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 3bh4_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNGTLMQYFE WYTPNDGQHW KRLQNDAEHL SDIGITAVWI PPAYKGLSQS DATA SEQUENCE DNGYGPYDLY DLGEFQQKGT VRTKYGTKSE LQDAIGSLHS RNVQVYGDVV DATA SEQUENCE LNHKAGADAT EDVTAVEVNP ANRNQETSEE YQIKAWTDFR FPGRGNTYSD DATA SEQUENCE FKWHWYHFDG ADWDESRKIS RIFKFRGEGK AWDWEVSSEN GNYDYLMYAD DATA SEQUENCE VDYDHPDVVA ETKKWGIWYA NELSLDGFRI DAAKHIKFSF LRDWVQAVRQ DATA SEQUENCE ATGKEMFTVA EYWQNNAGKL ENYLNKTSFN QSVFDVPLHF NLQAASSQGG DATA SEQUENCE GYDMRRLLDG TVVSRHPEKA VTFVENHDTQ PGQSLESTVQ TWFKPLAYAF DATA SEQUENCE ILTRESGYPQ VFYGDMYGTK GTSPKEIPSL KDNIEPILKA RKEYAYGPQH DATA SEQUENCE DYIDHPDVIG WTREGDSSAA KSGLAALITD GPGGSKRMYA GLKNAGETWY DATA SEQUENCE DITGNRSDTV KIGSDGWGEF HVNDGSVSIY VQK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.181 176.094 0.146 0.000 1.182 2 V CA 0.000 62.370 62.300 0.117 0.000 1.235 2 V CB 0.000 31.855 31.823 0.054 0.000 1.184 3 N N 2.442 121.269 118.700 0.212 0.000 2.454 3 N HA 0.335 5.075 4.740 -0.001 0.000 0.254 3 N C 0.140 175.661 175.510 0.017 0.000 1.228 3 N CA 0.883 53.959 53.050 0.043 0.000 0.900 3 N CB 1.431 39.872 38.487 -0.078 0.000 1.089 3 N HN 1.029 nan 8.380 nan 0.000 0.449 4 G N 0.122 108.903 108.800 -0.031 0.000 2.377 4 G HA2 0.491 4.450 3.960 -0.001 0.000 0.299 4 G HA3 0.491 4.450 3.960 -0.001 0.000 0.299 4 G C -0.684 174.311 174.900 0.159 0.000 1.150 4 G CA -0.263 44.830 45.100 -0.012 0.000 0.847 4 G HN 0.388 nan 8.290 nan 0.000 0.501 5 T N 1.876 116.563 114.554 0.221 0.000 2.991 5 T HA 0.365 4.715 4.350 -0.001 0.000 0.303 5 T C -0.782 174.035 174.700 0.194 0.000 1.015 5 T CA -0.433 61.804 62.100 0.230 0.000 1.007 5 T CB 1.717 70.656 68.868 0.119 0.000 1.034 5 T HN 0.441 nan 8.240 nan 0.000 0.446 6 L N 3.209 124.509 121.223 0.129 0.000 2.379 6 L HA 0.836 5.176 4.340 -0.001 0.000 0.269 6 L C -0.563 176.387 176.870 0.134 0.000 1.084 6 L CA -0.681 54.182 54.840 0.039 0.000 0.802 6 L CB 1.313 43.269 42.059 -0.171 0.000 1.175 6 L HN 0.817 nan 8.230 nan 0.000 0.448 7 M N 3.905 123.607 119.600 0.170 0.000 2.213 7 M HA 0.339 4.819 4.480 -0.001 0.000 0.286 7 M C -1.256 175.222 176.300 0.297 0.000 1.008 7 M CA -0.459 54.973 55.300 0.221 0.000 0.937 7 M CB 1.497 34.207 32.600 0.184 0.000 1.600 7 M HN 0.742 nan 8.290 nan 0.000 0.450 8 Q N 3.380 123.345 119.800 0.275 0.000 2.307 8 Q HA 0.062 4.401 4.340 -0.001 0.000 0.261 8 Q C -1.644 174.369 176.000 0.022 0.000 1.051 8 Q CA -0.010 55.812 55.803 0.031 0.000 0.911 8 Q CB 0.585 29.188 28.738 -0.224 0.000 1.227 8 Q HN 0.795 nan 8.270 nan 0.000 0.418 9 Y N 7.624 127.933 120.300 0.014 0.000 2.826 9 Y HA 0.243 4.793 4.550 -0.001 0.000 0.371 9 Y C -1.392 174.593 175.900 0.142 0.000 1.252 9 Y CA -0.500 57.704 58.100 0.174 0.000 1.813 9 Y CB -0.260 38.313 38.460 0.188 0.000 1.913 9 Y HN 0.562 nan 8.280 nan 0.000 0.447 10 F N -0.724 118.847 119.950 -0.631 0.000 2.890 10 F HA 0.487 5.013 4.527 -0.001 0.000 0.326 10 F C -1.844 173.630 175.800 -0.544 0.000 1.143 10 F CA -1.684 55.778 58.000 -0.897 0.000 0.906 10 F CB 0.596 39.183 39.000 -0.690 0.000 1.303 10 F HN 0.042 nan 8.300 nan 0.000 0.447 11 E N 0.980 120.972 120.200 -0.347 0.000 2.433 11 E HA 0.274 4.624 4.350 -0.001 0.000 0.273 11 E C -0.324 176.372 176.600 0.159 0.000 0.950 11 E CA -0.991 55.401 56.400 -0.012 0.000 0.796 11 E CB 1.514 31.230 29.700 0.027 0.000 1.330 11 E HN 0.814 nan 8.360 nan 0.000 0.455 12 W N 0.775 122.137 121.300 0.103 0.000 2.342 12 W HA -0.156 4.503 4.660 -0.001 0.000 0.297 12 W C -0.149 176.202 176.519 -0.280 0.000 1.213 12 W CA 1.202 58.492 57.345 -0.092 0.000 1.251 12 W CB 0.096 29.371 29.460 -0.308 0.000 1.136 12 W HN 0.656 nan 8.180 nan 0.000 0.526 13 Y N 0.744 121.166 120.300 0.203 0.000 2.537 13 Y HA 0.134 4.684 4.550 -0.001 0.000 0.303 13 Y C 1.033 176.916 175.900 -0.028 0.000 1.176 13 Y CA 0.304 58.454 58.100 0.083 0.000 1.273 13 Y CB -0.795 37.756 38.460 0.152 0.000 1.110 13 Y HN -0.412 nan 8.280 nan 0.000 0.518 14 T N 5.164 119.697 114.554 -0.036 0.000 2.908 14 T HA 0.012 4.361 4.350 -0.001 0.000 0.301 14 T C -2.176 172.437 174.700 -0.146 0.000 1.019 14 T CA -0.825 61.181 62.100 -0.156 0.000 1.152 14 T CB 0.369 68.985 68.868 -0.421 0.000 0.966 14 T HN 0.110 nan 8.240 nan 0.000 0.540 15 P HA 0.097 nan 4.420 nan 0.000 0.271 15 P C -0.258 176.934 177.300 -0.181 0.000 1.218 15 P CA -0.465 62.578 63.100 -0.096 0.000 0.780 15 P CB 0.531 32.205 31.700 -0.042 0.000 0.901 16 N N 1.944 120.537 118.700 -0.179 0.000 3.245 16 N HA -0.015 4.724 4.740 -0.001 0.000 0.296 16 N C 0.089 175.501 175.510 -0.163 0.000 1.254 16 N CA -0.174 52.736 53.050 -0.233 0.000 1.190 16 N CB -0.764 37.593 38.487 -0.216 0.000 1.460 16 N HN 0.235 nan 8.380 nan 0.000 0.538 17 D N -0.308 120.008 120.400 -0.141 0.000 2.398 17 D HA 0.172 4.811 4.640 -0.001 0.000 0.210 17 D C 1.189 177.436 176.300 -0.089 0.000 1.094 17 D CA 0.136 54.082 54.000 -0.090 0.000 0.839 17 D CB -0.451 40.318 40.800 -0.053 0.000 0.963 17 D HN 0.252 nan 8.370 nan 0.000 0.506 18 G N 0.825 109.541 108.800 -0.140 0.000 2.168 18 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 18 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 18 G C 0.772 175.630 174.900 -0.071 0.000 0.997 18 G CA 0.433 45.457 45.100 -0.128 0.000 0.708 18 G HN 0.364 nan 8.290 nan 0.000 0.520 19 Q N -1.017 118.757 119.800 -0.044 0.000 2.219 19 Q HA 0.207 4.547 4.340 -0.001 0.000 0.209 19 Q C 1.464 177.497 176.000 0.054 0.000 0.854 19 Q CA 0.228 56.039 55.803 0.014 0.000 0.960 19 Q CB 0.196 28.947 28.738 0.020 0.000 1.116 19 Q HN 0.710 nan 8.270 nan 0.000 0.500 20 H N -0.235 118.757 119.070 -0.129 0.000 2.389 20 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 20 H C 1.307 176.671 175.328 0.060 0.000 1.081 20 H CA 1.790 57.776 56.048 -0.102 0.000 1.345 20 H CB 0.017 29.634 29.762 -0.240 0.000 1.393 20 H HN 0.292 nan 8.280 nan 0.000 0.520 21 W N 0.878 122.221 121.300 0.071 0.000 2.363 21 W HA -0.121 4.539 4.660 -0.001 0.000 0.296 21 W C 2.393 178.872 176.519 -0.066 0.000 1.212 21 W CA 0.401 57.725 57.345 -0.035 0.000 1.260 21 W CB 0.077 29.536 29.460 -0.002 0.000 1.131 21 W HN 0.131 nan 8.180 nan 0.000 0.530 22 K N 0.423 120.939 120.400 0.193 0.000 2.097 22 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 22 K C 1.998 178.630 176.600 0.052 0.000 1.050 22 K CA 1.067 57.411 56.287 0.095 0.000 0.938 22 K CB -0.306 32.238 32.500 0.072 0.000 0.718 22 K HN 0.132 nan 8.250 nan 0.000 0.442 23 R N 0.640 121.169 120.500 0.049 0.000 2.081 23 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 23 R C 2.352 178.680 176.300 0.045 0.000 1.131 23 R CA 1.115 57.247 56.100 0.053 0.000 0.960 23 R CB -0.417 29.933 30.300 0.083 0.000 0.856 23 R HN 0.106 nan 8.270 nan 0.000 0.436 24 L N 1.390 122.596 121.223 -0.028 0.000 2.046 24 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 24 L C 2.406 179.163 176.870 -0.188 0.000 1.077 24 L CA 1.822 56.498 54.840 -0.272 0.000 0.747 24 L CB -0.684 41.183 42.059 -0.319 0.000 0.896 24 L HN 0.173 nan 8.230 nan 0.000 0.432 25 Q N -0.456 119.293 119.800 -0.086 0.000 2.084 25 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 25 Q C 1.911 177.881 176.000 -0.050 0.000 0.978 25 Q CA 2.299 58.056 55.803 -0.075 0.000 0.844 25 Q CB -0.244 28.470 28.738 -0.040 0.000 0.898 25 Q HN 0.734 nan 8.270 nan 0.000 0.426 26 N N -0.064 118.624 118.700 -0.021 0.000 2.381 26 N HA -0.128 4.612 4.740 -0.001 0.000 0.182 26 N C 0.815 176.333 175.510 0.013 0.000 1.025 26 N CA 0.797 53.845 53.050 -0.004 0.000 0.888 26 N CB 0.047 38.537 38.487 0.004 0.000 0.965 26 N HN 0.217 nan 8.380 nan 0.000 0.438 27 D N 0.302 120.712 120.400 0.018 0.000 2.350 27 D HA 0.181 4.821 4.640 -0.001 0.000 0.213 27 D C 1.667 177.991 176.300 0.040 0.000 1.031 27 D CA -0.035 54.019 54.000 0.090 0.000 0.861 27 D CB 0.106 41.013 40.800 0.179 0.000 0.926 27 D HN 0.163 nan 8.370 nan 0.000 0.520 28 A N 0.739 123.535 122.820 -0.040 0.000 1.903 28 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 28 A C 2.112 179.686 177.584 -0.017 0.000 1.191 28 A CA 2.037 54.036 52.037 -0.063 0.000 0.638 28 A CB -0.699 18.253 19.000 -0.079 0.000 0.823 28 A HN 0.393 nan 8.150 nan 0.000 0.451 29 E N -1.241 118.969 120.200 0.017 0.000 2.051 29 E HA -0.279 4.071 4.350 -0.001 0.000 0.192 29 E C 1.993 178.642 176.600 0.082 0.000 0.991 29 E CA 1.294 57.715 56.400 0.035 0.000 0.799 29 E CB -0.406 29.315 29.700 0.035 0.000 0.748 29 E HN 0.860 nan 8.360 nan 0.000 0.449 30 H N 0.556 119.631 119.070 0.007 0.000 2.319 30 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 30 H C 2.268 177.615 175.328 0.031 0.000 1.092 30 H CA 1.687 57.751 56.048 0.027 0.000 1.302 30 H CB -0.063 29.732 29.762 0.055 0.000 1.373 30 H HN 0.213 nan 8.280 nan 0.000 0.497 31 L N -0.077 121.065 121.223 -0.136 0.000 2.017 31 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 31 L C 3.038 179.841 176.870 -0.111 0.000 1.073 31 L CA 1.311 56.032 54.840 -0.199 0.000 0.745 31 L CB -0.645 41.347 42.059 -0.111 0.000 0.894 31 L HN 0.283 nan 8.230 nan 0.000 0.432 32 S N -0.277 115.388 115.700 -0.057 0.000 2.368 32 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 32 S C 1.648 176.234 174.600 -0.023 0.000 1.030 32 S CA 1.618 59.796 58.200 -0.035 0.000 0.999 32 S CB -0.225 62.961 63.200 -0.023 0.000 0.844 32 S HN 0.396 nan 8.310 nan 0.000 0.459 33 D N 1.595 121.992 120.400 -0.004 0.000 2.117 33 D HA -0.086 4.554 4.640 -0.001 0.000 0.197 33 D C 1.817 178.121 176.300 0.006 0.000 0.987 33 D CA 1.553 55.562 54.000 0.015 0.000 0.829 33 D CB -0.478 40.356 40.800 0.056 0.000 0.961 33 D HN 0.759 nan 8.370 nan 0.000 0.460 34 I N -3.383 117.172 120.570 -0.025 0.000 3.444 34 I HA 0.243 4.413 4.170 -0.001 0.000 0.287 34 I C 1.303 177.401 176.117 -0.032 0.000 1.302 34 I CA 0.779 62.059 61.300 -0.034 0.000 1.368 34 I CB 0.059 38.004 38.000 -0.091 0.000 1.048 34 I HN 0.035 nan 8.210 nan 0.000 0.487 35 G N 1.771 110.554 108.800 -0.028 0.000 2.184 35 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.206 35 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.206 35 G C 0.104 175.001 174.900 -0.005 0.000 0.995 35 G CA -0.134 44.960 45.100 -0.009 0.000 0.651 35 G HN 0.400 nan 8.290 nan 0.000 0.511 36 I N 2.314 122.868 120.570 -0.027 0.000 2.598 36 I HA 0.253 4.423 4.170 -0.001 0.000 0.284 36 I C 1.825 177.935 176.117 -0.011 0.000 1.140 36 I CA 1.097 62.391 61.300 -0.011 0.000 1.420 36 I CB 1.170 39.151 38.000 -0.031 0.000 1.387 36 I HN 0.278 nan 8.210 nan 0.000 0.553 37 T N 1.647 116.207 114.554 0.011 0.000 3.010 37 T HA 0.545 4.895 4.350 -0.001 0.000 0.257 37 T C 0.252 174.926 174.700 -0.042 0.000 1.020 37 T CA -0.106 61.990 62.100 -0.005 0.000 0.938 37 T CB 0.509 69.384 68.868 0.011 0.000 1.049 37 T HN 0.654 nan 8.240 nan 0.000 0.522 38 A N 0.492 123.269 122.820 -0.071 0.000 2.566 38 A HA 0.700 5.020 4.320 -0.001 0.000 0.297 38 A C -1.484 175.984 177.584 -0.192 0.000 1.059 38 A CA -0.676 51.213 52.037 -0.247 0.000 0.691 38 A CB 1.800 20.520 19.000 -0.467 0.000 1.282 38 A HN 0.221 nan 8.150 nan 0.000 0.401 39 V N 1.718 121.504 119.914 -0.213 0.000 2.540 39 V HA 0.529 4.649 4.120 -0.001 0.000 0.302 39 V C -1.007 175.162 176.094 0.126 0.000 1.035 39 V CA -0.372 61.923 62.300 -0.009 0.000 0.873 39 V CB 1.784 33.585 31.823 -0.036 0.000 0.992 39 V HN 0.982 nan 8.190 nan 0.000 0.428 40 W N 8.345 129.736 121.300 0.152 0.000 2.308 40 W HA 0.681 5.341 4.660 -0.001 0.000 0.311 40 W C -0.383 176.355 176.519 0.366 0.000 1.088 40 W CA -1.789 55.740 57.345 0.307 0.000 1.309 40 W CB 0.526 30.237 29.460 0.418 0.000 1.229 40 W HN 0.605 nan 8.180 nan 0.000 0.427 41 I N 6.302 127.162 120.570 0.483 0.000 2.577 41 I HA 0.618 4.788 4.170 -0.001 0.000 0.300 41 I C -1.858 174.296 176.117 0.062 0.000 0.990 41 I CA -2.670 58.774 61.300 0.240 0.000 1.283 41 I CB 1.249 39.355 38.000 0.177 0.000 1.411 41 I HN 0.217 nan 8.210 nan 0.000 0.515 42 P HA 0.233 nan 4.420 nan 0.000 0.272 42 P C -2.619 174.398 177.300 -0.472 0.000 1.240 42 P CA -1.420 60.986 63.100 -1.156 0.000 0.791 42 P CB -0.636 29.659 31.700 -2.342 0.000 0.978 43 P HA -0.067 nan 4.420 nan 0.000 0.260 43 P C 0.350 177.398 177.300 -0.420 0.000 1.172 43 P CA 0.861 63.657 63.100 -0.507 0.000 0.760 43 P CB -0.192 31.162 31.700 -0.577 0.000 0.773 44 A N 3.376 125.925 122.820 -0.452 0.000 2.308 44 A HA 0.132 4.451 4.320 -0.001 0.000 0.217 44 A C 0.094 177.704 177.584 0.045 0.000 1.216 44 A CA 0.347 52.413 52.037 0.049 0.000 0.864 44 A CB -0.693 18.411 19.000 0.173 0.000 0.902 44 A HN 0.567 nan 8.150 nan 0.000 0.499 45 Y N -2.308 118.154 120.300 0.270 0.000 2.488 45 Y HA 0.705 5.255 4.550 -0.001 0.000 0.325 45 Y C 0.275 176.268 175.900 0.155 0.000 1.204 45 Y CA -2.831 55.401 58.100 0.218 0.000 1.229 45 Y CB 0.309 38.850 38.460 0.134 0.000 1.274 45 Y HN -0.125 nan 8.280 nan 0.000 0.493 46 K N 1.239 121.865 120.400 0.377 0.000 2.453 46 K HA 0.310 4.629 4.320 -0.001 0.000 0.280 46 K C 0.196 176.955 176.600 0.264 0.000 1.045 46 K CA 0.570 57.031 56.287 0.291 0.000 1.059 46 K CB -0.183 32.535 32.500 0.364 0.000 0.901 46 K HN 0.960 nan 8.250 nan 0.000 0.475 47 G N 2.650 111.535 108.800 0.141 0.000 2.537 47 G HA2 0.284 4.244 3.960 -0.001 0.000 0.297 47 G HA3 0.284 4.244 3.960 -0.001 0.000 0.297 47 G C 0.517 175.455 174.900 0.062 0.000 1.310 47 G CA -0.354 44.797 45.100 0.085 0.000 1.027 47 G HN 0.672 nan 8.290 nan 0.000 0.505 48 L N -1.014 120.196 121.223 -0.022 0.000 2.353 48 L HA 0.232 4.571 4.340 -0.001 0.000 0.220 48 L C 1.064 177.854 176.870 -0.134 0.000 1.133 48 L CA 1.162 55.941 54.840 -0.102 0.000 0.798 48 L CB -1.138 40.813 42.059 -0.180 0.000 0.922 48 L HN 0.545 nan 8.230 nan 0.000 0.445 49 S N -3.017 112.623 115.700 -0.100 0.000 2.615 49 S HA 0.257 4.727 4.470 -0.001 0.000 0.269 49 S C 0.364 174.904 174.600 -0.100 0.000 1.161 49 S CA -0.304 57.833 58.200 -0.106 0.000 0.817 49 S CB 1.084 64.219 63.200 -0.109 0.000 1.131 49 S HN 0.206 nan 8.310 nan 0.000 0.467 50 Q N 0.847 120.586 119.800 -0.102 0.000 2.124 50 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 50 Q C 1.812 177.698 176.000 -0.189 0.000 0.977 50 Q CA 2.143 57.872 55.803 -0.123 0.000 0.850 50 Q CB -0.339 28.337 28.738 -0.103 0.000 0.901 50 Q HN 0.913 nan 8.270 nan 0.000 0.429 51 S N -0.399 115.199 115.700 -0.171 0.000 2.522 51 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 51 S C 0.370 174.826 174.600 -0.241 0.000 0.986 51 S CA 0.343 58.420 58.200 -0.206 0.000 0.929 51 S CB -0.158 62.957 63.200 -0.142 0.000 0.769 51 S HN 0.350 nan 8.310 nan 0.000 0.529 52 D N 1.809 122.090 120.400 -0.198 0.000 2.472 52 D HA 0.124 4.763 4.640 -0.001 0.000 0.237 52 D C 0.741 176.865 176.300 -0.293 0.000 1.141 52 D CA 0.134 54.027 54.000 -0.179 0.000 0.875 52 D CB 0.406 41.143 40.800 -0.104 0.000 1.192 52 D HN 0.000 nan 8.370 nan 0.000 0.450 53 N N 1.907 120.427 118.700 -0.301 0.000 2.550 53 N HA 0.093 4.832 4.740 -0.001 0.000 0.186 53 N C 1.162 176.484 175.510 -0.312 0.000 1.110 53 N CA 0.898 53.725 53.050 -0.371 0.000 0.912 53 N CB 0.494 38.697 38.487 -0.472 0.000 0.968 53 N HN 0.656 nan 8.380 nan 0.000 0.448 54 G N -1.137 107.510 108.800 -0.255 0.000 2.231 54 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.206 54 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.206 54 G C 0.353 175.083 174.900 -0.284 0.000 0.996 54 G CA -0.205 44.724 45.100 -0.285 0.000 0.645 54 G HN 0.348 nan 8.290 nan 0.000 0.498 55 Y N 1.233 121.607 120.300 0.124 0.000 2.471 55 Y HA 0.450 4.999 4.550 -0.001 0.000 0.286 55 Y C 1.955 178.050 175.900 0.324 0.000 1.188 55 Y CA 0.442 58.681 58.100 0.232 0.000 1.286 55 Y CB 0.766 39.396 38.460 0.283 0.000 1.072 55 Y HN 0.375 nan 8.280 nan 0.000 0.517 56 G N 1.703 110.651 108.800 0.246 0.000 5.001 56 G HA2 0.221 4.181 3.960 -0.001 0.000 0.304 56 G HA3 0.221 4.181 3.960 -0.001 0.000 0.304 56 G C -2.887 171.998 174.900 -0.025 0.000 1.400 56 G CA -1.261 43.875 45.100 0.059 0.000 1.029 56 G HN -0.117 nan 8.290 nan 0.000 0.584 57 P HA -0.019 nan 4.420 nan 0.000 0.271 57 P C -0.413 176.887 177.300 -0.001 0.000 1.220 57 P CA -0.105 63.003 63.100 0.014 0.000 0.768 57 P CB 1.809 33.454 31.700 -0.093 0.000 0.848 58 Y N 3.530 123.832 120.300 0.004 0.000 2.314 58 Y HA 0.227 4.777 4.550 -0.001 0.000 0.294 58 Y C 0.118 176.130 175.900 0.187 0.000 1.139 58 Y CA 0.811 58.995 58.100 0.141 0.000 1.162 58 Y CB 0.285 38.847 38.460 0.171 0.000 1.121 58 Y HN 0.220 nan 8.280 nan 0.000 0.529 59 D N 0.180 120.517 120.400 -0.105 0.000 2.473 59 D HA 0.224 4.864 4.640 -0.001 0.000 0.253 59 D C 0.327 176.475 176.300 -0.252 0.000 1.233 59 D CA -0.172 53.638 54.000 -0.317 0.000 0.908 59 D CB 0.897 41.576 40.800 -0.201 0.000 1.170 59 D HN 0.308 nan 8.370 nan 0.000 0.558 60 L N 2.620 123.479 121.223 -0.606 0.000 2.353 60 L HA -0.099 4.240 4.340 -0.001 0.000 0.220 60 L C 0.962 177.706 176.870 -0.210 0.000 1.133 60 L CA 0.812 55.128 54.840 -0.873 0.000 0.798 60 L CB -0.251 40.640 42.059 -1.947 0.000 0.922 60 L HN 0.501 nan 8.230 nan 0.000 0.445 61 Y N -1.351 118.861 120.300 -0.147 0.000 2.466 61 Y HA 0.068 4.618 4.550 -0.001 0.000 0.272 61 Y C 0.632 176.743 175.900 0.353 0.000 1.169 61 Y CA -0.290 57.768 58.100 -0.070 0.000 1.285 61 Y CB 0.148 38.372 38.460 -0.392 0.000 1.078 61 Y HN 0.007 nan 8.280 nan 0.000 0.523 62 D N 0.554 121.263 120.400 0.515 0.000 2.477 62 D HA 0.209 4.848 4.640 -0.001 0.000 0.239 62 D C -0.297 176.324 176.300 0.536 0.000 1.102 62 D CA -0.140 54.250 54.000 0.651 0.000 0.901 62 D CB 0.304 41.450 40.800 0.577 0.000 1.026 62 D HN 0.197 nan 8.370 nan 0.000 0.515 63 L N 2.946 124.483 121.223 0.522 0.000 2.939 63 L HA 0.334 4.674 4.340 -0.001 0.000 0.239 63 L C 1.320 178.371 176.870 0.303 0.000 1.325 63 L CA -0.186 54.905 54.840 0.418 0.000 1.170 63 L CB -0.240 42.048 42.059 0.380 0.000 1.538 63 L HN 0.662 nan 8.230 nan 0.000 0.452 64 G N 0.720 109.688 108.800 0.281 0.000 2.248 64 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.263 64 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.263 64 G C 0.445 175.416 174.900 0.118 0.000 1.082 64 G CA 0.530 45.755 45.100 0.209 0.000 0.863 64 G HN 0.610 nan 8.290 nan 0.000 0.495 65 E N -1.496 118.731 120.200 0.045 0.000 2.414 65 E HA 0.369 4.719 4.350 -0.001 0.000 0.208 65 E C 0.208 176.569 176.600 -0.398 0.000 0.820 65 E CA -0.271 55.988 56.400 -0.235 0.000 1.143 65 E CB 0.446 29.883 29.700 -0.438 0.000 1.150 65 E HN 0.355 nan 8.360 nan 0.000 0.540 66 F N 1.307 121.382 119.950 0.208 0.000 2.483 66 F HA 0.352 4.879 4.527 -0.001 0.000 0.329 66 F C 0.225 176.114 175.800 0.149 0.000 1.064 66 F CA -1.020 57.086 58.000 0.175 0.000 0.986 66 F CB 1.237 40.356 39.000 0.197 0.000 1.218 66 F HN -0.198 nan 8.300 nan 0.000 0.484 67 Q N 2.312 122.309 119.800 0.328 0.000 2.513 67 Q HA 0.241 4.581 4.340 -0.001 0.000 0.227 67 Q C -1.426 174.695 176.000 0.201 0.000 1.257 67 Q CA 0.343 56.268 55.803 0.203 0.000 0.915 67 Q CB -0.171 28.658 28.738 0.152 0.000 1.507 67 Q HN 0.588 nan 8.270 nan 0.000 0.543 68 Q N 2.576 122.494 119.800 0.196 0.000 2.315 68 Q HA 0.372 4.712 4.340 -0.001 0.000 0.273 68 Q C -0.689 175.343 176.000 0.052 0.000 1.053 68 Q CA -1.040 54.858 55.803 0.159 0.000 0.817 68 Q CB 1.689 30.625 28.738 0.329 0.000 1.326 68 Q HN 0.312 nan 8.270 nan 0.000 0.423 69 K N 0.137 120.492 120.400 -0.074 0.000 3.167 69 K HA -0.192 4.128 4.320 -0.001 0.000 0.272 69 K C 0.371 176.931 176.600 -0.067 0.000 1.137 69 K CA 0.994 57.203 56.287 -0.129 0.000 0.800 69 K CB -2.031 30.383 32.500 -0.143 0.000 1.253 69 K HN 1.236 nan 8.250 nan 0.000 0.497 70 G N -0.685 108.093 108.800 -0.037 0.000 2.225 70 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.267 70 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.267 70 G C 0.090 174.985 174.900 -0.008 0.000 1.024 70 G CA 1.426 46.512 45.100 -0.023 0.000 0.784 70 G HN 0.918 nan 8.290 nan 0.000 0.507 71 T N -3.098 111.465 114.554 0.016 0.000 2.893 71 T HA 0.465 4.815 4.350 -0.001 0.000 0.337 71 T C 0.889 175.628 174.700 0.065 0.000 1.587 71 T CA 0.379 62.493 62.100 0.024 0.000 1.066 71 T CB 1.478 70.345 68.868 -0.002 0.000 1.414 71 T HN 0.487 nan 8.240 nan 0.000 0.488 72 V N 2.669 122.621 119.914 0.063 0.000 2.490 72 V HA 0.245 4.365 4.120 -0.001 0.000 0.238 72 V C 1.478 177.626 176.094 0.090 0.000 1.056 72 V CA 1.038 63.391 62.300 0.087 0.000 1.075 72 V CB -0.462 31.400 31.823 0.065 0.000 0.746 72 V HN 0.882 nan 8.190 nan 0.000 0.479 73 R N 1.807 122.345 120.500 0.063 0.000 2.738 73 R HA 0.245 4.584 4.340 -0.001 0.000 0.268 73 R C 0.350 176.674 176.300 0.040 0.000 1.062 73 R CA 0.400 56.541 56.100 0.067 0.000 1.158 73 R CB 0.096 30.416 30.300 0.035 0.000 1.046 73 R HN 0.435 nan 8.270 nan 0.000 0.493 74 T N -1.736 112.846 114.554 0.046 0.000 2.867 74 T HA 0.121 4.470 4.350 -0.001 0.000 0.286 74 T C 1.076 175.641 174.700 -0.226 0.000 1.022 74 T CA -0.581 61.497 62.100 -0.037 0.000 0.933 74 T CB 0.810 69.708 68.868 0.050 0.000 1.280 74 T HN 0.781 nan 8.240 nan 0.000 0.566 75 K N -0.669 119.451 120.400 -0.466 0.000 2.152 75 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 75 K C 1.607 177.730 176.600 -0.795 0.000 1.048 75 K CA 1.479 57.348 56.287 -0.698 0.000 0.933 75 K CB -0.372 31.503 32.500 -1.042 0.000 0.721 75 K HN 0.698 nan 8.250 nan 0.000 0.447 76 Y N -0.548 119.452 120.300 -0.499 0.000 2.490 76 Y HA 0.243 4.792 4.550 -0.001 0.000 0.285 76 Y C 1.322 176.701 175.900 -0.867 0.000 1.117 76 Y CA 0.499 58.075 58.100 -0.873 0.000 1.262 76 Y CB 0.553 38.045 38.460 -1.613 0.000 1.043 76 Y HN 0.284 nan 8.280 nan 0.000 0.553 77 G N -0.719 107.898 108.800 -0.305 0.000 2.350 77 G HA2 0.221 4.181 3.960 -0.001 0.000 0.282 77 G HA3 0.221 4.181 3.960 -0.001 0.000 0.282 77 G C -0.766 174.314 174.900 0.299 0.000 1.314 77 G CA -0.591 44.526 45.100 0.029 0.000 0.915 77 G HN 0.171 nan 8.290 nan 0.000 0.499 78 T N -1.593 113.160 114.554 0.332 0.000 2.881 78 T HA 0.558 4.907 4.350 -0.001 0.000 0.278 78 T C 1.379 176.219 174.700 0.233 0.000 0.982 78 T CA 0.492 62.735 62.100 0.238 0.000 0.989 78 T CB 2.003 70.949 68.868 0.131 0.000 1.058 78 T HN 0.812 nan 8.240 nan 0.000 0.529 79 K N 0.327 120.804 120.400 0.128 0.000 2.063 79 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 79 K C 2.472 179.053 176.600 -0.031 0.000 1.048 79 K CA 1.836 58.149 56.287 0.043 0.000 0.928 79 K CB -0.555 31.974 32.500 0.049 0.000 0.713 79 K HN 0.745 nan 8.250 nan 0.000 0.442 80 S N 0.498 116.199 115.700 0.002 0.000 2.382 80 S HA -0.165 4.305 4.470 -0.001 0.000 0.228 80 S C 1.690 176.274 174.600 -0.027 0.000 1.027 80 S CA 1.304 59.493 58.200 -0.018 0.000 0.991 80 S CB -0.327 62.876 63.200 0.005 0.000 0.823 80 S HN 0.410 nan 8.310 nan 0.000 0.469 81 E N 0.858 121.077 120.200 0.032 0.000 2.106 81 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 81 E C 2.021 178.593 176.600 -0.047 0.000 0.984 81 E CA 1.032 57.472 56.400 0.066 0.000 0.806 81 E CB -0.304 29.521 29.700 0.208 0.000 0.750 81 E HN 0.441 nan 8.360 nan 0.000 0.458 82 L N 1.305 122.362 121.223 -0.276 0.000 2.056 82 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 82 L C 2.035 178.626 176.870 -0.465 0.000 1.078 82 L CA 1.786 56.166 54.840 -0.767 0.000 0.749 82 L CB -0.315 41.014 42.059 -1.216 0.000 0.901 82 L HN 0.022 nan 8.230 nan 0.000 0.433 83 Q N -0.653 118.964 119.800 -0.305 0.000 2.170 83 Q HA -0.198 4.142 4.340 -0.001 0.000 0.203 83 Q C 1.740 177.627 176.000 -0.189 0.000 0.976 83 Q CA 1.593 57.255 55.803 -0.236 0.000 0.858 83 Q CB -0.176 28.464 28.738 -0.164 0.000 0.907 83 Q HN 0.558 nan 8.270 nan 0.000 0.433 84 D N 0.440 120.754 120.400 -0.143 0.000 2.117 84 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 84 D C 1.785 178.007 176.300 -0.129 0.000 0.982 84 D CA 1.265 55.204 54.000 -0.103 0.000 0.828 84 D CB -0.139 40.627 40.800 -0.056 0.000 0.967 84 D HN 0.247 nan 8.370 nan 0.000 0.464 85 A N 0.825 123.549 122.820 -0.159 0.000 1.877 85 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 85 A C 2.373 179.805 177.584 -0.254 0.000 1.186 85 A CA 0.881 52.812 52.037 -0.177 0.000 0.620 85 A CB -0.737 18.163 19.000 -0.167 0.000 0.822 85 A HN 0.182 nan 8.150 nan 0.000 0.443 86 I N -0.229 120.142 120.570 -0.332 0.000 2.286 86 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 86 I C 2.656 178.514 176.117 -0.432 0.000 1.115 86 I CA 1.077 62.104 61.300 -0.455 0.000 1.392 86 I CB -0.541 37.176 38.000 -0.471 0.000 1.065 86 I HN 0.405 nan 8.210 nan 0.000 0.418 87 G N -0.142 108.515 108.800 -0.237 0.000 2.418 87 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 87 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 87 G C 1.766 176.613 174.900 -0.088 0.000 1.158 87 G CA 0.918 45.950 45.100 -0.113 0.000 0.771 87 G HN 0.350 nan 8.290 nan 0.000 0.545 88 S N 0.418 116.050 115.700 -0.113 0.000 2.368 88 S HA -0.001 4.469 4.470 -0.001 0.000 0.225 88 S C 2.319 176.864 174.600 -0.091 0.000 1.030 88 S CA 0.781 58.931 58.200 -0.085 0.000 0.999 88 S CB -0.238 62.911 63.200 -0.085 0.000 0.844 88 S HN 0.309 nan 8.310 nan 0.000 0.459 89 L N 0.499 121.629 121.223 -0.156 0.000 2.017 89 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 89 L C 2.340 179.177 176.870 -0.055 0.000 1.073 89 L CA 1.535 56.284 54.840 -0.151 0.000 0.745 89 L CB -0.706 41.203 42.059 -0.250 0.000 0.894 89 L HN 0.437 nan 8.230 nan 0.000 0.432 90 H N -0.939 118.071 119.070 -0.100 0.000 2.421 90 H HA -0.145 4.411 4.556 -0.001 0.000 0.298 90 H C 2.510 177.794 175.328 -0.072 0.000 1.087 90 H CA 1.149 57.144 56.048 -0.089 0.000 1.330 90 H CB 0.139 29.845 29.762 -0.094 0.000 1.388 90 H HN 0.411 nan 8.280 nan 0.000 0.526 91 S N 0.823 116.558 115.700 0.057 0.000 2.474 91 S HA -0.070 4.400 4.470 -0.001 0.000 0.235 91 S C 1.607 176.205 174.600 -0.003 0.000 0.997 91 S CA 0.629 58.835 58.200 0.011 0.000 0.949 91 S CB 0.056 63.252 63.200 -0.006 0.000 0.766 91 S HN 0.359 nan 8.310 nan 0.000 0.517 92 R N 1.081 121.579 120.500 -0.005 0.000 2.586 92 R HA 0.349 4.688 4.340 -0.001 0.000 0.336 92 R C -0.403 175.890 176.300 -0.012 0.000 1.060 92 R CA -0.018 56.073 56.100 -0.014 0.000 1.079 92 R CB -0.425 29.861 30.300 -0.023 0.000 1.317 92 R HN 0.513 nan 8.270 nan 0.000 0.568 93 N N 0.040 118.739 118.700 -0.002 0.000 2.740 93 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 93 N C -1.204 174.304 175.510 -0.002 0.000 1.062 93 N CA 0.133 53.180 53.050 -0.006 0.000 0.704 93 N CB -0.605 37.870 38.487 -0.021 0.000 0.968 93 N HN -0.047 nan 8.380 nan 0.000 0.547 94 V N 1.094 121.016 119.914 0.013 0.000 2.409 94 V HA 0.224 4.344 4.120 -0.001 0.000 0.291 94 V C 0.473 176.579 176.094 0.019 0.000 1.020 94 V CA -0.623 61.666 62.300 -0.018 0.000 0.848 94 V CB 1.853 33.638 31.823 -0.064 0.000 0.990 94 V HN 0.135 nan 8.190 nan 0.000 0.430 95 Q N 2.226 122.014 119.800 -0.021 0.000 2.318 95 Q HA 0.665 5.004 4.340 -0.001 0.000 0.222 95 Q C -1.041 174.867 176.000 -0.155 0.000 1.003 95 Q CA -0.531 55.269 55.803 -0.004 0.000 0.936 95 Q CB 2.085 30.811 28.738 -0.021 0.000 1.204 95 Q HN 0.558 nan 8.270 nan 0.000 0.524 96 V N 1.698 121.556 119.914 -0.094 0.000 2.577 96 V HA 0.297 4.417 4.120 -0.001 0.000 0.303 96 V C -1.489 174.653 176.094 0.081 0.000 1.042 96 V CA -0.857 61.367 62.300 -0.125 0.000 0.872 96 V CB 1.119 32.823 31.823 -0.198 0.000 0.998 96 V HN 0.558 nan 8.190 nan 0.000 0.423 97 Y N 2.218 122.581 120.300 0.104 0.000 2.335 97 Y HA 0.730 5.280 4.550 -0.001 0.000 0.338 97 Y C 0.791 176.832 175.900 0.234 0.000 0.977 97 Y CA -1.413 56.769 58.100 0.137 0.000 1.114 97 Y CB 1.865 40.470 38.460 0.241 0.000 1.182 97 Y HN 0.716 nan 8.280 nan 0.000 0.463 98 G N 2.150 111.171 108.800 0.368 0.000 2.377 98 G HA2 0.189 4.149 3.960 -0.001 0.000 0.299 98 G HA3 0.189 4.149 3.960 -0.001 0.000 0.299 98 G C -0.654 174.658 174.900 0.686 0.000 1.150 98 G CA -0.494 44.878 45.100 0.454 0.000 0.847 98 G HN 0.513 nan 8.290 nan 0.000 0.501 99 D N 0.371 121.165 120.400 0.657 0.000 2.350 99 D HA 0.258 4.898 4.640 -0.001 0.000 0.249 99 D C -0.375 176.305 176.300 0.634 0.000 1.119 99 D CA 0.104 54.464 54.000 0.599 0.000 0.886 99 D CB 1.702 42.840 40.800 0.564 0.000 1.195 99 D HN -0.013 nan 8.370 nan 0.000 0.437 100 V N 4.291 124.487 119.914 0.470 0.000 2.376 100 V HA 0.194 4.313 4.120 -0.001 0.000 0.287 100 V C 0.016 176.197 176.094 0.145 0.000 1.015 100 V CA -0.784 61.714 62.300 0.330 0.000 0.834 100 V CB 1.749 33.600 31.823 0.047 0.000 1.001 100 V HN 0.316 nan 8.190 nan 0.000 0.428 101 V N 7.141 127.109 119.914 0.090 0.000 2.257 101 V HA 0.355 4.475 4.120 -0.001 0.000 0.269 101 V C 0.533 176.435 176.094 -0.319 0.000 1.040 101 V CA -0.001 62.277 62.300 -0.036 0.000 0.813 101 V CB 1.145 33.023 31.823 0.091 0.000 1.065 101 V HN 0.764 nan 8.190 nan 0.000 0.457 102 L N 2.538 123.596 121.223 -0.274 0.000 2.766 102 L HA 0.224 4.564 4.340 -0.001 0.000 0.242 102 L C 2.041 178.868 176.870 -0.072 0.000 1.136 102 L CA 0.128 54.822 54.840 -0.245 0.000 0.933 102 L CB -0.020 41.909 42.059 -0.216 0.000 1.241 102 L HN 0.613 nan 8.230 nan 0.000 0.522 103 N N 0.458 119.080 118.700 -0.130 0.000 2.120 103 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 103 N C 0.540 176.077 175.510 0.046 0.000 1.024 103 N CA 1.199 54.267 53.050 0.030 0.000 0.852 103 N CB 0.247 38.785 38.487 0.085 0.000 1.003 103 N HN 0.451 nan 8.380 nan 0.000 0.424 104 H N -3.280 115.793 119.070 0.006 0.000 2.966 104 H HA 0.509 5.065 4.556 -0.001 0.000 0.330 104 H C -1.137 174.115 175.328 -0.127 0.000 1.292 104 H CA -1.010 55.039 56.048 0.002 0.000 1.127 104 H CB 0.803 30.604 29.762 0.064 0.000 1.863 104 H HN -0.156 nan 8.280 nan 0.000 0.543 105 K N 0.361 120.760 120.400 -0.002 0.000 2.422 105 K HA 0.740 5.060 4.320 -0.001 0.000 0.251 105 K C -1.251 175.363 176.600 0.024 0.000 0.933 105 K CA -0.857 55.272 56.287 -0.263 0.000 0.798 105 K CB 3.062 34.995 32.500 -0.946 0.000 1.238 105 K HN 0.749 nan 8.250 nan 0.000 0.428 106 A N 0.183 123.019 122.820 0.025 0.000 2.469 106 A HA 0.782 5.101 4.320 -0.001 0.000 0.299 106 A C 0.242 177.916 177.584 0.150 0.000 1.098 106 A CA -0.171 51.780 52.037 -0.143 0.000 0.737 106 A CB 1.383 19.726 19.000 -1.096 0.000 1.312 106 A HN 0.847 nan 8.150 nan 0.000 0.414 107 G N -0.333 108.435 108.800 -0.054 0.000 2.248 107 G HA2 0.249 4.209 3.960 -0.001 0.000 0.263 107 G HA3 0.249 4.209 3.960 -0.001 0.000 0.263 107 G C 0.567 175.333 174.900 -0.224 0.000 1.082 107 G CA 0.345 45.349 45.100 -0.160 0.000 0.863 107 G HN 2.236 nan 8.290 nan 0.000 0.495 108 A N -0.358 122.185 122.820 -0.460 0.000 2.507 108 A HA 0.434 4.753 4.320 -0.001 0.000 0.235 108 A C 1.409 178.843 177.584 -0.249 0.000 1.070 108 A CA 0.898 52.369 52.037 -0.944 0.000 0.768 108 A CB 0.316 18.893 19.000 -0.706 0.000 1.011 108 A HN 0.383 nan 8.150 nan 0.000 0.502 109 D N 0.312 120.570 120.400 -0.237 0.000 2.178 109 D HA 0.183 4.823 4.640 -0.001 0.000 0.202 109 D C 0.769 177.131 176.300 0.102 0.000 0.974 109 D CA 1.965 55.936 54.000 -0.048 0.000 0.841 109 D CB 0.128 40.890 40.800 -0.063 0.000 0.953 109 D HN 0.746 nan 8.370 nan 0.000 0.478 110 A N -0.117 122.732 122.820 0.050 0.000 2.599 110 A HA 0.482 4.801 4.320 -0.001 0.000 0.290 110 A C -0.315 177.057 177.584 -0.353 0.000 1.101 110 A CA -0.617 51.353 52.037 -0.111 0.000 0.674 110 A CB 1.180 20.117 19.000 -0.104 0.000 1.277 110 A HN 0.023 nan 8.150 nan 0.000 0.419 111 T N -1.074 113.062 114.554 -0.696 0.000 2.902 111 T HA 0.751 5.100 4.350 -0.001 0.000 0.280 111 T C -0.313 174.195 174.700 -0.320 0.000 0.992 111 T CA -0.388 61.310 62.100 -0.671 0.000 1.015 111 T CB 1.158 69.492 68.868 -0.889 0.000 1.044 111 T HN 0.622 nan 8.240 nan 0.000 0.520 112 E N 0.291 120.344 120.200 -0.246 0.000 2.340 112 E HA 0.272 4.621 4.350 -0.001 0.000 0.273 112 E C -1.313 175.119 176.600 -0.281 0.000 0.891 112 E CA -1.015 55.287 56.400 -0.163 0.000 0.757 112 E CB 1.593 31.304 29.700 0.019 0.000 1.231 112 E HN 0.642 nan 8.360 nan 0.000 0.439 113 D N 1.879 122.107 120.400 -0.287 0.000 2.371 113 D HA 0.184 4.824 4.640 -0.001 0.000 0.256 113 D C -0.610 175.331 176.300 -0.600 0.000 1.193 113 D CA 0.326 54.107 54.000 -0.364 0.000 0.881 113 D CB 1.189 41.827 40.800 -0.270 0.000 1.143 113 D HN -0.012 nan 8.370 nan 0.000 0.473 114 V N 2.236 121.749 119.914 -0.669 0.000 2.789 114 V HA 0.257 4.376 4.120 -0.001 0.000 0.311 114 V C 0.283 175.965 176.094 -0.687 0.000 1.073 114 V CA -0.841 60.882 62.300 -0.962 0.000 0.921 114 V CB 2.390 33.495 31.823 -1.196 0.000 1.009 114 V HN 0.415 nan 8.190 nan 0.000 0.426 115 T N 4.099 118.269 114.554 -0.639 0.000 2.743 115 T HA 0.727 5.077 4.350 -0.001 0.000 0.293 115 T C 0.115 174.633 174.700 -0.304 0.000 0.945 115 T CA 0.104 61.973 62.100 -0.386 0.000 1.030 115 T CB 1.097 69.800 68.868 -0.275 0.000 0.912 115 T HN 1.045 nan 8.240 nan 0.000 0.483 116 A N 2.976 125.628 122.820 -0.279 0.000 2.530 116 A HA 0.945 5.265 4.320 -0.001 0.000 0.288 116 A C -1.135 176.366 177.584 -0.139 0.000 1.172 116 A CA -0.777 51.191 52.037 -0.114 0.000 0.733 116 A CB 1.777 20.769 19.000 -0.013 0.000 1.320 116 A HN 0.689 nan 8.150 nan 0.000 0.419 117 V N -0.259 119.666 119.914 0.019 0.000 2.925 117 V HA 0.497 4.617 4.120 -0.001 0.000 0.311 117 V C -0.912 175.250 176.094 0.114 0.000 1.104 117 V CA -0.560 61.765 62.300 0.043 0.000 0.954 117 V CB 2.020 33.872 31.823 0.049 0.000 1.022 117 V HN 1.007 nan 8.190 nan 0.000 0.427 118 E N 2.978 123.239 120.200 0.103 0.000 2.331 118 E HA 0.547 4.897 4.350 -0.001 0.000 0.272 118 E C -0.733 175.890 176.600 0.038 0.000 1.036 118 E CA -0.329 56.073 56.400 0.002 0.000 0.864 118 E CB 1.903 31.600 29.700 -0.006 0.000 1.035 118 E HN 0.707 nan 8.360 nan 0.000 0.408 119 V N 0.129 120.058 119.914 0.026 0.000 2.960 119 V HA 0.421 4.540 4.120 -0.001 0.000 0.315 119 V C -0.149 175.961 176.094 0.026 0.000 1.087 119 V CA -1.295 61.057 62.300 0.088 0.000 0.982 119 V CB 1.924 33.892 31.823 0.241 0.000 1.039 119 V HN 0.561 nan 8.190 nan 0.000 0.437 120 N N 4.157 122.878 118.700 0.035 0.000 2.452 120 N HA 0.215 4.954 4.740 -0.001 0.000 0.266 120 N C -1.323 174.171 175.510 -0.026 0.000 1.209 120 N CA -1.410 51.641 53.050 0.001 0.000 0.929 120 N CB 1.614 40.107 38.487 0.011 0.000 1.063 120 N HN 0.619 nan 8.380 nan 0.000 0.472 121 P HA -0.110 nan 4.420 nan 0.000 0.220 121 P C 0.462 177.705 177.300 -0.095 0.000 1.148 121 P CA 1.045 64.104 63.100 -0.069 0.000 0.803 121 P CB 0.243 31.909 31.700 -0.056 0.000 0.782 122 A N -1.356 121.421 122.820 -0.073 0.000 2.218 122 A HA 0.075 4.394 4.320 -0.001 0.000 0.209 122 A C 0.978 178.518 177.584 -0.073 0.000 1.168 122 A CA 0.319 52.306 52.037 -0.082 0.000 0.804 122 A CB -0.536 18.433 19.000 -0.052 0.000 0.834 122 A HN 0.167 nan 8.150 nan 0.000 0.482 123 N N -0.701 117.970 118.700 -0.050 0.000 2.969 123 N HA 0.191 4.930 4.740 -0.001 0.000 0.230 123 N C -0.116 175.404 175.510 0.016 0.000 1.397 123 N CA -0.278 52.763 53.050 -0.016 0.000 0.762 123 N CB 0.468 38.962 38.487 0.012 0.000 1.495 123 N HN -0.011 nan 8.380 nan 0.000 0.583 124 R N 0.469 120.960 120.500 -0.016 0.000 2.328 124 R HA 0.191 4.531 4.340 -0.001 0.000 0.207 124 R C 0.966 177.427 176.300 0.268 0.000 1.056 124 R CA 0.518 56.645 56.100 0.045 0.000 1.016 124 R CB -0.067 30.064 30.300 -0.281 0.000 0.872 124 R HN 0.439 nan 8.270 nan 0.000 0.471 125 N N 0.296 119.120 118.700 0.206 0.000 2.412 125 N HA -0.070 4.670 4.740 -0.001 0.000 0.184 125 N C -0.123 175.492 175.510 0.176 0.000 1.101 125 N CA 0.305 53.505 53.050 0.249 0.000 0.881 125 N CB 0.349 38.952 38.487 0.193 0.000 0.969 125 N HN 0.349 nan 8.380 nan 0.000 0.459 126 Q N 1.580 121.465 119.800 0.141 0.000 2.372 126 Q HA 0.142 4.481 4.340 -0.001 0.000 0.259 126 Q C -0.967 175.094 176.000 0.103 0.000 0.993 126 Q CA -0.408 55.454 55.803 0.100 0.000 0.854 126 Q CB 0.903 29.681 28.738 0.066 0.000 1.231 126 Q HN 0.146 nan 8.270 nan 0.000 0.462 127 E N 2.147 122.403 120.200 0.093 0.000 2.354 127 E HA 0.076 4.426 4.350 -0.001 0.000 0.269 127 E C 0.257 176.897 176.600 0.066 0.000 1.036 127 E CA 0.162 56.613 56.400 0.086 0.000 0.876 127 E CB 1.062 30.807 29.700 0.075 0.000 1.009 127 E HN 0.733 nan 8.360 nan 0.000 0.416 128 T N -2.005 112.587 114.554 0.063 0.000 3.084 128 T HA 0.148 4.497 4.350 -0.001 0.000 0.270 128 T C 0.303 175.041 174.700 0.063 0.000 1.008 128 T CA -0.351 61.779 62.100 0.050 0.000 0.900 128 T CB 0.155 69.041 68.868 0.031 0.000 1.084 128 T HN 0.374 nan 8.240 nan 0.000 0.538 129 S N 0.639 116.394 115.700 0.092 0.000 2.656 129 S HA 0.563 5.032 4.470 -0.001 0.000 0.273 129 S C -1.052 173.630 174.600 0.136 0.000 1.168 129 S CA -1.120 57.156 58.200 0.127 0.000 0.817 129 S CB 1.719 65.052 63.200 0.222 0.000 1.146 129 S HN 0.536 nan 8.310 nan 0.000 0.475 130 E N 0.288 120.579 120.200 0.152 0.000 2.349 130 E HA 0.332 4.681 4.350 -0.001 0.000 0.262 130 E C -0.340 176.391 176.600 0.218 0.000 1.088 130 E CA -0.841 55.641 56.400 0.137 0.000 0.899 130 E CB 0.395 30.154 29.700 0.098 0.000 1.044 130 E HN 0.753 nan 8.360 nan 0.000 0.420 131 E N 1.290 121.572 120.200 0.136 0.000 2.316 131 E HA 0.213 4.563 4.350 -0.001 0.000 0.275 131 E C -0.944 175.753 176.600 0.161 0.000 1.029 131 E CA -0.610 55.844 56.400 0.090 0.000 0.871 131 E CB 0.198 29.909 29.700 0.018 0.000 1.022 131 E HN 0.582 nan 8.360 nan 0.000 0.418 132 Y N -0.768 119.521 120.300 -0.018 0.000 2.615 132 Y HA 0.265 4.815 4.550 -0.001 0.000 0.341 132 Y C -0.902 174.928 175.900 -0.118 0.000 1.089 132 Y CA -1.639 56.427 58.100 -0.057 0.000 1.049 132 Y CB 0.826 39.263 38.460 -0.038 0.000 1.296 132 Y HN 0.589 nan 8.280 nan 0.000 0.470 133 Q N 2.621 122.427 119.800 0.011 0.000 2.304 133 Q HA 0.588 4.928 4.340 -0.001 0.000 0.260 133 Q C -0.801 175.099 176.000 -0.166 0.000 0.965 133 Q CA -0.499 55.213 55.803 -0.152 0.000 0.898 133 Q CB 1.481 30.140 28.738 -0.131 0.000 1.196 133 Q HN 0.756 nan 8.270 nan 0.000 0.402 134 I N -1.821 118.544 120.570 -0.342 0.000 3.145 134 I HA 0.527 4.697 4.170 -0.001 0.000 0.313 134 I C -1.235 174.662 176.117 -0.366 0.000 1.122 134 I CA -1.357 59.715 61.300 -0.380 0.000 0.987 134 I CB 2.302 39.898 38.000 -0.673 0.000 1.236 134 I HN 0.482 nan 8.210 nan 0.000 0.453 135 K N 2.528 122.733 120.400 -0.325 0.000 2.414 135 K HA 0.771 5.090 4.320 -0.001 0.000 0.251 135 K C -0.955 175.465 176.600 -0.300 0.000 1.037 135 K CA -0.609 55.489 56.287 -0.316 0.000 0.980 135 K CB 1.540 33.872 32.500 -0.279 0.000 1.280 135 K HN 0.812 nan 8.250 nan 0.000 0.451 136 A N 2.325 124.982 122.820 -0.272 0.000 2.312 136 A HA 0.371 4.691 4.320 -0.001 0.000 0.326 136 A C -1.110 176.425 177.584 -0.083 0.000 1.172 136 A CA -0.684 51.315 52.037 -0.063 0.000 0.821 136 A CB 0.253 19.291 19.000 0.063 0.000 1.166 136 A HN 0.741 nan 8.150 nan 0.000 0.493 137 W N 2.190 123.561 121.300 0.119 0.000 2.290 137 W HA 0.342 5.002 4.660 -0.001 0.000 0.408 137 W C 0.921 177.455 176.519 0.024 0.000 0.966 137 W CA 0.548 57.911 57.345 0.031 0.000 1.579 137 W CB 0.396 29.867 29.460 0.017 0.000 1.662 137 W HN 0.785 nan 8.180 nan 0.000 0.341 138 T N -3.395 111.274 114.554 0.193 0.000 3.043 138 T HA 0.012 4.361 4.350 -0.001 0.000 0.272 138 T C 0.002 174.984 174.700 0.470 0.000 0.990 138 T CA -0.332 61.993 62.100 0.375 0.000 0.897 138 T CB 0.131 69.298 68.868 0.498 0.000 1.111 138 T HN 0.080 nan 8.240 nan 0.000 0.529 139 D N 1.260 121.736 120.400 0.126 0.000 2.411 139 D HA 0.288 4.928 4.640 -0.001 0.000 0.225 139 D C -1.377 174.832 176.300 -0.152 0.000 1.156 139 D CA -0.647 53.381 54.000 0.046 0.000 0.874 139 D CB 0.047 40.846 40.800 -0.000 0.000 1.034 139 D HN 0.204 nan 8.370 nan 0.000 0.502 140 F N 3.090 122.976 119.950 -0.106 0.000 2.347 140 F HA 0.395 4.922 4.527 -0.001 0.000 0.366 140 F C 1.654 177.007 175.800 -0.744 0.000 1.107 140 F CA -0.704 57.061 58.000 -0.393 0.000 1.058 140 F CB 1.478 40.198 39.000 -0.468 0.000 1.236 140 F HN 0.216 nan 8.300 nan 0.000 0.456 141 R N 1.823 122.010 120.500 -0.521 0.000 2.335 141 R HA 0.186 4.526 4.340 -0.001 0.000 0.210 141 R C -0.535 175.612 176.300 -0.254 0.000 0.892 141 R CA -0.193 55.685 56.100 -0.370 0.000 1.048 141 R CB 0.205 30.429 30.300 -0.128 0.000 1.067 141 R HN 0.547 nan 8.270 nan 0.000 0.524 142 F N 1.134 121.194 119.950 0.183 0.000 2.797 142 F HA -0.144 4.383 4.527 -0.001 0.000 0.273 142 F C -1.505 174.340 175.800 0.077 0.000 1.020 142 F CA -0.230 57.861 58.000 0.151 0.000 0.961 142 F CB -1.279 37.722 39.000 0.001 0.000 1.020 142 F HN 0.115 nan 8.300 nan 0.000 0.840 143 P HA -0.144 nan 4.420 nan 0.000 0.219 143 P C 1.679 179.037 177.300 0.098 0.000 1.146 143 P CA 2.055 65.220 63.100 0.109 0.000 0.808 143 P CB 0.119 31.867 31.700 0.080 0.000 0.779 144 G N 0.053 108.937 108.800 0.140 0.000 2.426 144 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.214 144 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.214 144 G C 1.863 176.757 174.900 -0.010 0.000 1.156 144 G CA 0.203 45.384 45.100 0.135 0.000 0.802 144 G HN 0.251 nan 8.290 nan 0.000 0.534 145 R N -0.025 120.328 120.500 -0.245 0.000 2.161 145 R HA 0.283 4.622 4.340 -0.001 0.000 0.213 145 R C 1.760 177.781 176.300 -0.466 0.000 1.055 145 R CA 1.223 56.780 56.100 -0.904 0.000 0.996 145 R CB -0.279 29.411 30.300 -1.017 0.000 0.901 145 R HN 0.387 nan 8.270 nan 0.000 0.456 146 G N 0.816 109.514 108.800 -0.170 0.000 2.556 146 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.283 146 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.283 146 G C 0.059 174.886 174.900 -0.121 0.000 1.177 146 G CA 0.289 45.332 45.100 -0.095 0.000 0.978 146 G HN 0.445 nan 8.290 nan 0.000 0.554 147 N N 1.459 120.078 118.700 -0.134 0.000 2.235 147 N HA 0.170 4.910 4.740 -0.001 0.000 0.209 147 N C 0.424 175.797 175.510 -0.229 0.000 1.122 147 N CA 0.785 53.749 53.050 -0.144 0.000 0.845 147 N CB 0.336 38.773 38.487 -0.083 0.000 1.004 147 N HN 0.567 nan 8.380 nan 0.000 0.499 148 T N 1.464 115.822 114.554 -0.328 0.000 2.871 148 T HA -0.034 4.315 4.350 -0.001 0.000 0.296 148 T C 0.447 174.837 174.700 -0.517 0.000 0.998 148 T CA 0.375 62.189 62.100 -0.476 0.000 1.162 148 T CB 0.309 68.821 68.868 -0.593 0.000 0.947 148 T HN 0.284 nan 8.240 nan 0.000 0.536 149 Y N 0.146 120.350 120.300 -0.160 0.000 3.299 149 Y HA -0.272 4.278 4.550 -0.001 0.000 0.448 149 Y C 0.962 176.511 175.900 -0.585 0.000 1.224 149 Y CA 1.223 59.126 58.100 -0.328 0.000 2.431 149 Y CB -1.778 36.358 38.460 -0.539 0.000 0.866 149 Y HN 0.766 nan 8.280 nan 0.000 0.499 150 S N 0.133 115.518 115.700 -0.525 0.000 2.563 150 S HA 0.512 4.982 4.470 -0.001 0.000 0.279 150 S C -0.478 173.957 174.600 -0.275 0.000 1.155 150 S CA -0.140 57.759 58.200 -0.502 0.000 0.928 150 S CB 1.119 63.692 63.200 -1.044 0.000 1.107 150 S HN 0.278 nan 8.310 nan 0.000 0.462 151 D N 2.561 122.898 120.400 -0.104 0.000 2.342 151 D HA 0.160 4.800 4.640 -0.001 0.000 0.221 151 D C 0.090 176.414 176.300 0.041 0.000 1.101 151 D CA -0.274 53.708 54.000 -0.030 0.000 0.837 151 D CB -0.193 40.597 40.800 -0.017 0.000 0.938 151 D HN 0.320 nan 8.370 nan 0.000 0.508 152 F N 2.170 122.060 119.950 -0.100 0.000 2.504 152 F HA 0.267 4.794 4.527 -0.001 0.000 0.369 152 F C 0.154 175.951 175.800 -0.004 0.000 1.082 152 F CA -0.269 57.660 58.000 -0.120 0.000 1.216 152 F CB 0.560 39.430 39.000 -0.217 0.000 1.108 152 F HN -0.317 nan 8.300 nan 0.000 0.554 153 K N 5.851 125.839 120.400 -0.686 0.000 2.259 153 K HA 0.234 4.554 4.320 -0.001 0.000 0.252 153 K C -1.431 174.645 176.600 -0.874 0.000 0.936 153 K CA -0.510 55.507 56.287 -0.450 0.000 0.810 153 K CB 1.415 33.741 32.500 -0.289 0.000 1.143 153 K HN 0.585 nan 8.250 nan 0.000 0.427 154 W N 1.900 122.880 121.300 -0.533 0.000 2.449 154 W HA 0.345 5.005 4.660 -0.001 0.000 0.331 154 W C 0.789 177.035 176.519 -0.455 0.000 1.119 154 W CA -0.063 57.088 57.345 -0.324 0.000 1.240 154 W CB 0.734 30.178 29.460 -0.026 0.000 1.251 154 W HN 0.388 nan 8.180 nan 0.000 0.576 155 H N 1.595 120.731 119.070 0.111 0.000 2.949 155 H HA 0.046 4.602 4.556 -0.001 0.000 0.356 155 H C 1.107 176.298 175.328 -0.229 0.000 1.212 155 H CA -0.944 54.922 56.048 -0.302 0.000 1.136 155 H CB 0.832 29.940 29.762 -1.090 0.000 1.869 155 H HN 0.762 nan 8.280 nan 0.000 0.556 156 W N 1.803 123.123 121.300 0.034 0.000 2.325 156 W HA -0.244 4.416 4.660 -0.001 0.000 0.299 156 W C 0.894 177.572 176.519 0.266 0.000 1.215 156 W CA 1.402 58.887 57.345 0.233 0.000 1.244 156 W CB -1.283 28.106 29.460 -0.118 0.000 1.140 156 W HN 0.626 nan 8.180 nan 0.000 0.523 157 Y N 0.061 119.723 120.300 -1.064 0.000 2.632 157 Y HA 0.101 4.651 4.550 -0.001 0.000 0.301 157 Y C 1.556 177.213 175.900 -0.404 0.000 1.172 157 Y CA 1.173 58.670 58.100 -1.006 0.000 1.328 157 Y CB -1.937 35.680 38.460 -1.405 0.000 1.016 157 Y HN 0.130 nan 8.280 nan 0.000 0.529 158 H N -1.243 117.670 119.070 -0.262 0.000 2.551 158 H HA 0.275 4.831 4.556 -0.001 0.000 0.271 158 H C -0.762 174.322 175.328 -0.407 0.000 0.984 158 H CA -0.409 55.378 56.048 -0.434 0.000 1.164 158 H CB 0.199 29.562 29.762 -0.665 0.000 1.437 158 H HN 0.186 nan 8.280 nan 0.000 0.550 159 F N -0.543 119.614 119.950 0.346 0.000 2.579 159 F HA 0.209 4.735 4.527 -0.001 0.000 0.324 159 F C 0.738 176.679 175.800 0.235 0.000 1.058 159 F CA -1.100 57.085 58.000 0.310 0.000 0.944 159 F CB 1.556 40.804 39.000 0.413 0.000 1.245 159 F HN -0.101 nan 8.300 nan 0.000 0.477 160 D N 0.338 120.905 120.400 0.280 0.000 2.327 160 D HA 0.301 4.941 4.640 -0.001 0.000 0.205 160 D C 0.742 176.783 176.300 -0.431 0.000 0.989 160 D CA 0.784 54.805 54.000 0.035 0.000 0.873 160 D CB 0.856 41.770 40.800 0.190 0.000 0.955 160 D HN 0.686 nan 8.370 nan 0.000 0.515 161 G N -0.667 107.802 108.800 -0.552 0.000 2.342 161 G HA2 0.561 4.520 3.960 -0.001 0.000 0.297 161 G HA3 0.561 4.520 3.960 -0.001 0.000 0.297 161 G C -1.802 172.917 174.900 -0.302 0.000 1.313 161 G CA 0.016 44.561 45.100 -0.924 0.000 0.830 161 G HN 0.226 nan 8.290 nan 0.000 0.506 162 A N -0.975 121.825 122.820 -0.033 0.000 2.568 162 A HA 0.796 5.115 4.320 -0.001 0.000 0.291 162 A C -0.722 177.027 177.584 0.274 0.000 1.159 162 A CA 0.538 52.763 52.037 0.313 0.000 0.679 162 A CB 1.605 20.873 19.000 0.446 0.000 1.285 162 A HN 1.225 nan 8.150 nan 0.000 0.428 163 D N -0.853 119.793 120.400 0.411 0.000 2.501 163 D HA 0.122 4.761 4.640 -0.001 0.000 0.224 163 D C -0.329 176.322 176.300 0.586 0.000 1.202 163 D CA 0.105 54.308 54.000 0.338 0.000 0.829 163 D CB 0.429 41.392 40.800 0.271 0.000 1.023 163 D HN 0.493 nan 8.370 nan 0.000 0.499 164 W N 1.602 123.185 121.300 0.472 0.000 3.259 164 W HA 0.363 5.023 4.660 -0.001 0.000 0.331 164 W C -2.165 174.545 176.519 0.319 0.000 1.144 164 W CA -0.672 56.927 57.345 0.423 0.000 1.227 164 W CB 2.100 31.753 29.460 0.321 0.000 1.371 164 W HN -0.201 nan 8.180 nan 0.000 0.491 165 D N 3.388 123.564 120.400 -0.374 0.000 2.414 165 D HA 0.137 4.776 4.640 -0.001 0.000 0.232 165 D C 0.676 176.658 176.300 -0.530 0.000 1.070 165 D CA 0.049 53.787 54.000 -0.437 0.000 0.839 165 D CB 1.685 42.216 40.800 -0.449 0.000 1.079 165 D HN 0.373 nan 8.370 nan 0.000 0.521 166 E N 2.063 122.192 120.200 -0.117 0.000 2.204 166 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 166 E C 1.623 178.226 176.600 0.005 0.000 0.989 166 E CA 1.496 57.988 56.400 0.153 0.000 0.824 166 E CB 0.051 29.871 29.700 0.199 0.000 0.756 166 E HN 0.475 nan 8.360 nan 0.000 0.477 167 S N -0.139 115.501 115.700 -0.101 0.000 2.368 167 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 167 S C 1.890 176.446 174.600 -0.073 0.000 1.029 167 S CA 0.927 59.078 58.200 -0.082 0.000 0.988 167 S CB -0.199 62.938 63.200 -0.104 0.000 0.838 167 S HN 0.245 nan 8.310 nan 0.000 0.462 168 R N 0.806 121.236 120.500 -0.118 0.000 2.334 168 R HA 0.309 4.649 4.340 -0.001 0.000 0.212 168 R C -0.262 175.942 176.300 -0.159 0.000 0.897 168 R CA -0.032 56.005 56.100 -0.105 0.000 1.056 168 R CB 0.010 30.262 30.300 -0.080 0.000 1.046 168 R HN 0.313 nan 8.270 nan 0.000 0.513 169 K N 1.443 121.667 120.400 -0.294 0.000 3.393 169 K HA -0.156 4.163 4.320 -0.001 0.000 0.272 169 K C -0.599 175.575 176.600 -0.709 0.000 1.004 169 K CA 0.708 56.720 56.287 -0.459 0.000 0.764 169 K CB -1.754 30.783 32.500 0.062 0.000 1.373 169 K HN 0.419 nan 8.250 nan 0.000 0.458 170 I N -3.595 116.434 120.570 -0.901 0.000 2.730 170 I HA 0.535 4.705 4.170 -0.001 0.000 0.298 170 I C -0.255 175.657 176.117 -0.342 0.000 1.089 170 I CA -0.899 60.137 61.300 -0.441 0.000 1.041 170 I CB 2.367 40.304 38.000 -0.105 0.000 1.235 170 I HN -0.018 nan 8.210 nan 0.000 0.423 171 S N 4.219 119.927 115.700 0.014 0.000 2.437 171 S HA 0.720 5.190 4.470 -0.001 0.000 0.305 171 S C -0.519 174.070 174.600 -0.018 0.000 1.109 171 S CA -0.544 57.778 58.200 0.202 0.000 1.099 171 S CB 0.474 63.884 63.200 0.349 0.000 1.004 171 S HN 0.696 nan 8.310 nan 0.000 0.475 172 R N 2.626 122.996 120.500 -0.218 0.000 2.747 172 R HA 0.380 4.720 4.340 -0.001 0.000 0.272 172 R C -1.692 174.254 176.300 -0.590 0.000 1.032 172 R CA -0.771 55.014 56.100 -0.526 0.000 0.896 172 R CB 0.454 30.156 30.300 -0.997 0.000 1.253 172 R HN 0.567 nan 8.270 nan 0.000 0.461 173 I N 2.069 122.339 120.570 -0.500 0.000 2.287 173 I HA 0.249 4.419 4.170 -0.001 0.000 0.290 173 I C -0.433 175.463 176.117 -0.368 0.000 1.069 173 I CA 0.120 61.149 61.300 -0.453 0.000 1.237 173 I CB -0.198 37.617 38.000 -0.309 0.000 1.418 173 I HN 0.234 nan 8.210 nan 0.000 0.481 174 F N 5.673 125.555 119.950 -0.113 0.000 2.411 174 F HA 0.405 4.932 4.527 -0.001 0.000 0.350 174 F C 0.775 176.555 175.800 -0.033 0.000 1.114 174 F CA -0.606 57.381 58.000 -0.022 0.000 1.135 174 F CB 0.795 39.827 39.000 0.054 0.000 1.120 174 F HN 0.291 nan 8.300 nan 0.000 0.495 175 K N 4.210 124.704 120.400 0.156 0.000 2.213 175 K HA 0.420 4.740 4.320 -0.001 0.000 0.270 175 K C -1.076 175.575 176.600 0.084 0.000 1.002 175 K CA -0.595 55.605 56.287 -0.145 0.000 0.868 175 K CB 0.627 32.951 32.500 -0.293 0.000 1.093 175 K HN 0.265 nan 8.250 nan 0.000 0.454 176 F N 2.755 122.669 119.950 -0.060 0.000 2.418 176 F HA 0.310 4.837 4.527 -0.001 0.000 0.341 176 F C 1.150 176.957 175.800 0.012 0.000 1.120 176 F CA -0.681 57.335 58.000 0.026 0.000 1.232 176 F CB 0.450 39.593 39.000 0.240 0.000 1.175 176 F HN 0.330 nan 8.300 nan 0.000 0.569 177 R N 0.931 121.543 120.500 0.187 0.000 2.457 177 R HA 0.771 5.111 4.340 -0.001 0.000 0.284 177 R C 0.199 176.634 176.300 0.224 0.000 1.024 177 R CA -0.619 55.547 56.100 0.111 0.000 1.025 177 R CB 1.162 31.466 30.300 0.006 0.000 1.063 177 R HN 0.877 nan 8.270 nan 0.000 0.493 178 G N 0.759 109.678 108.800 0.198 0.000 2.347 178 G HA2 0.013 3.973 3.960 -0.001 0.000 0.303 178 G HA3 0.013 3.973 3.960 -0.001 0.000 0.303 178 G C -1.484 173.504 174.900 0.146 0.000 1.481 178 G CA -0.944 44.312 45.100 0.261 0.000 0.914 178 G HN 0.386 nan 8.290 nan 0.000 0.638 179 E N 0.072 120.334 120.200 0.104 0.000 2.493 179 E HA 0.431 4.781 4.350 -0.001 0.000 0.255 179 E C 1.458 178.079 176.600 0.034 0.000 0.999 179 E CA 1.896 58.323 56.400 0.044 0.000 0.934 179 E CB 0.149 29.853 29.700 0.007 0.000 0.940 179 E HN 2.284 nan 8.360 nan 0.000 0.473 180 G N 4.260 113.078 108.800 0.030 0.000 2.168 180 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.263 180 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.263 180 G C -0.018 174.913 174.900 0.051 0.000 0.977 180 G CA 0.386 45.503 45.100 0.029 0.000 0.659 180 G HN 0.454 nan 8.290 nan 0.000 0.533 181 K N 0.687 121.127 120.400 0.067 0.000 2.339 181 K HA 0.701 5.021 4.320 -0.001 0.000 0.286 181 K C 0.316 176.916 176.600 -0.001 0.000 1.050 181 K CA 0.749 57.076 56.287 0.068 0.000 0.956 181 K CB 1.385 33.963 32.500 0.130 0.000 0.990 181 K HN 1.226 nan 8.250 nan 0.000 0.475 182 A N 3.489 126.291 122.820 -0.030 0.000 2.590 182 A HA 0.309 4.628 4.320 -0.001 0.000 0.294 182 A C -1.760 175.831 177.584 0.011 0.000 1.046 182 A CA -1.004 50.989 52.037 -0.072 0.000 0.684 182 A CB 0.264 19.289 19.000 0.043 0.000 1.279 182 A HN 0.677 nan 8.150 nan 0.000 0.415 183 W N 1.710 123.113 121.300 0.171 0.000 2.231 183 W HA 0.237 4.896 4.660 -0.001 0.000 0.341 183 W C -0.051 176.594 176.519 0.209 0.000 1.298 183 W CA 0.203 57.662 57.345 0.189 0.000 1.266 183 W CB 0.452 30.030 29.460 0.197 0.000 1.172 183 W HN 0.563 nan 8.180 nan 0.000 0.568 184 D N 2.312 122.998 120.400 0.477 0.000 2.455 184 D HA -0.089 4.551 4.640 -0.001 0.000 0.241 184 D C -0.189 176.296 176.300 0.307 0.000 1.138 184 D CA 0.243 54.446 54.000 0.339 0.000 0.877 184 D CB 0.526 41.501 40.800 0.291 0.000 1.187 184 D HN 0.331 nan 8.370 nan 0.000 0.451 185 W N 1.543 122.914 121.300 0.119 0.000 2.449 185 W HA 0.282 4.942 4.660 -0.001 0.000 0.331 185 W C -0.006 176.484 176.519 -0.049 0.000 1.119 185 W CA -0.682 56.694 57.345 0.051 0.000 1.240 185 W CB 0.894 30.391 29.460 0.061 0.000 1.251 185 W HN 0.473 nan 8.180 nan 0.000 0.576 186 E N 2.592 121.804 120.200 -1.647 0.000 2.300 186 E HA -0.149 4.200 4.350 -0.001 0.000 0.238 186 E C -1.569 174.085 176.600 -1.578 0.000 1.186 186 E CA 0.681 56.220 56.400 -1.436 0.000 0.717 186 E CB -1.361 27.941 29.700 -0.664 0.000 1.212 186 E HN 0.444 nan 8.360 nan 0.000 0.415 187 V N -1.748 117.377 119.914 -1.315 0.000 3.165 187 V HA 0.810 4.929 4.120 -0.001 0.000 0.309 187 V C 0.532 176.372 176.094 -0.425 0.000 1.267 187 V CA -0.563 61.239 62.300 -0.830 0.000 1.067 187 V CB 1.751 33.393 31.823 -0.301 0.000 1.082 187 V HN 0.356 nan 8.190 nan 0.000 0.451 188 S N 0.725 116.405 115.700 -0.032 0.000 2.558 188 S HA 0.120 4.590 4.470 -0.001 0.000 0.288 188 S C 1.261 175.879 174.600 0.031 0.000 1.318 188 S CA 0.308 58.566 58.200 0.097 0.000 1.056 188 S CB 0.645 63.888 63.200 0.071 0.000 0.853 188 S HN 1.956 nan 8.310 nan 0.000 0.505 189 S N 2.619 118.353 115.700 0.056 0.000 2.593 189 S HA 0.163 4.633 4.470 -0.001 0.000 0.217 189 S C 0.201 174.838 174.600 0.062 0.000 0.966 189 S CA -0.350 57.889 58.200 0.065 0.000 0.914 189 S CB -0.369 62.898 63.200 0.113 0.000 0.776 189 S HN 0.830 nan 8.310 nan 0.000 0.523 190 E N 2.544 122.785 120.200 0.068 0.000 2.413 190 E HA 0.120 4.470 4.350 -0.001 0.000 0.263 190 E C -0.047 176.445 176.600 -0.179 0.000 1.015 190 E CA -0.157 56.234 56.400 -0.015 0.000 0.916 190 E CB 0.099 29.837 29.700 0.063 0.000 0.947 190 E HN 0.284 nan 8.360 nan 0.000 0.440 191 N N 1.936 120.518 118.700 -0.197 0.000 2.725 191 N HA -0.269 4.471 4.740 -0.001 0.000 0.249 191 N C 0.759 176.198 175.510 -0.119 0.000 1.103 191 N CA 0.975 53.890 53.050 -0.225 0.000 0.707 191 N CB -1.460 36.754 38.487 -0.457 0.000 1.043 191 N HN 0.945 nan 8.380 nan 0.000 0.553 192 G N 0.280 109.061 108.800 -0.032 0.000 3.444 192 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.222 192 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.222 192 G C -0.095 174.859 174.900 0.090 0.000 1.358 192 G CA 0.736 45.864 45.100 0.046 0.000 0.880 192 G HN 0.768 nan 8.290 nan 0.000 0.555 193 N N -1.044 117.666 118.700 0.017 0.000 2.542 193 N HA 0.313 5.052 4.740 -0.001 0.000 0.288 193 N C -1.122 174.360 175.510 -0.047 0.000 1.115 193 N CA -0.490 52.578 53.050 0.030 0.000 0.924 193 N CB 0.911 39.460 38.487 0.104 0.000 1.526 193 N HN 0.103 nan 8.380 nan 0.000 0.515 194 Y N 2.408 122.652 120.300 -0.093 0.000 2.645 194 Y HA 0.153 4.702 4.550 -0.001 0.000 0.307 194 Y C 1.433 177.339 175.900 0.010 0.000 1.151 194 Y CA -0.593 57.481 58.100 -0.043 0.000 1.291 194 Y CB -0.236 38.227 38.460 0.004 0.000 1.135 194 Y HN 0.635 nan 8.280 nan 0.000 0.523 195 D N -0.253 120.189 120.400 0.071 0.000 2.092 195 D HA -0.238 4.401 4.640 -0.001 0.000 0.193 195 D C 0.225 176.537 176.300 0.020 0.000 0.994 195 D CA 1.094 55.144 54.000 0.083 0.000 0.828 195 D CB -0.270 40.630 40.800 0.167 0.000 0.963 195 D HN 0.240 nan 8.370 nan 0.000 0.450 196 Y N 0.090 120.197 120.300 -0.322 0.000 2.377 196 Y HA 0.296 4.846 4.550 -0.001 0.000 0.330 196 Y C 0.655 176.500 175.900 -0.090 0.000 1.108 196 Y CA -0.127 57.825 58.100 -0.247 0.000 1.308 196 Y CB 0.965 39.110 38.460 -0.525 0.000 1.216 196 Y HN 0.026 nan 8.280 nan 0.000 0.518 197 L N 5.564 126.158 121.223 -1.047 0.000 2.691 197 L HA 0.459 4.798 4.340 -0.001 0.000 0.185 197 L C -0.634 175.751 176.870 -0.807 0.000 1.081 197 L CA 0.705 55.090 54.840 -0.760 0.000 0.865 197 L CB 0.346 41.871 42.059 -0.891 0.000 1.370 197 L HN 0.732 nan 8.230 nan 0.000 0.488 198 M N -4.240 114.755 119.600 -1.008 0.000 2.833 198 M HA 0.409 4.889 4.480 -0.001 0.000 0.270 198 M C -0.533 175.493 176.300 -0.457 0.000 1.209 198 M CA -0.810 54.071 55.300 -0.699 0.000 0.826 198 M CB 1.394 33.522 32.600 -0.786 0.000 1.657 198 M HN 0.093 nan 8.290 nan 0.000 0.492 199 Y N -0.609 119.640 120.300 -0.086 0.000 2.849 199 Y HA -0.198 4.352 4.550 -0.001 0.000 0.459 199 Y C 0.628 176.631 175.900 0.170 0.000 1.175 199 Y CA 1.090 59.213 58.100 0.039 0.000 2.500 199 Y CB -1.848 36.587 38.460 -0.041 0.000 1.208 199 Y HN 1.112 nan 8.280 nan 0.000 0.638 200 A N 1.231 124.233 122.820 0.303 0.000 2.279 200 A HA 0.463 4.783 4.320 -0.001 0.000 0.306 200 A C -0.717 176.983 177.584 0.194 0.000 1.300 200 A CA 0.079 52.145 52.037 0.049 0.000 0.925 200 A CB 0.105 18.772 19.000 -0.555 0.000 1.152 200 A HN 0.448 nan 8.150 nan 0.000 0.544 201 D N 2.643 123.257 120.400 0.357 0.000 2.343 201 D HA 0.318 4.957 4.640 -0.001 0.000 0.255 201 D C 0.088 176.698 176.300 0.518 0.000 1.187 201 D CA 0.189 54.429 54.000 0.401 0.000 0.875 201 D CB 0.778 41.870 40.800 0.487 0.000 1.136 201 D HN 0.264 nan 8.370 nan 0.000 0.469 202 V N 4.065 124.177 119.914 0.330 0.000 2.655 202 V HA 0.009 4.128 4.120 -0.001 0.000 0.300 202 V C 0.535 176.542 176.094 -0.145 0.000 1.044 202 V CA -0.038 62.275 62.300 0.021 0.000 1.095 202 V CB 1.150 32.759 31.823 -0.358 0.000 0.952 202 V HN 0.591 nan 8.190 nan 0.000 0.485 203 D N 3.696 123.999 120.400 -0.162 0.000 2.441 203 D HA 0.146 4.786 4.640 -0.001 0.000 0.221 203 D C 0.144 176.299 176.300 -0.242 0.000 1.156 203 D CA -0.226 53.739 54.000 -0.059 0.000 0.896 203 D CB 0.377 41.236 40.800 0.098 0.000 1.028 203 D HN 0.487 nan 8.370 nan 0.000 0.509 204 Y N 1.586 121.894 120.300 0.012 0.000 2.477 204 Y HA 0.071 4.620 4.550 -0.001 0.000 0.303 204 Y C 1.368 177.268 175.900 -0.000 0.000 1.202 204 Y CA -0.001 58.023 58.100 -0.127 0.000 1.282 204 Y CB 0.319 38.605 38.460 -0.290 0.000 1.071 204 Y HN 0.382 nan 8.280 nan 0.000 0.510 205 D N -1.961 118.526 120.400 0.145 0.000 2.346 205 D HA -0.074 4.565 4.640 -0.001 0.000 0.206 205 D C 0.477 176.837 176.300 0.099 0.000 1.001 205 D CA 0.476 54.557 54.000 0.136 0.000 0.871 205 D CB -0.009 40.867 40.800 0.127 0.000 0.943 205 D HN 0.232 nan 8.370 nan 0.000 0.518 206 H N 2.712 121.794 119.070 0.020 0.000 2.878 206 H HA 0.050 4.605 4.556 -0.001 0.000 0.290 206 H C -1.420 173.913 175.328 0.009 0.000 1.065 206 H CA -1.408 54.650 56.048 0.017 0.000 1.477 206 H CB 1.695 31.473 29.762 0.027 0.000 1.484 206 H HN -0.072 nan 8.280 nan 0.000 0.504 207 P HA -0.176 nan 4.420 nan 0.000 0.216 207 P C 0.751 178.145 177.300 0.156 0.000 1.150 207 P CA 1.101 64.257 63.100 0.093 0.000 0.843 207 P CB 0.641 32.346 31.700 0.008 0.000 0.787 208 D N -0.334 120.261 120.400 0.326 0.000 2.144 208 D HA -0.076 4.564 4.640 -0.001 0.000 0.200 208 D C 2.196 178.368 176.300 -0.214 0.000 0.978 208 D CA 0.735 54.810 54.000 0.125 0.000 0.833 208 D CB -0.758 40.214 40.800 0.286 0.000 0.961 208 D HN 0.034 nan 8.370 nan 0.000 0.470 209 V N 0.909 120.698 119.914 -0.209 0.000 2.295 209 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 209 V C 2.692 178.669 176.094 -0.196 0.000 1.049 209 V CA 1.023 63.032 62.300 -0.484 0.000 1.024 209 V CB -0.411 31.155 31.823 -0.428 0.000 0.648 209 V HN 0.045 nan 8.190 nan 0.000 0.447 210 V N 0.303 120.222 119.914 0.009 0.000 2.287 210 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 210 V C 2.700 178.952 176.094 0.263 0.000 1.053 210 V CA 2.230 64.665 62.300 0.224 0.000 1.027 210 V CB -1.167 30.820 31.823 0.273 0.000 0.646 210 V HN 0.570 nan 8.190 nan 0.000 0.447 211 A N -0.081 122.805 122.820 0.110 0.000 1.902 211 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 211 A C 2.200 179.805 177.584 0.034 0.000 1.181 211 A CA 2.006 54.092 52.037 0.081 0.000 0.623 211 A CB -0.530 18.491 19.000 0.035 0.000 0.818 211 A HN 0.562 nan 8.150 nan 0.000 0.443 212 E N -0.060 120.046 120.200 -0.155 0.000 2.110 212 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 212 E C 1.890 178.521 176.600 0.052 0.000 0.988 212 E CA 2.009 58.261 56.400 -0.246 0.000 0.804 212 E CB -0.645 28.470 29.700 -0.976 0.000 0.745 212 E HN 0.496 nan 8.360 nan 0.000 0.458 213 T N 0.358 115.013 114.554 0.168 0.000 2.904 213 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 213 T C 1.598 176.729 174.700 0.718 0.000 1.059 213 T CA 1.249 63.635 62.100 0.475 0.000 1.137 213 T CB -0.092 69.115 68.868 0.565 0.000 0.879 213 T HN 0.181 nan 8.240 nan 0.000 0.467 214 K N 1.051 121.769 120.400 0.529 0.000 2.057 214 K HA -0.008 4.311 4.320 -0.001 0.000 0.206 214 K C 2.376 179.079 176.600 0.171 0.000 1.050 214 K CA 0.904 57.363 56.287 0.286 0.000 0.935 214 K CB -0.065 32.528 32.500 0.155 0.000 0.715 214 K HN 0.209 nan 8.250 nan 0.000 0.439 215 K N 0.306 120.834 120.400 0.212 0.000 2.057 215 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 215 K C 1.975 178.759 176.600 0.307 0.000 1.049 215 K CA 1.569 57.981 56.287 0.208 0.000 0.931 215 K CB -0.193 32.422 32.500 0.192 0.000 0.714 215 K HN 0.253 nan 8.250 nan 0.000 0.440 216 W N 1.103 122.538 121.300 0.226 0.000 2.358 216 W HA -0.047 4.612 4.660 -0.001 0.000 0.303 216 W C 1.769 178.454 176.519 0.277 0.000 1.208 216 W CA 2.063 59.484 57.345 0.127 0.000 1.274 216 W CB -0.772 28.581 29.460 -0.178 0.000 1.138 216 W HN 0.161 nan 8.180 nan 0.000 0.515 217 G N 1.025 109.863 108.800 0.063 0.000 2.440 217 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 217 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 217 G C 1.526 176.271 174.900 -0.258 0.000 1.154 217 G CA 1.568 46.520 45.100 -0.248 0.000 0.767 217 G HN 0.383 nan 8.290 nan 0.000 0.552 218 I N -1.134 119.348 120.570 -0.147 0.000 2.252 218 I HA -0.100 4.070 4.170 -0.001 0.000 0.245 218 I C 2.504 178.609 176.117 -0.021 0.000 1.102 218 I CA 1.116 62.369 61.300 -0.079 0.000 1.385 218 I CB -0.252 37.730 38.000 -0.031 0.000 1.064 218 I HN 0.401 nan 8.210 nan 0.000 0.414 219 W N 1.064 122.285 121.300 -0.131 0.000 2.355 219 W HA -0.322 4.337 4.660 -0.001 0.000 0.309 219 W C 2.623 179.057 176.519 -0.142 0.000 1.206 219 W CA 1.599 58.895 57.345 -0.082 0.000 1.284 219 W CB -0.587 28.910 29.460 0.061 0.000 1.145 219 W HN 0.166 nan 8.180 nan 0.000 0.502 220 Y N 1.334 121.391 120.300 -0.404 0.000 2.128 220 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 220 Y C 2.372 178.046 175.900 -0.376 0.000 1.154 220 Y CA 2.638 60.412 58.100 -0.543 0.000 1.149 220 Y CB -1.265 36.719 38.460 -0.794 0.000 0.976 220 Y HN 0.024 nan 8.280 nan 0.000 0.505 221 A N 0.429 123.124 122.820 -0.210 0.000 1.902 221 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 221 A C 2.183 179.580 177.584 -0.311 0.000 1.181 221 A CA 1.929 53.812 52.037 -0.255 0.000 0.623 221 A CB -0.759 18.169 19.000 -0.119 0.000 0.818 221 A HN 0.606 nan 8.150 nan 0.000 0.443 222 N N -0.623 117.894 118.700 -0.305 0.000 2.171 222 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 222 N C 1.769 177.051 175.510 -0.380 0.000 1.021 222 N CA 1.525 54.400 53.050 -0.291 0.000 0.854 222 N CB -0.312 38.041 38.487 -0.223 0.000 0.994 222 N HN 0.573 nan 8.380 nan 0.000 0.426 223 E N 0.983 120.811 120.200 -0.619 0.000 2.118 223 E HA -0.015 4.335 4.350 -0.001 0.000 0.195 223 E C 1.470 177.804 176.600 -0.442 0.000 0.992 223 E CA 0.927 56.926 56.400 -0.667 0.000 0.804 223 E CB -0.044 28.902 29.700 -1.255 0.000 0.741 223 E HN 0.320 nan 8.360 nan 0.000 0.458 224 L N -0.761 120.199 121.223 -0.438 0.000 2.693 224 L HA 0.242 4.581 4.340 -0.001 0.000 0.235 224 L C 0.191 176.897 176.870 -0.273 0.000 1.127 224 L CA 0.053 54.680 54.840 -0.355 0.000 0.914 224 L CB 0.284 42.092 42.059 -0.419 0.000 1.193 224 L HN -0.103 nan 8.230 nan 0.000 0.502 225 S N 1.154 116.711 115.700 -0.238 0.000 3.682 225 S HA -0.149 4.321 4.470 -0.001 0.000 0.354 225 S C 0.403 174.949 174.600 -0.091 0.000 1.034 225 S CA 0.263 58.385 58.200 -0.130 0.000 1.084 225 S CB -1.754 61.434 63.200 -0.019 0.000 0.903 225 S HN 0.286 nan 8.310 nan 0.000 0.470 226 L N 1.096 122.185 121.223 -0.224 0.000 2.467 226 L HA 0.185 4.525 4.340 -0.001 0.000 0.270 226 L C 1.362 178.124 176.870 -0.180 0.000 1.205 226 L CA 0.037 54.739 54.840 -0.230 0.000 0.828 226 L CB 0.259 42.074 42.059 -0.407 0.000 1.101 226 L HN 0.229 nan 8.230 nan 0.000 0.479 227 D N 0.995 121.363 120.400 -0.053 0.000 2.407 227 D HA 0.232 4.871 4.640 -0.001 0.000 0.208 227 D C 0.615 176.911 176.300 -0.008 0.000 1.083 227 D CA 0.391 54.400 54.000 0.015 0.000 0.844 227 D CB 1.506 42.403 40.800 0.162 0.000 0.967 227 D HN 0.731 nan 8.370 nan 0.000 0.506 228 G N -0.056 108.646 108.800 -0.163 0.000 2.428 228 G HA2 0.435 4.394 3.960 -0.001 0.000 0.304 228 G HA3 0.435 4.394 3.960 -0.001 0.000 0.304 228 G C -1.964 172.591 174.900 -0.575 0.000 1.303 228 G CA -0.800 44.018 45.100 -0.470 0.000 0.825 228 G HN -0.045 nan 8.290 nan 0.000 0.484 229 F N -0.470 119.422 119.950 -0.096 0.000 2.613 229 F HA 0.806 5.332 4.527 -0.001 0.000 0.314 229 F C 0.087 175.857 175.800 -0.050 0.000 1.075 229 F CA -1.047 56.995 58.000 0.070 0.000 0.945 229 F CB 2.452 41.578 39.000 0.210 0.000 1.310 229 F HN 0.406 nan 8.300 nan 0.000 0.467 230 R N 2.832 123.476 120.500 0.240 0.000 2.451 230 R HA 0.464 4.804 4.340 -0.001 0.000 0.307 230 R C -1.778 174.558 176.300 0.061 0.000 0.965 230 R CA -0.393 55.670 56.100 -0.062 0.000 0.865 230 R CB 0.895 30.886 30.300 -0.515 0.000 1.174 230 R HN 0.600 nan 8.270 nan 0.000 0.455 231 I N 3.782 124.355 120.570 0.005 0.000 2.312 231 I HA 0.126 4.296 4.170 -0.001 0.000 0.291 231 I C 0.410 176.555 176.117 0.048 0.000 1.031 231 I CA -0.600 60.705 61.300 0.008 0.000 1.293 231 I CB 1.001 38.972 38.000 -0.048 0.000 1.403 231 I HN 0.566 nan 8.210 nan 0.000 0.484 232 D N 5.312 125.778 120.400 0.110 0.000 2.345 232 D HA 0.402 5.042 4.640 -0.001 0.000 0.247 232 D C 0.801 177.149 176.300 0.081 0.000 1.108 232 D CA 0.138 54.233 54.000 0.159 0.000 0.894 232 D CB 0.942 41.928 40.800 0.310 0.000 1.203 232 D HN 0.759 nan 8.370 nan 0.000 0.430 233 A N 2.785 125.649 122.820 0.073 0.000 2.596 233 A HA -0.166 4.154 4.320 -0.001 0.000 0.300 233 A C 1.675 179.276 177.584 0.029 0.000 1.495 233 A CA 1.288 53.386 52.037 0.103 0.000 0.769 233 A CB -2.034 17.066 19.000 0.167 0.000 1.047 233 A HN 0.839 nan 8.150 nan 0.000 0.436 234 A N 0.542 123.306 122.820 -0.094 0.000 1.978 234 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 234 A C 1.921 179.395 177.584 -0.183 0.000 1.170 234 A CA 1.971 53.928 52.037 -0.132 0.000 0.636 234 A CB -0.426 18.416 19.000 -0.264 0.000 0.810 234 A HN 1.321 nan 8.150 nan 0.000 0.448 235 K N -1.278 118.765 120.400 -0.595 0.000 2.504 235 K HA -0.090 4.230 4.320 -0.001 0.000 0.195 235 K C 0.700 177.027 176.600 -0.454 0.000 1.036 235 K CA 1.284 57.149 56.287 -0.703 0.000 0.984 235 K CB -0.282 31.343 32.500 -1.457 0.000 0.788 235 K HN 0.635 nan 8.250 nan 0.000 0.488 236 H N 0.216 119.216 119.070 -0.116 0.000 2.652 236 H HA 0.319 4.875 4.556 -0.001 0.000 0.274 236 H C -0.062 175.292 175.328 0.042 0.000 1.021 236 H CA -0.130 55.862 56.048 -0.093 0.000 1.187 236 H CB 0.403 30.049 29.762 -0.193 0.000 1.505 236 H HN 0.127 nan 8.280 nan 0.000 0.530 237 I N 1.467 122.151 120.570 0.190 0.000 2.465 237 I HA 0.120 4.290 4.170 -0.001 0.000 0.291 237 I C 0.393 176.655 176.117 0.242 0.000 1.014 237 I CA -0.981 60.444 61.300 0.207 0.000 1.093 237 I CB 2.593 40.673 38.000 0.132 0.000 1.267 237 I HN -0.189 nan 8.210 nan 0.000 0.431 238 K N 4.798 125.303 120.400 0.175 0.000 2.438 238 K HA -0.099 4.220 4.320 -0.001 0.000 0.270 238 K C 0.409 177.178 176.600 0.281 0.000 1.095 238 K CA 0.332 56.694 56.287 0.124 0.000 1.174 238 K CB 0.269 32.894 32.500 0.207 0.000 0.830 238 K HN 0.407 nan 8.250 nan 0.000 0.487 239 F N 1.880 121.888 119.950 0.097 0.000 2.126 239 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 239 F C 2.590 178.385 175.800 -0.007 0.000 1.096 239 F CA 1.624 59.657 58.000 0.055 0.000 1.255 239 F CB -1.416 37.575 39.000 -0.014 0.000 0.997 239 F HN 0.701 nan 8.300 nan 0.000 0.479 240 S N -0.085 115.749 115.700 0.223 0.000 2.419 240 S HA -0.236 4.234 4.470 -0.001 0.000 0.233 240 S C 1.957 176.636 174.600 0.132 0.000 1.016 240 S CA 0.878 59.162 58.200 0.140 0.000 0.974 240 S CB -1.458 61.829 63.200 0.145 0.000 0.786 240 S HN 0.319 nan 8.310 nan 0.000 0.492 241 F N 2.497 122.486 119.950 0.065 0.000 2.128 241 F HA 0.189 4.716 4.527 -0.001 0.000 0.295 241 F C 1.881 177.700 175.800 0.032 0.000 1.100 241 F CA 0.910 58.926 58.000 0.026 0.000 1.260 241 F CB -0.477 38.465 39.000 -0.096 0.000 1.009 241 F HN 0.126 nan 8.300 nan 0.000 0.476 242 L N 0.255 121.354 121.223 -0.207 0.000 2.083 242 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 242 L C 2.782 179.564 176.870 -0.146 0.000 1.083 242 L CA 1.564 56.261 54.840 -0.239 0.000 0.752 242 L CB -0.724 41.343 42.059 0.014 0.000 0.899 242 L HN 0.172 nan 8.230 nan 0.000 0.433 243 R N 0.393 120.823 120.500 -0.118 0.000 2.070 243 R HA -0.190 4.149 4.340 -0.001 0.000 0.233 243 R C 1.799 178.040 176.300 -0.098 0.000 1.137 243 R CA 2.130 58.164 56.100 -0.110 0.000 0.945 243 R CB -0.178 30.066 30.300 -0.092 0.000 0.845 243 R HN 0.308 nan 8.270 nan 0.000 0.430 244 D N -0.609 119.726 120.400 -0.108 0.000 2.178 244 D HA -0.179 4.460 4.640 -0.001 0.000 0.202 244 D C 1.416 177.632 176.300 -0.141 0.000 0.974 244 D CA 0.938 54.881 54.000 -0.095 0.000 0.841 244 D CB -0.434 40.347 40.800 -0.032 0.000 0.953 244 D HN 0.389 nan 8.370 nan 0.000 0.478 245 W N 1.477 122.482 121.300 -0.492 0.000 2.355 245 W HA -0.200 4.460 4.660 -0.001 0.000 0.309 245 W C 2.092 178.457 176.519 -0.257 0.000 1.206 245 W CA 1.188 58.249 57.345 -0.474 0.000 1.284 245 W CB -0.360 28.610 29.460 -0.818 0.000 1.145 245 W HN -0.246 nan 8.180 nan 0.000 0.502 246 V N 0.800 120.695 119.914 -0.031 0.000 2.343 246 V HA -0.376 3.743 4.120 -0.001 0.000 0.247 246 V C 2.388 178.368 176.094 -0.191 0.000 1.051 246 V CA 2.459 64.692 62.300 -0.112 0.000 1.036 246 V CB -1.173 30.669 31.823 0.033 0.000 0.654 246 V HN 0.368 nan 8.190 nan 0.000 0.451 247 Q N -0.257 119.456 119.800 -0.145 0.000 2.084 247 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 247 Q C 2.260 178.168 176.000 -0.153 0.000 0.978 247 Q CA 1.997 57.726 55.803 -0.123 0.000 0.844 247 Q CB -0.282 28.404 28.738 -0.086 0.000 0.898 247 Q HN 0.646 nan 8.270 nan 0.000 0.426 248 A N -0.182 122.517 122.820 -0.202 0.000 1.902 248 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 248 A C 2.184 179.624 177.584 -0.240 0.000 1.181 248 A CA 1.589 53.508 52.037 -0.198 0.000 0.623 248 A CB -0.698 18.180 19.000 -0.202 0.000 0.818 248 A HN 0.312 nan 8.150 nan 0.000 0.443 249 V N -0.115 119.572 119.914 -0.378 0.000 2.358 249 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 249 V C 2.607 178.595 176.094 -0.176 0.000 1.047 249 V CA 2.193 64.305 62.300 -0.314 0.000 1.035 249 V CB -0.847 30.735 31.823 -0.403 0.000 0.658 249 V HN 0.516 nan 8.190 nan 0.000 0.452 250 R N -0.284 120.123 120.500 -0.155 0.000 2.081 250 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 250 R C 2.446 178.690 176.300 -0.094 0.000 1.131 250 R CA 1.703 57.737 56.100 -0.110 0.000 0.960 250 R CB -0.336 29.907 30.300 -0.094 0.000 0.856 250 R HN 0.578 nan 8.270 nan 0.000 0.436 251 Q N 0.247 119.990 119.800 -0.095 0.000 2.084 251 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 251 Q C 1.952 177.912 176.000 -0.066 0.000 0.978 251 Q CA 1.676 57.435 55.803 -0.072 0.000 0.844 251 Q CB -0.010 28.688 28.738 -0.067 0.000 0.898 251 Q HN 0.383 nan 8.270 nan 0.000 0.426 252 A N -0.026 122.747 122.820 -0.079 0.000 1.929 252 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 252 A C 2.177 179.722 177.584 -0.065 0.000 1.176 252 A CA 1.711 53.709 52.037 -0.064 0.000 0.628 252 A CB -0.737 18.223 19.000 -0.066 0.000 0.816 252 A HN 0.613 nan 8.150 nan 0.000 0.444 253 T N -4.523 109.981 114.554 -0.082 0.000 3.054 253 T HA 0.354 4.704 4.350 -0.001 0.000 0.259 253 T C 1.532 176.186 174.700 -0.077 0.000 1.092 253 T CA 1.217 63.266 62.100 -0.085 0.000 1.121 253 T CB -0.186 68.617 68.868 -0.109 0.000 0.912 253 T HN 1.682 nan 8.240 nan 0.000 0.489 254 G N 1.488 110.245 108.800 -0.072 0.000 2.155 254 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.257 254 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.257 254 G C -0.085 174.775 174.900 -0.067 0.000 0.983 254 G CA 0.454 45.517 45.100 -0.063 0.000 0.676 254 G HN 0.705 nan 8.290 nan 0.000 0.528 255 K N -0.481 119.870 120.400 -0.081 0.000 2.166 255 K HA 0.496 4.816 4.320 -0.001 0.000 0.245 255 K C 1.109 177.664 176.600 -0.075 0.000 0.967 255 K CA -0.355 55.883 56.287 -0.083 0.000 0.863 255 K CB 1.736 34.172 32.500 -0.107 0.000 1.107 255 K HN 0.113 nan 8.250 nan 0.000 0.436 256 E N 1.828 121.994 120.200 -0.057 0.000 2.058 256 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 256 E C -0.196 176.372 176.600 -0.052 0.000 0.997 256 E CA 1.103 57.483 56.400 -0.034 0.000 0.801 256 E CB 0.130 29.832 29.700 0.003 0.000 0.746 256 E HN 0.488 nan 8.360 nan 0.000 0.450 257 M N 0.185 119.733 119.600 -0.086 0.000 2.516 257 M HA -0.240 4.240 4.480 -0.001 0.000 0.183 257 M C -0.387 175.828 176.300 -0.141 0.000 0.928 257 M CA 0.477 55.671 55.300 -0.177 0.000 0.573 257 M CB -2.695 29.777 32.600 -0.213 0.000 1.126 257 M HN 0.217 nan 8.290 nan 0.000 0.859 258 F N 1.094 120.910 119.950 -0.223 0.000 2.629 258 F HA 0.212 4.739 4.527 -0.001 0.000 0.377 258 F C 0.516 176.106 175.800 -0.351 0.000 1.101 258 F CA 1.104 58.959 58.000 -0.242 0.000 1.301 258 F CB 0.594 39.459 39.000 -0.225 0.000 1.062 258 F HN 0.324 nan 8.300 nan 0.000 0.583 259 T N 6.510 120.414 114.554 -1.084 0.000 2.886 259 T HA 0.494 4.843 4.350 -0.001 0.000 0.292 259 T C -1.239 172.918 174.700 -0.904 0.000 1.012 259 T CA -0.619 61.069 62.100 -0.686 0.000 0.982 259 T CB 1.631 70.388 68.868 -0.185 0.000 1.018 259 T HN 0.589 nan 8.240 nan 0.000 0.451 260 V N 2.584 122.148 119.914 -0.584 0.000 2.487 260 V HA 0.867 4.987 4.120 -0.001 0.000 0.298 260 V C -0.610 175.233 176.094 -0.418 0.000 1.028 260 V CA -0.663 61.306 62.300 -0.551 0.000 0.860 260 V CB 1.200 32.654 31.823 -0.615 0.000 0.991 260 V HN 1.114 nan 8.190 nan 0.000 0.427 261 A N 4.813 127.440 122.820 -0.322 0.000 2.301 261 A HA 0.606 4.925 4.320 -0.001 0.000 0.312 261 A C 0.053 177.570 177.584 -0.111 0.000 1.182 261 A CA -0.516 51.417 52.037 -0.173 0.000 0.826 261 A CB 0.852 19.799 19.000 -0.088 0.000 1.134 261 A HN 0.892 nan 8.150 nan 0.000 0.501 262 E N 2.401 122.634 120.200 0.054 0.000 1.861 262 E HA 0.104 4.454 4.350 -0.001 0.000 0.263 262 E C -1.656 174.984 176.600 0.066 0.000 1.137 262 E CA -0.118 56.433 56.400 0.252 0.000 0.944 262 E CB 0.138 29.972 29.700 0.224 0.000 1.092 262 E HN 0.567 nan 8.360 nan 0.000 0.420 263 Y N 5.360 125.595 120.300 -0.109 0.000 2.595 263 Y HA 0.121 4.671 4.550 -0.001 0.000 0.336 263 Y C -0.788 175.072 175.900 -0.067 0.000 0.996 263 Y CA -0.922 57.016 58.100 -0.271 0.000 1.260 263 Y CB 0.368 38.472 38.460 -0.592 0.000 1.108 263 Y HN 0.519 nan 8.280 nan 0.000 0.509 264 W N 8.859 130.010 121.300 -0.248 0.000 2.290 264 W HA 0.319 4.978 4.660 -0.000 0.000 0.408 264 W C -1.114 175.387 176.519 -0.030 0.000 0.966 264 W CA -0.093 57.211 57.345 -0.068 0.000 1.579 264 W CB 0.291 29.703 29.460 -0.079 0.000 1.662 264 W HN 0.618 nan 8.180 nan 0.000 0.341 265 Q N 4.077 123.760 119.800 -0.195 0.000 2.280 265 Q HA 0.063 4.403 4.340 -0.001 0.000 0.259 265 Q C -0.783 175.118 176.000 -0.165 0.000 0.964 265 Q CA -0.455 55.296 55.803 -0.087 0.000 0.844 265 Q CB 1.121 29.950 28.738 0.153 0.000 1.334 265 Q HN 0.241 nan 8.270 nan 0.000 0.423 266 N N 3.650 122.210 118.700 -0.234 0.000 3.050 266 N HA 0.116 4.856 4.740 -0.001 0.000 0.289 266 N C -1.593 173.836 175.510 -0.134 0.000 1.209 266 N CA 0.238 53.151 53.050 -0.229 0.000 1.154 266 N CB 0.064 38.238 38.487 -0.522 0.000 1.444 266 N HN 0.533 nan 8.380 nan 0.000 0.529 267 N N 1.004 119.664 118.700 -0.066 0.000 2.655 267 N HA 0.168 4.908 4.740 -0.001 0.000 0.277 267 N C 0.089 175.584 175.510 -0.025 0.000 1.177 267 N CA -0.241 52.789 53.050 -0.034 0.000 0.882 267 N CB 1.275 39.758 38.487 -0.007 0.000 1.481 267 N HN 0.195 nan 8.380 nan 0.000 0.547 268 A N 2.572 125.382 122.820 -0.016 0.000 1.940 268 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 268 A C 1.886 179.463 177.584 -0.012 0.000 1.176 268 A CA 2.210 54.242 52.037 -0.007 0.000 0.631 268 A CB -0.754 18.255 19.000 0.013 0.000 0.814 268 A HN 0.677 nan 8.150 nan 0.000 0.446 269 G N -0.313 108.485 108.800 -0.002 0.000 2.418 269 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 269 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 269 G C 1.613 176.501 174.900 -0.020 0.000 1.158 269 G CA 1.048 46.151 45.100 0.005 0.000 0.771 269 G HN 0.412 nan 8.290 nan 0.000 0.545 270 K N 0.207 120.589 120.400 -0.030 0.000 2.155 270 K HA 0.147 4.467 4.320 -0.001 0.000 0.203 270 K C 2.515 178.935 176.600 -0.299 0.000 1.052 270 K CA 0.363 56.610 56.287 -0.066 0.000 0.948 270 K CB -0.474 32.059 32.500 0.055 0.000 0.728 270 K HN 0.347 nan 8.250 nan 0.000 0.448 271 L N 0.698 121.752 121.223 -0.281 0.000 2.093 271 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 271 L C 2.469 179.157 176.870 -0.304 0.000 1.085 271 L CA 1.066 55.666 54.840 -0.399 0.000 0.755 271 L CB -0.292 41.645 42.059 -0.204 0.000 0.904 271 L HN 0.114 nan 8.230 nan 0.000 0.435 272 E N 0.650 120.753 120.200 -0.163 0.000 2.077 272 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 272 E C 1.861 178.373 176.600 -0.147 0.000 0.989 272 E CA 1.540 57.876 56.400 -0.106 0.000 0.800 272 E CB -0.113 29.607 29.700 0.033 0.000 0.746 272 E HN 0.338 nan 8.360 nan 0.000 0.452 273 N N -1.042 117.584 118.700 -0.123 0.000 2.120 273 N HA -0.227 4.513 4.740 -0.001 0.000 0.188 273 N C 1.738 177.130 175.510 -0.197 0.000 1.024 273 N CA 1.506 54.508 53.050 -0.080 0.000 0.852 273 N CB -0.450 38.040 38.487 0.005 0.000 1.003 273 N HN 0.296 nan 8.380 nan 0.000 0.424 274 Y N 0.799 120.767 120.300 -0.553 0.000 2.181 274 Y HA -0.071 4.479 4.550 -0.001 0.000 0.288 274 Y C 1.925 177.470 175.900 -0.592 0.000 1.146 274 Y CA 1.500 59.117 58.100 -0.805 0.000 1.164 274 Y CB -0.343 37.400 38.460 -1.196 0.000 0.982 274 Y HN 0.107 nan 8.280 nan 0.000 0.515 275 L N 0.050 120.919 121.223 -0.590 0.000 2.012 275 L HA -0.297 4.043 4.340 -0.001 0.000 0.210 275 L C 2.258 178.710 176.870 -0.697 0.000 1.073 275 L CA 1.528 55.833 54.840 -0.892 0.000 0.748 275 L CB -0.733 40.514 42.059 -1.354 0.000 0.891 275 L HN 0.296 nan 8.230 nan 0.000 0.431 276 N N 0.099 118.610 118.700 -0.315 0.000 2.084 276 N HA -0.155 4.585 4.740 -0.001 0.000 0.190 276 N C 1.664 177.139 175.510 -0.059 0.000 1.030 276 N CA 1.146 54.208 53.050 0.020 0.000 0.849 276 N CB -0.173 38.360 38.487 0.077 0.000 1.012 276 N HN 0.237 nan 8.380 nan 0.000 0.423 277 K N 0.532 120.841 120.400 -0.153 0.000 2.439 277 K HA 0.024 4.343 4.320 -0.001 0.000 0.197 277 K C 1.148 177.631 176.600 -0.195 0.000 1.041 277 K CA 0.679 56.912 56.287 -0.089 0.000 0.970 277 K CB -0.274 32.273 32.500 0.078 0.000 0.773 277 K HN 0.408 nan 8.250 nan 0.000 0.479 278 T N -2.731 111.594 114.554 -0.383 0.000 3.215 278 T HA 0.159 4.509 4.350 -0.001 0.000 0.271 278 T C 0.304 174.880 174.700 -0.207 0.000 1.012 278 T CA -0.314 61.564 62.100 -0.369 0.000 0.899 278 T CB 0.010 68.484 68.868 -0.657 0.000 1.089 278 T HN -0.029 nan 8.240 nan 0.000 0.552 279 S N 0.930 116.576 115.700 -0.090 0.000 3.533 279 S HA -0.218 4.252 4.470 -0.001 0.000 0.347 279 S C 0.393 175.078 174.600 0.141 0.000 1.101 279 S CA 0.575 58.800 58.200 0.042 0.000 1.009 279 S CB -2.354 60.847 63.200 0.003 0.000 0.916 279 S HN 0.748 nan 8.310 nan 0.000 0.496 280 F N -0.708 119.126 119.950 -0.192 0.000 3.100 280 F HA -0.273 4.253 4.527 -0.001 0.000 0.283 280 F C 1.056 176.764 175.800 -0.153 0.000 0.900 280 F CA 1.019 58.909 58.000 -0.184 0.000 1.010 280 F CB -2.013 36.891 39.000 -0.160 0.000 1.029 280 F HN 0.699 nan 8.300 nan 0.000 0.637 281 N N 0.877 119.531 118.700 -0.078 0.000 2.336 281 N HA 0.015 4.754 4.740 -0.001 0.000 0.189 281 N C 0.114 175.533 175.510 -0.152 0.000 1.113 281 N CA 0.882 53.881 53.050 -0.085 0.000 0.858 281 N CB 0.186 38.625 38.487 -0.080 0.000 0.970 281 N HN 0.685 nan 8.380 nan 0.000 0.471 282 Q N -2.048 117.626 119.800 -0.210 0.000 2.435 282 Q HA 0.515 4.854 4.340 -0.001 0.000 0.282 282 Q C -1.423 174.407 176.000 -0.282 0.000 1.020 282 Q CA -0.887 54.750 55.803 -0.277 0.000 0.820 282 Q CB 1.044 29.654 28.738 -0.214 0.000 1.436 282 Q HN -0.103 nan 8.270 nan 0.000 0.395 283 S N 0.414 115.905 115.700 -0.350 0.000 2.681 283 S HA 0.707 5.177 4.470 -0.001 0.000 0.270 283 S C -0.091 174.367 174.600 -0.237 0.000 1.209 283 S CA -0.310 57.754 58.200 -0.227 0.000 0.988 283 S CB 1.306 64.447 63.200 -0.097 0.000 1.006 283 S HN 0.640 nan 8.310 nan 0.000 0.558 284 V N -0.951 118.853 119.914 -0.184 0.000 3.007 284 V HA 0.678 4.798 4.120 -0.001 0.000 0.311 284 V C -1.111 174.897 176.094 -0.143 0.000 1.120 284 V CA -1.142 61.046 62.300 -0.185 0.000 0.980 284 V CB 0.926 32.682 31.823 -0.110 0.000 1.033 284 V HN 0.622 nan 8.190 nan 0.000 0.429 285 F N 1.298 121.253 119.950 0.008 0.000 2.471 285 F HA 0.326 4.853 4.527 -0.001 0.000 0.353 285 F C 1.098 177.009 175.800 0.184 0.000 1.113 285 F CA 0.140 58.187 58.000 0.078 0.000 1.262 285 F CB 0.424 39.361 39.000 -0.105 0.000 1.146 285 F HN 0.685 nan 8.300 nan 0.000 0.578 286 D N 3.361 124.064 120.400 0.505 0.000 2.551 286 D HA 0.084 4.723 4.640 -0.001 0.000 0.223 286 D C 1.134 177.610 176.300 0.294 0.000 1.144 286 D CA 0.194 54.377 54.000 0.305 0.000 1.025 286 D CB 0.331 41.265 40.800 0.223 0.000 1.085 286 D HN 0.294 nan 8.370 nan 0.000 0.506 287 V N 4.360 124.407 119.914 0.221 0.000 2.332 287 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 287 V C -0.658 175.497 176.094 0.101 0.000 1.055 287 V CA 1.473 63.802 62.300 0.047 0.000 1.038 287 V CB -1.110 30.526 31.823 -0.311 0.000 0.651 287 V HN 0.432 nan 8.190 nan 0.000 0.450 288 P HA -0.151 nan 4.420 nan 0.000 0.215 288 P C 1.944 179.270 177.300 0.044 0.000 1.153 288 P CA 1.148 64.299 63.100 0.086 0.000 0.853 288 P CB -0.079 31.642 31.700 0.036 0.000 0.788 289 L N -0.887 120.335 121.223 -0.002 0.000 2.083 289 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 289 L C 2.420 179.164 176.870 -0.210 0.000 1.083 289 L CA 2.001 56.797 54.840 -0.074 0.000 0.752 289 L CB -1.477 40.567 42.059 -0.025 0.000 0.899 289 L HN 0.032 nan 8.230 nan 0.000 0.433 290 H N -1.325 117.492 119.070 -0.420 0.000 2.352 290 H HA -0.214 4.342 4.556 -0.001 0.000 0.299 290 H C 1.834 176.876 175.328 -0.476 0.000 1.097 290 H CA 2.346 57.999 56.048 -0.658 0.000 1.311 290 H CB -0.480 28.660 29.762 -1.036 0.000 1.377 290 H HN 0.366 nan 8.280 nan 0.000 0.504 291 F N 0.385 120.085 119.950 -0.417 0.000 2.234 291 F HA -0.109 4.417 4.527 -0.001 0.000 0.299 291 F C 2.190 177.772 175.800 -0.363 0.000 1.087 291 F CA 1.074 58.842 58.000 -0.386 0.000 1.340 291 F CB -0.326 38.567 39.000 -0.179 0.000 1.031 291 F HN 0.250 nan 8.300 nan 0.000 0.500 292 N N 0.335 118.946 118.700 -0.149 0.000 2.142 292 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 292 N C 2.007 177.211 175.510 -0.509 0.000 1.023 292 N CA 1.108 54.018 53.050 -0.232 0.000 0.852 292 N CB -0.680 37.737 38.487 -0.115 0.000 0.998 292 N HN 0.239 nan 8.380 nan 0.000 0.424 293 L N 0.648 121.601 121.223 -0.449 0.000 2.046 293 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 293 L C 2.530 179.059 176.870 -0.568 0.000 1.077 293 L CA 1.040 55.622 54.840 -0.429 0.000 0.747 293 L CB -0.402 41.490 42.059 -0.278 0.000 0.896 293 L HN 0.190 nan 8.230 nan 0.000 0.432 294 Q N 0.406 119.860 119.800 -0.577 0.000 2.119 294 Q HA -0.183 4.156 4.340 -0.001 0.000 0.201 294 Q C 2.252 177.983 176.000 -0.448 0.000 0.972 294 Q CA 1.924 57.424 55.803 -0.505 0.000 0.847 294 Q CB -0.069 28.328 28.738 -0.568 0.000 0.903 294 Q HN 0.494 nan 8.270 nan 0.000 0.433 295 A N 0.753 123.300 122.820 -0.455 0.000 1.877 295 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 295 A C 2.340 179.558 177.584 -0.610 0.000 1.186 295 A CA 2.130 53.929 52.037 -0.396 0.000 0.620 295 A CB -0.943 17.883 19.000 -0.291 0.000 0.822 295 A HN 0.467 nan 8.150 nan 0.000 0.443 296 A N 0.261 122.397 122.820 -1.140 0.000 1.940 296 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 296 A C 2.507 179.538 177.584 -0.922 0.000 1.176 296 A CA 2.483 53.835 52.037 -1.141 0.000 0.631 296 A CB -0.988 17.191 19.000 -1.369 0.000 0.814 296 A HN 1.097 nan 8.150 nan 0.000 0.446 297 S N -0.117 114.911 115.700 -1.120 0.000 2.453 297 S HA -0.065 4.405 4.470 -0.001 0.000 0.231 297 S C 1.545 176.117 174.600 -0.048 0.000 1.005 297 S CA 1.468 59.212 58.200 -0.760 0.000 0.949 297 S CB -0.478 62.333 63.200 -0.648 0.000 0.774 297 S HN 0.942 nan 8.310 nan 0.000 0.510 298 S N -0.558 115.080 115.700 -0.102 0.000 2.650 298 S HA 0.352 4.822 4.470 -0.001 0.000 0.240 298 S C 0.796 175.421 174.600 0.043 0.000 1.007 298 S CA -0.647 57.571 58.200 0.030 0.000 0.984 298 S CB -0.053 63.136 63.200 -0.018 0.000 0.910 298 S HN 0.529 nan 8.310 nan 0.000 0.509 299 Q N 1.127 120.954 119.800 0.045 0.000 2.189 299 Q HA 0.345 4.684 4.340 -0.001 0.000 0.221 299 Q C 0.818 176.863 176.000 0.075 0.000 0.848 299 Q CA -0.048 55.794 55.803 0.065 0.000 1.007 299 Q CB 0.409 29.205 28.738 0.096 0.000 1.116 299 Q HN 0.715 nan 8.270 nan 0.000 0.481 300 G N 0.630 109.476 108.800 0.076 0.000 2.341 300 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.292 300 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.292 300 G C 0.795 175.708 174.900 0.021 0.000 1.021 300 G CA 0.507 45.617 45.100 0.016 0.000 0.905 300 G HN 0.696 nan 8.290 nan 0.000 0.508 301 G N -2.176 106.677 108.800 0.089 0.000 2.199 301 G HA2 0.036 3.996 3.960 -0.001 0.000 0.254 301 G HA3 0.036 3.996 3.960 -0.001 0.000 0.254 301 G C 1.670 176.638 174.900 0.114 0.000 0.982 301 G CA 1.141 46.308 45.100 0.112 0.000 0.632 301 G HN 1.929 nan 8.290 nan 0.000 0.529 302 G N -0.583 108.275 108.800 0.096 0.000 2.712 302 G HA2 0.288 4.248 3.960 -0.001 0.000 0.212 302 G HA3 0.288 4.248 3.960 -0.001 0.000 0.212 302 G C 0.651 175.599 174.900 0.081 0.000 1.142 302 G CA 0.652 45.794 45.100 0.071 0.000 0.789 302 G HN 0.732 nan 8.290 nan 0.000 0.535 303 Y N 1.719 122.019 120.300 0.001 0.000 2.511 303 Y HA 0.223 4.773 4.550 -0.000 0.000 0.332 303 Y C -0.054 175.845 175.900 -0.001 0.000 1.177 303 Y CA -1.068 57.020 58.100 -0.021 0.000 1.422 303 Y CB 0.795 39.217 38.460 -0.065 0.000 1.271 303 Y HN -0.030 nan 8.280 nan 0.000 0.550 304 D N 6.739 126.752 120.400 -0.646 0.000 2.393 304 D HA 0.047 4.687 4.640 -0.001 0.000 0.232 304 D C 0.765 176.842 176.300 -0.371 0.000 1.192 304 D CA 0.092 53.858 54.000 -0.389 0.000 0.882 304 D CB 0.439 41.037 40.800 -0.336 0.000 1.038 304 D HN 0.784 nan 8.370 nan 0.000 0.499 305 M N 2.487 122.102 119.600 0.025 0.000 2.435 305 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 305 M C 1.618 178.005 176.300 0.145 0.000 1.065 305 M CA 1.005 56.435 55.300 0.217 0.000 1.076 305 M CB -0.002 32.776 32.600 0.296 0.000 1.403 305 M HN 0.287 nan 8.290 nan 0.000 0.454 306 R N -0.102 120.432 120.500 0.057 0.000 2.280 306 R HA -0.016 4.324 4.340 -0.001 0.000 0.207 306 R C 1.459 177.779 176.300 0.034 0.000 1.043 306 R CA 0.590 56.730 56.100 0.067 0.000 1.006 306 R CB 0.004 30.323 30.300 0.033 0.000 0.885 306 R HN 0.320 nan 8.270 nan 0.000 0.467 307 R N 0.156 120.636 120.500 -0.033 0.000 2.393 307 R HA 0.076 4.416 4.340 -0.001 0.000 0.244 307 R C 1.338 177.678 176.300 0.068 0.000 0.920 307 R CA -0.070 56.009 56.100 -0.034 0.000 1.076 307 R CB 0.077 30.282 30.300 -0.159 0.000 1.119 307 R HN 0.103 nan 8.270 nan 0.000 0.524 308 L N 0.809 122.109 121.223 0.129 0.000 2.187 308 L HA -0.104 4.235 4.340 -0.001 0.000 0.213 308 L C 1.663 178.536 176.870 0.004 0.000 1.100 308 L CA 1.737 56.624 54.840 0.079 0.000 0.765 308 L CB -0.148 41.837 42.059 -0.123 0.000 0.904 308 L HN 0.145 nan 8.230 nan 0.000 0.437 309 L N -1.238 120.026 121.223 0.069 0.000 2.607 309 L HA 0.098 4.438 4.340 -0.001 0.000 0.228 309 L C -0.007 176.899 176.870 0.060 0.000 1.123 309 L CA -0.459 54.436 54.840 0.092 0.000 0.890 309 L CB -0.302 41.840 42.059 0.138 0.000 1.103 309 L HN 0.058 nan 8.230 nan 0.000 0.468 310 D N 1.331 121.761 120.400 0.049 0.000 2.487 310 D HA 0.183 4.823 4.640 -0.001 0.000 0.243 310 D C 1.294 177.612 176.300 0.029 0.000 1.154 310 D CA 1.286 55.306 54.000 0.032 0.000 0.876 310 D CB 0.753 41.567 40.800 0.022 0.000 1.161 310 D HN 0.269 nan 8.370 nan 0.000 0.478 311 G N 2.227 111.040 108.800 0.022 0.000 2.203 311 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.263 311 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.263 311 G C 0.550 175.466 174.900 0.026 0.000 1.012 311 G CA 0.881 45.992 45.100 0.018 0.000 0.749 311 G HN 0.747 nan 8.290 nan 0.000 0.512 312 T N -3.276 111.300 114.554 0.036 0.000 2.922 312 T HA 0.613 4.963 4.350 -0.001 0.000 0.285 312 T C 1.474 176.208 174.700 0.057 0.000 1.005 312 T CA -0.111 62.018 62.100 0.049 0.000 1.061 312 T CB 2.178 71.083 68.868 0.062 0.000 1.007 312 T HN 0.419 nan 8.240 nan 0.000 0.502 313 V N 2.227 122.185 119.914 0.072 0.000 2.427 313 V HA -0.095 4.025 4.120 -0.001 0.000 0.248 313 V C 2.715 178.869 176.094 0.099 0.000 1.051 313 V CA 1.346 63.701 62.300 0.092 0.000 1.048 313 V CB -0.714 31.165 31.823 0.093 0.000 0.666 313 V HN 0.816 nan 8.190 nan 0.000 0.456 314 V N 1.177 121.148 119.914 0.094 0.000 2.594 314 V HA -0.212 3.908 4.120 -0.001 0.000 0.253 314 V C 2.662 178.783 176.094 0.044 0.000 1.069 314 V CA 2.448 64.797 62.300 0.081 0.000 1.082 314 V CB -0.138 31.735 31.823 0.082 0.000 0.680 314 V HN 0.810 nan 8.190 nan 0.000 0.469 315 S N -0.330 115.393 115.700 0.038 0.000 2.406 315 S HA -0.173 4.297 4.470 -0.001 0.000 0.228 315 S C 2.121 176.704 174.600 -0.028 0.000 1.020 315 S CA 1.370 59.576 58.200 0.009 0.000 0.965 315 S CB -0.358 62.855 63.200 0.021 0.000 0.798 315 S HN 0.686 nan 8.310 nan 0.000 0.488 316 R N 0.180 120.656 120.500 -0.040 0.000 2.142 316 R HA 0.159 4.498 4.340 -0.001 0.000 0.204 316 R C 0.196 176.303 176.300 -0.322 0.000 1.059 316 R CA 0.495 56.493 56.100 -0.170 0.000 1.055 316 R CB 0.281 30.488 30.300 -0.155 0.000 0.976 316 R HN 0.408 nan 8.270 nan 0.000 0.483 317 H N 0.830 119.943 119.070 0.072 0.000 2.379 317 H HA 0.211 4.767 4.556 -0.000 0.000 0.229 317 H C -2.046 173.332 175.328 0.084 0.000 1.423 317 H CA -1.809 54.300 56.048 0.102 0.000 1.375 317 H CB 1.765 31.620 29.762 0.155 0.000 1.592 317 H HN 0.263 nan 8.280 nan 0.000 0.507 318 P HA -0.159 nan 4.420 nan 0.000 0.219 318 P C 0.827 178.208 177.300 0.135 0.000 1.146 318 P CA 1.062 64.227 63.100 0.108 0.000 0.808 318 P CB 0.602 32.331 31.700 0.049 0.000 0.779 319 E N -0.073 120.218 120.200 0.152 0.000 2.338 319 E HA -0.098 4.251 4.350 -0.001 0.000 0.197 319 E C 1.353 178.060 176.600 0.178 0.000 1.007 319 E CA 0.973 57.463 56.400 0.151 0.000 0.849 319 E CB -0.349 29.441 29.700 0.150 0.000 0.774 319 E HN 0.218 nan 8.360 nan 0.000 0.506 320 K N -0.302 120.202 120.400 0.173 0.000 2.478 320 K HA 0.404 4.724 4.320 -0.001 0.000 0.205 320 K C -0.491 176.163 176.600 0.090 0.000 1.033 320 K CA -0.123 56.222 56.287 0.097 0.000 1.091 320 K CB 1.255 33.742 32.500 -0.021 0.000 0.844 320 K HN 0.013 nan 8.250 nan 0.000 0.507 321 A N 0.835 123.748 122.820 0.155 0.000 2.303 321 A HA 0.577 4.896 4.320 -0.001 0.000 0.320 321 A C -0.478 177.236 177.584 0.216 0.000 1.192 321 A CA -0.526 51.605 52.037 0.157 0.000 0.821 321 A CB 1.238 20.330 19.000 0.154 0.000 1.188 321 A HN -0.038 nan 8.150 nan 0.000 0.492 322 V N 3.603 123.631 119.914 0.190 0.000 2.313 322 V HA 0.359 4.479 4.120 -0.001 0.000 0.278 322 V C 0.583 176.915 176.094 0.396 0.000 1.017 322 V CA -0.191 62.243 62.300 0.224 0.000 0.823 322 V CB 1.145 32.970 31.823 0.004 0.000 1.010 322 V HN 1.034 nan 8.190 nan 0.000 0.443 323 T N 3.081 117.843 114.554 0.345 0.000 2.897 323 T HA 0.743 5.092 4.350 -0.001 0.000 0.294 323 T C -0.619 174.350 174.700 0.448 0.000 1.004 323 T CA -0.353 61.956 62.100 0.348 0.000 1.106 323 T CB 1.047 70.036 68.868 0.202 0.000 0.949 323 T HN 0.634 nan 8.240 nan 0.000 0.520 324 F N -0.354 119.680 119.950 0.141 0.000 2.668 324 F HA 0.669 5.196 4.527 -0.000 0.000 0.309 324 F C -0.287 175.507 175.800 -0.010 0.000 1.117 324 F CA -1.589 56.461 58.000 0.082 0.000 0.951 324 F CB 0.609 39.660 39.000 0.085 0.000 1.323 324 F HN 0.260 nan 8.300 nan 0.000 0.451 325 V N -0.231 119.584 119.914 -0.165 0.000 2.795 325 V HA 0.269 4.389 4.120 -0.001 0.000 0.243 325 V C -0.054 175.981 176.094 -0.097 0.000 1.069 325 V CA 1.245 63.361 62.300 -0.306 0.000 1.089 325 V CB 0.046 31.500 31.823 -0.615 0.000 0.756 325 V HN 0.809 nan 8.190 nan 0.000 0.471 326 E N 0.001 120.227 120.200 0.045 0.000 2.412 326 E HA 0.503 4.853 4.350 -0.001 0.000 0.279 326 E C -1.253 175.057 176.600 -0.483 0.000 0.984 326 E CA -0.550 55.772 56.400 -0.129 0.000 0.788 326 E CB 2.098 31.753 29.700 -0.075 0.000 1.277 326 E HN 0.428 nan 8.360 nan 0.000 0.455 327 N N -0.792 117.384 118.700 -0.873 0.000 3.204 327 N HA 0.182 4.922 4.740 -0.001 0.000 0.285 327 N C 0.432 175.326 175.510 -1.026 0.000 1.536 327 N CA -0.356 51.993 53.050 -1.169 0.000 0.832 327 N CB 0.019 38.148 38.487 -0.596 0.000 1.645 327 N HN 0.579 nan 8.380 nan 0.000 0.586 328 H N -1.628 117.090 119.070 -0.586 0.000 2.521 328 H HA 0.080 4.635 4.556 -0.001 0.000 0.286 328 H C -0.471 174.793 175.328 -0.106 0.000 1.034 328 H CA 1.187 57.190 56.048 -0.076 0.000 1.278 328 H CB -0.172 29.677 29.762 0.145 0.000 1.386 328 H HN 0.557 nan 8.280 nan 0.000 0.567 329 D N 0.856 120.762 120.400 -0.823 0.000 2.327 329 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 329 D C 1.798 177.754 176.300 -0.573 0.000 0.989 329 D CA 1.534 55.071 54.000 -0.772 0.000 0.873 329 D CB 0.187 40.397 40.800 -0.984 0.000 0.955 329 D HN 0.627 nan 8.370 nan 0.000 0.515 330 T N -1.557 112.703 114.554 -0.490 0.000 3.044 330 T HA 0.005 4.355 4.350 -0.001 0.000 0.250 330 T C 1.079 175.680 174.700 -0.164 0.000 1.081 330 T CA -0.358 61.566 62.100 -0.293 0.000 1.040 330 T CB 0.069 68.772 68.868 -0.276 0.000 0.962 330 T HN 0.161 nan 8.240 nan 0.000 0.506 331 Q N 1.536 121.242 119.800 -0.157 0.000 2.492 331 Q HA 0.289 4.629 4.340 -0.001 0.000 0.238 331 Q C -2.677 173.336 176.000 0.022 0.000 1.045 331 Q CA -1.978 53.835 55.803 0.016 0.000 0.934 331 Q CB -0.604 28.249 28.738 0.192 0.000 1.276 331 Q HN 0.061 nan 8.270 nan 0.000 0.521 332 P HA -0.085 nan 4.420 nan 0.000 0.261 332 P C 0.441 177.782 177.300 0.068 0.000 1.165 332 P CA 1.954 65.098 63.100 0.073 0.000 0.759 332 P CB 0.148 31.907 31.700 0.097 0.000 0.772 333 G N 1.183 109.987 108.800 0.008 0.000 2.212 333 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.266 333 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.266 333 G C 0.261 175.071 174.900 -0.149 0.000 0.978 333 G CA -0.140 44.948 45.100 -0.021 0.000 0.632 333 G HN 0.501 nan 8.290 nan 0.000 0.537 334 Q N 0.470 120.122 119.800 -0.247 0.000 2.249 334 Q HA 0.582 4.921 4.340 -0.001 0.000 0.226 334 Q C 1.964 177.735 176.000 -0.381 0.000 0.983 334 Q CA 0.303 55.820 55.803 -0.475 0.000 0.930 334 Q CB 0.858 29.217 28.738 -0.632 0.000 1.193 334 Q HN 0.593 nan 8.270 nan 0.000 0.508 335 S N -0.248 115.171 115.700 -0.469 0.000 2.402 335 S HA -0.133 4.336 4.470 -0.001 0.000 0.233 335 S C 1.144 175.576 174.600 -0.279 0.000 1.030 335 S CA 1.263 59.260 58.200 -0.338 0.000 1.003 335 S CB -0.125 62.861 63.200 -0.357 0.000 0.813 335 S HN 0.543 nan 8.310 nan 0.000 0.477 336 L N 1.253 122.259 121.223 -0.361 0.000 3.062 336 L HA 0.400 4.740 4.340 -0.001 0.000 0.255 336 L C 0.381 177.171 176.870 -0.135 0.000 1.274 336 L CA -0.357 54.317 54.840 -0.277 0.000 1.047 336 L CB -0.161 41.497 42.059 -0.668 0.000 1.402 336 L HN 0.301 nan 8.230 nan 0.000 0.550 337 E N 2.327 122.451 120.200 -0.126 0.000 2.868 337 E HA -0.087 4.263 4.350 -0.001 0.000 0.246 337 E C -0.077 176.544 176.600 0.035 0.000 0.962 337 E CA 0.484 56.846 56.400 -0.063 0.000 0.955 337 E CB 0.360 30.027 29.700 -0.055 0.000 0.903 337 E HN 0.390 nan 8.360 nan 0.000 0.524 338 S N 2.021 117.745 115.700 0.041 0.000 2.751 338 S HA 0.084 4.553 4.470 -0.001 0.000 0.148 338 S C -0.606 174.008 174.600 0.024 0.000 1.057 338 S CA -0.907 57.329 58.200 0.059 0.000 1.103 338 S CB 0.425 63.678 63.200 0.088 0.000 1.709 338 S HN 0.318 nan 8.310 nan 0.000 0.484 339 T N 2.182 116.742 114.554 0.010 0.000 2.870 339 T HA 0.342 4.692 4.350 -0.001 0.000 0.300 339 T C 0.478 175.155 174.700 -0.037 0.000 0.989 339 T CA -0.194 61.915 62.100 0.014 0.000 1.139 339 T CB 0.953 69.842 68.868 0.035 0.000 0.920 339 T HN 0.458 nan 8.240 nan 0.000 0.537 340 V N 5.425 125.310 119.914 -0.048 0.000 2.470 340 V HA 0.053 4.172 4.120 -0.001 0.000 0.276 340 V C 0.961 177.016 176.094 -0.064 0.000 1.040 340 V CA -0.335 61.898 62.300 -0.111 0.000 1.008 340 V CB 0.261 32.020 31.823 -0.107 0.000 0.990 340 V HN 0.834 nan 8.190 nan 0.000 0.477 341 Q N 2.945 122.687 119.800 -0.097 0.000 2.333 341 Q HA -0.013 4.327 4.340 -0.001 0.000 0.299 341 Q C 1.450 177.404 176.000 -0.077 0.000 1.067 341 Q CA 0.327 56.112 55.803 -0.030 0.000 0.943 341 Q CB 0.385 29.175 28.738 0.086 0.000 1.233 341 Q HN 0.815 nan 8.270 nan 0.000 0.401 342 T N 2.619 117.211 114.554 0.064 0.000 2.653 342 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 342 T C 1.442 176.191 174.700 0.081 0.000 1.035 342 T CA 2.001 64.153 62.100 0.086 0.000 1.154 342 T CB -0.294 68.656 68.868 0.137 0.000 0.862 342 T HN 0.835 nan 8.240 nan 0.000 0.441 343 W N 0.568 121.934 121.300 0.109 0.000 2.342 343 W HA -0.081 4.579 4.660 -0.001 0.000 0.297 343 W C 1.777 178.384 176.519 0.147 0.000 1.213 343 W CA 0.394 57.806 57.345 0.112 0.000 1.251 343 W CB -1.206 28.318 29.460 0.108 0.000 1.136 343 W HN 0.249 nan 8.180 nan 0.000 0.526 344 F N 2.366 121.621 119.950 -1.158 0.000 2.664 344 F HA 0.135 4.661 4.527 -0.001 0.000 0.296 344 F C 2.600 178.123 175.800 -0.461 0.000 1.125 344 F CA 1.237 58.576 58.000 -1.101 0.000 1.444 344 F CB -0.388 37.667 39.000 -1.576 0.000 1.114 344 F HN -0.242 nan 8.300 nan 0.000 0.576 345 K N 0.919 121.181 120.400 -0.229 0.000 2.044 345 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 345 K C -0.921 175.655 176.600 -0.039 0.000 1.049 345 K CA 2.133 58.364 56.287 -0.094 0.000 0.927 345 K CB -1.137 31.395 32.500 0.054 0.000 0.713 345 K HN 0.150 nan 8.250 nan 0.000 0.443 346 P HA -0.112 nan 4.420 nan 0.000 0.218 346 P C 0.844 178.103 177.300 -0.068 0.000 1.149 346 P CA 0.901 64.018 63.100 0.028 0.000 0.817 346 P CB 0.117 31.820 31.700 0.004 0.000 0.785 347 L N -0.460 120.576 121.223 -0.311 0.000 2.056 347 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 347 L C 2.497 179.146 176.870 -0.368 0.000 1.078 347 L CA 1.996 56.584 54.840 -0.421 0.000 0.749 347 L CB -1.911 39.623 42.059 -0.875 0.000 0.901 347 L HN -0.093 nan 8.230 nan 0.000 0.433 348 A N -1.570 120.916 122.820 -0.557 0.000 1.902 348 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 348 A C 2.225 179.732 177.584 -0.129 0.000 1.181 348 A CA 1.527 53.382 52.037 -0.303 0.000 0.623 348 A CB -0.939 17.881 19.000 -0.300 0.000 0.818 348 A HN 0.394 nan 8.150 nan 0.000 0.443 349 Y N -0.085 120.199 120.300 -0.027 0.000 2.224 349 Y HA -0.075 4.475 4.550 -0.001 0.000 0.289 349 Y C 2.876 178.819 175.900 0.072 0.000 1.146 349 Y CA 0.725 58.844 58.100 0.031 0.000 1.182 349 Y CB -0.525 37.939 38.460 0.007 0.000 0.983 349 Y HN 0.338 nan 8.280 nan 0.000 0.524 350 A N -0.716 122.237 122.820 0.222 0.000 1.933 350 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 350 A C 2.120 179.931 177.584 0.377 0.000 1.175 350 A CA 1.419 53.612 52.037 0.260 0.000 0.628 350 A CB -1.265 17.861 19.000 0.211 0.000 0.814 350 A HN 0.489 nan 8.150 nan 0.000 0.444 351 F N 1.087 121.145 119.950 0.181 0.000 2.171 351 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 351 F C 1.965 177.688 175.800 -0.130 0.000 1.090 351 F CA 1.861 59.849 58.000 -0.019 0.000 1.293 351 F CB -0.066 38.901 39.000 -0.056 0.000 1.013 351 F HN 0.352 nan 8.300 nan 0.000 0.486 352 I N -2.504 118.123 120.570 0.095 0.000 3.030 352 I HA -0.015 4.155 4.170 -0.001 0.000 0.270 352 I C 1.502 177.633 176.117 0.024 0.000 1.211 352 I CA 0.943 62.261 61.300 0.030 0.000 1.479 352 I CB -0.375 37.684 38.000 0.099 0.000 1.105 352 I HN 0.077 nan 8.210 nan 0.000 0.447 353 L N 1.242 122.515 121.223 0.084 0.000 2.354 353 L HA 0.060 4.400 4.340 -0.001 0.000 0.212 353 L C 2.393 179.279 176.870 0.027 0.000 1.091 353 L CA 1.325 56.214 54.840 0.082 0.000 0.828 353 L CB -0.306 41.834 42.059 0.136 0.000 0.973 353 L HN 0.428 nan 8.230 nan 0.000 0.461 354 T N -3.480 111.107 114.554 0.055 0.000 3.069 354 T HA 0.181 4.531 4.350 -0.001 0.000 0.252 354 T C 0.911 175.617 174.700 0.011 0.000 1.053 354 T CA -0.365 61.791 62.100 0.094 0.000 0.964 354 T CB 0.151 69.181 68.868 0.270 0.000 1.005 354 T HN 0.060 nan 8.240 nan 0.000 0.532 355 R N 1.614 121.963 120.500 -0.252 0.000 2.500 355 R HA 0.330 4.670 4.340 -0.001 0.000 0.277 355 R C 1.611 177.749 176.300 -0.270 0.000 1.026 355 R CA -0.247 55.577 56.100 -0.459 0.000 1.058 355 R CB 0.959 30.719 30.300 -0.900 0.000 1.078 355 R HN 0.513 nan 8.270 nan 0.000 0.509 356 E N 0.467 120.531 120.200 -0.227 0.000 2.204 356 E HA -0.048 4.302 4.350 -0.001 0.000 0.194 356 E C -0.255 176.272 176.600 -0.121 0.000 0.989 356 E CA 0.726 57.034 56.400 -0.152 0.000 0.824 356 E CB 0.244 29.872 29.700 -0.119 0.000 0.756 356 E HN 0.229 nan 8.360 nan 0.000 0.477 357 S N 0.270 115.885 115.700 -0.141 0.000 2.578 357 S HA 0.580 5.049 4.470 -0.001 0.000 0.283 357 S C 0.090 174.668 174.600 -0.036 0.000 1.195 357 S CA -0.099 58.054 58.200 -0.079 0.000 1.050 357 S CB 1.510 64.662 63.200 -0.080 0.000 1.012 357 S HN 0.643 nan 8.310 nan 0.000 0.511 358 G N 1.139 109.958 108.800 0.033 0.000 2.712 358 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 358 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 358 G C -1.381 173.623 174.900 0.173 0.000 1.321 358 G CA -0.858 44.308 45.100 0.110 0.000 0.813 358 G HN 0.650 nan 8.290 nan 0.000 0.599 359 Y N 3.876 124.221 120.300 0.074 0.000 2.504 359 Y HA 0.568 5.118 4.550 -0.001 0.000 0.339 359 Y C -1.845 174.133 175.900 0.130 0.000 0.974 359 Y CA -2.970 55.168 58.100 0.063 0.000 1.232 359 Y CB 1.171 39.654 38.460 0.039 0.000 1.108 359 Y HN 0.537 nan 8.280 nan 0.000 0.509 360 P HA 0.155 nan 4.420 nan 0.000 0.278 360 P C -1.214 176.204 177.300 0.196 0.000 1.238 360 P CA -0.311 62.929 63.100 0.233 0.000 0.794 360 P CB 1.763 33.585 31.700 0.202 0.000 0.955 361 Q N 1.703 121.664 119.800 0.267 0.000 2.321 361 Q HA 0.431 4.771 4.340 -0.001 0.000 0.270 361 Q C -1.415 174.821 176.000 0.394 0.000 1.032 361 Q CA -0.875 55.107 55.803 0.299 0.000 0.784 361 Q CB 1.785 30.753 28.738 0.383 0.000 1.264 361 Q HN 0.195 nan 8.270 nan 0.000 0.448 362 V N 4.362 124.478 119.914 0.336 0.000 2.509 362 V HA 0.325 4.445 4.120 -0.001 0.000 0.284 362 V C -0.339 175.966 176.094 0.352 0.000 1.047 362 V CA -0.505 62.002 62.300 0.346 0.000 0.952 362 V CB 0.944 32.814 31.823 0.078 0.000 0.988 362 V HN 0.682 nan 8.190 nan 0.000 0.469 363 F N 4.435 124.511 119.950 0.211 0.000 2.411 363 F HA 0.330 4.857 4.527 -0.001 0.000 0.350 363 F C 0.719 176.526 175.800 0.012 0.000 1.114 363 F CA -1.346 56.716 58.000 0.103 0.000 1.135 363 F CB 0.804 39.892 39.000 0.146 0.000 1.120 363 F HN 0.602 nan 8.300 nan 0.000 0.495 364 Y N 4.910 124.858 120.300 -0.585 0.000 2.151 364 Y HA -0.133 4.417 4.550 -0.001 0.000 0.284 364 Y C 2.111 177.503 175.900 -0.847 0.000 1.166 364 Y CA 2.304 59.999 58.100 -0.675 0.000 1.163 364 Y CB -0.554 37.547 38.460 -0.599 0.000 0.974 364 Y HN 0.696 nan 8.280 nan 0.000 0.511 365 G N -0.642 107.298 108.800 -1.434 0.000 2.448 365 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 365 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 365 G C 1.246 175.940 174.900 -0.343 0.000 1.127 365 G CA 1.124 45.718 45.100 -0.842 0.000 0.766 365 G HN 0.409 nan 8.290 nan 0.000 0.552 366 D N 0.013 120.263 120.400 -0.250 0.000 2.183 366 D HA 0.020 4.659 4.640 -0.001 0.000 0.205 366 D C 2.580 178.756 176.300 -0.206 0.000 0.962 366 D CA 0.373 54.371 54.000 -0.004 0.000 0.849 366 D CB -0.083 40.871 40.800 0.257 0.000 0.978 366 D HN 0.137 nan 8.370 nan 0.000 0.488 367 M N -0.329 119.002 119.600 -0.448 0.000 2.099 367 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 367 M C 1.244 177.176 176.300 -0.613 0.000 1.067 367 M CA 1.337 56.232 55.300 -0.676 0.000 1.124 367 M CB -0.533 31.365 32.600 -1.168 0.000 1.353 367 M HN 0.093 nan 8.290 nan 0.000 0.410 368 Y N -0.317 119.765 120.300 -0.362 0.000 2.467 368 Y HA 0.503 5.053 4.550 -0.001 0.000 0.250 368 Y C 1.282 177.075 175.900 -0.177 0.000 1.155 368 Y CA -0.200 57.712 58.100 -0.313 0.000 1.249 368 Y CB -0.471 37.661 38.460 -0.546 0.000 1.146 368 Y HN 0.377 nan 8.280 nan 0.000 0.524 369 G N 0.803 109.585 108.800 -0.030 0.000 2.730 369 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.686 369 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.686 369 G C -0.233 174.711 174.900 0.072 0.000 1.343 369 G CA -0.508 44.609 45.100 0.029 0.000 0.826 369 G HN 0.392 nan 8.290 nan 0.000 0.582 370 T N -1.183 113.439 114.554 0.112 0.000 2.867 370 T HA 0.719 5.069 4.350 -0.001 0.000 0.282 370 T C 0.374 175.154 174.700 0.133 0.000 1.000 370 T CA -0.782 61.431 62.100 0.187 0.000 1.042 370 T CB 2.060 71.093 68.868 0.275 0.000 0.973 370 T HN 0.507 nan 8.240 nan 0.000 0.465 371 K N 2.195 122.692 120.400 0.162 0.000 2.969 371 K HA 0.296 4.616 4.320 -0.001 0.000 0.222 371 K C 0.997 177.445 176.600 -0.252 0.000 1.172 371 K CA -0.317 55.988 56.287 0.029 0.000 1.192 371 K CB 0.225 32.778 32.500 0.088 0.000 1.111 371 K HN 0.873 nan 8.250 nan 0.000 0.457 372 G N 0.308 108.815 108.800 -0.489 0.000 2.588 372 G HA2 0.100 4.060 3.960 -0.001 0.000 0.278 372 G HA3 0.100 4.060 3.960 -0.001 0.000 0.278 372 G C 0.717 175.327 174.900 -0.482 0.000 1.307 372 G CA -0.181 44.240 45.100 -1.132 0.000 1.016 372 G HN 0.221 nan 8.290 nan 0.000 0.503 373 T N -2.848 111.483 114.554 -0.371 0.000 3.085 373 T HA 0.309 4.658 4.350 -0.001 0.000 0.264 373 T C 1.145 175.790 174.700 -0.091 0.000 1.019 373 T CA 0.446 62.445 62.100 -0.167 0.000 0.910 373 T CB -0.239 68.562 68.868 -0.112 0.000 1.059 373 T HN 0.718 nan 8.240 nan 0.000 0.542 374 S N 2.165 117.815 115.700 -0.084 0.000 2.645 374 S HA 0.418 4.888 4.470 -0.001 0.000 0.266 374 S C -1.608 172.982 174.600 -0.018 0.000 1.258 374 S CA -1.034 57.148 58.200 -0.030 0.000 0.990 374 S CB 0.888 64.084 63.200 -0.006 0.000 0.967 374 S HN 0.173 nan 8.310 nan 0.000 0.556 375 P HA 0.211 nan 4.420 nan 0.000 0.261 375 P C -0.174 177.138 177.300 0.020 0.000 1.352 375 P CA 0.161 63.266 63.100 0.007 0.000 0.891 375 P CB -0.330 31.376 31.700 0.009 0.000 1.383 376 K N -0.878 119.537 120.400 0.025 0.000 2.972 376 K HA 0.267 4.587 4.320 -0.001 0.000 0.209 376 K C -0.096 176.535 176.600 0.053 0.000 1.128 376 K CA -0.568 55.744 56.287 0.042 0.000 1.024 376 K CB 0.486 33.014 32.500 0.046 0.000 0.754 376 K HN -0.222 nan 8.250 nan 0.000 0.454 377 E N 1.487 121.713 120.200 0.043 0.000 2.404 377 E HA 0.121 4.471 4.350 -0.001 0.000 0.261 377 E C 0.199 176.847 176.600 0.081 0.000 1.074 377 E CA -0.208 56.228 56.400 0.060 0.000 0.917 377 E CB 1.021 30.740 29.700 0.031 0.000 0.965 377 E HN 0.340 nan 8.360 nan 0.000 0.433 378 I N 4.817 125.454 120.570 0.112 0.000 2.533 378 I HA 0.041 4.210 4.170 -0.001 0.000 0.284 378 I C -1.666 174.502 176.117 0.084 0.000 1.109 378 I CA -1.389 59.980 61.300 0.115 0.000 1.412 378 I CB 0.372 38.470 38.000 0.165 0.000 1.396 378 I HN 0.144 nan 8.210 nan 0.000 0.543 379 P HA 0.040 nan 4.420 nan 0.000 0.276 379 P C -0.473 176.847 177.300 0.033 0.000 1.261 379 P CA -0.565 62.565 63.100 0.049 0.000 0.800 379 P CB 0.895 32.625 31.700 0.050 0.000 1.066 380 S N 0.431 116.144 115.700 0.022 0.000 2.465 380 S HA 0.143 4.612 4.470 -0.001 0.000 0.280 380 S C 0.787 175.378 174.600 -0.014 0.000 1.232 380 S CA -0.444 57.756 58.200 -0.001 0.000 1.066 380 S CB -1.204 62.011 63.200 0.025 0.000 0.929 380 S HN 0.302 nan 8.310 nan 0.000 0.494 381 L N 5.761 126.953 121.223 -0.051 0.000 2.910 381 L HA 0.229 4.568 4.340 -0.001 0.000 0.252 381 L C 2.035 178.844 176.870 -0.101 0.000 1.195 381 L CA -0.273 54.538 54.840 -0.049 0.000 1.003 381 L CB -0.083 41.964 42.059 -0.020 0.000 1.328 381 L HN 0.713 nan 8.230 nan 0.000 0.540 382 K N -0.987 119.340 120.400 -0.123 0.000 2.160 382 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 382 K C 0.743 177.301 176.600 -0.070 0.000 1.047 382 K CA 1.705 57.912 56.287 -0.133 0.000 0.930 382 K CB -0.134 32.311 32.500 -0.092 0.000 0.720 382 K HN 0.133 nan 8.250 nan 0.000 0.450 383 D N 0.890 121.268 120.400 -0.037 0.000 2.264 383 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 383 D C 1.371 177.655 176.300 -0.026 0.000 0.966 383 D CA 0.747 54.736 54.000 -0.019 0.000 0.864 383 D CB -0.086 40.711 40.800 -0.005 0.000 0.933 383 D HN 0.364 nan 8.370 nan 0.000 0.499 384 N N -0.121 118.555 118.700 -0.039 0.000 2.409 384 N HA 0.076 4.816 4.740 -0.001 0.000 0.174 384 N C 1.897 177.368 175.510 -0.064 0.000 1.037 384 N CA 0.187 53.216 53.050 -0.035 0.000 0.898 384 N CB 0.680 39.158 38.487 -0.014 0.000 1.010 384 N HN 0.247 nan 8.380 nan 0.000 0.445 385 I N 1.642 122.139 120.570 -0.122 0.000 2.400 385 I HA -0.082 4.088 4.170 -0.001 0.000 0.248 385 I C 2.020 178.051 176.117 -0.143 0.000 1.109 385 I CA 0.713 61.891 61.300 -0.204 0.000 1.425 385 I CB -0.088 37.665 38.000 -0.411 0.000 1.094 385 I HN -0.003 nan 8.210 nan 0.000 0.425 386 E N 0.999 121.139 120.200 -0.100 0.000 2.118 386 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 386 E C -0.642 175.943 176.600 -0.024 0.000 0.992 386 E CA 1.310 57.679 56.400 -0.051 0.000 0.804 386 E CB -0.967 28.731 29.700 -0.003 0.000 0.741 386 E HN 0.442 nan 8.360 nan 0.000 0.458 387 P HA -0.110 nan 4.420 nan 0.000 0.219 387 P C 1.187 178.474 177.300 -0.021 0.000 1.150 387 P CA 1.045 64.136 63.100 -0.015 0.000 0.814 387 P CB 0.040 31.723 31.700 -0.029 0.000 0.787 388 I N -1.701 118.851 120.570 -0.029 0.000 2.353 388 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 388 I C 2.147 178.269 176.117 0.008 0.000 1.119 388 I CA 1.039 62.334 61.300 -0.009 0.000 1.417 388 I CB -0.551 37.456 38.000 0.012 0.000 1.078 388 I HN -0.108 nan 8.210 nan 0.000 0.421 389 L N 0.756 121.972 121.223 -0.013 0.000 2.141 389 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 389 L C 2.619 179.502 176.870 0.022 0.000 1.094 389 L CA 1.300 56.138 54.840 -0.004 0.000 0.763 389 L CB -0.425 41.612 42.059 -0.038 0.000 0.908 389 L HN 0.218 nan 8.230 nan 0.000 0.437 390 K N 0.305 120.726 120.400 0.034 0.000 2.097 390 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 390 K C 2.141 178.823 176.600 0.137 0.000 1.050 390 K CA 1.191 57.522 56.287 0.074 0.000 0.938 390 K CB -0.044 32.510 32.500 0.090 0.000 0.718 390 K HN 0.254 nan 8.250 nan 0.000 0.442 391 A N 1.592 124.484 122.820 0.119 0.000 1.902 391 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 391 A C 2.151 179.804 177.584 0.116 0.000 1.181 391 A CA 1.703 53.837 52.037 0.162 0.000 0.623 391 A CB -0.589 18.420 19.000 0.017 0.000 0.818 391 A HN 0.409 nan 8.150 nan 0.000 0.443 392 R N -0.209 120.316 120.500 0.041 0.000 2.066 392 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 392 R C 2.305 178.580 176.300 -0.042 0.000 1.131 392 R CA 1.875 57.956 56.100 -0.032 0.000 0.955 392 R CB -0.276 30.017 30.300 -0.012 0.000 0.851 392 R HN 0.534 nan 8.270 nan 0.000 0.432 393 K N 0.220 120.641 120.400 0.034 0.000 2.025 393 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 393 K C 1.302 177.992 176.600 0.151 0.000 1.049 393 K CA 1.911 58.246 56.287 0.080 0.000 0.933 393 K CB 0.140 32.665 32.500 0.041 0.000 0.714 393 K HN 0.319 nan 8.250 nan 0.000 0.438 394 E N -1.765 118.453 120.200 0.030 0.000 2.389 394 E HA -0.018 4.332 4.350 -0.001 0.000 0.199 394 E C 0.805 177.194 176.600 -0.352 0.000 0.978 394 E CA 0.321 56.594 56.400 -0.212 0.000 0.912 394 E CB 0.451 29.843 29.700 -0.514 0.000 0.907 394 E HN 0.345 nan 8.360 nan 0.000 0.494 395 Y N -0.380 120.004 120.300 0.139 0.000 2.452 395 Y HA 0.363 4.912 4.550 -0.001 0.000 0.262 395 Y C 1.018 176.927 175.900 0.015 0.000 1.089 395 Y CA -0.325 57.816 58.100 0.068 0.000 1.262 395 Y CB 0.727 39.129 38.460 -0.097 0.000 1.236 395 Y HN -0.123 nan 8.280 nan 0.000 0.512 396 A N 0.886 123.655 122.820 -0.084 0.000 3.026 396 A HA 0.418 4.738 4.320 -0.001 0.000 0.272 396 A C -1.288 175.895 177.584 -0.669 0.000 1.782 396 A CA 0.355 52.222 52.037 -0.283 0.000 1.451 396 A CB -1.703 17.142 19.000 -0.260 0.000 1.081 396 A HN 0.348 nan 8.150 nan 0.000 0.611 397 Y N -0.302 120.015 120.300 0.028 0.000 2.588 397 Y HA 0.626 5.176 4.550 -0.001 0.000 0.343 397 Y C 0.725 176.639 175.900 0.022 0.000 1.065 397 Y CA -0.165 57.941 58.100 0.010 0.000 1.038 397 Y CB 1.733 40.188 38.460 -0.008 0.000 1.297 397 Y HN 1.092 nan 8.280 nan 0.000 0.467 398 G N 1.229 110.132 108.800 0.172 0.000 2.757 398 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.638 398 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.638 398 G C -3.158 171.768 174.900 0.044 0.000 1.344 398 G CA -1.544 43.620 45.100 0.106 0.000 0.855 398 G HN 0.443 nan 8.290 nan 0.000 0.537 399 P HA 0.176 nan 4.420 nan 0.000 0.261 399 P C -0.104 177.094 177.300 -0.169 0.000 1.173 399 P CA 0.579 63.637 63.100 -0.070 0.000 0.760 399 P CB 0.569 32.261 31.700 -0.015 0.000 0.783 400 Q N 2.805 122.455 119.800 -0.250 0.000 2.245 400 Q HA 0.269 4.609 4.340 -0.001 0.000 0.256 400 Q C -0.895 174.855 176.000 -0.418 0.000 0.942 400 Q CA -0.600 55.079 55.803 -0.207 0.000 0.896 400 Q CB 0.810 29.488 28.738 -0.101 0.000 1.272 400 Q HN 0.526 nan 8.270 nan 0.000 0.442 401 H N 2.875 122.020 119.070 0.126 0.000 2.727 401 H HA 0.283 4.838 4.556 -0.001 0.000 0.330 401 H C -1.258 174.136 175.328 0.111 0.000 0.986 401 H CA -0.733 55.369 56.048 0.091 0.000 1.251 401 H CB 1.513 31.384 29.762 0.182 0.000 1.493 401 H HN 0.638 nan 8.280 nan 0.000 0.515 402 D N 2.071 122.496 120.400 0.041 0.000 2.210 402 D HA 0.157 4.796 4.640 -0.001 0.000 0.249 402 D C -0.193 176.006 176.300 -0.168 0.000 1.062 402 D CA -0.007 54.041 54.000 0.081 0.000 0.891 402 D CB 1.109 41.936 40.800 0.044 0.000 1.186 402 D HN 0.490 nan 8.370 nan 0.000 0.432 403 Y N 1.071 121.519 120.300 0.247 0.000 2.501 403 Y HA 0.341 4.890 4.550 -0.001 0.000 0.331 403 Y C 0.075 176.123 175.900 0.246 0.000 0.950 403 Y CA -0.335 57.892 58.100 0.210 0.000 1.120 403 Y CB 0.235 38.798 38.460 0.172 0.000 1.154 403 Y HN 0.235 nan 8.280 nan 0.000 0.630 404 I N 2.039 122.794 120.570 0.308 0.000 2.234 404 I HA 0.138 4.308 4.170 -0.001 0.000 0.287 404 I C -0.228 176.026 176.117 0.227 0.000 1.131 404 I CA 0.147 61.628 61.300 0.302 0.000 1.335 404 I CB -0.059 38.103 38.000 0.270 0.000 1.511 404 I HN 0.346 nan 8.210 nan 0.000 0.588 405 D N 0.510 121.066 120.400 0.259 0.000 2.599 405 D HA 0.096 4.736 4.640 -0.001 0.000 0.249 405 D C 0.195 176.643 176.300 0.246 0.000 1.313 405 D CA -0.126 54.005 54.000 0.218 0.000 0.815 405 D CB 0.218 41.155 40.800 0.229 0.000 1.077 405 D HN 0.264 nan 8.370 nan 0.000 0.492 406 H N 0.332 119.486 119.070 0.140 0.000 2.974 406 H HA 0.232 4.788 4.556 -0.001 0.000 0.366 406 H C -2.343 173.051 175.328 0.108 0.000 1.155 406 H CA -1.540 54.577 56.048 0.115 0.000 1.186 406 H CB 2.954 32.790 29.762 0.124 0.000 1.799 406 H HN -0.303 nan 8.280 nan 0.000 0.541 407 P HA -0.063 nan 4.420 nan 0.000 0.225 407 P C 0.016 177.396 177.300 0.133 0.000 1.148 407 P CA 1.104 64.157 63.100 -0.078 0.000 0.779 407 P CB 0.894 32.486 31.700 -0.181 0.000 0.780 408 D N -0.938 119.700 120.400 0.397 0.000 3.084 408 D HA 0.051 4.691 4.640 -0.001 0.000 0.294 408 D C 0.353 176.882 176.300 0.382 0.000 1.165 408 D CA 0.430 54.673 54.000 0.405 0.000 1.008 408 D CB -0.079 40.953 40.800 0.386 0.000 1.266 408 D HN -0.115 nan 8.370 nan 0.000 0.449 409 V N 3.935 124.067 119.914 0.364 0.000 2.368 409 V HA 0.338 4.457 4.120 -0.001 0.000 0.266 409 V C 0.377 176.603 176.094 0.220 0.000 1.045 409 V CA -0.447 61.952 62.300 0.166 0.000 0.899 409 V CB 0.373 32.157 31.823 -0.064 0.000 1.006 409 V HN 0.097 nan 8.190 nan 0.000 0.470 410 I N 2.150 122.875 120.570 0.258 0.000 2.846 410 I HA 1.101 5.271 4.170 -0.001 0.000 0.307 410 I C 0.194 176.468 176.117 0.262 0.000 1.053 410 I CA -0.566 60.928 61.300 0.323 0.000 1.050 410 I CB 2.515 40.771 38.000 0.427 0.000 1.239 410 I HN 0.598 nan 8.210 nan 0.000 0.439 411 G N 2.394 111.383 108.800 0.315 0.000 2.645 411 G HA2 0.727 4.687 3.960 -0.001 0.000 0.292 411 G HA3 0.727 4.687 3.960 -0.001 0.000 0.292 411 G C -2.477 172.656 174.900 0.388 0.000 1.415 411 G CA -0.731 44.391 45.100 0.035 0.000 0.785 411 G HN 1.120 nan 8.290 nan 0.000 0.483 412 W N -1.024 120.357 121.300 0.135 0.000 3.153 412 W HA 0.701 5.360 4.660 -0.001 0.000 0.316 412 W C -0.469 176.088 176.519 0.062 0.000 1.255 412 W CA -0.690 56.751 57.345 0.159 0.000 1.192 412 W CB 0.757 30.251 29.460 0.057 0.000 1.400 412 W HN 0.912 nan 8.180 nan 0.000 0.568 413 T N -0.279 114.445 114.554 0.283 0.000 2.916 413 T HA 0.821 5.171 4.350 -0.001 0.000 0.292 413 T C -0.896 173.938 174.700 0.223 0.000 1.064 413 T CA -1.135 61.052 62.100 0.145 0.000 1.011 413 T CB 2.145 71.072 68.868 0.097 0.000 1.152 413 T HN 0.636 nan 8.240 nan 0.000 0.510 414 R N 1.246 121.852 120.500 0.178 0.000 2.532 414 R HA 0.358 4.697 4.340 -0.001 0.000 0.297 414 R C 0.428 176.838 176.300 0.184 0.000 0.984 414 R CA -0.565 55.622 56.100 0.146 0.000 0.884 414 R CB 1.662 32.025 30.300 0.105 0.000 1.182 414 R HN 0.895 nan 8.270 nan 0.000 0.442 415 E N 1.152 121.456 120.200 0.173 0.000 2.274 415 E HA 0.060 4.409 4.350 -0.001 0.000 0.194 415 E C 0.533 177.244 176.600 0.185 0.000 0.996 415 E CA 0.702 57.211 56.400 0.182 0.000 0.840 415 E CB 0.195 29.989 29.700 0.156 0.000 0.772 415 E HN 0.908 nan 8.360 nan 0.000 0.491 416 G N 2.310 111.209 108.800 0.166 0.000 2.730 416 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.686 416 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.686 416 G C -0.987 173.992 174.900 0.131 0.000 1.343 416 G CA -0.233 44.967 45.100 0.165 0.000 0.826 416 G HN 0.248 nan 8.290 nan 0.000 0.582 417 D N -2.605 117.856 120.400 0.101 0.000 2.752 417 D HA 0.634 5.274 4.640 -0.001 0.000 0.313 417 D C 1.375 177.679 176.300 0.006 0.000 1.225 417 D CA 0.466 54.502 54.000 0.059 0.000 0.976 417 D CB 0.370 41.209 40.800 0.064 0.000 1.443 417 D HN 1.226 nan 8.370 nan 0.000 0.515 418 S N -0.896 114.801 115.700 -0.005 0.000 2.500 418 S HA -0.167 4.303 4.470 -0.001 0.000 0.239 418 S C 1.650 176.204 174.600 -0.077 0.000 0.989 418 S CA 1.211 59.394 58.200 -0.029 0.000 0.951 418 S CB -1.002 62.188 63.200 -0.016 0.000 0.759 418 S HN 0.608 nan 8.310 nan 0.000 0.523 419 S N 1.249 116.874 115.700 -0.124 0.000 2.447 419 S HA 0.371 4.840 4.470 -0.001 0.000 0.233 419 S C 0.665 175.109 174.600 -0.261 0.000 1.006 419 S CA 0.242 58.314 58.200 -0.213 0.000 0.957 419 S CB -0.451 62.553 63.200 -0.328 0.000 0.773 419 S HN 1.168 nan 8.310 nan 0.000 0.507 420 A N -0.243 122.438 122.820 -0.231 0.000 2.497 420 A HA 0.840 5.160 4.320 -0.001 0.000 0.280 420 A C 0.768 178.290 177.584 -0.104 0.000 1.065 420 A CA -0.235 51.679 52.037 -0.204 0.000 0.781 420 A CB 0.545 19.360 19.000 -0.309 0.000 1.289 420 A HN 0.596 nan 8.150 nan 0.000 0.415 421 A N 2.149 124.930 122.820 -0.065 0.000 1.986 421 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 421 A C 1.495 179.090 177.584 0.018 0.000 1.171 421 A CA 1.985 54.013 52.037 -0.014 0.000 0.640 421 A CB -0.253 18.743 19.000 -0.007 0.000 0.811 421 A HN 0.696 nan 8.150 nan 0.000 0.451 422 K N 0.505 120.907 120.400 0.003 0.000 2.440 422 K HA 0.129 4.449 4.320 -0.001 0.000 0.206 422 K C 0.275 176.933 176.600 0.096 0.000 1.025 422 K CA 0.321 56.645 56.287 0.062 0.000 1.135 422 K CB 0.375 32.925 32.500 0.083 0.000 0.856 422 K HN 0.577 nan 8.250 nan 0.000 0.502 423 S N 0.398 116.127 115.700 0.049 0.000 2.600 423 S HA 0.589 5.058 4.470 -0.001 0.000 0.265 423 S C 0.585 175.280 174.600 0.157 0.000 1.325 423 S CA -0.026 58.252 58.200 0.131 0.000 1.002 423 S CB 1.243 64.525 63.200 0.137 0.000 0.921 423 S HN 0.362 nan 8.310 nan 0.000 0.554 424 G N -0.145 108.750 108.800 0.159 0.000 2.453 424 G HA2 0.460 4.420 3.960 -0.001 0.000 0.665 424 G HA3 0.460 4.420 3.960 -0.001 0.000 0.665 424 G C -1.469 173.291 174.900 -0.234 0.000 1.411 424 G CA -0.504 44.623 45.100 0.045 0.000 0.889 424 G HN 1.876 nan 8.290 nan 0.000 0.651 425 L N -1.814 119.341 121.223 -0.113 0.000 2.775 425 L HA 1.059 5.398 4.340 -0.001 0.000 0.263 425 L C -0.282 176.614 176.870 0.044 0.000 1.017 425 L CA -0.755 53.961 54.840 -0.207 0.000 0.891 425 L CB 1.427 43.379 42.059 -0.179 0.000 1.482 425 L HN 2.369 nan 8.230 nan 0.000 0.410 426 A N 0.687 123.456 122.820 -0.085 0.000 2.411 426 A HA 0.978 5.298 4.320 -0.001 0.000 0.285 426 A C -0.553 176.754 177.584 -0.462 0.000 1.129 426 A CA 0.129 51.895 52.037 -0.453 0.000 0.736 426 A CB 0.962 19.174 19.000 -1.312 0.000 1.186 426 A HN 1.556 nan 8.150 nan 0.000 0.445 427 A N 2.521 124.947 122.820 -0.657 0.000 2.324 427 A HA 0.886 5.205 4.320 -0.001 0.000 0.330 427 A C -0.792 176.318 177.584 -0.791 0.000 1.165 427 A CA -0.441 51.140 52.037 -0.761 0.000 0.813 427 A CB 0.816 19.161 19.000 -1.092 0.000 1.197 427 A HN 0.898 nan 8.150 nan 0.000 0.484 428 L N 2.502 123.448 121.223 -0.461 0.000 2.455 428 L HA 0.665 5.004 4.340 -0.001 0.000 0.264 428 L C -0.830 175.958 176.870 -0.136 0.000 0.968 428 L CA -0.513 54.171 54.840 -0.259 0.000 0.827 428 L CB 2.043 44.064 42.059 -0.064 0.000 1.317 428 L HN 0.839 nan 8.230 nan 0.000 0.407 429 I N -0.694 119.863 120.570 -0.021 0.000 2.865 429 I HA 0.841 5.011 4.170 -0.001 0.000 0.302 429 I C -0.903 175.318 176.117 0.173 0.000 1.140 429 I CA -0.489 60.857 61.300 0.076 0.000 1.021 429 I CB 2.640 40.705 38.000 0.108 0.000 1.233 429 I HN 0.493 nan 8.210 nan 0.000 0.427 430 T N 1.371 116.058 114.554 0.223 0.000 2.993 430 T HA 0.267 4.617 4.350 -0.001 0.000 0.312 430 T C -0.455 174.515 174.700 0.449 0.000 1.115 430 T CA -0.412 61.866 62.100 0.296 0.000 1.027 430 T CB 1.418 70.416 68.868 0.217 0.000 1.116 430 T HN 0.892 nan 8.240 nan 0.000 0.464 431 D N 2.421 123.119 120.400 0.496 0.000 2.325 431 D HA 0.304 4.943 4.640 -0.001 0.000 0.225 431 D C 0.849 177.394 176.300 0.409 0.000 1.096 431 D CA -0.051 54.342 54.000 0.656 0.000 0.844 431 D CB 0.259 41.353 40.800 0.490 0.000 0.925 431 D HN 0.681 nan 8.370 nan 0.000 0.513 432 G N -0.255 108.712 108.800 0.278 0.000 2.933 432 G HA2 0.431 4.390 3.960 -0.001 0.000 0.203 432 G HA3 0.431 4.390 3.960 -0.001 0.000 0.203 432 G C -2.901 172.069 174.900 0.117 0.000 1.170 432 G CA -0.941 44.243 45.100 0.140 0.000 0.880 432 G HN -0.074 nan 8.290 nan 0.000 0.573 433 P HA 0.271 nan 4.420 nan 0.000 0.267 433 P C 0.473 177.827 177.300 0.088 0.000 1.200 433 P CA 0.527 63.673 63.100 0.076 0.000 0.772 433 P CB 0.928 32.669 31.700 0.069 0.000 0.855 434 G N 0.558 109.404 108.800 0.077 0.000 2.531 434 G HA2 0.641 4.600 3.960 -0.001 0.000 0.253 434 G HA3 0.641 4.600 3.960 -0.001 0.000 0.253 434 G C 0.028 174.960 174.900 0.053 0.000 1.439 434 G CA -0.180 44.967 45.100 0.079 0.000 1.056 434 G HN 0.768 nan 8.290 nan 0.000 0.555 435 G N -1.774 107.065 108.800 0.066 0.000 2.373 435 G HA2 0.539 4.499 3.960 -0.001 0.000 0.250 435 G HA3 0.539 4.499 3.960 -0.001 0.000 0.250 435 G C -0.540 174.375 174.900 0.024 0.000 1.304 435 G CA 0.627 45.756 45.100 0.049 0.000 0.948 435 G HN 1.836 nan 8.290 nan 0.000 0.474 436 S N -0.877 114.767 115.700 -0.094 0.000 2.599 436 S HA 0.850 5.320 4.470 -0.001 0.000 0.287 436 S C -0.988 173.491 174.600 -0.201 0.000 1.105 436 S CA -0.458 57.560 58.200 -0.302 0.000 0.899 436 S CB 2.716 65.490 63.200 -0.709 0.000 1.100 436 S HN 0.951 nan 8.310 nan 0.000 0.482 437 K N 0.689 120.974 120.400 -0.192 0.000 2.535 437 K HA 0.372 4.692 4.320 -0.001 0.000 0.251 437 K C -1.237 175.308 176.600 -0.091 0.000 0.942 437 K CA -0.514 55.709 56.287 -0.106 0.000 0.798 437 K CB 1.778 34.237 32.500 -0.068 0.000 1.267 437 K HN 0.755 nan 8.250 nan 0.000 0.434 438 R N 3.375 123.851 120.500 -0.040 0.000 2.308 438 R HA 0.379 4.719 4.340 -0.001 0.000 0.305 438 R C -0.552 175.786 176.300 0.064 0.000 1.053 438 R CA -0.196 55.942 56.100 0.064 0.000 0.957 438 R CB 0.802 31.188 30.300 0.144 0.000 1.022 438 R HN 0.448 nan 8.270 nan 0.000 0.461 439 M N 2.210 121.794 119.600 -0.026 0.000 2.501 439 M HA 0.191 4.671 4.480 -0.001 0.000 0.293 439 M C -1.185 174.724 176.300 -0.651 0.000 1.192 439 M CA -0.833 54.085 55.300 -0.636 0.000 0.886 439 M CB 1.731 33.891 32.600 -0.732 0.000 1.710 439 M HN 0.366 nan 8.290 nan 0.000 0.457 440 Y N 1.445 120.980 120.300 -1.275 0.000 2.480 440 Y HA 0.541 5.091 4.550 -0.000 0.000 0.341 440 Y C 0.421 176.002 175.900 -0.531 0.000 1.031 440 Y CA -0.196 57.122 58.100 -1.303 0.000 1.295 440 Y CB 0.892 38.528 38.460 -1.374 0.000 1.162 440 Y HN 0.808 nan 8.280 nan 0.000 0.523 441 A N 4.469 126.819 122.820 -0.784 0.000 2.348 441 A HA 0.538 4.858 4.320 -0.001 0.000 0.224 441 A C 0.885 178.121 177.584 -0.580 0.000 1.227 441 A CA 0.396 52.136 52.037 -0.494 0.000 0.885 441 A CB -0.769 17.964 19.000 -0.446 0.000 0.933 441 A HN 1.590 nan 8.150 nan 0.000 0.506 442 G N -1.162 106.837 108.800 -1.336 0.000 3.233 442 G HA2 0.053 4.013 3.960 -0.001 0.000 0.686 442 G HA3 0.053 4.013 3.960 -0.001 0.000 0.686 442 G C 0.056 174.734 174.900 -0.370 0.000 1.153 442 G CA -0.175 44.418 45.100 -0.844 0.000 0.853 442 G HN 0.810 nan 8.290 nan 0.000 0.582 443 L N 2.096 123.299 121.223 -0.033 0.000 2.187 443 L HA 0.008 4.348 4.340 -0.001 0.000 0.213 443 L C 2.834 179.742 176.870 0.063 0.000 1.100 443 L CA 3.017 57.922 54.840 0.107 0.000 0.765 443 L CB -0.293 41.891 42.059 0.208 0.000 0.904 443 L HN 0.847 nan 8.230 nan 0.000 0.437 444 K N -1.773 118.665 120.400 0.064 0.000 2.442 444 K HA -0.101 4.218 4.320 -0.001 0.000 0.198 444 K C 0.771 177.426 176.600 0.092 0.000 1.044 444 K CA 1.435 57.770 56.287 0.081 0.000 0.948 444 K CB -0.400 32.157 32.500 0.094 0.000 0.762 444 K HN 0.367 nan 8.250 nan 0.000 0.472 445 N N 0.934 119.675 118.700 0.069 0.000 2.214 445 N HA 0.125 4.865 4.740 -0.001 0.000 0.214 445 N C -0.375 175.147 175.510 0.019 0.000 1.132 445 N CA 0.136 53.254 53.050 0.112 0.000 0.856 445 N CB 0.923 39.530 38.487 0.199 0.000 1.020 445 N HN 0.267 nan 8.380 nan 0.000 0.509 446 A N 0.155 122.980 122.820 0.008 0.000 2.540 446 A HA 0.422 4.742 4.320 -0.001 0.000 0.239 446 A C 1.482 179.072 177.584 0.010 0.000 1.061 446 A CA 0.946 52.980 52.037 -0.005 0.000 0.758 446 A CB -0.287 18.730 19.000 0.029 0.000 0.991 446 A HN 0.453 nan 8.150 nan 0.000 0.502 447 G N 1.547 110.338 108.800 -0.015 0.000 2.199 447 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.254 447 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.254 447 G C 0.090 175.007 174.900 0.028 0.000 0.982 447 G CA 0.627 45.731 45.100 0.006 0.000 0.632 447 G HN 0.898 nan 8.290 nan 0.000 0.529 448 E N 0.407 120.631 120.200 0.040 0.000 2.349 448 E HA 0.539 4.888 4.350 -0.001 0.000 0.262 448 E C -0.253 176.421 176.600 0.124 0.000 1.088 448 E CA 0.054 56.540 56.400 0.143 0.000 0.899 448 E CB 0.771 30.669 29.700 0.330 0.000 1.044 448 E HN 0.105 nan 8.360 nan 0.000 0.420 449 T N 1.773 116.484 114.554 0.262 0.000 2.770 449 T HA 0.286 4.635 4.350 -0.001 0.000 0.283 449 T C -1.185 173.845 174.700 0.550 0.000 0.988 449 T CA -0.670 61.591 62.100 0.268 0.000 0.957 449 T CB 0.235 69.211 68.868 0.180 0.000 0.930 449 T HN 0.253 nan 8.240 nan 0.000 0.443 450 W N 3.477 124.878 121.300 0.167 0.000 2.578 450 W HA 0.625 5.285 4.660 -0.000 0.000 0.346 450 W C -0.331 176.411 176.519 0.372 0.000 1.075 450 W CA -1.800 55.691 57.345 0.245 0.000 1.233 450 W CB 0.626 30.232 29.460 0.243 0.000 1.358 450 W HN 0.692 nan 8.180 nan 0.000 0.574 451 Y N -0.680 119.832 120.300 0.354 0.000 2.602 451 Y HA 0.539 5.089 4.550 -0.001 0.000 0.342 451 Y C -0.432 175.479 175.900 0.018 0.000 1.029 451 Y CA -1.551 56.696 58.100 0.246 0.000 1.080 451 Y CB 1.224 39.740 38.460 0.093 0.000 1.284 451 Y HN 0.278 nan 8.280 nan 0.000 0.485 452 D N 2.773 122.984 120.400 -0.315 0.000 2.359 452 D HA 0.056 4.696 4.640 -0.001 0.000 0.250 452 D C 0.694 176.675 176.300 -0.532 0.000 1.264 452 D CA 0.194 53.773 54.000 -0.701 0.000 0.911 452 D CB 0.638 41.076 40.800 -0.604 0.000 1.056 452 D HN 0.830 nan 8.370 nan 0.000 0.499 453 I N 3.003 123.131 120.570 -0.736 0.000 2.567 453 I HA -0.249 3.921 4.170 -0.001 0.000 0.257 453 I C 1.886 177.886 176.117 -0.194 0.000 1.184 453 I CA 1.366 62.372 61.300 -0.489 0.000 1.451 453 I CB 0.162 37.862 38.000 -0.499 0.000 1.089 453 I HN 0.505 nan 8.210 nan 0.000 0.441 454 T N -2.549 111.878 114.554 -0.211 0.000 3.023 454 T HA 0.106 4.456 4.350 -0.001 0.000 0.266 454 T C 1.643 176.304 174.700 -0.065 0.000 1.093 454 T CA 0.666 62.695 62.100 -0.117 0.000 1.129 454 T CB -0.031 68.764 68.868 -0.123 0.000 0.899 454 T HN 0.544 nan 8.240 nan 0.000 0.491 455 G N 1.632 110.394 108.800 -0.063 0.000 2.184 455 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.264 455 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.264 455 G C 0.928 175.821 174.900 -0.012 0.000 0.975 455 G CA 0.387 45.483 45.100 -0.006 0.000 0.642 455 G HN 0.511 nan 8.290 nan 0.000 0.536 456 N N 0.074 118.750 118.700 -0.039 0.000 2.244 456 N HA -0.006 4.734 4.740 -0.001 0.000 0.183 456 N C 1.234 176.746 175.510 0.003 0.000 1.016 456 N CA 1.008 54.050 53.050 -0.013 0.000 0.866 456 N CB -0.018 38.459 38.487 -0.016 0.000 0.980 456 N HN 0.596 nan 8.380 nan 0.000 0.430 457 R N -0.509 119.985 120.500 -0.010 0.000 2.670 457 R HA 0.271 4.610 4.340 -0.001 0.000 0.289 457 R C 0.559 176.890 176.300 0.052 0.000 0.965 457 R CA -0.259 55.862 56.100 0.035 0.000 0.899 457 R CB 1.569 31.919 30.300 0.085 0.000 1.173 457 R HN 0.051 nan 8.270 nan 0.000 0.456 458 S N -0.689 115.051 115.700 0.066 0.000 2.540 458 S HA -0.013 4.457 4.470 -0.001 0.000 0.218 458 S C 0.362 175.024 174.600 0.104 0.000 0.977 458 S CA -0.393 57.854 58.200 0.077 0.000 0.918 458 S CB -0.093 63.136 63.200 0.048 0.000 0.806 458 S HN 0.670 nan 8.310 nan 0.000 0.496 459 D N 2.455 122.928 120.400 0.122 0.000 2.283 459 D HA 0.309 4.948 4.640 -0.001 0.000 0.248 459 D C 0.193 176.636 176.300 0.239 0.000 1.072 459 D CA -0.212 53.864 54.000 0.126 0.000 0.929 459 D CB 1.224 42.056 40.800 0.052 0.000 1.182 459 D HN 0.255 nan 8.370 nan 0.000 0.433 460 T N -2.146 112.521 114.554 0.188 0.000 2.944 460 T HA 0.582 4.932 4.350 -0.001 0.000 0.284 460 T C -0.033 174.743 174.700 0.128 0.000 1.010 460 T CA -0.907 61.341 62.100 0.247 0.000 1.025 460 T CB 1.359 70.347 68.868 0.200 0.000 1.079 460 T HN 0.282 nan 8.240 nan 0.000 0.516 461 V N 1.541 121.518 119.914 0.106 0.000 2.487 461 V HA 0.575 4.695 4.120 -0.001 0.000 0.298 461 V C -0.280 175.740 176.094 -0.123 0.000 1.028 461 V CA -1.001 61.219 62.300 -0.133 0.000 0.860 461 V CB 1.713 33.270 31.823 -0.442 0.000 0.991 461 V HN 0.975 nan 8.190 nan 0.000 0.427 462 K N 4.983 125.281 120.400 -0.171 0.000 2.248 462 K HA 0.538 4.857 4.320 -0.001 0.000 0.281 462 K C -0.659 175.789 176.600 -0.253 0.000 1.054 462 K CA -0.171 56.028 56.287 -0.148 0.000 0.903 462 K CB 0.584 33.031 32.500 -0.089 0.000 1.077 462 K HN 0.591 nan 8.250 nan 0.000 0.474 463 I N 4.121 124.514 120.570 -0.295 0.000 2.471 463 I HA 0.178 4.348 4.170 -0.001 0.000 0.286 463 I C 1.234 177.253 176.117 -0.163 0.000 1.079 463 I CA -0.207 60.896 61.300 -0.329 0.000 1.398 463 I CB 0.995 38.733 38.000 -0.437 0.000 1.403 463 I HN 0.733 nan 8.210 nan 0.000 0.530 464 G N 3.197 111.931 108.800 -0.109 0.000 2.684 464 G HA2 0.094 4.054 3.960 -0.001 0.000 0.255 464 G HA3 0.094 4.054 3.960 -0.001 0.000 0.255 464 G C 1.035 175.937 174.900 0.003 0.000 1.219 464 G CA -0.012 45.066 45.100 -0.036 0.000 0.901 464 G HN 0.760 nan 8.290 nan 0.000 0.548 465 S N -0.858 114.852 115.700 0.017 0.000 2.474 465 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 465 S C 1.314 175.961 174.600 0.078 0.000 0.997 465 S CA 1.510 59.731 58.200 0.035 0.000 0.949 465 S CB -0.081 63.133 63.200 0.023 0.000 0.766 465 S HN 0.671 nan 8.310 nan 0.000 0.517 466 D N -0.113 120.360 120.400 0.123 0.000 2.340 466 D HA 0.295 4.935 4.640 -0.001 0.000 0.217 466 D C 1.345 177.875 176.300 0.384 0.000 1.081 466 D CA 0.424 54.562 54.000 0.230 0.000 0.842 466 D CB -0.509 40.420 40.800 0.215 0.000 0.934 466 D HN 0.518 nan 8.370 nan 0.000 0.511 467 G N -0.497 108.427 108.800 0.207 0.000 2.176 467 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.253 467 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.253 467 G C -0.395 174.469 174.900 -0.060 0.000 0.979 467 G CA -0.079 45.038 45.100 0.030 0.000 0.641 467 G HN 0.222 nan 8.290 nan 0.000 0.530 468 W N 0.280 121.557 121.300 -0.039 0.000 2.449 468 W HA 0.662 5.322 4.660 0.000 0.000 0.331 468 W C 0.618 176.993 176.519 -0.239 0.000 1.119 468 W CA 0.457 57.760 57.345 -0.070 0.000 1.240 468 W CB 1.875 31.327 29.460 -0.014 0.000 1.251 468 W HN 0.556 nan 8.180 nan 0.000 0.576 469 G N 0.865 109.594 108.800 -0.119 0.000 2.659 469 G HA2 0.464 4.424 3.960 -0.001 0.000 0.296 469 G HA3 0.464 4.424 3.960 -0.001 0.000 0.296 469 G C -1.886 172.534 174.900 -0.800 0.000 1.369 469 G CA -0.857 43.861 45.100 -0.636 0.000 0.937 469 G HN 0.374 nan 8.290 nan 0.000 0.485 470 E N 0.910 120.631 120.200 -0.799 0.000 2.055 470 E HA 0.490 4.839 4.350 -0.001 0.000 0.274 470 E C -1.036 175.055 176.600 -0.848 0.000 0.949 470 E CA -0.557 55.480 56.400 -0.605 0.000 0.775 470 E CB 0.486 29.983 29.700 -0.339 0.000 1.097 470 E HN 0.218 nan 8.360 nan 0.000 0.404 471 F N 2.727 122.432 119.950 -0.407 0.000 2.399 471 F HA 0.399 4.926 4.527 -0.001 0.000 0.328 471 F C 0.791 176.338 175.800 -0.422 0.000 1.084 471 F CA -0.548 57.171 58.000 -0.468 0.000 1.053 471 F CB 1.113 39.874 39.000 -0.398 0.000 1.209 471 F HN 0.419 nan 8.300 nan 0.000 0.502 472 H N 0.365 119.488 119.070 0.088 0.000 2.731 472 H HA 0.753 5.309 4.556 -0.001 0.000 0.368 472 H C -1.188 174.279 175.328 0.232 0.000 1.168 472 H CA -0.913 55.219 56.048 0.139 0.000 1.181 472 H CB 2.632 32.455 29.762 0.102 0.000 1.743 472 H HN 0.477 nan 8.280 nan 0.000 0.547 473 V N 2.388 122.456 119.914 0.256 0.000 2.932 473 V HA 0.193 4.312 4.120 -0.001 0.000 0.307 473 V C -0.911 175.267 176.094 0.141 0.000 1.147 473 V CA -0.826 61.580 62.300 0.176 0.000 0.951 473 V CB 2.214 34.107 31.823 0.117 0.000 1.031 473 V HN 0.733 nan 8.190 nan 0.000 0.426 474 N N 2.768 121.537 118.700 0.116 0.000 2.347 474 N HA 0.290 5.029 4.740 -0.001 0.000 0.253 474 N C -0.742 174.828 175.510 0.101 0.000 1.274 474 N CA -0.343 52.765 53.050 0.097 0.000 0.941 474 N CB 0.385 38.919 38.487 0.079 0.000 1.200 474 N HN 0.669 nan 8.380 nan 0.000 0.514 475 D N -0.117 120.334 120.400 0.084 0.000 2.458 475 D HA 0.152 4.791 4.640 -0.001 0.000 0.243 475 D C 1.005 177.374 176.300 0.116 0.000 1.146 475 D CA 0.583 54.632 54.000 0.083 0.000 0.877 475 D CB 0.003 40.828 40.800 0.042 0.000 1.176 475 D HN 0.677 nan 8.370 nan 0.000 0.461 476 G N 1.370 110.273 108.800 0.172 0.000 2.390 476 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.299 476 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.299 476 G C 0.430 175.555 174.900 0.375 0.000 1.002 476 G CA 1.028 46.335 45.100 0.344 0.000 0.979 476 G HN 0.569 nan 8.290 nan 0.000 0.513 477 S N -2.317 113.525 115.700 0.236 0.000 2.810 477 S HA 0.839 5.309 4.470 -0.001 0.000 0.315 477 S C -0.488 174.163 174.600 0.085 0.000 1.138 477 S CA 0.073 58.364 58.200 0.152 0.000 0.889 477 S CB 2.349 65.615 63.200 0.109 0.000 1.236 477 S HN 1.486 nan 8.310 nan 0.000 0.548 478 V N 0.990 120.922 119.914 0.029 0.000 2.841 478 V HA 0.856 4.975 4.120 -0.001 0.000 0.310 478 V C -1.277 174.783 176.094 -0.058 0.000 1.090 478 V CA -0.097 62.189 62.300 -0.023 0.000 0.930 478 V CB 1.973 33.766 31.823 -0.049 0.000 1.014 478 V HN 0.837 nan 8.190 nan 0.000 0.425 479 S N 6.139 121.780 115.700 -0.099 0.000 2.548 479 S HA 0.720 5.189 4.470 -0.001 0.000 0.276 479 S C -1.026 173.404 174.600 -0.282 0.000 1.129 479 S CA -0.393 57.682 58.200 -0.209 0.000 0.931 479 S CB 1.523 64.644 63.200 -0.132 0.000 1.068 479 S HN 0.650 nan 8.310 nan 0.000 0.480 480 I N 3.507 123.827 120.570 -0.416 0.000 2.476 480 I HA 0.333 4.503 4.170 -0.001 0.000 0.281 480 I C -1.437 174.385 176.117 -0.492 0.000 1.040 480 I CA -0.554 60.529 61.300 -0.363 0.000 1.094 480 I CB 0.989 38.821 38.000 -0.279 0.000 1.219 480 I HN 0.552 nan 8.210 nan 0.000 0.450 481 Y N 5.824 125.986 120.300 -0.230 0.000 2.304 481 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 481 Y C 0.424 176.103 175.900 -0.368 0.000 1.123 481 Y CA -0.613 57.401 58.100 -0.143 0.000 1.218 481 Y CB 1.411 40.040 38.460 0.283 0.000 1.207 481 Y HN 0.338 nan 8.280 nan 0.000 0.495 482 V N 0.376 119.940 119.914 -0.583 0.000 3.130 482 V HA 0.484 4.603 4.120 -0.001 0.000 0.310 482 V C -0.706 174.790 176.094 -0.996 0.000 1.158 482 V CA -1.490 60.113 62.300 -1.162 0.000 1.029 482 V CB 1.791 32.678 31.823 -1.560 0.000 1.057 482 V HN 0.752 nan 8.190 nan 0.000 0.436 483 Q N 1.758 120.848 119.800 -1.184 0.000 2.330 483 Q HA 0.231 4.571 4.340 -0.001 0.000 0.279 483 Q C 0.182 176.206 176.000 0.041 0.000 1.024 483 Q CA 0.075 55.599 55.803 -0.466 0.000 0.900 483 Q CB 0.669 29.292 28.738 -0.192 0.000 1.221 483 Q HN 0.764 nan 8.270 nan 0.000 0.396 484 K N 0.000 120.535 120.400 0.226 0.000 2.780 484 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 484 K CA 0.000 56.398 56.287 0.186 0.000 0.838 484 K CB 0.000 32.570 32.500 0.117 0.000 1.064 484 K HN 0.000 nan 8.250 nan 0.000 0.543