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 3cnn_1_A DATA FIRST_RESID 13 DATA SEQUENCE RQIKDLLRLV NTVVEVRDAR APFATSAYGV DFSRKETIIL LNKVDIADEK DATA SEQUENCE TTKKWVEFFK KQGKRVITTH KGEPRKVLLK KLSFDRLARV LIVGVPNTGK DATA SEQUENCE STIINKLKGK RAXXXXXXXX XXXGIQWFSL ENGVKILDTP GILYKNIFSE DATA SEQUENCE DLAAKLLLVG SLPVERIEDQ RIFERAFEIF ARSIGIESSF SEFFEDFARK DATA SEQUENCE RGLLKKGGVP DIERALMLFF TEVAQGKAGR VSFERPED 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.315 176.300 0.024 0.000 0.893 13 R CA 0.000 56.112 56.100 0.019 0.000 0.921 13 R CB 0.000 30.307 30.300 0.012 0.000 0.687 14 Q N 0.677 120.496 119.800 0.031 0.000 2.084 14 Q HA -0.062 4.226 4.340 -0.086 0.000 0.202 14 Q C 1.739 177.758 176.000 0.031 0.000 0.978 14 Q CA 1.780 57.601 55.803 0.030 0.000 0.844 14 Q CB -0.032 28.730 28.738 0.039 0.000 0.898 14 Q HN 0.354 nan 8.270 nan 0.000 0.426 15 I N 1.027 121.626 120.570 0.047 0.000 2.353 15 I HA -0.235 3.884 4.170 -0.086 0.000 0.248 15 I C 1.707 177.859 176.117 0.058 0.000 1.119 15 I CA 1.286 62.621 61.300 0.057 0.000 1.417 15 I CB -0.207 37.843 38.000 0.084 0.000 1.078 15 I HN 0.153 nan 8.210 nan 0.000 0.421 16 K N 0.658 121.087 120.400 0.047 0.000 2.097 16 K HA -0.194 4.075 4.320 -0.086 0.000 0.206 16 K C 1.594 178.214 176.600 0.034 0.000 1.049 16 K CA 1.463 57.774 56.287 0.041 0.000 0.933 16 K CB -0.400 32.114 32.500 0.023 0.000 0.717 16 K HN 0.356 nan 8.250 nan 0.000 0.442 17 D N 1.209 121.624 120.400 0.025 0.000 2.104 17 D HA -0.116 4.473 4.640 -0.086 0.000 0.194 17 D C 2.023 178.332 176.300 0.015 0.000 0.994 17 D CA 0.849 54.860 54.000 0.017 0.000 0.830 17 D CB -0.271 40.535 40.800 0.010 0.000 0.959 17 D HN 0.069 nan 8.370 nan 0.000 0.452 18 L N 0.075 121.302 121.223 0.008 0.000 2.131 18 L HA -0.093 4.196 4.340 -0.086 0.000 0.210 18 L C 2.298 179.171 176.870 0.006 0.000 1.092 18 L CA 0.479 55.310 54.840 -0.015 0.000 0.759 18 L CB -0.174 41.867 42.059 -0.030 0.000 0.903 18 L HN 0.092 nan 8.230 nan 0.000 0.435 19 L N -0.826 120.420 121.223 0.039 0.000 2.291 19 L HA -0.135 4.154 4.340 -0.086 0.000 0.214 19 L C 2.549 179.456 176.870 0.063 0.000 1.120 19 L CA 0.762 55.641 54.840 0.063 0.000 0.799 19 L CB -0.285 41.837 42.059 0.105 0.000 0.925 19 L HN 0.204 nan 8.230 nan 0.000 0.446 20 R N -0.675 119.858 120.500 0.054 0.000 2.236 20 R HA -0.057 4.232 4.340 -0.086 0.000 0.208 20 R C 1.654 178.000 176.300 0.076 0.000 1.036 20 R CA 0.577 56.710 56.100 0.055 0.000 1.001 20 R CB 0.055 30.381 30.300 0.043 0.000 0.896 20 R HN 0.195 nan 8.270 nan 0.000 0.464 21 L N -0.017 121.263 121.223 0.095 0.000 2.554 21 L HA 0.040 4.328 4.340 -0.086 0.000 0.226 21 L C 0.491 177.529 176.870 0.280 0.000 1.137 21 L CA 0.587 55.537 54.840 0.184 0.000 0.863 21 L CB 0.359 42.504 42.059 0.144 0.000 0.985 21 L HN -0.073 nan 8.230 nan 0.000 0.451 22 V N -4.036 115.980 119.914 0.170 0.000 3.141 22 V HA 0.607 4.675 4.120 -0.086 0.000 0.312 22 V C 0.047 176.183 176.094 0.070 0.000 1.157 22 V CA -0.372 62.024 62.300 0.160 0.000 1.041 22 V CB 1.949 33.843 31.823 0.119 0.000 1.071 22 V HN 0.208 nan 8.190 nan 0.000 0.441 23 N N -0.770 117.950 118.700 0.034 0.000 2.193 23 N HA 0.239 4.927 4.740 -0.086 0.000 0.210 23 N C 0.084 175.599 175.510 0.008 0.000 1.215 23 N CA 0.216 53.275 53.050 0.015 0.000 0.901 23 N CB 0.922 39.406 38.487 -0.005 0.000 1.060 23 N HN 0.723 nan 8.380 nan 0.000 0.508 24 T N 0.274 114.821 114.554 -0.010 0.000 2.893 24 T HA 0.629 4.927 4.350 -0.086 0.000 0.293 24 T C -1.274 173.391 174.700 -0.057 0.000 1.027 24 T CA -0.580 61.510 62.100 -0.017 0.000 0.988 24 T CB 2.616 71.477 68.868 -0.013 0.000 1.043 24 T HN -0.156 nan 8.240 nan 0.000 0.461 25 V N 2.874 122.737 119.914 -0.085 0.000 2.525 25 V HA 0.444 4.513 4.120 -0.086 0.000 0.299 25 V C -0.535 175.464 176.094 -0.159 0.000 1.034 25 V CA -0.790 61.383 62.300 -0.211 0.000 0.863 25 V CB 2.044 33.568 31.823 -0.499 0.000 0.999 25 V HN 0.749 nan 8.190 nan 0.000 0.423 26 V N 4.147 123.995 119.914 -0.110 0.000 2.333 26 V HA 0.348 4.417 4.120 -0.086 0.000 0.274 26 V C 0.293 176.312 176.094 -0.124 0.000 1.028 26 V CA -0.437 61.830 62.300 -0.055 0.000 0.851 26 V CB 1.375 33.240 31.823 0.069 0.000 1.000 26 V HN 0.932 nan 8.190 nan 0.000 0.456 27 E N 4.406 124.523 120.200 -0.138 0.000 2.001 27 E HA 0.312 4.611 4.350 -0.086 0.000 0.279 27 E C -0.896 175.664 176.600 -0.066 0.000 1.045 27 E CA -0.455 55.879 56.400 -0.109 0.000 0.833 27 E CB 1.212 30.870 29.700 -0.071 0.000 1.077 27 E HN 0.545 nan 8.360 nan 0.000 0.397 28 V N 6.433 126.319 119.914 -0.047 0.000 2.387 28 V HA 0.225 4.293 4.120 -0.086 0.000 0.260 28 V C 0.507 176.580 176.094 -0.034 0.000 1.054 28 V CA -0.045 62.234 62.300 -0.035 0.000 0.967 28 V CB 0.333 32.144 31.823 -0.020 0.000 1.036 28 V HN 0.609 nan 8.190 nan 0.000 0.481 29 R N 2.611 123.081 120.500 -0.050 0.000 2.856 29 R HA 0.482 4.771 4.340 -0.086 0.000 0.258 29 R C -0.720 175.550 176.300 -0.049 0.000 1.066 29 R CA -0.996 55.070 56.100 -0.056 0.000 1.045 29 R CB 1.454 31.694 30.300 -0.099 0.000 1.178 29 R HN 0.574 nan 8.270 nan 0.000 0.499 30 D N 0.363 120.735 120.400 -0.047 0.000 2.232 30 D HA 0.184 4.772 4.640 -0.086 0.000 0.242 30 D C 0.518 176.766 176.300 -0.086 0.000 1.093 30 D CA -0.115 53.867 54.000 -0.029 0.000 0.845 30 D CB 1.910 42.722 40.800 0.020 0.000 1.124 30 D HN 0.603 nan 8.370 nan 0.000 0.467 31 A N 4.878 127.653 122.820 -0.075 0.000 2.070 31 A HA -0.168 4.101 4.320 -0.086 0.000 0.220 31 A C 1.963 179.449 177.584 -0.164 0.000 1.159 31 A CA 1.036 53.004 52.037 -0.115 0.000 0.656 31 A CB -0.127 18.854 19.000 -0.032 0.000 0.800 31 A HN 0.656 nan 8.150 nan 0.000 0.453 32 R N -0.852 119.579 120.500 -0.115 0.000 2.148 32 R HA 0.133 4.421 4.340 -0.086 0.000 0.223 32 R C 0.570 176.830 176.300 -0.066 0.000 1.088 32 R CA 0.954 56.962 56.100 -0.152 0.000 0.985 32 R CB -0.127 30.035 30.300 -0.230 0.000 0.880 32 R HN 0.407 nan 8.270 nan 0.000 0.451 33 A N 0.481 123.254 122.820 -0.078 0.000 3.300 33 A HA 0.343 4.612 4.320 -0.086 0.000 0.300 33 A C -2.326 175.097 177.584 -0.269 0.000 1.099 33 A CA -1.120 50.865 52.037 -0.086 0.000 0.846 33 A CB 0.881 19.959 19.000 0.129 0.000 1.255 33 A HN -0.090 nan 8.150 nan 0.000 0.519 34 P HA -0.082 nan 4.420 nan 0.000 0.220 34 P C 1.047 178.169 177.300 -0.297 0.000 1.148 34 P CA 0.979 63.705 63.100 -0.623 0.000 0.803 34 P CB 0.065 31.095 31.700 -1.116 0.000 0.782 35 F N 0.256 120.014 119.950 -0.321 0.000 2.118 35 F HA 0.090 4.563 4.527 -0.089 0.000 0.293 35 F C 2.503 178.260 175.800 -0.072 0.000 1.102 35 F CA 0.647 58.588 58.000 -0.098 0.000 1.247 35 F CB -1.678 37.299 39.000 -0.039 0.000 1.017 35 F HN -0.139 nan 8.300 nan 0.000 0.475 36 A N -0.347 122.557 122.820 0.139 0.000 1.978 36 A HA -0.204 4.065 4.320 -0.086 0.000 0.220 36 A C 1.911 179.519 177.584 0.041 0.000 1.170 36 A CA 2.285 54.361 52.037 0.065 0.000 0.636 36 A CB -1.460 17.573 19.000 0.055 0.000 0.810 36 A HN 0.411 nan 8.150 nan 0.000 0.448 37 T N -1.520 113.051 114.554 0.028 0.000 3.186 37 T HA 0.325 4.623 4.350 -0.086 0.000 0.257 37 T C 0.634 175.358 174.700 0.039 0.000 1.029 37 T CA 0.385 62.495 62.100 0.017 0.000 0.916 37 T CB -0.771 68.092 68.868 -0.008 0.000 1.041 37 T HN 0.545 nan 8.240 nan 0.000 0.562 38 S N 0.766 116.519 115.700 0.089 0.000 2.593 38 S HA 0.555 4.974 4.470 -0.086 0.000 0.269 38 S C 0.860 175.552 174.600 0.153 0.000 1.334 38 S CA -0.373 57.913 58.200 0.143 0.000 1.015 38 S CB 0.847 64.186 63.200 0.232 0.000 0.912 38 S HN 0.546 nan 8.310 nan 0.000 0.541 39 A N 1.583 124.522 122.820 0.198 0.000 2.988 39 A HA 0.301 4.570 4.320 -0.086 0.000 0.288 39 A C -0.153 177.506 177.584 0.124 0.000 1.385 39 A CA -0.617 51.536 52.037 0.194 0.000 1.001 39 A CB -1.116 18.108 19.000 0.373 0.000 1.071 39 A HN 0.770 nan 8.150 nan 0.000 0.608 40 Y N 0.171 120.471 120.300 -0.000 0.000 2.712 40 Y HA 0.289 4.789 4.550 -0.083 0.000 0.333 40 Y C 1.524 177.382 175.900 -0.071 0.000 1.225 40 Y CA 1.715 59.788 58.100 -0.044 0.000 1.499 40 Y CB 0.540 38.987 38.460 -0.022 0.000 1.288 40 Y HN 0.654 nan 8.280 nan 0.000 0.575 41 G N 2.527 111.163 108.800 -0.275 0.000 2.491 41 G HA2 -0.235 3.674 3.960 -0.086 0.000 0.203 41 G HA3 -0.235 3.674 3.960 -0.086 0.000 0.203 41 G C -0.480 174.280 174.900 -0.233 0.000 1.052 41 G CA -0.173 44.802 45.100 -0.208 0.000 0.675 41 G HN 0.925 nan 8.290 nan 0.000 0.504 42 V N 2.099 121.846 119.914 -0.279 0.000 2.481 42 V HA 0.655 4.724 4.120 -0.086 0.000 0.286 42 V C -0.662 175.052 176.094 -0.633 0.000 1.042 42 V CA 0.065 62.151 62.300 -0.357 0.000 0.928 42 V CB 1.611 33.288 31.823 -0.245 0.000 0.986 42 V HN 0.389 nan 8.190 nan 0.000 0.462 43 D N 5.552 125.687 120.400 -0.442 0.000 2.359 43 D HA 0.372 4.960 4.640 -0.086 0.000 0.230 43 D C -0.184 175.927 176.300 -0.314 0.000 1.118 43 D CA -0.284 53.479 54.000 -0.395 0.000 0.844 43 D CB 0.435 41.118 40.800 -0.195 0.000 1.059 43 D HN 0.489 nan 8.370 nan 0.000 0.493 44 F N 1.470 121.414 119.950 -0.010 0.000 2.818 44 F HA 0.249 4.724 4.527 -0.086 0.000 0.369 44 F C 1.390 177.193 175.800 0.006 0.000 1.327 44 F CA -0.776 57.225 58.000 0.001 0.000 1.211 44 F CB -0.243 38.761 39.000 0.006 0.000 1.036 44 F HN 0.205 nan 8.300 nan 0.000 0.510 45 S N -0.621 115.144 115.700 0.108 0.000 2.481 45 S HA -0.035 4.383 4.470 -0.086 0.000 0.231 45 S C 1.783 176.430 174.600 0.078 0.000 0.996 45 S CA 0.259 58.511 58.200 0.086 0.000 0.942 45 S CB -0.267 62.951 63.200 0.029 0.000 0.768 45 S HN 0.562 nan 8.310 nan 0.000 0.520 46 R N 0.855 121.402 120.500 0.079 0.000 2.240 46 R HA 0.188 4.477 4.340 -0.086 0.000 0.203 46 R C 0.148 176.492 176.300 0.074 0.000 1.011 46 R CA 0.532 56.671 56.100 0.064 0.000 1.007 46 R CB 0.146 30.477 30.300 0.052 0.000 0.911 46 R HN 0.266 nan 8.270 nan 0.000 0.468 47 K N 0.992 121.457 120.400 0.108 0.000 2.098 47 K HA 0.101 4.369 4.320 -0.086 0.000 0.244 47 K C -0.153 176.489 176.600 0.070 0.000 1.014 47 K CA -0.522 55.816 56.287 0.084 0.000 0.917 47 K CB 0.784 33.336 32.500 0.087 0.000 1.072 47 K HN -0.220 nan 8.250 nan 0.000 0.477 48 E N 0.816 121.043 120.200 0.045 0.000 2.152 48 E HA 0.139 4.438 4.350 -0.086 0.000 0.285 48 E C -1.144 175.475 176.600 0.031 0.000 1.043 48 E CA 0.002 56.429 56.400 0.045 0.000 0.839 48 E CB 0.485 30.214 29.700 0.048 0.000 1.069 48 E HN 0.336 nan 8.360 nan 0.000 0.399 49 T N 5.658 120.233 114.554 0.034 0.000 2.779 49 T HA 0.514 4.813 4.350 -0.086 0.000 0.280 49 T C -0.005 174.695 174.700 0.001 0.000 0.987 49 T CA -0.502 61.597 62.100 -0.001 0.000 0.966 49 T CB 0.350 69.252 68.868 0.057 0.000 0.933 49 T HN 0.386 nan 8.240 nan 0.000 0.442 50 I N 3.664 124.221 120.570 -0.023 0.000 2.362 50 I HA 0.420 4.539 4.170 -0.086 0.000 0.289 50 I C -0.198 175.878 176.117 -0.069 0.000 0.994 50 I CA -0.836 60.444 61.300 -0.034 0.000 1.158 50 I CB 1.517 39.503 38.000 -0.024 0.000 1.315 50 I HN 0.484 nan 8.210 nan 0.000 0.451 51 I N 7.038 127.547 120.570 -0.101 0.000 2.337 51 I HA 0.201 4.319 4.170 -0.086 0.000 0.291 51 I C -0.219 175.814 176.117 -0.140 0.000 1.046 51 I CA -0.092 61.106 61.300 -0.169 0.000 1.324 51 I CB 0.747 38.531 38.000 -0.360 0.000 1.409 51 I HN 0.411 nan 8.210 nan 0.000 0.494 52 L N 8.010 129.169 121.223 -0.107 0.000 2.265 52 L HA 0.455 4.744 4.340 -0.086 0.000 0.289 52 L C -0.683 176.143 176.870 -0.072 0.000 1.033 52 L CA -0.623 54.175 54.840 -0.071 0.000 0.814 52 L CB 0.682 42.715 42.059 -0.043 0.000 1.203 52 L HN 0.546 nan 8.230 nan 0.000 0.423 53 L N 5.328 126.520 121.223 -0.052 0.000 2.302 53 L HA 0.295 4.583 4.340 -0.086 0.000 0.285 53 L C 0.048 176.915 176.870 -0.005 0.000 1.090 53 L CA -0.267 54.550 54.840 -0.038 0.000 0.866 53 L CB 0.318 42.376 42.059 -0.002 0.000 1.244 53 L HN 0.628 nan 8.230 nan 0.000 0.435 54 N N 3.017 121.712 118.700 -0.008 0.000 2.463 54 N HA 0.207 4.895 4.740 -0.086 0.000 0.270 54 N C -0.047 175.484 175.510 0.034 0.000 1.205 54 N CA -0.261 52.802 53.050 0.021 0.000 0.974 54 N CB 0.653 39.149 38.487 0.015 0.000 1.197 54 N HN 0.357 nan 8.380 nan 0.000 0.504 55 K N -0.667 119.775 120.400 0.070 0.000 3.167 55 K HA -0.129 4.139 4.320 -0.086 0.000 0.272 55 K C 0.763 177.377 176.600 0.022 0.000 1.137 55 K CA 0.666 56.990 56.287 0.062 0.000 0.800 55 K CB -2.303 30.222 32.500 0.042 0.000 1.253 55 K HN 0.427 nan 8.250 nan 0.000 0.497 56 V N -1.559 118.376 119.914 0.035 0.000 3.141 56 V HA -0.203 3.866 4.120 -0.086 0.000 0.265 56 V C 2.100 178.136 176.094 -0.098 0.000 1.126 56 V CA 1.823 64.116 62.300 -0.012 0.000 1.141 56 V CB -0.269 31.572 31.823 0.030 0.000 0.743 56 V HN 0.413 nan 8.190 nan 0.000 0.492 57 D N 2.718 123.005 120.400 -0.187 0.000 2.219 57 D HA -0.167 4.422 4.640 -0.086 0.000 0.205 57 D C 1.715 177.937 176.300 -0.130 0.000 0.970 57 D CA 1.833 55.664 54.000 -0.281 0.000 0.851 57 D CB -0.290 40.245 40.800 -0.441 0.000 0.943 57 D HN 0.735 nan 8.370 nan 0.000 0.488 58 I N -3.235 117.291 120.570 -0.074 0.000 3.974 58 I HA 0.565 4.684 4.170 -0.086 0.000 0.334 58 I C 0.341 176.420 176.117 -0.063 0.000 1.437 58 I CA -0.839 60.435 61.300 -0.043 0.000 1.113 58 I CB 0.550 38.549 38.000 -0.002 0.000 1.063 58 I HN -0.084 nan 8.210 nan 0.000 0.400 59 A N 1.066 123.839 122.820 -0.077 0.000 2.320 59 A HA 0.432 4.700 4.320 -0.086 0.000 0.334 59 A C -0.843 176.689 177.584 -0.086 0.000 1.147 59 A CA -0.488 51.487 52.037 -0.103 0.000 0.820 59 A CB 0.860 19.815 19.000 -0.076 0.000 1.218 59 A HN 0.378 nan 8.150 nan 0.000 0.482 60 D N 1.182 121.521 120.400 -0.103 0.000 2.368 60 D HA 0.096 4.685 4.640 -0.086 0.000 0.268 60 D C 1.014 177.294 176.300 -0.033 0.000 1.298 60 D CA 0.541 54.498 54.000 -0.070 0.000 0.938 60 D CB 0.356 41.107 40.800 -0.081 0.000 1.101 60 D HN 0.569 nan 8.370 nan 0.000 0.509 61 E N 2.927 123.110 120.200 -0.029 0.000 2.097 61 E HA -0.277 4.022 4.350 -0.086 0.000 0.196 61 E C 1.730 178.329 176.600 -0.002 0.000 1.000 61 E CA 1.393 57.786 56.400 -0.012 0.000 0.804 61 E CB 0.099 29.788 29.700 -0.017 0.000 0.740 61 E HN 0.633 nan 8.360 nan 0.000 0.454 62 K N -0.061 120.329 120.400 -0.016 0.000 2.155 62 K HA -0.014 4.254 4.320 -0.086 0.000 0.203 62 K C 2.054 178.637 176.600 -0.028 0.000 1.052 62 K CA 1.379 57.652 56.287 -0.023 0.000 0.948 62 K CB -0.204 32.275 32.500 -0.035 0.000 0.728 62 K HN -0.020 nan 8.250 nan 0.000 0.448 63 T N 1.634 116.178 114.554 -0.017 0.000 2.777 63 T HA -0.096 4.203 4.350 -0.086 0.000 0.266 63 T C 1.928 176.708 174.700 0.133 0.000 1.040 63 T CA 1.839 63.941 62.100 0.004 0.000 1.141 63 T CB -0.410 68.485 68.868 0.044 0.000 0.868 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 T N 2.053 116.692 114.554 0.142 0.000 2.652 64 T HA -0.109 4.189 4.350 -0.086 0.000 0.267 64 T C 2.003 176.806 174.700 0.171 0.000 1.039 64 T CA 1.196 63.410 62.100 0.190 0.000 1.153 64 T CB -0.228 68.699 68.868 0.099 0.000 0.863 64 T HN 0.378 nan 8.240 nan 0.000 0.428 65 K N 0.454 120.905 120.400 0.084 0.000 2.103 65 K HA -0.109 4.160 4.320 -0.086 0.000 0.207 65 K C 2.360 178.982 176.600 0.037 0.000 1.048 65 K CA 1.183 57.505 56.287 0.059 0.000 0.930 65 K CB -0.044 32.470 32.500 0.023 0.000 0.716 65 K HN 0.085 nan 8.250 nan 0.000 0.444 66 K N -0.514 119.867 120.400 -0.033 0.000 2.155 66 K HA -0.104 4.165 4.320 -0.086 0.000 0.203 66 K C 1.462 177.945 176.600 -0.194 0.000 1.052 66 K CA 1.130 57.327 56.287 -0.151 0.000 0.948 66 K CB -0.181 32.156 32.500 -0.273 0.000 0.728 66 K HN 0.255 nan 8.250 nan 0.000 0.448 67 W N -0.117 121.146 121.300 -0.062 0.000 2.388 67 W HA -0.133 4.473 4.660 -0.090 0.000 0.294 67 W C 1.837 178.429 176.519 0.122 0.000 1.212 67 W CA 0.427 57.727 57.345 -0.076 0.000 1.271 67 W CB -0.417 29.033 29.460 -0.017 0.000 1.126 67 W HN -0.210 nan 8.180 nan 0.000 0.535 68 V N 0.720 120.850 119.914 0.361 0.000 2.255 68 V HA -0.315 3.754 4.120 -0.086 0.000 0.247 68 V C 2.231 178.460 176.094 0.225 0.000 1.051 68 V CA 2.073 64.557 62.300 0.305 0.000 1.018 68 V CB -0.866 31.070 31.823 0.188 0.000 0.641 68 V HN 0.172 nan 8.190 nan 0.000 0.445 69 E N -0.482 119.795 120.200 0.128 0.000 2.085 69 E HA -0.257 4.041 4.350 -0.086 0.000 0.194 69 E C 2.082 178.720 176.600 0.063 0.000 0.994 69 E CA 1.682 58.124 56.400 0.071 0.000 0.801 69 E CB -0.399 29.314 29.700 0.022 0.000 0.743 69 E HN 0.663 nan 8.360 nan 0.000 0.453 70 F N 1.045 120.925 119.950 -0.116 0.000 2.102 70 F HA -0.230 4.248 4.527 -0.082 0.000 0.298 70 F C 2.060 177.787 175.800 -0.122 0.000 1.105 70 F CA 1.423 59.298 58.000 -0.209 0.000 1.239 70 F CB -0.284 38.446 39.000 -0.449 0.000 0.991 70 F HN -0.143 nan 8.300 nan 0.000 0.474 71 F N 0.955 121.019 119.950 0.190 0.000 2.186 71 F HA -0.073 4.402 4.527 -0.087 0.000 0.299 71 F C 2.320 178.115 175.800 -0.009 0.000 1.090 71 F CA 1.271 59.321 58.000 0.083 0.000 1.307 71 F CB -0.983 38.145 39.000 0.213 0.000 1.019 71 F HN -0.127 nan 8.300 nan 0.000 0.489 72 K N 0.548 121.058 120.400 0.184 0.000 2.020 72 K HA -0.235 4.033 4.320 -0.086 0.000 0.212 72 K C 2.035 178.644 176.600 0.014 0.000 1.050 72 K CA 1.788 58.127 56.287 0.088 0.000 0.929 72 K CB -0.341 32.204 32.500 0.074 0.000 0.714 72 K HN 0.190 nan 8.250 nan 0.000 0.443 73 K N 0.943 121.315 120.400 -0.047 0.000 2.160 73 K HA -0.179 4.090 4.320 -0.086 0.000 0.206 73 K C 1.853 178.390 176.600 -0.106 0.000 1.047 73 K CA 1.395 57.629 56.287 -0.089 0.000 0.930 73 K CB 0.029 32.448 32.500 -0.133 0.000 0.720 73 K HN 0.243 nan 8.250 nan 0.000 0.450 74 Q N -0.541 119.171 119.800 -0.146 0.000 2.415 74 Q HA 0.060 4.349 4.340 -0.086 0.000 0.206 74 Q C 0.502 176.502 176.000 -0.001 0.000 0.946 74 Q CA 0.453 56.200 55.803 -0.094 0.000 0.951 74 Q CB 0.652 29.314 28.738 -0.127 0.000 1.026 74 Q HN 0.490 nan 8.270 nan 0.000 0.510 75 G N 1.842 110.649 108.800 0.012 0.000 2.198 75 G HA2 -0.294 3.614 3.960 -0.086 0.000 0.257 75 G HA3 -0.294 3.614 3.960 -0.086 0.000 0.257 75 G C -0.239 174.694 174.900 0.054 0.000 1.042 75 G CA 0.185 45.303 45.100 0.030 0.000 0.791 75 G HN 0.208 nan 8.290 nan 0.000 0.502 76 K N -0.575 119.876 120.400 0.085 0.000 2.123 76 K HA 0.508 4.776 4.320 -0.086 0.000 0.259 76 K C 0.698 177.341 176.600 0.071 0.000 0.960 76 K CA -0.924 55.420 56.287 0.095 0.000 0.872 76 K CB 1.097 33.687 32.500 0.151 0.000 1.079 76 K HN 0.197 nan 8.250 nan 0.000 0.440 77 R N 2.338 122.862 120.500 0.040 0.000 2.288 77 R HA 0.175 4.463 4.340 -0.086 0.000 0.330 77 R C -1.162 175.133 176.300 -0.008 0.000 1.069 77 R CA -0.128 55.981 56.100 0.016 0.000 0.941 77 R CB 0.329 30.632 30.300 0.005 0.000 0.998 77 R HN 0.325 nan 8.270 nan 0.000 0.452 78 V N 7.141 127.060 119.914 0.008 0.000 2.709 78 V HA 0.603 4.671 4.120 -0.086 0.000 0.308 78 V C -0.739 175.356 176.094 0.003 0.000 1.062 78 V CA -0.738 61.555 62.300 -0.011 0.000 0.901 78 V CB 1.817 33.668 31.823 0.047 0.000 1.003 78 V HN 0.751 nan 8.190 nan 0.000 0.425 79 I N 3.065 123.623 120.570 -0.020 0.000 3.145 79 I HA 0.962 5.081 4.170 -0.086 0.000 0.313 79 I C -0.314 175.806 176.117 0.005 0.000 1.122 79 I CA -0.557 60.738 61.300 -0.009 0.000 0.987 79 I CB 2.557 40.532 38.000 -0.042 0.000 1.236 79 I HN 0.695 nan 8.210 nan 0.000 0.453 80 T N -0.545 114.021 114.554 0.021 0.000 2.893 80 T HA 0.815 5.114 4.350 -0.086 0.000 0.291 80 T C -0.461 174.263 174.700 0.040 0.000 1.028 80 T CA -0.469 61.654 62.100 0.038 0.000 0.995 80 T CB 1.858 70.765 68.868 0.064 0.000 1.051 80 T HN 1.088 nan 8.240 nan 0.000 0.470 81 T N 0.457 115.046 114.554 0.058 0.000 2.661 81 T HA 0.651 4.950 4.350 -0.086 0.000 0.305 81 T C -2.106 172.677 174.700 0.139 0.000 1.441 81 T CA -0.454 61.682 62.100 0.059 0.000 0.999 81 T CB 0.991 69.849 68.868 -0.017 0.000 1.650 81 T HN 1.370 nan 8.240 nan 0.000 0.489 82 H N -1.025 118.047 119.070 0.003 0.000 3.003 82 H HA 0.577 5.082 4.556 -0.085 0.000 0.327 82 H C 0.846 176.179 175.328 0.007 0.000 1.353 82 H CA -0.814 55.237 56.048 0.005 0.000 1.142 82 H CB 0.736 30.501 29.762 0.006 0.000 1.864 82 H HN 0.490 nan 8.280 nan 0.000 0.529 83 K N 0.711 121.141 120.400 0.051 0.000 2.081 83 K HA -0.254 4.015 4.320 -0.086 0.000 0.222 83 K C 1.962 178.513 176.600 -0.081 0.000 1.055 83 K CA 2.568 58.861 56.287 0.010 0.000 0.954 83 K CB -0.851 31.699 32.500 0.084 0.000 0.732 83 K HN 0.836 nan 8.250 nan 0.000 0.458 84 G N 0.936 109.708 108.800 -0.048 0.000 2.559 84 G HA2 -0.193 3.716 3.960 -0.086 0.000 0.216 84 G HA3 -0.193 3.716 3.960 -0.086 0.000 0.216 84 G C 0.349 175.107 174.900 -0.237 0.000 1.126 84 G CA -0.000 45.069 45.100 -0.051 0.000 0.778 84 G HN 0.405 nan 8.290 nan 0.000 0.543 85 E N 1.431 121.284 120.200 -0.578 0.000 2.376 85 E HA 0.204 4.503 4.350 -0.086 0.000 0.266 85 E C -2.190 174.310 176.600 -0.166 0.000 1.009 85 E CA -1.711 54.466 56.400 -0.371 0.000 0.902 85 E CB 0.751 30.198 29.700 -0.420 0.000 0.972 85 E HN 0.050 nan 8.360 nan 0.000 0.439 86 P HA -0.045 nan 4.420 nan 0.000 0.268 86 P C 0.036 177.311 177.300 -0.042 0.000 1.204 86 P CA 0.041 63.111 63.100 -0.050 0.000 0.768 86 P CB 0.725 32.408 31.700 -0.028 0.000 0.842 87 R N 2.950 123.436 120.500 -0.023 0.000 2.165 87 R HA -0.292 3.996 4.340 -0.086 0.000 0.254 87 R C 1.201 177.502 176.300 0.002 0.000 1.153 87 R CA 2.181 58.279 56.100 -0.003 0.000 0.971 87 R CB -0.176 30.132 30.300 0.014 0.000 0.878 87 R HN 0.316 nan 8.270 nan 0.000 0.449 88 K N -0.448 119.951 120.400 -0.002 0.000 2.148 88 K HA -0.035 4.234 4.320 -0.086 0.000 0.204 88 K C 1.903 178.495 176.600 -0.013 0.000 1.050 88 K CA 1.200 57.487 56.287 -0.000 0.000 0.942 88 K CB -0.242 32.258 32.500 0.001 0.000 0.724 88 K HN 0.048 nan 8.250 nan 0.000 0.446 89 V N 1.193 121.094 119.914 -0.022 0.000 2.548 89 V HA -0.107 3.962 4.120 -0.086 0.000 0.249 89 V C 2.098 178.167 176.094 -0.042 0.000 1.055 89 V CA 1.154 63.436 62.300 -0.030 0.000 1.065 89 V CB -0.457 31.346 31.823 -0.032 0.000 0.681 89 V HN 0.267 nan 8.190 nan 0.000 0.462 90 L N -0.469 120.728 121.223 -0.043 0.000 1.988 90 L HA -0.122 4.167 4.340 -0.086 0.000 0.207 90 L C 2.425 179.254 176.870 -0.067 0.000 1.071 90 L CA 1.818 56.628 54.840 -0.049 0.000 0.744 90 L CB -0.230 41.812 42.059 -0.028 0.000 0.893 90 L HN 0.271 nan 8.230 nan 0.000 0.433 91 L N -0.109 121.094 121.223 -0.035 0.000 2.043 91 L HA -0.293 3.995 4.340 -0.086 0.000 0.212 91 L C 2.790 179.604 176.870 -0.094 0.000 1.075 91 L CA 1.280 56.093 54.840 -0.045 0.000 0.752 91 L CB -0.798 41.275 42.059 0.024 0.000 0.891 91 L HN 0.303 nan 8.230 nan 0.000 0.432 92 K N 1.076 121.439 120.400 -0.062 0.000 2.009 92 K HA -0.215 4.053 4.320 -0.086 0.000 0.210 92 K C 2.078 178.624 176.600 -0.091 0.000 1.049 92 K CA 1.772 58.023 56.287 -0.061 0.000 0.929 92 K CB -0.145 32.332 32.500 -0.037 0.000 0.714 92 K HN 0.274 nan 8.250 nan 0.000 0.440 93 K N 0.331 120.675 120.400 -0.094 0.000 2.063 93 K HA -0.111 4.157 4.320 -0.086 0.000 0.208 93 K C 2.296 178.789 176.600 -0.178 0.000 1.048 93 K CA 1.492 57.716 56.287 -0.105 0.000 0.928 93 K CB -0.155 32.296 32.500 -0.081 0.000 0.713 93 K HN 0.114 nan 8.250 nan 0.000 0.442 94 L N 0.421 121.473 121.223 -0.284 0.000 2.156 94 L HA -0.051 4.238 4.340 -0.086 0.000 0.208 94 L C 0.739 177.264 176.870 -0.576 0.000 1.095 94 L CA 0.185 54.704 54.840 -0.536 0.000 0.770 94 L CB -0.227 41.292 42.059 -0.901 0.000 0.914 94 L HN 0.048 nan 8.230 nan 0.000 0.439 95 S N 0.338 115.807 115.700 -0.385 0.000 3.336 95 S HA -0.190 4.229 4.470 -0.086 0.000 0.362 95 S C 0.023 174.524 174.600 -0.165 0.000 0.941 95 S CA -0.036 58.040 58.200 -0.208 0.000 1.297 95 S CB -1.329 61.802 63.200 -0.115 0.000 0.915 95 S HN 0.127 nan 8.310 nan 0.000 0.527 96 F N 1.852 121.791 119.950 -0.018 0.000 2.538 96 F HA 0.184 4.659 4.527 -0.086 0.000 0.371 96 F C 1.212 176.996 175.800 -0.026 0.000 1.087 96 F CA -1.060 56.925 58.000 -0.025 0.000 1.250 96 F CB 0.240 39.220 39.000 -0.033 0.000 1.110 96 F HN 0.351 nan 8.300 nan 0.000 0.570 97 D N 2.463 122.973 120.400 0.183 0.000 2.390 97 D HA -0.019 4.569 4.640 -0.086 0.000 0.236 97 D C 1.615 177.950 176.300 0.058 0.000 1.189 97 D CA -0.033 54.019 54.000 0.086 0.000 0.887 97 D CB 0.756 41.593 40.800 0.062 0.000 1.198 97 D HN 0.615 nan 8.370 nan 0.000 0.444 98 R N 2.656 123.169 120.500 0.021 0.000 2.120 98 R HA -0.106 4.182 4.340 -0.086 0.000 0.234 98 R C 1.269 177.544 176.300 -0.042 0.000 1.123 98 R CA 1.133 57.229 56.100 -0.007 0.000 0.975 98 R CB -0.503 29.790 30.300 -0.012 0.000 0.866 98 R HN 0.517 nan 8.270 nan 0.000 0.446 99 L N 1.730 122.927 121.223 -0.043 0.000 2.629 99 L HA 0.299 4.588 4.340 -0.086 0.000 0.230 99 L C 0.632 177.441 176.870 -0.103 0.000 1.151 99 L CA -0.402 54.392 54.840 -0.076 0.000 0.924 99 L CB 0.207 42.231 42.059 -0.059 0.000 1.137 99 L HN 0.173 nan 8.230 nan 0.000 0.457 100 A N 1.314 124.076 122.820 -0.096 0.000 2.524 100 A HA 0.251 4.520 4.320 -0.086 0.000 0.250 100 A C 0.160 177.609 177.584 -0.224 0.000 1.078 100 A CA 0.279 52.232 52.037 -0.140 0.000 0.761 100 A CB -0.053 18.851 19.000 -0.160 0.000 1.012 100 A HN 0.391 nan 8.150 nan 0.000 0.500 101 R N 2.010 122.402 120.500 -0.181 0.000 2.360 101 R HA 0.527 4.816 4.340 -0.086 0.000 0.318 101 R C -1.376 174.919 176.300 -0.007 0.000 0.950 101 R CA -0.543 55.471 56.100 -0.143 0.000 0.837 101 R CB 1.958 32.138 30.300 -0.200 0.000 1.165 101 R HN 0.445 nan 8.270 nan 0.000 0.458 102 V N 4.497 124.407 119.914 -0.006 0.000 2.495 102 V HA 0.372 4.441 4.120 -0.086 0.000 0.298 102 V C -0.714 175.339 176.094 -0.069 0.000 1.031 102 V CA -0.956 61.260 62.300 -0.140 0.000 0.871 102 V CB 1.878 33.427 31.823 -0.457 0.000 0.988 102 V HN 0.504 nan 8.190 nan 0.000 0.432 103 L N 6.022 127.195 121.223 -0.084 0.000 2.296 103 L HA 0.602 4.891 4.340 -0.086 0.000 0.286 103 L C -0.508 176.304 176.870 -0.096 0.000 1.023 103 L CA -0.062 54.719 54.840 -0.099 0.000 0.812 103 L CB 1.182 43.182 42.059 -0.098 0.000 1.223 103 L HN 0.415 nan 8.230 nan 0.000 0.421 104 I N 6.413 126.945 120.570 -0.063 0.000 2.352 104 I HA 0.331 4.450 4.170 -0.086 0.000 0.290 104 I C 0.068 176.148 176.117 -0.061 0.000 1.036 104 I CA -0.149 61.127 61.300 -0.040 0.000 1.336 104 I CB 0.947 38.953 38.000 0.009 0.000 1.407 104 I HN 0.381 nan 8.210 nan 0.000 0.497 105 V N 5.379 125.242 119.914 -0.086 0.000 2.914 105 V HA 1.010 5.079 4.120 -0.086 0.000 0.314 105 V C 0.023 176.092 176.094 -0.041 0.000 1.084 105 V CA -0.097 62.162 62.300 -0.069 0.000 0.963 105 V CB 2.242 33.999 31.823 -0.110 0.000 1.025 105 V HN 1.016 nan 8.190 nan 0.000 0.432 106 G N 2.041 110.828 108.800 -0.021 0.000 2.325 106 G HA2 0.483 4.391 3.960 -0.086 0.000 0.297 106 G HA3 0.483 4.391 3.960 -0.086 0.000 0.297 106 G C -0.990 173.869 174.900 -0.068 0.000 1.448 106 G CA 0.004 45.092 45.100 -0.020 0.000 0.838 106 G HN 1.541 nan 8.290 nan 0.000 0.579 107 V N -1.405 118.468 119.914 -0.068 0.000 3.237 107 V HA 0.609 4.677 4.120 -0.086 0.000 0.305 107 V C -1.998 174.011 176.094 -0.143 0.000 1.096 107 V CA -1.336 60.882 62.300 -0.136 0.000 1.130 107 V CB 0.455 32.232 31.823 -0.076 0.000 1.048 107 V HN 0.599 nan 8.190 nan 0.000 0.484 108 P HA 0.157 nan 4.420 nan 0.000 0.268 108 P C 0.382 177.654 177.300 -0.047 0.000 1.208 108 P CA 1.034 64.063 63.100 -0.118 0.000 0.777 108 P CB 0.092 31.741 31.700 -0.085 0.000 0.875 109 N N -0.689 117.997 118.700 -0.023 0.000 2.965 109 N HA -0.181 4.507 4.740 -0.086 0.000 0.232 109 N C 0.726 176.240 175.510 0.006 0.000 0.913 109 N CA 1.808 54.859 53.050 0.001 0.000 0.981 109 N CB -2.084 36.411 38.487 0.014 0.000 1.077 109 N HN 0.505 nan 8.380 nan 0.000 0.589 110 T N -3.109 111.442 114.554 -0.005 0.000 3.113 110 T HA 0.355 4.653 4.350 -0.086 0.000 0.263 110 T C 1.428 176.132 174.700 0.006 0.000 1.143 110 T CA 1.220 63.321 62.100 0.001 0.000 1.090 110 T CB -0.074 68.787 68.868 -0.011 0.000 0.922 110 T HN 1.229 nan 8.240 nan 0.000 0.521 111 G N 1.154 109.957 108.800 0.006 0.000 2.151 111 G HA2 -0.183 3.725 3.960 -0.086 0.000 0.156 111 G HA3 -0.183 3.725 3.960 -0.086 0.000 0.156 111 G C 0.569 175.473 174.900 0.007 0.000 1.017 111 G CA 0.103 45.209 45.100 0.011 0.000 0.686 111 G HN 0.504 nan 8.290 nan 0.000 0.503 112 K N 0.332 120.731 120.400 -0.000 0.000 2.057 112 K HA 0.021 4.290 4.320 -0.086 0.000 0.206 112 K C 2.598 179.201 176.600 0.005 0.000 1.050 112 K CA 1.551 57.839 56.287 0.000 0.000 0.935 112 K CB -0.160 32.333 32.500 -0.012 0.000 0.715 112 K HN 0.306 nan 8.250 nan 0.000 0.439 113 S N 0.614 116.314 115.700 -0.001 0.000 2.355 113 S HA -0.117 4.302 4.470 -0.086 0.000 0.222 113 S C 2.037 176.632 174.600 -0.009 0.000 1.031 113 S CA 1.651 59.847 58.200 -0.007 0.000 0.993 113 S CB -0.391 62.803 63.200 -0.009 0.000 0.859 113 S HN 0.320 nan 8.310 nan 0.000 0.453 114 T N 2.709 117.261 114.554 -0.002 0.000 2.665 114 T HA -0.063 4.236 4.350 -0.086 0.000 0.268 114 T C 1.733 176.433 174.700 -0.000 0.000 1.035 114 T CA 1.304 63.403 62.100 -0.002 0.000 1.151 114 T CB -0.460 68.412 68.868 0.008 0.000 0.862 114 T HN 0.297 nan 8.240 nan 0.000 0.438 115 I N 0.276 120.853 120.570 0.012 0.000 2.202 115 I HA -0.102 4.017 4.170 -0.086 0.000 0.242 115 I C 2.274 178.420 176.117 0.048 0.000 1.091 115 I CA 1.136 62.453 61.300 0.029 0.000 1.368 115 I CB -0.335 37.688 38.000 0.038 0.000 1.058 115 I HN 0.210 nan 8.210 nan 0.000 0.410 116 I N 0.927 121.523 120.570 0.044 0.000 2.163 116 I HA -0.346 3.773 4.170 -0.086 0.000 0.243 116 I C 2.155 178.220 176.117 -0.087 0.000 1.085 116 I CA 1.456 62.780 61.300 0.041 0.000 1.347 116 I CB -0.578 37.438 38.000 0.027 0.000 1.044 116 I HN 0.325 nan 8.210 nan 0.000 0.408 117 N N 0.794 119.441 118.700 -0.087 0.000 2.205 117 N HA -0.203 4.486 4.740 -0.086 0.000 0.186 117 N C 1.728 177.185 175.510 -0.089 0.000 1.015 117 N CA 1.148 54.128 53.050 -0.117 0.000 0.862 117 N CB -0.299 38.143 38.487 -0.074 0.000 0.986 117 N HN 0.370 nan 8.380 nan 0.000 0.429 118 K N 0.838 121.216 120.400 -0.037 0.000 2.025 118 K HA 0.020 4.289 4.320 -0.086 0.000 0.207 118 K C 1.970 178.581 176.600 0.017 0.000 1.049 118 K CA 0.679 56.959 56.287 -0.011 0.000 0.933 118 K CB -0.104 32.396 32.500 0.001 0.000 0.714 118 K HN 0.088 nan 8.250 nan 0.000 0.438 119 L N 0.830 122.096 121.223 0.070 0.000 2.079 119 L HA -0.214 4.074 4.340 -0.086 0.000 0.210 119 L C 2.623 179.598 176.870 0.176 0.000 1.081 119 L CA 1.341 56.307 54.840 0.210 0.000 0.752 119 L CB -0.349 41.956 42.059 0.410 0.000 0.896 119 L HN 0.208 nan 8.230 nan 0.000 0.433 120 K N -0.347 119.909 120.400 -0.241 0.000 1.980 120 K HA 0.027 4.296 4.320 -0.086 0.000 0.208 120 K C 1.236 177.742 176.600 -0.157 0.000 1.043 120 K CA 0.879 56.856 56.287 -0.517 0.000 0.938 120 K CB -0.193 31.835 32.500 -0.787 0.000 0.724 120 K HN 0.353 nan 8.250 nan 0.000 0.438 121 G N 1.041 109.768 108.800 -0.123 0.000 2.552 121 G HA2 -0.318 3.591 3.960 -0.086 0.000 0.265 121 G HA3 -0.318 3.591 3.960 -0.086 0.000 0.265 121 G C -0.594 174.265 174.900 -0.069 0.000 1.234 121 G CA 0.033 45.096 45.100 -0.062 0.000 0.944 121 G HN 0.338 nan 8.290 nan 0.000 0.568 122 K N 1.170 121.549 120.400 -0.035 0.000 2.449 122 K HA 0.303 4.572 4.320 -0.086 0.000 0.237 122 K C 0.546 177.135 176.600 -0.019 0.000 1.265 122 K CA 0.105 56.376 56.287 -0.028 0.000 1.193 122 K CB 0.177 32.669 32.500 -0.013 0.000 1.515 122 K HN 0.404 nan 8.250 nan 0.000 0.259 123 R N 0.231 120.707 120.500 -0.040 0.000 2.750 123 R HA 0.432 4.721 4.340 -0.086 0.000 0.281 123 R C -0.833 175.458 176.300 -0.015 0.000 0.972 123 R CA -0.306 55.789 56.100 -0.009 0.000 0.912 123 R CB 1.467 31.775 30.300 0.014 0.000 1.187 123 R HN 0.384 nan 8.270 nan 0.000 0.464 137 I N 1.698 122.219 120.570 -0.081 0.000 2.668 137 I HA 0.418 4.536 4.170 -0.086 0.000 0.285 137 I C 0.051 176.055 176.117 -0.188 0.000 1.168 137 I CA 0.138 61.352 61.300 -0.142 0.000 1.424 137 I CB 1.037 38.921 38.000 -0.193 0.000 1.377 137 I HN 0.526 nan 8.210 nan 0.000 0.560 138 Q N 7.037 126.743 119.800 -0.158 0.000 2.345 138 Q HA 0.406 4.694 4.340 -0.086 0.000 0.268 138 Q C -1.793 174.127 176.000 -0.133 0.000 1.054 138 Q CA -0.432 55.309 55.803 -0.103 0.000 0.835 138 Q CB 1.141 29.896 28.738 0.028 0.000 1.339 138 Q HN 0.536 nan 8.270 nan 0.000 0.447 139 W N 3.452 124.773 121.300 0.035 0.000 2.215 139 W HA 0.460 5.069 4.660 -0.085 0.000 0.342 139 W C -0.160 176.427 176.519 0.113 0.000 1.237 139 W CA -0.302 57.049 57.345 0.010 0.000 1.283 139 W CB 0.420 29.840 29.460 -0.067 0.000 1.131 139 W HN 0.506 nan 8.180 nan 0.000 0.606 140 F N -0.411 119.670 119.950 0.218 0.000 2.577 140 F HA 0.855 5.330 4.527 -0.086 0.000 0.318 140 F C -0.508 175.359 175.800 0.111 0.000 1.065 140 F CA -1.696 56.379 58.000 0.125 0.000 0.929 140 F CB 1.170 40.209 39.000 0.066 0.000 1.237 140 F HN 0.074 nan 8.300 nan 0.000 0.468 141 S N 2.914 118.659 115.700 0.076 0.000 2.482 141 S HA 0.638 5.056 4.470 -0.086 0.000 0.303 141 S C -0.263 174.353 174.600 0.027 0.000 1.091 141 S CA -0.801 57.367 58.200 -0.054 0.000 1.057 141 S CB 1.337 64.524 63.200 -0.021 0.000 1.031 141 S HN 0.643 nan 8.310 nan 0.000 0.485 142 L N 2.492 123.694 121.223 -0.035 0.000 2.475 142 L HA 0.181 4.470 4.340 -0.086 0.000 0.250 142 L C 2.185 179.078 176.870 0.039 0.000 1.224 142 L CA -0.256 54.612 54.840 0.047 0.000 0.821 142 L CB 0.231 42.318 42.059 0.048 0.000 1.141 142 L HN 0.855 nan 8.230 nan 0.000 0.494 143 E N 0.546 120.777 120.200 0.052 0.000 2.338 143 E HA -0.217 4.081 4.350 -0.086 0.000 0.197 143 E C 0.759 177.371 176.600 0.019 0.000 1.007 143 E CA 1.555 57.977 56.400 0.036 0.000 0.849 143 E CB -0.413 29.310 29.700 0.038 0.000 0.774 143 E HN 0.851 nan 8.360 nan 0.000 0.506 144 N N -0.682 118.028 118.700 0.016 0.000 2.235 144 N HA 0.178 4.866 4.740 -0.086 0.000 0.209 144 N C 1.125 176.625 175.510 -0.018 0.000 1.122 144 N CA 0.126 53.179 53.050 0.005 0.000 0.845 144 N CB 0.956 39.453 38.487 0.017 0.000 1.004 144 N HN 0.224 nan 8.380 nan 0.000 0.499 145 G N 0.270 109.050 108.800 -0.032 0.000 2.234 145 G HA2 -0.285 3.624 3.960 -0.086 0.000 0.235 145 G HA3 -0.285 3.624 3.960 -0.086 0.000 0.235 145 G C 0.076 174.907 174.900 -0.115 0.000 0.997 145 G CA 0.060 45.119 45.100 -0.068 0.000 0.623 145 G HN 0.222 nan 8.290 nan 0.000 0.514 146 V N 1.790 121.641 119.914 -0.106 0.000 2.694 146 V HA 0.271 4.340 4.120 -0.086 0.000 0.306 146 V C 0.891 176.832 176.094 -0.255 0.000 1.054 146 V CA 0.815 63.010 62.300 -0.175 0.000 1.161 146 V CB 1.180 32.921 31.823 -0.137 0.000 0.916 146 V HN 0.382 nan 8.190 nan 0.000 0.490 147 K N 5.068 125.278 120.400 -0.317 0.000 2.164 147 K HA 0.728 4.997 4.320 -0.086 0.000 0.258 147 K C -0.957 175.521 176.600 -0.203 0.000 0.951 147 K CA -0.524 55.586 56.287 -0.295 0.000 0.844 147 K CB 1.702 33.886 32.500 -0.527 0.000 1.099 147 K HN 0.511 nan 8.250 nan 0.000 0.435 148 I N 3.665 124.075 120.570 -0.266 0.000 2.534 148 I HA 0.221 4.340 4.170 -0.086 0.000 0.288 148 I C -0.487 175.527 176.117 -0.173 0.000 1.077 148 I CA -0.857 60.249 61.300 -0.323 0.000 1.051 148 I CB 1.707 39.286 38.000 -0.701 0.000 1.234 148 I HN 0.368 nan 8.210 nan 0.000 0.425 149 L N 5.129 126.231 121.223 -0.202 0.000 2.490 149 L HA 0.007 4.296 4.340 -0.086 0.000 0.274 149 L C 1.080 177.949 176.870 -0.001 0.000 1.201 149 L CA 0.004 54.623 54.840 -0.370 0.000 0.869 149 L CB 0.338 42.089 42.059 -0.513 0.000 1.123 149 L HN 0.714 nan 8.230 nan 0.000 0.484 150 D N -0.646 119.791 120.400 0.063 0.000 2.349 150 D HA -0.029 4.560 4.640 -0.086 0.000 0.224 150 D C 0.146 176.464 176.300 0.030 0.000 1.029 150 D CA 0.083 54.184 54.000 0.168 0.000 0.879 150 D CB 0.050 40.929 40.800 0.131 0.000 0.906 150 D HN 0.373 nan 8.370 nan 0.000 0.528 151 T N 2.021 116.559 114.554 -0.027 0.000 2.848 151 T HA 0.480 4.778 4.350 -0.086 0.000 0.285 151 T C -2.741 171.933 174.700 -0.044 0.000 0.995 151 T CA -1.304 60.773 62.100 -0.040 0.000 0.970 151 T CB 2.598 71.430 68.868 -0.059 0.000 0.976 151 T HN -0.029 nan 8.240 nan 0.000 0.441 152 P HA 0.392 nan 4.420 nan 0.000 0.281 152 P C -0.022 177.259 177.300 -0.032 0.000 1.249 152 P CA -0.416 62.666 63.100 -0.030 0.000 0.810 152 P CB 0.696 32.384 31.700 -0.020 0.000 1.008 153 G N 2.402 111.182 108.800 -0.032 0.000 2.349 153 G HA2 0.439 4.348 3.960 -0.086 0.000 0.281 153 G HA3 0.439 4.348 3.960 -0.086 0.000 0.281 153 G C -0.169 174.717 174.900 -0.023 0.000 1.182 153 G CA -0.584 44.508 45.100 -0.012 0.000 0.899 153 G HN 0.404 nan 8.290 nan 0.000 0.455 154 I N 2.704 123.255 120.570 -0.033 0.000 2.312 154 I HA 0.197 4.315 4.170 -0.086 0.000 0.291 154 I C -0.014 175.988 176.117 -0.191 0.000 1.031 154 I CA -0.297 60.920 61.300 -0.139 0.000 1.293 154 I CB 1.188 39.093 38.000 -0.158 0.000 1.403 154 I HN 0.155 nan 8.210 nan 0.000 0.484 155 L N 7.405 128.493 121.223 -0.224 0.000 2.275 155 L HA 0.428 4.716 4.340 -0.086 0.000 0.288 155 L C -0.942 175.728 176.870 -0.334 0.000 1.046 155 L CA -0.618 54.134 54.840 -0.147 0.000 0.805 155 L CB 0.381 42.437 42.059 -0.004 0.000 1.193 155 L HN 0.403 nan 8.230 nan 0.000 0.426 156 Y N 2.066 122.383 120.300 0.028 0.000 2.360 156 Y HA 0.527 5.024 4.550 -0.088 0.000 0.337 156 Y C 0.127 176.037 175.900 0.017 0.000 1.039 156 Y CA -0.815 57.297 58.100 0.019 0.000 1.109 156 Y CB 1.558 40.025 38.460 0.012 0.000 1.201 156 Y HN 0.504 nan 8.280 nan 0.000 0.458 157 K N 1.171 121.655 120.400 0.139 0.000 2.352 157 K HA 0.427 4.695 4.320 -0.086 0.000 0.240 157 K C -0.825 175.810 176.600 0.057 0.000 1.017 157 K CA -1.208 55.131 56.287 0.086 0.000 0.851 157 K CB 1.329 33.874 32.500 0.075 0.000 1.261 157 K HN 0.609 nan 8.250 nan 0.000 0.451 158 N N 1.842 120.552 118.700 0.016 0.000 2.470 158 N HA 0.073 4.761 4.740 -0.086 0.000 0.268 158 N C -0.873 174.596 175.510 -0.069 0.000 1.136 158 N CA -0.157 52.868 53.050 -0.042 0.000 0.961 158 N CB 0.378 38.803 38.487 -0.104 0.000 1.067 158 N HN 0.624 nan 8.380 nan 0.000 0.468 159 I N 3.678 124.221 120.570 -0.044 0.000 2.503 159 I HA 0.230 4.349 4.170 -0.086 0.000 0.277 159 I C -0.698 175.454 176.117 0.058 0.000 1.078 159 I CA -0.821 60.469 61.300 -0.017 0.000 1.184 159 I CB -0.138 37.871 38.000 0.015 0.000 1.353 159 I HN 0.446 nan 8.210 nan 0.000 0.490 160 F N 3.348 123.287 119.950 -0.017 0.000 2.523 160 F HA 0.688 5.162 4.527 -0.089 0.000 0.322 160 F C -0.070 175.712 175.800 -0.030 0.000 1.361 160 F CA -0.636 57.348 58.000 -0.028 0.000 1.151 160 F CB 0.530 39.512 39.000 -0.029 0.000 1.391 160 F HN 0.220 nan 8.300 nan 0.000 0.566 161 S N -0.112 115.646 115.700 0.097 0.000 2.521 161 S HA 0.290 4.709 4.470 -0.086 0.000 0.295 161 S C 0.599 175.218 174.600 0.030 0.000 1.098 161 S CA -0.528 57.711 58.200 0.064 0.000 0.999 161 S CB 2.017 65.224 63.200 0.012 0.000 1.034 161 S HN 0.674 nan 8.310 nan 0.000 0.483 162 E N 1.598 121.806 120.200 0.014 0.000 2.118 162 E HA -0.258 4.041 4.350 -0.086 0.000 0.195 162 E C 1.116 177.696 176.600 -0.034 0.000 0.992 162 E CA 1.848 58.232 56.400 -0.026 0.000 0.804 162 E CB -0.197 29.485 29.700 -0.031 0.000 0.741 162 E HN 0.865 nan 8.360 nan 0.000 0.458 163 D N -0.334 120.058 120.400 -0.013 0.000 2.144 163 D HA -0.167 4.421 4.640 -0.086 0.000 0.199 163 D C 1.962 178.255 176.300 -0.011 0.000 0.984 163 D CA 0.777 54.775 54.000 -0.004 0.000 0.834 163 D CB -0.031 40.777 40.800 0.013 0.000 0.955 163 D HN 0.220 nan 8.370 nan 0.000 0.465 164 L N 0.285 121.498 121.223 -0.016 0.000 2.072 164 L HA 0.126 4.414 4.340 -0.086 0.000 0.205 164 L C 2.144 178.991 176.870 -0.038 0.000 1.079 164 L CA 1.938 56.766 54.840 -0.020 0.000 0.752 164 L CB -1.059 40.984 42.059 -0.027 0.000 0.906 164 L HN 0.051 nan 8.230 nan 0.000 0.436 165 A N -0.131 122.657 122.820 -0.053 0.000 1.892 165 A HA -0.191 4.077 4.320 -0.086 0.000 0.218 165 A C 2.474 179.977 177.584 -0.136 0.000 1.188 165 A CA 2.241 54.224 52.037 -0.090 0.000 0.631 165 A CB -1.329 17.605 19.000 -0.109 0.000 0.822 165 A HN 0.604 nan 8.150 nan 0.000 0.447 166 A N -0.457 122.283 122.820 -0.133 0.000 1.877 166 A HA -0.187 4.082 4.320 -0.086 0.000 0.216 166 A C 2.132 179.620 177.584 -0.159 0.000 1.186 166 A CA 2.014 53.956 52.037 -0.159 0.000 0.620 166 A CB -0.465 18.483 19.000 -0.085 0.000 0.822 166 A HN 0.546 nan 8.150 nan 0.000 0.443 167 K N -0.479 119.864 120.400 -0.093 0.000 2.057 167 K HA 0.031 4.299 4.320 -0.086 0.000 0.207 167 K C 1.801 178.344 176.600 -0.095 0.000 1.049 167 K CA 1.241 57.479 56.287 -0.081 0.000 0.931 167 K CB -0.313 32.199 32.500 0.019 0.000 0.714 167 K HN 0.456 nan 8.250 nan 0.000 0.440 168 L N 0.605 121.784 121.223 -0.073 0.000 2.201 168 L HA -0.146 4.143 4.340 -0.086 0.000 0.212 168 L C 2.255 179.075 176.870 -0.084 0.000 1.105 168 L CA 0.323 55.130 54.840 -0.056 0.000 0.775 168 L CB -0.268 41.769 42.059 -0.036 0.000 0.913 168 L HN 0.199 nan 8.230 nan 0.000 0.440 169 L N -0.232 120.902 121.223 -0.149 0.000 2.072 169 L HA -0.158 4.131 4.340 -0.086 0.000 0.205 169 L C 2.274 179.031 176.870 -0.188 0.000 1.079 169 L CA 1.620 56.343 54.840 -0.195 0.000 0.752 169 L CB -0.343 41.505 42.059 -0.352 0.000 0.906 169 L HN 0.077 nan 8.230 nan 0.000 0.436 170 L N -0.594 120.470 121.223 -0.264 0.000 2.042 170 L HA -0.182 4.106 4.340 -0.086 0.000 0.210 170 L C 2.375 179.124 176.870 -0.202 0.000 1.076 170 L CA 1.495 56.120 54.840 -0.359 0.000 0.749 170 L CB -0.633 40.878 42.059 -0.914 0.000 0.893 170 L HN 0.417 nan 8.230 nan 0.000 0.432 171 V N -3.236 116.632 119.914 -0.076 0.000 3.461 171 V HA 0.313 4.382 4.120 -0.086 0.000 0.267 171 V C 1.385 177.507 176.094 0.046 0.000 1.186 171 V CA 0.578 62.925 62.300 0.078 0.000 1.154 171 V CB -0.546 31.343 31.823 0.111 0.000 0.802 171 V HN 0.555 nan 8.190 nan 0.000 0.474 172 G N 0.303 109.111 108.800 0.013 0.000 2.143 172 G HA2 -0.328 3.581 3.960 -0.086 0.000 0.248 172 G HA3 -0.328 3.581 3.960 -0.086 0.000 0.248 172 G C 0.863 175.776 174.900 0.021 0.000 0.991 172 G CA 0.848 45.965 45.100 0.027 0.000 0.689 172 G HN 0.829 nan 8.290 nan 0.000 0.522 173 S N -1.542 114.163 115.700 0.007 0.000 2.446 173 S HA 0.330 4.749 4.470 -0.086 0.000 0.225 173 S C 0.972 175.581 174.600 0.015 0.000 1.016 173 S CA 1.113 59.315 58.200 0.004 0.000 0.943 173 S CB -0.041 63.155 63.200 -0.007 0.000 0.786 173 S HN 0.900 nan 8.310 nan 0.000 0.508 174 L N 2.648 123.874 121.223 0.003 0.000 2.305 174 L HA 0.593 4.882 4.340 -0.086 0.000 0.284 174 L C -2.709 174.168 176.870 0.011 0.000 1.013 174 L CA -2.306 52.539 54.840 0.009 0.000 0.819 174 L CB 1.353 43.398 42.059 -0.022 0.000 1.227 174 L HN -0.090 nan 8.230 nan 0.000 0.417 175 P HA 0.046 nan 4.420 nan 0.000 0.267 175 P C 0.815 178.153 177.300 0.062 0.000 1.200 175 P CA -0.238 62.895 63.100 0.054 0.000 0.772 175 P CB 0.706 32.440 31.700 0.057 0.000 0.855 176 V N 2.346 122.328 119.914 0.114 0.000 2.427 176 V HA -0.235 3.834 4.120 -0.086 0.000 0.248 176 V C 1.872 178.079 176.094 0.187 0.000 1.051 176 V CA 1.879 64.304 62.300 0.209 0.000 1.048 176 V CB -1.200 30.772 31.823 0.248 0.000 0.666 176 V HN 0.544 nan 8.190 nan 0.000 0.456 177 E N 0.411 120.683 120.200 0.120 0.000 2.130 177 E HA -0.215 4.083 4.350 -0.086 0.000 0.196 177 E C 2.233 178.874 176.600 0.067 0.000 0.998 177 E CA 1.191 57.645 56.400 0.091 0.000 0.806 177 E CB -0.331 29.407 29.700 0.064 0.000 0.738 177 E HN 0.482 nan 8.360 nan 0.000 0.459 178 R N 0.098 120.626 120.500 0.046 0.000 2.310 178 R HA 0.095 4.383 4.340 -0.086 0.000 0.202 178 R C -0.187 176.097 176.300 -0.026 0.000 0.933 178 R CA -0.012 56.096 56.100 0.013 0.000 1.054 178 R CB 0.282 30.589 30.300 0.012 0.000 0.985 178 R HN 0.113 nan 8.270 nan 0.000 0.489 179 I N 1.429 121.976 120.570 -0.037 0.000 2.325 179 I HA 0.070 4.189 4.170 -0.086 0.000 0.291 179 I C 0.786 176.832 176.117 -0.118 0.000 1.019 179 I CA 0.195 61.382 61.300 -0.189 0.000 1.302 179 I CB 1.423 39.109 38.000 -0.523 0.000 1.401 179 I HN -0.007 nan 8.210 nan 0.000 0.485 180 E N 2.913 123.036 120.200 -0.128 0.000 2.583 180 E HA 0.108 4.407 4.350 -0.086 0.000 0.213 180 E C -0.372 176.182 176.600 -0.077 0.000 0.989 180 E CA 0.120 56.485 56.400 -0.058 0.000 0.991 180 E CB 1.100 30.778 29.700 -0.037 0.000 1.040 180 E HN 0.525 nan 8.360 nan 0.000 0.481 181 D N 1.077 121.380 120.400 -0.162 0.000 2.629 181 D HA 0.049 4.637 4.640 -0.086 0.000 0.250 181 D C 1.054 177.237 176.300 -0.195 0.000 1.126 181 D CA -0.238 53.678 54.000 -0.139 0.000 0.852 181 D CB 1.482 42.201 40.800 -0.135 0.000 1.335 181 D HN -0.104 nan 8.370 nan 0.000 0.518 182 Q N 2.849 122.618 119.800 -0.053 0.000 2.291 182 Q HA -0.083 4.206 4.340 -0.086 0.000 0.206 182 Q C 1.072 177.016 176.000 -0.092 0.000 0.976 182 Q CA 0.909 56.746 55.803 0.058 0.000 0.875 182 Q CB 0.104 28.887 28.738 0.075 0.000 0.927 182 Q HN 0.339 nan 8.270 nan 0.000 0.450 183 R N 0.240 120.656 120.500 -0.140 0.000 2.235 183 R HA 0.079 4.368 4.340 -0.086 0.000 0.213 183 R C 1.902 178.110 176.300 -0.153 0.000 1.059 183 R CA 0.898 56.911 56.100 -0.145 0.000 0.997 183 R CB -0.062 30.176 30.300 -0.103 0.000 0.884 183 R HN 0.376 nan 8.270 nan 0.000 0.462 184 I N -0.391 120.032 120.570 -0.245 0.000 2.333 184 I HA -0.195 3.924 4.170 -0.086 0.000 0.246 184 I C 1.323 177.284 176.117 -0.260 0.000 1.106 184 I CA 0.977 62.101 61.300 -0.294 0.000 1.411 184 I CB -0.095 37.651 38.000 -0.424 0.000 1.082 184 I HN 0.021 nan 8.210 nan 0.000 0.420 185 F N 1.408 121.304 119.950 -0.091 0.000 2.171 185 F HA -0.177 4.284 4.527 -0.110 0.000 0.300 185 F C 2.455 178.375 175.800 0.201 0.000 1.090 185 F CA 1.242 59.271 58.000 0.049 0.000 1.293 185 F CB -0.779 38.314 39.000 0.154 0.000 1.013 185 F HN 0.109 nan 8.300 nan 0.000 0.486 186 E N -0.634 119.572 120.200 0.010 0.000 2.112 186 E HA -0.124 4.175 4.350 -0.086 0.000 0.190 186 E C 2.402 179.126 176.600 0.207 0.000 0.979 186 E CA 0.221 56.584 56.400 -0.061 0.000 0.814 186 E CB -0.126 29.355 29.700 -0.365 0.000 0.762 186 E HN 0.106 nan 8.360 nan 0.000 0.460 187 R N 1.035 121.592 120.500 0.096 0.000 2.080 187 R HA -0.111 4.178 4.340 -0.086 0.000 0.236 187 R C 2.263 178.664 176.300 0.168 0.000 1.137 187 R CA 1.556 57.713 56.100 0.096 0.000 0.943 187 R CB -0.689 29.619 30.300 0.013 0.000 0.846 187 R HN 0.178 nan 8.270 nan 0.000 0.431 188 A N 0.193 123.117 122.820 0.173 0.000 1.917 188 A HA -0.223 4.045 4.320 -0.086 0.000 0.219 188 A C 2.132 180.026 177.584 0.515 0.000 1.182 188 A CA 1.637 53.807 52.037 0.223 0.000 0.633 188 A CB -0.820 18.174 19.000 -0.009 0.000 0.819 188 A HN 0.449 nan 8.150 nan 0.000 0.448 189 F N 0.560 120.849 119.950 0.565 0.000 2.146 189 F HA -0.087 4.364 4.527 -0.127 0.000 0.298 189 F C 2.179 178.206 175.800 0.379 0.000 1.096 189 F CA 1.939 60.281 58.000 0.570 0.000 1.275 189 F CB -0.310 39.115 39.000 0.710 0.000 1.008 189 F HN 0.426 nan 8.300 nan 0.000 0.480 190 E N 0.583 120.924 120.200 0.235 0.000 2.097 190 E HA -0.257 4.042 4.350 -0.086 0.000 0.196 190 E C 2.285 178.892 176.600 0.011 0.000 1.000 190 E CA 2.109 58.538 56.400 0.048 0.000 0.804 190 E CB -0.360 29.413 29.700 0.122 0.000 0.740 190 E HN 0.578 nan 8.360 nan 0.000 0.454 191 I N 0.275 120.913 120.570 0.112 0.000 2.179 191 I HA -0.238 3.880 4.170 -0.086 0.000 0.242 191 I C 2.309 178.532 176.117 0.177 0.000 1.088 191 I CA 0.934 62.318 61.300 0.140 0.000 1.357 191 I CB -0.372 37.730 38.000 0.171 0.000 1.051 191 I HN 0.174 nan 8.210 nan 0.000 0.409 192 F N 1.889 121.884 119.950 0.075 0.000 2.043 192 F HA -0.326 4.143 4.527 -0.097 0.000 0.297 192 F C 2.488 178.232 175.800 -0.093 0.000 1.121 192 F CA 1.715 59.767 58.000 0.087 0.000 1.199 192 F CB -0.653 38.432 39.000 0.140 0.000 0.968 192 F HN 0.031 nan 8.300 nan 0.000 0.478 193 A N 0.504 123.057 122.820 -0.444 0.000 1.851 193 A HA -0.275 3.994 4.320 -0.086 0.000 0.216 193 A C 2.241 179.612 177.584 -0.355 0.000 1.195 193 A CA 2.265 53.956 52.037 -0.575 0.000 0.622 193 A CB -1.057 17.521 19.000 -0.702 0.000 0.831 193 A HN 0.462 nan 8.150 nan 0.000 0.444 194 R N 0.923 121.293 120.500 -0.216 0.000 2.119 194 R HA -0.150 4.139 4.340 -0.086 0.000 0.246 194 R C 2.165 178.388 176.300 -0.128 0.000 1.146 194 R CA 2.597 58.621 56.100 -0.126 0.000 0.962 194 R CB -0.755 29.511 30.300 -0.058 0.000 0.863 194 R HN 0.599 nan 8.270 nan 0.000 0.442 195 S N -1.669 113.953 115.700 -0.131 0.000 2.593 195 S HA 0.117 4.535 4.470 -0.086 0.000 0.217 195 S C 1.659 176.144 174.600 -0.192 0.000 0.966 195 S CA 0.240 58.375 58.200 -0.107 0.000 0.914 195 S CB -0.037 63.157 63.200 -0.010 0.000 0.776 195 S HN 0.461 nan 8.310 nan 0.000 0.523 196 I N -0.900 119.485 120.570 -0.308 0.000 4.033 196 I HA 0.372 4.491 4.170 -0.086 0.000 0.296 196 I C 1.587 177.572 176.117 -0.219 0.000 1.210 196 I CA 0.848 61.954 61.300 -0.323 0.000 1.341 196 I CB 1.097 38.747 38.000 -0.583 0.000 1.369 196 I HN 0.509 nan 8.210 nan 0.000 0.453 197 G N 0.925 109.593 108.800 -0.220 0.000 3.302 197 G HA2 -0.050 3.858 3.960 -0.086 0.000 0.216 197 G HA3 -0.050 3.858 3.960 -0.086 0.000 0.216 197 G C 0.375 175.206 174.900 -0.115 0.000 1.008 197 G CA -0.336 44.685 45.100 -0.132 0.000 0.852 197 G HN 0.146 nan 8.290 nan 0.000 0.485 198 I N 1.279 121.756 120.570 -0.155 0.000 3.055 198 I HA 0.069 4.188 4.170 -0.086 0.000 0.308 198 I C 1.244 177.314 176.117 -0.079 0.000 1.224 198 I CA 1.412 62.654 61.300 -0.096 0.000 1.443 198 I CB 0.581 38.484 38.000 -0.162 0.000 1.318 198 I HN 0.341 nan 8.210 nan 0.000 0.577 199 E N 2.253 122.457 120.200 0.006 0.000 2.753 199 E HA 0.044 4.342 4.350 -0.086 0.000 0.218 199 E C -0.008 176.655 176.600 0.105 0.000 0.956 199 E CA -0.133 56.288 56.400 0.034 0.000 1.244 199 E CB 0.641 30.357 29.700 0.026 0.000 1.114 199 E HN 0.770 nan 8.360 nan 0.000 0.530 200 S N -0.101 115.699 115.700 0.166 0.000 2.655 200 S HA 0.334 4.753 4.470 -0.086 0.000 0.265 200 S C 0.490 175.269 174.600 0.299 0.000 1.240 200 S CA -0.463 57.866 58.200 0.214 0.000 0.986 200 S CB 1.465 64.805 63.200 0.233 0.000 0.985 200 S HN 0.128 nan 8.310 nan 0.000 0.562 201 S N 0.320 116.162 115.700 0.236 0.000 2.601 201 S HA 0.283 4.702 4.470 -0.086 0.000 0.271 201 S C 0.627 175.350 174.600 0.205 0.000 1.305 201 S CA -0.637 57.714 58.200 0.252 0.000 1.022 201 S CB 0.083 63.387 63.200 0.175 0.000 0.940 201 S HN 0.778 nan 8.310 nan 0.000 0.525 202 F N 3.260 123.237 119.950 0.046 0.000 2.043 202 F HA -0.177 4.408 4.527 0.096 0.000 0.297 202 F C 2.528 178.283 175.800 -0.075 0.000 1.118 202 F CA 2.535 60.389 58.000 -0.244 0.000 1.202 202 F CB -1.023 37.978 39.000 0.002 0.000 0.965 202 F HN 0.673 nan 8.300 nan 0.000 0.482 203 S N -0.106 115.690 115.700 0.159 0.000 2.374 203 S HA -0.257 4.162 4.470 -0.086 0.000 0.227 203 S C 1.821 176.395 174.600 -0.043 0.000 1.037 203 S CA 1.760 59.993 58.200 0.055 0.000 1.024 203 S CB -0.484 62.803 63.200 0.146 0.000 0.861 203 S HN 0.532 nan 8.310 nan 0.000 0.456 204 E N -0.055 120.136 120.200 -0.016 0.000 2.047 204 E HA -0.087 4.211 4.350 -0.086 0.000 0.191 204 E C 1.776 178.305 176.600 -0.119 0.000 0.987 204 E CA 0.908 57.287 56.400 -0.036 0.000 0.799 204 E CB -0.219 29.494 29.700 0.020 0.000 0.752 204 E HN 0.502 nan 8.360 nan 0.000 0.449 205 F N 0.221 119.970 119.950 -0.335 0.000 2.091 205 F HA -0.239 4.240 4.527 -0.081 0.000 0.299 205 F C 1.641 177.040 175.800 -0.668 0.000 1.103 205 F CA 1.509 59.186 58.000 -0.538 0.000 1.228 205 F CB -0.069 38.412 39.000 -0.864 0.000 0.984 205 F HN -0.039 nan 8.300 nan 0.000 0.477 206 F N -0.008 119.666 119.950 -0.461 0.000 2.416 206 F HA -0.007 4.461 4.527 -0.099 0.000 0.296 206 F C 2.440 178.065 175.800 -0.291 0.000 1.099 206 F CA 0.854 58.569 58.000 -0.474 0.000 1.427 206 F CB -0.681 37.909 39.000 -0.683 0.000 1.079 206 F HN -0.024 nan 8.300 nan 0.000 0.536 207 E N 0.640 120.779 120.200 -0.103 0.000 2.051 207 E HA -0.260 4.039 4.350 -0.086 0.000 0.192 207 E C 1.668 178.193 176.600 -0.125 0.000 0.991 207 E CA 1.677 58.027 56.400 -0.085 0.000 0.799 207 E CB -0.237 29.422 29.700 -0.068 0.000 0.748 207 E HN 0.352 nan 8.360 nan 0.000 0.449 208 D N -0.555 119.727 120.400 -0.196 0.000 2.117 208 D HA -0.169 4.420 4.640 -0.086 0.000 0.197 208 D C 1.946 178.088 176.300 -0.262 0.000 0.987 208 D CA 0.825 54.691 54.000 -0.224 0.000 0.829 208 D CB -0.354 40.292 40.800 -0.257 0.000 0.961 208 D HN 0.126 nan 8.370 nan 0.000 0.460 209 F N 0.719 120.357 119.950 -0.521 0.000 2.161 209 F HA -0.095 4.385 4.527 -0.077 0.000 0.300 209 F C 2.137 177.802 175.800 -0.225 0.000 1.089 209 F CA 1.638 59.363 58.000 -0.458 0.000 1.282 209 F CB -0.315 38.301 39.000 -0.641 0.000 1.010 209 F HN 0.037 nan 8.300 nan 0.000 0.485 210 A N 0.173 122.969 122.820 -0.040 0.000 1.968 210 A HA -0.097 4.171 4.320 -0.086 0.000 0.217 210 A C 2.290 179.797 177.584 -0.129 0.000 1.169 210 A CA 1.269 53.276 52.037 -0.050 0.000 0.638 210 A CB -0.532 18.472 19.000 0.007 0.000 0.812 210 A HN 0.414 nan 8.150 nan 0.000 0.446 211 R N -0.418 119.998 120.500 -0.139 0.000 2.061 211 R HA -0.046 4.243 4.340 -0.086 0.000 0.230 211 R C 2.178 178.374 176.300 -0.174 0.000 1.140 211 R CA 1.363 57.384 56.100 -0.132 0.000 0.940 211 R CB -0.329 29.904 30.300 -0.112 0.000 0.839 211 R HN 0.377 nan 8.270 nan 0.000 0.429 212 K N 0.331 120.592 120.400 -0.232 0.000 2.366 212 K HA -0.143 4.126 4.320 -0.086 0.000 0.202 212 K C 1.035 177.450 176.600 -0.308 0.000 1.045 212 K CA 1.118 57.246 56.287 -0.265 0.000 0.934 212 K CB 0.233 32.537 32.500 -0.328 0.000 0.746 212 K HN 0.007 nan 8.250 nan 0.000 0.470 213 R N -1.494 118.800 120.500 -0.344 0.000 2.509 213 R HA 0.099 4.387 4.340 -0.086 0.000 0.297 213 R C 0.513 176.706 176.300 -0.178 0.000 0.951 213 R CA 0.636 56.547 56.100 -0.316 0.000 1.103 213 R CB 0.911 30.919 30.300 -0.487 0.000 1.283 213 R HN 0.293 nan 8.270 nan 0.000 0.534 214 G N 1.910 110.624 108.800 -0.144 0.000 2.198 214 G HA2 -0.244 3.665 3.960 -0.086 0.000 0.257 214 G HA3 -0.244 3.665 3.960 -0.086 0.000 0.257 214 G C -0.095 174.764 174.900 -0.069 0.000 1.042 214 G CA -0.004 45.042 45.100 -0.091 0.000 0.791 214 G HN 0.218 nan 8.290 nan 0.000 0.502 215 L N 0.542 121.722 121.223 -0.071 0.000 2.353 215 L HA 0.535 4.824 4.340 -0.086 0.000 0.269 215 L C 0.603 177.453 176.870 -0.032 0.000 1.085 215 L CA -0.518 54.299 54.840 -0.038 0.000 0.938 215 L CB 0.524 42.574 42.059 -0.016 0.000 1.312 215 L HN 0.084 nan 8.230 nan 0.000 0.429 216 L N 2.382 123.588 121.223 -0.029 0.000 2.334 216 L HA 0.557 4.846 4.340 -0.086 0.000 0.273 216 L C 0.184 177.044 176.870 -0.017 0.000 1.013 216 L CA -0.776 54.049 54.840 -0.025 0.000 0.816 216 L CB 2.277 44.319 42.059 -0.027 0.000 1.278 216 L HN 0.488 nan 8.230 nan 0.000 0.431 217 K N 1.257 121.648 120.400 -0.015 0.000 2.240 217 K HA 0.386 4.654 4.320 -0.086 0.000 0.237 217 K C -0.425 176.169 176.600 -0.010 0.000 1.027 217 K CA -1.077 55.204 56.287 -0.010 0.000 0.937 217 K CB 0.812 33.307 32.500 -0.009 0.000 1.171 217 K HN 0.361 nan 8.250 nan 0.000 0.479 218 K N 0.511 120.907 120.400 -0.007 0.000 2.569 218 K HA -0.120 4.149 4.320 -0.086 0.000 0.280 218 K C 0.895 177.491 176.600 -0.007 0.000 0.984 218 K CA 1.331 57.614 56.287 -0.006 0.000 1.064 218 K CB -0.035 32.462 32.500 -0.004 0.000 0.866 218 K HN 0.981 nan 8.250 nan 0.000 0.492 219 G N 1.494 110.289 108.800 -0.008 0.000 2.176 219 G HA2 -0.281 3.628 3.960 -0.086 0.000 0.253 219 G HA3 -0.281 3.628 3.960 -0.086 0.000 0.253 219 G C 0.710 175.604 174.900 -0.011 0.000 0.979 219 G CA 0.471 45.566 45.100 -0.008 0.000 0.641 219 G HN 1.236 nan 8.290 nan 0.000 0.530 220 G N -1.753 107.040 108.800 -0.013 0.000 2.176 220 G HA2 0.102 4.011 3.960 -0.086 0.000 0.252 220 G HA3 0.102 4.011 3.960 -0.086 0.000 0.252 220 G C 0.804 175.693 174.900 -0.018 0.000 1.024 220 G CA 1.124 46.214 45.100 -0.017 0.000 0.755 220 G HN 2.198 nan 8.290 nan 0.000 0.507 221 V N 0.435 120.339 119.914 -0.016 0.000 2.432 221 V HA 0.673 4.742 4.120 -0.086 0.000 0.275 221 V C -1.750 174.332 176.094 -0.019 0.000 1.043 221 V CA -2.295 59.995 62.300 -0.016 0.000 0.925 221 V CB 1.196 33.012 31.823 -0.011 0.000 0.985 221 V HN 0.071 nan 8.190 nan 0.000 0.466 222 P HA -0.037 nan 4.420 nan 0.000 0.259 222 P C -0.752 176.535 177.300 -0.021 0.000 1.155 222 P CA 0.574 63.657 63.100 -0.027 0.000 0.759 222 P CB 0.163 31.844 31.700 -0.032 0.000 0.753 223 D N 4.631 125.020 120.400 -0.018 0.000 2.453 223 D HA 0.044 4.633 4.640 -0.086 0.000 0.223 223 D C 1.219 177.506 176.300 -0.022 0.000 1.183 223 D CA -0.192 53.798 54.000 -0.017 0.000 0.933 223 D CB 0.206 41.000 40.800 -0.010 0.000 1.038 223 D HN 0.049 nan 8.370 nan 0.000 0.513 224 I N 2.645 123.188 120.570 -0.045 0.000 2.252 224 I HA -0.190 3.929 4.170 -0.086 0.000 0.245 224 I C 2.168 178.188 176.117 -0.163 0.000 1.102 224 I CA 0.778 62.020 61.300 -0.096 0.000 1.385 224 I CB -0.918 37.017 38.000 -0.108 0.000 1.064 224 I HN 0.463 nan 8.210 nan 0.000 0.414 225 E N 1.575 121.697 120.200 -0.129 0.000 2.065 225 E HA -0.258 4.041 4.350 -0.086 0.000 0.201 225 E C 2.408 178.945 176.600 -0.105 0.000 1.016 225 E CA 1.872 58.186 56.400 -0.144 0.000 0.818 225 E CB -0.103 29.557 29.700 -0.067 0.000 0.749 225 E HN 0.318 nan 8.360 nan 0.000 0.453 226 R N -0.384 120.094 120.500 -0.036 0.000 2.092 226 R HA -0.044 4.244 4.340 -0.086 0.000 0.231 226 R C 2.414 178.755 176.300 0.069 0.000 1.119 226 R CA 0.942 57.052 56.100 0.017 0.000 0.970 226 R CB -0.315 30.002 30.300 0.027 0.000 0.864 226 R HN 0.290 nan 8.270 nan 0.000 0.440 227 A N 1.239 124.105 122.820 0.078 0.000 1.877 227 A HA -0.145 4.124 4.320 -0.086 0.000 0.216 227 A C 2.149 179.774 177.584 0.069 0.000 1.186 227 A CA 1.139 53.323 52.037 0.245 0.000 0.620 227 A CB -0.529 18.644 19.000 0.289 0.000 0.822 227 A HN 0.174 nan 8.150 nan 0.000 0.443 228 L N -1.276 119.810 121.223 -0.229 0.000 2.012 228 L HA -0.250 4.039 4.340 -0.086 0.000 0.210 228 L C 2.930 179.821 176.870 0.035 0.000 1.073 228 L CA 1.816 56.434 54.840 -0.370 0.000 0.748 228 L CB -0.497 41.151 42.059 -0.685 0.000 0.891 228 L HN 0.429 nan 8.230 nan 0.000 0.431 229 M N -0.988 118.637 119.600 0.042 0.000 2.067 229 M HA -0.252 4.177 4.480 -0.086 0.000 0.260 229 M C 2.331 178.722 176.300 0.151 0.000 1.069 229 M CA 1.709 57.089 55.300 0.132 0.000 1.117 229 M CB -0.450 32.201 32.600 0.085 0.000 1.334 229 M HN 0.180 nan 8.290 nan 0.000 0.407 230 L N -0.129 121.189 121.223 0.158 0.000 2.017 230 L HA -0.193 4.095 4.340 -0.086 0.000 0.208 230 L C 2.272 179.243 176.870 0.168 0.000 1.073 230 L CA 1.781 56.742 54.840 0.202 0.000 0.745 230 L CB -0.683 41.559 42.059 0.305 0.000 0.894 230 L HN 0.219 nan 8.230 nan 0.000 0.432 231 F N -0.762 119.106 119.950 -0.137 0.000 2.102 231 F HA -0.257 4.217 4.527 -0.087 0.000 0.298 231 F C 1.953 177.539 175.800 -0.357 0.000 1.105 231 F CA 1.628 59.331 58.000 -0.494 0.000 1.239 231 F CB -0.449 37.981 39.000 -0.949 0.000 0.991 231 F HN 0.071 nan 8.300 nan 0.000 0.474 232 F N 0.525 120.419 119.950 -0.094 0.000 2.259 232 F HA -0.108 4.358 4.527 -0.101 0.000 0.298 232 F C 2.542 178.253 175.800 -0.148 0.000 1.088 232 F CA 1.595 59.491 58.000 -0.172 0.000 1.358 232 F CB -1.507 37.520 39.000 0.044 0.000 1.040 232 F HN -0.112 nan 8.300 nan 0.000 0.505 233 T N -0.295 114.314 114.554 0.092 0.000 2.652 233 T HA -0.216 4.083 4.350 -0.086 0.000 0.267 233 T C 1.792 176.492 174.700 -0.000 0.000 1.039 233 T CA 1.783 63.918 62.100 0.059 0.000 1.153 233 T CB -0.346 68.570 68.868 0.079 0.000 0.863 233 T HN 0.336 nan 8.240 nan 0.000 0.428 234 E N 0.317 120.484 120.200 -0.056 0.000 2.204 234 E HA -0.060 4.239 4.350 -0.086 0.000 0.194 234 E C 2.312 178.832 176.600 -0.133 0.000 0.989 234 E CA 0.615 56.975 56.400 -0.067 0.000 0.824 234 E CB -0.143 29.542 29.700 -0.025 0.000 0.756 234 E HN 0.278 nan 8.360 nan 0.000 0.477 235 V N 1.336 121.074 119.914 -0.293 0.000 2.323 235 V HA -0.218 3.851 4.120 -0.086 0.000 0.244 235 V C 2.358 178.484 176.094 0.054 0.000 1.041 235 V CA 1.736 63.920 62.300 -0.193 0.000 1.025 235 V CB -0.578 30.992 31.823 -0.422 0.000 0.656 235 V HN 0.284 nan 8.190 nan 0.000 0.451 236 A N -0.592 122.253 122.820 0.041 0.000 1.883 236 A HA -0.302 3.967 4.320 -0.086 0.000 0.217 236 A C 2.069 179.708 177.584 0.090 0.000 1.186 236 A CA 1.913 54.005 52.037 0.092 0.000 0.624 236 A CB -0.554 18.484 19.000 0.065 0.000 0.822 236 A HN 0.638 nan 8.150 nan 0.000 0.444 237 Q N -1.371 118.463 119.800 0.058 0.000 2.541 237 Q HA 0.168 4.457 4.340 -0.086 0.000 0.215 237 Q C 1.138 177.173 176.000 0.058 0.000 0.977 237 Q CA 0.387 56.222 55.803 0.053 0.000 0.934 237 Q CB -0.254 28.509 28.738 0.042 0.000 0.988 237 Q HN 0.939 nan 8.270 nan 0.000 0.521 238 G N 1.365 110.211 108.800 0.076 0.000 2.153 238 G HA2 -0.331 3.577 3.960 -0.086 0.000 0.252 238 G HA3 -0.331 3.577 3.960 -0.086 0.000 0.252 238 G C 0.592 175.532 174.900 0.067 0.000 0.994 238 G CA 0.637 45.783 45.100 0.077 0.000 0.698 238 G HN 0.336 nan 8.290 nan 0.000 0.521 239 K N -0.215 120.220 120.400 0.059 0.000 2.444 239 K HA 0.477 4.745 4.320 -0.086 0.000 0.193 239 K C 1.924 178.579 176.600 0.092 0.000 1.024 239 K CA 0.668 56.993 56.287 0.064 0.000 1.077 239 K CB 0.290 32.823 32.500 0.055 0.000 0.833 239 K HN 0.513 nan 8.250 nan 0.000 0.517 240 A N 0.898 123.786 122.820 0.114 0.000 2.574 240 A HA 0.481 4.749 4.320 -0.086 0.000 0.283 240 A C 0.308 178.045 177.584 0.254 0.000 1.270 240 A CA 0.130 52.292 52.037 0.208 0.000 0.945 240 A CB 0.238 19.344 19.000 0.177 0.000 1.127 240 A HN 0.238 nan 8.150 nan 0.000 0.522 241 G N -0.449 108.443 108.800 0.153 0.000 2.587 241 G HA2 -0.058 3.850 3.960 -0.086 0.000 0.686 241 G HA3 -0.058 3.850 3.960 -0.086 0.000 0.686 241 G C -0.566 174.370 174.900 0.060 0.000 1.236 241 G CA -1.063 44.097 45.100 0.100 0.000 0.820 241 G HN 0.414 nan 8.290 nan 0.000 0.645 242 R N -0.024 120.482 120.500 0.010 0.000 2.435 242 R HA 0.384 4.672 4.340 -0.086 0.000 0.325 242 R C -0.161 176.097 176.300 -0.070 0.000 1.149 242 R CA 0.091 56.171 56.100 -0.032 0.000 0.995 242 R CB 0.186 30.462 30.300 -0.040 0.000 1.008 242 R HN 0.430 nan 8.270 nan 0.000 0.470 243 V N 2.171 122.012 119.914 -0.123 0.000 2.686 243 V HA 0.247 4.316 4.120 -0.086 0.000 0.306 243 V C -0.341 175.426 176.094 -0.546 0.000 1.065 243 V CA -0.720 61.442 62.300 -0.230 0.000 0.894 243 V CB 2.399 34.168 31.823 -0.090 0.000 1.004 243 V HN 0.640 nan 8.190 nan 0.000 0.424 244 S N 3.092 118.501 115.700 -0.485 0.000 2.638 244 S HA 0.702 5.121 4.470 -0.086 0.000 0.298 244 S C -0.101 174.197 174.600 -0.504 0.000 1.111 244 S CA -0.349 57.501 58.200 -0.583 0.000 1.027 244 S CB 1.362 64.450 63.200 -0.187 0.000 1.064 244 S HN 0.570 nan 8.310 nan 0.000 0.525 245 F N 0.500 120.501 119.950 0.085 0.000 2.706 245 F HA 0.308 4.788 4.527 -0.078 0.000 0.308 245 F C 0.992 176.855 175.800 0.104 0.000 1.095 245 F CA -0.449 57.605 58.000 0.090 0.000 1.244 245 F CB 0.357 39.413 39.000 0.093 0.000 1.063 245 F HN 0.611 nan 8.300 nan 0.000 0.582 246 E N -0.364 119.990 120.200 0.257 0.000 2.412 246 E HA 0.704 5.002 4.350 -0.086 0.000 0.279 246 E C -1.179 175.683 176.600 0.437 0.000 0.984 246 E CA -1.134 55.446 56.400 0.299 0.000 0.788 246 E CB 2.303 32.192 29.700 0.314 0.000 1.277 246 E HN -0.007 nan 8.360 nan 0.000 0.455 247 R N 1.179 121.812 120.500 0.222 0.000 2.750 247 R HA 0.351 4.640 4.340 -0.086 0.000 0.281 247 R C -2.116 173.783 176.300 -0.668 0.000 0.972 247 R CA -2.030 53.933 56.100 -0.229 0.000 0.912 247 R CB 1.830 32.015 30.300 -0.191 0.000 1.187 247 R HN 0.354 nan 8.270 nan 0.000 0.464 248 P HA -0.107 nan 4.420 nan 0.000 0.220 248 P C 0.020 176.965 177.300 -0.590 0.000 1.148 248 P CA 1.061 63.279 63.100 -1.470 0.000 0.803 248 P CB 0.391 31.083 31.700 -1.679 0.000 0.782 249 E N -0.364 119.594 120.200 -0.403 0.000 2.153 249 E HA -0.110 4.188 4.350 -0.086 0.000 0.194 249 E C 0.757 177.293 176.600 -0.105 0.000 0.988 249 E CA 0.739 57.023 56.400 -0.194 0.000 0.811 249 E CB -0.850 28.755 29.700 -0.158 0.000 0.746 249 E HN 0.356 nan 8.360 nan 0.000 0.466 250 D N 0.000 120.346 120.400 -0.090 0.000 6.856 250 D HA 0.000 4.589 4.640 -0.086 0.000 0.175 250 D CA 0.000 54.001 54.000 0.001 0.000 0.868 250 D CB 0.000 40.835 40.800 0.058 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683