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 1qxr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKEPFGVKV DFETGIIEGA KKSVRRLSDM EGYFVDERAW KELVEKEDPV DATA SEQUENCE VYEVYAVEQE EKEGDLNFAT TVLYPGKVGK EFFFTKGHFH AKLDRAEVYV DATA SEQUENCE ALKGKGGMLL QTPEGDAKWI SMEPGTVVYV PPYWAHRTVN IGDEPFIFLA DATA SEQUENCE IYPADAGHDY GTIAEKGFSK IVIEENGEVK VVDNPRW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.139 176.300 -0.269 0.000 1.140 1 M CA 0.000 55.128 55.300 -0.286 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 Y N 2.844 123.156 120.300 0.019 0.000 2.308 2 Y HA 0.412 4.946 4.550 -0.027 0.000 0.329 2 Y C 0.451 176.370 175.900 0.032 0.000 1.111 2 Y CA -0.641 57.473 58.100 0.023 0.000 1.179 2 Y CB 1.142 39.614 38.460 0.019 0.000 1.201 2 Y HN 0.413 nan 8.280 nan 0.000 0.483 3 K N 1.943 122.471 120.400 0.213 0.000 2.219 3 K HA 0.060 4.363 4.320 -0.028 0.000 0.258 3 K C -0.397 176.296 176.600 0.154 0.000 1.008 3 K CA -0.466 55.914 56.287 0.154 0.000 0.928 3 K CB 0.666 33.250 32.500 0.140 0.000 0.983 3 K HN 0.669 nan 8.250 nan 0.000 0.484 4 E N 2.549 122.843 120.200 0.156 0.000 2.229 4 E HA 0.136 4.470 4.350 -0.028 0.000 0.283 4 E C -2.191 174.531 176.600 0.204 0.000 1.030 4 E CA -1.970 54.524 56.400 0.156 0.000 0.836 4 E CB 0.724 30.511 29.700 0.146 0.000 1.068 4 E HN 0.216 nan 8.360 nan 0.000 0.401 5 P HA 0.096 nan 4.420 nan 0.000 0.269 5 P C -1.108 176.289 177.300 0.162 0.000 1.209 5 P CA 0.211 63.339 63.100 0.046 0.000 0.776 5 P CB 0.239 31.935 31.700 -0.007 0.000 0.876 6 F N -1.535 118.435 119.950 0.034 0.000 2.668 6 F HA 0.764 5.279 4.527 -0.020 0.000 0.309 6 F C -0.437 175.384 175.800 0.035 0.000 1.117 6 F CA -1.173 56.849 58.000 0.037 0.000 0.951 6 F CB 1.053 40.085 39.000 0.054 0.000 1.323 6 F HN 0.381 nan 8.300 nan 0.000 0.451 7 G N 0.707 109.644 108.800 0.228 0.000 2.448 7 G HA2 0.677 4.621 3.960 -0.028 0.000 0.324 7 G HA3 0.677 4.621 3.960 -0.028 0.000 0.324 7 G C -1.514 173.549 174.900 0.270 0.000 1.203 7 G CA -0.798 44.386 45.100 0.141 0.000 0.954 7 G HN 1.511 nan 8.290 nan 0.000 0.480 8 V N -0.954 119.105 119.914 0.241 0.000 2.876 8 V HA 0.705 4.809 4.120 -0.028 0.000 0.312 8 V C -0.504 175.663 176.094 0.122 0.000 1.085 8 V CA -1.534 60.898 62.300 0.220 0.000 0.945 8 V CB 1.954 33.975 31.823 0.331 0.000 1.017 8 V HN 0.642 nan 8.190 nan 0.000 0.428 9 K N 2.464 122.911 120.400 0.078 0.000 2.297 9 K HA 0.667 4.970 4.320 -0.028 0.000 0.286 9 K C -0.964 175.666 176.600 0.050 0.000 1.053 9 K CA -0.380 55.924 56.287 0.028 0.000 0.940 9 K CB 1.698 34.195 32.500 -0.005 0.000 1.019 9 K HN 0.665 nan 8.250 nan 0.000 0.475 10 V N 3.262 123.211 119.914 0.059 0.000 2.417 10 V HA 0.086 4.189 4.120 -0.028 0.000 0.291 10 V C -0.243 175.909 176.094 0.098 0.000 1.024 10 V CA -0.824 61.550 62.300 0.123 0.000 0.861 10 V CB 1.569 33.548 31.823 0.259 0.000 0.985 10 V HN 0.738 nan 8.190 nan 0.000 0.436 11 D N 3.721 124.164 120.400 0.072 0.000 2.313 11 D HA 0.205 4.829 4.640 -0.028 0.000 0.239 11 D C 0.409 176.848 176.300 0.232 0.000 1.142 11 D CA -0.302 53.733 54.000 0.058 0.000 0.847 11 D CB 1.144 41.939 40.800 -0.009 0.000 1.082 11 D HN 0.331 nan 8.370 nan 0.000 0.480 12 F N 1.940 121.870 119.950 -0.032 0.000 2.502 12 F HA -0.005 4.507 4.527 -0.025 0.000 0.298 12 F C 2.072 177.859 175.800 -0.023 0.000 1.111 12 F CA 0.404 58.388 58.000 -0.026 0.000 1.445 12 F CB -0.122 38.870 39.000 -0.015 0.000 1.081 12 F HN 0.458 nan 8.300 nan 0.000 0.558 13 E N -0.781 119.513 120.200 0.157 0.000 2.276 13 E HA -0.021 4.312 4.350 -0.028 0.000 0.193 13 E C 1.976 178.606 176.600 0.051 0.000 0.983 13 E CA 1.449 57.901 56.400 0.087 0.000 0.861 13 E CB -0.334 29.404 29.700 0.063 0.000 0.817 13 E HN 0.423 nan 8.360 nan 0.000 0.485 14 T N -3.829 110.746 114.554 0.035 0.000 2.975 14 T HA 0.334 4.667 4.350 -0.028 0.000 0.257 14 T C 1.563 176.250 174.700 -0.022 0.000 1.003 14 T CA 0.617 62.723 62.100 0.011 0.000 0.932 14 T CB 0.744 69.611 68.868 -0.001 0.000 1.087 14 T HN 0.177 nan 8.240 nan 0.000 0.512 15 G N 1.846 110.631 108.800 -0.025 0.000 2.189 15 G HA2 -0.245 3.699 3.960 -0.028 0.000 0.267 15 G HA3 -0.245 3.699 3.960 -0.028 0.000 0.267 15 G C 0.056 174.845 174.900 -0.186 0.000 0.975 15 G CA 0.278 45.345 45.100 -0.056 0.000 0.644 15 G HN 0.682 nan 8.290 nan 0.000 0.537 16 I N 1.221 121.605 120.570 -0.311 0.000 2.496 16 I HA 0.311 4.464 4.170 -0.028 0.000 0.285 16 I C 0.859 176.724 176.117 -0.419 0.000 1.080 16 I CA -0.199 60.663 61.300 -0.729 0.000 1.404 16 I CB 0.804 38.490 38.000 -0.524 0.000 1.403 16 I HN 0.017 nan 8.210 nan 0.000 0.539 17 I N 6.406 126.702 120.570 -0.457 0.000 2.312 17 I HA 0.189 4.343 4.170 -0.028 0.000 0.290 17 I C 0.240 176.317 176.117 -0.067 0.000 1.008 17 I CA -0.620 60.624 61.300 -0.093 0.000 1.226 17 I CB 0.700 38.758 38.000 0.096 0.000 1.371 17 I HN 0.562 nan 8.210 nan 0.000 0.468 18 E N 4.891 125.077 120.200 -0.024 0.000 2.480 18 E HA 0.101 4.434 4.350 -0.028 0.000 0.258 18 E C 1.108 177.725 176.600 0.028 0.000 0.984 18 E CA 0.788 57.187 56.400 -0.002 0.000 0.930 18 E CB 0.389 30.093 29.700 0.006 0.000 0.936 18 E HN 0.975 nan 8.360 nan 0.000 0.466 19 G N 2.249 111.067 108.800 0.030 0.000 2.179 19 G HA2 -0.340 3.604 3.960 -0.028 0.000 0.260 19 G HA3 -0.340 3.604 3.960 -0.028 0.000 0.260 19 G C 0.407 175.326 174.900 0.031 0.000 0.977 19 G CA 0.071 45.184 45.100 0.022 0.000 0.641 19 G HN 0.785 nan 8.290 nan 0.000 0.533 20 A N -0.344 122.524 122.820 0.080 0.000 2.332 20 A HA 0.687 4.990 4.320 -0.028 0.000 0.258 20 A C 0.662 178.307 177.584 0.102 0.000 1.087 20 A CA 0.567 52.658 52.037 0.092 0.000 0.802 20 A CB 0.495 19.591 19.000 0.161 0.000 1.042 20 A HN 0.826 nan 8.150 nan 0.000 0.489 21 K N 1.112 121.539 120.400 0.045 0.000 2.383 21 K HA 0.134 4.437 4.320 -0.028 0.000 0.286 21 K C -0.213 176.382 176.600 -0.008 0.000 1.051 21 K CA 0.646 56.943 56.287 0.016 0.000 0.974 21 K CB 0.074 32.571 32.500 -0.005 0.000 0.968 21 K HN 0.546 nan 8.250 nan 0.000 0.475 22 K N 2.829 123.197 120.400 -0.053 0.000 2.185 22 K HA 0.334 4.637 4.320 -0.028 0.000 0.269 22 K C -1.021 175.463 176.600 -0.193 0.000 0.987 22 K CA -0.440 55.711 56.287 -0.226 0.000 0.865 22 K CB 0.811 33.189 32.500 -0.203 0.000 1.090 22 K HN 0.664 nan 8.250 nan 0.000 0.450 23 S N 2.051 117.605 115.700 -0.244 0.000 2.526 23 S HA 0.482 4.935 4.470 -0.028 0.000 0.293 23 S C -1.215 173.257 174.600 -0.214 0.000 1.092 23 S CA -0.816 57.276 58.200 -0.180 0.000 0.980 23 S CB 1.927 65.049 63.200 -0.130 0.000 1.048 23 S HN 0.358 nan 8.310 nan 0.000 0.483 24 V N 3.613 123.409 119.914 -0.197 0.000 2.487 24 V HA 0.560 4.663 4.120 -0.028 0.000 0.298 24 V C -0.646 175.279 176.094 -0.281 0.000 1.028 24 V CA -0.836 61.339 62.300 -0.210 0.000 0.860 24 V CB 1.616 33.352 31.823 -0.145 0.000 0.991 24 V HN 0.653 nan 8.190 nan 0.000 0.427 25 R N 4.138 124.373 120.500 -0.443 0.000 2.310 25 R HA 0.564 4.887 4.340 -0.028 0.000 0.324 25 R C -0.141 175.956 176.300 -0.338 0.000 0.955 25 R CA -0.460 55.342 56.100 -0.497 0.000 0.830 25 R CB 1.439 31.182 30.300 -0.929 0.000 1.154 25 R HN 0.651 nan 8.270 nan 0.000 0.458 26 R N 1.594 121.968 120.500 -0.209 0.000 2.549 26 R HA 0.219 4.542 4.340 -0.028 0.000 0.267 26 R C 1.360 177.592 176.300 -0.112 0.000 1.045 26 R CA -0.889 55.119 56.100 -0.154 0.000 1.115 26 R CB 0.855 31.083 30.300 -0.120 0.000 1.121 26 R HN 0.251 nan 8.270 nan 0.000 0.543 27 L N 1.694 122.839 121.223 -0.130 0.000 2.081 27 L HA -0.240 4.083 4.340 -0.028 0.000 0.212 27 L C 2.130 179.099 176.870 0.165 0.000 1.080 27 L CA 2.170 56.980 54.840 -0.049 0.000 0.754 27 L CB -0.505 41.424 42.059 -0.217 0.000 0.893 27 L HN 0.812 nan 8.230 nan 0.000 0.433 28 S N -2.032 113.682 115.700 0.023 0.000 2.469 28 S HA -0.149 4.305 4.470 -0.028 0.000 0.238 28 S C 1.417 176.171 174.600 0.256 0.000 0.998 28 S CA 1.114 59.402 58.200 0.146 0.000 0.957 28 S CB -0.648 62.550 63.200 -0.003 0.000 0.764 28 S HN 0.540 nan 8.310 nan 0.000 0.514 29 D N 1.097 121.578 120.400 0.135 0.000 2.340 29 D HA 0.161 4.784 4.640 -0.028 0.000 0.220 29 D C 0.580 176.942 176.300 0.103 0.000 1.039 29 D CA 0.551 54.595 54.000 0.072 0.000 0.866 29 D CB 0.024 40.791 40.800 -0.056 0.000 0.913 29 D HN 0.532 nan 8.370 nan 0.000 0.523 30 M N 0.916 120.662 119.600 0.244 0.000 2.959 30 M HA 0.133 4.597 4.480 -0.028 0.000 0.337 30 M C 0.048 176.500 176.300 0.254 0.000 1.220 30 M CA -0.321 55.104 55.300 0.209 0.000 0.893 30 M CB 0.767 33.476 32.600 0.182 0.000 1.322 30 M HN -0.218 nan 8.290 nan 0.000 0.519 31 E N 1.019 121.278 120.200 0.097 0.000 2.415 31 E HA 0.196 4.529 4.350 -0.028 0.000 0.260 31 E C 1.152 177.583 176.600 -0.282 0.000 1.016 31 E CA 1.188 57.300 56.400 -0.479 0.000 0.924 31 E CB 0.311 29.898 29.700 -0.189 0.000 0.961 31 E HN 0.644 nan 8.360 nan 0.000 0.459 32 G N 3.572 112.081 108.800 -0.485 0.000 2.136 32 G HA2 -0.316 3.627 3.960 -0.028 0.000 0.242 32 G HA3 -0.316 3.627 3.960 -0.028 0.000 0.242 32 G C 0.173 174.927 174.900 -0.242 0.000 0.989 32 G CA 0.433 45.362 45.100 -0.285 0.000 0.682 32 G HN 0.650 nan 8.290 nan 0.000 0.522 33 Y N -0.986 119.222 120.300 -0.153 0.000 2.479 33 Y HA 0.492 5.026 4.550 -0.027 0.000 0.283 33 Y C 1.444 177.280 175.900 -0.107 0.000 1.109 33 Y CA 0.166 58.211 58.100 -0.092 0.000 1.239 33 Y CB 0.310 38.712 38.460 -0.098 0.000 1.108 33 Y HN 0.233 nan 8.280 nan 0.000 0.548 34 F N -1.087 119.006 119.950 0.239 0.000 2.385 34 F HA 0.228 4.738 4.527 -0.028 0.000 0.336 34 F C 1.154 177.046 175.800 0.152 0.000 1.100 34 F CA -0.534 57.608 58.000 0.236 0.000 1.116 34 F CB 0.915 40.020 39.000 0.174 0.000 1.166 34 F HN -0.363 nan 8.300 nan 0.000 0.511 35 V N 0.201 120.317 119.914 0.336 0.000 2.287 35 V HA -0.250 3.853 4.120 -0.028 0.000 0.248 35 V C 0.948 177.154 176.094 0.187 0.000 1.053 35 V CA 1.783 64.210 62.300 0.212 0.000 1.027 35 V CB -0.370 31.567 31.823 0.189 0.000 0.646 35 V HN 0.693 nan 8.190 nan 0.000 0.447 36 D N 0.242 120.773 120.400 0.219 0.000 2.517 36 D HA 0.031 4.654 4.640 -0.028 0.000 0.220 36 D C 1.449 177.877 176.300 0.214 0.000 1.158 36 D CA 0.029 54.133 54.000 0.174 0.000 0.992 36 D CB 0.562 41.445 40.800 0.138 0.000 1.058 36 D HN 0.326 nan 8.370 nan 0.000 0.516 37 E N 3.128 123.440 120.200 0.186 0.000 2.118 37 E HA -0.205 4.129 4.350 -0.028 0.000 0.195 37 E C 1.347 178.120 176.600 0.287 0.000 0.992 37 E CA 0.873 57.405 56.400 0.220 0.000 0.804 37 E CB 0.350 30.127 29.700 0.128 0.000 0.741 37 E HN 0.495 nan 8.360 nan 0.000 0.458 38 R N -0.250 120.362 120.500 0.187 0.000 2.073 38 R HA -0.037 4.286 4.340 -0.028 0.000 0.229 38 R C 2.465 178.842 176.300 0.129 0.000 1.120 38 R CA 1.034 57.222 56.100 0.147 0.000 0.967 38 R CB -0.296 30.059 30.300 0.092 0.000 0.862 38 R HN 0.099 nan 8.270 nan 0.000 0.436 39 A N 0.564 123.457 122.820 0.122 0.000 1.933 39 A HA -0.207 4.096 4.320 -0.028 0.000 0.218 39 A C 1.891 179.528 177.584 0.089 0.000 1.175 39 A CA 1.195 53.277 52.037 0.075 0.000 0.628 39 A CB -0.809 18.224 19.000 0.054 0.000 0.814 39 A HN 0.618 nan 8.150 nan 0.000 0.444 40 W N 0.758 122.053 121.300 -0.009 0.000 2.355 40 W HA -0.189 4.454 4.660 -0.029 0.000 0.309 40 W C 2.182 178.699 176.519 -0.003 0.000 1.206 40 W CA 2.189 59.522 57.345 -0.021 0.000 1.284 40 W CB -0.102 29.400 29.460 0.069 0.000 1.145 40 W HN 0.256 nan 8.180 nan 0.000 0.502 41 K N 0.361 120.844 120.400 0.137 0.000 2.032 41 K HA -0.281 4.022 4.320 -0.028 0.000 0.209 41 K C 2.231 178.705 176.600 -0.210 0.000 1.048 41 K CA 1.928 58.135 56.287 -0.133 0.000 0.927 41 K CB -0.566 32.009 32.500 0.124 0.000 0.712 41 K HN 0.207 nan 8.250 nan 0.000 0.441 42 E N 0.482 120.624 120.200 -0.097 0.000 2.051 42 E HA -0.212 4.122 4.350 -0.028 0.000 0.192 42 E C 2.030 178.545 176.600 -0.141 0.000 0.991 42 E CA 1.049 57.393 56.400 -0.094 0.000 0.799 42 E CB -0.027 29.647 29.700 -0.044 0.000 0.748 42 E HN 0.192 nan 8.360 nan 0.000 0.449 43 L N 0.644 121.765 121.223 -0.170 0.000 2.093 43 L HA -0.113 4.210 4.340 -0.028 0.000 0.208 43 L C 2.334 179.063 176.870 -0.236 0.000 1.085 43 L CA 1.087 55.826 54.840 -0.169 0.000 0.755 43 L CB -0.526 41.450 42.059 -0.138 0.000 0.904 43 L HN -0.020 nan 8.230 nan 0.000 0.435 44 V N -0.385 119.288 119.914 -0.400 0.000 2.343 44 V HA -0.227 3.876 4.120 -0.028 0.000 0.247 44 V C 2.620 178.555 176.094 -0.264 0.000 1.051 44 V CA 1.663 63.708 62.300 -0.425 0.000 1.036 44 V CB -0.517 30.874 31.823 -0.720 0.000 0.654 44 V HN 0.436 nan 8.190 nan 0.000 0.451 45 E N 0.088 120.152 120.200 -0.228 0.000 2.047 45 E HA -0.221 4.113 4.350 -0.028 0.000 0.191 45 E C 2.241 178.775 176.600 -0.109 0.000 0.987 45 E CA 1.152 57.465 56.400 -0.145 0.000 0.799 45 E CB -0.296 29.336 29.700 -0.114 0.000 0.752 45 E HN 0.524 nan 8.360 nan 0.000 0.449 46 K N 0.492 120.828 120.400 -0.105 0.000 2.148 46 K HA -0.161 4.143 4.320 -0.028 0.000 0.204 46 K C 1.684 178.238 176.600 -0.075 0.000 1.050 46 K CA 1.601 57.841 56.287 -0.078 0.000 0.942 46 K CB 0.303 32.761 32.500 -0.071 0.000 0.724 46 K HN 0.108 nan 8.250 nan 0.000 0.446 47 E N -0.860 119.285 120.200 -0.092 0.000 2.552 47 E HA -0.087 4.247 4.350 -0.028 0.000 0.189 47 E C -0.873 175.672 176.600 -0.092 0.000 0.970 47 E CA 0.212 56.565 56.400 -0.078 0.000 1.571 47 E CB 0.338 30.003 29.700 -0.057 0.000 2.223 47 E HN 0.116 nan 8.360 nan 0.000 1.018 48 D N 2.857 123.179 120.400 -0.129 0.000 2.810 48 D HA -0.123 4.501 4.640 -0.028 0.000 0.224 48 D C -2.363 173.869 176.300 -0.113 0.000 1.222 48 D CA 0.787 54.698 54.000 -0.148 0.000 0.698 48 D CB -0.016 40.698 40.800 -0.143 0.000 0.961 48 D HN 0.255 nan 8.370 nan 0.000 0.403 49 P HA 0.043 nan 4.420 nan 0.000 0.272 49 P C 0.011 177.251 177.300 -0.099 0.000 1.230 49 P CA -0.553 62.518 63.100 -0.049 0.000 0.788 49 P CB 0.805 32.562 31.700 0.096 0.000 0.949 50 V N 3.143 122.981 119.914 -0.126 0.000 2.479 50 V HA -0.056 4.047 4.120 -0.028 0.000 0.281 50 V C 1.836 177.904 176.094 -0.043 0.000 1.031 50 V CA 0.343 62.557 62.300 -0.144 0.000 1.038 50 V CB 0.782 32.460 31.823 -0.241 0.000 0.981 50 V HN 0.356 nan 8.190 nan 0.000 0.478 51 V N 5.376 125.251 119.914 -0.064 0.000 2.500 51 V HA 0.099 4.202 4.120 -0.028 0.000 0.243 51 V C 0.276 176.656 176.094 0.476 0.000 1.039 51 V CA 1.132 63.440 62.300 0.013 0.000 1.053 51 V CB -0.491 31.214 31.823 -0.196 0.000 0.695 51 V HN 0.944 nan 8.190 nan 0.000 0.463 52 Y N -1.712 118.704 120.300 0.194 0.000 2.624 52 Y HA 0.778 5.312 4.550 -0.027 0.000 0.334 52 Y C -1.057 174.926 175.900 0.139 0.000 1.155 52 Y CA -1.558 56.679 58.100 0.229 0.000 1.046 52 Y CB 1.033 39.586 38.460 0.155 0.000 1.316 52 Y HN 0.036 nan 8.280 nan 0.000 0.457 53 E N 1.561 121.903 120.200 0.235 0.000 2.256 53 E HA 0.714 5.047 4.350 -0.028 0.000 0.267 53 E C -1.573 175.010 176.600 -0.029 0.000 0.892 53 E CA -1.320 55.084 56.400 0.007 0.000 0.775 53 E CB 3.260 32.964 29.700 0.007 0.000 1.207 53 E HN 0.499 nan 8.360 nan 0.000 0.420 54 V N 2.509 122.322 119.914 -0.168 0.000 2.604 54 V HA 0.348 4.452 4.120 -0.028 0.000 0.305 54 V C -1.380 174.527 176.094 -0.311 0.000 1.043 54 V CA -0.832 61.409 62.300 -0.099 0.000 0.888 54 V CB 1.104 32.959 31.823 0.053 0.000 0.995 54 V HN 0.611 nan 8.190 nan 0.000 0.429 55 Y N 2.583 122.903 120.300 0.032 0.000 2.345 55 Y HA 0.737 5.267 4.550 -0.033 0.000 0.331 55 Y C 0.373 176.284 175.900 0.020 0.000 0.959 55 Y CA -0.437 57.678 58.100 0.026 0.000 1.204 55 Y CB 1.851 40.330 38.460 0.031 0.000 1.135 55 Y HN 0.727 nan 8.280 nan 0.000 0.477 56 A N 2.811 125.690 122.820 0.098 0.000 2.342 56 A HA 0.827 5.131 4.320 -0.028 0.000 0.323 56 A C -1.293 176.222 177.584 -0.115 0.000 1.125 56 A CA -0.724 51.325 52.037 0.020 0.000 0.785 56 A CB 1.026 20.069 19.000 0.072 0.000 1.221 56 A HN 0.476 nan 8.150 nan 0.000 0.463 57 V N 3.468 123.160 119.914 -0.369 0.000 2.325 57 V HA 0.333 4.437 4.120 -0.028 0.000 0.280 57 V C -0.298 175.574 176.094 -0.369 0.000 1.016 57 V CA -0.290 61.727 62.300 -0.472 0.000 0.818 57 V CB 0.649 31.948 31.823 -0.874 0.000 1.019 57 V HN 0.987 nan 8.190 nan 0.000 0.434 58 E N 3.324 123.435 120.200 -0.149 0.000 2.263 58 E HA 0.638 4.971 4.350 -0.028 0.000 0.264 58 E C -1.014 175.572 176.600 -0.023 0.000 0.923 58 E CA -0.987 55.363 56.400 -0.083 0.000 0.802 58 E CB 2.173 31.875 29.700 0.003 0.000 1.228 58 E HN 0.444 nan 8.360 nan 0.000 0.417 59 Q N 0.783 120.578 119.800 -0.008 0.000 2.286 59 Q HA 0.309 4.632 4.340 -0.028 0.000 0.250 59 Q C -0.471 175.543 176.000 0.024 0.000 1.021 59 Q CA -0.615 55.203 55.803 0.025 0.000 0.930 59 Q CB 0.852 29.611 28.738 0.035 0.000 1.266 59 Q HN 0.463 nan 8.270 nan 0.000 0.491 60 E N 0.898 121.116 120.200 0.030 0.000 2.404 60 E HA -0.007 4.326 4.350 -0.028 0.000 0.261 60 E C -0.555 176.061 176.600 0.026 0.000 1.074 60 E CA 0.139 56.557 56.400 0.029 0.000 0.917 60 E CB 0.446 30.163 29.700 0.028 0.000 0.965 60 E HN 0.257 nan 8.360 nan 0.000 0.433 61 E N 2.743 122.960 120.200 0.029 0.000 1.775 61 E HA 0.033 4.366 4.350 -0.028 0.000 0.266 61 E C -0.674 175.938 176.600 0.019 0.000 1.191 61 E CA 0.303 56.718 56.400 0.025 0.000 1.048 61 E CB 0.163 29.883 29.700 0.033 0.000 1.081 61 E HN 0.108 nan 8.360 nan 0.000 0.434 62 K N 1.811 122.220 120.400 0.015 0.000 2.318 62 K HA 0.270 4.573 4.320 -0.028 0.000 0.249 62 K C -0.292 176.314 176.600 0.009 0.000 0.942 62 K CA -0.846 55.450 56.287 0.015 0.000 0.808 62 K CB 2.143 34.654 32.500 0.019 0.000 1.189 62 K HN 0.241 nan 8.250 nan 0.000 0.428 63 E N 0.104 120.309 120.200 0.009 0.000 2.452 63 E HA -0.011 4.322 4.350 -0.028 0.000 0.261 63 E C 0.805 177.409 176.600 0.007 0.000 0.987 63 E CA 1.090 57.494 56.400 0.006 0.000 0.926 63 E CB 0.302 30.007 29.700 0.009 0.000 0.934 63 E HN 0.880 nan 8.360 nan 0.000 0.452 64 G N 3.006 111.808 108.800 0.002 0.000 2.205 64 G HA2 -0.253 3.691 3.960 -0.028 0.000 0.261 64 G HA3 -0.253 3.691 3.960 -0.028 0.000 0.261 64 G C 0.172 175.071 174.900 -0.000 0.000 0.980 64 G CA 0.303 45.404 45.100 0.003 0.000 0.632 64 G HN 0.599 nan 8.290 nan 0.000 0.533 65 D N -0.151 120.248 120.400 -0.002 0.000 2.388 65 D HA 0.744 5.367 4.640 -0.028 0.000 0.254 65 D C 0.355 176.640 176.300 -0.025 0.000 1.111 65 D CA -0.251 53.747 54.000 -0.004 0.000 0.993 65 D CB 0.986 41.791 40.800 0.008 0.000 1.118 65 D HN 0.218 nan 8.370 nan 0.000 0.502 66 L N 1.985 123.190 121.223 -0.030 0.000 2.422 66 L HA 0.394 4.717 4.340 -0.028 0.000 0.264 66 L C -0.483 176.328 176.870 -0.099 0.000 0.984 66 L CA -0.961 53.837 54.840 -0.070 0.000 0.819 66 L CB 2.070 44.110 42.059 -0.033 0.000 1.330 66 L HN 0.243 nan 8.230 nan 0.000 0.410 67 N N 1.798 120.305 118.700 -0.321 0.000 2.443 67 N HA 0.734 5.458 4.740 -0.028 0.000 0.293 67 N C -1.173 174.073 175.510 -0.441 0.000 1.159 67 N CA -0.254 52.496 53.050 -0.500 0.000 0.904 67 N CB 1.912 39.817 38.487 -0.969 0.000 1.214 67 N HN 0.391 nan 8.380 nan 0.000 0.513 68 F N -1.732 118.047 119.950 -0.286 0.000 2.631 68 F HA 0.914 5.445 4.527 0.006 0.000 0.308 68 F C -1.079 174.794 175.800 0.121 0.000 1.097 68 F CA -1.279 56.678 58.000 -0.071 0.000 0.952 68 F CB 1.321 40.310 39.000 -0.019 0.000 1.307 68 F HN 0.478 nan 8.300 nan 0.000 0.450 69 A N 1.225 124.255 122.820 0.349 0.000 2.566 69 A HA 0.735 5.039 4.320 -0.028 0.000 0.297 69 A C -0.694 177.014 177.584 0.207 0.000 1.059 69 A CA -0.396 51.794 52.037 0.255 0.000 0.691 69 A CB 1.230 20.404 19.000 0.290 0.000 1.282 69 A HN 1.196 nan 8.150 nan 0.000 0.401 70 T N -0.576 114.079 114.554 0.168 0.000 2.934 70 T HA 0.792 5.126 4.350 -0.028 0.000 0.283 70 T C -0.039 174.622 174.700 -0.065 0.000 1.005 70 T CA -0.449 61.666 62.100 0.024 0.000 1.041 70 T CB 1.507 70.407 68.868 0.053 0.000 1.042 70 T HN 0.635 nan 8.240 nan 0.000 0.505 71 T N 1.254 115.552 114.554 -0.427 0.000 2.886 71 T HA 0.534 4.867 4.350 -0.028 0.000 0.292 71 T C -0.782 173.622 174.700 -0.493 0.000 1.012 71 T CA -0.636 61.194 62.100 -0.450 0.000 0.982 71 T CB 1.563 69.985 68.868 -0.743 0.000 1.018 71 T HN 0.596 nan 8.240 nan 0.000 0.451 72 V N 4.288 124.083 119.914 -0.198 0.000 2.293 72 V HA 0.394 4.498 4.120 -0.028 0.000 0.275 72 V C -0.178 175.788 176.094 -0.215 0.000 1.021 72 V CA -0.706 61.442 62.300 -0.254 0.000 0.815 72 V CB 1.084 32.791 31.823 -0.192 0.000 1.025 72 V HN 0.711 nan 8.190 nan 0.000 0.448 73 L N 6.009 127.154 121.223 -0.131 0.000 2.259 73 L HA 0.510 4.833 4.340 -0.028 0.000 0.288 73 L C -0.586 176.377 176.870 0.155 0.000 1.051 73 L CA -0.439 54.495 54.840 0.157 0.000 0.824 73 L CB 0.633 42.900 42.059 0.347 0.000 1.206 73 L HN 0.530 nan 8.230 nan 0.000 0.429 74 Y N 5.861 126.383 120.300 0.370 0.000 2.379 74 Y HA 0.200 4.737 4.550 -0.023 0.000 0.337 74 Y C -1.694 174.436 175.900 0.383 0.000 1.238 74 Y CA -1.733 56.578 58.100 0.352 0.000 1.405 74 Y CB 0.057 38.714 38.460 0.329 0.000 1.310 74 Y HN 0.477 nan 8.280 nan 0.000 0.569 75 P HA 0.383 nan 4.420 nan 0.000 0.275 75 P C -0.196 176.949 177.300 -0.257 0.000 1.227 75 P CA 0.024 63.194 63.100 0.117 0.000 0.781 75 P CB 1.528 33.287 31.700 0.098 0.000 0.906 76 G N 1.255 109.708 108.800 -0.580 0.000 2.321 76 G HA2 0.374 4.317 3.960 -0.028 0.000 0.298 76 G HA3 0.374 4.317 3.960 -0.028 0.000 0.298 76 G C -2.027 172.327 174.900 -0.910 0.000 1.385 76 G CA -0.751 43.584 45.100 -1.275 0.000 0.856 76 G HN 0.434 nan 8.290 nan 0.000 0.584 77 K N -0.816 119.175 120.400 -0.682 0.000 2.469 77 K HA 0.662 4.965 4.320 -0.028 0.000 0.254 77 K C -1.217 175.304 176.600 -0.133 0.000 0.939 77 K CA -0.889 55.227 56.287 -0.286 0.000 0.812 77 K CB 3.165 35.483 32.500 -0.303 0.000 1.301 77 K HN 0.331 nan 8.250 nan 0.000 0.433 78 V N 2.746 122.590 119.914 -0.116 0.000 2.326 78 V HA 0.397 4.501 4.120 -0.028 0.000 0.281 78 V C 0.814 176.876 176.094 -0.054 0.000 1.015 78 V CA 0.203 62.405 62.300 -0.163 0.000 0.823 78 V CB 0.154 31.638 31.823 -0.564 0.000 1.009 78 V HN 1.134 nan 8.190 nan 0.000 0.436 79 G N 5.637 114.411 108.800 -0.043 0.000 2.574 79 G HA2 -0.322 3.621 3.960 -0.028 0.000 0.301 79 G HA3 -0.322 3.621 3.960 -0.028 0.000 0.301 79 G C 0.766 175.622 174.900 -0.075 0.000 1.166 79 G CA 0.819 45.904 45.100 -0.026 0.000 0.971 79 G HN 0.603 nan 8.290 nan 0.000 0.542 80 K N 1.265 121.628 120.400 -0.063 0.000 2.358 80 K HA 0.246 4.550 4.320 -0.028 0.000 0.197 80 K C 0.729 177.206 176.600 -0.205 0.000 1.025 80 K CA 0.095 56.298 56.287 -0.141 0.000 1.104 80 K CB 0.649 33.094 32.500 -0.092 0.000 0.855 80 K HN 0.493 nan 8.250 nan 0.000 0.531 81 E N 0.935 121.099 120.200 -0.059 0.000 2.229 81 E HA 0.143 4.476 4.350 -0.028 0.000 0.283 81 E C -0.898 175.747 176.600 0.075 0.000 1.030 81 E CA -0.521 55.925 56.400 0.077 0.000 0.836 81 E CB 0.537 30.449 29.700 0.352 0.000 1.068 81 E HN -0.066 nan 8.360 nan 0.000 0.401 82 F N 3.277 123.349 119.950 0.203 0.000 2.563 82 F HA 0.012 4.524 4.527 -0.025 0.000 0.363 82 F C 0.815 176.842 175.800 0.377 0.000 1.123 82 F CA -0.328 57.793 58.000 0.203 0.000 1.307 82 F CB 0.289 39.389 39.000 0.166 0.000 1.115 82 F HN 0.422 nan 8.300 nan 0.000 0.592 83 F N 3.522 123.655 119.950 0.305 0.000 2.642 83 F HA 0.057 4.566 4.527 -0.029 0.000 0.371 83 F C 0.183 176.180 175.800 0.329 0.000 1.120 83 F CA -0.423 57.710 58.000 0.222 0.000 1.331 83 F CB -0.670 38.467 39.000 0.229 0.000 1.044 83 F HN 0.279 nan 8.300 nan 0.000 0.594 84 F N -1.108 119.148 119.950 0.511 0.000 2.711 84 F HA 0.613 5.123 4.527 -0.029 0.000 0.313 84 F C -0.561 175.264 175.800 0.042 0.000 1.141 84 F CA -1.859 56.279 58.000 0.229 0.000 0.941 84 F CB 0.226 39.300 39.000 0.123 0.000 1.349 84 F HN 0.358 nan 8.300 nan 0.000 0.464 85 T N -1.584 113.084 114.554 0.190 0.000 2.882 85 T HA 0.324 4.658 4.350 -0.028 0.000 0.287 85 T C 0.697 175.473 174.700 0.126 0.000 1.014 85 T CA -0.599 61.341 62.100 -0.266 0.000 1.049 85 T CB 1.381 70.016 68.868 -0.389 0.000 1.001 85 T HN 0.791 nan 8.240 nan 0.000 0.525 86 K N 1.163 121.651 120.400 0.147 0.000 2.074 86 K HA 0.130 4.434 4.320 -0.028 0.000 0.209 86 K C 1.211 178.003 176.600 0.321 0.000 1.048 86 K CA 1.120 57.480 56.287 0.120 0.000 0.926 86 K CB -0.855 31.657 32.500 0.020 0.000 0.713 86 K HN 1.117 nan 8.250 nan 0.000 0.444 87 G N 1.894 110.868 108.800 0.290 0.000 2.721 87 G HA2 -0.161 3.783 3.960 -0.028 0.000 0.686 87 G HA3 -0.161 3.783 3.960 -0.028 0.000 0.686 87 G C -0.931 174.101 174.900 0.221 0.000 1.236 87 G CA -0.256 44.941 45.100 0.162 0.000 0.786 87 G HN 0.519 nan 8.290 nan 0.000 0.616 88 H N -0.488 118.457 119.070 -0.209 0.000 3.042 88 H HA 0.671 5.207 4.556 -0.033 0.000 0.346 88 H C -1.198 173.811 175.328 -0.533 0.000 1.294 88 H CA -1.155 54.693 56.048 -0.333 0.000 1.141 88 H CB 0.838 30.268 29.762 -0.553 0.000 1.872 88 H HN 0.462 nan 8.280 nan 0.000 0.541 89 F N 0.433 120.301 119.950 -0.137 0.000 2.380 89 F HA 0.311 4.822 4.527 -0.026 0.000 0.319 89 F C 1.120 176.890 175.800 -0.050 0.000 1.113 89 F CA -0.268 57.647 58.000 -0.142 0.000 1.056 89 F CB 0.731 39.690 39.000 -0.069 0.000 1.289 89 F HN 0.486 nan 8.300 nan 0.000 0.515 90 H N -0.399 118.838 119.070 0.278 0.000 2.505 90 H HA 0.370 4.907 4.556 -0.032 0.000 0.351 90 H C 0.660 176.033 175.328 0.075 0.000 1.151 90 H CA -0.119 56.003 56.048 0.122 0.000 1.339 90 H CB 1.336 31.151 29.762 0.088 0.000 1.483 90 H HN 0.743 nan 8.280 nan 0.000 0.558 91 A N 2.722 125.635 122.820 0.155 0.000 1.902 91 A HA -0.110 4.193 4.320 -0.028 0.000 0.217 91 A C 0.708 178.331 177.584 0.065 0.000 1.181 91 A CA 1.131 53.219 52.037 0.086 0.000 0.623 91 A CB -0.162 18.875 19.000 0.060 0.000 0.818 91 A HN 0.621 nan 8.150 nan 0.000 0.443 92 K N 0.793 121.227 120.400 0.057 0.000 2.231 92 K HA 0.381 4.684 4.320 -0.028 0.000 0.275 92 K C 0.339 176.960 176.600 0.035 0.000 1.105 92 K CA -0.300 56.001 56.287 0.023 0.000 0.931 92 K CB 0.879 33.375 32.500 -0.006 0.000 1.296 92 K HN 0.333 nan 8.250 nan 0.000 0.446 93 L N 1.964 123.192 121.223 0.007 0.000 2.081 93 L HA -0.243 4.081 4.340 -0.028 0.000 0.212 93 L C 1.494 178.212 176.870 -0.252 0.000 1.080 93 L CA 1.581 56.403 54.840 -0.029 0.000 0.754 93 L CB -0.130 41.920 42.059 -0.014 0.000 0.893 93 L HN 0.703 nan 8.230 nan 0.000 0.433 94 D N -1.442 118.730 120.400 -0.380 0.000 2.324 94 D HA -0.053 4.571 4.640 -0.028 0.000 0.235 94 D C 0.550 176.736 176.300 -0.190 0.000 1.095 94 D CA -0.081 53.578 54.000 -0.570 0.000 0.871 94 D CB -0.138 40.386 40.800 -0.460 0.000 0.906 94 D HN -0.031 nan 8.370 nan 0.000 0.522 95 R N 0.744 121.216 120.500 -0.046 0.000 2.340 95 R HA 0.666 4.989 4.340 -0.028 0.000 0.300 95 R C 0.180 176.548 176.300 0.114 0.000 1.069 95 R CA -0.388 55.707 56.100 -0.009 0.000 0.984 95 R CB 0.916 31.122 30.300 -0.156 0.000 1.003 95 R HN 0.192 nan 8.270 nan 0.000 0.459 96 A N 2.014 124.865 122.820 0.051 0.000 2.240 96 A HA 0.585 4.889 4.320 -0.028 0.000 0.292 96 A C -0.495 177.133 177.584 0.073 0.000 1.121 96 A CA -0.221 51.827 52.037 0.018 0.000 0.851 96 A CB 0.604 19.588 19.000 -0.027 0.000 1.167 96 A HN 0.697 nan 8.150 nan 0.000 0.503 97 E N -1.251 118.945 120.200 -0.007 0.000 2.390 97 E HA 0.575 4.909 4.350 -0.028 0.000 0.277 97 E C -2.087 174.558 176.600 0.075 0.000 0.939 97 E CA -0.550 55.910 56.400 0.101 0.000 0.769 97 E CB 2.221 32.013 29.700 0.152 0.000 1.251 97 E HN 0.420 nan 8.360 nan 0.000 0.450 98 V N 3.248 123.256 119.914 0.156 0.000 2.540 98 V HA 0.456 4.559 4.120 -0.028 0.000 0.302 98 V C -1.359 174.854 176.094 0.197 0.000 1.035 98 V CA -0.584 61.815 62.300 0.166 0.000 0.873 98 V CB 1.295 33.196 31.823 0.131 0.000 0.992 98 V HN 0.600 nan 8.190 nan 0.000 0.428 99 Y N 2.852 123.125 120.300 -0.044 0.000 2.429 99 Y HA 0.708 5.252 4.550 -0.010 0.000 0.342 99 Y C -0.059 175.812 175.900 -0.049 0.000 1.004 99 Y CA -0.962 57.105 58.100 -0.054 0.000 1.075 99 Y CB 2.322 40.660 38.460 -0.202 0.000 1.214 99 Y HN 0.335 nan 8.280 nan 0.000 0.455 100 V N 3.041 123.008 119.914 0.088 0.000 2.407 100 V HA 0.695 4.799 4.120 -0.028 0.000 0.291 100 V C -0.256 175.844 176.094 0.011 0.000 1.018 100 V CA -1.180 61.130 62.300 0.016 0.000 0.842 100 V CB 1.266 33.061 31.823 -0.048 0.000 0.996 100 V HN 0.887 nan 8.190 nan 0.000 0.426 101 A N 4.800 127.623 122.820 0.006 0.000 2.328 101 A HA 0.740 5.044 4.320 -0.028 0.000 0.284 101 A C 0.570 178.116 177.584 -0.063 0.000 1.160 101 A CA -0.220 51.826 52.037 0.015 0.000 0.818 101 A CB 0.558 19.622 19.000 0.106 0.000 1.087 101 A HN 0.901 nan 8.150 nan 0.000 0.504 102 L N 0.762 121.918 121.223 -0.112 0.000 2.445 102 L HA 0.356 4.679 4.340 -0.028 0.000 0.207 102 L C 0.852 177.684 176.870 -0.063 0.000 1.053 102 L CA 0.641 55.365 54.840 -0.193 0.000 0.841 102 L CB 0.197 42.065 42.059 -0.319 0.000 1.074 102 L HN 0.763 nan 8.230 nan 0.000 0.479 103 K N -0.715 119.681 120.400 -0.007 0.000 2.562 103 K HA 0.500 4.803 4.320 -0.028 0.000 0.267 103 K C -0.586 176.123 176.600 0.180 0.000 0.938 103 K CA 0.120 56.446 56.287 0.065 0.000 0.840 103 K CB 2.007 34.530 32.500 0.037 0.000 1.390 103 K HN 0.078 nan 8.250 nan 0.000 0.428 104 G N 2.282 111.193 108.800 0.187 0.000 2.660 104 G HA2 -0.135 3.808 3.960 -0.028 0.000 0.215 104 G HA3 -0.135 3.808 3.960 -0.028 0.000 0.215 104 G C -1.535 173.503 174.900 0.230 0.000 1.345 104 G CA -0.648 44.594 45.100 0.238 0.000 0.877 104 G HN 0.487 nan 8.290 nan 0.000 0.549 105 K N 0.286 120.733 120.400 0.078 0.000 2.507 105 K HA 0.657 4.960 4.320 -0.028 0.000 0.252 105 K C 0.345 176.581 176.600 -0.607 0.000 0.943 105 K CA -0.151 56.034 56.287 -0.170 0.000 0.808 105 K CB 1.797 34.232 32.500 -0.108 0.000 1.142 105 K HN 1.311 nan 8.250 nan 0.000 0.426 106 G N 0.776 108.954 108.800 -1.036 0.000 2.772 106 G HA2 0.795 4.738 3.960 -0.028 0.000 0.284 106 G HA3 0.795 4.738 3.960 -0.028 0.000 0.284 106 G C -0.985 173.451 174.900 -0.774 0.000 1.217 106 G CA -0.306 43.997 45.100 -1.329 0.000 0.831 106 G HN 0.714 nan 8.290 nan 0.000 0.523 107 G N -1.365 107.035 108.800 -0.665 0.000 2.441 107 G HA2 0.543 4.487 3.960 -0.028 0.000 0.294 107 G HA3 0.543 4.487 3.960 -0.028 0.000 0.294 107 G C -1.613 172.911 174.900 -0.627 0.000 1.393 107 G CA -0.440 44.161 45.100 -0.832 0.000 0.796 107 G HN 0.714 nan 8.290 nan 0.000 0.494 108 M N 0.657 119.768 119.600 -0.815 0.000 2.311 108 M HA 0.693 5.156 4.480 -0.028 0.000 0.325 108 M C -1.565 174.529 176.300 -0.344 0.000 1.061 108 M CA -0.987 54.007 55.300 -0.512 0.000 0.957 108 M CB 1.878 34.137 32.600 -0.568 0.000 1.646 108 M HN 0.474 nan 8.290 nan 0.000 0.434 109 L N 5.489 126.613 121.223 -0.164 0.000 2.282 109 L HA 0.646 4.970 4.340 -0.028 0.000 0.288 109 L C -1.760 175.050 176.870 -0.100 0.000 1.033 109 L CA -0.202 54.599 54.840 -0.065 0.000 0.807 109 L CB 1.387 43.328 42.059 -0.197 0.000 1.209 109 L HN 0.667 nan 8.230 nan 0.000 0.423 110 L N 4.670 125.925 121.223 0.053 0.000 2.354 110 L HA 0.744 5.067 4.340 -0.028 0.000 0.264 110 L C -0.732 176.397 176.870 0.432 0.000 1.008 110 L CA -0.314 54.649 54.840 0.205 0.000 0.819 110 L CB 2.087 44.141 42.059 -0.007 0.000 1.339 110 L HN 0.725 nan 8.230 nan 0.000 0.420 111 Q N -0.704 119.364 119.800 0.446 0.000 2.435 111 Q HA 0.665 4.989 4.340 -0.028 0.000 0.282 111 Q C -1.039 174.968 176.000 0.010 0.000 1.020 111 Q CA -1.005 54.952 55.803 0.256 0.000 0.820 111 Q CB 1.903 30.646 28.738 0.008 0.000 1.436 111 Q HN 0.614 nan 8.270 nan 0.000 0.395 112 T N -2.214 112.153 114.554 -0.313 0.000 2.816 112 T HA 0.340 4.674 4.350 -0.028 0.000 0.282 112 T C -1.841 172.869 174.700 0.016 0.000 0.993 112 T CA -1.399 60.450 62.100 -0.418 0.000 0.994 112 T CB 0.502 68.979 68.868 -0.650 0.000 1.025 112 T HN 0.454 nan 8.240 nan 0.000 0.529 113 P HA -0.038 nan 4.420 nan 0.000 0.219 113 P C 0.791 178.069 177.300 -0.037 0.000 1.146 113 P CA 0.962 64.000 63.100 -0.103 0.000 0.808 113 P CB -0.028 31.527 31.700 -0.241 0.000 0.779 114 E N -1.845 118.326 120.200 -0.049 0.000 2.489 114 E HA 0.238 4.571 4.350 -0.028 0.000 0.193 114 E C 1.432 178.103 176.600 0.117 0.000 1.057 114 E CA 0.644 57.051 56.400 0.012 0.000 0.866 114 E CB -0.682 28.997 29.700 -0.034 0.000 0.916 114 E HN 0.160 nan 8.360 nan 0.000 0.500 115 G N 1.436 110.287 108.800 0.085 0.000 2.175 115 G HA2 -0.315 3.628 3.960 -0.028 0.000 0.244 115 G HA3 -0.315 3.628 3.960 -0.028 0.000 0.244 115 G C -0.089 174.732 174.900 -0.132 0.000 0.982 115 G CA 0.034 45.148 45.100 0.023 0.000 0.641 115 G HN 0.405 nan 8.290 nan 0.000 0.527 116 D N 1.064 121.422 120.400 -0.070 0.000 2.425 116 D HA 0.593 5.217 4.640 -0.028 0.000 0.247 116 D C 0.599 176.930 176.300 0.052 0.000 1.147 116 D CA 0.967 54.948 54.000 -0.032 0.000 0.879 116 D CB 0.739 41.520 40.800 -0.030 0.000 1.179 116 D HN 0.793 nan 8.370 nan 0.000 0.456 117 A N 3.317 126.189 122.820 0.086 0.000 2.330 117 A HA 0.744 5.048 4.320 -0.028 0.000 0.329 117 A C -0.672 177.037 177.584 0.209 0.000 1.135 117 A CA -0.752 51.385 52.037 0.165 0.000 0.817 117 A CB 1.488 20.512 19.000 0.041 0.000 1.269 117 A HN 0.548 nan 8.150 nan 0.000 0.469 118 K N 0.580 121.098 120.400 0.196 0.000 2.523 118 K HA 0.415 4.718 4.320 -0.028 0.000 0.257 118 K C -1.936 174.731 176.600 0.111 0.000 0.932 118 K CA -0.391 55.955 56.287 0.098 0.000 0.812 118 K CB 1.296 33.760 32.500 -0.061 0.000 1.326 118 K HN 0.838 nan 8.250 nan 0.000 0.433 119 W N 7.415 128.654 121.300 -0.102 0.000 2.587 119 W HA 0.614 5.264 4.660 -0.017 0.000 0.324 119 W C -1.512 174.923 176.519 -0.141 0.000 1.040 119 W CA -0.940 56.328 57.345 -0.128 0.000 1.222 119 W CB 0.796 30.194 29.460 -0.102 0.000 1.381 119 W HN 0.467 nan 8.180 nan 0.000 0.483 120 I N 5.413 125.486 120.570 -0.828 0.000 2.439 120 I HA 0.088 4.242 4.170 -0.028 0.000 0.285 120 I C 0.352 175.818 176.117 -1.083 0.000 1.021 120 I CA -0.525 60.318 61.300 -0.762 0.000 1.091 120 I CB 2.024 39.723 38.000 -0.502 0.000 1.242 120 I HN 0.187 nan 8.210 nan 0.000 0.439 121 S N 7.110 122.311 115.700 -0.832 0.000 2.572 121 S HA 0.475 4.928 4.470 -0.028 0.000 0.279 121 S C -0.163 174.191 174.600 -0.410 0.000 1.341 121 S CA -0.089 57.741 58.200 -0.617 0.000 1.043 121 S CB 0.558 63.601 63.200 -0.262 0.000 0.887 121 S HN 0.457 nan 8.310 nan 0.000 0.516 122 M N 2.941 122.343 119.600 -0.331 0.000 2.204 122 M HA 0.344 4.807 4.480 -0.028 0.000 0.293 122 M C -0.456 175.824 176.300 -0.034 0.000 0.994 122 M CA -0.331 54.890 55.300 -0.132 0.000 0.925 122 M CB 1.880 34.491 32.600 0.017 0.000 1.577 122 M HN 0.740 nan 8.290 nan 0.000 0.439 123 E N 2.576 122.784 120.200 0.014 0.000 2.378 123 E HA 0.710 5.044 4.350 -0.028 0.000 0.265 123 E C -2.925 173.720 176.600 0.075 0.000 0.932 123 E CA -2.489 53.943 56.400 0.054 0.000 0.795 123 E CB 1.393 31.096 29.700 0.006 0.000 1.296 123 E HN 0.177 nan 8.360 nan 0.000 0.438 124 P HA 0.027 nan 4.420 nan 0.000 0.261 124 P C 0.575 177.885 177.300 0.016 0.000 1.183 124 P CA 1.629 64.755 63.100 0.045 0.000 0.761 124 P CB 0.430 32.156 31.700 0.044 0.000 0.785 125 G N 1.888 110.685 108.800 -0.006 0.000 2.232 125 G HA2 -0.206 3.737 3.960 -0.028 0.000 0.226 125 G HA3 -0.206 3.737 3.960 -0.028 0.000 0.226 125 G C 0.297 175.188 174.900 -0.016 0.000 0.996 125 G CA -0.139 44.953 45.100 -0.012 0.000 0.626 125 G HN 0.578 nan 8.290 nan 0.000 0.509 126 T N 1.711 116.258 114.554 -0.011 0.000 2.834 126 T HA 0.460 4.794 4.350 -0.028 0.000 0.298 126 T C 0.371 175.056 174.700 -0.024 0.000 0.966 126 T CA 0.204 62.288 62.100 -0.027 0.000 1.141 126 T CB 1.955 70.799 68.868 -0.040 0.000 0.905 126 T HN 0.430 nan 8.240 nan 0.000 0.535 127 V N 5.209 125.107 119.914 -0.027 0.000 2.394 127 V HA 0.391 4.495 4.120 -0.028 0.000 0.282 127 V C 0.088 176.167 176.094 -0.025 0.000 1.031 127 V CA -0.654 61.640 62.300 -0.010 0.000 0.881 127 V CB 1.715 33.537 31.823 -0.000 0.000 0.982 127 V HN 0.647 nan 8.190 nan 0.000 0.451 128 V N 5.164 125.065 119.914 -0.022 0.000 2.459 128 V HA 0.350 4.453 4.120 -0.028 0.000 0.295 128 V C -0.789 175.296 176.094 -0.015 0.000 1.029 128 V CA -0.838 61.411 62.300 -0.086 0.000 0.874 128 V CB 1.658 33.338 31.823 -0.238 0.000 0.985 128 V HN 0.791 nan 8.190 nan 0.000 0.438 129 Y N 4.700 124.911 120.300 -0.148 0.000 2.404 129 Y HA 0.554 5.076 4.550 -0.046 0.000 0.344 129 Y C -0.171 175.610 175.900 -0.197 0.000 0.970 129 Y CA -0.504 57.522 58.100 -0.123 0.000 1.180 129 Y CB 1.313 39.712 38.460 -0.101 0.000 1.138 129 Y HN 0.420 nan 8.280 nan 0.000 0.510 130 V N 9.930 129.476 119.914 -0.613 0.000 2.320 130 V HA 0.268 4.371 4.120 -0.028 0.000 0.265 130 V C -2.127 173.505 176.094 -0.769 0.000 1.048 130 V CA -1.884 60.036 62.300 -0.633 0.000 0.865 130 V CB 0.305 31.799 31.823 -0.549 0.000 1.043 130 V HN 0.732 nan 8.190 nan 0.000 0.474 131 P HA 0.256 nan 4.420 nan 0.000 0.272 131 P C -2.614 174.725 177.300 0.065 0.000 1.240 131 P CA -1.550 61.311 63.100 -0.398 0.000 0.791 131 P CB -0.121 31.600 31.700 0.036 0.000 0.978 132 P HA -0.084 nan 4.420 nan 0.000 0.265 132 P C -0.540 176.896 177.300 0.226 0.000 1.187 132 P CA 0.960 64.093 63.100 0.056 0.000 0.766 132 P CB -0.226 31.483 31.700 0.015 0.000 0.820 133 Y N -2.068 118.358 120.300 0.211 0.000 4.766 133 Y HA -0.201 4.334 4.550 -0.024 0.000 0.289 133 Y C 0.073 176.077 175.900 0.174 0.000 0.965 133 Y CA 0.734 58.911 58.100 0.129 0.000 1.738 133 Y CB -2.589 35.850 38.460 -0.036 0.000 1.062 133 Y HN 0.380 nan 8.280 nan 0.000 0.440 134 W N 1.745 123.164 121.300 0.199 0.000 2.338 134 W HA 0.711 5.357 4.660 -0.023 0.000 0.307 134 W C 0.507 176.976 176.519 -0.083 0.000 1.167 134 W CA -0.200 57.199 57.345 0.090 0.000 1.208 134 W CB 0.805 30.264 29.460 -0.001 0.000 1.228 134 W HN 0.204 nan 8.180 nan 0.000 0.499 135 A N 4.361 127.015 122.820 -0.276 0.000 2.366 135 A HA 0.481 4.785 4.320 -0.028 0.000 0.249 135 A C -0.321 177.159 177.584 -0.172 0.000 1.084 135 A CA -0.063 51.478 52.037 -0.826 0.000 0.794 135 A CB 0.155 18.033 19.000 -1.869 0.000 1.034 135 A HN 0.709 nan 8.150 nan 0.000 0.491 136 H N -0.088 118.805 119.070 -0.295 0.000 2.954 136 H HA 0.713 5.258 4.556 -0.019 0.000 0.361 136 H C -1.007 174.161 175.328 -0.267 0.000 1.122 136 H CA -0.841 55.061 56.048 -0.244 0.000 1.217 136 H CB 1.051 30.580 29.762 -0.388 0.000 1.776 136 H HN 0.857 nan 8.280 nan 0.000 0.533 137 R N 1.886 122.195 120.500 -0.319 0.000 2.621 137 R HA 0.436 4.760 4.340 -0.028 0.000 0.284 137 R C -1.248 174.883 176.300 -0.282 0.000 0.998 137 R CA -0.445 55.417 56.100 -0.396 0.000 0.895 137 R CB 2.042 31.814 30.300 -0.880 0.000 1.195 137 R HN 0.854 nan 8.270 nan 0.000 0.450 138 T N 0.060 114.545 114.554 -0.115 0.000 2.929 138 T HA 0.637 4.971 4.350 -0.028 0.000 0.284 138 T C -0.348 174.460 174.700 0.180 0.000 1.014 138 T CA -0.693 61.410 62.100 0.004 0.000 1.051 138 T CB 1.823 70.739 68.868 0.081 0.000 1.028 138 T HN 0.250 nan 8.240 nan 0.000 0.485 139 V N 2.256 122.302 119.914 0.220 0.000 2.760 139 V HA 0.491 4.595 4.120 -0.028 0.000 0.309 139 V C -0.660 175.504 176.094 0.115 0.000 1.077 139 V CA -1.071 61.399 62.300 0.284 0.000 0.910 139 V CB 2.065 34.083 31.823 0.324 0.000 1.008 139 V HN 0.998 nan 8.190 nan 0.000 0.424 140 N N 3.929 122.735 118.700 0.176 0.000 2.439 140 N HA 0.361 5.084 4.740 -0.028 0.000 0.249 140 N C 0.283 175.647 175.510 -0.243 0.000 1.003 140 N CA -0.477 52.567 53.050 -0.009 0.000 0.942 140 N CB 1.259 39.893 38.487 0.245 0.000 1.115 140 N HN 0.772 nan 8.380 nan 0.000 0.505 141 I N 0.478 120.748 120.570 -0.501 0.000 3.976 141 I HA 0.523 4.676 4.170 -0.028 0.000 0.337 141 I C 0.772 176.611 176.117 -0.462 0.000 1.359 141 I CA -0.589 60.124 61.300 -0.977 0.000 1.098 141 I CB 0.438 37.941 38.000 -0.830 0.000 1.027 141 I HN 0.271 nan 8.210 nan 0.000 0.394 142 G N 1.442 110.128 108.800 -0.189 0.000 3.075 142 G HA2 0.329 4.273 3.960 -0.028 0.000 0.253 142 G HA3 0.329 4.273 3.960 -0.028 0.000 0.253 142 G C -0.287 174.637 174.900 0.040 0.000 1.353 142 G CA 0.192 45.266 45.100 -0.043 0.000 1.051 142 G HN 0.314 nan 8.290 nan 0.000 0.553 143 D N -1.282 119.147 120.400 0.049 0.000 2.398 143 D HA 0.142 4.765 4.640 -0.028 0.000 0.210 143 D C 0.359 176.703 176.300 0.073 0.000 1.094 143 D CA 0.109 54.143 54.000 0.058 0.000 0.839 143 D CB 0.597 41.424 40.800 0.046 0.000 0.963 143 D HN 0.436 nan 8.370 nan 0.000 0.506 144 E N 0.340 120.589 120.200 0.083 0.000 2.320 144 E HA 0.466 4.800 4.350 -0.028 0.000 0.264 144 E C -2.691 173.984 176.600 0.125 0.000 0.923 144 E CA -2.524 53.937 56.400 0.102 0.000 0.796 144 E CB 1.693 31.444 29.700 0.085 0.000 1.262 144 E HN -0.125 nan 8.360 nan 0.000 0.428 145 P HA -0.072 nan 4.420 nan 0.000 0.264 145 P C -1.134 176.249 177.300 0.138 0.000 1.183 145 P CA 0.315 63.440 63.100 0.040 0.000 0.763 145 P CB 0.198 31.829 31.700 -0.115 0.000 0.807 146 F N 5.111 125.055 119.950 -0.010 0.000 2.404 146 F HA 0.528 5.045 4.527 -0.017 0.000 0.354 146 F C -0.643 175.170 175.800 0.022 0.000 1.122 146 F CA -1.037 56.995 58.000 0.053 0.000 1.080 146 F CB 0.229 39.302 39.000 0.122 0.000 1.131 146 F HN 0.131 nan 8.300 nan 0.000 0.471 147 I N 8.164 128.531 120.570 -0.339 0.000 2.465 147 I HA 0.476 4.630 4.170 -0.028 0.000 0.291 147 I C -1.118 174.742 176.117 -0.429 0.000 1.014 147 I CA -0.796 60.253 61.300 -0.419 0.000 1.093 147 I CB 1.676 39.552 38.000 -0.208 0.000 1.267 147 I HN 0.570 nan 8.210 nan 0.000 0.431 148 F N 5.054 124.778 119.950 -0.376 0.000 2.662 148 F HA 0.758 5.254 4.527 -0.052 0.000 0.312 148 F C -1.830 173.858 175.800 -0.188 0.000 1.113 148 F CA -1.295 56.517 58.000 -0.313 0.000 0.951 148 F CB 1.362 40.154 39.000 -0.346 0.000 1.344 148 F HN 0.236 nan 8.300 nan 0.000 0.462 149 L N 2.526 123.802 121.223 0.088 0.000 2.322 149 L HA 0.942 5.265 4.340 -0.028 0.000 0.281 149 L C -0.961 175.931 176.870 0.036 0.000 1.014 149 L CA -0.671 54.196 54.840 0.045 0.000 0.815 149 L CB 1.324 43.375 42.059 -0.014 0.000 1.247 149 L HN 1.033 nan 8.230 nan 0.000 0.421 150 A N 5.489 128.314 122.820 0.009 0.000 2.355 150 A HA 0.857 5.160 4.320 -0.028 0.000 0.317 150 A C -1.151 176.543 177.584 0.183 0.000 1.094 150 A CA -0.456 51.485 52.037 -0.160 0.000 0.764 150 A CB 0.904 19.557 19.000 -0.578 0.000 1.230 150 A HN 0.619 nan 8.150 nan 0.000 0.448 151 I N 2.499 123.171 120.570 0.169 0.000 2.436 151 I HA 0.571 4.725 4.170 -0.028 0.000 0.289 151 I C -0.851 175.408 176.117 0.237 0.000 1.010 151 I CA -0.343 61.063 61.300 0.178 0.000 1.098 151 I CB 1.415 39.462 38.000 0.078 0.000 1.266 151 I HN 0.631 nan 8.210 nan 0.000 0.434 152 Y N 3.919 124.256 120.300 0.062 0.000 2.571 152 Y HA 0.799 5.323 4.550 -0.042 0.000 0.341 152 Y C -3.163 172.725 175.900 -0.020 0.000 1.076 152 Y CA -3.782 54.328 58.100 0.017 0.000 1.029 152 Y CB 0.626 39.111 38.460 0.042 0.000 1.308 152 Y HN 0.281 nan 8.280 nan 0.000 0.461 153 P HA 0.133 nan 4.420 nan 0.000 0.265 153 P C 0.360 177.630 177.300 -0.050 0.000 1.193 153 P CA 0.731 63.804 63.100 -0.045 0.000 0.765 153 P CB 1.165 32.831 31.700 -0.056 0.000 0.823 154 A N 3.806 126.585 122.820 -0.069 0.000 2.024 154 A HA -0.198 4.106 4.320 -0.028 0.000 0.220 154 A C 1.470 179.052 177.584 -0.003 0.000 1.164 154 A CA 2.043 54.054 52.037 -0.044 0.000 0.643 154 A CB -0.945 18.036 19.000 -0.032 0.000 0.806 154 A HN 0.635 nan 8.150 nan 0.000 0.451 155 D N -1.148 119.242 120.400 -0.016 0.000 2.340 155 D HA 0.373 4.997 4.640 -0.028 0.000 0.217 155 D C 1.336 177.613 176.300 -0.039 0.000 1.081 155 D CA 0.665 54.658 54.000 -0.012 0.000 0.842 155 D CB -0.298 40.497 40.800 -0.008 0.000 0.934 155 D HN 0.265 nan 8.370 nan 0.000 0.511 156 A N 0.855 123.621 122.820 -0.090 0.000 1.933 156 A HA 0.346 4.649 4.320 -0.028 0.000 0.218 156 A C 1.689 179.198 177.584 -0.126 0.000 1.175 156 A CA 1.256 53.171 52.037 -0.203 0.000 0.628 156 A CB -1.179 17.456 19.000 -0.608 0.000 0.814 156 A HN 0.672 nan 8.150 nan 0.000 0.444 157 G N -1.718 107.010 108.800 -0.119 0.000 2.740 157 G HA2 -0.122 3.821 3.960 -0.028 0.000 0.250 157 G HA3 -0.122 3.821 3.960 -0.028 0.000 0.250 157 G C -0.452 174.270 174.900 -0.296 0.000 1.358 157 G CA 0.293 45.338 45.100 -0.091 0.000 0.897 157 G HN 1.088 nan 8.290 nan 0.000 0.567 158 H N -0.551 118.500 119.070 -0.032 0.000 2.717 158 H HA 0.594 5.133 4.556 -0.029 0.000 0.366 158 H C -0.915 174.333 175.328 -0.135 0.000 1.132 158 H CA -0.216 55.699 56.048 -0.222 0.000 1.180 158 H CB 2.159 31.569 29.762 -0.587 0.000 1.678 158 H HN 0.596 nan 8.280 nan 0.000 0.537 159 D N 2.113 122.511 120.400 -0.004 0.000 2.446 159 D HA 0.121 4.744 4.640 -0.028 0.000 0.251 159 D C -0.424 175.916 176.300 0.067 0.000 1.137 159 D CA -0.333 53.712 54.000 0.075 0.000 0.890 159 D CB 0.221 41.099 40.800 0.130 0.000 1.071 159 D HN 0.537 nan 8.370 nan 0.000 0.528 160 Y N 1.802 122.230 120.300 0.213 0.000 2.436 160 Y HA 0.169 4.702 4.550 -0.029 0.000 0.288 160 Y C 2.450 178.458 175.900 0.179 0.000 1.112 160 Y CA 0.463 58.694 58.100 0.220 0.000 1.220 160 Y CB 0.263 38.839 38.460 0.193 0.000 1.073 160 Y HN 0.524 nan 8.280 nan 0.000 0.552 161 G N -0.070 108.900 108.800 0.282 0.000 2.513 161 G HA2 -0.326 3.618 3.960 -0.028 0.000 0.219 161 G HA3 -0.326 3.618 3.960 -0.028 0.000 0.219 161 G C 1.719 176.689 174.900 0.117 0.000 1.160 161 G CA 1.974 47.173 45.100 0.166 0.000 0.767 161 G HN 0.295 nan 8.290 nan 0.000 0.571 162 T N 1.328 115.960 114.554 0.129 0.000 2.684 162 T HA -0.105 4.229 4.350 -0.028 0.000 0.267 162 T C 2.304 177.064 174.700 0.100 0.000 1.036 162 T CA 1.155 63.318 62.100 0.104 0.000 1.148 162 T CB -0.095 68.853 68.868 0.133 0.000 0.863 162 T HN 0.125 nan 8.240 nan 0.000 0.436 163 I N 1.282 121.927 120.570 0.126 0.000 2.500 163 I HA 0.034 4.188 4.170 -0.028 0.000 0.252 163 I C 2.874 178.985 176.117 -0.009 0.000 1.142 163 I CA 0.648 61.974 61.300 0.044 0.000 1.451 163 I CB -1.599 36.450 38.000 0.083 0.000 1.093 163 I HN 0.168 nan 8.210 nan 0.000 0.430 164 A N 1.075 123.895 122.820 0.000 0.000 1.972 164 A HA -0.201 4.102 4.320 -0.028 0.000 0.219 164 A C 2.191 179.624 177.584 -0.252 0.000 1.169 164 A CA 1.646 53.531 52.037 -0.252 0.000 0.635 164 A CB -0.430 18.559 19.000 -0.018 0.000 0.810 164 A HN 0.553 nan 8.150 nan 0.000 0.446 165 E N -0.003 120.136 120.200 -0.102 0.000 2.042 165 E HA -0.093 4.241 4.350 -0.028 0.000 0.189 165 E C 1.737 178.295 176.600 -0.070 0.000 0.974 165 E CA 1.190 57.540 56.400 -0.084 0.000 0.806 165 E CB -0.159 29.514 29.700 -0.044 0.000 0.769 165 E HN 0.732 nan 8.360 nan 0.000 0.451 166 K N 0.612 120.999 120.400 -0.021 0.000 2.360 166 K HA 0.288 4.592 4.320 -0.028 0.000 0.196 166 K C 0.993 177.704 176.600 0.184 0.000 1.049 166 K CA 0.477 56.791 56.287 0.045 0.000 1.049 166 K CB 0.984 33.497 32.500 0.022 0.000 0.881 166 K HN 0.164 nan 8.250 nan 0.000 0.542 167 G N 1.727 110.574 108.800 0.080 0.000 2.645 167 G HA2 -0.288 3.655 3.960 -0.028 0.000 0.239 167 G HA3 -0.288 3.655 3.960 -0.028 0.000 0.239 167 G C -0.811 174.129 174.900 0.066 0.000 1.331 167 G CA -0.366 44.798 45.100 0.106 0.000 0.890 167 G HN 0.159 nan 8.290 nan 0.000 0.572 168 F N 0.598 120.477 119.950 -0.118 0.000 2.432 168 F HA 0.560 5.069 4.527 -0.030 0.000 0.329 168 F C 1.842 177.343 175.800 -0.498 0.000 1.076 168 F CA 0.263 58.102 58.000 -0.269 0.000 1.018 168 F CB 2.007 40.844 39.000 -0.273 0.000 1.201 168 F HN 0.655 nan 8.300 nan 0.000 0.489 169 S N -0.085 115.161 115.700 -0.756 0.000 2.515 169 S HA 0.074 4.528 4.470 -0.028 0.000 0.231 169 S C 0.404 174.755 174.600 -0.415 0.000 0.987 169 S CA 0.496 58.000 58.200 -1.160 0.000 0.936 169 S CB -0.316 61.901 63.200 -1.639 0.000 0.766 169 S HN 0.385 nan 8.310 nan 0.000 0.528 170 K N 1.164 121.446 120.400 -0.196 0.000 2.340 170 K HA 0.640 4.943 4.320 -0.028 0.000 0.244 170 K C -0.298 176.260 176.600 -0.070 0.000 0.973 170 K CA -0.799 55.425 56.287 -0.105 0.000 0.828 170 K CB 2.157 34.601 32.500 -0.092 0.000 1.226 170 K HN 0.385 nan 8.250 nan 0.000 0.437 171 I N -2.456 118.082 120.570 -0.052 0.000 3.002 171 I HA 0.592 4.746 4.170 -0.028 0.000 0.310 171 I C -0.668 175.417 176.117 -0.053 0.000 1.087 171 I CA -1.290 60.001 61.300 -0.016 0.000 1.017 171 I CB 2.129 40.173 38.000 0.074 0.000 1.226 171 I HN 0.041 nan 8.210 nan 0.000 0.443 172 V N 4.890 124.815 119.914 0.018 0.000 2.378 172 V HA 0.531 4.634 4.120 -0.028 0.000 0.288 172 V C 0.034 176.246 176.094 0.197 0.000 1.016 172 V CA -0.392 61.904 62.300 -0.005 0.000 0.840 172 V CB 1.061 32.815 31.823 -0.114 0.000 0.994 172 V HN 0.707 nan 8.190 nan 0.000 0.431 173 I N 0.837 121.470 120.570 0.104 0.000 3.002 173 I HA 0.786 4.939 4.170 -0.028 0.000 0.310 173 I C -0.464 175.639 176.117 -0.024 0.000 1.087 173 I CA -0.963 60.329 61.300 -0.013 0.000 1.017 173 I CB 2.435 40.420 38.000 -0.026 0.000 1.226 173 I HN 0.605 nan 8.210 nan 0.000 0.443 174 E N 2.197 122.228 120.200 -0.281 0.000 2.156 174 E HA 0.363 4.696 4.350 -0.028 0.000 0.279 174 E C -1.224 175.327 176.600 -0.081 0.000 0.965 174 E CA -0.414 55.904 56.400 -0.137 0.000 0.789 174 E CB 1.260 30.790 29.700 -0.284 0.000 1.098 174 E HN 0.665 nan 8.360 nan 0.000 0.397 175 E N 4.020 124.207 120.200 -0.021 0.000 2.283 175 E HA 0.199 4.533 4.350 -0.028 0.000 0.258 175 E C -1.165 175.431 176.600 -0.007 0.000 0.893 175 E CA -0.460 55.927 56.400 -0.021 0.000 0.798 175 E CB 0.725 30.415 29.700 -0.017 0.000 1.242 175 E HN 0.799 nan 8.360 nan 0.000 0.414 176 N N 2.484 121.178 118.700 -0.010 0.000 2.758 176 N HA -0.253 4.471 4.740 -0.028 0.000 0.248 176 N C 0.590 176.103 175.510 0.005 0.000 1.076 176 N CA 0.339 53.387 53.050 -0.004 0.000 0.696 176 N CB -0.860 37.626 38.487 -0.002 0.000 0.979 176 N HN 0.908 nan 8.380 nan 0.000 0.550 177 G N -0.988 107.816 108.800 0.007 0.000 2.184 177 G HA2 -0.351 3.593 3.960 -0.028 0.000 0.264 177 G HA3 -0.351 3.593 3.960 -0.028 0.000 0.264 177 G C -0.228 174.697 174.900 0.042 0.000 0.975 177 G CA 0.993 46.106 45.100 0.022 0.000 0.642 177 G HN 0.628 nan 8.290 nan 0.000 0.536 178 E N -0.301 119.924 120.200 0.041 0.000 2.227 178 E HA 0.581 4.914 4.350 -0.028 0.000 0.268 178 E C -0.337 176.310 176.600 0.078 0.000 0.907 178 E CA -1.115 55.315 56.400 0.049 0.000 0.786 178 E CB 2.675 32.389 29.700 0.023 0.000 1.191 178 E HN 0.075 nan 8.360 nan 0.000 0.411 179 V N 2.434 122.397 119.914 0.082 0.000 2.530 179 V HA 0.174 4.278 4.120 -0.028 0.000 0.282 179 V C 0.055 176.145 176.094 -0.007 0.000 1.048 179 V CA -0.020 62.341 62.300 0.101 0.000 0.997 179 V CB 0.261 32.085 31.823 0.001 0.000 0.987 179 V HN 0.543 nan 8.190 nan 0.000 0.477 180 K N 3.544 123.929 120.400 -0.024 0.000 2.427 180 K HA 0.677 4.980 4.320 -0.028 0.000 0.252 180 K C -1.610 174.883 176.600 -0.179 0.000 0.931 180 K CA -0.787 55.443 56.287 -0.096 0.000 0.793 180 K CB 2.739 35.211 32.500 -0.047 0.000 1.211 180 K HN 0.383 nan 8.250 nan 0.000 0.426 181 V N 3.414 123.175 119.914 -0.255 0.000 2.384 181 V HA 0.427 4.530 4.120 -0.028 0.000 0.287 181 V C -0.146 175.853 176.094 -0.157 0.000 1.020 181 V CA -0.680 61.439 62.300 -0.302 0.000 0.850 181 V CB 1.210 32.743 31.823 -0.484 0.000 0.987 181 V HN 0.635 nan 8.190 nan 0.000 0.436 182 V N 1.032 120.881 119.914 -0.107 0.000 3.181 182 V HA 0.701 4.804 4.120 -0.028 0.000 0.308 182 V C -0.753 175.317 176.094 -0.040 0.000 1.214 182 V CA -1.167 61.099 62.300 -0.057 0.000 1.053 182 V CB 2.155 33.959 31.823 -0.032 0.000 1.069 182 V HN 0.572 nan 8.190 nan 0.000 0.441 183 D N 2.554 122.945 120.400 -0.016 0.000 2.488 183 D HA 0.139 4.763 4.640 -0.028 0.000 0.238 183 D C -0.002 176.314 176.300 0.027 0.000 1.138 183 D CA 0.723 54.724 54.000 0.001 0.000 0.873 183 D CB 0.162 40.984 40.800 0.037 0.000 1.183 183 D HN 0.728 nan 8.370 nan 0.000 0.458 184 N N 2.478 121.199 118.700 0.036 0.000 2.420 184 N HA 0.098 4.822 4.740 -0.028 0.000 0.262 184 N C -1.956 173.645 175.510 0.153 0.000 1.144 184 N CA -1.645 51.462 53.050 0.094 0.000 0.952 184 N CB 1.162 39.712 38.487 0.104 0.000 1.081 184 N HN 0.054 nan 8.380 nan 0.000 0.480 185 P HA -0.011 nan 4.420 nan 0.000 0.225 185 P C 0.448 177.821 177.300 0.121 0.000 1.156 185 P CA 0.837 64.004 63.100 0.112 0.000 0.787 185 P CB 0.210 31.959 31.700 0.080 0.000 0.802 186 R N -2.517 118.066 120.500 0.138 0.000 2.391 186 R HA 0.150 4.473 4.340 -0.028 0.000 0.249 186 R C 0.236 176.630 176.300 0.157 0.000 0.957 186 R CA -0.464 55.706 56.100 0.116 0.000 1.093 186 R CB -0.724 29.629 30.300 0.089 0.000 1.156 186 R HN 0.109 nan 8.270 nan 0.000 0.526 187 W N 0.000 121.303 121.300 0.005 0.000 2.388 187 W HA 0.000 4.644 4.660 -0.026 0.000 0.303 187 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 187 W CB 0.000 29.464 29.460 0.006 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535