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 1nli_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDVSFRLSGA TSSSYGVFIS NLRKALPNER KLYDIPLLRS SLPGSQRYAL DATA SEQUENCE IHLTNYADET ISVAIDVTNV YIMGYRAGDT SYFFNEASAT EAAKYVFKDA DATA SEQUENCE MRKVTLPYSG NYERLQTAAG KIRENIPLGL PALDSAITTL FYYNANSAAS DATA SEQUENCE ALMVLIQSTS AAARYKFIEQ QIGKRVDKTF LPSLAIISLA NSWSALSKQI DATA SEQUENCE QIASTNNGQF ESPVVLINAQ NQRVTITNVD AGVVTSNIAL LLNRNNMA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.345 176.300 0.075 0.000 1.140 0 M CA 0.000 55.335 55.300 0.059 0.000 0.988 0 M CB 0.000 32.627 32.600 0.045 0.000 1.302 1 D N 2.261 122.726 120.400 0.109 0.000 2.313 1 D HA 0.749 5.390 4.640 0.001 0.000 0.247 1 D C -0.692 175.700 176.300 0.154 0.000 1.094 1 D CA -0.054 54.029 54.000 0.139 0.000 0.925 1 D CB 2.058 43.015 40.800 0.262 0.000 1.188 1 D HN 0.488 nan 8.370 nan 0.000 0.430 2 V N 0.289 120.302 119.914 0.165 0.000 3.078 2 V HA 0.695 4.816 4.120 0.001 0.000 0.311 2 V C -0.457 175.803 176.094 0.278 0.000 1.138 2 V CA -0.656 61.778 62.300 0.223 0.000 1.007 2 V CB 2.226 34.179 31.823 0.217 0.000 1.045 2 V HN 0.792 nan 8.190 nan 0.000 0.432 3 S N 1.938 117.811 115.700 0.289 0.000 2.579 3 S HA 0.879 5.350 4.470 0.001 0.000 0.272 3 S C -1.455 173.206 174.600 0.102 0.000 1.141 3 S CA -0.626 57.689 58.200 0.192 0.000 0.843 3 S CB 2.451 65.760 63.200 0.181 0.000 1.122 3 S HN 0.854 nan 8.310 nan 0.000 0.468 4 F N 0.957 120.718 119.950 -0.316 0.000 2.588 4 F HA 0.609 5.137 4.527 0.001 0.000 0.314 4 F C -1.073 174.579 175.800 -0.247 0.000 1.134 4 F CA -0.761 56.971 58.000 -0.447 0.000 0.961 4 F CB 1.889 40.183 39.000 -1.176 0.000 1.239 4 F HN 0.779 nan 8.300 nan 0.000 0.448 5 R N 6.726 126.776 120.500 -0.750 0.000 2.343 5 R HA 0.413 4.753 4.340 0.001 0.000 0.320 5 R C 0.341 176.124 176.300 -0.861 0.000 0.956 5 R CA -0.861 54.876 56.100 -0.604 0.000 0.836 5 R CB 1.757 31.872 30.300 -0.310 0.000 1.151 5 R HN 0.629 nan 8.270 nan 0.000 0.450 6 L N 1.003 121.855 121.223 -0.619 0.000 2.217 6 L HA 0.002 4.342 4.340 0.001 0.000 0.211 6 L C 1.039 177.873 176.870 -0.060 0.000 1.107 6 L CA 1.315 55.888 54.840 -0.444 0.000 0.783 6 L CB -0.413 41.305 42.059 -0.569 0.000 0.919 6 L HN 0.541 nan 8.230 nan 0.000 0.442 7 S N -0.153 115.526 115.700 -0.035 0.000 2.488 7 S HA 0.361 4.831 4.470 0.001 0.000 0.278 7 S C 1.225 175.817 174.600 -0.014 0.000 1.259 7 S CA 0.467 58.704 58.200 0.062 0.000 1.061 7 S CB 0.323 63.535 63.200 0.019 0.000 0.910 7 S HN 0.656 nan 8.310 nan 0.000 0.491 8 G N 3.127 111.932 108.800 0.008 0.000 2.179 8 G HA2 -0.164 3.797 3.960 0.001 0.000 0.260 8 G HA3 -0.164 3.797 3.960 0.001 0.000 0.260 8 G C 0.331 175.238 174.900 0.012 0.000 0.977 8 G CA 0.052 45.149 45.100 -0.004 0.000 0.641 8 G HN 1.447 nan 8.290 nan 0.000 0.533 9 A N 0.220 123.051 122.820 0.019 0.000 2.483 9 A HA 0.683 5.003 4.320 0.001 0.000 0.238 9 A C 0.917 178.580 177.584 0.131 0.000 1.070 9 A CA 1.568 53.648 52.037 0.071 0.000 0.770 9 A CB 0.270 19.311 19.000 0.068 0.000 1.008 9 A HN 1.912 nan 8.150 nan 0.000 0.497 10 T N -1.802 112.862 114.554 0.183 0.000 2.887 10 T HA 0.513 4.863 4.350 0.001 0.000 0.292 10 T C 1.134 175.952 174.700 0.197 0.000 1.087 10 T CA 0.039 62.230 62.100 0.151 0.000 1.009 10 T CB 1.065 69.999 68.868 0.109 0.000 1.203 10 T HN 1.207 nan 8.240 nan 0.000 0.518 11 S N 0.758 116.538 115.700 0.134 0.000 2.400 11 S HA -0.135 4.336 4.470 0.001 0.000 0.232 11 S C 1.985 176.691 174.600 0.178 0.000 1.025 11 S CA 1.444 59.728 58.200 0.140 0.000 0.993 11 S CB -1.128 62.113 63.200 0.069 0.000 0.808 11 S HN 0.639 nan 8.310 nan 0.000 0.478 12 S N 2.284 118.069 115.700 0.142 0.000 2.371 12 S HA -0.065 4.406 4.470 0.001 0.000 0.224 12 S C 2.370 177.070 174.600 0.167 0.000 1.029 12 S CA 1.263 59.538 58.200 0.125 0.000 0.978 12 S CB -0.574 62.680 63.200 0.090 0.000 0.833 12 S HN 0.889 nan 8.310 nan 0.000 0.466 13 S N 0.593 116.431 115.700 0.230 0.000 2.423 13 S HA -0.096 4.374 4.470 0.001 0.000 0.231 13 S C 1.722 176.581 174.600 0.431 0.000 1.014 13 S CA 0.665 59.048 58.200 0.305 0.000 0.965 13 S CB -0.669 62.716 63.200 0.308 0.000 0.785 13 S HN 0.564 nan 8.310 nan 0.000 0.495 14 Y N 2.836 123.292 120.300 0.260 0.000 2.200 14 Y HA 0.157 4.707 4.550 0.000 0.000 0.290 14 Y C 2.475 178.361 175.900 -0.024 0.000 1.137 14 Y CA 0.936 59.018 58.100 -0.030 0.000 1.163 14 Y CB -1.050 37.381 38.460 -0.049 0.000 0.988 14 Y HN 0.277 nan 8.280 nan 0.000 0.518 15 G N -0.325 108.487 108.800 0.020 0.000 2.446 15 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 15 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 15 G C 1.763 176.599 174.900 -0.107 0.000 1.168 15 G CA 1.515 46.563 45.100 -0.086 0.000 0.771 15 G HN 0.358 nan 8.290 nan 0.000 0.551 16 V N 0.602 120.520 119.914 0.006 0.000 2.332 16 V HA -0.175 3.945 4.120 0.001 0.000 0.248 16 V C 2.325 178.428 176.094 0.015 0.000 1.055 16 V CA 2.044 64.362 62.300 0.031 0.000 1.038 16 V CB -0.655 31.228 31.823 0.101 0.000 0.651 16 V HN 0.489 nan 8.190 nan 0.000 0.450 17 F N 0.307 120.178 119.950 -0.132 0.000 2.095 17 F HA -0.220 4.307 4.527 0.001 0.000 0.298 17 F C 2.238 177.870 175.800 -0.281 0.000 1.104 17 F CA 1.829 59.719 58.000 -0.183 0.000 1.232 17 F CB -0.093 38.706 39.000 -0.334 0.000 0.987 17 F HN 0.045 nan 8.300 nan 0.000 0.475 18 I N 0.587 120.625 120.570 -0.887 0.000 2.286 18 I HA -0.232 3.939 4.170 0.001 0.000 0.248 18 I C 2.495 178.332 176.117 -0.467 0.000 1.115 18 I CA 1.285 62.060 61.300 -0.875 0.000 1.392 18 I CB -1.714 35.820 38.000 -0.777 0.000 1.065 18 I HN 0.205 nan 8.210 nan 0.000 0.418 19 S N 0.929 116.453 115.700 -0.292 0.000 2.368 19 S HA -0.173 4.297 4.470 0.001 0.000 0.225 19 S C 1.757 176.272 174.600 -0.141 0.000 1.030 19 S CA 1.463 59.562 58.200 -0.167 0.000 0.999 19 S CB -0.562 62.583 63.200 -0.091 0.000 0.844 19 S HN 0.541 nan 8.310 nan 0.000 0.459 20 N N 0.987 119.612 118.700 -0.125 0.000 2.120 20 N HA -0.082 4.659 4.740 0.001 0.000 0.188 20 N C 1.747 177.200 175.510 -0.094 0.000 1.024 20 N CA 0.952 53.966 53.050 -0.059 0.000 0.852 20 N CB -0.224 38.282 38.487 0.032 0.000 1.003 20 N HN 0.161 nan 8.380 nan 0.000 0.424 21 L N 2.020 123.110 121.223 -0.221 0.000 2.012 21 L HA -0.140 4.200 4.340 0.001 0.000 0.210 21 L C 2.034 178.807 176.870 -0.161 0.000 1.073 21 L CA 1.586 56.292 54.840 -0.222 0.000 0.748 21 L CB -0.451 41.338 42.059 -0.449 0.000 0.891 21 L HN 0.031 nan 8.230 nan 0.000 0.431 22 R N -0.328 120.063 120.500 -0.182 0.000 2.103 22 R HA -0.191 4.149 4.340 0.001 0.000 0.242 22 R C 2.276 178.533 176.300 -0.071 0.000 1.142 22 R CA 1.883 57.911 56.100 -0.120 0.000 0.960 22 R CB -0.439 29.789 30.300 -0.120 0.000 0.858 22 R HN 0.386 nan 8.270 nan 0.000 0.439 23 K N 0.145 120.507 120.400 -0.063 0.000 2.280 23 K HA -0.044 4.276 4.320 0.001 0.000 0.202 23 K C 1.899 178.487 176.600 -0.020 0.000 1.047 23 K CA 1.053 57.320 56.287 -0.033 0.000 0.942 23 K CB 0.020 32.505 32.500 -0.025 0.000 0.739 23 K HN 0.179 nan 8.250 nan 0.000 0.457 24 A N 0.948 123.755 122.820 -0.022 0.000 2.168 24 A HA 0.030 4.350 4.320 0.001 0.000 0.215 24 A C 0.762 178.340 177.584 -0.009 0.000 1.152 24 A CA 0.419 52.453 52.037 -0.006 0.000 0.716 24 A CB -0.182 18.821 19.000 0.005 0.000 0.794 24 A HN 0.110 nan 8.150 nan 0.000 0.465 25 L N 1.286 122.499 121.223 -0.017 0.000 2.264 25 L HA 0.339 4.679 4.340 0.001 0.000 0.289 25 L C -2.499 174.365 176.870 -0.010 0.000 1.044 25 L CA -2.091 52.742 54.840 -0.012 0.000 0.807 25 L CB 1.063 43.117 42.059 -0.009 0.000 1.192 25 L HN -0.000 nan 8.230 nan 0.000 0.425 26 P HA 0.143 nan 4.420 nan 0.000 0.271 26 P C -1.181 176.112 177.300 -0.011 0.000 1.218 26 P CA -0.341 62.749 63.100 -0.016 0.000 0.780 26 P CB 0.527 32.211 31.700 -0.027 0.000 0.901 27 N N 0.564 119.257 118.700 -0.012 0.000 2.371 27 N HA 0.128 4.869 4.740 0.001 0.000 0.280 27 N C -0.277 175.225 175.510 -0.015 0.000 1.084 27 N CA -0.583 52.461 53.050 -0.010 0.000 0.892 27 N CB 1.780 40.265 38.487 -0.004 0.000 1.653 27 N HN 0.220 nan 8.380 nan 0.000 0.480 28 E N 0.405 120.594 120.200 -0.018 0.000 2.190 28 E HA 0.064 4.414 4.350 0.001 0.000 0.191 28 E C 0.012 176.599 176.600 -0.020 0.000 0.978 28 E CA 0.738 57.127 56.400 -0.019 0.000 0.839 28 E CB 0.377 30.063 29.700 -0.022 0.000 0.787 28 E HN 0.593 nan 8.360 nan 0.000 0.473 29 R N 0.239 120.726 120.500 -0.022 0.000 2.888 29 R HA 0.592 4.933 4.340 0.001 0.000 0.266 29 R C -0.779 175.508 176.300 -0.021 0.000 1.020 29 R CA -0.908 55.176 56.100 -0.027 0.000 0.963 29 R CB 1.402 31.680 30.300 -0.037 0.000 1.197 29 R HN -0.242 nan 8.270 nan 0.000 0.481 30 K N 1.043 121.427 120.400 -0.028 0.000 2.259 30 K HA 0.498 4.818 4.320 0.001 0.000 0.252 30 K C -0.990 175.579 176.600 -0.053 0.000 0.936 30 K CA -0.657 55.618 56.287 -0.020 0.000 0.810 30 K CB 1.960 34.454 32.500 -0.011 0.000 1.143 30 K HN 0.335 nan 8.250 nan 0.000 0.427 31 L N 3.586 124.790 121.223 -0.031 0.000 2.356 31 L HA 0.360 4.701 4.340 0.001 0.000 0.277 31 L C -0.715 176.166 176.870 0.020 0.000 0.996 31 L CA -0.810 53.960 54.840 -0.116 0.000 0.822 31 L CB 0.874 42.923 42.059 -0.018 0.000 1.256 31 L HN 0.690 nan 8.230 nan 0.000 0.413 32 Y N 1.793 122.106 120.300 0.022 0.000 3.225 32 Y HA -0.325 4.226 4.550 0.002 0.000 0.211 32 Y C 0.896 176.811 175.900 0.026 0.000 1.223 32 Y CA 0.885 59.002 58.100 0.028 0.000 1.284 32 Y CB -1.665 36.821 38.460 0.042 0.000 1.367 32 Y HN 0.843 nan 8.280 nan 0.000 0.566 33 D N -0.962 119.489 120.400 0.084 0.000 3.041 33 D HA -0.216 4.425 4.640 0.001 0.000 0.220 33 D C -0.555 175.787 176.300 0.069 0.000 1.157 33 D CA 1.430 55.468 54.000 0.064 0.000 0.876 33 D CB -1.003 39.838 40.800 0.069 0.000 1.107 33 D HN 0.598 nan 8.370 nan 0.000 0.422 34 I N -0.011 120.609 120.570 0.084 0.000 2.406 34 I HA 0.385 4.555 4.170 0.001 0.000 0.290 34 I C -2.133 174.013 176.117 0.049 0.000 0.999 34 I CA -2.195 59.150 61.300 0.074 0.000 1.124 34 I CB 1.974 40.036 38.000 0.104 0.000 1.289 34 I HN -0.232 nan 8.210 nan 0.000 0.441 35 P HA -0.023 nan 4.420 nan 0.000 0.262 35 P C -0.767 176.552 177.300 0.032 0.000 1.182 35 P CA -0.151 62.963 63.100 0.024 0.000 0.761 35 P CB 0.429 32.140 31.700 0.019 0.000 0.795 36 L N 5.532 126.764 121.223 0.014 0.000 2.260 36 L HA 0.276 4.616 4.340 0.001 0.000 0.289 36 L C -0.617 176.256 176.870 0.004 0.000 1.057 36 L CA -0.185 54.657 54.840 0.004 0.000 0.811 36 L CB -0.125 41.926 42.059 -0.014 0.000 1.184 36 L HN 0.222 nan 8.230 nan 0.000 0.429 37 L N 4.917 126.149 121.223 0.016 0.000 2.464 37 L HA 0.347 4.687 4.340 0.001 0.000 0.264 37 L C 0.728 177.593 176.870 -0.008 0.000 1.199 37 L CA -0.715 54.138 54.840 0.022 0.000 0.818 37 L CB 0.131 42.231 42.059 0.070 0.000 1.102 37 L HN 0.570 nan 8.230 nan 0.000 0.473 38 R N 0.687 121.179 120.500 -0.013 0.000 2.594 38 R HA 0.046 4.386 4.340 0.001 0.000 0.272 38 R C 1.209 177.487 176.300 -0.036 0.000 1.074 38 R CA 0.243 56.326 56.100 -0.030 0.000 1.105 38 R CB 0.615 30.891 30.300 -0.039 0.000 1.008 38 R HN 0.822 nan 8.270 nan 0.000 0.472 39 S N -0.104 115.570 115.700 -0.043 0.000 2.395 39 S HA -0.044 4.427 4.470 0.001 0.000 0.225 39 S C 0.878 175.447 174.600 -0.052 0.000 1.027 39 S CA 0.424 58.596 58.200 -0.048 0.000 0.965 39 S CB 0.229 63.400 63.200 -0.047 0.000 0.812 39 S HN 0.554 nan 8.310 nan 0.000 0.482 40 S N -0.485 115.182 115.700 -0.056 0.000 2.543 40 S HA 0.690 5.160 4.470 0.001 0.000 0.271 40 S C -1.671 172.881 174.600 -0.081 0.000 1.148 40 S CA -0.908 57.252 58.200 -0.067 0.000 0.914 40 S CB 1.074 64.240 63.200 -0.056 0.000 1.096 40 S HN 0.397 nan 8.310 nan 0.000 0.471 41 L N 3.766 124.920 121.223 -0.114 0.000 2.422 41 L HA 0.579 4.919 4.340 0.001 0.000 0.264 41 L C -2.373 174.399 176.870 -0.164 0.000 0.984 41 L CA -2.342 52.417 54.840 -0.136 0.000 0.819 41 L CB 2.471 44.430 42.059 -0.166 0.000 1.330 41 L HN 0.485 nan 8.230 nan 0.000 0.410 42 P HA -0.001 nan 4.420 nan 0.000 0.267 42 P C 0.716 177.861 177.300 -0.258 0.000 1.201 42 P CA 0.076 63.093 63.100 -0.138 0.000 0.775 42 P CB 0.682 32.332 31.700 -0.084 0.000 0.854 43 G N 1.111 109.719 108.800 -0.320 0.000 2.469 43 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 43 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 43 G C 1.479 176.002 174.900 -0.629 0.000 1.136 43 G CA 1.124 45.746 45.100 -0.796 0.000 0.759 43 G HN 0.601 nan 8.290 nan 0.000 0.562 44 S N -0.557 115.006 115.700 -0.228 0.000 2.515 44 S HA 0.019 4.490 4.470 0.001 0.000 0.231 44 S C 1.942 176.495 174.600 -0.079 0.000 0.987 44 S CA 1.134 59.305 58.200 -0.047 0.000 0.936 44 S CB -0.019 63.207 63.200 0.043 0.000 0.766 44 S HN 0.554 nan 8.310 nan 0.000 0.528 45 Q N -0.210 119.497 119.800 -0.156 0.000 2.319 45 Q HA 0.300 4.641 4.340 0.001 0.000 0.209 45 Q C 1.985 177.848 176.000 -0.229 0.000 0.884 45 Q CA -0.149 55.570 55.803 -0.139 0.000 0.938 45 Q CB 0.179 28.851 28.738 -0.110 0.000 1.098 45 Q HN 0.515 nan 8.270 nan 0.000 0.517 46 R N -0.193 120.044 120.500 -0.438 0.000 2.246 46 R HA 0.060 4.400 4.340 0.001 0.000 0.199 46 R C -0.469 175.355 176.300 -0.794 0.000 0.984 46 R CA 0.437 56.126 56.100 -0.684 0.000 1.015 46 R CB 0.557 30.249 30.300 -1.013 0.000 0.930 46 R HN 0.019 nan 8.270 nan 0.000 0.475 47 Y N -0.938 119.316 120.300 -0.076 0.000 2.524 47 Y HA 0.660 5.210 4.550 0.000 0.000 0.344 47 Y C -0.114 175.774 175.900 -0.021 0.000 1.012 47 Y CA -1.206 56.871 58.100 -0.039 0.000 1.068 47 Y CB 2.017 40.448 38.460 -0.048 0.000 1.249 47 Y HN -0.087 nan 8.280 nan 0.000 0.468 48 A N 2.401 125.317 122.820 0.159 0.000 2.498 48 A HA 0.865 5.186 4.320 0.001 0.000 0.298 48 A C -1.776 175.849 177.584 0.067 0.000 1.075 48 A CA -0.841 51.250 52.037 0.091 0.000 0.714 48 A CB 1.310 20.346 19.000 0.061 0.000 1.299 48 A HN 0.716 nan 8.150 nan 0.000 0.407 49 L N 1.588 122.822 121.223 0.017 0.000 2.317 49 L HA 0.542 4.883 4.340 0.001 0.000 0.281 49 L C -0.830 175.926 176.870 -0.189 0.000 1.024 49 L CA -0.390 54.398 54.840 -0.087 0.000 0.810 49 L CB 1.502 43.471 42.059 -0.150 0.000 1.240 49 L HN 0.561 nan 8.230 nan 0.000 0.427 50 I N 2.117 122.603 120.570 -0.139 0.000 2.330 50 I HA 0.245 4.415 4.170 0.001 0.000 0.289 50 I C -0.519 175.504 176.117 -0.157 0.000 1.001 50 I CA -0.529 60.746 61.300 -0.043 0.000 1.193 50 I CB 1.056 39.139 38.000 0.140 0.000 1.345 50 I HN 0.545 nan 8.210 nan 0.000 0.461 51 H N 6.582 125.723 119.070 0.119 0.000 2.552 51 H HA 0.544 5.101 4.556 0.001 0.000 0.311 51 H C -0.732 174.598 175.328 0.004 0.000 1.071 51 H CA -0.354 55.736 56.048 0.070 0.000 1.307 51 H CB 0.965 30.765 29.762 0.063 0.000 1.416 51 H HN 0.383 nan 8.280 nan 0.000 0.464 52 L N 3.370 124.642 121.223 0.081 0.000 2.341 52 L HA 0.452 4.793 4.340 0.001 0.000 0.278 52 L C -0.311 176.522 176.870 -0.061 0.000 1.005 52 L CA -0.584 54.242 54.840 -0.022 0.000 0.818 52 L CB 1.993 44.034 42.059 -0.030 0.000 1.259 52 L HN 0.614 nan 8.230 nan 0.000 0.418 53 T N 1.463 115.933 114.554 -0.139 0.000 2.812 53 T HA 0.315 4.666 4.350 0.001 0.000 0.282 53 T C -0.215 174.342 174.700 -0.238 0.000 0.990 53 T CA -0.842 61.155 62.100 -0.172 0.000 0.960 53 T CB 1.304 70.083 68.868 -0.148 0.000 0.948 53 T HN 0.645 nan 8.240 nan 0.000 0.438 54 N N 1.750 120.301 118.700 -0.249 0.000 2.364 54 N HA 0.134 4.875 4.740 0.001 0.000 0.264 54 N C 0.861 176.248 175.510 -0.204 0.000 1.263 54 N CA -0.583 52.287 53.050 -0.299 0.000 0.959 54 N CB 0.151 38.474 38.487 -0.274 0.000 1.204 54 N HN 0.612 nan 8.380 nan 0.000 0.550 55 Y N -1.609 118.621 120.300 -0.116 0.000 2.241 55 Y HA -0.128 4.422 4.550 0.001 0.000 0.286 55 Y C 2.014 177.859 175.900 -0.092 0.000 1.166 55 Y CA 1.068 59.109 58.100 -0.098 0.000 1.203 55 Y CB -0.126 38.292 38.460 -0.071 0.000 0.977 55 Y HN 0.660 nan 8.280 nan 0.000 0.529 56 A N -0.510 122.336 122.820 0.042 0.000 2.337 56 A HA 0.089 4.409 4.320 0.001 0.000 0.227 56 A C 0.412 177.954 177.584 -0.070 0.000 1.259 56 A CA 0.591 52.624 52.037 -0.006 0.000 0.870 56 A CB -0.399 18.598 19.000 -0.005 0.000 0.927 56 A HN 0.471 nan 8.150 nan 0.000 0.497 57 D N -0.462 119.882 120.400 -0.093 0.000 2.981 57 D HA -0.139 4.501 4.640 0.001 0.000 0.223 57 D C -0.285 175.895 176.300 -0.200 0.000 1.151 57 D CA 1.322 55.251 54.000 -0.119 0.000 0.827 57 D CB -1.465 39.291 40.800 -0.072 0.000 1.101 57 D HN 0.727 nan 8.370 nan 0.000 0.426 58 E N -0.092 119.905 120.200 -0.338 0.000 2.197 58 E HA 0.548 4.898 4.350 0.001 0.000 0.281 58 E C -0.231 176.070 176.600 -0.499 0.000 0.995 58 E CA -0.391 55.606 56.400 -0.671 0.000 0.808 58 E CB 1.440 30.400 29.700 -1.233 0.000 1.093 58 E HN 0.043 nan 8.360 nan 0.000 0.394 59 T N 3.211 117.587 114.554 -0.296 0.000 2.856 59 T HA 0.578 4.928 4.350 0.001 0.000 0.283 59 T C -0.101 174.697 174.700 0.163 0.000 1.008 59 T CA -0.691 61.383 62.100 -0.044 0.000 0.997 59 T CB 0.559 69.434 68.868 0.012 0.000 0.992 59 T HN 0.433 nan 8.240 nan 0.000 0.454 60 I N -1.237 119.411 120.570 0.130 0.000 2.846 60 I HA 0.855 5.026 4.170 0.001 0.000 0.307 60 I C -0.622 175.589 176.117 0.157 0.000 1.053 60 I CA -0.857 60.546 61.300 0.172 0.000 1.050 60 I CB 2.413 40.498 38.000 0.142 0.000 1.239 60 I HN 0.372 nan 8.210 nan 0.000 0.439 61 S N 2.702 118.494 115.700 0.153 0.000 2.473 61 S HA 0.649 5.119 4.470 0.001 0.000 0.307 61 S C -0.563 174.168 174.600 0.218 0.000 1.094 61 S CA -0.559 57.751 58.200 0.184 0.000 1.070 61 S CB 1.885 65.256 63.200 0.285 0.000 1.019 61 S HN 0.440 nan 8.310 nan 0.000 0.480 62 V N 2.861 122.891 119.914 0.193 0.000 2.409 62 V HA 0.667 4.787 4.120 0.001 0.000 0.291 62 V C 0.191 176.420 176.094 0.225 0.000 1.020 62 V CA -0.836 61.605 62.300 0.235 0.000 0.848 62 V CB 1.310 33.219 31.823 0.143 0.000 0.990 62 V HN 0.972 nan 8.190 nan 0.000 0.430 63 A N 6.909 129.884 122.820 0.259 0.000 2.328 63 A HA 0.846 5.167 4.320 0.001 0.000 0.284 63 A C -0.272 177.410 177.584 0.163 0.000 1.160 63 A CA -0.340 51.755 52.037 0.096 0.000 0.818 63 A CB 0.220 19.133 19.000 -0.145 0.000 1.087 63 A HN 0.980 nan 8.150 nan 0.000 0.504 64 I N -0.544 120.133 120.570 0.178 0.000 2.646 64 I HA 0.523 4.693 4.170 0.001 0.000 0.299 64 I C -0.796 175.505 176.117 0.307 0.000 1.036 64 I CA -0.962 60.470 61.300 0.219 0.000 1.074 64 I CB 2.124 40.209 38.000 0.141 0.000 1.258 64 I HN 0.468 nan 8.210 nan 0.000 0.430 65 D N 4.492 125.083 120.400 0.318 0.000 2.316 65 D HA 0.123 4.764 4.640 0.001 0.000 0.245 65 D C 1.039 177.403 176.300 0.106 0.000 1.171 65 D CA -0.370 53.761 54.000 0.219 0.000 0.856 65 D CB 2.021 42.970 40.800 0.248 0.000 1.090 65 D HN 0.586 nan 8.370 nan 0.000 0.476 66 V N 2.142 122.059 119.914 0.005 0.000 3.380 66 V HA -0.076 4.044 4.120 0.001 0.000 0.268 66 V C 1.853 177.956 176.094 0.015 0.000 1.168 66 V CA 1.627 63.931 62.300 0.007 0.000 1.156 66 V CB -1.153 30.654 31.823 -0.026 0.000 0.785 66 V HN 0.661 nan 8.190 nan 0.000 0.487 67 T N -0.603 113.954 114.554 0.005 0.000 3.023 67 T HA -0.059 4.291 4.350 0.001 0.000 0.266 67 T C 1.305 176.079 174.700 0.123 0.000 1.093 67 T CA 1.445 63.562 62.100 0.030 0.000 1.129 67 T CB -0.717 68.139 68.868 -0.018 0.000 0.899 67 T HN 0.860 nan 8.240 nan 0.000 0.491 68 N N -0.079 118.742 118.700 0.202 0.000 2.116 68 N HA 0.211 4.951 4.740 0.001 0.000 0.230 68 N C 0.175 175.952 175.510 0.445 0.000 1.326 68 N CA 0.214 53.507 53.050 0.406 0.000 0.867 68 N CB 1.050 39.756 38.487 0.365 0.000 1.174 68 N HN 0.204 nan 8.380 nan 0.000 0.506 69 V N -1.003 119.046 119.914 0.225 0.000 2.666 69 V HA -0.302 3.818 4.120 0.001 0.000 0.147 69 V C -0.455 175.672 176.094 0.055 0.000 0.450 69 V CA 1.126 63.468 62.300 0.069 0.000 1.232 69 V CB -3.206 28.543 31.823 -0.124 0.000 1.437 69 V HN 0.377 nan 8.190 nan 0.000 1.056 70 Y N 0.160 120.509 120.300 0.081 0.000 2.377 70 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 70 Y C 1.069 177.062 175.900 0.156 0.000 1.108 70 Y CA -0.633 57.523 58.100 0.092 0.000 1.308 70 Y CB 0.533 39.050 38.460 0.096 0.000 1.216 70 Y HN 0.265 nan 8.280 nan 0.000 0.518 71 I N 5.418 126.117 120.570 0.215 0.000 2.587 71 I HA -0.142 4.028 4.170 0.001 0.000 0.284 71 I C 0.981 177.415 176.117 0.527 0.000 1.134 71 I CA 0.248 61.747 61.300 0.332 0.000 1.410 71 I CB 0.646 38.839 38.000 0.321 0.000 1.392 71 I HN 0.720 nan 8.210 nan 0.000 0.545 72 M N 4.551 124.411 119.600 0.434 0.000 2.466 72 M HA 0.256 4.736 4.480 0.001 0.000 0.265 72 M C 0.907 177.460 176.300 0.421 0.000 1.122 72 M CA 0.444 56.041 55.300 0.496 0.000 1.157 72 M CB -0.424 32.400 32.600 0.374 0.000 1.352 72 M HN 0.805 nan 8.290 nan 0.000 0.464 73 G N -0.373 108.523 108.800 0.160 0.000 2.327 73 G HA2 0.368 4.329 3.960 0.001 0.000 0.291 73 G HA3 0.368 4.329 3.960 0.001 0.000 0.291 73 G C -2.194 172.743 174.900 0.062 0.000 1.290 73 G CA -0.598 44.420 45.100 -0.137 0.000 0.857 73 G HN 0.334 nan 8.290 nan 0.000 0.520 74 Y N -1.348 118.819 120.300 -0.222 0.000 2.638 74 Y HA 0.890 5.440 4.550 0.001 0.000 0.335 74 Y C -0.729 174.840 175.900 -0.551 0.000 1.155 74 Y CA -1.413 56.568 58.100 -0.199 0.000 1.046 74 Y CB 1.622 40.004 38.460 -0.131 0.000 1.303 74 Y HN 0.753 nan 8.280 nan 0.000 0.460 75 R N 2.041 122.103 120.500 -0.731 0.000 2.670 75 R HA 0.906 5.246 4.340 0.001 0.000 0.289 75 R C -1.808 174.357 176.300 -0.224 0.000 0.965 75 R CA -0.894 54.724 56.100 -0.805 0.000 0.899 75 R CB 1.851 31.388 30.300 -1.272 0.000 1.173 75 R HN 1.092 nan 8.270 nan 0.000 0.456 76 A N 3.126 125.834 122.820 -0.187 0.000 2.411 76 A HA 0.612 4.932 4.320 0.001 0.000 0.285 76 A C 0.412 177.841 177.584 -0.258 0.000 1.129 76 A CA 0.022 51.973 52.037 -0.143 0.000 0.736 76 A CB 1.072 19.974 19.000 -0.163 0.000 1.186 76 A HN 1.110 nan 8.150 nan 0.000 0.445 77 G N 2.106 110.794 108.800 -0.186 0.000 2.596 77 G HA2 -0.312 3.649 3.960 0.001 0.000 0.304 77 G HA3 -0.312 3.649 3.960 0.001 0.000 0.304 77 G C 0.421 175.231 174.900 -0.151 0.000 1.189 77 G CA 0.832 45.838 45.100 -0.157 0.000 0.986 77 G HN 0.654 nan 8.290 nan 0.000 0.548 78 D N 1.461 121.766 120.400 -0.158 0.000 2.349 78 D HA 0.279 4.919 4.640 0.001 0.000 0.214 78 D C 0.695 176.872 176.300 -0.205 0.000 1.063 78 D CA 1.024 54.938 54.000 -0.143 0.000 0.847 78 D CB 0.287 41.023 40.800 -0.107 0.000 0.933 78 D HN 0.326 nan 8.370 nan 0.000 0.513 79 T N 0.100 114.481 114.554 -0.288 0.000 2.829 79 T HA 0.412 4.763 4.350 0.001 0.000 0.280 79 T C 0.087 174.401 174.700 -0.643 0.000 0.999 79 T CA -0.731 61.095 62.100 -0.456 0.000 0.983 79 T CB 1.979 70.546 68.868 -0.502 0.000 0.968 79 T HN -0.081 nan 8.240 nan 0.000 0.446 80 S N 2.056 117.331 115.700 -0.709 0.000 2.549 80 S HA 0.738 5.208 4.470 0.001 0.000 0.297 80 S C -1.437 172.539 174.600 -1.040 0.000 1.115 80 S CA -0.837 56.901 58.200 -0.770 0.000 1.059 80 S CB 0.724 63.733 63.200 -0.319 0.000 1.046 80 S HN 0.601 nan 8.310 nan 0.000 0.506 81 Y N 0.748 120.518 120.300 -0.883 0.000 2.338 81 Y HA 0.619 5.169 4.550 0.001 0.000 0.333 81 Y C -0.876 174.616 175.900 -0.680 0.000 0.968 81 Y CA -0.964 56.683 58.100 -0.756 0.000 1.123 81 Y CB 1.263 39.086 38.460 -1.061 0.000 1.165 81 Y HN 0.671 nan 8.280 nan 0.000 0.452 82 F N 2.327 122.187 119.950 -0.151 0.000 2.532 82 F HA 0.514 5.041 4.527 0.000 0.000 0.321 82 F C -0.202 175.566 175.800 -0.053 0.000 1.089 82 F CA -1.242 56.714 58.000 -0.074 0.000 0.926 82 F CB 1.197 40.191 39.000 -0.010 0.000 1.168 82 F HN 0.319 nan 8.300 nan 0.000 0.459 83 F N 1.094 121.215 119.950 0.285 0.000 2.595 83 F HA -0.048 4.480 4.527 0.002 0.000 0.359 83 F C 0.918 176.804 175.800 0.143 0.000 1.147 83 F CA 0.115 58.236 58.000 0.201 0.000 1.341 83 F CB 0.307 39.453 39.000 0.243 0.000 1.104 83 F HN 0.456 nan 8.300 nan 0.000 0.603 84 N N 2.994 121.887 118.700 0.322 0.000 2.663 84 N HA 0.155 4.895 4.740 0.001 0.000 0.250 84 N C -1.283 174.322 175.510 0.159 0.000 1.129 84 N CA -0.180 52.972 53.050 0.170 0.000 0.995 84 N CB -0.052 38.495 38.487 0.100 0.000 1.324 84 N HN 0.651 nan 8.380 nan 0.000 0.512 85 E N 0.630 120.916 120.200 0.143 0.000 2.409 85 E HA 0.273 4.623 4.350 0.001 0.000 0.280 85 E C -0.348 176.297 176.600 0.075 0.000 1.079 85 E CA -0.982 55.476 56.400 0.097 0.000 0.840 85 E CB 0.202 29.958 29.700 0.094 0.000 1.309 85 E HN 0.158 nan 8.360 nan 0.000 0.447 86 A N 1.593 124.440 122.820 0.045 0.000 1.883 86 A HA -0.235 4.085 4.320 0.001 0.000 0.217 86 A C 2.184 179.795 177.584 0.044 0.000 1.186 86 A CA 2.867 54.922 52.037 0.031 0.000 0.624 86 A CB -1.239 17.772 19.000 0.018 0.000 0.822 86 A HN 0.775 nan 8.150 nan 0.000 0.444 87 S N 0.351 116.088 115.700 0.062 0.000 2.370 87 S HA -0.059 4.411 4.470 0.001 0.000 0.226 87 S C 2.061 176.737 174.600 0.128 0.000 1.033 87 S CA 1.520 59.780 58.200 0.099 0.000 1.011 87 S CB -0.758 62.502 63.200 0.099 0.000 0.852 87 S HN 0.965 nan 8.310 nan 0.000 0.457 88 A N 1.458 124.365 122.820 0.146 0.000 1.970 88 A HA 0.072 4.393 4.320 0.001 0.000 0.216 88 A C 2.359 179.884 177.584 -0.099 0.000 1.170 88 A CA 1.598 53.736 52.037 0.168 0.000 0.645 88 A CB -1.360 17.866 19.000 0.377 0.000 0.816 88 A HN 0.518 nan 8.150 nan 0.000 0.447 89 T N -0.174 114.333 114.554 -0.078 0.000 2.708 89 T HA -0.150 4.201 4.350 0.001 0.000 0.266 89 T C 1.924 176.526 174.700 -0.163 0.000 1.037 89 T CA 1.821 63.823 62.100 -0.163 0.000 1.146 89 T CB -0.186 68.639 68.868 -0.072 0.000 0.865 89 T HN 0.661 nan 8.240 nan 0.000 0.435 90 E N 1.562 121.736 120.200 -0.044 0.000 2.051 90 E HA -0.040 4.311 4.350 0.001 0.000 0.192 90 E C 2.236 178.869 176.600 0.056 0.000 0.991 90 E CA 1.428 57.858 56.400 0.050 0.000 0.799 90 E CB -0.614 29.165 29.700 0.132 0.000 0.748 90 E HN 0.406 nan 8.360 nan 0.000 0.449 91 A N 0.827 123.603 122.820 -0.074 0.000 1.940 91 A HA -0.112 4.209 4.320 0.001 0.000 0.219 91 A C 2.414 179.762 177.584 -0.394 0.000 1.176 91 A CA 2.086 53.867 52.037 -0.426 0.000 0.631 91 A CB -1.044 17.691 19.000 -0.442 0.000 0.814 91 A HN 0.412 nan 8.150 nan 0.000 0.446 92 A N -0.427 122.014 122.820 -0.632 0.000 2.121 92 A HA -0.088 4.232 4.320 0.001 0.000 0.218 92 A C 1.927 179.293 177.584 -0.364 0.000 1.154 92 A CA 1.528 53.058 52.037 -0.845 0.000 0.679 92 A CB -0.358 17.863 19.000 -1.298 0.000 0.795 92 A HN 0.594 nan 8.150 nan 0.000 0.458 93 K N -2.007 118.227 120.400 -0.277 0.000 2.432 93 K HA 0.014 4.334 4.320 0.001 0.000 0.196 93 K C 0.797 177.134 176.600 -0.439 0.000 1.038 93 K CA 0.998 57.089 56.287 -0.328 0.000 0.986 93 K CB -0.053 32.214 32.500 -0.388 0.000 0.782 93 K HN 0.686 nan 8.250 nan 0.000 0.485 94 Y N -0.353 119.865 120.300 -0.137 0.000 2.581 94 Y HA 0.066 4.617 4.550 0.001 0.000 0.271 94 Y C 0.811 176.640 175.900 -0.119 0.000 1.100 94 Y CA -0.668 57.387 58.100 -0.074 0.000 1.281 94 Y CB 0.823 39.311 38.460 0.046 0.000 1.237 94 Y HN -0.206 nan 8.280 nan 0.000 0.514 95 V N -4.312 115.542 119.914 -0.100 0.000 2.815 95 V HA 0.464 4.584 4.120 0.001 0.000 0.314 95 V C -0.247 175.774 176.094 -0.121 0.000 1.064 95 V CA -1.557 60.587 62.300 -0.261 0.000 0.952 95 V CB 1.409 32.829 31.823 -0.672 0.000 1.020 95 V HN 0.279 nan 8.190 nan 0.000 0.439 96 F N -0.042 119.971 119.950 0.104 0.000 3.074 96 F HA -0.191 4.336 4.527 0.000 0.000 0.289 96 F C 1.285 177.116 175.800 0.051 0.000 0.863 96 F CA 0.932 58.972 58.000 0.068 0.000 1.121 96 F CB -2.457 36.568 39.000 0.042 0.000 1.169 96 F HN 0.794 nan 8.300 nan 0.000 0.570 97 K N 0.373 120.871 120.400 0.163 0.000 2.148 97 K HA -0.156 4.165 4.320 0.001 0.000 0.204 97 K C 1.559 178.193 176.600 0.056 0.000 1.050 97 K CA 1.571 57.902 56.287 0.074 0.000 0.942 97 K CB -0.162 32.351 32.500 0.021 0.000 0.724 97 K HN 0.511 nan 8.250 nan 0.000 0.446 98 D N 0.332 120.771 120.400 0.066 0.000 2.328 98 D HA 0.032 4.672 4.640 0.001 0.000 0.221 98 D C 0.078 176.386 176.300 0.014 0.000 1.072 98 D CA -0.229 53.791 54.000 0.032 0.000 0.850 98 D CB -0.130 40.687 40.800 0.029 0.000 0.922 98 D HN 0.005 nan 8.370 nan 0.000 0.516 99 A N 0.669 123.501 122.820 0.021 0.000 2.540 99 A HA 0.143 4.463 4.320 0.001 0.000 0.239 99 A C 1.453 179.003 177.584 -0.058 0.000 1.061 99 A CA -0.063 51.947 52.037 -0.044 0.000 0.758 99 A CB 0.086 19.039 19.000 -0.077 0.000 0.991 99 A HN 0.227 nan 8.150 nan 0.000 0.502 100 M N 1.538 121.091 119.600 -0.079 0.000 2.156 100 M HA -0.044 4.437 4.480 0.001 0.000 0.264 100 M C 0.804 177.047 176.300 -0.095 0.000 1.067 100 M CA 1.435 56.690 55.300 -0.075 0.000 1.131 100 M CB -0.174 32.385 32.600 -0.068 0.000 1.368 100 M HN 0.676 nan 8.290 nan 0.000 0.416 101 R N 0.971 121.386 120.500 -0.142 0.000 2.514 101 R HA 0.479 4.819 4.340 0.001 0.000 0.301 101 R C -0.590 175.567 176.300 -0.239 0.000 0.962 101 R CA -0.539 55.456 56.100 -0.175 0.000 0.882 101 R CB 2.041 32.220 30.300 -0.201 0.000 1.143 101 R HN -0.020 nan 8.270 nan 0.000 0.452 102 K N 2.523 122.799 120.400 -0.206 0.000 2.413 102 K HA 0.328 4.648 4.320 0.001 0.000 0.257 102 K C -1.266 175.189 176.600 -0.243 0.000 0.946 102 K CA -0.546 55.615 56.287 -0.209 0.000 0.823 102 K CB 1.769 34.230 32.500 -0.065 0.000 1.109 102 K HN 0.302 nan 8.250 nan 0.000 0.427 103 V N 3.336 123.013 119.914 -0.395 0.000 2.435 103 V HA 0.289 4.409 4.120 0.001 0.000 0.290 103 V C -0.268 175.718 176.094 -0.181 0.000 1.030 103 V CA -0.596 61.504 62.300 -0.333 0.000 0.881 103 V CB 1.810 33.311 31.823 -0.536 0.000 0.983 103 V HN 0.804 nan 8.190 nan 0.000 0.445 104 T N 6.725 121.226 114.554 -0.089 0.000 2.733 104 T HA 0.518 4.869 4.350 0.001 0.000 0.294 104 T C 0.073 174.733 174.700 -0.066 0.000 0.956 104 T CA -0.266 61.819 62.100 -0.025 0.000 0.987 104 T CB 0.392 69.257 68.868 -0.005 0.000 0.920 104 T HN 0.345 nan 8.240 nan 0.000 0.470 105 L N 5.569 126.732 121.223 -0.100 0.000 2.483 105 L HA 0.197 4.537 4.340 0.001 0.000 0.275 105 L C -1.076 175.607 176.870 -0.312 0.000 1.220 105 L CA -1.498 53.185 54.840 -0.261 0.000 0.833 105 L CB 0.208 42.024 42.059 -0.404 0.000 1.102 105 L HN 0.422 nan 8.230 nan 0.000 0.490 106 P HA 0.055 nan 4.420 nan 0.000 0.253 106 P C -1.368 175.892 177.300 -0.067 0.000 1.508 106 P CA 0.353 63.350 63.100 -0.171 0.000 0.883 106 P CB -0.259 31.433 31.700 -0.013 0.000 1.519 107 Y N -3.405 117.029 120.300 0.223 0.000 2.624 107 Y HA 0.530 5.080 4.550 0.001 0.000 0.334 107 Y C 0.249 176.306 175.900 0.263 0.000 1.155 107 Y CA -1.925 56.298 58.100 0.206 0.000 1.046 107 Y CB -0.071 38.509 38.460 0.201 0.000 1.316 107 Y HN -0.162 nan 8.280 nan 0.000 0.457 108 S N -0.283 115.619 115.700 0.336 0.000 2.617 108 S HA 0.466 4.936 4.470 0.001 0.000 0.259 108 S C 0.920 175.415 174.600 -0.174 0.000 1.301 108 S CA -0.101 58.181 58.200 0.136 0.000 0.984 108 S CB 0.770 63.995 63.200 0.042 0.000 0.954 108 S HN 1.479 nan 8.310 nan 0.000 0.572 109 G N 0.464 108.737 108.800 -0.878 0.000 3.440 109 G HA2 0.093 4.054 3.960 0.001 0.000 0.263 109 G HA3 0.093 4.054 3.960 0.001 0.000 0.263 109 G C 0.329 174.929 174.900 -0.500 0.000 1.236 109 G CA -0.546 43.705 45.100 -1.416 0.000 0.927 109 G HN 0.760 nan 8.290 nan 0.000 0.530 110 N N 0.035 118.595 118.700 -0.233 0.000 2.514 110 N HA 0.049 4.789 4.740 0.001 0.000 0.277 110 N C 0.660 176.145 175.510 -0.042 0.000 1.126 110 N CA -0.462 52.529 53.050 -0.098 0.000 0.978 110 N CB 0.801 39.279 38.487 -0.015 0.000 1.106 110 N HN 0.043 nan 8.380 nan 0.000 0.461 111 Y N 1.908 122.212 120.300 0.007 0.000 2.207 111 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 111 Y C 2.058 177.950 175.900 -0.013 0.000 1.156 111 Y CA 1.088 59.183 58.100 -0.007 0.000 1.182 111 Y CB 0.031 38.498 38.460 0.011 0.000 0.979 111 Y HN 0.622 nan 8.280 nan 0.000 0.521 112 E N -0.403 119.896 120.200 0.164 0.000 2.106 112 E HA -0.166 4.185 4.350 0.001 0.000 0.192 112 E C 2.314 178.950 176.600 0.059 0.000 0.984 112 E CA 0.750 57.206 56.400 0.093 0.000 0.806 112 E CB -0.218 29.528 29.700 0.077 0.000 0.750 112 E HN 0.258 nan 8.360 nan 0.000 0.458 113 R N 0.844 121.376 120.500 0.054 0.000 2.073 113 R HA -0.021 4.319 4.340 0.001 0.000 0.234 113 R C 2.543 178.818 176.300 -0.041 0.000 1.134 113 R CA 0.791 56.916 56.100 0.041 0.000 0.952 113 R CB -0.836 29.511 30.300 0.079 0.000 0.850 113 R HN 0.157 nan 8.270 nan 0.000 0.433 114 L N 0.141 121.319 121.223 -0.075 0.000 2.012 114 L HA -0.261 4.079 4.340 0.001 0.000 0.210 114 L C 2.400 179.214 176.870 -0.093 0.000 1.073 114 L CA 1.622 56.364 54.840 -0.163 0.000 0.748 114 L CB -0.449 41.591 42.059 -0.031 0.000 0.891 114 L HN 0.292 nan 8.230 nan 0.000 0.431 115 Q N -0.900 118.893 119.800 -0.011 0.000 2.079 115 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 115 Q C 2.202 178.190 176.000 -0.021 0.000 0.974 115 Q CA 1.957 57.750 55.803 -0.017 0.000 0.840 115 Q CB -0.219 28.514 28.738 -0.007 0.000 0.898 115 Q HN 0.446 nan 8.270 nan 0.000 0.430 116 T N 0.861 115.410 114.554 -0.009 0.000 2.684 116 T HA -0.220 4.130 4.350 0.001 0.000 0.267 116 T C 1.891 176.591 174.700 -0.001 0.000 1.036 116 T CA 1.400 63.503 62.100 0.005 0.000 1.148 116 T CB -0.359 68.525 68.868 0.026 0.000 0.863 116 T HN 0.427 nan 8.240 nan 0.000 0.436 117 A N 1.072 123.872 122.820 -0.034 0.000 1.933 117 A HA 0.205 4.525 4.320 0.001 0.000 0.218 117 A C 2.497 180.061 177.584 -0.033 0.000 1.175 117 A CA 1.739 53.755 52.037 -0.035 0.000 0.628 117 A CB -0.802 18.075 19.000 -0.205 0.000 0.814 117 A HN 0.519 nan 8.150 nan 0.000 0.444 118 A N -1.928 120.858 122.820 -0.057 0.000 2.123 118 A HA 0.397 4.717 4.320 0.001 0.000 0.214 118 A C 1.910 179.482 177.584 -0.020 0.000 1.152 118 A CA 1.275 53.290 52.037 -0.037 0.000 0.728 118 A CB -0.851 18.122 19.000 -0.044 0.000 0.814 118 A HN 1.882 nan 8.150 nan 0.000 0.464 119 G N -0.872 107.920 108.800 -0.014 0.000 2.160 119 G HA2 -0.253 3.708 3.960 0.001 0.000 0.251 119 G HA3 -0.253 3.708 3.960 0.001 0.000 0.251 119 G C 0.007 174.897 174.900 -0.015 0.000 1.008 119 G CA 0.787 45.881 45.100 -0.009 0.000 0.724 119 G HN 0.646 nan 8.290 nan 0.000 0.514 120 K N -0.507 119.879 120.400 -0.023 0.000 2.557 120 K HA 0.514 4.834 4.320 0.001 0.000 0.261 120 K C 0.341 176.917 176.600 -0.040 0.000 0.932 120 K CA -0.860 55.408 56.287 -0.031 0.000 0.829 120 K CB 2.089 34.568 32.500 -0.035 0.000 1.358 120 K HN 0.409 nan 8.250 nan 0.000 0.430 121 I N -1.239 119.303 120.570 -0.047 0.000 2.713 121 I HA 0.294 4.464 4.170 0.001 0.000 0.300 121 I C 1.140 177.203 176.117 -0.090 0.000 1.009 121 I CA -0.603 60.659 61.300 -0.064 0.000 1.305 121 I CB 0.987 38.952 38.000 -0.057 0.000 1.430 121 I HN 0.558 nan 8.210 nan 0.000 0.546 122 R N 1.906 122.327 120.500 -0.132 0.000 2.103 122 R HA -0.171 4.170 4.340 0.001 0.000 0.242 122 R C 1.781 177.996 176.300 -0.141 0.000 1.142 122 R CA 2.272 58.272 56.100 -0.167 0.000 0.960 122 R CB -0.362 29.778 30.300 -0.266 0.000 0.858 122 R HN 0.744 nan 8.270 nan 0.000 0.439 123 E N -0.062 120.068 120.200 -0.116 0.000 2.331 123 E HA -0.163 4.188 4.350 0.001 0.000 0.199 123 E C 0.735 177.281 176.600 -0.090 0.000 1.008 123 E CA 0.969 57.312 56.400 -0.095 0.000 0.843 123 E CB -0.093 29.568 29.700 -0.066 0.000 0.761 123 E HN 0.493 nan 8.360 nan 0.000 0.507 124 N N -0.109 118.540 118.700 -0.084 0.000 2.230 124 N HA 0.162 4.902 4.740 0.001 0.000 0.202 124 N C -0.396 175.065 175.510 -0.082 0.000 1.119 124 N CA -0.193 52.814 53.050 -0.071 0.000 0.851 124 N CB 0.762 39.219 38.487 -0.051 0.000 0.990 124 N HN -0.021 nan 8.380 nan 0.000 0.497 125 I N 1.901 122.407 120.570 -0.106 0.000 2.312 125 I HA 0.304 4.475 4.170 0.001 0.000 0.290 125 I C -2.334 173.691 176.117 -0.155 0.000 1.008 125 I CA -2.287 58.948 61.300 -0.108 0.000 1.226 125 I CB 1.269 39.213 38.000 -0.094 0.000 1.371 125 I HN -0.298 nan 8.210 nan 0.000 0.468 126 P HA 0.162 nan 4.420 nan 0.000 0.266 126 P C -0.645 176.521 177.300 -0.223 0.000 1.195 126 P CA 0.261 63.250 63.100 -0.185 0.000 0.768 126 P CB 0.620 32.260 31.700 -0.101 0.000 0.838 127 L N 1.469 122.461 121.223 -0.384 0.000 2.211 127 L HA 0.883 5.224 4.340 0.001 0.000 0.259 127 L C 0.752 177.565 176.870 -0.095 0.000 1.031 127 L CA -0.740 53.910 54.840 -0.317 0.000 0.877 127 L CB 1.436 43.199 42.059 -0.493 0.000 1.457 127 L HN 0.647 nan 8.230 nan 0.000 0.466 128 G N -0.751 108.100 108.800 0.086 0.000 2.555 128 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 128 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 128 G C 0.009 174.916 174.900 0.011 0.000 1.275 128 G CA -0.441 44.740 45.100 0.135 0.000 0.871 128 G HN 0.521 nan 8.290 nan 0.000 0.603 129 L N 0.345 121.561 121.223 -0.013 0.000 2.012 129 L HA -0.068 4.272 4.340 0.001 0.000 0.210 129 L C 0.085 176.975 176.870 0.033 0.000 1.073 129 L CA 2.343 57.191 54.840 0.013 0.000 0.748 129 L CB -1.285 40.814 42.059 0.067 0.000 0.891 129 L HN 0.453 nan 8.230 nan 0.000 0.431 130 P HA -0.113 nan 4.420 nan 0.000 0.220 130 P C 1.390 178.705 177.300 0.024 0.000 1.148 130 P CA 1.478 64.650 63.100 0.120 0.000 0.803 130 P CB 0.019 31.816 31.700 0.161 0.000 0.782 131 A N -0.595 122.229 122.820 0.006 0.000 1.969 131 A HA -0.136 4.185 4.320 0.001 0.000 0.218 131 A C 2.057 179.615 177.584 -0.043 0.000 1.169 131 A CA 1.175 53.198 52.037 -0.023 0.000 0.635 131 A CB -1.527 17.448 19.000 -0.041 0.000 0.810 131 A HN 0.160 nan 8.150 nan 0.000 0.445 132 L N 0.436 121.633 121.223 -0.044 0.000 2.109 132 L HA -0.098 4.242 4.340 0.001 0.000 0.207 132 L C 1.908 178.711 176.870 -0.111 0.000 1.086 132 L CA 2.662 57.476 54.840 -0.043 0.000 0.760 132 L CB -0.689 41.381 42.059 0.017 0.000 0.910 132 L HN 0.534 nan 8.230 nan 0.000 0.437 133 D N -1.177 119.099 120.400 -0.207 0.000 2.106 133 D HA -0.221 4.420 4.640 0.001 0.000 0.191 133 D C 1.993 178.191 176.300 -0.171 0.000 0.997 133 D CA 1.884 55.677 54.000 -0.346 0.000 0.834 133 D CB -0.047 40.327 40.800 -0.710 0.000 0.956 133 D HN 0.382 nan 8.370 nan 0.000 0.448 134 S N -0.250 115.398 115.700 -0.087 0.000 2.382 134 S HA -0.128 4.342 4.470 0.001 0.000 0.228 134 S C 2.110 176.686 174.600 -0.040 0.000 1.027 134 S CA 0.974 59.152 58.200 -0.036 0.000 0.991 134 S CB -0.507 62.687 63.200 -0.011 0.000 0.823 134 S HN 0.507 nan 8.310 nan 0.000 0.469 135 A N 1.527 124.312 122.820 -0.058 0.000 1.902 135 A HA -0.034 4.286 4.320 0.001 0.000 0.217 135 A C 2.069 179.597 177.584 -0.093 0.000 1.181 135 A CA 1.135 53.131 52.037 -0.067 0.000 0.623 135 A CB -0.689 18.272 19.000 -0.064 0.000 0.818 135 A HN 0.469 nan 8.150 nan 0.000 0.443 136 I N -0.417 120.092 120.570 -0.102 0.000 2.127 136 I HA -0.256 3.914 4.170 0.001 0.000 0.241 136 I C 2.660 178.740 176.117 -0.060 0.000 1.075 136 I CA 1.867 63.099 61.300 -0.113 0.000 1.334 136 I CB -0.732 37.184 38.000 -0.141 0.000 1.040 136 I HN 0.263 nan 8.210 nan 0.000 0.405 137 T N -0.122 114.412 114.554 -0.033 0.000 2.665 137 T HA -0.214 4.136 4.350 0.001 0.000 0.268 137 T C 1.907 176.719 174.700 0.186 0.000 1.035 137 T CA 2.189 64.345 62.100 0.093 0.000 1.151 137 T CB -0.496 68.437 68.868 0.107 0.000 0.862 137 T HN 0.368 nan 8.240 nan 0.000 0.438 138 T N 2.133 116.738 114.554 0.084 0.000 2.720 138 T HA 0.023 4.374 4.350 0.001 0.000 0.268 138 T C 1.935 176.661 174.700 0.043 0.000 1.037 138 T CA 0.955 63.095 62.100 0.065 0.000 1.144 138 T CB -0.397 68.471 68.868 0.000 0.000 0.864 138 T HN 0.268 nan 8.240 nan 0.000 0.444 139 L N -0.474 120.724 121.223 -0.041 0.000 2.179 139 L HA 0.111 4.451 4.340 0.001 0.000 0.208 139 L C 2.164 179.051 176.870 0.030 0.000 1.096 139 L CA 0.783 55.555 54.840 -0.113 0.000 0.779 139 L CB -0.444 41.271 42.059 -0.574 0.000 0.922 139 L HN 0.212 nan 8.230 nan 0.000 0.443 140 F N 0.057 119.915 119.950 -0.153 0.000 2.186 140 F HA -0.183 4.344 4.527 0.000 0.000 0.299 140 F C 0.860 176.434 175.800 -0.375 0.000 1.090 140 F CA 1.014 58.857 58.000 -0.262 0.000 1.307 140 F CB 0.094 38.843 39.000 -0.419 0.000 1.019 140 F HN -0.047 nan 8.300 nan 0.000 0.489 141 Y N 0.366 120.790 120.300 0.207 0.000 2.827 141 Y HA 0.151 4.701 4.550 0.001 0.000 0.373 141 Y C -0.454 175.501 175.900 0.092 0.000 1.198 141 Y CA -1.509 56.660 58.100 0.115 0.000 1.589 141 Y CB -1.396 37.147 38.460 0.138 0.000 1.682 141 Y HN 0.025 nan 8.280 nan 0.000 0.506 142 Y N 2.595 122.914 120.300 0.031 0.000 2.895 142 Y HA -0.093 4.457 4.550 0.000 0.000 0.334 142 Y C 0.228 176.158 175.900 0.050 0.000 1.261 142 Y CA 0.588 58.671 58.100 -0.027 0.000 1.560 142 Y CB 0.357 38.715 38.460 -0.169 0.000 1.253 142 Y HN 0.522 nan 8.280 nan 0.000 0.582 143 N N 4.960 123.302 118.700 -0.597 0.000 2.533 143 N HA 0.306 5.046 4.740 0.001 0.000 0.289 143 N C 0.087 175.166 175.510 -0.718 0.000 1.103 143 N CA 0.225 52.995 53.050 -0.468 0.000 0.877 143 N CB 1.621 40.001 38.487 -0.178 0.000 1.419 143 N HN 0.888 nan 8.380 nan 0.000 0.517 144 A N 4.073 126.495 122.820 -0.662 0.000 1.927 144 A HA -0.268 4.052 4.320 0.001 0.000 0.220 144 A C 1.451 178.946 177.584 -0.147 0.000 1.185 144 A CA 2.053 53.859 52.037 -0.386 0.000 0.639 144 A CB -0.625 18.354 19.000 -0.035 0.000 0.820 144 A HN 0.856 nan 8.150 nan 0.000 0.451 145 N N 0.021 118.656 118.700 -0.109 0.000 2.494 145 N HA -0.040 4.701 4.740 0.001 0.000 0.182 145 N C 1.356 176.838 175.510 -0.046 0.000 1.076 145 N CA 1.225 54.252 53.050 -0.039 0.000 0.908 145 N CB -0.017 38.453 38.487 -0.029 0.000 0.967 145 N HN 0.614 nan 8.380 nan 0.000 0.449 146 S N -1.437 114.208 115.700 -0.092 0.000 2.526 146 S HA 0.427 4.897 4.470 0.001 0.000 0.220 146 S C 1.729 176.298 174.600 -0.053 0.000 1.017 146 S CA -0.113 58.047 58.200 -0.066 0.000 0.930 146 S CB 0.184 63.343 63.200 -0.068 0.000 0.856 146 S HN 0.246 nan 8.310 nan 0.000 0.497 147 A N 1.981 124.765 122.820 -0.060 0.000 1.929 147 A HA 0.469 4.789 4.320 0.001 0.000 0.216 147 A C 2.403 180.051 177.584 0.108 0.000 1.176 147 A CA 1.330 53.384 52.037 0.029 0.000 0.628 147 A CB -1.232 17.829 19.000 0.102 0.000 0.816 147 A HN 0.800 nan 8.150 nan 0.000 0.444 148 A N -0.750 122.121 122.820 0.084 0.000 1.898 148 A HA -0.091 4.230 4.320 0.001 0.000 0.216 148 A C 2.473 180.051 177.584 -0.009 0.000 1.181 148 A CA 2.078 54.094 52.037 -0.035 0.000 0.620 148 A CB -0.933 17.921 19.000 -0.244 0.000 0.819 148 A HN 0.532 nan 8.150 nan 0.000 0.442 149 S N -0.405 115.287 115.700 -0.014 0.000 2.368 149 S HA -0.045 4.426 4.470 0.001 0.000 0.225 149 S C 2.179 176.777 174.600 -0.004 0.000 1.030 149 S CA 1.563 59.754 58.200 -0.015 0.000 0.999 149 S CB -0.468 62.716 63.200 -0.026 0.000 0.844 149 S HN 0.807 nan 8.310 nan 0.000 0.459 150 A N 1.124 123.939 122.820 -0.008 0.000 1.933 150 A HA 0.064 4.384 4.320 0.001 0.000 0.218 150 A C 2.170 179.748 177.584 -0.009 0.000 1.175 150 A CA 1.317 53.339 52.037 -0.025 0.000 0.628 150 A CB -0.704 18.264 19.000 -0.053 0.000 0.814 150 A HN 0.576 nan 8.150 nan 0.000 0.444 151 L N -1.346 119.900 121.223 0.038 0.000 2.156 151 L HA -0.113 4.227 4.340 0.001 0.000 0.208 151 L C 2.770 179.720 176.870 0.134 0.000 1.095 151 L CA 1.023 55.925 54.840 0.102 0.000 0.770 151 L CB -0.329 41.872 42.059 0.238 0.000 0.914 151 L HN 0.414 nan 8.230 nan 0.000 0.439 152 M N -1.271 118.399 119.600 0.116 0.000 2.200 152 M HA -0.151 4.330 4.480 0.001 0.000 0.265 152 M C 2.242 178.599 176.300 0.095 0.000 1.066 152 M CA 1.151 56.543 55.300 0.153 0.000 1.127 152 M CB -0.098 32.576 32.600 0.123 0.000 1.379 152 M HN 0.076 nan 8.290 nan 0.000 0.420 153 V N 0.491 120.426 119.914 0.035 0.000 2.343 153 V HA -0.262 3.859 4.120 0.001 0.000 0.247 153 V C 2.298 178.413 176.094 0.036 0.000 1.051 153 V CA 1.420 63.725 62.300 0.008 0.000 1.036 153 V CB -0.703 31.107 31.823 -0.022 0.000 0.654 153 V HN 0.389 nan 8.190 nan 0.000 0.451 154 L N -0.049 121.195 121.223 0.036 0.000 2.012 154 L HA -0.158 4.182 4.340 0.001 0.000 0.210 154 L C 2.170 179.087 176.870 0.077 0.000 1.073 154 L CA 1.918 56.787 54.840 0.048 0.000 0.748 154 L CB -0.570 41.498 42.059 0.015 0.000 0.891 154 L HN 0.215 nan 8.230 nan 0.000 0.431 155 I N -0.958 119.665 120.570 0.087 0.000 2.179 155 I HA -0.348 3.822 4.170 0.001 0.000 0.242 155 I C 2.494 178.648 176.117 0.062 0.000 1.088 155 I CA 1.455 62.791 61.300 0.059 0.000 1.357 155 I CB -0.266 37.766 38.000 0.054 0.000 1.051 155 I HN 0.406 nan 8.210 nan 0.000 0.409 156 Q N -0.211 119.652 119.800 0.105 0.000 2.167 156 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 156 Q C 2.154 178.209 176.000 0.091 0.000 0.970 156 Q CA 1.429 57.289 55.803 0.096 0.000 0.855 156 Q CB 0.005 28.784 28.738 0.070 0.000 0.911 156 Q HN 0.396 nan 8.270 nan 0.000 0.438 157 S N -0.375 115.389 115.700 0.106 0.000 2.558 157 S HA -0.027 4.443 4.470 0.001 0.000 0.217 157 S C 1.524 176.263 174.600 0.232 0.000 0.975 157 S CA 1.065 59.373 58.200 0.179 0.000 0.912 157 S CB 0.162 63.458 63.200 0.160 0.000 0.776 157 S HN 0.569 nan 8.310 nan 0.000 0.526 158 T N -1.781 112.844 114.554 0.118 0.000 3.426 158 T HA 0.198 4.548 4.350 0.001 0.000 0.195 158 T C 1.793 176.442 174.700 -0.085 0.000 0.963 158 T CA 0.478 62.604 62.100 0.044 0.000 1.154 158 T CB -0.667 68.284 68.868 0.139 0.000 1.377 158 T HN 0.049 nan 8.240 nan 0.000 0.342 159 S N 2.359 118.005 115.700 -0.090 0.000 2.359 159 S HA -0.044 4.426 4.470 0.001 0.000 0.223 159 S C 2.491 176.948 174.600 -0.238 0.000 1.039 159 S CA 1.665 59.746 58.200 -0.197 0.000 1.042 159 S CB -1.040 62.010 63.200 -0.250 0.000 0.915 159 S HN 0.781 nan 8.310 nan 0.000 0.439 160 A N 1.323 124.066 122.820 -0.129 0.000 1.930 160 A HA 0.213 4.533 4.320 0.001 0.000 0.217 160 A C 2.352 179.932 177.584 -0.005 0.000 1.175 160 A CA 1.593 53.595 52.037 -0.059 0.000 0.627 160 A CB -1.019 18.024 19.000 0.071 0.000 0.815 160 A HN 0.522 nan 8.150 nan 0.000 0.443 161 A N -0.042 122.773 122.820 -0.008 0.000 1.902 161 A HA 0.173 4.493 4.320 0.001 0.000 0.217 161 A C 2.470 179.987 177.584 -0.112 0.000 1.181 161 A CA 1.956 53.991 52.037 -0.003 0.000 0.623 161 A CB -0.937 18.081 19.000 0.030 0.000 0.818 161 A HN 1.028 nan 8.150 nan 0.000 0.443 162 A N -0.196 122.498 122.820 -0.209 0.000 1.972 162 A HA -0.142 4.178 4.320 0.001 0.000 0.219 162 A C 2.210 179.646 177.584 -0.247 0.000 1.169 162 A CA 1.509 53.396 52.037 -0.251 0.000 0.635 162 A CB -0.391 18.443 19.000 -0.276 0.000 0.810 162 A HN 0.559 nan 8.150 nan 0.000 0.446 163 R N -2.566 117.725 120.500 -0.349 0.000 2.148 163 R HA 0.037 4.378 4.340 0.001 0.000 0.223 163 R C -0.631 175.340 176.300 -0.548 0.000 1.088 163 R CA 0.713 56.468 56.100 -0.575 0.000 0.985 163 R CB -0.023 29.614 30.300 -1.104 0.000 0.880 163 R HN 0.547 nan 8.270 nan 0.000 0.451 164 Y N -0.349 119.916 120.300 -0.058 0.000 2.331 164 Y HA 0.244 4.794 4.550 0.001 0.000 0.326 164 Y C 0.443 176.379 175.900 0.059 0.000 1.020 164 Y CA -1.094 57.032 58.100 0.044 0.000 1.136 164 Y CB 1.721 40.240 38.460 0.098 0.000 1.157 164 Y HN -0.300 nan 8.280 nan 0.000 0.444 165 K N 1.759 122.294 120.400 0.224 0.000 2.113 165 K HA -0.221 4.100 4.320 0.001 0.000 0.208 165 K C 1.642 178.355 176.600 0.189 0.000 1.047 165 K CA 1.816 58.194 56.287 0.153 0.000 0.928 165 K CB -0.101 32.476 32.500 0.128 0.000 0.716 165 K HN 0.644 nan 8.250 nan 0.000 0.446 166 F N 1.748 121.765 119.950 0.111 0.000 2.134 166 F HA -0.165 4.364 4.527 0.003 0.000 0.299 166 F C 1.823 177.663 175.800 0.066 0.000 1.097 166 F CA 1.310 59.348 58.000 0.064 0.000 1.264 166 F CB -0.098 38.922 39.000 0.032 0.000 1.001 166 F HN -0.106 nan 8.300 nan 0.000 0.479 167 I N 0.095 120.748 120.570 0.139 0.000 2.252 167 I HA -0.251 3.920 4.170 0.001 0.000 0.245 167 I C 2.503 178.645 176.117 0.041 0.000 1.102 167 I CA 1.588 62.921 61.300 0.056 0.000 1.385 167 I CB -0.709 37.401 38.000 0.183 0.000 1.064 167 I HN 0.250 nan 8.210 nan 0.000 0.414 168 E N 1.191 121.441 120.200 0.084 0.000 2.049 168 E HA -0.329 4.022 4.350 0.001 0.000 0.198 168 E C 2.168 178.839 176.600 0.118 0.000 1.007 168 E CA 1.895 58.376 56.400 0.135 0.000 0.809 168 E CB -0.070 29.645 29.700 0.024 0.000 0.749 168 E HN 0.537 nan 8.360 nan 0.000 0.450 169 Q N -0.596 119.192 119.800 -0.020 0.000 2.124 169 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 169 Q C 2.383 178.262 176.000 -0.203 0.000 0.977 169 Q CA 1.289 57.044 55.803 -0.081 0.000 0.850 169 Q CB 0.036 28.721 28.738 -0.087 0.000 0.901 169 Q HN 0.292 nan 8.270 nan 0.000 0.429 170 Q N 0.198 119.789 119.800 -0.348 0.000 2.083 170 Q HA -0.067 4.273 4.340 0.001 0.000 0.198 170 Q C 2.133 177.899 176.000 -0.390 0.000 0.969 170 Q CA 1.059 56.569 55.803 -0.488 0.000 0.838 170 Q CB -0.028 28.357 28.738 -0.588 0.000 0.900 170 Q HN 0.471 nan 8.270 nan 0.000 0.436 171 I N 0.037 120.548 120.570 -0.098 0.000 2.202 171 I HA -0.166 4.004 4.170 0.001 0.000 0.242 171 I C 2.279 178.236 176.117 -0.268 0.000 1.091 171 I CA 1.251 62.529 61.300 -0.037 0.000 1.368 171 I CB -0.612 37.382 38.000 -0.011 0.000 1.058 171 I HN 0.199 nan 8.210 nan 0.000 0.410 172 G N 0.419 109.053 108.800 -0.277 0.000 2.443 172 G HA2 -0.208 3.752 3.960 0.001 0.000 0.219 172 G HA3 -0.208 3.752 3.960 0.001 0.000 0.219 172 G C 1.730 176.560 174.900 -0.117 0.000 1.131 172 G CA 0.302 45.253 45.100 -0.248 0.000 0.775 172 G HN 0.252 nan 8.290 nan 0.000 0.547 173 K N -0.319 119.999 120.400 -0.137 0.000 2.209 173 K HA -0.021 4.299 4.320 0.001 0.000 0.204 173 K C 0.586 177.114 176.600 -0.121 0.000 1.048 173 K CA 0.364 56.573 56.287 -0.131 0.000 0.940 173 K CB 0.039 32.411 32.500 -0.214 0.000 0.729 173 K HN 0.001 nan 8.250 nan 0.000 0.451 174 R N 1.006 121.423 120.500 -0.138 0.000 2.608 174 R HA 0.075 4.415 4.340 0.001 0.000 0.277 174 R C 0.758 177.051 176.300 -0.011 0.000 1.341 174 R CA -0.077 55.988 56.100 -0.058 0.000 1.199 174 R CB 0.152 30.467 30.300 0.024 0.000 1.156 174 R HN -0.083 nan 8.270 nan 0.000 0.558 175 V N 0.472 120.388 119.914 0.004 0.000 2.500 175 V HA -0.044 4.076 4.120 0.001 0.000 0.243 175 V C 0.715 176.846 176.094 0.063 0.000 1.039 175 V CA 1.411 63.736 62.300 0.042 0.000 1.053 175 V CB 0.091 31.939 31.823 0.041 0.000 0.695 175 V HN 0.533 nan 8.190 nan 0.000 0.463 176 D N -0.536 119.885 120.400 0.035 0.000 2.469 176 D HA 0.245 4.886 4.640 0.001 0.000 0.215 176 D C 0.413 176.731 176.300 0.030 0.000 1.154 176 D CA 0.186 54.202 54.000 0.027 0.000 0.832 176 D CB 0.893 41.692 40.800 -0.002 0.000 1.008 176 D HN 0.429 nan 8.370 nan 0.000 0.506 177 K N -0.105 120.319 120.400 0.041 0.000 2.469 177 K HA 0.496 4.817 4.320 0.001 0.000 0.268 177 K C -0.357 176.292 176.600 0.082 0.000 1.027 177 K CA -0.678 55.638 56.287 0.048 0.000 0.893 177 K CB 2.263 34.783 32.500 0.034 0.000 1.460 177 K HN -0.105 nan 8.250 nan 0.000 0.449 178 T N -1.419 113.192 114.554 0.096 0.000 2.930 178 T HA 0.791 5.141 4.350 0.001 0.000 0.290 178 T C -0.625 174.201 174.700 0.211 0.000 1.052 178 T CA -0.876 61.305 62.100 0.134 0.000 1.017 178 T CB 0.845 69.742 68.868 0.048 0.000 1.137 178 T HN 0.578 nan 8.240 nan 0.000 0.511 179 F N -0.853 119.077 119.950 -0.033 0.000 2.662 179 F HA 0.760 5.287 4.527 -0.000 0.000 0.312 179 F C -2.102 173.680 175.800 -0.031 0.000 1.113 179 F CA -1.778 56.203 58.000 -0.032 0.000 0.951 179 F CB 1.225 40.200 39.000 -0.041 0.000 1.344 179 F HN 0.534 nan 8.300 nan 0.000 0.462 180 L N 3.588 124.721 121.223 -0.149 0.000 2.292 180 L HA 0.477 4.818 4.340 0.001 0.000 0.284 180 L C -2.185 174.538 176.870 -0.245 0.000 1.065 180 L CA -2.002 52.683 54.840 -0.257 0.000 0.806 180 L CB 1.251 43.254 42.059 -0.092 0.000 1.175 180 L HN 0.421 nan 8.230 nan 0.000 0.431 181 P HA 0.040 nan 4.420 nan 0.000 0.268 181 P C -0.314 177.005 177.300 0.032 0.000 1.204 181 P CA -0.300 62.729 63.100 -0.118 0.000 0.768 181 P CB 0.856 32.468 31.700 -0.146 0.000 0.842 182 S N 2.591 118.381 115.700 0.150 0.000 2.608 182 S HA 0.127 4.597 4.470 0.001 0.000 0.261 182 S C 1.555 176.196 174.600 0.068 0.000 1.314 182 S CA -0.606 57.665 58.200 0.118 0.000 0.992 182 S CB 0.032 63.337 63.200 0.175 0.000 0.935 182 S HN 0.361 nan 8.310 nan 0.000 0.564 183 L N 0.841 122.086 121.223 0.035 0.000 2.187 183 L HA -0.121 4.220 4.340 0.001 0.000 0.213 183 L C 2.920 179.787 176.870 -0.006 0.000 1.100 183 L CA 1.351 56.193 54.840 0.003 0.000 0.765 183 L CB -1.018 41.037 42.059 -0.007 0.000 0.904 183 L HN 0.954 nan 8.230 nan 0.000 0.437 184 A N 0.312 123.138 122.820 0.012 0.000 1.902 184 A HA -0.191 4.130 4.320 0.001 0.000 0.217 184 A C 2.201 179.775 177.584 -0.017 0.000 1.181 184 A CA 1.502 53.497 52.037 -0.070 0.000 0.623 184 A CB -0.528 18.358 19.000 -0.191 0.000 0.818 184 A HN 0.369 nan 8.150 nan 0.000 0.443 185 I N -0.796 119.852 120.570 0.130 0.000 2.252 185 I HA -0.207 3.963 4.170 0.001 0.000 0.245 185 I C 2.165 178.279 176.117 -0.005 0.000 1.102 185 I CA 0.894 62.263 61.300 0.115 0.000 1.385 185 I CB -0.351 37.742 38.000 0.156 0.000 1.064 185 I HN 0.212 nan 8.210 nan 0.000 0.414 186 I N 0.598 121.151 120.570 -0.030 0.000 2.179 186 I HA -0.298 3.873 4.170 0.001 0.000 0.242 186 I C 2.866 178.955 176.117 -0.046 0.000 1.088 186 I CA 1.559 62.816 61.300 -0.071 0.000 1.357 186 I CB -0.998 36.956 38.000 -0.076 0.000 1.051 186 I HN 0.175 nan 8.210 nan 0.000 0.409 187 S N 0.241 115.913 115.700 -0.046 0.000 2.356 187 S HA -0.147 4.323 4.470 0.001 0.000 0.223 187 S C 2.183 176.754 174.600 -0.048 0.000 1.032 187 S CA 1.218 59.395 58.200 -0.038 0.000 1.005 187 S CB -0.469 62.698 63.200 -0.055 0.000 0.867 187 S HN 0.381 nan 8.310 nan 0.000 0.449 188 L N 1.242 122.369 121.223 -0.160 0.000 2.012 188 L HA -0.112 4.229 4.340 0.001 0.000 0.210 188 L C 3.103 179.942 176.870 -0.051 0.000 1.073 188 L CA 1.474 56.099 54.840 -0.358 0.000 0.748 188 L CB -0.835 40.666 42.059 -0.930 0.000 0.891 188 L HN 0.470 nan 8.230 nan 0.000 0.431 189 A N 0.052 122.897 122.820 0.042 0.000 1.902 189 A HA -0.207 4.114 4.320 0.001 0.000 0.217 189 A C 2.049 179.812 177.584 0.297 0.000 1.181 189 A CA 1.916 54.098 52.037 0.241 0.000 0.623 189 A CB -0.586 18.530 19.000 0.192 0.000 0.818 189 A HN 0.438 nan 8.150 nan 0.000 0.443 190 N N 0.365 119.178 118.700 0.187 0.000 2.166 190 N HA -0.068 4.672 4.740 0.001 0.000 0.186 190 N C 1.362 177.000 175.510 0.213 0.000 1.019 190 N CA 1.625 54.788 53.050 0.189 0.000 0.856 190 N CB -0.312 38.236 38.487 0.101 0.000 0.993 190 N HN 0.392 nan 8.380 nan 0.000 0.426 191 S N -0.621 115.210 115.700 0.219 0.000 2.557 191 S HA 0.049 4.520 4.470 0.001 0.000 0.223 191 S C 1.079 175.854 174.600 0.292 0.000 0.969 191 S CA -0.653 57.669 58.200 0.203 0.000 0.927 191 S CB 0.136 63.423 63.200 0.144 0.000 0.806 191 S HN 0.445 nan 8.310 nan 0.000 0.489 192 W N 2.677 124.108 121.300 0.218 0.000 2.333 192 W HA -0.165 4.495 4.660 -0.000 0.000 0.316 192 W C 2.479 179.059 176.519 0.101 0.000 1.215 192 W CA 1.462 58.937 57.345 0.217 0.000 1.278 192 W CB -0.879 28.706 29.460 0.209 0.000 1.154 192 W HN 0.273 nan 8.180 nan 0.000 0.486 193 S N -0.093 115.606 115.700 -0.002 0.000 2.359 193 S HA -0.223 4.247 4.470 0.001 0.000 0.224 193 S C 2.034 176.513 174.600 -0.201 0.000 1.035 193 S CA 2.239 60.302 58.200 -0.229 0.000 1.018 193 S CB -0.929 62.229 63.200 -0.069 0.000 0.876 193 S HN 0.337 nan 8.310 nan 0.000 0.448 194 A N 1.145 123.914 122.820 -0.085 0.000 1.873 194 A HA 0.056 4.376 4.320 0.001 0.000 0.215 194 A C 2.239 179.720 177.584 -0.171 0.000 1.186 194 A CA 1.374 53.349 52.037 -0.102 0.000 0.616 194 A CB -0.857 18.121 19.000 -0.037 0.000 0.823 194 A HN 0.551 nan 8.150 nan 0.000 0.442 195 L N -0.365 120.796 121.223 -0.103 0.000 2.012 195 L HA -0.201 4.140 4.340 0.001 0.000 0.210 195 L C 2.930 179.662 176.870 -0.230 0.000 1.073 195 L CA 1.580 56.340 54.840 -0.133 0.000 0.748 195 L CB -0.412 41.697 42.059 0.083 0.000 0.891 195 L HN 0.358 nan 8.230 nan 0.000 0.431 196 S N -0.419 115.118 115.700 -0.270 0.000 2.365 196 S HA -0.291 4.179 4.470 0.001 0.000 0.225 196 S C 1.939 176.382 174.600 -0.262 0.000 1.039 196 S CA 1.832 59.843 58.200 -0.314 0.000 1.033 196 S CB -0.250 62.615 63.200 -0.558 0.000 0.887 196 S HN 0.335 nan 8.310 nan 0.000 0.447 197 K N 0.632 120.870 120.400 -0.270 0.000 2.057 197 K HA -0.131 4.189 4.320 0.001 0.000 0.207 197 K C 2.161 178.609 176.600 -0.253 0.000 1.049 197 K CA 1.189 57.343 56.287 -0.222 0.000 0.931 197 K CB -0.071 32.314 32.500 -0.191 0.000 0.714 197 K HN 0.179 nan 8.250 nan 0.000 0.440 198 Q N 0.488 120.042 119.800 -0.410 0.000 2.172 198 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 198 Q C 2.159 177.840 176.000 -0.532 0.000 0.964 198 Q CA 1.104 56.512 55.803 -0.658 0.000 0.855 198 Q CB -0.079 27.838 28.738 -1.369 0.000 0.918 198 Q HN 0.450 nan 8.270 nan 0.000 0.444 199 I N 0.628 120.982 120.570 -0.360 0.000 2.315 199 I HA -0.292 3.878 4.170 0.001 0.000 0.248 199 I C 2.327 178.492 176.117 0.079 0.000 1.117 199 I CA 1.049 62.330 61.300 -0.033 0.000 1.404 199 I CB -0.117 37.902 38.000 0.032 0.000 1.071 199 I HN 0.231 nan 8.210 nan 0.000 0.419 200 Q N 0.502 120.294 119.800 -0.012 0.000 2.079 200 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 200 Q C 2.360 178.373 176.000 0.022 0.000 0.974 200 Q CA 1.447 57.256 55.803 0.010 0.000 0.840 200 Q CB -0.016 28.694 28.738 -0.047 0.000 0.898 200 Q HN 0.515 nan 8.270 nan 0.000 0.430 201 I N 0.451 121.009 120.570 -0.020 0.000 2.286 201 I HA -0.269 3.902 4.170 0.001 0.000 0.248 201 I C 2.350 178.509 176.117 0.069 0.000 1.115 201 I CA 0.799 62.101 61.300 0.003 0.000 1.392 201 I CB -0.346 37.634 38.000 -0.033 0.000 1.065 201 I HN 0.179 nan 8.210 nan 0.000 0.418 202 A N 0.921 123.813 122.820 0.119 0.000 1.908 202 A HA -0.263 4.058 4.320 0.001 0.000 0.218 202 A C 2.481 180.212 177.584 0.245 0.000 1.181 202 A CA 2.283 54.443 52.037 0.206 0.000 0.627 202 A CB -0.968 18.184 19.000 0.254 0.000 0.818 202 A HN 0.543 nan 8.150 nan 0.000 0.445 203 S N -0.364 115.508 115.700 0.286 0.000 2.440 203 S HA -0.173 4.297 4.470 0.001 0.000 0.240 203 S C 1.602 176.260 174.600 0.096 0.000 1.014 203 S CA 1.976 60.295 58.200 0.199 0.000 0.980 203 S CB -1.163 62.076 63.200 0.065 0.000 0.775 203 S HN 0.920 nan 8.310 nan 0.000 0.499 204 T N -2.532 112.071 114.554 0.081 0.000 3.069 204 T HA 0.314 4.664 4.350 0.001 0.000 0.252 204 T C 0.598 175.330 174.700 0.053 0.000 1.053 204 T CA 0.055 62.184 62.100 0.048 0.000 0.964 204 T CB -0.252 68.632 68.868 0.027 0.000 1.005 204 T HN 0.372 nan 8.240 nan 0.000 0.532 205 N N 1.322 120.068 118.700 0.077 0.000 2.475 205 N HA 0.178 4.919 4.740 0.001 0.000 0.272 205 N C -0.663 174.891 175.510 0.074 0.000 1.482 205 N CA -0.420 52.671 53.050 0.068 0.000 0.863 205 N CB -0.829 37.701 38.487 0.073 0.000 1.400 205 N HN 0.321 nan 8.380 nan 0.000 0.489 206 N N 0.477 119.225 118.700 0.080 0.000 2.714 206 N HA -0.203 4.537 4.740 0.001 0.000 0.252 206 N C 0.711 176.273 175.510 0.086 0.000 1.014 206 N CA 1.197 54.295 53.050 0.081 0.000 0.735 206 N CB -1.120 37.397 38.487 0.050 0.000 0.924 206 N HN 0.589 nan 8.380 nan 0.000 0.540 207 G N -1.481 107.397 108.800 0.131 0.000 2.179 207 G HA2 -0.358 3.602 3.960 0.001 0.000 0.260 207 G HA3 -0.358 3.602 3.960 0.001 0.000 0.260 207 G C -0.148 174.766 174.900 0.023 0.000 0.977 207 G CA 0.500 45.643 45.100 0.073 0.000 0.641 207 G HN 0.542 nan 8.290 nan 0.000 0.533 208 Q N -0.345 119.495 119.800 0.067 0.000 2.256 208 Q HA 0.605 4.946 4.340 0.001 0.000 0.257 208 Q C 0.240 176.382 176.000 0.236 0.000 0.936 208 Q CA -0.769 55.070 55.803 0.060 0.000 0.903 208 Q CB 1.223 29.981 28.738 0.033 0.000 1.263 208 Q HN 0.367 nan 8.270 nan 0.000 0.440 209 F N 1.178 121.112 119.950 -0.027 0.000 2.553 209 F HA -0.079 4.447 4.527 -0.002 0.000 0.356 209 F C 1.709 177.502 175.800 -0.012 0.000 1.142 209 F CA -0.059 57.929 58.000 -0.020 0.000 1.322 209 F CB 0.654 39.641 39.000 -0.023 0.000 1.126 209 F HN 0.771 nan 8.300 nan 0.000 0.599 210 E N 1.000 121.288 120.200 0.147 0.000 2.170 210 E HA -0.036 4.315 4.350 0.001 0.000 0.191 210 E C -0.242 176.401 176.600 0.073 0.000 0.981 210 E CA 0.541 56.987 56.400 0.077 0.000 0.830 210 E CB 0.415 30.132 29.700 0.029 0.000 0.775 210 E HN 0.486 nan 8.360 nan 0.000 0.470 211 S N 1.455 117.201 115.700 0.075 0.000 2.538 211 S HA 0.434 4.904 4.470 0.001 0.000 0.288 211 S C -2.679 172.009 174.600 0.146 0.000 1.108 211 S CA -1.321 56.922 58.200 0.073 0.000 0.971 211 S CB 1.972 65.185 63.200 0.021 0.000 1.041 211 S HN 0.050 nan 8.310 nan 0.000 0.483 212 P HA 0.265 nan 4.420 nan 0.000 0.272 212 P C -1.148 176.255 177.300 0.171 0.000 1.230 212 P CA -0.453 62.770 63.100 0.204 0.000 0.788 212 P CB 0.435 32.195 31.700 0.099 0.000 0.949 213 V N 2.788 122.837 119.914 0.225 0.000 2.409 213 V HA 0.194 4.314 4.120 0.001 0.000 0.291 213 V C 0.113 176.268 176.094 0.102 0.000 1.020 213 V CA -0.699 61.689 62.300 0.147 0.000 0.848 213 V CB 1.800 33.731 31.823 0.179 0.000 0.990 213 V HN 0.220 nan 8.190 nan 0.000 0.430 214 V N 7.133 127.084 119.914 0.063 0.000 2.461 214 V HA 0.457 4.577 4.120 0.001 0.000 0.275 214 V C 0.055 176.166 176.094 0.028 0.000 1.047 214 V CA -0.095 62.227 62.300 0.037 0.000 0.955 214 V CB 1.176 33.014 31.823 0.025 0.000 0.988 214 V HN 0.621 nan 8.190 nan 0.000 0.471 215 L N 5.266 126.495 121.223 0.010 0.000 2.309 215 L HA 0.669 5.009 4.340 0.001 0.000 0.261 215 L C -0.766 176.083 176.870 -0.035 0.000 1.021 215 L CA -0.812 54.020 54.840 -0.015 0.000 0.823 215 L CB 2.494 44.538 42.059 -0.026 0.000 1.366 215 L HN 0.421 nan 8.230 nan 0.000 0.423 216 I N 1.648 122.184 120.570 -0.057 0.000 2.362 216 I HA 0.248 4.418 4.170 0.001 0.000 0.289 216 I C -0.415 175.637 176.117 -0.109 0.000 0.994 216 I CA -0.577 60.685 61.300 -0.063 0.000 1.158 216 I CB 1.562 39.534 38.000 -0.045 0.000 1.315 216 I HN 0.633 nan 8.210 nan 0.000 0.451 217 N N 5.342 123.977 118.700 -0.109 0.000 2.448 217 N HA 0.337 5.077 4.740 0.001 0.000 0.274 217 N C 0.853 176.267 175.510 -0.161 0.000 1.239 217 N CA -0.472 52.478 53.050 -0.166 0.000 0.982 217 N CB 0.730 39.141 38.487 -0.126 0.000 1.199 217 N HN 0.569 nan 8.380 nan 0.000 0.576 218 A N -0.782 121.909 122.820 -0.216 0.000 2.070 218 A HA -0.159 4.161 4.320 0.001 0.000 0.220 218 A C 1.459 179.035 177.584 -0.013 0.000 1.159 218 A CA 1.176 53.148 52.037 -0.109 0.000 0.656 218 A CB -0.761 18.191 19.000 -0.079 0.000 0.800 218 A HN 0.772 nan 8.150 nan 0.000 0.453 219 Q N -0.619 119.162 119.800 -0.031 0.000 2.247 219 Q HA 0.105 4.446 4.340 0.001 0.000 0.205 219 Q C -0.206 175.787 176.000 -0.012 0.000 0.896 219 Q CA -0.190 55.607 55.803 -0.010 0.000 0.950 219 Q CB 0.206 28.936 28.738 -0.014 0.000 1.054 219 Q HN 0.594 nan 8.270 nan 0.000 0.482 220 N N 0.556 119.245 118.700 -0.018 0.000 2.778 220 N HA -0.187 4.553 4.740 0.001 0.000 0.249 220 N C -0.880 174.617 175.510 -0.021 0.000 1.069 220 N CA 1.009 54.049 53.050 -0.016 0.000 0.831 220 N CB -0.830 37.656 38.487 -0.002 0.000 1.142 220 N HN 0.487 nan 8.380 nan 0.000 0.573 221 Q N 0.296 120.079 119.800 -0.029 0.000 2.288 221 Q HA 0.320 4.661 4.340 0.001 0.000 0.254 221 Q C 0.112 176.094 176.000 -0.030 0.000 0.932 221 Q CA -0.238 55.549 55.803 -0.026 0.000 0.902 221 Q CB 0.773 29.494 28.738 -0.028 0.000 1.203 221 Q HN 0.016 nan 8.270 nan 0.000 0.415 222 R N 1.085 121.572 120.500 -0.023 0.000 2.265 222 R HA 0.294 4.634 4.340 0.001 0.000 0.314 222 R C -0.743 175.545 176.300 -0.021 0.000 1.053 222 R CA -0.229 55.858 56.100 -0.021 0.000 0.931 222 R CB 0.718 31.010 30.300 -0.013 0.000 1.024 222 R HN 0.463 nan 8.270 nan 0.000 0.457 223 V N -0.710 119.191 119.914 -0.022 0.000 2.823 223 V HA 0.689 4.809 4.120 0.001 0.000 0.312 223 V C -0.387 175.701 176.094 -0.010 0.000 1.072 223 V CA -0.747 61.540 62.300 -0.022 0.000 0.937 223 V CB 2.503 34.305 31.823 -0.034 0.000 1.013 223 V HN 0.635 nan 8.190 nan 0.000 0.430 224 T N 5.981 120.528 114.554 -0.011 0.000 2.821 224 T HA 0.585 4.936 4.350 0.001 0.000 0.307 224 T C -0.305 174.385 174.700 -0.016 0.000 1.034 224 T CA -0.156 61.944 62.100 0.001 0.000 0.953 224 T CB 0.395 69.263 68.868 0.001 0.000 0.968 224 T HN 0.545 nan 8.240 nan 0.000 0.462 225 I N 4.130 124.704 120.570 0.007 0.000 2.353 225 I HA 0.316 4.486 4.170 0.001 0.000 0.293 225 I C 1.525 177.553 176.117 -0.148 0.000 0.992 225 I CA -0.379 60.886 61.300 -0.058 0.000 1.268 225 I CB 1.192 39.213 38.000 0.035 0.000 1.387 225 I HN 0.729 nan 8.210 nan 0.000 0.478 226 T N 1.644 115.928 114.554 -0.449 0.000 3.087 226 T HA 0.227 4.578 4.350 0.001 0.000 0.283 226 T C 0.196 174.267 174.700 -1.048 0.000 0.956 226 T CA -0.373 61.408 62.100 -0.533 0.000 0.894 226 T CB 0.052 68.789 68.868 -0.218 0.000 1.160 226 T HN 0.725 nan 8.240 nan 0.000 0.532 227 N N 0.005 117.915 118.700 -1.316 0.000 3.116 227 N HA 0.196 4.936 4.740 0.001 0.000 0.244 227 N C 0.495 175.608 175.510 -0.662 0.000 1.485 227 N CA -0.224 52.282 53.050 -0.906 0.000 0.884 227 N CB 1.754 40.006 38.487 -0.392 0.000 1.415 227 N HN 0.065 nan 8.380 nan 0.000 0.524 228 V N -3.484 116.208 119.914 -0.371 0.000 3.461 228 V HA 0.113 4.234 4.120 0.001 0.000 0.267 228 V C 0.515 176.465 176.094 -0.240 0.000 1.186 228 V CA 1.166 63.270 62.300 -0.327 0.000 1.154 228 V CB -0.658 30.751 31.823 -0.691 0.000 0.802 228 V HN 0.519 nan 8.190 nan 0.000 0.474 229 D N 1.721 122.003 120.400 -0.197 0.000 2.349 229 D HA 0.286 4.926 4.640 0.001 0.000 0.224 229 D C 1.195 177.430 176.300 -0.107 0.000 1.029 229 D CA 0.873 54.800 54.000 -0.121 0.000 0.879 229 D CB 0.166 40.910 40.800 -0.094 0.000 0.906 229 D HN 0.659 nan 8.370 nan 0.000 0.528 230 A N 0.202 122.937 122.820 -0.141 0.000 2.498 230 A HA 0.410 4.730 4.320 0.001 0.000 0.239 230 A C 1.817 179.372 177.584 -0.048 0.000 1.068 230 A CA 0.327 52.302 52.037 -0.103 0.000 0.766 230 A CB 0.427 19.348 19.000 -0.132 0.000 1.003 230 A HN 0.200 nan 8.150 nan 0.000 0.497 231 G N 0.775 109.555 108.800 -0.033 0.000 2.450 231 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 231 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 231 G C 1.341 176.252 174.900 0.018 0.000 1.130 231 G CA 1.178 46.273 45.100 -0.009 0.000 0.760 231 G HN 0.946 nan 8.290 nan 0.000 0.557 232 V N 0.233 120.160 119.914 0.022 0.000 2.594 232 V HA -0.134 3.986 4.120 0.001 0.000 0.253 232 V C 2.802 178.972 176.094 0.126 0.000 1.069 232 V CA 1.928 64.276 62.300 0.080 0.000 1.082 232 V CB -0.015 31.863 31.823 0.092 0.000 0.680 232 V HN 0.226 nan 8.190 nan 0.000 0.469 233 V N 0.191 120.156 119.914 0.084 0.000 2.426 233 V HA -0.112 4.008 4.120 0.001 0.000 0.242 233 V C 2.725 178.857 176.094 0.063 0.000 1.036 233 V CA 1.976 64.325 62.300 0.082 0.000 1.044 233 V CB -0.683 31.161 31.823 0.035 0.000 0.688 233 V HN 0.764 nan 8.190 nan 0.000 0.462 234 T N -2.243 112.332 114.554 0.036 0.000 2.867 234 T HA -0.080 4.270 4.350 0.001 0.000 0.268 234 T C 1.271 176.006 174.700 0.058 0.000 1.057 234 T CA 1.654 63.778 62.100 0.041 0.000 1.136 234 T CB -0.120 68.760 68.868 0.020 0.000 0.874 234 T HN 0.366 nan 8.240 nan 0.000 0.466 235 S N 0.503 116.243 115.700 0.066 0.000 3.073 235 S HA 0.401 4.872 4.470 0.001 0.000 0.252 235 S C 0.364 175.027 174.600 0.106 0.000 0.953 235 S CA -0.668 57.575 58.200 0.073 0.000 1.105 235 S CB -0.046 63.187 63.200 0.055 0.000 1.070 235 S HN 0.708 nan 8.310 nan 0.000 0.574 236 N N 0.507 119.289 118.700 0.136 0.000 2.951 236 N HA 0.298 5.039 4.740 0.001 0.000 0.319 236 N C -0.319 175.337 175.510 0.244 0.000 0.803 236 N CA -0.324 52.852 53.050 0.210 0.000 1.448 236 N CB 0.145 38.763 38.487 0.219 0.000 1.136 236 N HN 0.243 nan 8.380 nan 0.000 1.433 237 I N 1.470 122.193 120.570 0.254 0.000 2.752 237 I HA 0.105 4.275 4.170 0.001 0.000 0.287 237 I C 0.490 176.633 176.117 0.044 0.000 1.188 237 I CA 0.413 61.783 61.300 0.116 0.000 1.427 237 I CB 1.242 39.325 38.000 0.138 0.000 1.365 237 I HN 0.483 nan 8.210 nan 0.000 0.585 238 A N 7.798 130.590 122.820 -0.045 0.000 2.456 238 A HA 0.497 4.818 4.320 0.001 0.000 0.237 238 A C -0.036 177.547 177.584 -0.002 0.000 1.217 238 A CA -0.114 51.914 52.037 -0.015 0.000 0.962 238 A CB 0.214 19.193 19.000 -0.036 0.000 1.079 238 A HN 0.566 nan 8.150 nan 0.000 0.536 239 L N -0.039 121.204 121.223 0.033 0.000 2.466 239 L HA 0.524 4.865 4.340 0.001 0.000 0.258 239 L C -1.426 175.613 176.870 0.282 0.000 0.973 239 L CA -0.562 54.359 54.840 0.136 0.000 0.826 239 L CB 2.313 44.453 42.059 0.135 0.000 1.372 239 L HN 0.057 nan 8.230 nan 0.000 0.409 240 L N 3.006 124.331 121.223 0.171 0.000 2.313 240 L HA 0.446 4.787 4.340 0.001 0.000 0.283 240 L C -0.505 176.306 176.870 -0.098 0.000 1.013 240 L CA -0.770 54.077 54.840 0.012 0.000 0.816 240 L CB 1.904 43.949 42.059 -0.023 0.000 1.236 240 L HN 0.364 nan 8.230 nan 0.000 0.419 241 L N 3.595 124.499 121.223 -0.531 0.000 2.477 241 L HA 0.098 4.438 4.340 0.001 0.000 0.272 241 L C 0.429 177.119 176.870 -0.300 0.000 1.157 241 L CA 0.547 55.050 54.840 -0.562 0.000 0.889 241 L CB 0.202 41.605 42.059 -1.094 0.000 1.158 241 L HN 0.564 nan 8.230 nan 0.000 0.473 242 N N 2.619 121.221 118.700 -0.163 0.000 2.458 242 N HA -0.008 4.733 4.740 0.001 0.000 0.258 242 N C 1.241 176.671 175.510 -0.134 0.000 1.219 242 N CA 0.358 53.336 53.050 -0.119 0.000 0.902 242 N CB 0.579 39.020 38.487 -0.076 0.000 1.076 242 N HN 0.671 nan 8.380 nan 0.000 0.455 243 R N 2.096 122.526 120.500 -0.116 0.000 2.193 243 R HA -0.091 4.249 4.340 0.001 0.000 0.229 243 R C -0.037 176.210 176.300 -0.090 0.000 1.110 243 R CA 1.104 57.137 56.100 -0.111 0.000 0.988 243 R CB -0.218 30.027 30.300 -0.091 0.000 0.871 243 R HN 0.500 nan 8.270 nan 0.000 0.458 244 N N 0.803 119.457 118.700 -0.077 0.000 2.322 244 N HA -0.004 4.736 4.740 0.001 0.000 0.216 244 N C -0.451 175.020 175.510 -0.066 0.000 1.144 244 N CA 0.260 53.272 53.050 -0.064 0.000 0.830 244 N CB 0.387 38.843 38.487 -0.052 0.000 1.034 244 N HN 0.472 nan 8.380 nan 0.000 0.484 245 N N 0.049 118.701 118.700 -0.080 0.000 2.545 245 N HA 0.212 4.953 4.740 0.001 0.000 0.283 245 N C 0.199 175.652 175.510 -0.095 0.000 1.596 245 N CA 0.098 53.101 53.050 -0.078 0.000 0.862 245 N CB 0.397 38.844 38.487 -0.068 0.000 1.422 245 N HN -0.017 nan 8.380 nan 0.000 0.489 246 M N 0.045 119.588 119.600 -0.095 0.000 2.447 246 M HA 0.441 4.922 4.480 0.001 0.000 0.255 246 M C 0.392 176.647 176.300 -0.076 0.000 1.289 246 M CA 0.335 55.577 55.300 -0.098 0.000 1.128 246 M CB 1.010 33.545 32.600 -0.109 0.000 1.540 246 M HN 0.157 nan 8.290 nan 0.000 0.557 247 A N 0.000 122.781 122.820 -0.064 0.000 2.254 247 A HA 0.000 4.320 4.320 0.001 0.000 0.244 247 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 247 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486