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 1m4u_1_A DATA FIRST_RESID 27 DATA SEQUENCE MQHYLHIRPA PSDNLPLVDL IEHPDPIFDP KEKDLNETLL RSLLGGHYDP DATA SEQUENCE GFMATSPPED RPXXXXXXXG GAEDLAELDQ LLRQRPSGAM PSEIKGLEFS DATA SEQUENCE EGLAQGKKQR LSKKLRRKLQ MWLWSQTFcP VLYAWNDLGS RFWPRYVKVG DATA SEQUENCE ScFSKRScSV PEGMVcKPSK SVHLTVLRWR cQRRGGQRcG WIPIQYPIIS DATA SEQUENCE EcKcSC 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.377 176.300 0.128 0.000 1.140 27 M CA 0.000 55.392 55.300 0.154 0.000 0.988 27 M CB 0.000 32.653 32.600 0.088 0.000 1.302 28 Q N 0.662 120.526 119.800 0.108 0.000 2.020 28 Q HA 0.084 4.424 4.340 0.000 0.000 0.198 28 Q C 0.159 176.157 176.000 -0.004 0.000 0.974 28 Q CA 1.004 56.825 55.803 0.030 0.000 0.829 28 Q CB -0.037 28.704 28.738 0.005 0.000 0.894 28 Q HN 0.545 nan 8.270 nan 0.000 0.433 29 H N -0.675 118.428 119.070 0.054 0.000 2.476 29 H HA 0.027 4.583 4.556 0.000 0.000 0.328 29 H C -0.078 175.368 175.328 0.196 0.000 1.073 29 H CA -0.416 55.674 56.048 0.069 0.000 1.229 29 H CB 1.155 30.883 29.762 -0.057 0.000 1.432 29 H HN 0.182 nan 8.280 nan 0.000 0.477 30 Y N 3.819 124.261 120.300 0.236 0.000 2.133 30 Y HA -0.038 4.512 4.550 0.000 0.000 0.287 30 Y C 0.455 176.489 175.900 0.224 0.000 1.134 30 Y CA 1.111 59.325 58.100 0.191 0.000 1.133 30 Y CB 0.142 38.665 38.460 0.106 0.000 0.987 30 Y HN 0.429 nan 8.280 nan 0.000 0.502 31 L N 1.800 123.064 121.223 0.068 0.000 2.281 31 L HA 0.125 4.465 4.340 0.000 0.000 0.285 31 L C -0.910 176.018 176.870 0.097 0.000 1.074 31 L CA -0.178 54.657 54.840 -0.009 0.000 0.817 31 L CB 0.423 42.548 42.059 0.109 0.000 1.168 31 L HN 0.170 nan 8.230 nan 0.000 0.434 32 H N 4.883 123.863 119.070 -0.149 0.000 2.628 32 H HA 0.209 4.765 4.556 0.000 0.000 0.250 32 H C 0.841 176.110 175.328 -0.099 0.000 1.442 32 H CA -0.307 55.673 56.048 -0.114 0.000 1.282 32 H CB 0.479 30.180 29.762 -0.102 0.000 1.487 32 H HN 0.533 nan 8.280 nan 0.000 0.544 33 I N -1.657 118.902 120.570 -0.020 0.000 4.057 33 I HA 0.361 4.531 4.170 0.000 0.000 0.334 33 I C 0.090 176.171 176.117 -0.059 0.000 1.308 33 I CA -0.026 61.256 61.300 -0.031 0.000 1.125 33 I CB 0.489 38.475 38.000 -0.024 0.000 1.034 33 I HN 0.021 nan 8.210 nan 0.000 0.401 34 R N 2.693 123.129 120.500 -0.106 0.000 2.732 34 R HA 0.581 4.921 4.340 0.000 0.000 0.278 34 R C -2.355 173.882 176.300 -0.107 0.000 0.976 34 R CA -1.625 54.411 56.100 -0.107 0.000 0.963 34 R CB 0.878 31.091 30.300 -0.145 0.000 1.150 34 R HN 0.112 nan 8.270 nan 0.000 0.478 35 P HA 0.186 nan 4.420 nan 0.000 0.279 35 P C -1.102 176.146 177.300 -0.086 0.000 1.239 35 P CA -0.382 62.680 63.100 -0.063 0.000 0.789 35 P CB 1.272 32.949 31.700 -0.038 0.000 0.933 36 A N 4.591 127.357 122.820 -0.091 0.000 2.304 36 A HA 0.592 4.912 4.320 0.000 0.000 0.271 36 A C -1.600 175.957 177.584 -0.044 0.000 1.091 36 A CA -0.963 51.022 52.037 -0.087 0.000 0.812 36 A CB -0.885 18.061 19.000 -0.091 0.000 1.056 36 A HN 0.576 nan 8.150 nan 0.000 0.489 37 P HA 0.428 nan 4.420 nan 0.000 0.282 37 P C -0.666 176.626 177.300 -0.013 0.000 1.249 37 P CA -0.199 62.889 63.100 -0.020 0.000 0.806 37 P CB 1.615 33.308 31.700 -0.013 0.000 0.984 38 S N 0.218 115.910 115.700 -0.013 0.000 2.566 38 S HA 0.290 4.760 4.470 0.000 0.000 0.298 38 S C 0.157 174.749 174.600 -0.012 0.000 1.083 38 S CA -0.637 57.557 58.200 -0.011 0.000 0.978 38 S CB 0.959 64.150 63.200 -0.015 0.000 1.073 38 S HN 0.306 nan 8.310 nan 0.000 0.491 39 D N 2.041 122.435 120.400 -0.010 0.000 2.325 39 D HA 0.177 4.818 4.640 0.000 0.000 0.225 39 D C -0.341 175.939 176.300 -0.033 0.000 1.096 39 D CA 0.112 54.103 54.000 -0.015 0.000 0.844 39 D CB -0.174 40.623 40.800 -0.005 0.000 0.925 39 D HN 0.387 nan 8.370 nan 0.000 0.513 40 N N 0.890 119.570 118.700 -0.033 0.000 2.492 40 N HA 0.099 4.839 4.740 0.000 0.000 0.262 40 N C -0.261 175.218 175.510 -0.053 0.000 1.202 40 N CA 0.056 53.083 53.050 -0.039 0.000 0.926 40 N CB 0.954 39.421 38.487 -0.033 0.000 1.078 40 N HN 0.002 nan 8.380 nan 0.000 0.454 41 L N 2.854 124.042 121.223 -0.059 0.000 2.350 41 L HA 0.647 4.987 4.340 0.000 0.000 0.260 41 L C -1.965 174.868 176.870 -0.062 0.000 1.015 41 L CA -1.782 53.017 54.840 -0.069 0.000 0.821 41 L CB 1.766 43.775 42.059 -0.083 0.000 1.370 41 L HN 0.461 nan 8.230 nan 0.000 0.416 42 P HA 0.406 nan 4.420 nan 0.000 0.286 42 P C -1.270 175.992 177.300 -0.063 0.000 1.292 42 P CA -0.676 62.383 63.100 -0.067 0.000 0.842 42 P CB 1.620 33.283 31.700 -0.061 0.000 1.207 43 L N 0.832 122.009 121.223 -0.076 0.000 2.290 43 L HA 0.245 4.585 4.340 0.000 0.000 0.284 43 L C 0.525 177.367 176.870 -0.047 0.000 1.078 43 L CA -0.919 53.877 54.840 -0.074 0.000 0.815 43 L CB 1.392 43.372 42.059 -0.132 0.000 1.162 43 L HN 0.135 nan 8.230 nan 0.000 0.435 44 V N 2.933 122.828 119.914 -0.031 0.000 2.843 44 V HA -0.020 4.100 4.120 0.000 0.000 0.305 44 V C 0.571 176.664 176.094 -0.002 0.000 1.065 44 V CA -0.208 62.086 62.300 -0.010 0.000 1.116 44 V CB 0.833 32.654 31.823 -0.004 0.000 0.968 44 V HN 0.666 nan 8.190 nan 0.000 0.487 45 D N 2.152 122.568 120.400 0.025 0.000 2.344 45 D HA 0.289 4.930 4.640 0.000 0.000 0.244 45 D C 0.266 176.605 176.300 0.065 0.000 1.134 45 D CA -0.270 53.764 54.000 0.057 0.000 0.930 45 D CB 1.037 41.888 40.800 0.084 0.000 1.175 45 D HN 0.322 nan 8.370 nan 0.000 0.437 46 L N 1.391 122.674 121.223 0.101 0.000 2.605 46 L HA -0.118 4.222 4.340 0.000 0.000 0.296 46 L C 0.433 177.349 176.870 0.078 0.000 1.255 46 L CA 0.189 55.088 54.840 0.098 0.000 0.879 46 L CB 0.170 42.326 42.059 0.162 0.000 1.124 46 L HN 0.182 nan 8.230 nan 0.000 0.507 47 I N 3.144 123.746 120.570 0.052 0.000 2.301 47 I HA 0.173 4.343 4.170 0.000 0.000 0.292 47 I C 0.303 176.447 176.117 0.044 0.000 1.046 47 I CA -0.005 61.322 61.300 0.045 0.000 1.282 47 I CB 0.714 38.735 38.000 0.035 0.000 1.409 47 I HN 0.574 nan 8.210 nan 0.000 0.484 48 E N 4.601 124.829 120.200 0.047 0.000 2.216 48 E HA 0.223 4.573 4.350 0.000 0.000 0.279 48 E C -0.682 175.934 176.600 0.027 0.000 0.997 48 E CA -0.552 55.867 56.400 0.032 0.000 0.817 48 E CB 0.914 30.648 29.700 0.056 0.000 1.096 48 E HN 0.442 nan 8.360 nan 0.000 0.393 49 H N 4.384 123.403 119.070 -0.085 0.000 2.580 49 H HA 0.240 4.797 4.556 0.000 0.000 0.322 49 H C -1.701 173.666 175.328 0.066 0.000 1.082 49 H CA -2.001 54.027 56.048 -0.034 0.000 1.383 49 H CB 1.244 30.958 29.762 -0.080 0.000 1.450 49 H HN 0.396 nan 8.280 nan 0.000 0.505 50 P HA 0.007 nan 4.420 nan 0.000 0.256 50 P C -0.503 176.786 177.300 -0.018 0.000 1.335 50 P CA 0.025 62.987 63.100 -0.230 0.000 0.808 50 P CB 0.069 31.623 31.700 -0.243 0.000 1.305 51 D N 1.777 122.358 120.400 0.302 0.000 2.417 51 D HA 0.053 4.693 4.640 0.000 0.000 0.250 51 D C -1.498 174.947 176.300 0.242 0.000 1.166 51 D CA -1.616 52.590 54.000 0.343 0.000 0.881 51 D CB 1.006 42.104 40.800 0.496 0.000 1.164 51 D HN 0.050 nan 8.370 nan 0.000 0.467 52 P HA 0.006 nan 4.420 nan 0.000 0.242 52 P C 1.374 178.683 177.300 0.014 0.000 1.197 52 P CA 0.410 63.548 63.100 0.063 0.000 0.765 52 P CB -0.003 31.719 31.700 0.035 0.000 0.936 53 I N -5.426 115.078 120.570 -0.111 0.000 2.439 53 I HA -0.136 4.035 4.170 0.000 0.000 0.251 53 I C 1.635 177.694 176.117 -0.097 0.000 1.139 53 I CA 1.421 62.608 61.300 -0.189 0.000 1.438 53 I CB -1.266 36.483 38.000 -0.419 0.000 1.085 53 I HN -0.148 nan 8.210 nan 0.000 0.427 54 F N 1.866 121.889 119.950 0.123 0.000 2.234 54 F HA -0.019 4.508 4.527 0.001 0.000 0.299 54 F C 1.112 177.103 175.800 0.318 0.000 1.087 54 F CA 0.338 58.429 58.000 0.153 0.000 1.340 54 F CB -0.400 38.664 39.000 0.106 0.000 1.031 54 F HN 0.030 nan 8.300 nan 0.000 0.500 55 D N 1.777 122.383 120.400 0.344 0.000 2.414 55 D HA 0.096 4.736 4.640 0.000 0.000 0.242 55 D C -2.235 174.009 176.300 -0.093 0.000 1.129 55 D CA -1.094 52.987 54.000 0.135 0.000 0.885 55 D CB 0.418 41.256 40.800 0.063 0.000 1.198 55 D HN -0.036 nan 8.370 nan 0.000 0.437 56 P HA 0.232 nan 4.420 nan 0.000 0.278 56 P C -0.568 176.425 177.300 -0.512 0.000 1.238 56 P CA -0.428 61.840 63.100 -1.386 0.000 0.794 56 P CB 0.950 31.515 31.700 -1.892 0.000 0.955 57 K N 0.447 120.636 120.400 -0.352 0.000 2.185 57 K HA 0.216 4.537 4.320 0.000 0.000 0.240 57 K C 1.209 177.740 176.600 -0.115 0.000 0.983 57 K CA -0.636 55.566 56.287 -0.142 0.000 0.873 57 K CB 0.757 33.225 32.500 -0.053 0.000 1.118 57 K HN 0.372 nan 8.250 nan 0.000 0.441 58 E N 1.667 121.836 120.200 -0.052 0.000 2.333 58 E HA -0.280 4.071 4.350 0.000 0.000 0.200 58 E C 0.679 177.268 176.600 -0.019 0.000 1.010 58 E CA 1.482 57.867 56.400 -0.025 0.000 0.841 58 E CB 0.156 29.852 29.700 -0.007 0.000 0.757 58 E HN 0.461 nan 8.360 nan 0.000 0.508 59 K N 0.056 120.446 120.400 -0.016 0.000 2.002 59 K HA -0.134 4.186 4.320 0.000 0.000 0.209 59 K C 1.260 177.867 176.600 0.011 0.000 1.048 59 K CA 1.449 57.739 56.287 0.004 0.000 0.930 59 K CB -0.022 32.491 32.500 0.022 0.000 0.714 59 K HN -0.106 nan 8.250 nan 0.000 0.438 60 D N 0.350 120.762 120.400 0.019 0.000 3.018 60 D HA 0.124 4.764 4.640 0.000 0.000 0.331 60 D C -0.986 175.356 176.300 0.070 0.000 1.334 60 D CA -0.246 53.794 54.000 0.067 0.000 0.900 60 D CB 0.444 41.359 40.800 0.191 0.000 1.059 60 D HN 0.028 nan 8.370 nan 0.000 0.498 61 L N 1.680 122.896 121.223 -0.013 0.000 3.209 61 L HA 0.363 4.703 4.340 0.000 0.000 0.279 61 L C -0.884 175.941 176.870 -0.075 0.000 1.301 61 L CA -0.268 54.556 54.840 -0.027 0.000 1.004 61 L CB 0.007 42.081 42.059 0.025 0.000 1.402 61 L HN -0.102 nan 8.230 nan 0.000 0.577 62 N N 0.452 119.067 118.700 -0.141 0.000 2.501 62 N HA 0.182 4.923 4.740 0.000 0.000 0.245 62 N C 0.985 176.371 175.510 -0.207 0.000 0.974 62 N CA -0.210 52.769 53.050 -0.118 0.000 0.941 62 N CB 1.285 39.727 38.487 -0.076 0.000 1.122 62 N HN 0.205 nan 8.380 nan 0.000 0.507 63 E N 0.587 120.723 120.200 -0.105 0.000 2.279 63 E HA -0.236 4.115 4.350 0.000 0.000 0.205 63 E C 0.566 177.063 176.600 -0.171 0.000 1.028 63 E CA 1.654 58.017 56.400 -0.063 0.000 0.830 63 E CB 0.180 29.952 29.700 0.120 0.000 0.736 63 E HN 0.552 nan 8.360 nan 0.000 0.478 64 T N 0.738 115.205 114.554 -0.146 0.000 2.851 64 T HA -0.044 4.306 4.350 0.000 0.000 0.262 64 T C 2.019 176.616 174.700 -0.172 0.000 1.043 64 T CA 0.617 62.643 62.100 -0.124 0.000 1.140 64 T CB -0.047 68.776 68.868 -0.076 0.000 0.872 64 T HN 0.087 nan 8.240 nan 0.000 0.446 65 L N 0.428 121.526 121.223 -0.208 0.000 2.131 65 L HA 0.102 4.442 4.340 0.000 0.000 0.206 65 L C 2.409 179.080 176.870 -0.332 0.000 1.087 65 L CA 0.669 55.387 54.840 -0.203 0.000 0.767 65 L CB -0.580 41.391 42.059 -0.148 0.000 0.917 65 L HN 0.207 nan 8.230 nan 0.000 0.441 66 L N -0.659 120.206 121.223 -0.595 0.000 1.990 66 L HA -0.256 4.085 4.340 0.000 0.000 0.213 66 L C 2.858 179.305 176.870 -0.704 0.000 1.072 66 L CA 1.234 55.432 54.840 -1.070 0.000 0.755 66 L CB -0.691 39.977 42.059 -2.318 0.000 0.889 66 L HN 0.262 nan 8.230 nan 0.000 0.432 67 R N 0.209 120.434 120.500 -0.458 0.000 2.152 67 R HA -0.119 4.221 4.340 0.000 0.000 0.232 67 R C 2.495 178.714 176.300 -0.134 0.000 1.117 67 R CA 1.759 57.744 56.100 -0.192 0.000 0.981 67 R CB -0.404 29.794 30.300 -0.171 0.000 0.870 67 R HN 0.575 nan 8.270 nan 0.000 0.451 68 S N -0.247 115.371 115.700 -0.137 0.000 2.421 68 S HA -0.063 4.408 4.470 0.000 0.000 0.224 68 S C 1.975 176.551 174.600 -0.040 0.000 1.035 68 S CA 0.154 58.311 58.200 -0.072 0.000 0.953 68 S CB -0.367 62.793 63.200 -0.066 0.000 0.810 68 S HN 0.170 nan 8.310 nan 0.000 0.497 69 L N 1.492 122.674 121.223 -0.068 0.000 2.046 69 L HA 0.152 4.492 4.340 0.000 0.000 0.208 69 L C 2.196 179.098 176.870 0.053 0.000 1.077 69 L CA 1.537 56.367 54.840 -0.016 0.000 0.747 69 L CB -0.657 41.369 42.059 -0.055 0.000 0.896 69 L HN 0.379 nan 8.230 nan 0.000 0.432 70 L N -1.449 119.813 121.223 0.065 0.000 2.179 70 L HA 0.089 4.429 4.340 0.000 0.000 0.208 70 L C 1.738 178.735 176.870 0.211 0.000 1.096 70 L CA 0.998 55.963 54.840 0.208 0.000 0.779 70 L CB -0.935 41.315 42.059 0.318 0.000 0.922 70 L HN 0.588 nan 8.230 nan 0.000 0.443 71 G N -0.005 108.861 108.800 0.111 0.000 2.622 71 G HA2 -0.423 3.537 3.960 0.000 0.000 0.307 71 G HA3 -0.423 3.537 3.960 0.000 0.000 0.307 71 G C 0.893 175.843 174.900 0.085 0.000 1.226 71 G CA 0.211 45.350 45.100 0.066 0.000 0.997 71 G HN 0.450 nan 8.290 nan 0.000 0.551 72 G N -1.035 107.756 108.800 -0.015 0.000 2.708 72 G HA2 0.142 4.102 3.960 0.000 0.000 0.210 72 G HA3 0.142 4.102 3.960 0.000 0.000 0.210 72 G C 1.237 176.100 174.900 -0.062 0.000 1.141 72 G CA 1.497 46.570 45.100 -0.045 0.000 0.788 72 G HN 0.731 nan 8.290 nan 0.000 0.531 73 H N -1.104 118.066 119.070 0.166 0.000 2.448 73 H HA 0.029 4.585 4.556 0.000 0.000 0.292 73 H C 0.309 175.746 175.328 0.180 0.000 1.035 73 H CA -0.341 55.799 56.048 0.154 0.000 1.349 73 H CB -0.141 29.712 29.762 0.152 0.000 1.425 73 H HN 0.294 nan 8.280 nan 0.000 0.539 74 Y N 2.725 123.143 120.300 0.196 0.000 2.981 74 Y HA -0.137 4.413 4.550 0.001 0.000 0.359 74 Y C 0.226 176.202 175.900 0.126 0.000 1.271 74 Y CA 0.348 58.541 58.100 0.154 0.000 1.617 74 Y CB -0.049 38.490 38.460 0.132 0.000 1.154 74 Y HN 0.095 nan 8.280 nan 0.000 0.570 75 D N 8.601 128.737 120.400 -0.440 0.000 2.358 75 D HA 0.241 4.881 4.640 0.000 0.000 0.253 75 D C -2.282 173.854 176.300 -0.273 0.000 1.288 75 D CA -2.026 51.853 54.000 -0.203 0.000 0.950 75 D CB 1.583 42.379 40.800 -0.007 0.000 1.197 75 D HN 0.256 nan 8.370 nan 0.000 0.550 76 P HA 0.067 nan 4.420 nan 0.000 0.233 76 P C 1.176 178.466 177.300 -0.016 0.000 1.167 76 P CA 0.295 63.301 63.100 -0.157 0.000 0.770 76 P CB 0.386 32.071 31.700 -0.025 0.000 0.837 77 G N -1.448 107.361 108.800 0.015 0.000 2.551 77 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 77 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 77 G C 0.825 175.571 174.900 -0.256 0.000 1.137 77 G CA 0.146 45.208 45.100 -0.064 0.000 0.798 77 G HN 0.188 nan 8.290 nan 0.000 0.536 78 F N -0.760 119.146 119.950 -0.073 0.000 2.728 78 F HA 0.570 5.098 4.527 0.000 0.000 0.314 78 F C 0.668 176.439 175.800 -0.049 0.000 1.094 78 F CA -0.118 57.788 58.000 -0.156 0.000 1.217 78 F CB 0.673 39.569 39.000 -0.173 0.000 1.056 78 F HN -0.111 nan 8.300 nan 0.000 0.577 79 M N 0.036 119.758 119.600 0.203 0.000 2.518 79 M HA 0.719 5.199 4.480 0.000 0.000 0.300 79 M C -1.294 175.071 176.300 0.108 0.000 1.175 79 M CA -0.533 54.849 55.300 0.137 0.000 0.890 79 M CB 2.627 35.143 32.600 -0.139 0.000 1.710 79 M HN -0.102 nan 8.290 nan 0.000 0.453 80 A N 0.750 123.612 122.820 0.071 0.000 2.599 80 A HA 0.535 4.855 4.320 0.000 0.000 0.294 80 A C 0.145 177.688 177.584 -0.068 0.000 1.055 80 A CA -0.590 51.402 52.037 -0.074 0.000 0.683 80 A CB 0.796 19.633 19.000 -0.272 0.000 1.278 80 A HN 0.825 nan 8.150 nan 0.000 0.412 81 T N -0.123 114.354 114.554 -0.127 0.000 2.985 81 T HA 0.190 4.541 4.350 0.000 0.000 0.266 81 T C 0.841 175.516 174.700 -0.042 0.000 1.076 81 T CA 1.325 63.400 62.100 -0.042 0.000 1.135 81 T CB -0.390 68.452 68.868 -0.044 0.000 0.890 81 T HN 1.865 nan 8.240 nan 0.000 0.480 82 S N 0.954 116.503 115.700 -0.251 0.000 2.737 82 S HA 0.518 4.989 4.470 0.000 0.000 0.269 82 S C -3.445 170.805 174.600 -0.584 0.000 1.150 82 S CA -1.561 56.361 58.200 -0.464 0.000 1.077 82 S CB 1.501 64.531 63.200 -0.285 0.000 1.075 82 S HN -0.110 nan 8.310 nan 0.000 0.476 83 P HA 0.149 nan 4.420 nan 0.000 0.264 83 P C -1.563 175.252 177.300 -0.809 0.000 1.183 83 P CA -0.910 61.545 63.100 -1.075 0.000 0.763 83 P CB 0.226 31.390 31.700 -0.893 0.000 0.807 84 P HA -0.176 nan 4.420 nan 0.000 0.211 84 P C 0.407 177.480 177.300 -0.377 0.000 1.179 84 P CA 1.044 63.855 63.100 -0.481 0.000 0.910 84 P CB -0.279 31.198 31.700 -0.370 0.000 0.785 85 E N 1.615 121.589 120.200 -0.377 0.000 2.637 85 E HA -0.101 4.250 4.350 0.000 0.000 0.231 85 E C -0.378 176.146 176.600 -0.126 0.000 1.226 85 E CA 0.388 56.732 56.400 -0.094 0.000 0.950 85 E CB -0.687 29.133 29.700 0.201 0.000 1.049 85 E HN 0.184 nan 8.360 nan 0.000 0.494 86 D N 2.236 122.570 120.400 -0.109 0.000 2.825 86 D HA 0.249 4.889 4.640 0.000 0.000 0.327 86 D C -0.426 175.839 176.300 -0.059 0.000 1.277 86 D CA -0.733 53.211 54.000 -0.094 0.000 0.950 86 D CB 0.951 41.675 40.800 -0.127 0.000 1.438 86 D HN 0.429 nan 8.370 nan 0.000 0.526 87 R N 0.149 120.618 120.500 -0.051 0.000 2.607 87 R HA 0.698 5.039 4.340 0.000 0.000 0.261 87 R C -2.211 174.059 176.300 -0.049 0.000 1.051 87 R CA -1.089 54.988 56.100 -0.039 0.000 1.110 87 R CB -0.759 29.524 30.300 -0.028 0.000 1.158 87 R HN 0.033 nan 8.270 nan 0.000 0.543 97 G N 0.854 109.666 108.800 0.021 0.000 3.448 97 G HA2 0.518 4.479 3.960 0.000 0.000 0.261 97 G HA3 0.518 4.479 3.960 0.000 0.000 0.261 97 G C 0.979 175.899 174.900 0.033 0.000 1.173 97 G CA 1.495 46.608 45.100 0.022 0.000 0.835 97 G HN 1.068 nan 8.290 nan 0.000 0.534 98 A N -0.020 122.825 122.820 0.041 0.000 2.108 98 A HA 0.299 4.619 4.320 0.000 0.000 0.206 98 A C 1.820 179.446 177.584 0.071 0.000 1.212 98 A CA 0.426 52.504 52.037 0.068 0.000 0.843 98 A CB 0.178 19.219 19.000 0.068 0.000 0.902 98 A HN 0.292 nan 8.150 nan 0.000 0.477 99 E N 0.628 120.855 120.200 0.044 0.000 2.204 99 E HA -0.172 4.178 4.350 0.000 0.000 0.194 99 E C 0.828 177.433 176.600 0.007 0.000 0.989 99 E CA 1.121 57.541 56.400 0.034 0.000 0.824 99 E CB -0.108 29.605 29.700 0.023 0.000 0.756 99 E HN 0.498 nan 8.360 nan 0.000 0.477 100 D N 1.008 121.411 120.400 0.004 0.000 2.117 100 D HA -0.122 4.519 4.640 0.000 0.000 0.198 100 D C 2.093 178.364 176.300 -0.049 0.000 0.982 100 D CA 0.588 54.577 54.000 -0.019 0.000 0.828 100 D CB -0.229 40.567 40.800 -0.007 0.000 0.967 100 D HN 0.136 nan 8.370 nan 0.000 0.464 101 L N 0.734 121.945 121.223 -0.021 0.000 2.043 101 L HA -0.211 4.129 4.340 0.000 0.000 0.212 101 L C 2.396 179.083 176.870 -0.305 0.000 1.075 101 L CA 1.332 56.133 54.840 -0.065 0.000 0.752 101 L CB -0.475 41.649 42.059 0.108 0.000 0.891 101 L HN 0.008 nan 8.230 nan 0.000 0.432 102 A N -0.851 121.850 122.820 -0.198 0.000 2.015 102 A HA -0.229 4.091 4.320 0.000 0.000 0.219 102 A C 2.250 179.664 177.584 -0.284 0.000 1.163 102 A CA 1.683 53.530 52.037 -0.316 0.000 0.646 102 A CB -0.332 18.687 19.000 0.032 0.000 0.806 102 A HN 0.518 nan 8.150 nan 0.000 0.448 103 E N -0.760 119.335 120.200 -0.175 0.000 2.140 103 E HA -0.061 4.290 4.350 0.000 0.000 0.191 103 E C 1.864 178.375 176.600 -0.149 0.000 0.973 103 E CA 0.591 56.915 56.400 -0.126 0.000 0.829 103 E CB -0.108 29.551 29.700 -0.069 0.000 0.781 103 E HN 0.403 nan 8.360 nan 0.000 0.466 104 L N 1.986 123.109 121.223 -0.166 0.000 2.042 104 L HA -0.183 4.158 4.340 0.000 0.000 0.210 104 L C 1.931 178.677 176.870 -0.207 0.000 1.076 104 L CA 2.529 57.277 54.840 -0.154 0.000 0.749 104 L CB -0.569 41.414 42.059 -0.126 0.000 0.893 104 L HN 0.191 nan 8.230 nan 0.000 0.432 105 D N -1.476 118.703 120.400 -0.368 0.000 2.097 105 D HA -0.307 4.333 4.640 0.000 0.000 0.195 105 D C 2.187 178.336 176.300 -0.251 0.000 0.989 105 D CA 1.566 55.307 54.000 -0.432 0.000 0.827 105 D CB -0.167 40.025 40.800 -1.014 0.000 0.966 105 D HN 0.560 nan 8.370 nan 0.000 0.456 106 Q N -0.477 119.182 119.800 -0.235 0.000 2.124 106 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 106 Q C 2.186 178.126 176.000 -0.099 0.000 0.977 106 Q CA 1.119 56.842 55.803 -0.134 0.000 0.850 106 Q CB -0.074 28.601 28.738 -0.106 0.000 0.901 106 Q HN 0.421 nan 8.270 nan 0.000 0.429 107 L N -0.006 121.157 121.223 -0.100 0.000 2.044 107 L HA -0.171 4.169 4.340 0.000 0.000 0.205 107 L C 2.380 179.206 176.870 -0.072 0.000 1.075 107 L CA 0.837 55.630 54.840 -0.078 0.000 0.747 107 L CB -0.385 41.633 42.059 -0.069 0.000 0.903 107 L HN 0.286 nan 8.230 nan 0.000 0.435 108 L N -0.517 120.669 121.223 -0.062 0.000 2.127 108 L HA -0.215 4.125 4.340 0.000 0.000 0.211 108 L C 2.700 179.578 176.870 0.013 0.000 1.089 108 L CA 1.215 56.044 54.840 -0.017 0.000 0.757 108 L CB -0.488 41.575 42.059 0.006 0.000 0.899 108 L HN 0.220 nan 8.230 nan 0.000 0.434 109 R N -0.486 120.021 120.500 0.011 0.000 2.237 109 R HA -0.116 4.224 4.340 0.000 0.000 0.219 109 R C 1.903 178.118 176.300 -0.142 0.000 1.080 109 R CA 0.536 56.658 56.100 0.037 0.000 0.995 109 R CB -0.037 30.277 30.300 0.023 0.000 0.875 109 R HN 0.368 nan 8.270 nan 0.000 0.462 110 Q N -0.041 119.673 119.800 -0.143 0.000 2.451 110 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 110 Q C 0.178 176.030 176.000 -0.247 0.000 0.947 110 Q CA 0.735 56.434 55.803 -0.173 0.000 0.937 110 Q CB 0.573 29.245 28.738 -0.109 0.000 1.025 110 Q HN 0.040 nan 8.270 nan 0.000 0.511 111 R N 0.706 121.026 120.500 -0.300 0.000 2.655 111 R HA 0.312 4.653 4.340 0.000 0.000 0.261 111 R C -2.619 173.374 176.300 -0.511 0.000 1.624 111 R CA -1.644 54.251 56.100 -0.342 0.000 1.655 111 R CB 1.101 31.282 30.300 -0.198 0.000 1.356 111 R HN 0.016 nan 8.270 nan 0.000 0.684 112 P HA 0.072 nan 4.420 nan 0.000 0.271 112 P C 0.272 177.012 177.300 -0.932 0.000 1.216 112 P CA 0.043 62.289 63.100 -1.423 0.000 0.771 112 P CB 0.835 31.300 31.700 -2.058 0.000 0.864 113 S N 1.415 116.699 115.700 -0.694 0.000 2.634 113 S HA 0.676 5.146 4.470 0.000 0.000 0.261 113 S C 0.704 175.281 174.600 -0.038 0.000 1.271 113 S CA 0.224 58.295 58.200 -0.215 0.000 0.985 113 S CB -0.018 63.182 63.200 -0.001 0.000 0.968 113 S HN 0.957 nan 8.310 nan 0.000 0.568 114 G N -0.262 108.605 108.800 0.111 0.000 2.627 114 G HA2 0.412 4.372 3.960 0.000 0.000 0.214 114 G HA3 0.412 4.372 3.960 0.000 0.000 0.214 114 G C -0.290 174.752 174.900 0.237 0.000 1.331 114 G CA -0.289 44.930 45.100 0.198 0.000 0.891 114 G HN 1.751 nan 8.290 nan 0.000 0.539 115 A N -0.472 122.446 122.820 0.163 0.000 2.306 115 A HA 0.812 5.132 4.320 0.000 0.000 0.330 115 A C 0.656 178.134 177.584 -0.176 0.000 1.146 115 A CA 0.540 52.615 52.037 0.064 0.000 0.827 115 A CB 1.208 20.204 19.000 -0.006 0.000 1.178 115 A HN 2.021 nan 8.150 nan 0.000 0.490 116 M N 2.405 121.638 119.600 -0.611 0.000 2.260 116 M HA 0.168 4.648 4.480 0.000 0.000 0.348 116 M C -2.094 173.803 176.300 -0.672 0.000 1.342 116 M CA -0.863 53.572 55.300 -1.442 0.000 1.040 116 M CB 0.264 32.221 32.600 -1.071 0.000 1.810 116 M HN 0.333 nan 8.290 nan 0.000 0.453 117 P HA 0.112 nan 4.420 nan 0.000 0.269 117 P C -0.115 177.049 177.300 -0.226 0.000 1.209 117 P CA -0.155 62.779 63.100 -0.276 0.000 0.776 117 P CB 0.661 32.242 31.700 -0.199 0.000 0.876 118 S N 1.666 117.284 115.700 -0.137 0.000 2.374 118 S HA -0.212 4.259 4.470 0.000 0.000 0.227 118 S C 1.427 175.969 174.600 -0.096 0.000 1.037 118 S CA 1.626 59.763 58.200 -0.105 0.000 1.024 118 S CB -0.633 62.526 63.200 -0.069 0.000 0.861 118 S HN 0.567 nan 8.310 nan 0.000 0.456 119 E N 0.641 120.790 120.200 -0.084 0.000 2.333 119 E HA 0.045 4.395 4.350 0.000 0.000 0.198 119 E C 1.682 178.240 176.600 -0.070 0.000 1.007 119 E CA 0.600 56.961 56.400 -0.065 0.000 0.845 119 E CB -0.152 29.523 29.700 -0.043 0.000 0.766 119 E HN 0.548 nan 8.360 nan 0.000 0.507 120 I N -0.325 120.187 120.570 -0.096 0.000 2.729 120 I HA -0.082 4.088 4.170 0.000 0.000 0.256 120 I C 2.206 178.283 176.117 -0.066 0.000 1.115 120 I CA 0.230 61.492 61.300 -0.064 0.000 1.446 120 I CB -0.012 37.936 38.000 -0.087 0.000 1.176 120 I HN -0.036 nan 8.210 nan 0.000 0.446 121 K N 1.484 121.811 120.400 -0.123 0.000 2.063 121 K HA -0.157 4.163 4.320 0.000 0.000 0.208 121 K C 1.563 178.126 176.600 -0.062 0.000 1.048 121 K CA 1.629 57.861 56.287 -0.092 0.000 0.928 121 K CB -0.327 32.098 32.500 -0.125 0.000 0.713 121 K HN 0.360 nan 8.250 nan 0.000 0.442 122 G N 1.291 110.044 108.800 -0.078 0.000 3.340 122 G HA2 0.111 4.071 3.960 0.000 0.000 0.240 122 G HA3 0.111 4.071 3.960 0.000 0.000 0.240 122 G C -0.131 174.696 174.900 -0.122 0.000 1.327 122 G CA -0.252 44.800 45.100 -0.080 0.000 1.170 122 G HN 0.129 nan 8.290 nan 0.000 0.520 123 L N 1.324 122.457 121.223 -0.151 0.000 2.295 123 L HA 0.342 4.682 4.340 0.000 0.000 0.281 123 L C -0.473 176.137 176.870 -0.434 0.000 1.018 123 L CA -0.425 54.190 54.840 -0.376 0.000 0.841 123 L CB 1.314 43.064 42.059 -0.516 0.000 1.218 123 L HN 0.238 nan 8.230 nan 0.000 0.424 124 E N 4.348 124.331 120.200 -0.361 0.000 2.113 124 E HA 0.225 4.576 4.350 0.000 0.000 0.273 124 E C -0.881 175.565 176.600 -0.257 0.000 0.924 124 E CA -0.674 55.638 56.400 -0.147 0.000 0.764 124 E CB 1.141 30.821 29.700 -0.034 0.000 1.104 124 E HN 0.321 nan 8.360 nan 0.000 0.406 125 F N 2.334 122.289 119.950 0.009 0.000 2.626 125 F HA -0.011 4.516 4.527 -0.000 0.000 0.374 125 F C 1.619 177.421 175.800 0.003 0.000 1.184 125 F CA -0.102 57.902 58.000 0.007 0.000 1.339 125 F CB -0.643 38.361 39.000 0.008 0.000 1.730 125 F HN 0.364 nan 8.300 nan 0.000 0.650 126 S N -0.612 115.125 115.700 0.061 0.000 2.412 126 S HA -0.026 4.444 4.470 0.000 0.000 0.223 126 S C 0.503 175.121 174.600 0.030 0.000 1.048 126 S CA -0.179 58.046 58.200 0.042 0.000 0.954 126 S CB -0.488 62.713 63.200 0.003 0.000 0.840 126 S HN 0.469 nan 8.310 nan 0.000 0.503 127 E N 1.422 121.631 120.200 0.014 0.000 2.044 127 E HA 0.678 5.028 4.350 0.000 0.000 0.282 127 E C 0.528 177.140 176.600 0.020 0.000 1.031 127 E CA -0.290 56.117 56.400 0.011 0.000 0.824 127 E CB 0.989 30.688 29.700 -0.002 0.000 1.076 127 E HN 0.284 nan 8.360 nan 0.000 0.395 128 G N 3.372 112.185 108.800 0.022 0.000 2.906 128 G HA2 0.016 3.976 3.960 0.000 0.000 0.200 128 G HA3 0.016 3.976 3.960 0.000 0.000 0.200 128 G C 0.072 174.982 174.900 0.016 0.000 1.101 128 G CA -0.490 44.625 45.100 0.025 0.000 0.760 128 G HN 0.494 nan 8.290 nan 0.000 0.694 129 L N 2.595 123.826 121.223 0.013 0.000 2.451 129 L HA 0.418 4.758 4.340 0.000 0.000 0.272 129 L C 0.919 177.793 176.870 0.007 0.000 1.258 129 L CA 0.494 55.339 54.840 0.009 0.000 1.132 129 L CB -0.657 41.406 42.059 0.008 0.000 1.361 129 L HN 0.503 nan 8.230 nan 0.000 0.438 130 A N 4.274 127.098 122.820 0.008 0.000 2.303 130 A HA -0.214 4.106 4.320 0.000 0.000 0.286 130 A C 1.037 178.624 177.584 0.005 0.000 1.429 130 A CA 1.056 53.096 52.037 0.006 0.000 0.738 130 A CB -1.143 17.860 19.000 0.004 0.000 1.149 130 A HN 0.948 nan 8.150 nan 0.000 0.364 131 Q N -2.881 116.922 119.800 0.005 0.000 2.506 131 Q HA -0.134 4.206 4.340 0.000 0.000 0.268 131 Q C 0.547 176.548 176.000 0.003 0.000 1.002 131 Q CA 2.547 58.351 55.803 0.002 0.000 1.052 131 Q CB -1.594 27.144 28.738 -0.001 0.000 1.383 131 Q HN 2.992 nan 8.270 nan 0.000 0.537 132 G N -0.801 108.003 108.800 0.007 0.000 2.336 132 G HA2 0.416 4.377 3.960 0.000 0.000 0.300 132 G HA3 0.416 4.377 3.960 0.000 0.000 0.300 132 G C -1.667 173.239 174.900 0.011 0.000 1.375 132 G CA -0.046 45.059 45.100 0.008 0.000 0.885 132 G HN 0.216 nan 8.290 nan 0.000 0.599 133 K N -1.166 119.242 120.400 0.013 0.000 2.373 133 K HA 0.570 4.890 4.320 0.000 0.000 0.274 133 K C 1.364 177.971 176.600 0.012 0.000 1.024 133 K CA -0.090 56.204 56.287 0.012 0.000 0.867 133 K CB 0.995 33.504 32.500 0.015 0.000 1.524 133 K HN 0.523 nan 8.250 nan 0.000 0.406 134 K N 0.280 120.687 120.400 0.012 0.000 2.288 134 K HA 0.053 4.373 4.320 0.000 0.000 0.201 134 K C -0.204 176.406 176.600 0.017 0.000 1.048 134 K CA 0.978 57.272 56.287 0.012 0.000 0.956 134 K CB 0.307 32.812 32.500 0.009 0.000 0.746 134 K HN 0.323 nan 8.250 nan 0.000 0.461 135 Q N 0.233 120.045 119.800 0.020 0.000 2.842 135 Q HA 0.094 4.434 4.340 0.000 0.000 0.215 135 Q C -0.687 175.332 176.000 0.032 0.000 0.764 135 Q CA -0.279 55.542 55.803 0.029 0.000 0.994 135 Q CB 1.501 30.255 28.738 0.027 0.000 1.554 135 Q HN 0.063 nan 8.270 nan 0.000 0.475 136 R N 1.745 122.270 120.500 0.043 0.000 2.105 136 R HA -0.053 4.287 4.340 0.000 0.000 0.239 136 R C 0.858 177.182 176.300 0.039 0.000 1.135 136 R CA 1.992 58.117 56.100 0.042 0.000 0.967 136 R CB 0.148 30.482 30.300 0.057 0.000 0.861 136 R HN 0.613 nan 8.270 nan 0.000 0.442 137 L N -2.903 118.352 121.223 0.053 0.000 3.277 137 L HA 0.348 4.688 4.340 0.000 0.000 0.178 137 L C 0.055 176.930 176.870 0.009 0.000 1.384 137 L CA 0.279 55.134 54.840 0.025 0.000 1.254 137 L CB 0.138 42.213 42.059 0.027 0.000 1.593 137 L HN 0.193 nan 8.230 nan 0.000 0.748 138 S N -1.613 114.096 115.700 0.016 0.000 2.798 138 S HA 0.074 4.544 4.470 0.000 0.000 0.291 138 S C -0.088 174.521 174.600 0.016 0.000 0.894 138 S CA -0.618 57.588 58.200 0.010 0.000 0.838 138 S CB 0.692 63.888 63.200 -0.007 0.000 1.047 138 S HN 0.206 nan 8.310 nan 0.000 0.482 139 K N 3.650 124.063 120.400 0.023 0.000 1.988 139 K HA -0.194 4.127 4.320 0.000 0.000 0.221 139 K C 2.128 178.740 176.600 0.019 0.000 1.053 139 K CA 2.816 59.121 56.287 0.030 0.000 0.959 139 K CB -1.107 31.408 32.500 0.024 0.000 0.728 139 K HN 0.839 nan 8.250 nan 0.000 0.447 140 K N 0.909 121.313 120.400 0.006 0.000 1.990 140 K HA -0.231 4.089 4.320 0.000 0.000 0.225 140 K C 2.048 178.638 176.600 -0.018 0.000 1.053 140 K CA 2.300 58.586 56.287 -0.001 0.000 0.982 140 K CB -1.242 31.253 32.500 -0.008 0.000 0.734 140 K HN 0.211 nan 8.250 nan 0.000 0.448 141 L N 1.933 123.131 121.223 -0.043 0.000 2.456 141 L HA -0.131 4.209 4.340 0.000 0.000 0.225 141 L C 2.466 179.247 176.870 -0.148 0.000 1.142 141 L CA 1.538 56.320 54.840 -0.096 0.000 0.796 141 L CB -0.864 41.129 42.059 -0.110 0.000 0.920 141 L HN 0.388 nan 8.230 nan 0.000 0.446 142 R N -0.126 120.339 120.500 -0.059 0.000 2.075 142 R HA -0.162 4.178 4.340 0.000 0.000 0.230 142 R C 2.444 178.752 176.300 0.013 0.000 1.140 142 R CA 1.640 57.742 56.100 0.004 0.000 0.928 142 R CB -0.405 29.968 30.300 0.122 0.000 0.834 142 R HN 0.403 nan 8.270 nan 0.000 0.429 143 R N 0.686 121.214 120.500 0.047 0.000 2.189 143 R HA -0.048 4.293 4.340 0.000 0.000 0.218 143 R C 1.881 178.223 176.300 0.071 0.000 1.074 143 R CA 1.028 57.176 56.100 0.080 0.000 0.991 143 R CB 0.110 30.453 30.300 0.072 0.000 0.883 143 R HN 0.230 nan 8.270 nan 0.000 0.457 144 K N 0.238 120.647 120.400 0.016 0.000 2.186 144 K HA -0.047 4.273 4.320 0.000 0.000 0.202 144 K C 2.026 178.648 176.600 0.037 0.000 1.052 144 K CA 0.447 56.752 56.287 0.030 0.000 0.965 144 K CB 0.007 32.504 32.500 -0.005 0.000 0.746 144 K HN 0.168 nan 8.250 nan 0.000 0.457 145 L N 1.266 122.434 121.223 -0.092 0.000 2.156 145 L HA -0.185 4.155 4.340 0.000 0.000 0.208 145 L C 2.133 179.075 176.870 0.120 0.000 1.095 145 L CA 1.252 56.005 54.840 -0.145 0.000 0.770 145 L CB 0.013 41.666 42.059 -0.677 0.000 0.914 145 L HN 0.189 nan 8.230 nan 0.000 0.439 146 Q N -0.981 118.912 119.800 0.156 0.000 2.083 146 Q HA -0.150 4.190 4.340 0.000 0.000 0.198 146 Q C 2.183 178.371 176.000 0.313 0.000 0.969 146 Q CA 1.251 57.223 55.803 0.282 0.000 0.838 146 Q CB -0.063 28.825 28.738 0.250 0.000 0.900 146 Q HN 0.451 nan 8.270 nan 0.000 0.436 147 M N -0.796 118.978 119.600 0.290 0.000 2.175 147 M HA -0.162 4.319 4.480 0.000 0.000 0.264 147 M C 1.786 178.262 176.300 0.293 0.000 1.063 147 M CA 1.186 56.682 55.300 0.326 0.000 1.119 147 M CB -1.099 31.628 32.600 0.211 0.000 1.377 147 M HN 0.395 nan 8.290 nan 0.000 0.415 148 W N 1.102 122.467 121.300 0.108 0.000 2.363 148 W HA -0.144 4.517 4.660 0.001 0.000 0.296 148 W C 1.834 178.434 176.519 0.135 0.000 1.212 148 W CA 1.144 58.539 57.345 0.083 0.000 1.260 148 W CB -0.202 29.279 29.460 0.035 0.000 1.131 148 W HN 0.096 nan 8.180 nan 0.000 0.530 149 L N -0.446 121.008 121.223 0.385 0.000 2.141 149 L HA -0.183 4.158 4.340 0.000 0.000 0.209 149 L C 2.337 179.294 176.870 0.146 0.000 1.094 149 L CA 1.089 56.068 54.840 0.232 0.000 0.763 149 L CB -1.041 41.228 42.059 0.350 0.000 0.908 149 L HN 0.168 nan 8.230 nan 0.000 0.437 150 W N 0.914 122.219 121.300 0.007 0.000 2.354 150 W HA -0.167 4.493 4.660 0.000 0.000 0.315 150 W C 2.722 179.223 176.519 -0.030 0.000 1.206 150 W CA 1.520 58.865 57.345 -0.001 0.000 1.290 150 W CB -0.643 28.819 29.460 0.003 0.000 1.152 150 W HN -0.010 nan 8.180 nan 0.000 0.489 151 S N -0.103 115.589 115.700 -0.012 0.000 2.423 151 S HA -0.238 4.232 4.470 0.000 0.000 0.231 151 S C 1.605 176.112 174.600 -0.154 0.000 1.014 151 S CA 1.645 59.756 58.200 -0.148 0.000 0.965 151 S CB -0.312 62.774 63.200 -0.190 0.000 0.785 151 S HN 0.388 nan 8.310 nan 0.000 0.495 152 Q N 1.529 121.145 119.800 -0.307 0.000 2.245 152 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 152 Q C 1.776 177.684 176.000 -0.153 0.000 0.955 152 Q CA 1.862 57.424 55.803 -0.401 0.000 0.870 152 Q CB -0.358 27.842 28.738 -0.896 0.000 0.945 152 Q HN 0.576 nan 8.270 nan 0.000 0.461 153 T N -3.042 111.500 114.554 -0.020 0.000 3.010 153 T HA 0.221 4.571 4.350 0.000 0.000 0.257 153 T C 0.180 174.966 174.700 0.143 0.000 1.020 153 T CA -0.539 61.593 62.100 0.053 0.000 0.938 153 T CB -0.295 68.620 68.868 0.078 0.000 1.049 153 T HN 0.171 nan 8.240 nan 0.000 0.522 154 F N 2.455 122.433 119.950 0.048 0.000 2.471 154 F HA 0.484 5.011 4.527 0.000 0.000 0.353 154 F C -0.391 175.415 175.800 0.011 0.000 1.113 154 F CA -1.572 56.462 58.000 0.057 0.000 1.262 154 F CB 0.438 39.421 39.000 -0.029 0.000 1.146 154 F HN 0.132 nan 8.300 nan 0.000 0.578 155 c N 8.337 126.446 118.600 -0.818 0.000 2.386 155 c HA 0.397 4.967 4.570 0.000 0.000 0.318 155 c C -2.264 171.279 174.090 -0.912 0.000 1.128 155 c CA -1.359 54.601 56.329 -0.616 0.000 1.438 155 c CB 0.402 42.715 42.510 -0.329 0.000 1.987 155 c HN 0.591 nan 8.230 nan 0.000 0.426 156 P HA 0.204 nan 4.420 nan 0.000 0.274 156 P C -0.572 176.589 177.300 -0.232 0.000 1.231 156 P CA 0.042 62.914 63.100 -0.379 0.000 0.790 156 P CB 0.692 32.332 31.700 -0.100 0.000 0.951 157 V N 3.705 123.505 119.914 -0.190 0.000 2.385 157 V HA 0.166 4.286 4.120 0.000 0.000 0.269 157 V C 0.655 176.537 176.094 -0.353 0.000 1.043 157 V CA -0.290 61.841 62.300 -0.281 0.000 0.906 157 V CB 0.056 31.686 31.823 -0.322 0.000 0.995 157 V HN 0.317 nan 8.190 nan 0.000 0.467 158 L N 5.396 126.434 121.223 -0.308 0.000 2.357 158 L HA 0.550 4.890 4.340 0.000 0.000 0.273 158 L C -0.736 175.861 176.870 -0.455 0.000 1.080 158 L CA -0.523 54.168 54.840 -0.249 0.000 0.803 158 L CB 0.812 42.814 42.059 -0.095 0.000 1.174 158 L HN 0.483 nan 8.230 nan 0.000 0.443 159 Y N 0.729 120.986 120.300 -0.073 0.000 2.468 159 Y HA 0.737 5.288 4.550 0.001 0.000 0.342 159 Y C 0.132 175.935 175.900 -0.162 0.000 1.021 159 Y CA -0.627 57.387 58.100 -0.143 0.000 1.079 159 Y CB 2.264 40.599 38.460 -0.209 0.000 1.226 159 Y HN 0.655 nan 8.280 nan 0.000 0.460 160 A N 1.664 124.455 122.820 -0.047 0.000 2.589 160 A HA 0.541 4.861 4.320 0.000 0.000 0.296 160 A C -2.250 175.180 177.584 -0.257 0.000 1.062 160 A CA -0.896 51.092 52.037 -0.082 0.000 0.686 160 A CB 0.570 19.576 19.000 0.009 0.000 1.282 160 A HN 0.778 nan 8.150 nan 0.000 0.404 161 W N 1.237 122.562 121.300 0.041 0.000 2.272 161 W HA 0.553 5.213 4.660 0.001 0.000 0.318 161 W C 0.471 177.034 176.519 0.074 0.000 1.255 161 W CA 0.644 58.014 57.345 0.042 0.000 1.200 161 W CB 1.135 30.599 29.460 0.007 0.000 1.170 161 W HN 0.771 nan 8.180 nan 0.000 0.549 162 N N 1.858 120.712 118.700 0.257 0.000 2.258 162 N HA 0.119 4.859 4.740 0.000 0.000 0.299 162 N C -1.734 173.862 175.510 0.144 0.000 1.047 162 N CA -0.588 52.558 53.050 0.160 0.000 0.814 162 N CB 1.287 39.806 38.487 0.053 0.000 1.413 162 N HN 0.261 nan 8.380 nan 0.000 0.478 163 D N 3.660 124.121 120.400 0.101 0.000 2.380 163 D HA 0.164 4.805 4.640 0.000 0.000 0.230 163 D C 0.716 176.947 176.300 -0.116 0.000 1.154 163 D CA -0.120 53.835 54.000 -0.075 0.000 0.859 163 D CB 0.553 41.371 40.800 0.031 0.000 1.045 163 D HN 0.573 nan 8.370 nan 0.000 0.495 164 L N 3.011 124.113 121.223 -0.202 0.000 2.492 164 L HA 0.235 4.575 4.340 0.000 0.000 0.223 164 L C 1.386 178.304 176.870 0.080 0.000 1.132 164 L CA 0.443 55.207 54.840 -0.127 0.000 0.850 164 L CB -0.691 41.163 42.059 -0.342 0.000 0.966 164 L HN 0.681 nan 8.230 nan 0.000 0.454 165 G N -0.337 108.468 108.800 0.007 0.000 2.746 165 G HA2 -0.260 3.700 3.960 0.000 0.000 0.685 165 G HA3 -0.260 3.700 3.960 0.000 0.000 0.685 165 G C 0.648 175.643 174.900 0.158 0.000 1.350 165 G CA -0.173 44.978 45.100 0.085 0.000 0.837 165 G HN 0.198 nan 8.290 nan 0.000 0.564 166 S N -0.378 115.400 115.700 0.130 0.000 2.440 166 S HA -0.150 4.320 4.470 0.000 0.000 0.238 166 S C 1.861 176.593 174.600 0.218 0.000 1.010 166 S CA 1.692 59.983 58.200 0.152 0.000 0.972 166 S CB -0.166 63.086 63.200 0.088 0.000 0.774 166 S HN 0.810 nan 8.310 nan 0.000 0.501 167 R N -0.069 120.549 120.500 0.197 0.000 2.313 167 R HA 0.307 4.647 4.340 0.000 0.000 0.199 167 R C -0.576 175.790 176.300 0.110 0.000 0.958 167 R CA 0.213 56.371 56.100 0.097 0.000 1.047 167 R CB -0.156 30.134 30.300 -0.016 0.000 0.955 167 R HN 0.412 nan 8.270 nan 0.000 0.481 168 F N -0.819 119.345 119.950 0.357 0.000 2.598 168 F HA 0.425 4.953 4.527 0.000 0.000 0.327 168 F C -0.566 175.515 175.800 0.469 0.000 1.057 168 F CA -1.024 57.241 58.000 0.441 0.000 0.957 168 F CB 1.568 40.689 39.000 0.203 0.000 1.278 168 F HN -0.140 nan 8.300 nan 0.000 0.484 169 W N 4.200 125.739 121.300 0.399 0.000 3.439 169 W HA 0.490 5.150 4.660 0.001 0.000 0.323 169 W C -2.997 173.552 176.519 0.050 0.000 1.174 169 W CA -2.014 55.358 57.345 0.043 0.000 1.224 169 W CB 1.509 30.658 29.460 -0.518 0.000 1.348 169 W HN 0.153 nan 8.180 nan 0.000 0.498 170 P HA 0.102 nan 4.420 nan 0.000 0.272 170 P C 0.383 177.488 177.300 -0.325 0.000 1.230 170 P CA 0.004 62.550 63.100 -0.922 0.000 0.788 170 P CB 0.836 32.083 31.700 -0.755 0.000 0.949 171 R N 0.619 120.941 120.500 -0.297 0.000 2.275 171 R HA 0.044 4.385 4.340 0.000 0.000 0.199 171 R C -0.341 175.676 176.300 -0.473 0.000 0.989 171 R CA 0.648 56.574 56.100 -0.289 0.000 1.016 171 R CB 0.018 30.094 30.300 -0.373 0.000 0.918 171 R HN 0.466 nan 8.270 nan 0.000 0.473 172 Y N -0.862 119.403 120.300 -0.058 0.000 2.409 172 Y HA 0.495 5.045 4.550 0.000 0.000 0.343 172 Y C -0.477 175.506 175.900 0.138 0.000 0.973 172 Y CA -0.791 57.344 58.100 0.059 0.000 1.064 172 Y CB 2.285 40.785 38.460 0.068 0.000 1.207 172 Y HN -0.334 nan 8.280 nan 0.000 0.452 173 V N 3.618 123.681 119.914 0.247 0.000 2.925 173 V HA 0.410 4.530 4.120 0.000 0.000 0.311 173 V C -1.091 174.897 176.094 -0.177 0.000 1.104 173 V CA -1.231 61.099 62.300 0.051 0.000 0.954 173 V CB 2.430 34.108 31.823 -0.242 0.000 1.022 173 V HN 0.653 nan 8.190 nan 0.000 0.427 174 K N 3.422 123.531 120.400 -0.485 0.000 2.253 174 K HA 0.621 4.941 4.320 0.000 0.000 0.277 174 K C -1.376 175.119 176.600 -0.176 0.000 1.053 174 K CA -0.205 55.531 56.287 -0.917 0.000 0.892 174 K CB 1.489 33.045 32.500 -1.573 0.000 1.102 174 K HN 0.471 nan 8.250 nan 0.000 0.469 175 V N 2.778 122.629 119.914 -0.105 0.000 2.628 175 V HA 0.493 4.614 4.120 0.000 0.000 0.306 175 V C 0.489 176.635 176.094 0.086 0.000 1.045 175 V CA -0.654 61.693 62.300 0.077 0.000 0.905 175 V CB 1.920 33.767 31.823 0.040 0.000 0.997 175 V HN 0.942 nan 8.190 nan 0.000 0.436 176 G N 1.978 110.802 108.800 0.041 0.000 2.462 176 G HA2 0.662 4.622 3.960 0.000 0.000 0.319 176 G HA3 0.662 4.622 3.960 0.000 0.000 0.319 176 G C -0.627 174.160 174.900 -0.187 0.000 1.171 176 G CA -0.215 44.743 45.100 -0.236 0.000 0.920 176 G HN 0.862 nan 8.290 nan 0.000 0.499 177 S N -1.864 113.683 115.700 -0.256 0.000 2.587 177 S HA 0.502 4.972 4.470 0.000 0.000 0.269 177 S C -0.944 173.568 174.600 -0.146 0.000 1.154 177 S CA -0.655 57.454 58.200 -0.153 0.000 0.824 177 S CB 0.819 63.959 63.200 -0.100 0.000 1.118 177 S HN 0.845 nan 8.310 nan 0.000 0.462 178 c N 2.114 120.657 118.600 -0.094 0.000 2.399 178 c HA 0.735 5.305 4.570 0.000 0.000 0.348 178 c C -0.541 173.551 174.090 0.003 0.000 1.183 178 c CA -0.578 55.709 56.329 -0.071 0.000 2.023 178 c CB 0.592 43.050 42.510 -0.087 0.000 2.361 178 c HN 0.750 nan 8.230 nan 0.000 0.521 179 F N 2.398 122.276 119.950 -0.119 0.000 2.385 179 F HA 0.457 4.984 4.527 0.000 0.000 0.360 179 F C 0.879 176.631 175.800 -0.081 0.000 1.122 179 F CA -0.353 57.592 58.000 -0.092 0.000 1.090 179 F CB 1.079 40.026 39.000 -0.088 0.000 1.150 179 F HN 0.590 nan 8.300 nan 0.000 0.472 180 S N 3.556 118.894 115.700 -0.604 0.000 2.741 180 S HA 0.253 4.723 4.470 0.000 0.000 0.247 180 S C 0.308 174.562 174.600 -0.577 0.000 1.050 180 S CA -0.551 57.377 58.200 -0.452 0.000 1.025 180 S CB -0.178 62.871 63.200 -0.250 0.000 0.897 180 S HN 0.464 nan 8.310 nan 0.000 0.508 181 K N 2.615 122.362 120.400 -1.088 0.000 2.520 181 K HA 0.288 4.608 4.320 0.000 0.000 0.205 181 K C 0.625 177.038 176.600 -0.312 0.000 1.035 181 K CA 0.023 55.925 56.287 -0.641 0.000 1.188 181 K CB -0.278 31.860 32.500 -0.603 0.000 0.894 181 K HN 0.840 nan 8.250 nan 0.000 0.497 182 R N -2.873 117.497 120.500 -0.216 0.000 2.781 182 R HA 0.440 4.780 4.340 0.000 0.000 0.268 182 R C -0.959 175.321 176.300 -0.033 0.000 1.047 182 R CA -0.760 55.324 56.100 -0.028 0.000 0.925 182 R CB 0.644 31.020 30.300 0.126 0.000 1.246 182 R HN -0.142 nan 8.270 nan 0.000 0.456 183 S N -0.581 115.118 115.700 -0.002 0.000 2.541 183 S HA 0.297 4.767 4.470 0.000 0.000 0.283 183 S C 0.749 175.351 174.600 0.004 0.000 1.196 183 S CA -0.776 57.420 58.200 -0.005 0.000 1.062 183 S CB 0.632 63.834 63.200 0.004 0.000 1.009 183 S HN 0.683 nan 8.310 nan 0.000 0.502 184 c N 2.527 121.124 118.600 -0.005 0.000 2.754 184 c HA 0.471 5.041 4.570 0.000 0.000 0.276 184 c C 0.903 174.988 174.090 -0.008 0.000 1.264 184 c CA -0.564 55.759 56.329 -0.010 0.000 1.700 184 c CB -2.274 40.228 42.510 -0.013 0.000 1.885 184 c HN 0.677 nan 8.230 nan 0.000 0.607 185 S N -0.036 115.667 115.700 0.006 0.000 2.621 185 S HA 0.822 5.292 4.470 0.000 0.000 0.302 185 S C -0.943 173.686 174.600 0.049 0.000 1.093 185 S CA -0.459 57.755 58.200 0.025 0.000 1.017 185 S CB 1.721 64.936 63.200 0.026 0.000 1.077 185 S HN 0.228 nan 8.310 nan 0.000 0.517 186 V N 2.991 122.956 119.914 0.085 0.000 2.448 186 V HA 0.539 4.660 4.120 0.000 0.000 0.295 186 V C -1.625 174.528 176.094 0.099 0.000 1.025 186 V CA -1.327 61.049 62.300 0.126 0.000 0.859 186 V CB 0.977 32.936 31.823 0.227 0.000 0.988 186 V HN 0.998 nan 8.190 nan 0.000 0.431 187 P HA 0.224 nan 4.420 nan 0.000 0.277 187 P C -0.244 177.090 177.300 0.056 0.000 1.276 187 P CA -0.612 62.533 63.100 0.075 0.000 0.788 187 P CB 0.757 32.492 31.700 0.058 0.000 1.114 188 E N -0.889 119.341 120.200 0.051 0.000 2.558 188 E HA 0.213 4.563 4.350 0.000 0.000 0.255 188 E C 0.486 177.098 176.600 0.022 0.000 0.968 188 E CA 0.696 57.116 56.400 0.034 0.000 0.939 188 E CB -0.407 29.312 29.700 0.032 0.000 0.921 188 E HN 0.676 nan 8.360 nan 0.000 0.477 189 G N 3.992 112.800 108.800 0.012 0.000 4.212 189 G HA2 -0.061 3.899 3.960 0.000 0.000 0.199 189 G HA3 -0.061 3.899 3.960 0.000 0.000 0.199 189 G C -0.043 174.853 174.900 -0.006 0.000 0.986 189 G CA -0.294 44.808 45.100 0.003 0.000 0.985 189 G HN 0.494 nan 8.290 nan 0.000 0.378 190 M N 1.335 120.932 119.600 -0.004 0.000 2.245 190 M HA 0.580 5.060 4.480 0.000 0.000 0.330 190 M C -0.283 176.003 176.300 -0.023 0.000 1.098 190 M CA 0.247 55.540 55.300 -0.012 0.000 1.172 190 M CB 1.781 34.378 32.600 -0.004 0.000 1.467 190 M HN 0.007 nan 8.290 nan 0.000 0.454 191 V N 1.189 121.083 119.914 -0.034 0.000 2.971 191 V HA 0.291 4.411 4.120 0.000 0.000 0.309 191 V C -1.017 175.043 176.094 -0.056 0.000 1.130 191 V CA -1.008 61.260 62.300 -0.052 0.000 0.964 191 V CB 2.442 34.225 31.823 -0.066 0.000 1.029 191 V HN 1.003 nan 8.190 nan 0.000 0.427 192 c N 4.973 123.534 118.600 -0.066 0.000 2.653 192 c HA 0.415 4.986 4.570 0.000 0.000 0.421 192 c C 0.350 174.393 174.090 -0.078 0.000 1.334 192 c CA -0.235 56.050 56.329 -0.073 0.000 1.885 192 c CB -1.038 41.429 42.510 -0.071 0.000 2.645 192 c HN 0.797 nan 8.230 nan 0.000 0.601 193 K N 3.115 123.470 120.400 -0.074 0.000 2.536 193 K HA 0.413 4.734 4.320 0.000 0.000 0.269 193 K C -2.919 173.638 176.600 -0.072 0.000 0.965 193 K CA -1.549 54.696 56.287 -0.070 0.000 0.860 193 K CB 1.660 34.126 32.500 -0.057 0.000 1.423 193 K HN 0.187 nan 8.250 nan 0.000 0.438 194 P HA -0.050 nan 4.420 nan 0.000 0.266 194 P C -0.019 177.246 177.300 -0.057 0.000 1.195 194 P CA 0.341 63.399 63.100 -0.071 0.000 0.768 194 P CB 0.543 32.201 31.700 -0.070 0.000 0.838 195 S N 1.090 116.759 115.700 -0.052 0.000 2.679 195 S HA 0.259 4.729 4.470 0.000 0.000 0.258 195 S C 0.206 174.788 174.600 -0.030 0.000 1.068 195 S CA -0.250 57.929 58.200 -0.036 0.000 1.115 195 S CB 0.201 63.384 63.200 -0.028 0.000 1.078 195 S HN 0.318 nan 8.310 nan 0.000 0.603 196 K N 0.881 121.258 120.400 -0.038 0.000 2.556 196 K HA 0.685 5.005 4.320 0.000 0.000 0.274 196 K C -1.454 175.108 176.600 -0.062 0.000 0.966 196 K CA -0.470 55.793 56.287 -0.039 0.000 0.865 196 K CB 2.084 34.572 32.500 -0.020 0.000 1.444 196 K HN 0.172 nan 8.250 nan 0.000 0.433 197 S N 0.341 115.990 115.700 -0.085 0.000 2.579 197 S HA 0.751 5.221 4.470 0.000 0.000 0.272 197 S C -1.581 172.909 174.600 -0.184 0.000 1.141 197 S CA -0.570 57.544 58.200 -0.143 0.000 0.843 197 S CB 1.965 65.062 63.200 -0.173 0.000 1.122 197 S HN 0.310 nan 8.310 nan 0.000 0.468 198 V N 1.912 121.678 119.914 -0.248 0.000 3.182 198 V HA 0.630 4.750 4.120 0.000 0.000 0.308 198 V C -1.554 174.326 176.094 -0.357 0.000 1.240 198 V CA -0.703 61.461 62.300 -0.228 0.000 1.063 198 V CB 2.456 34.190 31.823 -0.147 0.000 1.076 198 V HN 1.029 nan 8.190 nan 0.000 0.446 199 H N 2.177 121.216 119.070 -0.053 0.000 2.538 199 H HA 0.562 5.118 4.556 0.000 0.000 0.353 199 H C -0.989 174.318 175.328 -0.036 0.000 1.109 199 H CA -0.367 55.667 56.048 -0.023 0.000 1.192 199 H CB 2.030 31.786 29.762 -0.009 0.000 1.555 199 H HN 0.344 nan 8.280 nan 0.000 0.518 200 L N 1.833 123.129 121.223 0.122 0.000 2.343 200 L HA 0.298 4.638 4.340 0.000 0.000 0.275 200 L C 0.418 177.345 176.870 0.094 0.000 1.056 200 L CA -0.432 54.444 54.840 0.059 0.000 0.804 200 L CB 1.443 43.523 42.059 0.034 0.000 1.203 200 L HN 0.502 nan 8.230 nan 0.000 0.440 201 T N 2.106 116.687 114.554 0.045 0.000 2.771 201 T HA 0.576 4.926 4.350 0.000 0.000 0.281 201 T C -0.210 174.540 174.700 0.084 0.000 0.982 201 T CA -0.262 61.828 62.100 -0.017 0.000 0.978 201 T CB 1.800 70.451 68.868 -0.362 0.000 0.930 201 T HN 0.223 nan 8.240 nan 0.000 0.447 202 V N 3.284 123.287 119.914 0.150 0.000 3.105 202 V HA 0.634 4.755 4.120 0.000 0.000 0.311 202 V C -1.117 175.175 176.094 0.331 0.000 1.287 202 V CA -1.026 61.418 62.300 0.240 0.000 1.066 202 V CB 2.259 34.194 31.823 0.186 0.000 1.105 202 V HN 0.681 nan 8.190 nan 0.000 0.462 203 L N 1.483 122.972 121.223 0.444 0.000 2.346 203 L HA 0.751 5.091 4.340 0.000 0.000 0.274 203 L C -0.555 176.733 176.870 0.697 0.000 1.007 203 L CA -0.576 54.575 54.840 0.518 0.000 0.818 203 L CB 1.784 44.101 42.059 0.429 0.000 1.284 203 L HN 0.513 nan 8.230 nan 0.000 0.424 204 R N 1.634 122.458 120.500 0.540 0.000 2.599 204 R HA 0.250 4.590 4.340 0.000 0.000 0.295 204 R C -1.283 175.072 176.300 0.092 0.000 0.963 204 R CA -0.432 55.785 56.100 0.195 0.000 0.883 204 R CB 1.283 31.528 30.300 -0.092 0.000 1.171 204 R HN 0.704 nan 8.270 nan 0.000 0.450 205 W N 7.687 128.691 121.300 -0.493 0.000 2.510 205 W HA 0.189 4.849 4.660 0.000 0.000 0.388 205 W C -0.647 175.641 176.519 -0.384 0.000 1.092 205 W CA -0.554 56.330 57.345 -0.768 0.000 1.562 205 W CB 0.372 29.321 29.460 -0.852 0.000 1.603 205 W HN 0.380 nan 8.180 nan 0.000 0.396 206 R N 5.320 125.494 120.500 -0.543 0.000 2.229 206 R HA 0.305 4.645 4.340 0.000 0.000 0.328 206 R C -1.063 174.899 176.300 -0.564 0.000 1.009 206 R CA -0.298 55.542 56.100 -0.434 0.000 0.864 206 R CB 0.591 30.736 30.300 -0.257 0.000 1.085 206 R HN 0.331 nan 8.270 nan 0.000 0.453 207 c N 5.519 123.890 118.600 -0.381 0.000 2.225 207 c HA 0.218 4.788 4.570 0.000 0.000 0.328 207 c C 1.618 175.616 174.090 -0.153 0.000 1.187 207 c CA -0.807 55.351 56.329 -0.285 0.000 1.665 207 c CB 0.861 43.287 42.510 -0.140 0.000 2.253 207 c HN 0.857 nan 8.230 nan 0.000 0.497 208 Q N 1.782 121.484 119.800 -0.165 0.000 1.927 208 Q HA -0.097 4.243 4.340 0.000 0.000 0.210 208 Q C 1.064 177.024 176.000 -0.067 0.000 1.001 208 Q CA 1.314 57.054 55.803 -0.105 0.000 0.862 208 Q CB -0.139 28.538 28.738 -0.102 0.000 0.934 208 Q HN 0.645 nan 8.270 nan 0.000 0.420 209 R N 1.887 122.346 120.500 -0.069 0.000 2.726 209 R HA 0.145 4.486 4.340 0.000 0.000 0.272 209 R C 0.348 176.630 176.300 -0.029 0.000 1.097 209 R CA -0.032 56.040 56.100 -0.047 0.000 1.198 209 R CB -0.041 30.228 30.300 -0.051 0.000 1.114 209 R HN 0.352 nan 8.270 nan 0.000 0.550 210 R N -0.853 119.636 120.500 -0.017 0.000 2.861 210 R HA 0.257 4.597 4.340 0.000 0.000 0.268 210 R C 0.975 177.250 176.300 -0.041 0.000 1.027 210 R CA 0.366 56.466 56.100 0.000 0.000 1.163 210 R CB -0.214 30.083 30.300 -0.004 0.000 1.060 210 R HN 0.771 nan 8.270 nan 0.000 0.483 211 G N -0.396 108.362 108.800 -0.070 0.000 2.180 211 G HA2 -0.211 3.750 3.960 0.000 0.000 0.263 211 G HA3 -0.211 3.750 3.960 0.000 0.000 0.263 211 G C 0.908 175.646 174.900 -0.269 0.000 0.989 211 G CA 0.604 45.590 45.100 -0.189 0.000 0.692 211 G HN 1.676 nan 8.290 nan 0.000 0.526 212 G N -1.804 106.874 108.800 -0.202 0.000 2.221 212 G HA2 -0.111 3.849 3.960 0.000 0.000 0.265 212 G HA3 -0.111 3.849 3.960 0.000 0.000 0.265 212 G C 0.286 175.101 174.900 -0.143 0.000 1.041 212 G CA 1.032 46.023 45.100 -0.182 0.000 0.807 212 G HN 1.108 nan 8.290 nan 0.000 0.502 213 Q N -0.373 119.359 119.800 -0.115 0.000 2.368 213 Q HA 0.585 4.925 4.340 0.000 0.000 0.237 213 Q C 1.220 177.145 176.000 -0.126 0.000 0.987 213 Q CA -0.494 55.250 55.803 -0.098 0.000 0.896 213 Q CB 0.303 28.997 28.738 -0.073 0.000 1.241 213 Q HN 0.536 nan 8.270 nan 0.000 0.485 214 R N -0.715 119.712 120.500 -0.122 0.000 2.877 214 R HA -0.162 4.178 4.340 0.000 0.000 0.275 214 R C -0.784 175.349 176.300 -0.279 0.000 0.924 214 R CA 0.089 56.097 56.100 -0.154 0.000 0.715 214 R CB -2.297 27.933 30.300 -0.117 0.000 1.761 214 R HN 0.597 nan 8.270 nan 0.000 0.498 215 c N -0.093 118.258 118.600 -0.415 0.000 2.325 215 c HA 0.942 5.512 4.570 0.000 0.000 0.370 215 c C 1.275 174.835 174.090 -0.882 0.000 1.217 215 c CA 0.250 56.036 56.329 -0.905 0.000 2.254 215 c CB 1.662 43.237 42.510 -1.559 0.000 2.282 215 c HN 0.887 nan 8.230 nan 0.000 0.564 216 G N -0.679 107.453 108.800 -1.113 0.000 2.466 216 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 216 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 216 G C -2.363 172.331 174.900 -0.344 0.000 1.460 216 G CA -0.676 44.126 45.100 -0.497 0.000 0.791 216 G HN 0.695 nan 8.290 nan 0.000 0.505 217 W N 0.419 121.791 121.300 0.120 0.000 2.469 217 W HA 0.723 5.383 4.660 0.000 0.000 0.320 217 W C 0.527 177.095 176.519 0.081 0.000 1.086 217 W CA -0.688 56.755 57.345 0.164 0.000 1.211 217 W CB 1.720 31.285 29.460 0.174 0.000 1.298 217 W HN 0.544 nan 8.180 nan 0.000 0.525 218 I N 0.908 121.664 120.570 0.311 0.000 2.802 218 I HA 0.588 4.758 4.170 0.000 0.000 0.298 218 I C -2.730 173.514 176.117 0.211 0.000 1.176 218 I CA -3.290 58.128 61.300 0.197 0.000 1.025 218 I CB 1.945 40.006 38.000 0.101 0.000 1.243 218 I HN 0.033 nan 8.210 nan 0.000 0.424 219 P HA 0.204 nan 4.420 nan 0.000 0.265 219 P C -0.898 176.474 177.300 0.118 0.000 1.193 219 P CA 0.337 63.511 63.100 0.124 0.000 0.765 219 P CB 0.379 32.111 31.700 0.053 0.000 0.823 220 I N -0.909 119.753 120.570 0.154 0.000 2.769 220 I HA 0.454 4.624 4.170 0.000 0.000 0.298 220 I C -0.823 175.378 176.117 0.140 0.000 1.128 220 I CA -1.109 60.285 61.300 0.157 0.000 1.031 220 I CB 1.991 40.144 38.000 0.254 0.000 1.235 220 I HN 0.131 nan 8.210 nan 0.000 0.423 221 Q N 3.608 123.461 119.800 0.088 0.000 2.314 221 Q HA 0.340 4.680 4.340 0.000 0.000 0.257 221 Q C -1.756 174.379 176.000 0.224 0.000 0.975 221 Q CA -0.272 55.575 55.803 0.072 0.000 0.933 221 Q CB 1.316 29.959 28.738 -0.158 0.000 1.195 221 Q HN 0.732 nan 8.270 nan 0.000 0.426 222 Y N 5.798 126.178 120.300 0.133 0.000 2.328 222 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 222 Y C -2.411 173.546 175.900 0.096 0.000 0.960 222 Y CA -2.485 55.672 58.100 0.095 0.000 1.134 222 Y CB 1.448 39.910 38.460 0.003 0.000 1.166 222 Y HN 0.467 nan 8.280 nan 0.000 0.464 223 P HA 0.341 nan 4.420 nan 0.000 0.284 223 P C -1.139 176.092 177.300 -0.115 0.000 1.253 223 P CA -0.157 62.839 63.100 -0.173 0.000 0.800 223 P CB 2.114 33.668 31.700 -0.243 0.000 0.961 224 I N -0.627 119.879 120.570 -0.106 0.000 2.722 224 I HA 0.490 4.661 4.170 0.000 0.000 0.295 224 I C -0.445 175.628 176.117 -0.074 0.000 1.161 224 I CA -1.646 59.637 61.300 -0.027 0.000 1.032 224 I CB 1.975 40.017 38.000 0.070 0.000 1.244 224 I HN 0.106 nan 8.210 nan 0.000 0.421 225 I N 4.385 124.923 120.570 -0.053 0.000 2.587 225 I HA 0.040 4.210 4.170 0.000 0.000 0.284 225 I C 1.183 177.280 176.117 -0.035 0.000 1.134 225 I CA 0.519 61.778 61.300 -0.069 0.000 1.410 225 I CB 1.308 39.256 38.000 -0.087 0.000 1.392 225 I HN 0.931 nan 8.210 nan 0.000 0.545 226 S N 4.330 120.010 115.700 -0.033 0.000 2.520 226 S HA 0.234 4.705 4.470 0.000 0.000 0.219 226 S C 0.242 174.851 174.600 0.015 0.000 1.028 226 S CA -0.458 57.753 58.200 0.018 0.000 0.921 226 S CB 0.285 63.486 63.200 0.001 0.000 0.844 226 S HN 0.695 nan 8.310 nan 0.000 0.495 227 E N -0.136 120.051 120.200 -0.022 0.000 2.340 227 E HA 0.638 4.988 4.350 0.000 0.000 0.273 227 E C -1.542 175.017 176.600 -0.069 0.000 0.891 227 E CA -1.045 55.337 56.400 -0.030 0.000 0.757 227 E CB 1.856 31.561 29.700 0.008 0.000 1.231 227 E HN 0.157 nan 8.360 nan 0.000 0.439 228 c N 1.203 119.739 118.600 -0.105 0.000 2.614 228 c HA 0.704 5.274 4.570 0.000 0.000 0.320 228 c C -0.251 173.767 174.090 -0.120 0.000 1.200 228 c CA -0.564 55.690 56.329 -0.126 0.000 1.700 228 c CB 1.159 43.569 42.510 -0.168 0.000 2.275 228 c HN 0.745 nan 8.230 nan 0.000 0.492 229 K N 0.198 120.545 120.400 -0.088 0.000 2.532 229 K HA 0.489 4.809 4.320 0.000 0.000 0.265 229 K C -1.085 175.484 176.600 -0.051 0.000 0.948 229 K CA -0.416 55.836 56.287 -0.059 0.000 0.842 229 K CB 1.683 34.166 32.500 -0.028 0.000 1.392 229 K HN 0.855 nan 8.250 nan 0.000 0.436 230 c N 2.021 120.603 118.600 -0.031 0.000 2.648 230 c HA 0.538 5.108 4.570 0.000 0.000 0.419 230 c C 0.067 174.145 174.090 -0.019 0.000 1.352 230 c CA 0.555 56.870 56.329 -0.024 0.000 1.816 230 c CB -0.707 41.801 42.510 -0.002 0.000 2.598 230 c HN 0.629 nan 8.230 nan 0.000 0.598 231 S N 4.389 120.075 115.700 -0.024 0.000 2.565 231 S HA 0.558 5.028 4.470 0.000 0.000 0.269 231 S C -0.345 174.242 174.600 -0.020 0.000 1.153 231 S CA -0.629 57.559 58.200 -0.020 0.000 0.835 231 S CB 0.850 64.034 63.200 -0.026 0.000 1.122 231 S HN 0.992 nan 8.310 nan 0.000 0.462 232 C N 0.000 119.291 119.300 -0.016 0.000 2.653 232 C HA 0.000 4.460 4.460 0.000 0.000 0.325 232 C CA 0.000 59.009 59.018 -0.015 0.000 1.963 232 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 232 C HN 0.000 nan 8.230 nan 0.000 0.568