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 2opi_1_B DATA FIRST_RESID 2 DATA SEQUENCE ITDEHIELFL AQAHRYGDAK LXLCSSGNLS WRIGEEALIS GTGSWVPTLA DATA SEQUENCE KEKVSICNIA SGTPTNGVKP SXESTFHLGV LRERPDVNVV LHFQSEYATA DATA SEQUENCE ISCXKNKPTN FNVTAEIPCH VGSEIPVIPY YRPGSPELAK AVVEAXLKHN DATA SEQUENCE SVLLTNHGQV VCGKDFDQVY ERATFFEXAC RIIVQSGGDY SVLTPEEIED DATA SEQUENCE LEIYVLGK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.178 176.117 0.101 0.000 1.063 2 I CA 0.000 61.311 61.300 0.018 0.000 1.566 2 I CB 0.000 37.939 38.000 -0.101 0.000 1.214 3 T N -1.149 113.537 114.554 0.220 0.000 2.936 3 T HA 0.335 4.685 4.350 0.000 0.000 0.282 3 T C 0.578 175.319 174.700 0.067 0.000 1.003 3 T CA -0.736 61.414 62.100 0.084 0.000 1.005 3 T CB 1.639 70.512 68.868 0.008 0.000 1.097 3 T HN 0.513 nan 8.240 nan 0.000 0.532 4 D N -0.102 120.314 120.400 0.026 0.000 2.309 4 D HA -0.114 4.526 4.640 0.000 0.000 0.212 4 D C 1.581 177.892 176.300 0.019 0.000 0.968 4 D CA 0.813 54.831 54.000 0.030 0.000 0.882 4 D CB 0.004 40.815 40.800 0.018 0.000 0.918 4 D HN 0.818 nan 8.370 nan 0.000 0.503 5 E N 0.220 120.391 120.200 -0.049 0.000 2.077 5 E HA -0.205 4.145 4.350 0.000 0.000 0.193 5 E C 1.608 178.182 176.600 -0.044 0.000 0.989 5 E CA 0.990 57.328 56.400 -0.104 0.000 0.800 5 E CB 0.075 29.635 29.700 -0.232 0.000 0.746 5 E HN 0.467 nan 8.360 nan 0.000 0.452 6 H N -0.220 118.928 119.070 0.130 0.000 2.363 6 H HA -0.021 4.535 4.556 0.000 0.000 0.301 6 H C 2.100 177.629 175.328 0.336 0.000 1.074 6 H CA 1.487 57.681 56.048 0.243 0.000 1.354 6 H CB 0.046 29.805 29.762 -0.004 0.000 1.397 6 H HN 0.187 nan 8.280 nan 0.000 0.516 7 I N 0.638 121.380 120.570 0.286 0.000 2.394 7 I HA -0.183 3.987 4.170 0.000 0.000 0.251 7 I C 2.034 178.286 176.117 0.226 0.000 1.136 7 I CA 0.982 62.427 61.300 0.241 0.000 1.425 7 I CB -0.096 37.980 38.000 0.126 0.000 1.079 7 I HN 0.278 nan 8.210 nan 0.000 0.425 8 E N 0.781 121.067 120.200 0.143 0.000 2.107 8 E HA -0.134 4.216 4.350 0.000 0.000 0.191 8 E C 2.295 178.906 176.600 0.019 0.000 0.982 8 E CA 1.009 57.446 56.400 0.062 0.000 0.809 8 E CB -0.115 29.601 29.700 0.027 0.000 0.756 8 E HN 0.480 nan 8.360 nan 0.000 0.459 9 L N -0.050 121.224 121.223 0.085 0.000 2.109 9 L HA -0.101 4.239 4.340 0.000 0.000 0.207 9 L C 2.329 179.082 176.870 -0.195 0.000 1.086 9 L CA 0.558 55.374 54.840 -0.040 0.000 0.760 9 L CB -0.179 41.926 42.059 0.077 0.000 0.910 9 L HN 0.033 nan 8.230 nan 0.000 0.437 10 F N 0.129 120.041 119.950 -0.063 0.000 2.095 10 F HA -0.281 4.246 4.527 0.000 0.000 0.298 10 F C 2.077 177.738 175.800 -0.231 0.000 1.104 10 F CA 1.699 59.647 58.000 -0.087 0.000 1.232 10 F CB -0.184 39.002 39.000 0.309 0.000 0.987 10 F HN -0.068 nan 8.300 nan 0.000 0.475 11 L N -0.194 120.961 121.223 -0.114 0.000 1.989 11 L HA -0.251 4.089 4.340 0.000 0.000 0.211 11 L C 2.813 179.199 176.870 -0.807 0.000 1.071 11 L CA 1.416 56.026 54.840 -0.384 0.000 0.749 11 L CB -1.343 40.587 42.059 -0.214 0.000 0.890 11 L HN 0.231 nan 8.230 nan 0.000 0.431 12 A N -0.954 121.510 122.820 -0.593 0.000 1.978 12 A HA -0.223 4.097 4.320 0.000 0.000 0.220 12 A C 2.236 179.476 177.584 -0.573 0.000 1.170 12 A CA 1.354 53.074 52.037 -0.528 0.000 0.636 12 A CB -0.361 18.446 19.000 -0.321 0.000 0.810 12 A HN 0.423 nan 8.150 nan 0.000 0.448 13 Q N -0.549 118.802 119.800 -0.749 0.000 2.079 13 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 13 Q C 2.450 177.931 176.000 -0.867 0.000 0.974 13 Q CA 1.573 56.794 55.803 -0.970 0.000 0.840 13 Q CB -0.798 27.062 28.738 -1.463 0.000 0.898 13 Q HN 0.656 nan 8.270 nan 0.000 0.430 14 A N 0.489 122.918 122.820 -0.652 0.000 1.902 14 A HA -0.211 4.109 4.320 0.000 0.000 0.217 14 A C 1.780 179.307 177.584 -0.094 0.000 1.181 14 A CA 1.637 53.484 52.037 -0.316 0.000 0.623 14 A CB -0.915 17.895 19.000 -0.317 0.000 0.818 14 A HN 0.531 nan 8.150 nan 0.000 0.443 15 H N -1.380 117.570 119.070 -0.200 0.000 2.357 15 H HA -0.092 4.464 4.556 0.000 0.000 0.301 15 H C 2.397 177.646 175.328 -0.131 0.000 1.082 15 H CA 1.066 57.042 56.048 -0.119 0.000 1.342 15 H CB -0.032 29.664 29.762 -0.110 0.000 1.389 15 H HN 0.448 nan 8.280 nan 0.000 0.511 16 R N 1.153 121.567 120.500 -0.144 0.000 2.083 16 R HA -0.185 4.155 4.340 0.000 0.000 0.237 16 R C 1.643 177.925 176.300 -0.032 0.000 1.137 16 R CA 1.725 57.715 56.100 -0.185 0.000 0.951 16 R CB -0.472 29.582 30.300 -0.409 0.000 0.851 16 R HN 0.448 nan 8.270 nan 0.000 0.434 17 Y N -0.544 119.775 120.300 0.031 0.000 2.256 17 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 17 Y C 2.494 178.398 175.900 0.007 0.000 1.155 17 Y CA 0.468 58.579 58.100 0.018 0.000 1.203 17 Y CB -0.291 38.146 38.460 -0.038 0.000 0.980 17 Y HN 0.332 nan 8.280 nan 0.000 0.530 18 G N -0.241 108.652 108.800 0.156 0.000 2.403 18 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 18 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 18 G C 1.069 176.013 174.900 0.073 0.000 1.154 18 G CA 0.991 46.153 45.100 0.103 0.000 0.784 18 G HN 0.268 nan 8.290 nan 0.000 0.538 19 D N 1.049 121.490 120.400 0.068 0.000 2.224 19 D HA 0.031 4.671 4.640 0.000 0.000 0.205 19 D C 2.575 178.915 176.300 0.067 0.000 0.965 19 D CA 0.973 55.003 54.000 0.051 0.000 0.852 19 D CB -0.151 40.667 40.800 0.031 0.000 0.947 19 D HN 0.330 nan 8.370 nan 0.000 0.494 20 A N 0.406 123.289 122.820 0.105 0.000 2.208 20 A HA -0.032 4.288 4.320 0.000 0.000 0.209 20 A C 0.815 178.420 177.584 0.035 0.000 1.161 20 A CA 0.280 52.372 52.037 0.092 0.000 0.782 20 A CB -0.053 19.025 19.000 0.130 0.000 0.816 20 A HN 0.020 nan 8.150 nan 0.000 0.477 21 K N -1.247 119.178 120.400 0.043 0.000 3.230 21 K HA -0.157 4.163 4.320 0.000 0.000 0.285 21 K C -0.106 176.513 176.600 0.031 0.000 1.196 21 K CA 0.645 56.950 56.287 0.030 0.000 0.838 21 K CB -2.483 30.031 32.500 0.023 0.000 1.262 21 K HN 0.562 nan 8.250 nan 0.000 0.492 25 C N 0.384 119.443 119.300 -0.402 0.000 0.444 25 C HA -0.290 4.170 4.460 0.000 0.000 0.029 25 C C 2.018 176.513 174.990 -0.826 0.000 0.241 25 C CA 1.221 59.665 59.018 -0.957 0.000 0.521 25 C CB -1.708 25.317 27.740 -1.192 0.000 3.212 25 C HN 1.157 nan 8.230 nan 0.000 1.115 26 S N 1.461 116.683 115.700 -0.797 0.000 2.572 26 S HA 0.415 4.885 4.470 0.000 0.000 0.228 26 S C 0.100 174.612 174.600 -0.146 0.000 0.963 26 S CA 0.710 58.683 58.200 -0.378 0.000 0.939 26 S CB -0.171 62.893 63.200 -0.226 0.000 0.804 26 S HN 1.433 nan 8.310 nan 0.000 0.480 27 S N 0.503 116.108 115.700 -0.158 0.000 2.617 27 S HA 0.822 5.292 4.470 0.000 0.000 0.283 27 S C 0.668 175.191 174.600 -0.128 0.000 1.189 27 S CA -0.200 57.944 58.200 -0.093 0.000 1.036 27 S CB 0.698 63.857 63.200 -0.067 0.000 1.014 27 S HN 1.645 nan 8.310 nan 0.000 0.522 28 G N 1.226 109.869 108.800 -0.262 0.000 2.781 28 G HA2 0.033 3.993 3.960 0.000 0.000 0.683 28 G HA3 0.033 3.993 3.960 0.000 0.000 0.683 28 G C -1.092 173.763 174.900 -0.076 0.000 1.390 28 G CA -0.485 44.399 45.100 -0.360 0.000 0.850 28 G HN 1.503 nan 8.290 nan 0.000 0.557 29 N N -1.505 117.235 118.700 0.067 0.000 3.043 29 N HA 0.573 5.313 4.740 0.000 0.000 0.243 29 N C -1.833 173.840 175.510 0.272 0.000 1.347 29 N CA -0.900 52.233 53.050 0.137 0.000 0.896 29 N CB 2.438 40.955 38.487 0.050 0.000 1.501 29 N HN 1.116 nan 8.380 nan 0.000 0.504 30 L N 0.778 122.137 121.223 0.227 0.000 2.401 30 L HA 0.743 5.083 4.340 0.000 0.000 0.266 30 L C -0.876 176.296 176.870 0.503 0.000 0.991 30 L CA -0.075 55.007 54.840 0.404 0.000 0.818 30 L CB 2.014 44.220 42.059 0.245 0.000 1.321 30 L HN 0.921 nan 8.230 nan 0.000 0.413 31 S N 2.261 118.355 115.700 0.657 0.000 2.595 31 S HA 0.806 5.276 4.470 0.000 0.000 0.281 31 S C -1.900 173.113 174.600 0.689 0.000 1.117 31 S CA -0.629 57.941 58.200 0.617 0.000 0.873 31 S CB 1.805 65.299 63.200 0.490 0.000 1.108 31 S HN 0.775 nan 8.310 nan 0.000 0.477 32 W N 2.787 124.262 121.300 0.291 0.000 3.132 32 W HA 0.460 5.120 4.660 0.000 0.000 0.337 32 W C -0.894 175.647 176.519 0.038 0.000 1.082 32 W CA -1.100 56.361 57.345 0.193 0.000 1.242 32 W CB 1.400 31.105 29.460 0.408 0.000 1.354 32 W HN 1.009 nan 8.180 nan 0.000 0.461 33 R N 5.845 126.409 120.500 0.107 0.000 2.316 33 R HA 0.463 4.803 4.340 0.000 0.000 0.314 33 R C -1.161 174.866 176.300 -0.454 0.000 1.069 33 R CA 0.065 56.084 56.100 -0.136 0.000 0.959 33 R CB 0.276 30.567 30.300 -0.015 0.000 0.987 33 R HN 0.488 nan 8.270 nan 0.000 0.446 34 I N 5.837 126.106 120.570 -0.502 0.000 2.420 34 I HA 0.283 4.454 4.170 0.000 0.000 0.282 34 I C 0.928 176.853 176.117 -0.320 0.000 1.019 34 I CA 0.193 61.166 61.300 -0.545 0.000 1.130 34 I CB 1.729 39.248 38.000 -0.800 0.000 1.262 34 I HN 1.036 nan 8.210 nan 0.000 0.454 35 G N 4.693 113.361 108.800 -0.220 0.000 2.602 35 G HA2 -0.356 3.604 3.960 0.000 0.000 0.310 35 G HA3 -0.356 3.604 3.960 0.000 0.000 0.310 35 G C 0.875 175.707 174.900 -0.112 0.000 1.183 35 G CA 0.748 45.763 45.100 -0.142 0.000 0.979 35 G HN 0.613 nan 8.290 nan 0.000 0.545 36 E N 1.408 121.547 120.200 -0.102 0.000 2.479 36 E HA 0.234 4.584 4.350 0.000 0.000 0.193 36 E C 0.734 177.285 176.600 -0.082 0.000 1.049 36 E CA 0.455 56.809 56.400 -0.076 0.000 0.870 36 E CB 0.071 29.734 29.700 -0.061 0.000 0.944 36 E HN 0.604 nan 8.360 nan 0.000 0.492 37 E N -0.675 119.455 120.200 -0.116 0.000 2.378 37 E HA 0.670 5.020 4.350 0.000 0.000 0.265 37 E C -1.313 175.197 176.600 -0.150 0.000 0.932 37 E CA -0.967 55.362 56.400 -0.119 0.000 0.795 37 E CB 2.097 31.721 29.700 -0.126 0.000 1.296 37 E HN 0.052 nan 8.360 nan 0.000 0.438 38 A N 1.313 124.057 122.820 -0.127 0.000 2.435 38 A HA 0.618 4.938 4.320 0.000 0.000 0.304 38 A C -1.226 176.259 177.584 -0.165 0.000 1.064 38 A CA -0.678 51.284 52.037 -0.125 0.000 0.727 38 A CB 0.806 19.790 19.000 -0.027 0.000 1.284 38 A HN 0.473 nan 8.150 nan 0.000 0.415 39 L N 1.993 123.076 121.223 -0.234 0.000 2.276 39 L HA 0.522 4.862 4.340 0.000 0.000 0.286 39 L C -1.085 175.612 176.870 -0.288 0.000 1.061 39 L CA -0.297 54.292 54.840 -0.420 0.000 0.807 39 L CB 0.928 42.464 42.059 -0.872 0.000 1.177 39 L HN 0.552 nan 8.230 nan 0.000 0.429 40 I N 1.496 121.973 120.570 -0.155 0.000 2.545 40 I HA 0.243 4.413 4.170 0.000 0.000 0.292 40 I C 0.257 176.449 176.117 0.125 0.000 1.040 40 I CA -0.324 60.993 61.300 0.028 0.000 1.068 40 I CB 2.241 40.203 38.000 -0.063 0.000 1.251 40 I HN 0.554 nan 8.210 nan 0.000 0.424 41 S N 2.933 118.791 115.700 0.265 0.000 2.549 41 S HA 0.437 4.907 4.470 0.000 0.000 0.286 41 S C 0.452 175.114 174.600 0.103 0.000 1.314 41 S CA -0.555 57.785 58.200 0.233 0.000 1.062 41 S CB 0.499 63.823 63.200 0.207 0.000 0.865 41 S HN 0.908 nan 8.310 nan 0.000 0.498 42 G N 1.079 109.944 108.800 0.108 0.000 2.527 42 G HA2 0.395 4.355 3.960 0.000 0.000 0.248 42 G HA3 0.395 4.355 3.960 0.000 0.000 0.248 42 G C 0.074 175.015 174.900 0.069 0.000 1.231 42 G CA -0.554 44.588 45.100 0.069 0.000 0.838 42 G HN 0.916 nan 8.290 nan 0.000 0.570 43 T N -0.390 114.195 114.554 0.050 0.000 2.934 43 T HA 0.373 4.723 4.350 0.000 0.000 0.306 43 T C 1.682 176.431 174.700 0.082 0.000 1.042 43 T CA 1.698 63.832 62.100 0.057 0.000 1.145 43 T CB -0.078 68.815 68.868 0.042 0.000 0.982 43 T HN 2.029 nan 8.240 nan 0.000 0.544 44 G N 3.353 112.213 108.800 0.101 0.000 2.166 44 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 44 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 44 G C 0.244 175.274 174.900 0.217 0.000 0.986 44 G CA 0.613 45.797 45.100 0.139 0.000 0.683 44 G HN 1.492 nan 8.290 nan 0.000 0.527 45 S N -1.005 114.821 115.700 0.210 0.000 2.654 45 S HA 0.678 5.148 4.470 0.000 0.000 0.283 45 S C -0.296 174.550 174.600 0.410 0.000 1.180 45 S CA -0.793 57.573 58.200 0.277 0.000 1.021 45 S CB 1.312 64.618 63.200 0.178 0.000 1.018 45 S HN 0.439 nan 8.310 nan 0.000 0.532 46 W N 2.447 123.773 121.300 0.043 0.000 2.357 46 W HA 0.442 5.103 4.660 0.000 0.000 0.317 46 W C 0.943 177.496 176.519 0.056 0.000 1.101 46 W CA -1.746 55.622 57.345 0.039 0.000 1.380 46 W CB -0.119 29.356 29.460 0.024 0.000 1.266 46 W HN 0.526 nan 8.180 nan 0.000 0.419 47 V N 5.782 125.831 119.914 0.223 0.000 2.343 47 V HA -0.224 3.896 4.120 0.000 0.000 0.247 47 V C -0.516 175.694 176.094 0.194 0.000 1.051 47 V CA 1.739 64.144 62.300 0.174 0.000 1.036 47 V CB -1.456 30.441 31.823 0.123 0.000 0.654 47 V HN 0.295 nan 8.190 nan 0.000 0.451 48 P HA -0.124 nan 4.420 nan 0.000 0.216 48 P C 1.190 178.561 177.300 0.118 0.000 1.153 48 P CA 2.088 65.278 63.100 0.150 0.000 0.858 48 P CB -0.183 31.584 31.700 0.112 0.000 0.789 49 T N -4.224 110.415 114.554 0.142 0.000 3.308 49 T HA 0.310 4.660 4.350 0.000 0.000 0.270 49 T C 0.125 174.881 174.700 0.094 0.000 0.992 49 T CA -0.694 61.389 62.100 -0.028 0.000 0.931 49 T CB -1.035 67.844 68.868 0.019 0.000 1.142 49 T HN -0.196 nan 8.240 nan 0.000 0.525 50 L N 2.842 124.238 121.223 0.287 0.000 2.615 50 L HA 0.475 4.815 4.340 0.000 0.000 0.271 50 L C 1.277 178.287 176.870 0.232 0.000 1.183 50 L CA 1.002 55.997 54.840 0.259 0.000 0.933 50 L CB -0.939 41.244 42.059 0.207 0.000 1.199 50 L HN 0.657 nan 8.230 nan 0.000 0.487 51 A N 3.942 126.845 122.820 0.139 0.000 5.275 51 A HA -0.431 3.890 4.320 0.000 0.000 0.375 51 A C 1.557 179.206 177.584 0.108 0.000 1.552 51 A CA 3.033 55.133 52.037 0.105 0.000 0.785 51 A CB -1.335 17.735 19.000 0.116 0.000 1.536 51 A HN 1.402 nan 8.150 nan 0.000 0.439 52 K N -3.237 117.233 120.400 0.116 0.000 3.364 52 K HA -0.174 4.146 4.320 0.000 0.000 0.444 52 K C 0.928 177.571 176.600 0.071 0.000 0.351 52 K CA 2.295 58.639 56.287 0.094 0.000 1.959 52 K CB -1.844 30.701 32.500 0.074 0.000 0.547 52 K HN 0.605 nan 8.250 nan 0.000 0.423 53 E N 0.881 121.114 120.200 0.055 0.000 2.285 53 E HA 0.104 4.454 4.350 0.000 0.000 0.194 53 E C 0.056 176.682 176.600 0.043 0.000 0.997 53 E CA 1.273 57.696 56.400 0.038 0.000 0.845 53 E CB 0.174 29.887 29.700 0.022 0.000 0.782 53 E HN 0.411 nan 8.360 nan 0.000 0.491 54 K N 0.435 120.873 120.400 0.063 0.000 2.981 54 K HA 0.260 4.580 4.320 0.000 0.000 0.213 54 K C -0.942 175.718 176.600 0.101 0.000 1.154 54 K CA -0.147 56.182 56.287 0.071 0.000 1.111 54 K CB 1.454 33.997 32.500 0.072 0.000 0.975 54 K HN -0.129 nan 8.250 nan 0.000 0.462 55 V N 1.305 121.275 119.914 0.093 0.000 2.370 55 V HA 0.153 4.273 4.120 0.000 0.000 0.279 55 V C 0.051 176.158 176.094 0.021 0.000 1.029 55 V CA -0.559 61.797 62.300 0.093 0.000 0.870 55 V CB 1.421 33.307 31.823 0.105 0.000 0.984 55 V HN 0.302 nan 8.190 nan 0.000 0.451 56 S N 5.744 121.445 115.700 0.001 0.000 2.578 56 S HA 0.737 5.207 4.470 0.000 0.000 0.283 56 S C -0.615 173.943 174.600 -0.071 0.000 1.195 56 S CA -0.538 57.646 58.200 -0.026 0.000 1.050 56 S CB 0.699 63.890 63.200 -0.016 0.000 1.012 56 S HN 0.525 nan 8.310 nan 0.000 0.511 57 I N 3.588 124.118 120.570 -0.066 0.000 2.406 57 I HA 0.441 4.611 4.170 0.000 0.000 0.290 57 I C -0.669 175.409 176.117 -0.065 0.000 0.999 57 I CA -0.578 60.670 61.300 -0.087 0.000 1.124 57 I CB 1.581 39.529 38.000 -0.087 0.000 1.289 57 I HN 0.576 nan 8.210 nan 0.000 0.441 58 C N 4.143 123.403 119.300 -0.068 0.000 2.779 58 C HA 0.391 4.851 4.460 0.000 0.000 0.314 58 C C 0.144 175.103 174.990 -0.052 0.000 1.231 58 C CA -0.918 58.070 59.018 -0.049 0.000 1.652 58 C CB 1.804 29.521 27.740 -0.037 0.000 2.198 58 C HN 0.694 nan 8.230 nan 0.000 0.483 59 N N 1.637 120.313 118.700 -0.040 0.000 2.430 59 N HA 0.190 4.930 4.740 0.000 0.000 0.265 59 N C 1.125 176.618 175.510 -0.027 0.000 1.100 59 N CA -0.202 52.825 53.050 -0.038 0.000 0.961 59 N CB 0.587 39.054 38.487 -0.032 0.000 1.075 59 N HN 0.599 nan 8.380 nan 0.000 0.478 60 I N 2.587 123.140 120.570 -0.028 0.000 2.194 60 I HA -0.302 3.868 4.170 0.000 0.000 0.246 60 I C 2.106 178.220 176.117 -0.005 0.000 1.093 60 I CA 1.270 62.562 61.300 -0.012 0.000 1.355 60 I CB -1.024 36.968 38.000 -0.014 0.000 1.046 60 I HN 0.543 nan 8.210 nan 0.000 0.413 61 A N -0.082 122.732 122.820 -0.011 0.000 1.854 61 A HA -0.031 4.289 4.320 0.000 0.000 0.214 61 A C 1.714 179.295 177.584 -0.005 0.000 1.192 61 A CA 1.114 53.147 52.037 -0.007 0.000 0.611 61 A CB -0.358 18.635 19.000 -0.011 0.000 0.832 61 A HN 0.363 nan 8.150 nan 0.000 0.442 62 S N 0.173 115.868 115.700 -0.009 0.000 2.252 62 S HA 0.422 4.892 4.470 0.000 0.000 0.180 62 S C 0.627 175.222 174.600 -0.009 0.000 1.534 62 S CA -0.127 58.069 58.200 -0.007 0.000 1.141 62 S CB 0.558 63.753 63.200 -0.008 0.000 1.122 62 S HN 0.675 nan 8.310 nan 0.000 0.475 63 G N 3.203 111.999 108.800 -0.006 0.000 2.872 63 G HA2 0.019 3.979 3.960 0.000 0.000 0.246 63 G HA3 0.019 3.979 3.960 0.000 0.000 0.246 63 G C 0.477 175.370 174.900 -0.012 0.000 0.789 63 G CA -0.035 45.060 45.100 -0.008 0.000 1.940 63 G HN 0.557 nan 8.290 nan 0.000 0.573 64 T N -0.210 114.336 114.554 -0.014 0.000 2.829 64 T HA 0.572 4.922 4.350 0.000 0.000 0.282 64 T C -2.451 172.237 174.700 -0.020 0.000 0.990 64 T CA -2.138 59.953 62.100 -0.015 0.000 1.028 64 T CB 2.645 71.505 68.868 -0.012 0.000 0.951 64 T HN 0.044 nan 8.240 nan 0.000 0.460 65 P HA 0.097 nan 4.420 nan 0.000 0.265 65 P C 0.873 178.159 177.300 -0.023 0.000 1.193 65 P CA -0.127 62.959 63.100 -0.024 0.000 0.765 65 P CB 0.805 32.493 31.700 -0.019 0.000 0.823 66 T N -1.040 113.496 114.554 -0.029 0.000 2.990 66 T HA -0.018 4.332 4.350 0.000 0.000 0.249 66 T C 1.079 175.764 174.700 -0.025 0.000 1.039 66 T CA 0.459 62.542 62.100 -0.028 0.000 1.036 66 T CB -0.820 68.027 68.868 -0.034 0.000 0.994 66 T HN 0.503 nan 8.240 nan 0.000 0.489 67 N N 0.674 119.358 118.700 -0.026 0.000 2.336 67 N HA 0.312 5.052 4.740 0.000 0.000 0.189 67 N C 1.461 176.963 175.510 -0.013 0.000 1.113 67 N CA 0.204 53.242 53.050 -0.021 0.000 0.858 67 N CB -0.166 38.306 38.487 -0.025 0.000 0.970 67 N HN 0.448 nan 8.380 nan 0.000 0.471 68 G N -0.015 108.778 108.800 -0.012 0.000 2.176 68 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 68 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 68 G C -0.381 174.517 174.900 -0.003 0.000 1.024 68 G CA 0.372 45.468 45.100 -0.007 0.000 0.755 68 G HN 0.261 nan 8.290 nan 0.000 0.507 69 V N 0.065 119.976 119.914 -0.004 0.000 2.495 69 V HA 0.453 4.573 4.120 0.000 0.000 0.298 69 V C 0.660 176.755 176.094 0.002 0.000 1.031 69 V CA -1.092 61.210 62.300 0.002 0.000 0.871 69 V CB 1.892 33.719 31.823 0.006 0.000 0.988 69 V HN 0.339 nan 8.190 nan 0.000 0.432 70 K N 6.683 127.087 120.400 0.007 0.000 2.379 70 K HA 0.286 4.606 4.320 0.000 0.000 0.284 70 K C -2.260 174.343 176.600 0.006 0.000 1.044 70 K CA -1.205 55.086 56.287 0.006 0.000 0.974 70 K CB 0.901 33.408 32.500 0.012 0.000 0.962 70 K HN 0.422 nan 8.250 nan 0.000 0.474 71 P HA 0.002 nan 4.420 nan 0.000 0.276 71 P C -0.268 177.021 177.300 -0.019 0.000 1.261 71 P CA -0.502 62.587 63.100 -0.018 0.000 0.800 71 P CB 1.106 32.785 31.700 -0.036 0.000 1.066 75 S N -0.637 114.917 115.700 -0.243 0.000 2.469 75 S HA -0.172 4.298 4.470 0.000 0.000 0.238 75 S C 1.803 176.339 174.600 -0.107 0.000 0.998 75 S CA 1.632 59.719 58.200 -0.188 0.000 0.957 75 S CB -0.415 62.717 63.200 -0.113 0.000 0.764 75 S HN 0.161 nan 8.310 nan 0.000 0.514 76 T N 2.470 116.966 114.554 -0.097 0.000 2.777 76 T HA -0.014 4.337 4.350 0.000 0.000 0.266 76 T C 1.426 176.166 174.700 0.068 0.000 1.040 76 T CA 1.545 63.644 62.100 -0.001 0.000 1.141 76 T CB -0.666 68.221 68.868 0.032 0.000 0.868 76 T HN 0.816 nan 8.240 nan 0.000 0.444 77 F N 0.244 120.250 119.950 0.093 0.000 2.456 77 F HA 0.197 4.724 4.527 0.000 0.000 0.298 77 F C 2.342 178.179 175.800 0.062 0.000 1.104 77 F CA 0.389 58.422 58.000 0.054 0.000 1.435 77 F CB -0.663 38.343 39.000 0.009 0.000 1.078 77 F HN 0.159 nan 8.300 nan 0.000 0.546 78 H N 1.413 120.408 119.070 -0.126 0.000 2.299 78 H HA -0.037 4.519 4.556 0.000 0.000 0.302 78 H C 2.228 177.596 175.328 0.066 0.000 1.078 78 H CA 2.317 58.375 56.048 0.016 0.000 1.323 78 H CB -0.154 29.555 29.762 -0.087 0.000 1.381 78 H HN 0.375 nan 8.280 nan 0.000 0.498 79 L N -0.504 120.809 121.223 0.151 0.000 2.109 79 L HA -0.026 4.314 4.340 0.000 0.000 0.207 79 L C 2.898 179.817 176.870 0.082 0.000 1.086 79 L CA 0.756 55.653 54.840 0.095 0.000 0.760 79 L CB -0.677 41.414 42.059 0.053 0.000 0.910 79 L HN 0.270 nan 8.230 nan 0.000 0.437 80 G N 0.236 109.093 108.800 0.094 0.000 2.476 80 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 80 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 80 G C 1.607 176.555 174.900 0.080 0.000 1.164 80 G CA 1.109 46.260 45.100 0.085 0.000 0.768 80 G HN 0.170 nan 8.290 nan 0.000 0.560 81 V N 0.851 120.826 119.914 0.102 0.000 2.332 81 V HA -0.151 3.969 4.120 0.000 0.000 0.248 81 V C 2.938 179.070 176.094 0.063 0.000 1.055 81 V CA 1.631 63.978 62.300 0.079 0.000 1.038 81 V CB -0.383 31.492 31.823 0.086 0.000 0.651 81 V HN 0.359 nan 8.190 nan 0.000 0.450 82 L N -0.961 120.305 121.223 0.072 0.000 2.093 82 L HA -0.148 4.192 4.340 0.000 0.000 0.208 82 L C 2.757 179.650 176.870 0.038 0.000 1.085 82 L CA 1.503 56.378 54.840 0.058 0.000 0.755 82 L CB -0.530 41.570 42.059 0.068 0.000 0.904 82 L HN 0.209 nan 8.230 nan 0.000 0.435 83 R N -0.102 120.420 120.500 0.036 0.000 2.073 83 R HA -0.209 4.131 4.340 0.000 0.000 0.234 83 R C 2.260 178.572 176.300 0.021 0.000 1.134 83 R CA 1.652 57.766 56.100 0.024 0.000 0.952 83 R CB -0.177 30.137 30.300 0.023 0.000 0.850 83 R HN 0.358 nan 8.270 nan 0.000 0.433 84 E N 0.167 120.383 120.200 0.027 0.000 2.110 84 E HA -0.129 4.221 4.350 0.000 0.000 0.193 84 E C 0.022 176.633 176.600 0.018 0.000 0.988 84 E CA 0.877 57.290 56.400 0.022 0.000 0.804 84 E CB 0.367 30.084 29.700 0.028 0.000 0.745 84 E HN -0.007 nan 8.360 nan 0.000 0.458 85 R N 0.265 120.778 120.500 0.022 0.000 2.402 85 R HA 0.189 4.529 4.340 0.000 0.000 0.290 85 R C -2.237 174.075 176.300 0.020 0.000 1.321 85 R CA -1.796 54.315 56.100 0.019 0.000 1.283 85 R CB 1.087 31.401 30.300 0.023 0.000 1.111 85 R HN 0.124 nan 8.270 nan 0.000 0.578 86 P HA -0.155 nan 4.420 nan 0.000 0.219 86 P C 0.678 177.987 177.300 0.015 0.000 1.146 86 P CA 1.147 64.254 63.100 0.011 0.000 0.808 86 P CB 0.295 31.998 31.700 0.006 0.000 0.779 87 D N -1.349 119.060 120.400 0.015 0.000 2.317 87 D HA -0.026 4.614 4.640 0.000 0.000 0.211 87 D C 0.497 176.813 176.300 0.026 0.000 0.966 87 D CA 0.412 54.422 54.000 0.017 0.000 0.876 87 D CB -0.236 40.570 40.800 0.011 0.000 0.927 87 D HN 0.038 nan 8.370 nan 0.000 0.519 88 V N 1.914 121.847 119.914 0.031 0.000 2.567 88 V HA 0.137 4.257 4.120 0.000 0.000 0.289 88 V C 0.774 176.903 176.094 0.058 0.000 1.049 88 V CA -0.477 61.847 62.300 0.041 0.000 0.969 88 V CB 1.604 33.454 31.823 0.044 0.000 0.995 88 V HN 0.089 nan 8.190 nan 0.000 0.471 89 N N 1.739 120.481 118.700 0.070 0.000 2.211 89 N HA 0.180 4.920 4.740 0.000 0.000 0.216 89 N C -0.489 175.132 175.510 0.185 0.000 1.240 89 N CA 0.333 53.462 53.050 0.132 0.000 0.895 89 N CB 1.777 40.356 38.487 0.154 0.000 1.102 89 N HN 0.417 nan 8.380 nan 0.000 0.498 90 V N 1.511 121.468 119.914 0.072 0.000 2.709 90 V HA 0.524 4.644 4.120 0.000 0.000 0.308 90 V C -0.565 175.596 176.094 0.111 0.000 1.062 90 V CA -0.768 61.576 62.300 0.073 0.000 0.901 90 V CB 2.834 34.548 31.823 -0.182 0.000 1.003 90 V HN -0.279 nan 8.190 nan 0.000 0.425 91 V N 5.186 125.215 119.914 0.192 0.000 2.531 91 V HA 0.567 4.688 4.120 0.000 0.000 0.301 91 V C -0.900 175.320 176.094 0.210 0.000 1.034 91 V CA -0.581 61.791 62.300 0.119 0.000 0.865 91 V CB 1.847 33.645 31.823 -0.042 0.000 0.995 91 V HN 0.670 nan 8.190 nan 0.000 0.424 92 L N 4.519 125.833 121.223 0.152 0.000 2.343 92 L HA 0.539 4.879 4.340 0.000 0.000 0.278 92 L C -0.437 176.645 176.870 0.353 0.000 0.996 92 L CA -0.074 54.880 54.840 0.190 0.000 0.831 92 L CB 1.284 43.271 42.059 -0.121 0.000 1.232 92 L HN 0.819 nan 8.230 nan 0.000 0.413 93 H N 5.721 124.980 119.070 0.314 0.000 2.594 93 H HA 0.498 5.054 4.556 0.000 0.000 0.304 93 H C -1.279 174.208 175.328 0.266 0.000 1.068 93 H CA -0.740 55.470 56.048 0.269 0.000 1.308 93 H CB 0.661 30.648 29.762 0.375 0.000 1.409 93 H HN 0.615 nan 8.280 nan 0.000 0.460 94 F N 2.080 122.063 119.950 0.054 0.000 2.740 94 F HA 0.392 4.919 4.527 0.000 0.000 0.357 94 F C -0.911 174.831 175.800 -0.096 0.000 1.141 94 F CA -1.506 56.426 58.000 -0.113 0.000 1.044 94 F CB 1.543 40.456 39.000 -0.144 0.000 1.430 94 F HN 0.455 nan 8.300 nan 0.000 0.518 95 Q N 1.384 121.141 119.800 -0.072 0.000 3.557 95 Q HA 0.325 4.665 4.340 0.000 0.000 0.264 95 Q C -1.119 174.851 176.000 -0.050 0.000 0.850 95 Q CA -0.159 55.558 55.803 -0.143 0.000 0.833 95 Q CB 1.044 29.744 28.738 -0.064 0.000 1.505 95 Q HN 0.840 nan 8.270 nan 0.000 0.402 96 S N 0.496 116.171 115.700 -0.042 0.000 2.580 96 S HA -0.073 4.397 4.470 0.000 0.000 0.261 96 S C 1.015 175.605 174.600 -0.016 0.000 1.366 96 S CA 0.197 58.432 58.200 0.059 0.000 0.996 96 S CB 0.952 64.208 63.200 0.092 0.000 0.902 96 S HN 0.749 nan 8.310 nan 0.000 0.566 97 E N 0.290 120.494 120.200 0.006 0.000 1.999 97 E HA -0.147 4.203 4.350 0.000 0.000 0.194 97 E C 1.342 177.863 176.600 -0.131 0.000 0.995 97 E CA 1.430 57.775 56.400 -0.092 0.000 0.825 97 E CB -0.273 29.361 29.700 -0.110 0.000 0.777 97 E HN 0.786 nan 8.360 nan 0.000 0.459 98 Y N -0.100 120.208 120.300 0.013 0.000 2.395 98 Y HA 0.063 4.613 4.550 0.000 0.000 0.293 98 Y C 2.129 178.045 175.900 0.027 0.000 1.123 98 Y CA 0.777 58.892 58.100 0.026 0.000 1.227 98 Y CB -0.031 38.456 38.460 0.045 0.000 1.012 98 Y HN 0.228 nan 8.280 nan 0.000 0.552 99 A N -0.664 122.232 122.820 0.126 0.000 1.968 99 A HA -0.125 4.195 4.320 0.000 0.000 0.217 99 A C 2.176 179.725 177.584 -0.059 0.000 1.169 99 A CA 2.007 54.054 52.037 0.016 0.000 0.638 99 A CB -0.926 17.957 19.000 -0.195 0.000 0.812 99 A HN 0.359 nan 8.150 nan 0.000 0.446 100 T N 0.154 114.660 114.554 -0.080 0.000 2.896 100 T HA 0.109 4.459 4.350 0.000 0.000 0.263 100 T C 2.252 176.934 174.700 -0.029 0.000 1.050 100 T CA 1.122 63.177 62.100 -0.074 0.000 1.140 100 T CB -0.370 68.451 68.868 -0.079 0.000 0.877 100 T HN 0.556 nan 8.240 nan 0.000 0.457 101 A N 1.725 124.530 122.820 -0.026 0.000 1.873 101 A HA -0.093 4.227 4.320 0.000 0.000 0.218 101 A C 2.283 179.890 177.584 0.038 0.000 1.193 101 A CA 1.415 53.447 52.037 -0.008 0.000 0.629 101 A CB -0.914 18.075 19.000 -0.019 0.000 0.826 101 A HN 0.505 nan 8.150 nan 0.000 0.447 102 I N 0.679 121.298 120.570 0.082 0.000 2.286 102 I HA -0.235 3.935 4.170 0.000 0.000 0.248 102 I C 2.750 178.925 176.117 0.096 0.000 1.115 102 I CA 1.594 62.963 61.300 0.115 0.000 1.392 102 I CB -0.285 37.834 38.000 0.198 0.000 1.065 102 I HN 0.556 nan 8.210 nan 0.000 0.418 103 S N -0.684 115.053 115.700 0.062 0.000 2.474 103 S HA -0.057 4.413 4.470 0.000 0.000 0.235 103 S C 0.977 175.597 174.600 0.034 0.000 0.997 103 S CA 0.020 58.245 58.200 0.042 0.000 0.949 103 S CB -0.734 62.465 63.200 -0.003 0.000 0.766 103 S HN 0.350 nan 8.310 nan 0.000 0.517 107 N N 2.980 121.686 118.700 0.010 0.000 2.678 107 N HA 0.170 4.910 4.740 0.000 0.000 0.231 107 N C -1.183 174.335 175.510 0.013 0.000 1.038 107 N CA 0.025 53.079 53.050 0.007 0.000 0.932 107 N CB 1.219 39.704 38.487 -0.002 0.000 1.176 107 N HN 0.100 nan 8.380 nan 0.000 0.511 108 K N 1.537 121.951 120.400 0.023 0.000 2.185 108 K HA 0.336 4.656 4.320 0.000 0.000 0.271 108 K C -2.075 174.516 176.600 -0.015 0.000 1.013 108 K CA -1.305 55.005 56.287 0.038 0.000 0.943 108 K CB 0.414 32.967 32.500 0.089 0.000 0.998 108 K HN 0.183 nan 8.250 nan 0.000 0.468 109 P HA -0.025 nan 4.420 nan 0.000 0.265 109 P C 0.138 177.348 177.300 -0.151 0.000 1.187 109 P CA 0.144 63.082 63.100 -0.271 0.000 0.766 109 P CB 0.604 31.769 31.700 -0.892 0.000 0.820 110 T N 0.291 114.793 114.554 -0.086 0.000 3.057 110 T HA 0.030 4.380 4.350 0.000 0.000 0.254 110 T C 0.485 175.210 174.700 0.042 0.000 1.094 110 T CA 0.773 62.875 62.100 0.004 0.000 1.088 110 T CB -0.334 68.531 68.868 -0.006 0.000 0.934 110 T HN 0.370 nan 8.240 nan 0.000 0.497 111 N N -0.145 118.534 118.700 -0.035 0.000 2.519 111 N HA 0.220 4.960 4.740 0.000 0.000 0.291 111 N C -1.129 174.374 175.510 -0.011 0.000 1.107 111 N CA -0.410 52.679 53.050 0.065 0.000 0.904 111 N CB 0.875 39.406 38.487 0.074 0.000 1.500 111 N HN -0.054 nan 8.380 nan 0.000 0.510 112 F N 0.502 120.472 119.950 0.033 0.000 2.695 112 F HA 0.317 4.844 4.527 0.000 0.000 0.303 112 F C 0.951 176.718 175.800 -0.056 0.000 1.091 112 F CA -0.329 57.656 58.000 -0.026 0.000 1.300 112 F CB 0.305 39.269 39.000 -0.060 0.000 1.071 112 F HN 0.290 nan 8.300 nan 0.000 0.578 113 N N 1.668 120.442 118.700 0.124 0.000 2.971 113 N HA 0.038 4.778 4.740 0.000 0.000 0.294 113 N C 1.403 176.925 175.510 0.020 0.000 1.210 113 N CA 0.249 53.332 53.050 0.056 0.000 1.157 113 N CB 0.771 39.288 38.487 0.050 0.000 1.450 113 N HN 0.218 nan 8.380 nan 0.000 0.527 114 V N -1.577 118.319 119.914 -0.029 0.000 3.307 114 V HA 0.130 4.250 4.120 0.000 0.000 0.253 114 V C 1.081 177.144 176.094 -0.052 0.000 1.149 114 V CA 0.613 62.875 62.300 -0.064 0.000 1.112 114 V CB -0.058 31.645 31.823 -0.200 0.000 0.777 114 V HN 0.440 nan 8.190 nan 0.000 0.464 115 T N -4.311 110.206 114.554 -0.061 0.000 2.838 115 T HA 0.789 5.139 4.350 0.000 0.000 0.292 115 T C 1.005 175.651 174.700 -0.089 0.000 1.113 115 T CA 0.052 62.106 62.100 -0.077 0.000 1.008 115 T CB 1.702 70.512 68.868 -0.096 0.000 1.259 115 T HN 0.430 nan 8.240 nan 0.000 0.520 116 A N 0.823 123.581 122.820 -0.103 0.000 1.902 116 A HA -0.070 4.250 4.320 0.000 0.000 0.217 116 A C 2.124 179.644 177.584 -0.107 0.000 1.181 116 A CA 1.688 53.665 52.037 -0.099 0.000 0.623 116 A CB -0.930 17.993 19.000 -0.128 0.000 0.818 116 A HN 0.926 nan 8.150 nan 0.000 0.443 117 E N 0.535 120.629 120.200 -0.177 0.000 2.265 117 E HA -0.169 4.181 4.350 0.000 0.000 0.196 117 E C 1.761 178.259 176.600 -0.170 0.000 0.996 117 E CA 0.976 57.233 56.400 -0.238 0.000 0.832 117 E CB -0.596 28.618 29.700 -0.810 0.000 0.756 117 E HN 0.602 nan 8.360 nan 0.000 0.491 118 I N 2.304 122.788 120.570 -0.142 0.000 2.141 118 I HA -0.133 4.037 4.170 0.000 0.000 0.236 118 I C -0.399 175.692 176.117 -0.045 0.000 1.071 118 I CA 0.801 62.066 61.300 -0.059 0.000 1.345 118 I CB -2.678 35.306 38.000 -0.027 0.000 1.066 118 I HN 0.047 nan 8.210 nan 0.000 0.406 119 P HA -0.098 nan 4.420 nan 0.000 0.218 119 P C 2.017 179.274 177.300 -0.071 0.000 1.148 119 P CA 1.483 64.556 63.100 -0.045 0.000 0.822 119 P CB -0.091 31.589 31.700 -0.032 0.000 0.784 120 C N -1.657 117.568 119.300 -0.125 0.000 2.466 120 C HA -0.051 4.409 4.460 0.000 0.000 0.278 120 C C 2.662 177.469 174.990 -0.306 0.000 1.288 120 C CA 1.022 59.890 59.018 -0.251 0.000 1.722 120 C CB -1.915 25.589 27.740 -0.394 0.000 2.017 120 C HN 0.331 nan 8.230 nan 0.000 0.488 121 H N -1.370 117.713 119.070 0.021 0.000 2.393 121 H HA 0.092 4.648 4.556 0.000 0.000 0.307 121 H C 2.125 177.490 175.328 0.062 0.000 1.038 121 H CA 1.006 57.106 56.048 0.088 0.000 1.351 121 H CB -0.119 29.783 29.762 0.234 0.000 1.464 121 H HN 0.109 nan 8.280 nan 0.000 0.575 122 V N -0.173 119.825 119.914 0.140 0.000 2.591 122 V HA 0.168 4.288 4.120 0.000 0.000 0.249 122 V C 0.975 177.023 176.094 -0.076 0.000 1.053 122 V CA 0.999 63.299 62.300 0.000 0.000 1.068 122 V CB -0.564 31.187 31.823 -0.120 0.000 0.689 122 V HN 0.736 nan 8.190 nan 0.000 0.462 123 G N 0.010 108.779 108.800 -0.051 0.000 2.697 123 G HA2 -0.047 3.913 3.960 0.000 0.000 0.684 123 G HA3 -0.047 3.913 3.960 0.000 0.000 0.684 123 G C 0.333 175.206 174.900 -0.045 0.000 1.274 123 G CA -0.024 45.051 45.100 -0.040 0.000 0.806 123 G HN 0.471 nan 8.290 nan 0.000 0.644 124 S N -0.523 115.171 115.700 -0.009 0.000 2.522 124 S HA 0.249 4.719 4.470 0.000 0.000 0.227 124 S C 0.648 175.264 174.600 0.025 0.000 0.986 124 S CA 1.452 59.656 58.200 0.006 0.000 0.929 124 S CB 0.461 63.667 63.200 0.011 0.000 0.769 124 S HN 0.942 nan 8.310 nan 0.000 0.529 125 E N 0.200 120.418 120.200 0.028 0.000 2.272 125 E HA 0.558 4.908 4.350 0.000 0.000 0.269 125 E C -1.679 174.866 176.600 -0.093 0.000 0.877 125 E CA -0.799 55.611 56.400 0.017 0.000 0.755 125 E CB 1.563 31.311 29.700 0.080 0.000 1.192 125 E HN 0.335 nan 8.360 nan 0.000 0.422 126 I N 5.456 125.917 120.570 -0.182 0.000 2.437 126 I HA 0.296 4.466 4.170 0.000 0.000 0.279 126 I C -2.275 173.678 176.117 -0.273 0.000 1.028 126 I CA -2.201 58.891 61.300 -0.346 0.000 1.142 126 I CB 1.480 39.060 38.000 -0.701 0.000 1.266 126 I HN 0.313 nan 8.210 nan 0.000 0.461 127 P HA 0.083 nan 4.420 nan 0.000 0.268 127 P C -0.633 176.579 177.300 -0.146 0.000 1.204 127 P CA -0.080 62.864 63.100 -0.260 0.000 0.768 127 P CB 0.745 32.228 31.700 -0.362 0.000 0.842 128 V N 5.194 125.061 119.914 -0.078 0.000 2.384 128 V HA 0.342 4.462 4.120 0.000 0.000 0.287 128 V C 0.409 176.480 176.094 -0.038 0.000 1.020 128 V CA -0.479 61.801 62.300 -0.034 0.000 0.850 128 V CB 1.107 32.944 31.823 0.023 0.000 0.987 128 V HN 0.406 nan 8.190 nan 0.000 0.436 129 I N 7.943 128.483 120.570 -0.050 0.000 2.353 129 I HA 0.380 4.550 4.170 0.000 0.000 0.293 129 I C -1.877 174.197 176.117 -0.072 0.000 0.992 129 I CA -1.951 59.326 61.300 -0.040 0.000 1.268 129 I CB 2.158 40.132 38.000 -0.043 0.000 1.387 129 I HN 0.433 nan 8.210 nan 0.000 0.478 130 P HA -0.091 nan 4.420 nan 0.000 0.274 130 P C -0.909 176.163 177.300 -0.380 0.000 1.260 130 P CA -0.151 62.809 63.100 -0.234 0.000 0.793 130 P CB 0.410 31.933 31.700 -0.296 0.000 1.048 131 Y N 0.749 120.826 120.300 -0.371 0.000 2.569 131 Y HA 0.157 4.707 4.550 0.000 0.000 0.332 131 Y C -0.707 174.905 175.900 -0.480 0.000 1.120 131 Y CA 0.476 58.403 58.100 -0.288 0.000 1.416 131 Y CB -0.399 37.968 38.460 -0.155 0.000 1.210 131 Y HN 0.193 nan 8.280 nan 0.000 0.528 132 Y N 4.851 124.659 120.300 -0.820 0.000 2.536 132 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 132 Y C 0.018 175.320 175.900 -0.995 0.000 1.000 132 Y CA -1.613 56.046 58.100 -0.736 0.000 1.051 132 Y CB 1.129 39.415 38.460 -0.290 0.000 1.259 132 Y HN 0.476 nan 8.280 nan 0.000 0.468 133 R N 3.231 123.503 120.500 -0.379 0.000 2.504 133 R HA 0.073 4.413 4.340 0.000 0.000 0.291 133 R C -2.637 173.631 176.300 -0.054 0.000 0.974 133 R CA -1.081 54.927 56.100 -0.154 0.000 1.077 133 R CB 0.138 30.449 30.300 0.019 0.000 0.926 133 R HN 0.262 nan 8.270 nan 0.000 0.407 134 P HA -0.026 nan 4.420 nan 0.000 0.264 134 P C 0.320 177.696 177.300 0.126 0.000 1.183 134 P CA 1.207 64.382 63.100 0.123 0.000 0.763 134 P CB 0.707 32.463 31.700 0.094 0.000 0.807 135 G N 1.867 110.772 108.800 0.174 0.000 2.212 135 G HA2 -0.271 3.689 3.960 0.000 0.000 0.266 135 G HA3 -0.271 3.689 3.960 0.000 0.000 0.266 135 G C 0.382 175.330 174.900 0.080 0.000 0.978 135 G CA 0.382 45.554 45.100 0.119 0.000 0.632 135 G HN 0.834 nan 8.290 nan 0.000 0.537 136 S N 0.649 116.387 115.700 0.063 0.000 2.562 136 S HA 0.513 4.983 4.470 0.000 0.000 0.281 136 S C -0.571 174.027 174.600 -0.003 0.000 1.333 136 S CA -0.308 57.902 58.200 0.016 0.000 1.052 136 S CB 1.881 65.075 63.200 -0.010 0.000 0.884 136 S HN 0.049 nan 8.310 nan 0.000 0.506 137 P HA -0.127 nan 4.420 nan 0.000 0.216 137 P C 1.002 178.240 177.300 -0.103 0.000 1.153 137 P CA 1.378 64.455 63.100 -0.037 0.000 0.858 137 P CB -0.027 31.650 31.700 -0.039 0.000 0.789 138 E N -0.872 119.203 120.200 -0.209 0.000 2.153 138 E HA -0.124 4.226 4.350 0.000 0.000 0.194 138 E C 1.988 178.261 176.600 -0.545 0.000 0.988 138 E CA 0.625 56.758 56.400 -0.445 0.000 0.811 138 E CB -0.925 28.368 29.700 -0.679 0.000 0.746 138 E HN 0.213 nan 8.360 nan 0.000 0.466 139 L N 0.044 121.084 121.223 -0.304 0.000 2.044 139 L HA -0.108 4.232 4.340 0.000 0.000 0.205 139 L C 2.214 179.063 176.870 -0.035 0.000 1.075 139 L CA 1.317 56.099 54.840 -0.098 0.000 0.747 139 L CB -0.411 41.689 42.059 0.069 0.000 0.903 139 L HN 0.242 nan 8.230 nan 0.000 0.435 140 A N -0.014 122.856 122.820 0.083 0.000 1.883 140 A HA -0.303 4.017 4.320 0.000 0.000 0.217 140 A C 2.353 179.970 177.584 0.054 0.000 1.186 140 A CA 2.171 54.324 52.037 0.194 0.000 0.624 140 A CB -0.596 18.520 19.000 0.193 0.000 0.822 140 A HN 0.412 nan 8.150 nan 0.000 0.444 141 K N -0.550 119.836 120.400 -0.023 0.000 2.097 141 K HA -0.114 4.206 4.320 0.000 0.000 0.206 141 K C 2.165 178.733 176.600 -0.055 0.000 1.049 141 K CA 1.209 57.471 56.287 -0.042 0.000 0.933 141 K CB -0.292 32.162 32.500 -0.076 0.000 0.717 141 K HN 0.414 nan 8.250 nan 0.000 0.442 142 A N 0.446 123.213 122.820 -0.089 0.000 1.898 142 A HA -0.080 4.240 4.320 0.000 0.000 0.216 142 A C 2.204 179.738 177.584 -0.083 0.000 1.181 142 A CA 1.327 53.330 52.037 -0.057 0.000 0.620 142 A CB -0.463 18.543 19.000 0.009 0.000 0.819 142 A HN 0.149 nan 8.150 nan 0.000 0.442 143 V N -0.273 119.546 119.914 -0.158 0.000 2.270 143 V HA -0.228 3.892 4.120 0.000 0.000 0.245 143 V C 2.582 178.607 176.094 -0.116 0.000 1.043 143 V CA 1.951 64.098 62.300 -0.255 0.000 1.014 143 V CB -0.926 30.509 31.823 -0.646 0.000 0.645 143 V HN 0.355 nan 8.190 nan 0.000 0.447 144 V N -0.014 119.879 119.914 -0.035 0.000 2.278 144 V HA -0.360 3.760 4.120 0.000 0.000 0.251 144 V C 2.430 178.528 176.094 0.007 0.000 1.062 144 V CA 2.442 64.753 62.300 0.018 0.000 1.038 144 V CB -0.750 31.102 31.823 0.048 0.000 0.646 144 V HN 0.621 nan 8.190 nan 0.000 0.447 145 E N 0.113 120.311 120.200 -0.003 0.000 2.031 145 E HA -0.066 4.284 4.350 0.000 0.000 0.193 145 E C 1.446 178.062 176.600 0.026 0.000 0.994 145 E CA 0.903 57.308 56.400 0.009 0.000 0.800 145 E CB -0.288 29.413 29.700 0.002 0.000 0.752 145 E HN 0.663 nan 8.360 nan 0.000 0.447 149 K N -0.207 120.154 120.400 -0.067 0.000 2.438 149 K HA 0.351 4.671 4.320 0.000 0.000 0.205 149 K C -1.042 175.240 176.600 -0.529 0.000 1.033 149 K CA 0.042 56.164 56.287 -0.275 0.000 1.089 149 K CB 0.562 32.853 32.500 -0.347 0.000 0.857 149 K HN 0.303 nan 8.250 nan 0.000 0.522 150 H N -1.567 117.488 119.070 -0.024 0.000 2.821 150 H HA 0.380 4.936 4.556 0.000 0.000 0.373 150 H C 0.078 175.391 175.328 -0.025 0.000 1.165 150 H CA -0.893 55.135 56.048 -0.034 0.000 1.154 150 H CB 1.454 31.185 29.762 -0.051 0.000 1.765 150 H HN -0.129 nan 8.280 nan 0.000 0.549 151 N N 0.154 118.912 118.700 0.096 0.000 2.236 151 N HA 0.111 4.851 4.740 0.000 0.000 0.196 151 N C -0.746 174.810 175.510 0.077 0.000 1.114 151 N CA 0.152 53.242 53.050 0.066 0.000 0.859 151 N CB 0.870 39.389 38.487 0.052 0.000 0.982 151 N HN 0.317 nan 8.380 nan 0.000 0.493 152 S N 0.178 115.909 115.700 0.053 0.000 2.603 152 S HA 0.386 4.856 4.470 0.000 0.000 0.274 152 S C -1.077 173.521 174.600 -0.003 0.000 1.168 152 S CA -0.670 57.563 58.200 0.056 0.000 0.963 152 S CB 2.778 65.878 63.200 -0.166 0.000 1.078 152 S HN -0.088 nan 8.310 nan 0.000 0.477 153 V N 3.756 123.739 119.914 0.115 0.000 2.876 153 V HA 0.722 4.842 4.120 0.000 0.000 0.312 153 V C -1.589 174.553 176.094 0.080 0.000 1.085 153 V CA -0.934 61.370 62.300 0.007 0.000 0.945 153 V CB 1.984 33.746 31.823 -0.102 0.000 1.017 153 V HN 0.806 nan 8.190 nan 0.000 0.428 154 L N 6.479 127.724 121.223 0.037 0.000 2.272 154 L HA 0.595 4.935 4.340 0.000 0.000 0.289 154 L C -0.725 176.092 176.870 -0.089 0.000 1.032 154 L CA 0.093 54.926 54.840 -0.012 0.000 0.810 154 L CB 1.189 43.290 42.059 0.070 0.000 1.205 154 L HN 0.614 nan 8.230 nan 0.000 0.422 155 L N 4.510 125.641 121.223 -0.154 0.000 2.257 155 L HA 0.374 4.714 4.340 0.000 0.000 0.290 155 L C 0.612 177.474 176.870 -0.013 0.000 1.044 155 L CA -0.598 54.170 54.840 -0.120 0.000 0.810 155 L CB 1.215 43.130 42.059 -0.240 0.000 1.193 155 L HN 0.665 nan 8.230 nan 0.000 0.425 156 T N 1.201 115.768 114.554 0.022 0.000 2.901 156 T HA 0.083 4.433 4.350 0.000 0.000 0.301 156 T C 0.884 175.666 174.700 0.136 0.000 1.012 156 T CA -0.204 61.930 62.100 0.057 0.000 1.135 156 T CB 0.320 69.208 68.868 0.033 0.000 0.936 156 T HN 0.747 nan 8.240 nan 0.000 0.539 157 N N 1.982 120.739 118.700 0.094 0.000 2.747 157 N HA -0.207 4.533 4.740 0.000 0.000 0.249 157 N C -0.086 175.534 175.510 0.183 0.000 1.107 157 N CA 1.341 54.439 53.050 0.080 0.000 0.707 157 N CB -1.098 37.377 38.487 -0.019 0.000 1.054 157 N HN 0.937 nan 8.380 nan 0.000 0.555 158 H N -1.895 117.208 119.070 0.056 0.000 2.039 158 H HA 0.415 4.971 4.556 0.000 0.000 0.141 158 H C 1.051 176.392 175.328 0.021 0.000 1.103 158 H CA 2.119 58.215 56.048 0.079 0.000 1.115 158 H CB 0.560 30.386 29.762 0.105 0.000 0.802 158 H HN 0.335 nan 8.280 nan 0.000 0.282 159 G N 0.570 109.385 108.800 0.024 0.000 2.513 159 G HA2 0.352 4.312 3.960 0.000 0.000 0.182 159 G HA3 0.352 4.312 3.960 0.000 0.000 0.182 159 G C -1.634 173.024 174.900 -0.404 0.000 1.190 159 G CA 0.001 44.985 45.100 -0.194 0.000 0.987 159 G HN 0.516 nan 8.290 nan 0.000 0.479 160 Q N -0.630 118.803 119.800 -0.612 0.000 2.462 160 Q HA 0.734 5.074 4.340 0.000 0.000 0.285 160 Q C -1.546 174.135 176.000 -0.532 0.000 1.035 160 Q CA -0.942 54.421 55.803 -0.734 0.000 0.799 160 Q CB 2.142 30.137 28.738 -1.238 0.000 1.452 160 Q HN 1.075 nan 8.270 nan 0.000 0.404 161 V N 0.365 120.125 119.914 -0.256 0.000 2.656 161 V HA 0.754 4.874 4.120 0.000 0.000 0.307 161 V C -0.646 175.554 176.094 0.176 0.000 1.051 161 V CA -0.773 61.516 62.300 -0.019 0.000 0.893 161 V CB 1.957 33.667 31.823 -0.188 0.000 0.999 161 V HN 0.637 nan 8.190 nan 0.000 0.426 162 V N 3.051 123.123 119.914 0.263 0.000 3.007 162 V HA 0.790 4.910 4.120 0.000 0.000 0.311 162 V C -0.620 175.547 176.094 0.120 0.000 1.120 162 V CA -0.323 62.118 62.300 0.234 0.000 0.980 162 V CB 2.311 34.331 31.823 0.328 0.000 1.033 162 V HN 1.260 nan 8.190 nan 0.000 0.429 163 C N 1.924 121.278 119.300 0.090 0.000 3.171 163 C HA 1.095 5.555 4.460 0.000 0.000 0.308 163 C C 0.024 175.046 174.990 0.054 0.000 1.334 163 C CA 0.106 59.162 59.018 0.062 0.000 1.473 163 C CB 1.076 28.848 27.740 0.054 0.000 1.866 163 C HN 1.618 nan 8.230 nan 0.000 0.465 164 G N 0.778 109.602 108.800 0.039 0.000 2.428 164 G HA2 0.356 4.316 3.960 0.000 0.000 0.304 164 G HA3 0.356 4.316 3.960 0.000 0.000 0.304 164 G C -0.409 174.498 174.900 0.012 0.000 1.303 164 G CA -0.473 44.646 45.100 0.033 0.000 0.825 164 G HN 0.829 nan 8.290 nan 0.000 0.484 165 K N -0.451 119.957 120.400 0.013 0.000 2.097 165 K HA 0.062 4.382 4.320 0.000 0.000 0.205 165 K C 0.430 177.007 176.600 -0.038 0.000 1.050 165 K CA 2.054 58.345 56.287 0.007 0.000 0.938 165 K CB -0.054 32.459 32.500 0.022 0.000 0.718 165 K HN 0.670 nan 8.250 nan 0.000 0.442 166 D N -3.046 117.306 120.400 -0.080 0.000 2.812 166 D HA 0.109 4.749 4.640 0.000 0.000 0.318 166 D C 0.484 176.647 176.300 -0.229 0.000 1.234 166 D CA -0.735 53.133 54.000 -0.219 0.000 0.989 166 D CB -0.351 40.395 40.800 -0.089 0.000 1.442 166 D HN -0.197 nan 8.370 nan 0.000 0.537 167 F N 0.105 120.015 119.950 -0.066 0.000 2.186 167 F HA -0.029 4.498 4.527 0.000 0.000 0.299 167 F C 1.825 177.666 175.800 0.069 0.000 1.090 167 F CA 0.932 58.922 58.000 -0.017 0.000 1.307 167 F CB -0.093 38.795 39.000 -0.187 0.000 1.019 167 F HN 0.222 nan 8.300 nan 0.000 0.489 168 D N -0.083 120.421 120.400 0.172 0.000 2.097 168 D HA -0.191 4.449 4.640 0.000 0.000 0.197 168 D C 2.143 178.525 176.300 0.137 0.000 0.984 168 D CA 1.012 55.080 54.000 0.114 0.000 0.826 168 D CB -0.537 40.288 40.800 0.042 0.000 0.973 168 D HN 0.320 nan 8.370 nan 0.000 0.460 169 Q N 0.589 120.450 119.800 0.102 0.000 2.061 169 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 169 Q C 2.154 178.212 176.000 0.098 0.000 0.984 169 Q CA 1.203 57.065 55.803 0.097 0.000 0.846 169 Q CB 0.042 28.828 28.738 0.080 0.000 0.902 169 Q HN 0.042 nan 8.270 nan 0.000 0.421 170 V N 0.281 120.254 119.914 0.098 0.000 2.332 170 V HA -0.275 3.845 4.120 0.000 0.000 0.248 170 V C 1.995 178.097 176.094 0.015 0.000 1.055 170 V CA 2.106 64.438 62.300 0.052 0.000 1.038 170 V CB -0.744 31.110 31.823 0.052 0.000 0.651 170 V HN 0.511 nan 8.190 nan 0.000 0.450 171 Y N 0.968 121.296 120.300 0.047 0.000 2.145 171 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 171 Y C 2.637 178.458 175.900 -0.132 0.000 1.145 171 Y CA 2.382 60.500 58.100 0.029 0.000 1.148 171 Y CB -0.151 38.397 38.460 0.146 0.000 0.981 171 Y HN 0.385 nan 8.280 nan 0.000 0.507 172 E N -0.209 120.029 120.200 0.062 0.000 2.038 172 E HA -0.290 4.060 4.350 0.000 0.000 0.195 172 E C 2.373 178.862 176.600 -0.185 0.000 1.000 172 E CA 1.518 57.821 56.400 -0.162 0.000 0.803 172 E CB -0.177 29.466 29.700 -0.096 0.000 0.750 172 E HN 0.317 nan 8.360 nan 0.000 0.448 173 R N -0.006 120.493 120.500 -0.002 0.000 2.083 173 R HA -0.115 4.225 4.340 0.000 0.000 0.237 173 R C 2.226 178.576 176.300 0.083 0.000 1.137 173 R CA 1.555 57.722 56.100 0.111 0.000 0.951 173 R CB -0.486 29.887 30.300 0.123 0.000 0.851 173 R HN 0.292 nan 8.270 nan 0.000 0.434 174 A N -0.577 122.158 122.820 -0.141 0.000 1.883 174 A HA -0.183 4.137 4.320 0.000 0.000 0.217 174 A C 2.135 179.599 177.584 -0.200 0.000 1.186 174 A CA 2.204 54.039 52.037 -0.337 0.000 0.624 174 A CB -1.046 17.337 19.000 -1.029 0.000 0.822 174 A HN 0.427 nan 8.150 nan 0.000 0.444 175 T N -0.792 113.533 114.554 -0.381 0.000 2.788 175 T HA -0.092 4.258 4.350 0.000 0.000 0.268 175 T C 1.537 176.171 174.700 -0.111 0.000 1.044 175 T CA 1.486 63.368 62.100 -0.363 0.000 1.139 175 T CB -0.446 68.052 68.868 -0.618 0.000 0.867 175 T HN 0.494 nan 8.240 nan 0.000 0.454 176 F N -0.263 119.706 119.950 0.032 0.000 2.416 176 F HA 0.146 4.673 4.527 0.000 0.000 0.296 176 F C 2.053 177.958 175.800 0.174 0.000 1.099 176 F CA -0.153 57.895 58.000 0.081 0.000 1.427 176 F CB -0.179 38.860 39.000 0.065 0.000 1.079 176 F HN 0.043 nan 8.300 nan 0.000 0.536 177 F N 1.815 121.891 119.950 0.209 0.000 2.102 177 F HA -0.120 4.407 4.527 0.000 0.000 0.298 177 F C 1.710 177.609 175.800 0.165 0.000 1.105 177 F CA 1.093 59.189 58.000 0.160 0.000 1.239 177 F CB -0.833 38.281 39.000 0.189 0.000 0.991 177 F HN -0.113 nan 8.300 nan 0.000 0.474 181 C N 0.813 120.258 119.300 0.241 0.000 2.429 181 C HA -0.019 4.441 4.460 0.000 0.000 0.277 181 C C 2.596 177.624 174.990 0.063 0.000 1.262 181 C CA 1.577 60.727 59.018 0.220 0.000 1.733 181 C CB -1.289 26.638 27.740 0.312 0.000 2.010 181 C HN 0.678 nan 8.230 nan 0.000 0.483 182 R N 0.918 121.387 120.500 -0.052 0.000 2.091 182 R HA -0.122 4.218 4.340 0.000 0.000 0.238 182 R C 2.044 178.128 176.300 -0.361 0.000 1.136 182 R CA 1.599 57.409 56.100 -0.483 0.000 0.959 182 R CB -0.216 29.816 30.300 -0.447 0.000 0.856 182 R HN 0.396 nan 8.270 nan 0.000 0.437 183 I N 0.966 121.418 120.570 -0.197 0.000 2.163 183 I HA -0.289 3.881 4.170 0.000 0.000 0.243 183 I C 2.396 178.399 176.117 -0.190 0.000 1.085 183 I CA 1.451 62.644 61.300 -0.179 0.000 1.347 183 I CB -0.936 36.959 38.000 -0.176 0.000 1.044 183 I HN 0.252 nan 8.210 nan 0.000 0.408 184 I N 0.169 120.609 120.570 -0.216 0.000 2.202 184 I HA -0.229 3.941 4.170 0.000 0.000 0.242 184 I C 2.615 178.731 176.117 -0.003 0.000 1.091 184 I CA 0.986 62.175 61.300 -0.184 0.000 1.368 184 I CB -0.392 37.480 38.000 -0.213 0.000 1.058 184 I HN -0.041 nan 8.210 nan 0.000 0.410 185 V N 0.320 120.240 119.914 0.011 0.000 2.295 185 V HA -0.303 3.817 4.120 0.000 0.000 0.246 185 V C 2.363 178.483 176.094 0.043 0.000 1.049 185 V CA 1.893 64.243 62.300 0.084 0.000 1.024 185 V CB -0.726 31.247 31.823 0.250 0.000 0.648 185 V HN 0.469 nan 8.190 nan 0.000 0.447 186 Q N 0.208 119.976 119.800 -0.053 0.000 2.230 186 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 186 Q C 2.357 178.353 176.000 -0.007 0.000 0.963 186 Q CA 1.553 57.330 55.803 -0.044 0.000 0.866 186 Q CB -0.186 28.473 28.738 -0.133 0.000 0.931 186 Q HN 0.812 nan 8.270 nan 0.000 0.452 187 S N -0.921 114.780 115.700 0.003 0.000 2.481 187 S HA 0.057 4.527 4.470 0.000 0.000 0.231 187 S C 1.496 176.132 174.600 0.060 0.000 0.996 187 S CA 0.532 58.757 58.200 0.041 0.000 0.942 187 S CB 0.107 63.359 63.200 0.086 0.000 0.768 187 S HN 0.494 nan 8.310 nan 0.000 0.520 188 G N 0.501 109.339 108.800 0.064 0.000 2.137 188 G HA2 0.140 4.100 3.960 0.000 0.000 0.237 188 G HA3 0.140 4.100 3.960 0.000 0.000 0.237 188 G C 1.086 176.027 174.900 0.069 0.000 1.002 188 G CA 0.395 45.530 45.100 0.058 0.000 0.702 188 G HN 1.773 nan 8.290 nan 0.000 0.515 189 G N -0.845 108.034 108.800 0.133 0.000 2.205 189 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 189 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 189 G C 0.278 175.174 174.900 -0.006 0.000 0.980 189 G CA 0.887 46.070 45.100 0.139 0.000 0.632 189 G HN 1.017 nan 8.290 nan 0.000 0.533 190 D N 0.697 121.110 120.400 0.021 0.000 2.639 190 D HA 0.474 5.114 4.640 0.000 0.000 0.233 190 D C 0.311 176.607 176.300 -0.006 0.000 1.161 190 D CA -0.300 53.661 54.000 -0.064 0.000 1.003 190 D CB -0.437 40.341 40.800 -0.036 0.000 1.034 190 D HN 0.605 nan 8.370 nan 0.000 0.514 191 Y N -1.238 119.039 120.300 -0.038 0.000 2.587 191 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 191 Y C 0.098 175.975 175.900 -0.038 0.000 1.065 191 Y CA -1.310 56.767 58.100 -0.037 0.000 1.126 191 Y CB 0.619 39.053 38.460 -0.042 0.000 1.279 191 Y HN -0.051 nan 8.280 nan 0.000 0.489 192 S N 1.012 116.818 115.700 0.178 0.000 2.681 192 S HA 0.850 5.320 4.470 0.000 0.000 0.299 192 S C -0.514 174.214 174.600 0.213 0.000 1.113 192 S CA -0.202 58.061 58.200 0.104 0.000 1.013 192 S CB 1.486 64.709 63.200 0.039 0.000 1.076 192 S HN 1.358 nan 8.310 nan 0.000 0.534 193 V N -0.913 119.076 119.914 0.125 0.000 3.046 193 V HA 0.615 4.735 4.120 0.000 0.000 0.316 193 V C -0.262 175.861 176.094 0.048 0.000 1.104 193 V CA -1.424 60.944 62.300 0.112 0.000 1.006 193 V CB 0.979 32.876 31.823 0.124 0.000 1.058 193 V HN 0.951 nan 8.190 nan 0.000 0.440 194 L N 1.459 122.700 121.223 0.031 0.000 2.456 194 L HA 0.249 4.589 4.340 0.000 0.000 0.272 194 L C 0.909 177.786 176.870 0.011 0.000 1.189 194 L CA 0.359 55.205 54.840 0.009 0.000 0.846 194 L CB 0.676 42.732 42.059 -0.005 0.000 1.111 194 L HN 0.840 nan 8.230 nan 0.000 0.475 195 T N 3.813 118.369 114.554 0.003 0.000 2.898 195 T HA 0.091 4.441 4.350 0.000 0.000 0.301 195 T C -1.363 173.338 174.700 0.002 0.000 1.049 195 T CA -0.995 61.106 62.100 0.002 0.000 1.095 195 T CB 1.440 70.306 68.868 -0.003 0.000 0.976 195 T HN 0.463 nan 8.240 nan 0.000 0.539 196 P HA -0.144 nan 4.420 nan 0.000 0.214 196 P C 1.430 178.730 177.300 -0.000 0.000 1.163 196 P CA 1.090 64.192 63.100 0.004 0.000 0.889 196 P CB 0.118 31.820 31.700 0.004 0.000 0.790 197 E N 0.445 120.644 120.200 -0.002 0.000 2.086 197 E HA -0.293 4.057 4.350 0.000 0.000 0.205 197 E C 1.847 178.444 176.600 -0.006 0.000 1.027 197 E CA 1.898 58.296 56.400 -0.003 0.000 0.830 197 E CB -0.625 29.073 29.700 -0.004 0.000 0.751 197 E HN 0.264 nan 8.360 nan 0.000 0.456 198 E N -0.193 120.002 120.200 -0.009 0.000 2.110 198 E HA -0.178 4.172 4.350 0.000 0.000 0.193 198 E C 2.263 178.854 176.600 -0.015 0.000 0.988 198 E CA 1.248 57.639 56.400 -0.015 0.000 0.804 198 E CB -0.353 29.336 29.700 -0.019 0.000 0.745 198 E HN 0.592 nan 8.360 nan 0.000 0.458 199 I N -0.149 120.415 120.570 -0.010 0.000 2.546 199 I HA -0.173 3.997 4.170 0.000 0.000 0.255 199 I C 2.107 178.220 176.117 -0.006 0.000 1.163 199 I CA 1.530 62.824 61.300 -0.010 0.000 1.457 199 I CB -0.054 37.942 38.000 -0.007 0.000 1.092 199 I HN -0.008 nan 8.210 nan 0.000 0.434 200 E N 0.793 120.991 120.200 -0.003 0.000 2.072 200 E HA -0.279 4.071 4.350 0.000 0.000 0.190 200 E C 1.723 178.325 176.600 0.004 0.000 0.982 200 E CA 1.426 57.826 56.400 -0.001 0.000 0.803 200 E CB -0.217 29.482 29.700 -0.001 0.000 0.755 200 E HN 0.628 nan 8.360 nan 0.000 0.453 201 D N 0.340 120.742 120.400 0.002 0.000 2.191 201 D HA -0.197 4.443 4.640 0.000 0.000 0.195 201 D C 1.909 178.225 176.300 0.026 0.000 1.003 201 D CA 1.119 55.123 54.000 0.007 0.000 0.867 201 D CB -0.035 40.761 40.800 -0.005 0.000 0.926 201 D HN 0.210 nan 8.370 nan 0.000 0.450 202 L N 0.637 121.876 121.223 0.027 0.000 2.265 202 L HA -0.167 4.173 4.340 0.000 0.000 0.215 202 L C 2.353 179.276 176.870 0.088 0.000 1.117 202 L CA 1.032 55.916 54.840 0.074 0.000 0.782 202 L CB -0.751 41.338 42.059 0.050 0.000 0.914 202 L HN 0.297 nan 8.230 nan 0.000 0.441 203 E N 0.709 120.932 120.200 0.039 0.000 2.097 203 E HA -0.268 4.082 4.350 0.000 0.000 0.196 203 E C 2.056 178.672 176.600 0.027 0.000 1.000 203 E CA 1.471 57.882 56.400 0.018 0.000 0.804 203 E CB -0.242 29.462 29.700 0.006 0.000 0.740 203 E HN 0.377 nan 8.360 nan 0.000 0.454 204 I N 0.560 121.159 120.570 0.049 0.000 2.252 204 I HA -0.213 3.957 4.170 0.000 0.000 0.245 204 I C 2.467 178.637 176.117 0.089 0.000 1.102 204 I CA 1.209 62.542 61.300 0.054 0.000 1.385 204 I CB -1.485 36.548 38.000 0.056 0.000 1.064 204 I HN 0.202 nan 8.210 nan 0.000 0.414 205 Y N 1.843 122.132 120.300 -0.018 0.000 2.200 205 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 205 Y C 2.551 178.441 175.900 -0.017 0.000 1.137 205 Y CA 1.389 59.479 58.100 -0.017 0.000 1.163 205 Y CB -0.518 37.928 38.460 -0.023 0.000 0.988 205 Y HN -0.097 nan 8.280 nan 0.000 0.518 206 V N 0.380 120.224 119.914 -0.116 0.000 2.343 206 V HA -0.320 3.800 4.120 0.000 0.000 0.247 206 V C 2.556 178.563 176.094 -0.146 0.000 1.051 206 V CA 1.904 64.088 62.300 -0.192 0.000 1.036 206 V CB -0.923 30.841 31.823 -0.098 0.000 0.654 206 V HN 0.441 nan 8.190 nan 0.000 0.451 207 L N 0.370 121.547 121.223 -0.077 0.000 1.971 207 L HA -0.205 4.135 4.340 0.000 0.000 0.215 207 L C 2.655 179.485 176.870 -0.068 0.000 1.072 207 L CA 2.177 56.985 54.840 -0.054 0.000 0.758 207 L CB -1.173 40.872 42.059 -0.023 0.000 0.889 207 L HN 0.469 nan 8.230 nan 0.000 0.433 208 G N -0.497 108.262 108.800 -0.068 0.000 2.503 208 G HA2 -0.233 3.727 3.960 0.000 0.000 0.221 208 G HA3 -0.233 3.727 3.960 0.000 0.000 0.221 208 G C 1.056 175.895 174.900 -0.101 0.000 1.131 208 G CA 0.523 45.585 45.100 -0.063 0.000 0.756 208 G HN 0.277 nan 8.290 nan 0.000 0.572 209 K N 0.000 120.287 120.400 -0.188 0.000 2.780 209 K HA 0.000 4.320 4.320 0.000 0.000 0.191 209 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 209 K CB 0.000 32.340 32.500 -0.267 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543