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 1huz_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML VELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVTGIGPS DATA SEQUENCE AARKLVDEGI KTLEDLRKNE DKLNHHQRIG LKYFEDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKL DPEYIATVCG SFRRGAESSG DMDVLLTHPN FTSESSKQPK DATA SEQUENCE LLHRVVEQLQ KVRFITDTLS KGETKFMGVC QLPSENDENE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEQDI FDYIQWRYRE PKDRS 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.725 174.700 0.042 0.000 1.109 10 T CA 0.000 62.120 62.100 0.033 0.000 1.349 10 T CB 0.000 68.889 68.868 0.035 0.000 0.612 11 L N 4.734 125.988 121.223 0.052 0.000 2.425 11 L HA 0.617 4.954 4.340 -0.006 0.000 0.215 11 L C 0.827 177.753 176.870 0.093 0.000 1.065 11 L CA 1.349 56.229 54.840 0.067 0.000 0.842 11 L CB 0.010 42.106 42.059 0.063 0.000 1.033 11 L HN 0.763 nan 8.230 nan 0.000 0.474 12 N N -1.094 117.665 118.700 0.098 0.000 2.599 12 N HA 0.261 4.997 4.740 -0.006 0.000 0.309 12 N C 1.220 176.779 175.510 0.082 0.000 1.743 12 N CA 0.425 53.540 53.050 0.109 0.000 0.918 12 N CB 0.700 39.260 38.487 0.122 0.000 1.339 12 N HN 0.162 nan 8.380 nan 0.000 0.493 13 G N 0.671 109.514 108.800 0.072 0.000 2.476 13 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.218 13 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.218 13 G C 1.548 176.468 174.900 0.033 0.000 1.164 13 G CA 1.077 46.206 45.100 0.049 0.000 0.768 13 G HN 0.443 nan 8.290 nan 0.000 0.560 14 G N 0.685 109.540 108.800 0.092 0.000 2.450 14 G HA2 -0.158 3.798 3.960 -0.006 0.000 0.220 14 G HA3 -0.158 3.798 3.960 -0.006 0.000 0.220 14 G C 1.759 176.514 174.900 -0.240 0.000 1.130 14 G CA 0.840 45.987 45.100 0.078 0.000 0.760 14 G HN 0.473 nan 8.290 nan 0.000 0.557 15 I N 1.261 121.776 120.570 -0.093 0.000 2.333 15 I HA -0.105 4.061 4.170 -0.006 0.000 0.246 15 I C 3.202 179.217 176.117 -0.169 0.000 1.106 15 I CA 1.545 62.726 61.300 -0.198 0.000 1.411 15 I CB -0.354 37.650 38.000 0.008 0.000 1.082 15 I HN 0.299 nan 8.210 nan 0.000 0.420 16 T N -1.784 112.721 114.554 -0.081 0.000 2.674 16 T HA -0.189 4.157 4.350 -0.006 0.000 0.265 16 T C 1.628 176.273 174.700 -0.091 0.000 1.039 16 T CA 1.421 63.486 62.100 -0.059 0.000 1.150 16 T CB -0.566 68.292 68.868 -0.016 0.000 0.864 16 T HN 0.144 nan 8.240 nan 0.000 0.427 17 D N 1.026 121.369 120.400 -0.096 0.000 2.149 17 D HA -0.135 4.501 4.640 -0.006 0.000 0.194 17 D C 1.992 178.197 176.300 -0.158 0.000 1.001 17 D CA 1.406 55.347 54.000 -0.099 0.000 0.849 17 D CB -0.465 40.288 40.800 -0.079 0.000 0.939 17 D HN 0.462 nan 8.370 nan 0.000 0.449 18 M N 0.055 119.497 119.600 -0.264 0.000 2.086 18 M HA -0.151 4.325 4.480 -0.006 0.000 0.261 18 M C 1.953 178.084 176.300 -0.280 0.000 1.067 18 M CA 1.328 56.432 55.300 -0.326 0.000 1.116 18 M CB -0.008 32.262 32.600 -0.550 0.000 1.348 18 M HN -0.019 nan 8.290 nan 0.000 0.407 19 L N -0.551 120.537 121.223 -0.225 0.000 2.141 19 L HA -0.136 4.201 4.340 -0.006 0.000 0.209 19 L C 2.336 179.090 176.870 -0.194 0.000 1.094 19 L CA 0.545 55.260 54.840 -0.209 0.000 0.763 19 L CB -0.713 41.342 42.059 -0.007 0.000 0.908 19 L HN 0.204 nan 8.230 nan 0.000 0.437 20 V N 0.013 119.858 119.914 -0.115 0.000 2.453 20 V HA -0.242 3.875 4.120 -0.006 0.000 0.247 20 V C 2.471 178.535 176.094 -0.049 0.000 1.048 20 V CA 1.736 64.002 62.300 -0.057 0.000 1.049 20 V CB -0.226 31.579 31.823 -0.030 0.000 0.672 20 V HN 0.470 nan 8.190 nan 0.000 0.457 21 E N 0.028 120.174 120.200 -0.090 0.000 2.077 21 E HA -0.196 4.151 4.350 -0.006 0.000 0.193 21 E C 2.196 178.755 176.600 -0.068 0.000 0.989 21 E CA 1.176 57.539 56.400 -0.061 0.000 0.800 21 E CB -0.099 29.549 29.700 -0.086 0.000 0.746 21 E HN 0.544 nan 8.360 nan 0.000 0.452 22 L N 0.150 121.237 121.223 -0.228 0.000 2.201 22 L HA -0.096 4.241 4.340 -0.006 0.000 0.212 22 L C 2.490 179.277 176.870 -0.138 0.000 1.105 22 L CA 0.775 55.416 54.840 -0.333 0.000 0.775 22 L CB -0.278 41.230 42.059 -0.917 0.000 0.913 22 L HN 0.223 nan 8.230 nan 0.000 0.440 23 A N 0.243 123.014 122.820 -0.082 0.000 1.873 23 A HA -0.182 4.135 4.320 -0.006 0.000 0.215 23 A C 2.022 179.835 177.584 0.381 0.000 1.186 23 A CA 1.618 53.784 52.037 0.215 0.000 0.616 23 A CB -0.469 18.586 19.000 0.092 0.000 0.823 23 A HN 0.397 nan 8.150 nan 0.000 0.442 24 N N -0.661 118.189 118.700 0.250 0.000 2.166 24 N HA -0.158 4.579 4.740 -0.006 0.000 0.186 24 N C 1.399 176.999 175.510 0.151 0.000 1.019 24 N CA 1.592 54.758 53.050 0.194 0.000 0.856 24 N CB -0.673 37.893 38.487 0.132 0.000 0.993 24 N HN 0.577 nan 8.380 nan 0.000 0.426 25 F N 2.190 122.167 119.950 0.044 0.000 2.216 25 F HA -0.074 4.450 4.527 -0.006 0.000 0.300 25 F C 1.915 177.746 175.800 0.052 0.000 1.085 25 F CA 1.176 59.193 58.000 0.029 0.000 1.326 25 F CB 0.139 39.140 39.000 0.001 0.000 1.027 25 F HN -0.078 nan 8.300 nan 0.000 0.497 26 E N 0.455 120.683 120.200 0.047 0.000 2.299 26 E HA -0.124 4.222 4.350 -0.006 0.000 0.193 26 E C 1.971 178.522 176.600 -0.081 0.000 0.998 26 E CA 0.531 56.922 56.400 -0.016 0.000 0.851 26 E CB -0.197 29.674 29.700 0.285 0.000 0.795 26 E HN 0.505 nan 8.360 nan 0.000 0.492 27 K N 0.832 121.188 120.400 -0.074 0.000 2.056 27 K HA -0.029 4.288 4.320 -0.006 0.000 0.205 27 K C 1.618 178.091 176.600 -0.213 0.000 1.035 27 K CA 0.663 56.810 56.287 -0.233 0.000 0.955 27 K CB 0.146 32.374 32.500 -0.455 0.000 0.769 27 K HN -0.072 nan 8.250 nan 0.000 0.447 28 N N 0.486 119.083 118.700 -0.171 0.000 2.244 28 N HA -0.102 4.635 4.740 -0.006 0.000 0.183 28 N C 1.712 177.118 175.510 -0.173 0.000 1.016 28 N CA 1.080 54.045 53.050 -0.142 0.000 0.866 28 N CB 0.073 38.517 38.487 -0.073 0.000 0.980 28 N HN 0.074 nan 8.380 nan 0.000 0.430 29 V N -0.206 119.527 119.914 -0.303 0.000 2.721 29 V HA 0.041 4.158 4.120 -0.006 0.000 0.236 29 V C 1.905 177.777 176.094 -0.371 0.000 1.116 29 V CA 1.235 63.320 62.300 -0.358 0.000 1.148 29 V CB -0.406 31.114 31.823 -0.506 0.000 0.886 29 V HN 0.270 nan 8.190 nan 0.000 0.490 30 S N -0.702 114.686 115.700 -0.520 0.000 2.558 30 S HA -0.006 4.461 4.470 -0.006 0.000 0.217 30 S C 0.958 175.455 174.600 -0.172 0.000 0.975 30 S CA 0.310 58.335 58.200 -0.292 0.000 0.912 30 S CB -0.158 62.898 63.200 -0.241 0.000 0.776 30 S HN 0.590 nan 8.310 nan 0.000 0.526 31 Q N -0.022 119.666 119.800 -0.186 0.000 2.481 31 Q HA -0.192 4.144 4.340 -0.006 0.000 0.272 31 Q C 0.006 175.941 176.000 -0.108 0.000 1.157 31 Q CA 0.516 56.233 55.803 -0.142 0.000 0.935 31 Q CB -2.050 26.617 28.738 -0.119 0.000 1.338 31 Q HN 0.787 nan 8.270 nan 0.000 0.494 32 A N 0.457 123.231 122.820 -0.076 0.000 2.650 32 A HA 0.378 4.694 4.320 -0.006 0.000 0.320 32 A C 0.822 178.395 177.584 -0.018 0.000 1.466 32 A CA -0.246 51.772 52.037 -0.031 0.000 1.099 32 A CB 0.097 19.117 19.000 0.033 0.000 1.136 32 A HN 0.405 nan 8.150 nan 0.000 0.532 33 I N 1.914 122.404 120.570 -0.134 0.000 2.264 33 I HA -0.225 3.941 4.170 -0.006 0.000 0.248 33 I C 2.005 178.092 176.117 -0.050 0.000 1.111 33 I CA 1.870 63.092 61.300 -0.130 0.000 1.382 33 I CB -0.242 37.592 38.000 -0.277 0.000 1.060 33 I HN 0.737 nan 8.210 nan 0.000 0.418 34 H N 0.754 119.874 119.070 0.084 0.000 2.389 34 H HA -0.046 4.507 4.556 -0.006 0.000 0.299 34 H C 2.177 177.521 175.328 0.027 0.000 1.081 34 H CA 1.210 57.286 56.048 0.048 0.000 1.345 34 H CB -0.286 29.486 29.762 0.016 0.000 1.393 34 H HN 0.396 nan 8.280 nan 0.000 0.520 35 K N 0.296 120.784 120.400 0.146 0.000 2.025 35 K HA -0.152 4.165 4.320 -0.006 0.000 0.207 35 K C 2.192 178.864 176.600 0.120 0.000 1.049 35 K CA 0.968 57.291 56.287 0.060 0.000 0.933 35 K CB -0.378 32.202 32.500 0.134 0.000 0.714 35 K HN 0.227 nan 8.250 nan 0.000 0.438 36 Y N 2.946 123.314 120.300 0.114 0.000 2.114 36 Y HA -0.303 4.244 4.550 -0.006 0.000 0.282 36 Y C 1.816 177.782 175.900 0.111 0.000 1.165 36 Y CA 1.655 59.840 58.100 0.141 0.000 1.148 36 Y CB -0.382 38.111 38.460 0.056 0.000 0.972 36 Y HN 0.083 nan 8.280 nan 0.000 0.504 37 N N 0.587 119.252 118.700 -0.058 0.000 2.084 37 N HA -0.174 4.563 4.740 -0.006 0.000 0.190 37 N C 2.081 177.509 175.510 -0.137 0.000 1.030 37 N CA 1.642 54.611 53.050 -0.136 0.000 0.849 37 N CB -0.998 37.523 38.487 0.056 0.000 1.012 37 N HN 0.547 nan 8.380 nan 0.000 0.423 38 A N 0.626 123.386 122.820 -0.101 0.000 1.859 38 A HA -0.199 4.118 4.320 -0.006 0.000 0.217 38 A C 2.076 179.570 177.584 -0.151 0.000 1.198 38 A CA 1.434 53.379 52.037 -0.153 0.000 0.629 38 A CB -1.395 17.459 19.000 -0.244 0.000 0.830 38 A HN 0.430 nan 8.150 nan 0.000 0.446 39 Y N -0.473 119.777 120.300 -0.085 0.000 2.193 39 Y HA -0.266 4.280 4.550 -0.006 0.000 0.285 39 Y C 2.856 178.674 175.900 -0.137 0.000 1.166 39 Y CA 1.345 59.390 58.100 -0.092 0.000 1.181 39 Y CB -0.059 38.363 38.460 -0.063 0.000 0.976 39 Y HN 0.191 nan 8.280 nan 0.000 0.520 40 R N 0.396 120.846 120.500 -0.083 0.000 2.062 40 R HA -0.120 4.216 4.340 -0.006 0.000 0.229 40 R C 2.179 178.429 176.300 -0.084 0.000 1.128 40 R CA 1.202 57.208 56.100 -0.156 0.000 0.960 40 R CB -0.644 29.433 30.300 -0.372 0.000 0.855 40 R HN 0.338 nan 8.270 nan 0.000 0.432 41 K N 0.700 121.051 120.400 -0.082 0.000 2.026 41 K HA -0.087 4.229 4.320 -0.006 0.000 0.208 41 K C 2.010 178.595 176.600 -0.026 0.000 1.048 41 K CA 1.526 57.785 56.287 -0.047 0.000 0.929 41 K CB -0.105 32.367 32.500 -0.047 0.000 0.713 41 K HN 0.091 nan 8.250 nan 0.000 0.439 42 A N 1.157 123.962 122.820 -0.024 0.000 1.883 42 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 42 A C 2.371 179.958 177.584 0.005 0.000 1.186 42 A CA 2.046 54.078 52.037 -0.008 0.000 0.624 42 A CB -0.941 18.062 19.000 0.005 0.000 0.822 42 A HN 0.528 nan 8.150 nan 0.000 0.444 43 A N -0.670 122.157 122.820 0.012 0.000 1.883 43 A HA -0.143 4.173 4.320 -0.006 0.000 0.217 43 A C 2.531 180.121 177.584 0.010 0.000 1.186 43 A CA 2.390 54.432 52.037 0.008 0.000 0.624 43 A CB -1.106 17.893 19.000 -0.001 0.000 0.822 43 A HN 0.703 nan 8.150 nan 0.000 0.444 44 S N -0.837 114.866 115.700 0.005 0.000 2.382 44 S HA -0.124 4.342 4.470 -0.006 0.000 0.228 44 S C 1.895 176.512 174.600 0.028 0.000 1.027 44 S CA 1.679 59.889 58.200 0.016 0.000 0.991 44 S CB -0.489 62.717 63.200 0.009 0.000 0.823 44 S HN 0.272 nan 8.310 nan 0.000 0.469 45 V N 1.584 121.511 119.914 0.022 0.000 2.358 45 V HA -0.065 4.051 4.120 -0.006 0.000 0.246 45 V C 2.261 178.385 176.094 0.050 0.000 1.047 45 V CA 1.835 64.155 62.300 0.033 0.000 1.035 45 V CB -0.495 31.336 31.823 0.013 0.000 0.658 45 V HN 0.530 nan 8.190 nan 0.000 0.452 46 I N 0.333 120.920 120.570 0.028 0.000 2.394 46 I HA -0.178 3.988 4.170 -0.006 0.000 0.251 46 I C 2.449 178.624 176.117 0.097 0.000 1.136 46 I CA 1.282 62.605 61.300 0.037 0.000 1.425 46 I CB -0.417 37.582 38.000 -0.000 0.000 1.079 46 I HN 0.281 nan 8.210 nan 0.000 0.425 47 A N 0.440 123.302 122.820 0.070 0.000 2.119 47 A HA -0.099 4.217 4.320 -0.006 0.000 0.217 47 A C 2.095 179.722 177.584 0.072 0.000 1.153 47 A CA 1.049 53.126 52.037 0.067 0.000 0.692 47 A CB -0.240 18.786 19.000 0.043 0.000 0.799 47 A HN 0.346 nan 8.150 nan 0.000 0.458 48 K N -1.850 118.601 120.400 0.085 0.000 2.367 48 K HA 0.109 4.425 4.320 -0.006 0.000 0.194 48 K C -0.217 176.435 176.600 0.087 0.000 1.027 48 K CA -0.322 56.007 56.287 0.070 0.000 1.075 48 K CB 0.143 32.682 32.500 0.065 0.000 0.845 48 K HN 0.483 nan 8.250 nan 0.000 0.529 49 Y N 3.791 124.081 120.300 -0.016 0.000 2.442 49 Y HA 0.035 4.582 4.550 -0.006 0.000 0.330 49 Y C -1.656 174.187 175.900 -0.096 0.000 1.129 49 Y CA -2.261 55.818 58.100 -0.035 0.000 1.365 49 Y CB 0.876 39.341 38.460 0.009 0.000 1.233 49 Y HN -0.035 nan 8.280 nan 0.000 0.529 50 P HA 0.004 nan 4.420 nan 0.000 0.249 50 P C -0.666 176.173 177.300 -0.769 0.000 1.229 50 P CA 0.942 63.653 63.100 -0.648 0.000 0.788 50 P CB 0.414 31.743 31.700 -0.618 0.000 1.072 51 H N -0.216 118.515 119.070 -0.565 0.000 2.651 51 H HA 0.352 4.905 4.556 -0.006 0.000 0.353 51 H C -0.069 175.318 175.328 0.098 0.000 1.178 51 H CA -0.853 55.067 56.048 -0.214 0.000 1.224 51 H CB 1.763 31.393 29.762 -0.220 0.000 1.702 51 H HN -0.127 nan 8.280 nan 0.000 0.550 52 K N 2.293 122.834 120.400 0.235 0.000 2.316 52 K HA 0.212 4.529 4.320 -0.006 0.000 0.289 52 K C -0.071 176.673 176.600 0.240 0.000 1.070 52 K CA -0.365 56.045 56.287 0.206 0.000 0.928 52 K CB 0.073 32.648 32.500 0.126 0.000 1.039 52 K HN 0.423 nan 8.250 nan 0.000 0.480 53 I N 5.402 126.118 120.570 0.244 0.000 2.668 53 I HA -0.070 4.096 4.170 -0.006 0.000 0.285 53 I C 1.061 177.245 176.117 0.112 0.000 1.168 53 I CA 0.570 61.972 61.300 0.170 0.000 1.424 53 I CB 0.539 38.591 38.000 0.086 0.000 1.377 53 I HN 0.633 nan 8.210 nan 0.000 0.560 54 K N 3.967 124.418 120.400 0.085 0.000 2.402 54 K HA 0.163 4.479 4.320 -0.006 0.000 0.204 54 K C 0.072 176.694 176.600 0.037 0.000 1.056 54 K CA 0.097 56.417 56.287 0.055 0.000 1.069 54 K CB 0.731 33.259 32.500 0.046 0.000 0.888 54 K HN 0.785 nan 8.250 nan 0.000 0.546 55 S N -2.196 113.526 115.700 0.036 0.000 2.588 55 S HA 0.395 4.861 4.470 -0.006 0.000 0.269 55 S C 0.689 175.303 174.600 0.023 0.000 1.157 55 S CA -0.516 57.700 58.200 0.026 0.000 0.824 55 S CB 1.385 64.596 63.200 0.018 0.000 1.126 55 S HN 0.033 nan 8.310 nan 0.000 0.464 56 G N 0.239 109.053 108.800 0.023 0.000 2.551 56 G HA2 0.302 4.259 3.960 -0.006 0.000 0.216 56 G HA3 0.302 4.259 3.960 -0.006 0.000 0.216 56 G C 1.343 176.244 174.900 0.001 0.000 1.137 56 G CA 0.669 45.780 45.100 0.018 0.000 0.798 56 G HN 1.221 nan 8.290 nan 0.000 0.536 57 A N 0.980 123.802 122.820 0.004 0.000 1.898 57 A HA -0.011 4.306 4.320 -0.006 0.000 0.216 57 A C 2.094 179.673 177.584 -0.008 0.000 1.181 57 A CA 1.931 53.967 52.037 -0.000 0.000 0.620 57 A CB -0.362 18.641 19.000 0.005 0.000 0.819 57 A HN 0.466 nan 8.150 nan 0.000 0.442 58 E N -0.014 120.181 120.200 -0.008 0.000 2.047 58 E HA -0.086 4.261 4.350 -0.006 0.000 0.191 58 E C 2.136 178.690 176.600 -0.077 0.000 0.987 58 E CA 1.010 57.401 56.400 -0.015 0.000 0.799 58 E CB -0.305 29.401 29.700 0.011 0.000 0.752 58 E HN 0.472 nan 8.360 nan 0.000 0.449 59 A N 1.584 124.345 122.820 -0.098 0.000 1.940 59 A HA -0.238 4.079 4.320 -0.006 0.000 0.219 59 A C 2.136 179.657 177.584 -0.105 0.000 1.176 59 A CA 1.855 53.802 52.037 -0.150 0.000 0.631 59 A CB -0.581 18.366 19.000 -0.089 0.000 0.814 59 A HN 0.258 nan 8.150 nan 0.000 0.446 60 K N -0.083 120.283 120.400 -0.057 0.000 2.360 60 K HA -0.118 4.198 4.320 -0.006 0.000 0.201 60 K C 1.736 178.315 176.600 -0.035 0.000 1.046 60 K CA 1.275 57.539 56.287 -0.038 0.000 0.945 60 K CB -0.094 32.393 32.500 -0.021 0.000 0.750 60 K HN 0.463 nan 8.250 nan 0.000 0.464 61 K N 0.077 120.454 120.400 -0.038 0.000 2.211 61 K HA -0.073 4.244 4.320 -0.006 0.000 0.203 61 K C 0.345 176.936 176.600 -0.015 0.000 1.050 61 K CA 0.270 56.548 56.287 -0.015 0.000 0.945 61 K CB -0.006 32.497 32.500 0.006 0.000 0.732 61 K HN 0.048 nan 8.250 nan 0.000 0.451 62 L N 2.295 123.489 121.223 -0.049 0.000 2.467 62 L HA 0.079 4.416 4.340 -0.006 0.000 0.270 62 L C -2.039 174.816 176.870 -0.025 0.000 1.205 62 L CA -2.144 52.672 54.840 -0.039 0.000 0.828 62 L CB -0.187 41.811 42.059 -0.101 0.000 1.101 62 L HN 0.020 nan 8.230 nan 0.000 0.479 63 P HA 0.248 nan 4.420 nan 0.000 0.280 63 P C 0.509 177.798 177.300 -0.019 0.000 1.244 63 P CA 0.258 63.352 63.100 -0.010 0.000 0.784 63 P CB 1.355 33.056 31.700 0.002 0.000 0.913 64 G N 1.857 110.641 108.800 -0.028 0.000 2.258 64 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.233 64 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.233 64 G C -0.103 174.767 174.900 -0.050 0.000 1.006 64 G CA 0.121 45.198 45.100 -0.038 0.000 0.620 64 G HN 0.752 nan 8.290 nan 0.000 0.511 65 V N 1.174 121.061 119.914 -0.045 0.000 2.347 65 V HA 0.889 5.005 4.120 -0.006 0.000 0.280 65 V C 0.599 176.667 176.094 -0.042 0.000 1.021 65 V CA 0.904 63.176 62.300 -0.047 0.000 0.847 65 V CB 0.987 32.784 31.823 -0.044 0.000 0.990 65 V HN 1.239 nan 8.190 nan 0.000 0.444 66 G N 3.581 112.354 108.800 -0.046 0.000 2.990 66 G HA2 0.343 4.299 3.960 -0.006 0.000 0.208 66 G HA3 0.343 4.299 3.960 -0.006 0.000 0.208 66 G C 0.785 175.669 174.900 -0.026 0.000 1.334 66 G CA 0.356 45.435 45.100 -0.036 0.000 1.024 66 G HN 1.006 nan 8.290 nan 0.000 0.574 67 T N -0.492 114.050 114.554 -0.021 0.000 2.708 67 T HA -0.107 4.240 4.350 -0.006 0.000 0.266 67 T C 2.102 176.802 174.700 0.000 0.000 1.037 67 T CA 1.950 64.045 62.100 -0.008 0.000 1.146 67 T CB -0.293 68.571 68.868 -0.005 0.000 0.865 67 T HN 0.236 nan 8.240 nan 0.000 0.435 68 K N 0.657 121.052 120.400 -0.008 0.000 2.148 68 K HA 0.118 4.434 4.320 -0.006 0.000 0.204 68 K C 2.269 178.890 176.600 0.034 0.000 1.050 68 K CA 1.052 57.345 56.287 0.010 0.000 0.942 68 K CB -0.446 32.050 32.500 -0.007 0.000 0.724 68 K HN 0.526 nan 8.250 nan 0.000 0.446 69 I N 0.488 121.063 120.570 0.008 0.000 2.500 69 I HA -0.141 4.026 4.170 -0.006 0.000 0.252 69 I C 2.337 178.486 176.117 0.054 0.000 1.142 69 I CA 0.585 61.919 61.300 0.056 0.000 1.451 69 I CB -0.240 37.771 38.000 0.018 0.000 1.093 69 I HN -0.016 nan 8.210 nan 0.000 0.430 70 A N 0.715 123.550 122.820 0.026 0.000 1.897 70 A HA -0.174 4.142 4.320 -0.006 0.000 0.215 70 A C 2.178 179.786 177.584 0.040 0.000 1.181 70 A CA 1.322 53.374 52.037 0.025 0.000 0.620 70 A CB -0.460 18.545 19.000 0.008 0.000 0.821 70 A HN 0.362 nan 8.150 nan 0.000 0.443 71 E N 0.152 120.376 120.200 0.039 0.000 2.070 71 E HA -0.230 4.116 4.350 -0.006 0.000 0.197 71 E C 2.062 178.699 176.600 0.062 0.000 1.004 71 E CA 1.673 58.099 56.400 0.044 0.000 0.805 71 E CB -0.170 29.554 29.700 0.040 0.000 0.744 71 E HN 0.569 nan 8.360 nan 0.000 0.451 72 K N 0.391 120.837 120.400 0.076 0.000 2.057 72 K HA -0.131 4.186 4.320 -0.006 0.000 0.207 72 K C 2.221 178.891 176.600 0.116 0.000 1.049 72 K CA 1.080 57.421 56.287 0.090 0.000 0.931 72 K CB -0.209 32.348 32.500 0.096 0.000 0.714 72 K HN 0.171 nan 8.250 nan 0.000 0.440 73 I N 1.502 122.136 120.570 0.106 0.000 2.361 73 I HA -0.274 3.893 4.170 -0.006 0.000 0.251 73 I C 1.951 178.161 176.117 0.156 0.000 1.133 73 I CA 1.084 62.470 61.300 0.143 0.000 1.413 73 I CB -0.253 37.802 38.000 0.091 0.000 1.073 73 I HN 0.180 nan 8.210 nan 0.000 0.424 74 D N 0.637 121.095 120.400 0.096 0.000 2.078 74 D HA -0.246 4.390 4.640 -0.006 0.000 0.193 74 D C 1.987 178.328 176.300 0.068 0.000 0.990 74 D CA 1.582 55.622 54.000 0.066 0.000 0.827 74 D CB -0.210 40.616 40.800 0.044 0.000 0.975 74 D HN 0.411 nan 8.370 nan 0.000 0.451 75 E N -0.328 119.919 120.200 0.080 0.000 2.130 75 E HA -0.226 4.121 4.350 -0.006 0.000 0.196 75 E C 2.111 178.771 176.600 0.100 0.000 0.998 75 E CA 0.871 57.315 56.400 0.073 0.000 0.806 75 E CB -0.379 29.365 29.700 0.073 0.000 0.738 75 E HN 0.213 nan 8.360 nan 0.000 0.459 76 F N 0.720 120.671 119.950 0.001 0.000 2.113 76 F HA -0.131 4.392 4.527 -0.006 0.000 0.297 76 F C 1.813 177.614 175.800 0.002 0.000 1.103 76 F CA 0.990 58.989 58.000 -0.001 0.000 1.248 76 F CB -0.264 38.736 39.000 -0.002 0.000 0.999 76 F HN 0.095 nan 8.300 nan 0.000 0.475 77 L N 0.490 121.636 121.223 -0.129 0.000 2.046 77 L HA -0.108 4.229 4.340 -0.006 0.000 0.208 77 L C 2.739 179.499 176.870 -0.185 0.000 1.077 77 L CA 1.952 56.669 54.840 -0.204 0.000 0.747 77 L CB -2.114 39.923 42.059 -0.037 0.000 0.896 77 L HN 0.276 nan 8.230 nan 0.000 0.432 78 A N -1.196 121.563 122.820 -0.102 0.000 1.930 78 A HA -0.157 4.160 4.320 -0.006 0.000 0.217 78 A C 2.158 179.687 177.584 -0.092 0.000 1.175 78 A CA 2.163 54.155 52.037 -0.076 0.000 0.627 78 A CB -0.632 18.348 19.000 -0.034 0.000 0.815 78 A HN 0.517 nan 8.150 nan 0.000 0.443 79 T N -6.111 108.377 114.554 -0.111 0.000 3.003 79 T HA 0.434 4.780 4.350 -0.006 0.000 0.261 79 T C 1.337 175.956 174.700 -0.135 0.000 1.003 79 T CA 1.058 63.103 62.100 -0.092 0.000 0.917 79 T CB 0.396 69.241 68.868 -0.038 0.000 1.084 79 T HN 1.708 nan 8.240 nan 0.000 0.522 80 G N 2.187 110.814 108.800 -0.288 0.000 2.184 80 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.264 80 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.264 80 G C -0.052 174.750 174.900 -0.164 0.000 0.975 80 G CA 0.780 45.660 45.100 -0.368 0.000 0.642 80 G HN 1.026 nan 8.290 nan 0.000 0.536 81 K N -1.871 118.538 120.400 0.015 0.000 2.499 81 K HA 0.809 5.126 4.320 -0.006 0.000 0.284 81 K C -2.010 174.746 176.600 0.261 0.000 1.039 81 K CA -1.268 55.169 56.287 0.250 0.000 0.873 81 K CB 1.231 33.798 32.500 0.112 0.000 1.545 81 K HN 0.624 nan 8.250 nan 0.000 0.402 82 L N 1.681 123.005 121.223 0.168 0.000 2.406 82 L HA 0.473 4.810 4.340 -0.006 0.000 0.272 82 L C 0.803 177.686 176.870 0.023 0.000 0.980 82 L CA -0.281 54.610 54.840 0.085 0.000 0.831 82 L CB 1.793 43.870 42.059 0.031 0.000 1.253 82 L HN 0.766 nan 8.230 nan 0.000 0.406 83 R N 2.295 122.803 120.500 0.014 0.000 2.081 83 R HA -0.117 4.220 4.340 -0.006 0.000 0.235 83 R C 1.619 177.897 176.300 -0.038 0.000 1.131 83 R CA 1.616 57.712 56.100 -0.007 0.000 0.960 83 R CB -0.112 30.188 30.300 -0.001 0.000 0.856 83 R HN 0.607 nan 8.270 nan 0.000 0.436 84 K N 0.789 121.159 120.400 -0.051 0.000 2.113 84 K HA -0.183 4.133 4.320 -0.006 0.000 0.208 84 K C 1.870 178.365 176.600 -0.175 0.000 1.047 84 K CA 1.244 57.469 56.287 -0.102 0.000 0.928 84 K CB -0.027 32.415 32.500 -0.097 0.000 0.716 84 K HN 0.046 nan 8.250 nan 0.000 0.446 85 L N 1.215 122.347 121.223 -0.151 0.000 2.162 85 L HA -0.039 4.298 4.340 -0.006 0.000 0.205 85 L C 1.953 178.754 176.870 -0.115 0.000 1.086 85 L CA 1.492 56.228 54.840 -0.174 0.000 0.778 85 L CB -0.129 41.843 42.059 -0.144 0.000 0.928 85 L HN 0.127 nan 8.230 nan 0.000 0.446 86 E N -0.182 119.978 120.200 -0.067 0.000 2.204 86 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 86 E C 2.040 178.612 176.600 -0.046 0.000 0.989 86 E CA 0.801 57.178 56.400 -0.039 0.000 0.824 86 E CB -0.030 29.661 29.700 -0.016 0.000 0.756 86 E HN 0.506 nan 8.360 nan 0.000 0.477 87 K N 0.257 120.618 120.400 -0.064 0.000 2.167 87 K HA 0.062 4.379 4.320 -0.006 0.000 0.203 87 K C 2.255 178.809 176.600 -0.076 0.000 1.052 87 K CA 0.332 56.584 56.287 -0.058 0.000 0.956 87 K CB 0.054 32.522 32.500 -0.053 0.000 0.735 87 K HN 0.067 nan 8.250 nan 0.000 0.451 88 I N 0.868 121.349 120.570 -0.149 0.000 2.252 88 I HA -0.261 3.906 4.170 -0.006 0.000 0.245 88 I C 2.210 178.295 176.117 -0.054 0.000 1.102 88 I CA 1.233 62.426 61.300 -0.179 0.000 1.385 88 I CB -0.060 37.673 38.000 -0.445 0.000 1.064 88 I HN 0.090 nan 8.210 nan 0.000 0.414 89 R N 0.137 120.605 120.500 -0.052 0.000 2.152 89 R HA -0.171 4.165 4.340 -0.006 0.000 0.232 89 R C 2.075 178.376 176.300 0.001 0.000 1.117 89 R CA 1.080 57.174 56.100 -0.010 0.000 0.981 89 R CB -0.179 30.113 30.300 -0.014 0.000 0.870 89 R HN 0.499 nan 8.270 nan 0.000 0.451 90 Q N 0.077 119.872 119.800 -0.008 0.000 2.354 90 Q HA -0.034 4.302 4.340 -0.006 0.000 0.203 90 Q C -0.182 175.823 176.000 0.009 0.000 0.933 90 Q CA 0.164 55.967 55.803 -0.001 0.000 0.901 90 Q CB 0.316 29.050 28.738 -0.007 0.000 1.007 90 Q HN 0.152 nan 8.270 nan 0.000 0.495 91 D N 0.801 121.212 120.400 0.018 0.000 2.358 91 D HA -0.054 4.583 4.640 -0.006 0.000 0.258 91 D C 0.343 176.668 176.300 0.042 0.000 1.223 91 D CA 0.228 54.249 54.000 0.035 0.000 0.886 91 D CB 0.700 41.535 40.800 0.059 0.000 1.120 91 D HN -0.018 nan 8.370 nan 0.000 0.482 92 D N 1.835 122.252 120.400 0.028 0.000 2.144 92 D HA -0.170 4.466 4.640 -0.006 0.000 0.200 92 D C 1.738 178.057 176.300 0.033 0.000 0.978 92 D CA 1.156 55.170 54.000 0.022 0.000 0.833 92 D CB 0.259 41.063 40.800 0.006 0.000 0.961 92 D HN 0.576 nan 8.370 nan 0.000 0.470 93 T N -0.767 113.811 114.554 0.040 0.000 2.737 93 T HA -0.113 4.233 4.350 -0.006 0.000 0.265 93 T C 2.165 176.903 174.700 0.062 0.000 1.038 93 T CA 1.942 64.068 62.100 0.042 0.000 1.144 93 T CB -0.126 68.763 68.868 0.036 0.000 0.866 93 T HN -0.103 nan 8.240 nan 0.000 0.434 94 S N 1.595 117.351 115.700 0.094 0.000 2.359 94 S HA -0.125 4.341 4.470 -0.006 0.000 0.224 94 S C 2.501 177.178 174.600 0.128 0.000 1.035 94 S CA 1.829 60.113 58.200 0.141 0.000 1.018 94 S CB -0.608 62.735 63.200 0.238 0.000 0.876 94 S HN 0.861 nan 8.310 nan 0.000 0.448 95 S N 1.501 117.264 115.700 0.105 0.000 2.402 95 S HA -0.009 4.458 4.470 -0.006 0.000 0.229 95 S C 1.991 176.665 174.600 0.123 0.000 1.021 95 S CA 1.021 59.285 58.200 0.106 0.000 0.974 95 S CB -0.456 62.785 63.200 0.068 0.000 0.800 95 S HN 0.377 nan 8.310 nan 0.000 0.484 96 S N 2.168 117.922 115.700 0.089 0.000 2.355 96 S HA 0.117 4.583 4.470 -0.006 0.000 0.222 96 S C 1.821 176.500 174.600 0.133 0.000 1.031 96 S CA 1.114 59.373 58.200 0.099 0.000 0.993 96 S CB -0.501 62.727 63.200 0.046 0.000 0.859 96 S HN 0.446 nan 8.310 nan 0.000 0.453 97 I N 2.229 122.851 120.570 0.086 0.000 2.208 97 I HA -0.233 3.934 4.170 -0.006 0.000 0.245 97 I C 2.558 178.713 176.117 0.063 0.000 1.097 97 I CA 1.019 62.352 61.300 0.055 0.000 1.363 97 I CB -0.416 37.597 38.000 0.022 0.000 1.051 97 I HN 0.373 nan 8.210 nan 0.000 0.413 98 N N 0.980 119.738 118.700 0.096 0.000 2.106 98 N HA -0.228 4.509 4.740 -0.006 0.000 0.188 98 N C 2.068 177.654 175.510 0.127 0.000 1.029 98 N CA 1.504 54.615 53.050 0.101 0.000 0.848 98 N CB -0.092 38.474 38.487 0.132 0.000 1.007 98 N HN 0.271 nan 8.380 nan 0.000 0.423 99 F N 1.946 121.925 119.950 0.048 0.000 2.134 99 F HA -0.026 4.498 4.527 -0.006 0.000 0.299 99 F C 2.165 178.010 175.800 0.075 0.000 1.097 99 F CA 0.940 58.981 58.000 0.068 0.000 1.264 99 F CB -0.292 38.732 39.000 0.039 0.000 1.001 99 F HN -0.011 nan 8.300 nan 0.000 0.479 100 L N -0.362 120.904 121.223 0.071 0.000 2.191 100 L HA -0.200 4.136 4.340 -0.006 0.000 0.212 100 L C 2.163 178.988 176.870 -0.074 0.000 1.103 100 L CA 1.522 56.343 54.840 -0.031 0.000 0.769 100 L CB -1.118 40.973 42.059 0.053 0.000 0.908 100 L HN 0.137 nan 8.230 nan 0.000 0.438 101 T N -0.946 113.577 114.554 -0.051 0.000 3.007 101 T HA -0.112 4.235 4.350 -0.006 0.000 0.270 101 T C 1.945 176.611 174.700 -0.056 0.000 1.107 101 T CA 0.735 62.805 62.100 -0.050 0.000 1.118 101 T CB -0.152 68.690 68.868 -0.042 0.000 0.889 101 T HN 0.276 nan 8.240 nan 0.000 0.506 102 R N 0.741 121.188 120.500 -0.087 0.000 2.237 102 R HA 0.034 4.370 4.340 -0.006 0.000 0.219 102 R C 0.350 176.673 176.300 0.038 0.000 1.080 102 R CA 0.352 56.412 56.100 -0.068 0.000 0.995 102 R CB -0.225 29.997 30.300 -0.130 0.000 0.875 102 R HN 0.259 nan 8.270 nan 0.000 0.462 103 V N 1.660 121.659 119.914 0.141 0.000 2.508 103 V HA -0.010 4.106 4.120 -0.006 0.000 0.281 103 V C 0.688 176.836 176.094 0.091 0.000 1.041 103 V CA -0.026 62.409 62.300 0.225 0.000 1.016 103 V CB 1.399 33.307 31.823 0.141 0.000 0.984 103 V HN 0.078 nan 8.190 nan 0.000 0.478 104 T N 4.080 118.719 114.554 0.143 0.000 2.799 104 T HA 0.470 4.817 4.350 -0.006 0.000 0.296 104 T C 1.095 175.790 174.700 -0.007 0.000 0.947 104 T CA 0.987 63.161 62.100 0.122 0.000 1.141 104 T CB -0.078 68.951 68.868 0.269 0.000 0.891 104 T HN 1.362 nan 8.240 nan 0.000 0.533 105 G N 4.629 113.242 108.800 -0.312 0.000 2.428 105 G HA2 -0.134 3.822 3.960 -0.006 0.000 0.199 105 G HA3 -0.134 3.822 3.960 -0.006 0.000 0.199 105 G C 0.151 174.887 174.900 -0.274 0.000 1.005 105 G CA -0.230 44.490 45.100 -0.633 0.000 0.671 105 G HN 0.761 nan 8.290 nan 0.000 0.485 106 I N 2.490 122.973 120.570 -0.144 0.000 2.325 106 I HA 0.566 4.733 4.170 -0.006 0.000 0.291 106 I C 1.087 177.151 176.117 -0.089 0.000 1.019 106 I CA 0.070 61.314 61.300 -0.093 0.000 1.302 106 I CB 1.173 39.142 38.000 -0.052 0.000 1.401 106 I HN 0.240 nan 8.210 nan 0.000 0.485 107 G N 6.124 114.872 108.800 -0.088 0.000 3.075 107 G HA2 0.467 4.424 3.960 -0.006 0.000 0.253 107 G HA3 0.467 4.424 3.960 -0.006 0.000 0.253 107 G C -2.282 172.571 174.900 -0.078 0.000 1.353 107 G CA -1.000 44.048 45.100 -0.087 0.000 1.051 107 G HN 0.293 nan 8.290 nan 0.000 0.553 108 P HA -0.098 nan 4.420 nan 0.000 0.215 108 P C 2.218 179.475 177.300 -0.072 0.000 1.157 108 P CA 1.896 64.943 63.100 -0.088 0.000 0.874 108 P CB 0.155 31.786 31.700 -0.115 0.000 0.790 109 S N -0.417 115.242 115.700 -0.069 0.000 2.354 109 S HA -0.212 4.254 4.470 -0.006 0.000 0.219 109 S C 2.098 176.672 174.600 -0.045 0.000 1.035 109 S CA 1.681 59.848 58.200 -0.055 0.000 1.037 109 S CB -1.307 61.862 63.200 -0.051 0.000 0.956 109 S HN 0.155 nan 8.310 nan 0.000 0.428 110 A N 1.281 124.073 122.820 -0.046 0.000 1.978 110 A HA 0.038 4.354 4.320 -0.006 0.000 0.220 110 A C 2.297 179.863 177.584 -0.030 0.000 1.170 110 A CA 1.872 53.886 52.037 -0.038 0.000 0.636 110 A CB -1.013 17.959 19.000 -0.047 0.000 0.810 110 A HN 0.537 nan 8.150 nan 0.000 0.448 111 A N -0.374 122.426 122.820 -0.033 0.000 1.873 111 A HA -0.129 4.188 4.320 -0.006 0.000 0.215 111 A C 2.221 179.797 177.584 -0.013 0.000 1.186 111 A CA 1.664 53.690 52.037 -0.018 0.000 0.616 111 A CB -0.431 18.557 19.000 -0.020 0.000 0.823 111 A HN 0.518 nan 8.150 nan 0.000 0.442 112 R N -0.509 119.976 120.500 -0.025 0.000 2.235 112 R HA -0.031 4.305 4.340 -0.006 0.000 0.213 112 R C 1.828 178.118 176.300 -0.017 0.000 1.059 112 R CA 1.407 57.493 56.100 -0.023 0.000 0.997 112 R CB -0.111 30.168 30.300 -0.036 0.000 0.884 112 R HN 0.506 nan 8.270 nan 0.000 0.462 113 K N -0.343 120.046 120.400 -0.019 0.000 2.128 113 K HA 0.052 4.368 4.320 -0.006 0.000 0.202 113 K C 1.860 178.454 176.600 -0.011 0.000 1.050 113 K CA 0.708 56.986 56.287 -0.015 0.000 0.966 113 K CB 0.116 32.606 32.500 -0.018 0.000 0.759 113 K HN 0.101 nan 8.250 nan 0.000 0.454 114 L N 0.490 121.708 121.223 -0.009 0.000 2.017 114 L HA -0.194 4.143 4.340 -0.006 0.000 0.208 114 L C 2.234 179.103 176.870 -0.001 0.000 1.073 114 L CA 0.999 55.836 54.840 -0.005 0.000 0.745 114 L CB -0.464 41.593 42.059 -0.003 0.000 0.894 114 L HN -0.013 nan 8.230 nan 0.000 0.432 115 V N -0.385 119.531 119.914 0.003 0.000 2.343 115 V HA -0.307 3.810 4.120 -0.006 0.000 0.247 115 V C 2.069 178.164 176.094 0.001 0.000 1.051 115 V CA 1.896 64.200 62.300 0.007 0.000 1.036 115 V CB -0.557 31.275 31.823 0.014 0.000 0.654 115 V HN 0.420 nan 8.190 nan 0.000 0.451 116 D N 0.023 120.422 120.400 -0.002 0.000 2.228 116 D HA -0.156 4.481 4.640 -0.006 0.000 0.203 116 D C 1.923 178.220 176.300 -0.004 0.000 0.988 116 D CA 1.134 55.132 54.000 -0.003 0.000 0.864 116 D CB -0.097 40.700 40.800 -0.006 0.000 0.928 116 D HN 0.597 nan 8.370 nan 0.000 0.469 117 E N -1.305 118.892 120.200 -0.005 0.000 2.465 117 E HA 0.304 4.650 4.350 -0.006 0.000 0.195 117 E C 1.104 177.700 176.600 -0.006 0.000 1.028 117 E CA 0.219 56.616 56.400 -0.006 0.000 0.899 117 E CB 0.722 30.418 29.700 -0.007 0.000 1.032 117 E HN 0.211 nan 8.360 nan 0.000 0.468 118 G N 1.581 110.377 108.800 -0.006 0.000 2.176 118 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.253 118 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.253 118 G C 0.229 175.123 174.900 -0.010 0.000 0.979 118 G CA -0.184 44.911 45.100 -0.008 0.000 0.641 118 G HN 0.253 nan 8.290 nan 0.000 0.530 119 I N 0.429 120.995 120.570 -0.008 0.000 2.325 119 I HA 0.424 4.590 4.170 -0.006 0.000 0.291 119 I C 1.065 177.183 176.117 0.000 0.000 1.019 119 I CA -0.184 61.111 61.300 -0.008 0.000 1.302 119 I CB 1.416 39.412 38.000 -0.008 0.000 1.401 119 I HN 0.105 nan 8.210 nan 0.000 0.485 120 K N 2.451 122.847 120.400 -0.006 0.000 2.603 120 K HA 0.184 4.501 4.320 -0.006 0.000 0.205 120 K C 0.257 176.849 176.600 -0.013 0.000 1.500 120 K CA 0.029 56.317 56.287 0.002 0.000 1.059 120 K CB 0.706 33.192 32.500 -0.024 0.000 1.416 120 K HN 0.497 nan 8.250 nan 0.000 0.562 121 T N 1.574 116.095 114.554 -0.054 0.000 2.881 121 T HA 0.156 4.502 4.350 -0.006 0.000 0.278 121 T C 0.852 175.525 174.700 -0.046 0.000 0.982 121 T CA -0.549 61.484 62.100 -0.111 0.000 0.989 121 T CB 1.469 70.263 68.868 -0.125 0.000 1.058 121 T HN -0.104 nan 8.240 nan 0.000 0.529 122 L N 0.883 122.064 121.223 -0.070 0.000 2.141 122 L HA 0.053 4.390 4.340 -0.006 0.000 0.209 122 L C 2.447 179.268 176.870 -0.082 0.000 1.094 122 L CA 1.701 56.497 54.840 -0.073 0.000 0.763 122 L CB -0.647 41.338 42.059 -0.124 0.000 0.908 122 L HN 0.777 nan 8.230 nan 0.000 0.437 123 E N -0.888 119.264 120.200 -0.080 0.000 2.106 123 E HA -0.210 4.136 4.350 -0.006 0.000 0.192 123 E C 1.485 178.053 176.600 -0.053 0.000 0.984 123 E CA 1.147 57.508 56.400 -0.065 0.000 0.806 123 E CB 0.132 29.794 29.700 -0.064 0.000 0.750 123 E HN 0.490 nan 8.360 nan 0.000 0.458 124 D N 0.577 120.947 120.400 -0.051 0.000 2.117 124 D HA -0.156 4.481 4.640 -0.006 0.000 0.197 124 D C 1.963 178.243 176.300 -0.035 0.000 0.987 124 D CA 0.537 54.514 54.000 -0.039 0.000 0.829 124 D CB -0.205 40.574 40.800 -0.034 0.000 0.961 124 D HN 0.161 nan 8.370 nan 0.000 0.460 125 L N 0.891 122.092 121.223 -0.037 0.000 2.079 125 L HA -0.127 4.210 4.340 -0.006 0.000 0.210 125 L C 2.197 179.042 176.870 -0.042 0.000 1.081 125 L CA 1.539 56.357 54.840 -0.037 0.000 0.752 125 L CB -0.341 41.690 42.059 -0.048 0.000 0.896 125 L HN -0.067 nan 8.230 nan 0.000 0.433 126 R N -1.004 119.466 120.500 -0.050 0.000 2.280 126 R HA -0.073 4.264 4.340 -0.006 0.000 0.207 126 R C 1.450 177.727 176.300 -0.039 0.000 1.043 126 R CA 0.638 56.708 56.100 -0.049 0.000 1.006 126 R CB -0.050 30.217 30.300 -0.056 0.000 0.885 126 R HN 0.309 nan 8.270 nan 0.000 0.467 127 K N -0.336 120.044 120.400 -0.034 0.000 2.358 127 K HA 0.110 4.426 4.320 -0.006 0.000 0.197 127 K C -0.108 176.478 176.600 -0.023 0.000 1.025 127 K CA 0.181 56.451 56.287 -0.027 0.000 1.104 127 K CB 0.608 33.092 32.500 -0.026 0.000 0.855 127 K HN 0.073 nan 8.250 nan 0.000 0.531 128 N N 0.333 119.019 118.700 -0.024 0.000 2.475 128 N HA 0.049 4.786 4.740 -0.006 0.000 0.272 128 N C -0.246 175.255 175.510 -0.016 0.000 1.482 128 N CA -0.092 52.947 53.050 -0.018 0.000 0.863 128 N CB 0.853 39.330 38.487 -0.017 0.000 1.400 128 N HN 0.051 nan 8.380 nan 0.000 0.489 129 E N 0.825 121.014 120.200 -0.018 0.000 2.333 129 E HA -0.199 4.148 4.350 -0.006 0.000 0.200 129 E C 0.625 177.223 176.600 -0.003 0.000 1.010 129 E CA 1.039 57.432 56.400 -0.012 0.000 0.841 129 E CB 0.021 29.712 29.700 -0.015 0.000 0.757 129 E HN 0.549 nan 8.360 nan 0.000 0.508 130 D N 0.565 120.962 120.400 -0.005 0.000 2.350 130 D HA -0.148 4.489 4.640 -0.006 0.000 0.216 130 D C 1.293 177.593 176.300 -0.001 0.000 0.968 130 D CA 0.632 54.630 54.000 -0.002 0.000 0.894 130 D CB 0.027 40.824 40.800 -0.005 0.000 0.909 130 D HN 0.118 nan 8.370 nan 0.000 0.520 131 K N 0.241 120.639 120.400 -0.003 0.000 2.334 131 K HA 0.199 4.516 4.320 -0.006 0.000 0.195 131 K C 1.082 177.682 176.600 -0.001 0.000 1.045 131 K CA -0.048 56.237 56.287 -0.004 0.000 1.004 131 K CB 0.966 33.462 32.500 -0.008 0.000 0.837 131 K HN 0.228 nan 8.250 nan 0.000 0.510 132 L N 3.483 124.708 121.223 0.002 0.000 2.326 132 L HA 0.117 4.454 4.340 -0.006 0.000 0.278 132 L C 0.415 177.303 176.870 0.029 0.000 1.092 132 L CA -0.794 54.051 54.840 0.009 0.000 0.810 132 L CB 0.609 42.671 42.059 0.006 0.000 1.153 132 L HN 0.135 nan 8.230 nan 0.000 0.439 133 N N 0.213 118.935 118.700 0.037 0.000 2.364 133 N HA -0.019 4.718 4.740 -0.006 0.000 0.264 133 N C 0.907 176.493 175.510 0.126 0.000 1.263 133 N CA -0.251 52.842 53.050 0.072 0.000 0.959 133 N CB 0.205 38.730 38.487 0.062 0.000 1.204 133 N HN 0.569 nan 8.380 nan 0.000 0.550 134 H N -1.264 117.835 119.070 0.047 0.000 2.319 134 H HA -0.233 4.320 4.556 -0.006 0.000 0.299 134 H C 1.670 177.056 175.328 0.096 0.000 1.092 134 H CA 1.994 58.073 56.048 0.051 0.000 1.302 134 H CB -0.101 29.685 29.762 0.039 0.000 1.373 134 H HN 0.835 nan 8.280 nan 0.000 0.497 135 H N 0.174 119.175 119.070 -0.114 0.000 2.319 135 H HA -0.152 4.400 4.556 -0.006 0.000 0.299 135 H C 2.446 177.715 175.328 -0.098 0.000 1.092 135 H CA 1.847 57.801 56.048 -0.157 0.000 1.302 135 H CB 0.214 29.937 29.762 -0.064 0.000 1.373 135 H HN 0.480 nan 8.280 nan 0.000 0.497 136 Q N -0.194 119.684 119.800 0.131 0.000 2.167 136 Q HA -0.103 4.234 4.340 -0.006 0.000 0.202 136 Q C 2.463 178.481 176.000 0.030 0.000 0.970 136 Q CA 0.972 56.808 55.803 0.055 0.000 0.855 136 Q CB 0.162 28.899 28.738 -0.001 0.000 0.911 136 Q HN 0.485 nan 8.270 nan 0.000 0.438 137 R N 0.439 120.945 120.500 0.011 0.000 2.066 137 R HA -0.074 4.263 4.340 -0.006 0.000 0.232 137 R C 2.207 178.455 176.300 -0.087 0.000 1.131 137 R CA 1.132 57.220 56.100 -0.019 0.000 0.955 137 R CB -0.509 29.812 30.300 0.034 0.000 0.851 137 R HN 0.319 nan 8.270 nan 0.000 0.432 138 I N 0.604 121.102 120.570 -0.120 0.000 2.252 138 I HA -0.150 4.017 4.170 -0.006 0.000 0.245 138 I C 2.556 178.593 176.117 -0.132 0.000 1.102 138 I CA 1.494 62.691 61.300 -0.171 0.000 1.385 138 I CB -0.708 37.191 38.000 -0.169 0.000 1.064 138 I HN 0.276 nan 8.210 nan 0.000 0.414 139 G N 0.972 109.794 108.800 0.036 0.000 2.448 139 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.219 139 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.219 139 G C 1.632 176.554 174.900 0.037 0.000 1.127 139 G CA 0.543 45.717 45.100 0.124 0.000 0.766 139 G HN 0.281 nan 8.290 nan 0.000 0.552 140 L N 0.643 121.857 121.223 -0.013 0.000 2.095 140 L HA 0.228 4.565 4.340 -0.006 0.000 0.204 140 L C 2.532 179.322 176.870 -0.134 0.000 1.080 140 L CA 2.281 57.102 54.840 -0.031 0.000 0.759 140 L CB -0.681 41.341 42.059 -0.062 0.000 0.914 140 L HN 0.220 nan 8.230 nan 0.000 0.439 141 K N -0.692 119.536 120.400 -0.288 0.000 2.020 141 K HA -0.233 4.084 4.320 -0.006 0.000 0.212 141 K C 0.769 176.995 176.600 -0.624 0.000 1.050 141 K CA 2.270 58.246 56.287 -0.518 0.000 0.929 141 K CB -0.394 31.642 32.500 -0.773 0.000 0.714 141 K HN 0.504 nan 8.250 nan 0.000 0.443 142 Y N -0.146 119.885 120.300 -0.449 0.000 2.801 142 Y HA 0.140 4.687 4.550 -0.006 0.000 0.318 142 Y C 0.928 176.485 175.900 -0.572 0.000 1.073 142 Y CA -0.904 56.814 58.100 -0.637 0.000 1.360 142 Y CB -0.180 37.608 38.460 -1.121 0.000 1.220 142 Y HN 0.079 nan 8.280 nan 0.000 0.536 143 F N 1.749 121.537 119.950 -0.269 0.000 2.063 143 F HA -0.299 4.224 4.527 -0.005 0.000 0.298 143 F C 1.732 177.531 175.800 -0.000 0.000 1.109 143 F CA 2.149 60.086 58.000 -0.105 0.000 1.212 143 F CB 0.186 39.146 39.000 -0.066 0.000 0.973 143 F HN 0.137 nan 8.300 nan 0.000 0.480 144 E N 0.080 120.396 120.200 0.194 0.000 2.077 144 E HA -0.201 4.146 4.350 -0.006 0.000 0.193 144 E C 1.812 178.459 176.600 0.078 0.000 0.989 144 E CA 1.597 58.081 56.400 0.139 0.000 0.800 144 E CB -0.399 29.403 29.700 0.169 0.000 0.746 144 E HN 0.429 nan 8.360 nan 0.000 0.452 145 D N -0.208 120.250 120.400 0.096 0.000 2.144 145 D HA -0.098 4.539 4.640 -0.006 0.000 0.200 145 D C 1.313 177.774 176.300 0.269 0.000 0.978 145 D CA 0.676 54.772 54.000 0.160 0.000 0.833 145 D CB -0.177 40.729 40.800 0.177 0.000 0.961 145 D HN 0.105 nan 8.370 nan 0.000 0.470 146 F N 1.490 121.426 119.950 -0.023 0.000 2.451 146 F HA -0.028 4.495 4.527 -0.005 0.000 0.299 146 F C 2.147 177.861 175.800 -0.143 0.000 1.101 146 F CA 0.494 58.442 58.000 -0.086 0.000 1.436 146 F CB -0.300 38.642 39.000 -0.096 0.000 1.074 146 F HN -0.024 nan 8.300 nan 0.000 0.553 147 E N 0.446 120.657 120.200 0.018 0.000 2.122 147 E HA -0.067 4.280 4.350 -0.006 0.000 0.190 147 E C 0.740 177.337 176.600 -0.005 0.000 0.977 147 E CA 0.304 56.667 56.400 -0.063 0.000 0.820 147 E CB -0.153 29.491 29.700 -0.093 0.000 0.770 147 E HN 0.294 nan 8.360 nan 0.000 0.462 148 K N 1.800 122.223 120.400 0.037 0.000 2.448 148 K HA 0.077 4.393 4.320 -0.006 0.000 0.278 148 K C 0.413 177.029 176.600 0.026 0.000 1.009 148 K CA 0.271 56.584 56.287 0.043 0.000 0.995 148 K CB 0.665 33.208 32.500 0.071 0.000 0.917 148 K HN -0.070 nan 8.250 nan 0.000 0.481 149 R N 2.330 122.841 120.500 0.018 0.000 2.500 149 R HA 0.308 4.644 4.340 -0.006 0.000 0.275 149 R C 0.077 176.386 176.300 0.015 0.000 1.051 149 R CA -0.612 55.491 56.100 0.004 0.000 1.088 149 R CB 0.659 30.960 30.300 0.002 0.000 1.063 149 R HN 0.488 nan 8.270 nan 0.000 0.511 150 I N 3.865 124.436 120.570 0.002 0.000 2.312 150 I HA 0.215 4.382 4.170 -0.006 0.000 0.291 150 I C -2.077 174.053 176.117 0.021 0.000 1.031 150 I CA -2.313 58.992 61.300 0.009 0.000 1.293 150 I CB 1.224 39.215 38.000 -0.015 0.000 1.403 150 I HN 0.191 nan 8.210 nan 0.000 0.484 151 P HA 0.105 nan 4.420 nan 0.000 0.271 151 P C 0.528 177.856 177.300 0.047 0.000 1.218 151 P CA -0.360 62.763 63.100 0.039 0.000 0.780 151 P CB 0.670 32.398 31.700 0.047 0.000 0.901 152 R N 2.236 122.772 120.500 0.060 0.000 2.159 152 R HA -0.203 4.134 4.340 -0.006 0.000 0.237 152 R C 1.301 177.660 176.300 0.099 0.000 1.131 152 R CA 1.721 57.883 56.100 0.104 0.000 0.982 152 R CB -0.048 30.296 30.300 0.074 0.000 0.868 152 R HN 0.538 nan 8.270 nan 0.000 0.453 153 E N -0.158 120.076 120.200 0.057 0.000 2.072 153 E HA -0.146 4.200 4.350 -0.006 0.000 0.190 153 E C 1.804 178.408 176.600 0.008 0.000 0.982 153 E CA 0.855 57.279 56.400 0.040 0.000 0.803 153 E CB 0.017 29.739 29.700 0.037 0.000 0.755 153 E HN 0.388 nan 8.360 nan 0.000 0.453 154 E N 0.327 120.523 120.200 -0.006 0.000 2.153 154 E HA -0.154 4.193 4.350 -0.006 0.000 0.194 154 E C 2.063 178.612 176.600 -0.085 0.000 0.988 154 E CA 0.815 57.166 56.400 -0.081 0.000 0.811 154 E CB 0.021 29.688 29.700 -0.056 0.000 0.746 154 E HN 0.286 nan 8.360 nan 0.000 0.466 155 M N 0.126 119.708 119.600 -0.029 0.000 2.132 155 M HA -0.101 4.376 4.480 -0.006 0.000 0.263 155 M C 2.418 178.653 176.300 -0.109 0.000 1.065 155 M CA 1.085 56.345 55.300 -0.068 0.000 1.122 155 M CB -0.789 31.821 32.600 0.017 0.000 1.365 155 M HN 0.112 nan 8.290 nan 0.000 0.411 156 L N -0.413 120.822 121.223 0.020 0.000 2.141 156 L HA -0.202 4.135 4.340 -0.006 0.000 0.209 156 L C 2.545 179.384 176.870 -0.052 0.000 1.094 156 L CA 1.031 55.896 54.840 0.041 0.000 0.763 156 L CB -0.540 41.584 42.059 0.110 0.000 0.908 156 L HN 0.377 nan 8.230 nan 0.000 0.437 157 Q N -0.526 119.223 119.800 -0.084 0.000 2.083 157 Q HA -0.148 4.189 4.340 -0.006 0.000 0.198 157 Q C 2.338 178.224 176.000 -0.191 0.000 0.969 157 Q CA 1.399 57.125 55.803 -0.129 0.000 0.838 157 Q CB -0.094 28.550 28.738 -0.157 0.000 0.900 157 Q HN 0.527 nan 8.270 nan 0.000 0.436 158 M N 0.112 119.600 119.600 -0.187 0.000 2.229 158 M HA -0.200 4.277 4.480 -0.006 0.000 0.264 158 M C 2.260 178.408 176.300 -0.253 0.000 1.063 158 M CA 1.338 56.514 55.300 -0.207 0.000 1.114 158 M CB -0.263 32.319 32.600 -0.030 0.000 1.387 158 M HN 0.229 nan 8.290 nan 0.000 0.420 159 Q N 0.876 120.543 119.800 -0.222 0.000 2.079 159 Q HA -0.190 4.146 4.340 -0.006 0.000 0.200 159 Q C 1.298 177.196 176.000 -0.169 0.000 0.974 159 Q CA 1.536 57.211 55.803 -0.214 0.000 0.840 159 Q CB 0.125 28.718 28.738 -0.241 0.000 0.898 159 Q HN 0.451 nan 8.270 nan 0.000 0.430 160 D N 0.614 120.923 120.400 -0.153 0.000 2.117 160 D HA -0.159 4.477 4.640 -0.006 0.000 0.197 160 D C 1.942 178.131 176.300 -0.184 0.000 0.987 160 D CA 1.153 55.075 54.000 -0.130 0.000 0.829 160 D CB -0.234 40.502 40.800 -0.105 0.000 0.961 160 D HN 0.386 nan 8.370 nan 0.000 0.460 161 I N 0.689 121.086 120.570 -0.289 0.000 2.286 161 I HA -0.223 3.944 4.170 -0.006 0.000 0.248 161 I C 2.392 178.288 176.117 -0.368 0.000 1.115 161 I CA 0.622 61.681 61.300 -0.403 0.000 1.392 161 I CB -0.182 37.377 38.000 -0.735 0.000 1.065 161 I HN -0.103 nan 8.210 nan 0.000 0.418 162 V N 0.914 120.634 119.914 -0.324 0.000 2.255 162 V HA -0.228 3.889 4.120 -0.006 0.000 0.243 162 V C 2.384 178.405 176.094 -0.122 0.000 1.038 162 V CA 1.514 63.699 62.300 -0.192 0.000 1.008 162 V CB -0.554 31.204 31.823 -0.107 0.000 0.645 162 V HN 0.332 nan 8.190 nan 0.000 0.449 163 L N 0.399 121.563 121.223 -0.098 0.000 2.012 163 L HA -0.207 4.130 4.340 -0.006 0.000 0.210 163 L C 2.542 179.385 176.870 -0.044 0.000 1.073 163 L CA 1.751 56.561 54.840 -0.051 0.000 0.748 163 L CB -0.852 41.187 42.059 -0.034 0.000 0.891 163 L HN 0.408 nan 8.230 nan 0.000 0.431 164 N N -0.224 118.435 118.700 -0.068 0.000 2.058 164 N HA -0.172 4.564 4.740 -0.006 0.000 0.191 164 N C 1.789 177.270 175.510 -0.048 0.000 1.037 164 N CA 1.139 54.156 53.050 -0.055 0.000 0.848 164 N CB -0.281 38.162 38.487 -0.074 0.000 1.021 164 N HN 0.260 nan 8.380 nan 0.000 0.422 165 E N 0.572 120.727 120.200 -0.076 0.000 2.077 165 E HA -0.056 4.290 4.350 -0.006 0.000 0.193 165 E C 2.175 178.754 176.600 -0.036 0.000 0.989 165 E CA 0.375 56.738 56.400 -0.061 0.000 0.800 165 E CB -0.527 29.120 29.700 -0.089 0.000 0.746 165 E HN 0.112 nan 8.360 nan 0.000 0.452 166 V N 2.701 122.586 119.914 -0.050 0.000 2.332 166 V HA -0.303 3.813 4.120 -0.006 0.000 0.248 166 V C 2.436 178.594 176.094 0.106 0.000 1.055 166 V CA 2.440 64.717 62.300 -0.038 0.000 1.038 166 V CB -0.581 31.200 31.823 -0.071 0.000 0.651 166 V HN 0.392 nan 8.190 nan 0.000 0.450 167 K N 0.072 120.522 120.400 0.083 0.000 2.116 167 K HA -0.119 4.197 4.320 -0.006 0.000 0.203 167 K C 2.106 178.758 176.600 0.086 0.000 1.052 167 K CA 1.077 57.428 56.287 0.105 0.000 0.952 167 K CB -0.366 32.170 32.500 0.061 0.000 0.729 167 K HN 0.275 nan 8.250 nan 0.000 0.446 168 K N 0.745 121.174 120.400 0.049 0.000 2.127 168 K HA -0.174 4.142 4.320 -0.006 0.000 0.208 168 K C 2.149 178.782 176.600 0.055 0.000 1.047 168 K CA 1.524 57.832 56.287 0.035 0.000 0.927 168 K CB -0.266 32.241 32.500 0.012 0.000 0.716 168 K HN 0.099 nan 8.250 nan 0.000 0.450 169 L N 0.634 121.909 121.223 0.086 0.000 2.007 169 L HA -0.045 4.291 4.340 -0.006 0.000 0.205 169 L C 0.203 177.156 176.870 0.138 0.000 1.073 169 L CA 1.641 56.550 54.840 0.115 0.000 0.744 169 L CB 0.245 42.395 42.059 0.152 0.000 0.898 169 L HN 0.039 nan 8.230 nan 0.000 0.435 170 D N -2.593 117.935 120.400 0.214 0.000 2.591 170 D HA 0.220 4.857 4.640 -0.006 0.000 0.222 170 D C -2.296 174.082 176.300 0.131 0.000 1.360 170 D CA -1.431 52.633 54.000 0.106 0.000 0.967 170 D CB 1.850 42.593 40.800 -0.094 0.000 1.456 170 D HN -0.153 nan 8.370 nan 0.000 0.588 171 P HA -0.053 nan 4.420 nan 0.000 0.226 171 P C 0.780 178.098 177.300 0.030 0.000 1.146 171 P CA 0.688 63.822 63.100 0.056 0.000 0.773 171 P CB 0.441 32.155 31.700 0.023 0.000 0.772 172 E N -1.984 118.201 120.200 -0.025 0.000 2.502 172 E HA -0.018 4.328 4.350 -0.006 0.000 0.194 172 E C -0.001 176.542 176.600 -0.095 0.000 1.062 172 E CA 0.130 56.444 56.400 -0.142 0.000 0.867 172 E CB -0.251 29.259 29.700 -0.317 0.000 0.888 172 E HN 0.463 nan 8.360 nan 0.000 0.510 173 Y N 0.338 120.715 120.300 0.128 0.000 2.316 173 Y HA 0.258 4.804 4.550 -0.006 0.000 0.331 173 Y C 0.667 176.609 175.900 0.069 0.000 1.083 173 Y CA -0.388 57.813 58.100 0.168 0.000 1.206 173 Y CB 0.844 39.392 38.460 0.147 0.000 1.195 173 Y HN -0.194 nan 8.280 nan 0.000 0.497 174 I N 4.117 124.844 120.570 0.262 0.000 2.411 174 I HA 0.457 4.624 4.170 -0.006 0.000 0.284 174 I C -0.587 175.619 176.117 0.149 0.000 1.012 174 I CA -0.587 60.794 61.300 0.135 0.000 1.119 174 I CB 1.290 39.313 38.000 0.038 0.000 1.261 174 I HN 0.577 nan 8.210 nan 0.000 0.448 175 A N 4.466 127.352 122.820 0.110 0.000 2.318 175 A HA 0.830 5.146 4.320 -0.006 0.000 0.324 175 A C -0.365 177.287 177.584 0.114 0.000 1.170 175 A CA -0.397 51.700 52.037 0.100 0.000 0.810 175 A CB 1.044 20.066 19.000 0.038 0.000 1.198 175 A HN 0.595 nan 8.150 nan 0.000 0.484 176 T N 1.960 116.610 114.554 0.160 0.000 2.840 176 T HA 0.400 4.746 4.350 -0.006 0.000 0.287 176 T C -0.458 174.325 174.700 0.138 0.000 0.991 176 T CA -0.349 61.856 62.100 0.175 0.000 0.964 176 T CB 1.237 70.273 68.868 0.279 0.000 0.954 176 T HN 1.143 nan 8.240 nan 0.000 0.438 177 V N 4.447 124.400 119.914 0.066 0.000 2.405 177 V HA 0.323 4.440 4.120 -0.006 0.000 0.264 177 V C 0.490 176.639 176.094 0.092 0.000 1.048 177 V CA -0.089 62.194 62.300 -0.029 0.000 0.966 177 V CB -1.154 30.463 31.823 -0.344 0.000 1.015 177 V HN 1.098 nan 8.190 nan 0.000 0.477 178 C N 5.319 124.638 119.300 0.033 0.000 1.519 178 C HA 0.896 5.353 4.460 -0.006 0.000 0.102 178 C C 1.815 176.742 174.990 -0.106 0.000 2.907 178 C CA 0.495 59.512 59.018 -0.001 0.000 1.855 178 C CB -0.533 27.194 27.740 -0.022 0.000 2.468 178 C HN 1.660 nan 8.230 nan 0.000 0.256 179 G N 0.667 109.306 108.800 -0.267 0.000 2.547 179 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.271 179 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.271 179 G C 0.829 175.657 174.900 -0.120 0.000 1.209 179 G CA 1.061 45.993 45.100 -0.280 0.000 0.959 179 G HN 1.556 nan 8.290 nan 0.000 0.563 180 S N -0.441 115.211 115.700 -0.079 0.000 2.603 180 S HA 0.269 4.736 4.470 -0.006 0.000 0.220 180 S C 1.906 176.523 174.600 0.028 0.000 0.967 180 S CA 1.423 59.601 58.200 -0.037 0.000 0.920 180 S CB -0.065 63.111 63.200 -0.040 0.000 0.773 180 S HN 1.115 nan 8.310 nan 0.000 0.529 181 F N 2.844 122.734 119.950 -0.100 0.000 2.118 181 F HA 0.250 4.774 4.527 -0.006 0.000 0.293 181 F C 2.504 178.270 175.800 -0.056 0.000 1.102 181 F CA 1.091 59.049 58.000 -0.071 0.000 1.247 181 F CB -0.266 38.694 39.000 -0.067 0.000 1.017 181 F HN 0.126 nan 8.300 nan 0.000 0.475 182 R N 0.425 120.994 120.500 0.116 0.000 2.293 182 R HA -0.046 4.290 4.340 -0.006 0.000 0.219 182 R C 1.660 177.915 176.300 -0.076 0.000 1.091 182 R CA 0.802 56.906 56.100 0.007 0.000 1.004 182 R CB -0.156 30.198 30.300 0.090 0.000 0.865 182 R HN 0.281 nan 8.270 nan 0.000 0.469 183 R N -0.573 119.874 120.500 -0.089 0.000 2.334 183 R HA 0.111 4.447 4.340 -0.006 0.000 0.216 183 R C 0.165 176.392 176.300 -0.122 0.000 0.905 183 R CA 0.574 56.609 56.100 -0.109 0.000 1.064 183 R CB 0.866 31.103 30.300 -0.105 0.000 1.046 183 R HN 0.346 nan 8.270 nan 0.000 0.508 184 G N 1.485 110.187 108.800 -0.163 0.000 2.417 184 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.291 184 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.291 184 G C -0.324 174.505 174.900 -0.119 0.000 1.094 184 G CA 0.168 45.168 45.100 -0.166 0.000 1.146 184 G HN 0.439 nan 8.290 nan 0.000 0.519 185 A N -0.307 122.449 122.820 -0.108 0.000 2.356 185 A HA 0.896 5.212 4.320 -0.006 0.000 0.323 185 A C 0.794 178.354 177.584 -0.039 0.000 1.119 185 A CA -0.058 51.945 52.037 -0.057 0.000 0.790 185 A CB 0.995 19.974 19.000 -0.034 0.000 1.273 185 A HN 0.330 nan 8.150 nan 0.000 0.452 186 E N 0.352 120.539 120.200 -0.022 0.000 2.371 186 E HA 0.086 4.432 4.350 -0.006 0.000 0.194 186 E C 0.345 176.954 176.600 0.015 0.000 1.012 186 E CA 1.166 57.562 56.400 -0.006 0.000 0.860 186 E CB 0.184 29.881 29.700 -0.007 0.000 0.811 186 E HN 0.669 nan 8.360 nan 0.000 0.502 187 S N -0.958 114.751 115.700 0.015 0.000 2.537 187 S HA 0.676 5.143 4.470 -0.006 0.000 0.270 187 S C -0.592 174.015 174.600 0.012 0.000 1.142 187 S CA -0.920 57.291 58.200 0.020 0.000 0.870 187 S CB 1.698 64.906 63.200 0.013 0.000 1.112 187 S HN 0.004 nan 8.310 nan 0.000 0.466 188 S N 0.665 116.370 115.700 0.008 0.000 2.599 188 S HA 0.782 5.248 4.470 -0.006 0.000 0.287 188 S C 0.951 175.525 174.600 -0.043 0.000 1.105 188 S CA -0.498 57.692 58.200 -0.016 0.000 0.899 188 S CB 1.133 64.330 63.200 -0.005 0.000 1.100 188 S HN 1.292 nan 8.310 nan 0.000 0.482 189 G N 0.473 109.233 108.800 -0.067 0.000 2.421 189 G HA2 0.262 4.218 3.960 -0.006 0.000 0.217 189 G HA3 0.262 4.218 3.960 -0.006 0.000 0.217 189 G C 0.113 174.936 174.900 -0.129 0.000 1.143 189 G CA 1.134 46.179 45.100 -0.090 0.000 0.784 189 G HN 1.004 nan 8.290 nan 0.000 0.541 190 D N -2.334 117.983 120.400 -0.139 0.000 2.779 190 D HA 0.290 4.926 4.640 -0.006 0.000 0.331 190 D C -0.815 175.391 176.300 -0.157 0.000 1.331 190 D CA -0.912 52.987 54.000 -0.169 0.000 0.866 190 D CB 0.518 41.188 40.800 -0.218 0.000 1.409 190 D HN -0.005 nan 8.370 nan 0.000 0.486 191 M N 0.663 120.171 119.600 -0.154 0.000 2.149 191 M HA 0.358 4.835 4.480 -0.006 0.000 0.342 191 M C -1.631 174.582 176.300 -0.145 0.000 1.068 191 M CA -0.426 54.784 55.300 -0.149 0.000 0.991 191 M CB 0.944 33.481 32.600 -0.106 0.000 1.596 191 M HN 0.175 nan 8.290 nan 0.000 0.439 192 D N 4.987 125.250 120.400 -0.228 0.000 2.381 192 D HA 0.351 4.988 4.640 -0.006 0.000 0.235 192 D C -1.017 175.232 176.300 -0.086 0.000 1.068 192 D CA -0.035 53.761 54.000 -0.341 0.000 0.832 192 D CB 2.244 42.456 40.800 -0.980 0.000 1.101 192 D HN 0.486 nan 8.370 nan 0.000 0.515 193 V N 3.131 123.197 119.914 0.253 0.000 2.407 193 V HA 0.445 4.561 4.120 -0.006 0.000 0.291 193 V C -0.803 175.503 176.094 0.352 0.000 1.018 193 V CA -0.866 61.582 62.300 0.247 0.000 0.842 193 V CB 1.356 33.243 31.823 0.108 0.000 0.996 193 V HN 0.372 nan 8.190 nan 0.000 0.426 194 L N 6.427 127.852 121.223 0.336 0.000 2.367 194 L HA 0.604 4.941 4.340 -0.006 0.000 0.275 194 L C -0.539 176.442 176.870 0.185 0.000 1.129 194 L CA 0.196 55.168 54.840 0.221 0.000 0.839 194 L CB 1.276 43.454 42.059 0.197 0.000 1.133 194 L HN 0.837 nan 8.230 nan 0.000 0.453 195 L N 4.684 125.999 121.223 0.153 0.000 2.362 195 L HA 0.731 5.067 4.340 -0.006 0.000 0.271 195 L C -0.521 176.494 176.870 0.242 0.000 1.002 195 L CA 0.184 55.124 54.840 0.166 0.000 0.818 195 L CB 2.204 44.315 42.059 0.085 0.000 1.298 195 L HN 0.692 nan 8.230 nan 0.000 0.420 196 T N 2.248 116.974 114.554 0.288 0.000 2.900 196 T HA 0.628 4.974 4.350 -0.006 0.000 0.303 196 T C -1.981 172.950 174.700 0.384 0.000 1.142 196 T CA -0.403 61.888 62.100 0.319 0.000 1.007 196 T CB 0.747 69.766 68.868 0.251 0.000 1.156 196 T HN 0.847 nan 8.240 nan 0.000 0.490 197 H N 3.447 122.657 119.070 0.234 0.000 3.087 197 H HA 0.430 4.983 4.556 -0.005 0.000 0.348 197 H C -2.186 173.193 175.328 0.087 0.000 1.092 197 H CA -1.388 54.736 56.048 0.127 0.000 1.285 197 H CB 2.326 32.146 29.762 0.097 0.000 1.875 197 H HN 0.311 nan 8.280 nan 0.000 0.512 198 P HA -0.167 nan 4.420 nan 0.000 0.222 198 P C 0.466 177.773 177.300 0.012 0.000 1.142 198 P CA 1.056 64.064 63.100 -0.153 0.000 0.788 198 P CB 0.476 32.030 31.700 -0.243 0.000 0.767 199 N N -0.585 118.243 118.700 0.213 0.000 2.270 199 N HA -0.059 4.677 4.740 -0.006 0.000 0.181 199 N C 0.381 176.065 175.510 0.291 0.000 1.016 199 N CA 0.375 53.589 53.050 0.274 0.000 0.870 199 N CB -0.568 38.125 38.487 0.343 0.000 0.979 199 N HN 0.272 nan 8.380 nan 0.000 0.431 200 F N 1.298 121.332 119.950 0.141 0.000 2.404 200 F HA 0.263 4.787 4.527 -0.005 0.000 0.358 200 F C -0.261 175.578 175.800 0.064 0.000 1.120 200 F CA -0.203 57.852 58.000 0.091 0.000 1.144 200 F CB 0.676 39.743 39.000 0.113 0.000 1.133 200 F HN -0.236 nan 8.300 nan 0.000 0.495 201 T N 2.717 117.150 114.554 -0.202 0.000 2.868 201 T HA 0.082 4.429 4.350 -0.006 0.000 0.306 201 T C 0.659 175.173 174.700 -0.310 0.000 1.224 201 T CA -0.174 61.770 62.100 -0.259 0.000 1.012 201 T CB 1.812 70.630 68.868 -0.083 0.000 1.221 201 T HN 0.573 nan 8.240 nan 0.000 0.499 202 S N 1.043 116.587 115.700 -0.259 0.000 2.383 202 S HA -0.165 4.302 4.470 -0.006 0.000 0.229 202 S C 1.262 175.793 174.600 -0.115 0.000 1.030 202 S CA 1.702 59.779 58.200 -0.205 0.000 1.002 202 S CB -0.526 62.584 63.200 -0.149 0.000 0.829 202 S HN 0.821 nan 8.310 nan 0.000 0.467 203 E N 2.233 122.387 120.200 -0.076 0.000 2.368 203 E HA 0.295 4.642 4.350 -0.006 0.000 0.188 203 E C 0.493 177.082 176.600 -0.017 0.000 1.061 203 E CA 0.050 56.426 56.400 -0.039 0.000 0.933 203 E CB -0.232 29.452 29.700 -0.027 0.000 1.091 203 E HN 0.572 nan 8.360 nan 0.000 0.458 204 S N -0.244 115.449 115.700 -0.011 0.000 2.704 204 S HA 0.419 4.886 4.470 -0.006 0.000 0.305 204 S C 0.446 175.078 174.600 0.054 0.000 1.107 204 S CA -0.455 57.764 58.200 0.033 0.000 0.993 204 S CB 1.329 64.571 63.200 0.069 0.000 1.110 204 S HN 0.189 nan 8.310 nan 0.000 0.534 205 S N 1.468 117.205 115.700 0.062 0.000 3.456 205 S HA 0.282 4.749 4.470 -0.006 0.000 0.229 205 S C 0.141 174.794 174.600 0.089 0.000 1.416 205 S CA -0.719 57.517 58.200 0.058 0.000 1.197 205 S CB -1.196 62.026 63.200 0.037 0.000 1.201 205 S HN 0.713 nan 8.310 nan 0.000 0.479 206 K N 0.296 120.794 120.400 0.163 0.000 1.662 206 K HA -0.261 4.055 4.320 -0.006 0.000 0.637 206 K C -0.157 176.520 176.600 0.128 0.000 1.779 206 K CA 0.834 57.268 56.287 0.244 0.000 1.097 206 K CB -0.967 31.606 32.500 0.122 0.000 1.876 206 K HN 0.762 nan 8.250 nan 0.000 0.629 207 Q N -0.212 119.542 119.800 -0.077 0.000 3.116 207 Q HA 0.125 4.461 4.340 -0.006 0.000 0.199 207 Q C -2.187 173.652 176.000 -0.269 0.000 0.786 207 Q CA -0.471 55.248 55.803 -0.141 0.000 1.182 207 Q CB 0.966 29.667 28.738 -0.061 0.000 1.614 207 Q HN 0.247 nan 8.270 nan 0.000 0.566 208 P HA -0.125 nan 4.420 nan 0.000 0.218 208 P C 0.783 178.016 177.300 -0.111 0.000 1.152 208 P CA 0.736 63.751 63.100 -0.143 0.000 0.826 208 P CB 0.402 32.054 31.700 -0.080 0.000 0.790 209 K N -0.029 120.321 120.400 -0.084 0.000 2.281 209 K HA -0.052 4.264 4.320 -0.006 0.000 0.203 209 K C 2.196 178.760 176.600 -0.059 0.000 1.046 209 K CA 0.596 56.847 56.287 -0.060 0.000 0.938 209 K CB -0.472 32.001 32.500 -0.045 0.000 0.737 209 K HN 0.116 nan 8.250 nan 0.000 0.458 210 L N 0.282 121.455 121.223 -0.082 0.000 2.093 210 L HA -0.190 4.147 4.340 -0.006 0.000 0.208 210 L C 2.218 179.077 176.870 -0.019 0.000 1.085 210 L CA 0.566 55.391 54.840 -0.026 0.000 0.755 210 L CB -0.213 41.822 42.059 -0.040 0.000 0.904 210 L HN 0.250 nan 8.230 nan 0.000 0.435 211 L N -1.048 120.124 121.223 -0.086 0.000 2.202 211 L HA -0.033 4.303 4.340 -0.006 0.000 0.205 211 L C 2.912 179.707 176.870 -0.125 0.000 1.083 211 L CA 2.028 56.804 54.840 -0.106 0.000 0.790 211 L CB -0.898 41.115 42.059 -0.078 0.000 0.942 211 L HN 0.301 nan 8.230 nan 0.000 0.452 212 H N -0.408 118.609 119.070 -0.088 0.000 2.319 212 H HA -0.162 4.391 4.556 -0.006 0.000 0.299 212 H C 2.312 177.580 175.328 -0.099 0.000 1.092 212 H CA 2.204 58.203 56.048 -0.083 0.000 1.302 212 H CB -0.721 29.014 29.762 -0.047 0.000 1.373 212 H HN 0.371 nan 8.280 nan 0.000 0.497 213 R N -0.278 120.179 120.500 -0.072 0.000 2.096 213 R HA -0.125 4.211 4.340 -0.006 0.000 0.240 213 R C 2.617 178.852 176.300 -0.108 0.000 1.139 213 R CA 1.668 57.735 56.100 -0.055 0.000 0.952 213 R CB -0.527 29.782 30.300 0.015 0.000 0.854 213 R HN 0.482 nan 8.270 nan 0.000 0.436 214 V N 0.369 120.164 119.914 -0.198 0.000 2.295 214 V HA -0.217 3.900 4.120 -0.006 0.000 0.246 214 V C 2.383 178.336 176.094 -0.234 0.000 1.049 214 V CA 1.652 63.792 62.300 -0.268 0.000 1.024 214 V CB -0.354 31.229 31.823 -0.399 0.000 0.648 214 V HN 0.141 nan 8.190 nan 0.000 0.447 215 V N -0.016 119.724 119.914 -0.291 0.000 2.255 215 V HA -0.297 3.820 4.120 -0.006 0.000 0.247 215 V C 2.419 178.368 176.094 -0.241 0.000 1.051 215 V CA 2.267 64.323 62.300 -0.408 0.000 1.018 215 V CB -0.735 30.725 31.823 -0.604 0.000 0.641 215 V HN 0.609 nan 8.190 nan 0.000 0.445 216 E N -0.368 119.740 120.200 -0.153 0.000 2.110 216 E HA -0.309 4.038 4.350 -0.006 0.000 0.193 216 E C 2.235 178.799 176.600 -0.060 0.000 0.988 216 E CA 1.422 57.773 56.400 -0.081 0.000 0.804 216 E CB -0.156 29.513 29.700 -0.052 0.000 0.745 216 E HN 0.547 nan 8.360 nan 0.000 0.458 217 Q N 1.134 120.892 119.800 -0.070 0.000 2.020 217 Q HA -0.141 4.196 4.340 -0.006 0.000 0.202 217 Q C 2.026 178.008 176.000 -0.029 0.000 0.982 217 Q CA 1.533 57.308 55.803 -0.046 0.000 0.838 217 Q CB -0.298 28.405 28.738 -0.057 0.000 0.899 217 Q HN 0.293 nan 8.270 nan 0.000 0.423 218 L N 0.037 121.238 121.223 -0.036 0.000 2.265 218 L HA -0.158 4.179 4.340 -0.006 0.000 0.215 218 L C 2.590 179.500 176.870 0.068 0.000 1.117 218 L CA 1.176 56.047 54.840 0.051 0.000 0.782 218 L CB -0.396 41.725 42.059 0.104 0.000 0.914 218 L HN 0.355 nan 8.230 nan 0.000 0.441 219 Q N 0.262 120.059 119.800 -0.005 0.000 2.119 219 Q HA -0.218 4.119 4.340 -0.006 0.000 0.201 219 Q C 2.274 178.292 176.000 0.029 0.000 0.972 219 Q CA 1.329 57.136 55.803 0.006 0.000 0.847 219 Q CB 0.099 28.828 28.738 -0.016 0.000 0.903 219 Q HN 0.319 nan 8.270 nan 0.000 0.433 220 K N -0.234 120.177 120.400 0.018 0.000 2.217 220 K HA -0.066 4.251 4.320 -0.006 0.000 0.202 220 K C 1.115 177.733 176.600 0.030 0.000 1.051 220 K CA 0.927 57.226 56.287 0.020 0.000 0.952 220 K CB 0.346 32.851 32.500 0.008 0.000 0.736 220 K HN 0.074 nan 8.250 nan 0.000 0.453 221 V N 2.077 122.016 119.914 0.041 0.000 3.620 221 V HA 0.062 4.179 4.120 -0.006 0.000 0.286 221 V C 0.060 176.200 176.094 0.077 0.000 1.288 221 V CA 0.074 62.401 62.300 0.044 0.000 1.178 221 V CB -0.705 31.134 31.823 0.027 0.000 0.986 221 V HN 0.382 nan 8.190 nan 0.000 0.431 222 R N -1.668 118.880 120.500 0.079 0.000 3.651 222 R HA -0.244 4.092 4.340 -0.006 0.000 0.292 222 R C 0.749 177.126 176.300 0.129 0.000 1.161 222 R CA 0.969 57.118 56.100 0.083 0.000 0.787 222 R CB -2.498 27.843 30.300 0.068 0.000 1.249 222 R HN 0.553 nan 8.270 nan 0.000 0.476 223 F N 0.631 120.563 119.950 -0.030 0.000 2.208 223 F HA 0.274 4.798 4.527 -0.006 0.000 0.282 223 F C 1.386 177.168 175.800 -0.030 0.000 1.071 223 F CA 0.271 58.243 58.000 -0.047 0.000 1.228 223 F CB 0.210 39.172 39.000 -0.064 0.000 1.088 223 F HN 0.023 nan 8.300 nan 0.000 0.512 224 I N 1.746 122.216 120.570 -0.166 0.000 2.436 224 I HA 0.043 4.210 4.170 -0.006 0.000 0.289 224 I C 1.336 177.433 176.117 -0.034 0.000 1.083 224 I CA 0.455 61.650 61.300 -0.175 0.000 1.372 224 I CB 1.161 39.099 38.000 -0.103 0.000 1.408 224 I HN 0.317 nan 8.210 nan 0.000 0.516 225 T N 1.308 115.856 114.554 -0.010 0.000 3.021 225 T HA 0.167 4.514 4.350 -0.006 0.000 0.245 225 T C 0.529 175.324 174.700 0.158 0.000 1.028 225 T CA 0.128 62.281 62.100 0.087 0.000 1.139 225 T CB 0.344 69.290 68.868 0.129 0.000 0.884 225 T HN 0.434 nan 8.240 nan 0.000 0.457 226 D N 0.561 121.066 120.400 0.176 0.000 2.493 226 D HA 0.509 5.145 4.640 -0.006 0.000 0.239 226 D C -1.170 175.230 176.300 0.167 0.000 1.049 226 D CA -0.407 53.711 54.000 0.197 0.000 1.008 226 D CB 2.369 43.311 40.800 0.236 0.000 1.398 226 D HN 0.120 nan 8.370 nan 0.000 0.513 227 T N 0.782 115.413 114.554 0.127 0.000 2.879 227 T HA 0.306 4.653 4.350 -0.006 0.000 0.290 227 T C 1.271 175.893 174.700 -0.131 0.000 0.993 227 T CA -0.493 61.606 62.100 -0.003 0.000 0.975 227 T CB 1.403 70.379 68.868 0.180 0.000 0.981 227 T HN 0.178 nan 8.240 nan 0.000 0.439 228 L N 1.551 122.561 121.223 -0.355 0.000 2.200 228 L HA 0.297 4.633 4.340 -0.006 0.000 0.200 228 L C 1.250 177.957 176.870 -0.272 0.000 1.072 228 L CA 0.138 54.694 54.840 -0.473 0.000 0.787 228 L CB -0.083 41.480 42.059 -0.826 0.000 0.957 228 L HN 0.696 nan 8.230 nan 0.000 0.459 229 S N -0.542 114.983 115.700 -0.293 0.000 2.579 229 S HA 0.602 5.068 4.470 -0.006 0.000 0.272 229 S C -0.967 173.538 174.600 -0.160 0.000 1.141 229 S CA -0.754 57.362 58.200 -0.140 0.000 0.843 229 S CB 3.120 66.274 63.200 -0.077 0.000 1.122 229 S HN 0.159 nan 8.310 nan 0.000 0.468 230 K N 0.675 121.072 120.400 -0.006 0.000 2.557 230 K HA 0.632 4.948 4.320 -0.006 0.000 0.261 230 K C -0.635 176.015 176.600 0.083 0.000 0.932 230 K CA -0.297 56.054 56.287 0.107 0.000 0.829 230 K CB 1.452 34.078 32.500 0.210 0.000 1.358 230 K HN 1.204 nan 8.250 nan 0.000 0.430 231 G N 1.598 110.451 108.800 0.087 0.000 2.634 231 G HA2 0.154 4.110 3.960 -0.006 0.000 0.309 231 G HA3 0.154 4.110 3.960 -0.006 0.000 0.309 231 G C -0.293 174.618 174.900 0.018 0.000 1.299 231 G CA -0.520 44.606 45.100 0.044 0.000 0.798 231 G HN 0.604 nan 8.290 nan 0.000 0.490 232 E N -0.795 119.396 120.200 -0.014 0.000 2.033 232 E HA -0.194 4.153 4.350 -0.006 0.000 0.199 232 E C 2.463 179.005 176.600 -0.096 0.000 1.011 232 E CA 2.423 58.778 56.400 -0.076 0.000 0.815 232 E CB -0.124 29.525 29.700 -0.085 0.000 0.755 232 E HN 0.535 nan 8.360 nan 0.000 0.451 233 T N -2.138 112.399 114.554 -0.028 0.000 3.022 233 T HA 0.175 4.522 4.350 -0.006 0.000 0.250 233 T C 0.607 175.333 174.700 0.043 0.000 1.060 233 T CA -0.179 61.930 62.100 0.015 0.000 1.013 233 T CB 0.456 69.395 68.868 0.118 0.000 0.982 233 T HN -0.143 nan 8.240 nan 0.000 0.508 234 K N 0.230 120.663 120.400 0.055 0.000 2.378 234 K HA 0.596 4.913 4.320 -0.006 0.000 0.252 234 K C -2.131 174.554 176.600 0.142 0.000 0.931 234 K CA -1.135 55.199 56.287 0.078 0.000 0.794 234 K CB 1.815 34.345 32.500 0.049 0.000 1.181 234 K HN 0.152 nan 8.250 nan 0.000 0.425 235 F N 4.147 124.100 119.950 0.004 0.000 2.532 235 F HA 0.575 5.099 4.527 -0.006 0.000 0.321 235 F C -1.300 174.504 175.800 0.007 0.000 1.089 235 F CA -0.819 57.181 58.000 -0.001 0.000 0.926 235 F CB 1.755 40.748 39.000 -0.010 0.000 1.168 235 F HN 0.501 nan 8.300 nan 0.000 0.459 236 M N 5.884 124.959 119.600 -0.874 0.000 2.149 236 M HA 0.647 5.124 4.480 -0.006 0.000 0.273 236 M C -1.062 174.602 176.300 -1.060 0.000 0.972 236 M CA -0.005 54.908 55.300 -0.644 0.000 0.984 236 M CB 1.310 33.699 32.600 -0.350 0.000 1.699 236 M HN 0.837 nan 8.290 nan 0.000 0.462 237 G N 2.401 110.719 108.800 -0.804 0.000 2.772 237 G HA2 0.737 4.693 3.960 -0.006 0.000 0.284 237 G HA3 0.737 4.693 3.960 -0.006 0.000 0.284 237 G C -1.968 172.852 174.900 -0.134 0.000 1.217 237 G CA -0.551 44.250 45.100 -0.498 0.000 0.831 237 G HN 0.558 nan 8.290 nan 0.000 0.523 238 V N -0.299 119.621 119.914 0.010 0.000 2.876 238 V HA 0.673 4.789 4.120 -0.006 0.000 0.312 238 V C 0.050 176.064 176.094 -0.134 0.000 1.085 238 V CA -0.586 61.701 62.300 -0.022 0.000 0.945 238 V CB 1.002 32.874 31.823 0.082 0.000 1.017 238 V HN 1.446 nan 8.190 nan 0.000 0.428 239 C N 2.146 121.264 119.300 -0.303 0.000 3.154 239 C HA 0.962 5.418 4.460 -0.006 0.000 0.312 239 C C -0.907 173.776 174.990 -0.513 0.000 1.349 239 C CA -0.582 58.042 59.018 -0.657 0.000 1.518 239 C CB 1.684 28.689 27.740 -1.225 0.000 1.934 239 C HN 1.038 nan 8.230 nan 0.000 0.462 240 Q N 0.326 119.826 119.800 -0.500 0.000 2.426 240 Q HA 0.587 4.924 4.340 -0.006 0.000 0.278 240 Q C -1.981 174.069 176.000 0.083 0.000 1.007 240 Q CA -0.553 55.120 55.803 -0.216 0.000 0.850 240 Q CB 2.026 30.523 28.738 -0.401 0.000 1.427 240 Q HN 0.881 nan 8.270 nan 0.000 0.391 241 L N 3.271 124.528 121.223 0.057 0.000 2.379 241 L HA 0.542 4.879 4.340 -0.006 0.000 0.269 241 L C -2.067 174.919 176.870 0.194 0.000 1.084 241 L CA -1.969 52.882 54.840 0.017 0.000 0.802 241 L CB 1.005 42.765 42.059 -0.497 0.000 1.175 241 L HN 0.542 nan 8.230 nan 0.000 0.448 242 P HA 0.095 nan 4.420 nan 0.000 0.269 242 P C -0.976 176.471 177.300 0.244 0.000 1.215 242 P CA -0.142 63.059 63.100 0.170 0.000 0.780 242 P CB 0.975 32.729 31.700 0.091 0.000 0.898 243 S N 0.112 115.891 115.700 0.130 0.000 2.543 243 S HA 0.250 4.716 4.470 -0.006 0.000 0.274 243 S C -0.020 174.605 174.600 0.041 0.000 1.149 243 S CA -0.591 57.647 58.200 0.064 0.000 0.866 243 S CB 0.978 64.176 63.200 -0.002 0.000 1.111 243 S HN 0.410 nan 8.310 nan 0.000 0.457 244 E N 2.279 122.493 120.200 0.024 0.000 2.067 244 E HA 0.159 4.506 4.350 -0.006 0.000 0.194 244 E C -0.078 176.530 176.600 0.014 0.000 0.950 244 E CA 0.060 56.473 56.400 0.021 0.000 0.872 244 E CB 0.075 29.787 29.700 0.020 0.000 0.877 244 E HN 0.547 nan 8.360 nan 0.000 0.470 245 N N 0.720 119.423 118.700 0.006 0.000 2.841 245 N HA 0.213 4.950 4.740 -0.006 0.000 0.257 245 N C -2.012 173.495 175.510 -0.005 0.000 1.396 245 N CA 0.291 53.343 53.050 0.004 0.000 0.823 245 N CB 0.568 39.058 38.487 0.005 0.000 1.162 245 N HN 0.230 nan 8.380 nan 0.000 0.503 246 D N 0.100 120.492 120.400 -0.013 0.000 2.753 246 D HA 0.486 5.123 4.640 -0.006 0.000 0.224 246 D C -0.706 175.577 176.300 -0.029 0.000 1.213 246 D CA -0.585 53.398 54.000 -0.028 0.000 0.833 246 D CB 1.030 41.799 40.800 -0.052 0.000 1.607 246 D HN 0.371 nan 8.370 nan 0.000 0.463 247 E N 0.993 121.175 120.200 -0.029 0.000 2.349 247 E HA 0.483 4.829 4.350 -0.006 0.000 0.262 247 E C -0.021 176.553 176.600 -0.042 0.000 1.088 247 E CA -0.333 56.054 56.400 -0.021 0.000 0.899 247 E CB 0.617 30.309 29.700 -0.012 0.000 1.044 247 E HN 0.477 nan 8.360 nan 0.000 0.420 248 N N 1.714 120.399 118.700 -0.025 0.000 2.726 248 N HA -0.186 4.551 4.740 -0.006 0.000 0.253 248 N C -0.735 174.719 175.510 -0.093 0.000 1.059 248 N CA 0.918 53.947 53.050 -0.035 0.000 0.701 248 N CB -1.410 37.054 38.487 -0.038 0.000 0.899 248 N HN 0.722 nan 8.380 nan 0.000 0.548 249 E N -0.966 119.199 120.200 -0.058 0.000 2.468 249 E HA -0.053 4.293 4.350 -0.006 0.000 0.263 249 E C -0.279 176.269 176.600 -0.087 0.000 1.192 249 E CA -0.076 56.270 56.400 -0.089 0.000 1.016 249 E CB 0.297 30.007 29.700 0.016 0.000 0.980 249 E HN 0.286 nan 8.360 nan 0.000 0.467 250 Y N 1.360 121.664 120.300 0.006 0.000 2.620 250 Y HA 0.046 4.593 4.550 -0.005 0.000 0.330 250 Y C -1.483 174.415 175.900 -0.004 0.000 1.186 250 Y CA -1.639 56.461 58.100 -0.000 0.000 1.467 250 Y CB 0.145 38.597 38.460 -0.013 0.000 1.262 250 Y HN 0.394 nan 8.280 nan 0.000 0.550 251 P HA -0.089 nan 4.420 nan 0.000 0.267 251 P C -0.711 176.671 177.300 0.136 0.000 1.200 251 P CA 0.381 63.593 63.100 0.187 0.000 0.772 251 P CB 0.562 32.360 31.700 0.163 0.000 0.855 252 H N 2.739 121.791 119.070 -0.030 0.000 2.803 252 H HA 0.205 4.758 4.556 -0.006 0.000 0.330 252 H C 0.837 176.169 175.328 0.007 0.000 1.057 252 H CA -0.148 55.795 56.048 -0.175 0.000 1.458 252 H CB 0.679 30.006 29.762 -0.725 0.000 1.470 252 H HN 0.206 nan 8.280 nan 0.000 0.560 253 R N 2.365 122.883 120.500 0.029 0.000 2.787 253 R HA 0.379 4.716 4.340 -0.006 0.000 0.271 253 R C 0.327 176.517 176.300 -0.184 0.000 0.993 253 R CA -1.015 55.059 56.100 -0.044 0.000 0.993 253 R CB 1.580 31.822 30.300 -0.096 0.000 1.155 253 R HN 0.553 nan 8.270 nan 0.000 0.486 254 R N 1.299 121.555 120.500 -0.406 0.000 2.357 254 R HA 0.447 4.783 4.340 -0.006 0.000 0.296 254 R C -0.256 175.883 176.300 -0.270 0.000 1.052 254 R CA -0.460 55.337 56.100 -0.504 0.000 0.988 254 R CB 0.930 30.788 30.300 -0.737 0.000 1.025 254 R HN 0.576 nan 8.270 nan 0.000 0.469 255 I N 2.677 123.135 120.570 -0.188 0.000 2.534 255 I HA 0.234 4.401 4.170 -0.006 0.000 0.288 255 I C -1.355 174.769 176.117 0.011 0.000 1.077 255 I CA -0.617 60.640 61.300 -0.071 0.000 1.051 255 I CB 2.018 40.000 38.000 -0.030 0.000 1.234 255 I HN 0.446 nan 8.210 nan 0.000 0.425 256 D N 8.888 129.321 120.400 0.055 0.000 2.308 256 D HA 0.539 5.176 4.640 -0.006 0.000 0.242 256 D C -0.541 175.953 176.300 0.324 0.000 1.059 256 D CA 0.008 54.113 54.000 0.175 0.000 0.830 256 D CB 2.634 43.566 40.800 0.220 0.000 1.161 256 D HN 0.375 nan 8.370 nan 0.000 0.494 257 I N 1.519 122.289 120.570 0.334 0.000 2.545 257 I HA 0.407 4.573 4.170 -0.006 0.000 0.292 257 I C -0.261 175.950 176.117 0.157 0.000 1.040 257 I CA -0.859 60.604 61.300 0.271 0.000 1.068 257 I CB 2.297 40.422 38.000 0.209 0.000 1.251 257 I HN -0.012 nan 8.210 nan 0.000 0.424 258 R N 4.758 125.280 120.500 0.035 0.000 2.538 258 R HA 0.548 4.884 4.340 -0.006 0.000 0.292 258 R C -1.938 174.360 176.300 -0.004 0.000 1.008 258 R CA -0.600 55.445 56.100 -0.092 0.000 0.896 258 R CB 1.563 31.570 30.300 -0.488 0.000 1.187 258 R HN 0.524 nan 8.270 nan 0.000 0.440 259 L N 6.038 127.299 121.223 0.065 0.000 2.255 259 L HA 0.537 4.874 4.340 -0.006 0.000 0.289 259 L C -1.105 175.967 176.870 0.336 0.000 1.046 259 L CA -0.190 54.752 54.840 0.170 0.000 0.816 259 L CB 0.636 42.740 42.059 0.076 0.000 1.197 259 L HN 0.558 nan 8.230 nan 0.000 0.427 260 I N 6.268 127.036 120.570 0.330 0.000 2.607 260 I HA 0.501 4.667 4.170 -0.006 0.000 0.305 260 I C -2.105 174.153 176.117 0.235 0.000 0.995 260 I CA -2.485 59.006 61.300 0.318 0.000 1.148 260 I CB 1.430 39.524 38.000 0.157 0.000 1.323 260 I HN 0.428 nan 8.210 nan 0.000 0.461 261 P HA 0.090 nan 4.420 nan 0.000 0.269 261 P C 0.511 177.765 177.300 -0.078 0.000 1.209 261 P CA -0.129 62.732 63.100 -0.398 0.000 0.776 261 P CB 0.871 32.266 31.700 -0.508 0.000 0.876 262 K N 3.104 123.467 120.400 -0.063 0.000 2.020 262 K HA -0.199 4.117 4.320 -0.006 0.000 0.212 262 K C 1.142 177.747 176.600 0.009 0.000 1.050 262 K CA 2.128 58.420 56.287 0.009 0.000 0.929 262 K CB -0.754 31.739 32.500 -0.012 0.000 0.714 262 K HN 0.544 nan 8.250 nan 0.000 0.443 263 D N -0.451 119.939 120.400 -0.018 0.000 2.332 263 D HA -0.097 4.539 4.640 -0.006 0.000 0.244 263 D C 0.057 176.394 176.300 0.062 0.000 1.136 263 D CA 0.414 54.427 54.000 0.021 0.000 0.884 263 D CB 0.156 40.957 40.800 0.002 0.000 0.906 263 D HN 0.417 nan 8.370 nan 0.000 0.520 264 Q N -0.817 119.025 119.800 0.070 0.000 2.055 264 Q HA 0.036 4.372 4.340 -0.006 0.000 0.226 264 Q C 0.437 176.503 176.000 0.111 0.000 0.805 264 Q CA -0.427 55.443 55.803 0.111 0.000 1.072 264 Q CB 0.232 29.035 28.738 0.108 0.000 1.219 264 Q HN 0.245 nan 8.270 nan 0.000 0.451 265 Y N -0.022 120.244 120.300 -0.057 0.000 2.193 265 Y HA -0.328 4.218 4.550 -0.006 0.000 0.285 265 Y C 1.181 177.017 175.900 -0.105 0.000 1.166 265 Y CA 1.914 59.937 58.100 -0.128 0.000 1.181 265 Y CB 0.031 38.317 38.460 -0.290 0.000 0.976 265 Y HN 0.195 nan 8.280 nan 0.000 0.520 266 Y N -1.507 118.876 120.300 0.137 0.000 2.133 266 Y HA -0.283 4.265 4.550 -0.004 0.000 0.287 266 Y C 2.880 178.784 175.900 0.007 0.000 1.134 266 Y CA 1.324 59.474 58.100 0.084 0.000 1.133 266 Y CB -0.924 37.647 38.460 0.186 0.000 0.987 266 Y HN 0.147 nan 8.280 nan 0.000 0.502 267 C N -0.131 119.278 119.300 0.182 0.000 2.411 267 C HA -0.154 4.302 4.460 -0.006 0.000 0.279 267 C C 2.948 177.962 174.990 0.041 0.000 1.288 267 C CA 1.309 60.384 59.018 0.094 0.000 1.764 267 C CB -1.619 26.158 27.740 0.062 0.000 1.974 267 C HN 0.794 nan 8.230 nan 0.000 0.498 268 G N 0.757 109.537 108.800 -0.033 0.000 2.402 268 G HA2 -0.142 3.814 3.960 -0.006 0.000 0.216 268 G HA3 -0.142 3.814 3.960 -0.006 0.000 0.216 268 G C 1.584 176.460 174.900 -0.040 0.000 1.162 268 G CA 1.504 46.572 45.100 -0.054 0.000 0.777 268 G HN 0.462 nan 8.290 nan 0.000 0.539 269 V N -0.018 119.767 119.914 -0.215 0.000 2.548 269 V HA -0.003 4.114 4.120 -0.006 0.000 0.249 269 V C 2.593 178.717 176.094 0.050 0.000 1.055 269 V CA 1.188 63.415 62.300 -0.121 0.000 1.065 269 V CB -0.748 30.956 31.823 -0.198 0.000 0.681 269 V HN 0.244 nan 8.190 nan 0.000 0.462 270 L N 0.324 121.609 121.223 0.104 0.000 2.017 270 L HA -0.149 4.188 4.340 -0.006 0.000 0.208 270 L C 2.481 179.444 176.870 0.154 0.000 1.073 270 L CA 2.395 57.331 54.840 0.160 0.000 0.745 270 L CB -1.023 41.134 42.059 0.163 0.000 0.894 270 L HN 0.497 nan 8.230 nan 0.000 0.432 271 Y N -0.856 119.476 120.300 0.053 0.000 2.133 271 Y HA -0.227 4.320 4.550 -0.006 0.000 0.287 271 Y C 2.102 178.108 175.900 0.176 0.000 1.134 271 Y CA 1.678 59.816 58.100 0.063 0.000 1.133 271 Y CB -0.848 37.597 38.460 -0.026 0.000 0.987 271 Y HN 0.174 nan 8.280 nan 0.000 0.502 272 F N 0.124 119.746 119.950 -0.546 0.000 2.802 272 F HA -0.045 4.478 4.527 -0.006 0.000 0.300 272 F C 1.344 176.961 175.800 -0.306 0.000 1.168 272 F CA 0.503 58.128 58.000 -0.625 0.000 1.433 272 F CB 0.235 39.069 39.000 -0.276 0.000 1.115 272 F HN 0.173 nan 8.300 nan 0.000 0.582 273 T N -1.442 113.054 114.554 -0.097 0.000 3.499 273 T HA 0.171 4.518 4.350 -0.006 0.000 0.227 273 T C 1.905 176.545 174.700 -0.101 0.000 0.946 273 T CA 0.553 62.599 62.100 -0.090 0.000 1.368 273 T CB -0.914 67.943 68.868 -0.019 0.000 1.227 273 T HN 0.297 nan 8.240 nan 0.000 0.398 274 G N 1.510 110.282 108.800 -0.046 0.000 3.903 274 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.260 274 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.260 274 G C 0.438 175.317 174.900 -0.035 0.000 0.882 274 G CA 1.543 46.629 45.100 -0.024 0.000 0.749 274 G HN 1.151 nan 8.290 nan 0.000 1.415 275 S N -1.229 114.512 115.700 0.067 0.000 2.754 275 S HA 0.238 4.705 4.470 -0.006 0.000 0.302 275 S C 0.496 175.145 174.600 0.081 0.000 0.922 275 S CA 0.727 58.957 58.200 0.051 0.000 0.822 275 S CB 0.261 63.508 63.200 0.078 0.000 1.020 275 S HN 0.827 nan 8.310 nan 0.000 0.475 276 D N 3.663 124.084 120.400 0.036 0.000 2.158 276 D HA -0.164 4.472 4.640 -0.006 0.000 0.197 276 D C 1.856 178.191 176.300 0.058 0.000 0.995 276 D CA 1.217 55.247 54.000 0.049 0.000 0.846 276 D CB -0.165 40.659 40.800 0.040 0.000 0.941 276 D HN 0.467 nan 8.370 nan 0.000 0.456 277 I N 0.417 121.027 120.570 0.065 0.000 2.193 277 I HA -0.136 4.031 4.170 -0.006 0.000 0.240 277 I C 2.490 178.638 176.117 0.052 0.000 1.084 277 I CA 0.409 61.743 61.300 0.057 0.000 1.365 277 I CB -1.362 36.678 38.000 0.067 0.000 1.064 277 I HN -0.065 nan 8.210 nan 0.000 0.410 278 F N 2.867 122.798 119.950 -0.031 0.000 2.091 278 F HA -0.282 4.242 4.527 -0.007 0.000 0.299 278 F C 2.333 178.083 175.800 -0.083 0.000 1.103 278 F CA 1.831 59.797 58.000 -0.058 0.000 1.228 278 F CB -0.441 38.523 39.000 -0.061 0.000 0.984 278 F HN 0.149 nan 8.300 nan 0.000 0.477 279 N N 0.809 119.484 118.700 -0.042 0.000 2.166 279 N HA -0.185 4.551 4.740 -0.006 0.000 0.186 279 N C 2.091 177.494 175.510 -0.177 0.000 1.019 279 N CA 2.195 55.175 53.050 -0.117 0.000 0.856 279 N CB -0.848 37.681 38.487 0.070 0.000 0.993 279 N HN 0.487 nan 8.380 nan 0.000 0.426 280 K N 1.711 122.048 120.400 -0.105 0.000 2.002 280 K HA -0.061 4.256 4.320 -0.006 0.000 0.209 280 K C 1.854 178.370 176.600 -0.139 0.000 1.048 280 K CA 1.480 57.718 56.287 -0.082 0.000 0.930 280 K CB -1.016 31.467 32.500 -0.028 0.000 0.714 280 K HN 0.216 nan 8.250 nan 0.000 0.438 281 N N -0.273 118.313 118.700 -0.191 0.000 2.166 281 N HA -0.101 4.635 4.740 -0.006 0.000 0.186 281 N C 1.899 177.235 175.510 -0.290 0.000 1.019 281 N CA 1.751 54.681 53.050 -0.199 0.000 0.856 281 N CB -0.145 38.229 38.487 -0.189 0.000 0.993 281 N HN 0.565 nan 8.380 nan 0.000 0.426 282 M N 0.718 119.995 119.600 -0.539 0.000 2.123 282 M HA -0.026 4.450 4.480 -0.006 0.000 0.263 282 M C 1.751 177.865 176.300 -0.310 0.000 1.069 282 M CA 1.292 56.221 55.300 -0.618 0.000 1.133 282 M CB 0.147 32.173 32.600 -0.957 0.000 1.356 282 M HN -0.026 nan 8.290 nan 0.000 0.415 283 R N -0.159 120.207 120.500 -0.223 0.000 2.285 283 R HA -0.010 4.327 4.340 -0.006 0.000 0.213 283 R C 2.007 178.272 176.300 -0.058 0.000 1.068 283 R CA 0.868 56.899 56.100 -0.115 0.000 1.004 283 R CB -0.370 29.880 30.300 -0.083 0.000 0.873 283 R HN 0.417 nan 8.270 nan 0.000 0.467 284 A N 0.694 123.474 122.820 -0.067 0.000 1.855 284 A HA -0.132 4.185 4.320 -0.006 0.000 0.213 284 A C 1.819 179.401 177.584 -0.004 0.000 1.195 284 A CA 0.885 52.899 52.037 -0.039 0.000 0.610 284 A CB -0.575 18.390 19.000 -0.057 0.000 0.837 284 A HN 0.226 nan 8.150 nan 0.000 0.444 285 H N 0.055 119.100 119.070 -0.043 0.000 2.251 285 H HA -0.180 4.373 4.556 -0.005 0.000 0.294 285 H C 2.599 177.963 175.328 0.059 0.000 1.078 285 H CA 1.938 58.011 56.048 0.041 0.000 1.246 285 H CB -0.592 29.193 29.762 0.038 0.000 1.358 285 H HN 0.440 nan 8.280 nan 0.000 0.488 286 A N 1.066 123.985 122.820 0.166 0.000 1.944 286 A HA -0.248 4.068 4.320 -0.006 0.000 0.222 286 A C 2.856 180.550 177.584 0.183 0.000 1.237 286 A CA 2.314 54.444 52.037 0.157 0.000 0.668 286 A CB -1.235 17.798 19.000 0.055 0.000 0.830 286 A HN 0.410 nan 8.150 nan 0.000 0.471 287 L N -1.299 119.983 121.223 0.099 0.000 2.093 287 L HA -0.185 4.151 4.340 -0.006 0.000 0.208 287 L C 2.639 179.546 176.870 0.060 0.000 1.085 287 L CA 1.697 56.575 54.840 0.062 0.000 0.755 287 L CB -0.526 41.548 42.059 0.024 0.000 0.904 287 L HN 0.646 nan 8.230 nan 0.000 0.435 288 E N 0.464 120.706 120.200 0.070 0.000 2.038 288 E HA -0.249 4.097 4.350 -0.006 0.000 0.195 288 E C 1.957 178.619 176.600 0.103 0.000 1.000 288 E CA 1.249 57.684 56.400 0.060 0.000 0.803 288 E CB 0.184 29.900 29.700 0.027 0.000 0.750 288 E HN 0.205 nan 8.360 nan 0.000 0.448 289 K N -0.737 119.780 120.400 0.195 0.000 2.365 289 K HA -0.017 4.300 4.320 -0.006 0.000 0.199 289 K C 0.963 177.634 176.600 0.117 0.000 1.045 289 K CA 0.938 57.366 56.287 0.236 0.000 0.962 289 K CB 0.323 33.066 32.500 0.403 0.000 0.759 289 K HN 0.381 nan 8.250 nan 0.000 0.469 290 G N 0.867 109.694 108.800 0.045 0.000 2.288 290 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.205 290 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.205 290 G C -0.349 174.309 174.900 -0.402 0.000 1.071 290 G CA -0.515 44.484 45.100 -0.168 0.000 0.788 290 G HN 0.161 nan 8.290 nan 0.000 0.491 291 F N -0.798 119.164 119.950 0.019 0.000 2.643 291 F HA 0.730 5.254 4.527 -0.006 0.000 0.314 291 F C 0.305 176.093 175.800 -0.020 0.000 1.096 291 F CA -0.734 57.263 58.000 -0.006 0.000 0.953 291 F CB 2.336 41.334 39.000 -0.003 0.000 1.345 291 F HN -0.003 nan 8.300 nan 0.000 0.468 292 T N 2.550 117.220 114.554 0.193 0.000 3.064 292 T HA 0.466 4.812 4.350 -0.006 0.000 0.367 292 T C -0.285 174.437 174.700 0.036 0.000 1.202 292 T CA -0.342 61.804 62.100 0.078 0.000 1.133 292 T CB 0.028 68.923 68.868 0.045 0.000 1.074 292 T HN 0.266 nan 8.240 nan 0.000 0.519 293 I N 3.488 124.058 120.570 0.001 0.000 2.588 293 I HA 0.222 4.389 4.170 -0.006 0.000 0.283 293 I C 0.534 176.622 176.117 -0.049 0.000 1.119 293 I CA -0.036 61.237 61.300 -0.045 0.000 1.419 293 I CB 0.543 38.486 38.000 -0.095 0.000 1.394 293 I HN 0.474 nan 8.210 nan 0.000 0.562 294 N N 3.565 122.232 118.700 -0.056 0.000 3.038 294 N HA 0.173 4.909 4.740 -0.006 0.000 0.307 294 N C 0.332 175.745 175.510 -0.163 0.000 1.441 294 N CA -0.504 52.483 53.050 -0.105 0.000 0.772 294 N CB 1.334 39.795 38.487 -0.043 0.000 1.651 294 N HN 0.575 nan 8.380 nan 0.000 0.593 295 E N -0.445 119.522 120.200 -0.388 0.000 2.474 295 E HA -0.015 4.332 4.350 -0.006 0.000 0.194 295 E C 0.370 176.708 176.600 -0.437 0.000 1.041 295 E CA 0.858 56.975 56.400 -0.471 0.000 0.874 295 E CB 0.101 29.238 29.700 -0.938 0.000 0.914 295 E HN 0.640 nan 8.360 nan 0.000 0.498 296 Y N 1.675 121.931 120.300 -0.072 0.000 2.439 296 Y HA 0.124 4.671 4.550 -0.006 0.000 0.281 296 Y C 1.585 177.468 175.900 -0.029 0.000 1.145 296 Y CA 0.592 58.661 58.100 -0.051 0.000 1.252 296 Y CB 0.527 38.950 38.460 -0.061 0.000 1.271 296 Y HN 0.024 nan 8.280 nan 0.000 0.516 297 T N -1.775 112.861 114.554 0.137 0.000 2.831 297 T HA 0.486 4.833 4.350 -0.006 0.000 0.287 297 T C -1.167 173.537 174.700 0.006 0.000 1.070 297 T CA -0.683 61.453 62.100 0.061 0.000 1.010 297 T CB 2.183 71.083 68.868 0.053 0.000 1.264 297 T HN 0.016 nan 8.240 nan 0.000 0.532 298 I N 1.642 122.189 120.570 -0.038 0.000 2.905 298 I HA 0.319 4.485 4.170 -0.006 0.000 0.297 298 I C 0.277 176.369 176.117 -0.042 0.000 1.358 298 I CA -1.026 60.221 61.300 -0.088 0.000 0.975 298 I CB -0.041 37.811 38.000 -0.246 0.000 1.857 298 I HN 0.695 nan 8.210 nan 0.000 0.612 299 R N 4.766 125.284 120.500 0.030 0.000 2.531 299 R HA 0.607 4.944 4.340 -0.006 0.000 0.273 299 R C -2.718 173.668 176.300 0.143 0.000 1.070 299 R CA -1.437 54.698 56.100 0.060 0.000 1.112 299 R CB 0.182 30.500 30.300 0.031 0.000 1.049 299 R HN 0.214 nan 8.270 nan 0.000 0.508 300 P HA 0.170 nan 4.420 nan 0.000 0.287 300 P C -0.812 176.413 177.300 -0.125 0.000 1.270 300 P CA -0.761 62.304 63.100 -0.058 0.000 0.844 300 P CB 1.059 32.625 31.700 -0.222 0.000 1.068 301 L N 2.222 123.327 121.223 -0.197 0.000 2.410 301 L HA 0.307 4.644 4.340 -0.006 0.000 0.273 301 L C 1.582 178.373 176.870 -0.132 0.000 1.144 301 L CA 0.973 55.737 54.840 -0.125 0.000 0.863 301 L CB -0.179 41.817 42.059 -0.106 0.000 1.140 301 L HN 0.587 nan 8.230 nan 0.000 0.463 302 G N 3.092 111.844 108.800 -0.081 0.000 3.311 302 G HA2 0.330 4.286 3.960 -0.006 0.000 0.169 302 G HA3 0.330 4.286 3.960 -0.006 0.000 0.169 302 G C 0.775 175.642 174.900 -0.055 0.000 1.852 302 G CA 0.063 45.123 45.100 -0.067 0.000 1.010 302 G HN 0.361 nan 8.290 nan 0.000 0.530 303 V N -0.166 119.725 119.914 -0.038 0.000 2.747 303 V HA -0.038 4.078 4.120 -0.006 0.000 0.147 303 V C 2.593 178.671 176.094 -0.027 0.000 0.734 303 V CA 1.738 64.020 62.300 -0.030 0.000 1.291 303 V CB -0.846 30.964 31.823 -0.021 0.000 0.874 303 V HN 0.535 nan 8.190 nan 0.000 0.384 304 T N 0.132 114.673 114.554 -0.021 0.000 3.085 304 T HA 0.244 4.590 4.350 -0.006 0.000 0.263 304 T C 0.774 175.464 174.700 -0.017 0.000 1.127 304 T CA 1.207 63.297 62.100 -0.018 0.000 1.103 304 T CB 0.119 68.979 68.868 -0.014 0.000 0.921 304 T HN 0.951 nan 8.240 nan 0.000 0.510 305 G N 0.683 109.472 108.800 -0.018 0.000 5.362 305 G HA2 0.415 4.372 3.960 -0.006 0.000 0.208 305 G HA3 0.415 4.372 3.960 -0.006 0.000 0.208 305 G C -0.757 174.133 174.900 -0.015 0.000 1.166 305 G CA -0.470 44.621 45.100 -0.015 0.000 0.659 305 G HN 0.292 nan 8.290 nan 0.000 0.249 306 V N 0.007 119.909 119.914 -0.020 0.000 2.777 306 V HA 0.842 4.959 4.120 -0.006 0.000 0.306 306 V C 0.108 176.188 176.094 -0.024 0.000 1.112 306 V CA -0.803 61.486 62.300 -0.018 0.000 0.917 306 V CB 1.455 33.269 31.823 -0.016 0.000 1.018 306 V HN 0.709 nan 8.190 nan 0.000 0.426 307 A N 2.742 125.551 122.820 -0.017 0.000 2.306 307 A HA 0.941 5.257 4.320 -0.006 0.000 0.314 307 A C 0.610 178.188 177.584 -0.010 0.000 1.164 307 A CA 0.327 52.354 52.037 -0.016 0.000 0.822 307 A CB 1.304 20.302 19.000 -0.003 0.000 1.130 307 A HN 1.212 nan 8.150 nan 0.000 0.496 308 G N 0.151 108.945 108.800 -0.010 0.000 3.075 308 G HA2 0.483 4.440 3.960 -0.006 0.000 0.156 308 G HA3 0.483 4.440 3.960 -0.006 0.000 0.156 308 G C -0.463 174.439 174.900 0.003 0.000 1.403 308 G CA -0.389 44.708 45.100 -0.005 0.000 1.033 308 G HN 0.630 nan 8.290 nan 0.000 0.589 309 E N 1.764 121.968 120.200 0.006 0.000 2.338 309 E HA 0.260 4.606 4.350 -0.006 0.000 0.272 309 E C -2.126 174.482 176.600 0.013 0.000 1.029 309 E CA -1.635 54.770 56.400 0.008 0.000 0.872 309 E CB 1.075 30.781 29.700 0.011 0.000 1.015 309 E HN 0.095 nan 8.360 nan 0.000 0.417 310 P HA 0.067 nan 4.420 nan 0.000 0.271 310 P C -0.052 177.236 177.300 -0.020 0.000 1.216 310 P CA -0.341 62.755 63.100 -0.007 0.000 0.771 310 P CB 0.536 32.235 31.700 -0.002 0.000 0.864 311 L N 5.150 126.321 121.223 -0.086 0.000 2.452 311 L HA 0.247 4.583 4.340 -0.006 0.000 0.267 311 L C -1.912 174.916 176.870 -0.069 0.000 1.188 311 L CA -1.321 53.442 54.840 -0.128 0.000 0.821 311 L CB -0.611 41.125 42.059 -0.538 0.000 1.102 311 L HN 0.257 nan 8.230 nan 0.000 0.470 312 P HA 0.314 nan 4.420 nan 0.000 0.292 312 P C -0.941 176.464 177.300 0.175 0.000 1.287 312 P CA -0.369 62.792 63.100 0.101 0.000 0.800 312 P CB 1.358 33.121 31.700 0.105 0.000 0.945 313 V N -0.688 119.321 119.914 0.158 0.000 2.864 313 V HA 0.613 4.730 4.120 -0.006 0.000 0.314 313 V C -0.183 175.970 176.094 0.099 0.000 1.073 313 V CA -0.409 61.989 62.300 0.164 0.000 0.956 313 V CB 2.727 34.651 31.823 0.167 0.000 1.023 313 V HN 0.398 nan 8.190 nan 0.000 0.435 314 D N 0.991 121.335 120.400 -0.093 0.000 2.636 314 D HA 0.324 4.961 4.640 -0.006 0.000 0.270 314 D C -0.062 175.796 176.300 -0.738 0.000 1.430 314 D CA 0.832 54.734 54.000 -0.163 0.000 0.796 314 D CB 1.216 42.012 40.800 -0.007 0.000 1.117 314 D HN 1.023 nan 8.370 nan 0.000 0.480 315 S N -1.686 113.247 115.700 -1.279 0.000 2.686 315 S HA 0.127 4.594 4.470 -0.006 0.000 0.273 315 S C 0.499 174.781 174.600 -0.529 0.000 1.060 315 S CA -0.707 56.754 58.200 -1.230 0.000 0.845 315 S CB 1.374 64.301 63.200 -0.455 0.000 1.086 315 S HN -0.113 nan 8.310 nan 0.000 0.461 316 E N 0.417 120.582 120.200 -0.057 0.000 2.106 316 E HA -0.170 4.177 4.350 -0.006 0.000 0.192 316 E C 1.608 178.458 176.600 0.418 0.000 0.984 316 E CA 1.547 58.141 56.400 0.324 0.000 0.806 316 E CB -0.247 29.768 29.700 0.524 0.000 0.750 316 E HN 0.606 nan 8.360 nan 0.000 0.458 317 Q N 1.035 120.937 119.800 0.169 0.000 2.096 317 Q HA -0.221 4.116 4.340 -0.006 0.000 0.208 317 Q C 1.813 177.898 176.000 0.142 0.000 0.993 317 Q CA 1.630 57.476 55.803 0.071 0.000 0.862 317 Q CB -0.223 28.351 28.738 -0.273 0.000 0.915 317 Q HN 0.263 nan 8.270 nan 0.000 0.416 318 D N -0.231 120.183 120.400 0.024 0.000 2.158 318 D HA -0.164 4.472 4.640 -0.006 0.000 0.197 318 D C 1.821 178.233 176.300 0.187 0.000 0.995 318 D CA 1.162 55.169 54.000 0.012 0.000 0.846 318 D CB -0.057 40.736 40.800 -0.012 0.000 0.941 318 D HN 0.312 nan 8.370 nan 0.000 0.456 319 I N 0.027 120.774 120.570 0.295 0.000 2.202 319 I HA -0.244 3.923 4.170 -0.006 0.000 0.242 319 I C 2.224 178.481 176.117 0.233 0.000 1.091 319 I CA 0.708 62.186 61.300 0.298 0.000 1.368 319 I CB -0.347 37.745 38.000 0.152 0.000 1.058 319 I HN -0.121 nan 8.210 nan 0.000 0.410 320 F N 1.517 121.539 119.950 0.121 0.000 2.095 320 F HA -0.258 4.266 4.527 -0.005 0.000 0.298 320 F C 2.301 178.163 175.800 0.103 0.000 1.104 320 F CA 1.656 59.725 58.000 0.115 0.000 1.232 320 F CB -0.770 38.347 39.000 0.195 0.000 0.987 320 F HN 0.097 nan 8.300 nan 0.000 0.475 321 D N -1.127 119.421 120.400 0.245 0.000 2.228 321 D HA -0.222 4.415 4.640 -0.006 0.000 0.203 321 D C 2.114 178.381 176.300 -0.055 0.000 0.988 321 D CA 1.314 55.343 54.000 0.048 0.000 0.864 321 D CB -0.598 40.146 40.800 -0.093 0.000 0.928 321 D HN 0.348 nan 8.370 nan 0.000 0.469 322 Y N 0.512 120.778 120.300 -0.057 0.000 2.242 322 Y HA -0.073 4.476 4.550 -0.002 0.000 0.291 322 Y C 2.198 177.961 175.900 -0.229 0.000 1.137 322 Y CA 0.666 58.610 58.100 -0.259 0.000 1.181 322 Y CB -0.085 38.058 38.460 -0.530 0.000 0.989 322 Y HN 0.047 nan 8.280 nan 0.000 0.527 323 I N -1.980 118.626 120.570 0.059 0.000 3.904 323 I HA 0.247 4.413 4.170 -0.006 0.000 0.333 323 I C -0.523 175.747 176.117 0.256 0.000 1.361 323 I CA -0.253 61.140 61.300 0.156 0.000 1.116 323 I CB -0.252 37.804 38.000 0.094 0.000 1.028 323 I HN -0.004 nan 8.210 nan 0.000 0.398 324 Q N 0.599 120.524 119.800 0.208 0.000 2.438 324 Q HA -0.176 4.161 4.340 -0.006 0.000 0.356 324 Q C -1.618 174.501 176.000 0.199 0.000 1.438 324 Q CA 1.140 57.044 55.803 0.169 0.000 0.973 324 Q CB -1.416 27.381 28.738 0.099 0.000 1.151 324 Q HN 0.749 nan 8.270 nan 0.000 0.328 325 W N 0.711 122.057 121.300 0.077 0.000 3.107 325 W HA 0.446 5.102 4.660 -0.006 0.000 0.331 325 W C -0.326 176.280 176.519 0.145 0.000 1.204 325 W CA -1.124 56.291 57.345 0.117 0.000 1.184 325 W CB 1.076 30.667 29.460 0.218 0.000 1.421 325 W HN 0.339 nan 8.180 nan 0.000 0.544 326 R N 2.168 122.858 120.500 0.318 0.000 2.343 326 R HA 0.166 4.502 4.340 -0.006 0.000 0.326 326 R C -0.401 176.005 176.300 0.177 0.000 1.055 326 R CA -0.428 55.785 56.100 0.188 0.000 0.961 326 R CB -0.085 30.271 30.300 0.094 0.000 0.978 326 R HN 0.502 nan 8.270 nan 0.000 0.443 327 Y N 3.068 123.300 120.300 -0.113 0.000 2.863 327 Y HA -0.175 4.372 4.550 -0.004 0.000 0.359 327 Y C 0.113 175.774 175.900 -0.398 0.000 1.312 327 Y CA 0.160 57.948 58.100 -0.520 0.000 1.650 327 Y CB 0.198 38.423 38.460 -0.392 0.000 1.201 327 Y HN 0.584 nan 8.280 nan 0.000 0.531 328 R N 6.335 126.138 120.500 -1.162 0.000 2.248 328 R HA 0.115 4.451 4.340 -0.006 0.000 0.337 328 R C -0.506 175.198 176.300 -0.993 0.000 1.106 328 R CA -0.213 55.496 56.100 -0.652 0.000 0.959 328 R CB -0.095 30.112 30.300 -0.155 0.000 1.075 328 R HN 0.763 nan 8.270 nan 0.000 0.480 329 E N 5.629 125.438 120.200 -0.652 0.000 2.417 329 E HA -0.013 4.334 4.350 -0.006 0.000 0.261 329 E C -1.535 174.880 176.600 -0.309 0.000 1.000 329 E CA -1.577 54.597 56.400 -0.377 0.000 0.919 329 E CB 0.871 30.526 29.700 -0.076 0.000 0.955 329 E HN 0.434 nan 8.360 nan 0.000 0.455 330 P HA -0.348 nan 4.420 nan 0.000 0.230 330 P C 1.033 178.212 177.300 -0.201 0.000 1.150 330 P CA 3.053 66.030 63.100 -0.205 0.000 0.933 330 P CB 0.034 31.679 31.700 -0.090 0.000 0.785 331 K N -0.993 119.318 120.400 -0.148 0.000 2.442 331 K HA -0.159 4.158 4.320 -0.006 0.000 0.198 331 K C 1.550 178.074 176.600 -0.126 0.000 1.044 331 K CA 2.136 58.348 56.287 -0.124 0.000 0.948 331 K CB -1.423 31.020 32.500 -0.094 0.000 0.762 331 K HN 0.260 nan 8.250 nan 0.000 0.472 332 D N -0.855 119.446 120.400 -0.166 0.000 2.366 332 D HA 0.097 4.734 4.640 -0.006 0.000 0.205 332 D C 0.822 177.006 176.300 -0.193 0.000 1.022 332 D CA 0.005 53.920 54.000 -0.142 0.000 0.868 332 D CB 0.319 41.040 40.800 -0.133 0.000 0.953 332 D HN 0.408 nan 8.370 nan 0.000 0.514 333 R N 0.488 120.774 120.500 -0.356 0.000 3.385 333 R HA 0.220 4.557 4.340 -0.006 0.000 0.236 333 R C 0.008 176.173 176.300 -0.225 0.000 1.663 333 R CA 0.027 55.774 56.100 -0.588 0.000 1.444 333 R CB -0.050 29.651 30.300 -0.999 0.000 1.218 333 R HN -0.036 nan 8.270 nan 0.000 0.575 334 S N 0.000 115.653 115.700 -0.078 0.000 2.498 334 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 334 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 334 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517