 0.000 0.000 0.331 132 Y C 0.694 176.680 175.900 0.143 0.000 1.083 132 Y CA -0.523 57.696 58.100 0.197 0.000 1.206 132 Y CB 0.659 39.285 38.460 0.277 0.000 1.195 132 Y HN 0.368 nan 8.280 nan 0.000 0.497 133 V N 3.658 123.704 119.914 0.221 0.000 2.843 133 V HA -0.016 4.104 4.120 0.000 0.000 0.305 133 V C 0.052 176.218 176.094 0.119 0.000 1.065 133 V CA -0.736 61.653 62.300 0.148 0.000 1.116 133 V CB 0.504 32.375 31.823 0.081 0.000 0.968 133 V HN 0.807 nan 8.190 nan 0.000 0.487 134 D N 1.414 121.855 120.400 0.068 0.000 2.358 134 D HA 0.050 4.690 4.640 0.000 0.000 0.244 134 D C 0.728 176.959 176.300 -0.115 0.000 1.163 134 D CA -0.395 53.562 54.000 -0.073 0.000 0.945 134 D CB 0.561 41.233 40.800 -0.214 0.000 1.152 134 D HN 0.557 nan 8.370 nan 0.000 0.451 135 D N -0.644 119.601 120.400 -0.259 0.000 2.182 135 D HA -0.224 4.416 4.640 0.000 0.000 0.201 135 D C 1.191 177.327 176.300 -0.273 0.000 0.986 135 D CA 1.304 55.136 54.000 -0.281 0.000 0.847 135 D CB -0.111 40.446 40.800 -0.406 0.000 0.942 135 D HN 0.544 nan 8.370 nan 0.000 0.467 136 Y N -0.719 119.501 120.300 -0.133 0.000 2.263 136 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 136 Y C 2.275 178.176 175.900 0.002 0.000 1.130 136 Y CA 0.737 58.806 58.100 -0.051 0.000 1.179 136 Y CB -0.400 38.028 38.460 -0.053 0.000 0.998 136 Y HN -0.002 nan 8.280 nan 0.000 0.532 137 M N -0.194 119.494 119.600 0.148 0.000 2.086 137 M HA -0.252 4.228 4.480 0.000 0.000 0.261 137 M C 2.421 178.803 176.300 0.136 0.000 1.067 137 M CA 1.667 57.053 55.300 0.143 0.000 1.116 137 M CB -0.353 32.326 32.600 0.132 0.000 1.348 137 M HN 0.374 nan 8.290 nan 0.000 0.407 138 M N -0.440 119.204 119.600 0.073 0.000 2.073 138 M HA -0.324 4.156 4.480 0.000 0.000 0.258 138 M C 2.043 178.426 176.300 0.137 0.000 1.070 138 M CA 2.292 57.630 55.300 0.064 0.000 1.103 138 M CB -0.397 32.208 32.600 0.008 0.000 1.321 138 M HN 0.397 nan 8.290 nan 0.000 0.405 139 E N -0.643 119.618 120.200 0.102 0.000 2.058 139 E HA -0.200 4.150 4.350 0.000 0.000 0.194 139 E C 1.809 178.492 176.600 0.139 0.000 0.997 139 E CA 1.892 58.364 56.400 0.121 0.000 0.801 139 E CB -0.034 29.721 29.700 0.093 0.000 0.746 139 E HN 0.563 nan 8.360 nan 0.000 0.450 140 S N 0.182 115.961 115.700 0.131 0.000 2.359 140 S HA -0.212 4.258 4.470 0.000 0.000 0.223 140 S C 1.544 176.182 174.600 0.063 0.000 1.039 140 S CA 1.468 59.719 58.200 0.085 0.000 1.042 140 S CB -0.580 62.675 63.200 0.092 0.000 0.915 140 S HN 0.388 nan 8.310 nan 0.000 0.439 141 F N 1.730 121.674 119.950 -0.010 0.000 2.043 141 F HA -0.269 4.258 4.527 0.000 0.000 0.297 141 F C 2.568 178.426 175.800 0.098 0.000 1.121 141 F CA 1.649 59.657 58.000 0.015 0.000 1.199 141 F CB -0.653 38.394 39.000 0.079 0.000 0.968 141 F HN 0.225 nan 8.300 nan 0.000 0.478 142 C N 0.669 120.236 119.300 0.446 0.000 2.429 142 C HA -0.190 4.270 4.460 0.000 0.000 0.277 142 C C 2.534 177.636 174.990 0.186 0.000 1.262 142 C CA 1.214 60.476 59.018 0.407 0.000 1.733 142 C CB -1.587 26.360 27.740 0.347 0.000 2.010 142 C HN 0.555 nan 8.230 nan 0.000 0.483 143 N N 0.877 119.633 118.700 0.094 0.000 2.058 143 N HA -0.108 4.633 4.740 0.000 0.000 0.191 143 N C 1.793 177.242 175.510 -0.101 0.000 1.037 143 N CA 1.952 55.013 53.050 0.018 0.000 0.848 143 N CB -0.900 37.596 38.487 0.016 0.000 1.021 143 N HN 0.482 nan 8.380 nan 0.000 0.422 144 T N 0.185 114.578 114.554 -0.269 0.000 2.708 144 T HA -0.022 4.329 4.350 0.000 0.000 0.266 144 T C 1.501 175.863 174.700 -0.562 0.000 1.037 144 T CA 1.036 62.820 62.100 -0.527 0.000 1.146 144 T CB -0.338 67.963 68.868 -0.944 0.000 0.865 144 T HN 0.242 nan 8.240 nan 0.000 0.435 145 F N 0.867 120.698 119.950 -0.198 0.000 2.765 145 F HA 0.324 4.851 4.527 0.000 0.000 0.302 145 F C 0.738 176.390 175.800 -0.247 0.000 1.111 145 F CA -0.391 57.468 58.000 -0.235 0.000 1.359 145 F CB -0.159 38.627 39.000 -0.357 0.000 1.097 145 F HN -0.073 nan 8.300 nan 0.000 0.577 146 K N 0.354 120.751 120.400 -0.005 0.000 3.239 146 K HA -0.200 4.120 4.320 0.000 0.000 0.270 146 K C -0.920 175.679 176.600 -0.001 0.000 1.083 146 K CA 0.113 56.393 56.287 -0.010 0.000 0.782 146 K CB -2.170 30.292 32.500 -0.063 0.000 1.290 146 K HN 0.200 nan 8.250 nan 0.000 0.474 147 F N 1.076 121.146 119.950 0.201 0.000 2.470 147 F HA 0.361 4.889 4.527 0.000 0.000 0.329 147 F C 1.242 177.125 175.800 0.138 0.000 1.072 147 F CA -0.778 57.314 58.000 0.154 0.000 0.989 147 F CB 1.073 40.130 39.000 0.096 0.000 1.193 147 F HN -0.169 nan 8.300 nan 0.000 0.481 148 K N 2.141 122.702 120.400 0.269 0.000 2.138 148 K HA 0.550 4.870 4.320 0.000 0.000 0.251 148 K C -0.633 176.078 176.600 0.184 0.000 1.015 148 K CA -0.354 56.110 56.287 0.294 0.000 0.917 148 K CB 0.864 33.492 32.500 0.212 0.000 1.021 148 K HN 0.582 nan 8.250 nan 0.000 0.485 149 M N 0.622 120.368 119.600 0.245 0.000 2.644 149 M HA 0.341 4.821 4.480 0.000 0.000 0.304 149 M C -0.729 175.517 176.300 -0.091 0.000 1.215 149 M CA -1.035 54.291 55.300 0.044 0.000 0.871 149 M CB 2.135 34.780 32.600 0.075 0.000 1.740 149 M HN 0.596 nan 8.290 nan 0.000 0.464 150 A N 2.230 125.024 122.820 -0.044 0.000 2.438 150 A HA 0.469 4.789 4.320 0.000 0.000 0.280 150 A C -2.387 175.092 177.584 -0.175 0.000 1.160 150 A CA -1.205 50.779 52.037 -0.089 0.000 0.821 150 A CB -1.116 17.925 19.000 0.067 0.000 1.101 150 A HN 0.398 nan 8.150 nan 0.000 0.515 151 P HA -0.094 nan 4.420 nan 0.000 0.257 151 P C -0.186 177.150 177.300 0.059 0.000 1.144 151 P CA 0.348 63.306 63.100 -0.237 0.000 0.761 151 P CB 0.134 31.589 31.700 -0.408 0.000 0.734 152 L N 5.238 126.590 121.223 0.215 0.000 2.462 152 L HA 0.039 4.379 4.340 0.000 0.000 0.272 152 L C 0.563 177.545 176.870 0.186 0.000 1.166 152 L CA 0.679 55.613 54.840 0.156 0.000 0.880 152 L CB -0.188 41.937 42.059 0.111 0.000 1.142 152 L HN 0.381 nan 8.230 nan 0.000 0.473 153 L N 5.029 126.298 121.223 0.076 0.000 2.693 153 L HA 0.504 4.844 4.340 0.000 0.000 0.235 153 L C 0.734 177.587 176.870 -0.028 0.000 1.127 153 L CA 0.268 55.123 54.840 0.027 0.000 0.914 153 L CB -0.239 41.778 42.059 -0.069 0.000 1.193 153 L HN 0.894 nan 8.230 nan 0.000 0.502 154 G N 0.655 109.446 108.800 -0.015 0.000 2.307 154 G HA2 0.106 4.066 3.960 0.000 0.000 0.348 154 G HA3 0.106 4.066 3.960 0.000 0.000 0.348 154 G C -1.349 173.553 174.900 0.003 0.000 1.603 154 G CA -0.979 44.110 45.100 -0.019 0.000 0.961 154 G HN 0.003 nan 8.290 nan 0.000 0.686 155 R N 0.486 121.000 120.500 0.024 0.000 2.451 155 R HA 0.734 5.074 4.340 0.000 0.000 0.307 155 R C 0.417 176.777 176.300 0.100 0.000 0.965 155 R CA 0.150 56.287 56.100 0.061 0.000 0.865 155 R CB 1.837 32.166 30.300 0.049 0.000 1.174 155 R HN 1.368 nan 8.270 nan 0.000 0.455 156 G N 1.713 110.596 108.800 0.138 0.000 2.500 156 G HA2 0.172 4.132 3.960 0.000 0.000 0.299 156 G HA3 0.172 4.132 3.960 0.000 0.000 0.299 156 G C -1.391 173.610 174.900 0.169 0.000 1.242 156 G CA -0.903 44.275 45.100 0.130 0.000 0.859 156 G HN 0.291 nan 8.290 nan 0.000 0.481 157 K N -0.029 120.434 120.400 0.105 0.000 2.237 157 K HA 0.307 4.627 4.320 0.000 0.000 0.270 157 K C 0.776 177.363 176.600 -0.023 0.000 1.015 157 K CA -0.487 55.850 56.287 0.083 0.000 0.949 157 K CB 1.554 34.091 32.500 0.062 0.000 0.976 157 K HN 0.352 nan 8.250 nan 0.000 0.472 158 F N 2.808 122.528 119.950 -0.384 0.000 2.063 158 F HA -0.288 4.239 4.527 0.000 0.000 0.298 158 F C 1.557 177.163 175.800 -0.323 0.000 1.109 158 F CA 2.013 59.611 58.000 -0.670 0.000 1.212 158 F CB 0.032 38.361 39.000 -1.119 0.000 0.973 158 F HN 0.627 nan 8.300 nan 0.000 0.480 159 E N 0.258 120.430 120.200 -0.047 0.000 2.273 159 E HA -0.196 4.154 4.350 0.000 0.000 0.198 159 E C 2.022 178.543 176.600 -0.132 0.000 1.002 159 E CA 1.438 57.806 56.400 -0.053 0.000 0.828 159 E CB -0.331 29.417 29.700 0.079 0.000 0.747 159 E HN 0.534 nan 8.360 nan 0.000 0.491 160 E N 0.187 120.312 120.200 -0.124 0.000 2.024 160 E HA -0.007 4.343 4.350 0.000 0.000 0.190 160 E C 2.268 178.776 176.600 -0.154 0.000 0.974 160 E CA 0.560 56.898 56.400 -0.103 0.000 0.810 160 E CB -0.324 29.343 29.700 -0.056 0.000 0.775 160 E HN 0.283 nan 8.360 nan 0.000 0.453 161 L N 1.285 122.399 121.223 -0.182 0.000 2.079 161 L HA -0.127 4.213 4.340 0.000 0.000 0.210 161 L C 2.489 179.222 176.870 -0.229 0.000 1.081 161 L CA 0.524 55.244 54.840 -0.199 0.000 0.752 161 L CB -0.380 41.605 42.059 -0.124 0.000 0.896 161 L HN 0.145 nan 8.230 nan 0.000 0.433 162 I N 0.566 120.913 120.570 -0.372 0.000 2.953 162 I HA -0.231 3.939 4.170 0.000 0.000 0.271 162 I C 2.010 178.064 176.117 -0.105 0.000 1.286 162 I CA 1.483 62.590 61.300 -0.321 0.000 1.449 162 I CB -0.426 37.126 38.000 -0.747 0.000 1.086 162 I HN 0.332 nan 8.210 nan 0.000 0.483 163 K N -0.188 120.143 120.400 -0.116 0.000 2.166 163 K HA 0.111 4.431 4.320 0.000 0.000 0.201 163 K C 0.731 177.302 176.600 -0.047 0.000 1.052 163 K CA -0.126 56.125 56.287 -0.059 0.000 0.969 163 K CB 0.058 32.516 32.500 -0.069 0.000 0.761 163 K HN 0.188 nan 8.250 nan 0.000 0.459 164 L N 4.336 125.473 121.223 -0.143 0.000 2.693 164 L HA -0.071 4.269 4.340 0.000 0.000 0.292 164 L C -2.003 174.839 176.870 -0.047 0.000 1.243 164 L CA -0.943 53.760 54.840 -0.228 0.000 0.903 164 L CB -0.453 41.225 42.059 -0.634 0.000 1.160 164 L HN 0.048 nan 8.230 nan 0.000 0.496 165 P HA -0.020 nan 4.420 nan 0.000 0.267 165 P C -0.135 177.254 177.300 0.149 0.000 1.209 165 P CA -0.066 63.066 63.100 0.053 0.000 0.763 165 P CB 0.263 31.969 31.700 0.010 0.000 0.816 166 N N 2.521 121.311 118.700 0.151 0.000 2.521 166 N HA -0.115 4.625 4.740 0.000 0.000 0.188 166 N C 0.083 175.618 175.510 0.042 0.000 1.146 166 N CA -0.071 53.038 53.050 0.098 0.000 0.893 166 N CB -0.227 38.162 38.487 -0.162 0.000 0.975 166 N HN 0.268 nan 8.380 nan 0.000 0.451 167 D N 1.110 121.532 120.400 0.037 0.000 2.559 167 D HA 0.039 4.679 4.640 0.000 0.000 0.234 167 D C 0.571 176.878 176.300 0.012 0.000 1.226 167 D CA -0.618 53.393 54.000 0.019 0.000 0.830 167 D CB -0.214 40.593 40.800 0.013 0.000 1.028 167 D HN 0.159 nan 8.370 nan 0.000 0.492 168 L N -1.083 120.152 121.223 0.020 0.000 2.482 168 L HA 0.385 4.725 4.340 0.000 0.000 0.273 168 L C 0.070 176.914 176.870 -0.042 0.000 1.228 168 L CA -0.265 54.569 54.840 -0.010 0.000 0.827 168 L CB -0.480 41.574 42.059 -0.009 0.000 1.099 168 L HN -0.238 nan 8.230 nan 0.000 0.494 169 D N 0.663 121.017 120.400 -0.076 0.000 2.345 169 D HA 0.115 4.755 4.640 0.000 0.000 0.247 169 D C 0.243 176.415 176.300 -0.213 0.000 1.108 169 D CA 0.075 53.984 54.000 -0.152 0.000 0.894 169 D CB 1.136 41.848 40.800 -0.147 0.000 1.203 169 D HN 0.751 nan 8.370 nan 0.000 0.430 170 S N 0.384 115.848 115.700 -0.394 0.000 2.559 170 S HA 0.078 4.548 4.470 0.000 0.000 0.282 170 S C 0.997 175.391 174.600 -0.342 0.000 1.336 170 S CA -0.407 57.545 58.200 -0.412 0.000 1.037 170 S CB 0.388 63.054 63.200 -0.890 0.000 0.853 170 S HN 0.331 nan 8.310 nan 0.000 0.523 171 V N 2.541 122.292 119.914 -0.272 0.000 3.330 171 V HA 0.296 4.416 4.120 0.000 0.000 0.309 171 V C 1.271 177.122 176.094 -0.406 0.000 1.481 171 V CA 0.043 62.143 62.300 -0.332 0.000 1.068 171 V CB -0.048 31.578 31.823 -0.328 0.000 0.935 171 V HN 0.579 nan 8.190 nan 0.000 0.453 172 V N 2.206 121.981 119.914 -0.230 0.000 2.392 172 V HA -0.241 3.879 4.120 0.000 0.000 0.249 172 V C 3.092 179.194 176.094 0.013 0.000 1.059 172 V CA 2.871 65.113 62.300 -0.096 0.000 1.051 172 V CB -0.519 31.349 31.823 0.074 0.000 0.658 172 V HN 0.832 nan 8.190 nan 0.000 0.455 173 Q N 0.012 119.807 119.800 -0.009 0.000 2.167 173 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 173 Q C 1.559 177.552 176.000 -0.012 0.000 0.970 173 Q CA 2.147 57.975 55.803 0.041 0.000 0.855 173 Q CB -0.665 28.083 28.738 0.017 0.000 0.911 173 Q HN 0.570 nan 8.270 nan 0.000 0.438 174 D N 0.451 120.751 120.400 -0.167 0.000 2.097 174 D HA -0.135 4.505 4.640 0.000 0.000 0.197 174 D C 1.716 177.855 176.300 -0.269 0.000 0.984 174 D CA 1.350 55.236 54.000 -0.191 0.000 0.826 174 D CB -0.517 40.104 40.800 -0.299 0.000 0.973 174 D HN 0.342 nan 8.370 nan 0.000 0.460 175 Y N 1.764 121.605 120.300 -0.766 0.000 2.097 175 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 175 Y C 1.820 177.749 175.900 0.048 0.000 1.152 175 Y CA 1.587 59.411 58.100 -0.460 0.000 1.136 175 Y CB -0.420 37.779 38.460 -0.436 0.000 0.975 175 Y HN -0.088 nan 8.280 nan 0.000 0.498 176 N N -0.293 118.433 118.700 0.043 0.000 2.289 176 N HA -0.199 4.541 4.740 0.000 0.000 0.184 176 N C 1.770 177.355 175.510 0.124 0.000 1.016 176 N CA 1.325 54.414 53.050 0.064 0.000 0.872 176 N CB -0.737 37.889 38.487 0.232 0.000 0.973 176 N HN 0.421 nan 8.380 nan 0.000 0.433 177 F N 1.906 121.859 119.950 0.005 0.000 2.146 177 F HA -0.096 4.431 4.527 0.000 0.000 0.298 177 F C 2.268 178.111 175.800 0.072 0.000 1.096 177 F CA 1.142 59.156 58.000 0.025 0.000 1.275 177 F CB -0.581 38.391 39.000 -0.048 0.000 1.008 177 F HN -0.048 nan 8.300 nan 0.000 0.480 178 T N -0.197 114.454 114.554 0.162 0.000 2.821 178 T HA -0.136 4.214 4.350 0.000 0.000 0.267 178 T C 2.229 176.945 174.700 0.025 0.000 1.046 178 T CA 1.448 63.622 62.100 0.123 0.000 1.139 178 T CB -0.640 68.418 68.868 0.316 0.000 0.871 178 T HN 0.090 nan 8.240 nan 0.000 0.454 179 V N 2.291 122.162 119.914 -0.072 0.000 2.287 179 V HA -0.159 3.961 4.120 0.000 0.000 0.248 179 V C 1.947 178.012 176.094 -0.048 0.000 1.053 179 V CA 1.649 63.886 62.300 -0.105 0.000 1.027 179 V CB -0.508 31.199 31.823 -0.194 0.000 0.646 179 V HN 0.440 nan 8.190 nan 0.000 0.447 180 D N -1.776 118.618 120.400 -0.011 0.000 2.371 180 D HA -0.006 4.634 4.640 0.000 0.000 0.234 180 D C 1.197 177.330 176.300 -0.278 0.000 1.049 180 D CA 0.737 54.693 54.000 -0.074 0.000 0.907 180 D CB 0.145 40.932 40.800 -0.022 0.000 0.891 180 D HN 0.623 nan 8.370 nan 0.000 0.531 181 H N -0.695 118.243 119.070 -0.220 0.000 3.768 181 H HA 0.364 4.920 4.556 0.000 0.000 0.124 181 H C 1.747 177.004 175.328 -0.119 0.000 1.168 181 H CA 0.510 56.432 56.048 -0.209 0.000 0.988 181 H CB -0.578 28.984 29.762 -0.333 0.000 1.149 181 H HN -0.046 nan 8.280 nan 0.000 0.251 182 A N 0.788 123.644 122.820 0.059 0.000 1.940 182 A HA 0.349 4.669 4.320 0.000 0.000 0.219 182 A C 1.170 178.757 177.584 0.005 0.000 1.176 182 A CA 1.857 53.910 52.037 0.027 0.000 0.631 182 A CB -0.850 18.173 19.000 0.039 0.000 0.814 182 A HN 0.833 nan 8.150 nan 0.000 0.446 183 G N -3.311 105.490 108.800 0.000 0.000 2.375 183 G HA2 0.210 4.170 3.960 0.000 0.000 0.663 183 G HA3 0.210 4.170 3.960 0.000 0.000 0.663 183 G C 0.034 174.937 174.900 0.004 0.000 1.391 183 G CA -0.135 44.959 45.100 -0.010 0.000 0.949 183 G HN 0.927 nan 8.290 nan 0.000 0.646 184 L N 1.255 122.480 121.223 0.004 0.000 2.013 184 L HA -0.034 4.306 4.340 0.000 0.000 0.212 184 L C 2.938 179.858 176.870 0.084 0.000 1.073 184 L CA 3.068 57.929 54.840 0.035 0.000 0.753 184 L CB -0.664 41.427 42.059 0.053 0.000 0.890 184 L HN 0.755 nan 8.230 nan 0.000 0.432 185 V N -0.077 119.874 119.914 0.062 0.000 2.287 185 V HA -0.316 3.804 4.120 0.000 0.000 0.248 185 V C 2.321 178.463 176.094 0.081 0.000 1.053 185 V CA 2.144 64.486 62.300 0.070 0.000 1.027 185 V CB -0.813 31.031 31.823 0.036 0.000 0.646 185 V HN 0.499 nan 8.190 nan 0.000 0.447 186 D N 0.193 120.629 120.400 0.060 0.000 2.144 186 D HA -0.119 4.521 4.640 0.000 0.000 0.199 186 D C 2.231 178.587 176.300 0.095 0.000 0.984 186 D CA 1.601 55.632 54.000 0.051 0.000 0.834 186 D CB -0.167 40.652 40.800 0.032 0.000 0.955 186 D HN 0.453 nan 8.370 nan 0.000 0.465 187 A N 1.327 124.234 122.820 0.146 0.000 1.933 187 A HA -0.179 4.141 4.320 0.000 0.000 0.218 187 A C 1.901 179.782 177.584 0.495 0.000 1.175 187 A CA 1.245 53.460 52.037 0.296 0.000 0.628 187 A CB -0.347 18.674 19.000 0.034 0.000 0.814 187 A HN 0.110 nan 8.150 nan 0.000 0.444 188 N N -0.196 118.723 118.700 0.364 0.000 2.494 188 N HA -0.071 4.669 4.740 0.000 0.000 0.182 188 N C 1.427 177.065 175.510 0.214 0.000 1.076 188 N CA 1.421 54.687 53.050 0.360 0.000 0.908 188 N CB -0.033 38.615 38.487 0.269 0.000 0.967 188 N HN 0.871 nan 8.380 nan 0.000 0.449 189 K N -0.956 119.523 120.400 0.133 0.000 2.367 189 K HA 0.154 4.474 4.320 0.000 0.000 0.195 189 K C 0.644 177.215 176.600 -0.048 0.000 1.060 189 K CA -0.275 56.042 56.287 0.049 0.000 1.022 189 K CB -0.042 32.480 32.500 0.036 0.000 0.894 189 K HN -0.031 nan 8.250 nan 0.000 0.540 190 C N 2.163 121.387 119.300 -0.127 0.000 2.657 190 C HA 0.249 4.709 4.460 0.000 0.000 0.420 190 C C 0.410 175.059 174.990 -0.568 0.000 1.323 190 C CA -0.462 58.282 59.018 -0.458 0.000 1.894 190 C CB -0.089 27.138 27.740 -0.855 0.000 2.681 190 C HN 0.304 nan 8.230 nan 0.000 0.613 191 V N 7.523 127.138 119.914 -0.498 0.000 2.294 191 V HA 0.264 4.384 4.120 0.000 0.000 0.272 191 V C -0.227 175.675 176.094 -0.321 0.000 1.027 191 V CA -0.281 61.842 62.300 -0.295 0.000 0.823 191 V CB -0.025 31.713 31.823 -0.142 0.000 1.030 191 V HN 0.977 nan 8.190 nan 0.000 0.457 192 W N 2.943 124.249 121.300 0.010 0.000 2.170 192 W HA 0.332 4.992 4.660 0.000 0.000 0.336 192 W C 0.827 177.328 176.519 -0.031 0.000 1.283 192 W CA -0.474 56.872 57.345 0.002 0.000 1.224 192 W CB 0.201 29.669 29.460 0.013 0.000 1.132 192 W HN 0.389 nan 8.180 nan 0.000 0.571 193 N N 1.401 120.233 118.700 0.220 0.000 2.492 193 N HA 0.299 5.039 4.740 0.000 0.000 0.260 193 N C -0.561 174.983 175.510 0.057 0.000 1.215 193 N CA 0.071 53.175 53.050 0.090 0.000 0.923 193 N CB 1.176 39.704 38.487 0.069 0.000 1.092 193 N HN 0.495 nan 8.380 nan 0.000 0.448 194 A N 2.502 125.317 122.820 -0.007 0.000 2.508 194 A HA 0.415 4.735 4.320 0.000 0.000 0.336 194 A C -0.261 177.297 177.584 -0.043 0.000 1.360 194 A CA -0.549 51.460 52.037 -0.047 0.000 0.841 194 A CB 0.284 19.206 19.000 -0.130 0.000 1.136 194 A HN 0.661 nan 8.150 nan 0.000 0.489 195 E N 0.717 120.900 120.200 -0.028 0.000 2.383 195 E HA 0.562 4.912 4.350 0.000 0.000 0.275 195 E C -0.707 175.877 176.600 -0.026 0.000 0.918 195 E CA -0.928 55.457 56.400 -0.025 0.000 0.764 195 E CB 2.255 31.944 29.700 -0.019 0.000 1.252 195 E HN 0.550 nan 8.360 nan 0.000 0.449 196 A N 2.117 124.926 122.820 -0.019 0.000 3.157 196 A HA 0.169 4.489 4.320 0.000 0.000 0.276 196 A C 0.433 178.005 177.584 -0.019 0.000 1.524 196 A CA -0.233 51.792 52.037 -0.019 0.000 1.236 196 A CB -0.384 18.611 19.000 -0.009 0.000 1.173 196 A HN 0.464 nan 8.150 nan 0.000 0.595 197 K N 0.409 120.793 120.400 -0.026 0.000 2.487 197 K HA 0.147 4.467 4.320 0.000 0.000 0.192 197 K C 1.335 177.920 176.600 -0.024 0.000 1.027 197 K CA 0.473 56.746 56.287 -0.023 0.000 1.054 197 K CB 0.163 32.648 32.500 -0.025 0.000 0.824 197 K HN 0.942 nan 8.250 nan 0.000 0.510 198 G N 2.045 110.829 108.800 -0.027 0.000 2.200 198 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 198 G HA3 -0.351 3.609 3.960 0.000 0.000 0.267 198 G C 0.627 175.511 174.900 -0.026 0.000 0.993 198 G CA 0.978 46.065 45.100 -0.021 0.000 0.701 198 G HN 0.490 nan 8.290 nan 0.000 0.524 199 E N -0.903 119.273 120.200 -0.041 0.000 2.106 199 E HA 0.155 4.505 4.350 0.000 0.000 0.192 199 E C 1.518 178.086 176.600 -0.053 0.000 0.984 199 E CA 1.455 57.828 56.400 -0.045 0.000 0.806 199 E CB 0.014 29.683 29.700 -0.052 0.000 0.750 199 E HN 1.008 nan 8.360 nan 0.000 0.458 200 V N -2.389 117.474 119.914 -0.085 0.000 3.182 200 V HA 0.369 4.489 4.120 0.000 0.000 0.308 200 V C -0.202 175.830 176.094 -0.103 0.000 1.240 200 V CA -1.592 60.650 62.300 -0.098 0.000 1.063 200 V CB 0.678 32.379 31.823 -0.203 0.000 1.076 200 V HN 0.138 nan 8.190 nan 0.000 0.446 201 F N -0.059 119.848 119.950 -0.071 0.000 2.628 201 F HA 0.496 5.023 4.527 0.000 0.000 0.362 201 F C 0.531 176.295 175.800 -0.060 0.000 1.148 201 F CA 0.075 58.030 58.000 -0.075 0.000 1.352 201 F CB -0.676 38.255 39.000 -0.114 0.000 1.081 201 F HN 0.599 nan 8.300 nan 0.000 0.605 202 T N 3.833 118.473 114.554 0.142 0.000 2.814 202 T HA 0.489 4.839 4.350 0.000 0.000 0.297 202 T C 0.518 175.296 174.700 0.130 0.000 0.956 202 T CA 0.043 62.177 62.100 0.057 0.000 1.123 202 T CB 0.555 69.457 68.868 0.056 0.000 0.902 202 T HN 0.943 nan 8.240 nan 0.000 0.528 203 A N 2.483 125.320 122.820 0.029 0.000 2.448 203 A HA 0.153 4.473 4.320 0.000 0.000 0.239 203 A C 1.432 179.068 177.584 0.088 0.000 1.080 203 A CA -0.373 51.720 52.037 0.093 0.000 0.779 203 A CB 0.069 19.088 19.000 0.031 0.000 1.026 203 A HN 0.985 nan 8.150 nan 0.000 0.499 204 E N -0.123 120.132 120.200 0.091 0.000 2.347 204 E HA 0.240 4.590 4.350 0.000 0.000 0.196 204 E C 0.910 177.481 176.600 -0.047 0.000 1.008 204 E CA 0.808 57.200 56.400 -0.015 0.000 0.852 204 E CB -0.026 29.634 29.700 -0.066 0.000 0.783 204 E HN 1.119 nan 8.360 nan 0.000 0.505 205 G N -0.738 108.055 108.800 -0.011 0.000 2.278 205 G HA2 -0.013 3.947 3.960 0.000 0.000 0.265 205 G HA3 -0.013 3.947 3.960 0.000 0.000 0.265 205 G C -1.543 173.377 174.900 0.033 0.000 1.329 205 G CA -0.450 44.624 45.100 -0.044 0.000 1.017 205 G HN 0.209 nan 8.290 nan 0.000 0.472 206 Y N -2.264 117.980 120.300 -0.094 0.000 2.644 206 Y HA 0.840 5.390 4.550 0.000 0.000 0.338 206 Y C -0.600 175.247 175.900 -0.088 0.000 1.119 206 Y CA -1.625 56.426 58.100 -0.082 0.000 1.060 206 Y CB 1.498 39.917 38.460 -0.069 0.000 1.294 206 Y HN 0.671 nan 8.280 nan 0.000 0.472 207 V N 3.191 123.146 119.914 0.068 0.000 2.459 207 V HA 0.438 4.558 4.120 0.000 0.000 0.295 207 V C -0.658 175.522 176.094 0.143 0.000 1.029 207 V CA -0.829 61.462 62.300 -0.014 0.000 0.874 207 V CB 1.667 33.435 31.823 -0.092 0.000 0.985 207 V HN 0.795 nan 8.190 nan 0.000 0.438 208 L N 6.164 127.478 121.223 0.151 0.000 2.333 208 L HA 0.715 5.055 4.340 0.000 0.000 0.280 208 L C -0.486 176.581 176.870 0.329 0.000 1.004 208 L CA -0.357 54.669 54.840 0.310 0.000 0.820 208 L CB 1.476 43.755 42.059 0.366 0.000 1.247 208 L HN 0.844 nan 8.230 nan 0.000 0.416 209 K N 3.548 124.084 120.400 0.226 0.000 2.579 209 K HA 0.654 4.974 4.320 0.000 0.000 0.284 209 K C -3.082 173.079 176.600 -0.731 0.000 0.990 209 K CA -1.983 54.146 56.287 -0.264 0.000 0.880 209 K CB 1.718 34.055 32.500 -0.271 0.000 1.488 209 K HN 0.087 nan 8.250 nan 0.000 0.425 210 P HA 0.149 nan 4.420 nan 0.000 0.271 210 P C 0.207 177.182 177.300 -0.541 0.000 1.218 210 P CA -0.572 61.771 63.100 -1.262 0.000 0.780 210 P CB 0.625 31.702 31.700 -1.037 0.000 0.901 211 C N 0.790 119.899 119.300 -0.319 0.000 2.435 211 C HA -0.086 4.374 4.460 0.000 0.000 0.279 211 C C 0.812 175.543 174.990 -0.433 0.000 1.321 211 C CA 0.868 59.680 59.018 -0.344 0.000 1.752 211 C CB -1.414 26.171 27.740 -0.260 0.000 1.959 211 C HN 0.501 nan 8.230 nan 0.000 0.500 212 Y N 0.645 120.890 120.300 -0.090 0.000 2.402 212 Y HA 0.371 4.921 4.550 0.000 0.000 0.332 212 Y C -2.135 173.687 175.900 -0.131 0.000 0.960 212 Y CA -3.024 55.056 58.100 -0.035 0.000 1.228 212 Y CB -0.416 38.057 38.460 0.021 0.000 1.120 212 Y HN 0.068 nan 8.280 nan 0.000 0.491 213 P HA -0.106 nan 4.420 nan 0.000 0.262 213 P C -0.454 176.739 177.300 -0.180 0.000 1.151 213 P CA 0.680 63.670 63.100 -0.184 0.000 0.757 213 P CB 0.450 32.187 31.700 0.062 0.000 0.754 214 S N 1.909 117.308 115.700 -0.500 0.000 2.570 214 S HA 0.796 5.266 4.470 0.000 0.000 0.286 214 S C -1.488 172.724 174.600 -0.648 0.000 1.099 214 S CA -0.808 57.203 58.200 -0.315 0.000 0.913 214 S CB 1.283 64.358 63.200 -0.208 0.000 1.085 214 S HN 0.367 nan 8.310 nan 0.000 0.480 215 W N 0.398 121.671 121.300 -0.045 0.000 3.017 215 W HA 0.732 5.392 4.660 0.000 0.000 0.341 215 W C -0.700 175.814 176.519 -0.009 0.000 1.180 215 W CA -1.056 56.270 57.345 -0.031 0.000 1.097 215 W CB 0.914 30.356 29.460 -0.029 0.000 1.468 215 W HN 0.570 nan 8.180 nan 0.000 0.584 216 L N 1.447 122.832 121.223 0.269 0.000 2.331 216 L HA 0.467 4.807 4.340 0.000 0.000 0.268 216 L C 1.590 178.541 176.870 0.137 0.000 1.015 216 L CA -1.139 53.797 54.840 0.159 0.000 0.807 216 L CB 0.972 43.124 42.059 0.155 0.000 1.293 216 L HN 0.397 nan 8.230 nan 0.000 0.451 217 R N 1.343 121.895 120.500 0.086 0.000 2.083 217 R HA -0.131 4.209 4.340 0.000 0.000 0.237 217 R C 1.593 177.927 176.300 0.058 0.000 1.137 217 R CA 1.583 57.718 56.100 0.060 0.000 0.951 217 R CB -0.956 29.369 30.300 0.041 0.000 0.851 217 R HN 0.739 nan 8.270 nan 0.000 0.434 218 N N -0.026 118.714 118.700 0.067 0.000 2.573 218 N HA -0.081 4.659 4.740 0.000 0.000 0.187 218 N C 1.147 176.696 175.510 0.065 0.000 1.107 218 N CA 1.324 54.408 53.050 0.058 0.000 0.918 218 N CB -0.036 38.487 38.487 0.061 0.000 0.966 218 N HN 0.386 nan 8.380 nan 0.000 0.448 219 G N -0.091 108.770 108.800 0.100 0.000 2.232 219 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 219 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 219 G C -0.215 174.825 174.900 0.233 0.000 0.996 219 G CA -0.103 45.068 45.100 0.119 0.000 0.626 219 G HN 0.523 nan 8.290 nan 0.000 0.509 220 N N 0.787 119.595 118.700 0.180 0.000 2.407 220 N HA 0.270 5.010 4.740 0.000 0.000 0.250 220 N C 0.475 176.090 175.510 0.174 0.000 1.236 220 N CA 0.021 53.153 53.050 0.137 0.000 0.879 220 N CB 0.346 38.895 38.487 0.102 0.000 1.088 220 N HN 0.428 nan 8.380 nan 0.000 0.450 221 R N 2.002 122.483 120.500 -0.032 0.000 2.410 221 R HA 0.206 4.546 4.340 0.000 0.000 0.288 221 R C -0.912 175.198 176.300 -0.316 0.000 1.051 221 R CA -0.580 55.239 56.100 -0.468 0.000 1.021 221 R CB 0.697 30.508 30.300 -0.815 0.000 1.032 221 R HN 0.268 nan 8.270 nan 0.000 0.481 222 V N 4.073 123.747 119.914 -0.401 0.000 2.352 222 V HA 0.429 4.549 4.120 0.000 0.000 0.253 222 V C -0.122 175.837 176.094 -0.224 0.000 1.083 222 V CA 0.152 62.381 62.300 -0.119 0.000 0.993 222 V CB 0.193 31.887 31.823 -0.214 0.000 1.111 222 V HN 0.865 nan 8.190 nan 0.000 0.490 223 A N 6.265 129.061 122.820 -0.039 0.000 2.547 223 A HA 0.783 5.103 4.320 0.000 0.000 0.298 223 A C -1.119 176.476 177.584 0.019 0.000 1.062 223 A CA -0.517 51.479 52.037 -0.068 0.000 0.748 223 A CB 1.051 19.886 19.000 -0.274 0.000 1.288 223 A HN 0.581 nan 8.150 nan 0.000 0.396 224 I N 1.590 122.238 120.570 0.129 0.000 2.648 224 I HA 0.545 4.715 4.170 0.000 0.000 0.304 224 I C 0.100 176.180 176.117 -0.062 0.000 1.009 224 I CA -0.814 60.527 61.300 0.068 0.000 1.114 224 I CB 2.371 40.493 38.000 0.203 0.000 1.293 224 I HN 0.719 nan 8.210 nan 0.000 0.449 225 K N 3.441 123.758 120.400 -0.139 0.000 2.463 225 K HA 0.609 4.929 4.320 0.000 0.000 0.255 225 K C -1.605 174.820 176.600 -0.292 0.000 0.942 225 K CA -0.559 55.597 56.287 -0.218 0.000 0.814 225 K CB 1.497 33.882 32.500 -0.191 0.000 1.122 225 K HN 0.519 nan 8.250 nan 0.000 0.425 226 C N 3.971 122.945 119.300 -0.543 0.000 2.206 226 C HA 0.364 4.824 4.460 0.000 0.000 0.324 226 C C -0.328 174.331 174.990 -0.553 0.000 1.120 226 C CA -0.894 57.660 59.018 -0.775 0.000 1.546 226 C CB -1.069 25.905 27.740 -1.276 0.000 2.023 226 C HN 0.737 nan 8.230 nan 0.000 0.448 227 K N 3.507 123.722 120.400 -0.308 0.000 2.206 227 K HA 0.314 4.634 4.320 0.000 0.000 0.264 227 K C 0.097 176.643 176.600 -0.091 0.000 0.967 227 K CA -0.207 55.978 56.287 -0.170 0.000 0.844 227 K CB 1.446 33.885 32.500 -0.102 0.000 1.099 227 K HN 0.771 nan 8.250 nan 0.000 0.441 228 N N 0.587 119.244 118.700 -0.072 0.000 2.467 228 N HA -0.021 4.719 4.740 0.000 0.000 0.262 228 N C 0.398 175.909 175.510 0.002 0.000 1.234 228 N CA -0.201 52.837 53.050 -0.019 0.000 0.952 228 N CB 1.287 39.767 38.487 -0.013 0.000 1.158 228 N HN 0.575 nan 8.380 nan 0.000 0.463 229 S N 0.120 115.834 115.700 0.024 0.000 2.441 229 S HA -0.096 4.374 4.470 0.000 0.000 0.224 229 S C 0.660 175.265 174.600 0.008 0.000 1.043 229 S CA -0.144 58.069 58.200 0.021 0.000 0.948 229 S CB -0.366 62.851 63.200 0.029 0.000 0.810 229 S HN 0.759 nan 8.310 nan 0.000 0.504 230 K N 1.705 122.110 120.400 0.008 0.000 2.466 230 K HA 0.305 4.625 4.320 0.000 0.000 0.278 230 K C -0.051 176.551 176.600 0.004 0.000 1.048 230 K CA 0.267 56.558 56.287 0.007 0.000 1.088 230 K CB -0.542 31.964 32.500 0.009 0.000 0.884 230 K HN 0.339 nan 8.250 nan 0.000 0.478 247 L N 1.319 122.543 121.223 0.002 0.000 2.479 247 L HA 0.321 4.661 4.340 0.000 0.000 0.270 247 L C 0.847 177.714 176.870 -0.004 0.000 1.236 247 L CA 0.394 55.232 54.840 -0.002 0.000 0.823 247 L CB 0.341 42.399 42.059 -0.002 0.000 1.098 247 L HN 0.160 nan 8.230 nan 0.000 0.500 248 S N -0.965 114.729 115.700 -0.010 0.000 2.740 248 S HA 0.372 4.843 4.470 0.000 0.000 0.300 248 S C 0.125 174.714 174.600 -0.018 0.000 1.147 248 S CA -0.638 57.552 58.200 -0.017 0.000 0.871 248 S CB 2.138 65.323 63.200 -0.025 0.000 1.173 248 S HN 0.583 nan 8.310 nan 0.000 0.510 249 E N 0.699 120.884 120.200 -0.024 0.000 2.099 249 E HA 0.335 4.685 4.350 0.000 0.000 0.191 249 E C 1.807 178.392 176.600 -0.024 0.000 0.962 249 E CA 1.284 57.671 56.400 -0.022 0.000 0.826 249 E CB -0.782 28.904 29.700 -0.023 0.000 0.788 249 E HN 0.731 nan 8.360 nan 0.000 0.461 250 A N 1.140 123.940 122.820 -0.033 0.000 1.822 250 A HA -0.150 4.170 4.320 0.000 0.000 0.214 250 A C 2.102 179.669 177.584 -0.029 0.000 1.245 250 A CA 1.859 53.876 52.037 -0.034 0.000 0.608 250 A CB -1.506 17.466 19.000 -0.046 0.000 0.896 250 A HN 0.409 nan 8.150 nan 0.000 0.457 251 D N -0.293 120.087 120.400 -0.033 0.000 2.248 251 D HA -0.282 4.358 4.640 0.000 0.000 0.191 251 D C 1.438 177.725 176.300 -0.023 0.000 1.013 251 D CA 2.127 56.110 54.000 -0.029 0.000 0.883 251 D CB -0.473 40.308 40.800 -0.030 0.000 0.915 251 D HN 0.457 nan 8.370 nan 0.000 0.448 252 N N -0.744 117.945 118.700 -0.019 0.000 2.651 252 N HA -0.155 4.585 4.740 0.000 0.000 0.193 252 N C 1.300 176.804 175.510 -0.011 0.000 1.149 252 N CA 1.111 54.152 53.050 -0.014 0.000 0.933 252 N CB -0.094 38.386 38.487 -0.011 0.000 0.974 252 N HN 0.553 nan 8.380 nan 0.000 0.448 253 K N -0.576 119.816 120.400 -0.013 0.000 2.062 253 K HA -0.059 4.261 4.320 0.000 0.000 0.205 253 K C 1.552 178.148 176.600 -0.007 0.000 1.051 253 K CA 0.609 56.891 56.287 -0.008 0.000 0.941 253 K CB -0.263 32.231 32.500 -0.010 0.000 0.719 253 K HN -0.038 nan 8.250 nan 0.000 0.440 254 L N 1.880 123.094 121.223 -0.015 0.000 1.963 254 L HA -0.230 4.111 4.340 0.000 0.000 0.220 254 L C 2.563 179.424 176.870 -0.015 0.000 1.076 254 L CA 1.601 56.429 54.840 -0.021 0.000 0.772 254 L CB -1.337 40.703 42.059 -0.032 0.000 0.892 254 L HN 0.135 nan 8.230 nan 0.000 0.435 255 V N 0.497 120.403 119.914 -0.014 0.000 2.236 255 V HA -0.370 3.750 4.120 0.000 0.000 0.255 255 V C 2.683 178.783 176.094 0.010 0.000 1.068 255 V CA 2.323 64.619 62.300 -0.007 0.000 1.044 255 V CB -1.565 30.256 31.823 -0.005 0.000 0.653 255 V HN 0.660 nan 8.190 nan 0.000 0.448 256 G N -0.752 108.056 108.800 0.012 0.000 2.505 256 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 256 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 256 G C 1.487 176.413 174.900 0.044 0.000 1.145 256 G CA 1.482 46.596 45.100 0.024 0.000 0.761 256 G HN 0.455 nan 8.290 nan 0.000 0.571 257 I N 0.665 121.261 120.570 0.044 0.000 2.163 257 I HA -0.048 4.122 4.170 0.000 0.000 0.240 257 I C 2.790 178.984 176.117 0.128 0.000 1.081 257 I CA 0.769 62.118 61.300 0.083 0.000 1.353 257 I CB -0.295 37.733 38.000 0.048 0.000 1.054 257 I HN 0.116 nan 8.210 nan 0.000 0.407 258 L N -0.177 121.066 121.223 0.033 0.000 2.131 258 L HA -0.189 4.151 4.340 0.000 0.000 0.210 258 L C 2.549 179.484 176.870 0.107 0.000 1.092 258 L CA 1.251 56.091 54.840 0.000 0.000 0.759 258 L CB -1.013 41.008 42.059 -0.062 0.000 0.903 258 L HN 0.244 nan 8.230 nan 0.000 0.435 259 A N -0.701 122.168 122.820 0.082 0.000 2.076 259 A HA -0.206 4.114 4.320 0.000 0.000 0.220 259 A C 2.331 179.979 177.584 0.106 0.000 1.160 259 A CA 1.607 53.689 52.037 0.075 0.000 0.653 259 A CB -0.962 18.066 19.000 0.046 0.000 0.801 259 A HN 0.570 nan 8.150 nan 0.000 0.455 260 C N -2.410 116.992 119.300 0.168 0.000 2.448 260 C HA -0.011 4.449 4.460 0.000 0.000 0.280 260 C C 1.821 176.868 174.990 0.094 0.000 1.398 260 C CA 0.488 59.583 59.018 0.128 0.000 1.774 260 C CB -1.573 26.254 27.740 0.144 0.000 1.888 260 C HN 0.725 nan 8.230 nan 0.000 0.519 261 Y N -0.254 120.042 120.300 -0.006 0.000 2.457 261 Y HA 0.277 4.827 4.550 0.000 0.000 0.263 261 Y C 0.953 176.848 175.900 -0.008 0.000 1.164 261 Y CA 0.003 58.099 58.100 -0.007 0.000 1.274 261 Y CB -0.155 38.300 38.460 -0.009 0.000 1.097 261 Y HN -0.021 nan 8.280 nan 0.000 0.523 262 V N 2.274 122.269 119.914 0.134 0.000 2.284 262 V HA 0.291 4.411 4.120 0.000 0.000 0.260 262 V C 0.287 176.406 176.094 0.041 0.000 1.084 262 V CA -0.199 62.144 62.300 0.071 0.000 0.894 262 V CB -0.336 31.517 31.823 0.051 0.000 1.119 262 V HN 0.349 nan 8.190 nan 0.000 0.484 263 T N 1.044 115.616 114.554 0.031 0.000 2.883 263 T HA 0.532 4.882 4.350 0.000 0.000 0.296 263 T C 0.511 175.223 174.700 0.019 0.000 1.117 263 T CA -0.673 61.437 62.100 0.018 0.000 1.006 263 T CB 1.950 70.819 68.868 0.002 0.000 1.191 263 T HN 0.097 nan 8.240 nan 0.000 0.508 264 L N 1.758 122.993 121.223 0.020 0.000 2.046 264 L HA 0.088 4.429 4.340 0.000 0.000 0.208 264 L C 2.499 179.380 176.870 0.020 0.000 1.077 264 L CA 2.094 56.949 54.840 0.026 0.000 0.747 264 L CB -1.098 40.979 42.059 0.029 0.000 0.896 264 L HN 0.927 nan 8.230 nan 0.000 0.432 265 N N -0.431 118.276 118.700 0.011 0.000 2.091 265 N HA -0.305 4.435 4.740 0.000 0.000 0.193 265 N C 2.134 177.649 175.510 0.008 0.000 1.021 265 N CA 1.878 54.931 53.050 0.006 0.000 0.862 265 N CB -0.183 38.301 38.487 -0.004 0.000 1.018 265 N HN 0.289 nan 8.380 nan 0.000 0.429 266 R N -0.205 120.302 120.500 0.011 0.000 2.066 266 R HA -0.056 4.284 4.340 0.000 0.000 0.232 266 R C 1.846 178.156 176.300 0.018 0.000 1.131 266 R CA 1.384 57.495 56.100 0.017 0.000 0.955 266 R CB -0.324 29.994 30.300 0.030 0.000 0.851 266 R HN 0.131 nan 8.270 nan 0.000 0.432 267 V N 1.833 121.758 119.914 0.018 0.000 2.392 267 V HA -0.288 3.832 4.120 0.000 0.000 0.249 267 V C 1.755 177.866 176.094 0.028 0.000 1.059 267 V CA 2.277 64.590 62.300 0.021 0.000 1.051 267 V CB -0.734 31.105 31.823 0.027 0.000 0.658 267 V HN 0.501 nan 8.190 nan 0.000 0.455 268 N N 0.268 118.982 118.700 0.024 0.000 2.188 268 N HA -0.147 4.593 4.740 0.000 0.000 0.184 268 N C 1.641 177.160 175.510 0.014 0.000 1.018 268 N CA 1.210 54.271 53.050 0.019 0.000 0.858 268 N CB -0.154 38.340 38.487 0.013 0.000 0.989 268 N HN 0.529 nan 8.380 nan 0.000 0.426 269 N N 0.699 119.407 118.700 0.013 0.000 2.216 269 N HA -0.063 4.677 4.740 0.000 0.000 0.183 269 N C 1.875 177.392 175.510 0.013 0.000 1.017 269 N CA 0.652 53.708 53.050 0.010 0.000 0.861 269 N CB -0.335 38.157 38.487 0.009 0.000 0.986 269 N HN 0.051 nan 8.380 nan 0.000 0.428 270 V N 2.337 122.261 119.914 0.015 0.000 2.255 270 V HA -0.197 3.923 4.120 0.000 0.000 0.247 270 V C 2.389 178.495 176.094 0.020 0.000 1.051 270 V CA 1.306 63.615 62.300 0.015 0.000 1.018 270 V CB -0.487 31.343 31.823 0.012 0.000 0.641 270 V HN 0.203 nan 8.190 nan 0.000 0.445 271 I N 0.068 120.655 120.570 0.027 0.000 2.208 271 I HA -0.270 3.900 4.170 0.000 0.000 0.245 271 I C 2.644 178.773 176.117 0.019 0.000 1.097 271 I CA 1.696 63.016 61.300 0.033 0.000 1.363 271 I CB -0.503 37.519 38.000 0.037 0.000 1.051 271 I HN 0.279 nan 8.210 nan 0.000 0.413 272 S N 0.523 116.231 115.700 0.013 0.000 2.380 272 S HA -0.230 4.240 4.470 0.000 0.000 0.229 272 S C 1.396 176.001 174.600 0.008 0.000 1.043 272 S CA 1.461 59.666 58.200 0.007 0.000 1.038 272 S CB -0.313 62.890 63.200 0.005 0.000 0.872 272 S HN 0.403 nan 8.310 nan 0.000 0.456 273 K N 0.918 121.324 120.400 0.010 0.000 2.968 273 K HA 0.303 4.623 4.320 0.000 0.000 0.249 273 K C -0.272 176.336 176.600 0.012 0.000 1.062 273 K CA 0.268 56.561 56.287 0.010 0.000 1.215 273 K CB -0.339 32.166 32.500 0.009 0.000 1.097 273 K HN 0.367 nan 8.250 nan 0.000 0.462 274 I N -3.333 117.246 120.570 0.014 0.000 3.334 274 I HA 0.227 4.397 4.170 0.000 0.000 0.316 274 I C 0.739 176.865 176.117 0.014 0.000 1.251 274 I CA -0.979 60.332 61.300 0.018 0.000 0.929 274 I CB 2.099 40.117 38.000 0.029 0.000 1.317 274 I HN 0.037 nan 8.210 nan 0.000 0.479 275 G N -0.454 108.356 108.800 0.017 0.000 2.532 275 G HA2 0.076 4.037 3.960 0.000 0.000 0.198 275 G HA3 0.076 4.037 3.960 0.000 0.000 0.198 275 G C 0.091 174.998 174.900 0.012 0.000 1.301 275 G CA -0.023 45.083 45.100 0.010 0.000 0.651 275 G HN 0.446 nan 8.290 nan 0.000 0.972 276 E N 1.576 121.791 120.200 0.025 0.000 1.909 276 E HA 0.104 4.454 4.350 0.000 0.000 0.253 276 E C -0.003 176.622 176.600 0.042 0.000 1.268 276 E CA 0.197 56.618 56.400 0.036 0.000 0.999 276 E CB -0.023 29.708 29.700 0.053 0.000 1.072 276 E HN 0.440 nan 8.360 nan 0.000 0.428 277 I N 2.148 122.718 120.570 -0.001 0.000 2.889 277 I HA 0.174 4.344 4.170 0.000 0.000 0.315 277 I C 0.979 177.042 176.117 -0.091 0.000 1.207 277 I CA -0.378 60.887 61.300 -0.059 0.000 1.202 277 I CB 0.437 38.380 38.000 -0.096 0.000 1.693 277 I HN 0.142 nan 8.210 nan 0.000 0.538 278 G N 2.224 111.029 108.800 0.008 0.000 2.441 278 G HA2 0.395 4.355 3.960 0.000 0.000 0.334 278 G HA3 0.395 4.355 3.960 0.000 0.000 0.334 278 G C -1.654 173.339 174.900 0.155 0.000 1.161 278 G CA -1.249 43.872 45.100 0.034 0.000 0.935 278 G HN 0.091 nan 8.290 nan 0.000 0.488 279 P HA -0.077 nan 4.420 nan 0.000 0.226 279 P C 0.542 178.118 177.300 0.459 0.000 1.146 279 P CA 0.909 64.226 63.100 0.362 0.000 0.773 279 P CB 0.178 31.992 31.700 0.189 0.000 0.772 280 K N -0.794 119.792 120.400 0.309 0.000 2.675 280 K HA 0.244 4.564 4.320 0.000 0.000 0.213 280 K C 0.337 177.081 176.600 0.240 0.000 1.074 280 K CA -0.027 56.395 56.287 0.226 0.000 1.172 280 K CB -0.301 32.279 32.500 0.132 0.000 0.927 280 K HN -0.096 nan 8.250 nan 0.000 0.471 281 D N -0.675 119.968 120.400 0.405 0.000 2.525 281 D HA 0.076 4.716 4.640 0.000 0.000 0.231 281 D C 0.638 177.026 176.300 0.147 0.000 1.216 281 D CA -0.220 53.971 54.000 0.318 0.000 0.813 281 D CB 0.012 41.040 40.800 0.380 0.000 1.108 281 D HN 0.158 nan 8.370 nan 0.000 0.524 282 F N 2.637 122.381 119.950 -0.343 0.000 2.043 282 F HA -0.227 4.300 4.527 0.000 0.000 0.297 282 F C 2.287 177.799 175.800 -0.480 0.000 1.118 282 F CA 2.476 59.822 58.000 -1.091 0.000 1.202 282 F CB -0.368 37.934 39.000 -1.163 0.000 0.965 282 F HN 0.028 nan 8.300 nan 0.000 0.482 283 G N -0.182 108.608 108.800 -0.016 0.000 2.440 283 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 283 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 283 G C 1.692 176.529 174.900 -0.105 0.000 1.154 283 G CA 1.070 46.148 45.100 -0.035 0.000 0.767 283 G HN 0.432 nan 8.290 nan 0.000 0.552 284 K N 0.110 120.474 120.400 -0.060 0.000 1.969 284 K HA -0.090 4.231 4.320 0.000 0.000 0.216 284 K C 2.598 179.155 176.600 -0.071 0.000 1.048 284 K CA 1.701 57.967 56.287 -0.034 0.000 0.948 284 K CB -0.562 31.953 32.500 0.024 0.000 0.726 284 K HN 0.129 nan 8.250 nan 0.000 0.442 285 V N 2.488 122.357 119.914 -0.075 0.000 2.223 285 V HA -0.410 3.710 4.120 0.000 0.000 0.253 285 V C 2.584 178.586 176.094 -0.153 0.000 1.061 285 V CA 2.884 65.139 62.300 -0.074 0.000 1.035 285 V CB -0.842 30.960 31.823 -0.034 0.000 0.653 285 V HN 0.683 nan 8.190 nan 0.000 0.454 286 M N 1.230 120.641 119.600 -0.315 0.000 2.202 286 M HA 0.001 4.481 4.480 0.000 0.000 0.262 286 M C 1.952 178.154 176.300 -0.163 0.000 1.063 286 M CA 2.539 57.667 55.300 -0.286 0.000 1.097 286 M CB -1.371 30.953 32.600 -0.460 0.000 1.382 286 M HN 0.177 nan 8.290 nan 0.000 0.413 287 G N 1.075 109.792 108.800 -0.138 0.000 2.418 287 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 287 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 287 G C 1.533 176.398 174.900 -0.059 0.000 1.158 287 G CA 1.080 46.131 45.100 -0.081 0.000 0.771 287 G HN 0.504 nan 8.290 nan 0.000 0.545 288 L N 0.291 121.481 121.223 -0.054 0.000 2.109 288 L HA -0.025 4.315 4.340 0.000 0.000 0.207 288 L C 3.183 180.034 176.870 -0.031 0.000 1.086 288 L CA 1.342 56.163 54.840 -0.032 0.000 0.760 288 L CB -0.539 41.509 42.059 -0.018 0.000 0.910 288 L HN 0.148 nan 8.230 nan 0.000 0.437 289 T N -0.634 113.893 114.554 -0.045 0.000 2.708 289 T HA -0.166 4.184 4.350 0.000 0.000 0.266 289 T C 2.010 176.692 174.700 -0.029 0.000 1.037 289 T CA 1.377 63.457 62.100 -0.033 0.000 1.146 289 T CB -0.226 68.613 68.868 -0.049 0.000 0.865 289 T HN 0.031 nan 8.240 nan 0.000 0.435 290 V N 1.863 121.749 119.914 -0.046 0.000 2.287 290 V HA -0.223 3.897 4.120 0.000 0.000 0.248 290 V C 2.837 178.911 176.094 -0.034 0.000 1.053 290 V CA 1.612 63.887 62.300 -0.041 0.000 1.027 290 V CB -0.664 31.130 31.823 -0.049 0.000 0.646 290 V HN 0.463 nan 8.190 nan 0.000 0.447 291 Q N -0.372 119.409 119.800 -0.032 0.000 2.062 291 Q HA -0.305 4.035 4.340 0.000 0.000 0.209 291 Q C 2.127 178.116 176.000 -0.019 0.000 0.996 291 Q CA 2.255 58.043 55.803 -0.025 0.000 0.859 291 Q CB -0.775 27.951 28.738 -0.020 0.000 0.920 291 Q HN 0.685 nan 8.270 nan 0.000 0.415 292 D N 0.449 120.843 120.400 -0.011 0.000 2.104 292 D HA -0.130 4.510 4.640 0.000 0.000 0.194 292 D C 1.971 178.276 176.300 0.007 0.000 0.994 292 D CA 1.005 55.007 54.000 0.003 0.000 0.830 292 D CB -0.255 40.552 40.800 0.012 0.000 0.959 292 D HN 0.240 nan 8.370 nan 0.000 0.452 293 I N 0.066 120.636 120.570 -0.000 0.000 2.142 293 I HA -0.255 3.915 4.170 0.000 0.000 0.240 293 I C 2.295 178.360 176.117 -0.086 0.000 1.078 293 I CA 0.440 61.729 61.300 -0.019 0.000 1.343 293 I CB -0.269 37.714 38.000 -0.029 0.000 1.046 293 I HN 0.125 nan 8.210 nan 0.000 0.405 294 L N 0.737 121.915 121.223 -0.076 0.000 2.043 294 L HA -0.222 4.118 4.340 0.000 0.000 0.212 294 L C 2.601 179.429 176.870 -0.070 0.000 1.075 294 L CA 1.942 56.731 54.840 -0.085 0.000 0.752 294 L CB -1.504 40.518 42.059 -0.060 0.000 0.891 294 L HN 0.402 nan 8.230 nan 0.000 0.432 295 E N -0.171 120.004 120.200 -0.042 0.000 2.007 295 E HA -0.270 4.080 4.350 0.000 0.000 0.194 295 E C 1.977 178.565 176.600 -0.019 0.000 0.999 295 E CA 1.264 57.649 56.400 -0.025 0.000 0.811 295 E CB -0.190 29.504 29.700 -0.011 0.000 0.762 295 E HN 0.542 nan 8.360 nan 0.000 0.450 296 E N 0.485 120.686 120.200 0.001 0.000 2.118 296 E HA -0.190 4.160 4.350 0.000 0.000 0.195 296 E C 2.125 178.734 176.600 0.016 0.000 0.992 296 E CA 1.541 57.966 56.400 0.042 0.000 0.804 296 E CB -0.009 29.758 29.700 0.111 0.000 0.741 296 E HN 0.078 nan 8.360 nan 0.000 0.458 297 T N -0.549 113.934 114.554 -0.119 0.000 2.857 297 T HA -0.115 4.236 4.350 0.000 0.000 0.266 297 T C 1.922 176.535 174.700 -0.146 0.000 1.048 297 T CA 1.653 63.578 62.100 -0.291 0.000 1.139 297 T CB -0.252 68.304 68.868 -0.521 0.000 0.874 297 T HN 0.380 nan 8.240 nan 0.000 0.455 298 S N 0.636 116.278 115.700 -0.096 0.000 2.428 298 S HA 0.007 4.478 4.470 0.000 0.000 0.230 298 S C 2.107 176.689 174.600 -0.031 0.000 1.014 298 S CA 0.606 58.769 58.200 -0.061 0.000 0.957 298 S CB -0.429 62.741 63.200 -0.050 0.000 0.784 298 S HN 0.491 nan 8.310 nan 0.000 0.499 299 R N 1.128 121.618 120.500 -0.016 0.000 2.096 299 R HA -0.053 4.287 4.340 0.000 0.000 0.235 299 R C 1.993 178.301 176.300 0.012 0.000 1.127 299 R CA 1.571 57.672 56.100 0.003 0.000 0.968 299 R CB -0.221 30.089 30.300 0.017 0.000 0.861 299 R HN 0.402 nan 8.270 nan 0.000 0.440 300 E N -1.693 118.520 120.200 0.021 0.000 2.347 300 E HA -0.002 4.348 4.350 0.000 0.000 0.196 300 E C 0.977 177.587 176.600 0.015 0.000 1.008 300 E CA 1.169 57.590 56.400 0.036 0.000 0.852 300 E CB 0.465 30.211 29.700 0.076 0.000 0.783 300 E HN 0.604 nan 8.360 nan 0.000 0.505 301 G N -0.186 108.612 108.800 -0.003 0.000 2.428 301 G HA2 -0.223 3.737 3.960 0.000 0.000 0.199 301 G HA3 -0.223 3.737 3.960 0.000 0.000 0.199 301 G C 0.316 175.203 174.900 -0.021 0.000 1.005 301 G CA -0.134 44.961 45.100 -0.009 0.000 0.671 301 G HN 0.168 nan 8.290 nan 0.000 0.485 302 I N 3.426 123.978 120.570 -0.031 0.000 3.115 302 I HA 0.113 4.283 4.170 0.000 0.000 0.298 302 I C 1.312 177.394 176.117 -0.059 0.000 1.162 302 I CA 0.810 62.080 61.300 -0.050 0.000 1.648 302 I CB -0.222 37.725 38.000 -0.089 0.000 1.551 302 I HN 0.213 nan 8.210 nan 0.000 0.764 303 T N 6.248 120.776 114.554 -0.042 0.000 2.860 303 T HA 0.275 4.625 4.350 0.000 0.000 0.299 303 T C 1.093 175.766 174.700 -0.045 0.000 1.045 303 T CA -0.584 61.492 62.100 -0.040 0.000 1.071 303 T CB 0.811 69.662 68.868 -0.029 0.000 0.985 303 T HN 0.531 nan 8.240 nan 0.000 0.537 304 L N 2.309 123.507 121.223 -0.042 0.000 2.840 304 L HA 0.269 4.609 4.340 0.000 0.000 0.249 304 L C 2.079 178.929 176.870 -0.032 0.000 1.119 304 L CA 0.700 55.515 54.840 -0.042 0.000 0.930 304 L CB -2.048 39.983 42.059 -0.048 0.000 1.295 304 L HN 0.783 nan 8.230 nan 0.000 0.534 305 T N -1.737 112.800 114.554 -0.028 0.000 2.770 305 T HA -0.131 4.219 4.350 0.000 0.000 0.263 305 T C 1.745 176.432 174.700 -0.020 0.000 1.039 305 T CA 1.062 63.149 62.100 -0.022 0.000 1.142 305 T CB -0.345 68.511 68.868 -0.019 0.000 0.868 305 T HN 0.281 nan 8.240 nan 0.000 0.435 306 Q N 1.743 121.530 119.800 -0.022 0.000 2.364 306 Q HA 0.304 4.644 4.340 0.000 0.000 0.207 306 Q C 1.444 177.430 176.000 -0.024 0.000 0.970 306 Q CA 0.640 56.430 55.803 -0.021 0.000 0.888 306 Q CB -1.110 27.615 28.738 -0.022 0.000 0.951 306 Q HN 0.785 nan 8.270 nan 0.000 0.469 307 A N 2.232 125.036 122.820 -0.026 0.000 2.632 307 A HA -0.128 4.192 4.320 0.000 0.000 0.229 307 A C 0.389 177.957 177.584 -0.027 0.000 1.047 307 A CA 0.595 52.615 52.037 -0.028 0.000 0.754 307 A CB -0.025 18.957 19.000 -0.029 0.000 0.969 307 A HN 0.212 nan 8.150 nan 0.000 0.509 308 D N 0.577 120.959 120.400 -0.030 0.000 2.690 308 D HA 0.140 4.780 4.640 0.000 0.000 0.236 308 D C 0.030 176.315 176.300 -0.025 0.000 1.218 308 D CA 0.220 54.200 54.000 -0.033 0.000 0.829 308 D CB -0.361 40.412 40.800 -0.044 0.000 1.009 308 D HN 0.462 nan 8.370 nan 0.000 0.482 309 N N 0.046 118.734 118.700 -0.020 0.000 3.849 309 N HA -0.052 4.688 4.740 0.000 0.000 0.109 309 N C -2.290 173.209 175.510 -0.019 0.000 0.848 309 N CA -0.181 52.859 53.050 -0.017 0.000 3.154 309 N CB 0.280 38.758 38.487 -0.017 0.000 1.283 309 N HN 0.127 nan 8.380 nan 0.000 0.806 310 P HA -0.235 nan 4.420 nan 0.000 0.216 310 P C 1.538 178.825 177.300 -0.021 0.000 1.157 310 P CA 1.865 64.953 63.100 -0.021 0.000 0.880 310 P CB 0.049 31.738 31.700 -0.018 0.000 0.791 311 S N 0.674 116.363 115.700 -0.019 0.000 2.359 311 S HA -0.201 4.269 4.470 0.000 0.000 0.222 311 S C 2.102 176.689 174.600 -0.022 0.000 1.038 311 S CA 1.533 59.720 58.200 -0.021 0.000 1.051 311 S CB -1.823 61.364 63.200 -0.022 0.000 0.944 311 S HN 0.068 nan 8.310 nan 0.000 0.433 312 L N 1.060 122.271 121.223 -0.020 0.000 2.275 312 L HA 0.115 4.455 4.340 0.000 0.000 0.215 312 L C 2.028 178.886 176.870 -0.020 0.000 1.119 312 L CA 0.946 55.774 54.840 -0.019 0.000 0.790 312 L CB -0.696 41.353 42.059 -0.016 0.000 0.919 312 L HN 0.273 nan 8.230 nan 0.000 0.443 313 I N -0.020 120.537 120.570 -0.023 0.000 2.045 313 I HA -0.306 3.864 4.170 0.000 0.000 0.233 313 I C 2.305 178.404 176.117 -0.029 0.000 1.048 313 I CA 1.338 62.622 61.300 -0.027 0.000 1.313 313 I CB -1.136 36.845 38.000 -0.031 0.000 1.043 313 I HN 0.184 nan 8.210 nan 0.000 0.393 314 K N 0.735 121.117 120.400 -0.030 0.000 2.293 314 K HA -0.236 4.085 4.320 0.000 0.000 0.204 314 K C 1.951 178.534 176.600 -0.027 0.000 1.045 314 K CA 1.347 57.615 56.287 -0.032 0.000 0.933 314 K CB -0.346 32.136 32.500 -0.030 0.000 0.736 314 K HN 0.308 nan 8.250 nan 0.000 0.463 315 K N 0.692 121.078 120.400 -0.024 0.000 2.021 315 K HA -0.078 4.242 4.320 0.000 0.000 0.205 315 K C 1.713 178.303 176.600 -0.017 0.000 1.047 315 K CA 0.990 57.265 56.287 -0.020 0.000 0.943 315 K CB 0.122 32.611 32.500 -0.019 0.000 0.725 315 K HN -0.040 nan 8.250 nan 0.000 0.439 316 E N 1.268 121.459 120.200 -0.016 0.000 2.209 316 E HA -0.220 4.130 4.350 0.000 0.000 0.196 316 E C 1.978 178.571 176.600 -0.012 0.000 0.993 316 E CA 0.741 57.134 56.400 -0.012 0.000 0.819 316 E CB -0.130 29.563 29.700 -0.011 0.000 0.745 316 E HN 0.399 nan 8.360 nan 0.000 0.477 317 L N 0.859 122.071 121.223 -0.018 0.000 1.994 317 L HA -0.179 4.161 4.340 0.000 0.000 0.208 317 L C 2.645 179.504 176.870 -0.019 0.000 1.071 317 L CA 1.563 56.391 54.840 -0.020 0.000 0.745 317 L CB -0.383 41.657 42.059 -0.031 0.000 0.892 317 L HN 0.087 nan 8.230 nan 0.000 0.431 318 V N -1.927 117.974 119.914 -0.022 0.000 2.380 318 V HA -0.326 3.794 4.120 0.000 0.000 0.251 318 V C 2.510 178.597 176.094 -0.012 0.000 1.063 318 V CA 2.264 64.549 62.300 -0.025 0.000 1.055 318 V CB -0.940 30.868 31.823 -0.024 0.000 0.657 318 V HN 0.519 nan 8.190 nan 0.000 0.455 319 K N -0.191 120.207 120.400 -0.003 0.000 2.002 319 K HA -0.158 4.162 4.320 0.000 0.000 0.209 319 K C 2.281 178.888 176.600 0.012 0.000 1.048 319 K CA 2.332 58.624 56.287 0.008 0.000 0.930 319 K CB -0.291 32.213 32.500 0.006 0.000 0.714 319 K HN 0.557 nan 8.250 nan 0.000 0.438 320 M N 0.535 120.139 119.600 0.006 0.000 2.080 320 M HA -0.178 4.302 4.480 0.000 0.000 0.260 320 M C 2.236 178.541 176.300 0.008 0.000 1.068 320 M CA 1.419 56.726 55.300 0.011 0.000 1.109 320 M CB -0.355 32.251 32.600 0.011 0.000 1.342 320 M HN -0.004 nan 8.290 nan 0.000 0.405 321 V N 0.440 120.348 119.914 -0.009 0.000 2.343 321 V HA -0.281 3.839 4.120 0.000 0.000 0.247 321 V C 2.279 178.348 176.094 -0.042 0.000 1.051 321 V CA 1.820 64.100 62.300 -0.033 0.000 1.036 321 V CB -0.868 30.918 31.823 -0.063 0.000 0.654 321 V HN 0.527 nan 8.190 nan 0.000 0.451 322 Q N -0.442 119.351 119.800 -0.012 0.000 2.016 322 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 322 Q C 2.126 178.188 176.000 0.104 0.000 0.978 322 Q CA 1.704 57.545 55.803 0.063 0.000 0.833 322 Q CB -0.279 28.527 28.738 0.114 0.000 0.895 322 Q HN 0.618 nan 8.270 nan 0.000 0.427 323 D N -0.133 120.306 120.400 0.066 0.000 2.271 323 D HA -0.129 4.511 4.640 0.000 0.000 0.207 323 D C 1.703 178.043 176.300 0.066 0.000 0.983 323 D CA 0.990 55.027 54.000 0.062 0.000 0.878 323 D CB 0.275 41.099 40.800 0.040 0.000 0.920 323 D HN 0.112 nan 8.370 nan 0.000 0.479 324 V N 0.726 120.672 119.914 0.054 0.000 2.672 324 V HA -0.043 4.077 4.120 0.000 0.000 0.242 324 V C 2.422 178.560 176.094 0.073 0.000 1.059 324 V CA 0.297 62.628 62.300 0.052 0.000 1.081 324 V CB 0.058 31.899 31.823 0.030 0.000 0.752 324 V HN 0.154 nan 8.190 nan 0.000 0.472 325 L N 0.230 121.481 121.223 0.047 0.000 1.994 325 L HA -0.189 4.151 4.340 0.000 0.000 0.208 325 L C 2.786 179.814 176.870 0.263 0.000 1.071 325 L CA 1.977 56.850 54.840 0.055 0.000 0.745 325 L CB -0.350 41.544 42.059 -0.275 0.000 0.892 325 L HN 0.297 nan 8.230 nan 0.000 0.431 326 R N 0.305 121.012 120.500 0.345 0.000 2.115 326 R HA -0.209 4.131 4.340 0.000 0.000 0.239 326 R C -0.664 175.791 176.300 0.258 0.000 1.133 326 R CA 2.383 58.706 56.100 0.371 0.000 0.935 326 R CB -1.458 28.973 30.300 0.219 0.000 0.853 326 R HN 0.275 nan 8.270 nan 0.000 0.433 327 P HA -0.083 nan 4.420 nan 0.000 0.231 327 P C -0.518 176.862 177.300 0.133 0.000 1.154 327 P CA 1.547 64.721 63.100 0.124 0.000 0.762 327 P CB 0.207 31.960 31.700 0.089 0.000 0.790 328 A N -3.507 119.427 122.820 0.191 0.000 2.538 328 A HA 0.124 4.444 4.320 0.000 0.000 0.276 328 A C 1.069 178.793 177.584 0.234 0.000 0.908 328 A CA -0.620 51.515 52.037 0.163 0.000 1.042 328 A CB -1.035 18.035 19.000 0.117 0.000 1.218 328 A HN 0.216 nan 8.150 nan 0.000 0.517 329 W N 0.250 121.616 121.300 0.110 0.000 2.539 329 W HA -0.008 4.652 4.660 0.000 0.000 0.281 329 W C 1.093 177.665 176.519 0.089 0.000 1.220 329 W CA 1.163 58.592 57.345 0.140 0.000 1.332 329 W CB 0.036 29.668 29.460 0.285 0.000 1.095 329 W HN 0.301 nan 8.180 nan 0.000 0.571 330 I N 1.230 121.899 120.570 0.165 0.000 2.315 330 I HA -0.281 3.889 4.170 0.000 0.000 0.251 330 I C 1.285 177.355 176.117 -0.079 0.000 1.125 330 I CA 1.474 62.788 61.300 0.024 0.000 1.392 330 I CB -0.577 37.463 38.000 0.066 0.000 1.065 330 I HN -0.119 nan 8.210 nan 0.000 0.424 331 E N 1.356 121.525 120.200 -0.052 0.000 2.528 331 E HA 0.224 4.574 4.350 0.000 0.000 0.237 331 E C -0.372 176.134 176.600 -0.156 0.000 1.408 331 E CA 0.231 56.588 56.400 -0.071 0.000 1.571 331 E CB -0.231 29.458 29.700 -0.020 0.000 1.395 331 E HN 0.312 nan 8.360 nan 0.000 0.438 332 L N 0.000 121.054 121.223 -0.282 0.000 2.949 332 L HA 0.000 4.340 4.340 0.000 0.000 0.249 332 L CA 0.000 54.599 54.840 -0.402 0.000 0.813 332 L CB 0.000 41.677 42.059 -0.637 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502