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 1poo_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 FGLFVAQDGE 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 0.000 176.531 176.600 -0.115 0.000 0.988 29 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 29 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 30 L N 3.193 124.309 121.223 -0.177 0.000 2.426 30 L HA 0.137 4.350 4.340 -0.210 0.000 0.271 30 L C 0.838 177.623 176.870 -0.141 0.000 1.169 30 L CA -0.137 54.532 54.840 -0.286 0.000 0.836 30 L CB 0.874 42.655 42.059 -0.463 0.000 1.112 30 L HN 0.179 nan 8.230 nan 0.000 0.465 31 S N 0.391 116.041 115.700 -0.083 0.000 2.614 31 S HA 0.206 4.550 4.470 -0.210 0.000 0.265 31 S C -0.526 174.146 174.600 0.119 0.000 1.303 31 S CA -0.875 57.350 58.200 0.041 0.000 1.000 31 S CB 1.597 64.847 63.200 0.083 0.000 0.935 31 S HN 0.577 nan 8.310 nan 0.000 0.551 32 D N 1.578 122.051 120.400 0.121 0.000 2.469 32 D HA 0.501 5.015 4.640 -0.210 0.000 0.251 32 D C -2.112 174.242 176.300 0.090 0.000 1.173 32 D CA -1.476 52.624 54.000 0.167 0.000 0.882 32 D CB 1.082 41.975 40.800 0.155 0.000 1.129 32 D HN 0.495 nan 8.370 nan 0.000 0.549 33 P HA 0.337 nan 4.420 nan 0.000 0.281 33 P C -1.368 175.919 177.300 -0.022 0.000 1.281 33 P CA -0.592 62.543 63.100 0.059 0.000 0.811 33 P CB 1.081 32.764 31.700 -0.029 0.000 1.154 34 Y N 0.542 120.735 120.300 -0.179 0.000 2.322 34 Y HA 0.292 4.716 4.550 -0.211 0.000 0.324 34 Y C -0.623 175.163 175.900 -0.190 0.000 1.027 34 Y CA -0.620 57.351 58.100 -0.215 0.000 1.179 34 Y CB 0.918 39.330 38.460 -0.080 0.000 1.136 34 Y HN 0.358 nan 8.280 nan 0.000 0.449 35 H N 6.322 125.207 119.070 -0.309 0.000 2.573 35 H HA 0.633 5.063 4.556 -0.211 0.000 0.351 35 H C -0.915 174.242 175.328 -0.284 0.000 1.163 35 H CA -0.563 55.340 56.048 -0.240 0.000 1.205 35 H CB 2.050 31.729 29.762 -0.138 0.000 1.605 35 H HN 0.636 nan 8.280 nan 0.000 0.525 36 F N -1.223 118.669 119.950 -0.096 0.000 2.831 36 F HA 0.622 5.024 4.527 -0.210 0.000 0.318 36 F C -1.120 174.693 175.800 0.022 0.000 1.174 36 F CA -1.041 56.889 58.000 -0.117 0.000 0.918 36 F CB 1.620 40.505 39.000 -0.191 0.000 1.364 36 F HN 0.569 nan 8.300 nan 0.000 0.475 37 T N -0.126 114.572 114.554 0.239 0.000 2.900 37 T HA 0.778 5.002 4.350 -0.210 0.000 0.303 37 T C -1.037 173.777 174.700 0.189 0.000 1.142 37 T CA -0.309 61.881 62.100 0.150 0.000 1.007 37 T CB 1.309 70.231 68.868 0.090 0.000 1.156 37 T HN 1.822 nan 8.240 nan 0.000 0.490 38 V N -0.905 119.093 119.914 0.139 0.000 3.160 38 V HA 0.843 4.837 4.120 -0.210 0.000 0.310 38 V C -1.483 174.660 176.094 0.081 0.000 1.181 38 V CA -1.200 61.142 62.300 0.070 0.000 1.047 38 V CB 2.192 33.996 31.823 -0.031 0.000 1.068 38 V HN 0.944 nan 8.190 nan 0.000 0.441 39 N N 0.940 119.675 118.700 0.058 0.000 2.269 39 N HA 0.799 5.412 4.740 -0.210 0.000 0.304 39 N C -0.209 175.353 175.510 0.086 0.000 1.072 39 N CA 0.035 53.128 53.050 0.072 0.000 0.802 39 N CB 2.031 40.550 38.487 0.053 0.000 1.348 39 N HN 1.243 nan 8.380 nan 0.000 0.484 40 A N 0.494 123.378 122.820 0.107 0.000 2.304 40 A HA 0.646 4.840 4.320 -0.210 0.000 0.271 40 A C 0.880 178.538 177.584 0.122 0.000 1.091 40 A CA 0.092 52.208 52.037 0.132 0.000 0.812 40 A CB 0.323 19.406 19.000 0.138 0.000 1.056 40 A HN 0.726 nan 8.150 nan 0.000 0.489 41 A N 0.247 123.164 122.820 0.162 0.000 2.014 41 A HA 0.609 4.803 4.320 -0.210 0.000 0.210 41 A C 1.085 178.757 177.584 0.147 0.000 1.188 41 A CA 1.454 53.583 52.037 0.152 0.000 0.731 41 A CB -0.286 18.834 19.000 0.200 0.000 0.858 41 A HN 2.061 nan 8.150 nan 0.000 0.464 42 A N -0.428 122.496 122.820 0.173 0.000 2.583 42 A HA 0.688 4.882 4.320 -0.210 0.000 0.289 42 A C -1.156 176.493 177.584 0.108 0.000 1.151 42 A CA -0.122 52.001 52.037 0.143 0.000 0.695 42 A CB 0.908 20.026 19.000 0.197 0.000 1.290 42 A HN 0.491 nan 8.150 nan 0.000 0.419 43 E N -0.274 119.975 120.200 0.081 0.000 2.372 43 E HA 0.559 4.783 4.350 -0.210 0.000 0.279 43 E C -1.036 175.585 176.600 0.034 0.000 0.946 43 E CA -0.680 55.753 56.400 0.055 0.000 0.769 43 E CB 1.486 31.210 29.700 0.041 0.000 1.230 43 E HN 0.373 nan 8.360 nan 0.000 0.442 44 T N 1.417 115.966 114.554 -0.008 0.000 2.898 44 T HA 0.056 4.279 4.350 -0.210 0.000 0.301 44 T C -0.245 174.466 174.700 0.018 0.000 1.049 44 T CA -0.131 61.905 62.100 -0.106 0.000 1.095 44 T CB 0.484 69.146 68.868 -0.344 0.000 0.976 44 T HN 0.368 nan 8.240 nan 0.000 0.539 45 E N 3.330 123.610 120.200 0.132 0.000 2.384 45 E HA 0.122 4.346 4.350 -0.210 0.000 0.266 45 E C -2.191 174.520 176.600 0.186 0.000 1.012 45 E CA -1.468 55.039 56.400 0.180 0.000 0.901 45 E CB 0.390 30.230 29.700 0.234 0.000 0.967 45 E HN 0.352 nan 8.360 nan 0.000 0.435 46 P HA -0.097 nan 4.420 nan 0.000 0.266 46 P C -0.584 176.801 177.300 0.143 0.000 1.193 46 P CA 0.064 63.226 63.100 0.103 0.000 0.770 46 P CB 0.451 32.191 31.700 0.066 0.000 0.836 47 V N 2.868 122.864 119.914 0.137 0.000 2.843 47 V HA -0.070 3.924 4.120 -0.210 0.000 0.305 47 V C 1.325 177.480 176.094 0.101 0.000 1.065 47 V CA 0.718 63.109 62.300 0.151 0.000 1.116 47 V CB 0.470 32.377 31.823 0.140 0.000 0.968 47 V HN 0.680 nan 8.190 nan 0.000 0.487 48 D N 0.831 121.288 120.400 0.095 0.000 2.277 48 D HA -0.061 4.453 4.640 -0.210 0.000 0.208 48 D C 0.880 177.212 176.300 0.053 0.000 0.962 48 D CA 0.657 54.696 54.000 0.066 0.000 0.865 48 D CB -0.308 40.526 40.800 0.056 0.000 0.939 48 D HN 0.669 nan 8.370 nan 0.000 0.510 49 T N -1.529 113.062 114.554 0.062 0.000 2.767 49 T HA 0.684 4.908 4.350 -0.210 0.000 0.288 49 T C 0.306 175.032 174.700 0.043 0.000 0.963 49 T CA -0.856 61.274 62.100 0.050 0.000 1.019 49 T CB 1.610 70.512 68.868 0.057 0.000 0.923 49 T HN 0.222 nan 8.240 nan 0.000 0.468 50 A N 3.296 126.136 122.820 0.032 0.000 2.280 50 A HA 0.850 5.044 4.320 -0.210 0.000 0.268 50 A C 1.329 178.927 177.584 0.024 0.000 1.111 50 A CA 0.158 52.211 52.037 0.026 0.000 0.814 50 A CB -0.791 18.222 19.000 0.021 0.000 1.093 50 A HN 2.361 nan 8.150 nan 0.000 0.498 51 G N -0.509 108.301 108.800 0.017 0.000 2.562 51 G HA2 -0.195 3.639 3.960 -0.210 0.000 0.250 51 G HA3 -0.195 3.639 3.960 -0.210 0.000 0.250 51 G C -0.331 174.578 174.900 0.015 0.000 1.269 51 G CA 0.157 45.266 45.100 0.016 0.000 0.919 51 G HN 0.894 nan 8.290 nan 0.000 0.574 52 D N 2.186 122.598 120.400 0.020 0.000 2.385 52 D HA 0.416 4.930 4.640 -0.210 0.000 0.260 52 D C 1.008 177.329 176.300 0.034 0.000 1.326 52 D CA 0.970 54.984 54.000 0.024 0.000 1.023 52 D CB 0.633 41.454 40.800 0.035 0.000 1.083 52 D HN 0.784 nan 8.370 nan 0.000 0.517 53 A N 2.398 125.234 122.820 0.027 0.000 2.083 53 A HA 0.466 4.660 4.320 -0.210 0.000 0.209 53 A C 0.995 178.613 177.584 0.058 0.000 1.969 53 A CA 0.281 52.347 52.037 0.048 0.000 0.933 53 A CB -0.382 18.649 19.000 0.051 0.000 1.304 53 A HN 0.491 nan 8.150 nan 0.000 0.621 54 A N 0.025 122.854 122.820 0.015 0.000 2.520 54 A HA 0.379 4.573 4.320 -0.210 0.000 0.235 54 A C 0.283 177.863 177.584 -0.007 0.000 1.065 54 A CA 1.212 53.243 52.037 -0.009 0.000 0.764 54 A CB 0.088 18.884 19.000 -0.339 0.000 1.002 54 A HN 0.642 nan 8.150 nan 0.000 0.502 55 D N -0.686 119.822 120.400 0.179 0.000 2.845 55 D HA 0.158 4.672 4.640 -0.210 0.000 0.155 55 D C -0.832 175.651 176.300 0.305 0.000 1.490 55 D CA 0.184 54.285 54.000 0.168 0.000 1.548 55 D CB 0.494 41.378 40.800 0.140 0.000 1.523 55 D HN 0.558 nan 8.370 nan 0.000 0.233 56 D N 0.197 120.794 120.400 0.328 0.000 2.505 56 D HA 0.435 4.948 4.640 -0.210 0.000 0.249 56 D C -2.671 173.714 176.300 0.141 0.000 1.082 56 D CA -2.103 52.049 54.000 0.254 0.000 0.839 56 D CB 2.683 43.571 40.800 0.147 0.000 1.317 56 D HN -0.096 nan 8.370 nan 0.000 0.497 57 P HA 0.643 nan 4.420 nan 0.000 0.287 57 P C -1.747 175.526 177.300 -0.046 0.000 1.292 57 P CA -0.798 62.184 63.100 -0.197 0.000 0.879 57 P CB 1.992 33.488 31.700 -0.340 0.000 1.214 58 A N 0.982 123.775 122.820 -0.044 0.000 2.547 58 A HA 0.685 4.879 4.320 -0.210 0.000 0.297 58 A C -1.089 176.528 177.584 0.054 0.000 1.056 58 A CA -0.619 51.441 52.037 0.039 0.000 0.688 58 A CB 0.792 19.829 19.000 0.062 0.000 1.282 58 A HN 0.379 nan 8.150 nan 0.000 0.400 59 I N 1.264 121.894 120.570 0.100 0.000 2.354 59 I HA 0.366 4.410 4.170 -0.210 0.000 0.292 59 I C -0.828 175.429 176.117 0.232 0.000 0.989 59 I CA -0.218 61.163 61.300 0.134 0.000 1.188 59 I CB 1.540 39.598 38.000 0.098 0.000 1.342 59 I HN 0.778 nan 8.210 nan 0.000 0.457 60 W N 8.709 130.062 121.300 0.088 0.000 2.329 60 W HA 0.540 5.073 4.660 -0.212 0.000 0.312 60 W C -1.318 175.318 176.519 0.195 0.000 1.054 60 W CA -1.075 56.353 57.345 0.139 0.000 1.245 60 W CB 1.192 30.689 29.460 0.062 0.000 1.255 60 W HN 0.318 nan 8.180 nan 0.000 0.436 61 L N 7.455 128.430 121.223 -0.413 0.000 2.281 61 L HA 0.268 4.482 4.340 -0.210 0.000 0.285 61 L C 0.144 176.359 176.870 -1.092 0.000 1.074 61 L CA 0.218 54.737 54.840 -0.535 0.000 0.817 61 L CB 0.419 42.281 42.059 -0.328 0.000 1.168 61 L HN 0.405 nan 8.230 nan 0.000 0.434 62 D N 7.257 127.098 120.400 -0.931 0.000 2.383 62 D HA 0.122 4.636 4.640 -0.210 0.000 0.252 62 D C -1.809 174.279 176.300 -0.354 0.000 1.166 62 D CA -1.370 52.148 54.000 -0.803 0.000 0.879 62 D CB 1.799 42.406 40.800 -0.322 0.000 1.164 62 D HN 0.470 nan 8.370 nan 0.000 0.462 63 P HA -0.055 nan 4.420 nan 0.000 0.227 63 P C 1.021 178.300 177.300 -0.035 0.000 1.161 63 P CA 0.665 63.697 63.100 -0.113 0.000 0.788 63 P CB 0.618 32.285 31.700 -0.055 0.000 0.822 64 K N -0.708 119.690 120.400 -0.004 0.000 2.276 64 K HA 0.070 4.264 4.320 -0.210 0.000 0.198 64 K C -0.034 176.577 176.600 0.020 0.000 1.052 64 K CA 0.395 56.696 56.287 0.022 0.000 0.984 64 K CB 0.253 32.784 32.500 0.051 0.000 0.836 64 K HN -0.062 nan 8.250 nan 0.000 0.490 65 N N 0.164 118.872 118.700 0.013 0.000 2.701 65 N HA 0.193 4.807 4.740 -0.210 0.000 0.258 65 N C -2.570 172.942 175.510 0.005 0.000 1.262 65 N CA -1.153 51.909 53.050 0.020 0.000 0.780 65 N CB 1.979 40.492 38.487 0.043 0.000 1.380 65 N HN -0.175 nan 8.380 nan 0.000 0.548 66 P HA -0.207 nan 4.420 nan 0.000 0.219 66 P C 1.154 178.475 177.300 0.034 0.000 1.146 66 P CA 1.117 64.218 63.100 0.001 0.000 0.808 66 P CB 0.275 31.992 31.700 0.028 0.000 0.779 67 Q N -1.398 118.431 119.800 0.049 0.000 2.436 67 Q HA -0.054 4.160 4.340 -0.210 0.000 0.209 67 Q C 0.713 176.773 176.000 0.100 0.000 0.965 67 Q CA 1.168 57.021 55.803 0.083 0.000 0.910 67 Q CB -1.020 27.758 28.738 0.066 0.000 0.980 67 Q HN 0.309 nan 8.270 nan 0.000 0.491 68 N N 1.005 119.757 118.700 0.087 0.000 2.314 68 N HA 0.101 4.715 4.740 -0.210 0.000 0.200 68 N C -0.340 175.272 175.510 0.171 0.000 1.135 68 N CA 0.041 53.170 53.050 0.131 0.000 0.835 68 N CB 0.508 39.078 38.487 0.139 0.000 0.989 68 N HN 0.091 nan 8.380 nan 0.000 0.478 69 S N 0.752 116.508 115.700 0.093 0.000 2.580 69 S HA 0.203 4.547 4.470 -0.210 0.000 0.266 69 S C 0.568 175.316 174.600 0.247 0.000 1.354 69 S CA 0.167 58.415 58.200 0.080 0.000 1.008 69 S CB 1.069 64.264 63.200 -0.008 0.000 0.898 69 S HN 0.140 nan 8.310 nan 0.000 0.555 70 K N 0.241 120.865 120.400 0.373 0.000 2.443 70 K HA 0.550 4.744 4.320 -0.210 0.000 0.251 70 K C -1.635 175.110 176.600 0.241 0.000 0.972 70 K CA -0.827 55.652 56.287 0.320 0.000 0.833 70 K CB 1.286 34.003 32.500 0.362 0.000 1.317 70 K HN 0.203 nan 8.250 nan 0.000 0.441 71 L N 2.164 123.493 121.223 0.178 0.000 2.295 71 L HA 0.435 4.649 4.340 -0.210 0.000 0.285 71 L C -0.905 176.034 176.870 0.115 0.000 1.035 71 L CA -0.347 54.550 54.840 0.094 0.000 0.806 71 L CB 1.127 43.185 42.059 -0.001 0.000 1.214 71 L HN 0.442 nan 8.230 nan 0.000 0.426 72 I N 2.482 123.082 120.570 0.049 0.000 2.378 72 I HA 0.581 4.625 4.170 -0.210 0.000 0.291 72 I C 0.285 176.379 176.117 -0.038 0.000 0.992 72 I CA -0.013 61.302 61.300 0.025 0.000 1.154 72 I CB 1.990 39.988 38.000 -0.004 0.000 1.315 72 I HN 0.688 nan 8.210 nan 0.000 0.448 73 T N 0.876 115.421 114.554 -0.014 0.000 2.907 73 T HA 0.833 5.057 4.350 -0.210 0.000 0.290 73 T C -0.283 174.454 174.700 0.062 0.000 1.066 73 T CA -0.720 61.340 62.100 -0.066 0.000 1.012 73 T CB 1.831 70.540 68.868 -0.264 0.000 1.184 73 T HN 0.544 nan 8.240 nan 0.000 0.522 74 T N -0.587 114.045 114.554 0.131 0.000 2.885 74 T HA 0.531 4.755 4.350 -0.210 0.000 0.285 74 T C -0.629 174.195 174.700 0.207 0.000 1.019 74 T CA -0.931 61.252 62.100 0.138 0.000 1.010 74 T CB 1.030 69.961 68.868 0.105 0.000 1.022 74 T HN 0.851 nan 8.240 nan 0.000 0.466 75 N N 1.616 120.409 118.700 0.155 0.000 2.569 75 N HA 0.186 4.800 4.740 -0.210 0.000 0.254 75 N C 1.365 176.941 175.510 0.110 0.000 1.004 75 N CA -0.848 52.290 53.050 0.147 0.000 0.904 75 N CB 0.923 39.496 38.487 0.143 0.000 1.165 75 N HN 0.805 nan 8.380 nan 0.000 0.513 76 K N 2.573 123.037 120.400 0.106 0.000 2.293 76 K HA -0.181 4.013 4.320 -0.210 0.000 0.204 76 K C 0.792 177.441 176.600 0.082 0.000 1.045 76 K CA 0.973 57.317 56.287 0.096 0.000 0.933 76 K CB 0.057 32.621 32.500 0.107 0.000 0.736 76 K HN 0.438 nan 8.250 nan 0.000 0.463 77 K N 0.855 121.302 120.400 0.079 0.000 2.137 77 K HA 0.018 4.212 4.320 -0.210 0.000 0.202 77 K C 1.618 178.260 176.600 0.071 0.000 1.052 77 K CA 1.159 57.487 56.287 0.069 0.000 0.961 77 K CB 0.219 32.758 32.500 0.065 0.000 0.741 77 K HN 0.434 nan 8.250 nan 0.000 0.452 78 S N -0.920 114.829 115.700 0.082 0.000 2.971 78 S HA 0.603 4.946 4.470 -0.210 0.000 0.320 78 S C 0.603 175.249 174.600 0.076 0.000 1.111 78 S CA -0.486 57.767 58.200 0.088 0.000 0.870 78 S CB 0.957 64.229 63.200 0.120 0.000 1.331 78 S HN 0.136 nan 8.310 nan 0.000 0.635 79 G N -0.097 108.748 108.800 0.075 0.000 2.570 79 G HA2 0.463 4.297 3.960 -0.210 0.000 0.276 79 G HA3 0.463 4.297 3.960 -0.210 0.000 0.276 79 G C -0.547 174.374 174.900 0.036 0.000 1.346 79 G CA -0.598 44.528 45.100 0.044 0.000 1.034 79 G HN 0.516 nan 8.290 nan 0.000 0.512 80 L N -0.021 121.191 121.223 -0.019 0.000 2.467 80 L HA 0.505 4.719 4.340 -0.210 0.000 0.270 80 L C 0.847 177.762 176.870 0.076 0.000 1.205 80 L CA 0.135 54.961 54.840 -0.023 0.000 0.828 80 L CB 0.942 42.866 42.059 -0.224 0.000 1.101 80 L HN 0.671 nan 8.230 nan 0.000 0.479 81 A N 2.796 125.640 122.820 0.040 0.000 2.414 81 A HA 0.791 4.985 4.320 -0.210 0.000 0.306 81 A C -1.300 176.239 177.584 -0.075 0.000 1.054 81 A CA -0.543 51.463 52.037 -0.051 0.000 0.724 81 A CB 1.597 20.568 19.000 -0.049 0.000 1.267 81 A HN 0.358 nan 8.150 nan 0.000 0.418 82 V N 1.853 121.653 119.914 -0.191 0.000 2.555 82 V HA 0.601 4.595 4.120 -0.210 0.000 0.302 82 V C -1.165 174.775 176.094 -0.257 0.000 1.038 82 V CA -0.350 61.898 62.300 -0.087 0.000 0.887 82 V CB 1.070 32.916 31.823 0.039 0.000 0.991 82 V HN 0.814 nan 8.190 nan 0.000 0.434 83 Y N 1.027 121.349 120.300 0.036 0.000 2.545 83 Y HA 0.572 4.996 4.550 -0.211 0.000 0.348 83 Y C 0.653 176.592 175.900 0.066 0.000 1.002 83 Y CA -0.738 57.385 58.100 0.038 0.000 1.039 83 Y CB 2.284 40.754 38.460 0.016 0.000 1.271 83 Y HN 0.722 nan 8.280 nan 0.000 0.467 84 S N 0.721 116.568 115.700 0.246 0.000 2.655 84 S HA 0.318 4.662 4.470 -0.210 0.000 0.265 84 S C 0.729 175.438 174.600 0.183 0.000 1.240 84 S CA -0.684 57.631 58.200 0.192 0.000 0.986 84 S CB 0.510 63.802 63.200 0.155 0.000 0.985 84 S HN 0.734 nan 8.310 nan 0.000 0.562 85 L N 0.682 122.006 121.223 0.168 0.000 2.376 85 L HA -0.031 4.182 4.340 -0.210 0.000 0.219 85 L C 2.539 179.537 176.870 0.212 0.000 1.133 85 L CA 1.252 56.188 54.840 0.161 0.000 0.816 85 L CB -0.707 41.481 42.059 0.216 0.000 0.933 85 L HN 0.895 nan 8.230 nan 0.000 0.449 86 E N -0.257 120.057 120.200 0.191 0.000 2.442 86 E HA 0.049 4.273 4.350 -0.210 0.000 0.195 86 E C 1.434 178.123 176.600 0.148 0.000 1.030 86 E CA 0.674 57.178 56.400 0.174 0.000 0.869 86 E CB 0.226 30.008 29.700 0.137 0.000 0.857 86 E HN 0.282 nan 8.360 nan 0.000 0.505 87 G N 1.486 110.377 108.800 0.151 0.000 2.179 87 G HA2 -0.296 3.538 3.960 -0.210 0.000 0.220 87 G HA3 -0.296 3.538 3.960 -0.210 0.000 0.220 87 G C 0.153 175.201 174.900 0.247 0.000 0.990 87 G CA 0.025 45.208 45.100 0.137 0.000 0.646 87 G HN 0.276 nan 8.290 nan 0.000 0.517 88 K N 1.285 121.820 120.400 0.225 0.000 2.339 88 K HA 0.560 4.754 4.320 -0.210 0.000 0.286 88 K C 0.907 177.633 176.600 0.210 0.000 1.050 88 K CA -0.465 55.939 56.287 0.195 0.000 0.956 88 K CB 0.370 32.935 32.500 0.109 0.000 0.990 88 K HN 0.177 nan 8.250 nan 0.000 0.475 89 M N 7.403 127.071 119.600 0.115 0.000 2.184 89 M HA 0.053 4.407 4.480 -0.210 0.000 0.351 89 M C -0.302 175.857 176.300 -0.234 0.000 1.395 89 M CA 0.159 55.309 55.300 -0.249 0.000 1.117 89 M CB 0.345 32.746 32.600 -0.331 0.000 1.708 89 M HN 0.802 nan 8.290 nan 0.000 0.468 90 L N 4.102 125.158 121.223 -0.278 0.000 2.189 90 L HA 0.097 4.311 4.340 -0.210 0.000 0.199 90 L C 0.186 176.649 176.870 -0.679 0.000 1.074 90 L CA 0.561 55.191 54.840 -0.349 0.000 0.783 90 L CB -0.201 41.775 42.059 -0.138 0.000 0.955 90 L HN 0.696 nan 8.230 nan 0.000 0.460 91 H N -1.985 116.917 119.070 -0.279 0.000 2.851 91 H HA 0.526 4.956 4.556 -0.210 0.000 0.372 91 H C -1.104 173.935 175.328 -0.481 0.000 1.158 91 H CA -0.396 55.423 56.048 -0.383 0.000 1.159 91 H CB 2.122 31.659 29.762 -0.374 0.000 1.757 91 H HN -0.213 nan 8.280 nan 0.000 0.546 92 S N 1.575 116.974 115.700 -0.502 0.000 2.571 92 S HA 0.473 4.817 4.470 -0.210 0.000 0.284 92 S C -1.766 172.313 174.600 -0.867 0.000 1.128 92 S CA -0.610 57.302 58.200 -0.480 0.000 0.970 92 S CB 0.385 63.438 63.200 -0.245 0.000 1.039 92 S HN 0.451 nan 8.310 nan 0.000 0.485 93 Y N 3.479 123.538 120.300 -0.401 0.000 2.352 93 Y HA 0.427 4.851 4.550 -0.209 0.000 0.339 93 Y C 1.131 176.768 175.900 -0.438 0.000 0.992 93 Y CA -0.722 57.094 58.100 -0.474 0.000 1.100 93 Y CB 1.134 39.418 38.460 -0.294 0.000 1.192 93 Y HN 0.699 nan 8.280 nan 0.000 0.458 94 H N 0.666 119.794 119.070 0.097 0.000 2.520 94 H HA 0.195 4.624 4.556 -0.210 0.000 0.284 94 H C -0.270 175.096 175.328 0.063 0.000 1.037 94 H CA -0.046 56.037 56.048 0.058 0.000 1.168 94 H CB 0.123 29.901 29.762 0.026 0.000 1.497 94 H HN 0.446 nan 8.280 nan 0.000 0.547 95 T N 1.161 115.788 114.554 0.122 0.000 2.767 95 T HA 0.525 4.749 4.350 -0.210 0.000 0.284 95 T C 0.707 175.444 174.700 0.061 0.000 0.973 95 T CA 0.186 62.339 62.100 0.088 0.000 0.996 95 T CB 1.782 70.694 68.868 0.074 0.000 0.927 95 T HN 0.686 nan 8.240 nan 0.000 0.456 96 G N 2.196 111.025 108.800 0.049 0.000 2.592 96 G HA2 0.045 3.879 3.960 -0.210 0.000 0.684 96 G HA3 0.045 3.879 3.960 -0.210 0.000 0.684 96 G C -1.009 173.914 174.900 0.038 0.000 1.291 96 G CA -0.968 44.152 45.100 0.034 0.000 0.891 96 G HN 0.677 nan 8.290 nan 0.000 0.544 97 K N 0.297 120.713 120.400 0.028 0.000 2.920 97 K HA 0.532 4.726 4.320 -0.210 0.000 0.175 97 K C -0.076 176.541 176.600 0.030 0.000 1.099 97 K CA -0.344 55.965 56.287 0.036 0.000 0.939 97 K CB 0.204 32.724 32.500 0.034 0.000 1.148 97 K HN 0.532 nan 8.250 nan 0.000 0.613 98 L N 2.008 123.247 121.223 0.027 0.000 2.290 98 L HA 0.351 4.565 4.340 -0.210 0.000 0.284 98 L C 1.289 178.180 176.870 0.034 0.000 1.078 98 L CA -0.377 54.468 54.840 0.008 0.000 0.815 98 L CB 1.172 43.226 42.059 -0.008 0.000 1.162 98 L HN 0.582 nan 8.230 nan 0.000 0.435 99 N N 1.893 120.612 118.700 0.032 0.000 2.319 99 N HA 0.020 4.634 4.740 -0.210 0.000 0.189 99 N C 0.083 175.621 175.510 0.048 0.000 1.042 99 N CA 0.422 53.509 53.050 0.061 0.000 0.879 99 N CB 0.489 39.034 38.487 0.096 0.000 1.052 99 N HN 0.593 nan 8.380 nan 0.000 0.446 100 N N 0.010 118.734 118.700 0.040 0.000 2.319 100 N HA 0.374 4.988 4.740 -0.210 0.000 0.305 100 N C -1.630 173.931 175.510 0.084 0.000 1.103 100 N CA -0.417 52.689 53.050 0.093 0.000 0.815 100 N CB 2.886 41.465 38.487 0.153 0.000 1.288 100 N HN -0.017 nan 8.380 nan 0.000 0.493 101 V N 0.689 120.684 119.914 0.134 0.000 2.841 101 V HA 0.625 4.619 4.120 -0.210 0.000 0.310 101 V C -1.539 174.689 176.094 0.224 0.000 1.090 101 V CA -0.448 61.925 62.300 0.121 0.000 0.930 101 V CB 2.179 34.023 31.823 0.035 0.000 1.014 101 V HN 0.694 nan 8.190 nan 0.000 0.425 102 D N 3.395 123.974 120.400 0.298 0.000 2.596 102 D HA 0.600 5.114 4.640 -0.210 0.000 0.234 102 D C -1.038 175.376 176.300 0.189 0.000 1.181 102 D CA -0.213 53.940 54.000 0.255 0.000 0.856 102 D CB 2.324 43.298 40.800 0.290 0.000 1.498 102 D HN 0.815 nan 8.370 nan 0.000 0.446 103 I N -0.917 119.725 120.570 0.121 0.000 2.892 103 I HA 0.792 4.836 4.170 -0.210 0.000 0.306 103 I C -1.222 174.888 176.117 -0.011 0.000 1.078 103 I CA -0.535 60.778 61.300 0.022 0.000 1.032 103 I CB 2.079 40.049 38.000 -0.050 0.000 1.229 103 I HN 0.095 nan 8.210 nan 0.000 0.435 104 R N 2.857 123.294 120.500 -0.105 0.000 2.739 104 R HA 0.510 4.723 4.340 -0.210 0.000 0.271 104 R C -1.893 174.306 176.300 -0.168 0.000 1.010 104 R CA -0.915 55.175 56.100 -0.016 0.000 0.897 104 R CB 1.713 32.167 30.300 0.256 0.000 1.236 104 R HN 0.745 nan 8.270 nan 0.000 0.466 105 Y N 0.012 120.419 120.300 0.177 0.000 2.567 105 Y HA 0.219 4.644 4.550 -0.210 0.000 0.333 105 Y C 0.513 176.492 175.900 0.132 0.000 1.106 105 Y CA -0.608 57.579 58.100 0.144 0.000 1.157 105 Y CB 0.948 39.459 38.460 0.086 0.000 1.277 105 Y HN 0.584 nan 8.280 nan 0.000 0.490 106 D N 0.430 120.993 120.400 0.271 0.000 2.737 106 D HA -0.283 4.230 4.640 -0.210 0.000 0.233 106 D C -0.657 175.689 176.300 0.077 0.000 1.155 106 D CA 0.690 54.783 54.000 0.156 0.000 0.667 106 D CB -1.310 39.566 40.800 0.127 0.000 1.060 106 D HN 0.354 nan 8.370 nan 0.000 0.427 107 F N 1.725 121.569 119.950 -0.178 0.000 2.533 107 F HA 0.181 4.581 4.527 -0.212 0.000 0.378 107 F C -1.592 174.076 175.800 -0.219 0.000 1.070 107 F CA -1.826 55.906 58.000 -0.447 0.000 1.172 107 F CB 0.703 39.326 39.000 -0.628 0.000 1.085 107 F HN -0.159 nan 8.300 nan 0.000 0.552 108 P HA 0.015 nan 4.420 nan 0.000 0.267 108 P C -0.814 176.378 177.300 -0.181 0.000 1.328 108 P CA -0.058 62.880 63.100 -0.269 0.000 0.990 108 P CB 0.874 32.408 31.700 -0.277 0.000 1.168 109 L N 4.967 126.208 121.223 0.030 0.000 2.321 109 L HA 0.298 4.512 4.340 -0.210 0.000 0.272 109 L C -0.207 176.666 176.870 0.005 0.000 1.050 109 L CA -0.404 54.491 54.840 0.092 0.000 0.893 109 L CB -0.864 41.272 42.059 0.128 0.000 1.272 109 L HN 0.263 nan 8.230 nan 0.000 0.435 110 N N 4.380 123.069 118.700 -0.018 0.000 2.664 110 N HA -0.169 4.445 4.740 -0.210 0.000 0.296 110 N C 1.088 176.577 175.510 -0.035 0.000 1.153 110 N CA 0.911 53.940 53.050 -0.034 0.000 0.765 110 N CB -0.616 37.845 38.487 -0.043 0.000 0.962 110 N HN 1.064 nan 8.380 nan 0.000 0.564 111 G N -0.085 108.695 108.800 -0.033 0.000 2.317 111 G HA2 -0.325 3.509 3.960 -0.210 0.000 0.227 111 G HA3 -0.325 3.509 3.960 -0.210 0.000 0.227 111 G C 0.079 174.966 174.900 -0.022 0.000 1.042 111 G CA 0.636 45.720 45.100 -0.028 0.000 0.623 111 G HN 0.557 nan 8.290 nan 0.000 0.509 112 K N -0.098 120.290 120.400 -0.019 0.000 2.346 112 K HA 0.723 4.917 4.320 -0.210 0.000 0.238 112 K C -0.685 175.913 176.600 -0.003 0.000 1.039 112 K CA -0.864 55.418 56.287 -0.008 0.000 0.861 112 K CB 1.598 34.095 32.500 -0.005 0.000 1.278 112 K HN 0.052 nan 8.250 nan 0.000 0.460 113 K N 1.638 122.046 120.400 0.013 0.000 2.450 113 K HA 0.305 4.499 4.320 -0.210 0.000 0.257 113 K C -1.055 175.578 176.600 0.056 0.000 0.953 113 K CA -0.664 55.639 56.287 0.027 0.000 0.844 113 K CB 1.670 34.188 32.500 0.031 0.000 1.103 113 K HN 0.403 nan 8.250 nan 0.000 0.429 114 V N -0.778 119.177 119.914 0.069 0.000 2.581 114 V HA 0.473 4.467 4.120 -0.210 0.000 0.303 114 V C -0.502 175.629 176.094 0.063 0.000 1.041 114 V CA -0.989 61.343 62.300 0.053 0.000 0.907 114 V CB 1.789 33.614 31.823 0.004 0.000 0.994 114 V HN 0.526 nan 8.190 nan 0.000 0.442 115 D N 4.334 124.773 120.400 0.065 0.000 2.264 115 D HA 0.532 5.046 4.640 -0.210 0.000 0.250 115 D C 0.044 176.289 176.300 -0.091 0.000 1.113 115 D CA 0.275 54.304 54.000 0.048 0.000 0.871 115 D CB 1.863 42.802 40.800 0.232 0.000 1.167 115 D HN 0.828 nan 8.370 nan 0.000 0.447 116 I N -1.793 118.703 120.570 -0.125 0.000 2.603 116 I HA 0.746 4.790 4.170 -0.210 0.000 0.300 116 I C -0.603 175.454 176.117 -0.100 0.000 1.017 116 I CA -1.300 59.914 61.300 -0.144 0.000 1.098 116 I CB 2.150 40.023 38.000 -0.212 0.000 1.279 116 I HN 0.192 nan 8.210 nan 0.000 0.437 117 A N 4.410 127.194 122.820 -0.059 0.000 2.285 117 A HA 0.882 5.075 4.320 -0.210 0.000 0.310 117 A C -0.314 177.320 177.584 0.083 0.000 1.266 117 A CA -0.480 51.561 52.037 0.006 0.000 0.832 117 A CB 0.828 19.800 19.000 -0.046 0.000 1.163 117 A HN 1.065 nan 8.150 nan 0.000 0.499 118 A N 1.791 124.663 122.820 0.087 0.000 2.350 118 A HA 0.952 5.145 4.320 -0.210 0.000 0.324 118 A C -0.033 177.390 177.584 -0.268 0.000 1.118 118 A CA 0.065 52.094 52.037 -0.013 0.000 0.783 118 A CB 1.353 20.437 19.000 0.141 0.000 1.236 118 A HN 2.301 nan 8.150 nan 0.000 0.457 119 A N 0.802 123.284 122.820 -0.563 0.000 2.566 119 A HA 0.822 5.016 4.320 -0.210 0.000 0.292 119 A C -0.056 177.027 177.584 -0.835 0.000 1.112 119 A CA -0.019 51.582 52.037 -0.728 0.000 0.707 119 A CB 1.044 19.912 19.000 -0.220 0.000 1.302 119 A HN 1.890 nan 8.150 nan 0.000 0.409 120 S N 1.157 116.480 115.700 -0.627 0.000 2.513 120 S HA 0.560 4.904 4.470 -0.210 0.000 0.276 120 S C -0.387 174.122 174.600 -0.152 0.000 1.254 120 S CA -0.605 57.406 58.200 -0.315 0.000 1.053 120 S CB 0.815 63.971 63.200 -0.073 0.000 0.958 120 S HN 0.656 nan 8.310 nan 0.000 0.491 121 N N 0.853 119.481 118.700 -0.120 0.000 2.342 121 N HA 0.362 4.976 4.740 -0.210 0.000 0.293 121 N C -0.360 175.130 175.510 -0.033 0.000 1.026 121 N CA -0.698 52.312 53.050 -0.068 0.000 0.857 121 N CB 1.283 39.717 38.487 -0.090 0.000 1.256 121 N HN 0.572 nan 8.380 nan 0.000 0.484 122 R N 1.730 122.228 120.500 -0.004 0.000 2.662 122 R HA 0.188 4.402 4.340 -0.210 0.000 0.396 122 R C -0.494 175.808 176.300 0.004 0.000 1.096 122 R CA -0.115 55.989 56.100 0.007 0.000 1.081 122 R CB -0.237 30.083 30.300 0.033 0.000 1.382 122 R HN 0.511 nan 8.270 nan 0.000 0.580 123 S N 0.764 116.461 115.700 -0.005 0.000 2.505 123 S HA 0.085 4.429 4.470 -0.210 0.000 0.276 123 S C 0.076 174.671 174.600 -0.009 0.000 1.274 123 S CA 0.213 58.412 58.200 -0.002 0.000 1.053 123 S CB 0.274 63.472 63.200 -0.003 0.000 0.919 123 S HN 0.452 nan 8.310 nan 0.000 0.490 124 E N 2.906 123.104 120.200 -0.003 0.000 2.416 124 E HA -0.242 3.982 4.350 -0.210 0.000 0.249 124 E C 0.876 177.470 176.600 -0.009 0.000 1.124 124 E CA 0.449 56.845 56.400 -0.006 0.000 0.732 124 E CB -1.883 27.811 29.700 -0.010 0.000 1.286 124 E HN 1.265 nan 8.360 nan 0.000 0.394 125 G N -0.671 108.125 108.800 -0.006 0.000 2.377 125 G HA2 -0.391 3.443 3.960 -0.210 0.000 0.250 125 G HA3 -0.391 3.443 3.960 -0.210 0.000 0.250 125 G C 0.589 175.482 174.900 -0.012 0.000 1.039 125 G CA 0.864 45.959 45.100 -0.008 0.000 0.625 125 G HN 0.161 nan 8.290 nan 0.000 0.526 126 K N 1.016 121.406 120.400 -0.018 0.000 2.230 126 K HA 0.287 4.480 4.320 -0.210 0.000 0.253 126 K C 0.142 176.727 176.600 -0.026 0.000 1.008 126 K CA -0.033 56.238 56.287 -0.027 0.000 0.910 126 K CB 0.145 32.621 32.500 -0.040 0.000 0.994 126 K HN 0.367 nan 8.250 nan 0.000 0.495 127 N N 1.666 120.346 118.700 -0.033 0.000 2.750 127 N HA 0.082 4.696 4.740 -0.210 0.000 0.253 127 N C -0.840 174.634 175.510 -0.061 0.000 1.408 127 N CA -0.117 52.915 53.050 -0.030 0.000 0.780 127 N CB 1.230 39.713 38.487 -0.007 0.000 1.191 127 N HN 0.550 nan 8.380 nan 0.000 0.511 128 T N -1.594 112.905 114.554 -0.091 0.000 2.937 128 T HA 0.727 4.951 4.350 -0.210 0.000 0.283 128 T C 0.335 174.927 174.700 -0.180 0.000 1.012 128 T CA -0.812 61.200 62.100 -0.146 0.000 0.997 128 T CB 1.765 70.540 68.868 -0.155 0.000 1.136 128 T HN 0.241 nan 8.240 nan 0.000 0.551 129 I N -1.047 119.378 120.570 -0.242 0.000 2.411 129 I HA 0.538 4.582 4.170 -0.210 0.000 0.284 129 I C -0.461 175.463 176.117 -0.322 0.000 1.012 129 I CA -0.750 60.380 61.300 -0.283 0.000 1.119 129 I CB 1.423 39.312 38.000 -0.185 0.000 1.261 129 I HN 0.421 nan 8.210 nan 0.000 0.448 130 E N 6.936 126.919 120.200 -0.362 0.000 2.349 130 E HA 0.530 4.754 4.350 -0.210 0.000 0.262 130 E C -0.598 175.678 176.600 -0.539 0.000 1.088 130 E CA -0.299 55.820 56.400 -0.469 0.000 0.899 130 E CB 2.070 31.483 29.700 -0.478 0.000 1.044 130 E HN 0.670 nan 8.360 nan 0.000 0.420 131 I N 1.967 122.112 120.570 -0.708 0.000 2.534 131 I HA 0.255 4.299 4.170 -0.210 0.000 0.288 131 I C -1.172 174.523 176.117 -0.703 0.000 1.077 131 I CA -0.739 60.232 61.300 -0.547 0.000 1.051 131 I CB 1.132 38.901 38.000 -0.384 0.000 1.234 131 I HN 0.350 nan 8.210 nan 0.000 0.425 132 Y N 3.724 123.883 120.300 -0.235 0.000 2.524 132 Y HA 0.771 5.194 4.550 -0.211 0.000 0.344 132 Y C 0.295 176.051 175.900 -0.239 0.000 1.012 132 Y CA -1.061 56.893 58.100 -0.243 0.000 1.068 132 Y CB 1.834 40.127 38.460 -0.279 0.000 1.249 132 Y HN 0.538 nan 8.280 nan 0.000 0.468 133 A N 2.643 125.425 122.820 -0.064 0.000 2.290 133 A HA 0.702 4.896 4.320 -0.210 0.000 0.310 133 A C -0.723 176.758 177.584 -0.172 0.000 1.202 133 A CA -0.615 51.347 52.037 -0.124 0.000 0.837 133 A CB -0.018 18.915 19.000 -0.113 0.000 1.139 133 A HN 0.732 nan 8.150 nan 0.000 0.509 134 I N 2.125 122.545 120.570 -0.251 0.000 2.342 134 I HA 0.150 4.194 4.170 -0.210 0.000 0.291 134 I C -0.145 175.725 176.117 -0.410 0.000 1.010 134 I CA -0.376 60.674 61.300 -0.418 0.000 1.308 134 I CB 1.189 38.766 38.000 -0.706 0.000 1.400 134 I HN 0.565 nan 8.210 nan 0.000 0.488 135 D N 5.040 125.212 120.400 -0.380 0.000 2.295 135 D HA 0.170 4.684 4.640 -0.210 0.000 0.248 135 D C 0.966 177.050 176.300 -0.359 0.000 1.154 135 D CA -0.043 53.792 54.000 -0.276 0.000 0.857 135 D CB 1.968 42.649 40.800 -0.199 0.000 1.117 135 D HN 0.690 nan 8.370 nan 0.000 0.468 136 G N 4.251 112.921 108.800 -0.217 0.000 2.484 136 G HA2 -0.288 3.546 3.960 -0.210 0.000 0.215 136 G HA3 -0.288 3.546 3.960 -0.210 0.000 0.215 136 G C 1.375 176.317 174.900 0.070 0.000 1.219 136 G CA 1.019 46.094 45.100 -0.042 0.000 0.791 136 G HN 0.553 nan 8.290 nan 0.000 0.550 137 K N 0.329 120.765 120.400 0.061 0.000 1.985 137 K HA -0.079 4.115 4.320 -0.210 0.000 0.210 137 K C 2.349 178.983 176.600 0.057 0.000 1.047 137 K CA 1.583 57.914 56.287 0.073 0.000 0.932 137 K CB -0.186 32.345 32.500 0.053 0.000 0.716 137 K HN 0.239 nan 8.250 nan 0.000 0.439 138 N N -0.613 118.094 118.700 0.011 0.000 2.250 138 N HA -0.040 4.574 4.740 -0.210 0.000 0.181 138 N C 0.921 176.455 175.510 0.039 0.000 1.017 138 N CA 1.359 54.426 53.050 0.029 0.000 0.866 138 N CB 0.317 38.790 38.487 -0.023 0.000 0.985 138 N HN 0.500 nan 8.380 nan 0.000 0.429 139 G N 1.361 110.109 108.800 -0.087 0.000 2.142 139 G HA2 -0.242 3.592 3.960 -0.210 0.000 0.225 139 G HA3 -0.242 3.592 3.960 -0.210 0.000 0.225 139 G C 0.196 174.924 174.900 -0.287 0.000 1.015 139 G CA 0.598 45.630 45.100 -0.113 0.000 0.716 139 G HN 0.518 nan 8.290 nan 0.000 0.508 140 T N -1.321 113.011 114.554 -0.370 0.000 2.927 140 T HA 0.803 5.027 4.350 -0.210 0.000 0.281 140 T C 0.134 174.671 174.700 -0.271 0.000 0.998 140 T CA -0.889 60.986 62.100 -0.375 0.000 1.019 140 T CB 2.506 71.178 68.868 -0.327 0.000 1.061 140 T HN 0.583 nan 8.240 nan 0.000 0.518 141 L N 1.726 122.785 121.223 -0.273 0.000 2.362 141 L HA 0.547 4.761 4.340 -0.210 0.000 0.271 141 L C -0.420 176.293 176.870 -0.262 0.000 1.002 141 L CA -1.065 53.561 54.840 -0.356 0.000 0.818 141 L CB 1.972 43.645 42.059 -0.644 0.000 1.298 141 L HN 0.709 nan 8.230 nan 0.000 0.420 142 Q N 1.804 121.539 119.800 -0.107 0.000 2.290 142 Q HA 0.298 4.512 4.340 -0.210 0.000 0.269 142 Q C -0.703 175.295 176.000 -0.003 0.000 1.016 142 Q CA -0.513 55.262 55.803 -0.047 0.000 0.754 142 Q CB 1.824 30.521 28.738 -0.069 0.000 1.247 142 Q HN 0.532 nan 8.270 nan 0.000 0.451 143 S N 3.363 119.062 115.700 -0.003 0.000 2.575 143 S HA 0.108 4.451 4.470 -0.210 0.000 0.295 143 S C 0.905 175.414 174.600 -0.153 0.000 1.267 143 S CA -0.152 57.922 58.200 -0.210 0.000 1.074 143 S CB -0.245 62.824 63.200 -0.218 0.000 0.829 143 S HN 0.651 nan 8.310 nan 0.000 0.497 144 I N 2.222 122.670 120.570 -0.204 0.000 3.833 144 I HA 0.282 4.326 4.170 -0.210 0.000 0.328 144 I C 0.426 176.523 176.117 -0.035 0.000 1.554 144 I CA -0.784 60.469 61.300 -0.079 0.000 1.116 144 I CB -0.225 37.702 38.000 -0.121 0.000 1.182 144 I HN 0.510 nan 8.210 nan 0.000 0.459 145 T N -2.397 112.057 114.554 -0.166 0.000 2.912 145 T HA 0.267 4.490 4.350 -0.210 0.000 0.280 145 T C -0.042 174.410 174.700 -0.413 0.000 0.989 145 T CA -0.529 61.434 62.100 -0.228 0.000 0.995 145 T CB 2.058 70.751 68.868 -0.293 0.000 1.077 145 T HN 0.067 nan 8.240 nan 0.000 0.531 146 D N 1.661 121.724 120.400 -0.563 0.000 2.358 146 D HA 0.168 4.682 4.640 -0.210 0.000 0.258 146 D C -1.493 174.489 176.300 -0.530 0.000 1.223 146 D CA -1.831 51.636 54.000 -0.889 0.000 0.886 146 D CB 1.424 41.889 40.800 -0.559 0.000 1.120 146 D HN 0.221 nan 8.370 nan 0.000 0.482 147 P HA -0.040 nan 4.420 nan 0.000 0.222 147 P C 0.718 177.896 177.300 -0.202 0.000 1.147 147 P CA 0.726 63.666 63.100 -0.266 0.000 0.790 147 P CB 0.428 32.013 31.700 -0.191 0.000 0.780 148 N N -1.314 117.256 118.700 -0.218 0.000 2.388 148 N HA 0.020 4.634 4.740 -0.210 0.000 0.176 148 N C 0.788 176.216 175.510 -0.137 0.000 1.062 148 N CA 0.332 53.296 53.050 -0.144 0.000 0.895 148 N CB 0.463 38.883 38.487 -0.111 0.000 1.018 148 N HN 0.101 nan 8.380 nan 0.000 0.456 149 R N 1.654 122.048 120.500 -0.177 0.000 2.639 149 R HA 0.243 4.457 4.340 -0.210 0.000 0.273 149 R C -2.724 173.475 176.300 -0.167 0.000 1.732 149 R CA -1.234 54.781 56.100 -0.142 0.000 1.586 149 R CB 1.077 31.310 30.300 -0.112 0.000 1.263 149 R HN -0.057 nan 8.270 nan 0.000 0.615 150 P HA 0.085 nan 4.420 nan 0.000 0.272 150 P C -0.119 177.077 177.300 -0.173 0.000 1.240 150 P CA -0.156 62.834 63.100 -0.184 0.000 0.791 150 P CB 1.117 32.715 31.700 -0.170 0.000 0.978 151 I N 0.720 121.160 120.570 -0.217 0.000 2.243 151 I HA 0.234 4.278 4.170 -0.210 0.000 0.297 151 I C 0.927 176.874 176.117 -0.283 0.000 1.161 151 I CA -0.346 60.791 61.300 -0.273 0.000 1.298 151 I CB -0.195 37.586 38.000 -0.365 0.000 1.475 151 I HN 0.287 nan 8.210 nan 0.000 0.561 152 A N 4.804 127.516 122.820 -0.181 0.000 2.293 152 A HA 0.724 4.918 4.320 -0.210 0.000 0.302 152 A C 0.314 177.860 177.584 -0.064 0.000 1.119 152 A CA -0.402 51.563 52.037 -0.120 0.000 0.823 152 A CB 0.866 19.824 19.000 -0.069 0.000 1.097 152 A HN 0.639 nan 8.150 nan 0.000 0.491 153 S N 0.161 115.850 115.700 -0.018 0.000 2.664 153 S HA 0.658 5.002 4.470 -0.210 0.000 0.304 153 S C 0.599 175.233 174.600 0.056 0.000 1.099 153 S CA -0.074 58.180 58.200 0.089 0.000 1.003 153 S CB 1.702 64.959 63.200 0.096 0.000 1.092 153 S HN 1.596 nan 8.310 nan 0.000 0.525 154 A N 0.549 123.407 122.820 0.062 0.000 2.218 154 A HA 0.377 4.571 4.320 -0.210 0.000 0.209 154 A C 0.697 178.292 177.584 0.019 0.000 1.168 154 A CA -0.213 51.841 52.037 0.029 0.000 0.804 154 A CB -0.734 18.277 19.000 0.019 0.000 0.834 154 A HN 0.795 nan 8.150 nan 0.000 0.482 155 I N 0.974 121.559 120.570 0.024 0.000 2.618 155 I HA -0.013 4.031 4.170 -0.210 0.000 0.284 155 I C 0.498 176.625 176.117 0.017 0.000 1.146 155 I CA -0.426 60.886 61.300 0.020 0.000 1.425 155 I CB 0.710 38.727 38.000 0.029 0.000 1.383 155 I HN 0.150 nan 8.210 nan 0.000 0.562 156 D N 4.047 124.454 120.400 0.011 0.000 2.144 156 D HA -0.146 4.368 4.640 -0.210 0.000 0.199 156 D C 0.644 176.947 176.300 0.004 0.000 0.984 156 D CA 1.555 55.558 54.000 0.005 0.000 0.834 156 D CB 0.141 40.941 40.800 0.000 0.000 0.955 156 D HN 0.571 nan 8.370 nan 0.000 0.465 157 E N 0.318 120.524 120.200 0.009 0.000 2.528 157 E HA 0.246 4.470 4.350 -0.210 0.000 0.277 157 E C -0.917 175.713 176.600 0.050 0.000 0.980 157 E CA -0.456 55.951 56.400 0.012 0.000 0.796 157 E CB 1.292 30.978 29.700 -0.023 0.000 1.427 157 E HN -0.145 nan 8.360 nan 0.000 0.394 158 V N 2.571 122.527 119.914 0.070 0.000 2.673 158 V HA 0.123 4.117 4.120 -0.210 0.000 0.303 158 V C -0.097 176.130 176.094 0.221 0.000 1.046 158 V CA 0.182 62.554 62.300 0.119 0.000 1.126 158 V CB 0.299 32.171 31.823 0.081 0.000 0.934 158 V HN 0.684 nan 8.190 nan 0.000 0.487 159 Y N 3.731 124.075 120.300 0.072 0.000 3.034 159 Y HA 0.650 5.066 4.550 -0.223 0.000 0.139 159 Y C 1.597 177.574 175.900 0.129 0.000 0.876 159 Y CA 0.123 58.275 58.100 0.087 0.000 1.866 159 Y CB 0.049 38.557 38.460 0.080 0.000 1.273 159 Y HN 0.869 nan 8.280 nan 0.000 0.317 160 G N 0.556 109.397 108.800 0.069 0.000 2.594 160 G HA2 0.323 4.157 3.960 -0.210 0.000 0.243 160 G HA3 0.323 4.157 3.960 -0.210 0.000 0.243 160 G C -1.661 173.353 174.900 0.191 0.000 1.229 160 G CA 0.101 45.207 45.100 0.010 0.000 0.843 160 G HN 0.255 nan 8.290 nan 0.000 0.578 161 F N 0.172 120.134 119.950 0.019 0.000 2.641 161 F HA 0.647 5.048 4.527 -0.210 0.000 0.308 161 F C -0.348 175.502 175.800 0.083 0.000 1.105 161 F CA -0.716 57.313 58.000 0.048 0.000 0.964 161 F CB 2.340 41.360 39.000 0.033 0.000 1.294 161 F HN 0.708 nan 8.300 nan 0.000 0.442 162 S N 4.237 119.439 115.700 -0.830 0.000 2.547 162 S HA 0.774 5.118 4.470 -0.210 0.000 0.270 162 S C -2.327 171.885 174.600 -0.647 0.000 1.150 162 S CA -0.507 57.417 58.200 -0.460 0.000 0.850 162 S CB 1.361 64.505 63.200 -0.094 0.000 1.118 162 S HN 0.695 nan 8.310 nan 0.000 0.461 163 L N 2.643 123.763 121.223 -0.171 0.000 2.335 163 L HA 0.847 5.061 4.340 -0.210 0.000 0.268 163 L C -1.181 175.851 176.870 0.270 0.000 1.016 163 L CA -0.424 54.444 54.840 0.047 0.000 0.805 163 L CB 1.608 43.772 42.059 0.175 0.000 1.311 163 L HN 0.803 nan 8.230 nan 0.000 0.456 164 Y N 0.553 120.980 120.300 0.212 0.000 2.474 164 Y HA 0.317 4.745 4.550 -0.203 0.000 0.326 164 Y C -1.485 174.608 175.900 0.323 0.000 1.160 164 Y CA -1.097 57.151 58.100 0.245 0.000 1.056 164 Y CB 0.916 39.500 38.460 0.207 0.000 1.330 164 Y HN 0.688 nan 8.280 nan 0.000 0.447 165 H N 4.709 123.433 119.070 -0.576 0.000 2.854 165 H HA 0.356 4.785 4.556 -0.212 0.000 0.275 165 H C -0.940 173.889 175.328 -0.832 0.000 1.198 165 H CA -0.266 55.348 56.048 -0.723 0.000 1.489 165 H CB 1.072 30.468 29.762 -0.609 0.000 1.519 165 H HN 0.692 nan 8.280 nan 0.000 0.503 166 S N 3.315 118.365 115.700 -1.083 0.000 2.629 166 S HA -0.061 4.283 4.470 -0.210 0.000 0.302 166 S C 1.285 175.530 174.600 -0.591 0.000 1.244 166 S CA -0.141 57.669 58.200 -0.649 0.000 1.098 166 S CB 0.683 63.797 63.200 -0.145 0.000 0.858 166 S HN 0.741 nan 8.310 nan 0.000 0.502 167 Q N 3.768 123.320 119.800 -0.414 0.000 2.435 167 Q HA -0.024 4.190 4.340 -0.210 0.000 0.207 167 Q C 1.817 177.699 176.000 -0.198 0.000 0.956 167 Q CA 0.762 56.354 55.803 -0.352 0.000 0.917 167 Q CB -0.005 28.595 28.738 -0.231 0.000 0.997 167 Q HN 0.814 nan 8.270 nan 0.000 0.497 168 K N 0.432 120.757 120.400 -0.124 0.000 2.005 168 K HA -0.076 4.118 4.320 -0.210 0.000 0.206 168 K C 1.812 178.382 176.600 -0.050 0.000 1.044 168 K CA 1.720 57.973 56.287 -0.056 0.000 0.942 168 K CB 0.125 32.624 32.500 -0.002 0.000 0.727 168 K HN 0.176 nan 8.250 nan 0.000 0.439 169 T N -3.135 111.398 114.554 -0.035 0.000 3.107 169 T HA 0.218 4.442 4.350 -0.210 0.000 0.249 169 T C 1.285 175.964 174.700 -0.035 0.000 1.096 169 T CA 0.483 62.580 62.100 -0.005 0.000 1.012 169 T CB 0.406 69.313 68.868 0.065 0.000 0.977 169 T HN 0.487 nan 8.240 nan 0.000 0.527 170 G N 2.361 111.087 108.800 -0.123 0.000 2.189 170 G HA2 -0.310 3.524 3.960 -0.210 0.000 0.267 170 G HA3 -0.310 3.524 3.960 -0.210 0.000 0.267 170 G C 0.010 174.899 174.900 -0.019 0.000 0.975 170 G CA 0.592 45.634 45.100 -0.097 0.000 0.644 170 G HN 0.929 nan 8.290 nan 0.000 0.537 171 K N -0.446 119.929 120.400 -0.042 0.000 2.095 171 K HA 0.696 4.890 4.320 -0.210 0.000 0.252 171 K C -0.647 175.908 176.600 -0.076 0.000 0.977 171 K CA -1.074 55.212 56.287 -0.001 0.000 0.900 171 K CB 1.417 33.872 32.500 -0.076 0.000 1.060 171 K HN 0.087 nan 8.250 nan 0.000 0.449 172 Y N 0.319 120.563 120.300 -0.093 0.000 2.419 172 Y HA 0.369 4.791 4.550 -0.213 0.000 0.328 172 Y C -0.522 175.206 175.900 -0.286 0.000 1.162 172 Y CA -0.493 57.604 58.100 -0.005 0.000 1.174 172 Y CB 1.041 39.618 38.460 0.195 0.000 1.228 172 Y HN 0.460 nan 8.280 nan 0.000 0.473 173 Y N -0.342 120.155 120.300 0.329 0.000 2.609 173 Y HA 0.767 5.193 4.550 -0.207 0.000 0.342 173 Y C -0.610 175.421 175.900 0.218 0.000 1.058 173 Y CA -1.653 56.614 58.100 0.279 0.000 1.055 173 Y CB 1.936 40.585 38.460 0.316 0.000 1.292 173 Y HN 0.603 nan 8.280 nan 0.000 0.476 174 A N 2.028 125.041 122.820 0.323 0.000 2.343 174 A HA 0.837 5.031 4.320 -0.210 0.000 0.308 174 A C -1.398 176.215 177.584 0.047 0.000 1.092 174 A CA -0.665 51.450 52.037 0.130 0.000 0.751 174 A CB 0.700 19.848 19.000 0.247 0.000 1.203 174 A HN 0.691 nan 8.150 nan 0.000 0.452 175 M N 2.568 122.026 119.600 -0.237 0.000 2.243 175 M HA 0.521 4.875 4.480 -0.210 0.000 0.324 175 M C -0.413 175.737 176.300 -0.250 0.000 1.031 175 M CA -0.430 54.718 55.300 -0.252 0.000 0.949 175 M CB 2.006 34.527 32.600 -0.132 0.000 1.615 175 M HN 0.540 nan 8.290 nan 0.000 0.430 176 V N -0.472 119.346 119.914 -0.160 0.000 2.815 176 V HA 0.939 4.933 4.120 -0.210 0.000 0.314 176 V C -0.268 175.787 176.094 -0.066 0.000 1.064 176 V CA -0.564 61.756 62.300 0.034 0.000 0.952 176 V CB 1.712 33.618 31.823 0.138 0.000 1.020 176 V HN 0.807 nan 8.190 nan 0.000 0.439 177 T N 0.688 115.288 114.554 0.077 0.000 2.838 177 T HA 0.865 5.089 4.350 -0.210 0.000 0.292 177 T C -0.119 174.676 174.700 0.157 0.000 1.113 177 T CA 0.215 62.379 62.100 0.106 0.000 1.008 177 T CB 1.863 70.836 68.868 0.174 0.000 1.259 177 T HN 1.413 nan 8.240 nan 0.000 0.520 178 G N 0.483 109.376 108.800 0.154 0.000 3.015 178 G HA2 0.477 4.311 3.960 -0.210 0.000 0.281 178 G HA3 0.477 4.311 3.960 -0.210 0.000 0.281 178 G C 0.066 175.037 174.900 0.118 0.000 1.386 178 G CA -0.549 44.636 45.100 0.141 0.000 0.959 178 G HN 0.591 nan 8.290 nan 0.000 0.522 179 K N -0.320 120.081 120.400 0.002 0.000 2.515 179 K HA 0.005 4.198 4.320 -0.210 0.000 0.196 179 K C 0.854 177.443 176.600 -0.018 0.000 1.038 179 K CA 0.843 57.075 56.287 -0.091 0.000 0.967 179 K CB 0.419 32.820 32.500 -0.166 0.000 0.780 179 K HN 0.611 nan 8.250 nan 0.000 0.483 180 E N -1.016 119.197 120.200 0.022 0.000 2.676 180 E HA 0.118 4.342 4.350 -0.210 0.000 0.222 180 E C 0.400 177.032 176.600 0.052 0.000 0.968 180 E CA 0.137 56.556 56.400 0.031 0.000 1.090 180 E CB 1.099 30.810 29.700 0.020 0.000 1.066 180 E HN 0.341 nan 8.360 nan 0.000 0.496 181 G N 1.852 110.697 108.800 0.076 0.000 2.179 181 G HA2 -0.240 3.594 3.960 -0.210 0.000 0.220 181 G HA3 -0.240 3.594 3.960 -0.210 0.000 0.220 181 G C -0.071 174.883 174.900 0.090 0.000 0.990 181 G CA -0.285 44.866 45.100 0.085 0.000 0.646 181 G HN 0.227 nan 8.290 nan 0.000 0.517 182 E N -0.425 119.820 120.200 0.075 0.000 2.413 182 E HA 0.539 4.762 4.350 -0.210 0.000 0.263 182 E C -0.348 176.286 176.600 0.057 0.000 1.015 182 E CA 0.061 56.496 56.400 0.057 0.000 0.916 182 E CB 0.665 30.383 29.700 0.031 0.000 0.947 182 E HN 0.436 nan 8.360 nan 0.000 0.440 183 F N 1.124 120.935 119.950 -0.230 0.000 2.569 183 F HA 0.419 4.423 4.527 -0.872 0.000 0.312 183 F C -0.961 174.593 175.800 -0.410 0.000 1.109 183 F CA -0.502 57.248 58.000 -0.416 0.000 0.919 183 F CB 1.618 40.078 39.000 -0.899 0.000 1.211 183 F HN 0.356 nan 8.300 nan 0.000 0.446 184 E N 4.035 123.524 120.200 -1.186 0.000 2.308 184 E HA 0.252 4.476 4.350 -0.210 0.000 0.275 184 E C -1.825 174.174 176.600 -1.001 0.000 0.890 184 E CA -0.968 54.901 56.400 -0.885 0.000 0.754 184 E CB 2.552 32.037 29.700 -0.358 0.000 1.207 184 E HN 0.663 nan 8.360 nan 0.000 0.426 185 Q N 2.771 122.111 119.800 -0.766 0.000 2.321 185 Q HA 0.386 4.600 4.340 -0.210 0.000 0.270 185 Q C -1.826 173.979 176.000 -0.324 0.000 1.032 185 Q CA -0.620 54.941 55.803 -0.402 0.000 0.784 185 Q CB 1.179 29.780 28.738 -0.227 0.000 1.264 185 Q HN 0.495 nan 8.270 nan 0.000 0.448 186 Y N 0.963 121.286 120.300 0.039 0.000 2.468 186 Y HA 0.312 4.741 4.550 -0.201 0.000 0.342 186 Y C -0.247 175.770 175.900 0.195 0.000 1.021 186 Y CA -0.833 57.323 58.100 0.092 0.000 1.079 186 Y CB 1.925 40.409 38.460 0.040 0.000 1.226 186 Y HN 0.582 nan 8.280 nan 0.000 0.460 187 E N 3.501 123.866 120.200 0.276 0.000 2.146 187 E HA 0.394 4.618 4.350 -0.210 0.000 0.282 187 E C -1.461 175.182 176.600 0.072 0.000 0.989 187 E CA -0.460 55.983 56.400 0.072 0.000 0.799 187 E CB 0.645 30.371 29.700 0.042 0.000 1.088 187 E HN 0.603 nan 8.360 nan 0.000 0.397 188 L N 5.026 126.274 121.223 0.041 0.000 2.290 188 L HA 0.407 4.621 4.340 -0.210 0.000 0.284 188 L C 0.009 176.995 176.870 0.194 0.000 1.078 188 L CA -0.530 54.367 54.840 0.095 0.000 0.815 188 L CB 0.603 42.696 42.059 0.057 0.000 1.162 188 L HN 0.471 nan 8.230 nan 0.000 0.435 189 N N 2.026 120.838 118.700 0.185 0.000 2.242 189 N HA 0.484 5.098 4.740 -0.210 0.000 0.292 189 N C -0.955 174.689 175.510 0.223 0.000 1.125 189 N CA -0.632 52.539 53.050 0.202 0.000 0.783 189 N CB 2.460 41.000 38.487 0.088 0.000 1.558 189 N HN 0.575 nan 8.380 nan 0.000 0.472 190 A N 1.130 124.088 122.820 0.231 0.000 2.347 190 A HA 0.259 4.453 4.320 -0.210 0.000 0.287 190 A C 0.223 177.860 177.584 0.089 0.000 1.199 190 A CA -0.350 51.797 52.037 0.183 0.000 0.851 190 A CB -0.282 18.813 19.000 0.159 0.000 1.118 190 A HN 0.711 nan 8.150 nan 0.000 0.525 191 D N 2.121 122.572 120.400 0.084 0.000 2.414 191 D HA 0.191 4.705 4.640 -0.210 0.000 0.251 191 D C 0.430 176.754 176.300 0.040 0.000 1.252 191 D CA -0.365 53.674 54.000 0.065 0.000 0.999 191 D CB 0.454 41.303 40.800 0.082 0.000 1.093 191 D HN 0.239 nan 8.370 nan 0.000 0.515 192 K N -0.825 119.595 120.400 0.033 0.000 2.555 192 K HA 0.096 4.290 4.320 -0.210 0.000 0.193 192 K C 0.592 177.193 176.600 0.002 0.000 1.032 192 K CA 0.371 56.665 56.287 0.012 0.000 1.004 192 K CB -0.113 32.394 32.500 0.012 0.000 0.804 192 K HN 0.303 nan 8.250 nan 0.000 0.496 193 N N -0.268 118.447 118.700 0.025 0.000 2.236 193 N HA 0.074 4.688 4.740 -0.210 0.000 0.196 193 N C 0.395 175.781 175.510 -0.207 0.000 1.114 193 N CA 0.769 53.819 53.050 -0.000 0.000 0.859 193 N CB 1.290 39.874 38.487 0.163 0.000 0.982 193 N HN 0.250 nan 8.380 nan 0.000 0.493 194 G N 0.512 109.199 108.800 -0.187 0.000 2.142 194 G HA2 -0.259 3.575 3.960 -0.210 0.000 0.225 194 G HA3 -0.259 3.575 3.960 -0.210 0.000 0.225 194 G C -0.554 174.086 174.900 -0.434 0.000 1.015 194 G CA 0.016 44.930 45.100 -0.311 0.000 0.716 194 G HN 0.309 nan 8.290 nan 0.000 0.508 195 Y N -1.230 119.046 120.300 -0.040 0.000 2.773 195 Y HA 0.779 5.204 4.550 -0.210 0.000 0.323 195 Y C 0.797 176.656 175.900 -0.068 0.000 1.183 195 Y CA -1.458 56.599 58.100 -0.072 0.000 1.144 195 Y CB 1.152 39.562 38.460 -0.083 0.000 1.340 195 Y HN 0.084 nan 8.280 nan 0.000 0.531 196 I N 0.853 121.467 120.570 0.074 0.000 2.377 196 I HA 0.444 4.488 4.170 -0.210 0.000 0.293 196 I C -0.663 175.422 176.117 -0.053 0.000 0.987 196 I CA -0.270 60.997 61.300 -0.055 0.000 1.185 196 I CB 1.573 39.395 38.000 -0.297 0.000 1.341 196 I HN 0.449 nan 8.210 nan 0.000 0.455 197 S N 2.841 118.531 115.700 -0.016 0.000 2.599 197 S HA 0.808 5.152 4.470 -0.210 0.000 0.294 197 S C -0.155 174.445 174.600 0.001 0.000 1.094 197 S CA -0.698 57.489 58.200 -0.022 0.000 0.931 197 S CB 2.193 65.401 63.200 0.013 0.000 1.093 197 S HN 0.798 nan 8.310 nan 0.000 0.488 198 G N 0.990 109.793 108.800 0.005 0.000 2.481 198 G HA2 0.726 4.560 3.960 -0.210 0.000 0.315 198 G HA3 0.726 4.560 3.960 -0.210 0.000 0.315 198 G C -1.720 173.310 174.900 0.216 0.000 1.231 198 G CA -0.953 44.209 45.100 0.103 0.000 0.968 198 G HN 0.617 nan 8.290 nan 0.000 0.482 199 K N 1.261 121.840 120.400 0.297 0.000 2.601 199 K HA 0.370 4.564 4.320 -0.210 0.000 0.249 199 K C -0.659 175.992 176.600 0.084 0.000 0.966 199 K CA -1.005 55.405 56.287 0.206 0.000 0.827 199 K CB 2.590 35.154 32.500 0.107 0.000 1.178 199 K HN 0.311 nan 8.250 nan 0.000 0.437 200 K N 3.131 123.461 120.400 -0.116 0.000 2.255 200 K HA -0.027 4.167 4.320 -0.210 0.000 0.269 200 K C 0.901 177.374 176.600 -0.212 0.000 1.158 200 K CA 0.205 56.200 56.287 -0.487 0.000 1.155 200 K CB 0.276 32.503 32.500 -0.455 0.000 0.889 200 K HN 0.646 nan 8.250 nan 0.000 0.440 201 V N 1.116 120.941 119.914 -0.148 0.000 3.590 201 V HA 0.258 4.252 4.120 -0.210 0.000 0.265 201 V C 0.675 176.748 176.094 -0.034 0.000 1.239 201 V CA 0.050 62.337 62.300 -0.021 0.000 1.117 201 V CB -0.231 31.657 31.823 0.109 0.000 0.818 201 V HN 0.599 nan 8.190 nan 0.000 0.451 202 R N 0.133 120.566 120.500 -0.112 0.000 2.629 202 R HA 0.743 4.957 4.340 -0.210 0.000 0.266 202 R C -1.965 174.253 176.300 -0.137 0.000 1.051 202 R CA 0.291 56.361 56.100 -0.049 0.000 0.895 202 R CB 2.303 32.632 30.300 0.050 0.000 1.246 202 R HN 0.460 nan 8.270 nan 0.000 0.459 203 A N 2.807 125.614 122.820 -0.023 0.000 2.577 203 A HA 0.706 4.900 4.320 -0.210 0.000 0.297 203 A C -1.781 175.877 177.584 0.123 0.000 1.060 203 A CA -0.633 51.360 52.037 -0.072 0.000 0.697 203 A CB 1.086 20.018 19.000 -0.112 0.000 1.281 203 A HN 0.631 nan 8.150 nan 0.000 0.402 204 F N -0.347 119.688 119.950 0.141 0.000 2.741 204 F HA 0.866 5.695 4.527 0.504 0.000 0.311 204 F C -1.122 174.697 175.800 0.032 0.000 1.149 204 F CA -1.143 56.881 58.000 0.040 0.000 0.930 204 F CB 1.127 40.098 39.000 -0.049 0.000 1.312 204 F HN 0.580 nan 8.300 nan 0.000 0.450 205 K N 1.587 122.187 120.400 0.334 0.000 2.203 205 K HA 0.779 4.973 4.320 -0.210 0.000 0.251 205 K C -1.533 175.163 176.600 0.161 0.000 0.944 205 K CA -0.446 55.956 56.287 0.191 0.000 0.829 205 K CB 1.728 34.286 32.500 0.096 0.000 1.125 205 K HN 0.860 nan 8.250 nan 0.000 0.430 206 M N 3.012 122.670 119.600 0.097 0.000 2.598 206 M HA 0.286 4.640 4.480 -0.210 0.000 0.317 206 M C 1.161 177.460 176.300 -0.001 0.000 1.179 206 M CA -0.656 54.640 55.300 -0.008 0.000 0.936 206 M CB 1.768 34.346 32.600 -0.038 0.000 1.713 206 M HN 0.819 nan 8.290 nan 0.000 0.460 207 N N 0.512 119.196 118.700 -0.027 0.000 2.069 207 N HA -0.163 4.451 4.740 -0.210 0.000 0.196 207 N C -0.117 175.420 175.510 0.045 0.000 1.024 207 N CA 1.721 54.782 53.050 0.019 0.000 0.869 207 N CB 0.339 38.851 38.487 0.042 0.000 1.035 207 N HN 0.716 nan 8.380 nan 0.000 0.434 208 S N -1.444 114.294 115.700 0.063 0.000 2.720 208 S HA 0.188 4.532 4.470 -0.210 0.000 0.287 208 S C -0.809 173.847 174.600 0.094 0.000 1.168 208 S CA -0.933 57.313 58.200 0.076 0.000 0.832 208 S CB 1.947 65.199 63.200 0.087 0.000 1.166 208 S HN 0.276 nan 8.310 nan 0.000 0.493 209 Q N 0.927 120.783 119.800 0.094 0.000 2.304 209 Q HA 0.300 4.514 4.340 -0.210 0.000 0.315 209 Q C -0.418 175.691 176.000 0.182 0.000 1.075 209 Q CA 0.603 56.480 55.803 0.124 0.000 0.988 209 Q CB 0.092 28.887 28.738 0.095 0.000 1.146 209 Q HN 0.802 nan 8.270 nan 0.000 0.383 210 T N 0.348 115.038 114.554 0.227 0.000 2.900 210 T HA 0.426 4.650 4.350 -0.210 0.000 0.295 210 T C 0.001 174.868 174.700 0.278 0.000 1.044 210 T CA -0.777 61.464 62.100 0.235 0.000 0.995 210 T CB 1.974 70.959 68.868 0.194 0.000 1.072 210 T HN 0.801 nan 8.240 nan 0.000 0.473 211 E N 1.258 121.564 120.200 0.176 0.000 3.293 211 E HA 0.240 4.464 4.350 -0.210 0.000 0.218 211 E C 1.076 177.695 176.600 0.030 0.000 1.112 211 E CA -0.117 56.283 56.400 -0.000 0.000 1.642 211 E CB 0.270 29.830 29.700 -0.233 0.000 1.630 211 E HN 0.896 nan 8.360 nan 0.000 0.820 212 G N 2.305 111.157 108.800 0.087 0.000 2.313 212 G HA2 0.351 4.184 3.960 -0.210 0.000 0.250 212 G HA3 0.351 4.184 3.960 -0.210 0.000 0.250 212 G C -0.429 174.562 174.900 0.152 0.000 1.281 212 G CA 0.231 45.401 45.100 0.117 0.000 0.917 212 G HN 0.162 nan 8.290 nan 0.000 0.501 213 M N 2.517 122.206 119.600 0.149 0.000 2.322 213 M HA 0.610 4.964 4.480 -0.210 0.000 0.285 213 M C -0.931 175.472 176.300 0.171 0.000 1.119 213 M CA -0.362 55.038 55.300 0.167 0.000 0.953 213 M CB 2.080 34.759 32.600 0.132 0.000 1.701 213 M HN 0.764 nan 8.290 nan 0.000 0.479 214 A N 3.106 126.058 122.820 0.220 0.000 2.515 214 A HA 1.009 5.203 4.320 -0.210 0.000 0.298 214 A C -1.679 176.074 177.584 0.282 0.000 1.059 214 A CA -0.439 51.741 52.037 0.238 0.000 0.698 214 A CB 1.772 20.910 19.000 0.230 0.000 1.289 214 A HN 1.102 nan 8.150 nan 0.000 0.404 215 A N 1.222 124.208 122.820 0.276 0.000 2.343 215 A HA 0.646 4.840 4.320 -0.210 0.000 0.308 215 A C -1.105 176.709 177.584 0.383 0.000 1.092 215 A CA -0.439 51.751 52.037 0.256 0.000 0.751 215 A CB 0.963 20.074 19.000 0.184 0.000 1.203 215 A HN 0.740 nan 8.150 nan 0.000 0.452 216 D N 1.908 122.524 120.400 0.360 0.000 2.325 216 D HA 0.152 4.666 4.640 -0.210 0.000 0.251 216 D C -0.104 176.505 176.300 0.515 0.000 1.196 216 D CA 0.028 54.301 54.000 0.455 0.000 0.866 216 D CB 1.026 42.076 40.800 0.417 0.000 1.101 216 D HN 0.444 nan 8.370 nan 0.000 0.476 217 D N 2.830 123.542 120.400 0.518 0.000 2.269 217 D HA -0.090 4.424 4.640 -0.210 0.000 0.208 217 D C 1.374 177.783 176.300 0.181 0.000 0.963 217 D CA 0.858 55.054 54.000 0.326 0.000 0.864 217 D CB 0.417 41.275 40.800 0.097 0.000 0.936 217 D HN 0.617 nan 8.370 nan 0.000 0.505 218 E N -0.761 119.563 120.200 0.207 0.000 2.102 218 E HA -0.056 4.168 4.350 -0.210 0.000 0.190 218 E C 1.393 177.965 176.600 -0.046 0.000 0.971 218 E CA 0.471 56.878 56.400 0.011 0.000 0.821 218 E CB -0.002 29.655 29.700 -0.072 0.000 0.777 218 E HN 0.339 nan 8.360 nan 0.000 0.460 219 Y N -0.096 120.291 120.300 0.146 0.000 2.490 219 Y HA 0.177 4.599 4.550 -0.212 0.000 0.285 219 Y C 1.481 177.431 175.900 0.083 0.000 1.117 219 Y CA 0.700 58.859 58.100 0.098 0.000 1.262 219 Y CB 0.872 39.388 38.460 0.092 0.000 1.043 219 Y HN 0.131 nan 8.280 nan 0.000 0.553 220 G N 0.481 109.442 108.800 0.269 0.000 2.171 220 G HA2 -0.233 3.601 3.960 -0.210 0.000 0.238 220 G HA3 -0.233 3.601 3.960 -0.210 0.000 0.238 220 G C -0.218 174.674 174.900 -0.013 0.000 1.039 220 G CA 0.226 45.424 45.100 0.163 0.000 0.759 220 G HN 0.209 nan 8.290 nan 0.000 0.501 221 S N -0.886 114.807 115.700 -0.013 0.000 2.593 221 S HA 0.809 5.153 4.470 -0.210 0.000 0.297 221 S C -0.389 174.041 174.600 -0.282 0.000 1.112 221 S CA -0.627 57.450 58.200 -0.205 0.000 1.043 221 S CB 2.242 65.266 63.200 -0.292 0.000 1.054 221 S HN 1.140 nan 8.310 nan 0.000 0.516 222 L N 2.783 123.785 121.223 -0.367 0.000 2.381 222 L HA 0.604 4.818 4.340 -0.210 0.000 0.274 222 L C -2.098 174.643 176.870 -0.215 0.000 0.988 222 L CA -0.401 54.318 54.840 -0.201 0.000 0.824 222 L CB 0.760 42.737 42.059 -0.137 0.000 1.263 222 L HN 0.621 nan 8.230 nan 0.000 0.410 223 Y N 5.528 125.906 120.300 0.129 0.000 2.352 223 Y HA 0.687 5.112 4.550 -0.207 0.000 0.339 223 Y C -0.104 175.914 175.900 0.197 0.000 0.992 223 Y CA -0.617 57.580 58.100 0.161 0.000 1.100 223 Y CB 1.651 40.166 38.460 0.091 0.000 1.192 223 Y HN 0.410 nan 8.280 nan 0.000 0.458 224 I N 2.696 123.513 120.570 0.412 0.000 2.498 224 I HA 0.597 4.641 4.170 -0.210 0.000 0.290 224 I C -0.609 175.734 176.117 0.376 0.000 1.032 224 I CA -1.144 60.363 61.300 0.345 0.000 1.073 224 I CB 1.967 40.146 38.000 0.299 0.000 1.251 224 I HN 0.699 nan 8.210 nan 0.000 0.426 225 A N 5.212 128.203 122.820 0.285 0.000 2.260 225 A HA 0.339 4.533 4.320 -0.210 0.000 0.312 225 A C -0.116 177.630 177.584 0.270 0.000 1.321 225 A CA -0.382 51.814 52.037 0.264 0.000 0.928 225 A CB 0.267 19.382 19.000 0.191 0.000 1.158 225 A HN 0.775 nan 8.150 nan 0.000 0.542 226 E N 2.936 123.339 120.200 0.339 0.000 1.963 226 E HA 0.117 4.340 4.350 -0.210 0.000 0.274 226 E C 0.495 177.229 176.600 0.223 0.000 1.061 226 E CA -0.156 56.424 56.400 0.301 0.000 0.847 226 E CB 0.247 30.213 29.700 0.442 0.000 1.083 226 E HN 0.807 nan 8.360 nan 0.000 0.402 227 E N 2.622 122.933 120.200 0.185 0.000 2.240 227 E HA -0.297 3.927 4.350 -0.210 0.000 0.236 227 E C 0.496 177.164 176.600 0.114 0.000 1.085 227 E CA 2.083 58.570 56.400 0.145 0.000 0.979 227 E CB 0.048 29.836 29.700 0.146 0.000 0.845 227 E HN 0.543 nan 8.360 nan 0.000 0.483 228 D N -1.136 119.330 120.400 0.109 0.000 2.349 228 D HA 0.041 4.554 4.640 -0.210 0.000 0.214 228 D C 1.211 177.560 176.300 0.082 0.000 1.063 228 D CA 0.279 54.327 54.000 0.081 0.000 0.847 228 D CB 0.337 41.178 40.800 0.068 0.000 0.933 228 D HN 0.166 nan 8.370 nan 0.000 0.513 229 E N 0.002 120.272 120.200 0.117 0.000 2.329 229 E HA 0.500 4.724 4.350 -0.210 0.000 0.189 229 E C 0.566 177.200 176.600 0.057 0.000 0.997 229 E CA 0.237 56.707 56.400 0.116 0.000 1.062 229 E CB 0.618 30.448 29.700 0.216 0.000 1.260 229 E HN 0.056 nan 8.360 nan 0.000 0.490 230 A N 0.290 123.161 122.820 0.084 0.000 2.467 230 A HA 0.606 4.800 4.320 -0.210 0.000 0.301 230 A C -1.555 176.008 177.584 -0.036 0.000 1.126 230 A CA -0.673 51.311 52.037 -0.088 0.000 0.632 230 A CB 0.380 19.158 19.000 -0.371 0.000 1.331 230 A HN 0.103 nan 8.150 nan 0.000 0.482 231 I N 0.322 120.791 120.570 -0.168 0.000 2.377 231 I HA 0.442 4.486 4.170 -0.210 0.000 0.293 231 I C -1.071 174.938 176.117 -0.181 0.000 0.987 231 I CA -0.162 61.119 61.300 -0.031 0.000 1.185 231 I CB 1.343 39.293 38.000 -0.083 0.000 1.341 231 I HN 0.667 nan 8.210 nan 0.000 0.455 232 W N 5.237 126.558 121.300 0.035 0.000 2.647 232 W HA 0.571 5.139 4.660 -0.153 0.000 0.353 232 W C -0.163 176.291 176.519 -0.108 0.000 1.080 232 W CA -0.688 56.601 57.345 -0.093 0.000 1.208 232 W CB 1.100 30.499 29.460 -0.101 0.000 1.396 232 W HN 0.198 nan 8.180 nan 0.000 0.573 233 K N 1.931 122.267 120.400 -0.106 0.000 2.426 233 K HA 0.592 4.786 4.320 -0.210 0.000 0.254 233 K C -1.611 174.714 176.600 -0.458 0.000 0.936 233 K CA -0.415 55.718 56.287 -0.256 0.000 0.801 233 K CB 0.920 33.283 32.500 -0.229 0.000 1.139 233 K HN 0.390 nan 8.250 nan 0.000 0.424 234 F N 0.067 119.881 119.950 -0.228 0.000 2.679 234 F HA 0.392 4.854 4.527 -0.109 0.000 0.341 234 F C 0.487 176.145 175.800 -0.236 0.000 1.095 234 F CA -0.849 57.030 58.000 -0.203 0.000 1.004 234 F CB 1.874 40.756 39.000 -0.197 0.000 1.388 234 F HN 0.320 nan 8.300 nan 0.000 0.505 235 S N -0.145 115.590 115.700 0.057 0.000 2.554 235 S HA 0.593 4.937 4.470 -0.210 0.000 0.278 235 S C 0.526 175.057 174.600 -0.116 0.000 1.242 235 S CA -0.067 58.103 58.200 -0.051 0.000 1.051 235 S CB 1.259 64.444 63.200 -0.026 0.000 0.986 235 S HN 0.724 nan 8.310 nan 0.000 0.502 236 A N 3.655 126.318 122.820 -0.262 0.000 2.178 236 A HA 0.243 4.437 4.320 -0.210 0.000 0.211 236 A C 0.743 178.065 177.584 -0.437 0.000 1.157 236 A CA 0.197 51.917 52.037 -0.528 0.000 0.780 236 A CB -0.136 18.143 19.000 -1.201 0.000 0.828 236 A HN 0.761 nan 8.150 nan 0.000 0.476 237 E N 0.700 120.778 120.200 -0.204 0.000 2.373 237 E HA 0.092 4.316 4.350 -0.210 0.000 0.267 237 E C -1.549 174.967 176.600 -0.141 0.000 1.032 237 E CA -1.956 54.367 56.400 -0.128 0.000 0.889 237 E CB 0.553 30.244 29.700 -0.014 0.000 0.984 237 E HN 0.196 nan 8.360 nan 0.000 0.425 238 P HA -0.177 nan 4.420 nan 0.000 0.219 238 P C 0.133 177.437 177.300 0.006 0.000 1.146 238 P CA 1.270 64.329 63.100 -0.069 0.000 0.808 238 P CB 0.175 31.872 31.700 -0.004 0.000 0.779 239 D N -1.140 119.267 120.400 0.011 0.000 2.434 239 D HA 0.151 4.665 4.640 -0.210 0.000 0.232 239 D C 1.743 178.053 176.300 0.017 0.000 1.166 239 D CA -0.177 53.838 54.000 0.024 0.000 0.830 239 D CB -0.947 39.871 40.800 0.031 0.000 0.960 239 D HN 0.088 nan 8.370 nan 0.000 0.497 240 G N -0.447 108.360 108.800 0.012 0.000 2.539 240 G HA2 0.426 4.260 3.960 -0.210 0.000 0.215 240 G HA3 0.426 4.260 3.960 -0.210 0.000 0.215 240 G C 0.934 175.843 174.900 0.015 0.000 1.141 240 G CA 0.026 45.131 45.100 0.009 0.000 0.806 240 G HN 0.755 nan 8.290 nan 0.000 0.533 241 G N -0.669 108.150 108.800 0.032 0.000 2.631 241 G HA2 0.116 3.949 3.960 -0.210 0.000 0.504 241 G HA3 0.116 3.949 3.960 -0.210 0.000 0.504 241 G C 0.524 175.384 174.900 -0.067 0.000 1.306 241 G CA 0.405 45.507 45.100 0.003 0.000 0.897 241 G HN 1.185 nan 8.290 nan 0.000 0.520 242 S N -1.261 114.312 115.700 -0.212 0.000 2.574 242 S HA 0.264 4.608 4.470 -0.210 0.000 0.242 242 S C 0.431 174.834 174.600 -0.328 0.000 0.982 242 S CA 0.400 58.219 58.200 -0.634 0.000 0.977 242 S CB -0.535 62.264 63.200 -0.668 0.000 0.814 242 S HN 1.276 nan 8.310 nan 0.000 0.464 243 N N 1.038 119.652 118.700 -0.143 0.000 2.521 243 N HA 0.537 5.151 4.740 -0.210 0.000 0.236 243 N C 0.042 175.411 175.510 -0.236 0.000 1.067 243 N CA -0.577 52.389 53.050 -0.140 0.000 0.939 243 N CB 0.926 39.355 38.487 -0.097 0.000 1.201 243 N HN 0.258 nan 8.380 nan 0.000 0.511 244 G N 0.516 109.048 108.800 -0.447 0.000 2.452 244 G HA2 0.536 4.369 3.960 -0.210 0.000 0.324 244 G HA3 0.536 4.369 3.960 -0.210 0.000 0.324 244 G C -0.490 174.287 174.900 -0.205 0.000 1.214 244 G CA -0.784 43.803 45.100 -0.854 0.000 0.947 244 G HN 0.507 nan 8.290 nan 0.000 0.478 245 T N -0.891 113.531 114.554 -0.220 0.000 2.824 245 T HA 0.531 4.754 4.350 -0.210 0.000 0.280 245 T C 0.026 174.570 174.700 -0.261 0.000 0.995 245 T CA -0.603 61.407 62.100 -0.150 0.000 1.009 245 T CB 1.440 70.216 68.868 -0.153 0.000 0.955 245 T HN 0.366 nan 8.240 nan 0.000 0.452 246 V N 5.572 125.205 119.914 -0.469 0.000 2.572 246 V HA 0.096 4.089 4.120 -0.210 0.000 0.291 246 V C 1.197 177.071 176.094 -0.368 0.000 1.039 246 V CA -0.414 61.478 62.300 -0.681 0.000 1.055 246 V CB 0.302 31.642 31.823 -0.806 0.000 0.969 246 V HN 0.846 nan 8.190 nan 0.000 0.482 247 I N 1.846 122.219 120.570 -0.329 0.000 2.731 247 I HA 0.225 4.269 4.170 -0.210 0.000 0.260 247 I C 0.702 176.698 176.117 -0.201 0.000 1.138 247 I CA 1.189 62.354 61.300 -0.225 0.000 1.461 247 I CB -0.164 37.693 38.000 -0.238 0.000 1.128 247 I HN 0.708 nan 8.210 nan 0.000 0.438 248 D N -0.221 120.041 120.400 -0.230 0.000 2.722 248 D HA 0.252 4.766 4.640 -0.210 0.000 0.231 248 D C -0.751 175.465 176.300 -0.141 0.000 1.218 248 D CA -0.460 53.477 54.000 -0.105 0.000 0.753 248 D CB 2.040 42.891 40.800 0.084 0.000 1.471 248 D HN -0.120 nan 8.370 nan 0.000 0.455 249 R N 0.299 120.732 120.500 -0.112 0.000 2.643 249 R HA 0.751 4.965 4.340 -0.210 0.000 0.272 249 R C -0.056 176.212 176.300 -0.054 0.000 0.995 249 R CA -0.802 55.234 56.100 -0.107 0.000 1.032 249 R CB 1.381 31.611 30.300 -0.117 0.000 1.126 249 R HN 0.328 nan 8.270 nan 0.000 0.505 250 A N 2.095 124.896 122.820 -0.031 0.000 3.118 250 A HA 0.037 4.231 4.320 -0.210 0.000 0.256 250 A C 0.108 177.676 177.584 -0.026 0.000 1.667 250 A CA -0.334 51.698 52.037 -0.008 0.000 1.338 250 A CB -0.613 18.397 19.000 0.018 0.000 1.127 250 A HN 0.747 nan 8.150 nan 0.000 0.634 251 D N -0.724 119.643 120.400 -0.056 0.000 2.339 251 D HA 0.205 4.719 4.640 -0.210 0.000 0.217 251 D C 1.183 177.443 176.300 -0.066 0.000 1.050 251 D CA 0.706 54.665 54.000 -0.068 0.000 0.856 251 D CB -0.155 40.585 40.800 -0.101 0.000 0.922 251 D HN 0.773 nan 8.370 nan 0.000 0.518 252 G N 0.503 109.270 108.800 -0.054 0.000 2.195 252 G HA2 -0.348 3.485 3.960 -0.210 0.000 0.246 252 G HA3 -0.348 3.485 3.960 -0.210 0.000 0.246 252 G C 1.377 176.243 174.900 -0.056 0.000 0.984 252 G CA 0.236 45.309 45.100 -0.045 0.000 0.633 252 G HN 0.287 nan 8.290 nan 0.000 0.525 253 R N -0.408 120.023 120.500 -0.114 0.000 2.051 253 R HA 0.108 4.322 4.340 -0.210 0.000 0.225 253 R C 2.012 178.266 176.300 -0.076 0.000 1.155 253 R CA 2.006 57.998 56.100 -0.181 0.000 0.945 253 R CB -0.626 29.421 30.300 -0.423 0.000 0.840 253 R HN 0.715 nan 8.270 nan 0.000 0.432 254 H N -1.517 117.484 119.070 -0.114 0.000 2.594 254 H HA 0.319 4.748 4.556 -0.211 0.000 0.274 254 H C 0.072 175.404 175.328 0.007 0.000 0.982 254 H CA -0.304 55.679 56.048 -0.108 0.000 1.228 254 H CB 0.878 30.525 29.762 -0.190 0.000 1.447 254 H HN -0.102 nan 8.280 nan 0.000 0.485 255 L N 1.160 122.455 121.223 0.120 0.000 2.362 255 L HA 0.435 4.649 4.340 -0.210 0.000 0.271 255 L C -0.674 176.209 176.870 0.021 0.000 1.002 255 L CA -0.642 54.247 54.840 0.083 0.000 0.818 255 L CB 2.481 44.607 42.059 0.112 0.000 1.298 255 L HN -0.057 nan 8.230 nan 0.000 0.420 256 T N 2.233 116.789 114.554 0.003 0.000 2.809 256 T HA 0.387 4.611 4.350 -0.210 0.000 0.284 256 T C -2.629 172.069 174.700 -0.004 0.000 0.992 256 T CA -1.396 60.697 62.100 -0.011 0.000 0.957 256 T CB 1.810 70.660 68.868 -0.030 0.000 0.942 256 T HN 0.230 nan 8.240 nan 0.000 0.439 257 P HA 0.124 nan 4.420 nan 0.000 0.265 257 P C -0.506 176.803 177.300 0.016 0.000 1.187 257 P CA -0.184 62.929 63.100 0.022 0.000 0.766 257 P CB 0.427 32.143 31.700 0.026 0.000 0.820 258 D N 1.820 122.236 120.400 0.027 0.000 2.313 258 D HA 0.210 4.723 4.640 -0.210 0.000 0.247 258 D C 0.201 176.531 176.300 0.050 0.000 1.094 258 D CA 0.069 54.099 54.000 0.051 0.000 0.925 258 D CB 0.365 41.206 40.800 0.069 0.000 1.188 258 D HN 0.137 nan 8.370 nan 0.000 0.430 259 I N 2.337 122.952 120.570 0.076 0.000 2.304 259 I HA 0.145 4.189 4.170 -0.210 0.000 0.291 259 I C 1.023 177.198 176.117 0.096 0.000 1.018 259 I CA -0.338 61.012 61.300 0.083 0.000 1.260 259 I CB 0.645 38.709 38.000 0.107 0.000 1.390 259 I HN 0.232 nan 8.210 nan 0.000 0.475 260 E N 4.363 124.613 120.200 0.083 0.000 3.497 260 E HA 0.321 4.545 4.350 -0.210 0.000 0.384 260 E C 0.805 177.467 176.600 0.105 0.000 0.451 260 E CA -0.318 56.134 56.400 0.086 0.000 2.217 260 E CB -0.421 29.319 29.700 0.068 0.000 2.185 260 E HN 0.605 nan 8.360 nan 0.000 0.461 261 G N 0.894 109.762 108.800 0.112 0.000 2.568 261 G HA2 0.248 4.082 3.960 -0.210 0.000 0.231 261 G HA3 0.248 4.082 3.960 -0.210 0.000 0.231 261 G C -0.635 174.369 174.900 0.174 0.000 1.261 261 G CA 0.089 45.273 45.100 0.140 0.000 0.855 261 G HN 0.007 nan 8.290 nan 0.000 0.576 262 L N 0.103 121.431 121.223 0.174 0.000 2.409 262 L HA 0.801 5.014 4.340 -0.210 0.000 0.262 262 L C 0.152 177.135 176.870 0.189 0.000 0.992 262 L CA -0.407 54.543 54.840 0.184 0.000 0.817 262 L CB 2.622 44.783 42.059 0.171 0.000 1.350 262 L HN 0.784 nan 8.230 nan 0.000 0.411 263 T N 2.924 117.595 114.554 0.195 0.000 2.885 263 T HA 0.691 4.915 4.350 -0.210 0.000 0.322 263 T C -1.658 173.136 174.700 0.157 0.000 1.387 263 T CA -0.332 61.886 62.100 0.197 0.000 1.041 263 T CB 0.900 69.906 68.868 0.229 0.000 1.287 263 T HN 0.352 nan 8.240 nan 0.000 0.491 264 I N 3.757 124.398 120.570 0.119 0.000 2.389 264 I HA 0.398 4.442 4.170 -0.210 0.000 0.288 264 I C -1.056 175.034 176.117 -0.045 0.000 0.999 264 I CA -0.996 60.282 61.300 -0.037 0.000 1.129 264 I CB 1.543 39.401 38.000 -0.236 0.000 1.288 264 I HN 0.639 nan 8.210 nan 0.000 0.444 265 Y N 7.272 127.489 120.300 -0.138 0.000 2.326 265 Y HA 0.398 4.821 4.550 -0.211 0.000 0.337 265 Y C -1.225 174.570 175.900 -0.176 0.000 1.023 265 Y CA -0.447 57.581 58.100 -0.120 0.000 1.143 265 Y CB 0.583 38.931 38.460 -0.187 0.000 1.183 265 Y HN 0.349 nan 8.280 nan 0.000 0.485 266 Y N 5.473 125.452 120.300 -0.534 0.000 2.353 266 Y HA 0.633 5.056 4.550 -0.212 0.000 0.340 266 Y C 0.412 176.039 175.900 -0.455 0.000 0.972 266 Y CA -0.464 57.435 58.100 -0.335 0.000 1.157 266 Y CB 0.764 39.114 38.460 -0.183 0.000 1.157 266 Y HN 0.789 nan 8.280 nan 0.000 0.495 267 A N 2.251 125.055 122.820 -0.028 0.000 2.263 267 A HA 0.889 5.082 4.320 -0.210 0.000 0.318 267 A C -0.068 177.606 177.584 0.150 0.000 1.111 267 A CA -0.458 51.675 52.037 0.159 0.000 0.901 267 A CB 0.258 19.436 19.000 0.297 0.000 1.280 267 A HN 0.796 nan 8.150 nan 0.000 0.503 268 A N -0.364 122.571 122.820 0.192 0.000 2.366 268 A HA 0.470 4.664 4.320 -0.210 0.000 0.249 268 A C 0.032 177.687 177.584 0.118 0.000 1.084 268 A CA 0.383 52.503 52.037 0.138 0.000 0.794 268 A CB -0.257 18.828 19.000 0.141 0.000 1.034 268 A HN 1.039 nan 8.150 nan 0.000 0.491 269 D N -0.061 120.391 120.400 0.086 0.000 2.689 269 D HA -0.198 4.316 4.640 -0.210 0.000 0.237 269 D C 0.988 177.343 176.300 0.091 0.000 1.148 269 D CA 1.990 56.033 54.000 0.073 0.000 0.656 269 D CB -1.548 39.297 40.800 0.075 0.000 1.050 269 D HN 1.912 nan 8.370 nan 0.000 0.426 270 G N -0.715 108.146 108.800 0.101 0.000 2.189 270 G HA2 -0.397 3.437 3.960 -0.210 0.000 0.267 270 G HA3 -0.397 3.437 3.960 -0.210 0.000 0.267 270 G C 0.517 175.561 174.900 0.239 0.000 0.975 270 G CA 1.224 46.442 45.100 0.196 0.000 0.644 270 G HN 0.496 nan 8.290 nan 0.000 0.537 271 K N -0.244 120.224 120.400 0.113 0.000 2.148 271 K HA 0.759 4.953 4.320 -0.210 0.000 0.239 271 K C 0.858 177.409 176.600 -0.082 0.000 1.018 271 K CA 0.640 56.923 56.287 -0.007 0.000 0.923 271 K CB 1.353 33.831 32.500 -0.037 0.000 1.117 271 K HN 1.110 nan 8.250 nan 0.000 0.477 272 G N -0.779 107.823 108.800 -0.330 0.000 2.352 272 G HA2 0.197 4.030 3.960 -0.210 0.000 0.283 272 G HA3 0.197 4.030 3.960 -0.210 0.000 0.283 272 G C -2.139 172.340 174.900 -0.702 0.000 1.308 272 G CA -0.880 43.996 45.100 -0.375 0.000 0.892 272 G HN 0.325 nan 8.290 nan 0.000 0.504 273 Y N -1.369 118.981 120.300 0.084 0.000 2.581 273 Y HA 0.740 5.163 4.550 -0.211 0.000 0.345 273 Y C -0.259 175.648 175.900 0.012 0.000 1.036 273 Y CA -0.959 57.162 58.100 0.035 0.000 1.042 273 Y CB 2.322 40.824 38.460 0.069 0.000 1.289 273 Y HN 0.607 nan 8.280 nan 0.000 0.471 274 L N 3.467 124.799 121.223 0.181 0.000 2.294 274 L HA 0.542 4.756 4.340 -0.210 0.000 0.283 274 L C -1.750 175.262 176.870 0.237 0.000 1.015 274 L CA -0.446 54.426 54.840 0.053 0.000 0.831 274 L CB 0.393 42.345 42.059 -0.178 0.000 1.217 274 L HN 0.453 nan 8.230 nan 0.000 0.420 275 L N 5.011 126.389 121.223 0.259 0.000 2.289 275 L HA 0.762 4.976 4.340 -0.210 0.000 0.285 275 L C 0.155 177.218 176.870 0.321 0.000 1.049 275 L CA -0.342 54.702 54.840 0.341 0.000 0.804 275 L CB 1.121 43.459 42.059 0.464 0.000 1.195 275 L HN 0.822 nan 8.230 nan 0.000 0.428 276 A N 2.313 125.331 122.820 0.330 0.000 2.371 276 A HA 0.525 4.718 4.320 -0.210 0.000 0.311 276 A C -0.237 177.490 177.584 0.239 0.000 1.068 276 A CA -0.460 51.742 52.037 0.275 0.000 0.744 276 A CB 1.627 20.795 19.000 0.280 0.000 1.239 276 A HN 0.597 nan 8.150 nan 0.000 0.435 277 S N 1.479 117.294 115.700 0.191 0.000 2.411 277 S HA 0.293 4.637 4.470 -0.210 0.000 0.304 277 S C 0.416 174.991 174.600 -0.041 0.000 1.098 277 S CA -0.033 58.203 58.200 0.059 0.000 1.068 277 S CB -0.049 63.219 63.200 0.114 0.000 1.032 277 S HN 1.037 nan 8.310 nan 0.000 0.511 278 S N 4.674 120.286 115.700 -0.147 0.000 3.869 278 S HA 0.131 4.475 4.470 -0.210 0.000 0.241 278 S C 1.264 175.766 174.600 -0.165 0.000 1.363 278 S CA -0.452 57.685 58.200 -0.106 0.000 0.894 278 S CB -0.075 63.067 63.200 -0.097 0.000 1.519 278 S HN 0.903 nan 8.310 nan 0.000 0.470 279 Q N 2.928 122.662 119.800 -0.109 0.000 2.297 279 Q HA -0.101 4.113 4.340 -0.210 0.000 0.208 279 Q C 1.872 177.826 176.000 -0.078 0.000 0.981 279 Q CA 1.513 57.255 55.803 -0.101 0.000 0.876 279 Q CB -0.518 28.197 28.738 -0.038 0.000 0.921 279 Q HN 0.885 nan 8.270 nan 0.000 0.446 280 G N 1.385 110.151 108.800 -0.057 0.000 2.450 280 G HA2 -0.254 3.580 3.960 -0.210 0.000 0.220 280 G HA3 -0.254 3.580 3.960 -0.210 0.000 0.220 280 G C 0.899 175.763 174.900 -0.060 0.000 1.130 280 G CA 1.079 46.153 45.100 -0.043 0.000 0.760 280 G HN 0.574 nan 8.290 nan 0.000 0.557 281 N N -1.468 117.178 118.700 -0.089 0.000 2.433 281 N HA 0.100 4.713 4.740 -0.210 0.000 0.270 281 N C 0.257 175.683 175.510 -0.140 0.000 1.354 281 N CA 0.136 53.127 53.050 -0.099 0.000 0.889 281 N CB 0.109 38.540 38.487 -0.093 0.000 1.285 281 N HN -0.056 nan 8.380 nan 0.000 0.503 282 S N -0.844 114.757 115.700 -0.165 0.000 3.486 282 S HA -0.199 4.145 4.470 -0.210 0.000 0.371 282 S C -0.030 174.366 174.600 -0.340 0.000 1.001 282 S CA 1.107 59.175 58.200 -0.221 0.000 1.164 282 S CB -1.686 61.443 63.200 -0.118 0.000 0.911 282 S HN 0.766 nan 8.310 nan 0.000 0.472 283 S N -0.515 114.913 115.700 -0.453 0.000 2.715 283 S HA 0.865 5.209 4.470 -0.210 0.000 0.307 283 S C -1.431 172.642 174.600 -0.879 0.000 1.119 283 S CA -0.654 57.233 58.200 -0.522 0.000 0.937 283 S CB 0.959 63.994 63.200 -0.275 0.000 1.150 283 S HN 0.296 nan 8.310 nan 0.000 0.521 284 Y N 0.552 120.555 120.300 -0.494 0.000 2.354 284 Y HA 0.636 5.059 4.550 -0.211 0.000 0.330 284 Y C 0.283 175.963 175.900 -0.366 0.000 1.011 284 Y CA -0.802 56.998 58.100 -0.500 0.000 1.099 284 Y CB 1.507 39.371 38.460 -0.992 0.000 1.179 284 Y HN 0.789 nan 8.280 nan 0.000 0.442 285 A N 4.315 127.143 122.820 0.014 0.000 2.316 285 A HA 0.825 5.019 4.320 -0.210 0.000 0.284 285 A C -0.596 177.002 177.584 0.024 0.000 1.115 285 A CA -0.493 51.563 52.037 0.032 0.000 0.812 285 A CB 0.341 19.438 19.000 0.161 0.000 1.064 285 A HN 0.757 nan 8.150 nan 0.000 0.489 286 I N 1.546 121.991 120.570 -0.209 0.000 2.436 286 I HA 0.441 4.485 4.170 -0.210 0.000 0.289 286 I C -1.223 174.660 176.117 -0.390 0.000 1.010 286 I CA -0.294 60.920 61.300 -0.144 0.000 1.098 286 I CB 1.441 39.357 38.000 -0.141 0.000 1.266 286 I HN 0.667 nan 8.210 nan 0.000 0.434 287 Y N 3.072 123.407 120.300 0.059 0.000 2.633 287 Y HA 0.430 4.857 4.550 -0.205 0.000 0.339 287 Y C 0.231 176.181 175.900 0.084 0.000 1.045 287 Y CA -0.993 57.135 58.100 0.047 0.000 1.098 287 Y CB 1.205 39.684 38.460 0.030 0.000 1.296 287 Y HN 0.450 nan 8.280 nan 0.000 0.494 288 E N 0.649 120.964 120.200 0.192 0.000 2.374 288 E HA 0.206 4.430 4.350 -0.210 0.000 0.260 288 E C 0.608 177.192 176.600 -0.026 0.000 1.101 288 E CA -0.578 55.850 56.400 0.048 0.000 0.907 288 E CB 1.170 30.867 29.700 -0.004 0.000 1.014 288 E HN 0.496 nan 8.360 nan 0.000 0.427 289 R N 0.778 121.199 120.500 -0.133 0.000 2.057 289 R HA -0.062 4.152 4.340 -0.210 0.000 0.224 289 R C 0.231 176.424 176.300 -0.179 0.000 1.136 289 R CA 1.019 57.030 56.100 -0.149 0.000 0.968 289 R CB 0.119 30.323 30.300 -0.160 0.000 0.863 289 R HN 0.537 nan 8.270 nan 0.000 0.433 290 Q N -0.776 118.910 119.800 -0.189 0.000 2.443 290 Q HA 0.352 4.566 4.340 -0.210 0.000 0.232 290 Q C 0.914 176.819 176.000 -0.157 0.000 1.026 290 Q CA 0.518 56.178 55.803 -0.239 0.000 0.924 290 Q CB 0.127 28.796 28.738 -0.115 0.000 1.256 290 Q HN 0.415 nan 8.270 nan 0.000 0.519 291 G N 0.962 109.663 108.800 -0.165 0.000 2.651 291 G HA2 -0.353 3.480 3.960 -0.210 0.000 0.315 291 G HA3 -0.353 3.480 3.960 -0.210 0.000 0.315 291 G C 0.297 175.163 174.900 -0.057 0.000 1.258 291 G CA 0.404 45.452 45.100 -0.087 0.000 1.002 291 G HN 0.579 nan 8.290 nan 0.000 0.551 292 Q N 2.027 121.814 119.800 -0.023 0.000 2.415 292 Q HA 0.112 4.326 4.340 -0.210 0.000 0.206 292 Q C 0.891 176.908 176.000 0.028 0.000 0.946 292 Q CA 0.570 56.371 55.803 -0.003 0.000 0.951 292 Q CB -0.425 28.315 28.738 0.003 0.000 1.026 292 Q HN 0.696 nan 8.270 nan 0.000 0.510 293 N N 1.656 120.375 118.700 0.033 0.000 2.696 293 N HA -0.146 4.468 4.740 -0.210 0.000 0.256 293 N C -0.677 174.948 175.510 0.192 0.000 1.031 293 N CA 0.716 53.815 53.050 0.081 0.000 0.730 293 N CB -0.474 38.041 38.487 0.046 0.000 0.894 293 N HN 0.201 nan 8.380 nan 0.000 0.544 294 K N 0.724 121.219 120.400 0.158 0.000 2.355 294 K HA 0.037 4.231 4.320 -0.210 0.000 0.270 294 K C 0.516 177.257 176.600 0.235 0.000 1.003 294 K CA -0.283 56.123 56.287 0.199 0.000 0.957 294 K CB 0.513 33.078 32.500 0.108 0.000 0.939 294 K HN 0.269 nan 8.250 nan 0.000 0.482 295 Y N 1.671 122.013 120.300 0.069 0.000 2.511 295 Y HA -0.047 4.376 4.550 -0.212 0.000 0.332 295 Y C 0.783 176.553 175.900 -0.216 0.000 1.177 295 Y CA 0.271 58.208 58.100 -0.271 0.000 1.422 295 Y CB 0.494 38.694 38.460 -0.432 0.000 1.271 295 Y HN 0.290 nan 8.280 nan 0.000 0.550 296 V N 4.704 124.109 119.914 -0.849 0.000 2.721 296 V HA 0.500 4.493 4.120 -0.210 0.000 0.236 296 V C 0.575 176.110 176.094 -0.930 0.000 1.116 296 V CA 0.700 62.619 62.300 -0.634 0.000 1.148 296 V CB -0.325 31.310 31.823 -0.313 0.000 0.886 296 V HN 0.941 nan 8.190 nan 0.000 0.490 297 A N 0.462 122.664 122.820 -1.030 0.000 2.511 297 A HA 0.673 4.867 4.320 -0.210 0.000 0.293 297 A C -2.216 175.167 177.584 -0.335 0.000 1.098 297 A CA 0.038 51.744 52.037 -0.551 0.000 0.643 297 A CB 1.373 20.469 19.000 0.161 0.000 1.302 297 A HN 0.537 nan 8.150 nan 0.000 0.446 298 D N -1.563 118.806 120.400 -0.052 0.000 2.661 298 D HA 0.765 5.278 4.640 -0.210 0.000 0.228 298 D C -0.673 175.484 176.300 -0.238 0.000 1.183 298 D CA -0.409 53.559 54.000 -0.053 0.000 0.844 298 D CB 1.449 42.313 40.800 0.107 0.000 1.555 298 D HN 1.213 nan 8.370 nan 0.000 0.453 299 F N -1.874 117.804 119.950 -0.453 0.000 2.715 299 F HA 0.658 5.060 4.527 -0.210 0.000 0.318 299 F C -1.530 174.176 175.800 -0.158 0.000 1.141 299 F CA -0.954 56.679 58.000 -0.612 0.000 0.950 299 F CB 1.474 39.659 39.000 -1.359 0.000 1.374 299 F HN 0.360 nan 8.300 nan 0.000 0.477 300 Q N 1.078 120.906 119.800 0.047 0.000 2.423 300 Q HA 0.615 4.829 4.340 -0.210 0.000 0.278 300 Q C -1.434 174.727 176.000 0.268 0.000 1.097 300 Q CA -1.016 54.858 55.803 0.119 0.000 0.809 300 Q CB 3.410 32.161 28.738 0.022 0.000 1.391 300 Q HN 0.687 nan 8.270 nan 0.000 0.428 301 I N 2.421 123.165 120.570 0.290 0.000 2.307 301 I HA 0.190 4.234 4.170 -0.210 0.000 0.287 301 I C 0.426 176.635 176.117 0.152 0.000 1.054 301 I CA -0.262 61.182 61.300 0.240 0.000 1.218 301 I CB 0.816 38.975 38.000 0.264 0.000 1.398 301 I HN 0.627 nan 8.210 nan 0.000 0.475 302 T N 0.489 115.110 114.554 0.112 0.000 2.897 302 T HA 0.322 4.546 4.350 -0.210 0.000 0.278 302 T C -0.122 174.616 174.700 0.063 0.000 0.981 302 T CA -0.933 61.211 62.100 0.073 0.000 0.973 302 T CB 1.111 70.011 68.868 0.053 0.000 1.092 302 T HN 0.282 nan 8.240 nan 0.000 0.543 303 D N 0.408 120.835 120.400 0.045 0.000 2.450 303 D HA 0.487 5.001 4.640 -0.210 0.000 0.247 303 D C 0.638 176.959 176.300 0.036 0.000 1.162 303 D CA 0.882 54.904 54.000 0.037 0.000 0.879 303 D CB 0.373 41.189 40.800 0.027 0.000 1.163 303 D HN 0.863 nan 8.370 nan 0.000 0.472 304 G N 1.666 110.488 108.800 0.037 0.000 3.176 304 G HA2 0.431 4.265 3.960 -0.210 0.000 0.272 304 G HA3 0.431 4.265 3.960 -0.210 0.000 0.272 304 G C -1.779 173.139 174.900 0.030 0.000 1.349 304 G CA -0.766 44.355 45.100 0.034 0.000 0.953 304 G HN 0.294 nan 8.290 nan 0.000 0.559 305 P HA 0.002 nan 4.420 nan 0.000 0.220 305 P C 1.014 178.331 177.300 0.029 0.000 1.152 305 P CA 1.147 64.264 63.100 0.028 0.000 0.812 305 P CB 0.365 32.080 31.700 0.025 0.000 0.792 306 E N -0.934 119.286 120.200 0.033 0.000 2.364 306 E HA 0.114 4.337 4.350 -0.210 0.000 0.196 306 E C 0.126 176.744 176.600 0.030 0.000 0.990 306 E CA 0.524 56.945 56.400 0.036 0.000 0.886 306 E CB 0.075 29.802 29.700 0.046 0.000 0.866 306 E HN 0.019 nan 8.360 nan 0.000 0.493 307 T N 1.595 116.167 114.554 0.031 0.000 2.840 307 T HA 0.119 4.343 4.350 -0.210 0.000 0.317 307 T C -1.635 173.080 174.700 0.026 0.000 1.401 307 T CA -0.866 61.249 62.100 0.025 0.000 1.028 307 T CB 2.024 70.921 68.868 0.048 0.000 1.317 307 T HN 0.223 nan 8.240 nan 0.000 0.495 308 D N 0.746 121.155 120.400 0.015 0.000 2.398 308 D HA 0.408 4.922 4.640 -0.210 0.000 0.247 308 D C 0.902 177.227 176.300 0.042 0.000 1.227 308 D CA -0.344 53.669 54.000 0.021 0.000 0.980 308 D CB 0.469 41.273 40.800 0.006 0.000 1.106 308 D HN 0.612 nan 8.370 nan 0.000 0.493 309 G N -1.157 107.670 108.800 0.045 0.000 2.553 309 G HA2 0.469 4.303 3.960 -0.210 0.000 0.278 309 G HA3 0.469 4.303 3.960 -0.210 0.000 0.278 309 G C -0.296 174.648 174.900 0.073 0.000 1.349 309 G CA -0.113 45.028 45.100 0.068 0.000 1.037 309 G HN 0.767 nan 8.290 nan 0.000 0.508 310 T N -2.708 111.908 114.554 0.104 0.000 2.887 310 T HA 0.693 4.917 4.350 -0.210 0.000 0.288 310 T C -0.354 174.390 174.700 0.073 0.000 1.021 310 T CA -0.323 61.842 62.100 0.107 0.000 1.000 310 T CB 1.728 70.719 68.868 0.204 0.000 1.034 310 T HN 1.188 nan 8.240 nan 0.000 0.467 311 S N 0.487 116.208 115.700 0.034 0.000 2.540 311 S HA 0.566 4.910 4.470 -0.210 0.000 0.275 311 S C -1.088 173.502 174.600 -0.017 0.000 1.123 311 S CA -0.926 57.272 58.200 -0.003 0.000 0.907 311 S CB 1.253 64.448 63.200 -0.009 0.000 1.081 311 S HN 0.792 nan 8.310 nan 0.000 0.476 312 D N 0.481 120.856 120.400 -0.042 0.000 2.708 312 D HA -0.120 4.394 4.640 -0.210 0.000 0.236 312 D C -0.365 175.920 176.300 -0.025 0.000 1.146 312 D CA 1.389 55.367 54.000 -0.038 0.000 0.662 312 D CB -2.014 38.773 40.800 -0.022 0.000 1.059 312 D HN 0.709 nan 8.370 nan 0.000 0.428 313 T N 0.380 114.920 114.554 -0.023 0.000 2.902 313 T HA 0.019 4.243 4.350 -0.210 0.000 0.301 313 T C 1.171 175.892 174.700 0.035 0.000 1.012 313 T CA -0.051 62.070 62.100 0.034 0.000 1.151 313 T CB 1.685 70.652 68.868 0.164 0.000 0.946 313 T HN 0.074 nan 8.240 nan 0.000 0.542 314 D N 2.042 122.471 120.400 0.048 0.000 2.648 314 D HA 0.153 4.667 4.640 -0.210 0.000 0.261 314 D C 1.166 177.525 176.300 0.098 0.000 1.261 314 D CA 0.345 54.381 54.000 0.060 0.000 1.011 314 D CB 0.203 41.031 40.800 0.046 0.000 1.092 314 D HN 0.632 nan 8.370 nan 0.000 0.417 315 G N 0.698 109.571 108.800 0.122 0.000 2.420 315 G HA2 0.552 4.386 3.960 -0.210 0.000 0.284 315 G HA3 0.552 4.386 3.960 -0.210 0.000 0.284 315 G C -0.083 174.913 174.900 0.159 0.000 1.177 315 G CA -0.289 44.904 45.100 0.156 0.000 0.841 315 G HN 0.395 nan 8.290 nan 0.000 0.527 316 I N -1.473 119.168 120.570 0.118 0.000 2.894 316 I HA 0.830 4.874 4.170 -0.210 0.000 0.302 316 I C -1.948 174.171 176.117 0.003 0.000 1.188 316 I CA -1.158 60.137 61.300 -0.008 0.000 1.014 316 I CB 3.001 41.035 38.000 0.055 0.000 1.242 316 I HN 0.379 nan 8.210 nan 0.000 0.430 317 D N 2.450 122.784 120.400 -0.110 0.000 2.655 317 D HA 0.767 5.281 4.640 -0.210 0.000 0.229 317 D C -1.497 174.824 176.300 0.035 0.000 1.229 317 D CA -0.133 53.879 54.000 0.021 0.000 0.807 317 D CB 2.897 43.718 40.800 0.035 0.000 1.514 317 D HN 0.581 nan 8.370 nan 0.000 0.444 318 V N 0.884 120.899 119.914 0.168 0.000 3.130 318 V HA 0.768 4.762 4.120 -0.210 0.000 0.310 318 V C -1.205 174.998 176.094 0.180 0.000 1.158 318 V CA -0.953 61.486 62.300 0.232 0.000 1.029 318 V CB 2.094 34.102 31.823 0.309 0.000 1.057 318 V HN 0.511 nan 8.190 nan 0.000 0.436 319 L N 1.951 123.274 121.223 0.166 0.000 2.620 319 L HA 0.727 4.941 4.340 -0.210 0.000 0.261 319 L C 0.335 177.283 176.870 0.131 0.000 0.978 319 L CA 0.167 55.085 54.840 0.130 0.000 0.897 319 L CB 1.422 43.557 42.059 0.126 0.000 1.207 319 L HN 0.839 nan 8.230 nan 0.000 0.425 320 G N 3.510 112.306 108.800 -0.007 0.000 3.316 320 G HA2 0.368 4.202 3.960 -0.210 0.000 0.255 320 G HA3 0.368 4.202 3.960 -0.210 0.000 0.255 320 G C -0.837 174.179 174.900 0.194 0.000 0.880 320 G CA 0.130 45.236 45.100 0.009 0.000 1.956 320 G HN 0.378 nan 8.290 nan 0.000 0.634 321 F N 0.177 120.154 119.950 0.045 0.000 2.631 321 F HA 0.599 5.000 4.527 -0.209 0.000 0.308 321 F C 0.401 176.226 175.800 0.042 0.000 1.097 321 F CA -1.108 56.901 58.000 0.016 0.000 0.952 321 F CB 1.652 40.620 39.000 -0.055 0.000 1.307 321 F HN 0.234 nan 8.300 nan 0.000 0.450 322 G N 4.183 112.666 108.800 -0.530 0.000 2.335 322 G HA2 0.377 4.211 3.960 -0.210 0.000 0.268 322 G HA3 0.377 4.211 3.960 -0.210 0.000 0.268 322 G C -0.517 174.333 174.900 -0.083 0.000 1.228 322 G CA -0.280 44.639 45.100 -0.302 0.000 0.968 322 G HN 0.424 nan 8.290 nan 0.000 0.459 323 L N 2.906 124.172 121.223 0.072 0.000 3.073 323 L HA 0.390 4.604 4.340 -0.210 0.000 0.242 323 L C 1.242 178.206 176.870 0.157 0.000 1.317 323 L CA 0.705 55.625 54.840 0.134 0.000 1.081 323 L CB -1.137 41.024 42.059 0.169 0.000 1.456 323 L HN 1.005 nan 8.230 nan 0.000 0.525 324 G N 1.125 109.956 108.800 0.052 0.000 2.592 324 G HA2 -0.136 3.697 3.960 -0.210 0.000 0.684 324 G HA3 -0.136 3.697 3.960 -0.210 0.000 0.684 324 G C -2.122 172.766 174.900 -0.021 0.000 1.291 324 G CA -0.292 44.824 45.100 0.026 0.000 0.891 324 G HN 0.083 nan 8.290 nan 0.000 0.544 325 P HA -0.029 nan 4.420 nan 0.000 0.222 325 P C 1.128 178.350 177.300 -0.129 0.000 1.147 325 P CA 1.886 64.938 63.100 -0.081 0.000 0.790 325 P CB 0.010 31.673 31.700 -0.063 0.000 0.780 326 E N -0.719 119.362 120.200 -0.199 0.000 2.158 326 E HA -0.093 4.131 4.350 -0.210 0.000 0.191 326 E C 0.081 176.284 176.600 -0.661 0.000 0.982 326 E CA 1.008 57.128 56.400 -0.466 0.000 0.823 326 E CB -0.746 28.565 29.700 -0.647 0.000 0.766 326 E HN 0.400 nan 8.360 nan 0.000 0.468 327 Y N 0.481 120.805 120.300 0.039 0.000 2.662 327 Y HA 0.285 4.709 4.550 -0.209 0.000 0.358 327 Y C -1.904 173.998 175.900 0.003 0.000 1.041 327 Y CA -2.605 55.539 58.100 0.073 0.000 1.184 327 Y CB 1.240 39.764 38.460 0.106 0.000 1.114 327 Y HN -0.013 nan 8.280 nan 0.000 0.650 328 P HA -0.110 nan 4.420 nan 0.000 0.223 328 P C 0.450 177.486 177.300 -0.439 0.000 1.151 328 P CA 1.379 64.307 63.100 -0.288 0.000 0.787 328 P CB 0.205 31.642 31.700 -0.437 0.000 0.788 329 F N -0.289 119.759 119.950 0.163 0.000 2.668 329 F HA 0.468 4.868 4.527 -0.211 0.000 0.301 329 F C 1.648 177.645 175.800 0.329 0.000 1.106 329 F CA 0.427 58.568 58.000 0.235 0.000 1.289 329 F CB 0.073 39.250 39.000 0.295 0.000 1.006 329 F HN 0.049 nan 8.300 nan 0.000 0.535 330 G N 1.394 110.416 108.800 0.371 0.000 2.615 330 G HA2 -0.082 3.752 3.960 -0.210 0.000 0.218 330 G HA3 -0.082 3.752 3.960 -0.210 0.000 0.218 330 G C -1.193 173.929 174.900 0.370 0.000 1.339 330 G CA -0.447 44.852 45.100 0.332 0.000 0.884 330 G HN 0.647 nan 8.290 nan 0.000 0.559 331 L N -3.534 117.862 121.223 0.289 0.000 2.653 331 L HA 0.862 5.076 4.340 -0.210 0.000 0.257 331 L C -1.366 175.709 176.870 0.341 0.000 0.969 331 L CA -1.235 53.772 54.840 0.277 0.000 0.869 331 L CB 2.033 44.053 42.059 -0.065 0.000 1.439 331 L HN 1.230 nan 8.230 nan 0.000 0.414 332 F N 2.645 122.744 119.950 0.249 0.000 2.427 332 F HA 0.766 5.166 4.527 -0.211 0.000 0.346 332 F C -0.923 174.963 175.800 0.143 0.000 1.120 332 F CA -0.453 57.692 58.000 0.242 0.000 1.033 332 F CB 1.727 40.928 39.000 0.335 0.000 1.126 332 F HN 0.310 nan 8.300 nan 0.000 0.462 333 V N 5.270 124.949 119.914 -0.392 0.000 2.581 333 V HA 0.897 4.890 4.120 -0.210 0.000 0.303 333 V C -0.416 175.399 176.094 -0.464 0.000 1.041 333 V CA -0.638 61.495 62.300 -0.278 0.000 0.907 333 V CB 1.229 32.965 31.823 -0.145 0.000 0.994 333 V HN 1.018 nan 8.190 nan 0.000 0.442 334 A N 3.035 125.765 122.820 -0.150 0.000 2.455 334 A HA 0.631 4.825 4.320 -0.210 0.000 0.300 334 A C -0.708 176.953 177.584 0.128 0.000 1.040 334 A CA -0.582 51.432 52.037 -0.038 0.000 0.697 334 A CB 1.817 20.799 19.000 -0.029 0.000 1.265 334 A HN 0.697 nan 8.150 nan 0.000 0.407 335 Q N 1.061 120.921 119.800 0.099 0.000 2.392 335 Q HA 0.164 4.378 4.340 -0.210 0.000 0.262 335 Q C -1.288 174.631 176.000 -0.134 0.000 1.003 335 Q CA 0.311 55.972 55.803 -0.236 0.000 0.888 335 Q CB 0.924 29.533 28.738 -0.216 0.000 1.260 335 Q HN 0.697 nan 8.270 nan 0.000 0.435 336 D N 1.654 121.915 120.400 -0.231 0.000 2.391 336 D HA 0.367 4.881 4.640 -0.210 0.000 0.245 336 D C 0.498 176.731 176.300 -0.112 0.000 1.069 336 D CA -0.263 53.678 54.000 -0.099 0.000 0.831 336 D CB 1.436 42.196 40.800 -0.066 0.000 1.204 336 D HN 0.664 nan 8.370 nan 0.000 0.503 337 G N 2.898 111.662 108.800 -0.060 0.000 2.403 337 G HA2 -0.091 3.743 3.960 -0.210 0.000 0.216 337 G HA3 -0.091 3.743 3.960 -0.210 0.000 0.216 337 G C 0.250 175.127 174.900 -0.038 0.000 1.154 337 G CA 0.327 45.397 45.100 -0.050 0.000 0.784 337 G HN 0.477 nan 8.290 nan 0.000 0.538 338 E N 0.547 120.731 120.200 -0.027 0.000 2.489 338 E HA 0.245 4.469 4.350 -0.210 0.000 0.232 338 E C -0.927 175.664 176.600 -0.016 0.000 0.990 338 E CA -0.536 55.853 56.400 -0.017 0.000 0.768 338 E CB 0.844 30.539 29.700 -0.009 0.000 1.270 338 E HN 0.212 nan 8.360 nan 0.000 0.423 339 N N 2.366 121.052 118.700 -0.023 0.000 2.458 339 N HA 0.206 4.820 4.740 -0.210 0.000 0.270 339 N C -1.149 174.354 175.510 -0.011 0.000 1.102 339 N CA -0.203 52.835 53.050 -0.021 0.000 0.967 339 N CB 0.430 38.900 38.487 -0.028 0.000 1.078 339 N HN 0.228 nan 8.380 nan 0.000 0.471 340 I N 2.923 123.486 120.570 -0.012 0.000 2.382 340 I HA 0.243 4.287 4.170 -0.210 0.000 0.285 340 I C -0.698 175.401 176.117 -0.031 0.000 1.007 340 I CA -0.529 60.765 61.300 -0.009 0.000 1.142 340 I CB 1.333 39.333 38.000 -0.001 0.000 1.289 340 I HN 0.421 nan 8.210 nan 0.000 0.453 341 D N 5.667 126.050 120.400 -0.030 0.000 2.303 341 D HA 0.331 4.845 4.640 -0.210 0.000 0.236 341 D C 0.208 176.492 176.300 -0.026 0.000 1.068 341 D CA 0.007 53.947 54.000 -0.100 0.000 0.830 341 D CB 0.658 41.423 40.800 -0.059 0.000 1.109 341 D HN 0.423 nan 8.370 nan 0.000 0.496 342 H N 1.944 121.029 119.070 0.024 0.000 2.741 342 H HA -0.216 4.214 4.556 -0.210 0.000 0.305 342 H C 1.356 176.695 175.328 0.018 0.000 1.169 342 H CA 1.123 57.184 56.048 0.021 0.000 1.144 342 H CB -1.213 28.561 29.762 0.021 0.000 1.397 342 H HN 0.862 nan 8.280 nan 0.000 0.409 343 G N -0.983 107.866 108.800 0.082 0.000 2.253 343 G HA2 -0.312 3.522 3.960 -0.210 0.000 0.251 343 G HA3 -0.312 3.522 3.960 -0.210 0.000 0.251 343 G C 0.337 175.267 174.900 0.050 0.000 0.998 343 G CA 0.607 45.742 45.100 0.059 0.000 0.621 343 G HN 0.486 nan 8.290 nan 0.000 0.524 344 Q N 0.299 120.137 119.800 0.064 0.000 2.221 344 Q HA 0.554 4.768 4.340 -0.210 0.000 0.242 344 Q C 0.013 176.034 176.000 0.034 0.000 0.940 344 Q CA -0.414 55.419 55.803 0.050 0.000 0.896 344 Q CB 1.146 29.923 28.738 0.065 0.000 1.226 344 Q HN 0.371 nan 8.270 nan 0.000 0.463 345 K N 0.555 120.972 120.400 0.027 0.000 2.297 345 K HA 0.481 4.674 4.320 -0.210 0.000 0.286 345 K C -0.676 175.937 176.600 0.021 0.000 1.053 345 K CA -0.071 56.227 56.287 0.018 0.000 0.940 345 K CB 0.888 33.397 32.500 0.014 0.000 1.019 345 K HN 0.642 nan 8.250 nan 0.000 0.475 346 A N 3.318 126.147 122.820 0.016 0.000 2.344 346 A HA 0.481 4.675 4.320 -0.210 0.000 0.307 346 A C -0.609 176.982 177.584 0.013 0.000 1.151 346 A CA -0.955 51.094 52.037 0.020 0.000 0.842 346 A CB 0.652 19.665 19.000 0.022 0.000 1.350 346 A HN 0.685 nan 8.150 nan 0.000 0.459 347 N N 0.844 119.556 118.700 0.020 0.000 2.415 347 N HA 0.150 4.764 4.740 -0.210 0.000 0.248 347 N C -0.058 175.450 175.510 -0.003 0.000 1.271 347 N CA 0.111 53.170 53.050 0.015 0.000 0.913 347 N CB 0.176 38.683 38.487 0.033 0.000 1.129 347 N HN 0.639 nan 8.380 nan 0.000 0.444 348 Q N 0.483 120.269 119.800 -0.023 0.000 2.479 348 Q HA 0.068 4.282 4.340 -0.210 0.000 0.267 348 Q C 0.192 176.132 176.000 -0.102 0.000 1.071 348 Q CA 0.545 56.299 55.803 -0.080 0.000 0.935 348 Q CB 0.428 29.100 28.738 -0.110 0.000 1.295 348 Q HN 0.805 nan 8.270 nan 0.000 0.476 349 N N -1.149 117.424 118.700 -0.211 0.000 3.449 349 N HA 0.501 5.115 4.740 -0.210 0.000 0.312 349 N C -1.531 173.707 175.510 -0.453 0.000 1.557 349 N CA -0.815 52.113 53.050 -0.203 0.000 0.864 349 N CB 0.873 39.344 38.487 -0.026 0.000 1.799 349 N HN 0.257 nan 8.380 nan 0.000 0.554 350 F N -0.282 119.606 119.950 -0.102 0.000 2.563 350 F HA 0.560 4.960 4.527 -0.212 0.000 0.316 350 F C -0.336 175.423 175.800 -0.068 0.000 1.076 350 F CA -0.701 57.244 58.000 -0.091 0.000 0.921 350 F CB 2.084 40.996 39.000 -0.146 0.000 1.209 350 F HN 0.293 nan 8.300 nan 0.000 0.462 351 K N 1.976 122.460 120.400 0.139 0.000 2.182 351 K HA 0.671 4.864 4.320 -0.210 0.000 0.262 351 K C -1.114 175.549 176.600 0.105 0.000 0.957 351 K CA -0.482 55.870 56.287 0.109 0.000 0.842 351 K CB 1.398 33.967 32.500 0.115 0.000 1.099 351 K HN 0.459 nan 8.250 nan 0.000 0.438 352 M N 2.345 122.007 119.600 0.104 0.000 2.149 352 M HA 0.365 4.719 4.480 -0.210 0.000 0.342 352 M C -1.092 175.317 176.300 0.182 0.000 1.068 352 M CA -0.579 54.775 55.300 0.091 0.000 0.991 352 M CB 1.738 34.346 32.600 0.013 0.000 1.596 352 M HN 0.112 nan 8.290 nan 0.000 0.439 353 V N 5.495 125.553 119.914 0.240 0.000 2.384 353 V HA 0.479 4.473 4.120 -0.210 0.000 0.287 353 V C -2.306 173.976 176.094 0.313 0.000 1.020 353 V CA -1.925 60.537 62.300 0.271 0.000 0.850 353 V CB 1.646 33.643 31.823 0.290 0.000 0.987 353 V HN 0.608 nan 8.190 nan 0.000 0.436 354 P HA -0.034 nan 4.420 nan 0.000 0.267 354 P C 0.671 178.156 177.300 0.309 0.000 1.209 354 P CA 0.071 63.409 63.100 0.397 0.000 0.763 354 P CB 0.487 32.383 31.700 0.327 0.000 0.816 355 W N 5.813 127.244 121.300 0.218 0.000 2.305 355 W HA -0.251 4.284 4.660 -0.210 0.000 0.308 355 W C 1.518 178.039 176.519 0.003 0.000 1.226 355 W CA 1.891 59.314 57.345 0.130 0.000 1.253 355 W CB -0.006 29.602 29.460 0.248 0.000 1.146 355 W HN 0.479 nan 8.180 nan 0.000 0.507 356 E N 0.936 121.128 120.200 -0.014 0.000 2.171 356 E HA -0.276 3.948 4.350 -0.210 0.000 0.197 356 E C 1.858 178.241 176.600 -0.362 0.000 0.997 356 E CA 1.472 57.700 56.400 -0.287 0.000 0.810 356 E CB -1.013 28.583 29.700 -0.173 0.000 0.738 356 E HN 0.319 nan 8.360 nan 0.000 0.467 357 R N 0.203 120.550 120.500 -0.254 0.000 2.120 357 R HA 0.005 4.219 4.340 -0.210 0.000 0.234 357 R C 2.398 178.425 176.300 -0.455 0.000 1.123 357 R CA 1.588 57.530 56.100 -0.264 0.000 0.975 357 R CB -0.210 30.013 30.300 -0.127 0.000 0.866 357 R HN 0.280 nan 8.270 nan 0.000 0.446 358 I N -0.885 119.256 120.570 -0.716 0.000 2.731 358 I HA -0.012 4.031 4.170 -0.210 0.000 0.260 358 I C 2.262 177.731 176.117 -1.080 0.000 1.138 358 I CA 0.661 61.375 61.300 -0.977 0.000 1.461 358 I CB -0.130 37.048 38.000 -1.369 0.000 1.128 358 I HN 0.102 nan 8.210 nan 0.000 0.438 359 A N 0.552 122.658 122.820 -1.189 0.000 1.902 359 A HA -0.282 3.911 4.320 -0.210 0.000 0.217 359 A C 1.995 179.222 177.584 -0.595 0.000 1.181 359 A CA 2.298 53.869 52.037 -0.776 0.000 0.623 359 A CB -0.773 17.874 19.000 -0.588 0.000 0.818 359 A HN 0.425 nan 8.150 nan 0.000 0.443 360 D N -0.285 119.787 120.400 -0.547 0.000 2.133 360 D HA -0.166 4.348 4.640 -0.210 0.000 0.195 360 D C 1.744 177.789 176.300 -0.426 0.000 0.997 360 D CA 1.466 55.233 54.000 -0.389 0.000 0.840 360 D CB 0.027 40.660 40.800 -0.279 0.000 0.947 360 D HN 0.254 nan 8.370 nan 0.000 0.452 361 K N 0.083 120.107 120.400 -0.625 0.000 2.365 361 K HA 0.005 4.199 4.320 -0.210 0.000 0.199 361 K C 1.797 177.979 176.600 -0.696 0.000 1.045 361 K CA 0.524 56.353 56.287 -0.763 0.000 0.962 361 K CB -0.056 31.625 32.500 -1.365 0.000 0.759 361 K HN 0.562 nan 8.250 nan 0.000 0.469 362 I N -3.797 116.389 120.570 -0.640 0.000 3.976 362 I HA 0.343 4.387 4.170 -0.210 0.000 0.337 362 I C 0.664 176.575 176.117 -0.343 0.000 1.359 362 I CA 0.076 61.104 61.300 -0.454 0.000 1.098 362 I CB 0.170 37.913 38.000 -0.428 0.000 1.027 362 I HN 0.062 nan 8.210 nan 0.000 0.394 363 G N 2.052 110.632 108.800 -0.368 0.000 2.147 363 G HA2 -0.326 3.508 3.960 -0.210 0.000 0.244 363 G HA3 -0.326 3.508 3.960 -0.210 0.000 0.244 363 G C -0.196 174.412 174.900 -0.487 0.000 1.005 363 G CA 0.104 44.989 45.100 -0.358 0.000 0.713 363 G HN 0.468 nan 8.290 nan 0.000 0.515 364 F N 2.965 122.507 119.950 -0.681 0.000 2.404 364 F HA 0.646 5.047 4.527 -0.209 0.000 0.354 364 F C 0.102 175.508 175.800 -0.657 0.000 1.122 364 F CA -1.820 55.894 58.000 -0.476 0.000 1.080 364 F CB 0.734 39.630 39.000 -0.173 0.000 1.131 364 F HN 0.194 nan 8.300 nan 0.000 0.471 365 H N 6.829 125.584 119.070 -0.525 0.000 2.675 365 H HA 0.272 4.702 4.556 -0.210 0.000 0.258 365 H C -2.338 172.626 175.328 -0.607 0.000 1.271 365 H CA -1.654 54.067 56.048 -0.545 0.000 1.462 365 H CB 0.270 29.864 29.762 -0.281 0.000 1.467 365 H HN 0.464 nan 8.280 nan 0.000 0.501 366 P HA 0.053 nan 4.420 nan 0.000 0.271 366 P C 0.043 177.367 177.300 0.039 0.000 1.216 366 P CA -0.353 62.554 63.100 -0.323 0.000 0.776 366 P CB 1.656 33.283 31.700 -0.122 0.000 0.881 367 Q N 1.705 121.568 119.800 0.105 0.000 2.286 367 Q HA 0.048 4.261 4.340 -0.210 0.000 0.267 367 Q C 1.200 177.320 176.000 0.200 0.000 1.028 367 Q CA -0.223 55.666 55.803 0.142 0.000 0.901 367 Q CB 1.050 29.846 28.738 0.098 0.000 1.183 367 Q HN 0.289 nan 8.270 nan 0.000 0.392 368 V N 4.783 124.837 119.914 0.233 0.000 2.439 368 V HA -0.293 3.701 4.120 -0.210 0.000 0.253 368 V C 1.295 177.369 176.094 -0.033 0.000 1.074 368 V CA 2.596 64.933 62.300 0.062 0.000 1.076 368 V CB -0.331 31.425 31.823 -0.112 0.000 0.664 368 V HN 0.940 nan 8.190 nan 0.000 0.461 369 N N -1.257 117.447 118.700 0.007 0.000 2.251 369 N HA 0.057 4.671 4.740 -0.210 0.000 0.217 369 N C 0.723 176.259 175.510 0.043 0.000 1.124 369 N CA -0.143 52.904 53.050 -0.005 0.000 0.843 369 N CB 0.278 38.760 38.487 -0.008 0.000 1.024 369 N HN 0.400 nan 8.380 nan 0.000 0.501 370 K N 0.851 121.298 120.400 0.079 0.000 2.792 370 K HA 0.180 4.374 4.320 -0.210 0.000 0.207 370 K C -0.371 176.317 176.600 0.147 0.000 1.103 370 K CA -0.140 56.210 56.287 0.105 0.000 1.048 370 K CB 0.788 33.350 32.500 0.103 0.000 0.777 370 K HN 0.231 nan 8.250 nan 0.000 0.468 371 Q N 0.875 120.773 119.800 0.163 0.000 2.259 371 Q HA 0.236 4.449 4.340 -0.210 0.000 0.246 371 Q C -0.253 175.922 176.000 0.292 0.000 0.920 371 Q CA -0.510 55.431 55.803 0.231 0.000 0.895 371 Q CB 2.116 30.978 28.738 0.206 0.000 1.220 371 Q HN -0.059 nan 8.270 nan 0.000 0.439 372 V N 2.620 122.649 119.914 0.191 0.000 2.439 372 V HA -0.020 3.974 4.120 -0.210 0.000 0.271 372 V C -0.027 175.968 176.094 -0.164 0.000 1.040 372 V CA -0.147 62.171 62.300 0.029 0.000 1.002 372 V CB 0.729 32.531 31.823 -0.035 0.000 1.000 372 V HN 0.663 nan 8.190 nan 0.000 0.477 373 D N 7.312 127.489 120.400 -0.371 0.000 2.317 373 D HA 0.248 4.762 4.640 -0.210 0.000 0.252 373 D C -1.451 174.492 176.300 -0.593 0.000 1.174 373 D CA -2.153 51.337 54.000 -0.850 0.000 0.866 373 D CB 1.997 42.403 40.800 -0.656 0.000 1.127 373 D HN 0.192 nan 8.370 nan 0.000 0.467 374 P HA -0.175 nan 4.420 nan 0.000 0.217 374 P C 0.775 177.819 177.300 -0.427 0.000 1.151 374 P CA 1.346 64.133 63.100 -0.522 0.000 0.849 374 P CB 0.080 31.376 31.700 -0.674 0.000 0.787 375 R N -0.865 119.338 120.500 -0.495 0.000 2.356 375 R HA 0.192 4.406 4.340 -0.210 0.000 0.234 375 R C 0.399 176.584 176.300 -0.190 0.000 0.929 375 R CA 0.359 56.289 56.100 -0.284 0.000 1.084 375 R CB -0.202 29.930 30.300 -0.280 0.000 1.105 375 R HN 0.160 nan 8.270 nan 0.000 0.515 376 K N 1.246 121.511 120.400 -0.224 0.000 3.309 376 K HA 0.355 4.549 4.320 -0.210 0.000 0.187 376 K C -0.513 175.998 176.600 -0.148 0.000 1.085 376 K CA -0.122 56.071 56.287 -0.158 0.000 0.867 376 K CB 0.972 33.381 32.500 -0.152 0.000 0.846 376 K HN 0.036 nan 8.250 nan 0.000 0.522 377 M N 0.520 120.031 119.600 -0.149 0.000 2.494 377 M HA 0.327 4.680 4.480 -0.210 0.000 0.300 377 M C 0.672 176.903 176.300 -0.116 0.000 1.189 377 M CA -0.400 54.810 55.300 -0.150 0.000 0.982 377 M CB 1.582 34.061 32.600 -0.202 0.000 1.534 377 M HN 0.155 nan 8.290 nan 0.000 0.488 378 T N -3.151 111.335 114.554 -0.113 0.000 2.888 378 T HA 0.445 4.669 4.350 -0.210 0.000 0.288 378 T C -1.095 173.530 174.700 -0.125 0.000 1.063 378 T CA -1.016 61.021 62.100 -0.106 0.000 1.010 378 T CB 1.698 70.514 68.868 -0.086 0.000 1.214 378 T HN 0.570 nan 8.240 nan 0.000 0.533 379 D N -0.998 119.333 120.400 -0.114 0.000 2.302 379 D HA 0.418 4.932 4.640 -0.210 0.000 0.248 379 D C 0.457 176.670 176.300 -0.144 0.000 1.094 379 D CA -0.446 53.485 54.000 -0.115 0.000 0.897 379 D CB 0.816 41.566 40.800 -0.084 0.000 1.200 379 D HN 0.591 nan 8.370 nan 0.000 0.429 380 R N 1.095 121.484 120.500 -0.184 0.000 2.527 380 R HA 0.145 4.359 4.340 -0.210 0.000 0.402 380 R C 0.239 176.479 176.300 -0.100 0.000 0.933 380 R CA -0.244 55.700 56.100 -0.260 0.000 1.171 380 R CB 0.400 30.256 30.300 -0.742 0.000 1.612 380 R HN 0.537 nan 8.270 nan 0.000 0.546 381 S N 0.000 115.686 115.700 -0.023 0.000 2.498 381 S HA 0.000 4.344 4.470 -0.210 0.000 0.327 381 S CA 0.000 58.233 58.200 0.056 0.000 1.107 381 S CB 0.000 63.233 63.200 0.054 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517