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 2fr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.389 177.300 0.148 0.000 1.155 1 P CA 0.000 63.130 63.100 0.050 0.000 0.800 1 P CB 0.000 31.794 31.700 0.157 0.000 0.726 2 N N 0.646 119.407 118.700 0.100 0.000 2.706 2 N HA 0.462 5.200 4.740 -0.002 0.000 0.240 2 N C -0.116 175.538 175.510 0.240 0.000 1.039 2 N CA -0.746 52.406 53.050 0.171 0.000 0.888 2 N CB 0.045 38.589 38.487 0.095 0.000 1.128 2 N HN 0.326 nan 8.380 nan 0.000 0.512 3 F N 0.339 120.486 119.950 0.329 0.000 2.811 3 F HA 0.185 4.711 4.527 -0.003 0.000 0.301 3 F C 1.262 177.369 175.800 0.512 0.000 1.151 3 F CA 0.082 58.339 58.000 0.429 0.000 1.412 3 F CB 0.287 39.563 39.000 0.460 0.000 1.113 3 F HN 0.326 nan 8.300 nan 0.000 0.579 4 S N 0.356 116.340 115.700 0.472 0.000 2.560 4 S HA 0.477 4.945 4.470 -0.002 0.000 0.284 4 S C 0.572 175.332 174.600 0.266 0.000 1.327 4 S CA 0.423 58.820 58.200 0.328 0.000 1.055 4 S CB 0.439 63.731 63.200 0.152 0.000 0.868 4 S HN 0.521 nan 8.310 nan 0.000 0.506 5 G N 2.427 111.330 108.800 0.173 0.000 2.339 5 G HA2 0.159 4.118 3.960 -0.002 0.000 0.302 5 G HA3 0.159 4.118 3.960 -0.002 0.000 0.302 5 G C -1.986 172.812 174.900 -0.169 0.000 1.425 5 G CA -1.041 43.922 45.100 -0.228 0.000 0.899 5 G HN 0.526 nan 8.290 nan 0.000 0.619 6 N N 0.257 118.789 118.700 -0.279 0.000 2.457 6 N HA 0.416 5.155 4.740 -0.002 0.000 0.250 6 N C -1.184 174.213 175.510 -0.189 0.000 0.982 6 N CA -0.017 52.969 53.050 -0.106 0.000 0.941 6 N CB 1.092 39.541 38.487 -0.062 0.000 1.120 6 N HN 0.437 nan 8.380 nan 0.000 0.505 7 W N 1.528 122.844 121.300 0.026 0.000 2.520 7 W HA 0.385 5.044 4.660 -0.002 0.000 0.323 7 W C 0.705 177.307 176.519 0.139 0.000 1.062 7 W CA -0.800 56.582 57.345 0.063 0.000 1.215 7 W CB 1.447 30.886 29.460 -0.036 0.000 1.340 7 W HN 0.189 nan 8.180 nan 0.000 0.516 8 K N 4.206 124.854 120.400 0.413 0.000 2.292 8 K HA 0.525 4.843 4.320 -0.002 0.000 0.257 8 K C -0.804 175.976 176.600 0.299 0.000 0.940 8 K CA -0.747 55.712 56.287 0.286 0.000 0.811 8 K CB 1.444 34.029 32.500 0.141 0.000 1.120 8 K HN 0.674 nan 8.250 nan 0.000 0.428 9 I N 6.261 126.921 120.570 0.149 0.000 2.588 9 I HA 0.050 4.219 4.170 -0.002 0.000 0.283 9 I C 0.773 176.817 176.117 -0.121 0.000 1.119 9 I CA 0.063 61.248 61.300 -0.191 0.000 1.419 9 I CB 0.601 38.428 38.000 -0.288 0.000 1.394 9 I HN 0.823 nan 8.210 nan 0.000 0.562 10 I N 3.919 124.385 120.570 -0.174 0.000 4.439 10 I HA 0.436 4.605 4.170 -0.002 0.000 0.331 10 I C 0.234 176.289 176.117 -0.103 0.000 1.345 10 I CA -0.387 60.860 61.300 -0.088 0.000 1.193 10 I CB 0.272 38.258 38.000 -0.025 0.000 1.221 10 I HN 0.516 nan 8.210 nan 0.000 0.429 11 R N 0.948 121.346 120.500 -0.170 0.000 2.594 11 R HA 0.566 4.905 4.340 -0.002 0.000 0.265 11 R C -1.798 174.401 176.300 -0.167 0.000 1.070 11 R CA -0.281 55.743 56.100 -0.126 0.000 0.909 11 R CB 2.219 32.468 30.300 -0.085 0.000 1.243 11 R HN 0.119 nan 8.270 nan 0.000 0.455 12 S N 2.160 117.796 115.700 -0.107 0.000 2.571 12 S HA 0.496 4.965 4.470 -0.002 0.000 0.284 12 S C -1.555 173.036 174.600 -0.016 0.000 1.128 12 S CA -0.635 57.515 58.200 -0.084 0.000 0.970 12 S CB 1.438 64.579 63.200 -0.099 0.000 1.039 12 S HN 0.545 nan 8.310 nan 0.000 0.485 13 E N 2.824 123.032 120.200 0.012 0.000 2.248 13 E HA 0.371 4.719 4.350 -0.002 0.000 0.267 13 E C -0.300 176.347 176.600 0.077 0.000 0.877 13 E CA -0.633 55.791 56.400 0.039 0.000 0.759 13 E CB 1.500 31.215 29.700 0.024 0.000 1.182 13 E HN 0.778 nan 8.360 nan 0.000 0.418 14 N N 0.672 119.419 118.700 0.079 0.000 2.800 14 N HA -0.230 4.509 4.740 -0.002 0.000 0.250 14 N C 0.311 175.893 175.510 0.120 0.000 1.078 14 N CA 0.492 53.587 53.050 0.076 0.000 0.804 14 N CB -1.387 37.133 38.487 0.055 0.000 1.135 14 N HN 0.511 nan 8.380 nan 0.000 0.565 15 F N 1.309 121.257 119.950 -0.002 0.000 2.113 15 F HA 0.029 4.555 4.527 -0.002 0.000 0.297 15 F C 2.250 178.050 175.800 0.000 0.000 1.103 15 F CA 2.217 60.217 58.000 0.000 0.000 1.248 15 F CB -0.312 38.686 39.000 -0.002 0.000 0.999 15 F HN 0.301 nan 8.300 nan 0.000 0.475 16 E N -0.069 120.093 120.200 -0.062 0.000 2.085 16 E HA -0.227 4.121 4.350 -0.002 0.000 0.194 16 E C 2.092 178.606 176.600 -0.143 0.000 0.994 16 E CA 1.569 57.877 56.400 -0.153 0.000 0.801 16 E CB -0.116 29.558 29.700 -0.043 0.000 0.743 16 E HN 0.371 nan 8.360 nan 0.000 0.453 17 E N 0.470 120.628 120.200 -0.070 0.000 2.110 17 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 17 E C 2.208 178.763 176.600 -0.074 0.000 0.988 17 E CA 0.621 56.988 56.400 -0.055 0.000 0.804 17 E CB -0.322 29.366 29.700 -0.020 0.000 0.745 17 E HN 0.284 nan 8.360 nan 0.000 0.458 18 L N 0.941 122.112 121.223 -0.086 0.000 2.012 18 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 18 L C 2.291 179.076 176.870 -0.142 0.000 1.073 18 L CA 1.474 56.264 54.840 -0.083 0.000 0.748 18 L CB -0.495 41.538 42.059 -0.042 0.000 0.891 18 L HN 0.060 nan 8.230 nan 0.000 0.431 19 L N -0.608 120.458 121.223 -0.262 0.000 2.083 19 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 19 L C 2.653 179.438 176.870 -0.143 0.000 1.083 19 L CA 1.553 56.245 54.840 -0.248 0.000 0.752 19 L CB -0.705 41.134 42.059 -0.366 0.000 0.899 19 L HN 0.350 nan 8.230 nan 0.000 0.433 20 K N 0.294 120.621 120.400 -0.122 0.000 2.057 20 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 20 K C 2.033 178.598 176.600 -0.059 0.000 1.049 20 K CA 1.307 57.548 56.287 -0.077 0.000 0.931 20 K CB 0.025 32.487 32.500 -0.063 0.000 0.714 20 K HN 0.071 nan 8.250 nan 0.000 0.440 21 V N 1.643 121.523 119.914 -0.055 0.000 2.407 21 V HA -0.226 3.892 4.120 -0.002 0.000 0.248 21 V C 2.026 178.097 176.094 -0.039 0.000 1.055 21 V CA 1.483 63.759 62.300 -0.040 0.000 1.049 21 V CB -0.302 31.502 31.823 -0.031 0.000 0.662 21 V HN 0.328 nan 8.190 nan 0.000 0.455 22 L N 0.254 121.447 121.223 -0.050 0.000 2.599 22 L HA 0.253 4.591 4.340 -0.002 0.000 0.230 22 L C 1.653 178.498 176.870 -0.042 0.000 1.141 22 L CA 0.832 55.646 54.840 -0.043 0.000 0.877 22 L CB -0.514 41.515 42.059 -0.049 0.000 1.009 22 L HN 0.544 nan 8.230 nan 0.000 0.447 23 G N 0.099 108.872 108.800 -0.044 0.000 2.137 23 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.237 23 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.237 23 G C 0.114 174.990 174.900 -0.040 0.000 1.002 23 G CA -0.043 45.035 45.100 -0.037 0.000 0.702 23 G HN 0.094 nan 8.290 nan 0.000 0.515 24 V N 1.663 121.544 119.914 -0.054 0.000 2.488 24 V HA 0.388 4.507 4.120 -0.002 0.000 0.277 24 V C 0.945 177.010 176.094 -0.048 0.000 1.046 24 V CA -0.381 61.887 62.300 -0.053 0.000 0.986 24 V CB 0.867 32.644 31.823 -0.077 0.000 0.989 24 V HN 0.724 nan 8.190 nan 0.000 0.475 25 N N 4.412 123.092 118.700 -0.035 0.000 2.415 25 N HA 0.044 4.782 4.740 -0.002 0.000 0.248 25 N C 0.798 176.291 175.510 -0.029 0.000 1.271 25 N CA 0.028 53.061 53.050 -0.028 0.000 0.913 25 N CB 1.051 39.526 38.487 -0.020 0.000 1.129 25 N HN 0.227 nan 8.380 nan 0.000 0.444 26 V N 0.942 120.841 119.914 -0.024 0.000 2.392 26 V HA -0.259 3.860 4.120 -0.002 0.000 0.249 26 V C 1.956 178.040 176.094 -0.017 0.000 1.059 26 V CA 1.908 64.195 62.300 -0.023 0.000 1.051 26 V CB -0.676 31.137 31.823 -0.017 0.000 0.658 26 V HN 0.731 nan 8.190 nan 0.000 0.455 27 M N -0.789 118.803 119.600 -0.012 0.000 2.132 27 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 27 M C 1.886 178.183 176.300 -0.005 0.000 1.065 27 M CA 1.970 57.266 55.300 -0.006 0.000 1.122 27 M CB -0.632 31.966 32.600 -0.004 0.000 1.365 27 M HN 0.232 nan 8.290 nan 0.000 0.411 28 L N -1.088 120.129 121.223 -0.010 0.000 2.093 28 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 28 L C 2.522 179.383 176.870 -0.015 0.000 1.085 28 L CA 1.156 55.991 54.840 -0.009 0.000 0.755 28 L CB -0.557 41.493 42.059 -0.014 0.000 0.904 28 L HN 0.258 nan 8.230 nan 0.000 0.435 29 R N -0.087 120.393 120.500 -0.033 0.000 2.091 29 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 29 R C 2.300 178.592 176.300 -0.013 0.000 1.136 29 R CA 0.995 57.064 56.100 -0.052 0.000 0.959 29 R CB -0.256 30.001 30.300 -0.072 0.000 0.856 29 R HN 0.202 nan 8.270 nan 0.000 0.437 30 K N 0.929 121.328 120.400 -0.001 0.000 2.063 30 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 30 K C 2.069 178.688 176.600 0.031 0.000 1.048 30 K CA 1.277 57.574 56.287 0.016 0.000 0.928 30 K CB -0.488 32.018 32.500 0.010 0.000 0.713 30 K HN 0.239 nan 8.250 nan 0.000 0.442 31 I N 0.879 121.465 120.570 0.027 0.000 2.142 31 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 31 I C 2.404 178.558 176.117 0.061 0.000 1.078 31 I CA 1.470 62.791 61.300 0.036 0.000 1.343 31 I CB -0.439 37.577 38.000 0.027 0.000 1.046 31 I HN 0.062 nan 8.210 nan 0.000 0.405 32 A N 0.309 123.172 122.820 0.072 0.000 1.902 32 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 32 A C 2.427 180.160 177.584 0.248 0.000 1.181 32 A CA 1.781 53.905 52.037 0.145 0.000 0.623 32 A CB -0.983 18.090 19.000 0.121 0.000 0.818 32 A HN 0.248 nan 8.150 nan 0.000 0.443 33 V N -0.143 119.898 119.914 0.213 0.000 2.343 33 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 33 V C 3.049 179.231 176.094 0.147 0.000 1.051 33 V CA 1.909 64.370 62.300 0.268 0.000 1.036 33 V CB -1.260 30.672 31.823 0.183 0.000 0.654 33 V HN 0.618 nan 8.190 nan 0.000 0.451 34 A N 0.076 122.952 122.820 0.093 0.000 1.877 34 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 34 A C 2.424 180.036 177.584 0.047 0.000 1.186 34 A CA 2.155 54.226 52.037 0.057 0.000 0.620 34 A CB -0.821 18.204 19.000 0.042 0.000 0.822 34 A HN 0.567 nan 8.150 nan 0.000 0.443 35 A N -0.301 122.554 122.820 0.057 0.000 1.930 35 A HA 0.223 4.541 4.320 -0.002 0.000 0.217 35 A C 2.362 179.959 177.584 0.021 0.000 1.175 35 A CA 1.825 53.887 52.037 0.041 0.000 0.627 35 A CB -0.864 18.166 19.000 0.049 0.000 0.815 35 A HN 1.113 nan 8.150 nan 0.000 0.443 36 A N 0.258 123.090 122.820 0.021 0.000 2.209 36 A HA 0.088 4.406 4.320 -0.002 0.000 0.212 36 A C 2.207 179.728 177.584 -0.105 0.000 1.158 36 A CA 1.553 53.536 52.037 -0.091 0.000 0.742 36 A CB -0.744 18.090 19.000 -0.277 0.000 0.790 36 A HN 0.918 nan 8.150 nan 0.000 0.472 37 S N -1.401 114.276 115.700 -0.039 0.000 2.522 37 S HA 0.208 4.676 4.470 -0.002 0.000 0.227 37 S C 0.991 175.573 174.600 -0.030 0.000 0.986 37 S CA 1.162 59.339 58.200 -0.040 0.000 0.929 37 S CB -0.283 62.912 63.200 -0.008 0.000 0.769 37 S HN 0.767 nan 8.310 nan 0.000 0.529 38 K N 1.934 122.327 120.400 -0.012 0.000 3.146 38 K HA 0.552 4.870 4.320 -0.002 0.000 0.168 38 K C -2.897 173.715 176.600 0.021 0.000 1.075 38 K CA -1.488 54.803 56.287 0.007 0.000 0.843 38 K CB -0.263 32.244 32.500 0.011 0.000 1.002 38 K HN 0.516 nan 8.250 nan 0.000 0.597 39 P HA 0.611 nan 4.420 nan 0.000 0.276 39 P C -0.464 176.879 177.300 0.072 0.000 1.244 39 P CA -0.326 62.801 63.100 0.044 0.000 0.801 39 P CB 1.713 33.445 31.700 0.054 0.000 1.006 40 A N 1.526 124.380 122.820 0.056 0.000 2.288 40 A HA 0.566 4.885 4.320 -0.002 0.000 0.320 40 A C -0.636 176.982 177.584 0.056 0.000 1.217 40 A CA -0.599 51.478 52.037 0.067 0.000 0.840 40 A CB 0.627 19.657 19.000 0.051 0.000 1.179 40 A HN 0.318 nan 8.150 nan 0.000 0.504 41 V N 2.801 122.766 119.914 0.084 0.000 2.444 41 V HA 0.414 4.533 4.120 -0.002 0.000 0.294 41 V C -0.154 176.018 176.094 0.131 0.000 1.022 41 V CA -0.471 61.858 62.300 0.049 0.000 0.850 41 V CB 1.514 33.306 31.823 -0.050 0.000 0.992 41 V HN 0.977 nan 8.190 nan 0.000 0.426 42 E N 5.112 125.369 120.200 0.096 0.000 2.165 42 E HA 0.639 4.988 4.350 -0.002 0.000 0.266 42 E C -1.471 175.227 176.600 0.164 0.000 0.889 42 E CA -0.548 55.947 56.400 0.158 0.000 0.756 42 E CB 1.509 31.312 29.700 0.172 0.000 1.131 42 E HN 0.655 nan 8.360 nan 0.000 0.411 43 I N 4.185 124.920 120.570 0.274 0.000 2.465 43 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 43 I C -0.473 175.814 176.117 0.284 0.000 1.014 43 I CA -0.845 60.621 61.300 0.276 0.000 1.093 43 I CB 1.871 40.089 38.000 0.364 0.000 1.267 43 I HN 0.304 nan 8.210 nan 0.000 0.431 44 K N 6.004 126.563 120.400 0.266 0.000 2.413 44 K HA 0.431 4.750 4.320 -0.002 0.000 0.257 44 K C -0.992 175.615 176.600 0.012 0.000 0.946 44 K CA -0.684 55.690 56.287 0.145 0.000 0.823 44 K CB 2.423 34.987 32.500 0.107 0.000 1.109 44 K HN 0.503 nan 8.250 nan 0.000 0.427 45 Q N 2.796 122.549 119.800 -0.077 0.000 2.333 45 Q HA 0.216 4.554 4.340 -0.002 0.000 0.267 45 Q C -1.241 174.600 176.000 -0.266 0.000 1.012 45 Q CA -0.530 55.037 55.803 -0.394 0.000 0.824 45 Q CB 1.440 29.955 28.738 -0.371 0.000 1.290 45 Q HN 0.542 nan 8.270 nan 0.000 0.449 46 E N 3.336 123.341 120.200 -0.326 0.000 2.437 46 E HA 0.339 4.688 4.350 -0.002 0.000 0.238 46 E C 0.123 176.625 176.600 -0.163 0.000 0.969 46 E CA -0.074 56.222 56.400 -0.174 0.000 0.759 46 E CB 1.346 30.970 29.700 -0.127 0.000 1.283 46 E HN 1.025 nan 8.360 nan 0.000 0.416 47 G N 3.826 112.565 108.800 -0.102 0.000 2.602 47 G HA2 -0.366 3.592 3.960 -0.002 0.000 0.310 47 G HA3 -0.366 3.592 3.960 -0.002 0.000 0.310 47 G C 0.453 175.367 174.900 0.022 0.000 1.183 47 G CA 0.487 45.577 45.100 -0.017 0.000 0.979 47 G HN 0.577 nan 8.290 nan 0.000 0.545 48 D N 1.569 122.031 120.400 0.102 0.000 2.340 48 D HA 0.270 4.908 4.640 -0.002 0.000 0.217 48 D C 0.743 177.116 176.300 0.121 0.000 1.081 48 D CA 0.824 54.991 54.000 0.278 0.000 0.842 48 D CB 0.238 41.242 40.800 0.341 0.000 0.934 48 D HN 0.314 nan 8.370 nan 0.000 0.511 49 T N 0.579 115.048 114.554 -0.141 0.000 2.837 49 T HA 0.457 4.805 4.350 -0.002 0.000 0.285 49 T C -0.295 174.097 174.700 -0.514 0.000 0.984 49 T CA -0.240 61.736 62.100 -0.206 0.000 1.049 49 T CB 0.917 69.698 68.868 -0.145 0.000 0.947 49 T HN -0.198 nan 8.240 nan 0.000 0.472 50 F N 1.741 121.359 119.950 -0.553 0.000 2.576 50 F HA 0.521 5.047 4.527 -0.002 0.000 0.313 50 F C -0.691 174.827 175.800 -0.469 0.000 1.078 50 F CA -1.250 56.389 58.000 -0.601 0.000 0.921 50 F CB 1.747 40.049 39.000 -1.163 0.000 1.232 50 F HN 0.530 nan 8.300 nan 0.000 0.459 51 Y N 4.013 124.219 120.300 -0.157 0.000 2.350 51 Y HA 0.789 5.338 4.550 -0.002 0.000 0.338 51 Y C -1.474 174.419 175.900 -0.012 0.000 0.961 51 Y CA -1.213 56.832 58.100 -0.090 0.000 1.100 51 Y CB 1.096 39.518 38.460 -0.064 0.000 1.179 51 Y HN 0.456 nan 8.280 nan 0.000 0.454 52 I N 7.042 127.277 120.570 -0.558 0.000 2.478 52 I HA 0.366 4.535 4.170 -0.002 0.000 0.287 52 I C -1.149 174.605 176.117 -0.605 0.000 1.042 52 I CA -0.941 60.098 61.300 -0.436 0.000 1.067 52 I CB 2.035 39.907 38.000 -0.215 0.000 1.233 52 I HN 0.533 nan 8.210 nan 0.000 0.431 53 K N 4.848 124.940 120.400 -0.513 0.000 2.358 53 K HA 0.589 4.907 4.320 -0.002 0.000 0.260 53 K C -1.116 175.396 176.600 -0.147 0.000 0.956 53 K CA -0.250 55.851 56.287 -0.309 0.000 0.834 53 K CB 1.633 34.023 32.500 -0.182 0.000 1.102 53 K HN 0.549 nan 8.250 nan 0.000 0.431 54 T N 2.341 116.821 114.554 -0.124 0.000 2.791 54 T HA 0.316 4.665 4.350 -0.002 0.000 0.288 54 T C -1.051 173.624 174.700 -0.043 0.000 0.999 54 T CA -0.595 61.452 62.100 -0.088 0.000 0.952 54 T CB 1.382 70.176 68.868 -0.123 0.000 0.938 54 T HN 0.443 nan 8.240 nan 0.000 0.444 55 S N 2.585 118.277 115.700 -0.014 0.000 2.473 55 S HA 0.834 5.302 4.470 -0.002 0.000 0.307 55 S C 0.241 174.847 174.600 0.009 0.000 1.094 55 S CA -0.901 57.301 58.200 0.004 0.000 1.070 55 S CB 1.674 64.885 63.200 0.017 0.000 1.019 55 S HN 0.901 nan 8.310 nan 0.000 0.480 56 T N -1.995 112.566 114.554 0.011 0.000 2.838 56 T HA 0.460 4.809 4.350 -0.002 0.000 0.292 56 T C 1.202 175.914 174.700 0.020 0.000 1.113 56 T CA -0.299 61.810 62.100 0.016 0.000 1.008 56 T CB 0.791 69.668 68.868 0.015 0.000 1.259 56 T HN 0.460 nan 8.240 nan 0.000 0.520 57 T N -1.012 113.554 114.554 0.021 0.000 3.007 57 T HA -0.041 4.308 4.350 -0.002 0.000 0.270 57 T C 1.707 176.420 174.700 0.023 0.000 1.107 57 T CA 1.358 63.471 62.100 0.021 0.000 1.118 57 T CB -0.696 68.184 68.868 0.021 0.000 0.889 57 T HN 1.109 nan 8.240 nan 0.000 0.506 58 V N -2.759 117.171 119.914 0.026 0.000 3.556 58 V HA 0.568 4.687 4.120 -0.002 0.000 0.287 58 V C 0.386 176.497 176.094 0.028 0.000 1.422 58 V CA -0.621 61.696 62.300 0.028 0.000 1.038 58 V CB -0.586 31.257 31.823 0.035 0.000 0.850 58 V HN 0.442 nan 8.190 nan 0.000 0.437 59 R N -0.439 120.077 120.500 0.026 0.000 2.736 59 R HA 0.543 4.881 4.340 -0.002 0.000 0.250 59 R C -1.700 174.609 176.300 0.016 0.000 1.098 59 R CA 0.069 56.184 56.100 0.024 0.000 0.978 59 R CB 1.938 32.257 30.300 0.031 0.000 1.263 59 R HN 0.279 nan 8.270 nan 0.000 0.460 60 T N 2.536 117.097 114.554 0.012 0.000 2.886 60 T HA 0.481 4.830 4.350 -0.002 0.000 0.292 60 T C -0.920 173.779 174.700 -0.002 0.000 1.012 60 T CA -0.600 61.502 62.100 0.003 0.000 0.982 60 T CB 1.742 70.617 68.868 0.011 0.000 1.018 60 T HN 0.637 nan 8.240 nan 0.000 0.451 61 T N 0.467 115.007 114.554 -0.023 0.000 2.887 61 T HA 0.760 5.109 4.350 -0.002 0.000 0.288 61 T C -0.951 173.711 174.700 -0.063 0.000 1.021 61 T CA -0.939 61.144 62.100 -0.030 0.000 1.000 61 T CB 2.071 70.915 68.868 -0.040 0.000 1.034 61 T HN 0.509 nan 8.240 nan 0.000 0.467 62 E N 1.690 121.863 120.200 -0.046 0.000 2.260 62 E HA 0.541 4.890 4.350 -0.002 0.000 0.266 62 E C -0.752 175.820 176.600 -0.045 0.000 0.887 62 E CA -0.810 55.529 56.400 -0.102 0.000 0.777 62 E CB 2.119 31.823 29.700 0.007 0.000 1.205 62 E HN 0.816 nan 8.360 nan 0.000 0.414 63 I N 0.091 120.598 120.570 -0.106 0.000 2.608 63 I HA 0.583 4.751 4.170 -0.002 0.000 0.295 63 I C -0.872 175.245 176.117 -0.000 0.000 1.049 63 I CA -0.884 60.438 61.300 0.037 0.000 1.063 63 I CB 2.068 40.166 38.000 0.163 0.000 1.248 63 I HN 0.205 nan 8.210 nan 0.000 0.424 64 N N 5.736 124.462 118.700 0.043 0.000 2.399 64 N HA 0.626 5.364 4.740 -0.002 0.000 0.280 64 N C -1.475 173.955 175.510 -0.133 0.000 1.008 64 N CA -0.237 52.802 53.050 -0.019 0.000 0.894 64 N CB 2.403 40.929 38.487 0.063 0.000 1.273 64 N HN 0.688 nan 8.380 nan 0.000 0.486 65 F N -1.536 118.230 119.950 -0.307 0.000 2.662 65 F HA 0.777 5.303 4.527 -0.002 0.000 0.312 65 F C -0.516 175.194 175.800 -0.149 0.000 1.113 65 F CA -1.167 56.545 58.000 -0.480 0.000 0.951 65 F CB 0.516 38.759 39.000 -1.261 0.000 1.344 65 F HN 0.152 nan 8.300 nan 0.000 0.462 66 K N 1.022 121.497 120.400 0.126 0.000 2.270 66 K HA 0.764 5.082 4.320 -0.002 0.000 0.255 66 K C -1.029 175.727 176.600 0.261 0.000 0.936 66 K CA -0.706 55.673 56.287 0.153 0.000 0.809 66 K CB 1.458 34.014 32.500 0.095 0.000 1.131 66 K HN 0.842 nan 8.250 nan 0.000 0.427 67 V N 1.920 121.975 119.914 0.235 0.000 2.617 67 V HA 0.389 4.508 4.120 -0.002 0.000 0.304 67 V C 1.805 177.933 176.094 0.057 0.000 1.040 67 V CA 1.780 64.113 62.300 0.055 0.000 1.149 67 V CB 0.327 32.067 31.823 -0.139 0.000 0.914 67 V HN 1.661 nan 8.190 nan 0.000 0.487 68 G N 3.863 112.667 108.800 0.007 0.000 2.195 68 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.246 68 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.246 68 G C -0.023 174.907 174.900 0.051 0.000 0.984 68 G CA 0.111 45.227 45.100 0.027 0.000 0.633 68 G HN 0.677 nan 8.290 nan 0.000 0.525 69 E N 0.630 120.885 120.200 0.092 0.000 2.199 69 E HA 0.395 4.744 4.350 -0.002 0.000 0.265 69 E C -0.216 176.490 176.600 0.175 0.000 0.882 69 E CA -0.694 55.773 56.400 0.112 0.000 0.759 69 E CB 1.851 31.623 29.700 0.119 0.000 1.148 69 E HN 0.395 nan 8.360 nan 0.000 0.412 70 E N 3.134 123.404 120.200 0.116 0.000 2.442 70 E HA 0.101 4.449 4.350 -0.002 0.000 0.262 70 E C -0.992 175.746 176.600 0.230 0.000 1.004 70 E CA 0.164 56.624 56.400 0.100 0.000 0.928 70 E CB 0.391 30.095 29.700 0.007 0.000 0.937 70 E HN 0.313 nan 8.360 nan 0.000 0.446 71 F N 0.388 120.334 119.950 -0.007 0.000 2.692 71 F HA 0.544 5.069 4.527 -0.002 0.000 0.320 71 F C -1.032 174.774 175.800 0.010 0.000 1.123 71 F CA -1.208 56.808 58.000 0.026 0.000 0.961 71 F CB 1.024 40.072 39.000 0.080 0.000 1.383 71 F HN 0.256 nan 8.300 nan 0.000 0.483 72 E N 0.745 120.996 120.200 0.085 0.000 2.183 72 E HA 0.470 4.819 4.350 -0.002 0.000 0.271 72 E C -0.937 175.700 176.600 0.063 0.000 0.919 72 E CA -0.683 55.694 56.400 -0.039 0.000 0.781 72 E CB 2.412 32.125 29.700 0.021 0.000 1.140 72 E HN 0.783 nan 8.360 nan 0.000 0.402 73 E N 1.948 122.122 120.200 -0.043 0.000 2.359 73 E HA 0.398 4.746 4.350 -0.002 0.000 0.223 73 E C -0.792 175.816 176.600 0.013 0.000 0.877 73 E CA -0.890 55.546 56.400 0.060 0.000 0.887 73 E CB 1.162 30.958 29.700 0.161 0.000 1.890 73 E HN 0.237 nan 8.360 nan 0.000 0.419 74 Q N 0.468 120.285 119.800 0.029 0.000 2.413 74 Q HA 0.369 4.707 4.340 -0.002 0.000 0.276 74 Q C -0.852 175.162 176.000 0.022 0.000 1.099 74 Q CA -0.913 54.898 55.803 0.014 0.000 0.814 74 Q CB 2.310 31.058 28.738 0.018 0.000 1.379 74 Q HN 0.702 nan 8.270 nan 0.000 0.436 75 T N -2.374 112.190 114.554 0.016 0.000 2.734 75 T HA 0.009 4.357 4.350 -0.002 0.000 0.314 75 T C 1.153 175.874 174.700 0.035 0.000 1.057 75 T CA -0.427 61.692 62.100 0.031 0.000 1.047 75 T CB 0.587 69.464 68.868 0.016 0.000 0.991 75 T HN 0.409 nan 8.240 nan 0.000 0.540 76 V N 1.280 121.225 119.914 0.051 0.000 2.469 76 V HA -0.131 3.988 4.120 -0.002 0.000 0.251 76 V C 2.045 178.171 176.094 0.054 0.000 1.064 76 V CA 2.531 64.872 62.300 0.068 0.000 1.066 76 V CB -0.994 30.900 31.823 0.118 0.000 0.667 76 V HN 1.052 nan 8.190 nan 0.000 0.461 77 D N -1.155 119.260 120.400 0.024 0.000 2.328 77 D HA 0.183 4.821 4.640 -0.002 0.000 0.221 77 D C 1.345 177.650 176.300 0.008 0.000 1.072 77 D CA 0.866 54.869 54.000 0.005 0.000 0.850 77 D CB 0.233 41.023 40.800 -0.017 0.000 0.922 77 D HN 0.668 nan 8.370 nan 0.000 0.516 78 G N 0.884 109.693 108.800 0.014 0.000 2.144 78 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 78 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 78 G C 0.012 174.916 174.900 0.007 0.000 0.988 78 G CA -0.466 44.641 45.100 0.012 0.000 0.659 78 G HN 0.395 nan 8.290 nan 0.000 0.522 79 R N 0.726 121.227 120.500 0.002 0.000 2.312 79 R HA 0.457 4.796 4.340 -0.002 0.000 0.311 79 R C -2.578 173.717 176.300 -0.008 0.000 1.004 79 R CA -1.916 54.181 56.100 -0.004 0.000 0.902 79 R CB 1.049 31.344 30.300 -0.009 0.000 1.073 79 R HN 0.055 nan 8.270 nan 0.000 0.457 80 P HA -0.070 nan 4.420 nan 0.000 0.264 80 P C -0.590 176.690 177.300 -0.033 0.000 1.183 80 P CA -0.141 62.950 63.100 -0.015 0.000 0.763 80 P CB 0.445 32.138 31.700 -0.010 0.000 0.807 81 C N -0.286 118.981 119.300 -0.054 0.000 3.173 81 C HA 0.918 5.377 4.460 -0.002 0.000 0.310 81 C C -0.205 174.699 174.990 -0.142 0.000 1.306 81 C CA -1.172 57.793 59.018 -0.089 0.000 1.426 81 C CB 0.905 28.590 27.740 -0.092 0.000 1.800 81 C HN 0.547 nan 8.230 nan 0.000 0.470 82 K N 0.816 121.118 120.400 -0.163 0.000 2.143 82 K HA 0.838 5.156 4.320 -0.002 0.000 0.272 82 K C -0.219 176.172 176.600 -0.348 0.000 1.001 82 K CA -0.123 56.023 56.287 -0.235 0.000 0.915 82 K CB 0.960 33.366 32.500 -0.157 0.000 1.047 82 K HN 1.036 nan 8.250 nan 0.000 0.458 83 S N 0.050 115.397 115.700 -0.590 0.000 2.570 83 S HA 0.788 5.257 4.470 -0.002 0.000 0.286 83 S C -1.625 172.618 174.600 -0.594 0.000 1.099 83 S CA -0.615 57.153 58.200 -0.721 0.000 0.913 83 S CB 1.246 63.738 63.200 -1.181 0.000 1.085 83 S HN 0.764 nan 8.310 nan 0.000 0.480 84 L N 2.652 123.636 121.223 -0.397 0.000 2.470 84 L HA 0.688 5.027 4.340 -0.002 0.000 0.268 84 L C -1.570 175.117 176.870 -0.306 0.000 0.964 84 L CA -0.397 54.314 54.840 -0.214 0.000 0.839 84 L CB 1.609 43.569 42.059 -0.165 0.000 1.276 84 L HN 0.466 nan 8.230 nan 0.000 0.403 85 V N 4.885 124.634 119.914 -0.274 0.000 2.472 85 V HA 0.610 4.729 4.120 -0.002 0.000 0.290 85 V C -0.089 175.786 176.094 -0.366 0.000 1.037 85 V CA -0.635 61.380 62.300 -0.476 0.000 0.908 85 V CB 1.679 33.116 31.823 -0.644 0.000 0.985 85 V HN 0.751 nan 8.190 nan 0.000 0.454 86 K N 2.599 122.763 120.400 -0.392 0.000 2.395 86 K HA 0.456 4.775 4.320 -0.002 0.000 0.247 86 K C -1.537 174.872 176.600 -0.319 0.000 0.973 86 K CA -0.670 55.448 56.287 -0.281 0.000 0.828 86 K CB 2.354 34.774 32.500 -0.134 0.000 1.272 86 K HN 0.562 nan 8.250 nan 0.000 0.439 87 W N 2.286 123.581 121.300 -0.008 0.000 2.485 87 W HA 0.094 4.752 4.660 -0.003 0.000 0.315 87 W C 1.386 177.908 176.519 0.005 0.000 1.304 87 W CA 0.048 57.403 57.345 0.017 0.000 1.345 87 W CB 0.549 30.044 29.460 0.058 0.000 1.368 87 W HN 0.804 nan 8.180 nan 0.000 0.497 88 E N 2.291 122.629 120.200 0.230 0.000 2.072 88 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 88 E C 0.733 177.436 176.600 0.171 0.000 0.982 88 E CA 1.359 57.846 56.400 0.145 0.000 0.803 88 E CB 0.328 30.081 29.700 0.090 0.000 0.755 88 E HN 0.392 nan 8.360 nan 0.000 0.453 89 S N -1.812 114.027 115.700 0.232 0.000 2.688 89 S HA 0.159 4.628 4.470 -0.002 0.000 0.275 89 S C 0.604 175.285 174.600 0.135 0.000 1.175 89 S CA -0.537 57.756 58.200 0.154 0.000 0.818 89 S CB 1.123 64.386 63.200 0.106 0.000 1.157 89 S HN 0.171 nan 8.310 nan 0.000 0.482 90 E N 0.599 120.798 120.200 -0.002 0.000 2.130 90 E HA -0.189 4.159 4.350 -0.002 0.000 0.196 90 E C 0.473 176.991 176.600 -0.137 0.000 0.998 90 E CA 1.590 57.895 56.400 -0.158 0.000 0.806 90 E CB -0.139 29.493 29.700 -0.113 0.000 0.738 90 E HN 0.565 nan 8.360 nan 0.000 0.459 91 N N 0.079 118.822 118.700 0.072 0.000 2.204 91 N HA 0.072 4.811 4.740 -0.002 0.000 0.219 91 N C -0.815 174.954 175.510 0.433 0.000 1.151 91 N CA 0.120 53.280 53.050 0.184 0.000 0.867 91 N CB 1.081 39.602 38.487 0.057 0.000 1.043 91 N HN -0.001 nan 8.380 nan 0.000 0.516 92 K N 1.698 122.409 120.400 0.518 0.000 2.601 92 K HA 0.294 4.613 4.320 -0.002 0.000 0.249 92 K C -0.788 176.085 176.600 0.456 0.000 0.966 92 K CA -0.459 56.100 56.287 0.453 0.000 0.827 92 K CB 1.284 33.937 32.500 0.254 0.000 1.178 92 K HN -0.021 nan 8.250 nan 0.000 0.437 93 M N 2.105 121.842 119.600 0.229 0.000 2.423 93 M HA 0.593 5.072 4.480 -0.002 0.000 0.335 93 M C -1.242 174.934 176.300 -0.206 0.000 1.177 93 M CA -0.808 54.380 55.300 -0.185 0.000 1.038 93 M CB 1.815 34.018 32.600 -0.661 0.000 1.641 93 M HN 0.142 nan 8.290 nan 0.000 0.455 94 V N 2.247 121.956 119.914 -0.341 0.000 2.709 94 V HA 0.486 4.604 4.120 -0.002 0.000 0.308 94 V C -1.125 174.580 176.094 -0.649 0.000 1.062 94 V CA -0.700 61.364 62.300 -0.394 0.000 0.901 94 V CB 1.824 33.517 31.823 -0.217 0.000 1.003 94 V HN 1.094 nan 8.190 nan 0.000 0.425 95 C N 4.534 123.273 119.300 -0.936 0.000 2.340 95 C HA 0.692 5.151 4.460 -0.002 0.000 0.323 95 C C -0.324 174.243 174.990 -0.706 0.000 1.260 95 C CA -0.419 57.950 59.018 -1.082 0.000 1.464 95 C CB 0.453 26.893 27.740 -2.166 0.000 2.156 95 C HN 0.908 nan 8.230 nan 0.000 0.476 96 E N 3.728 123.645 120.200 -0.472 0.000 2.231 96 E HA 0.428 4.776 4.350 -0.002 0.000 0.277 96 E C -0.666 175.749 176.600 -0.307 0.000 0.999 96 E CA -0.102 56.106 56.400 -0.319 0.000 0.827 96 E CB 1.555 31.118 29.700 -0.228 0.000 1.101 96 E HN 0.733 nan 8.360 nan 0.000 0.393 97 Q N 0.395 120.059 119.800 -0.226 0.000 2.365 97 Q HA 0.686 5.025 4.340 -0.002 0.000 0.269 97 Q C -0.442 175.475 176.000 -0.139 0.000 1.061 97 Q CA -0.788 54.901 55.803 -0.191 0.000 0.816 97 Q CB 2.070 30.730 28.738 -0.130 0.000 1.325 97 Q HN 0.442 nan 8.270 nan 0.000 0.446 98 K N 2.056 122.376 120.400 -0.134 0.000 2.507 98 K HA 0.451 4.770 4.320 -0.002 0.000 0.251 98 K C -0.901 175.649 176.600 -0.084 0.000 0.943 98 K CA -0.641 55.587 56.287 -0.097 0.000 0.794 98 K CB 0.989 33.433 32.500 -0.095 0.000 1.188 98 K HN 0.624 nan 8.250 nan 0.000 0.428 99 L N 3.037 124.222 121.223 -0.062 0.000 2.485 99 L HA 0.144 4.483 4.340 -0.002 0.000 0.275 99 L C 1.649 178.491 176.870 -0.047 0.000 1.207 99 L CA -0.219 54.591 54.840 -0.050 0.000 0.855 99 L CB 0.567 42.603 42.059 -0.037 0.000 1.114 99 L HN 0.776 nan 8.230 nan 0.000 0.485 100 L N 2.498 123.696 121.223 -0.042 0.000 2.156 100 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 100 L C 1.036 177.890 176.870 -0.026 0.000 1.095 100 L CA 1.120 55.939 54.840 -0.034 0.000 0.770 100 L CB -0.671 41.371 42.059 -0.029 0.000 0.914 100 L HN 0.720 nan 8.230 nan 0.000 0.439 101 K N 0.217 120.603 120.400 -0.023 0.000 2.498 101 K HA 0.622 4.940 4.320 -0.002 0.000 0.254 101 K C 0.067 176.655 176.600 -0.019 0.000 0.933 101 K CA -0.066 56.209 56.287 -0.019 0.000 0.806 101 K CB 1.241 33.733 32.500 -0.014 0.000 1.301 101 K HN 0.269 nan 8.250 nan 0.000 0.432 102 G N -1.008 107.781 108.800 -0.018 0.000 2.681 102 G HA2 0.463 4.421 3.960 -0.002 0.000 0.220 102 G HA3 0.463 4.421 3.960 -0.002 0.000 0.220 102 G C 0.037 174.925 174.900 -0.020 0.000 1.353 102 G CA 0.765 45.855 45.100 -0.017 0.000 0.872 102 G HN 2.070 nan 8.290 nan 0.000 0.557 103 E N -1.451 118.737 120.200 -0.019 0.000 2.392 103 E HA 1.042 5.390 4.350 -0.002 0.000 0.269 103 E C 0.591 177.179 176.600 -0.021 0.000 0.924 103 E CA 0.353 56.741 56.400 -0.021 0.000 0.784 103 E CB 1.695 31.384 29.700 -0.019 0.000 1.292 103 E HN 2.658 nan 8.360 nan 0.000 0.447 104 G N -0.188 108.599 108.800 -0.022 0.000 2.320 104 G HA2 0.553 4.511 3.960 -0.002 0.000 0.296 104 G HA3 0.553 4.511 3.960 -0.002 0.000 0.296 104 G C -2.756 172.131 174.900 -0.022 0.000 1.306 104 G CA -0.087 45.000 45.100 -0.021 0.000 0.836 104 G HN 0.694 nan 8.290 nan 0.000 0.517 105 P HA 0.338 nan 4.420 nan 0.000 0.269 105 P C -0.455 176.831 177.300 -0.024 0.000 1.217 105 P CA -0.176 62.912 63.100 -0.021 0.000 0.783 105 P CB 0.508 32.196 31.700 -0.019 0.000 0.898 106 K N 1.676 122.061 120.400 -0.025 0.000 2.379 106 K HA 0.313 4.632 4.320 -0.002 0.000 0.284 106 K C -0.356 176.228 176.600 -0.027 0.000 1.044 106 K CA 0.043 56.311 56.287 -0.032 0.000 0.974 106 K CB -0.412 32.067 32.500 -0.035 0.000 0.962 106 K HN 0.607 nan 8.250 nan 0.000 0.474 107 T N 0.556 115.091 114.554 -0.033 0.000 2.908 107 T HA 0.813 5.162 4.350 -0.002 0.000 0.290 107 T C -0.585 174.091 174.700 -0.040 0.000 1.034 107 T CA -0.786 61.304 62.100 -0.016 0.000 1.010 107 T CB 1.426 70.296 68.868 0.004 0.000 1.068 107 T HN 0.571 nan 8.240 nan 0.000 0.481 108 S N 0.683 116.376 115.700 -0.013 0.000 2.615 108 S HA 0.811 5.280 4.470 -0.002 0.000 0.269 108 S C -1.692 172.945 174.600 0.061 0.000 1.161 108 S CA -1.203 56.953 58.200 -0.075 0.000 0.817 108 S CB 1.435 64.562 63.200 -0.121 0.000 1.131 108 S HN 1.313 nan 8.310 nan 0.000 0.467 109 W N 0.276 121.523 121.300 -0.089 0.000 3.083 109 W HA 0.740 5.398 4.660 -0.003 0.000 0.333 109 W C -1.487 174.974 176.519 -0.096 0.000 1.217 109 W CA -0.517 56.781 57.345 -0.078 0.000 1.170 109 W CB 0.845 30.256 29.460 -0.081 0.000 1.437 109 W HN 1.111 nan 8.180 nan 0.000 0.557 110 T N -0.082 114.676 114.554 0.340 0.000 2.906 110 T HA 0.736 5.085 4.350 -0.002 0.000 0.295 110 T C -1.099 173.799 174.700 0.330 0.000 1.061 110 T CA -0.974 61.260 62.100 0.223 0.000 1.000 110 T CB 2.861 71.786 68.868 0.094 0.000 1.103 110 T HN 0.593 nan 8.240 nan 0.000 0.486 111 R N 0.982 121.647 120.500 0.275 0.000 2.575 111 R HA 0.613 4.952 4.340 -0.002 0.000 0.293 111 R C -1.124 175.393 176.300 0.362 0.000 0.983 111 R CA -0.727 55.512 56.100 0.233 0.000 0.887 111 R CB 2.298 32.668 30.300 0.118 0.000 1.184 111 R HN 0.859 nan 8.270 nan 0.000 0.445 112 E N 3.698 124.097 120.200 0.333 0.000 2.314 112 E HA 0.307 4.656 4.350 -0.002 0.000 0.272 112 E C -1.252 175.412 176.600 0.106 0.000 0.884 112 E CA -0.659 55.923 56.400 0.303 0.000 0.753 112 E CB 1.673 31.480 29.700 0.178 0.000 1.213 112 E HN 0.391 nan 8.360 nan 0.000 0.432 113 L N 4.129 125.316 121.223 -0.059 0.000 2.260 113 L HA 0.325 4.664 4.340 -0.002 0.000 0.289 113 L C 0.528 177.375 176.870 -0.039 0.000 1.057 113 L CA -0.453 54.281 54.840 -0.177 0.000 0.811 113 L CB 1.112 42.921 42.059 -0.416 0.000 1.184 113 L HN 0.687 nan 8.230 nan 0.000 0.429 114 T N -1.239 113.315 114.554 0.000 0.000 2.847 114 T HA 0.174 4.523 4.350 -0.002 0.000 0.279 114 T C 1.052 175.765 174.700 0.022 0.000 0.984 114 T CA -0.846 61.268 62.100 0.024 0.000 0.988 114 T CB 0.896 69.787 68.868 0.038 0.000 1.040 114 T HN 0.422 nan 8.240 nan 0.000 0.528 115 N N 1.266 119.980 118.700 0.023 0.000 2.381 115 N HA -0.076 4.663 4.740 -0.002 0.000 0.182 115 N C 1.114 176.638 175.510 0.024 0.000 1.025 115 N CA 1.083 54.145 53.050 0.019 0.000 0.888 115 N CB -0.408 38.089 38.487 0.018 0.000 0.965 115 N HN 0.836 nan 8.380 nan 0.000 0.438 116 D N -1.145 119.275 120.400 0.033 0.000 2.328 116 D HA 0.137 4.775 4.640 -0.002 0.000 0.226 116 D C 1.203 177.536 176.300 0.055 0.000 1.066 116 D CA 0.401 54.425 54.000 0.039 0.000 0.861 116 D CB -0.338 40.486 40.800 0.040 0.000 0.912 116 D HN 0.191 nan 8.370 nan 0.000 0.521 117 G N -0.115 108.723 108.800 0.064 0.000 2.176 117 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.253 117 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.253 117 G C 0.057 175.073 174.900 0.193 0.000 0.979 117 G CA 0.155 45.314 45.100 0.099 0.000 0.641 117 G HN 0.476 nan 8.290 nan 0.000 0.530 118 E N -0.798 119.503 120.200 0.169 0.000 2.322 118 E HA 0.674 5.023 4.350 -0.002 0.000 0.257 118 E C -0.372 176.300 176.600 0.121 0.000 1.155 118 E CA -0.798 55.742 56.400 0.233 0.000 0.936 118 E CB 1.459 31.253 29.700 0.157 0.000 1.130 118 E HN 0.273 nan 8.360 nan 0.000 0.465 119 L N 1.506 122.755 121.223 0.042 0.000 2.356 119 L HA 0.448 4.786 4.340 -0.002 0.000 0.277 119 L C -1.421 175.467 176.870 0.030 0.000 0.996 119 L CA -0.186 54.538 54.840 -0.193 0.000 0.822 119 L CB 1.139 42.677 42.059 -0.869 0.000 1.256 119 L HN 0.429 nan 8.230 nan 0.000 0.413 120 I N 5.733 126.333 120.570 0.049 0.000 2.354 120 I HA 0.345 4.514 4.170 -0.002 0.000 0.292 120 I C -0.872 175.313 176.117 0.113 0.000 0.989 120 I CA -0.787 60.573 61.300 0.100 0.000 1.188 120 I CB 1.773 39.821 38.000 0.080 0.000 1.342 120 I HN 0.497 nan 8.210 nan 0.000 0.457 121 L N 7.378 128.693 121.223 0.154 0.000 2.295 121 L HA 0.602 4.940 4.340 -0.002 0.000 0.285 121 L C 0.122 177.062 176.870 0.117 0.000 1.035 121 L CA 0.293 55.203 54.840 0.117 0.000 0.806 121 L CB 1.620 43.742 42.059 0.106 0.000 1.214 121 L HN 0.713 nan 8.230 nan 0.000 0.426 122 T N 2.952 117.584 114.554 0.130 0.000 2.885 122 T HA 0.741 5.090 4.350 -0.002 0.000 0.285 122 T C -0.383 174.412 174.700 0.158 0.000 1.019 122 T CA -0.772 61.401 62.100 0.122 0.000 1.010 122 T CB 1.160 70.088 68.868 0.099 0.000 1.022 122 T HN 0.614 nan 8.240 nan 0.000 0.466 123 M N 3.001 122.684 119.600 0.139 0.000 2.263 123 M HA 0.457 4.935 4.480 -0.002 0.000 0.295 123 M C -0.399 175.968 176.300 0.111 0.000 1.028 123 M CA -0.727 54.666 55.300 0.155 0.000 0.921 123 M CB 2.684 35.379 32.600 0.158 0.000 1.601 123 M HN 0.975 nan 8.290 nan 0.000 0.440 124 T N 0.067 114.675 114.554 0.090 0.000 2.863 124 T HA 0.912 5.261 4.350 -0.002 0.000 0.285 124 T C -0.814 173.906 174.700 0.033 0.000 1.009 124 T CA -0.845 61.285 62.100 0.050 0.000 0.989 124 T CB 1.999 70.884 68.868 0.028 0.000 1.004 124 T HN 0.771 nan 8.240 nan 0.000 0.455 125 A N 3.156 125.987 122.820 0.017 0.000 2.411 125 A HA 0.698 5.016 4.320 -0.002 0.000 0.285 125 A C 0.173 177.754 177.584 -0.005 0.000 1.129 125 A CA -0.572 51.467 52.037 0.002 0.000 0.736 125 A CB 0.219 19.217 19.000 -0.003 0.000 1.186 125 A HN 0.949 nan 8.150 nan 0.000 0.445 126 D N 1.173 121.567 120.400 -0.010 0.000 3.771 126 D HA -0.204 4.434 4.640 -0.002 0.000 0.145 126 D C 0.182 176.478 176.300 -0.008 0.000 0.892 126 D CA 2.098 56.091 54.000 -0.012 0.000 1.080 126 D CB -0.434 40.358 40.800 -0.013 0.000 0.498 126 D HN 0.599 nan 8.370 nan 0.000 0.499 127 D N 0.250 120.646 120.400 -0.006 0.000 2.339 127 D HA 0.141 4.780 4.640 -0.002 0.000 0.217 127 D C 0.085 176.386 176.300 0.003 0.000 1.050 127 D CA 0.194 54.193 54.000 -0.002 0.000 0.856 127 D CB 0.349 41.147 40.800 -0.003 0.000 0.922 127 D HN 0.013 nan 8.370 nan 0.000 0.518 128 V N 1.544 121.460 119.914 0.003 0.000 2.432 128 V HA 0.220 4.338 4.120 -0.002 0.000 0.275 128 V C 0.275 176.381 176.094 0.020 0.000 1.043 128 V CA -0.491 61.814 62.300 0.008 0.000 0.925 128 V CB 1.954 33.777 31.823 0.000 0.000 0.985 128 V HN -0.216 nan 8.190 nan 0.000 0.466 129 V N 4.534 124.465 119.914 0.028 0.000 2.487 129 V HA 0.349 4.468 4.120 -0.002 0.000 0.298 129 V C -0.108 176.021 176.094 0.057 0.000 1.028 129 V CA -0.587 61.739 62.300 0.043 0.000 0.860 129 V CB 1.736 33.581 31.823 0.038 0.000 0.991 129 V HN 1.014 nan 8.190 nan 0.000 0.427 130 C N 4.675 124.025 119.300 0.083 0.000 2.319 130 C HA 0.768 5.227 4.460 -0.002 0.000 0.335 130 C C 0.518 175.562 174.990 0.090 0.000 1.274 130 C CA 0.103 59.187 59.018 0.110 0.000 1.806 130 C CB 0.140 27.994 27.740 0.191 0.000 2.329 130 C HN 0.960 nan 8.230 nan 0.000 0.524 131 T N 6.791 121.384 114.554 0.066 0.000 2.792 131 T HA 0.546 4.894 4.350 -0.002 0.000 0.280 131 T C -0.523 174.181 174.700 0.007 0.000 0.990 131 T CA -0.412 61.715 62.100 0.044 0.000 0.960 131 T CB 0.693 69.581 68.868 0.034 0.000 0.939 131 T HN 0.756 nan 8.240 nan 0.000 0.439 132 R N 1.859 122.358 120.500 -0.002 0.000 2.621 132 R HA 0.757 5.096 4.340 -0.002 0.000 0.292 132 R C -1.375 174.843 176.300 -0.136 0.000 0.969 132 R CA -0.890 55.139 56.100 -0.118 0.000 0.887 132 R CB 2.351 32.588 30.300 -0.105 0.000 1.180 132 R HN 0.357 nan 8.270 nan 0.000 0.450 133 V N 3.196 122.917 119.914 -0.322 0.000 2.604 133 V HA 0.543 4.661 4.120 -0.002 0.000 0.305 133 V C -1.215 174.653 176.094 -0.376 0.000 1.043 133 V CA -0.853 61.343 62.300 -0.172 0.000 0.888 133 V CB 1.569 33.352 31.823 -0.067 0.000 0.995 133 V HN 0.613 nan 8.190 nan 0.000 0.429 134 Y N 2.079 122.408 120.300 0.048 0.000 2.581 134 Y HA 0.801 5.349 4.550 -0.003 0.000 0.345 134 Y C -0.192 175.906 175.900 0.329 0.000 1.036 134 Y CA -1.035 57.165 58.100 0.166 0.000 1.042 134 Y CB 2.204 40.774 38.460 0.184 0.000 1.289 134 Y HN 0.445 nan 8.280 nan 0.000 0.471 135 V N 2.059 122.297 119.914 0.540 0.000 2.962 135 V HA 0.573 4.691 4.120 -0.002 0.000 0.313 135 V C -0.670 175.568 176.094 0.239 0.000 1.099 135 V CA -1.157 61.400 62.300 0.429 0.000 0.971 135 V CB 2.080 34.017 31.823 0.190 0.000 1.028 135 V HN 0.782 nan 8.190 nan 0.000 0.430 136 R N 2.853 123.224 120.500 -0.214 0.000 2.643 136 R HA 0.255 4.593 4.340 -0.002 0.000 0.270 136 R C 0.172 176.363 176.300 -0.180 0.000 1.061 136 R CA -0.174 55.631 56.100 -0.492 0.000 1.107 136 R CB 0.538 30.422 30.300 -0.692 0.000 0.999 136 R HN 0.723 nan 8.270 nan 0.000 0.460 137 E N 0.000 120.110 120.200 -0.149 0.000 2.725 137 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 137 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 137 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440