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 3k6o_1_B DATA FIRST_RESID 34 DATA SEQUENCE TVTIAXATVE KQPQYDAPYL VLDNGEKLWV VQHIVPYRDL KAGERIFGNY DATA SEQUENCE SFLEAGESGF AYNIRLNDYT LVPVQKIIGL NPDNXDSIGN XKVQIKDXWP DATA SEQUENCE SDDYLNVRFX LNFPSPQKPI LNLVVNEXIP WTKDGYAHLE LRYNNNGSQG DATA SEQUENCE RLVPGXVSFK LDDYSPENSE LKGIKVLVNP VDGEEKTYIF SYPLTGEDVP DATA SEQUENCE GFNPLDLAEL K 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.724 174.700 0.040 0.000 1.109 34 T CA 0.000 62.112 62.100 0.020 0.000 1.349 34 T CB 0.000 68.874 68.868 0.010 0.000 0.612 35 V N 1.239 121.171 119.914 0.030 0.000 3.019 35 V HA 0.946 5.086 4.120 0.033 0.000 0.317 35 V C -0.689 175.438 176.094 0.054 0.000 1.094 35 V CA -0.429 61.894 62.300 0.038 0.000 1.000 35 V CB 1.747 33.557 31.823 -0.023 0.000 1.060 35 V HN 0.241 nan 8.190 nan 0.000 0.443 36 T N 4.864 119.473 114.554 0.092 0.000 2.792 36 T HA 0.637 5.007 4.350 0.033 0.000 0.280 36 T C -0.529 174.126 174.700 -0.074 0.000 0.990 36 T CA -0.195 61.977 62.100 0.119 0.000 0.960 36 T CB 0.985 70.091 68.868 0.398 0.000 0.939 36 T HN 0.606 nan 8.240 nan 0.000 0.439 37 I N 3.358 123.874 120.570 -0.091 0.000 2.312 37 I HA 0.768 4.958 4.170 0.033 0.000 0.290 37 I C 0.388 176.445 176.117 -0.100 0.000 1.008 37 I CA -0.603 60.522 61.300 -0.293 0.000 1.226 37 I CB 0.122 37.957 38.000 -0.275 0.000 1.371 37 I HN 0.809 nan 8.210 nan 0.000 0.468 41 T N 1.049 115.639 114.554 0.059 0.000 2.807 41 T HA 0.560 4.930 4.350 0.033 0.000 0.279 41 T C -0.121 174.559 174.700 -0.034 0.000 0.993 41 T CA -0.452 61.665 62.100 0.028 0.000 0.970 41 T CB 1.418 70.354 68.868 0.113 0.000 0.950 41 T HN 0.819 nan 8.240 nan 0.000 0.441 42 V N 4.017 123.881 119.914 -0.082 0.000 2.637 42 V HA 0.327 4.467 4.120 0.033 0.000 0.296 42 V C 0.277 176.249 176.094 -0.203 0.000 1.046 42 V CA -0.081 62.126 62.300 -0.156 0.000 1.066 42 V CB 0.710 32.447 31.823 -0.143 0.000 0.968 42 V HN 0.796 nan 8.190 nan 0.000 0.483 43 E N 3.484 123.427 120.200 -0.428 0.000 2.446 43 E HA 0.654 5.025 4.350 0.033 0.000 0.276 43 E C -1.250 174.963 176.600 -0.646 0.000 0.969 43 E CA -0.975 55.135 56.400 -0.484 0.000 0.800 43 E CB 2.909 32.331 29.700 -0.463 0.000 1.341 43 E HN 0.582 nan 8.360 nan 0.000 0.460 44 K N 1.031 121.289 120.400 -0.237 0.000 2.502 44 K HA 0.488 4.828 4.320 0.033 0.000 0.257 44 K C -0.784 175.991 176.600 0.291 0.000 0.938 44 K CA -0.673 55.662 56.287 0.081 0.000 0.819 44 K CB 2.550 35.090 32.500 0.066 0.000 1.333 44 K HN 0.284 nan 8.250 nan 0.000 0.434 45 Q N 1.199 121.293 119.800 0.491 0.000 2.389 45 Q HA 0.278 4.638 4.340 0.033 0.000 0.277 45 Q C -2.004 174.072 176.000 0.128 0.000 1.082 45 Q CA -2.063 53.903 55.803 0.272 0.000 0.810 45 Q CB 2.404 31.290 28.738 0.247 0.000 1.374 45 Q HN 0.278 nan 8.270 nan 0.000 0.422 46 P HA -0.211 nan 4.420 nan 0.000 0.223 46 P C 0.945 178.212 177.300 -0.055 0.000 1.151 46 P CA 1.214 64.317 63.100 0.005 0.000 0.787 46 P CB 0.341 32.036 31.700 -0.008 0.000 0.788 47 Q N -0.798 118.874 119.800 -0.213 0.000 2.436 47 Q HA -0.101 4.259 4.340 0.033 0.000 0.209 47 Q C -0.031 175.820 176.000 -0.248 0.000 0.965 47 Q CA 0.845 56.477 55.803 -0.285 0.000 0.910 47 Q CB -0.770 27.721 28.738 -0.412 0.000 0.980 47 Q HN 0.252 nan 8.270 nan 0.000 0.491 48 Y N 1.750 122.146 120.300 0.160 0.000 2.453 48 Y HA 0.236 4.806 4.550 0.033 0.000 0.326 48 Y C 0.653 176.697 175.900 0.241 0.000 1.186 48 Y CA -1.442 56.795 58.100 0.229 0.000 1.200 48 Y CB 0.810 39.523 38.460 0.421 0.000 1.247 48 Y HN 0.063 nan 8.280 nan 0.000 0.482 49 D N -0.657 120.022 120.400 0.466 0.000 2.463 49 D HA 0.477 5.138 4.640 0.033 0.000 0.224 49 D C -0.467 175.981 176.300 0.246 0.000 1.174 49 D CA -0.085 54.089 54.000 0.290 0.000 0.829 49 D CB -0.045 40.881 40.800 0.210 0.000 0.993 49 D HN 0.520 nan 8.370 nan 0.000 0.497 50 A N 0.654 123.661 122.820 0.313 0.000 2.604 50 A HA 0.618 4.958 4.320 0.033 0.000 0.295 50 A C -3.000 174.641 177.584 0.095 0.000 1.067 50 A CA -1.283 50.799 52.037 0.074 0.000 0.683 50 A CB 1.388 20.333 19.000 -0.091 0.000 1.281 50 A HN -0.014 nan 8.150 nan 0.000 0.407 51 P HA 0.449 nan 4.420 nan 0.000 0.272 51 P C -1.203 176.072 177.300 -0.041 0.000 1.223 51 P CA 0.366 63.455 63.100 -0.019 0.000 0.784 51 P CB 0.260 31.906 31.700 -0.090 0.000 0.923 52 Y N -0.465 119.809 120.300 -0.043 0.000 2.693 52 Y HA 0.782 5.352 4.550 0.034 0.000 0.331 52 Y C -1.139 174.737 175.900 -0.039 0.000 1.092 52 Y CA -1.574 56.466 58.100 -0.101 0.000 1.131 52 Y CB 0.908 39.435 38.460 0.112 0.000 1.318 52 Y HN 0.097 nan 8.280 nan 0.000 0.510 53 L N 1.889 123.189 121.223 0.129 0.000 2.362 53 L HA 0.716 5.077 4.340 0.033 0.000 0.271 53 L C -1.261 175.706 176.870 0.162 0.000 1.002 53 L CA -1.365 53.474 54.840 -0.001 0.000 0.818 53 L CB 2.241 44.191 42.059 -0.182 0.000 1.298 53 L HN 0.526 nan 8.230 nan 0.000 0.420 54 V N 3.786 123.767 119.914 0.111 0.000 2.378 54 V HA 0.382 4.522 4.120 0.033 0.000 0.288 54 V C 0.327 176.497 176.094 0.127 0.000 1.016 54 V CA -0.534 61.867 62.300 0.168 0.000 0.840 54 V CB 1.667 33.600 31.823 0.183 0.000 0.994 54 V HN 0.542 nan 8.190 nan 0.000 0.431 55 L N 2.707 124.013 121.223 0.139 0.000 2.472 55 L HA 0.256 4.616 4.340 0.033 0.000 0.260 55 L C 1.303 178.281 176.870 0.180 0.000 1.209 55 L CA -0.277 54.661 54.840 0.163 0.000 0.817 55 L CB 0.396 42.567 42.059 0.187 0.000 1.106 55 L HN 0.586 nan 8.230 nan 0.000 0.479 56 D N 0.181 120.709 120.400 0.214 0.000 2.310 56 D HA -0.114 4.546 4.640 0.033 0.000 0.212 56 D C 1.306 177.705 176.300 0.165 0.000 0.965 56 D CA 0.768 54.895 54.000 0.213 0.000 0.879 56 D CB -0.180 40.787 40.800 0.278 0.000 0.921 56 D HN 0.524 nan 8.370 nan 0.000 0.510 57 N N -0.206 118.587 118.700 0.155 0.000 2.434 57 N HA 0.038 4.798 4.740 0.033 0.000 0.196 57 N C 1.358 176.929 175.510 0.102 0.000 1.183 57 N CA 0.802 53.923 53.050 0.119 0.000 0.849 57 N CB 0.062 38.617 38.487 0.112 0.000 0.992 57 N HN 0.104 nan 8.380 nan 0.000 0.460 58 G N -0.468 108.398 108.800 0.111 0.000 2.205 58 G HA2 -0.320 3.660 3.960 0.033 0.000 0.261 58 G HA3 -0.320 3.660 3.960 0.033 0.000 0.261 58 G C -0.346 174.620 174.900 0.109 0.000 0.980 58 G CA 0.245 45.404 45.100 0.099 0.000 0.632 58 G HN 0.535 nan 8.290 nan 0.000 0.533 59 E N 0.912 121.193 120.200 0.134 0.000 2.360 59 E HA 0.386 4.756 4.350 0.033 0.000 0.269 59 E C 0.197 176.914 176.600 0.195 0.000 1.022 59 E CA 0.125 56.620 56.400 0.157 0.000 0.887 59 E CB 0.595 30.425 29.700 0.216 0.000 0.990 59 E HN 0.342 nan 8.360 nan 0.000 0.426 60 K N 3.069 123.586 120.400 0.194 0.000 2.185 60 K HA 0.417 4.757 4.320 0.033 0.000 0.269 60 K C -0.555 176.276 176.600 0.384 0.000 0.987 60 K CA -0.445 56.019 56.287 0.294 0.000 0.865 60 K CB 1.052 33.639 32.500 0.146 0.000 1.090 60 K HN 0.285 nan 8.250 nan 0.000 0.450 61 L N 2.528 123.956 121.223 0.343 0.000 2.322 61 L HA 0.436 4.796 4.340 0.033 0.000 0.281 61 L C -0.662 176.253 176.870 0.075 0.000 1.014 61 L CA -0.908 54.045 54.840 0.189 0.000 0.815 61 L CB 1.285 43.310 42.059 -0.055 0.000 1.247 61 L HN 0.587 nan 8.230 nan 0.000 0.421 62 W N 4.441 125.574 121.300 -0.279 0.000 2.391 62 W HA 0.477 5.156 4.660 0.033 0.000 0.311 62 W C -1.215 175.105 176.519 -0.332 0.000 1.087 62 W CA -0.646 56.362 57.345 -0.561 0.000 1.209 62 W CB 1.770 30.706 29.460 -0.872 0.000 1.273 62 W HN 0.130 nan 8.180 nan 0.000 0.482 63 V N 8.149 127.438 119.914 -1.041 0.000 2.372 63 V HA -0.042 4.098 4.120 0.033 0.000 0.261 63 V C 0.878 176.598 176.094 -0.622 0.000 1.055 63 V CA -0.021 61.810 62.300 -0.781 0.000 0.930 63 V CB 0.659 31.851 31.823 -1.051 0.000 1.031 63 V HN 0.558 nan 8.190 nan 0.000 0.479 64 V N 1.858 121.615 119.914 -0.262 0.000 3.565 64 V HA 0.343 4.483 4.120 0.033 0.000 0.260 64 V C 0.534 176.613 176.094 -0.024 0.000 1.231 64 V CA 0.450 62.721 62.300 -0.048 0.000 1.100 64 V CB -0.367 31.499 31.823 0.072 0.000 0.807 64 V HN 0.787 nan 8.190 nan 0.000 0.454 65 Q N 0.313 120.071 119.800 -0.071 0.000 2.421 65 Q HA 0.658 5.018 4.340 0.033 0.000 0.280 65 Q C -1.389 174.612 176.000 0.001 0.000 1.085 65 Q CA -0.597 55.205 55.803 -0.001 0.000 0.807 65 Q CB 2.525 31.249 28.738 -0.024 0.000 1.405 65 Q HN 0.860 nan 8.270 nan 0.000 0.419 66 H N -1.488 117.514 119.070 -0.113 0.000 2.954 66 H HA 0.467 5.043 4.556 0.034 0.000 0.361 66 H C -0.545 174.771 175.328 -0.021 0.000 1.122 66 H CA -0.827 55.160 56.048 -0.102 0.000 1.217 66 H CB 0.947 30.638 29.762 -0.118 0.000 1.776 66 H HN 0.546 nan 8.280 nan 0.000 0.533 67 I N 2.083 122.616 120.570 -0.062 0.000 3.228 67 I HA 0.045 4.235 4.170 0.033 0.000 0.279 67 I C 0.186 176.291 176.117 -0.021 0.000 1.221 67 I CA 0.248 61.495 61.300 -0.089 0.000 1.458 67 I CB 0.569 38.534 38.000 -0.058 0.000 1.105 67 I HN 0.477 nan 8.210 nan 0.000 0.445 68 V N -2.759 117.221 119.914 0.111 0.000 3.001 68 V HA 0.583 4.723 4.120 0.033 0.000 0.314 68 V C -2.824 173.491 176.094 0.368 0.000 1.099 68 V CA -2.654 59.734 62.300 0.147 0.000 0.989 68 V CB 1.008 32.851 31.823 0.033 0.000 1.040 68 V HN -0.179 nan 8.190 nan 0.000 0.434 69 P HA 0.174 nan 4.420 nan 0.000 0.264 69 P C -0.899 176.625 177.300 0.374 0.000 1.183 69 P CA 0.641 63.908 63.100 0.278 0.000 0.763 69 P CB -0.073 31.709 31.700 0.136 0.000 0.807 70 Y N 1.689 122.005 120.300 0.027 0.000 2.491 70 Y HA 0.359 4.929 4.550 0.033 0.000 0.276 70 Y C 1.513 177.334 175.900 -0.132 0.000 1.041 70 Y CA -0.049 58.024 58.100 -0.045 0.000 1.191 70 Y CB -0.269 38.111 38.460 -0.133 0.000 1.365 70 Y HN -0.012 nan 8.280 nan 0.000 0.566 71 R N 1.777 121.688 120.500 -0.981 0.000 2.241 71 R HA -0.096 4.264 4.340 0.033 0.000 0.224 71 R C 0.764 176.846 176.300 -0.363 0.000 1.101 71 R CA 1.607 57.209 56.100 -0.829 0.000 0.995 71 R CB -0.269 29.642 30.300 -0.648 0.000 0.870 71 R HN 0.647 nan 8.270 nan 0.000 0.463 72 D N 0.240 120.504 120.400 -0.226 0.000 2.348 72 D HA -0.052 4.608 4.640 0.033 0.000 0.211 72 D C 0.671 176.922 176.300 -0.081 0.000 0.998 72 D CA 0.087 54.019 54.000 -0.114 0.000 0.873 72 D CB -0.015 40.748 40.800 -0.062 0.000 0.925 72 D HN 0.129 nan 8.370 nan 0.000 0.524 73 L N 0.979 122.145 121.223 -0.094 0.000 2.485 73 L HA 0.056 4.416 4.340 0.033 0.000 0.275 73 L C 0.771 177.596 176.870 -0.076 0.000 1.207 73 L CA 0.286 55.082 54.840 -0.074 0.000 0.855 73 L CB 0.419 42.417 42.059 -0.102 0.000 1.114 73 L HN -0.228 nan 8.230 nan 0.000 0.485 74 K N 2.056 122.421 120.400 -0.059 0.000 2.208 74 K HA 0.555 4.895 4.320 0.033 0.000 0.247 74 K C -0.435 176.130 176.600 -0.057 0.000 0.953 74 K CA -0.760 55.498 56.287 -0.049 0.000 0.837 74 K CB 1.791 34.274 32.500 -0.029 0.000 1.131 74 K HN 0.598 nan 8.250 nan 0.000 0.431 75 A N 0.394 123.183 122.820 -0.053 0.000 2.546 75 A HA 0.389 4.729 4.320 0.033 0.000 0.243 75 A C 1.237 178.804 177.584 -0.028 0.000 1.063 75 A CA 1.325 53.328 52.037 -0.057 0.000 0.757 75 A CB -0.844 18.134 19.000 -0.037 0.000 0.991 75 A HN 0.955 nan 8.150 nan 0.000 0.503 76 G N 1.547 110.334 108.800 -0.021 0.000 2.217 76 G HA2 -0.207 3.773 3.960 0.033 0.000 0.246 76 G HA3 -0.207 3.773 3.960 0.033 0.000 0.246 76 G C 0.122 175.025 174.900 0.005 0.000 0.990 76 G CA 0.388 45.498 45.100 0.017 0.000 0.627 76 G HN 0.876 nan 8.290 nan 0.000 0.522 77 E N 0.347 120.532 120.200 -0.026 0.000 2.392 77 E HA 0.439 4.809 4.350 0.033 0.000 0.264 77 E C 0.454 177.023 176.600 -0.052 0.000 1.024 77 E CA -0.189 56.189 56.400 -0.036 0.000 0.903 77 E CB 0.680 30.356 29.700 -0.040 0.000 0.963 77 E HN 0.327 nan 8.360 nan 0.000 0.432 78 R N 2.823 123.281 120.500 -0.069 0.000 2.460 78 R HA 0.473 4.834 4.340 0.033 0.000 0.303 78 R C -0.712 175.563 176.300 -0.041 0.000 0.968 78 R CA -0.404 55.637 56.100 -0.098 0.000 0.889 78 R CB 0.632 30.797 30.300 -0.225 0.000 1.123 78 R HN 0.584 nan 8.270 nan 0.000 0.455 79 I N -0.197 120.376 120.570 0.005 0.000 2.934 79 I HA 0.611 4.801 4.170 0.033 0.000 0.306 79 I C -1.528 174.717 176.117 0.214 0.000 1.110 79 I CA -1.110 60.248 61.300 0.098 0.000 1.019 79 I CB 2.177 40.177 38.000 0.000 0.000 1.227 79 I HN 0.572 nan 8.210 nan 0.000 0.434 80 F N 3.434 123.414 119.950 0.051 0.000 2.347 80 F HA 0.847 5.394 4.527 0.034 0.000 0.366 80 F C -0.009 175.795 175.800 0.006 0.000 1.107 80 F CA -0.708 57.295 58.000 0.004 0.000 1.058 80 F CB 1.034 39.989 39.000 -0.076 0.000 1.236 80 F HN 0.701 nan 8.300 nan 0.000 0.456 81 G N 3.843 112.459 108.800 -0.306 0.000 2.600 81 G HA2 0.277 4.257 3.960 0.033 0.000 0.303 81 G HA3 0.277 4.257 3.960 0.033 0.000 0.303 81 G C -1.745 172.501 174.900 -1.090 0.000 1.253 81 G CA -0.913 43.895 45.100 -0.487 0.000 0.974 81 G HN 0.525 nan 8.290 nan 0.000 0.483 82 N N -0.210 117.954 118.700 -0.893 0.000 2.479 82 N HA 0.418 5.178 4.740 0.033 0.000 0.261 82 N C -1.731 173.409 175.510 -0.616 0.000 0.979 82 N CA -0.469 52.152 53.050 -0.715 0.000 0.930 82 N CB 0.953 39.226 38.487 -0.357 0.000 1.172 82 N HN 0.321 nan 8.380 nan 0.000 0.499 83 Y N 0.169 120.388 120.300 -0.136 0.000 2.429 83 Y HA 0.456 5.026 4.550 0.033 0.000 0.342 83 Y C 0.319 176.091 175.900 -0.214 0.000 1.004 83 Y CA -1.145 56.805 58.100 -0.251 0.000 1.075 83 Y CB 1.649 39.840 38.460 -0.448 0.000 1.214 83 Y HN 0.223 nan 8.280 nan 0.000 0.455 84 S N 2.791 118.438 115.700 -0.088 0.000 2.433 84 S HA 0.487 4.977 4.470 0.033 0.000 0.310 84 S C -1.005 173.502 174.600 -0.155 0.000 1.097 84 S CA -0.733 57.440 58.200 -0.047 0.000 1.103 84 S CB -0.007 63.182 63.200 -0.018 0.000 0.992 84 S HN 0.386 nan 8.310 nan 0.000 0.469 85 F N 3.068 122.999 119.950 -0.032 0.000 2.434 85 F HA 0.257 4.803 4.527 0.033 0.000 0.358 85 F C 1.258 177.051 175.800 -0.012 0.000 1.136 85 F CA -0.408 57.544 58.000 -0.079 0.000 1.157 85 F CB 0.095 38.930 39.000 -0.275 0.000 1.167 85 F HN 0.528 nan 8.300 nan 0.000 0.539 86 L N 1.931 123.234 121.223 0.133 0.000 2.202 86 L HA 0.139 4.499 4.340 0.033 0.000 0.205 86 L C 0.791 177.757 176.870 0.160 0.000 1.083 86 L CA 0.585 55.494 54.840 0.115 0.000 0.790 86 L CB -0.105 41.995 42.059 0.067 0.000 0.942 86 L HN 0.622 nan 8.230 nan 0.000 0.452 87 E N -0.543 119.801 120.200 0.239 0.000 2.427 87 E HA 0.337 4.707 4.350 0.033 0.000 0.279 87 E C -1.542 175.242 176.600 0.308 0.000 1.120 87 E CA -0.635 55.907 56.400 0.236 0.000 0.869 87 E CB 1.303 31.084 29.700 0.135 0.000 1.393 87 E HN -0.115 nan 8.360 nan 0.000 0.443 88 A N 0.432 123.355 122.820 0.172 0.000 2.445 88 A HA 0.581 4.921 4.320 0.033 0.000 0.242 88 A C 0.618 178.213 177.584 0.018 0.000 1.075 88 A CA 0.700 52.737 52.037 -0.001 0.000 0.777 88 A CB 0.334 19.300 19.000 -0.056 0.000 1.013 88 A HN 0.700 nan 8.150 nan 0.000 0.493 89 G N 0.087 108.869 108.800 -0.031 0.000 3.022 89 G HA2 0.619 4.600 3.960 0.033 0.000 0.157 89 G HA3 0.619 4.600 3.960 0.033 0.000 0.157 89 G C -0.260 174.642 174.900 0.003 0.000 1.468 89 G CA 0.426 45.547 45.100 0.036 0.000 1.058 89 G HN 1.069 nan 8.290 nan 0.000 0.581 90 E N -2.532 117.684 120.200 0.026 0.000 2.403 90 E HA 0.310 4.680 4.350 0.033 0.000 0.280 90 E C -0.333 176.269 176.600 0.003 0.000 1.101 90 E CA -0.263 56.130 56.400 -0.012 0.000 0.856 90 E CB 0.500 30.176 29.700 -0.041 0.000 1.303 90 E HN 1.060 nan 8.360 nan 0.000 0.441 91 S N -0.261 115.408 115.700 -0.051 0.000 3.587 91 S HA -0.221 4.269 4.470 0.033 0.000 0.337 91 S C 1.096 175.545 174.600 -0.252 0.000 1.119 91 S CA 2.453 60.603 58.200 -0.083 0.000 0.976 91 S CB -1.796 61.394 63.200 -0.017 0.000 0.922 91 S HN 2.153 nan 8.310 nan 0.000 0.503 92 G N -1.232 107.412 108.800 -0.260 0.000 2.194 92 G HA2 -0.260 3.720 3.960 0.033 0.000 0.236 92 G HA3 -0.260 3.720 3.960 0.033 0.000 0.236 92 G C -0.097 174.502 174.900 -0.501 0.000 0.987 92 G CA 0.073 44.941 45.100 -0.386 0.000 0.635 92 G HN 0.795 nan 8.290 nan 0.000 0.520 93 F N 1.361 121.214 119.950 -0.162 0.000 2.404 93 F HA 0.671 5.218 4.527 0.033 0.000 0.358 93 F C 1.572 177.312 175.800 -0.100 0.000 1.120 93 F CA -0.083 57.846 58.000 -0.118 0.000 1.144 93 F CB 1.342 40.281 39.000 -0.103 0.000 1.133 93 F HN 0.124 nan 8.300 nan 0.000 0.495 94 A N 3.642 126.495 122.820 0.054 0.000 1.908 94 A HA -0.087 4.253 4.320 0.033 0.000 0.218 94 A C -0.111 177.229 177.584 -0.407 0.000 1.181 94 A CA 1.562 53.496 52.037 -0.172 0.000 0.627 94 A CB -0.519 18.426 19.000 -0.091 0.000 0.818 94 A HN 0.652 nan 8.150 nan 0.000 0.445 95 Y N -1.748 118.676 120.300 0.206 0.000 2.553 95 Y HA 0.447 5.017 4.550 0.033 0.000 0.347 95 Y C -0.657 175.329 175.900 0.143 0.000 1.019 95 Y CA -1.497 56.725 58.100 0.203 0.000 1.032 95 Y CB 1.264 39.938 38.460 0.358 0.000 1.284 95 Y HN 0.043 nan 8.280 nan 0.000 0.466 96 N N 3.197 122.063 118.700 0.276 0.000 2.438 96 N HA 0.529 5.290 4.740 0.033 0.000 0.282 96 N C -0.868 174.678 175.510 0.059 0.000 1.037 96 N CA -0.396 52.746 53.050 0.154 0.000 0.942 96 N CB 1.484 40.059 38.487 0.147 0.000 1.136 96 N HN 0.733 nan 8.380 nan 0.000 0.481 97 I N -1.906 118.608 120.570 -0.092 0.000 2.957 97 I HA 0.615 4.805 4.170 0.033 0.000 0.310 97 I C -0.172 175.835 176.117 -0.183 0.000 1.063 97 I CA -1.227 59.942 61.300 -0.218 0.000 1.033 97 I CB 2.455 40.190 38.000 -0.442 0.000 1.230 97 I HN 0.209 nan 8.210 nan 0.000 0.447 98 R N 3.188 123.596 120.500 -0.153 0.000 2.312 98 R HA 0.510 4.870 4.340 0.033 0.000 0.311 98 R C -1.348 174.888 176.300 -0.107 0.000 1.004 98 R CA -0.730 55.300 56.100 -0.118 0.000 0.902 98 R CB 1.473 31.731 30.300 -0.070 0.000 1.073 98 R HN 0.725 nan 8.270 nan 0.000 0.457 99 L N 5.632 126.793 121.223 -0.104 0.000 2.282 99 L HA 0.253 4.614 4.340 0.033 0.000 0.287 99 L C 0.113 176.988 176.870 0.009 0.000 1.075 99 L CA 0.081 54.909 54.840 -0.019 0.000 0.839 99 L CB 0.785 42.788 42.059 -0.092 0.000 1.219 99 L HN 0.720 nan 8.230 nan 0.000 0.434 100 N N 2.428 121.116 118.700 -0.020 0.000 2.250 100 N HA -0.008 4.752 4.740 0.033 0.000 0.181 100 N C -0.136 175.350 175.510 -0.040 0.000 1.017 100 N CA 0.596 53.619 53.050 -0.046 0.000 0.866 100 N CB 0.074 38.512 38.487 -0.082 0.000 0.985 100 N HN 0.658 nan 8.380 nan 0.000 0.429 101 D N -1.976 118.405 120.400 -0.031 0.000 2.728 101 D HA 0.255 4.915 4.640 0.033 0.000 0.249 101 D C -1.700 174.611 176.300 0.018 0.000 1.225 101 D CA -0.567 53.395 54.000 -0.064 0.000 0.748 101 D CB 0.713 41.437 40.800 -0.127 0.000 1.326 101 D HN 0.040 nan 8.370 nan 0.000 0.426 102 Y N -1.911 118.337 120.300 -0.087 0.000 2.677 102 Y HA 0.657 5.227 4.550 0.033 0.000 0.334 102 Y C -1.401 174.482 175.900 -0.028 0.000 1.196 102 Y CA -0.902 57.147 58.100 -0.084 0.000 1.059 102 Y CB 1.336 39.782 38.460 -0.022 0.000 1.315 102 Y HN 0.260 nan 8.280 nan 0.000 0.455 103 T N 2.165 116.809 114.554 0.150 0.000 2.893 103 T HA 0.609 4.979 4.350 0.033 0.000 0.291 103 T C -1.048 173.808 174.700 0.260 0.000 1.028 103 T CA -0.793 61.374 62.100 0.111 0.000 0.995 103 T CB 0.786 69.695 68.868 0.069 0.000 1.051 103 T HN 0.775 nan 8.240 nan 0.000 0.470 104 L N 3.598 124.935 121.223 0.189 0.000 2.416 104 L HA 0.431 4.791 4.340 0.033 0.000 0.272 104 L C -0.287 176.617 176.870 0.056 0.000 1.161 104 L CA -0.600 54.325 54.840 0.141 0.000 0.845 104 L CB 1.096 43.216 42.059 0.101 0.000 1.119 104 L HN 0.345 nan 8.230 nan 0.000 0.464 105 V N 4.742 124.662 119.914 0.010 0.000 2.347 105 V HA 0.298 4.438 4.120 0.033 0.000 0.280 105 V C -1.915 174.115 176.094 -0.106 0.000 1.021 105 V CA -1.729 60.531 62.300 -0.066 0.000 0.847 105 V CB 1.357 33.114 31.823 -0.110 0.000 0.990 105 V HN 0.628 nan 8.190 nan 0.000 0.444 106 P HA 0.143 nan 4.420 nan 0.000 0.268 106 P C -0.675 176.511 177.300 -0.190 0.000 1.205 106 P CA 0.089 63.119 63.100 -0.116 0.000 0.771 106 P CB 0.865 32.508 31.700 -0.094 0.000 0.858 107 V N 4.181 124.006 119.914 -0.149 0.000 2.417 107 V HA 0.295 4.436 4.120 0.033 0.000 0.291 107 V C 0.332 176.371 176.094 -0.091 0.000 1.024 107 V CA -0.321 61.891 62.300 -0.146 0.000 0.861 107 V CB 1.183 32.971 31.823 -0.058 0.000 0.985 107 V HN 0.509 nan 8.190 nan 0.000 0.436 108 Q N 3.071 122.804 119.800 -0.112 0.000 2.377 108 Q HA 0.540 4.900 4.340 0.033 0.000 0.271 108 Q C -0.904 175.184 176.000 0.146 0.000 1.077 108 Q CA -0.917 54.888 55.803 0.003 0.000 0.820 108 Q CB 3.090 31.819 28.738 -0.016 0.000 1.347 108 Q HN 0.613 nan 8.270 nan 0.000 0.444 109 K N 1.369 121.856 120.400 0.145 0.000 2.118 109 K HA 0.382 4.722 4.320 0.033 0.000 0.264 109 K C -0.127 176.578 176.600 0.175 0.000 1.000 109 K CA -0.465 55.913 56.287 0.151 0.000 0.929 109 K CB 0.951 33.511 32.500 0.100 0.000 1.021 109 K HN 0.450 nan 8.250 nan 0.000 0.463 110 I N 3.244 123.899 120.570 0.142 0.000 2.692 110 I HA 0.012 4.202 4.170 0.033 0.000 0.284 110 I C 0.560 176.713 176.117 0.059 0.000 1.159 110 I CA 0.120 61.462 61.300 0.069 0.000 1.423 110 I CB 0.156 38.192 38.000 0.060 0.000 1.380 110 I HN 0.518 nan 8.210 nan 0.000 0.580 111 I N 1.655 122.237 120.570 0.020 0.000 3.002 111 I HA 0.798 4.988 4.170 0.033 0.000 0.310 111 I C 0.076 176.199 176.117 0.010 0.000 1.087 111 I CA -0.911 60.404 61.300 0.025 0.000 1.017 111 I CB 1.908 39.920 38.000 0.021 0.000 1.226 111 I HN 0.489 nan 8.210 nan 0.000 0.443 112 G N 2.760 111.572 108.800 0.021 0.000 2.356 112 G HA2 0.538 4.518 3.960 0.033 0.000 0.298 112 G HA3 0.538 4.518 3.960 0.033 0.000 0.298 112 G C -1.192 173.707 174.900 -0.002 0.000 1.145 112 G CA -0.466 44.644 45.100 0.017 0.000 0.850 112 G HN 0.636 nan 8.290 nan 0.000 0.487 113 L N 2.091 123.305 121.223 -0.015 0.000 2.287 113 L HA 0.689 5.049 4.340 0.033 0.000 0.287 113 L C -0.424 176.431 176.870 -0.024 0.000 1.022 113 L CA -0.870 53.956 54.840 -0.024 0.000 0.814 113 L CB 1.194 43.231 42.059 -0.036 0.000 1.217 113 L HN 0.759 nan 8.230 nan 0.000 0.420 114 N N 3.125 121.812 118.700 -0.021 0.000 2.902 114 N HA 0.680 5.440 4.740 0.033 0.000 0.268 114 N C -2.549 172.947 175.510 -0.024 0.000 1.450 114 N CA -1.607 51.428 53.050 -0.024 0.000 0.819 114 N CB 0.496 38.973 38.487 -0.016 0.000 1.540 114 N HN 0.186 nan 8.380 nan 0.000 0.545 115 P HA -0.092 nan 4.420 nan 0.000 0.216 115 P C 0.062 177.351 177.300 -0.017 0.000 1.150 115 P CA 1.235 64.321 63.100 -0.023 0.000 0.837 115 P CB 0.115 31.801 31.700 -0.023 0.000 0.786 116 D N -0.977 119.414 120.400 -0.014 0.000 2.149 116 D HA -0.051 4.609 4.640 0.033 0.000 0.201 116 D C 0.916 177.209 176.300 -0.011 0.000 0.972 116 D CA 0.929 54.923 54.000 -0.011 0.000 0.835 116 D CB -0.393 40.403 40.800 -0.008 0.000 0.966 116 D HN 0.374 nan 8.370 nan 0.000 0.476 120 S N 0.457 116.143 115.700 -0.023 0.000 2.402 120 S HA -0.039 4.451 4.470 0.033 0.000 0.229 120 S C 2.036 176.616 174.600 -0.034 0.000 1.021 120 S CA 0.801 58.984 58.200 -0.027 0.000 0.974 120 S CB -0.436 62.751 63.200 -0.021 0.000 0.800 120 S HN 0.420 nan 8.310 nan 0.000 0.484 121 I N 1.787 122.339 120.570 -0.030 0.000 2.286 121 I HA 0.158 4.348 4.170 0.033 0.000 0.245 121 I C 1.681 177.774 176.117 -0.041 0.000 1.104 121 I CA 0.798 62.078 61.300 -0.033 0.000 1.397 121 I CB -1.130 36.853 38.000 -0.028 0.000 1.072 121 I HN 0.643 nan 8.210 nan 0.000 0.417 122 G N 1.218 109.997 108.800 -0.034 0.000 2.828 122 G HA2 -0.238 3.743 3.960 0.033 0.000 0.463 122 G HA3 -0.238 3.743 3.960 0.033 0.000 0.463 122 G C -0.765 174.127 174.900 -0.013 0.000 1.394 122 G CA -0.116 44.965 45.100 -0.031 0.000 0.862 122 G HN 0.432 nan 8.290 nan 0.000 0.540 126 V N 1.945 121.864 119.914 0.009 0.000 2.925 126 V HA 0.358 4.499 4.120 0.033 0.000 0.311 126 V C -1.359 174.702 176.094 -0.056 0.000 1.104 126 V CA -0.515 61.684 62.300 -0.170 0.000 0.954 126 V CB 2.130 33.766 31.823 -0.310 0.000 1.022 126 V HN 0.788 nan 8.190 nan 0.000 0.427 127 Q N 5.066 124.836 119.800 -0.050 0.000 2.360 127 Q HA 0.422 4.782 4.340 0.033 0.000 0.254 127 Q C -1.044 175.007 176.000 0.085 0.000 0.975 127 Q CA -0.658 55.162 55.803 0.029 0.000 0.912 127 Q CB 1.011 29.762 28.738 0.023 0.000 1.212 127 Q HN 0.652 nan 8.270 nan 0.000 0.452 128 I N 4.648 125.285 120.570 0.111 0.000 2.325 128 I HA 0.087 4.277 4.170 0.033 0.000 0.291 128 I C 0.897 177.114 176.117 0.166 0.000 1.019 128 I CA 0.199 61.588 61.300 0.147 0.000 1.302 128 I CB 1.170 39.244 38.000 0.124 0.000 1.401 128 I HN 0.696 nan 8.210 nan 0.000 0.485 129 K N 3.398 123.902 120.400 0.174 0.000 2.168 129 K HA 0.157 4.497 4.320 0.033 0.000 0.201 129 K C -0.002 176.729 176.600 0.218 0.000 1.049 129 K CA 0.520 56.909 56.287 0.170 0.000 0.974 129 K CB 0.548 33.134 32.500 0.143 0.000 0.792 129 K HN 0.621 nan 8.250 nan 0.000 0.463 133 P HA 0.343 nan 4.420 nan 0.000 0.282 133 P C -0.277 176.998 177.300 -0.042 0.000 1.249 133 P CA 0.074 63.022 63.100 -0.253 0.000 0.806 133 P CB 2.045 33.666 31.700 -0.131 0.000 0.984 134 S N 0.296 115.976 115.700 -0.033 0.000 2.801 134 S HA 0.280 4.770 4.470 0.033 0.000 0.312 134 S C 0.938 175.532 174.600 -0.010 0.000 1.112 134 S CA -0.318 57.930 58.200 0.080 0.000 0.943 134 S CB 0.425 63.724 63.200 0.165 0.000 1.269 134 S HN 0.315 nan 8.310 nan 0.000 0.558 135 D N 0.117 120.507 120.400 -0.016 0.000 2.149 135 D HA -0.078 4.582 4.640 0.033 0.000 0.198 135 D C 0.710 176.911 176.300 -0.165 0.000 0.990 135 D CA 1.613 55.553 54.000 -0.100 0.000 0.839 135 D CB -0.075 40.687 40.800 -0.063 0.000 0.948 135 D HN 0.524 nan 8.370 nan 0.000 0.460 136 D N -2.139 118.119 120.400 -0.236 0.000 2.454 136 D HA 0.062 4.722 4.640 0.033 0.000 0.214 136 D C -0.395 175.504 176.300 -0.668 0.000 1.088 136 D CA 0.188 53.869 54.000 -0.532 0.000 0.855 136 D CB 0.688 40.972 40.800 -0.859 0.000 1.025 136 D HN 0.246 nan 8.370 nan 0.000 0.502 137 Y N -0.147 120.127 120.300 -0.043 0.000 2.553 137 Y HA 0.433 5.003 4.550 0.033 0.000 0.347 137 Y C -0.627 175.201 175.900 -0.120 0.000 1.019 137 Y CA -1.241 56.821 58.100 -0.064 0.000 1.032 137 Y CB 1.624 40.015 38.460 -0.116 0.000 1.284 137 Y HN -0.304 nan 8.280 nan 0.000 0.466 138 L N 3.713 125.001 121.223 0.107 0.000 2.264 138 L HA 0.504 4.865 4.340 0.033 0.000 0.289 138 L C -0.956 175.841 176.870 -0.121 0.000 1.044 138 L CA -0.340 54.475 54.840 -0.042 0.000 0.807 138 L CB 0.335 42.410 42.059 0.027 0.000 1.192 138 L HN 0.556 nan 8.230 nan 0.000 0.425 139 N N 4.822 123.214 118.700 -0.512 0.000 2.419 139 N HA 0.465 5.225 4.740 0.033 0.000 0.277 139 N C -1.325 173.880 175.510 -0.509 0.000 1.006 139 N CA -0.341 52.249 53.050 -0.766 0.000 0.923 139 N CB 2.294 39.753 38.487 -1.713 0.000 1.140 139 N HN 0.341 nan 8.380 nan 0.000 0.488 140 V N 2.127 121.913 119.914 -0.214 0.000 2.577 140 V HA 0.408 4.548 4.120 0.033 0.000 0.303 140 V C 0.140 176.324 176.094 0.149 0.000 1.042 140 V CA -0.852 61.461 62.300 0.022 0.000 0.872 140 V CB 2.307 34.171 31.823 0.070 0.000 0.998 140 V HN 0.545 nan 8.190 nan 0.000 0.423 141 R N 4.156 124.796 120.500 0.235 0.000 2.338 141 R HA 0.757 5.117 4.340 0.033 0.000 0.317 141 R C -1.210 175.264 176.300 0.290 0.000 0.968 141 R CA -0.302 55.919 56.100 0.201 0.000 0.849 141 R CB 1.178 31.562 30.300 0.141 0.000 1.128 141 R HN 0.711 nan 8.270 nan 0.000 0.448 145 N N 1.103 119.943 118.700 0.234 0.000 2.513 145 N HA 0.386 5.146 4.740 0.033 0.000 0.268 145 N C -0.788 174.825 175.510 0.170 0.000 1.180 145 N CA -0.157 53.010 53.050 0.194 0.000 0.948 145 N CB 0.471 39.078 38.487 0.200 0.000 1.083 145 N HN 0.515 nan 8.380 nan 0.000 0.455 146 F N 3.642 123.616 119.950 0.040 0.000 2.607 146 F HA 0.139 4.687 4.527 0.034 0.000 0.374 146 F C -1.858 173.959 175.800 0.030 0.000 1.104 146 F CA -1.785 56.229 58.000 0.023 0.000 1.296 146 F CB 0.398 39.404 39.000 0.011 0.000 1.085 146 F HN 0.473 nan 8.300 nan 0.000 0.584 147 P HA 0.114 nan 4.420 nan 0.000 0.267 147 P C -1.279 175.955 177.300 -0.109 0.000 1.209 147 P CA 0.086 63.014 63.100 -0.285 0.000 0.763 147 P CB 0.651 32.129 31.700 -0.370 0.000 0.816 148 S N 2.647 118.349 115.700 0.003 0.000 2.605 148 S HA 0.309 4.799 4.470 0.033 0.000 0.142 148 S C -2.015 172.605 174.600 0.033 0.000 1.452 148 S CA -0.719 57.520 58.200 0.065 0.000 1.240 148 S CB 0.363 63.641 63.200 0.129 0.000 1.538 148 S HN 0.299 nan 8.310 nan 0.000 0.394 149 P HA 0.264 nan 4.420 nan 0.000 0.244 149 P C 0.643 177.917 177.300 -0.044 0.000 1.191 149 P CA 0.614 63.707 63.100 -0.012 0.000 0.829 149 P CB -0.055 31.643 31.700 -0.004 0.000 1.008 150 Q N 1.454 121.234 119.800 -0.034 0.000 2.330 150 Q HA 0.179 4.539 4.340 0.033 0.000 0.279 150 Q C 0.212 176.175 176.000 -0.061 0.000 1.024 150 Q CA -0.064 55.713 55.803 -0.044 0.000 0.900 150 Q CB -0.215 28.502 28.738 -0.035 0.000 1.221 150 Q HN 0.065 nan 8.270 nan 0.000 0.396 151 K N 3.303 123.664 120.400 -0.065 0.000 2.322 151 K HA 0.356 4.696 4.320 0.033 0.000 0.283 151 K C -2.531 174.047 176.600 -0.037 0.000 1.042 151 K CA -1.586 54.663 56.287 -0.063 0.000 0.958 151 K CB 0.968 33.433 32.500 -0.058 0.000 0.984 151 K HN 0.484 nan 8.250 nan 0.000 0.473 152 P HA 0.142 nan 4.420 nan 0.000 0.272 152 P C -0.778 176.536 177.300 0.024 0.000 1.230 152 P CA -0.229 62.853 63.100 -0.030 0.000 0.788 152 P CB 0.389 32.142 31.700 0.088 0.000 0.949 153 I N -1.256 119.284 120.570 -0.049 0.000 2.569 153 I HA 0.662 4.852 4.170 0.033 0.000 0.296 153 I C -1.183 174.991 176.117 0.095 0.000 1.028 153 I CA -1.247 60.073 61.300 0.033 0.000 1.082 153 I CB 1.971 39.968 38.000 -0.006 0.000 1.264 153 I HN 0.029 nan 8.210 nan 0.000 0.429 154 L N 5.204 126.516 121.223 0.148 0.000 2.342 154 L HA 0.561 4.921 4.340 0.033 0.000 0.276 154 L C -1.145 175.827 176.870 0.170 0.000 0.997 154 L CA 0.091 54.996 54.840 0.108 0.000 0.838 154 L CB 1.154 43.110 42.059 -0.171 0.000 1.224 154 L HN 0.732 nan 8.230 nan 0.000 0.416 155 N N 3.451 122.188 118.700 0.060 0.000 2.384 155 N HA 0.697 5.457 4.740 0.033 0.000 0.301 155 N C -1.666 173.659 175.510 -0.309 0.000 1.133 155 N CA -0.694 52.358 53.050 0.004 0.000 0.853 155 N CB 1.926 40.407 38.487 -0.009 0.000 1.241 155 N HN 0.460 nan 8.380 nan 0.000 0.502 156 L N 2.471 123.383 121.223 -0.519 0.000 2.319 156 L HA 0.633 4.993 4.340 0.033 0.000 0.281 156 L C -1.025 175.657 176.870 -0.312 0.000 1.005 156 L CA -0.777 53.675 54.840 -0.647 0.000 0.828 156 L CB 0.988 42.377 42.059 -1.115 0.000 1.227 156 L HN 0.403 nan 8.230 nan 0.000 0.415 157 V N 3.241 123.013 119.914 -0.237 0.000 2.864 157 V HA 0.727 4.867 4.120 0.033 0.000 0.314 157 V C -0.751 175.249 176.094 -0.157 0.000 1.073 157 V CA -0.790 61.421 62.300 -0.148 0.000 0.956 157 V CB 1.999 33.762 31.823 -0.100 0.000 1.023 157 V HN 0.385 nan 8.190 nan 0.000 0.435 158 V N 3.559 123.405 119.914 -0.113 0.000 2.406 158 V HA 0.360 4.500 4.120 0.033 0.000 0.272 158 V C 0.370 176.442 176.094 -0.037 0.000 1.043 158 V CA -0.335 61.918 62.300 -0.079 0.000 0.915 158 V CB 0.948 32.772 31.823 0.002 0.000 0.988 158 V HN 0.970 nan 8.190 nan 0.000 0.466 159 N N 4.946 123.622 118.700 -0.040 0.000 2.402 159 N HA 0.143 4.903 4.740 0.033 0.000 0.252 159 N C 0.095 175.568 175.510 -0.062 0.000 1.118 159 N CA 0.027 53.048 53.050 -0.048 0.000 0.945 159 N CB 0.577 39.034 38.487 -0.050 0.000 1.147 159 N HN 0.746 nan 8.380 nan 0.000 0.495 163 P HA 0.199 nan 4.420 nan 0.000 0.270 163 P C -1.088 176.011 177.300 -0.336 0.000 1.223 163 P CA 0.181 63.049 63.100 -0.388 0.000 0.785 163 P CB 0.204 31.788 31.700 -0.193 0.000 0.923 164 W N 0.492 121.775 121.300 -0.028 0.000 2.391 164 W HA 0.130 4.796 4.660 0.010 0.000 0.339 164 W C 1.083 177.564 176.519 -0.064 0.000 1.252 164 W CA -0.508 56.820 57.345 -0.028 0.000 1.304 164 W CB -0.565 28.894 29.460 -0.003 0.000 1.179 164 W HN 0.303 nan 8.180 nan 0.000 0.567 165 T N -0.715 113.936 114.554 0.160 0.000 2.927 165 T HA 0.767 5.137 4.350 0.033 0.000 0.281 165 T C 0.064 174.854 174.700 0.150 0.000 0.998 165 T CA -0.674 61.461 62.100 0.058 0.000 1.019 165 T CB 1.749 70.530 68.868 -0.145 0.000 1.061 165 T HN 0.532 nan 8.240 nan 0.000 0.518 166 K N 0.544 121.016 120.400 0.119 0.000 3.165 166 K HA 0.319 4.659 4.320 0.033 0.000 0.206 166 K C 0.323 176.997 176.600 0.123 0.000 1.123 166 K CA -0.021 56.332 56.287 0.111 0.000 0.978 166 K CB -0.484 32.061 32.500 0.076 0.000 0.749 166 K HN 0.851 nan 8.250 nan 0.000 0.454 167 D N -1.565 118.943 120.400 0.180 0.000 2.349 167 D HA 0.159 4.819 4.640 0.033 0.000 0.214 167 D C 1.178 177.650 176.300 0.286 0.000 1.063 167 D CA 0.662 54.786 54.000 0.208 0.000 0.847 167 D CB 0.218 41.139 40.800 0.202 0.000 0.933 167 D HN 0.774 nan 8.370 nan 0.000 0.513 168 G N -0.480 108.462 108.800 0.236 0.000 2.179 168 G HA2 -0.300 3.680 3.960 0.033 0.000 0.260 168 G HA3 -0.300 3.680 3.960 0.033 0.000 0.260 168 G C -0.263 174.709 174.900 0.120 0.000 0.977 168 G CA 0.252 45.447 45.100 0.158 0.000 0.641 168 G HN 0.371 nan 8.290 nan 0.000 0.533 169 Y N 0.990 121.336 120.300 0.078 0.000 2.376 169 Y HA 0.672 5.241 4.550 0.031 0.000 0.325 169 Y C 0.849 176.771 175.900 0.037 0.000 1.199 169 Y CA -0.356 57.722 58.100 -0.037 0.000 1.206 169 Y CB 1.524 39.866 38.460 -0.197 0.000 1.229 169 Y HN 0.431 nan 8.280 nan 0.000 0.480 170 A N 2.979 125.865 122.820 0.111 0.000 2.388 170 A HA 0.302 4.642 4.320 0.033 0.000 0.257 170 A C -0.772 176.805 177.584 -0.012 0.000 1.095 170 A CA -0.318 51.846 52.037 0.212 0.000 0.791 170 A CB -0.081 19.091 19.000 0.287 0.000 1.029 170 A HN 0.811 nan 8.150 nan 0.000 0.489 171 H N 2.521 121.659 119.070 0.115 0.000 2.708 171 H HA 0.513 5.089 4.556 0.033 0.000 0.320 171 H C -0.962 174.321 175.328 -0.075 0.000 0.991 171 H CA -0.187 55.884 56.048 0.039 0.000 1.243 171 H CB 1.055 30.852 29.762 0.057 0.000 1.446 171 H HN 0.523 nan 8.280 nan 0.000 0.502 172 L N 2.044 123.240 121.223 -0.045 0.000 2.309 172 L HA 0.492 4.852 4.340 0.033 0.000 0.261 172 L C -0.134 176.683 176.870 -0.088 0.000 1.021 172 L CA -0.894 53.861 54.840 -0.142 0.000 0.823 172 L CB 2.570 44.483 42.059 -0.243 0.000 1.366 172 L HN 0.500 nan 8.230 nan 0.000 0.423 173 E N 1.526 121.652 120.200 -0.124 0.000 2.293 173 E HA 0.484 4.854 4.350 0.033 0.000 0.270 173 E C -1.411 175.092 176.600 -0.162 0.000 0.879 173 E CA -0.753 55.588 56.400 -0.099 0.000 0.756 173 E CB 3.144 32.806 29.700 -0.063 0.000 1.208 173 E HN 0.353 nan 8.360 nan 0.000 0.428 174 L N 2.947 124.079 121.223 -0.151 0.000 2.292 174 L HA 0.394 4.754 4.340 0.033 0.000 0.284 174 L C -0.218 176.593 176.870 -0.098 0.000 1.065 174 L CA -0.567 54.158 54.840 -0.192 0.000 0.806 174 L CB 0.469 42.413 42.059 -0.191 0.000 1.175 174 L HN 0.295 nan 8.230 nan 0.000 0.431 175 R N 3.787 124.235 120.500 -0.086 0.000 2.451 175 R HA 0.305 4.665 4.340 0.033 0.000 0.307 175 R C -1.250 175.082 176.300 0.052 0.000 0.965 175 R CA -0.743 55.350 56.100 -0.013 0.000 0.865 175 R CB 1.790 32.070 30.300 -0.034 0.000 1.174 175 R HN 0.354 nan 8.270 nan 0.000 0.455 176 Y N 2.441 122.713 120.300 -0.047 0.000 2.342 176 Y HA 0.447 5.017 4.550 0.033 0.000 0.334 176 Y C -0.602 175.301 175.900 0.006 0.000 1.067 176 Y CA -0.908 57.180 58.100 -0.020 0.000 1.128 176 Y CB 1.320 39.782 38.460 0.004 0.000 1.200 176 Y HN 0.439 nan 8.280 nan 0.000 0.464 177 N N 4.204 122.523 118.700 -0.635 0.000 2.480 177 N HA 0.097 4.857 4.740 0.033 0.000 0.289 177 N C -0.266 174.773 175.510 -0.784 0.000 1.073 177 N CA -0.489 52.238 53.050 -0.538 0.000 0.885 177 N CB 0.799 39.145 38.487 -0.235 0.000 1.421 177 N HN 0.859 nan 8.380 nan 0.000 0.503 178 N N 2.855 121.150 118.700 -0.675 0.000 2.494 178 N HA -0.052 4.708 4.740 0.033 0.000 0.182 178 N C -0.462 174.942 175.510 -0.177 0.000 1.076 178 N CA 0.432 53.248 53.050 -0.389 0.000 0.908 178 N CB -0.308 38.124 38.487 -0.091 0.000 0.967 178 N HN 0.485 nan 8.380 nan 0.000 0.449 179 N N -0.018 118.584 118.700 -0.164 0.000 2.740 179 N HA -0.155 4.605 4.740 0.033 0.000 0.248 179 N C 0.851 176.330 175.510 -0.053 0.000 1.062 179 N CA 1.276 54.270 53.050 -0.093 0.000 0.704 179 N CB -1.539 36.897 38.487 -0.084 0.000 0.968 179 N HN 0.768 nan 8.380 nan 0.000 0.547 180 G N -2.226 106.551 108.800 -0.040 0.000 2.234 180 G HA2 -0.332 3.648 3.960 0.033 0.000 0.260 180 G HA3 -0.332 3.648 3.960 0.033 0.000 0.260 180 G C 0.135 175.039 174.900 0.006 0.000 0.987 180 G CA 0.497 45.590 45.100 -0.013 0.000 0.625 180 G HN 0.551 nan 8.290 nan 0.000 0.532 181 S N 0.808 116.512 115.700 0.007 0.000 2.455 181 S HA 0.428 4.918 4.470 0.033 0.000 0.278 181 S C 0.991 175.633 174.600 0.070 0.000 1.216 181 S CA 0.093 58.317 58.200 0.040 0.000 1.055 181 S CB 1.260 64.483 63.200 0.038 0.000 0.939 181 S HN 0.522 nan 8.310 nan 0.000 0.494 182 Q N 1.791 121.635 119.800 0.074 0.000 2.219 182 Q HA 0.189 4.549 4.340 0.033 0.000 0.209 182 Q C 1.199 177.255 176.000 0.093 0.000 0.854 182 Q CA -0.433 55.418 55.803 0.081 0.000 0.960 182 Q CB 0.594 29.367 28.738 0.059 0.000 1.116 182 Q HN 0.781 nan 8.270 nan 0.000 0.500 183 G N 2.001 110.872 108.800 0.118 0.000 2.690 183 G HA2 -0.028 3.952 3.960 0.033 0.000 0.239 183 G HA3 -0.028 3.952 3.960 0.033 0.000 0.239 183 G C -0.020 174.957 174.900 0.128 0.000 1.233 183 G CA -0.533 44.652 45.100 0.142 0.000 0.847 183 G HN 0.369 nan 8.290 nan 0.000 0.588 184 R N -0.093 120.462 120.500 0.092 0.000 2.697 184 R HA 0.102 4.462 4.340 0.033 0.000 0.265 184 R C -0.289 176.065 176.300 0.091 0.000 1.009 184 R CA -0.315 55.821 56.100 0.059 0.000 1.099 184 R CB 0.232 30.533 30.300 0.001 0.000 0.965 184 R HN 0.276 nan 8.270 nan 0.000 0.428 185 L N 3.215 124.474 121.223 0.061 0.000 2.367 185 L HA 0.246 4.606 4.340 0.033 0.000 0.275 185 L C 0.194 177.084 176.870 0.033 0.000 1.129 185 L CA -0.518 54.353 54.840 0.051 0.000 0.839 185 L CB 1.218 43.293 42.059 0.027 0.000 1.133 185 L HN 0.624 nan 8.230 nan 0.000 0.453 186 V N 1.749 121.678 119.914 0.025 0.000 2.962 186 V HA 0.681 4.821 4.120 0.033 0.000 0.313 186 V C -2.591 173.442 176.094 -0.100 0.000 1.099 186 V CA -2.326 59.972 62.300 -0.003 0.000 0.971 186 V CB 1.757 33.623 31.823 0.072 0.000 1.028 186 V HN 0.506 nan 8.190 nan 0.000 0.430 187 P HA 0.509 nan 4.420 nan 0.000 0.271 187 P C -0.030 177.094 177.300 -0.293 0.000 1.216 187 P CA 0.569 63.554 63.100 -0.192 0.000 0.776 187 P CB 1.300 32.939 31.700 -0.103 0.000 0.881 191 S N 5.002 120.377 115.700 -0.541 0.000 2.552 191 S HA 0.771 5.261 4.470 0.033 0.000 0.314 191 S C -1.067 173.288 174.600 -0.408 0.000 1.099 191 S CA -0.239 57.672 58.200 -0.481 0.000 1.070 191 S CB 1.076 63.886 63.200 -0.651 0.000 0.998 191 S HN 0.529 nan 8.310 nan 0.000 0.474 192 F N 2.473 122.420 119.950 -0.005 0.000 2.410 192 F HA 0.375 4.923 4.527 0.035 0.000 0.349 192 F C 0.891 176.795 175.800 0.174 0.000 1.117 192 F CA -0.847 57.186 58.000 0.055 0.000 1.104 192 F CB 0.809 39.800 39.000 -0.016 0.000 1.122 192 F HN 0.259 nan 8.300 nan 0.000 0.483 193 K N 4.332 124.933 120.400 0.336 0.000 2.402 193 K HA 0.133 4.473 4.320 0.033 0.000 0.285 193 K C 0.795 177.472 176.600 0.128 0.000 1.054 193 K CA -0.024 56.369 56.287 0.177 0.000 1.001 193 K CB 0.662 33.236 32.500 0.123 0.000 0.946 193 K HN 0.749 nan 8.250 nan 0.000 0.473 194 L N 2.444 123.702 121.223 0.059 0.000 2.179 194 L HA -0.180 4.180 4.340 0.033 0.000 0.208 194 L C 0.657 177.619 176.870 0.152 0.000 1.096 194 L CA 0.628 55.541 54.840 0.122 0.000 0.779 194 L CB -0.310 41.804 42.059 0.091 0.000 0.922 194 L HN 0.834 nan 8.230 nan 0.000 0.443 195 D N -0.046 120.380 120.400 0.043 0.000 3.927 195 D HA -0.326 4.334 4.640 0.033 0.000 0.142 195 D C 0.916 177.207 176.300 -0.014 0.000 0.830 195 D CA 2.082 56.090 54.000 0.014 0.000 1.091 195 D CB -0.790 40.036 40.800 0.045 0.000 0.495 195 D HN 0.177 nan 8.370 nan 0.000 0.489 196 D N -0.590 119.761 120.400 -0.082 0.000 2.350 196 D HA -0.058 4.602 4.640 0.033 0.000 0.216 196 D C 1.444 177.575 176.300 -0.281 0.000 0.968 196 D CA 0.745 54.604 54.000 -0.235 0.000 0.894 196 D CB -0.295 40.267 40.800 -0.398 0.000 0.909 196 D HN 0.450 nan 8.370 nan 0.000 0.520 197 Y N 0.162 120.497 120.300 0.058 0.000 2.493 197 Y HA 0.164 4.728 4.550 0.024 0.000 0.275 197 Y C 1.210 177.213 175.900 0.171 0.000 1.183 197 Y CA -0.468 57.696 58.100 0.107 0.000 1.258 197 Y CB -0.162 38.353 38.460 0.092 0.000 1.108 197 Y HN -0.170 nan 8.280 nan 0.000 0.521 198 S N 0.187 115.983 115.700 0.160 0.000 2.669 198 S HA 0.251 4.741 4.470 0.033 0.000 0.270 198 S C -1.813 172.705 174.600 -0.137 0.000 1.225 198 S CA -1.405 56.813 58.200 0.030 0.000 0.991 198 S CB 1.524 64.681 63.200 -0.072 0.000 0.987 198 S HN -0.081 nan 8.310 nan 0.000 0.552 199 P HA 0.029 nan 4.420 nan 0.000 0.234 199 P C 0.750 177.866 177.300 -0.306 0.000 1.167 199 P CA 0.683 63.280 63.100 -0.838 0.000 0.763 199 P CB -0.035 31.046 31.700 -1.033 0.000 0.835 200 E N -0.585 119.499 120.200 -0.193 0.000 2.418 200 E HA -0.060 4.310 4.350 0.033 0.000 0.197 200 E C 0.659 177.216 176.600 -0.071 0.000 1.026 200 E CA 0.363 56.697 56.400 -0.110 0.000 0.862 200 E CB -0.540 29.103 29.700 -0.094 0.000 0.799 200 E HN 0.234 nan 8.360 nan 0.000 0.518 201 N N 1.604 120.273 118.700 -0.053 0.000 2.415 201 N HA -0.037 4.723 4.740 0.033 0.000 0.250 201 N C 0.815 176.328 175.510 0.005 0.000 1.127 201 N CA 0.095 53.133 53.050 -0.021 0.000 0.945 201 N CB 0.718 39.201 38.487 -0.007 0.000 1.196 201 N HN -0.120 nan 8.380 nan 0.000 0.499 202 S N 2.404 118.098 115.700 -0.010 0.000 2.547 202 S HA -0.018 4.472 4.470 0.033 0.000 0.235 202 S C 0.833 175.439 174.600 0.010 0.000 0.980 202 S CA 0.638 58.838 58.200 0.000 0.000 0.941 202 S CB -0.010 63.184 63.200 -0.010 0.000 0.763 202 S HN 0.581 nan 8.310 nan 0.000 0.532 203 E N 0.520 120.725 120.200 0.008 0.000 2.479 203 E HA 0.242 4.612 4.350 0.033 0.000 0.193 203 E C -0.054 176.554 176.600 0.014 0.000 1.049 203 E CA 0.003 56.406 56.400 0.006 0.000 0.870 203 E CB 0.141 29.836 29.700 -0.008 0.000 0.944 203 E HN 0.586 nan 8.360 nan 0.000 0.492 204 L N 0.925 122.174 121.223 0.044 0.000 2.292 204 L HA 0.126 4.486 4.340 0.033 0.000 0.284 204 L C 1.348 178.187 176.870 -0.051 0.000 1.065 204 L CA -0.335 54.516 54.840 0.017 0.000 0.806 204 L CB 1.453 43.589 42.059 0.128 0.000 1.175 204 L HN -0.265 nan 8.230 nan 0.000 0.431 205 K N 1.648 121.875 120.400 -0.290 0.000 2.418 205 K HA 0.336 4.676 4.320 0.033 0.000 0.195 205 K C 0.535 176.622 176.600 -0.854 0.000 1.035 205 K CA 0.473 56.493 56.287 -0.446 0.000 1.003 205 K CB 0.399 32.637 32.500 -0.436 0.000 0.793 205 K HN 1.024 nan 8.250 nan 0.000 0.494 206 G N -0.644 107.450 108.800 -1.177 0.000 2.327 206 G HA2 0.339 4.319 3.960 0.033 0.000 0.291 206 G HA3 0.339 4.319 3.960 0.033 0.000 0.291 206 G C -1.890 172.446 174.900 -0.940 0.000 1.290 206 G CA -0.615 43.676 45.100 -1.348 0.000 0.857 206 G HN 0.179 nan 8.290 nan 0.000 0.520 207 I N -0.284 120.040 120.570 -0.409 0.000 2.647 207 I HA 0.698 4.888 4.170 0.033 0.000 0.295 207 I C -1.066 175.129 176.117 0.131 0.000 1.078 207 I CA -1.083 60.180 61.300 -0.061 0.000 1.048 207 I CB 1.979 39.987 38.000 0.013 0.000 1.239 207 I HN 0.487 nan 8.210 nan 0.000 0.421 208 K N 6.284 126.679 120.400 -0.008 0.000 2.345 208 K HA 0.634 4.974 4.320 0.033 0.000 0.255 208 K C -1.564 175.037 176.600 0.000 0.000 0.934 208 K CA -0.752 55.502 56.287 -0.055 0.000 0.801 208 K CB 2.674 35.013 32.500 -0.269 0.000 1.137 208 K HN 0.335 nan 8.250 nan 0.000 0.424 209 V N 4.598 124.561 119.914 0.082 0.000 2.409 209 V HA 0.294 4.434 4.120 0.033 0.000 0.290 209 V C -0.336 175.820 176.094 0.104 0.000 1.017 209 V CA -0.887 61.457 62.300 0.075 0.000 0.841 209 V CB 1.228 33.105 31.823 0.090 0.000 1.003 209 V HN 0.655 nan 8.190 nan 0.000 0.426 210 L N 5.236 126.491 121.223 0.054 0.000 2.331 210 L HA 0.554 4.914 4.340 0.033 0.000 0.278 210 L C -0.375 176.529 176.870 0.057 0.000 1.106 210 L CA -0.110 54.769 54.840 0.064 0.000 0.824 210 L CB 1.448 43.528 42.059 0.035 0.000 1.142 210 L HN 0.391 nan 8.230 nan 0.000 0.443 211 V N 2.551 122.529 119.914 0.107 0.000 2.735 211 V HA 0.309 4.449 4.120 0.033 0.000 0.310 211 V C -0.372 175.774 176.094 0.086 0.000 1.061 211 V CA -0.840 61.517 62.300 0.096 0.000 0.913 211 V CB 2.172 34.109 31.823 0.190 0.000 1.005 211 V HN 0.648 nan 8.190 nan 0.000 0.428 212 N N 5.495 124.233 118.700 0.064 0.000 2.589 212 N HA 0.414 5.174 4.740 0.033 0.000 0.232 212 N C -2.655 172.896 175.510 0.068 0.000 1.015 212 N CA -1.822 51.265 53.050 0.062 0.000 0.931 212 N CB 1.338 39.860 38.487 0.057 0.000 1.150 212 N HN 0.349 nan 8.380 nan 0.000 0.512 213 P HA 0.042 nan 4.420 nan 0.000 0.281 213 P C 1.293 178.626 177.300 0.054 0.000 1.249 213 P CA -0.525 62.618 63.100 0.071 0.000 0.810 213 P CB 1.305 33.053 31.700 0.080 0.000 1.008 214 V N -0.767 119.176 119.914 0.048 0.000 2.332 214 V HA -0.118 4.022 4.120 0.033 0.000 0.248 214 V C 0.934 177.051 176.094 0.039 0.000 1.055 214 V CA 2.034 64.361 62.300 0.044 0.000 1.038 214 V CB -1.120 30.726 31.823 0.038 0.000 0.651 214 V HN 0.373 nan 8.190 nan 0.000 0.450 215 D N 0.438 120.860 120.400 0.036 0.000 2.559 215 D HA 0.497 5.157 4.640 0.033 0.000 0.234 215 D C 0.458 176.772 176.300 0.023 0.000 1.226 215 D CA 0.925 54.942 54.000 0.028 0.000 0.830 215 D CB 0.790 41.606 40.800 0.027 0.000 1.028 215 D HN 0.708 nan 8.370 nan 0.000 0.492 216 G N -0.438 108.377 108.800 0.025 0.000 2.772 216 G HA2 0.359 4.339 3.960 0.033 0.000 0.284 216 G HA3 0.359 4.339 3.960 0.033 0.000 0.284 216 G C -1.068 173.843 174.900 0.019 0.000 1.217 216 G CA -0.450 44.661 45.100 0.017 0.000 0.831 216 G HN -0.108 nan 8.290 nan 0.000 0.523 217 E N 0.146 120.354 120.200 0.013 0.000 2.320 217 E HA 0.432 4.802 4.350 0.033 0.000 0.264 217 E C -0.803 175.807 176.600 0.015 0.000 0.923 217 E CA -0.938 55.469 56.400 0.012 0.000 0.796 217 E CB 2.334 32.035 29.700 0.002 0.000 1.262 217 E HN 0.513 nan 8.360 nan 0.000 0.428 218 E N 1.896 122.106 120.200 0.018 0.000 2.608 218 E HA -0.078 4.293 4.350 0.033 0.000 0.259 218 E C -0.584 176.025 176.600 0.014 0.000 0.951 218 E CA 0.633 57.048 56.400 0.024 0.000 0.945 218 E CB 0.251 29.962 29.700 0.018 0.000 0.916 218 E HN 0.428 nan 8.360 nan 0.000 0.477 219 K N 1.392 121.808 120.400 0.028 0.000 2.495 219 K HA 0.561 4.901 4.320 0.033 0.000 0.268 219 K C -1.193 175.421 176.600 0.024 0.000 1.008 219 K CA -0.995 55.288 56.287 -0.007 0.000 0.882 219 K CB 1.532 33.996 32.500 -0.060 0.000 1.443 219 K HN 0.284 nan 8.250 nan 0.000 0.447 220 T N 1.925 116.458 114.554 -0.036 0.000 2.772 220 T HA 0.288 4.658 4.350 0.033 0.000 0.288 220 T C -1.173 173.479 174.700 -0.081 0.000 0.994 220 T CA -0.421 61.676 62.100 -0.005 0.000 0.951 220 T CB -0.086 68.758 68.868 -0.039 0.000 0.933 220 T HN 0.312 nan 8.240 nan 0.000 0.447 221 Y N 2.988 123.226 120.300 -0.102 0.000 2.402 221 Y HA 0.409 4.979 4.550 0.033 0.000 0.333 221 Y C 0.638 176.328 175.900 -0.350 0.000 1.076 221 Y CA -0.794 57.167 58.100 -0.231 0.000 1.299 221 Y CB 0.260 38.663 38.460 -0.094 0.000 1.197 221 Y HN 0.474 nan 8.280 nan 0.000 0.517 222 I N 4.717 125.037 120.570 -0.417 0.000 2.433 222 I HA 0.362 4.552 4.170 0.033 0.000 0.292 222 I C -1.235 174.555 176.117 -0.545 0.000 1.001 222 I CA -0.720 60.385 61.300 -0.326 0.000 1.119 222 I CB 1.238 39.104 38.000 -0.224 0.000 1.289 222 I HN 0.335 nan 8.210 nan 0.000 0.438 223 F N 3.513 123.551 119.950 0.146 0.000 2.539 223 F HA 0.320 4.866 4.527 0.032 0.000 0.328 223 F C 0.558 176.412 175.800 0.089 0.000 1.148 223 F CA -0.789 57.301 58.000 0.150 0.000 0.940 223 F CB 1.927 41.038 39.000 0.185 0.000 1.194 223 F HN 0.396 nan 8.300 nan 0.000 0.438 224 S N 1.997 117.854 115.700 0.262 0.000 2.592 224 S HA 0.504 4.994 4.470 0.033 0.000 0.271 224 S C -1.019 173.719 174.600 0.230 0.000 1.326 224 S CA -0.473 57.809 58.200 0.136 0.000 1.024 224 S CB 0.731 64.026 63.200 0.158 0.000 0.921 224 S HN 0.368 nan 8.310 nan 0.000 0.527 225 Y N 1.554 121.851 120.300 -0.005 0.000 2.420 225 Y HA 0.575 5.144 4.550 0.032 0.000 0.334 225 Y C -1.747 174.150 175.900 -0.004 0.000 1.094 225 Y CA -2.889 55.212 58.100 0.001 0.000 1.126 225 Y CB 0.311 38.746 38.460 -0.040 0.000 1.217 225 Y HN 0.578 nan 8.280 nan 0.000 0.462 226 P HA 0.271 nan 4.420 nan 0.000 0.274 226 P C -0.949 176.434 177.300 0.139 0.000 1.246 226 P CA -0.418 62.750 63.100 0.114 0.000 0.795 226 P CB 1.257 32.989 31.700 0.054 0.000 1.006 227 L N 1.408 122.678 121.223 0.078 0.000 2.281 227 L HA 0.190 4.550 4.340 0.033 0.000 0.285 227 L C 1.783 178.706 176.870 0.088 0.000 1.074 227 L CA -0.259 54.648 54.840 0.112 0.000 0.817 227 L CB 0.647 42.757 42.059 0.086 0.000 1.168 227 L HN 0.516 nan 8.230 nan 0.000 0.434 228 T N -2.117 112.498 114.554 0.102 0.000 3.081 228 T HA 0.142 4.512 4.350 0.033 0.000 0.255 228 T C 1.346 176.091 174.700 0.075 0.000 1.113 228 T CA 0.479 62.625 62.100 0.078 0.000 1.082 228 T CB 0.408 69.321 68.868 0.075 0.000 0.939 228 T HN 0.938 nan 8.240 nan 0.000 0.506 229 G N 1.371 110.227 108.800 0.093 0.000 2.194 229 G HA2 -0.261 3.719 3.960 0.033 0.000 0.236 229 G HA3 -0.261 3.719 3.960 0.033 0.000 0.236 229 G C 0.665 175.603 174.900 0.064 0.000 0.987 229 G CA 0.277 45.427 45.100 0.084 0.000 0.635 229 G HN 0.552 nan 8.290 nan 0.000 0.520 230 E N 0.336 120.581 120.200 0.075 0.000 2.347 230 E HA 0.018 4.388 4.350 0.033 0.000 0.196 230 E C 1.330 177.973 176.600 0.072 0.000 1.008 230 E CA 0.833 57.269 56.400 0.060 0.000 0.852 230 E CB -0.023 29.718 29.700 0.069 0.000 0.783 230 E HN 0.467 nan 8.360 nan 0.000 0.505 231 D N 0.175 120.650 120.400 0.125 0.000 2.347 231 D HA -0.032 4.628 4.640 0.033 0.000 0.213 231 D C 0.141 176.446 176.300 0.009 0.000 0.985 231 D CA 0.326 54.431 54.000 0.175 0.000 0.879 231 D CB 0.263 41.250 40.800 0.311 0.000 0.919 231 D HN -0.047 nan 8.370 nan 0.000 0.526 232 V N 3.908 123.748 119.914 -0.123 0.000 2.439 232 V HA 0.116 4.256 4.120 0.033 0.000 0.271 232 V C -1.820 173.961 176.094 -0.522 0.000 1.040 232 V CA -1.251 60.759 62.300 -0.485 0.000 1.002 232 V CB 0.456 32.145 31.823 -0.224 0.000 1.000 232 V HN 0.008 nan 8.190 nan 0.000 0.477 233 P HA 0.254 nan 4.420 nan 0.000 0.272 233 P C 0.214 177.004 177.300 -0.851 0.000 1.223 233 P CA 0.005 62.647 63.100 -0.764 0.000 0.784 233 P CB 0.610 31.760 31.700 -0.917 0.000 0.923 234 G N 1.006 109.432 108.800 -0.624 0.000 2.415 234 G HA2 0.526 4.506 3.960 0.033 0.000 0.269 234 G HA3 0.526 4.506 3.960 0.033 0.000 0.269 234 G C -1.213 173.318 174.900 -0.615 0.000 1.209 234 G CA -0.196 44.627 45.100 -0.462 0.000 0.835 234 G HN 0.263 nan 8.290 nan 0.000 0.534 235 F N 0.322 120.277 119.950 0.009 0.000 2.603 235 F HA 0.481 5.027 4.527 0.033 0.000 0.317 235 F C 0.185 175.995 175.800 0.017 0.000 1.066 235 F CA -1.040 56.997 58.000 0.061 0.000 0.941 235 F CB 2.506 41.618 39.000 0.186 0.000 1.291 235 F HN 0.619 nan 8.300 nan 0.000 0.472 236 N N 0.036 118.881 118.700 0.242 0.000 2.545 236 N HA 0.577 5.337 4.740 0.033 0.000 0.289 236 N C -2.733 172.813 175.510 0.060 0.000 1.279 236 N CA -2.255 50.856 53.050 0.102 0.000 0.824 236 N CB 0.742 39.270 38.487 0.067 0.000 1.395 236 N HN 0.049 nan 8.380 nan 0.000 0.526 237 P HA -0.089 nan 4.420 nan 0.000 0.218 237 P C 1.397 178.693 177.300 -0.007 0.000 1.148 237 P CA 0.610 63.686 63.100 -0.040 0.000 0.822 237 P CB 0.181 31.853 31.700 -0.046 0.000 0.784 238 L N -0.010 121.228 121.223 0.025 0.000 2.043 238 L HA -0.217 4.143 4.340 0.033 0.000 0.212 238 L C 1.780 178.691 176.870 0.068 0.000 1.075 238 L CA 1.969 56.831 54.840 0.037 0.000 0.752 238 L CB -1.144 40.941 42.059 0.043 0.000 0.891 238 L HN -0.057 nan 8.230 nan 0.000 0.432 239 D N -0.978 119.496 120.400 0.124 0.000 2.123 239 D HA -0.201 4.459 4.640 0.033 0.000 0.196 239 D C 2.092 178.521 176.300 0.216 0.000 0.992 239 D CA 1.500 55.617 54.000 0.196 0.000 0.833 239 D CB -0.135 40.876 40.800 0.353 0.000 0.954 239 D HN 0.290 nan 8.370 nan 0.000 0.455 240 L N 1.059 122.376 121.223 0.156 0.000 2.044 240 L HA 0.046 4.406 4.340 0.033 0.000 0.205 240 L C 2.196 179.095 176.870 0.048 0.000 1.075 240 L CA 1.767 56.673 54.840 0.109 0.000 0.747 240 L CB -0.970 40.978 42.059 -0.186 0.000 0.903 240 L HN -0.049 nan 8.230 nan 0.000 0.435 241 A N -0.415 122.408 122.820 0.005 0.000 1.917 241 A HA -0.288 4.052 4.320 0.033 0.000 0.219 241 A C 2.148 179.735 177.584 0.005 0.000 1.182 241 A CA 2.118 54.151 52.037 -0.008 0.000 0.633 241 A CB -0.832 18.159 19.000 -0.014 0.000 0.819 241 A HN 0.662 nan 8.150 nan 0.000 0.448 242 E N -0.590 119.622 120.200 0.020 0.000 2.209 242 E HA -0.157 4.213 4.350 0.033 0.000 0.196 242 E C 1.648 178.249 176.600 0.001 0.000 0.993 242 E CA 1.076 57.483 56.400 0.011 0.000 0.819 242 E CB -0.253 29.457 29.700 0.018 0.000 0.745 242 E HN 0.670 nan 8.360 nan 0.000 0.477 243 L N 0.433 121.663 121.223 0.011 0.000 2.509 243 L HA 0.015 4.376 4.340 0.033 0.000 0.222 243 L C 1.077 177.944 176.870 -0.005 0.000 1.123 243 L CA 0.321 55.157 54.840 -0.006 0.000 0.856 243 L CB 0.061 42.125 42.059 0.008 0.000 0.985 243 L HN -0.062 nan 8.230 nan 0.000 0.456 244 K N 0.000 120.397 120.400 -0.005 0.000 2.780 244 K HA 0.000 4.340 4.320 0.033 0.000 0.191 244 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 244 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543