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 1i41_1_I DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.822 175.900 -0.130 0.000 1.272 50 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 50 Y CB 0.000 38.396 38.460 -0.107 0.000 1.050 51 A N 0.634 123.355 122.820 -0.165 0.000 2.337 51 A HA 0.558 4.878 4.320 0.000 0.000 0.331 51 A C 0.866 178.277 177.584 -0.289 0.000 1.137 51 A CA 0.123 51.900 52.037 -0.434 0.000 0.807 51 A CB 0.925 19.338 19.000 -0.978 0.000 1.250 51 A HN 0.758 nan 8.150 nan 0.000 0.468 52 S N 0.177 115.786 115.700 -0.151 0.000 2.470 52 S HA -0.048 4.422 4.470 0.000 0.000 0.225 52 S C 0.970 175.603 174.600 0.054 0.000 1.006 52 S CA 1.258 59.458 58.200 0.000 0.000 0.934 52 S CB -0.648 62.606 63.200 0.090 0.000 0.778 52 S HN 1.081 nan 8.310 nan 0.000 0.517 53 F N 0.780 120.721 119.950 -0.016 0.000 2.692 53 F HA 0.583 5.110 4.527 0.000 0.000 0.303 53 F C 0.012 175.803 175.800 -0.014 0.000 1.114 53 F CA -0.863 57.126 58.000 -0.019 0.000 1.361 53 F CB -0.163 38.818 39.000 -0.032 0.000 1.063 53 F HN -0.011 nan 8.300 nan 0.000 0.550 54 L N 1.910 122.976 121.223 -0.261 0.000 2.462 54 L HA 0.363 4.703 4.340 0.000 0.000 0.255 54 L C 0.175 176.982 176.870 -0.104 0.000 1.076 54 L CA -0.170 54.556 54.840 -0.190 0.000 0.920 54 L CB 0.862 42.748 42.059 -0.287 0.000 1.214 54 L HN 0.191 nan 8.230 nan 0.000 0.472 55 N N 0.049 118.718 118.700 -0.051 0.000 2.432 55 N HA -0.031 4.709 4.740 0.000 0.000 0.174 55 N C 0.835 176.324 175.510 -0.035 0.000 1.037 55 N CA 0.107 53.136 53.050 -0.035 0.000 0.892 55 N CB 0.791 39.270 38.487 -0.014 0.000 1.049 55 N HN 0.428 nan 8.380 nan 0.000 0.442 56 S N 1.244 116.924 115.700 -0.034 0.000 2.499 56 S HA 0.054 4.524 4.470 0.000 0.000 0.275 56 S C 0.701 175.260 174.600 -0.068 0.000 1.257 56 S CA -0.591 57.588 58.200 -0.035 0.000 1.050 56 S CB 1.020 64.212 63.200 -0.013 0.000 0.937 56 S HN 0.008 nan 8.310 nan 0.000 0.490 57 D N 4.867 125.225 120.400 -0.069 0.000 2.157 57 D HA -0.118 4.522 4.640 0.000 0.000 0.191 57 D C 2.049 178.241 176.300 -0.180 0.000 1.004 57 D CA 1.959 55.899 54.000 -0.100 0.000 0.854 57 D CB -0.852 39.903 40.800 -0.075 0.000 0.936 57 D HN 0.796 nan 8.370 nan 0.000 0.446 58 G N -0.020 108.634 108.800 -0.244 0.000 2.476 58 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 58 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 58 G C 1.900 176.484 174.900 -0.526 0.000 1.164 58 G CA 1.327 46.005 45.100 -0.703 0.000 0.768 58 G HN 0.265 nan 8.290 nan 0.000 0.560 59 S N -0.221 115.340 115.700 -0.231 0.000 2.370 59 S HA -0.133 4.337 4.470 0.000 0.000 0.226 59 S C 2.511 177.069 174.600 -0.070 0.000 1.033 59 S CA 1.210 59.358 58.200 -0.087 0.000 1.011 59 S CB -0.305 62.867 63.200 -0.046 0.000 0.852 59 S HN 0.207 nan 8.310 nan 0.000 0.457 60 V N 2.049 121.886 119.914 -0.128 0.000 2.216 60 V HA -0.246 3.874 4.120 0.000 0.000 0.243 60 V C 2.660 178.651 176.094 -0.171 0.000 1.044 60 V CA 1.804 64.017 62.300 -0.145 0.000 0.995 60 V CB -1.382 30.356 31.823 -0.142 0.000 0.633 60 V HN 0.553 nan 8.190 nan 0.000 0.446 61 A N -0.555 122.150 122.820 -0.192 0.000 2.023 61 A HA -0.292 4.028 4.320 0.000 0.000 0.223 61 A C 2.110 179.593 177.584 -0.168 0.000 1.180 61 A CA 2.606 54.533 52.037 -0.184 0.000 0.659 61 A CB -0.690 18.196 19.000 -0.191 0.000 0.817 61 A HN 0.592 nan 8.150 nan 0.000 0.466 62 I N -2.708 117.774 120.570 -0.147 0.000 2.270 62 I HA -0.098 4.072 4.170 0.000 0.000 0.239 62 I C 1.953 177.938 176.117 -0.219 0.000 1.080 62 I CA 1.220 62.434 61.300 -0.143 0.000 1.383 62 I CB -0.264 37.708 38.000 -0.047 0.000 1.097 62 I HN 0.338 nan 8.210 nan 0.000 0.420 63 H N 0.585 119.581 119.070 -0.122 0.000 2.539 63 H HA 0.377 4.933 4.556 0.000 0.000 0.269 63 H C 0.697 175.844 175.328 -0.301 0.000 0.980 63 H CA -0.075 55.910 56.048 -0.105 0.000 1.152 63 H CB -0.089 29.680 29.762 0.013 0.000 1.407 63 H HN 0.194 nan 8.280 nan 0.000 0.564 64 A N 1.020 123.633 122.820 -0.345 0.000 2.545 64 A HA 0.380 4.700 4.320 0.000 0.000 0.253 64 A C 1.481 178.677 177.584 -0.647 0.000 1.074 64 A CA 0.599 52.196 52.037 -0.733 0.000 0.760 64 A CB -0.826 17.905 19.000 -0.448 0.000 1.005 64 A HN 0.664 nan 8.150 nan 0.000 0.506 65 G N 2.060 110.260 108.800 -1.001 0.000 2.273 65 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 65 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 65 G C 0.215 175.087 174.900 -0.047 0.000 1.047 65 G CA 0.958 45.913 45.100 -0.241 0.000 0.869 65 G HN 0.917 nan 8.290 nan 0.000 0.502 66 E N -2.111 118.105 120.200 0.027 0.000 3.383 66 E HA 0.083 4.433 4.350 0.000 0.000 0.256 66 E C 2.047 178.758 176.600 0.184 0.000 1.197 66 E CA -0.084 56.363 56.400 0.078 0.000 1.851 66 E CB -0.024 29.666 29.700 -0.016 0.000 2.128 66 E HN 0.134 nan 8.360 nan 0.000 0.951 67 R N 1.654 122.318 120.500 0.272 0.000 2.117 67 R HA -0.068 4.272 4.340 0.000 0.000 0.243 67 R C 1.939 178.417 176.300 0.296 0.000 1.143 67 R CA 1.558 57.869 56.100 0.351 0.000 0.968 67 R CB -0.376 30.229 30.300 0.508 0.000 0.863 67 R HN 0.176 nan 8.270 nan 0.000 0.444 68 L N -1.813 119.611 121.223 0.335 0.000 2.307 68 L HA 0.295 4.635 4.340 0.000 0.000 0.211 68 L C 0.975 177.926 176.870 0.136 0.000 1.099 68 L CA 0.376 55.326 54.840 0.183 0.000 0.816 68 L CB 0.027 42.096 42.059 0.017 0.000 0.952 68 L HN 0.410 nan 8.230 nan 0.000 0.455 69 G N -1.129 107.772 108.800 0.167 0.000 2.340 69 G HA2 0.265 4.225 3.960 0.000 0.000 0.298 69 G HA3 0.265 4.225 3.960 0.000 0.000 0.298 69 G C -0.482 174.489 174.900 0.118 0.000 1.498 69 G CA -0.638 44.531 45.100 0.115 0.000 0.847 69 G HN -0.151 nan 8.290 nan 0.000 0.594 70 R N -1.005 119.547 120.500 0.087 0.000 2.576 70 R HA 0.386 4.726 4.340 0.000 0.000 0.237 70 R C 1.652 177.996 176.300 0.074 0.000 0.917 70 R CA 1.146 57.295 56.100 0.081 0.000 1.002 70 R CB 0.769 31.111 30.300 0.071 0.000 1.428 70 R HN 1.860 nan 8.270 nan 0.000 0.603 71 G N 1.373 110.208 108.800 0.059 0.000 2.195 71 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 71 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 71 G C 0.114 175.039 174.900 0.042 0.000 0.984 71 G CA 0.214 45.340 45.100 0.044 0.000 0.633 71 G HN 0.340 nan 8.290 nan 0.000 0.525 72 I N 2.036 122.637 120.570 0.052 0.000 2.862 72 I HA 0.466 4.636 4.170 0.000 0.000 0.285 72 I C 0.501 176.643 176.117 0.042 0.000 1.339 72 I CA -0.919 60.410 61.300 0.049 0.000 1.002 72 I CB 0.619 38.657 38.000 0.063 0.000 1.618 72 I HN -0.023 nan 8.210 nan 0.000 0.593 73 V N 4.956 124.891 119.914 0.034 0.000 2.717 73 V HA -0.034 4.086 4.120 0.000 0.000 0.302 73 V C 0.615 176.728 176.094 0.032 0.000 1.097 73 V CA 1.110 63.429 62.300 0.032 0.000 1.262 73 V CB -0.893 30.946 31.823 0.026 0.000 0.846 73 V HN 0.846 nan 8.190 nan 0.000 0.485 74 T N 0.378 114.953 114.554 0.034 0.000 2.942 74 T HA 0.380 4.730 4.350 0.000 0.000 0.327 74 T C -0.231 174.488 174.700 0.032 0.000 1.360 74 T CA -0.428 61.690 62.100 0.030 0.000 1.055 74 T CB 1.868 70.755 68.868 0.030 0.000 1.261 74 T HN 0.664 nan 8.240 nan 0.000 0.485 75 D N 0.324 120.740 120.400 0.027 0.000 2.336 75 D HA 0.350 4.990 4.640 0.000 0.000 0.228 75 D C 0.711 177.028 176.300 0.029 0.000 1.120 75 D CA -0.414 53.603 54.000 0.028 0.000 0.839 75 D CB -0.245 40.569 40.800 0.023 0.000 0.932 75 D HN 0.816 nan 8.370 nan 0.000 0.509 76 A N 0.147 122.985 122.820 0.030 0.000 2.302 76 A HA 0.484 4.804 4.320 0.000 0.000 0.285 76 A C 1.164 178.771 177.584 0.038 0.000 1.105 76 A CA -0.653 51.401 52.037 0.029 0.000 0.816 76 A CB 0.622 19.637 19.000 0.024 0.000 1.067 76 A HN 0.087 nan 8.150 nan 0.000 0.489 77 I N 0.387 120.979 120.570 0.036 0.000 2.193 77 I HA -0.084 4.086 4.170 0.000 0.000 0.240 77 I C 1.866 178.005 176.117 0.036 0.000 1.084 77 I CA 1.823 63.146 61.300 0.037 0.000 1.365 77 I CB -0.200 37.819 38.000 0.032 0.000 1.064 77 I HN 0.842 nan 8.210 nan 0.000 0.410 78 T N -1.937 112.648 114.554 0.051 0.000 2.788 78 T HA 0.174 4.524 4.350 0.000 0.000 0.280 78 T C 0.303 175.064 174.700 0.102 0.000 0.984 78 T CA -0.598 61.554 62.100 0.086 0.000 0.972 78 T CB 0.756 69.721 68.868 0.162 0.000 1.039 78 T HN -0.016 nan 8.240 nan 0.000 0.530 79 T N 3.494 118.143 114.554 0.159 0.000 2.869 79 T HA 0.445 4.795 4.350 0.000 0.000 0.295 79 T C -2.343 172.439 174.700 0.137 0.000 0.987 79 T CA -0.694 61.490 62.100 0.141 0.000 1.109 79 T CB 0.618 69.568 68.868 0.137 0.000 0.932 79 T HN 0.539 nan 8.240 nan 0.000 0.518 80 P HA 0.300 nan 4.420 nan 0.000 0.285 80 P C -0.897 176.387 177.300 -0.026 0.000 1.259 80 P CA -0.562 62.531 63.100 -0.013 0.000 0.794 80 P CB 0.505 32.204 31.700 -0.003 0.000 0.940 81 V N 4.217 124.062 119.914 -0.115 0.000 2.427 81 V HA 0.076 4.196 4.120 0.000 0.000 0.268 81 V C 0.503 176.557 176.094 -0.067 0.000 1.046 81 V CA -0.330 61.909 62.300 -0.101 0.000 0.970 81 V CB 0.868 32.571 31.823 -0.200 0.000 1.001 81 V HN 0.261 nan 8.190 nan 0.000 0.476 82 V N 5.678 125.570 119.914 -0.037 0.000 2.334 82 V HA 0.262 4.382 4.120 0.000 0.000 0.267 82 V C 0.567 176.626 176.094 -0.059 0.000 1.040 82 V CA -0.455 61.827 62.300 -0.031 0.000 0.866 82 V CB 0.858 32.690 31.823 0.014 0.000 1.019 82 V HN 0.820 nan 8.190 nan 0.000 0.468 83 N N 3.476 122.131 118.700 -0.075 0.000 3.229 83 N HA 0.182 4.922 4.740 0.000 0.000 0.275 83 N C -0.095 175.342 175.510 -0.122 0.000 1.225 83 N CA 0.134 53.127 53.050 -0.093 0.000 1.119 83 N CB 1.209 39.646 38.487 -0.083 0.000 1.392 83 N HN 0.630 nan 8.380 nan 0.000 0.520 84 T N -1.059 113.389 114.554 -0.175 0.000 2.893 84 T HA 0.284 4.634 4.350 0.000 0.000 0.291 84 T C 1.079 175.581 174.700 -0.330 0.000 1.028 84 T CA -0.556 61.383 62.100 -0.267 0.000 0.995 84 T CB 0.962 69.583 68.868 -0.411 0.000 1.051 84 T HN 0.266 nan 8.240 nan 0.000 0.470 85 S N 1.885 117.405 115.700 -0.301 0.000 2.524 85 S HA 0.655 5.125 4.470 0.000 0.000 0.215 85 S C 0.542 174.937 174.600 -0.342 0.000 0.986 85 S CA 0.120 58.135 58.200 -0.308 0.000 0.911 85 S CB 0.174 63.271 63.200 -0.172 0.000 0.805 85 S HN 1.078 nan 8.310 nan 0.000 0.501 86 A N 0.064 122.651 122.820 -0.388 0.000 2.601 86 A HA 0.721 5.041 4.320 0.000 0.000 0.291 86 A C -2.105 175.145 177.584 -0.557 0.000 1.075 86 A CA -0.909 50.981 52.037 -0.244 0.000 0.671 86 A CB 0.578 19.630 19.000 0.087 0.000 1.277 86 A HN 0.288 nan 8.150 nan 0.000 0.417 87 Y N -0.297 120.021 120.300 0.031 0.000 2.485 87 Y HA 0.647 5.197 4.550 0.000 0.000 0.345 87 Y C 0.038 175.855 175.900 -0.138 0.000 0.998 87 Y CA -0.758 57.277 58.100 -0.108 0.000 1.059 87 Y CB 1.530 39.846 38.460 -0.240 0.000 1.234 87 Y HN 0.778 nan 8.280 nan 0.000 0.461 88 F N -0.154 119.727 119.950 -0.114 0.000 2.461 88 F HA 0.923 5.450 4.527 0.000 0.000 0.337 88 F C -1.574 173.990 175.800 -0.393 0.000 1.079 88 F CA -1.823 56.124 58.000 -0.088 0.000 1.032 88 F CB 0.892 39.899 39.000 0.011 0.000 1.327 88 F HN 0.169 nan 8.300 nan 0.000 0.491 89 F N 0.069 120.211 119.950 0.319 0.000 2.576 89 F HA 0.408 4.935 4.527 0.000 0.000 0.313 89 F C 0.824 176.812 175.800 0.314 0.000 1.078 89 F CA -1.020 57.086 58.000 0.177 0.000 0.921 89 F CB 1.582 40.644 39.000 0.103 0.000 1.232 89 F HN 0.428 nan 8.300 nan 0.000 0.459 90 N N 1.139 120.071 118.700 0.388 0.000 2.354 90 N HA -0.040 4.700 4.740 0.000 0.000 0.179 90 N C -0.479 175.154 175.510 0.205 0.000 1.021 90 N CA 0.789 54.009 53.050 0.283 0.000 0.887 90 N CB 0.116 38.725 38.487 0.204 0.000 0.974 90 N HN 0.658 nan 8.380 nan 0.000 0.437 91 K N -2.455 118.069 120.400 0.206 0.000 2.589 91 K HA 0.314 4.634 4.320 0.000 0.000 0.265 91 K C 0.172 176.834 176.600 0.102 0.000 0.935 91 K CA -0.557 55.809 56.287 0.131 0.000 0.850 91 K CB 0.620 33.177 32.500 0.095 0.000 1.372 91 K HN -0.342 nan 8.250 nan 0.000 0.420 92 T N 0.185 114.771 114.554 0.052 0.000 2.684 92 T HA -0.336 4.014 4.350 0.000 0.000 0.267 92 T C 1.860 176.563 174.700 0.005 0.000 1.032 92 T CA 2.478 64.578 62.100 0.000 0.000 1.155 92 T CB -0.466 68.400 68.868 -0.003 0.000 0.857 92 T HN 0.764 nan 8.240 nan 0.000 0.457 93 S N 1.476 117.195 115.700 0.032 0.000 2.368 93 S HA -0.291 4.179 4.470 0.000 0.000 0.226 93 S C 1.966 176.599 174.600 0.054 0.000 1.044 93 S CA 2.006 60.227 58.200 0.035 0.000 1.062 93 S CB -0.463 62.762 63.200 0.043 0.000 0.931 93 S HN 0.688 nan 8.310 nan 0.000 0.440 94 E N 0.564 120.820 120.200 0.095 0.000 2.031 94 E HA -0.127 4.223 4.350 0.000 0.000 0.193 94 E C 2.180 178.887 176.600 0.178 0.000 0.994 94 E CA 1.283 57.777 56.400 0.157 0.000 0.800 94 E CB -0.437 29.398 29.700 0.225 0.000 0.752 94 E HN 0.495 nan 8.360 nan 0.000 0.447 95 L N 1.656 122.907 121.223 0.047 0.000 1.997 95 L HA -0.246 4.094 4.340 0.000 0.000 0.216 95 L C 2.099 178.949 176.870 -0.032 0.000 1.074 95 L CA 1.695 56.362 54.840 -0.289 0.000 0.763 95 L CB -0.602 41.091 42.059 -0.609 0.000 0.890 95 L HN 0.134 nan 8.230 nan 0.000 0.434 96 I N -0.249 120.300 120.570 -0.035 0.000 2.091 96 I HA -0.381 3.789 4.170 0.000 0.000 0.239 96 I C 2.258 178.375 176.117 0.000 0.000 1.061 96 I CA 1.782 63.066 61.300 -0.027 0.000 1.317 96 I CB -0.660 37.328 38.000 -0.020 0.000 1.031 96 I HN 0.349 nan 8.210 nan 0.000 0.401 97 D N 0.515 120.943 120.400 0.047 0.000 2.154 97 D HA -0.280 4.360 4.640 0.000 0.000 0.190 97 D C 1.903 178.249 176.300 0.078 0.000 1.003 97 D CA 1.750 55.786 54.000 0.060 0.000 0.849 97 D CB -0.622 40.233 40.800 0.092 0.000 0.942 97 D HN 0.360 nan 8.370 nan 0.000 0.446 98 F N 2.025 122.006 119.950 0.052 0.000 2.069 98 F HA -0.198 4.329 4.527 0.000 0.000 0.298 98 F C 1.925 177.747 175.800 0.037 0.000 1.113 98 F CA 1.440 59.485 58.000 0.076 0.000 1.214 98 F CB -0.204 38.926 39.000 0.217 0.000 0.978 98 F HN -0.242 nan 8.300 nan 0.000 0.474 99 K N 0.723 120.805 120.400 -0.530 0.000 2.211 99 K HA -0.145 4.175 4.320 0.000 0.000 0.204 99 K C 1.502 177.881 176.600 -0.368 0.000 1.047 99 K CA 1.417 57.340 56.287 -0.608 0.000 0.935 99 K CB -0.496 31.851 32.500 -0.255 0.000 0.728 99 K HN 0.562 nan 8.250 nan 0.000 0.452 100 E N 0.530 120.598 120.200 -0.221 0.000 2.444 100 E HA 0.013 4.363 4.350 0.000 0.000 0.191 100 E C -0.431 176.098 176.600 -0.118 0.000 1.041 100 E CA -0.153 56.165 56.400 -0.136 0.000 0.883 100 E CB 0.251 29.906 29.700 -0.075 0.000 1.024 100 E HN 0.003 nan 8.360 nan 0.000 0.470 101 K N 0.206 120.507 120.400 -0.166 0.000 3.117 101 K HA -0.207 4.113 4.320 0.000 0.000 0.269 101 K C 0.682 177.264 176.600 -0.029 0.000 1.098 101 K CA 0.382 56.611 56.287 -0.097 0.000 0.785 101 K CB -1.087 31.363 32.500 -0.083 0.000 1.242 101 K HN 0.075 nan 8.250 nan 0.000 0.491 102 R N -0.667 119.832 120.500 -0.001 0.000 2.373 102 R HA 0.200 4.540 4.340 0.000 0.000 0.221 102 R C 0.595 176.926 176.300 0.052 0.000 0.893 102 R CA -0.082 56.031 56.100 0.021 0.000 1.049 102 R CB 0.628 30.939 30.300 0.018 0.000 1.119 102 R HN 0.146 nan 8.270 nan 0.000 0.535 103 R N -0.202 120.360 120.500 0.103 0.000 2.867 103 R HA 0.588 4.928 4.340 0.000 0.000 0.268 103 R C -1.836 174.568 176.300 0.175 0.000 1.014 103 R CA -0.538 55.640 56.100 0.130 0.000 0.946 103 R CB 2.082 32.493 30.300 0.185 0.000 1.208 103 R HN 0.016 nan 8.270 nan 0.000 0.477 104 A N 1.268 124.122 122.820 0.056 0.000 2.303 104 A HA 0.642 4.962 4.320 0.000 0.000 0.320 104 A C -1.087 176.346 177.584 -0.252 0.000 1.192 104 A CA -0.385 51.629 52.037 -0.038 0.000 0.821 104 A CB 1.553 20.480 19.000 -0.122 0.000 1.188 104 A HN 0.527 nan 8.150 nan 0.000 0.492 105 S N 0.904 116.370 115.700 -0.390 0.000 2.556 105 S HA 0.522 4.992 4.470 0.000 0.000 0.280 105 S C -0.441 173.729 174.600 -0.716 0.000 1.141 105 S CA -0.481 57.264 58.200 -0.759 0.000 0.883 105 S CB 0.355 63.011 63.200 -0.906 0.000 1.103 105 S HN 0.499 nan 8.310 nan 0.000 0.453 106 F N 2.253 121.877 119.950 -0.543 0.000 2.456 106 F HA 0.235 4.762 4.527 0.000 0.000 0.298 106 F C 2.020 177.749 175.800 -0.117 0.000 1.104 106 F CA 1.094 58.866 58.000 -0.380 0.000 1.435 106 F CB -0.271 38.276 39.000 -0.756 0.000 1.078 106 F HN 0.964 nan 8.300 nan 0.000 0.546 107 E N -0.962 119.205 120.200 -0.056 0.000 4.153 107 E HA -0.399 3.951 4.350 0.000 0.000 0.193 107 E C -0.233 176.663 176.600 0.493 0.000 1.249 107 E CA 1.732 58.261 56.400 0.215 0.000 2.292 107 E CB -1.289 28.625 29.700 0.355 0.000 1.844 107 E HN 0.281 nan 8.360 nan 0.000 0.356 108 Y N 0.269 120.695 120.300 0.211 0.000 2.509 108 Y HA 0.560 5.110 4.550 0.000 0.000 0.341 108 Y C 1.022 176.915 175.900 -0.011 0.000 1.038 108 Y CA -0.083 57.982 58.100 -0.058 0.000 1.089 108 Y CB 1.806 39.922 38.460 -0.574 0.000 1.241 108 Y HN 0.240 nan 8.280 nan 0.000 0.468 109 G N 3.062 111.551 108.800 -0.517 0.000 2.448 109 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 109 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 109 G C 1.461 176.112 174.900 -0.415 0.000 1.127 109 G CA 0.436 45.310 45.100 -0.376 0.000 0.766 109 G HN 0.637 nan 8.290 nan 0.000 0.552 110 R N -0.919 119.166 120.500 -0.691 0.000 2.316 110 R HA 0.008 4.348 4.340 0.000 0.000 0.202 110 R C 1.193 177.430 176.300 -0.106 0.000 1.029 110 R CA 0.524 56.407 56.100 -0.361 0.000 1.018 110 R CB -0.028 30.101 30.300 -0.286 0.000 0.888 110 R HN 0.479 nan 8.270 nan 0.000 0.471 111 Y N -1.774 118.439 120.300 -0.144 0.000 2.481 111 Y HA 0.406 4.956 4.550 0.000 0.000 0.258 111 Y C 1.081 176.980 175.900 -0.003 0.000 1.103 111 Y CA 0.080 57.996 58.100 -0.308 0.000 1.287 111 Y CB 0.747 39.072 38.460 -0.225 0.000 1.108 111 Y HN 0.040 nan 8.280 nan 0.000 0.529 112 G N -0.280 108.572 108.800 0.087 0.000 2.338 112 G HA2 0.314 4.274 3.960 0.000 0.000 0.295 112 G HA3 0.314 4.274 3.960 0.000 0.000 0.295 112 G C -2.081 172.341 174.900 -0.795 0.000 1.461 112 G CA -0.893 44.101 45.100 -0.177 0.000 0.817 112 G HN -0.013 nan 8.290 nan 0.000 0.556 113 N N 0.311 118.286 118.700 -1.209 0.000 2.452 113 N HA 0.391 5.131 4.740 0.000 0.000 0.277 113 N C -2.133 172.894 175.510 -0.806 0.000 1.078 113 N CA -1.419 51.068 53.050 -0.938 0.000 0.947 113 N CB 3.211 41.502 38.487 -0.326 0.000 1.655 113 N HN 0.141 nan 8.380 nan 0.000 0.490 114 P HA -0.107 nan 4.420 nan 0.000 0.216 114 P C 1.164 178.449 177.300 -0.025 0.000 1.150 114 P CA 1.488 64.562 63.100 -0.045 0.000 0.837 114 P CB 0.256 32.024 31.700 0.114 0.000 0.786 115 T N -1.575 112.951 114.554 -0.047 0.000 3.055 115 T HA -0.006 4.344 4.350 0.000 0.000 0.265 115 T C 1.539 176.228 174.700 -0.017 0.000 1.111 115 T CA 1.501 63.599 62.100 -0.003 0.000 1.118 115 T CB -0.452 68.423 68.868 0.011 0.000 0.909 115 T HN 0.139 nan 8.240 nan 0.000 0.501 116 T N 1.233 115.744 114.554 -0.071 0.000 2.925 116 T HA -0.008 4.342 4.350 0.000 0.000 0.245 116 T C 2.133 176.811 174.700 -0.037 0.000 1.025 116 T CA 1.196 63.261 62.100 -0.059 0.000 1.149 116 T CB -0.556 68.262 68.868 -0.084 0.000 0.866 116 T HN 0.369 nan 8.240 nan 0.000 0.437 117 V N 1.408 121.302 119.914 -0.033 0.000 2.357 117 V HA -0.217 3.903 4.120 0.000 0.000 0.257 117 V C 2.278 178.388 176.094 0.027 0.000 1.082 117 V CA 1.741 64.062 62.300 0.036 0.000 1.078 117 V CB -1.772 30.128 31.823 0.129 0.000 0.663 117 V HN 0.302 nan 8.190 nan 0.000 0.455 118 V N 0.506 120.430 119.914 0.015 0.000 2.219 118 V HA -0.279 3.841 4.120 0.000 0.000 0.248 118 V C 2.588 178.661 176.094 -0.036 0.000 1.053 118 V CA 2.661 64.960 62.300 -0.002 0.000 1.009 118 V CB -0.930 30.891 31.823 -0.002 0.000 0.636 118 V HN 0.651 nan 8.190 nan 0.000 0.445 119 L N 0.104 121.299 121.223 -0.047 0.000 2.081 119 L HA -0.230 4.110 4.340 0.000 0.000 0.212 119 L C 2.276 179.112 176.870 -0.056 0.000 1.080 119 L CA 2.131 56.931 54.840 -0.067 0.000 0.754 119 L CB -0.907 41.112 42.059 -0.066 0.000 0.893 119 L HN 0.433 nan 8.230 nan 0.000 0.433 120 E N -0.376 119.805 120.200 -0.030 0.000 2.023 120 E HA -0.258 4.092 4.350 0.000 0.000 0.196 120 E C 2.038 178.626 176.600 -0.019 0.000 1.003 120 E CA 1.874 58.264 56.400 -0.016 0.000 0.809 120 E CB -0.164 29.544 29.700 0.013 0.000 0.755 120 E HN 0.669 nan 8.360 nan 0.000 0.449 121 E N 0.582 120.776 120.200 -0.010 0.000 2.085 121 E HA -0.236 4.114 4.350 0.000 0.000 0.194 121 E C 2.107 178.667 176.600 -0.068 0.000 0.994 121 E CA 0.877 57.269 56.400 -0.012 0.000 0.801 121 E CB -0.122 29.587 29.700 0.016 0.000 0.743 121 E HN 0.123 nan 8.360 nan 0.000 0.453 122 K N 1.182 121.518 120.400 -0.107 0.000 2.001 122 K HA -0.195 4.125 4.320 0.000 0.000 0.214 122 K C 2.173 178.696 176.600 -0.129 0.000 1.050 122 K CA 1.498 57.688 56.287 -0.161 0.000 0.934 122 K CB -0.182 32.225 32.500 -0.155 0.000 0.718 122 K HN 0.040 nan 8.250 nan 0.000 0.443 123 I N 0.742 121.252 120.570 -0.100 0.000 2.208 123 I HA -0.307 3.863 4.170 0.000 0.000 0.245 123 I C 2.355 178.434 176.117 -0.065 0.000 1.097 123 I CA 1.095 62.340 61.300 -0.092 0.000 1.363 123 I CB -0.262 37.689 38.000 -0.081 0.000 1.051 123 I HN 0.238 nan 8.210 nan 0.000 0.413 124 S N 0.750 116.425 115.700 -0.043 0.000 2.369 124 S HA -0.319 4.151 4.470 0.000 0.000 0.225 124 S C 2.270 176.857 174.600 -0.022 0.000 1.043 124 S CA 1.802 59.992 58.200 -0.017 0.000 1.074 124 S CB -0.563 62.637 63.200 0.000 0.000 0.962 124 S HN 0.589 nan 8.310 nan 0.000 0.433 125 A N 1.216 124.012 122.820 -0.040 0.000 1.917 125 A HA -0.117 4.203 4.320 0.000 0.000 0.219 125 A C 2.173 179.726 177.584 -0.052 0.000 1.182 125 A CA 1.484 53.498 52.037 -0.040 0.000 0.633 125 A CB -0.867 18.077 19.000 -0.094 0.000 0.819 125 A HN 0.461 nan 8.150 nan 0.000 0.448 126 L N -0.584 120.592 121.223 -0.078 0.000 1.970 126 L HA -0.183 4.157 4.340 0.000 0.000 0.212 126 L C 2.459 179.299 176.870 -0.051 0.000 1.071 126 L CA 1.781 56.574 54.840 -0.079 0.000 0.751 126 L CB -0.535 41.461 42.059 -0.105 0.000 0.889 126 L HN 0.456 nan 8.230 nan 0.000 0.432 127 E N -0.175 120.003 120.200 -0.036 0.000 2.482 127 E HA -0.036 4.314 4.350 0.000 0.000 0.196 127 E C 1.133 177.736 176.600 0.004 0.000 1.047 127 E CA 0.746 57.144 56.400 -0.004 0.000 0.869 127 E CB -0.010 29.705 29.700 0.026 0.000 0.836 127 E HN 0.607 nan 8.360 nan 0.000 0.520 128 G N 1.607 110.405 108.800 -0.004 0.000 2.246 128 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 128 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 128 G C 0.329 175.239 174.900 0.015 0.000 1.055 128 G CA 0.377 45.480 45.100 0.005 0.000 0.851 128 G HN 0.490 nan 8.290 nan 0.000 0.500 129 A N -1.114 121.716 122.820 0.017 0.000 2.239 129 A HA 0.856 5.176 4.320 0.000 0.000 0.303 129 A C 1.074 178.673 177.584 0.024 0.000 1.114 129 A CA 0.635 52.686 52.037 0.023 0.000 0.871 129 A CB 0.759 19.775 19.000 0.026 0.000 1.201 129 A HN 0.378 nan 8.150 nan 0.000 0.506 130 E N -0.969 119.246 120.200 0.025 0.000 2.140 130 E HA 0.099 4.449 4.350 0.000 0.000 0.191 130 E C 0.269 176.885 176.600 0.027 0.000 0.973 130 E CA 0.968 57.383 56.400 0.025 0.000 0.829 130 E CB 0.207 29.921 29.700 0.023 0.000 0.781 130 E HN 0.628 nan 8.360 nan 0.000 0.466 131 S N -1.043 114.672 115.700 0.025 0.000 2.543 131 S HA 0.372 4.842 4.470 0.000 0.000 0.274 131 S C -1.130 173.482 174.600 0.020 0.000 1.149 131 S CA -0.863 57.353 58.200 0.026 0.000 0.866 131 S CB 1.902 65.119 63.200 0.028 0.000 1.111 131 S HN -0.030 nan 8.310 nan 0.000 0.457 132 T N 3.108 117.673 114.554 0.017 0.000 2.907 132 T HA 0.709 5.059 4.350 0.000 0.000 0.292 132 T C -1.310 173.391 174.700 0.001 0.000 1.043 132 T CA -0.510 61.595 62.100 0.008 0.000 1.003 132 T CB 1.440 70.309 68.868 0.001 0.000 1.084 132 T HN 0.670 nan 8.240 nan 0.000 0.483 133 L N 2.098 123.308 121.223 -0.021 0.000 2.342 133 L HA 0.776 5.116 4.340 0.000 0.000 0.271 133 L C -1.754 175.068 176.870 -0.079 0.000 1.008 133 L CA -0.782 54.025 54.840 -0.055 0.000 0.818 133 L CB 1.497 43.497 42.059 -0.099 0.000 1.296 133 L HN 0.590 nan 8.230 nan 0.000 0.427 134 L N 4.538 125.702 121.223 -0.098 0.000 2.372 134 L HA 0.514 4.854 4.340 0.000 0.000 0.274 134 L C -0.466 176.329 176.870 -0.125 0.000 0.988 134 L CA -0.126 54.662 54.840 -0.087 0.000 0.833 134 L CB 1.721 43.754 42.059 -0.042 0.000 1.236 134 L HN 0.678 nan 8.230 nan 0.000 0.410 135 M N 1.189 120.714 119.600 -0.125 0.000 2.531 135 M HA 0.487 4.967 4.480 0.000 0.000 0.262 135 M C 1.190 177.485 176.300 -0.009 0.000 1.168 135 M CA 0.103 55.353 55.300 -0.083 0.000 0.926 135 M CB 1.040 33.585 32.600 -0.093 0.000 1.445 135 M HN 0.545 nan 8.290 nan 0.000 0.531 136 A N -0.396 122.441 122.820 0.029 0.000 2.119 136 A HA 0.289 4.609 4.320 0.000 0.000 0.216 136 A C 0.520 178.095 177.584 -0.016 0.000 1.152 136 A CA 1.190 53.235 52.037 0.013 0.000 0.708 136 A CB -0.351 18.667 19.000 0.030 0.000 0.805 136 A HN 0.767 nan 8.150 nan 0.000 0.460 137 S N -4.255 111.431 115.700 -0.024 0.000 2.578 137 S HA 0.471 4.941 4.470 0.000 0.000 0.272 137 S C 0.932 175.503 174.600 -0.049 0.000 1.145 137 S CA 0.279 58.454 58.200 -0.042 0.000 0.835 137 S CB 0.601 63.779 63.200 -0.036 0.000 1.104 137 S HN 0.865 nan 8.310 nan 0.000 0.458 138 G N 1.866 110.629 108.800 -0.063 0.000 2.553 138 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 138 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 138 G C 1.353 176.225 174.900 -0.048 0.000 1.195 138 G CA 1.511 46.577 45.100 -0.056 0.000 0.779 138 G HN 0.636 nan 8.290 nan 0.000 0.577 139 M N 0.180 119.759 119.600 -0.035 0.000 2.108 139 M HA -0.135 4.345 4.480 0.000 0.000 0.257 139 M C 2.736 178.971 176.300 -0.109 0.000 1.071 139 M CA 1.003 56.277 55.300 -0.045 0.000 1.093 139 M CB -1.660 30.943 32.600 0.004 0.000 1.345 139 M HN 0.422 nan 8.290 nan 0.000 0.403 140 C N 0.261 119.521 119.300 -0.068 0.000 2.359 140 C HA -0.239 4.221 4.460 0.000 0.000 0.277 140 C C 2.928 177.862 174.990 -0.093 0.000 1.192 140 C CA 1.790 60.774 59.018 -0.057 0.000 1.759 140 C CB -1.311 26.422 27.740 -0.011 0.000 2.038 140 C HN 0.653 nan 8.230 nan 0.000 0.448 141 A N 0.664 123.433 122.820 -0.086 0.000 1.881 141 A HA -0.255 4.065 4.320 0.000 0.000 0.219 141 A C 2.305 179.808 177.584 -0.135 0.000 1.215 141 A CA 3.536 55.516 52.037 -0.096 0.000 0.648 141 A CB -1.371 17.590 19.000 -0.065 0.000 0.832 141 A HN 0.833 nan 8.150 nan 0.000 0.455 142 S N -0.535 115.067 115.700 -0.164 0.000 2.359 142 S HA -0.196 4.274 4.470 0.000 0.000 0.224 142 S C 1.947 176.283 174.600 -0.440 0.000 1.035 142 S CA 1.888 59.917 58.200 -0.285 0.000 1.018 142 S CB -1.271 61.764 63.200 -0.276 0.000 0.876 142 S HN 0.648 nan 8.310 nan 0.000 0.448 143 T N 2.896 117.135 114.554 -0.526 0.000 2.544 143 T HA -0.138 4.212 4.350 0.000 0.000 0.264 143 T C 2.013 176.535 174.700 -0.297 0.000 1.096 143 T CA 1.843 63.502 62.100 -0.735 0.000 1.181 143 T CB -0.867 67.709 68.868 -0.486 0.000 0.864 143 T HN 0.238 nan 8.240 nan 0.000 0.415 144 V N 2.398 122.228 119.914 -0.139 0.000 2.220 144 V HA -0.297 3.823 4.120 0.000 0.000 0.250 144 V C 2.537 178.604 176.094 -0.046 0.000 1.056 144 V CA 2.389 64.670 62.300 -0.031 0.000 1.016 144 V CB -0.828 30.999 31.823 0.008 0.000 0.639 144 V HN 0.506 nan 8.190 nan 0.000 0.446 145 M N -0.625 118.923 119.600 -0.086 0.000 2.103 145 M HA -0.276 4.204 4.480 0.000 0.000 0.255 145 M C 2.157 178.413 176.300 -0.074 0.000 1.074 145 M CA 2.280 57.534 55.300 -0.077 0.000 1.090 145 M CB -0.474 32.069 32.600 -0.095 0.000 1.325 145 M HN 0.332 nan 8.290 nan 0.000 0.403 146 L N 0.026 121.175 121.223 -0.123 0.000 1.976 146 L HA -0.254 4.086 4.340 0.000 0.000 0.209 146 L C 2.516 179.406 176.870 0.034 0.000 1.071 146 L CA 1.234 56.037 54.840 -0.062 0.000 0.746 146 L CB -0.811 41.223 42.059 -0.041 0.000 0.890 146 L HN 0.359 nan 8.230 nan 0.000 0.432 147 L N -0.370 120.908 121.223 0.092 0.000 2.189 147 L HA -0.264 4.076 4.340 0.000 0.000 0.214 147 L C 2.689 179.590 176.870 0.053 0.000 1.097 147 L CA 1.180 56.082 54.840 0.103 0.000 0.764 147 L CB -0.641 41.500 42.059 0.137 0.000 0.900 147 L HN 0.320 nan 8.230 nan 0.000 0.436 148 A N -0.448 122.390 122.820 0.031 0.000 1.903 148 A HA 0.014 4.334 4.320 0.000 0.000 0.213 148 A C 2.117 179.710 177.584 0.015 0.000 1.185 148 A CA 0.847 52.896 52.037 0.020 0.000 0.628 148 A CB -0.234 18.772 19.000 0.011 0.000 0.830 148 A HN 0.351 nan 8.150 nan 0.000 0.446 149 L N -0.247 120.983 121.223 0.012 0.000 2.253 149 L HA 0.090 4.430 4.340 0.000 0.000 0.205 149 L C 0.124 177.008 176.870 0.022 0.000 1.078 149 L CA 0.025 54.874 54.840 0.015 0.000 0.805 149 L CB -0.231 41.836 42.059 0.014 0.000 0.963 149 L HN 0.048 nan 8.230 nan 0.000 0.459 150 V N 1.451 121.379 119.914 0.023 0.000 2.405 150 V HA 0.180 4.300 4.120 0.000 0.000 0.264 150 V C -1.945 174.168 176.094 0.030 0.000 1.048 150 V CA -1.452 60.866 62.300 0.029 0.000 0.966 150 V CB -0.188 31.650 31.823 0.026 0.000 1.015 150 V HN 0.022 nan 8.190 nan 0.000 0.477 151 P HA 0.269 nan 4.420 nan 0.000 0.274 151 P C -0.181 177.136 177.300 0.028 0.000 1.260 151 P CA -0.307 62.810 63.100 0.028 0.000 0.793 151 P CB 0.492 32.209 31.700 0.029 0.000 1.048 152 A N 0.432 123.266 122.820 0.023 0.000 2.440 152 A HA 0.462 4.782 4.320 0.000 0.000 0.251 152 A C 1.430 179.029 177.584 0.025 0.000 1.089 152 A CA 0.496 52.544 52.037 0.019 0.000 0.779 152 A CB -1.356 17.652 19.000 0.013 0.000 1.022 152 A HN 0.852 nan 8.150 nan 0.000 0.492 153 G N 1.603 110.419 108.800 0.026 0.000 2.189 153 G HA2 -0.070 3.890 3.960 0.000 0.000 0.267 153 G HA3 -0.070 3.890 3.960 0.000 0.000 0.267 153 G C 0.954 175.889 174.900 0.058 0.000 0.975 153 G CA 0.795 45.916 45.100 0.036 0.000 0.644 153 G HN 1.913 nan 8.290 nan 0.000 0.537 154 G N -0.875 107.962 108.800 0.062 0.000 2.636 154 G HA2 0.486 4.446 3.960 0.000 0.000 0.246 154 G HA3 0.486 4.446 3.960 0.000 0.000 0.246 154 G C -0.318 174.668 174.900 0.143 0.000 1.216 154 G CA 0.321 45.474 45.100 0.089 0.000 0.854 154 G HN 0.715 nan 8.290 nan 0.000 0.572 155 H N -0.688 118.407 119.070 0.043 0.000 2.529 155 H HA 0.681 5.237 4.556 0.000 0.000 0.348 155 H C -0.547 174.825 175.328 0.073 0.000 1.152 155 H CA -0.893 55.187 56.048 0.054 0.000 1.202 155 H CB 1.475 31.270 29.762 0.055 0.000 1.562 155 H HN 0.414 nan 8.280 nan 0.000 0.515 156 I N 4.131 124.425 120.570 -0.459 0.000 2.934 156 I HA 0.531 4.701 4.170 0.000 0.000 0.306 156 I C -1.530 174.401 176.117 -0.310 0.000 1.110 156 I CA -1.003 60.154 61.300 -0.237 0.000 1.019 156 I CB 1.975 39.914 38.000 -0.100 0.000 1.227 156 I HN 0.391 nan 8.210 nan 0.000 0.434 157 V N 4.551 124.460 119.914 -0.010 0.000 2.531 157 V HA 0.585 4.705 4.120 0.000 0.000 0.301 157 V C -0.035 176.151 176.094 0.154 0.000 1.034 157 V CA -0.288 62.097 62.300 0.142 0.000 0.865 157 V CB 1.688 33.728 31.823 0.362 0.000 0.995 157 V HN 0.904 nan 8.190 nan 0.000 0.424 158 T N 0.215 114.836 114.554 0.112 0.000 2.864 158 T HA 0.724 5.074 4.350 0.000 0.000 0.289 158 T C -0.034 174.724 174.700 0.096 0.000 1.082 158 T CA -0.283 61.827 62.100 0.017 0.000 1.009 158 T CB 2.040 70.958 68.868 0.082 0.000 1.234 158 T HN 0.756 nan 8.240 nan 0.000 0.526 159 T N -1.675 112.898 114.554 0.033 0.000 2.881 159 T HA 0.419 4.769 4.350 0.000 0.000 0.278 159 T C 1.669 176.401 174.700 0.054 0.000 0.982 159 T CA 0.122 62.270 62.100 0.080 0.000 0.989 159 T CB 0.807 69.707 68.868 0.054 0.000 1.058 159 T HN 1.001 nan 8.240 nan 0.000 0.529 160 T N -2.218 112.375 114.554 0.064 0.000 2.942 160 T HA 0.001 4.351 4.350 0.000 0.000 0.265 160 T C 0.787 175.450 174.700 -0.062 0.000 1.062 160 T CA 0.883 62.997 62.100 0.024 0.000 1.139 160 T CB -0.688 68.255 68.868 0.125 0.000 0.883 160 T HN 0.612 nan 8.240 nan 0.000 0.468 161 D N 1.069 121.477 120.400 0.014 0.000 3.085 161 D HA 0.308 4.948 4.640 0.000 0.000 0.243 161 D C -0.433 175.877 176.300 0.017 0.000 1.232 161 D CA -0.215 53.800 54.000 0.024 0.000 0.913 161 D CB -0.699 40.155 40.800 0.090 0.000 1.108 161 D HN 0.410 nan 8.370 nan 0.000 0.468 162 C N 0.818 120.116 119.300 -0.003 0.000 2.500 162 C HA 0.207 4.667 4.460 0.000 0.000 0.367 162 C C 0.166 175.227 174.990 0.118 0.000 1.283 162 C CA -0.770 58.286 59.018 0.064 0.000 2.456 162 C CB 0.065 27.841 27.740 0.060 0.000 2.457 162 C HN 0.441 nan 8.230 nan 0.000 0.632 163 Y N 2.226 122.567 120.300 0.069 0.000 2.377 163 Y HA 0.332 4.882 4.550 0.000 0.000 0.330 163 Y C 1.331 177.258 175.900 0.045 0.000 1.108 163 Y CA -0.338 57.810 58.100 0.080 0.000 1.308 163 Y CB 0.200 38.727 38.460 0.111 0.000 1.216 163 Y HN 0.746 nan 8.280 nan 0.000 0.518 164 R N 3.786 124.009 120.500 -0.462 0.000 2.293 164 R HA -0.345 3.995 4.340 0.000 0.000 0.228 164 R C 1.841 177.769 176.300 -0.621 0.000 1.105 164 R CA 2.944 58.705 56.100 -0.566 0.000 0.860 164 R CB -0.540 29.386 30.300 -0.624 0.000 0.923 164 R HN 0.844 nan 8.270 nan 0.000 0.414 165 K N -1.003 118.828 120.400 -0.949 0.000 2.020 165 K HA -0.103 4.217 4.320 0.000 0.000 0.212 165 K C 2.153 178.613 176.600 -0.234 0.000 1.050 165 K CA 2.403 58.408 56.287 -0.470 0.000 0.929 165 K CB -0.806 31.494 32.500 -0.333 0.000 0.714 165 K HN 0.425 nan 8.250 nan 0.000 0.443 166 T N 0.407 114.833 114.554 -0.214 0.000 2.760 166 T HA -0.226 4.124 4.350 0.000 0.000 0.269 166 T C 1.811 176.529 174.700 0.031 0.000 1.047 166 T CA 1.806 63.912 62.100 0.011 0.000 1.139 166 T CB -0.230 68.750 68.868 0.187 0.000 0.855 166 T HN 0.143 nan 8.240 nan 0.000 0.471 167 R N 0.896 121.375 120.500 -0.035 0.000 2.064 167 R HA 0.115 4.455 4.340 0.000 0.000 0.228 167 R C 2.286 178.597 176.300 0.019 0.000 1.144 167 R CA 1.324 57.420 56.100 -0.007 0.000 0.932 167 R CB -0.984 29.280 30.300 -0.061 0.000 0.833 167 R HN 0.391 nan 8.270 nan 0.000 0.429 168 I N 0.278 120.838 120.570 -0.017 0.000 2.113 168 I HA -0.376 3.794 4.170 0.000 0.000 0.242 168 I C 2.157 178.302 176.117 0.045 0.000 1.057 168 I CA 2.022 63.322 61.300 -0.000 0.000 1.314 168 I CB -0.460 37.523 38.000 -0.029 0.000 1.022 168 I HN 0.200 nan 8.210 nan 0.000 0.408 169 F N 1.601 121.510 119.950 -0.069 0.000 2.043 169 F HA -0.285 4.242 4.527 0.000 0.000 0.297 169 F C 2.355 178.122 175.800 -0.055 0.000 1.121 169 F CA 2.042 60.007 58.000 -0.058 0.000 1.199 169 F CB -0.294 38.667 39.000 -0.066 0.000 0.968 169 F HN -0.088 nan 8.300 nan 0.000 0.478 170 I N 0.032 120.728 120.570 0.209 0.000 2.454 170 I HA -0.251 3.919 4.170 0.000 0.000 0.254 170 I C 1.982 178.084 176.117 -0.024 0.000 1.156 170 I CA 1.562 62.910 61.300 0.079 0.000 1.433 170 I CB -0.550 37.510 38.000 0.100 0.000 1.082 170 I HN 0.323 nan 8.210 nan 0.000 0.432 171 E N -0.255 119.935 120.200 -0.017 0.000 2.340 171 E HA -0.068 4.282 4.350 0.000 0.000 0.194 171 E C 1.987 178.557 176.600 -0.051 0.000 0.996 171 E CA 1.326 57.715 56.400 -0.019 0.000 0.869 171 E CB 0.302 30.008 29.700 0.011 0.000 0.835 171 E HN 0.571 nan 8.360 nan 0.000 0.493 172 T N -1.987 112.511 114.554 -0.094 0.000 2.987 172 T HA 0.105 4.455 4.350 0.000 0.000 0.248 172 T C 1.704 176.299 174.700 -0.175 0.000 0.997 172 T CA -0.172 61.865 62.100 -0.105 0.000 1.013 172 T CB 0.195 69.018 68.868 -0.074 0.000 1.077 172 T HN -0.119 nan 8.240 nan 0.000 0.483 173 I N 1.660 122.034 120.570 -0.326 0.000 2.499 173 I HA 0.296 4.466 4.170 0.000 0.000 0.243 173 I C 2.534 178.416 176.117 -0.392 0.000 1.085 173 I CA 0.323 61.365 61.300 -0.430 0.000 1.422 173 I CB -1.495 36.034 38.000 -0.784 0.000 1.165 173 I HN 0.204 nan 8.210 nan 0.000 0.440 174 L N 1.747 122.672 121.223 -0.497 0.000 2.064 174 L HA -0.193 4.147 4.340 0.000 0.000 0.216 174 L C -0.262 176.525 176.870 -0.138 0.000 1.077 174 L CA 1.833 56.512 54.840 -0.269 0.000 0.766 174 L CB -2.228 39.726 42.059 -0.175 0.000 0.890 174 L HN 0.210 nan 8.230 nan 0.000 0.435 175 P HA -0.193 nan 4.420 nan 0.000 0.219 175 P C 1.208 178.474 177.300 -0.056 0.000 1.146 175 P CA 1.420 64.484 63.100 -0.059 0.000 0.808 175 P CB -0.085 31.587 31.700 -0.048 0.000 0.779 176 K N -0.649 119.701 120.400 -0.084 0.000 2.280 176 K HA 0.017 4.337 4.320 0.000 0.000 0.202 176 K C 1.754 178.325 176.600 -0.048 0.000 1.047 176 K CA 1.014 57.262 56.287 -0.065 0.000 0.942 176 K CB -0.211 32.240 32.500 -0.082 0.000 0.739 176 K HN 0.235 nan 8.250 nan 0.000 0.457 177 M N -0.364 119.204 119.600 -0.052 0.000 2.493 177 M HA 0.153 4.633 4.480 0.000 0.000 0.244 177 M C 0.688 176.981 176.300 -0.012 0.000 1.182 177 M CA 0.292 55.575 55.300 -0.029 0.000 0.981 177 M CB 0.707 33.289 32.600 -0.029 0.000 1.551 177 M HN 0.289 nan 8.290 nan 0.000 0.476 178 G N 2.224 111.017 108.800 -0.012 0.000 2.168 178 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 178 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 178 G C 0.109 175.022 174.900 0.022 0.000 0.997 178 G CA -0.025 45.078 45.100 0.005 0.000 0.708 178 G HN 0.548 nan 8.290 nan 0.000 0.520 179 I N 1.927 122.505 120.570 0.013 0.000 2.308 179 I HA 0.280 4.450 4.170 0.000 0.000 0.293 179 I C 1.082 177.231 176.117 0.052 0.000 1.078 179 I CA 0.128 61.449 61.300 0.034 0.000 1.292 179 I CB 1.056 39.062 38.000 0.009 0.000 1.423 179 I HN 0.187 nan 8.210 nan 0.000 0.493 180 T N 5.341 119.973 114.554 0.132 0.000 2.922 180 T HA 0.766 5.116 4.350 0.000 0.000 0.285 180 T C -0.320 174.490 174.700 0.185 0.000 1.005 180 T CA -0.421 61.798 62.100 0.198 0.000 1.061 180 T CB 1.271 70.290 68.868 0.252 0.000 1.007 180 T HN 0.673 nan 8.240 nan 0.000 0.502 181 A N 2.326 125.211 122.820 0.109 0.000 2.515 181 A HA 0.736 5.056 4.320 0.000 0.000 0.296 181 A C -0.366 177.273 177.584 0.091 0.000 1.094 181 A CA -0.798 51.167 52.037 -0.120 0.000 0.718 181 A CB 1.839 20.802 19.000 -0.061 0.000 1.307 181 A HN 0.789 nan 8.150 nan 0.000 0.408 182 T N 1.188 115.747 114.554 0.007 0.000 2.809 182 T HA 0.512 4.862 4.350 0.000 0.000 0.284 182 T C -0.837 173.940 174.700 0.129 0.000 0.992 182 T CA -0.235 61.966 62.100 0.168 0.000 0.957 182 T CB 1.080 70.120 68.868 0.287 0.000 0.942 182 T HN 0.523 nan 8.240 nan 0.000 0.439 183 V N 6.199 126.191 119.914 0.131 0.000 2.318 183 V HA 0.481 4.601 4.120 0.000 0.000 0.271 183 V C 0.330 176.507 176.094 0.138 0.000 1.030 183 V CA -0.780 61.596 62.300 0.128 0.000 0.844 183 V CB -0.009 31.886 31.823 0.121 0.000 1.015 183 V HN 0.808 nan 8.190 nan 0.000 0.460 184 I N 0.529 121.190 120.570 0.152 0.000 2.863 184 I HA 0.657 4.827 4.170 0.000 0.000 0.311 184 I C -0.068 176.130 176.117 0.134 0.000 1.026 184 I CA -0.680 60.703 61.300 0.138 0.000 1.077 184 I CB 1.801 39.886 38.000 0.140 0.000 1.262 184 I HN 0.478 nan 8.210 nan 0.000 0.461 185 D N 3.754 124.220 120.400 0.110 0.000 2.345 185 D HA 0.207 4.847 4.640 0.000 0.000 0.247 185 D C -1.841 174.522 176.300 0.105 0.000 1.108 185 D CA -1.548 52.513 54.000 0.100 0.000 0.894 185 D CB 1.994 42.841 40.800 0.078 0.000 1.203 185 D HN 0.341 nan 8.370 nan 0.000 0.430 186 P HA -0.183 nan 4.420 nan 0.000 0.216 186 P C 0.799 178.153 177.300 0.090 0.000 1.154 186 P CA 1.824 64.992 63.100 0.112 0.000 0.865 186 P CB 0.159 31.917 31.700 0.096 0.000 0.789 187 A N -0.600 122.265 122.820 0.074 0.000 1.874 187 A HA -0.110 4.210 4.320 0.000 0.000 0.214 187 A C 1.422 179.035 177.584 0.048 0.000 1.189 187 A CA 0.816 52.891 52.037 0.063 0.000 0.615 187 A CB -1.459 17.581 19.000 0.067 0.000 0.830 187 A HN 0.090 nan 8.150 nan 0.000 0.443 188 D N 0.941 121.370 120.400 0.049 0.000 2.552 188 D HA 0.035 4.675 4.640 0.000 0.000 0.274 188 D C 0.981 177.292 176.300 0.019 0.000 1.406 188 D CA 0.257 54.279 54.000 0.038 0.000 1.311 188 D CB 0.050 40.877 40.800 0.047 0.000 1.146 188 D HN 0.061 nan 8.370 nan 0.000 0.541 189 V N 3.271 123.188 119.914 0.004 0.000 2.809 189 V HA -0.073 4.047 4.120 0.000 0.000 0.256 189 V C 2.429 178.507 176.094 -0.026 0.000 1.080 189 V CA 1.607 63.890 62.300 -0.028 0.000 1.102 189 V CB -0.155 31.652 31.823 -0.028 0.000 0.705 189 V HN 0.610 nan 8.190 nan 0.000 0.475 190 G N 0.140 108.937 108.800 -0.005 0.000 2.433 190 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 190 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 190 G C 1.813 176.714 174.900 0.003 0.000 1.186 190 G CA 1.037 46.136 45.100 -0.001 0.000 0.779 190 G HN 0.567 nan 8.290 nan 0.000 0.543 191 A N 0.648 123.476 122.820 0.014 0.000 1.873 191 A HA -0.082 4.238 4.320 0.000 0.000 0.218 191 A C 2.408 180.004 177.584 0.021 0.000 1.193 191 A CA 1.989 54.044 52.037 0.029 0.000 0.629 191 A CB -0.680 18.349 19.000 0.048 0.000 0.826 191 A HN 0.535 nan 8.150 nan 0.000 0.447 192 L N -0.039 121.177 121.223 -0.011 0.000 1.971 192 L HA -0.227 4.113 4.340 0.000 0.000 0.215 192 L C 2.395 179.238 176.870 -0.046 0.000 1.072 192 L CA 2.955 57.758 54.840 -0.061 0.000 0.758 192 L CB -0.773 41.168 42.059 -0.196 0.000 0.889 192 L HN 0.625 nan 8.230 nan 0.000 0.433 193 E N -0.983 119.189 120.200 -0.047 0.000 2.130 193 E HA -0.288 4.062 4.350 0.000 0.000 0.196 193 E C 2.143 178.740 176.600 -0.004 0.000 0.998 193 E CA 1.686 58.069 56.400 -0.029 0.000 0.806 193 E CB -0.281 29.404 29.700 -0.025 0.000 0.738 193 E HN 0.494 nan 8.360 nan 0.000 0.459 194 L N 0.736 121.962 121.223 0.006 0.000 1.973 194 L HA -0.047 4.294 4.340 0.000 0.000 0.208 194 L C 2.358 179.245 176.870 0.029 0.000 1.073 194 L CA 2.374 57.225 54.840 0.017 0.000 0.746 194 L CB -1.044 41.028 42.059 0.022 0.000 0.891 194 L HN 0.143 nan 8.230 nan 0.000 0.433 195 A N -0.270 122.578 122.820 0.047 0.000 1.958 195 A HA -0.224 4.096 4.320 0.000 0.000 0.221 195 A C 2.224 179.854 177.584 0.078 0.000 1.178 195 A CA 2.039 54.123 52.037 0.079 0.000 0.642 195 A CB -1.109 17.968 19.000 0.128 0.000 0.816 195 A HN 0.504 nan 8.150 nan 0.000 0.453 196 L N 0.270 121.526 121.223 0.055 0.000 2.129 196 L HA -0.187 4.153 4.340 0.000 0.000 0.212 196 L C 1.971 178.867 176.870 0.043 0.000 1.087 196 L CA 1.843 56.714 54.840 0.050 0.000 0.757 196 L CB -1.349 40.720 42.059 0.017 0.000 0.896 196 L HN 0.501 nan 8.230 nan 0.000 0.434 197 N N -1.481 117.237 118.700 0.030 0.000 2.387 197 N HA -0.066 4.674 4.740 0.000 0.000 0.176 197 N C 1.628 177.149 175.510 0.017 0.000 1.022 197 N CA 0.354 53.417 53.050 0.022 0.000 0.883 197 N CB 0.235 38.730 38.487 0.015 0.000 1.019 197 N HN 0.477 nan 8.380 nan 0.000 0.435 198 Q N 1.222 121.032 119.800 0.016 0.000 1.921 198 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 198 Q C 0.481 176.473 176.000 -0.014 0.000 0.994 198 Q CA 1.399 57.203 55.803 0.001 0.000 0.857 198 Q CB -0.004 28.734 28.738 -0.000 0.000 0.925 198 Q HN 0.171 nan 8.270 nan 0.000 0.421 199 K N 0.433 120.818 120.400 -0.025 0.000 2.399 199 K HA 0.203 4.523 4.320 0.000 0.000 0.247 199 K C -0.142 176.470 176.600 0.020 0.000 1.036 199 K CA -0.519 55.732 56.287 -0.060 0.000 0.977 199 K CB 0.543 32.894 32.500 -0.249 0.000 1.272 199 K HN -0.214 nan 8.250 nan 0.000 0.501 200 K N 1.992 122.414 120.400 0.035 0.000 2.356 200 K HA 0.186 4.506 4.320 0.000 0.000 0.243 200 K C -1.180 175.506 176.600 0.144 0.000 1.072 200 K CA -0.307 56.026 56.287 0.076 0.000 1.014 200 K CB 0.379 32.910 32.500 0.053 0.000 1.523 200 K HN 0.357 nan 8.250 nan 0.000 0.455 201 V N 4.278 124.296 119.914 0.174 0.000 2.529 201 V HA -0.035 4.085 4.120 0.000 0.000 0.292 201 V C 1.300 177.479 176.094 0.141 0.000 1.028 201 V CA 0.235 62.656 62.300 0.201 0.000 1.074 201 V CB 0.630 32.568 31.823 0.192 0.000 0.958 201 V HN 0.693 nan 8.190 nan 0.000 0.481 202 N N 3.008 121.783 118.700 0.125 0.000 2.368 202 N HA 0.310 5.050 4.740 0.000 0.000 0.176 202 N C -0.048 175.522 175.510 0.100 0.000 1.021 202 N CA 0.283 53.390 53.050 0.095 0.000 0.888 202 N CB 0.420 38.953 38.487 0.077 0.000 0.995 202 N HN 0.668 nan 8.380 nan 0.000 0.437 203 L N -1.309 119.985 121.223 0.117 0.000 2.592 203 L HA 0.424 4.764 4.340 0.000 0.000 0.258 203 L C -2.017 174.981 176.870 0.214 0.000 0.926 203 L CA -0.926 54.006 54.840 0.154 0.000 0.885 203 L CB 1.215 43.339 42.059 0.109 0.000 1.380 203 L HN -0.158 nan 8.230 nan 0.000 0.415 204 F N 5.238 125.255 119.950 0.111 0.000 2.415 204 F HA 0.705 5.232 4.527 0.000 0.000 0.348 204 F C -1.483 174.422 175.800 0.175 0.000 1.119 204 F CA -0.820 57.248 58.000 0.113 0.000 1.069 204 F CB 1.336 40.383 39.000 0.079 0.000 1.124 204 F HN 0.453 nan 8.300 nan 0.000 0.472 205 F N 5.743 125.253 119.950 -0.734 0.000 2.547 205 F HA 0.664 5.191 4.527 0.000 0.000 0.316 205 F C -0.905 174.471 175.800 -0.706 0.000 1.121 205 F CA -0.083 57.576 58.000 -0.569 0.000 0.911 205 F CB 1.819 40.669 39.000 -0.250 0.000 1.179 205 F HN 0.649 nan 8.300 nan 0.000 0.443 206 T N 3.830 117.552 114.554 -1.386 0.000 2.733 206 T HA 0.347 4.697 4.350 0.000 0.000 0.312 206 T C -2.057 172.176 174.700 -0.779 0.000 1.590 206 T CA -0.753 60.757 62.100 -0.984 0.000 1.005 206 T CB 1.442 69.961 68.868 -0.581 0.000 1.528 206 T HN 0.770 nan 8.240 nan 0.000 0.496 207 E N 0.816 120.754 120.200 -0.436 0.000 2.191 207 E HA 0.678 5.028 4.350 0.000 0.000 0.274 207 E C -1.052 175.485 176.600 -0.105 0.000 0.948 207 E CA -1.037 55.222 56.400 -0.235 0.000 0.802 207 E CB 1.945 31.593 29.700 -0.087 0.000 1.137 207 E HN 0.412 nan 8.360 nan 0.000 0.397 208 S N 2.907 118.572 115.700 -0.058 0.000 2.720 208 S HA 0.385 4.855 4.470 0.000 0.000 0.278 208 S C -2.754 171.857 174.600 0.017 0.000 1.172 208 S CA -1.389 56.799 58.200 -0.019 0.000 1.019 208 S CB 1.032 64.220 63.200 -0.020 0.000 1.049 208 S HN 0.297 nan 8.310 nan 0.000 0.483 209 P HA 0.229 nan 4.420 nan 0.000 0.271 209 P C 0.026 177.278 177.300 -0.080 0.000 1.244 209 P CA -0.113 62.962 63.100 -0.043 0.000 0.793 209 P CB 0.444 32.080 31.700 -0.105 0.000 0.984 210 T N -0.019 114.457 114.554 -0.131 0.000 2.897 210 T HA 0.323 4.673 4.350 0.000 0.000 0.278 210 T C -0.347 174.155 174.700 -0.329 0.000 0.981 210 T CA -0.572 61.454 62.100 -0.123 0.000 0.973 210 T CB 0.015 68.871 68.868 -0.021 0.000 1.092 210 T HN 0.430 nan 8.240 nan 0.000 0.543 211 N N 0.449 119.040 118.700 -0.180 0.000 2.314 211 N HA 0.466 5.206 4.740 0.000 0.000 0.294 211 N C -2.245 173.129 175.510 -0.227 0.000 1.029 211 N CA -1.904 51.008 53.050 -0.230 0.000 0.845 211 N CB 2.147 40.701 38.487 0.112 0.000 1.321 211 N HN 0.231 nan 8.380 nan 0.000 0.481 212 P HA 0.185 nan 4.420 nan 0.000 0.275 212 P C -0.112 176.817 177.300 -0.618 0.000 1.310 212 P CA 0.054 62.817 63.100 -0.562 0.000 0.904 212 P CB 0.075 31.447 31.700 -0.547 0.000 1.381 213 F N 0.523 120.312 119.950 -0.268 0.000 2.804 213 F HA 0.206 4.733 4.527 0.000 0.000 0.303 213 F C 1.222 176.990 175.800 -0.052 0.000 1.154 213 F CA -0.166 57.669 58.000 -0.275 0.000 1.401 213 F CB -1.143 37.649 39.000 -0.347 0.000 1.106 213 F HN -0.293 nan 8.300 nan 0.000 0.568 214 L N -0.354 120.821 121.223 -0.079 0.000 3.742 214 L HA -0.315 4.025 4.340 0.000 0.000 0.431 214 L C 0.570 177.515 176.870 0.126 0.000 1.220 214 L CA 0.182 54.958 54.840 -0.106 0.000 0.863 214 L CB -1.792 40.206 42.059 -0.101 0.000 1.751 214 L HN 0.108 nan 8.230 nan 0.000 0.922 215 R N -0.330 120.269 120.500 0.164 0.000 2.738 215 R HA 0.494 4.834 4.340 0.000 0.000 0.268 215 R C 0.051 176.420 176.300 0.115 0.000 1.062 215 R CA -0.143 56.094 56.100 0.230 0.000 1.158 215 R CB 0.888 31.281 30.300 0.155 0.000 1.046 215 R HN 0.289 nan 8.270 nan 0.000 0.493 216 C N 0.774 120.148 119.300 0.123 0.000 2.614 216 C HA 0.532 4.992 4.460 0.000 0.000 0.320 216 C C -0.006 175.009 174.990 0.041 0.000 1.200 216 C CA -0.775 58.268 59.018 0.043 0.000 1.700 216 C CB 2.027 29.767 27.740 -0.000 0.000 2.275 216 C HN 0.458 nan 8.230 nan 0.000 0.492 217 V N 1.943 121.874 119.914 0.029 0.000 2.417 217 V HA 0.237 4.357 4.120 0.000 0.000 0.291 217 V C 0.009 176.109 176.094 0.010 0.000 1.024 217 V CA -0.017 62.308 62.300 0.043 0.000 0.861 217 V CB 1.596 33.480 31.823 0.102 0.000 0.985 217 V HN 0.913 nan 8.190 nan 0.000 0.436 218 D N 4.692 125.085 120.400 -0.012 0.000 2.542 218 D HA 0.048 4.688 4.640 0.000 0.000 0.242 218 D C 1.244 177.529 176.300 -0.025 0.000 1.207 218 D CA 0.397 54.377 54.000 -0.033 0.000 1.172 218 D CB 0.146 40.922 40.800 -0.041 0.000 1.126 218 D HN 0.503 nan 8.370 nan 0.000 0.500 219 I N 1.583 122.146 120.570 -0.013 0.000 2.091 219 I HA -0.335 3.835 4.170 0.000 0.000 0.240 219 I C 2.409 178.502 176.117 -0.040 0.000 1.046 219 I CA 1.369 62.664 61.300 -0.007 0.000 1.306 219 I CB -0.194 37.803 38.000 -0.005 0.000 1.018 219 I HN 0.425 nan 8.210 nan 0.000 0.404 220 E N 0.543 120.717 120.200 -0.043 0.000 2.114 220 E HA -0.298 4.052 4.350 0.000 0.000 0.199 220 E C 2.154 178.710 176.600 -0.074 0.000 1.008 220 E CA 1.784 58.150 56.400 -0.056 0.000 0.810 220 E CB -0.096 29.580 29.700 -0.039 0.000 0.739 220 E HN 0.308 nan 8.360 nan 0.000 0.456 221 L N 0.526 121.711 121.223 -0.063 0.000 1.961 221 L HA -0.170 4.170 4.340 0.000 0.000 0.210 221 L C 2.423 179.231 176.870 -0.104 0.000 1.072 221 L CA 1.577 56.376 54.840 -0.069 0.000 0.749 221 L CB -1.030 40.998 42.059 -0.052 0.000 0.889 221 L HN 0.023 nan 8.230 nan 0.000 0.432 222 V N -0.439 119.405 119.914 -0.116 0.000 2.233 222 V HA -0.387 3.733 4.120 0.000 0.000 0.252 222 V C 2.683 178.663 176.094 -0.191 0.000 1.063 222 V CA 2.173 64.362 62.300 -0.185 0.000 1.032 222 V CB -1.331 30.379 31.823 -0.188 0.000 0.645 222 V HN 0.588 nan 8.190 nan 0.000 0.446 223 S N -1.129 114.462 115.700 -0.182 0.000 2.381 223 S HA -0.361 4.109 4.470 0.000 0.000 0.230 223 S C 2.062 176.379 174.600 -0.472 0.000 1.052 223 S CA 2.416 60.398 58.200 -0.364 0.000 1.068 223 S CB -0.381 62.617 63.200 -0.336 0.000 0.918 223 S HN 0.589 nan 8.310 nan 0.000 0.448 224 K N 0.437 120.682 120.400 -0.258 0.000 2.009 224 K HA -0.066 4.254 4.320 0.000 0.000 0.210 224 K C 2.091 178.640 176.600 -0.086 0.000 1.049 224 K CA 1.377 57.575 56.287 -0.148 0.000 0.929 224 K CB -0.309 32.141 32.500 -0.084 0.000 0.714 224 K HN 0.280 nan 8.250 nan 0.000 0.440 225 L N 0.385 121.552 121.223 -0.093 0.000 1.971 225 L HA -0.338 4.002 4.340 0.000 0.000 0.215 225 L C 2.726 179.578 176.870 -0.029 0.000 1.072 225 L CA 1.497 56.299 54.840 -0.064 0.000 0.758 225 L CB -0.643 41.356 42.059 -0.100 0.000 0.889 225 L HN 0.438 nan 8.230 nan 0.000 0.433 226 C N -0.904 118.369 119.300 -0.046 0.000 2.413 226 C HA -0.223 4.237 4.460 0.000 0.000 0.278 226 C C 2.572 177.667 174.990 0.175 0.000 1.224 226 C CA 0.781 59.831 59.018 0.054 0.000 1.732 226 C CB -1.413 26.380 27.740 0.089 0.000 2.050 226 C HN 0.508 nan 8.230 nan 0.000 0.463 227 H N -0.323 118.757 119.070 0.016 0.000 2.518 227 H HA -0.168 4.388 4.556 0.000 0.000 0.294 227 H C 2.146 177.484 175.328 0.016 0.000 1.083 227 H CA 1.035 57.097 56.048 0.022 0.000 1.264 227 H CB -0.086 29.688 29.762 0.021 0.000 1.370 227 H HN 0.646 nan 8.280 nan 0.000 0.560 228 E N 0.575 120.853 120.200 0.130 0.000 2.285 228 E HA -0.073 4.277 4.350 0.000 0.000 0.194 228 E C 1.209 177.842 176.600 0.056 0.000 0.997 228 E CA 0.478 56.921 56.400 0.071 0.000 0.845 228 E CB 0.396 30.120 29.700 0.041 0.000 0.782 228 E HN 0.267 nan 8.360 nan 0.000 0.491 229 K N -1.052 119.386 120.400 0.063 0.000 2.373 229 K HA 0.174 4.494 4.320 0.000 0.000 0.202 229 K C 0.785 177.419 176.600 0.057 0.000 1.025 229 K CA 0.623 56.942 56.287 0.053 0.000 1.115 229 K CB 1.514 34.045 32.500 0.051 0.000 0.858 229 K HN 0.209 nan 8.250 nan 0.000 0.525 230 G N 1.499 110.334 108.800 0.060 0.000 2.179 230 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 230 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 230 G C 0.377 175.309 174.900 0.054 0.000 0.977 230 G CA 0.289 45.412 45.100 0.039 0.000 0.641 230 G HN 0.518 nan 8.290 nan 0.000 0.533 231 A N -0.383 122.495 122.820 0.098 0.000 2.351 231 A HA 0.761 5.081 4.320 0.000 0.000 0.257 231 A C 0.447 178.125 177.584 0.157 0.000 1.087 231 A CA 0.027 52.141 52.037 0.130 0.000 0.798 231 A CB 0.532 19.625 19.000 0.155 0.000 1.033 231 A HN 0.843 nan 8.150 nan 0.000 0.488 232 L N 1.252 122.569 121.223 0.156 0.000 2.334 232 L HA 0.518 4.858 4.340 0.000 0.000 0.275 232 L C -0.668 176.352 176.870 0.250 0.000 1.036 232 L CA -0.673 54.264 54.840 0.162 0.000 0.807 232 L CB 1.866 43.986 42.059 0.102 0.000 1.231 232 L HN 0.422 nan 8.230 nan 0.000 0.438 233 V N 1.616 121.699 119.914 0.282 0.000 2.409 233 V HA 0.324 4.444 4.120 0.000 0.000 0.291 233 V C -0.644 175.565 176.094 0.193 0.000 1.020 233 V CA -0.593 61.882 62.300 0.290 0.000 0.848 233 V CB 1.638 33.638 31.823 0.294 0.000 0.990 233 V HN 0.843 nan 8.190 nan 0.000 0.430 234 C N 7.563 126.948 119.300 0.143 0.000 2.364 234 C HA 0.705 5.165 4.460 0.000 0.000 0.324 234 C C -0.725 174.211 174.990 -0.090 0.000 1.234 234 C CA -0.462 58.623 59.018 0.111 0.000 1.417 234 C CB -0.046 27.868 27.740 0.290 0.000 2.101 234 C HN 0.723 nan 8.230 nan 0.000 0.466 235 I N 5.178 125.689 120.570 -0.099 0.000 2.404 235 I HA 0.321 4.491 4.170 0.000 0.000 0.293 235 I C 0.044 176.022 176.117 -0.232 0.000 0.992 235 I CA -0.043 61.129 61.300 -0.215 0.000 1.149 235 I CB 1.548 39.484 38.000 -0.106 0.000 1.315 235 I HN 0.655 nan 8.210 nan 0.000 0.446 236 D N 5.178 125.381 120.400 -0.328 0.000 2.522 236 D HA 0.230 4.870 4.640 0.000 0.000 0.218 236 D C 1.101 177.282 176.300 -0.199 0.000 1.149 236 D CA -0.215 53.645 54.000 -0.234 0.000 0.981 236 D CB 0.545 41.238 40.800 -0.178 0.000 1.041 236 D HN 0.746 nan 8.370 nan 0.000 0.518 237 G N 2.201 110.800 108.800 -0.336 0.000 3.340 237 G HA2 -0.089 3.871 3.960 0.000 0.000 0.240 237 G HA3 -0.089 3.871 3.960 0.000 0.000 0.240 237 G C 1.361 176.189 174.900 -0.120 0.000 1.327 237 G CA -0.037 44.932 45.100 -0.218 0.000 1.170 237 G HN 0.381 nan 8.290 nan 0.000 0.520 238 T N 0.981 115.507 114.554 -0.047 0.000 2.570 238 T HA -0.228 4.122 4.350 0.000 0.000 0.266 238 T C 1.911 176.833 174.700 0.370 0.000 1.071 238 T CA 1.405 63.615 62.100 0.185 0.000 1.172 238 T CB -0.337 68.576 68.868 0.074 0.000 0.864 238 T HN 0.335 nan 8.240 nan 0.000 0.421 239 F N 1.349 121.510 119.950 0.352 0.000 2.161 239 F HA -0.059 4.468 4.527 0.000 0.000 0.300 239 F C 2.516 178.425 175.800 0.181 0.000 1.089 239 F CA 0.915 59.162 58.000 0.411 0.000 1.282 239 F CB -0.690 38.425 39.000 0.192 0.000 1.010 239 F HN 0.161 nan 8.300 nan 0.000 0.485 240 A N -1.158 121.826 122.820 0.273 0.000 1.841 240 A HA 0.036 4.356 4.320 0.000 0.000 0.214 240 A C 0.892 178.475 177.584 -0.003 0.000 1.195 240 A CA 1.649 53.744 52.037 0.096 0.000 0.611 240 A CB -0.773 18.276 19.000 0.081 0.000 0.835 240 A HN 0.278 nan 8.150 nan 0.000 0.443 241 T N -1.464 113.169 114.554 0.132 0.000 0.542 241 T HA -0.056 4.294 4.350 0.000 0.000 0.774 241 T C -2.289 172.423 174.700 0.019 0.000 0.992 241 T CA 0.077 62.192 62.100 0.025 0.000 4.076 241 T CB -0.511 68.227 68.868 -0.216 0.000 2.302 241 T HN 0.242 nan 8.240 nan 0.000 0.398 242 P HA -0.075 nan 4.420 nan 0.000 0.221 242 P C 1.528 178.797 177.300 -0.052 0.000 1.141 242 P CA 1.078 64.144 63.100 -0.055 0.000 0.794 242 P CB 0.057 31.668 31.700 -0.149 0.000 0.764 243 L N -0.987 120.193 121.223 -0.073 0.000 2.127 243 L HA 0.007 4.347 4.340 0.000 0.000 0.203 243 L C 1.869 178.691 176.870 -0.080 0.000 1.080 243 L CA 1.106 55.903 54.840 -0.071 0.000 0.768 243 L CB -0.739 41.280 42.059 -0.068 0.000 0.924 243 L HN -0.063 nan 8.230 nan 0.000 0.444 244 N N 0.283 118.924 118.700 -0.098 0.000 2.461 244 N HA -0.022 4.718 4.740 0.000 0.000 0.188 244 N C -0.038 175.406 175.510 -0.111 0.000 1.134 244 N CA 0.224 53.195 53.050 -0.131 0.000 0.878 244 N CB 0.319 38.708 38.487 -0.163 0.000 0.972 244 N HN 0.523 nan 8.380 nan 0.000 0.456 245 Q N -1.586 118.178 119.800 -0.061 0.000 2.736 245 Q HA 0.201 4.541 4.340 0.000 0.000 0.273 245 Q C -1.847 174.149 176.000 -0.007 0.000 0.948 245 Q CA -0.888 54.890 55.803 -0.041 0.000 0.854 245 Q CB 0.846 29.561 28.738 -0.038 0.000 1.569 245 Q HN -0.227 nan 8.270 nan 0.000 0.405 246 K N 1.427 121.823 120.400 -0.006 0.000 2.624 246 K HA 0.428 4.748 4.320 0.000 0.000 0.200 246 K C 0.347 176.956 176.600 0.015 0.000 1.036 246 K CA 0.239 56.532 56.287 0.011 0.000 1.029 246 K CB 1.472 33.973 32.500 0.000 0.000 1.317 246 K HN 0.731 nan 8.250 nan 0.000 0.555 247 A N 2.411 125.246 122.820 0.024 0.000 1.927 247 A HA -0.187 4.133 4.320 0.000 0.000 0.220 247 A C 1.998 179.599 177.584 0.027 0.000 1.185 247 A CA 1.422 53.469 52.037 0.018 0.000 0.639 247 A CB -0.430 18.577 19.000 0.012 0.000 0.820 247 A HN 0.611 nan 8.150 nan 0.000 0.451 248 L N -1.098 120.148 121.223 0.038 0.000 2.042 248 L HA -0.264 4.076 4.340 0.000 0.000 0.210 248 L C 3.126 180.017 176.870 0.036 0.000 1.076 248 L CA 1.260 56.126 54.840 0.044 0.000 0.749 248 L CB -0.543 41.543 42.059 0.045 0.000 0.893 248 L HN 0.498 nan 8.230 nan 0.000 0.432 249 A N -0.153 122.681 122.820 0.024 0.000 1.933 249 A HA -0.146 4.174 4.320 0.000 0.000 0.218 249 A C 2.033 179.624 177.584 0.011 0.000 1.175 249 A CA 1.159 53.205 52.037 0.016 0.000 0.628 249 A CB -0.633 18.371 19.000 0.006 0.000 0.814 249 A HN 0.423 nan 8.150 nan 0.000 0.444 250 L N -1.232 119.994 121.223 0.005 0.000 2.622 250 L HA 0.095 4.435 4.340 0.000 0.000 0.233 250 L C 1.716 178.578 176.870 -0.012 0.000 1.156 250 L CA 0.652 55.488 54.840 -0.006 0.000 0.866 250 L CB -0.560 41.492 42.059 -0.012 0.000 0.980 250 L HN 0.647 nan 8.230 nan 0.000 0.448 251 G N -0.702 108.103 108.800 0.009 0.000 2.218 251 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 251 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 251 G C 0.475 175.404 174.900 0.049 0.000 0.994 251 G CA -0.156 44.951 45.100 0.011 0.000 0.637 251 G HN 0.470 nan 8.290 nan 0.000 0.505 252 A N 0.516 123.365 122.820 0.048 0.000 2.520 252 A HA 0.482 4.802 4.320 0.000 0.000 0.235 252 A C 1.215 178.886 177.584 0.145 0.000 1.065 252 A CA 1.096 53.190 52.037 0.094 0.000 0.764 252 A CB 0.241 19.279 19.000 0.063 0.000 1.002 252 A HN 0.219 nan 8.150 nan 0.000 0.502 253 D N 0.271 120.784 120.400 0.190 0.000 2.183 253 D HA 0.121 4.761 4.640 0.000 0.000 0.205 253 D C 0.083 176.440 176.300 0.095 0.000 0.962 253 D CA 1.340 55.426 54.000 0.145 0.000 0.849 253 D CB 0.079 40.962 40.800 0.140 0.000 0.978 253 D HN 0.472 nan 8.370 nan 0.000 0.488 254 L N 0.236 121.516 121.223 0.094 0.000 2.455 254 L HA 0.407 4.747 4.340 0.000 0.000 0.264 254 L C -0.974 175.931 176.870 0.059 0.000 0.968 254 L CA -0.803 54.081 54.840 0.074 0.000 0.827 254 L CB 3.423 45.528 42.059 0.076 0.000 1.317 254 L HN -0.324 nan 8.230 nan 0.000 0.407 255 V N 4.705 124.648 119.914 0.050 0.000 2.531 255 V HA 0.727 4.847 4.120 0.000 0.000 0.301 255 V C -1.155 174.954 176.094 0.026 0.000 1.034 255 V CA -0.438 61.871 62.300 0.014 0.000 0.865 255 V CB 1.927 33.776 31.823 0.043 0.000 0.995 255 V HN 0.614 nan 8.190 nan 0.000 0.424 256 L N 4.972 126.165 121.223 -0.050 0.000 2.341 256 L HA 0.818 5.158 4.340 0.000 0.000 0.267 256 L C -0.640 176.132 176.870 -0.165 0.000 1.009 256 L CA -0.131 54.706 54.840 -0.005 0.000 0.819 256 L CB 2.279 44.365 42.059 0.045 0.000 1.323 256 L HN 0.696 nan 8.230 nan 0.000 0.425 257 H N 0.510 119.588 119.070 0.012 0.000 2.894 257 H HA 0.427 4.983 4.556 0.000 0.000 0.368 257 H C -1.031 174.278 175.328 -0.031 0.000 1.181 257 H CA -0.773 55.277 56.048 0.004 0.000 1.146 257 H CB 2.355 32.122 29.762 0.007 0.000 1.839 257 H HN 0.732 nan 8.280 nan 0.000 0.557 258 S N 0.918 116.658 115.700 0.066 0.000 2.665 258 S HA 0.314 4.784 4.470 0.000 0.000 0.230 258 S C 1.161 175.714 174.600 -0.077 0.000 1.326 258 S CA -0.173 57.993 58.200 -0.056 0.000 1.055 258 S CB -0.282 62.820 63.200 -0.164 0.000 1.178 258 S HN 0.714 nan 8.310 nan 0.000 0.489 259 A N 3.410 126.206 122.820 -0.040 0.000 2.204 259 A HA -0.088 4.232 4.320 0.000 0.000 0.220 259 A C 2.039 179.555 177.584 -0.113 0.000 1.165 259 A CA 2.211 54.213 52.037 -0.058 0.000 0.671 259 A CB -1.211 17.757 19.000 -0.053 0.000 0.792 259 A HN 0.763 nan 8.150 nan 0.000 0.473 260 T N -0.070 114.387 114.554 -0.163 0.000 2.849 260 T HA -0.127 4.223 4.350 0.000 0.000 0.270 260 T C 1.696 176.209 174.700 -0.312 0.000 1.066 260 T CA 1.551 63.522 62.100 -0.215 0.000 1.130 260 T CB -0.047 68.674 68.868 -0.245 0.000 0.864 260 T HN 0.544 nan 8.240 nan 0.000 0.481 261 K N 0.651 120.809 120.400 -0.403 0.000 2.564 261 K HA 0.251 4.571 4.320 0.000 0.000 0.204 261 K C 1.823 178.175 176.600 -0.414 0.000 1.073 261 K CA 0.463 56.377 56.287 -0.621 0.000 1.137 261 K CB -1.054 30.841 32.500 -1.008 0.000 1.490 261 K HN 0.223 nan 8.250 nan 0.000 0.466 262 F N 2.002 121.872 119.950 -0.133 0.000 2.098 262 F HA -0.005 4.522 4.527 0.000 0.000 0.294 262 F C 2.574 178.348 175.800 -0.044 0.000 1.107 262 F CA 0.845 58.819 58.000 -0.044 0.000 1.234 262 F CB -1.056 37.951 39.000 0.011 0.000 1.002 262 F HN -0.017 nan 8.300 nan 0.000 0.472 263 L N -0.196 121.104 121.223 0.128 0.000 1.997 263 L HA -0.260 4.080 4.340 0.000 0.000 0.216 263 L C 2.664 179.549 176.870 0.026 0.000 1.074 263 L CA 1.794 56.654 54.840 0.032 0.000 0.763 263 L CB -1.421 40.618 42.059 -0.034 0.000 0.890 263 L HN 0.330 nan 8.230 nan 0.000 0.434 264 G N -1.832 106.971 108.800 0.004 0.000 2.453 264 G HA2 0.059 4.019 3.960 0.000 0.000 0.215 264 G HA3 0.059 4.019 3.960 0.000 0.000 0.215 264 G C 1.328 176.307 174.900 0.132 0.000 1.147 264 G CA 0.509 45.624 45.100 0.025 0.000 0.802 264 G HN 0.560 nan 8.290 nan 0.000 0.535 265 G N -0.274 108.553 108.800 0.045 0.000 2.352 265 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 265 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 265 G C 0.646 175.474 174.900 -0.119 0.000 0.991 265 G CA 1.424 46.519 45.100 -0.009 0.000 0.796 265 G HN 0.660 nan 8.290 nan 0.000 0.511 266 H N -0.953 118.081 119.070 -0.060 0.000 2.923 266 H HA 0.243 4.799 4.556 0.000 0.000 0.268 266 H C 1.160 176.444 175.328 -0.074 0.000 1.148 266 H CA -0.183 55.836 56.048 -0.048 0.000 1.146 266 H CB 0.419 30.160 29.762 -0.036 0.000 1.607 266 H HN 0.297 nan 8.280 nan 0.000 0.566 267 N N 2.271 120.950 118.700 -0.036 0.000 2.725 267 N HA -0.161 4.579 4.740 0.000 0.000 0.251 267 N C -0.843 174.625 175.510 -0.069 0.000 1.031 267 N CA 1.482 54.476 53.050 -0.093 0.000 0.720 267 N CB -0.987 37.430 38.487 -0.118 0.000 0.930 267 N HN 0.747 nan 8.380 nan 0.000 0.543 268 D N -2.312 118.061 120.400 -0.045 0.000 2.783 268 D HA 0.323 4.963 4.640 0.000 0.000 0.306 268 D C -0.154 176.116 176.300 -0.049 0.000 1.633 268 D CA -0.297 53.676 54.000 -0.045 0.000 0.796 268 D CB -0.150 40.639 40.800 -0.018 0.000 1.230 268 D HN 0.092 nan 8.370 nan 0.000 0.441 269 V N -0.145 119.730 119.914 -0.065 0.000 3.022 269 V HA 0.340 4.460 4.120 0.000 0.000 0.272 269 V C -1.983 174.062 176.094 -0.083 0.000 1.584 269 V CA -0.782 61.480 62.300 -0.064 0.000 0.974 269 V CB 1.751 33.544 31.823 -0.051 0.000 1.219 269 V HN 0.174 nan 8.190 nan 0.000 0.450 270 L N 5.102 126.279 121.223 -0.076 0.000 2.334 270 L HA 1.047 5.387 4.340 0.000 0.000 0.272 270 L C 0.106 176.934 176.870 -0.070 0.000 1.020 270 L CA -0.297 54.491 54.840 -0.086 0.000 0.812 270 L CB 1.725 43.738 42.059 -0.077 0.000 1.264 270 L HN 1.083 nan 8.230 nan 0.000 0.439 271 A N 0.903 123.678 122.820 -0.076 0.000 2.580 271 A HA 0.624 4.944 4.320 0.000 0.000 0.301 271 A C -0.656 176.894 177.584 -0.057 0.000 1.054 271 A CA -0.145 51.857 52.037 -0.058 0.000 0.751 271 A CB 1.079 20.046 19.000 -0.055 0.000 1.275 271 A HN 0.792 nan 8.150 nan 0.000 0.403 272 G N -0.656 108.115 108.800 -0.048 0.000 2.434 272 G HA2 0.706 4.666 3.960 0.000 0.000 0.330 272 G HA3 0.706 4.666 3.960 0.000 0.000 0.330 272 G C -0.379 174.500 174.900 -0.036 0.000 1.155 272 G CA -0.069 45.005 45.100 -0.043 0.000 0.917 272 G HN 2.269 nan 8.290 nan 0.000 0.493 273 C N 1.267 120.561 119.300 -0.010 0.000 3.006 273 C HA 0.775 5.235 4.460 0.000 0.000 0.359 273 C C -1.239 173.771 174.990 0.032 0.000 1.103 273 C CA -0.874 58.146 59.018 0.003 0.000 1.286 273 C CB -0.023 27.731 27.740 0.023 0.000 1.694 273 C HN 0.671 nan 8.230 nan 0.000 0.511 274 I N 4.937 125.514 120.570 0.012 0.000 2.571 274 I HA 0.495 4.665 4.170 0.000 0.000 0.289 274 I C -0.222 175.912 176.117 0.028 0.000 1.115 274 I CA 0.003 61.319 61.300 0.026 0.000 1.045 274 I CB 2.437 40.434 38.000 -0.005 0.000 1.238 274 I HN 0.783 nan 8.210 nan 0.000 0.424 275 S N 3.281 119.013 115.700 0.054 0.000 2.566 275 S HA 1.000 5.471 4.470 0.000 0.000 0.298 275 S C -0.054 174.572 174.600 0.044 0.000 1.083 275 S CA -0.745 57.482 58.200 0.044 0.000 0.978 275 S CB 2.523 65.756 63.200 0.054 0.000 1.073 275 S HN 1.048 nan 8.310 nan 0.000 0.491 276 G N 0.926 109.747 108.800 0.035 0.000 2.336 276 G HA2 0.477 4.437 3.960 0.000 0.000 0.286 276 G HA3 0.477 4.437 3.960 0.000 0.000 0.286 276 G C -3.580 171.337 174.900 0.029 0.000 1.269 276 G CA -0.729 44.393 45.100 0.037 0.000 0.873 276 G HN 0.527 nan 8.290 nan 0.000 0.494 277 P HA 0.273 nan 4.420 nan 0.000 0.275 277 P C 1.211 178.521 177.300 0.016 0.000 1.227 277 P CA -0.435 62.677 63.100 0.021 0.000 0.781 277 P CB 1.853 33.564 31.700 0.018 0.000 0.906 278 L N 3.052 124.284 121.223 0.015 0.000 1.963 278 L HA -0.240 4.100 4.340 0.000 0.000 0.220 278 L C 2.596 179.470 176.870 0.007 0.000 1.076 278 L CA 1.995 56.842 54.840 0.012 0.000 0.772 278 L CB -0.510 41.558 42.059 0.014 0.000 0.892 278 L HN 0.472 nan 8.230 nan 0.000 0.435 279 K N -0.454 119.949 120.400 0.005 0.000 2.242 279 K HA -0.253 4.067 4.320 0.000 0.000 0.206 279 K C 1.874 178.473 176.600 -0.001 0.000 1.045 279 K CA 1.669 57.957 56.287 0.000 0.000 0.930 279 K CB -0.083 32.416 32.500 -0.001 0.000 0.726 279 K HN 0.409 nan 8.250 nan 0.000 0.462 280 L N -0.813 120.411 121.223 0.002 0.000 2.276 280 L HA -0.085 4.255 4.340 0.000 0.000 0.194 280 L C 2.342 179.212 176.870 0.000 0.000 1.099 280 L CA 0.456 55.298 54.840 0.003 0.000 0.800 280 L CB -0.499 41.566 42.059 0.010 0.000 0.994 280 L HN 0.004 nan 8.230 nan 0.000 0.475 281 V N 0.040 119.955 119.914 0.002 0.000 2.324 281 V HA -0.340 3.780 4.120 0.000 0.000 0.250 281 V C 2.801 178.885 176.094 -0.016 0.000 1.060 281 V CA 2.614 64.911 62.300 -0.005 0.000 1.042 281 V CB -0.281 31.543 31.823 0.002 0.000 0.650 281 V HN 0.729 nan 8.190 nan 0.000 0.450 282 S N -0.739 114.954 115.700 -0.012 0.000 2.365 282 S HA -0.304 4.166 4.470 0.000 0.000 0.225 282 S C 1.948 176.524 174.600 -0.040 0.000 1.039 282 S CA 1.909 60.095 58.200 -0.024 0.000 1.033 282 S CB -0.840 62.354 63.200 -0.011 0.000 0.887 282 S HN 0.763 nan 8.310 nan 0.000 0.447 283 E N 0.943 121.128 120.200 -0.025 0.000 2.209 283 E HA -0.096 4.254 4.350 0.000 0.000 0.196 283 E C 2.038 178.622 176.600 -0.027 0.000 0.993 283 E CA 1.432 57.818 56.400 -0.023 0.000 0.819 283 E CB -0.295 29.399 29.700 -0.010 0.000 0.745 283 E HN 0.741 nan 8.360 nan 0.000 0.477 284 I N -0.127 120.426 120.570 -0.028 0.000 2.400 284 I HA -0.145 4.025 4.170 0.000 0.000 0.248 284 I C 2.638 178.737 176.117 -0.030 0.000 1.109 284 I CA 0.487 61.773 61.300 -0.022 0.000 1.425 284 I CB -0.317 37.667 38.000 -0.027 0.000 1.094 284 I HN -0.043 nan 8.210 nan 0.000 0.425 285 R N 1.819 122.274 120.500 -0.075 0.000 2.139 285 R HA -0.205 4.135 4.340 0.000 0.000 0.243 285 R C 2.015 178.086 176.300 -0.382 0.000 1.145 285 R CA 1.859 57.867 56.100 -0.153 0.000 0.976 285 R CB -0.248 29.956 30.300 -0.161 0.000 0.866 285 R HN 0.309 nan 8.270 nan 0.000 0.449 286 N N 0.351 118.896 118.700 -0.257 0.000 2.058 286 N HA -0.168 4.572 4.740 0.000 0.000 0.191 286 N C 1.498 176.969 175.510 -0.065 0.000 1.037 286 N CA 1.415 54.341 53.050 -0.207 0.000 0.848 286 N CB -0.465 37.969 38.487 -0.087 0.000 1.021 286 N HN 0.219 nan 8.380 nan 0.000 0.422 287 L N 0.648 121.867 121.223 -0.006 0.000 2.131 287 L HA -0.117 4.223 4.340 0.000 0.000 0.210 287 L C 2.061 178.992 176.870 0.103 0.000 1.092 287 L CA 1.800 56.669 54.840 0.049 0.000 0.759 287 L CB -1.094 40.993 42.059 0.047 0.000 0.903 287 L HN 0.309 nan 8.230 nan 0.000 0.435 288 H N -1.220 117.852 119.070 0.004 0.000 2.423 288 H HA -0.124 4.432 4.556 0.000 0.000 0.297 288 H C 1.763 177.222 175.328 0.218 0.000 1.075 288 H CA 2.035 58.126 56.048 0.072 0.000 1.342 288 H CB -0.341 29.444 29.762 0.038 0.000 1.395 288 H HN 0.640 nan 8.280 nan 0.000 0.530 289 H N -1.222 117.854 119.070 0.010 0.000 2.563 289 H HA 0.060 4.616 4.556 0.000 0.000 0.272 289 H C 1.244 176.631 175.328 0.099 0.000 1.005 289 H CA 0.594 56.670 56.048 0.047 0.000 1.171 289 H CB 0.501 30.274 29.762 0.017 0.000 1.351 289 H HN 0.404 nan 8.280 nan 0.000 0.602 290 I N -0.625 120.040 120.570 0.158 0.000 3.673 290 I HA -0.109 4.061 4.170 0.000 0.000 0.281 290 I C 1.605 177.773 176.117 0.084 0.000 1.182 290 I CA 0.189 61.563 61.300 0.124 0.000 1.391 290 I CB 0.347 38.405 38.000 0.097 0.000 1.383 290 I HN 0.125 nan 8.210 nan 0.000 0.456 291 L N 1.352 122.618 121.223 0.071 0.000 2.450 291 L HA 0.014 4.354 4.340 0.000 0.000 0.224 291 L C 1.020 177.916 176.870 0.044 0.000 1.149 291 L CA 0.776 55.657 54.840 0.067 0.000 0.816 291 L CB -1.309 40.805 42.059 0.091 0.000 0.932 291 L HN 0.538 nan 8.230 nan 0.000 0.449 292 G N 0.974 109.772 108.800 -0.004 0.000 2.363 292 G HA2 -0.216 3.744 3.960 0.000 0.000 0.286 292 G HA3 -0.216 3.744 3.960 0.000 0.000 0.286 292 G C 0.578 175.474 174.900 -0.007 0.000 0.975 292 G CA 0.237 45.315 45.100 -0.037 0.000 1.309 292 G HN 0.552 nan 8.290 nan 0.000 0.491 293 G N -0.313 108.501 108.800 0.023 0.000 3.805 293 G HA2 0.688 4.648 3.960 0.000 0.000 0.290 293 G HA3 0.688 4.648 3.960 0.000 0.000 0.290 293 G C 0.864 175.908 174.900 0.240 0.000 1.077 293 G CA 0.846 46.037 45.100 0.152 0.000 0.852 293 G HN 1.725 nan 8.290 nan 0.000 0.531 294 A N 0.146 123.040 122.820 0.124 0.000 2.586 294 A HA 0.341 4.661 4.320 0.000 0.000 0.231 294 A C 0.048 177.684 177.584 0.085 0.000 1.055 294 A CA 0.151 52.269 52.037 0.135 0.000 0.756 294 A CB 0.394 19.390 19.000 -0.006 0.000 0.988 294 A HN 0.811 nan 8.150 nan 0.000 0.509 295 L N 2.622 123.888 121.223 0.072 0.000 2.289 295 L HA 0.312 4.652 4.340 0.000 0.000 0.285 295 L C 0.449 177.310 176.870 -0.015 0.000 1.049 295 L CA -0.483 54.368 54.840 0.018 0.000 0.804 295 L CB 0.935 42.999 42.059 0.009 0.000 1.195 295 L HN 0.829 nan 8.230 nan 0.000 0.428 296 N N 5.332 124.016 118.700 -0.026 0.000 2.492 296 N HA 0.098 4.838 4.740 0.000 0.000 0.260 296 N C -1.964 173.525 175.510 -0.034 0.000 1.215 296 N CA -1.073 51.953 53.050 -0.041 0.000 0.923 296 N CB 1.626 40.090 38.487 -0.039 0.000 1.092 296 N HN 0.473 nan 8.380 nan 0.000 0.448 297 P HA -0.142 nan 4.420 nan 0.000 0.215 297 P C 0.915 178.221 177.300 0.009 0.000 1.157 297 P CA 1.394 64.478 63.100 -0.027 0.000 0.874 297 P CB 0.202 31.874 31.700 -0.047 0.000 0.790 298 N N -0.520 118.176 118.700 -0.006 0.000 2.094 298 N HA -0.176 4.564 4.740 0.000 0.000 0.191 298 N C 1.705 177.244 175.510 0.048 0.000 1.023 298 N CA 1.696 54.756 53.050 0.016 0.000 0.857 298 N CB -0.649 37.827 38.487 -0.019 0.000 1.013 298 N HN 0.106 nan 8.380 nan 0.000 0.426 299 A N 1.464 124.290 122.820 0.011 0.000 1.858 299 A HA 0.014 4.335 4.320 0.000 0.000 0.216 299 A C 2.486 180.070 177.584 0.001 0.000 1.190 299 A CA 1.923 53.959 52.037 -0.001 0.000 0.617 299 A CB -0.956 18.032 19.000 -0.019 0.000 0.827 299 A HN 0.319 nan 8.150 nan 0.000 0.443 300 A N -1.254 121.567 122.820 0.002 0.000 1.903 300 A HA -0.230 4.090 4.320 0.000 0.000 0.219 300 A C 2.167 179.746 177.584 -0.009 0.000 1.191 300 A CA 2.030 54.061 52.037 -0.010 0.000 0.638 300 A CB -1.058 17.937 19.000 -0.008 0.000 0.823 300 A HN 0.798 nan 8.150 nan 0.000 0.451 301 Y N 0.426 120.690 120.300 -0.061 0.000 2.070 301 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 301 Y C 2.089 177.947 175.900 -0.070 0.000 1.148 301 Y CA 2.044 60.107 58.100 -0.062 0.000 1.125 301 Y CB -0.473 37.952 38.460 -0.059 0.000 0.975 301 Y HN 0.228 nan 8.280 nan 0.000 0.492 302 L N -0.464 120.756 121.223 -0.006 0.000 2.089 302 L HA -0.301 4.039 4.340 0.000 0.000 0.213 302 L C 2.385 179.142 176.870 -0.189 0.000 1.079 302 L CA 1.739 56.521 54.840 -0.097 0.000 0.758 302 L CB -0.603 41.442 42.059 -0.023 0.000 0.891 302 L HN 0.339 nan 8.230 nan 0.000 0.433 303 I N -0.598 119.883 120.570 -0.149 0.000 2.286 303 I HA -0.264 3.906 4.170 0.000 0.000 0.245 303 I C 2.312 178.320 176.117 -0.180 0.000 1.104 303 I CA 1.090 62.311 61.300 -0.131 0.000 1.397 303 I CB -0.049 37.895 38.000 -0.093 0.000 1.072 303 I HN 0.100 nan 8.210 nan 0.000 0.417 304 I N -0.094 120.324 120.570 -0.252 0.000 2.163 304 I HA -0.336 3.834 4.170 0.000 0.000 0.243 304 I C 2.717 178.640 176.117 -0.324 0.000 1.085 304 I CA 1.347 62.478 61.300 -0.282 0.000 1.347 304 I CB -0.511 37.285 38.000 -0.340 0.000 1.044 304 I HN 0.192 nan 8.210 nan 0.000 0.408 305 R N 0.921 121.132 120.500 -0.482 0.000 2.091 305 R HA -0.157 4.183 4.340 0.000 0.000 0.238 305 R C 2.337 178.500 176.300 -0.229 0.000 1.136 305 R CA 1.757 57.619 56.100 -0.396 0.000 0.959 305 R CB -0.591 29.433 30.300 -0.460 0.000 0.856 305 R HN 0.468 nan 8.270 nan 0.000 0.437 306 G N 0.411 109.090 108.800 -0.201 0.000 2.418 306 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 306 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 306 G C 1.403 176.315 174.900 0.020 0.000 1.158 306 G CA 0.547 45.611 45.100 -0.061 0.000 0.771 306 G HN 0.247 nan 8.290 nan 0.000 0.545 307 M N 0.239 119.815 119.600 -0.040 0.000 2.557 307 M HA 0.071 4.551 4.480 0.000 0.000 0.259 307 M C 2.140 178.433 176.300 -0.013 0.000 1.086 307 M CA 0.543 55.829 55.300 -0.024 0.000 1.096 307 M CB 0.020 32.575 32.600 -0.074 0.000 1.424 307 M HN 0.003 nan 8.290 nan 0.000 0.488 308 K N 0.191 120.569 120.400 -0.038 0.000 2.281 308 K HA -0.096 4.224 4.320 0.000 0.000 0.203 308 K C 1.409 178.071 176.600 0.104 0.000 1.046 308 K CA 1.504 57.779 56.287 -0.021 0.000 0.938 308 K CB -0.453 32.011 32.500 -0.059 0.000 0.737 308 K HN 0.428 nan 8.250 nan 0.000 0.458 309 T N -1.942 112.692 114.554 0.133 0.000 3.487 309 T HA 0.166 4.516 4.350 0.000 0.000 0.287 309 T C 1.031 175.848 174.700 0.195 0.000 1.004 309 T CA -0.482 61.725 62.100 0.178 0.000 0.977 309 T CB 0.027 68.953 68.868 0.097 0.000 1.180 309 T HN -0.122 nan 8.240 nan 0.000 0.490 310 L N 2.742 124.122 121.223 0.261 0.000 1.961 310 L HA -0.009 4.331 4.340 0.000 0.000 0.210 310 L C 2.692 179.698 176.870 0.227 0.000 1.072 310 L CA 2.382 57.335 54.840 0.188 0.000 0.749 310 L CB -0.951 41.162 42.059 0.089 0.000 0.889 310 L HN 0.674 nan 8.230 nan 0.000 0.432 311 H N -0.147 118.918 119.070 -0.007 0.000 2.265 311 H HA -0.223 4.333 4.556 0.000 0.000 0.293 311 H C 2.267 177.598 175.328 0.005 0.000 1.089 311 H CA 2.234 58.276 56.048 -0.011 0.000 1.244 311 H CB -1.563 28.192 29.762 -0.011 0.000 1.355 311 H HN 0.389 nan 8.280 nan 0.000 0.485 312 L N 0.349 121.274 121.223 -0.496 0.000 1.997 312 L HA -0.228 4.112 4.340 0.000 0.000 0.216 312 L C 3.096 179.909 176.870 -0.095 0.000 1.074 312 L CA 2.147 56.787 54.840 -0.334 0.000 0.763 312 L CB -0.669 41.177 42.059 -0.354 0.000 0.890 312 L HN 0.248 nan 8.230 nan 0.000 0.434 313 R N -0.414 120.072 120.500 -0.025 0.000 2.070 313 R HA -0.133 4.207 4.340 0.000 0.000 0.232 313 R C 2.280 178.622 176.300 0.070 0.000 1.138 313 R CA 1.471 57.596 56.100 0.041 0.000 0.936 313 R CB -0.647 29.696 30.300 0.072 0.000 0.839 313 R HN 0.166 nan 8.270 nan 0.000 0.429 314 V N 1.378 121.328 119.914 0.059 0.000 2.231 314 V HA -0.354 3.766 4.120 0.000 0.000 0.248 314 V C 2.439 178.548 176.094 0.025 0.000 1.054 314 V CA 1.994 64.305 62.300 0.019 0.000 1.015 314 V CB -0.707 31.089 31.823 -0.044 0.000 0.638 314 V HN 0.417 nan 8.190 nan 0.000 0.444 315 Q N -0.622 119.184 119.800 0.010 0.000 2.028 315 Q HA -0.407 3.933 4.340 0.000 0.000 0.213 315 Q C 2.418 178.429 176.000 0.019 0.000 1.017 315 Q CA 2.852 58.658 55.803 0.004 0.000 0.875 315 Q CB -0.277 28.452 28.738 -0.016 0.000 0.962 315 Q HN 0.745 nan 8.270 nan 0.000 0.413 316 Q N 0.121 119.936 119.800 0.024 0.000 2.096 316 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 316 Q C 1.888 177.935 176.000 0.079 0.000 0.982 316 Q CA 2.127 57.954 55.803 0.039 0.000 0.850 316 Q CB -0.043 28.724 28.738 0.048 0.000 0.901 316 Q HN 0.409 nan 8.270 nan 0.000 0.422 317 Q N -0.425 119.452 119.800 0.128 0.000 2.046 317 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 317 Q C 2.029 178.138 176.000 0.183 0.000 0.975 317 Q CA 1.161 57.090 55.803 0.210 0.000 0.836 317 Q CB -0.184 28.737 28.738 0.305 0.000 0.896 317 Q HN 0.445 nan 8.270 nan 0.000 0.428 318 N N 0.372 119.155 118.700 0.139 0.000 2.091 318 N HA -0.141 4.599 4.740 0.000 0.000 0.193 318 N C 1.745 177.331 175.510 0.127 0.000 1.021 318 N CA 1.621 54.764 53.050 0.155 0.000 0.862 318 N CB -0.205 38.328 38.487 0.076 0.000 1.018 318 N HN 0.108 nan 8.380 nan 0.000 0.429 319 S N -0.126 115.595 115.700 0.037 0.000 2.331 319 S HA -0.062 4.408 4.470 0.000 0.000 0.208 319 S C 2.026 176.537 174.600 -0.148 0.000 1.032 319 S CA 1.526 59.690 58.200 -0.059 0.000 0.991 319 S CB -0.969 62.168 63.200 -0.106 0.000 0.980 319 S HN 0.337 nan 8.310 nan 0.000 0.433 320 T N 3.166 117.641 114.554 -0.132 0.000 2.616 320 T HA -0.325 4.025 4.350 0.000 0.000 0.261 320 T C 1.974 176.447 174.700 -0.378 0.000 1.105 320 T CA 1.878 63.907 62.100 -0.117 0.000 1.159 320 T CB -1.097 67.790 68.868 0.032 0.000 0.856 320 T HN 0.509 nan 8.240 nan 0.000 0.449 321 A N 1.734 124.338 122.820 -0.360 0.000 1.859 321 A HA -0.149 4.171 4.320 0.000 0.000 0.218 321 A C 2.247 179.499 177.584 -0.554 0.000 1.242 321 A CA 2.228 53.990 52.037 -0.458 0.000 0.661 321 A CB -1.282 17.769 19.000 0.084 0.000 0.842 321 A HN 0.434 nan 8.150 nan 0.000 0.455 322 L N 0.079 121.062 121.223 -0.400 0.000 1.976 322 L HA -0.284 4.056 4.340 0.000 0.000 0.223 322 L C 2.545 179.233 176.870 -0.302 0.000 1.081 322 L CA 2.737 57.356 54.840 -0.367 0.000 0.784 322 L CB -0.991 41.066 42.059 -0.002 0.000 0.896 322 L HN 0.483 nan 8.230 nan 0.000 0.438 323 R N -1.453 118.896 120.500 -0.252 0.000 2.112 323 R HA -0.230 4.110 4.340 0.000 0.000 0.242 323 R C 2.191 178.427 176.300 -0.107 0.000 1.137 323 R CA 1.899 57.871 56.100 -0.212 0.000 0.944 323 R CB -0.675 29.351 30.300 -0.457 0.000 0.857 323 R HN 0.401 nan 8.270 nan 0.000 0.435 324 M N 0.326 119.855 119.600 -0.119 0.000 2.149 324 M HA -0.124 4.356 4.480 0.000 0.000 0.261 324 M C 2.352 178.517 176.300 -0.225 0.000 1.064 324 M CA 1.564 56.747 55.300 -0.195 0.000 1.102 324 M CB -1.178 31.056 32.600 -0.609 0.000 1.369 324 M HN 0.228 nan 8.290 nan 0.000 0.408 325 A N 0.090 122.734 122.820 -0.294 0.000 1.837 325 A HA -0.231 4.089 4.320 0.000 0.000 0.216 325 A C 2.052 179.541 177.584 -0.158 0.000 1.210 325 A CA 2.125 54.017 52.037 -0.241 0.000 0.632 325 A CB -1.018 17.730 19.000 -0.420 0.000 0.843 325 A HN 0.540 nan 8.150 nan 0.000 0.448 326 E N -0.445 119.668 120.200 -0.145 0.000 2.086 326 E HA -0.246 4.104 4.350 0.000 0.000 0.205 326 E C 1.915 178.467 176.600 -0.082 0.000 1.027 326 E CA 1.670 58.011 56.400 -0.099 0.000 0.830 326 E CB -0.434 29.213 29.700 -0.088 0.000 0.751 326 E HN 0.676 nan 8.360 nan 0.000 0.456 327 I N 0.742 121.268 120.570 -0.073 0.000 2.194 327 I HA -0.328 3.842 4.170 0.000 0.000 0.246 327 I C 2.391 178.470 176.117 -0.064 0.000 1.093 327 I CA 1.114 62.384 61.300 -0.049 0.000 1.355 327 I CB -0.312 37.670 38.000 -0.030 0.000 1.046 327 I HN 0.170 nan 8.210 nan 0.000 0.413 328 L N 0.280 121.422 121.223 -0.135 0.000 2.005 328 L HA -0.226 4.115 4.340 0.000 0.000 0.207 328 L C 2.631 179.431 176.870 -0.117 0.000 1.072 328 L CA 1.528 56.243 54.840 -0.207 0.000 0.744 328 L CB -0.579 41.235 42.059 -0.408 0.000 0.895 328 L HN 0.246 nan 8.230 nan 0.000 0.433 329 E N 0.391 120.534 120.200 -0.096 0.000 2.097 329 E HA -0.284 4.066 4.350 0.000 0.000 0.196 329 E C 2.069 178.635 176.600 -0.055 0.000 1.000 329 E CA 1.523 57.882 56.400 -0.069 0.000 0.804 329 E CB -0.033 29.625 29.700 -0.069 0.000 0.740 329 E HN 0.461 nan 8.360 nan 0.000 0.454 330 A N 0.537 123.329 122.820 -0.047 0.000 2.014 330 A HA -0.115 4.205 4.320 0.000 0.000 0.218 330 A C 1.122 178.685 177.584 -0.035 0.000 1.163 330 A CA 0.469 52.479 52.037 -0.046 0.000 0.652 330 A CB -0.553 18.419 19.000 -0.048 0.000 0.808 330 A HN 0.428 nan 8.150 nan 0.000 0.449 331 H N 0.881 119.887 119.070 -0.106 0.000 2.928 331 H HA 0.054 4.610 4.556 0.000 0.000 0.338 331 H C -1.409 173.865 175.328 -0.089 0.000 1.047 331 H CA -0.696 55.290 56.048 -0.104 0.000 1.435 331 H CB 1.203 30.879 29.762 -0.142 0.000 1.428 331 H HN 0.145 nan 8.280 nan 0.000 0.590 332 P HA -0.081 nan 4.420 nan 0.000 0.216 332 P C 0.819 178.167 177.300 0.080 0.000 1.153 332 P CA 1.182 64.247 63.100 -0.058 0.000 0.844 332 P CB 0.395 32.011 31.700 -0.141 0.000 0.787 333 K N -0.467 120.102 120.400 0.281 0.000 2.555 333 K HA 0.083 4.403 4.320 0.000 0.000 0.193 333 K C 0.286 176.928 176.600 0.069 0.000 1.032 333 K CA 0.201 56.592 56.287 0.173 0.000 1.004 333 K CB -0.175 32.427 32.500 0.170 0.000 0.804 333 K HN -0.003 nan 8.250 nan 0.000 0.496 334 V N 1.613 121.579 119.914 0.088 0.000 2.320 334 V HA 0.140 4.260 4.120 0.000 0.000 0.265 334 V C 1.098 177.223 176.094 0.052 0.000 1.048 334 V CA -0.368 61.941 62.300 0.014 0.000 0.865 334 V CB 1.032 32.805 31.823 -0.084 0.000 1.043 334 V HN 0.165 nan 8.190 nan 0.000 0.474 335 R N 3.036 123.589 120.500 0.089 0.000 2.083 335 R HA -0.087 4.253 4.340 0.000 0.000 0.237 335 R C 0.856 177.210 176.300 0.091 0.000 1.137 335 R CA 1.672 57.824 56.100 0.087 0.000 0.951 335 R CB 0.098 30.470 30.300 0.119 0.000 0.851 335 R HN 0.748 nan 8.270 nan 0.000 0.434 336 H N -1.990 117.102 119.070 0.037 0.000 3.017 336 H HA 0.474 5.030 4.556 0.000 0.000 0.346 336 H C -1.819 173.489 175.328 -0.034 0.000 1.286 336 H CA -0.818 55.190 56.048 -0.066 0.000 1.120 336 H CB 1.917 31.592 29.762 -0.145 0.000 1.860 336 H HN -0.087 nan 8.280 nan 0.000 0.542 337 V N 3.722 123.834 119.914 0.330 0.000 2.668 337 V HA 0.242 4.362 4.120 0.000 0.000 0.304 337 V C -1.279 174.856 176.094 0.068 0.000 1.071 337 V CA -0.683 61.745 62.300 0.213 0.000 0.894 337 V CB 1.514 33.430 31.823 0.155 0.000 1.008 337 V HN 0.562 nan 8.190 nan 0.000 0.425 338 Y N 4.793 125.305 120.300 0.353 0.000 2.353 338 Y HA 0.733 5.283 4.550 0.000 0.000 0.340 338 Y C -0.522 175.657 175.900 0.465 0.000 0.972 338 Y CA -0.710 57.595 58.100 0.342 0.000 1.157 338 Y CB 1.254 39.886 38.460 0.286 0.000 1.157 338 Y HN 0.645 nan 8.280 nan 0.000 0.495 339 Y N 5.123 125.684 120.300 0.435 0.000 2.314 339 Y HA 0.270 4.820 4.550 0.000 0.000 0.317 339 Y C -2.509 173.359 175.900 -0.053 0.000 1.234 339 Y CA -2.534 55.682 58.100 0.194 0.000 1.111 339 Y CB 2.097 40.626 38.460 0.115 0.000 1.283 339 Y HN 0.264 nan 8.280 nan 0.000 0.418 340 P HA -0.073 nan 4.420 nan 0.000 0.221 340 P C 1.335 178.106 177.300 -0.882 0.000 1.145 340 P CA 2.144 64.696 63.100 -0.913 0.000 0.795 340 P CB 0.303 31.669 31.700 -0.556 0.000 0.775 341 G N -0.659 107.414 108.800 -1.212 0.000 2.421 341 G HA2 -0.072 3.888 3.960 0.000 0.000 0.217 341 G HA3 -0.072 3.888 3.960 0.000 0.000 0.217 341 G C 0.594 175.077 174.900 -0.694 0.000 1.143 341 G CA 0.076 44.359 45.100 -1.361 0.000 0.784 341 G HN 0.205 nan 8.290 nan 0.000 0.541 342 L N 0.481 121.525 121.223 -0.299 0.000 2.473 342 L HA 0.092 4.432 4.340 0.000 0.000 0.268 342 L C 1.727 178.262 176.870 -0.558 0.000 1.215 342 L CA -0.278 54.393 54.840 -0.282 0.000 0.823 342 L CB 0.636 42.673 42.059 -0.037 0.000 1.099 342 L HN 0.204 nan 8.230 nan 0.000 0.483 343 Q N 0.581 120.140 119.800 -0.401 0.000 2.245 343 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 343 Q C 2.032 178.030 176.000 -0.002 0.000 0.955 343 Q CA 1.332 57.003 55.803 -0.220 0.000 0.870 343 Q CB 0.150 28.867 28.738 -0.034 0.000 0.945 343 Q HN 0.866 nan 8.270 nan 0.000 0.461 344 S N 0.093 115.778 115.700 -0.025 0.000 2.447 344 S HA -0.116 4.354 4.470 0.000 0.000 0.233 344 S C 0.908 175.557 174.600 0.082 0.000 1.006 344 S CA 0.356 58.564 58.200 0.013 0.000 0.957 344 S CB -0.447 62.732 63.200 -0.035 0.000 0.773 344 S HN 0.377 nan 8.310 nan 0.000 0.507 345 H N 3.759 122.848 119.070 0.032 0.000 2.964 345 H HA 0.110 4.666 4.556 0.000 0.000 0.328 345 H C -1.766 173.650 175.328 0.147 0.000 1.030 345 H CA -1.327 54.776 56.048 0.092 0.000 1.445 345 H CB 0.924 30.721 29.762 0.058 0.000 1.449 345 H HN -0.018 nan 8.280 nan 0.000 0.581 346 P HA -0.196 nan 4.420 nan 0.000 0.217 346 P C 0.479 177.969 177.300 0.317 0.000 1.158 346 P CA 1.690 64.846 63.100 0.095 0.000 0.887 346 P CB 0.280 31.951 31.700 -0.047 0.000 0.792 347 E N -2.113 118.355 120.200 0.447 0.000 2.496 347 E HA 0.007 4.357 4.350 0.000 0.000 0.202 347 E C 1.122 177.817 176.600 0.158 0.000 1.021 347 E CA -0.206 56.328 56.400 0.223 0.000 1.015 347 E CB -0.906 28.857 29.700 0.105 0.000 1.102 347 E HN 0.387 nan 8.360 nan 0.000 0.452 348 H N 3.260 122.489 119.070 0.266 0.000 2.390 348 H HA -0.208 4.348 4.556 0.000 0.000 0.298 348 H C 1.988 177.384 175.328 0.114 0.000 1.106 348 H CA 2.586 58.701 56.048 0.112 0.000 1.297 348 H CB -0.140 29.697 29.762 0.126 0.000 1.375 348 H HN 0.405 nan 8.280 nan 0.000 0.509 349 H N -0.774 118.196 119.070 -0.167 0.000 2.423 349 H HA -0.056 4.500 4.556 0.000 0.000 0.297 349 H C 2.363 177.631 175.328 -0.100 0.000 1.075 349 H CA 1.432 57.349 56.048 -0.218 0.000 1.342 349 H CB -0.783 28.919 29.762 -0.099 0.000 1.395 349 H HN 0.479 nan 8.280 nan 0.000 0.530 350 I N 1.222 121.476 120.570 -0.527 0.000 2.277 350 I HA -0.095 4.075 4.170 0.000 0.000 0.243 350 I C 3.024 179.070 176.117 -0.118 0.000 1.094 350 I CA 0.856 61.969 61.300 -0.312 0.000 1.393 350 I CB -0.415 37.389 38.000 -0.327 0.000 1.078 350 I HN 0.279 nan 8.210 nan 0.000 0.417 351 A N 0.862 123.649 122.820 -0.054 0.000 1.892 351 A HA -0.273 4.047 4.320 0.000 0.000 0.218 351 A C 2.370 180.052 177.584 0.163 0.000 1.188 351 A CA 1.853 53.947 52.037 0.096 0.000 0.631 351 A CB -0.580 18.547 19.000 0.212 0.000 0.822 351 A HN 0.296 nan 8.150 nan 0.000 0.447 352 K N -0.495 119.986 120.400 0.135 0.000 2.209 352 K HA -0.153 4.167 4.320 0.000 0.000 0.204 352 K C 2.110 178.722 176.600 0.022 0.000 1.048 352 K CA 1.571 57.928 56.287 0.117 0.000 0.940 352 K CB -0.072 32.392 32.500 -0.059 0.000 0.729 352 K HN 0.624 nan 8.250 nan 0.000 0.451 353 K N 0.642 121.031 120.400 -0.018 0.000 2.284 353 K HA -0.091 4.229 4.320 0.000 0.000 0.198 353 K C 1.636 178.216 176.600 -0.033 0.000 1.048 353 K CA 0.861 57.132 56.287 -0.026 0.000 0.987 353 K CB 0.278 32.759 32.500 -0.032 0.000 0.800 353 K HN 0.187 nan 8.250 nan 0.000 0.486 354 Q N -0.451 119.325 119.800 -0.040 0.000 2.316 354 Q HA 0.246 4.586 4.340 0.000 0.000 0.235 354 Q C 0.537 176.497 176.000 -0.067 0.000 0.863 354 Q CA -0.240 55.536 55.803 -0.046 0.000 0.939 354 Q CB 0.331 29.045 28.738 -0.041 0.000 1.108 354 Q HN 0.131 nan 8.270 nan 0.000 0.522 355 M N 1.046 120.588 119.600 -0.096 0.000 2.613 355 M HA 0.314 4.794 4.480 0.000 0.000 0.301 355 M C 0.418 176.564 176.300 -0.256 0.000 1.205 355 M CA -0.042 55.145 55.300 -0.189 0.000 0.950 355 M CB 1.910 34.347 32.600 -0.271 0.000 1.585 355 M HN 0.153 nan 8.290 nan 0.000 0.490 356 T N -3.323 111.037 114.554 -0.323 0.000 2.986 356 T HA 0.424 4.774 4.350 0.000 0.000 0.264 356 T C 0.405 174.849 174.700 -0.426 0.000 0.964 356 T CA 0.146 62.075 62.100 -0.285 0.000 0.895 356 T CB 0.332 69.103 68.868 -0.161 0.000 1.163 356 T HN 0.808 nan 8.240 nan 0.000 0.517 357 G N 0.073 108.508 108.800 -0.608 0.000 2.921 357 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 357 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 357 G C -1.290 173.019 174.900 -0.984 0.000 1.370 357 G CA -0.962 43.769 45.100 -0.616 0.000 0.847 357 G HN 0.123 nan 8.290 nan 0.000 0.532 358 F N 0.507 120.454 119.950 -0.005 0.000 2.802 358 F HA 0.524 5.051 4.527 0.000 0.000 0.346 358 F C 1.078 176.851 175.800 -0.045 0.000 1.229 358 F CA -0.054 57.858 58.000 -0.147 0.000 1.142 358 F CB 0.869 39.624 39.000 -0.408 0.000 1.146 358 F HN 1.154 nan 8.300 nan 0.000 0.510 359 G N 0.723 109.612 108.800 0.149 0.000 2.796 359 G HA2 0.040 4.000 3.960 0.000 0.000 0.226 359 G HA3 0.040 4.000 3.960 0.000 0.000 0.226 359 G C 0.778 175.941 174.900 0.440 0.000 1.381 359 G CA -0.264 44.964 45.100 0.214 0.000 0.867 359 G HN 0.786 nan 8.290 nan 0.000 0.552 360 G N -0.751 108.394 108.800 0.574 0.000 3.441 360 G HA2 0.705 4.665 3.960 0.000 0.000 0.263 360 G HA3 0.705 4.665 3.960 0.000 0.000 0.263 360 G C 0.483 175.829 174.900 0.745 0.000 1.014 360 G CA 1.295 46.781 45.100 0.642 0.000 0.833 360 G HN 1.916 nan 8.290 nan 0.000 0.514 361 A N 0.382 123.615 122.820 0.688 0.000 2.309 361 A HA 0.751 5.071 4.320 0.000 0.000 0.298 361 A C -0.870 177.062 177.584 0.580 0.000 1.165 361 A CA -0.335 52.018 52.037 0.527 0.000 0.821 361 A CB 1.549 20.795 19.000 0.409 0.000 1.102 361 A HN 0.336 nan 8.150 nan 0.000 0.500 362 V N 2.086 122.314 119.914 0.522 0.000 2.686 362 V HA 0.508 4.628 4.120 0.000 0.000 0.306 362 V C -0.088 176.292 176.094 0.478 0.000 1.065 362 V CA -0.446 62.201 62.300 0.579 0.000 0.894 362 V CB 2.186 34.409 31.823 0.668 0.000 1.004 362 V HN 0.926 nan 8.190 nan 0.000 0.424 363 S N 4.711 120.685 115.700 0.458 0.000 2.503 363 S HA 0.943 5.413 4.470 0.000 0.000 0.301 363 S C -0.925 174.036 174.600 0.601 0.000 1.087 363 S CA -0.503 57.886 58.200 0.315 0.000 1.042 363 S CB 1.417 64.694 63.200 0.127 0.000 1.043 363 S HN 0.732 nan 8.310 nan 0.000 0.489 364 F N -0.813 119.365 119.950 0.379 0.000 2.654 364 F HA 0.528 5.055 4.527 0.000 0.000 0.314 364 F C -0.957 175.013 175.800 0.282 0.000 1.116 364 F CA -1.069 57.143 58.000 0.354 0.000 1.017 364 F CB 0.793 39.925 39.000 0.221 0.000 1.285 364 F HN 0.399 nan 8.300 nan 0.000 0.448 365 E N 2.813 123.280 120.200 0.445 0.000 2.259 365 E HA 0.523 4.873 4.350 0.000 0.000 0.281 365 E C -0.795 175.971 176.600 0.278 0.000 1.027 365 E CA -1.086 55.488 56.400 0.291 0.000 0.838 365 E CB 2.542 32.415 29.700 0.288 0.000 1.066 365 E HN 0.479 nan 8.360 nan 0.000 0.401 366 V N 2.080 122.107 119.914 0.188 0.000 2.644 366 V HA -0.012 4.108 4.120 0.000 0.000 0.295 366 V C 0.265 176.409 176.094 0.084 0.000 1.053 366 V CA -0.464 61.905 62.300 0.114 0.000 0.987 366 V CB 1.452 33.297 31.823 0.037 0.000 1.006 366 V HN 0.687 nan 8.190 nan 0.000 0.472 367 D N 2.639 123.070 120.400 0.053 0.000 2.600 367 D HA 0.459 5.099 4.640 0.000 0.000 0.226 367 D C 0.354 176.682 176.300 0.046 0.000 1.119 367 D CA 1.029 55.060 54.000 0.051 0.000 1.051 367 D CB -0.414 40.411 40.800 0.042 0.000 1.106 367 D HN 0.791 nan 8.370 nan 0.000 0.491 368 G N 1.593 110.427 108.800 0.057 0.000 2.510 368 G HA2 0.312 4.272 3.960 0.000 0.000 0.277 368 G HA3 0.312 4.272 3.960 0.000 0.000 0.277 368 G C -1.381 173.559 174.900 0.066 0.000 1.223 368 G CA -0.380 44.755 45.100 0.058 0.000 0.887 368 G HN 0.341 nan 8.290 nan 0.000 0.485 369 D N -1.093 119.348 120.400 0.069 0.000 2.727 369 D HA 0.373 5.013 4.640 0.000 0.000 0.264 369 D C 1.455 177.806 176.300 0.085 0.000 1.101 369 D CA -0.753 53.292 54.000 0.075 0.000 1.122 369 D CB 0.783 41.624 40.800 0.068 0.000 1.390 369 D HN 0.362 nan 8.370 nan 0.000 0.606 370 L N -0.235 121.045 121.223 0.095 0.000 1.980 370 L HA -0.223 4.117 4.340 0.000 0.000 0.232 370 L C 2.257 179.175 176.870 0.080 0.000 1.092 370 L CA 1.747 56.649 54.840 0.104 0.000 0.808 370 L CB -0.906 41.237 42.059 0.141 0.000 0.908 370 L HN 0.450 nan 8.230 nan 0.000 0.442 371 L N -0.272 120.995 121.223 0.073 0.000 2.081 371 L HA -0.251 4.089 4.340 0.000 0.000 0.212 371 L C 2.600 179.509 176.870 0.065 0.000 1.080 371 L CA 2.199 57.073 54.840 0.057 0.000 0.754 371 L CB -1.756 40.335 42.059 0.054 0.000 0.893 371 L HN 0.433 nan 8.230 nan 0.000 0.433 372 T N -1.083 113.516 114.554 0.075 0.000 2.701 372 T HA -0.151 4.199 4.350 0.000 0.000 0.263 372 T C 1.854 176.626 174.700 0.121 0.000 1.040 372 T CA 1.892 64.044 62.100 0.086 0.000 1.147 372 T CB -0.214 68.699 68.868 0.074 0.000 0.865 372 T HN 0.330 nan 8.240 nan 0.000 0.426 373 T N 2.131 116.759 114.554 0.124 0.000 2.720 373 T HA -0.103 4.247 4.350 0.000 0.000 0.268 373 T C 2.329 177.149 174.700 0.199 0.000 1.037 373 T CA 1.256 63.463 62.100 0.178 0.000 1.144 373 T CB -0.612 68.338 68.868 0.138 0.000 0.864 373 T HN 0.428 nan 8.240 nan 0.000 0.444 374 A N 1.734 124.618 122.820 0.107 0.000 1.865 374 A HA -0.181 4.139 4.320 0.000 0.000 0.217 374 A C 2.206 179.829 177.584 0.065 0.000 1.191 374 A CA 2.166 54.234 52.037 0.052 0.000 0.623 374 A CB -0.704 18.300 19.000 0.007 0.000 0.826 374 A HN 0.495 nan 8.150 nan 0.000 0.444 375 K N -1.548 118.904 120.400 0.086 0.000 2.127 375 K HA -0.238 4.082 4.320 0.000 0.000 0.208 375 K C 1.746 178.429 176.600 0.138 0.000 1.047 375 K CA 1.942 58.282 56.287 0.088 0.000 0.927 375 K CB -0.361 32.195 32.500 0.094 0.000 0.716 375 K HN 0.452 nan 8.250 nan 0.000 0.450 376 F N 1.490 121.460 119.950 0.035 0.000 2.014 376 F HA -0.227 4.300 4.527 0.000 0.000 0.295 376 F C 2.073 177.901 175.800 0.048 0.000 1.145 376 F CA 1.916 59.948 58.000 0.052 0.000 1.178 376 F CB -1.154 37.895 39.000 0.082 0.000 0.972 376 F HN -0.068 nan 8.300 nan 0.000 0.476 377 V N -0.356 119.344 119.914 -0.356 0.000 2.380 377 V HA -0.293 3.827 4.120 0.000 0.000 0.251 377 V C 1.932 177.859 176.094 -0.278 0.000 1.063 377 V CA 2.563 64.579 62.300 -0.473 0.000 1.055 377 V CB -1.194 30.487 31.823 -0.237 0.000 0.657 377 V HN 0.360 nan 8.190 nan 0.000 0.455 378 D N 1.000 121.313 120.400 -0.145 0.000 2.219 378 D HA 0.021 4.661 4.640 0.000 0.000 0.205 378 D C 2.193 178.438 176.300 -0.091 0.000 0.970 378 D CA 1.686 55.628 54.000 -0.097 0.000 0.851 378 D CB -0.259 40.512 40.800 -0.048 0.000 0.943 378 D HN 0.659 nan 8.370 nan 0.000 0.488 379 A N 0.120 122.884 122.820 -0.093 0.000 1.970 379 A HA 0.053 4.373 4.320 0.000 0.000 0.216 379 A C 1.141 178.673 177.584 -0.087 0.000 1.170 379 A CA 0.069 52.073 52.037 -0.054 0.000 0.645 379 A CB -0.430 18.582 19.000 0.020 0.000 0.816 379 A HN 0.171 nan 8.150 nan 0.000 0.447 380 L N 0.308 121.426 121.223 -0.175 0.000 2.543 380 L HA -0.026 4.314 4.340 0.000 0.000 0.285 380 L C 1.301 178.104 176.870 -0.112 0.000 1.236 380 L CA 0.001 54.754 54.840 -0.145 0.000 0.871 380 L CB 0.344 42.275 42.059 -0.212 0.000 1.121 380 L HN 0.277 nan 8.230 nan 0.000 0.501 381 K N 2.815 123.166 120.400 -0.081 0.000 2.399 381 K HA 0.213 4.533 4.320 0.000 0.000 0.196 381 K C 1.530 178.051 176.600 -0.132 0.000 1.117 381 K CA 0.512 56.742 56.287 -0.094 0.000 0.965 381 K CB 0.584 33.047 32.500 -0.061 0.000 0.983 381 K HN 0.535 nan 8.250 nan 0.000 0.531 382 I N 2.272 122.779 120.570 -0.105 0.000 2.364 382 I HA -0.017 4.153 4.170 0.000 0.000 0.241 382 I C -1.468 174.509 176.117 -0.233 0.000 1.082 382 I CA -0.236 60.986 61.300 -0.132 0.000 1.401 382 I CB -0.824 37.163 38.000 -0.022 0.000 1.126 382 I HN -0.017 nan 8.210 nan 0.000 0.429 383 P HA -0.025 nan 4.420 nan 0.000 0.272 383 P C -1.373 175.746 177.300 -0.300 0.000 1.223 383 P CA 0.417 63.372 63.100 -0.242 0.000 0.784 383 P CB 0.312 31.792 31.700 -0.366 0.000 0.923 384 Y N 0.222 120.426 120.300 -0.160 0.000 2.310 384 Y HA 0.306 4.856 4.550 0.000 0.000 0.326 384 Y C 1.101 176.899 175.900 -0.170 0.000 1.151 384 Y CA -0.415 57.603 58.100 -0.136 0.000 1.195 384 Y CB 0.720 39.116 38.460 -0.107 0.000 1.210 384 Y HN 0.138 nan 8.280 nan 0.000 0.483 385 I N 4.114 124.693 120.570 0.015 0.000 2.329 385 I HA 0.450 4.620 4.170 0.000 0.000 0.295 385 I C 0.134 176.228 176.117 -0.038 0.000 1.109 385 I CA 0.211 61.475 61.300 -0.060 0.000 1.297 385 I CB -0.557 37.398 38.000 -0.075 0.000 1.433 385 I HN 0.687 nan 8.210 nan 0.000 0.509 386 A N 8.007 130.794 122.820 -0.055 0.000 2.540 386 A HA 0.809 5.129 4.320 0.000 0.000 0.291 386 A C -2.872 174.682 177.584 -0.051 0.000 1.083 386 A CA -1.027 50.977 52.037 -0.055 0.000 0.650 386 A CB 1.212 20.172 19.000 -0.067 0.000 1.292 386 A HN 0.326 nan 8.150 nan 0.000 0.435 387 P HA 0.547 nan 4.420 nan 0.000 0.307 387 P C 0.358 177.631 177.300 -0.045 0.000 1.306 387 P CA 0.752 63.841 63.100 -0.018 0.000 0.742 387 P CB 0.484 32.175 31.700 -0.015 0.000 1.349 388 S N -2.326 113.342 115.700 -0.054 0.000 3.859 388 S HA 0.003 4.473 4.470 0.000 0.000 0.678 388 S C -0.913 173.635 174.600 -0.086 0.000 1.658 388 S CA 0.604 58.672 58.200 -0.220 0.000 1.761 388 S CB -1.478 61.560 63.200 -0.270 0.000 0.350 388 S HN 0.655 nan 8.310 nan 0.000 1.312 389 F N -2.468 117.311 119.950 -0.286 0.000 2.878 389 F HA 0.631 5.158 4.527 0.000 0.000 0.322 389 F C 0.812 176.289 175.800 -0.539 0.000 1.154 389 F CA -0.014 57.794 58.000 -0.319 0.000 0.896 389 F CB 0.685 39.531 39.000 -0.257 0.000 1.313 389 F HN 1.819 nan 8.300 nan 0.000 0.451 390 G N -0.475 108.136 108.800 -0.314 0.000 2.194 390 G HA2 0.218 4.178 3.960 0.000 0.000 0.236 390 G HA3 0.218 4.178 3.960 0.000 0.000 0.236 390 G C 0.303 175.031 174.900 -0.286 0.000 0.987 390 G CA -0.024 44.615 45.100 -0.768 0.000 0.635 390 G HN 1.757 nan 8.290 nan 0.000 0.520 391 G N -1.232 107.456 108.800 -0.186 0.000 2.502 391 G HA2 0.451 4.411 3.960 0.000 0.000 0.305 391 G HA3 0.451 4.411 3.960 0.000 0.000 0.305 391 G C 1.313 176.176 174.900 -0.062 0.000 1.190 391 G CA 0.395 45.415 45.100 -0.132 0.000 0.933 391 G HN 0.689 nan 8.290 nan 0.000 0.503 392 C N -0.453 118.770 119.300 -0.129 0.000 2.411 392 C HA -0.004 4.456 4.460 0.000 0.000 0.279 392 C C 1.232 176.237 174.990 0.026 0.000 1.288 392 C CA 0.399 59.378 59.018 -0.065 0.000 1.764 392 C CB -1.059 26.590 27.740 -0.153 0.000 1.974 392 C HN 0.649 nan 8.230 nan 0.000 0.498 393 E N 1.133 121.352 120.200 0.032 0.000 2.313 393 E HA 0.278 4.628 4.350 0.000 0.000 0.276 393 E C 0.077 176.739 176.600 0.104 0.000 1.031 393 E CA 0.190 56.655 56.400 0.110 0.000 0.857 393 E CB 0.537 30.350 29.700 0.188 0.000 1.040 393 E HN 0.179 nan 8.360 nan 0.000 0.408 394 S N 1.994 117.758 115.700 0.106 0.000 2.565 394 S HA 0.421 4.891 4.470 0.000 0.000 0.276 394 S C -0.036 174.527 174.600 -0.062 0.000 1.326 394 S CA -0.354 57.880 58.200 0.056 0.000 1.045 394 S CB 0.186 63.467 63.200 0.133 0.000 0.918 394 S HN 0.305 nan 8.310 nan 0.000 0.505 395 I N 2.562 123.002 120.570 -0.217 0.000 2.686 395 I HA 0.533 4.703 4.170 0.000 0.000 0.295 395 I C -0.849 174.955 176.117 -0.522 0.000 1.114 395 I CA -0.918 60.232 61.300 -0.250 0.000 1.038 395 I CB 2.151 40.088 38.000 -0.104 0.000 1.238 395 I HN 0.329 nan 8.210 nan 0.000 0.420 396 V N 1.017 120.664 119.914 -0.445 0.000 3.040 396 V HA 0.856 4.976 4.120 0.000 0.000 0.312 396 V C -1.386 174.564 176.094 -0.241 0.000 1.115 396 V CA -0.533 61.483 62.300 -0.472 0.000 0.998 396 V CB 2.200 33.693 31.823 -0.550 0.000 1.042 396 V HN 0.881 nan 8.190 nan 0.000 0.433 397 D N 1.110 121.399 120.400 -0.184 0.000 2.683 397 D HA 0.206 4.846 4.640 0.000 0.000 0.246 397 D C -1.401 174.849 176.300 -0.082 0.000 1.238 397 D CA -0.538 53.397 54.000 -0.108 0.000 0.759 397 D CB 2.321 43.083 40.800 -0.065 0.000 1.349 397 D HN 0.597 nan 8.370 nan 0.000 0.426 398 Q N 1.088 120.859 119.800 -0.048 0.000 2.560 398 Q HA 0.307 4.647 4.340 0.000 0.000 0.238 398 Q C -1.811 174.208 176.000 0.032 0.000 1.079 398 Q CA -1.988 53.804 55.803 -0.018 0.000 0.866 398 Q CB 1.490 30.221 28.738 -0.012 0.000 1.153 398 Q HN 0.176 nan 8.270 nan 0.000 0.530 399 P HA -0.368 nan 4.420 nan 0.000 0.222 399 P C 0.888 178.335 177.300 0.245 0.000 1.157 399 P CA 2.172 65.351 63.100 0.131 0.000 0.905 399 P CB 0.237 31.959 31.700 0.036 0.000 0.792 400 A N -1.180 121.737 122.820 0.161 0.000 1.884 400 A HA -0.256 4.064 4.320 0.000 0.000 0.219 400 A C 2.226 180.045 177.584 0.392 0.000 1.197 400 A CA 2.491 54.672 52.037 0.240 0.000 0.637 400 A CB -1.617 17.505 19.000 0.202 0.000 0.827 400 A HN 0.205 nan 8.150 nan 0.000 0.450 401 I N -2.490 118.234 120.570 0.257 0.000 2.270 401 I HA -0.125 4.045 4.170 0.000 0.000 0.239 401 I C 2.515 178.708 176.117 0.126 0.000 1.080 401 I CA 1.133 62.526 61.300 0.154 0.000 1.383 401 I CB -0.395 37.484 38.000 -0.203 0.000 1.097 401 I HN 0.257 nan 8.210 nan 0.000 0.420 402 M N 1.130 120.772 119.600 0.071 0.000 2.116 402 M HA -0.224 4.256 4.480 0.000 0.000 0.255 402 M C 1.395 177.745 176.300 0.084 0.000 1.075 402 M CA 1.850 57.183 55.300 0.054 0.000 1.087 402 M CB -0.661 31.964 32.600 0.043 0.000 1.340 402 M HN 0.254 nan 8.290 nan 0.000 0.402 403 S N -2.955 112.830 115.700 0.140 0.000 3.093 403 S HA 0.278 4.748 4.470 0.000 0.000 0.251 403 S C -0.200 174.286 174.600 -0.190 0.000 0.905 403 S CA -0.543 57.654 58.200 -0.005 0.000 1.124 403 S CB -0.138 63.031 63.200 -0.051 0.000 1.124 403 S HN 0.481 nan 8.310 nan 0.000 0.574 404 Y N -1.195 119.193 120.300 0.147 0.000 2.926 404 Y HA 0.291 4.841 4.550 0.000 0.000 0.279 404 Y C 0.936 176.944 175.900 0.181 0.000 1.035 404 Y CA -1.040 57.140 58.100 0.133 0.000 1.268 404 Y CB 0.124 38.652 38.460 0.114 0.000 1.392 404 Y HN 0.514 nan 8.280 nan 0.000 0.585 405 W N 2.922 124.295 121.300 0.120 0.000 2.525 405 W HA -0.146 4.514 4.660 0.000 0.000 0.259 405 W C 1.159 177.714 176.519 0.059 0.000 1.253 405 W CA 1.948 59.342 57.345 0.081 0.000 1.262 405 W CB 0.256 29.746 29.460 0.051 0.000 1.122 405 W HN 0.348 nan 8.180 nan 0.000 0.607 406 D N 0.346 120.803 120.400 0.095 0.000 2.363 406 D HA -0.076 4.564 4.640 0.000 0.000 0.220 406 D C 0.715 176.983 176.300 -0.054 0.000 0.994 406 D CA 0.605 54.604 54.000 -0.002 0.000 0.890 406 D CB -0.394 40.420 40.800 0.022 0.000 0.906 406 D HN 0.161 nan 8.370 nan 0.000 0.530 407 L N 0.608 121.802 121.223 -0.047 0.000 2.304 407 L HA 0.293 4.633 4.340 0.000 0.000 0.268 407 L C 0.671 177.457 176.870 -0.139 0.000 1.010 407 L CA -1.140 53.675 54.840 -0.041 0.000 0.813 407 L CB 1.824 43.927 42.059 0.074 0.000 1.315 407 L HN -0.080 nan 8.230 nan 0.000 0.445 408 S N -0.748 114.890 115.700 -0.104 0.000 2.617 408 S HA 0.075 4.545 4.470 0.000 0.000 0.269 408 S C 0.577 175.114 174.600 -0.105 0.000 1.292 408 S CA -0.481 57.640 58.200 -0.132 0.000 1.010 408 S CB 1.525 64.672 63.200 -0.088 0.000 0.944 408 S HN 0.689 nan 8.310 nan 0.000 0.536 409 Q N 1.978 121.709 119.800 -0.115 0.000 2.173 409 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 409 Q C 1.839 177.815 176.000 -0.040 0.000 0.989 409 Q CA 2.658 58.421 55.803 -0.065 0.000 0.872 409 Q CB -0.687 28.022 28.738 -0.048 0.000 0.909 409 Q HN 0.890 nan 8.270 nan 0.000 0.420 410 S N 0.027 115.701 115.700 -0.044 0.000 2.357 410 S HA -0.094 4.376 4.470 0.000 0.000 0.221 410 S C 1.482 176.055 174.600 -0.045 0.000 1.031 410 S CA 0.963 59.139 58.200 -0.040 0.000 0.982 410 S CB -0.399 62.778 63.200 -0.039 0.000 0.853 410 S HN 0.398 nan 8.310 nan 0.000 0.458 411 D N 1.304 121.681 120.400 -0.037 0.000 2.219 411 D HA 0.020 4.660 4.640 0.000 0.000 0.205 411 D C 2.141 178.441 176.300 -0.000 0.000 0.970 411 D CA 0.593 54.579 54.000 -0.023 0.000 0.851 411 D CB -0.164 40.636 40.800 -0.001 0.000 0.943 411 D HN 0.355 nan 8.370 nan 0.000 0.488 412 R N 0.495 120.994 120.500 -0.002 0.000 2.061 412 R HA 0.005 4.345 4.340 0.000 0.000 0.230 412 R C 2.233 178.510 176.300 -0.038 0.000 1.140 412 R CA 1.124 57.223 56.100 -0.002 0.000 0.940 412 R CB -0.379 29.922 30.300 0.001 0.000 0.839 412 R HN 0.052 nan 8.270 nan 0.000 0.429 413 A N 1.389 124.188 122.820 -0.036 0.000 2.139 413 A HA -0.201 4.119 4.320 0.000 0.000 0.221 413 A C 1.900 179.436 177.584 -0.080 0.000 1.159 413 A CA 1.335 53.349 52.037 -0.039 0.000 0.662 413 A CB -0.390 18.592 19.000 -0.031 0.000 0.796 413 A HN 0.244 nan 8.150 nan 0.000 0.463 414 K N -2.180 118.142 120.400 -0.131 0.000 2.362 414 K HA -0.150 4.170 4.320 0.000 0.000 0.202 414 K C -0.461 175.825 176.600 -0.524 0.000 1.045 414 K CA 1.046 57.149 56.287 -0.307 0.000 0.936 414 K CB -0.145 32.157 32.500 -0.330 0.000 0.747 414 K HN 0.587 nan 8.250 nan 0.000 0.467 415 Y N -0.755 119.533 120.300 -0.021 0.000 2.614 415 Y HA 0.221 4.771 4.550 0.000 0.000 0.296 415 Y C 0.809 176.721 175.900 0.021 0.000 0.942 415 Y CA -0.389 57.709 58.100 -0.003 0.000 1.111 415 Y CB 0.925 39.385 38.460 0.000 0.000 1.182 415 Y HN 0.141 nan 8.280 nan 0.000 0.624 416 G N 0.329 109.199 108.800 0.117 0.000 2.343 416 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 416 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 416 G C 0.403 175.416 174.900 0.188 0.000 0.989 416 G CA 0.466 45.626 45.100 0.100 0.000 0.627 416 G HN 0.282 nan 8.290 nan 0.000 0.549 417 I N 2.151 122.765 120.570 0.073 0.000 2.818 417 I HA 0.106 4.276 4.170 0.000 0.000 0.285 417 I C 0.935 177.050 176.117 -0.003 0.000 1.160 417 I CA 0.638 61.897 61.300 -0.067 0.000 1.370 417 I CB -0.675 37.083 38.000 -0.403 0.000 1.440 417 I HN 0.129 nan 8.210 nan 0.000 0.555 418 M N 4.863 124.497 119.600 0.056 0.000 2.444 418 M HA 0.223 4.703 4.480 0.000 0.000 0.319 418 M C 1.068 177.413 176.300 0.075 0.000 1.183 418 M CA -0.494 54.847 55.300 0.069 0.000 1.032 418 M CB 0.978 33.635 32.600 0.096 0.000 1.569 418 M HN 0.297 nan 8.290 nan 0.000 0.468 419 D N 0.612 121.066 120.400 0.091 0.000 2.312 419 D HA -0.068 4.572 4.640 0.000 0.000 0.211 419 D C 1.213 177.571 176.300 0.096 0.000 0.964 419 D CA 1.057 55.124 54.000 0.111 0.000 0.877 419 D CB -0.092 40.782 40.800 0.124 0.000 0.924 419 D HN 0.623 nan 8.370 nan 0.000 0.515 420 N N 0.192 118.948 118.700 0.093 0.000 2.251 420 N HA -0.024 4.716 4.740 0.000 0.000 0.181 420 N C 0.474 176.031 175.510 0.078 0.000 1.019 420 N CA -0.268 52.840 53.050 0.097 0.000 0.862 420 N CB -0.053 38.503 38.487 0.114 0.000 0.992 420 N HN 0.004 nan 8.380 nan 0.000 0.429 421 L N 2.297 123.567 121.223 0.077 0.000 2.747 421 L HA -0.035 4.305 4.340 0.000 0.000 0.286 421 L C -0.720 176.106 176.870 -0.072 0.000 1.216 421 L CA 0.538 55.395 54.840 0.029 0.000 0.930 421 L CB -0.086 41.986 42.059 0.023 0.000 1.216 421 L HN -0.096 nan 8.230 nan 0.000 0.486 422 V N 6.765 126.542 119.914 -0.229 0.000 2.656 422 V HA 0.564 4.684 4.120 0.000 0.000 0.307 422 V C -0.010 175.848 176.094 -0.394 0.000 1.051 422 V CA -0.869 61.228 62.300 -0.338 0.000 0.893 422 V CB 2.018 33.545 31.823 -0.494 0.000 0.999 422 V HN 0.750 nan 8.190 nan 0.000 0.426 423 R N 3.143 123.510 120.500 -0.221 0.000 2.360 423 R HA 0.449 4.789 4.340 0.000 0.000 0.318 423 R C -1.948 174.303 176.300 -0.082 0.000 0.950 423 R CA -0.449 55.577 56.100 -0.123 0.000 0.837 423 R CB 1.203 31.442 30.300 -0.101 0.000 1.165 423 R HN 0.582 nan 8.270 nan 0.000 0.458 424 F N 2.205 122.088 119.950 -0.111 0.000 2.411 424 F HA 0.231 4.758 4.527 0.000 0.000 0.352 424 F C 0.149 175.788 175.800 -0.269 0.000 1.123 424 F CA -0.319 57.547 58.000 -0.223 0.000 1.044 424 F CB 1.816 40.652 39.000 -0.274 0.000 1.135 424 F HN 0.321 nan 8.300 nan 0.000 0.461 425 S N 7.308 122.928 115.700 -0.133 0.000 2.567 425 S HA 0.386 4.856 4.470 0.000 0.000 0.262 425 S C -0.545 174.149 174.600 0.157 0.000 1.237 425 S CA -0.557 57.694 58.200 0.086 0.000 1.093 425 S CB -0.860 62.400 63.200 0.100 0.000 1.095 425 S HN 0.378 nan 8.310 nan 0.000 0.489 426 F N 2.937 123.222 119.950 0.557 0.000 2.623 426 F HA 0.256 4.783 4.527 0.000 0.000 0.383 426 F C 1.716 177.708 175.800 0.320 0.000 1.077 426 F CA 0.950 59.240 58.000 0.483 0.000 1.268 426 F CB 0.124 39.328 39.000 0.340 0.000 1.053 426 F HN 0.621 nan 8.300 nan 0.000 0.571 427 G N 1.640 110.687 108.800 0.412 0.000 3.152 427 G HA2 0.241 4.201 3.960 0.000 0.000 0.157 427 G HA3 0.241 4.201 3.960 0.000 0.000 0.157 427 G C 0.428 175.474 174.900 0.243 0.000 1.786 427 G CA -0.037 45.217 45.100 0.256 0.000 1.055 427 G HN 0.476 nan 8.290 nan 0.000 0.528 428 V N 0.188 120.203 119.914 0.168 0.000 3.382 428 V HA 0.208 4.328 4.120 0.000 0.000 0.296 428 V C 0.092 176.257 176.094 0.120 0.000 1.529 428 V CA 0.043 62.423 62.300 0.133 0.000 1.048 428 V CB 0.326 32.195 31.823 0.076 0.000 0.878 428 V HN 0.511 nan 8.190 nan 0.000 0.442 429 E N 0.973 121.252 120.200 0.132 0.000 2.438 429 E HA 0.073 4.423 4.350 0.000 0.000 0.261 429 E C -0.054 176.617 176.600 0.117 0.000 1.103 429 E CA 0.149 56.614 56.400 0.108 0.000 0.959 429 E CB 0.276 30.039 29.700 0.105 0.000 0.958 429 E HN 0.295 nan 8.360 nan 0.000 0.447 430 D N 0.171 120.626 120.400 0.092 0.000 2.488 430 D HA -0.086 4.554 4.640 0.000 0.000 0.238 430 D C 0.220 176.595 176.300 0.125 0.000 1.138 430 D CA 0.200 54.263 54.000 0.104 0.000 0.873 430 D CB 0.338 41.182 40.800 0.073 0.000 1.183 430 D HN 0.365 nan 8.370 nan 0.000 0.458 431 F N 3.158 123.110 119.950 0.004 0.000 2.025 431 F HA -0.277 4.250 4.527 0.000 0.000 0.297 431 F C 1.855 177.644 175.800 -0.019 0.000 1.132 431 F CA 1.839 59.824 58.000 -0.025 0.000 1.191 431 F CB -0.309 38.659 39.000 -0.053 0.000 0.963 431 F HN 0.454 nan 8.300 nan 0.000 0.481 432 D N 0.455 120.832 120.400 -0.038 0.000 2.157 432 D HA -0.237 4.403 4.640 0.000 0.000 0.191 432 D C 1.991 178.190 176.300 -0.169 0.000 1.004 432 D CA 1.844 55.755 54.000 -0.149 0.000 0.854 432 D CB -0.750 40.056 40.800 0.009 0.000 0.936 432 D HN 0.382 nan 8.370 nan 0.000 0.446 433 D N 0.096 120.451 120.400 -0.075 0.000 2.116 433 D HA -0.123 4.517 4.640 0.000 0.000 0.193 433 D C 2.441 178.698 176.300 -0.071 0.000 0.998 433 D CA 0.525 54.496 54.000 -0.048 0.000 0.836 433 D CB -0.336 40.462 40.800 -0.003 0.000 0.951 433 D HN 0.230 nan 8.370 nan 0.000 0.449 434 L N 0.713 121.882 121.223 -0.089 0.000 1.976 434 L HA -0.183 4.157 4.340 0.000 0.000 0.209 434 L C 2.585 179.355 176.870 -0.168 0.000 1.071 434 L CA 1.357 56.161 54.840 -0.059 0.000 0.746 434 L CB -0.505 41.560 42.059 0.010 0.000 0.890 434 L HN -0.000 nan 8.230 nan 0.000 0.432 435 K N 0.478 120.630 120.400 -0.412 0.000 2.034 435 K HA -0.292 4.028 4.320 0.000 0.000 0.214 435 K C 2.089 178.565 176.600 -0.206 0.000 1.051 435 K CA 1.917 57.948 56.287 -0.427 0.000 0.931 435 K CB -0.270 31.793 32.500 -0.729 0.000 0.715 435 K HN 0.286 nan 8.250 nan 0.000 0.446 436 A N 1.242 123.962 122.820 -0.166 0.000 1.917 436 A HA -0.256 4.064 4.320 0.000 0.000 0.219 436 A C 1.914 179.475 177.584 -0.038 0.000 1.182 436 A CA 2.240 54.229 52.037 -0.079 0.000 0.633 436 A CB -0.931 18.032 19.000 -0.061 0.000 0.819 436 A HN 0.636 nan 8.150 nan 0.000 0.448 437 D N -0.077 120.304 120.400 -0.033 0.000 2.088 437 D HA -0.148 4.492 4.640 0.000 0.000 0.191 437 D C 1.843 178.171 176.300 0.047 0.000 0.992 437 D CA 1.611 55.617 54.000 0.009 0.000 0.831 437 D CB -0.300 40.514 40.800 0.025 0.000 0.973 437 D HN 0.436 nan 8.370 nan 0.000 0.447 438 I N 0.201 120.800 120.570 0.048 0.000 2.113 438 I HA -0.324 3.846 4.170 0.000 0.000 0.242 438 I C 2.595 178.784 176.117 0.119 0.000 1.064 438 I CA 0.892 62.265 61.300 0.121 0.000 1.320 438 I CB -0.441 37.563 38.000 0.006 0.000 1.028 438 I HN 0.154 nan 8.210 nan 0.000 0.406 439 L N 0.202 121.440 121.223 0.026 0.000 1.956 439 L HA -0.297 4.043 4.340 0.000 0.000 0.216 439 L C 2.840 179.759 176.870 0.081 0.000 1.073 439 L CA 1.845 56.709 54.840 0.040 0.000 0.762 439 L CB -0.888 41.183 42.059 0.021 0.000 0.889 439 L HN 0.421 nan 8.230 nan 0.000 0.433 440 Q N 0.470 120.309 119.800 0.064 0.000 2.112 440 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 440 Q C 2.117 178.179 176.000 0.104 0.000 0.987 440 Q CA 2.347 58.190 55.803 0.067 0.000 0.858 440 Q CB -0.205 28.556 28.738 0.040 0.000 0.905 440 Q HN 0.522 nan 8.270 nan 0.000 0.420 441 A N 1.061 123.966 122.820 0.141 0.000 1.908 441 A HA -0.152 4.168 4.320 0.000 0.000 0.218 441 A C 2.284 180.074 177.584 0.342 0.000 1.181 441 A CA 1.526 53.689 52.037 0.210 0.000 0.627 441 A CB -0.726 18.387 19.000 0.187 0.000 0.818 441 A HN 0.448 nan 8.150 nan 0.000 0.445 442 L N -0.855 120.544 121.223 0.293 0.000 2.217 442 L HA -0.115 4.225 4.340 0.000 0.000 0.211 442 L C 1.577 178.510 176.870 0.105 0.000 1.107 442 L CA 0.984 55.881 54.840 0.094 0.000 0.783 442 L CB -0.358 41.572 42.059 -0.215 0.000 0.919 442 L HN 0.219 nan 8.230 nan 0.000 0.442 443 D N -0.799 119.673 120.400 0.120 0.000 2.371 443 D HA -0.069 4.571 4.640 0.000 0.000 0.221 443 D C 1.661 178.012 176.300 0.084 0.000 0.986 443 D CA 0.555 54.614 54.000 0.098 0.000 0.899 443 D CB 0.181 41.029 40.800 0.080 0.000 0.902 443 D HN 0.138 nan 8.370 nan 0.000 0.530 444 S N -0.607 115.154 115.700 0.103 0.000 2.597 444 S HA 0.241 4.711 4.470 0.000 0.000 0.224 444 S C 0.883 175.539 174.600 0.092 0.000 0.955 444 S CA -0.196 58.057 58.200 0.089 0.000 0.933 444 S CB 0.998 64.254 63.200 0.092 0.000 0.788 444 S HN 0.171 nan 8.310 nan 0.000 0.488 445 I N 0.000 120.626 120.570 0.093 0.000 2.984 445 I HA 0.000 4.170 4.170 0.000 0.000 0.288 445 I CA 0.000 61.347 61.300 0.079 0.000 1.566 445 I CB 0.000 38.045 38.000 0.074 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494