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 1to0_1_D DATA FIRST_RESID 2 DATA SEQUENCE NINIVTIGKL KEKYLKQGIE EYTKRLSAYA KIDIIELPDX XXXXXLSDQD DATA SEQUENCE XKIIKDKEGD RILSKISPDA HVIALAIEGK XKTSEELADT IDKLATYGKS DATA SEQUENCE KVTFVIGGSL GLSDTVXKRA DEKLSFSKXT FPHQLXRLIL VEQIYRAFRI DATA SEQUENCE NRGEPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.577 175.510 0.112 0.000 1.280 2 N CA 0.000 53.106 53.050 0.093 0.000 0.885 2 N CB 0.000 38.528 38.487 0.069 0.000 1.341 3 I N 1.106 121.761 120.570 0.141 0.000 2.339 3 I HA 0.347 4.518 4.170 0.002 0.000 0.290 3 I C 0.149 176.364 176.117 0.163 0.000 0.994 3 I CA -0.432 60.979 61.300 0.185 0.000 1.191 3 I CB 1.304 39.479 38.000 0.293 0.000 1.343 3 I HN 0.114 nan 8.210 nan 0.000 0.458 4 N N 6.572 125.362 118.700 0.150 0.000 2.417 4 N HA 0.644 5.385 4.740 0.002 0.000 0.300 4 N C -1.033 174.586 175.510 0.181 0.000 1.102 4 N CA -0.749 52.378 53.050 0.129 0.000 0.886 4 N CB 2.396 40.933 38.487 0.083 0.000 1.203 4 N HN 0.429 nan 8.380 nan 0.000 0.496 5 I N 2.404 123.065 120.570 0.153 0.000 2.466 5 I HA 0.201 4.372 4.170 0.002 0.000 0.279 5 I C -0.728 175.453 176.117 0.107 0.000 1.033 5 I CA -0.722 60.678 61.300 0.167 0.000 1.123 5 I CB 1.684 39.771 38.000 0.145 0.000 1.237 5 I HN 0.154 nan 8.210 nan 0.000 0.460 6 V N 5.504 125.475 119.914 0.095 0.000 2.368 6 V HA 0.353 4.474 4.120 0.002 0.000 0.266 6 V C 0.612 176.738 176.094 0.054 0.000 1.045 6 V CA -0.162 62.174 62.300 0.060 0.000 0.899 6 V CB 0.907 32.755 31.823 0.042 0.000 1.006 6 V HN 0.843 nan 8.190 nan 0.000 0.470 7 T N 3.375 117.958 114.554 0.048 0.000 2.910 7 T HA 0.754 5.105 4.350 0.002 0.000 0.287 7 T C -0.564 174.152 174.700 0.026 0.000 1.050 7 T CA -0.891 61.237 62.100 0.047 0.000 1.011 7 T CB 2.033 70.947 68.868 0.076 0.000 1.195 7 T HN 0.166 nan 8.240 nan 0.000 0.540 8 I N 0.781 121.354 120.570 0.004 0.000 2.577 8 I HA 0.658 4.829 4.170 0.002 0.000 0.305 8 I C 1.213 177.334 176.117 0.006 0.000 0.986 8 I CA 0.073 61.346 61.300 -0.045 0.000 1.189 8 I CB 0.379 38.284 38.000 -0.159 0.000 1.355 8 I HN 1.333 nan 8.210 nan 0.000 0.476 9 G N 4.984 113.792 108.800 0.013 0.000 2.778 9 G HA2 -0.215 3.746 3.960 0.002 0.000 0.686 9 G HA3 -0.215 3.746 3.960 0.002 0.000 0.686 9 G C -0.486 174.462 174.900 0.080 0.000 1.309 9 G CA -0.793 44.350 45.100 0.072 0.000 0.904 9 G HN 0.687 nan 8.290 nan 0.000 0.593 10 K N 2.045 122.478 120.400 0.055 0.000 2.315 10 K HA 0.342 4.663 4.320 0.002 0.000 0.291 10 K C 0.941 177.559 176.600 0.029 0.000 1.074 10 K CA -0.813 55.495 56.287 0.035 0.000 0.936 10 K CB 0.829 33.343 32.500 0.023 0.000 1.049 10 K HN 0.618 nan 8.250 nan 0.000 0.471 11 L N 3.399 124.632 121.223 0.017 0.000 4.090 11 L HA -0.289 4.052 4.340 0.002 0.000 0.501 11 L C 1.565 178.408 176.870 -0.045 0.000 1.106 11 L CA 1.126 55.952 54.840 -0.022 0.000 0.621 11 L CB -0.257 41.779 42.059 -0.039 0.000 0.862 11 L HN 0.769 nan 8.230 nan 0.000 0.953 12 K N 2.883 123.232 120.400 -0.084 0.000 1.974 12 K HA -0.201 4.120 4.320 0.002 0.000 0.231 12 K C 0.345 176.901 176.600 -0.074 0.000 1.035 12 K CA 2.227 58.462 56.287 -0.086 0.000 1.044 12 K CB 0.116 32.529 32.500 -0.144 0.000 0.738 12 K HN 0.788 nan 8.250 nan 0.000 0.447 13 E N -2.630 117.486 120.200 -0.140 0.000 2.437 13 E HA 0.167 4.518 4.350 0.002 0.000 0.280 13 E C -0.278 176.253 176.600 -0.115 0.000 1.044 13 E CA -0.513 55.843 56.400 -0.073 0.000 0.826 13 E CB 1.364 31.086 29.700 0.036 0.000 1.358 13 E HN 0.213 nan 8.360 nan 0.000 0.459 14 K N 0.119 120.515 120.400 -0.007 0.000 2.450 14 K HA -0.386 3.935 4.320 0.002 0.000 0.211 14 K C 1.942 178.563 176.600 0.035 0.000 0.957 14 K CA 2.752 59.054 56.287 0.025 0.000 0.914 14 K CB -0.912 31.632 32.500 0.074 0.000 1.105 14 K HN 0.600 nan 8.250 nan 0.000 0.505 15 Y N 0.109 120.401 120.300 -0.014 0.000 2.133 15 Y HA -0.059 4.492 4.550 0.002 0.000 0.287 15 Y C 2.063 177.955 175.900 -0.013 0.000 1.134 15 Y CA 0.869 58.960 58.100 -0.016 0.000 1.133 15 Y CB -0.893 37.557 38.460 -0.017 0.000 0.987 15 Y HN -0.063 nan 8.280 nan 0.000 0.502 16 L N 0.520 121.292 121.223 -0.752 0.000 2.042 16 L HA -0.197 4.144 4.340 0.002 0.000 0.210 16 L C 2.800 179.551 176.870 -0.198 0.000 1.076 16 L CA 2.033 56.595 54.840 -0.462 0.000 0.749 16 L CB -0.582 41.118 42.059 -0.598 0.000 0.893 16 L HN 0.277 nan 8.230 nan 0.000 0.432 17 K N 0.094 120.385 120.400 -0.181 0.000 2.032 17 K HA -0.285 4.036 4.320 0.002 0.000 0.209 17 K C 2.203 178.772 176.600 -0.051 0.000 1.048 17 K CA 1.773 58.007 56.287 -0.089 0.000 0.927 17 K CB -0.097 32.360 32.500 -0.072 0.000 0.712 17 K HN 0.239 nan 8.250 nan 0.000 0.441 18 Q N -0.540 119.235 119.800 -0.042 0.000 2.226 18 Q HA -0.131 4.210 4.340 0.002 0.000 0.204 18 Q C 1.795 177.771 176.000 -0.039 0.000 0.975 18 Q CA 1.681 57.466 55.803 -0.031 0.000 0.866 18 Q CB -0.156 28.574 28.738 -0.013 0.000 0.915 18 Q HN 0.483 nan 8.270 nan 0.000 0.440 19 G N 0.914 109.701 108.800 -0.022 0.000 2.404 19 G HA2 -0.198 3.763 3.960 0.002 0.000 0.214 19 G HA3 -0.198 3.763 3.960 0.002 0.000 0.214 19 G C 1.363 176.294 174.900 0.051 0.000 1.189 19 G CA 0.841 45.941 45.100 0.000 0.000 0.789 19 G HN 0.358 nan 8.290 nan 0.000 0.533 20 I N 0.667 121.272 120.570 0.058 0.000 2.142 20 I HA -0.148 4.023 4.170 0.002 0.000 0.240 20 I C 2.659 178.811 176.117 0.057 0.000 1.078 20 I CA 1.301 62.654 61.300 0.089 0.000 1.343 20 I CB -0.407 37.616 38.000 0.038 0.000 1.046 20 I HN 0.203 nan 8.210 nan 0.000 0.405 21 E N 0.379 120.584 120.200 0.009 0.000 2.267 21 E HA -0.284 4.067 4.350 0.002 0.000 0.197 21 E C 1.939 178.518 176.600 -0.035 0.000 0.998 21 E CA 1.215 57.609 56.400 -0.009 0.000 0.830 21 E CB -0.037 29.650 29.700 -0.022 0.000 0.751 21 E HN 0.410 nan 8.360 nan 0.000 0.491 22 E N -0.091 120.065 120.200 -0.073 0.000 2.051 22 E HA -0.135 4.216 4.350 0.002 0.000 0.189 22 E C 1.379 177.850 176.600 -0.215 0.000 0.979 22 E CA 1.040 57.334 56.400 -0.177 0.000 0.803 22 E CB -0.144 29.388 29.700 -0.279 0.000 0.761 22 E HN 0.258 nan 8.360 nan 0.000 0.451 23 Y N 0.490 120.723 120.300 -0.111 0.000 2.314 23 Y HA -0.061 4.490 4.550 0.001 0.000 0.293 23 Y C 2.404 178.283 175.900 -0.035 0.000 1.129 23 Y CA 1.613 59.631 58.100 -0.136 0.000 1.201 23 Y CB -0.581 37.814 38.460 -0.108 0.000 0.999 23 Y HN 0.064 nan 8.280 nan 0.000 0.541 24 T N 0.783 115.417 114.554 0.132 0.000 2.635 24 T HA -0.271 4.080 4.350 0.002 0.000 0.267 24 T C 1.879 176.608 174.700 0.049 0.000 1.040 24 T CA 2.214 64.366 62.100 0.087 0.000 1.156 24 T CB -0.313 68.585 68.868 0.050 0.000 0.863 24 T HN 0.488 nan 8.240 nan 0.000 0.430 25 K N 0.906 121.311 120.400 0.007 0.000 2.097 25 K HA -0.018 4.303 4.320 0.002 0.000 0.205 25 K C 2.267 178.853 176.600 -0.023 0.000 1.050 25 K CA 0.877 57.150 56.287 -0.023 0.000 0.938 25 K CB -0.144 32.329 32.500 -0.044 0.000 0.718 25 K HN 0.108 nan 8.250 nan 0.000 0.442 26 R N 0.824 121.328 120.500 0.007 0.000 2.189 26 R HA 0.034 4.375 4.340 0.002 0.000 0.223 26 R C 2.120 178.540 176.300 0.200 0.000 1.092 26 R CA 0.791 56.940 56.100 0.082 0.000 0.989 26 R CB -0.399 29.904 30.300 0.006 0.000 0.876 26 R HN 0.351 nan 8.270 nan 0.000 0.457 27 L N 0.694 122.027 121.223 0.183 0.000 2.463 27 L HA -0.020 4.321 4.340 0.002 0.000 0.219 27 L C 2.159 178.971 176.870 -0.096 0.000 1.088 27 L CA 0.470 55.386 54.840 0.125 0.000 0.849 27 L CB -0.088 42.081 42.059 0.183 0.000 1.012 27 L HN 0.168 nan 8.230 nan 0.000 0.468 28 S N 0.104 115.752 115.700 -0.087 0.000 2.442 28 S HA -0.158 4.313 4.470 0.002 0.000 0.236 28 S C 1.994 176.483 174.600 -0.185 0.000 1.007 28 S CA 0.830 58.964 58.200 -0.109 0.000 0.965 28 S CB -0.343 62.816 63.200 -0.068 0.000 0.773 28 S HN 0.343 nan 8.310 nan 0.000 0.504 29 A N -0.108 122.518 122.820 -0.324 0.000 2.125 29 A HA 0.106 4.427 4.320 0.002 0.000 0.219 29 A C 1.560 178.839 177.584 -0.509 0.000 1.156 29 A CA 1.123 52.881 52.037 -0.465 0.000 0.671 29 A CB -0.548 18.050 19.000 -0.670 0.000 0.794 29 A HN 0.686 nan 8.150 nan 0.000 0.459 30 Y N -1.660 118.544 120.300 -0.159 0.000 2.624 30 Y HA 0.600 5.150 4.550 0.001 0.000 0.260 30 Y C 1.369 177.132 175.900 -0.229 0.000 1.090 30 Y CA -0.284 57.689 58.100 -0.211 0.000 1.347 30 Y CB -0.554 37.664 38.460 -0.403 0.000 1.349 30 Y HN 0.227 nan 8.280 nan 0.000 0.502 31 A N 0.357 123.053 122.820 -0.208 0.000 2.387 31 A HA 0.699 5.019 4.320 0.002 0.000 0.298 31 A C -1.012 176.525 177.584 -0.078 0.000 1.165 31 A CA -0.882 51.075 52.037 -0.133 0.000 0.814 31 A CB 1.045 19.942 19.000 -0.173 0.000 1.357 31 A HN 0.188 nan 8.150 nan 0.000 0.443 32 K N 1.313 121.706 120.400 -0.011 0.000 2.334 32 K HA 0.490 4.811 4.320 0.002 0.000 0.265 32 K C -0.864 175.759 176.600 0.038 0.000 1.039 32 K CA 0.066 56.358 56.287 0.007 0.000 0.920 32 K CB 1.011 33.522 32.500 0.018 0.000 1.160 32 K HN 0.626 nan 8.250 nan 0.000 0.451 33 I N -1.232 119.362 120.570 0.041 0.000 2.460 33 I HA 0.492 4.663 4.170 0.002 0.000 0.298 33 I C -0.820 175.336 176.117 0.065 0.000 0.989 33 I CA -0.649 60.697 61.300 0.076 0.000 1.173 33 I CB 1.672 39.731 38.000 0.099 0.000 1.338 33 I HN 0.307 nan 8.210 nan 0.000 0.456 34 D N 6.671 127.116 120.400 0.075 0.000 2.502 34 D HA 0.406 5.047 4.640 0.002 0.000 0.249 34 D C -0.585 175.755 176.300 0.068 0.000 1.092 34 D CA -0.197 53.839 54.000 0.060 0.000 0.839 34 D CB 2.948 43.778 40.800 0.051 0.000 1.264 34 D HN 0.376 nan 8.370 nan 0.000 0.511 35 I N 3.688 124.292 120.570 0.056 0.000 2.287 35 I HA 0.181 4.352 4.170 0.002 0.000 0.290 35 I C 0.268 176.413 176.117 0.046 0.000 1.069 35 I CA -0.486 60.848 61.300 0.056 0.000 1.237 35 I CB 0.384 38.411 38.000 0.046 0.000 1.418 35 I HN 0.172 nan 8.210 nan 0.000 0.481 36 I N 6.304 126.904 120.570 0.049 0.000 2.308 36 I HA 0.173 4.344 4.170 0.002 0.000 0.293 36 I C 0.758 176.896 176.117 0.035 0.000 1.078 36 I CA -0.169 61.154 61.300 0.038 0.000 1.292 36 I CB -0.263 37.759 38.000 0.038 0.000 1.423 36 I HN 0.460 nan 8.210 nan 0.000 0.493 37 E N 6.984 127.202 120.200 0.030 0.000 2.115 37 E HA 0.442 4.793 4.350 0.002 0.000 0.282 37 E C -0.686 175.926 176.600 0.021 0.000 0.987 37 E CA -0.521 55.897 56.400 0.029 0.000 0.797 37 E CB 1.677 31.394 29.700 0.028 0.000 1.086 37 E HN 0.462 nan 8.360 nan 0.000 0.397 38 L N 5.452 126.685 121.223 0.017 0.000 2.325 38 L HA 0.387 4.728 4.340 0.002 0.000 0.279 38 L C -1.970 174.902 176.870 0.004 0.000 1.054 38 L CA -2.258 52.586 54.840 0.007 0.000 0.804 38 L CB 1.048 43.107 42.059 0.000 0.000 1.200 38 L HN 0.301 nan 8.230 nan 0.000 0.436 39 P HA 0.077 nan 4.420 nan 0.000 0.276 39 P C -1.518 175.778 177.300 -0.006 0.000 1.230 39 P CA -0.282 62.819 63.100 0.003 0.000 0.776 39 P CB 0.976 32.678 31.700 0.003 0.000 0.888 48 S N -0.108 115.593 115.700 0.002 0.000 2.634 48 S HA 0.053 4.524 4.470 0.002 0.000 0.254 48 S C 0.524 175.124 174.600 -0.000 0.000 1.299 48 S CA 0.763 58.964 58.200 0.001 0.000 0.974 48 S CB 0.307 63.507 63.200 0.000 0.000 1.001 48 S HN 0.510 nan 8.310 nan 0.000 0.584 49 D N -1.242 119.157 120.400 -0.001 0.000 2.995 49 D HA 0.075 4.716 4.640 0.002 0.000 0.289 49 D C 1.520 177.818 176.300 -0.004 0.000 1.116 49 D CA 0.210 54.208 54.000 -0.002 0.000 0.994 49 D CB -0.141 40.658 40.800 -0.002 0.000 1.209 49 D HN 0.430 nan 8.370 nan 0.000 0.458 50 Q N 1.217 121.015 119.800 -0.003 0.000 2.369 50 Q HA 0.016 4.357 4.340 0.002 0.000 0.206 50 Q C 0.130 176.127 176.000 -0.005 0.000 0.963 50 Q CA 0.639 56.439 55.803 -0.004 0.000 0.894 50 Q CB 0.011 28.747 28.738 -0.003 0.000 0.965 50 Q HN 0.470 nan 8.270 nan 0.000 0.475 54 I N 1.796 122.360 120.570 -0.010 0.000 2.163 54 I HA -0.211 3.960 4.170 0.002 0.000 0.240 54 I C 2.069 178.179 176.117 -0.011 0.000 1.081 54 I CA 1.476 62.771 61.300 -0.009 0.000 1.353 54 I CB -0.144 37.852 38.000 -0.007 0.000 1.054 54 I HN 0.159 nan 8.210 nan 0.000 0.407 55 I N 0.691 121.254 120.570 -0.012 0.000 2.454 55 I HA -0.288 3.883 4.170 0.002 0.000 0.254 55 I C 2.563 178.668 176.117 -0.020 0.000 1.156 55 I CA 1.190 62.480 61.300 -0.015 0.000 1.433 55 I CB -0.434 37.557 38.000 -0.016 0.000 1.082 55 I HN 0.228 nan 8.210 nan 0.000 0.432 56 K N 1.290 121.678 120.400 -0.020 0.000 2.002 56 K HA -0.214 4.107 4.320 0.002 0.000 0.209 56 K C 1.578 178.165 176.600 -0.021 0.000 1.048 56 K CA 2.038 58.311 56.287 -0.023 0.000 0.930 56 K CB -0.027 32.461 32.500 -0.020 0.000 0.714 56 K HN 0.155 nan 8.250 nan 0.000 0.438 57 D N 0.688 121.078 120.400 -0.017 0.000 2.219 57 D HA -0.122 4.519 4.640 0.002 0.000 0.205 57 D C 1.783 178.074 176.300 -0.015 0.000 0.970 57 D CA 0.725 54.716 54.000 -0.016 0.000 0.851 57 D CB 0.061 40.853 40.800 -0.013 0.000 0.943 57 D HN 0.123 nan 8.370 nan 0.000 0.488 58 K N 0.889 121.280 120.400 -0.015 0.000 1.985 58 K HA -0.100 4.221 4.320 0.002 0.000 0.210 58 K C 1.973 178.563 176.600 -0.017 0.000 1.047 58 K CA 0.984 57.262 56.287 -0.014 0.000 0.932 58 K CB -0.261 32.230 32.500 -0.013 0.000 0.716 58 K HN 0.284 nan 8.250 nan 0.000 0.439 59 E N -0.557 119.629 120.200 -0.022 0.000 2.118 59 E HA -0.153 4.198 4.350 0.002 0.000 0.195 59 E C 2.018 178.604 176.600 -0.023 0.000 0.992 59 E CA 1.060 57.444 56.400 -0.027 0.000 0.804 59 E CB -0.248 29.428 29.700 -0.040 0.000 0.741 59 E HN 0.433 nan 8.360 nan 0.000 0.458 60 G N 2.033 110.819 108.800 -0.022 0.000 2.480 60 G HA2 -0.302 3.659 3.960 0.002 0.000 0.216 60 G HA3 -0.302 3.659 3.960 0.002 0.000 0.216 60 G C 1.196 176.086 174.900 -0.016 0.000 1.200 60 G CA 1.160 46.248 45.100 -0.020 0.000 0.782 60 G HN 0.136 nan 8.290 nan 0.000 0.554 61 D N 0.205 120.597 120.400 -0.014 0.000 2.182 61 D HA -0.081 4.560 4.640 0.002 0.000 0.201 61 D C 2.546 178.841 176.300 -0.010 0.000 0.986 61 D CA 0.707 54.700 54.000 -0.011 0.000 0.847 61 D CB -0.150 40.645 40.800 -0.010 0.000 0.942 61 D HN 0.115 nan 8.370 nan 0.000 0.467 62 R N 0.458 120.951 120.500 -0.010 0.000 2.120 62 R HA -0.000 4.340 4.340 0.002 0.000 0.234 62 R C 2.270 178.566 176.300 -0.007 0.000 1.123 62 R CA 0.580 56.675 56.100 -0.008 0.000 0.975 62 R CB -0.362 29.931 30.300 -0.011 0.000 0.866 62 R HN 0.225 nan 8.270 nan 0.000 0.446 63 I N -0.448 120.117 120.570 -0.009 0.000 2.233 63 I HA -0.228 3.943 4.170 0.002 0.000 0.243 63 I C 1.821 177.935 176.117 -0.006 0.000 1.093 63 I CA 0.949 62.245 61.300 -0.007 0.000 1.380 63 I CB -0.189 37.804 38.000 -0.011 0.000 1.067 63 I HN 0.112 nan 8.210 nan 0.000 0.413 64 L N 0.584 121.801 121.223 -0.010 0.000 2.191 64 L HA -0.184 4.157 4.340 0.002 0.000 0.212 64 L C 2.541 179.407 176.870 -0.006 0.000 1.103 64 L CA 1.436 56.269 54.840 -0.010 0.000 0.769 64 L CB -0.645 41.407 42.059 -0.012 0.000 0.908 64 L HN 0.376 nan 8.230 nan 0.000 0.438 65 S N -1.023 114.674 115.700 -0.004 0.000 2.595 65 S HA -0.055 4.416 4.470 0.002 0.000 0.235 65 S C 1.323 175.924 174.600 0.001 0.000 0.974 65 S CA 0.496 58.695 58.200 -0.002 0.000 0.942 65 S CB -0.061 63.138 63.200 -0.001 0.000 0.766 65 S HN 0.294 nan 8.310 nan 0.000 0.536 66 K N 0.672 121.073 120.400 0.002 0.000 2.501 66 K HA 0.441 4.762 4.320 0.002 0.000 0.204 66 K C -0.500 176.104 176.600 0.006 0.000 1.067 66 K CA -0.064 56.227 56.287 0.007 0.000 1.060 66 K CB 0.658 33.165 32.500 0.011 0.000 0.873 66 K HN 0.459 nan 8.250 nan 0.000 0.540 67 I N 1.912 122.482 120.570 0.000 0.000 2.382 67 I HA 0.154 4.325 4.170 0.002 0.000 0.285 67 I C 0.096 176.211 176.117 -0.004 0.000 1.007 67 I CA -0.445 60.852 61.300 -0.004 0.000 1.142 67 I CB 1.672 39.663 38.000 -0.014 0.000 1.289 67 I HN -0.129 nan 8.210 nan 0.000 0.453 68 S N 7.262 122.962 115.700 0.000 0.000 2.580 68 S HA 0.112 4.583 4.470 0.002 0.000 0.266 68 S C -1.700 172.899 174.600 -0.002 0.000 1.354 68 S CA -0.697 57.505 58.200 0.002 0.000 1.008 68 S CB 0.436 63.642 63.200 0.009 0.000 0.898 68 S HN 0.478 nan 8.310 nan 0.000 0.555 69 P HA 0.025 nan 4.420 nan 0.000 0.222 69 P C 0.588 177.891 177.300 0.005 0.000 1.157 69 P CA 0.546 63.645 63.100 -0.002 0.000 0.816 69 P CB -0.001 31.699 31.700 0.000 0.000 0.813 70 D N -0.544 119.864 120.400 0.012 0.000 2.344 70 D HA 0.114 4.755 4.640 0.002 0.000 0.242 70 D C 0.151 176.470 176.300 0.031 0.000 1.159 70 D CA -0.170 53.844 54.000 0.023 0.000 0.859 70 D CB -0.211 40.603 40.800 0.023 0.000 0.925 70 D HN -0.009 nan 8.370 nan 0.000 0.510 71 A N 0.468 123.300 122.820 0.020 0.000 2.324 71 A HA 0.325 4.646 4.320 0.002 0.000 0.330 71 A C -0.646 176.951 177.584 0.021 0.000 1.165 71 A CA -0.719 51.331 52.037 0.022 0.000 0.813 71 A CB 0.961 19.961 19.000 0.001 0.000 1.197 71 A HN 0.403 nan 8.150 nan 0.000 0.484 72 H N 2.445 121.481 119.070 -0.058 0.000 2.640 72 H HA 0.442 4.999 4.556 0.003 0.000 0.297 72 H C -1.209 174.042 175.328 -0.129 0.000 1.073 72 H CA -0.057 55.942 56.048 -0.082 0.000 1.305 72 H CB 0.868 30.575 29.762 -0.091 0.000 1.404 72 H HN 0.320 nan 8.280 nan 0.000 0.459 73 V N 8.343 128.021 119.914 -0.394 0.000 2.383 73 V HA 0.216 4.337 4.120 0.002 0.000 0.275 73 V C 0.558 176.469 176.094 -0.306 0.000 1.036 73 V CA -0.508 61.627 62.300 -0.274 0.000 0.889 73 V CB 1.115 32.834 31.823 -0.174 0.000 0.985 73 V HN 0.614 nan 8.190 nan 0.000 0.459 74 I N 4.650 125.076 120.570 -0.240 0.000 2.354 74 I HA 0.596 4.767 4.170 0.002 0.000 0.286 74 I C 0.448 176.566 176.117 0.001 0.000 1.007 74 I CA -0.367 60.855 61.300 -0.130 0.000 1.167 74 I CB 1.514 39.404 38.000 -0.183 0.000 1.320 74 I HN 0.659 nan 8.210 nan 0.000 0.458 75 A N 7.758 130.574 122.820 -0.008 0.000 2.301 75 A HA 0.665 4.986 4.320 0.002 0.000 0.298 75 A C -0.365 177.219 177.584 -0.001 0.000 1.185 75 A CA -0.485 51.554 52.037 0.004 0.000 0.830 75 A CB 0.553 19.539 19.000 -0.023 0.000 1.112 75 A HN 0.716 nan 8.150 nan 0.000 0.508 76 L N 2.209 123.417 121.223 -0.026 0.000 2.313 76 L HA 0.523 4.864 4.340 0.002 0.000 0.282 76 L C 0.457 177.276 176.870 -0.085 0.000 1.092 76 L CA 0.010 54.781 54.840 -0.115 0.000 0.831 76 L CB 1.034 42.962 42.059 -0.219 0.000 1.159 76 L HN 0.820 nan 8.230 nan 0.000 0.442 77 A N 3.031 125.804 122.820 -0.077 0.000 2.459 77 A HA 0.480 4.801 4.320 0.002 0.000 0.296 77 A C 0.351 177.905 177.584 -0.050 0.000 1.039 77 A CA -0.661 51.344 52.037 -0.054 0.000 0.698 77 A CB 1.024 20.003 19.000 -0.035 0.000 1.261 77 A HN 0.702 nan 8.150 nan 0.000 0.405 78 I N 0.405 120.942 120.570 -0.055 0.000 2.657 78 I HA -0.178 3.993 4.170 0.002 0.000 0.261 78 I C 1.334 177.430 176.117 -0.035 0.000 1.212 78 I CA 2.172 63.438 61.300 -0.058 0.000 1.453 78 I CB -0.848 37.104 38.000 -0.080 0.000 1.092 78 I HN 0.769 nan 8.210 nan 0.000 0.452 79 E N 0.911 121.096 120.200 -0.026 0.000 2.481 79 E HA 0.319 4.670 4.350 0.002 0.000 0.198 79 E C 1.389 177.986 176.600 -0.006 0.000 1.027 79 E CA 0.120 56.511 56.400 -0.016 0.000 0.900 79 E CB -0.196 29.494 29.700 -0.017 0.000 0.993 79 E HN 0.415 nan 8.360 nan 0.000 0.482 80 G N 1.317 110.115 108.800 -0.003 0.000 2.525 80 G HA2 0.097 4.058 3.960 0.002 0.000 0.276 80 G HA3 0.097 4.058 3.960 0.002 0.000 0.276 80 G C -0.167 174.747 174.900 0.024 0.000 1.388 80 G CA -0.628 44.477 45.100 0.009 0.000 1.050 80 G HN 0.026 nan 8.290 nan 0.000 0.520 84 T N -1.717 112.836 114.554 -0.001 0.000 2.788 84 T HA 0.167 4.518 4.350 0.002 0.000 0.280 84 T C 1.105 175.776 174.700 -0.048 0.000 0.984 84 T CA -0.284 61.798 62.100 -0.030 0.000 0.972 84 T CB 1.253 70.103 68.868 -0.030 0.000 1.039 84 T HN 0.366 nan 8.240 nan 0.000 0.530 85 S N 0.563 116.217 115.700 -0.077 0.000 2.368 85 S HA -0.104 4.367 4.470 0.002 0.000 0.225 85 S C 2.010 176.571 174.600 -0.065 0.000 1.030 85 S CA 1.539 59.685 58.200 -0.088 0.000 0.999 85 S CB -0.586 62.547 63.200 -0.111 0.000 0.844 85 S HN 0.832 nan 8.310 nan 0.000 0.459 86 E N 1.491 121.656 120.200 -0.058 0.000 2.058 86 E HA -0.160 4.191 4.350 0.002 0.000 0.194 86 E C 2.005 178.576 176.600 -0.048 0.000 0.997 86 E CA 1.322 57.691 56.400 -0.053 0.000 0.801 86 E CB -0.294 29.379 29.700 -0.045 0.000 0.746 86 E HN 0.565 nan 8.360 nan 0.000 0.450 87 E N 0.220 120.399 120.200 -0.036 0.000 2.153 87 E HA -0.145 4.206 4.350 0.002 0.000 0.194 87 E C 1.907 178.495 176.600 -0.020 0.000 0.988 87 E CA 0.444 56.828 56.400 -0.027 0.000 0.811 87 E CB -0.085 29.608 29.700 -0.011 0.000 0.746 87 E HN 0.127 nan 8.360 nan 0.000 0.466 88 L N 0.626 121.844 121.223 -0.009 0.000 2.093 88 L HA -0.091 4.249 4.340 0.002 0.000 0.208 88 L C 2.206 179.061 176.870 -0.025 0.000 1.085 88 L CA 1.722 56.575 54.840 0.021 0.000 0.755 88 L CB -0.841 41.233 42.059 0.026 0.000 0.904 88 L HN 0.080 nan 8.230 nan 0.000 0.435 89 A N -0.627 122.153 122.820 -0.067 0.000 1.930 89 A HA -0.244 4.077 4.320 0.002 0.000 0.217 89 A C 2.112 179.617 177.584 -0.132 0.000 1.175 89 A CA 1.590 53.554 52.037 -0.122 0.000 0.627 89 A CB -0.619 18.312 19.000 -0.115 0.000 0.815 89 A HN 0.594 nan 8.150 nan 0.000 0.443 90 D N -0.799 119.543 120.400 -0.097 0.000 2.144 90 D HA -0.118 4.523 4.640 0.002 0.000 0.200 90 D C 1.670 177.896 176.300 -0.124 0.000 0.978 90 D CA 1.778 55.716 54.000 -0.102 0.000 0.833 90 D CB 0.032 40.785 40.800 -0.080 0.000 0.961 90 D HN 0.349 nan 8.370 nan 0.000 0.470 91 T N 0.777 115.268 114.554 -0.105 0.000 2.737 91 T HA -0.098 4.253 4.350 0.002 0.000 0.265 91 T C 2.059 176.665 174.700 -0.156 0.000 1.038 91 T CA 0.655 62.678 62.100 -0.128 0.000 1.144 91 T CB -0.091 68.739 68.868 -0.062 0.000 0.866 91 T HN 0.074 nan 8.240 nan 0.000 0.434 92 I N 1.789 122.282 120.570 -0.129 0.000 2.208 92 I HA -0.162 4.009 4.170 0.002 0.000 0.245 92 I C 2.355 178.354 176.117 -0.196 0.000 1.097 92 I CA 1.199 62.399 61.300 -0.166 0.000 1.363 92 I CB -0.521 37.319 38.000 -0.267 0.000 1.051 92 I HN 0.280 nan 8.210 nan 0.000 0.413 93 D N 0.598 120.877 120.400 -0.202 0.000 2.087 93 D HA -0.274 4.367 4.640 0.002 0.000 0.192 93 D C 2.230 178.453 176.300 -0.129 0.000 0.993 93 D CA 1.662 55.564 54.000 -0.163 0.000 0.828 93 D CB 0.014 40.727 40.800 -0.145 0.000 0.968 93 D HN 0.286 nan 8.370 nan 0.000 0.448 94 K N 0.327 120.627 120.400 -0.166 0.000 2.001 94 K HA -0.172 4.149 4.320 0.002 0.000 0.214 94 K C 2.654 179.119 176.600 -0.226 0.000 1.050 94 K CA 1.224 57.374 56.287 -0.228 0.000 0.934 94 K CB -0.390 31.895 32.500 -0.359 0.000 0.718 94 K HN 0.147 nan 8.250 nan 0.000 0.443 95 L N 0.529 121.597 121.223 -0.259 0.000 2.103 95 L HA -0.288 4.053 4.340 0.002 0.000 0.215 95 L C 2.617 179.453 176.870 -0.058 0.000 1.080 95 L CA 1.461 56.173 54.840 -0.214 0.000 0.764 95 L CB -0.606 41.292 42.059 -0.268 0.000 0.890 95 L HN 0.406 nan 8.230 nan 0.000 0.435 96 A N -0.630 122.165 122.820 -0.040 0.000 1.855 96 A HA -0.191 4.130 4.320 0.002 0.000 0.215 96 A C 2.352 179.972 177.584 0.059 0.000 1.191 96 A CA 2.210 54.256 52.037 0.015 0.000 0.613 96 A CB -0.992 18.012 19.000 0.006 0.000 0.829 96 A HN 0.368 nan 8.150 nan 0.000 0.442 97 T N -0.948 113.652 114.554 0.076 0.000 2.737 97 T HA -0.199 4.152 4.350 0.002 0.000 0.269 97 T C 1.206 176.041 174.700 0.224 0.000 1.040 97 T CA 1.575 63.758 62.100 0.139 0.000 1.142 97 T CB -0.530 68.440 68.868 0.170 0.000 0.861 97 T HN 0.571 nan 8.240 nan 0.000 0.456 98 Y N 0.932 121.204 120.300 -0.046 0.000 2.473 98 Y HA 0.250 4.800 4.550 0.001 0.000 0.329 98 Y C 2.003 177.884 175.900 -0.031 0.000 1.207 98 Y CA -0.483 57.592 58.100 -0.042 0.000 1.266 98 Y CB -0.483 37.941 38.460 -0.060 0.000 1.091 98 Y HN 0.401 nan 8.280 nan 0.000 0.501 99 G N 0.441 109.294 108.800 0.088 0.000 2.674 99 G HA2 -0.389 3.572 3.960 0.002 0.000 0.236 99 G HA3 -0.389 3.572 3.960 0.002 0.000 0.236 99 G C 0.492 175.423 174.900 0.051 0.000 1.178 99 G CA 0.102 45.230 45.100 0.047 0.000 0.721 99 G HN 0.391 nan 8.290 nan 0.000 0.515 100 K N 1.443 121.881 120.400 0.063 0.000 2.365 100 K HA 0.245 4.566 4.320 0.002 0.000 0.268 100 K C 0.626 177.249 176.600 0.038 0.000 1.173 100 K CA 0.592 56.908 56.287 0.048 0.000 1.204 100 K CB 0.244 32.767 32.500 0.037 0.000 0.832 100 K HN 0.237 nan 8.250 nan 0.000 0.481 101 S N 2.736 118.463 115.700 0.044 0.000 2.557 101 S HA 0.046 4.517 4.470 0.002 0.000 0.223 101 S C -0.175 174.458 174.600 0.054 0.000 0.969 101 S CA -0.067 58.163 58.200 0.050 0.000 0.927 101 S CB 0.249 63.478 63.200 0.049 0.000 0.806 101 S HN 0.406 nan 8.310 nan 0.000 0.489 102 K N 1.988 122.417 120.400 0.049 0.000 2.507 102 K HA 0.488 4.809 4.320 0.002 0.000 0.253 102 K C -1.371 175.255 176.600 0.043 0.000 0.969 102 K CA -0.263 56.052 56.287 0.047 0.000 0.908 102 K CB 2.017 34.541 32.500 0.039 0.000 1.127 102 K HN -0.057 nan 8.250 nan 0.000 0.437 103 V N 1.902 121.834 119.914 0.031 0.000 2.495 103 V HA 0.393 4.514 4.120 0.002 0.000 0.298 103 V C -0.143 175.913 176.094 -0.063 0.000 1.031 103 V CA -0.656 61.627 62.300 -0.029 0.000 0.871 103 V CB 1.804 33.591 31.823 -0.059 0.000 0.988 103 V HN 0.724 nan 8.190 nan 0.000 0.432 104 T N 5.251 119.721 114.554 -0.140 0.000 2.881 104 T HA 0.656 5.007 4.350 0.002 0.000 0.291 104 T C -1.139 173.463 174.700 -0.163 0.000 0.990 104 T CA -0.229 61.822 62.100 -0.082 0.000 0.976 104 T CB 0.323 69.177 68.868 -0.023 0.000 0.970 104 T HN 0.234 nan 8.240 nan 0.000 0.438 105 F N 3.748 123.727 119.950 0.048 0.000 2.404 105 F HA 0.629 5.156 4.527 0.001 0.000 0.339 105 F C 0.246 176.050 175.800 0.006 0.000 1.105 105 F CA -0.616 57.401 58.000 0.028 0.000 1.087 105 F CB 1.691 40.719 39.000 0.045 0.000 1.143 105 F HN 0.236 nan 8.300 nan 0.000 0.491 106 V N 5.335 125.346 119.914 0.163 0.000 2.448 106 V HA 0.444 4.565 4.120 0.002 0.000 0.295 106 V C -0.213 175.909 176.094 0.048 0.000 1.025 106 V CA -0.735 61.612 62.300 0.077 0.000 0.859 106 V CB 1.706 33.544 31.823 0.025 0.000 0.988 106 V HN 0.510 nan 8.190 nan 0.000 0.431 107 I N 4.059 124.652 120.570 0.038 0.000 2.389 107 I HA 0.574 4.745 4.170 0.002 0.000 0.288 107 I C 0.969 177.087 176.117 0.002 0.000 0.999 107 I CA -0.201 61.109 61.300 0.018 0.000 1.129 107 I CB 1.795 39.820 38.000 0.040 0.000 1.288 107 I HN 0.712 nan 8.210 nan 0.000 0.444 108 G N 3.741 112.529 108.800 -0.020 0.000 2.535 108 G HA2 0.573 4.533 3.960 0.002 0.000 0.282 108 G HA3 0.573 4.533 3.960 0.002 0.000 0.282 108 G C 0.205 175.027 174.900 -0.129 0.000 1.350 108 G CA -0.209 44.857 45.100 -0.057 0.000 1.039 108 G HN 0.687 nan 8.290 nan 0.000 0.509 109 G N -1.848 106.842 108.800 -0.184 0.000 2.583 109 G HA2 0.387 4.348 3.960 0.002 0.000 0.280 109 G HA3 0.387 4.348 3.960 0.002 0.000 0.280 109 G C 1.270 176.057 174.900 -0.188 0.000 1.376 109 G CA 0.646 45.535 45.100 -0.352 0.000 1.043 109 G HN 0.526 nan 8.290 nan 0.000 0.538 110 S N -0.460 115.151 115.700 -0.148 0.000 2.392 110 S HA -0.139 4.332 4.470 0.002 0.000 0.232 110 S C 2.205 176.796 174.600 -0.016 0.000 1.041 110 S CA 0.926 59.118 58.200 -0.012 0.000 1.026 110 S CB -0.220 62.992 63.200 0.018 0.000 0.845 110 S HN 0.291 nan 8.310 nan 0.000 0.465 111 L N 0.654 121.855 121.223 -0.036 0.000 2.478 111 L HA 0.214 4.555 4.340 0.002 0.000 0.223 111 L C 1.494 178.347 176.870 -0.027 0.000 1.140 111 L CA 1.097 55.921 54.840 -0.026 0.000 0.842 111 L CB -2.312 39.730 42.059 -0.027 0.000 0.953 111 L HN 0.515 nan 8.230 nan 0.000 0.452 112 G N -0.089 108.689 108.800 -0.036 0.000 2.631 112 G HA2 -0.190 3.771 3.960 0.002 0.000 0.504 112 G HA3 -0.190 3.771 3.960 0.002 0.000 0.504 112 G C -0.636 174.243 174.900 -0.035 0.000 1.306 112 G CA -0.772 44.308 45.100 -0.032 0.000 0.897 112 G HN 0.044 nan 8.290 nan 0.000 0.520 113 L N 1.239 122.444 121.223 -0.031 0.000 2.312 113 L HA 0.508 4.849 4.340 0.002 0.000 0.281 113 L C 1.587 178.441 176.870 -0.025 0.000 1.070 113 L CA -0.214 54.608 54.840 -0.029 0.000 0.805 113 L CB 1.441 43.484 42.059 -0.027 0.000 1.174 113 L HN 0.985 nan 8.230 nan 0.000 0.434 114 S N 0.379 116.064 115.700 -0.024 0.000 2.596 114 S HA 0.027 4.498 4.470 0.002 0.000 0.260 114 S C 0.500 175.088 174.600 -0.020 0.000 1.336 114 S CA -0.541 57.646 58.200 -0.021 0.000 0.993 114 S CB 0.852 64.040 63.200 -0.020 0.000 0.923 114 S HN 0.637 nan 8.310 nan 0.000 0.567 115 D N 1.036 121.425 120.400 -0.018 0.000 2.144 115 D HA -0.064 4.577 4.640 0.002 0.000 0.199 115 D C 2.153 178.442 176.300 -0.018 0.000 0.984 115 D CA 1.904 55.894 54.000 -0.017 0.000 0.834 115 D CB -0.687 40.104 40.800 -0.015 0.000 0.955 115 D HN 0.844 nan 8.370 nan 0.000 0.465 116 T N -1.404 113.140 114.554 -0.018 0.000 2.915 116 T HA -0.035 4.316 4.350 0.002 0.000 0.269 116 T C 1.272 175.959 174.700 -0.022 0.000 1.071 116 T CA 0.255 62.344 62.100 -0.018 0.000 1.132 116 T CB -0.462 68.396 68.868 -0.016 0.000 0.878 116 T HN -0.083 nan 8.240 nan 0.000 0.479 120 R N 2.013 122.489 120.500 -0.040 0.000 2.235 120 R HA 0.260 4.601 4.340 0.002 0.000 0.213 120 R C -0.059 176.195 176.300 -0.076 0.000 1.059 120 R CA 1.212 57.282 56.100 -0.050 0.000 0.997 120 R CB -0.265 30.009 30.300 -0.043 0.000 0.884 120 R HN 0.222 nan 8.270 nan 0.000 0.462 121 A N 1.187 123.962 122.820 -0.075 0.000 2.515 121 A HA 0.043 4.364 4.320 0.002 0.000 0.263 121 A C 0.197 177.703 177.584 -0.129 0.000 1.096 121 A CA 0.064 52.039 52.037 -0.103 0.000 0.769 121 A CB 0.085 19.042 19.000 -0.072 0.000 1.040 121 A HN 0.428 nan 8.150 nan 0.000 0.505 122 D N 1.666 121.930 120.400 -0.227 0.000 2.277 122 D HA -0.004 4.637 4.640 0.002 0.000 0.208 122 D C 0.280 176.485 176.300 -0.158 0.000 0.962 122 D CA 1.286 55.133 54.000 -0.254 0.000 0.865 122 D CB 0.477 40.927 40.800 -0.584 0.000 0.939 122 D HN 0.806 nan 8.370 nan 0.000 0.510 123 E N -0.417 119.697 120.200 -0.143 0.000 2.407 123 E HA 0.359 4.710 4.350 0.002 0.000 0.279 123 E C -0.955 175.628 176.600 -0.028 0.000 1.012 123 E CA -0.674 55.702 56.400 -0.041 0.000 0.800 123 E CB 2.404 32.122 29.700 0.029 0.000 1.276 123 E HN -0.215 nan 8.360 nan 0.000 0.452 124 K N 1.573 121.974 120.400 0.002 0.000 2.376 124 K HA 0.491 4.812 4.320 0.002 0.000 0.257 124 K C -1.123 175.496 176.600 0.033 0.000 0.939 124 K CA -0.587 55.703 56.287 0.005 0.000 0.809 124 K CB 1.860 34.356 32.500 -0.006 0.000 1.121 124 K HN 0.293 nan 8.250 nan 0.000 0.425 125 L N 2.018 123.265 121.223 0.040 0.000 2.313 125 L HA 0.383 4.724 4.340 0.002 0.000 0.283 125 L C -0.738 176.143 176.870 0.018 0.000 1.013 125 L CA -0.343 54.542 54.840 0.075 0.000 0.816 125 L CB 1.813 43.959 42.059 0.145 0.000 1.236 125 L HN 0.606 nan 8.230 nan 0.000 0.419 126 S N 3.433 119.191 115.700 0.097 0.000 2.451 126 S HA 0.465 4.936 4.470 0.002 0.000 0.301 126 S C 0.366 175.164 174.600 0.331 0.000 1.116 126 S CA -0.528 57.733 58.200 0.102 0.000 1.093 126 S CB 0.835 64.076 63.200 0.067 0.000 1.017 126 S HN 0.620 nan 8.310 nan 0.000 0.482 127 F N 2.470 122.450 119.950 0.049 0.000 2.731 127 F HA 0.294 4.822 4.527 0.001 0.000 0.298 127 F C 1.208 177.068 175.800 0.100 0.000 1.106 127 F CA -0.264 57.794 58.000 0.095 0.000 1.329 127 F CB 0.781 39.887 39.000 0.178 0.000 1.100 127 F HN 0.616 nan 8.300 nan 0.000 0.592 128 S N -0.388 115.421 115.700 0.181 0.000 2.686 128 S HA 0.192 4.663 4.470 0.002 0.000 0.273 128 S C -1.238 173.314 174.600 -0.081 0.000 1.060 128 S CA -1.042 57.179 58.200 0.035 0.000 0.845 128 S CB 1.118 64.311 63.200 -0.012 0.000 1.086 128 S HN -0.143 nan 8.310 nan 0.000 0.461 132 F N 2.095 122.074 119.950 0.049 0.000 2.507 132 F HA 0.602 5.129 4.527 0.001 0.000 0.327 132 F C -1.855 173.974 175.800 0.047 0.000 1.068 132 F CA -2.642 55.388 58.000 0.051 0.000 0.965 132 F CB 1.216 40.257 39.000 0.067 0.000 1.192 132 F HN 0.289 nan 8.300 nan 0.000 0.476 133 P HA 0.009 nan 4.420 nan 0.000 0.269 133 P C 0.545 177.899 177.300 0.090 0.000 1.209 133 P CA -0.089 63.081 63.100 0.117 0.000 0.776 133 P CB 0.340 32.060 31.700 0.034 0.000 0.876 134 H N 3.088 122.200 119.070 0.070 0.000 2.353 134 H HA -0.170 4.386 4.556 0.001 0.000 0.300 134 H C 1.236 176.586 175.328 0.037 0.000 1.090 134 H CA 1.507 57.584 56.048 0.048 0.000 1.327 134 H CB -0.528 29.250 29.762 0.025 0.000 1.383 134 H HN 0.457 nan 8.280 nan 0.000 0.508 135 Q N 1.501 120.987 119.800 -0.522 0.000 2.096 135 Q HA -0.071 4.270 4.340 0.002 0.000 0.204 135 Q C 1.654 177.577 176.000 -0.130 0.000 0.982 135 Q CA 0.415 56.039 55.803 -0.298 0.000 0.850 135 Q CB -0.944 27.573 28.738 -0.368 0.000 0.901 135 Q HN 0.378 nan 8.270 nan 0.000 0.422 139 L N 1.145 122.372 121.223 0.006 0.000 2.068 139 L HA 0.347 4.688 4.340 0.002 0.000 0.204 139 L C 1.660 178.515 176.870 -0.026 0.000 1.076 139 L CA 1.704 56.548 54.840 0.008 0.000 0.753 139 L CB -0.293 41.775 42.059 0.015 0.000 0.910 139 L HN 0.348 nan 8.230 nan 0.000 0.439 140 I N -0.726 119.845 120.570 0.000 0.000 2.127 140 I HA -0.307 3.864 4.170 0.002 0.000 0.241 140 I C 2.424 178.559 176.117 0.031 0.000 1.075 140 I CA 1.444 62.742 61.300 -0.005 0.000 1.334 140 I CB -0.530 37.519 38.000 0.082 0.000 1.040 140 I HN 0.348 nan 8.210 nan 0.000 0.405 141 L N 0.663 121.994 121.223 0.181 0.000 1.989 141 L HA -0.188 4.153 4.340 0.002 0.000 0.211 141 L C 2.469 179.303 176.870 -0.060 0.000 1.071 141 L CA 1.757 56.675 54.840 0.130 0.000 0.749 141 L CB -0.748 41.303 42.059 -0.014 0.000 0.890 141 L HN 0.132 nan 8.230 nan 0.000 0.431 142 V N -0.185 119.689 119.914 -0.066 0.000 2.469 142 V HA -0.264 3.857 4.120 0.002 0.000 0.251 142 V C 2.605 178.579 176.094 -0.200 0.000 1.064 142 V CA 2.250 64.511 62.300 -0.065 0.000 1.066 142 V CB -0.596 31.227 31.823 0.000 0.000 0.667 142 V HN 0.752 nan 8.190 nan 0.000 0.461 143 E N -0.826 119.121 120.200 -0.422 0.000 2.072 143 E HA -0.217 4.134 4.350 0.002 0.000 0.190 143 E C 2.191 178.666 176.600 -0.209 0.000 0.982 143 E CA 1.299 57.250 56.400 -0.749 0.000 0.803 143 E CB -0.190 29.064 29.700 -0.743 0.000 0.755 143 E HN 0.638 nan 8.360 nan 0.000 0.453 144 Q N 0.449 120.159 119.800 -0.150 0.000 2.079 144 Q HA -0.059 4.282 4.340 0.002 0.000 0.200 144 Q C 2.477 178.488 176.000 0.018 0.000 0.974 144 Q CA 0.924 56.668 55.803 -0.099 0.000 0.840 144 Q CB -0.280 28.325 28.738 -0.221 0.000 0.898 144 Q HN 0.436 nan 8.270 nan 0.000 0.430 145 I N -0.268 120.327 120.570 0.041 0.000 2.226 145 I HA -0.298 3.873 4.170 0.002 0.000 0.245 145 I C 2.286 178.608 176.117 0.343 0.000 1.100 145 I CA 1.217 62.625 61.300 0.180 0.000 1.374 145 I CB -0.432 37.685 38.000 0.195 0.000 1.057 145 I HN 0.145 nan 8.210 nan 0.000 0.413 146 Y N 1.902 122.295 120.300 0.154 0.000 2.145 146 Y HA -0.293 4.259 4.550 0.003 0.000 0.286 146 Y C 2.821 178.879 175.900 0.264 0.000 1.145 146 Y CA 1.773 60.011 58.100 0.230 0.000 1.148 146 Y CB -0.330 38.222 38.460 0.152 0.000 0.981 146 Y HN -0.054 nan 8.280 nan 0.000 0.507 147 R N 0.359 121.097 120.500 0.397 0.000 2.105 147 R HA -0.205 4.136 4.340 0.002 0.000 0.239 147 R C 2.282 178.637 176.300 0.093 0.000 1.135 147 R CA 1.401 57.706 56.100 0.342 0.000 0.967 147 R CB -0.567 29.877 30.300 0.241 0.000 0.861 147 R HN 0.495 nan 8.270 nan 0.000 0.442 148 A N 0.131 122.976 122.820 0.042 0.000 1.873 148 A HA -0.119 4.202 4.320 0.002 0.000 0.215 148 A C 1.937 179.407 177.584 -0.190 0.000 1.186 148 A CA 1.106 53.093 52.037 -0.084 0.000 0.616 148 A CB -0.689 18.243 19.000 -0.113 0.000 0.823 148 A HN 0.375 nan 8.150 nan 0.000 0.442 149 F N -0.406 119.445 119.950 -0.164 0.000 2.171 149 F HA -0.115 4.412 4.527 0.000 0.000 0.300 149 F C 2.464 177.988 175.800 -0.460 0.000 1.090 149 F CA 1.784 59.583 58.000 -0.335 0.000 1.293 149 F CB -0.198 38.566 39.000 -0.392 0.000 1.013 149 F HN 0.105 nan 8.300 nan 0.000 0.486 150 R N 0.746 121.119 120.500 -0.213 0.000 2.073 150 R HA -0.116 4.225 4.340 0.002 0.000 0.234 150 R C 2.138 178.379 176.300 -0.097 0.000 1.134 150 R CA 1.448 57.432 56.100 -0.193 0.000 0.952 150 R CB -0.748 29.480 30.300 -0.121 0.000 0.850 150 R HN 0.265 nan 8.270 nan 0.000 0.433 151 I N 0.246 120.776 120.570 -0.066 0.000 2.076 151 I HA -0.366 3.805 4.170 0.002 0.000 0.237 151 I C 1.789 177.854 176.117 -0.086 0.000 1.059 151 I CA 2.060 63.327 61.300 -0.056 0.000 1.317 151 I CB -0.598 37.366 38.000 -0.060 0.000 1.037 151 I HN 0.343 nan 8.210 nan 0.000 0.398 152 N N 0.365 118.985 118.700 -0.133 0.000 2.013 152 N HA -0.239 4.502 4.740 0.002 0.000 0.195 152 N C 1.953 177.394 175.510 -0.116 0.000 1.051 152 N CA 1.189 54.158 53.050 -0.136 0.000 0.851 152 N CB -0.185 38.184 38.487 -0.197 0.000 1.044 152 N HN 0.112 nan 8.380 nan 0.000 0.422 153 R N -0.351 120.053 120.500 -0.160 0.000 2.162 153 R HA -0.189 4.152 4.340 0.002 0.000 0.245 153 R C 1.574 177.838 176.300 -0.060 0.000 1.129 153 R CA 2.213 58.234 56.100 -0.132 0.000 0.940 153 R CB -0.776 29.364 30.300 -0.267 0.000 0.875 153 R HN 0.585 nan 8.270 nan 0.000 0.437 154 G N -2.548 106.221 108.800 -0.051 0.000 2.738 154 G HA2 -0.145 3.816 3.960 0.002 0.000 0.195 154 G HA3 -0.145 3.816 3.960 0.002 0.000 0.195 154 G C -0.682 174.223 174.900 0.008 0.000 1.001 154 G CA -0.114 44.978 45.100 -0.014 0.000 0.759 154 G HN 0.341 nan 8.290 nan 0.000 0.494 155 E N 1.839 122.048 120.200 0.015 0.000 2.283 155 E HA 0.514 4.865 4.350 0.002 0.000 0.278 155 E C -2.263 174.370 176.600 0.054 0.000 1.027 155 E CA -1.612 54.816 56.400 0.047 0.000 0.843 155 E CB 1.572 31.322 29.700 0.083 0.000 1.062 155 E HN 0.171 nan 8.360 nan 0.000 0.401 156 P HA -0.081 nan 4.420 nan 0.000 0.272 156 P C -0.679 176.729 177.300 0.179 0.000 1.254 156 P CA -0.216 62.951 63.100 0.112 0.000 0.795 156 P CB 0.294 32.054 31.700 0.100 0.000 1.022 157 Y N 0.000 120.351 120.300 0.085 0.000 2.660 157 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 157 Y CA 0.000 58.198 58.100 0.163 0.000 1.940 157 Y CB 0.000 38.548 38.460 0.146 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758