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 1cbf_1_A DATA FIRST_RESID 13 DATA SEQUENCE GLVPRGSHMK LYIIGAGPGD PDLITVKGLK LLQQADVVLY ADSLVSQDLI DATA SEQUENCE AKSKPGAEVL KTAGMHLEEM VGTMLDRMRE GKMVVRVHTG DPAMYGAIME DATA SEQUENCE QMVLLKREGV DIEIVPGVTS VFAAAAAAEA ELTIPDLTQT VILTRAEGRT DATA SEQUENCE PVPEFEKLTD LAKHKCTIAL FLSSTLTKKV MKEFINAGWS EDTPVVVVYK DATA SEQUENCE ATWPDEKIVR TTVKDLDDAM RTNGIRKQAM ILAGWALDP 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G C 0.000 174.911 174.900 0.019 0.000 0.946 13 G CA 0.000 45.111 45.100 0.019 0.000 0.502 14 L N 1.019 122.252 121.223 0.016 0.000 2.017 14 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 14 L C 1.343 178.223 176.870 0.018 0.000 1.073 14 L CA 1.466 56.315 54.840 0.015 0.000 0.745 14 L CB -0.347 41.719 42.059 0.012 0.000 0.894 14 L HN 0.388 nan 8.230 nan 0.000 0.432 15 V N -0.610 119.316 119.914 0.020 0.000 2.735 15 V HA 0.387 4.507 4.120 -0.000 0.000 0.310 15 V C -2.105 174.007 176.094 0.030 0.000 1.061 15 V CA -1.564 60.749 62.300 0.022 0.000 0.913 15 V CB 1.756 33.590 31.823 0.017 0.000 1.005 15 V HN 0.122 nan 8.190 nan 0.000 0.428 16 P HA 0.315 nan 4.420 nan 0.000 0.267 16 P C -0.115 177.212 177.300 0.046 0.000 1.209 16 P CA -0.217 62.914 63.100 0.053 0.000 0.763 16 P CB 0.183 31.918 31.700 0.058 0.000 0.816 17 R N 1.997 122.525 120.500 0.046 0.000 2.572 17 R HA 0.356 4.695 4.340 -0.000 0.000 0.370 17 R C 0.856 177.145 176.300 -0.018 0.000 1.005 17 R CA 0.158 56.267 56.100 0.016 0.000 1.146 17 R CB -0.422 29.883 30.300 0.009 0.000 1.390 17 R HN 0.540 nan 8.270 nan 0.000 0.553 18 G N 1.836 110.632 108.800 -0.007 0.000 2.160 18 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.251 18 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.251 18 G C 0.781 175.445 174.900 -0.393 0.000 1.008 18 G CA 0.692 45.671 45.100 -0.203 0.000 0.724 18 G HN 0.550 nan 8.290 nan 0.000 0.514 19 S N 0.205 115.795 115.700 -0.183 0.000 2.507 19 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 19 S C 2.013 176.557 174.600 -0.094 0.000 0.988 19 S CA 1.419 59.559 58.200 -0.100 0.000 0.944 19 S CB -0.605 62.608 63.200 0.023 0.000 0.762 19 S HN 0.964 nan 8.310 nan 0.000 0.526 20 H N 0.064 119.152 119.070 0.030 0.000 2.495 20 H HA 0.204 4.759 4.556 -0.000 0.000 0.287 20 H C 0.568 175.907 175.328 0.018 0.000 1.033 20 H CA 0.343 56.413 56.048 0.037 0.000 1.307 20 H CB -0.527 29.254 29.762 0.031 0.000 1.401 20 H HN 0.384 nan 8.280 nan 0.000 0.555 21 M N 1.964 121.275 119.600 -0.482 0.000 3.690 21 M HA 0.220 4.700 4.480 -0.000 0.000 0.209 21 M C -0.153 176.054 176.300 -0.155 0.000 1.403 21 M CA 0.351 55.519 55.300 -0.221 0.000 1.621 21 M CB -0.659 31.805 32.600 -0.225 0.000 1.056 21 M HN 0.268 nan 8.290 nan 0.000 0.593 22 K N 1.405 121.733 120.400 -0.119 0.000 2.542 22 K HA 0.553 4.873 4.320 -0.000 0.000 0.259 22 K C -2.115 174.391 176.600 -0.156 0.000 0.932 22 K CA -0.764 55.412 56.287 -0.186 0.000 0.820 22 K CB 2.506 34.839 32.500 -0.279 0.000 1.345 22 K HN 0.280 nan 8.250 nan 0.000 0.432 23 L N 4.368 125.476 121.223 -0.192 0.000 2.325 23 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 23 L C -1.768 174.981 176.870 -0.203 0.000 1.004 23 L CA -0.295 54.486 54.840 -0.097 0.000 0.823 23 L CB 0.876 42.927 42.059 -0.013 0.000 1.236 23 L HN 0.547 nan 8.230 nan 0.000 0.415 24 Y N 5.859 126.179 120.300 0.033 0.000 2.350 24 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 24 Y C 0.170 176.103 175.900 0.055 0.000 1.006 24 Y CA -0.209 57.911 58.100 0.033 0.000 1.166 24 Y CB 0.862 39.341 38.460 0.031 0.000 1.168 24 Y HN 0.405 nan 8.280 nan 0.000 0.502 25 I N 6.154 126.827 120.570 0.172 0.000 2.388 25 I HA 0.286 4.456 4.170 -0.000 0.000 0.281 25 I C -0.635 175.557 176.117 0.125 0.000 1.046 25 I CA -0.186 61.195 61.300 0.134 0.000 1.187 25 I CB 0.299 38.302 38.000 0.004 0.000 1.351 25 I HN 0.477 nan 8.210 nan 0.000 0.472 26 I N 4.808 125.485 120.570 0.178 0.000 2.336 26 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 26 I C 0.989 177.185 176.117 0.132 0.000 0.991 26 I CA -0.445 60.933 61.300 0.131 0.000 1.227 26 I CB 1.563 39.625 38.000 0.103 0.000 1.366 26 I HN 0.526 nan 8.210 nan 0.000 0.466 27 G N 4.327 113.182 108.800 0.092 0.000 2.439 27 G HA2 0.347 4.307 3.960 -0.000 0.000 0.298 27 G HA3 0.347 4.307 3.960 -0.000 0.000 0.298 27 G C 0.873 175.820 174.900 0.078 0.000 1.044 27 G CA -0.137 45.019 45.100 0.093 0.000 1.168 27 G HN 0.881 nan 8.290 nan 0.000 0.433 28 A N 2.271 125.144 122.820 0.089 0.000 2.015 28 A HA 0.494 4.814 4.320 -0.000 0.000 0.219 28 A C 1.746 179.346 177.584 0.025 0.000 1.163 28 A CA 1.585 53.650 52.037 0.046 0.000 0.646 28 A CB -0.596 18.435 19.000 0.052 0.000 0.806 28 A HN 2.332 nan 8.150 nan 0.000 0.448 29 G N -1.837 106.994 108.800 0.051 0.000 2.631 29 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.504 29 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.504 29 G C -1.732 173.194 174.900 0.042 0.000 1.306 29 G CA -0.168 44.955 45.100 0.038 0.000 0.897 29 G HN 0.141 nan 8.290 nan 0.000 0.520 30 P HA 0.137 nan 4.420 nan 0.000 0.229 30 P C 1.361 178.667 177.300 0.010 0.000 1.160 30 P CA 2.682 65.817 63.100 0.058 0.000 0.777 30 P CB 0.349 32.076 31.700 0.046 0.000 0.814 31 G N -0.836 107.825 108.800 -0.232 0.000 4.077 31 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.199 31 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.199 31 G C -0.308 174.076 174.900 -0.860 0.000 1.302 31 G CA -0.110 44.516 45.100 -0.791 0.000 0.918 31 G HN 0.352 nan 8.290 nan 0.000 0.369 32 D N 2.690 122.744 120.400 -0.578 0.000 2.533 32 D HA 0.231 4.871 4.640 -0.000 0.000 0.236 32 D C -0.754 175.376 176.300 -0.283 0.000 1.137 32 D CA -0.887 52.885 54.000 -0.380 0.000 0.867 32 D CB 1.612 42.284 40.800 -0.213 0.000 1.170 32 D HN 0.118 nan 8.370 nan 0.000 0.474 33 P HA -0.084 nan 4.420 nan 0.000 0.219 33 P C 0.376 177.605 177.300 -0.118 0.000 1.146 33 P CA 0.811 63.807 63.100 -0.173 0.000 0.808 33 P CB 0.274 31.885 31.700 -0.149 0.000 0.779 34 D N -1.378 118.959 120.400 -0.105 0.000 2.363 34 D HA 0.035 4.674 4.640 -0.000 0.000 0.226 34 D C 1.377 177.641 176.300 -0.061 0.000 1.020 34 D CA 0.507 54.464 54.000 -0.072 0.000 0.892 34 D CB -0.326 40.439 40.800 -0.059 0.000 0.900 34 D HN 0.238 nan 8.370 nan 0.000 0.531 35 L N 0.377 121.557 121.223 -0.072 0.000 2.592 35 L HA 0.244 4.583 4.340 -0.000 0.000 0.227 35 L C 1.048 177.901 176.870 -0.029 0.000 1.127 35 L CA -0.273 54.541 54.840 -0.044 0.000 0.884 35 L CB 0.309 42.342 42.059 -0.043 0.000 1.065 35 L HN 0.005 nan 8.230 nan 0.000 0.457 36 I N 0.626 121.171 120.570 -0.041 0.000 2.836 36 I HA -0.015 4.154 4.170 -0.000 0.000 0.285 36 I C 1.068 177.176 176.117 -0.014 0.000 1.174 36 I CA -0.131 61.154 61.300 -0.024 0.000 1.405 36 I CB 1.073 39.052 38.000 -0.035 0.000 1.385 36 I HN 0.161 nan 8.210 nan 0.000 0.594 37 T N 3.269 117.823 114.554 -0.001 0.000 2.856 37 T HA 0.094 4.444 4.350 -0.000 0.000 0.306 37 T C 1.231 175.923 174.700 -0.013 0.000 1.062 37 T CA -0.704 61.395 62.100 -0.001 0.000 1.083 37 T CB 1.258 70.132 68.868 0.009 0.000 0.984 37 T HN 0.438 nan 8.240 nan 0.000 0.542 38 V N 1.709 121.615 119.914 -0.013 0.000 2.332 38 V HA -0.157 3.962 4.120 -0.000 0.000 0.248 38 V C 2.845 178.924 176.094 -0.024 0.000 1.055 38 V CA 2.315 64.603 62.300 -0.020 0.000 1.038 38 V CB -0.929 30.885 31.823 -0.016 0.000 0.651 38 V HN 1.040 nan 8.190 nan 0.000 0.450 39 K N 0.187 120.576 120.400 -0.017 0.000 2.026 39 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 39 K C 2.185 178.763 176.600 -0.037 0.000 1.048 39 K CA 1.776 58.049 56.287 -0.022 0.000 0.929 39 K CB -0.689 31.808 32.500 -0.004 0.000 0.713 39 K HN 0.466 nan 8.250 nan 0.000 0.439 40 G N 1.650 110.437 108.800 -0.022 0.000 2.440 40 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 40 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 40 G C 1.436 176.305 174.900 -0.051 0.000 1.154 40 G CA 0.943 46.026 45.100 -0.027 0.000 0.767 40 G HN 0.317 nan 8.290 nan 0.000 0.552 41 L N 0.543 121.738 121.223 -0.046 0.000 2.012 41 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 41 L C 2.802 179.633 176.870 -0.064 0.000 1.073 41 L CA 2.122 56.929 54.840 -0.054 0.000 0.748 41 L CB -0.461 41.570 42.059 -0.048 0.000 0.891 41 L HN 0.156 nan 8.230 nan 0.000 0.431 42 K N -0.714 119.648 120.400 -0.064 0.000 2.032 42 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 42 K C 2.002 178.536 176.600 -0.111 0.000 1.048 42 K CA 2.034 58.276 56.287 -0.074 0.000 0.927 42 K CB -0.436 32.024 32.500 -0.066 0.000 0.712 42 K HN 0.309 nan 8.250 nan 0.000 0.441 43 L N 0.493 121.622 121.223 -0.156 0.000 2.046 43 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 43 L C 2.374 179.140 176.870 -0.173 0.000 1.077 43 L CA 0.594 55.283 54.840 -0.252 0.000 0.747 43 L CB -0.547 41.252 42.059 -0.434 0.000 0.896 43 L HN 0.164 nan 8.230 nan 0.000 0.432 44 L N -0.182 120.971 121.223 -0.116 0.000 2.127 44 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 44 L C 2.401 179.226 176.870 -0.075 0.000 1.089 44 L CA 1.771 56.561 54.840 -0.083 0.000 0.757 44 L CB -0.569 41.447 42.059 -0.071 0.000 0.899 44 L HN 0.277 nan 8.230 nan 0.000 0.434 45 Q N -1.145 118.610 119.800 -0.074 0.000 2.435 45 Q HA -0.139 4.201 4.340 -0.000 0.000 0.207 45 Q C 1.771 177.739 176.000 -0.054 0.000 0.956 45 Q CA 1.242 57.010 55.803 -0.059 0.000 0.917 45 Q CB 0.109 28.815 28.738 -0.053 0.000 0.997 45 Q HN 0.784 nan 8.270 nan 0.000 0.497 46 Q N -0.800 118.959 119.800 -0.068 0.000 2.402 46 Q HA 0.318 4.658 4.340 -0.000 0.000 0.231 46 Q C 0.545 176.521 176.000 -0.041 0.000 0.888 46 Q CA 0.143 55.914 55.803 -0.054 0.000 0.938 46 Q CB 0.167 28.866 28.738 -0.065 0.000 1.086 46 Q HN 0.072 nan 8.270 nan 0.000 0.543 47 A N 2.130 124.919 122.820 -0.051 0.000 2.587 47 A HA -0.094 4.226 4.320 -0.000 0.000 0.233 47 A C 0.216 177.802 177.584 0.002 0.000 1.049 47 A CA 0.571 52.597 52.037 -0.018 0.000 0.754 47 A CB 0.150 19.141 19.000 -0.016 0.000 0.977 47 A HN 0.294 nan 8.150 nan 0.000 0.509 48 D N 0.247 120.662 120.400 0.024 0.000 2.277 48 D HA 0.119 4.759 4.640 -0.000 0.000 0.209 48 D C -0.080 176.239 176.300 0.030 0.000 0.970 48 D CA 1.074 55.089 54.000 0.025 0.000 0.874 48 D CB 0.317 41.136 40.800 0.032 0.000 0.982 48 D HN 0.232 nan 8.370 nan 0.000 0.504 49 V N 1.749 121.689 119.914 0.043 0.000 2.483 49 V HA 0.278 4.398 4.120 -0.000 0.000 0.297 49 V C -0.290 175.840 176.094 0.059 0.000 1.027 49 V CA -0.745 61.586 62.300 0.052 0.000 0.855 49 V CB 2.588 34.446 31.823 0.059 0.000 0.995 49 V HN -0.258 nan 8.190 nan 0.000 0.424 50 V N 6.691 126.641 119.914 0.058 0.000 2.350 50 V HA 0.494 4.613 4.120 -0.000 0.000 0.285 50 V C -0.371 175.797 176.094 0.123 0.000 1.014 50 V CA -0.438 61.902 62.300 0.066 0.000 0.831 50 V CB 1.372 33.203 31.823 0.014 0.000 1.000 50 V HN 0.641 nan 8.190 nan 0.000 0.433 51 L N 6.931 128.234 121.223 0.134 0.000 2.309 51 L HA 0.765 5.104 4.340 -0.000 0.000 0.282 51 L C -0.499 176.496 176.870 0.209 0.000 1.036 51 L CA -0.208 54.722 54.840 0.150 0.000 0.806 51 L CB 1.233 43.342 42.059 0.082 0.000 1.220 51 L HN 0.757 nan 8.230 nan 0.000 0.429 52 Y N 1.366 121.638 120.300 -0.047 0.000 2.702 52 Y HA 0.781 5.330 4.550 -0.000 0.000 0.336 52 Y C -1.466 174.398 175.900 -0.060 0.000 1.203 52 Y CA -1.928 56.129 58.100 -0.071 0.000 1.072 52 Y CB 0.986 39.427 38.460 -0.031 0.000 1.327 52 Y HN 0.582 nan 8.280 nan 0.000 0.456 53 A N 2.877 125.562 122.820 -0.226 0.000 2.253 53 A HA 0.388 4.707 4.320 -0.000 0.000 0.316 53 A C -0.302 177.146 177.584 -0.226 0.000 1.327 53 A CA -0.475 51.397 52.037 -0.275 0.000 0.917 53 A CB -0.003 18.930 19.000 -0.111 0.000 1.162 53 A HN 0.750 nan 8.150 nan 0.000 0.535 54 D N 1.748 121.914 120.400 -0.389 0.000 2.370 54 D HA -0.020 4.620 4.640 -0.000 0.000 0.235 54 D C 0.500 176.815 176.300 0.024 0.000 1.228 54 D CA 1.099 55.016 54.000 -0.138 0.000 0.884 54 D CB 0.437 41.152 40.800 -0.141 0.000 1.201 54 D HN 0.617 nan 8.370 nan 0.000 0.456 55 S N 0.384 116.146 115.700 0.104 0.000 3.247 55 S HA -0.193 4.277 4.470 -0.000 0.000 0.341 55 S C 0.688 175.319 174.600 0.052 0.000 0.924 55 S CA 0.753 58.994 58.200 0.069 0.000 1.323 55 S CB -0.864 62.326 63.200 -0.017 0.000 0.918 55 S HN 0.491 nan 8.310 nan 0.000 0.523 56 L N -1.592 119.744 121.223 0.188 0.000 2.325 56 L HA 0.206 4.545 4.340 -0.000 0.000 0.266 56 L C -0.282 176.834 176.870 0.410 0.000 1.134 56 L CA -0.154 54.813 54.840 0.212 0.000 1.406 56 L CB 0.098 42.230 42.059 0.122 0.000 2.633 56 L HN 0.220 nan 8.230 nan 0.000 0.537 57 V N 1.517 121.651 119.914 0.367 0.000 2.370 57 V HA 0.455 4.575 4.120 -0.000 0.000 0.283 57 V C 0.494 176.771 176.094 0.306 0.000 1.023 57 V CA -0.379 62.099 62.300 0.297 0.000 0.857 57 V CB 1.545 33.534 31.823 0.277 0.000 0.985 57 V HN 0.287 nan 8.190 nan 0.000 0.443 58 S N 3.972 119.754 115.700 0.137 0.000 2.560 58 S HA 0.032 4.502 4.470 -0.000 0.000 0.284 58 S C 1.085 175.704 174.600 0.031 0.000 1.327 58 S CA -0.087 58.164 58.200 0.086 0.000 1.055 58 S CB 1.141 64.121 63.200 -0.367 0.000 0.868 58 S HN 0.702 nan 8.310 nan 0.000 0.506 59 Q N 2.148 122.008 119.800 0.099 0.000 2.124 59 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 59 Q C 1.366 177.348 176.000 -0.031 0.000 0.977 59 Q CA 1.920 57.745 55.803 0.038 0.000 0.850 59 Q CB -0.350 28.441 28.738 0.088 0.000 0.901 59 Q HN 0.777 nan 8.270 nan 0.000 0.429 60 D N -0.618 119.762 120.400 -0.034 0.000 2.264 60 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 60 D C 1.672 177.916 176.300 -0.094 0.000 0.966 60 D CA 0.337 54.301 54.000 -0.060 0.000 0.864 60 D CB 0.157 40.920 40.800 -0.061 0.000 0.933 60 D HN 0.240 nan 8.370 nan 0.000 0.499 61 L N 0.504 121.654 121.223 -0.123 0.000 2.084 61 L HA -0.080 4.260 4.340 -0.000 0.000 0.202 61 L C 2.044 178.825 176.870 -0.148 0.000 1.074 61 L CA 0.557 55.318 54.840 -0.132 0.000 0.757 61 L CB -0.033 41.942 42.059 -0.140 0.000 0.918 61 L HN -0.095 nan 8.230 nan 0.000 0.444 62 I N 0.900 121.344 120.570 -0.211 0.000 2.335 62 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 62 I C 2.758 178.771 176.117 -0.175 0.000 1.129 62 I CA 1.435 62.564 61.300 -0.286 0.000 1.402 62 I CB -1.694 35.959 38.000 -0.577 0.000 1.069 62 I HN 0.249 nan 8.210 nan 0.000 0.424 63 A N 0.476 123.226 122.820 -0.118 0.000 2.178 63 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 63 A C 2.103 179.647 177.584 -0.066 0.000 1.157 63 A CA 0.962 52.955 52.037 -0.073 0.000 0.689 63 A CB -0.449 18.523 19.000 -0.047 0.000 0.787 63 A HN 0.321 nan 8.150 nan 0.000 0.465 64 K N 1.209 121.562 120.400 -0.078 0.000 2.504 64 K HA -0.010 4.310 4.320 -0.000 0.000 0.195 64 K C 0.830 177.394 176.600 -0.061 0.000 1.036 64 K CA 0.649 56.897 56.287 -0.065 0.000 0.984 64 K CB -0.235 32.224 32.500 -0.068 0.000 0.788 64 K HN 0.677 nan 8.250 nan 0.000 0.488 65 S N 1.929 117.588 115.700 -0.068 0.000 2.584 65 S HA 0.054 4.523 4.470 -0.000 0.000 0.270 65 S C 0.189 174.765 174.600 -0.039 0.000 1.346 65 S CA -0.759 57.407 58.200 -0.056 0.000 1.018 65 S CB 0.823 63.989 63.200 -0.057 0.000 0.899 65 S HN 0.232 nan 8.310 nan 0.000 0.542 66 K N 0.116 120.498 120.400 -0.031 0.000 2.202 66 K HA 0.339 4.658 4.320 -0.000 0.000 0.264 66 K C -2.891 173.700 176.600 -0.016 0.000 1.010 66 K CA -1.548 54.725 56.287 -0.023 0.000 0.940 66 K CB -0.621 31.867 32.500 -0.020 0.000 0.983 66 K HN 0.261 nan 8.250 nan 0.000 0.475 67 P HA -0.024 nan 4.420 nan 0.000 0.261 67 P C 0.482 177.780 177.300 -0.005 0.000 1.183 67 P CA 1.154 64.249 63.100 -0.008 0.000 0.761 67 P CB 0.480 32.176 31.700 -0.007 0.000 0.785 68 G N 2.029 110.828 108.800 -0.001 0.000 2.234 68 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.235 68 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.235 68 G C 0.483 175.386 174.900 0.005 0.000 0.997 68 G CA -0.056 45.046 45.100 0.002 0.000 0.623 68 G HN 0.850 nan 8.290 nan 0.000 0.514 69 A N 0.516 123.337 122.820 0.002 0.000 2.520 69 A HA 0.470 4.789 4.320 -0.000 0.000 0.235 69 A C 0.561 178.154 177.584 0.015 0.000 1.065 69 A CA 1.084 53.125 52.037 0.006 0.000 0.764 69 A CB 0.226 19.225 19.000 -0.002 0.000 1.002 69 A HN 0.811 nan 8.150 nan 0.000 0.502 70 E N 1.793 122.007 120.200 0.023 0.000 2.167 70 E HA 0.430 4.780 4.350 -0.000 0.000 0.284 70 E C -1.361 175.266 176.600 0.045 0.000 1.016 70 E CA -0.445 55.974 56.400 0.032 0.000 0.817 70 E CB 0.758 30.477 29.700 0.031 0.000 1.080 70 E HN 0.337 nan 8.360 nan 0.000 0.397 71 V N 7.165 127.113 119.914 0.058 0.000 2.311 71 V HA 0.267 4.386 4.120 -0.000 0.000 0.275 71 V C -0.035 176.138 176.094 0.133 0.000 1.022 71 V CA -0.540 61.819 62.300 0.099 0.000 0.830 71 V CB 0.698 32.574 31.823 0.089 0.000 1.012 71 V HN 0.637 nan 8.190 nan 0.000 0.452 72 L N 5.733 127.041 121.223 0.140 0.000 2.307 72 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 72 L C 0.190 177.083 176.870 0.039 0.000 1.023 72 L CA -0.750 54.139 54.840 0.082 0.000 0.810 72 L CB 1.615 43.702 42.059 0.047 0.000 1.231 72 L HN 0.473 nan 8.230 nan 0.000 0.423 73 K N 1.388 121.736 120.400 -0.088 0.000 2.234 73 K HA 0.289 4.609 4.320 -0.000 0.000 0.282 73 K C 0.477 176.963 176.600 -0.191 0.000 1.039 73 K CA -0.326 55.784 56.287 -0.294 0.000 0.928 73 K CB 1.603 33.921 32.500 -0.303 0.000 1.039 73 K HN 0.639 nan 8.250 nan 0.000 0.470 74 T N -1.437 112.993 114.554 -0.208 0.000 3.040 74 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 74 T C 1.856 176.480 174.700 -0.127 0.000 1.058 74 T CA 0.236 62.258 62.100 -0.130 0.000 0.988 74 T CB 0.261 69.069 68.868 -0.099 0.000 0.993 74 T HN 0.541 nan 8.240 nan 0.000 0.519 75 A N 2.417 125.148 122.820 -0.147 0.000 1.870 75 A HA 0.092 4.411 4.320 -0.000 0.000 0.219 75 A C 2.169 179.683 177.584 -0.117 0.000 1.224 75 A CA 1.646 53.613 52.037 -0.117 0.000 0.650 75 A CB -1.498 17.433 19.000 -0.115 0.000 0.836 75 A HN 0.608 nan 8.150 nan 0.000 0.454 76 G N -1.125 107.598 108.800 -0.128 0.000 3.455 76 G HA2 0.439 4.399 3.960 -0.000 0.000 0.250 76 G HA3 0.439 4.399 3.960 -0.000 0.000 0.250 76 G C -0.144 174.628 174.900 -0.214 0.000 1.071 76 G CA -0.149 44.857 45.100 -0.156 0.000 1.812 76 G HN 0.362 nan 8.290 nan 0.000 0.643 77 M N 0.981 120.439 119.600 -0.237 0.000 2.324 77 M HA 0.286 4.765 4.480 -0.000 0.000 0.288 77 M C -0.915 175.245 176.300 -0.233 0.000 1.097 77 M CA -0.802 54.364 55.300 -0.224 0.000 0.928 77 M CB 2.305 34.841 32.600 -0.107 0.000 1.648 77 M HN 0.200 nan 8.290 nan 0.000 0.460 78 H N 2.308 121.375 119.070 -0.005 0.000 2.597 78 H HA 0.116 4.671 4.556 -0.000 0.000 0.370 78 H C 0.680 176.010 175.328 0.004 0.000 1.281 78 H CA -0.213 55.834 56.048 -0.001 0.000 1.422 78 H CB 1.034 30.796 29.762 -0.001 0.000 1.524 78 H HN 0.684 nan 8.280 nan 0.000 0.607 79 L N 1.350 122.661 121.223 0.148 0.000 1.971 79 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 79 L C 2.011 178.921 176.870 0.066 0.000 1.072 79 L CA 1.858 56.748 54.840 0.083 0.000 0.758 79 L CB -0.596 41.501 42.059 0.063 0.000 0.889 79 L HN 0.647 nan 8.230 nan 0.000 0.433 80 E N -0.982 119.256 120.200 0.064 0.000 2.153 80 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 80 E C 2.048 178.677 176.600 0.049 0.000 0.988 80 E CA 1.221 57.649 56.400 0.047 0.000 0.811 80 E CB -0.091 29.630 29.700 0.035 0.000 0.746 80 E HN 0.649 nan 8.360 nan 0.000 0.466 81 E N 0.775 121.013 120.200 0.063 0.000 2.076 81 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 81 E C 2.128 178.748 176.600 0.034 0.000 0.979 81 E CA 0.575 57.004 56.400 0.048 0.000 0.807 81 E CB 0.003 29.736 29.700 0.055 0.000 0.761 81 E HN 0.202 nan 8.360 nan 0.000 0.454 82 M N 0.462 120.082 119.600 0.035 0.000 2.099 82 M HA -0.139 4.340 4.480 -0.000 0.000 0.262 82 M C 2.079 178.400 176.300 0.034 0.000 1.067 82 M CA 1.285 56.601 55.300 0.027 0.000 1.124 82 M CB 0.041 32.656 32.600 0.025 0.000 1.353 82 M HN 0.045 nan 8.290 nan 0.000 0.410 83 V N 0.675 120.612 119.914 0.038 0.000 2.343 83 V HA -0.197 3.922 4.120 -0.000 0.000 0.247 83 V C 2.630 178.744 176.094 0.033 0.000 1.051 83 V CA 2.133 64.455 62.300 0.036 0.000 1.036 83 V CB -1.580 30.263 31.823 0.034 0.000 0.654 83 V HN 0.755 nan 8.190 nan 0.000 0.451 84 G N -0.763 108.056 108.800 0.031 0.000 2.408 84 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.217 84 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.217 84 G C 1.674 176.591 174.900 0.028 0.000 1.150 84 G CA 1.418 46.535 45.100 0.028 0.000 0.776 84 G HN 0.481 nan 8.290 nan 0.000 0.542 85 T N 1.289 115.861 114.554 0.029 0.000 2.821 85 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 85 T C 2.518 177.239 174.700 0.035 0.000 1.046 85 T CA 1.132 63.249 62.100 0.029 0.000 1.139 85 T CB -0.174 68.709 68.868 0.025 0.000 0.871 85 T HN 0.194 nan 8.240 nan 0.000 0.454 86 M N 0.285 119.908 119.600 0.039 0.000 2.086 86 M HA -0.034 4.446 4.480 -0.000 0.000 0.261 86 M C 2.115 178.444 176.300 0.047 0.000 1.067 86 M CA 1.249 56.577 55.300 0.047 0.000 1.116 86 M CB -0.427 32.203 32.600 0.049 0.000 1.348 86 M HN 0.143 nan 8.290 nan 0.000 0.407 87 L N 0.631 121.878 121.223 0.041 0.000 2.093 87 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 87 L C 1.869 178.766 176.870 0.044 0.000 1.085 87 L CA 1.915 56.780 54.840 0.042 0.000 0.755 87 L CB -1.095 40.984 42.059 0.033 0.000 0.904 87 L HN 0.237 nan 8.230 nan 0.000 0.435 88 D N -0.931 119.490 120.400 0.036 0.000 2.117 88 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 88 D C 2.277 178.597 176.300 0.033 0.000 0.987 88 D CA 0.821 54.840 54.000 0.031 0.000 0.829 88 D CB 0.015 40.830 40.800 0.025 0.000 0.961 88 D HN 0.199 nan 8.370 nan 0.000 0.460 89 R N -0.005 120.519 120.500 0.040 0.000 2.090 89 R HA 0.088 4.428 4.340 -0.000 0.000 0.228 89 R C 2.409 178.744 176.300 0.059 0.000 1.110 89 R CA 0.362 56.487 56.100 0.043 0.000 0.973 89 R CB -0.641 29.687 30.300 0.048 0.000 0.869 89 R HN 0.321 nan 8.270 nan 0.000 0.440 90 M N 0.296 119.943 119.600 0.079 0.000 2.080 90 M HA -0.148 4.331 4.480 -0.000 0.000 0.260 90 M C 2.001 178.395 176.300 0.158 0.000 1.068 90 M CA 1.749 57.127 55.300 0.130 0.000 1.109 90 M CB -0.231 32.437 32.600 0.114 0.000 1.342 90 M HN 0.003 nan 8.290 nan 0.000 0.405 91 R N -0.135 120.423 120.500 0.096 0.000 2.339 91 R HA -0.050 4.290 4.340 -0.000 0.000 0.199 91 R C 1.113 177.399 176.300 -0.023 0.000 1.018 91 R CA 0.546 56.678 56.100 0.054 0.000 1.036 91 R CB -0.123 30.207 30.300 0.051 0.000 0.899 91 R HN 0.505 nan 8.270 nan 0.000 0.473 92 E N -0.541 119.644 120.200 -0.025 0.000 2.481 92 E HA 0.089 4.439 4.350 -0.000 0.000 0.198 92 E C 0.610 177.155 176.600 -0.093 0.000 1.027 92 E CA 0.276 56.648 56.400 -0.047 0.000 0.900 92 E CB 0.966 30.656 29.700 -0.017 0.000 0.993 92 E HN 0.448 nan 8.360 nan 0.000 0.482 93 G N 2.174 110.894 108.800 -0.133 0.000 2.131 93 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 93 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 93 G C 0.045 174.945 174.900 -0.000 0.000 0.990 93 G CA -0.032 44.952 45.100 -0.194 0.000 0.671 93 G HN 0.068 nan 8.290 nan 0.000 0.521 94 K N 0.012 120.442 120.400 0.050 0.000 2.118 94 K HA 0.640 4.959 4.320 -0.000 0.000 0.267 94 K C 0.724 177.394 176.600 0.117 0.000 0.991 94 K CA -0.640 55.689 56.287 0.070 0.000 0.916 94 K CB 0.902 33.433 32.500 0.051 0.000 1.041 94 K HN 0.241 nan 8.250 nan 0.000 0.455 95 M N 4.445 124.110 119.600 0.109 0.000 2.156 95 M HA 0.180 4.659 4.480 -0.000 0.000 0.345 95 M C -1.363 175.012 176.300 0.126 0.000 1.398 95 M CA -0.499 54.885 55.300 0.139 0.000 1.148 95 M CB 0.323 32.990 32.600 0.112 0.000 1.663 95 M HN 0.210 nan 8.290 nan 0.000 0.464 96 V N 6.016 126.025 119.914 0.160 0.000 2.435 96 V HA 0.657 4.777 4.120 -0.000 0.000 0.290 96 V C -0.368 175.852 176.094 0.209 0.000 1.030 96 V CA -0.667 61.719 62.300 0.144 0.000 0.881 96 V CB 1.718 33.609 31.823 0.114 0.000 0.983 96 V HN 0.703 nan 8.190 nan 0.000 0.445 97 V N 4.795 124.809 119.914 0.166 0.000 2.971 97 V HA 0.631 4.751 4.120 -0.000 0.000 0.309 97 V C -0.587 175.597 176.094 0.149 0.000 1.130 97 V CA -0.838 61.577 62.300 0.191 0.000 0.964 97 V CB 2.634 34.527 31.823 0.116 0.000 1.029 97 V HN 0.917 nan 8.190 nan 0.000 0.427 98 R N 2.800 123.405 120.500 0.176 0.000 2.476 98 R HA 0.751 5.090 4.340 -0.000 0.000 0.305 98 R C -1.906 174.521 176.300 0.212 0.000 0.965 98 R CA -0.375 55.825 56.100 0.168 0.000 0.867 98 R CB 1.961 32.377 30.300 0.193 0.000 1.176 98 R HN 0.509 nan 8.270 nan 0.000 0.447 99 V N 5.204 125.201 119.914 0.138 0.000 2.370 99 V HA 0.361 4.480 4.120 -0.000 0.000 0.279 99 V C -0.127 176.033 176.094 0.109 0.000 1.029 99 V CA -0.451 61.934 62.300 0.142 0.000 0.870 99 V CB 1.157 33.025 31.823 0.075 0.000 0.984 99 V HN 0.756 nan 8.190 nan 0.000 0.451 100 H N 1.952 121.082 119.070 0.100 0.000 2.569 100 H HA 0.356 4.912 4.556 -0.000 0.000 0.357 100 H C -0.054 175.337 175.328 0.104 0.000 1.153 100 H CA -0.718 55.392 56.048 0.103 0.000 1.193 100 H CB 2.231 32.043 29.762 0.084 0.000 1.602 100 H HN 0.517 nan 8.280 nan 0.000 0.523 101 T N 1.602 116.293 114.554 0.228 0.000 2.946 101 T HA 0.146 4.496 4.350 -0.000 0.000 0.311 101 T C 1.205 176.015 174.700 0.184 0.000 1.063 101 T CA 1.021 63.237 62.100 0.194 0.000 1.139 101 T CB 0.466 69.452 68.868 0.198 0.000 0.994 101 T HN 0.905 nan 8.240 nan 0.000 0.547 102 G N 3.155 112.046 108.800 0.151 0.000 2.591 102 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.298 102 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.298 102 G C -0.252 174.721 174.900 0.122 0.000 1.195 102 G CA 0.438 45.622 45.100 0.141 0.000 0.989 102 G HN 0.884 nan 8.290 nan 0.000 0.551 103 D N 1.066 121.533 120.400 0.112 0.000 2.256 103 D HA 0.505 5.145 4.640 -0.000 0.000 0.246 103 D C -1.485 174.836 176.300 0.034 0.000 1.042 103 D CA -1.594 52.448 54.000 0.070 0.000 0.841 103 D CB 2.069 42.908 40.800 0.065 0.000 1.223 103 D HN 0.021 nan 8.370 nan 0.000 0.470 104 P HA 0.005 nan 4.420 nan 0.000 0.226 104 P C 0.870 178.099 177.300 -0.118 0.000 1.153 104 P CA 0.564 63.603 63.100 -0.103 0.000 0.777 104 P CB 0.172 31.729 31.700 -0.238 0.000 0.794 105 A N -1.131 121.627 122.820 -0.103 0.000 2.067 105 A HA -0.023 4.296 4.320 -0.000 0.000 0.219 105 A C 1.199 178.641 177.584 -0.236 0.000 1.158 105 A CA 1.094 53.048 52.037 -0.139 0.000 0.661 105 A CB -0.773 18.165 19.000 -0.103 0.000 0.801 105 A HN 0.044 nan 8.150 nan 0.000 0.452 106 M N 0.233 119.679 119.600 -0.257 0.000 2.152 106 M HA 0.319 4.799 4.480 -0.000 0.000 0.354 106 M C -0.931 175.159 176.300 -0.349 0.000 1.173 106 M CA -0.849 54.139 55.300 -0.519 0.000 1.110 106 M CB -0.649 31.615 32.600 -0.560 0.000 1.366 106 M HN 0.394 nan 8.290 nan 0.000 0.415 107 Y N -0.327 119.864 120.300 -0.181 0.000 3.589 107 Y HA -0.251 4.299 4.550 -0.001 0.000 0.218 107 Y C 1.462 177.351 175.900 -0.018 0.000 1.234 107 Y CA 0.694 58.735 58.100 -0.098 0.000 1.576 107 Y CB -2.388 36.012 38.460 -0.100 0.000 1.487 107 Y HN 0.790 nan 8.280 nan 0.000 0.616 108 G N 0.144 108.972 108.800 0.047 0.000 2.572 108 G HA2 0.245 4.205 3.960 -0.000 0.000 0.216 108 G HA3 0.245 4.205 3.960 -0.000 0.000 0.216 108 G C 1.047 176.033 174.900 0.143 0.000 1.133 108 G CA 0.198 45.361 45.100 0.105 0.000 0.791 108 G HN 1.597 nan 8.290 nan 0.000 0.538 109 A N -0.068 122.800 122.820 0.080 0.000 2.578 109 A HA -0.181 4.138 4.320 -0.000 0.000 0.298 109 A C 1.345 178.982 177.584 0.088 0.000 1.472 109 A CA 1.149 53.237 52.037 0.086 0.000 0.734 109 A CB -2.147 16.921 19.000 0.114 0.000 1.091 109 A HN 1.229 nan 8.150 nan 0.000 0.426 110 I N -3.905 116.664 120.570 -0.001 0.000 3.708 110 I HA 0.073 4.243 4.170 -0.000 0.000 0.302 110 I C 1.935 178.046 176.117 -0.011 0.000 1.255 110 I CA 0.262 61.545 61.300 -0.029 0.000 1.362 110 I CB -0.333 37.564 38.000 -0.172 0.000 1.100 110 I HN 0.302 nan 8.210 nan 0.000 0.434 111 M N 1.660 121.251 119.600 -0.015 0.000 2.149 111 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 111 M C 2.022 178.323 176.300 0.002 0.000 1.064 111 M CA 1.818 57.110 55.300 -0.013 0.000 1.102 111 M CB -1.157 31.432 32.600 -0.017 0.000 1.369 111 M HN 0.397 nan 8.290 nan 0.000 0.408 112 E N 0.458 120.667 120.200 0.016 0.000 2.051 112 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 112 E C 2.109 178.723 176.600 0.024 0.000 0.991 112 E CA 1.484 57.896 56.400 0.021 0.000 0.799 112 E CB -0.189 29.528 29.700 0.029 0.000 0.748 112 E HN 0.672 nan 8.360 nan 0.000 0.449 113 Q N 0.418 120.239 119.800 0.036 0.000 2.124 113 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 113 Q C 2.103 178.116 176.000 0.021 0.000 0.977 113 Q CA 1.457 57.283 55.803 0.037 0.000 0.850 113 Q CB -0.330 28.444 28.738 0.060 0.000 0.901 113 Q HN 0.281 nan 8.270 nan 0.000 0.429 114 M N 0.683 120.289 119.600 0.010 0.000 2.086 114 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 114 M C 2.281 178.578 176.300 -0.006 0.000 1.067 114 M CA 1.379 56.676 55.300 -0.005 0.000 1.116 114 M CB -0.246 32.343 32.600 -0.018 0.000 1.348 114 M HN 0.090 nan 8.290 nan 0.000 0.407 115 V N 0.867 120.779 119.914 -0.003 0.000 2.295 115 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 115 V C 2.312 178.406 176.094 -0.000 0.000 1.049 115 V CA 1.719 64.017 62.300 -0.004 0.000 1.024 115 V CB -0.647 31.175 31.823 -0.002 0.000 0.648 115 V HN 0.465 nan 8.190 nan 0.000 0.447 116 L N -0.937 120.290 121.223 0.005 0.000 2.083 116 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 116 L C 2.384 179.257 176.870 0.006 0.000 1.083 116 L CA 1.456 56.301 54.840 0.008 0.000 0.752 116 L CB -0.474 41.594 42.059 0.014 0.000 0.899 116 L HN 0.314 nan 8.230 nan 0.000 0.433 117 L N -0.520 120.706 121.223 0.004 0.000 2.072 117 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 117 L C 2.637 179.501 176.870 -0.010 0.000 1.079 117 L CA 1.165 56.005 54.840 0.000 0.000 0.752 117 L CB -0.405 41.654 42.059 -0.000 0.000 0.906 117 L HN 0.191 nan 8.230 nan 0.000 0.436 118 K N 0.050 120.442 120.400 -0.014 0.000 2.147 118 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 118 K C 2.163 178.755 176.600 -0.014 0.000 1.049 118 K CA 1.019 57.295 56.287 -0.019 0.000 0.936 118 K CB -0.155 32.331 32.500 -0.022 0.000 0.722 118 K HN 0.224 nan 8.250 nan 0.000 0.446 119 R N 1.079 121.574 120.500 -0.008 0.000 2.193 119 R HA -0.074 4.265 4.340 -0.000 0.000 0.229 119 R C 1.169 177.467 176.300 -0.003 0.000 1.110 119 R CA 0.855 56.952 56.100 -0.005 0.000 0.988 119 R CB 0.145 30.444 30.300 -0.002 0.000 0.871 119 R HN 0.170 nan 8.270 nan 0.000 0.458 120 E N -0.568 119.631 120.200 -0.003 0.000 2.451 120 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 120 E C 0.416 177.013 176.600 -0.004 0.000 1.027 120 E CA 0.353 56.753 56.400 0.001 0.000 0.914 120 E CB 1.060 30.764 29.700 0.007 0.000 1.054 120 E HN 0.439 nan 8.360 nan 0.000 0.461 121 G N 1.369 110.161 108.800 -0.013 0.000 2.221 121 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 121 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 121 G C 0.313 175.190 174.900 -0.037 0.000 1.041 121 G CA 0.357 45.444 45.100 -0.023 0.000 0.807 121 G HN 0.175 nan 8.290 nan 0.000 0.502 122 V N 0.422 120.314 119.914 -0.037 0.000 2.567 122 V HA 0.423 4.543 4.120 -0.000 0.000 0.289 122 V C 0.311 176.362 176.094 -0.073 0.000 1.049 122 V CA -0.838 61.429 62.300 -0.056 0.000 0.969 122 V CB 1.690 33.490 31.823 -0.038 0.000 0.995 122 V HN 0.273 nan 8.190 nan 0.000 0.471 123 D N 3.373 123.712 120.400 -0.103 0.000 2.255 123 D HA 0.396 5.036 4.640 -0.000 0.000 0.249 123 D C -0.308 175.907 176.300 -0.141 0.000 1.078 123 D CA -0.101 53.830 54.000 -0.114 0.000 0.896 123 D CB 1.350 42.076 40.800 -0.124 0.000 1.194 123 D HN 0.151 nan 8.370 nan 0.000 0.429 124 I N 1.316 121.815 120.570 -0.119 0.000 2.412 124 I HA 0.286 4.456 4.170 -0.000 0.000 0.296 124 I C 0.325 176.356 176.117 -0.143 0.000 0.987 124 I CA -0.553 60.669 61.300 -0.129 0.000 1.180 124 I CB 1.455 39.408 38.000 -0.078 0.000 1.340 124 I HN 0.336 nan 8.210 nan 0.000 0.455 125 E N 6.290 126.377 120.200 -0.188 0.000 2.216 125 E HA 0.508 4.858 4.350 -0.000 0.000 0.260 125 E C -1.338 175.253 176.600 -0.015 0.000 0.880 125 E CA -0.546 55.788 56.400 -0.109 0.000 0.765 125 E CB 1.601 31.213 29.700 -0.148 0.000 1.174 125 E HN 0.475 nan 8.360 nan 0.000 0.417 126 I N 4.264 124.835 120.570 0.001 0.000 2.342 126 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 126 I C -0.472 175.673 176.117 0.048 0.000 1.010 126 I CA -0.901 60.410 61.300 0.017 0.000 1.308 126 I CB 1.536 39.524 38.000 -0.021 0.000 1.400 126 I HN 0.295 nan 8.210 nan 0.000 0.488 127 V N 8.672 128.629 119.914 0.071 0.000 2.311 127 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 127 V C -1.840 174.284 176.094 0.050 0.000 1.022 127 V CA -1.692 60.650 62.300 0.069 0.000 0.830 127 V CB 0.811 32.685 31.823 0.084 0.000 1.012 127 V HN 0.616 nan 8.190 nan 0.000 0.452 128 P HA 0.263 nan 4.420 nan 0.000 0.269 128 P C 0.087 177.419 177.300 0.054 0.000 1.217 128 P CA 0.462 63.587 63.100 0.042 0.000 0.783 128 P CB 1.371 33.096 31.700 0.042 0.000 0.898 129 G N -0.177 108.663 108.800 0.067 0.000 2.866 129 G HA2 0.463 4.423 3.960 -0.000 0.000 0.289 129 G HA3 0.463 4.423 3.960 -0.000 0.000 0.289 129 G C -1.270 173.694 174.900 0.106 0.000 1.396 129 G CA -0.664 44.481 45.100 0.074 0.000 0.848 129 G HN 0.320 nan 8.290 nan 0.000 0.515 130 V N 1.199 121.176 119.914 0.105 0.000 2.405 130 V HA 0.393 4.513 4.120 -0.000 0.000 0.264 130 V C 1.096 177.273 176.094 0.138 0.000 1.048 130 V CA -0.176 62.210 62.300 0.144 0.000 0.966 130 V CB 0.556 32.445 31.823 0.109 0.000 1.015 130 V HN 0.840 nan 8.190 nan 0.000 0.477 131 T N 3.037 117.683 114.554 0.154 0.000 2.904 131 T HA 0.131 4.481 4.350 -0.000 0.000 0.290 131 T C 1.499 176.218 174.700 0.031 0.000 1.018 131 T CA 0.123 62.270 62.100 0.079 0.000 1.075 131 T CB 1.222 70.100 68.868 0.016 0.000 0.986 131 T HN 0.911 nan 8.240 nan 0.000 0.523 132 S N 2.509 118.240 115.700 0.051 0.000 2.419 132 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 132 S C 2.075 176.582 174.600 -0.155 0.000 1.016 132 S CA 1.391 59.573 58.200 -0.029 0.000 0.974 132 S CB -1.032 62.154 63.200 -0.023 0.000 0.786 132 S HN 0.679 nan 8.310 nan 0.000 0.492 133 V N 0.507 120.242 119.914 -0.298 0.000 2.282 133 V HA -0.167 3.952 4.120 -0.000 0.000 0.249 133 V C 2.287 178.311 176.094 -0.118 0.000 1.057 133 V CA 1.837 63.938 62.300 -0.333 0.000 1.032 133 V CB -1.465 30.064 31.823 -0.491 0.000 0.645 133 V HN 0.423 nan 8.190 nan 0.000 0.447 134 F N 1.257 121.237 119.950 0.050 0.000 2.234 134 F HA 0.231 4.757 4.527 -0.000 0.000 0.296 134 F C 2.568 178.386 175.800 0.029 0.000 1.089 134 F CA 0.397 58.423 58.000 0.043 0.000 1.343 134 F CB -1.500 37.531 39.000 0.052 0.000 1.040 134 F HN 0.108 nan 8.300 nan 0.000 0.498 135 A N 0.286 123.204 122.820 0.163 0.000 1.908 135 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 135 A C 2.471 180.099 177.584 0.073 0.000 1.181 135 A CA 1.992 54.088 52.037 0.098 0.000 0.627 135 A CB -1.206 17.834 19.000 0.067 0.000 0.818 135 A HN 0.291 nan 8.150 nan 0.000 0.445 136 A N -0.265 122.583 122.820 0.047 0.000 1.872 136 A HA 0.245 4.564 4.320 -0.000 0.000 0.214 136 A C 2.530 180.149 177.584 0.057 0.000 1.187 136 A CA 1.885 53.942 52.037 0.033 0.000 0.614 136 A CB -1.107 17.884 19.000 -0.014 0.000 0.826 136 A HN 1.079 nan 8.150 nan 0.000 0.442 137 A N 0.147 123.022 122.820 0.091 0.000 1.892 137 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 137 A C 2.526 180.159 177.584 0.083 0.000 1.188 137 A CA 2.560 54.660 52.037 0.104 0.000 0.631 137 A CB -1.155 17.949 19.000 0.173 0.000 0.822 137 A HN 1.113 nan 8.150 nan 0.000 0.447 138 A N -0.277 122.597 122.820 0.089 0.000 1.858 138 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 138 A C 2.552 180.166 177.584 0.049 0.000 1.190 138 A CA 2.393 54.468 52.037 0.063 0.000 0.617 138 A CB -1.176 17.863 19.000 0.066 0.000 0.827 138 A HN 1.214 nan 8.150 nan 0.000 0.443 139 A N -0.430 122.420 122.820 0.051 0.000 1.978 139 A HA 0.171 4.490 4.320 -0.000 0.000 0.220 139 A C 2.296 179.905 177.584 0.041 0.000 1.170 139 A CA 1.987 54.050 52.037 0.044 0.000 0.636 139 A CB -0.778 18.250 19.000 0.048 0.000 0.810 139 A HN 1.153 nan 8.150 nan 0.000 0.448 140 A N -1.345 121.500 122.820 0.042 0.000 2.238 140 A HA 0.277 4.597 4.320 -0.000 0.000 0.208 140 A C 0.661 178.267 177.584 0.036 0.000 1.177 140 A CA 0.770 52.830 52.037 0.038 0.000 0.804 140 A CB -0.446 18.577 19.000 0.038 0.000 0.823 140 A HN 0.572 nan 8.150 nan 0.000 0.482 141 E N -1.934 118.288 120.200 0.036 0.000 2.389 141 E HA -0.213 4.136 4.350 -0.000 0.000 0.243 141 E C 0.051 176.671 176.600 0.033 0.000 1.154 141 E CA 0.276 56.695 56.400 0.031 0.000 0.723 141 E CB -1.973 27.743 29.700 0.027 0.000 1.261 141 E HN 0.808 nan 8.360 nan 0.000 0.390 142 A N 1.103 123.948 122.820 0.040 0.000 2.365 142 A HA 0.543 4.863 4.320 -0.000 0.000 0.318 142 A C -0.340 177.271 177.584 0.045 0.000 1.091 142 A CA -0.584 51.478 52.037 0.042 0.000 0.763 142 A CB 1.512 20.539 19.000 0.046 0.000 1.248 142 A HN 0.219 nan 8.150 nan 0.000 0.442 143 E N 1.791 122.013 120.200 0.037 0.000 2.266 143 E HA 0.424 4.774 4.350 -0.000 0.000 0.277 143 E C -0.143 176.486 176.600 0.049 0.000 1.018 143 E CA -0.486 55.934 56.400 0.033 0.000 0.840 143 E CB 0.776 30.487 29.700 0.017 0.000 1.082 143 E HN 0.658 nan 8.360 nan 0.000 0.395 144 L N 2.836 124.097 121.223 0.064 0.000 2.567 144 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 144 L C 0.795 177.707 176.870 0.070 0.000 1.119 144 L CA 0.244 55.135 54.840 0.085 0.000 0.871 144 L CB 0.046 42.188 42.059 0.139 0.000 1.036 144 L HN 0.520 nan 8.230 nan 0.000 0.459 145 T N -1.281 113.303 114.554 0.049 0.000 2.786 145 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 145 T C -0.486 174.231 174.700 0.028 0.000 0.992 145 T CA -0.492 61.631 62.100 0.039 0.000 0.954 145 T CB 2.051 70.936 68.868 0.028 0.000 0.934 145 T HN -0.179 nan 8.240 nan 0.000 0.440 146 I N 3.971 124.557 120.570 0.028 0.000 2.439 146 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 146 I C -2.656 173.470 176.117 0.013 0.000 1.021 146 I CA -3.161 58.151 61.300 0.021 0.000 1.091 146 I CB 1.432 39.448 38.000 0.026 0.000 1.242 146 I HN 0.403 nan 8.210 nan 0.000 0.439 147 P HA 0.077 nan 4.420 nan 0.000 0.260 147 P C -0.027 177.272 177.300 -0.001 0.000 1.172 147 P CA 0.728 63.829 63.100 0.003 0.000 0.760 147 P CB 0.408 32.108 31.700 -0.000 0.000 0.773 148 D N 0.454 120.852 120.400 -0.003 0.000 2.911 148 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 148 D C 0.553 176.844 176.300 -0.015 0.000 1.041 148 D CA 0.875 54.868 54.000 -0.011 0.000 1.013 148 D CB -1.016 39.774 40.800 -0.017 0.000 1.093 148 D HN 0.336 nan 8.370 nan 0.000 0.431 149 L N -1.256 119.964 121.223 -0.005 0.000 2.675 149 L HA 0.227 4.567 4.340 -0.000 0.000 0.178 149 L C 0.262 177.139 176.870 0.012 0.000 1.135 149 L CA 1.357 56.195 54.840 -0.004 0.000 0.855 149 L CB 0.943 43.008 42.059 0.011 0.000 1.235 149 L HN 0.108 nan 8.230 nan 0.000 0.499 150 T N -0.731 113.837 114.554 0.024 0.000 3.041 150 T HA 0.295 4.644 4.350 -0.000 0.000 0.321 150 T C -0.575 174.146 174.700 0.034 0.000 1.184 150 T CA -0.375 61.745 62.100 0.034 0.000 1.050 150 T CB 1.461 70.356 68.868 0.044 0.000 1.159 150 T HN 0.160 nan 8.240 nan 0.000 0.469 151 Q N 2.117 121.938 119.800 0.035 0.000 2.139 151 Q HA 0.285 4.625 4.340 -0.000 0.000 0.219 151 Q C -0.376 175.647 176.000 0.039 0.000 0.805 151 Q CA 0.065 55.886 55.803 0.031 0.000 1.024 151 Q CB 1.480 30.230 28.738 0.021 0.000 1.163 151 Q HN 0.697 nan 8.270 nan 0.000 0.485 152 T N 0.188 114.773 114.554 0.052 0.000 2.886 152 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 152 T C -0.661 174.094 174.700 0.092 0.000 1.012 152 T CA -0.401 61.736 62.100 0.061 0.000 0.982 152 T CB 2.504 71.398 68.868 0.045 0.000 1.018 152 T HN -0.247 nan 8.240 nan 0.000 0.451 153 V N 4.139 124.118 119.914 0.108 0.000 2.444 153 V HA 0.510 4.629 4.120 -0.000 0.000 0.294 153 V C -0.465 175.717 176.094 0.146 0.000 1.022 153 V CA -0.774 61.611 62.300 0.142 0.000 0.850 153 V CB 1.567 33.497 31.823 0.177 0.000 0.992 153 V HN 0.805 nan 8.190 nan 0.000 0.426 154 I N 5.988 126.658 120.570 0.167 0.000 2.330 154 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 154 I C -0.486 175.748 176.117 0.195 0.000 1.001 154 I CA -0.364 61.037 61.300 0.168 0.000 1.193 154 I CB 1.315 39.429 38.000 0.189 0.000 1.345 154 I HN 0.367 nan 8.210 nan 0.000 0.461 155 L N 6.503 127.836 121.223 0.182 0.000 2.265 155 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 155 L C 0.187 177.192 176.870 0.225 0.000 1.058 155 L CA 0.041 55.032 54.840 0.252 0.000 0.809 155 L CB 1.294 43.468 42.059 0.192 0.000 1.179 155 L HN 0.596 nan 8.230 nan 0.000 0.429 156 T N 2.413 117.161 114.554 0.324 0.000 2.637 156 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 156 T C -1.638 173.242 174.700 0.299 0.000 1.288 156 T CA -0.743 61.525 62.100 0.281 0.000 1.040 156 T CB 1.716 70.698 68.868 0.190 0.000 1.644 156 T HN 0.784 nan 8.240 nan 0.000 0.480 157 R N 0.577 121.175 120.500 0.163 0.000 2.673 157 R HA 0.868 5.207 4.340 -0.000 0.000 0.281 157 R C -0.603 175.698 176.300 0.002 0.000 0.991 157 R CA -0.978 55.149 56.100 0.044 0.000 0.896 157 R CB 1.523 31.755 30.300 -0.114 0.000 1.201 157 R HN 0.675 nan 8.270 nan 0.000 0.457 158 A N 1.549 124.344 122.820 -0.041 0.000 2.425 158 A HA 0.110 4.430 4.320 -0.000 0.000 0.242 158 A C -0.236 177.306 177.584 -0.069 0.000 1.077 158 A CA -0.301 51.688 52.037 -0.080 0.000 0.781 158 A CB 0.301 19.232 19.000 -0.115 0.000 1.020 158 A HN 0.851 nan 8.150 nan 0.000 0.494 159 E N 1.255 121.412 120.200 -0.071 0.000 2.152 159 E HA 0.418 4.767 4.350 -0.000 0.000 0.285 159 E C 0.836 177.398 176.600 -0.063 0.000 1.043 159 E CA 0.172 56.536 56.400 -0.060 0.000 0.839 159 E CB 0.549 30.215 29.700 -0.056 0.000 1.069 159 E HN 0.727 nan 8.360 nan 0.000 0.399 160 G N 3.851 112.617 108.800 -0.056 0.000 3.223 160 G HA2 0.020 3.980 3.960 -0.000 0.000 0.198 160 G HA3 0.020 3.980 3.960 -0.000 0.000 0.198 160 G C 0.874 175.747 174.900 -0.044 0.000 1.980 160 G CA -0.204 44.864 45.100 -0.053 0.000 0.828 160 G HN 0.503 nan 8.290 nan 0.000 0.680 161 R N -0.224 120.253 120.500 -0.038 0.000 2.173 161 R HA 0.107 4.446 4.340 -0.000 0.000 0.208 161 R C 0.320 176.603 176.300 -0.030 0.000 1.035 161 R CA 0.482 56.563 56.100 -0.032 0.000 1.004 161 R CB 0.037 30.320 30.300 -0.028 0.000 0.917 161 R HN 0.275 nan 8.270 nan 0.000 0.462 162 T N 4.233 118.769 114.554 -0.030 0.000 2.739 162 T HA 0.194 4.544 4.350 -0.000 0.000 0.298 162 T C -2.304 172.380 174.700 -0.026 0.000 0.929 162 T CA -1.371 60.715 62.100 -0.024 0.000 1.014 162 T CB 1.221 70.076 68.868 -0.022 0.000 0.914 162 T HN 0.045 nan 8.240 nan 0.000 0.509 163 P HA 0.228 nan 4.420 nan 0.000 0.272 163 P C 0.028 177.315 177.300 -0.021 0.000 1.230 163 P CA -0.502 62.581 63.100 -0.030 0.000 0.788 163 P CB 0.532 32.212 31.700 -0.034 0.000 0.949 164 V N -1.661 118.240 119.914 -0.022 0.000 2.966 164 V HA 0.577 4.697 4.120 -0.000 0.000 0.317 164 V C -2.498 173.585 176.094 -0.019 0.000 1.070 164 V CA -2.929 59.368 62.300 -0.005 0.000 1.008 164 V CB 0.082 31.911 31.823 0.009 0.000 1.070 164 V HN 0.332 nan 8.190 nan 0.000 0.457 165 P HA 0.022 nan 4.420 nan 0.000 0.267 165 P C 0.836 178.085 177.300 -0.084 0.000 1.195 165 P CA 0.351 63.438 63.100 -0.022 0.000 0.773 165 P CB 0.400 32.119 31.700 0.031 0.000 0.837 166 E N 1.004 121.083 120.200 -0.203 0.000 2.130 166 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 166 E C 0.565 176.841 176.600 -0.540 0.000 0.998 166 E CA 1.309 57.453 56.400 -0.427 0.000 0.806 166 E CB -0.239 29.056 29.700 -0.675 0.000 0.738 166 E HN 0.393 nan 8.360 nan 0.000 0.459 167 F N 0.455 120.420 119.950 0.025 0.000 2.664 167 F HA 0.223 4.750 4.527 -0.000 0.000 0.301 167 F C 0.708 176.536 175.800 0.047 0.000 1.126 167 F CA 0.350 58.372 58.000 0.036 0.000 1.373 167 F CB 0.494 39.517 39.000 0.037 0.000 1.042 167 F HN -0.015 nan 8.300 nan 0.000 0.535 168 E N -0.214 120.057 120.200 0.117 0.000 2.812 168 E HA 0.075 4.425 4.350 -0.000 0.000 0.211 168 E C 0.121 176.758 176.600 0.062 0.000 0.986 168 E CA -0.208 56.257 56.400 0.109 0.000 1.119 168 E CB 0.532 30.289 29.700 0.095 0.000 1.046 168 E HN 0.108 nan 8.360 nan 0.000 0.474 169 K N 0.950 121.368 120.400 0.031 0.000 2.414 169 K HA -0.013 4.307 4.320 -0.000 0.000 0.272 169 K C 1.060 177.667 176.600 0.011 0.000 0.993 169 K CA -0.226 56.060 56.287 -0.000 0.000 0.964 169 K CB 1.351 33.837 32.500 -0.023 0.000 0.925 169 K HN 0.032 nan 8.250 nan 0.000 0.487 170 L N 3.503 124.709 121.223 -0.029 0.000 2.012 170 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 170 L C 2.046 178.900 176.870 -0.028 0.000 1.073 170 L CA 2.214 57.030 54.840 -0.040 0.000 0.748 170 L CB -1.078 40.892 42.059 -0.148 0.000 0.891 170 L HN 0.879 nan 8.230 nan 0.000 0.431 171 T N -1.276 113.242 114.554 -0.059 0.000 2.624 171 T HA -0.235 4.114 4.350 -0.000 0.000 0.268 171 T C 1.585 176.286 174.700 0.002 0.000 1.041 171 T CA 1.651 63.725 62.100 -0.043 0.000 1.159 171 T CB -0.691 68.156 68.868 -0.036 0.000 0.863 171 T HN 0.382 nan 8.240 nan 0.000 0.434 172 D N 1.358 121.772 120.400 0.023 0.000 2.117 172 D HA 0.003 4.643 4.640 -0.000 0.000 0.197 172 D C 2.222 178.557 176.300 0.058 0.000 0.987 172 D CA 0.743 54.768 54.000 0.042 0.000 0.829 172 D CB -0.400 40.450 40.800 0.084 0.000 0.961 172 D HN 0.332 nan 8.370 nan 0.000 0.460 173 L N 0.722 122.020 121.223 0.125 0.000 2.083 173 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 173 L C 2.359 179.374 176.870 0.241 0.000 1.083 173 L CA 1.048 56.026 54.840 0.230 0.000 0.752 173 L CB -0.341 41.845 42.059 0.211 0.000 0.899 173 L HN -0.035 nan 8.230 nan 0.000 0.433 174 A N -0.669 122.240 122.820 0.149 0.000 2.206 174 A HA -0.074 4.245 4.320 -0.000 0.000 0.211 174 A C 2.102 179.882 177.584 0.326 0.000 1.158 174 A CA 0.575 52.731 52.037 0.198 0.000 0.761 174 A CB -0.254 18.610 19.000 -0.227 0.000 0.801 174 A HN 0.272 nan 8.150 nan 0.000 0.473 175 K N -0.693 119.751 120.400 0.074 0.000 2.362 175 K HA -0.137 4.183 4.320 -0.000 0.000 0.200 175 K C 1.018 177.582 176.600 -0.059 0.000 1.046 175 K CA 1.292 57.580 56.287 0.003 0.000 0.952 175 K CB -0.248 32.161 32.500 -0.150 0.000 0.753 175 K HN 0.750 nan 8.250 nan 0.000 0.466 176 H N 0.647 119.852 119.070 0.224 0.000 2.547 176 H HA 0.091 4.647 4.556 -0.001 0.000 0.272 176 H C 0.002 175.421 175.328 0.153 0.000 0.989 176 H CA 0.307 56.453 56.048 0.163 0.000 1.214 176 H CB 0.129 29.977 29.762 0.143 0.000 1.389 176 H HN 0.022 nan 8.280 nan 0.000 0.577 177 K N -0.187 120.383 120.400 0.284 0.000 3.016 177 K HA -0.220 4.100 4.320 -0.000 0.000 0.262 177 K C -0.002 176.597 176.600 -0.002 0.000 1.043 177 K CA 0.472 56.777 56.287 0.030 0.000 0.761 177 K CB -2.471 29.983 32.500 -0.077 0.000 1.230 177 K HN 0.491 nan 8.250 nan 0.000 0.485 178 C N -2.634 116.748 119.300 0.137 0.000 2.589 178 C HA 0.554 5.013 4.460 -0.000 0.000 0.409 178 C C 1.148 176.195 174.990 0.094 0.000 1.851 178 C CA -0.909 58.170 59.018 0.102 0.000 1.823 178 C CB 0.900 28.728 27.740 0.146 0.000 1.985 178 C HN 0.278 nan 8.230 nan 0.000 0.472 179 T N 2.252 116.867 114.554 0.102 0.000 2.884 179 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 179 T C -0.196 174.614 174.700 0.183 0.000 0.998 179 T CA 0.251 62.420 62.100 0.116 0.000 1.124 179 T CB 0.090 69.020 68.868 0.103 0.000 0.931 179 T HN 0.457 nan 8.240 nan 0.000 0.531 180 I N 2.351 123.051 120.570 0.216 0.000 2.436 180 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 180 I C -0.038 176.205 176.117 0.210 0.000 1.010 180 I CA -1.341 60.110 61.300 0.251 0.000 1.098 180 I CB 1.236 39.433 38.000 0.327 0.000 1.266 180 I HN 0.707 nan 8.210 nan 0.000 0.434 181 A N 7.804 130.744 122.820 0.200 0.000 2.311 181 A HA 0.763 5.083 4.320 -0.000 0.000 0.306 181 A C -0.721 176.971 177.584 0.180 0.000 1.189 181 A CA -0.499 51.620 52.037 0.136 0.000 0.791 181 A CB 0.647 19.699 19.000 0.087 0.000 1.172 181 A HN 0.649 nan 8.150 nan 0.000 0.481 182 L N 3.228 124.513 121.223 0.104 0.000 2.260 182 L HA 0.433 4.773 4.340 -0.000 0.000 0.289 182 L C -0.749 176.132 176.870 0.019 0.000 1.057 182 L CA -0.300 54.613 54.840 0.120 0.000 0.811 182 L CB 0.321 42.422 42.059 0.069 0.000 1.184 182 L HN 0.612 nan 8.230 nan 0.000 0.429 183 F N 3.145 123.102 119.950 0.011 0.000 2.370 183 F HA 0.331 4.858 4.527 -0.000 0.000 0.324 183 F C 1.044 176.756 175.800 -0.148 0.000 1.116 183 F CA -0.692 57.277 58.000 -0.052 0.000 1.123 183 F CB 0.635 39.611 39.000 -0.040 0.000 1.238 183 F HN 0.265 nan 8.300 nan 0.000 0.536 184 L N 0.952 122.193 121.223 0.030 0.000 3.781 184 L HA -0.320 4.020 4.340 -0.000 0.000 0.426 184 L C 0.376 177.214 176.870 -0.053 0.000 1.197 184 L CA 0.572 55.380 54.840 -0.053 0.000 0.907 184 L CB -1.766 40.188 42.059 -0.175 0.000 1.812 184 L HN 0.655 nan 8.230 nan 0.000 0.956 185 S N -2.274 113.404 115.700 -0.035 0.000 2.900 185 S HA 0.074 4.544 4.470 -0.000 0.000 0.253 185 S C 1.377 175.952 174.600 -0.041 0.000 1.029 185 S CA 0.267 58.440 58.200 -0.045 0.000 1.096 185 S CB 0.890 64.064 63.200 -0.043 0.000 1.067 185 S HN 0.632 nan 8.310 nan 0.000 0.610 186 S N 1.881 117.566 115.700 -0.026 0.000 2.442 186 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 186 S C 1.577 176.157 174.600 -0.033 0.000 1.007 186 S CA 1.583 59.771 58.200 -0.020 0.000 0.965 186 S CB -0.759 62.445 63.200 0.006 0.000 0.773 186 S HN 0.556 nan 8.310 nan 0.000 0.504 187 T N -1.412 113.118 114.554 -0.039 0.000 3.214 187 T HA 0.487 4.837 4.350 -0.000 0.000 0.264 187 T C 0.579 175.248 174.700 -0.053 0.000 1.012 187 T CA -0.464 61.609 62.100 -0.044 0.000 0.901 187 T CB -0.236 68.609 68.868 -0.039 0.000 1.070 187 T HN 0.362 nan 8.240 nan 0.000 0.561 188 L N 1.661 122.846 121.223 -0.062 0.000 3.066 188 L HA 0.260 4.600 4.340 -0.000 0.000 0.265 188 L C 2.174 178.984 176.870 -0.099 0.000 1.232 188 L CA -0.119 54.674 54.840 -0.079 0.000 1.031 188 L CB 0.133 42.141 42.059 -0.085 0.000 1.379 188 L HN 0.347 nan 8.230 nan 0.000 0.563 189 T N -3.798 110.706 114.554 -0.083 0.000 2.881 189 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 189 T C 1.846 176.486 174.700 -0.100 0.000 1.068 189 T CA 0.698 62.744 62.100 -0.091 0.000 1.131 189 T CB -0.002 68.831 68.868 -0.059 0.000 0.871 189 T HN 0.123 nan 8.240 nan 0.000 0.479 190 K N 1.251 121.600 120.400 -0.085 0.000 2.025 190 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 190 K C 2.376 178.910 176.600 -0.111 0.000 1.049 190 K CA 1.311 57.549 56.287 -0.081 0.000 0.933 190 K CB -0.298 32.164 32.500 -0.063 0.000 0.714 190 K HN 0.327 nan 8.250 nan 0.000 0.438 191 K N 1.465 121.792 120.400 -0.121 0.000 2.063 191 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 191 K C 1.905 178.361 176.600 -0.239 0.000 1.048 191 K CA 1.178 57.376 56.287 -0.150 0.000 0.928 191 K CB -0.382 32.039 32.500 -0.130 0.000 0.713 191 K HN -0.113 nan 8.250 nan 0.000 0.442 192 V N 1.084 120.820 119.914 -0.298 0.000 2.343 192 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 192 V C 2.358 178.076 176.094 -0.628 0.000 1.051 192 V CA 2.211 64.181 62.300 -0.550 0.000 1.036 192 V CB -0.492 31.039 31.823 -0.486 0.000 0.654 192 V HN 0.356 nan 8.190 nan 0.000 0.451 193 M N -0.148 119.270 119.600 -0.304 0.000 2.080 193 M HA -0.243 4.237 4.480 -0.000 0.000 0.260 193 M C 2.357 178.579 176.300 -0.129 0.000 1.068 193 M CA 2.199 57.408 55.300 -0.151 0.000 1.109 193 M CB -0.621 31.944 32.600 -0.057 0.000 1.342 193 M HN 0.249 nan 8.290 nan 0.000 0.405 194 K N 0.501 120.817 120.400 -0.140 0.000 2.026 194 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 194 K C 1.840 178.365 176.600 -0.125 0.000 1.048 194 K CA 1.423 57.650 56.287 -0.100 0.000 0.929 194 K CB -0.032 32.413 32.500 -0.091 0.000 0.713 194 K HN 0.230 nan 8.250 nan 0.000 0.439 195 E N 0.192 120.259 120.200 -0.221 0.000 2.085 195 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 195 E C 2.032 178.508 176.600 -0.207 0.000 0.994 195 E CA 1.177 57.433 56.400 -0.240 0.000 0.801 195 E CB -0.284 29.211 29.700 -0.342 0.000 0.743 195 E HN 0.333 nan 8.360 nan 0.000 0.453 196 F N 0.653 120.397 119.950 -0.343 0.000 2.146 196 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 196 F C 2.369 178.022 175.800 -0.246 0.000 1.096 196 F CA 0.336 58.001 58.000 -0.558 0.000 1.275 196 F CB -0.659 37.978 39.000 -0.605 0.000 1.008 196 F HN -0.002 nan 8.300 nan 0.000 0.480 197 I N 0.246 120.867 120.570 0.086 0.000 2.353 197 I HA -0.245 3.924 4.170 -0.000 0.000 0.248 197 I C 1.744 177.904 176.117 0.071 0.000 1.119 197 I CA 1.146 62.510 61.300 0.106 0.000 1.417 197 I CB -1.501 36.543 38.000 0.074 0.000 1.078 197 I HN 0.242 nan 8.210 nan 0.000 0.421 198 N N 1.086 119.798 118.700 0.020 0.000 2.309 198 N HA -0.095 4.644 4.740 -0.000 0.000 0.182 198 N C 1.745 177.277 175.510 0.037 0.000 1.018 198 N CA 0.992 54.053 53.050 0.019 0.000 0.876 198 N CB -0.040 38.442 38.487 -0.008 0.000 0.972 198 N HN 0.301 nan 8.380 nan 0.000 0.434 199 A N 0.494 123.332 122.820 0.030 0.000 2.167 199 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 199 A C 1.678 179.375 177.584 0.188 0.000 1.151 199 A CA 0.985 53.067 52.037 0.074 0.000 0.735 199 A CB -0.258 18.750 19.000 0.012 0.000 0.802 199 A HN 0.361 nan 8.150 nan 0.000 0.467 200 G N -3.305 105.618 108.800 0.205 0.000 2.148 200 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.203 200 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.203 200 G C -0.220 174.885 174.900 0.342 0.000 0.993 200 G CA -0.159 45.076 45.100 0.225 0.000 0.661 200 G HN 0.306 nan 8.290 nan 0.000 0.518 201 W N 1.712 123.057 121.300 0.076 0.000 2.158 201 W HA 0.594 5.254 4.660 -0.000 0.000 0.339 201 W C 1.220 177.793 176.519 0.090 0.000 1.294 201 W CA -0.254 57.133 57.345 0.070 0.000 1.231 201 W CB 0.579 30.041 29.460 0.004 0.000 1.143 201 W HN 0.359 nan 8.180 nan 0.000 0.571 202 S N 1.958 117.831 115.700 0.288 0.000 2.563 202 S HA -0.071 4.399 4.470 -0.000 0.000 0.284 202 S C 1.267 176.001 174.600 0.224 0.000 1.331 202 S CA 0.189 58.531 58.200 0.238 0.000 1.047 202 S CB 0.524 63.896 63.200 0.287 0.000 0.859 202 S HN 0.550 nan 8.310 nan 0.000 0.514 203 E N 1.967 122.270 120.200 0.172 0.000 2.418 203 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 203 E C 0.157 176.817 176.600 0.100 0.000 1.026 203 E CA 0.793 57.275 56.400 0.137 0.000 0.862 203 E CB -0.110 29.652 29.700 0.104 0.000 0.799 203 E HN 0.645 nan 8.360 nan 0.000 0.518 204 D N 1.418 121.884 120.400 0.110 0.000 2.339 204 D HA 0.007 4.647 4.640 -0.000 0.000 0.217 204 D C -0.125 176.111 176.300 -0.108 0.000 1.050 204 D CA 0.321 54.363 54.000 0.071 0.000 0.856 204 D CB 0.226 41.124 40.800 0.164 0.000 0.922 204 D HN 0.061 nan 8.370 nan 0.000 0.518 205 T N 3.186 117.612 114.554 -0.212 0.000 2.908 205 T HA 0.090 4.439 4.350 -0.000 0.000 0.301 205 T C -2.386 171.963 174.700 -0.585 0.000 1.019 205 T CA -0.900 60.724 62.100 -0.793 0.000 1.152 205 T CB 0.843 69.355 68.868 -0.593 0.000 0.966 205 T HN -0.042 nan 8.240 nan 0.000 0.540 206 P HA 0.175 nan 4.420 nan 0.000 0.264 206 P C -0.973 176.196 177.300 -0.218 0.000 1.183 206 P CA -0.104 62.770 63.100 -0.377 0.000 0.763 206 P CB 0.417 31.907 31.700 -0.350 0.000 0.807 207 V N 4.825 124.686 119.914 -0.088 0.000 2.525 207 V HA 0.277 4.396 4.120 -0.000 0.000 0.299 207 V C -0.116 175.979 176.094 0.001 0.000 1.034 207 V CA -0.639 61.658 62.300 -0.006 0.000 0.863 207 V CB 2.344 34.203 31.823 0.059 0.000 0.999 207 V HN 0.172 nan 8.190 nan 0.000 0.423 208 V N 5.523 125.444 119.914 0.012 0.000 2.417 208 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 208 V C -0.218 175.891 176.094 0.025 0.000 1.024 208 V CA -0.565 61.745 62.300 0.016 0.000 0.861 208 V CB 2.004 33.838 31.823 0.017 0.000 0.985 208 V HN 0.619 nan 8.190 nan 0.000 0.436 209 V N 5.865 125.796 119.914 0.027 0.000 2.370 209 V HA 0.460 4.579 4.120 -0.000 0.000 0.283 209 V C -0.237 175.887 176.094 0.050 0.000 1.023 209 V CA -0.542 61.777 62.300 0.033 0.000 0.857 209 V CB 1.850 33.690 31.823 0.029 0.000 0.985 209 V HN 0.602 nan 8.190 nan 0.000 0.443 210 V N 5.650 125.593 119.914 0.049 0.000 2.326 210 V HA 0.310 4.430 4.120 -0.000 0.000 0.281 210 V C -0.695 175.455 176.094 0.094 0.000 1.015 210 V CA -0.785 61.556 62.300 0.068 0.000 0.823 210 V CB 1.152 33.001 31.823 0.043 0.000 1.009 210 V HN 0.777 nan 8.190 nan 0.000 0.436 211 Y N 5.097 125.394 120.300 -0.004 0.000 2.336 211 Y HA 0.387 4.937 4.550 -0.001 0.000 0.335 211 Y C 0.995 176.898 175.900 0.005 0.000 1.046 211 Y CA -0.846 57.244 58.100 -0.017 0.000 1.198 211 Y CB 0.473 38.917 38.460 -0.027 0.000 1.182 211 Y HN 0.746 nan 8.280 nan 0.000 0.502 212 K N 3.783 123.853 120.400 -0.550 0.000 3.278 212 K HA -0.213 4.107 4.320 -0.000 0.000 0.270 212 K C -0.164 176.471 176.600 0.059 0.000 0.955 212 K CA 0.444 56.493 56.287 -0.396 0.000 0.723 212 K CB -1.449 30.565 32.500 -0.810 0.000 1.382 212 K HN 0.773 nan 8.250 nan 0.000 0.461 213 A N 1.232 124.102 122.820 0.084 0.000 2.540 213 A HA 0.245 4.564 4.320 -0.000 0.000 0.239 213 A C 1.512 179.193 177.584 0.162 0.000 1.061 213 A CA 1.096 53.197 52.037 0.107 0.000 0.758 213 A CB -0.063 18.976 19.000 0.065 0.000 0.991 213 A HN 1.202 nan 8.150 nan 0.000 0.502 214 T N -2.246 112.368 114.554 0.100 0.000 6.974 214 T HA -0.205 4.145 4.350 -0.000 0.000 0.287 214 T C -0.083 174.617 174.700 -0.001 0.000 2.146 214 T CA 1.803 63.916 62.100 0.021 0.000 3.451 214 T CB -2.699 66.136 68.868 -0.055 0.000 1.630 214 T HN 0.919 nan 8.240 nan 0.000 1.173 215 W N 1.435 122.709 121.300 -0.044 0.000 2.213 215 W HA 0.577 5.237 4.660 -0.001 0.000 0.356 215 W C -1.239 175.267 176.519 -0.022 0.000 1.273 215 W CA -1.356 55.964 57.345 -0.042 0.000 1.391 215 W CB 0.187 29.602 29.460 -0.076 0.000 1.187 215 W HN -0.099 nan 8.180 nan 0.000 0.649 216 P HA -0.166 nan 4.420 nan 0.000 0.218 216 P C 0.329 177.716 177.300 0.147 0.000 1.148 216 P CA 1.672 64.865 63.100 0.155 0.000 0.822 216 P CB 0.250 32.033 31.700 0.140 0.000 0.784 217 D N -0.644 119.854 120.400 0.164 0.000 2.370 217 D HA 0.011 4.651 4.640 -0.000 0.000 0.230 217 D C 0.453 176.843 176.300 0.150 0.000 1.143 217 D CA 0.037 54.117 54.000 0.134 0.000 0.834 217 D CB -0.540 40.329 40.800 0.115 0.000 0.944 217 D HN 0.355 nan 8.370 nan 0.000 0.504 218 E N 1.826 122.110 120.200 0.140 0.000 2.481 218 E HA -0.048 4.301 4.350 -0.000 0.000 0.263 218 E C -0.464 176.239 176.600 0.171 0.000 0.992 218 E CA 0.377 56.856 56.400 0.132 0.000 0.938 218 E CB 0.479 30.248 29.700 0.116 0.000 0.933 218 E HN 0.027 nan 8.360 nan 0.000 0.453 219 K N 4.538 125.073 120.400 0.225 0.000 2.427 219 K HA 0.475 4.794 4.320 -0.000 0.000 0.252 219 K C -0.722 175.955 176.600 0.129 0.000 0.931 219 K CA -0.665 55.720 56.287 0.163 0.000 0.793 219 K CB 1.603 34.181 32.500 0.130 0.000 1.211 219 K HN 0.400 nan 8.250 nan 0.000 0.426 220 I N 2.637 123.256 120.570 0.082 0.000 2.330 220 I HA 0.252 4.421 4.170 -0.000 0.000 0.289 220 I C -0.642 175.501 176.117 0.043 0.000 1.001 220 I CA -1.223 60.114 61.300 0.062 0.000 1.193 220 I CB 1.634 39.664 38.000 0.050 0.000 1.345 220 I HN 0.241 nan 8.210 nan 0.000 0.461 221 V N 7.116 127.052 119.914 0.037 0.000 2.417 221 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 221 V C 0.141 176.245 176.094 0.017 0.000 1.024 221 V CA -0.746 61.567 62.300 0.020 0.000 0.861 221 V CB 1.650 33.479 31.823 0.010 0.000 0.985 221 V HN 0.654 nan 8.190 nan 0.000 0.436 222 R N 2.729 123.236 120.500 0.013 0.000 2.294 222 R HA 0.739 5.078 4.340 -0.000 0.000 0.319 222 R C -0.158 176.144 176.300 0.003 0.000 0.984 222 R CA -0.253 55.852 56.100 0.008 0.000 0.861 222 R CB 1.941 32.247 30.300 0.010 0.000 1.104 222 R HN 0.802 nan 8.270 nan 0.000 0.451 223 T N 0.249 114.802 114.554 -0.002 0.000 2.630 223 T HA 0.448 4.797 4.350 -0.000 0.000 0.300 223 T C -1.057 173.635 174.700 -0.014 0.000 1.261 223 T CA -0.310 61.789 62.100 -0.002 0.000 1.060 223 T CB 1.526 70.396 68.868 0.005 0.000 1.670 223 T HN 0.702 nan 8.240 nan 0.000 0.473 224 T N -1.214 113.338 114.554 -0.004 0.000 2.838 224 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 224 T C 1.202 175.923 174.700 0.035 0.000 1.113 224 T CA -0.095 61.997 62.100 -0.013 0.000 1.008 224 T CB 0.871 69.730 68.868 -0.016 0.000 1.259 224 T HN 0.311 nan 8.240 nan 0.000 0.520 225 V N 1.740 121.695 119.914 0.070 0.000 2.278 225 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 225 V C 2.891 179.037 176.094 0.087 0.000 1.062 225 V CA 2.583 64.966 62.300 0.138 0.000 1.038 225 V CB -0.949 31.006 31.823 0.219 0.000 0.646 225 V HN 1.054 nan 8.190 nan 0.000 0.447 226 K N -0.135 120.306 120.400 0.068 0.000 2.147 226 K HA -0.215 4.104 4.320 -0.000 0.000 0.205 226 K C 0.964 177.582 176.600 0.030 0.000 1.049 226 K CA 2.117 58.433 56.287 0.048 0.000 0.936 226 K CB -0.232 32.297 32.500 0.049 0.000 0.722 226 K HN 0.444 nan 8.250 nan 0.000 0.446 227 D N 0.749 121.164 120.400 0.025 0.000 2.395 227 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 227 D C 1.441 177.747 176.300 0.009 0.000 1.110 227 D CA -0.125 53.883 54.000 0.014 0.000 0.835 227 D CB 0.411 41.218 40.800 0.011 0.000 0.965 227 D HN 0.100 nan 8.370 nan 0.000 0.505 228 L N 1.614 122.847 121.223 0.016 0.000 1.944 228 L HA -0.196 4.143 4.340 -0.000 0.000 0.218 228 L C 1.726 178.591 176.870 -0.007 0.000 1.075 228 L CA 2.087 56.934 54.840 0.012 0.000 0.767 228 L CB -0.709 41.367 42.059 0.029 0.000 0.890 228 L HN -0.116 nan 8.230 nan 0.000 0.434 229 D N -1.167 119.224 120.400 -0.016 0.000 2.133 229 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 229 D C 1.668 177.953 176.300 -0.025 0.000 0.997 229 D CA 1.551 55.535 54.000 -0.027 0.000 0.840 229 D CB -0.000 40.782 40.800 -0.031 0.000 0.947 229 D HN 0.493 nan 8.370 nan 0.000 0.452 230 D N -0.328 120.061 120.400 -0.018 0.000 2.117 230 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 230 D C 1.999 178.285 176.300 -0.023 0.000 0.982 230 D CA 1.198 55.186 54.000 -0.019 0.000 0.828 230 D CB -0.508 40.284 40.800 -0.012 0.000 0.967 230 D HN 0.308 nan 8.370 nan 0.000 0.464 231 A N 1.063 123.872 122.820 -0.018 0.000 1.930 231 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 231 A C 2.174 179.737 177.584 -0.036 0.000 1.175 231 A CA 1.166 53.190 52.037 -0.021 0.000 0.627 231 A CB -0.369 18.625 19.000 -0.011 0.000 0.815 231 A HN 0.063 nan 8.150 nan 0.000 0.443 232 M N -0.195 119.383 119.600 -0.037 0.000 2.065 232 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 232 M C 2.244 178.500 176.300 -0.073 0.000 1.069 232 M CA 1.672 56.938 55.300 -0.056 0.000 1.110 232 M CB -1.270 31.301 32.600 -0.049 0.000 1.328 232 M HN 0.434 nan 8.290 nan 0.000 0.405 233 R N -0.831 119.635 120.500 -0.058 0.000 2.066 233 R HA -0.073 4.266 4.340 -0.000 0.000 0.232 233 R C 2.255 178.519 176.300 -0.060 0.000 1.131 233 R CA 1.744 57.809 56.100 -0.059 0.000 0.955 233 R CB -0.958 29.315 30.300 -0.045 0.000 0.851 233 R HN 0.360 nan 8.270 nan 0.000 0.432 234 T N 1.363 115.888 114.554 -0.050 0.000 2.759 234 T HA -0.070 4.279 4.350 -0.000 0.000 0.269 234 T C 1.412 176.077 174.700 -0.058 0.000 1.042 234 T CA 1.177 63.250 62.100 -0.045 0.000 1.140 234 T CB -0.163 68.685 68.868 -0.033 0.000 0.864 234 T HN 0.288 nan 8.240 nan 0.000 0.455 235 N N 0.202 118.857 118.700 -0.075 0.000 2.336 235 N HA 0.106 4.845 4.740 -0.000 0.000 0.189 235 N C 1.205 176.622 175.510 -0.154 0.000 1.113 235 N CA 0.531 53.522 53.050 -0.099 0.000 0.858 235 N CB 0.470 38.901 38.487 -0.093 0.000 0.970 235 N HN 0.500 nan 8.380 nan 0.000 0.471 236 G N 1.679 110.392 108.800 -0.145 0.000 2.249 236 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 236 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 236 G C -0.043 174.683 174.900 -0.289 0.000 1.036 236 G CA -0.055 44.938 45.100 -0.177 0.000 0.824 236 G HN 0.329 nan 8.290 nan 0.000 0.504 237 I N -0.273 120.125 120.570 -0.288 0.000 2.297 237 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 237 I C 1.354 177.359 176.117 -0.186 0.000 1.033 237 I CA -0.526 60.532 61.300 -0.402 0.000 1.253 237 I CB 1.131 38.941 38.000 -0.316 0.000 1.396 237 I HN 0.122 nan 8.210 nan 0.000 0.476 238 R N 5.691 126.114 120.500 -0.129 0.000 2.531 238 R HA 0.240 4.579 4.340 -0.000 0.000 0.316 238 R C -0.360 175.944 176.300 0.007 0.000 0.955 238 R CA -0.228 55.842 56.100 -0.050 0.000 1.120 238 R CB 0.591 30.858 30.300 -0.055 0.000 1.361 238 R HN 0.590 nan 8.270 nan 0.000 0.534 239 K N -1.153 119.297 120.400 0.083 0.000 2.617 239 K HA 0.218 4.538 4.320 -0.000 0.000 0.293 239 K C -0.780 175.915 176.600 0.158 0.000 1.034 239 K CA -0.961 55.379 56.287 0.089 0.000 0.884 239 K CB 0.950 33.482 32.500 0.054 0.000 1.541 239 K HN -0.163 nan 8.250 nan 0.000 0.409 240 Q N -0.807 119.013 119.800 0.034 0.000 2.434 240 Q HA -0.249 4.091 4.340 -0.000 0.000 0.299 240 Q C -1.107 174.875 176.000 -0.030 0.000 1.286 240 Q CA 0.894 56.666 55.803 -0.051 0.000 0.872 240 Q CB -1.450 27.153 28.738 -0.225 0.000 1.193 240 Q HN 0.595 nan 8.270 nan 0.000 0.466 241 A N 0.491 123.334 122.820 0.038 0.000 2.355 241 A HA 0.802 5.122 4.320 -0.000 0.000 0.324 241 A C -0.669 176.891 177.584 -0.040 0.000 1.117 241 A CA -0.645 51.424 52.037 0.053 0.000 0.785 241 A CB 1.423 20.488 19.000 0.108 0.000 1.254 241 A HN 0.245 nan 8.150 nan 0.000 0.453 242 M N 2.864 122.428 119.600 -0.061 0.000 2.181 242 M HA 0.565 5.044 4.480 -0.000 0.000 0.323 242 M C -1.677 174.576 176.300 -0.077 0.000 1.004 242 M CA -1.002 54.206 55.300 -0.154 0.000 0.941 242 M CB 0.350 32.830 32.600 -0.199 0.000 1.579 242 M HN 0.479 nan 8.290 nan 0.000 0.427 243 I N 6.835 127.367 120.570 -0.063 0.000 2.307 243 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 243 I C -1.000 175.136 176.117 0.032 0.000 1.021 243 I CA -0.514 60.789 61.300 0.005 0.000 1.224 243 I CB 0.607 38.627 38.000 0.032 0.000 1.376 243 I HN 0.593 nan 8.210 nan 0.000 0.470 244 L N 6.677 127.925 121.223 0.040 0.000 2.280 244 L HA 0.711 5.050 4.340 -0.000 0.000 0.287 244 L C 0.147 177.059 176.870 0.071 0.000 1.023 244 L CA -0.434 54.441 54.840 0.057 0.000 0.819 244 L CB 1.373 43.455 42.059 0.038 0.000 1.212 244 L HN 0.641 nan 8.230 nan 0.000 0.420 245 A N 2.848 125.734 122.820 0.110 0.000 2.331 245 A HA 0.982 5.302 4.320 -0.000 0.000 0.320 245 A C 0.061 177.652 177.584 0.011 0.000 1.138 245 A CA -0.102 51.992 52.037 0.095 0.000 0.790 245 A CB 1.621 20.730 19.000 0.181 0.000 1.206 245 A HN 0.843 nan 8.150 nan 0.000 0.470 246 G N -0.060 108.624 108.800 -0.194 0.000 2.350 246 G HA2 0.198 4.157 3.960 -0.000 0.000 0.304 246 G HA3 0.198 4.157 3.960 -0.000 0.000 0.304 246 G C -0.303 174.338 174.900 -0.430 0.000 1.421 246 G CA -0.575 44.295 45.100 -0.383 0.000 0.934 246 G HN 0.749 nan 8.290 nan 0.000 0.632 247 W N 0.517 121.688 121.300 -0.214 0.000 2.468 247 W HA 0.193 4.853 4.660 -0.000 0.000 0.262 247 W C 2.594 179.067 176.519 -0.078 0.000 1.241 247 W CA 1.302 58.564 57.345 -0.138 0.000 1.232 247 W CB 0.087 29.453 29.460 -0.156 0.000 1.124 247 W HN 0.807 nan 8.180 nan 0.000 0.597 248 A N -0.254 122.612 122.820 0.078 0.000 2.172 248 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 248 A C 1.716 179.326 177.584 0.043 0.000 1.154 248 A CA 0.827 52.904 52.037 0.067 0.000 0.701 248 A CB -0.574 18.459 19.000 0.054 0.000 0.789 248 A HN 0.324 nan 8.150 nan 0.000 0.465 249 L N -0.168 121.054 121.223 -0.001 0.000 2.592 249 L HA 0.063 4.402 4.340 -0.000 0.000 0.227 249 L C 0.125 176.992 176.870 -0.005 0.000 1.127 249 L CA -0.195 54.639 54.840 -0.009 0.000 0.884 249 L CB -0.317 41.720 42.059 -0.036 0.000 1.065 249 L HN 0.245 nan 8.230 nan 0.000 0.457 250 D N 2.463 122.887 120.400 0.039 0.000 2.434 250 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 250 D C -1.761 174.582 176.300 0.071 0.000 1.185 250 D CA -0.745 53.308 54.000 0.088 0.000 0.886 250 D CB 1.099 42.042 40.800 0.239 0.000 1.148 250 D HN 0.073 nan 8.370 nan 0.000 0.483 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.127 63.100 0.045 0.000 0.800 251 P CB 0.000 31.720 31.700 0.033 0.000 0.726