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 1nhc_1_D DATA FIRST_RESID 33 DATA SEQUENCE STcTFTSASE ASESISScSD VVLSSIEVPA GETLDLSDAA DGSTITFEGT DATA SEQUENCE TSFGYKEWKG PLIRFGGKDL TVTMADGAVI DGDGSRWWDS KGTNGGKTKP DATA SEQUENCE KFMYIHDVED STFKGINIKN TPVQAISVQA TNVHLNDFTI DNSDGDDNGG DATA SEQUENCE HNTDGFDISE STGVYISGAT VKNQDDcIAI NSGESISFTG GTcSGGHGLS DATA SEQUENCE IGSVGGRDDN TVKNVTISDS TVSNSANGVR IKTIYKETGD VSEITYSNIQ DATA SEQUENCE LSGITDYGIV IEQDYENGSP TGTPSTGIPI TDVTVDGVTG TLEDDATQVY DATA SEQUENCE ILcGDGScSD WTWSGVDLSG GKTSDKcENV PSGASc 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.569 174.600 -0.052 0.000 1.055 33 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 33 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 34 T N 2.390 116.904 114.554 -0.068 0.000 2.727 34 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 34 T C 0.209 174.813 174.700 -0.159 0.000 0.915 34 T CA 0.050 62.086 62.100 -0.108 0.000 1.066 34 T CB -0.169 68.644 68.868 -0.090 0.000 0.891 34 T HN 0.466 nan 8.240 nan 0.000 0.516 35 c N 3.764 122.205 118.600 -0.264 0.000 2.329 35 c HA 0.625 5.195 4.570 -0.000 0.000 0.329 35 c C 0.870 174.563 174.090 -0.662 0.000 1.275 35 c CA -0.896 55.169 56.329 -0.439 0.000 1.726 35 c CB 0.722 42.891 42.510 -0.567 0.000 2.291 35 c HN 0.770 nan 8.230 nan 0.000 0.514 36 T N 3.423 117.670 114.554 -0.512 0.000 2.772 36 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 36 T C -0.672 173.842 174.700 -0.310 0.000 0.994 36 T CA 0.074 61.932 62.100 -0.402 0.000 0.951 36 T CB 0.152 68.910 68.868 -0.184 0.000 0.933 36 T HN 0.443 nan 8.240 nan 0.000 0.447 37 F N 1.857 121.772 119.950 -0.059 0.000 2.436 37 F HA 0.367 4.893 4.527 -0.000 0.000 0.340 37 F C 1.699 177.465 175.800 -0.057 0.000 1.113 37 F CA -1.119 56.846 58.000 -0.058 0.000 1.022 37 F CB 1.810 40.768 39.000 -0.070 0.000 1.128 37 F HN 0.562 nan 8.300 nan 0.000 0.466 38 T N -2.492 112.149 114.554 0.145 0.000 3.054 38 T HA 0.191 4.541 4.350 -0.000 0.000 0.255 38 T C 0.183 174.901 174.700 0.030 0.000 1.035 38 T CA -0.059 62.076 62.100 0.059 0.000 0.941 38 T CB -0.110 68.778 68.868 0.033 0.000 1.026 38 T HN 0.472 nan 8.240 nan 0.000 0.533 39 S N -0.508 115.209 115.700 0.028 0.000 2.595 39 S HA 0.811 5.281 4.470 -0.000 0.000 0.281 39 S C 1.205 175.772 174.600 -0.055 0.000 1.117 39 S CA -0.453 57.734 58.200 -0.021 0.000 0.873 39 S CB 1.494 64.676 63.200 -0.030 0.000 1.108 39 S HN 0.175 nan 8.310 nan 0.000 0.477 40 A N 1.883 124.663 122.820 -0.066 0.000 1.930 40 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 40 A C 2.312 179.820 177.584 -0.125 0.000 1.175 40 A CA 2.048 54.034 52.037 -0.084 0.000 0.627 40 A CB -1.569 17.397 19.000 -0.055 0.000 0.815 40 A HN 1.479 nan 8.150 nan 0.000 0.443 41 S N 0.007 115.641 115.700 -0.111 0.000 2.368 41 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 41 S C 1.696 176.177 174.600 -0.199 0.000 1.030 41 S CA 1.450 59.574 58.200 -0.126 0.000 0.999 41 S CB -0.540 62.606 63.200 -0.089 0.000 0.844 41 S HN 0.662 nan 8.310 nan 0.000 0.459 42 E N 1.710 121.776 120.200 -0.224 0.000 2.085 42 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 42 E C 2.447 178.529 176.600 -0.864 0.000 0.994 42 E CA 1.118 57.294 56.400 -0.373 0.000 0.801 42 E CB -0.435 29.155 29.700 -0.182 0.000 0.743 42 E HN 0.717 nan 8.360 nan 0.000 0.453 43 A N 0.661 122.997 122.820 -0.808 0.000 1.873 43 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 43 A C 2.245 179.526 177.584 -0.505 0.000 1.186 43 A CA 1.787 53.286 52.037 -0.897 0.000 0.616 43 A CB -0.621 18.183 19.000 -0.327 0.000 0.823 43 A HN 0.239 nan 8.150 nan 0.000 0.442 44 S N -0.497 115.017 115.700 -0.310 0.000 2.383 44 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 44 S C 1.845 176.340 174.600 -0.175 0.000 1.026 44 S CA 1.675 59.764 58.200 -0.185 0.000 0.981 44 S CB -0.330 62.793 63.200 -0.128 0.000 0.818 44 S HN 0.649 nan 8.310 nan 0.000 0.472 45 E N 0.125 120.195 120.200 -0.216 0.000 2.107 45 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 45 E C 1.723 178.234 176.600 -0.148 0.000 0.982 45 E CA 1.281 57.586 56.400 -0.157 0.000 0.809 45 E CB 0.049 29.662 29.700 -0.146 0.000 0.756 45 E HN 0.442 nan 8.360 nan 0.000 0.459 46 S N -0.249 115.300 115.700 -0.251 0.000 2.559 46 S HA 0.173 4.643 4.470 -0.000 0.000 0.226 46 S C 1.595 176.217 174.600 0.035 0.000 1.030 46 S CA -0.450 57.685 58.200 -0.107 0.000 0.956 46 S CB 0.419 63.583 63.200 -0.059 0.000 0.900 46 S HN 0.164 nan 8.310 nan 0.000 0.510 47 I N 2.794 123.335 120.570 -0.048 0.000 2.248 47 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 47 I C 2.391 178.577 176.117 0.115 0.000 1.107 47 I CA 1.656 63.049 61.300 0.155 0.000 1.373 47 I CB -0.139 37.917 38.000 0.093 0.000 1.055 47 I HN 0.425 nan 8.210 nan 0.000 0.418 48 S N -0.248 115.486 115.700 0.057 0.000 2.440 48 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 48 S C 1.820 176.453 174.600 0.055 0.000 1.010 48 S CA 1.247 59.477 58.200 0.050 0.000 0.972 48 S CB -0.764 62.454 63.200 0.031 0.000 0.774 48 S HN 0.650 nan 8.310 nan 0.000 0.501 49 S N -0.870 114.871 115.700 0.070 0.000 2.577 49 S HA 0.366 4.836 4.470 -0.000 0.000 0.219 49 S C 0.362 175.000 174.600 0.064 0.000 0.962 49 S CA -0.517 57.720 58.200 0.062 0.000 0.921 49 S CB -0.835 62.402 63.200 0.060 0.000 0.789 49 S HN 0.554 nan 8.310 nan 0.000 0.497 50 c N 1.685 120.331 118.600 0.076 0.000 2.563 50 c HA 0.737 5.307 4.570 -0.000 0.000 0.314 50 c C 1.567 175.671 174.090 0.024 0.000 1.199 50 c CA -0.376 55.979 56.329 0.044 0.000 1.564 50 c CB 1.563 44.103 42.510 0.049 0.000 2.173 50 c HN 0.564 nan 8.230 nan 0.000 0.485 51 S N -0.504 115.196 115.700 -0.000 0.000 2.492 51 S HA 0.082 4.552 4.470 -0.000 0.000 0.218 51 S C -0.198 174.389 174.600 -0.022 0.000 1.016 51 S CA 0.454 58.651 58.200 -0.004 0.000 0.916 51 S CB -0.042 63.156 63.200 -0.005 0.000 0.791 51 S HN 0.812 nan 8.310 nan 0.000 0.513 52 D N 0.939 121.312 120.400 -0.044 0.000 2.620 52 D HA 0.552 5.192 4.640 -0.000 0.000 0.252 52 D C -1.538 174.689 176.300 -0.120 0.000 1.207 52 D CA -0.364 53.595 54.000 -0.068 0.000 0.884 52 D CB 2.020 42.781 40.800 -0.065 0.000 1.262 52 D HN 0.014 nan 8.370 nan 0.000 0.552 53 V N 3.773 123.612 119.914 -0.126 0.000 2.540 53 V HA 0.527 4.647 4.120 -0.000 0.000 0.302 53 V C -0.230 175.737 176.094 -0.212 0.000 1.035 53 V CA -0.819 61.356 62.300 -0.209 0.000 0.873 53 V CB 1.984 33.750 31.823 -0.096 0.000 0.992 53 V HN 0.392 nan 8.190 nan 0.000 0.428 54 V N 6.233 125.973 119.914 -0.290 0.000 2.409 54 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 54 V C -0.255 175.715 176.094 -0.206 0.000 1.020 54 V CA -0.479 61.694 62.300 -0.211 0.000 0.848 54 V CB 1.745 33.471 31.823 -0.161 0.000 0.990 54 V HN 0.652 nan 8.190 nan 0.000 0.430 55 L N 4.147 125.258 121.223 -0.187 0.000 2.270 55 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 55 L C 0.532 177.371 176.870 -0.052 0.000 1.059 55 L CA 0.142 54.901 54.840 -0.135 0.000 0.839 55 L CB 1.288 43.143 42.059 -0.340 0.000 1.221 55 L HN 0.615 nan 8.230 nan 0.000 0.431 56 S N 1.777 117.466 115.700 -0.018 0.000 2.415 56 S HA 0.191 4.661 4.470 -0.000 0.000 0.313 56 S C 0.641 175.248 174.600 0.012 0.000 1.067 56 S CA -0.472 57.727 58.200 -0.002 0.000 1.099 56 S CB 0.173 63.365 63.200 -0.013 0.000 0.991 56 S HN 0.687 nan 8.310 nan 0.000 0.491 57 S N 3.402 119.117 115.700 0.026 0.000 3.491 57 S HA -0.182 4.288 4.470 -0.000 0.000 0.371 57 S C 0.310 174.904 174.600 -0.009 0.000 0.980 57 S CA 0.420 58.629 58.200 0.015 0.000 1.204 57 S CB -1.756 61.450 63.200 0.010 0.000 0.915 57 S HN 0.783 nan 8.310 nan 0.000 0.482 58 I N 1.323 121.883 120.570 -0.017 0.000 2.556 58 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 58 I C 0.858 176.900 176.117 -0.125 0.000 1.114 58 I CA 0.392 61.659 61.300 -0.054 0.000 1.418 58 I CB 0.664 38.635 38.000 -0.048 0.000 1.394 58 I HN 0.311 nan 8.210 nan 0.000 0.552 59 E N 6.611 126.746 120.200 -0.108 0.000 2.063 59 E HA 0.295 4.645 4.350 -0.000 0.000 0.265 59 E C -1.109 175.419 176.600 -0.120 0.000 0.919 59 E CA -0.657 55.663 56.400 -0.132 0.000 0.756 59 E CB 1.009 30.671 29.700 -0.063 0.000 1.120 59 E HN 0.373 nan 8.360 nan 0.000 0.414 60 V N 6.308 126.104 119.914 -0.197 0.000 2.572 60 V HA 0.140 4.260 4.120 -0.000 0.000 0.291 60 V C -1.976 174.132 176.094 0.024 0.000 1.039 60 V CA -1.376 60.882 62.300 -0.070 0.000 1.055 60 V CB 0.547 32.371 31.823 0.000 0.000 0.969 60 V HN 0.727 nan 8.190 nan 0.000 0.482 61 P HA 0.172 nan 4.420 nan 0.000 0.269 61 P C -0.243 177.069 177.300 0.019 0.000 1.209 61 P CA -0.104 62.998 63.100 0.004 0.000 0.776 61 P CB 0.433 32.108 31.700 -0.040 0.000 0.876 62 A N 2.723 125.549 122.820 0.010 0.000 2.567 62 A HA 0.367 4.687 4.320 -0.000 0.000 0.240 62 A C 1.543 178.969 177.584 -0.265 0.000 1.053 62 A CA 0.838 52.863 52.037 -0.020 0.000 0.755 62 A CB -1.564 17.426 19.000 -0.017 0.000 0.978 62 A HN 0.908 nan 8.150 nan 0.000 0.507 63 G N 1.727 110.186 108.800 -0.567 0.000 2.148 63 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 63 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 63 G C -0.072 173.940 174.900 -1.480 0.000 0.981 63 G CA 0.664 44.833 45.100 -1.552 0.000 0.670 63 G HN 0.917 nan 8.290 nan 0.000 0.528 64 E N -0.158 119.680 120.200 -0.603 0.000 2.277 64 E HA 0.559 4.909 4.350 -0.000 0.000 0.266 64 E C -0.608 176.102 176.600 0.184 0.000 0.901 64 E CA -0.662 55.599 56.400 -0.232 0.000 0.782 64 E CB 1.535 31.164 29.700 -0.118 0.000 1.228 64 E HN 0.078 nan 8.360 nan 0.000 0.424 65 T N 1.868 116.541 114.554 0.200 0.000 2.799 65 T HA 0.170 4.520 4.350 -0.000 0.000 0.286 65 T C -0.249 174.495 174.700 0.072 0.000 0.973 65 T CA -0.617 61.591 62.100 0.180 0.000 1.035 65 T CB 0.399 69.333 68.868 0.109 0.000 0.932 65 T HN 0.167 nan 8.240 nan 0.000 0.469 66 L N 4.428 125.693 121.223 0.071 0.000 2.515 66 L HA 0.248 4.588 4.340 -0.000 0.000 0.281 66 L C -0.102 176.727 176.870 -0.069 0.000 1.131 66 L CA -0.132 54.712 54.840 0.007 0.000 0.905 66 L CB -0.467 41.619 42.059 0.045 0.000 1.246 66 L HN 0.471 nan 8.230 nan 0.000 0.463 67 D N 4.791 125.150 120.400 -0.068 0.000 2.443 67 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 67 D C 0.384 176.635 176.300 -0.082 0.000 1.097 67 D CA -0.102 53.856 54.000 -0.070 0.000 0.865 67 D CB 0.571 41.349 40.800 -0.037 0.000 1.034 67 D HN 0.608 nan 8.370 nan 0.000 0.511 68 L N 2.607 123.766 121.223 -0.106 0.000 2.741 68 L HA 0.087 4.427 4.340 -0.000 0.000 0.237 68 L C 1.915 178.806 176.870 0.034 0.000 1.178 68 L CA -0.101 54.701 54.840 -0.064 0.000 0.973 68 L CB 0.007 41.975 42.059 -0.152 0.000 1.255 68 L HN 0.290 nan 8.230 nan 0.000 0.498 69 S N -2.092 113.632 115.700 0.040 0.000 2.515 69 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 69 S C 0.935 175.590 174.600 0.091 0.000 0.987 69 S CA 0.492 58.751 58.200 0.099 0.000 0.936 69 S CB -0.105 63.151 63.200 0.093 0.000 0.766 69 S HN 0.351 nan 8.310 nan 0.000 0.528 70 D N 2.128 122.563 120.400 0.059 0.000 2.427 70 D HA 0.431 5.071 4.640 -0.000 0.000 0.224 70 D C 0.501 176.837 176.300 0.060 0.000 1.157 70 D CA 0.063 54.095 54.000 0.053 0.000 0.828 70 D CB 0.473 41.290 40.800 0.028 0.000 0.974 70 D HN 0.540 nan 8.370 nan 0.000 0.498 71 A N 0.874 123.744 122.820 0.084 0.000 2.561 71 A HA 0.386 4.706 4.320 -0.000 0.000 0.234 71 A C 0.745 178.374 177.584 0.075 0.000 1.055 71 A CA -0.083 52.008 52.037 0.090 0.000 0.756 71 A CB 0.327 19.399 19.000 0.120 0.000 0.986 71 A HN 0.245 nan 8.150 nan 0.000 0.505 72 A N 2.801 125.659 122.820 0.063 0.000 2.388 72 A HA 0.456 4.776 4.320 -0.000 0.000 0.257 72 A C -0.002 177.610 177.584 0.047 0.000 1.095 72 A CA -0.536 51.531 52.037 0.050 0.000 0.791 72 A CB -0.065 18.960 19.000 0.042 0.000 1.029 72 A HN 0.844 nan 8.150 nan 0.000 0.489 73 D N 1.026 121.452 120.400 0.044 0.000 2.571 73 D HA 0.334 4.974 4.640 -0.000 0.000 0.231 73 D C 1.398 177.716 176.300 0.029 0.000 1.133 73 D CA 2.087 56.111 54.000 0.040 0.000 0.862 73 D CB 0.328 41.150 40.800 0.036 0.000 1.179 73 D HN 1.149 nan 8.370 nan 0.000 0.474 74 G N 1.410 110.225 108.800 0.025 0.000 2.162 74 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 74 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 74 G C 0.452 175.355 174.900 0.005 0.000 0.976 74 G CA 0.650 45.758 45.100 0.014 0.000 0.655 74 G HN 0.820 nan 8.290 nan 0.000 0.533 75 S N -0.569 115.137 115.700 0.009 0.000 2.617 75 S HA 0.707 5.177 4.470 -0.000 0.000 0.269 75 S C 0.109 174.700 174.600 -0.016 0.000 1.292 75 S CA 0.445 58.646 58.200 0.002 0.000 1.010 75 S CB 1.976 65.186 63.200 0.017 0.000 0.944 75 S HN 0.526 nan 8.310 nan 0.000 0.536 76 T N 1.944 116.483 114.554 -0.025 0.000 2.794 76 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 76 T C -0.437 174.238 174.700 -0.041 0.000 0.987 76 T CA -0.400 61.678 62.100 -0.038 0.000 0.993 76 T CB 0.292 69.139 68.868 -0.036 0.000 0.939 76 T HN 0.591 nan 8.240 nan 0.000 0.449 77 I N 2.589 123.134 120.570 -0.042 0.000 2.447 77 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 77 I C -0.150 175.936 176.117 -0.051 0.000 1.023 77 I CA -0.551 60.716 61.300 -0.055 0.000 1.083 77 I CB 2.137 40.137 38.000 -0.000 0.000 1.245 77 I HN 0.506 nan 8.210 nan 0.000 0.434 78 T N 5.923 120.415 114.554 -0.104 0.000 2.812 78 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 78 T C -0.544 174.096 174.700 -0.100 0.000 0.990 78 T CA -0.397 61.685 62.100 -0.029 0.000 0.960 78 T CB 0.655 69.513 68.868 -0.017 0.000 0.948 78 T HN 0.056 nan 8.240 nan 0.000 0.438 79 F N 2.317 122.296 119.950 0.048 0.000 2.410 79 F HA 0.469 4.996 4.527 -0.000 0.000 0.348 79 F C 0.922 176.739 175.800 0.028 0.000 1.106 79 F CA -0.647 57.383 58.000 0.049 0.000 1.163 79 F CB 0.922 39.967 39.000 0.074 0.000 1.129 79 F HN 0.485 nan 8.300 nan 0.000 0.516 80 E N 1.615 121.914 120.200 0.165 0.000 2.288 80 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 80 E C 0.371 177.026 176.600 0.093 0.000 0.885 80 E CA -0.242 56.216 56.400 0.097 0.000 0.767 80 E CB 1.704 31.425 29.700 0.034 0.000 1.220 80 E HN 0.779 nan 8.360 nan 0.000 0.427 81 G N 1.959 110.802 108.800 0.071 0.000 2.564 81 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 81 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 81 G C -0.409 174.534 174.900 0.072 0.000 1.242 81 G CA 0.034 45.169 45.100 0.058 0.000 0.951 81 G HN 0.580 nan 8.290 nan 0.000 0.564 82 T N 1.517 116.105 114.554 0.055 0.000 2.743 82 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 82 T C 0.231 174.954 174.700 0.039 0.000 0.972 82 T CA 0.334 62.467 62.100 0.055 0.000 0.967 82 T CB 1.275 70.168 68.868 0.041 0.000 0.926 82 T HN 0.705 nan 8.240 nan 0.000 0.459 83 T N 3.803 118.390 114.554 0.055 0.000 2.771 83 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 83 T C 0.413 175.016 174.700 -0.162 0.000 0.954 83 T CA -0.610 61.469 62.100 -0.035 0.000 1.045 83 T CB 0.613 69.532 68.868 0.085 0.000 0.917 83 T HN 0.716 nan 8.240 nan 0.000 0.484 84 S N 2.167 117.637 115.700 -0.382 0.000 2.704 84 S HA 0.895 5.365 4.470 -0.000 0.000 0.296 84 S C -1.440 172.678 174.600 -0.803 0.000 1.138 84 S CA -0.941 57.044 58.200 -0.359 0.000 0.875 84 S CB 1.263 64.432 63.200 -0.052 0.000 1.151 84 S HN 0.433 nan 8.310 nan 0.000 0.500 85 F N -0.291 119.755 119.950 0.160 0.000 2.581 85 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 85 F C 0.788 176.716 175.800 0.213 0.000 1.113 85 F CA -0.605 57.508 58.000 0.189 0.000 0.935 85 F CB 1.737 40.889 39.000 0.255 0.000 1.232 85 F HN 0.993 nan 8.300 nan 0.000 0.445 86 G N 0.394 109.386 108.800 0.320 0.000 2.569 86 G HA2 0.220 4.180 3.960 -0.000 0.000 0.249 86 G HA3 0.220 4.180 3.960 -0.000 0.000 0.249 86 G C -1.767 173.333 174.900 0.333 0.000 1.216 86 G CA -0.203 45.040 45.100 0.238 0.000 0.845 86 G HN 0.661 nan 8.290 nan 0.000 0.568 87 Y N 0.732 121.076 120.300 0.072 0.000 2.313 87 Y HA 0.590 5.140 4.550 0.000 0.000 0.332 87 Y C 0.255 176.174 175.900 0.033 0.000 1.071 87 Y CA -0.487 57.582 58.100 -0.052 0.000 1.169 87 Y CB 1.058 39.318 38.460 -0.333 0.000 1.192 87 Y HN 0.530 nan 8.280 nan 0.000 0.487 88 K N 4.415 124.498 120.400 -0.529 0.000 2.572 88 K HA 0.197 4.517 4.320 -0.000 0.000 0.263 88 K C -1.603 174.980 176.600 -0.028 0.000 0.932 88 K CA -0.626 55.438 56.287 -0.372 0.000 0.838 88 K CB 1.362 33.778 32.500 -0.141 0.000 1.366 88 K HN 0.750 nan 8.250 nan 0.000 0.425 89 E N 4.664 124.831 120.200 -0.054 0.000 2.029 89 E HA 0.094 4.444 4.350 -0.000 0.000 0.276 89 E C -0.721 176.088 176.600 0.348 0.000 1.163 89 E CA 0.034 56.570 56.400 0.228 0.000 0.909 89 E CB 0.314 30.097 29.700 0.138 0.000 1.046 89 E HN 0.381 nan 8.360 nan 0.000 0.406 90 W N 2.121 123.454 121.300 0.055 0.000 2.961 90 W HA 0.329 4.989 4.660 -0.000 0.000 0.368 90 W C -0.443 176.050 176.519 -0.044 0.000 1.213 90 W CA -1.108 56.237 57.345 -0.000 0.000 1.173 90 W CB 0.145 29.597 29.460 -0.013 0.000 1.487 90 W HN 0.097 nan 8.180 nan 0.000 0.585 91 K N 1.144 121.416 120.400 -0.213 0.000 2.426 91 K HA 0.350 4.670 4.320 -0.000 0.000 0.193 91 K C 1.153 177.286 176.600 -0.779 0.000 1.028 91 K CA 0.903 56.953 56.287 -0.394 0.000 1.047 91 K CB 0.099 32.514 32.500 -0.142 0.000 0.821 91 K HN 0.806 nan 8.250 nan 0.000 0.513 92 G N 2.430 110.234 108.800 -1.660 0.000 2.642 92 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 92 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 92 G C -2.678 171.657 174.900 -0.941 0.000 1.338 92 G CA -0.701 43.342 45.100 -1.762 0.000 0.883 92 G HN 0.073 nan 8.290 nan 0.000 0.570 93 P HA 0.408 nan 4.420 nan 0.000 0.277 93 P C 1.185 178.124 177.300 -0.602 0.000 1.240 93 P CA -0.544 62.007 63.100 -0.916 0.000 0.798 93 P CB 0.852 31.736 31.700 -1.359 0.000 0.979 94 L N 0.801 121.663 121.223 -0.602 0.000 2.156 94 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 94 L C 1.039 177.768 176.870 -0.234 0.000 1.095 94 L CA 1.188 55.772 54.840 -0.425 0.000 0.770 94 L CB -0.187 41.283 42.059 -0.982 0.000 0.914 94 L HN 0.331 nan 8.230 nan 0.000 0.439 95 I N -0.773 119.563 120.570 -0.391 0.000 2.569 95 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 95 I C -0.374 175.564 176.117 -0.299 0.000 1.088 95 I CA -0.521 60.610 61.300 -0.283 0.000 1.047 95 I CB 2.525 40.347 38.000 -0.296 0.000 1.237 95 I HN -0.055 nan 8.210 nan 0.000 0.421 96 R N 5.596 125.940 120.500 -0.260 0.000 2.513 96 R HA 0.617 4.957 4.340 -0.000 0.000 0.301 96 R C -1.810 174.398 176.300 -0.153 0.000 0.968 96 R CA -0.375 55.647 56.100 -0.130 0.000 0.872 96 R CB 1.323 31.588 30.300 -0.059 0.000 1.177 96 R HN 0.373 nan 8.270 nan 0.000 0.444 97 F N 1.363 121.412 119.950 0.165 0.000 2.461 97 F HA 0.800 5.327 4.527 -0.000 0.000 0.332 97 F C 0.986 176.902 175.800 0.195 0.000 1.073 97 F CA -0.045 58.087 58.000 0.221 0.000 1.017 97 F CB 2.345 41.562 39.000 0.362 0.000 1.301 97 F HN 0.684 nan 8.300 nan 0.000 0.492 98 G N -0.560 108.492 108.800 0.419 0.000 2.473 98 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 98 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 98 G C -0.983 174.055 174.900 0.230 0.000 1.575 98 G CA 0.003 45.271 45.100 0.281 0.000 0.846 98 G HN 1.261 nan 8.290 nan 0.000 0.585 99 G N -0.363 108.546 108.800 0.182 0.000 2.343 99 G HA2 0.480 4.440 3.960 -0.000 0.000 0.465 99 G HA3 0.480 4.440 3.960 -0.000 0.000 0.465 99 G C -1.183 173.791 174.900 0.124 0.000 1.282 99 G CA -0.126 45.056 45.100 0.137 0.000 0.996 99 G HN 0.952 nan 8.290 nan 0.000 0.521 100 K N -0.053 120.403 120.400 0.093 0.000 2.426 100 K HA 0.553 4.873 4.320 -0.000 0.000 0.251 100 K C -0.529 176.108 176.600 0.062 0.000 0.941 100 K CA -0.182 56.153 56.287 0.080 0.000 0.808 100 K CB 1.152 33.692 32.500 0.067 0.000 1.265 100 K HN 0.611 nan 8.250 nan 0.000 0.432 101 D N 1.979 122.415 120.400 0.060 0.000 2.723 101 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 101 D C -0.527 175.785 176.300 0.020 0.000 1.138 101 D CA 0.960 54.985 54.000 0.042 0.000 0.676 101 D CB -1.070 39.751 40.800 0.034 0.000 1.069 101 D HN 0.384 nan 8.370 nan 0.000 0.430 102 L N -0.275 120.951 121.223 0.005 0.000 2.379 102 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 102 L C 0.973 177.773 176.870 -0.116 0.000 1.084 102 L CA -0.250 54.557 54.840 -0.055 0.000 0.802 102 L CB 1.451 43.456 42.059 -0.090 0.000 1.175 102 L HN -0.198 nan 8.230 nan 0.000 0.448 103 T N 1.634 116.110 114.554 -0.129 0.000 2.809 103 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 103 T C -0.445 174.141 174.700 -0.190 0.000 0.992 103 T CA -0.392 61.623 62.100 -0.142 0.000 0.957 103 T CB 1.683 70.512 68.868 -0.065 0.000 0.942 103 T HN 0.213 nan 8.240 nan 0.000 0.439 104 V N 3.141 122.871 119.914 -0.306 0.000 2.495 104 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 104 V C 0.238 176.324 176.094 -0.013 0.000 1.031 104 V CA -0.490 61.676 62.300 -0.222 0.000 0.871 104 V CB 1.859 33.328 31.823 -0.590 0.000 0.988 104 V HN 0.953 nan 8.190 nan 0.000 0.432 105 T N 4.518 119.136 114.554 0.107 0.000 2.731 105 T HA 0.659 5.009 4.350 -0.000 0.000 0.300 105 T C -1.562 173.258 174.700 0.201 0.000 1.283 105 T CA -0.638 61.534 62.100 0.120 0.000 1.005 105 T CB 1.725 70.631 68.868 0.063 0.000 1.420 105 T HN 0.419 nan 8.240 nan 0.000 0.503 106 M N 1.964 121.644 119.600 0.133 0.000 2.456 106 M HA 0.659 5.139 4.480 -0.000 0.000 0.324 106 M C 0.295 176.653 176.300 0.096 0.000 1.124 106 M CA -0.797 54.590 55.300 0.146 0.000 0.959 106 M CB 1.082 33.728 32.600 0.077 0.000 1.692 106 M HN 0.800 nan 8.290 nan 0.000 0.444 107 A N 1.171 124.050 122.820 0.098 0.000 2.327 107 A HA 0.211 4.531 4.320 -0.000 0.000 0.255 107 A C 0.059 177.674 177.584 0.051 0.000 1.099 107 A CA -0.287 51.785 52.037 0.059 0.000 0.801 107 A CB 0.086 19.116 19.000 0.050 0.000 1.062 107 A HN 0.805 nan 8.150 nan 0.000 0.496 108 D N 0.137 120.559 120.400 0.036 0.000 2.570 108 D HA 0.262 4.902 4.640 -0.000 0.000 0.243 108 D C 1.382 177.702 176.300 0.033 0.000 1.171 108 D CA 2.052 56.071 54.000 0.030 0.000 0.879 108 D CB -0.141 40.672 40.800 0.022 0.000 1.143 108 D HN 1.260 nan 8.370 nan 0.000 0.511 109 G N 2.548 111.368 108.800 0.034 0.000 2.155 109 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.257 109 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.257 109 G C 0.485 175.410 174.900 0.042 0.000 0.983 109 G CA 0.511 45.632 45.100 0.034 0.000 0.676 109 G HN 0.894 nan 8.290 nan 0.000 0.528 110 A N -1.174 121.678 122.820 0.053 0.000 2.304 110 A HA 0.901 5.221 4.320 -0.000 0.000 0.271 110 A C 0.252 177.870 177.584 0.057 0.000 1.091 110 A CA 0.282 52.361 52.037 0.069 0.000 0.812 110 A CB 1.861 20.925 19.000 0.107 0.000 1.056 110 A HN 1.734 nan 8.150 nan 0.000 0.489 111 V N 1.719 121.672 119.914 0.064 0.000 3.120 111 V HA 0.528 4.648 4.120 -0.000 0.000 0.303 111 V C -1.402 174.734 176.094 0.071 0.000 1.238 111 V CA -0.653 61.678 62.300 0.050 0.000 1.008 111 V CB 2.020 33.876 31.823 0.056 0.000 1.064 111 V HN 0.741 nan 8.190 nan 0.000 0.434 112 I N 4.516 125.131 120.570 0.075 0.000 2.328 112 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 112 I C -1.050 175.253 176.117 0.310 0.000 1.012 112 I CA -0.256 61.157 61.300 0.187 0.000 1.195 112 I CB 1.422 39.510 38.000 0.146 0.000 1.350 112 I HN 0.547 nan 8.210 nan 0.000 0.464 113 D N 4.972 125.570 120.400 0.329 0.000 2.441 113 D HA 0.294 4.934 4.640 -0.000 0.000 0.231 113 D C 0.994 177.571 176.300 0.462 0.000 1.073 113 D CA -0.419 53.754 54.000 0.289 0.000 0.850 113 D CB 1.899 42.804 40.800 0.176 0.000 1.062 113 D HN 0.639 nan 8.370 nan 0.000 0.524 114 G N 2.722 111.750 108.800 0.380 0.000 2.650 114 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 114 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 114 G C 0.684 175.764 174.900 0.299 0.000 1.136 114 G CA 0.098 45.426 45.100 0.380 0.000 0.789 114 G HN 0.672 nan 8.290 nan 0.000 0.536 115 D N -0.372 120.125 120.400 0.162 0.000 2.704 115 D HA -0.140 4.500 4.640 -0.000 0.000 0.232 115 D C 1.651 177.922 176.300 -0.048 0.000 1.183 115 D CA 0.887 54.915 54.000 0.046 0.000 0.647 115 D CB -1.172 39.691 40.800 0.105 0.000 1.013 115 D HN 0.251 nan 8.370 nan 0.000 0.415 116 G N -0.007 108.585 108.800 -0.347 0.000 2.509 116 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 116 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 116 G C 1.638 175.697 174.900 -1.401 0.000 1.124 116 G CA 1.026 45.717 45.100 -0.682 0.000 0.776 116 G HN 0.630 nan 8.290 nan 0.000 0.547 117 S N 0.767 115.636 115.700 -1.385 0.000 2.440 117 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 117 S C 2.171 176.607 174.600 -0.275 0.000 1.010 117 S CA 1.021 58.804 58.200 -0.695 0.000 0.972 117 S CB -0.336 62.718 63.200 -0.242 0.000 0.774 117 S HN 0.497 nan 8.310 nan 0.000 0.501 118 R N -0.281 120.053 120.500 -0.277 0.000 2.159 118 R HA 0.019 4.359 4.340 -0.000 0.000 0.237 118 R C 1.842 177.994 176.300 -0.246 0.000 1.131 118 R CA 1.717 57.590 56.100 -0.378 0.000 0.982 118 R CB -0.203 29.711 30.300 -0.643 0.000 0.868 118 R HN 0.612 nan 8.270 nan 0.000 0.453 119 W N -1.084 120.212 121.300 -0.007 0.000 2.735 119 W HA 0.091 4.752 4.660 0.000 0.000 0.264 119 W C 0.019 176.651 176.519 0.189 0.000 1.233 119 W CA -0.862 56.573 57.345 0.149 0.000 1.408 119 W CB -0.099 29.438 29.460 0.129 0.000 1.038 119 W HN -0.014 nan 8.180 nan 0.000 0.603 120 W N 3.669 125.159 121.300 0.317 0.000 2.314 120 W HA 0.025 4.685 4.660 -0.000 0.000 0.339 120 W C 0.618 177.215 176.519 0.131 0.000 1.293 120 W CA 0.350 57.806 57.345 0.185 0.000 1.288 120 W CB -0.235 29.306 29.460 0.134 0.000 1.186 120 W HN 0.130 nan 8.180 nan 0.000 0.566 121 D N -1.312 119.282 120.400 0.323 0.000 2.848 121 D HA 0.038 4.678 4.640 -0.000 0.000 0.303 121 D C 0.441 176.798 176.300 0.094 0.000 1.665 121 D CA -0.126 53.983 54.000 0.182 0.000 0.807 121 D CB -0.326 40.572 40.800 0.164 0.000 1.288 121 D HN 0.177 nan 8.370 nan 0.000 0.441 122 S N -0.390 115.351 115.700 0.068 0.000 2.981 122 S HA -0.251 4.219 4.470 -0.000 0.000 0.274 122 S C 1.148 175.642 174.600 -0.178 0.000 1.297 122 S CA 1.550 59.720 58.200 -0.051 0.000 1.266 122 S CB -0.975 62.188 63.200 -0.061 0.000 1.542 122 S HN 0.546 nan 8.310 nan 0.000 0.674 123 K N 0.649 121.022 120.400 -0.045 0.000 2.360 123 K HA 0.338 4.658 4.320 -0.000 0.000 0.196 123 K C 1.732 178.389 176.600 0.096 0.000 1.049 123 K CA 0.467 56.720 56.287 -0.056 0.000 1.049 123 K CB 0.466 32.971 32.500 0.009 0.000 0.881 123 K HN 0.464 nan 8.250 nan 0.000 0.542 124 G N 2.036 110.943 108.800 0.177 0.000 2.672 124 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.324 124 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.324 124 G C 0.993 175.979 174.900 0.143 0.000 1.286 124 G CA 1.663 46.885 45.100 0.204 0.000 1.004 124 G HN 0.335 nan 8.290 nan 0.000 0.548 125 T N -1.866 112.761 114.554 0.120 0.000 3.100 125 T HA 0.155 4.505 4.350 -0.000 0.000 0.253 125 T C 1.581 176.331 174.700 0.084 0.000 1.118 125 T CA 1.514 63.660 62.100 0.076 0.000 1.058 125 T CB -0.049 68.846 68.868 0.045 0.000 0.953 125 T HN 0.462 nan 8.240 nan 0.000 0.515 126 N N 0.824 119.589 118.700 0.109 0.000 2.280 126 N HA 0.452 5.192 4.740 -0.000 0.000 0.192 126 N C 0.511 176.063 175.510 0.069 0.000 1.109 126 N CA 0.163 53.267 53.050 0.089 0.000 0.855 126 N CB 0.860 39.410 38.487 0.105 0.000 0.974 126 N HN 0.620 nan 8.380 nan 0.000 0.482 127 G N -2.114 106.730 108.800 0.074 0.000 2.523 127 G HA2 0.490 4.450 3.960 -0.000 0.000 0.291 127 G HA3 0.490 4.450 3.960 -0.000 0.000 0.291 127 G C 0.041 174.989 174.900 0.080 0.000 1.450 127 G CA -0.253 44.885 45.100 0.063 0.000 0.790 127 G HN 0.268 nan 8.290 nan 0.000 0.496 128 G N -0.102 108.743 108.800 0.075 0.000 2.574 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.286 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.286 128 G C 0.454 175.424 174.900 0.118 0.000 1.212 128 G CA 0.639 45.794 45.100 0.092 0.000 0.979 128 G HN 0.915 nan 8.290 nan 0.000 0.557 129 K N 0.756 121.251 120.400 0.159 0.000 2.380 129 K HA 0.359 4.679 4.320 -0.000 0.000 0.267 129 K C 0.341 177.061 176.600 0.199 0.000 0.990 129 K CA 0.699 57.108 56.287 0.204 0.000 0.946 129 K CB 0.163 32.841 32.500 0.297 0.000 0.937 129 K HN 0.454 nan 8.250 nan 0.000 0.491 130 T N 3.805 118.475 114.554 0.192 0.000 2.761 130 T HA 0.148 4.498 4.350 -0.000 0.000 0.296 130 T C -0.290 174.505 174.700 0.158 0.000 0.934 130 T CA -0.262 61.923 62.100 0.141 0.000 1.091 130 T CB 0.306 69.248 68.868 0.123 0.000 0.896 130 T HN 0.306 nan 8.240 nan 0.000 0.515 131 K N 4.676 125.073 120.400 -0.006 0.000 2.345 131 K HA 0.446 4.766 4.320 -0.000 0.000 0.255 131 K C -2.739 173.590 176.600 -0.452 0.000 0.934 131 K CA -2.211 53.915 56.287 -0.268 0.000 0.801 131 K CB 2.000 34.412 32.500 -0.146 0.000 1.137 131 K HN 0.294 nan 8.250 nan 0.000 0.424 132 P HA 0.157 nan 4.420 nan 0.000 0.285 132 P C -0.894 176.048 177.300 -0.597 0.000 1.259 132 P CA -0.624 61.993 63.100 -0.806 0.000 0.794 132 P CB 0.752 31.776 31.700 -1.127 0.000 0.940 133 K N 2.064 122.176 120.400 -0.480 0.000 2.469 133 K HA 0.065 4.385 4.320 -0.000 0.000 0.274 133 K C 0.665 177.047 176.600 -0.362 0.000 0.983 133 K CA 0.141 56.245 56.287 -0.305 0.000 0.974 133 K CB -0.470 31.917 32.500 -0.189 0.000 0.913 133 K HN 0.407 nan 8.250 nan 0.000 0.493 134 F N 1.315 121.044 119.950 -0.367 0.000 2.213 134 F HA 0.259 4.786 4.527 -0.000 0.000 0.272 134 F C 0.643 176.266 175.800 -0.296 0.000 1.095 134 F CA 0.481 58.252 58.000 -0.382 0.000 1.128 134 F CB 0.244 39.078 39.000 -0.276 0.000 1.091 134 F HN 0.415 nan 8.300 nan 0.000 0.530 135 M N 0.681 120.266 119.600 -0.024 0.000 2.181 135 M HA 0.306 4.786 4.480 -0.000 0.000 0.323 135 M C -2.092 174.330 176.300 0.202 0.000 1.004 135 M CA -0.733 54.554 55.300 -0.021 0.000 0.941 135 M CB 1.050 33.743 32.600 0.154 0.000 1.579 135 M HN 0.045 nan 8.290 nan 0.000 0.427 136 Y N 6.014 126.246 120.300 -0.114 0.000 2.385 136 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 136 Y C -0.052 175.857 175.900 0.015 0.000 0.965 136 Y CA -1.029 56.895 58.100 -0.294 0.000 1.180 136 Y CB 0.557 38.624 38.460 -0.655 0.000 1.139 136 Y HN 0.587 nan 8.280 nan 0.000 0.502 137 I N 5.613 126.315 120.570 0.219 0.000 2.318 137 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 137 I C -0.032 176.279 176.117 0.322 0.000 1.127 137 I CA 0.100 61.535 61.300 0.225 0.000 1.243 137 I CB -0.300 37.658 38.000 -0.069 0.000 1.498 137 I HN 0.556 nan 8.210 nan 0.000 0.535 138 H N 3.683 122.848 119.070 0.158 0.000 2.569 138 H HA 0.222 4.778 4.556 -0.000 0.000 0.357 138 H C -0.346 175.053 175.328 0.119 0.000 1.153 138 H CA -1.172 54.920 56.048 0.073 0.000 1.193 138 H CB 1.602 31.377 29.762 0.020 0.000 1.602 138 H HN 0.357 nan 8.280 nan 0.000 0.523 139 D N 0.924 121.436 120.400 0.186 0.000 2.772 139 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 139 D C -0.834 175.566 176.300 0.165 0.000 1.143 139 D CA 0.544 54.630 54.000 0.145 0.000 0.700 139 D CB -1.280 39.610 40.800 0.149 0.000 1.076 139 D HN 0.070 nan 8.370 nan 0.000 0.430 140 V N 0.100 120.118 119.914 0.173 0.000 2.555 140 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 140 V C 0.256 176.437 176.094 0.144 0.000 1.038 140 V CA -0.513 61.905 62.300 0.196 0.000 0.887 140 V CB 2.434 34.427 31.823 0.283 0.000 0.991 140 V HN -0.011 nan 8.190 nan 0.000 0.434 141 E N 2.043 122.322 120.200 0.133 0.000 2.367 141 E HA 0.519 4.869 4.350 -0.000 0.000 0.273 141 E C -0.959 175.709 176.600 0.114 0.000 0.903 141 E CA -0.761 55.703 56.400 0.106 0.000 0.764 141 E CB 1.238 30.985 29.700 0.078 0.000 1.252 141 E HN 0.632 nan 8.360 nan 0.000 0.446 142 D N 0.632 121.100 120.400 0.113 0.000 2.697 142 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 142 D C -0.848 175.531 176.300 0.131 0.000 1.167 142 D CA 1.074 55.145 54.000 0.119 0.000 0.656 142 D CB -1.199 39.653 40.800 0.086 0.000 1.025 142 D HN 0.242 nan 8.370 nan 0.000 0.419 143 S N -0.757 115.049 115.700 0.177 0.000 2.599 143 S HA 0.720 5.190 4.470 -0.000 0.000 0.287 143 S C 0.007 174.756 174.600 0.250 0.000 1.105 143 S CA -0.664 57.634 58.200 0.163 0.000 0.899 143 S CB 2.716 66.015 63.200 0.165 0.000 1.100 143 S HN 0.080 nan 8.310 nan 0.000 0.482 144 T N 2.274 116.915 114.554 0.146 0.000 2.824 144 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 144 T C -1.457 173.321 174.700 0.130 0.000 0.993 144 T CA -0.250 61.984 62.100 0.225 0.000 0.967 144 T CB 0.266 69.211 68.868 0.127 0.000 0.960 144 T HN 0.339 nan 8.240 nan 0.000 0.441 145 F N 3.649 123.713 119.950 0.190 0.000 2.449 145 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 145 F C 0.457 176.443 175.800 0.311 0.000 1.127 145 F CA -1.099 57.039 58.000 0.229 0.000 0.975 145 F CB 1.532 40.755 39.000 0.371 0.000 1.146 145 F HN 0.358 nan 8.300 nan 0.000 0.444 146 K N 0.869 121.449 120.400 0.300 0.000 2.443 146 K HA 0.709 5.029 4.320 -0.000 0.000 0.252 146 K C 0.377 177.043 176.600 0.110 0.000 0.933 146 K CA -0.852 55.572 56.287 0.228 0.000 0.792 146 K CB 2.032 34.620 32.500 0.147 0.000 1.185 146 K HN 0.762 nan 8.250 nan 0.000 0.425 147 G N 2.646 111.510 108.800 0.107 0.000 2.179 147 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 147 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 147 G C 0.138 174.980 174.900 -0.096 0.000 1.010 147 G CA -0.056 45.063 45.100 0.032 0.000 0.736 147 G HN 0.584 nan 8.290 nan 0.000 0.513 148 I N 0.782 121.137 120.570 -0.358 0.000 2.741 148 I HA 0.084 4.254 4.170 -0.000 0.000 0.288 148 I C 0.581 176.488 176.117 -0.350 0.000 1.192 148 I CA -0.107 60.870 61.300 -0.538 0.000 1.426 148 I CB 0.318 37.606 38.000 -1.186 0.000 1.367 148 I HN 0.243 nan 8.210 nan 0.000 0.563 149 N N 7.710 126.294 118.700 -0.193 0.000 2.518 149 N HA 0.523 5.263 4.740 -0.000 0.000 0.254 149 N C -1.086 174.396 175.510 -0.047 0.000 0.979 149 N CA -0.334 52.668 53.050 -0.081 0.000 0.930 149 N CB 0.823 39.292 38.487 -0.030 0.000 1.152 149 N HN 0.450 nan 8.380 nan 0.000 0.505 150 I N 2.130 122.685 120.570 -0.024 0.000 2.569 150 I HA 0.416 4.586 4.170 -0.000 0.000 0.296 150 I C -0.384 175.715 176.117 -0.030 0.000 1.028 150 I CA -0.948 60.351 61.300 -0.002 0.000 1.082 150 I CB 2.017 40.000 38.000 -0.028 0.000 1.264 150 I HN 0.446 nan 8.210 nan 0.000 0.429 151 K N 5.052 125.438 120.400 -0.022 0.000 2.464 151 K HA 0.481 4.801 4.320 -0.000 0.000 0.253 151 K C -0.904 175.673 176.600 -0.039 0.000 0.933 151 K CA -0.591 55.690 56.287 -0.011 0.000 0.801 151 K CB 1.425 33.950 32.500 0.043 0.000 1.271 151 K HN 0.531 nan 8.250 nan 0.000 0.430 152 N N 1.611 120.327 118.700 0.026 0.000 2.641 152 N HA -0.154 4.586 4.740 -0.000 0.000 0.267 152 N C -1.005 174.475 175.510 -0.051 0.000 1.087 152 N CA 1.593 54.722 53.050 0.131 0.000 0.731 152 N CB -1.501 37.032 38.487 0.077 0.000 0.886 152 N HN 0.944 nan 8.380 nan 0.000 0.547 153 T N -2.892 111.558 114.554 -0.172 0.000 2.913 153 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 153 T C -1.265 173.425 174.700 -0.016 0.000 1.029 153 T CA -1.546 60.308 62.100 -0.410 0.000 1.104 153 T CB 2.046 70.489 68.868 -0.709 0.000 0.964 153 T HN -0.116 nan 8.240 nan 0.000 0.532 154 P HA -0.038 nan 4.420 nan 0.000 0.215 154 P C 1.001 178.390 177.300 0.149 0.000 1.157 154 P CA 1.092 64.109 63.100 -0.138 0.000 0.868 154 P CB -0.016 31.182 31.700 -0.838 0.000 0.788 155 V N -5.376 114.512 119.914 -0.043 0.000 6.997 155 V HA 0.322 4.442 4.120 -0.000 0.000 0.248 155 V C -0.452 175.595 176.094 -0.079 0.000 1.621 155 V CA -0.837 61.446 62.300 -0.027 0.000 0.743 155 V CB -0.864 30.925 31.823 -0.057 0.000 1.826 155 V HN -0.323 nan 8.190 nan 0.000 0.339 156 Q N 0.872 120.623 119.800 -0.081 0.000 2.361 156 Q HA 0.594 4.934 4.340 -0.000 0.000 0.276 156 Q C 0.848 176.808 176.000 -0.068 0.000 1.022 156 Q CA 0.727 56.484 55.803 -0.076 0.000 0.898 156 Q CB 1.088 29.803 28.738 -0.038 0.000 1.246 156 Q HN 0.800 nan 8.270 nan 0.000 0.410 157 A N 3.724 126.478 122.820 -0.109 0.000 1.832 157 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 157 A C 0.339 177.968 177.584 0.074 0.000 1.242 157 A CA 0.738 52.709 52.037 -0.111 0.000 0.603 157 A CB 0.287 19.145 19.000 -0.237 0.000 0.902 157 A HN 0.644 nan 8.150 nan 0.000 0.455 158 I N 0.346 120.893 120.570 -0.039 0.000 2.389 158 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 158 I C -0.221 175.941 176.117 0.075 0.000 0.999 158 I CA -0.025 61.294 61.300 0.031 0.000 1.129 158 I CB 0.954 38.894 38.000 -0.099 0.000 1.288 158 I HN 0.178 nan 8.210 nan 0.000 0.444 159 S N 6.225 122.012 115.700 0.144 0.000 2.438 159 S HA 0.617 5.087 4.470 -0.000 0.000 0.316 159 S C -0.619 174.084 174.600 0.173 0.000 1.084 159 S CA -0.397 57.884 58.200 0.135 0.000 1.107 159 S CB 0.713 63.981 63.200 0.112 0.000 0.981 159 S HN 0.329 nan 8.310 nan 0.000 0.466 160 V N 6.471 126.451 119.914 0.109 0.000 2.357 160 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 160 V C -0.354 175.727 176.094 -0.021 0.000 1.018 160 V CA -0.493 61.849 62.300 0.069 0.000 0.841 160 V CB 1.352 33.181 31.823 0.010 0.000 0.991 160 V HN 0.876 nan 8.190 nan 0.000 0.437 161 Q N 3.782 123.562 119.800 -0.034 0.000 2.616 161 Q HA 0.764 5.104 4.340 -0.000 0.000 0.250 161 Q C -0.504 175.456 176.000 -0.068 0.000 0.991 161 Q CA -0.159 55.535 55.803 -0.181 0.000 0.707 161 Q CB 2.233 30.669 28.738 -0.503 0.000 1.247 161 Q HN 0.922 nan 8.270 nan 0.000 0.491 162 A N 1.111 123.898 122.820 -0.056 0.000 2.581 162 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 162 A C -1.025 176.540 177.584 -0.033 0.000 1.119 162 A CA -0.610 51.419 52.037 -0.013 0.000 0.670 162 A CB 2.064 21.073 19.000 0.015 0.000 1.280 162 A HN 0.276 nan 8.150 nan 0.000 0.425 163 T N 1.751 116.305 114.554 0.000 0.000 2.881 163 T HA 0.527 4.877 4.350 -0.000 0.000 0.291 163 T C -0.228 174.489 174.700 0.028 0.000 0.990 163 T CA 0.003 62.101 62.100 -0.004 0.000 0.976 163 T CB 0.806 69.680 68.868 0.011 0.000 0.970 163 T HN 1.326 nan 8.240 nan 0.000 0.438 164 N N 1.881 120.592 118.700 0.018 0.000 2.681 164 N HA -0.159 4.581 4.740 -0.000 0.000 0.259 164 N C -0.505 175.063 175.510 0.096 0.000 1.066 164 N CA 0.823 53.926 53.050 0.090 0.000 0.717 164 N CB -1.260 37.294 38.487 0.111 0.000 0.885 164 N HN 0.647 nan 8.380 nan 0.000 0.547 165 V N -0.645 119.286 119.914 0.028 0.000 2.680 165 V HA 0.679 4.799 4.120 -0.000 0.000 0.309 165 V C -0.032 176.040 176.094 -0.036 0.000 1.052 165 V CA -0.886 61.463 62.300 0.081 0.000 0.908 165 V CB 2.090 33.972 31.823 0.097 0.000 1.001 165 V HN 0.299 nan 8.190 nan 0.000 0.431 166 H N 4.778 123.970 119.070 0.204 0.000 2.481 166 H HA 0.574 5.130 4.556 -0.000 0.000 0.333 166 H C -1.024 174.396 175.328 0.153 0.000 1.066 166 H CA -0.460 55.685 56.048 0.162 0.000 1.209 166 H CB 2.143 31.978 29.762 0.121 0.000 1.445 166 H HN 0.602 nan 8.280 nan 0.000 0.488 167 L N 4.289 125.554 121.223 0.070 0.000 2.337 167 L HA 0.281 4.621 4.340 -0.000 0.000 0.269 167 L C -0.323 176.520 176.870 -0.045 0.000 1.018 167 L CA -0.682 54.105 54.840 -0.088 0.000 0.876 167 L CB 0.459 42.132 42.059 -0.644 0.000 1.236 167 L HN 0.418 nan 8.230 nan 0.000 0.436 168 N N 2.497 121.372 118.700 0.291 0.000 2.400 168 N HA 0.233 4.973 4.740 -0.000 0.000 0.288 168 N C -0.313 175.412 175.510 0.358 0.000 1.024 168 N CA -0.510 52.681 53.050 0.235 0.000 0.894 168 N CB 1.575 40.169 38.487 0.179 0.000 1.173 168 N HN 0.389 nan 8.380 nan 0.000 0.487 169 D N 0.562 121.103 120.400 0.234 0.000 2.708 169 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 169 D C -0.563 175.935 176.300 0.331 0.000 1.146 169 D CA 0.894 55.025 54.000 0.217 0.000 0.662 169 D CB -1.292 39.591 40.800 0.138 0.000 1.059 169 D HN 0.306 nan 8.370 nan 0.000 0.428 170 F N 0.489 120.516 119.950 0.128 0.000 2.459 170 F HA 0.260 4.787 4.527 -0.000 0.000 0.346 170 F C 1.560 177.432 175.800 0.121 0.000 1.128 170 F CA 0.036 58.130 58.000 0.156 0.000 1.268 170 F CB 0.958 40.126 39.000 0.280 0.000 1.161 170 F HN -0.318 nan 8.300 nan 0.000 0.583 171 T N 5.129 119.800 114.554 0.195 0.000 2.815 171 T HA 0.536 4.886 4.350 -0.000 0.000 0.289 171 T C -0.204 174.544 174.700 0.081 0.000 1.000 171 T CA -0.382 61.796 62.100 0.129 0.000 0.958 171 T CB 0.429 69.341 68.868 0.072 0.000 0.944 171 T HN 0.271 nan 8.240 nan 0.000 0.442 172 I N 3.314 123.928 120.570 0.073 0.000 2.412 172 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 172 I C -0.263 175.846 176.117 -0.014 0.000 1.063 172 I CA -0.640 60.654 61.300 -0.009 0.000 1.193 172 I CB 0.859 38.816 38.000 -0.072 0.000 1.370 172 I HN 0.453 nan 8.210 nan 0.000 0.479 173 D N 5.494 125.887 120.400 -0.012 0.000 2.479 173 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 173 D C 0.199 176.507 176.300 0.014 0.000 1.131 173 D CA -0.062 53.942 54.000 0.008 0.000 0.916 173 D CB 0.561 41.377 40.800 0.028 0.000 1.022 173 D HN 0.279 nan 8.370 nan 0.000 0.515 174 N N 1.287 119.984 118.700 -0.006 0.000 2.273 174 N HA -0.043 4.697 4.740 -0.000 0.000 0.231 174 N C 1.447 176.935 175.510 -0.037 0.000 1.134 174 N CA 0.021 53.076 53.050 0.009 0.000 0.856 174 N CB 0.670 39.116 38.487 -0.067 0.000 1.068 174 N HN 0.363 nan 8.380 nan 0.000 0.510 175 S N -0.129 115.570 115.700 -0.002 0.000 2.399 175 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 175 S C 1.257 175.858 174.600 0.001 0.000 1.022 175 S CA 0.970 59.162 58.200 -0.013 0.000 0.983 175 S CB -0.026 63.181 63.200 0.011 0.000 0.803 175 S HN 0.026 nan 8.310 nan 0.000 0.480 176 D N 2.057 122.505 120.400 0.080 0.000 2.263 176 D HA 0.021 4.661 4.640 -0.000 0.000 0.208 176 D C 1.986 178.339 176.300 0.088 0.000 0.971 176 D CA 1.144 55.240 54.000 0.159 0.000 0.867 176 D CB -0.937 40.051 40.800 0.313 0.000 0.929 176 D HN 0.610 nan 8.370 nan 0.000 0.492 177 G N 0.494 109.137 108.800 -0.261 0.000 2.509 177 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 177 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 177 G C 1.270 175.951 174.900 -0.366 0.000 1.124 177 G CA 0.379 44.996 45.100 -0.805 0.000 0.776 177 G HN 0.135 nan 8.290 nan 0.000 0.547 178 D N 1.153 121.445 120.400 -0.180 0.000 2.123 178 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 178 D C 1.498 177.768 176.300 -0.051 0.000 0.992 178 D CA 1.120 55.062 54.000 -0.097 0.000 0.833 178 D CB -0.045 40.724 40.800 -0.052 0.000 0.954 178 D HN 0.219 nan 8.370 nan 0.000 0.455 179 D N -0.869 119.524 120.400 -0.012 0.000 2.379 179 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 179 D C 0.655 176.992 176.300 0.061 0.000 1.065 179 D CA 0.085 54.100 54.000 0.024 0.000 0.848 179 D CB 0.077 40.900 40.800 0.039 0.000 0.949 179 D HN 0.123 nan 8.370 nan 0.000 0.509 180 N N 0.040 118.797 118.700 0.096 0.000 2.234 180 N HA 0.188 4.928 4.740 -0.000 0.000 0.227 180 N C 0.775 176.437 175.510 0.254 0.000 1.151 180 N CA 0.255 53.441 53.050 0.226 0.000 0.865 180 N CB 1.827 40.562 38.487 0.414 0.000 1.066 180 N HN 0.114 nan 8.380 nan 0.000 0.515 181 G N 0.569 109.399 108.800 0.050 0.000 2.132 181 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.228 181 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.228 181 G C 0.441 175.249 174.900 -0.153 0.000 1.000 181 G CA -0.225 44.891 45.100 0.026 0.000 0.693 181 G HN 0.468 nan 8.290 nan 0.000 0.515 182 G N -0.355 108.084 108.800 -0.601 0.000 2.340 182 G HA2 0.506 4.466 3.960 -0.000 0.000 0.245 182 G HA3 0.506 4.466 3.960 -0.000 0.000 0.245 182 G C -0.363 174.322 174.900 -0.359 0.000 1.294 182 G CA 0.663 45.138 45.100 -1.042 0.000 0.896 182 G HN 0.945 nan 8.290 nan 0.000 0.522 183 H N 0.425 119.280 119.070 -0.359 0.000 3.038 183 H HA 0.264 4.820 4.556 0.000 0.000 0.362 183 H C 0.401 175.643 175.328 -0.144 0.000 1.167 183 H CA -0.532 55.403 56.048 -0.189 0.000 1.197 183 H CB 0.949 30.660 29.762 -0.086 0.000 1.840 183 H HN 0.694 nan 8.280 nan 0.000 0.540 184 N N 1.246 119.658 118.700 -0.480 0.000 2.735 184 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 184 N C -0.671 174.721 175.510 -0.196 0.000 1.083 184 N CA 1.035 53.915 53.050 -0.283 0.000 0.703 184 N CB -0.889 37.529 38.487 -0.115 0.000 1.005 184 N HN 0.655 nan 8.380 nan 0.000 0.550 185 T N -2.981 111.427 114.554 -0.244 0.000 3.256 185 T HA 0.200 4.550 4.350 -0.000 0.000 0.237 185 T C -0.054 174.531 174.700 -0.191 0.000 0.908 185 T CA -0.764 61.221 62.100 -0.192 0.000 0.966 185 T CB 0.020 68.753 68.868 -0.225 0.000 1.134 185 T HN 0.038 nan 8.240 nan 0.000 0.573 186 D N 1.355 121.651 120.400 -0.172 0.000 2.478 186 D HA 0.282 4.922 4.640 -0.000 0.000 0.234 186 D C 1.494 177.707 176.300 -0.146 0.000 1.154 186 D CA 0.410 54.323 54.000 -0.146 0.000 0.874 186 D CB 0.479 41.218 40.800 -0.101 0.000 1.198 186 D HN 0.346 nan 8.370 nan 0.000 0.455 187 G N 0.427 109.152 108.800 -0.125 0.000 2.607 187 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.215 187 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.215 187 G C -0.113 174.558 174.900 -0.382 0.000 1.275 187 G CA 0.114 45.084 45.100 -0.216 0.000 0.842 187 G HN 0.399 nan 8.290 nan 0.000 0.555 188 F N 1.341 121.273 119.950 -0.030 0.000 2.477 188 F HA 0.413 4.940 4.527 0.000 0.000 0.335 188 F C -1.015 174.748 175.800 -0.062 0.000 1.130 188 F CA -1.043 56.933 58.000 -0.039 0.000 0.948 188 F CB 2.176 41.146 39.000 -0.051 0.000 1.154 188 F HN -0.035 nan 8.300 nan 0.000 0.439 189 D N 5.024 125.484 120.400 0.098 0.000 2.303 189 D HA 0.458 5.098 4.640 -0.000 0.000 0.236 189 D C -0.257 176.058 176.300 0.025 0.000 1.068 189 D CA 0.010 54.030 54.000 0.034 0.000 0.830 189 D CB 2.156 42.961 40.800 0.009 0.000 1.109 189 D HN 0.345 nan 8.370 nan 0.000 0.496 190 I N 1.613 122.175 120.570 -0.014 0.000 2.404 190 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 190 I C 0.205 176.275 176.117 -0.078 0.000 0.992 190 I CA -0.355 60.915 61.300 -0.050 0.000 1.149 190 I CB 1.606 39.560 38.000 -0.077 0.000 1.315 190 I HN 0.307 nan 8.210 nan 0.000 0.446 191 S N 2.526 118.166 115.700 -0.100 0.000 2.588 191 S HA 0.418 4.888 4.470 -0.000 0.000 0.269 191 S C -0.577 173.944 174.600 -0.132 0.000 1.157 191 S CA -0.904 57.229 58.200 -0.112 0.000 0.824 191 S CB 1.692 64.823 63.200 -0.115 0.000 1.126 191 S HN 0.741 nan 8.310 nan 0.000 0.464 192 E N -0.035 120.095 120.200 -0.117 0.000 2.269 192 E HA -0.159 4.191 4.350 -0.000 0.000 0.223 192 E C -0.690 175.843 176.600 -0.111 0.000 1.244 192 E CA 0.972 57.303 56.400 -0.114 0.000 0.713 192 E CB -1.795 27.822 29.700 -0.138 0.000 1.178 192 E HN 0.581 nan 8.360 nan 0.000 0.370 193 S N -0.428 115.208 115.700 -0.108 0.000 2.599 193 S HA 0.666 5.136 4.470 -0.000 0.000 0.287 193 S C -0.310 174.222 174.600 -0.113 0.000 1.105 193 S CA -0.724 57.410 58.200 -0.110 0.000 0.899 193 S CB 2.439 65.562 63.200 -0.128 0.000 1.100 193 S HN 0.128 nan 8.310 nan 0.000 0.482 194 T N 1.249 115.736 114.554 -0.112 0.000 3.011 194 T HA 0.622 4.972 4.350 -0.000 0.000 0.303 194 T C 0.050 174.664 174.700 -0.145 0.000 0.997 194 T CA -0.052 61.979 62.100 -0.115 0.000 1.007 194 T CB 1.243 70.071 68.868 -0.067 0.000 1.017 194 T HN 1.273 nan 8.240 nan 0.000 0.443 195 G N 2.100 110.753 108.800 -0.246 0.000 2.546 195 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.285 195 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.285 195 G C -0.429 174.102 174.900 -0.615 0.000 1.105 195 G CA -0.536 44.325 45.100 -0.399 0.000 1.189 195 G HN 0.839 nan 8.290 nan 0.000 0.534 196 V N 2.130 121.562 119.914 -0.803 0.000 2.409 196 V HA 0.620 4.740 4.120 -0.000 0.000 0.291 196 V C -0.429 175.165 176.094 -0.834 0.000 1.020 196 V CA -0.860 61.072 62.300 -0.614 0.000 0.848 196 V CB 1.368 32.972 31.823 -0.364 0.000 0.990 196 V HN 0.420 nan 8.190 nan 0.000 0.430 197 Y N 5.132 125.243 120.300 -0.314 0.000 2.345 197 Y HA 0.624 5.174 4.550 -0.000 0.000 0.331 197 Y C 0.050 175.792 175.900 -0.263 0.000 0.959 197 Y CA -0.645 57.290 58.100 -0.275 0.000 1.204 197 Y CB 1.364 39.637 38.460 -0.311 0.000 1.135 197 Y HN 0.445 nan 8.280 nan 0.000 0.477 198 I N 2.866 123.301 120.570 -0.225 0.000 2.339 198 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 198 I C -0.148 175.725 176.117 -0.407 0.000 0.994 198 I CA -0.438 60.620 61.300 -0.405 0.000 1.191 198 I CB 1.601 39.228 38.000 -0.622 0.000 1.343 198 I HN 0.506 nan 8.210 nan 0.000 0.458 199 S N 4.083 119.599 115.700 -0.307 0.000 2.538 199 S HA 0.642 5.112 4.470 -0.000 0.000 0.288 199 S C 0.489 174.966 174.600 -0.205 0.000 1.108 199 S CA 0.186 58.234 58.200 -0.254 0.000 0.971 199 S CB 1.585 64.729 63.200 -0.094 0.000 1.041 199 S HN 1.085 nan 8.310 nan 0.000 0.483 200 G N 2.273 110.940 108.800 -0.223 0.000 2.225 200 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.267 200 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.267 200 G C 0.405 175.285 174.900 -0.033 0.000 1.024 200 G CA 0.263 45.302 45.100 -0.101 0.000 0.784 200 G HN 1.415 nan 8.290 nan 0.000 0.507 201 A N -0.471 122.289 122.820 -0.099 0.000 2.407 201 A HA 0.710 5.030 4.320 -0.000 0.000 0.248 201 A C 0.635 178.316 177.584 0.162 0.000 1.082 201 A CA 0.962 53.069 52.037 0.117 0.000 0.785 201 A CB 0.651 19.772 19.000 0.203 0.000 1.020 201 A HN 0.759 nan 8.150 nan 0.000 0.489 202 T N 1.792 116.469 114.554 0.206 0.000 2.809 202 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 202 T C -0.825 173.981 174.700 0.177 0.000 0.992 202 T CA -0.248 61.952 62.100 0.167 0.000 0.957 202 T CB 1.018 69.956 68.868 0.116 0.000 0.942 202 T HN 0.469 nan 8.240 nan 0.000 0.439 203 V N 4.688 124.702 119.914 0.165 0.000 2.483 203 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 203 V C -0.446 175.681 176.094 0.055 0.000 1.027 203 V CA -0.983 61.384 62.300 0.111 0.000 0.855 203 V CB 1.732 33.639 31.823 0.141 0.000 0.995 203 V HN 0.740 nan 8.190 nan 0.000 0.424 204 K N 5.340 125.750 120.400 0.018 0.000 2.449 204 K HA 0.612 4.932 4.320 -0.000 0.000 0.257 204 K C -0.448 176.122 176.600 -0.049 0.000 0.989 204 K CA -0.575 55.709 56.287 -0.005 0.000 0.916 204 K CB 1.445 33.949 32.500 0.006 0.000 1.136 204 K HN 0.847 nan 8.250 nan 0.000 0.439 205 N N 1.034 119.687 118.700 -0.078 0.000 3.522 205 N HA 0.137 4.877 4.740 -0.000 0.000 0.328 205 N C -0.427 174.976 175.510 -0.179 0.000 1.623 205 N CA -0.669 52.296 53.050 -0.142 0.000 0.812 205 N CB 0.620 39.016 38.487 -0.152 0.000 2.008 205 N HN 0.189 nan 8.380 nan 0.000 0.601 206 Q N -0.697 118.947 119.800 -0.259 0.000 2.118 206 Q HA 0.478 4.818 4.340 -0.000 0.000 0.219 206 Q C -1.082 174.585 176.000 -0.555 0.000 0.794 206 Q CA -0.155 55.466 55.803 -0.304 0.000 1.035 206 Q CB 0.846 29.415 28.738 -0.281 0.000 1.177 206 Q HN 0.578 nan 8.270 nan 0.000 0.478 207 D N -1.044 119.021 120.400 -0.558 0.000 3.158 207 D HA 0.113 4.753 4.640 -0.000 0.000 0.314 207 D C -0.951 175.113 176.300 -0.393 0.000 1.308 207 D CA -0.492 53.016 54.000 -0.819 0.000 1.001 207 D CB 1.309 41.763 40.800 -0.577 0.000 1.389 207 D HN -0.182 nan 8.370 nan 0.000 0.595 208 D N 0.700 120.969 120.400 -0.218 0.000 2.506 208 D HA -0.048 4.592 4.640 -0.000 0.000 0.234 208 D C 1.039 177.291 176.300 -0.080 0.000 1.143 208 D CA 0.102 54.055 54.000 -0.078 0.000 0.871 208 D CB 1.073 41.844 40.800 -0.048 0.000 1.190 208 D HN 0.320 nan 8.370 nan 0.000 0.459 209 c N 3.071 121.635 118.600 -0.060 0.000 2.453 209 c HA 0.100 4.670 4.570 -0.000 0.000 0.277 209 c C 1.045 175.131 174.090 -0.007 0.000 1.262 209 c CA 0.148 56.456 56.329 -0.036 0.000 1.718 209 c CB -0.256 42.211 42.510 -0.071 0.000 2.031 209 c HN 0.599 nan 8.230 nan 0.000 0.480 210 I N 0.093 120.588 120.570 -0.125 0.000 2.769 210 I HA 0.607 4.777 4.170 -0.000 0.000 0.298 210 I C -1.093 174.967 176.117 -0.095 0.000 1.128 210 I CA -0.502 60.740 61.300 -0.096 0.000 1.031 210 I CB 2.014 39.828 38.000 -0.311 0.000 1.235 210 I HN 0.211 nan 8.210 nan 0.000 0.423 211 A N 8.116 130.902 122.820 -0.055 0.000 2.375 211 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 211 A C -1.050 176.494 177.584 -0.066 0.000 1.160 211 A CA -0.411 51.589 52.037 -0.063 0.000 0.747 211 A CB 0.655 19.624 19.000 -0.051 0.000 1.170 211 A HN 0.602 nan 8.150 nan 0.000 0.458 212 I N 3.070 123.590 120.570 -0.084 0.000 2.287 212 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 212 I C 0.568 176.637 176.117 -0.080 0.000 1.069 212 I CA -0.256 60.991 61.300 -0.090 0.000 1.237 212 I CB 0.904 38.837 38.000 -0.112 0.000 1.418 212 I HN 0.802 nan 8.210 nan 0.000 0.481 213 N N 3.012 121.668 118.700 -0.073 0.000 2.376 213 N HA -0.021 4.719 4.740 -0.000 0.000 0.177 213 N C -0.116 175.354 175.510 -0.067 0.000 1.024 213 N CA 0.273 53.283 53.050 -0.067 0.000 0.893 213 N CB 0.303 38.754 38.487 -0.060 0.000 0.980 213 N HN 0.677 nan 8.380 nan 0.000 0.439 214 S N -1.638 114.016 115.700 -0.076 0.000 2.578 214 S HA 0.794 5.264 4.470 -0.000 0.000 0.272 214 S C -0.641 173.905 174.600 -0.090 0.000 1.145 214 S CA -0.443 57.711 58.200 -0.076 0.000 0.835 214 S CB 1.891 65.049 63.200 -0.070 0.000 1.104 214 S HN 0.295 nan 8.310 nan 0.000 0.458 215 G N 0.472 109.219 108.800 -0.089 0.000 2.350 215 G HA2 0.433 4.393 3.960 -0.000 0.000 0.305 215 G HA3 0.433 4.393 3.960 -0.000 0.000 0.305 215 G C -2.379 172.460 174.900 -0.102 0.000 1.479 215 G CA -0.858 44.180 45.100 -0.103 0.000 0.949 215 G HN 0.792 nan 8.290 nan 0.000 0.651 216 E N 0.088 120.222 120.200 -0.110 0.000 2.293 216 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 216 E C -0.385 176.132 176.600 -0.138 0.000 0.879 216 E CA -0.583 55.755 56.400 -0.104 0.000 0.756 216 E CB 1.886 31.541 29.700 -0.075 0.000 1.208 216 E HN 1.047 nan 8.360 nan 0.000 0.428 217 S N 1.511 117.131 115.700 -0.133 0.000 3.625 217 S HA -0.137 4.333 4.470 -0.000 0.000 0.426 217 S C -0.268 174.146 174.600 -0.311 0.000 0.884 217 S CA 0.288 58.389 58.200 -0.164 0.000 1.322 217 S CB -1.055 62.081 63.200 -0.108 0.000 0.905 217 S HN 0.365 nan 8.310 nan 0.000 0.586 218 I N 1.662 122.069 120.570 -0.271 0.000 2.433 218 I HA 0.659 4.829 4.170 -0.000 0.000 0.292 218 I C 0.402 176.365 176.117 -0.256 0.000 1.001 218 I CA -0.349 60.758 61.300 -0.322 0.000 1.119 218 I CB 1.860 39.715 38.000 -0.243 0.000 1.289 218 I HN 0.443 nan 8.210 nan 0.000 0.438 219 S N 6.649 122.191 115.700 -0.264 0.000 2.538 219 S HA 0.694 5.163 4.470 -0.000 0.000 0.288 219 S C -1.417 173.140 174.600 -0.072 0.000 1.108 219 S CA -0.425 57.706 58.200 -0.116 0.000 0.971 219 S CB 1.105 64.313 63.200 0.013 0.000 1.041 219 S HN 0.376 nan 8.310 nan 0.000 0.483 220 F N 3.840 123.669 119.950 -0.202 0.000 2.539 220 F HA 0.642 5.169 4.527 -0.000 0.000 0.328 220 F C -0.348 175.369 175.800 -0.138 0.000 1.148 220 F CA -0.000 57.874 58.000 -0.210 0.000 0.940 220 F CB 1.935 40.793 39.000 -0.235 0.000 1.194 220 F HN 0.577 nan 8.300 nan 0.000 0.438 221 T N 3.324 117.611 114.554 -0.445 0.000 2.900 221 T HA 0.522 4.872 4.350 -0.000 0.000 0.303 221 T C 0.266 174.768 174.700 -0.329 0.000 1.142 221 T CA 0.124 62.074 62.100 -0.249 0.000 1.007 221 T CB 1.330 70.125 68.868 -0.121 0.000 1.156 221 T HN 1.429 nan 8.240 nan 0.000 0.490 222 G N 1.694 110.396 108.800 -0.164 0.000 2.198 222 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.260 222 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.260 222 G C 0.503 175.314 174.900 -0.147 0.000 1.025 222 G CA 0.290 45.315 45.100 -0.125 0.000 0.769 222 G HN 1.113 nan 8.290 nan 0.000 0.507 223 G N -1.343 107.365 108.800 -0.155 0.000 2.476 223 G HA2 0.633 4.593 3.960 -0.000 0.000 0.286 223 G HA3 0.633 4.593 3.960 -0.000 0.000 0.286 223 G C -0.238 174.747 174.900 0.141 0.000 1.177 223 G CA 0.320 45.403 45.100 -0.029 0.000 0.870 223 G HN 0.615 nan 8.290 nan 0.000 0.528 224 T N 0.312 114.964 114.554 0.163 0.000 2.892 224 T HA 0.367 4.717 4.350 -0.000 0.000 0.311 224 T C -0.609 174.187 174.700 0.160 0.000 1.033 224 T CA -0.273 61.908 62.100 0.134 0.000 0.991 224 T CB 0.566 69.488 68.868 0.090 0.000 0.981 224 T HN 0.557 nan 8.240 nan 0.000 0.457 225 c N 3.597 122.282 118.600 0.141 0.000 2.351 225 c HA 0.908 5.478 4.570 -0.000 0.000 0.326 225 c C 0.500 174.628 174.090 0.063 0.000 1.272 225 c CA -0.799 55.595 56.329 0.108 0.000 1.650 225 c CB 0.043 42.605 42.510 0.087 0.000 2.257 225 c HN 0.981 nan 8.230 nan 0.000 0.505 226 S N 1.233 116.959 115.700 0.044 0.000 2.541 226 S HA 0.779 5.249 4.470 -0.000 0.000 0.271 226 S C 0.238 174.841 174.600 0.004 0.000 1.133 226 S CA 0.342 58.557 58.200 0.026 0.000 0.876 226 S CB 1.461 64.677 63.200 0.027 0.000 1.105 226 S HN 2.241 nan 8.310 nan 0.000 0.470 227 G N 1.083 109.885 108.800 0.003 0.000 2.284 227 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.247 227 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.247 227 G C 0.726 175.617 174.900 -0.015 0.000 1.012 227 G CA 0.440 45.532 45.100 -0.013 0.000 0.618 227 G HN 1.576 nan 8.290 nan 0.000 0.521 228 G N -1.475 107.315 108.800 -0.016 0.000 3.075 228 G HA2 0.560 4.520 3.960 -0.000 0.000 0.156 228 G HA3 0.560 4.520 3.960 -0.000 0.000 0.156 228 G C 0.335 175.322 174.900 0.145 0.000 1.403 228 G CA 0.335 45.404 45.100 -0.052 0.000 1.033 228 G HN 0.485 nan 8.290 nan 0.000 0.589 229 H N -0.378 118.666 119.070 -0.043 0.000 2.672 229 H HA 0.394 4.950 4.556 -0.000 0.000 0.277 229 H C 1.288 176.603 175.328 -0.022 0.000 1.074 229 H CA -0.202 55.831 56.048 -0.024 0.000 1.173 229 H CB 0.664 30.409 29.762 -0.029 0.000 1.558 229 H HN 0.925 nan 8.280 nan 0.000 0.539 230 G N 1.343 110.188 108.800 0.075 0.000 2.587 230 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.212 230 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.212 230 G C -0.844 174.036 174.900 -0.032 0.000 1.327 230 G CA -0.850 44.261 45.100 0.019 0.000 0.898 230 G HN 0.136 nan 8.290 nan 0.000 0.551 231 L N 1.428 122.627 121.223 -0.040 0.000 2.287 231 L HA 0.561 4.901 4.340 -0.000 0.000 0.280 231 L C 0.261 177.145 176.870 0.022 0.000 1.055 231 L CA -0.363 54.436 54.840 -0.068 0.000 0.863 231 L CB 1.246 43.299 42.059 -0.010 0.000 1.245 231 L HN 0.466 nan 8.230 nan 0.000 0.432 232 S N 3.706 119.387 115.700 -0.032 0.000 2.482 232 S HA 0.589 5.059 4.470 -0.000 0.000 0.303 232 S C -0.262 174.321 174.600 -0.028 0.000 1.091 232 S CA -0.570 57.622 58.200 -0.014 0.000 1.057 232 S CB 1.942 65.115 63.200 -0.044 0.000 1.031 232 S HN 0.228 nan 8.310 nan 0.000 0.485 233 I N 3.242 123.812 120.570 -0.000 0.000 2.315 233 I HA 0.600 4.770 4.170 -0.000 0.000 0.291 233 I C 1.021 177.096 176.117 -0.071 0.000 1.006 233 I CA 0.665 61.942 61.300 -0.038 0.000 1.265 233 I CB -0.006 37.985 38.000 -0.014 0.000 1.387 233 I HN 0.946 nan 8.210 nan 0.000 0.475 234 G N 4.837 113.587 108.800 -0.084 0.000 2.566 234 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.599 234 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.599 234 G C -0.410 174.419 174.900 -0.118 0.000 1.292 234 G CA -0.842 44.195 45.100 -0.105 0.000 0.922 234 G HN 0.548 nan 8.290 nan 0.000 0.514 235 S N -1.129 114.487 115.700 -0.140 0.000 2.558 235 S HA 0.384 4.854 4.470 -0.000 0.000 0.288 235 S C 0.608 175.160 174.600 -0.081 0.000 1.318 235 S CA 0.198 58.310 58.200 -0.147 0.000 1.056 235 S CB 0.785 63.916 63.200 -0.116 0.000 0.853 235 S HN 1.218 nan 8.310 nan 0.000 0.505 236 V N 3.074 122.949 119.914 -0.064 0.000 2.459 236 V HA 0.873 4.993 4.120 -0.000 0.000 0.295 236 V C 0.528 176.614 176.094 -0.014 0.000 1.029 236 V CA 0.173 62.450 62.300 -0.038 0.000 0.874 236 V CB 0.813 32.616 31.823 -0.033 0.000 0.985 236 V HN 1.176 nan 8.190 nan 0.000 0.438 237 G N 2.737 111.530 108.800 -0.012 0.000 2.402 237 G HA2 0.510 4.470 3.960 -0.000 0.000 0.666 237 G HA3 0.510 4.470 3.960 -0.000 0.000 0.666 237 G C 0.425 175.325 174.900 0.000 0.000 1.402 237 G CA -0.235 44.864 45.100 -0.002 0.000 0.920 237 G HN 1.881 nan 8.290 nan 0.000 0.651 238 G N -0.550 108.249 108.800 -0.001 0.000 2.168 238 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.263 238 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.263 238 G C 0.576 175.474 174.900 -0.004 0.000 0.977 238 G CA 1.667 46.768 45.100 0.002 0.000 0.659 238 G HN 0.886 nan 8.290 nan 0.000 0.533 239 R N -0.820 119.672 120.500 -0.012 0.000 2.944 239 R HA 0.455 4.795 4.340 -0.000 0.000 0.233 239 R C 0.452 176.738 176.300 -0.023 0.000 1.346 239 R CA -0.563 55.525 56.100 -0.019 0.000 1.082 239 R CB 0.500 30.783 30.300 -0.029 0.000 1.434 239 R HN -0.002 nan 8.270 nan 0.000 0.510 240 D N 0.166 120.548 120.400 -0.029 0.000 2.347 240 D HA -0.059 4.581 4.640 -0.000 0.000 0.215 240 D C -0.431 175.849 176.300 -0.034 0.000 0.976 240 D CA 1.383 55.365 54.000 -0.029 0.000 0.884 240 D CB 0.237 41.018 40.800 -0.032 0.000 0.915 240 D HN 0.273 nan 8.370 nan 0.000 0.526 241 D N 0.100 120.477 120.400 -0.039 0.000 2.736 241 D HA 0.118 4.758 4.640 -0.000 0.000 0.243 241 D C -0.568 175.708 176.300 -0.040 0.000 1.304 241 D CA -0.471 53.503 54.000 -0.042 0.000 0.934 241 D CB 0.654 41.422 40.800 -0.054 0.000 1.382 241 D HN -0.286 nan 8.370 nan 0.000 0.571 242 N N 2.378 121.057 118.700 -0.034 0.000 2.351 242 N HA 0.119 4.859 4.740 -0.000 0.000 0.254 242 N C -0.758 174.734 175.510 -0.030 0.000 1.241 242 N CA -0.166 52.865 53.050 -0.031 0.000 0.883 242 N CB 1.405 39.879 38.487 -0.023 0.000 1.202 242 N HN 0.252 nan 8.380 nan 0.000 0.512 243 T N 0.852 115.384 114.554 -0.036 0.000 2.779 243 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 243 T C -0.019 174.653 174.700 -0.047 0.000 0.987 243 T CA -0.329 61.749 62.100 -0.036 0.000 0.966 243 T CB 2.334 71.182 68.868 -0.033 0.000 0.933 243 T HN -0.257 nan 8.240 nan 0.000 0.442 244 V N 4.233 124.120 119.914 -0.045 0.000 2.444 244 V HA 0.660 4.780 4.120 -0.000 0.000 0.294 244 V C -0.146 175.915 176.094 -0.054 0.000 1.022 244 V CA -0.749 61.516 62.300 -0.059 0.000 0.850 244 V CB 1.670 33.456 31.823 -0.063 0.000 0.992 244 V HN 0.777 nan 8.190 nan 0.000 0.426 245 K N 4.166 124.527 120.400 -0.064 0.000 2.550 245 K HA 0.505 4.825 4.320 -0.000 0.000 0.252 245 K C -0.465 176.093 176.600 -0.070 0.000 0.943 245 K CA -0.639 55.614 56.287 -0.056 0.000 0.806 245 K CB 1.153 33.629 32.500 -0.041 0.000 1.289 245 K HN 0.570 nan 8.250 nan 0.000 0.435 246 N N 1.989 120.649 118.700 -0.068 0.000 2.643 246 N HA -0.131 4.609 4.740 -0.000 0.000 0.267 246 N C -2.122 173.325 175.510 -0.104 0.000 1.158 246 N CA 0.689 53.696 53.050 -0.072 0.000 0.684 246 N CB -0.657 37.797 38.487 -0.056 0.000 0.879 246 N HN 0.258 nan 8.380 nan 0.000 0.553 247 V N 1.865 121.703 119.914 -0.126 0.000 2.604 247 V HA 0.650 4.770 4.120 -0.000 0.000 0.305 247 V C 0.389 176.368 176.094 -0.192 0.000 1.043 247 V CA -0.441 61.756 62.300 -0.171 0.000 0.888 247 V CB 2.235 33.935 31.823 -0.204 0.000 0.995 247 V HN 0.423 nan 8.190 nan 0.000 0.429 248 T N 6.041 120.487 114.554 -0.180 0.000 2.847 248 T HA 0.648 4.998 4.350 -0.000 0.000 0.291 248 T C -0.519 174.072 174.700 -0.183 0.000 0.998 248 T CA -0.102 61.895 62.100 -0.172 0.000 0.967 248 T CB 0.783 69.597 68.868 -0.089 0.000 0.954 248 T HN 0.399 nan 8.240 nan 0.000 0.441 249 I N 3.819 124.221 120.570 -0.280 0.000 2.411 249 I HA 0.521 4.691 4.170 -0.000 0.000 0.284 249 I C 0.096 176.175 176.117 -0.064 0.000 1.012 249 I CA -0.418 60.766 61.300 -0.192 0.000 1.119 249 I CB 1.356 39.067 38.000 -0.482 0.000 1.261 249 I HN 0.687 nan 8.210 nan 0.000 0.448 250 S N 2.869 118.592 115.700 0.037 0.000 2.607 250 S HA 0.464 4.934 4.470 -0.000 0.000 0.273 250 S C -0.836 173.791 174.600 0.045 0.000 1.148 250 S CA -0.870 57.348 58.200 0.030 0.000 0.833 250 S CB 2.023 65.219 63.200 -0.007 0.000 1.130 250 S HN 0.641 nan 8.310 nan 0.000 0.470 251 D N 0.357 120.777 120.400 0.032 0.000 2.697 251 D HA -0.101 4.539 4.640 -0.000 0.000 0.235 251 D C -0.601 175.721 176.300 0.038 0.000 1.167 251 D CA 1.376 55.389 54.000 0.021 0.000 0.656 251 D CB -1.654 39.144 40.800 -0.004 0.000 1.025 251 D HN 0.551 nan 8.370 nan 0.000 0.419 252 S N -0.877 114.870 115.700 0.079 0.000 2.595 252 S HA 0.781 5.251 4.470 -0.000 0.000 0.281 252 S C 0.100 174.761 174.600 0.101 0.000 1.117 252 S CA -0.732 57.542 58.200 0.125 0.000 0.873 252 S CB 2.571 65.934 63.200 0.272 0.000 1.108 252 S HN 0.266 nan 8.310 nan 0.000 0.477 253 T N -1.148 113.467 114.554 0.102 0.000 2.856 253 T HA 0.785 5.135 4.350 -0.000 0.000 0.283 253 T C -0.901 173.846 174.700 0.079 0.000 1.008 253 T CA -0.716 61.427 62.100 0.073 0.000 0.997 253 T CB 1.111 70.013 68.868 0.056 0.000 0.992 253 T HN 0.313 nan 8.240 nan 0.000 0.454 254 V N 2.506 122.452 119.914 0.054 0.000 2.483 254 V HA 0.644 4.764 4.120 -0.000 0.000 0.297 254 V C -0.327 175.786 176.094 0.033 0.000 1.027 254 V CA -0.714 61.613 62.300 0.044 0.000 0.855 254 V CB 1.591 33.432 31.823 0.031 0.000 0.995 254 V HN 1.134 nan 8.190 nan 0.000 0.424 255 S N 3.244 118.963 115.700 0.033 0.000 2.542 255 S HA 0.536 5.006 4.470 -0.000 0.000 0.293 255 S C -0.010 174.603 174.600 0.021 0.000 1.089 255 S CA -0.795 57.419 58.200 0.025 0.000 0.961 255 S CB 1.420 64.635 63.200 0.025 0.000 1.062 255 S HN 0.824 nan 8.310 nan 0.000 0.483 256 N N 1.157 119.866 118.700 0.016 0.000 2.705 256 N HA -0.152 4.588 4.740 -0.000 0.000 0.255 256 N C -0.956 174.567 175.510 0.020 0.000 1.008 256 N CA 0.781 53.840 53.050 0.013 0.000 0.742 256 N CB -1.112 37.381 38.487 0.010 0.000 0.906 256 N HN 0.485 nan 8.380 nan 0.000 0.541 257 S N -1.338 114.377 115.700 0.026 0.000 2.599 257 S HA 0.764 5.234 4.470 -0.000 0.000 0.287 257 S C 1.188 175.813 174.600 0.042 0.000 1.105 257 S CA -0.298 57.930 58.200 0.048 0.000 0.899 257 S CB 2.041 65.270 63.200 0.049 0.000 1.100 257 S HN 0.331 nan 8.310 nan 0.000 0.482 258 A N 1.695 124.554 122.820 0.065 0.000 1.930 258 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 258 A C 0.594 178.185 177.584 0.013 0.000 1.175 258 A CA 1.021 53.057 52.037 -0.001 0.000 0.627 258 A CB -0.280 18.666 19.000 -0.090 0.000 0.815 258 A HN 0.739 nan 8.150 nan 0.000 0.443 259 N N -2.344 116.386 118.700 0.051 0.000 2.262 259 N HA 0.409 5.149 4.740 -0.000 0.000 0.295 259 N C 0.640 176.174 175.510 0.040 0.000 1.161 259 N CA 0.157 53.252 53.050 0.075 0.000 0.767 259 N CB 1.745 40.289 38.487 0.097 0.000 1.499 259 N HN 0.070 nan 8.380 nan 0.000 0.476 260 G N 0.296 109.108 108.800 0.020 0.000 2.655 260 G HA2 0.103 4.063 3.960 -0.000 0.000 0.217 260 G HA3 0.103 4.063 3.960 -0.000 0.000 0.217 260 G C -0.063 174.793 174.900 -0.073 0.000 1.279 260 G CA 0.433 45.522 45.100 -0.019 0.000 0.870 260 G HN 0.347 nan 8.290 nan 0.000 0.560 261 V N 0.855 120.665 119.914 -0.173 0.000 2.398 261 V HA 0.647 4.767 4.120 -0.000 0.000 0.286 261 V C -0.123 175.783 176.094 -0.312 0.000 1.026 261 V CA -0.656 61.393 62.300 -0.418 0.000 0.868 261 V CB 1.390 32.777 31.823 -0.726 0.000 0.982 261 V HN 0.503 nan 8.190 nan 0.000 0.443 262 R N 4.895 125.252 120.500 -0.238 0.000 2.673 262 R HA 0.738 5.078 4.340 -0.000 0.000 0.281 262 R C -1.887 174.357 176.300 -0.092 0.000 0.991 262 R CA -0.616 55.404 56.100 -0.135 0.000 0.896 262 R CB 1.827 32.090 30.300 -0.063 0.000 1.201 262 R HN 0.689 nan 8.270 nan 0.000 0.457 263 I N 4.484 124.998 120.570 -0.093 0.000 2.447 263 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 263 I C -0.897 175.167 176.117 -0.087 0.000 1.023 263 I CA -0.893 60.369 61.300 -0.064 0.000 1.083 263 I CB 2.084 40.056 38.000 -0.045 0.000 1.245 263 I HN 0.572 nan 8.210 nan 0.000 0.434 264 K N 3.920 124.238 120.400 -0.136 0.000 2.426 264 K HA 0.732 5.052 4.320 -0.000 0.000 0.254 264 K C -0.700 175.810 176.600 -0.149 0.000 0.936 264 K CA -0.720 55.434 56.287 -0.222 0.000 0.801 264 K CB 2.194 34.343 32.500 -0.586 0.000 1.139 264 K HN 0.598 nan 8.250 nan 0.000 0.424 265 T N -0.296 114.234 114.554 -0.040 0.000 2.907 265 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 265 T C -0.034 174.728 174.700 0.102 0.000 1.043 265 T CA -0.954 61.154 62.100 0.013 0.000 1.003 265 T CB 0.833 69.719 68.868 0.030 0.000 1.084 265 T HN 0.506 nan 8.240 nan 0.000 0.483 266 I N 2.573 123.204 120.570 0.100 0.000 2.395 266 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 266 I C 0.017 176.236 176.117 0.170 0.000 1.023 266 I CA -1.039 60.361 61.300 0.166 0.000 1.350 266 I CB 0.638 38.707 38.000 0.116 0.000 1.409 266 I HN 0.677 nan 8.210 nan 0.000 0.507 267 Y N 8.051 128.398 120.300 0.078 0.000 2.810 267 Y HA -0.131 4.419 4.550 0.000 0.000 0.332 267 Y C 0.947 176.866 175.900 0.032 0.000 1.243 267 Y CA 0.036 58.163 58.100 0.046 0.000 1.537 267 Y CB 0.165 38.647 38.460 0.036 0.000 1.265 267 Y HN 0.515 nan 8.280 nan 0.000 0.572 268 K N 2.255 122.381 120.400 -0.457 0.000 3.209 268 K HA -0.221 4.099 4.320 -0.000 0.000 0.289 268 K C -0.521 175.975 176.600 -0.173 0.000 1.191 268 K CA 1.128 57.160 56.287 -0.425 0.000 0.851 268 K CB -1.211 30.944 32.500 -0.576 0.000 1.242 268 K HN 0.748 nan 8.250 nan 0.000 0.480 269 E N -0.023 120.124 120.200 -0.089 0.000 2.303 269 E HA 0.512 4.862 4.350 -0.000 0.000 0.254 269 E C 0.525 177.104 176.600 -0.035 0.000 0.979 269 E CA -0.331 56.044 56.400 -0.043 0.000 0.843 269 E CB 1.537 31.233 29.700 -0.007 0.000 1.245 269 E HN 0.255 nan 8.360 nan 0.000 0.413 270 T N -2.769 111.771 114.554 -0.025 0.000 2.916 270 T HA 0.867 5.217 4.350 -0.000 0.000 0.292 270 T C 0.270 174.961 174.700 -0.014 0.000 1.064 270 T CA -0.262 61.826 62.100 -0.020 0.000 1.011 270 T CB 2.140 70.994 68.868 -0.023 0.000 1.152 270 T HN 0.652 nan 8.240 nan 0.000 0.510 271 G N 0.044 108.837 108.800 -0.012 0.000 2.345 271 G HA2 0.427 4.387 3.960 -0.000 0.000 0.285 271 G HA3 0.427 4.387 3.960 -0.000 0.000 0.285 271 G C -2.342 172.554 174.900 -0.006 0.000 1.297 271 G CA -0.424 44.669 45.100 -0.011 0.000 0.875 271 G HN 0.933 nan 8.290 nan 0.000 0.506 272 D N -1.177 119.220 120.400 -0.006 0.000 2.937 272 D HA 0.527 5.167 4.640 -0.000 0.000 0.215 272 D C -1.211 175.088 176.300 -0.002 0.000 1.274 272 D CA -0.131 53.870 54.000 0.001 0.000 0.869 272 D CB 2.104 42.903 40.800 -0.002 0.000 1.675 272 D HN 0.591 nan 8.370 nan 0.000 0.538 273 V N 2.846 122.766 119.914 0.011 0.000 2.443 273 V HA 0.773 4.893 4.120 -0.000 0.000 0.293 273 V C -0.275 175.828 176.094 0.014 0.000 1.021 273 V CA -0.455 61.846 62.300 0.002 0.000 0.848 273 V CB 1.317 33.143 31.823 0.006 0.000 0.998 273 V HN 0.680 nan 8.190 nan 0.000 0.424 274 S N 2.386 118.082 115.700 -0.006 0.000 2.565 274 S HA 0.663 5.133 4.470 -0.000 0.000 0.269 274 S C -0.631 173.956 174.600 -0.021 0.000 1.153 274 S CA -0.762 57.440 58.200 0.004 0.000 0.835 274 S CB 1.960 65.171 63.200 0.018 0.000 1.122 274 S HN 0.833 nan 8.310 nan 0.000 0.462 275 E N 0.431 120.622 120.200 -0.015 0.000 2.246 275 E HA -0.131 4.219 4.350 -0.000 0.000 0.211 275 E C -0.836 175.728 176.600 -0.061 0.000 1.278 275 E CA 0.482 56.865 56.400 -0.028 0.000 0.694 275 E CB -1.363 28.323 29.700 -0.024 0.000 1.166 275 E HN 0.549 nan 8.360 nan 0.000 0.370 276 I N 1.118 121.641 120.570 -0.078 0.000 2.404 276 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 276 I C 0.683 176.733 176.117 -0.112 0.000 0.992 276 I CA -0.207 61.022 61.300 -0.118 0.000 1.149 276 I CB 1.704 39.638 38.000 -0.110 0.000 1.315 276 I HN -0.077 nan 8.210 nan 0.000 0.446 277 T N 6.274 120.733 114.554 -0.158 0.000 2.841 277 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 277 T C -0.974 173.611 174.700 -0.191 0.000 0.991 277 T CA -0.386 61.645 62.100 -0.115 0.000 0.966 277 T CB 1.002 69.819 68.868 -0.085 0.000 0.962 277 T HN 0.186 nan 8.240 nan 0.000 0.438 278 Y N 1.605 121.832 120.300 -0.121 0.000 2.328 278 Y HA 0.586 5.136 4.550 -0.000 0.000 0.333 278 Y C 0.472 176.304 175.900 -0.113 0.000 0.958 278 Y CA -0.535 57.494 58.100 -0.118 0.000 1.167 278 Y CB 1.888 40.255 38.460 -0.154 0.000 1.151 278 Y HN 0.570 nan 8.280 nan 0.000 0.470 279 S N 3.688 119.414 115.700 0.044 0.000 2.571 279 S HA 0.435 4.905 4.470 -0.000 0.000 0.284 279 S C -0.992 173.614 174.600 0.010 0.000 1.128 279 S CA -0.731 57.472 58.200 0.004 0.000 0.970 279 S CB 0.311 63.504 63.200 -0.012 0.000 1.039 279 S HN 0.784 nan 8.310 nan 0.000 0.485 280 N N 2.334 121.030 118.700 -0.006 0.000 2.708 280 N HA -0.116 4.624 4.740 -0.000 0.000 0.255 280 N C -1.070 174.450 175.510 0.017 0.000 1.046 280 N CA 0.813 53.863 53.050 -0.001 0.000 0.715 280 N CB -1.168 37.319 38.487 0.001 0.000 0.895 280 N HN 0.560 nan 8.380 nan 0.000 0.545 281 I N 0.322 120.900 120.570 0.013 0.000 2.377 281 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 281 I C 0.700 176.820 176.117 0.005 0.000 0.987 281 I CA -0.376 60.941 61.300 0.029 0.000 1.185 281 I CB 1.731 39.755 38.000 0.040 0.000 1.341 281 I HN 0.186 nan 8.210 nan 0.000 0.455 282 Q N 6.289 126.100 119.800 0.017 0.000 2.316 282 Q HA 0.678 5.018 4.340 -0.000 0.000 0.264 282 Q C -1.723 174.285 176.000 0.014 0.000 0.987 282 Q CA -0.579 55.230 55.803 0.010 0.000 0.852 282 Q CB 1.907 30.653 28.738 0.013 0.000 1.287 282 Q HN 0.592 nan 8.270 nan 0.000 0.448 283 L N 2.379 123.605 121.223 0.005 0.000 2.334 283 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 283 L C -0.678 176.197 176.870 0.009 0.000 1.013 283 L CA -0.880 53.965 54.840 0.007 0.000 0.816 283 L CB 2.021 44.080 42.059 -0.001 0.000 1.278 283 L HN 0.724 nan 8.230 nan 0.000 0.431 284 S N -0.725 114.981 115.700 0.011 0.000 2.546 284 S HA 0.629 5.099 4.470 -0.000 0.000 0.272 284 S C 0.279 174.885 174.600 0.008 0.000 1.140 284 S CA -0.232 57.974 58.200 0.010 0.000 0.920 284 S CB 1.738 64.944 63.200 0.011 0.000 1.083 284 S HN 1.117 nan 8.310 nan 0.000 0.476 285 G N 1.628 110.431 108.800 0.004 0.000 2.283 285 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.280 285 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.280 285 G C 0.020 174.919 174.900 -0.001 0.000 1.029 285 G CA 0.012 45.113 45.100 0.001 0.000 0.840 285 G HN 0.769 nan 8.290 nan 0.000 0.505 286 I N 1.357 121.927 120.570 -0.001 0.000 2.598 286 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 286 I C 1.868 177.970 176.117 -0.024 0.000 1.140 286 I CA 1.192 62.489 61.300 -0.004 0.000 1.420 286 I CB 0.555 38.558 38.000 0.005 0.000 1.387 286 I HN 0.342 nan 8.210 nan 0.000 0.553 287 T N -0.072 114.459 114.554 -0.037 0.000 3.014 287 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 287 T C 0.900 175.521 174.700 -0.131 0.000 1.060 287 T CA 0.142 62.202 62.100 -0.066 0.000 1.040 287 T CB 0.597 69.435 68.868 -0.050 0.000 0.971 287 T HN 0.523 nan 8.240 nan 0.000 0.497 288 D N 0.005 120.305 120.400 -0.166 0.000 3.099 288 D HA 0.227 4.867 4.640 -0.000 0.000 0.291 288 D C -0.900 175.073 176.300 -0.546 0.000 1.209 288 D CA 0.151 53.921 54.000 -0.384 0.000 1.032 288 D CB 0.721 41.311 40.800 -0.350 0.000 1.324 288 D HN 0.425 nan 8.370 nan 0.000 0.440 289 Y N -0.757 119.542 120.300 -0.002 0.000 2.396 289 Y HA 0.455 5.005 4.550 0.000 0.000 0.332 289 Y C 1.064 176.972 175.900 0.013 0.000 1.034 289 Y CA -0.670 57.444 58.100 0.025 0.000 1.057 289 Y CB 2.516 41.015 38.460 0.064 0.000 1.220 289 Y HN -0.025 nan 8.280 nan 0.000 0.440 290 G N 2.903 111.806 108.800 0.172 0.000 2.434 290 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 290 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 290 G C 0.233 175.165 174.900 0.054 0.000 1.202 290 G CA 0.750 45.901 45.100 0.086 0.000 0.788 290 G HN 0.498 nan 8.290 nan 0.000 0.539 291 I N -0.156 120.470 120.570 0.094 0.000 2.478 291 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 291 I C -1.360 174.802 176.117 0.074 0.000 1.042 291 I CA -0.726 60.587 61.300 0.022 0.000 1.067 291 I CB 2.809 40.825 38.000 0.027 0.000 1.233 291 I HN -0.044 nan 8.210 nan 0.000 0.431 292 V N 8.230 128.130 119.914 -0.023 0.000 2.577 292 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 292 V C -1.142 174.887 176.094 -0.108 0.000 1.042 292 V CA -0.255 61.972 62.300 -0.121 0.000 0.872 292 V CB 2.047 33.665 31.823 -0.341 0.000 0.998 292 V HN 0.588 nan 8.190 nan 0.000 0.423 293 I N 7.092 127.601 120.570 -0.101 0.000 2.468 293 I HA 0.576 4.746 4.170 -0.000 0.000 0.285 293 I C -0.629 175.429 176.117 -0.099 0.000 1.039 293 I CA -0.253 61.019 61.300 -0.046 0.000 1.074 293 I CB 1.852 39.901 38.000 0.081 0.000 1.228 293 I HN 0.832 nan 8.210 nan 0.000 0.436 294 E N 5.519 125.681 120.200 -0.064 0.000 2.366 294 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 294 E C -1.352 175.281 176.600 0.055 0.000 0.923 294 E CA -0.861 55.502 56.400 -0.063 0.000 0.761 294 E CB 1.895 31.551 29.700 -0.073 0.000 1.231 294 E HN 0.490 nan 8.360 nan 0.000 0.443 295 Q N 1.275 121.110 119.800 0.059 0.000 2.186 295 Q HA 0.081 4.421 4.340 -0.000 0.000 0.241 295 Q C -0.580 175.522 176.000 0.171 0.000 0.849 295 Q CA -0.007 55.860 55.803 0.106 0.000 1.053 295 Q CB 0.430 29.213 28.738 0.075 0.000 1.146 295 Q HN 0.560 nan 8.270 nan 0.000 0.475 296 D N -1.228 119.284 120.400 0.187 0.000 2.538 296 D HA -0.006 4.634 4.640 -0.000 0.000 0.231 296 D C -0.457 175.905 176.300 0.104 0.000 1.229 296 D CA -0.446 53.627 54.000 0.121 0.000 0.828 296 D CB -0.216 40.578 40.800 -0.010 0.000 1.035 296 D HN -0.017 nan 8.370 nan 0.000 0.495 297 Y N 1.493 121.834 120.300 0.068 0.000 2.359 297 Y HA 0.375 4.925 4.550 -0.000 0.000 0.330 297 Y C 0.624 176.578 175.900 0.091 0.000 1.143 297 Y CA -0.029 58.108 58.100 0.061 0.000 1.318 297 Y CB 0.969 39.460 38.460 0.051 0.000 1.234 297 Y HN 0.003 nan 8.280 nan 0.000 0.522 298 E N 2.995 123.262 120.200 0.112 0.000 2.291 298 E HA 0.211 4.561 4.350 -0.000 0.000 0.276 298 E C -0.878 175.773 176.600 0.085 0.000 0.896 298 E CA -0.534 55.940 56.400 0.122 0.000 0.774 298 E CB 0.630 30.390 29.700 0.100 0.000 1.227 298 E HN 0.727 nan 8.360 nan 0.000 0.413 299 N N 2.830 121.594 118.700 0.107 0.000 2.725 299 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 299 N C 0.565 176.136 175.510 0.103 0.000 1.103 299 N CA 1.569 54.671 53.050 0.087 0.000 0.707 299 N CB -1.251 37.270 38.487 0.057 0.000 1.043 299 N HN 0.992 nan 8.380 nan 0.000 0.553 300 G N -2.280 106.625 108.800 0.176 0.000 2.159 300 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 300 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 300 G C -0.047 174.972 174.900 0.200 0.000 0.977 300 G CA 0.638 45.885 45.100 0.245 0.000 0.652 300 G HN 0.592 nan 8.290 nan 0.000 0.531 301 S N 1.220 116.905 115.700 -0.025 0.000 2.548 301 S HA 0.719 5.189 4.470 -0.000 0.000 0.286 301 S C -2.782 171.455 174.600 -0.605 0.000 1.098 301 S CA -1.036 57.000 58.200 -0.273 0.000 0.930 301 S CB 3.175 66.302 63.200 -0.122 0.000 1.070 301 S HN 0.176 nan 8.310 nan 0.000 0.480 302 P HA 0.159 nan 4.420 nan 0.000 0.271 302 P C 0.657 177.784 177.300 -0.288 0.000 1.216 302 P CA -0.161 62.577 63.100 -0.603 0.000 0.771 302 P CB 0.474 31.946 31.700 -0.380 0.000 0.864 303 T N -1.094 113.316 114.554 -0.241 0.000 3.051 303 T HA 0.207 4.557 4.350 -0.000 0.000 0.255 303 T C 1.422 176.023 174.700 -0.165 0.000 1.085 303 T CA 0.890 62.861 62.100 -0.216 0.000 1.109 303 T CB -0.768 67.898 68.868 -0.335 0.000 0.921 303 T HN 0.591 nan 8.240 nan 0.000 0.488 304 G N 0.678 109.410 108.800 -0.114 0.000 2.199 304 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 304 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 304 G C 0.225 175.086 174.900 -0.065 0.000 0.982 304 G CA 0.255 45.329 45.100 -0.043 0.000 0.632 304 G HN 0.766 nan 8.290 nan 0.000 0.529 305 T N 3.738 118.196 114.554 -0.160 0.000 2.791 305 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 305 T C -2.498 172.145 174.700 -0.094 0.000 0.999 305 T CA -0.860 61.149 62.100 -0.150 0.000 0.952 305 T CB 3.071 71.791 68.868 -0.246 0.000 0.938 305 T HN 0.187 nan 8.240 nan 0.000 0.444 306 P HA 0.461 nan 4.420 nan 0.000 0.278 306 P C -0.622 176.827 177.300 0.249 0.000 1.258 306 P CA -0.553 62.624 63.100 0.130 0.000 0.811 306 P CB 1.013 32.742 31.700 0.047 0.000 1.063 307 S N -1.343 114.501 115.700 0.240 0.000 2.745 307 S HA 0.626 5.096 4.470 -0.000 0.000 0.306 307 S C 0.497 175.123 174.600 0.043 0.000 1.137 307 S CA -0.188 58.082 58.200 0.116 0.000 0.900 307 S CB 0.735 63.904 63.200 -0.052 0.000 1.176 307 S HN 0.544 nan 8.310 nan 0.000 0.520 308 T N -3.871 110.682 114.554 -0.002 0.000 3.145 308 T HA 0.361 4.711 4.350 -0.000 0.000 0.281 308 T C 1.329 176.021 174.700 -0.013 0.000 1.003 308 T CA 0.269 62.366 62.100 -0.005 0.000 0.901 308 T CB -0.219 68.641 68.868 -0.013 0.000 1.112 308 T HN 0.836 nan 8.240 nan 0.000 0.535 309 G N 1.508 110.294 108.800 -0.024 0.000 2.744 309 G HA2 0.287 4.247 3.960 -0.000 0.000 0.211 309 G HA3 0.287 4.247 3.960 -0.000 0.000 0.211 309 G C 0.502 175.396 174.900 -0.010 0.000 1.143 309 G CA -0.009 45.076 45.100 -0.025 0.000 0.788 309 G HN 0.635 nan 8.290 nan 0.000 0.534 310 I N 1.786 122.359 120.570 0.004 0.000 2.555 310 I HA 0.236 4.406 4.170 -0.000 0.000 0.275 310 I C -2.539 173.596 176.117 0.030 0.000 1.082 310 I CA -2.070 59.238 61.300 0.014 0.000 1.167 310 I CB 2.084 40.094 38.000 0.017 0.000 1.312 310 I HN -0.171 nan 8.210 nan 0.000 0.493 311 P HA 0.155 nan 4.420 nan 0.000 0.268 311 P C -0.438 176.911 177.300 0.083 0.000 1.205 311 P CA 0.275 63.404 63.100 0.049 0.000 0.771 311 P CB 0.680 32.402 31.700 0.037 0.000 0.858 312 I N 2.708 123.365 120.570 0.146 0.000 2.405 312 I HA 0.278 4.448 4.170 -0.000 0.000 0.280 312 I C 0.365 176.711 176.117 0.381 0.000 1.027 312 I CA -0.247 61.190 61.300 0.227 0.000 1.161 312 I CB 1.149 39.327 38.000 0.297 0.000 1.300 312 I HN 0.315 nan 8.210 nan 0.000 0.463 313 T N 0.052 114.757 114.554 0.252 0.000 2.916 313 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 313 T C -0.090 174.724 174.700 0.190 0.000 1.055 313 T CA -0.654 61.612 62.100 0.276 0.000 1.009 313 T CB 1.987 70.946 68.868 0.151 0.000 1.118 313 T HN 0.537 nan 8.240 nan 0.000 0.497 314 D N 0.123 120.661 120.400 0.229 0.000 2.737 314 D HA -0.144 4.496 4.640 -0.000 0.000 0.238 314 D C -0.701 175.615 176.300 0.027 0.000 1.157 314 D CA 0.430 54.506 54.000 0.126 0.000 0.694 314 D CB -1.319 39.525 40.800 0.073 0.000 1.021 314 D HN 0.576 nan 8.370 nan 0.000 0.420 315 V N 1.389 121.261 119.914 -0.070 0.000 2.394 315 V HA 0.515 4.635 4.120 -0.000 0.000 0.282 315 V C 0.876 176.898 176.094 -0.120 0.000 1.031 315 V CA -0.264 61.864 62.300 -0.285 0.000 0.881 315 V CB 2.029 33.315 31.823 -0.895 0.000 0.982 315 V HN 0.279 nan 8.190 nan 0.000 0.451 316 T N 4.698 119.218 114.554 -0.057 0.000 2.770 316 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 316 T C -0.447 174.239 174.700 -0.023 0.000 0.988 316 T CA -0.304 61.801 62.100 0.008 0.000 0.957 316 T CB 1.459 70.333 68.868 0.011 0.000 0.930 316 T HN 0.327 nan 8.240 nan 0.000 0.443 317 V N 3.943 123.826 119.914 -0.053 0.000 2.378 317 V HA 0.471 4.591 4.120 -0.000 0.000 0.288 317 V C -0.613 175.355 176.094 -0.210 0.000 1.016 317 V CA -0.680 61.485 62.300 -0.224 0.000 0.840 317 V CB 1.537 32.977 31.823 -0.638 0.000 0.994 317 V HN 0.830 nan 8.190 nan 0.000 0.431 318 D N 4.274 124.591 120.400 -0.138 0.000 2.358 318 D HA 0.532 5.172 4.640 -0.000 0.000 0.253 318 D C 0.217 176.464 176.300 -0.089 0.000 1.288 318 D CA 0.444 54.386 54.000 -0.096 0.000 0.950 318 D CB 1.073 41.848 40.800 -0.041 0.000 1.197 318 D HN 0.922 nan 8.370 nan 0.000 0.550 319 G N 2.064 110.795 108.800 -0.115 0.000 2.884 319 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.261 319 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.261 319 G C -0.730 174.114 174.900 -0.094 0.000 1.025 319 G CA -0.157 44.893 45.100 -0.084 0.000 1.228 319 G HN 0.545 nan 8.290 nan 0.000 0.558 320 V N 2.562 122.398 119.914 -0.131 0.000 2.443 320 V HA 0.884 5.004 4.120 -0.000 0.000 0.293 320 V C 0.522 176.564 176.094 -0.087 0.000 1.021 320 V CA 0.186 62.413 62.300 -0.122 0.000 0.848 320 V CB 1.739 33.441 31.823 -0.202 0.000 0.998 320 V HN 1.334 nan 8.190 nan 0.000 0.424 321 T N 1.078 115.603 114.554 -0.049 0.000 2.887 321 T HA 1.007 5.357 4.350 -0.000 0.000 0.292 321 T C -0.020 174.671 174.700 -0.015 0.000 1.087 321 T CA -0.157 61.926 62.100 -0.029 0.000 1.009 321 T CB 2.328 71.184 68.868 -0.019 0.000 1.203 321 T HN 1.693 nan 8.240 nan 0.000 0.518 322 G N 0.462 109.258 108.800 -0.007 0.000 2.302 322 G HA2 0.409 4.369 3.960 -0.000 0.000 0.276 322 G HA3 0.409 4.369 3.960 -0.000 0.000 0.276 322 G C -0.546 174.355 174.900 0.003 0.000 1.316 322 G CA -0.117 44.982 45.100 -0.000 0.000 0.988 322 G HN 1.770 nan 8.290 nan 0.000 0.479 323 T N -1.626 112.930 114.554 0.004 0.000 2.856 323 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 323 T C -0.763 173.939 174.700 0.003 0.000 1.008 323 T CA -0.655 61.448 62.100 0.005 0.000 0.997 323 T CB 1.913 70.783 68.868 0.004 0.000 0.992 323 T HN 0.806 nan 8.240 nan 0.000 0.454 324 L N 2.029 123.253 121.223 0.002 0.000 2.341 324 L HA 0.570 4.910 4.340 -0.000 0.000 0.267 324 L C 0.348 177.211 176.870 -0.011 0.000 1.009 324 L CA -0.767 54.071 54.840 -0.004 0.000 0.819 324 L CB 1.846 43.904 42.059 -0.001 0.000 1.323 324 L HN 0.684 nan 8.230 nan 0.000 0.425 325 E N 0.659 120.848 120.200 -0.020 0.000 2.392 325 E HA 0.025 4.375 4.350 -0.000 0.000 0.256 325 E C 0.117 176.700 176.600 -0.029 0.000 1.145 325 E CA -0.213 56.173 56.400 -0.024 0.000 0.929 325 E CB 0.589 30.271 29.700 -0.030 0.000 0.998 325 E HN 0.464 nan 8.360 nan 0.000 0.442 326 D N 0.954 121.338 120.400 -0.026 0.000 2.133 326 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 326 D C 0.951 177.228 176.300 -0.038 0.000 0.997 326 D CA 1.457 55.441 54.000 -0.026 0.000 0.840 326 D CB -0.042 40.745 40.800 -0.022 0.000 0.947 326 D HN 0.480 nan 8.370 nan 0.000 0.452 327 D N -0.253 120.116 120.400 -0.052 0.000 2.342 327 D HA 0.179 4.819 4.640 -0.000 0.000 0.221 327 D C 0.438 176.676 176.300 -0.104 0.000 1.101 327 D CA -0.183 53.775 54.000 -0.070 0.000 0.837 327 D CB -0.228 40.531 40.800 -0.069 0.000 0.938 327 D HN 0.013 nan 8.370 nan 0.000 0.508 328 A N 0.206 122.968 122.820 -0.098 0.000 2.313 328 A HA 0.515 4.835 4.320 -0.000 0.000 0.261 328 A C 0.228 177.749 177.584 -0.104 0.000 1.090 328 A CA -0.215 51.741 52.037 -0.135 0.000 0.807 328 A CB 0.507 19.451 19.000 -0.093 0.000 1.055 328 A HN 0.105 nan 8.150 nan 0.000 0.492 329 T N 1.415 115.896 114.554 -0.122 0.000 2.797 329 T HA 0.295 4.645 4.350 -0.000 0.000 0.279 329 T C 1.068 175.840 174.700 0.120 0.000 0.991 329 T CA -0.389 61.719 62.100 0.013 0.000 0.979 329 T CB 1.484 70.386 68.868 0.055 0.000 0.943 329 T HN 0.709 nan 8.240 nan 0.000 0.444 330 Q N 1.366 121.236 119.800 0.117 0.000 1.993 330 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 330 Q C 0.213 176.329 176.000 0.194 0.000 0.984 330 Q CA 1.042 56.922 55.803 0.129 0.000 0.837 330 Q CB 0.153 28.956 28.738 0.109 0.000 0.902 330 Q HN 0.388 nan 8.270 nan 0.000 0.423 331 V N -0.096 119.958 119.914 0.233 0.000 2.686 331 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 331 V C -1.627 174.650 176.094 0.304 0.000 1.065 331 V CA -0.932 61.532 62.300 0.273 0.000 0.894 331 V CB 1.711 33.717 31.823 0.305 0.000 1.004 331 V HN 0.165 nan 8.190 nan 0.000 0.424 332 Y N 5.797 126.145 120.300 0.080 0.000 2.327 332 Y HA 0.736 5.286 4.550 0.000 0.000 0.325 332 Y C -0.969 174.902 175.900 -0.047 0.000 0.999 332 Y CA -1.434 56.657 58.100 -0.014 0.000 1.195 332 Y CB 1.513 39.873 38.460 -0.167 0.000 1.132 332 Y HN 0.590 nan 8.280 nan 0.000 0.455 333 I N 7.891 128.310 120.570 -0.252 0.000 2.410 333 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 333 I C -1.283 174.576 176.117 -0.431 0.000 1.009 333 I CA -0.808 60.328 61.300 -0.272 0.000 1.111 333 I CB 1.813 39.758 38.000 -0.093 0.000 1.262 333 I HN 0.518 nan 8.210 nan 0.000 0.443 334 L N 7.713 128.637 121.223 -0.497 0.000 2.457 334 L HA 0.488 4.828 4.340 -0.000 0.000 0.252 334 L C -0.767 175.995 176.870 -0.179 0.000 1.132 334 L CA 0.117 54.727 54.840 -0.383 0.000 0.938 334 L CB 0.502 42.248 42.059 -0.522 0.000 1.246 334 L HN 0.605 nan 8.230 nan 0.000 0.476 335 c N 2.213 120.730 118.600 -0.138 0.000 2.370 335 c HA 0.781 5.351 4.570 -0.000 0.000 0.354 335 c C 1.369 175.420 174.090 -0.064 0.000 1.218 335 c CA -0.506 55.771 56.329 -0.087 0.000 2.154 335 c CB 0.817 43.243 42.510 -0.140 0.000 2.391 335 c HN 0.905 nan 8.230 nan 0.000 0.540 336 G N 0.908 109.692 108.800 -0.026 0.000 2.699 336 G HA2 0.231 4.191 3.960 -0.000 0.000 0.246 336 G HA3 0.231 4.191 3.960 -0.000 0.000 0.246 336 G C -0.341 174.533 174.900 -0.044 0.000 1.219 336 G CA 0.013 45.106 45.100 -0.012 0.000 0.866 336 G HN 0.818 nan 8.290 nan 0.000 0.572 337 D N -0.498 119.882 120.400 -0.033 0.000 2.348 337 D HA 0.381 5.021 4.640 -0.000 0.000 0.259 337 D C 1.381 177.650 176.300 -0.053 0.000 1.296 337 D CA 1.321 55.293 54.000 -0.046 0.000 0.931 337 D CB -0.347 40.436 40.800 -0.029 0.000 1.067 337 D HN 0.902 nan 8.370 nan 0.000 0.503 338 G N 2.830 111.584 108.800 -0.077 0.000 2.176 338 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 338 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 338 G C 0.972 175.830 174.900 -0.071 0.000 0.979 338 G CA 0.597 45.651 45.100 -0.077 0.000 0.641 338 G HN 0.755 nan 8.290 nan 0.000 0.530 339 S N -1.810 113.850 115.700 -0.065 0.000 2.556 339 S HA 0.457 4.927 4.470 -0.000 0.000 0.216 339 S C 0.691 175.278 174.600 -0.023 0.000 0.970 339 S CA 0.427 58.607 58.200 -0.032 0.000 0.912 339 S CB 0.321 63.515 63.200 -0.010 0.000 0.790 339 S HN 0.795 nan 8.310 nan 0.000 0.504 340 c N 2.840 121.375 118.600 -0.108 0.000 2.369 340 c HA 0.915 5.485 4.570 -0.000 0.000 0.322 340 c C 0.166 174.044 174.090 -0.354 0.000 1.258 340 c CA -0.678 55.555 56.329 -0.160 0.000 1.487 340 c CB 0.599 42.908 42.510 -0.335 0.000 2.165 340 c HN 0.650 nan 8.230 nan 0.000 0.483 341 S N 0.729 116.301 115.700 -0.214 0.000 2.588 341 S HA 0.680 5.150 4.470 -0.000 0.000 0.269 341 S C -1.045 173.574 174.600 0.031 0.000 1.157 341 S CA -0.395 57.677 58.200 -0.213 0.000 0.824 341 S CB 1.290 64.427 63.200 -0.105 0.000 1.126 341 S HN 0.958 nan 8.310 nan 0.000 0.464 342 D N -0.141 120.275 120.400 0.027 0.000 2.828 342 D HA -0.119 4.521 4.640 -0.000 0.000 0.241 342 D C -1.432 175.109 176.300 0.401 0.000 1.142 342 D CA 0.983 55.080 54.000 0.161 0.000 0.755 342 D CB -1.261 39.620 40.800 0.135 0.000 1.014 342 D HN 0.496 nan 8.370 nan 0.000 0.420 343 W N 0.481 121.802 121.300 0.035 0.000 2.570 343 W HA 0.630 5.290 4.660 -0.000 0.000 0.337 343 W C 0.406 176.993 176.519 0.113 0.000 1.067 343 W CA -0.719 56.678 57.345 0.086 0.000 1.229 343 W CB 1.327 30.841 29.460 0.089 0.000 1.355 343 W HN -0.070 nan 8.180 nan 0.000 0.555 344 T N 3.023 117.798 114.554 0.369 0.000 2.809 344 T HA 0.294 4.644 4.350 -0.000 0.000 0.284 344 T C -1.473 173.440 174.700 0.355 0.000 0.992 344 T CA -0.491 61.778 62.100 0.282 0.000 0.957 344 T CB 1.092 70.060 68.868 0.167 0.000 0.942 344 T HN 0.377 nan 8.240 nan 0.000 0.439 345 W N 4.130 125.488 121.300 0.097 0.000 2.647 345 W HA 0.551 5.211 4.660 -0.000 0.000 0.328 345 W C -0.781 175.772 176.519 0.057 0.000 1.018 345 W CA -0.674 56.719 57.345 0.081 0.000 1.245 345 W CB 1.665 31.199 29.460 0.122 0.000 1.356 345 W HN 0.751 nan 8.180 nan 0.000 0.443 346 S N 2.467 118.173 115.700 0.011 0.000 2.550 346 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 346 S C 0.145 174.692 174.600 -0.087 0.000 1.145 346 S CA 0.087 58.297 58.200 0.015 0.000 0.852 346 S CB 1.374 64.601 63.200 0.045 0.000 1.119 346 S HN 1.519 nan 8.310 nan 0.000 0.465 347 G N 0.277 109.053 108.800 -0.040 0.000 2.179 347 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.257 347 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.257 347 G C -0.016 174.824 174.900 -0.099 0.000 1.010 347 G CA 0.104 45.171 45.100 -0.055 0.000 0.736 347 G HN 1.426 nan 8.290 nan 0.000 0.513 348 V N 0.957 120.792 119.914 -0.132 0.000 2.427 348 V HA 0.494 4.614 4.120 -0.000 0.000 0.268 348 V C 0.096 176.172 176.094 -0.030 0.000 1.046 348 V CA 0.287 62.500 62.300 -0.144 0.000 0.970 348 V CB 1.637 33.325 31.823 -0.225 0.000 1.001 348 V HN 0.387 nan 8.190 nan 0.000 0.476 349 D N 5.484 125.868 120.400 -0.027 0.000 2.364 349 D HA 0.358 4.998 4.640 -0.000 0.000 0.251 349 D C -0.803 175.499 176.300 0.004 0.000 1.282 349 D CA -0.260 53.742 54.000 0.003 0.000 0.927 349 D CB 0.676 41.477 40.800 0.001 0.000 1.267 349 D HN 0.361 nan 8.370 nan 0.000 0.531 350 L N 1.562 122.796 121.223 0.018 0.000 2.334 350 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 350 L C 0.355 177.239 176.870 0.022 0.000 1.036 350 L CA -0.798 54.053 54.840 0.018 0.000 0.807 350 L CB 1.874 43.951 42.059 0.031 0.000 1.231 350 L HN 0.275 nan 8.230 nan 0.000 0.438 351 S N 0.484 116.193 115.700 0.016 0.000 2.532 351 S HA 0.924 5.394 4.470 -0.000 0.000 0.301 351 S C 0.004 174.612 174.600 0.012 0.000 1.083 351 S CA -0.324 57.885 58.200 0.015 0.000 1.025 351 S CB 1.920 65.126 63.200 0.011 0.000 1.056 351 S HN 1.152 nan 8.310 nan 0.000 0.494 352 G N 0.320 109.127 108.800 0.011 0.000 2.756 352 G HA2 0.423 4.383 3.960 -0.000 0.000 0.678 352 G HA3 0.423 4.383 3.960 -0.000 0.000 0.678 352 G C 0.289 175.194 174.900 0.007 0.000 1.349 352 G CA -0.274 44.830 45.100 0.006 0.000 0.847 352 G HN 2.487 nan 8.290 nan 0.000 0.548 353 G N -0.798 108.001 108.800 -0.002 0.000 2.782 353 G HA2 0.229 4.189 3.960 -0.000 0.000 0.228 353 G HA3 0.229 4.189 3.960 -0.000 0.000 0.228 353 G C -0.199 174.701 174.900 0.001 0.000 1.372 353 G CA 0.658 45.755 45.100 -0.006 0.000 0.862 353 G HN 1.298 nan 8.290 nan 0.000 0.547 354 K N -0.419 119.980 120.400 -0.001 0.000 2.166 354 K HA 0.654 4.974 4.320 -0.000 0.000 0.245 354 K C 0.022 176.640 176.600 0.030 0.000 0.967 354 K CA -0.534 55.756 56.287 0.006 0.000 0.863 354 K CB 1.551 34.044 32.500 -0.012 0.000 1.107 354 K HN 0.500 nan 8.250 nan 0.000 0.436 355 T N 0.984 115.559 114.554 0.035 0.000 2.817 355 T HA 0.068 4.418 4.350 -0.000 0.000 0.293 355 T C 0.079 174.812 174.700 0.054 0.000 0.964 355 T CA -0.176 61.957 62.100 0.054 0.000 1.085 355 T CB 1.084 69.980 68.868 0.046 0.000 0.921 355 T HN 0.442 nan 8.240 nan 0.000 0.502 356 S N 1.843 117.595 115.700 0.087 0.000 2.549 356 S HA 0.119 4.589 4.470 -0.000 0.000 0.279 356 S C 0.630 175.275 174.600 0.074 0.000 1.321 356 S CA -0.769 57.486 58.200 0.091 0.000 1.054 356 S CB 0.231 63.541 63.200 0.183 0.000 0.899 356 S HN 0.793 nan 8.310 nan 0.000 0.497 357 D N 2.889 123.321 120.400 0.053 0.000 2.501 357 D HA 0.184 4.824 4.640 -0.000 0.000 0.226 357 D C 0.369 176.703 176.300 0.058 0.000 1.198 357 D CA -0.143 53.883 54.000 0.044 0.000 0.830 357 D CB 0.103 40.917 40.800 0.023 0.000 1.014 357 D HN 0.500 nan 8.370 nan 0.000 0.496 358 K N -0.212 120.251 120.400 0.106 0.000 2.413 358 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 358 K C -0.101 176.636 176.600 0.228 0.000 1.041 358 K CA -0.333 56.044 56.287 0.149 0.000 1.082 358 K CB 0.671 33.257 32.500 0.143 0.000 0.871 358 K HN 0.119 nan 8.250 nan 0.000 0.535 359 c N 2.350 121.055 118.600 0.174 0.000 2.689 359 c HA 0.181 4.750 4.570 -0.000 0.000 0.409 359 c C 0.523 174.607 174.090 -0.010 0.000 1.293 359 c CA -0.179 56.190 56.329 0.066 0.000 2.136 359 c CB -0.212 42.313 42.510 0.025 0.000 2.719 359 c HN 0.374 nan 8.230 nan 0.000 0.644 360 E N 1.349 121.502 120.200 -0.079 0.000 2.292 360 E HA 0.245 4.595 4.350 -0.000 0.000 0.272 360 E C -0.710 175.814 176.600 -0.125 0.000 0.881 360 E CA -0.630 55.722 56.400 -0.080 0.000 0.754 360 E CB 1.194 30.860 29.700 -0.057 0.000 1.201 360 E HN 0.670 nan 8.360 nan 0.000 0.425 361 N N 0.300 118.926 118.700 -0.124 0.000 2.725 361 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 361 N C -0.562 174.799 175.510 -0.247 0.000 1.031 361 N CA 0.516 53.470 53.050 -0.160 0.000 0.720 361 N CB -1.298 37.108 38.487 -0.135 0.000 0.930 361 N HN 0.184 nan 8.380 nan 0.000 0.543 362 V N 1.040 120.802 119.914 -0.253 0.000 2.521 362 V HA 0.125 4.245 4.120 -0.000 0.000 0.286 362 V C -1.377 174.457 176.094 -0.433 0.000 1.034 362 V CA -0.877 61.208 62.300 -0.359 0.000 1.045 362 V CB 0.458 32.109 31.823 -0.287 0.000 0.974 362 V HN 0.099 nan 8.190 nan 0.000 0.480 363 P HA 0.038 nan 4.420 nan 0.000 0.265 363 P C 0.995 178.057 177.300 -0.396 0.000 1.187 363 P CA 0.191 62.914 63.100 -0.628 0.000 0.766 363 P CB 0.514 31.537 31.700 -1.129 0.000 0.820 364 S N 1.795 117.335 115.700 -0.265 0.000 2.400 364 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 364 S C 2.009 176.527 174.600 -0.137 0.000 1.025 364 S CA 1.225 59.321 58.200 -0.173 0.000 0.993 364 S CB -1.411 61.718 63.200 -0.118 0.000 0.808 364 S HN 0.584 nan 8.310 nan 0.000 0.478 365 G N 0.817 109.556 108.800 -0.102 0.000 2.776 365 G HA2 0.475 4.435 3.960 -0.000 0.000 0.209 365 G HA3 0.475 4.435 3.960 -0.000 0.000 0.209 365 G C 0.297 175.157 174.900 -0.067 0.000 1.145 365 G CA 0.350 45.443 45.100 -0.012 0.000 0.791 365 G HN 0.879 nan 8.290 nan 0.000 0.530 366 A N -0.935 121.703 122.820 -0.304 0.000 2.344 366 A HA 0.874 5.194 4.320 -0.000 0.000 0.307 366 A C -0.366 176.819 177.584 -0.666 0.000 1.151 366 A CA -0.400 51.145 52.037 -0.820 0.000 0.842 366 A CB 1.794 20.209 19.000 -0.976 0.000 1.350 366 A HN 0.585 nan 8.150 nan 0.000 0.459 367 S N -1.629 113.582 115.700 -0.815 0.000 2.537 367 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 367 S C -0.640 173.880 174.600 -0.134 0.000 1.148 367 S CA -0.507 57.511 58.200 -0.303 0.000 0.868 367 S CB 0.596 63.735 63.200 -0.102 0.000 1.115 367 S HN 1.044 nan 8.310 nan 0.000 0.461 368 c N 0.000 118.571 118.600 -0.049 0.000 2.653 368 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 368 c CA 0.000 56.365 56.329 0.060 0.000 1.963 368 c CB 0.000 42.545 42.510 0.059 0.000 2.134 368 c HN 0.000 nan 8.230 nan 0.000 0.568