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 1dim_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVEKSVVFKA EGEHFTDQKG NTIVGSGSGG TTKYFRIPAM cTTSKGTIVV DATA SEQUENCE FADARHNTAS DQSFIDTAAA RSTDGGKTWN KKIAIYNDRV NSKLSRVMDP DATA SEQUENCE TcIVANIQGR ETILVMVGKW NNNDKTWGAY RDKAPDTDWD LVLYKSTDDG DATA SEQUENCE VTFSKVETNI HDIVTKNGTI SAMLGGVGSG LQLNDGKLVF PVQMVRTKNI DATA SEQUENCE TTVLNTSFIY STDGITWSLP SGYCEGFGSE NNIIEFNASL VNNIRNSGLR DATA SEQUENCE RSFETKDFGK TWTEFPPMDK KVDNRNHGVQ GSTITIPSGN KLVAAHSSAQ DATA SEQUENCE NKNNDYTRSD ISLYAHNLYS GEVKLIDDFY PKVGNASGAG YSCLSYRKNV DATA SEQUENCE DKETLYVVYE ANGSIEFQDL SRHLPVIKSY N 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.737 174.700 0.062 0.000 1.109 2 T CA 0.000 62.141 62.100 0.069 0.000 1.349 2 T CB 0.000 68.943 68.868 0.125 0.000 0.612 3 V N 1.259 121.203 119.914 0.050 0.000 2.881 3 V HA 0.359 4.479 4.120 0.000 0.000 0.303 3 V C 1.434 177.627 176.094 0.165 0.000 1.070 3 V CA 0.365 62.709 62.300 0.073 0.000 1.074 3 V CB 1.176 33.018 31.823 0.032 0.000 1.012 3 V HN 0.959 nan 8.190 nan 0.000 0.482 4 E N 2.800 123.076 120.200 0.126 0.000 2.086 4 E HA 0.067 4.417 4.350 0.000 0.000 0.190 4 E C 0.495 177.183 176.600 0.147 0.000 0.975 4 E CA 0.540 57.010 56.400 0.117 0.000 0.813 4 E CB 0.340 30.086 29.700 0.075 0.000 0.768 4 E HN 0.583 nan 8.360 nan 0.000 0.457 5 K N 0.063 120.571 120.400 0.181 0.000 2.525 5 K HA 0.248 4.568 4.320 0.000 0.000 0.254 5 K C -1.644 175.089 176.600 0.222 0.000 0.934 5 K CA -0.475 55.941 56.287 0.216 0.000 0.802 5 K CB 1.871 34.475 32.500 0.173 0.000 1.295 5 K HN 0.061 nan 8.250 nan 0.000 0.433 6 S N 0.614 116.475 115.700 0.269 0.000 2.596 6 S HA 0.505 4.975 4.470 0.000 0.000 0.270 6 S C -1.201 173.440 174.600 0.068 0.000 1.155 6 S CA -0.887 57.425 58.200 0.186 0.000 0.827 6 S CB 1.580 64.936 63.200 0.260 0.000 1.130 6 S HN 0.214 nan 8.310 nan 0.000 0.467 7 V N 2.725 122.622 119.914 -0.028 0.000 2.383 7 V HA 0.275 4.395 4.120 0.000 0.000 0.275 7 V C 1.038 176.873 176.094 -0.433 0.000 1.036 7 V CA -0.394 61.788 62.300 -0.197 0.000 0.889 7 V CB 0.981 32.721 31.823 -0.139 0.000 0.985 7 V HN 0.866 nan 8.190 nan 0.000 0.459 8 V N 4.490 123.944 119.914 -0.765 0.000 2.331 8 V HA 0.091 4.211 4.120 0.000 0.000 0.242 8 V C 0.301 175.650 176.094 -1.242 0.000 1.034 8 V CA 1.378 62.802 62.300 -1.459 0.000 1.027 8 V CB -0.257 30.557 31.823 -1.683 0.000 0.667 8 V HN 0.641 nan 8.190 nan 0.000 0.457 9 F N 0.159 119.683 119.950 -0.711 0.000 2.518 9 F HA 0.662 5.189 4.527 0.000 0.000 0.323 9 F C -0.148 175.243 175.800 -0.682 0.000 1.129 9 F CA -1.372 56.093 58.000 -0.893 0.000 0.920 9 F CB 1.583 39.586 39.000 -1.662 0.000 1.160 9 F HN -0.222 nan 8.300 nan 0.000 0.440 10 K N 2.582 122.842 120.400 -0.233 0.000 2.234 10 K HA 0.731 5.051 4.320 0.000 0.000 0.277 10 K C -0.437 176.243 176.600 0.133 0.000 1.038 10 K CA -0.378 55.869 56.287 -0.067 0.000 0.888 10 K CB 1.073 33.544 32.500 -0.048 0.000 1.091 10 K HN 0.689 nan 8.250 nan 0.000 0.467 11 A N 4.301 127.208 122.820 0.145 0.000 2.546 11 A HA 0.092 4.413 4.320 0.000 0.000 0.243 11 A C -0.151 177.499 177.584 0.110 0.000 1.063 11 A CA 0.577 52.723 52.037 0.180 0.000 0.757 11 A CB -0.444 18.562 19.000 0.010 0.000 0.991 11 A HN 0.987 nan 8.150 nan 0.000 0.503 12 E N 0.529 120.791 120.200 0.102 0.000 2.722 12 E HA -0.248 4.102 4.350 0.000 0.000 0.265 12 E C 0.746 177.344 176.600 -0.003 0.000 1.081 12 E CA 0.855 57.276 56.400 0.035 0.000 0.781 12 E CB -1.803 27.919 29.700 0.036 0.000 1.372 12 E HN 1.088 nan 8.360 nan 0.000 0.423 13 G N -0.093 108.712 108.800 0.008 0.000 4.008 13 G HA2 0.093 4.053 3.960 0.000 0.000 0.278 13 G HA3 0.093 4.053 3.960 0.000 0.000 0.278 13 G C -0.066 174.777 174.900 -0.095 0.000 1.021 13 G CA -0.344 44.731 45.100 -0.041 0.000 0.833 13 G HN -0.017 nan 8.290 nan 0.000 0.454 14 E N 0.556 120.679 120.200 -0.129 0.000 2.256 14 E HA 0.495 4.845 4.350 0.000 0.000 0.267 14 E C -1.456 174.852 176.600 -0.487 0.000 0.892 14 E CA -0.633 55.612 56.400 -0.258 0.000 0.775 14 E CB 2.015 31.628 29.700 -0.146 0.000 1.207 14 E HN 0.337 nan 8.360 nan 0.000 0.420 15 H N 0.747 119.591 119.070 -0.376 0.000 2.658 15 H HA 0.423 4.979 4.556 0.000 0.000 0.337 15 H C -0.950 174.152 175.328 -0.376 0.000 1.009 15 H CA -0.407 55.494 56.048 -0.244 0.000 1.231 15 H CB 0.848 30.553 29.762 -0.096 0.000 1.508 15 H HN 0.240 nan 8.280 nan 0.000 0.517 16 F N 0.856 120.948 119.950 0.238 0.000 2.523 16 F HA 0.506 5.033 4.527 0.000 0.000 0.329 16 F C 0.584 176.486 175.800 0.169 0.000 1.061 16 F CA -0.785 57.335 58.000 0.199 0.000 0.967 16 F CB 1.941 41.066 39.000 0.209 0.000 1.218 16 F HN 0.385 nan 8.300 nan 0.000 0.480 17 T N -2.005 112.780 114.554 0.385 0.000 2.912 17 T HA 0.569 4.919 4.350 0.000 0.000 0.288 17 T C -0.759 174.127 174.700 0.311 0.000 1.030 17 T CA -0.970 61.285 62.100 0.258 0.000 1.020 17 T CB 1.826 70.804 68.868 0.182 0.000 1.056 17 T HN 0.490 nan 8.240 nan 0.000 0.480 18 D N 0.510 121.014 120.400 0.173 0.000 2.440 18 D HA 0.095 4.736 4.640 0.000 0.000 0.269 18 D C 1.456 177.673 176.300 -0.137 0.000 1.249 18 D CA -0.717 53.290 54.000 0.011 0.000 1.055 18 D CB 0.313 41.066 40.800 -0.079 0.000 1.104 18 D HN 0.684 nan 8.370 nan 0.000 0.561 19 Q N -1.096 118.404 119.800 -0.501 0.000 2.437 19 Q HA -0.096 4.244 4.340 0.000 0.000 0.210 19 Q C 1.249 177.186 176.000 -0.105 0.000 0.972 19 Q CA 0.893 56.519 55.803 -0.295 0.000 0.903 19 Q CB -0.255 28.246 28.738 -0.396 0.000 0.967 19 Q HN 0.416 nan 8.270 nan 0.000 0.486 20 K N -0.238 120.109 120.400 -0.088 0.000 2.374 20 K HA 0.106 4.426 4.320 0.000 0.000 0.196 20 K C 0.661 177.259 176.600 -0.004 0.000 1.023 20 K CA 0.488 56.753 56.287 -0.037 0.000 1.103 20 K CB 0.462 32.938 32.500 -0.039 0.000 0.848 20 K HN 0.393 nan 8.250 nan 0.000 0.528 21 G N 1.020 109.829 108.800 0.016 0.000 2.175 21 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 21 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 21 G C -0.364 174.559 174.900 0.038 0.000 0.982 21 G CA -0.302 44.822 45.100 0.040 0.000 0.641 21 G HN 0.241 nan 8.290 nan 0.000 0.527 22 N N 0.783 119.499 118.700 0.026 0.000 2.529 22 N HA 0.425 5.165 4.740 0.000 0.000 0.278 22 N C 0.260 175.799 175.510 0.049 0.000 1.146 22 N CA 0.367 53.431 53.050 0.024 0.000 0.980 22 N CB 1.231 39.723 38.487 0.007 0.000 1.124 22 N HN 0.178 nan 8.380 nan 0.000 0.458 23 T N 1.344 115.923 114.554 0.042 0.000 2.919 23 T HA 0.289 4.639 4.350 0.000 0.000 0.302 23 T C 0.510 175.251 174.700 0.069 0.000 1.031 23 T CA -0.362 61.779 62.100 0.068 0.000 1.127 23 T CB 0.027 68.914 68.868 0.032 0.000 0.952 23 T HN 0.234 nan 8.240 nan 0.000 0.540 24 I N 5.261 125.892 120.570 0.102 0.000 2.322 24 I HA 0.206 4.376 4.170 0.000 0.000 0.292 24 I C -0.024 176.114 176.117 0.034 0.000 1.060 24 I CA -0.669 60.650 61.300 0.033 0.000 1.309 24 I CB 1.253 39.227 38.000 -0.044 0.000 1.415 24 I HN 0.283 nan 8.210 nan 0.000 0.492 25 V N 7.114 127.033 119.914 0.009 0.000 2.356 25 V HA 0.287 4.407 4.120 0.000 0.000 0.258 25 V C 1.021 177.122 176.094 0.012 0.000 1.065 25 V CA -0.271 62.049 62.300 0.033 0.000 0.935 25 V CB 0.306 32.137 31.823 0.013 0.000 1.061 25 V HN 0.903 nan 8.190 nan 0.000 0.484 26 G N 3.190 112.023 108.800 0.055 0.000 2.525 26 G HA2 0.337 4.297 3.960 0.000 0.000 0.287 26 G HA3 0.337 4.297 3.960 0.000 0.000 0.287 26 G C 0.756 175.689 174.900 0.055 0.000 1.350 26 G CA -0.281 44.868 45.100 0.082 0.000 1.039 26 G HN 0.563 nan 8.290 nan 0.000 0.513 27 S N -0.737 114.996 115.700 0.055 0.000 2.575 27 S HA 0.217 4.687 4.470 0.000 0.000 0.215 27 S C 1.291 175.910 174.600 0.032 0.000 0.966 27 S CA 0.167 58.387 58.200 0.032 0.000 0.911 27 S CB 0.056 63.270 63.200 0.022 0.000 0.780 27 S HN 0.855 nan 8.310 nan 0.000 0.514 28 G N 2.002 110.822 108.800 0.034 0.000 2.634 28 G HA2 0.350 4.310 3.960 0.000 0.000 0.255 28 G HA3 0.350 4.310 3.960 0.000 0.000 0.255 28 G C -0.023 174.892 174.900 0.025 0.000 1.205 28 G CA -0.560 44.556 45.100 0.026 0.000 0.884 28 G HN 0.392 nan 8.290 nan 0.000 0.549 29 S N -0.668 115.047 115.700 0.026 0.000 2.546 29 S HA 0.379 4.849 4.470 0.000 0.000 0.290 29 S C 1.403 176.032 174.600 0.048 0.000 1.290 29 S CA 0.332 58.553 58.200 0.034 0.000 1.069 29 S CB 0.841 64.060 63.200 0.032 0.000 0.846 29 S HN 2.342 nan 8.310 nan 0.000 0.495 30 G N 2.083 110.925 108.800 0.070 0.000 2.143 30 G HA2 0.127 4.087 3.960 0.000 0.000 0.248 30 G HA3 0.127 4.087 3.960 0.000 0.000 0.248 30 G C 1.037 176.056 174.900 0.198 0.000 0.991 30 G CA 0.331 45.505 45.100 0.124 0.000 0.689 30 G HN 2.443 nan 8.290 nan 0.000 0.522 31 G N -1.397 107.476 108.800 0.120 0.000 2.176 31 G HA2 0.086 4.046 3.960 0.000 0.000 0.252 31 G HA3 0.086 4.046 3.960 0.000 0.000 0.252 31 G C 0.777 175.745 174.900 0.112 0.000 1.024 31 G CA 1.428 46.604 45.100 0.126 0.000 0.755 31 G HN 2.392 nan 8.290 nan 0.000 0.507 32 T N -2.067 112.466 114.554 -0.035 0.000 2.816 32 T HA 0.575 4.925 4.350 0.000 0.000 0.282 32 T C 0.653 175.339 174.700 -0.023 0.000 0.993 32 T CA 0.249 62.206 62.100 -0.239 0.000 0.994 32 T CB 1.298 69.978 68.868 -0.313 0.000 1.025 32 T HN 0.315 nan 8.240 nan 0.000 0.529 33 T N 1.771 116.347 114.554 0.036 0.000 2.853 33 T HA 0.137 4.487 4.350 0.000 0.000 0.298 33 T C 1.232 175.909 174.700 -0.039 0.000 0.978 33 T CA -0.355 61.802 62.100 0.095 0.000 1.152 33 T CB 0.943 69.889 68.868 0.130 0.000 0.914 33 T HN 0.761 nan 8.240 nan 0.000 0.539 34 K N 2.996 123.378 120.400 -0.030 0.000 2.057 34 K HA 0.019 4.339 4.320 0.000 0.000 0.206 34 K C -0.122 176.510 176.600 0.053 0.000 1.050 34 K CA 1.336 57.632 56.287 0.014 0.000 0.935 34 K CB 0.036 32.557 32.500 0.035 0.000 0.715 34 K HN 0.681 nan 8.250 nan 0.000 0.439 35 Y N -1.668 118.448 120.300 -0.307 0.000 2.552 35 Y HA 0.370 4.920 4.550 0.000 0.000 0.337 35 Y C -1.562 174.025 175.900 -0.522 0.000 1.094 35 Y CA -1.292 56.654 58.100 -0.256 0.000 1.028 35 Y CB 1.228 39.593 38.460 -0.159 0.000 1.321 35 Y HN -0.168 nan 8.280 nan 0.000 0.456 36 F N 4.563 124.434 119.950 -0.132 0.000 2.508 36 F HA 0.760 5.287 4.527 0.000 0.000 0.325 36 F C -0.077 175.669 175.800 -0.090 0.000 1.090 36 F CA -0.714 57.197 58.000 -0.149 0.000 0.945 36 F CB 1.663 40.550 39.000 -0.190 0.000 1.156 36 F HN 0.234 nan 8.300 nan 0.000 0.463 37 R N 2.136 122.683 120.500 0.078 0.000 2.781 37 R HA 0.511 4.851 4.340 0.000 0.000 0.269 37 R C -1.048 175.249 176.300 -0.004 0.000 1.025 37 R CA -0.925 55.189 56.100 0.024 0.000 0.914 37 R CB 2.069 32.353 30.300 -0.026 0.000 1.236 37 R HN 0.650 nan 8.270 nan 0.000 0.465 38 I N -0.042 120.515 120.570 -0.022 0.000 7.316 38 I HA -0.162 4.008 4.170 0.000 0.000 0.126 38 I C -2.274 173.932 176.117 0.148 0.000 1.806 38 I CA -0.127 61.228 61.300 0.091 0.000 2.125 38 I CB -2.201 35.819 38.000 0.032 0.000 3.572 38 I HN 0.386 nan 8.210 nan 0.000 0.196 39 P HA 0.495 nan 4.420 nan 0.000 0.279 39 P C -0.328 177.094 177.300 0.204 0.000 1.239 39 P CA -0.071 63.131 63.100 0.170 0.000 0.789 39 P CB 2.131 33.907 31.700 0.126 0.000 0.933 40 A N 4.007 126.968 122.820 0.235 0.000 2.393 40 A HA 0.754 5.074 4.320 0.000 0.000 0.306 40 A C -0.802 176.971 177.584 0.314 0.000 1.050 40 A CA -0.815 51.387 52.037 0.275 0.000 0.724 40 A CB 1.533 20.704 19.000 0.285 0.000 1.248 40 A HN 0.644 nan 8.150 nan 0.000 0.424 41 M N 1.951 121.720 119.600 0.280 0.000 2.457 41 M HA 0.659 5.139 4.480 0.000 0.000 0.300 41 M C -2.052 174.417 176.300 0.282 0.000 1.141 41 M CA -0.249 55.207 55.300 0.260 0.000 0.901 41 M CB 1.892 34.632 32.600 0.234 0.000 1.687 41 M HN 0.682 nan 8.290 nan 0.000 0.449 42 c N 2.072 120.839 118.600 0.279 0.000 2.551 42 c HA 0.687 5.257 4.570 0.000 0.000 0.332 42 c C -0.459 173.767 174.090 0.227 0.000 1.139 42 c CA -0.429 56.058 56.329 0.265 0.000 1.328 42 c CB 2.209 44.916 42.510 0.328 0.000 1.903 42 c HN 0.888 nan 8.230 nan 0.000 0.459 43 T N 2.733 117.407 114.554 0.200 0.000 2.794 43 T HA 0.590 4.940 4.350 0.000 0.000 0.280 43 T C 0.371 175.141 174.700 0.116 0.000 0.987 43 T CA -0.197 62.009 62.100 0.176 0.000 0.993 43 T CB 1.397 70.384 68.868 0.197 0.000 0.939 43 T HN 0.843 nan 8.240 nan 0.000 0.449 44 T N -0.825 113.787 114.554 0.096 0.000 2.862 44 T HA 0.305 4.655 4.350 0.000 0.000 0.276 44 T C 1.739 176.461 174.700 0.037 0.000 0.974 44 T CA -0.248 61.892 62.100 0.068 0.000 0.966 44 T CB 0.861 69.766 68.868 0.061 0.000 1.072 44 T HN 0.470 nan 8.240 nan 0.000 0.538 45 S N -0.333 115.382 115.700 0.026 0.000 2.507 45 S HA -0.038 4.432 4.470 0.000 0.000 0.235 45 S C 1.396 175.999 174.600 0.004 0.000 0.988 45 S CA 0.342 58.548 58.200 0.009 0.000 0.944 45 S CB -0.581 62.625 63.200 0.010 0.000 0.762 45 S HN 0.768 nan 8.310 nan 0.000 0.526 46 K N 0.551 120.956 120.400 0.009 0.000 2.444 46 K HA 0.284 4.604 4.320 0.000 0.000 0.193 46 K C 1.301 177.901 176.600 0.001 0.000 1.024 46 K CA 0.372 56.659 56.287 0.001 0.000 1.077 46 K CB -0.064 32.435 32.500 -0.002 0.000 0.833 46 K HN 0.522 nan 8.250 nan 0.000 0.517 47 G N 1.421 110.230 108.800 0.015 0.000 2.176 47 G HA2 -0.241 3.720 3.960 0.000 0.000 0.253 47 G HA3 -0.241 3.720 3.960 0.000 0.000 0.253 47 G C 0.187 175.110 174.900 0.039 0.000 0.979 47 G CA 0.194 45.314 45.100 0.034 0.000 0.641 47 G HN 0.277 nan 8.290 nan 0.000 0.530 48 T N 1.289 115.856 114.554 0.021 0.000 2.870 48 T HA 0.518 4.868 4.350 0.000 0.000 0.300 48 T C 0.715 175.441 174.700 0.042 0.000 0.989 48 T CA 0.320 62.419 62.100 -0.003 0.000 1.139 48 T CB 1.225 70.093 68.868 -0.001 0.000 0.920 48 T HN 0.331 nan 8.240 nan 0.000 0.537 49 I N 3.295 123.860 120.570 -0.008 0.000 2.339 49 I HA 0.387 4.557 4.170 0.000 0.000 0.290 49 I C -0.426 175.748 176.117 0.095 0.000 0.994 49 I CA -0.862 60.480 61.300 0.071 0.000 1.191 49 I CB 1.422 39.405 38.000 -0.028 0.000 1.343 49 I HN 0.250 nan 8.210 nan 0.000 0.458 50 V N 7.342 127.317 119.914 0.101 0.000 2.409 50 V HA 0.427 4.547 4.120 0.000 0.000 0.291 50 V C -0.120 175.887 176.094 -0.145 0.000 1.020 50 V CA -0.659 61.624 62.300 -0.029 0.000 0.848 50 V CB 2.065 33.876 31.823 -0.021 0.000 0.990 50 V HN 0.402 nan 8.190 nan 0.000 0.430 51 V N 5.488 125.245 119.914 -0.262 0.000 2.495 51 V HA 0.598 4.718 4.120 0.000 0.000 0.298 51 V C -0.710 175.189 176.094 -0.326 0.000 1.031 51 V CA -0.518 61.644 62.300 -0.230 0.000 0.871 51 V CB 1.647 33.297 31.823 -0.289 0.000 0.988 51 V HN 0.666 nan 8.190 nan 0.000 0.432 52 F N 2.306 122.309 119.950 0.088 0.000 2.538 52 F HA 0.923 5.450 4.527 0.000 0.000 0.325 52 F C 0.389 176.214 175.800 0.041 0.000 1.066 52 F CA -0.522 57.495 58.000 0.028 0.000 0.946 52 F CB 2.158 41.119 39.000 -0.064 0.000 1.199 52 F HN 0.651 nan 8.300 nan 0.000 0.473 53 A N 0.933 123.826 122.820 0.122 0.000 2.605 53 A HA 0.524 4.844 4.320 0.000 0.000 0.294 53 A C -1.927 175.575 177.584 -0.137 0.000 1.062 53 A CA -0.971 51.073 52.037 0.012 0.000 0.682 53 A CB 0.975 19.997 19.000 0.036 0.000 1.278 53 A HN 0.565 nan 8.150 nan 0.000 0.410 54 D N 1.548 121.873 120.400 -0.126 0.000 2.417 54 D HA 0.442 5.083 4.640 0.000 0.000 0.250 54 D C 0.380 176.481 176.300 -0.332 0.000 1.166 54 D CA 1.123 54.985 54.000 -0.230 0.000 0.881 54 D CB 1.230 41.915 40.800 -0.192 0.000 1.164 54 D HN 0.787 nan 8.370 nan 0.000 0.467 55 A N 4.354 126.852 122.820 -0.537 0.000 2.582 55 A HA 0.252 4.572 4.320 0.000 0.000 0.336 55 A C 0.232 177.260 177.584 -0.927 0.000 1.445 55 A CA -0.686 50.839 52.037 -0.853 0.000 0.997 55 A CB 0.080 18.553 19.000 -0.879 0.000 1.148 55 A HN 0.399 nan 8.150 nan 0.000 0.514 56 R N 2.213 122.308 120.500 -0.676 0.000 2.608 56 R HA 0.179 4.519 4.340 0.000 0.000 0.277 56 R C -0.015 176.090 176.300 -0.325 0.000 1.341 56 R CA -0.137 55.714 56.100 -0.415 0.000 1.199 56 R CB -0.105 30.051 30.300 -0.240 0.000 1.156 56 R HN 0.859 nan 8.270 nan 0.000 0.558 57 H N 0.650 119.660 119.070 -0.100 0.000 2.390 57 H HA -0.130 4.426 4.556 0.000 0.000 0.298 57 H C 1.240 176.572 175.328 0.008 0.000 1.106 57 H CA 1.439 57.482 56.048 -0.009 0.000 1.297 57 H CB 0.331 30.188 29.762 0.159 0.000 1.375 57 H HN 0.444 nan 8.280 nan 0.000 0.509 58 N N -0.487 118.291 118.700 0.131 0.000 2.463 58 N HA 0.035 4.775 4.740 0.000 0.000 0.183 58 N C 0.198 175.707 175.510 -0.002 0.000 1.064 58 N CA 1.181 54.268 53.050 0.063 0.000 0.879 58 N CB 1.113 39.638 38.487 0.064 0.000 1.148 58 N HN 0.353 nan 8.380 nan 0.000 0.451 59 T N -3.748 110.779 114.554 -0.045 0.000 2.802 59 T HA 0.586 4.936 4.350 0.000 0.000 0.311 59 T C 0.272 174.845 174.700 -0.211 0.000 1.405 59 T CA -0.483 61.546 62.100 -0.118 0.000 1.016 59 T CB 1.639 70.439 68.868 -0.112 0.000 1.352 59 T HN -0.053 nan 8.240 nan 0.000 0.498 60 A N 0.736 123.319 122.820 -0.394 0.000 2.206 60 A HA 0.410 4.730 4.320 0.000 0.000 0.211 60 A C 1.222 178.592 177.584 -0.357 0.000 1.158 60 A CA 0.038 51.724 52.037 -0.585 0.000 0.761 60 A CB -0.720 17.560 19.000 -1.200 0.000 0.801 60 A HN 0.796 nan 8.150 nan 0.000 0.473 61 S N 1.293 116.838 115.700 -0.259 0.000 2.558 61 S HA 0.044 4.514 4.470 0.000 0.000 0.288 61 S C 0.526 175.020 174.600 -0.176 0.000 1.318 61 S CA -0.111 57.970 58.200 -0.199 0.000 1.056 61 S CB 0.522 63.635 63.200 -0.145 0.000 0.853 61 S HN 0.469 nan 8.310 nan 0.000 0.505 62 D N 1.637 121.935 120.400 -0.169 0.000 2.117 62 D HA -0.068 4.572 4.640 0.000 0.000 0.197 62 D C 0.444 176.652 176.300 -0.155 0.000 0.987 62 D CA 1.255 55.156 54.000 -0.166 0.000 0.829 62 D CB -0.084 40.621 40.800 -0.158 0.000 0.961 62 D HN 0.471 nan 8.370 nan 0.000 0.460 63 Q N 0.493 120.216 119.800 -0.128 0.000 2.681 63 Q HA 0.333 4.673 4.340 0.000 0.000 0.222 63 Q C -0.361 175.606 176.000 -0.055 0.000 1.258 63 Q CA -0.323 55.420 55.803 -0.100 0.000 1.014 63 Q CB 0.631 29.322 28.738 -0.079 0.000 1.384 63 Q HN 0.127 nan 8.270 nan 0.000 0.570 64 S N -0.572 115.104 115.700 -0.041 0.000 2.752 64 S HA 0.565 5.035 4.470 0.000 0.000 0.284 64 S C -1.082 173.563 174.600 0.075 0.000 1.189 64 S CA -0.998 57.213 58.200 0.018 0.000 0.835 64 S CB 0.465 63.655 63.200 -0.017 0.000 1.192 64 S HN 0.293 nan 8.310 nan 0.000 0.506 65 F N 1.541 121.475 119.950 -0.027 0.000 2.438 65 F HA 0.665 5.192 4.527 0.000 0.000 0.360 65 F C -0.572 175.224 175.800 -0.006 0.000 1.118 65 F CA -0.617 57.392 58.000 0.015 0.000 1.164 65 F CB -0.305 38.726 39.000 0.052 0.000 1.131 65 F HN 0.419 nan 8.300 nan 0.000 0.527 66 I N 5.352 125.677 120.570 -0.408 0.000 2.686 66 I HA 0.342 4.512 4.170 0.000 0.000 0.295 66 I C -1.104 174.739 176.117 -0.457 0.000 1.114 66 I CA -0.863 60.189 61.300 -0.413 0.000 1.038 66 I CB 2.194 40.020 38.000 -0.290 0.000 1.238 66 I HN 0.346 nan 8.210 nan 0.000 0.420 67 D N 2.607 122.726 120.400 -0.468 0.000 2.490 67 D HA 0.389 5.030 4.640 0.000 0.000 0.232 67 D C -0.842 175.182 176.300 -0.460 0.000 1.053 67 D CA -0.343 53.413 54.000 -0.406 0.000 0.914 67 D CB 2.586 43.209 40.800 -0.294 0.000 1.431 67 D HN 0.343 nan 8.370 nan 0.000 0.483 68 T N 0.797 115.079 114.554 -0.452 0.000 2.728 68 T HA 0.571 4.921 4.350 0.000 0.000 0.296 68 T C 0.147 174.582 174.700 -0.441 0.000 0.940 68 T CA -0.520 61.338 62.100 -0.403 0.000 1.013 68 T CB 0.904 69.547 68.868 -0.375 0.000 0.912 68 T HN 0.380 nan 8.240 nan 0.000 0.484 69 A N 2.944 125.492 122.820 -0.453 0.000 2.302 69 A HA 0.859 5.179 4.320 0.000 0.000 0.285 69 A C 0.130 177.635 177.584 -0.131 0.000 1.105 69 A CA -0.763 50.983 52.037 -0.485 0.000 0.816 69 A CB 0.519 19.016 19.000 -0.839 0.000 1.067 69 A HN 1.012 nan 8.150 nan 0.000 0.489 70 A N 0.172 123.005 122.820 0.021 0.000 2.393 70 A HA 0.802 5.122 4.320 0.000 0.000 0.306 70 A C -0.313 177.375 177.584 0.174 0.000 1.050 70 A CA 0.084 52.121 52.037 0.000 0.000 0.724 70 A CB 1.357 20.263 19.000 -0.156 0.000 1.248 70 A HN 2.292 nan 8.150 nan 0.000 0.424 71 A N 1.819 124.648 122.820 0.016 0.000 2.371 71 A HA 0.842 5.162 4.320 0.000 0.000 0.311 71 A C -0.311 177.320 177.584 0.078 0.000 1.068 71 A CA -0.606 51.404 52.037 -0.045 0.000 0.744 71 A CB 1.155 19.778 19.000 -0.628 0.000 1.239 71 A HN 0.910 nan 8.150 nan 0.000 0.435 72 R N 1.156 121.755 120.500 0.165 0.000 2.561 72 R HA 0.640 4.980 4.340 0.000 0.000 0.297 72 R C -1.075 175.195 176.300 -0.050 0.000 0.969 72 R CA -0.094 56.062 56.100 0.093 0.000 0.879 72 R CB 1.754 32.084 30.300 0.050 0.000 1.178 72 R HN 0.739 nan 8.270 nan 0.000 0.445 73 S N 1.259 116.786 115.700 -0.289 0.000 2.532 73 S HA 0.280 4.750 4.470 0.000 0.000 0.299 73 S C 0.193 174.542 174.600 -0.419 0.000 1.105 73 S CA -0.541 57.260 58.200 -0.665 0.000 1.018 73 S CB 1.522 63.761 63.200 -1.602 0.000 1.021 73 S HN 0.712 nan 8.310 nan 0.000 0.483 74 T N 0.041 114.393 114.554 -0.336 0.000 3.085 74 T HA 0.233 4.583 4.350 0.000 0.000 0.264 74 T C -0.021 174.547 174.700 -0.220 0.000 1.019 74 T CA -0.103 61.867 62.100 -0.217 0.000 0.910 74 T CB -0.243 68.540 68.868 -0.142 0.000 1.059 74 T HN 0.613 nan 8.240 nan 0.000 0.542 75 D N 0.518 120.730 120.400 -0.314 0.000 2.696 75 D HA 0.349 4.989 4.640 0.000 0.000 0.269 75 D C 1.266 177.390 176.300 -0.294 0.000 1.319 75 D CA -0.460 53.383 54.000 -0.260 0.000 0.826 75 D CB -0.316 40.339 40.800 -0.243 0.000 1.086 75 D HN 0.340 nan 8.370 nan 0.000 0.481 76 G N -0.152 108.457 108.800 -0.318 0.000 2.176 76 G HA2 0.009 3.969 3.960 0.000 0.000 0.252 76 G HA3 0.009 3.969 3.960 0.000 0.000 0.252 76 G C 1.122 175.690 174.900 -0.552 0.000 1.024 76 G CA 0.269 45.192 45.100 -0.296 0.000 0.755 76 G HN 1.443 nan 8.290 nan 0.000 0.507 77 G N -1.268 106.952 108.800 -0.967 0.000 2.136 77 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 77 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 77 G C 1.053 175.404 174.900 -0.915 0.000 0.989 77 G CA 1.349 45.576 45.100 -1.454 0.000 0.682 77 G HN 0.941 nan 8.290 nan 0.000 0.522 78 K N -0.231 119.772 120.400 -0.662 0.000 2.067 78 K HA 0.172 4.492 4.320 0.000 0.000 0.203 78 K C 1.494 177.836 176.600 -0.430 0.000 1.048 78 K CA 1.501 57.559 56.287 -0.382 0.000 0.954 78 K CB 0.034 32.384 32.500 -0.250 0.000 0.737 78 K HN 0.635 nan 8.250 nan 0.000 0.444 79 T N -2.072 112.115 114.554 -0.611 0.000 2.907 79 T HA 0.527 4.877 4.350 0.000 0.000 0.292 79 T C -1.428 172.811 174.700 -0.768 0.000 1.043 79 T CA -0.944 60.872 62.100 -0.473 0.000 1.003 79 T CB 1.225 69.942 68.868 -0.253 0.000 1.084 79 T HN 0.142 nan 8.240 nan 0.000 0.483 80 W N 0.997 122.165 121.300 -0.220 0.000 2.883 80 W HA 0.547 5.207 4.660 0.000 0.000 0.335 80 W C -0.510 175.911 176.519 -0.163 0.000 1.083 80 W CA -0.769 56.430 57.345 -0.244 0.000 1.233 80 W CB 1.781 31.031 29.460 -0.350 0.000 1.412 80 W HN 0.553 nan 8.180 nan 0.000 0.490 81 N N 3.498 122.252 118.700 0.090 0.000 2.424 81 N HA 0.394 5.134 4.740 0.000 0.000 0.271 81 N C -0.765 174.823 175.510 0.130 0.000 0.985 81 N CA -0.753 52.343 53.050 0.077 0.000 0.921 81 N CB 1.831 40.341 38.487 0.038 0.000 1.149 81 N HN 0.372 nan 8.380 nan 0.000 0.492 82 K N 1.416 121.915 120.400 0.165 0.000 2.267 82 K HA 0.593 4.913 4.320 0.000 0.000 0.246 82 K C -0.129 176.677 176.600 0.344 0.000 0.954 82 K CA -0.817 55.640 56.287 0.283 0.000 0.824 82 K CB 2.297 35.024 32.500 0.378 0.000 1.167 82 K HN 0.587 nan 8.250 nan 0.000 0.431 83 K N -0.068 120.566 120.400 0.390 0.000 2.735 83 K HA 0.338 4.658 4.320 0.000 0.000 0.295 83 K C -1.341 175.297 176.600 0.064 0.000 1.052 83 K CA -0.927 55.553 56.287 0.322 0.000 0.853 83 K CB 0.586 33.222 32.500 0.227 0.000 1.535 83 K HN 0.229 nan 8.250 nan 0.000 0.383 84 I N 1.855 122.364 120.570 -0.102 0.000 2.352 84 I HA 0.183 4.353 4.170 0.000 0.000 0.290 84 I C 1.114 176.988 176.117 -0.406 0.000 1.036 84 I CA -0.153 60.860 61.300 -0.480 0.000 1.336 84 I CB 0.678 38.169 38.000 -0.849 0.000 1.407 84 I HN 0.968 nan 8.210 nan 0.000 0.497 85 A N 7.634 130.219 122.820 -0.391 0.000 1.943 85 A HA 0.280 4.600 4.320 0.000 0.000 0.213 85 A C 0.877 178.171 177.584 -0.484 0.000 1.181 85 A CA 0.873 52.711 52.037 -0.332 0.000 0.653 85 A CB 0.188 18.916 19.000 -0.453 0.000 0.833 85 A HN 0.619 nan 8.150 nan 0.000 0.451 86 I N -0.767 119.415 120.570 -0.648 0.000 2.534 86 I HA 0.351 4.521 4.170 0.000 0.000 0.288 86 I C -1.592 174.195 176.117 -0.550 0.000 1.077 86 I CA -0.709 60.164 61.300 -0.711 0.000 1.051 86 I CB 1.873 39.345 38.000 -0.880 0.000 1.234 86 I HN 0.127 nan 8.210 nan 0.000 0.425 87 Y N 3.907 124.070 120.300 -0.228 0.000 2.334 87 Y HA 0.281 4.831 4.550 0.000 0.000 0.328 87 Y C 0.648 176.447 175.900 -0.168 0.000 1.130 87 Y CA -0.589 57.413 58.100 -0.164 0.000 1.163 87 Y CB 1.015 39.431 38.460 -0.073 0.000 1.207 87 Y HN 0.629 nan 8.280 nan 0.000 0.471 88 N N 0.231 118.902 118.700 -0.047 0.000 2.354 88 N HA -0.009 4.731 4.740 0.000 0.000 0.246 88 N C 0.050 175.552 175.510 -0.013 0.000 1.285 88 N CA -0.202 52.787 53.050 -0.102 0.000 0.925 88 N CB 0.567 38.914 38.487 -0.234 0.000 1.174 88 N HN 0.495 nan 8.380 nan 0.000 0.478 89 D N -0.474 119.918 120.400 -0.014 0.000 2.309 89 D HA -0.116 4.524 4.640 0.000 0.000 0.212 89 D C 0.146 176.476 176.300 0.050 0.000 0.968 89 D CA 0.614 54.622 54.000 0.014 0.000 0.882 89 D CB -0.323 40.476 40.800 -0.003 0.000 0.918 89 D HN 0.619 nan 8.370 nan 0.000 0.503 90 R N -0.928 119.632 120.500 0.099 0.000 3.422 90 R HA -0.168 4.172 4.340 0.000 0.000 0.267 90 R C 0.839 177.215 176.300 0.127 0.000 1.074 90 R CA -0.154 56.062 56.100 0.192 0.000 0.718 90 R CB -1.656 28.748 30.300 0.173 0.000 1.157 90 R HN 0.085 nan 8.270 nan 0.000 0.440 91 V N -0.427 119.550 119.914 0.105 0.000 2.446 91 V HA -0.024 4.097 4.120 0.000 0.000 0.244 91 V C 1.015 177.155 176.094 0.077 0.000 1.039 91 V CA 1.485 63.827 62.300 0.070 0.000 1.045 91 V CB -0.090 31.765 31.823 0.052 0.000 0.681 91 V HN 0.425 nan 8.190 nan 0.000 0.459 92 N N -0.174 118.594 118.700 0.113 0.000 2.442 92 N HA 0.099 4.839 4.740 0.000 0.000 0.274 92 N C 0.910 176.508 175.510 0.146 0.000 1.002 92 N CA 0.565 53.675 53.050 0.100 0.000 0.910 92 N CB 2.095 40.639 38.487 0.096 0.000 1.244 92 N HN 0.195 nan 8.380 nan 0.000 0.492 93 S N 2.765 118.480 115.700 0.026 0.000 2.515 93 S HA -0.036 4.434 4.470 0.000 0.000 0.231 93 S C 1.341 175.848 174.600 -0.154 0.000 0.987 93 S CA 0.741 58.842 58.200 -0.166 0.000 0.936 93 S CB 0.171 63.219 63.200 -0.253 0.000 0.766 93 S HN 0.646 nan 8.310 nan 0.000 0.528 94 K N 0.415 120.829 120.400 0.023 0.000 2.313 94 K HA 0.335 4.655 4.320 0.000 0.000 0.197 94 K C 1.382 178.067 176.600 0.143 0.000 1.061 94 K CA 0.378 56.696 56.287 0.052 0.000 0.980 94 K CB 0.115 32.626 32.500 0.017 0.000 0.888 94 K HN 0.411 nan 8.250 nan 0.000 0.502 95 L N 0.267 121.587 121.223 0.162 0.000 2.749 95 L HA 0.228 4.568 4.340 0.000 0.000 0.242 95 L C 0.349 177.303 176.870 0.140 0.000 1.103 95 L CA -0.241 54.677 54.840 0.129 0.000 0.906 95 L CB 1.024 43.131 42.059 0.079 0.000 1.228 95 L HN -0.125 nan 8.230 nan 0.000 0.517 96 S N 2.194 118.016 115.700 0.203 0.000 2.546 96 S HA 0.272 4.743 4.470 0.000 0.000 0.290 96 S C 0.025 174.597 174.600 -0.048 0.000 1.290 96 S CA 0.049 58.313 58.200 0.105 0.000 1.069 96 S CB 0.137 63.422 63.200 0.142 0.000 0.846 96 S HN 0.361 nan 8.310 nan 0.000 0.495 97 R N -0.126 120.350 120.500 -0.040 0.000 2.664 97 R HA 0.634 4.974 4.340 0.000 0.000 0.266 97 R C -1.888 174.375 176.300 -0.062 0.000 1.046 97 R CA -1.073 54.965 56.100 -0.104 0.000 0.885 97 R CB 0.760 31.032 30.300 -0.047 0.000 1.254 97 R HN 0.371 nan 8.270 nan 0.000 0.465 98 V N -0.196 119.632 119.914 -0.143 0.000 2.531 98 V HA 0.800 4.921 4.120 0.000 0.000 0.301 98 V C -0.073 175.933 176.094 -0.147 0.000 1.034 98 V CA -0.836 61.370 62.300 -0.157 0.000 0.865 98 V CB 1.320 32.999 31.823 -0.241 0.000 0.995 98 V HN 0.968 nan 8.190 nan 0.000 0.424 99 M N 1.271 120.821 119.600 -0.083 0.000 2.721 99 M HA 0.772 5.252 4.480 0.000 0.000 0.271 99 M C -1.359 174.892 176.300 -0.081 0.000 1.259 99 M CA -0.430 54.817 55.300 -0.087 0.000 0.835 99 M CB 2.305 34.870 32.600 -0.058 0.000 1.689 99 M HN 0.557 nan 8.290 nan 0.000 0.470 100 D N 0.824 121.176 120.400 -0.080 0.000 2.990 100 D HA -0.070 4.570 4.640 0.000 0.000 0.245 100 D C -2.538 173.729 176.300 -0.055 0.000 1.120 100 D CA 0.789 54.766 54.000 -0.039 0.000 0.838 100 D CB -1.046 39.731 40.800 -0.038 0.000 1.000 100 D HN 0.556 nan 8.370 nan 0.000 0.420 101 P HA 0.207 nan 4.420 nan 0.000 0.275 101 P C -0.396 176.894 177.300 -0.016 0.000 1.228 101 P CA -0.023 63.017 63.100 -0.101 0.000 0.786 101 P CB 1.126 32.751 31.700 -0.125 0.000 0.927 102 T N 1.948 116.475 114.554 -0.044 0.000 2.928 102 T HA 0.439 4.789 4.350 0.000 0.000 0.296 102 T C -0.077 174.745 174.700 0.203 0.000 1.000 102 T CA -0.366 61.804 62.100 0.117 0.000 0.989 102 T CB 0.438 69.399 68.868 0.155 0.000 1.005 102 T HN 0.648 nan 8.240 nan 0.000 0.442 103 c N 2.571 121.324 118.600 0.256 0.000 2.595 103 c HA 0.950 5.520 4.570 0.000 0.000 0.338 103 c C -0.726 173.518 174.090 0.258 0.000 1.219 103 c CA -1.012 55.475 56.329 0.264 0.000 1.811 103 c CB -0.025 42.645 42.510 0.268 0.000 2.313 103 c HN 0.918 nan 8.230 nan 0.000 0.499 104 I N 1.360 122.050 120.570 0.200 0.000 2.656 104 I HA 0.517 4.687 4.170 0.000 0.000 0.292 104 I C -0.876 175.330 176.117 0.149 0.000 1.144 104 I CA -0.600 60.745 61.300 0.075 0.000 1.038 104 I CB 2.057 39.959 38.000 -0.164 0.000 1.244 104 I HN 0.696 nan 8.210 nan 0.000 0.420 105 V N 6.024 126.019 119.914 0.136 0.000 2.384 105 V HA 0.932 5.052 4.120 0.000 0.000 0.287 105 V C -0.389 175.762 176.094 0.093 0.000 1.020 105 V CA 0.112 62.496 62.300 0.141 0.000 0.850 105 V CB 1.213 33.126 31.823 0.149 0.000 0.987 105 V HN 0.887 nan 8.190 nan 0.000 0.436 106 A N 4.881 127.753 122.820 0.086 0.000 2.593 106 A HA 0.732 5.052 4.320 0.000 0.000 0.290 106 A C -0.959 176.656 177.584 0.053 0.000 1.126 106 A CA -0.951 51.122 52.037 0.060 0.000 0.695 106 A CB 1.548 20.578 19.000 0.049 0.000 1.290 106 A HN 0.826 nan 8.150 nan 0.000 0.414 107 N N 0.400 119.123 118.700 0.038 0.000 2.558 107 N HA 0.502 5.242 4.740 0.000 0.000 0.242 107 N C -1.264 174.259 175.510 0.022 0.000 0.979 107 N CA -0.088 52.979 53.050 0.029 0.000 0.931 107 N CB 1.086 39.586 38.487 0.023 0.000 1.122 107 N HN 0.514 nan 8.380 nan 0.000 0.508 108 I N 2.218 122.802 120.570 0.024 0.000 2.291 108 I HA 0.111 4.281 4.170 0.000 0.000 0.290 108 I C 0.639 176.761 176.117 0.008 0.000 1.050 108 I CA -0.241 61.067 61.300 0.014 0.000 1.245 108 I CB 0.898 38.911 38.000 0.021 0.000 1.405 108 I HN 0.644 nan 8.210 nan 0.000 0.478 109 Q N 5.125 124.925 119.800 0.001 0.000 2.453 109 Q HA -0.261 4.079 4.340 0.000 0.000 0.294 109 Q C 0.941 176.943 176.000 0.003 0.000 1.295 109 Q CA 0.730 56.533 55.803 -0.001 0.000 0.853 109 Q CB -0.933 27.803 28.738 -0.003 0.000 1.193 109 Q HN 1.213 nan 8.270 nan 0.000 0.461 110 G N -0.464 108.340 108.800 0.006 0.000 2.225 110 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 110 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 110 G C -0.169 174.738 174.900 0.010 0.000 0.988 110 G CA 0.241 45.345 45.100 0.007 0.000 0.625 110 G HN 0.286 nan 8.290 nan 0.000 0.527 111 R N 1.292 121.800 120.500 0.013 0.000 2.229 111 R HA 0.410 4.750 4.340 0.000 0.000 0.332 111 R C 0.135 176.450 176.300 0.025 0.000 0.989 111 R CA -0.688 55.422 56.100 0.017 0.000 0.842 111 R CB 1.148 31.458 30.300 0.017 0.000 1.119 111 R HN 0.624 nan 8.270 nan 0.000 0.456 112 E N 1.978 122.193 120.200 0.025 0.000 2.366 112 E HA 0.067 4.417 4.350 0.000 0.000 0.266 112 E C -0.815 175.812 176.600 0.045 0.000 1.015 112 E CA 0.413 56.835 56.400 0.036 0.000 0.906 112 E CB 0.620 30.340 29.700 0.032 0.000 0.979 112 E HN 0.343 nan 8.360 nan 0.000 0.443 113 T N 4.930 119.523 114.554 0.067 0.000 2.900 113 T HA 0.456 4.806 4.350 0.000 0.000 0.295 113 T C -0.328 174.455 174.700 0.137 0.000 1.044 113 T CA -0.614 61.538 62.100 0.088 0.000 0.995 113 T CB 0.834 69.759 68.868 0.094 0.000 1.072 113 T HN 0.376 nan 8.240 nan 0.000 0.473 114 I N 2.932 123.610 120.570 0.181 0.000 2.362 114 I HA 0.434 4.604 4.170 0.000 0.000 0.289 114 I C -0.703 175.634 176.117 0.367 0.000 0.994 114 I CA -0.749 60.730 61.300 0.298 0.000 1.158 114 I CB 1.203 39.450 38.000 0.411 0.000 1.315 114 I HN 0.301 nan 8.210 nan 0.000 0.451 115 L N 6.992 128.418 121.223 0.338 0.000 2.334 115 L HA 0.698 5.038 4.340 0.000 0.000 0.276 115 L C -0.794 176.246 176.870 0.283 0.000 1.014 115 L CA -0.990 54.067 54.840 0.361 0.000 0.815 115 L CB 2.037 44.351 42.059 0.425 0.000 1.268 115 L HN 0.269 nan 8.230 nan 0.000 0.428 116 V N 2.565 122.551 119.914 0.119 0.000 2.577 116 V HA 0.514 4.634 4.120 0.000 0.000 0.303 116 V C -0.429 175.548 176.094 -0.195 0.000 1.042 116 V CA -0.509 61.643 62.300 -0.247 0.000 0.872 116 V CB 1.910 33.249 31.823 -0.807 0.000 0.998 116 V HN 0.799 nan 8.190 nan 0.000 0.423 117 M N 5.831 125.244 119.600 -0.310 0.000 2.253 117 M HA 0.826 5.306 4.480 0.000 0.000 0.314 117 M C -1.262 174.816 176.300 -0.370 0.000 1.019 117 M CA -0.619 54.419 55.300 -0.437 0.000 0.932 117 M CB 1.839 33.901 32.600 -0.897 0.000 1.606 117 M HN 0.752 nan 8.290 nan 0.000 0.430 118 V N 1.797 121.515 119.914 -0.327 0.000 3.007 118 V HA 0.990 5.110 4.120 0.000 0.000 0.311 118 V C -0.111 175.797 176.094 -0.310 0.000 1.120 118 V CA -0.685 61.444 62.300 -0.284 0.000 0.980 118 V CB 1.378 33.033 31.823 -0.280 0.000 1.033 118 V HN 0.895 nan 8.190 nan 0.000 0.429 119 G N 1.152 109.790 108.800 -0.269 0.000 2.476 119 G HA2 0.574 4.534 3.960 0.000 0.000 0.269 119 G HA3 0.574 4.534 3.960 0.000 0.000 0.269 119 G C -0.801 173.805 174.900 -0.490 0.000 1.195 119 G CA -0.607 44.215 45.100 -0.463 0.000 0.843 119 G HN 1.030 nan 8.290 nan 0.000 0.545 120 K N 0.623 120.515 120.400 -0.847 0.000 2.443 120 K HA 0.460 4.780 4.320 0.000 0.000 0.252 120 K C -1.352 174.880 176.600 -0.614 0.000 0.933 120 K CA -0.886 55.094 56.287 -0.510 0.000 0.792 120 K CB 1.669 33.916 32.500 -0.422 0.000 1.185 120 K HN 0.577 nan 8.250 nan 0.000 0.425 121 W N 2.344 123.577 121.300 -0.112 0.000 3.029 121 W HA 0.335 4.995 4.660 0.000 0.000 0.339 121 W C 0.164 176.646 176.519 -0.062 0.000 1.198 121 W CA -0.693 56.612 57.345 -0.067 0.000 1.148 121 W CB 1.939 31.370 29.460 -0.048 0.000 1.451 121 W HN 0.662 nan 8.180 nan 0.000 0.564 122 N N -0.205 118.614 118.700 0.199 0.000 2.631 122 N HA -0.025 4.715 4.740 0.000 0.000 0.255 122 N C 0.633 176.206 175.510 0.105 0.000 1.037 122 N CA 0.355 53.474 53.050 0.115 0.000 0.919 122 N CB 0.266 38.792 38.487 0.065 0.000 1.708 122 N HN 0.359 nan 8.380 nan 0.000 0.530 123 N N 0.909 119.666 118.700 0.094 0.000 2.197 123 N HA 0.129 4.869 4.740 0.000 0.000 0.201 123 N C -0.407 175.139 175.510 0.059 0.000 1.148 123 N CA -0.034 53.059 53.050 0.072 0.000 0.883 123 N CB 0.657 39.182 38.487 0.064 0.000 1.012 123 N HN 0.233 nan 8.380 nan 0.000 0.507 124 N N 2.286 121.002 118.700 0.027 0.000 2.468 124 N HA -0.035 4.705 4.740 0.000 0.000 0.265 124 N C 0.155 175.682 175.510 0.028 0.000 1.199 124 N CA 0.134 53.156 53.050 -0.048 0.000 0.928 124 N CB 0.695 38.964 38.487 -0.362 0.000 1.059 124 N HN 0.244 nan 8.380 nan 0.000 0.467 125 D N 1.950 122.424 120.400 0.123 0.000 2.369 125 D HA 0.048 4.688 4.640 0.000 0.000 0.211 125 D C 0.022 176.369 176.300 0.079 0.000 1.077 125 D CA 0.452 54.497 54.000 0.074 0.000 0.842 125 D CB 0.592 41.430 40.800 0.063 0.000 0.947 125 D HN 0.303 nan 8.370 nan 0.000 0.509 126 K N -0.068 120.445 120.400 0.188 0.000 2.258 126 K HA 0.343 4.663 4.320 0.000 0.000 0.236 126 K C -0.082 176.609 176.600 0.152 0.000 1.008 126 K CA -0.750 55.613 56.287 0.126 0.000 0.869 126 K CB 1.640 34.156 32.500 0.027 0.000 1.171 126 K HN -0.179 nan 8.250 nan 0.000 0.447 127 T N 1.411 116.001 114.554 0.060 0.000 2.946 127 T HA -0.039 4.311 4.350 0.000 0.000 0.311 127 T C 1.442 176.254 174.700 0.186 0.000 1.063 127 T CA -0.021 62.122 62.100 0.071 0.000 1.139 127 T CB 0.164 69.056 68.868 0.040 0.000 0.994 127 T HN 0.665 nan 8.240 nan 0.000 0.547 128 W N 4.119 125.339 121.300 -0.133 0.000 2.341 128 W HA 0.020 4.680 4.660 0.000 0.000 0.283 128 W C 1.528 178.123 176.519 0.127 0.000 1.215 128 W CA 1.041 58.375 57.345 -0.019 0.000 1.211 128 W CB -1.625 27.744 29.460 -0.151 0.000 1.131 128 W HN 0.790 nan 8.180 nan 0.000 0.552 129 G N 0.736 109.301 108.800 -0.392 0.000 2.679 129 G HA2 0.045 4.005 3.960 0.000 0.000 0.212 129 G HA3 0.045 4.005 3.960 0.000 0.000 0.212 129 G C 1.684 176.438 174.900 -0.244 0.000 1.137 129 G CA 0.904 45.718 45.100 -0.477 0.000 0.787 129 G HN 0.423 nan 8.290 nan 0.000 0.534 130 A N -0.427 122.292 122.820 -0.168 0.000 2.218 130 A HA 0.388 4.708 4.320 0.000 0.000 0.209 130 A C 0.142 177.469 177.584 -0.428 0.000 1.168 130 A CA -0.099 51.751 52.037 -0.310 0.000 0.804 130 A CB -0.079 18.676 19.000 -0.407 0.000 0.834 130 A HN 0.296 nan 8.150 nan 0.000 0.482 131 Y N 0.140 120.401 120.300 -0.065 0.000 2.595 131 Y HA 0.448 4.999 4.550 0.000 0.000 0.336 131 Y C 1.003 176.865 175.900 -0.063 0.000 0.996 131 Y CA -0.453 57.634 58.100 -0.022 0.000 1.260 131 Y CB 0.803 39.302 38.460 0.065 0.000 1.108 131 Y HN 0.157 nan 8.280 nan 0.000 0.509 132 R N 0.235 120.731 120.500 -0.006 0.000 2.572 132 R HA 0.121 4.461 4.340 0.000 0.000 0.370 132 R C -0.031 176.250 176.300 -0.032 0.000 1.005 132 R CA 0.024 56.095 56.100 -0.048 0.000 1.146 132 R CB 0.552 30.790 30.300 -0.104 0.000 1.390 132 R HN 0.513 nan 8.270 nan 0.000 0.553 133 D N 1.077 121.480 120.400 0.005 0.000 2.194 133 D HA 0.015 4.655 4.640 0.000 0.000 0.204 133 D C 0.385 176.694 176.300 0.014 0.000 0.964 133 D CA 1.251 55.255 54.000 0.006 0.000 0.846 133 D CB 0.420 41.233 40.800 0.022 0.000 0.962 133 D HN -0.038 nan 8.370 nan 0.000 0.490 134 K N 0.028 120.448 120.400 0.034 0.000 2.221 134 K HA 0.719 5.039 4.320 0.000 0.000 0.243 134 K C -1.105 175.496 176.600 0.001 0.000 0.968 134 K CA -0.761 55.545 56.287 0.032 0.000 0.846 134 K CB 2.418 34.959 32.500 0.068 0.000 1.141 134 K HN -0.159 nan 8.250 nan 0.000 0.434 135 A N 3.810 126.630 122.820 -0.000 0.000 2.646 135 A HA 0.399 4.719 4.320 0.000 0.000 0.312 135 A C -2.485 175.094 177.584 -0.007 0.000 1.245 135 A CA -1.180 50.839 52.037 -0.031 0.000 0.755 135 A CB 0.515 19.494 19.000 -0.035 0.000 1.132 135 A HN 0.373 nan 8.150 nan 0.000 0.458 136 P HA 0.363 nan 4.420 nan 0.000 0.289 136 P C -0.846 176.491 177.300 0.062 0.000 1.300 136 P CA -0.436 62.629 63.100 -0.058 0.000 0.828 136 P CB 0.876 32.486 31.700 -0.150 0.000 1.235 137 D N -0.315 120.119 120.400 0.057 0.000 2.458 137 D HA -0.016 4.624 4.640 0.000 0.000 0.243 137 D C 1.174 177.620 176.300 0.244 0.000 1.146 137 D CA 0.465 54.559 54.000 0.157 0.000 0.877 137 D CB 0.549 41.458 40.800 0.181 0.000 1.176 137 D HN 0.297 nan 8.370 nan 0.000 0.461 138 T N 0.412 115.077 114.554 0.185 0.000 3.035 138 T HA -0.144 4.206 4.350 0.000 0.000 0.268 138 T C 1.335 176.119 174.700 0.140 0.000 1.109 138 T CA 0.959 63.160 62.100 0.169 0.000 1.119 138 T CB -0.025 68.912 68.868 0.115 0.000 0.900 138 T HN 0.393 nan 8.240 nan 0.000 0.503 139 D N -0.192 120.294 120.400 0.144 0.000 2.323 139 D HA 0.097 4.737 4.640 0.000 0.000 0.209 139 D C 0.241 176.578 176.300 0.062 0.000 0.973 139 D CA -0.208 53.860 54.000 0.112 0.000 0.874 139 D CB 0.077 40.953 40.800 0.128 0.000 0.930 139 D HN 0.647 nan 8.370 nan 0.000 0.521 140 W N 0.856 122.063 121.300 -0.156 0.000 2.303 140 W HA 0.489 5.149 4.660 0.000 0.000 0.334 140 W C -0.661 175.662 176.519 -0.327 0.000 1.197 140 W CA -0.355 56.705 57.345 -0.475 0.000 1.262 140 W CB 0.844 30.122 29.460 -0.305 0.000 1.153 140 W HN -0.263 nan 8.180 nan 0.000 0.596 141 D N 2.890 122.257 120.400 -1.722 0.000 2.648 141 D HA 0.281 4.921 4.640 0.000 0.000 0.244 141 D C -2.288 172.984 176.300 -1.713 0.000 1.244 141 D CA -0.629 52.312 54.000 -1.765 0.000 0.772 141 D CB 1.838 42.154 40.800 -0.806 0.000 1.379 141 D HN 0.358 nan 8.370 nan 0.000 0.428 142 L N 2.732 123.224 121.223 -1.217 0.000 2.372 142 L HA 0.552 4.892 4.340 0.000 0.000 0.273 142 L C -1.008 175.583 176.870 -0.466 0.000 0.989 142 L CA -0.706 53.727 54.840 -0.678 0.000 0.841 142 L CB 1.143 42.972 42.059 -0.382 0.000 1.225 142 L HN 0.260 nan 8.230 nan 0.000 0.414 143 V N 3.128 122.823 119.914 -0.365 0.000 2.630 143 V HA 0.642 4.762 4.120 0.000 0.000 0.305 143 V C -0.733 175.279 176.094 -0.137 0.000 1.046 143 V CA -0.791 61.387 62.300 -0.203 0.000 0.934 143 V CB 1.910 33.694 31.823 -0.065 0.000 1.003 143 V HN 0.692 nan 8.190 nan 0.000 0.451 144 L N 3.791 124.974 121.223 -0.066 0.000 2.362 144 L HA 0.641 4.981 4.340 0.000 0.000 0.275 144 L C -1.662 175.276 176.870 0.115 0.000 0.998 144 L CA -0.404 54.429 54.840 -0.010 0.000 0.820 144 L CB 2.027 44.042 42.059 -0.073 0.000 1.270 144 L HN 0.834 nan 8.230 nan 0.000 0.415 145 Y N 3.278 123.577 120.300 -0.003 0.000 2.524 145 Y HA 0.512 5.062 4.550 0.000 0.000 0.344 145 Y C -0.148 175.892 175.900 0.233 0.000 1.012 145 Y CA -0.789 57.375 58.100 0.107 0.000 1.068 145 Y CB 2.071 40.585 38.460 0.090 0.000 1.249 145 Y HN 0.448 nan 8.280 nan 0.000 0.468 146 K N -0.231 120.408 120.400 0.399 0.000 2.482 146 K HA 0.841 5.161 4.320 0.000 0.000 0.257 146 K C -1.401 175.319 176.600 0.199 0.000 0.969 146 K CA -0.946 55.542 56.287 0.334 0.000 0.842 146 K CB 2.373 34.992 32.500 0.199 0.000 1.359 146 K HN 0.469 nan 8.250 nan 0.000 0.441 147 S N 0.294 116.008 115.700 0.022 0.000 2.532 147 S HA 0.322 4.792 4.470 0.000 0.000 0.299 147 S C -0.608 173.929 174.600 -0.105 0.000 1.105 147 S CA -0.511 57.503 58.200 -0.311 0.000 1.018 147 S CB 1.762 64.414 63.200 -0.913 0.000 1.021 147 S HN 0.687 nan 8.310 nan 0.000 0.483 148 T N 2.133 116.630 114.554 -0.095 0.000 3.040 148 T HA 0.182 4.532 4.350 0.000 0.000 0.266 148 T C -0.252 174.421 174.700 -0.045 0.000 1.005 148 T CA 0.025 62.103 62.100 -0.036 0.000 0.906 148 T CB -0.132 68.729 68.868 -0.012 0.000 1.082 148 T HN 0.772 nan 8.240 nan 0.000 0.531 149 D N 0.372 120.722 120.400 -0.083 0.000 2.892 149 D HA 0.239 4.879 4.640 0.000 0.000 0.291 149 D C 0.022 176.284 176.300 -0.063 0.000 1.341 149 D CA -0.383 53.580 54.000 -0.062 0.000 0.844 149 D CB -0.259 40.507 40.800 -0.058 0.000 1.093 149 D HN 0.025 nan 8.370 nan 0.000 0.480 150 D N -0.178 120.193 120.400 -0.048 0.000 2.907 150 D HA -0.137 4.503 4.640 0.000 0.000 0.226 150 D C 1.259 177.548 176.300 -0.020 0.000 1.141 150 D CA 1.764 55.752 54.000 -0.019 0.000 0.779 150 D CB -1.265 39.529 40.800 -0.011 0.000 1.095 150 D HN 0.718 nan 8.370 nan 0.000 0.430 151 G N -2.539 106.205 108.800 -0.093 0.000 2.157 151 G HA2 -0.344 3.616 3.960 0.000 0.000 0.248 151 G HA3 -0.344 3.616 3.960 0.000 0.000 0.248 151 G C 1.180 176.058 174.900 -0.037 0.000 0.979 151 G CA 0.504 45.570 45.100 -0.056 0.000 0.650 151 G HN 0.724 nan 8.290 nan 0.000 0.529 152 V N 0.807 120.665 119.914 -0.095 0.000 2.346 152 V HA 0.181 4.301 4.120 0.000 0.000 0.244 152 V C 1.754 177.851 176.094 0.004 0.000 1.037 152 V CA 2.498 64.793 62.300 -0.009 0.000 1.029 152 V CB -0.210 31.607 31.823 -0.011 0.000 0.663 152 V HN 1.065 nan 8.190 nan 0.000 0.454 153 T N -1.960 112.515 114.554 -0.131 0.000 2.893 153 T HA 0.686 5.036 4.350 0.000 0.000 0.291 153 T C -1.187 173.361 174.700 -0.253 0.000 1.028 153 T CA -0.441 61.638 62.100 -0.036 0.000 0.995 153 T CB 2.041 70.922 68.868 0.021 0.000 1.051 153 T HN -0.049 nan 8.240 nan 0.000 0.470 154 F N 1.427 121.483 119.950 0.177 0.000 2.532 154 F HA 0.703 5.230 4.527 0.000 0.000 0.321 154 F C 0.545 176.509 175.800 0.273 0.000 1.089 154 F CA -0.518 57.627 58.000 0.241 0.000 0.926 154 F CB 2.581 41.751 39.000 0.283 0.000 1.168 154 F HN 0.928 nan 8.300 nan 0.000 0.459 155 S N 1.828 117.743 115.700 0.358 0.000 2.549 155 S HA 0.500 4.970 4.470 0.000 0.000 0.280 155 S C -1.042 173.434 174.600 -0.207 0.000 1.109 155 S CA -1.173 57.108 58.200 0.136 0.000 0.905 155 S CB 1.964 65.197 63.200 0.055 0.000 1.081 155 S HN 0.662 nan 8.310 nan 0.000 0.477 156 K N 1.456 121.464 120.400 -0.653 0.000 2.382 156 K HA 0.366 4.686 4.320 0.000 0.000 0.275 156 K C -0.998 175.378 176.600 -0.373 0.000 1.009 156 K CA -0.384 55.315 56.287 -0.981 0.000 0.970 156 K CB 0.378 32.369 32.500 -0.849 0.000 0.934 156 K HN 0.561 nan 8.250 nan 0.000 0.479 157 V N 4.513 124.270 119.914 -0.263 0.000 2.394 157 V HA 0.128 4.249 4.120 0.000 0.000 0.282 157 V C -0.310 175.744 176.094 -0.066 0.000 1.031 157 V CA -0.758 61.496 62.300 -0.076 0.000 0.881 157 V CB 1.459 33.312 31.823 0.049 0.000 0.982 157 V HN 0.757 nan 8.190 nan 0.000 0.451 158 E N 2.806 122.985 120.200 -0.036 0.000 2.129 158 E HA 0.324 4.674 4.350 0.000 0.000 0.283 158 E C 0.011 176.631 176.600 0.033 0.000 1.080 158 E CA 0.119 56.504 56.400 -0.025 0.000 0.867 158 E CB 1.425 31.110 29.700 -0.025 0.000 1.056 158 E HN 0.652 nan 8.360 nan 0.000 0.404 159 T N 1.772 116.350 114.554 0.041 0.000 2.938 159 T HA 0.218 4.569 4.350 0.000 0.000 0.285 159 T C 0.900 175.663 174.700 0.105 0.000 1.028 159 T CA -0.745 61.430 62.100 0.125 0.000 1.005 159 T CB 0.637 69.569 68.868 0.108 0.000 1.157 159 T HN 0.451 nan 8.240 nan 0.000 0.550 160 N N 1.369 120.170 118.700 0.169 0.000 2.238 160 N HA 0.111 4.852 4.740 0.000 0.000 0.222 160 N C 1.320 176.908 175.510 0.129 0.000 1.133 160 N CA 0.104 53.231 53.050 0.129 0.000 0.854 160 N CB -0.388 38.171 38.487 0.121 0.000 1.041 160 N HN 0.539 nan 8.380 nan 0.000 0.510 161 I N 0.448 121.077 120.570 0.099 0.000 2.208 161 I HA -0.290 3.880 4.170 0.000 0.000 0.245 161 I C 2.577 178.748 176.117 0.090 0.000 1.097 161 I CA 1.209 62.536 61.300 0.046 0.000 1.363 161 I CB -0.437 37.496 38.000 -0.112 0.000 1.051 161 I HN 0.306 nan 8.210 nan 0.000 0.413 162 H N 1.133 120.200 119.070 -0.005 0.000 2.387 162 H HA -0.177 4.379 4.556 0.000 0.000 0.299 162 H C 1.657 177.040 175.328 0.091 0.000 1.090 162 H CA 1.813 57.887 56.048 0.043 0.000 1.332 162 H CB 0.042 29.767 29.762 -0.062 0.000 1.386 162 H HN 0.322 nan 8.280 nan 0.000 0.516 163 D N 0.829 121.342 120.400 0.189 0.000 2.097 163 D HA -0.145 4.495 4.640 0.000 0.000 0.195 163 D C 2.401 178.749 176.300 0.080 0.000 0.989 163 D CA 1.497 55.578 54.000 0.134 0.000 0.827 163 D CB -0.365 40.498 40.800 0.104 0.000 0.966 163 D HN 0.650 nan 8.370 nan 0.000 0.456 164 I N -1.411 119.203 120.570 0.074 0.000 2.394 164 I HA -0.170 4.000 4.170 0.000 0.000 0.251 164 I C 2.144 178.281 176.117 0.034 0.000 1.136 164 I CA 0.804 62.135 61.300 0.051 0.000 1.425 164 I CB -0.450 37.583 38.000 0.055 0.000 1.079 164 I HN -0.193 nan 8.210 nan 0.000 0.425 165 V N 1.884 121.817 119.914 0.032 0.000 2.307 165 V HA -0.221 3.899 4.120 0.000 0.000 0.245 165 V C 2.721 178.795 176.094 -0.033 0.000 1.045 165 V CA 2.671 64.969 62.300 -0.003 0.000 1.024 165 V CB -1.022 30.814 31.823 0.023 0.000 0.651 165 V HN 0.521 nan 8.190 nan 0.000 0.449 166 T N -0.347 114.186 114.554 -0.035 0.000 2.708 166 T HA -0.233 4.117 4.350 0.000 0.000 0.266 166 T C 1.934 176.644 174.700 0.016 0.000 1.037 166 T CA 1.588 63.683 62.100 -0.008 0.000 1.146 166 T CB -0.241 68.656 68.868 0.049 0.000 0.865 166 T HN 0.427 nan 8.240 nan 0.000 0.435 167 K N 1.220 121.636 120.400 0.028 0.000 2.103 167 K HA -0.100 4.220 4.320 0.000 0.000 0.207 167 K C 2.422 179.035 176.600 0.022 0.000 1.048 167 K CA 1.056 57.360 56.287 0.028 0.000 0.930 167 K CB -0.191 32.329 32.500 0.032 0.000 0.716 167 K HN 0.256 nan 8.250 nan 0.000 0.444 168 N N 0.501 119.213 118.700 0.019 0.000 2.104 168 N HA -0.179 4.561 4.740 0.000 0.000 0.190 168 N C 1.383 176.906 175.510 0.023 0.000 1.024 168 N CA 1.911 54.978 53.050 0.028 0.000 0.853 168 N CB 0.003 38.513 38.487 0.038 0.000 1.008 168 N HN 0.322 nan 8.380 nan 0.000 0.424 169 G N -0.843 107.959 108.800 0.003 0.000 2.184 169 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 169 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 169 G C 0.727 175.613 174.900 -0.023 0.000 0.975 169 G CA 1.427 46.523 45.100 -0.006 0.000 0.642 169 G HN 0.706 nan 8.290 nan 0.000 0.536 170 T N -2.008 112.529 114.554 -0.028 0.000 3.145 170 T HA 0.665 5.015 4.350 0.000 0.000 0.281 170 T C 0.407 175.047 174.700 -0.101 0.000 1.003 170 T CA -0.035 62.026 62.100 -0.063 0.000 0.901 170 T CB 0.170 68.996 68.868 -0.070 0.000 1.112 170 T HN 0.442 nan 8.240 nan 0.000 0.535 171 I N 1.427 121.938 120.570 -0.099 0.000 2.389 171 I HA 0.383 4.553 4.170 0.000 0.000 0.288 171 I C 0.878 176.866 176.117 -0.216 0.000 0.999 171 I CA -0.675 60.534 61.300 -0.152 0.000 1.129 171 I CB 2.191 40.115 38.000 -0.127 0.000 1.288 171 I HN 0.013 nan 8.210 nan 0.000 0.444 172 S N 4.038 119.597 115.700 -0.236 0.000 2.406 172 S HA 0.316 4.786 4.470 0.000 0.000 0.224 172 S C 0.526 174.849 174.600 -0.462 0.000 1.030 172 S CA 0.524 58.583 58.200 -0.236 0.000 0.958 172 S CB 0.259 63.374 63.200 -0.142 0.000 0.811 172 S HN 0.784 nan 8.310 nan 0.000 0.489 173 A N 0.327 122.809 122.820 -0.563 0.000 2.608 173 A HA 0.769 5.089 4.320 0.000 0.000 0.292 173 A C -1.260 176.065 177.584 -0.431 0.000 1.066 173 A CA -0.587 50.816 52.037 -1.057 0.000 0.676 173 A CB 1.197 19.926 19.000 -0.451 0.000 1.277 173 A HN 0.236 nan 8.150 nan 0.000 0.413 174 M N 1.529 120.922 119.600 -0.344 0.000 2.501 174 M HA 0.814 5.294 4.480 0.000 0.000 0.293 174 M C -2.188 174.296 176.300 0.305 0.000 1.192 174 M CA -0.687 54.720 55.300 0.179 0.000 0.886 174 M CB 1.938 34.619 32.600 0.135 0.000 1.710 174 M HN 0.798 nan 8.290 nan 0.000 0.457 175 L N 1.448 122.781 121.223 0.183 0.000 2.469 175 L HA 0.780 5.121 4.340 0.000 0.000 0.256 175 L C -0.044 176.830 176.870 0.007 0.000 1.006 175 L CA -0.811 54.026 54.840 -0.005 0.000 0.832 175 L CB 2.440 44.344 42.059 -0.258 0.000 1.421 175 L HN 0.863 nan 8.230 nan 0.000 0.410 176 G N -0.156 108.596 108.800 -0.080 0.000 2.606 176 G HA2 0.306 4.266 3.960 0.000 0.000 0.252 176 G HA3 0.306 4.266 3.960 0.000 0.000 0.252 176 G C 0.852 175.795 174.900 0.071 0.000 1.206 176 G CA 0.202 45.277 45.100 -0.042 0.000 0.861 176 G HN 0.883 nan 8.290 nan 0.000 0.561 177 G N -1.872 107.012 108.800 0.141 0.000 2.598 177 G HA2 0.282 4.242 3.960 0.000 0.000 0.215 177 G HA3 0.282 4.242 3.960 0.000 0.000 0.215 177 G C 0.348 175.334 174.900 0.144 0.000 1.131 177 G CA 0.851 46.046 45.100 0.158 0.000 0.785 177 G HN 1.520 nan 8.290 nan 0.000 0.539 178 V N -1.523 118.473 119.914 0.137 0.000 3.345 178 V HA 0.211 4.331 4.120 0.000 0.000 0.481 178 V C 1.004 177.191 176.094 0.156 0.000 0.682 178 V CA 0.412 62.797 62.300 0.142 0.000 2.024 178 V CB -1.297 30.627 31.823 0.169 0.000 2.475 178 V HN 1.956 nan 8.190 nan 0.000 0.501 179 G N 3.457 112.359 108.800 0.170 0.000 3.110 179 G HA2 0.273 4.233 3.960 0.000 0.000 0.238 179 G HA3 0.273 4.233 3.960 0.000 0.000 0.238 179 G C -0.040 174.982 174.900 0.204 0.000 1.647 179 G CA 0.335 45.545 45.100 0.183 0.000 1.146 179 G HN 2.551 nan 8.290 nan 0.000 0.545 180 S N 0.043 115.862 115.700 0.199 0.000 2.570 180 S HA 0.860 5.330 4.470 0.000 0.000 0.286 180 S C 0.273 174.987 174.600 0.189 0.000 1.099 180 S CA 0.575 58.898 58.200 0.204 0.000 0.913 180 S CB 1.846 65.157 63.200 0.184 0.000 1.085 180 S HN 2.122 nan 8.310 nan 0.000 0.480 181 G N 0.476 109.363 108.800 0.145 0.000 2.736 181 G HA2 0.775 4.735 3.960 0.000 0.000 0.229 181 G HA3 0.775 4.735 3.960 0.000 0.000 0.229 181 G C -0.983 173.928 174.900 0.017 0.000 1.380 181 G CA -0.687 44.449 45.100 0.059 0.000 1.040 181 G HN 1.213 nan 8.290 nan 0.000 0.568 182 L N -2.980 118.227 121.223 -0.025 0.000 2.568 182 L HA 0.650 4.990 4.340 0.000 0.000 0.257 182 L C -0.951 175.919 176.870 0.000 0.000 1.024 182 L CA -1.590 53.256 54.840 0.009 0.000 0.854 182 L CB 1.071 43.155 42.059 0.041 0.000 1.460 182 L HN 0.658 nan 8.230 nan 0.000 0.409 183 Q N 1.005 120.817 119.800 0.019 0.000 2.333 183 Q HA 0.715 5.055 4.340 0.000 0.000 0.265 183 Q C -1.095 174.917 176.000 0.021 0.000 0.989 183 Q CA -0.602 55.213 55.803 0.020 0.000 0.842 183 Q CB 1.607 30.359 28.738 0.023 0.000 1.262 183 Q HN 0.744 nan 8.270 nan 0.000 0.451 184 L N 3.085 124.315 121.223 0.013 0.000 2.476 184 L HA 0.135 4.475 4.340 0.000 0.000 0.255 184 L C 1.190 178.053 176.870 -0.011 0.000 1.218 184 L CA -0.232 54.604 54.840 -0.005 0.000 0.819 184 L CB 0.209 42.250 42.059 -0.030 0.000 1.119 184 L HN 0.805 nan 8.230 nan 0.000 0.485 185 N N 0.491 119.179 118.700 -0.020 0.000 2.205 185 N HA -0.209 4.531 4.740 0.000 0.000 0.186 185 N C 1.141 176.632 175.510 -0.032 0.000 1.015 185 N CA 1.359 54.398 53.050 -0.019 0.000 0.862 185 N CB -0.002 38.470 38.487 -0.024 0.000 0.986 185 N HN 0.734 nan 8.380 nan 0.000 0.429 186 D N -1.303 119.064 120.400 -0.055 0.000 2.349 186 D HA 0.057 4.697 4.640 0.000 0.000 0.224 186 D C 1.243 177.517 176.300 -0.043 0.000 1.029 186 D CA 0.836 54.799 54.000 -0.062 0.000 0.879 186 D CB -0.242 40.495 40.800 -0.104 0.000 0.906 186 D HN 0.280 nan 8.370 nan 0.000 0.528 187 G N 0.166 108.950 108.800 -0.026 0.000 2.213 187 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 187 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 187 G C 0.254 175.150 174.900 -0.007 0.000 0.991 187 G CA 0.024 45.116 45.100 -0.013 0.000 0.629 187 G HN 0.446 nan 8.290 nan 0.000 0.517 188 K N 0.236 120.635 120.400 -0.003 0.000 2.355 188 K HA 0.438 4.758 4.320 0.000 0.000 0.270 188 K C 0.042 176.675 176.600 0.055 0.000 1.003 188 K CA -0.374 55.936 56.287 0.038 0.000 0.957 188 K CB 0.527 33.079 32.500 0.086 0.000 0.939 188 K HN 0.069 nan 8.250 nan 0.000 0.482 189 L N 2.877 124.131 121.223 0.051 0.000 2.292 189 L HA 0.320 4.660 4.340 0.000 0.000 0.284 189 L C -0.349 176.653 176.870 0.221 0.000 1.065 189 L CA -0.268 54.612 54.840 0.065 0.000 0.806 189 L CB 1.390 43.455 42.059 0.010 0.000 1.175 189 L HN 0.254 nan 8.230 nan 0.000 0.431 190 V N 3.956 123.974 119.914 0.173 0.000 2.525 190 V HA 0.437 4.557 4.120 0.000 0.000 0.299 190 V C -0.843 175.366 176.094 0.192 0.000 1.034 190 V CA -0.505 61.970 62.300 0.291 0.000 0.863 190 V CB 1.682 33.590 31.823 0.142 0.000 0.999 190 V HN 0.375 nan 8.190 nan 0.000 0.423 191 F N 7.101 127.291 119.950 0.399 0.000 2.411 191 F HA 0.573 5.100 4.527 0.000 0.000 0.352 191 F C -1.939 174.020 175.800 0.265 0.000 1.123 191 F CA -2.507 55.639 58.000 0.243 0.000 1.044 191 F CB 2.124 41.177 39.000 0.088 0.000 1.135 191 F HN 0.289 nan 8.300 nan 0.000 0.461 192 P HA 0.265 nan 4.420 nan 0.000 0.275 192 P C -0.982 176.497 177.300 0.299 0.000 1.228 192 P CA -0.075 63.240 63.100 0.359 0.000 0.786 192 P CB 1.746 33.605 31.700 0.266 0.000 0.927 193 V N -0.066 120.000 119.914 0.253 0.000 3.102 193 V HA 0.607 4.727 4.120 0.000 0.000 0.312 193 V C -0.813 175.381 176.094 0.166 0.000 1.135 193 V CA -1.008 61.401 62.300 0.181 0.000 1.022 193 V CB 1.936 33.849 31.823 0.150 0.000 1.056 193 V HN 0.478 nan 8.190 nan 0.000 0.436 194 Q N 3.283 123.201 119.800 0.197 0.000 2.377 194 Q HA 0.855 5.196 4.340 0.000 0.000 0.271 194 Q C -0.877 175.292 176.000 0.281 0.000 1.077 194 Q CA -0.803 55.144 55.803 0.240 0.000 0.820 194 Q CB 2.628 31.594 28.738 0.380 0.000 1.347 194 Q HN 0.947 nan 8.270 nan 0.000 0.444 195 M N -1.177 118.515 119.600 0.153 0.000 2.421 195 M HA 0.612 5.092 4.480 0.000 0.000 0.287 195 M C -1.563 174.645 176.300 -0.155 0.000 1.183 195 M CA -1.153 54.183 55.300 0.059 0.000 0.916 195 M CB 1.833 34.451 32.600 0.029 0.000 1.701 195 M HN 0.279 nan 8.290 nan 0.000 0.470 196 V N 3.746 123.483 119.914 -0.294 0.000 2.383 196 V HA 0.514 4.634 4.120 0.000 0.000 0.275 196 V C 0.217 176.147 176.094 -0.273 0.000 1.036 196 V CA -0.647 61.409 62.300 -0.406 0.000 0.889 196 V CB 1.195 32.663 31.823 -0.592 0.000 0.985 196 V HN 0.804 nan 8.190 nan 0.000 0.459 197 R N 2.288 122.636 120.500 -0.253 0.000 2.543 197 R HA 0.429 4.769 4.340 0.000 0.000 0.268 197 R C 0.524 176.713 176.300 -0.185 0.000 1.067 197 R CA -0.414 55.553 56.100 -0.222 0.000 1.142 197 R CB 0.681 30.828 30.300 -0.254 0.000 1.110 197 R HN 0.829 nan 8.270 nan 0.000 0.549 198 T N -1.189 113.273 114.554 -0.153 0.000 2.856 198 T HA 0.034 4.384 4.350 0.000 0.000 0.306 198 T C 1.271 175.902 174.700 -0.115 0.000 1.062 198 T CA -0.631 61.399 62.100 -0.117 0.000 1.083 198 T CB 0.706 69.520 68.868 -0.089 0.000 0.984 198 T HN 0.362 nan 8.240 nan 0.000 0.542 199 K N 1.604 121.948 120.400 -0.094 0.000 2.173 199 K HA -0.242 4.078 4.320 0.000 0.000 0.207 199 K C 1.975 178.524 176.600 -0.086 0.000 1.046 199 K CA 2.318 58.552 56.287 -0.089 0.000 0.929 199 K CB -0.842 31.616 32.500 -0.070 0.000 0.720 199 K HN 0.909 nan 8.250 nan 0.000 0.453 200 N N -0.501 118.152 118.700 -0.079 0.000 2.331 200 N HA -0.070 4.670 4.740 0.000 0.000 0.180 200 N C 0.009 175.466 175.510 -0.088 0.000 1.019 200 N CA 0.491 53.497 53.050 -0.073 0.000 0.881 200 N CB -0.140 38.311 38.487 -0.059 0.000 0.972 200 N HN -0.012 nan 8.380 nan 0.000 0.435 201 I N 2.318 122.821 120.570 -0.112 0.000 2.556 201 I HA -0.036 4.134 4.170 0.000 0.000 0.284 201 I C 1.750 177.784 176.117 -0.137 0.000 1.114 201 I CA 0.126 61.343 61.300 -0.139 0.000 1.418 201 I CB 0.644 38.530 38.000 -0.190 0.000 1.394 201 I HN 0.353 nan 8.210 nan 0.000 0.552 202 T N 1.703 116.180 114.554 -0.128 0.000 2.708 202 T HA -0.099 4.251 4.350 0.000 0.000 0.266 202 T C 0.945 175.559 174.700 -0.143 0.000 1.037 202 T CA 0.934 62.962 62.100 -0.119 0.000 1.146 202 T CB -0.744 68.064 68.868 -0.100 0.000 0.865 202 T HN 0.702 nan 8.240 nan 0.000 0.435 203 T N 0.816 115.265 114.554 -0.175 0.000 2.779 203 T HA 0.468 4.818 4.350 0.000 0.000 0.296 203 T C 1.284 175.855 174.700 -0.215 0.000 0.938 203 T CA -0.630 61.348 62.100 -0.203 0.000 1.119 203 T CB 1.390 70.115 68.868 -0.239 0.000 0.891 203 T HN 0.034 nan 8.240 nan 0.000 0.526 204 V N 3.047 122.840 119.914 -0.203 0.000 2.379 204 V HA 0.040 4.160 4.120 0.000 0.000 0.245 204 V C 1.020 176.965 176.094 -0.247 0.000 1.044 204 V CA 1.039 63.211 62.300 -0.214 0.000 1.036 204 V CB -0.585 31.120 31.823 -0.197 0.000 0.664 204 V HN 0.709 nan 8.190 nan 0.000 0.453 205 L N 0.345 121.425 121.223 -0.239 0.000 2.341 205 L HA 0.612 4.952 4.340 0.000 0.000 0.267 205 L C -0.541 176.197 176.870 -0.221 0.000 1.009 205 L CA -0.034 54.669 54.840 -0.228 0.000 0.819 205 L CB 1.592 43.540 42.059 -0.186 0.000 1.323 205 L HN 0.268 nan 8.230 nan 0.000 0.425 206 N N -0.239 118.359 118.700 -0.169 0.000 2.610 206 N HA 0.581 5.321 4.740 0.000 0.000 0.264 206 N C -0.946 174.521 175.510 -0.072 0.000 1.348 206 N CA -0.339 52.621 53.050 -0.151 0.000 0.819 206 N CB 2.991 41.398 38.487 -0.133 0.000 1.521 206 N HN 0.649 nan 8.380 nan 0.000 0.497 207 T N -2.598 111.889 114.554 -0.112 0.000 2.908 207 T HA 0.825 5.175 4.350 0.000 0.000 0.290 207 T C 0.015 174.649 174.700 -0.111 0.000 1.034 207 T CA -0.523 61.525 62.100 -0.087 0.000 1.010 207 T CB 2.221 71.006 68.868 -0.139 0.000 1.068 207 T HN 0.441 nan 8.240 nan 0.000 0.481 208 S N 0.263 115.968 115.700 0.009 0.000 3.047 208 S HA 0.804 5.274 4.470 0.000 0.000 0.308 208 S C -2.124 172.651 174.600 0.291 0.000 1.245 208 S CA -0.703 57.547 58.200 0.085 0.000 1.109 208 S CB 0.253 63.435 63.200 -0.029 0.000 1.417 208 S HN 1.301 nan 8.310 nan 0.000 0.555 209 F N 0.950 121.018 119.950 0.197 0.000 2.713 209 F HA 0.799 5.327 4.527 0.000 0.000 0.311 209 F C -1.176 174.773 175.800 0.248 0.000 1.141 209 F CA -1.258 56.881 58.000 0.232 0.000 0.939 209 F CB 0.767 39.923 39.000 0.260 0.000 1.325 209 F HN 0.624 nan 8.300 nan 0.000 0.453 210 I N 0.717 121.620 120.570 0.556 0.000 2.646 210 I HA 0.847 5.017 4.170 0.000 0.000 0.299 210 I C -1.673 174.974 176.117 0.884 0.000 1.036 210 I CA -1.262 60.348 61.300 0.516 0.000 1.074 210 I CB 2.295 40.516 38.000 0.369 0.000 1.258 210 I HN 0.853 nan 8.210 nan 0.000 0.430 211 Y N 1.986 122.683 120.300 0.662 0.000 2.581 211 Y HA 0.869 5.419 4.550 0.000 0.000 0.345 211 Y C -0.623 175.360 175.900 0.139 0.000 1.036 211 Y CA -1.157 57.250 58.100 0.511 0.000 1.042 211 Y CB 1.572 40.344 38.460 0.520 0.000 1.289 211 Y HN 0.786 nan 8.280 nan 0.000 0.471 212 S N -0.223 115.399 115.700 -0.129 0.000 2.565 212 S HA 0.499 4.969 4.470 0.000 0.000 0.269 212 S C -0.473 173.970 174.600 -0.263 0.000 1.153 212 S CA -0.128 57.743 58.200 -0.548 0.000 0.835 212 S CB 1.655 63.828 63.200 -1.713 0.000 1.122 212 S HN 0.853 nan 8.310 nan 0.000 0.462 213 T N 1.431 115.862 114.554 -0.205 0.000 3.033 213 T HA 0.071 4.421 4.350 0.000 0.000 0.248 213 T C 0.866 175.487 174.700 -0.131 0.000 1.040 213 T CA 1.125 63.163 62.100 -0.105 0.000 1.133 213 T CB -0.265 68.573 68.868 -0.050 0.000 0.895 213 T HN 0.790 nan 8.240 nan 0.000 0.465 214 D N 0.018 120.310 120.400 -0.179 0.000 2.379 214 D HA 0.275 4.915 4.640 0.000 0.000 0.208 214 D C 1.530 177.759 176.300 -0.119 0.000 1.065 214 D CA 0.710 54.638 54.000 -0.120 0.000 0.848 214 D CB -0.367 40.385 40.800 -0.080 0.000 0.949 214 D HN 0.403 nan 8.370 nan 0.000 0.509 215 G N 0.479 109.111 108.800 -0.280 0.000 2.176 215 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 215 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 215 G C 0.865 175.854 174.900 0.148 0.000 0.979 215 G CA 0.562 45.621 45.100 -0.070 0.000 0.641 215 G HN 0.438 nan 8.290 nan 0.000 0.530 216 I N -0.100 120.442 120.570 -0.047 0.000 3.136 216 I HA 0.172 4.342 4.170 0.000 0.000 0.262 216 I C 0.965 177.129 176.117 0.078 0.000 1.132 216 I CA 0.918 62.278 61.300 0.100 0.000 1.450 216 I CB 0.354 38.379 38.000 0.042 0.000 1.315 216 I HN 0.075 nan 8.210 nan 0.000 0.460 217 T N 1.902 116.381 114.554 -0.125 0.000 2.733 217 T HA 0.264 4.614 4.350 0.000 0.000 0.294 217 T C -1.201 173.334 174.700 -0.276 0.000 0.956 217 T CA -0.149 61.904 62.100 -0.078 0.000 0.987 217 T CB 0.304 69.134 68.868 -0.063 0.000 0.920 217 T HN 0.019 nan 8.240 nan 0.000 0.470 218 W N 1.532 122.818 121.300 -0.025 0.000 2.647 218 W HA 0.660 5.320 4.660 -0.000 0.000 0.353 218 W C 0.228 176.639 176.519 -0.181 0.000 1.080 218 W CA -0.621 56.680 57.345 -0.074 0.000 1.208 218 W CB 1.312 30.773 29.460 0.000 0.000 1.396 218 W HN 0.422 nan 8.180 nan 0.000 0.573 219 S N 1.352 116.948 115.700 -0.173 0.000 2.570 219 S HA 0.664 5.134 4.470 0.000 0.000 0.286 219 S C -1.338 173.096 174.600 -0.277 0.000 1.099 219 S CA -0.827 57.161 58.200 -0.354 0.000 0.913 219 S CB 1.358 64.112 63.200 -0.743 0.000 1.085 219 S HN 0.334 nan 8.310 nan 0.000 0.480 220 L N 3.289 124.431 121.223 -0.134 0.000 2.341 220 L HA 0.544 4.884 4.340 0.000 0.000 0.278 220 L C -2.068 174.731 176.870 -0.119 0.000 1.005 220 L CA -2.041 52.731 54.840 -0.114 0.000 0.818 220 L CB 2.053 44.060 42.059 -0.086 0.000 1.259 220 L HN 0.455 nan 8.230 nan 0.000 0.418 221 P HA 0.139 nan 4.420 nan 0.000 0.274 221 P C 0.260 177.405 177.300 -0.258 0.000 1.256 221 P CA -0.478 62.487 63.100 -0.226 0.000 0.795 221 P CB 0.932 32.333 31.700 -0.499 0.000 1.038 222 S N -0.937 114.651 115.700 -0.186 0.000 2.428 222 S HA 0.058 4.528 4.470 0.000 0.000 0.230 222 S C 1.299 175.704 174.600 -0.326 0.000 1.014 222 S CA 0.477 58.558 58.200 -0.198 0.000 0.957 222 S CB -0.975 62.177 63.200 -0.081 0.000 0.784 222 S HN 0.710 nan 8.310 nan 0.000 0.499 223 G N -0.268 108.367 108.800 -0.274 0.000 2.535 223 G HA2 0.604 4.564 3.960 0.000 0.000 0.303 223 G HA3 0.604 4.564 3.960 0.000 0.000 0.303 223 G C -1.310 173.361 174.900 -0.381 0.000 1.237 223 G CA -0.858 44.121 45.100 -0.202 0.000 0.986 223 G HN 0.332 nan 8.290 nan 0.000 0.494 224 Y N -1.952 118.418 120.300 0.118 0.000 2.524 224 Y HA 0.481 5.031 4.550 0.000 0.000 0.347 224 Y C 0.148 175.980 175.900 -0.114 0.000 1.005 224 Y CA -0.942 57.157 58.100 -0.002 0.000 1.025 224 Y CB 1.837 40.253 38.460 -0.074 0.000 1.275 224 Y HN 0.650 nan 8.280 nan 0.000 0.460 225 C N 2.336 121.454 119.300 -0.304 0.000 2.365 225 C HA 0.461 4.921 4.460 0.000 0.000 0.349 225 C C 0.114 174.817 174.990 -0.479 0.000 1.191 225 C CA -0.461 58.126 59.018 -0.719 0.000 2.114 225 C CB 0.182 27.030 27.740 -1.486 0.000 2.367 225 C HN 0.916 nan 8.230 nan 0.000 0.530 226 E N 1.941 121.796 120.200 -0.575 0.000 2.437 226 E HA 0.142 4.492 4.350 0.000 0.000 0.263 226 E C 0.963 177.242 176.600 -0.535 0.000 1.030 226 E CA 0.649 56.697 56.400 -0.588 0.000 0.934 226 E CB 0.611 29.840 29.700 -0.784 0.000 0.943 226 E HN 0.902 nan 8.360 nan 0.000 0.444 227 G N 2.432 110.915 108.800 -0.529 0.000 2.408 227 G HA2 -0.083 3.877 3.960 0.000 0.000 0.213 227 G HA3 -0.083 3.877 3.960 0.000 0.000 0.213 227 G C 0.210 175.026 174.900 -0.140 0.000 1.177 227 G CA 0.306 45.228 45.100 -0.296 0.000 0.802 227 G HN 0.612 nan 8.290 nan 0.000 0.533 228 F N -0.403 119.513 119.950 -0.058 0.000 2.512 228 F HA -0.291 4.236 4.527 0.000 0.000 0.290 228 F C 2.099 177.902 175.800 0.005 0.000 1.459 228 F CA 1.178 59.170 58.000 -0.013 0.000 1.366 228 F CB -1.410 37.598 39.000 0.014 0.000 3.242 228 F HN 0.189 nan 8.300 nan 0.000 0.190 229 G N -0.391 108.570 108.800 0.269 0.000 3.233 229 G HA2 0.378 4.338 3.960 0.000 0.000 0.227 229 G HA3 0.378 4.338 3.960 0.000 0.000 0.227 229 G C 0.858 175.861 174.900 0.172 0.000 1.175 229 G CA 1.450 46.658 45.100 0.180 0.000 0.781 229 G HN 1.649 nan 8.290 nan 0.000 0.542 230 S N -0.716 115.080 115.700 0.161 0.000 2.218 230 S HA -0.345 4.125 4.470 0.000 0.000 0.215 230 S C 0.517 175.216 174.600 0.165 0.000 1.225 230 S CA 1.923 60.211 58.200 0.146 0.000 1.780 230 S CB -1.422 61.862 63.200 0.140 0.000 2.434 230 S HN 0.573 nan 8.310 nan 0.000 0.619 231 E N 4.184 124.490 120.200 0.175 0.000 2.415 231 E HA 0.432 4.782 4.350 0.000 0.000 0.263 231 E C 0.519 177.193 176.600 0.123 0.000 0.995 231 E CA 0.592 57.082 56.400 0.151 0.000 0.915 231 E CB 0.160 29.932 29.700 0.120 0.000 0.951 231 E HN 0.735 nan 8.360 nan 0.000 0.449 232 N N 2.007 120.783 118.700 0.126 0.000 2.961 232 N HA 0.204 4.944 4.740 0.000 0.000 0.245 232 N C -1.460 174.134 175.510 0.140 0.000 1.404 232 N CA -0.746 52.377 53.050 0.122 0.000 0.880 232 N CB 1.248 39.801 38.487 0.109 0.000 1.461 232 N HN 0.376 nan 8.380 nan 0.000 0.510 233 N N -0.366 118.417 118.700 0.138 0.000 2.312 233 N HA 0.612 5.352 4.740 0.000 0.000 0.296 233 N C -1.025 174.566 175.510 0.134 0.000 1.193 233 N CA -0.689 52.449 53.050 0.147 0.000 0.773 233 N CB 2.493 41.069 38.487 0.149 0.000 1.435 233 N HN 0.384 nan 8.380 nan 0.000 0.484 234 I N 2.000 122.648 120.570 0.129 0.000 2.646 234 I HA 0.513 4.683 4.170 0.000 0.000 0.299 234 I C -0.523 175.632 176.117 0.063 0.000 1.036 234 I CA -0.851 60.512 61.300 0.105 0.000 1.074 234 I CB 1.917 39.981 38.000 0.107 0.000 1.258 234 I HN 0.435 nan 8.210 nan 0.000 0.430 235 I N 0.969 121.554 120.570 0.026 0.000 2.892 235 I HA 0.608 4.778 4.170 0.000 0.000 0.306 235 I C -0.787 175.330 176.117 0.000 0.000 1.078 235 I CA -0.701 60.606 61.300 0.012 0.000 1.032 235 I CB 2.153 40.144 38.000 -0.015 0.000 1.229 235 I HN 0.553 nan 8.210 nan 0.000 0.435 236 E N 3.389 123.606 120.200 0.028 0.000 2.156 236 E HA 0.405 4.756 4.350 0.000 0.000 0.279 236 E C -2.041 174.639 176.600 0.132 0.000 0.965 236 E CA -0.635 55.787 56.400 0.037 0.000 0.789 236 E CB 1.489 31.202 29.700 0.021 0.000 1.098 236 E HN 0.575 nan 8.360 nan 0.000 0.397 237 F N 7.182 127.073 119.950 -0.098 0.000 2.716 237 F HA 0.356 4.883 4.527 -0.000 0.000 0.354 237 F C -0.134 175.633 175.800 -0.054 0.000 1.168 237 F CA -0.621 57.329 58.000 -0.083 0.000 1.045 237 F CB -0.068 38.841 39.000 -0.151 0.000 1.311 237 F HN 0.692 nan 8.300 nan 0.000 0.477 238 N N 2.532 121.083 118.700 -0.249 0.000 1.258 238 N HA -0.278 4.463 4.740 0.000 0.000 0.141 238 N C 0.445 175.861 175.510 -0.158 0.000 0.811 238 N CA 1.822 54.705 53.050 -0.278 0.000 0.960 238 N CB -1.145 37.061 38.487 -0.468 0.000 1.205 238 N HN 0.655 nan 8.380 nan 0.000 0.527 239 A N 0.175 122.903 122.820 -0.154 0.000 2.532 239 A HA 0.527 4.847 4.320 0.000 0.000 0.273 239 A C -0.060 177.469 177.584 -0.092 0.000 1.342 239 A CA 0.368 52.339 52.037 -0.111 0.000 0.929 239 A CB -0.019 18.922 19.000 -0.098 0.000 1.051 239 A HN 0.351 nan 8.150 nan 0.000 0.521 240 S N -0.830 114.819 115.700 -0.085 0.000 2.632 240 S HA 0.735 5.205 4.470 0.000 0.000 0.289 240 S C -0.809 173.753 174.600 -0.063 0.000 1.115 240 S CA -0.521 57.638 58.200 -0.069 0.000 0.889 240 S CB 1.532 64.703 63.200 -0.049 0.000 1.116 240 S HN 0.314 nan 8.310 nan 0.000 0.486 241 L N 1.966 123.130 121.223 -0.098 0.000 2.341 241 L HA 0.705 5.045 4.340 0.000 0.000 0.278 241 L C -1.227 175.619 176.870 -0.040 0.000 1.005 241 L CA -0.794 53.991 54.840 -0.090 0.000 0.818 241 L CB 1.710 43.659 42.059 -0.183 0.000 1.259 241 L HN 0.321 nan 8.230 nan 0.000 0.418 242 V N 2.445 122.342 119.914 -0.029 0.000 2.588 242 V HA 0.392 4.512 4.120 0.000 0.000 0.304 242 V C -0.497 175.646 176.094 0.082 0.000 1.042 242 V CA -0.828 61.439 62.300 -0.055 0.000 0.877 242 V CB 2.062 33.555 31.823 -0.551 0.000 0.996 242 V HN 0.893 nan 8.190 nan 0.000 0.425 243 N N 2.809 121.646 118.700 0.229 0.000 2.483 243 N HA 0.429 5.169 4.740 0.000 0.000 0.285 243 N C -0.867 174.700 175.510 0.095 0.000 1.210 243 N CA -0.923 52.224 53.050 0.163 0.000 0.931 243 N CB 1.318 39.890 38.487 0.143 0.000 1.220 243 N HN 0.675 nan 8.380 nan 0.000 0.542 244 N N -0.364 118.381 118.700 0.075 0.000 2.549 244 N HA 0.427 5.167 4.740 0.000 0.000 0.281 244 N C -1.682 173.864 175.510 0.060 0.000 1.084 244 N CA -0.555 52.511 53.050 0.027 0.000 0.862 244 N CB 0.817 39.303 38.487 -0.002 0.000 1.333 244 N HN 0.553 nan 8.380 nan 0.000 0.523 245 I N 1.525 122.122 120.570 0.046 0.000 2.460 245 I HA 0.391 4.561 4.170 0.000 0.000 0.298 245 I C 0.660 176.803 176.117 0.042 0.000 0.989 245 I CA -1.047 60.296 61.300 0.071 0.000 1.173 245 I CB 1.612 39.690 38.000 0.129 0.000 1.338 245 I HN 0.409 nan 8.210 nan 0.000 0.456 246 R N 3.989 124.538 120.500 0.082 0.000 2.590 246 R HA 0.215 4.556 4.340 0.000 0.000 0.274 246 R C -0.849 175.506 176.300 0.091 0.000 1.061 246 R CA 0.158 56.304 56.100 0.077 0.000 1.081 246 R CB 0.497 30.852 30.300 0.093 0.000 0.984 246 R HN 0.796 nan 8.270 nan 0.000 0.448 247 N N 0.782 119.516 118.700 0.058 0.000 2.555 247 N HA 0.033 4.773 4.740 0.000 0.000 0.265 247 N C -1.895 173.641 175.510 0.044 0.000 1.135 247 N CA -0.392 52.699 53.050 0.067 0.000 0.925 247 N CB 2.307 40.766 38.487 -0.048 0.000 1.662 247 N HN 0.514 nan 8.380 nan 0.000 0.489 248 S N 1.938 117.673 115.700 0.059 0.000 2.509 248 S HA 0.496 4.966 4.470 0.000 0.000 0.287 248 S C 0.938 175.529 174.600 -0.015 0.000 1.248 248 S CA 1.406 59.615 58.200 0.015 0.000 1.089 248 S CB -1.202 62.002 63.200 0.007 0.000 0.900 248 S HN 1.071 nan 8.310 nan 0.000 0.496 249 G N 4.522 113.302 108.800 -0.035 0.000 2.662 249 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 249 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 249 G C -0.679 174.190 174.900 -0.052 0.000 1.212 249 G CA -0.257 44.816 45.100 -0.045 0.000 0.968 249 G HN 0.882 nan 8.290 nan 0.000 0.576 250 L N 2.028 123.210 121.223 -0.069 0.000 2.349 250 L HA 0.464 4.804 4.340 0.000 0.000 0.275 250 L C 1.489 178.280 176.870 -0.132 0.000 1.115 250 L CA -0.706 54.076 54.840 -0.098 0.000 0.820 250 L CB 0.828 42.825 42.059 -0.103 0.000 1.135 250 L HN 0.454 nan 8.230 nan 0.000 0.445 251 R N 2.650 123.067 120.500 -0.138 0.000 2.694 251 R HA 0.295 4.635 4.340 0.000 0.000 0.268 251 R C -0.451 175.713 176.300 -0.227 0.000 1.061 251 R CA -0.587 55.417 56.100 -0.159 0.000 1.133 251 R CB 0.434 30.639 30.300 -0.158 0.000 1.020 251 R HN 0.442 nan 8.270 nan 0.000 0.475 252 R N 0.255 120.598 120.500 -0.262 0.000 2.732 252 R HA 0.406 4.746 4.340 0.000 0.000 0.278 252 R C -0.585 175.645 176.300 -0.117 0.000 0.976 252 R CA -0.767 55.154 56.100 -0.299 0.000 0.963 252 R CB 2.005 31.921 30.300 -0.639 0.000 1.150 252 R HN 0.581 nan 8.270 nan 0.000 0.478 253 S N 1.765 117.381 115.700 -0.141 0.000 2.619 253 S HA 0.717 5.187 4.470 0.000 0.000 0.280 253 S C -1.573 172.977 174.600 -0.084 0.000 1.150 253 S CA -0.544 57.653 58.200 -0.006 0.000 0.978 253 S CB 0.417 63.609 63.200 -0.013 0.000 1.041 253 S HN 0.335 nan 8.310 nan 0.000 0.485 254 F N 2.051 122.110 119.950 0.182 0.000 2.593 254 F HA 0.642 5.169 4.527 0.000 0.000 0.320 254 F C 0.180 176.239 175.800 0.431 0.000 1.060 254 F CA -0.700 57.499 58.000 0.333 0.000 0.940 254 F CB 1.893 41.100 39.000 0.346 0.000 1.268 254 F HN 0.652 nan 8.300 nan 0.000 0.475 255 E N 0.304 120.865 120.200 0.600 0.000 2.266 255 E HA 0.627 4.978 4.350 0.000 0.000 0.268 255 E C -1.811 174.857 176.600 0.114 0.000 0.879 255 E CA -0.688 55.886 56.400 0.289 0.000 0.762 255 E CB 2.048 31.850 29.700 0.169 0.000 1.199 255 E HN 0.609 nan 8.360 nan 0.000 0.422 256 T N 3.565 117.953 114.554 -0.277 0.000 2.824 256 T HA 0.363 4.713 4.350 0.000 0.000 0.282 256 T C 0.268 174.832 174.700 -0.227 0.000 0.993 256 T CA -0.897 60.897 62.100 -0.510 0.000 0.967 256 T CB 1.574 69.869 68.868 -0.956 0.000 0.960 256 T HN 0.468 nan 8.240 nan 0.000 0.441 257 K N 0.854 121.173 120.400 -0.135 0.000 2.374 257 K HA 0.097 4.418 4.320 0.000 0.000 0.202 257 K C -0.011 176.559 176.600 -0.049 0.000 1.040 257 K CA 0.067 56.314 56.287 -0.067 0.000 1.085 257 K CB 0.426 32.909 32.500 -0.028 0.000 0.873 257 K HN 0.593 nan 8.250 nan 0.000 0.539 258 D N -0.465 119.898 120.400 -0.061 0.000 2.696 258 D HA 0.020 4.660 4.640 0.000 0.000 0.269 258 D C -0.137 176.211 176.300 0.080 0.000 1.319 258 D CA -0.929 53.069 54.000 -0.004 0.000 0.826 258 D CB -0.443 40.347 40.800 -0.017 0.000 1.086 258 D HN -0.045 nan 8.370 nan 0.000 0.481 259 F N 1.878 121.750 119.950 -0.131 0.000 2.891 259 F HA -0.049 4.478 4.527 0.000 0.000 0.272 259 F C 1.407 177.246 175.800 0.066 0.000 1.004 259 F CA 1.097 59.073 58.000 -0.040 0.000 0.938 259 F CB -1.200 37.758 39.000 -0.069 0.000 0.939 259 F HN 0.556 nan 8.300 nan 0.000 0.833 260 G N 0.791 109.494 108.800 -0.162 0.000 2.159 260 G HA2 -0.368 3.592 3.960 0.000 0.000 0.256 260 G HA3 -0.368 3.592 3.960 0.000 0.000 0.256 260 G C 1.238 176.029 174.900 -0.181 0.000 0.977 260 G CA 0.437 45.399 45.100 -0.231 0.000 0.652 260 G HN 0.597 nan 8.290 nan 0.000 0.531 261 K N -0.159 120.150 120.400 -0.151 0.000 2.067 261 K HA 0.155 4.475 4.320 0.000 0.000 0.203 261 K C 1.326 177.914 176.600 -0.020 0.000 1.048 261 K CA 1.563 57.810 56.287 -0.067 0.000 0.954 261 K CB 0.066 32.549 32.500 -0.029 0.000 0.737 261 K HN 0.667 nan 8.250 nan 0.000 0.444 262 T N -2.195 112.312 114.554 -0.078 0.000 2.903 262 T HA 0.507 4.857 4.350 0.000 0.000 0.299 262 T C -1.536 173.138 174.700 -0.042 0.000 1.093 262 T CA -0.947 61.178 62.100 0.041 0.000 1.002 262 T CB 1.292 70.197 68.868 0.061 0.000 1.127 262 T HN 0.103 nan 8.240 nan 0.000 0.488 263 W N 1.224 122.599 121.300 0.126 0.000 2.819 263 W HA 0.651 5.311 4.660 -0.000 0.000 0.337 263 W C -0.133 176.574 176.519 0.313 0.000 1.077 263 W CA -0.463 57.007 57.345 0.208 0.000 1.226 263 W CB 2.395 31.953 29.460 0.163 0.000 1.419 263 W HN 1.064 nan 8.180 nan 0.000 0.502 264 T N -1.485 113.434 114.554 0.609 0.000 2.906 264 T HA 0.530 4.880 4.350 0.000 0.000 0.295 264 T C -0.562 174.366 174.700 0.380 0.000 1.061 264 T CA -1.128 61.264 62.100 0.486 0.000 1.000 264 T CB 1.786 70.811 68.868 0.262 0.000 1.103 264 T HN 0.242 nan 8.240 nan 0.000 0.486 265 E N 0.729 120.953 120.200 0.040 0.000 2.481 265 E HA 0.265 4.615 4.350 0.000 0.000 0.263 265 E C -1.077 175.482 176.600 -0.068 0.000 0.992 265 E CA 0.181 56.336 56.400 -0.407 0.000 0.938 265 E CB 0.101 29.590 29.700 -0.351 0.000 0.933 265 E HN 0.526 nan 8.360 nan 0.000 0.453 266 F N 5.564 125.357 119.950 -0.262 0.000 2.293 266 F HA 0.358 4.885 4.527 -0.000 0.000 0.370 266 F C -2.058 173.641 175.800 -0.169 0.000 1.090 266 F CA -2.894 55.029 58.000 -0.128 0.000 1.133 266 F CB 1.122 40.077 39.000 -0.076 0.000 1.360 266 F HN 0.357 nan 8.300 nan 0.000 0.489 267 P HA -0.159 nan 4.420 nan 0.000 0.216 267 P C -1.440 175.568 177.300 -0.486 0.000 1.154 267 P CA 1.778 64.636 63.100 -0.403 0.000 0.865 267 P CB -0.635 30.884 31.700 -0.300 0.000 0.789 268 P HA -0.090 nan 4.420 nan 0.000 0.219 268 P C 1.356 178.446 177.300 -0.350 0.000 1.146 268 P CA 1.725 64.483 63.100 -0.570 0.000 0.808 268 P CB -0.310 30.929 31.700 -0.769 0.000 0.779 269 M N -3.073 116.329 119.600 -0.330 0.000 2.279 269 M HA 0.124 4.604 4.480 0.000 0.000 0.299 269 M C 0.045 176.197 176.300 -0.247 0.000 0.970 269 M CA -0.205 54.898 55.300 -0.329 0.000 1.065 269 M CB 0.318 32.708 32.600 -0.351 0.000 1.669 269 M HN -0.225 nan 8.290 nan 0.000 0.582 270 D N 2.452 122.724 120.400 -0.212 0.000 2.417 270 D HA 0.058 4.698 4.640 0.000 0.000 0.250 270 D C 0.016 176.198 176.300 -0.197 0.000 1.166 270 D CA 1.027 54.892 54.000 -0.225 0.000 0.881 270 D CB 0.465 41.100 40.800 -0.275 0.000 1.164 270 D HN 0.111 nan 8.370 nan 0.000 0.467 271 K N 2.068 122.353 120.400 -0.192 0.000 3.069 271 K HA -0.206 4.114 4.320 0.000 0.000 0.267 271 K C 0.555 177.080 176.600 -0.125 0.000 1.082 271 K CA 0.449 56.644 56.287 -0.154 0.000 0.782 271 K CB -0.539 31.881 32.500 -0.134 0.000 1.230 271 K HN 0.429 nan 8.250 nan 0.000 0.488 272 K N 0.015 120.341 120.400 -0.124 0.000 2.242 272 K HA 0.105 4.426 4.320 0.000 0.000 0.200 272 K C 0.807 177.332 176.600 -0.126 0.000 1.050 272 K CA 0.609 56.849 56.287 -0.079 0.000 0.981 272 K CB 0.639 33.149 32.500 0.016 0.000 0.795 272 K HN 0.062 nan 8.250 nan 0.000 0.477 273 V N 2.313 122.119 119.914 -0.181 0.000 2.495 273 V HA 0.171 4.291 4.120 0.000 0.000 0.298 273 V C -0.970 175.024 176.094 -0.167 0.000 1.031 273 V CA -1.180 60.954 62.300 -0.277 0.000 0.871 273 V CB 2.052 33.602 31.823 -0.455 0.000 0.988 273 V HN 0.039 nan 8.190 nan 0.000 0.432 274 D N 2.893 123.218 120.400 -0.124 0.000 2.280 274 D HA 0.333 4.973 4.640 0.000 0.000 0.236 274 D C 0.437 176.719 176.300 -0.030 0.000 1.082 274 D CA -0.149 53.811 54.000 -0.067 0.000 0.834 274 D CB 1.152 41.922 40.800 -0.051 0.000 1.100 274 D HN 0.556 nan 8.370 nan 0.000 0.486 275 N N 2.783 121.473 118.700 -0.017 0.000 2.236 275 N HA 0.145 4.885 4.740 0.000 0.000 0.196 275 N C 0.054 175.563 175.510 -0.001 0.000 1.114 275 N CA -0.409 52.650 53.050 0.016 0.000 0.859 275 N CB 0.331 38.841 38.487 0.039 0.000 0.982 275 N HN 0.281 nan 8.380 nan 0.000 0.493 276 R N 0.210 120.693 120.500 -0.028 0.000 3.819 276 R HA -0.200 4.140 4.340 0.000 0.000 0.488 276 R C -0.504 175.737 176.300 -0.098 0.000 0.241 276 R CA 0.260 56.326 56.100 -0.056 0.000 1.530 276 R CB -1.093 29.178 30.300 -0.048 0.000 1.019 276 R HN 0.210 nan 8.270 nan 0.000 0.557 277 N N 1.919 120.512 118.700 -0.178 0.000 2.217 277 N HA -0.091 4.649 4.740 0.000 0.000 0.268 277 N C 0.475 175.733 175.510 -0.419 0.000 1.290 277 N CA 1.874 54.689 53.050 -0.393 0.000 0.831 277 N CB -0.110 38.049 38.487 -0.546 0.000 1.057 277 N HN 0.637 nan 8.380 nan 0.000 0.481 278 H N -0.681 118.313 119.070 -0.126 0.000 4.723 278 H HA -0.235 4.321 4.556 0.000 0.000 0.103 278 H C 1.085 176.406 175.328 -0.012 0.000 0.619 278 H CA 1.615 57.591 56.048 -0.121 0.000 1.203 278 H CB -1.435 28.106 29.762 -0.368 0.000 0.604 278 H HN 0.981 nan 8.280 nan 0.000 0.623 279 G N -0.559 108.290 108.800 0.082 0.000 2.829 279 G HA2 0.117 4.077 3.960 0.000 0.000 0.628 279 G HA3 0.117 4.077 3.960 0.000 0.000 0.628 279 G C -0.404 174.581 174.900 0.143 0.000 1.412 279 G CA 0.190 45.345 45.100 0.092 0.000 0.864 279 G HN 1.134 nan 8.290 nan 0.000 0.544 280 V N -2.295 117.683 119.914 0.107 0.000 3.188 280 V HA 0.792 4.912 4.120 0.000 0.000 0.305 280 V C 0.229 176.283 176.094 -0.066 0.000 1.232 280 V CA -0.650 61.700 62.300 0.083 0.000 1.043 280 V CB 1.620 33.492 31.823 0.082 0.000 1.068 280 V HN 1.289 nan 8.190 nan 0.000 0.439 281 Q N 0.868 120.423 119.800 -0.408 0.000 2.394 281 Q HA 0.562 4.902 4.340 0.000 0.000 0.248 281 Q C -0.176 175.681 176.000 -0.239 0.000 0.992 281 Q CA 0.686 56.208 55.803 -0.469 0.000 0.888 281 Q CB 1.392 29.422 28.738 -1.182 0.000 1.257 281 Q HN 1.258 nan 8.270 nan 0.000 0.462 282 G N 0.976 109.742 108.800 -0.057 0.000 2.660 282 G HA2 0.415 4.375 3.960 0.000 0.000 0.294 282 G HA3 0.415 4.375 3.960 0.000 0.000 0.294 282 G C -1.662 173.270 174.900 0.053 0.000 1.369 282 G CA -0.465 44.648 45.100 0.022 0.000 0.912 282 G HN 0.511 nan 8.290 nan 0.000 0.479 283 S N -0.432 115.253 115.700 -0.024 0.000 2.451 283 S HA 0.785 5.255 4.470 0.000 0.000 0.301 283 S C -0.409 174.271 174.600 0.134 0.000 1.116 283 S CA -0.394 57.849 58.200 0.071 0.000 1.093 283 S CB 1.110 64.355 63.200 0.074 0.000 1.017 283 S HN 0.627 nan 8.310 nan 0.000 0.482 284 T N 5.802 120.484 114.554 0.212 0.000 2.928 284 T HA 0.595 4.945 4.350 0.000 0.000 0.296 284 T C -0.450 174.348 174.700 0.164 0.000 1.000 284 T CA -0.525 61.728 62.100 0.256 0.000 0.989 284 T CB 0.644 69.673 68.868 0.268 0.000 1.005 284 T HN 0.743 nan 8.240 nan 0.000 0.442 285 I N -0.398 120.259 120.570 0.145 0.000 3.174 285 I HA 0.867 5.037 4.170 0.000 0.000 0.313 285 I C -0.367 175.793 176.117 0.071 0.000 1.155 285 I CA -1.245 60.121 61.300 0.109 0.000 0.977 285 I CB 2.504 40.580 38.000 0.126 0.000 1.248 285 I HN 0.573 nan 8.210 nan 0.000 0.453 286 T N 0.663 115.244 114.554 0.045 0.000 2.925 286 T HA 0.777 5.127 4.350 0.000 0.000 0.285 286 T C -0.503 174.146 174.700 -0.086 0.000 1.021 286 T CA -0.596 61.505 62.100 0.001 0.000 1.042 286 T CB 1.804 70.686 68.868 0.023 0.000 1.037 286 T HN 0.537 nan 8.240 nan 0.000 0.481 287 I N 2.633 123.103 120.570 -0.167 0.000 2.499 287 I HA 0.380 4.550 4.170 0.000 0.000 0.288 287 I C -2.643 173.352 176.117 -0.203 0.000 1.048 287 I CA -2.783 58.255 61.300 -0.438 0.000 1.062 287 I CB 2.727 40.400 38.000 -0.545 0.000 1.238 287 I HN 0.419 nan 8.210 nan 0.000 0.426 288 P HA 0.221 nan 4.420 nan 0.000 0.278 288 P C -1.120 176.184 177.300 0.006 0.000 1.238 288 P CA -0.449 62.652 63.100 0.001 0.000 0.794 288 P CB 0.937 32.673 31.700 0.060 0.000 0.955 289 S N 0.676 116.405 115.700 0.048 0.000 2.737 289 S HA 0.644 5.114 4.470 0.000 0.000 0.269 289 S C 0.323 174.952 174.600 0.049 0.000 1.150 289 S CA -0.096 58.133 58.200 0.048 0.000 1.077 289 S CB 0.546 63.778 63.200 0.052 0.000 1.075 289 S HN 0.894 nan 8.310 nan 0.000 0.476 290 G N 4.177 113.002 108.800 0.042 0.000 2.556 290 G HA2 -0.362 3.598 3.960 0.000 0.000 0.283 290 G HA3 -0.362 3.598 3.960 0.000 0.000 0.283 290 G C 0.388 175.310 174.900 0.038 0.000 1.177 290 G CA 0.395 45.514 45.100 0.031 0.000 0.978 290 G HN 1.504 nan 8.290 nan 0.000 0.554 291 N N 1.291 120.008 118.700 0.028 0.000 2.251 291 N HA 0.168 4.908 4.740 0.000 0.000 0.217 291 N C 0.445 175.993 175.510 0.064 0.000 1.124 291 N CA 0.568 53.640 53.050 0.037 0.000 0.843 291 N CB 0.306 38.804 38.487 0.017 0.000 1.024 291 N HN 0.741 nan 8.380 nan 0.000 0.501 292 K N -0.272 120.178 120.400 0.083 0.000 2.303 292 K HA 0.493 4.813 4.320 0.000 0.000 0.233 292 K C -1.178 175.570 176.600 0.246 0.000 1.046 292 K CA -0.899 55.495 56.287 0.178 0.000 0.895 292 K CB 1.315 33.848 32.500 0.055 0.000 1.220 292 K HN -0.084 nan 8.250 nan 0.000 0.470 293 L N 0.790 122.259 121.223 0.410 0.000 2.370 293 L HA 0.526 4.866 4.340 0.000 0.000 0.266 293 L C -1.239 175.761 176.870 0.217 0.000 1.002 293 L CA -0.774 54.225 54.840 0.265 0.000 0.818 293 L CB 2.150 44.382 42.059 0.289 0.000 1.325 293 L HN 0.307 nan 8.230 nan 0.000 0.418 294 V N 1.459 121.431 119.914 0.097 0.000 2.841 294 V HA 0.848 4.968 4.120 0.000 0.000 0.310 294 V C -0.413 175.702 176.094 0.036 0.000 1.090 294 V CA -0.958 61.393 62.300 0.086 0.000 0.930 294 V CB 1.845 33.740 31.823 0.120 0.000 1.014 294 V HN 0.856 nan 8.190 nan 0.000 0.425 295 A N 2.901 125.760 122.820 0.066 0.000 2.276 295 A HA 0.907 5.227 4.320 0.000 0.000 0.316 295 A C 0.111 177.801 177.584 0.177 0.000 1.229 295 A CA -0.147 51.947 52.037 0.096 0.000 0.851 295 A CB 0.970 20.019 19.000 0.083 0.000 1.165 295 A HN 1.403 nan 8.150 nan 0.000 0.513 296 A N 2.392 125.299 122.820 0.146 0.000 2.312 296 A HA 0.720 5.040 4.320 0.000 0.000 0.326 296 A C -0.353 177.389 177.584 0.264 0.000 1.172 296 A CA -0.405 51.725 52.037 0.156 0.000 0.821 296 A CB 0.555 19.602 19.000 0.079 0.000 1.166 296 A HN 1.035 nan 8.150 nan 0.000 0.493 297 H N 1.270 120.449 119.070 0.181 0.000 2.894 297 H HA 0.602 5.158 4.556 0.000 0.000 0.367 297 H C -1.355 174.134 175.328 0.269 0.000 1.144 297 H CA 0.048 56.233 56.048 0.230 0.000 1.180 297 H CB 2.134 32.078 29.762 0.303 0.000 1.758 297 H HN 0.788 nan 8.280 nan 0.000 0.541 298 S N 3.103 118.503 115.700 -0.500 0.000 2.521 298 S HA 0.729 5.199 4.470 0.000 0.000 0.295 298 S C -0.841 173.539 174.600 -0.365 0.000 1.098 298 S CA -0.390 57.697 58.200 -0.188 0.000 0.999 298 S CB 1.989 65.291 63.200 0.169 0.000 1.034 298 S HN 0.843 nan 8.310 nan 0.000 0.483 299 S N 1.010 116.679 115.700 -0.051 0.000 2.615 299 S HA 0.790 5.260 4.470 0.000 0.000 0.268 299 S C -0.777 173.882 174.600 0.098 0.000 1.146 299 S CA -0.804 57.427 58.200 0.052 0.000 0.818 299 S CB 0.621 63.930 63.200 0.181 0.000 1.111 299 S HN 1.813 nan 8.310 nan 0.000 0.465 300 A N 0.579 123.452 122.820 0.089 0.000 2.331 300 A HA 0.534 4.854 4.320 0.000 0.000 0.283 300 A C 0.940 178.573 177.584 0.083 0.000 1.142 300 A CA -0.596 51.479 52.037 0.065 0.000 0.812 300 A CB 0.219 19.273 19.000 0.090 0.000 1.074 300 A HN 0.843 nan 8.150 nan 0.000 0.497 301 Q N 0.976 120.809 119.800 0.055 0.000 2.224 301 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 301 Q C 0.039 176.060 176.000 0.035 0.000 0.970 301 Q CA 0.807 56.647 55.803 0.060 0.000 0.865 301 Q CB -0.029 28.728 28.738 0.031 0.000 0.922 301 Q HN 0.884 nan 8.270 nan 0.000 0.445 302 N N 0.674 119.394 118.700 0.033 0.000 2.708 302 N HA -0.187 4.553 4.740 0.000 0.000 0.255 302 N C -0.165 175.353 175.510 0.014 0.000 1.046 302 N CA 0.599 53.669 53.050 0.034 0.000 0.715 302 N CB -0.594 37.916 38.487 0.039 0.000 0.895 302 N HN 0.271 nan 8.380 nan 0.000 0.545 303 K N -0.116 120.287 120.400 0.005 0.000 2.211 303 K HA -0.073 4.247 4.320 0.000 0.000 0.204 303 K C 0.963 177.562 176.600 -0.001 0.000 1.047 303 K CA 1.485 57.769 56.287 -0.004 0.000 0.935 303 K CB -0.103 32.388 32.500 -0.015 0.000 0.728 303 K HN 0.559 nan 8.250 nan 0.000 0.452 304 N N 0.974 119.679 118.700 0.010 0.000 2.398 304 N HA -0.061 4.679 4.740 0.000 0.000 0.188 304 N C -0.275 175.239 175.510 0.007 0.000 1.122 304 N CA -0.240 52.818 53.050 0.014 0.000 0.866 304 N CB 0.093 38.598 38.487 0.031 0.000 0.970 304 N HN 0.088 nan 8.380 nan 0.000 0.462 305 N N 1.529 120.225 118.700 -0.007 0.000 2.725 305 N HA -0.179 4.561 4.740 0.000 0.000 0.251 305 N C -1.574 173.904 175.510 -0.054 0.000 1.031 305 N CA 1.270 54.295 53.050 -0.041 0.000 0.720 305 N CB -0.921 37.536 38.487 -0.050 0.000 0.930 305 N HN 0.559 nan 8.380 nan 0.000 0.543 306 D N -2.719 117.681 120.400 0.000 0.000 3.103 306 D HA 0.158 4.798 4.640 0.000 0.000 0.337 306 D C 0.338 176.714 176.300 0.126 0.000 1.356 306 D CA -0.513 53.524 54.000 0.062 0.000 0.951 306 D CB -0.560 40.301 40.800 0.103 0.000 1.438 306 D HN -0.112 nan 8.370 nan 0.000 0.562 307 Y N -0.018 120.415 120.300 0.222 0.000 2.632 307 Y HA 0.049 4.599 4.550 0.000 0.000 0.301 307 Y C 2.335 178.308 175.900 0.121 0.000 1.172 307 Y CA 1.447 59.629 58.100 0.136 0.000 1.328 307 Y CB -0.480 37.989 38.460 0.015 0.000 1.016 307 Y HN 0.577 nan 8.280 nan 0.000 0.529 308 T N -2.925 111.772 114.554 0.237 0.000 2.995 308 T HA -0.091 4.259 4.350 0.000 0.000 0.269 308 T C 1.012 175.821 174.700 0.181 0.000 1.091 308 T CA 0.138 62.350 62.100 0.187 0.000 1.128 308 T CB -0.362 68.585 68.868 0.131 0.000 0.891 308 T HN 0.245 nan 8.240 nan 0.000 0.492 309 R N 2.081 122.684 120.500 0.171 0.000 3.038 309 R HA -0.139 4.201 4.340 0.000 0.000 0.242 309 R C 0.285 176.662 176.300 0.129 0.000 0.866 309 R CA 0.330 56.525 56.100 0.157 0.000 0.601 309 R CB -2.174 28.258 30.300 0.219 0.000 1.107 309 R HN 0.823 nan 8.270 nan 0.000 0.492 310 S N 0.485 116.231 115.700 0.077 0.000 2.600 310 S HA 0.103 4.574 4.470 0.000 0.000 0.265 310 S C 0.266 174.856 174.600 -0.017 0.000 1.325 310 S CA -0.340 57.875 58.200 0.025 0.000 1.002 310 S CB 0.920 64.112 63.200 -0.012 0.000 0.921 310 S HN 0.438 nan 8.310 nan 0.000 0.554 311 D N 0.303 120.647 120.400 -0.095 0.000 2.956 311 D HA -0.132 4.508 4.640 0.000 0.000 0.240 311 D C -0.663 175.513 176.300 -0.205 0.000 1.141 311 D CA 0.607 54.507 54.000 -0.166 0.000 0.820 311 D CB -1.236 39.486 40.800 -0.130 0.000 0.988 311 D HN 0.625 nan 8.370 nan 0.000 0.417 312 I N 1.087 121.492 120.570 -0.276 0.000 2.517 312 I HA 0.014 4.185 4.170 0.000 0.000 0.285 312 I C 0.981 176.506 176.117 -0.987 0.000 1.106 312 I CA 0.549 61.574 61.300 -0.458 0.000 1.402 312 I CB 0.701 38.465 38.000 -0.393 0.000 1.399 312 I HN -0.022 nan 8.210 nan 0.000 0.535 313 S N 6.353 121.676 115.700 -0.628 0.000 2.599 313 S HA 0.631 5.101 4.470 0.000 0.000 0.294 313 S C -0.782 173.658 174.600 -0.268 0.000 1.094 313 S CA -0.657 57.178 58.200 -0.608 0.000 0.931 313 S CB 2.309 65.180 63.200 -0.547 0.000 1.093 313 S HN 0.415 nan 8.310 nan 0.000 0.488 314 L N 2.474 123.580 121.223 -0.196 0.000 2.296 314 L HA 0.627 4.967 4.340 0.000 0.000 0.286 314 L C -1.889 174.774 176.870 -0.346 0.000 1.023 314 L CA -0.118 54.695 54.840 -0.045 0.000 0.812 314 L CB 0.191 42.279 42.059 0.049 0.000 1.223 314 L HN 0.641 nan 8.230 nan 0.000 0.421 315 Y N 3.273 123.556 120.300 -0.028 0.000 2.524 315 Y HA 0.803 5.353 4.550 0.000 0.000 0.344 315 Y C 0.109 175.915 175.900 -0.156 0.000 1.012 315 Y CA -0.713 57.311 58.100 -0.127 0.000 1.068 315 Y CB 2.103 40.476 38.460 -0.144 0.000 1.249 315 Y HN 0.711 nan 8.280 nan 0.000 0.468 316 A N 1.275 124.040 122.820 -0.091 0.000 2.330 316 A HA 0.686 5.006 4.320 0.000 0.000 0.327 316 A C -1.716 175.859 177.584 -0.016 0.000 1.155 316 A CA -0.595 51.396 52.037 -0.077 0.000 0.803 316 A CB 0.246 19.096 19.000 -0.250 0.000 1.208 316 A HN 0.924 nan 8.150 nan 0.000 0.477 317 H N 1.696 120.896 119.070 0.218 0.000 2.539 317 H HA 0.277 4.833 4.556 0.000 0.000 0.332 317 H C -0.216 175.217 175.328 0.174 0.000 1.031 317 H CA -0.454 55.706 56.048 0.186 0.000 1.206 317 H CB 1.242 31.037 29.762 0.054 0.000 1.446 317 H HN 0.657 nan 8.280 nan 0.000 0.496 318 N N 4.311 123.159 118.700 0.247 0.000 2.402 318 N HA -0.036 4.704 4.740 0.000 0.000 0.252 318 N C 0.397 175.861 175.510 -0.076 0.000 1.118 318 N CA -0.179 52.875 53.050 0.006 0.000 0.945 318 N CB 0.643 38.943 38.487 -0.312 0.000 1.147 318 N HN 0.521 nan 8.380 nan 0.000 0.495 319 L N 4.317 125.406 121.223 -0.224 0.000 2.456 319 L HA -0.057 4.283 4.340 0.000 0.000 0.224 319 L C 0.846 177.382 176.870 -0.557 0.000 1.148 319 L CA 1.180 55.702 54.840 -0.529 0.000 0.825 319 L CB -1.108 40.344 42.059 -1.013 0.000 0.937 319 L HN 0.604 nan 8.230 nan 0.000 0.450 320 Y N -1.686 118.610 120.300 -0.006 0.000 2.353 320 Y HA -0.004 4.546 4.550 0.000 0.000 0.294 320 Y C 2.637 178.511 175.900 -0.042 0.000 1.135 320 Y CA 0.817 58.937 58.100 0.032 0.000 1.176 320 Y CB -0.618 37.870 38.460 0.046 0.000 1.124 320 Y HN 0.188 nan 8.280 nan 0.000 0.537 321 S N -1.275 114.457 115.700 0.054 0.000 2.486 321 S HA 0.314 4.784 4.470 0.000 0.000 0.220 321 S C 1.854 176.408 174.600 -0.077 0.000 1.011 321 S CA 0.552 58.737 58.200 -0.025 0.000 0.921 321 S CB 0.089 63.251 63.200 -0.063 0.000 0.785 321 S HN 0.642 nan 8.310 nan 0.000 0.517 322 G N 0.899 109.637 108.800 -0.103 0.000 2.176 322 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 322 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 322 G C -0.257 174.622 174.900 -0.035 0.000 0.979 322 G CA 0.107 45.141 45.100 -0.110 0.000 0.641 322 G HN 0.611 nan 8.290 nan 0.000 0.530 323 E N -0.290 119.882 120.200 -0.046 0.000 2.383 323 E HA 0.472 4.822 4.350 0.000 0.000 0.264 323 E C 0.137 176.876 176.600 0.232 0.000 1.050 323 E CA -0.016 56.400 56.400 0.027 0.000 0.896 323 E CB 1.611 31.246 29.700 -0.109 0.000 0.982 323 E HN 0.222 nan 8.360 nan 0.000 0.424 324 V N 2.207 122.278 119.914 0.261 0.000 2.735 324 V HA 0.492 4.612 4.120 0.000 0.000 0.310 324 V C -0.529 175.661 176.094 0.160 0.000 1.061 324 V CA -0.912 61.508 62.300 0.200 0.000 0.913 324 V CB 1.893 33.730 31.823 0.023 0.000 1.005 324 V HN 0.514 nan 8.190 nan 0.000 0.428 325 K N 2.760 123.147 120.400 -0.021 0.000 2.501 325 K HA 0.638 4.958 4.320 0.000 0.000 0.252 325 K C -1.452 175.089 176.600 -0.099 0.000 0.934 325 K CA -0.595 55.615 56.287 -0.128 0.000 0.797 325 K CB 1.864 34.077 32.500 -0.478 0.000 1.270 325 K HN 0.616 nan 8.250 nan 0.000 0.431 326 L N 5.985 127.159 121.223 -0.082 0.000 2.361 326 L HA 0.286 4.626 4.340 0.000 0.000 0.278 326 L C 0.124 176.809 176.870 -0.308 0.000 1.113 326 L CA 0.294 54.953 54.840 -0.301 0.000 0.849 326 L CB 0.283 42.185 42.059 -0.261 0.000 1.155 326 L HN 0.783 nan 8.230 nan 0.000 0.452 327 I N 2.316 122.662 120.570 -0.373 0.000 2.810 327 I HA 0.248 4.418 4.170 0.000 0.000 0.262 327 I C 0.022 175.891 176.117 -0.413 0.000 1.131 327 I CA 0.627 61.718 61.300 -0.349 0.000 1.453 327 I CB -0.572 37.227 38.000 -0.336 0.000 1.161 327 I HN 0.678 nan 8.210 nan 0.000 0.444 328 D N 0.305 120.462 120.400 -0.406 0.000 2.871 328 D HA 0.084 4.724 4.640 0.000 0.000 0.209 328 D C -1.285 174.879 176.300 -0.226 0.000 1.292 328 D CA -0.376 53.435 54.000 -0.316 0.000 0.869 328 D CB 1.489 42.010 40.800 -0.465 0.000 1.663 328 D HN -0.139 nan 8.370 nan 0.000 0.557 329 D N 3.318 123.587 120.400 -0.219 0.000 2.522 329 D HA 0.091 4.731 4.640 0.000 0.000 0.218 329 D C 1.070 177.238 176.300 -0.219 0.000 1.149 329 D CA -0.612 53.210 54.000 -0.296 0.000 0.981 329 D CB -0.368 40.292 40.800 -0.232 0.000 1.041 329 D HN 0.418 nan 8.370 nan 0.000 0.518 330 F N 1.714 121.563 119.950 -0.167 0.000 2.407 330 F HA 0.076 4.603 4.527 0.000 0.000 0.299 330 F C 0.246 175.969 175.800 -0.129 0.000 1.097 330 F CA -0.093 57.822 58.000 -0.142 0.000 1.422 330 F CB -0.532 38.370 39.000 -0.163 0.000 1.067 330 F HN 0.140 nan 8.300 nan 0.000 0.539 331 Y N 3.831 123.793 120.300 -0.563 0.000 2.662 331 Y HA 0.445 4.995 4.550 -0.000 0.000 0.358 331 Y C -2.714 173.026 175.900 -0.266 0.000 1.041 331 Y CA -3.922 53.960 58.100 -0.363 0.000 1.184 331 Y CB 0.841 39.006 38.460 -0.493 0.000 1.114 331 Y HN -0.144 nan 8.280 nan 0.000 0.650 332 P HA 0.138 nan 4.420 nan 0.000 0.228 332 P C -0.913 176.169 177.300 -0.364 0.000 1.748 332 P CA 0.327 63.246 63.100 -0.302 0.000 0.909 332 P CB -0.093 31.492 31.700 -0.192 0.000 1.882 333 K N -0.401 119.654 120.400 -0.576 0.000 2.443 333 K HA 0.465 4.785 4.320 0.000 0.000 0.251 333 K C -0.591 175.841 176.600 -0.280 0.000 0.972 333 K CA -1.238 54.751 56.287 -0.497 0.000 0.833 333 K CB 2.508 34.527 32.500 -0.802 0.000 1.317 333 K HN -0.210 nan 8.250 nan 0.000 0.441 334 V N 1.941 121.782 119.914 -0.122 0.000 2.508 334 V HA 0.190 4.310 4.120 0.000 0.000 0.281 334 V C 0.803 176.942 176.094 0.075 0.000 1.041 334 V CA -0.107 62.189 62.300 -0.006 0.000 1.016 334 V CB 0.926 32.755 31.823 0.009 0.000 0.984 334 V HN 0.917 nan 8.190 nan 0.000 0.478 335 G N 3.308 112.200 108.800 0.154 0.000 2.557 335 G HA2 0.218 4.178 3.960 0.000 0.000 0.292 335 G HA3 0.218 4.178 3.960 0.000 0.000 0.292 335 G C -0.183 174.831 174.900 0.191 0.000 1.237 335 G CA -0.707 44.534 45.100 0.236 0.000 0.978 335 G HN 0.752 nan 8.290 nan 0.000 0.498 336 N N -0.209 118.617 118.700 0.210 0.000 2.430 336 N HA 0.347 5.087 4.740 0.000 0.000 0.265 336 N C 1.360 176.974 175.510 0.173 0.000 1.100 336 N CA 0.106 53.272 53.050 0.193 0.000 0.961 336 N CB 1.006 39.648 38.487 0.258 0.000 1.075 336 N HN 0.430 nan 8.380 nan 0.000 0.478 337 A N 2.528 125.426 122.820 0.131 0.000 2.125 337 A HA -0.113 4.207 4.320 0.000 0.000 0.219 337 A C 1.979 179.564 177.584 0.001 0.000 1.156 337 A CA 1.144 53.248 52.037 0.111 0.000 0.671 337 A CB -0.308 18.761 19.000 0.114 0.000 0.794 337 A HN 0.700 nan 8.150 nan 0.000 0.459 338 S N -1.115 114.574 115.700 -0.019 0.000 2.447 338 S HA 0.274 4.744 4.470 0.000 0.000 0.233 338 S C 0.926 175.402 174.600 -0.207 0.000 1.006 338 S CA 0.903 59.003 58.200 -0.166 0.000 0.957 338 S CB -0.078 62.972 63.200 -0.250 0.000 0.773 338 S HN 1.339 nan 8.310 nan 0.000 0.507 339 G N -0.089 108.702 108.800 -0.015 0.000 1.834 339 G HA2 0.534 4.494 3.960 0.000 0.000 0.247 339 G HA3 0.534 4.494 3.960 0.000 0.000 0.247 339 G C -1.020 173.993 174.900 0.189 0.000 1.691 339 G CA -0.159 44.956 45.100 0.025 0.000 0.922 339 G HN 0.472 nan 8.290 nan 0.000 0.682 340 A N 0.602 123.525 122.820 0.171 0.000 2.588 340 A HA 1.065 5.385 4.320 0.000 0.000 0.290 340 A C 1.097 178.866 177.584 0.308 0.000 1.136 340 A CA 0.733 52.908 52.037 0.230 0.000 0.681 340 A CB 0.866 20.015 19.000 0.248 0.000 1.282 340 A HN 2.615 nan 8.150 nan 0.000 0.421 341 G N -1.874 107.119 108.800 0.322 0.000 2.253 341 G HA2 -0.218 3.742 3.960 0.000 0.000 0.251 341 G HA3 -0.218 3.742 3.960 0.000 0.000 0.251 341 G C 0.132 175.279 174.900 0.412 0.000 0.998 341 G CA 0.752 46.061 45.100 0.348 0.000 0.621 341 G HN 1.166 nan 8.290 nan 0.000 0.524 342 Y N 1.966 122.367 120.300 0.168 0.000 2.357 342 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 342 Y C 1.094 177.113 175.900 0.198 0.000 1.260 342 Y CA -0.508 57.691 58.100 0.164 0.000 1.425 342 Y CB 1.362 39.907 38.460 0.142 0.000 1.326 342 Y HN 0.728 nan 8.280 nan 0.000 0.580 343 S N -0.078 115.794 115.700 0.287 0.000 2.615 343 S HA 0.670 5.140 4.470 0.000 0.000 0.269 343 S C -1.590 173.132 174.600 0.203 0.000 1.161 343 S CA -0.998 57.373 58.200 0.285 0.000 0.817 343 S CB 1.680 65.089 63.200 0.348 0.000 1.131 343 S HN 0.841 nan 8.310 nan 0.000 0.467 344 C N 1.772 121.187 119.300 0.192 0.000 2.752 344 C HA 0.646 5.106 4.460 0.000 0.000 0.360 344 C C -1.079 173.994 174.990 0.137 0.000 1.081 344 C CA -0.488 58.627 59.018 0.162 0.000 1.272 344 C CB -0.278 27.571 27.740 0.182 0.000 1.754 344 C HN 0.930 nan 8.230 nan 0.000 0.483 345 L N 3.816 125.113 121.223 0.123 0.000 2.375 345 L HA 0.758 5.098 4.340 0.000 0.000 0.268 345 L C 0.316 177.278 176.870 0.153 0.000 1.058 345 L CA 0.039 54.943 54.840 0.107 0.000 0.803 345 L CB 1.780 43.894 42.059 0.092 0.000 1.212 345 L HN 0.695 nan 8.230 nan 0.000 0.451 346 S N 1.039 116.836 115.700 0.163 0.000 2.689 346 S HA 0.401 4.872 4.470 0.000 0.000 0.274 346 S C -1.556 173.115 174.600 0.118 0.000 1.176 346 S CA -0.500 57.806 58.200 0.177 0.000 1.014 346 S CB 0.636 63.980 63.200 0.239 0.000 1.071 346 S HN 0.410 nan 8.310 nan 0.000 0.478 347 Y N 4.347 124.651 120.300 0.008 0.000 2.409 347 Y HA 0.828 5.378 4.550 -0.000 0.000 0.339 347 Y C -0.419 175.461 175.900 -0.032 0.000 1.033 347 Y CA -0.680 57.392 58.100 -0.046 0.000 1.094 347 Y CB 1.371 39.825 38.460 -0.010 0.000 1.210 347 Y HN 0.846 nan 8.280 nan 0.000 0.456 348 R N 4.126 123.972 120.500 -1.090 0.000 2.594 348 R HA 0.374 4.715 4.340 0.000 0.000 0.265 348 R C -2.187 173.602 176.300 -0.852 0.000 1.070 348 R CA -0.885 54.757 56.100 -0.763 0.000 0.909 348 R CB 1.422 31.531 30.300 -0.318 0.000 1.243 348 R HN 0.730 nan 8.270 nan 0.000 0.455 349 K N 3.360 123.468 120.400 -0.488 0.000 2.507 349 K HA 0.388 4.708 4.320 0.000 0.000 0.253 349 K C -1.298 175.227 176.600 -0.124 0.000 0.969 349 K CA -0.720 55.416 56.287 -0.250 0.000 0.908 349 K CB 0.842 33.303 32.500 -0.066 0.000 1.127 349 K HN 0.533 nan 8.250 nan 0.000 0.437 350 N N 3.754 122.392 118.700 -0.104 0.000 2.437 350 N HA 0.098 4.838 4.740 0.000 0.000 0.259 350 N C 0.695 176.184 175.510 -0.034 0.000 0.983 350 N CA -0.115 52.902 53.050 -0.055 0.000 0.937 350 N CB 1.460 39.918 38.487 -0.049 0.000 1.122 350 N HN 0.563 nan 8.380 nan 0.000 0.499 351 V N 2.682 122.585 119.914 -0.018 0.000 0.684 351 V HA -0.415 3.705 4.120 0.000 0.000 0.092 351 V C 0.726 176.817 176.094 -0.005 0.000 0.885 351 V CA 3.017 65.312 62.300 -0.008 0.000 3.119 351 V CB -0.861 30.958 31.823 -0.006 0.000 0.252 351 V HN 0.918 nan 8.190 nan 0.000 0.198 352 D N -0.019 120.378 120.400 -0.005 0.000 2.469 352 D HA 0.183 4.823 4.640 0.000 0.000 0.215 352 D C 0.575 176.871 176.300 -0.005 0.000 1.154 352 D CA 0.487 54.488 54.000 0.001 0.000 0.832 352 D CB 0.063 40.866 40.800 0.006 0.000 1.008 352 D HN 0.797 nan 8.370 nan 0.000 0.506 353 K N 1.118 121.505 120.400 -0.022 0.000 2.234 353 K HA 0.223 4.543 4.320 0.000 0.000 0.277 353 K C -0.642 175.913 176.600 -0.075 0.000 1.038 353 K CA -0.366 55.901 56.287 -0.034 0.000 0.888 353 K CB 0.997 33.478 32.500 -0.030 0.000 1.091 353 K HN -0.088 nan 8.250 nan 0.000 0.467 354 E N 2.412 122.574 120.200 -0.063 0.000 2.175 354 E HA 0.204 4.554 4.350 0.000 0.000 0.278 354 E C -0.919 175.590 176.600 -0.151 0.000 0.969 354 E CA -0.716 55.615 56.400 -0.115 0.000 0.796 354 E CB 1.861 31.596 29.700 0.058 0.000 1.104 354 E HN 0.671 nan 8.360 nan 0.000 0.395 355 T N 0.264 114.622 114.554 -0.327 0.000 2.893 355 T HA 0.591 4.941 4.350 0.000 0.000 0.293 355 T C -0.993 173.437 174.700 -0.451 0.000 1.027 355 T CA -0.915 60.924 62.100 -0.435 0.000 0.988 355 T CB 1.242 69.677 68.868 -0.721 0.000 1.043 355 T HN 0.212 nan 8.240 nan 0.000 0.461 356 L N 3.153 124.173 121.223 -0.339 0.000 2.406 356 L HA 0.681 5.021 4.340 0.000 0.000 0.270 356 L C -2.052 174.745 176.870 -0.123 0.000 0.982 356 L CA -0.720 54.041 54.840 -0.132 0.000 0.843 356 L CB 0.760 42.855 42.059 0.060 0.000 1.225 356 L HN 0.748 nan 8.230 nan 0.000 0.412 357 Y N 3.721 124.013 120.300 -0.014 0.000 2.549 357 Y HA 0.839 5.389 4.550 -0.000 0.000 0.339 357 Y C -0.039 175.751 175.900 -0.182 0.000 1.053 357 Y CA -1.394 56.612 58.100 -0.157 0.000 1.105 357 Y CB 2.080 40.548 38.460 0.013 0.000 1.258 357 Y HN 0.391 nan 8.280 nan 0.000 0.478 358 V N 0.060 119.866 119.914 -0.181 0.000 3.007 358 V HA 0.830 4.950 4.120 0.000 0.000 0.311 358 V C -1.112 174.924 176.094 -0.096 0.000 1.120 358 V CA -1.016 61.187 62.300 -0.161 0.000 0.980 358 V CB 1.800 33.351 31.823 -0.454 0.000 1.033 358 V HN 0.511 nan 8.190 nan 0.000 0.429 359 V N 3.656 123.607 119.914 0.061 0.000 2.709 359 V HA 0.884 5.004 4.120 0.000 0.000 0.308 359 V C -1.370 174.802 176.094 0.130 0.000 1.062 359 V CA -0.352 61.956 62.300 0.013 0.000 0.901 359 V CB 2.018 33.865 31.823 0.040 0.000 1.003 359 V HN 1.141 nan 8.190 nan 0.000 0.425 360 Y N 1.674 121.986 120.300 0.020 0.000 2.670 360 Y HA 0.666 5.216 4.550 -0.000 0.000 0.334 360 Y C -0.642 175.237 175.900 -0.034 0.000 1.185 360 Y CA -1.419 56.718 58.100 0.061 0.000 1.053 360 Y CB 1.058 39.620 38.460 0.170 0.000 1.298 360 Y HN 0.539 nan 8.280 nan 0.000 0.459 361 E N 1.145 121.428 120.200 0.137 0.000 2.289 361 E HA 0.588 4.938 4.350 0.000 0.000 0.278 361 E C -0.951 175.602 176.600 -0.077 0.000 1.032 361 E CA -0.409 56.001 56.400 0.018 0.000 0.854 361 E CB 1.149 30.918 29.700 0.115 0.000 1.046 361 E HN 0.725 nan 8.360 nan 0.000 0.409 362 A N 4.212 126.922 122.820 -0.184 0.000 2.745 362 A HA 0.284 4.604 4.320 0.000 0.000 0.301 362 A C -0.062 177.494 177.584 -0.046 0.000 1.188 362 A CA -0.733 51.181 52.037 -0.205 0.000 0.746 362 A CB 0.188 18.991 19.000 -0.330 0.000 1.207 362 A HN 0.681 nan 8.150 nan 0.000 0.432 363 N N 1.205 119.936 118.700 0.051 0.000 2.705 363 N HA -0.189 4.551 4.740 0.000 0.000 0.255 363 N C 1.143 176.533 175.510 -0.199 0.000 1.008 363 N CA 2.457 55.525 53.050 0.029 0.000 0.742 363 N CB -1.026 37.523 38.487 0.104 0.000 0.906 363 N HN 2.262 nan 8.380 nan 0.000 0.541 364 G N -2.596 105.872 108.800 -0.554 0.000 2.241 364 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 364 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 364 G C 0.250 174.875 174.900 -0.458 0.000 0.998 364 G CA 0.486 44.863 45.100 -1.205 0.000 0.621 364 G HN 0.740 nan 8.290 nan 0.000 0.519 365 S N 0.263 115.826 115.700 -0.228 0.000 2.718 365 S HA 0.810 5.280 4.470 0.000 0.000 0.300 365 S C -0.142 174.348 174.600 -0.183 0.000 1.117 365 S CA -0.604 57.517 58.200 -0.132 0.000 1.002 365 S CB 1.413 64.533 63.200 -0.133 0.000 1.092 365 S HN 0.300 nan 8.310 nan 0.000 0.542 366 I N 2.214 122.646 120.570 -0.231 0.000 2.362 366 I HA 0.415 4.585 4.170 0.000 0.000 0.289 366 I C 0.209 176.055 176.117 -0.452 0.000 0.994 366 I CA -0.309 60.817 61.300 -0.290 0.000 1.158 366 I CB 1.128 39.037 38.000 -0.153 0.000 1.315 366 I HN 0.652 nan 8.210 nan 0.000 0.451 367 E N 4.682 124.485 120.200 -0.661 0.000 2.222 367 E HA 0.511 4.861 4.350 0.000 0.000 0.267 367 E C -1.469 174.754 176.600 -0.629 0.000 0.963 367 E CA -0.673 55.327 56.400 -0.667 0.000 0.837 367 E CB 2.860 32.125 29.700 -0.725 0.000 1.183 367 E HN 0.380 nan 8.360 nan 0.000 0.403 368 F N 1.096 120.809 119.950 -0.396 0.000 2.532 368 F HA 0.380 4.907 4.527 -0.000 0.000 0.321 368 F C -1.033 174.779 175.800 0.020 0.000 1.089 368 F CA -0.319 57.581 58.000 -0.167 0.000 0.926 368 F CB 1.503 40.467 39.000 -0.059 0.000 1.168 368 F HN 0.278 nan 8.300 nan 0.000 0.459 369 Q N 3.539 122.904 119.800 -0.726 0.000 2.345 369 Q HA 0.201 4.541 4.340 0.000 0.000 0.275 369 Q C -2.003 173.561 176.000 -0.728 0.000 1.063 369 Q CA -1.051 54.477 55.803 -0.458 0.000 0.819 369 Q CB 2.439 31.119 28.738 -0.097 0.000 1.356 369 Q HN 0.617 nan 8.270 nan 0.000 0.418 370 D N 2.729 122.941 120.400 -0.313 0.000 2.347 370 D HA 0.203 4.843 4.640 0.000 0.000 0.235 370 D C -0.081 176.215 176.300 -0.007 0.000 1.149 370 D CA -0.095 53.894 54.000 -0.019 0.000 0.850 370 D CB 0.836 41.748 40.800 0.186 0.000 1.061 370 D HN 0.522 nan 8.370 nan 0.000 0.487 371 L N 2.837 124.061 121.223 0.002 0.000 2.700 371 L HA 0.094 4.434 4.340 0.000 0.000 0.234 371 L C 1.869 178.749 176.870 0.016 0.000 1.156 371 L CA -0.183 54.676 54.840 0.032 0.000 0.946 371 L CB 0.063 42.151 42.059 0.049 0.000 1.216 371 L HN 0.255 nan 8.230 nan 0.000 0.493 372 S N 1.007 116.708 115.700 0.001 0.000 2.420 372 S HA -0.211 4.259 4.470 0.000 0.000 0.237 372 S C 2.041 176.615 174.600 -0.044 0.000 1.023 372 S CA 1.519 59.715 58.200 -0.008 0.000 0.991 372 S CB -0.260 62.939 63.200 -0.002 0.000 0.792 372 S HN 0.595 nan 8.310 nan 0.000 0.488 373 R N 0.948 121.362 120.500 -0.144 0.000 2.241 373 R HA -0.054 4.286 4.340 0.000 0.000 0.224 373 R C 1.244 177.417 176.300 -0.211 0.000 1.101 373 R CA 1.676 57.657 56.100 -0.198 0.000 0.995 373 R CB -0.690 29.447 30.300 -0.271 0.000 0.870 373 R HN 0.502 nan 8.270 nan 0.000 0.463 374 H N 0.238 119.310 119.070 0.003 0.000 2.551 374 H HA 0.166 4.722 4.556 0.000 0.000 0.266 374 H C 1.784 177.111 175.328 -0.002 0.000 0.977 374 H CA 0.349 56.392 56.048 -0.007 0.000 1.163 374 H CB 0.237 29.987 29.762 -0.020 0.000 1.381 374 H HN 0.057 nan 8.280 nan 0.000 0.581 375 L N 0.790 122.069 121.223 0.094 0.000 2.043 375 L HA -0.149 4.191 4.340 0.000 0.000 0.212 375 L C -0.537 176.370 176.870 0.061 0.000 1.075 375 L CA 1.316 56.201 54.840 0.076 0.000 0.752 375 L CB -1.054 41.056 42.059 0.086 0.000 0.891 375 L HN 0.274 nan 8.230 nan 0.000 0.432 376 P HA -0.133 nan 4.420 nan 0.000 0.216 376 P C 1.866 179.198 177.300 0.055 0.000 1.150 376 P CA 1.143 64.273 63.100 0.049 0.000 0.837 376 P CB 0.083 31.806 31.700 0.039 0.000 0.786 377 V N -0.590 119.358 119.914 0.057 0.000 2.358 377 V HA -0.205 3.915 4.120 0.000 0.000 0.246 377 V C 2.327 178.438 176.094 0.029 0.000 1.047 377 V CA 1.533 63.858 62.300 0.041 0.000 1.035 377 V CB -1.088 30.753 31.823 0.029 0.000 0.658 377 V HN 0.048 nan 8.190 nan 0.000 0.452 378 I N -0.088 120.498 120.570 0.025 0.000 2.179 378 I HA -0.252 3.918 4.170 0.000 0.000 0.242 378 I C 2.459 178.623 176.117 0.079 0.000 1.088 378 I CA 1.671 62.983 61.300 0.021 0.000 1.357 378 I CB -0.438 37.570 38.000 0.012 0.000 1.051 378 I HN 0.231 nan 8.210 nan 0.000 0.409 379 K N 0.652 121.089 120.400 0.061 0.000 2.360 379 K HA -0.111 4.209 4.320 0.000 0.000 0.201 379 K C 2.013 178.672 176.600 0.097 0.000 1.046 379 K CA 1.517 57.843 56.287 0.065 0.000 0.945 379 K CB -0.149 32.376 32.500 0.042 0.000 0.750 379 K HN 0.410 nan 8.250 nan 0.000 0.464 380 S N -0.603 115.169 115.700 0.119 0.000 2.528 380 S HA -0.040 4.430 4.470 0.000 0.000 0.219 380 S C 0.656 175.375 174.600 0.199 0.000 0.985 380 S CA -0.145 58.132 58.200 0.129 0.000 0.914 380 S CB -0.094 63.174 63.200 0.114 0.000 0.776 380 S HN 0.186 nan 8.310 nan 0.000 0.526 381 Y N 5.242 125.570 120.300 0.046 0.000 2.724 381 Y HA 0.365 4.915 4.550 -0.000 0.000 0.354 381 Y C 0.500 176.464 175.900 0.106 0.000 1.270 381 Y CA -1.497 56.640 58.100 0.061 0.000 1.902 381 Y CB -1.003 37.487 38.460 0.050 0.000 1.981 381 Y HN 0.568 nan 8.280 nan 0.000 0.428 382 N N 0.000 118.738 118.700 0.063 0.000 1.763 382 N HA 0.000 4.740 4.740 0.000 0.000 0.220 382 N CA 0.000 53.119 53.050 0.114 0.000 0.885 382 N CB 0.000 38.577 38.487 0.149 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667