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 1bap_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKLGFLVKQ PEEPWFQTEW KFADKAGKDL GFEVIKIAVP DGEKTLNAID DATA SEQUENCE SLAASGAKGF VICTPDPKLG SAIVAKARGY DMKVIAVDDQ FVNAKGKPMD DATA SEQUENCE TVPLVMMAAT KIGERQGQEL YKEMQKRGWD VKESAVMAIT ANELDTARRR DATA SEQUENCE TTGSMDALKA AGFPEKQIYQ VPTKSNDIPG AFDAANSMLV QHPEVKHWLI DATA SEQUENCE VGMNDSTVLG GVRATEGQGF KAADIIGIGI NGVDAVSELS KAQATGFYGS DATA SEQUENCE LLGSPDVHGY KSSEMLYNWV AKDVEPPKFT EVTDVVLITR DNFKEELEKK DATA SEQUENCE GLGGK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.565 175.510 0.092 0.000 1.280 2 N CA 0.000 53.092 53.050 0.069 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 L N 2.353 123.662 121.223 0.142 0.000 2.490 3 L HA 0.384 4.724 4.340 -0.001 0.000 0.274 3 L C 0.104 177.078 176.870 0.172 0.000 1.201 3 L CA 0.343 55.276 54.840 0.156 0.000 0.869 3 L CB -0.033 42.164 42.059 0.230 0.000 1.123 3 L HN 0.640 nan 8.230 nan 0.000 0.484 4 K N 6.690 127.157 120.400 0.111 0.000 2.274 4 K HA 0.588 4.908 4.320 -0.001 0.000 0.262 4 K C -1.314 175.335 176.600 0.083 0.000 0.961 4 K CA -0.614 55.739 56.287 0.110 0.000 0.833 4 K CB 1.621 34.158 32.500 0.062 0.000 1.102 4 K HN 0.521 nan 8.250 nan 0.000 0.436 5 L N 1.102 122.393 121.223 0.113 0.000 2.381 5 L HA 0.519 4.859 4.340 -0.001 0.000 0.268 5 L C 0.468 177.436 176.870 0.164 0.000 0.997 5 L CA -1.107 53.778 54.840 0.075 0.000 0.818 5 L CB 2.109 44.107 42.059 -0.103 0.000 1.310 5 L HN 0.689 nan 8.230 nan 0.000 0.416 6 G N 0.513 109.436 108.800 0.205 0.000 2.448 6 G HA2 0.537 4.496 3.960 -0.001 0.000 0.285 6 G HA3 0.537 4.496 3.960 -0.001 0.000 0.285 6 G C -1.539 173.568 174.900 0.344 0.000 1.176 6 G CA -0.074 45.173 45.100 0.245 0.000 0.852 6 G HN 0.356 nan 8.290 nan 0.000 0.530 7 F N 1.935 122.042 119.950 0.262 0.000 2.771 7 F HA 0.445 4.972 4.527 -0.001 0.000 0.365 7 F C -0.999 175.109 175.800 0.513 0.000 1.169 7 F CA -0.953 57.285 58.000 0.397 0.000 1.093 7 F CB 1.387 40.665 39.000 0.463 0.000 1.363 7 F HN 0.141 nan 8.300 nan 0.000 0.496 8 L N 5.966 127.450 121.223 0.434 0.000 2.275 8 L HA 0.688 5.028 4.340 -0.001 0.000 0.288 8 L C -0.419 176.599 176.870 0.248 0.000 1.046 8 L CA -0.855 54.188 54.840 0.339 0.000 0.805 8 L CB 1.481 43.630 42.059 0.150 0.000 1.193 8 L HN 0.362 nan 8.230 nan 0.000 0.426 9 V N 0.894 120.890 119.914 0.137 0.000 2.789 9 V HA 0.550 4.669 4.120 -0.001 0.000 0.311 9 V C 0.702 176.593 176.094 -0.337 0.000 1.073 9 V CA -0.817 61.326 62.300 -0.261 0.000 0.921 9 V CB 1.730 33.227 31.823 -0.544 0.000 1.009 9 V HN 0.800 nan 8.190 nan 0.000 0.426 10 K N 2.254 122.345 120.400 -0.515 0.000 2.103 10 K HA 0.093 4.412 4.320 -0.001 0.000 0.204 10 K C 0.465 176.902 176.600 -0.272 0.000 1.052 10 K CA 1.128 57.232 56.287 -0.305 0.000 0.945 10 K CB 0.061 32.433 32.500 -0.212 0.000 0.722 10 K HN 0.777 nan 8.250 nan 0.000 0.443 11 Q N 1.055 120.592 119.800 -0.438 0.000 2.771 11 Q HA 0.203 4.542 4.340 -0.001 0.000 0.247 11 Q C -2.285 173.681 176.000 -0.057 0.000 0.986 11 Q CA -1.847 53.884 55.803 -0.121 0.000 0.713 11 Q CB 2.077 30.867 28.738 0.087 0.000 1.241 11 Q HN 0.084 nan 8.270 nan 0.000 0.488 12 P HA -0.175 nan 4.420 nan 0.000 0.233 12 P C 0.754 178.065 177.300 0.018 0.000 1.167 12 P CA 1.002 64.017 63.100 -0.142 0.000 0.770 12 P CB 0.478 32.175 31.700 -0.004 0.000 0.837 13 E N 0.350 120.588 120.200 0.063 0.000 2.371 13 E HA -0.044 4.306 4.350 -0.001 0.000 0.194 13 E C 0.358 177.013 176.600 0.092 0.000 1.012 13 E CA 0.436 56.883 56.400 0.077 0.000 0.860 13 E CB -0.555 29.182 29.700 0.061 0.000 0.811 13 E HN 0.322 nan 8.360 nan 0.000 0.502 14 E N 1.883 122.169 120.200 0.144 0.000 2.289 14 E HA 0.097 4.446 4.350 -0.001 0.000 0.278 14 E C -1.855 174.820 176.600 0.125 0.000 1.032 14 E CA -2.027 54.466 56.400 0.154 0.000 0.854 14 E CB 1.338 31.189 29.700 0.252 0.000 1.046 14 E HN -0.066 nan 8.360 nan 0.000 0.409 15 P HA -0.216 nan 4.420 nan 0.000 0.217 15 P C 1.052 178.370 177.300 0.030 0.000 1.148 15 P CA 0.983 64.119 63.100 0.060 0.000 0.828 15 P CB 0.043 31.774 31.700 0.051 0.000 0.783 16 W N 0.009 121.205 121.300 -0.174 0.000 2.301 16 W HA -0.252 4.407 4.660 -0.001 0.000 0.325 16 W C 1.638 177.927 176.519 -0.383 0.000 1.250 16 W CA 1.611 58.750 57.345 -0.343 0.000 1.261 16 W CB -1.209 27.935 29.460 -0.527 0.000 1.157 16 W HN -0.045 nan 8.180 nan 0.000 0.473 17 F N 0.771 120.737 119.950 0.028 0.000 2.206 17 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 17 F C 2.775 178.368 175.800 -0.345 0.000 1.090 17 F CA 1.668 59.556 58.000 -0.186 0.000 1.323 17 F CB -0.837 38.052 39.000 -0.185 0.000 1.028 17 F HN -0.078 nan 8.300 nan 0.000 0.492 18 Q N -0.277 119.498 119.800 -0.040 0.000 2.135 18 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 18 Q C 2.043 178.086 176.000 0.072 0.000 0.981 18 Q CA 2.131 57.971 55.803 0.062 0.000 0.856 18 Q CB -0.519 28.281 28.738 0.104 0.000 0.902 18 Q HN 0.343 nan 8.270 nan 0.000 0.425 19 T N 0.737 115.263 114.554 -0.046 0.000 2.857 19 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 19 T C 1.438 176.122 174.700 -0.027 0.000 1.048 19 T CA 1.015 63.094 62.100 -0.036 0.000 1.139 19 T CB -0.083 68.673 68.868 -0.187 0.000 0.874 19 T HN 0.315 nan 8.240 nan 0.000 0.455 20 E N -0.032 120.048 120.200 -0.201 0.000 2.077 20 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 20 E C 2.021 178.464 176.600 -0.261 0.000 0.989 20 E CA 0.888 57.166 56.400 -0.202 0.000 0.800 20 E CB -0.085 29.531 29.700 -0.140 0.000 0.746 20 E HN 0.501 nan 8.360 nan 0.000 0.452 21 W N 1.715 122.812 121.300 -0.339 0.000 2.355 21 W HA -0.145 4.514 4.660 -0.001 0.000 0.309 21 W C 2.394 178.794 176.519 -0.199 0.000 1.206 21 W CA 0.918 58.060 57.345 -0.338 0.000 1.284 21 W CB -0.806 28.577 29.460 -0.128 0.000 1.145 21 W HN 0.034 nan 8.180 nan 0.000 0.502 22 K N -0.813 119.677 120.400 0.151 0.000 2.063 22 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 22 K C 1.996 178.542 176.600 -0.090 0.000 1.048 22 K CA 1.845 58.154 56.287 0.036 0.000 0.928 22 K CB -0.722 31.827 32.500 0.082 0.000 0.713 22 K HN -0.030 nan 8.250 nan 0.000 0.442 23 F N 0.282 120.216 119.950 -0.027 0.000 2.512 23 F HA 0.177 4.703 4.527 -0.001 0.000 0.296 23 F C 2.206 178.027 175.800 0.034 0.000 1.110 23 F CA 0.629 58.657 58.000 0.047 0.000 1.446 23 F CB -0.197 38.849 39.000 0.076 0.000 1.092 23 F HN 0.128 nan 8.300 nan 0.000 0.554 24 A N -0.208 122.640 122.820 0.046 0.000 1.930 24 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 24 A C 1.984 179.553 177.584 -0.025 0.000 1.175 24 A CA 1.835 53.892 52.037 0.033 0.000 0.627 24 A CB -0.666 18.283 19.000 -0.084 0.000 0.815 24 A HN 0.192 nan 8.150 nan 0.000 0.443 25 D N -0.069 120.279 120.400 -0.086 0.000 2.123 25 D HA -0.128 4.511 4.640 -0.001 0.000 0.196 25 D C 1.942 178.112 176.300 -0.217 0.000 0.992 25 D CA 1.333 55.244 54.000 -0.149 0.000 0.833 25 D CB -0.202 40.513 40.800 -0.142 0.000 0.954 25 D HN 0.467 nan 8.370 nan 0.000 0.455 26 K N 0.353 120.632 120.400 -0.201 0.000 2.026 26 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 26 K C 2.122 178.603 176.600 -0.199 0.000 1.048 26 K CA 1.184 57.373 56.287 -0.163 0.000 0.929 26 K CB -0.122 32.309 32.500 -0.113 0.000 0.713 26 K HN 0.031 nan 8.250 nan 0.000 0.439 27 A N 1.122 123.699 122.820 -0.406 0.000 1.933 27 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 27 A C 2.372 179.484 177.584 -0.787 0.000 1.175 27 A CA 1.948 53.532 52.037 -0.755 0.000 0.628 27 A CB -1.126 17.373 19.000 -0.835 0.000 0.814 27 A HN 0.451 nan 8.150 nan 0.000 0.444 28 G N -0.168 108.076 108.800 -0.927 0.000 2.421 28 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 28 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 28 G C 1.678 176.061 174.900 -0.862 0.000 1.171 28 G CA 1.135 45.331 45.100 -1.506 0.000 0.775 28 G HN 0.583 nan 8.290 nan 0.000 0.543 29 K N 0.212 120.316 120.400 -0.492 0.000 2.097 29 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 29 K C 2.161 178.602 176.600 -0.266 0.000 1.049 29 K CA 1.306 57.410 56.287 -0.305 0.000 0.933 29 K CB -0.096 32.281 32.500 -0.205 0.000 0.717 29 K HN 0.135 nan 8.250 nan 0.000 0.442 30 D N 0.756 120.997 120.400 -0.265 0.000 2.097 30 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 30 D C 1.794 177.965 176.300 -0.215 0.000 0.984 30 D CA 1.157 55.062 54.000 -0.159 0.000 0.826 30 D CB 0.025 40.811 40.800 -0.022 0.000 0.973 30 D HN 0.109 nan 8.370 nan 0.000 0.460 31 L N -1.202 119.785 121.223 -0.394 0.000 2.463 31 L HA 0.257 4.596 4.340 -0.001 0.000 0.219 31 L C 0.835 177.441 176.870 -0.440 0.000 1.088 31 L CA 0.338 54.899 54.840 -0.465 0.000 0.849 31 L CB 0.276 41.953 42.059 -0.636 0.000 1.012 31 L HN 0.120 nan 8.230 nan 0.000 0.468 32 G N 1.287 109.835 108.800 -0.421 0.000 2.742 32 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.257 32 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.257 32 G C -0.437 174.429 174.900 -0.056 0.000 1.143 32 G CA -0.053 44.922 45.100 -0.208 0.000 1.064 32 G HN 0.251 nan 8.290 nan 0.000 0.529 33 F N -1.790 118.090 119.950 -0.116 0.000 2.645 33 F HA 0.862 5.388 4.527 -0.001 0.000 0.310 33 F C -0.549 175.232 175.800 -0.033 0.000 1.102 33 F CA -2.067 55.917 58.000 -0.027 0.000 0.952 33 F CB 1.459 40.486 39.000 0.044 0.000 1.326 33 F HN 0.182 nan 8.300 nan 0.000 0.456 34 E N 1.671 122.013 120.200 0.237 0.000 2.197 34 E HA 0.570 4.920 4.350 -0.001 0.000 0.281 34 E C -1.512 175.238 176.600 0.250 0.000 0.995 34 E CA -0.897 55.580 56.400 0.129 0.000 0.808 34 E CB 1.916 31.657 29.700 0.069 0.000 1.093 34 E HN 0.648 nan 8.360 nan 0.000 0.394 35 V N 6.438 126.452 119.914 0.166 0.000 2.364 35 V HA 0.263 4.382 4.120 -0.001 0.000 0.272 35 V C 0.217 176.340 176.094 0.048 0.000 1.036 35 V CA -0.482 61.929 62.300 0.186 0.000 0.880 35 V CB 0.894 32.827 31.823 0.183 0.000 0.991 35 V HN 0.618 nan 8.190 nan 0.000 0.460 36 I N 5.574 126.184 120.570 0.068 0.000 2.301 36 I HA 0.302 4.471 4.170 -0.001 0.000 0.292 36 I C 0.350 176.449 176.117 -0.030 0.000 1.046 36 I CA -0.214 61.081 61.300 -0.009 0.000 1.282 36 I CB 0.590 38.596 38.000 0.010 0.000 1.409 36 I HN 0.514 nan 8.210 nan 0.000 0.484 37 K N 7.869 128.128 120.400 -0.234 0.000 2.264 37 K HA 0.622 4.942 4.320 -0.001 0.000 0.277 37 K C -0.781 175.667 176.600 -0.254 0.000 1.067 37 K CA -0.242 55.734 56.287 -0.518 0.000 0.900 37 K CB 1.306 32.920 32.500 -1.477 0.000 1.124 37 K HN 0.506 nan 8.250 nan 0.000 0.469 38 I N 1.996 122.671 120.570 0.175 0.000 2.545 38 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 38 I C -0.308 176.081 176.117 0.454 0.000 1.040 38 I CA -1.087 60.351 61.300 0.230 0.000 1.068 38 I CB 2.100 40.162 38.000 0.104 0.000 1.251 38 I HN 0.565 nan 8.210 nan 0.000 0.424 39 A N 5.372 128.397 122.820 0.342 0.000 2.328 39 A HA 0.611 4.931 4.320 -0.001 0.000 0.284 39 A C -0.065 177.581 177.584 0.103 0.000 1.160 39 A CA -0.371 51.805 52.037 0.230 0.000 0.818 39 A CB 0.629 19.751 19.000 0.203 0.000 1.087 39 A HN 0.698 nan 8.150 nan 0.000 0.504 40 V N 1.242 121.183 119.914 0.044 0.000 2.384 40 V HA 0.386 4.506 4.120 -0.001 0.000 0.257 40 V C -2.278 173.807 176.094 -0.016 0.000 0.969 40 V CA -1.122 61.184 62.300 0.011 0.000 0.910 40 V CB 0.914 32.743 31.823 0.009 0.000 1.150 40 V HN 0.643 nan 8.190 nan 0.000 0.481 41 P HA 0.081 nan 4.420 nan 0.000 0.229 41 P C -0.019 177.275 177.300 -0.010 0.000 1.160 41 P CA 1.154 64.245 63.100 -0.015 0.000 0.777 41 P CB 0.254 31.954 31.700 -0.001 0.000 0.814 42 D N -3.201 117.195 120.400 -0.008 0.000 2.610 42 D HA 0.315 4.955 4.640 -0.001 0.000 0.271 42 D C 1.294 177.587 176.300 -0.012 0.000 1.174 42 D CA -0.846 53.150 54.000 -0.007 0.000 0.949 42 D CB -0.089 40.709 40.800 -0.003 0.000 1.430 42 D HN -0.181 nan 8.370 nan 0.000 0.467 43 G N -0.562 108.229 108.800 -0.014 0.000 2.418 43 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 43 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 43 G C 1.051 175.939 174.900 -0.020 0.000 1.158 43 G CA 0.757 45.844 45.100 -0.022 0.000 0.771 43 G HN 0.602 nan 8.290 nan 0.000 0.545 44 E N 0.567 120.758 120.200 -0.014 0.000 2.031 44 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 44 E C 2.469 179.062 176.600 -0.012 0.000 0.994 44 E CA 1.046 57.440 56.400 -0.011 0.000 0.800 44 E CB -0.090 29.606 29.700 -0.007 0.000 0.752 44 E HN 0.370 nan 8.360 nan 0.000 0.447 45 K N -0.279 120.115 120.400 -0.010 0.000 2.147 45 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 45 K C 2.177 178.765 176.600 -0.020 0.000 1.049 45 K CA 1.533 57.814 56.287 -0.009 0.000 0.936 45 K CB -0.104 32.395 32.500 -0.000 0.000 0.722 45 K HN 0.093 nan 8.250 nan 0.000 0.446 46 T N 1.927 116.466 114.554 -0.023 0.000 2.643 46 T HA -0.107 4.242 4.350 -0.001 0.000 0.264 46 T C 1.843 176.511 174.700 -0.053 0.000 1.045 46 T CA 1.118 63.195 62.100 -0.038 0.000 1.155 46 T CB -0.212 68.638 68.868 -0.030 0.000 0.863 46 T HN 0.109 nan 8.240 nan 0.000 0.420 47 L N 1.065 122.269 121.223 -0.033 0.000 2.056 47 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 47 L C 2.586 179.449 176.870 -0.011 0.000 1.078 47 L CA 0.981 55.810 54.840 -0.018 0.000 0.749 47 L CB -0.708 41.344 42.059 -0.011 0.000 0.901 47 L HN 0.218 nan 8.230 nan 0.000 0.433 48 N N 0.638 119.329 118.700 -0.015 0.000 2.120 48 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 48 N C 1.908 177.396 175.510 -0.037 0.000 1.024 48 N CA 1.611 54.653 53.050 -0.013 0.000 0.852 48 N CB -0.399 38.082 38.487 -0.011 0.000 1.003 48 N HN 0.299 nan 8.380 nan 0.000 0.424 49 A N 1.138 123.922 122.820 -0.059 0.000 1.940 49 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 49 A C 2.302 179.789 177.584 -0.160 0.000 1.176 49 A CA 0.972 52.953 52.037 -0.094 0.000 0.631 49 A CB -0.667 18.281 19.000 -0.087 0.000 0.814 49 A HN 0.250 nan 8.150 nan 0.000 0.446 50 I N -0.354 120.108 120.570 -0.179 0.000 2.252 50 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 50 I C 1.864 177.910 176.117 -0.118 0.000 1.102 50 I CA 1.253 62.423 61.300 -0.217 0.000 1.385 50 I CB -0.541 37.381 38.000 -0.131 0.000 1.064 50 I HN 0.214 nan 8.210 nan 0.000 0.414 51 D N 1.015 121.405 120.400 -0.016 0.000 2.116 51 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 51 D C 2.394 178.595 176.300 -0.165 0.000 0.998 51 D CA 1.739 55.715 54.000 -0.040 0.000 0.836 51 D CB -0.231 40.604 40.800 0.058 0.000 0.951 51 D HN 0.244 nan 8.370 nan 0.000 0.449 52 S N 0.636 116.265 115.700 -0.118 0.000 2.356 52 S HA -0.113 4.357 4.470 -0.001 0.000 0.223 52 S C 2.291 176.805 174.600 -0.143 0.000 1.032 52 S CA 0.514 58.648 58.200 -0.110 0.000 1.005 52 S CB -0.449 62.705 63.200 -0.077 0.000 0.867 52 S HN 0.250 nan 8.310 nan 0.000 0.449 53 L N 1.227 122.351 121.223 -0.165 0.000 2.043 53 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 53 L C 2.885 179.640 176.870 -0.191 0.000 1.075 53 L CA 1.446 56.196 54.840 -0.150 0.000 0.752 53 L CB -0.800 41.160 42.059 -0.165 0.000 0.891 53 L HN 0.395 nan 8.230 nan 0.000 0.432 54 A N -0.279 122.331 122.820 -0.349 0.000 1.902 54 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 54 A C 2.484 179.892 177.584 -0.293 0.000 1.181 54 A CA 1.728 53.460 52.037 -0.508 0.000 0.623 54 A CB -0.710 17.503 19.000 -1.312 0.000 0.818 54 A HN 0.439 nan 8.150 nan 0.000 0.443 55 A N -0.880 121.802 122.820 -0.230 0.000 2.019 55 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 55 A C 2.322 179.851 177.584 -0.092 0.000 1.164 55 A CA 1.961 53.920 52.037 -0.130 0.000 0.644 55 A CB -0.583 18.358 19.000 -0.097 0.000 0.805 55 A HN 0.433 nan 8.150 nan 0.000 0.449 56 S N -1.941 113.703 115.700 -0.095 0.000 2.470 56 S HA 0.328 4.797 4.470 -0.001 0.000 0.225 56 S C 1.364 175.935 174.600 -0.049 0.000 1.006 56 S CA 0.862 59.026 58.200 -0.061 0.000 0.934 56 S CB 0.046 63.214 63.200 -0.053 0.000 0.778 56 S HN 1.660 nan 8.310 nan 0.000 0.517 57 G N 1.464 110.223 108.800 -0.067 0.000 2.142 57 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.225 57 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.225 57 G C 0.061 174.944 174.900 -0.028 0.000 1.015 57 G CA -0.100 44.971 45.100 -0.048 0.000 0.716 57 G HN 0.784 nan 8.290 nan 0.000 0.508 58 A N -0.417 122.386 122.820 -0.029 0.000 2.407 58 A HA 0.680 4.999 4.320 -0.001 0.000 0.248 58 A C 1.356 178.944 177.584 0.006 0.000 1.082 58 A CA 0.512 52.553 52.037 0.007 0.000 0.785 58 A CB 0.488 19.507 19.000 0.031 0.000 1.020 58 A HN 0.187 nan 8.150 nan 0.000 0.489 59 K N 0.884 121.283 120.400 -0.002 0.000 2.356 59 K HA 0.243 4.563 4.320 -0.001 0.000 0.195 59 K C 0.826 177.384 176.600 -0.069 0.000 1.037 59 K CA 1.058 57.320 56.287 -0.043 0.000 1.014 59 K CB 0.266 32.721 32.500 -0.074 0.000 0.815 59 K HN 0.971 nan 8.250 nan 0.000 0.507 60 G N 0.667 109.458 108.800 -0.015 0.000 2.430 60 G HA2 0.483 4.443 3.960 -0.001 0.000 0.300 60 G HA3 0.483 4.443 3.960 -0.001 0.000 0.300 60 G C -1.846 173.123 174.900 0.114 0.000 1.330 60 G CA -0.921 44.141 45.100 -0.064 0.000 0.813 60 G HN 0.038 nan 8.290 nan 0.000 0.487 61 F N -1.652 118.269 119.950 -0.047 0.000 2.665 61 F HA 0.748 5.274 4.527 -0.001 0.000 0.308 61 F C -0.920 174.838 175.800 -0.071 0.000 1.112 61 F CA -1.464 56.517 58.000 -0.032 0.000 0.972 61 F CB 1.262 40.266 39.000 0.006 0.000 1.295 61 F HN 0.438 nan 8.300 nan 0.000 0.440 62 V N 3.636 123.523 119.914 -0.046 0.000 2.509 62 V HA 0.548 4.668 4.120 -0.001 0.000 0.284 62 V C -0.271 175.736 176.094 -0.145 0.000 1.047 62 V CA -0.576 61.551 62.300 -0.289 0.000 0.952 62 V CB 1.517 32.894 31.823 -0.743 0.000 0.988 62 V HN 0.841 nan 8.190 nan 0.000 0.469 63 I N 4.124 124.685 120.570 -0.016 0.000 2.569 63 I HA 0.493 4.662 4.170 -0.001 0.000 0.290 63 I C -0.894 175.308 176.117 0.142 0.000 1.088 63 I CA -0.309 61.089 61.300 0.162 0.000 1.047 63 I CB 1.579 39.846 38.000 0.446 0.000 1.237 63 I HN 0.743 nan 8.210 nan 0.000 0.421 64 C N 6.712 126.095 119.300 0.139 0.000 2.206 64 C HA 0.468 4.928 4.460 -0.001 0.000 0.324 64 C C 0.644 175.693 174.990 0.099 0.000 1.120 64 C CA -0.196 58.919 59.018 0.163 0.000 1.546 64 C CB -0.413 27.445 27.740 0.195 0.000 2.023 64 C HN 0.854 nan 8.230 nan 0.000 0.448 65 T N 7.105 121.775 114.554 0.193 0.000 2.930 65 T HA 0.195 4.544 4.350 -0.001 0.000 0.306 65 T C -0.885 173.851 174.700 0.060 0.000 1.045 65 T CA -0.748 61.428 62.100 0.127 0.000 1.134 65 T CB 1.051 70.005 68.868 0.144 0.000 0.961 65 T HN 0.697 nan 8.240 nan 0.000 0.545 66 P HA 0.150 nan 4.420 nan 0.000 0.233 66 P C -0.202 177.107 177.300 0.015 0.000 1.167 66 P CA 0.683 63.785 63.100 0.003 0.000 0.770 66 P CB 0.254 31.947 31.700 -0.012 0.000 0.837 67 D N -0.957 119.450 120.400 0.013 0.000 2.738 67 D HA 0.201 4.841 4.640 -0.001 0.000 0.218 67 D C -2.393 173.902 176.300 -0.008 0.000 1.345 67 D CA -1.957 52.045 54.000 0.004 0.000 0.943 67 D CB 1.354 42.146 40.800 -0.013 0.000 1.514 67 D HN -0.293 nan 8.370 nan 0.000 0.585 68 P HA -0.054 nan 4.420 nan 0.000 0.222 68 P C 0.735 178.019 177.300 -0.027 0.000 1.147 68 P CA 0.936 64.067 63.100 0.052 0.000 0.790 68 P CB 0.298 32.055 31.700 0.095 0.000 0.780 69 K N -0.857 119.522 120.400 -0.035 0.000 2.486 69 K HA 0.097 4.416 4.320 -0.001 0.000 0.194 69 K C 1.518 178.061 176.600 -0.094 0.000 1.033 69 K CA 0.323 56.582 56.287 -0.047 0.000 1.004 69 K CB -0.318 32.169 32.500 -0.023 0.000 0.798 69 K HN 0.221 nan 8.250 nan 0.000 0.495 70 L N -0.073 121.062 121.223 -0.147 0.000 2.552 70 L HA -0.011 4.329 4.340 -0.001 0.000 0.227 70 L C 2.155 178.829 176.870 -0.327 0.000 1.146 70 L CA 0.124 54.850 54.840 -0.189 0.000 0.858 70 L CB -0.445 41.516 42.059 -0.163 0.000 0.969 70 L HN 0.289 nan 8.230 nan 0.000 0.451 71 G N -0.163 108.368 108.800 -0.449 0.000 2.599 71 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.219 71 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.219 71 G C 1.713 176.430 174.900 -0.306 0.000 1.193 71 G CA 1.237 45.914 45.100 -0.704 0.000 0.778 71 G HN 0.346 nan 8.290 nan 0.000 0.589 72 S N 0.838 116.460 115.700 -0.130 0.000 2.359 72 S HA -0.105 4.365 4.470 -0.001 0.000 0.223 72 S C 2.811 177.382 174.600 -0.047 0.000 1.039 72 S CA 1.658 59.831 58.200 -0.045 0.000 1.042 72 S CB -0.543 62.640 63.200 -0.028 0.000 0.915 72 S HN 0.688 nan 8.310 nan 0.000 0.439 73 A N 1.120 123.894 122.820 -0.076 0.000 1.877 73 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 73 A C 2.081 179.647 177.584 -0.030 0.000 1.186 73 A CA 1.396 53.401 52.037 -0.053 0.000 0.620 73 A CB -0.763 18.201 19.000 -0.059 0.000 0.822 73 A HN 0.499 nan 8.150 nan 0.000 0.443 74 I N -0.512 120.021 120.570 -0.063 0.000 2.163 74 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 74 I C 2.363 178.567 176.117 0.146 0.000 1.085 74 I CA 1.303 62.628 61.300 0.041 0.000 1.347 74 I CB -0.337 37.639 38.000 -0.042 0.000 1.044 74 I HN 0.162 nan 8.210 nan 0.000 0.408 75 V N 0.843 120.823 119.914 0.110 0.000 2.343 75 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 75 V C 2.669 178.807 176.094 0.073 0.000 1.051 75 V CA 1.979 64.361 62.300 0.136 0.000 1.036 75 V CB -0.960 30.954 31.823 0.151 0.000 0.654 75 V HN 0.505 nan 8.190 nan 0.000 0.451 76 A N -0.694 122.146 122.820 0.033 0.000 1.877 76 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 76 A C 2.346 179.909 177.584 -0.036 0.000 1.186 76 A CA 1.867 53.900 52.037 -0.006 0.000 0.620 76 A CB -0.442 18.545 19.000 -0.022 0.000 0.822 76 A HN 0.459 nan 8.150 nan 0.000 0.443 77 K N -0.515 119.875 120.400 -0.017 0.000 2.009 77 K HA -0.131 4.189 4.320 -0.001 0.000 0.210 77 K C 2.401 178.999 176.600 -0.003 0.000 1.049 77 K CA 1.252 57.503 56.287 -0.059 0.000 0.929 77 K CB -0.397 32.129 32.500 0.044 0.000 0.714 77 K HN 0.431 nan 8.250 nan 0.000 0.440 78 A N 1.741 124.663 122.820 0.169 0.000 1.865 78 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 78 A C 2.115 179.760 177.584 0.101 0.000 1.191 78 A CA 1.498 53.681 52.037 0.243 0.000 0.623 78 A CB -0.551 18.584 19.000 0.225 0.000 0.826 78 A HN 0.270 nan 8.150 nan 0.000 0.444 79 R N -1.159 119.360 120.500 0.032 0.000 2.112 79 R HA -0.202 4.138 4.340 -0.001 0.000 0.242 79 R C 2.392 178.675 176.300 -0.029 0.000 1.137 79 R CA 1.584 57.679 56.100 -0.009 0.000 0.944 79 R CB -1.031 29.260 30.300 -0.014 0.000 0.857 79 R HN 0.567 nan 8.270 nan 0.000 0.435 80 G N -0.485 108.257 108.800 -0.097 0.000 2.475 80 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 80 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 80 G C 0.999 175.826 174.900 -0.121 0.000 1.125 80 G CA 0.799 45.787 45.100 -0.186 0.000 0.755 80 G HN 0.452 nan 8.290 nan 0.000 0.565 81 Y N -0.055 120.253 120.300 0.013 0.000 2.457 81 Y HA 0.158 4.708 4.550 -0.001 0.000 0.263 81 Y C 0.566 176.461 175.900 -0.008 0.000 1.164 81 Y CA -0.430 57.676 58.100 0.011 0.000 1.274 81 Y CB 0.652 39.132 38.460 0.034 0.000 1.097 81 Y HN 0.075 nan 8.280 nan 0.000 0.523 82 D N 0.942 121.405 120.400 0.104 0.000 2.723 82 D HA -0.206 4.434 4.640 -0.001 0.000 0.236 82 D C -0.331 175.956 176.300 -0.021 0.000 1.138 82 D CA 0.950 54.958 54.000 0.014 0.000 0.676 82 D CB -1.186 39.616 40.800 0.003 0.000 1.069 82 D HN 0.399 nan 8.370 nan 0.000 0.430 83 M N 0.174 119.775 119.600 0.002 0.000 2.336 83 M HA 0.213 4.692 4.480 -0.001 0.000 0.342 83 M C 0.512 176.670 176.300 -0.237 0.000 1.128 83 M CA -0.585 54.684 55.300 -0.051 0.000 1.016 83 M CB 1.810 34.501 32.600 0.152 0.000 1.665 83 M HN -0.330 nan 8.290 nan 0.000 0.445 84 K N 2.503 122.652 120.400 -0.419 0.000 2.205 84 K HA 0.560 4.880 4.320 -0.001 0.000 0.279 84 K C -1.019 175.227 176.600 -0.590 0.000 1.027 84 K CA -0.398 55.469 56.287 -0.700 0.000 0.932 84 K CB 1.477 33.250 32.500 -1.212 0.000 1.032 84 K HN 0.430 nan 8.250 nan 0.000 0.466 85 V N 4.309 123.940 119.914 -0.473 0.000 2.555 85 V HA 0.521 4.641 4.120 -0.001 0.000 0.302 85 V C 0.093 176.118 176.094 -0.114 0.000 1.038 85 V CA -0.882 61.129 62.300 -0.482 0.000 0.887 85 V CB 1.799 33.359 31.823 -0.438 0.000 0.991 85 V HN 0.584 nan 8.190 nan 0.000 0.434 86 I N 3.007 123.472 120.570 -0.174 0.000 2.498 86 I HA 0.683 4.853 4.170 -0.001 0.000 0.290 86 I C 0.158 176.158 176.117 -0.196 0.000 1.032 86 I CA -0.717 60.517 61.300 -0.109 0.000 1.073 86 I CB 2.097 40.083 38.000 -0.023 0.000 1.251 86 I HN 0.704 nan 8.210 nan 0.000 0.426 87 A N 5.821 128.479 122.820 -0.271 0.000 2.309 87 A HA 0.649 4.969 4.320 -0.001 0.000 0.298 87 A C -0.766 176.767 177.584 -0.084 0.000 1.165 87 A CA -0.419 51.464 52.037 -0.257 0.000 0.821 87 A CB 1.365 20.042 19.000 -0.539 0.000 1.102 87 A HN 0.482 nan 8.150 nan 0.000 0.500 88 V N 3.197 123.125 119.914 0.023 0.000 2.540 88 V HA 0.513 4.632 4.120 -0.001 0.000 0.302 88 V C 0.086 176.336 176.094 0.259 0.000 1.035 88 V CA 0.283 62.665 62.300 0.137 0.000 0.873 88 V CB 1.014 32.961 31.823 0.208 0.000 0.992 88 V HN 1.148 nan 8.190 nan 0.000 0.428 89 D N 3.424 123.981 120.400 0.261 0.000 3.927 89 D HA -0.154 4.486 4.640 -0.001 0.000 0.204 89 D C 0.001 176.437 176.300 0.226 0.000 1.093 89 D CA 1.961 56.152 54.000 0.319 0.000 2.340 89 D CB -0.700 40.399 40.800 0.498 0.000 1.185 89 D HN 0.688 nan 8.370 nan 0.000 0.443 90 D N 2.198 122.738 120.400 0.232 0.000 2.329 90 D HA 0.306 4.946 4.640 -0.001 0.000 0.232 90 D C 0.091 176.515 176.300 0.207 0.000 1.088 90 D CA -0.105 54.017 54.000 0.204 0.000 0.835 90 D CB 1.155 42.082 40.800 0.211 0.000 1.078 90 D HN 0.180 nan 8.370 nan 0.000 0.495 91 Q N 2.216 122.122 119.800 0.176 0.000 2.314 91 Q HA 0.149 4.489 4.340 -0.001 0.000 0.258 91 Q C -0.459 175.726 176.000 0.308 0.000 0.954 91 Q CA -0.488 55.412 55.803 0.161 0.000 0.890 91 Q CB 0.506 29.308 28.738 0.107 0.000 1.210 91 Q HN 0.208 nan 8.270 nan 0.000 0.410 92 F N 2.931 122.916 119.950 0.058 0.000 2.518 92 F HA 0.169 4.695 4.527 -0.001 0.000 0.359 92 F C 0.567 176.386 175.800 0.032 0.000 1.118 92 F CA -0.601 57.427 58.000 0.047 0.000 1.287 92 F CB 0.325 39.354 39.000 0.049 0.000 1.132 92 F HN 0.364 nan 8.300 nan 0.000 0.587 93 V N 1.054 121.081 119.914 0.189 0.000 3.001 93 V HA 0.654 4.773 4.120 -0.001 0.000 0.314 93 V C -0.392 175.739 176.094 0.061 0.000 1.099 93 V CA -1.224 61.137 62.300 0.101 0.000 0.989 93 V CB 1.839 33.702 31.823 0.068 0.000 1.040 93 V HN 0.741 nan 8.190 nan 0.000 0.434 94 N N 2.342 121.069 118.700 0.046 0.000 2.374 94 N HA 0.465 5.205 4.740 -0.001 0.000 0.284 94 N C 1.135 176.651 175.510 0.011 0.000 1.280 94 N CA 0.184 53.249 53.050 0.025 0.000 0.963 94 N CB 0.521 39.023 38.487 0.025 0.000 1.141 94 N HN 1.045 nan 8.380 nan 0.000 0.565 95 A N -0.289 122.534 122.820 0.005 0.000 1.933 95 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 95 A C 1.925 179.511 177.584 0.004 0.000 1.175 95 A CA 1.503 53.540 52.037 0.000 0.000 0.628 95 A CB -0.717 18.282 19.000 -0.002 0.000 0.814 95 A HN 0.750 nan 8.150 nan 0.000 0.444 96 K N -1.986 118.418 120.400 0.007 0.000 2.366 96 K HA 0.177 4.497 4.320 -0.001 0.000 0.198 96 K C 1.089 177.694 176.600 0.009 0.000 1.044 96 K CA 0.605 56.896 56.287 0.007 0.000 0.973 96 K CB -0.021 32.483 32.500 0.006 0.000 0.767 96 K HN 0.698 nan 8.250 nan 0.000 0.475 97 G N 1.106 109.913 108.800 0.013 0.000 2.163 97 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.213 97 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.213 97 G C -0.463 174.448 174.900 0.019 0.000 0.991 97 G CA -0.387 44.723 45.100 0.017 0.000 0.653 97 G HN -0.001 nan 8.290 nan 0.000 0.518 98 K N 1.379 121.790 120.400 0.017 0.000 2.270 98 K HA 0.455 4.774 4.320 -0.001 0.000 0.276 98 K C -2.215 174.402 176.600 0.028 0.000 1.023 98 K CA -2.482 53.813 56.287 0.015 0.000 0.955 98 K CB 0.839 33.344 32.500 0.010 0.000 0.975 98 K HN 0.206 nan 8.250 nan 0.000 0.471 99 P HA 0.103 nan 4.420 nan 0.000 0.271 99 P C -0.401 176.925 177.300 0.043 0.000 1.216 99 P CA 0.059 63.179 63.100 0.033 0.000 0.776 99 P CB 0.421 32.115 31.700 -0.009 0.000 0.881 100 M N 2.716 122.368 119.600 0.086 0.000 2.725 100 M HA 0.074 4.554 4.480 -0.001 0.000 0.322 100 M C 0.635 176.966 176.300 0.052 0.000 1.393 100 M CA -0.077 55.279 55.300 0.094 0.000 1.452 100 M CB -0.133 32.577 32.600 0.183 0.000 1.242 100 M HN 0.217 nan 8.290 nan 0.000 0.487 101 D N 0.964 121.374 120.400 0.017 0.000 2.263 101 D HA -0.118 4.521 4.640 -0.001 0.000 0.208 101 D C 2.034 178.330 176.300 -0.006 0.000 0.971 101 D CA 1.576 55.568 54.000 -0.014 0.000 0.867 101 D CB 0.094 40.876 40.800 -0.031 0.000 0.929 101 D HN 0.579 nan 8.370 nan 0.000 0.492 102 T N -1.978 112.585 114.554 0.015 0.000 2.995 102 T HA -0.003 4.347 4.350 -0.001 0.000 0.269 102 T C 1.119 175.831 174.700 0.019 0.000 1.091 102 T CA 0.054 62.167 62.100 0.021 0.000 1.128 102 T CB -0.153 68.741 68.868 0.044 0.000 0.891 102 T HN -0.163 nan 8.240 nan 0.000 0.492 103 V N 4.066 123.982 119.914 0.004 0.000 2.432 103 V HA 0.300 4.420 4.120 -0.001 0.000 0.271 103 V C -2.276 173.760 176.094 -0.096 0.000 1.046 103 V CA -2.248 60.023 62.300 -0.048 0.000 0.945 103 V CB 0.587 32.316 31.823 -0.158 0.000 0.992 103 V HN 0.228 nan 8.190 nan 0.000 0.471 104 P HA 0.146 nan 4.420 nan 0.000 0.264 104 P C -0.760 176.474 177.300 -0.109 0.000 1.183 104 P CA 0.035 63.062 63.100 -0.121 0.000 0.763 104 P CB 0.490 32.064 31.700 -0.210 0.000 0.807 105 L N 5.089 126.286 121.223 -0.044 0.000 2.408 105 L HA 0.689 5.029 4.340 -0.001 0.000 0.268 105 L C -1.293 175.532 176.870 -0.074 0.000 0.986 105 L CA -0.870 53.956 54.840 -0.023 0.000 0.820 105 L CB 2.357 44.475 42.059 0.099 0.000 1.303 105 L HN 0.192 nan 8.230 nan 0.000 0.411 106 V N 6.717 126.566 119.914 -0.108 0.000 2.444 106 V HA 0.850 4.970 4.120 -0.001 0.000 0.294 106 V C -0.678 175.265 176.094 -0.250 0.000 1.022 106 V CA -0.190 61.977 62.300 -0.221 0.000 0.850 106 V CB 1.484 33.190 31.823 -0.195 0.000 0.992 106 V HN 1.075 nan 8.190 nan 0.000 0.426 107 M N 5.732 125.131 119.600 -0.335 0.000 2.721 107 M HA 0.653 5.133 4.480 -0.001 0.000 0.271 107 M C -0.605 175.613 176.300 -0.138 0.000 1.259 107 M CA -1.014 54.179 55.300 -0.178 0.000 0.835 107 M CB 2.233 34.870 32.600 0.061 0.000 1.689 107 M HN 0.810 nan 8.290 nan 0.000 0.470 108 M N 1.402 121.092 119.600 0.149 0.000 2.226 108 M HA 0.645 5.124 4.480 -0.001 0.000 0.324 108 M C -0.031 176.329 176.300 0.100 0.000 1.112 108 M CA -0.018 55.398 55.300 0.193 0.000 1.176 108 M CB 0.734 33.483 32.600 0.249 0.000 1.430 108 M HN 0.761 nan 8.290 nan 0.000 0.462 109 A N 2.391 125.261 122.820 0.083 0.000 2.981 109 A HA 0.513 4.832 4.320 -0.001 0.000 0.280 109 A C 1.289 178.916 177.584 0.072 0.000 1.743 109 A CA 0.054 52.139 52.037 0.080 0.000 1.430 109 A CB -1.180 17.855 19.000 0.058 0.000 1.085 109 A HN 1.078 nan 8.150 nan 0.000 0.597 110 A N 1.962 124.831 122.820 0.081 0.000 1.865 110 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 110 A C 2.265 179.868 177.584 0.033 0.000 1.191 110 A CA 2.543 54.610 52.037 0.051 0.000 0.623 110 A CB -0.997 18.038 19.000 0.057 0.000 0.826 110 A HN 0.546 nan 8.150 nan 0.000 0.444 111 T N -0.082 114.496 114.554 0.040 0.000 2.684 111 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 111 T C 2.014 176.725 174.700 0.019 0.000 1.036 111 T CA 1.660 63.775 62.100 0.025 0.000 1.148 111 T CB -0.178 68.706 68.868 0.027 0.000 0.863 111 T HN 0.280 nan 8.240 nan 0.000 0.436 112 K N 0.974 121.390 120.400 0.027 0.000 2.097 112 K HA 0.144 4.463 4.320 -0.001 0.000 0.206 112 K C 2.115 178.724 176.600 0.014 0.000 1.049 112 K CA 0.920 57.219 56.287 0.021 0.000 0.933 112 K CB -0.636 31.880 32.500 0.028 0.000 0.717 112 K HN 0.418 nan 8.250 nan 0.000 0.442 113 I N -0.235 120.345 120.570 0.016 0.000 2.500 113 I HA -0.111 4.058 4.170 -0.001 0.000 0.252 113 I C 2.225 178.339 176.117 -0.005 0.000 1.142 113 I CA 0.988 62.293 61.300 0.007 0.000 1.451 113 I CB -0.494 37.512 38.000 0.010 0.000 1.093 113 I HN 0.160 nan 8.210 nan 0.000 0.430 114 G N 0.749 109.545 108.800 -0.006 0.000 2.421 114 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 114 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 114 G C 1.490 176.381 174.900 -0.015 0.000 1.171 114 G CA 0.551 45.643 45.100 -0.013 0.000 0.775 114 G HN 0.390 nan 8.290 nan 0.000 0.543 115 E N -0.110 120.085 120.200 -0.010 0.000 2.110 115 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 115 E C 2.570 179.162 176.600 -0.013 0.000 0.988 115 E CA 0.898 57.290 56.400 -0.013 0.000 0.804 115 E CB -0.063 29.631 29.700 -0.010 0.000 0.745 115 E HN 0.253 nan 8.360 nan 0.000 0.458 116 R N 1.541 122.036 120.500 -0.007 0.000 2.096 116 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 116 R C 2.167 178.462 176.300 -0.008 0.000 1.127 116 R CA 1.713 57.810 56.100 -0.004 0.000 0.968 116 R CB -0.353 29.947 30.300 0.001 0.000 0.861 116 R HN 0.173 nan 8.270 nan 0.000 0.440 117 Q N -0.756 119.034 119.800 -0.015 0.000 2.061 117 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 117 Q C 1.816 177.801 176.000 -0.024 0.000 0.984 117 Q CA 2.052 57.841 55.803 -0.024 0.000 0.846 117 Q CB -0.531 28.188 28.738 -0.032 0.000 0.902 117 Q HN 0.515 nan 8.270 nan 0.000 0.421 118 G N 0.307 109.093 108.800 -0.025 0.000 2.421 118 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.216 118 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.216 118 G C 1.257 176.158 174.900 0.002 0.000 1.171 118 G CA 0.915 45.999 45.100 -0.026 0.000 0.775 118 G HN 0.450 nan 8.290 nan 0.000 0.543 119 Q N -0.105 119.696 119.800 0.001 0.000 2.077 119 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 119 Q C 2.535 178.562 176.000 0.045 0.000 0.989 119 Q CA 1.436 57.252 55.803 0.021 0.000 0.853 119 Q CB -0.106 28.636 28.738 0.006 0.000 0.907 119 Q HN 0.391 nan 8.270 nan 0.000 0.418 120 E N 0.486 120.697 120.200 0.018 0.000 2.152 120 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 120 E C 2.098 178.682 176.600 -0.027 0.000 0.983 120 E CA 0.534 56.940 56.400 0.010 0.000 0.818 120 E CB -0.036 29.677 29.700 0.021 0.000 0.758 120 E HN 0.390 nan 8.360 nan 0.000 0.467 121 L N -0.164 121.040 121.223 -0.031 0.000 2.017 121 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 121 L C 2.536 179.343 176.870 -0.106 0.000 1.073 121 L CA 1.334 56.123 54.840 -0.084 0.000 0.745 121 L CB -0.435 41.583 42.059 -0.068 0.000 0.894 121 L HN 0.128 nan 8.230 nan 0.000 0.432 122 Y N 0.681 120.902 120.300 -0.131 0.000 2.200 122 Y HA -0.274 4.275 4.550 -0.001 0.000 0.290 122 Y C 2.737 178.560 175.900 -0.129 0.000 1.137 122 Y CA 1.714 59.754 58.100 -0.101 0.000 1.163 122 Y CB -0.068 38.369 38.460 -0.040 0.000 0.988 122 Y HN 0.008 nan 8.280 nan 0.000 0.518 123 K N 0.078 120.469 120.400 -0.015 0.000 2.032 123 K HA -0.294 4.025 4.320 -0.001 0.000 0.209 123 K C 2.085 178.542 176.600 -0.239 0.000 1.048 123 K CA 2.057 58.291 56.287 -0.087 0.000 0.927 123 K CB -0.218 32.264 32.500 -0.028 0.000 0.712 123 K HN 0.253 nan 8.250 nan 0.000 0.441 124 E N 0.941 120.955 120.200 -0.310 0.000 2.106 124 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 124 E C 1.980 178.203 176.600 -0.628 0.000 0.984 124 E CA 1.390 57.493 56.400 -0.495 0.000 0.806 124 E CB -0.207 29.076 29.700 -0.696 0.000 0.750 124 E HN 0.365 nan 8.360 nan 0.000 0.458 125 M N -0.064 119.134 119.600 -0.669 0.000 2.082 125 M HA -0.289 4.191 4.480 -0.001 0.000 0.258 125 M C 2.119 178.011 176.300 -0.680 0.000 1.069 125 M CA 1.887 56.663 55.300 -0.872 0.000 1.102 125 M CB -0.110 32.113 32.600 -0.629 0.000 1.336 125 M HN 0.145 nan 8.290 nan 0.000 0.404 126 Q N -0.118 119.362 119.800 -0.533 0.000 2.084 126 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 126 Q C 2.089 177.915 176.000 -0.290 0.000 0.978 126 Q CA 1.877 57.453 55.803 -0.378 0.000 0.844 126 Q CB -0.201 28.349 28.738 -0.313 0.000 0.898 126 Q HN 0.544 nan 8.270 nan 0.000 0.426 127 K N 0.801 121.016 120.400 -0.308 0.000 2.063 127 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 127 K C 1.884 178.332 176.600 -0.252 0.000 1.048 127 K CA 1.284 57.423 56.287 -0.246 0.000 0.928 127 K CB 0.117 32.464 32.500 -0.256 0.000 0.713 127 K HN 0.055 nan 8.250 nan 0.000 0.442 128 R N -1.262 119.006 120.500 -0.387 0.000 2.240 128 R HA 0.060 4.399 4.340 -0.001 0.000 0.203 128 R C 0.881 177.064 176.300 -0.195 0.000 1.011 128 R CA 0.667 56.562 56.100 -0.343 0.000 1.007 128 R CB 0.325 30.254 30.300 -0.619 0.000 0.911 128 R HN 0.459 nan 8.270 nan 0.000 0.468 129 G N 1.007 109.679 108.800 -0.214 0.000 2.182 129 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.248 129 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.248 129 G C -0.441 174.482 174.900 0.038 0.000 1.042 129 G CA -0.308 44.745 45.100 -0.078 0.000 0.775 129 G HN 0.160 nan 8.290 nan 0.000 0.501 130 W N 0.549 121.715 121.300 -0.222 0.000 2.193 130 W HA 0.441 5.100 4.660 -0.001 0.000 0.338 130 W C 0.577 177.011 176.519 -0.141 0.000 1.310 130 W CA -0.768 56.398 57.345 -0.298 0.000 1.243 130 W CB 0.325 29.558 29.460 -0.379 0.000 1.165 130 W HN 0.239 nan 8.180 nan 0.000 0.566 131 D N 2.246 122.733 120.400 0.146 0.000 2.336 131 D HA 0.001 4.641 4.640 -0.001 0.000 0.249 131 D C 1.072 177.438 176.300 0.110 0.000 1.213 131 D CA 0.038 54.100 54.000 0.103 0.000 0.870 131 D CB 1.391 42.243 40.800 0.087 0.000 1.076 131 D HN 0.184 nan 8.370 nan 0.000 0.483 132 V N 5.411 125.355 119.914 0.051 0.000 2.370 132 V HA -0.303 3.816 4.120 -0.001 0.000 0.252 132 V C 1.998 178.049 176.094 -0.072 0.000 1.068 132 V CA 2.069 64.353 62.300 -0.027 0.000 1.061 132 V CB -0.238 31.506 31.823 -0.132 0.000 0.656 132 V HN 0.599 nan 8.190 nan 0.000 0.455 133 K N 0.290 120.662 120.400 -0.045 0.000 2.152 133 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 133 K C 1.537 178.110 176.600 -0.046 0.000 1.048 133 K CA 1.874 58.130 56.287 -0.053 0.000 0.933 133 K CB -0.187 32.294 32.500 -0.032 0.000 0.721 133 K HN 0.840 nan 8.250 nan 0.000 0.447 134 E N 0.085 120.274 120.200 -0.019 0.000 2.569 134 E HA 0.159 4.509 4.350 -0.001 0.000 0.205 134 E C -0.517 176.016 176.600 -0.112 0.000 1.006 134 E CA -0.270 56.083 56.400 -0.079 0.000 0.985 134 E CB 0.812 30.444 29.700 -0.115 0.000 1.060 134 E HN -0.109 nan 8.360 nan 0.000 0.460 135 S N 0.644 116.342 115.700 -0.003 0.000 2.621 135 S HA 0.812 5.282 4.470 -0.001 0.000 0.302 135 S C -0.515 174.118 174.600 0.055 0.000 1.093 135 S CA -0.497 57.739 58.200 0.061 0.000 1.017 135 S CB 1.820 65.246 63.200 0.377 0.000 1.077 135 S HN 0.432 nan 8.310 nan 0.000 0.517 136 A N 1.103 123.894 122.820 -0.049 0.000 2.606 136 A HA 0.738 5.058 4.320 -0.001 0.000 0.293 136 A C -1.389 176.243 177.584 0.079 0.000 1.082 136 A CA -0.600 51.426 52.037 -0.017 0.000 0.685 136 A CB 1.042 19.786 19.000 -0.427 0.000 1.284 136 A HN 0.569 nan 8.150 nan 0.000 0.408 137 V N 2.225 122.160 119.914 0.036 0.000 2.439 137 V HA 0.472 4.592 4.120 -0.001 0.000 0.282 137 V C 0.170 176.429 176.094 0.275 0.000 1.039 137 V CA -0.183 62.129 62.300 0.020 0.000 0.913 137 V CB 1.409 33.066 31.823 -0.276 0.000 0.983 137 V HN 0.880 nan 8.190 nan 0.000 0.460 138 M N 5.333 125.104 119.600 0.284 0.000 2.066 138 M HA 0.647 5.127 4.480 -0.001 0.000 0.340 138 M C -0.191 176.118 176.300 0.015 0.000 1.053 138 M CA -0.560 54.803 55.300 0.104 0.000 0.983 138 M CB 0.903 33.370 32.600 -0.222 0.000 1.520 138 M HN 0.713 nan 8.290 nan 0.000 0.428 139 A N 7.269 130.103 122.820 0.023 0.000 2.280 139 A HA 0.561 4.881 4.320 -0.001 0.000 0.320 139 A C -0.578 177.006 177.584 -0.001 0.000 1.366 139 A CA -0.636 51.401 52.037 0.000 0.000 0.938 139 A CB -0.116 18.883 19.000 -0.000 0.000 1.157 139 A HN 0.937 nan 8.150 nan 0.000 0.536 140 I N 3.611 124.171 120.570 -0.015 0.000 2.322 140 I HA 0.240 4.409 4.170 -0.001 0.000 0.292 140 I C 0.811 176.926 176.117 -0.003 0.000 1.060 140 I CA 0.032 61.323 61.300 -0.014 0.000 1.309 140 I CB 1.041 39.027 38.000 -0.024 0.000 1.415 140 I HN 0.690 nan 8.210 nan 0.000 0.492 141 T N 2.635 117.191 114.554 0.004 0.000 2.918 141 T HA 0.789 5.139 4.350 -0.001 0.000 0.286 141 T C -0.153 174.553 174.700 0.010 0.000 1.026 141 T CA -0.895 61.210 62.100 0.007 0.000 1.031 141 T CB 2.157 71.033 68.868 0.012 0.000 1.046 141 T HN 0.602 nan 8.240 nan 0.000 0.479 142 A N 2.210 125.037 122.820 0.011 0.000 3.317 142 A HA 0.436 4.756 4.320 -0.001 0.000 0.307 142 A C 0.852 178.446 177.584 0.017 0.000 1.003 142 A CA -0.800 51.246 52.037 0.015 0.000 0.882 142 A CB -0.379 18.630 19.000 0.016 0.000 1.136 142 A HN 0.733 nan 8.150 nan 0.000 0.488 143 N N 0.688 119.398 118.700 0.016 0.000 2.453 143 N HA -0.093 4.647 4.740 -0.001 0.000 0.183 143 N C 0.979 176.500 175.510 0.018 0.000 1.041 143 N CA 1.202 54.262 53.050 0.016 0.000 0.900 143 N CB 0.210 38.706 38.487 0.016 0.000 0.961 143 N HN 0.739 nan 8.380 nan 0.000 0.443 144 E N -0.272 119.940 120.200 0.020 0.000 2.358 144 E HA 0.000 4.350 4.350 -0.001 0.000 0.195 144 E C 0.065 176.681 176.600 0.027 0.000 1.010 144 E CA 0.184 56.596 56.400 0.021 0.000 0.856 144 E CB 0.146 29.858 29.700 0.020 0.000 0.795 144 E HN 0.134 nan 8.360 nan 0.000 0.504 145 L N 1.070 122.311 121.223 0.030 0.000 2.276 145 L HA 0.233 4.573 4.340 -0.001 0.000 0.286 145 L C 0.438 177.330 176.870 0.037 0.000 1.024 145 L CA -0.200 54.663 54.840 0.040 0.000 0.826 145 L CB 1.318 43.402 42.059 0.042 0.000 1.211 145 L HN -0.172 nan 8.230 nan 0.000 0.422 146 D N 1.698 122.123 120.400 0.043 0.000 2.106 146 D HA -0.265 4.375 4.640 -0.001 0.000 0.191 146 D C 1.660 177.982 176.300 0.037 0.000 0.997 146 D CA 2.233 56.255 54.000 0.037 0.000 0.834 146 D CB 0.385 41.208 40.800 0.039 0.000 0.956 146 D HN 0.723 nan 8.370 nan 0.000 0.448 147 T N -1.463 113.121 114.554 0.050 0.000 2.720 147 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 147 T C 1.822 176.535 174.700 0.022 0.000 1.037 147 T CA 1.875 64.004 62.100 0.048 0.000 1.144 147 T CB -0.537 68.371 68.868 0.067 0.000 0.864 147 T HN 0.269 nan 8.240 nan 0.000 0.444 148 A N 1.006 123.836 122.820 0.017 0.000 1.898 148 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 148 A C 2.410 179.996 177.584 0.004 0.000 1.181 148 A CA 1.626 53.664 52.037 0.003 0.000 0.620 148 A CB -0.654 18.351 19.000 0.007 0.000 0.819 148 A HN 0.535 nan 8.150 nan 0.000 0.442 149 R N -0.408 120.099 120.500 0.012 0.000 2.091 149 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 149 R C 2.368 178.673 176.300 0.007 0.000 1.136 149 R CA 1.713 57.819 56.100 0.010 0.000 0.959 149 R CB -0.185 30.123 30.300 0.013 0.000 0.856 149 R HN 0.531 nan 8.270 nan 0.000 0.437 150 R N -0.609 119.898 120.500 0.011 0.000 2.148 150 R HA -0.040 4.300 4.340 -0.001 0.000 0.223 150 R C 2.349 178.653 176.300 0.006 0.000 1.088 150 R CA 0.975 57.082 56.100 0.011 0.000 0.985 150 R CB -0.104 30.208 30.300 0.021 0.000 0.880 150 R HN 0.183 nan 8.270 nan 0.000 0.451 151 R N 0.047 120.548 120.500 0.001 0.000 2.057 151 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 151 R C 2.512 178.804 176.300 -0.013 0.000 1.136 151 R CA 2.067 58.161 56.100 -0.010 0.000 0.952 151 R CB -0.404 29.882 30.300 -0.023 0.000 0.848 151 R HN 0.332 nan 8.270 nan 0.000 0.430 152 T N -2.164 112.384 114.554 -0.011 0.000 2.904 152 T HA -0.046 4.303 4.350 -0.001 0.000 0.267 152 T C 1.925 176.618 174.700 -0.012 0.000 1.059 152 T CA 1.540 63.632 62.100 -0.013 0.000 1.137 152 T CB -0.346 68.516 68.868 -0.009 0.000 0.879 152 T HN 0.072 nan 8.240 nan 0.000 0.467 153 T N 1.527 116.077 114.554 -0.007 0.000 2.777 153 T HA 0.078 4.428 4.350 -0.001 0.000 0.266 153 T C 2.290 176.984 174.700 -0.010 0.000 1.040 153 T CA 1.326 63.422 62.100 -0.006 0.000 1.141 153 T CB -1.088 67.779 68.868 -0.001 0.000 0.868 153 T HN 0.610 nan 8.240 nan 0.000 0.444 154 G N 0.596 109.390 108.800 -0.009 0.000 2.446 154 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 154 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 154 G C 1.886 176.775 174.900 -0.019 0.000 1.168 154 G CA 1.315 46.408 45.100 -0.010 0.000 0.771 154 G HN 0.503 nan 8.290 nan 0.000 0.551 155 S N -0.156 115.530 115.700 -0.022 0.000 2.348 155 S HA -0.087 4.382 4.470 -0.001 0.000 0.221 155 S C 2.535 177.111 174.600 -0.040 0.000 1.033 155 S CA 1.669 59.850 58.200 -0.032 0.000 1.010 155 S CB -0.306 62.873 63.200 -0.035 0.000 0.891 155 S HN 0.373 nan 8.310 nan 0.000 0.442 156 M N 0.838 120.416 119.600 -0.036 0.000 2.108 156 M HA -0.135 4.344 4.480 -0.001 0.000 0.261 156 M C 1.768 178.051 176.300 -0.028 0.000 1.066 156 M CA 1.631 56.909 55.300 -0.037 0.000 1.107 156 M CB -0.617 31.967 32.600 -0.026 0.000 1.356 156 M HN 0.248 nan 8.290 nan 0.000 0.406 157 D N 0.595 120.981 120.400 -0.024 0.000 2.104 157 D HA -0.112 4.527 4.640 -0.001 0.000 0.194 157 D C 1.990 178.268 176.300 -0.037 0.000 0.994 157 D CA 1.737 55.723 54.000 -0.024 0.000 0.830 157 D CB -0.267 40.522 40.800 -0.018 0.000 0.959 157 D HN 0.342 nan 8.370 nan 0.000 0.452 158 A N 0.500 123.295 122.820 -0.042 0.000 1.902 158 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 158 A C 2.401 179.930 177.584 -0.091 0.000 1.181 158 A CA 0.984 52.986 52.037 -0.058 0.000 0.623 158 A CB -0.829 18.144 19.000 -0.045 0.000 0.818 158 A HN 0.217 nan 8.150 nan 0.000 0.443 159 L N -0.712 120.468 121.223 -0.072 0.000 2.046 159 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 159 L C 2.614 179.456 176.870 -0.046 0.000 1.077 159 L CA 1.673 56.473 54.840 -0.068 0.000 0.747 159 L CB -0.345 41.672 42.059 -0.069 0.000 0.896 159 L HN 0.366 nan 8.230 nan 0.000 0.432 160 K N -0.237 120.152 120.400 -0.018 0.000 2.097 160 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 160 K C 2.178 178.744 176.600 -0.057 0.000 1.050 160 K CA 1.244 57.530 56.287 -0.002 0.000 0.938 160 K CB -0.205 32.297 32.500 0.002 0.000 0.718 160 K HN 0.268 nan 8.250 nan 0.000 0.442 161 A N 1.431 124.202 122.820 -0.082 0.000 1.969 161 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 161 A C 2.256 179.746 177.584 -0.158 0.000 1.169 161 A CA 1.654 53.634 52.037 -0.095 0.000 0.635 161 A CB -0.406 18.547 19.000 -0.077 0.000 0.810 161 A HN 0.315 nan 8.150 nan 0.000 0.445 162 A N -2.040 120.616 122.820 -0.274 0.000 2.119 162 A HA 0.402 4.721 4.320 -0.001 0.000 0.216 162 A C 1.743 179.014 177.584 -0.522 0.000 1.152 162 A CA 1.373 53.094 52.037 -0.526 0.000 0.708 162 A CB -0.595 17.822 19.000 -0.971 0.000 0.805 162 A HN 1.816 nan 8.150 nan 0.000 0.460 163 G N -2.335 106.303 108.800 -0.270 0.000 2.154 163 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.186 163 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.186 163 G C -0.030 174.879 174.900 0.015 0.000 1.000 163 G CA -0.107 44.935 45.100 -0.097 0.000 0.664 163 G HN 0.501 nan 8.290 nan 0.000 0.513 164 F N 3.686 123.602 119.950 -0.057 0.000 2.543 164 F HA 0.480 5.006 4.527 -0.001 0.000 0.375 164 F C -1.213 174.589 175.800 0.004 0.000 1.075 164 F CA -1.896 56.150 58.000 0.078 0.000 1.225 164 F CB 0.711 39.788 39.000 0.129 0.000 1.099 164 F HN -0.009 nan 8.300 nan 0.000 0.561 165 P HA -0.051 nan 4.420 nan 0.000 0.262 165 P C 0.348 177.645 177.300 -0.006 0.000 1.199 165 P CA 0.341 63.327 63.100 -0.189 0.000 0.763 165 P CB 0.705 32.221 31.700 -0.308 0.000 0.790 166 E N 3.327 123.537 120.200 0.016 0.000 2.130 166 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 166 E C 1.689 178.281 176.600 -0.014 0.000 0.998 166 E CA 1.312 57.727 56.400 0.026 0.000 0.806 166 E CB 0.089 29.795 29.700 0.009 0.000 0.738 166 E HN 0.481 nan 8.360 nan 0.000 0.459 167 K N 0.373 120.754 120.400 -0.032 0.000 2.439 167 K HA -0.150 4.170 4.320 -0.001 0.000 0.197 167 K C 1.204 177.731 176.600 -0.121 0.000 1.041 167 K CA 1.065 57.334 56.287 -0.030 0.000 0.970 167 K CB 0.136 32.638 32.500 0.003 0.000 0.773 167 K HN 0.078 nan 8.250 nan 0.000 0.479 168 Q N 0.685 120.381 119.800 -0.174 0.000 2.188 168 Q HA 0.305 4.645 4.340 -0.001 0.000 0.212 168 Q C -0.723 174.957 176.000 -0.533 0.000 0.846 168 Q CA -0.224 55.385 55.803 -0.324 0.000 0.989 168 Q CB 0.728 29.421 28.738 -0.076 0.000 1.114 168 Q HN 0.278 nan 8.270 nan 0.000 0.488 169 I N 1.414 121.684 120.570 -0.499 0.000 2.328 169 I HA 0.243 4.412 4.170 -0.001 0.000 0.287 169 I C -0.982 174.868 176.117 -0.446 0.000 1.012 169 I CA -0.734 60.349 61.300 -0.363 0.000 1.195 169 I CB 0.590 38.530 38.000 -0.100 0.000 1.350 169 I HN 0.049 nan 8.210 nan 0.000 0.464 170 Y N 4.948 125.296 120.300 0.080 0.000 2.328 170 Y HA 0.429 4.979 4.550 -0.001 0.000 0.337 170 Y C 0.096 176.027 175.900 0.051 0.000 0.966 170 Y CA -0.892 57.248 58.100 0.066 0.000 1.136 170 Y CB 1.192 39.676 38.460 0.041 0.000 1.170 170 Y HN 0.473 nan 8.280 nan 0.000 0.470 171 Q N 2.430 122.337 119.800 0.178 0.000 2.245 171 Q HA 0.687 5.026 4.340 -0.001 0.000 0.256 171 Q C -1.270 174.786 176.000 0.093 0.000 0.942 171 Q CA -1.120 54.742 55.803 0.098 0.000 0.896 171 Q CB 3.067 31.845 28.738 0.067 0.000 1.272 171 Q HN 0.517 nan 8.270 nan 0.000 0.442 172 V N 3.113 123.057 119.914 0.050 0.000 2.711 172 V HA 0.446 4.565 4.120 -0.001 0.000 0.304 172 V C -2.635 173.468 176.094 0.015 0.000 1.097 172 V CA -2.167 60.151 62.300 0.030 0.000 0.906 172 V CB 2.519 34.348 31.823 0.009 0.000 1.015 172 V HN 0.653 nan 8.190 nan 0.000 0.427 173 P HA 0.266 nan 4.420 nan 0.000 0.280 173 P C -0.620 176.687 177.300 0.010 0.000 1.244 173 P CA 0.125 63.234 63.100 0.015 0.000 0.784 173 P CB 1.326 33.036 31.700 0.018 0.000 0.913 174 T N 1.631 116.192 114.554 0.011 0.000 2.867 174 T HA 0.257 4.607 4.350 -0.001 0.000 0.282 174 T C 1.115 175.826 174.700 0.018 0.000 1.000 174 T CA -0.576 61.532 62.100 0.014 0.000 1.042 174 T CB 0.557 69.434 68.868 0.015 0.000 0.973 174 T HN 0.231 nan 8.240 nan 0.000 0.465 175 K N 1.689 122.101 120.400 0.021 0.000 2.305 175 K HA 0.157 4.477 4.320 -0.001 0.000 0.199 175 K C 0.474 177.087 176.600 0.022 0.000 1.047 175 K CA 0.182 56.482 56.287 0.021 0.000 0.976 175 K CB 0.340 32.853 32.500 0.021 0.000 0.765 175 K HN 0.630 nan 8.250 nan 0.000 0.474 176 S N -0.051 115.664 115.700 0.025 0.000 2.549 176 S HA 0.342 4.812 4.470 -0.001 0.000 0.280 176 S C -0.741 173.876 174.600 0.028 0.000 1.109 176 S CA -1.178 57.037 58.200 0.026 0.000 0.905 176 S CB 1.285 64.500 63.200 0.026 0.000 1.081 176 S HN -0.048 nan 8.310 nan 0.000 0.477 177 N N 3.035 121.752 118.700 0.029 0.000 3.303 177 N HA 0.293 5.033 4.740 -0.001 0.000 0.304 177 N C -0.904 174.625 175.510 0.031 0.000 1.302 177 N CA 0.007 53.074 53.050 0.029 0.000 1.213 177 N CB -0.244 38.262 38.487 0.032 0.000 1.481 177 N HN 0.836 nan 8.380 nan 0.000 0.546 178 D N -2.188 118.230 120.400 0.030 0.000 2.759 178 D HA 0.258 4.897 4.640 -0.001 0.000 0.321 178 D C 1.115 177.434 176.300 0.033 0.000 1.267 178 D CA -0.711 53.306 54.000 0.028 0.000 0.933 178 D CB 0.402 41.218 40.800 0.026 0.000 1.431 178 D HN -0.134 nan 8.370 nan 0.000 0.504 179 I N -0.356 120.228 120.570 0.024 0.000 2.142 179 I HA -0.100 4.069 4.170 -0.001 0.000 0.240 179 I C -0.880 175.278 176.117 0.070 0.000 1.078 179 I CA 1.101 62.423 61.300 0.036 0.000 1.343 179 I CB -1.236 36.763 38.000 -0.001 0.000 1.046 179 I HN 0.285 nan 8.210 nan 0.000 0.405 180 P HA -0.147 nan 4.420 nan 0.000 0.215 180 P C 1.618 178.982 177.300 0.106 0.000 1.157 180 P CA 1.854 64.975 63.100 0.035 0.000 0.868 180 P CB -0.274 31.422 31.700 -0.005 0.000 0.788 181 G N 0.111 108.955 108.800 0.073 0.000 2.459 181 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 181 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 181 G C 1.700 176.646 174.900 0.076 0.000 1.183 181 G CA 1.179 46.318 45.100 0.066 0.000 0.776 181 G HN 0.335 nan 8.290 nan 0.000 0.552 182 A N 0.171 123.035 122.820 0.075 0.000 1.933 182 A HA 0.079 4.398 4.320 -0.001 0.000 0.218 182 A C 2.180 179.802 177.584 0.063 0.000 1.175 182 A CA 1.578 53.647 52.037 0.052 0.000 0.628 182 A CB -0.553 18.475 19.000 0.046 0.000 0.814 182 A HN 0.425 nan 8.150 nan 0.000 0.444 183 F N 1.229 121.163 119.950 -0.027 0.000 2.069 183 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 183 F C 1.894 177.674 175.800 -0.033 0.000 1.113 183 F CA 2.306 60.287 58.000 -0.031 0.000 1.214 183 F CB -0.187 38.800 39.000 -0.021 0.000 0.978 183 F HN 0.232 nan 8.300 nan 0.000 0.474 184 D N 0.529 121.043 120.400 0.189 0.000 2.104 184 D HA -0.199 4.440 4.640 -0.001 0.000 0.194 184 D C 2.382 178.655 176.300 -0.046 0.000 0.994 184 D CA 1.661 55.714 54.000 0.088 0.000 0.830 184 D CB -0.807 40.066 40.800 0.122 0.000 0.959 184 D HN 0.403 nan 8.370 nan 0.000 0.452 185 A N 1.014 123.814 122.820 -0.034 0.000 1.858 185 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 185 A C 2.333 179.844 177.584 -0.121 0.000 1.190 185 A CA 2.611 54.615 52.037 -0.055 0.000 0.617 185 A CB -0.904 18.078 19.000 -0.030 0.000 0.827 185 A HN 0.247 nan 8.150 nan 0.000 0.443 186 A N -0.116 122.595 122.820 -0.181 0.000 1.902 186 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 186 A C 1.973 179.361 177.584 -0.326 0.000 1.181 186 A CA 2.164 54.034 52.037 -0.278 0.000 0.623 186 A CB -0.811 18.007 19.000 -0.304 0.000 0.818 186 A HN 0.590 nan 8.150 nan 0.000 0.443 187 N N 0.355 118.830 118.700 -0.375 0.000 2.104 187 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 187 N C 2.002 177.401 175.510 -0.186 0.000 1.024 187 N CA 2.203 55.045 53.050 -0.348 0.000 0.853 187 N CB -0.244 37.971 38.487 -0.453 0.000 1.008 187 N HN 0.552 nan 8.380 nan 0.000 0.424 188 S N -0.938 114.680 115.700 -0.138 0.000 2.402 188 S HA -0.137 4.332 4.470 -0.001 0.000 0.229 188 S C 1.919 176.485 174.600 -0.056 0.000 1.021 188 S CA 0.979 59.135 58.200 -0.074 0.000 0.974 188 S CB -0.272 62.900 63.200 -0.047 0.000 0.800 188 S HN 0.336 nan 8.310 nan 0.000 0.484 189 M N 1.415 120.967 119.600 -0.080 0.000 2.287 189 M HA 0.347 4.826 4.480 -0.001 0.000 0.266 189 M C 1.802 178.112 176.300 0.017 0.000 1.079 189 M CA 1.161 56.447 55.300 -0.024 0.000 1.146 189 M CB -0.698 31.859 32.600 -0.070 0.000 1.374 189 M HN 0.330 nan 8.290 nan 0.000 0.435 190 L N -0.369 120.785 121.223 -0.115 0.000 2.012 190 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 190 L C 2.299 179.241 176.870 0.121 0.000 1.073 190 L CA 1.519 56.336 54.840 -0.038 0.000 0.748 190 L CB -1.017 40.952 42.059 -0.150 0.000 0.891 190 L HN 0.375 nan 8.230 nan 0.000 0.431 191 V N -3.779 116.156 119.914 0.035 0.000 3.141 191 V HA -0.175 3.945 4.120 -0.001 0.000 0.265 191 V C 1.868 177.956 176.094 -0.009 0.000 1.126 191 V CA 1.088 63.403 62.300 0.025 0.000 1.141 191 V CB -0.625 31.195 31.823 -0.006 0.000 0.743 191 V HN 0.494 nan 8.190 nan 0.000 0.492 192 Q N -0.490 119.291 119.800 -0.032 0.000 2.432 192 Q HA 0.121 4.461 4.340 -0.001 0.000 0.205 192 Q C 0.138 175.838 176.000 -0.499 0.000 0.945 192 Q CA 0.579 56.250 55.803 -0.220 0.000 0.924 192 Q CB 0.156 28.760 28.738 -0.223 0.000 1.016 192 Q HN 0.783 nan 8.270 nan 0.000 0.503 193 H N -0.303 118.801 119.070 0.056 0.000 2.429 193 H HA 0.148 4.703 4.556 -0.001 0.000 0.231 193 H C -1.966 173.450 175.328 0.146 0.000 1.416 193 H CA -1.566 54.528 56.048 0.077 0.000 1.443 193 H CB 1.235 31.088 29.762 0.151 0.000 1.591 193 H HN 0.109 nan 8.280 nan 0.000 0.507 194 P HA -0.122 nan 4.420 nan 0.000 0.223 194 P C 1.387 178.726 177.300 0.065 0.000 1.151 194 P CA 0.808 63.965 63.100 0.096 0.000 0.787 194 P CB 0.481 32.196 31.700 0.025 0.000 0.788 195 E N 0.417 120.647 120.200 0.050 0.000 2.347 195 E HA -0.021 4.328 4.350 -0.001 0.000 0.196 195 E C 0.388 176.957 176.600 -0.052 0.000 1.008 195 E CA 0.430 56.830 56.400 0.000 0.000 0.852 195 E CB -0.768 28.939 29.700 0.013 0.000 0.783 195 E HN 0.055 nan 8.360 nan 0.000 0.505 196 V N 2.711 122.592 119.914 -0.054 0.000 2.530 196 V HA 0.072 4.192 4.120 -0.001 0.000 0.282 196 V C 1.207 177.199 176.094 -0.171 0.000 1.048 196 V CA -0.253 61.882 62.300 -0.275 0.000 0.997 196 V CB 1.573 32.953 31.823 -0.739 0.000 0.987 196 V HN 0.088 nan 8.190 nan 0.000 0.477 197 K N 2.668 122.831 120.400 -0.395 0.000 2.335 197 K HA 0.227 4.546 4.320 -0.001 0.000 0.195 197 K C 0.238 176.466 176.600 -0.620 0.000 1.058 197 K CA 0.601 56.569 56.287 -0.531 0.000 0.988 197 K CB 0.379 32.322 32.500 -0.929 0.000 0.880 197 K HN 0.769 nan 8.250 nan 0.000 0.513 198 H N -1.269 117.536 119.070 -0.443 0.000 2.865 198 H HA 0.260 4.816 4.556 -0.001 0.000 0.362 198 H C -1.202 173.753 175.328 -0.621 0.000 1.114 198 H CA -0.740 54.825 56.048 -0.805 0.000 1.208 198 H CB 0.784 29.389 29.762 -1.928 0.000 1.727 198 H HN -0.063 nan 8.280 nan 0.000 0.534 199 W N 2.412 123.575 121.300 -0.229 0.000 2.702 199 W HA 0.505 5.164 4.660 -0.001 0.000 0.331 199 W C -0.499 176.117 176.519 0.162 0.000 1.049 199 W CA -0.690 56.614 57.345 -0.068 0.000 1.230 199 W CB 1.707 31.008 29.460 -0.265 0.000 1.408 199 W HN 0.258 nan 8.180 nan 0.000 0.492 200 L N 4.992 126.448 121.223 0.389 0.000 2.289 200 L HA 0.528 4.867 4.340 -0.001 0.000 0.285 200 L C -0.174 176.774 176.870 0.130 0.000 1.049 200 L CA -0.810 54.145 54.840 0.191 0.000 0.804 200 L CB 0.757 42.812 42.059 -0.005 0.000 1.195 200 L HN 0.304 nan 8.230 nan 0.000 0.428 201 I N 3.963 124.571 120.570 0.063 0.000 2.355 201 I HA 0.312 4.481 4.170 -0.001 0.000 0.288 201 I C -0.397 175.712 176.117 -0.013 0.000 0.999 201 I CA -0.621 60.685 61.300 0.010 0.000 1.163 201 I CB 1.892 39.889 38.000 -0.006 0.000 1.316 201 I HN 0.241 nan 8.210 nan 0.000 0.454 202 V N 5.475 125.376 119.914 -0.022 0.000 2.427 202 V HA 0.841 4.960 4.120 -0.001 0.000 0.286 202 V C 0.451 176.534 176.094 -0.018 0.000 1.034 202 V CA -0.246 62.037 62.300 -0.028 0.000 0.893 202 V CB 1.534 33.335 31.823 -0.038 0.000 0.982 202 V HN 0.944 nan 8.190 nan 0.000 0.452 203 G N 3.230 112.022 108.800 -0.014 0.000 2.720 203 G HA2 0.460 4.420 3.960 -0.001 0.000 0.295 203 G HA3 0.460 4.420 3.960 -0.001 0.000 0.295 203 G C -0.023 174.868 174.900 -0.015 0.000 1.437 203 G CA -0.390 44.706 45.100 -0.007 0.000 0.886 203 G HN 0.751 nan 8.290 nan 0.000 0.509 204 M N 0.419 120.007 119.600 -0.021 0.000 2.374 204 M HA 0.220 4.700 4.480 -0.001 0.000 0.264 204 M C 0.552 176.811 176.300 -0.068 0.000 1.067 204 M CA 1.085 56.360 55.300 -0.040 0.000 1.103 204 M CB -0.394 32.184 32.600 -0.036 0.000 1.402 204 M HN 0.525 nan 8.290 nan 0.000 0.444 205 N N -1.698 116.973 118.700 -0.049 0.000 2.934 205 N HA 0.227 4.967 4.740 -0.001 0.000 0.253 205 N C -0.661 174.856 175.510 0.012 0.000 1.466 205 N CA -0.500 52.508 53.050 -0.070 0.000 0.858 205 N CB 0.197 38.601 38.487 -0.139 0.000 1.459 205 N HN -0.112 nan 8.380 nan 0.000 0.532 206 D N 0.266 120.683 120.400 0.028 0.000 2.127 206 D HA -0.152 4.488 4.640 -0.001 0.000 0.190 206 D C 1.313 177.647 176.300 0.056 0.000 1.000 206 D CA 1.944 56.011 54.000 0.112 0.000 0.839 206 D CB -0.377 40.455 40.800 0.054 0.000 0.955 206 D HN 0.567 nan 8.370 nan 0.000 0.446 207 S N -0.197 115.503 115.700 0.001 0.000 2.370 207 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 207 S C 2.113 176.727 174.600 0.023 0.000 1.033 207 S CA 1.557 59.753 58.200 -0.006 0.000 1.011 207 S CB -0.362 62.837 63.200 -0.001 0.000 0.852 207 S HN 0.327 nan 8.310 nan 0.000 0.457 208 T N 1.825 116.397 114.554 0.031 0.000 2.708 208 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 208 T C 1.929 176.662 174.700 0.055 0.000 1.037 208 T CA 1.377 63.498 62.100 0.035 0.000 1.146 208 T CB -0.427 68.451 68.868 0.017 0.000 0.865 208 T HN 0.212 nan 8.240 nan 0.000 0.435 209 V N 1.409 121.380 119.914 0.096 0.000 2.358 209 V HA -0.087 4.032 4.120 -0.001 0.000 0.246 209 V C 2.498 178.709 176.094 0.195 0.000 1.047 209 V CA 1.326 63.716 62.300 0.150 0.000 1.035 209 V CB -0.719 31.228 31.823 0.208 0.000 0.658 209 V HN 0.406 nan 8.190 nan 0.000 0.452 210 L N 0.450 121.770 121.223 0.161 0.000 2.042 210 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 210 L C 2.657 179.573 176.870 0.077 0.000 1.076 210 L CA 1.851 56.725 54.840 0.056 0.000 0.749 210 L CB -1.123 40.856 42.059 -0.133 0.000 0.893 210 L HN 0.473 nan 8.230 nan 0.000 0.432 211 G N -0.517 108.330 108.800 0.079 0.000 2.446 211 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 211 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 211 G C 1.570 176.536 174.900 0.111 0.000 1.168 211 G CA 0.775 45.955 45.100 0.132 0.000 0.771 211 G HN 0.498 nan 8.290 nan 0.000 0.551 212 G N 0.411 109.233 108.800 0.037 0.000 2.446 212 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 212 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 212 G C 1.810 176.682 174.900 -0.046 0.000 1.168 212 G CA 1.373 46.441 45.100 -0.053 0.000 0.771 212 G HN 0.336 nan 8.290 nan 0.000 0.551 213 V N 0.916 120.859 119.914 0.049 0.000 2.295 213 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 213 V C 3.014 179.160 176.094 0.087 0.000 1.049 213 V CA 1.839 64.188 62.300 0.081 0.000 1.024 213 V CB -0.447 31.480 31.823 0.173 0.000 0.648 213 V HN 0.231 nan 8.190 nan 0.000 0.447 214 R N 0.305 120.886 120.500 0.134 0.000 2.091 214 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 214 R C 2.378 178.826 176.300 0.247 0.000 1.136 214 R CA 1.700 57.930 56.100 0.217 0.000 0.959 214 R CB -1.230 29.239 30.300 0.281 0.000 0.856 214 R HN 0.560 nan 8.270 nan 0.000 0.437 215 A N 0.767 123.620 122.820 0.055 0.000 1.902 215 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 215 A C 2.355 179.849 177.584 -0.150 0.000 1.181 215 A CA 2.295 54.124 52.037 -0.347 0.000 0.623 215 A CB -0.913 17.694 19.000 -0.655 0.000 0.818 215 A HN 0.541 nan 8.150 nan 0.000 0.443 216 T N -1.746 112.743 114.554 -0.108 0.000 2.788 216 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 216 T C 1.559 176.367 174.700 0.180 0.000 1.044 216 T CA 1.624 63.697 62.100 -0.044 0.000 1.139 216 T CB -0.480 68.275 68.868 -0.189 0.000 0.867 216 T HN 0.620 nan 8.240 nan 0.000 0.454 217 E N 1.062 121.349 120.200 0.146 0.000 2.153 217 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 217 E C 2.470 179.162 176.600 0.152 0.000 0.988 217 E CA 0.835 57.335 56.400 0.167 0.000 0.811 217 E CB -0.533 29.253 29.700 0.143 0.000 0.746 217 E HN 0.719 nan 8.360 nan 0.000 0.466 218 G N 0.448 109.335 108.800 0.145 0.000 2.484 218 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 218 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 218 G C 1.372 176.335 174.900 0.104 0.000 1.130 218 G CA 0.183 45.364 45.100 0.135 0.000 0.784 218 G HN 0.061 nan 8.290 nan 0.000 0.543 219 Q N 0.029 119.908 119.800 0.133 0.000 2.222 219 Q HA 0.220 4.559 4.340 -0.001 0.000 0.206 219 Q C 1.322 177.390 176.000 0.112 0.000 0.877 219 Q CA 0.334 56.226 55.803 0.149 0.000 0.958 219 Q CB 0.460 29.331 28.738 0.222 0.000 1.075 219 Q HN 0.475 nan 8.270 nan 0.000 0.483 220 G N 1.072 109.926 108.800 0.090 0.000 2.198 220 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 220 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 220 G C -0.317 174.523 174.900 -0.100 0.000 1.042 220 G CA -0.208 44.882 45.100 -0.016 0.000 0.791 220 G HN 0.279 nan 8.290 nan 0.000 0.502 221 F N 0.997 120.981 119.950 0.057 0.000 2.394 221 F HA 0.516 5.042 4.527 -0.001 0.000 0.340 221 F C 1.019 176.867 175.800 0.080 0.000 1.105 221 F CA -0.411 57.634 58.000 0.074 0.000 1.124 221 F CB 1.196 40.264 39.000 0.112 0.000 1.145 221 F HN 0.187 nan 8.300 nan 0.000 0.505 222 K N 2.364 122.909 120.400 0.242 0.000 2.087 222 K HA 0.651 4.971 4.320 -0.001 0.000 0.255 222 K C 0.600 177.337 176.600 0.227 0.000 0.988 222 K CA -0.183 56.216 56.287 0.187 0.000 0.915 222 K CB 1.519 34.096 32.500 0.128 0.000 1.043 222 K HN 0.656 nan 8.250 nan 0.000 0.457 223 A N 2.398 125.333 122.820 0.192 0.000 1.927 223 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 223 A C 2.290 180.019 177.584 0.242 0.000 1.185 223 A CA 2.517 54.676 52.037 0.203 0.000 0.639 223 A CB -1.177 17.923 19.000 0.167 0.000 0.820 223 A HN 0.948 nan 8.150 nan 0.000 0.451 224 A N -0.670 122.289 122.820 0.231 0.000 2.024 224 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 224 A C 1.558 179.407 177.584 0.442 0.000 1.164 224 A CA 1.769 53.970 52.037 0.274 0.000 0.643 224 A CB -0.378 18.753 19.000 0.218 0.000 0.806 224 A HN 0.525 nan 8.150 nan 0.000 0.451 225 D N -0.868 119.757 120.400 0.374 0.000 2.349 225 D HA 0.180 4.819 4.640 -0.001 0.000 0.214 225 D C -0.208 176.278 176.300 0.311 0.000 1.063 225 D CA 0.275 54.450 54.000 0.292 0.000 0.847 225 D CB 0.431 41.405 40.800 0.289 0.000 0.933 225 D HN 0.232 nan 8.370 nan 0.000 0.513 226 I N 1.612 122.452 120.570 0.450 0.000 2.498 226 I HA 0.373 4.542 4.170 -0.001 0.000 0.290 226 I C -0.182 176.162 176.117 0.378 0.000 1.032 226 I CA -0.686 60.845 61.300 0.385 0.000 1.073 226 I CB 2.087 40.220 38.000 0.223 0.000 1.251 226 I HN -0.255 nan 8.210 nan 0.000 0.426 227 I N 4.819 125.595 120.570 0.343 0.000 2.410 227 I HA 0.589 4.758 4.170 -0.001 0.000 0.286 227 I C 0.274 176.427 176.117 0.060 0.000 1.009 227 I CA -0.366 60.994 61.300 0.101 0.000 1.111 227 I CB 2.178 40.101 38.000 -0.129 0.000 1.262 227 I HN 0.667 nan 8.210 nan 0.000 0.443 228 G N 7.187 115.990 108.800 0.006 0.000 2.626 228 G HA2 0.756 4.716 3.960 -0.001 0.000 0.304 228 G HA3 0.756 4.716 3.960 -0.001 0.000 0.304 228 G C -0.962 173.743 174.900 -0.324 0.000 1.385 228 G CA -0.366 44.686 45.100 -0.080 0.000 0.957 228 G HN 0.480 nan 8.290 nan 0.000 0.504 229 I N 2.674 123.086 120.570 -0.262 0.000 2.382 229 I HA 0.387 4.557 4.170 -0.001 0.000 0.286 229 I C 1.043 177.014 176.117 -0.242 0.000 1.002 229 I CA -0.705 60.390 61.300 -0.342 0.000 1.135 229 I CB 1.875 39.792 38.000 -0.138 0.000 1.288 229 I HN 0.539 nan 8.210 nan 0.000 0.448 230 G N 6.661 115.288 108.800 -0.288 0.000 2.616 230 G HA2 0.657 4.617 3.960 -0.001 0.000 0.268 230 G HA3 0.657 4.617 3.960 -0.001 0.000 0.268 230 G C -0.469 174.439 174.900 0.013 0.000 1.213 230 G CA -0.411 44.724 45.100 0.058 0.000 0.926 230 G HN 0.509 nan 8.290 nan 0.000 0.523 231 I N 0.588 121.164 120.570 0.011 0.000 2.498 231 I HA 0.410 4.580 4.170 -0.001 0.000 0.290 231 I C -0.005 176.060 176.117 -0.087 0.000 1.032 231 I CA -0.559 60.713 61.300 -0.046 0.000 1.073 231 I CB 2.327 40.273 38.000 -0.091 0.000 1.251 231 I HN 0.613 nan 8.210 nan 0.000 0.426 232 N N 3.275 121.946 118.700 -0.048 0.000 2.459 232 N HA -0.087 4.652 4.740 -0.001 0.000 0.251 232 N C 0.794 176.412 175.510 0.179 0.000 1.659 232 N CA 1.258 54.318 53.050 0.016 0.000 3.297 232 N CB -0.776 37.667 38.487 -0.074 0.000 1.509 232 N HN 0.923 nan 8.380 nan 0.000 1.133 233 G N 0.385 109.256 108.800 0.119 0.000 3.757 233 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.215 233 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.215 233 G C 1.147 176.107 174.900 0.101 0.000 1.411 233 G CA 1.928 47.094 45.100 0.111 0.000 0.896 233 G HN 1.222 nan 8.290 nan 0.000 0.581 234 V N -0.706 119.274 119.914 0.110 0.000 2.469 234 V HA -0.021 4.098 4.120 -0.001 0.000 0.251 234 V C 2.046 178.175 176.094 0.060 0.000 1.064 234 V CA 3.060 65.406 62.300 0.077 0.000 1.066 234 V CB -0.628 31.221 31.823 0.045 0.000 0.667 234 V HN 0.385 nan 8.190 nan 0.000 0.461 235 D N 1.252 121.691 120.400 0.066 0.000 2.312 235 D HA 0.149 4.788 4.640 -0.001 0.000 0.211 235 D C 1.922 178.187 176.300 -0.058 0.000 0.964 235 D CA 1.464 55.474 54.000 0.016 0.000 0.877 235 D CB -0.001 40.809 40.800 0.017 0.000 0.924 235 D HN 0.653 nan 8.370 nan 0.000 0.515 236 A N -0.036 122.754 122.820 -0.051 0.000 2.308 236 A HA 0.139 4.458 4.320 -0.001 0.000 0.217 236 A C 2.089 179.556 177.584 -0.196 0.000 1.216 236 A CA -0.067 51.872 52.037 -0.164 0.000 0.864 236 A CB 0.082 19.119 19.000 0.061 0.000 0.902 236 A HN 0.060 nan 8.150 nan 0.000 0.499 237 V N 1.061 120.904 119.914 -0.118 0.000 2.343 237 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 237 V C 3.008 178.996 176.094 -0.177 0.000 1.051 237 V CA 2.492 64.715 62.300 -0.128 0.000 1.036 237 V CB -0.773 31.074 31.823 0.040 0.000 0.654 237 V HN 0.808 nan 8.190 nan 0.000 0.451 238 S N 0.122 115.745 115.700 -0.128 0.000 2.382 238 S HA -0.265 4.205 4.470 -0.001 0.000 0.228 238 S C 1.880 176.385 174.600 -0.158 0.000 1.027 238 S CA 1.704 59.839 58.200 -0.109 0.000 0.991 238 S CB -0.372 62.779 63.200 -0.081 0.000 0.823 238 S HN 0.602 nan 8.310 nan 0.000 0.469 239 E N 1.722 121.779 120.200 -0.238 0.000 2.047 239 E HA 0.062 4.412 4.350 -0.001 0.000 0.191 239 E C 1.879 178.349 176.600 -0.217 0.000 0.987 239 E CA 1.142 57.390 56.400 -0.254 0.000 0.799 239 E CB -0.582 28.838 29.700 -0.466 0.000 0.752 239 E HN 0.612 nan 8.360 nan 0.000 0.449 240 L N 0.148 121.165 121.223 -0.344 0.000 2.376 240 L HA -0.031 4.309 4.340 -0.001 0.000 0.219 240 L C 1.929 178.491 176.870 -0.514 0.000 1.133 240 L CA 0.786 55.314 54.840 -0.519 0.000 0.816 240 L CB -0.076 41.432 42.059 -0.919 0.000 0.933 240 L HN 0.074 nan 8.230 nan 0.000 0.449 241 S N -1.181 114.325 115.700 -0.323 0.000 2.501 241 S HA 0.036 4.505 4.470 -0.001 0.000 0.220 241 S C 0.770 175.379 174.600 0.015 0.000 0.997 241 S CA 0.068 58.248 58.200 -0.033 0.000 0.919 241 S CB 0.077 63.303 63.200 0.043 0.000 0.778 241 S HN 0.295 nan 8.310 nan 0.000 0.523 242 K N 1.108 121.491 120.400 -0.029 0.000 2.397 242 K HA 0.208 4.528 4.320 -0.001 0.000 0.265 242 K C 1.371 177.988 176.600 0.029 0.000 0.982 242 K CA 0.182 56.470 56.287 0.001 0.000 0.931 242 K CB 0.206 32.701 32.500 -0.008 0.000 0.943 242 K HN 0.149 nan 8.250 nan 0.000 0.501 243 A N 2.801 125.641 122.820 0.034 0.000 1.877 243 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 243 A C 0.513 178.126 177.584 0.048 0.000 1.186 243 A CA 1.311 53.374 52.037 0.043 0.000 0.620 243 A CB -0.143 18.880 19.000 0.037 0.000 0.822 243 A HN 0.735 nan 8.150 nan 0.000 0.443 244 Q N -0.715 119.112 119.800 0.045 0.000 2.222 244 Q HA 0.595 4.935 4.340 -0.001 0.000 0.252 244 Q C -0.333 175.704 176.000 0.062 0.000 0.926 244 Q CA -0.497 55.339 55.803 0.055 0.000 0.899 244 Q CB 1.564 30.334 28.738 0.054 0.000 1.250 244 Q HN 0.454 nan 8.270 nan 0.000 0.441 245 A N 1.579 124.445 122.820 0.076 0.000 2.407 245 A HA 0.415 4.735 4.320 -0.001 0.000 0.248 245 A C 0.333 177.983 177.584 0.110 0.000 1.082 245 A CA 0.078 52.173 52.037 0.096 0.000 0.785 245 A CB 0.261 19.328 19.000 0.110 0.000 1.020 245 A HN 0.785 nan 8.150 nan 0.000 0.489 246 T N -1.408 113.226 114.554 0.133 0.000 2.762 246 T HA 0.592 4.942 4.350 -0.001 0.000 0.272 246 T C 1.198 176.014 174.700 0.193 0.000 0.982 246 T CA 0.127 62.318 62.100 0.153 0.000 1.013 246 T CB 1.020 69.973 68.868 0.142 0.000 1.309 246 T HN 0.969 nan 8.240 nan 0.000 0.572 247 G N -0.521 108.401 108.800 0.204 0.000 2.534 247 G HA2 0.072 4.031 3.960 -0.001 0.000 0.217 247 G HA3 0.072 4.031 3.960 -0.001 0.000 0.217 247 G C 0.191 175.224 174.900 0.222 0.000 1.128 247 G CA -0.213 45.014 45.100 0.213 0.000 0.784 247 G HN 0.630 nan 8.290 nan 0.000 0.542 248 F N 1.717 121.722 119.950 0.093 0.000 2.464 248 F HA 0.392 4.919 4.527 -0.001 0.000 0.353 248 F C 1.222 177.066 175.800 0.073 0.000 1.191 248 F CA -1.426 56.613 58.000 0.065 0.000 1.147 248 F CB 0.533 39.542 39.000 0.014 0.000 1.294 248 F HN 0.123 nan 8.300 nan 0.000 0.583 249 Y N 4.971 125.108 120.300 -0.271 0.000 2.206 249 Y HA 0.342 4.891 4.550 -0.001 0.000 0.292 249 Y C 1.016 176.795 175.900 -0.201 0.000 1.123 249 Y CA 1.009 59.004 58.100 -0.175 0.000 1.142 249 Y CB -0.179 38.180 38.460 -0.168 0.000 1.006 249 Y HN 0.497 nan 8.280 nan 0.000 0.518 250 G N -1.422 107.004 108.800 -0.623 0.000 2.489 250 G HA2 0.419 4.378 3.960 -0.001 0.000 0.305 250 G HA3 0.419 4.378 3.960 -0.001 0.000 0.305 250 G C -1.719 172.918 174.900 -0.439 0.000 1.311 250 G CA -0.250 44.558 45.100 -0.485 0.000 0.813 250 G HN 0.190 nan 8.290 nan 0.000 0.480 251 S N -1.271 114.336 115.700 -0.155 0.000 2.536 251 S HA 0.598 5.067 4.470 -0.001 0.000 0.271 251 S C -1.054 173.538 174.600 -0.013 0.000 1.134 251 S CA -0.635 57.545 58.200 -0.032 0.000 0.897 251 S CB 1.226 64.521 63.200 0.158 0.000 1.094 251 S HN 0.647 nan 8.310 nan 0.000 0.473 252 L N 4.210 125.429 121.223 -0.006 0.000 2.295 252 L HA 0.404 4.743 4.340 -0.001 0.000 0.288 252 L C -0.207 176.684 176.870 0.035 0.000 1.079 252 L CA -0.659 54.185 54.840 0.006 0.000 0.830 252 L CB 0.614 42.670 42.059 -0.006 0.000 1.200 252 L HN 0.550 nan 8.230 nan 0.000 0.438 253 L N 4.072 125.323 121.223 0.046 0.000 2.369 253 L HA 0.445 4.785 4.340 -0.001 0.000 0.279 253 L C 0.717 177.631 176.870 0.073 0.000 1.108 253 L CA 0.413 55.294 54.840 0.069 0.000 0.852 253 L CB 0.744 42.833 42.059 0.051 0.000 1.169 253 L HN 0.502 nan 8.230 nan 0.000 0.452 254 G N 2.784 111.671 108.800 0.145 0.000 2.582 254 G HA2 0.400 4.359 3.960 -0.001 0.000 0.232 254 G HA3 0.400 4.359 3.960 -0.001 0.000 0.232 254 G C -0.673 174.237 174.900 0.016 0.000 1.458 254 G CA -0.389 44.806 45.100 0.158 0.000 1.062 254 G HN 0.576 nan 8.290 nan 0.000 0.566 255 S N 1.588 117.232 115.700 -0.093 0.000 2.112 255 S HA 0.324 4.793 4.470 -0.001 0.000 0.151 255 S C -1.849 172.361 174.600 -0.650 0.000 1.723 255 S CA -0.724 57.306 58.200 -0.284 0.000 1.263 255 S CB 2.028 65.160 63.200 -0.114 0.000 1.194 255 S HN 0.442 nan 8.310 nan 0.000 0.419 256 P HA -0.118 nan 4.420 nan 0.000 0.221 256 P C 1.056 177.927 177.300 -0.714 0.000 1.150 256 P CA 1.067 63.371 63.100 -1.328 0.000 0.800 256 P CB 0.071 30.710 31.700 -1.768 0.000 0.787 257 D N 0.593 120.554 120.400 -0.731 0.000 2.104 257 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 257 D C 1.929 177.969 176.300 -0.433 0.000 0.994 257 D CA 1.079 54.458 54.000 -1.035 0.000 0.830 257 D CB -1.394 38.391 40.800 -1.693 0.000 0.959 257 D HN 0.055 nan 8.370 nan 0.000 0.452 258 V N 1.365 121.124 119.914 -0.258 0.000 2.295 258 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 258 V C 2.574 178.782 176.094 0.189 0.000 1.049 258 V CA 2.016 64.321 62.300 0.008 0.000 1.024 258 V CB -0.945 30.900 31.823 0.036 0.000 0.648 258 V HN 0.362 nan 8.190 nan 0.000 0.447 259 H N -0.034 119.015 119.070 -0.034 0.000 2.319 259 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 259 H C 2.401 177.853 175.328 0.206 0.000 1.092 259 H CA 1.109 57.199 56.048 0.070 0.000 1.302 259 H CB -0.365 29.427 29.762 0.049 0.000 1.373 259 H HN 0.516 nan 8.280 nan 0.000 0.497 260 G N 0.250 109.221 108.800 0.285 0.000 2.453 260 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.215 260 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.215 260 G C 1.555 176.689 174.900 0.390 0.000 1.201 260 G CA 0.934 46.211 45.100 0.294 0.000 0.784 260 G HN 0.384 nan 8.290 nan 0.000 0.545 261 Y N 1.220 121.681 120.300 0.269 0.000 2.114 261 Y HA -0.049 4.500 4.550 -0.001 0.000 0.284 261 Y C 2.893 178.941 175.900 0.246 0.000 1.143 261 Y CA 2.289 60.551 58.100 0.269 0.000 1.135 261 Y CB -0.214 38.409 38.460 0.272 0.000 0.980 261 Y HN 0.190 nan 8.280 nan 0.000 0.499 262 K N -0.170 120.497 120.400 0.446 0.000 2.057 262 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 262 K C 2.370 179.102 176.600 0.220 0.000 1.050 262 K CA 1.597 58.073 56.287 0.314 0.000 0.935 262 K CB -0.301 32.319 32.500 0.200 0.000 0.715 262 K HN 0.464 nan 8.250 nan 0.000 0.439 263 S N -0.272 115.568 115.700 0.233 0.000 2.356 263 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 263 S C 2.118 176.832 174.600 0.190 0.000 1.032 263 S CA 1.660 59.968 58.200 0.180 0.000 1.005 263 S CB -0.459 62.856 63.200 0.192 0.000 0.867 263 S HN 0.207 nan 8.310 nan 0.000 0.449 264 S N 1.752 117.629 115.700 0.294 0.000 2.356 264 S HA -0.130 4.340 4.470 -0.001 0.000 0.223 264 S C 1.998 176.706 174.600 0.180 0.000 1.032 264 S CA 1.399 59.761 58.200 0.270 0.000 1.005 264 S CB -0.522 62.929 63.200 0.419 0.000 0.867 264 S HN 0.787 nan 8.310 nan 0.000 0.449 265 E N 0.788 121.097 120.200 0.182 0.000 2.077 265 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 265 E C 2.017 178.752 176.600 0.225 0.000 0.989 265 E CA 1.033 57.560 56.400 0.211 0.000 0.800 265 E CB -0.158 29.663 29.700 0.202 0.000 0.746 265 E HN 0.473 nan 8.360 nan 0.000 0.452 266 M N 0.146 119.842 119.600 0.160 0.000 2.175 266 M HA -0.115 4.364 4.480 -0.001 0.000 0.264 266 M C 2.444 178.825 176.300 0.134 0.000 1.063 266 M CA 0.719 56.084 55.300 0.107 0.000 1.119 266 M CB -0.179 32.445 32.600 0.040 0.000 1.377 266 M HN 0.230 nan 8.290 nan 0.000 0.415 267 L N -0.205 121.097 121.223 0.132 0.000 2.017 267 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 267 L C 2.359 179.264 176.870 0.059 0.000 1.073 267 L CA 1.905 56.826 54.840 0.134 0.000 0.745 267 L CB -1.030 41.041 42.059 0.019 0.000 0.894 267 L HN 0.251 nan 8.230 nan 0.000 0.432 268 Y N 0.616 120.839 120.300 -0.128 0.000 2.053 268 Y HA -0.356 4.194 4.550 -0.001 0.000 0.277 268 Y C 2.452 178.364 175.900 0.020 0.000 1.159 268 Y CA 2.331 60.337 58.100 -0.157 0.000 1.125 268 Y CB -0.419 37.959 38.460 -0.138 0.000 0.969 268 Y HN 0.352 nan 8.280 nan 0.000 0.492 269 N N -0.354 118.350 118.700 0.007 0.000 2.149 269 N HA -0.237 4.502 4.740 -0.001 0.000 0.188 269 N C 1.470 176.985 175.510 0.008 0.000 1.019 269 N CA 1.517 54.555 53.050 -0.020 0.000 0.857 269 N CB -0.969 37.583 38.487 0.107 0.000 0.997 269 N HN 0.592 nan 8.380 nan 0.000 0.426 270 W N 1.766 122.977 121.300 -0.148 0.000 2.380 270 W HA -0.016 4.643 4.660 -0.001 0.000 0.317 270 W C 2.123 178.545 176.519 -0.162 0.000 1.196 270 W CA 0.560 57.828 57.345 -0.128 0.000 1.307 270 W CB -0.817 28.579 29.460 -0.107 0.000 1.157 270 W HN -0.204 nan 8.180 nan 0.000 0.483 271 V N 1.192 121.063 119.914 -0.073 0.000 2.343 271 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 271 V C 2.406 178.369 176.094 -0.219 0.000 1.051 271 V CA 2.407 64.569 62.300 -0.230 0.000 1.036 271 V CB -1.500 30.180 31.823 -0.238 0.000 0.654 271 V HN 0.235 nan 8.190 nan 0.000 0.451 272 A N -0.586 122.034 122.820 -0.332 0.000 2.030 272 A HA 0.006 4.326 4.320 -0.001 0.000 0.215 272 A C 1.739 179.209 177.584 -0.190 0.000 1.164 272 A CA 1.010 52.832 52.037 -0.358 0.000 0.697 272 A CB 0.016 18.528 19.000 -0.814 0.000 0.827 272 A HN 0.600 nan 8.150 nan 0.000 0.457 273 K N -1.017 119.307 120.400 -0.126 0.000 2.609 273 K HA 0.151 4.470 4.320 -0.001 0.000 0.195 273 K C -0.386 176.227 176.600 0.021 0.000 1.144 273 K CA 0.301 56.563 56.287 -0.042 0.000 1.084 273 K CB 0.517 32.998 32.500 -0.031 0.000 0.877 273 K HN 0.146 nan 8.250 nan 0.000 0.540 274 D N 1.784 122.221 120.400 0.062 0.000 2.713 274 D HA -0.166 4.474 4.640 -0.001 0.000 0.231 274 D C -0.879 175.512 176.300 0.152 0.000 1.173 274 D CA 0.485 54.587 54.000 0.170 0.000 0.628 274 D CB -0.612 40.250 40.800 0.103 0.000 1.033 274 D HN 0.032 nan 8.370 nan 0.000 0.419 275 V N 1.407 121.393 119.914 0.120 0.000 2.356 275 V HA 0.172 4.291 4.120 -0.001 0.000 0.258 275 V C 0.722 176.742 176.094 -0.123 0.000 1.065 275 V CA -0.489 61.822 62.300 0.017 0.000 0.935 275 V CB 1.157 32.987 31.823 0.012 0.000 1.061 275 V HN 0.212 nan 8.190 nan 0.000 0.484 276 E N 8.465 128.536 120.200 -0.216 0.000 2.265 276 E HA 0.240 4.590 4.350 -0.001 0.000 0.272 276 E C -2.182 174.110 176.600 -0.513 0.000 1.067 276 E CA -1.561 54.521 56.400 -0.531 0.000 0.900 276 E CB 0.580 30.122 29.700 -0.264 0.000 1.017 276 E HN 0.458 nan 8.360 nan 0.000 0.431 277 P HA 0.160 nan 4.420 nan 0.000 0.272 277 P C -2.490 174.604 177.300 -0.344 0.000 1.223 277 P CA -1.266 61.551 63.100 -0.471 0.000 0.784 277 P CB -0.250 31.139 31.700 -0.518 0.000 0.923 278 P HA 0.032 nan 4.420 nan 0.000 0.266 278 P C 0.624 177.847 177.300 -0.128 0.000 1.195 278 P CA 0.004 63.022 63.100 -0.136 0.000 0.768 278 P CB 0.757 32.402 31.700 -0.092 0.000 0.838 279 K N 1.436 121.794 120.400 -0.070 0.000 2.148 279 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 279 K C 0.560 177.212 176.600 0.086 0.000 1.050 279 K CA 1.202 57.473 56.287 -0.027 0.000 0.942 279 K CB -0.205 32.292 32.500 -0.005 0.000 0.724 279 K HN 0.557 nan 8.250 nan 0.000 0.446 280 F N 0.566 120.461 119.950 -0.092 0.000 2.562 280 F HA 0.194 4.721 4.527 -0.001 0.000 0.319 280 F C -1.083 174.677 175.800 -0.066 0.000 1.154 280 F CA -0.556 57.400 58.000 -0.073 0.000 0.931 280 F CB 1.979 40.947 39.000 -0.054 0.000 1.198 280 F HN -0.328 nan 8.300 nan 0.000 0.444 281 T N 4.937 119.142 114.554 -0.581 0.000 2.892 281 T HA 0.190 4.539 4.350 -0.001 0.000 0.311 281 T C -0.986 173.268 174.700 -0.743 0.000 1.033 281 T CA -0.487 61.302 62.100 -0.518 0.000 0.991 281 T CB 1.157 69.863 68.868 -0.270 0.000 0.981 281 T HN 0.624 nan 8.240 nan 0.000 0.457 282 E N 3.138 122.913 120.200 -0.709 0.000 2.133 282 E HA 0.485 4.834 4.350 -0.001 0.000 0.274 282 E C -0.932 175.538 176.600 -0.216 0.000 0.930 282 E CA -0.652 55.442 56.400 -0.511 0.000 0.770 282 E CB 0.887 30.359 29.700 -0.380 0.000 1.104 282 E HN 0.301 nan 8.360 nan 0.000 0.403 283 V N 4.567 124.405 119.914 -0.127 0.000 2.383 283 V HA 0.135 4.254 4.120 -0.001 0.000 0.275 283 V C 1.106 177.230 176.094 0.050 0.000 1.036 283 V CA -0.124 62.175 62.300 -0.003 0.000 0.889 283 V CB 1.130 33.013 31.823 0.101 0.000 0.985 283 V HN 0.929 nan 8.190 nan 0.000 0.459 284 T N -0.632 113.940 114.554 0.029 0.000 3.040 284 T HA 0.097 4.447 4.350 -0.001 0.000 0.250 284 T C 0.344 175.066 174.700 0.035 0.000 1.058 284 T CA -0.432 61.687 62.100 0.031 0.000 0.988 284 T CB -0.142 68.735 68.868 0.015 0.000 0.993 284 T HN 0.573 nan 8.240 nan 0.000 0.519 285 D N 1.921 122.344 120.400 0.038 0.000 2.506 285 D HA 0.348 4.987 4.640 -0.001 0.000 0.234 285 D C -0.241 176.081 176.300 0.036 0.000 1.143 285 D CA 0.226 54.242 54.000 0.026 0.000 0.871 285 D CB 1.369 42.176 40.800 0.013 0.000 1.190 285 D HN 0.217 nan 8.370 nan 0.000 0.459 286 V N 1.737 121.665 119.914 0.023 0.000 3.036 286 V HA 0.444 4.563 4.120 -0.001 0.000 0.288 286 V C -1.680 174.423 176.094 0.015 0.000 1.407 286 V CA -0.680 61.635 62.300 0.025 0.000 0.983 286 V CB 2.302 34.141 31.823 0.026 0.000 1.128 286 V HN 0.377 nan 8.190 nan 0.000 0.439 287 V N 6.770 126.693 119.914 0.016 0.000 2.888 287 V HA 0.668 4.788 4.120 -0.001 0.000 0.309 287 V C -1.151 174.950 176.094 0.011 0.000 1.114 287 V CA -0.706 61.601 62.300 0.011 0.000 0.940 287 V CB 2.007 33.836 31.823 0.009 0.000 1.021 287 V HN 1.129 nan 8.190 nan 0.000 0.426 288 L N 7.954 129.180 121.223 0.006 0.000 2.313 288 L HA 0.582 4.921 4.340 -0.001 0.000 0.282 288 L C -0.163 176.701 176.870 -0.009 0.000 1.092 288 L CA 0.400 55.236 54.840 -0.007 0.000 0.831 288 L CB 0.704 42.761 42.059 -0.004 0.000 1.159 288 L HN 0.659 nan 8.230 nan 0.000 0.442 289 I N 2.674 123.239 120.570 -0.009 0.000 2.412 289 I HA 0.785 4.955 4.170 -0.001 0.000 0.296 289 I C -0.022 176.062 176.117 -0.055 0.000 0.987 289 I CA -0.179 61.133 61.300 0.020 0.000 1.180 289 I CB 1.843 39.903 38.000 0.099 0.000 1.340 289 I HN 0.707 nan 8.210 nan 0.000 0.455 290 T N 1.683 116.209 114.554 -0.047 0.000 2.724 290 T HA 0.478 4.828 4.350 -0.001 0.000 0.274 290 T C 0.915 175.634 174.700 0.031 0.000 0.984 290 T CA -0.863 61.130 62.100 -0.179 0.000 1.024 290 T CB 1.596 70.255 68.868 -0.347 0.000 1.320 290 T HN 0.698 nan 8.240 nan 0.000 0.555 291 R N 0.235 120.722 120.500 -0.021 0.000 2.127 291 R HA -0.077 4.262 4.340 -0.001 0.000 0.238 291 R C 1.421 177.893 176.300 0.287 0.000 1.134 291 R CA 1.908 58.090 56.100 0.137 0.000 0.975 291 R CB -0.299 30.041 30.300 0.067 0.000 0.865 291 R HN 0.615 nan 8.270 nan 0.000 0.447 292 D N -0.311 120.175 120.400 0.143 0.000 2.213 292 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 292 D C 1.107 177.441 176.300 0.056 0.000 0.961 292 D CA 1.003 55.057 54.000 0.090 0.000 0.853 292 D CB -0.053 40.777 40.800 0.050 0.000 0.967 292 D HN 0.351 nan 8.370 nan 0.000 0.496 293 N N 0.371 119.118 118.700 0.080 0.000 2.159 293 N HA -0.059 4.680 4.740 -0.001 0.000 0.217 293 N C 1.501 177.015 175.510 0.007 0.000 1.223 293 N CA -0.233 52.825 53.050 0.013 0.000 0.896 293 N CB -0.677 37.819 38.487 0.014 0.000 1.064 293 N HN 0.186 nan 8.380 nan 0.000 0.518 294 F N 1.469 121.406 119.950 -0.023 0.000 2.126 294 F HA 0.154 4.680 4.527 -0.001 0.000 0.299 294 F C 1.873 177.668 175.800 -0.008 0.000 1.096 294 F CA 0.983 58.974 58.000 -0.014 0.000 1.255 294 F CB -0.412 38.584 39.000 -0.007 0.000 0.997 294 F HN -0.119 nan 8.300 nan 0.000 0.479 295 K N 0.443 120.354 120.400 -0.815 0.000 2.057 295 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 295 K C 2.052 178.501 176.600 -0.250 0.000 1.050 295 K CA 1.676 57.605 56.287 -0.596 0.000 0.935 295 K CB -0.269 31.812 32.500 -0.698 0.000 0.715 295 K HN 0.469 nan 8.250 nan 0.000 0.439 296 E N 0.650 120.731 120.200 -0.199 0.000 2.012 296 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 296 E C 1.992 178.554 176.600 -0.064 0.000 1.007 296 E CA 1.148 57.485 56.400 -0.105 0.000 0.816 296 E CB 0.035 29.689 29.700 -0.076 0.000 0.762 296 E HN 0.189 nan 8.360 nan 0.000 0.451 297 E N 0.807 120.981 120.200 -0.043 0.000 2.085 297 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 297 E C 2.292 178.887 176.600 -0.008 0.000 0.994 297 E CA 0.773 57.165 56.400 -0.013 0.000 0.801 297 E CB -0.380 29.329 29.700 0.015 0.000 0.743 297 E HN 0.293 nan 8.360 nan 0.000 0.453 298 L N 0.499 121.723 121.223 0.001 0.000 1.989 298 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 298 L C 2.408 179.273 176.870 -0.008 0.000 1.071 298 L CA 1.499 56.345 54.840 0.010 0.000 0.749 298 L CB -0.313 41.770 42.059 0.040 0.000 0.890 298 L HN 0.073 nan 8.230 nan 0.000 0.431 299 E N -0.284 119.901 120.200 -0.025 0.000 2.150 299 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 299 E C 2.077 178.666 176.600 -0.018 0.000 0.985 299 E CA 0.742 57.129 56.400 -0.022 0.000 0.814 299 E CB -0.010 29.667 29.700 -0.039 0.000 0.752 299 E HN 0.191 nan 8.360 nan 0.000 0.466 300 K N 0.626 121.012 120.400 -0.024 0.000 2.148 300 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 300 K C 1.698 178.285 176.600 -0.021 0.000 1.050 300 K CA 1.025 57.299 56.287 -0.022 0.000 0.942 300 K CB 0.115 32.601 32.500 -0.023 0.000 0.724 300 K HN -0.066 nan 8.250 nan 0.000 0.446 301 K N -0.813 119.572 120.400 -0.024 0.000 2.393 301 K HA -0.001 4.318 4.320 -0.001 0.000 0.193 301 K C 0.327 176.908 176.600 -0.031 0.000 1.026 301 K CA 0.735 56.997 56.287 -0.040 0.000 1.064 301 K CB 0.488 32.954 32.500 -0.057 0.000 0.833 301 K HN 0.424 nan 8.250 nan 0.000 0.521 302 G N 1.455 110.256 108.800 0.002 0.000 2.132 302 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.228 302 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.228 302 G C 0.135 175.089 174.900 0.090 0.000 1.000 302 G CA -0.014 45.115 45.100 0.049 0.000 0.693 302 G HN 0.255 nan 8.290 nan 0.000 0.515 303 L N 1.236 122.486 121.223 0.045 0.000 3.073 303 L HA 0.485 4.824 4.340 -0.001 0.000 0.242 303 L C 1.697 178.596 176.870 0.048 0.000 1.317 303 L CA -0.354 54.522 54.840 0.060 0.000 1.081 303 L CB 0.083 42.147 42.059 0.008 0.000 1.456 303 L HN 0.289 nan 8.230 nan 0.000 0.525 304 G N 0.092 108.916 108.800 0.040 0.000 2.818 304 G HA2 0.318 4.277 3.960 -0.001 0.000 0.235 304 G HA3 0.318 4.277 3.960 -0.001 0.000 0.235 304 G C 0.521 175.436 174.900 0.025 0.000 1.244 304 G CA 0.569 45.681 45.100 0.020 0.000 0.853 304 G HN 0.573 nan 8.290 nan 0.000 0.596 305 G N -1.184 107.623 108.800 0.011 0.000 3.380 305 G HA2 0.532 4.491 3.960 -0.001 0.000 0.685 305 G HA3 0.532 4.491 3.960 -0.001 0.000 0.685 305 G C 0.236 175.154 174.900 0.031 0.000 1.136 305 G CA 0.440 45.551 45.100 0.019 0.000 1.011 305 G HN 2.280 nan 8.290 nan 0.000 0.471 306 K N 0.000 120.405 120.400 0.009 0.000 2.780 306 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 306 K CA 0.000 56.299 56.287 0.020 0.000 0.838 306 K CB 0.000 nan 32.500 nan 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543