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 1lk3_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVNLLQSGAA LVKPGASVKL ScKASGYTFT DFYIHWVKQS HGKSLEWIGY DATA SEQUENCE INPNSGYTNY NEKFKNKATL TVDKSTSTGY MELSRLTSED SANYScTRGV DATA SEQUENCE PGNNWFPYWG QGTLVTVSSA ETTAPSVYPL APGTALKSNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGALSSGVH TFPAVLQSGL YTLTSSVTVP SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.968 176.000 -0.054 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 2 V N 2.975 122.803 119.914 -0.142 0.000 2.617 2 V HA 0.122 4.243 4.120 0.001 0.000 0.304 2 V C 0.259 176.270 176.094 -0.139 0.000 1.040 2 V CA 0.579 62.727 62.300 -0.252 0.000 1.149 2 V CB 0.289 31.567 31.823 -0.908 0.000 0.914 2 V HN 0.290 nan 8.190 nan 0.000 0.487 3 N N 4.246 122.920 118.700 -0.043 0.000 2.308 3 N HA 0.592 5.333 4.740 0.001 0.000 0.283 3 N C -1.557 173.960 175.510 0.012 0.000 1.105 3 N CA -0.647 52.397 53.050 -0.010 0.000 0.840 3 N CB 1.623 40.102 38.487 -0.014 0.000 1.633 3 N HN 0.564 nan 8.380 nan 0.000 0.476 4 L N 2.776 124.007 121.223 0.014 0.000 2.372 4 L HA 0.510 4.850 4.340 0.001 0.000 0.273 4 L C -1.229 175.637 176.870 -0.006 0.000 0.989 4 L CA -0.940 53.898 54.840 -0.003 0.000 0.841 4 L CB 1.588 43.633 42.059 -0.023 0.000 1.225 4 L HN 0.447 nan 8.230 nan 0.000 0.414 5 L N 4.169 125.380 121.223 -0.021 0.000 2.262 5 L HA 0.411 4.751 4.340 0.001 0.000 0.288 5 L C -0.190 176.679 176.870 -0.002 0.000 1.035 5 L CA 0.222 55.056 54.840 -0.010 0.000 0.820 5 L CB 1.198 43.244 42.059 -0.023 0.000 1.204 5 L HN 0.547 nan 8.230 nan 0.000 0.424 6 Q N 2.179 121.995 119.800 0.027 0.000 2.214 6 Q HA 0.494 4.835 4.340 0.001 0.000 0.251 6 Q C 0.121 176.161 176.000 0.067 0.000 0.936 6 Q CA -0.704 55.139 55.803 0.067 0.000 0.894 6 Q CB 1.469 30.271 28.738 0.107 0.000 1.252 6 Q HN 0.804 nan 8.270 nan 0.000 0.448 7 S N 0.117 115.870 115.700 0.088 0.000 2.580 7 S HA 0.317 4.787 4.470 0.001 0.000 0.266 7 S C 0.528 175.167 174.600 0.065 0.000 1.354 7 S CA -0.581 57.660 58.200 0.070 0.000 1.008 7 S CB 0.436 63.686 63.200 0.082 0.000 0.898 7 S HN 0.707 nan 8.310 nan 0.000 0.555 8 G N -0.310 108.515 108.800 0.043 0.000 2.599 8 G HA2 0.515 4.476 3.960 0.001 0.000 0.264 8 G HA3 0.515 4.476 3.960 0.001 0.000 0.264 8 G C 0.255 175.175 174.900 0.033 0.000 1.200 8 G CA -0.539 44.579 45.100 0.030 0.000 0.896 8 G HN 1.200 nan 8.290 nan 0.000 0.536 9 A N -0.682 122.149 122.820 0.019 0.000 2.547 9 A HA 0.515 4.835 4.320 0.001 0.000 0.233 9 A C 0.706 178.297 177.584 0.011 0.000 1.067 9 A CA 0.929 52.977 52.037 0.018 0.000 0.763 9 A CB -0.020 18.971 19.000 -0.014 0.000 1.007 9 A HN 2.084 nan 8.150 nan 0.000 0.506 10 A N 0.870 123.704 122.820 0.023 0.000 2.449 10 A HA 0.622 4.943 4.320 0.001 0.000 0.302 10 A C -1.105 176.494 177.584 0.025 0.000 1.048 10 A CA -0.470 51.578 52.037 0.019 0.000 0.708 10 A CB 1.248 20.261 19.000 0.023 0.000 1.274 10 A HN 1.658 nan 8.150 nan 0.000 0.410 11 L N 3.212 124.450 121.223 0.025 0.000 2.305 11 L HA 0.774 5.115 4.340 0.001 0.000 0.284 11 L C -0.525 176.382 176.870 0.063 0.000 1.013 11 L CA -0.490 54.381 54.840 0.051 0.000 0.819 11 L CB 1.543 43.635 42.059 0.055 0.000 1.227 11 L HN 1.024 nan 8.230 nan 0.000 0.417 12 V N 2.268 122.227 119.914 0.076 0.000 2.735 12 V HA 0.667 4.788 4.120 0.001 0.000 0.310 12 V C -0.288 175.848 176.094 0.069 0.000 1.061 12 V CA -0.958 61.377 62.300 0.058 0.000 0.913 12 V CB 1.756 33.602 31.823 0.040 0.000 1.005 12 V HN 0.651 nan 8.190 nan 0.000 0.428 13 K N 3.267 123.698 120.400 0.051 0.000 2.295 13 K HA 0.436 4.757 4.320 0.001 0.000 0.270 13 K C -2.578 174.045 176.600 0.038 0.000 1.011 13 K CA -1.697 54.617 56.287 0.047 0.000 0.953 13 K CB 0.912 33.431 32.500 0.032 0.000 0.956 13 K HN 0.556 nan 8.250 nan 0.000 0.477 14 P HA 0.009 nan 4.420 nan 0.000 0.268 14 P C 0.648 177.959 177.300 0.018 0.000 1.204 14 P CA 0.663 63.781 63.100 0.030 0.000 0.768 14 P CB 0.504 32.220 31.700 0.026 0.000 0.842 15 G N 1.264 110.072 108.800 0.014 0.000 2.268 15 G HA2 -0.195 3.765 3.960 0.001 0.000 0.240 15 G HA3 -0.195 3.765 3.960 0.001 0.000 0.240 15 G C 0.512 175.411 174.900 -0.002 0.000 1.010 15 G CA 0.128 45.231 45.100 0.004 0.000 0.618 15 G HN 0.848 nan 8.290 nan 0.000 0.516 16 A N -0.220 122.602 122.820 0.002 0.000 2.240 16 A HA 0.884 5.205 4.320 0.001 0.000 0.292 16 A C 0.638 178.213 177.584 -0.014 0.000 1.121 16 A CA 0.954 52.988 52.037 -0.005 0.000 0.851 16 A CB 0.825 19.827 19.000 0.002 0.000 1.167 16 A HN 1.111 nan 8.150 nan 0.000 0.503 17 S N -2.239 113.446 115.700 -0.024 0.000 2.677 17 S HA 0.723 5.194 4.470 0.001 0.000 0.304 17 S C -1.103 173.470 174.600 -0.046 0.000 1.108 17 S CA -0.481 57.694 58.200 -0.042 0.000 0.944 17 S CB 1.727 64.895 63.200 -0.053 0.000 1.127 17 S HN 1.290 nan 8.310 nan 0.000 0.511 18 V N 1.282 121.153 119.914 -0.071 0.000 2.969 18 V HA 0.625 4.746 4.120 0.001 0.000 0.304 18 V C -1.740 174.290 176.094 -0.106 0.000 1.192 18 V CA -0.677 61.580 62.300 -0.073 0.000 0.962 18 V CB 2.121 33.906 31.823 -0.063 0.000 1.045 18 V HN 0.840 nan 8.190 nan 0.000 0.428 19 K N 5.327 125.679 120.400 -0.080 0.000 2.450 19 K HA 0.673 4.994 4.320 0.001 0.000 0.257 19 K C -1.715 174.871 176.600 -0.022 0.000 0.953 19 K CA -0.619 55.620 56.287 -0.079 0.000 0.844 19 K CB 1.399 33.859 32.500 -0.068 0.000 1.103 19 K HN 0.525 nan 8.250 nan 0.000 0.429 20 L N 2.675 123.849 121.223 -0.082 0.000 2.343 20 L HA 0.436 4.776 4.340 0.001 0.000 0.275 20 L C 0.076 177.016 176.870 0.117 0.000 1.056 20 L CA 0.009 54.842 54.840 -0.012 0.000 0.804 20 L CB 1.599 43.585 42.059 -0.122 0.000 1.203 20 L HN 0.775 nan 8.230 nan 0.000 0.440 21 S N 0.302 116.107 115.700 0.175 0.000 2.566 21 S HA 0.690 5.161 4.470 0.001 0.000 0.298 21 S C -0.785 173.902 174.600 0.145 0.000 1.083 21 S CA -0.819 57.408 58.200 0.046 0.000 0.978 21 S CB 1.748 64.893 63.200 -0.093 0.000 1.073 21 S HN 0.708 nan 8.310 nan 0.000 0.491 22 c N 2.738 121.358 118.600 0.032 0.000 2.547 22 c HA 0.672 5.242 4.570 0.001 0.000 0.327 22 c C -0.620 173.412 174.090 -0.097 0.000 1.076 22 c CA -0.565 55.761 56.329 -0.005 0.000 1.390 22 c CB -0.343 42.111 42.510 -0.094 0.000 1.918 22 c HN 1.044 nan 8.230 nan 0.000 0.438 23 K N 4.298 124.634 120.400 -0.107 0.000 2.284 23 K HA 0.669 4.990 4.320 0.001 0.000 0.287 23 K C 0.171 176.699 176.600 -0.119 0.000 1.081 23 K CA 0.221 56.418 56.287 -0.149 0.000 0.910 23 K CB 0.707 33.134 32.500 -0.122 0.000 1.088 23 K HN 0.827 nan 8.250 nan 0.000 0.478 24 A N 3.277 126.005 122.820 -0.154 0.000 2.279 24 A HA 0.740 5.060 4.320 0.001 0.000 0.303 24 A C -0.724 176.726 177.584 -0.222 0.000 1.108 24 A CA -0.130 51.846 52.037 -0.102 0.000 0.830 24 A CB 0.609 19.642 19.000 0.055 0.000 1.106 24 A HN 0.948 nan 8.150 nan 0.000 0.493 25 S N -1.197 114.377 115.700 -0.211 0.000 2.578 25 S HA 0.620 5.091 4.470 0.001 0.000 0.272 25 S C 0.169 174.680 174.600 -0.148 0.000 1.145 25 S CA 0.218 58.283 58.200 -0.226 0.000 0.835 25 S CB 0.772 63.890 63.200 -0.137 0.000 1.104 25 S HN 2.659 nan 8.310 nan 0.000 0.458 26 G N 0.133 108.856 108.800 -0.129 0.000 2.157 26 G HA2 0.010 3.971 3.960 0.001 0.000 0.239 26 G HA3 0.010 3.971 3.960 0.001 0.000 0.239 26 G C -0.270 174.664 174.900 0.055 0.000 0.982 26 G CA 0.899 45.981 45.100 -0.030 0.000 0.650 26 G HN 2.294 nan 8.290 nan 0.000 0.527 27 Y N -3.035 117.213 120.300 -0.086 0.000 2.814 27 Y HA 0.627 5.178 4.550 0.001 0.000 0.348 27 Y C -0.128 175.808 175.900 0.059 0.000 1.245 27 Y CA -0.804 57.264 58.100 -0.052 0.000 1.086 27 Y CB 0.137 38.461 38.460 -0.227 0.000 1.373 27 Y HN 0.210 nan 8.280 nan 0.000 0.451 28 T N 3.685 118.404 114.554 0.274 0.000 2.775 28 T HA 0.070 4.420 4.350 0.001 0.000 0.281 28 T C 0.629 175.511 174.700 0.304 0.000 0.908 28 T CA 0.027 62.260 62.100 0.222 0.000 1.123 28 T CB -0.268 68.751 68.868 0.251 0.000 0.879 28 T HN 0.597 nan 8.240 nan 0.000 0.547 29 F N 4.176 124.056 119.950 -0.116 0.000 2.063 29 F HA -0.262 4.265 4.527 0.000 0.000 0.298 29 F C 2.616 178.534 175.800 0.197 0.000 1.105 29 F CA 2.436 60.411 58.000 -0.041 0.000 1.215 29 F CB -0.864 38.077 39.000 -0.100 0.000 0.972 29 F HN 0.614 nan 8.300 nan 0.000 0.483 30 T N -3.199 111.409 114.554 0.089 0.000 3.072 30 T HA -0.088 4.263 4.350 0.001 0.000 0.266 30 T C 1.334 176.042 174.700 0.013 0.000 1.127 30 T CA 1.213 63.297 62.100 -0.027 0.000 1.107 30 T CB -0.503 68.392 68.868 0.045 0.000 0.910 30 T HN 0.183 nan 8.240 nan 0.000 0.513 31 D N 0.153 120.612 120.400 0.097 0.000 2.355 31 D HA 0.259 4.900 4.640 0.001 0.000 0.218 31 D C -0.416 175.640 176.300 -0.406 0.000 1.004 31 D CA 0.325 54.251 54.000 -0.123 0.000 0.880 31 D CB 0.026 40.744 40.800 -0.137 0.000 0.911 31 D HN 0.442 nan 8.370 nan 0.000 0.528 32 F N -0.604 119.355 119.950 0.015 0.000 2.588 32 F HA 0.344 4.871 4.527 -0.000 0.000 0.314 32 F C -0.144 175.706 175.800 0.083 0.000 1.069 32 F CA -1.348 56.630 58.000 -0.037 0.000 0.931 32 F CB 0.982 39.925 39.000 -0.095 0.000 1.260 32 F HN -0.270 nan 8.300 nan 0.000 0.465 33 Y N 2.405 122.719 120.300 0.024 0.000 2.304 33 Y HA 0.389 4.940 4.550 0.001 0.000 0.327 33 Y C 0.251 176.172 175.900 0.035 0.000 1.209 33 Y CA -1.395 56.656 58.100 -0.082 0.000 1.299 33 Y CB 0.622 38.898 38.460 -0.307 0.000 1.249 33 Y HN 0.144 nan 8.280 nan 0.000 0.519 34 I N 3.835 124.476 120.570 0.119 0.000 2.330 34 I HA 0.199 4.370 4.170 0.001 0.000 0.289 34 I C -0.310 175.811 176.117 0.008 0.000 1.001 34 I CA -0.691 60.631 61.300 0.037 0.000 1.193 34 I CB 0.516 38.527 38.000 0.018 0.000 1.345 34 I HN 0.588 nan 8.210 nan 0.000 0.461 35 H N 4.667 123.642 119.070 -0.158 0.000 2.533 35 H HA 0.513 5.070 4.556 0.001 0.000 0.343 35 H C -1.213 173.837 175.328 -0.463 0.000 1.160 35 H CA -0.037 55.956 56.048 -0.093 0.000 1.218 35 H CB 1.513 31.241 29.762 -0.056 0.000 1.566 35 H HN 0.436 nan 8.280 nan 0.000 0.522 36 W N 1.215 122.436 121.300 -0.132 0.000 2.819 36 W HA 0.614 5.275 4.660 0.002 0.000 0.337 36 W C -1.165 175.226 176.519 -0.214 0.000 1.077 36 W CA -0.563 56.674 57.345 -0.179 0.000 1.226 36 W CB 1.560 30.915 29.460 -0.175 0.000 1.419 36 W HN 0.237 nan 8.180 nan 0.000 0.502 37 V N 2.602 122.583 119.914 0.112 0.000 2.876 37 V HA 0.506 4.627 4.120 0.001 0.000 0.312 37 V C -0.679 175.498 176.094 0.138 0.000 1.085 37 V CA -1.534 60.826 62.300 0.099 0.000 0.945 37 V CB 2.075 33.945 31.823 0.080 0.000 1.017 37 V HN 0.419 nan 8.190 nan 0.000 0.428 38 K N 2.890 123.319 120.400 0.048 0.000 2.292 38 K HA 0.628 4.948 4.320 0.001 0.000 0.257 38 K C -1.039 175.547 176.600 -0.023 0.000 0.940 38 K CA -0.585 55.626 56.287 -0.128 0.000 0.811 38 K CB 1.833 34.264 32.500 -0.116 0.000 1.120 38 K HN 0.761 nan 8.250 nan 0.000 0.428 39 Q N 2.841 122.586 119.800 -0.092 0.000 2.347 39 Q HA 0.251 4.592 4.340 0.001 0.000 0.265 39 Q C -1.456 174.530 176.000 -0.023 0.000 1.024 39 Q CA -0.611 55.193 55.803 0.003 0.000 0.731 39 Q CB 1.441 30.200 28.738 0.035 0.000 1.245 39 Q HN 0.712 nan 8.270 nan 0.000 0.472 40 S N 2.214 117.929 115.700 0.026 0.000 2.541 40 S HA 0.227 4.698 4.470 0.001 0.000 0.283 40 S C -0.287 174.379 174.600 0.110 0.000 1.196 40 S CA -0.748 57.488 58.200 0.060 0.000 1.062 40 S CB 0.840 64.089 63.200 0.083 0.000 1.009 40 S HN 0.746 nan 8.310 nan 0.000 0.502 41 H N 1.235 120.325 119.070 0.033 0.000 3.218 41 H HA 0.210 4.766 4.556 0.001 0.000 0.259 41 H C 1.445 176.801 175.328 0.047 0.000 0.834 41 H CA 1.942 58.017 56.048 0.045 0.000 1.424 41 H CB -0.594 29.208 29.762 0.066 0.000 1.405 41 H HN 1.126 nan 8.280 nan 0.000 0.520 42 G N 3.546 112.236 108.800 -0.183 0.000 2.425 42 G HA2 -0.218 3.742 3.960 0.001 0.000 0.177 42 G HA3 -0.218 3.742 3.960 0.001 0.000 0.177 42 G C 0.704 175.566 174.900 -0.062 0.000 0.999 42 G CA 0.368 45.400 45.100 -0.114 0.000 0.723 42 G HN 1.036 nan 8.290 nan 0.000 0.491 43 K N -0.768 119.604 120.400 -0.046 0.000 3.548 43 K HA -0.209 4.112 4.320 0.001 0.000 0.296 43 K C 0.370 176.984 176.600 0.024 0.000 1.324 43 K CA 1.482 57.760 56.287 -0.016 0.000 0.976 43 K CB -2.161 30.322 32.500 -0.029 0.000 1.294 43 K HN 1.638 nan 8.250 nan 0.000 0.464 44 S N 1.613 117.339 115.700 0.043 0.000 2.506 44 S HA 0.309 4.779 4.470 0.001 0.000 0.291 44 S C 0.262 174.926 174.600 0.107 0.000 1.230 44 S CA -0.494 57.752 58.200 0.076 0.000 1.107 44 S CB 0.067 63.317 63.200 0.083 0.000 0.942 44 S HN 0.304 nan 8.310 nan 0.000 0.502 45 L N 5.446 126.750 121.223 0.135 0.000 2.289 45 L HA 0.548 4.889 4.340 0.001 0.000 0.285 45 L C 0.290 177.305 176.870 0.241 0.000 1.049 45 L CA -0.287 54.666 54.840 0.189 0.000 0.804 45 L CB 1.240 43.433 42.059 0.222 0.000 1.195 45 L HN 0.654 nan 8.230 nan 0.000 0.428 46 E N 2.042 122.405 120.200 0.271 0.000 2.272 46 E HA 0.192 4.543 4.350 0.001 0.000 0.269 46 E C -1.720 175.099 176.600 0.365 0.000 0.877 46 E CA -0.762 55.854 56.400 0.359 0.000 0.755 46 E CB 2.572 32.544 29.700 0.453 0.000 1.192 46 E HN 0.426 nan 8.360 nan 0.000 0.422 47 W N 4.861 126.303 121.300 0.237 0.000 2.338 47 W HA 0.346 5.006 4.660 0.001 0.000 0.307 47 W C -0.177 176.418 176.519 0.126 0.000 1.167 47 W CA -0.246 57.211 57.345 0.187 0.000 1.208 47 W CB 0.464 30.091 29.460 0.278 0.000 1.228 47 W HN 0.637 nan 8.180 nan 0.000 0.499 48 I N 4.692 124.906 120.570 -0.593 0.000 2.494 48 I HA 0.307 4.477 4.170 0.001 0.000 0.250 48 I C 1.428 176.961 176.117 -0.973 0.000 1.112 48 I CA 1.108 61.937 61.300 -0.786 0.000 1.438 48 I CB -0.425 37.160 38.000 -0.692 0.000 1.111 48 I HN 0.619 nan 8.210 nan 0.000 0.431 49 G N -0.498 107.352 108.800 -1.584 0.000 2.341 49 G HA2 0.258 4.219 3.960 0.001 0.000 0.293 49 G HA3 0.258 4.219 3.960 0.001 0.000 0.293 49 G C -2.000 172.509 174.900 -0.651 0.000 1.298 49 G CA -0.434 43.695 45.100 -1.619 0.000 0.868 49 G HN 0.065 nan 8.290 nan 0.000 0.540 50 Y N -1.000 119.068 120.300 -0.387 0.000 2.605 50 Y HA 0.895 5.446 4.550 0.002 0.000 0.343 50 Y C -0.929 174.762 175.900 -0.348 0.000 1.036 50 Y CA -2.278 55.626 58.100 -0.327 0.000 1.065 50 Y CB 1.716 39.869 38.460 -0.511 0.000 1.288 50 Y HN 0.924 nan 8.280 nan 0.000 0.481 51 I N 2.623 123.259 120.570 0.110 0.000 2.647 51 I HA 0.438 4.609 4.170 0.001 0.000 0.295 51 I C -1.513 174.538 176.117 -0.111 0.000 1.078 51 I CA -0.855 60.450 61.300 0.008 0.000 1.048 51 I CB 1.836 39.832 38.000 -0.007 0.000 1.239 51 I HN 0.834 nan 8.210 nan 0.000 0.421 52 N N 8.275 126.865 118.700 -0.183 0.000 2.437 52 N HA 0.381 5.121 4.740 0.001 0.000 0.243 52 N C -2.194 173.246 175.510 -0.117 0.000 1.041 52 N CA -2.418 50.429 53.050 -0.338 0.000 0.940 52 N CB 1.546 39.838 38.487 -0.324 0.000 1.133 52 N HN 0.320 nan 8.380 nan 0.000 0.506 53 P HA -0.144 nan 4.420 nan 0.000 0.216 53 P C 1.136 178.404 177.300 -0.054 0.000 1.150 53 P CA 1.106 64.097 63.100 -0.181 0.000 0.837 53 P CB 0.218 31.503 31.700 -0.691 0.000 0.786 54 N N -0.628 118.045 118.700 -0.044 0.000 2.094 54 N HA -0.151 4.590 4.740 0.001 0.000 0.191 54 N C 1.415 176.944 175.510 0.032 0.000 1.023 54 N CA 1.886 54.941 53.050 0.010 0.000 0.857 54 N CB 0.030 38.524 38.487 0.012 0.000 1.013 54 N HN 0.183 nan 8.380 nan 0.000 0.426 55 S N -2.229 113.491 115.700 0.033 0.000 2.554 55 S HA 0.330 4.801 4.470 0.001 0.000 0.227 55 S C 1.299 175.945 174.600 0.077 0.000 1.050 55 S CA 0.550 58.785 58.200 0.060 0.000 0.927 55 S CB 1.002 64.245 63.200 0.072 0.000 0.859 55 S HN 0.472 nan 8.310 nan 0.000 0.494 56 G N 0.552 109.392 108.800 0.067 0.000 2.175 56 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 56 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 56 G C -0.099 174.839 174.900 0.063 0.000 0.982 56 G CA 0.073 45.210 45.100 0.062 0.000 0.641 56 G HN 0.705 nan 8.290 nan 0.000 0.527 57 Y N 2.959 123.234 120.300 -0.042 0.000 2.610 57 Y HA 0.407 4.958 4.550 0.001 0.000 0.332 57 Y C 1.094 176.930 175.900 -0.107 0.000 1.201 57 Y CA 1.138 59.209 58.100 -0.048 0.000 1.465 57 Y CB 0.675 39.117 38.460 -0.030 0.000 1.283 57 Y HN 0.428 nan 8.280 nan 0.000 0.563 58 T N 3.046 117.291 114.554 -0.515 0.000 2.924 58 T HA 0.378 4.729 4.350 0.001 0.000 0.291 58 T C -1.060 173.208 174.700 -0.720 0.000 1.045 58 T CA -1.195 60.580 62.100 -0.542 0.000 1.015 58 T CB 1.684 70.228 68.868 -0.540 0.000 1.103 58 T HN 0.632 nan 8.240 nan 0.000 0.496 59 N N 0.969 119.147 118.700 -0.870 0.000 2.577 59 N HA 0.294 5.035 4.740 0.001 0.000 0.275 59 N C -2.011 173.174 175.510 -0.541 0.000 1.091 59 N CA -0.568 52.106 53.050 -0.625 0.000 0.843 59 N CB 0.586 38.579 38.487 -0.823 0.000 1.295 59 N HN 0.675 nan 8.380 nan 0.000 0.530 60 Y N 1.100 121.265 120.300 -0.225 0.000 2.352 60 Y HA 0.342 4.893 4.550 0.002 0.000 0.326 60 Y C 1.105 176.977 175.900 -0.048 0.000 1.166 60 Y CA -0.750 57.225 58.100 -0.208 0.000 1.182 60 Y CB 0.888 39.267 38.460 -0.135 0.000 1.216 60 Y HN 0.447 nan 8.280 nan 0.000 0.474 61 N N 2.113 120.886 118.700 0.122 0.000 2.497 61 N HA -0.029 4.712 4.740 0.001 0.000 0.268 61 N C 0.676 176.341 175.510 0.258 0.000 1.171 61 N CA 0.348 53.589 53.050 0.318 0.000 0.948 61 N CB 0.775 39.535 38.487 0.456 0.000 1.069 61 N HN 0.801 nan 8.380 nan 0.000 0.460 62 E N 2.512 122.824 120.200 0.186 0.000 2.171 62 E HA -0.207 4.144 4.350 0.001 0.000 0.197 62 E C 0.851 177.463 176.600 0.020 0.000 0.997 62 E CA 1.266 57.719 56.400 0.089 0.000 0.810 62 E CB 0.184 29.926 29.700 0.069 0.000 0.738 62 E HN 0.630 nan 8.360 nan 0.000 0.467 63 K N -0.586 119.805 120.400 -0.015 0.000 2.362 63 K HA -0.096 4.225 4.320 0.001 0.000 0.200 63 K C 0.925 177.251 176.600 -0.458 0.000 1.046 63 K CA 0.788 56.920 56.287 -0.258 0.000 0.952 63 K CB 0.123 32.400 32.500 -0.372 0.000 0.753 63 K HN 0.141 nan 8.250 nan 0.000 0.466 64 F N 0.507 120.473 119.950 0.028 0.000 2.706 64 F HA 0.126 4.654 4.527 0.002 0.000 0.313 64 F C 1.565 177.315 175.800 -0.084 0.000 1.096 64 F CA -0.468 57.531 58.000 -0.002 0.000 1.219 64 F CB 0.390 39.406 39.000 0.026 0.000 1.051 64 F HN -0.111 nan 8.300 nan 0.000 0.568 65 K N -0.073 120.334 120.400 0.010 0.000 2.211 65 K HA -0.135 4.186 4.320 0.001 0.000 0.204 65 K C 0.844 177.299 176.600 -0.242 0.000 1.047 65 K CA 1.759 57.916 56.287 -0.217 0.000 0.935 65 K CB -0.255 32.140 32.500 -0.175 0.000 0.728 65 K HN 0.127 nan 8.250 nan 0.000 0.452 66 N N 0.418 119.041 118.700 -0.128 0.000 2.336 66 N HA -0.017 4.724 4.740 0.001 0.000 0.189 66 N C 1.090 176.549 175.510 -0.084 0.000 1.113 66 N CA 0.650 53.632 53.050 -0.113 0.000 0.858 66 N CB 0.685 39.124 38.487 -0.081 0.000 0.970 66 N HN 0.248 nan 8.380 nan 0.000 0.471 67 K N 0.588 120.959 120.400 -0.047 0.000 2.306 67 K HA 0.341 4.661 4.320 0.001 0.000 0.200 67 K C 0.071 176.648 176.600 -0.037 0.000 1.083 67 K CA 0.277 56.564 56.287 -0.001 0.000 0.959 67 K CB 0.423 32.991 32.500 0.113 0.000 0.994 67 K HN -0.009 nan 8.250 nan 0.000 0.492 68 A N -0.028 122.767 122.820 -0.043 0.000 2.340 68 A HA 0.685 5.006 4.320 0.001 0.000 0.331 68 A C -1.059 176.460 177.584 -0.108 0.000 1.140 68 A CA -0.528 51.459 52.037 -0.084 0.000 0.801 68 A CB 1.389 20.358 19.000 -0.051 0.000 1.234 68 A HN 0.147 nan 8.150 nan 0.000 0.469 69 T N 2.748 117.257 114.554 -0.075 0.000 2.890 69 T HA 0.491 4.842 4.350 0.001 0.000 0.295 69 T C -0.600 174.115 174.700 0.024 0.000 0.993 69 T CA -0.185 61.913 62.100 -0.005 0.000 0.979 69 T CB 0.441 69.265 68.868 -0.073 0.000 0.967 69 T HN 0.473 nan 8.240 nan 0.000 0.441 70 L N 3.889 125.205 121.223 0.155 0.000 2.309 70 L HA 0.794 5.135 4.340 0.001 0.000 0.282 70 L C 0.675 177.590 176.870 0.074 0.000 1.036 70 L CA -0.720 54.133 54.840 0.022 0.000 0.806 70 L CB 1.482 43.498 42.059 -0.073 0.000 1.220 70 L HN 0.768 nan 8.230 nan 0.000 0.429 71 T N -0.385 114.244 114.554 0.126 0.000 2.816 71 T HA 0.756 5.106 4.350 0.001 0.000 0.299 71 T C -0.609 174.260 174.700 0.282 0.000 1.230 71 T CA -0.760 61.437 62.100 0.160 0.000 1.007 71 T CB 2.025 70.962 68.868 0.114 0.000 1.289 71 T HN 0.490 nan 8.240 nan 0.000 0.508 72 V N -1.971 118.112 119.914 0.281 0.000 3.130 72 V HA 0.842 4.962 4.120 0.001 0.000 0.310 72 V C -1.754 174.545 176.094 0.340 0.000 1.158 72 V CA -0.832 61.692 62.300 0.373 0.000 1.029 72 V CB 2.223 34.269 31.823 0.372 0.000 1.057 72 V HN 1.106 nan 8.190 nan 0.000 0.436 73 D N 1.383 121.986 120.400 0.339 0.000 2.389 73 D HA 0.363 5.003 4.640 0.001 0.000 0.256 73 D C 0.600 176.982 176.300 0.136 0.000 1.239 73 D CA -0.437 53.699 54.000 0.226 0.000 0.925 73 D CB 1.926 42.882 40.800 0.260 0.000 1.145 73 D HN 0.694 nan 8.370 nan 0.000 0.542 74 K N 0.612 121.131 120.400 0.197 0.000 2.209 74 K HA -0.117 4.203 4.320 0.001 0.000 0.204 74 K C 1.873 178.484 176.600 0.017 0.000 1.048 74 K CA 1.167 57.568 56.287 0.190 0.000 0.940 74 K CB 0.098 32.730 32.500 0.219 0.000 0.729 74 K HN 0.351 nan 8.250 nan 0.000 0.451 75 S N 0.487 116.195 115.700 0.014 0.000 2.447 75 S HA -0.092 4.378 4.470 0.001 0.000 0.233 75 S C 1.808 176.363 174.600 -0.075 0.000 1.006 75 S CA 1.428 59.617 58.200 -0.019 0.000 0.957 75 S CB -0.349 62.853 63.200 0.004 0.000 0.773 75 S HN 0.375 nan 8.310 nan 0.000 0.507 76 T N -2.899 111.584 114.554 -0.118 0.000 3.040 76 T HA 0.381 4.732 4.350 0.001 0.000 0.266 76 T C 0.445 174.924 174.700 -0.369 0.000 1.005 76 T CA 0.245 62.242 62.100 -0.170 0.000 0.906 76 T CB -0.237 68.580 68.868 -0.084 0.000 1.082 76 T HN 0.237 nan 8.240 nan 0.000 0.531 77 S N 1.112 116.435 115.700 -0.629 0.000 3.614 77 S HA -0.133 4.338 4.470 0.001 0.000 0.360 77 S C 0.080 173.932 174.600 -1.248 0.000 1.023 77 S CA 0.824 58.153 58.200 -1.452 0.000 1.114 77 S CB -2.009 60.658 63.200 -0.888 0.000 0.907 77 S HN 0.823 nan 8.310 nan 0.000 0.470 78 T N 1.128 115.230 114.554 -0.753 0.000 2.824 78 T HA 0.621 4.972 4.350 0.001 0.000 0.282 78 T C 0.488 175.104 174.700 -0.140 0.000 0.993 78 T CA -0.056 61.797 62.100 -0.411 0.000 0.967 78 T CB 1.929 70.528 68.868 -0.449 0.000 0.960 78 T HN 0.461 nan 8.240 nan 0.000 0.441 79 G N 1.798 110.592 108.800 -0.011 0.000 2.356 79 G HA2 0.636 4.597 3.960 0.001 0.000 0.322 79 G HA3 0.636 4.597 3.960 0.001 0.000 0.322 79 G C -1.539 173.422 174.900 0.101 0.000 1.125 79 G CA -0.389 44.849 45.100 0.230 0.000 0.885 79 G HN 0.593 nan 8.290 nan 0.000 0.467 80 Y N 0.179 120.647 120.300 0.279 0.000 2.524 80 Y HA 0.670 5.221 4.550 0.001 0.000 0.344 80 Y C 0.274 176.066 175.900 -0.181 0.000 1.012 80 Y CA -0.995 57.161 58.100 0.095 0.000 1.068 80 Y CB 2.871 41.340 38.460 0.017 0.000 1.249 80 Y HN 0.505 nan 8.280 nan 0.000 0.468 81 M N 2.558 121.954 119.600 -0.340 0.000 2.165 81 M HA 0.350 4.831 4.480 0.001 0.000 0.283 81 M C -1.682 174.367 176.300 -0.418 0.000 0.978 81 M CA -0.363 54.536 55.300 -0.668 0.000 0.948 81 M CB 1.460 33.097 32.600 -1.605 0.000 1.599 81 M HN 0.798 nan 8.290 nan 0.000 0.450 82 E N 5.037 125.075 120.200 -0.269 0.000 2.197 82 E HA 0.505 4.856 4.350 0.001 0.000 0.281 82 E C -1.758 174.706 176.600 -0.227 0.000 0.995 82 E CA -0.550 55.726 56.400 -0.208 0.000 0.808 82 E CB 1.166 30.781 29.700 -0.142 0.000 1.093 82 E HN 0.777 nan 8.360 nan 0.000 0.394 83 L N 3.578 124.666 121.223 -0.225 0.000 2.298 83 L HA 0.374 4.715 4.340 0.001 0.000 0.284 83 L C -0.478 176.320 176.870 -0.120 0.000 1.013 83 L CA -0.633 54.088 54.840 -0.198 0.000 0.824 83 L CB 1.809 43.700 42.059 -0.280 0.000 1.221 83 L HN 0.463 nan 8.230 nan 0.000 0.418 84 S N 2.271 117.918 115.700 -0.087 0.000 2.509 84 S HA 0.481 4.951 4.470 0.001 0.000 0.297 84 S C -0.044 174.534 174.600 -0.038 0.000 1.118 84 S CA -0.766 57.396 58.200 -0.063 0.000 1.074 84 S CB 1.459 64.617 63.200 -0.069 0.000 1.038 84 S HN 0.614 nan 8.310 nan 0.000 0.498 85 R N 0.953 121.435 120.500 -0.030 0.000 3.188 85 R HA -0.152 4.189 4.340 0.001 0.000 0.247 85 R C -0.616 175.684 176.300 -0.001 0.000 0.918 85 R CA 0.129 56.220 56.100 -0.015 0.000 0.629 85 R CB -1.776 28.512 30.300 -0.020 0.000 1.087 85 R HN 0.519 nan 8.270 nan 0.000 0.462 86 L N 0.101 121.329 121.223 0.007 0.000 2.467 86 L HA 0.240 4.581 4.340 0.001 0.000 0.270 86 L C 1.473 178.366 176.870 0.038 0.000 1.205 86 L CA 0.503 55.361 54.840 0.030 0.000 0.828 86 L CB 0.561 42.642 42.059 0.037 0.000 1.101 86 L HN 0.431 nan 8.230 nan 0.000 0.479 87 T N -3.416 111.171 114.554 0.055 0.000 2.864 87 T HA 0.229 4.580 4.350 0.001 0.000 0.289 87 T C 0.889 175.634 174.700 0.075 0.000 1.082 87 T CA -0.129 62.003 62.100 0.053 0.000 1.009 87 T CB 1.512 70.405 68.868 0.043 0.000 1.234 87 T HN 0.607 nan 8.240 nan 0.000 0.526 88 S N -0.256 115.486 115.700 0.070 0.000 2.419 88 S HA -0.158 4.313 4.470 0.001 0.000 0.235 88 S C 1.470 176.129 174.600 0.099 0.000 1.019 88 S CA 1.292 59.543 58.200 0.085 0.000 0.982 88 S CB -0.869 62.373 63.200 0.069 0.000 0.789 88 S HN 0.785 nan 8.310 nan 0.000 0.490 89 E N 1.032 121.286 120.200 0.090 0.000 2.333 89 E HA -0.105 4.246 4.350 0.001 0.000 0.198 89 E C 0.758 177.445 176.600 0.146 0.000 1.007 89 E CA 0.993 57.454 56.400 0.102 0.000 0.845 89 E CB -0.098 29.649 29.700 0.078 0.000 0.766 89 E HN 0.642 nan 8.360 nan 0.000 0.507 90 D N 0.104 120.602 120.400 0.164 0.000 2.339 90 D HA 0.025 4.666 4.640 0.001 0.000 0.217 90 D C -0.008 176.461 176.300 0.282 0.000 1.050 90 D CA 0.210 54.358 54.000 0.247 0.000 0.856 90 D CB 0.383 41.308 40.800 0.210 0.000 0.922 90 D HN -0.109 nan 8.370 nan 0.000 0.518 91 S N 0.788 116.606 115.700 0.196 0.000 2.498 91 S HA 0.466 4.937 4.470 0.001 0.000 0.281 91 S C 0.324 175.003 174.600 0.131 0.000 1.265 91 S CA -0.273 58.035 58.200 0.179 0.000 1.071 91 S CB 1.113 64.397 63.200 0.141 0.000 0.894 91 S HN 0.364 nan 8.310 nan 0.000 0.491 92 A N 3.701 126.577 122.820 0.093 0.000 2.438 92 A HA 0.622 4.943 4.320 0.001 0.000 0.301 92 A C -1.306 176.199 177.584 -0.131 0.000 1.101 92 A CA -0.970 51.010 52.037 -0.095 0.000 0.621 92 A CB 0.695 19.487 19.000 -0.347 0.000 1.350 92 A HN 0.584 nan 8.150 nan 0.000 0.496 93 N N -0.188 118.406 118.700 -0.177 0.000 2.437 93 N HA 0.622 5.363 4.740 0.001 0.000 0.259 93 N C -1.788 173.630 175.510 -0.154 0.000 0.983 93 N CA 0.121 53.141 53.050 -0.051 0.000 0.937 93 N CB 0.338 38.835 38.487 0.016 0.000 1.122 93 N HN 0.436 nan 8.380 nan 0.000 0.499 94 Y N 1.066 121.458 120.300 0.153 0.000 2.341 94 Y HA 0.468 5.019 4.550 0.001 0.000 0.337 94 Y C 0.222 176.275 175.900 0.255 0.000 1.014 94 Y CA -0.503 57.718 58.100 0.202 0.000 1.111 94 Y CB 1.596 40.172 38.460 0.193 0.000 1.194 94 Y HN 0.360 nan 8.280 nan 0.000 0.462 95 S N 1.923 117.841 115.700 0.364 0.000 2.568 95 S HA 0.650 5.121 4.470 0.001 0.000 0.293 95 S C -0.875 173.663 174.600 -0.103 0.000 1.089 95 S CA -0.917 57.404 58.200 0.202 0.000 0.945 95 S CB 1.024 64.408 63.200 0.306 0.000 1.077 95 S HN 0.783 nan 8.310 nan 0.000 0.485 96 c N 1.137 119.455 118.600 -0.470 0.000 2.397 96 c HA 0.990 5.561 4.570 0.001 0.000 0.343 96 c C 0.316 174.018 174.090 -0.647 0.000 1.188 96 c CA -0.712 55.022 56.329 -0.992 0.000 1.992 96 c CB 0.264 41.919 42.510 -1.424 0.000 2.358 96 c HN 0.932 nan 8.230 nan 0.000 0.518 97 T N -0.576 113.555 114.554 -0.705 0.000 2.896 97 T HA 0.595 4.945 4.350 0.001 0.000 0.297 97 T C -0.936 173.567 174.700 -0.328 0.000 1.108 97 T CA -0.653 61.045 62.100 -0.671 0.000 1.004 97 T CB 1.473 69.553 68.868 -1.314 0.000 1.159 97 T HN 1.044 nan 8.240 nan 0.000 0.499 98 R N 0.234 120.630 120.500 -0.174 0.000 2.312 98 R HA 0.635 4.976 4.340 0.001 0.000 0.311 98 R C -0.190 176.143 176.300 0.055 0.000 1.004 98 R CA -0.500 55.557 56.100 -0.071 0.000 0.902 98 R CB 0.819 30.937 30.300 -0.303 0.000 1.073 98 R HN 0.981 nan 8.270 nan 0.000 0.457 99 G N 2.630 111.546 108.800 0.192 0.000 2.544 99 G HA2 0.346 4.307 3.960 0.001 0.000 0.313 99 G HA3 0.346 4.307 3.960 0.001 0.000 0.313 99 G C -0.868 174.037 174.900 0.008 0.000 1.316 99 G CA -0.514 44.651 45.100 0.108 0.000 0.944 99 G HN 0.472 nan 8.290 nan 0.000 0.489 100 V N 4.095 123.921 119.914 -0.146 0.000 2.529 100 V HA 0.107 4.227 4.120 0.001 0.000 0.292 100 V C -1.659 174.088 176.094 -0.578 0.000 1.028 100 V CA -0.819 61.310 62.300 -0.286 0.000 1.074 100 V CB 1.277 32.911 31.823 -0.316 0.000 0.958 100 V HN 0.569 nan 8.190 nan 0.000 0.481 101 P HA 0.184 nan 4.420 nan 0.000 0.263 101 P C 0.930 177.842 177.300 -0.646 0.000 1.195 101 P CA 1.406 63.822 63.100 -1.139 0.000 0.762 101 P CB 0.469 31.519 31.700 -1.084 0.000 0.799 102 G N 2.787 111.280 108.800 -0.512 0.000 2.241 102 G HA2 -0.214 3.747 3.960 0.001 0.000 0.244 102 G HA3 -0.214 3.747 3.960 0.001 0.000 0.244 102 G C 0.147 174.834 174.900 -0.356 0.000 0.998 102 G CA -0.373 44.547 45.100 -0.298 0.000 0.621 102 G HN 0.554 nan 8.290 nan 0.000 0.519 103 N N 1.691 120.024 118.700 -0.612 0.000 2.706 103 N HA 0.294 5.035 4.740 0.001 0.000 0.240 103 N C -0.560 174.261 175.510 -1.148 0.000 1.039 103 N CA -0.452 51.874 53.050 -1.206 0.000 0.888 103 N CB 0.590 38.133 38.487 -1.573 0.000 1.128 103 N HN 0.276 nan 8.380 nan 0.000 0.512 104 N N 1.993 120.317 118.700 -0.628 0.000 3.254 104 N HA 0.071 4.812 4.740 0.001 0.000 0.308 104 N C -0.657 174.419 175.510 -0.723 0.000 1.281 104 N CA -0.024 52.722 53.050 -0.506 0.000 1.212 104 N CB 0.035 38.415 38.487 -0.179 0.000 1.478 104 N HN 0.556 nan 8.380 nan 0.000 0.548 105 W N -0.427 120.267 121.300 -1.011 0.000 3.031 105 W HA 0.603 5.264 4.660 0.002 0.000 0.337 105 W C -1.419 174.462 176.519 -1.064 0.000 1.187 105 W CA -1.248 55.427 57.345 -1.117 0.000 1.166 105 W CB 0.200 29.367 29.460 -0.489 0.000 1.437 105 W HN -0.145 nan 8.180 nan 0.000 0.551 106 F N 2.356 122.368 119.950 0.104 0.000 2.359 106 F HA 0.335 4.862 4.527 0.001 0.000 0.370 106 F C -1.325 174.542 175.800 0.111 0.000 1.077 106 F CA -2.050 55.917 58.000 -0.055 0.000 1.136 106 F CB 1.269 40.041 39.000 -0.380 0.000 1.387 106 F HN 0.160 nan 8.300 nan 0.000 0.468 107 P HA -0.058 nan 4.420 nan 0.000 0.227 107 P C -0.536 176.600 177.300 -0.273 0.000 1.161 107 P CA 0.955 63.979 63.100 -0.127 0.000 0.788 107 P CB 0.319 31.803 31.700 -0.359 0.000 0.822 108 Y N -1.080 119.307 120.300 0.146 0.000 2.350 108 Y HA 0.424 4.975 4.550 0.002 0.000 0.338 108 Y C -0.371 175.552 175.900 0.038 0.000 0.961 108 Y CA -1.005 57.160 58.100 0.109 0.000 1.100 108 Y CB 1.162 39.579 38.460 -0.071 0.000 1.179 108 Y HN -0.180 nan 8.280 nan 0.000 0.454 109 W N 1.294 122.657 121.300 0.104 0.000 2.736 109 W HA 0.672 5.332 4.660 0.001 0.000 0.335 109 W C 0.367 176.883 176.519 -0.005 0.000 1.059 109 W CA -1.220 56.131 57.345 0.011 0.000 1.226 109 W CB 1.508 30.970 29.460 0.003 0.000 1.416 109 W HN 0.674 nan 8.180 nan 0.000 0.505 110 G N 1.457 110.336 108.800 0.132 0.000 2.683 110 G HA2 0.170 4.131 3.960 0.001 0.000 0.260 110 G HA3 0.170 4.131 3.960 0.001 0.000 0.260 110 G C 0.709 175.695 174.900 0.143 0.000 1.238 110 G CA -0.318 44.827 45.100 0.075 0.000 0.934 110 G HN 0.543 nan 8.290 nan 0.000 0.534 111 Q N -0.220 119.639 119.800 0.097 0.000 2.451 111 Q HA 0.241 4.582 4.340 0.001 0.000 0.206 111 Q C 0.810 176.870 176.000 0.099 0.000 0.947 111 Q CA 0.970 56.827 55.803 0.090 0.000 0.937 111 Q CB -0.269 28.504 28.738 0.058 0.000 1.025 111 Q HN 1.828 nan 8.270 nan 0.000 0.511 112 G N 0.206 109.082 108.800 0.126 0.000 2.712 112 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 112 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 112 G C -0.949 174.040 174.900 0.148 0.000 1.181 112 G CA -0.276 44.915 45.100 0.152 0.000 0.762 112 G HN 0.203 nan 8.290 nan 0.000 0.641 113 T N 1.578 116.253 114.554 0.201 0.000 2.879 113 T HA 0.529 4.879 4.350 0.001 0.000 0.290 113 T C -0.171 174.651 174.700 0.202 0.000 0.993 113 T CA -0.461 61.752 62.100 0.188 0.000 0.975 113 T CB 1.650 70.649 68.868 0.218 0.000 0.981 113 T HN 1.132 nan 8.240 nan 0.000 0.439 114 L N 5.241 126.543 121.223 0.132 0.000 2.281 114 L HA 0.633 4.974 4.340 0.001 0.000 0.285 114 L C -0.874 176.076 176.870 0.134 0.000 1.074 114 L CA -0.098 54.812 54.840 0.117 0.000 0.817 114 L CB 0.580 42.668 42.059 0.049 0.000 1.168 114 L HN 0.432 nan 8.230 nan 0.000 0.434 115 V N 4.645 124.679 119.914 0.199 0.000 2.409 115 V HA 0.490 4.611 4.120 0.001 0.000 0.291 115 V C 0.038 176.224 176.094 0.153 0.000 1.020 115 V CA -0.439 61.974 62.300 0.189 0.000 0.848 115 V CB 1.583 33.584 31.823 0.297 0.000 0.990 115 V HN 0.855 nan 8.190 nan 0.000 0.430 116 T N 4.564 119.179 114.554 0.100 0.000 2.779 116 T HA 0.535 4.885 4.350 0.001 0.000 0.280 116 T C -0.350 174.430 174.700 0.133 0.000 0.987 116 T CA -0.362 61.801 62.100 0.105 0.000 0.966 116 T CB 1.640 70.529 68.868 0.035 0.000 0.933 116 T HN 0.318 nan 8.240 nan 0.000 0.442 117 V N 3.347 123.352 119.914 0.152 0.000 2.347 117 V HA 0.768 4.888 4.120 0.001 0.000 0.280 117 V C 0.076 176.266 176.094 0.160 0.000 1.021 117 V CA -0.335 62.047 62.300 0.136 0.000 0.847 117 V CB 1.152 33.044 31.823 0.115 0.000 0.990 117 V HN 0.935 nan 8.190 nan 0.000 0.444 118 S N 2.902 118.700 115.700 0.164 0.000 2.567 118 S HA 0.376 4.847 4.470 0.001 0.000 0.270 118 S C 0.691 175.348 174.600 0.095 0.000 1.152 118 S CA -0.099 58.192 58.200 0.152 0.000 0.835 118 S CB 2.246 65.625 63.200 0.299 0.000 1.115 118 S HN 0.529 nan 8.310 nan 0.000 0.459 119 S N 1.333 117.049 115.700 0.027 0.000 2.461 119 S HA 0.286 4.757 4.470 0.001 0.000 0.228 119 S C 0.952 175.548 174.600 -0.006 0.000 1.005 119 S CA 0.597 58.801 58.200 0.006 0.000 0.942 119 S CB -0.293 62.895 63.200 -0.020 0.000 0.776 119 S HN 0.974 nan 8.310 nan 0.000 0.514 120 A N 1.627 124.409 122.820 -0.064 0.000 2.407 120 A HA 0.419 4.739 4.320 0.001 0.000 0.248 120 A C 0.267 177.903 177.584 0.086 0.000 1.082 120 A CA -0.229 51.741 52.037 -0.112 0.000 0.785 120 A CB 0.218 18.915 19.000 -0.505 0.000 1.020 120 A HN 0.214 nan 8.150 nan 0.000 0.489 121 E N 0.097 120.349 120.200 0.086 0.000 2.312 121 E HA 0.436 4.787 4.350 0.001 0.000 0.259 121 E C 0.732 177.500 176.600 0.280 0.000 1.122 121 E CA 0.349 56.843 56.400 0.157 0.000 0.922 121 E CB 0.664 30.421 29.700 0.095 0.000 1.109 121 E HN 0.761 nan 8.360 nan 0.000 0.442 122 T N -1.401 113.312 114.554 0.264 0.000 2.918 122 T HA 0.387 4.737 4.350 0.001 0.000 0.302 122 T C -0.124 174.744 174.700 0.279 0.000 1.045 122 T CA -0.603 61.691 62.100 0.323 0.000 1.114 122 T CB 0.645 69.640 68.868 0.212 0.000 0.965 122 T HN 0.228 nan 8.240 nan 0.000 0.540 123 T N 2.084 116.839 114.554 0.336 0.000 2.881 123 T HA 0.652 5.003 4.350 0.001 0.000 0.291 123 T C 0.088 174.915 174.700 0.212 0.000 0.990 123 T CA -0.563 61.673 62.100 0.228 0.000 0.976 123 T CB 1.266 70.249 68.868 0.191 0.000 0.970 123 T HN 1.057 nan 8.240 nan 0.000 0.438 124 A N 5.341 128.251 122.820 0.149 0.000 2.386 124 A HA 0.689 5.010 4.320 0.001 0.000 0.248 124 A C -2.107 175.472 177.584 -0.007 0.000 1.082 124 A CA -1.238 50.849 52.037 0.083 0.000 0.789 124 A CB -0.147 18.906 19.000 0.089 0.000 1.025 124 A HN 0.544 nan 8.150 nan 0.000 0.490 125 P HA 0.264 nan 4.420 nan 0.000 0.276 125 P C -0.597 176.639 177.300 -0.108 0.000 1.244 125 P CA -0.259 62.803 63.100 -0.064 0.000 0.801 125 P CB 1.140 32.735 31.700 -0.175 0.000 1.006 126 S N 0.167 115.771 115.700 -0.159 0.000 2.451 126 S HA 0.405 4.875 4.470 0.001 0.000 0.301 126 S C -0.223 174.036 174.600 -0.569 0.000 1.116 126 S CA -0.606 57.375 58.200 -0.365 0.000 1.093 126 S CB 0.919 63.874 63.200 -0.408 0.000 1.017 126 S HN 0.201 nan 8.310 nan 0.000 0.482 127 V N 4.544 124.127 119.914 -0.551 0.000 2.357 127 V HA 0.435 4.556 4.120 0.001 0.000 0.284 127 V C -1.378 174.488 176.094 -0.380 0.000 1.018 127 V CA -0.635 61.425 62.300 -0.400 0.000 0.841 127 V CB 0.327 32.025 31.823 -0.209 0.000 0.991 127 V HN 0.778 nan 8.190 nan 0.000 0.437 128 Y N 6.039 126.361 120.300 0.037 0.000 2.446 128 Y HA 0.599 5.150 4.550 0.001 0.000 0.338 128 Y C -2.127 173.813 175.900 0.065 0.000 1.055 128 Y CA -3.290 54.839 58.100 0.048 0.000 1.101 128 Y CB 1.585 40.074 38.460 0.048 0.000 1.221 128 Y HN 0.399 nan 8.280 nan 0.000 0.460 129 P HA 0.240 nan 4.420 nan 0.000 0.278 129 P C -1.017 176.385 177.300 0.170 0.000 1.238 129 P CA -0.161 63.055 63.100 0.195 0.000 0.794 129 P CB 1.439 33.248 31.700 0.181 0.000 0.955 130 L N 2.356 123.670 121.223 0.153 0.000 2.324 130 L HA 0.639 4.980 4.340 0.001 0.000 0.274 130 L C 0.262 177.164 176.870 0.054 0.000 1.012 130 L CA -0.522 54.379 54.840 0.101 0.000 0.859 130 L CB 1.242 43.360 42.059 0.099 0.000 1.224 130 L HN 0.421 nan 8.230 nan 0.000 0.429 131 A N 4.984 127.842 122.820 0.062 0.000 2.401 131 A HA 0.929 5.250 4.320 0.001 0.000 0.310 131 A C -2.543 175.077 177.584 0.060 0.000 1.075 131 A CA -1.377 50.692 52.037 0.052 0.000 0.746 131 A CB 1.189 20.306 19.000 0.194 0.000 1.277 131 A HN 0.427 nan 8.150 nan 0.000 0.425 132 P HA 0.170 nan 4.420 nan 0.000 0.268 132 P C 0.514 177.865 177.300 0.085 0.000 1.205 132 P CA 0.307 63.443 63.100 0.060 0.000 0.771 132 P CB 0.810 32.550 31.700 0.065 0.000 0.858 133 G N 0.978 109.812 108.800 0.056 0.000 3.523 133 G HA2 0.273 4.234 3.960 0.001 0.000 0.270 133 G HA3 0.273 4.234 3.960 0.001 0.000 0.270 133 G C -0.063 174.865 174.900 0.046 0.000 1.134 133 G CA -0.007 45.123 45.100 0.052 0.000 0.825 133 G HN 0.537 nan 8.290 nan 0.000 0.534 134 T N -0.389 114.197 114.554 0.054 0.000 2.821 134 T HA 0.575 4.926 4.350 0.001 0.000 0.306 134 T C -0.093 174.642 174.700 0.059 0.000 1.313 134 T CA -0.163 61.964 62.100 0.046 0.000 1.012 134 T CB 1.715 70.603 68.868 0.033 0.000 1.298 134 T HN 0.360 nan 8.240 nan 0.000 0.502 135 A N 1.319 124.168 122.820 0.049 0.000 2.565 135 A HA 0.347 4.667 4.320 0.001 0.000 0.237 135 A C 0.279 177.899 177.584 0.061 0.000 1.053 135 A CA 0.032 52.100 52.037 0.053 0.000 0.755 135 A CB -0.313 18.708 19.000 0.036 0.000 0.980 135 A HN 0.679 nan 8.150 nan 0.000 0.506 136 L N 2.397 123.669 121.223 0.081 0.000 2.598 136 L HA 0.335 4.676 4.340 0.001 0.000 0.241 136 L C 0.741 177.650 176.870 0.065 0.000 1.244 136 L CA 0.695 55.588 54.840 0.089 0.000 1.198 136 L CB -0.571 41.581 42.059 0.154 0.000 1.448 136 L HN 0.789 nan 8.230 nan 0.000 0.406 137 K N -0.819 119.608 120.400 0.045 0.000 2.425 137 K HA 0.184 4.504 4.320 0.001 0.000 0.201 137 K C 1.284 177.900 176.600 0.027 0.000 1.128 137 K CA 0.739 57.046 56.287 0.034 0.000 1.000 137 K CB 0.707 33.224 32.500 0.027 0.000 0.961 137 K HN 0.560 nan 8.250 nan 0.000 0.555 138 S N 0.722 116.437 115.700 0.025 0.000 2.597 138 S HA 0.154 4.624 4.470 0.001 0.000 0.224 138 S C 0.208 174.818 174.600 0.017 0.000 0.955 138 S CA -0.466 57.745 58.200 0.019 0.000 0.933 138 S CB -0.169 63.041 63.200 0.016 0.000 0.788 138 S HN 0.114 nan 8.310 nan 0.000 0.488 139 N N 0.644 119.357 118.700 0.021 0.000 2.504 139 N HA 0.143 4.884 4.740 0.001 0.000 0.268 139 N C 0.211 175.733 175.510 0.020 0.000 1.184 139 N CA 0.221 53.281 53.050 0.017 0.000 0.875 139 N CB 2.166 40.660 38.487 0.012 0.000 1.630 139 N HN 0.134 nan 8.380 nan 0.000 0.486 140 S N 0.845 116.553 115.700 0.014 0.000 2.522 140 S HA 0.155 4.626 4.470 0.001 0.000 0.227 140 S C 0.639 175.246 174.600 0.012 0.000 0.986 140 S CA 0.330 58.539 58.200 0.015 0.000 0.929 140 S CB 0.067 63.273 63.200 0.010 0.000 0.769 140 S HN 0.457 nan 8.310 nan 0.000 0.529 141 M N 1.410 121.012 119.600 0.004 0.000 2.602 141 M HA 0.628 5.109 4.480 0.001 0.000 0.312 141 M C -0.923 175.366 176.300 -0.020 0.000 1.181 141 M CA -1.056 54.237 55.300 -0.012 0.000 0.910 141 M CB 1.751 34.337 32.600 -0.024 0.000 1.723 141 M HN 0.020 nan 8.290 nan 0.000 0.459 142 V N 1.202 121.084 119.914 -0.052 0.000 2.709 142 V HA 0.697 4.818 4.120 0.001 0.000 0.308 142 V C -0.954 175.035 176.094 -0.176 0.000 1.062 142 V CA -0.137 62.107 62.300 -0.092 0.000 0.901 142 V CB 2.406 34.182 31.823 -0.079 0.000 1.003 142 V HN 0.938 nan 8.190 nan 0.000 0.425 143 T N 7.954 122.405 114.554 -0.173 0.000 2.794 143 T HA 0.689 5.040 4.350 0.001 0.000 0.280 143 T C -0.449 174.092 174.700 -0.265 0.000 0.987 143 T CA -0.154 61.829 62.100 -0.196 0.000 0.993 143 T CB 0.911 69.724 68.868 -0.093 0.000 0.939 143 T HN 0.562 nan 8.240 nan 0.000 0.449 144 L N 1.662 122.674 121.223 -0.352 0.000 2.283 144 L HA 0.981 5.321 4.340 0.001 0.000 0.259 144 L C 0.566 177.316 176.870 -0.201 0.000 1.027 144 L CA -0.972 53.660 54.840 -0.347 0.000 0.828 144 L CB 2.293 44.020 42.059 -0.553 0.000 1.380 144 L HN 0.825 nan 8.230 nan 0.000 0.425 145 G N -0.871 107.948 108.800 0.031 0.000 2.548 145 G HA2 0.529 4.490 3.960 0.001 0.000 0.301 145 G HA3 0.529 4.490 3.960 0.001 0.000 0.301 145 G C -2.287 172.865 174.900 0.419 0.000 1.349 145 G CA -0.357 44.925 45.100 0.303 0.000 0.792 145 G HN 0.583 nan 8.290 nan 0.000 0.481 146 c N -0.412 118.430 118.600 0.403 0.000 2.547 146 c HA 0.698 5.269 4.570 0.001 0.000 0.313 146 c C -0.540 173.661 174.090 0.186 0.000 1.191 146 c CA -0.579 55.882 56.329 0.220 0.000 1.474 146 c CB 0.787 43.324 42.510 0.045 0.000 2.081 146 c HN 0.799 nan 8.230 nan 0.000 0.476 147 L N 4.525 125.852 121.223 0.174 0.000 2.265 147 L HA 0.697 5.037 4.340 0.001 0.000 0.289 147 L C -0.620 176.324 176.870 0.123 0.000 1.033 147 L CA 0.193 55.144 54.840 0.184 0.000 0.814 147 L CB 1.111 43.318 42.059 0.247 0.000 1.203 147 L HN 0.510 nan 8.230 nan 0.000 0.423 148 V N 5.987 125.969 119.914 0.113 0.000 2.277 148 V HA 0.418 4.539 4.120 0.001 0.000 0.269 148 V C 0.091 176.296 176.094 0.186 0.000 1.036 148 V CA -0.608 61.729 62.300 0.061 0.000 0.821 148 V CB 0.643 32.482 31.823 0.027 0.000 1.052 148 V HN 0.766 nan 8.190 nan 0.000 0.462 149 K N 3.028 123.501 120.400 0.121 0.000 2.203 149 K HA 0.647 4.968 4.320 0.001 0.000 0.251 149 K C 0.790 177.479 176.600 0.148 0.000 0.944 149 K CA 0.120 56.509 56.287 0.170 0.000 0.829 149 K CB 1.665 34.301 32.500 0.227 0.000 1.125 149 K HN 0.837 nan 8.250 nan 0.000 0.430 150 G N 3.044 111.907 108.800 0.104 0.000 2.314 150 G HA2 -0.274 3.687 3.960 0.001 0.000 0.292 150 G HA3 -0.274 3.687 3.960 0.001 0.000 0.292 150 G C -0.717 174.241 174.900 0.096 0.000 1.059 150 G CA 1.016 46.151 45.100 0.059 0.000 0.982 150 G HN 0.640 nan 8.290 nan 0.000 0.505 151 Y N -2.142 118.181 120.300 0.037 0.000 2.567 151 Y HA 0.891 5.441 4.550 0.001 0.000 0.333 151 Y C -0.410 175.634 175.900 0.240 0.000 1.106 151 Y CA -3.066 55.020 58.100 -0.023 0.000 1.157 151 Y CB 1.534 39.775 38.460 -0.365 0.000 1.277 151 Y HN 0.575 nan 8.280 nan 0.000 0.490 152 F N 2.909 123.021 119.950 0.271 0.000 2.652 152 F HA 0.562 5.090 4.527 0.002 0.000 0.320 152 F C -3.163 172.896 175.800 0.431 0.000 1.115 152 F CA -1.839 56.362 58.000 0.336 0.000 1.053 152 F CB 2.033 41.118 39.000 0.143 0.000 1.297 152 F HN 0.476 nan 8.300 nan 0.000 0.471 153 P HA 0.273 nan 4.420 nan 0.000 0.310 153 P C -0.954 176.357 177.300 0.019 0.000 1.309 153 P CA -0.233 62.420 63.100 -0.744 0.000 0.769 153 P CB 1.274 32.416 31.700 -0.931 0.000 1.327 154 E N 0.142 120.237 120.200 -0.176 0.000 2.392 154 E HA 0.252 4.603 4.350 0.001 0.000 0.256 154 E C -1.752 174.815 176.600 -0.056 0.000 1.145 154 E CA -0.947 55.387 56.400 -0.109 0.000 0.929 154 E CB -0.055 29.425 29.700 -0.367 0.000 0.998 154 E HN 0.449 nan 8.360 nan 0.000 0.442 155 P HA 0.367 nan 4.420 nan 0.000 0.310 155 P C -0.979 176.318 177.300 -0.006 0.000 1.292 155 P CA -0.565 62.530 63.100 -0.007 0.000 0.861 155 P CB 1.485 33.161 31.700 -0.040 0.000 1.337 156 V N -3.796 116.053 119.914 -0.109 0.000 3.001 156 V HA 0.875 4.996 4.120 0.001 0.000 0.314 156 V C -0.451 175.569 176.094 -0.124 0.000 1.099 156 V CA -0.777 61.408 62.300 -0.192 0.000 0.989 156 V CB 1.230 32.758 31.823 -0.492 0.000 1.040 156 V HN 0.786 nan 8.190 nan 0.000 0.434 157 T N -0.235 114.249 114.554 -0.117 0.000 2.824 157 T HA 0.814 5.165 4.350 0.001 0.000 0.282 157 T C -0.764 173.864 174.700 -0.120 0.000 0.993 157 T CA -0.674 61.371 62.100 -0.092 0.000 0.967 157 T CB 1.420 70.243 68.868 -0.074 0.000 0.960 157 T HN 0.941 nan 8.240 nan 0.000 0.441 158 V N 3.601 123.449 119.914 -0.111 0.000 2.487 158 V HA 0.775 4.896 4.120 0.001 0.000 0.298 158 V C 0.413 176.402 176.094 -0.174 0.000 1.028 158 V CA -0.636 61.557 62.300 -0.177 0.000 0.860 158 V CB 1.742 33.471 31.823 -0.156 0.000 0.991 158 V HN 1.296 nan 8.190 nan 0.000 0.427 159 T N 0.131 114.527 114.554 -0.263 0.000 2.907 159 T HA 0.743 5.094 4.350 0.001 0.000 0.290 159 T C -1.390 173.094 174.700 -0.361 0.000 1.066 159 T CA -0.768 61.229 62.100 -0.171 0.000 1.012 159 T CB 1.936 70.759 68.868 -0.076 0.000 1.184 159 T HN 0.441 nan 8.240 nan 0.000 0.522 160 W N 0.662 121.950 121.300 -0.020 0.000 2.656 160 W HA 0.550 5.210 4.660 0.001 0.000 0.327 160 W C -0.112 176.402 176.519 -0.009 0.000 1.041 160 W CA -0.375 56.961 57.345 -0.015 0.000 1.229 160 W CB 1.038 30.483 29.460 -0.024 0.000 1.397 160 W HN 0.811 nan 8.180 nan 0.000 0.479 161 N N 1.891 120.722 118.700 0.218 0.000 2.725 161 N HA -0.240 4.501 4.740 0.001 0.000 0.251 161 N C 0.136 175.691 175.510 0.075 0.000 1.031 161 N CA 1.657 54.789 53.050 0.138 0.000 0.720 161 N CB -1.653 36.925 38.487 0.153 0.000 0.930 161 N HN 0.522 nan 8.380 nan 0.000 0.543 162 S N -2.998 112.722 115.700 0.033 0.000 3.635 162 S HA -0.141 4.330 4.470 0.001 0.000 0.328 162 S C 1.395 176.005 174.600 0.017 0.000 1.135 162 S CA 1.696 59.900 58.200 0.008 0.000 0.942 162 S CB -1.572 61.634 63.200 0.010 0.000 0.930 162 S HN 1.679 nan 8.310 nan 0.000 0.512 163 G N -0.318 108.504 108.800 0.036 0.000 2.217 163 G HA2 -0.155 3.806 3.960 0.001 0.000 0.246 163 G HA3 -0.155 3.806 3.960 0.001 0.000 0.246 163 G C 0.865 175.793 174.900 0.046 0.000 0.990 163 G CA 0.889 46.011 45.100 0.038 0.000 0.627 163 G HN 1.738 nan 8.290 nan 0.000 0.522 164 A N -0.904 121.948 122.820 0.053 0.000 2.066 164 A HA 0.567 4.888 4.320 0.001 0.000 0.218 164 A C 1.152 178.766 177.584 0.051 0.000 1.157 164 A CA 1.656 53.720 52.037 0.045 0.000 0.670 164 A CB 0.070 19.096 19.000 0.044 0.000 0.804 164 A HN 1.254 nan 8.150 nan 0.000 0.453 165 L N 0.702 121.974 121.223 0.082 0.000 2.301 165 L HA 0.442 4.783 4.340 0.001 0.000 0.278 165 L C 0.875 177.789 176.870 0.072 0.000 1.022 165 L CA 0.577 55.458 54.840 0.068 0.000 0.854 165 L CB 1.323 43.435 42.059 0.090 0.000 1.226 165 L HN 0.174 nan 8.230 nan 0.000 0.429 166 S N 0.690 116.403 115.700 0.022 0.000 2.554 166 S HA 0.177 4.647 4.470 0.001 0.000 0.227 166 S C 0.764 175.335 174.600 -0.048 0.000 1.050 166 S CA 0.302 58.508 58.200 0.010 0.000 0.927 166 S CB 0.004 63.210 63.200 0.009 0.000 0.859 166 S HN 0.596 nan 8.310 nan 0.000 0.494 167 S N 0.824 116.484 115.700 -0.065 0.000 2.584 167 S HA 0.521 4.992 4.470 0.001 0.000 0.273 167 S C 1.218 175.725 174.600 -0.155 0.000 1.311 167 S CA 0.522 58.663 58.200 -0.098 0.000 1.034 167 S CB 0.323 63.481 63.200 -0.070 0.000 0.939 167 S HN 1.674 nan 8.310 nan 0.000 0.513 168 G N 1.696 110.376 108.800 -0.200 0.000 2.143 168 G HA2 -0.192 3.769 3.960 0.001 0.000 0.248 168 G HA3 -0.192 3.769 3.960 0.001 0.000 0.248 168 G C -0.057 174.614 174.900 -0.382 0.000 0.991 168 G CA 0.188 45.133 45.100 -0.259 0.000 0.689 168 G HN 1.103 nan 8.290 nan 0.000 0.522 169 V N 1.625 121.299 119.914 -0.399 0.000 2.532 169 V HA 0.667 4.788 4.120 0.001 0.000 0.295 169 V C -0.055 175.726 176.094 -0.522 0.000 1.041 169 V CA -0.869 61.213 62.300 -0.364 0.000 0.926 169 V CB 1.732 33.478 31.823 -0.128 0.000 0.992 169 V HN 0.353 nan 8.190 nan 0.000 0.457 170 H N 1.838 120.834 119.070 -0.122 0.000 2.823 170 H HA 0.429 4.986 4.556 0.001 0.000 0.332 170 H C -0.687 174.462 175.328 -0.299 0.000 0.980 170 H CA -0.405 55.463 56.048 -0.300 0.000 1.286 170 H CB 2.081 31.567 29.762 -0.460 0.000 1.541 170 H HN 0.547 nan 8.280 nan 0.000 0.521 171 T N 5.076 119.535 114.554 -0.158 0.000 2.791 171 T HA 0.326 4.677 4.350 0.001 0.000 0.288 171 T C 0.127 174.750 174.700 -0.128 0.000 0.999 171 T CA -0.534 61.551 62.100 -0.025 0.000 0.952 171 T CB 0.067 68.971 68.868 0.060 0.000 0.938 171 T HN 0.160 nan 8.240 nan 0.000 0.444 172 F N 3.495 123.519 119.950 0.124 0.000 2.389 172 F HA 0.404 4.932 4.527 0.002 0.000 0.337 172 F C -1.689 174.170 175.800 0.097 0.000 1.112 172 F CA -2.495 55.563 58.000 0.097 0.000 1.192 172 F CB -0.167 38.884 39.000 0.085 0.000 1.185 172 F HN 0.316 nan 8.300 nan 0.000 0.552 173 P HA 0.119 nan 4.420 nan 0.000 0.266 173 P C -0.802 176.629 177.300 0.219 0.000 1.195 173 P CA -0.126 63.091 63.100 0.196 0.000 0.768 173 P CB 0.464 32.265 31.700 0.168 0.000 0.838 174 A N 2.830 125.770 122.820 0.200 0.000 2.425 174 A HA 0.436 4.756 4.320 0.001 0.000 0.242 174 A C 0.118 177.851 177.584 0.250 0.000 1.077 174 A CA -0.198 51.977 52.037 0.229 0.000 0.781 174 A CB -0.078 19.045 19.000 0.204 0.000 1.020 174 A HN 0.459 nan 8.150 nan 0.000 0.494 175 V N 0.551 120.599 119.914 0.223 0.000 2.628 175 V HA 0.729 4.850 4.120 0.001 0.000 0.306 175 V C -0.440 175.719 176.094 0.108 0.000 1.045 175 V CA -0.988 61.413 62.300 0.167 0.000 0.905 175 V CB 1.224 33.102 31.823 0.092 0.000 0.997 175 V HN 0.887 nan 8.190 nan 0.000 0.436 176 L N 3.758 124.988 121.223 0.012 0.000 2.275 176 L HA 0.713 5.054 4.340 0.001 0.000 0.288 176 L C -0.284 176.481 176.870 -0.174 0.000 1.046 176 L CA 0.311 54.987 54.840 -0.273 0.000 0.805 176 L CB 1.226 43.064 42.059 -0.369 0.000 1.193 176 L HN 1.059 nan 8.230 nan 0.000 0.426 177 Q N 3.371 123.050 119.800 -0.202 0.000 2.280 177 Q HA 0.368 4.709 4.340 0.001 0.000 0.259 177 Q C -0.462 175.453 176.000 -0.140 0.000 0.964 177 Q CA -0.232 55.494 55.803 -0.129 0.000 0.844 177 Q CB 1.559 30.251 28.738 -0.076 0.000 1.334 177 Q HN 0.755 nan 8.270 nan 0.000 0.423 178 S N 2.727 118.352 115.700 -0.124 0.000 3.635 178 S HA -0.218 4.253 4.470 0.001 0.000 0.328 178 S C 0.807 175.304 174.600 -0.171 0.000 1.135 178 S CA 1.401 59.528 58.200 -0.121 0.000 0.942 178 S CB -1.684 61.463 63.200 -0.089 0.000 0.930 178 S HN 1.615 nan 8.310 nan 0.000 0.512 179 G N -0.916 107.747 108.800 -0.229 0.000 2.159 179 G HA2 -0.285 3.676 3.960 0.001 0.000 0.256 179 G HA3 -0.285 3.676 3.960 0.001 0.000 0.256 179 G C -0.127 174.562 174.900 -0.352 0.000 0.977 179 G CA 0.466 45.369 45.100 -0.329 0.000 0.652 179 G HN 0.742 nan 8.290 nan 0.000 0.531 180 L N -0.791 120.254 121.223 -0.296 0.000 2.370 180 L HA 0.676 5.017 4.340 0.001 0.000 0.266 180 L C -0.239 176.399 176.870 -0.387 0.000 1.002 180 L CA -1.493 53.202 54.840 -0.243 0.000 0.818 180 L CB 1.610 43.597 42.059 -0.120 0.000 1.325 180 L HN 0.035 nan 8.230 nan 0.000 0.418 181 Y N 0.197 120.285 120.300 -0.354 0.000 2.352 181 Y HA 0.548 5.099 4.550 0.002 0.000 0.326 181 Y C 0.305 175.886 175.900 -0.531 0.000 1.166 181 Y CA -0.342 57.432 58.100 -0.544 0.000 1.182 181 Y CB 2.091 39.960 38.460 -0.984 0.000 1.216 181 Y HN 0.381 nan 8.280 nan 0.000 0.474 182 T N 4.570 119.114 114.554 -0.018 0.000 2.952 182 T HA 0.653 5.004 4.350 0.001 0.000 0.305 182 T C -1.499 173.328 174.700 0.213 0.000 1.064 182 T CA -0.699 61.476 62.100 0.124 0.000 1.008 182 T CB 1.159 70.081 68.868 0.091 0.000 1.078 182 T HN 0.471 nan 8.240 nan 0.000 0.459 183 L N -0.066 121.326 121.223 0.282 0.000 2.409 183 L HA 1.001 5.341 4.340 0.001 0.000 0.255 183 L C -0.655 176.350 176.870 0.225 0.000 1.027 183 L CA -0.585 54.408 54.840 0.256 0.000 0.834 183 L CB 1.524 43.757 42.059 0.291 0.000 1.426 183 L HN 0.489 nan 8.230 nan 0.000 0.411 184 T N 0.583 115.291 114.554 0.257 0.000 2.908 184 T HA 0.762 5.113 4.350 0.001 0.000 0.290 184 T C -0.969 174.006 174.700 0.459 0.000 1.034 184 T CA -0.504 61.762 62.100 0.277 0.000 1.010 184 T CB 1.577 70.529 68.868 0.139 0.000 1.068 184 T HN 0.844 nan 8.240 nan 0.000 0.481 185 S N 1.384 117.336 115.700 0.419 0.000 2.547 185 S HA 0.761 5.231 4.470 0.001 0.000 0.281 185 S C -0.861 174.066 174.600 0.545 0.000 1.118 185 S CA -0.632 57.854 58.200 0.477 0.000 0.947 185 S CB 0.957 64.395 63.200 0.395 0.000 1.053 185 S HN 0.879 nan 8.310 nan 0.000 0.482 186 S N 2.497 118.442 115.700 0.410 0.000 2.599 186 S HA 0.886 5.357 4.470 0.001 0.000 0.287 186 S C -1.044 173.401 174.600 -0.258 0.000 1.105 186 S CA -0.745 57.535 58.200 0.133 0.000 0.899 186 S CB 1.535 64.851 63.200 0.194 0.000 1.100 186 S HN 1.161 nan 8.310 nan 0.000 0.482 187 V N 0.872 120.415 119.914 -0.618 0.000 2.971 187 V HA 0.778 4.899 4.120 0.001 0.000 0.309 187 V C -1.274 174.532 176.094 -0.480 0.000 1.130 187 V CA -0.163 61.693 62.300 -0.741 0.000 0.964 187 V CB 2.336 33.341 31.823 -1.363 0.000 1.029 187 V HN 1.156 nan 8.190 nan 0.000 0.427 188 T N 5.465 119.816 114.554 -0.338 0.000 2.812 188 T HA 0.720 5.071 4.350 0.001 0.000 0.282 188 T C -0.564 174.017 174.700 -0.198 0.000 0.990 188 T CA -0.255 61.707 62.100 -0.230 0.000 0.960 188 T CB 1.321 70.107 68.868 -0.137 0.000 0.948 188 T HN 1.182 nan 8.240 nan 0.000 0.438 189 V N 1.185 120.996 119.914 -0.171 0.000 3.141 189 V HA 0.824 4.945 4.120 0.001 0.000 0.312 189 V C -3.168 172.894 176.094 -0.053 0.000 1.157 189 V CA -3.447 58.789 62.300 -0.107 0.000 1.041 189 V CB 1.737 33.502 31.823 -0.098 0.000 1.071 189 V HN 0.466 nan 8.190 nan 0.000 0.441 190 P HA 0.278 nan 4.420 nan 0.000 0.267 190 P C 0.748 178.075 177.300 0.045 0.000 1.205 190 P CA 0.329 63.435 63.100 0.010 0.000 0.765 190 P CB 1.020 32.729 31.700 0.015 0.000 0.828 191 S N 1.844 117.575 115.700 0.051 0.000 2.402 191 S HA -0.167 4.304 4.470 0.001 0.000 0.233 191 S C 1.774 176.445 174.600 0.117 0.000 1.030 191 S CA 1.952 60.211 58.200 0.098 0.000 1.003 191 S CB -0.747 62.499 63.200 0.076 0.000 0.813 191 S HN 0.674 nan 8.310 nan 0.000 0.477 192 S N 1.072 116.817 115.700 0.076 0.000 2.555 192 S HA -0.058 4.413 4.470 0.001 0.000 0.230 192 S C 1.607 176.250 174.600 0.070 0.000 0.978 192 S CA 1.133 59.370 58.200 0.061 0.000 0.934 192 S CB -0.640 62.584 63.200 0.038 0.000 0.766 192 S HN 0.677 nan 8.310 nan 0.000 0.533 193 T N -3.904 110.711 114.554 0.101 0.000 3.069 193 T HA 0.247 4.598 4.350 0.001 0.000 0.252 193 T C -0.289 174.523 174.700 0.187 0.000 1.053 193 T CA -0.658 61.508 62.100 0.109 0.000 0.964 193 T CB -0.351 68.572 68.868 0.090 0.000 1.005 193 T HN 0.570 nan 8.240 nan 0.000 0.532 194 W N 2.685 123.985 121.300 -0.001 0.000 2.785 194 W HA 0.572 5.233 4.660 0.001 0.000 0.333 194 W C -2.324 174.199 176.519 0.007 0.000 1.062 194 W CA -2.350 54.998 57.345 0.004 0.000 1.233 194 W CB 2.121 31.581 29.460 -0.001 0.000 1.413 194 W HN -0.222 nan 8.180 nan 0.000 0.489 195 P HA -0.059 nan 4.420 nan 0.000 0.249 195 P C 1.227 178.354 177.300 -0.288 0.000 1.229 195 P CA 1.141 63.696 63.100 -0.909 0.000 0.788 195 P CB 0.207 31.265 31.700 -1.071 0.000 1.072 196 S N 0.002 115.616 115.700 -0.142 0.000 2.374 196 S HA -0.191 4.280 4.470 0.001 0.000 0.227 196 S C 1.095 175.694 174.600 -0.002 0.000 1.037 196 S CA 0.853 59.018 58.200 -0.058 0.000 1.024 196 S CB -1.032 62.152 63.200 -0.027 0.000 0.861 196 S HN 0.325 nan 8.310 nan 0.000 0.456 197 Q N 2.292 122.124 119.800 0.054 0.000 2.290 197 Q HA 0.412 4.752 4.340 0.001 0.000 0.259 197 Q C -0.200 175.899 176.000 0.165 0.000 0.941 197 Q CA -0.410 55.448 55.803 0.092 0.000 0.912 197 Q CB 1.632 30.427 28.738 0.094 0.000 1.244 197 Q HN 0.563 nan 8.270 nan 0.000 0.441 198 T N -1.319 113.321 114.554 0.143 0.000 2.900 198 T HA 0.350 4.701 4.350 0.001 0.000 0.307 198 T C 0.051 174.895 174.700 0.240 0.000 1.065 198 T CA -0.563 61.656 62.100 0.199 0.000 1.105 198 T CB 0.616 69.567 68.868 0.138 0.000 0.979 198 T HN 0.281 nan 8.240 nan 0.000 0.544 199 V N 2.702 122.797 119.914 0.303 0.000 2.567 199 V HA 0.543 4.664 4.120 0.001 0.000 0.298 199 V C -0.288 176.022 176.094 0.360 0.000 1.047 199 V CA -0.742 61.734 62.300 0.293 0.000 0.880 199 V CB 2.032 33.951 31.823 0.160 0.000 1.009 199 V HN 1.219 nan 8.190 nan 0.000 0.429 200 T N 3.350 118.127 114.554 0.372 0.000 2.921 200 T HA 0.405 4.756 4.350 0.001 0.000 0.297 200 T C -0.251 174.447 174.700 -0.004 0.000 1.013 200 T CA -0.507 61.718 62.100 0.208 0.000 0.990 200 T CB 1.407 70.336 68.868 0.102 0.000 1.023 200 T HN 0.943 nan 8.240 nan 0.000 0.447 201 c N 2.685 121.031 118.600 -0.423 0.000 2.405 201 c HA 0.775 5.346 4.570 0.001 0.000 0.365 201 c C -0.060 173.737 174.090 -0.489 0.000 1.233 201 c CA -1.062 54.651 56.329 -1.026 0.000 2.230 201 c CB -0.807 40.871 42.510 -1.387 0.000 2.443 201 c HN 0.908 nan 8.230 nan 0.000 0.556 202 N N 1.251 119.682 118.700 -0.447 0.000 2.443 202 N HA 0.587 5.328 4.740 0.001 0.000 0.269 202 N C -1.265 174.093 175.510 -0.254 0.000 0.985 202 N CA -0.499 52.399 53.050 -0.254 0.000 0.921 202 N CB 1.874 40.258 38.487 -0.172 0.000 1.195 202 N HN 0.630 nan 8.380 nan 0.000 0.492 203 V N 1.226 121.016 119.914 -0.206 0.000 2.384 203 V HA 0.797 4.917 4.120 0.001 0.000 0.287 203 V C -0.254 175.757 176.094 -0.138 0.000 1.020 203 V CA -0.770 61.416 62.300 -0.189 0.000 0.850 203 V CB 1.181 32.883 31.823 -0.200 0.000 0.987 203 V HN 0.793 nan 8.190 nan 0.000 0.436 204 A N 3.378 126.124 122.820 -0.123 0.000 2.331 204 A HA 0.693 5.014 4.320 0.001 0.000 0.320 204 A C -0.582 176.970 177.584 -0.054 0.000 1.138 204 A CA -0.488 51.501 52.037 -0.081 0.000 0.790 204 A CB 0.751 19.706 19.000 -0.075 0.000 1.206 204 A HN 0.980 nan 8.150 nan 0.000 0.470 205 H N 4.438 123.417 119.070 -0.152 0.000 2.675 205 H HA 0.272 4.829 4.556 0.001 0.000 0.258 205 H C -2.305 172.967 175.328 -0.094 0.000 1.271 205 H CA -1.847 54.104 56.048 -0.162 0.000 1.462 205 H CB 1.526 31.182 29.762 -0.176 0.000 1.467 205 H HN 0.380 nan 8.280 nan 0.000 0.501 206 P HA -0.214 nan 4.420 nan 0.000 0.216 206 P C 1.443 178.574 177.300 -0.282 0.000 1.157 206 P CA 2.246 65.221 63.100 -0.208 0.000 0.880 206 P CB 0.198 31.801 31.700 -0.162 0.000 0.791 207 A N -0.315 122.204 122.820 -0.502 0.000 1.978 207 A HA -0.184 4.137 4.320 0.001 0.000 0.220 207 A C 2.084 179.525 177.584 -0.237 0.000 1.170 207 A CA 2.326 54.130 52.037 -0.388 0.000 0.636 207 A CB -1.388 17.350 19.000 -0.438 0.000 0.810 207 A HN 0.374 nan 8.150 nan 0.000 0.448 208 S N -2.095 113.465 115.700 -0.234 0.000 2.568 208 S HA 0.321 4.792 4.470 0.001 0.000 0.232 208 S C 0.456 175.069 174.600 0.022 0.000 0.975 208 S CA 0.640 58.866 58.200 0.043 0.000 0.949 208 S CB -0.349 63.025 63.200 0.289 0.000 0.829 208 S HN 0.695 nan 8.310 nan 0.000 0.479 209 S N 1.051 116.726 115.700 -0.042 0.000 3.631 209 S HA -0.129 4.342 4.470 0.001 0.000 0.366 209 S C 0.013 174.612 174.600 -0.002 0.000 0.993 209 S CA 0.969 59.153 58.200 -0.026 0.000 1.167 209 S CB -2.105 61.086 63.200 -0.015 0.000 0.909 209 S HN 0.780 nan 8.310 nan 0.000 0.478 210 T N 2.235 116.798 114.554 0.015 0.000 2.797 210 T HA 0.523 4.874 4.350 0.001 0.000 0.279 210 T C -0.085 174.608 174.700 -0.012 0.000 0.991 210 T CA -0.573 61.538 62.100 0.018 0.000 0.979 210 T CB 1.375 70.276 68.868 0.055 0.000 0.943 210 T HN 0.198 nan 8.240 nan 0.000 0.444 211 K N 2.659 123.042 120.400 -0.028 0.000 2.668 211 K HA 0.599 4.920 4.320 0.001 0.000 0.246 211 K C -1.435 175.134 176.600 -0.051 0.000 0.976 211 K CA -0.591 55.668 56.287 -0.046 0.000 0.902 211 K CB 2.038 34.514 32.500 -0.040 0.000 1.172 211 K HN 0.294 nan 8.250 nan 0.000 0.452 212 V N 1.846 121.717 119.914 -0.072 0.000 2.823 212 V HA 0.378 4.499 4.120 0.001 0.000 0.312 212 V C -0.801 175.238 176.094 -0.092 0.000 1.072 212 V CA -0.891 61.364 62.300 -0.074 0.000 0.937 212 V CB 2.277 34.049 31.823 -0.085 0.000 1.013 212 V HN 0.625 nan 8.190 nan 0.000 0.430 213 D N 2.547 122.904 120.400 -0.071 0.000 2.256 213 D HA 0.608 5.249 4.640 0.001 0.000 0.246 213 D C -0.621 175.646 176.300 -0.055 0.000 1.042 213 D CA -0.525 53.431 54.000 -0.074 0.000 0.841 213 D CB 2.116 42.891 40.800 -0.042 0.000 1.223 213 D HN 0.414 nan 8.370 nan 0.000 0.470 214 K N 1.667 122.027 120.400 -0.066 0.000 2.579 214 K HA 0.230 4.550 4.320 0.001 0.000 0.250 214 K C -0.907 175.719 176.600 0.043 0.000 0.952 214 K CA -0.703 55.577 56.287 -0.011 0.000 0.857 214 K CB 0.950 33.438 32.500 -0.022 0.000 1.123 214 K HN 0.174 nan 8.250 nan 0.000 0.433 215 K N 5.600 126.050 120.400 0.083 0.000 2.322 215 K HA 0.235 4.556 4.320 0.001 0.000 0.283 215 K C -0.356 176.362 176.600 0.196 0.000 1.042 215 K CA -0.540 55.833 56.287 0.143 0.000 0.958 215 K CB 0.510 33.082 32.500 0.120 0.000 0.984 215 K HN 0.546 nan 8.250 nan 0.000 0.473 216 I N 6.462 127.202 120.570 0.283 0.000 2.312 216 I HA 0.110 4.281 4.170 0.001 0.000 0.291 216 I C 0.265 176.679 176.117 0.495 0.000 1.031 216 I CA -0.512 60.990 61.300 0.337 0.000 1.293 216 I CB 0.446 38.618 38.000 0.286 0.000 1.403 216 I HN 0.398 nan 8.210 nan 0.000 0.484 217 V N 5.478 125.626 119.914 0.391 0.000 2.960 217 V HA 0.728 4.849 4.120 0.001 0.000 0.315 217 V C -2.633 173.660 176.094 0.330 0.000 1.087 217 V CA -2.391 60.089 62.300 0.300 0.000 0.982 217 V CB 1.529 33.424 31.823 0.121 0.000 1.039 217 V HN 0.472 nan 8.190 nan 0.000 0.437 218 P HA 0.319 nan 4.420 nan 0.000 0.269 218 P C -0.257 177.109 177.300 0.110 0.000 1.209 218 P CA -0.049 63.107 63.100 0.092 0.000 0.776 218 P CB 0.390 31.961 31.700 -0.215 0.000 0.876 219 R N 0.000 120.587 120.500 0.145 0.000 2.786 219 R HA 0.000 4.341 4.340 0.001 0.000 0.208 219 R CA 0.000 56.157 56.100 0.095 0.000 0.921 219 R CB 0.000 30.359 30.300 0.098 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535