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 1h6l_1_A DATA FIRST_RESID 29 DATA SEQUENCE KLSDPYHFTV NAAAETEPVD TAGDAADDPA IWLDPKNPQN SKLITTNKKS DATA SEQUENCE GLAVYSLEGK MLHSYHTGKL NNVDIRYDFP LNGKKVDIAA ASNRSEGKNT DATA SEQUENCE IEIYAIDGKN GTLQSITDPN RPIASAIDEV YGFSLYHSQK TGKYYAMVTG DATA SEQUENCE KEGEFEQYEL NADKNGYISG KKVRAFKMNS QTEGMAADDE YGSLYIAEED DATA SEQUENCE EAIWKFSAEP DGGSNGTVID RADGRHLTPD IEGLTIYYAA DGKGYLLASS DATA SEQUENCE QGNSSYAIYE RQGQNKYVAD FQITDGPETD GTSDTDGIDV LGFGLGPEYP DATA SEQUENCE FGLFVAQNGE NIDHGQKANQ NFKMVPWERI ADKIGFHPQV NKQVDPRKMT DATA SEQUENCE DRS 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.518 176.600 -0.136 0.000 0.988 29 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 29 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 30 L N 1.464 122.566 121.223 -0.200 0.000 2.439 30 L HA 0.320 4.072 4.340 -0.981 0.000 0.261 30 L C 0.654 177.443 176.870 -0.135 0.000 1.153 30 L CA -0.349 54.304 54.840 -0.312 0.000 0.808 30 L CB 1.163 42.907 42.059 -0.526 0.000 1.126 30 L HN -0.019 nan 8.230 nan 0.000 0.460 31 S N -0.128 115.532 115.700 -0.066 0.000 2.614 31 S HA 0.129 4.010 4.470 -0.981 0.000 0.265 31 S C -0.484 174.210 174.600 0.157 0.000 1.303 31 S CA -0.441 57.802 58.200 0.070 0.000 1.000 31 S CB 0.931 64.207 63.200 0.126 0.000 0.935 31 S HN 0.513 nan 8.310 nan 0.000 0.551 32 D N 2.063 122.557 120.400 0.156 0.000 2.462 32 D HA 0.432 4.484 4.640 -0.981 0.000 0.245 32 D C -2.111 174.257 176.300 0.113 0.000 1.122 32 D CA -1.548 52.578 54.000 0.211 0.000 0.864 32 D CB 0.828 41.741 40.800 0.188 0.000 1.098 32 D HN 0.246 nan 8.370 nan 0.000 0.541 33 P HA 0.323 nan 4.420 nan 0.000 0.280 33 P C -1.364 175.942 177.300 0.011 0.000 1.272 33 P CA -0.599 62.542 63.100 0.067 0.000 0.819 33 P CB 1.182 32.819 31.700 -0.105 0.000 1.122 34 Y N 0.685 120.901 120.300 -0.140 0.000 2.327 34 Y HA 0.281 4.242 4.550 -0.982 0.000 0.325 34 Y C -0.337 175.474 175.900 -0.148 0.000 0.999 34 Y CA -0.637 57.376 58.100 -0.144 0.000 1.195 34 Y CB 1.016 39.446 38.460 -0.050 0.000 1.132 34 Y HN 0.368 nan 8.280 nan 0.000 0.455 35 H N 6.683 125.601 119.070 -0.253 0.000 2.499 35 H HA 0.529 4.496 4.556 -0.981 0.000 0.340 35 H C -0.916 174.287 175.328 -0.208 0.000 1.148 35 H CA -0.465 55.474 56.048 -0.181 0.000 1.215 35 H CB 1.866 31.559 29.762 -0.115 0.000 1.529 35 H HN 0.682 nan 8.280 nan 0.000 0.510 36 F N -1.193 118.713 119.950 -0.075 0.000 2.745 36 F HA 0.588 4.526 4.527 -0.981 0.000 0.316 36 F C -0.997 174.814 175.800 0.018 0.000 1.155 36 F CA -1.084 56.852 58.000 -0.108 0.000 0.937 36 F CB 1.596 40.486 39.000 -0.184 0.000 1.361 36 F HN 0.477 nan 8.300 nan 0.000 0.472 37 T N 0.043 114.732 114.554 0.225 0.000 2.906 37 T HA 0.803 4.564 4.350 -0.981 0.000 0.295 37 T C -0.957 173.851 174.700 0.181 0.000 1.061 37 T CA -0.388 61.795 62.100 0.137 0.000 1.000 37 T CB 1.432 70.349 68.868 0.082 0.000 1.103 37 T HN 1.717 nan 8.240 nan 0.000 0.486 38 V N -0.646 119.351 119.914 0.138 0.000 3.130 38 V HA 0.801 4.332 4.120 -0.981 0.000 0.310 38 V C -1.325 174.823 176.094 0.089 0.000 1.158 38 V CA -1.200 61.147 62.300 0.079 0.000 1.029 38 V CB 2.157 33.972 31.823 -0.013 0.000 1.057 38 V HN 0.924 nan 8.190 nan 0.000 0.436 39 N N 1.044 119.783 118.700 0.065 0.000 2.370 39 N HA 0.801 4.953 4.740 -0.981 0.000 0.303 39 N C -0.185 175.381 175.510 0.093 0.000 1.103 39 N CA 0.006 53.100 53.050 0.075 0.000 0.848 39 N CB 2.035 40.554 38.487 0.053 0.000 1.235 39 N HN 1.232 nan 8.380 nan 0.000 0.496 40 A N 0.366 123.251 122.820 0.110 0.000 2.302 40 A HA 0.640 4.371 4.320 -0.981 0.000 0.285 40 A C 0.792 178.449 177.584 0.123 0.000 1.105 40 A CA -0.066 52.052 52.037 0.136 0.000 0.816 40 A CB 0.410 19.490 19.000 0.133 0.000 1.067 40 A HN 0.724 nan 8.150 nan 0.000 0.489 41 A N 0.476 123.394 122.820 0.164 0.000 2.063 41 A HA 0.624 4.356 4.320 -0.981 0.000 0.211 41 A C 0.989 178.658 177.584 0.142 0.000 1.177 41 A CA 1.323 53.445 52.037 0.142 0.000 0.759 41 A CB -0.204 18.890 19.000 0.155 0.000 0.857 41 A HN 2.124 nan 8.150 nan 0.000 0.468 42 A N -0.280 122.647 122.820 0.177 0.000 2.602 42 A HA 0.674 4.405 4.320 -0.981 0.000 0.290 42 A C -1.246 176.409 177.584 0.119 0.000 1.114 42 A CA -0.184 51.945 52.037 0.154 0.000 0.683 42 A CB 0.873 20.006 19.000 0.223 0.000 1.281 42 A HN 0.473 nan 8.150 nan 0.000 0.416 43 E N -0.547 119.705 120.200 0.087 0.000 2.392 43 E HA 0.599 4.361 4.350 -0.981 0.000 0.279 43 E C -0.569 176.049 176.600 0.031 0.000 0.964 43 E CA -0.615 55.818 56.400 0.054 0.000 0.777 43 E CB 1.436 31.157 29.700 0.036 0.000 1.249 43 E HN 0.782 nan 8.360 nan 0.000 0.449 44 T N -0.569 113.969 114.554 -0.026 0.000 2.868 44 T HA 0.200 3.962 4.350 -0.981 0.000 0.292 44 T C 0.234 174.929 174.700 -0.008 0.000 1.028 44 T CA -0.747 61.277 62.100 -0.126 0.000 1.059 44 T CB 0.754 69.284 68.868 -0.564 0.000 0.991 44 T HN 0.493 nan 8.240 nan 0.000 0.531 45 E N 2.494 122.759 120.200 0.109 0.000 2.384 45 E HA 0.158 3.920 4.350 -0.981 0.000 0.266 45 E C -2.191 174.515 176.600 0.177 0.000 1.012 45 E CA -1.427 55.075 56.400 0.170 0.000 0.901 45 E CB 0.124 29.964 29.700 0.234 0.000 0.967 45 E HN 0.487 nan 8.360 nan 0.000 0.435 46 P HA -0.095 nan 4.420 nan 0.000 0.267 46 P C -0.508 176.885 177.300 0.155 0.000 1.200 46 P CA -0.100 63.066 63.100 0.109 0.000 0.772 46 P CB 0.382 32.126 31.700 0.073 0.000 0.855 47 V N 0.030 120.038 119.914 0.157 0.000 2.963 47 V HA 0.055 3.587 4.120 -0.981 0.000 0.306 47 V C 1.240 177.404 176.094 0.117 0.000 1.077 47 V CA 0.050 62.452 62.300 0.171 0.000 1.124 47 V CB 0.300 32.225 31.823 0.170 0.000 0.987 47 V HN 0.604 nan 8.190 nan 0.000 0.487 48 D N 1.160 121.626 120.400 0.110 0.000 2.312 48 D HA -0.062 3.989 4.640 -0.981 0.000 0.211 48 D C 0.881 177.227 176.300 0.077 0.000 0.964 48 D CA 1.039 55.093 54.000 0.090 0.000 0.877 48 D CB -0.667 40.194 40.800 0.101 0.000 0.924 48 D HN 0.878 nan 8.370 nan 0.000 0.515 49 T N -1.774 112.829 114.554 0.081 0.000 2.829 49 T HA 0.709 4.471 4.350 -0.981 0.000 0.282 49 T C 0.164 174.897 174.700 0.054 0.000 0.990 49 T CA -0.817 61.322 62.100 0.066 0.000 1.028 49 T CB 2.042 70.954 68.868 0.073 0.000 0.951 49 T HN 0.248 nan 8.240 nan 0.000 0.460 50 A N 2.217 125.063 122.820 0.043 0.000 2.304 50 A HA 0.849 4.580 4.320 -0.981 0.000 0.271 50 A C 1.244 178.846 177.584 0.031 0.000 1.091 50 A CA 0.248 52.305 52.037 0.034 0.000 0.812 50 A CB -0.587 18.430 19.000 0.028 0.000 1.056 50 A HN 2.275 nan 8.150 nan 0.000 0.489 51 G N 0.254 109.069 108.800 0.024 0.000 2.512 51 G HA2 -0.143 3.229 3.960 -0.981 0.000 0.240 51 G HA3 -0.143 3.229 3.960 -0.981 0.000 0.240 51 G C -0.315 174.597 174.900 0.020 0.000 1.246 51 G CA 0.341 45.454 45.100 0.021 0.000 0.919 51 G HN 1.122 nan 8.290 nan 0.000 0.577 52 D N 1.498 121.913 120.400 0.025 0.000 2.374 52 D HA 0.673 4.725 4.640 -0.981 0.000 0.240 52 D C 0.786 177.111 176.300 0.041 0.000 1.229 52 D CA 1.321 55.338 54.000 0.027 0.000 0.895 52 D CB 0.548 41.368 40.800 0.033 0.000 1.046 52 D HN 0.955 nan 8.370 nan 0.000 0.498 53 A N 3.096 125.939 122.820 0.039 0.000 1.865 53 A HA 0.562 4.293 4.320 -0.981 0.000 0.204 53 A C 0.920 178.553 177.584 0.082 0.000 1.791 53 A CA 0.397 52.472 52.037 0.064 0.000 1.067 53 A CB -0.455 18.587 19.000 0.069 0.000 1.069 53 A HN 0.557 nan 8.150 nan 0.000 0.556 54 A N 0.395 123.249 122.820 0.057 0.000 2.511 54 A HA 0.416 4.147 4.320 -0.981 0.000 0.242 54 A C 0.317 177.935 177.584 0.056 0.000 1.069 54 A CA 1.096 53.184 52.037 0.084 0.000 0.763 54 A CB 0.170 19.082 19.000 -0.147 0.000 1.001 54 A HN 0.503 nan 8.150 nan 0.000 0.498 55 D N -0.237 120.306 120.400 0.239 0.000 2.954 55 D HA 0.150 4.201 4.640 -0.981 0.000 0.266 55 D C -0.666 175.802 176.300 0.280 0.000 1.277 55 D CA 0.540 54.648 54.000 0.180 0.000 1.130 55 D CB 0.566 41.449 40.800 0.138 0.000 1.440 55 D HN 0.602 nan 8.370 nan 0.000 0.427 56 D N -0.135 120.477 120.400 0.353 0.000 2.879 56 D HA 0.389 4.441 4.640 -0.981 0.000 0.236 56 D C -2.763 173.627 176.300 0.150 0.000 1.171 56 D CA -1.993 52.174 54.000 0.278 0.000 0.868 56 D CB 2.861 43.756 40.800 0.158 0.000 1.598 56 D HN -0.120 nan 8.370 nan 0.000 0.497 57 P HA 0.685 nan 4.420 nan 0.000 0.288 57 P C -1.625 175.659 177.300 -0.026 0.000 1.297 57 P CA -0.731 62.272 63.100 -0.161 0.000 0.864 57 P CB 1.884 33.453 31.700 -0.217 0.000 1.237 58 A N 0.335 123.136 122.820 -0.032 0.000 2.589 58 A HA 0.715 4.446 4.320 -0.981 0.000 0.296 58 A C -1.298 176.323 177.584 0.062 0.000 1.062 58 A CA -0.578 51.487 52.037 0.048 0.000 0.686 58 A CB 0.812 19.851 19.000 0.065 0.000 1.282 58 A HN 0.374 nan 8.150 nan 0.000 0.404 59 I N 0.767 121.406 120.570 0.116 0.000 2.433 59 I HA 0.427 4.008 4.170 -0.981 0.000 0.292 59 I C -0.985 175.285 176.117 0.255 0.000 1.001 59 I CA -0.221 61.173 61.300 0.156 0.000 1.119 59 I CB 1.852 39.927 38.000 0.126 0.000 1.289 59 I HN 0.781 nan 8.210 nan 0.000 0.438 60 W N 8.350 129.716 121.300 0.110 0.000 2.417 60 W HA 0.594 4.665 4.660 -0.983 0.000 0.315 60 W C -1.484 175.168 176.519 0.221 0.000 1.045 60 W CA -0.972 56.478 57.345 0.175 0.000 1.221 60 W CB 1.284 30.801 29.460 0.094 0.000 1.309 60 W HN 0.321 nan 8.180 nan 0.000 0.453 61 L N 7.158 128.158 121.223 -0.371 0.000 2.290 61 L HA 0.301 4.052 4.340 -0.981 0.000 0.284 61 L C 0.051 176.222 176.870 -1.165 0.000 1.078 61 L CA 0.151 54.665 54.840 -0.544 0.000 0.815 61 L CB 0.646 42.471 42.059 -0.390 0.000 1.162 61 L HN 0.408 nan 8.230 nan 0.000 0.435 62 D N 6.932 126.817 120.400 -0.859 0.000 2.317 62 D HA 0.157 4.209 4.640 -0.981 0.000 0.252 62 D C -1.768 174.323 176.300 -0.348 0.000 1.174 62 D CA -1.474 52.084 54.000 -0.737 0.000 0.866 62 D CB 1.848 42.522 40.800 -0.211 0.000 1.127 62 D HN 0.462 nan 8.370 nan 0.000 0.467 63 P HA -0.112 nan 4.420 nan 0.000 0.223 63 P C 0.715 177.988 177.300 -0.044 0.000 1.151 63 P CA 1.071 64.091 63.100 -0.135 0.000 0.787 63 P CB 0.338 31.992 31.700 -0.077 0.000 0.788 64 K N -1.824 118.573 120.400 -0.007 0.000 2.399 64 K HA 0.168 3.899 4.320 -0.981 0.000 0.196 64 K C 0.420 177.036 176.600 0.026 0.000 1.117 64 K CA -0.003 56.296 56.287 0.021 0.000 0.965 64 K CB 0.095 32.620 32.500 0.042 0.000 0.983 64 K HN -0.119 nan 8.250 nan 0.000 0.531 65 N N 1.201 119.919 118.700 0.030 0.000 2.675 65 N HA 0.270 4.421 4.740 -0.981 0.000 0.254 65 N C -2.543 172.989 175.510 0.037 0.000 1.224 65 N CA -1.900 51.175 53.050 0.040 0.000 0.777 65 N CB 1.890 40.413 38.487 0.061 0.000 1.256 65 N HN -0.226 nan 8.380 nan 0.000 0.531 66 P HA -0.223 nan 4.420 nan 0.000 0.218 66 P C 1.081 178.423 177.300 0.070 0.000 1.146 66 P CA 1.227 64.350 63.100 0.037 0.000 0.820 66 P CB 0.262 31.989 31.700 0.044 0.000 0.778 67 Q N -1.670 118.178 119.800 0.079 0.000 2.378 67 Q HA -0.026 3.725 4.340 -0.981 0.000 0.205 67 Q C 0.616 176.693 176.000 0.129 0.000 0.954 67 Q CA 1.124 56.993 55.803 0.110 0.000 0.901 67 Q CB -0.885 27.906 28.738 0.088 0.000 0.981 67 Q HN 0.291 nan 8.270 nan 0.000 0.483 68 N N 1.071 119.847 118.700 0.128 0.000 2.313 68 N HA 0.112 4.263 4.740 -0.981 0.000 0.207 68 N C -0.518 175.139 175.510 0.245 0.000 1.141 68 N CA 0.029 53.183 53.050 0.173 0.000 0.830 68 N CB 0.567 39.157 38.487 0.172 0.000 1.008 68 N HN 0.071 nan 8.380 nan 0.000 0.481 69 S N 1.078 116.891 115.700 0.189 0.000 2.579 69 S HA 0.187 4.069 4.470 -0.981 0.000 0.275 69 S C 0.545 175.330 174.600 0.308 0.000 1.345 69 S CA 0.039 58.369 58.200 0.216 0.000 1.031 69 S CB 0.992 64.249 63.200 0.095 0.000 0.892 69 S HN 0.057 nan 8.310 nan 0.000 0.529 70 K N 1.554 122.220 120.400 0.443 0.000 2.267 70 K HA 0.474 4.205 4.320 -0.981 0.000 0.246 70 K C -1.141 175.608 176.600 0.248 0.000 0.954 70 K CA -0.779 55.706 56.287 0.329 0.000 0.824 70 K CB 1.309 33.992 32.500 0.306 0.000 1.167 70 K HN 0.342 nan 8.250 nan 0.000 0.431 71 L N 3.471 124.802 121.223 0.180 0.000 2.305 71 L HA 0.492 4.244 4.340 -0.981 0.000 0.284 71 L C -0.414 176.523 176.870 0.111 0.000 1.013 71 L CA -0.561 54.345 54.840 0.109 0.000 0.819 71 L CB 0.822 42.913 42.059 0.054 0.000 1.227 71 L HN 0.540 nan 8.230 nan 0.000 0.417 72 I N 3.822 124.417 120.570 0.041 0.000 2.362 72 I HA 0.333 3.914 4.170 -0.981 0.000 0.289 72 I C 0.336 176.409 176.117 -0.073 0.000 0.994 72 I CA -0.257 61.043 61.300 0.000 0.000 1.158 72 I CB 2.060 40.052 38.000 -0.013 0.000 1.315 72 I HN 0.581 nan 8.210 nan 0.000 0.451 73 T N 1.107 115.615 114.554 -0.077 0.000 2.916 73 T HA 0.663 4.424 4.350 -0.981 0.000 0.292 73 T C -0.180 174.512 174.700 -0.013 0.000 1.064 73 T CA -0.733 61.258 62.100 -0.180 0.000 1.011 73 T CB 1.982 70.518 68.868 -0.552 0.000 1.152 73 T HN 0.548 nan 8.240 nan 0.000 0.510 74 T N -0.502 114.091 114.554 0.066 0.000 2.925 74 T HA 0.540 4.301 4.350 -0.981 0.000 0.285 74 T C -0.501 174.320 174.700 0.201 0.000 1.021 74 T CA -0.940 61.230 62.100 0.117 0.000 1.042 74 T CB 0.926 69.859 68.868 0.107 0.000 1.037 74 T HN 0.863 nan 8.240 nan 0.000 0.481 75 N N 0.921 119.706 118.700 0.142 0.000 2.531 75 N HA 0.223 4.374 4.740 -0.981 0.000 0.268 75 N C 1.166 176.740 175.510 0.107 0.000 1.023 75 N CA -0.858 52.277 53.050 0.141 0.000 0.896 75 N CB 1.088 39.647 38.487 0.120 0.000 1.233 75 N HN 0.824 nan 8.380 nan 0.000 0.512 76 K N 2.313 122.779 120.400 0.110 0.000 2.360 76 K HA -0.078 3.654 4.320 -0.981 0.000 0.201 76 K C 0.540 177.192 176.600 0.086 0.000 1.046 76 K CA 0.949 57.297 56.287 0.102 0.000 0.940 76 K CB 0.133 32.702 32.500 0.116 0.000 0.748 76 K HN 0.353 nan 8.250 nan 0.000 0.465 77 K N 0.278 120.727 120.400 0.082 0.000 2.353 77 K HA 0.211 3.942 4.320 -0.981 0.000 0.195 77 K C 0.351 176.996 176.600 0.076 0.000 1.031 77 K CA 0.062 56.394 56.287 0.073 0.000 1.079 77 K CB 1.085 33.628 32.500 0.071 0.000 0.857 77 K HN 0.145 nan 8.250 nan 0.000 0.535 78 S N -1.307 114.439 115.700 0.076 0.000 3.121 78 S HA 0.646 4.528 4.470 -0.981 0.000 0.324 78 S C -0.295 174.334 174.600 0.048 0.000 1.192 78 S CA -0.360 57.885 58.200 0.075 0.000 0.937 78 S CB 0.867 64.121 63.200 0.089 0.000 1.336 78 S HN 0.206 nan 8.310 nan 0.000 0.664 79 G N 0.556 109.369 108.800 0.021 0.000 2.525 79 G HA2 0.526 3.897 3.960 -0.981 0.000 0.287 79 G HA3 0.526 3.897 3.960 -0.981 0.000 0.287 79 G C -0.896 173.995 174.900 -0.015 0.000 1.350 79 G CA -0.426 44.678 45.100 0.006 0.000 1.039 79 G HN 0.475 nan 8.290 nan 0.000 0.513 80 L N -0.029 121.167 121.223 -0.045 0.000 2.464 80 L HA 0.551 4.302 4.340 -0.981 0.000 0.264 80 L C 0.819 177.681 176.870 -0.014 0.000 1.199 80 L CA -0.224 54.584 54.840 -0.054 0.000 0.818 80 L CB 1.002 42.943 42.059 -0.198 0.000 1.102 80 L HN 0.645 nan 8.230 nan 0.000 0.473 81 A N 2.186 124.975 122.820 -0.052 0.000 2.393 81 A HA 0.748 4.479 4.320 -0.981 0.000 0.306 81 A C -1.288 176.170 177.584 -0.210 0.000 1.050 81 A CA -0.521 51.410 52.037 -0.176 0.000 0.724 81 A CB 1.509 20.413 19.000 -0.161 0.000 1.248 81 A HN 0.341 nan 8.150 nan 0.000 0.424 82 V N 2.634 122.358 119.914 -0.318 0.000 2.417 82 V HA 0.528 4.059 4.120 -0.981 0.000 0.291 82 V C -1.087 174.794 176.094 -0.356 0.000 1.024 82 V CA -0.310 61.874 62.300 -0.194 0.000 0.861 82 V CB 0.730 32.514 31.823 -0.066 0.000 0.985 82 V HN 0.795 nan 8.190 nan 0.000 0.436 83 Y N 1.482 121.777 120.300 -0.008 0.000 2.524 83 Y HA 0.611 4.572 4.550 -0.982 0.000 0.344 83 Y C 0.736 176.663 175.900 0.045 0.000 1.012 83 Y CA -0.751 57.355 58.100 0.010 0.000 1.068 83 Y CB 2.133 40.593 38.460 -0.000 0.000 1.249 83 Y HN 0.696 nan 8.280 nan 0.000 0.468 84 S N 0.691 116.528 115.700 0.228 0.000 2.669 84 S HA 0.329 4.211 4.470 -0.981 0.000 0.270 84 S C 0.769 175.481 174.600 0.187 0.000 1.225 84 S CA -0.708 57.601 58.200 0.183 0.000 0.991 84 S CB 0.561 63.849 63.200 0.146 0.000 0.987 84 S HN 0.750 nan 8.310 nan 0.000 0.552 85 L N 0.693 122.022 121.223 0.177 0.000 2.191 85 L HA -0.097 3.654 4.340 -0.981 0.000 0.212 85 L C 2.623 179.629 176.870 0.227 0.000 1.103 85 L CA 1.681 56.631 54.840 0.184 0.000 0.769 85 L CB -0.753 41.447 42.059 0.235 0.000 0.908 85 L HN 0.910 nan 8.230 nan 0.000 0.438 86 E N -0.103 120.215 120.200 0.197 0.000 2.481 86 E HA 0.029 3.791 4.350 -0.981 0.000 0.195 86 E C 1.360 178.051 176.600 0.152 0.000 1.047 86 E CA 0.648 57.153 56.400 0.176 0.000 0.867 86 E CB 0.167 29.949 29.700 0.136 0.000 0.858 86 E HN 0.325 nan 8.360 nan 0.000 0.513 87 G N 1.421 110.316 108.800 0.158 0.000 2.163 87 G HA2 -0.276 3.096 3.960 -0.981 0.000 0.213 87 G HA3 -0.276 3.096 3.960 -0.981 0.000 0.213 87 G C 0.055 175.098 174.900 0.238 0.000 0.991 87 G CA 0.011 45.200 45.100 0.148 0.000 0.653 87 G HN 0.253 nan 8.290 nan 0.000 0.518 88 K N 1.161 121.692 120.400 0.219 0.000 2.276 88 K HA 0.573 4.305 4.320 -0.981 0.000 0.283 88 K C 0.944 177.659 176.600 0.192 0.000 1.044 88 K CA -0.660 55.738 56.287 0.184 0.000 0.944 88 K CB 0.404 32.965 32.500 0.101 0.000 1.012 88 K HN 0.106 nan 8.250 nan 0.000 0.472 89 M N 7.499 127.167 119.600 0.112 0.000 2.251 89 M HA 0.045 3.936 4.480 -0.981 0.000 0.346 89 M C -0.408 175.758 176.300 -0.222 0.000 1.499 89 M CA 0.451 55.626 55.300 -0.208 0.000 1.128 89 M CB -0.025 32.463 32.600 -0.185 0.000 1.809 89 M HN 0.827 nan 8.290 nan 0.000 0.464 90 L N 4.247 125.298 121.223 -0.286 0.000 2.269 90 L HA 0.117 3.869 4.340 -0.981 0.000 0.200 90 L C 0.131 176.656 176.870 -0.575 0.000 1.069 90 L CA 0.455 55.117 54.840 -0.297 0.000 0.804 90 L CB -0.049 41.938 42.059 -0.121 0.000 0.987 90 L HN 0.700 nan 8.230 nan 0.000 0.468 91 H N -1.199 117.689 119.070 -0.303 0.000 2.974 91 H HA 0.410 4.377 4.556 -0.981 0.000 0.366 91 H C -0.927 174.090 175.328 -0.519 0.000 1.155 91 H CA -0.615 55.193 56.048 -0.401 0.000 1.186 91 H CB 1.919 31.449 29.762 -0.388 0.000 1.799 91 H HN -0.044 nan 8.280 nan 0.000 0.541 92 S N 1.773 117.163 115.700 -0.516 0.000 2.614 92 S HA 0.531 4.412 4.470 -0.981 0.000 0.288 92 S C -1.513 172.604 174.600 -0.806 0.000 1.137 92 S CA -0.915 56.961 58.200 -0.540 0.000 0.992 92 S CB 0.849 63.822 63.200 -0.378 0.000 1.026 92 S HN 0.456 nan 8.310 nan 0.000 0.486 93 Y N 1.440 121.507 120.300 -0.388 0.000 2.419 93 Y HA 0.472 4.434 4.550 -0.980 0.000 0.328 93 Y C 1.430 177.027 175.900 -0.504 0.000 1.162 93 Y CA -0.761 57.118 58.100 -0.368 0.000 1.174 93 Y CB 1.157 39.468 38.460 -0.249 0.000 1.228 93 Y HN 0.776 nan 8.280 nan 0.000 0.473 94 H N -0.038 119.101 119.070 0.114 0.000 2.784 94 H HA 0.181 4.148 4.556 -0.981 0.000 0.273 94 H C -0.406 174.961 175.328 0.064 0.000 1.112 94 H CA 0.024 56.110 56.048 0.064 0.000 1.162 94 H CB 0.550 30.330 29.762 0.030 0.000 1.586 94 H HN 0.512 nan 8.280 nan 0.000 0.548 95 T N 1.226 115.869 114.554 0.147 0.000 2.767 95 T HA 0.475 4.236 4.350 -0.981 0.000 0.288 95 T C 0.764 175.504 174.700 0.067 0.000 0.963 95 T CA 0.270 62.429 62.100 0.098 0.000 1.019 95 T CB 1.606 70.524 68.868 0.084 0.000 0.923 95 T HN 0.664 nan 8.240 nan 0.000 0.468 96 G N 2.883 111.714 108.800 0.052 0.000 2.796 96 G HA2 -0.146 3.225 3.960 -0.981 0.000 0.571 96 G HA3 -0.146 3.225 3.960 -0.981 0.000 0.571 96 G C -0.953 173.972 174.900 0.041 0.000 1.370 96 G CA -0.926 44.195 45.100 0.035 0.000 0.856 96 G HN 0.698 nan 8.290 nan 0.000 0.538 97 K N 0.239 120.659 120.400 0.033 0.000 2.687 97 K HA 0.417 4.148 4.320 -0.981 0.000 0.197 97 K C -0.609 176.015 176.600 0.041 0.000 1.049 97 K CA -0.671 55.642 56.287 0.044 0.000 1.030 97 K CB 0.956 33.484 32.500 0.046 0.000 1.261 97 K HN 0.269 nan 8.250 nan 0.000 0.565 98 L N 2.133 123.378 121.223 0.036 0.000 2.313 98 L HA 0.156 3.908 4.340 -0.981 0.000 0.282 98 L C 1.321 178.220 176.870 0.049 0.000 1.092 98 L CA 0.082 54.935 54.840 0.022 0.000 0.831 98 L CB 0.555 42.617 42.059 0.005 0.000 1.159 98 L HN 0.421 nan 8.230 nan 0.000 0.442 99 N N 1.883 120.618 118.700 0.058 0.000 2.245 99 N HA 0.029 4.180 4.740 -0.981 0.000 0.185 99 N C -0.017 175.539 175.510 0.077 0.000 1.036 99 N CA 0.929 54.032 53.050 0.089 0.000 0.857 99 N CB 0.338 38.908 38.487 0.138 0.000 1.015 99 N HN 0.589 nan 8.380 nan 0.000 0.436 100 N N -0.749 118.000 118.700 0.081 0.000 2.272 100 N HA 0.393 4.545 4.740 -0.981 0.000 0.305 100 N C -1.873 173.715 175.510 0.130 0.000 1.103 100 N CA -0.535 52.590 53.050 0.125 0.000 0.791 100 N CB 2.572 41.163 38.487 0.173 0.000 1.356 100 N HN -0.028 nan 8.380 nan 0.000 0.486 101 V N 0.624 120.629 119.914 0.152 0.000 2.876 101 V HA 0.641 4.172 4.120 -0.981 0.000 0.312 101 V C -1.435 174.798 176.094 0.231 0.000 1.085 101 V CA -0.426 61.957 62.300 0.138 0.000 0.945 101 V CB 2.272 34.121 31.823 0.044 0.000 1.017 101 V HN 0.694 nan 8.190 nan 0.000 0.428 102 D N 3.282 123.856 120.400 0.289 0.000 2.596 102 D HA 0.593 4.645 4.640 -0.981 0.000 0.234 102 D C -1.311 175.099 176.300 0.183 0.000 1.181 102 D CA -0.208 53.947 54.000 0.258 0.000 0.856 102 D CB 2.282 43.267 40.800 0.310 0.000 1.498 102 D HN 0.538 nan 8.370 nan 0.000 0.446 103 I N 1.831 122.471 120.570 0.117 0.000 2.608 103 I HA 0.531 4.112 4.170 -0.981 0.000 0.295 103 I C -0.167 175.917 176.117 -0.055 0.000 1.049 103 I CA -0.790 60.510 61.300 0.001 0.000 1.063 103 I CB 1.744 39.713 38.000 -0.052 0.000 1.248 103 I HN 0.050 nan 8.210 nan 0.000 0.424 104 R N 3.896 124.320 120.500 -0.126 0.000 2.808 104 R HA 0.564 4.315 4.340 -0.981 0.000 0.272 104 R C -1.637 174.552 176.300 -0.185 0.000 0.995 104 R CA -1.062 55.011 56.100 -0.044 0.000 0.917 104 R CB 2.049 32.504 30.300 0.259 0.000 1.217 104 R HN 0.383 nan 8.270 nan 0.000 0.471 105 Y N 0.028 120.437 120.300 0.182 0.000 2.567 105 Y HA 0.229 4.191 4.550 -0.980 0.000 0.333 105 Y C 0.451 176.429 175.900 0.130 0.000 1.106 105 Y CA -0.649 57.536 58.100 0.142 0.000 1.157 105 Y CB 1.065 39.566 38.460 0.069 0.000 1.277 105 Y HN 0.583 nan 8.280 nan 0.000 0.490 106 D N 0.636 121.201 120.400 0.275 0.000 2.708 106 D HA -0.277 3.775 4.640 -0.981 0.000 0.236 106 D C -0.740 175.598 176.300 0.063 0.000 1.146 106 D CA 0.666 54.760 54.000 0.157 0.000 0.662 106 D CB -1.256 39.622 40.800 0.130 0.000 1.059 106 D HN 0.372 nan 8.370 nan 0.000 0.428 107 F N 1.614 121.443 119.950 -0.200 0.000 2.506 107 F HA 0.218 4.155 4.527 -0.983 0.000 0.371 107 F C -1.621 174.040 175.800 -0.231 0.000 1.078 107 F CA -1.614 56.099 58.000 -0.479 0.000 1.195 107 F CB 0.795 39.415 39.000 -0.634 0.000 1.099 107 F HN -0.170 nan 8.300 nan 0.000 0.548 108 P HA 0.149 nan 4.420 nan 0.000 0.275 108 P C -1.289 175.935 177.300 -0.126 0.000 1.276 108 P CA -0.079 62.862 63.100 -0.264 0.000 0.782 108 P CB 1.279 32.810 31.700 -0.281 0.000 0.851 109 L N 4.367 125.609 121.223 0.032 0.000 2.439 109 L HA 0.429 4.180 4.340 -0.981 0.000 0.270 109 L C 0.266 177.139 176.870 0.005 0.000 0.972 109 L CA -0.022 54.863 54.840 0.075 0.000 0.836 109 L CB 1.005 43.150 42.059 0.143 0.000 1.255 109 L HN 0.273 nan 8.230 nan 0.000 0.404 110 N N 4.104 122.793 118.700 -0.019 0.000 2.708 110 N HA -0.232 3.920 4.740 -0.981 0.000 0.249 110 N C 0.955 176.446 175.510 -0.032 0.000 1.097 110 N CA 1.400 54.427 53.050 -0.039 0.000 0.710 110 N CB -0.980 37.471 38.487 -0.059 0.000 1.032 110 N HN 1.293 nan 8.380 nan 0.000 0.551 111 G N -1.415 107.368 108.800 -0.029 0.000 2.268 111 G HA2 -0.339 3.032 3.960 -0.981 0.000 0.240 111 G HA3 -0.339 3.032 3.960 -0.981 0.000 0.240 111 G C 0.148 175.037 174.900 -0.019 0.000 1.010 111 G CA 0.883 45.968 45.100 -0.025 0.000 0.618 111 G HN 0.502 nan 8.290 nan 0.000 0.516 112 K N 0.299 120.691 120.400 -0.013 0.000 2.106 112 K HA 0.618 4.350 4.320 -0.981 0.000 0.246 112 K C -0.167 176.437 176.600 0.007 0.000 0.987 112 K CA -0.663 55.623 56.287 -0.001 0.000 0.904 112 K CB 1.117 33.617 32.500 0.001 0.000 1.071 112 K HN 0.061 nan 8.250 nan 0.000 0.453 113 K N 1.795 122.209 120.400 0.022 0.000 2.293 113 K HA 0.257 3.988 4.320 -0.981 0.000 0.267 113 K C -0.733 175.908 176.600 0.067 0.000 1.010 113 K CA -0.614 55.696 56.287 0.038 0.000 0.875 113 K CB 1.333 33.858 32.500 0.042 0.000 1.106 113 K HN 0.368 nan 8.250 nan 0.000 0.450 114 V N -0.757 119.205 119.914 0.079 0.000 2.628 114 V HA 0.456 3.988 4.120 -0.981 0.000 0.306 114 V C -0.577 175.573 176.094 0.093 0.000 1.045 114 V CA -1.073 61.270 62.300 0.073 0.000 0.905 114 V CB 1.898 33.734 31.823 0.022 0.000 0.997 114 V HN 0.498 nan 8.190 nan 0.000 0.436 115 D N 3.994 124.461 120.400 0.112 0.000 2.249 115 D HA 0.566 4.618 4.640 -0.981 0.000 0.246 115 D C -0.004 176.281 176.300 -0.025 0.000 1.114 115 D CA 0.197 54.271 54.000 0.123 0.000 0.854 115 D CB 1.802 42.834 40.800 0.386 0.000 1.132 115 D HN 0.859 nan 8.370 nan 0.000 0.461 116 I N -1.526 118.998 120.570 -0.077 0.000 2.493 116 I HA 0.775 4.357 4.170 -0.981 0.000 0.298 116 I C -0.626 175.446 176.117 -0.076 0.000 0.998 116 I CA -1.204 60.026 61.300 -0.116 0.000 1.137 116 I CB 2.117 39.990 38.000 -0.212 0.000 1.310 116 I HN 0.207 nan 8.210 nan 0.000 0.445 117 A N 4.774 127.568 122.820 -0.045 0.000 2.291 117 A HA 0.894 4.625 4.320 -0.981 0.000 0.311 117 A C -0.298 177.317 177.584 0.051 0.000 1.224 117 A CA -0.450 51.593 52.037 0.009 0.000 0.821 117 A CB 0.896 19.883 19.000 -0.022 0.000 1.172 117 A HN 1.098 nan 8.150 nan 0.000 0.494 118 A N 1.657 124.505 122.820 0.047 0.000 2.355 118 A HA 0.984 4.716 4.320 -0.981 0.000 0.324 118 A C -0.082 177.285 177.584 -0.361 0.000 1.117 118 A CA 0.005 51.985 52.037 -0.095 0.000 0.785 118 A CB 1.483 20.501 19.000 0.031 0.000 1.254 118 A HN 2.409 nan 8.150 nan 0.000 0.453 119 A N 0.440 122.836 122.820 -0.707 0.000 2.587 119 A HA 0.772 4.503 4.320 -0.981 0.000 0.293 119 A C -0.208 176.875 177.584 -0.835 0.000 1.087 119 A CA 0.038 51.603 52.037 -0.786 0.000 0.692 119 A CB 0.955 19.815 19.000 -0.233 0.000 1.291 119 A HN 1.960 nan 8.150 nan 0.000 0.407 120 S N 1.259 116.643 115.700 -0.528 0.000 2.465 120 S HA 0.478 4.360 4.470 -0.981 0.000 0.279 120 S C -0.391 174.147 174.600 -0.103 0.000 1.201 120 S CA -0.566 57.505 58.200 -0.216 0.000 1.053 120 S CB 0.594 63.824 63.200 0.049 0.000 0.953 120 S HN 0.653 nan 8.310 nan 0.000 0.488 121 N N 2.308 120.949 118.700 -0.098 0.000 2.501 121 N HA 0.228 4.379 4.740 -0.981 0.000 0.245 121 N C 0.277 175.776 175.510 -0.019 0.000 0.974 121 N CA -0.941 52.078 53.050 -0.052 0.000 0.941 121 N CB 0.861 39.301 38.487 -0.079 0.000 1.122 121 N HN 0.806 nan 8.380 nan 0.000 0.507 122 R N 1.593 122.102 120.500 0.016 0.000 2.702 122 R HA 0.316 4.067 4.340 -0.981 0.000 0.314 122 R C 0.248 176.558 176.300 0.016 0.000 1.152 122 R CA -0.614 55.501 56.100 0.024 0.000 1.097 122 R CB -0.084 30.250 30.300 0.055 0.000 1.343 122 R HN 0.203 nan 8.270 nan 0.000 0.575 123 S N 1.303 117.007 115.700 0.007 0.000 2.584 123 S HA -0.077 3.804 4.470 -0.981 0.000 0.270 123 S C 0.095 174.695 174.600 0.000 0.000 1.346 123 S CA -0.459 57.746 58.200 0.007 0.000 1.018 123 S CB 0.607 63.809 63.200 0.004 0.000 0.899 123 S HN 0.547 nan 8.310 nan 0.000 0.542 124 E N 1.287 121.488 120.200 0.002 0.000 2.734 124 E HA 0.114 3.875 4.350 -0.981 0.000 0.235 124 E C 1.011 177.606 176.600 -0.008 0.000 1.107 124 E CA 0.783 57.182 56.400 -0.002 0.000 0.951 124 E CB -0.773 28.927 29.700 0.001 0.000 0.955 124 E HN 0.981 nan 8.360 nan 0.000 0.515 125 G N 3.935 112.729 108.800 -0.011 0.000 2.143 125 G HA2 -0.307 3.065 3.960 -0.981 0.000 0.248 125 G HA3 -0.307 3.065 3.960 -0.981 0.000 0.248 125 G C 0.720 175.605 174.900 -0.024 0.000 0.991 125 G CA 0.642 45.733 45.100 -0.016 0.000 0.689 125 G HN 0.554 nan 8.290 nan 0.000 0.522 126 K N -0.074 120.310 120.400 -0.026 0.000 2.183 126 K HA 0.277 4.009 4.320 -0.981 0.000 0.218 126 K C 1.426 178.000 176.600 -0.043 0.000 1.025 126 K CA 0.483 56.746 56.287 -0.040 0.000 0.944 126 K CB -0.088 32.386 32.500 -0.042 0.000 0.936 126 K HN 0.167 nan 8.250 nan 0.000 0.460 127 N N 1.373 120.052 118.700 -0.035 0.000 2.714 127 N HA -0.150 4.002 4.740 -0.981 0.000 0.253 127 N C -1.221 174.254 175.510 -0.059 0.000 1.024 127 N CA 1.295 54.328 53.050 -0.030 0.000 0.726 127 N CB -1.594 36.885 38.487 -0.013 0.000 0.908 127 N HN 0.565 nan 8.380 nan 0.000 0.542 128 T N -2.713 111.786 114.554 -0.091 0.000 2.940 128 T HA 0.767 4.529 4.350 -0.981 0.000 0.288 128 T C 0.394 174.980 174.700 -0.190 0.000 1.045 128 T CA -1.149 60.862 62.100 -0.150 0.000 1.018 128 T CB 2.413 71.183 68.868 -0.163 0.000 1.151 128 T HN 0.259 nan 8.240 nan 0.000 0.529 129 I N -0.665 119.747 120.570 -0.263 0.000 2.354 129 I HA 0.571 4.153 4.170 -0.981 0.000 0.286 129 I C -0.512 175.388 176.117 -0.362 0.000 1.007 129 I CA -0.616 60.490 61.300 -0.323 0.000 1.167 129 I CB 1.262 39.121 38.000 -0.235 0.000 1.320 129 I HN 0.446 nan 8.210 nan 0.000 0.458 130 E N 7.490 127.447 120.200 -0.405 0.000 2.266 130 E HA 0.533 4.294 4.350 -0.981 0.000 0.277 130 E C -0.690 175.566 176.600 -0.573 0.000 1.018 130 E CA -0.338 55.762 56.400 -0.499 0.000 0.840 130 E CB 2.346 31.760 29.700 -0.475 0.000 1.082 130 E HN 0.664 nan 8.360 nan 0.000 0.395 131 I N 2.722 122.887 120.570 -0.676 0.000 2.498 131 I HA 0.309 3.891 4.170 -0.981 0.000 0.290 131 I C -0.990 174.725 176.117 -0.669 0.000 1.032 131 I CA -0.863 60.123 61.300 -0.523 0.000 1.073 131 I CB 1.068 38.836 38.000 -0.388 0.000 1.251 131 I HN 0.347 nan 8.210 nan 0.000 0.426 132 Y N 3.673 123.829 120.300 -0.240 0.000 2.446 132 Y HA 0.710 4.671 4.550 -0.982 0.000 0.345 132 Y C 0.295 176.059 175.900 -0.227 0.000 0.984 132 Y CA -1.024 56.932 58.100 -0.240 0.000 1.058 132 Y CB 1.947 40.244 38.460 -0.272 0.000 1.220 132 Y HN 0.569 nan 8.280 nan 0.000 0.455 133 A N 3.568 126.357 122.820 -0.052 0.000 2.331 133 A HA 0.662 4.393 4.320 -0.981 0.000 0.283 133 A C -0.568 176.936 177.584 -0.134 0.000 1.142 133 A CA -0.505 51.473 52.037 -0.099 0.000 0.812 133 A CB -0.113 18.832 19.000 -0.091 0.000 1.074 133 A HN 0.741 nan 8.150 nan 0.000 0.497 134 I N 2.358 122.810 120.570 -0.196 0.000 2.331 134 I HA 0.189 3.770 4.170 -0.981 0.000 0.292 134 I C -0.053 175.844 176.117 -0.366 0.000 0.998 134 I CA -0.189 60.900 61.300 -0.351 0.000 1.267 134 I CB 1.314 38.959 38.000 -0.591 0.000 1.386 134 I HN 0.624 nan 8.210 nan 0.000 0.476 135 D N 5.475 125.668 120.400 -0.346 0.000 2.427 135 D HA 0.193 4.244 4.640 -0.981 0.000 0.226 135 D C 0.887 176.961 176.300 -0.376 0.000 1.076 135 D CA -0.320 53.518 54.000 -0.269 0.000 0.849 135 D CB 1.929 42.630 40.800 -0.166 0.000 1.052 135 D HN 0.774 nan 8.370 nan 0.000 0.515 136 G N 3.606 112.116 108.800 -0.483 0.000 2.572 136 G HA2 -0.189 3.182 3.960 -0.981 0.000 0.216 136 G HA3 -0.189 3.182 3.960 -0.981 0.000 0.216 136 G C 1.390 176.260 174.900 -0.051 0.000 1.133 136 G CA 0.229 45.024 45.100 -0.509 0.000 0.791 136 G HN 0.441 nan 8.290 nan 0.000 0.538 137 K N 0.334 120.729 120.400 -0.007 0.000 2.062 137 K HA 0.020 3.751 4.320 -0.981 0.000 0.205 137 K C 1.972 178.591 176.600 0.033 0.000 1.051 137 K CA 1.312 57.627 56.287 0.047 0.000 0.941 137 K CB -0.118 32.407 32.500 0.042 0.000 0.719 137 K HN 0.370 nan 8.250 nan 0.000 0.440 138 N N -1.351 117.346 118.700 -0.004 0.000 2.388 138 N HA 0.075 4.226 4.740 -0.981 0.000 0.176 138 N C 0.224 175.764 175.510 0.050 0.000 1.062 138 N CA 0.413 53.477 53.050 0.025 0.000 0.895 138 N CB 0.971 39.450 38.487 -0.013 0.000 1.018 138 N HN 0.291 nan 8.380 nan 0.000 0.456 139 G N 1.788 110.563 108.800 -0.041 0.000 2.204 139 G HA2 -0.253 3.118 3.960 -0.981 0.000 0.244 139 G HA3 -0.253 3.118 3.960 -0.981 0.000 0.244 139 G C 0.034 174.882 174.900 -0.085 0.000 1.062 139 G CA 0.503 45.582 45.100 -0.036 0.000 0.798 139 G HN 0.413 nan 8.290 nan 0.000 0.496 140 T N -1.746 112.687 114.554 -0.200 0.000 2.945 140 T HA 0.812 4.573 4.350 -0.981 0.000 0.286 140 T C -0.079 174.505 174.700 -0.193 0.000 1.025 140 T CA -1.014 60.949 62.100 -0.228 0.000 1.039 140 T CB 2.668 71.369 68.868 -0.278 0.000 1.068 140 T HN 0.623 nan 8.240 nan 0.000 0.497 141 L N 2.272 123.371 121.223 -0.207 0.000 2.385 141 L HA 0.508 4.260 4.340 -0.981 0.000 0.273 141 L C -0.438 176.263 176.870 -0.281 0.000 0.990 141 L CA -0.995 53.641 54.840 -0.339 0.000 0.821 141 L CB 2.005 43.664 42.059 -0.666 0.000 1.279 141 L HN 0.718 nan 8.230 nan 0.000 0.412 142 Q N 2.069 121.809 119.800 -0.101 0.000 2.310 142 Q HA 0.333 4.084 4.340 -0.981 0.000 0.270 142 Q C -0.644 175.365 176.000 0.014 0.000 1.025 142 Q CA -0.536 55.242 55.803 -0.042 0.000 0.772 142 Q CB 1.997 30.698 28.738 -0.062 0.000 1.253 142 Q HN 0.496 nan 8.270 nan 0.000 0.450 143 S N 3.285 118.982 115.700 -0.004 0.000 2.525 143 S HA 0.174 4.055 4.470 -0.981 0.000 0.285 143 S C 0.892 175.397 174.600 -0.159 0.000 1.283 143 S CA -0.373 57.693 58.200 -0.224 0.000 1.072 143 S CB -0.276 62.765 63.200 -0.265 0.000 0.867 143 S HN 0.650 nan 8.310 nan 0.000 0.492 144 I N 2.439 122.883 120.570 -0.209 0.000 3.856 144 I HA 0.300 3.882 4.170 -0.981 0.000 0.330 144 I C 0.405 176.494 176.117 -0.047 0.000 1.546 144 I CA -0.763 60.492 61.300 -0.075 0.000 1.132 144 I CB -0.216 37.720 38.000 -0.108 0.000 1.157 144 I HN 0.496 nan 8.210 nan 0.000 0.440 145 T N -2.440 111.996 114.554 -0.197 0.000 2.927 145 T HA 0.284 4.046 4.350 -0.981 0.000 0.281 145 T C -0.103 174.305 174.700 -0.486 0.000 0.998 145 T CA -0.564 61.378 62.100 -0.264 0.000 1.019 145 T CB 2.139 70.817 68.868 -0.317 0.000 1.061 145 T HN 0.073 nan 8.240 nan 0.000 0.518 146 D N 2.362 122.408 120.400 -0.590 0.000 2.358 146 D HA 0.154 4.205 4.640 -0.981 0.000 0.258 146 D C -0.971 175.005 176.300 -0.538 0.000 1.223 146 D CA -2.102 51.367 54.000 -0.886 0.000 0.886 146 D CB 1.293 41.793 40.800 -0.501 0.000 1.120 146 D HN 0.280 nan 8.370 nan 0.000 0.482 147 P HA -0.089 nan 4.420 nan 0.000 0.226 147 P C 0.590 177.765 177.300 -0.208 0.000 1.153 147 P CA 0.632 63.559 63.100 -0.288 0.000 0.777 147 P CB 0.621 32.186 31.700 -0.224 0.000 0.794 148 N N -0.426 118.146 118.700 -0.213 0.000 2.405 148 N HA -0.001 4.150 4.740 -0.981 0.000 0.175 148 N C 0.878 176.312 175.510 -0.127 0.000 1.051 148 N CA 0.325 53.293 53.050 -0.138 0.000 0.899 148 N CB 0.439 38.863 38.487 -0.105 0.000 1.000 148 N HN 0.166 nan 8.380 nan 0.000 0.451 149 R N 1.434 121.836 120.500 -0.162 0.000 2.629 149 R HA 0.245 3.997 4.340 -0.981 0.000 0.275 149 R C -2.755 173.449 176.300 -0.160 0.000 1.719 149 R CA -1.211 54.811 56.100 -0.131 0.000 1.472 149 R CB 1.270 31.512 30.300 -0.097 0.000 1.237 149 R HN -0.059 nan 8.270 nan 0.000 0.589 150 P HA 0.119 nan 4.420 nan 0.000 0.274 150 P C -0.094 177.102 177.300 -0.174 0.000 1.246 150 P CA -0.256 62.733 63.100 -0.185 0.000 0.795 150 P CB 1.152 32.749 31.700 -0.172 0.000 1.006 151 I N 0.750 121.187 120.570 -0.221 0.000 2.278 151 I HA 0.170 3.751 4.170 -0.981 0.000 0.300 151 I C 0.944 176.894 176.117 -0.278 0.000 1.174 151 I CA -0.275 60.861 61.300 -0.274 0.000 1.347 151 I CB -0.392 37.383 38.000 -0.374 0.000 1.473 151 I HN 0.276 nan 8.210 nan 0.000 0.595 152 A N 4.589 127.307 122.820 -0.170 0.000 2.331 152 A HA 0.506 4.237 4.320 -0.981 0.000 0.283 152 A C 0.223 177.778 177.584 -0.049 0.000 1.142 152 A CA -0.243 51.729 52.037 -0.108 0.000 0.812 152 A CB 0.880 19.842 19.000 -0.063 0.000 1.074 152 A HN 0.539 nan 8.150 nan 0.000 0.497 153 S N 1.137 116.822 115.700 -0.026 0.000 2.578 153 S HA 0.531 4.412 4.470 -0.981 0.000 0.283 153 S C 0.993 175.624 174.600 0.052 0.000 1.195 153 S CA 0.005 58.248 58.200 0.072 0.000 1.050 153 S CB 1.288 64.525 63.200 0.061 0.000 1.012 153 S HN 1.384 nan 8.310 nan 0.000 0.511 154 A N 4.205 127.064 122.820 0.065 0.000 2.251 154 A HA 0.348 4.079 4.320 -0.981 0.000 0.209 154 A C 0.649 178.243 177.584 0.017 0.000 1.187 154 A CA -0.013 52.042 52.037 0.030 0.000 0.823 154 A CB -0.505 18.508 19.000 0.022 0.000 0.846 154 A HN 0.794 nan 8.150 nan 0.000 0.486 155 I N 0.533 121.116 120.570 0.022 0.000 2.588 155 I HA 0.024 3.605 4.170 -0.981 0.000 0.283 155 I C 0.612 176.735 176.117 0.011 0.000 1.119 155 I CA -0.503 60.806 61.300 0.015 0.000 1.419 155 I CB 0.768 38.782 38.000 0.024 0.000 1.394 155 I HN 0.117 nan 8.210 nan 0.000 0.562 156 D N 3.464 123.866 120.400 0.003 0.000 2.149 156 D HA -0.149 3.902 4.640 -0.981 0.000 0.198 156 D C 0.590 176.887 176.300 -0.006 0.000 0.990 156 D CA 1.629 55.627 54.000 -0.004 0.000 0.839 156 D CB 0.149 40.944 40.800 -0.010 0.000 0.948 156 D HN 0.550 nan 8.370 nan 0.000 0.460 157 E N 0.139 120.336 120.200 -0.004 0.000 2.448 157 E HA 0.243 4.005 4.350 -0.981 0.000 0.288 157 E C -0.844 175.776 176.600 0.033 0.000 0.936 157 E CA -0.446 55.952 56.400 -0.003 0.000 0.809 157 E CB 1.484 31.158 29.700 -0.044 0.000 1.408 157 E HN -0.105 nan 8.360 nan 0.000 0.393 158 V N 2.175 122.127 119.914 0.064 0.000 2.843 158 V HA 0.203 3.734 4.120 -0.981 0.000 0.305 158 V C -0.183 176.049 176.094 0.231 0.000 1.065 158 V CA 0.477 62.851 62.300 0.123 0.000 1.116 158 V CB 0.633 32.510 31.823 0.090 0.000 0.968 158 V HN 0.868 nan 8.190 nan 0.000 0.487 159 Y N 2.628 122.977 120.300 0.081 0.000 3.196 159 Y HA 0.554 4.508 4.550 -0.994 0.000 0.151 159 Y C 1.689 177.672 175.900 0.139 0.000 0.881 159 Y CA -0.057 58.100 58.100 0.094 0.000 1.879 159 Y CB 0.480 38.989 38.460 0.082 0.000 1.346 159 Y HN 0.890 nan 8.280 nan 0.000 0.308 160 G N 1.027 109.905 108.800 0.130 0.000 2.527 160 G HA2 0.323 3.695 3.960 -0.981 0.000 0.248 160 G HA3 0.323 3.695 3.960 -0.981 0.000 0.248 160 G C -1.762 173.268 174.900 0.217 0.000 1.231 160 G CA 0.124 45.260 45.100 0.060 0.000 0.838 160 G HN 0.237 nan 8.290 nan 0.000 0.570 161 F N 0.102 120.078 119.950 0.043 0.000 2.628 161 F HA 0.618 4.560 4.527 -0.975 0.000 0.309 161 F C -0.366 175.494 175.800 0.100 0.000 1.108 161 F CA -0.693 57.347 58.000 0.067 0.000 0.971 161 F CB 2.381 41.410 39.000 0.049 0.000 1.279 161 F HN 0.684 nan 8.300 nan 0.000 0.441 162 S N 4.863 120.098 115.700 -0.774 0.000 2.537 162 S HA 0.735 4.617 4.470 -0.981 0.000 0.271 162 S C -1.846 172.455 174.600 -0.499 0.000 1.148 162 S CA -0.628 57.361 58.200 -0.351 0.000 0.868 162 S CB 1.067 64.234 63.200 -0.055 0.000 1.115 162 S HN 0.715 nan 8.310 nan 0.000 0.461 163 L N 3.074 124.256 121.223 -0.069 0.000 2.365 163 L HA 0.731 4.482 4.340 -0.981 0.000 0.267 163 L C -1.157 175.888 176.870 0.292 0.000 1.033 163 L CA -0.878 54.033 54.840 0.118 0.000 0.802 163 L CB 1.509 43.711 42.059 0.238 0.000 1.267 163 L HN 0.799 nan 8.230 nan 0.000 0.457 164 Y N 0.708 121.143 120.300 0.226 0.000 2.442 164 Y HA 0.300 4.267 4.550 -0.972 0.000 0.330 164 Y C -1.303 174.785 175.900 0.314 0.000 1.100 164 Y CA -1.003 57.248 58.100 0.252 0.000 1.034 164 Y CB 1.122 39.715 38.460 0.222 0.000 1.285 164 Y HN 0.524 nan 8.280 nan 0.000 0.440 165 H N 4.764 123.564 119.070 -0.450 0.000 2.762 165 H HA 0.404 4.370 4.556 -0.983 0.000 0.310 165 H C -0.971 173.849 175.328 -0.847 0.000 1.004 165 H CA -0.406 55.239 56.048 -0.671 0.000 1.267 165 H CB 1.296 30.723 29.762 -0.558 0.000 1.437 165 H HN 0.683 nan 8.280 nan 0.000 0.498 166 S N 3.831 118.942 115.700 -0.981 0.000 2.481 166 S HA -0.026 3.856 4.470 -0.981 0.000 0.282 166 S C 1.179 175.416 174.600 -0.605 0.000 1.243 166 S CA -0.412 57.377 58.200 -0.686 0.000 1.078 166 S CB 0.727 63.805 63.200 -0.203 0.000 0.916 166 S HN 0.744 nan 8.310 nan 0.000 0.495 167 Q N 3.824 123.354 119.800 -0.451 0.000 2.435 167 Q HA -0.004 3.748 4.340 -0.981 0.000 0.207 167 Q C 1.757 177.630 176.000 -0.211 0.000 0.956 167 Q CA 0.753 56.327 55.803 -0.383 0.000 0.917 167 Q CB 0.003 28.579 28.738 -0.271 0.000 0.997 167 Q HN 0.747 nan 8.270 nan 0.000 0.497 168 K N 0.259 120.579 120.400 -0.134 0.000 2.044 168 K HA -0.081 3.651 4.320 -0.981 0.000 0.204 168 K C 1.915 178.484 176.600 -0.050 0.000 1.049 168 K CA 1.694 57.946 56.287 -0.059 0.000 0.945 168 K CB 0.270 32.770 32.500 0.000 0.000 0.724 168 K HN 0.231 nan 8.250 nan 0.000 0.440 169 T N -4.489 110.036 114.554 -0.048 0.000 3.023 169 T HA 0.234 3.996 4.350 -0.981 0.000 0.249 169 T C 1.317 175.989 174.700 -0.046 0.000 1.050 169 T CA 0.607 62.697 62.100 -0.016 0.000 1.088 169 T CB 0.745 69.645 68.868 0.053 0.000 0.946 169 T HN 0.356 nan 8.240 nan 0.000 0.480 170 G N 1.586 110.309 108.800 -0.128 0.000 2.175 170 G HA2 -0.210 3.162 3.960 -0.981 0.000 0.244 170 G HA3 -0.210 3.162 3.960 -0.981 0.000 0.244 170 G C -0.034 174.841 174.900 -0.042 0.000 0.982 170 G CA 0.021 45.058 45.100 -0.105 0.000 0.641 170 G HN 0.674 nan 8.290 nan 0.000 0.527 171 K N -0.237 120.132 120.400 -0.051 0.000 2.185 171 K HA 0.552 4.283 4.320 -0.981 0.000 0.271 171 K C -0.578 175.944 176.600 -0.130 0.000 1.013 171 K CA -0.381 55.877 56.287 -0.048 0.000 0.943 171 K CB 0.689 33.134 32.500 -0.091 0.000 0.998 171 K HN 0.182 nan 8.250 nan 0.000 0.468 172 Y N 1.023 121.229 120.300 -0.155 0.000 2.360 172 Y HA 0.313 4.273 4.550 -0.984 0.000 0.337 172 Y C -0.552 175.192 175.900 -0.259 0.000 1.039 172 Y CA -0.474 57.613 58.100 -0.022 0.000 1.109 172 Y CB 0.986 39.578 38.460 0.220 0.000 1.201 172 Y HN 0.396 nan 8.280 nan 0.000 0.458 173 Y N 0.419 120.917 120.300 0.330 0.000 2.545 173 Y HA 0.757 4.722 4.550 -0.976 0.000 0.348 173 Y C -0.450 175.594 175.900 0.240 0.000 1.002 173 Y CA -1.489 56.788 58.100 0.294 0.000 1.039 173 Y CB 2.061 40.726 38.460 0.341 0.000 1.271 173 Y HN 0.602 nan 8.280 nan 0.000 0.467 174 A N 2.926 125.959 122.820 0.354 0.000 2.319 174 A HA 0.798 4.530 4.320 -0.981 0.000 0.310 174 A C -1.198 176.419 177.584 0.055 0.000 1.152 174 A CA -0.636 51.508 52.037 0.179 0.000 0.783 174 A CB 0.419 19.616 19.000 0.329 0.000 1.184 174 A HN 0.701 nan 8.150 nan 0.000 0.474 175 M N 2.145 121.578 119.600 -0.278 0.000 2.336 175 M HA 0.608 4.500 4.480 -0.981 0.000 0.342 175 M C -0.487 175.598 176.300 -0.358 0.000 1.128 175 M CA -0.415 54.706 55.300 -0.298 0.000 1.016 175 M CB 1.896 34.434 32.600 -0.103 0.000 1.665 175 M HN 0.465 nan 8.290 nan 0.000 0.445 176 V N 2.410 122.170 119.914 -0.258 0.000 2.841 176 V HA 0.881 4.412 4.120 -0.981 0.000 0.310 176 V C -0.752 175.300 176.094 -0.070 0.000 1.090 176 V CA -0.284 62.010 62.300 -0.010 0.000 0.930 176 V CB 2.597 34.535 31.823 0.193 0.000 1.014 176 V HN 0.984 nan 8.190 nan 0.000 0.425 177 T N 2.582 117.190 114.554 0.090 0.000 2.940 177 T HA 0.898 4.660 4.350 -0.981 0.000 0.288 177 T C 0.165 174.968 174.700 0.171 0.000 1.045 177 T CA -0.040 62.137 62.100 0.128 0.000 1.018 177 T CB 1.778 70.765 68.868 0.199 0.000 1.151 177 T HN 1.131 nan 8.240 nan 0.000 0.529 178 G N -0.206 108.684 108.800 0.151 0.000 2.971 178 G HA2 0.508 3.879 3.960 -0.981 0.000 0.235 178 G HA3 0.508 3.879 3.960 -0.981 0.000 0.235 178 G C 0.208 175.168 174.900 0.100 0.000 1.351 178 G CA -0.754 44.414 45.100 0.114 0.000 1.039 178 G HN 0.597 nan 8.290 nan 0.000 0.563 179 K N -0.685 119.691 120.400 -0.041 0.000 2.361 179 K HA 0.145 3.876 4.320 -0.981 0.000 0.194 179 K C 0.999 177.574 176.600 -0.041 0.000 1.032 179 K CA 0.457 56.651 56.287 -0.155 0.000 1.048 179 K CB 0.886 33.239 32.500 -0.243 0.000 0.842 179 K HN 0.356 nan 8.250 nan 0.000 0.526 180 E N -0.614 119.589 120.200 0.004 0.000 2.538 180 E HA 0.159 3.920 4.350 -0.981 0.000 0.207 180 E C 0.440 177.067 176.600 0.046 0.000 1.002 180 E CA 0.185 56.598 56.400 0.022 0.000 0.952 180 E CB 1.060 30.766 29.700 0.010 0.000 1.031 180 E HN 0.350 nan 8.360 nan 0.000 0.476 181 G N 0.727 109.567 108.800 0.068 0.000 2.184 181 G HA2 -0.237 3.134 3.960 -0.981 0.000 0.206 181 G HA3 -0.237 3.134 3.960 -0.981 0.000 0.206 181 G C -0.180 174.761 174.900 0.067 0.000 0.995 181 G CA -0.277 44.868 45.100 0.074 0.000 0.651 181 G HN 0.238 nan 8.290 nan 0.000 0.511 182 E N -0.378 119.855 120.200 0.055 0.000 2.398 182 E HA 0.588 4.349 4.350 -0.981 0.000 0.263 182 E C -0.397 176.216 176.600 0.022 0.000 1.046 182 E CA -0.043 56.374 56.400 0.028 0.000 0.908 182 E CB 0.743 30.449 29.700 0.011 0.000 0.963 182 E HN 0.402 nan 8.360 nan 0.000 0.431 183 F N 0.993 120.775 119.950 -0.280 0.000 2.569 183 F HA 0.412 3.950 4.527 -1.648 0.000 0.312 183 F C -1.018 174.520 175.800 -0.437 0.000 1.109 183 F CA -0.506 57.220 58.000 -0.458 0.000 0.919 183 F CB 1.620 40.040 39.000 -0.968 0.000 1.211 183 F HN 0.360 nan 8.300 nan 0.000 0.446 184 E N 4.164 123.652 120.200 -1.188 0.000 2.308 184 E HA 0.238 3.999 4.350 -0.981 0.000 0.275 184 E C -1.783 174.185 176.600 -1.054 0.000 0.890 184 E CA -0.957 54.909 56.400 -0.891 0.000 0.754 184 E CB 2.607 32.073 29.700 -0.390 0.000 1.207 184 E HN 0.643 nan 8.360 nan 0.000 0.426 185 Q N 2.592 121.918 119.800 -0.790 0.000 2.340 185 Q HA 0.406 4.158 4.340 -0.981 0.000 0.268 185 Q C -1.781 174.034 176.000 -0.308 0.000 1.031 185 Q CA -0.667 54.894 55.803 -0.403 0.000 0.804 185 Q CB 1.192 29.823 28.738 -0.178 0.000 1.286 185 Q HN 0.500 nan 8.270 nan 0.000 0.448 186 Y N 1.071 121.409 120.300 0.063 0.000 2.409 186 Y HA 0.262 4.230 4.550 -0.970 0.000 0.343 186 Y C -0.301 175.722 175.900 0.204 0.000 0.973 186 Y CA -0.822 57.344 58.100 0.111 0.000 1.064 186 Y CB 1.923 40.416 38.460 0.055 0.000 1.207 186 Y HN 0.575 nan 8.280 nan 0.000 0.452 187 E N 4.105 124.471 120.200 0.276 0.000 2.194 187 E HA 0.338 4.099 4.350 -0.981 0.000 0.284 187 E C -1.345 175.296 176.600 0.069 0.000 1.035 187 E CA -0.389 56.035 56.400 0.041 0.000 0.836 187 E CB 0.603 30.324 29.700 0.036 0.000 1.070 187 E HN 0.624 nan 8.360 nan 0.000 0.401 188 L N 5.332 126.581 121.223 0.043 0.000 2.260 188 L HA 0.370 4.121 4.340 -0.981 0.000 0.289 188 L C -0.013 177.006 176.870 0.248 0.000 1.057 188 L CA -0.526 54.392 54.840 0.130 0.000 0.811 188 L CB 0.521 42.650 42.059 0.116 0.000 1.184 188 L HN 0.451 nan 8.230 nan 0.000 0.429 189 N N 2.096 120.921 118.700 0.208 0.000 2.240 189 N HA 0.538 4.689 4.740 -0.981 0.000 0.302 189 N C -0.739 174.913 175.510 0.236 0.000 1.106 189 N CA -0.582 52.598 53.050 0.217 0.000 0.778 189 N CB 2.550 41.095 38.487 0.097 0.000 1.431 189 N HN 0.545 nan 8.380 nan 0.000 0.479 190 A N 1.027 123.984 122.820 0.228 0.000 2.302 190 A HA 0.308 4.039 4.320 -0.981 0.000 0.295 190 A C 0.027 177.661 177.584 0.083 0.000 1.235 190 A CA -0.467 51.679 52.037 0.181 0.000 0.876 190 A CB -0.294 18.801 19.000 0.159 0.000 1.133 190 A HN 0.712 nan 8.150 nan 0.000 0.533 191 D N 1.788 122.232 120.400 0.073 0.000 2.433 191 D HA 0.190 4.242 4.640 -0.981 0.000 0.255 191 D C 0.429 176.744 176.300 0.024 0.000 1.226 191 D CA -0.425 53.606 54.000 0.052 0.000 1.015 191 D CB 0.557 41.400 40.800 0.071 0.000 1.091 191 D HN 0.374 nan 8.370 nan 0.000 0.527 192 K N -0.839 119.571 120.400 0.018 0.000 2.505 192 K HA 0.101 3.832 4.320 -0.981 0.000 0.192 192 K C 0.390 176.980 176.600 -0.017 0.000 1.025 192 K CA 0.021 56.307 56.287 -0.003 0.000 1.086 192 K CB -0.038 32.463 32.500 0.001 0.000 0.840 192 K HN 0.297 nan 8.250 nan 0.000 0.514 193 N N -0.317 118.378 118.700 -0.009 0.000 2.254 193 N HA 0.021 4.173 4.740 -0.981 0.000 0.190 193 N C 0.886 176.244 175.510 -0.254 0.000 1.107 193 N CA 0.761 53.788 53.050 -0.037 0.000 0.869 193 N CB 1.482 40.044 38.487 0.124 0.000 0.983 193 N HN 0.296 nan 8.380 nan 0.000 0.487 194 G N 0.111 108.767 108.800 -0.240 0.000 2.144 194 G HA2 -0.230 3.141 3.960 -0.981 0.000 0.218 194 G HA3 -0.230 3.141 3.960 -0.981 0.000 0.218 194 G C -0.511 174.111 174.900 -0.462 0.000 0.988 194 G CA -0.171 44.710 45.100 -0.365 0.000 0.659 194 G HN 0.271 nan 8.290 nan 0.000 0.522 195 Y N -0.670 119.604 120.300 -0.044 0.000 2.650 195 Y HA 0.770 4.731 4.550 -0.981 0.000 0.331 195 Y C 0.895 176.751 175.900 -0.074 0.000 1.082 195 Y CA -1.523 56.532 58.100 -0.076 0.000 1.171 195 Y CB 1.053 39.459 38.460 -0.089 0.000 1.326 195 Y HN 0.055 nan 8.280 nan 0.000 0.513 196 I N 1.225 121.828 120.570 0.056 0.000 2.321 196 I HA 0.324 3.906 4.170 -0.981 0.000 0.291 196 I C -0.367 175.718 176.117 -0.054 0.000 0.998 196 I CA -0.152 61.109 61.300 -0.065 0.000 1.227 196 I CB 1.117 38.923 38.000 -0.324 0.000 1.368 196 I HN 0.472 nan 8.210 nan 0.000 0.466 197 S N 3.435 119.132 115.700 -0.004 0.000 2.681 197 S HA 0.819 4.701 4.470 -0.981 0.000 0.299 197 S C 0.009 174.612 174.600 0.005 0.000 1.113 197 S CA -0.651 57.544 58.200 -0.009 0.000 1.013 197 S CB 2.042 65.258 63.200 0.027 0.000 1.076 197 S HN 0.799 nan 8.310 nan 0.000 0.534 198 G N 1.156 109.965 108.800 0.014 0.000 2.687 198 G HA2 0.630 4.001 3.960 -0.981 0.000 0.301 198 G HA3 0.630 4.001 3.960 -0.981 0.000 0.301 198 G C -1.652 173.375 174.900 0.213 0.000 1.416 198 G CA -0.926 44.233 45.100 0.098 0.000 1.005 198 G HN 0.621 nan 8.290 nan 0.000 0.509 199 K N 1.076 121.628 120.400 0.254 0.000 2.345 199 K HA 0.552 4.283 4.320 -0.981 0.000 0.255 199 K C -0.430 176.244 176.600 0.122 0.000 0.934 199 K CA -1.044 55.362 56.287 0.199 0.000 0.801 199 K CB 2.854 35.418 32.500 0.107 0.000 1.137 199 K HN 0.319 nan 8.250 nan 0.000 0.424 200 K N 2.875 123.243 120.400 -0.052 0.000 2.402 200 K HA 0.005 3.737 4.320 -0.981 0.000 0.285 200 K C 0.589 177.092 176.600 -0.163 0.000 1.054 200 K CA -0.090 55.965 56.287 -0.387 0.000 1.001 200 K CB 0.600 32.850 32.500 -0.416 0.000 0.946 200 K HN 0.683 nan 8.250 nan 0.000 0.473 201 V N 1.415 121.248 119.914 -0.135 0.000 3.570 201 V HA 0.324 3.856 4.120 -0.981 0.000 0.257 201 V C 0.429 176.510 176.094 -0.021 0.000 1.272 201 V CA -0.155 62.138 62.300 -0.011 0.000 1.079 201 V CB -0.019 31.876 31.823 0.120 0.000 0.829 201 V HN 0.741 nan 8.190 nan 0.000 0.454 202 R N 0.272 120.721 120.500 -0.084 0.000 2.604 202 R HA 0.756 4.507 4.340 -0.981 0.000 0.270 202 R C -1.834 174.403 176.300 -0.105 0.000 1.052 202 R CA 0.297 56.389 56.100 -0.015 0.000 0.902 202 R CB 2.177 32.533 30.300 0.092 0.000 1.233 202 R HN 0.473 nan 8.270 nan 0.000 0.455 203 A N 3.598 126.414 122.820 -0.007 0.000 2.513 203 A HA 0.697 4.428 4.320 -0.981 0.000 0.296 203 A C -1.631 176.022 177.584 0.116 0.000 1.052 203 A CA -0.631 51.359 52.037 -0.078 0.000 0.714 203 A CB 0.798 19.722 19.000 -0.127 0.000 1.279 203 A HN 0.635 nan 8.150 nan 0.000 0.397 204 F N -0.216 119.784 119.950 0.083 0.000 2.745 204 F HA 0.901 5.691 4.527 0.438 0.000 0.316 204 F C -0.820 174.983 175.800 0.005 0.000 1.155 204 F CA -1.220 56.783 58.000 0.005 0.000 0.937 204 F CB 1.574 40.530 39.000 -0.074 0.000 1.361 204 F HN 0.456 nan 8.300 nan 0.000 0.472 205 K N 1.762 122.330 120.400 0.280 0.000 2.450 205 K HA 0.605 4.337 4.320 -0.981 0.000 0.257 205 K C -1.447 175.230 176.600 0.128 0.000 0.953 205 K CA -0.408 55.968 56.287 0.147 0.000 0.844 205 K CB 1.388 33.935 32.500 0.079 0.000 1.103 205 K HN 0.818 nan 8.250 nan 0.000 0.429 206 M N 2.659 122.315 119.600 0.093 0.000 2.368 206 M HA 0.240 4.132 4.480 -0.981 0.000 0.311 206 M C 1.473 177.773 176.300 0.002 0.000 1.168 206 M CA -0.462 54.834 55.300 -0.006 0.000 1.044 206 M CB 0.910 33.477 32.600 -0.055 0.000 1.506 206 M HN 0.710 nan 8.290 nan 0.000 0.475 207 N N 0.067 118.758 118.700 -0.015 0.000 2.043 207 N HA -0.122 4.029 4.740 -0.981 0.000 0.193 207 N C 0.102 175.643 175.510 0.052 0.000 1.037 207 N CA 1.629 54.697 53.050 0.031 0.000 0.851 207 N CB 0.331 38.853 38.487 0.059 0.000 1.027 207 N HN 0.710 nan 8.380 nan 0.000 0.422 208 S N -1.359 114.383 115.700 0.070 0.000 2.806 208 S HA 0.187 4.068 4.470 -0.981 0.000 0.306 208 S C -0.638 174.021 174.600 0.098 0.000 1.167 208 S CA -0.844 57.403 58.200 0.080 0.000 0.847 208 S CB 1.848 65.102 63.200 0.090 0.000 1.216 208 S HN 0.231 nan 8.310 nan 0.000 0.532 209 Q N 1.142 121.004 119.800 0.104 0.000 2.320 209 Q HA 0.229 3.981 4.340 -0.981 0.000 0.311 209 Q C -0.395 175.722 176.000 0.195 0.000 1.083 209 Q CA 0.610 56.499 55.803 0.143 0.000 1.001 209 Q CB -0.089 28.729 28.738 0.133 0.000 1.074 209 Q HN 0.775 nan 8.270 nan 0.000 0.379 210 T N 0.461 115.153 114.554 0.229 0.000 2.893 210 T HA 0.482 4.243 4.350 -0.981 0.000 0.291 210 T C 0.009 174.860 174.700 0.251 0.000 1.028 210 T CA -0.731 61.502 62.100 0.222 0.000 0.995 210 T CB 2.107 71.082 68.868 0.177 0.000 1.051 210 T HN 0.796 nan 8.240 nan 0.000 0.470 211 E N 1.358 121.645 120.200 0.145 0.000 3.902 211 E HA 0.263 4.025 4.350 -0.981 0.000 0.247 211 E C 1.084 177.701 176.600 0.029 0.000 1.284 211 E CA -0.131 56.261 56.400 -0.014 0.000 1.773 211 E CB -0.012 29.497 29.700 -0.318 0.000 1.684 211 E HN 0.899 nan 8.360 nan 0.000 0.762 212 G N 2.635 111.472 108.800 0.062 0.000 2.254 212 G HA2 0.310 3.681 3.960 -0.981 0.000 0.253 212 G HA3 0.310 3.681 3.960 -0.981 0.000 0.253 212 G C -0.302 174.685 174.900 0.145 0.000 1.246 212 G CA 0.432 45.594 45.100 0.103 0.000 0.946 212 G HN 0.110 nan 8.290 nan 0.000 0.474 213 M N 1.273 120.960 119.600 0.145 0.000 2.433 213 M HA 0.605 4.496 4.480 -0.981 0.000 0.290 213 M C -0.491 175.915 176.300 0.178 0.000 1.173 213 M CA -0.683 54.718 55.300 0.168 0.000 0.905 213 M CB 2.843 35.525 32.600 0.136 0.000 1.692 213 M HN 0.641 nan 8.290 nan 0.000 0.462 214 A N 1.808 124.764 122.820 0.226 0.000 2.517 214 A HA 0.920 4.651 4.320 -0.981 0.000 0.297 214 A C -1.610 176.154 177.584 0.300 0.000 1.050 214 A CA -0.597 51.588 52.037 0.247 0.000 0.694 214 A CB 1.536 20.672 19.000 0.228 0.000 1.277 214 A HN 0.901 nan 8.150 nan 0.000 0.400 215 A N 1.580 124.570 122.820 0.284 0.000 2.331 215 A HA 0.670 4.401 4.320 -0.981 0.000 0.320 215 A C -0.862 176.963 177.584 0.401 0.000 1.138 215 A CA -0.423 51.775 52.037 0.268 0.000 0.790 215 A CB 0.842 19.968 19.000 0.211 0.000 1.206 215 A HN 0.730 nan 8.150 nan 0.000 0.470 216 D N 2.121 122.752 120.400 0.385 0.000 2.365 216 D HA 0.133 4.184 4.640 -0.981 0.000 0.237 216 D C -0.070 176.545 176.300 0.525 0.000 1.190 216 D CA -0.067 54.224 54.000 0.486 0.000 0.867 216 D CB 0.908 41.988 40.800 0.468 0.000 1.050 216 D HN 0.451 nan 8.370 nan 0.000 0.491 217 D N 2.861 123.567 120.400 0.511 0.000 2.178 217 D HA -0.136 3.916 4.640 -0.981 0.000 0.201 217 D C 1.457 177.846 176.300 0.149 0.000 0.980 217 D CA 1.085 55.261 54.000 0.294 0.000 0.842 217 D CB 0.428 41.266 40.800 0.064 0.000 0.948 217 D HN 0.630 nan 8.370 nan 0.000 0.472 218 E N -0.759 119.532 120.200 0.153 0.000 2.060 218 E HA -0.071 3.691 4.350 -0.981 0.000 0.189 218 E C 1.739 178.311 176.600 -0.047 0.000 0.974 218 E CA 0.472 56.853 56.400 -0.032 0.000 0.808 218 E CB -0.148 29.468 29.700 -0.140 0.000 0.768 218 E HN 0.400 nan 8.360 nan 0.000 0.453 219 Y N 0.142 120.539 120.300 0.161 0.000 2.519 219 Y HA 0.103 4.064 4.550 -0.983 0.000 0.287 219 Y C 1.460 177.418 175.900 0.097 0.000 1.128 219 Y CA 0.470 58.638 58.100 0.113 0.000 1.282 219 Y CB 0.720 39.245 38.460 0.108 0.000 1.027 219 Y HN 0.160 nan 8.280 nan 0.000 0.551 220 G N 0.721 109.695 108.800 0.290 0.000 2.182 220 G HA2 -0.250 3.121 3.960 -0.981 0.000 0.248 220 G HA3 -0.250 3.121 3.960 -0.981 0.000 0.248 220 G C -0.296 174.598 174.900 -0.011 0.000 1.042 220 G CA 0.258 45.473 45.100 0.191 0.000 0.775 220 G HN 0.224 nan 8.290 nan 0.000 0.501 221 S N -0.926 114.772 115.700 -0.002 0.000 2.549 221 S HA 0.788 4.670 4.470 -0.981 0.000 0.297 221 S C -0.397 174.047 174.600 -0.259 0.000 1.115 221 S CA -0.678 57.416 58.200 -0.176 0.000 1.059 221 S CB 2.274 65.347 63.200 -0.211 0.000 1.046 221 S HN 0.962 nan 8.310 nan 0.000 0.506 222 L N 2.946 123.960 121.223 -0.348 0.000 2.356 222 L HA 0.577 4.329 4.340 -0.981 0.000 0.277 222 L C -2.027 174.694 176.870 -0.249 0.000 0.996 222 L CA -0.414 54.300 54.840 -0.209 0.000 0.822 222 L CB 0.755 42.724 42.059 -0.149 0.000 1.256 222 L HN 0.630 nan 8.230 nan 0.000 0.413 223 Y N 5.722 126.087 120.300 0.108 0.000 2.331 223 Y HA 0.643 4.607 4.550 -0.976 0.000 0.338 223 Y C -0.109 175.893 175.900 0.170 0.000 0.992 223 Y CA -0.495 57.685 58.100 0.134 0.000 1.121 223 Y CB 1.397 39.906 38.460 0.082 0.000 1.184 223 Y HN 0.392 nan 8.280 nan 0.000 0.469 224 I N 2.964 123.754 120.570 0.368 0.000 2.465 224 I HA 0.603 4.184 4.170 -0.981 0.000 0.291 224 I C -0.494 175.834 176.117 0.351 0.000 1.014 224 I CA -1.133 60.357 61.300 0.316 0.000 1.093 224 I CB 1.921 40.084 38.000 0.272 0.000 1.267 224 I HN 0.665 nan 8.210 nan 0.000 0.431 225 A N 5.236 128.219 122.820 0.272 0.000 2.260 225 A HA 0.346 4.078 4.320 -0.981 0.000 0.312 225 A C -0.135 177.606 177.584 0.263 0.000 1.321 225 A CA -0.369 51.822 52.037 0.256 0.000 0.928 225 A CB 0.297 19.410 19.000 0.188 0.000 1.158 225 A HN 0.778 nan 8.150 nan 0.000 0.542 226 E N 2.908 123.309 120.200 0.335 0.000 1.993 226 E HA 0.133 3.895 4.350 -0.981 0.000 0.271 226 E C 0.405 177.142 176.600 0.227 0.000 1.008 226 E CA -0.208 56.371 56.400 0.298 0.000 0.814 226 E CB 0.319 30.273 29.700 0.424 0.000 1.098 226 E HN 0.798 nan 8.360 nan 0.000 0.407 227 E N 2.680 122.991 120.200 0.185 0.000 2.196 227 E HA -0.279 3.482 4.350 -0.981 0.000 0.222 227 E C 0.507 177.178 176.600 0.119 0.000 1.072 227 E CA 1.754 58.241 56.400 0.146 0.000 0.902 227 E CB 0.090 29.879 29.700 0.148 0.000 0.780 227 E HN 0.550 nan 8.360 nan 0.000 0.467 228 D N -1.283 119.188 120.400 0.118 0.000 2.349 228 D HA 0.043 4.095 4.640 -0.981 0.000 0.214 228 D C 1.184 177.541 176.300 0.094 0.000 1.063 228 D CA 0.376 54.431 54.000 0.091 0.000 0.847 228 D CB 0.568 41.416 40.800 0.080 0.000 0.933 228 D HN 0.106 nan 8.370 nan 0.000 0.513 229 E N 0.025 120.303 120.200 0.129 0.000 2.870 229 E HA 0.492 4.254 4.350 -0.981 0.000 0.185 229 E C -0.293 176.347 176.600 0.067 0.000 1.084 229 E CA 0.228 56.704 56.400 0.126 0.000 1.246 229 E CB 0.931 30.766 29.700 0.226 0.000 1.382 229 E HN 0.032 nan 8.360 nan 0.000 0.492 230 A N -0.414 122.467 122.820 0.101 0.000 2.540 230 A HA 0.571 4.303 4.320 -0.981 0.000 0.291 230 A C -1.585 176.008 177.584 0.016 0.000 1.083 230 A CA -0.730 51.263 52.037 -0.073 0.000 0.650 230 A CB 0.486 19.228 19.000 -0.429 0.000 1.292 230 A HN 0.113 nan 8.150 nan 0.000 0.435 231 I N 0.849 121.362 120.570 -0.094 0.000 2.321 231 I HA 0.340 3.921 4.170 -0.981 0.000 0.291 231 I C -1.005 175.074 176.117 -0.064 0.000 0.998 231 I CA -0.032 61.284 61.300 0.026 0.000 1.227 231 I CB 0.894 38.860 38.000 -0.057 0.000 1.368 231 I HN 0.629 nan 8.210 nan 0.000 0.466 232 W N 6.030 127.343 121.300 0.022 0.000 2.516 232 W HA 0.517 4.630 4.660 -0.912 0.000 0.343 232 W C 0.055 176.489 176.519 -0.142 0.000 1.094 232 W CA -0.632 56.645 57.345 -0.113 0.000 1.250 232 W CB 1.031 30.426 29.460 -0.109 0.000 1.308 232 W HN 0.236 nan 8.180 nan 0.000 0.588 233 K N 2.590 122.909 120.400 -0.135 0.000 2.413 233 K HA 0.563 4.294 4.320 -0.981 0.000 0.257 233 K C -1.578 174.749 176.600 -0.455 0.000 0.946 233 K CA -0.403 55.704 56.287 -0.301 0.000 0.823 233 K CB 0.734 33.059 32.500 -0.292 0.000 1.109 233 K HN 0.391 nan 8.250 nan 0.000 0.427 234 F N 0.269 120.078 119.950 -0.235 0.000 2.654 234 F HA 0.368 4.398 4.527 -0.829 0.000 0.334 234 F C 0.537 176.189 175.800 -0.247 0.000 1.078 234 F CA -0.884 56.990 58.000 -0.211 0.000 0.986 234 F CB 1.879 40.754 39.000 -0.208 0.000 1.362 234 F HN 0.345 nan 8.300 nan 0.000 0.498 235 S N 0.098 115.820 115.700 0.037 0.000 2.562 235 S HA 0.547 4.429 4.470 -0.981 0.000 0.275 235 S C 0.594 175.118 174.600 -0.127 0.000 1.281 235 S CA -0.066 58.096 58.200 -0.063 0.000 1.045 235 S CB 1.199 64.377 63.200 -0.036 0.000 0.962 235 S HN 0.742 nan 8.310 nan 0.000 0.503 236 A N 3.774 126.429 122.820 -0.275 0.000 2.178 236 A HA 0.225 3.957 4.320 -0.981 0.000 0.211 236 A C 0.765 178.069 177.584 -0.466 0.000 1.157 236 A CA 0.208 51.918 52.037 -0.544 0.000 0.780 236 A CB -0.166 18.117 19.000 -1.195 0.000 0.828 236 A HN 0.782 nan 8.150 nan 0.000 0.476 237 E N 0.608 120.676 120.200 -0.220 0.000 2.373 237 E HA 0.111 3.873 4.350 -0.981 0.000 0.267 237 E C -1.620 174.901 176.600 -0.132 0.000 1.032 237 E CA -2.059 54.266 56.400 -0.125 0.000 0.889 237 E CB 0.555 30.248 29.700 -0.010 0.000 0.984 237 E HN 0.190 nan 8.360 nan 0.000 0.425 238 P HA -0.149 nan 4.420 nan 0.000 0.222 238 P C 0.420 177.728 177.300 0.013 0.000 1.147 238 P CA 1.133 64.202 63.100 -0.052 0.000 0.790 238 P CB 0.314 32.017 31.700 0.004 0.000 0.780 239 D N -0.883 119.526 120.400 0.014 0.000 2.358 239 D HA 0.059 4.110 4.640 -0.981 0.000 0.224 239 D C 1.611 177.919 176.300 0.013 0.000 1.123 239 D CA -0.038 53.976 54.000 0.023 0.000 0.833 239 D CB -0.866 39.952 40.800 0.030 0.000 0.946 239 D HN 0.096 nan 8.370 nan 0.000 0.505 240 G N -0.017 108.787 108.800 0.007 0.000 2.777 240 G HA2 0.353 3.724 3.960 -0.981 0.000 0.211 240 G HA3 0.353 3.724 3.960 -0.981 0.000 0.211 240 G C 1.004 175.904 174.900 -0.002 0.000 1.149 240 G CA 0.244 45.344 45.100 -0.000 0.000 0.785 240 G HN 0.690 nan 8.290 nan 0.000 0.536 241 G N -0.275 108.529 108.800 0.006 0.000 2.632 241 G HA2 -0.027 3.344 3.960 -0.981 0.000 0.224 241 G HA3 -0.027 3.344 3.960 -0.981 0.000 0.224 241 G C 0.808 175.631 174.900 -0.128 0.000 1.341 241 G CA 0.637 45.719 45.100 -0.029 0.000 0.880 241 G HN 1.287 nan 8.290 nan 0.000 0.566 242 S N -0.772 114.769 115.700 -0.264 0.000 2.593 242 S HA 0.313 4.195 4.470 -0.981 0.000 0.236 242 S C 0.318 174.720 174.600 -0.329 0.000 0.991 242 S CA 0.398 58.189 58.200 -0.682 0.000 0.963 242 S CB 0.248 63.040 63.200 -0.680 0.000 0.865 242 S HN 0.680 nan 8.310 nan 0.000 0.488 243 N N 2.082 120.697 118.700 -0.141 0.000 2.411 243 N HA 0.608 4.759 4.740 -0.981 0.000 0.259 243 N C -0.029 175.374 175.510 -0.178 0.000 1.103 243 N CA 0.298 53.279 53.050 -0.114 0.000 0.954 243 N CB 1.198 39.632 38.487 -0.087 0.000 1.085 243 N HN 0.506 nan 8.380 nan 0.000 0.485 244 G N 0.003 108.596 108.800 -0.346 0.000 2.574 244 G HA2 0.627 3.999 3.960 -0.981 0.000 0.299 244 G HA3 0.627 3.999 3.960 -0.981 0.000 0.299 244 G C -0.873 173.914 174.900 -0.188 0.000 1.298 244 G CA -0.698 43.991 45.100 -0.685 0.000 0.952 244 G HN 0.414 nan 8.290 nan 0.000 0.477 245 T N -1.884 112.532 114.554 -0.230 0.000 2.885 245 T HA 0.628 4.389 4.350 -0.981 0.000 0.285 245 T C -0.313 174.190 174.700 -0.329 0.000 1.019 245 T CA -0.711 61.270 62.100 -0.198 0.000 1.010 245 T CB 1.880 70.641 68.868 -0.178 0.000 1.022 245 T HN 0.400 nan 8.240 nan 0.000 0.466 246 V N 3.829 123.442 119.914 -0.502 0.000 2.488 246 V HA 0.136 3.667 4.120 -0.981 0.000 0.277 246 V C 0.961 176.843 176.094 -0.353 0.000 1.046 246 V CA -0.527 61.383 62.300 -0.650 0.000 0.986 246 V CB 0.487 31.868 31.823 -0.736 0.000 0.989 246 V HN 0.820 nan 8.190 nan 0.000 0.475 247 I N 2.114 122.501 120.570 -0.305 0.000 2.429 247 I HA 0.204 3.786 4.170 -0.981 0.000 0.247 247 I C 0.675 176.679 176.117 -0.187 0.000 1.099 247 I CA 1.232 62.403 61.300 -0.215 0.000 1.422 247 I CB -0.211 37.649 38.000 -0.233 0.000 1.112 247 I HN 0.658 nan 8.210 nan 0.000 0.430 248 D N -0.701 119.574 120.400 -0.209 0.000 2.663 248 D HA 0.333 4.384 4.640 -0.981 0.000 0.233 248 D C -0.710 175.519 176.300 -0.118 0.000 1.240 248 D CA -0.499 53.452 54.000 -0.082 0.000 0.774 248 D CB 2.292 43.150 40.800 0.098 0.000 1.443 248 D HN -0.183 nan 8.370 nan 0.000 0.441 249 R N 0.353 120.802 120.500 -0.085 0.000 2.643 249 R HA 0.781 4.533 4.340 -0.981 0.000 0.272 249 R C -0.387 175.891 176.300 -0.036 0.000 0.995 249 R CA -0.735 55.312 56.100 -0.090 0.000 1.032 249 R CB 1.535 31.773 30.300 -0.105 0.000 1.126 249 R HN 0.372 nan 8.270 nan 0.000 0.505 250 A N 2.496 125.305 122.820 -0.018 0.000 3.118 250 A HA 0.064 3.795 4.320 -0.981 0.000 0.256 250 A C -0.139 177.436 177.584 -0.014 0.000 1.667 250 A CA -0.282 51.758 52.037 0.005 0.000 1.338 250 A CB -0.559 18.459 19.000 0.030 0.000 1.127 250 A HN 0.762 nan 8.150 nan 0.000 0.634 251 D N -1.059 119.317 120.400 -0.040 0.000 2.369 251 D HA 0.274 4.326 4.640 -0.981 0.000 0.211 251 D C 1.133 177.399 176.300 -0.057 0.000 1.077 251 D CA 0.657 54.625 54.000 -0.053 0.000 0.842 251 D CB 0.002 40.756 40.800 -0.077 0.000 0.947 251 D HN 0.733 nan 8.370 nan 0.000 0.509 252 G N 0.333 109.102 108.800 -0.050 0.000 2.194 252 G HA2 -0.323 3.048 3.960 -0.981 0.000 0.236 252 G HA3 -0.323 3.048 3.960 -0.981 0.000 0.236 252 G C 1.365 176.226 174.900 -0.065 0.000 0.987 252 G CA 0.172 45.244 45.100 -0.047 0.000 0.635 252 G HN 0.229 nan 8.290 nan 0.000 0.520 253 R N -0.307 120.115 120.500 -0.130 0.000 2.051 253 R HA 0.126 3.878 4.340 -0.981 0.000 0.225 253 R C 1.999 178.204 176.300 -0.158 0.000 1.155 253 R CA 2.042 58.007 56.100 -0.226 0.000 0.945 253 R CB -0.721 29.305 30.300 -0.457 0.000 0.840 253 R HN 0.701 nan 8.270 nan 0.000 0.432 254 H N -1.435 117.572 119.070 -0.106 0.000 2.594 254 H HA 0.327 4.294 4.556 -0.982 0.000 0.274 254 H C 0.041 175.369 175.328 -0.000 0.000 0.982 254 H CA -0.276 55.711 56.048 -0.101 0.000 1.228 254 H CB 0.833 30.488 29.762 -0.178 0.000 1.447 254 H HN -0.118 nan 8.280 nan 0.000 0.485 255 L N 1.392 122.688 121.223 0.123 0.000 2.362 255 L HA 0.423 4.175 4.340 -0.981 0.000 0.275 255 L C -0.714 176.173 176.870 0.028 0.000 0.998 255 L CA -0.606 54.285 54.840 0.087 0.000 0.820 255 L CB 2.401 44.533 42.059 0.121 0.000 1.270 255 L HN -0.030 nan 8.230 nan 0.000 0.415 256 T N 3.123 117.684 114.554 0.010 0.000 2.812 256 T HA 0.384 4.145 4.350 -0.981 0.000 0.282 256 T C -2.626 172.076 174.700 0.004 0.000 0.990 256 T CA -1.311 60.786 62.100 -0.005 0.000 0.960 256 T CB 1.728 70.581 68.868 -0.024 0.000 0.948 256 T HN 0.315 nan 8.240 nan 0.000 0.438 257 P HA 0.081 nan 4.420 nan 0.000 0.264 257 P C -0.744 176.568 177.300 0.020 0.000 1.183 257 P CA -0.153 62.965 63.100 0.028 0.000 0.763 257 P CB 0.650 32.370 31.700 0.033 0.000 0.807 258 D N 2.804 123.222 120.400 0.030 0.000 2.255 258 D HA 0.276 4.328 4.640 -0.981 0.000 0.249 258 D C 0.674 177.005 176.300 0.051 0.000 1.078 258 D CA -0.133 53.898 54.000 0.053 0.000 0.896 258 D CB 0.973 41.815 40.800 0.070 0.000 1.194 258 D HN 0.285 nan 8.370 nan 0.000 0.429 259 I N 2.637 123.253 120.570 0.076 0.000 2.352 259 I HA 0.028 3.609 4.170 -0.981 0.000 0.290 259 I C 1.324 177.499 176.117 0.095 0.000 1.036 259 I CA -0.227 61.125 61.300 0.086 0.000 1.336 259 I CB 0.732 38.798 38.000 0.109 0.000 1.407 259 I HN 0.158 nan 8.210 nan 0.000 0.497 260 E N 4.344 124.595 120.200 0.085 0.000 3.686 260 E HA 0.313 4.075 4.350 -0.981 0.000 0.357 260 E C 0.632 177.295 176.600 0.104 0.000 0.562 260 E CA -0.350 56.100 56.400 0.083 0.000 2.008 260 E CB -0.434 29.304 29.700 0.063 0.000 2.161 260 E HN 0.603 nan 8.360 nan 0.000 0.464 261 G N 1.130 109.998 108.800 0.113 0.000 2.414 261 G HA2 0.313 3.684 3.960 -0.981 0.000 0.236 261 G HA3 0.313 3.684 3.960 -0.981 0.000 0.236 261 G C -0.675 174.330 174.900 0.175 0.000 1.293 261 G CA 0.006 45.189 45.100 0.138 0.000 0.869 261 G HN -0.042 nan 8.290 nan 0.000 0.556 262 L N 0.668 121.994 121.223 0.172 0.000 2.381 262 L HA 0.788 4.540 4.340 -0.981 0.000 0.268 262 L C 0.315 177.295 176.870 0.183 0.000 0.997 262 L CA -0.452 54.497 54.840 0.181 0.000 0.818 262 L CB 2.485 44.646 42.059 0.171 0.000 1.310 262 L HN 0.683 nan 8.230 nan 0.000 0.416 263 T N 3.140 117.807 114.554 0.188 0.000 2.853 263 T HA 0.721 4.483 4.350 -0.981 0.000 0.311 263 T C -1.462 173.316 174.700 0.130 0.000 1.307 263 T CA -0.338 61.873 62.100 0.185 0.000 1.019 263 T CB 0.962 69.969 68.868 0.233 0.000 1.264 263 T HN 0.333 nan 8.240 nan 0.000 0.497 264 I N 3.445 124.058 120.570 0.072 0.000 2.406 264 I HA 0.407 3.989 4.170 -0.981 0.000 0.290 264 I C -1.142 174.886 176.117 -0.148 0.000 0.999 264 I CA -1.019 60.215 61.300 -0.109 0.000 1.124 264 I CB 1.678 39.488 38.000 -0.316 0.000 1.289 264 I HN 0.640 nan 8.210 nan 0.000 0.441 265 Y N 7.013 127.177 120.300 -0.226 0.000 2.326 265 Y HA 0.408 4.369 4.550 -0.982 0.000 0.337 265 Y C -1.261 174.475 175.900 -0.274 0.000 1.023 265 Y CA -0.443 57.529 58.100 -0.214 0.000 1.143 265 Y CB 0.620 38.919 38.460 -0.268 0.000 1.183 265 Y HN 0.348 nan 8.280 nan 0.000 0.485 266 Y N 5.359 125.323 120.300 -0.559 0.000 2.353 266 Y HA 0.656 4.616 4.550 -0.983 0.000 0.340 266 Y C 0.323 175.931 175.900 -0.486 0.000 0.972 266 Y CA -0.485 57.401 58.100 -0.356 0.000 1.157 266 Y CB 0.917 39.255 38.460 -0.203 0.000 1.157 266 Y HN 0.778 nan 8.280 nan 0.000 0.495 267 A N 2.154 124.946 122.820 -0.047 0.000 2.282 267 A HA 0.897 4.629 4.320 -0.981 0.000 0.324 267 A C -0.238 177.432 177.584 0.144 0.000 1.119 267 A CA -0.576 51.547 52.037 0.143 0.000 0.880 267 A CB 0.375 19.582 19.000 0.345 0.000 1.294 267 A HN 0.800 nan 8.150 nan 0.000 0.493 268 A N -0.157 122.775 122.820 0.186 0.000 2.425 268 A HA 0.444 4.176 4.320 -0.981 0.000 0.242 268 A C 0.177 177.828 177.584 0.112 0.000 1.077 268 A CA 0.555 52.671 52.037 0.133 0.000 0.781 268 A CB -0.315 18.768 19.000 0.139 0.000 1.020 268 A HN 1.051 nan 8.150 nan 0.000 0.494 269 D N 0.057 120.503 120.400 0.077 0.000 2.772 269 D HA -0.218 3.834 4.640 -0.981 0.000 0.233 269 D C 0.946 177.292 176.300 0.077 0.000 1.143 269 D CA 1.981 56.020 54.000 0.064 0.000 0.700 269 D CB -1.532 39.310 40.800 0.071 0.000 1.076 269 D HN 1.956 nan 8.370 nan 0.000 0.430 270 G N -0.429 108.416 108.800 0.075 0.000 2.159 270 G HA2 -0.355 3.016 3.960 -0.981 0.000 0.256 270 G HA3 -0.355 3.016 3.960 -0.981 0.000 0.256 270 G C 0.407 175.441 174.900 0.223 0.000 0.977 270 G CA 0.960 46.142 45.100 0.137 0.000 0.652 270 G HN 0.492 nan 8.290 nan 0.000 0.531 271 K N -0.264 120.203 120.400 0.112 0.000 2.240 271 K HA 0.753 4.484 4.320 -0.981 0.000 0.237 271 K C 0.750 177.305 176.600 -0.075 0.000 1.027 271 K CA -0.049 56.240 56.287 0.003 0.000 0.937 271 K CB 1.496 33.980 32.500 -0.026 0.000 1.171 271 K HN 1.070 nan 8.250 nan 0.000 0.479 272 G N -0.551 108.046 108.800 -0.337 0.000 2.339 272 G HA2 0.126 3.497 3.960 -0.981 0.000 0.275 272 G HA3 0.126 3.497 3.960 -0.981 0.000 0.275 272 G C -2.137 172.309 174.900 -0.758 0.000 1.323 272 G CA -0.936 43.926 45.100 -0.396 0.000 0.927 272 G HN 0.438 nan 8.290 nan 0.000 0.486 273 Y N -1.326 119.011 120.300 0.061 0.000 2.553 273 Y HA 0.707 4.668 4.550 -0.982 0.000 0.347 273 Y C -0.270 175.631 175.900 0.001 0.000 1.019 273 Y CA -0.922 57.189 58.100 0.018 0.000 1.032 273 Y CB 2.411 40.897 38.460 0.044 0.000 1.284 273 Y HN 0.620 nan 8.280 nan 0.000 0.466 274 L N 3.389 124.712 121.223 0.167 0.000 2.298 274 L HA 0.672 4.424 4.340 -0.981 0.000 0.284 274 L C -1.823 175.187 176.870 0.233 0.000 1.013 274 L CA -0.431 54.435 54.840 0.043 0.000 0.824 274 L CB 0.614 42.547 42.059 -0.209 0.000 1.221 274 L HN 0.528 nan 8.230 nan 0.000 0.418 275 L N 5.465 126.835 121.223 0.245 0.000 2.317 275 L HA 0.917 4.669 4.340 -0.981 0.000 0.281 275 L C -0.090 176.968 176.870 0.312 0.000 1.024 275 L CA -0.158 54.873 54.840 0.319 0.000 0.810 275 L CB 1.781 44.086 42.059 0.409 0.000 1.240 275 L HN 0.776 nan 8.230 nan 0.000 0.427 276 A N 1.365 124.378 122.820 0.322 0.000 2.414 276 A HA 0.706 4.437 4.320 -0.981 0.000 0.306 276 A C -0.658 177.073 177.584 0.244 0.000 1.054 276 A CA -0.544 51.661 52.037 0.280 0.000 0.724 276 A CB 1.794 20.970 19.000 0.294 0.000 1.267 276 A HN 0.493 nan 8.150 nan 0.000 0.418 277 S N 1.121 116.944 115.700 0.206 0.000 2.411 277 S HA 0.372 4.254 4.470 -0.981 0.000 0.294 277 S C 0.252 174.844 174.600 -0.013 0.000 1.115 277 S CA -0.067 58.189 58.200 0.093 0.000 1.071 277 S CB 0.242 63.525 63.200 0.139 0.000 0.967 277 S HN 1.036 nan 8.310 nan 0.000 0.488 278 S N 4.610 120.231 115.700 -0.132 0.000 3.170 278 S HA 0.176 4.057 4.470 -0.981 0.000 0.257 278 S C 1.173 175.678 174.600 -0.158 0.000 1.284 278 S CA -0.516 57.625 58.200 -0.097 0.000 0.973 278 S CB 0.153 63.299 63.200 -0.089 0.000 1.330 278 S HN 0.918 nan 8.310 nan 0.000 0.493 279 Q N 3.318 123.059 119.800 -0.098 0.000 2.135 279 Q HA -0.108 3.644 4.340 -0.981 0.000 0.204 279 Q C 1.971 177.924 176.000 -0.078 0.000 0.981 279 Q CA 1.831 57.579 55.803 -0.092 0.000 0.856 279 Q CB -0.603 28.117 28.738 -0.031 0.000 0.902 279 Q HN 0.881 nan 8.270 nan 0.000 0.425 280 G N 1.212 109.980 108.800 -0.053 0.000 2.475 280 G HA2 -0.283 3.089 3.960 -0.981 0.000 0.220 280 G HA3 -0.283 3.089 3.960 -0.981 0.000 0.220 280 G C 0.999 175.864 174.900 -0.059 0.000 1.125 280 G CA 1.227 46.302 45.100 -0.041 0.000 0.755 280 G HN 0.609 nan 8.290 nan 0.000 0.565 281 N N -1.719 116.929 118.700 -0.087 0.000 2.241 281 N HA 0.081 4.233 4.740 -0.981 0.000 0.238 281 N C 0.318 175.745 175.510 -0.139 0.000 1.244 281 N CA 0.392 53.384 53.050 -0.096 0.000 0.880 281 N CB 0.186 38.622 38.487 -0.085 0.000 1.179 281 N HN -0.028 nan 8.380 nan 0.000 0.513 282 S N -0.733 114.863 115.700 -0.173 0.000 3.631 282 S HA -0.180 3.702 4.470 -0.981 0.000 0.366 282 S C -0.214 174.151 174.600 -0.391 0.000 0.993 282 S CA 0.974 59.028 58.200 -0.243 0.000 1.167 282 S CB -1.877 61.239 63.200 -0.141 0.000 0.909 282 S HN 0.740 nan 8.310 nan 0.000 0.478 283 S N -0.424 114.983 115.700 -0.488 0.000 2.677 283 S HA 0.870 4.752 4.470 -0.981 0.000 0.304 283 S C -1.345 172.716 174.600 -0.898 0.000 1.108 283 S CA -0.624 57.233 58.200 -0.571 0.000 0.944 283 S CB 0.983 64.019 63.200 -0.273 0.000 1.127 283 S HN 0.318 nan 8.310 nan 0.000 0.511 284 Y N 0.521 120.536 120.300 -0.475 0.000 2.373 284 Y HA 0.659 4.619 4.550 -0.982 0.000 0.336 284 Y C 0.202 175.850 175.900 -0.419 0.000 0.979 284 Y CA -0.842 56.937 58.100 -0.534 0.000 1.080 284 Y CB 1.728 39.519 38.460 -1.114 0.000 1.190 284 Y HN 0.768 nan 8.280 nan 0.000 0.446 285 A N 4.441 127.245 122.820 -0.027 0.000 2.305 285 A HA 0.830 4.561 4.320 -0.981 0.000 0.322 285 A C -0.743 176.803 177.584 -0.063 0.000 1.187 285 A CA -0.632 51.381 52.037 -0.041 0.000 0.825 285 A CB 0.374 19.396 19.000 0.038 0.000 1.164 285 A HN 0.772 nan 8.150 nan 0.000 0.498 286 I N 1.964 122.384 120.570 -0.250 0.000 2.404 286 I HA 0.454 4.035 4.170 -0.981 0.000 0.293 286 I C -1.097 174.745 176.117 -0.459 0.000 0.992 286 I CA -0.354 60.831 61.300 -0.192 0.000 1.149 286 I CB 1.245 39.138 38.000 -0.178 0.000 1.315 286 I HN 0.662 nan 8.210 nan 0.000 0.446 287 Y N 3.035 123.362 120.300 0.045 0.000 2.570 287 Y HA 0.396 4.360 4.550 -0.975 0.000 0.345 287 Y C 0.098 176.054 175.900 0.093 0.000 1.014 287 Y CA -0.998 57.125 58.100 0.038 0.000 1.063 287 Y CB 1.362 39.838 38.460 0.026 0.000 1.272 287 Y HN 0.459 nan 8.280 nan 0.000 0.477 288 E N 1.245 121.567 120.200 0.203 0.000 2.390 288 E HA 0.138 3.900 4.350 -0.981 0.000 0.261 288 E C 0.688 177.284 176.600 -0.006 0.000 1.076 288 E CA -0.402 56.034 56.400 0.060 0.000 0.905 288 E CB 1.070 30.773 29.700 0.005 0.000 0.984 288 E HN 0.531 nan 8.360 nan 0.000 0.427 289 R N 1.265 121.699 120.500 -0.109 0.000 2.075 289 R HA -0.085 3.666 4.340 -0.981 0.000 0.226 289 R C 0.238 176.468 176.300 -0.117 0.000 1.114 289 R CA 1.084 57.123 56.100 -0.101 0.000 0.972 289 R CB 0.209 30.448 30.300 -0.102 0.000 0.869 289 R HN 0.524 nan 8.270 nan 0.000 0.437 290 Q N -0.948 118.770 119.800 -0.137 0.000 2.318 290 Q HA 0.459 4.210 4.340 -0.981 0.000 0.222 290 Q C 0.819 176.734 176.000 -0.143 0.000 1.003 290 Q CA 0.156 55.832 55.803 -0.210 0.000 0.936 290 Q CB 0.114 28.792 28.738 -0.099 0.000 1.204 290 Q HN 0.336 nan 8.270 nan 0.000 0.524 291 G N 0.389 109.095 108.800 -0.157 0.000 2.574 291 G HA2 -0.309 3.062 3.960 -0.981 0.000 0.286 291 G HA3 -0.309 3.062 3.960 -0.981 0.000 0.286 291 G C 0.116 174.974 174.900 -0.070 0.000 1.212 291 G CA 0.194 45.242 45.100 -0.088 0.000 0.979 291 G HN 0.530 nan 8.290 nan 0.000 0.557 292 Q N 1.935 121.715 119.800 -0.032 0.000 2.247 292 Q HA 0.115 3.867 4.340 -0.981 0.000 0.205 292 Q C 0.810 176.817 176.000 0.011 0.000 0.896 292 Q CA 0.378 56.170 55.803 -0.018 0.000 0.950 292 Q CB -0.550 28.180 28.738 -0.013 0.000 1.054 292 Q HN 0.636 nan 8.270 nan 0.000 0.482 293 N N 1.436 120.149 118.700 0.021 0.000 2.696 293 N HA -0.177 3.974 4.740 -0.981 0.000 0.256 293 N C -0.810 174.795 175.510 0.159 0.000 1.031 293 N CA 0.762 53.852 53.050 0.066 0.000 0.730 293 N CB -0.799 37.713 38.487 0.042 0.000 0.894 293 N HN 0.311 nan 8.380 nan 0.000 0.544 294 K N 0.535 121.018 120.400 0.138 0.000 2.382 294 K HA 0.019 3.751 4.320 -0.981 0.000 0.275 294 K C 0.545 177.287 176.600 0.237 0.000 1.009 294 K CA -0.215 56.181 56.287 0.181 0.000 0.970 294 K CB 0.478 33.039 32.500 0.101 0.000 0.934 294 K HN 0.222 nan 8.250 nan 0.000 0.479 295 Y N 2.205 122.569 120.300 0.106 0.000 2.597 295 Y HA -0.059 3.902 4.550 -0.982 0.000 0.336 295 Y C 0.604 176.407 175.900 -0.162 0.000 1.216 295 Y CA 0.141 58.144 58.100 -0.162 0.000 1.463 295 Y CB 0.532 38.784 38.460 -0.347 0.000 1.303 295 Y HN 0.325 nan 8.280 nan 0.000 0.576 296 V N 4.035 123.367 119.914 -0.971 0.000 3.001 296 V HA 0.542 4.074 4.120 -0.981 0.000 0.228 296 V C 0.368 175.860 176.094 -1.003 0.000 1.204 296 V CA 0.505 62.374 62.300 -0.719 0.000 1.247 296 V CB -0.139 31.465 31.823 -0.364 0.000 1.093 296 V HN 0.930 nan 8.190 nan 0.000 0.504 297 A N 0.530 122.720 122.820 -1.050 0.000 2.564 297 A HA 0.686 4.417 4.320 -0.981 0.000 0.291 297 A C -2.257 175.171 177.584 -0.261 0.000 1.102 297 A CA -0.020 51.728 52.037 -0.482 0.000 0.660 297 A CB 1.452 20.562 19.000 0.183 0.000 1.283 297 A HN 0.560 nan 8.150 nan 0.000 0.430 298 D N -1.310 119.086 120.400 -0.007 0.000 2.645 298 D HA 0.771 4.822 4.640 -0.981 0.000 0.228 298 D C -0.627 175.559 176.300 -0.189 0.000 1.148 298 D CA -0.447 53.541 54.000 -0.019 0.000 0.860 298 D CB 1.459 42.321 40.800 0.104 0.000 1.548 298 D HN 1.098 nan 8.370 nan 0.000 0.460 299 F N -2.059 117.621 119.950 -0.451 0.000 2.685 299 F HA 0.642 4.581 4.527 -0.980 0.000 0.315 299 F C -1.543 174.169 175.800 -0.148 0.000 1.126 299 F CA -1.033 56.609 58.000 -0.597 0.000 0.950 299 F CB 1.613 39.810 39.000 -1.338 0.000 1.360 299 F HN 0.306 nan 8.300 nan 0.000 0.469 300 Q N 1.373 121.218 119.800 0.075 0.000 2.397 300 Q HA 0.591 4.342 4.340 -0.981 0.000 0.275 300 Q C -1.464 174.705 176.000 0.283 0.000 1.090 300 Q CA -0.979 54.903 55.803 0.132 0.000 0.809 300 Q CB 3.469 32.218 28.738 0.017 0.000 1.362 300 Q HN 0.673 nan 8.270 nan 0.000 0.431 301 I N 2.305 123.073 120.570 0.329 0.000 2.297 301 I HA 0.204 3.786 4.170 -0.981 0.000 0.291 301 I C 0.474 176.687 176.117 0.160 0.000 1.033 301 I CA -0.245 61.212 61.300 0.262 0.000 1.253 301 I CB 1.021 39.187 38.000 0.277 0.000 1.396 301 I HN 0.618 nan 8.210 nan 0.000 0.476 302 T N 0.853 115.476 114.554 0.116 0.000 2.897 302 T HA 0.324 4.085 4.350 -0.981 0.000 0.278 302 T C -0.093 174.643 174.700 0.060 0.000 0.981 302 T CA -1.045 61.099 62.100 0.072 0.000 0.973 302 T CB 1.182 70.082 68.868 0.053 0.000 1.092 302 T HN 0.270 nan 8.240 nan 0.000 0.543 303 D N 0.765 121.189 120.400 0.040 0.000 2.458 303 D HA 0.452 4.503 4.640 -0.981 0.000 0.243 303 D C 0.531 176.849 176.300 0.030 0.000 1.146 303 D CA 0.548 54.566 54.000 0.030 0.000 0.877 303 D CB 0.799 41.611 40.800 0.019 0.000 1.176 303 D HN 0.846 nan 8.370 nan 0.000 0.461 304 G N 1.492 110.309 108.800 0.029 0.000 3.015 304 G HA2 0.433 3.805 3.960 -0.981 0.000 0.281 304 G HA3 0.433 3.805 3.960 -0.981 0.000 0.281 304 G C -1.817 173.096 174.900 0.021 0.000 1.386 304 G CA -0.803 44.313 45.100 0.028 0.000 0.959 304 G HN 0.188 nan 8.290 nan 0.000 0.522 305 P HA -0.045 nan 4.420 nan 0.000 0.221 305 P C 0.952 178.264 177.300 0.019 0.000 1.150 305 P CA 1.282 64.394 63.100 0.020 0.000 0.800 305 P CB 0.387 32.099 31.700 0.020 0.000 0.787 306 E N -0.738 119.476 120.200 0.023 0.000 2.340 306 E HA 0.102 3.863 4.350 -0.981 0.000 0.198 306 E C 0.098 176.706 176.600 0.013 0.000 0.961 306 E CA 0.594 57.008 56.400 0.023 0.000 0.905 306 E CB 0.034 29.755 29.700 0.035 0.000 0.884 306 E HN 0.057 nan 8.360 nan 0.000 0.491 307 T N 2.108 116.673 114.554 0.018 0.000 2.868 307 T HA 0.200 3.962 4.350 -0.981 0.000 0.306 307 T C -1.160 173.547 174.700 0.012 0.000 1.224 307 T CA -0.869 61.238 62.100 0.012 0.000 1.012 307 T CB 2.146 71.038 68.868 0.040 0.000 1.221 307 T HN 0.164 nan 8.240 nan 0.000 0.499 308 D N 0.544 120.944 120.400 0.001 0.000 2.377 308 D HA 0.405 4.457 4.640 -0.981 0.000 0.245 308 D C 0.869 177.188 176.300 0.031 0.000 1.196 308 D CA -0.426 53.579 54.000 0.007 0.000 0.962 308 D CB 0.447 41.243 40.800 -0.007 0.000 1.127 308 D HN 0.620 nan 8.370 nan 0.000 0.471 309 G N -0.950 107.872 108.800 0.037 0.000 2.570 309 G HA2 0.465 3.836 3.960 -0.981 0.000 0.276 309 G HA3 0.465 3.836 3.960 -0.981 0.000 0.276 309 G C -0.212 174.727 174.900 0.064 0.000 1.346 309 G CA -0.151 44.986 45.100 0.062 0.000 1.034 309 G HN 0.764 nan 8.290 nan 0.000 0.512 310 T N -2.707 111.907 114.554 0.099 0.000 2.885 310 T HA 0.698 4.460 4.350 -0.981 0.000 0.285 310 T C -0.243 174.494 174.700 0.062 0.000 1.019 310 T CA -0.222 61.938 62.100 0.099 0.000 1.010 310 T CB 1.711 70.699 68.868 0.200 0.000 1.022 310 T HN 1.226 nan 8.240 nan 0.000 0.466 311 S N 0.527 116.239 115.700 0.021 0.000 2.564 311 S HA 0.542 4.424 4.470 -0.981 0.000 0.274 311 S C -0.832 173.749 174.600 -0.031 0.000 1.124 311 S CA -0.880 57.309 58.200 -0.018 0.000 0.869 311 S CB 1.306 64.495 63.200 -0.019 0.000 1.105 311 S HN 0.806 nan 8.310 nan 0.000 0.472 312 D N 0.717 121.085 120.400 -0.053 0.000 2.701 312 D HA -0.122 3.930 4.640 -0.981 0.000 0.235 312 D C -0.424 175.855 176.300 -0.036 0.000 1.155 312 D CA 1.414 55.386 54.000 -0.047 0.000 0.649 312 D CB -1.646 39.137 40.800 -0.029 0.000 1.050 312 D HN 0.719 nan 8.370 nan 0.000 0.425 313 T N 0.585 115.116 114.554 -0.038 0.000 2.928 313 T HA 0.025 3.786 4.350 -0.981 0.000 0.305 313 T C 1.228 175.943 174.700 0.026 0.000 1.035 313 T CA -0.021 62.089 62.100 0.017 0.000 1.145 313 T CB 1.480 70.434 68.868 0.144 0.000 0.963 313 T HN 0.069 nan 8.240 nan 0.000 0.545 314 D N 2.066 122.488 120.400 0.037 0.000 2.733 314 D HA 0.158 4.210 4.640 -0.981 0.000 0.262 314 D C 1.214 177.570 176.300 0.094 0.000 1.497 314 D CA 0.155 54.187 54.000 0.053 0.000 1.101 314 D CB 0.037 40.861 40.800 0.040 0.000 1.014 314 D HN 0.608 nan 8.370 nan 0.000 0.319 315 G N 0.874 109.741 108.800 0.112 0.000 2.444 315 G HA2 0.520 3.892 3.960 -0.981 0.000 0.268 315 G HA3 0.520 3.892 3.960 -0.981 0.000 0.268 315 G C -0.060 174.926 174.900 0.144 0.000 1.203 315 G CA -0.207 44.980 45.100 0.145 0.000 0.835 315 G HN 0.356 nan 8.290 nan 0.000 0.543 316 I N -1.467 119.171 120.570 0.113 0.000 2.865 316 I HA 0.805 4.387 4.170 -0.981 0.000 0.302 316 I C -1.730 174.393 176.117 0.010 0.000 1.140 316 I CA -1.144 60.150 61.300 -0.011 0.000 1.021 316 I CB 2.986 41.012 38.000 0.043 0.000 1.233 316 I HN 0.316 nan 8.210 nan 0.000 0.427 317 D N 1.992 122.328 120.400 -0.106 0.000 2.609 317 D HA 0.726 4.778 4.640 -0.981 0.000 0.239 317 D C -1.806 174.525 176.300 0.052 0.000 1.229 317 D CA -0.232 53.788 54.000 0.033 0.000 0.808 317 D CB 3.316 44.150 40.800 0.056 0.000 1.448 317 D HN 0.574 nan 8.370 nan 0.000 0.433 318 V N 1.739 121.768 119.914 0.191 0.000 3.087 318 V HA 0.770 4.302 4.120 -0.981 0.000 0.306 318 V C -1.858 174.362 176.094 0.211 0.000 1.187 318 V CA -0.625 61.839 62.300 0.274 0.000 0.999 318 V CB 2.201 34.286 31.823 0.436 0.000 1.049 318 V HN 0.481 nan 8.190 nan 0.000 0.431 319 L N 4.616 125.959 121.223 0.200 0.000 2.541 319 L HA 0.812 4.563 4.340 -0.981 0.000 0.266 319 L C 0.174 177.140 176.870 0.161 0.000 0.966 319 L CA 0.429 55.361 54.840 0.155 0.000 0.871 319 L CB 1.787 43.936 42.059 0.149 0.000 1.232 319 L HN 0.769 nan 8.230 nan 0.000 0.408 320 G N 3.835 112.650 108.800 0.026 0.000 3.343 320 G HA2 0.449 3.820 3.960 -0.981 0.000 0.279 320 G HA3 0.449 3.820 3.960 -0.981 0.000 0.279 320 G C -1.078 173.951 174.900 0.215 0.000 0.919 320 G CA 0.010 45.142 45.100 0.053 0.000 1.812 320 G HN 0.382 nan 8.290 nan 0.000 0.584 321 F N 0.564 120.552 119.950 0.064 0.000 2.654 321 F HA 0.577 4.516 4.527 -0.980 0.000 0.308 321 F C 0.392 176.221 175.800 0.048 0.000 1.108 321 F CA -1.032 56.983 58.000 0.026 0.000 0.957 321 F CB 1.577 40.550 39.000 -0.043 0.000 1.309 321 F HN 0.338 nan 8.300 nan 0.000 0.446 322 G N 4.235 112.679 108.800 -0.594 0.000 2.248 322 G HA2 0.340 3.711 3.960 -0.981 0.000 0.260 322 G HA3 0.340 3.711 3.960 -0.981 0.000 0.260 322 G C -0.384 174.452 174.900 -0.106 0.000 1.214 322 G CA -0.205 44.680 45.100 -0.358 0.000 0.979 322 G HN 0.638 nan 8.290 nan 0.000 0.454 323 L N 3.165 124.422 121.223 0.056 0.000 3.108 323 L HA 0.437 4.188 4.340 -0.981 0.000 0.251 323 L C 1.182 178.145 176.870 0.154 0.000 1.315 323 L CA 0.242 55.162 54.840 0.134 0.000 1.048 323 L CB -0.567 41.599 42.059 0.177 0.000 1.432 323 L HN 0.991 nan 8.230 nan 0.000 0.543 324 G N 0.870 109.705 108.800 0.058 0.000 2.631 324 G HA2 -0.168 3.204 3.960 -0.981 0.000 0.504 324 G HA3 -0.168 3.204 3.960 -0.981 0.000 0.504 324 G C -2.349 172.554 174.900 0.004 0.000 1.306 324 G CA -0.373 44.751 45.100 0.040 0.000 0.897 324 G HN 0.103 nan 8.290 nan 0.000 0.520 325 P HA -0.008 nan 4.420 nan 0.000 0.223 325 P C 1.078 178.330 177.300 -0.081 0.000 1.151 325 P CA 1.793 64.863 63.100 -0.049 0.000 0.787 325 P CB 0.034 31.710 31.700 -0.039 0.000 0.788 326 E N -0.829 119.299 120.200 -0.121 0.000 2.158 326 E HA -0.073 3.689 4.350 -0.981 0.000 0.191 326 E C 0.144 176.435 176.600 -0.514 0.000 0.982 326 E CA 0.944 57.137 56.400 -0.344 0.000 0.823 326 E CB -0.463 28.951 29.700 -0.475 0.000 0.766 326 E HN 0.434 nan 8.360 nan 0.000 0.468 327 Y N 0.239 120.575 120.300 0.061 0.000 2.584 327 Y HA 0.249 4.211 4.550 -0.979 0.000 0.358 327 Y C -1.877 174.044 175.900 0.035 0.000 1.028 327 Y CA -2.088 56.071 58.100 0.099 0.000 1.148 327 Y CB 1.231 39.770 38.460 0.131 0.000 1.126 327 Y HN 0.016 nan 8.280 nan 0.000 0.658 328 P HA -0.118 nan 4.420 nan 0.000 0.226 328 P C 0.447 177.502 177.300 -0.408 0.000 1.153 328 P CA 1.414 64.370 63.100 -0.240 0.000 0.777 328 P CB 0.138 31.609 31.700 -0.381 0.000 0.794 329 F N -0.572 119.483 119.950 0.174 0.000 2.654 329 F HA 0.444 4.382 4.527 -0.982 0.000 0.303 329 F C 1.605 177.608 175.800 0.338 0.000 1.099 329 F CA 0.380 58.529 58.000 0.248 0.000 1.270 329 F CB 0.316 39.507 39.000 0.318 0.000 1.024 329 F HN 0.030 nan 8.300 nan 0.000 0.548 330 G N 1.676 110.720 108.800 0.406 0.000 2.660 330 G HA2 -0.139 3.233 3.960 -0.981 0.000 0.215 330 G HA3 -0.139 3.233 3.960 -0.981 0.000 0.215 330 G C -1.187 173.953 174.900 0.399 0.000 1.345 330 G CA -0.407 44.907 45.100 0.356 0.000 0.877 330 G HN 0.524 nan 8.290 nan 0.000 0.549 331 L N -2.886 118.508 121.223 0.284 0.000 2.469 331 L HA 0.924 4.675 4.340 -0.981 0.000 0.256 331 L C -1.126 175.969 176.870 0.374 0.000 1.006 331 L CA -1.275 53.727 54.840 0.270 0.000 0.832 331 L CB 2.298 44.275 42.059 -0.137 0.000 1.421 331 L HN 1.098 nan 8.230 nan 0.000 0.410 332 F N 2.273 122.379 119.950 0.261 0.000 2.444 332 F HA 0.741 4.678 4.527 -0.982 0.000 0.342 332 F C -1.053 174.839 175.800 0.154 0.000 1.121 332 F CA -0.542 57.614 58.000 0.260 0.000 0.997 332 F CB 1.825 41.035 39.000 0.351 0.000 1.130 332 F HN 0.295 nan 8.300 nan 0.000 0.454 333 V N 5.512 125.176 119.914 -0.417 0.000 2.495 333 V HA 0.851 4.383 4.120 -0.981 0.000 0.298 333 V C -0.401 175.395 176.094 -0.497 0.000 1.031 333 V CA -0.637 61.485 62.300 -0.297 0.000 0.871 333 V CB 1.168 32.923 31.823 -0.114 0.000 0.988 333 V HN 0.973 nan 8.190 nan 0.000 0.432 334 A N 3.456 126.136 122.820 -0.233 0.000 2.422 334 A HA 0.671 4.403 4.320 -0.981 0.000 0.302 334 A C -0.578 177.018 177.584 0.021 0.000 1.041 334 A CA -0.608 51.353 52.037 -0.127 0.000 0.708 334 A CB 1.801 20.725 19.000 -0.125 0.000 1.257 334 A HN 0.699 nan 8.150 nan 0.000 0.414 335 Q N 1.576 121.368 119.800 -0.014 0.000 2.373 335 Q HA 0.107 3.858 4.340 -0.981 0.000 0.255 335 Q C -0.742 175.128 176.000 -0.216 0.000 0.980 335 Q CA 0.233 55.807 55.803 -0.383 0.000 0.882 335 Q CB 0.549 29.096 28.738 -0.319 0.000 1.249 335 Q HN 0.832 nan 8.270 nan 0.000 0.438 336 N N 1.503 120.019 118.700 -0.305 0.000 2.442 336 N HA 0.301 4.452 4.740 -0.981 0.000 0.274 336 N C 0.489 175.914 175.510 -0.143 0.000 1.002 336 N CA -0.157 52.807 53.050 -0.143 0.000 0.910 336 N CB 0.946 39.369 38.487 -0.107 0.000 1.244 336 N HN 0.742 nan 8.380 nan 0.000 0.492 337 G N 2.055 110.806 108.800 -0.083 0.000 2.484 337 G HA2 -0.136 3.235 3.960 -0.981 0.000 0.218 337 G HA3 -0.136 3.235 3.960 -0.981 0.000 0.218 337 G C 0.420 175.292 174.900 -0.046 0.000 1.130 337 G CA 0.551 45.614 45.100 -0.063 0.000 0.784 337 G HN 0.653 nan 8.290 nan 0.000 0.543 338 E N 0.269 120.446 120.200 -0.039 0.000 2.731 338 E HA 0.169 3.930 4.350 -0.981 0.000 0.248 338 E C -1.252 175.333 176.600 -0.025 0.000 1.084 338 E CA -0.652 55.732 56.400 -0.026 0.000 0.776 338 E CB 0.211 29.901 29.700 -0.016 0.000 1.404 338 E HN 0.125 nan 8.360 nan 0.000 0.395 339 N N 4.115 122.797 118.700 -0.030 0.000 2.458 339 N HA 0.147 4.298 4.740 -0.981 0.000 0.270 339 N C -0.871 174.631 175.510 -0.013 0.000 1.102 339 N CA -0.111 52.923 53.050 -0.026 0.000 0.967 339 N CB 0.541 39.008 38.487 -0.034 0.000 1.078 339 N HN 0.369 nan 8.380 nan 0.000 0.471 340 I N 2.755 123.316 120.570 -0.015 0.000 2.355 340 I HA 0.281 3.863 4.170 -0.981 0.000 0.288 340 I C -0.549 175.549 176.117 -0.031 0.000 0.999 340 I CA -0.574 60.719 61.300 -0.011 0.000 1.163 340 I CB 1.183 39.178 38.000 -0.008 0.000 1.316 340 I HN 0.430 nan 8.210 nan 0.000 0.454 341 D N 6.114 126.502 120.400 -0.019 0.000 2.425 341 D HA 0.272 4.324 4.640 -0.981 0.000 0.240 341 D C 0.345 176.652 176.300 0.011 0.000 1.080 341 D CA -0.108 53.856 54.000 -0.060 0.000 0.836 341 D CB 0.854 41.664 40.800 0.017 0.000 1.125 341 D HN 0.446 nan 8.370 nan 0.000 0.525 342 H N 1.766 120.849 119.070 0.021 0.000 2.741 342 H HA -0.219 3.749 4.556 -0.981 0.000 0.305 342 H C 1.249 176.586 175.328 0.016 0.000 1.169 342 H CA 1.118 57.178 56.048 0.019 0.000 1.144 342 H CB -1.154 28.619 29.762 0.019 0.000 1.397 342 H HN 0.875 nan 8.280 nan 0.000 0.409 343 G N -0.709 108.134 108.800 0.072 0.000 2.176 343 G HA2 -0.278 3.094 3.960 -0.981 0.000 0.253 343 G HA3 -0.278 3.094 3.960 -0.981 0.000 0.253 343 G C 0.100 175.027 174.900 0.046 0.000 0.979 343 G CA 0.510 45.642 45.100 0.053 0.000 0.641 343 G HN 0.450 nan 8.290 nan 0.000 0.530 344 Q N 0.005 119.839 119.800 0.056 0.000 2.306 344 Q HA 0.448 4.199 4.340 -0.981 0.000 0.265 344 Q C -0.052 175.968 176.000 0.033 0.000 1.022 344 Q CA -0.735 55.096 55.803 0.045 0.000 0.853 344 Q CB 1.825 30.597 28.738 0.057 0.000 1.327 344 Q HN 0.381 nan 8.270 nan 0.000 0.449 345 K N 0.996 121.410 120.400 0.025 0.000 2.383 345 K HA 0.433 4.164 4.320 -0.981 0.000 0.286 345 K C -0.865 175.748 176.600 0.022 0.000 1.051 345 K CA 0.048 56.346 56.287 0.018 0.000 0.974 345 K CB 0.416 32.924 32.500 0.014 0.000 0.968 345 K HN 0.674 nan 8.250 nan 0.000 0.475 346 A N 3.994 126.825 122.820 0.019 0.000 2.389 346 A HA 0.465 4.197 4.320 -0.981 0.000 0.293 346 A C -0.807 176.787 177.584 0.017 0.000 1.186 346 A CA -0.990 51.062 52.037 0.024 0.000 0.828 346 A CB 0.704 19.722 19.000 0.030 0.000 1.369 346 A HN 0.770 nan 8.150 nan 0.000 0.446 347 N N 0.849 119.564 118.700 0.024 0.000 2.444 347 N HA 0.214 4.365 4.740 -0.981 0.000 0.255 347 N C -0.147 175.365 175.510 0.004 0.000 1.255 347 N CA 0.024 53.087 53.050 0.021 0.000 0.933 347 N CB 0.170 38.682 38.487 0.040 0.000 1.143 347 N HN 0.629 nan 8.380 nan 0.000 0.453 348 Q N 0.461 120.251 119.800 -0.016 0.000 2.428 348 Q HA 0.086 3.837 4.340 -0.981 0.000 0.276 348 Q C 0.115 176.058 176.000 -0.095 0.000 1.059 348 Q CA 0.478 56.236 55.803 -0.075 0.000 0.923 348 Q CB 0.418 29.094 28.738 -0.104 0.000 1.283 348 Q HN 0.790 nan 8.270 nan 0.000 0.447 349 N N -0.927 117.650 118.700 -0.205 0.000 3.439 349 N HA 0.555 4.706 4.740 -0.981 0.000 0.313 349 N C -1.513 173.697 175.510 -0.500 0.000 1.598 349 N CA -0.826 52.104 53.050 -0.201 0.000 0.830 349 N CB 0.967 39.429 38.487 -0.041 0.000 1.849 349 N HN 0.242 nan 8.380 nan 0.000 0.598 350 F N -0.287 119.588 119.950 -0.125 0.000 2.532 350 F HA 0.548 4.485 4.527 -0.983 0.000 0.321 350 F C -0.213 175.534 175.800 -0.087 0.000 1.089 350 F CA -0.685 57.248 58.000 -0.113 0.000 0.926 350 F CB 2.053 40.951 39.000 -0.169 0.000 1.168 350 F HN 0.304 nan 8.300 nan 0.000 0.459 351 K N 2.074 122.528 120.400 0.091 0.000 2.164 351 K HA 0.680 4.412 4.320 -0.981 0.000 0.258 351 K C -1.102 175.552 176.600 0.089 0.000 0.951 351 K CA -0.511 55.825 56.287 0.082 0.000 0.844 351 K CB 1.373 33.922 32.500 0.082 0.000 1.099 351 K HN 0.444 nan 8.250 nan 0.000 0.435 352 M N 2.250 121.916 119.600 0.111 0.000 2.167 352 M HA 0.371 4.263 4.480 -0.981 0.000 0.333 352 M C -1.165 175.264 176.300 0.215 0.000 1.030 352 M CA -0.577 54.792 55.300 0.116 0.000 0.963 352 M CB 1.770 34.414 32.600 0.073 0.000 1.589 352 M HN 0.106 nan 8.290 nan 0.000 0.431 353 V N 5.259 125.331 119.914 0.263 0.000 2.409 353 V HA 0.492 4.024 4.120 -0.981 0.000 0.291 353 V C -2.347 173.963 176.094 0.360 0.000 1.020 353 V CA -1.909 60.576 62.300 0.309 0.000 0.848 353 V CB 1.621 33.648 31.823 0.340 0.000 0.990 353 V HN 0.603 nan 8.190 nan 0.000 0.430 354 P HA -0.028 nan 4.420 nan 0.000 0.267 354 P C 0.684 178.184 177.300 0.334 0.000 1.209 354 P CA 0.004 63.378 63.100 0.456 0.000 0.763 354 P CB 0.498 32.411 31.700 0.356 0.000 0.816 355 W N 5.879 127.327 121.300 0.247 0.000 2.308 355 W HA -0.239 3.832 4.660 -0.981 0.000 0.301 355 W C 1.424 177.939 176.519 -0.007 0.000 1.220 355 W CA 1.936 59.366 57.345 0.142 0.000 1.240 355 W CB 0.016 29.631 29.460 0.258 0.000 1.142 355 W HN 0.475 nan 8.180 nan 0.000 0.521 356 E N 0.901 121.067 120.200 -0.057 0.000 2.209 356 E HA -0.256 3.506 4.350 -0.981 0.000 0.196 356 E C 1.856 178.230 176.600 -0.376 0.000 0.993 356 E CA 1.310 57.515 56.400 -0.324 0.000 0.819 356 E CB -0.949 28.616 29.700 -0.225 0.000 0.745 356 E HN 0.319 nan 8.360 nan 0.000 0.477 357 R N 0.151 120.490 120.500 -0.268 0.000 2.148 357 R HA 0.114 3.866 4.340 -0.981 0.000 0.227 357 R C 2.379 178.414 176.300 -0.441 0.000 1.103 357 R CA 1.122 57.063 56.100 -0.266 0.000 0.983 357 R CB -0.108 30.118 30.300 -0.122 0.000 0.874 357 R HN 0.270 nan 8.270 nan 0.000 0.451 358 I N -0.729 119.432 120.570 -0.681 0.000 2.556 358 I HA -0.043 3.539 4.170 -0.981 0.000 0.251 358 I C 2.322 177.803 176.117 -1.059 0.000 1.105 358 I CA 0.653 61.392 61.300 -0.936 0.000 1.436 358 I CB -0.237 36.974 38.000 -1.315 0.000 1.139 358 I HN 0.117 nan 8.210 nan 0.000 0.438 359 A N 0.548 122.654 122.820 -1.190 0.000 1.908 359 A HA -0.318 3.413 4.320 -0.981 0.000 0.218 359 A C 1.948 179.139 177.584 -0.655 0.000 1.181 359 A CA 2.493 54.024 52.037 -0.844 0.000 0.627 359 A CB -0.820 17.768 19.000 -0.686 0.000 0.818 359 A HN 0.449 nan 8.150 nan 0.000 0.445 360 D N -0.706 119.329 120.400 -0.608 0.000 2.178 360 D HA -0.120 3.931 4.640 -0.981 0.000 0.201 360 D C 1.873 177.888 176.300 -0.476 0.000 0.980 360 D CA 1.197 54.914 54.000 -0.473 0.000 0.842 360 D CB 0.060 40.678 40.800 -0.304 0.000 0.948 360 D HN 0.272 nan 8.370 nan 0.000 0.472 361 K N 0.033 120.040 120.400 -0.654 0.000 2.296 361 K HA 0.023 3.755 4.320 -0.981 0.000 0.200 361 K C 1.820 178.002 176.600 -0.696 0.000 1.048 361 K CA 0.547 56.367 56.287 -0.778 0.000 0.966 361 K CB 0.122 31.779 32.500 -1.404 0.000 0.754 361 K HN 0.514 nan 8.250 nan 0.000 0.466 362 I N -3.525 116.643 120.570 -0.670 0.000 3.928 362 I HA 0.327 3.909 4.170 -0.981 0.000 0.335 362 I C 0.709 176.620 176.117 -0.343 0.000 1.325 362 I CA 0.133 61.146 61.300 -0.479 0.000 1.107 362 I CB 0.163 37.872 38.000 -0.484 0.000 1.014 362 I HN 0.076 nan 8.210 nan 0.000 0.400 363 G N 1.901 110.488 108.800 -0.357 0.000 2.143 363 G HA2 -0.330 3.042 3.960 -0.981 0.000 0.248 363 G HA3 -0.330 3.042 3.960 -0.981 0.000 0.248 363 G C -0.142 174.590 174.900 -0.281 0.000 0.991 363 G CA 0.113 45.041 45.100 -0.286 0.000 0.689 363 G HN 0.467 nan 8.290 nan 0.000 0.522 364 F N 2.826 122.459 119.950 -0.528 0.000 2.405 364 F HA 0.653 4.593 4.527 -0.979 0.000 0.355 364 F C 0.155 175.611 175.800 -0.573 0.000 1.121 364 F CA -1.629 56.164 58.000 -0.346 0.000 1.112 364 F CB 0.730 39.662 39.000 -0.114 0.000 1.126 364 F HN 0.176 nan 8.300 nan 0.000 0.481 365 H N 6.878 125.641 119.070 -0.512 0.000 2.675 365 H HA 0.268 4.236 4.556 -0.980 0.000 0.258 365 H C -2.268 172.709 175.328 -0.585 0.000 1.271 365 H CA -1.453 54.286 56.048 -0.516 0.000 1.462 365 H CB 0.478 30.084 29.762 -0.261 0.000 1.467 365 H HN 0.480 nan 8.280 nan 0.000 0.501 366 P HA 0.093 nan 4.420 nan 0.000 0.275 366 P C -0.064 177.276 177.300 0.067 0.000 1.228 366 P CA -0.492 62.421 63.100 -0.312 0.000 0.786 366 P CB 1.761 33.377 31.700 -0.141 0.000 0.927 367 Q N 1.213 121.082 119.800 0.115 0.000 2.293 367 Q HA 0.091 3.842 4.340 -0.981 0.000 0.263 367 Q C 1.042 177.150 176.000 0.179 0.000 1.002 367 Q CA -0.294 55.594 55.803 0.141 0.000 0.910 367 Q CB 1.172 29.965 28.738 0.092 0.000 1.185 367 Q HN 0.278 nan 8.270 nan 0.000 0.401 368 V N 4.875 124.894 119.914 0.175 0.000 2.546 368 V HA -0.274 3.257 4.120 -0.981 0.000 0.254 368 V C 1.481 177.529 176.094 -0.077 0.000 1.076 368 V CA 2.549 64.837 62.300 -0.019 0.000 1.087 368 V CB -0.399 31.295 31.823 -0.216 0.000 0.674 368 V HN 0.943 nan 8.190 nan 0.000 0.470 369 N N -1.160 117.529 118.700 -0.019 0.000 2.280 369 N HA -0.019 4.132 4.740 -0.981 0.000 0.192 369 N C 1.133 176.661 175.510 0.031 0.000 1.109 369 N CA 0.040 53.078 53.050 -0.019 0.000 0.855 369 N CB 0.099 38.579 38.487 -0.012 0.000 0.974 369 N HN 0.411 nan 8.380 nan 0.000 0.482 370 K N 0.812 121.252 120.400 0.067 0.000 2.593 370 K HA 0.192 3.923 4.320 -0.981 0.000 0.208 370 K C -0.185 176.499 176.600 0.139 0.000 1.051 370 K CA -0.171 56.174 56.287 0.097 0.000 1.111 370 K CB 0.643 33.200 32.500 0.096 0.000 0.849 370 K HN 0.258 nan 8.250 nan 0.000 0.479 371 Q N 0.958 120.851 119.800 0.154 0.000 2.299 371 Q HA 0.180 3.931 4.340 -0.981 0.000 0.246 371 Q C -0.212 175.964 176.000 0.292 0.000 0.935 371 Q CA -0.362 55.577 55.803 0.226 0.000 0.887 371 Q CB 1.820 30.674 28.738 0.192 0.000 1.223 371 Q HN -0.058 nan 8.270 nan 0.000 0.439 372 V N 2.624 122.653 119.914 0.192 0.000 2.470 372 V HA -0.013 3.519 4.120 -0.981 0.000 0.276 372 V C 0.116 176.117 176.094 -0.154 0.000 1.040 372 V CA -0.160 62.159 62.300 0.031 0.000 1.008 372 V CB 0.918 32.714 31.823 -0.045 0.000 0.990 372 V HN 0.674 nan 8.190 nan 0.000 0.477 373 D N 8.082 128.264 120.400 -0.364 0.000 2.295 373 D HA 0.209 4.261 4.640 -0.981 0.000 0.248 373 D C -1.222 174.734 176.300 -0.574 0.000 1.154 373 D CA -2.021 51.476 54.000 -0.838 0.000 0.857 373 D CB 2.106 42.533 40.800 -0.623 0.000 1.117 373 D HN 0.267 nan 8.370 nan 0.000 0.468 374 P HA -0.077 nan 4.420 nan 0.000 0.225 374 P C 0.868 177.932 177.300 -0.393 0.000 1.148 374 P CA 0.630 63.458 63.100 -0.453 0.000 0.779 374 P CB 0.474 31.940 31.700 -0.389 0.000 0.780 375 R N -0.129 120.079 120.500 -0.488 0.000 2.276 375 R HA 0.142 3.894 4.340 -0.981 0.000 0.196 375 R C 0.814 176.996 176.300 -0.197 0.000 0.961 375 R CA 0.460 56.370 56.100 -0.316 0.000 1.024 375 R CB 0.189 30.273 30.300 -0.359 0.000 0.940 375 R HN 0.163 nan 8.270 nan 0.000 0.480 376 K N 0.909 121.170 120.400 -0.231 0.000 2.877 376 K HA 0.299 4.030 4.320 -0.981 0.000 0.176 376 K C -0.752 175.751 176.600 -0.163 0.000 1.075 376 K CA -0.098 56.092 56.287 -0.162 0.000 0.939 376 K CB 1.203 33.616 32.500 -0.145 0.000 1.237 376 K HN -0.079 nan 8.250 nan 0.000 0.607 377 M N 0.448 119.952 119.600 -0.159 0.000 2.706 377 M HA 0.380 4.271 4.480 -0.981 0.000 0.304 377 M C 0.364 176.579 176.300 -0.142 0.000 1.217 377 M CA -0.529 54.665 55.300 -0.176 0.000 0.922 377 M CB 2.006 34.465 32.600 -0.236 0.000 1.637 377 M HN 0.265 nan 8.290 nan 0.000 0.492 378 T N -3.318 111.150 114.554 -0.143 0.000 2.887 378 T HA 0.448 4.209 4.350 -0.981 0.000 0.292 378 T C -1.221 173.393 174.700 -0.143 0.000 1.087 378 T CA -1.045 60.980 62.100 -0.126 0.000 1.009 378 T CB 1.534 70.343 68.868 -0.099 0.000 1.203 378 T HN 0.550 nan 8.240 nan 0.000 0.518 379 D N -0.522 119.804 120.400 -0.123 0.000 2.312 379 D HA 0.324 4.376 4.640 -0.981 0.000 0.252 379 D C 0.396 176.621 176.300 -0.126 0.000 1.150 379 D CA -0.417 53.514 54.000 -0.115 0.000 0.870 379 D CB 0.714 41.464 40.800 -0.083 0.000 1.153 379 D HN 0.546 nan 8.370 nan 0.000 0.457 380 R N 1.726 122.122 120.500 -0.174 0.000 2.600 380 R HA 0.161 3.913 4.340 -0.981 0.000 0.392 380 R C 0.378 176.630 176.300 -0.081 0.000 1.032 380 R CA -0.311 55.648 56.100 -0.235 0.000 1.139 380 R CB 0.486 30.414 30.300 -0.620 0.000 1.400 380 R HN 0.503 nan 8.270 nan 0.000 0.566 381 S N 0.000 115.701 115.700 0.001 0.000 2.498 381 S HA 0.000 3.881 4.470 -0.981 0.000 0.327 381 S CA 0.000 58.254 58.200 0.090 0.000 1.107 381 S CB 0.000 63.249 63.200 0.083 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517