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 3mqz_1_A DATA FIRST_RESID 6 DATA SEQUENCE IERLQDYLLP EWVSIFDIAD FSGRXLRIRG DIRPALLRLA SRLAELLNES DATA SEQUENCE PGPRPWYPHV ASHXRRRVNP PPETWLALGP EKRGYKSYAH SGVFIGGRGL DATA SEQUENCE SVRFILKDEA IEERKNLGRW XSRSGPAFEQ WKKKVGDLRD FGPVHDDPXA DATA SEQUENCE DPPKVEWDPR VFGERLGSLK SASLDIGFRV TFDTSLAGIV KTIRTFDLLY DATA SEQUENCE AEAEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.128 176.117 0.018 0.000 1.063 6 I CA 0.000 61.304 61.300 0.006 0.000 1.566 6 I CB 0.000 38.001 38.000 0.002 0.000 1.214 7 E N 6.016 126.236 120.200 0.032 0.000 2.376 7 E HA 0.344 5.182 4.350 0.812 0.000 0.266 7 E C -0.542 176.104 176.600 0.076 0.000 1.009 7 E CA -0.007 56.434 56.400 0.070 0.000 0.902 7 E CB 1.066 30.831 29.700 0.108 0.000 0.972 7 E HN 0.364 nan 8.360 nan 0.000 0.439 8 R N 2.336 122.897 120.500 0.103 0.000 2.888 8 R HA 0.310 5.137 4.340 0.812 0.000 0.266 8 R C 1.209 177.608 176.300 0.165 0.000 1.020 8 R CA -0.798 55.360 56.100 0.097 0.000 0.963 8 R CB 0.934 31.276 30.300 0.070 0.000 1.197 8 R HN 0.427 nan 8.270 nan 0.000 0.481 9 L N 1.307 122.605 121.223 0.124 0.000 2.079 9 L HA -0.272 4.556 4.340 0.812 0.000 0.210 9 L C 2.491 179.506 176.870 0.241 0.000 1.081 9 L CA 1.657 56.586 54.840 0.149 0.000 0.752 9 L CB -0.409 41.674 42.059 0.040 0.000 0.896 9 L HN 0.677 nan 8.230 nan 0.000 0.433 10 Q N -0.883 119.050 119.800 0.222 0.000 2.439 10 Q HA -0.199 4.628 4.340 0.812 0.000 0.211 10 Q C 0.938 176.965 176.000 0.045 0.000 0.978 10 Q CA 1.320 57.238 55.803 0.192 0.000 0.897 10 Q CB -0.322 28.502 28.738 0.143 0.000 0.956 10 Q HN 0.462 nan 8.270 nan 0.000 0.483 11 D N -0.019 120.414 120.400 0.055 0.000 2.310 11 D HA -0.099 5.028 4.640 0.812 0.000 0.212 11 D C 0.790 176.924 176.300 -0.276 0.000 0.965 11 D CA 1.055 54.983 54.000 -0.120 0.000 0.879 11 D CB 0.023 40.729 40.800 -0.157 0.000 0.921 11 D HN 0.481 nan 8.370 nan 0.000 0.510 12 Y N -0.386 119.911 120.300 -0.005 0.000 2.506 12 Y HA 0.271 5.301 4.550 0.800 0.000 0.287 12 Y C 0.989 176.897 175.900 0.012 0.000 1.147 12 Y CA -0.105 58.013 58.100 0.030 0.000 1.241 12 Y CB 0.614 39.114 38.460 0.066 0.000 1.279 12 Y HN -0.252 nan 8.280 nan 0.000 0.527 13 L N 1.914 123.263 121.223 0.210 0.000 2.276 13 L HA 0.313 5.140 4.340 0.812 0.000 0.286 13 L C -1.072 175.757 176.870 -0.068 0.000 1.024 13 L CA -0.769 54.181 54.840 0.183 0.000 0.826 13 L CB 1.305 43.615 42.059 0.418 0.000 1.211 13 L HN 0.076 nan 8.230 nan 0.000 0.422 14 L N 7.335 128.014 121.223 -0.907 0.000 2.410 14 L HA 0.235 5.062 4.340 0.812 0.000 0.273 14 L C -1.504 174.949 176.870 -0.695 0.000 1.152 14 L CA -0.959 53.339 54.840 -0.903 0.000 0.855 14 L CB 0.813 41.982 42.059 -1.483 0.000 1.129 14 L HN 0.266 nan 8.230 nan 0.000 0.463 15 P HA -0.167 nan 4.420 nan 0.000 0.216 15 P C 0.690 177.607 177.300 -0.638 0.000 1.150 15 P CA 1.275 63.526 63.100 -1.414 0.000 0.843 15 P CB 0.306 31.465 31.700 -0.901 0.000 0.787 16 E N -2.146 117.844 120.200 -0.350 0.000 2.409 16 E HA -0.141 4.697 4.350 0.812 0.000 0.198 16 E C 1.350 178.049 176.600 0.164 0.000 1.024 16 E CA 0.607 56.957 56.400 -0.084 0.000 0.861 16 E CB -0.832 28.836 29.700 -0.054 0.000 0.788 16 E HN 0.359 nan 8.360 nan 0.000 0.521 17 W N 0.635 121.940 121.300 0.010 0.000 2.611 17 W HA -0.057 5.082 4.660 0.799 0.000 0.251 17 W C 1.847 178.520 176.519 0.257 0.000 1.265 17 W CA 0.912 58.331 57.345 0.123 0.000 1.295 17 W CB -1.002 28.566 29.460 0.180 0.000 1.129 17 W HN 0.095 nan 8.180 nan 0.000 0.630 18 V N -1.689 118.502 119.914 0.462 0.000 2.546 18 V HA -0.273 4.334 4.120 0.812 0.000 0.254 18 V C 1.940 178.282 176.094 0.413 0.000 1.076 18 V CA 2.375 64.959 62.300 0.474 0.000 1.087 18 V CB -1.341 30.683 31.823 0.335 0.000 0.674 18 V HN -0.005 nan 8.190 nan 0.000 0.470 19 S N 0.460 116.320 115.700 0.267 0.000 2.447 19 S HA 0.091 5.048 4.470 0.812 0.000 0.233 19 S C 1.745 176.404 174.600 0.099 0.000 1.006 19 S CA 1.615 59.917 58.200 0.169 0.000 0.957 19 S CB -0.535 62.734 63.200 0.116 0.000 0.773 19 S HN 0.658 nan 8.310 nan 0.000 0.507 20 I N 0.534 121.131 120.570 0.044 0.000 2.335 20 I HA -0.208 4.449 4.170 0.812 0.000 0.251 20 I C 1.257 177.154 176.117 -0.367 0.000 1.129 20 I CA 1.353 62.507 61.300 -0.244 0.000 1.402 20 I CB -0.305 37.421 38.000 -0.457 0.000 1.069 20 I HN 0.260 nan 8.210 nan 0.000 0.424 21 F N 0.315 120.296 119.950 0.052 0.000 2.811 21 F HA -0.065 4.952 4.527 0.817 0.000 0.301 21 F C 1.594 177.425 175.800 0.052 0.000 1.151 21 F CA 0.434 58.467 58.000 0.053 0.000 1.412 21 F CB -0.351 38.705 39.000 0.094 0.000 1.113 21 F HN 0.073 nan 8.300 nan 0.000 0.579 22 D N 0.327 120.806 120.400 0.132 0.000 2.349 22 D HA 0.093 5.221 4.640 0.812 0.000 0.215 22 D C 0.745 177.067 176.300 0.036 0.000 1.016 22 D CA 0.462 54.517 54.000 0.091 0.000 0.870 22 D CB 0.150 40.999 40.800 0.082 0.000 0.917 22 D HN 0.211 nan 8.370 nan 0.000 0.524 23 I N 1.446 122.006 120.570 -0.017 0.000 2.421 23 I HA 0.068 4.725 4.170 0.812 0.000 0.291 23 I C 1.444 177.550 176.117 -0.019 0.000 1.089 23 I CA -0.366 60.910 61.300 -0.040 0.000 1.354 23 I CB 1.461 39.399 38.000 -0.104 0.000 1.413 23 I HN -0.140 nan 8.210 nan 0.000 0.513 24 A N 5.897 128.723 122.820 0.011 0.000 2.016 24 A HA -0.064 4.744 4.320 0.812 0.000 0.217 24 A C 0.837 178.446 177.584 0.041 0.000 1.162 24 A CA 0.507 52.566 52.037 0.035 0.000 0.662 24 A CB -0.298 18.728 19.000 0.043 0.000 0.812 24 A HN 0.782 nan 8.150 nan 0.000 0.450 25 D N -1.695 118.720 120.400 0.025 0.000 2.304 25 D HA 0.142 5.269 4.640 0.812 0.000 0.247 25 D C 0.678 177.012 176.300 0.057 0.000 1.089 25 D CA -0.644 53.390 54.000 0.056 0.000 0.910 25 D CB 0.897 41.723 40.800 0.043 0.000 1.199 25 D HN 0.113 nan 8.370 nan 0.000 0.426 26 F N 2.051 121.988 119.950 -0.022 0.000 2.046 26 F HA -0.264 4.753 4.527 0.816 0.000 0.297 26 F C 2.638 178.409 175.800 -0.049 0.000 1.123 26 F CA 2.601 60.582 58.000 -0.031 0.000 1.199 26 F CB -0.300 38.690 39.000 -0.017 0.000 0.972 26 F HN 0.482 nan 8.300 nan 0.000 0.474 27 S N -0.242 115.518 115.700 0.099 0.000 2.383 27 S HA -0.046 4.912 4.470 0.812 0.000 0.227 27 S C 2.350 176.875 174.600 -0.126 0.000 1.026 27 S CA 0.912 59.105 58.200 -0.011 0.000 0.981 27 S CB -1.548 61.709 63.200 0.095 0.000 0.818 27 S HN 0.469 nan 8.310 nan 0.000 0.472 28 G N 1.970 110.712 108.800 -0.096 0.000 2.402 28 G HA2 -0.059 4.388 3.960 0.812 0.000 0.216 28 G HA3 -0.059 4.388 3.960 0.812 0.000 0.216 28 G C 0.935 175.717 174.900 -0.195 0.000 1.162 28 G CA 0.164 45.194 45.100 -0.117 0.000 0.777 28 G HN 0.534 nan 8.290 nan 0.000 0.539 32 R N 0.531 120.874 120.500 -0.262 0.000 2.093 32 R HA 0.227 5.054 4.340 0.812 0.000 0.224 32 R C 2.013 178.093 176.300 -0.366 0.000 1.101 32 R CA 1.817 57.728 56.100 -0.315 0.000 0.979 32 R CB -0.534 29.559 30.300 -0.346 0.000 0.877 32 R HN 0.427 nan 8.270 nan 0.000 0.441 33 I N 0.530 120.886 120.570 -0.357 0.000 2.226 33 I HA -0.259 4.398 4.170 0.812 0.000 0.245 33 I C 2.808 178.804 176.117 -0.201 0.000 1.100 33 I CA 1.355 62.480 61.300 -0.292 0.000 1.374 33 I CB -0.220 37.603 38.000 -0.295 0.000 1.057 33 I HN 0.109 nan 8.210 nan 0.000 0.413 34 R N 0.751 121.144 120.500 -0.179 0.000 2.093 34 R HA -0.054 4.773 4.340 0.812 0.000 0.224 34 R C 2.225 178.451 176.300 -0.123 0.000 1.101 34 R CA 1.317 57.346 56.100 -0.118 0.000 0.979 34 R CB -0.279 29.964 30.300 -0.095 0.000 0.877 34 R HN 0.360 nan 8.270 nan 0.000 0.441 35 G N -0.259 108.448 108.800 -0.154 0.000 2.411 35 G HA2 -0.132 4.316 3.960 0.812 0.000 0.213 35 G HA3 -0.132 4.316 3.960 0.812 0.000 0.213 35 G C 0.690 175.498 174.900 -0.153 0.000 1.166 35 G CA 0.643 45.664 45.100 -0.131 0.000 0.802 35 G HN 0.281 nan 8.290 nan 0.000 0.533 36 D N -0.066 120.174 120.400 -0.267 0.000 2.615 36 D HA 0.140 5.268 4.640 0.812 0.000 0.259 36 D C 2.574 178.571 176.300 -0.506 0.000 0.999 36 D CA 0.026 53.800 54.000 -0.377 0.000 0.938 36 D CB 0.187 40.630 40.800 -0.595 0.000 1.121 36 D HN 0.305 nan 8.370 nan 0.000 0.487 37 I N 0.759 121.002 120.570 -0.545 0.000 2.333 37 I HA -0.067 4.590 4.170 0.812 0.000 0.246 37 I C 2.564 178.637 176.117 -0.073 0.000 1.106 37 I CA 0.457 61.535 61.300 -0.370 0.000 1.411 37 I CB -0.103 37.762 38.000 -0.225 0.000 1.082 37 I HN -0.107 nan 8.210 nan 0.000 0.420 38 R N 1.605 122.052 120.500 -0.089 0.000 2.094 38 R HA -0.171 4.656 4.340 0.812 0.000 0.239 38 R C -0.489 175.811 176.300 0.000 0.000 1.137 38 R CA 2.089 58.162 56.100 -0.045 0.000 0.943 38 R CB -1.233 29.029 30.300 -0.063 0.000 0.850 38 R HN 0.200 nan 8.270 nan 0.000 0.433 39 P HA -0.082 nan 4.420 nan 0.000 0.216 39 P C 0.762 178.131 177.300 0.115 0.000 1.150 39 P CA 1.930 65.060 63.100 0.050 0.000 0.837 39 P CB -0.098 31.630 31.700 0.048 0.000 0.786 40 A N -0.586 122.344 122.820 0.183 0.000 1.898 40 A HA -0.125 4.683 4.320 0.812 0.000 0.216 40 A C 2.227 179.960 177.584 0.248 0.000 1.181 40 A CA 1.250 53.468 52.037 0.302 0.000 0.620 40 A CB -1.609 17.700 19.000 0.513 0.000 0.819 40 A HN 0.107 nan 8.150 nan 0.000 0.442 41 L N -0.657 120.663 121.223 0.161 0.000 2.083 41 L HA -0.174 4.653 4.340 0.812 0.000 0.209 41 L C 2.538 179.421 176.870 0.022 0.000 1.083 41 L CA 0.919 55.803 54.840 0.073 0.000 0.752 41 L CB -0.470 41.602 42.059 0.021 0.000 0.899 41 L HN 0.376 nan 8.230 nan 0.000 0.433 42 L N -0.772 120.469 121.223 0.030 0.000 2.046 42 L HA -0.207 4.621 4.340 0.812 0.000 0.208 42 L C 2.852 179.740 176.870 0.029 0.000 1.077 42 L CA 1.293 56.139 54.840 0.011 0.000 0.747 42 L CB -0.405 41.662 42.059 0.014 0.000 0.896 42 L HN 0.184 nan 8.230 nan 0.000 0.432 43 R N -0.502 120.054 120.500 0.094 0.000 2.073 43 R HA -0.200 4.627 4.340 0.812 0.000 0.234 43 R C 2.197 178.524 176.300 0.045 0.000 1.134 43 R CA 1.397 57.588 56.100 0.152 0.000 0.952 43 R CB -0.595 29.889 30.300 0.308 0.000 0.850 43 R HN 0.174 nan 8.270 nan 0.000 0.433 44 L N 0.799 121.969 121.223 -0.088 0.000 2.046 44 L HA -0.067 4.760 4.340 0.812 0.000 0.208 44 L C 2.223 178.927 176.870 -0.277 0.000 1.077 44 L CA 1.881 56.416 54.840 -0.508 0.000 0.747 44 L CB -0.655 41.139 42.059 -0.442 0.000 0.896 44 L HN 0.138 nan 8.230 nan 0.000 0.432 45 A N -1.527 121.210 122.820 -0.140 0.000 1.902 45 A HA -0.234 4.573 4.320 0.812 0.000 0.217 45 A C 2.526 180.056 177.584 -0.090 0.000 1.181 45 A CA 1.964 53.938 52.037 -0.104 0.000 0.623 45 A CB -1.205 17.750 19.000 -0.074 0.000 0.818 45 A HN 0.533 nan 8.150 nan 0.000 0.443 46 S N -0.783 114.878 115.700 -0.064 0.000 2.359 46 S HA -0.235 4.722 4.470 0.812 0.000 0.224 46 S C 2.266 176.834 174.600 -0.054 0.000 1.035 46 S CA 1.939 60.116 58.200 -0.038 0.000 1.018 46 S CB -0.342 62.855 63.200 -0.004 0.000 0.876 46 S HN 0.548 nan 8.310 nan 0.000 0.448 47 R N 0.986 121.437 120.500 -0.081 0.000 2.081 47 R HA 0.128 4.955 4.340 0.812 0.000 0.235 47 R C 2.242 178.469 176.300 -0.122 0.000 1.131 47 R CA 1.613 57.662 56.100 -0.084 0.000 0.960 47 R CB -0.973 29.265 30.300 -0.103 0.000 0.856 47 R HN 0.512 nan 8.270 nan 0.000 0.436 48 L N -0.223 120.898 121.223 -0.171 0.000 2.046 48 L HA -0.103 4.725 4.340 0.812 0.000 0.208 48 L C 2.490 179.253 176.870 -0.179 0.000 1.077 48 L CA 1.409 56.140 54.840 -0.182 0.000 0.747 48 L CB -0.679 41.266 42.059 -0.190 0.000 0.896 48 L HN 0.325 nan 8.230 nan 0.000 0.432 49 A N -0.194 122.551 122.820 -0.124 0.000 1.902 49 A HA -0.268 4.539 4.320 0.812 0.000 0.217 49 A C 2.279 179.821 177.584 -0.071 0.000 1.181 49 A CA 1.894 53.880 52.037 -0.083 0.000 0.623 49 A CB -0.539 18.448 19.000 -0.022 0.000 0.818 49 A HN 0.494 nan 8.150 nan 0.000 0.443 50 E N -0.122 120.042 120.200 -0.060 0.000 2.058 50 E HA -0.186 4.651 4.350 0.812 0.000 0.194 50 E C 1.930 178.496 176.600 -0.057 0.000 0.997 50 E CA 1.293 57.669 56.400 -0.040 0.000 0.801 50 E CB -0.220 29.465 29.700 -0.025 0.000 0.746 50 E HN 0.633 nan 8.360 nan 0.000 0.450 51 L N 0.439 121.606 121.223 -0.092 0.000 2.056 51 L HA -0.172 4.655 4.340 0.812 0.000 0.207 51 L C 2.621 179.398 176.870 -0.155 0.000 1.078 51 L CA 0.674 55.450 54.840 -0.107 0.000 0.749 51 L CB -0.301 41.687 42.059 -0.118 0.000 0.901 51 L HN 0.232 nan 8.230 nan 0.000 0.433 52 L N -0.298 120.769 121.223 -0.260 0.000 2.017 52 L HA -0.225 4.602 4.340 0.812 0.000 0.208 52 L C 1.901 178.687 176.870 -0.141 0.000 1.073 52 L CA 1.674 56.239 54.840 -0.458 0.000 0.745 52 L CB -0.511 40.938 42.059 -1.016 0.000 0.894 52 L HN 0.330 nan 8.230 nan 0.000 0.432 53 N N -0.645 118.059 118.700 0.008 0.000 2.550 53 N HA -0.133 5.095 4.740 0.812 0.000 0.186 53 N C 1.391 176.944 175.510 0.072 0.000 1.110 53 N CA 0.225 53.353 53.050 0.130 0.000 0.912 53 N CB 0.093 38.634 38.487 0.090 0.000 0.968 53 N HN 0.356 nan 8.380 nan 0.000 0.448 54 E N -0.208 120.005 120.200 0.022 0.000 2.265 54 E HA -0.046 4.791 4.350 0.812 0.000 0.196 54 E C 0.078 176.700 176.600 0.036 0.000 0.996 54 E CA 0.567 56.978 56.400 0.017 0.000 0.832 54 E CB 0.167 29.862 29.700 -0.008 0.000 0.756 54 E HN 0.005 nan 8.360 nan 0.000 0.491 55 S N 0.965 116.702 115.700 0.063 0.000 2.279 55 S HA 0.256 5.214 4.470 0.812 0.000 0.176 55 S C -2.684 172.021 174.600 0.176 0.000 1.554 55 S CA -1.625 56.626 58.200 0.086 0.000 1.242 55 S CB 0.471 63.703 63.200 0.054 0.000 1.163 55 S HN -0.146 nan 8.310 nan 0.000 0.449 56 P HA 0.239 nan 4.420 nan 0.000 0.265 56 P C 0.448 177.859 177.300 0.186 0.000 1.187 56 P CA 0.266 63.483 63.100 0.195 0.000 0.766 56 P CB 0.552 32.301 31.700 0.083 0.000 0.820 57 G N 2.659 111.549 108.800 0.149 0.000 2.971 57 G HA2 0.419 4.867 3.960 0.812 0.000 0.235 57 G HA3 0.419 4.867 3.960 0.812 0.000 0.235 57 G C -1.684 173.149 174.900 -0.111 0.000 1.351 57 G CA -0.804 44.338 45.100 0.071 0.000 1.039 57 G HN 0.267 nan 8.290 nan 0.000 0.563 58 P HA 0.060 nan 4.420 nan 0.000 0.223 58 P C 0.336 177.480 177.300 -0.261 0.000 1.151 58 P CA 0.773 63.784 63.100 -0.149 0.000 0.787 58 P CB 0.422 32.054 31.700 -0.112 0.000 0.788 59 R N -0.681 119.565 120.500 -0.423 0.000 2.808 59 R HA 0.508 5.335 4.340 0.812 0.000 0.272 59 R C -2.745 173.186 176.300 -0.615 0.000 0.995 59 R CA -2.296 53.494 56.100 -0.516 0.000 0.917 59 R CB 1.044 30.854 30.300 -0.818 0.000 1.217 59 R HN -0.119 nan 8.270 nan 0.000 0.471 60 P HA 0.051 nan 4.420 nan 0.000 0.272 60 P C -0.943 176.155 177.300 -0.337 0.000 1.240 60 P CA -0.144 62.744 63.100 -0.353 0.000 0.791 60 P CB 0.567 32.146 31.700 -0.202 0.000 0.978 61 W N 1.312 122.562 121.300 -0.083 0.000 2.538 61 W HA 0.316 5.466 4.660 0.817 0.000 0.322 61 W C -1.060 175.324 176.519 -0.225 0.000 1.028 61 W CA 0.066 57.407 57.345 -0.006 0.000 1.228 61 W CB 0.977 30.447 29.460 0.017 0.000 1.356 61 W HN 0.361 nan 8.180 nan 0.000 0.452 62 Y N 3.200 123.665 120.300 0.274 0.000 2.429 62 Y HA 0.406 5.442 4.550 0.811 0.000 0.342 62 Y C -1.834 174.023 175.900 -0.073 0.000 1.004 62 Y CA -2.562 55.580 58.100 0.071 0.000 1.075 62 Y CB 1.859 40.334 38.460 0.025 0.000 1.214 62 Y HN 0.048 nan 8.280 nan 0.000 0.455 63 P HA 0.268 nan 4.420 nan 0.000 0.284 63 P C -1.121 175.882 177.300 -0.494 0.000 1.253 63 P CA 0.033 63.038 63.100 -0.160 0.000 0.800 63 P CB 1.488 33.137 31.700 -0.086 0.000 0.961 64 H N -0.273 118.767 119.070 -0.050 0.000 3.012 64 H HA 0.416 5.458 4.556 0.810 0.000 0.367 64 H C -0.494 174.714 175.328 -0.201 0.000 1.211 64 H CA -0.842 55.136 56.048 -0.116 0.000 1.139 64 H CB 2.360 31.992 29.762 -0.216 0.000 1.838 64 H HN 0.242 nan 8.280 nan 0.000 0.550 65 V N -1.145 118.731 119.914 -0.064 0.000 2.960 65 V HA 0.849 5.456 4.120 0.812 0.000 0.315 65 V C 0.497 176.417 176.094 -0.289 0.000 1.087 65 V CA -1.146 61.037 62.300 -0.196 0.000 0.982 65 V CB 1.386 33.116 31.823 -0.156 0.000 1.039 65 V HN 0.971 nan 8.190 nan 0.000 0.437 66 A N 2.761 125.203 122.820 -0.631 0.000 2.546 66 A HA 0.533 5.341 4.320 0.812 0.000 0.243 66 A C 0.709 177.930 177.584 -0.606 0.000 1.063 66 A CA 0.551 52.054 52.037 -0.889 0.000 0.757 66 A CB -0.469 17.326 19.000 -2.008 0.000 0.991 66 A HN 1.802 nan 8.150 nan 0.000 0.503 67 S N 3.720 119.187 115.700 -0.389 0.000 2.438 67 S HA 0.519 5.477 4.470 0.812 0.000 0.316 67 S C -0.079 174.339 174.600 -0.304 0.000 1.084 67 S CA -0.831 57.211 58.200 -0.264 0.000 1.107 67 S CB 0.490 63.636 63.200 -0.090 0.000 0.981 67 S HN 0.705 nan 8.310 nan 0.000 0.466 71 R N 1.376 121.995 120.500 0.197 0.000 2.594 71 R HA 0.276 5.103 4.340 0.812 0.000 0.272 71 R C 0.788 177.143 176.300 0.092 0.000 1.074 71 R CA 0.293 56.526 56.100 0.223 0.000 1.105 71 R CB 0.549 31.080 30.300 0.385 0.000 1.008 71 R HN 0.062 nan 8.270 nan 0.000 0.472 72 R N 1.114 121.485 120.500 -0.215 0.000 2.716 72 R HA 0.109 4.936 4.340 0.812 0.000 0.186 72 R C 1.239 176.904 176.300 -1.059 0.000 0.830 72 R CA 0.397 56.148 56.100 -0.581 0.000 1.059 72 R CB 0.285 30.428 30.300 -0.262 0.000 1.531 72 R HN 0.396 nan 8.270 nan 0.000 0.633 73 V N 0.927 120.506 119.914 -0.558 0.000 3.137 73 V HA 0.168 4.775 4.120 0.812 0.000 0.236 73 V C -0.180 175.897 176.094 -0.028 0.000 1.260 73 V CA 0.348 62.453 62.300 -0.326 0.000 1.244 73 V CB 0.231 31.971 31.823 -0.140 0.000 1.016 73 V HN 0.190 nan 8.190 nan 0.000 0.477 74 N N 2.608 121.372 118.700 0.107 0.000 2.437 74 N HA 0.389 5.617 4.740 0.812 0.000 0.259 74 N C -2.844 172.887 175.510 0.367 0.000 0.983 74 N CA -1.296 51.885 53.050 0.217 0.000 0.937 74 N CB 1.574 40.144 38.487 0.140 0.000 1.122 74 N HN 0.250 nan 8.380 nan 0.000 0.499 75 P HA 0.157 nan 4.420 nan 0.000 0.272 75 P C -2.671 174.689 177.300 0.099 0.000 1.230 75 P CA -1.207 61.969 63.100 0.127 0.000 0.788 75 P CB -0.010 31.655 31.700 -0.059 0.000 0.949 76 P HA 0.081 nan 4.420 nan 0.000 0.267 76 P C -1.652 175.789 177.300 0.235 0.000 1.205 76 P CA -1.083 62.061 63.100 0.073 0.000 0.765 76 P CB -0.550 30.982 31.700 -0.281 0.000 0.828 77 P HA -0.085 nan 4.420 nan 0.000 0.233 77 P C -0.046 177.374 177.300 0.200 0.000 1.167 77 P CA 1.209 64.479 63.100 0.284 0.000 0.770 77 P CB 0.439 32.262 31.700 0.204 0.000 0.837 78 E N -2.954 117.426 120.200 0.300 0.000 2.423 78 E HA 0.532 5.369 4.350 0.812 0.000 0.280 78 E C -1.419 175.510 176.600 0.548 0.000 1.030 78 E CA -0.882 55.644 56.400 0.210 0.000 0.812 78 E CB 1.323 31.192 29.700 0.280 0.000 1.313 78 E HN -0.320 nan 8.360 nan 0.000 0.456 79 T N 0.203 115.054 114.554 0.494 0.000 2.887 79 T HA 0.806 5.643 4.350 0.812 0.000 0.292 79 T C -1.970 172.920 174.700 0.317 0.000 1.087 79 T CA -0.528 61.792 62.100 0.366 0.000 1.009 79 T CB 1.044 70.100 68.868 0.312 0.000 1.203 79 T HN 0.633 nan 8.240 nan 0.000 0.518 80 W N 2.954 124.208 121.300 -0.077 0.000 3.059 80 W HA 0.641 5.780 4.660 0.797 0.000 0.329 80 W C -2.207 174.124 176.519 -0.314 0.000 1.246 80 W CA -1.409 55.702 57.345 -0.390 0.000 1.190 80 W CB 0.032 28.829 29.460 -1.105 0.000 1.423 80 W HN 0.654 nan 8.180 nan 0.000 0.571 81 L N 1.191 122.363 121.223 -0.085 0.000 2.352 81 L HA 1.040 5.867 4.340 0.812 0.000 0.269 81 L C -0.312 176.529 176.870 -0.049 0.000 1.034 81 L CA -1.184 53.599 54.840 -0.094 0.000 0.806 81 L CB 1.412 43.423 42.059 -0.080 0.000 1.244 81 L HN 0.886 nan 8.230 nan 0.000 0.447 82 A N 2.964 125.715 122.820 -0.115 0.000 2.386 82 A HA 0.863 5.670 4.320 0.812 0.000 0.311 82 A C -1.034 176.587 177.584 0.062 0.000 1.068 82 A CA -0.535 51.428 52.037 -0.123 0.000 0.743 82 A CB 1.223 19.789 19.000 -0.724 0.000 1.258 82 A HN 0.766 nan 8.150 nan 0.000 0.429 83 L N 2.294 123.626 121.223 0.181 0.000 2.319 83 L HA 0.704 5.532 4.340 0.812 0.000 0.281 83 L C 0.589 177.720 176.870 0.435 0.000 1.005 83 L CA -0.085 54.936 54.840 0.300 0.000 0.828 83 L CB 1.920 44.107 42.059 0.213 0.000 1.227 83 L HN 0.922 nan 8.230 nan 0.000 0.415 84 G N 2.332 111.457 108.800 0.542 0.000 2.866 84 G HA2 0.580 5.028 3.960 0.812 0.000 0.289 84 G HA3 0.580 5.028 3.960 0.812 0.000 0.289 84 G C -2.685 172.546 174.900 0.552 0.000 1.396 84 G CA -0.733 44.706 45.100 0.565 0.000 0.848 84 G HN 0.292 nan 8.290 nan 0.000 0.515 85 P HA 0.222 nan 4.420 nan 0.000 0.261 85 P C -0.295 177.110 177.300 0.176 0.000 1.268 85 P CA 0.458 63.675 63.100 0.196 0.000 0.833 85 P CB 0.881 32.520 31.700 -0.102 0.000 1.231 86 E N 0.093 120.351 120.200 0.097 0.000 2.227 86 E HA 0.190 5.027 4.350 0.812 0.000 0.268 86 E C 0.568 177.045 176.600 -0.205 0.000 0.907 86 E CA -0.634 55.677 56.400 -0.148 0.000 0.786 86 E CB 2.516 32.060 29.700 -0.260 0.000 1.191 86 E HN -0.102 nan 8.360 nan 0.000 0.411 87 K N 1.610 121.623 120.400 -0.645 0.000 2.062 87 K HA -0.017 4.791 4.320 0.812 0.000 0.205 87 K C 0.157 176.706 176.600 -0.086 0.000 1.051 87 K CA 1.123 56.989 56.287 -0.702 0.000 0.941 87 K CB 0.423 32.517 32.500 -0.677 0.000 0.719 87 K HN 0.229 nan 8.250 nan 0.000 0.440 88 R N -0.127 120.384 120.500 0.017 0.000 2.534 88 R HA 0.366 5.193 4.340 0.812 0.000 0.301 88 R C -0.810 175.580 176.300 0.150 0.000 0.961 88 R CA -0.112 56.070 56.100 0.138 0.000 0.871 88 R CB 1.968 32.295 30.300 0.045 0.000 1.170 88 R HN 0.393 nan 8.270 nan 0.000 0.446 89 G N 1.832 110.730 108.800 0.164 0.000 2.705 89 G HA2 -0.283 4.164 3.960 0.812 0.000 0.686 89 G HA3 -0.283 4.164 3.960 0.812 0.000 0.686 89 G C -0.521 174.299 174.900 -0.133 0.000 1.285 89 G CA 0.100 45.204 45.100 0.005 0.000 0.800 89 G HN 0.880 nan 8.290 nan 0.000 0.611 90 Y N -2.321 117.798 120.300 -0.301 0.000 2.532 90 Y HA 0.421 5.460 4.550 0.815 0.000 0.282 90 Y C 1.899 177.707 175.900 -0.154 0.000 1.013 90 Y CA 0.485 58.395 58.100 -0.317 0.000 1.159 90 Y CB -0.105 37.908 38.460 -0.746 0.000 1.393 90 Y HN 0.452 nan 8.280 nan 0.000 0.580 91 K N 0.966 120.887 120.400 -0.799 0.000 2.283 91 K HA 0.031 4.838 4.320 0.812 0.000 0.202 91 K C 1.253 177.716 176.600 -0.228 0.000 1.048 91 K CA 1.363 57.341 56.287 -0.514 0.000 0.948 91 K CB -0.039 32.160 32.500 -0.502 0.000 0.742 91 K HN 0.222 nan 8.250 nan 0.000 0.458 92 S N -0.034 115.488 115.700 -0.296 0.000 2.593 92 S HA 0.078 5.035 4.470 0.812 0.000 0.217 92 S C -0.488 173.704 174.600 -0.681 0.000 0.966 92 S CA 0.275 58.176 58.200 -0.497 0.000 0.914 92 S CB 0.007 62.799 63.200 -0.680 0.000 0.776 92 S HN 0.170 nan 8.310 nan 0.000 0.523 93 Y N -0.018 120.307 120.300 0.042 0.000 2.609 93 Y HA 0.644 5.681 4.550 0.811 0.000 0.342 93 Y C 0.198 176.205 175.900 0.179 0.000 1.058 93 Y CA -1.841 56.315 58.100 0.093 0.000 1.055 93 Y CB 0.565 39.087 38.460 0.103 0.000 1.292 93 Y HN -0.050 nan 8.280 nan 0.000 0.476 94 A N 1.977 124.980 122.820 0.304 0.000 2.555 94 A HA 0.378 5.186 4.320 0.812 0.000 0.233 94 A C -0.376 177.415 177.584 0.345 0.000 1.060 94 A CA 0.372 52.498 52.037 0.148 0.000 0.759 94 A CB -0.433 18.746 19.000 0.299 0.000 0.995 94 A HN 0.827 nan 8.150 nan 0.000 0.506 95 H N -0.649 118.362 119.070 -0.098 0.000 3.042 95 H HA 0.611 5.653 4.556 0.810 0.000 0.346 95 H C -1.216 174.009 175.328 -0.172 0.000 1.294 95 H CA -0.649 55.405 56.048 0.009 0.000 1.141 95 H CB 0.542 30.384 29.762 0.134 0.000 1.872 95 H HN 0.448 nan 8.280 nan 0.000 0.541 96 S N -0.216 115.522 115.700 0.064 0.000 2.617 96 S HA 0.714 5.671 4.470 0.812 0.000 0.283 96 S C 0.312 175.006 174.600 0.157 0.000 1.189 96 S CA -0.103 58.157 58.200 0.099 0.000 1.036 96 S CB 1.584 64.946 63.200 0.271 0.000 1.014 96 S HN 0.872 nan 8.310 nan 0.000 0.522 97 G N 0.274 109.178 108.800 0.173 0.000 2.612 97 G HA2 0.605 5.052 3.960 0.812 0.000 0.298 97 G HA3 0.605 5.052 3.960 0.812 0.000 0.298 97 G C -1.630 173.344 174.900 0.124 0.000 1.336 97 G CA -0.497 44.642 45.100 0.064 0.000 0.953 97 G HN 0.597 nan 8.290 nan 0.000 0.482 98 V N 1.169 121.057 119.914 -0.044 0.000 2.384 98 V HA 0.568 5.175 4.120 0.812 0.000 0.287 98 V C -0.933 175.136 176.094 -0.043 0.000 1.020 98 V CA -0.499 61.835 62.300 0.056 0.000 0.850 98 V CB 0.775 32.608 31.823 0.016 0.000 0.987 98 V HN 0.564 nan 8.190 nan 0.000 0.436 99 F N 4.591 124.576 119.950 0.057 0.000 2.522 99 F HA 0.687 5.689 4.527 0.793 0.000 0.324 99 F C -0.037 175.792 175.800 0.049 0.000 1.077 99 F CA -0.688 57.377 58.000 0.107 0.000 0.944 99 F CB 2.051 41.051 39.000 0.001 0.000 1.175 99 F HN 0.334 nan 8.300 nan 0.000 0.468 100 I N 1.688 122.404 120.570 0.243 0.000 2.498 100 I HA 0.840 5.498 4.170 0.812 0.000 0.290 100 I C -0.522 175.482 176.117 -0.188 0.000 1.032 100 I CA 0.007 61.378 61.300 0.118 0.000 1.073 100 I CB 1.481 39.641 38.000 0.267 0.000 1.251 100 I HN 0.691 nan 8.210 nan 0.000 0.426 101 G N 3.328 111.901 108.800 -0.378 0.000 2.911 101 G HA2 0.386 4.833 3.960 0.812 0.000 0.299 101 G HA3 0.386 4.833 3.960 0.812 0.000 0.299 101 G C 0.451 175.080 174.900 -0.452 0.000 1.283 101 G CA -0.069 44.406 45.100 -1.042 0.000 0.805 101 G HN 0.724 nan 8.290 nan 0.000 0.548 102 G N -0.788 107.887 108.800 -0.208 0.000 2.470 102 G HA2 -0.115 4.332 3.960 0.812 0.000 0.220 102 G HA3 -0.115 4.332 3.960 0.812 0.000 0.220 102 G C 1.467 176.444 174.900 0.128 0.000 1.121 102 G CA 0.961 46.144 45.100 0.139 0.000 0.766 102 G HN 0.493 nan 8.290 nan 0.000 0.553 103 R N -0.138 120.412 120.500 0.084 0.000 2.313 103 R HA 0.343 5.171 4.340 0.812 0.000 0.199 103 R C 1.371 177.759 176.300 0.146 0.000 0.958 103 R CA 0.724 56.891 56.100 0.112 0.000 1.047 103 R CB -0.087 30.273 30.300 0.101 0.000 0.955 103 R HN 0.425 nan 8.270 nan 0.000 0.481 104 G N 0.136 109.038 108.800 0.171 0.000 2.445 104 G HA2 -0.205 4.242 3.960 0.812 0.000 0.212 104 G HA3 -0.205 4.242 3.960 0.812 0.000 0.212 104 G C -0.916 174.005 174.900 0.034 0.000 1.217 104 G CA -0.550 44.679 45.100 0.215 0.000 1.002 104 G HN 0.080 nan 8.290 nan 0.000 0.574 105 L N 1.075 122.217 121.223 -0.134 0.000 2.344 105 L HA 0.754 5.581 4.340 0.812 0.000 0.272 105 L C 0.686 177.554 176.870 -0.003 0.000 1.035 105 L CA -0.195 54.553 54.840 -0.154 0.000 0.807 105 L CB 1.863 43.675 42.059 -0.412 0.000 1.237 105 L HN 1.176 nan 8.230 nan 0.000 0.442 106 S N 0.561 116.290 115.700 0.050 0.000 2.570 106 S HA 0.754 5.711 4.470 0.812 0.000 0.270 106 S C -1.130 173.540 174.600 0.117 0.000 1.149 106 S CA -0.794 57.438 58.200 0.053 0.000 0.837 106 S CB 2.131 65.254 63.200 -0.128 0.000 1.124 106 S HN 0.197 nan 8.310 nan 0.000 0.465 107 V N 1.651 121.656 119.914 0.152 0.000 2.443 107 V HA 0.671 5.278 4.120 0.812 0.000 0.293 107 V C -0.376 175.903 176.094 0.308 0.000 1.021 107 V CA -0.489 61.979 62.300 0.280 0.000 0.848 107 V CB 1.280 33.292 31.823 0.317 0.000 0.998 107 V HN 0.926 nan 8.190 nan 0.000 0.424 108 R N 3.049 123.684 120.500 0.225 0.000 2.837 108 R HA 0.642 5.469 4.340 0.812 0.000 0.271 108 R C -1.522 174.647 176.300 -0.217 0.000 0.993 108 R CA -0.624 55.442 56.100 -0.057 0.000 0.931 108 R CB 2.604 32.621 30.300 -0.471 0.000 1.206 108 R HN 0.589 nan 8.270 nan 0.000 0.474 109 F N 3.165 122.644 119.950 -0.785 0.000 2.427 109 F HA 0.559 5.572 4.527 0.809 0.000 0.346 109 F C -1.034 174.493 175.800 -0.454 0.000 1.120 109 F CA -0.800 56.682 58.000 -0.865 0.000 1.033 109 F CB 0.859 39.041 39.000 -1.364 0.000 1.126 109 F HN 0.180 nan 8.300 nan 0.000 0.462 110 I N 7.448 127.344 120.570 -1.124 0.000 2.498 110 I HA 0.369 5.026 4.170 0.812 0.000 0.290 110 I C -1.312 174.317 176.117 -0.814 0.000 1.032 110 I CA -0.924 59.882 61.300 -0.823 0.000 1.073 110 I CB 1.629 39.096 38.000 -0.889 0.000 1.251 110 I HN 0.456 nan 8.210 nan 0.000 0.426 111 L N 6.305 127.299 121.223 -0.381 0.000 2.377 111 L HA 0.383 5.210 4.340 0.812 0.000 0.270 111 L C 0.306 177.132 176.870 -0.073 0.000 0.991 111 L CA -0.489 54.242 54.840 -0.182 0.000 0.851 111 L CB 1.126 43.137 42.059 -0.079 0.000 1.218 111 L HN 0.362 nan 8.230 nan 0.000 0.420 112 K N 1.347 121.729 120.400 -0.030 0.000 2.234 112 K HA 0.039 4.846 4.320 0.812 0.000 0.251 112 K C 0.933 177.515 176.600 -0.031 0.000 1.011 112 K CA -0.080 56.200 56.287 -0.013 0.000 0.889 112 K CB 0.644 33.144 32.500 0.000 0.000 1.011 112 K HN 0.649 nan 8.250 nan 0.000 0.505 113 D N 0.703 121.086 120.400 -0.028 0.000 2.182 113 D HA -0.206 4.921 4.640 0.812 0.000 0.201 113 D C 1.020 177.286 176.300 -0.057 0.000 0.986 113 D CA 1.483 55.459 54.000 -0.041 0.000 0.847 113 D CB -0.180 40.600 40.800 -0.033 0.000 0.942 113 D HN 0.584 nan 8.370 nan 0.000 0.467 114 E N 0.410 120.571 120.200 -0.066 0.000 2.160 114 E HA -0.058 4.779 4.350 0.812 0.000 0.195 114 E C 0.919 177.445 176.600 -0.122 0.000 0.991 114 E CA 1.060 57.403 56.400 -0.095 0.000 0.810 114 E CB -0.169 29.463 29.700 -0.114 0.000 0.742 114 E HN 0.394 nan 8.360 nan 0.000 0.466 115 A N 1.203 123.955 122.820 -0.113 0.000 3.077 115 A HA 0.125 4.932 4.320 0.812 0.000 0.255 115 A C 1.170 178.697 177.584 -0.095 0.000 1.728 115 A CA -0.017 51.938 52.037 -0.135 0.000 1.383 115 A CB -0.901 18.046 19.000 -0.089 0.000 1.097 115 A HN 0.142 nan 8.150 nan 0.000 0.634 116 I N -0.224 120.287 120.570 -0.098 0.000 2.127 116 I HA -0.208 4.449 4.170 0.812 0.000 0.241 116 I C 2.210 178.297 176.117 -0.050 0.000 1.075 116 I CA 1.186 62.445 61.300 -0.068 0.000 1.334 116 I CB -0.068 37.892 38.000 -0.067 0.000 1.040 116 I HN 0.428 nan 8.210 nan 0.000 0.405 117 E N 0.745 120.912 120.200 -0.054 0.000 2.072 117 E HA -0.184 4.653 4.350 0.812 0.000 0.191 117 E C 2.058 178.658 176.600 0.000 0.000 0.985 117 E CA 1.087 57.473 56.400 -0.024 0.000 0.801 117 E CB -0.276 29.411 29.700 -0.021 0.000 0.750 117 E HN 0.560 nan 8.360 nan 0.000 0.452 118 E N 0.553 120.753 120.200 0.001 0.000 2.150 118 E HA -0.097 4.740 4.350 0.812 0.000 0.193 118 E C 2.163 178.794 176.600 0.051 0.000 0.985 118 E CA 0.370 56.797 56.400 0.044 0.000 0.814 118 E CB -0.071 29.676 29.700 0.078 0.000 0.752 118 E HN 0.179 nan 8.360 nan 0.000 0.466 119 R N 1.068 121.582 120.500 0.022 0.000 2.092 119 R HA -0.110 4.717 4.340 0.812 0.000 0.231 119 R C 2.427 178.743 176.300 0.027 0.000 1.119 119 R CA 1.137 57.252 56.100 0.026 0.000 0.970 119 R CB -0.193 30.100 30.300 -0.012 0.000 0.864 119 R HN 0.023 nan 8.270 nan 0.000 0.440 120 K N 1.150 121.557 120.400 0.011 0.000 2.063 120 K HA -0.163 4.644 4.320 0.812 0.000 0.208 120 K C 1.475 178.102 176.600 0.044 0.000 1.048 120 K CA 1.894 58.189 56.287 0.014 0.000 0.928 120 K CB -0.069 32.432 32.500 0.002 0.000 0.713 120 K HN 0.243 nan 8.250 nan 0.000 0.442 121 N N 0.420 119.153 118.700 0.056 0.000 2.058 121 N HA -0.172 5.056 4.740 0.812 0.000 0.191 121 N C 1.806 177.396 175.510 0.134 0.000 1.037 121 N CA 1.068 54.166 53.050 0.080 0.000 0.848 121 N CB -0.124 38.399 38.487 0.061 0.000 1.021 121 N HN 0.067 nan 8.380 nan 0.000 0.422 122 L N 1.112 122.421 121.223 0.143 0.000 2.093 122 L HA 0.065 4.893 4.340 0.812 0.000 0.208 122 L C 2.173 179.198 176.870 0.257 0.000 1.085 122 L CA 1.447 56.419 54.840 0.221 0.000 0.755 122 L CB -0.969 41.223 42.059 0.221 0.000 0.904 122 L HN 0.132 nan 8.230 nan 0.000 0.435 123 G N -0.834 108.055 108.800 0.149 0.000 2.440 123 G HA2 -0.351 4.097 3.960 0.812 0.000 0.218 123 G HA3 -0.351 4.097 3.960 0.812 0.000 0.218 123 G C 1.801 176.746 174.900 0.075 0.000 1.154 123 G CA 0.869 46.021 45.100 0.088 0.000 0.767 123 G HN 0.415 nan 8.290 nan 0.000 0.552 124 R N -1.006 119.549 120.500 0.091 0.000 2.092 124 R HA -0.026 4.802 4.340 0.812 0.000 0.231 124 R C 1.442 177.804 176.300 0.103 0.000 1.119 124 R CA 0.462 56.606 56.100 0.073 0.000 0.970 124 R CB -0.319 30.024 30.300 0.072 0.000 0.864 124 R HN 0.435 nan 8.270 nan 0.000 0.440 128 R N 1.489 121.878 120.500 -0.186 0.000 2.265 128 R HA 0.367 5.194 4.340 0.812 0.000 0.194 128 R C -0.003 176.152 176.300 -0.242 0.000 0.931 128 R CA 0.914 56.917 56.100 -0.162 0.000 1.032 128 R CB 0.245 30.486 30.300 -0.099 0.000 0.980 128 R HN 0.417 nan 8.270 nan 0.000 0.497 129 S N -0.096 115.335 115.700 -0.449 0.000 2.740 129 S HA 0.173 5.130 4.470 0.812 0.000 0.244 129 S C 1.065 175.426 174.600 -0.398 0.000 1.101 129 S CA -0.249 57.642 58.200 -0.515 0.000 1.123 129 S CB 1.402 63.988 63.200 -1.025 0.000 1.012 129 S HN 0.388 nan 8.310 nan 0.000 0.491 130 G N 3.604 112.275 108.800 -0.214 0.000 2.476 130 G HA2 -0.175 4.272 3.960 0.812 0.000 0.218 130 G HA3 -0.175 4.272 3.960 0.812 0.000 0.218 130 G C -0.944 173.985 174.900 0.047 0.000 1.164 130 G CA 1.117 46.179 45.100 -0.063 0.000 0.768 130 G HN 0.423 nan 8.290 nan 0.000 0.560 131 P HA -0.003 nan 4.420 nan 0.000 0.217 131 P C 2.175 179.534 177.300 0.098 0.000 1.150 131 P CA 1.887 65.023 63.100 0.061 0.000 0.832 131 P CB -0.144 31.576 31.700 0.034 0.000 0.787 132 A N -1.305 121.565 122.820 0.084 0.000 1.930 132 A HA -0.184 4.623 4.320 0.812 0.000 0.217 132 A C 2.094 179.853 177.584 0.291 0.000 1.175 132 A CA 1.200 53.343 52.037 0.177 0.000 0.627 132 A CB -1.805 17.322 19.000 0.212 0.000 0.815 132 A HN 0.149 nan 8.150 nan 0.000 0.443 133 F N 0.904 120.916 119.950 0.103 0.000 2.134 133 F HA -0.148 4.866 4.527 0.811 0.000 0.299 133 F C 2.266 178.250 175.800 0.307 0.000 1.097 133 F CA 2.029 60.189 58.000 0.267 0.000 1.264 133 F CB 0.002 39.077 39.000 0.125 0.000 1.001 133 F HN 0.194 nan 8.300 nan 0.000 0.479 134 E N 0.203 120.582 120.200 0.298 0.000 2.110 134 E HA -0.285 4.552 4.350 0.812 0.000 0.193 134 E C 2.139 178.772 176.600 0.055 0.000 0.988 134 E CA 1.302 57.794 56.400 0.153 0.000 0.804 134 E CB -0.621 29.168 29.700 0.148 0.000 0.745 134 E HN 0.624 nan 8.360 nan 0.000 0.458 135 Q N -0.679 119.181 119.800 0.100 0.000 2.119 135 Q HA -0.166 4.661 4.340 0.812 0.000 0.201 135 Q C 1.978 178.024 176.000 0.077 0.000 0.972 135 Q CA 1.375 57.225 55.803 0.079 0.000 0.847 135 Q CB -0.209 28.596 28.738 0.111 0.000 0.903 135 Q HN 0.333 nan 8.270 nan 0.000 0.433 136 W N 1.373 122.629 121.300 -0.073 0.000 2.379 136 W HA -0.126 5.021 4.660 0.811 0.000 0.307 136 W C 2.111 178.524 176.519 -0.177 0.000 1.200 136 W CA 1.660 58.941 57.345 -0.106 0.000 1.297 136 W CB -0.113 29.295 29.460 -0.088 0.000 1.140 136 W HN -0.011 nan 8.180 nan 0.000 0.507 137 K N 0.950 121.148 120.400 -0.337 0.000 2.063 137 K HA -0.283 4.524 4.320 0.812 0.000 0.208 137 K C 2.293 178.666 176.600 -0.378 0.000 1.048 137 K CA 1.990 57.964 56.287 -0.521 0.000 0.928 137 K CB -0.474 31.813 32.500 -0.354 0.000 0.713 137 K HN 0.110 nan 8.250 nan 0.000 0.442 138 K N 0.933 121.195 120.400 -0.230 0.000 2.057 138 K HA -0.185 4.622 4.320 0.812 0.000 0.207 138 K C 1.830 178.305 176.600 -0.208 0.000 1.049 138 K CA 1.633 57.818 56.287 -0.170 0.000 0.931 138 K CB 0.044 32.485 32.500 -0.097 0.000 0.714 138 K HN 0.086 nan 8.250 nan 0.000 0.440 139 K N 0.392 120.643 120.400 -0.249 0.000 2.057 139 K HA -0.096 4.711 4.320 0.812 0.000 0.207 139 K C 1.905 178.305 176.600 -0.333 0.000 1.049 139 K CA 1.520 57.657 56.287 -0.250 0.000 0.931 139 K CB -0.021 32.351 32.500 -0.212 0.000 0.714 139 K HN 0.201 nan 8.250 nan 0.000 0.440 140 V N -2.435 117.175 119.914 -0.507 0.000 3.461 140 V HA 0.200 4.807 4.120 0.812 0.000 0.267 140 V C 1.068 176.970 176.094 -0.319 0.000 1.186 140 V CA 0.713 62.714 62.300 -0.499 0.000 1.154 140 V CB -0.873 30.557 31.823 -0.656 0.000 0.802 140 V HN 0.488 nan 8.190 nan 0.000 0.474 141 G N 1.089 109.747 108.800 -0.236 0.000 2.536 141 G HA2 -0.375 4.072 3.960 0.812 0.000 0.277 141 G HA3 -0.375 4.072 3.960 0.812 0.000 0.277 141 G C 0.070 174.947 174.900 -0.037 0.000 1.155 141 G CA 0.490 45.507 45.100 -0.140 0.000 0.960 141 G HN 0.641 nan 8.290 nan 0.000 0.544 142 D N 1.305 121.736 120.400 0.051 0.000 2.845 142 D HA 0.429 5.556 4.640 0.812 0.000 0.235 142 D C 0.439 176.845 176.300 0.178 0.000 1.158 142 D CA -0.373 53.678 54.000 0.085 0.000 0.990 142 D CB -0.417 40.425 40.800 0.070 0.000 1.094 142 D HN 0.459 nan 8.370 nan 0.000 0.486 143 L N 2.612 123.881 121.223 0.076 0.000 2.418 143 L HA 0.252 5.079 4.340 0.812 0.000 0.274 143 L C -0.124 176.667 176.870 -0.133 0.000 1.135 143 L CA 0.210 54.994 54.840 -0.094 0.000 0.870 143 L CB 0.222 42.193 42.059 -0.146 0.000 1.154 143 L HN 0.014 nan 8.230 nan 0.000 0.462 144 R N 2.830 123.246 120.500 -0.139 0.000 2.732 144 R HA 0.373 5.201 4.340 0.812 0.000 0.278 144 R C -1.040 175.194 176.300 -0.111 0.000 0.976 144 R CA -0.869 55.122 56.100 -0.182 0.000 0.963 144 R CB 1.169 31.266 30.300 -0.339 0.000 1.150 144 R HN 0.518 nan 8.270 nan 0.000 0.478 145 D N 1.357 121.659 120.400 -0.162 0.000 2.373 145 D HA 0.168 5.295 4.640 0.812 0.000 0.227 145 D C 0.141 176.357 176.300 -0.140 0.000 1.091 145 D CA -0.386 53.603 54.000 -0.018 0.000 0.840 145 D CB 0.353 41.196 40.800 0.072 0.000 1.060 145 D HN 0.345 nan 8.370 nan 0.000 0.502 146 F N 1.615 121.481 119.950 -0.140 0.000 2.710 146 F HA 0.157 5.162 4.527 0.797 0.000 0.298 146 F C 2.406 177.888 175.800 -0.531 0.000 1.137 146 F CA 0.211 58.068 58.000 -0.238 0.000 1.444 146 F CB 0.294 39.165 39.000 -0.216 0.000 1.111 146 F HN 0.522 nan 8.300 nan 0.000 0.580 147 G N 1.558 110.181 108.800 -0.296 0.000 2.491 147 G HA2 -0.245 4.203 3.960 0.812 0.000 0.218 147 G HA3 -0.245 4.203 3.960 0.812 0.000 0.218 147 G C -0.800 173.864 174.900 -0.392 0.000 1.180 147 G CA 0.804 45.608 45.100 -0.493 0.000 0.774 147 G HN 0.216 nan 8.290 nan 0.000 0.562 148 P HA 0.046 nan 4.420 nan 0.000 0.226 148 P C 1.520 178.777 177.300 -0.073 0.000 1.153 148 P CA 0.974 64.028 63.100 -0.076 0.000 0.777 148 P CB 0.069 31.752 31.700 -0.029 0.000 0.794 149 V N -5.739 114.104 119.914 -0.118 0.000 3.271 149 V HA 0.202 4.809 4.120 0.812 0.000 0.327 149 V C 1.491 177.637 176.094 0.087 0.000 1.389 149 V CA 0.228 62.511 62.300 -0.028 0.000 1.156 149 V CB -1.424 30.362 31.823 -0.061 0.000 1.103 149 V HN 0.040 nan 8.190 nan 0.000 0.453 150 H N 1.242 120.347 119.070 0.059 0.000 2.518 150 H HA 0.003 5.044 4.556 0.808 0.000 0.292 150 H C 1.109 176.483 175.328 0.076 0.000 1.068 150 H CA 1.769 57.859 56.048 0.071 0.000 1.275 150 H CB 0.013 29.813 29.762 0.064 0.000 1.375 150 H HN 0.526 nan 8.280 nan 0.000 0.563 151 D N -0.415 120.091 120.400 0.177 0.000 2.431 151 D HA 0.028 5.156 4.640 0.812 0.000 0.213 151 D C -0.177 176.183 176.300 0.100 0.000 1.130 151 D CA 0.203 54.279 54.000 0.127 0.000 0.834 151 D CB 0.642 41.502 40.800 0.100 0.000 0.985 151 D HN 0.158 nan 8.370 nan 0.000 0.504 152 D N 1.261 121.719 120.400 0.097 0.000 2.468 152 D HA 0.165 5.292 4.640 0.812 0.000 0.272 152 D C -2.408 173.940 176.300 0.081 0.000 1.221 152 D CA -1.818 52.226 54.000 0.074 0.000 0.860 152 D CB 1.689 42.516 40.800 0.045 0.000 1.190 152 D HN -0.090 nan 8.370 nan 0.000 0.509 156 D N 3.363 123.735 120.400 -0.046 0.000 2.401 156 D HA 0.404 5.531 4.640 0.812 0.000 0.254 156 D C -1.683 174.519 176.300 -0.163 0.000 1.192 156 D CA -0.395 53.553 54.000 -0.087 0.000 0.885 156 D CB 0.798 41.562 40.800 -0.060 0.000 1.147 156 D HN 0.337 nan 8.370 nan 0.000 0.478 157 P HA 0.188 nan 4.420 nan 0.000 0.271 157 P C -2.620 174.492 177.300 -0.313 0.000 1.218 157 P CA -1.208 61.636 63.100 -0.428 0.000 0.780 157 P CB 0.201 31.302 31.700 -0.998 0.000 0.901 158 P HA 0.182 nan 4.420 nan 0.000 0.274 158 P C -0.239 176.948 177.300 -0.188 0.000 1.237 158 P CA -0.260 62.742 63.100 -0.164 0.000 0.793 158 P CB 0.809 32.444 31.700 -0.108 0.000 0.977 159 K N 0.487 120.794 120.400 -0.156 0.000 2.436 159 K HA 0.165 4.973 4.320 0.812 0.000 0.275 159 K C -0.147 176.312 176.600 -0.234 0.000 0.999 159 K CA -0.488 55.696 56.287 -0.171 0.000 0.980 159 K CB 0.140 32.560 32.500 -0.134 0.000 0.919 159 K HN 0.197 nan 8.250 nan 0.000 0.484 160 V N 3.714 123.437 119.914 -0.318 0.000 2.458 160 V HA -0.060 4.547 4.120 0.812 0.000 0.287 160 V C 0.753 176.527 176.094 -0.534 0.000 1.009 160 V CA 0.992 62.926 62.300 -0.609 0.000 1.091 160 V CB 0.142 31.548 31.823 -0.694 0.000 0.960 160 V HN 0.837 nan 8.190 nan 0.000 0.476 161 E N 3.754 123.628 120.200 -0.543 0.000 2.676 161 E HA 0.104 4.941 4.350 0.812 0.000 0.225 161 E C 0.162 176.693 176.600 -0.116 0.000 0.944 161 E CA -0.269 55.978 56.400 -0.255 0.000 1.156 161 E CB 0.567 30.195 29.700 -0.120 0.000 1.117 161 E HN 0.846 nan 8.360 nan 0.000 0.523 162 W N 1.121 122.441 121.300 0.033 0.000 2.093 162 W HA 0.317 5.463 4.660 0.811 0.000 0.352 162 W C 0.263 176.807 176.519 0.042 0.000 1.294 162 W CA -0.629 56.745 57.345 0.049 0.000 1.290 162 W CB 0.091 29.611 29.460 0.100 0.000 1.149 162 W HN -0.158 nan 8.180 nan 0.000 0.606 163 D N 2.869 123.513 120.400 0.408 0.000 2.339 163 D HA 0.081 5.209 4.640 0.812 0.000 0.256 163 D C -0.980 175.503 176.300 0.306 0.000 1.214 163 D CA -2.420 51.741 54.000 0.270 0.000 0.877 163 D CB 1.359 42.253 40.800 0.157 0.000 1.111 163 D HN -0.001 nan 8.370 nan 0.000 0.478 164 P HA -0.157 nan 4.420 nan 0.000 0.220 164 P C 1.387 178.670 177.300 -0.029 0.000 1.148 164 P CA 0.712 63.832 63.100 0.034 0.000 0.803 164 P CB 0.399 31.939 31.700 -0.267 0.000 0.782 165 R N 0.284 120.782 120.500 -0.005 0.000 2.066 165 R HA -0.069 4.759 4.340 0.812 0.000 0.232 165 R C 2.040 178.324 176.300 -0.028 0.000 1.131 165 R CA 1.434 57.513 56.100 -0.035 0.000 0.955 165 R CB -0.637 29.647 30.300 -0.026 0.000 0.851 165 R HN -0.015 nan 8.270 nan 0.000 0.432 166 V N 0.526 120.442 119.914 0.002 0.000 2.453 166 V HA -0.174 4.433 4.120 0.812 0.000 0.247 166 V C 1.952 177.993 176.094 -0.088 0.000 1.048 166 V CA 1.576 63.858 62.300 -0.030 0.000 1.049 166 V CB -0.593 31.229 31.823 -0.002 0.000 0.672 166 V HN 0.306 nan 8.190 nan 0.000 0.457 167 F N 1.932 121.736 119.950 -0.244 0.000 2.134 167 F HA -0.079 4.936 4.527 0.813 0.000 0.299 167 F C 2.219 177.799 175.800 -0.367 0.000 1.097 167 F CA 1.758 59.475 58.000 -0.471 0.000 1.264 167 F CB -0.590 37.807 39.000 -1.004 0.000 1.001 167 F HN 0.170 nan 8.300 nan 0.000 0.479 168 G N -0.291 108.489 108.800 -0.033 0.000 2.418 168 G HA2 -0.239 4.208 3.960 0.812 0.000 0.217 168 G HA3 -0.239 4.208 3.960 0.812 0.000 0.217 168 G C 1.470 176.309 174.900 -0.101 0.000 1.158 168 G CA 0.908 45.983 45.100 -0.041 0.000 0.771 168 G HN 0.445 nan 8.290 nan 0.000 0.545 169 E N 0.018 120.150 120.200 -0.112 0.000 2.049 169 E HA -0.199 4.638 4.350 0.812 0.000 0.198 169 E C 2.539 179.045 176.600 -0.157 0.000 1.007 169 E CA 1.062 57.396 56.400 -0.110 0.000 0.809 169 E CB -0.170 29.473 29.700 -0.095 0.000 0.749 169 E HN 0.356 nan 8.360 nan 0.000 0.450 170 R N 0.598 120.951 120.500 -0.245 0.000 2.081 170 R HA -0.148 4.679 4.340 0.812 0.000 0.235 170 R C 2.465 178.579 176.300 -0.310 0.000 1.131 170 R CA 0.874 56.795 56.100 -0.299 0.000 0.960 170 R CB -0.272 29.770 30.300 -0.430 0.000 0.856 170 R HN 0.109 nan 8.270 nan 0.000 0.436 171 L N -0.017 120.977 121.223 -0.383 0.000 2.083 171 L HA -0.020 4.807 4.340 0.812 0.000 0.209 171 L C 1.999 178.786 176.870 -0.138 0.000 1.083 171 L CA 2.287 56.957 54.840 -0.284 0.000 0.752 171 L CB -0.745 41.200 42.059 -0.189 0.000 0.899 171 L HN 0.302 nan 8.230 nan 0.000 0.433 172 G N -2.029 106.707 108.800 -0.106 0.000 2.464 172 G HA2 -0.158 4.290 3.960 0.812 0.000 0.217 172 G HA3 -0.158 4.290 3.960 0.812 0.000 0.217 172 G C 1.505 176.365 174.900 -0.066 0.000 1.138 172 G CA 0.758 45.822 45.100 -0.059 0.000 0.793 172 G HN 0.555 nan 8.290 nan 0.000 0.539 173 S N -0.853 114.793 115.700 -0.089 0.000 2.506 173 S HA 0.376 5.333 4.470 0.812 0.000 0.219 173 S C 0.701 175.253 174.600 -0.080 0.000 1.031 173 S CA -0.463 57.691 58.200 -0.076 0.000 0.911 173 S CB 0.045 63.200 63.200 -0.074 0.000 0.812 173 S HN 0.089 nan 8.310 nan 0.000 0.497 174 L N 2.111 123.273 121.223 -0.102 0.000 2.289 174 L HA 0.463 5.290 4.340 0.812 0.000 0.285 174 L C 1.114 177.934 176.870 -0.083 0.000 1.049 174 L CA -0.642 54.141 54.840 -0.095 0.000 0.804 174 L CB 1.341 43.329 42.059 -0.119 0.000 1.195 174 L HN 0.054 nan 8.230 nan 0.000 0.428 175 K N 0.742 121.103 120.400 -0.066 0.000 2.209 175 K HA -0.127 4.680 4.320 0.812 0.000 0.204 175 K C 1.600 178.166 176.600 -0.057 0.000 1.048 175 K CA 1.608 57.861 56.287 -0.057 0.000 0.940 175 K CB 0.079 32.550 32.500 -0.047 0.000 0.729 175 K HN 0.733 nan 8.250 nan 0.000 0.451 176 S N -0.657 115.006 115.700 -0.061 0.000 2.540 176 S HA 0.296 5.254 4.470 0.812 0.000 0.218 176 S C 0.567 175.128 174.600 -0.064 0.000 0.977 176 S CA -0.551 57.618 58.200 -0.052 0.000 0.918 176 S CB 0.428 63.603 63.200 -0.042 0.000 0.806 176 S HN 0.180 nan 8.310 nan 0.000 0.496 177 A N 1.955 124.718 122.820 -0.096 0.000 2.366 177 A HA 0.710 5.517 4.320 0.812 0.000 0.249 177 A C 0.520 178.051 177.584 -0.088 0.000 1.084 177 A CA 0.050 52.006 52.037 -0.134 0.000 0.794 177 A CB 0.313 19.183 19.000 -0.218 0.000 1.034 177 A HN 1.112 nan 8.150 nan 0.000 0.491 178 S N -0.468 115.189 115.700 -0.072 0.000 2.615 178 S HA 0.650 5.607 4.470 0.812 0.000 0.269 178 S C -1.346 173.312 174.600 0.095 0.000 1.161 178 S CA -0.661 57.542 58.200 0.005 0.000 0.817 178 S CB 0.993 64.213 63.200 0.033 0.000 1.131 178 S HN 1.609 nan 8.310 nan 0.000 0.467 179 L N 1.280 122.573 121.223 0.115 0.000 2.386 179 L HA 0.870 5.697 4.340 0.812 0.000 0.271 179 L C -1.837 175.084 176.870 0.085 0.000 0.993 179 L CA -0.002 54.958 54.840 0.199 0.000 0.819 179 L CB 1.952 44.147 42.059 0.228 0.000 1.294 179 L HN 0.954 nan 8.230 nan 0.000 0.414 180 D N 5.301 125.774 120.400 0.121 0.000 2.337 180 D HA 0.356 5.483 4.640 0.812 0.000 0.238 180 D C -1.393 174.968 176.300 0.102 0.000 1.331 180 D CA -0.096 53.921 54.000 0.029 0.000 0.967 180 D CB 0.665 41.509 40.800 0.073 0.000 1.382 180 D HN 0.559 nan 8.370 nan 0.000 0.549 181 I N 0.031 120.647 120.570 0.078 0.000 2.689 181 I HA 1.035 5.692 4.170 0.812 0.000 0.299 181 I C 0.312 176.438 176.117 0.016 0.000 1.059 181 I CA -0.662 60.726 61.300 0.147 0.000 1.055 181 I CB 2.378 40.517 38.000 0.232 0.000 1.243 181 I HN 0.368 nan 8.210 nan 0.000 0.425 182 G N 3.306 112.087 108.800 -0.032 0.000 2.452 182 G HA2 0.394 4.841 3.960 0.812 0.000 0.224 182 G HA3 0.394 4.841 3.960 0.812 0.000 0.224 182 G C -2.033 172.574 174.900 -0.489 0.000 1.208 182 G CA -0.752 44.121 45.100 -0.379 0.000 0.946 182 G HN 0.568 nan 8.290 nan 0.000 0.481 183 F N 0.728 120.874 119.950 0.327 0.000 2.565 183 F HA 0.701 5.709 4.527 0.801 0.000 0.313 183 F C 0.578 176.516 175.800 0.229 0.000 1.091 183 F CA -0.854 57.284 58.000 0.229 0.000 0.915 183 F CB 2.060 41.119 39.000 0.099 0.000 1.208 183 F HN 0.248 nan 8.300 nan 0.000 0.453 184 R N 1.663 122.393 120.500 0.384 0.000 2.438 184 R HA 0.664 5.492 4.340 0.812 0.000 0.287 184 R C -0.748 175.653 176.300 0.170 0.000 1.077 184 R CA -0.617 55.639 56.100 0.259 0.000 1.034 184 R CB 1.289 31.706 30.300 0.196 0.000 0.993 184 R HN 0.586 nan 8.270 nan 0.000 0.459 185 V N -1.422 118.549 119.914 0.095 0.000 3.040 185 V HA 0.575 5.183 4.120 0.812 0.000 0.312 185 V C 0.111 176.196 176.094 -0.015 0.000 1.115 185 V CA -1.040 61.281 62.300 0.033 0.000 0.998 185 V CB 1.956 33.787 31.823 0.014 0.000 1.042 185 V HN 0.891 nan 8.190 nan 0.000 0.433 186 T N -0.633 113.921 114.554 0.000 0.000 2.899 186 T HA 0.490 5.328 4.350 0.812 0.000 0.284 186 T C 0.565 175.270 174.700 0.008 0.000 1.004 186 T CA -0.066 62.057 62.100 0.038 0.000 1.043 186 T CB 0.815 69.729 68.868 0.077 0.000 1.013 186 T HN 0.518 nan 8.240 nan 0.000 0.518 187 F N 1.234 121.208 119.950 0.040 0.000 2.269 187 F HA -0.026 4.556 4.527 0.092 0.000 0.301 187 F C 2.226 178.038 175.800 0.021 0.000 1.082 187 F CA 1.448 59.468 58.000 0.033 0.000 1.360 187 F CB -0.232 38.780 39.000 0.020 0.000 1.041 187 F HN 0.716 nan 8.300 nan 0.000 0.512 188 D N -1.523 118.984 120.400 0.178 0.000 2.336 188 D HA -0.035 5.092 4.640 0.812 0.000 0.229 188 D C 0.311 176.643 176.300 0.055 0.000 1.061 188 D CA 0.249 54.309 54.000 0.100 0.000 0.875 188 D CB -1.324 39.519 40.800 0.071 0.000 0.904 188 D HN -0.028 nan 8.370 nan 0.000 0.525 189 T N 1.090 115.667 114.554 0.037 0.000 2.888 189 T HA 0.217 5.054 4.350 0.812 0.000 0.301 189 T C 0.565 175.268 174.700 0.006 0.000 1.001 189 T CA -0.252 61.851 62.100 0.004 0.000 1.147 189 T CB 0.782 69.638 68.868 -0.019 0.000 0.931 189 T HN 0.336 nan 8.240 nan 0.000 0.541 190 S N 3.769 119.465 115.700 -0.007 0.000 2.568 190 S HA 0.138 5.095 4.470 0.812 0.000 0.282 190 S C 1.551 176.139 174.600 -0.020 0.000 1.338 190 S CA -0.860 57.337 58.200 -0.005 0.000 1.045 190 S CB 0.240 63.430 63.200 -0.016 0.000 0.873 190 S HN 0.610 nan 8.310 nan 0.000 0.516 191 L N 1.916 123.132 121.223 -0.011 0.000 2.079 191 L HA -0.143 4.684 4.340 0.812 0.000 0.210 191 L C 3.016 179.847 176.870 -0.065 0.000 1.081 191 L CA 1.631 56.446 54.840 -0.043 0.000 0.752 191 L CB -1.334 40.702 42.059 -0.038 0.000 0.896 191 L HN 0.955 nan 8.230 nan 0.000 0.433 192 A N 0.553 123.342 122.820 -0.052 0.000 1.908 192 A HA -0.135 4.672 4.320 0.812 0.000 0.218 192 A C 2.417 179.953 177.584 -0.079 0.000 1.181 192 A CA 1.819 53.817 52.037 -0.064 0.000 0.627 192 A CB -1.125 17.846 19.000 -0.048 0.000 0.818 192 A HN 0.444 nan 8.150 nan 0.000 0.445 193 G N -0.193 108.563 108.800 -0.073 0.000 2.402 193 G HA2 -0.103 4.345 3.960 0.812 0.000 0.216 193 G HA3 -0.103 4.345 3.960 0.812 0.000 0.216 193 G C 1.383 176.218 174.900 -0.108 0.000 1.162 193 G CA 1.010 46.056 45.100 -0.091 0.000 0.777 193 G HN 0.360 nan 8.290 nan 0.000 0.539 194 I N 1.017 121.532 120.570 -0.093 0.000 2.226 194 I HA -0.103 4.554 4.170 0.812 0.000 0.245 194 I C 2.952 178.998 176.117 -0.118 0.000 1.100 194 I CA 0.647 61.892 61.300 -0.092 0.000 1.374 194 I CB -1.098 36.859 38.000 -0.072 0.000 1.057 194 I HN 0.021 nan 8.210 nan 0.000 0.413 195 V N 1.220 121.051 119.914 -0.139 0.000 2.287 195 V HA -0.307 4.301 4.120 0.812 0.000 0.248 195 V C 2.521 178.508 176.094 -0.180 0.000 1.053 195 V CA 1.905 64.091 62.300 -0.189 0.000 1.027 195 V CB -0.721 30.989 31.823 -0.189 0.000 0.646 195 V HN 0.381 nan 8.190 nan 0.000 0.447 196 K N -0.472 119.840 120.400 -0.146 0.000 2.097 196 K HA -0.133 4.674 4.320 0.812 0.000 0.206 196 K C 2.204 178.703 176.600 -0.168 0.000 1.049 196 K CA 1.775 57.981 56.287 -0.136 0.000 0.933 196 K CB -0.468 31.961 32.500 -0.120 0.000 0.717 196 K HN 0.467 nan 8.250 nan 0.000 0.442 197 T N 1.518 115.953 114.554 -0.199 0.000 2.684 197 T HA -0.128 4.709 4.350 0.812 0.000 0.267 197 T C 1.829 176.349 174.700 -0.300 0.000 1.036 197 T CA 1.267 63.198 62.100 -0.281 0.000 1.148 197 T CB -0.216 68.510 68.868 -0.236 0.000 0.863 197 T HN 0.133 nan 8.240 nan 0.000 0.436 198 I N 0.625 121.102 120.570 -0.155 0.000 2.286 198 I HA -0.170 4.487 4.170 0.812 0.000 0.248 198 I C 2.706 178.834 176.117 0.018 0.000 1.115 198 I CA 1.273 62.562 61.300 -0.019 0.000 1.392 198 I CB -0.316 37.660 38.000 -0.041 0.000 1.065 198 I HN 0.132 nan 8.210 nan 0.000 0.418 199 R N 0.274 120.749 120.500 -0.042 0.000 2.152 199 R HA -0.144 4.683 4.340 0.812 0.000 0.232 199 R C 2.307 178.665 176.300 0.095 0.000 1.117 199 R CA 1.858 58.008 56.100 0.084 0.000 0.981 199 R CB -0.665 29.655 30.300 0.033 0.000 0.870 199 R HN 0.523 nan 8.270 nan 0.000 0.451 200 T N -1.694 112.842 114.554 -0.031 0.000 3.007 200 T HA -0.080 4.757 4.350 0.812 0.000 0.270 200 T C 1.265 176.131 174.700 0.277 0.000 1.107 200 T CA 0.791 62.937 62.100 0.078 0.000 1.118 200 T CB -0.194 68.639 68.868 -0.058 0.000 0.889 200 T HN 0.039 nan 8.240 nan 0.000 0.506 201 F N 1.798 121.904 119.950 0.260 0.000 2.811 201 F HA 0.266 5.276 4.527 0.805 0.000 0.301 201 F C 1.729 177.456 175.800 -0.123 0.000 1.151 201 F CA -1.076 56.934 58.000 0.017 0.000 1.412 201 F CB -0.605 38.409 39.000 0.023 0.000 1.113 201 F HN 0.132 nan 8.300 nan 0.000 0.579 202 D N 0.247 120.770 120.400 0.205 0.000 2.149 202 D HA -0.176 4.951 4.640 0.812 0.000 0.198 202 D C 2.411 178.697 176.300 -0.023 0.000 0.990 202 D CA 0.886 55.005 54.000 0.198 0.000 0.839 202 D CB -0.336 40.591 40.800 0.212 0.000 0.948 202 D HN 0.222 nan 8.370 nan 0.000 0.460 203 L N 0.255 121.368 121.223 -0.184 0.000 2.012 203 L HA -0.189 4.638 4.340 0.812 0.000 0.210 203 L C 1.914 178.408 176.870 -0.626 0.000 1.073 203 L CA 1.597 56.198 54.840 -0.398 0.000 0.748 203 L CB -0.564 41.208 42.059 -0.477 0.000 0.891 203 L HN -0.030 nan 8.230 nan 0.000 0.431 204 L N -1.892 118.908 121.223 -0.704 0.000 2.109 204 L HA -0.149 4.678 4.340 0.812 0.000 0.207 204 L C 2.341 179.021 176.870 -0.317 0.000 1.086 204 L CA 1.395 55.794 54.840 -0.735 0.000 0.760 204 L CB -1.424 39.987 42.059 -1.081 0.000 0.910 204 L HN 0.289 nan 8.230 nan 0.000 0.437 205 Y N 0.732 120.844 120.300 -0.314 0.000 2.145 205 Y HA -0.246 4.794 4.550 0.817 0.000 0.286 205 Y C 2.451 178.339 175.900 -0.019 0.000 1.145 205 Y CA 1.128 59.290 58.100 0.104 0.000 1.148 205 Y CB -0.567 38.008 38.460 0.190 0.000 0.981 205 Y HN 0.117 nan 8.280 nan 0.000 0.507 206 A N -0.071 122.687 122.820 -0.104 0.000 1.898 206 A HA -0.125 4.682 4.320 0.812 0.000 0.216 206 A C 2.076 179.530 177.584 -0.217 0.000 1.181 206 A CA 1.669 53.579 52.037 -0.212 0.000 0.620 206 A CB -0.502 18.389 19.000 -0.182 0.000 0.819 206 A HN 0.449 nan 8.150 nan 0.000 0.442 207 E N -0.019 119.994 120.200 -0.312 0.000 2.274 207 E HA -0.039 4.798 4.350 0.812 0.000 0.194 207 E C 2.114 178.643 176.600 -0.118 0.000 0.996 207 E CA 0.942 57.145 56.400 -0.328 0.000 0.840 207 E CB -0.409 28.807 29.700 -0.807 0.000 0.772 207 E HN 0.585 nan 8.360 nan 0.000 0.491 208 A N 1.097 123.889 122.820 -0.047 0.000 2.067 208 A HA -0.172 4.636 4.320 0.812 0.000 0.219 208 A C 2.039 179.639 177.584 0.026 0.000 1.158 208 A CA 1.283 53.355 52.037 0.058 0.000 0.661 208 A CB -0.283 18.826 19.000 0.183 0.000 0.801 208 A HN 0.225 nan 8.150 nan 0.000 0.452 209 E N -0.340 119.835 120.200 -0.041 0.000 2.158 209 E HA -0.043 4.794 4.350 0.812 0.000 0.191 209 E C 0.455 177.044 176.600 -0.018 0.000 0.982 209 E CA 0.652 57.024 56.400 -0.046 0.000 0.823 209 E CB 0.075 29.699 29.700 -0.126 0.000 0.766 209 E HN 0.574 nan 8.360 nan 0.000 0.468 210 K N 0.000 120.388 120.400 -0.020 0.000 2.780 210 K HA 0.000 4.807 4.320 0.812 0.000 0.191 210 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 210 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543