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 1nu3_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKIEQPRWAS KDSAAGAAST PDEKIVLEFX DALTSNDAAK LIEYFAEDTX DATA SEQUENCE YQNXPLPPAY GRDAVEQTLA GLFTVXSIDA VETFHIGSSN GLVYTERVDV DATA SEQUENCE LRALPTGKSY NLSILGVFQL TEGKITGWRD YFDLREFEEA VDLPLRG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.012 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 K N 1.795 122.189 120.400 -0.011 0.000 2.436 4 K HA 0.333 4.653 4.320 0.000 0.000 0.275 4 K C -0.694 175.897 176.600 -0.015 0.000 0.999 4 K CA -0.017 56.262 56.287 -0.013 0.000 0.980 4 K CB 0.336 32.829 32.500 -0.011 0.000 0.919 4 K HN 0.572 nan 8.250 nan 0.000 0.484 5 I N 3.584 124.149 120.570 -0.009 0.000 2.362 5 I HA 0.117 4.287 4.170 0.000 0.000 0.289 5 I C -0.230 175.899 176.117 0.021 0.000 0.994 5 I CA -0.728 60.579 61.300 0.013 0.000 1.158 5 I CB 1.742 39.754 38.000 0.020 0.000 1.315 5 I HN 0.609 nan 8.210 nan 0.000 0.451 6 E N 4.384 124.583 120.200 -0.001 0.000 2.289 6 E HA 0.109 4.460 4.350 0.000 0.000 0.278 6 E C -0.445 176.086 176.600 -0.115 0.000 1.032 6 E CA -0.417 55.950 56.400 -0.056 0.000 0.854 6 E CB 0.766 30.416 29.700 -0.083 0.000 1.046 6 E HN 0.301 nan 8.360 nan 0.000 0.409 7 Q N 5.113 124.822 119.800 -0.151 0.000 2.262 7 Q HA 0.143 4.484 4.340 0.000 0.000 0.272 7 Q C -2.107 173.585 176.000 -0.513 0.000 1.076 7 Q CA -1.358 54.261 55.803 -0.307 0.000 0.905 7 Q CB 0.556 29.184 28.738 -0.184 0.000 1.182 7 Q HN 0.290 nan 8.270 nan 0.000 0.390 8 P HA 0.037 nan 4.420 nan 0.000 0.271 8 P C -0.371 176.450 177.300 -0.798 0.000 1.218 8 P CA -0.016 62.411 63.100 -1.122 0.000 0.780 8 P CB 0.869 31.147 31.700 -2.370 0.000 0.901 9 R N 1.405 121.572 120.500 -0.553 0.000 2.152 9 R HA -0.078 4.263 4.340 0.000 0.000 0.232 9 R C 1.778 177.994 176.300 -0.141 0.000 1.117 9 R CA 1.682 57.633 56.100 -0.249 0.000 0.981 9 R CB -0.256 29.988 30.300 -0.094 0.000 0.870 9 R HN 0.715 nan 8.270 nan 0.000 0.451 10 W N -0.058 121.200 121.300 -0.070 0.000 3.290 10 W HA 0.432 5.091 4.660 -0.002 0.000 0.287 10 W C -0.099 176.431 176.519 0.019 0.000 1.288 10 W CA -0.648 56.681 57.345 -0.027 0.000 1.725 10 W CB -0.183 29.270 29.460 -0.012 0.000 1.103 10 W HN -0.128 nan 8.180 nan 0.000 0.670 11 A N 2.287 125.064 122.820 -0.072 0.000 2.565 11 A HA 0.129 4.449 4.320 0.000 0.000 0.237 11 A C 0.701 178.446 177.584 0.268 0.000 1.053 11 A CA 0.546 52.633 52.037 0.084 0.000 0.755 11 A CB 0.146 19.011 19.000 -0.225 0.000 0.980 11 A HN 0.242 nan 8.150 nan 0.000 0.506 12 S N 1.170 117.184 115.700 0.524 0.000 2.560 12 S HA 0.122 4.592 4.470 0.000 0.000 0.284 12 S C 0.855 175.545 174.600 0.150 0.000 1.327 12 S CA -0.019 58.315 58.200 0.223 0.000 1.055 12 S CB 0.254 63.519 63.200 0.109 0.000 0.868 12 S HN 0.591 nan 8.310 nan 0.000 0.506 13 K N 1.950 122.399 120.400 0.083 0.000 2.387 13 K HA 0.159 4.480 4.320 0.000 0.000 0.198 13 K C -0.161 176.468 176.600 0.050 0.000 1.022 13 K CA -0.075 56.246 56.287 0.056 0.000 1.128 13 K CB 0.236 32.758 32.500 0.035 0.000 0.853 13 K HN 0.510 nan 8.250 nan 0.000 0.523 14 D N 0.418 120.853 120.400 0.057 0.000 2.339 14 D HA 0.074 4.715 4.640 0.000 0.000 0.241 14 D C 0.367 176.705 176.300 0.065 0.000 1.183 14 D CA 0.160 54.189 54.000 0.048 0.000 0.859 14 D CB 1.379 42.200 40.800 0.035 0.000 1.067 14 D HN -0.100 nan 8.370 nan 0.000 0.484 15 S N 2.649 118.380 115.700 0.051 0.000 2.402 15 S HA -0.202 4.268 4.470 0.000 0.000 0.233 15 S C 1.862 176.497 174.600 0.057 0.000 1.030 15 S CA 1.356 59.588 58.200 0.053 0.000 1.003 15 S CB 0.078 63.300 63.200 0.035 0.000 0.813 15 S HN 0.698 nan 8.310 nan 0.000 0.477 16 A N 1.005 123.854 122.820 0.049 0.000 2.015 16 A HA 0.189 4.510 4.320 0.000 0.000 0.219 16 A C 2.275 179.900 177.584 0.068 0.000 1.163 16 A CA 1.473 53.538 52.037 0.048 0.000 0.646 16 A CB -0.810 18.211 19.000 0.035 0.000 0.806 16 A HN 0.520 nan 8.150 nan 0.000 0.448 17 A N -0.629 122.243 122.820 0.087 0.000 1.972 17 A HA 0.123 4.443 4.320 0.000 0.000 0.219 17 A C 2.124 179.826 177.584 0.196 0.000 1.169 17 A CA 1.746 53.862 52.037 0.130 0.000 0.635 17 A CB -0.853 18.223 19.000 0.126 0.000 0.810 17 A HN 0.774 nan 8.150 nan 0.000 0.446 18 G N -1.944 106.955 108.800 0.165 0.000 3.088 18 G HA2 0.481 4.441 3.960 0.000 0.000 0.217 18 G HA3 0.481 4.441 3.960 0.000 0.000 0.217 18 G C 0.302 175.247 174.900 0.076 0.000 1.159 18 G CA 0.756 45.942 45.100 0.143 0.000 0.760 18 G HN 0.822 nan 8.290 nan 0.000 0.550 19 A N -0.125 122.733 122.820 0.063 0.000 2.374 19 A HA 0.832 5.153 4.320 0.000 0.000 0.317 19 A C 0.135 177.735 177.584 0.026 0.000 1.094 19 A CA -0.166 51.890 52.037 0.032 0.000 0.765 19 A CB 1.302 20.316 19.000 0.024 0.000 1.268 19 A HN 0.840 nan 8.150 nan 0.000 0.438 20 A N 0.905 123.727 122.820 0.005 0.000 2.492 20 A HA 0.491 4.811 4.320 0.000 0.000 0.254 20 A C 0.774 178.360 177.584 0.003 0.000 1.091 20 A CA 0.430 52.465 52.037 -0.003 0.000 0.768 20 A CB -0.138 18.846 19.000 -0.026 0.000 1.028 20 A HN 1.023 nan 8.150 nan 0.000 0.498 21 S N 0.341 116.047 115.700 0.010 0.000 2.603 21 S HA 0.187 4.657 4.470 0.000 0.000 0.232 21 S C 0.584 175.188 174.600 0.007 0.000 1.016 21 S CA 0.452 58.659 58.200 0.012 0.000 0.976 21 S CB 0.150 63.363 63.200 0.022 0.000 0.921 21 S HN 1.119 nan 8.310 nan 0.000 0.516 22 T N -1.567 112.988 114.554 0.001 0.000 2.883 22 T HA 0.480 4.831 4.350 0.000 0.000 0.296 22 T C -2.798 171.893 174.700 -0.016 0.000 1.117 22 T CA -1.796 60.302 62.100 -0.004 0.000 1.006 22 T CB 1.640 70.509 68.868 0.001 0.000 1.191 22 T HN -0.353 nan 8.240 nan 0.000 0.508 23 P HA -0.068 nan 4.420 nan 0.000 0.216 23 P C 0.907 178.184 177.300 -0.039 0.000 1.153 23 P CA 1.142 64.227 63.100 -0.025 0.000 0.858 23 P CB 0.004 31.691 31.700 -0.022 0.000 0.789 24 D N -0.738 119.637 120.400 -0.041 0.000 2.144 24 D HA -0.144 4.496 4.640 0.000 0.000 0.199 24 D C 1.869 178.115 176.300 -0.089 0.000 0.984 24 D CA 1.060 55.023 54.000 -0.063 0.000 0.834 24 D CB -0.478 40.292 40.800 -0.050 0.000 0.955 24 D HN 0.333 nan 8.370 nan 0.000 0.465 25 E N 0.422 120.582 120.200 -0.066 0.000 2.150 25 E HA -0.123 4.227 4.350 0.000 0.000 0.193 25 E C 1.962 178.504 176.600 -0.095 0.000 0.985 25 E CA 0.684 57.036 56.400 -0.081 0.000 0.814 25 E CB 0.084 29.764 29.700 -0.033 0.000 0.752 25 E HN 0.257 nan 8.360 nan 0.000 0.466 26 K N 0.454 120.814 120.400 -0.067 0.000 2.097 26 K HA -0.101 4.219 4.320 0.000 0.000 0.205 26 K C 2.104 178.663 176.600 -0.068 0.000 1.050 26 K CA 0.921 57.173 56.287 -0.059 0.000 0.938 26 K CB -0.054 32.425 32.500 -0.036 0.000 0.718 26 K HN 0.110 nan 8.250 nan 0.000 0.442 27 I N 0.531 121.056 120.570 -0.074 0.000 2.252 27 I HA -0.258 3.912 4.170 0.000 0.000 0.245 27 I C 2.170 178.209 176.117 -0.130 0.000 1.102 27 I CA 0.870 62.139 61.300 -0.051 0.000 1.385 27 I CB -0.200 37.766 38.000 -0.057 0.000 1.064 27 I HN -0.092 nan 8.210 nan 0.000 0.414 28 V N 1.083 120.841 119.914 -0.259 0.000 2.287 28 V HA -0.297 3.823 4.120 0.000 0.000 0.248 28 V C 2.373 178.250 176.094 -0.360 0.000 1.053 28 V CA 1.833 63.845 62.300 -0.480 0.000 1.027 28 V CB -0.536 30.880 31.823 -0.680 0.000 0.646 28 V HN 0.384 nan 8.190 nan 0.000 0.447 29 L N -0.568 120.515 121.223 -0.234 0.000 2.141 29 L HA -0.181 4.160 4.340 0.000 0.000 0.209 29 L C 2.536 179.319 176.870 -0.145 0.000 1.094 29 L CA 1.529 56.263 54.840 -0.177 0.000 0.763 29 L CB -0.650 41.338 42.059 -0.118 0.000 0.908 29 L HN 0.406 nan 8.230 nan 0.000 0.437 30 E N -0.313 119.833 120.200 -0.090 0.000 2.077 30 E HA -0.182 4.169 4.350 0.000 0.000 0.193 30 E C 0.852 177.391 176.600 -0.102 0.000 0.989 30 E CA 0.718 57.103 56.400 -0.025 0.000 0.800 30 E CB -0.040 29.719 29.700 0.099 0.000 0.746 30 E HN 0.184 nan 8.360 nan 0.000 0.452 34 A N 1.268 123.959 122.820 -0.216 0.000 2.014 34 A HA 0.046 4.366 4.320 0.000 0.000 0.218 34 A C 2.168 179.615 177.584 -0.228 0.000 1.163 34 A CA 0.771 52.706 52.037 -0.170 0.000 0.652 34 A CB -0.626 18.310 19.000 -0.106 0.000 0.808 34 A HN 0.242 nan 8.150 nan 0.000 0.449 35 L N 0.270 121.288 121.223 -0.341 0.000 2.129 35 L HA -0.192 4.149 4.340 0.000 0.000 0.212 35 L C 2.745 179.527 176.870 -0.146 0.000 1.087 35 L CA 1.799 56.498 54.840 -0.236 0.000 0.757 35 L CB -0.854 41.074 42.059 -0.219 0.000 0.896 35 L HN 0.652 nan 8.230 nan 0.000 0.434 36 T N -3.979 110.489 114.554 -0.143 0.000 3.098 36 T HA -0.100 4.251 4.350 0.000 0.000 0.266 36 T C 1.916 176.521 174.700 -0.158 0.000 1.145 36 T CA 0.822 62.850 62.100 -0.119 0.000 1.092 36 T CB -0.341 68.472 68.868 -0.090 0.000 0.908 36 T HN 0.468 nan 8.240 nan 0.000 0.526 37 S N 2.302 117.888 115.700 -0.189 0.000 2.419 37 S HA -0.170 4.300 4.470 0.000 0.000 0.233 37 S C 1.163 175.552 174.600 -0.352 0.000 1.016 37 S CA 0.627 58.704 58.200 -0.204 0.000 0.974 37 S CB -0.796 62.316 63.200 -0.146 0.000 0.786 37 S HN 0.569 nan 8.310 nan 0.000 0.492 38 N N 1.887 120.200 118.700 -0.645 0.000 2.708 38 N HA -0.155 4.585 4.740 0.000 0.000 0.249 38 N C -0.984 173.862 175.510 -1.106 0.000 1.097 38 N CA 1.443 53.703 53.050 -1.317 0.000 0.710 38 N CB -1.482 36.643 38.487 -0.604 0.000 1.032 38 N HN 0.692 nan 8.380 nan 0.000 0.551 39 D N -0.566 119.406 120.400 -0.712 0.000 2.420 39 D HA 0.554 5.194 4.640 0.000 0.000 0.255 39 D C 0.862 177.160 176.300 -0.003 0.000 1.185 39 D CA -0.073 53.787 54.000 -0.232 0.000 0.904 39 D CB 0.940 41.668 40.800 -0.121 0.000 1.102 39 D HN 0.141 nan 8.370 nan 0.000 0.534 40 A N 3.329 126.248 122.820 0.165 0.000 1.933 40 A HA 0.004 4.324 4.320 0.000 0.000 0.218 40 A C 2.096 179.782 177.584 0.169 0.000 1.175 40 A CA 1.741 53.940 52.037 0.270 0.000 0.628 40 A CB -0.382 18.787 19.000 0.280 0.000 0.814 40 A HN 0.589 nan 8.150 nan 0.000 0.444 41 A N 0.003 122.892 122.820 0.115 0.000 1.908 41 A HA -0.197 4.124 4.320 0.000 0.000 0.218 41 A C 2.145 179.795 177.584 0.110 0.000 1.181 41 A CA 2.066 54.158 52.037 0.092 0.000 0.627 41 A CB -0.444 18.593 19.000 0.061 0.000 0.818 41 A HN 0.592 nan 8.150 nan 0.000 0.445 42 K N -0.315 120.153 120.400 0.112 0.000 2.025 42 K HA -0.026 4.294 4.320 0.000 0.000 0.207 42 K C 1.864 178.623 176.600 0.265 0.000 1.049 42 K CA 1.344 57.714 56.287 0.138 0.000 0.933 42 K CB -0.309 32.250 32.500 0.098 0.000 0.714 42 K HN 0.446 nan 8.250 nan 0.000 0.438 43 L N 0.808 122.227 121.223 0.326 0.000 2.141 43 L HA -0.129 4.212 4.340 0.000 0.000 0.209 43 L C 2.440 179.710 176.870 0.668 0.000 1.094 43 L CA 0.265 55.445 54.840 0.567 0.000 0.763 43 L CB -0.267 42.100 42.059 0.512 0.000 0.908 43 L HN 0.225 nan 8.230 nan 0.000 0.437 44 I N 0.075 120.880 120.570 0.392 0.000 2.614 44 I HA -0.213 3.957 4.170 0.000 0.000 0.258 44 I C 2.334 178.671 176.117 0.367 0.000 1.189 44 I CA 1.241 62.724 61.300 0.305 0.000 1.462 44 I CB -0.323 37.728 38.000 0.085 0.000 1.092 44 I HN 0.195 nan 8.210 nan 0.000 0.442 45 E N -0.420 119.936 120.200 0.259 0.000 2.265 45 E HA -0.239 4.111 4.350 0.000 0.000 0.196 45 E C 1.948 178.562 176.600 0.024 0.000 0.996 45 E CA 1.183 57.640 56.400 0.096 0.000 0.832 45 E CB -0.475 29.217 29.700 -0.014 0.000 0.756 45 E HN 0.602 nan 8.360 nan 0.000 0.491 46 Y N -0.626 119.722 120.300 0.080 0.000 2.509 46 Y HA -0.065 4.486 4.550 0.001 0.000 0.293 46 Y C 0.659 176.354 175.900 -0.341 0.000 1.133 46 Y CA 0.300 58.269 58.100 -0.219 0.000 1.283 46 Y CB -0.029 38.091 38.460 -0.566 0.000 1.001 46 Y HN -0.124 nan 8.280 nan 0.000 0.555 47 F N -0.321 119.627 119.950 -0.003 0.000 2.399 47 F HA 0.568 5.098 4.527 0.005 0.000 0.334 47 F C 0.640 176.439 175.800 -0.001 0.000 1.097 47 F CA -1.781 56.213 58.000 -0.010 0.000 1.076 47 F CB 0.494 39.509 39.000 0.025 0.000 1.162 47 F HN -0.221 nan 8.300 nan 0.000 0.495 48 A N 2.273 125.186 122.820 0.155 0.000 2.386 48 A HA 0.191 4.511 4.320 0.000 0.000 0.246 48 A C 1.284 178.951 177.584 0.138 0.000 1.089 48 A CA -0.280 51.823 52.037 0.110 0.000 0.790 48 A CB 0.151 19.197 19.000 0.076 0.000 1.042 48 A HN 0.942 nan 8.150 nan 0.000 0.497 49 E N 0.029 120.285 120.200 0.094 0.000 2.077 49 E HA -0.133 4.217 4.350 0.000 0.000 0.193 49 E C -0.470 176.187 176.600 0.095 0.000 0.989 49 E CA 1.176 57.627 56.400 0.085 0.000 0.800 49 E CB -0.018 29.718 29.700 0.060 0.000 0.746 49 E HN 0.616 nan 8.360 nan 0.000 0.452 50 D N 0.623 121.080 120.400 0.095 0.000 2.396 50 D HA 0.213 4.854 4.640 0.000 0.000 0.225 50 D C -0.286 176.093 176.300 0.131 0.000 1.121 50 D CA 0.321 54.385 54.000 0.106 0.000 0.853 50 D CB 1.605 42.458 40.800 0.087 0.000 1.043 50 D HN -0.085 nan 8.370 nan 0.000 0.500 54 Q N 5.493 124.845 119.800 -0.748 0.000 2.268 54 Q HA 0.476 4.816 4.340 0.000 0.000 0.266 54 Q C -1.416 174.049 176.000 -0.891 0.000 1.006 54 Q CA -0.760 54.560 55.803 -0.805 0.000 0.824 54 Q CB 1.582 30.030 28.738 -0.482 0.000 1.306 54 Q HN 0.812 nan 8.270 nan 0.000 0.424 58 L N 0.328 121.399 121.223 -0.253 0.000 2.309 58 L HA 0.628 4.969 4.340 0.000 0.000 0.261 58 L C -2.624 174.127 176.870 -0.200 0.000 1.021 58 L CA -2.309 52.419 54.840 -0.186 0.000 0.823 58 L CB 1.958 43.918 42.059 -0.165 0.000 1.366 58 L HN -0.324 nan 8.230 nan 0.000 0.423 59 P HA 0.116 nan 4.420 nan 0.000 0.269 59 P C -2.506 174.696 177.300 -0.162 0.000 1.215 59 P CA -0.694 62.334 63.100 -0.121 0.000 0.780 59 P CB -0.155 31.502 31.700 -0.071 0.000 0.898 60 P HA 0.245 nan 4.420 nan 0.000 0.276 60 P C -1.291 175.929 177.300 -0.134 0.000 1.244 60 P CA -0.329 62.650 63.100 -0.202 0.000 0.801 60 P CB 0.750 32.362 31.700 -0.145 0.000 1.006 61 A N 2.365 125.055 122.820 -0.218 0.000 2.288 61 A HA 0.568 4.888 4.320 0.000 0.000 0.320 61 A C -1.288 176.175 177.584 -0.203 0.000 1.217 61 A CA -0.493 51.482 52.037 -0.103 0.000 0.840 61 A CB 0.200 19.173 19.000 -0.044 0.000 1.179 61 A HN 0.467 nan 8.150 nan 0.000 0.504 62 Y N 1.240 121.550 120.300 0.016 0.000 2.352 62 Y HA 0.559 5.109 4.550 0.001 0.000 0.339 62 Y C 0.872 176.792 175.900 0.034 0.000 0.992 62 Y CA 0.519 58.638 58.100 0.032 0.000 1.100 62 Y CB 2.155 40.627 38.460 0.019 0.000 1.192 62 Y HN 1.425 nan 8.280 nan 0.000 0.458 63 G N 2.474 111.374 108.800 0.166 0.000 2.721 63 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 63 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 63 G C 0.356 175.291 174.900 0.059 0.000 1.236 63 G CA -0.272 44.896 45.100 0.113 0.000 0.786 63 G HN 0.809 nan 8.290 nan 0.000 0.616 64 R N 0.303 120.835 120.500 0.053 0.000 2.105 64 R HA -0.114 4.226 4.340 0.000 0.000 0.239 64 R C 1.959 178.244 176.300 -0.025 0.000 1.135 64 R CA 2.219 58.324 56.100 0.009 0.000 0.967 64 R CB -0.215 30.116 30.300 0.051 0.000 0.861 64 R HN 0.639 nan 8.270 nan 0.000 0.442 65 D N 0.149 120.553 120.400 0.007 0.000 2.117 65 D HA -0.114 4.527 4.640 0.000 0.000 0.198 65 D C 1.731 178.029 176.300 -0.003 0.000 0.982 65 D CA 1.510 55.512 54.000 0.003 0.000 0.828 65 D CB -0.294 40.517 40.800 0.018 0.000 0.967 65 D HN 0.362 nan 8.370 nan 0.000 0.464 66 A N 0.629 123.454 122.820 0.009 0.000 1.933 66 A HA -0.140 4.181 4.320 0.000 0.000 0.218 66 A C 2.522 180.101 177.584 -0.007 0.000 1.175 66 A CA 1.202 53.246 52.037 0.012 0.000 0.628 66 A CB -0.698 18.324 19.000 0.036 0.000 0.814 66 A HN 0.148 nan 8.150 nan 0.000 0.444 67 V N -0.178 119.711 119.914 -0.043 0.000 2.307 67 V HA -0.255 3.866 4.120 0.000 0.000 0.245 67 V C 2.514 178.530 176.094 -0.130 0.000 1.045 67 V CA 2.264 64.507 62.300 -0.096 0.000 1.024 67 V CB -0.667 30.982 31.823 -0.290 0.000 0.651 67 V HN 0.763 nan 8.190 nan 0.000 0.449 68 E N -0.243 119.880 120.200 -0.129 0.000 2.077 68 E HA -0.282 4.068 4.350 0.000 0.000 0.193 68 E C 2.276 178.869 176.600 -0.011 0.000 0.989 68 E CA 1.474 57.830 56.400 -0.073 0.000 0.800 68 E CB -0.040 29.637 29.700 -0.038 0.000 0.746 68 E HN 0.679 nan 8.360 nan 0.000 0.452 69 Q N -0.521 119.276 119.800 -0.005 0.000 2.119 69 Q HA -0.109 4.232 4.340 0.000 0.000 0.201 69 Q C 2.159 178.164 176.000 0.010 0.000 0.972 69 Q CA 1.842 57.651 55.803 0.011 0.000 0.847 69 Q CB 0.070 28.814 28.738 0.010 0.000 0.903 69 Q HN 0.231 nan 8.270 nan 0.000 0.433 70 T N 1.168 115.726 114.554 0.008 0.000 2.737 70 T HA -0.081 4.269 4.350 0.000 0.000 0.265 70 T C 1.840 176.534 174.700 -0.009 0.000 1.038 70 T CA 0.837 62.945 62.100 0.013 0.000 1.144 70 T CB -0.206 68.697 68.868 0.059 0.000 0.866 70 T HN 0.157 nan 8.240 nan 0.000 0.434 71 L N 0.868 122.078 121.223 -0.022 0.000 2.042 71 L HA -0.145 4.196 4.340 0.000 0.000 0.210 71 L C 3.038 179.862 176.870 -0.077 0.000 1.076 71 L CA 1.354 56.117 54.840 -0.128 0.000 0.749 71 L CB -0.693 41.355 42.059 -0.018 0.000 0.893 71 L HN 0.244 nan 8.230 nan 0.000 0.432 72 A N 0.217 123.077 122.820 0.067 0.000 1.902 72 A HA -0.140 4.180 4.320 0.000 0.000 0.217 72 A C 2.403 180.036 177.584 0.082 0.000 1.181 72 A CA 1.809 53.924 52.037 0.131 0.000 0.623 72 A CB -1.245 17.814 19.000 0.098 0.000 0.818 72 A HN 0.460 nan 8.150 nan 0.000 0.443 73 G N -0.199 108.615 108.800 0.024 0.000 2.404 73 G HA2 -0.139 3.821 3.960 0.000 0.000 0.215 73 G HA3 -0.139 3.821 3.960 0.000 0.000 0.215 73 G C 1.558 176.451 174.900 -0.012 0.000 1.174 73 G CA 1.000 46.107 45.100 0.012 0.000 0.780 73 G HN 0.428 nan 8.290 nan 0.000 0.537 74 L N -0.574 120.589 121.223 -0.100 0.000 2.042 74 L HA -0.022 4.319 4.340 0.000 0.000 0.210 74 L C 2.486 179.285 176.870 -0.117 0.000 1.076 74 L CA 0.784 55.524 54.840 -0.166 0.000 0.749 74 L CB -0.396 41.477 42.059 -0.310 0.000 0.893 74 L HN 0.099 nan 8.230 nan 0.000 0.432 75 F N -0.605 119.382 119.950 0.062 0.000 2.748 75 F HA -0.065 4.469 4.527 0.012 0.000 0.299 75 F C 2.395 178.221 175.800 0.044 0.000 1.154 75 F CA 0.641 58.672 58.000 0.052 0.000 1.446 75 F CB -1.176 37.851 39.000 0.045 0.000 1.112 75 F HN -0.009 nan 8.300 nan 0.000 0.584 76 T N -0.545 114.115 114.554 0.177 0.000 2.985 76 T HA 0.042 4.392 4.350 0.000 0.000 0.266 76 T C 1.002 175.759 174.700 0.094 0.000 1.076 76 T CA 0.971 63.140 62.100 0.116 0.000 1.135 76 T CB -0.271 68.644 68.868 0.079 0.000 0.890 76 T HN 0.071 nan 8.240 nan 0.000 0.480 80 I N 4.551 125.222 120.570 0.169 0.000 2.308 80 I HA 0.247 4.417 4.170 0.000 0.000 0.293 80 I C 0.358 176.491 176.117 0.026 0.000 1.078 80 I CA -0.348 61.008 61.300 0.093 0.000 1.292 80 I CB 0.772 38.850 38.000 0.129 0.000 1.423 80 I HN 0.633 nan 8.210 nan 0.000 0.493 81 D N 5.032 125.439 120.400 0.013 0.000 2.305 81 D HA 0.203 4.843 4.640 0.000 0.000 0.206 81 D C 0.549 176.832 176.300 -0.028 0.000 0.974 81 D CA 0.632 54.629 54.000 -0.005 0.000 0.871 81 D CB 0.601 41.405 40.800 0.008 0.000 0.947 81 D HN 0.611 nan 8.370 nan 0.000 0.516 82 A N -0.499 122.298 122.820 -0.039 0.000 2.605 82 A HA 0.572 4.892 4.320 0.000 0.000 0.294 82 A C -1.625 175.910 177.584 -0.080 0.000 1.062 82 A CA -0.558 51.443 52.037 -0.060 0.000 0.682 82 A CB 1.487 20.453 19.000 -0.056 0.000 1.278 82 A HN -0.138 nan 8.150 nan 0.000 0.410 83 V N 1.209 121.060 119.914 -0.104 0.000 2.525 83 V HA 0.599 4.719 4.120 0.000 0.000 0.299 83 V C -0.412 175.576 176.094 -0.176 0.000 1.034 83 V CA -0.327 61.893 62.300 -0.133 0.000 0.863 83 V CB 1.619 33.365 31.823 -0.128 0.000 0.999 83 V HN 0.960 nan 8.190 nan 0.000 0.423 84 E N 2.473 122.518 120.200 -0.258 0.000 2.199 84 E HA 0.576 4.926 4.350 0.000 0.000 0.265 84 E C -1.027 175.211 176.600 -0.603 0.000 0.882 84 E CA -0.447 55.727 56.400 -0.376 0.000 0.759 84 E CB 1.790 31.262 29.700 -0.381 0.000 1.148 84 E HN 0.641 nan 8.360 nan 0.000 0.412 85 T N 5.743 120.032 114.554 -0.442 0.000 2.801 85 T HA 0.204 4.554 4.350 0.000 0.000 0.306 85 T C 0.371 174.873 174.700 -0.330 0.000 1.020 85 T CA -0.421 61.463 62.100 -0.359 0.000 0.948 85 T CB 0.134 68.913 68.868 -0.148 0.000 0.962 85 T HN 0.376 nan 8.240 nan 0.000 0.465 86 F N 1.419 121.314 119.950 -0.091 0.000 2.163 86 F HA 0.110 4.637 4.527 0.001 0.000 0.297 86 F C 1.300 176.964 175.800 -0.227 0.000 1.094 86 F CA 0.413 58.259 58.000 -0.257 0.000 1.290 86 F CB -0.308 38.398 39.000 -0.491 0.000 1.017 86 F HN 0.562 nan 8.300 nan 0.000 0.483 87 H N -1.410 117.834 119.070 0.290 0.000 2.771 87 H HA 0.632 5.188 4.556 0.001 0.000 0.361 87 H C -1.124 174.303 175.328 0.164 0.000 1.108 87 H CA -0.882 55.297 56.048 0.219 0.000 1.201 87 H CB 2.943 32.855 29.762 0.250 0.000 1.681 87 H HN -0.064 nan 8.280 nan 0.000 0.534 88 I N 1.997 122.722 120.570 0.258 0.000 2.656 88 I HA 0.704 4.874 4.170 0.000 0.000 0.292 88 I C -0.967 175.248 176.117 0.165 0.000 1.144 88 I CA -0.151 61.260 61.300 0.185 0.000 1.038 88 I CB 1.738 39.793 38.000 0.092 0.000 1.244 88 I HN 0.788 nan 8.210 nan 0.000 0.420 89 G N 3.645 112.561 108.800 0.194 0.000 2.649 89 G HA2 0.731 4.691 3.960 0.000 0.000 0.290 89 G HA3 0.731 4.691 3.960 0.000 0.000 0.290 89 G C -1.799 173.244 174.900 0.238 0.000 1.426 89 G CA -0.208 44.995 45.100 0.173 0.000 0.794 89 G HN 0.848 nan 8.290 nan 0.000 0.483 90 S N -1.523 114.296 115.700 0.198 0.000 2.565 90 S HA 0.883 5.354 4.470 0.000 0.000 0.269 90 S C -0.955 173.748 174.600 0.173 0.000 1.153 90 S CA -0.598 57.726 58.200 0.206 0.000 0.835 90 S CB 1.838 65.097 63.200 0.098 0.000 1.122 90 S HN 1.337 nan 8.310 nan 0.000 0.462 91 S N 1.366 117.180 115.700 0.189 0.000 2.542 91 S HA 0.604 5.075 4.470 0.000 0.000 0.276 91 S C -0.877 173.796 174.600 0.122 0.000 1.148 91 S CA -0.915 57.367 58.200 0.137 0.000 0.886 91 S CB 1.236 64.516 63.200 0.133 0.000 1.109 91 S HN 0.918 nan 8.310 nan 0.000 0.458 92 N N 1.061 119.808 118.700 0.078 0.000 2.747 92 N HA -0.193 4.548 4.740 0.000 0.000 0.249 92 N C 0.709 176.250 175.510 0.052 0.000 1.107 92 N CA 1.520 54.609 53.050 0.065 0.000 0.707 92 N CB -1.528 37.006 38.487 0.079 0.000 1.054 92 N HN 1.621 nan 8.380 nan 0.000 0.555 93 G N -1.213 107.610 108.800 0.040 0.000 2.143 93 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 93 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 93 G C -0.161 174.740 174.900 0.002 0.000 0.981 93 G CA 0.535 45.647 45.100 0.021 0.000 0.665 93 G HN 0.416 nan 8.290 nan 0.000 0.528 94 L N 0.312 121.528 121.223 -0.011 0.000 2.365 94 L HA 0.706 5.046 4.340 0.000 0.000 0.273 94 L C 0.078 176.828 176.870 -0.199 0.000 1.000 94 L CA -1.323 53.435 54.840 -0.137 0.000 0.819 94 L CB 2.275 44.197 42.059 -0.228 0.000 1.284 94 L HN -0.084 nan 8.230 nan 0.000 0.418 95 V N 2.705 122.498 119.914 -0.201 0.000 2.435 95 V HA 0.396 4.516 4.120 0.000 0.000 0.290 95 V C -0.883 175.119 176.094 -0.153 0.000 1.030 95 V CA -0.514 61.730 62.300 -0.093 0.000 0.881 95 V CB 1.432 33.240 31.823 -0.026 0.000 0.983 95 V HN 0.405 nan 8.190 nan 0.000 0.445 96 Y N 2.046 122.464 120.300 0.198 0.000 2.377 96 Y HA 0.650 5.201 4.550 0.000 0.000 0.339 96 Y C 0.631 176.673 175.900 0.236 0.000 1.011 96 Y CA -0.761 57.476 58.100 0.228 0.000 1.093 96 Y CB 2.211 40.757 38.460 0.144 0.000 1.201 96 Y HN 0.672 nan 8.280 nan 0.000 0.455 97 T N -0.561 114.255 114.554 0.438 0.000 2.848 97 T HA 0.447 4.798 4.350 0.000 0.000 0.285 97 T C -0.975 173.922 174.700 0.329 0.000 0.995 97 T CA -1.051 61.250 62.100 0.335 0.000 0.970 97 T CB 1.747 70.795 68.868 0.301 0.000 0.976 97 T HN 0.670 nan 8.240 nan 0.000 0.441 98 E N 2.837 123.224 120.200 0.311 0.000 2.113 98 E HA 0.499 4.849 4.350 0.000 0.000 0.273 98 E C 0.011 176.761 176.600 0.250 0.000 0.924 98 E CA -0.812 55.794 56.400 0.343 0.000 0.764 98 E CB 0.700 30.690 29.700 0.483 0.000 1.104 98 E HN 0.788 nan 8.360 nan 0.000 0.406 99 R N 1.158 121.768 120.500 0.183 0.000 2.810 99 R HA 0.656 4.996 4.340 0.000 0.000 0.266 99 R C -1.500 174.793 176.300 -0.011 0.000 1.061 99 R CA -0.890 55.141 56.100 -0.116 0.000 0.943 99 R CB 1.171 31.399 30.300 -0.119 0.000 1.237 99 R HN 0.206 nan 8.270 nan 0.000 0.459 100 V N 1.282 121.071 119.914 -0.209 0.000 2.487 100 V HA 0.313 4.433 4.120 0.000 0.000 0.298 100 V C -1.297 174.724 176.094 -0.122 0.000 1.028 100 V CA -0.743 61.519 62.300 -0.064 0.000 0.860 100 V CB 1.851 33.684 31.823 0.017 0.000 0.991 100 V HN 0.669 nan 8.190 nan 0.000 0.427 101 D N 3.047 123.382 120.400 -0.108 0.000 2.256 101 D HA 0.454 5.095 4.640 0.000 0.000 0.240 101 D C -0.407 175.817 176.300 -0.127 0.000 1.062 101 D CA -0.165 53.765 54.000 -0.116 0.000 0.832 101 D CB 2.207 42.934 40.800 -0.121 0.000 1.135 101 D HN 0.229 nan 8.370 nan 0.000 0.484 102 V N 3.700 123.559 119.914 -0.090 0.000 2.368 102 V HA 0.279 4.399 4.120 0.000 0.000 0.266 102 V C 0.153 176.229 176.094 -0.030 0.000 1.045 102 V CA -0.480 61.782 62.300 -0.062 0.000 0.899 102 V CB 0.301 32.099 31.823 -0.041 0.000 1.006 102 V HN 0.324 nan 8.190 nan 0.000 0.470 103 L N 5.828 127.045 121.223 -0.009 0.000 2.329 103 L HA 0.689 5.030 4.340 0.000 0.000 0.279 103 L C -0.011 176.968 176.870 0.182 0.000 1.014 103 L CA -0.598 54.268 54.840 0.044 0.000 0.814 103 L CB 1.865 43.839 42.059 -0.142 0.000 1.257 103 L HN 0.566 nan 8.230 nan 0.000 0.424 104 R N 2.449 123.052 120.500 0.173 0.000 2.480 104 R HA 0.707 5.047 4.340 0.000 0.000 0.306 104 R C -0.777 175.626 176.300 0.171 0.000 0.958 104 R CA -0.482 55.716 56.100 0.164 0.000 0.861 104 R CB 1.795 32.157 30.300 0.104 0.000 1.171 104 R HN 0.753 nan 8.270 nan 0.000 0.445 105 A N 5.256 128.166 122.820 0.150 0.000 2.409 105 A HA 0.222 4.542 4.320 0.000 0.000 0.267 105 A C 1.000 178.626 177.584 0.070 0.000 1.127 105 A CA -0.471 51.624 52.037 0.097 0.000 0.795 105 A CB 0.293 19.305 19.000 0.021 0.000 1.061 105 A HN 0.960 nan 8.150 nan 0.000 0.502 106 L N 2.753 124.017 121.223 0.069 0.000 2.093 106 L HA -0.059 4.282 4.340 0.000 0.000 0.208 106 L C -0.331 176.560 176.870 0.035 0.000 1.085 106 L CA 1.037 55.910 54.840 0.055 0.000 0.755 106 L CB -1.413 40.683 42.059 0.062 0.000 0.904 106 L HN 0.517 nan 8.230 nan 0.000 0.435 107 P HA -0.130 nan 4.420 nan 0.000 0.220 107 P C 1.393 178.697 177.300 0.007 0.000 1.148 107 P CA 1.576 64.683 63.100 0.011 0.000 0.803 107 P CB -0.018 31.681 31.700 -0.001 0.000 0.782 108 T N -7.035 107.524 114.554 0.008 0.000 2.975 108 T HA 0.376 4.726 4.350 0.000 0.000 0.257 108 T C 1.579 176.288 174.700 0.016 0.000 1.003 108 T CA 0.555 62.658 62.100 0.005 0.000 0.932 108 T CB -0.310 68.552 68.868 -0.011 0.000 1.087 108 T HN 0.168 nan 8.240 nan 0.000 0.512 109 G N 1.915 110.732 108.800 0.027 0.000 2.196 109 G HA2 -0.284 3.676 3.960 0.000 0.000 0.268 109 G HA3 -0.284 3.676 3.960 0.000 0.000 0.268 109 G C -0.016 174.911 174.900 0.045 0.000 0.975 109 G CA 0.563 45.684 45.100 0.035 0.000 0.648 109 G HN 0.689 nan 8.290 nan 0.000 0.538 110 K N 0.592 121.020 120.400 0.048 0.000 2.174 110 K HA 0.595 4.916 4.320 0.000 0.000 0.275 110 K C -0.009 176.658 176.600 0.111 0.000 1.015 110 K CA -0.209 56.117 56.287 0.065 0.000 0.933 110 K CB 1.262 33.788 32.500 0.043 0.000 1.025 110 K HN 0.143 nan 8.250 nan 0.000 0.463 111 S N 1.087 116.869 115.700 0.137 0.000 2.607 111 S HA 0.501 4.971 4.470 0.000 0.000 0.303 111 S C -1.596 173.175 174.600 0.286 0.000 1.086 111 S CA -0.705 57.605 58.200 0.185 0.000 0.995 111 S CB 0.895 64.165 63.200 0.115 0.000 1.084 111 S HN 0.514 nan 8.310 nan 0.000 0.507 112 Y N 1.264 121.650 120.300 0.144 0.000 2.479 112 Y HA 0.426 4.977 4.550 0.002 0.000 0.338 112 Y C -1.580 174.358 175.900 0.063 0.000 1.055 112 Y CA -1.039 57.146 58.100 0.142 0.000 1.023 112 Y CB 1.155 39.788 38.460 0.288 0.000 1.287 112 Y HN 0.573 nan 8.280 nan 0.000 0.447 113 N N 4.820 123.185 118.700 -0.558 0.000 2.437 113 N HA 0.290 5.030 4.740 0.000 0.000 0.243 113 N C -1.483 173.629 175.510 -0.664 0.000 1.041 113 N CA -0.295 52.483 53.050 -0.454 0.000 0.940 113 N CB 0.975 39.293 38.487 -0.282 0.000 1.133 113 N HN 0.545 nan 8.380 nan 0.000 0.506 114 L N 1.996 123.019 121.223 -0.333 0.000 2.264 114 L HA 0.409 4.749 4.340 0.000 0.000 0.289 114 L C -0.225 176.610 176.870 -0.057 0.000 1.044 114 L CA -0.211 54.530 54.840 -0.165 0.000 0.807 114 L CB 0.743 42.656 42.059 -0.244 0.000 1.192 114 L HN 0.334 nan 8.230 nan 0.000 0.425 115 S N 6.441 122.183 115.700 0.069 0.000 2.499 115 S HA 0.614 5.084 4.470 0.000 0.000 0.275 115 S C -0.159 174.566 174.600 0.208 0.000 1.257 115 S CA -0.197 58.110 58.200 0.178 0.000 1.050 115 S CB 0.190 63.535 63.200 0.240 0.000 0.937 115 S HN 0.494 nan 8.310 nan 0.000 0.490 116 I N 3.043 123.742 120.570 0.215 0.000 2.647 116 I HA 0.428 4.598 4.170 0.000 0.000 0.295 116 I C -1.191 175.099 176.117 0.289 0.000 1.078 116 I CA -0.880 60.580 61.300 0.267 0.000 1.048 116 I CB 1.935 40.056 38.000 0.203 0.000 1.239 116 I HN 0.348 nan 8.210 nan 0.000 0.421 117 L N 4.768 126.179 121.223 0.313 0.000 2.333 117 L HA 0.885 5.225 4.340 0.000 0.000 0.280 117 L C -0.210 176.876 176.870 0.360 0.000 1.004 117 L CA 0.114 55.128 54.840 0.291 0.000 0.820 117 L CB 1.483 43.653 42.059 0.184 0.000 1.247 117 L HN 0.665 nan 8.230 nan 0.000 0.416 118 G N 3.179 112.210 108.800 0.386 0.000 2.574 118 G HA2 0.646 4.606 3.960 0.000 0.000 0.299 118 G HA3 0.646 4.606 3.960 0.000 0.000 0.299 118 G C -2.013 173.073 174.900 0.311 0.000 1.298 118 G CA -0.573 44.754 45.100 0.379 0.000 0.952 118 G HN 0.599 nan 8.290 nan 0.000 0.477 119 V N 0.590 120.576 119.914 0.120 0.000 2.735 119 V HA 0.880 5.000 4.120 0.000 0.000 0.310 119 V C -1.626 174.351 176.094 -0.195 0.000 1.061 119 V CA -0.977 61.313 62.300 -0.017 0.000 0.913 119 V CB 1.594 33.400 31.823 -0.029 0.000 1.005 119 V HN 0.556 nan 8.190 nan 0.000 0.428 120 F N 4.196 124.120 119.950 -0.044 0.000 2.556 120 F HA 0.587 5.114 4.527 0.001 0.000 0.314 120 F C -0.064 175.681 175.800 -0.092 0.000 1.106 120 F CA -0.429 57.550 58.000 -0.035 0.000 0.911 120 F CB 2.089 41.003 39.000 -0.143 0.000 1.190 120 F HN 0.454 nan 8.300 nan 0.000 0.448 121 Q N 3.194 123.056 119.800 0.103 0.000 2.322 121 Q HA 0.659 5.000 4.340 0.000 0.000 0.265 121 Q C -1.934 174.079 176.000 0.022 0.000 0.985 121 Q CA -0.874 54.955 55.803 0.044 0.000 0.849 121 Q CB 1.702 30.466 28.738 0.044 0.000 1.274 121 Q HN 0.682 nan 8.270 nan 0.000 0.449 122 L N 2.658 123.878 121.223 -0.006 0.000 2.341 122 L HA 0.513 4.853 4.340 0.000 0.000 0.278 122 L C -0.598 176.260 176.870 -0.021 0.000 1.005 122 L CA -0.110 54.707 54.840 -0.038 0.000 0.818 122 L CB 2.394 44.414 42.059 -0.066 0.000 1.259 122 L HN 0.581 nan 8.230 nan 0.000 0.418 123 T N 2.154 116.696 114.554 -0.021 0.000 2.815 123 T HA 0.298 4.648 4.350 0.000 0.000 0.289 123 T C -0.212 174.477 174.700 -0.018 0.000 1.000 123 T CA -0.565 61.530 62.100 -0.009 0.000 0.958 123 T CB 0.914 69.787 68.868 0.008 0.000 0.944 123 T HN 0.644 nan 8.240 nan 0.000 0.442 124 E N 1.940 122.130 120.200 -0.017 0.000 2.328 124 E HA -0.288 4.062 4.350 0.000 0.000 0.233 124 E C 1.089 177.667 176.600 -0.037 0.000 1.219 124 E CA 0.660 57.047 56.400 -0.022 0.000 0.717 124 E CB -1.509 28.181 29.700 -0.015 0.000 1.210 124 E HN 1.251 nan 8.360 nan 0.000 0.381 125 G N -0.603 108.169 108.800 -0.047 0.000 2.179 125 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 125 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 125 G C 0.114 174.961 174.900 -0.089 0.000 0.977 125 G CA 0.713 45.775 45.100 -0.065 0.000 0.641 125 G HN 0.132 nan 8.290 nan 0.000 0.533 126 K N 0.126 120.476 120.400 -0.084 0.000 2.203 126 K HA 0.607 4.927 4.320 0.000 0.000 0.251 126 K C 0.500 177.018 176.600 -0.136 0.000 0.944 126 K CA -1.006 55.216 56.287 -0.108 0.000 0.829 126 K CB 1.770 34.236 32.500 -0.057 0.000 1.125 126 K HN 0.231 nan 8.250 nan 0.000 0.430 127 I N 2.384 122.795 120.570 -0.266 0.000 2.452 127 I HA -0.047 4.123 4.170 0.000 0.000 0.287 127 I C 1.507 177.586 176.117 -0.063 0.000 1.079 127 I CA 0.246 61.372 61.300 -0.290 0.000 1.387 127 I CB 0.544 38.068 38.000 -0.793 0.000 1.404 127 I HN 0.699 nan 8.210 nan 0.000 0.522 128 T N 1.096 115.659 114.554 0.015 0.000 3.022 128 T HA 0.306 4.656 4.350 0.000 0.000 0.250 128 T C 0.614 175.389 174.700 0.124 0.000 1.060 128 T CA -0.077 62.074 62.100 0.086 0.000 1.013 128 T CB 0.462 69.369 68.868 0.064 0.000 0.982 128 T HN 0.711 nan 8.240 nan 0.000 0.508 129 G N 0.207 109.083 108.800 0.128 0.000 2.759 129 G HA2 0.462 4.422 3.960 0.000 0.000 0.297 129 G HA3 0.462 4.422 3.960 0.000 0.000 0.297 129 G C -2.559 172.476 174.900 0.226 0.000 1.434 129 G CA -0.867 44.326 45.100 0.155 0.000 0.980 129 G HN 0.261 nan 8.290 nan 0.000 0.531 130 W N 2.993 124.305 121.300 0.020 0.000 3.132 130 W HA 0.722 5.387 4.660 0.008 0.000 0.337 130 W C -1.252 175.239 176.519 -0.046 0.000 1.082 130 W CA -1.728 55.547 57.345 -0.117 0.000 1.242 130 W CB 1.279 30.749 29.460 0.018 0.000 1.354 130 W HN 0.516 nan 8.180 nan 0.000 0.461 131 R N 4.250 124.738 120.500 -0.020 0.000 2.476 131 R HA 0.341 4.682 4.340 0.000 0.000 0.305 131 R C -1.285 174.975 176.300 -0.067 0.000 0.965 131 R CA -0.829 55.166 56.100 -0.175 0.000 0.867 131 R CB 2.057 32.334 30.300 -0.039 0.000 1.176 131 R HN 0.210 nan 8.270 nan 0.000 0.447 132 D N 2.048 122.330 120.400 -0.198 0.000 2.278 132 D HA 0.248 4.888 4.640 0.000 0.000 0.245 132 D C -0.953 175.376 176.300 0.048 0.000 1.052 132 D CA -0.135 53.937 54.000 0.120 0.000 0.834 132 D CB 1.273 42.195 40.800 0.202 0.000 1.194 132 D HN 0.274 nan 8.370 nan 0.000 0.481 133 Y N 2.518 122.892 120.300 0.123 0.000 2.352 133 Y HA 0.536 5.090 4.550 0.006 0.000 0.339 133 Y C 0.077 176.080 175.900 0.173 0.000 0.992 133 Y CA -0.862 57.240 58.100 0.003 0.000 1.100 133 Y CB 0.902 39.373 38.460 0.018 0.000 1.192 133 Y HN 0.273 nan 8.280 nan 0.000 0.458 134 F N -1.113 118.917 119.950 0.134 0.000 2.900 134 F HA 0.405 4.925 4.527 -0.011 0.000 0.321 134 F C -1.973 173.878 175.800 0.085 0.000 1.160 134 F CA -1.574 56.493 58.000 0.112 0.000 0.890 134 F CB 1.066 40.119 39.000 0.089 0.000 1.334 134 F HN 0.257 nan 8.300 nan 0.000 0.459 135 D N 1.246 121.857 120.400 0.351 0.000 2.274 135 D HA 0.389 5.029 4.640 0.000 0.000 0.239 135 D C 0.331 176.861 176.300 0.383 0.000 1.104 135 D CA -0.423 53.715 54.000 0.231 0.000 0.840 135 D CB 1.662 42.582 40.800 0.199 0.000 1.100 135 D HN 0.701 nan 8.370 nan 0.000 0.477 136 L N 4.832 126.194 121.223 0.232 0.000 2.162 136 L HA 0.185 4.525 4.340 0.000 0.000 0.205 136 L C 2.098 179.091 176.870 0.206 0.000 1.086 136 L CA 1.289 56.328 54.840 0.332 0.000 0.778 136 L CB -0.455 41.719 42.059 0.191 0.000 0.928 136 L HN 0.514 nan 8.230 nan 0.000 0.446 137 R N 0.211 120.771 120.500 0.100 0.000 2.091 137 R HA -0.217 4.123 4.340 0.000 0.000 0.238 137 R C 2.130 178.426 176.300 -0.007 0.000 1.136 137 R CA 1.901 58.018 56.100 0.029 0.000 0.959 137 R CB -0.358 29.951 30.300 0.015 0.000 0.856 137 R HN 0.723 nan 8.270 nan 0.000 0.437 138 E N -0.378 119.838 120.200 0.028 0.000 2.110 138 E HA -0.235 4.115 4.350 0.000 0.000 0.193 138 E C 1.867 178.251 176.600 -0.360 0.000 0.988 138 E CA 1.092 57.450 56.400 -0.069 0.000 0.804 138 E CB -0.617 29.131 29.700 0.080 0.000 0.745 138 E HN 0.401 nan 8.360 nan 0.000 0.458 139 F N 2.471 122.174 119.950 -0.412 0.000 2.084 139 F HA -0.048 4.474 4.527 -0.008 0.000 0.296 139 F C 1.963 177.582 175.800 -0.301 0.000 1.111 139 F CA 1.689 59.373 58.000 -0.527 0.000 1.224 139 F CB -0.326 38.613 39.000 -0.100 0.000 0.991 139 F HN -0.084 nan 8.300 nan 0.000 0.471 140 E N 0.094 120.066 120.200 -0.380 0.000 2.085 140 E HA -0.248 4.103 4.350 0.000 0.000 0.194 140 E C 2.094 178.507 176.600 -0.311 0.000 0.994 140 E CA 1.809 57.954 56.400 -0.424 0.000 0.801 140 E CB -0.301 29.275 29.700 -0.207 0.000 0.743 140 E HN 0.610 nan 8.360 nan 0.000 0.453 141 E N 0.394 120.458 120.200 -0.226 0.000 2.107 141 E HA -0.123 4.227 4.350 0.000 0.000 0.191 141 E C 2.077 178.577 176.600 -0.165 0.000 0.982 141 E CA 0.707 57.012 56.400 -0.158 0.000 0.809 141 E CB -0.063 29.575 29.700 -0.105 0.000 0.756 141 E HN 0.210 nan 8.360 nan 0.000 0.459 142 A N 1.195 123.869 122.820 -0.244 0.000 1.902 142 A HA -0.137 4.184 4.320 0.000 0.000 0.217 142 A C 2.368 179.898 177.584 -0.090 0.000 1.181 142 A CA 1.759 53.697 52.037 -0.164 0.000 0.623 142 A CB -0.424 18.396 19.000 -0.301 0.000 0.818 142 A HN 0.246 nan 8.150 nan 0.000 0.443 143 V N -4.663 115.146 119.914 -0.175 0.000 3.578 143 V HA 0.237 4.357 4.120 0.000 0.000 0.290 143 V C -0.256 175.753 176.094 -0.142 0.000 1.376 143 V CA 0.495 62.721 62.300 -0.123 0.000 1.083 143 V CB -0.400 31.351 31.823 -0.120 0.000 0.911 143 V HN 0.426 nan 8.190 nan 0.000 0.433 144 D N 0.418 120.722 120.400 -0.161 0.000 2.746 144 D HA -0.162 4.478 4.640 0.000 0.000 0.236 144 D C -0.488 175.731 176.300 -0.136 0.000 1.129 144 D CA 1.265 55.191 54.000 -0.123 0.000 0.691 144 D CB -1.113 39.643 40.800 -0.072 0.000 1.077 144 D HN 0.568 nan 8.370 nan 0.000 0.432 145 L N 0.620 121.718 121.223 -0.208 0.000 2.442 145 L HA 0.384 4.724 4.340 0.000 0.000 0.261 145 L C -2.289 174.460 176.870 -0.203 0.000 1.000 145 L CA -1.546 53.177 54.840 -0.196 0.000 0.882 145 L CB 1.534 43.446 42.059 -0.246 0.000 1.207 145 L HN -0.291 nan 8.230 nan 0.000 0.443 146 P HA 0.033 nan 4.420 nan 0.000 0.249 146 P C 0.846 178.101 177.300 -0.075 0.000 1.737 146 P CA -0.202 62.838 63.100 -0.100 0.000 1.128 146 P CB 0.585 32.243 31.700 -0.070 0.000 1.942 147 L N 2.670 123.846 121.223 -0.080 0.000 2.012 147 L HA -0.124 4.216 4.340 0.000 0.000 0.210 147 L C 2.490 179.350 176.870 -0.017 0.000 1.073 147 L CA 1.974 56.795 54.840 -0.031 0.000 0.748 147 L CB -0.505 41.565 42.059 0.018 0.000 0.891 147 L HN 0.105 nan 8.230 nan 0.000 0.431 148 R N -1.343 119.147 120.500 -0.016 0.000 2.072 148 R HA 0.295 4.635 4.340 0.000 0.000 0.214 148 R C 0.689 176.971 176.300 -0.030 0.000 1.168 148 R CA 0.780 56.866 56.100 -0.023 0.000 1.020 148 R CB 0.045 30.332 30.300 -0.022 0.000 0.914 148 R HN 0.505 nan 8.270 nan 0.000 0.449 149 G N 0.000 108.779 108.800 -0.034 0.000 5.446 149 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 149 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 149 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925