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 3htv_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQHNVVAGVD XGATHIRFCL RTAEGETLHC EKKRTAEVIA PGLVSGIGEX DATA SEQUENCE IDEQLRRFNA RCHGLVXGFP ALVSKDKRTI ISTPNLPLTA ADLYDLADKL DATA SEQUENCE ENTLNCPVEF SRDVNLQLSW DVVENRLTQQ LVLAAYLGTG XGFAVWXNGA DATA SEQUENCE PWTGAHGVAG EXXXXXXXXX XXXXXXXXXX XXETNCSGXA LRRWYEQQPR DATA SEQUENCE NYPLRDLFVH AENAPFVQSL LENAARAIAT SINLFDPDAV ILGGGVXDXP DATA SEQUENCE AFPRETLVAX TQKYLRRPLP HQVVRFIAAS SSDFNGAQGA AILAHQRFLP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.582 176.600 -0.030 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 4 Q N 2.433 122.195 119.800 -0.063 0.000 2.432 4 Q HA 0.241 4.582 4.340 0.000 0.000 0.264 4 Q C -0.301 175.580 176.000 -0.198 0.000 1.035 4 Q CA 0.559 56.340 55.803 -0.037 0.000 0.908 4 Q CB 0.437 29.170 28.738 -0.007 0.000 1.280 4 Q HN 0.704 nan 8.270 nan 0.000 0.455 5 H N 1.681 120.796 119.070 0.075 0.000 2.865 5 H HA 0.314 4.870 4.556 0.000 0.000 0.362 5 H C -0.755 174.626 175.328 0.089 0.000 1.114 5 H CA -0.645 55.444 56.048 0.068 0.000 1.208 5 H CB 1.528 31.328 29.762 0.064 0.000 1.727 5 H HN 0.489 nan 8.280 nan 0.000 0.534 6 N N 2.313 121.129 118.700 0.193 0.000 2.425 6 N HA 0.313 5.053 4.740 0.000 0.000 0.268 6 N C -0.107 175.487 175.510 0.139 0.000 0.991 6 N CA -0.246 52.919 53.050 0.191 0.000 0.931 6 N CB 2.626 41.151 38.487 0.062 0.000 1.130 6 N HN 0.371 nan 8.380 nan 0.000 0.493 7 V N -0.704 119.336 119.914 0.210 0.000 3.160 7 V HA 0.807 4.927 4.120 0.000 0.000 0.310 7 V C -0.177 176.025 176.094 0.182 0.000 1.181 7 V CA -0.928 61.457 62.300 0.143 0.000 1.047 7 V CB 1.666 33.548 31.823 0.098 0.000 1.068 7 V HN 0.288 nan 8.190 nan 0.000 0.441 8 V N -1.192 118.817 119.914 0.158 0.000 2.864 8 V HA 1.043 5.163 4.120 0.000 0.000 0.314 8 V C 0.120 176.339 176.094 0.208 0.000 1.073 8 V CA -0.357 62.066 62.300 0.203 0.000 0.956 8 V CB 1.235 33.201 31.823 0.240 0.000 1.023 8 V HN 1.982 nan 8.190 nan 0.000 0.435 9 A N 2.009 124.975 122.820 0.244 0.000 2.317 9 A HA 0.929 5.249 4.320 0.000 0.000 0.327 9 A C 0.226 177.982 177.584 0.286 0.000 1.178 9 A CA -0.082 52.145 52.037 0.316 0.000 0.817 9 A CB 1.128 20.329 19.000 0.335 0.000 1.189 9 A HN 1.923 nan 8.150 nan 0.000 0.489 10 G N 0.615 109.590 108.800 0.291 0.000 2.557 10 G HA2 0.549 4.510 3.960 0.000 0.000 0.310 10 G HA3 0.549 4.510 3.960 0.000 0.000 0.310 10 G C -1.251 173.815 174.900 0.277 0.000 1.328 10 G CA -0.311 44.931 45.100 0.236 0.000 0.945 10 G HN 0.779 nan 8.290 nan 0.000 0.494 11 V N 2.851 122.887 119.914 0.203 0.000 2.487 11 V HA 0.413 4.534 4.120 0.000 0.000 0.298 11 V C -0.701 175.412 176.094 0.033 0.000 1.028 11 V CA -0.683 61.705 62.300 0.146 0.000 0.860 11 V CB 1.705 33.564 31.823 0.060 0.000 0.991 11 V HN 0.791 nan 8.190 nan 0.000 0.427 15 A N -0.845 121.968 122.820 -0.012 0.000 1.930 15 A HA 0.212 4.532 4.320 0.000 0.000 0.217 15 A C 2.137 179.693 177.584 -0.046 0.000 1.175 15 A CA 2.898 54.925 52.037 -0.017 0.000 0.627 15 A CB -0.442 18.555 19.000 -0.006 0.000 0.815 15 A HN 0.793 nan 8.150 nan 0.000 0.443 16 T N -1.857 112.663 114.554 -0.057 0.000 3.038 16 T HA 0.235 4.586 4.350 0.000 0.000 0.244 16 T C 0.250 174.717 174.700 -0.387 0.000 1.016 16 T CA 0.590 62.579 62.100 -0.186 0.000 1.098 16 T CB -0.057 68.735 68.868 -0.127 0.000 0.954 16 T HN 0.595 nan 8.240 nan 0.000 0.469 17 H N -0.824 118.223 119.070 -0.038 0.000 2.834 17 H HA 0.678 5.234 4.556 0.000 0.000 0.369 17 H C -0.971 174.334 175.328 -0.040 0.000 1.174 17 H CA -0.844 55.182 56.048 -0.036 0.000 1.165 17 H CB 1.643 31.373 29.762 -0.054 0.000 1.820 17 H HN 0.042 nan 8.280 nan 0.000 0.558 18 I N 1.745 122.385 120.570 0.117 0.000 2.436 18 I HA 0.402 4.572 4.170 0.000 0.000 0.289 18 I C -0.560 175.630 176.117 0.121 0.000 1.010 18 I CA -0.747 60.591 61.300 0.064 0.000 1.098 18 I CB 1.577 39.598 38.000 0.035 0.000 1.266 18 I HN 0.313 nan 8.210 nan 0.000 0.434 19 R N 4.950 125.516 120.500 0.111 0.000 2.474 19 R HA 0.611 4.951 4.340 0.000 0.000 0.295 19 R C -1.216 175.255 176.300 0.286 0.000 0.980 19 R CA -0.422 55.805 56.100 0.210 0.000 0.934 19 R CB 1.388 31.777 30.300 0.149 0.000 1.101 19 R HN 0.430 nan 8.270 nan 0.000 0.469 20 F N 2.201 122.226 119.950 0.125 0.000 2.573 20 F HA 0.537 5.064 4.527 0.000 0.000 0.316 20 F C -1.516 174.272 175.800 -0.021 0.000 1.148 20 F CA -1.345 56.692 58.000 0.061 0.000 0.940 20 F CB 1.097 40.145 39.000 0.081 0.000 1.214 20 F HN 0.513 nan 8.300 nan 0.000 0.448 21 C N 6.434 125.578 119.300 -0.260 0.000 2.563 21 C HA 0.728 5.189 4.460 0.000 0.000 0.314 21 C C -0.556 174.216 174.990 -0.363 0.000 1.199 21 C CA -1.058 57.685 59.018 -0.459 0.000 1.564 21 C CB 1.477 29.086 27.740 -0.219 0.000 2.173 21 C HN 0.802 nan 8.230 nan 0.000 0.485 22 L N 2.954 123.938 121.223 -0.399 0.000 2.313 22 L HA 0.642 4.982 4.340 0.000 0.000 0.283 22 L C 0.022 176.800 176.870 -0.154 0.000 1.013 22 L CA -0.316 54.409 54.840 -0.191 0.000 0.816 22 L CB 1.154 43.080 42.059 -0.221 0.000 1.236 22 L HN 0.649 nan 8.230 nan 0.000 0.419 23 R N 1.767 122.249 120.500 -0.031 0.000 2.534 23 R HA 0.473 4.813 4.340 0.000 0.000 0.301 23 R C -0.266 176.074 176.300 0.066 0.000 0.961 23 R CA -0.437 55.672 56.100 0.015 0.000 0.871 23 R CB 1.817 32.171 30.300 0.090 0.000 1.170 23 R HN 0.734 nan 8.270 nan 0.000 0.446 24 T N 0.991 115.576 114.554 0.052 0.000 2.828 24 T HA 0.227 4.578 4.350 0.000 0.000 0.290 24 T C 1.477 176.271 174.700 0.156 0.000 1.019 24 T CA -0.101 62.055 62.100 0.093 0.000 1.031 24 T CB 1.486 70.419 68.868 0.109 0.000 1.001 24 T HN 0.660 nan 8.240 nan 0.000 0.531 25 A N 0.681 123.547 122.820 0.077 0.000 1.978 25 A HA -0.064 4.256 4.320 0.000 0.000 0.220 25 A C 1.975 179.689 177.584 0.216 0.000 1.170 25 A CA 1.540 53.595 52.037 0.031 0.000 0.636 25 A CB -0.963 17.978 19.000 -0.099 0.000 0.810 25 A HN 0.900 nan 8.150 nan 0.000 0.448 26 E N -1.098 119.185 120.200 0.138 0.000 2.516 26 E HA 0.284 4.635 4.350 0.000 0.000 0.199 26 E C 1.204 177.848 176.600 0.073 0.000 1.069 26 E CA 0.701 57.161 56.400 0.099 0.000 0.876 26 E CB -0.385 29.352 29.700 0.060 0.000 0.843 26 E HN 0.768 nan 8.360 nan 0.000 0.530 27 G N 0.926 109.779 108.800 0.089 0.000 2.136 27 G HA2 -0.330 3.631 3.960 0.000 0.000 0.242 27 G HA3 -0.330 3.631 3.960 0.000 0.000 0.242 27 G C -0.330 174.553 174.900 -0.030 0.000 0.989 27 G CA 0.124 45.187 45.100 -0.062 0.000 0.682 27 G HN 0.346 nan 8.290 nan 0.000 0.522 28 E N 0.508 120.712 120.200 0.006 0.000 2.231 28 E HA 0.524 4.874 4.350 0.000 0.000 0.277 28 E C -0.026 176.547 176.600 -0.044 0.000 0.999 28 E CA -0.376 56.016 56.400 -0.014 0.000 0.827 28 E CB 1.034 30.734 29.700 0.000 0.000 1.101 28 E HN 0.089 nan 8.360 nan 0.000 0.393 29 T N 3.043 117.556 114.554 -0.067 0.000 2.723 29 T HA 0.064 4.414 4.350 0.000 0.000 0.297 29 T C 0.614 175.198 174.700 -0.194 0.000 0.925 29 T CA -0.284 61.742 62.100 -0.122 0.000 1.030 29 T CB 0.494 69.291 68.868 -0.119 0.000 0.905 29 T HN 0.295 nan 8.240 nan 0.000 0.502 30 L N 3.324 124.373 121.223 -0.289 0.000 2.202 30 L HA 0.330 4.670 4.340 0.000 0.000 0.205 30 L C 0.432 176.975 176.870 -0.545 0.000 1.083 30 L CA 1.438 55.982 54.840 -0.493 0.000 0.790 30 L CB -0.009 41.626 42.059 -0.706 0.000 0.942 30 L HN 0.802 nan 8.230 nan 0.000 0.452 31 H N -2.096 116.634 119.070 -0.566 0.000 3.094 31 H HA 0.497 5.053 4.556 0.000 0.000 0.346 31 H C -1.664 173.338 175.328 -0.543 0.000 1.238 31 H CA -1.251 54.503 56.048 -0.490 0.000 1.209 31 H CB 1.269 30.746 29.762 -0.474 0.000 1.911 31 H HN -0.050 nan 8.280 nan 0.000 0.540 32 C N 3.706 122.262 119.300 -1.240 0.000 2.686 32 C HA 0.635 5.095 4.460 0.000 0.000 0.318 32 C C -1.113 173.142 174.990 -1.225 0.000 1.160 32 C CA -0.604 57.641 59.018 -1.288 0.000 1.396 32 C CB 1.152 27.943 27.740 -1.581 0.000 1.924 32 C HN 0.888 nan 8.230 nan 0.000 0.471 33 E N 1.289 121.082 120.200 -0.678 0.000 2.390 33 E HA 0.584 4.934 4.350 0.000 0.000 0.277 33 E C -1.681 175.099 176.600 0.300 0.000 0.939 33 E CA -0.887 55.457 56.400 -0.092 0.000 0.769 33 E CB 1.965 31.720 29.700 0.093 0.000 1.251 33 E HN 0.567 nan 8.360 nan 0.000 0.450 34 K N 1.940 122.530 120.400 0.317 0.000 2.323 34 K HA 0.385 4.705 4.320 0.000 0.000 0.259 34 K C -1.107 175.615 176.600 0.203 0.000 0.947 34 K CA -0.627 55.801 56.287 0.235 0.000 0.819 34 K CB 1.325 33.858 32.500 0.055 0.000 1.109 34 K HN 0.444 nan 8.250 nan 0.000 0.429 35 K N 2.893 123.417 120.400 0.206 0.000 2.350 35 K HA 0.430 4.751 4.320 0.000 0.000 0.241 35 K C -0.656 176.034 176.600 0.149 0.000 0.994 35 K CA -1.127 55.261 56.287 0.168 0.000 0.839 35 K CB 1.933 34.511 32.500 0.130 0.000 1.244 35 K HN 0.510 nan 8.250 nan 0.000 0.443 36 R N 0.672 121.206 120.500 0.056 0.000 2.340 36 R HA 0.097 4.437 4.340 0.000 0.000 0.300 36 R C 0.923 177.181 176.300 -0.071 0.000 1.069 36 R CA -0.069 55.966 56.100 -0.108 0.000 0.984 36 R CB 0.517 30.745 30.300 -0.121 0.000 1.003 36 R HN 0.642 nan 8.270 nan 0.000 0.459 37 T N 2.214 116.706 114.554 -0.104 0.000 2.684 37 T HA -0.260 4.090 4.350 0.000 0.000 0.267 37 T C 1.985 176.659 174.700 -0.044 0.000 1.036 37 T CA 1.859 63.925 62.100 -0.057 0.000 1.148 37 T CB -0.113 68.719 68.868 -0.061 0.000 0.863 37 T HN 0.766 nan 8.240 nan 0.000 0.436 38 A N 1.831 124.617 122.820 -0.057 0.000 1.917 38 A HA -0.209 4.111 4.320 0.000 0.000 0.219 38 A C 2.324 179.894 177.584 -0.023 0.000 1.182 38 A CA 1.602 53.616 52.037 -0.038 0.000 0.633 38 A CB -0.413 18.559 19.000 -0.045 0.000 0.819 38 A HN 0.430 nan 8.150 nan 0.000 0.448 39 E N -0.306 119.880 120.200 -0.022 0.000 2.046 39 E HA -0.086 4.264 4.350 0.000 0.000 0.190 39 E C 2.241 178.840 176.600 -0.001 0.000 0.982 39 E CA 1.270 57.666 56.400 -0.006 0.000 0.800 39 E CB -0.730 28.972 29.700 0.003 0.000 0.756 39 E HN 0.412 nan 8.360 nan 0.000 0.449 40 V N 2.775 122.689 119.914 -0.001 0.000 2.343 40 V HA -0.217 3.904 4.120 0.000 0.000 0.247 40 V C 2.484 178.575 176.094 -0.004 0.000 1.051 40 V CA 1.841 64.141 62.300 -0.001 0.000 1.036 40 V CB -0.688 31.133 31.823 -0.003 0.000 0.654 40 V HN 0.351 nan 8.190 nan 0.000 0.451 41 I N -1.402 119.166 120.570 -0.005 0.000 3.578 41 I HA 0.228 4.399 4.170 0.000 0.000 0.295 41 I C 2.241 178.359 176.117 0.002 0.000 1.280 41 I CA 0.920 62.220 61.300 0.000 0.000 1.347 41 I CB -0.510 37.492 38.000 0.003 0.000 1.051 41 I HN 0.110 nan 8.210 nan 0.000 0.460 42 A N 3.221 126.041 122.820 -0.001 0.000 1.917 42 A HA -0.107 4.213 4.320 0.000 0.000 0.219 42 A C 0.360 177.945 177.584 0.003 0.000 1.182 42 A CA 1.939 53.976 52.037 0.000 0.000 0.633 42 A CB -2.084 16.915 19.000 -0.001 0.000 0.819 42 A HN 0.590 nan 8.150 nan 0.000 0.448 43 P HA 0.289 nan 4.420 nan 0.000 0.253 43 P C 0.494 177.798 177.300 0.007 0.000 1.260 43 P CA 1.006 64.109 63.100 0.004 0.000 0.800 43 P CB -0.339 31.363 31.700 0.003 0.000 1.162 44 G N 0.544 109.350 108.800 0.009 0.000 2.784 44 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 44 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 44 G C -0.083 174.826 174.900 0.015 0.000 1.156 44 G CA -0.392 44.716 45.100 0.014 0.000 0.757 44 G HN 0.176 nan 8.290 nan 0.000 0.642 45 L N 2.408 123.645 121.223 0.023 0.000 1.989 45 L HA -0.019 4.321 4.340 0.000 0.000 0.211 45 L C 2.965 179.851 176.870 0.026 0.000 1.071 45 L CA 3.026 57.882 54.840 0.027 0.000 0.749 45 L CB -0.746 41.340 42.059 0.045 0.000 0.890 45 L HN 0.837 nan 8.230 nan 0.000 0.431 46 V N -1.078 118.857 119.914 0.034 0.000 2.295 46 V HA -0.294 3.826 4.120 0.000 0.000 0.246 46 V C 2.767 178.867 176.094 0.010 0.000 1.049 46 V CA 1.926 64.245 62.300 0.031 0.000 1.024 46 V CB -0.840 31.005 31.823 0.037 0.000 0.648 46 V HN 0.659 nan 8.190 nan 0.000 0.447 47 S N 0.217 115.922 115.700 0.008 0.000 2.368 47 S HA -0.136 4.334 4.470 0.000 0.000 0.225 47 S C 2.060 176.655 174.600 -0.009 0.000 1.030 47 S CA 1.815 60.015 58.200 -0.000 0.000 0.999 47 S CB -0.624 62.578 63.200 0.003 0.000 0.844 47 S HN 0.643 nan 8.310 nan 0.000 0.459 48 G N 1.860 110.656 108.800 -0.008 0.000 2.433 48 G HA2 -0.102 3.859 3.960 0.000 0.000 0.216 48 G HA3 -0.102 3.859 3.960 0.000 0.000 0.216 48 G C 1.407 176.284 174.900 -0.038 0.000 1.186 48 G CA 0.940 46.031 45.100 -0.015 0.000 0.779 48 G HN 0.501 nan 8.290 nan 0.000 0.543 49 I N 1.838 122.381 120.570 -0.045 0.000 2.252 49 I HA -0.057 4.113 4.170 0.000 0.000 0.245 49 I C 3.060 179.109 176.117 -0.114 0.000 1.102 49 I CA 1.317 62.562 61.300 -0.092 0.000 1.385 49 I CB -1.555 36.408 38.000 -0.061 0.000 1.064 49 I HN 0.236 nan 8.210 nan 0.000 0.414 50 G N 0.321 109.083 108.800 -0.064 0.000 2.446 50 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 50 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 50 G C 1.016 175.881 174.900 -0.058 0.000 1.168 50 G CA 0.446 45.512 45.100 -0.056 0.000 0.771 50 G HN 0.373 nan 8.290 nan 0.000 0.551 54 D N 1.819 122.215 120.400 -0.008 0.000 2.144 54 D HA -0.209 4.431 4.640 0.000 0.000 0.199 54 D C 1.816 178.140 176.300 0.040 0.000 0.984 54 D CA 1.804 55.818 54.000 0.023 0.000 0.834 54 D CB 0.264 41.065 40.800 0.002 0.000 0.955 54 D HN 0.410 nan 8.370 nan 0.000 0.465 55 E N -0.577 119.644 120.200 0.035 0.000 2.085 55 E HA -0.247 4.104 4.350 0.000 0.000 0.194 55 E C 1.839 178.457 176.600 0.030 0.000 0.994 55 E CA 1.070 57.486 56.400 0.026 0.000 0.801 55 E CB 0.127 29.842 29.700 0.026 0.000 0.743 55 E HN 0.252 nan 8.360 nan 0.000 0.453 56 Q N 0.118 119.979 119.800 0.102 0.000 2.123 56 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 56 Q C 2.487 178.613 176.000 0.210 0.000 0.966 56 Q CA 0.804 56.684 55.803 0.129 0.000 0.845 56 Q CB -0.220 28.644 28.738 0.209 0.000 0.907 56 Q HN 0.420 nan 8.270 nan 0.000 0.439 57 L N 0.246 121.580 121.223 0.185 0.000 2.042 57 L HA -0.186 4.154 4.340 0.000 0.000 0.210 57 L C 2.640 179.579 176.870 0.114 0.000 1.076 57 L CA 1.328 56.264 54.840 0.161 0.000 0.749 57 L CB -0.437 41.693 42.059 0.118 0.000 0.893 57 L HN 0.186 nan 8.230 nan 0.000 0.432 58 R N -0.374 120.162 120.500 0.059 0.000 2.066 58 R HA -0.158 4.182 4.340 0.000 0.000 0.232 58 R C 2.450 178.739 176.300 -0.018 0.000 1.131 58 R CA 1.230 57.343 56.100 0.021 0.000 0.955 58 R CB -0.379 29.922 30.300 0.002 0.000 0.851 58 R HN 0.293 nan 8.270 nan 0.000 0.432 59 R N 0.383 120.834 120.500 -0.082 0.000 2.080 59 R HA -0.153 4.187 4.340 0.000 0.000 0.236 59 R C 1.373 177.488 176.300 -0.308 0.000 1.137 59 R CA 1.746 57.692 56.100 -0.256 0.000 0.943 59 R CB -0.171 29.868 30.300 -0.435 0.000 0.846 59 R HN 0.147 nan 8.270 nan 0.000 0.431 60 F N 0.813 120.741 119.950 -0.035 0.000 2.797 60 F HA 0.147 4.674 4.527 0.000 0.000 0.302 60 F C 0.549 176.406 175.800 0.095 0.000 1.130 60 F CA 0.060 58.052 58.000 -0.013 0.000 1.387 60 F CB -0.303 38.617 39.000 -0.132 0.000 1.107 60 F HN 0.166 nan 8.300 nan 0.000 0.577 61 N N 1.022 119.836 118.700 0.190 0.000 2.696 61 N HA -0.221 4.519 4.740 0.000 0.000 0.256 61 N C -0.645 174.990 175.510 0.209 0.000 1.031 61 N CA 0.599 53.745 53.050 0.160 0.000 0.730 61 N CB -0.875 37.690 38.487 0.130 0.000 0.894 61 N HN 0.320 nan 8.380 nan 0.000 0.544 62 A N 1.441 124.382 122.820 0.200 0.000 2.325 62 A HA 0.800 5.120 4.320 0.000 0.000 0.333 62 A C 0.091 177.759 177.584 0.140 0.000 1.155 62 A CA -0.656 51.503 52.037 0.203 0.000 0.814 62 A CB 1.039 20.151 19.000 0.187 0.000 1.206 62 A HN 0.396 nan 8.150 nan 0.000 0.482 63 R N 0.618 121.204 120.500 0.143 0.000 2.338 63 R HA 0.418 4.759 4.340 0.000 0.000 0.317 63 R C -1.150 175.220 176.300 0.117 0.000 0.968 63 R CA -0.306 55.842 56.100 0.080 0.000 0.849 63 R CB 1.565 31.897 30.300 0.054 0.000 1.128 63 R HN 0.673 nan 8.270 nan 0.000 0.448 64 C N 4.251 123.574 119.300 0.038 0.000 2.265 64 C HA 0.287 4.748 4.460 0.000 0.000 0.332 64 C C 1.229 176.191 174.990 -0.047 0.000 1.248 64 C CA -0.434 58.626 59.018 0.071 0.000 1.727 64 C CB -0.354 27.423 27.740 0.061 0.000 2.348 64 C HN 0.867 nan 8.230 nan 0.000 0.519 65 H N 3.409 122.471 119.070 -0.013 0.000 2.539 65 H HA 0.279 4.836 4.556 0.000 0.000 0.269 65 H C 1.096 176.306 175.328 -0.197 0.000 0.980 65 H CA 0.807 56.822 56.048 -0.055 0.000 1.152 65 H CB 0.573 30.341 29.762 0.010 0.000 1.407 65 H HN 0.904 nan 8.280 nan 0.000 0.564 66 G N 0.767 109.502 108.800 -0.108 0.000 2.358 66 G HA2 0.265 4.225 3.960 0.000 0.000 0.301 66 G HA3 0.265 4.225 3.960 0.000 0.000 0.301 66 G C -2.406 172.488 174.900 -0.009 0.000 1.539 66 G CA -0.940 43.907 45.100 -0.421 0.000 0.893 66 G HN 0.083 nan 8.290 nan 0.000 0.636 67 L N 1.041 122.267 121.223 0.004 0.000 2.381 67 L HA 0.881 5.222 4.340 0.000 0.000 0.274 67 L C -0.526 176.529 176.870 0.307 0.000 0.988 67 L CA -0.700 54.244 54.840 0.174 0.000 0.824 67 L CB 1.877 43.993 42.059 0.094 0.000 1.263 67 L HN 0.618 nan 8.230 nan 0.000 0.410 71 F N 1.444 121.383 119.950 -0.018 0.000 2.576 71 F HA 0.612 5.140 4.527 0.000 0.000 0.313 71 F C -2.013 173.771 175.800 -0.025 0.000 1.078 71 F CA -2.193 55.775 58.000 -0.053 0.000 0.921 71 F CB 3.519 42.450 39.000 -0.115 0.000 1.232 71 F HN 0.199 nan 8.300 nan 0.000 0.459 72 P HA 0.398 nan 4.420 nan 0.000 0.231 72 P C -1.059 176.302 177.300 0.102 0.000 1.811 72 P CA 0.337 63.495 63.100 0.097 0.000 1.051 72 P CB 0.348 32.082 31.700 0.057 0.000 1.951 73 A N 2.343 125.227 122.820 0.107 0.000 2.586 73 A HA 0.507 4.828 4.320 0.000 0.000 0.291 73 A C -1.216 176.402 177.584 0.057 0.000 1.062 73 A CA -0.749 51.324 52.037 0.060 0.000 0.666 73 A CB 0.537 19.543 19.000 0.010 0.000 1.281 73 A HN 0.205 nan 8.150 nan 0.000 0.421 74 L N 0.745 121.988 121.223 0.034 0.000 2.397 74 L HA 0.544 4.884 4.340 0.000 0.000 0.271 74 L C -0.472 176.411 176.870 0.021 0.000 1.148 74 L CA -0.519 54.345 54.840 0.040 0.000 0.825 74 L CB 1.160 43.242 42.059 0.038 0.000 1.117 74 L HN 0.457 nan 8.230 nan 0.000 0.456 75 V N 1.148 121.090 119.914 0.047 0.000 2.735 75 V HA 0.309 4.430 4.120 0.000 0.000 0.310 75 V C 0.127 176.252 176.094 0.052 0.000 1.061 75 V CA -0.802 61.535 62.300 0.062 0.000 0.913 75 V CB 2.090 33.987 31.823 0.125 0.000 1.005 75 V HN 0.940 nan 8.190 nan 0.000 0.428 76 S N 2.834 118.565 115.700 0.052 0.000 2.580 76 S HA 0.110 4.580 4.470 0.000 0.000 0.266 76 S C 1.093 175.703 174.600 0.017 0.000 1.354 76 S CA 0.023 58.243 58.200 0.034 0.000 1.008 76 S CB 0.692 63.910 63.200 0.030 0.000 0.898 76 S HN 0.734 nan 8.310 nan 0.000 0.555 77 K N 1.491 121.892 120.400 0.001 0.000 2.074 77 K HA -0.184 4.137 4.320 0.000 0.000 0.209 77 K C 1.356 177.935 176.600 -0.036 0.000 1.048 77 K CA 2.244 58.509 56.287 -0.037 0.000 0.926 77 K CB -0.888 31.586 32.500 -0.043 0.000 0.713 77 K HN 0.877 nan 8.250 nan 0.000 0.444 78 D N 0.014 120.403 120.400 -0.020 0.000 2.363 78 D HA -0.090 4.550 4.640 0.000 0.000 0.226 78 D C -0.347 175.940 176.300 -0.022 0.000 1.020 78 D CA 0.320 54.305 54.000 -0.024 0.000 0.892 78 D CB -0.206 40.580 40.800 -0.023 0.000 0.900 78 D HN 0.375 nan 8.370 nan 0.000 0.531 79 K N -0.898 119.502 120.400 0.001 0.000 3.209 79 K HA -0.236 4.084 4.320 0.000 0.000 0.289 79 K C 0.850 177.422 176.600 -0.046 0.000 1.191 79 K CA 0.896 57.200 56.287 0.028 0.000 0.851 79 K CB -1.365 31.151 32.500 0.026 0.000 1.242 79 K HN 0.280 nan 8.250 nan 0.000 0.480 80 R N -0.192 120.268 120.500 -0.066 0.000 2.373 80 R HA 0.080 4.420 4.340 0.000 0.000 0.221 80 R C -0.076 176.226 176.300 0.004 0.000 0.893 80 R CA 0.459 56.442 56.100 -0.195 0.000 1.049 80 R CB 0.968 31.173 30.300 -0.158 0.000 1.119 80 R HN 0.035 nan 8.270 nan 0.000 0.535 81 T N 1.488 116.115 114.554 0.121 0.000 2.848 81 T HA 0.390 4.740 4.350 0.000 0.000 0.285 81 T C -0.467 174.289 174.700 0.093 0.000 0.995 81 T CA -0.613 61.559 62.100 0.121 0.000 0.970 81 T CB 2.283 71.172 68.868 0.035 0.000 0.976 81 T HN -0.119 nan 8.240 nan 0.000 0.441 82 I N 4.638 125.195 120.570 -0.022 0.000 2.337 82 I HA 0.244 4.415 4.170 0.000 0.000 0.291 82 I C 1.331 177.399 176.117 -0.082 0.000 1.046 82 I CA -0.550 60.649 61.300 -0.169 0.000 1.324 82 I CB 0.428 38.144 38.000 -0.473 0.000 1.409 82 I HN 0.761 nan 8.210 nan 0.000 0.494 83 I N 2.676 123.221 120.570 -0.042 0.000 3.976 83 I HA 0.238 4.408 4.170 0.000 0.000 0.337 83 I C 0.441 176.552 176.117 -0.010 0.000 1.359 83 I CA -0.101 61.191 61.300 -0.014 0.000 1.098 83 I CB 0.153 38.156 38.000 0.005 0.000 1.027 83 I HN 0.481 nan 8.210 nan 0.000 0.394 84 S N -0.189 115.498 115.700 -0.022 0.000 2.599 84 S HA 0.508 4.978 4.470 0.000 0.000 0.287 84 S C -0.095 174.491 174.600 -0.024 0.000 1.105 84 S CA -0.518 57.677 58.200 -0.008 0.000 0.899 84 S CB 1.711 64.918 63.200 0.010 0.000 1.100 84 S HN 0.126 nan 8.310 nan 0.000 0.482 85 T N 4.179 118.727 114.554 -0.009 0.000 2.752 85 T HA 0.450 4.801 4.350 0.000 0.000 0.295 85 T C -2.211 172.490 174.700 0.001 0.000 0.923 85 T CA -0.508 61.587 62.100 -0.009 0.000 1.112 85 T CB 0.153 69.022 68.868 0.001 0.000 0.884 85 T HN 0.582 nan 8.240 nan 0.000 0.525 86 P HA 0.246 nan 4.420 nan 0.000 0.277 86 P C -0.301 177.021 177.300 0.036 0.000 1.240 86 P CA -0.720 62.401 63.100 0.034 0.000 0.798 86 P CB 0.635 32.378 31.700 0.071 0.000 0.979 87 N N 2.351 121.075 118.700 0.039 0.000 2.968 87 N HA 0.212 4.953 4.740 0.000 0.000 0.271 87 N C -0.941 174.588 175.510 0.030 0.000 1.174 87 N CA 0.106 53.174 53.050 0.030 0.000 1.096 87 N CB -1.050 37.454 38.487 0.027 0.000 1.403 87 N HN 0.352 nan 8.380 nan 0.000 0.522 88 L N 1.644 122.887 121.223 0.033 0.000 2.376 88 L HA 0.563 4.903 4.340 0.000 0.000 0.258 88 L C -1.885 174.998 176.870 0.020 0.000 1.013 88 L CA -1.763 53.095 54.840 0.030 0.000 0.822 88 L CB 2.734 44.828 42.059 0.059 0.000 1.388 88 L HN 0.181 nan 8.230 nan 0.000 0.413 89 P HA 0.253 nan 4.420 nan 0.000 0.220 89 P C -0.972 176.335 177.300 0.012 0.000 1.778 89 P CA 0.122 63.226 63.100 0.006 0.000 0.912 89 P CB -0.131 31.565 31.700 -0.006 0.000 1.861 90 L N 0.219 121.454 121.223 0.021 0.000 2.333 90 L HA 0.497 4.837 4.340 0.000 0.000 0.269 90 L C 1.189 178.071 176.870 0.019 0.000 1.010 90 L CA -0.811 54.045 54.840 0.026 0.000 0.818 90 L CB 2.015 44.101 42.059 0.044 0.000 1.306 90 L HN -0.006 nan 8.230 nan 0.000 0.430 91 T N -1.730 112.836 114.554 0.019 0.000 2.824 91 T HA 0.431 4.781 4.350 0.000 0.000 0.277 91 T C 1.078 175.789 174.700 0.018 0.000 0.975 91 T CA -0.023 62.086 62.100 0.015 0.000 0.966 91 T CB 1.586 70.462 68.868 0.013 0.000 1.054 91 T HN 0.639 nan 8.240 nan 0.000 0.533 92 A N 0.772 123.599 122.820 0.012 0.000 1.898 92 A HA 0.233 4.554 4.320 0.000 0.000 0.216 92 A C 2.662 180.272 177.584 0.044 0.000 1.181 92 A CA 1.690 53.737 52.037 0.018 0.000 0.620 92 A CB -1.584 17.417 19.000 0.001 0.000 0.819 92 A HN 1.256 nan 8.150 nan 0.000 0.442 93 A N 0.266 123.105 122.820 0.031 0.000 1.940 93 A HA -0.226 4.094 4.320 0.000 0.000 0.219 93 A C 1.715 179.362 177.584 0.104 0.000 1.176 93 A CA 2.102 54.172 52.037 0.055 0.000 0.631 93 A CB -0.667 18.345 19.000 0.020 0.000 0.814 93 A HN 0.471 nan 8.150 nan 0.000 0.446 94 D N 0.000 120.442 120.400 0.070 0.000 2.117 94 D HA -0.103 4.537 4.640 0.000 0.000 0.197 94 D C 1.803 178.145 176.300 0.069 0.000 0.987 94 D CA 1.035 55.075 54.000 0.067 0.000 0.829 94 D CB -0.327 40.502 40.800 0.048 0.000 0.961 94 D HN 0.466 nan 8.370 nan 0.000 0.460 95 L N -0.634 120.618 121.223 0.048 0.000 2.291 95 L HA -0.059 4.281 4.340 0.000 0.000 0.214 95 L C 0.646 177.547 176.870 0.052 0.000 1.120 95 L CA -0.008 54.829 54.840 -0.005 0.000 0.799 95 L CB -0.300 41.716 42.059 -0.072 0.000 0.925 95 L HN 0.069 nan 8.230 nan 0.000 0.446 96 Y N 1.837 122.135 120.300 -0.004 0.000 2.569 96 Y HA -0.040 4.510 4.550 0.000 0.000 0.332 96 Y C 0.773 176.692 175.900 0.032 0.000 1.120 96 Y CA -0.203 57.903 58.100 0.010 0.000 1.416 96 Y CB -0.016 38.447 38.460 0.005 0.000 1.210 96 Y HN 0.131 nan 8.280 nan 0.000 0.528 97 D N 3.613 123.680 120.400 -0.554 0.000 2.837 97 D HA -0.264 4.376 4.640 0.000 0.000 0.230 97 D C 0.763 177.005 176.300 -0.097 0.000 1.152 97 D CA 1.059 54.812 54.000 -0.413 0.000 0.736 97 D CB -1.004 39.458 40.800 -0.564 0.000 1.084 97 D HN 0.663 nan 8.370 nan 0.000 0.429 98 L N -0.022 121.224 121.223 0.037 0.000 2.046 98 L HA -0.001 4.340 4.340 0.000 0.000 0.208 98 L C 2.394 179.415 176.870 0.252 0.000 1.077 98 L CA 2.652 57.600 54.840 0.180 0.000 0.747 98 L CB -0.827 41.370 42.059 0.230 0.000 0.896 98 L HN 0.264 nan 8.230 nan 0.000 0.432 99 A N -0.857 122.084 122.820 0.203 0.000 1.877 99 A HA -0.227 4.093 4.320 0.000 0.000 0.216 99 A C 2.026 179.555 177.584 -0.091 0.000 1.186 99 A CA 1.954 53.910 52.037 -0.136 0.000 0.620 99 A CB -0.844 17.855 19.000 -0.502 0.000 0.822 99 A HN 0.516 nan 8.150 nan 0.000 0.443 100 D N -0.312 120.041 120.400 -0.077 0.000 2.117 100 D HA -0.100 4.540 4.640 0.000 0.000 0.198 100 D C 1.969 178.248 176.300 -0.035 0.000 0.982 100 D CA 1.308 55.268 54.000 -0.067 0.000 0.828 100 D CB -0.245 40.510 40.800 -0.075 0.000 0.967 100 D HN 0.502 nan 8.370 nan 0.000 0.464 101 K N 0.226 120.620 120.400 -0.009 0.000 2.057 101 K HA -0.032 4.288 4.320 0.000 0.000 0.206 101 K C 2.345 178.955 176.600 0.017 0.000 1.050 101 K CA 0.535 56.828 56.287 0.011 0.000 0.935 101 K CB -0.138 32.380 32.500 0.031 0.000 0.715 101 K HN 0.131 nan 8.250 nan 0.000 0.439 102 L N 1.171 122.418 121.223 0.041 0.000 2.046 102 L HA -0.198 4.142 4.340 0.000 0.000 0.208 102 L C 2.297 179.161 176.870 -0.010 0.000 1.077 102 L CA 1.343 56.207 54.840 0.040 0.000 0.747 102 L CB -0.365 41.760 42.059 0.109 0.000 0.896 102 L HN 0.246 nan 8.230 nan 0.000 0.432 103 E N -0.210 119.968 120.200 -0.037 0.000 2.077 103 E HA -0.237 4.113 4.350 0.000 0.000 0.193 103 E C 1.829 178.396 176.600 -0.055 0.000 0.989 103 E CA 1.148 57.507 56.400 -0.068 0.000 0.800 103 E CB -0.117 29.530 29.700 -0.088 0.000 0.746 103 E HN 0.370 nan 8.360 nan 0.000 0.452 104 N N 0.034 118.711 118.700 -0.039 0.000 2.216 104 N HA -0.076 4.664 4.740 0.000 0.000 0.183 104 N C 1.665 177.158 175.510 -0.027 0.000 1.017 104 N CA 1.262 54.293 53.050 -0.032 0.000 0.861 104 N CB -0.074 38.399 38.487 -0.023 0.000 0.986 104 N HN 0.007 nan 8.380 nan 0.000 0.428 105 T N 0.637 115.179 114.554 -0.021 0.000 2.770 105 T HA 0.054 4.404 4.350 0.000 0.000 0.263 105 T C 1.816 176.500 174.700 -0.027 0.000 1.039 105 T CA 0.712 62.802 62.100 -0.018 0.000 1.142 105 T CB -0.048 68.814 68.868 -0.009 0.000 0.868 105 T HN 0.153 nan 8.240 nan 0.000 0.435 106 L N 0.575 121.778 121.223 -0.034 0.000 2.492 106 L HA 0.212 4.552 4.340 0.000 0.000 0.223 106 L C 0.238 177.074 176.870 -0.057 0.000 1.132 106 L CA 0.161 54.975 54.840 -0.042 0.000 0.850 106 L CB -0.711 41.321 42.059 -0.045 0.000 0.966 106 L HN 0.356 nan 8.230 nan 0.000 0.454 107 N N -0.472 118.189 118.700 -0.064 0.000 2.740 107 N HA -0.182 4.559 4.740 0.000 0.000 0.248 107 N C -0.409 175.034 175.510 -0.112 0.000 1.062 107 N CA 0.511 53.515 53.050 -0.078 0.000 0.704 107 N CB -1.480 36.968 38.487 -0.065 0.000 0.968 107 N HN 0.577 nan 8.380 nan 0.000 0.547 108 C N -4.584 114.634 119.300 -0.136 0.000 3.311 108 C HA 0.702 5.162 4.460 0.000 0.000 0.325 108 C C -2.863 171.970 174.990 -0.261 0.000 1.352 108 C CA -1.891 57.004 59.018 -0.206 0.000 1.308 108 C CB 1.381 28.994 27.740 -0.211 0.000 1.619 108 C HN -0.090 nan 8.230 nan 0.000 0.469 109 P HA 0.413 nan 4.420 nan 0.000 0.269 109 P C -0.860 176.178 177.300 -0.435 0.000 1.209 109 P CA 0.001 62.831 63.100 -0.449 0.000 0.776 109 P CB 0.540 31.846 31.700 -0.657 0.000 0.876 110 V N 2.709 122.496 119.914 -0.213 0.000 2.577 110 V HA 0.363 4.483 4.120 0.000 0.000 0.303 110 V C -0.030 175.991 176.094 -0.121 0.000 1.042 110 V CA -0.448 61.780 62.300 -0.121 0.000 0.872 110 V CB 1.718 33.464 31.823 -0.129 0.000 0.998 110 V HN 0.497 nan 8.190 nan 0.000 0.423 111 E N 3.103 123.324 120.200 0.035 0.000 2.288 111 E HA 0.671 5.021 4.350 0.000 0.000 0.268 111 E C -1.667 175.009 176.600 0.126 0.000 0.885 111 E CA -0.652 55.743 56.400 -0.007 0.000 0.767 111 E CB 2.604 32.397 29.700 0.155 0.000 1.220 111 E HN 0.455 nan 8.360 nan 0.000 0.427 112 F N 0.549 120.600 119.950 0.168 0.000 2.483 112 F HA 0.584 5.111 4.527 0.000 0.000 0.329 112 F C 0.452 176.357 175.800 0.175 0.000 1.064 112 F CA -0.994 57.140 58.000 0.223 0.000 0.986 112 F CB 1.980 41.096 39.000 0.194 0.000 1.218 112 F HN 0.210 nan 8.300 nan 0.000 0.484 113 S N 0.925 116.881 115.700 0.427 0.000 2.541 113 S HA 0.496 4.966 4.470 0.000 0.000 0.271 113 S C -0.898 173.849 174.600 0.246 0.000 1.133 113 S CA -0.886 57.473 58.200 0.266 0.000 0.876 113 S CB 1.346 64.670 63.200 0.207 0.000 1.105 113 S HN 0.727 nan 8.310 nan 0.000 0.470 114 R N 1.681 122.289 120.500 0.180 0.000 2.537 114 R HA 0.116 4.456 4.340 0.000 0.000 0.280 114 R C 1.153 177.527 176.300 0.123 0.000 1.058 114 R CA 0.308 56.498 56.100 0.151 0.000 1.057 114 R CB 0.380 30.755 30.300 0.125 0.000 0.973 114 R HN 0.820 nan 8.270 nan 0.000 0.438 115 D N 4.030 124.485 120.400 0.093 0.000 2.149 115 D HA -0.233 4.407 4.640 0.000 0.000 0.194 115 D C 1.572 177.864 176.300 -0.014 0.000 1.001 115 D CA 2.063 56.081 54.000 0.029 0.000 0.849 115 D CB -0.713 40.084 40.800 -0.005 0.000 0.939 115 D HN 0.405 nan 8.370 nan 0.000 0.449 116 V N -1.281 118.633 119.914 0.000 0.000 2.594 116 V HA -0.190 3.931 4.120 0.000 0.000 0.253 116 V C 1.791 177.929 176.094 0.072 0.000 1.069 116 V CA 1.702 63.978 62.300 -0.041 0.000 1.082 116 V CB -0.804 31.100 31.823 0.135 0.000 0.680 116 V HN -0.001 nan 8.190 nan 0.000 0.469 117 N N 0.666 119.445 118.700 0.132 0.000 2.244 117 N HA -0.033 4.707 4.740 0.000 0.000 0.183 117 N C 1.556 177.178 175.510 0.187 0.000 1.016 117 N CA 1.464 54.629 53.050 0.191 0.000 0.866 117 N CB -0.335 38.259 38.487 0.178 0.000 0.980 117 N HN 0.414 nan 8.380 nan 0.000 0.430 118 L N 1.183 122.478 121.223 0.120 0.000 2.027 118 L HA -0.095 4.245 4.340 0.000 0.000 0.206 118 L C 2.518 179.451 176.870 0.105 0.000 1.074 118 L CA 1.409 56.318 54.840 0.116 0.000 0.745 118 L CB -1.121 40.978 42.059 0.067 0.000 0.898 118 L HN 0.088 nan 8.230 nan 0.000 0.433 119 Q N -0.311 119.479 119.800 -0.017 0.000 2.050 119 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 119 Q C 2.183 178.261 176.000 0.130 0.000 0.980 119 Q CA 1.640 57.397 55.803 -0.075 0.000 0.840 119 Q CB -0.611 27.809 28.738 -0.530 0.000 0.898 119 Q HN 0.347 nan 8.270 nan 0.000 0.424 120 L N 0.000 121.347 121.223 0.207 0.000 2.021 120 L HA -0.224 4.116 4.340 0.000 0.000 0.215 120 L C 2.074 179.047 176.870 0.172 0.000 1.074 120 L CA 2.474 57.507 54.840 0.323 0.000 0.760 120 L CB -0.973 41.317 42.059 0.386 0.000 0.889 120 L HN 0.199 nan 8.230 nan 0.000 0.433 121 S N -0.924 114.905 115.700 0.215 0.000 2.356 121 S HA -0.231 4.239 4.470 0.000 0.000 0.223 121 S C 1.566 176.167 174.600 0.003 0.000 1.032 121 S CA 1.322 59.600 58.200 0.131 0.000 1.005 121 S CB -0.851 62.535 63.200 0.311 0.000 0.867 121 S HN 0.719 nan 8.310 nan 0.000 0.449 122 W N 2.975 124.258 121.300 -0.028 0.000 2.317 122 W HA -0.208 4.452 4.660 0.000 0.000 0.318 122 W C 1.299 177.769 176.519 -0.082 0.000 1.227 122 W CA 1.884 59.200 57.345 -0.048 0.000 1.269 122 W CB -0.544 28.901 29.460 -0.026 0.000 1.155 122 W HN 0.281 nan 8.180 nan 0.000 0.484 123 D N 0.355 120.763 120.400 0.012 0.000 2.117 123 D HA -0.167 4.473 4.640 0.000 0.000 0.197 123 D C 2.276 178.420 176.300 -0.259 0.000 0.987 123 D CA 1.725 55.679 54.000 -0.076 0.000 0.829 123 D CB -0.603 40.271 40.800 0.124 0.000 0.961 123 D HN 0.084 nan 8.370 nan 0.000 0.460 124 V N 0.821 120.526 119.914 -0.349 0.000 2.270 124 V HA -0.199 3.921 4.120 0.000 0.000 0.245 124 V C 2.722 178.485 176.094 -0.551 0.000 1.043 124 V CA 1.032 62.989 62.300 -0.571 0.000 1.014 124 V CB -0.492 30.652 31.823 -1.132 0.000 0.645 124 V HN 0.038 nan 8.190 nan 0.000 0.447 125 V N 0.059 119.643 119.914 -0.550 0.000 2.287 125 V HA -0.317 3.803 4.120 0.000 0.000 0.248 125 V C 2.472 178.288 176.094 -0.465 0.000 1.053 125 V CA 2.460 64.487 62.300 -0.456 0.000 1.027 125 V CB -0.610 30.977 31.823 -0.394 0.000 0.646 125 V HN 0.694 nan 8.190 nan 0.000 0.447 126 E N 0.258 120.086 120.200 -0.620 0.000 2.153 126 E HA -0.199 4.151 4.350 0.000 0.000 0.194 126 E C 1.674 178.076 176.600 -0.329 0.000 0.988 126 E CA 1.263 57.324 56.400 -0.564 0.000 0.811 126 E CB -0.072 29.167 29.700 -0.769 0.000 0.746 126 E HN 0.610 nan 8.360 nan 0.000 0.466 127 N N -0.278 118.246 118.700 -0.292 0.000 2.322 127 N HA -0.019 4.722 4.740 0.000 0.000 0.194 127 N C 0.067 175.463 175.510 -0.189 0.000 1.126 127 N CA 0.849 53.779 53.050 -0.201 0.000 0.845 127 N CB 0.678 39.065 38.487 -0.167 0.000 0.976 127 N HN 0.176 nan 8.380 nan 0.000 0.475 128 R N 0.708 121.078 120.500 -0.215 0.000 3.422 128 R HA -0.155 4.186 4.340 0.000 0.000 0.267 128 R C 0.419 176.618 176.300 -0.168 0.000 1.074 128 R CA 1.122 57.118 56.100 -0.174 0.000 0.718 128 R CB -3.093 27.131 30.300 -0.127 0.000 1.157 128 R HN 0.352 nan 8.270 nan 0.000 0.440 129 L N 0.251 121.334 121.223 -0.234 0.000 2.769 129 L HA 0.121 4.461 4.340 0.000 0.000 0.240 129 L C 2.607 179.323 176.870 -0.256 0.000 1.163 129 L CA 0.729 55.433 54.840 -0.227 0.000 0.962 129 L CB 0.697 42.600 42.059 -0.260 0.000 1.258 129 L HN 0.669 nan 8.230 nan 0.000 0.513 130 T N -3.144 111.272 114.554 -0.230 0.000 2.849 130 T HA -0.192 4.159 4.350 0.000 0.000 0.270 130 T C 1.535 176.395 174.700 0.267 0.000 1.066 130 T CA 0.965 63.045 62.100 -0.033 0.000 1.130 130 T CB -0.082 68.823 68.868 0.062 0.000 0.864 130 T HN 0.229 nan 8.240 nan 0.000 0.481 131 Q N 0.454 120.320 119.800 0.110 0.000 2.280 131 Q HA 0.373 4.713 4.340 0.000 0.000 0.201 131 Q C 0.262 176.319 176.000 0.094 0.000 0.890 131 Q CA 0.255 56.124 55.803 0.110 0.000 0.947 131 Q CB 0.261 29.028 28.738 0.048 0.000 1.081 131 Q HN 0.596 nan 8.270 nan 0.000 0.502 132 Q N 0.036 119.894 119.800 0.098 0.000 2.252 132 Q HA 0.471 4.811 4.340 0.000 0.000 0.256 132 Q C -0.995 175.082 176.000 0.128 0.000 1.020 132 Q CA -0.723 55.118 55.803 0.062 0.000 0.913 132 Q CB 1.148 29.882 28.738 -0.006 0.000 1.286 132 Q HN 0.080 nan 8.270 nan 0.000 0.480 133 L N 0.975 122.232 121.223 0.057 0.000 2.257 133 L HA 0.573 4.913 4.340 0.000 0.000 0.290 133 L C -1.534 175.346 176.870 0.017 0.000 1.044 133 L CA -0.241 54.626 54.840 0.044 0.000 0.810 133 L CB 0.795 42.848 42.059 -0.009 0.000 1.193 133 L HN 0.384 nan 8.230 nan 0.000 0.425 134 V N 6.052 125.997 119.914 0.052 0.000 2.709 134 V HA 0.520 4.640 4.120 0.000 0.000 0.308 134 V C -0.648 175.424 176.094 -0.038 0.000 1.062 134 V CA -0.687 61.607 62.300 -0.009 0.000 0.901 134 V CB 1.831 33.641 31.823 -0.022 0.000 1.003 134 V HN 0.576 nan 8.190 nan 0.000 0.425 135 L N 3.455 124.615 121.223 -0.106 0.000 2.329 135 L HA 0.924 5.264 4.340 0.000 0.000 0.279 135 L C 0.103 176.907 176.870 -0.110 0.000 1.014 135 L CA -0.165 54.590 54.840 -0.141 0.000 0.814 135 L CB 1.766 43.726 42.059 -0.165 0.000 1.257 135 L HN 0.868 nan 8.230 nan 0.000 0.424 136 A N 3.256 126.021 122.820 -0.092 0.000 2.355 136 A HA 0.923 5.243 4.320 0.000 0.000 0.317 136 A C -1.023 176.385 177.584 -0.293 0.000 1.094 136 A CA -0.310 51.562 52.037 -0.276 0.000 0.764 136 A CB 1.453 20.270 19.000 -0.305 0.000 1.230 136 A HN 0.811 nan 8.150 nan 0.000 0.448 137 A N 1.752 124.309 122.820 -0.438 0.000 2.291 137 A HA 0.679 4.999 4.320 0.000 0.000 0.311 137 A C -1.634 175.623 177.584 -0.545 0.000 1.224 137 A CA -0.302 51.505 52.037 -0.382 0.000 0.821 137 A CB 0.276 19.167 19.000 -0.181 0.000 1.172 137 A HN 0.712 nan 8.150 nan 0.000 0.494 138 Y N 2.548 122.750 120.300 -0.165 0.000 2.478 138 Y HA 0.395 4.946 4.550 0.000 0.000 0.329 138 Y C -0.134 175.670 175.900 -0.160 0.000 0.967 138 Y CA -0.990 57.035 58.100 -0.126 0.000 1.255 138 Y CB 1.575 39.994 38.460 -0.068 0.000 1.103 138 Y HN 0.574 nan 8.280 nan 0.000 0.497 139 L N 4.238 125.431 121.223 -0.049 0.000 2.312 139 L HA 0.646 4.987 4.340 0.000 0.000 0.287 139 L C 0.360 177.208 176.870 -0.037 0.000 1.091 139 L CA 0.445 55.241 54.840 -0.073 0.000 0.846 139 L CB -0.439 41.556 42.059 -0.107 0.000 1.219 139 L HN 0.688 nan 8.230 nan 0.000 0.439 140 G N 1.726 110.525 108.800 -0.002 0.000 3.286 140 G HA2 0.251 4.211 3.960 0.000 0.000 0.166 140 G HA3 0.251 4.211 3.960 0.000 0.000 0.166 140 G C 0.715 175.636 174.900 0.034 0.000 1.155 140 G CA 0.411 45.518 45.100 0.011 0.000 0.871 140 G HN 0.503 nan 8.290 nan 0.000 0.637 141 T N -1.907 112.669 114.554 0.037 0.000 2.803 141 T HA 0.258 4.608 4.350 0.000 0.000 0.269 141 T C 1.157 175.891 174.700 0.057 0.000 1.052 141 T CA 1.501 63.632 62.100 0.051 0.000 1.136 141 T CB -0.353 68.541 68.868 0.044 0.000 0.864 141 T HN 0.961 nan 8.240 nan 0.000 0.467 145 F N 0.948 120.977 119.950 0.132 0.000 2.532 145 F HA 0.870 5.397 4.527 0.000 0.000 0.321 145 F C 0.536 176.407 175.800 0.117 0.000 1.089 145 F CA -0.420 57.628 58.000 0.081 0.000 0.926 145 F CB 2.781 41.817 39.000 0.060 0.000 1.168 145 F HN 0.787 nan 8.300 nan 0.000 0.459 146 A N 1.585 124.577 122.820 0.287 0.000 2.539 146 A HA 0.888 5.209 4.320 0.000 0.000 0.296 146 A C -1.911 175.748 177.584 0.125 0.000 1.073 146 A CA -0.750 51.429 52.037 0.236 0.000 0.700 146 A CB 1.675 20.868 19.000 0.322 0.000 1.296 146 A HN 0.502 nan 8.150 nan 0.000 0.405 147 V N 2.011 122.008 119.914 0.138 0.000 2.588 147 V HA 0.505 4.626 4.120 0.000 0.000 0.304 147 V C -0.470 175.754 176.094 0.217 0.000 1.042 147 V CA -0.625 61.709 62.300 0.058 0.000 0.877 147 V CB 1.697 33.469 31.823 -0.085 0.000 0.996 147 V HN 0.918 nan 8.190 nan 0.000 0.425 151 G N 0.382 109.079 108.800 -0.171 0.000 2.147 151 G HA2 0.059 4.019 3.960 0.000 0.000 0.244 151 G HA3 0.059 4.019 3.960 0.000 0.000 0.244 151 G C 0.050 174.550 174.900 -0.667 0.000 1.005 151 G CA 0.608 45.644 45.100 -0.107 0.000 0.713 151 G HN 0.959 nan 8.290 nan 0.000 0.515 152 A N -1.382 120.560 122.820 -1.465 0.000 2.601 152 A HA 0.859 5.179 4.320 0.000 0.000 0.291 152 A C -3.127 173.739 177.584 -1.195 0.000 1.075 152 A CA -0.849 50.334 52.037 -1.422 0.000 0.671 152 A CB 0.960 19.638 19.000 -0.536 0.000 1.277 152 A HN 0.127 nan 8.150 nan 0.000 0.417 153 P HA 0.304 nan 4.420 nan 0.000 0.271 153 P C -1.203 176.080 177.300 -0.029 0.000 1.216 153 P CA 0.392 63.421 63.100 -0.119 0.000 0.776 153 P CB 0.374 32.110 31.700 0.060 0.000 0.881 154 W N 3.109 124.341 121.300 -0.114 0.000 2.475 154 W HA 0.418 5.078 4.660 0.000 0.000 0.317 154 W C 0.311 176.822 176.519 -0.013 0.000 1.046 154 W CA -0.169 57.130 57.345 -0.076 0.000 1.215 154 W CB 1.346 30.765 29.460 -0.068 0.000 1.335 154 W HN 0.378 nan 8.180 nan 0.000 0.471 155 T N 2.611 116.779 114.554 -0.643 0.000 3.091 155 T HA 0.499 4.849 4.350 0.000 0.000 0.277 155 T C 0.826 175.092 174.700 -0.724 0.000 0.996 155 T CA 0.307 62.119 62.100 -0.480 0.000 0.897 155 T CB -0.298 68.421 68.868 -0.249 0.000 1.109 155 T HN 1.281 nan 8.240 nan 0.000 0.534 156 G N 1.042 108.942 108.800 -1.500 0.000 2.741 156 G HA2 0.098 4.058 3.960 0.000 0.000 0.222 156 G HA3 0.098 4.058 3.960 0.000 0.000 0.222 156 G C 0.906 175.443 174.900 -0.605 0.000 1.364 156 G CA -0.323 44.140 45.100 -1.061 0.000 0.866 156 G HN 0.993 nan 8.290 nan 0.000 0.555 157 A N -1.798 120.745 122.820 -0.461 0.000 1.929 157 A HA 0.149 4.469 4.320 0.000 0.000 0.216 157 A C 1.605 178.842 177.584 -0.578 0.000 1.176 157 A CA 2.240 53.958 52.037 -0.532 0.000 0.628 157 A CB -0.343 18.258 19.000 -0.665 0.000 0.816 157 A HN 0.928 nan 8.150 nan 0.000 0.444 158 H N -1.985 117.022 119.070 -0.104 0.000 2.592 158 H HA 0.331 4.888 4.556 0.000 0.000 0.279 158 H C 1.464 176.746 175.328 -0.077 0.000 1.089 158 H CA 0.403 56.408 56.048 -0.071 0.000 1.150 158 H CB 0.115 29.853 29.762 -0.039 0.000 1.575 158 H HN 0.605 nan 8.280 nan 0.000 0.547 159 G N 1.372 110.125 108.800 -0.079 0.000 2.179 159 G HA2 -0.346 3.615 3.960 0.000 0.000 0.260 159 G HA3 -0.346 3.615 3.960 0.000 0.000 0.260 159 G C 0.986 175.865 174.900 -0.035 0.000 0.977 159 G CA 0.649 45.704 45.100 -0.075 0.000 0.641 159 G HN 0.489 nan 8.290 nan 0.000 0.533 160 V N -2.173 117.739 119.914 -0.004 0.000 3.121 160 V HA 0.820 4.941 4.120 0.000 0.000 0.344 160 V C 1.113 177.240 176.094 0.054 0.000 1.390 160 V CA 0.337 62.661 62.300 0.041 0.000 1.177 160 V CB -0.077 31.787 31.823 0.069 0.000 1.163 160 V HN 1.644 nan 8.190 nan 0.000 0.484 161 A N 0.636 123.457 122.820 0.003 0.000 2.466 161 A HA 0.533 4.854 4.320 0.000 0.000 0.238 161 A C 1.525 179.213 177.584 0.174 0.000 1.074 161 A CA 0.773 52.866 52.037 0.095 0.000 0.774 161 A CB -0.544 18.484 19.000 0.047 0.000 1.015 161 A HN 2.158 nan 8.150 nan 0.000 0.498 162 G N 0.660 109.597 108.800 0.228 0.000 2.171 162 G HA2 -0.132 3.828 3.960 0.000 0.000 0.238 162 G HA3 -0.132 3.828 3.960 0.000 0.000 0.238 162 G C -0.098 174.984 174.900 0.303 0.000 1.039 162 G CA 0.295 45.538 45.100 0.239 0.000 0.759 162 G HN 0.791 nan 8.290 nan 0.000 0.501 186 T N -1.022 113.582 114.554 0.083 0.000 2.781 186 T HA -0.004 4.346 4.350 0.000 0.000 0.252 186 T C 1.619 176.390 174.700 0.118 0.000 1.039 186 T CA 1.501 63.658 62.100 0.094 0.000 1.147 186 T CB -0.993 67.928 68.868 0.088 0.000 0.865 186 T HN 0.146 nan 8.240 nan 0.000 0.423 187 N N -0.427 118.344 118.700 0.118 0.000 2.410 187 N HA 0.399 5.139 4.740 0.000 0.000 0.231 187 N C 0.332 175.870 175.510 0.048 0.000 1.172 187 N CA 0.159 53.296 53.050 0.146 0.000 0.849 187 N CB -0.840 37.741 38.487 0.156 0.000 1.116 187 N HN 0.679 nan 8.380 nan 0.000 0.485 188 C N 1.369 120.706 119.300 0.061 0.000 3.452 188 C HA 0.694 5.154 4.460 0.000 0.000 0.251 188 C C -0.317 174.715 174.990 0.070 0.000 1.160 188 C CA 0.070 59.111 59.018 0.038 0.000 1.328 188 C CB -1.596 26.154 27.740 0.017 0.000 1.819 188 C HN 0.756 nan 8.230 nan 0.000 0.543 189 S N 1.544 117.309 115.700 0.107 0.000 2.643 189 S HA 0.750 5.220 4.470 0.000 0.000 0.266 189 S C 0.070 174.758 174.600 0.148 0.000 1.130 189 S CA -0.029 58.235 58.200 0.106 0.000 0.817 189 S CB 0.320 63.575 63.200 0.092 0.000 1.107 189 S HN 1.267 nan 8.310 nan 0.000 0.471 193 L N 0.531 121.971 121.223 0.361 0.000 2.046 193 L HA -0.091 4.250 4.340 0.000 0.000 0.208 193 L C 2.618 179.713 176.870 0.375 0.000 1.077 193 L CA 2.025 57.105 54.840 0.400 0.000 0.747 193 L CB -0.320 41.911 42.059 0.286 0.000 0.896 193 L HN 0.601 nan 8.230 nan 0.000 0.432 194 R N 0.325 120.972 120.500 0.245 0.000 2.070 194 R HA -0.222 4.118 4.340 0.000 0.000 0.233 194 R C 2.496 178.913 176.300 0.195 0.000 1.137 194 R CA 1.780 57.993 56.100 0.187 0.000 0.945 194 R CB -0.211 30.156 30.300 0.112 0.000 0.845 194 R HN 0.173 nan 8.270 nan 0.000 0.430 195 R N -0.592 120.006 120.500 0.162 0.000 2.096 195 R HA -0.202 4.138 4.340 0.000 0.000 0.235 195 R C 2.036 178.356 176.300 0.034 0.000 1.127 195 R CA 1.938 58.094 56.100 0.094 0.000 0.968 195 R CB -0.485 29.871 30.300 0.094 0.000 0.861 195 R HN 0.456 nan 8.270 nan 0.000 0.440 196 W N 0.237 121.453 121.300 -0.139 0.000 2.379 196 W HA -0.260 4.400 4.660 0.000 0.000 0.307 196 W C 1.848 178.275 176.519 -0.153 0.000 1.200 196 W CA 1.663 58.800 57.345 -0.346 0.000 1.297 196 W CB -0.751 28.279 29.460 -0.717 0.000 1.140 196 W HN 0.157 nan 8.180 nan 0.000 0.507 197 Y N 1.682 121.866 120.300 -0.193 0.000 2.114 197 Y HA -0.289 4.262 4.550 0.000 0.000 0.282 197 Y C 2.132 177.769 175.900 -0.439 0.000 1.165 197 Y CA 2.751 60.607 58.100 -0.406 0.000 1.148 197 Y CB -0.656 37.783 38.460 -0.034 0.000 0.972 197 Y HN 0.102 nan 8.280 nan 0.000 0.504 198 E N -0.229 119.867 120.200 -0.174 0.000 2.418 198 E HA -0.200 4.150 4.350 0.000 0.000 0.197 198 E C 1.953 178.379 176.600 -0.290 0.000 1.026 198 E CA 0.642 56.926 56.400 -0.194 0.000 0.862 198 E CB -0.099 29.588 29.700 -0.021 0.000 0.799 198 E HN 0.688 nan 8.360 nan 0.000 0.518 199 Q N 0.427 119.996 119.800 -0.385 0.000 2.197 199 Q HA -0.178 4.162 4.340 0.000 0.000 0.207 199 Q C 0.811 176.618 176.000 -0.321 0.000 0.984 199 Q CA 1.242 56.841 55.803 -0.341 0.000 0.869 199 Q CB -0.053 28.433 28.738 -0.419 0.000 0.906 199 Q HN 0.360 nan 8.270 nan 0.000 0.426 200 Q N -1.232 118.317 119.800 -0.419 0.000 2.575 200 Q HA 0.469 4.809 4.340 0.000 0.000 0.290 200 Q C -2.997 172.742 176.000 -0.436 0.000 0.963 200 Q CA -2.271 53.321 55.803 -0.352 0.000 0.783 200 Q CB 1.278 29.835 28.738 -0.301 0.000 1.467 200 Q HN -0.252 nan 8.270 nan 0.000 0.402 201 P HA 0.133 nan 4.420 nan 0.000 0.265 201 P C -1.089 175.946 177.300 -0.441 0.000 1.193 201 P CA -0.114 62.773 63.100 -0.354 0.000 0.765 201 P CB 0.459 32.024 31.700 -0.226 0.000 0.823 202 R N 2.532 122.690 120.500 -0.570 0.000 2.637 202 R HA 0.300 4.641 4.340 0.000 0.000 0.291 202 R C 0.755 176.775 176.300 -0.466 0.000 0.963 202 R CA -0.743 54.944 56.100 -0.689 0.000 0.901 202 R CB 0.724 30.268 30.300 -1.259 0.000 1.160 202 R HN 0.337 nan 8.270 nan 0.000 0.457 203 N N 1.166 119.673 118.700 -0.322 0.000 2.550 203 N HA -0.059 4.681 4.740 0.000 0.000 0.186 203 N C -0.157 175.311 175.510 -0.070 0.000 1.110 203 N CA 0.784 53.756 53.050 -0.130 0.000 0.912 203 N CB -0.024 38.448 38.487 -0.024 0.000 0.968 203 N HN 0.499 nan 8.380 nan 0.000 0.448 204 Y N -1.152 119.102 120.300 -0.077 0.000 2.536 204 Y HA 0.702 5.252 4.550 0.000 0.000 0.347 204 Y C -2.784 173.208 175.900 0.154 0.000 1.000 204 Y CA -3.124 54.952 58.100 -0.040 0.000 1.051 204 Y CB 0.417 38.757 38.460 -0.201 0.000 1.259 204 Y HN -0.214 nan 8.280 nan 0.000 0.468 205 P HA 0.027 nan 4.420 nan 0.000 0.274 205 P C 0.668 178.004 177.300 0.060 0.000 1.237 205 P CA -0.467 62.717 63.100 0.139 0.000 0.793 205 P CB 1.661 33.417 31.700 0.093 0.000 0.977 206 L N 2.421 123.370 121.223 -0.457 0.000 2.043 206 L HA -0.160 4.180 4.340 0.000 0.000 0.212 206 L C 2.615 179.392 176.870 -0.155 0.000 1.075 206 L CA 1.928 56.308 54.840 -0.767 0.000 0.752 206 L CB -1.181 40.347 42.059 -0.885 0.000 0.891 206 L HN 0.400 nan 8.230 nan 0.000 0.432 207 R N -0.706 119.767 120.500 -0.045 0.000 2.159 207 R HA -0.149 4.191 4.340 0.000 0.000 0.237 207 R C 0.835 177.223 176.300 0.145 0.000 1.131 207 R CA 1.574 57.710 56.100 0.059 0.000 0.982 207 R CB -0.163 30.166 30.300 0.048 0.000 0.868 207 R HN 0.436 nan 8.270 nan 0.000 0.453 208 D N 0.429 120.948 120.400 0.198 0.000 2.336 208 D HA -0.043 4.597 4.640 0.000 0.000 0.228 208 D C 1.415 177.864 176.300 0.247 0.000 1.120 208 D CA -0.010 54.141 54.000 0.252 0.000 0.839 208 D CB 0.191 41.189 40.800 0.331 0.000 0.932 208 D HN 0.274 nan 8.370 nan 0.000 0.509 209 L N -0.387 120.978 121.223 0.238 0.000 2.021 209 L HA -0.255 4.085 4.340 0.000 0.000 0.215 209 L C 1.691 178.486 176.870 -0.126 0.000 1.074 209 L CA 1.584 56.512 54.840 0.145 0.000 0.760 209 L CB -0.221 41.895 42.059 0.094 0.000 0.889 209 L HN -0.075 nan 8.230 nan 0.000 0.433 210 F N -1.168 118.834 119.950 0.086 0.000 2.407 210 F HA -0.121 4.406 4.527 0.000 0.000 0.299 210 F C 2.206 177.950 175.800 -0.093 0.000 1.097 210 F CA 0.986 58.984 58.000 -0.005 0.000 1.422 210 F CB -0.696 38.311 39.000 0.012 0.000 1.067 210 F HN -0.095 nan 8.300 nan 0.000 0.539 211 V N -0.606 119.303 119.914 -0.009 0.000 2.358 211 V HA -0.264 3.856 4.120 0.000 0.000 0.246 211 V C 2.075 177.887 176.094 -0.470 0.000 1.047 211 V CA 1.935 64.081 62.300 -0.257 0.000 1.035 211 V CB -0.581 31.017 31.823 -0.375 0.000 0.658 211 V HN 0.428 nan 8.190 nan 0.000 0.452 212 H N -0.933 117.990 119.070 -0.245 0.000 2.729 212 H HA 0.431 4.988 4.556 0.000 0.000 0.263 212 H C 1.679 176.857 175.328 -0.249 0.000 0.961 212 H CA 1.004 56.843 56.048 -0.348 0.000 1.217 212 H CB 0.663 29.953 29.762 -0.786 0.000 1.447 212 H HN 0.460 nan 8.280 nan 0.000 0.496 213 A N 0.821 123.578 122.820 -0.106 0.000 2.589 213 A HA 0.090 4.410 4.320 0.000 0.000 0.283 213 A C 1.714 179.258 177.584 -0.067 0.000 1.187 213 A CA -0.170 51.869 52.037 0.004 0.000 0.957 213 A CB 0.362 19.496 19.000 0.222 0.000 1.175 213 A HN 0.267 nan 8.150 nan 0.000 0.532 214 E N 1.011 121.194 120.200 -0.029 0.000 2.130 214 E HA -0.246 4.104 4.350 0.000 0.000 0.196 214 E C 0.846 177.438 176.600 -0.012 0.000 0.998 214 E CA 1.886 58.309 56.400 0.039 0.000 0.806 214 E CB -0.117 29.617 29.700 0.057 0.000 0.738 214 E HN 0.759 nan 8.360 nan 0.000 0.459 215 N N -0.104 118.586 118.700 -0.016 0.000 2.322 215 N HA 0.163 4.903 4.740 0.000 0.000 0.194 215 N C -0.594 174.913 175.510 -0.006 0.000 1.126 215 N CA 0.090 53.132 53.050 -0.013 0.000 0.845 215 N CB 0.860 39.345 38.487 -0.003 0.000 0.976 215 N HN 0.105 nan 8.380 nan 0.000 0.475 216 A N 1.545 124.352 122.820 -0.020 0.000 2.520 216 A HA 0.141 4.461 4.320 0.000 0.000 0.245 216 A C -1.192 176.370 177.584 -0.037 0.000 1.072 216 A CA -0.933 51.105 52.037 0.001 0.000 0.761 216 A CB 0.270 19.235 19.000 -0.058 0.000 1.004 216 A HN 0.042 nan 8.150 nan 0.000 0.499 217 P HA -0.221 nan 4.420 nan 0.000 0.216 217 P C 1.300 178.588 177.300 -0.019 0.000 1.154 217 P CA 1.477 64.588 63.100 0.019 0.000 0.865 217 P CB -0.031 31.710 31.700 0.068 0.000 0.789 218 F N -0.149 119.693 119.950 -0.180 0.000 2.134 218 F HA -0.183 4.344 4.527 0.000 0.000 0.299 218 F C 1.919 177.514 175.800 -0.341 0.000 1.097 218 F CA 1.310 59.145 58.000 -0.275 0.000 1.264 218 F CB -0.668 38.056 39.000 -0.460 0.000 1.001 218 F HN -0.297 nan 8.300 nan 0.000 0.479 219 V N 0.408 120.119 119.914 -0.339 0.000 2.358 219 V HA -0.261 3.859 4.120 0.000 0.000 0.246 219 V C 2.413 178.393 176.094 -0.189 0.000 1.047 219 V CA 1.794 63.909 62.300 -0.309 0.000 1.035 219 V CB -0.735 30.884 31.823 -0.339 0.000 0.658 219 V HN 0.347 nan 8.190 nan 0.000 0.452 220 Q N -0.096 119.614 119.800 -0.150 0.000 2.084 220 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 220 Q C 2.548 178.475 176.000 -0.122 0.000 0.978 220 Q CA 1.842 57.585 55.803 -0.101 0.000 0.844 220 Q CB -0.494 28.204 28.738 -0.067 0.000 0.898 220 Q HN 0.614 nan 8.270 nan 0.000 0.426 221 S N 1.431 117.020 115.700 -0.185 0.000 2.382 221 S HA -0.125 4.345 4.470 0.000 0.000 0.228 221 S C 1.957 176.413 174.600 -0.240 0.000 1.027 221 S CA 0.861 58.939 58.200 -0.203 0.000 0.991 221 S CB -0.272 62.780 63.200 -0.247 0.000 0.823 221 S HN 0.345 nan 8.310 nan 0.000 0.469 222 L N 1.327 122.337 121.223 -0.355 0.000 2.017 222 L HA -0.069 4.271 4.340 0.000 0.000 0.208 222 L C 2.009 178.835 176.870 -0.074 0.000 1.073 222 L CA 1.398 56.088 54.840 -0.250 0.000 0.745 222 L CB -0.288 41.611 42.059 -0.267 0.000 0.894 222 L HN 0.271 nan 8.230 nan 0.000 0.432 223 L N -0.433 120.764 121.223 -0.043 0.000 2.046 223 L HA -0.192 4.149 4.340 0.000 0.000 0.208 223 L C 2.744 179.620 176.870 0.010 0.000 1.077 223 L CA 1.078 55.918 54.840 0.001 0.000 0.747 223 L CB -0.736 41.297 42.059 -0.043 0.000 0.896 223 L HN 0.309 nan 8.230 nan 0.000 0.432 224 E N 0.190 120.385 120.200 -0.007 0.000 2.077 224 E HA -0.191 4.159 4.350 0.000 0.000 0.193 224 E C 1.945 178.552 176.600 0.011 0.000 0.989 224 E CA 1.167 57.589 56.400 0.037 0.000 0.800 224 E CB -0.296 29.423 29.700 0.032 0.000 0.746 224 E HN 0.464 nan 8.360 nan 0.000 0.452 225 N N 0.825 119.508 118.700 -0.028 0.000 2.084 225 N HA -0.140 4.601 4.740 0.000 0.000 0.190 225 N C 1.704 177.214 175.510 0.001 0.000 1.030 225 N CA 1.723 54.753 53.050 -0.034 0.000 0.849 225 N CB -0.362 38.098 38.487 -0.045 0.000 1.012 225 N HN 0.160 nan 8.380 nan 0.000 0.423 226 A N 0.576 123.412 122.820 0.028 0.000 1.908 226 A HA -0.067 4.253 4.320 0.000 0.000 0.218 226 A C 2.287 179.924 177.584 0.088 0.000 1.181 226 A CA 2.047 54.122 52.037 0.062 0.000 0.627 226 A CB -1.172 17.876 19.000 0.079 0.000 0.818 226 A HN 0.343 nan 8.150 nan 0.000 0.445 227 A N -0.270 122.603 122.820 0.088 0.000 1.883 227 A HA -0.203 4.117 4.320 0.000 0.000 0.217 227 A C 2.260 179.891 177.584 0.077 0.000 1.186 227 A CA 1.681 53.800 52.037 0.137 0.000 0.624 227 A CB -0.502 18.619 19.000 0.202 0.000 0.822 227 A HN 0.570 nan 8.150 nan 0.000 0.444 228 R N -0.660 119.776 120.500 -0.106 0.000 2.081 228 R HA -0.074 4.266 4.340 0.000 0.000 0.235 228 R C 2.517 178.765 176.300 -0.087 0.000 1.131 228 R CA 1.200 57.107 56.100 -0.321 0.000 0.960 228 R CB -0.486 29.588 30.300 -0.377 0.000 0.856 228 R HN 0.524 nan 8.270 nan 0.000 0.436 229 A N 1.261 124.101 122.820 0.032 0.000 1.877 229 A HA -0.151 4.169 4.320 0.000 0.000 0.216 229 A C 2.161 179.890 177.584 0.242 0.000 1.186 229 A CA 1.285 53.419 52.037 0.161 0.000 0.620 229 A CB -0.478 18.685 19.000 0.271 0.000 0.822 229 A HN 0.177 nan 8.150 nan 0.000 0.443 230 I N -0.283 120.442 120.570 0.259 0.000 2.202 230 I HA -0.256 3.914 4.170 0.000 0.000 0.242 230 I C 2.964 179.213 176.117 0.221 0.000 1.091 230 I CA 1.050 62.531 61.300 0.302 0.000 1.368 230 I CB -0.327 37.835 38.000 0.269 0.000 1.058 230 I HN 0.345 nan 8.210 nan 0.000 0.410 231 A N 0.315 123.253 122.820 0.195 0.000 1.933 231 A HA -0.204 4.117 4.320 0.000 0.000 0.218 231 A C 2.378 180.032 177.584 0.117 0.000 1.175 231 A CA 2.418 54.571 52.037 0.192 0.000 0.628 231 A CB -1.102 18.053 19.000 0.258 0.000 0.814 231 A HN 0.396 nan 8.150 nan 0.000 0.444 232 T N 0.230 114.821 114.554 0.060 0.000 2.684 232 T HA -0.132 4.219 4.350 0.000 0.000 0.267 232 T C 2.255 176.968 174.700 0.022 0.000 1.036 232 T CA 1.827 63.938 62.100 0.020 0.000 1.148 232 T CB -0.383 68.477 68.868 -0.012 0.000 0.863 232 T HN 0.511 nan 8.240 nan 0.000 0.436 233 S N 1.072 116.786 115.700 0.023 0.000 2.382 233 S HA 0.011 4.481 4.470 0.000 0.000 0.228 233 S C 2.065 176.764 174.600 0.164 0.000 1.027 233 S CA 0.863 59.096 58.200 0.054 0.000 0.991 233 S CB -0.425 62.711 63.200 -0.107 0.000 0.823 233 S HN 0.407 nan 8.310 nan 0.000 0.469 234 I N 2.066 122.703 120.570 0.112 0.000 2.252 234 I HA -0.180 3.991 4.170 0.000 0.000 0.245 234 I C 2.017 178.182 176.117 0.080 0.000 1.102 234 I CA 0.883 62.236 61.300 0.089 0.000 1.385 234 I CB -0.435 37.608 38.000 0.071 0.000 1.064 234 I HN 0.221 nan 8.210 nan 0.000 0.414 235 N N 0.814 119.556 118.700 0.070 0.000 2.223 235 N HA -0.110 4.630 4.740 0.000 0.000 0.185 235 N C 1.880 177.387 175.510 -0.005 0.000 1.016 235 N CA 1.249 54.322 53.050 0.040 0.000 0.863 235 N CB -0.239 38.274 38.487 0.043 0.000 0.983 235 N HN 0.351 nan 8.380 nan 0.000 0.429 236 L N -1.276 119.929 121.223 -0.030 0.000 2.127 236 L HA 0.044 4.385 4.340 0.000 0.000 0.203 236 L C 1.652 178.374 176.870 -0.247 0.000 1.080 236 L CA 0.723 55.467 54.840 -0.160 0.000 0.768 236 L CB -0.287 41.625 42.059 -0.244 0.000 0.924 236 L HN -0.000 nan 8.230 nan 0.000 0.444 237 F N -0.221 119.673 119.950 -0.094 0.000 2.416 237 F HA -0.064 4.464 4.527 0.000 0.000 0.296 237 F C 0.821 176.559 175.800 -0.104 0.000 1.099 237 F CA 0.544 58.471 58.000 -0.122 0.000 1.427 237 F CB -0.166 38.752 39.000 -0.136 0.000 1.079 237 F HN 0.105 nan 8.300 nan 0.000 0.536 238 D N 0.507 120.956 120.400 0.082 0.000 2.737 238 D HA -0.148 4.492 4.640 0.000 0.000 0.238 238 D C -2.367 173.943 176.300 0.017 0.000 1.157 238 D CA -0.065 53.952 54.000 0.028 0.000 0.694 238 D CB -0.581 40.218 40.800 -0.001 0.000 1.021 238 D HN 0.115 nan 8.370 nan 0.000 0.420 239 P HA 0.161 nan 4.420 nan 0.000 0.274 239 P C 0.503 177.768 177.300 -0.058 0.000 1.246 239 P CA -0.286 62.796 63.100 -0.031 0.000 0.795 239 P CB 0.782 32.441 31.700 -0.069 0.000 1.006 240 D N -0.398 119.967 120.400 -0.058 0.000 2.149 240 D HA 0.066 4.706 4.640 0.000 0.000 0.201 240 D C 0.661 176.896 176.300 -0.108 0.000 0.972 240 D CA 1.298 55.258 54.000 -0.067 0.000 0.835 240 D CB 0.334 41.104 40.800 -0.049 0.000 0.966 240 D HN 0.496 nan 8.370 nan 0.000 0.476 241 A N -0.041 122.699 122.820 -0.133 0.000 2.606 241 A HA 0.547 4.867 4.320 0.000 0.000 0.293 241 A C -1.325 176.121 177.584 -0.229 0.000 1.082 241 A CA -0.566 51.358 52.037 -0.189 0.000 0.685 241 A CB 1.996 20.910 19.000 -0.142 0.000 1.284 241 A HN -0.102 nan 8.150 nan 0.000 0.408 242 V N 1.674 121.391 119.914 -0.328 0.000 2.483 242 V HA 0.439 4.559 4.120 0.000 0.000 0.297 242 V C -0.632 175.343 176.094 -0.198 0.000 1.027 242 V CA -0.160 61.954 62.300 -0.310 0.000 0.855 242 V CB 1.411 32.932 31.823 -0.503 0.000 0.995 242 V HN 0.696 nan 8.190 nan 0.000 0.424 243 I N 5.685 126.162 120.570 -0.156 0.000 2.315 243 I HA 0.415 4.585 4.170 0.000 0.000 0.291 243 I C -0.472 175.533 176.117 -0.186 0.000 1.006 243 I CA -0.226 60.998 61.300 -0.127 0.000 1.265 243 I CB 1.139 39.072 38.000 -0.111 0.000 1.387 243 I HN 0.345 nan 8.210 nan 0.000 0.475 244 L N 6.384 127.561 121.223 -0.077 0.000 2.307 244 L HA 0.819 5.159 4.340 0.000 0.000 0.284 244 L C 0.511 177.329 176.870 -0.087 0.000 1.023 244 L CA -0.199 54.587 54.840 -0.090 0.000 0.810 244 L CB 1.556 43.641 42.059 0.043 0.000 1.231 244 L HN 0.821 nan 8.230 nan 0.000 0.423 245 G N 1.001 109.729 108.800 -0.121 0.000 2.588 245 G HA2 0.689 4.649 3.960 0.000 0.000 0.281 245 G HA3 0.689 4.649 3.960 0.000 0.000 0.281 245 G C -0.622 174.305 174.900 0.045 0.000 1.223 245 G CA -0.062 45.052 45.100 0.023 0.000 0.871 245 G HN 0.970 nan 8.290 nan 0.000 0.492 246 G N -2.307 106.582 108.800 0.147 0.000 2.570 246 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 246 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 246 G C 1.006 175.869 174.900 -0.063 0.000 1.257 246 G CA 0.550 45.682 45.100 0.053 0.000 0.846 246 G HN 1.968 nan 8.290 nan 0.000 0.627 247 G N -0.761 108.008 108.800 -0.052 0.000 2.450 247 G HA2 0.223 4.183 3.960 0.000 0.000 0.220 247 G HA3 0.223 4.183 3.960 0.000 0.000 0.220 247 G C 1.334 176.198 174.900 -0.061 0.000 1.130 247 G CA 1.912 46.981 45.100 -0.053 0.000 0.760 247 G HN 1.373 nan 8.290 nan 0.000 0.557 253 A N 1.290 124.161 122.820 0.085 0.000 2.979 253 A HA -0.247 4.073 4.320 0.000 0.000 0.260 253 A C 0.280 177.870 177.584 0.010 0.000 1.282 253 A CA 0.854 52.922 52.037 0.052 0.000 0.971 253 A CB -2.455 16.570 19.000 0.041 0.000 1.124 253 A HN 0.591 nan 8.150 nan 0.000 0.826 254 F N 2.087 121.935 119.950 -0.170 0.000 2.602 254 F HA 0.399 4.926 4.527 0.000 0.000 0.385 254 F C -1.131 174.471 175.800 -0.330 0.000 1.063 254 F CA -0.559 57.134 58.000 -0.511 0.000 1.233 254 F CB 0.686 39.379 39.000 -0.513 0.000 1.067 254 F HN 0.206 nan 8.300 nan 0.000 0.564 255 P HA 0.100 nan 4.420 nan 0.000 0.231 255 P C 0.376 177.387 177.300 -0.481 0.000 1.811 255 P CA -0.088 62.658 63.100 -0.591 0.000 1.051 255 P CB 0.419 31.822 31.700 -0.495 0.000 1.951 256 R N 2.386 122.838 120.500 -0.080 0.000 2.091 256 R HA -0.177 4.163 4.340 0.000 0.000 0.238 256 R C 1.548 177.834 176.300 -0.022 0.000 1.136 256 R CA 1.760 57.936 56.100 0.126 0.000 0.959 256 R CB -0.023 30.368 30.300 0.152 0.000 0.856 256 R HN 0.313 nan 8.270 nan 0.000 0.437 257 E N -0.860 119.298 120.200 -0.069 0.000 2.077 257 E HA -0.140 4.211 4.350 0.000 0.000 0.193 257 E C 1.897 178.425 176.600 -0.120 0.000 0.989 257 E CA 1.798 58.141 56.400 -0.094 0.000 0.800 257 E CB -0.025 29.628 29.700 -0.079 0.000 0.746 257 E HN 0.388 nan 8.360 nan 0.000 0.452 258 T N 1.623 116.094 114.554 -0.139 0.000 2.746 258 T HA -0.143 4.207 4.350 0.000 0.000 0.267 258 T C 1.860 176.488 174.700 -0.121 0.000 1.039 258 T CA 0.834 62.852 62.100 -0.136 0.000 1.142 258 T CB -0.222 68.550 68.868 -0.161 0.000 0.866 258 T HN 0.037 nan 8.240 nan 0.000 0.444 259 L N 1.337 122.487 121.223 -0.122 0.000 2.017 259 L HA -0.035 4.305 4.340 0.000 0.000 0.208 259 L C 2.433 179.260 176.870 -0.073 0.000 1.073 259 L CA 1.477 56.288 54.840 -0.047 0.000 0.745 259 L CB -0.687 41.406 42.059 0.056 0.000 0.894 259 L HN 0.063 nan 8.230 nan 0.000 0.432 260 V N 0.302 120.121 119.914 -0.158 0.000 2.287 260 V HA -0.197 3.923 4.120 0.000 0.000 0.248 260 V C 1.921 177.811 176.094 -0.340 0.000 1.053 260 V CA 1.057 63.120 62.300 -0.396 0.000 1.027 260 V CB -1.480 30.042 31.823 -0.502 0.000 0.646 260 V HN 0.564 nan 8.190 nan 0.000 0.447 264 Q N 1.476 121.317 119.800 0.069 0.000 2.226 264 Q HA 0.005 4.345 4.340 0.000 0.000 0.204 264 Q C 1.867 177.909 176.000 0.071 0.000 0.975 264 Q CA 1.113 57.003 55.803 0.146 0.000 0.866 264 Q CB -0.156 28.638 28.738 0.092 0.000 0.915 264 Q HN 0.464 nan 8.270 nan 0.000 0.440 265 K N -0.144 120.173 120.400 -0.138 0.000 2.152 265 K HA -0.166 4.154 4.320 0.000 0.000 0.206 265 K C 1.047 177.417 176.600 -0.383 0.000 1.048 265 K CA 1.226 57.295 56.287 -0.363 0.000 0.933 265 K CB -0.006 32.087 32.500 -0.678 0.000 0.721 265 K HN 0.315 nan 8.250 nan 0.000 0.447 266 Y N 0.556 120.880 120.300 0.040 0.000 2.457 266 Y HA 0.196 4.746 4.550 0.000 0.000 0.263 266 Y C 0.522 176.459 175.900 0.062 0.000 1.164 266 Y CA -0.267 57.858 58.100 0.041 0.000 1.274 266 Y CB 0.053 38.543 38.460 0.050 0.000 1.097 266 Y HN -0.140 nan 8.280 nan 0.000 0.523 267 L N 1.184 122.527 121.223 0.200 0.000 2.305 267 L HA 0.488 4.828 4.340 0.000 0.000 0.281 267 L C 0.990 177.933 176.870 0.121 0.000 1.085 267 L CA -0.570 54.391 54.840 0.202 0.000 0.813 267 L CB 0.457 42.698 42.059 0.303 0.000 1.157 267 L HN 0.166 nan 8.230 nan 0.000 0.436 268 R N 2.292 122.854 120.500 0.103 0.000 2.538 268 R HA 0.516 4.856 4.340 0.000 0.000 0.282 268 R C 0.124 176.469 176.300 0.076 0.000 1.009 268 R CA 0.410 56.547 56.100 0.061 0.000 1.063 268 R CB -0.664 29.667 30.300 0.051 0.000 0.945 268 R HN 0.765 nan 8.270 nan 0.000 0.414 269 R N 3.596 124.111 120.500 0.026 0.000 2.664 269 R HA 0.633 4.973 4.340 0.000 0.000 0.286 269 R C -1.084 175.235 176.300 0.031 0.000 0.967 269 R CA -0.684 55.440 56.100 0.040 0.000 0.933 269 R CB 0.140 30.405 30.300 -0.059 0.000 1.146 269 R HN 0.817 nan 8.270 nan 0.000 0.468 270 P HA 0.039 nan 4.420 nan 0.000 0.216 270 P C -0.445 176.912 177.300 0.094 0.000 1.153 270 P CA 0.595 63.739 63.100 0.075 0.000 0.844 270 P CB 0.179 31.907 31.700 0.047 0.000 0.787 271 L N 1.146 122.407 121.223 0.064 0.000 2.329 271 L HA 0.359 4.700 4.340 0.000 0.000 0.279 271 L C -1.690 175.217 176.870 0.061 0.000 1.014 271 L CA -1.904 52.970 54.840 0.057 0.000 0.814 271 L CB 1.430 43.507 42.059 0.029 0.000 1.257 271 L HN -0.155 nan 8.230 nan 0.000 0.424 272 P HA -0.064 nan 4.420 nan 0.000 0.249 272 P C 1.078 178.434 177.300 0.094 0.000 1.229 272 P CA 0.633 63.770 63.100 0.061 0.000 0.788 272 P CB 0.056 31.782 31.700 0.044 0.000 1.072 273 H N 1.669 120.768 119.070 0.049 0.000 2.290 273 H HA -0.105 4.451 4.556 0.000 0.000 0.298 273 H C 1.394 176.760 175.328 0.063 0.000 1.087 273 H CA 1.785 57.873 56.048 0.068 0.000 1.291 273 H CB -0.027 29.764 29.762 0.049 0.000 1.369 273 H HN 0.184 nan 8.280 nan 0.000 0.492 274 Q N -0.157 119.643 119.800 -0.001 0.000 2.472 274 Q HA -0.013 4.328 4.340 0.000 0.000 0.208 274 Q C 1.862 177.834 176.000 -0.047 0.000 0.958 274 Q CA 0.618 56.389 55.803 -0.053 0.000 0.932 274 Q CB 0.628 29.388 28.738 0.037 0.000 1.007 274 Q HN 0.260 nan 8.270 nan 0.000 0.508 275 V N -0.996 118.898 119.914 -0.032 0.000 3.480 275 V HA 0.135 4.255 4.120 0.000 0.000 0.263 275 V C 0.259 176.326 176.094 -0.045 0.000 1.442 275 V CA -0.071 62.211 62.300 -0.030 0.000 1.053 275 V CB 1.508 33.321 31.823 -0.017 0.000 0.846 275 V HN 0.028 nan 8.190 nan 0.000 0.440 276 V N 3.741 123.621 119.914 -0.055 0.000 2.521 276 V HA 0.322 4.442 4.120 0.000 0.000 0.286 276 V C 0.347 176.361 176.094 -0.134 0.000 1.034 276 V CA 0.059 62.285 62.300 -0.122 0.000 1.045 276 V CB 0.592 32.310 31.823 -0.175 0.000 0.974 276 V HN 0.481 nan 8.190 nan 0.000 0.480 277 R N 5.910 126.312 120.500 -0.163 0.000 2.312 277 R HA 0.433 4.773 4.340 0.000 0.000 0.311 277 R C -1.250 174.930 176.300 -0.200 0.000 1.004 277 R CA -0.299 55.748 56.100 -0.089 0.000 0.902 277 R CB 1.314 31.577 30.300 -0.061 0.000 1.073 277 R HN 0.603 nan 8.270 nan 0.000 0.457 278 F N 2.979 122.906 119.950 -0.038 0.000 2.415 278 F HA 0.387 4.914 4.527 0.000 0.000 0.348 278 F C 0.092 175.871 175.800 -0.035 0.000 1.119 278 F CA -0.640 57.341 58.000 -0.032 0.000 1.069 278 F CB 1.015 40.002 39.000 -0.023 0.000 1.124 278 F HN 0.229 nan 8.300 nan 0.000 0.472 279 I N 2.760 123.386 120.570 0.094 0.000 2.509 279 I HA 0.549 4.719 4.170 0.000 0.000 0.293 279 I C -0.249 175.900 176.117 0.054 0.000 1.020 279 I CA -0.822 60.505 61.300 0.044 0.000 1.088 279 I CB 1.905 39.894 38.000 -0.017 0.000 1.267 279 I HN 0.608 nan 8.210 nan 0.000 0.430 280 A N 4.385 127.234 122.820 0.049 0.000 2.320 280 A HA 0.814 5.134 4.320 0.000 0.000 0.287 280 A C 0.344 177.960 177.584 0.054 0.000 1.181 280 A CA -0.417 51.647 52.037 0.046 0.000 0.831 280 A CB 0.212 19.235 19.000 0.039 0.000 1.102 280 A HN 0.883 nan 8.150 nan 0.000 0.513 281 A N 2.437 125.300 122.820 0.072 0.000 2.483 281 A HA 0.472 4.792 4.320 0.000 0.000 0.238 281 A C 0.896 178.557 177.584 0.128 0.000 1.070 281 A CA 0.429 52.552 52.037 0.143 0.000 0.770 281 A CB 0.021 19.183 19.000 0.269 0.000 1.008 281 A HN 1.274 nan 8.150 nan 0.000 0.497 282 S N 0.523 116.333 115.700 0.182 0.000 2.545 282 S HA 0.413 4.883 4.470 0.000 0.000 0.275 282 S C 0.184 174.833 174.600 0.081 0.000 1.299 282 S CA 0.079 58.383 58.200 0.174 0.000 1.048 282 S CB 0.407 63.831 63.200 0.373 0.000 0.938 282 S HN 1.096 nan 8.310 nan 0.000 0.496 283 S N 3.437 119.146 115.700 0.014 0.000 2.718 283 S HA 0.604 5.074 4.470 0.000 0.000 0.294 283 S C -0.889 173.653 174.600 -0.097 0.000 1.157 283 S CA -0.481 57.686 58.200 -0.055 0.000 1.121 283 S CB 0.457 63.632 63.200 -0.043 0.000 1.015 283 S HN 0.688 nan 8.310 nan 0.000 0.479 284 S N 2.996 118.590 115.700 -0.178 0.000 2.556 284 S HA 0.351 4.821 4.470 0.000 0.000 0.271 284 S C 0.448 174.863 174.600 -0.308 0.000 1.135 284 S CA -0.518 57.553 58.200 -0.215 0.000 0.858 284 S CB 1.721 64.801 63.200 -0.201 0.000 1.114 284 S HN 0.700 nan 8.310 nan 0.000 0.468 285 D N 1.546 121.738 120.400 -0.347 0.000 2.126 285 D HA -0.099 4.541 4.640 0.000 0.000 0.190 285 D C 0.941 176.842 176.300 -0.664 0.000 1.001 285 D CA 1.938 55.607 54.000 -0.551 0.000 0.841 285 D CB -0.138 40.224 40.800 -0.730 0.000 0.949 285 D HN 0.550 nan 8.370 nan 0.000 0.446 286 F N 0.120 119.890 119.950 -0.299 0.000 2.732 286 F HA 0.201 4.728 4.527 0.000 0.000 0.303 286 F C 1.814 177.332 175.800 -0.469 0.000 1.110 286 F CA -0.271 57.534 58.000 -0.324 0.000 1.355 286 F CB -0.269 38.557 39.000 -0.290 0.000 1.081 286 F HN -0.116 nan 8.300 nan 0.000 0.565 287 N N 0.892 119.270 118.700 -0.537 0.000 2.061 287 N HA -0.171 4.570 4.740 0.000 0.000 0.193 287 N C 2.359 177.656 175.510 -0.354 0.000 1.030 287 N CA 1.566 54.089 53.050 -0.878 0.000 0.856 287 N CB -0.939 36.988 38.487 -0.933 0.000 1.023 287 N HN 0.367 nan 8.380 nan 0.000 0.424 288 G N 0.335 109.007 108.800 -0.213 0.000 2.433 288 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 288 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 288 G C 1.648 176.544 174.900 -0.007 0.000 1.186 288 G CA 1.316 46.364 45.100 -0.087 0.000 0.779 288 G HN 0.471 nan 8.290 nan 0.000 0.543 289 A N -0.006 122.818 122.820 0.007 0.000 1.902 289 A HA -0.077 4.243 4.320 0.000 0.000 0.217 289 A C 2.366 179.996 177.584 0.076 0.000 1.181 289 A CA 1.885 53.968 52.037 0.076 0.000 0.623 289 A CB -0.389 18.695 19.000 0.139 0.000 0.818 289 A HN 0.374 nan 8.150 nan 0.000 0.443 290 Q N -0.739 119.083 119.800 0.036 0.000 2.124 290 Q HA -0.136 4.205 4.340 0.000 0.000 0.202 290 Q C 2.251 178.387 176.000 0.227 0.000 0.977 290 Q CA 1.438 57.303 55.803 0.104 0.000 0.850 290 Q CB -0.580 28.189 28.738 0.052 0.000 0.901 290 Q HN 0.687 nan 8.270 nan 0.000 0.429 291 G N 0.967 109.906 108.800 0.231 0.000 2.446 291 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 291 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 291 G C 1.569 176.590 174.900 0.201 0.000 1.168 291 G CA 1.207 46.461 45.100 0.257 0.000 0.771 291 G HN 0.443 nan 8.290 nan 0.000 0.551 292 A N 1.215 124.134 122.820 0.165 0.000 1.908 292 A HA 0.208 4.528 4.320 0.000 0.000 0.218 292 A C 2.838 180.532 177.584 0.185 0.000 1.181 292 A CA 2.431 54.569 52.037 0.168 0.000 0.627 292 A CB -0.863 18.228 19.000 0.152 0.000 0.818 292 A HN 0.847 nan 8.150 nan 0.000 0.445 293 A N -0.136 122.790 122.820 0.176 0.000 1.902 293 A HA -0.099 4.221 4.320 0.000 0.000 0.217 293 A C 2.122 179.822 177.584 0.194 0.000 1.181 293 A CA 1.567 53.712 52.037 0.180 0.000 0.623 293 A CB -0.632 18.447 19.000 0.131 0.000 0.818 293 A HN 0.504 nan 8.150 nan 0.000 0.443 294 I N -0.286 120.389 120.570 0.176 0.000 2.163 294 I HA -0.281 3.889 4.170 0.000 0.000 0.243 294 I C 2.371 178.591 176.117 0.172 0.000 1.085 294 I CA 1.230 62.620 61.300 0.150 0.000 1.347 294 I CB -0.321 37.757 38.000 0.130 0.000 1.044 294 I HN 0.300 nan 8.210 nan 0.000 0.408 295 L N 0.276 121.602 121.223 0.172 0.000 2.046 295 L HA -0.187 4.153 4.340 0.000 0.000 0.208 295 L C 2.831 179.727 176.870 0.044 0.000 1.077 295 L CA 1.277 56.190 54.840 0.121 0.000 0.747 295 L CB -0.781 41.352 42.059 0.124 0.000 0.896 295 L HN 0.243 nan 8.230 nan 0.000 0.432 296 A N -0.996 121.898 122.820 0.124 0.000 1.902 296 A HA -0.264 4.057 4.320 0.000 0.000 0.217 296 A C 2.288 179.967 177.584 0.157 0.000 1.181 296 A CA 1.518 53.660 52.037 0.175 0.000 0.623 296 A CB -0.853 18.368 19.000 0.368 0.000 0.818 296 A HN 0.454 nan 8.150 nan 0.000 0.443 297 H N -0.054 119.072 119.070 0.093 0.000 2.319 297 H HA -0.130 4.426 4.556 0.000 0.000 0.299 297 H C 2.104 177.438 175.328 0.010 0.000 1.092 297 H CA 2.211 58.300 56.048 0.068 0.000 1.302 297 H CB -0.189 29.608 29.762 0.058 0.000 1.373 297 H HN 0.640 nan 8.280 nan 0.000 0.497 298 Q N -0.019 119.887 119.800 0.176 0.000 2.084 298 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 298 Q C 2.574 178.524 176.000 -0.082 0.000 0.978 298 Q CA 1.441 57.288 55.803 0.073 0.000 0.844 298 Q CB 0.069 28.841 28.738 0.057 0.000 0.898 298 Q HN 0.440 nan 8.270 nan 0.000 0.426 299 R N -0.967 119.368 120.500 -0.274 0.000 2.100 299 R HA 0.001 4.341 4.340 0.000 0.000 0.220 299 R C 1.097 177.093 176.300 -0.507 0.000 1.091 299 R CA 0.835 56.602 56.100 -0.555 0.000 0.986 299 R CB 0.260 29.935 30.300 -1.041 0.000 0.888 299 R HN 0.186 nan 8.270 nan 0.000 0.444 300 F N -0.505 119.456 119.950 0.018 0.000 2.682 300 F HA 0.364 4.891 4.527 0.000 0.000 0.308 300 F C 0.613 176.383 175.800 -0.050 0.000 1.093 300 F CA -0.162 57.844 58.000 0.010 0.000 1.244 300 F CB 0.354 39.382 39.000 0.047 0.000 1.052 300 F HN -0.181 nan 8.300 nan 0.000 0.573 301 L N -0.293 120.916 121.223 -0.023 0.000 2.194 301 L HA 0.536 4.876 4.340 0.000 0.000 0.248 301 L C -2.082 174.729 176.870 -0.099 0.000 1.071 301 L CA -2.011 52.718 54.840 -0.185 0.000 0.901 301 L CB 1.429 43.171 42.059 -0.528 0.000 1.497 301 L HN -0.306 nan 8.230 nan 0.000 0.442 302 P HA 0.000 nan 4.420 nan 0.000 0.216 302 P CA 0.000 63.049 63.100 -0.086 0.000 0.800 302 P CB 0.000 31.715 31.700 0.024 0.000 0.726