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 2bwn_1_E DATA FIRST_RESID 2 DATA SEQUENCE DYNLALDKAI QKLHDEGRYR TFIDIEREKG AFPKAQWNRP DGGKQDITVW DATA SEQUENCE CGNDYLGMGQ HPVVLAAMHE ALEAVGAGSG GTRNISGTTA YHRRLEAEIA DATA SEQUENCE GLHQKEAALV FSSAYNANDA TLSTLRVLFP GLIIYSDSLN HASMIEGIKR DATA SEQUENCE NAGPKRIFRH NDVAHLRELI AADDPAAPKL IAFESVYSMD GDFGPIKEIC DATA SEQUENCE DIAEEFGALT YIDEVHAVGM YGPRGAGVAE RDGLMHRIDI FNGTLAXAYG DATA SEQUENCE VFGGYIAASA RMVDAVRSYA PGFIFSTSLP PAIAAGAQAS IAFLKTAEGQ DATA SEQUENCE KLRDAQQMHA KVLKMRLKAL GMPIIDHGSH IVPVVIGDPV HTKAVSDMLL DATA SEQUENCE SDYGVYVQPI NFPTVPRGTE RLRFTPSPVH DLKQIDGLVH AMDLLWAR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.208 176.300 -0.153 0.000 2.045 2 D CA 0.000 53.921 54.000 -0.131 0.000 0.868 2 D CB 0.000 40.772 40.800 -0.048 0.000 0.688 3 Y N 1.563 121.867 120.300 0.007 0.000 2.242 3 Y HA -0.058 4.489 4.550 -0.004 0.000 0.291 3 Y C 2.160 178.065 175.900 0.010 0.000 1.137 3 Y CA 0.849 58.954 58.100 0.008 0.000 1.181 3 Y CB -0.070 38.395 38.460 0.008 0.000 0.989 3 Y HN 0.366 nan 8.280 nan 0.000 0.527 4 N N 0.046 118.839 118.700 0.154 0.000 2.188 4 N HA -0.132 4.605 4.740 -0.005 0.000 0.184 4 N C 1.868 177.411 175.510 0.055 0.000 1.018 4 N CA 0.850 53.954 53.050 0.091 0.000 0.858 4 N CB -0.553 37.978 38.487 0.074 0.000 0.989 4 N HN 0.288 nan 8.380 nan 0.000 0.426 5 L N 1.252 122.495 121.223 0.033 0.000 2.017 5 L HA -0.035 4.302 4.340 -0.005 0.000 0.208 5 L C 2.092 178.973 176.870 0.018 0.000 1.073 5 L CA 1.596 56.444 54.840 0.015 0.000 0.745 5 L CB -0.951 41.104 42.059 -0.007 0.000 0.894 5 L HN 0.118 nan 8.230 nan 0.000 0.432 6 A N -0.543 122.286 122.820 0.016 0.000 1.908 6 A HA -0.179 4.138 4.320 -0.005 0.000 0.218 6 A C 2.266 179.876 177.584 0.043 0.000 1.181 6 A CA 2.063 54.113 52.037 0.022 0.000 0.627 6 A CB -0.921 18.090 19.000 0.018 0.000 0.818 6 A HN 0.519 nan 8.150 nan 0.000 0.445 7 L N -0.658 120.601 121.223 0.060 0.000 2.056 7 L HA -0.186 4.152 4.340 -0.005 0.000 0.207 7 L C 2.186 179.087 176.870 0.052 0.000 1.078 7 L CA 1.432 56.309 54.840 0.061 0.000 0.749 7 L CB -0.684 41.416 42.059 0.068 0.000 0.901 7 L HN 0.281 nan 8.230 nan 0.000 0.433 8 D N 0.333 120.760 120.400 0.046 0.000 2.104 8 D HA -0.176 4.462 4.640 -0.005 0.000 0.194 8 D C 2.209 178.535 176.300 0.042 0.000 0.994 8 D CA 1.223 55.248 54.000 0.042 0.000 0.830 8 D CB -0.058 40.760 40.800 0.030 0.000 0.959 8 D HN 0.244 nan 8.370 nan 0.000 0.452 9 K N 0.521 120.941 120.400 0.034 0.000 2.063 9 K HA -0.090 4.227 4.320 -0.005 0.000 0.208 9 K C 2.145 178.767 176.600 0.037 0.000 1.048 9 K CA 1.242 57.547 56.287 0.031 0.000 0.928 9 K CB -0.126 32.387 32.500 0.021 0.000 0.713 9 K HN 0.036 nan 8.250 nan 0.000 0.442 10 A N 1.314 124.158 122.820 0.039 0.000 1.902 10 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 10 A C 2.122 179.731 177.584 0.042 0.000 1.181 10 A CA 1.359 53.421 52.037 0.041 0.000 0.623 10 A CB -0.545 18.481 19.000 0.043 0.000 0.818 10 A HN 0.184 nan 8.150 nan 0.000 0.443 11 I N -1.187 119.412 120.570 0.049 0.000 2.286 11 I HA -0.226 3.941 4.170 -0.005 0.000 0.245 11 I C 2.693 178.824 176.117 0.024 0.000 1.104 11 I CA 1.495 62.821 61.300 0.042 0.000 1.397 11 I CB -0.264 37.781 38.000 0.075 0.000 1.072 11 I HN 0.315 nan 8.210 nan 0.000 0.417 12 Q N 1.456 121.309 119.800 0.087 0.000 2.096 12 Q HA -0.249 4.088 4.340 -0.005 0.000 0.204 12 Q C 2.116 178.171 176.000 0.092 0.000 0.982 12 Q CA 1.749 57.630 55.803 0.130 0.000 0.850 12 Q CB -0.223 28.561 28.738 0.076 0.000 0.901 12 Q HN 0.282 nan 8.270 nan 0.000 0.422 13 K N -0.443 119.989 120.400 0.054 0.000 2.113 13 K HA -0.172 4.145 4.320 -0.005 0.000 0.208 13 K C 1.869 178.498 176.600 0.048 0.000 1.047 13 K CA 1.410 57.724 56.287 0.045 0.000 0.928 13 K CB -0.183 32.340 32.500 0.037 0.000 0.716 13 K HN 0.269 nan 8.250 nan 0.000 0.446 14 L N -0.094 121.145 121.223 0.027 0.000 2.017 14 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 14 L C 2.595 179.490 176.870 0.041 0.000 1.073 14 L CA 1.128 55.983 54.840 0.025 0.000 0.745 14 L CB -0.802 41.266 42.059 0.016 0.000 0.894 14 L HN 0.303 nan 8.230 nan 0.000 0.432 15 H N 0.107 119.229 119.070 0.086 0.000 2.321 15 H HA -0.151 4.402 4.556 -0.005 0.000 0.300 15 H C 1.914 177.259 175.328 0.027 0.000 1.087 15 H CA 1.631 57.694 56.048 0.026 0.000 1.319 15 H CB -0.283 29.435 29.762 -0.073 0.000 1.379 15 H HN 0.343 nan 8.280 nan 0.000 0.501 16 D N 0.761 121.248 120.400 0.146 0.000 2.182 16 D HA -0.113 4.524 4.640 -0.005 0.000 0.201 16 D C 1.688 178.023 176.300 0.059 0.000 0.986 16 D CA 0.949 54.995 54.000 0.077 0.000 0.847 16 D CB -0.210 40.621 40.800 0.053 0.000 0.942 16 D HN 0.557 nan 8.370 nan 0.000 0.467 17 E N -0.630 119.608 120.200 0.062 0.000 2.489 17 E HA 0.191 4.538 4.350 -0.005 0.000 0.193 17 E C 1.195 177.836 176.600 0.068 0.000 1.057 17 E CA 0.315 56.743 56.400 0.047 0.000 0.866 17 E CB 0.338 30.059 29.700 0.036 0.000 0.916 17 E HN 0.253 nan 8.360 nan 0.000 0.500 18 G N 2.752 111.610 108.800 0.096 0.000 2.155 18 G HA2 -0.373 3.585 3.960 -0.005 0.000 0.257 18 G HA3 -0.373 3.585 3.960 -0.005 0.000 0.257 18 G C 0.901 175.875 174.900 0.124 0.000 0.983 18 G CA 0.812 45.978 45.100 0.111 0.000 0.676 18 G HN 0.440 nan 8.290 nan 0.000 0.528 19 R N -0.992 119.583 120.500 0.125 0.000 2.468 19 R HA 0.371 4.708 4.340 -0.005 0.000 0.280 19 R C 0.685 177.039 176.300 0.091 0.000 0.963 19 R CA -0.566 55.604 56.100 0.117 0.000 1.083 19 R CB 0.176 30.560 30.300 0.141 0.000 1.200 19 R HN 0.369 nan 8.270 nan 0.000 0.541 20 Y N 2.572 122.852 120.300 -0.033 0.000 2.526 20 Y HA 0.121 4.668 4.550 -0.005 0.000 0.330 20 Y C -0.249 175.625 175.900 -0.045 0.000 1.156 20 Y CA -0.043 57.984 58.100 -0.121 0.000 1.419 20 Y CB 0.597 38.893 38.460 -0.272 0.000 1.250 20 Y HN 0.010 nan 8.280 nan 0.000 0.540 21 R N 4.043 124.197 120.500 -0.577 0.000 2.294 21 R HA 0.331 4.668 4.340 -0.005 0.000 0.319 21 R C -0.804 175.217 176.300 -0.465 0.000 0.984 21 R CA -0.643 55.251 56.100 -0.344 0.000 0.861 21 R CB 1.267 31.431 30.300 -0.226 0.000 1.104 21 R HN 0.618 nan 8.270 nan 0.000 0.451 22 T N 4.531 119.024 114.554 -0.103 0.000 2.743 22 T HA 0.333 4.680 4.350 -0.005 0.000 0.292 22 T C -0.358 174.419 174.700 0.128 0.000 0.972 22 T CA -0.388 61.698 62.100 -0.023 0.000 0.967 22 T CB 0.187 69.130 68.868 0.126 0.000 0.926 22 T HN 0.154 nan 8.240 nan 0.000 0.459 23 F N 3.048 123.017 119.950 0.032 0.000 2.418 23 F HA 0.396 4.920 4.527 -0.005 0.000 0.341 23 F C 0.631 176.463 175.800 0.053 0.000 1.120 23 F CA -1.840 56.181 58.000 0.035 0.000 1.232 23 F CB 0.266 39.278 39.000 0.020 0.000 1.175 23 F HN 0.269 nan 8.300 nan 0.000 0.569 24 I N 2.655 123.349 120.570 0.206 0.000 2.321 24 I HA 0.113 4.280 4.170 -0.005 0.000 0.291 24 I C 0.002 176.137 176.117 0.030 0.000 0.998 24 I CA -0.775 60.546 61.300 0.034 0.000 1.227 24 I CB 0.975 38.745 38.000 -0.383 0.000 1.368 24 I HN 0.430 nan 8.210 nan 0.000 0.466 25 D N 8.303 128.802 120.400 0.166 0.000 2.339 25 D HA 0.388 5.025 4.640 -0.005 0.000 0.241 25 D C -0.413 175.973 176.300 0.142 0.000 1.183 25 D CA -0.147 53.929 54.000 0.127 0.000 0.859 25 D CB 0.743 41.616 40.800 0.123 0.000 1.067 25 D HN 0.517 nan 8.370 nan 0.000 0.484 26 I N -0.305 120.289 120.570 0.040 0.000 3.002 26 I HA 0.610 4.777 4.170 -0.005 0.000 0.310 26 I C -0.948 175.185 176.117 0.026 0.000 1.087 26 I CA -0.902 60.419 61.300 0.034 0.000 1.017 26 I CB 2.430 40.394 38.000 -0.060 0.000 1.226 26 I HN 0.036 nan 8.210 nan 0.000 0.443 27 E N 3.207 123.430 120.200 0.038 0.000 2.279 27 E HA 0.393 4.740 4.350 -0.005 0.000 0.252 27 E C -1.262 175.365 176.600 0.045 0.000 0.894 27 E CA -0.736 55.685 56.400 0.036 0.000 0.785 27 E CB 1.713 31.438 29.700 0.041 0.000 1.237 27 E HN 0.466 nan 8.360 nan 0.000 0.418 28 R N 1.762 122.277 120.500 0.026 0.000 2.623 28 R HA 0.046 4.383 4.340 -0.005 0.000 0.271 28 R C 0.207 176.623 176.300 0.193 0.000 1.043 28 R CA 0.207 56.328 56.100 0.034 0.000 1.083 28 R CB 0.632 30.824 30.300 -0.181 0.000 0.974 28 R HN 0.504 nan 8.270 nan 0.000 0.436 29 E N 3.167 123.519 120.200 0.254 0.000 2.014 29 E HA -0.008 4.339 4.350 -0.005 0.000 0.275 29 E C -0.497 176.251 176.600 0.248 0.000 0.997 29 E CA -0.497 56.032 56.400 0.214 0.000 0.804 29 E CB 0.627 30.405 29.700 0.130 0.000 1.090 29 E HN 0.159 nan 8.360 nan 0.000 0.401 30 K N 2.781 123.268 120.400 0.146 0.000 2.472 30 K HA -0.023 4.295 4.320 -0.005 0.000 0.280 30 K C 0.640 177.110 176.600 -0.217 0.000 1.028 30 K CA 1.417 57.620 56.287 -0.140 0.000 1.045 30 K CB 0.501 32.961 32.500 -0.067 0.000 0.902 30 K HN 0.853 nan 8.250 nan 0.000 0.478 31 G N 2.609 111.155 108.800 -0.423 0.000 2.194 31 G HA2 -0.264 3.694 3.960 -0.005 0.000 0.236 31 G HA3 -0.264 3.694 3.960 -0.005 0.000 0.236 31 G C 0.330 175.123 174.900 -0.179 0.000 0.987 31 G CA 0.321 45.260 45.100 -0.269 0.000 0.635 31 G HN 0.862 nan 8.290 nan 0.000 0.520 32 A N -0.252 122.499 122.820 -0.115 0.000 2.568 32 A HA 0.707 5.024 4.320 -0.005 0.000 0.287 32 A C 0.287 177.946 177.584 0.126 0.000 0.967 32 A CA -0.401 51.637 52.037 0.002 0.000 1.004 32 A CB 0.210 19.227 19.000 0.029 0.000 1.233 32 A HN 0.440 nan 8.150 nan 0.000 0.513 33 F N 0.981 120.888 119.950 -0.072 0.000 2.595 33 F HA 0.219 4.743 4.527 -0.004 0.000 0.359 33 F C -1.226 174.464 175.800 -0.183 0.000 1.147 33 F CA -1.217 56.718 58.000 -0.108 0.000 1.341 33 F CB 0.300 39.241 39.000 -0.098 0.000 1.104 33 F HN 0.164 nan 8.300 nan 0.000 0.603 34 P HA 0.011 nan 4.420 nan 0.000 0.256 34 P C -0.074 177.173 177.300 -0.090 0.000 1.384 34 P CA 0.013 62.981 63.100 -0.218 0.000 0.879 34 P CB 0.129 31.443 31.700 -0.643 0.000 1.403 35 K N 1.048 121.461 120.400 0.021 0.000 2.350 35 K HA 0.474 4.791 4.320 -0.005 0.000 0.279 35 K C -0.312 176.333 176.600 0.075 0.000 1.027 35 K CA -0.157 56.166 56.287 0.059 0.000 0.969 35 K CB 0.362 32.907 32.500 0.075 0.000 0.954 35 K HN 0.040 nan 8.250 nan 0.000 0.474 36 A N 3.217 126.082 122.820 0.075 0.000 2.566 36 A HA 0.304 4.621 4.320 -0.005 0.000 0.292 36 A C -1.623 176.022 177.584 0.101 0.000 1.112 36 A CA -0.765 51.316 52.037 0.073 0.000 0.707 36 A CB 1.561 20.586 19.000 0.041 0.000 1.302 36 A HN 0.726 nan 8.150 nan 0.000 0.409 37 Q N 0.689 120.547 119.800 0.096 0.000 2.303 37 Q HA 0.392 4.729 4.340 -0.005 0.000 0.257 37 Q C -1.436 174.663 176.000 0.165 0.000 0.941 37 Q CA -0.443 55.427 55.803 0.111 0.000 0.931 37 Q CB 0.917 29.697 28.738 0.070 0.000 1.215 37 Q HN 0.699 nan 8.270 nan 0.000 0.437 38 W N 5.928 127.212 121.300 -0.026 0.000 2.331 38 W HA 0.330 4.987 4.660 -0.004 0.000 0.306 38 W C -1.094 175.404 176.519 -0.036 0.000 1.162 38 W CA -1.017 56.294 57.345 -0.057 0.000 1.232 38 W CB 0.745 30.165 29.460 -0.065 0.000 1.235 38 W HN 0.553 nan 8.180 nan 0.000 0.479 39 N N 7.070 125.739 118.700 -0.051 0.000 2.482 39 N HA 0.164 4.901 4.740 -0.005 0.000 0.242 39 N C 0.058 175.278 175.510 -0.483 0.000 1.100 39 N CA -0.140 52.779 53.050 -0.218 0.000 0.946 39 N CB 0.487 38.942 38.487 -0.054 0.000 1.227 39 N HN 0.351 nan 8.380 nan 0.000 0.508 40 R N 1.753 121.755 120.500 -0.830 0.000 2.679 40 R HA 0.120 4.457 4.340 -0.005 0.000 0.269 40 R C -1.167 174.923 176.300 -0.350 0.000 1.076 40 R CA -1.246 54.298 56.100 -0.927 0.000 1.160 40 R CB 0.312 30.015 30.300 -0.995 0.000 1.054 40 R HN 0.253 nan 8.270 nan 0.000 0.507 41 P HA -0.166 nan 4.420 nan 0.000 0.219 41 P C 0.398 177.651 177.300 -0.078 0.000 1.146 41 P CA 1.205 64.270 63.100 -0.059 0.000 0.808 41 P CB 0.055 31.768 31.700 0.023 0.000 0.779 42 D N -1.380 118.949 120.400 -0.120 0.000 2.363 42 D HA 0.021 4.658 4.640 -0.005 0.000 0.226 42 D C 1.451 177.690 176.300 -0.102 0.000 1.020 42 D CA 0.861 54.804 54.000 -0.096 0.000 0.892 42 D CB -0.896 39.847 40.800 -0.096 0.000 0.900 42 D HN 0.246 nan 8.370 nan 0.000 0.531 43 G N -0.921 107.802 108.800 -0.129 0.000 2.175 43 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.244 43 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.244 43 G C 0.642 175.462 174.900 -0.133 0.000 0.982 43 G CA 0.101 45.135 45.100 -0.110 0.000 0.641 43 G HN 0.795 nan 8.290 nan 0.000 0.527 44 G N -0.379 108.312 108.800 -0.182 0.000 2.599 44 G HA2 0.566 4.523 3.960 -0.005 0.000 0.264 44 G HA3 0.566 4.523 3.960 -0.005 0.000 0.264 44 G C -0.250 174.511 174.900 -0.233 0.000 1.200 44 G CA -0.254 44.734 45.100 -0.186 0.000 0.896 44 G HN 0.420 nan 8.290 nan 0.000 0.536 45 K N -0.088 120.211 120.400 -0.168 0.000 2.471 45 K HA 0.385 4.702 4.320 -0.005 0.000 0.252 45 K C -0.814 175.739 176.600 -0.077 0.000 0.938 45 K CA -0.491 55.717 56.287 -0.131 0.000 0.796 45 K CB 2.388 34.848 32.500 -0.066 0.000 1.161 45 K HN 0.588 nan 8.250 nan 0.000 0.425 46 Q N 2.622 122.407 119.800 -0.026 0.000 2.305 46 Q HA 0.209 4.546 4.340 -0.005 0.000 0.271 46 Q C -1.364 174.737 176.000 0.168 0.000 1.046 46 Q CA -0.781 55.072 55.803 0.084 0.000 0.798 46 Q CB 1.536 30.357 28.738 0.138 0.000 1.286 46 Q HN 0.436 nan 8.270 nan 0.000 0.435 47 D N 4.071 124.552 120.400 0.136 0.000 2.390 47 D HA 0.317 4.954 4.640 -0.005 0.000 0.249 47 D C -0.024 176.385 176.300 0.182 0.000 1.144 47 D CA 0.474 54.559 54.000 0.141 0.000 0.880 47 D CB 0.567 41.430 40.800 0.106 0.000 1.182 47 D HN 0.567 nan 8.370 nan 0.000 0.451 48 I N -2.305 118.372 120.570 0.178 0.000 3.174 48 I HA 0.514 4.681 4.170 -0.005 0.000 0.313 48 I C -0.553 175.665 176.117 0.168 0.000 1.155 48 I CA -0.842 60.573 61.300 0.191 0.000 0.977 48 I CB 2.412 40.520 38.000 0.179 0.000 1.248 48 I HN -0.068 nan 8.210 nan 0.000 0.453 49 T N 2.776 117.458 114.554 0.214 0.000 2.758 49 T HA 0.452 4.799 4.350 -0.005 0.000 0.285 49 T C -0.260 174.563 174.700 0.206 0.000 0.981 49 T CA -0.382 61.821 62.100 0.172 0.000 0.965 49 T CB 1.346 70.360 68.868 0.243 0.000 0.927 49 T HN 0.400 nan 8.240 nan 0.000 0.448 50 V N 4.268 124.238 119.914 0.093 0.000 2.470 50 V HA 0.149 4.266 4.120 -0.005 0.000 0.276 50 V C -0.014 176.100 176.094 0.034 0.000 1.040 50 V CA 0.080 62.459 62.300 0.133 0.000 1.008 50 V CB 0.618 32.473 31.823 0.054 0.000 0.990 50 V HN 1.027 nan 8.190 nan 0.000 0.477 51 W N 2.725 124.057 121.300 0.053 0.000 2.714 51 W HA 0.259 4.917 4.660 -0.005 0.000 0.353 51 W C 1.385 177.823 176.519 -0.136 0.000 0.999 51 W CA -0.252 57.100 57.345 0.012 0.000 1.629 51 W CB 0.764 30.302 29.460 0.131 0.000 1.106 51 W HN 0.810 nan 8.180 nan 0.000 0.545 52 C N -2.270 116.981 119.300 -0.082 0.000 3.657 52 C HA 0.672 5.129 4.460 -0.005 0.000 0.291 52 C C 1.285 176.182 174.990 -0.156 0.000 1.572 52 C CA -0.145 58.759 59.018 -0.191 0.000 1.818 52 C CB -1.095 26.387 27.740 -0.430 0.000 2.903 52 C HN 0.062 nan 8.230 nan 0.000 0.632 53 G N 0.986 109.713 108.800 -0.121 0.000 2.599 53 G HA2 0.346 4.303 3.960 -0.005 0.000 0.264 53 G HA3 0.346 4.303 3.960 -0.005 0.000 0.264 53 G C 0.403 175.141 174.900 -0.269 0.000 1.200 53 G CA -0.216 44.792 45.100 -0.153 0.000 0.896 53 G HN 0.370 nan 8.290 nan 0.000 0.536 54 N N -0.718 117.760 118.700 -0.371 0.000 2.205 54 N HA 0.016 4.753 4.740 -0.005 0.000 0.201 54 N C 0.003 175.056 175.510 -0.763 0.000 1.128 54 N CA -0.039 52.539 53.050 -0.788 0.000 0.867 54 N CB 0.771 39.004 38.487 -0.424 0.000 0.996 54 N HN 0.525 nan 8.380 nan 0.000 0.503 55 D N 0.157 120.338 120.400 -0.365 0.000 2.688 55 D HA 0.014 4.651 4.640 -0.005 0.000 0.228 55 D C 0.691 176.963 176.300 -0.046 0.000 1.116 55 D CA -0.320 53.592 54.000 -0.146 0.000 1.023 55 D CB -0.281 40.477 40.800 -0.070 0.000 1.100 55 D HN 0.054 nan 8.370 nan 0.000 0.487 56 Y N 0.746 121.072 120.300 0.044 0.000 2.256 56 Y HA -0.097 4.450 4.550 -0.005 0.000 0.288 56 Y C 1.781 177.707 175.900 0.044 0.000 1.155 56 Y CA 0.973 59.099 58.100 0.043 0.000 1.203 56 Y CB -0.087 38.349 38.460 -0.039 0.000 0.980 56 Y HN 0.355 nan 8.280 nan 0.000 0.530 57 L N -1.471 119.874 121.223 0.202 0.000 2.728 57 L HA 0.328 4.665 4.340 -0.005 0.000 0.238 57 L C 1.438 178.411 176.870 0.172 0.000 1.143 57 L CA 0.398 55.328 54.840 0.151 0.000 0.937 57 L CB -0.059 42.063 42.059 0.105 0.000 1.225 57 L HN 0.320 nan 8.230 nan 0.000 0.507 58 G N 0.356 109.275 108.800 0.197 0.000 2.179 58 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.257 58 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.257 58 G C 0.888 175.931 174.900 0.239 0.000 1.010 58 G CA 0.354 45.617 45.100 0.272 0.000 0.736 58 G HN 0.163 nan 8.290 nan 0.000 0.513 59 M N 0.201 119.925 119.600 0.206 0.000 2.460 59 M HA 0.040 4.517 4.480 -0.005 0.000 0.263 59 M C 2.557 178.961 176.300 0.174 0.000 1.071 59 M CA 1.431 56.836 55.300 0.175 0.000 1.096 59 M CB -1.231 31.462 32.600 0.154 0.000 1.408 59 M HN 0.394 nan 8.290 nan 0.000 0.463 60 G N 1.054 110.004 108.800 0.249 0.000 2.470 60 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.220 60 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.220 60 G C 1.297 176.294 174.900 0.161 0.000 1.121 60 G CA 0.686 45.947 45.100 0.269 0.000 0.766 60 G HN 0.721 nan 8.290 nan 0.000 0.553 61 Q N -0.898 118.875 119.800 -0.044 0.000 2.219 61 Q HA 0.225 4.562 4.340 -0.005 0.000 0.209 61 Q C 0.216 176.087 176.000 -0.214 0.000 0.854 61 Q CA -0.573 55.011 55.803 -0.365 0.000 0.960 61 Q CB -0.126 27.974 28.738 -1.064 0.000 1.116 61 Q HN 0.530 nan 8.270 nan 0.000 0.500 62 H N 2.284 121.257 119.070 -0.163 0.000 2.886 62 H HA 0.072 4.625 4.556 -0.005 0.000 0.329 62 H C -1.586 173.640 175.328 -0.169 0.000 1.044 62 H CA -1.196 54.735 56.048 -0.195 0.000 1.456 62 H CB 1.289 30.904 29.762 -0.246 0.000 1.464 62 H HN 0.009 nan 8.280 nan 0.000 0.573 63 P HA -0.204 nan 4.420 nan 0.000 0.218 63 P C 1.509 178.838 177.300 0.049 0.000 1.149 63 P CA 1.396 64.450 63.100 -0.076 0.000 0.817 63 P CB -0.012 31.598 31.700 -0.150 0.000 0.785 64 V N -2.907 117.117 119.914 0.183 0.000 2.427 64 V HA -0.161 3.956 4.120 -0.005 0.000 0.248 64 V C 2.090 178.200 176.094 0.026 0.000 1.051 64 V CA 1.647 63.989 62.300 0.070 0.000 1.048 64 V CB -1.649 30.169 31.823 -0.007 0.000 0.666 64 V HN -0.063 nan 8.190 nan 0.000 0.456 65 V N 0.566 120.490 119.914 0.017 0.000 2.237 65 V HA -0.208 3.909 4.120 -0.005 0.000 0.245 65 V C 2.700 178.795 176.094 0.001 0.000 1.046 65 V CA 2.564 64.865 62.300 0.003 0.000 1.007 65 V CB -0.665 31.166 31.823 0.014 0.000 0.638 65 V HN 0.492 nan 8.190 nan 0.000 0.445 66 L N 0.038 121.266 121.223 0.007 0.000 2.046 66 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 66 L C 2.751 179.652 176.870 0.051 0.000 1.077 66 L CA 1.564 56.392 54.840 -0.020 0.000 0.747 66 L CB -0.857 41.212 42.059 0.016 0.000 0.896 66 L HN 0.373 nan 8.230 nan 0.000 0.432 67 A N 0.184 123.065 122.820 0.102 0.000 1.883 67 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 67 A C 2.550 180.190 177.584 0.092 0.000 1.186 67 A CA 1.967 54.079 52.037 0.126 0.000 0.624 67 A CB -0.823 18.220 19.000 0.071 0.000 0.822 67 A HN 0.414 nan 8.150 nan 0.000 0.444 68 A N -0.619 122.232 122.820 0.050 0.000 1.940 68 A HA -0.155 4.162 4.320 -0.005 0.000 0.219 68 A C 2.280 179.872 177.584 0.012 0.000 1.176 68 A CA 1.940 54.003 52.037 0.043 0.000 0.631 68 A CB -0.560 18.461 19.000 0.036 0.000 0.814 68 A HN 0.569 nan 8.150 nan 0.000 0.446 69 M N -1.683 117.891 119.600 -0.043 0.000 2.099 69 M HA -0.108 4.369 4.480 -0.005 0.000 0.262 69 M C 2.216 178.443 176.300 -0.122 0.000 1.067 69 M CA 1.317 56.544 55.300 -0.122 0.000 1.124 69 M CB -0.703 31.784 32.600 -0.188 0.000 1.353 69 M HN 0.456 nan 8.290 nan 0.000 0.410 70 H N 0.450 119.505 119.070 -0.026 0.000 2.352 70 H HA -0.127 4.426 4.556 -0.005 0.000 0.299 70 H C 1.960 177.275 175.328 -0.021 0.000 1.097 70 H CA 1.693 57.726 56.048 -0.025 0.000 1.311 70 H CB -0.377 29.375 29.762 -0.018 0.000 1.377 70 H HN 0.489 nan 8.280 nan 0.000 0.504 71 E N 0.278 120.551 120.200 0.122 0.000 2.051 71 E HA -0.121 4.226 4.350 -0.005 0.000 0.192 71 E C 2.455 179.081 176.600 0.044 0.000 0.991 71 E CA 0.993 57.439 56.400 0.078 0.000 0.799 71 E CB -0.025 29.725 29.700 0.084 0.000 0.748 71 E HN 0.409 nan 8.360 nan 0.000 0.449 72 A N 0.877 123.691 122.820 -0.010 0.000 1.902 72 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 72 A C 2.177 179.675 177.584 -0.142 0.000 1.181 72 A CA 1.060 53.007 52.037 -0.151 0.000 0.623 72 A CB -0.655 18.137 19.000 -0.348 0.000 0.818 72 A HN 0.148 nan 8.150 nan 0.000 0.443 73 L N -0.811 120.357 121.223 -0.091 0.000 2.042 73 L HA -0.184 4.154 4.340 -0.005 0.000 0.210 73 L C 2.719 179.575 176.870 -0.023 0.000 1.076 73 L CA 1.509 56.312 54.840 -0.061 0.000 0.749 73 L CB -0.453 41.585 42.059 -0.034 0.000 0.893 73 L HN 0.331 nan 8.230 nan 0.000 0.432 74 E N 0.227 120.430 120.200 0.006 0.000 2.107 74 E HA -0.139 4.208 4.350 -0.005 0.000 0.191 74 E C 2.112 178.723 176.600 0.019 0.000 0.982 74 E CA 1.344 57.755 56.400 0.018 0.000 0.809 74 E CB 0.042 29.760 29.700 0.030 0.000 0.756 74 E HN 0.414 nan 8.360 nan 0.000 0.459 75 A N 0.128 122.963 122.820 0.026 0.000 1.855 75 A HA -0.066 4.251 4.320 -0.005 0.000 0.213 75 A C 2.160 179.769 177.584 0.043 0.000 1.195 75 A CA 1.961 54.031 52.037 0.055 0.000 0.610 75 A CB -0.165 18.907 19.000 0.120 0.000 0.837 75 A HN 0.211 nan 8.150 nan 0.000 0.444 76 V N -4.950 114.966 119.914 0.002 0.000 3.502 76 V HA 0.600 4.718 4.120 -0.005 0.000 0.288 76 V C 0.922 177.001 176.094 -0.025 0.000 1.461 76 V CA 0.539 62.839 62.300 -0.000 0.000 1.029 76 V CB -0.733 31.096 31.823 0.009 0.000 0.843 76 V HN 1.804 nan 8.190 nan 0.000 0.438 77 G N 0.418 109.194 108.800 -0.041 0.000 2.582 77 G HA2 0.192 4.149 3.960 -0.005 0.000 0.222 77 G HA3 0.192 4.149 3.960 -0.005 0.000 0.222 77 G C 0.699 175.566 174.900 -0.055 0.000 1.311 77 G CA -0.132 44.947 45.100 -0.036 0.000 0.915 77 G HN 1.331 nan 8.290 nan 0.000 0.528 78 A N -0.805 121.991 122.820 -0.040 0.000 1.930 78 A HA 0.565 4.882 4.320 -0.005 0.000 0.217 78 A C 1.728 179.285 177.584 -0.046 0.000 1.175 78 A CA 2.566 54.575 52.037 -0.045 0.000 0.627 78 A CB -0.529 18.452 19.000 -0.032 0.000 0.815 78 A HN 2.482 nan 8.150 nan 0.000 0.443 79 G N -2.550 106.231 108.800 -0.031 0.000 2.866 79 G HA2 0.416 4.373 3.960 -0.005 0.000 0.289 79 G HA3 0.416 4.373 3.960 -0.005 0.000 0.289 79 G C 0.669 175.571 174.900 0.003 0.000 1.396 79 G CA 0.682 45.773 45.100 -0.014 0.000 0.848 79 G HN 0.505 nan 8.290 nan 0.000 0.515 80 S N -1.866 113.854 115.700 0.033 0.000 2.446 80 S HA 0.302 4.769 4.470 -0.005 0.000 0.225 80 S C 1.963 176.572 174.600 0.016 0.000 1.016 80 S CA 1.331 59.561 58.200 0.051 0.000 0.943 80 S CB -0.107 63.143 63.200 0.084 0.000 0.786 80 S HN 2.601 nan 8.310 nan 0.000 0.508 81 G N 0.088 108.890 108.800 0.004 0.000 2.162 81 G HA2 0.128 4.085 3.960 -0.005 0.000 0.260 81 G HA3 0.128 4.085 3.960 -0.005 0.000 0.260 81 G C 0.455 175.346 174.900 -0.017 0.000 0.976 81 G CA -0.006 45.091 45.100 -0.005 0.000 0.655 81 G HN 1.556 nan 8.290 nan 0.000 0.533 82 G N -1.962 106.820 108.800 -0.031 0.000 2.495 82 G HA2 0.791 4.748 3.960 -0.005 0.000 0.294 82 G HA3 0.791 4.748 3.960 -0.005 0.000 0.294 82 G C -0.118 174.726 174.900 -0.094 0.000 1.397 82 G CA 0.669 45.737 45.100 -0.053 0.000 0.790 82 G HN 1.513 nan 8.290 nan 0.000 0.486 83 T N -1.301 113.184 114.554 -0.116 0.000 2.788 83 T HA 0.325 4.673 4.350 -0.005 0.000 0.287 83 T C 1.424 175.987 174.700 -0.228 0.000 1.007 83 T CA -0.272 61.714 62.100 -0.191 0.000 1.005 83 T CB 1.195 69.943 68.868 -0.200 0.000 1.012 83 T HN 0.413 nan 8.240 nan 0.000 0.530 84 R N 0.904 121.208 120.500 -0.327 0.000 2.105 84 R HA -0.104 4.234 4.340 -0.005 0.000 0.239 84 R C 2.181 178.385 176.300 -0.160 0.000 1.135 84 R CA 1.632 57.569 56.100 -0.271 0.000 0.967 84 R CB -1.369 28.763 30.300 -0.280 0.000 0.861 84 R HN 0.781 nan 8.270 nan 0.000 0.442 85 N N 0.636 119.239 118.700 -0.162 0.000 2.171 85 N HA -0.043 4.694 4.740 -0.005 0.000 0.184 85 N C 0.273 175.728 175.510 -0.093 0.000 1.021 85 N CA 0.818 53.801 53.050 -0.112 0.000 0.854 85 N CB 0.232 38.638 38.487 -0.136 0.000 0.994 85 N HN 0.085 nan 8.380 nan 0.000 0.426 86 I N 0.998 121.508 120.570 -0.101 0.000 2.479 86 I HA 0.127 4.294 4.170 -0.005 0.000 0.279 86 I C 0.276 176.355 176.117 -0.063 0.000 1.102 86 I CA -0.207 61.051 61.300 -0.069 0.000 1.196 86 I CB 0.427 38.393 38.000 -0.057 0.000 1.427 86 I HN 0.274 nan 8.210 nan 0.000 0.503 87 S N 2.160 117.827 115.700 -0.055 0.000 2.929 87 S HA -0.193 4.274 4.470 -0.005 0.000 0.271 87 S C 1.177 175.746 174.600 -0.051 0.000 1.295 87 S CA 0.869 59.045 58.200 -0.040 0.000 1.277 87 S CB -1.986 61.199 63.200 -0.025 0.000 1.557 87 S HN 0.792 nan 8.310 nan 0.000 0.666 88 G N 0.325 109.067 108.800 -0.097 0.000 3.088 88 G HA2 0.411 4.368 3.960 -0.005 0.000 0.217 88 G HA3 0.411 4.368 3.960 -0.005 0.000 0.217 88 G C 0.142 174.873 174.900 -0.281 0.000 1.159 88 G CA 0.534 45.546 45.100 -0.147 0.000 0.760 88 G HN 0.623 nan 8.290 nan 0.000 0.550 89 T N 1.741 116.180 114.554 -0.192 0.000 2.728 89 T HA 0.486 4.833 4.350 -0.005 0.000 0.296 89 T C 0.353 175.044 174.700 -0.015 0.000 0.940 89 T CA -0.031 61.962 62.100 -0.177 0.000 1.013 89 T CB 1.174 69.991 68.868 -0.086 0.000 0.912 89 T HN 0.306 nan 8.240 nan 0.000 0.484 90 T N -0.187 114.452 114.554 0.141 0.000 2.916 90 T HA 0.691 5.039 4.350 -0.005 0.000 0.292 90 T C 1.599 176.444 174.700 0.242 0.000 1.064 90 T CA -0.445 61.814 62.100 0.266 0.000 1.011 90 T CB 1.469 70.603 68.868 0.444 0.000 1.152 90 T HN 0.318 nan 8.240 nan 0.000 0.510 91 A N 0.191 123.074 122.820 0.105 0.000 1.986 91 A HA -0.030 4.287 4.320 -0.005 0.000 0.220 91 A C 1.870 179.395 177.584 -0.099 0.000 1.171 91 A CA 1.538 53.540 52.037 -0.058 0.000 0.640 91 A CB -1.477 17.401 19.000 -0.204 0.000 0.811 91 A HN 0.899 nan 8.150 nan 0.000 0.451 92 Y N -0.687 119.628 120.300 0.025 0.000 2.224 92 Y HA -0.217 4.330 4.550 -0.005 0.000 0.289 92 Y C 2.514 178.348 175.900 -0.111 0.000 1.146 92 Y CA 1.926 59.983 58.100 -0.071 0.000 1.182 92 Y CB -0.634 37.740 38.460 -0.142 0.000 0.983 92 Y HN 0.512 nan 8.280 nan 0.000 0.524 93 H N -0.948 118.213 119.070 0.152 0.000 2.363 93 H HA -0.022 4.531 4.556 -0.005 0.000 0.301 93 H C 2.209 177.564 175.328 0.045 0.000 1.074 93 H CA 1.348 57.449 56.048 0.089 0.000 1.354 93 H CB -0.086 29.723 29.762 0.078 0.000 1.397 93 H HN 0.115 nan 8.280 nan 0.000 0.516 94 R N 0.573 121.163 120.500 0.152 0.000 2.081 94 R HA -0.050 4.287 4.340 -0.005 0.000 0.235 94 R C 2.298 178.602 176.300 0.008 0.000 1.131 94 R CA 1.151 57.288 56.100 0.060 0.000 0.960 94 R CB -0.129 30.192 30.300 0.034 0.000 0.856 94 R HN 0.333 nan 8.270 nan 0.000 0.436 95 R N 0.491 120.979 120.500 -0.020 0.000 2.081 95 R HA -0.133 4.204 4.340 -0.005 0.000 0.235 95 R C 2.357 178.627 176.300 -0.050 0.000 1.131 95 R CA 1.109 57.178 56.100 -0.051 0.000 0.960 95 R CB -0.466 29.781 30.300 -0.089 0.000 0.856 95 R HN 0.113 nan 8.270 nan 0.000 0.436 96 L N 1.628 122.832 121.223 -0.032 0.000 1.994 96 L HA -0.156 4.182 4.340 -0.005 0.000 0.208 96 L C 1.748 178.570 176.870 -0.079 0.000 1.071 96 L CA 1.857 56.663 54.840 -0.057 0.000 0.745 96 L CB -0.404 41.634 42.059 -0.034 0.000 0.892 96 L HN 0.096 nan 8.230 nan 0.000 0.431 97 E N -0.254 119.929 120.200 -0.029 0.000 2.085 97 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 97 E C 2.166 178.725 176.600 -0.068 0.000 0.994 97 E CA 1.268 57.647 56.400 -0.035 0.000 0.801 97 E CB -0.367 29.346 29.700 0.021 0.000 0.743 97 E HN 0.690 nan 8.360 nan 0.000 0.453 98 A N 1.351 124.137 122.820 -0.057 0.000 1.902 98 A HA -0.212 4.106 4.320 -0.005 0.000 0.217 98 A C 2.041 179.566 177.584 -0.100 0.000 1.181 98 A CA 1.196 53.194 52.037 -0.065 0.000 0.623 98 A CB -0.265 18.704 19.000 -0.051 0.000 0.818 98 A HN 0.081 nan 8.150 nan 0.000 0.443 99 E N -0.282 119.844 120.200 -0.124 0.000 2.150 99 E HA -0.117 4.230 4.350 -0.005 0.000 0.193 99 E C 1.937 178.393 176.600 -0.240 0.000 0.985 99 E CA 0.928 57.229 56.400 -0.164 0.000 0.814 99 E CB -0.221 29.380 29.700 -0.165 0.000 0.752 99 E HN 0.733 nan 8.360 nan 0.000 0.466 100 I N 0.751 121.148 120.570 -0.288 0.000 2.233 100 I HA -0.221 3.946 4.170 -0.005 0.000 0.243 100 I C 2.540 178.474 176.117 -0.305 0.000 1.093 100 I CA 0.962 62.001 61.300 -0.435 0.000 1.380 100 I CB -0.316 37.312 38.000 -0.619 0.000 1.067 100 I HN -0.016 nan 8.210 nan 0.000 0.413 101 A N 0.980 123.699 122.820 -0.168 0.000 1.883 101 A HA -0.179 4.138 4.320 -0.005 0.000 0.217 101 A C 2.436 179.973 177.584 -0.079 0.000 1.186 101 A CA 2.103 54.099 52.037 -0.069 0.000 0.624 101 A CB -1.565 17.414 19.000 -0.034 0.000 0.822 101 A HN 0.472 nan 8.150 nan 0.000 0.444 102 G N -0.365 108.370 108.800 -0.109 0.000 2.418 102 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.217 102 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.217 102 G C 1.489 176.304 174.900 -0.143 0.000 1.158 102 G CA 1.202 46.240 45.100 -0.102 0.000 0.771 102 G HN 0.476 nan 8.290 nan 0.000 0.545 103 L N 0.320 121.401 121.223 -0.237 0.000 1.989 103 L HA -0.079 4.258 4.340 -0.005 0.000 0.211 103 L C 2.389 179.034 176.870 -0.375 0.000 1.071 103 L CA 2.085 56.722 54.840 -0.340 0.000 0.749 103 L CB -0.712 41.030 42.059 -0.527 0.000 0.890 103 L HN 0.428 nan 8.230 nan 0.000 0.431 104 H N -0.914 118.018 119.070 -0.231 0.000 2.533 104 H HA 0.152 4.705 4.556 -0.004 0.000 0.271 104 H C 0.189 175.438 175.328 -0.131 0.000 1.000 104 H CA 0.075 55.920 56.048 -0.338 0.000 1.149 104 H CB 0.024 29.440 29.762 -0.577 0.000 1.375 104 H HN 0.407 nan 8.280 nan 0.000 0.582 105 Q N 0.614 120.420 119.800 0.010 0.000 2.453 105 Q HA -0.192 4.145 4.340 -0.005 0.000 0.294 105 Q C -0.554 175.498 176.000 0.087 0.000 1.295 105 Q CA 0.500 56.328 55.803 0.043 0.000 0.853 105 Q CB -0.543 28.228 28.738 0.056 0.000 1.193 105 Q HN 0.310 nan 8.270 nan 0.000 0.461 106 K N -0.226 120.226 120.400 0.086 0.000 2.221 106 K HA 0.278 4.596 4.320 -0.005 0.000 0.243 106 K C 0.817 177.456 176.600 0.064 0.000 0.968 106 K CA -0.535 55.816 56.287 0.107 0.000 0.846 106 K CB 0.879 33.473 32.500 0.158 0.000 1.141 106 K HN 0.105 nan 8.250 nan 0.000 0.434 107 E N 0.479 120.717 120.200 0.063 0.000 2.110 107 E HA -0.089 4.258 4.350 -0.005 0.000 0.193 107 E C 0.158 176.777 176.600 0.032 0.000 0.988 107 E CA 0.946 57.371 56.400 0.041 0.000 0.804 107 E CB 0.242 29.968 29.700 0.043 0.000 0.745 107 E HN 0.558 nan 8.360 nan 0.000 0.458 108 A N -0.192 122.655 122.820 0.044 0.000 2.593 108 A HA 0.802 5.119 4.320 -0.005 0.000 0.290 108 A C -1.577 176.038 177.584 0.052 0.000 1.126 108 A CA -0.158 51.900 52.037 0.034 0.000 0.695 108 A CB 1.843 20.861 19.000 0.029 0.000 1.290 108 A HN 0.091 nan 8.150 nan 0.000 0.414 109 A N -0.567 122.277 122.820 0.039 0.000 2.606 109 A HA 0.790 5.107 4.320 -0.005 0.000 0.293 109 A C -2.083 175.543 177.584 0.071 0.000 1.082 109 A CA -0.378 51.700 52.037 0.068 0.000 0.685 109 A CB 1.512 20.510 19.000 -0.004 0.000 1.284 109 A HN 1.931 nan 8.150 nan 0.000 0.408 110 L N 1.354 122.667 121.223 0.150 0.000 2.439 110 L HA 0.654 4.991 4.340 -0.005 0.000 0.270 110 L C -0.753 176.287 176.870 0.284 0.000 0.972 110 L CA -0.522 54.387 54.840 0.115 0.000 0.836 110 L CB 1.803 43.859 42.059 -0.004 0.000 1.255 110 L HN 0.977 nan 8.230 nan 0.000 0.404 111 V N 5.289 125.340 119.914 0.230 0.000 2.567 111 V HA 0.623 4.741 4.120 -0.005 0.000 0.289 111 V C -0.835 175.403 176.094 0.241 0.000 1.049 111 V CA 0.090 62.584 62.300 0.324 0.000 0.969 111 V CB 1.168 33.147 31.823 0.260 0.000 0.995 111 V HN 0.625 nan 8.190 nan 0.000 0.471 112 F N 2.788 122.890 119.950 0.253 0.000 2.654 112 F HA 0.494 5.018 4.527 -0.004 0.000 0.334 112 F C 1.582 177.458 175.800 0.126 0.000 1.078 112 F CA -0.388 57.736 58.000 0.207 0.000 0.986 112 F CB 1.792 40.907 39.000 0.193 0.000 1.362 112 F HN 0.448 nan 8.300 nan 0.000 0.498 113 S N -0.257 115.635 115.700 0.320 0.000 2.419 113 S HA -0.054 4.413 4.470 -0.005 0.000 0.235 113 S C 0.289 174.892 174.600 0.006 0.000 1.019 113 S CA 1.283 59.601 58.200 0.197 0.000 0.982 113 S CB -0.378 62.947 63.200 0.207 0.000 0.789 113 S HN 0.625 nan 8.310 nan 0.000 0.490 114 S N -1.514 114.208 115.700 0.037 0.000 2.588 114 S HA 0.743 5.210 4.470 -0.005 0.000 0.269 114 S C 0.369 174.951 174.600 -0.031 0.000 1.157 114 S CA -0.372 57.755 58.200 -0.121 0.000 0.824 114 S CB 1.340 64.471 63.200 -0.117 0.000 1.126 114 S HN 0.081 nan 8.310 nan 0.000 0.464 115 A N 0.406 123.168 122.820 -0.096 0.000 2.015 115 A HA 0.054 4.371 4.320 -0.005 0.000 0.219 115 A C 1.708 179.234 177.584 -0.097 0.000 1.163 115 A CA 1.532 53.484 52.037 -0.142 0.000 0.646 115 A CB -1.223 17.653 19.000 -0.207 0.000 0.806 115 A HN 1.035 nan 8.150 nan 0.000 0.448 116 Y N 1.394 121.631 120.300 -0.104 0.000 2.097 116 Y HA -0.284 4.263 4.550 -0.005 0.000 0.282 116 Y C 2.076 177.938 175.900 -0.063 0.000 1.152 116 Y CA 2.295 60.382 58.100 -0.021 0.000 1.136 116 Y CB -0.669 37.807 38.460 0.027 0.000 0.975 116 Y HN 0.474 nan 8.280 nan 0.000 0.498 117 N N -0.147 118.678 118.700 0.209 0.000 2.120 117 N HA -0.189 4.548 4.740 -0.005 0.000 0.188 117 N C 2.010 177.327 175.510 -0.322 0.000 1.024 117 N CA 1.018 54.124 53.050 0.093 0.000 0.852 117 N CB -0.373 38.240 38.487 0.210 0.000 1.003 117 N HN 0.471 nan 8.380 nan 0.000 0.424 118 A N 1.573 124.039 122.820 -0.591 0.000 1.883 118 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 118 A C 1.990 179.241 177.584 -0.556 0.000 1.186 118 A CA 1.499 52.857 52.037 -1.132 0.000 0.624 118 A CB -0.520 18.091 19.000 -0.647 0.000 0.822 118 A HN 0.229 nan 8.150 nan 0.000 0.444 119 N N 0.035 118.559 118.700 -0.294 0.000 2.084 119 N HA -0.143 4.594 4.740 -0.005 0.000 0.190 119 N C 1.559 176.945 175.510 -0.207 0.000 1.030 119 N CA 1.533 54.488 53.050 -0.157 0.000 0.849 119 N CB -0.491 37.901 38.487 -0.159 0.000 1.012 119 N HN 0.534 nan 8.380 nan 0.000 0.423 120 D N 0.693 120.950 120.400 -0.238 0.000 2.097 120 D HA -0.038 4.600 4.640 -0.005 0.000 0.195 120 D C 1.671 177.928 176.300 -0.072 0.000 0.989 120 D CA 1.249 55.153 54.000 -0.160 0.000 0.827 120 D CB -0.075 40.669 40.800 -0.093 0.000 0.966 120 D HN 0.203 nan 8.370 nan 0.000 0.456 121 A N -0.439 122.348 122.820 -0.055 0.000 1.898 121 A HA -0.102 4.215 4.320 -0.005 0.000 0.216 121 A C 2.417 180.039 177.584 0.064 0.000 1.181 121 A CA 2.153 54.230 52.037 0.067 0.000 0.620 121 A CB -0.832 18.305 19.000 0.228 0.000 0.819 121 A HN 0.312 nan 8.150 nan 0.000 0.442 122 T N 0.405 114.951 114.554 -0.012 0.000 2.732 122 T HA -0.026 4.321 4.350 -0.005 0.000 0.261 122 T C 1.859 176.563 174.700 0.006 0.000 1.040 122 T CA 1.385 63.524 62.100 0.065 0.000 1.145 122 T CB -0.383 68.561 68.868 0.127 0.000 0.866 122 T HN 0.327 nan 8.240 nan 0.000 0.427 123 L N 1.613 122.769 121.223 -0.111 0.000 2.046 123 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 123 L C 2.940 179.758 176.870 -0.087 0.000 1.077 123 L CA 1.559 56.285 54.840 -0.190 0.000 0.747 123 L CB -0.719 41.149 42.059 -0.319 0.000 0.896 123 L HN 0.385 nan 8.230 nan 0.000 0.432 124 S N -1.884 113.784 115.700 -0.053 0.000 2.383 124 S HA -0.154 4.313 4.470 -0.005 0.000 0.227 124 S C 1.903 176.505 174.600 0.004 0.000 1.026 124 S CA 1.519 59.708 58.200 -0.017 0.000 0.981 124 S CB -0.718 62.484 63.200 0.004 0.000 0.818 124 S HN 0.350 nan 8.310 nan 0.000 0.472 125 T N 2.583 117.151 114.554 0.023 0.000 2.904 125 T HA 0.173 4.520 4.350 -0.005 0.000 0.267 125 T C 1.530 176.196 174.700 -0.057 0.000 1.059 125 T CA 0.752 62.864 62.100 0.020 0.000 1.137 125 T CB -0.420 68.495 68.868 0.078 0.000 0.879 125 T HN 0.154 nan 8.240 nan 0.000 0.467 126 L N 1.348 122.552 121.223 -0.031 0.000 2.127 126 L HA -0.014 4.323 4.340 -0.005 0.000 0.211 126 L C 2.463 179.325 176.870 -0.013 0.000 1.089 126 L CA 1.515 56.337 54.840 -0.030 0.000 0.757 126 L CB -0.697 41.438 42.059 0.126 0.000 0.899 126 L HN 0.184 nan 8.230 nan 0.000 0.434 127 R N -1.507 118.992 120.500 -0.001 0.000 2.115 127 R HA -0.072 4.266 4.340 -0.005 0.000 0.230 127 R C 2.147 178.428 176.300 -0.032 0.000 1.111 127 R CA 1.028 57.134 56.100 0.011 0.000 0.976 127 R CB -0.316 29.984 30.300 0.000 0.000 0.870 127 R HN 0.240 nan 8.270 nan 0.000 0.445 128 V N 1.379 121.244 119.914 -0.081 0.000 2.323 128 V HA -0.184 3.933 4.120 -0.005 0.000 0.244 128 V C 2.264 178.209 176.094 -0.248 0.000 1.041 128 V CA 1.494 63.722 62.300 -0.121 0.000 1.025 128 V CB -0.343 31.426 31.823 -0.090 0.000 0.656 128 V HN 0.259 nan 8.190 nan 0.000 0.451 129 L N -1.303 119.675 121.223 -0.408 0.000 2.141 129 L HA -0.044 4.293 4.340 -0.005 0.000 0.209 129 L C 0.544 177.009 176.870 -0.675 0.000 1.094 129 L CA 1.215 55.651 54.840 -0.675 0.000 0.763 129 L CB -0.198 41.298 42.059 -0.939 0.000 0.908 129 L HN 0.296 nan 8.230 nan 0.000 0.437 130 F N -0.208 119.706 119.950 -0.060 0.000 2.449 130 F HA 0.384 4.908 4.527 -0.005 0.000 0.344 130 F C -2.268 173.516 175.800 -0.027 0.000 1.180 130 F CA -3.610 54.370 58.000 -0.033 0.000 1.209 130 F CB -0.243 38.748 39.000 -0.015 0.000 1.440 130 F HN -0.274 nan 8.300 nan 0.000 0.526 131 P HA 0.180 nan 4.420 nan 0.000 0.262 131 P C 0.985 178.326 177.300 0.068 0.000 1.182 131 P CA 1.006 64.139 63.100 0.056 0.000 0.761 131 P CB 0.733 32.451 31.700 0.031 0.000 0.795 132 G N 1.874 110.703 108.800 0.047 0.000 2.157 132 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.248 132 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.248 132 G C -0.042 174.880 174.900 0.037 0.000 0.979 132 G CA -0.256 44.865 45.100 0.035 0.000 0.650 132 G HN 0.613 nan 8.290 nan 0.000 0.529 133 L N 1.537 122.799 121.223 0.064 0.000 2.628 133 L HA 0.419 4.756 4.340 -0.005 0.000 0.274 133 L C 0.649 177.521 176.870 0.004 0.000 1.209 133 L CA 0.415 55.294 54.840 0.064 0.000 0.930 133 L CB 0.184 42.318 42.059 0.125 0.000 1.183 133 L HN 0.218 nan 8.230 nan 0.000 0.492 134 I N 6.981 127.541 120.570 -0.017 0.000 2.304 134 I HA 0.275 4.442 4.170 -0.005 0.000 0.291 134 I C -0.132 175.883 176.117 -0.169 0.000 1.018 134 I CA -0.310 60.908 61.300 -0.137 0.000 1.260 134 I CB 0.760 38.651 38.000 -0.182 0.000 1.390 134 I HN 0.487 nan 8.210 nan 0.000 0.475 135 I N 6.851 127.297 120.570 -0.207 0.000 2.315 135 I HA 0.206 4.373 4.170 -0.005 0.000 0.291 135 I C -0.805 175.165 176.117 -0.245 0.000 1.006 135 I CA -0.515 60.710 61.300 -0.125 0.000 1.265 135 I CB 0.545 38.500 38.000 -0.074 0.000 1.387 135 I HN 0.390 nan 8.210 nan 0.000 0.475 136 Y N 4.692 125.024 120.300 0.053 0.000 2.341 136 Y HA 0.376 4.923 4.550 -0.005 0.000 0.340 136 Y C 0.549 176.592 175.900 0.238 0.000 0.997 136 Y CA -0.292 57.887 58.100 0.132 0.000 1.149 136 Y CB 1.535 40.048 38.460 0.088 0.000 1.171 136 Y HN 0.434 nan 8.280 nan 0.000 0.494 137 S N 3.109 118.966 115.700 0.262 0.000 2.532 137 S HA 0.178 4.645 4.470 -0.005 0.000 0.299 137 S C -0.990 173.362 174.600 -0.414 0.000 1.105 137 S CA -0.951 57.278 58.200 0.048 0.000 1.018 137 S CB 0.653 63.843 63.200 -0.017 0.000 1.021 137 S HN 0.766 nan 8.310 nan 0.000 0.483 138 D N 2.948 122.993 120.400 -0.592 0.000 2.488 138 D HA -0.011 4.626 4.640 -0.005 0.000 0.238 138 D C 1.468 177.544 176.300 -0.374 0.000 1.138 138 D CA 0.443 53.903 54.000 -0.900 0.000 0.873 138 D CB 1.150 41.820 40.800 -0.217 0.000 1.183 138 D HN 0.681 nan 8.370 nan 0.000 0.458 139 S N 3.533 119.032 115.700 -0.336 0.000 2.442 139 S HA -0.148 4.319 4.470 -0.005 0.000 0.236 139 S C 1.709 176.258 174.600 -0.085 0.000 1.007 139 S CA 0.593 58.710 58.200 -0.138 0.000 0.965 139 S CB -0.091 63.066 63.200 -0.070 0.000 0.773 139 S HN 0.613 nan 8.310 nan 0.000 0.504 140 L N 1.340 122.512 121.223 -0.084 0.000 2.791 140 L HA 0.319 4.656 4.340 -0.005 0.000 0.239 140 L C 0.065 177.021 176.870 0.144 0.000 1.203 140 L CA -0.503 54.288 54.840 -0.081 0.000 1.002 140 L CB -0.522 41.289 42.059 -0.413 0.000 1.295 140 L HN 0.160 nan 8.230 nan 0.000 0.504 141 N N 0.404 119.197 118.700 0.155 0.000 2.441 141 N HA -0.043 4.694 4.740 -0.005 0.000 0.251 141 N C 0.246 175.836 175.510 0.133 0.000 1.242 141 N CA 0.179 53.352 53.050 0.206 0.000 0.898 141 N CB 0.363 38.916 38.487 0.110 0.000 1.100 141 N HN 0.172 nan 8.380 nan 0.000 0.443 142 H N 0.956 120.048 119.070 0.036 0.000 3.016 142 H HA -0.076 4.478 4.556 -0.004 0.000 0.345 142 H C 0.939 176.236 175.328 -0.053 0.000 1.066 142 H CA 0.451 56.495 56.048 -0.006 0.000 1.390 142 H CB 0.805 30.551 29.762 -0.027 0.000 1.344 142 H HN 0.664 nan 8.280 nan 0.000 0.605 143 A N 3.590 126.081 122.820 -0.549 0.000 1.948 143 A HA -0.271 4.047 4.320 -0.005 0.000 0.220 143 A C 2.566 179.948 177.584 -0.337 0.000 1.177 143 A CA 2.277 54.094 52.037 -0.366 0.000 0.636 143 A CB -0.954 17.857 19.000 -0.315 0.000 0.815 143 A HN 0.849 nan 8.150 nan 0.000 0.449 144 S N -0.393 115.023 115.700 -0.474 0.000 2.370 144 S HA -0.214 4.254 4.470 -0.005 0.000 0.226 144 S C 2.033 176.398 174.600 -0.393 0.000 1.033 144 S CA 1.841 59.582 58.200 -0.766 0.000 1.011 144 S CB -0.624 62.159 63.200 -0.695 0.000 0.852 144 S HN 0.541 nan 8.310 nan 0.000 0.457 145 M N 0.927 120.420 119.600 -0.179 0.000 2.099 145 M HA 0.061 4.538 4.480 -0.005 0.000 0.262 145 M C 2.361 178.573 176.300 -0.147 0.000 1.067 145 M CA 1.500 56.712 55.300 -0.147 0.000 1.124 145 M CB -0.665 31.900 32.600 -0.059 0.000 1.353 145 M HN 0.302 nan 8.290 nan 0.000 0.410 146 I N 0.099 120.598 120.570 -0.119 0.000 2.163 146 I HA -0.291 3.876 4.170 -0.005 0.000 0.243 146 I C 2.483 178.543 176.117 -0.095 0.000 1.085 146 I CA 1.230 62.472 61.300 -0.095 0.000 1.347 146 I CB -0.598 37.354 38.000 -0.080 0.000 1.044 146 I HN 0.302 nan 8.210 nan 0.000 0.408 147 E N 0.923 121.055 120.200 -0.114 0.000 2.077 147 E HA -0.172 4.176 4.350 -0.005 0.000 0.193 147 E C 2.258 178.810 176.600 -0.079 0.000 0.989 147 E CA 1.503 57.856 56.400 -0.077 0.000 0.800 147 E CB -0.622 29.048 29.700 -0.051 0.000 0.746 147 E HN 0.580 nan 8.360 nan 0.000 0.452 148 G N 1.037 109.760 108.800 -0.129 0.000 2.408 148 G HA2 -0.201 3.757 3.960 -0.005 0.000 0.217 148 G HA3 -0.201 3.757 3.960 -0.005 0.000 0.217 148 G C 1.784 176.625 174.900 -0.098 0.000 1.150 148 G CA 0.582 45.614 45.100 -0.113 0.000 0.776 148 G HN 0.195 nan 8.290 nan 0.000 0.542 149 I N 0.046 120.548 120.570 -0.113 0.000 2.179 149 I HA -0.106 4.062 4.170 -0.005 0.000 0.242 149 I C 2.717 178.795 176.117 -0.065 0.000 1.088 149 I CA 1.193 62.435 61.300 -0.096 0.000 1.357 149 I CB -0.078 37.862 38.000 -0.100 0.000 1.051 149 I HN 0.057 nan 8.210 nan 0.000 0.409 150 K N 0.032 120.399 120.400 -0.055 0.000 2.365 150 K HA -0.056 4.261 4.320 -0.005 0.000 0.197 150 K C 2.145 178.731 176.600 -0.023 0.000 1.042 150 K CA 0.194 56.459 56.287 -0.036 0.000 0.987 150 K CB 0.044 32.526 32.500 -0.029 0.000 0.779 150 K HN 0.171 nan 8.250 nan 0.000 0.484 151 R N 1.244 121.730 120.500 -0.022 0.000 2.132 151 R HA -0.116 4.221 4.340 -0.005 0.000 0.233 151 R C 0.240 176.540 176.300 0.000 0.000 1.125 151 R CA 1.485 57.582 56.100 -0.005 0.000 0.914 151 R CB -0.114 30.185 30.300 -0.001 0.000 0.845 151 R HN 0.123 nan 8.270 nan 0.000 0.431 152 N N 0.183 118.881 118.700 -0.003 0.000 2.499 152 N HA 0.153 4.890 4.740 -0.005 0.000 0.281 152 N C -0.953 174.552 175.510 -0.008 0.000 1.098 152 N CA 0.218 53.268 53.050 0.001 0.000 0.979 152 N CB 1.563 40.052 38.487 0.004 0.000 1.121 152 N HN 0.324 nan 8.380 nan 0.000 0.466 153 A N 0.962 123.780 122.820 -0.004 0.000 2.511 153 A HA 0.557 4.874 4.320 -0.005 0.000 0.242 153 A C 0.824 178.401 177.584 -0.013 0.000 1.069 153 A CA 0.589 52.620 52.037 -0.009 0.000 0.763 153 A CB -0.253 18.745 19.000 -0.004 0.000 1.001 153 A HN 0.752 nan 8.150 nan 0.000 0.498 154 G N 1.717 110.504 108.800 -0.021 0.000 2.328 154 G HA2 0.473 4.430 3.960 -0.005 0.000 0.299 154 G HA3 0.473 4.430 3.960 -0.005 0.000 0.299 154 G C -3.520 171.353 174.900 -0.046 0.000 1.435 154 G CA -0.665 44.419 45.100 -0.027 0.000 0.865 154 G HN 0.609 nan 8.290 nan 0.000 0.601 155 P HA 0.348 nan 4.420 nan 0.000 0.271 155 P C -0.586 176.632 177.300 -0.136 0.000 1.216 155 P CA 0.063 63.109 63.100 -0.090 0.000 0.771 155 P CB 1.095 32.739 31.700 -0.094 0.000 0.864 156 K N 1.976 122.289 120.400 -0.146 0.000 2.482 156 K HA 0.727 5.044 4.320 -0.005 0.000 0.257 156 K C -0.810 175.669 176.600 -0.202 0.000 0.969 156 K CA -1.148 55.028 56.287 -0.184 0.000 0.842 156 K CB 1.959 34.390 32.500 -0.115 0.000 1.359 156 K HN 0.118 nan 8.250 nan 0.000 0.441 157 R N 2.379 122.739 120.500 -0.233 0.000 2.515 157 R HA 0.389 4.727 4.340 -0.005 0.000 0.291 157 R C -0.985 175.306 176.300 -0.015 0.000 1.046 157 R CA -0.746 55.263 56.100 -0.152 0.000 0.914 157 R CB 1.176 31.308 30.300 -0.280 0.000 1.191 157 R HN 0.662 nan 8.270 nan 0.000 0.435 158 I N 5.043 125.621 120.570 0.013 0.000 2.315 158 I HA 0.288 4.455 4.170 -0.005 0.000 0.291 158 I C 0.302 176.481 176.117 0.102 0.000 1.006 158 I CA -0.856 60.454 61.300 0.017 0.000 1.265 158 I CB 0.176 38.177 38.000 0.002 0.000 1.387 158 I HN 0.411 nan 8.210 nan 0.000 0.475 159 F N 4.838 124.805 119.950 0.028 0.000 2.422 159 F HA 0.645 5.168 4.527 -0.006 0.000 0.333 159 F C 0.661 176.588 175.800 0.212 0.000 1.095 159 F CA -1.209 56.816 58.000 0.043 0.000 1.038 159 F CB 0.526 39.461 39.000 -0.108 0.000 1.156 159 F HN 0.328 nan 8.300 nan 0.000 0.483 160 R N 1.681 122.534 120.500 0.588 0.000 2.566 160 R HA -0.103 4.234 4.340 -0.005 0.000 0.273 160 R C -0.253 176.167 176.300 0.199 0.000 0.981 160 R CA 0.086 56.342 56.100 0.260 0.000 1.091 160 R CB -0.212 30.180 30.300 0.153 0.000 0.924 160 R HN 0.801 nan 8.270 nan 0.000 0.411 161 H N 3.799 122.847 119.070 -0.037 0.000 3.192 161 H HA -0.135 4.418 4.556 -0.005 0.000 0.295 161 H C 0.305 175.618 175.328 -0.025 0.000 0.943 161 H CA 1.065 57.033 56.048 -0.134 0.000 1.416 161 H CB 0.092 29.721 29.762 -0.222 0.000 1.434 161 H HN 0.583 nan 8.280 nan 0.000 0.565 162 N N 2.057 120.490 118.700 -0.446 0.000 2.732 162 N HA -0.255 4.483 4.740 -0.005 0.000 0.250 162 N C -0.865 174.632 175.510 -0.021 0.000 1.097 162 N CA 1.454 54.346 53.050 -0.263 0.000 0.812 162 N CB -0.996 37.206 38.487 -0.474 0.000 1.148 162 N HN 0.714 nan 8.380 nan 0.000 0.572 163 D N 0.740 121.220 120.400 0.133 0.000 2.494 163 D HA 0.235 4.872 4.640 -0.005 0.000 0.217 163 D C 1.535 177.852 176.300 0.029 0.000 1.153 163 D CA -0.117 53.950 54.000 0.110 0.000 0.954 163 D CB 0.339 41.245 40.800 0.177 0.000 1.034 163 D HN 0.119 nan 8.370 nan 0.000 0.518 164 V N 2.430 122.294 119.914 -0.083 0.000 2.626 164 V HA -0.079 4.038 4.120 -0.005 0.000 0.252 164 V C 2.048 178.044 176.094 -0.164 0.000 1.067 164 V CA 1.492 63.667 62.300 -0.207 0.000 1.081 164 V CB -0.702 31.014 31.823 -0.179 0.000 0.686 164 V HN 0.385 nan 8.190 nan 0.000 0.468 165 A N -0.206 122.573 122.820 -0.068 0.000 1.898 165 A HA -0.222 4.096 4.320 -0.005 0.000 0.216 165 A C 2.299 179.883 177.584 0.001 0.000 1.181 165 A CA 1.880 53.896 52.037 -0.035 0.000 0.620 165 A CB -1.176 17.821 19.000 -0.005 0.000 0.819 165 A HN 0.807 nan 8.150 nan 0.000 0.442 166 H N -0.916 118.109 119.070 -0.075 0.000 2.321 166 H HA -0.150 4.404 4.556 -0.004 0.000 0.300 166 H C 2.096 177.363 175.328 -0.101 0.000 1.087 166 H CA 1.614 57.638 56.048 -0.039 0.000 1.319 166 H CB -0.064 29.727 29.762 0.048 0.000 1.379 166 H HN 0.359 nan 8.280 nan 0.000 0.501 167 L N 1.632 122.660 121.223 -0.325 0.000 2.013 167 L HA -0.213 4.124 4.340 -0.005 0.000 0.212 167 L C 2.537 179.102 176.870 -0.508 0.000 1.073 167 L CA 1.629 56.107 54.840 -0.604 0.000 0.753 167 L CB -0.666 40.790 42.059 -1.005 0.000 0.890 167 L HN 0.162 nan 8.230 nan 0.000 0.432 168 R N -0.627 119.640 120.500 -0.389 0.000 2.073 168 R HA -0.191 4.147 4.340 -0.005 0.000 0.234 168 R C 2.304 178.406 176.300 -0.330 0.000 1.134 168 R CA 1.639 57.515 56.100 -0.374 0.000 0.952 168 R CB -0.401 29.793 30.300 -0.177 0.000 0.850 168 R HN 0.552 nan 8.270 nan 0.000 0.433 169 E N 0.712 120.805 120.200 -0.178 0.000 2.049 169 E HA -0.232 4.115 4.350 -0.005 0.000 0.198 169 E C 1.987 178.512 176.600 -0.125 0.000 1.007 169 E CA 1.355 57.702 56.400 -0.089 0.000 0.809 169 E CB -0.029 29.693 29.700 0.037 0.000 0.749 169 E HN 0.253 nan 8.360 nan 0.000 0.450 170 L N 0.403 121.523 121.223 -0.171 0.000 2.027 170 L HA -0.160 4.177 4.340 -0.005 0.000 0.206 170 L C 2.661 179.501 176.870 -0.050 0.000 1.074 170 L CA 0.871 55.664 54.840 -0.079 0.000 0.745 170 L CB -0.297 41.737 42.059 -0.041 0.000 0.898 170 L HN 0.262 nan 8.230 nan 0.000 0.433 171 I N -0.296 120.064 120.570 -0.350 0.000 2.315 171 I HA -0.272 3.895 4.170 -0.005 0.000 0.248 171 I C 2.594 178.390 176.117 -0.536 0.000 1.117 171 I CA 1.213 62.139 61.300 -0.625 0.000 1.404 171 I CB 0.002 37.249 38.000 -1.255 0.000 1.071 171 I HN 0.206 nan 8.210 nan 0.000 0.419 172 A N 0.428 122.906 122.820 -0.571 0.000 1.969 172 A HA -0.095 4.223 4.320 -0.005 0.000 0.218 172 A C 2.378 179.932 177.584 -0.051 0.000 1.169 172 A CA 1.495 53.392 52.037 -0.233 0.000 0.635 172 A CB -0.790 18.149 19.000 -0.101 0.000 0.810 172 A HN 0.532 nan 8.150 nan 0.000 0.445 173 A N -0.447 122.340 122.820 -0.055 0.000 2.066 173 A HA 0.058 4.375 4.320 -0.005 0.000 0.218 173 A C 0.673 178.266 177.584 0.015 0.000 1.157 173 A CA 0.656 52.690 52.037 -0.005 0.000 0.670 173 A CB -0.203 18.796 19.000 -0.000 0.000 0.804 173 A HN 0.462 nan 8.150 nan 0.000 0.453 174 D N 0.392 120.807 120.400 0.025 0.000 2.354 174 D HA 0.206 4.843 4.640 -0.005 0.000 0.247 174 D C -0.466 175.865 176.300 0.051 0.000 1.138 174 D CA -0.327 53.702 54.000 0.048 0.000 0.958 174 D CB 0.395 41.255 40.800 0.100 0.000 1.144 174 D HN 0.152 nan 8.370 nan 0.000 0.458 175 D N 0.645 121.072 120.400 0.045 0.000 2.451 175 D HA -0.008 4.629 4.640 -0.005 0.000 0.254 175 D C -1.648 174.685 176.300 0.056 0.000 1.204 175 D CA -1.159 52.866 54.000 0.042 0.000 0.896 175 D CB 0.938 41.756 40.800 0.031 0.000 1.136 175 D HN -0.049 nan 8.370 nan 0.000 0.499 176 P HA -0.040 nan 4.420 nan 0.000 0.225 176 P C 0.742 178.070 177.300 0.047 0.000 1.148 176 P CA 0.799 63.940 63.100 0.068 0.000 0.779 176 P CB 0.171 31.907 31.700 0.060 0.000 0.780 177 A N -0.247 122.594 122.820 0.034 0.000 2.067 177 A HA 0.308 4.625 4.320 -0.005 0.000 0.217 177 A C 1.398 178.997 177.584 0.025 0.000 1.156 177 A CA 0.493 52.544 52.037 0.024 0.000 0.683 177 A CB -1.083 17.929 19.000 0.020 0.000 0.808 177 A HN 0.248 nan 8.150 nan 0.000 0.455 178 A N 1.201 124.041 122.820 0.033 0.000 2.498 178 A HA 0.492 4.809 4.320 -0.005 0.000 0.239 178 A C -2.303 175.298 177.584 0.029 0.000 1.068 178 A CA -1.023 51.034 52.037 0.034 0.000 0.766 178 A CB -0.361 18.663 19.000 0.040 0.000 1.003 178 A HN 0.270 nan 8.150 nan 0.000 0.497 179 P HA 0.333 nan 4.420 nan 0.000 0.271 179 P C -0.728 176.581 177.300 0.014 0.000 1.218 179 P CA 0.035 63.120 63.100 -0.026 0.000 0.780 179 P CB 0.546 32.223 31.700 -0.038 0.000 0.901 180 K N 1.343 121.745 120.400 0.002 0.000 2.469 180 K HA 0.668 4.986 4.320 -0.005 0.000 0.254 180 K C -1.396 175.251 176.600 0.077 0.000 0.939 180 K CA -0.888 55.465 56.287 0.109 0.000 0.812 180 K CB 2.100 34.708 32.500 0.180 0.000 1.301 180 K HN 0.293 nan 8.250 nan 0.000 0.433 181 L N 4.119 125.445 121.223 0.171 0.000 2.464 181 L HA 0.544 4.882 4.340 -0.005 0.000 0.266 181 L C -1.646 175.371 176.870 0.246 0.000 0.965 181 L CA -0.522 54.408 54.840 0.149 0.000 0.833 181 L CB 1.672 43.793 42.059 0.104 0.000 1.296 181 L HN 0.701 nan 8.230 nan 0.000 0.405 182 I N 4.580 125.281 120.570 0.220 0.000 2.330 182 I HA 0.489 4.656 4.170 -0.005 0.000 0.289 182 I C 0.301 176.659 176.117 0.401 0.000 1.001 182 I CA -0.407 61.063 61.300 0.284 0.000 1.193 182 I CB 1.825 39.892 38.000 0.113 0.000 1.345 182 I HN 0.736 nan 8.210 nan 0.000 0.461 183 A N 7.630 130.692 122.820 0.403 0.000 2.304 183 A HA 0.898 5.216 4.320 -0.005 0.000 0.323 183 A C -0.763 177.141 177.584 0.533 0.000 1.195 183 A CA -0.257 52.008 52.037 0.381 0.000 0.826 183 A CB 0.532 19.599 19.000 0.113 0.000 1.184 183 A HN 0.664 nan 8.150 nan 0.000 0.496 184 F N -0.317 119.759 119.950 0.211 0.000 2.831 184 F HA 0.735 5.259 4.527 -0.005 0.000 0.318 184 F C -0.896 174.944 175.800 0.066 0.000 1.174 184 F CA -1.177 56.949 58.000 0.210 0.000 0.918 184 F CB 0.805 39.988 39.000 0.305 0.000 1.364 184 F HN 0.502 nan 8.300 nan 0.000 0.475 185 E N 0.185 120.310 120.200 -0.125 0.000 2.227 185 E HA 0.422 4.769 4.350 -0.005 0.000 0.268 185 E C -0.151 176.232 176.600 -0.361 0.000 0.907 185 E CA -0.368 55.717 56.400 -0.524 0.000 0.786 185 E CB 2.118 31.259 29.700 -0.932 0.000 1.191 185 E HN 0.733 nan 8.360 nan 0.000 0.411 186 S N 0.689 116.217 115.700 -0.288 0.000 2.377 186 S HA 0.002 4.469 4.470 -0.005 0.000 0.223 186 S C 0.831 175.373 174.600 -0.096 0.000 1.030 186 S CA 0.165 58.327 58.200 -0.064 0.000 0.970 186 S CB 0.192 63.374 63.200 -0.029 0.000 0.830 186 S HN 0.236 nan 8.310 nan 0.000 0.473 187 V N 1.908 121.662 119.914 -0.266 0.000 2.483 187 V HA 0.424 4.541 4.120 -0.005 0.000 0.297 187 V C -1.517 174.364 176.094 -0.356 0.000 1.027 187 V CA -0.973 61.112 62.300 -0.359 0.000 0.855 187 V CB 1.110 32.729 31.823 -0.340 0.000 0.995 187 V HN 0.369 nan 8.190 nan 0.000 0.424 188 Y N 2.569 122.776 120.300 -0.155 0.000 2.359 188 Y HA 0.163 4.711 4.550 -0.003 0.000 0.334 188 Y C 1.891 177.660 175.900 -0.219 0.000 1.058 188 Y CA 0.141 58.179 58.100 -0.103 0.000 1.244 188 Y CB 1.470 39.901 38.460 -0.047 0.000 1.187 188 Y HN 0.744 nan 8.280 nan 0.000 0.510 189 S N 2.173 117.785 115.700 -0.147 0.000 2.387 189 S HA -0.209 4.258 4.470 -0.005 0.000 0.230 189 S C 1.652 176.077 174.600 -0.291 0.000 1.035 189 S CA 1.432 59.342 58.200 -0.483 0.000 1.014 189 S CB -0.090 62.962 63.200 -0.247 0.000 0.836 189 S HN 0.673 nan 8.310 nan 0.000 0.466 190 M N 0.790 120.320 119.600 -0.118 0.000 2.691 190 M HA 0.173 4.651 4.480 -0.005 0.000 0.261 190 M C 1.049 177.312 176.300 -0.061 0.000 1.227 190 M CA 0.849 56.101 55.300 -0.081 0.000 1.197 190 M CB -1.054 31.519 32.600 -0.044 0.000 1.294 190 M HN 0.107 nan 8.290 nan 0.000 0.508 191 D N 0.428 120.793 120.400 -0.058 0.000 2.234 191 D HA 0.096 4.733 4.640 -0.005 0.000 0.205 191 D C 1.318 177.622 176.300 0.007 0.000 0.962 191 D CA 1.240 55.227 54.000 -0.021 0.000 0.855 191 D CB 0.028 40.761 40.800 -0.112 0.000 0.951 191 D HN 0.524 nan 8.370 nan 0.000 0.500 192 G N 2.012 110.756 108.800 -0.093 0.000 2.176 192 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.252 192 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.252 192 G C -0.150 174.633 174.900 -0.195 0.000 1.024 192 G CA 0.555 45.551 45.100 -0.174 0.000 0.755 192 G HN 0.435 nan 8.290 nan 0.000 0.507 193 D N -0.441 119.840 120.400 -0.198 0.000 2.340 193 D HA 0.637 5.274 4.640 -0.005 0.000 0.251 193 D C -0.050 176.160 176.300 -0.151 0.000 1.080 193 D CA -1.015 52.868 54.000 -0.195 0.000 0.971 193 D CB 0.722 41.237 40.800 -0.474 0.000 1.137 193 D HN 0.010 nan 8.370 nan 0.000 0.475 194 F N -0.568 119.439 119.950 0.095 0.000 2.399 194 F HA 0.486 5.010 4.527 -0.005 0.000 0.334 194 F C 1.401 177.317 175.800 0.192 0.000 1.097 194 F CA -0.591 57.476 58.000 0.113 0.000 1.076 194 F CB 1.762 40.783 39.000 0.036 0.000 1.162 194 F HN 0.395 nan 8.300 nan 0.000 0.495 195 G N 2.175 111.244 108.800 0.448 0.000 2.467 195 G HA2 0.416 4.373 3.960 -0.005 0.000 0.257 195 G HA3 0.416 4.373 3.960 -0.005 0.000 0.257 195 G C -2.569 172.505 174.900 0.291 0.000 1.227 195 G CA -1.335 44.043 45.100 0.463 0.000 0.835 195 G HN 0.409 nan 8.290 nan 0.000 0.556 196 P HA 0.200 nan 4.420 nan 0.000 0.238 196 P C 1.147 178.434 177.300 -0.023 0.000 1.794 196 P CA -0.361 62.761 63.100 0.036 0.000 1.088 196 P CB 0.318 31.997 31.700 -0.034 0.000 1.923 197 I N 1.426 122.055 120.570 0.099 0.000 2.127 197 I HA -0.294 3.873 4.170 -0.005 0.000 0.241 197 I C 2.546 178.663 176.117 0.001 0.000 1.075 197 I CA 1.626 63.009 61.300 0.139 0.000 1.334 197 I CB -0.414 37.715 38.000 0.216 0.000 1.040 197 I HN 0.229 nan 8.210 nan 0.000 0.405 198 K N 1.234 121.634 120.400 0.001 0.000 2.032 198 K HA -0.232 4.085 4.320 -0.005 0.000 0.209 198 K C 1.952 178.512 176.600 -0.066 0.000 1.048 198 K CA 1.889 58.161 56.287 -0.024 0.000 0.927 198 K CB -0.056 32.438 32.500 -0.011 0.000 0.712 198 K HN 0.370 nan 8.250 nan 0.000 0.441 199 E N 0.326 120.475 120.200 -0.085 0.000 2.150 199 E HA -0.132 4.216 4.350 -0.005 0.000 0.193 199 E C 2.071 178.567 176.600 -0.173 0.000 0.985 199 E CA 1.047 57.381 56.400 -0.111 0.000 0.814 199 E CB -0.022 29.616 29.700 -0.102 0.000 0.752 199 E HN 0.368 nan 8.360 nan 0.000 0.466 200 I N 0.587 121.003 120.570 -0.257 0.000 2.252 200 I HA -0.277 3.890 4.170 -0.005 0.000 0.245 200 I C 2.280 178.253 176.117 -0.240 0.000 1.102 200 I CA 0.564 61.641 61.300 -0.371 0.000 1.385 200 I CB -0.206 37.341 38.000 -0.754 0.000 1.064 200 I HN 0.242 nan 8.210 nan 0.000 0.414 201 C N 0.685 119.889 119.300 -0.160 0.000 2.425 201 C HA -0.170 4.287 4.460 -0.005 0.000 0.277 201 C C 2.423 177.363 174.990 -0.084 0.000 1.280 201 C CA 0.724 59.687 59.018 -0.092 0.000 1.744 201 C CB -1.041 26.658 27.740 -0.069 0.000 1.989 201 C HN 0.519 nan 8.230 nan 0.000 0.491 202 D N 0.961 121.310 120.400 -0.084 0.000 2.104 202 D HA -0.096 4.542 4.640 -0.005 0.000 0.194 202 D C 1.905 178.170 176.300 -0.059 0.000 0.994 202 D CA 1.196 55.155 54.000 -0.068 0.000 0.830 202 D CB -0.401 40.361 40.800 -0.063 0.000 0.959 202 D HN 0.459 nan 8.370 nan 0.000 0.452 203 I N 1.011 121.541 120.570 -0.066 0.000 2.179 203 I HA -0.267 3.900 4.170 -0.005 0.000 0.242 203 I C 2.479 178.623 176.117 0.045 0.000 1.088 203 I CA 1.106 62.409 61.300 0.005 0.000 1.357 203 I CB -0.260 37.665 38.000 -0.125 0.000 1.051 203 I HN -0.068 nan 8.210 nan 0.000 0.409 204 A N 0.268 123.057 122.820 -0.053 0.000 1.908 204 A HA -0.290 4.027 4.320 -0.005 0.000 0.218 204 A C 2.345 179.915 177.584 -0.025 0.000 1.181 204 A CA 2.106 54.118 52.037 -0.041 0.000 0.627 204 A CB -0.713 18.255 19.000 -0.054 0.000 0.818 204 A HN 0.535 nan 8.150 nan 0.000 0.445 205 E N -0.373 119.799 120.200 -0.046 0.000 2.077 205 E HA -0.253 4.094 4.350 -0.005 0.000 0.193 205 E C 2.036 178.580 176.600 -0.094 0.000 0.989 205 E CA 1.383 57.748 56.400 -0.059 0.000 0.800 205 E CB -0.178 29.487 29.700 -0.059 0.000 0.746 205 E HN 0.770 nan 8.360 nan 0.000 0.452 206 E N -0.715 119.407 120.200 -0.130 0.000 2.051 206 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 206 E C 1.324 177.638 176.600 -0.476 0.000 0.991 206 E CA 1.152 57.366 56.400 -0.310 0.000 0.799 206 E CB -0.082 29.395 29.700 -0.372 0.000 0.748 206 E HN 0.287 nan 8.360 nan 0.000 0.449 207 F N -0.420 119.461 119.950 -0.115 0.000 2.727 207 F HA 0.313 4.838 4.527 -0.003 0.000 0.302 207 F C 1.203 176.945 175.800 -0.097 0.000 1.097 207 F CA 0.487 58.417 58.000 -0.116 0.000 1.330 207 F CB 1.014 39.914 39.000 -0.167 0.000 1.084 207 F HN 0.155 nan 8.300 nan 0.000 0.578 208 G N 1.232 110.037 108.800 0.010 0.000 2.272 208 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.280 208 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.280 208 G C 0.009 174.899 174.900 -0.016 0.000 1.067 208 G CA 0.026 45.116 45.100 -0.017 0.000 0.902 208 G HN 0.663 nan 8.290 nan 0.000 0.500 209 A N -0.445 122.368 122.820 -0.012 0.000 2.320 209 A HA 0.884 5.201 4.320 -0.005 0.000 0.334 209 A C 0.458 178.025 177.584 -0.029 0.000 1.147 209 A CA -0.756 51.269 52.037 -0.021 0.000 0.820 209 A CB 1.071 20.056 19.000 -0.026 0.000 1.218 209 A HN 0.780 nan 8.150 nan 0.000 0.482 210 L N 1.132 122.337 121.223 -0.029 0.000 2.417 210 L HA 0.391 4.728 4.340 -0.005 0.000 0.268 210 L C 0.711 177.615 176.870 0.058 0.000 1.158 210 L CA -0.220 54.617 54.840 -0.006 0.000 0.819 210 L CB 1.202 43.252 42.059 -0.015 0.000 1.112 210 L HN 0.858 nan 8.230 nan 0.000 0.458 211 T N -0.811 113.779 114.554 0.060 0.000 2.779 211 T HA 0.408 4.755 4.350 -0.005 0.000 0.280 211 T C -0.927 173.831 174.700 0.096 0.000 0.987 211 T CA -0.603 61.574 62.100 0.128 0.000 0.966 211 T CB 1.113 70.039 68.868 0.098 0.000 0.933 211 T HN 0.380 nan 8.240 nan 0.000 0.442 212 Y N 3.605 123.914 120.300 0.015 0.000 2.326 212 Y HA 0.665 5.213 4.550 -0.004 0.000 0.329 212 Y C -1.141 174.575 175.900 -0.307 0.000 0.973 212 Y CA -1.630 56.398 58.100 -0.119 0.000 1.162 212 Y CB 1.070 39.508 38.460 -0.037 0.000 1.147 212 Y HN 0.900 nan 8.280 nan 0.000 0.456 213 I N 6.305 126.481 120.570 -0.657 0.000 2.465 213 I HA 0.282 4.449 4.170 -0.005 0.000 0.291 213 I C -1.196 174.572 176.117 -0.581 0.000 1.014 213 I CA -0.644 60.167 61.300 -0.814 0.000 1.093 213 I CB 1.028 38.462 38.000 -0.942 0.000 1.267 213 I HN 0.613 nan 8.210 nan 0.000 0.431 214 D N 7.582 127.731 120.400 -0.418 0.000 2.396 214 D HA 0.136 4.773 4.640 -0.005 0.000 0.225 214 D C -0.138 176.009 176.300 -0.256 0.000 1.121 214 D CA 0.069 53.900 54.000 -0.282 0.000 0.853 214 D CB 1.049 41.744 40.800 -0.176 0.000 1.043 214 D HN 0.534 nan 8.370 nan 0.000 0.500 215 E N 3.138 123.241 120.200 -0.163 0.000 2.496 215 E HA 0.051 4.399 4.350 -0.005 0.000 0.202 215 E C 1.628 178.198 176.600 -0.049 0.000 1.021 215 E CA -0.166 56.203 56.400 -0.052 0.000 1.015 215 E CB 1.061 30.821 29.700 0.100 0.000 1.102 215 E HN 0.359 nan 8.360 nan 0.000 0.452 216 V N 0.820 120.643 119.914 -0.151 0.000 2.324 216 V HA -0.252 3.865 4.120 -0.005 0.000 0.250 216 V C 1.665 177.627 176.094 -0.221 0.000 1.060 216 V CA 1.610 63.775 62.300 -0.225 0.000 1.042 216 V CB -0.462 31.142 31.823 -0.366 0.000 0.650 216 V HN 0.485 nan 8.190 nan 0.000 0.450 217 H N -1.299 117.761 119.070 -0.017 0.000 2.538 217 H HA 0.445 4.998 4.556 -0.005 0.000 0.286 217 H C 1.419 176.793 175.328 0.078 0.000 1.035 217 H CA 0.810 56.893 56.048 0.059 0.000 1.169 217 H CB 0.445 30.222 29.762 0.025 0.000 1.417 217 H HN 0.478 nan 8.280 nan 0.000 0.567 218 A N 0.370 123.270 122.820 0.134 0.000 2.141 218 A HA 0.113 4.430 4.320 -0.005 0.000 0.196 218 A C 0.923 178.612 177.584 0.176 0.000 1.502 218 A CA 0.138 52.326 52.037 0.253 0.000 1.075 218 A CB -0.025 19.073 19.000 0.163 0.000 1.217 218 A HN 0.093 nan 8.150 nan 0.000 0.477 219 V N -1.065 118.898 119.914 0.082 0.000 2.599 219 V HA 0.509 4.627 4.120 -0.005 0.000 0.300 219 V C 1.251 177.173 176.094 -0.287 0.000 1.034 219 V CA 0.559 62.885 62.300 0.043 0.000 1.115 219 V CB -0.036 31.939 31.823 0.254 0.000 0.934 219 V HN 1.841 nan 8.190 nan 0.000 0.485 220 G N 3.204 111.835 108.800 -0.282 0.000 2.253 220 G HA2 -0.310 3.648 3.960 -0.005 0.000 0.251 220 G HA3 -0.310 3.648 3.960 -0.005 0.000 0.251 220 G C 0.498 175.265 174.900 -0.222 0.000 0.998 220 G CA 0.744 45.606 45.100 -0.397 0.000 0.621 220 G HN 0.764 nan 8.290 nan 0.000 0.524 221 M N -1.373 118.099 119.600 -0.212 0.000 2.393 221 M HA 0.417 4.894 4.480 -0.005 0.000 0.270 221 M C 0.069 176.026 176.300 -0.572 0.000 1.127 221 M CA 0.371 55.431 55.300 -0.400 0.000 1.104 221 M CB 0.907 33.160 32.600 -0.579 0.000 1.523 221 M HN 0.166 nan 8.290 nan 0.000 0.546 222 Y N 0.227 120.513 120.300 -0.024 0.000 2.545 222 Y HA 0.672 5.219 4.550 -0.004 0.000 0.348 222 Y C 0.622 176.541 175.900 0.033 0.000 1.002 222 Y CA -0.861 57.260 58.100 0.036 0.000 1.039 222 Y CB 1.678 40.201 38.460 0.105 0.000 1.271 222 Y HN 0.249 nan 8.280 nan 0.000 0.467 223 G N 1.957 110.870 108.800 0.190 0.000 2.733 223 G HA2 -0.151 3.807 3.960 -0.005 0.000 0.686 223 G HA3 -0.151 3.807 3.960 -0.005 0.000 0.686 223 G C -2.278 172.648 174.900 0.044 0.000 1.373 223 G CA -0.708 44.458 45.100 0.110 0.000 0.838 223 G HN 0.469 nan 8.290 nan 0.000 0.588 224 P HA -0.049 nan 4.420 nan 0.000 0.223 224 P C 1.085 178.371 177.300 -0.024 0.000 1.151 224 P CA 1.150 64.248 63.100 -0.004 0.000 0.787 224 P CB 0.091 31.791 31.700 -0.002 0.000 0.788 225 R N -1.428 119.061 120.500 -0.017 0.000 2.565 225 R HA 0.388 4.726 4.340 -0.005 0.000 0.347 225 R C 1.069 177.361 176.300 -0.015 0.000 1.010 225 R CA 0.422 56.501 56.100 -0.035 0.000 1.126 225 R CB 0.044 30.317 30.300 -0.044 0.000 1.331 225 R HN 0.059 nan 8.270 nan 0.000 0.552 226 G N 0.958 109.759 108.800 0.002 0.000 2.160 226 G HA2 -0.361 3.597 3.960 -0.005 0.000 0.251 226 G HA3 -0.361 3.597 3.960 -0.005 0.000 0.251 226 G C 0.819 175.756 174.900 0.062 0.000 1.008 226 G CA 0.329 45.444 45.100 0.024 0.000 0.724 226 G HN 0.439 nan 8.290 nan 0.000 0.514 227 A N -0.751 122.090 122.820 0.035 0.000 2.206 227 A HA 0.605 4.923 4.320 -0.005 0.000 0.211 227 A C 2.095 179.767 177.584 0.146 0.000 1.158 227 A CA 1.922 53.956 52.037 -0.004 0.000 0.761 227 A CB -0.182 18.771 19.000 -0.079 0.000 0.801 227 A HN 2.644 nan 8.150 nan 0.000 0.473 228 G N -2.476 106.432 108.800 0.180 0.000 2.362 228 G HA2 0.007 3.964 3.960 -0.005 0.000 0.517 228 G HA3 0.007 3.964 3.960 -0.005 0.000 0.517 228 G C 0.448 175.492 174.900 0.240 0.000 1.256 228 G CA -0.342 44.901 45.100 0.239 0.000 1.027 228 G HN 0.480 nan 8.290 nan 0.000 0.491 229 V N 1.064 121.094 119.914 0.195 0.000 2.453 229 V HA 0.088 4.205 4.120 -0.005 0.000 0.247 229 V C 3.329 179.517 176.094 0.155 0.000 1.048 229 V CA 3.203 65.587 62.300 0.141 0.000 1.049 229 V CB -1.089 30.789 31.823 0.091 0.000 0.672 229 V HN 1.643 nan 8.190 nan 0.000 0.457 230 A N -0.263 122.679 122.820 0.203 0.000 1.908 230 A HA -0.291 4.026 4.320 -0.005 0.000 0.218 230 A C 2.297 180.002 177.584 0.201 0.000 1.181 230 A CA 2.117 54.287 52.037 0.222 0.000 0.627 230 A CB -0.497 18.705 19.000 0.336 0.000 0.818 230 A HN 0.600 nan 8.150 nan 0.000 0.445 231 E N -0.510 119.807 120.200 0.195 0.000 2.051 231 E HA -0.237 4.110 4.350 -0.005 0.000 0.192 231 E C 2.332 179.006 176.600 0.122 0.000 0.991 231 E CA 1.125 57.613 56.400 0.146 0.000 0.799 231 E CB -0.180 29.588 29.700 0.114 0.000 0.748 231 E HN 0.585 nan 8.360 nan 0.000 0.449 232 R N 0.366 120.945 120.500 0.132 0.000 2.096 232 R HA -0.176 4.161 4.340 -0.005 0.000 0.240 232 R C 1.114 177.462 176.300 0.079 0.000 1.139 232 R CA 2.090 58.257 56.100 0.111 0.000 0.952 232 R CB -0.056 30.327 30.300 0.138 0.000 0.854 232 R HN 0.134 nan 8.270 nan 0.000 0.436 233 D N -1.385 119.065 120.400 0.083 0.000 2.349 233 D HA 0.107 4.744 4.640 -0.005 0.000 0.215 233 D C 0.689 177.042 176.300 0.088 0.000 1.016 233 D CA 1.014 55.054 54.000 0.066 0.000 0.870 233 D CB 0.543 41.379 40.800 0.061 0.000 0.917 233 D HN 0.526 nan 8.370 nan 0.000 0.524 234 G N 1.021 109.890 108.800 0.116 0.000 2.225 234 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.264 234 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.264 234 G C 0.565 175.605 174.900 0.233 0.000 1.060 234 G CA 0.128 45.318 45.100 0.150 0.000 0.833 234 G HN 0.416 nan 8.290 nan 0.000 0.498 235 L N -0.991 120.350 121.223 0.196 0.000 3.016 235 L HA 0.340 4.677 4.340 -0.005 0.000 0.267 235 L C 2.609 179.517 176.870 0.063 0.000 1.182 235 L CA -0.279 54.612 54.840 0.085 0.000 0.997 235 L CB -0.127 41.958 42.059 0.043 0.000 1.354 235 L HN 0.300 nan 8.230 nan 0.000 0.569 236 M N 0.081 119.835 119.600 0.257 0.000 2.149 236 M HA -0.219 4.258 4.480 -0.005 0.000 0.261 236 M C 2.258 178.716 176.300 0.264 0.000 1.064 236 M CA 2.173 57.699 55.300 0.377 0.000 1.102 236 M CB -0.664 32.163 32.600 0.378 0.000 1.369 236 M HN 0.530 nan 8.290 nan 0.000 0.408 237 H N -0.584 118.578 119.070 0.153 0.000 2.489 237 H HA -0.022 4.531 4.556 -0.004 0.000 0.293 237 H C 1.690 177.061 175.328 0.072 0.000 1.066 237 H CA 0.978 57.089 56.048 0.105 0.000 1.305 237 H CB -0.284 29.522 29.762 0.073 0.000 1.386 237 H HN 0.294 nan 8.280 nan 0.000 0.551 238 R N 0.401 120.619 120.500 -0.470 0.000 2.300 238 R HA 0.148 4.485 4.340 -0.005 0.000 0.199 238 R C -0.207 175.999 176.300 -0.158 0.000 0.920 238 R CA -0.061 55.851 56.100 -0.313 0.000 1.046 238 R CB 0.580 30.658 30.300 -0.370 0.000 0.984 238 R HN 0.310 nan 8.270 nan 0.000 0.493 239 I N 1.654 122.128 120.570 -0.159 0.000 2.342 239 I HA 0.028 4.196 4.170 -0.005 0.000 0.291 239 I C 1.008 177.001 176.117 -0.206 0.000 1.010 239 I CA -0.207 60.926 61.300 -0.277 0.000 1.308 239 I CB 1.289 38.853 38.000 -0.726 0.000 1.400 239 I HN -0.057 nan 8.210 nan 0.000 0.488 240 D N 5.660 125.964 120.400 -0.160 0.000 2.162 240 D HA 0.141 4.778 4.640 -0.005 0.000 0.205 240 D C 0.496 176.746 176.300 -0.084 0.000 0.964 240 D CA 1.475 55.434 54.000 -0.068 0.000 0.847 240 D CB 0.856 41.649 40.800 -0.013 0.000 0.988 240 D HN 0.365 nan 8.370 nan 0.000 0.480 241 I N 0.433 120.876 120.570 -0.211 0.000 2.499 241 I HA 0.223 4.390 4.170 -0.005 0.000 0.288 241 I C -1.054 174.714 176.117 -0.583 0.000 1.048 241 I CA -0.739 60.405 61.300 -0.259 0.000 1.062 241 I CB 2.077 39.979 38.000 -0.163 0.000 1.238 241 I HN -0.309 nan 8.210 nan 0.000 0.426 242 F N 4.985 124.737 119.950 -0.330 0.000 2.420 242 F HA 0.366 4.890 4.527 -0.004 0.000 0.342 242 F C 0.534 176.096 175.800 -0.397 0.000 1.113 242 F CA -0.382 57.357 58.000 -0.435 0.000 1.059 242 F CB 1.175 39.835 39.000 -0.566 0.000 1.128 242 F HN 0.431 nan 8.300 nan 0.000 0.475 243 N N 2.073 120.564 118.700 -0.349 0.000 2.372 243 N HA 0.692 5.429 4.740 -0.005 0.000 0.291 243 N C -0.707 174.568 175.510 -0.391 0.000 1.024 243 N CA -0.114 52.715 53.050 -0.368 0.000 0.873 243 N CB 1.906 40.174 38.487 -0.366 0.000 1.206 243 N HN 0.805 nan 8.380 nan 0.000 0.486 244 G N 0.245 108.558 108.800 -0.812 0.000 2.727 244 G HA2 0.455 4.412 3.960 -0.005 0.000 0.289 244 G HA3 0.455 4.412 3.960 -0.005 0.000 0.289 244 G C -1.554 172.904 174.900 -0.737 0.000 1.418 244 G CA -0.289 44.359 45.100 -0.755 0.000 0.818 244 G HN 0.470 nan 8.290 nan 0.000 0.486 245 T N -0.757 113.643 114.554 -0.256 0.000 2.924 245 T HA 0.543 4.890 4.350 -0.005 0.000 0.291 245 T C 0.530 175.363 174.700 0.222 0.000 1.045 245 T CA -0.596 61.464 62.100 -0.067 0.000 1.015 245 T CB 1.315 70.116 68.868 -0.111 0.000 1.103 245 T HN 0.287 nan 8.240 nan 0.000 0.496 246 L N 1.824 123.167 121.223 0.200 0.000 2.693 246 L HA 0.511 4.848 4.340 -0.005 0.000 0.235 246 L C 1.145 178.140 176.870 0.208 0.000 1.127 246 L CA -0.361 54.649 54.840 0.283 0.000 0.914 246 L CB -0.072 42.108 42.059 0.202 0.000 1.193 246 L HN 0.576 nan 8.230 nan 0.000 0.502 250 Y N 1.053 121.418 120.300 0.109 0.000 2.509 250 Y HA 0.308 4.855 4.550 -0.005 0.000 0.293 250 Y C 2.143 178.093 175.900 0.083 0.000 1.133 250 Y CA 1.210 59.362 58.100 0.087 0.000 1.283 250 Y CB -0.128 38.382 38.460 0.084 0.000 1.001 250 Y HN 0.944 nan 8.280 nan 0.000 0.555 251 G N -0.894 108.024 108.800 0.197 0.000 2.148 251 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.254 251 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.254 251 G C 0.411 175.403 174.900 0.154 0.000 0.981 251 G CA 0.482 45.675 45.100 0.155 0.000 0.670 251 G HN 0.263 nan 8.290 nan 0.000 0.528 252 V N -1.700 118.320 119.914 0.176 0.000 5.356 252 V HA 0.939 5.056 4.120 -0.005 0.000 0.145 252 V C 0.079 176.339 176.094 0.278 0.000 0.911 252 V CA 0.623 63.031 62.300 0.180 0.000 1.415 252 V CB 0.573 32.482 31.823 0.143 0.000 2.421 252 V HN 0.643 nan 8.190 nan 0.000 0.351 253 F N -0.832 119.158 119.950 0.067 0.000 2.725 253 F HA 0.647 5.172 4.527 -0.005 0.000 0.309 253 F C -0.142 175.713 175.800 0.091 0.000 1.132 253 F CA 0.490 58.528 58.000 0.064 0.000 0.957 253 F CB 1.447 40.471 39.000 0.040 0.000 1.286 253 F HN 0.882 nan 8.300 nan 0.000 0.440 254 G N 1.273 109.825 108.800 -0.414 0.000 2.479 254 G HA2 0.510 4.467 3.960 -0.005 0.000 0.686 254 G HA3 0.510 4.467 3.960 -0.005 0.000 0.686 254 G C -1.003 173.854 174.900 -0.072 0.000 1.295 254 G CA -0.188 44.806 45.100 -0.177 0.000 0.922 254 G HN 1.767 nan 8.290 nan 0.000 0.582 255 G N -1.475 107.368 108.800 0.073 0.000 2.727 255 G HA2 1.111 5.069 3.960 -0.005 0.000 0.289 255 G HA3 1.111 5.069 3.960 -0.005 0.000 0.289 255 G C -1.054 174.029 174.900 0.304 0.000 1.418 255 G CA 0.390 45.539 45.100 0.082 0.000 0.818 255 G HN 2.265 nan 8.290 nan 0.000 0.486 256 Y N -1.735 118.668 120.300 0.172 0.000 2.713 256 Y HA 0.744 5.292 4.550 -0.004 0.000 0.335 256 Y C -0.913 175.093 175.900 0.177 0.000 1.222 256 Y CA -1.798 56.459 58.100 0.261 0.000 1.061 256 Y CB 0.874 39.454 38.460 0.200 0.000 1.314 256 Y HN 0.848 nan 8.280 nan 0.000 0.453 257 I N 0.570 121.437 120.570 0.495 0.000 2.693 257 I HA 1.059 5.226 4.170 -0.005 0.000 0.303 257 I C -0.857 175.523 176.117 0.438 0.000 1.025 257 I CA -1.283 60.232 61.300 0.358 0.000 1.086 257 I CB 2.268 40.402 38.000 0.222 0.000 1.268 257 I HN 0.970 nan 8.210 nan 0.000 0.440 258 A N 3.696 126.732 122.820 0.360 0.000 2.374 258 A HA 1.001 5.318 4.320 -0.005 0.000 0.305 258 A C -0.516 177.204 177.584 0.228 0.000 1.053 258 A CA 0.050 52.260 52.037 0.289 0.000 0.726 258 A CB 1.371 20.586 19.000 0.359 0.000 1.229 258 A HN 1.571 nan 8.150 nan 0.000 0.431 259 A N 0.757 123.678 122.820 0.168 0.000 2.457 259 A HA 0.823 5.140 4.320 -0.005 0.000 0.305 259 A C 0.131 177.779 177.584 0.106 0.000 1.110 259 A CA 0.157 52.274 52.037 0.132 0.000 0.616 259 A CB -0.333 18.733 19.000 0.110 0.000 1.371 259 A HN 2.344 nan 8.150 nan 0.000 0.525 260 S N 0.013 115.768 115.700 0.093 0.000 2.576 260 S HA 0.448 4.915 4.470 -0.005 0.000 0.272 260 S C 1.369 176.008 174.600 0.064 0.000 1.352 260 S CA 0.410 58.656 58.200 0.076 0.000 1.021 260 S CB 1.004 64.248 63.200 0.074 0.000 0.887 260 S HN 2.232 nan 8.310 nan 0.000 0.542 261 A N 2.309 125.159 122.820 0.050 0.000 1.940 261 A HA -0.123 4.194 4.320 -0.005 0.000 0.219 261 A C 2.424 180.029 177.584 0.036 0.000 1.176 261 A CA 1.525 53.583 52.037 0.035 0.000 0.631 261 A CB -0.727 18.290 19.000 0.028 0.000 0.814 261 A HN 0.918 nan 8.150 nan 0.000 0.446 262 R N -1.997 118.532 120.500 0.048 0.000 2.075 262 R HA -0.122 4.215 4.340 -0.005 0.000 0.232 262 R C 2.241 178.576 176.300 0.058 0.000 1.126 262 R CA 1.685 57.817 56.100 0.053 0.000 0.963 262 R CB -0.364 29.975 30.300 0.065 0.000 0.858 262 R HN 0.563 nan 8.270 nan 0.000 0.435 263 M N 0.396 120.043 119.600 0.077 0.000 2.067 263 M HA -0.137 4.340 4.480 -0.005 0.000 0.260 263 M C 2.029 178.365 176.300 0.060 0.000 1.069 263 M CA 1.625 56.980 55.300 0.091 0.000 1.117 263 M CB -0.180 32.493 32.600 0.121 0.000 1.334 263 M HN -0.088 nan 8.290 nan 0.000 0.407 264 V N 0.318 120.261 119.914 0.047 0.000 2.295 264 V HA -0.280 3.837 4.120 -0.005 0.000 0.246 264 V C 2.117 178.183 176.094 -0.047 0.000 1.049 264 V CA 2.309 64.613 62.300 0.007 0.000 1.024 264 V CB -0.986 30.841 31.823 0.007 0.000 0.648 264 V HN 0.488 nan 8.190 nan 0.000 0.447 265 D N -0.048 120.339 120.400 -0.022 0.000 2.149 265 D HA -0.144 4.493 4.640 -0.005 0.000 0.198 265 D C 2.115 178.416 176.300 0.003 0.000 0.990 265 D CA 1.564 55.547 54.000 -0.028 0.000 0.839 265 D CB -0.134 40.666 40.800 0.000 0.000 0.948 265 D HN 0.395 nan 8.370 nan 0.000 0.460 266 A N -0.311 122.531 122.820 0.035 0.000 1.898 266 A HA -0.086 4.231 4.320 -0.005 0.000 0.216 266 A C 2.528 180.183 177.584 0.118 0.000 1.181 266 A CA 1.397 53.489 52.037 0.091 0.000 0.620 266 A CB -0.723 18.276 19.000 -0.002 0.000 0.819 266 A HN 0.182 nan 8.150 nan 0.000 0.442 267 V N 1.189 121.126 119.914 0.039 0.000 2.295 267 V HA -0.287 3.830 4.120 -0.005 0.000 0.246 267 V C 2.733 178.817 176.094 -0.018 0.000 1.049 267 V CA 2.443 64.776 62.300 0.056 0.000 1.024 267 V CB -0.952 30.922 31.823 0.086 0.000 0.648 267 V HN 0.851 nan 8.190 nan 0.000 0.447 268 R N 0.608 120.968 120.500 -0.232 0.000 2.152 268 R HA -0.069 4.268 4.340 -0.005 0.000 0.232 268 R C 1.957 178.163 176.300 -0.157 0.000 1.117 268 R CA 1.981 57.740 56.100 -0.568 0.000 0.981 268 R CB -0.995 28.772 30.300 -0.888 0.000 0.870 268 R HN 0.375 nan 8.270 nan 0.000 0.451 269 S N -0.921 114.747 115.700 -0.053 0.000 2.470 269 S HA 0.097 4.564 4.470 -0.005 0.000 0.225 269 S C 0.571 175.064 174.600 -0.179 0.000 1.006 269 S CA 0.509 58.656 58.200 -0.089 0.000 0.934 269 S CB -0.098 63.048 63.200 -0.090 0.000 0.778 269 S HN 0.429 nan 8.310 nan 0.000 0.517 270 Y N 0.423 120.732 120.300 0.014 0.000 2.430 270 Y HA 0.497 5.044 4.550 -0.005 0.000 0.254 270 Y C 0.951 176.910 175.900 0.099 0.000 1.088 270 Y CA -0.491 57.635 58.100 0.044 0.000 1.267 270 Y CB 0.248 38.712 38.460 0.007 0.000 1.204 270 Y HN 0.101 nan 8.280 nan 0.000 0.515 271 A N 2.508 125.485 122.820 0.261 0.000 2.350 271 A HA 0.260 4.577 4.320 -0.005 0.000 0.293 271 A C -1.643 176.133 177.584 0.319 0.000 1.231 271 A CA -1.304 50.907 52.037 0.290 0.000 0.883 271 A CB 0.066 19.276 19.000 0.349 0.000 1.133 271 A HN 0.060 nan 8.150 nan 0.000 0.533 272 P HA -0.164 nan 4.420 nan 0.000 0.216 272 P C 1.609 179.155 177.300 0.411 0.000 1.150 272 P CA 1.975 65.348 63.100 0.456 0.000 0.837 272 P CB 0.030 31.950 31.700 0.367 0.000 0.786 273 G N -1.261 107.748 108.800 0.347 0.000 2.470 273 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.220 273 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.220 273 G C 1.308 176.435 174.900 0.379 0.000 1.121 273 G CA 0.171 45.478 45.100 0.346 0.000 0.766 273 G HN 0.233 nan 8.290 nan 0.000 0.553 274 F N 0.770 120.863 119.950 0.239 0.000 2.220 274 F HA 0.257 4.781 4.527 -0.005 0.000 0.290 274 F C 2.373 178.119 175.800 -0.091 0.000 1.080 274 F CA 0.450 58.435 58.000 -0.023 0.000 1.318 274 F CB -0.053 38.836 39.000 -0.184 0.000 1.063 274 F HN 0.060 nan 8.300 nan 0.000 0.498 275 I N -0.505 120.013 120.570 -0.086 0.000 2.142 275 I HA -0.283 3.884 4.170 -0.005 0.000 0.240 275 I C 1.244 177.062 176.117 -0.498 0.000 1.078 275 I CA 1.447 62.516 61.300 -0.386 0.000 1.343 275 I CB -0.480 37.187 38.000 -0.555 0.000 1.046 275 I HN -0.011 nan 8.210 nan 0.000 0.405 276 F N 0.322 120.241 119.950 -0.052 0.000 2.701 276 F HA 0.235 4.759 4.527 -0.005 0.000 0.295 276 F C 0.758 176.531 175.800 -0.044 0.000 1.165 276 F CA 0.043 58.020 58.000 -0.038 0.000 1.399 276 F CB -0.031 38.971 39.000 0.004 0.000 0.996 276 F HN -0.157 nan 8.300 nan 0.000 0.513 277 S N -0.753 114.948 115.700 0.002 0.000 2.541 277 S HA 0.422 4.889 4.470 -0.005 0.000 0.280 277 S C -0.077 174.474 174.600 -0.083 0.000 1.112 277 S CA -0.568 57.633 58.200 0.001 0.000 0.925 277 S CB 0.961 64.189 63.200 0.046 0.000 1.067 277 S HN 0.002 nan 8.310 nan 0.000 0.479 278 T N 3.573 118.106 114.554 -0.035 0.000 2.934 278 T HA 0.174 4.521 4.350 -0.005 0.000 0.306 278 T C 0.642 175.308 174.700 -0.056 0.000 1.042 278 T CA 0.180 62.252 62.100 -0.047 0.000 1.145 278 T CB 0.124 68.990 68.868 -0.004 0.000 0.982 278 T HN 0.783 nan 8.240 nan 0.000 0.544 279 S N 3.632 119.275 115.700 -0.096 0.000 2.593 279 S HA 0.335 4.802 4.470 -0.005 0.000 0.269 279 S C 0.351 175.026 174.600 0.124 0.000 1.334 279 S CA -1.052 57.105 58.200 -0.072 0.000 1.015 279 S CB 0.164 63.194 63.200 -0.284 0.000 0.912 279 S HN 0.569 nan 8.310 nan 0.000 0.541 280 L N 1.956 123.331 121.223 0.252 0.000 2.543 280 L HA 0.181 4.518 4.340 -0.005 0.000 0.285 280 L C -2.053 174.950 176.870 0.221 0.000 1.236 280 L CA -1.469 53.517 54.840 0.243 0.000 0.871 280 L CB -0.150 42.037 42.059 0.215 0.000 1.121 280 L HN 0.508 nan 8.230 nan 0.000 0.501 281 P HA 0.033 nan 4.420 nan 0.000 0.265 281 P C -2.039 175.207 177.300 -0.089 0.000 1.193 281 P CA -0.973 62.136 63.100 0.015 0.000 0.765 281 P CB 0.280 31.965 31.700 -0.025 0.000 0.823 282 P HA -0.272 nan 4.420 nan 0.000 0.216 282 P C 1.263 178.296 177.300 -0.445 0.000 1.154 282 P CA 2.052 64.917 63.100 -0.391 0.000 0.865 282 P CB -0.335 31.057 31.700 -0.514 0.000 0.789 283 A N -0.598 122.026 122.820 -0.326 0.000 1.940 283 A HA -0.201 4.116 4.320 -0.005 0.000 0.219 283 A C 2.111 179.610 177.584 -0.143 0.000 1.176 283 A CA 1.543 53.438 52.037 -0.237 0.000 0.631 283 A CB -1.452 17.441 19.000 -0.178 0.000 0.814 283 A HN 0.059 nan 8.150 nan 0.000 0.446 284 I N -0.188 120.322 120.570 -0.101 0.000 2.202 284 I HA -0.201 3.966 4.170 -0.005 0.000 0.242 284 I C 2.939 179.042 176.117 -0.024 0.000 1.091 284 I CA 1.388 62.675 61.300 -0.022 0.000 1.368 284 I CB -1.673 36.359 38.000 0.053 0.000 1.058 284 I HN 0.360 nan 8.210 nan 0.000 0.410 285 A N 0.929 123.698 122.820 -0.086 0.000 1.902 285 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 285 A C 2.586 180.154 177.584 -0.026 0.000 1.181 285 A CA 1.973 53.956 52.037 -0.089 0.000 0.623 285 A CB -0.759 18.092 19.000 -0.249 0.000 0.818 285 A HN 0.408 nan 8.150 nan 0.000 0.443 286 A N -0.371 122.440 122.820 -0.015 0.000 1.858 286 A HA 0.107 4.424 4.320 -0.005 0.000 0.216 286 A C 2.475 180.069 177.584 0.017 0.000 1.190 286 A CA 2.045 54.121 52.037 0.066 0.000 0.617 286 A CB -1.540 17.483 19.000 0.037 0.000 0.827 286 A HN 0.762 nan 8.150 nan 0.000 0.443 287 G N -0.512 108.280 108.800 -0.013 0.000 2.446 287 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.217 287 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.217 287 G C 1.787 176.688 174.900 0.002 0.000 1.168 287 G CA 1.809 46.905 45.100 -0.006 0.000 0.771 287 G HN 0.867 nan 8.290 nan 0.000 0.551 288 A N 0.056 122.878 122.820 0.002 0.000 1.877 288 A HA -0.116 4.201 4.320 -0.005 0.000 0.216 288 A C 2.309 179.834 177.584 -0.098 0.000 1.186 288 A CA 2.110 54.136 52.037 -0.019 0.000 0.620 288 A CB -0.579 18.422 19.000 0.001 0.000 0.822 288 A HN 0.471 nan 8.150 nan 0.000 0.443 289 Q N -0.662 119.092 119.800 -0.077 0.000 2.050 289 Q HA -0.152 4.185 4.340 -0.005 0.000 0.202 289 Q C 2.252 178.203 176.000 -0.081 0.000 0.980 289 Q CA 1.615 57.358 55.803 -0.100 0.000 0.840 289 Q CB -0.344 28.362 28.738 -0.053 0.000 0.898 289 Q HN 0.617 nan 8.270 nan 0.000 0.424 290 A N -0.021 122.778 122.820 -0.035 0.000 1.908 290 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 290 A C 2.176 179.758 177.584 -0.004 0.000 1.181 290 A CA 1.892 53.922 52.037 -0.011 0.000 0.627 290 A CB -0.895 18.104 19.000 -0.001 0.000 0.818 290 A HN 0.447 nan 8.150 nan 0.000 0.445 291 S N -0.581 115.110 115.700 -0.014 0.000 2.368 291 S HA -0.098 4.370 4.470 -0.005 0.000 0.224 291 S C 1.896 176.542 174.600 0.078 0.000 1.029 291 S CA 1.341 59.572 58.200 0.052 0.000 0.988 291 S CB -0.498 62.771 63.200 0.115 0.000 0.838 291 S HN 0.487 nan 8.310 nan 0.000 0.462 292 I N 1.569 122.029 120.570 -0.184 0.000 2.179 292 I HA -0.167 4.000 4.170 -0.005 0.000 0.242 292 I C 2.783 178.840 176.117 -0.099 0.000 1.088 292 I CA 1.193 62.283 61.300 -0.351 0.000 1.357 292 I CB -0.517 37.121 38.000 -0.604 0.000 1.051 292 I HN 0.360 nan 8.210 nan 0.000 0.409 293 A N 0.552 123.328 122.820 -0.073 0.000 1.902 293 A HA -0.263 4.054 4.320 -0.005 0.000 0.217 293 A C 2.254 179.843 177.584 0.008 0.000 1.181 293 A CA 1.556 53.571 52.037 -0.037 0.000 0.623 293 A CB -1.011 17.975 19.000 -0.025 0.000 0.818 293 A HN 0.460 nan 8.150 nan 0.000 0.443 294 F N 0.607 120.507 119.950 -0.084 0.000 2.102 294 F HA -0.110 4.414 4.527 -0.005 0.000 0.298 294 F C 1.841 177.608 175.800 -0.054 0.000 1.105 294 F CA 1.695 59.640 58.000 -0.093 0.000 1.239 294 F CB -0.245 38.636 39.000 -0.198 0.000 0.991 294 F HN 0.123 nan 8.300 nan 0.000 0.474 295 L N 0.112 121.357 121.223 0.036 0.000 2.275 295 L HA -0.179 4.159 4.340 -0.005 0.000 0.215 295 L C 2.142 178.960 176.870 -0.087 0.000 1.119 295 L CA 1.082 55.913 54.840 -0.015 0.000 0.790 295 L CB -0.637 41.550 42.059 0.213 0.000 0.919 295 L HN 0.119 nan 8.230 nan 0.000 0.443 296 K N -0.293 120.056 120.400 -0.086 0.000 2.365 296 K HA -0.052 4.266 4.320 -0.005 0.000 0.199 296 K C 1.103 177.617 176.600 -0.143 0.000 1.045 296 K CA 0.787 57.016 56.287 -0.097 0.000 0.962 296 K CB -0.125 32.323 32.500 -0.087 0.000 0.759 296 K HN 0.437 nan 8.250 nan 0.000 0.469 297 T N -3.258 111.154 114.554 -0.237 0.000 2.862 297 T HA 0.383 4.730 4.350 -0.005 0.000 0.276 297 T C 1.330 175.883 174.700 -0.245 0.000 0.974 297 T CA -0.353 61.600 62.100 -0.245 0.000 0.966 297 T CB 1.694 70.369 68.868 -0.321 0.000 1.072 297 T HN 0.000 nan 8.240 nan 0.000 0.538 298 A N 0.345 123.058 122.820 -0.179 0.000 1.972 298 A HA -0.059 4.258 4.320 -0.005 0.000 0.219 298 A C 2.286 179.774 177.584 -0.160 0.000 1.169 298 A CA 1.190 53.146 52.037 -0.134 0.000 0.635 298 A CB -0.849 18.101 19.000 -0.085 0.000 0.810 298 A HN 0.868 nan 8.150 nan 0.000 0.446 299 E N -0.330 119.727 120.200 -0.239 0.000 2.106 299 E HA -0.119 4.228 4.350 -0.005 0.000 0.192 299 E C 2.189 178.591 176.600 -0.330 0.000 0.984 299 E CA 1.131 57.393 56.400 -0.229 0.000 0.806 299 E CB -0.810 28.764 29.700 -0.210 0.000 0.750 299 E HN 0.577 nan 8.360 nan 0.000 0.458 300 G N 1.124 109.544 108.800 -0.634 0.000 2.422 300 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.218 300 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.218 300 G C 1.625 176.433 174.900 -0.153 0.000 1.146 300 G CA 0.856 45.713 45.100 -0.405 0.000 0.769 300 G HN 0.217 nan 8.290 nan 0.000 0.547 301 Q N 0.740 120.450 119.800 -0.150 0.000 2.181 301 Q HA -0.038 4.300 4.340 -0.005 0.000 0.205 301 Q C 2.400 178.359 176.000 -0.068 0.000 0.980 301 Q CA 1.583 57.329 55.803 -0.095 0.000 0.862 301 Q CB -0.258 28.431 28.738 -0.083 0.000 0.905 301 Q HN 0.507 nan 8.270 nan 0.000 0.429 302 K N -0.470 119.898 120.400 -0.053 0.000 2.097 302 K HA -0.110 4.207 4.320 -0.005 0.000 0.206 302 K C 2.005 178.598 176.600 -0.011 0.000 1.049 302 K CA 1.308 57.583 56.287 -0.021 0.000 0.933 302 K CB -0.152 32.353 32.500 0.008 0.000 0.717 302 K HN 0.253 nan 8.250 nan 0.000 0.442 303 L N 0.354 121.585 121.223 0.013 0.000 2.072 303 L HA -0.138 4.199 4.340 -0.005 0.000 0.205 303 L C 2.499 179.343 176.870 -0.043 0.000 1.079 303 L CA 1.138 55.992 54.840 0.024 0.000 0.752 303 L CB -0.352 41.767 42.059 0.101 0.000 0.906 303 L HN 0.143 nan 8.230 nan 0.000 0.436 304 R N 0.114 120.570 120.500 -0.075 0.000 2.083 304 R HA -0.178 4.160 4.340 -0.005 0.000 0.237 304 R C 1.928 178.151 176.300 -0.129 0.000 1.137 304 R CA 1.739 57.756 56.100 -0.139 0.000 0.951 304 R CB -0.432 29.769 30.300 -0.165 0.000 0.851 304 R HN 0.361 nan 8.270 nan 0.000 0.434 305 D N 0.429 120.772 120.400 -0.095 0.000 2.123 305 D HA -0.141 4.496 4.640 -0.005 0.000 0.196 305 D C 1.793 178.025 176.300 -0.113 0.000 0.992 305 D CA 1.597 55.548 54.000 -0.081 0.000 0.833 305 D CB -0.290 40.477 40.800 -0.055 0.000 0.954 305 D HN 0.265 nan 8.370 nan 0.000 0.455 306 A N 0.647 123.379 122.820 -0.147 0.000 1.898 306 A HA -0.224 4.094 4.320 -0.005 0.000 0.216 306 A C 2.140 179.473 177.584 -0.418 0.000 1.181 306 A CA 1.737 53.589 52.037 -0.308 0.000 0.620 306 A CB -0.692 18.161 19.000 -0.245 0.000 0.819 306 A HN 0.250 nan 8.150 nan 0.000 0.442 307 Q N -0.923 118.761 119.800 -0.193 0.000 2.061 307 Q HA -0.247 4.091 4.340 -0.005 0.000 0.204 307 Q C 2.193 178.178 176.000 -0.024 0.000 0.984 307 Q CA 1.737 57.497 55.803 -0.073 0.000 0.846 307 Q CB -0.180 28.522 28.738 -0.060 0.000 0.902 307 Q HN 0.648 nan 8.270 nan 0.000 0.421 308 Q N -0.090 119.678 119.800 -0.055 0.000 2.084 308 Q HA -0.180 4.157 4.340 -0.005 0.000 0.202 308 Q C 2.011 178.031 176.000 0.034 0.000 0.978 308 Q CA 1.394 57.203 55.803 0.010 0.000 0.844 308 Q CB -0.330 28.404 28.738 -0.006 0.000 0.898 308 Q HN 0.396 nan 8.270 nan 0.000 0.426 309 M N 0.086 119.676 119.600 -0.017 0.000 2.086 309 M HA -0.136 4.341 4.480 -0.005 0.000 0.261 309 M C 1.680 178.065 176.300 0.143 0.000 1.067 309 M CA 1.828 57.146 55.300 0.030 0.000 1.116 309 M CB -0.616 31.978 32.600 -0.010 0.000 1.348 309 M HN 0.269 nan 8.290 nan 0.000 0.407 310 H N -0.707 118.414 119.070 0.085 0.000 2.353 310 H HA -0.039 4.514 4.556 -0.005 0.000 0.300 310 H C 1.962 177.358 175.328 0.113 0.000 1.090 310 H CA 0.887 57.002 56.048 0.112 0.000 1.327 310 H CB -0.187 29.665 29.762 0.149 0.000 1.383 310 H HN 0.565 nan 8.280 nan 0.000 0.508 311 A N 1.598 124.560 122.820 0.238 0.000 1.883 311 A HA -0.223 4.095 4.320 -0.005 0.000 0.217 311 A C 2.216 179.871 177.584 0.119 0.000 1.186 311 A CA 1.677 53.821 52.037 0.177 0.000 0.624 311 A CB -0.474 18.633 19.000 0.178 0.000 0.822 311 A HN 0.284 nan 8.150 nan 0.000 0.444 312 K N -0.235 120.230 120.400 0.108 0.000 2.009 312 K HA -0.139 4.178 4.320 -0.005 0.000 0.210 312 K C 1.946 178.576 176.600 0.050 0.000 1.049 312 K CA 1.934 58.265 56.287 0.073 0.000 0.929 312 K CB -0.420 32.121 32.500 0.069 0.000 0.714 312 K HN 0.260 nan 8.250 nan 0.000 0.440 313 V N 1.841 121.798 119.914 0.072 0.000 2.287 313 V HA -0.271 3.846 4.120 -0.005 0.000 0.248 313 V C 2.431 178.522 176.094 -0.005 0.000 1.053 313 V CA 1.678 64.004 62.300 0.043 0.000 1.027 313 V CB -0.496 31.374 31.823 0.077 0.000 0.646 313 V HN 0.363 nan 8.190 nan 0.000 0.447 314 L N 0.183 121.410 121.223 0.006 0.000 2.012 314 L HA -0.203 4.135 4.340 -0.005 0.000 0.210 314 L C 2.406 179.196 176.870 -0.133 0.000 1.073 314 L CA 2.026 56.812 54.840 -0.090 0.000 0.748 314 L CB -0.781 41.232 42.059 -0.077 0.000 0.891 314 L HN 0.229 nan 8.230 nan 0.000 0.431 315 K N -1.138 119.221 120.400 -0.069 0.000 2.032 315 K HA -0.194 4.124 4.320 -0.005 0.000 0.209 315 K C 2.087 178.635 176.600 -0.087 0.000 1.048 315 K CA 2.111 58.354 56.287 -0.074 0.000 0.927 315 K CB -0.302 32.185 32.500 -0.023 0.000 0.712 315 K HN 0.376 nan 8.250 nan 0.000 0.441 316 M N 0.432 119.995 119.600 -0.062 0.000 2.080 316 M HA -0.176 4.301 4.480 -0.005 0.000 0.260 316 M C 2.137 178.376 176.300 -0.101 0.000 1.068 316 M CA 1.458 56.719 55.300 -0.066 0.000 1.109 316 M CB -0.288 32.287 32.600 -0.042 0.000 1.342 316 M HN 0.051 nan 8.290 nan 0.000 0.405 317 R N 0.376 120.803 120.500 -0.122 0.000 2.091 317 R HA -0.092 4.245 4.340 -0.005 0.000 0.238 317 R C 2.048 178.218 176.300 -0.216 0.000 1.136 317 R CA 1.298 57.299 56.100 -0.165 0.000 0.959 317 R CB -1.105 29.089 30.300 -0.176 0.000 0.856 317 R HN 0.314 nan 8.270 nan 0.000 0.437 318 L N 1.219 122.296 121.223 -0.244 0.000 2.109 318 L HA -0.034 4.303 4.340 -0.005 0.000 0.207 318 L C 2.151 178.884 176.870 -0.229 0.000 1.086 318 L CA 1.522 56.189 54.840 -0.288 0.000 0.760 318 L CB -0.676 41.179 42.059 -0.341 0.000 0.910 318 L HN 0.082 nan 8.230 nan 0.000 0.437 319 K N -0.492 119.806 120.400 -0.170 0.000 2.097 319 K HA -0.116 4.201 4.320 -0.005 0.000 0.206 319 K C 2.059 178.582 176.600 -0.128 0.000 1.049 319 K CA 1.319 57.526 56.287 -0.133 0.000 0.933 319 K CB -0.249 32.193 32.500 -0.096 0.000 0.717 319 K HN 0.284 nan 8.250 nan 0.000 0.442 320 A N 0.779 123.520 122.820 -0.131 0.000 2.070 320 A HA -0.123 4.194 4.320 -0.005 0.000 0.220 320 A C 1.898 179.399 177.584 -0.138 0.000 1.159 320 A CA 1.250 53.216 52.037 -0.119 0.000 0.656 320 A CB -0.282 18.651 19.000 -0.111 0.000 0.800 320 A HN 0.116 nan 8.150 nan 0.000 0.453 321 L N -1.588 119.524 121.223 -0.185 0.000 2.341 321 L HA 0.224 4.561 4.340 -0.005 0.000 0.214 321 L C 1.726 178.477 176.870 -0.198 0.000 1.115 321 L CA 1.366 56.079 54.840 -0.212 0.000 0.820 321 L CB -0.232 41.645 42.059 -0.304 0.000 0.944 321 L HN 0.594 nan 8.230 nan 0.000 0.452 322 G N -1.247 107.445 108.800 -0.180 0.000 2.140 322 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.211 322 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.211 322 G C 0.354 175.141 174.900 -0.188 0.000 1.013 322 G CA -0.217 44.796 45.100 -0.145 0.000 0.705 322 G HN 0.048 nan 8.290 nan 0.000 0.508 323 M N 0.733 120.177 119.600 -0.260 0.000 2.240 323 M HA 0.249 4.726 4.480 -0.005 0.000 0.333 323 M C -1.765 174.435 176.300 -0.165 0.000 1.110 323 M CA -1.637 53.478 55.300 -0.310 0.000 1.173 323 M CB 0.042 32.412 32.600 -0.383 0.000 1.458 323 M HN 0.063 nan 8.290 nan 0.000 0.458 324 P HA 0.245 nan 4.420 nan 0.000 0.238 324 P C -0.754 176.526 177.300 -0.034 0.000 1.794 324 P CA -0.072 63.006 63.100 -0.037 0.000 1.088 324 P CB -0.440 31.275 31.700 0.024 0.000 1.923 325 I N 3.826 124.360 120.570 -0.060 0.000 2.395 325 I HA 0.266 4.433 4.170 -0.005 0.000 0.289 325 I C 1.041 177.131 176.117 -0.045 0.000 1.023 325 I CA -0.874 60.396 61.300 -0.050 0.000 1.350 325 I CB 1.069 39.023 38.000 -0.075 0.000 1.409 325 I HN 0.173 nan 8.210 nan 0.000 0.507 326 I N 5.554 126.108 120.570 -0.027 0.000 2.307 326 I HA 0.128 4.295 4.170 -0.005 0.000 0.289 326 I C -0.208 175.859 176.117 -0.084 0.000 1.021 326 I CA -0.196 61.068 61.300 -0.061 0.000 1.224 326 I CB 1.010 39.015 38.000 0.008 0.000 1.376 326 I HN 0.436 nan 8.210 nan 0.000 0.470 327 D N 5.805 126.100 120.400 -0.175 0.000 2.472 327 D HA 0.200 4.837 4.640 -0.005 0.000 0.234 327 D C 0.514 176.709 176.300 -0.175 0.000 1.088 327 D CA -0.209 53.725 54.000 -0.109 0.000 0.882 327 D CB 0.542 41.305 40.800 -0.060 0.000 1.037 327 D HN 0.420 nan 8.370 nan 0.000 0.520 328 H N 2.411 121.526 119.070 0.075 0.000 2.529 328 H HA 0.247 4.800 4.556 -0.005 0.000 0.277 328 H C 1.236 176.705 175.328 0.235 0.000 1.004 328 H CA 0.561 56.688 56.048 0.132 0.000 1.167 328 H CB 0.868 30.701 29.762 0.119 0.000 1.445 328 H HN 0.680 nan 8.280 nan 0.000 0.554 329 G N 1.722 110.686 108.800 0.273 0.000 2.136 329 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.242 329 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.242 329 G C 0.578 175.760 174.900 0.469 0.000 0.989 329 G CA 0.567 45.855 45.100 0.314 0.000 0.682 329 G HN 0.581 nan 8.290 nan 0.000 0.522 330 S N -1.319 114.588 115.700 0.346 0.000 2.768 330 S HA 0.643 5.110 4.470 -0.005 0.000 0.300 330 S C 1.175 175.898 174.600 0.206 0.000 1.122 330 S CA 0.408 58.784 58.200 0.294 0.000 0.995 330 S CB 0.813 63.904 63.200 -0.182 0.000 1.195 330 S HN 1.127 nan 8.310 nan 0.000 0.547 331 H N -0.857 118.323 119.070 0.184 0.000 2.547 331 H HA 0.429 4.982 4.556 -0.004 0.000 0.272 331 H C 0.198 175.577 175.328 0.085 0.000 0.989 331 H CA 0.126 56.229 56.048 0.093 0.000 1.214 331 H CB -0.506 29.249 29.762 -0.012 0.000 1.389 331 H HN 0.389 nan 8.280 nan 0.000 0.577 332 I N 1.755 122.107 120.570 -0.363 0.000 2.395 332 I HA 0.134 4.302 4.170 -0.005 0.000 0.289 332 I C -0.556 175.549 176.117 -0.021 0.000 1.023 332 I CA -0.837 60.338 61.300 -0.208 0.000 1.350 332 I CB 1.940 39.738 38.000 -0.336 0.000 1.409 332 I HN 0.052 nan 8.210 nan 0.000 0.507 333 V N 8.077 128.036 119.914 0.076 0.000 2.276 333 V HA 0.274 4.391 4.120 -0.005 0.000 0.268 333 V C -2.387 173.804 176.094 0.162 0.000 1.032 333 V CA -1.509 60.861 62.300 0.117 0.000 0.810 333 V CB 0.722 32.627 31.823 0.137 0.000 1.060 333 V HN 0.562 nan 8.190 nan 0.000 0.446 334 P HA 0.371 nan 4.420 nan 0.000 0.292 334 P C -0.673 176.682 177.300 0.092 0.000 1.287 334 P CA -0.345 62.801 63.100 0.077 0.000 0.800 334 P CB 1.798 33.521 31.700 0.039 0.000 0.945 335 V N 4.601 124.585 119.914 0.116 0.000 2.326 335 V HA 0.184 4.302 4.120 -0.005 0.000 0.281 335 V C 0.205 176.347 176.094 0.080 0.000 1.015 335 V CA -0.765 61.596 62.300 0.102 0.000 0.823 335 V CB 1.718 33.640 31.823 0.164 0.000 1.009 335 V HN 0.254 nan 8.190 nan 0.000 0.436 336 V N 6.328 126.282 119.914 0.066 0.000 2.432 336 V HA 0.276 4.393 4.120 -0.005 0.000 0.271 336 V C 0.976 177.128 176.094 0.096 0.000 1.046 336 V CA -0.083 62.257 62.300 0.066 0.000 0.945 336 V CB 1.279 33.134 31.823 0.054 0.000 0.992 336 V HN 0.661 nan 8.190 nan 0.000 0.471 337 I N 3.175 123.804 120.570 0.099 0.000 2.628 337 I HA 0.212 4.379 4.170 -0.005 0.000 0.255 337 I C 2.007 178.199 176.117 0.124 0.000 1.119 337 I CA 1.563 62.941 61.300 0.130 0.000 1.448 337 I CB -0.986 37.066 38.000 0.086 0.000 1.133 337 I HN 0.928 nan 8.210 nan 0.000 0.438 338 G N 2.343 111.198 108.800 0.091 0.000 2.143 338 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.249 338 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.249 338 G C -0.522 174.424 174.900 0.077 0.000 0.981 338 G CA 0.442 45.589 45.100 0.077 0.000 0.665 338 G HN 0.511 nan 8.290 nan 0.000 0.528 339 D N -1.575 118.881 120.400 0.095 0.000 2.613 339 D HA 0.421 5.059 4.640 -0.005 0.000 0.230 339 D C -1.433 174.926 176.300 0.097 0.000 1.365 339 D CA -1.517 52.538 54.000 0.091 0.000 0.976 339 D CB 1.425 42.281 40.800 0.093 0.000 1.415 339 D HN 0.100 nan 8.370 nan 0.000 0.589 340 P HA -0.182 nan 4.420 nan 0.000 0.216 340 P C 1.425 178.778 177.300 0.088 0.000 1.150 340 P CA 0.520 63.669 63.100 0.082 0.000 0.837 340 P CB 0.474 32.226 31.700 0.087 0.000 0.786 341 V N -0.067 119.903 119.914 0.094 0.000 2.358 341 V HA -0.224 3.893 4.120 -0.005 0.000 0.246 341 V C 2.739 178.908 176.094 0.126 0.000 1.047 341 V CA 1.823 64.182 62.300 0.098 0.000 1.035 341 V CB -1.618 30.254 31.823 0.081 0.000 0.658 341 V HN 0.264 nan 8.190 nan 0.000 0.452 342 H N -0.187 118.891 119.070 0.013 0.000 2.462 342 H HA -0.110 4.443 4.556 -0.005 0.000 0.292 342 H C 2.303 177.632 175.328 0.000 0.000 1.049 342 H CA 1.486 57.528 56.048 -0.009 0.000 1.334 342 H CB 0.371 30.120 29.762 -0.023 0.000 1.404 342 H HN 0.436 nan 8.280 nan 0.000 0.544 343 T N 0.530 115.091 114.554 0.011 0.000 2.737 343 T HA -0.134 4.214 4.350 -0.005 0.000 0.265 343 T C 1.955 176.639 174.700 -0.026 0.000 1.038 343 T CA 1.194 63.271 62.100 -0.037 0.000 1.144 343 T CB -0.046 68.829 68.868 0.012 0.000 0.866 343 T HN 0.309 nan 8.240 nan 0.000 0.434 344 K N 1.041 121.454 120.400 0.022 0.000 2.057 344 K HA -0.056 4.261 4.320 -0.005 0.000 0.207 344 K C 2.519 179.135 176.600 0.027 0.000 1.049 344 K CA 1.230 57.541 56.287 0.038 0.000 0.931 344 K CB -0.314 32.228 32.500 0.071 0.000 0.714 344 K HN 0.284 nan 8.250 nan 0.000 0.440 345 A N 0.588 123.421 122.820 0.023 0.000 1.902 345 A HA -0.115 4.202 4.320 -0.005 0.000 0.217 345 A C 2.232 179.801 177.584 -0.026 0.000 1.181 345 A CA 1.635 53.686 52.037 0.023 0.000 0.623 345 A CB -0.629 18.412 19.000 0.070 0.000 0.818 345 A HN 0.173 nan 8.150 nan 0.000 0.443 346 V N -0.409 119.433 119.914 -0.120 0.000 2.343 346 V HA -0.211 3.906 4.120 -0.005 0.000 0.247 346 V C 2.827 178.920 176.094 -0.002 0.000 1.051 346 V CA 2.305 64.532 62.300 -0.122 0.000 1.036 346 V CB -0.772 30.914 31.823 -0.229 0.000 0.654 346 V HN 0.677 nan 8.190 nan 0.000 0.451 347 S N -0.232 115.464 115.700 -0.006 0.000 2.368 347 S HA -0.248 4.219 4.470 -0.005 0.000 0.225 347 S C 1.770 176.394 174.600 0.039 0.000 1.030 347 S CA 1.968 60.178 58.200 0.016 0.000 0.999 347 S CB -0.446 62.754 63.200 -0.000 0.000 0.844 347 S HN 0.639 nan 8.310 nan 0.000 0.459 348 D N 0.626 121.050 120.400 0.040 0.000 2.178 348 D HA -0.053 4.584 4.640 -0.005 0.000 0.202 348 D C 1.863 178.204 176.300 0.067 0.000 0.974 348 D CA 0.960 54.988 54.000 0.047 0.000 0.841 348 D CB -0.316 40.525 40.800 0.068 0.000 0.953 348 D HN 0.460 nan 8.370 nan 0.000 0.478 349 M N -0.176 119.473 119.600 0.083 0.000 2.156 349 M HA -0.063 4.415 4.480 -0.005 0.000 0.264 349 M C 1.939 178.364 176.300 0.208 0.000 1.067 349 M CA 0.969 56.341 55.300 0.120 0.000 1.131 349 M CB 0.084 32.755 32.600 0.119 0.000 1.368 349 M HN -0.054 nan 8.290 nan 0.000 0.416 350 L N -0.138 121.220 121.223 0.224 0.000 2.042 350 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 350 L C 2.385 179.395 176.870 0.234 0.000 1.076 350 L CA 0.866 55.887 54.840 0.302 0.000 0.749 350 L CB -0.722 41.456 42.059 0.198 0.000 0.893 350 L HN 0.380 nan 8.230 nan 0.000 0.432 351 L N -0.428 120.852 121.223 0.095 0.000 1.988 351 L HA -0.175 4.162 4.340 -0.005 0.000 0.207 351 L C 2.834 179.715 176.870 0.019 0.000 1.071 351 L CA 2.253 57.066 54.840 -0.046 0.000 0.744 351 L CB -0.624 41.233 42.059 -0.337 0.000 0.893 351 L HN 0.365 nan 8.230 nan 0.000 0.433 352 S N -1.739 114.007 115.700 0.077 0.000 2.387 352 S HA -0.115 4.352 4.470 -0.005 0.000 0.226 352 S C 1.568 176.226 174.600 0.097 0.000 1.026 352 S CA 1.159 59.486 58.200 0.211 0.000 0.972 352 S CB -0.543 62.789 63.200 0.220 0.000 0.814 352 S HN 0.504 nan 8.310 nan 0.000 0.477 353 D N -0.082 120.294 120.400 -0.039 0.000 2.277 353 D HA 0.156 4.793 4.640 -0.005 0.000 0.209 353 D C 0.774 176.797 176.300 -0.461 0.000 0.970 353 D CA 0.835 54.639 54.000 -0.326 0.000 0.874 353 D CB -0.105 40.299 40.800 -0.659 0.000 0.982 353 D HN 0.591 nan 8.370 nan 0.000 0.504 354 Y N -0.848 119.523 120.300 0.117 0.000 2.453 354 Y HA 0.353 4.900 4.550 -0.005 0.000 0.247 354 Y C 1.627 177.615 175.900 0.145 0.000 1.124 354 Y CA -0.012 58.161 58.100 0.122 0.000 1.243 354 Y CB 0.762 39.291 38.460 0.114 0.000 1.213 354 Y HN -0.040 nan 8.280 nan 0.000 0.523 355 G N 1.030 109.979 108.800 0.249 0.000 2.179 355 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.257 355 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.257 355 G C -0.340 174.725 174.900 0.275 0.000 1.010 355 G CA 0.357 45.600 45.100 0.238 0.000 0.736 355 G HN 0.145 nan 8.290 nan 0.000 0.513 356 V N 0.864 120.955 119.914 0.295 0.000 2.370 356 V HA 0.492 4.609 4.120 -0.005 0.000 0.279 356 V C -0.112 176.163 176.094 0.302 0.000 1.029 356 V CA -0.996 61.519 62.300 0.358 0.000 0.870 356 V CB 1.368 33.361 31.823 0.284 0.000 0.984 356 V HN 0.339 nan 8.190 nan 0.000 0.451 357 Y N 5.901 126.309 120.300 0.180 0.000 2.417 357 Y HA 0.647 5.194 4.550 -0.005 0.000 0.336 357 Y C -0.477 175.460 175.900 0.062 0.000 0.961 357 Y CA -1.217 56.900 58.100 0.028 0.000 1.215 357 Y CB 1.559 39.988 38.460 -0.052 0.000 1.120 357 Y HN 0.361 nan 8.280 nan 0.000 0.499 358 V N 7.910 127.643 119.914 -0.303 0.000 2.445 358 V HA 0.331 4.448 4.120 -0.005 0.000 0.283 358 V C -0.814 175.027 176.094 -0.421 0.000 1.014 358 V CA -0.574 61.417 62.300 -0.515 0.000 0.852 358 V CB 1.203 32.675 31.823 -0.585 0.000 1.021 358 V HN 0.803 nan 8.190 nan 0.000 0.435 359 Q N 8.937 128.422 119.800 -0.524 0.000 2.300 359 Q HA 0.303 4.640 4.340 -0.005 0.000 0.280 359 Q C -2.333 173.591 176.000 -0.127 0.000 1.033 359 Q CA -0.820 54.874 55.803 -0.182 0.000 0.903 359 Q CB 1.094 29.763 28.738 -0.115 0.000 1.195 359 Q HN 0.553 nan 8.270 nan 0.000 0.386 360 P HA 0.077 nan 4.420 nan 0.000 0.271 360 P C -0.901 176.392 177.300 -0.013 0.000 1.226 360 P CA 0.435 63.518 63.100 -0.028 0.000 0.765 360 P CB 0.413 32.121 31.700 0.013 0.000 0.835 361 I N 4.234 124.788 120.570 -0.027 0.000 2.321 361 I HA 0.267 4.434 4.170 -0.005 0.000 0.291 361 I C 0.707 176.835 176.117 0.018 0.000 0.998 361 I CA -0.371 60.922 61.300 -0.012 0.000 1.227 361 I CB 0.891 38.870 38.000 -0.035 0.000 1.368 361 I HN 0.413 nan 8.210 nan 0.000 0.466 362 N N 5.849 124.569 118.700 0.033 0.000 3.038 362 N HA 0.385 5.122 4.740 -0.005 0.000 0.307 362 N C -0.766 174.792 175.510 0.080 0.000 1.441 362 N CA -0.882 52.212 53.050 0.073 0.000 0.772 362 N CB 0.447 38.987 38.487 0.089 0.000 1.651 362 N HN 0.267 nan 8.380 nan 0.000 0.593 363 F N 1.209 121.163 119.950 0.006 0.000 2.607 363 F HA 0.262 4.788 4.527 -0.001 0.000 0.374 363 F C -1.386 174.414 175.800 0.001 0.000 1.104 363 F CA -1.316 56.685 58.000 0.001 0.000 1.296 363 F CB 0.687 39.688 39.000 0.002 0.000 1.085 363 F HN 0.460 nan 8.300 nan 0.000 0.584 364 P HA 0.045 nan 4.420 nan 0.000 0.257 364 P C 0.764 177.725 177.300 -0.565 0.000 1.281 364 P CA 0.510 62.806 63.100 -1.339 0.000 0.826 364 P CB 0.078 31.133 31.700 -1.076 0.000 1.237 365 T N -0.457 113.932 114.554 -0.275 0.000 2.857 365 T HA 0.032 4.379 4.350 -0.005 0.000 0.266 365 T C 1.096 175.749 174.700 -0.078 0.000 1.048 365 T CA 1.049 63.070 62.100 -0.131 0.000 1.139 365 T CB -0.213 68.620 68.868 -0.060 0.000 0.874 365 T HN 0.086 nan 8.240 nan 0.000 0.455 366 V N -1.785 118.106 119.914 -0.038 0.000 3.040 366 V HA 0.669 4.787 4.120 -0.005 0.000 0.312 366 V C -3.233 172.940 176.094 0.131 0.000 1.115 366 V CA -3.356 58.958 62.300 0.023 0.000 0.998 366 V CB 1.860 33.699 31.823 0.026 0.000 1.042 366 V HN -0.198 nan 8.190 nan 0.000 0.433 367 P HA 0.271 nan 4.420 nan 0.000 0.269 367 P C -0.398 177.005 177.300 0.172 0.000 1.209 367 P CA -0.127 63.093 63.100 0.200 0.000 0.776 367 P CB 0.288 32.038 31.700 0.084 0.000 0.876 368 R N 1.552 122.125 120.500 0.122 0.000 2.638 368 R HA 0.229 4.567 4.340 -0.005 0.000 0.268 368 R C 1.481 177.792 176.300 0.018 0.000 1.006 368 R CA 1.302 57.410 56.100 0.013 0.000 1.088 368 R CB -0.721 29.489 30.300 -0.151 0.000 0.950 368 R HN 0.892 nan 8.270 nan 0.000 0.419 369 G N 0.992 109.809 108.800 0.027 0.000 2.179 369 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.260 369 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.260 369 G C 0.572 175.496 174.900 0.039 0.000 0.977 369 G CA 0.745 45.862 45.100 0.028 0.000 0.641 369 G HN 0.708 nan 8.290 nan 0.000 0.533 370 T N -1.474 113.109 114.554 0.048 0.000 3.266 370 T HA 0.558 4.906 4.350 -0.005 0.000 0.278 370 T C 0.264 174.994 174.700 0.049 0.000 1.010 370 T CA 0.335 62.462 62.100 0.045 0.000 0.909 370 T CB 0.691 69.580 68.868 0.035 0.000 1.122 370 T HN 0.297 nan 8.240 nan 0.000 0.536 371 E N 2.622 122.857 120.200 0.058 0.000 2.398 371 E HA 0.496 4.843 4.350 -0.005 0.000 0.263 371 E C 0.522 177.147 176.600 0.042 0.000 1.046 371 E CA -0.098 56.334 56.400 0.054 0.000 0.908 371 E CB 0.533 30.271 29.700 0.064 0.000 0.963 371 E HN 0.728 nan 8.360 nan 0.000 0.431 372 R N 1.071 121.583 120.500 0.020 0.000 2.728 372 R HA 0.460 4.797 4.340 -0.005 0.000 0.274 372 R C -1.413 174.861 176.300 -0.044 0.000 1.030 372 R CA -0.898 55.206 56.100 0.006 0.000 0.876 372 R CB 0.639 30.944 30.300 0.008 0.000 1.259 372 R HN 0.342 nan 8.270 nan 0.000 0.468 373 L N 1.412 122.594 121.223 -0.067 0.000 2.289 373 L HA 0.564 4.901 4.340 -0.005 0.000 0.285 373 L C 0.073 176.788 176.870 -0.259 0.000 1.049 373 L CA -0.788 53.920 54.840 -0.220 0.000 0.804 373 L CB 1.467 43.371 42.059 -0.258 0.000 1.195 373 L HN 0.582 nan 8.230 nan 0.000 0.428 374 R N 3.412 123.699 120.500 -0.354 0.000 2.358 374 R HA 0.406 4.743 4.340 -0.005 0.000 0.309 374 R C -1.383 174.744 176.300 -0.288 0.000 1.026 374 R CA -0.552 55.416 56.100 -0.220 0.000 0.909 374 R CB 0.637 30.863 30.300 -0.122 0.000 1.153 374 R HN 0.319 nan 8.270 nan 0.000 0.515 375 F N 1.971 121.919 119.950 -0.003 0.000 2.412 375 F HA 0.197 4.721 4.527 -0.005 0.000 0.348 375 F C 1.100 176.966 175.800 0.111 0.000 1.102 375 F CA -0.075 57.959 58.000 0.056 0.000 1.196 375 F CB 1.919 40.916 39.000 -0.005 0.000 1.144 375 F HN 0.377 nan 8.300 nan 0.000 0.541 376 T N 1.556 116.310 114.554 0.333 0.000 3.401 376 T HA 0.330 4.677 4.350 -0.005 0.000 0.341 376 T C -2.856 172.001 174.700 0.262 0.000 1.674 376 T CA -2.243 60.055 62.100 0.330 0.000 1.600 376 T CB 0.188 69.251 68.868 0.324 0.000 0.974 376 T HN 0.171 nan 8.240 nan 0.000 0.672 377 P HA 0.248 nan 4.420 nan 0.000 0.268 377 P C -0.001 177.474 177.300 0.291 0.000 1.204 377 P CA 0.161 63.359 63.100 0.164 0.000 0.768 377 P CB 1.109 32.996 31.700 0.312 0.000 0.842 378 S N 2.588 118.556 115.700 0.446 0.000 2.715 378 S HA 0.615 5.082 4.470 -0.005 0.000 0.307 378 S C -2.129 172.727 174.600 0.428 0.000 1.119 378 S CA -1.698 56.750 58.200 0.413 0.000 0.937 378 S CB 1.382 64.814 63.200 0.386 0.000 1.150 378 S HN 0.116 nan 8.310 nan 0.000 0.521 379 P HA -0.024 nan 4.420 nan 0.000 0.222 379 P C 1.542 179.007 177.300 0.275 0.000 1.147 379 P CA 1.113 64.341 63.100 0.213 0.000 0.790 379 P CB -0.473 31.287 31.700 0.099 0.000 0.780 380 V N -4.445 115.555 119.914 0.144 0.000 3.306 380 V HA 0.014 4.131 4.120 -0.005 0.000 0.264 380 V C 0.610 176.607 176.094 -0.162 0.000 1.149 380 V CA 0.651 62.945 62.300 -0.010 0.000 1.143 380 V CB -2.080 29.706 31.823 -0.061 0.000 0.767 380 V HN 0.072 nan 8.190 nan 0.000 0.476 381 H N 2.860 121.916 119.070 -0.024 0.000 2.982 381 H HA 0.403 4.956 4.556 -0.004 0.000 0.261 381 H C 0.204 175.359 175.328 -0.287 0.000 1.603 381 H CA -0.340 55.598 56.048 -0.184 0.000 1.398 381 H CB -0.365 29.205 29.762 -0.319 0.000 1.693 381 H HN 0.725 nan 8.280 nan 0.000 0.535 382 D N 0.578 120.902 120.400 -0.126 0.000 2.352 382 D HA -0.088 4.549 4.640 -0.005 0.000 0.238 382 D C 1.225 177.429 176.300 -0.160 0.000 1.286 382 D CA -0.414 53.472 54.000 -0.189 0.000 0.923 382 D CB 0.923 41.706 40.800 -0.028 0.000 1.146 382 D HN 0.312 nan 8.370 nan 0.000 0.471 383 L N -0.653 120.502 121.223 -0.113 0.000 2.127 383 L HA -0.174 4.163 4.340 -0.005 0.000 0.211 383 L C 2.270 179.158 176.870 0.029 0.000 1.089 383 L CA 1.376 56.198 54.840 -0.030 0.000 0.757 383 L CB -0.551 41.516 42.059 0.013 0.000 0.899 383 L HN 0.428 nan 8.230 nan 0.000 0.434 384 K N -0.395 120.031 120.400 0.043 0.000 2.155 384 K HA -0.130 4.187 4.320 -0.005 0.000 0.203 384 K C 2.139 178.809 176.600 0.117 0.000 1.052 384 K CA 0.937 57.267 56.287 0.072 0.000 0.948 384 K CB -0.062 32.474 32.500 0.061 0.000 0.728 384 K HN 0.410 nan 8.250 nan 0.000 0.448 385 Q N 0.553 120.441 119.800 0.148 0.000 2.137 385 Q HA -0.030 4.307 4.340 -0.005 0.000 0.198 385 Q C 2.197 178.433 176.000 0.394 0.000 0.960 385 Q CA 0.972 56.946 55.803 0.285 0.000 0.847 385 Q CB -0.065 28.842 28.738 0.283 0.000 0.915 385 Q HN 0.341 nan 8.270 nan 0.000 0.448 386 I N 1.210 121.956 120.570 0.293 0.000 2.226 386 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 386 I C 1.994 178.117 176.117 0.010 0.000 1.100 386 I CA 1.224 62.622 61.300 0.164 0.000 1.374 386 I CB -0.223 37.829 38.000 0.087 0.000 1.057 386 I HN 0.142 nan 8.210 nan 0.000 0.413 387 D N 0.881 121.313 120.400 0.053 0.000 2.097 387 D HA -0.134 4.503 4.640 -0.005 0.000 0.195 387 D C 2.218 178.592 176.300 0.125 0.000 0.989 387 D CA 1.578 55.614 54.000 0.061 0.000 0.827 387 D CB -0.294 40.569 40.800 0.104 0.000 0.966 387 D HN 0.276 nan 8.370 nan 0.000 0.456 388 G N 0.465 109.350 108.800 0.142 0.000 2.446 388 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.217 388 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.217 388 G C 1.555 176.495 174.900 0.066 0.000 1.168 388 G CA 1.007 46.196 45.100 0.149 0.000 0.771 388 G HN 0.348 nan 8.290 nan 0.000 0.551 389 L N 0.942 122.149 121.223 -0.026 0.000 1.994 389 L HA -0.037 4.301 4.340 -0.005 0.000 0.208 389 L C 2.912 179.580 176.870 -0.337 0.000 1.071 389 L CA 1.668 56.335 54.840 -0.288 0.000 0.745 389 L CB -0.768 40.835 42.059 -0.759 0.000 0.892 389 L HN 0.085 nan 8.230 nan 0.000 0.431 390 V N -0.185 119.529 119.914 -0.333 0.000 2.343 390 V HA -0.315 3.802 4.120 -0.005 0.000 0.247 390 V C 2.630 178.526 176.094 -0.329 0.000 1.051 390 V CA 1.929 64.004 62.300 -0.374 0.000 1.036 390 V CB -1.096 30.506 31.823 -0.367 0.000 0.654 390 V HN 0.577 nan 8.190 nan 0.000 0.451 391 H N 0.238 119.207 119.070 -0.168 0.000 2.321 391 H HA -0.110 4.443 4.556 -0.005 0.000 0.300 391 H C 2.401 177.614 175.328 -0.192 0.000 1.087 391 H CA 1.864 57.834 56.048 -0.130 0.000 1.319 391 H CB -0.400 29.322 29.762 -0.067 0.000 1.379 391 H HN 0.455 nan 8.280 nan 0.000 0.501 392 A N 1.107 123.837 122.820 -0.149 0.000 1.908 392 A HA -0.186 4.132 4.320 -0.005 0.000 0.218 392 A C 2.667 179.970 177.584 -0.468 0.000 1.181 392 A CA 1.740 53.457 52.037 -0.534 0.000 0.627 392 A CB -0.612 18.106 19.000 -0.470 0.000 0.818 392 A HN 0.283 nan 8.150 nan 0.000 0.445 393 M N -1.038 118.398 119.600 -0.274 0.000 2.175 393 M HA -0.141 4.336 4.480 -0.005 0.000 0.264 393 M C 1.937 178.197 176.300 -0.066 0.000 1.063 393 M CA 1.926 57.135 55.300 -0.152 0.000 1.119 393 M CB -0.682 31.742 32.600 -0.292 0.000 1.377 393 M HN 0.484 nan 8.290 nan 0.000 0.415 394 D N 0.912 121.229 120.400 -0.138 0.000 2.084 394 D HA -0.109 4.528 4.640 -0.005 0.000 0.194 394 D C 2.003 178.337 176.300 0.057 0.000 0.990 394 D CA 1.269 55.229 54.000 -0.066 0.000 0.826 394 D CB -0.111 40.626 40.800 -0.105 0.000 0.971 394 D HN 0.238 nan 8.370 nan 0.000 0.453 395 L N -0.182 121.054 121.223 0.022 0.000 2.042 395 L HA -0.167 4.170 4.340 -0.005 0.000 0.210 395 L C 2.433 179.384 176.870 0.134 0.000 1.076 395 L CA 0.560 55.446 54.840 0.077 0.000 0.749 395 L CB -0.382 41.717 42.059 0.066 0.000 0.893 395 L HN 0.203 nan 8.230 nan 0.000 0.432 396 L N -1.076 120.212 121.223 0.108 0.000 2.093 396 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 396 L C 1.051 178.051 176.870 0.217 0.000 1.085 396 L CA 1.389 56.345 54.840 0.194 0.000 0.755 396 L CB -0.479 41.695 42.059 0.193 0.000 0.904 396 L HN 0.177 nan 8.230 nan 0.000 0.435 397 W N -0.040 121.258 121.300 -0.003 0.000 1.606 397 W HA 0.397 5.054 4.660 -0.005 0.000 0.455 397 W C 0.518 177.050 176.519 0.023 0.000 0.711 397 W CA 0.195 57.549 57.345 0.015 0.000 1.876 397 W CB 0.090 29.546 29.460 -0.006 0.000 1.776 397 W HN 0.349 nan 8.180 nan 0.000 0.229 398 A N 2.386 125.295 122.820 0.148 0.000 1.713 398 A HA 0.303 4.620 4.320 -0.005 0.000 0.164 398 A C 0.551 178.175 177.584 0.066 0.000 1.618 398 A CA 0.385 52.488 52.037 0.111 0.000 1.267 398 A CB 0.218 19.284 19.000 0.111 0.000 1.054 398 A HN 0.424 nan 8.150 nan 0.000 0.713 399 R N 0.000 120.539 120.500 0.065 0.000 2.786 399 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 399 R CA 0.000 56.123 56.100 0.038 0.000 0.921 399 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 399 R HN 0.000 nan 8.270 nan 0.000 0.535