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 1rl2_1_B DATA FIRST_RESID 60 DATA SEQUENCE QYRIIDFKRD KDGIPGRVAT IEYDPNRSAN IALINYADGE KRYIIAPKNL DATA SEQUENCE KVGXEIXSGP DADIKIGNAL PLENIPVGTL VHNIELKPGR GGQLVRAAGT DATA SEQUENCE SAQVLGKEGK YVIVRLASGE VRXILGKCRA TVGEVGN 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 60 Q HA 0.000 nan 4.340 nan 0.000 0.214 60 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 60 Q CA 0.000 55.723 55.803 -0.133 0.000 1.022 60 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 61 Y N 1.783 122.062 120.300 -0.035 0.000 2.861 61 Y HA -0.154 4.398 4.550 0.004 0.000 0.375 61 Y C 0.795 176.662 175.900 -0.056 0.000 1.293 61 Y CA 0.310 58.382 58.100 -0.048 0.000 1.651 61 Y CB -0.267 38.180 38.460 -0.022 0.000 1.156 61 Y HN 0.157 nan 8.280 nan 0.000 0.533 62 R N 3.459 123.981 120.500 0.037 0.000 2.490 62 R HA 0.472 4.814 4.340 0.004 0.000 0.278 62 R C -0.163 176.136 176.300 -0.001 0.000 1.069 62 R CA -0.888 55.181 56.100 -0.051 0.000 1.080 62 R CB 1.007 31.089 30.300 -0.363 0.000 1.030 62 R HN 0.540 nan 8.270 nan 0.000 0.491 63 I N 3.791 124.404 120.570 0.073 0.000 2.471 63 I HA 0.068 4.241 4.170 0.004 0.000 0.286 63 I C 0.035 176.184 176.117 0.055 0.000 1.079 63 I CA -0.036 61.310 61.300 0.077 0.000 1.398 63 I CB 0.534 38.590 38.000 0.092 0.000 1.403 63 I HN 0.258 nan 8.210 nan 0.000 0.530 64 I N 5.376 125.908 120.570 -0.064 0.000 2.412 64 I HA 0.187 4.360 4.170 0.004 0.000 0.296 64 I C -0.057 175.819 176.117 -0.403 0.000 0.987 64 I CA -0.552 60.574 61.300 -0.290 0.000 1.180 64 I CB 1.401 39.023 38.000 -0.630 0.000 1.340 64 I HN 0.470 nan 8.210 nan 0.000 0.455 65 D N 5.197 125.400 120.400 -0.328 0.000 2.411 65 D HA 0.223 4.865 4.640 0.004 0.000 0.225 65 D C 0.157 176.280 176.300 -0.295 0.000 1.156 65 D CA -0.078 53.797 54.000 -0.209 0.000 0.874 65 D CB 0.251 41.014 40.800 -0.061 0.000 1.034 65 D HN 0.255 nan 8.370 nan 0.000 0.502 66 F N 2.128 122.102 119.950 0.039 0.000 2.727 66 F HA 0.273 4.804 4.527 0.006 0.000 0.302 66 F C 2.147 177.955 175.800 0.012 0.000 1.097 66 F CA -0.126 57.890 58.000 0.027 0.000 1.330 66 F CB 0.278 39.290 39.000 0.020 0.000 1.084 66 F HN 0.267 nan 8.300 nan 0.000 0.578 67 K N -0.021 120.459 120.400 0.135 0.000 2.186 67 K HA 0.051 4.373 4.320 0.004 0.000 0.202 67 K C 0.401 177.027 176.600 0.043 0.000 1.052 67 K CA 0.129 56.463 56.287 0.079 0.000 0.965 67 K CB 0.224 32.753 32.500 0.049 0.000 0.746 67 K HN -0.201 nan 8.250 nan 0.000 0.457 68 R N 2.063 122.582 120.500 0.032 0.000 3.225 68 R HA -0.143 4.199 4.340 0.004 0.000 0.245 68 R C -0.631 175.671 176.300 0.004 0.000 0.928 68 R CA 1.184 57.299 56.100 0.026 0.000 0.632 68 R CB -2.278 28.043 30.300 0.035 0.000 1.038 68 R HN 0.552 nan 8.270 nan 0.000 0.461 69 D N -1.409 118.976 120.400 -0.025 0.000 2.368 69 D HA 0.019 4.661 4.640 0.004 0.000 0.218 69 D C 0.227 176.479 176.300 -0.079 0.000 1.112 69 D CA -0.173 53.803 54.000 -0.040 0.000 0.834 69 D CB 0.255 41.035 40.800 -0.034 0.000 0.953 69 D HN 0.175 nan 8.370 nan 0.000 0.505 70 K N 1.476 121.799 120.400 -0.128 0.000 3.006 70 K HA 0.070 4.393 4.320 0.004 0.000 0.262 70 K C -0.595 175.953 176.600 -0.087 0.000 1.289 70 K CA -0.426 55.742 56.287 -0.198 0.000 1.245 70 K CB 0.050 32.239 32.500 -0.519 0.000 1.614 70 K HN 0.075 nan 8.250 nan 0.000 0.322 71 D N 0.689 121.060 120.400 -0.048 0.000 2.493 71 D HA 0.009 4.652 4.640 0.004 0.000 0.240 71 D C 1.444 177.739 176.300 -0.009 0.000 1.142 71 D CA 1.029 55.019 54.000 -0.015 0.000 0.872 71 D CB 1.038 41.829 40.800 -0.015 0.000 1.173 71 D HN 0.594 nan 8.370 nan 0.000 0.467 72 G N 1.995 110.802 108.800 0.012 0.000 2.253 72 G HA2 -0.293 3.670 3.960 0.004 0.000 0.251 72 G HA3 -0.293 3.670 3.960 0.004 0.000 0.251 72 G C 0.412 175.330 174.900 0.030 0.000 0.998 72 G CA -0.128 44.981 45.100 0.015 0.000 0.621 72 G HN 0.523 nan 8.290 nan 0.000 0.524 73 I N 4.103 124.698 120.570 0.042 0.000 2.297 73 I HA 0.324 4.496 4.170 0.004 0.000 0.291 73 I C -1.564 174.668 176.117 0.192 0.000 1.033 73 I CA -2.213 59.138 61.300 0.085 0.000 1.253 73 I CB 1.246 39.266 38.000 0.034 0.000 1.396 73 I HN -0.063 nan 8.210 nan 0.000 0.476 74 P HA 0.133 nan 4.420 nan 0.000 0.267 74 P C -0.102 177.248 177.300 0.083 0.000 1.200 74 P CA 0.035 63.189 63.100 0.090 0.000 0.772 74 P CB 0.954 32.677 31.700 0.038 0.000 0.855 75 G N 1.442 110.191 108.800 -0.086 0.000 2.642 75 G HA2 0.651 4.614 3.960 0.004 0.000 0.293 75 G HA3 0.651 4.614 3.960 0.004 0.000 0.293 75 G C -1.510 173.226 174.900 -0.274 0.000 1.341 75 G CA -0.805 44.048 45.100 -0.412 0.000 0.916 75 G HN 0.573 nan 8.290 nan 0.000 0.474 76 R N 0.417 120.745 120.500 -0.287 0.000 2.628 76 R HA 0.530 4.873 4.340 0.004 0.000 0.288 76 R C -1.118 175.078 176.300 -0.174 0.000 0.980 76 R CA -0.614 55.382 56.100 -0.173 0.000 0.891 76 R CB 2.318 32.550 30.300 -0.114 0.000 1.188 76 R HN 0.340 nan 8.270 nan 0.000 0.450 77 V N 4.807 124.650 119.914 -0.118 0.000 2.397 77 V HA 0.106 4.228 4.120 0.004 0.000 0.262 77 V C 1.117 177.169 176.094 -0.070 0.000 1.047 77 V CA 0.577 62.822 62.300 -0.090 0.000 1.003 77 V CB 0.598 32.389 31.823 -0.053 0.000 1.037 77 V HN 1.017 nan 8.190 nan 0.000 0.480 78 A N 4.797 127.570 122.820 -0.078 0.000 1.903 78 A HA 0.230 4.553 4.320 0.004 0.000 0.213 78 A C 1.152 178.722 177.584 -0.023 0.000 1.185 78 A CA 1.342 53.345 52.037 -0.056 0.000 0.628 78 A CB 0.081 19.036 19.000 -0.074 0.000 0.830 78 A HN 0.856 nan 8.150 nan 0.000 0.446 79 T N -3.862 110.689 114.554 -0.005 0.000 2.792 79 T HA 0.653 5.006 4.350 0.004 0.000 0.303 79 T C -1.171 173.560 174.700 0.052 0.000 1.310 79 T CA -0.571 61.547 62.100 0.029 0.000 1.007 79 T CB 1.123 70.022 68.868 0.051 0.000 1.335 79 T HN 0.223 nan 8.240 nan 0.000 0.504 80 I N 1.654 122.258 120.570 0.057 0.000 2.500 80 I HA 0.436 4.609 4.170 0.004 0.000 0.286 80 I C -0.582 175.578 176.117 0.071 0.000 1.063 80 I CA -0.640 60.699 61.300 0.064 0.000 1.062 80 I CB 1.799 39.826 38.000 0.045 0.000 1.223 80 I HN 0.876 nan 8.210 nan 0.000 0.435 81 E N 5.498 125.744 120.200 0.077 0.000 2.369 81 E HA 0.370 4.723 4.350 0.004 0.000 0.270 81 E C -1.659 174.987 176.600 0.077 0.000 0.909 81 E CA -0.922 55.527 56.400 0.081 0.000 0.775 81 E CB 2.608 32.348 29.700 0.068 0.000 1.270 81 E HN 0.391 nan 8.360 nan 0.000 0.445 82 Y N 1.313 121.607 120.300 -0.010 0.000 2.319 82 Y HA 0.222 4.772 4.550 0.000 0.000 0.328 82 Y C -0.667 175.215 175.900 -0.030 0.000 1.133 82 Y CA -0.026 58.065 58.100 -0.016 0.000 1.265 82 Y CB 1.166 39.621 38.460 -0.008 0.000 1.218 82 Y HN 0.554 nan 8.280 nan 0.000 0.508 83 D N 7.920 127.858 120.400 -0.769 0.000 2.441 83 D HA 0.325 4.968 4.640 0.004 0.000 0.231 83 D C -2.230 173.664 176.300 -0.676 0.000 1.073 83 D CA -2.636 51.061 54.000 -0.506 0.000 0.850 83 D CB 1.971 42.556 40.800 -0.358 0.000 1.062 83 D HN 0.278 nan 8.370 nan 0.000 0.524 84 P HA -0.123 nan 4.420 nan 0.000 0.215 84 P C 1.106 178.364 177.300 -0.070 0.000 1.157 84 P CA 0.867 63.979 63.100 0.021 0.000 0.868 84 P CB 0.272 32.068 31.700 0.160 0.000 0.788 85 N N -0.959 117.678 118.700 -0.105 0.000 2.272 85 N HA -0.161 4.582 4.740 0.004 0.000 0.185 85 N C 1.652 177.039 175.510 -0.206 0.000 1.014 85 N CA 1.191 54.110 53.050 -0.217 0.000 0.870 85 N CB -0.228 37.989 38.487 -0.450 0.000 0.975 85 N HN -0.053 nan 8.380 nan 0.000 0.433 86 R N -0.736 119.644 120.500 -0.200 0.000 2.335 86 R HA 0.116 4.458 4.340 0.004 0.000 0.210 86 R C -0.067 176.146 176.300 -0.145 0.000 0.892 86 R CA 0.749 56.758 56.100 -0.151 0.000 1.048 86 R CB 0.335 30.560 30.300 -0.125 0.000 1.067 86 R HN 0.252 nan 8.270 nan 0.000 0.524 87 S N -1.746 113.825 115.700 -0.216 0.000 3.706 87 S HA -0.212 4.261 4.470 0.004 0.000 0.363 87 S C -0.280 174.265 174.600 -0.092 0.000 0.999 87 S CA 0.332 58.475 58.200 -0.094 0.000 1.143 87 S CB -2.127 61.117 63.200 0.073 0.000 0.902 87 S HN 0.453 nan 8.310 nan 0.000 0.476 88 A N 0.404 123.004 122.820 -0.366 0.000 2.581 88 A HA 0.775 5.098 4.320 0.004 0.000 0.290 88 A C -0.727 176.707 177.584 -0.250 0.000 1.119 88 A CA -0.875 51.071 52.037 -0.151 0.000 0.670 88 A CB 0.515 19.473 19.000 -0.070 0.000 1.280 88 A HN 0.304 nan 8.150 nan 0.000 0.425 89 N N 0.251 118.924 118.700 -0.045 0.000 2.515 89 N HA 0.655 5.397 4.740 0.004 0.000 0.279 89 N C -0.547 174.935 175.510 -0.046 0.000 1.164 89 N CA 0.141 53.180 53.050 -0.019 0.000 0.982 89 N CB 1.339 39.863 38.487 0.061 0.000 1.170 89 N HN 0.769 nan 8.380 nan 0.000 0.474 90 I N -2.509 118.037 120.570 -0.040 0.000 2.865 90 I HA 0.815 4.988 4.170 0.004 0.000 0.302 90 I C -1.026 175.138 176.117 0.077 0.000 1.140 90 I CA -1.192 60.100 61.300 -0.014 0.000 1.021 90 I CB 2.279 40.209 38.000 -0.116 0.000 1.233 90 I HN 0.353 nan 8.210 nan 0.000 0.427 91 A N 4.909 127.812 122.820 0.138 0.000 2.355 91 A HA 0.739 5.062 4.320 0.004 0.000 0.317 91 A C -1.069 176.625 177.584 0.183 0.000 1.094 91 A CA -0.624 51.499 52.037 0.143 0.000 0.764 91 A CB 1.535 20.568 19.000 0.054 0.000 1.230 91 A HN 0.804 nan 8.150 nan 0.000 0.448 92 L N 3.739 125.017 121.223 0.092 0.000 2.331 92 L HA 0.502 4.845 4.340 0.004 0.000 0.278 92 L C -0.820 175.932 176.870 -0.196 0.000 1.106 92 L CA 0.047 54.737 54.840 -0.250 0.000 0.824 92 L CB 0.318 42.221 42.059 -0.260 0.000 1.142 92 L HN 0.505 nan 8.230 nan 0.000 0.443 93 I N 4.832 125.250 120.570 -0.253 0.000 2.406 93 I HA 0.351 4.523 4.170 0.004 0.000 0.290 93 I C -0.562 175.371 176.117 -0.307 0.000 0.999 93 I CA -0.583 60.540 61.300 -0.296 0.000 1.124 93 I CB 1.417 39.185 38.000 -0.388 0.000 1.289 93 I HN 0.566 nan 8.210 nan 0.000 0.441 94 N N 6.432 124.959 118.700 -0.288 0.000 2.485 94 N HA 0.299 5.042 4.740 0.004 0.000 0.243 94 N C -0.787 174.599 175.510 -0.205 0.000 0.987 94 N CA -0.305 52.641 53.050 -0.174 0.000 0.940 94 N CB 0.909 39.330 38.487 -0.110 0.000 1.122 94 N HN 0.331 nan 8.380 nan 0.000 0.509 95 Y N 0.353 120.621 120.300 -0.052 0.000 2.301 95 Y HA 0.234 4.795 4.550 0.018 0.000 0.328 95 Y C 1.607 177.489 175.900 -0.031 0.000 1.242 95 Y CA -0.521 57.556 58.100 -0.038 0.000 1.323 95 Y CB 0.901 39.339 38.460 -0.037 0.000 1.266 95 Y HN 0.579 nan 8.280 nan 0.000 0.527 96 A N 0.937 123.841 122.820 0.141 0.000 2.070 96 A HA -0.193 4.129 4.320 0.004 0.000 0.220 96 A C 1.516 179.136 177.584 0.060 0.000 1.159 96 A CA 1.715 53.794 52.037 0.070 0.000 0.656 96 A CB -0.677 18.355 19.000 0.053 0.000 0.800 96 A HN 0.853 nan 8.150 nan 0.000 0.453 97 D N -2.350 118.095 120.400 0.076 0.000 2.340 97 D HA 0.266 4.909 4.640 0.004 0.000 0.220 97 D C 1.189 177.507 176.300 0.031 0.000 1.039 97 D CA 0.954 54.974 54.000 0.034 0.000 0.866 97 D CB -0.474 40.330 40.800 0.007 0.000 0.913 97 D HN 0.704 nan 8.370 nan 0.000 0.523 98 G N 0.138 108.969 108.800 0.052 0.000 2.234 98 G HA2 -0.309 3.653 3.960 0.004 0.000 0.235 98 G HA3 -0.309 3.653 3.960 0.004 0.000 0.235 98 G C 0.129 175.056 174.900 0.044 0.000 0.997 98 G CA 0.144 45.266 45.100 0.036 0.000 0.623 98 G HN 0.549 nan 8.290 nan 0.000 0.514 99 E N 0.853 121.090 120.200 0.061 0.000 2.392 99 E HA 0.535 4.888 4.350 0.004 0.000 0.259 99 E C 0.056 176.736 176.600 0.133 0.000 1.108 99 E CA 0.017 56.449 56.400 0.052 0.000 0.916 99 E CB 0.315 30.001 29.700 -0.024 0.000 0.989 99 E HN 0.353 nan 8.360 nan 0.000 0.432 100 K N 2.434 122.876 120.400 0.070 0.000 2.422 100 K HA 0.532 4.855 4.320 0.004 0.000 0.251 100 K C -0.773 175.827 176.600 -0.000 0.000 0.933 100 K CA -0.690 55.615 56.287 0.029 0.000 0.798 100 K CB 2.106 34.562 32.500 -0.075 0.000 1.238 100 K HN 0.405 nan 8.250 nan 0.000 0.428 101 R N 1.187 121.672 120.500 -0.024 0.000 2.734 101 R HA 0.385 4.727 4.340 0.004 0.000 0.271 101 R C -1.469 174.723 176.300 -0.180 0.000 1.021 101 R CA -0.974 55.102 56.100 -0.041 0.000 0.893 101 R CB 1.259 31.624 30.300 0.107 0.000 1.244 101 R HN 0.412 nan 8.270 nan 0.000 0.464 102 Y N 1.311 121.600 120.300 -0.018 0.000 2.420 102 Y HA 0.616 5.166 4.550 -0.001 0.000 0.334 102 Y C 0.396 176.234 175.900 -0.104 0.000 1.094 102 Y CA -0.715 57.350 58.100 -0.057 0.000 1.126 102 Y CB 1.533 39.950 38.460 -0.072 0.000 1.217 102 Y HN 0.440 nan 8.280 nan 0.000 0.462 103 I N -0.424 120.199 120.570 0.088 0.000 3.074 103 I HA 0.527 4.700 4.170 0.004 0.000 0.310 103 I C -1.172 174.945 176.117 -0.001 0.000 1.153 103 I CA -1.326 59.961 61.300 -0.021 0.000 0.993 103 I CB 1.936 39.947 38.000 0.018 0.000 1.237 103 I HN 0.204 nan 8.210 nan 0.000 0.443 104 I N 2.855 123.423 120.570 -0.004 0.000 2.618 104 I HA 0.215 4.388 4.170 0.004 0.000 0.284 104 I C 0.912 177.068 176.117 0.066 0.000 1.146 104 I CA 0.290 61.618 61.300 0.048 0.000 1.425 104 I CB 0.870 38.958 38.000 0.147 0.000 1.383 104 I HN 0.780 nan 8.210 nan 0.000 0.562 105 A N 9.424 132.262 122.820 0.031 0.000 2.362 105 A HA 0.590 4.913 4.320 0.004 0.000 0.276 105 A C -2.282 175.298 177.584 -0.006 0.000 1.153 105 A CA -1.057 50.997 52.037 0.028 0.000 0.813 105 A CB -0.183 18.832 19.000 0.026 0.000 1.081 105 A HN 0.460 nan 8.150 nan 0.000 0.507 106 P HA 0.241 nan 4.420 nan 0.000 0.278 106 P C -0.391 176.886 177.300 -0.038 0.000 1.258 106 P CA -0.773 62.282 63.100 -0.074 0.000 0.811 106 P CB 0.571 32.272 31.700 0.001 0.000 1.063 107 K N 2.040 122.407 120.400 -0.054 0.000 2.489 107 K HA -0.059 4.264 4.320 0.004 0.000 0.278 107 K C 0.244 176.841 176.600 -0.005 0.000 1.000 107 K CA 0.412 56.685 56.287 -0.023 0.000 1.012 107 K CB -0.391 32.094 32.500 -0.025 0.000 0.903 107 K HN 0.424 nan 8.250 nan 0.000 0.485 108 N N 0.503 119.205 118.700 0.003 0.000 2.909 108 N HA -0.243 4.499 4.740 0.004 0.000 0.242 108 N C -0.400 175.116 175.510 0.010 0.000 0.975 108 N CA 0.855 53.909 53.050 0.007 0.000 0.921 108 N CB -1.202 37.290 38.487 0.008 0.000 1.112 108 N HN 0.445 nan 8.380 nan 0.000 0.581 109 L N 1.529 122.759 121.223 0.012 0.000 2.426 109 L HA 0.263 4.606 4.340 0.004 0.000 0.271 109 L C 0.413 177.289 176.870 0.011 0.000 1.169 109 L CA 0.665 55.513 54.840 0.014 0.000 0.836 109 L CB 0.483 42.554 42.059 0.019 0.000 1.112 109 L HN 0.013 nan 8.230 nan 0.000 0.465 110 K N 3.051 123.454 120.400 0.006 0.000 2.444 110 K HA 0.500 4.823 4.320 0.004 0.000 0.252 110 K C -1.295 175.304 176.600 -0.002 0.000 0.993 110 K CA -1.176 55.114 56.287 0.004 0.000 0.847 110 K CB 1.942 34.445 32.500 0.004 0.000 1.340 110 K HN 0.301 nan 8.250 nan 0.000 0.446 111 V N 1.844 121.758 119.914 -0.001 0.000 2.599 111 V HA 0.284 4.406 4.120 0.004 0.000 0.300 111 V C 0.743 176.829 176.094 -0.013 0.000 1.034 111 V CA 1.561 63.857 62.300 -0.008 0.000 1.115 111 V CB 0.034 31.855 31.823 -0.003 0.000 0.934 111 V HN 1.019 nan 8.190 nan 0.000 0.485 118 G N 1.191 109.997 108.800 0.010 0.000 2.541 118 G HA2 0.158 4.121 3.960 0.004 0.000 0.686 118 G HA3 0.158 4.121 3.960 0.004 0.000 0.686 118 G C -2.591 172.311 174.900 0.002 0.000 1.286 118 G CA -0.142 44.960 45.100 0.003 0.000 0.894 118 G HN 0.745 nan 8.290 nan 0.000 0.575 119 P HA 0.007 nan 4.420 nan 0.000 0.218 119 P C 0.857 178.158 177.300 0.001 0.000 1.146 119 P CA 1.795 64.894 63.100 -0.002 0.000 0.813 119 P CB 0.081 31.778 31.700 -0.005 0.000 0.778 120 D N -1.549 118.853 120.400 0.003 0.000 2.363 120 D HA 0.179 4.822 4.640 0.004 0.000 0.214 120 D C 0.765 177.070 176.300 0.008 0.000 1.093 120 D CA 0.021 54.024 54.000 0.005 0.000 0.837 120 D CB 0.148 40.951 40.800 0.005 0.000 0.948 120 D HN 0.110 nan 8.370 nan 0.000 0.507 121 A N 1.787 124.613 122.820 0.010 0.000 2.351 121 A HA 0.259 4.581 4.320 0.004 0.000 0.257 121 A C 0.330 177.920 177.584 0.011 0.000 1.087 121 A CA -0.535 51.510 52.037 0.013 0.000 0.798 121 A CB 0.506 19.516 19.000 0.017 0.000 1.033 121 A HN -0.000 nan 8.150 nan 0.000 0.488 122 D N 0.528 120.934 120.400 0.011 0.000 2.358 122 D HA 0.230 4.872 4.640 0.004 0.000 0.244 122 D C -0.113 176.194 176.300 0.012 0.000 1.163 122 D CA -0.586 53.420 54.000 0.010 0.000 0.945 122 D CB 0.304 41.109 40.800 0.009 0.000 1.152 122 D HN 0.175 nan 8.370 nan 0.000 0.451 123 I N 0.772 121.349 120.570 0.012 0.000 2.293 123 I HA 0.136 4.309 4.170 0.004 0.000 0.299 123 I C 0.440 176.568 176.117 0.019 0.000 1.153 123 I CA -0.124 61.186 61.300 0.015 0.000 1.302 123 I CB -1.624 36.385 38.000 0.015 0.000 1.460 123 I HN 0.445 nan 8.210 nan 0.000 0.552 124 K N 6.054 126.467 120.400 0.022 0.000 2.532 124 K HA 0.584 4.906 4.320 0.004 0.000 0.265 124 K C -0.302 176.320 176.600 0.036 0.000 0.948 124 K CA -0.989 55.314 56.287 0.025 0.000 0.842 124 K CB 2.360 34.871 32.500 0.018 0.000 1.392 124 K HN 0.347 nan 8.250 nan 0.000 0.436 125 I N -0.515 120.082 120.570 0.045 0.000 2.826 125 I HA 0.235 4.408 4.170 0.004 0.000 0.295 125 I C 0.782 176.939 176.117 0.067 0.000 1.213 125 I CA 1.261 62.602 61.300 0.070 0.000 1.436 125 I CB -0.080 37.957 38.000 0.062 0.000 1.348 125 I HN 1.061 nan 8.210 nan 0.000 0.570 126 G N 4.006 112.866 108.800 0.099 0.000 2.279 126 G HA2 -0.252 3.710 3.960 0.004 0.000 0.223 126 G HA3 -0.252 3.710 3.960 0.004 0.000 0.223 126 G C 0.101 175.030 174.900 0.049 0.000 1.015 126 G CA -0.059 45.089 45.100 0.080 0.000 0.621 126 G HN 0.717 nan 8.290 nan 0.000 0.506 127 N N 1.536 120.258 118.700 0.036 0.000 2.530 127 N HA 0.627 5.370 4.740 0.004 0.000 0.273 127 N C 0.123 175.636 175.510 0.005 0.000 1.173 127 N CA 0.864 53.928 53.050 0.023 0.000 0.967 127 N CB 1.452 39.951 38.487 0.020 0.000 1.109 127 N HN 0.927 nan 8.380 nan 0.000 0.453 128 A N 2.009 124.832 122.820 0.005 0.000 2.330 128 A HA 0.753 5.076 4.320 0.004 0.000 0.313 128 A C -1.025 176.556 177.584 -0.006 0.000 1.124 128 A CA -0.445 51.584 52.037 -0.014 0.000 0.774 128 A CB 0.286 19.281 19.000 -0.008 0.000 1.198 128 A HN 0.504 nan 8.150 nan 0.000 0.465 129 L N 1.975 123.189 121.223 -0.014 0.000 2.403 129 L HA 0.616 4.958 4.340 0.004 0.000 0.253 129 L C -2.709 174.153 176.870 -0.013 0.000 1.045 129 L CA -1.955 52.880 54.840 -0.009 0.000 0.845 129 L CB 1.853 43.909 42.059 -0.004 0.000 1.447 129 L HN 0.320 nan 8.230 nan 0.000 0.411 130 P HA 0.222 nan 4.420 nan 0.000 0.271 130 P C 0.826 178.118 177.300 -0.014 0.000 1.216 130 P CA -0.193 62.897 63.100 -0.016 0.000 0.771 130 P CB 0.599 32.288 31.700 -0.019 0.000 0.864 131 L N 2.661 123.876 121.223 -0.014 0.000 2.089 131 L HA -0.274 4.069 4.340 0.004 0.000 0.213 131 L C 2.277 179.146 176.870 -0.003 0.000 1.079 131 L CA 1.886 56.723 54.840 -0.006 0.000 0.758 131 L CB -0.788 41.271 42.059 -0.000 0.000 0.891 131 L HN 0.547 nan 8.230 nan 0.000 0.433 132 E N -0.056 120.138 120.200 -0.010 0.000 2.267 132 E HA -0.255 4.098 4.350 0.004 0.000 0.197 132 E C 1.125 177.724 176.600 -0.003 0.000 0.998 132 E CA 1.813 58.209 56.400 -0.007 0.000 0.830 132 E CB -0.503 29.186 29.700 -0.018 0.000 0.751 132 E HN 0.612 nan 8.360 nan 0.000 0.491 133 N N 0.299 118.996 118.700 -0.004 0.000 2.322 133 N HA 0.218 4.961 4.740 0.004 0.000 0.194 133 N C -0.530 174.981 175.510 0.002 0.000 1.126 133 N CA -0.025 53.024 53.050 -0.001 0.000 0.845 133 N CB 0.466 38.951 38.487 -0.003 0.000 0.976 133 N HN 0.160 nan 8.380 nan 0.000 0.475 134 I N 1.435 122.007 120.570 0.004 0.000 2.339 134 I HA 0.318 4.491 4.170 0.004 0.000 0.290 134 I C -2.310 173.813 176.117 0.011 0.000 0.994 134 I CA -2.479 58.826 61.300 0.007 0.000 1.191 134 I CB 1.525 39.528 38.000 0.006 0.000 1.343 134 I HN -0.280 nan 8.210 nan 0.000 0.458 135 P HA -0.008 nan 4.420 nan 0.000 0.264 135 P C -0.102 177.207 177.300 0.015 0.000 1.183 135 P CA -0.123 62.984 63.100 0.013 0.000 0.763 135 P CB 0.371 32.079 31.700 0.013 0.000 0.807 136 V N 3.228 123.152 119.914 0.015 0.000 2.928 136 V HA 0.159 4.281 4.120 0.004 0.000 0.307 136 V C 1.769 177.873 176.094 0.017 0.000 1.105 136 V CA 2.235 64.544 62.300 0.017 0.000 1.223 136 V CB -0.215 31.618 31.823 0.015 0.000 0.930 136 V HN 1.055 nan 8.190 nan 0.000 0.499 137 G N 3.426 112.237 108.800 0.018 0.000 2.241 137 G HA2 -0.239 3.723 3.960 0.004 0.000 0.244 137 G HA3 -0.239 3.723 3.960 0.004 0.000 0.244 137 G C 0.341 175.254 174.900 0.022 0.000 0.998 137 G CA 0.102 45.213 45.100 0.018 0.000 0.621 137 G HN 0.815 nan 8.290 nan 0.000 0.519 138 T N 2.473 117.041 114.554 0.024 0.000 2.870 138 T HA 0.511 4.864 4.350 0.004 0.000 0.300 138 T C 0.775 175.497 174.700 0.038 0.000 0.989 138 T CA -0.021 62.096 62.100 0.029 0.000 1.139 138 T CB 1.320 70.204 68.868 0.027 0.000 0.920 138 T HN 0.360 nan 8.240 nan 0.000 0.537 139 L N 4.132 125.384 121.223 0.047 0.000 2.349 139 L HA 0.596 4.939 4.340 0.004 0.000 0.275 139 L C 0.394 177.321 176.870 0.094 0.000 1.115 139 L CA -0.544 54.334 54.840 0.062 0.000 0.820 139 L CB 0.618 42.712 42.059 0.059 0.000 1.135 139 L HN 0.490 nan 8.230 nan 0.000 0.445 140 V N -0.317 119.660 119.914 0.106 0.000 3.181 140 V HA 0.716 4.839 4.120 0.004 0.000 0.308 140 V C -0.896 175.310 176.094 0.188 0.000 1.214 140 V CA -0.655 61.718 62.300 0.123 0.000 1.053 140 V CB 2.089 33.928 31.823 0.027 0.000 1.069 140 V HN 0.894 nan 8.190 nan 0.000 0.441 141 H N 0.313 119.404 119.070 0.035 0.000 2.947 141 H HA 0.537 5.091 4.556 -0.005 0.000 0.290 141 H C 0.018 175.377 175.328 0.052 0.000 1.430 141 H CA -0.310 55.761 56.048 0.040 0.000 1.189 141 H CB 0.850 30.639 29.762 0.045 0.000 1.875 141 H HN 0.943 nan 8.280 nan 0.000 0.568 142 N N -0.073 118.681 118.700 0.090 0.000 2.686 142 N HA -0.178 4.564 4.740 0.004 0.000 0.261 142 N C -1.148 174.360 175.510 -0.005 0.000 1.001 142 N CA 0.598 53.682 53.050 0.057 0.000 0.764 142 N CB -1.647 36.900 38.487 0.101 0.000 0.898 142 N HN 0.529 nan 8.380 nan 0.000 0.544 143 I N 0.341 120.911 120.570 -0.000 0.000 2.395 143 I HA 0.131 4.303 4.170 0.004 0.000 0.289 143 I C 1.049 177.162 176.117 -0.006 0.000 1.023 143 I CA -0.381 60.915 61.300 -0.007 0.000 1.350 143 I CB 0.939 38.941 38.000 0.003 0.000 1.409 143 I HN 0.235 nan 8.210 nan 0.000 0.507 144 E N 4.988 125.185 120.200 -0.005 0.000 2.331 144 E HA 0.240 4.592 4.350 0.004 0.000 0.272 144 E C 0.376 176.974 176.600 -0.003 0.000 1.036 144 E CA -0.276 56.122 56.400 -0.004 0.000 0.864 144 E CB 1.426 31.124 29.700 -0.003 0.000 1.035 144 E HN 0.592 nan 8.360 nan 0.000 0.408 145 L N 2.333 123.554 121.223 -0.004 0.000 2.515 145 L HA 0.154 4.497 4.340 0.004 0.000 0.223 145 L C 0.471 177.341 176.870 0.001 0.000 1.079 145 L CA 0.335 55.176 54.840 0.003 0.000 0.857 145 L CB 0.306 42.367 42.059 0.002 0.000 1.050 145 L HN 0.193 nan 8.230 nan 0.000 0.476 146 K N 0.843 121.240 120.400 -0.005 0.000 2.613 146 K HA 0.376 4.698 4.320 0.004 0.000 0.248 146 K C -2.700 173.893 176.600 -0.012 0.000 0.959 146 K CA -2.447 53.835 56.287 -0.008 0.000 0.855 146 K CB 1.472 33.969 32.500 -0.005 0.000 1.143 146 K HN -0.346 nan 8.250 nan 0.000 0.437 147 P HA -0.006 nan 4.420 nan 0.000 0.257 147 P C 0.499 177.792 177.300 -0.013 0.000 1.162 147 P CA 1.583 64.671 63.100 -0.020 0.000 0.762 147 P CB 0.489 32.170 31.700 -0.031 0.000 0.753 148 G N 3.471 112.267 108.800 -0.007 0.000 2.241 148 G HA2 -0.335 3.628 3.960 0.004 0.000 0.244 148 G HA3 -0.335 3.628 3.960 0.004 0.000 0.244 148 G C 1.197 176.099 174.900 0.004 0.000 0.998 148 G CA 0.172 45.270 45.100 -0.003 0.000 0.621 148 G HN 0.582 nan 8.290 nan 0.000 0.519 149 R N 1.276 121.778 120.500 0.003 0.000 2.313 149 R HA 0.414 4.757 4.340 0.004 0.000 0.199 149 R C 1.387 177.697 176.300 0.016 0.000 0.958 149 R CA 1.418 57.522 56.100 0.006 0.000 1.047 149 R CB -0.388 29.912 30.300 -0.001 0.000 0.955 149 R HN 1.724 nan 8.270 nan 0.000 0.481 150 G N -0.866 107.949 108.800 0.025 0.000 2.733 150 G HA2 -0.212 3.751 3.960 0.004 0.000 0.686 150 G HA3 -0.212 3.751 3.960 0.004 0.000 0.686 150 G C -0.095 174.824 174.900 0.031 0.000 1.373 150 G CA -0.654 44.476 45.100 0.051 0.000 0.838 150 G HN 0.387 nan 8.290 nan 0.000 0.588 151 G N -0.515 108.319 108.800 0.057 0.000 2.272 151 G HA2 0.436 4.399 3.960 0.004 0.000 0.247 151 G HA3 0.436 4.399 3.960 0.004 0.000 0.247 151 G C 0.666 175.521 174.900 -0.074 0.000 1.272 151 G CA 0.704 45.812 45.100 0.013 0.000 0.921 151 G HN 0.851 nan 8.290 nan 0.000 0.495 152 Q N 1.053 120.814 119.800 -0.065 0.000 2.422 152 Q HA 0.242 4.584 4.340 0.004 0.000 0.255 152 Q C 0.562 176.514 176.000 -0.080 0.000 0.864 152 Q CA 0.126 55.875 55.803 -0.091 0.000 0.968 152 Q CB 0.545 29.249 28.738 -0.057 0.000 1.130 152 Q HN 0.481 nan 8.270 nan 0.000 0.556 153 L N 1.081 122.279 121.223 -0.043 0.000 2.307 153 L HA 0.284 4.627 4.340 0.004 0.000 0.284 153 L C 0.035 176.907 176.870 0.003 0.000 1.023 153 L CA -0.651 54.175 54.840 -0.022 0.000 0.810 153 L CB 2.055 44.111 42.059 -0.005 0.000 1.231 153 L HN -0.094 nan 8.230 nan 0.000 0.423 154 V N 2.237 122.155 119.914 0.006 0.000 5.658 154 V HA -0.297 3.825 4.120 0.004 0.000 0.312 154 V C 1.704 177.847 176.094 0.083 0.000 0.480 154 V CA 0.849 63.177 62.300 0.047 0.000 0.684 154 V CB -2.127 29.748 31.823 0.086 0.000 0.426 154 V HN 0.911 nan 8.190 nan 0.000 1.241 155 R N -0.352 120.155 120.500 0.010 0.000 2.159 155 R HA 0.127 4.470 4.340 0.004 0.000 0.237 155 R C 1.562 177.970 176.300 0.180 0.000 1.131 155 R CA 1.945 58.056 56.100 0.020 0.000 0.982 155 R CB 0.045 30.142 30.300 -0.338 0.000 0.868 155 R HN 0.921 nan 8.270 nan 0.000 0.453 156 A N -0.610 122.268 122.820 0.096 0.000 2.064 156 A HA 0.465 4.788 4.320 0.004 0.000 0.124 156 A C -0.530 177.072 177.584 0.030 0.000 1.521 156 A CA -0.031 52.059 52.037 0.089 0.000 2.622 156 A CB -0.749 18.310 19.000 0.098 0.000 2.716 156 A HN 0.194 nan 8.150 nan 0.000 1.217 157 A N -0.091 122.736 122.820 0.012 0.000 2.547 157 A HA 0.522 4.844 4.320 0.004 0.000 0.233 157 A C 1.361 178.948 177.584 0.004 0.000 1.067 157 A CA 1.664 53.703 52.037 0.003 0.000 0.763 157 A CB -0.820 18.177 19.000 -0.005 0.000 1.007 157 A HN 2.738 nan 8.150 nan 0.000 0.506 158 G N -0.198 108.604 108.800 0.003 0.000 2.341 158 G HA2 0.344 4.307 3.960 0.004 0.000 0.196 158 G HA3 0.344 4.307 3.960 0.004 0.000 0.196 158 G C -0.357 174.545 174.900 0.005 0.000 1.231 158 G CA -0.101 45.002 45.100 0.005 0.000 1.155 158 G HN 1.606 nan 8.290 nan 0.000 0.529 159 T N 0.824 115.384 114.554 0.010 0.000 2.912 159 T HA 0.685 5.037 4.350 0.004 0.000 0.299 159 T C 0.331 175.046 174.700 0.025 0.000 1.052 159 T CA 0.306 62.412 62.100 0.010 0.000 0.996 159 T CB 1.467 70.341 68.868 0.010 0.000 1.070 159 T HN 1.562 nan 8.240 nan 0.000 0.465 160 S N 1.609 117.326 115.700 0.028 0.000 2.579 160 S HA 0.650 5.123 4.470 0.004 0.000 0.275 160 S C 0.643 175.277 174.600 0.056 0.000 1.345 160 S CA -0.843 57.396 58.200 0.065 0.000 1.031 160 S CB 0.646 63.896 63.200 0.084 0.000 0.892 160 S HN 0.973 nan 8.310 nan 0.000 0.529 161 A N 1.062 123.922 122.820 0.066 0.000 2.257 161 A HA 0.642 4.964 4.320 0.004 0.000 0.290 161 A C 0.051 177.662 177.584 0.045 0.000 1.201 161 A CA -0.692 51.373 52.037 0.046 0.000 0.863 161 A CB 0.385 19.410 19.000 0.043 0.000 1.256 161 A HN 0.900 nan 8.150 nan 0.000 0.506 162 Q N -0.456 119.365 119.800 0.035 0.000 2.289 162 Q HA 0.506 4.849 4.340 0.004 0.000 0.270 162 Q C -1.907 174.110 176.000 0.027 0.000 1.038 162 Q CA -0.644 55.178 55.803 0.032 0.000 0.812 162 Q CB 2.000 30.755 28.738 0.027 0.000 1.300 162 Q HN 0.537 nan 8.270 nan 0.000 0.427 163 V N 6.277 126.207 119.914 0.027 0.000 2.446 163 V HA 0.012 4.134 4.120 0.004 0.000 0.276 163 V C 1.065 177.172 176.094 0.022 0.000 1.030 163 V CA 0.537 62.852 62.300 0.025 0.000 1.033 163 V CB 0.429 32.266 31.823 0.023 0.000 0.993 163 V HN 0.871 nan 8.190 nan 0.000 0.477 164 L N 3.994 125.230 121.223 0.022 0.000 2.253 164 L HA 0.460 4.802 4.340 0.004 0.000 0.205 164 L C 1.092 177.973 176.870 0.018 0.000 1.078 164 L CA 0.903 55.754 54.840 0.018 0.000 0.805 164 L CB 0.085 42.153 42.059 0.016 0.000 0.963 164 L HN 0.802 nan 8.230 nan 0.000 0.459 165 G N -0.198 108.615 108.800 0.023 0.000 2.523 165 G HA2 0.410 4.372 3.960 0.004 0.000 0.291 165 G HA3 0.410 4.372 3.960 0.004 0.000 0.291 165 G C -1.715 173.204 174.900 0.033 0.000 1.450 165 G CA -0.609 44.506 45.100 0.024 0.000 0.790 165 G HN -0.172 nan 8.290 nan 0.000 0.496 166 K N 0.170 120.590 120.400 0.034 0.000 2.397 166 K HA 0.599 4.922 4.320 0.004 0.000 0.253 166 K C -1.246 175.383 176.600 0.049 0.000 0.932 166 K CA -0.683 55.630 56.287 0.044 0.000 0.795 166 K CB 2.957 35.476 32.500 0.032 0.000 1.159 166 K HN 0.514 nan 8.250 nan 0.000 0.424 167 E N 1.543 121.788 120.200 0.075 0.000 2.294 167 E HA 0.329 4.681 4.350 0.004 0.000 0.272 167 E C -0.028 176.641 176.600 0.116 0.000 0.896 167 E CA -0.106 56.339 56.400 0.076 0.000 0.802 167 E CB 1.220 30.956 29.700 0.059 0.000 1.267 167 E HN 0.766 nan 8.360 nan 0.000 0.406 168 G N 4.642 113.491 108.800 0.082 0.000 2.583 168 G HA2 -0.416 3.547 3.960 0.004 0.000 0.292 168 G HA3 -0.416 3.547 3.960 0.004 0.000 0.292 168 G C 0.450 175.388 174.900 0.063 0.000 1.203 168 G CA 0.638 45.789 45.100 0.085 0.000 0.987 168 G HN 0.630 nan 8.290 nan 0.000 0.554 169 K N -0.002 120.428 120.400 0.050 0.000 2.469 169 K HA 0.477 4.799 4.320 0.004 0.000 0.201 169 K C -0.191 176.224 176.600 -0.308 0.000 1.028 169 K CA -0.031 56.181 56.287 -0.126 0.000 1.170 169 K CB 0.113 32.493 32.500 -0.200 0.000 0.874 169 K HN 0.487 nan 8.250 nan 0.000 0.507 170 Y N -0.281 120.019 120.300 -0.000 0.000 2.570 170 Y HA 0.496 5.049 4.550 0.004 0.000 0.345 170 Y C -0.473 175.427 175.900 0.000 0.000 1.014 170 Y CA -1.267 56.833 58.100 -0.000 0.000 1.063 170 Y CB 2.342 40.802 38.460 -0.000 0.000 1.272 170 Y HN -0.299 nan 8.280 nan 0.000 0.477 171 V N 3.527 123.546 119.914 0.175 0.000 2.577 171 V HA 0.406 4.528 4.120 0.004 0.000 0.303 171 V C -0.584 175.568 176.094 0.096 0.000 1.042 171 V CA -0.890 61.468 62.300 0.097 0.000 0.872 171 V CB 1.780 33.634 31.823 0.052 0.000 0.998 171 V HN 0.543 nan 8.190 nan 0.000 0.423 172 I N 5.013 125.623 120.570 0.066 0.000 2.365 172 I HA 0.507 4.680 4.170 0.004 0.000 0.291 172 I C -0.471 175.668 176.117 0.036 0.000 1.004 172 I CA -0.442 60.885 61.300 0.046 0.000 1.311 172 I CB 1.612 39.628 38.000 0.027 0.000 1.401 172 I HN 0.261 nan 8.210 nan 0.000 0.491 173 V N 6.518 126.452 119.914 0.032 0.000 2.735 173 V HA 0.454 4.576 4.120 0.004 0.000 0.310 173 V C -0.179 175.928 176.094 0.022 0.000 1.061 173 V CA -0.848 61.468 62.300 0.028 0.000 0.913 173 V CB 2.208 34.049 31.823 0.030 0.000 1.005 173 V HN 0.681 nan 8.190 nan 0.000 0.428 174 R N 4.121 124.633 120.500 0.020 0.000 2.246 174 R HA 0.589 4.931 4.340 0.004 0.000 0.332 174 R C -0.780 175.531 176.300 0.019 0.000 0.974 174 R CA -0.541 55.569 56.100 0.017 0.000 0.837 174 R CB 0.607 30.916 30.300 0.014 0.000 1.145 174 R HN 0.715 nan 8.270 nan 0.000 0.467 175 L N 3.636 124.869 121.223 0.017 0.000 2.473 175 L HA 0.103 4.446 4.340 0.004 0.000 0.268 175 L C 1.842 178.721 176.870 0.016 0.000 1.215 175 L CA 0.090 54.940 54.840 0.018 0.000 0.823 175 L CB 0.523 42.590 42.059 0.014 0.000 1.099 175 L HN 0.857 nan 8.230 nan 0.000 0.483 176 A N 1.529 124.359 122.820 0.017 0.000 1.884 176 A HA -0.265 4.058 4.320 0.004 0.000 0.219 176 A C 2.321 179.911 177.584 0.010 0.000 1.197 176 A CA 2.488 54.533 52.037 0.014 0.000 0.637 176 A CB -1.081 17.928 19.000 0.013 0.000 0.827 176 A HN 0.937 nan 8.150 nan 0.000 0.450 177 S N -1.624 114.081 115.700 0.008 0.000 2.493 177 S HA 0.229 4.702 4.470 0.004 0.000 0.243 177 S C 1.543 176.146 174.600 0.005 0.000 0.991 177 S CA 1.525 59.728 58.200 0.005 0.000 0.957 177 S CB -0.560 62.642 63.200 0.003 0.000 0.756 177 S HN 2.182 nan 8.310 nan 0.000 0.521 178 G N 0.225 109.029 108.800 0.006 0.000 2.184 178 G HA2 -0.237 3.726 3.960 0.004 0.000 0.206 178 G HA3 -0.237 3.726 3.960 0.004 0.000 0.206 178 G C -0.194 174.709 174.900 0.004 0.000 0.995 178 G CA 0.083 45.186 45.100 0.005 0.000 0.651 178 G HN 0.704 nan 8.290 nan 0.000 0.511 179 E N 0.519 120.722 120.200 0.004 0.000 2.384 179 E HA 0.415 4.767 4.350 0.004 0.000 0.266 179 E C -0.267 176.336 176.600 0.005 0.000 1.012 179 E CA -0.129 56.273 56.400 0.003 0.000 0.901 179 E CB 0.809 30.510 29.700 0.003 0.000 0.967 179 E HN 0.126 nan 8.360 nan 0.000 0.435 180 V N 6.076 125.992 119.914 0.003 0.000 2.448 180 V HA 0.442 4.565 4.120 0.004 0.000 0.295 180 V C 0.121 176.217 176.094 0.003 0.000 1.025 180 V CA -0.648 61.654 62.300 0.004 0.000 0.859 180 V CB 1.465 33.288 31.823 0.001 0.000 0.988 180 V HN 0.677 nan 8.190 nan 0.000 0.431 184 L N 3.619 124.819 121.223 -0.037 0.000 2.559 184 L HA 0.059 4.402 4.340 0.004 0.000 0.274 184 L C 1.702 178.488 176.870 -0.139 0.000 1.205 184 L CA 0.573 55.256 54.840 -0.261 0.000 0.907 184 L CB 0.421 42.342 42.059 -0.231 0.000 1.153 184 L HN 0.982 nan 8.230 nan 0.000 0.490 185 G N 3.093 111.800 108.800 -0.155 0.000 2.485 185 G HA2 -0.227 3.735 3.960 0.004 0.000 0.221 185 G HA3 -0.227 3.735 3.960 0.004 0.000 0.221 185 G C 1.528 176.390 174.900 -0.064 0.000 1.115 185 G CA 0.372 45.427 45.100 -0.076 0.000 0.751 185 G HN 0.561 nan 8.290 nan 0.000 0.567 186 K N -0.222 120.128 120.400 -0.084 0.000 2.365 186 K HA 0.038 4.361 4.320 0.004 0.000 0.199 186 K C 1.015 177.589 176.600 -0.044 0.000 1.045 186 K CA -0.134 56.117 56.287 -0.059 0.000 0.962 186 K CB -0.644 31.817 32.500 -0.066 0.000 0.759 186 K HN 0.278 nan 8.250 nan 0.000 0.469 187 C N 2.310 121.583 119.300 -0.044 0.000 2.662 187 C HA 0.140 4.602 4.460 0.004 0.000 0.420 187 C C 1.146 176.124 174.990 -0.020 0.000 1.314 187 C CA -0.553 58.449 59.018 -0.027 0.000 1.963 187 C CB -0.231 27.497 27.740 -0.020 0.000 2.686 187 C HN 0.327 nan 8.230 nan 0.000 0.609 188 R N 1.530 122.021 120.500 -0.015 0.000 2.549 188 R HA 0.737 5.080 4.340 0.004 0.000 0.267 188 R C -0.314 175.972 176.300 -0.023 0.000 1.045 188 R CA -0.281 55.810 56.100 -0.016 0.000 1.115 188 R CB 0.994 31.288 30.300 -0.011 0.000 1.121 188 R HN 0.851 nan 8.270 nan 0.000 0.543 189 A N 0.490 123.287 122.820 -0.038 0.000 2.605 189 A HA 0.442 4.764 4.320 0.004 0.000 0.294 189 A C -1.096 176.419 177.584 -0.115 0.000 1.062 189 A CA -0.706 51.288 52.037 -0.071 0.000 0.682 189 A CB 1.933 20.904 19.000 -0.048 0.000 1.278 189 A HN 0.537 nan 8.150 nan 0.000 0.410 190 T N 1.214 115.615 114.554 -0.254 0.000 2.829 190 T HA 0.513 4.865 4.350 0.004 0.000 0.282 190 T C 0.060 174.598 174.700 -0.269 0.000 0.990 190 T CA -0.342 61.571 62.100 -0.313 0.000 1.028 190 T CB 1.314 69.873 68.868 -0.515 0.000 0.951 190 T HN 0.594 nan 8.240 nan 0.000 0.460 191 V N 3.141 123.023 119.914 -0.053 0.000 2.614 191 V HA 0.649 4.771 4.120 0.004 0.000 0.291 191 V C 0.968 177.187 176.094 0.208 0.000 1.049 191 V CA 0.764 63.099 62.300 0.058 0.000 1.038 191 V CB 0.370 32.221 31.823 0.046 0.000 0.980 191 V HN 1.280 nan 8.190 nan 0.000 0.481 192 G N 4.609 113.546 108.800 0.227 0.000 2.371 192 G HA2 -0.020 3.943 3.960 0.004 0.000 0.663 192 G HA3 -0.020 3.943 3.960 0.004 0.000 0.663 192 G C -1.064 173.924 174.900 0.146 0.000 1.311 192 G CA -0.853 44.362 45.100 0.193 0.000 0.985 192 G HN 0.635 nan 8.290 nan 0.000 0.566 193 E N -0.826 119.357 120.200 -0.029 0.000 2.166 193 E HA 0.422 4.775 4.350 0.004 0.000 0.275 193 E C 0.170 176.604 176.600 -0.276 0.000 0.941 193 E CA -0.870 55.469 56.400 -0.102 0.000 0.784 193 E CB 2.880 32.556 29.700 -0.041 0.000 1.115 193 E HN 0.813 nan 8.360 nan 0.000 0.399 194 V N 4.129 123.827 119.914 -0.360 0.000 2.416 194 V HA 0.089 4.212 4.120 0.004 0.000 0.260 194 V C 0.549 176.555 176.094 -0.148 0.000 1.018 194 V CA 0.210 62.304 62.300 -0.343 0.000 1.120 194 V CB -0.902 30.797 31.823 -0.208 0.000 1.081 194 V HN 0.753 nan 8.190 nan 0.000 0.474 195 G N 5.582 114.310 108.800 -0.121 0.000 2.341 195 G HA2 -0.098 3.864 3.960 0.004 0.000 0.231 195 G HA3 -0.098 3.864 3.960 0.004 0.000 0.231 195 G C 0.124 175.017 174.900 -0.013 0.000 1.206 195 G CA 0.011 45.082 45.100 -0.048 0.000 0.865 195 G HN 0.815 nan 8.290 nan 0.000 0.515 196 N N 0.000 118.701 118.700 0.002 0.000 1.763 196 N HA 0.000 4.743 4.740 0.004 0.000 0.220 196 N CA 0.000 53.063 53.050 0.021 0.000 0.885 196 N CB 0.000 38.494 38.487 0.011 0.000 1.341 196 N HN 0.000 nan 8.380 nan 0.000 0.667