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 1rxd_1_A DATA FIRST_RESID 8 DATA SEQUENCE PVEVTYKNXR FLITHNPTNA TLNKFIEELK KYGVTTIVRV cEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFXXGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHcVAGL DATA SEQUENCE GRAPVLVALA LIEGGXKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKXRL DATA SEQUENCE RF 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.322 177.300 0.037 0.000 1.155 8 P CA 0.000 63.162 63.100 0.103 0.000 0.800 8 P CB 0.000 31.717 31.700 0.028 0.000 0.726 9 V N -1.344 118.581 119.914 0.017 0.000 2.483 9 V HA 0.797 4.926 4.120 0.016 0.000 0.295 9 V C -0.130 175.962 176.094 -0.003 0.000 1.035 9 V CA -0.339 61.965 62.300 0.007 0.000 0.896 9 V CB 2.201 34.026 31.823 0.004 0.000 0.986 9 V HN 0.778 nan 8.190 nan 0.000 0.447 10 E N 2.965 123.171 120.200 0.010 0.000 2.187 10 E HA 0.667 5.026 4.350 0.016 0.000 0.268 10 E C -1.715 174.938 176.600 0.089 0.000 0.896 10 E CA -0.781 55.643 56.400 0.040 0.000 0.766 10 E CB 2.284 32.002 29.700 0.029 0.000 1.142 10 E HN 0.903 nan 8.360 nan 0.000 0.408 11 V N 3.962 123.989 119.914 0.189 0.000 2.588 11 V HA 0.702 4.832 4.120 0.016 0.000 0.304 11 V C -1.019 175.291 176.094 0.360 0.000 1.042 11 V CA 0.027 62.483 62.300 0.260 0.000 0.877 11 V CB 1.893 33.919 31.823 0.339 0.000 0.996 11 V HN 0.846 nan 8.190 nan 0.000 0.425 12 T N 3.497 118.272 114.554 0.370 0.000 2.893 12 T HA 0.716 5.075 4.350 0.016 0.000 0.293 12 T C -1.248 173.709 174.700 0.427 0.000 1.027 12 T CA -0.603 61.670 62.100 0.289 0.000 0.988 12 T CB 1.570 70.529 68.868 0.152 0.000 1.043 12 T HN 1.046 nan 8.240 nan 0.000 0.461 13 Y N 2.233 122.571 120.300 0.064 0.000 2.436 13 Y HA 0.388 4.947 4.550 0.015 0.000 0.327 13 Y C -0.069 175.742 175.900 -0.148 0.000 1.138 13 Y CA -0.962 57.104 58.100 -0.057 0.000 1.042 13 Y CB 0.924 39.290 38.460 -0.156 0.000 1.302 13 Y HN 1.010 nan 8.280 nan 0.000 0.439 14 K N 0.960 121.012 120.400 -0.581 0.000 1.844 14 K HA -0.283 4.047 4.320 0.016 0.000 0.160 14 K C -0.489 175.980 176.600 -0.219 0.000 1.448 14 K CA 1.545 57.531 56.287 -0.501 0.000 0.446 14 K CB -1.478 30.572 32.500 -0.749 0.000 0.635 14 K HN 0.962 nan 8.250 nan 0.000 0.848 18 F N 3.988 124.069 119.950 0.218 0.000 2.546 18 F HA 0.579 5.114 4.527 0.014 0.000 0.320 18 F C -0.533 175.344 175.800 0.127 0.000 1.076 18 F CA -1.090 57.061 58.000 0.251 0.000 0.928 18 F CB 1.942 41.131 39.000 0.316 0.000 1.189 18 F HN 0.295 nan 8.300 nan 0.000 0.465 19 L N 4.132 125.516 121.223 0.268 0.000 2.342 19 L HA 0.577 4.927 4.340 0.016 0.000 0.276 19 L C -1.019 175.917 176.870 0.110 0.000 0.997 19 L CA -0.245 54.627 54.840 0.054 0.000 0.838 19 L CB 0.807 42.784 42.059 -0.136 0.000 1.224 19 L HN 0.489 nan 8.230 nan 0.000 0.416 20 I N 4.900 125.517 120.570 0.077 0.000 2.291 20 I HA 0.258 4.438 4.170 0.016 0.000 0.292 20 I C 0.526 176.669 176.117 0.043 0.000 1.064 20 I CA 0.065 61.400 61.300 0.059 0.000 1.269 20 I CB 1.115 39.121 38.000 0.009 0.000 1.418 20 I HN 0.614 nan 8.210 nan 0.000 0.485 21 T N 4.231 118.848 114.554 0.105 0.000 2.844 21 T HA 0.467 4.827 4.350 0.016 0.000 0.274 21 T C -0.397 174.348 174.700 0.075 0.000 0.991 21 T CA -0.392 61.810 62.100 0.171 0.000 0.983 21 T CB 0.855 69.893 68.868 0.284 0.000 1.310 21 T HN 0.467 nan 8.240 nan 0.000 0.596 22 H N 0.717 119.805 119.070 0.029 0.000 2.544 22 H HA 0.471 5.036 4.556 0.014 0.000 0.342 22 H C -0.082 175.025 175.328 -0.368 0.000 1.185 22 H CA -0.563 55.427 56.048 -0.098 0.000 1.264 22 H CB 0.553 30.262 29.762 -0.089 0.000 1.607 22 H HN 0.455 nan 8.280 nan 0.000 0.550 23 N N 2.683 121.182 118.700 -0.334 0.000 2.442 23 N HA 0.103 4.853 4.740 0.016 0.000 0.265 23 N C -2.383 172.806 175.510 -0.536 0.000 1.138 23 N CA -1.168 51.504 53.050 -0.630 0.000 0.956 23 N CB 0.478 38.822 38.487 -0.239 0.000 1.067 23 N HN 0.357 nan 8.380 nan 0.000 0.474 24 P HA 0.328 nan 4.420 nan 0.000 0.297 24 P C -0.844 176.129 177.300 -0.545 0.000 1.307 24 P CA -0.394 62.206 63.100 -0.834 0.000 0.773 24 P CB 0.749 31.535 31.700 -1.524 0.000 1.265 25 T N -4.513 109.806 114.554 -0.391 0.000 2.916 25 T HA 0.324 4.683 4.350 0.016 0.000 0.292 25 T C 0.995 175.597 174.700 -0.164 0.000 1.064 25 T CA -0.756 61.227 62.100 -0.194 0.000 1.011 25 T CB 0.669 69.468 68.868 -0.114 0.000 1.152 25 T HN 0.295 nan 8.240 nan 0.000 0.510 26 N N 0.270 118.942 118.700 -0.047 0.000 2.137 26 N HA -0.142 4.608 4.740 0.016 0.000 0.190 26 N C 2.009 177.502 175.510 -0.029 0.000 1.017 26 N CA 1.064 54.108 53.050 -0.010 0.000 0.859 26 N CB -0.212 38.293 38.487 0.028 0.000 1.002 26 N HN 0.783 nan 8.380 nan 0.000 0.428 27 A N 0.312 123.109 122.820 -0.038 0.000 2.168 27 A HA -0.046 4.283 4.320 0.016 0.000 0.215 27 A C 1.773 179.333 177.584 -0.039 0.000 1.152 27 A CA 1.353 53.372 52.037 -0.031 0.000 0.716 27 A CB -0.236 18.747 19.000 -0.029 0.000 0.794 27 A HN 0.417 nan 8.150 nan 0.000 0.465 28 T N -4.150 110.362 114.554 -0.070 0.000 3.252 28 T HA 0.300 4.660 4.350 0.016 0.000 0.286 28 T C 1.031 175.704 174.700 -0.045 0.000 1.013 28 T CA -0.121 61.943 62.100 -0.060 0.000 0.914 28 T CB -0.039 68.777 68.868 -0.086 0.000 1.131 28 T HN -0.012 nan 8.240 nan 0.000 0.529 29 L N 2.179 123.375 121.223 -0.046 0.000 2.083 29 L HA 0.102 4.451 4.340 0.016 0.000 0.209 29 L C 2.093 179.018 176.870 0.092 0.000 1.083 29 L CA 1.444 56.290 54.840 0.010 0.000 0.752 29 L CB -0.831 41.230 42.059 0.005 0.000 0.899 29 L HN 0.290 nan 8.230 nan 0.000 0.433 30 N N -0.268 118.463 118.700 0.052 0.000 2.120 30 N HA -0.184 4.566 4.740 0.016 0.000 0.188 30 N C 1.760 177.302 175.510 0.054 0.000 1.024 30 N CA 1.264 54.342 53.050 0.047 0.000 0.852 30 N CB -0.133 38.370 38.487 0.027 0.000 1.003 30 N HN 0.402 nan 8.380 nan 0.000 0.424 31 K N -0.122 120.313 120.400 0.059 0.000 2.097 31 K HA -0.075 4.254 4.320 0.016 0.000 0.205 31 K C 1.897 178.560 176.600 0.106 0.000 1.050 31 K CA 0.571 56.894 56.287 0.061 0.000 0.938 31 K CB -0.261 32.267 32.500 0.047 0.000 0.718 31 K HN 0.057 nan 8.250 nan 0.000 0.442 32 F N 2.264 122.186 119.950 -0.047 0.000 2.069 32 F HA -0.204 4.313 4.527 -0.017 0.000 0.298 32 F C 1.922 177.717 175.800 -0.008 0.000 1.113 32 F CA 1.343 59.313 58.000 -0.050 0.000 1.214 32 F CB -0.374 38.547 39.000 -0.132 0.000 0.978 32 F HN -0.116 nan 8.300 nan 0.000 0.474 33 I N 0.180 120.739 120.570 -0.018 0.000 2.208 33 I HA -0.315 3.865 4.170 0.016 0.000 0.245 33 I C 2.504 178.572 176.117 -0.083 0.000 1.097 33 I CA 1.912 63.151 61.300 -0.101 0.000 1.363 33 I CB -0.674 37.332 38.000 0.010 0.000 1.051 33 I HN 0.294 nan 8.210 nan 0.000 0.413 34 E N 0.925 121.107 120.200 -0.031 0.000 2.085 34 E HA -0.257 4.102 4.350 0.016 0.000 0.194 34 E C 2.038 178.616 176.600 -0.036 0.000 0.994 34 E CA 1.296 57.681 56.400 -0.025 0.000 0.801 34 E CB 0.144 29.840 29.700 -0.007 0.000 0.743 34 E HN 0.367 nan 8.360 nan 0.000 0.453 35 E N 0.503 120.686 120.200 -0.029 0.000 2.072 35 E HA -0.129 4.231 4.350 0.016 0.000 0.190 35 E C 2.340 178.981 176.600 0.068 0.000 0.982 35 E CA 0.613 57.024 56.400 0.018 0.000 0.803 35 E CB -0.221 29.534 29.700 0.092 0.000 0.755 35 E HN 0.396 nan 8.360 nan 0.000 0.453 36 L N 0.750 121.931 121.223 -0.069 0.000 2.042 36 L HA -0.201 4.148 4.340 0.016 0.000 0.210 36 L C 2.487 179.368 176.870 0.018 0.000 1.076 36 L CA 1.325 56.130 54.840 -0.058 0.000 0.749 36 L CB -0.392 41.499 42.059 -0.280 0.000 0.893 36 L HN 0.069 nan 8.230 nan 0.000 0.432 37 K N 0.218 120.602 120.400 -0.028 0.000 2.097 37 K HA -0.184 4.145 4.320 0.016 0.000 0.206 37 K C 2.116 178.705 176.600 -0.018 0.000 1.049 37 K CA 1.327 57.605 56.287 -0.016 0.000 0.933 37 K CB -0.044 32.441 32.500 -0.025 0.000 0.717 37 K HN 0.276 nan 8.250 nan 0.000 0.442 38 K N -0.393 119.973 120.400 -0.055 0.000 2.211 38 K HA -0.118 4.211 4.320 0.016 0.000 0.203 38 K C 1.491 177.988 176.600 -0.171 0.000 1.050 38 K CA 1.096 57.301 56.287 -0.137 0.000 0.945 38 K CB 0.006 32.373 32.500 -0.222 0.000 0.732 38 K HN 0.162 nan 8.250 nan 0.000 0.451 39 Y N 0.224 120.515 120.300 -0.016 0.000 2.490 39 Y HA 0.092 4.648 4.550 0.010 0.000 0.281 39 Y C 1.336 177.242 175.900 0.009 0.000 1.174 39 Y CA 0.496 58.597 58.100 0.003 0.000 1.295 39 Y CB 0.365 38.830 38.460 0.007 0.000 1.062 39 Y HN 0.223 nan 8.280 nan 0.000 0.522 40 G N 0.934 109.801 108.800 0.112 0.000 2.198 40 G HA2 -0.263 3.706 3.960 0.016 0.000 0.260 40 G HA3 -0.263 3.706 3.960 0.016 0.000 0.260 40 G C 0.127 175.073 174.900 0.076 0.000 1.025 40 G CA 0.307 45.451 45.100 0.074 0.000 0.769 40 G HN 0.460 nan 8.290 nan 0.000 0.507 41 V N -0.509 119.453 119.914 0.079 0.000 2.583 41 V HA 0.808 4.937 4.120 0.016 0.000 0.287 41 V C 1.021 177.128 176.094 0.022 0.000 1.051 41 V CA 1.079 63.411 62.300 0.052 0.000 1.010 41 V CB 1.466 33.316 31.823 0.046 0.000 0.988 41 V HN 0.982 nan 8.190 nan 0.000 0.478 42 T N 0.896 115.456 114.554 0.010 0.000 3.043 42 T HA 0.354 4.713 4.350 0.016 0.000 0.272 42 T C 0.438 175.151 174.700 0.023 0.000 0.990 42 T CA 0.304 62.409 62.100 0.009 0.000 0.897 42 T CB -0.160 68.703 68.868 -0.008 0.000 1.111 42 T HN 0.818 nan 8.240 nan 0.000 0.529 43 T N 1.834 116.400 114.554 0.019 0.000 2.993 43 T HA 0.628 4.988 4.350 0.016 0.000 0.312 43 T C -1.180 173.542 174.700 0.037 0.000 1.115 43 T CA -0.599 61.517 62.100 0.026 0.000 1.027 43 T CB 1.926 70.796 68.868 0.002 0.000 1.116 43 T HN 0.218 nan 8.240 nan 0.000 0.464 44 I N 2.094 122.667 120.570 0.004 0.000 2.509 44 I HA 0.602 4.781 4.170 0.016 0.000 0.293 44 I C -0.791 175.260 176.117 -0.111 0.000 1.020 44 I CA -1.191 60.125 61.300 0.027 0.000 1.088 44 I CB 2.166 40.240 38.000 0.123 0.000 1.267 44 I HN 0.272 nan 8.210 nan 0.000 0.430 45 V N 6.477 126.328 119.914 -0.105 0.000 2.378 45 V HA 0.420 4.549 4.120 0.016 0.000 0.288 45 V C -0.115 175.788 176.094 -0.318 0.000 1.016 45 V CA -0.686 61.463 62.300 -0.252 0.000 0.840 45 V CB 1.615 33.394 31.823 -0.073 0.000 0.994 45 V HN 0.639 nan 8.190 nan 0.000 0.431 46 R N 3.404 123.667 120.500 -0.394 0.000 2.215 46 R HA 0.338 4.688 4.340 0.016 0.000 0.336 46 R C 0.606 176.727 176.300 -0.298 0.000 0.996 46 R CA -0.329 55.494 56.100 -0.461 0.000 0.847 46 R CB 1.594 31.652 30.300 -0.404 0.000 1.127 46 R HN 0.701 nan 8.270 nan 0.000 0.465 47 V N -1.416 118.304 119.914 -0.323 0.000 3.647 47 V HA 0.180 4.309 4.120 0.016 0.000 0.279 47 V C 0.568 176.376 176.094 -0.477 0.000 1.314 47 V CA 0.060 62.117 62.300 -0.404 0.000 1.125 47 V CB -0.380 31.066 31.823 -0.627 0.000 0.907 47 V HN 0.597 nan 8.190 nan 0.000 0.434 48 c N -0.761 117.660 118.600 -0.299 0.000 3.455 48 c HA 0.469 5.048 4.570 0.016 0.000 0.357 48 c C 0.430 174.440 174.090 -0.134 0.000 3.109 48 c CA -0.757 55.439 56.329 -0.221 0.000 1.483 48 c CB 1.454 43.858 42.510 -0.177 0.000 3.542 48 c HN 0.575 nan 8.230 nan 0.000 0.511 49 E N 0.841 120.986 120.200 -0.091 0.000 2.452 49 E HA 0.310 4.669 4.350 0.016 0.000 0.261 49 E C -0.366 176.192 176.600 -0.071 0.000 0.987 49 E CA 0.029 56.388 56.400 -0.068 0.000 0.926 49 E CB 0.523 30.195 29.700 -0.047 0.000 0.934 49 E HN 0.692 nan 8.360 nan 0.000 0.452 50 A N 3.629 126.390 122.820 -0.099 0.000 2.279 50 A HA 0.210 4.539 4.320 0.016 0.000 0.306 50 A C 0.596 178.100 177.584 -0.134 0.000 1.300 50 A CA -0.113 51.825 52.037 -0.164 0.000 0.925 50 A CB 0.291 19.181 19.000 -0.183 0.000 1.152 50 A HN 0.724 nan 8.150 nan 0.000 0.544 51 T N -0.909 113.574 114.554 -0.119 0.000 3.040 51 T HA 0.394 4.753 4.350 0.016 0.000 0.266 51 T C -0.080 174.649 174.700 0.049 0.000 1.005 51 T CA 0.260 62.347 62.100 -0.021 0.000 0.906 51 T CB -0.667 68.223 68.868 0.037 0.000 1.082 51 T HN 0.883 nan 8.240 nan 0.000 0.531 52 Y N -1.049 119.231 120.300 -0.032 0.000 2.562 52 Y HA 0.776 5.346 4.550 0.033 0.000 0.345 52 Y C -0.928 174.965 175.900 -0.011 0.000 1.045 52 Y CA -2.209 55.870 58.100 -0.035 0.000 1.028 52 Y CB 0.659 39.076 38.460 -0.071 0.000 1.297 52 Y HN -0.058 nan 8.280 nan 0.000 0.463 53 D N 0.858 121.356 120.400 0.163 0.000 2.382 53 D HA 0.208 4.858 4.640 0.016 0.000 0.245 53 D C 0.921 177.329 176.300 0.180 0.000 1.120 53 D CA 0.590 54.648 54.000 0.095 0.000 0.890 53 D CB 1.258 42.108 40.800 0.084 0.000 1.201 53 D HN 0.800 nan 8.370 nan 0.000 0.433 54 T N -1.274 113.332 114.554 0.086 0.000 3.054 54 T HA -0.005 4.355 4.350 0.016 0.000 0.255 54 T C 1.750 176.515 174.700 0.108 0.000 1.035 54 T CA 0.452 62.628 62.100 0.126 0.000 0.941 54 T CB -0.298 68.592 68.868 0.036 0.000 1.026 54 T HN 0.471 nan 8.240 nan 0.000 0.533 55 T N 1.491 116.096 114.554 0.084 0.000 2.684 55 T HA -0.112 4.248 4.350 0.016 0.000 0.267 55 T C 1.756 176.503 174.700 0.077 0.000 1.036 55 T CA 0.871 63.013 62.100 0.070 0.000 1.148 55 T CB -0.771 68.129 68.868 0.054 0.000 0.863 55 T HN 0.200 nan 8.240 nan 0.000 0.436 56 L N 1.067 122.343 121.223 0.088 0.000 2.046 56 L HA 0.041 4.391 4.340 0.016 0.000 0.208 56 L C 2.966 179.891 176.870 0.092 0.000 1.077 56 L CA 1.009 55.897 54.840 0.081 0.000 0.747 56 L CB -0.942 41.166 42.059 0.081 0.000 0.896 56 L HN 0.220 nan 8.230 nan 0.000 0.432 57 V N -0.747 119.244 119.914 0.128 0.000 2.261 57 V HA -0.245 3.884 4.120 0.016 0.000 0.246 57 V C 2.509 178.665 176.094 0.102 0.000 1.047 57 V CA 1.553 63.934 62.300 0.135 0.000 1.015 57 V CB -0.575 31.377 31.823 0.215 0.000 0.642 57 V HN 0.427 nan 8.190 nan 0.000 0.446 58 E N 0.360 120.622 120.200 0.103 0.000 2.118 58 E HA -0.227 4.132 4.350 0.016 0.000 0.195 58 E C 2.205 178.848 176.600 0.073 0.000 0.992 58 E CA 1.125 57.584 56.400 0.099 0.000 0.804 58 E CB -0.260 29.501 29.700 0.102 0.000 0.741 58 E HN 0.576 nan 8.360 nan 0.000 0.458 59 K N 0.552 120.989 120.400 0.062 0.000 2.362 59 K HA -0.072 4.257 4.320 0.016 0.000 0.200 59 K C 1.425 178.048 176.600 0.038 0.000 1.046 59 K CA 0.518 56.833 56.287 0.045 0.000 0.952 59 K CB 0.182 32.707 32.500 0.041 0.000 0.753 59 K HN 0.009 nan 8.250 nan 0.000 0.466 60 E N -0.272 119.954 120.200 0.043 0.000 2.465 60 E HA 0.026 4.385 4.350 0.016 0.000 0.191 60 E C 0.692 177.308 176.600 0.028 0.000 1.053 60 E CA 0.228 56.646 56.400 0.031 0.000 0.869 60 E CB 0.786 30.504 29.700 0.030 0.000 0.977 60 E HN 0.460 nan 8.360 nan 0.000 0.483 61 G N 1.701 110.522 108.800 0.035 0.000 2.136 61 G HA2 -0.267 3.703 3.960 0.016 0.000 0.242 61 G HA3 -0.267 3.703 3.960 0.016 0.000 0.242 61 G C 0.253 175.179 174.900 0.043 0.000 0.989 61 G CA 0.000 45.118 45.100 0.031 0.000 0.682 61 G HN 0.267 nan 8.290 nan 0.000 0.522 62 I N 1.256 121.862 120.570 0.061 0.000 2.359 62 I HA 0.286 4.466 4.170 0.016 0.000 0.284 62 I C 0.364 176.552 176.117 0.118 0.000 1.018 62 I CA -1.114 60.229 61.300 0.072 0.000 1.173 62 I CB 1.056 39.085 38.000 0.048 0.000 1.326 62 I HN 0.173 nan 8.210 nan 0.000 0.462 63 H N 6.121 125.193 119.070 0.002 0.000 2.722 63 H HA 0.393 4.957 4.556 0.015 0.000 0.328 63 H C -0.960 174.357 175.328 -0.019 0.000 1.067 63 H CA -0.069 55.974 56.048 -0.008 0.000 1.447 63 H CB 0.985 30.733 29.762 -0.023 0.000 1.469 63 H HN 0.248 nan 8.280 nan 0.000 0.544 64 V N 7.345 126.999 119.914 -0.433 0.000 2.435 64 V HA 0.282 4.411 4.120 0.016 0.000 0.290 64 V C -0.115 175.607 176.094 -0.621 0.000 1.030 64 V CA -0.781 61.292 62.300 -0.377 0.000 0.881 64 V CB 1.361 33.083 31.823 -0.169 0.000 0.983 64 V HN 0.608 nan 8.190 nan 0.000 0.445 65 L N 3.888 124.773 121.223 -0.563 0.000 2.356 65 L HA 0.593 4.942 4.340 0.016 0.000 0.277 65 L C -1.009 175.478 176.870 -0.639 0.000 0.996 65 L CA -0.613 53.806 54.840 -0.702 0.000 0.822 65 L CB 2.087 43.495 42.059 -1.085 0.000 1.256 65 L HN 0.526 nan 8.230 nan 0.000 0.413 66 D N 3.199 123.341 120.400 -0.429 0.000 2.454 66 D HA 0.254 4.903 4.640 0.016 0.000 0.225 66 D C -0.910 175.419 176.300 0.048 0.000 1.081 66 D CA -0.026 53.844 54.000 -0.216 0.000 0.864 66 D CB 0.818 41.546 40.800 -0.121 0.000 1.040 66 D HN 0.268 nan 8.370 nan 0.000 0.517 67 W N 4.501 125.783 121.300 -0.030 0.000 1.986 67 W HA 0.246 4.919 4.660 0.022 0.000 0.287 67 W C -2.343 174.181 176.519 0.008 0.000 0.866 67 W CA -2.473 54.890 57.345 0.030 0.000 2.056 67 W CB -0.056 29.462 29.460 0.096 0.000 2.290 67 W HN 0.146 nan 8.180 nan 0.000 0.396 68 P HA 0.229 nan 4.420 nan 0.000 0.271 68 P C -0.623 176.733 177.300 0.094 0.000 1.216 68 P CA 0.548 63.641 63.100 -0.013 0.000 0.776 68 P CB 1.104 32.790 31.700 -0.024 0.000 0.881 73 A N 1.754 124.569 122.820 -0.007 0.000 2.561 73 A HA 0.545 4.874 4.320 0.016 0.000 0.251 73 A C -1.937 175.573 177.584 -0.123 0.000 1.062 73 A CA 0.026 52.038 52.037 -0.041 0.000 0.761 73 A CB -0.758 18.247 19.000 0.007 0.000 0.986 73 A HN 0.296 nan 8.150 nan 0.000 0.510 74 P HA 0.281 nan 4.420 nan 0.000 0.272 74 P C -2.487 174.453 177.300 -0.600 0.000 1.230 74 P CA -0.966 61.710 63.100 -0.707 0.000 0.788 74 P CB -0.143 31.071 31.700 -0.810 0.000 0.949 75 P HA 0.034 nan 4.420 nan 0.000 0.268 75 P C -0.056 177.046 177.300 -0.330 0.000 1.204 75 P CA 0.069 62.675 63.100 -0.824 0.000 0.768 75 P CB 0.182 31.291 31.700 -0.984 0.000 0.842 76 S N 2.392 117.979 115.700 -0.188 0.000 2.584 76 S HA 0.067 4.547 4.470 0.016 0.000 0.270 76 S C 1.226 175.779 174.600 -0.079 0.000 1.346 76 S CA -0.349 57.792 58.200 -0.098 0.000 1.018 76 S CB 0.250 63.413 63.200 -0.063 0.000 0.899 76 S HN 0.343 nan 8.310 nan 0.000 0.542 77 N N 1.020 119.697 118.700 -0.039 0.000 2.205 77 N HA -0.176 4.574 4.740 0.016 0.000 0.186 77 N C 1.705 177.188 175.510 -0.044 0.000 1.015 77 N CA 1.529 54.569 53.050 -0.015 0.000 0.862 77 N CB -0.518 37.965 38.487 -0.007 0.000 0.986 77 N HN 0.788 nan 8.380 nan 0.000 0.429 78 Q N 1.277 121.032 119.800 -0.075 0.000 2.046 78 Q HA 0.056 4.406 4.340 0.016 0.000 0.200 78 Q C 2.038 177.908 176.000 -0.216 0.000 0.975 78 Q CA 1.056 56.789 55.803 -0.117 0.000 0.836 78 Q CB -0.269 28.404 28.738 -0.109 0.000 0.896 78 Q HN 0.364 nan 8.270 nan 0.000 0.428 79 I N -0.615 119.811 120.570 -0.239 0.000 2.179 79 I HA -0.265 3.914 4.170 0.016 0.000 0.242 79 I C 2.045 178.026 176.117 -0.226 0.000 1.088 79 I CA 0.934 62.012 61.300 -0.370 0.000 1.357 79 I CB -0.296 37.595 38.000 -0.181 0.000 1.051 79 I HN 0.087 nan 8.210 nan 0.000 0.409 80 V N 0.850 120.718 119.914 -0.077 0.000 2.287 80 V HA -0.310 3.819 4.120 0.016 0.000 0.248 80 V C 2.106 178.271 176.094 0.118 0.000 1.053 80 V CA 2.045 64.394 62.300 0.082 0.000 1.027 80 V CB -0.685 31.218 31.823 0.132 0.000 0.646 80 V HN 0.418 nan 8.190 nan 0.000 0.447 81 D N -0.009 120.403 120.400 0.021 0.000 2.117 81 D HA -0.166 4.483 4.640 0.016 0.000 0.197 81 D C 1.908 178.200 176.300 -0.014 0.000 0.987 81 D CA 1.510 55.520 54.000 0.016 0.000 0.829 81 D CB -0.354 40.436 40.800 -0.017 0.000 0.961 81 D HN 0.428 nan 8.370 nan 0.000 0.460 82 D N -0.070 120.239 120.400 -0.152 0.000 2.144 82 D HA -0.135 4.514 4.640 0.016 0.000 0.199 82 D C 1.850 178.155 176.300 0.009 0.000 0.984 82 D CA 0.400 54.269 54.000 -0.219 0.000 0.834 82 D CB -0.432 39.933 40.800 -0.725 0.000 0.955 82 D HN 0.421 nan 8.370 nan 0.000 0.465 83 W N 0.998 122.206 121.300 -0.153 0.000 2.354 83 W HA -0.200 4.467 4.660 0.013 0.000 0.315 83 W C 1.449 178.106 176.519 0.230 0.000 1.206 83 W CA 0.502 57.991 57.345 0.241 0.000 1.290 83 W CB -0.247 29.345 29.460 0.220 0.000 1.152 83 W HN -0.057 nan 8.180 nan 0.000 0.489 84 L N 1.211 122.505 121.223 0.118 0.000 2.131 84 L HA -0.197 4.152 4.340 0.016 0.000 0.210 84 L C 2.905 179.765 176.870 -0.017 0.000 1.092 84 L CA 2.164 57.008 54.840 0.006 0.000 0.759 84 L CB -1.585 40.548 42.059 0.124 0.000 0.903 84 L HN -0.038 nan 8.230 nan 0.000 0.435 85 S N -0.938 114.775 115.700 0.023 0.000 2.387 85 S HA -0.127 4.352 4.470 0.016 0.000 0.226 85 S C 1.978 176.581 174.600 0.005 0.000 1.026 85 S CA 0.937 59.149 58.200 0.019 0.000 0.972 85 S CB -0.207 63.018 63.200 0.041 0.000 0.814 85 S HN 0.310 nan 8.310 nan 0.000 0.477 86 L N 1.532 122.773 121.223 0.030 0.000 2.027 86 L HA 0.059 4.408 4.340 0.016 0.000 0.206 86 L C 2.300 179.057 176.870 -0.188 0.000 1.074 86 L CA 1.605 56.438 54.840 -0.011 0.000 0.745 86 L CB -0.775 41.363 42.059 0.131 0.000 0.898 86 L HN 0.186 nan 8.230 nan 0.000 0.433 87 V N 0.126 119.880 119.914 -0.267 0.000 2.287 87 V HA -0.342 3.788 4.120 0.016 0.000 0.248 87 V C 2.666 178.765 176.094 0.009 0.000 1.053 87 V CA 2.212 64.420 62.300 -0.153 0.000 1.027 87 V CB -0.723 31.060 31.823 -0.067 0.000 0.646 87 V HN 0.546 nan 8.190 nan 0.000 0.447 88 K N -0.083 120.303 120.400 -0.023 0.000 1.991 88 K HA -0.218 4.112 4.320 0.016 0.000 0.212 88 K C 2.243 178.821 176.600 -0.037 0.000 1.049 88 K CA 2.313 58.586 56.287 -0.024 0.000 0.932 88 K CB -0.278 32.195 32.500 -0.044 0.000 0.717 88 K HN 0.455 nan 8.250 nan 0.000 0.441 89 I N 0.489 121.022 120.570 -0.062 0.000 2.286 89 I HA -0.245 3.934 4.170 0.016 0.000 0.245 89 I C 1.761 177.815 176.117 -0.105 0.000 1.104 89 I CA 1.191 62.452 61.300 -0.066 0.000 1.397 89 I CB -0.018 37.953 38.000 -0.049 0.000 1.072 89 I HN 0.160 nan 8.210 nan 0.000 0.417 90 K N 0.937 121.211 120.400 -0.210 0.000 2.009 90 K HA -0.172 4.157 4.320 0.016 0.000 0.210 90 K C 1.902 178.332 176.600 -0.283 0.000 1.049 90 K CA 1.857 57.954 56.287 -0.316 0.000 0.929 90 K CB -1.043 31.128 32.500 -0.547 0.000 0.714 90 K HN 0.383 nan 8.250 nan 0.000 0.440 91 F N 0.586 120.497 119.950 -0.066 0.000 2.546 91 F HA -0.061 4.476 4.527 0.015 0.000 0.298 91 F C 2.554 178.327 175.800 -0.044 0.000 1.120 91 F CA 0.462 58.425 58.000 -0.061 0.000 1.456 91 F CB -0.039 38.922 39.000 -0.066 0.000 1.088 91 F HN 0.044 nan 8.300 nan 0.000 0.572 92 R N 0.900 121.445 120.500 0.076 0.000 2.074 92 R HA -0.061 4.288 4.340 0.016 0.000 0.218 92 R C 2.284 178.590 176.300 0.010 0.000 1.137 92 R CA 1.111 57.232 56.100 0.034 0.000 0.998 92 R CB -0.164 30.136 30.300 -0.000 0.000 0.895 92 R HN 0.377 nan 8.270 nan 0.000 0.442 93 E N 0.185 120.376 120.200 -0.015 0.000 2.208 93 E HA -0.128 4.232 4.350 0.016 0.000 0.193 93 E C -0.224 176.368 176.600 -0.014 0.000 0.988 93 E CA 0.988 57.376 56.400 -0.020 0.000 0.828 93 E CB 0.194 29.873 29.700 -0.034 0.000 0.763 93 E HN 0.296 nan 8.360 nan 0.000 0.478 94 E N 2.485 122.676 120.200 -0.014 0.000 3.303 94 E HA 0.218 4.577 4.350 0.016 0.000 0.215 94 E C -2.491 174.132 176.600 0.039 0.000 1.181 94 E CA -2.433 53.966 56.400 -0.002 0.000 0.998 94 E CB 1.293 30.975 29.700 -0.029 0.000 1.312 94 E HN 0.242 nan 8.360 nan 0.000 0.412 95 P HA -0.086 nan 4.420 nan 0.000 0.262 95 P C 0.841 178.183 177.300 0.070 0.000 1.182 95 P CA 1.023 64.163 63.100 0.067 0.000 0.761 95 P CB 0.858 32.582 31.700 0.041 0.000 0.795 96 G N 1.738 110.595 108.800 0.094 0.000 2.159 96 G HA2 -0.277 3.692 3.960 0.016 0.000 0.256 96 G HA3 -0.277 3.692 3.960 0.016 0.000 0.256 96 G C 0.408 175.372 174.900 0.106 0.000 0.977 96 G CA 0.046 45.194 45.100 0.080 0.000 0.652 96 G HN 0.927 nan 8.290 nan 0.000 0.531 97 C N -1.026 118.361 119.300 0.146 0.000 2.480 97 C HA 0.880 5.349 4.460 0.016 0.000 0.344 97 C C 1.263 176.376 174.990 0.205 0.000 1.380 97 C CA -0.706 58.385 59.018 0.121 0.000 2.386 97 C CB 1.212 28.974 27.740 0.037 0.000 2.210 97 C HN 1.239 nan 8.230 nan 0.000 0.640 98 C N 1.397 120.780 119.300 0.138 0.000 2.626 98 C HA 0.752 5.221 4.460 0.016 0.000 0.310 98 C C -0.565 174.479 174.990 0.091 0.000 1.191 98 C CA -0.608 58.508 59.018 0.164 0.000 1.517 98 C CB 0.096 27.923 27.740 0.145 0.000 2.102 98 C HN 0.881 nan 8.230 nan 0.000 0.479 99 I N 4.846 125.493 120.570 0.128 0.000 2.354 99 I HA 0.528 4.707 4.170 0.016 0.000 0.292 99 I C 0.594 176.900 176.117 0.315 0.000 0.989 99 I CA -0.109 61.294 61.300 0.173 0.000 1.188 99 I CB 1.565 39.694 38.000 0.216 0.000 1.342 99 I HN 0.857 nan 8.210 nan 0.000 0.457 100 A N 6.611 129.567 122.820 0.226 0.000 2.303 100 A HA 0.859 5.188 4.320 0.016 0.000 0.317 100 A C -0.651 177.075 177.584 0.235 0.000 1.149 100 A CA -0.419 51.748 52.037 0.217 0.000 0.822 100 A CB 1.232 20.317 19.000 0.142 0.000 1.131 100 A HN 0.470 nan 8.150 nan 0.000 0.493 101 V N 2.516 122.552 119.914 0.205 0.000 2.808 101 V HA 0.630 4.759 4.120 0.016 0.000 0.308 101 V C -0.819 175.334 176.094 0.099 0.000 1.099 101 V CA -0.534 61.820 62.300 0.090 0.000 0.920 101 V CB 1.851 33.707 31.823 0.055 0.000 1.014 101 V HN 1.349 nan 8.190 nan 0.000 0.425 102 H N 0.961 120.036 119.070 0.009 0.000 3.037 102 H HA 0.797 5.364 4.556 0.018 0.000 0.355 102 H C -0.401 174.874 175.328 -0.088 0.000 1.263 102 H CA -0.321 55.708 56.048 -0.032 0.000 1.129 102 H CB 1.239 31.025 29.762 0.039 0.000 1.861 102 H HN 0.671 nan 8.280 nan 0.000 0.546 103 c N 1.041 119.710 118.600 0.115 0.000 2.332 103 c HA 0.616 5.196 4.570 0.016 0.000 0.070 103 c C 1.496 175.654 174.090 0.112 0.000 2.415 103 c CA 1.037 57.368 56.329 0.003 0.000 1.820 103 c CB 0.308 42.755 42.510 -0.106 0.000 2.740 103 c HN 0.944 nan 8.230 nan 0.000 0.314 104 V N -1.372 118.543 119.914 0.003 0.000 3.245 104 V HA 0.597 4.726 4.120 0.016 0.000 0.246 104 V C 0.335 176.415 176.094 -0.024 0.000 1.487 104 V CA 0.734 63.035 62.300 0.001 0.000 1.154 104 V CB -0.174 31.641 31.823 -0.013 0.000 0.971 104 V HN 1.060 nan 8.190 nan 0.000 0.443 105 A N 0.578 123.376 122.820 -0.036 0.000 2.815 105 A HA 0.848 5.177 4.320 0.016 0.000 0.318 105 A C 0.533 178.095 177.584 -0.037 0.000 1.186 105 A CA 0.336 52.359 52.037 -0.023 0.000 0.754 105 A CB -0.073 18.914 19.000 -0.021 0.000 1.151 105 A HN 2.163 nan 8.150 nan 0.000 0.452 106 G N 0.467 109.242 108.800 -0.041 0.000 2.698 106 G HA2 -0.058 3.912 3.960 0.016 0.000 0.225 106 G HA3 -0.058 3.912 3.960 0.016 0.000 0.225 106 G C 0.501 175.253 174.900 -0.248 0.000 1.345 106 G CA -0.398 44.641 45.100 -0.102 0.000 0.871 106 G HN 0.802 nan 8.290 nan 0.000 0.540 107 L N 1.494 122.572 121.223 -0.242 0.000 2.012 107 L HA 0.061 4.410 4.340 0.016 0.000 0.210 107 L C 2.966 179.726 176.870 -0.183 0.000 1.073 107 L CA 3.516 58.212 54.840 -0.239 0.000 0.748 107 L CB -2.339 39.596 42.059 -0.207 0.000 0.891 107 L HN 2.484 nan 8.230 nan 0.000 0.431 108 G N 0.997 109.710 108.800 -0.145 0.000 2.622 108 G HA2 -0.418 3.552 3.960 0.016 0.000 0.307 108 G HA3 -0.418 3.552 3.960 0.016 0.000 0.307 108 G C 0.926 175.754 174.900 -0.120 0.000 1.226 108 G CA 0.724 45.754 45.100 -0.117 0.000 0.997 108 G HN 0.522 nan 8.290 nan 0.000 0.551 109 R N 0.873 121.304 120.500 -0.115 0.000 2.359 109 R HA 0.642 4.992 4.340 0.016 0.000 0.231 109 R C 2.471 178.732 176.300 -0.064 0.000 0.913 109 R CA 1.268 57.335 56.100 -0.054 0.000 1.075 109 R CB -0.114 30.160 30.300 -0.042 0.000 1.087 109 R HN 0.877 nan 8.270 nan 0.000 0.515 110 A N 3.459 126.198 122.820 -0.134 0.000 1.908 110 A HA -0.075 4.254 4.320 0.016 0.000 0.218 110 A C -0.215 177.305 177.584 -0.107 0.000 1.181 110 A CA 0.980 52.942 52.037 -0.125 0.000 0.627 110 A CB -1.215 17.719 19.000 -0.111 0.000 0.818 110 A HN 0.331 nan 8.150 nan 0.000 0.445 111 P HA -0.028 nan 4.420 nan 0.000 0.230 111 P C 1.443 178.777 177.300 0.056 0.000 1.158 111 P CA 0.909 63.919 63.100 -0.151 0.000 0.769 111 P CB -0.135 31.284 31.700 -0.468 0.000 0.807 112 V N 0.810 120.797 119.914 0.123 0.000 2.255 112 V HA -0.239 3.891 4.120 0.016 0.000 0.247 112 V C 2.783 178.882 176.094 0.008 0.000 1.051 112 V CA 1.681 64.119 62.300 0.230 0.000 1.018 112 V CB -1.231 30.731 31.823 0.232 0.000 0.641 112 V HN 0.048 nan 8.190 nan 0.000 0.445 113 L N -0.338 120.775 121.223 -0.183 0.000 2.083 113 L HA -0.150 4.199 4.340 0.016 0.000 0.209 113 L C 2.461 179.142 176.870 -0.316 0.000 1.083 113 L CA 1.073 55.567 54.840 -0.577 0.000 0.752 113 L CB -0.638 40.655 42.059 -1.276 0.000 0.899 113 L HN 0.233 nan 8.230 nan 0.000 0.433 114 V N 0.105 119.887 119.914 -0.220 0.000 2.343 114 V HA -0.285 3.844 4.120 0.016 0.000 0.247 114 V C 2.784 178.855 176.094 -0.039 0.000 1.051 114 V CA 1.780 63.944 62.300 -0.227 0.000 1.036 114 V CB -0.971 30.746 31.823 -0.177 0.000 0.654 114 V HN 0.482 nan 8.190 nan 0.000 0.451 115 A N -0.250 122.610 122.820 0.067 0.000 1.933 115 A HA -0.178 4.151 4.320 0.016 0.000 0.218 115 A C 2.134 179.714 177.584 -0.008 0.000 1.175 115 A CA 1.799 53.875 52.037 0.065 0.000 0.628 115 A CB -0.556 18.485 19.000 0.067 0.000 0.814 115 A HN 0.412 nan 8.150 nan 0.000 0.444 116 L N -0.440 120.755 121.223 -0.046 0.000 2.046 116 L HA -0.125 4.225 4.340 0.016 0.000 0.208 116 L C 2.969 179.943 176.870 0.173 0.000 1.077 116 L CA 1.916 56.702 54.840 -0.089 0.000 0.747 116 L CB -0.961 41.007 42.059 -0.152 0.000 0.896 116 L HN 0.401 nan 8.230 nan 0.000 0.432 117 A N -0.947 122.070 122.820 0.328 0.000 1.933 117 A HA -0.162 4.168 4.320 0.016 0.000 0.218 117 A C 2.287 180.044 177.584 0.289 0.000 1.175 117 A CA 1.591 53.854 52.037 0.376 0.000 0.628 117 A CB -0.713 18.534 19.000 0.413 0.000 0.814 117 A HN 0.404 nan 8.150 nan 0.000 0.444 118 L N -0.675 120.652 121.223 0.173 0.000 2.056 118 L HA -0.152 4.198 4.340 0.016 0.000 0.207 118 L C 2.454 179.351 176.870 0.045 0.000 1.078 118 L CA 1.129 56.011 54.840 0.069 0.000 0.749 118 L CB -0.528 41.486 42.059 -0.075 0.000 0.901 118 L HN 0.365 nan 8.230 nan 0.000 0.433 119 I N -0.303 120.310 120.570 0.072 0.000 2.226 119 I HA -0.254 3.925 4.170 0.016 0.000 0.245 119 I C 2.492 178.714 176.117 0.175 0.000 1.100 119 I CA 1.044 62.407 61.300 0.104 0.000 1.374 119 I CB -0.176 37.914 38.000 0.149 0.000 1.057 119 I HN 0.208 nan 8.210 nan 0.000 0.413 120 E N 1.089 121.433 120.200 0.239 0.000 2.204 120 E HA -0.138 4.221 4.350 0.016 0.000 0.195 120 E C 2.079 178.870 176.600 0.318 0.000 0.990 120 E CA 1.154 57.722 56.400 0.279 0.000 0.821 120 E CB -0.364 29.520 29.700 0.307 0.000 0.750 120 E HN 0.446 nan 8.360 nan 0.000 0.477 121 G N -1.178 107.793 108.800 0.285 0.000 2.650 121 G HA2 0.309 4.278 3.960 0.016 0.000 0.214 121 G HA3 0.309 4.278 3.960 0.016 0.000 0.214 121 G C 0.602 175.550 174.900 0.079 0.000 1.136 121 G CA 0.476 45.671 45.100 0.159 0.000 0.789 121 G HN 0.561 nan 8.290 nan 0.000 0.536 125 Y N 0.653 120.908 120.300 -0.075 0.000 2.207 125 Y HA -0.187 4.372 4.550 0.015 0.000 0.287 125 Y C 1.308 177.121 175.900 -0.145 0.000 1.156 125 Y CA 1.831 59.856 58.100 -0.124 0.000 1.182 125 Y CB -0.235 38.143 38.460 -0.137 0.000 0.979 125 Y HN 0.646 nan 8.280 nan 0.000 0.521 126 E N 0.772 120.348 120.200 -1.040 0.000 2.077 126 E HA -0.167 4.193 4.350 0.016 0.000 0.193 126 E C 1.671 178.058 176.600 -0.355 0.000 0.989 126 E CA 1.585 57.510 56.400 -0.792 0.000 0.800 126 E CB -0.282 29.029 29.700 -0.648 0.000 0.746 126 E HN 0.573 nan 8.360 nan 0.000 0.452 127 D N 0.483 120.724 120.400 -0.265 0.000 2.097 127 D HA -0.149 4.500 4.640 0.016 0.000 0.195 127 D C 1.887 178.115 176.300 -0.120 0.000 0.989 127 D CA 1.545 55.446 54.000 -0.166 0.000 0.827 127 D CB -0.502 40.188 40.800 -0.183 0.000 0.966 127 D HN 0.224 nan 8.370 nan 0.000 0.456 128 A N 0.601 123.332 122.820 -0.149 0.000 1.902 128 A HA -0.144 4.185 4.320 0.016 0.000 0.217 128 A C 2.507 180.097 177.584 0.010 0.000 1.181 128 A CA 1.288 53.279 52.037 -0.077 0.000 0.623 128 A CB -0.817 18.131 19.000 -0.087 0.000 0.818 128 A HN 0.153 nan 8.150 nan 0.000 0.443 129 V N 0.096 119.933 119.914 -0.129 0.000 2.343 129 V HA -0.260 3.869 4.120 0.016 0.000 0.247 129 V C 2.761 178.898 176.094 0.072 0.000 1.051 129 V CA 2.064 64.287 62.300 -0.128 0.000 1.036 129 V CB -0.696 30.955 31.823 -0.287 0.000 0.654 129 V HN 0.562 nan 8.190 nan 0.000 0.451 130 Q N -1.181 118.633 119.800 0.022 0.000 2.079 130 Q HA -0.178 4.171 4.340 0.016 0.000 0.200 130 Q C 2.135 178.202 176.000 0.112 0.000 0.974 130 Q CA 1.652 57.487 55.803 0.054 0.000 0.840 130 Q CB -0.536 28.213 28.738 0.017 0.000 0.898 130 Q HN 0.630 nan 8.270 nan 0.000 0.430 131 F N 1.232 121.165 119.950 -0.029 0.000 2.161 131 F HA -0.209 4.328 4.527 0.015 0.000 0.300 131 F C 1.950 177.772 175.800 0.036 0.000 1.089 131 F CA 0.911 58.898 58.000 -0.022 0.000 1.282 131 F CB 0.026 38.976 39.000 -0.083 0.000 1.010 131 F HN -0.003 nan 8.300 nan 0.000 0.485 132 I N -0.259 120.437 120.570 0.209 0.000 2.406 132 I HA -0.139 4.040 4.170 0.016 0.000 0.249 132 I C 2.316 178.483 176.117 0.083 0.000 1.122 132 I CA 1.085 62.484 61.300 0.165 0.000 1.431 132 I CB -1.312 36.903 38.000 0.357 0.000 1.087 132 I HN 0.106 nan 8.210 nan 0.000 0.424 133 R N 0.302 120.878 120.500 0.126 0.000 2.189 133 R HA -0.133 4.217 4.340 0.016 0.000 0.223 133 R C 2.095 178.401 176.300 0.010 0.000 1.092 133 R CA 0.572 56.718 56.100 0.076 0.000 0.989 133 R CB -0.163 30.201 30.300 0.106 0.000 0.876 133 R HN 0.388 nan 8.270 nan 0.000 0.457 134 Q N 0.591 120.373 119.800 -0.031 0.000 2.291 134 Q HA -0.141 4.209 4.340 0.016 0.000 0.205 134 Q C 1.012 176.965 176.000 -0.078 0.000 0.970 134 Q CA 1.429 57.191 55.803 -0.069 0.000 0.876 134 Q CB 0.329 28.989 28.738 -0.131 0.000 0.935 134 Q HN 0.055 nan 8.270 nan 0.000 0.455 135 K N -0.631 119.721 120.400 -0.080 0.000 2.313 135 K HA 0.086 4.415 4.320 0.016 0.000 0.197 135 K C 0.310 176.892 176.600 -0.029 0.000 1.061 135 K CA 0.326 56.575 56.287 -0.062 0.000 0.980 135 K CB 0.646 33.101 32.500 -0.074 0.000 0.888 135 K HN -0.190 nan 8.250 nan 0.000 0.502 136 R N 0.781 121.266 120.500 -0.024 0.000 2.680 136 R HA 0.159 4.508 4.340 0.016 0.000 0.278 136 R C 0.634 176.927 176.300 -0.012 0.000 1.582 136 R CA -0.297 55.789 56.100 -0.023 0.000 1.177 136 R CB 0.161 30.430 30.300 -0.052 0.000 1.232 136 R HN 0.066 nan 8.270 nan 0.000 0.528 137 R N 1.627 122.127 120.500 -0.001 0.000 2.134 137 R HA -0.139 4.210 4.340 0.016 0.000 0.248 137 R C 0.938 177.250 176.300 0.020 0.000 1.143 137 R CA 2.175 58.283 56.100 0.013 0.000 0.957 137 R CB -0.702 29.604 30.300 0.010 0.000 0.867 137 R HN 0.541 nan 8.270 nan 0.000 0.441 138 G N 0.804 109.605 108.800 0.002 0.000 3.026 138 G HA2 0.271 4.240 3.960 0.016 0.000 0.208 138 G HA3 0.271 4.240 3.960 0.016 0.000 0.208 138 G C 0.383 175.269 174.900 -0.023 0.000 1.169 138 G CA 0.125 45.226 45.100 0.001 0.000 0.788 138 G HN 0.645 nan 8.290 nan 0.000 0.533 139 A N 0.265 123.049 122.820 -0.061 0.000 2.540 139 A HA 0.532 4.861 4.320 0.016 0.000 0.239 139 A C 0.008 177.544 177.584 -0.080 0.000 1.061 139 A CA -0.110 51.779 52.037 -0.247 0.000 0.758 139 A CB -0.534 18.244 19.000 -0.369 0.000 0.991 139 A HN 0.916 nan 8.150 nan 0.000 0.502 140 F N -0.518 119.448 119.950 0.027 0.000 2.132 140 F HA -0.203 4.335 4.527 0.018 0.000 0.500 140 F C 0.496 176.320 175.800 0.039 0.000 1.266 140 F CA 0.871 58.895 58.000 0.041 0.000 1.605 140 F CB -1.164 37.870 39.000 0.057 0.000 2.568 140 F HN 1.026 nan 8.300 nan 0.000 0.724 141 N N 0.177 119.005 118.700 0.213 0.000 2.530 141 N HA 0.585 5.335 4.740 0.016 0.000 0.283 141 N C 0.670 176.262 175.510 0.137 0.000 1.238 141 N CA -0.235 52.895 53.050 0.134 0.000 0.971 141 N CB 1.100 39.637 38.487 0.084 0.000 1.195 141 N HN 0.461 nan 8.380 nan 0.000 0.583 142 S N -0.320 115.436 115.700 0.095 0.000 2.369 142 S HA -0.251 4.228 4.470 0.016 0.000 0.225 142 S C 1.361 176.009 174.600 0.081 0.000 1.043 142 S CA 1.625 59.873 58.200 0.080 0.000 1.074 142 S CB -0.466 62.768 63.200 0.057 0.000 0.962 142 S HN 0.585 nan 8.310 nan 0.000 0.433 143 K N 0.446 120.892 120.400 0.076 0.000 2.044 143 K HA -0.179 4.151 4.320 0.016 0.000 0.210 143 K C 2.539 179.206 176.600 0.113 0.000 1.049 143 K CA 1.928 58.260 56.287 0.075 0.000 0.927 143 K CB -0.337 32.197 32.500 0.057 0.000 0.713 143 K HN 0.567 nan 8.250 nan 0.000 0.443 144 Q N 0.706 120.595 119.800 0.148 0.000 2.135 144 Q HA -0.136 4.214 4.340 0.016 0.000 0.204 144 Q C 2.249 178.348 176.000 0.164 0.000 0.981 144 Q CA 1.226 57.162 55.803 0.222 0.000 0.856 144 Q CB -0.235 28.689 28.738 0.309 0.000 0.902 144 Q HN 0.324 nan 8.270 nan 0.000 0.425 145 L N 0.173 121.461 121.223 0.109 0.000 2.046 145 L HA -0.185 4.164 4.340 0.016 0.000 0.208 145 L C 2.258 179.094 176.870 -0.057 0.000 1.077 145 L CA 0.612 55.474 54.840 0.037 0.000 0.747 145 L CB -0.440 41.673 42.059 0.091 0.000 0.896 145 L HN 0.297 nan 8.230 nan 0.000 0.432 146 L N -0.910 120.308 121.223 -0.007 0.000 2.083 146 L HA -0.253 4.096 4.340 0.016 0.000 0.209 146 L C 2.567 179.391 176.870 -0.077 0.000 1.083 146 L CA 1.898 56.708 54.840 -0.049 0.000 0.752 146 L CB -1.243 40.821 42.059 0.009 0.000 0.899 146 L HN 0.320 nan 8.230 nan 0.000 0.433 147 Y N 0.725 120.961 120.300 -0.107 0.000 2.163 147 Y HA -0.189 4.371 4.550 0.016 0.000 0.288 147 Y C 2.474 178.287 175.900 -0.145 0.000 1.136 147 Y CA 1.376 59.417 58.100 -0.098 0.000 1.147 147 Y CB -0.444 37.977 38.460 -0.065 0.000 0.987 147 Y HN 0.021 nan 8.280 nan 0.000 0.509 148 L N 0.419 121.329 121.223 -0.520 0.000 2.131 148 L HA -0.176 4.173 4.340 0.016 0.000 0.210 148 L C 2.554 178.948 176.870 -0.793 0.000 1.092 148 L CA 1.768 56.225 54.840 -0.637 0.000 0.759 148 L CB -0.585 41.268 42.059 -0.344 0.000 0.903 148 L HN 0.340 nan 8.230 nan 0.000 0.435 149 E N 0.380 119.979 120.200 -1.002 0.000 2.204 149 E HA -0.190 4.169 4.350 0.016 0.000 0.194 149 E C 1.478 177.759 176.600 -0.532 0.000 0.989 149 E CA 0.866 56.547 56.400 -1.199 0.000 0.824 149 E CB 0.337 29.578 29.700 -0.764 0.000 0.756 149 E HN 0.264 nan 8.360 nan 0.000 0.477 150 K N -0.032 120.147 120.400 -0.369 0.000 2.358 150 K HA 0.003 4.332 4.320 0.016 0.000 0.197 150 K C -0.192 176.292 176.600 -0.193 0.000 1.025 150 K CA -0.255 55.903 56.287 -0.215 0.000 1.104 150 K CB 0.040 32.462 32.500 -0.131 0.000 0.855 150 K HN 0.135 nan 8.250 nan 0.000 0.531 151 Y N 2.752 122.805 120.300 -0.412 0.000 2.632 151 Y HA -0.044 4.516 4.550 0.017 0.000 0.329 151 Y C -0.185 175.604 175.900 -0.186 0.000 1.174 151 Y CA 0.083 57.972 58.100 -0.353 0.000 1.469 151 Y CB 0.384 38.560 38.460 -0.475 0.000 1.242 151 Y HN -0.139 nan 8.280 nan 0.000 0.540 152 R N 8.489 128.563 120.500 -0.710 0.000 2.215 152 R HA 0.291 4.641 4.340 0.016 0.000 0.337 152 R C -2.366 173.453 176.300 -0.802 0.000 1.010 152 R CA -1.862 53.915 56.100 -0.538 0.000 0.871 152 R CB 0.487 30.601 30.300 -0.310 0.000 1.134 152 R HN 0.561 nan 8.270 nan 0.000 0.477 153 P HA 0.075 nan 4.420 nan 0.000 0.274 153 P C -0.521 176.693 177.300 -0.142 0.000 1.231 153 P CA -0.305 62.612 63.100 -0.305 0.000 0.790 153 P CB 1.011 32.736 31.700 0.041 0.000 0.951 157 L N 3.117 124.348 121.223 0.014 0.000 2.455 157 L HA 0.243 4.593 4.340 0.016 0.000 0.272 157 L C 0.440 177.166 176.870 -0.240 0.000 1.174 157 L CA 0.405 55.164 54.840 -0.135 0.000 0.869 157 L CB 0.319 42.322 42.059 -0.093 0.000 1.130 157 L HN -0.195 nan 8.230 nan 0.000 0.474 158 R N 2.958 123.214 120.500 -0.406 0.000 2.474 158 R HA 0.672 5.021 4.340 0.016 0.000 0.295 158 R C -1.115 174.824 176.300 -0.603 0.000 0.980 158 R CA -0.476 55.443 56.100 -0.302 0.000 0.934 158 R CB 1.526 31.733 30.300 -0.156 0.000 1.101 158 R HN 0.302 nan 8.270 nan 0.000 0.469 159 F N 0.000 119.938 119.950 -0.021 0.000 2.286 159 F HA 0.000 4.536 4.527 0.015 0.000 0.279 159 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 159 F CB 0.000 38.953 39.000 -0.079 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574