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 2zh0_1_P DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEX XXXXQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.782 174.700 0.137 0.000 1.109 2 T CA 0.000 62.184 62.100 0.140 0.000 1.349 2 T CB 0.000 68.886 68.868 0.030 0.000 0.612 3 L N 1.260 122.459 121.223 -0.040 0.000 2.476 3 L HA 0.456 4.796 4.340 0.001 0.000 0.255 3 L C 0.436 177.220 176.870 -0.143 0.000 1.218 3 L CA -0.249 54.449 54.840 -0.237 0.000 0.819 3 L CB 0.042 41.953 42.059 -0.247 0.000 1.119 3 L HN 0.664 nan 8.230 nan 0.000 0.485 4 H N -0.573 118.400 119.070 -0.160 0.000 2.504 4 H HA 0.297 4.854 4.556 0.001 0.000 0.322 4 H C 0.751 176.055 175.328 -0.040 0.000 1.055 4 H CA 0.148 56.158 56.048 -0.063 0.000 1.231 4 H CB 1.403 31.145 29.762 -0.035 0.000 1.417 4 H HN 0.609 nan 8.280 nan 0.000 0.472 5 K N 2.997 123.444 120.400 0.079 0.000 2.103 5 K HA -0.180 4.141 4.320 0.001 0.000 0.207 5 K C 1.553 178.190 176.600 0.062 0.000 1.048 5 K CA 2.151 58.463 56.287 0.042 0.000 0.930 5 K CB -0.333 32.178 32.500 0.018 0.000 0.716 5 K HN 0.733 nan 8.250 nan 0.000 0.444 6 E N -0.157 120.111 120.200 0.113 0.000 2.230 6 E HA 0.007 4.358 4.350 0.001 0.000 0.192 6 E C 1.294 177.964 176.600 0.117 0.000 0.987 6 E CA 0.895 57.350 56.400 0.093 0.000 0.841 6 E CB 0.302 30.058 29.700 0.094 0.000 0.783 6 E HN 0.710 nan 8.360 nan 0.000 0.481 7 R N 0.916 121.519 120.500 0.172 0.000 2.935 7 R HA 0.359 4.700 4.340 0.001 0.000 0.354 7 R C -0.275 176.136 176.300 0.185 0.000 1.206 7 R CA -0.339 55.950 56.100 0.314 0.000 1.082 7 R CB 0.103 30.643 30.300 0.400 0.000 1.431 7 R HN -0.167 nan 8.270 nan 0.000 0.582 8 R N 1.309 121.815 120.500 0.010 0.000 2.387 8 R HA 0.098 4.439 4.340 0.001 0.000 0.321 8 R C 1.252 177.426 176.300 -0.210 0.000 1.174 8 R CA -0.072 55.974 56.100 -0.091 0.000 1.002 8 R CB 0.311 30.563 30.300 -0.081 0.000 1.028 8 R HN 0.369 nan 8.270 nan 0.000 0.482 9 I N 2.308 122.718 120.570 -0.267 0.000 2.248 9 I HA -0.271 3.900 4.170 0.001 0.000 0.248 9 I C 1.881 177.836 176.117 -0.269 0.000 1.107 9 I CA 1.884 62.927 61.300 -0.429 0.000 1.373 9 I CB 0.004 37.860 38.000 -0.241 0.000 1.055 9 I HN 0.772 nan 8.210 nan 0.000 0.418 10 G N 0.331 109.038 108.800 -0.155 0.000 2.404 10 G HA2 -0.256 3.704 3.960 0.001 0.000 0.214 10 G HA3 -0.256 3.704 3.960 0.001 0.000 0.214 10 G C 1.771 176.616 174.900 -0.092 0.000 1.189 10 G CA 0.633 45.680 45.100 -0.089 0.000 0.789 10 G HN 0.328 nan 8.290 nan 0.000 0.533 11 R N 0.283 120.720 120.500 -0.104 0.000 2.070 11 R HA 0.025 4.365 4.340 0.001 0.000 0.233 11 R C 2.619 178.852 176.300 -0.113 0.000 1.137 11 R CA 1.265 57.310 56.100 -0.091 0.000 0.945 11 R CB -0.600 29.650 30.300 -0.083 0.000 0.845 11 R HN 0.383 nan 8.270 nan 0.000 0.430 12 L N 1.267 122.386 121.223 -0.173 0.000 2.081 12 L HA -0.219 4.121 4.340 0.001 0.000 0.212 12 L C 2.730 179.487 176.870 -0.187 0.000 1.080 12 L CA 1.954 56.664 54.840 -0.216 0.000 0.754 12 L CB -0.497 41.328 42.059 -0.390 0.000 0.893 12 L HN 0.400 nan 8.230 nan 0.000 0.433 13 S N -1.354 114.239 115.700 -0.178 0.000 2.406 13 S HA -0.075 4.395 4.470 0.001 0.000 0.228 13 S C 1.828 176.404 174.600 -0.041 0.000 1.020 13 S CA 0.867 59.002 58.200 -0.108 0.000 0.965 13 S CB -0.501 62.648 63.200 -0.086 0.000 0.798 13 S HN 0.180 nan 8.310 nan 0.000 0.488 14 V N 1.274 121.173 119.914 -0.026 0.000 2.407 14 V HA 0.051 4.172 4.120 0.001 0.000 0.245 14 V C 2.405 178.494 176.094 -0.008 0.000 1.041 14 V CA 1.178 63.494 62.300 0.026 0.000 1.040 14 V CB -0.756 31.097 31.823 0.050 0.000 0.671 14 V HN 0.374 nan 8.190 nan 0.000 0.455 15 L N -0.340 120.858 121.223 -0.042 0.000 2.217 15 L HA -0.005 4.335 4.340 0.001 0.000 0.211 15 L C 2.067 178.904 176.870 -0.055 0.000 1.107 15 L CA 1.407 56.216 54.840 -0.053 0.000 0.783 15 L CB -0.550 41.474 42.059 -0.059 0.000 0.919 15 L HN 0.310 nan 8.230 nan 0.000 0.442 16 L N -0.501 120.687 121.223 -0.058 0.000 2.141 16 L HA -0.107 4.233 4.340 0.001 0.000 0.209 16 L C 1.801 178.645 176.870 -0.044 0.000 1.094 16 L CA 1.878 56.686 54.840 -0.054 0.000 0.763 16 L CB -0.355 41.666 42.059 -0.064 0.000 0.908 16 L HN 0.386 nan 8.230 nan 0.000 0.437 17 L N -3.707 117.493 121.223 -0.039 0.000 2.728 17 L HA 0.237 4.578 4.340 0.001 0.000 0.238 17 L C 1.383 178.222 176.870 -0.052 0.000 1.143 17 L CA 0.074 54.897 54.840 -0.029 0.000 0.937 17 L CB 0.017 42.073 42.059 -0.005 0.000 1.225 17 L HN 0.151 nan 8.230 nan 0.000 0.507 18 L N 1.014 122.177 121.223 -0.100 0.000 2.513 18 L HA 0.227 4.567 4.340 0.001 0.000 0.222 18 L C -0.168 176.626 176.870 -0.127 0.000 1.096 18 L CA 0.317 55.035 54.840 -0.204 0.000 0.857 18 L CB 0.170 42.119 42.059 -0.183 0.000 1.026 18 L HN 0.661 nan 8.230 nan 0.000 0.469 19 N N -1.807 116.853 118.700 -0.067 0.000 2.571 19 N HA 0.344 5.085 4.740 0.001 0.000 0.273 19 N C -1.011 174.484 175.510 -0.025 0.000 1.340 19 N CA -0.821 52.205 53.050 -0.039 0.000 0.789 19 N CB 1.086 39.551 38.487 -0.037 0.000 1.514 19 N HN -0.226 nan 8.380 nan 0.000 0.499 27 V N 1.895 121.814 119.914 0.007 0.000 2.380 27 V HA -0.317 3.803 4.120 0.001 0.000 0.251 27 V C 2.260 178.376 176.094 0.036 0.000 1.063 27 V CA 2.529 64.840 62.300 0.017 0.000 1.055 27 V CB -0.535 31.292 31.823 0.006 0.000 0.657 27 V HN 0.694 nan 8.190 nan 0.000 0.455 28 E N 0.713 120.930 120.200 0.028 0.000 2.015 28 E HA -0.109 4.241 4.350 0.001 0.000 0.191 28 E C 2.556 179.184 176.600 0.046 0.000 0.991 28 E CA 1.620 58.040 56.400 0.033 0.000 0.802 28 E CB -0.606 29.107 29.700 0.022 0.000 0.759 28 E HN 0.729 nan 8.360 nan 0.000 0.447 29 E N 0.755 120.981 120.200 0.043 0.000 2.153 29 E HA -0.128 4.222 4.350 0.001 0.000 0.194 29 E C 1.959 178.618 176.600 0.099 0.000 0.988 29 E CA 1.340 57.773 56.400 0.055 0.000 0.811 29 E CB -0.895 28.829 29.700 0.041 0.000 0.746 29 E HN 0.228 nan 8.360 nan 0.000 0.466 30 L N -0.314 120.976 121.223 0.113 0.000 2.240 30 L HA -0.029 4.312 4.340 0.001 0.000 0.211 30 L C 2.561 179.584 176.870 0.255 0.000 1.106 30 L CA 1.287 56.256 54.840 0.216 0.000 0.793 30 L CB 0.034 42.158 42.059 0.109 0.000 0.927 30 L HN 0.343 nan 8.230 nan 0.000 0.446 31 E N -0.670 119.617 120.200 0.145 0.000 2.299 31 E HA -0.122 4.228 4.350 0.001 0.000 0.193 31 E C 2.114 178.756 176.600 0.070 0.000 0.998 31 E CA 0.230 56.696 56.400 0.110 0.000 0.851 31 E CB 0.257 30.002 29.700 0.075 0.000 0.795 31 E HN 0.216 nan 8.360 nan 0.000 0.492 32 R N 1.097 121.637 120.500 0.067 0.000 2.057 32 R HA -0.003 4.337 4.340 0.001 0.000 0.229 32 R C 0.172 176.488 176.300 0.027 0.000 1.136 32 R CA 0.909 57.033 56.100 0.040 0.000 0.952 32 R CB -0.086 30.236 30.300 0.037 0.000 0.848 32 R HN 0.030 nan 8.270 nan 0.000 0.430 33 D N 1.128 121.566 120.400 0.063 0.000 2.402 33 D HA 0.099 4.740 4.640 0.001 0.000 0.235 33 D C 0.026 176.287 176.300 -0.066 0.000 1.226 33 D CA 0.192 54.208 54.000 0.027 0.000 0.918 33 D CB 0.517 41.395 40.800 0.129 0.000 1.043 33 D HN 0.272 nan 8.370 nan 0.000 0.506 34 G N 2.787 111.474 108.800 -0.188 0.000 2.415 34 G HA2 -0.109 3.851 3.960 0.001 0.000 0.295 34 G HA3 -0.109 3.851 3.960 0.001 0.000 0.295 34 G C -0.542 174.110 174.900 -0.414 0.000 0.616 34 G CA -0.010 44.944 45.100 -0.243 0.000 1.931 34 G HN 0.453 nan 8.290 nan 0.000 0.448 35 W N 0.528 121.834 121.300 0.010 0.000 2.656 35 W HA 0.450 5.110 4.660 0.001 0.000 0.327 35 W C 0.354 176.889 176.519 0.026 0.000 1.041 35 W CA -1.204 56.154 57.345 0.021 0.000 1.229 35 W CB 1.716 31.186 29.460 0.017 0.000 1.397 35 W HN 0.034 nan 8.180 nan 0.000 0.479 36 K N 2.759 123.326 120.400 0.279 0.000 2.316 36 K HA 0.450 4.770 4.320 0.001 0.000 0.289 36 K C -0.592 176.117 176.600 0.182 0.000 1.070 36 K CA -0.367 56.030 56.287 0.182 0.000 0.928 36 K CB 0.930 33.513 32.500 0.138 0.000 1.039 36 K HN 0.220 nan 8.250 nan 0.000 0.480 37 V N 2.473 122.468 119.914 0.135 0.000 2.769 37 V HA 0.427 4.548 4.120 0.001 0.000 0.312 37 V C -0.724 175.414 176.094 0.074 0.000 1.061 37 V CA -0.952 61.408 62.300 0.100 0.000 0.931 37 V CB 1.946 33.818 31.823 0.082 0.000 1.010 37 V HN 0.928 nan 8.190 nan 0.000 0.433 38 C N 5.105 124.444 119.300 0.066 0.000 2.642 38 C HA 0.711 5.172 4.460 0.001 0.000 0.344 38 C C -1.137 173.862 174.990 0.015 0.000 1.110 38 C CA -0.412 58.640 59.018 0.057 0.000 1.298 38 C CB 0.241 28.044 27.740 0.106 0.000 1.827 38 C HN 0.915 nan 8.230 nan 0.000 0.467 39 L N 5.278 126.464 121.223 -0.061 0.000 2.334 39 L HA 0.908 5.248 4.340 0.001 0.000 0.276 39 L C 0.633 177.282 176.870 -0.368 0.000 1.014 39 L CA 0.149 54.876 54.840 -0.189 0.000 0.815 39 L CB 1.997 43.973 42.059 -0.139 0.000 1.268 39 L HN 0.945 nan 8.230 nan 0.000 0.428 40 G N 1.865 110.173 108.800 -0.820 0.000 2.660 40 G HA2 0.527 4.487 3.960 0.001 0.000 0.290 40 G HA3 0.527 4.487 3.960 0.001 0.000 0.290 40 G C -1.943 172.305 174.900 -1.088 0.000 1.432 40 G CA -0.585 43.874 45.100 -1.069 0.000 0.807 40 G HN 0.387 nan 8.290 nan 0.000 0.485 41 K N -0.843 119.255 120.400 -0.503 0.000 2.375 41 K HA 0.765 5.086 4.320 0.001 0.000 0.249 41 K C -1.640 175.029 176.600 0.116 0.000 0.942 41 K CA -0.994 55.194 56.287 -0.164 0.000 0.806 41 K CB 3.010 35.446 32.500 -0.106 0.000 1.227 41 K HN 0.510 nan 8.250 nan 0.000 0.430 42 V N 0.605 120.611 119.914 0.154 0.000 2.852 42 V HA 0.675 4.796 4.120 0.001 0.000 0.300 42 V C -1.528 174.587 176.094 0.036 0.000 1.205 42 V CA -0.262 62.117 62.300 0.132 0.000 0.940 42 V CB 1.910 33.847 31.823 0.190 0.000 1.047 42 V HN 0.871 nan 8.190 nan 0.000 0.429 43 G N 3.247 112.046 108.800 -0.002 0.000 2.683 43 G HA2 0.705 4.665 3.960 0.001 0.000 0.299 43 G HA3 0.705 4.665 3.960 0.001 0.000 0.299 43 G C -1.017 173.855 174.900 -0.046 0.000 1.432 43 G CA 0.054 45.133 45.100 -0.035 0.000 0.978 43 G HN 1.137 nan 8.290 nan 0.000 0.513 44 S N 1.568 117.228 115.700 -0.066 0.000 2.625 44 S HA 0.490 4.960 4.470 0.001 0.000 0.271 44 S C 0.623 175.168 174.600 -0.091 0.000 1.161 44 S CA -0.607 57.542 58.200 -0.084 0.000 0.820 44 S CB 1.749 64.879 63.200 -0.117 0.000 1.137 44 S HN 0.633 nan 8.310 nan 0.000 0.470 45 M N 1.400 120.944 119.600 -0.094 0.000 2.465 45 M HA 0.328 4.808 4.480 0.001 0.000 0.249 45 M C -0.869 175.364 176.300 -0.112 0.000 1.130 45 M CA 0.543 55.793 55.300 -0.084 0.000 1.067 45 M CB 0.119 32.684 32.600 -0.059 0.000 1.394 45 M HN 0.466 nan 8.290 nan 0.000 0.483 46 D N 0.113 120.402 120.400 -0.186 0.000 2.350 46 D HA 0.326 4.966 4.640 0.001 0.000 0.245 46 D C 0.307 176.431 176.300 -0.294 0.000 1.036 46 D CA -0.028 53.795 54.000 -0.295 0.000 0.848 46 D CB 1.935 42.350 40.800 -0.641 0.000 1.307 46 D HN 0.163 nan 8.370 nan 0.000 0.469 47 A N 1.746 124.446 122.820 -0.201 0.000 2.014 47 A HA -0.184 4.136 4.320 0.001 0.000 0.218 47 A C 1.598 179.108 177.584 -0.123 0.000 1.163 47 A CA 1.315 53.268 52.037 -0.140 0.000 0.652 47 A CB -0.837 18.112 19.000 -0.084 0.000 0.808 47 A HN 0.755 nan 8.150 nan 0.000 0.449 48 H N -0.931 118.117 119.070 -0.037 0.000 2.491 48 H HA 0.099 4.655 4.556 0.001 0.000 0.290 48 H C 1.532 176.841 175.328 -0.031 0.000 1.050 48 H CA 1.419 57.453 56.048 -0.023 0.000 1.309 48 H CB -0.026 29.733 29.762 -0.004 0.000 1.392 48 H HN 0.249 nan 8.280 nan 0.000 0.554 49 K N 0.732 120.946 120.400 -0.312 0.000 2.103 49 K HA 0.003 4.324 4.320 0.001 0.000 0.204 49 K C 2.241 178.777 176.600 -0.106 0.000 1.052 49 K CA 1.066 57.264 56.287 -0.148 0.000 0.945 49 K CB -0.209 32.161 32.500 -0.216 0.000 0.722 49 K HN 0.295 nan 8.250 nan 0.000 0.443 50 V N 2.144 121.972 119.914 -0.143 0.000 2.295 50 V HA -0.234 3.886 4.120 0.001 0.000 0.246 50 V C 2.378 178.346 176.094 -0.210 0.000 1.049 50 V CA 1.585 63.788 62.300 -0.161 0.000 1.024 50 V CB -0.503 31.230 31.823 -0.151 0.000 0.648 50 V HN 0.174 nan 8.190 nan 0.000 0.447 51 I N 0.680 121.160 120.570 -0.150 0.000 2.226 51 I HA -0.224 3.947 4.170 0.001 0.000 0.245 51 I C 2.651 178.709 176.117 -0.097 0.000 1.100 51 I CA 1.574 62.793 61.300 -0.135 0.000 1.374 51 I CB -0.634 37.329 38.000 -0.062 0.000 1.057 51 I HN 0.267 nan 8.210 nan 0.000 0.413 52 A N 0.673 123.470 122.820 -0.038 0.000 1.930 52 A HA -0.078 4.243 4.320 0.001 0.000 0.217 52 A C 2.536 180.096 177.584 -0.040 0.000 1.175 52 A CA 1.660 53.693 52.037 -0.006 0.000 0.627 52 A CB -0.767 18.262 19.000 0.049 0.000 0.815 52 A HN 0.418 nan 8.150 nan 0.000 0.443 53 A N -0.149 122.621 122.820 -0.084 0.000 1.930 53 A HA -0.028 4.293 4.320 0.001 0.000 0.217 53 A C 2.090 179.558 177.584 -0.194 0.000 1.175 53 A CA 1.459 53.458 52.037 -0.064 0.000 0.627 53 A CB -0.518 18.471 19.000 -0.020 0.000 0.815 53 A HN 0.489 nan 8.150 nan 0.000 0.443 54 I N -0.919 119.358 120.570 -0.488 0.000 2.286 54 I HA -0.193 3.977 4.170 0.001 0.000 0.245 54 I C 2.557 178.559 176.117 -0.191 0.000 1.104 54 I CA 1.514 62.429 61.300 -0.641 0.000 1.397 54 I CB -0.251 37.325 38.000 -0.707 0.000 1.072 54 I HN 0.482 nan 8.210 nan 0.000 0.417 55 E N 0.625 120.758 120.200 -0.112 0.000 2.051 55 E HA -0.207 4.144 4.350 0.001 0.000 0.192 55 E C 2.072 178.682 176.600 0.016 0.000 0.991 55 E CA 1.901 58.287 56.400 -0.023 0.000 0.799 55 E CB 0.085 29.788 29.700 0.005 0.000 0.748 55 E HN 0.397 nan 8.360 nan 0.000 0.449 56 T N 0.668 115.235 114.554 0.021 0.000 2.708 56 T HA -0.140 4.210 4.350 0.001 0.000 0.266 56 T C 1.880 176.625 174.700 0.075 0.000 1.037 56 T CA 1.417 63.546 62.100 0.047 0.000 1.146 56 T CB -0.310 68.587 68.868 0.049 0.000 0.865 56 T HN 0.317 nan 8.240 nan 0.000 0.435 57 A N 1.241 124.133 122.820 0.119 0.000 1.933 57 A HA -0.064 4.257 4.320 0.001 0.000 0.218 57 A C 2.575 180.244 177.584 0.141 0.000 1.175 57 A CA 1.793 53.934 52.037 0.174 0.000 0.628 57 A CB -0.707 18.512 19.000 0.366 0.000 0.814 57 A HN 0.441 nan 8.150 nan 0.000 0.444 58 S N -0.548 115.223 115.700 0.119 0.000 2.428 58 S HA -0.061 4.410 4.470 0.001 0.000 0.230 58 S C 1.873 176.515 174.600 0.070 0.000 1.014 58 S CA 1.321 59.578 58.200 0.094 0.000 0.957 58 S CB -0.080 63.160 63.200 0.067 0.000 0.784 58 S HN 0.617 nan 8.310 nan 0.000 0.499 59 K N 1.269 121.705 120.400 0.061 0.000 2.166 59 K HA 0.045 4.366 4.320 0.001 0.000 0.201 59 K C 2.720 179.350 176.600 0.050 0.000 1.052 59 K CA 1.056 57.373 56.287 0.051 0.000 0.969 59 K CB -0.204 32.323 32.500 0.045 0.000 0.761 59 K HN 0.303 nan 8.250 nan 0.000 0.459 60 K N 1.501 121.933 120.400 0.054 0.000 1.985 60 K HA -0.064 4.256 4.320 0.001 0.000 0.210 60 K C 1.390 178.018 176.600 0.047 0.000 1.047 60 K CA 1.682 57.998 56.287 0.048 0.000 0.932 60 K CB -1.150 31.381 32.500 0.051 0.000 0.716 60 K HN 0.405 nan 8.250 nan 0.000 0.439 61 S N -0.482 115.252 115.700 0.056 0.000 2.579 61 S HA 0.408 4.879 4.470 0.001 0.000 0.275 61 S C 1.220 175.853 174.600 0.055 0.000 1.345 61 S CA -0.284 57.948 58.200 0.054 0.000 1.031 61 S CB 1.307 64.544 63.200 0.061 0.000 0.892 61 S HN 0.709 nan 8.310 nan 0.000 0.529 62 G N 1.096 109.927 108.800 0.051 0.000 3.340 62 G HA2 0.252 4.213 3.960 0.001 0.000 0.240 62 G HA3 0.252 4.213 3.960 0.001 0.000 0.240 62 G C 0.694 175.629 174.900 0.059 0.000 1.327 62 G CA -0.208 44.922 45.100 0.050 0.000 1.170 62 G HN 0.585 nan 8.290 nan 0.000 0.520 63 V N 0.586 120.540 119.914 0.068 0.000 2.255 63 V HA 0.058 4.178 4.120 0.001 0.000 0.243 63 V C 1.217 177.353 176.094 0.069 0.000 1.038 63 V CA 1.673 64.021 62.300 0.080 0.000 1.008 63 V CB -0.446 31.431 31.823 0.090 0.000 0.645 63 V HN 0.576 nan 8.190 nan 0.000 0.449 64 I N -2.731 117.874 120.570 0.058 0.000 2.785 64 I HA 0.516 4.687 4.170 0.001 0.000 0.302 64 I C -0.302 175.839 176.117 0.040 0.000 1.069 64 I CA -0.900 60.427 61.300 0.045 0.000 1.045 64 I CB 1.495 39.516 38.000 0.036 0.000 1.236 64 I HN 0.025 nan 8.210 nan 0.000 0.429 65 Q N 1.913 121.734 119.800 0.034 0.000 2.361 65 Q HA 0.130 4.471 4.340 0.001 0.000 0.276 65 Q C 0.741 176.763 176.000 0.037 0.000 1.022 65 Q CA 0.034 55.858 55.803 0.034 0.000 0.898 65 Q CB 1.051 29.807 28.738 0.030 0.000 1.246 65 Q HN 0.837 nan 8.270 nan 0.000 0.410 66 S N 1.389 117.111 115.700 0.037 0.000 2.470 66 S HA -0.047 4.423 4.470 0.001 0.000 0.225 66 S C -0.285 174.339 174.600 0.041 0.000 1.006 66 S CA 0.403 58.627 58.200 0.039 0.000 0.934 66 S CB 0.307 63.527 63.200 0.034 0.000 0.778 66 S HN 0.516 nan 8.310 nan 0.000 0.517 67 E N 0.591 120.813 120.200 0.038 0.000 2.313 67 E HA 0.589 4.939 4.350 0.001 0.000 0.272 67 E C 0.644 177.274 176.600 0.050 0.000 1.038 67 E CA 0.107 56.530 56.400 0.038 0.000 0.863 67 E CB 0.635 30.352 29.700 0.030 0.000 1.060 67 E HN 0.291 nan 8.360 nan 0.000 0.402 68 G N 0.657 109.493 108.800 0.060 0.000 2.828 68 G HA2 -0.332 3.628 3.960 0.001 0.000 0.463 68 G HA3 -0.332 3.628 3.960 0.001 0.000 0.463 68 G C -0.303 174.687 174.900 0.151 0.000 1.394 68 G CA 0.179 45.330 45.100 0.086 0.000 0.862 68 G HN 0.695 nan 8.290 nan 0.000 0.540 69 Y N 0.118 120.420 120.300 0.003 0.000 2.535 69 Y HA 0.227 4.778 4.550 0.001 0.000 0.266 69 Y C 2.914 178.837 175.900 0.038 0.000 1.088 69 Y CA 1.026 59.132 58.100 0.010 0.000 1.285 69 Y CB 0.048 38.497 38.460 -0.018 0.000 1.166 69 Y HN 0.715 nan 8.280 nan 0.000 0.525 70 R N 1.206 121.671 120.500 -0.057 0.000 2.143 70 R HA -0.253 4.087 4.340 0.001 0.000 0.239 70 R C 1.711 177.938 176.300 -0.122 0.000 1.126 70 R CA 2.797 58.824 56.100 -0.122 0.000 0.927 70 R CB -0.355 29.920 30.300 -0.040 0.000 0.860 70 R HN 0.459 nan 8.270 nan 0.000 0.433 71 E N -0.435 119.729 120.200 -0.061 0.000 2.208 71 E HA -0.115 4.236 4.350 0.001 0.000 0.193 71 E C 1.983 178.557 176.600 -0.044 0.000 0.988 71 E CA 1.008 57.380 56.400 -0.046 0.000 0.828 71 E CB -0.018 29.676 29.700 -0.011 0.000 0.763 71 E HN 0.324 nan 8.360 nan 0.000 0.478 72 S N 0.067 115.745 115.700 -0.035 0.000 2.402 72 S HA -0.172 4.298 4.470 0.001 0.000 0.229 72 S C 1.946 176.517 174.600 -0.048 0.000 1.021 72 S CA 0.838 59.037 58.200 -0.001 0.000 0.974 72 S CB -0.173 63.079 63.200 0.087 0.000 0.800 72 S HN 0.389 nan 8.310 nan 0.000 0.484 73 H N 0.389 119.252 119.070 -0.344 0.000 2.395 73 H HA 0.127 4.683 4.556 0.001 0.000 0.299 73 H C 2.135 177.404 175.328 -0.098 0.000 1.070 73 H CA 1.194 57.023 56.048 -0.365 0.000 1.356 73 H CB -0.229 29.083 29.762 -0.750 0.000 1.401 73 H HN 0.506 nan 8.280 nan 0.000 0.524 74 A N 0.955 123.691 122.820 -0.141 0.000 2.015 74 A HA -0.104 4.217 4.320 0.001 0.000 0.219 74 A C 2.369 179.889 177.584 -0.107 0.000 1.163 74 A CA 1.003 52.936 52.037 -0.173 0.000 0.646 74 A CB -0.525 18.360 19.000 -0.192 0.000 0.806 74 A HN 0.404 nan 8.150 nan 0.000 0.448 75 L N -2.095 119.087 121.223 -0.068 0.000 2.131 75 L HA 0.013 4.354 4.340 0.001 0.000 0.206 75 L C 2.193 179.032 176.870 -0.051 0.000 1.087 75 L CA 1.745 56.562 54.840 -0.039 0.000 0.767 75 L CB -0.694 41.358 42.059 -0.012 0.000 0.917 75 L HN 0.509 nan 8.230 nan 0.000 0.441 76 Y N -0.811 119.377 120.300 -0.186 0.000 2.163 76 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 76 Y C 2.668 178.408 175.900 -0.266 0.000 1.136 76 Y CA 2.012 59.967 58.100 -0.242 0.000 1.147 76 Y CB -0.216 38.058 38.460 -0.310 0.000 0.987 76 Y HN 0.296 nan 8.280 nan 0.000 0.509 77 H N -0.657 118.345 119.070 -0.114 0.000 2.457 77 H HA 0.002 4.558 4.556 0.001 0.000 0.294 77 H C 2.229 177.475 175.328 -0.136 0.000 1.064 77 H CA 1.021 56.980 56.048 -0.149 0.000 1.330 77 H CB -0.325 29.330 29.762 -0.178 0.000 1.395 77 H HN 0.522 nan 8.280 nan 0.000 0.541 78 A N 0.402 123.209 122.820 -0.022 0.000 1.968 78 A HA -0.104 4.216 4.320 0.001 0.000 0.217 78 A C 2.519 180.070 177.584 -0.055 0.000 1.169 78 A CA 1.654 53.685 52.037 -0.010 0.000 0.638 78 A CB -0.536 18.465 19.000 0.002 0.000 0.812 78 A HN 0.336 nan 8.150 nan 0.000 0.446 79 T N 0.054 114.522 114.554 -0.143 0.000 2.812 79 T HA -0.087 4.263 4.350 0.001 0.000 0.264 79 T C 1.998 176.562 174.700 -0.226 0.000 1.042 79 T CA 1.394 63.378 62.100 -0.194 0.000 1.140 79 T CB -0.245 68.466 68.868 -0.263 0.000 0.870 79 T HN 0.286 nan 8.240 nan 0.000 0.445 80 M N 1.126 120.532 119.600 -0.324 0.000 2.080 80 M HA -0.101 4.380 4.480 0.001 0.000 0.260 80 M C 2.331 178.578 176.300 -0.089 0.000 1.068 80 M CA 1.599 56.728 55.300 -0.285 0.000 1.109 80 M CB -0.860 31.561 32.600 -0.299 0.000 1.342 80 M HN 0.323 nan 8.290 nan 0.000 0.405 81 E N -0.032 120.182 120.200 0.024 0.000 2.106 81 E HA -0.107 4.244 4.350 0.001 0.000 0.192 81 E C 1.973 178.650 176.600 0.128 0.000 0.984 81 E CA 1.240 57.731 56.400 0.151 0.000 0.806 81 E CB 0.043 29.810 29.700 0.111 0.000 0.750 81 E HN 0.485 nan 8.360 nan 0.000 0.458 82 A N 0.334 123.181 122.820 0.045 0.000 1.968 82 A HA -0.086 4.235 4.320 0.001 0.000 0.217 82 A C 2.032 179.634 177.584 0.030 0.000 1.169 82 A CA 0.685 52.750 52.037 0.047 0.000 0.638 82 A CB -0.388 18.625 19.000 0.022 0.000 0.812 82 A HN 0.220 nan 8.150 nan 0.000 0.446 83 L N -1.389 119.807 121.223 -0.046 0.000 2.362 83 L HA -0.162 4.178 4.340 0.001 0.000 0.219 83 L C 2.298 179.121 176.870 -0.078 0.000 1.134 83 L CA 0.988 55.772 54.840 -0.094 0.000 0.807 83 L CB -0.489 41.462 42.059 -0.181 0.000 0.927 83 L HN 0.515 nan 8.230 nan 0.000 0.447 84 H N -0.996 118.076 119.070 0.003 0.000 2.353 84 H HA -0.113 4.443 4.556 0.001 0.000 0.300 84 H C 2.254 177.605 175.328 0.038 0.000 1.090 84 H CA 1.332 57.391 56.048 0.019 0.000 1.327 84 H CB -0.107 29.668 29.762 0.022 0.000 1.383 84 H HN 0.333 nan 8.280 nan 0.000 0.508 85 G N -0.263 108.643 108.800 0.178 0.000 2.432 85 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 85 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 85 G C 1.707 176.690 174.900 0.138 0.000 1.135 85 G CA 1.075 46.267 45.100 0.153 0.000 0.767 85 G HN 0.254 nan 8.290 nan 0.000 0.550 86 V N 1.404 121.375 119.914 0.095 0.000 2.379 86 V HA -0.119 4.002 4.120 0.001 0.000 0.245 86 V C 3.204 179.325 176.094 0.046 0.000 1.044 86 V CA 2.383 64.717 62.300 0.057 0.000 1.036 86 V CB -0.553 31.272 31.823 0.002 0.000 0.664 86 V HN 0.629 nan 8.190 nan 0.000 0.453 87 T N -2.812 111.762 114.554 0.033 0.000 3.031 87 T HA 0.033 4.384 4.350 0.001 0.000 0.254 87 T C 0.992 175.730 174.700 0.062 0.000 1.060 87 T CA 0.024 62.137 62.100 0.022 0.000 1.135 87 T CB -0.163 68.690 68.868 -0.026 0.000 0.896 87 T HN 0.369 nan 8.240 nan 0.000 0.472 88 R N 1.503 122.063 120.500 0.100 0.000 3.146 88 R HA -0.102 4.238 4.340 0.001 0.000 0.250 88 R C 0.972 177.328 176.300 0.094 0.000 0.912 88 R CA 0.215 56.379 56.100 0.107 0.000 0.633 88 R CB -1.839 28.517 30.300 0.094 0.000 1.180 88 R HN 0.863 nan 8.270 nan 0.000 0.464 89 G N -0.675 108.197 108.800 0.121 0.000 2.483 89 G HA2 -0.175 3.785 3.960 0.001 0.000 0.196 89 G HA3 -0.175 3.785 3.960 0.001 0.000 0.196 89 G C -1.029 173.927 174.900 0.093 0.000 2.335 89 G CA -0.295 44.863 45.100 0.096 0.000 1.576 89 G HN 0.208 nan 8.290 nan 0.000 0.499 90 E N 0.895 121.130 120.200 0.057 0.000 2.145 90 E HA 0.486 4.836 4.350 0.001 0.000 0.270 90 E C -0.339 176.261 176.600 0.001 0.000 0.906 90 E CA -0.729 55.692 56.400 0.033 0.000 0.761 90 E CB 1.783 31.498 29.700 0.025 0.000 1.116 90 E HN 0.441 nan 8.360 nan 0.000 0.408 91 M N 4.533 124.114 119.600 -0.031 0.000 3.709 91 M HA 0.153 4.634 4.480 0.001 0.000 0.197 91 M C -1.266 175.005 176.300 -0.049 0.000 1.511 91 M CA 0.325 55.576 55.300 -0.082 0.000 1.688 91 M CB -0.544 31.965 32.600 -0.151 0.000 1.109 91 M HN 0.312 nan 8.290 nan 0.000 0.561 92 L N 0.917 122.120 121.223 -0.033 0.000 2.409 92 L HA 0.466 4.807 4.340 0.001 0.000 0.262 92 L C -0.173 176.677 176.870 -0.033 0.000 0.992 92 L CA -0.709 54.116 54.840 -0.025 0.000 0.817 92 L CB 2.254 44.308 42.059 -0.009 0.000 1.350 92 L HN 0.445 nan 8.230 nan 0.000 0.411 93 L N 0.802 122.001 121.223 -0.040 0.000 3.076 93 L HA 0.339 4.679 4.340 0.001 0.000 0.173 93 L C 2.090 178.936 176.870 -0.040 0.000 1.343 93 L CA 0.795 55.605 54.840 -0.049 0.000 0.894 93 L CB -0.557 41.460 42.059 -0.069 0.000 1.372 93 L HN 0.813 nan 8.230 nan 0.000 0.565 94 G N -0.582 108.194 108.800 -0.041 0.000 2.443 94 G HA2 -0.162 3.799 3.960 0.001 0.000 0.219 94 G HA3 -0.162 3.799 3.960 0.001 0.000 0.219 94 G C 1.528 176.418 174.900 -0.016 0.000 1.131 94 G CA 0.844 45.926 45.100 -0.031 0.000 0.775 94 G HN 0.303 nan 8.290 nan 0.000 0.547 95 S N -0.061 115.632 115.700 -0.011 0.000 2.515 95 S HA 0.147 4.618 4.470 0.001 0.000 0.231 95 S C 1.396 175.994 174.600 -0.003 0.000 0.987 95 S CA 0.346 58.545 58.200 -0.002 0.000 0.936 95 S CB 0.004 63.207 63.200 0.005 0.000 0.766 95 S HN 0.273 nan 8.310 nan 0.000 0.528 96 L N 1.217 122.435 121.223 -0.008 0.000 3.202 96 L HA 0.395 4.736 4.340 0.001 0.000 0.278 96 L C -0.332 176.531 176.870 -0.011 0.000 1.268 96 L CA -0.263 54.574 54.840 -0.006 0.000 1.034 96 L CB 0.447 42.504 42.059 -0.003 0.000 1.407 96 L HN 0.095 nan 8.230 nan 0.000 0.581 97 L N 1.962 123.176 121.223 -0.014 0.000 3.632 97 L HA -0.246 4.095 4.340 0.001 0.000 0.510 97 L C 0.150 177.003 176.870 -0.028 0.000 1.299 97 L CA 1.094 55.923 54.840 -0.019 0.000 0.829 97 L CB -0.839 41.212 42.059 -0.013 0.000 1.559 97 L HN 0.687 nan 8.230 nan 0.000 0.857 98 R N -1.120 119.358 120.500 -0.037 0.000 2.752 98 R HA 0.894 5.235 4.340 0.001 0.000 0.271 98 R C -0.883 175.381 176.300 -0.060 0.000 1.026 98 R CA -0.368 55.700 56.100 -0.053 0.000 0.901 98 R CB 2.097 32.362 30.300 -0.059 0.000 1.243 98 R HN 0.089 nan 8.270 nan 0.000 0.463 99 T N 0.018 114.528 114.554 -0.074 0.000 2.816 99 T HA 0.611 4.961 4.350 0.001 0.000 0.299 99 T C -1.305 173.340 174.700 -0.091 0.000 1.230 99 T CA -0.328 61.726 62.100 -0.077 0.000 1.007 99 T CB 1.820 70.648 68.868 -0.067 0.000 1.289 99 T HN 0.735 nan 8.240 nan 0.000 0.508 100 V N -0.499 119.361 119.914 -0.090 0.000 3.001 100 V HA 1.026 5.146 4.120 0.001 0.000 0.314 100 V C 0.117 176.153 176.094 -0.096 0.000 1.099 100 V CA -0.634 61.606 62.300 -0.101 0.000 0.989 100 V CB 1.825 33.590 31.823 -0.097 0.000 1.040 100 V HN 1.201 nan 8.190 nan 0.000 0.434 101 G N 2.304 111.034 108.800 -0.117 0.000 4.040 101 G HA2 0.591 4.551 3.960 0.001 0.000 0.328 101 G HA3 0.591 4.551 3.960 0.001 0.000 0.328 101 G C -0.851 173.965 174.900 -0.139 0.000 1.503 101 G CA -0.403 44.631 45.100 -0.111 0.000 0.909 101 G HN 0.694 nan 8.290 nan 0.000 0.495 102 L N 1.024 122.191 121.223 -0.094 0.000 2.375 102 L HA 0.747 5.088 4.340 0.001 0.000 0.268 102 L C 0.567 177.423 176.870 -0.024 0.000 1.058 102 L CA -1.203 53.586 54.840 -0.085 0.000 0.803 102 L CB 1.593 43.640 42.059 -0.021 0.000 1.212 102 L HN 0.455 nan 8.230 nan 0.000 0.451 103 R N 1.334 121.816 120.500 -0.030 0.000 2.740 103 R HA 0.734 5.074 4.340 0.001 0.000 0.282 103 R C -1.478 174.847 176.300 0.041 0.000 0.969 103 R CA -0.671 55.400 56.100 -0.049 0.000 0.918 103 R CB 1.667 31.909 30.300 -0.096 0.000 1.175 103 R HN 0.470 nan 8.270 nan 0.000 0.464 104 F N -0.626 119.316 119.950 -0.013 0.000 2.563 104 F HA 0.885 5.412 4.527 0.001 0.000 0.316 104 F C -1.073 174.727 175.800 -0.000 0.000 1.076 104 F CA -1.402 56.594 58.000 -0.007 0.000 0.921 104 F CB 2.060 41.051 39.000 -0.015 0.000 1.209 104 F HN 0.721 nan 8.300 nan 0.000 0.462 105 A N 2.567 125.493 122.820 0.177 0.000 2.319 105 A HA 0.734 5.054 4.320 0.001 0.000 0.310 105 A C -1.505 176.163 177.584 0.141 0.000 1.152 105 A CA -0.794 51.301 52.037 0.097 0.000 0.783 105 A CB 1.146 20.160 19.000 0.024 0.000 1.184 105 A HN 0.741 nan 8.150 nan 0.000 0.474 106 V N 3.692 123.697 119.914 0.152 0.000 2.347 106 V HA 0.451 4.571 4.120 0.001 0.000 0.280 106 V C -0.504 175.643 176.094 0.088 0.000 1.021 106 V CA -0.345 62.031 62.300 0.126 0.000 0.847 106 V CB 0.950 32.864 31.823 0.152 0.000 0.990 106 V HN 0.776 nan 8.190 nan 0.000 0.444 107 L N 5.408 126.669 121.223 0.064 0.000 2.346 107 L HA 0.703 5.043 4.340 0.001 0.000 0.276 107 L C -0.143 176.824 176.870 0.160 0.000 1.006 107 L CA -0.112 54.763 54.840 0.057 0.000 0.817 107 L CB 1.664 43.656 42.059 -0.112 0.000 1.272 107 L HN 0.644 nan 8.230 nan 0.000 0.421 108 R N 2.535 123.204 120.500 0.281 0.000 2.686 108 R HA 0.838 5.178 4.340 0.001 0.000 0.283 108 R C -0.775 175.844 176.300 0.531 0.000 0.978 108 R CA -0.088 56.221 56.100 0.347 0.000 0.897 108 R CB 2.018 32.447 30.300 0.215 0.000 1.192 108 R HN 0.819 nan 8.270 nan 0.000 0.457 109 G N 1.783 110.868 108.800 0.474 0.000 2.352 109 G HA2 -0.050 3.911 3.960 0.001 0.000 0.283 109 G HA3 -0.050 3.911 3.960 0.001 0.000 0.283 109 G C -1.963 173.091 174.900 0.258 0.000 1.308 109 G CA -0.866 44.349 45.100 0.191 0.000 0.892 109 G HN 0.506 nan 8.290 nan 0.000 0.504 110 N N 1.149 119.806 118.700 -0.072 0.000 2.476 110 N HA 0.624 5.365 4.740 0.001 0.000 0.257 110 N C -1.958 173.565 175.510 0.021 0.000 0.970 110 N CA -2.206 50.922 53.050 0.130 0.000 0.938 110 N CB 2.135 40.696 38.487 0.125 0.000 1.144 110 N HN 0.173 nan 8.380 nan 0.000 0.500 111 P HA 0.200 nan 4.420 nan 0.000 0.249 111 P C -1.147 175.929 177.300 -0.374 0.000 1.544 111 P CA 0.188 63.255 63.100 -0.056 0.000 0.932 111 P CB -0.349 31.227 31.700 -0.207 0.000 1.524 112 Y N -1.479 118.882 120.300 0.101 0.000 2.536 112 Y HA 0.306 4.856 4.550 0.001 0.000 0.347 112 Y C 1.855 177.907 175.900 0.254 0.000 1.000 112 Y CA -0.914 57.273 58.100 0.146 0.000 1.051 112 Y CB 1.440 39.911 38.460 0.019 0.000 1.259 112 Y HN -0.260 nan 8.280 nan 0.000 0.468 113 E N 0.558 121.017 120.200 0.432 0.000 2.038 113 E HA -0.159 4.191 4.350 0.001 0.000 0.195 113 E C 0.443 177.161 176.600 0.197 0.000 1.000 113 E CA 1.158 57.756 56.400 0.330 0.000 0.803 113 E CB -0.024 29.767 29.700 0.151 0.000 0.750 113 E HN 0.411 nan 8.360 nan 0.000 0.448 114 S N 0.754 116.549 115.700 0.159 0.000 2.533 114 S HA -0.053 4.418 4.470 0.001 0.000 0.282 114 S C 0.819 175.486 174.600 0.113 0.000 1.304 114 S CA -0.277 57.984 58.200 0.102 0.000 1.063 114 S CB 0.852 64.088 63.200 0.060 0.000 0.881 114 S HN 0.116 nan 8.310 nan 0.000 0.493 115 E N 3.632 123.879 120.200 0.079 0.000 2.418 115 E HA 0.015 4.365 4.350 0.001 0.000 0.197 115 E C 1.761 178.408 176.600 0.079 0.000 1.026 115 E CA 0.701 57.144 56.400 0.072 0.000 0.862 115 E CB -0.196 29.529 29.700 0.041 0.000 0.799 115 E HN 0.740 nan 8.360 nan 0.000 0.518 116 A N 0.655 123.516 122.820 0.069 0.000 2.119 116 A HA -0.061 4.259 4.320 0.001 0.000 0.216 116 A C 1.784 179.415 177.584 0.078 0.000 1.152 116 A CA 0.500 52.571 52.037 0.056 0.000 0.708 116 A CB -0.075 18.944 19.000 0.031 0.000 0.805 116 A HN 0.054 nan 8.150 nan 0.000 0.460 117 E N -0.180 120.089 120.200 0.116 0.000 2.268 117 E HA 0.116 4.467 4.350 0.001 0.000 0.195 117 E C 1.360 178.178 176.600 0.362 0.000 0.995 117 E CA 0.687 57.214 56.400 0.211 0.000 0.836 117 E CB -0.504 29.259 29.700 0.104 0.000 0.763 117 E HN 0.699 nan 8.360 nan 0.000 0.491 118 G N 1.708 110.664 108.800 0.261 0.000 2.750 118 G HA2 -0.240 3.721 3.960 0.001 0.000 0.228 118 G HA3 -0.240 3.721 3.960 0.001 0.000 0.228 118 G C -0.658 174.443 174.900 0.335 0.000 1.367 118 G CA -0.166 45.058 45.100 0.208 0.000 0.871 118 G HN 0.150 nan 8.290 nan 0.000 0.560 119 D N -0.416 120.109 120.400 0.207 0.000 2.372 119 D HA 0.543 5.183 4.640 0.001 0.000 0.243 119 D C -0.075 176.383 176.300 0.265 0.000 1.121 119 D CA 0.595 54.749 54.000 0.256 0.000 0.898 119 D CB 0.498 41.383 40.800 0.141 0.000 1.202 119 D HN 0.446 nan 8.370 nan 0.000 0.428 120 W N 1.086 122.515 121.300 0.214 0.000 2.962 120 W HA 0.541 5.201 4.660 0.001 0.000 0.341 120 W C -0.610 176.021 176.519 0.187 0.000 1.155 120 W CA -0.868 56.609 57.345 0.221 0.000 1.165 120 W CB 1.068 30.698 29.460 0.283 0.000 1.435 120 W HN 0.098 nan 8.180 nan 0.000 0.546 121 I N 2.264 123.039 120.570 0.342 0.000 2.433 121 I HA 0.753 4.924 4.170 0.001 0.000 0.292 121 I C -0.737 175.497 176.117 0.195 0.000 1.001 121 I CA -0.671 60.757 61.300 0.214 0.000 1.119 121 I CB 1.295 39.356 38.000 0.103 0.000 1.289 121 I HN 0.428 nan 8.210 nan 0.000 0.438 122 A N 6.919 129.819 122.820 0.133 0.000 2.330 122 A HA 0.782 5.102 4.320 0.001 0.000 0.313 122 A C -1.501 176.121 177.584 0.063 0.000 1.124 122 A CA -0.512 51.575 52.037 0.083 0.000 0.774 122 A CB 1.262 20.273 19.000 0.019 0.000 1.198 122 A HN 0.437 nan 8.150 nan 0.000 0.465 123 V N 2.409 122.360 119.914 0.062 0.000 2.378 123 V HA 0.507 4.627 4.120 0.001 0.000 0.288 123 V C 0.066 176.202 176.094 0.072 0.000 1.016 123 V CA -0.322 62.015 62.300 0.061 0.000 0.840 123 V CB 1.505 33.342 31.823 0.024 0.000 0.994 123 V HN 0.864 nan 8.190 nan 0.000 0.431 124 S N 5.896 121.652 115.700 0.095 0.000 2.472 124 S HA 0.773 5.243 4.470 0.001 0.000 0.303 124 S C -0.601 174.080 174.600 0.134 0.000 1.099 124 S CA -0.520 57.745 58.200 0.110 0.000 1.077 124 S CB 1.305 64.562 63.200 0.094 0.000 1.031 124 S HN 0.527 nan 8.310 nan 0.000 0.487 125 L N 3.776 125.073 121.223 0.123 0.000 2.349 125 L HA 0.575 4.916 4.340 0.001 0.000 0.278 125 L C -1.249 175.636 176.870 0.025 0.000 0.996 125 L CA -0.779 54.115 54.840 0.090 0.000 0.825 125 L CB 1.193 43.283 42.059 0.051 0.000 1.243 125 L HN 0.669 nan 8.230 nan 0.000 0.412 126 Y N 2.598 122.783 120.300 -0.192 0.000 2.457 126 Y HA 0.839 5.390 4.550 0.001 0.000 0.343 126 Y C -0.086 175.651 175.900 -0.272 0.000 0.994 126 Y CA -0.339 57.500 58.100 -0.434 0.000 1.031 126 Y CB 2.168 40.329 38.460 -0.499 0.000 1.246 126 Y HN 0.615 nan 8.280 nan 0.000 0.449 127 G N 2.052 110.217 108.800 -1.059 0.000 2.539 127 G HA2 0.431 4.391 3.960 0.001 0.000 0.138 127 G HA3 0.431 4.391 3.960 0.001 0.000 0.138 127 G C -1.227 173.305 174.900 -0.615 0.000 1.148 127 G CA -0.207 44.409 45.100 -0.807 0.000 1.057 127 G HN 0.926 nan 8.290 nan 0.000 0.511 128 T N -1.615 112.735 114.554 -0.341 0.000 2.907 128 T HA 0.772 5.123 4.350 0.001 0.000 0.292 128 T C -0.930 173.659 174.700 -0.184 0.000 1.043 128 T CA -0.561 61.403 62.100 -0.227 0.000 1.003 128 T CB 2.326 71.088 68.868 -0.177 0.000 1.084 128 T HN 1.000 nan 8.240 nan 0.000 0.483 129 I N 0.819 121.270 120.570 -0.198 0.000 2.569 129 I HA 0.711 4.881 4.170 0.001 0.000 0.290 129 I C -0.130 175.808 176.117 -0.298 0.000 1.088 129 I CA -0.071 61.100 61.300 -0.215 0.000 1.047 129 I CB 1.409 39.304 38.000 -0.175 0.000 1.237 129 I HN 1.174 nan 8.210 nan 0.000 0.421 130 G N 4.329 113.008 108.800 -0.200 0.000 2.428 130 G HA2 0.599 4.559 3.960 0.001 0.000 0.304 130 G HA3 0.599 4.559 3.960 0.001 0.000 0.304 130 G C -1.474 173.364 174.900 -0.104 0.000 1.303 130 G CA -0.208 44.789 45.100 -0.172 0.000 0.825 130 G HN 0.840 nan 8.290 nan 0.000 0.484 131 A N 0.085 122.859 122.820 -0.076 0.000 2.448 131 A HA 0.594 4.915 4.320 0.001 0.000 0.239 131 A C -0.757 176.798 177.584 -0.048 0.000 1.080 131 A CA -0.075 51.931 52.037 -0.051 0.000 0.779 131 A CB -0.028 18.950 19.000 -0.036 0.000 1.026 131 A HN 0.359 nan 8.150 nan 0.000 0.499 132 P HA -0.120 nan 4.420 nan 0.000 0.216 132 P C 0.120 177.401 177.300 -0.032 0.000 1.150 132 P CA 0.906 63.985 63.100 -0.036 0.000 0.843 132 P CB -0.165 31.518 31.700 -0.028 0.000 0.787 133 I N -0.381 120.173 120.570 -0.028 0.000 2.598 133 I HA 0.029 4.200 4.170 0.001 0.000 0.284 133 I C 1.968 178.068 176.117 -0.028 0.000 1.140 133 I CA 0.517 61.803 61.300 -0.024 0.000 1.420 133 I CB 0.251 38.241 38.000 -0.018 0.000 1.387 133 I HN -0.151 nan 8.210 nan 0.000 0.553 134 K N 5.515 125.898 120.400 -0.027 0.000 2.293 134 K HA -0.147 4.173 4.320 0.001 0.000 0.204 134 K C 1.857 178.439 176.600 -0.029 0.000 1.045 134 K CA 1.729 57.998 56.287 -0.030 0.000 0.933 134 K CB -1.462 31.023 32.500 -0.025 0.000 0.736 134 K HN 0.948 nan 8.250 nan 0.000 0.463 135 G N -0.034 108.753 108.800 -0.023 0.000 2.426 135 G HA2 0.200 4.160 3.960 0.001 0.000 0.214 135 G HA3 0.200 4.160 3.960 0.001 0.000 0.214 135 G C 0.714 175.603 174.900 -0.018 0.000 1.156 135 G CA 0.229 45.318 45.100 -0.017 0.000 0.802 135 G HN 0.437 nan 8.290 nan 0.000 0.534 136 L N 2.138 123.347 121.223 -0.023 0.000 2.334 136 L HA 0.432 4.772 4.340 0.001 0.000 0.286 136 L C -0.165 176.675 176.870 -0.049 0.000 1.108 136 L CA -0.279 54.547 54.840 -0.023 0.000 0.875 136 L CB 0.142 42.190 42.059 -0.018 0.000 1.246 136 L HN 0.404 nan 8.230 nan 0.000 0.439 137 E N 2.192 122.364 120.200 -0.047 0.000 2.380 137 E HA 0.413 4.763 4.350 0.001 0.000 0.281 137 E C -1.619 174.958 176.600 -0.039 0.000 0.999 137 E CA -0.889 55.447 56.400 -0.105 0.000 0.800 137 E CB 1.778 31.415 29.700 -0.105 0.000 1.228 137 E HN 0.572 nan 8.360 nan 0.000 0.436 138 H N -0.154 118.911 119.070 -0.009 0.000 2.797 138 H HA 0.529 5.085 4.556 0.001 0.000 0.362 138 H C -0.503 174.822 175.328 -0.005 0.000 1.183 138 H CA -0.984 55.067 56.048 0.005 0.000 1.197 138 H CB 0.796 30.572 29.762 0.023 0.000 1.835 138 H HN 0.492 nan 8.280 nan 0.000 0.567 139 E N -0.230 120.119 120.200 0.248 0.000 2.425 139 E HA 0.298 4.648 4.350 0.001 0.000 0.258 139 E C -0.422 176.312 176.600 0.222 0.000 1.151 139 E CA 0.210 56.699 56.400 0.149 0.000 0.958 139 E CB 0.657 30.502 29.700 0.241 0.000 0.968 139 E HN 0.597 nan 8.360 nan 0.000 0.451 140 T N 0.428 115.016 114.554 0.057 0.000 2.889 140 T HA 0.566 4.917 4.350 0.001 0.000 0.315 140 T C -1.801 172.898 174.700 -0.002 0.000 1.291 140 T CA -0.578 61.588 62.100 0.111 0.000 1.028 140 T CB 0.499 69.377 68.868 0.016 0.000 1.235 140 T HN 0.330 nan 8.240 nan 0.000 0.491 141 F N 0.427 120.449 119.950 0.121 0.000 2.675 141 F HA 0.846 5.374 4.527 0.001 0.000 0.324 141 F C 0.624 176.478 175.800 0.090 0.000 1.106 141 F CA -0.280 57.801 58.000 0.136 0.000 0.970 141 F CB 2.747 41.824 39.000 0.129 0.000 1.385 141 F HN 0.899 nan 8.300 nan 0.000 0.489 142 G N 0.640 109.628 108.800 0.314 0.000 2.174 142 G HA2 0.495 4.456 3.960 0.001 0.000 0.312 142 G HA3 0.495 4.456 3.960 0.001 0.000 0.312 142 G C -2.666 172.328 174.900 0.156 0.000 1.663 142 G CA -0.598 44.614 45.100 0.186 0.000 0.920 142 G HN 0.533 nan 8.290 nan 0.000 0.664 143 V N 1.151 121.142 119.914 0.129 0.000 2.525 143 V HA 0.877 4.997 4.120 0.001 0.000 0.299 143 V C 0.595 176.739 176.094 0.085 0.000 1.034 143 V CA -0.098 62.262 62.300 0.100 0.000 0.863 143 V CB 1.895 33.771 31.823 0.088 0.000 0.999 143 V HN 1.268 nan 8.190 nan 0.000 0.423 144 G N 5.321 114.165 108.800 0.075 0.000 2.470 144 G HA2 0.743 4.704 3.960 0.001 0.000 0.320 144 G HA3 0.743 4.704 3.960 0.001 0.000 0.320 144 G C -1.034 173.925 174.900 0.098 0.000 1.245 144 G CA -0.437 44.710 45.100 0.079 0.000 0.935 144 G HN 0.429 nan 8.290 nan 0.000 0.476 145 I N 1.748 122.399 120.570 0.134 0.000 2.465 145 I HA 0.481 4.651 4.170 0.001 0.000 0.291 145 I C -0.405 175.873 176.117 0.269 0.000 1.014 145 I CA -0.836 60.591 61.300 0.212 0.000 1.093 145 I CB 1.691 39.823 38.000 0.221 0.000 1.267 145 I HN 0.555 nan 8.210 nan 0.000 0.431 146 N N 3.868 122.747 118.700 0.299 0.000 2.405 146 N HA 0.231 4.971 4.740 0.001 0.000 0.274 146 N C -0.941 174.530 175.510 -0.065 0.000 1.170 146 N CA -0.562 52.570 53.050 0.136 0.000 0.848 146 N CB 1.957 40.425 38.487 -0.030 0.000 1.629 146 N HN 0.663 nan 8.380 nan 0.000 0.481 147 H N 2.660 121.358 119.070 -0.619 0.000 2.732 147 H HA 0.315 4.871 4.556 0.001 0.000 0.351 147 H C -0.528 174.530 175.328 -0.451 0.000 1.090 147 H CA 0.036 55.434 56.048 -1.082 0.000 1.431 147 H CB 1.166 30.178 29.762 -1.250 0.000 1.447 147 H HN 0.383 nan 8.280 nan 0.000 0.582 148 I N 0.000 120.361 120.570 -0.348 0.000 2.984 148 I HA 0.000 4.170 4.170 0.001 0.000 0.288 148 I CA 0.000 61.190 61.300 -0.184 0.000 1.566 148 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494