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 1g3i_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRA XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXNPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.554 174.600 -0.077 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.298 63.200 0.164 0.000 0.593 3 E N 0.092 120.138 120.200 -0.256 0.000 2.411 3 E HA 0.467 4.817 4.350 0.000 0.000 0.279 3 E C -1.476 174.940 176.600 -0.308 0.000 1.132 3 E CA -0.441 55.815 56.400 -0.240 0.000 0.876 3 E CB 0.374 29.944 29.700 -0.217 0.000 1.335 3 E HN 0.138 nan 8.360 nan 0.000 0.436 4 M N 0.574 120.055 119.600 -0.199 0.000 2.114 4 M HA 0.385 4.865 4.480 0.000 0.000 0.293 4 M C 0.536 176.713 176.300 -0.205 0.000 1.201 4 M CA -0.113 55.084 55.300 -0.171 0.000 1.107 4 M CB 0.839 33.380 32.600 -0.098 0.000 1.405 4 M HN 0.691 nan 8.290 nan 0.000 0.486 5 T N -2.516 111.945 114.554 -0.154 0.000 2.916 5 T HA 0.437 4.787 4.350 0.000 0.000 0.292 5 T C -2.434 172.227 174.700 -0.064 0.000 1.064 5 T CA -1.983 60.038 62.100 -0.132 0.000 1.011 5 T CB 1.897 70.678 68.868 -0.144 0.000 1.152 5 T HN 0.266 nan 8.240 nan 0.000 0.510 6 P HA -0.197 nan 4.420 nan 0.000 0.214 6 P C 1.541 178.830 177.300 -0.019 0.000 1.164 6 P CA 1.565 64.658 63.100 -0.012 0.000 0.942 6 P CB 0.040 31.741 31.700 0.003 0.000 0.791 7 R N -0.518 119.968 120.500 -0.022 0.000 2.120 7 R HA -0.168 4.172 4.340 0.000 0.000 0.234 7 R C 2.322 178.604 176.300 -0.029 0.000 1.123 7 R CA 1.509 57.596 56.100 -0.021 0.000 0.975 7 R CB -0.404 29.884 30.300 -0.020 0.000 0.866 7 R HN 0.197 nan 8.270 nan 0.000 0.446 8 E N 0.173 120.347 120.200 -0.042 0.000 2.106 8 E HA -0.164 4.186 4.350 0.000 0.000 0.192 8 E C 1.742 178.317 176.600 -0.043 0.000 0.984 8 E CA 1.302 57.673 56.400 -0.049 0.000 0.806 8 E CB 0.040 29.697 29.700 -0.072 0.000 0.750 8 E HN 0.372 nan 8.360 nan 0.000 0.458 9 I N -0.106 120.440 120.570 -0.041 0.000 2.286 9 I HA -0.198 3.972 4.170 0.000 0.000 0.245 9 I C 2.227 178.328 176.117 -0.026 0.000 1.104 9 I CA 0.388 61.667 61.300 -0.035 0.000 1.397 9 I CB -0.172 37.811 38.000 -0.030 0.000 1.072 9 I HN 0.036 nan 8.210 nan 0.000 0.417 10 V N 0.778 120.680 119.914 -0.021 0.000 2.282 10 V HA -0.317 3.803 4.120 0.000 0.000 0.249 10 V C 2.585 178.668 176.094 -0.018 0.000 1.057 10 V CA 2.277 64.568 62.300 -0.015 0.000 1.032 10 V CB -0.826 30.991 31.823 -0.010 0.000 0.645 10 V HN 0.399 nan 8.190 nan 0.000 0.447 11 S N -0.249 115.437 115.700 -0.023 0.000 2.377 11 S HA -0.352 4.118 4.470 0.000 0.000 0.224 11 S C 2.004 176.582 174.600 -0.036 0.000 1.042 11 S CA 2.083 60.266 58.200 -0.029 0.000 1.086 11 S CB -0.501 62.681 63.200 -0.030 0.000 0.995 11 S HN 0.713 nan 8.310 nan 0.000 0.428 12 E N 1.361 121.541 120.200 -0.032 0.000 2.086 12 E HA -0.177 4.173 4.350 0.000 0.000 0.200 12 E C 1.897 178.504 176.600 0.012 0.000 1.012 12 E CA 1.420 57.805 56.400 -0.024 0.000 0.812 12 E CB -0.562 29.125 29.700 -0.021 0.000 0.743 12 E HN 0.536 nan 8.360 nan 0.000 0.453 13 L N 0.471 121.697 121.223 0.004 0.000 2.083 13 L HA -0.165 4.175 4.340 0.000 0.000 0.209 13 L C 1.986 178.874 176.870 0.030 0.000 1.083 13 L CA 1.320 56.173 54.840 0.021 0.000 0.752 13 L CB -0.511 41.541 42.059 -0.011 0.000 0.899 13 L HN 0.154 nan 8.230 nan 0.000 0.433 14 D N -0.102 120.294 120.400 -0.008 0.000 2.311 14 D HA -0.194 4.446 4.640 0.000 0.000 0.212 14 D C 2.140 178.401 176.300 -0.065 0.000 0.972 14 D CA 0.955 54.942 54.000 -0.022 0.000 0.887 14 D CB 0.001 40.785 40.800 -0.026 0.000 0.915 14 D HN 0.472 nan 8.370 nan 0.000 0.497 15 Q N -0.879 118.846 119.800 -0.125 0.000 2.297 15 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 15 Q C 0.898 176.597 176.000 -0.502 0.000 0.962 15 Q CA 0.920 56.485 55.803 -0.396 0.000 0.879 15 Q CB 0.206 28.550 28.738 -0.657 0.000 0.947 15 Q HN 0.492 nan 8.270 nan 0.000 0.462 16 H N -2.374 116.616 119.070 -0.135 0.000 3.255 16 H HA 0.230 4.786 4.556 0.000 0.000 0.256 16 H C -0.632 174.673 175.328 -0.039 0.000 1.049 16 H CA -0.215 55.786 56.048 -0.077 0.000 1.202 16 H CB 1.017 30.730 29.762 -0.082 0.000 1.497 16 H HN -0.033 nan 8.280 nan 0.000 0.503 17 I N 1.431 122.052 120.570 0.085 0.000 2.530 17 I HA 0.199 4.369 4.170 0.000 0.000 0.297 17 I C -0.612 175.528 176.117 0.038 0.000 1.011 17 I CA -0.823 60.508 61.300 0.053 0.000 1.107 17 I CB 1.904 39.923 38.000 0.032 0.000 1.285 17 I HN 0.008 nan 8.210 nan 0.000 0.436 18 I N 4.496 125.093 120.570 0.045 0.000 2.336 18 I HA 0.567 4.737 4.170 0.000 0.000 0.292 18 I C 0.933 177.071 176.117 0.035 0.000 0.991 18 I CA 0.139 61.463 61.300 0.039 0.000 1.227 18 I CB 0.283 38.315 38.000 0.054 0.000 1.366 18 I HN 0.834 nan 8.210 nan 0.000 0.466 19 G N 6.661 115.475 108.800 0.024 0.000 2.539 19 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 19 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 19 G C -0.224 174.688 174.900 0.021 0.000 1.233 19 G CA -0.260 44.852 45.100 0.020 0.000 0.936 19 G HN 0.607 nan 8.290 nan 0.000 0.571 20 Q N -2.290 117.523 119.800 0.021 0.000 2.447 20 Q HA -0.190 4.150 4.340 0.000 0.000 0.348 20 Q C 1.495 177.507 176.000 0.020 0.000 1.421 20 Q CA 1.944 57.761 55.803 0.024 0.000 0.978 20 Q CB -2.083 26.674 28.738 0.031 0.000 1.191 20 Q HN 2.037 nan 8.270 nan 0.000 0.371 21 A N 0.634 123.464 122.820 0.016 0.000 1.843 21 A HA -0.151 4.169 4.320 0.000 0.000 0.213 21 A C 1.599 179.192 177.584 0.015 0.000 1.202 21 A CA 1.352 53.397 52.037 0.013 0.000 0.607 21 A CB -0.028 18.978 19.000 0.010 0.000 0.847 21 A HN 0.472 nan 8.150 nan 0.000 0.445 22 D N 0.649 121.059 120.400 0.016 0.000 2.133 22 D HA -0.204 4.436 4.640 0.000 0.000 0.192 22 D C 2.178 178.492 176.300 0.024 0.000 1.001 22 D CA 1.736 55.747 54.000 0.018 0.000 0.844 22 D CB -0.565 40.245 40.800 0.017 0.000 0.944 22 D HN 0.436 nan 8.370 nan 0.000 0.447 23 A N 1.237 124.075 122.820 0.029 0.000 1.883 23 A HA -0.259 4.061 4.320 0.000 0.000 0.217 23 A C 2.158 179.761 177.584 0.032 0.000 1.186 23 A CA 1.984 54.044 52.037 0.039 0.000 0.624 23 A CB -0.506 18.521 19.000 0.045 0.000 0.822 23 A HN 0.166 nan 8.150 nan 0.000 0.444 24 K N -0.942 119.471 120.400 0.021 0.000 2.032 24 K HA -0.140 4.180 4.320 0.000 0.000 0.209 24 K C 2.394 179.003 176.600 0.014 0.000 1.048 24 K CA 1.686 57.981 56.287 0.012 0.000 0.927 24 K CB -0.194 32.310 32.500 0.006 0.000 0.712 24 K HN 0.390 nan 8.250 nan 0.000 0.441 25 R N 0.331 120.840 120.500 0.015 0.000 2.080 25 R HA -0.186 4.154 4.340 0.000 0.000 0.236 25 R C 2.324 178.638 176.300 0.023 0.000 1.137 25 R CA 1.641 57.751 56.100 0.016 0.000 0.943 25 R CB -0.465 29.843 30.300 0.015 0.000 0.846 25 R HN 0.263 nan 8.270 nan 0.000 0.431 26 A N 0.374 123.212 122.820 0.029 0.000 1.869 26 A HA -0.231 4.089 4.320 0.000 0.000 0.218 26 A C 2.252 179.861 177.584 0.043 0.000 1.203 26 A CA 2.429 54.489 52.037 0.037 0.000 0.638 26 A CB -1.135 17.891 19.000 0.044 0.000 0.831 26 A HN 0.344 nan 8.150 nan 0.000 0.450 27 V N -2.731 117.209 119.914 0.044 0.000 2.913 27 V HA 0.099 4.220 4.120 0.000 0.000 0.260 27 V C 2.376 178.490 176.094 0.033 0.000 1.098 27 V CA 1.555 63.882 62.300 0.046 0.000 1.121 27 V CB -1.510 30.337 31.823 0.041 0.000 0.714 27 V HN 0.596 nan 8.190 nan 0.000 0.487 28 A N 2.572 125.407 122.820 0.024 0.000 1.832 28 A HA -0.047 4.273 4.320 0.000 0.000 0.214 28 A C 2.218 179.820 177.584 0.029 0.000 1.204 28 A CA 1.967 54.015 52.037 0.018 0.000 0.606 28 A CB -0.719 18.286 19.000 0.009 0.000 0.849 28 A HN 0.745 nan 8.150 nan 0.000 0.445 29 I N -1.740 118.849 120.570 0.033 0.000 2.236 29 I HA -0.248 3.922 4.170 0.000 0.000 0.249 29 I C 2.440 178.588 176.117 0.051 0.000 1.102 29 I CA 1.789 63.114 61.300 0.042 0.000 1.365 29 I CB -0.882 37.140 38.000 0.038 0.000 1.051 29 I HN 0.253 nan 8.210 nan 0.000 0.420 30 A N 2.114 124.963 122.820 0.049 0.000 1.834 30 A HA -0.210 4.110 4.320 0.000 0.000 0.216 30 A C 2.330 179.948 177.584 0.056 0.000 1.203 30 A CA 2.108 54.177 52.037 0.054 0.000 0.621 30 A CB -1.212 17.824 19.000 0.059 0.000 0.841 30 A HN 0.532 nan 8.150 nan 0.000 0.446 31 L N -0.445 120.808 121.223 0.050 0.000 2.189 31 L HA -0.160 4.180 4.340 0.000 0.000 0.214 31 L C 2.309 179.225 176.870 0.076 0.000 1.097 31 L CA 2.509 57.380 54.840 0.051 0.000 0.764 31 L CB -0.610 41.468 42.059 0.032 0.000 0.900 31 L HN 0.418 nan 8.230 nan 0.000 0.436 32 R N 0.002 120.551 120.500 0.081 0.000 2.090 32 R HA -0.087 4.253 4.340 0.000 0.000 0.228 32 R C 2.028 178.438 176.300 0.183 0.000 1.110 32 R CA 1.401 57.582 56.100 0.135 0.000 0.973 32 R CB -0.745 29.619 30.300 0.105 0.000 0.869 32 R HN 0.443 nan 8.270 nan 0.000 0.440 33 N N 0.535 119.301 118.700 0.111 0.000 2.272 33 N HA -0.188 4.552 4.740 0.000 0.000 0.185 33 N C 1.576 177.116 175.510 0.050 0.000 1.014 33 N CA 1.032 54.127 53.050 0.075 0.000 0.870 33 N CB -0.183 38.330 38.487 0.045 0.000 0.975 33 N HN 0.169 nan 8.380 nan 0.000 0.433 34 R N -0.357 120.186 120.500 0.070 0.000 2.081 34 R HA -0.130 4.210 4.340 0.000 0.000 0.235 34 R C 1.997 178.328 176.300 0.053 0.000 1.131 34 R CA 1.269 57.392 56.100 0.037 0.000 0.960 34 R CB -0.499 29.832 30.300 0.052 0.000 0.856 34 R HN 0.367 nan 8.270 nan 0.000 0.436 35 W N 0.728 122.011 121.300 -0.028 0.000 2.436 35 W HA -0.015 4.645 4.660 0.000 0.000 0.284 35 W C 1.566 178.072 176.519 -0.023 0.000 1.225 35 W CA 1.034 58.365 57.345 -0.023 0.000 1.271 35 W CB -0.001 29.449 29.460 -0.016 0.000 1.114 35 W HN -0.047 nan 8.180 nan 0.000 0.559 36 R N 0.415 120.815 120.500 -0.168 0.000 2.075 36 R HA -0.121 4.219 4.340 0.000 0.000 0.230 36 R C 1.744 177.831 176.300 -0.355 0.000 1.140 36 R CA 1.506 57.378 56.100 -0.380 0.000 0.928 36 R CB -0.808 29.436 30.300 -0.094 0.000 0.834 36 R HN 0.065 nan 8.270 nan 0.000 0.429 37 R N 1.067 121.444 120.500 -0.204 0.000 2.822 37 R HA -0.056 4.284 4.340 0.000 0.000 0.277 37 R C 0.477 176.643 176.300 -0.223 0.000 1.102 37 R CA 0.507 56.495 56.100 -0.186 0.000 1.207 37 R CB 0.261 30.467 30.300 -0.157 0.000 1.139 37 R HN 0.305 nan 8.270 nan 0.000 0.557 38 M N 0.380 119.871 119.600 -0.181 0.000 2.818 38 M HA -0.265 4.215 4.480 0.000 0.000 0.204 38 M C -0.336 175.839 176.300 -0.209 0.000 0.552 38 M CA 1.748 56.954 55.300 -0.157 0.000 0.687 38 M CB -0.692 31.826 32.600 -0.137 0.000 2.512 38 M HN 0.901 nan 8.290 nan 0.000 0.563 39 Q N -0.702 118.947 119.800 -0.251 0.000 1.818 39 Q HA 0.446 4.786 4.340 0.000 0.000 0.183 39 Q C -0.629 175.244 176.000 -0.212 0.000 0.734 39 Q CA -0.011 55.608 55.803 -0.308 0.000 0.833 39 Q CB 0.637 29.010 28.738 -0.607 0.000 1.217 39 Q HN 0.694 nan 8.270 nan 0.000 0.401 40 L N 1.022 122.146 121.223 -0.165 0.000 2.400 40 L HA 0.478 4.818 4.340 0.000 0.000 0.264 40 L C 0.281 177.109 176.870 -0.070 0.000 1.061 40 L CA -1.048 53.727 54.840 -0.109 0.000 0.799 40 L CB 0.746 42.750 42.059 -0.092 0.000 1.240 40 L HN 0.040 nan 8.230 nan 0.000 0.461 41 Q N 0.582 120.354 119.800 -0.046 0.000 2.261 41 Q HA 0.026 4.366 4.340 0.000 0.000 0.252 41 Q C 0.613 176.606 176.000 -0.011 0.000 0.915 41 Q CA -0.163 55.623 55.803 -0.028 0.000 0.915 41 Q CB 1.573 30.297 28.738 -0.023 0.000 1.204 41 Q HN 0.495 nan 8.270 nan 0.000 0.421 42 E N 3.537 123.734 120.200 -0.006 0.000 2.430 42 E HA -0.265 4.085 4.350 0.000 0.000 0.243 42 E C -1.100 175.516 176.600 0.027 0.000 1.111 42 E CA 2.806 59.210 56.400 0.006 0.000 1.097 42 E CB -1.020 28.674 29.700 -0.010 0.000 0.941 42 E HN 0.539 nan 8.360 nan 0.000 0.473 43 P HA -0.157 nan 4.420 nan 0.000 0.213 43 P C 1.589 178.918 177.300 0.049 0.000 1.170 43 P CA 1.568 64.685 63.100 0.028 0.000 0.902 43 P CB -0.116 31.592 31.700 0.013 0.000 0.789 44 L N -1.622 119.618 121.223 0.030 0.000 2.179 44 L HA -0.010 4.330 4.340 0.000 0.000 0.208 44 L C 2.681 179.572 176.870 0.035 0.000 1.096 44 L CA 0.803 55.659 54.840 0.028 0.000 0.779 44 L CB -0.536 41.523 42.059 -0.000 0.000 0.922 44 L HN -0.132 nan 8.230 nan 0.000 0.443 45 R N -0.670 119.848 120.500 0.029 0.000 2.185 45 R HA -0.251 4.089 4.340 0.000 0.000 0.247 45 R C 1.796 178.145 176.300 0.081 0.000 1.159 45 R CA 1.660 57.770 56.100 0.018 0.000 0.988 45 R CB -0.081 30.233 30.300 0.025 0.000 0.871 45 R HN 0.380 nan 8.270 nan 0.000 0.458 46 H N -1.226 117.869 119.070 0.040 0.000 2.885 46 H HA 0.176 4.732 4.556 0.000 0.000 0.260 46 H C 1.347 176.774 175.328 0.165 0.000 0.985 46 H CA 0.157 56.297 56.048 0.154 0.000 1.210 46 H CB 0.724 30.558 29.762 0.121 0.000 1.466 46 H HN 0.088 nan 8.280 nan 0.000 0.493 47 E N 0.082 120.370 120.200 0.146 0.000 2.158 47 E HA -0.030 4.320 4.350 0.000 0.000 0.191 47 E C 0.293 176.935 176.600 0.071 0.000 0.982 47 E CA 0.217 56.672 56.400 0.091 0.000 0.823 47 E CB 0.112 29.850 29.700 0.063 0.000 0.766 47 E HN 0.125 nan 8.360 nan 0.000 0.468 48 V N 2.198 122.147 119.914 0.058 0.000 2.649 48 V HA 0.179 4.299 4.120 0.000 0.000 0.292 48 V C -0.045 176.104 176.094 0.092 0.000 1.055 48 V CA 0.074 62.399 62.300 0.042 0.000 1.023 48 V CB 1.301 33.123 31.823 -0.001 0.000 0.992 48 V HN 0.263 nan 8.190 nan 0.000 0.480 49 T N 4.431 119.037 114.554 0.086 0.000 2.908 49 T HA 0.688 5.038 4.350 0.000 0.000 0.290 49 T C -2.776 171.982 174.700 0.097 0.000 1.034 49 T CA -1.986 60.194 62.100 0.134 0.000 1.010 49 T CB 1.465 70.385 68.868 0.087 0.000 1.068 49 T HN 0.574 nan 8.240 nan 0.000 0.481 50 P HA 0.095 nan 4.420 nan 0.000 0.268 50 P C -0.140 177.212 177.300 0.086 0.000 1.189 50 P CA -0.194 62.966 63.100 0.099 0.000 0.771 50 P CB 0.313 32.093 31.700 0.133 0.000 0.822 51 K N 2.087 122.531 120.400 0.074 0.000 3.095 51 K HA 0.176 4.496 4.320 0.000 0.000 0.220 51 K C -0.214 176.432 176.600 0.077 0.000 1.216 51 K CA -0.548 55.778 56.287 0.064 0.000 1.167 51 K CB -0.667 31.862 32.500 0.049 0.000 1.199 51 K HN 0.400 nan 8.250 nan 0.000 0.458 52 N N 1.448 120.212 118.700 0.107 0.000 1.833 52 N HA -0.210 4.530 4.740 0.000 0.000 0.328 52 N C 0.164 175.736 175.510 0.103 0.000 1.194 52 N CA 1.062 54.193 53.050 0.135 0.000 0.813 52 N CB 0.416 38.998 38.487 0.160 0.000 1.017 52 N HN 0.285 nan 8.380 nan 0.000 0.499 53 I N 0.967 121.609 120.570 0.121 0.000 2.530 53 I HA 0.322 4.492 4.170 0.000 0.000 0.297 53 I C -0.212 175.965 176.117 0.100 0.000 1.011 53 I CA -0.987 60.374 61.300 0.102 0.000 1.107 53 I CB 1.769 39.839 38.000 0.118 0.000 1.285 53 I HN 0.251 nan 8.210 nan 0.000 0.436 54 L N 6.914 128.179 121.223 0.069 0.000 2.345 54 L HA 0.544 4.884 4.340 0.000 0.000 0.274 54 L C -0.805 176.106 176.870 0.068 0.000 0.999 54 L CA -0.237 54.642 54.840 0.064 0.000 0.849 54 L CB 1.065 43.133 42.059 0.015 0.000 1.220 54 L HN 0.508 nan 8.230 nan 0.000 0.422 55 M N 5.502 125.175 119.600 0.121 0.000 2.233 55 M HA 0.419 4.899 4.480 0.000 0.000 0.355 55 M C -0.961 175.424 176.300 0.142 0.000 1.191 55 M CA -0.397 54.978 55.300 0.127 0.000 1.101 55 M CB 1.517 34.225 32.600 0.180 0.000 1.592 55 M HN 0.391 nan 8.290 nan 0.000 0.461 56 I N 2.142 122.773 120.570 0.103 0.000 2.389 56 I HA 0.745 4.915 4.170 0.000 0.000 0.288 56 I C 0.354 176.548 176.117 0.128 0.000 0.999 56 I CA 0.095 61.480 61.300 0.140 0.000 1.129 56 I CB 1.757 39.766 38.000 0.015 0.000 1.288 56 I HN 0.847 nan 8.210 nan 0.000 0.444 57 G N 5.920 114.812 108.800 0.153 0.000 2.619 57 G HA2 0.727 4.687 3.960 0.000 0.000 0.305 57 G HA3 0.727 4.687 3.960 0.000 0.000 0.305 57 G C -3.316 171.639 174.900 0.093 0.000 1.330 57 G CA -0.929 44.234 45.100 0.104 0.000 0.789 57 G HN 0.265 nan 8.290 nan 0.000 0.487 58 P HA 0.441 nan 4.420 nan 0.000 0.310 58 P C -0.314 177.017 177.300 0.052 0.000 1.309 58 P CA -0.266 62.861 63.100 0.046 0.000 0.769 58 P CB 0.744 32.458 31.700 0.023 0.000 1.327 59 T N -0.005 114.572 114.554 0.039 0.000 2.884 59 T HA 0.401 4.751 4.350 0.000 0.000 0.298 59 T C 0.624 175.356 174.700 0.053 0.000 0.998 59 T CA 0.493 62.619 62.100 0.043 0.000 1.124 59 T CB -0.417 68.468 68.868 0.028 0.000 0.931 59 T HN 0.807 nan 8.240 nan 0.000 0.531 60 G N 1.912 110.747 108.800 0.059 0.000 2.334 60 G HA2 -0.141 3.819 3.960 0.000 0.000 0.279 60 G HA3 -0.141 3.819 3.960 0.000 0.000 0.279 60 G C 0.471 175.419 174.900 0.079 0.000 0.918 60 G CA 0.393 45.528 45.100 0.059 0.000 1.314 60 G HN 1.236 nan 8.290 nan 0.000 0.463 61 V N -1.402 118.557 119.914 0.076 0.000 3.337 61 V HA 0.735 4.855 4.120 0.000 0.000 0.307 61 V C 1.532 177.666 176.094 0.067 0.000 1.505 61 V CA 0.746 63.093 62.300 0.079 0.000 1.072 61 V CB 0.049 31.909 31.823 0.062 0.000 0.929 61 V HN 2.103 nan 8.190 nan 0.000 0.455 62 G N 0.885 109.719 108.800 0.057 0.000 2.705 62 G HA2 -0.215 3.745 3.960 0.000 0.000 0.193 62 G HA3 -0.215 3.745 3.960 0.000 0.000 0.193 62 G C 0.886 175.796 174.900 0.018 0.000 1.015 62 G CA 0.188 45.309 45.100 0.034 0.000 0.743 62 G HN 0.336 nan 8.290 nan 0.000 0.476 63 K N 0.264 120.707 120.400 0.071 0.000 2.117 63 K HA -0.217 4.103 4.320 0.000 0.000 0.215 63 K C 2.370 178.943 176.600 -0.046 0.000 1.053 63 K CA 2.288 58.651 56.287 0.127 0.000 0.935 63 K CB -0.531 32.139 32.500 0.283 0.000 0.719 63 K HN 0.429 nan 8.250 nan 0.000 0.460 64 T N 0.953 115.426 114.554 -0.134 0.000 2.809 64 T HA -0.062 4.288 4.350 0.000 0.000 0.260 64 T C 1.709 176.193 174.700 -0.361 0.000 1.039 64 T CA 0.742 62.554 62.100 -0.480 0.000 1.141 64 T CB -0.055 68.680 68.868 -0.221 0.000 0.869 64 T HN 0.188 nan 8.240 nan 0.000 0.437 65 E N 1.146 121.230 120.200 -0.194 0.000 2.049 65 E HA -0.111 4.239 4.350 0.000 0.000 0.198 65 E C 2.256 178.727 176.600 -0.215 0.000 1.007 65 E CA 1.015 57.305 56.400 -0.184 0.000 0.809 65 E CB -0.484 29.159 29.700 -0.095 0.000 0.749 65 E HN 0.500 nan 8.360 nan 0.000 0.450 66 I N 0.972 121.452 120.570 -0.150 0.000 2.145 66 I HA -0.345 3.825 4.170 0.000 0.000 0.244 66 I C 2.521 178.535 176.117 -0.172 0.000 1.075 66 I CA 1.426 62.654 61.300 -0.120 0.000 1.332 66 I CB -0.408 37.563 38.000 -0.048 0.000 1.033 66 I HN 0.042 nan 8.210 nan 0.000 0.410 67 A N 0.422 123.098 122.820 -0.240 0.000 1.855 67 A HA -0.210 4.110 4.320 0.000 0.000 0.215 67 A C 2.446 179.745 177.584 -0.476 0.000 1.191 67 A CA 1.507 53.408 52.037 -0.227 0.000 0.613 67 A CB -0.661 18.175 19.000 -0.273 0.000 0.829 67 A HN 0.283 nan 8.150 nan 0.000 0.442 68 R N -0.935 119.152 120.500 -0.688 0.000 2.117 68 R HA -0.150 4.191 4.340 0.000 0.000 0.243 68 R C 2.404 178.305 176.300 -0.666 0.000 1.143 68 R CA 1.383 56.871 56.100 -1.020 0.000 0.968 68 R CB -0.142 29.788 30.300 -0.616 0.000 0.863 68 R HN 0.343 nan 8.270 nan 0.000 0.444 69 R N 0.383 120.618 120.500 -0.442 0.000 2.062 69 R HA -0.113 4.227 4.340 0.000 0.000 0.229 69 R C 2.291 178.425 176.300 -0.277 0.000 1.128 69 R CA 0.807 56.691 56.100 -0.360 0.000 0.960 69 R CB -1.096 29.009 30.300 -0.325 0.000 0.855 69 R HN 0.218 nan 8.270 nan 0.000 0.432 70 L N 1.205 122.295 121.223 -0.222 0.000 2.021 70 L HA -0.219 4.121 4.340 0.000 0.000 0.215 70 L C 2.247 179.038 176.870 -0.133 0.000 1.074 70 L CA 2.347 57.107 54.840 -0.134 0.000 0.760 70 L CB -0.823 41.190 42.059 -0.077 0.000 0.889 70 L HN 0.198 nan 8.230 nan 0.000 0.433 71 A N -0.706 121.992 122.820 -0.202 0.000 1.865 71 A HA -0.285 4.035 4.320 0.000 0.000 0.217 71 A C 2.362 179.857 177.584 -0.149 0.000 1.191 71 A CA 2.152 54.096 52.037 -0.155 0.000 0.623 71 A CB -0.767 18.053 19.000 -0.299 0.000 0.826 71 A HN 0.456 nan 8.150 nan 0.000 0.444 72 K N 0.191 120.453 120.400 -0.230 0.000 2.020 72 K HA -0.173 4.147 4.320 0.000 0.000 0.212 72 K C 1.788 178.316 176.600 -0.119 0.000 1.050 72 K CA 2.025 58.206 56.287 -0.176 0.000 0.929 72 K CB -0.789 31.574 32.500 -0.227 0.000 0.714 72 K HN 0.561 nan 8.250 nan 0.000 0.443 73 L N -1.829 119.319 121.223 -0.124 0.000 2.362 73 L HA 0.217 4.557 4.340 0.000 0.000 0.219 73 L C 1.725 178.561 176.870 -0.056 0.000 1.134 73 L CA 1.813 56.604 54.840 -0.081 0.000 0.807 73 L CB -0.578 41.433 42.059 -0.079 0.000 0.927 73 L HN 0.078 nan 8.230 nan 0.000 0.447 74 A N -0.111 122.677 122.820 -0.054 0.000 2.348 74 A HA 0.148 4.468 4.320 0.000 0.000 0.224 74 A C 1.023 178.597 177.584 -0.018 0.000 1.227 74 A CA 0.274 52.295 52.037 -0.027 0.000 0.885 74 A CB -0.826 18.165 19.000 -0.015 0.000 0.933 74 A HN 0.624 nan 8.150 nan 0.000 0.506 75 N N -1.169 117.513 118.700 -0.029 0.000 2.705 75 N HA -0.169 4.571 4.740 0.000 0.000 0.255 75 N C -0.271 175.237 175.510 -0.002 0.000 1.008 75 N CA 0.780 53.819 53.050 -0.018 0.000 0.742 75 N CB -1.283 37.197 38.487 -0.012 0.000 0.906 75 N HN 0.765 nan 8.380 nan 0.000 0.541 76 A N 0.750 123.572 122.820 0.003 0.000 2.340 76 A HA 0.745 5.065 4.320 0.000 0.000 0.331 76 A C -2.512 175.109 177.584 0.063 0.000 1.140 76 A CA -1.550 50.505 52.037 0.030 0.000 0.801 76 A CB 1.180 20.203 19.000 0.038 0.000 1.234 76 A HN 0.255 nan 8.150 nan 0.000 0.469 77 P HA 0.295 nan 4.420 nan 0.000 0.267 77 P C -1.034 176.352 177.300 0.143 0.000 1.209 77 P CA 0.595 63.739 63.100 0.073 0.000 0.763 77 P CB 0.057 31.775 31.700 0.031 0.000 0.816 78 F N 5.397 125.335 119.950 -0.019 0.000 2.631 78 F HA 0.801 5.328 4.527 0.000 0.000 0.328 78 F C -1.195 174.609 175.800 0.008 0.000 1.067 78 F CA -1.151 56.840 58.000 -0.014 0.000 0.969 78 F CB 1.440 40.425 39.000 -0.025 0.000 1.332 78 F HN 0.185 nan 8.300 nan 0.000 0.490 79 I N 3.161 123.147 120.570 -0.973 0.000 2.739 79 I HA 0.273 4.443 4.170 0.000 0.000 0.287 79 I C -2.018 173.700 176.117 -0.666 0.000 1.558 79 I CA -0.442 60.539 61.300 -0.532 0.000 1.050 79 I CB 1.657 39.541 38.000 -0.193 0.000 1.432 79 I HN 0.685 nan 8.210 nan 0.000 0.432 80 K N 7.027 127.268 120.400 -0.265 0.000 2.203 80 K HA 0.943 5.263 4.320 0.000 0.000 0.251 80 K C -1.571 175.061 176.600 0.053 0.000 0.944 80 K CA -0.582 55.703 56.287 -0.004 0.000 0.829 80 K CB 1.987 34.634 32.500 0.246 0.000 1.125 80 K HN 0.746 nan 8.250 nan 0.000 0.430 81 V N -0.599 119.364 119.914 0.082 0.000 2.932 81 V HA 0.438 4.558 4.120 0.000 0.000 0.307 81 V C -1.076 175.052 176.094 0.056 0.000 1.147 81 V CA -1.078 61.267 62.300 0.076 0.000 0.951 81 V CB 1.571 33.488 31.823 0.158 0.000 1.031 81 V HN 0.920 nan 8.190 nan 0.000 0.426 82 E N 2.219 122.419 120.200 0.001 0.000 2.338 82 E HA 0.661 5.011 4.350 0.000 0.000 0.272 82 E C 1.112 177.729 176.600 0.028 0.000 1.029 82 E CA 0.565 56.955 56.400 -0.018 0.000 0.872 82 E CB 1.832 31.495 29.700 -0.061 0.000 1.015 82 E HN 1.008 nan 8.360 nan 0.000 0.417 83 A N 2.770 125.621 122.820 0.052 0.000 1.898 83 A HA -0.174 4.146 4.320 0.000 0.000 0.216 83 A C 1.996 179.687 177.584 0.178 0.000 1.181 83 A CA 1.977 54.104 52.037 0.150 0.000 0.620 83 A CB -0.985 18.040 19.000 0.041 0.000 0.819 83 A HN 0.776 nan 8.150 nan 0.000 0.442 84 T N -1.494 113.078 114.554 0.031 0.000 3.007 84 T HA -0.112 4.238 4.350 0.000 0.000 0.270 84 T C 1.612 176.255 174.700 -0.095 0.000 1.107 84 T CA 1.367 63.463 62.100 -0.007 0.000 1.118 84 T CB -0.362 68.483 68.868 -0.038 0.000 0.889 84 T HN 0.561 nan 8.240 nan 0.000 0.506 85 K N 0.750 120.996 120.400 -0.257 0.000 2.442 85 K HA -0.092 4.228 4.320 0.000 0.000 0.200 85 K C 0.009 176.184 176.600 -0.708 0.000 1.045 85 K CA 0.927 56.885 56.287 -0.548 0.000 0.937 85 K CB -0.316 31.681 32.500 -0.837 0.000 0.757 85 K HN 0.545 nan 8.250 nan 0.000 0.474 86 F N 0.199 120.134 119.950 -0.024 0.000 2.791 86 F HA 0.207 4.734 4.527 0.000 0.000 0.308 86 F C 0.454 176.239 175.800 -0.024 0.000 1.138 86 F CA -0.741 57.245 58.000 -0.023 0.000 1.294 86 F CB 0.367 39.352 39.000 -0.024 0.000 0.975 86 F HN -0.243 nan 8.300 nan 0.000 0.512 96 V N 3.718 123.588 119.914 -0.074 0.000 2.515 96 V HA -0.147 3.973 4.120 0.000 0.000 0.250 96 V C 1.065 177.067 176.094 -0.153 0.000 1.058 96 V CA 2.153 64.210 62.300 -0.404 0.000 1.064 96 V CB -0.082 31.387 31.823 -0.590 0.000 0.675 96 V HN 0.684 nan 8.190 nan 0.000 0.461 97 D N 0.059 120.423 120.400 -0.059 0.000 2.309 97 D HA -0.126 4.514 4.640 0.000 0.000 0.212 97 D C 2.345 178.662 176.300 0.029 0.000 0.968 97 D CA 1.482 55.472 54.000 -0.015 0.000 0.882 97 D CB -0.141 40.656 40.800 -0.005 0.000 0.918 97 D HN 0.656 nan 8.370 nan 0.000 0.503 98 S N 0.431 116.172 115.700 0.068 0.000 2.383 98 S HA -0.169 4.301 4.470 0.000 0.000 0.229 98 S C 2.203 176.860 174.600 0.095 0.000 1.030 98 S CA 0.460 58.717 58.200 0.094 0.000 1.002 98 S CB -0.607 62.677 63.200 0.141 0.000 0.829 98 S HN 0.273 nan 8.310 nan 0.000 0.467 99 I N 1.615 122.252 120.570 0.111 0.000 2.087 99 I HA -0.210 3.960 4.170 0.000 0.000 0.240 99 I C 2.201 178.355 176.117 0.063 0.000 1.054 99 I CA 1.534 62.895 61.300 0.103 0.000 1.311 99 I CB -0.477 37.582 38.000 0.099 0.000 1.024 99 I HN 0.301 nan 8.210 nan 0.000 0.402 100 I N 0.236 120.840 120.570 0.057 0.000 2.614 100 I HA -0.210 3.960 4.170 0.000 0.000 0.258 100 I C 2.508 178.654 176.117 0.048 0.000 1.189 100 I CA 1.300 62.628 61.300 0.047 0.000 1.462 100 I CB -1.457 36.575 38.000 0.052 0.000 1.092 100 I HN 0.290 nan 8.210 nan 0.000 0.442 101 R N 0.965 121.497 120.500 0.053 0.000 2.057 101 R HA -0.124 4.216 4.340 0.000 0.000 0.229 101 R C 1.923 178.263 176.300 0.067 0.000 1.136 101 R CA 1.411 57.545 56.100 0.058 0.000 0.952 101 R CB 0.032 30.361 30.300 0.049 0.000 0.848 101 R HN 0.211 nan 8.270 nan 0.000 0.430 102 D N 0.746 121.182 120.400 0.060 0.000 2.149 102 D HA -0.188 4.452 4.640 0.000 0.000 0.198 102 D C 1.840 178.169 176.300 0.048 0.000 0.990 102 D CA 0.849 54.883 54.000 0.056 0.000 0.839 102 D CB -0.233 40.597 40.800 0.050 0.000 0.948 102 D HN 0.128 nan 8.370 nan 0.000 0.460 103 L N 1.032 122.274 121.223 0.032 0.000 1.970 103 L HA -0.189 4.151 4.340 0.000 0.000 0.212 103 L C 2.257 179.145 176.870 0.029 0.000 1.071 103 L CA 1.925 56.773 54.840 0.013 0.000 0.751 103 L CB -1.134 40.917 42.059 -0.013 0.000 0.889 103 L HN -0.029 nan 8.230 nan 0.000 0.432 104 T N -0.736 113.847 114.554 0.048 0.000 2.699 104 T HA -0.226 4.124 4.350 0.000 0.000 0.268 104 T C 1.553 176.288 174.700 0.059 0.000 1.036 104 T CA 1.611 63.746 62.100 0.059 0.000 1.147 104 T CB -0.492 68.446 68.868 0.118 0.000 0.862 104 T HN 0.385 nan 8.240 nan 0.000 0.446 105 D N 0.359 120.826 120.400 0.112 0.000 2.123 105 D HA -0.073 4.567 4.640 0.000 0.000 0.196 105 D C 2.351 178.682 176.300 0.052 0.000 0.992 105 D CA 1.128 55.206 54.000 0.129 0.000 0.833 105 D CB -0.364 40.509 40.800 0.122 0.000 0.954 105 D HN 0.303 nan 8.370 nan 0.000 0.455 106 S N -0.608 115.116 115.700 0.040 0.000 2.345 106 S HA -0.102 4.368 4.470 0.000 0.000 0.220 106 S C 2.088 176.692 174.600 0.008 0.000 1.031 106 S CA 1.472 59.691 58.200 0.031 0.000 0.996 106 S CB -0.378 62.849 63.200 0.045 0.000 0.882 106 S HN 0.248 nan 8.310 nan 0.000 0.445 107 A N 1.990 124.808 122.820 -0.003 0.000 1.986 107 A HA -0.114 4.206 4.320 0.000 0.000 0.220 107 A C 2.241 179.790 177.584 -0.058 0.000 1.171 107 A CA 1.873 53.898 52.037 -0.021 0.000 0.640 107 A CB -0.738 18.249 19.000 -0.022 0.000 0.811 107 A HN 0.561 nan 8.150 nan 0.000 0.451 108 M N -0.058 119.476 119.600 -0.109 0.000 2.080 108 M HA -0.166 4.314 4.480 0.000 0.000 0.260 108 M C 1.994 178.244 176.300 -0.082 0.000 1.068 108 M CA 2.233 57.426 55.300 -0.178 0.000 1.109 108 M CB -0.913 31.494 32.600 -0.322 0.000 1.342 108 M HN 0.621 nan 8.290 nan 0.000 0.405 109 K N -0.197 120.180 120.400 -0.038 0.000 1.971 109 K HA -0.233 4.087 4.320 0.000 0.000 0.221 109 K C 1.944 178.535 176.600 -0.015 0.000 1.050 109 K CA 1.678 57.958 56.287 -0.013 0.000 0.967 109 K CB -0.513 31.990 32.500 0.005 0.000 0.733 109 K HN 0.128 nan 8.250 nan 0.000 0.445 110 L N 1.311 122.528 121.223 -0.010 0.000 2.012 110 L HA -0.297 4.043 4.340 0.000 0.000 0.236 110 L C 2.489 179.351 176.870 -0.014 0.000 1.099 110 L CA 1.753 56.588 54.840 -0.008 0.000 0.821 110 L CB -1.155 40.902 42.059 -0.003 0.000 0.918 110 L HN 0.236 nan 8.230 nan 0.000 0.445 111 V N -0.585 119.315 119.914 -0.023 0.000 2.250 111 V HA -0.398 3.722 4.120 0.000 0.000 0.253 111 V C 2.676 178.757 176.094 -0.021 0.000 1.065 111 V CA 2.366 64.651 62.300 -0.025 0.000 1.039 111 V CB -0.690 31.108 31.823 -0.042 0.000 0.647 111 V HN 0.563 nan 8.190 nan 0.000 0.446 112 R N 0.730 121.214 120.500 -0.026 0.000 2.109 112 R HA -0.222 4.118 4.340 0.000 0.000 0.227 112 R C 2.464 178.760 176.300 -0.008 0.000 1.132 112 R CA 2.375 58.465 56.100 -0.017 0.000 0.907 112 R CB -1.075 29.216 30.300 -0.016 0.000 0.825 112 R HN 0.616 nan 8.270 nan 0.000 0.432 113 Q N -0.141 119.655 119.800 -0.005 0.000 2.528 113 Q HA -0.256 4.084 4.340 0.000 0.000 0.217 113 Q C 1.645 177.644 176.000 -0.002 0.000 0.988 113 Q CA 1.826 57.628 55.803 -0.002 0.000 0.900 113 Q CB -0.028 28.710 28.738 -0.000 0.000 0.947 113 Q HN 0.679 nan 8.270 nan 0.000 0.502 114 Q N -0.421 119.376 119.800 -0.004 0.000 2.324 114 Q HA -0.065 4.275 4.340 0.000 0.000 0.207 114 Q C 1.142 177.141 176.000 -0.002 0.000 0.928 114 Q CA 0.669 56.471 55.803 -0.003 0.000 0.890 114 Q CB 0.447 29.183 28.738 -0.004 0.000 1.001 114 Q HN 0.246 nan 8.270 nan 0.000 0.517 115 E N 0.361 120.559 120.200 -0.003 0.000 2.435 115 E HA -0.067 4.283 4.350 0.000 0.000 0.195 115 E C 1.608 178.209 176.600 0.000 0.000 1.029 115 E CA 0.385 56.785 56.400 -0.001 0.000 0.865 115 E CB 0.126 29.824 29.700 -0.003 0.000 0.833 115 E HN 0.511 nan 8.360 nan 0.000 0.510 116 I N -2.230 118.340 120.570 0.000 0.000 2.400 116 I HA 0.137 4.307 4.170 0.000 0.000 0.248 116 I C 2.066 178.184 176.117 0.002 0.000 1.109 116 I CA 1.339 62.641 61.300 0.002 0.000 1.425 116 I CB -0.687 37.314 38.000 0.002 0.000 1.094 116 I HN -0.013 nan 8.210 nan 0.000 0.425 117 A N 0.886 123.706 122.820 0.002 0.000 2.168 117 A HA -0.065 4.255 4.320 0.000 0.000 0.215 117 A C 2.189 179.774 177.584 0.002 0.000 1.152 117 A CA 1.505 53.544 52.037 0.002 0.000 0.716 117 A CB -0.625 18.375 19.000 0.001 0.000 0.794 117 A HN 0.507 nan 8.150 nan 0.000 0.465 118 K N 0.994 121.395 120.400 0.002 0.000 2.116 118 K HA -0.017 4.303 4.320 0.000 0.000 0.203 118 K C -0.293 176.308 176.600 0.003 0.000 1.052 118 K CA 1.096 57.384 56.287 0.002 0.000 0.952 118 K CB -0.074 32.427 32.500 0.002 0.000 0.729 118 K HN 0.311 nan 8.250 nan 0.000 0.446 119 N N 1.580 120.282 118.700 0.003 0.000 2.609 119 N HA 0.139 4.879 4.740 0.000 0.000 0.234 119 N C -0.438 175.074 175.510 0.003 0.000 1.001 119 N CA -0.075 52.977 53.050 0.003 0.000 0.926 119 N CB 1.443 39.932 38.487 0.003 0.000 1.130 119 N HN 0.195 nan 8.380 nan 0.000 0.510 120 R N 0.329 120.831 120.500 0.003 0.000 2.541 120 R HA 0.349 4.689 4.340 0.000 0.000 0.332 120 R C -0.355 175.947 176.300 0.003 0.000 0.951 120 R CA -0.064 56.038 56.100 0.003 0.000 1.136 120 R CB 0.756 31.057 30.300 0.003 0.000 1.449 120 R HN 0.490 nan 8.270 nan 0.000 0.531 237 P HA 0.036 nan 4.420 nan 0.000 0.217 237 P C 0.998 178.312 177.300 0.023 0.000 1.154 237 P CA 0.533 63.645 63.100 0.021 0.000 0.841 237 P CB 0.420 32.137 31.700 0.028 0.000 0.788 238 E N 0.098 120.312 120.200 0.022 0.000 2.086 238 E HA -0.263 4.087 4.350 0.000 0.000 0.200 238 E C 1.997 178.609 176.600 0.020 0.000 1.012 238 E CA 1.390 57.804 56.400 0.024 0.000 0.812 238 E CB -0.478 29.234 29.700 0.019 0.000 0.743 238 E HN 0.494 nan 8.360 nan 0.000 0.453 239 E N 0.194 120.402 120.200 0.013 0.000 2.072 239 E HA -0.172 4.178 4.350 0.000 0.000 0.191 239 E C 2.205 178.808 176.600 0.004 0.000 0.985 239 E CA 0.464 56.870 56.400 0.009 0.000 0.801 239 E CB -0.081 29.623 29.700 0.007 0.000 0.750 239 E HN 0.038 nan 8.360 nan 0.000 0.452 240 L N 1.734 122.958 121.223 0.002 0.000 1.934 240 L HA -0.301 4.039 4.340 0.000 0.000 0.227 240 L C 2.151 179.007 176.870 -0.024 0.000 1.084 240 L CA 2.274 57.107 54.840 -0.012 0.000 0.790 240 L CB -0.624 41.429 42.059 -0.010 0.000 0.896 240 L HN 0.036 nan 8.230 nan 0.000 0.437 241 K N -1.185 119.206 120.400 -0.015 0.000 2.049 241 K HA -0.371 3.949 4.320 0.000 0.000 0.219 241 K C 2.108 178.704 176.600 -0.006 0.000 1.056 241 K CA 2.243 58.520 56.287 -0.017 0.000 0.946 241 K CB -0.547 31.996 32.500 0.073 0.000 0.723 241 K HN 0.382 nan 8.250 nan 0.000 0.453 242 Q N 1.285 121.094 119.800 0.014 0.000 2.197 242 Q HA -0.220 4.120 4.340 0.000 0.000 0.211 242 Q C 1.623 177.628 176.000 0.007 0.000 0.993 242 Q CA 1.959 57.772 55.803 0.016 0.000 0.883 242 Q CB -0.027 28.720 28.738 0.016 0.000 0.916 242 Q HN 0.268 nan 8.270 nan 0.000 0.418 243 K N -1.101 119.296 120.400 -0.005 0.000 2.007 243 K HA 0.030 4.350 4.320 0.000 0.000 0.206 243 K C 2.066 178.656 176.600 -0.017 0.000 1.047 243 K CA 0.883 57.166 56.287 -0.007 0.000 0.937 243 K CB -0.334 32.160 32.500 -0.010 0.000 0.718 243 K HN 0.268 nan 8.250 nan 0.000 0.438 244 A N 1.728 124.520 122.820 -0.047 0.000 1.958 244 A HA -0.220 4.100 4.320 0.000 0.000 0.221 244 A C 2.092 179.655 177.584 -0.035 0.000 1.178 244 A CA 1.580 53.575 52.037 -0.069 0.000 0.642 244 A CB -0.832 18.066 19.000 -0.169 0.000 0.816 244 A HN 0.228 nan 8.150 nan 0.000 0.453 245 I N -0.339 120.222 120.570 -0.015 0.000 2.099 245 I HA -0.267 3.903 4.170 0.000 0.000 0.239 245 I C 2.115 178.247 176.117 0.024 0.000 1.066 245 I CA 1.695 63.006 61.300 0.018 0.000 1.324 245 I CB -0.661 37.359 38.000 0.034 0.000 1.037 245 I HN 0.239 nan 8.210 nan 0.000 0.401 246 D N 1.226 121.640 120.400 0.023 0.000 2.092 246 D HA -0.194 4.446 4.640 0.000 0.000 0.193 246 D C 2.273 178.588 176.300 0.026 0.000 0.994 246 D CA 1.790 55.809 54.000 0.032 0.000 0.828 246 D CB -0.407 40.409 40.800 0.026 0.000 0.963 246 D HN 0.357 nan 8.370 nan 0.000 0.450 247 A N 0.608 123.435 122.820 0.012 0.000 1.940 247 A HA -0.227 4.093 4.320 0.000 0.000 0.221 247 A C 2.561 180.152 177.584 0.011 0.000 1.190 247 A CA 1.943 53.985 52.037 0.008 0.000 0.647 247 A CB -0.841 18.157 19.000 -0.004 0.000 0.821 247 A HN 0.188 nan 8.150 nan 0.000 0.457 248 V N -0.533 119.388 119.914 0.010 0.000 2.256 248 V HA -0.203 3.917 4.120 0.000 0.000 0.240 248 V C 2.357 178.461 176.094 0.018 0.000 1.036 248 V CA 1.960 64.265 62.300 0.009 0.000 1.008 248 V CB -0.896 30.935 31.823 0.012 0.000 0.648 248 V HN 0.627 nan 8.190 nan 0.000 0.453 249 E N -0.330 119.892 120.200 0.037 0.000 2.147 249 E HA -0.294 4.056 4.350 0.000 0.000 0.199 249 E C 2.323 178.972 176.600 0.082 0.000 1.005 249 E CA 1.501 57.940 56.400 0.065 0.000 0.810 249 E CB -0.063 29.688 29.700 0.085 0.000 0.736 249 E HN 0.535 nan 8.360 nan 0.000 0.460 250 Q N -0.179 119.654 119.800 0.054 0.000 2.107 250 Q HA 0.017 4.357 4.340 0.000 0.000 0.195 250 Q C 0.746 176.755 176.000 0.016 0.000 0.964 250 Q CA 0.837 56.660 55.803 0.034 0.000 0.833 250 Q CB 0.203 28.956 28.738 0.026 0.000 0.910 250 Q HN 0.325 nan 8.270 nan 0.000 0.465 251 N N 0.443 119.152 118.700 0.015 0.000 2.644 251 N HA 0.269 5.009 4.740 0.000 0.000 0.313 251 N C -0.273 175.241 175.510 0.006 0.000 1.863 251 N CA -0.015 53.042 53.050 0.011 0.000 0.918 251 N CB 1.062 39.561 38.487 0.020 0.000 1.320 251 N HN -0.036 nan 8.380 nan 0.000 0.490 252 G N 0.674 109.462 108.800 -0.020 0.000 2.377 252 G HA2 0.554 4.514 3.960 0.000 0.000 0.299 252 G HA3 0.554 4.514 3.960 0.000 0.000 0.299 252 G C -0.199 174.650 174.900 -0.086 0.000 1.150 252 G CA -0.365 44.708 45.100 -0.044 0.000 0.847 252 G HN 0.203 nan 8.290 nan 0.000 0.501 253 I N 1.639 122.191 120.570 -0.031 0.000 2.433 253 I HA 0.373 4.543 4.170 0.000 0.000 0.292 253 I C -0.452 175.558 176.117 -0.177 0.000 1.001 253 I CA -1.163 60.127 61.300 -0.017 0.000 1.119 253 I CB 1.379 39.540 38.000 0.267 0.000 1.289 253 I HN 0.053 nan 8.210 nan 0.000 0.438 254 V N 6.521 126.264 119.914 -0.284 0.000 2.407 254 V HA 0.347 4.467 4.120 0.000 0.000 0.291 254 V C -0.733 175.337 176.094 -0.040 0.000 1.018 254 V CA -0.620 61.511 62.300 -0.281 0.000 0.842 254 V CB 2.034 33.643 31.823 -0.357 0.000 0.996 254 V HN 0.510 nan 8.190 nan 0.000 0.426 255 F N 6.519 126.303 119.950 -0.277 0.000 2.404 255 F HA 0.622 5.149 4.527 0.000 0.000 0.354 255 F C -0.067 175.740 175.800 0.010 0.000 1.122 255 F CA -0.815 57.151 58.000 -0.056 0.000 1.080 255 F CB 0.935 39.935 39.000 -0.000 0.000 1.131 255 F HN 0.352 nan 8.300 nan 0.000 0.471 256 I N 5.994 126.324 120.570 -0.400 0.000 2.337 256 I HA 0.144 4.314 4.170 0.000 0.000 0.285 256 I C -0.349 175.477 176.117 -0.485 0.000 1.041 256 I CA -0.581 60.557 61.300 -0.270 0.000 1.199 256 I CB 0.581 38.525 38.000 -0.094 0.000 1.370 256 I HN 0.498 nan 8.210 nan 0.000 0.470 257 D N 5.161 125.331 120.400 -0.383 0.000 2.344 257 D HA 0.055 4.695 4.640 0.000 0.000 0.244 257 D C 0.296 176.511 176.300 -0.141 0.000 1.134 257 D CA 0.239 54.069 54.000 -0.283 0.000 0.930 257 D CB 0.729 41.516 40.800 -0.022 0.000 1.175 257 D HN 0.433 nan 8.370 nan 0.000 0.437 258 E N 0.855 120.990 120.200 -0.109 0.000 2.103 258 E HA -0.260 4.090 4.350 0.000 0.000 0.186 258 E C 0.813 177.330 176.600 -0.138 0.000 1.392 258 E CA -0.088 56.242 56.400 -0.118 0.000 0.691 258 E CB -0.882 28.767 29.700 -0.084 0.000 1.068 258 E HN 0.458 nan 8.360 nan 0.000 0.328 259 I N 0.842 121.327 120.570 -0.141 0.000 2.928 259 I HA -0.172 3.998 4.170 0.000 0.000 0.266 259 I C 1.975 177.978 176.117 -0.190 0.000 1.234 259 I CA 1.059 62.297 61.300 -0.103 0.000 1.483 259 I CB 0.088 38.067 38.000 -0.035 0.000 1.097 259 I HN 0.296 nan 8.210 nan 0.000 0.455 260 D N 0.413 120.552 120.400 -0.434 0.000 2.348 260 D HA -0.191 4.449 4.640 0.000 0.000 0.216 260 D C 1.578 177.637 176.300 -0.401 0.000 0.970 260 D CA 0.693 54.211 54.000 -0.803 0.000 0.889 260 D CB -0.168 39.666 40.800 -1.609 0.000 0.912 260 D HN 0.259 nan 8.370 nan 0.000 0.524 261 K N 0.911 121.164 120.400 -0.244 0.000 2.137 261 K HA 0.070 4.390 4.320 0.000 0.000 0.202 261 K C 2.033 178.575 176.600 -0.097 0.000 1.052 261 K CA 0.340 56.538 56.287 -0.148 0.000 0.961 261 K CB -0.071 32.365 32.500 -0.107 0.000 0.741 261 K HN 0.438 nan 8.250 nan 0.000 0.452 262 I N -0.958 119.566 120.570 -0.077 0.000 3.780 262 I HA 0.092 4.262 4.170 0.000 0.000 0.312 262 I C 0.583 176.679 176.117 -0.036 0.000 1.377 262 I CA -0.435 60.842 61.300 -0.039 0.000 1.224 262 I CB -0.499 37.494 38.000 -0.012 0.000 1.110 262 I HN -0.140 nan 8.210 nan 0.000 0.418 263 C N 1.475 120.744 119.300 -0.051 0.000 2.534 263 C HA 0.512 4.972 4.460 0.000 0.000 0.398 263 C C 0.570 175.551 174.990 -0.015 0.000 1.609 263 C CA -0.331 58.674 59.018 -0.021 0.000 1.916 263 C CB 1.273 28.995 27.740 -0.029 0.000 1.954 263 C HN 0.525 nan 8.230 nan 0.000 0.508 264 K N 0.850 121.252 120.400 0.002 0.000 2.123 264 K HA 0.716 5.036 4.320 0.000 0.000 0.248 264 K C -0.826 175.774 176.600 -0.000 0.000 0.969 264 K CA -0.259 56.028 56.287 -0.001 0.000 0.882 264 K CB 1.084 33.586 32.500 0.005 0.000 1.080 264 K HN 0.776 nan 8.250 nan 0.000 0.441 271 A N -0.229 122.586 122.820 -0.007 0.000 3.413 271 A HA -0.217 4.103 4.320 0.000 0.000 0.268 271 A C 1.451 179.030 177.584 -0.008 0.000 1.128 271 A CA 2.445 54.478 52.037 -0.008 0.000 1.062 271 A CB -1.607 17.388 19.000 -0.009 0.000 1.121 271 A HN 1.194 nan 8.150 nan 0.000 0.895 272 D N -0.363 120.032 120.400 -0.008 0.000 2.324 272 D HA 0.043 4.683 4.640 0.000 0.000 0.212 272 D C 1.821 178.116 176.300 -0.008 0.000 0.984 272 D CA 1.514 55.509 54.000 -0.009 0.000 0.885 272 D CB -0.023 40.771 40.800 -0.009 0.000 0.996 272 D HN 0.915 nan 8.370 nan 0.000 0.505 273 V N -0.616 119.294 119.914 -0.007 0.000 3.141 273 V HA 0.001 4.121 4.120 0.000 0.000 0.265 273 V C 2.016 178.107 176.094 -0.006 0.000 1.126 273 V CA 1.143 63.439 62.300 -0.007 0.000 1.141 273 V CB -0.506 31.312 31.823 -0.007 0.000 0.743 273 V HN -0.018 nan 8.190 nan 0.000 0.492 274 S N 0.311 116.008 115.700 -0.004 0.000 2.436 274 S HA 0.068 4.539 4.470 0.000 0.000 0.228 274 S C 2.049 176.651 174.600 0.004 0.000 1.014 274 S CA 1.225 59.425 58.200 0.001 0.000 0.950 274 S CB -0.126 63.074 63.200 0.000 0.000 0.784 274 S HN 0.679 nan 8.310 nan 0.000 0.504 275 R N 1.081 121.580 120.500 -0.001 0.000 2.087 275 R HA 0.163 4.503 4.340 0.000 0.000 0.213 275 R C 1.999 178.295 176.300 -0.006 0.000 1.137 275 R CA 0.566 56.665 56.100 -0.001 0.000 1.022 275 R CB -0.225 30.069 30.300 -0.009 0.000 0.920 275 R HN 0.336 nan 8.270 nan 0.000 0.451 276 E N 0.574 120.768 120.200 -0.009 0.000 2.526 276 E HA -0.116 4.234 4.350 0.000 0.000 0.205 276 E C 1.178 177.768 176.600 -0.017 0.000 1.104 276 E CA 0.667 57.060 56.400 -0.012 0.000 0.899 276 E CB 0.027 29.721 29.700 -0.010 0.000 0.838 276 E HN 0.440 nan 8.360 nan 0.000 0.564 277 G N -0.521 108.271 108.800 -0.014 0.000 2.641 277 G HA2 -0.095 3.865 3.960 0.000 0.000 0.207 277 G HA3 -0.095 3.865 3.960 0.000 0.000 0.207 277 G C 1.467 176.350 174.900 -0.029 0.000 1.137 277 G CA 0.297 45.385 45.100 -0.019 0.000 0.824 277 G HN 0.215 nan 8.290 nan 0.000 0.547 278 V N 1.308 121.212 119.914 -0.016 0.000 2.380 278 V HA -0.322 3.798 4.120 0.000 0.000 0.251 278 V C 2.811 178.859 176.094 -0.077 0.000 1.063 278 V CA 2.238 64.519 62.300 -0.031 0.000 1.055 278 V CB -0.840 31.000 31.823 0.027 0.000 0.657 278 V HN 0.400 nan 8.190 nan 0.000 0.455 279 Q N -0.022 119.743 119.800 -0.058 0.000 1.975 279 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 279 Q C 2.530 178.475 176.000 -0.091 0.000 0.990 279 Q CA 1.648 57.407 55.803 -0.073 0.000 0.845 279 Q CB -0.378 28.331 28.738 -0.048 0.000 0.913 279 Q HN 0.529 nan 8.270 nan 0.000 0.420 280 R N 0.911 121.368 120.500 -0.071 0.000 2.226 280 R HA -0.157 4.183 4.340 0.000 0.000 0.246 280 R C 1.456 177.701 176.300 -0.092 0.000 1.161 280 R CA 1.183 57.239 56.100 -0.072 0.000 0.997 280 R CB -0.365 29.904 30.300 -0.052 0.000 0.870 280 R HN 0.465 nan 8.270 nan 0.000 0.465 281 D N 0.399 120.734 120.400 -0.108 0.000 2.194 281 D HA -0.028 4.612 4.640 0.000 0.000 0.204 281 D C 1.983 178.171 176.300 -0.187 0.000 0.964 281 D CA 0.659 54.576 54.000 -0.138 0.000 0.846 281 D CB 0.133 40.844 40.800 -0.149 0.000 0.962 281 D HN 0.206 nan 8.370 nan 0.000 0.490 282 L N 0.667 121.766 121.223 -0.208 0.000 2.313 282 L HA -0.037 4.303 4.340 0.000 0.000 0.214 282 L C 2.468 179.194 176.870 -0.240 0.000 1.119 282 L CA 0.079 54.768 54.840 -0.251 0.000 0.809 282 L CB -0.163 41.744 42.059 -0.254 0.000 0.933 282 L HN 0.007 nan 8.230 nan 0.000 0.449 283 L N 0.327 121.439 121.223 -0.185 0.000 1.976 283 L HA -0.253 4.087 4.340 0.000 0.000 0.223 283 L C -0.106 176.666 176.870 -0.162 0.000 1.081 283 L CA 2.078 56.819 54.840 -0.166 0.000 0.784 283 L CB -1.814 40.175 42.059 -0.116 0.000 0.896 283 L HN 0.195 nan 8.230 nan 0.000 0.438 284 P HA -0.229 nan 4.420 nan 0.000 0.218 284 P C 1.534 178.775 177.300 -0.098 0.000 1.152 284 P CA 1.486 64.528 63.100 -0.097 0.000 0.857 284 P CB 0.055 31.706 31.700 -0.081 0.000 0.787 285 L N -1.501 119.640 121.223 -0.137 0.000 1.982 285 L HA -0.120 4.220 4.340 0.000 0.000 0.206 285 L C 2.539 179.297 176.870 -0.186 0.000 1.078 285 L CA 1.593 56.377 54.840 -0.092 0.000 0.749 285 L CB -1.631 40.372 42.059 -0.094 0.000 0.894 285 L HN -0.187 nan 8.230 nan 0.000 0.436 286 V N -0.272 119.303 119.914 -0.565 0.000 2.231 286 V HA -0.386 3.734 4.120 0.000 0.000 0.250 286 V C 2.484 178.453 176.094 -0.207 0.000 1.058 286 V CA 2.146 64.052 62.300 -0.657 0.000 1.022 286 V CB -0.501 30.964 31.823 -0.597 0.000 0.640 286 V HN 0.516 nan 8.190 nan 0.000 0.445 287 E N -0.410 119.691 120.200 -0.165 0.000 2.401 287 E HA 0.073 4.423 4.350 0.000 0.000 0.199 287 E C 0.937 177.500 176.600 -0.062 0.000 1.023 287 E CA 0.527 56.871 56.400 -0.093 0.000 0.859 287 E CB -0.116 29.531 29.700 -0.088 0.000 0.780 287 E HN 0.733 nan 8.360 nan 0.000 0.523 288 G N 0.788 109.558 108.800 -0.049 0.000 3.391 288 G HA2 -0.125 3.835 3.960 0.000 0.000 0.683 288 G HA3 -0.125 3.835 3.960 0.000 0.000 0.683 288 G C -0.269 174.608 174.900 -0.037 0.000 1.071 288 G CA 0.025 45.102 45.100 -0.038 0.000 0.904 288 G HN 0.303 nan 8.290 nan 0.000 0.452 289 S N 0.211 115.898 115.700 -0.021 0.000 2.790 289 S HA 0.920 5.390 4.470 0.000 0.000 0.292 289 S C -0.284 174.315 174.600 -0.002 0.000 1.197 289 S CA -0.018 58.172 58.200 -0.017 0.000 0.851 289 S CB 2.175 65.361 63.200 -0.023 0.000 1.217 289 S HN 1.330 nan 8.310 nan 0.000 0.526 290 T N 1.083 115.637 114.554 0.001 0.000 2.887 290 T HA 0.792 5.142 4.350 0.000 0.000 0.288 290 T C -0.690 174.016 174.700 0.010 0.000 1.021 290 T CA -0.451 61.656 62.100 0.011 0.000 1.000 290 T CB 1.369 70.243 68.868 0.011 0.000 1.034 290 T HN 1.613 nan 8.240 nan 0.000 0.467 291 V N -0.392 119.533 119.914 0.018 0.000 2.760 291 V HA 0.828 4.948 4.120 0.000 0.000 0.309 291 V C -0.182 175.924 176.094 0.021 0.000 1.077 291 V CA -0.865 61.444 62.300 0.016 0.000 0.910 291 V CB 1.932 33.766 31.823 0.018 0.000 1.008 291 V HN 0.850 nan 8.190 nan 0.000 0.424 292 S N 3.773 119.482 115.700 0.015 0.000 2.474 292 S HA 0.639 5.109 4.470 0.000 0.000 0.276 292 S C 0.279 174.887 174.600 0.015 0.000 1.227 292 S CA 0.392 58.601 58.200 0.015 0.000 1.050 292 S CB -0.027 63.177 63.200 0.006 0.000 0.939 292 S HN 1.631 nan 8.310 nan 0.000 0.490 293 T N 1.483 116.050 114.554 0.022 0.000 2.932 293 T HA 0.431 4.781 4.350 0.000 0.000 0.289 293 T C 0.793 175.472 174.700 -0.035 0.000 1.039 293 T CA -1.061 61.050 62.100 0.018 0.000 1.024 293 T CB 1.254 70.169 68.868 0.078 0.000 1.090 293 T HN 0.694 nan 8.240 nan 0.000 0.496 294 K N -0.068 120.251 120.400 -0.134 0.000 2.633 294 K HA -0.083 4.237 4.320 0.000 0.000 0.193 294 K C 0.447 176.812 176.600 -0.392 0.000 1.033 294 K CA 0.900 57.031 56.287 -0.260 0.000 0.980 294 K CB -0.349 31.952 32.500 -0.332 0.000 0.800 294 K HN 0.660 nan 8.250 nan 0.000 0.493 295 H N -0.568 118.510 119.070 0.013 0.000 3.170 295 H HA 0.263 4.819 4.556 0.000 0.000 0.264 295 H C 0.919 176.255 175.328 0.013 0.000 1.113 295 H CA 0.573 56.629 56.048 0.013 0.000 1.194 295 H CB 1.545 31.316 29.762 0.015 0.000 1.553 295 H HN 0.469 nan 8.280 nan 0.000 0.538 296 G N 0.829 109.683 108.800 0.090 0.000 2.270 296 G HA2 -0.053 3.907 3.960 0.000 0.000 0.268 296 G HA3 -0.053 3.907 3.960 0.000 0.000 0.268 296 G C -1.185 173.747 174.900 0.053 0.000 1.312 296 G CA -0.852 44.285 45.100 0.062 0.000 1.050 296 G HN -0.050 nan 8.290 nan 0.000 0.474 297 M N 1.423 121.050 119.600 0.045 0.000 2.157 297 M HA 0.567 5.047 4.480 0.000 0.000 0.354 297 M C 0.484 176.811 176.300 0.045 0.000 1.170 297 M CA -0.797 54.526 55.300 0.039 0.000 1.060 297 M CB 0.373 32.990 32.600 0.029 0.000 1.615 297 M HN 1.277 nan 8.290 nan 0.000 0.460 298 V N 1.656 121.597 119.914 0.045 0.000 2.715 298 V HA 0.677 4.797 4.120 0.000 0.000 0.310 298 V C -0.494 175.624 176.094 0.041 0.000 1.054 298 V CA -0.958 61.370 62.300 0.047 0.000 0.928 298 V CB 2.226 34.079 31.823 0.050 0.000 1.007 298 V HN 0.805 nan 8.190 nan 0.000 0.437 299 K N 2.393 122.819 120.400 0.043 0.000 2.339 299 K HA 0.361 4.681 4.320 0.000 0.000 0.264 299 K C 0.900 177.517 176.600 0.027 0.000 0.986 299 K CA 0.111 56.416 56.287 0.030 0.000 0.866 299 K CB 1.739 34.256 32.500 0.028 0.000 1.103 299 K HN 0.947 nan 8.250 nan 0.000 0.441 300 T N -1.384 113.194 114.554 0.040 0.000 3.155 300 T HA -0.112 4.238 4.350 0.000 0.000 0.264 300 T C 0.893 175.632 174.700 0.065 0.000 1.160 300 T CA 1.010 63.164 62.100 0.090 0.000 1.075 300 T CB -0.216 68.743 68.868 0.150 0.000 0.921 300 T HN 0.445 nan 8.240 nan 0.000 0.533 301 D N 1.385 121.753 120.400 -0.053 0.000 2.154 301 D HA -0.186 4.454 4.640 0.000 0.000 0.190 301 D C 1.577 177.735 176.300 -0.237 0.000 1.003 301 D CA 1.477 55.346 54.000 -0.219 0.000 0.849 301 D CB -0.129 40.409 40.800 -0.437 0.000 0.942 301 D HN 0.527 nan 8.370 nan 0.000 0.446 302 H N -0.767 118.295 119.070 -0.013 0.000 2.542 302 H HA 0.179 4.735 4.556 0.000 0.000 0.283 302 H C 0.161 175.474 175.328 -0.026 0.000 1.059 302 H CA -0.340 55.690 56.048 -0.031 0.000 1.162 302 H CB 0.154 29.869 29.762 -0.078 0.000 1.539 302 H HN 0.102 nan 8.280 nan 0.000 0.543 303 I N 2.052 122.659 120.570 0.062 0.000 2.692 303 I HA -0.093 4.077 4.170 0.000 0.000 0.284 303 I C 0.682 176.686 176.117 -0.188 0.000 1.159 303 I CA -0.512 60.706 61.300 -0.138 0.000 1.423 303 I CB 0.473 38.261 38.000 -0.354 0.000 1.380 303 I HN 0.027 nan 8.210 nan 0.000 0.580 304 L N 7.696 128.794 121.223 -0.208 0.000 2.276 304 L HA 0.430 4.770 4.340 0.000 0.000 0.286 304 L C -1.076 175.641 176.870 -0.255 0.000 1.061 304 L CA 0.305 55.086 54.840 -0.097 0.000 0.807 304 L CB 0.231 42.286 42.059 -0.007 0.000 1.177 304 L HN 0.207 nan 8.230 nan 0.000 0.429 305 F N 5.892 125.876 119.950 0.056 0.000 2.436 305 F HA 0.556 5.083 4.527 0.000 0.000 0.340 305 F C 0.053 175.897 175.800 0.073 0.000 1.113 305 F CA -0.371 57.657 58.000 0.047 0.000 1.022 305 F CB 1.381 40.387 39.000 0.009 0.000 1.128 305 F HN 0.288 nan 8.300 nan 0.000 0.466 306 I N 3.486 124.214 120.570 0.265 0.000 2.410 306 I HA 0.552 4.722 4.170 0.000 0.000 0.286 306 I C -0.374 175.800 176.117 0.095 0.000 1.009 306 I CA -0.627 60.826 61.300 0.255 0.000 1.111 306 I CB 1.426 39.683 38.000 0.429 0.000 1.262 306 I HN 0.657 nan 8.210 nan 0.000 0.443 307 A N 4.837 127.681 122.820 0.040 0.000 2.312 307 A HA 0.870 5.190 4.320 0.000 0.000 0.328 307 A C -0.159 177.387 177.584 -0.065 0.000 1.158 307 A CA -0.392 51.591 52.037 -0.091 0.000 0.821 307 A CB 1.312 20.311 19.000 -0.001 0.000 1.170 307 A HN 0.702 nan 8.150 nan 0.000 0.490 308 S N 0.287 115.889 115.700 -0.164 0.000 2.595 308 S HA 0.939 5.409 4.470 0.000 0.000 0.281 308 S C -0.371 174.262 174.600 0.056 0.000 1.117 308 S CA -0.066 58.144 58.200 0.017 0.000 0.873 308 S CB 1.771 64.998 63.200 0.046 0.000 1.108 308 S HN 2.353 nan 8.310 nan 0.000 0.477 309 G N -0.455 108.446 108.800 0.167 0.000 2.556 309 G HA2 0.650 4.610 3.960 0.000 0.000 0.294 309 G HA3 0.650 4.610 3.960 0.000 0.000 0.294 309 G C 0.194 175.190 174.900 0.161 0.000 1.516 309 G CA -0.120 44.993 45.100 0.021 0.000 0.824 309 G HN 1.235 nan 8.290 nan 0.000 0.535 310 A N 0.239 123.055 122.820 -0.007 0.000 1.874 310 A HA 0.529 4.849 4.320 0.000 0.000 0.214 310 A C 1.084 178.794 177.584 0.211 0.000 1.189 310 A CA 1.400 53.488 52.037 0.085 0.000 0.615 310 A CB -0.629 18.375 19.000 0.008 0.000 0.830 310 A HN 1.618 nan 8.150 nan 0.000 0.443 311 F N -0.707 119.245 119.950 0.003 0.000 2.985 311 F HA -0.264 4.263 4.527 0.000 0.000 0.303 311 F C 1.399 177.199 175.800 0.001 0.000 0.976 311 F CA 0.924 58.924 58.000 0.000 0.000 1.013 311 F CB -2.079 36.922 39.000 0.001 0.000 1.060 311 F HN 0.589 nan 8.300 nan 0.000 0.780 312 Q N -1.171 118.674 119.800 0.076 0.000 2.302 312 Q HA 0.069 4.409 4.340 0.000 0.000 0.202 312 Q C 1.783 177.813 176.000 0.050 0.000 0.936 312 Q CA 1.470 57.310 55.803 0.061 0.000 0.886 312 Q CB -0.041 28.713 28.738 0.027 0.000 0.986 312 Q HN 0.580 nan 8.270 nan 0.000 0.487 313 V N -2.158 117.777 119.914 0.035 0.000 2.908 313 V HA 0.429 4.549 4.120 0.000 0.000 0.240 313 V C 1.043 177.171 176.094 0.056 0.000 1.117 313 V CA 0.168 62.485 62.300 0.028 0.000 1.133 313 V CB -0.209 31.613 31.823 -0.001 0.000 0.857 313 V HN 0.250 nan 8.190 nan 0.000 0.478 314 A N 0.833 123.702 122.820 0.080 0.000 2.294 314 A HA 0.818 5.138 4.320 0.000 0.000 0.330 314 A C -0.030 177.752 177.584 0.329 0.000 1.133 314 A CA -0.737 51.391 52.037 0.151 0.000 0.836 314 A CB 0.819 19.883 19.000 0.107 0.000 1.190 314 A HN 0.528 nan 8.150 nan 0.000 0.492 315 R N 1.072 121.712 120.500 0.234 0.000 2.598 315 R HA 0.423 4.763 4.340 0.000 0.000 0.279 315 R C -2.132 174.223 176.300 0.092 0.000 0.984 315 R CA -1.633 54.541 56.100 0.124 0.000 0.999 315 R CB 0.722 31.042 30.300 0.033 0.000 1.114 315 R HN 0.390 nan 8.270 nan 0.000 0.493 316 P HA -0.142 nan 4.420 nan 0.000 0.220 316 P C 0.379 177.645 177.300 -0.057 0.000 1.148 316 P CA 1.113 64.018 63.100 -0.325 0.000 0.803 316 P CB 0.236 31.559 31.700 -0.628 0.000 0.782 317 S N -1.808 113.854 115.700 -0.063 0.000 2.894 317 S HA -0.053 4.417 4.470 0.000 0.000 0.231 317 S C 0.846 175.453 174.600 0.013 0.000 0.971 317 S CA 0.667 58.852 58.200 -0.025 0.000 1.005 317 S CB -0.960 62.222 63.200 -0.030 0.000 0.799 317 S HN 0.040 nan 8.310 nan 0.000 0.527 318 D N 0.280 120.711 120.400 0.051 0.000 2.469 318 D HA 0.369 5.009 4.640 0.000 0.000 0.213 318 D C 0.254 176.589 176.300 0.059 0.000 1.135 318 D CA -0.125 53.912 54.000 0.061 0.000 0.834 318 D CB 0.298 41.151 40.800 0.090 0.000 1.009 318 D HN 0.389 nan 8.370 nan 0.000 0.507 319 L N 0.951 122.212 121.223 0.064 0.000 2.479 319 L HA 0.360 4.700 4.340 0.000 0.000 0.249 319 L C 0.915 177.794 176.870 0.014 0.000 1.178 319 L CA -1.047 53.820 54.840 0.046 0.000 0.811 319 L CB 0.442 42.532 42.059 0.052 0.000 1.187 319 L HN -0.024 nan 8.230 nan 0.000 0.480 320 I N -2.223 118.346 120.570 -0.002 0.000 2.648 320 I HA 0.126 4.296 4.170 0.000 0.000 0.284 320 I C -1.912 174.194 176.117 -0.018 0.000 1.153 320 I CA -1.531 59.761 61.300 -0.013 0.000 1.426 320 I CB 0.188 38.173 38.000 -0.024 0.000 1.381 320 I HN 0.367 nan 8.210 nan 0.000 0.571 321 P HA -0.198 nan 4.420 nan 0.000 0.216 321 P C 1.191 178.475 177.300 -0.027 0.000 1.157 321 P CA 1.618 64.706 63.100 -0.020 0.000 0.880 321 P CB 0.170 31.860 31.700 -0.017 0.000 0.791 322 E N -0.934 119.247 120.200 -0.031 0.000 2.086 322 E HA -0.224 4.126 4.350 0.000 0.000 0.205 322 E C 1.862 178.433 176.600 -0.048 0.000 1.027 322 E CA 1.295 57.671 56.400 -0.040 0.000 0.830 322 E CB -1.272 28.401 29.700 -0.045 0.000 0.751 322 E HN 0.145 nan 8.360 nan 0.000 0.456 323 L N 0.439 121.631 121.223 -0.052 0.000 2.068 323 L HA -0.088 4.252 4.340 0.000 0.000 0.204 323 L C 2.314 179.158 176.870 -0.044 0.000 1.076 323 L CA 1.743 56.546 54.840 -0.062 0.000 0.753 323 L CB -0.558 41.462 42.059 -0.064 0.000 0.910 323 L HN 0.149 nan 8.230 nan 0.000 0.439 324 Q N -0.788 118.994 119.800 -0.030 0.000 2.389 324 Q HA -0.197 4.143 4.340 0.000 0.000 0.213 324 Q C 1.539 177.523 176.000 -0.027 0.000 0.989 324 Q CA 1.556 57.344 55.803 -0.025 0.000 0.891 324 Q CB -0.271 28.454 28.738 -0.021 0.000 0.923 324 Q HN 0.638 nan 8.270 nan 0.000 0.455 325 G N -0.991 107.793 108.800 -0.028 0.000 2.939 325 G HA2 0.025 3.985 3.960 0.000 0.000 0.216 325 G HA3 0.025 3.985 3.960 0.000 0.000 0.216 325 G C 1.099 175.986 174.900 -0.021 0.000 1.125 325 G CA -0.359 44.727 45.100 -0.023 0.000 0.766 325 G HN 0.084 nan 8.290 nan 0.000 0.541 326 R N 0.071 120.552 120.500 -0.031 0.000 2.317 326 R HA 0.288 4.628 4.340 0.000 0.000 0.208 326 R C -0.001 176.290 176.300 -0.014 0.000 0.914 326 R CA 0.028 56.109 56.100 -0.030 0.000 1.060 326 R CB 0.169 30.430 30.300 -0.065 0.000 1.015 326 R HN 0.275 nan 8.270 nan 0.000 0.498 327 L N 1.723 122.938 121.223 -0.013 0.000 2.502 327 L HA 0.273 4.613 4.340 0.000 0.000 0.247 327 L C -1.869 175.000 176.870 -0.001 0.000 1.180 327 L CA -1.531 53.311 54.840 0.003 0.000 0.956 327 L CB 1.518 43.575 42.059 -0.004 0.000 1.282 327 L HN -0.200 nan 8.230 nan 0.000 0.470 328 P HA -0.099 nan 4.420 nan 0.000 0.213 328 P C 0.667 177.970 177.300 0.004 0.000 1.170 328 P CA 1.048 64.152 63.100 0.006 0.000 0.893 328 P CB 0.391 32.101 31.700 0.016 0.000 0.784 329 I N 1.066 121.647 120.570 0.017 0.000 2.421 329 I HA 0.078 4.248 4.170 0.000 0.000 0.291 329 I C 0.504 176.626 176.117 0.009 0.000 1.089 329 I CA -0.279 61.032 61.300 0.018 0.000 1.354 329 I CB 0.104 38.125 38.000 0.035 0.000 1.413 329 I HN -0.115 nan 8.210 nan 0.000 0.513 330 R N 5.935 126.430 120.500 -0.009 0.000 2.393 330 R HA 0.654 4.994 4.340 0.000 0.000 0.310 330 R C -0.773 175.520 176.300 -0.010 0.000 0.968 330 R CA -0.798 55.286 56.100 -0.027 0.000 0.867 330 R CB 2.215 32.476 30.300 -0.066 0.000 1.124 330 R HN 0.418 nan 8.270 nan 0.000 0.450 331 V N 1.146 121.062 119.914 0.003 0.000 2.925 331 V HA 0.434 4.554 4.120 0.000 0.000 0.311 331 V C -0.904 175.201 176.094 0.018 0.000 1.104 331 V CA -0.724 61.586 62.300 0.016 0.000 0.954 331 V CB 2.475 34.320 31.823 0.035 0.000 1.022 331 V HN 0.833 nan 8.190 nan 0.000 0.427 332 E N 3.738 123.948 120.200 0.017 0.000 2.183 332 E HA 0.643 4.993 4.350 0.000 0.000 0.271 332 E C -1.684 174.937 176.600 0.033 0.000 0.919 332 E CA -0.714 55.699 56.400 0.022 0.000 0.781 332 E CB 1.834 31.539 29.700 0.009 0.000 1.140 332 E HN 0.640 nan 8.360 nan 0.000 0.402 333 L N 2.201 123.452 121.223 0.046 0.000 2.334 333 L HA 0.445 4.785 4.340 0.000 0.000 0.272 333 L C 0.329 177.219 176.870 0.035 0.000 1.020 333 L CA -0.499 54.367 54.840 0.044 0.000 0.812 333 L CB 1.817 43.911 42.059 0.059 0.000 1.264 333 L HN 0.592 nan 8.230 nan 0.000 0.439 334 T N -1.011 113.557 114.554 0.024 0.000 2.943 334 T HA 0.813 5.163 4.350 0.000 0.000 0.284 334 T C 0.113 174.812 174.700 -0.001 0.000 1.015 334 T CA -0.787 61.319 62.100 0.010 0.000 1.042 334 T CB 1.424 70.293 68.868 0.002 0.000 1.055 334 T HN 0.743 nan 8.240 nan 0.000 0.500 335 A N 1.894 124.702 122.820 -0.020 0.000 2.483 335 A HA 0.494 4.814 4.320 0.000 0.000 0.238 335 A C 0.006 177.538 177.584 -0.087 0.000 1.070 335 A CA -0.513 51.492 52.037 -0.054 0.000 0.770 335 A CB -0.355 18.599 19.000 -0.077 0.000 1.008 335 A HN 0.723 nan 8.150 nan 0.000 0.497 336 L N 1.712 122.851 121.223 -0.139 0.000 2.326 336 L HA 0.430 4.770 4.340 0.000 0.000 0.278 336 L C 0.962 177.562 176.870 -0.449 0.000 1.092 336 L CA 0.689 55.391 54.840 -0.230 0.000 0.810 336 L CB 1.272 43.253 42.059 -0.131 0.000 1.153 336 L HN 0.855 nan 8.230 nan 0.000 0.439 337 S N 2.483 117.989 115.700 -0.324 0.000 2.745 337 S HA 0.688 5.158 4.470 0.000 0.000 0.292 337 S C 1.262 175.731 174.600 -0.219 0.000 1.133 337 S CA 0.001 58.120 58.200 -0.133 0.000 0.998 337 S CB 1.333 64.539 63.200 0.010 0.000 1.087 337 S HN 0.763 nan 8.310 nan 0.000 0.551 338 A N 2.257 125.150 122.820 0.122 0.000 1.849 338 A HA 0.029 4.349 4.320 0.000 0.000 0.217 338 A C 2.482 180.081 177.584 0.026 0.000 1.202 338 A CA 2.546 54.597 52.037 0.023 0.000 0.629 338 A CB -1.929 16.900 19.000 -0.285 0.000 0.834 338 A HN 1.496 nan 8.150 nan 0.000 0.447 339 A N -0.331 122.477 122.820 -0.020 0.000 1.927 339 A HA -0.290 4.030 4.320 0.000 0.000 0.220 339 A C 1.821 179.421 177.584 0.027 0.000 1.185 339 A CA 2.151 54.189 52.037 0.002 0.000 0.639 339 A CB -0.816 18.176 19.000 -0.014 0.000 0.820 339 A HN 0.606 nan 8.150 nan 0.000 0.451 340 D N -0.967 119.428 120.400 -0.009 0.000 2.097 340 D HA -0.127 4.513 4.640 0.000 0.000 0.195 340 D C 1.730 178.116 176.300 0.143 0.000 0.989 340 D CA 1.175 55.185 54.000 0.017 0.000 0.827 340 D CB -0.403 40.362 40.800 -0.058 0.000 0.966 340 D HN 0.390 nan 8.370 nan 0.000 0.456 341 F N 1.940 121.935 119.950 0.076 0.000 2.091 341 F HA -0.154 4.373 4.527 0.000 0.000 0.299 341 F C 2.430 178.243 175.800 0.022 0.000 1.103 341 F CA 0.763 58.798 58.000 0.058 0.000 1.228 341 F CB -1.103 37.951 39.000 0.090 0.000 0.984 341 F HN 0.041 nan 8.300 nan 0.000 0.477 342 E N -0.413 119.921 120.200 0.223 0.000 2.187 342 E HA -0.257 4.093 4.350 0.000 0.000 0.199 342 E C 2.252 178.893 176.600 0.068 0.000 1.004 342 E CA 1.437 57.900 56.400 0.105 0.000 0.813 342 E CB -0.146 29.596 29.700 0.069 0.000 0.736 342 E HN 0.478 nan 8.360 nan 0.000 0.468 343 R N 0.153 120.703 120.500 0.083 0.000 2.075 343 R HA 0.030 4.370 4.340 0.000 0.000 0.220 343 R C 2.468 178.800 176.300 0.053 0.000 1.118 343 R CA 0.786 56.919 56.100 0.055 0.000 0.986 343 R CB -0.182 30.149 30.300 0.051 0.000 0.884 343 R HN 0.164 nan 8.270 nan 0.000 0.439 344 I N 1.059 121.684 120.570 0.090 0.000 2.530 344 I HA -0.206 3.964 4.170 0.000 0.000 0.257 344 I C 2.024 178.154 176.117 0.022 0.000 1.179 344 I CA 1.099 62.445 61.300 0.077 0.000 1.440 344 I CB -0.917 37.165 38.000 0.137 0.000 1.087 344 I HN 0.118 nan 8.210 nan 0.000 0.440 345 L N 1.332 122.561 121.223 0.009 0.000 2.201 345 L HA -0.110 4.230 4.340 0.000 0.000 0.212 345 L C 2.238 179.056 176.870 -0.088 0.000 1.105 345 L CA 2.425 57.224 54.840 -0.068 0.000 0.775 345 L CB -0.837 41.177 42.059 -0.074 0.000 0.913 345 L HN 0.597 nan 8.230 nan 0.000 0.440 346 T N -7.693 106.836 114.554 -0.041 0.000 3.029 346 T HA 0.117 4.467 4.350 0.000 0.000 0.256 346 T C 1.367 176.063 174.700 -0.007 0.000 0.914 346 T CA -0.040 62.039 62.100 -0.034 0.000 0.880 346 T CB 0.052 68.903 68.868 -0.028 0.000 1.246 346 T HN 0.209 nan 8.240 nan 0.000 0.523 347 E N 2.022 122.225 120.200 0.006 0.000 2.016 347 E HA 0.107 4.457 4.350 0.000 0.000 0.190 347 E C -1.644 174.973 176.600 0.028 0.000 0.985 347 E CA 0.088 56.498 56.400 0.017 0.000 0.802 347 E CB -1.490 28.221 29.700 0.019 0.000 0.762 347 E HN 0.404 nan 8.360 nan 0.000 0.448 348 P HA -0.145 nan 4.420 nan 0.000 0.263 348 P C -0.699 176.633 177.300 0.054 0.000 1.162 348 P CA 0.902 64.011 63.100 0.015 0.000 0.758 348 P CB 0.142 31.857 31.700 0.024 0.000 0.773 349 H N 2.347 121.303 119.070 -0.190 0.000 3.004 349 H HA 0.184 4.740 4.556 0.000 0.000 0.316 349 H C 0.945 176.224 175.328 -0.082 0.000 1.014 349 H CA 0.244 56.190 56.048 -0.170 0.000 1.454 349 H CB 0.175 29.762 29.762 -0.293 0.000 1.472 349 H HN 0.675 nan 8.280 nan 0.000 0.571 350 A N 3.188 126.023 122.820 0.024 0.000 2.648 350 A HA -0.205 4.115 4.320 0.000 0.000 0.297 350 A C 0.961 178.544 177.584 -0.002 0.000 1.467 350 A CA 0.514 52.556 52.037 0.008 0.000 0.731 350 A CB -1.957 17.064 19.000 0.035 0.000 1.085 350 A HN 0.777 nan 8.150 nan 0.000 0.437 351 S N -0.254 115.435 115.700 -0.018 0.000 2.626 351 S HA 0.643 5.113 4.470 0.000 0.000 0.257 351 S C 1.452 175.998 174.600 -0.089 0.000 1.288 351 S CA -0.162 58.012 58.200 -0.043 0.000 0.980 351 S CB 0.614 63.788 63.200 -0.043 0.000 0.975 351 S HN 0.769 nan 8.310 nan 0.000 0.577 352 L N 0.921 122.059 121.223 -0.143 0.000 1.955 352 L HA -0.145 4.195 4.340 0.000 0.000 0.213 352 L C 3.271 180.090 176.870 -0.084 0.000 1.072 352 L CA 2.111 56.840 54.840 -0.186 0.000 0.755 352 L CB -1.588 40.338 42.059 -0.222 0.000 0.888 352 L HN 1.075 nan 8.230 nan 0.000 0.432 353 T N -2.828 111.648 114.554 -0.130 0.000 2.624 353 T HA -0.330 4.020 4.350 0.000 0.000 0.268 353 T C 1.633 176.407 174.700 0.124 0.000 1.041 353 T CA 1.810 63.856 62.100 -0.090 0.000 1.159 353 T CB -0.669 67.977 68.868 -0.369 0.000 0.863 353 T HN 0.327 nan 8.240 nan 0.000 0.434 354 E N 0.940 121.161 120.200 0.036 0.000 2.171 354 E HA -0.212 4.138 4.350 0.000 0.000 0.197 354 E C 2.602 179.221 176.600 0.031 0.000 0.997 354 E CA 1.454 57.879 56.400 0.041 0.000 0.810 354 E CB -0.130 29.568 29.700 -0.004 0.000 0.738 354 E HN 0.706 nan 8.360 nan 0.000 0.467 355 Q N -0.793 118.995 119.800 -0.021 0.000 2.033 355 Q HA -0.134 4.206 4.340 0.000 0.000 0.196 355 Q C 1.921 177.887 176.000 -0.057 0.000 0.970 355 Q CA 1.177 56.927 55.803 -0.090 0.000 0.828 355 Q CB -0.170 28.434 28.738 -0.223 0.000 0.895 355 Q HN 0.408 nan 8.270 nan 0.000 0.440 356 Y N 1.345 121.691 120.300 0.076 0.000 2.128 356 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 356 Y C 2.474 178.439 175.900 0.108 0.000 1.154 356 Y CA 1.267 59.434 58.100 0.112 0.000 1.149 356 Y CB -0.009 38.571 38.460 0.199 0.000 0.976 356 Y HN 0.040 nan 8.280 nan 0.000 0.505 357 K N 0.019 120.601 120.400 0.304 0.000 2.000 357 K HA -0.320 4.000 4.320 0.000 0.000 0.218 357 K C 2.379 179.043 176.600 0.106 0.000 1.053 357 K CA 1.524 57.916 56.287 0.174 0.000 0.946 357 K CB -0.635 31.961 32.500 0.160 0.000 0.723 357 K HN 0.321 nan 8.250 nan 0.000 0.446 358 A N 1.377 124.243 122.820 0.078 0.000 1.958 358 A HA -0.217 4.103 4.320 0.000 0.000 0.221 358 A C 2.068 179.676 177.584 0.040 0.000 1.178 358 A CA 1.534 53.595 52.037 0.040 0.000 0.642 358 A CB -0.545 18.463 19.000 0.015 0.000 0.816 358 A HN 0.191 nan 8.150 nan 0.000 0.453 359 L N -1.299 119.959 121.223 0.058 0.000 2.023 359 L HA -0.092 4.248 4.340 0.000 0.000 0.205 359 L C 2.710 179.628 176.870 0.081 0.000 1.073 359 L CA 1.610 56.488 54.840 0.064 0.000 0.745 359 L CB -1.199 40.905 42.059 0.074 0.000 0.900 359 L HN 0.374 nan 8.230 nan 0.000 0.435 360 M N -0.544 119.122 119.600 0.110 0.000 2.213 360 M HA -0.124 4.356 4.480 0.000 0.000 0.263 360 M C 2.456 178.781 176.300 0.042 0.000 1.062 360 M CA 1.397 56.742 55.300 0.076 0.000 1.105 360 M CB -1.491 31.151 32.600 0.070 0.000 1.385 360 M HN 0.223 nan 8.290 nan 0.000 0.417 361 A N 0.994 123.839 122.820 0.041 0.000 1.881 361 A HA -0.254 4.066 4.320 0.000 0.000 0.219 361 A C 2.318 179.912 177.584 0.016 0.000 1.215 361 A CA 3.117 55.168 52.037 0.023 0.000 0.648 361 A CB -1.494 17.520 19.000 0.023 0.000 0.832 361 A HN 0.543 nan 8.150 nan 0.000 0.455 362 T N 0.125 114.690 114.554 0.019 0.000 2.680 362 T HA -0.189 4.162 4.350 0.000 0.000 0.268 362 T C 1.436 176.141 174.700 0.008 0.000 1.033 362 T CA 1.602 63.710 62.100 0.013 0.000 1.152 362 T CB -0.376 68.501 68.868 0.015 0.000 0.859 362 T HN 0.568 nan 8.240 nan 0.000 0.452 363 E N 0.442 120.648 120.200 0.010 0.000 2.502 363 E HA 0.168 4.518 4.350 0.000 0.000 0.194 363 E C 1.830 178.427 176.600 -0.005 0.000 1.062 363 E CA 0.609 57.009 56.400 0.000 0.000 0.867 363 E CB -0.089 29.612 29.700 0.002 0.000 0.888 363 E HN 0.706 nan 8.360 nan 0.000 0.510 364 G N 0.726 109.526 108.800 -0.001 0.000 2.195 364 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 364 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 364 G C 0.475 175.371 174.900 -0.007 0.000 0.984 364 G CA 0.291 45.388 45.100 -0.005 0.000 0.633 364 G HN 0.178 nan 8.290 nan 0.000 0.525 365 V N 1.780 121.691 119.914 -0.004 0.000 2.649 365 V HA 0.441 4.561 4.120 0.000 0.000 0.292 365 V C 0.504 176.592 176.094 -0.009 0.000 1.055 365 V CA -0.580 61.715 62.300 -0.009 0.000 1.023 365 V CB 1.755 33.574 31.823 -0.006 0.000 0.992 365 V HN 0.417 nan 8.190 nan 0.000 0.480 366 N N 4.611 123.300 118.700 -0.019 0.000 2.469 366 N HA 0.379 5.119 4.740 0.000 0.000 0.253 366 N C -0.992 174.491 175.510 -0.045 0.000 0.970 366 N CA -0.334 52.703 53.050 -0.022 0.000 0.940 366 N CB 1.451 39.927 38.487 -0.020 0.000 1.128 366 N HN 0.777 nan 8.380 nan 0.000 0.503 367 I N 2.409 122.944 120.570 -0.059 0.000 2.607 367 I HA 0.683 4.853 4.170 0.000 0.000 0.305 367 I C -0.970 175.047 176.117 -0.167 0.000 0.995 367 I CA -0.574 60.643 61.300 -0.139 0.000 1.148 367 I CB 1.619 39.507 38.000 -0.187 0.000 1.323 367 I HN 0.576 nan 8.210 nan 0.000 0.461 368 A N 6.215 128.882 122.820 -0.256 0.000 2.459 368 A HA 0.658 4.979 4.320 0.000 0.000 0.296 368 A C -1.673 175.770 177.584 -0.235 0.000 1.039 368 A CA -0.373 51.566 52.037 -0.163 0.000 0.698 368 A CB 0.743 19.709 19.000 -0.057 0.000 1.261 368 A HN 0.588 nan 8.150 nan 0.000 0.405 369 F N 1.535 121.507 119.950 0.037 0.000 2.420 369 F HA 0.565 5.092 4.527 0.000 0.000 0.342 369 F C 1.298 177.116 175.800 0.030 0.000 1.113 369 F CA -0.067 57.953 58.000 0.034 0.000 1.059 369 F CB 2.319 41.333 39.000 0.022 0.000 1.128 369 F HN 0.604 nan 8.300 nan 0.000 0.475 370 T N -1.009 113.669 114.554 0.207 0.000 2.922 370 T HA 0.229 4.579 4.350 0.000 0.000 0.285 370 T C 1.082 175.853 174.700 0.118 0.000 1.005 370 T CA -0.506 61.670 62.100 0.126 0.000 1.061 370 T CB 1.392 70.312 68.868 0.088 0.000 1.007 370 T HN 0.639 nan 8.240 nan 0.000 0.502 371 T N 2.068 116.670 114.554 0.080 0.000 2.536 371 T HA -0.193 4.157 4.350 0.000 0.000 0.263 371 T C 1.493 176.226 174.700 0.054 0.000 1.115 371 T CA 1.926 64.060 62.100 0.058 0.000 1.180 371 T CB -0.786 68.107 68.868 0.042 0.000 0.864 371 T HN 0.770 nan 8.240 nan 0.000 0.419 372 D N 1.270 121.699 120.400 0.049 0.000 2.254 372 D HA -0.141 4.499 4.640 0.000 0.000 0.201 372 D C 2.234 178.567 176.300 0.055 0.000 0.998 372 D CA 1.271 55.297 54.000 0.044 0.000 0.885 372 D CB -0.268 40.556 40.800 0.040 0.000 0.915 372 D HN 0.477 nan 8.370 nan 0.000 0.460 373 A N 0.609 123.479 122.820 0.082 0.000 1.855 373 A HA -0.107 4.213 4.320 0.000 0.000 0.215 373 A C 2.604 180.228 177.584 0.066 0.000 1.191 373 A CA 1.045 53.144 52.037 0.104 0.000 0.613 373 A CB -0.702 18.412 19.000 0.189 0.000 0.829 373 A HN 0.135 nan 8.150 nan 0.000 0.442 374 V N 0.241 120.184 119.914 0.048 0.000 2.295 374 V HA -0.281 3.839 4.120 0.000 0.000 0.246 374 V C 2.512 178.611 176.094 0.008 0.000 1.049 374 V CA 2.428 64.718 62.300 -0.017 0.000 1.024 374 V CB -0.748 31.052 31.823 -0.039 0.000 0.648 374 V HN 0.657 nan 8.190 nan 0.000 0.447 375 K N 0.244 120.658 120.400 0.024 0.000 2.059 375 K HA -0.323 3.997 4.320 0.000 0.000 0.212 375 K C 2.218 178.834 176.600 0.027 0.000 1.050 375 K CA 2.255 58.558 56.287 0.026 0.000 0.927 375 K CB -0.189 32.324 32.500 0.021 0.000 0.714 375 K HN 0.273 nan 8.250 nan 0.000 0.447 376 K N 0.993 121.409 120.400 0.026 0.000 2.002 376 K HA -0.082 4.238 4.320 0.000 0.000 0.209 376 K C 1.834 178.448 176.600 0.022 0.000 1.048 376 K CA 1.702 58.004 56.287 0.025 0.000 0.930 376 K CB -0.323 32.195 32.500 0.029 0.000 0.714 376 K HN 0.199 nan 8.250 nan 0.000 0.438 377 I N 0.497 121.071 120.570 0.007 0.000 2.118 377 I HA -0.362 3.808 4.170 0.000 0.000 0.241 377 I C 2.344 178.465 176.117 0.008 0.000 1.070 377 I CA 1.604 62.892 61.300 -0.019 0.000 1.327 377 I CB -0.717 37.240 38.000 -0.072 0.000 1.034 377 I HN 0.298 nan 8.210 nan 0.000 0.405 378 A N 0.456 123.300 122.820 0.040 0.000 1.851 378 A HA -0.277 4.043 4.320 0.000 0.000 0.216 378 A C 2.211 179.936 177.584 0.236 0.000 1.195 378 A CA 2.095 54.222 52.037 0.151 0.000 0.622 378 A CB -0.817 18.296 19.000 0.189 0.000 0.831 378 A HN 0.410 nan 8.150 nan 0.000 0.444 379 E N -0.402 119.875 120.200 0.128 0.000 2.147 379 E HA -0.185 4.165 4.350 0.000 0.000 0.199 379 E C 2.136 178.813 176.600 0.129 0.000 1.005 379 E CA 1.525 57.969 56.400 0.073 0.000 0.810 379 E CB -0.311 29.389 29.700 -0.001 0.000 0.736 379 E HN 0.602 nan 8.360 nan 0.000 0.460 380 A N 0.595 123.478 122.820 0.106 0.000 1.877 380 A HA -0.107 4.213 4.320 0.000 0.000 0.216 380 A C 2.370 180.036 177.584 0.136 0.000 1.186 380 A CA 1.861 53.955 52.037 0.094 0.000 0.620 380 A CB -0.954 18.071 19.000 0.042 0.000 0.822 380 A HN 0.357 nan 8.150 nan 0.000 0.443 381 A N -0.987 121.906 122.820 0.122 0.000 1.865 381 A HA -0.126 4.194 4.320 0.000 0.000 0.217 381 A C 2.162 179.940 177.584 0.324 0.000 1.191 381 A CA 1.633 53.712 52.037 0.069 0.000 0.623 381 A CB -0.929 17.918 19.000 -0.254 0.000 0.826 381 A HN 0.717 nan 8.150 nan 0.000 0.444 382 F N 0.415 120.624 119.950 0.431 0.000 2.091 382 F HA -0.294 4.233 4.527 0.000 0.000 0.299 382 F C 2.445 178.358 175.800 0.187 0.000 1.103 382 F CA 2.205 60.460 58.000 0.425 0.000 1.228 382 F CB -0.081 39.068 39.000 0.249 0.000 0.984 382 F HN 0.247 nan 8.300 nan 0.000 0.477 383 R N 0.845 121.674 120.500 0.548 0.000 2.143 383 R HA -0.255 4.085 4.340 0.000 0.000 0.239 383 R C 2.287 178.733 176.300 0.244 0.000 1.126 383 R CA 2.561 58.860 56.100 0.332 0.000 0.927 383 R CB -1.476 28.924 30.300 0.166 0.000 0.860 383 R HN 0.425 nan 8.270 nan 0.000 0.433 384 V N 0.731 120.749 119.914 0.172 0.000 2.261 384 V HA -0.265 3.855 4.120 0.000 0.000 0.246 384 V C 1.656 177.807 176.094 0.095 0.000 1.047 384 V CA 2.503 64.868 62.300 0.109 0.000 1.015 384 V CB -0.792 31.076 31.823 0.074 0.000 0.642 384 V HN 0.503 nan 8.190 nan 0.000 0.446 385 N N 0.546 119.303 118.700 0.096 0.000 2.073 385 N HA -0.294 4.446 4.740 0.000 0.000 0.199 385 N C 1.880 177.392 175.510 0.003 0.000 1.023 385 N CA 2.479 55.550 53.050 0.035 0.000 0.880 385 N CB -0.574 37.923 38.487 0.018 0.000 1.052 385 N HN 0.847 nan 8.380 nan 0.000 0.449 386 E N 0.245 120.458 120.200 0.021 0.000 2.077 386 E HA -0.172 4.178 4.350 0.000 0.000 0.193 386 E C 1.068 177.705 176.600 0.063 0.000 0.989 386 E CA 1.068 57.492 56.400 0.041 0.000 0.800 386 E CB 0.151 29.961 29.700 0.184 0.000 0.746 386 E HN 0.147 nan 8.360 nan 0.000 0.452 387 K N 0.182 120.631 120.400 0.081 0.000 2.365 387 K HA -0.001 4.319 4.320 0.000 0.000 0.199 387 K C 1.443 178.071 176.600 0.047 0.000 1.045 387 K CA 1.270 57.596 56.287 0.064 0.000 0.962 387 K CB 0.380 32.920 32.500 0.068 0.000 0.759 387 K HN 0.428 nan 8.250 nan 0.000 0.469 388 T N -2.576 112.002 114.554 0.040 0.000 2.560 388 T HA 0.185 4.535 4.350 0.000 0.000 0.208 388 T C -0.629 174.084 174.700 0.022 0.000 0.757 388 T CA -0.650 61.469 62.100 0.032 0.000 1.366 388 T CB 0.551 69.438 68.868 0.032 0.000 1.689 388 T HN -0.170 nan 8.240 nan 0.000 0.447 389 E N 2.749 122.961 120.200 0.019 0.000 1.865 389 E HA 0.233 4.583 4.350 0.000 0.000 0.269 389 E C -0.168 176.438 176.600 0.010 0.000 1.177 389 E CA -0.316 56.091 56.400 0.012 0.000 0.932 389 E CB -0.436 29.271 29.700 0.011 0.000 1.066 389 E HN 0.479 nan 8.360 nan 0.000 0.405 390 N N 5.310 124.011 118.700 0.002 0.000 2.411 390 N HA -0.082 4.658 4.740 0.000 0.000 0.282 390 N C 0.332 175.848 175.510 0.009 0.000 1.322 390 N CA 0.212 53.260 53.050 -0.004 0.000 0.943 390 N CB 0.245 38.710 38.487 -0.037 0.000 1.266 390 N HN 0.639 nan 8.380 nan 0.000 0.486 391 I N 1.112 121.695 120.570 0.021 0.000 3.874 391 I HA 0.351 4.521 4.170 0.000 0.000 0.331 391 I C 1.109 177.250 176.117 0.040 0.000 1.489 391 I CA -0.533 60.779 61.300 0.021 0.000 1.187 391 I CB -0.410 37.596 38.000 0.010 0.000 1.150 391 I HN 0.483 nan 8.210 nan 0.000 0.412 392 G N 2.162 111.005 108.800 0.071 0.000 2.552 392 G HA2 -0.363 3.597 3.960 0.000 0.000 0.265 392 G HA3 -0.363 3.597 3.960 0.000 0.000 0.265 392 G C 0.784 175.794 174.900 0.184 0.000 1.234 392 G CA 0.442 45.622 45.100 0.133 0.000 0.944 392 G HN 0.661 nan 8.290 nan 0.000 0.568 393 A N -0.864 122.066 122.820 0.183 0.000 2.121 393 A HA 0.101 4.421 4.320 0.000 0.000 0.218 393 A C 2.399 179.979 177.584 -0.006 0.000 1.154 393 A CA 2.106 54.191 52.037 0.080 0.000 0.679 393 A CB -0.334 18.760 19.000 0.157 0.000 0.795 393 A HN 0.552 nan 8.150 nan 0.000 0.458 394 R N -0.146 120.359 120.500 0.009 0.000 2.105 394 R HA -0.130 4.210 4.340 0.000 0.000 0.239 394 R C 1.969 178.271 176.300 0.004 0.000 1.135 394 R CA 1.493 57.587 56.100 -0.010 0.000 0.967 394 R CB -0.677 29.593 30.300 -0.050 0.000 0.861 394 R HN 0.493 nan 8.270 nan 0.000 0.442 395 R N 1.048 121.515 120.500 -0.055 0.000 2.316 395 R HA -0.060 4.280 4.340 0.000 0.000 0.232 395 R C 1.904 178.113 176.300 -0.152 0.000 1.137 395 R CA 0.918 56.966 56.100 -0.087 0.000 1.012 395 R CB -0.503 29.747 30.300 -0.084 0.000 0.859 395 R HN 0.256 nan 8.270 nan 0.000 0.474 396 L N -1.776 119.332 121.223 -0.192 0.000 2.084 396 L HA -0.082 4.258 4.340 0.000 0.000 0.202 396 L C 2.163 178.982 176.870 -0.085 0.000 1.074 396 L CA 1.002 55.712 54.840 -0.217 0.000 0.757 396 L CB -0.666 41.218 42.059 -0.291 0.000 0.918 396 L HN 0.361 nan 8.230 nan 0.000 0.444 397 H N -0.580 118.440 119.070 -0.084 0.000 2.353 397 H HA -0.174 4.382 4.556 0.000 0.000 0.298 397 H C 2.218 177.546 175.328 -0.001 0.000 1.103 397 H CA 1.858 57.894 56.048 -0.020 0.000 1.293 397 H CB -0.164 29.583 29.762 -0.024 0.000 1.372 397 H HN 0.325 nan 8.280 nan 0.000 0.501 398 T N 0.723 115.339 114.554 0.104 0.000 2.545 398 T HA -0.132 4.218 4.350 0.000 0.000 0.261 398 T C 2.420 177.130 174.700 0.017 0.000 1.097 398 T CA 1.586 63.715 62.100 0.048 0.000 1.189 398 T CB -0.538 68.341 68.868 0.018 0.000 0.863 398 T HN 0.058 nan 8.240 nan 0.000 0.405 399 V N 1.917 121.820 119.914 -0.019 0.000 2.317 399 V HA -0.253 3.867 4.120 0.000 0.000 0.251 399 V C 2.647 178.713 176.094 -0.047 0.000 1.065 399 V CA 1.616 63.894 62.300 -0.038 0.000 1.049 399 V CB -0.613 31.175 31.823 -0.059 0.000 0.651 399 V HN 0.442 nan 8.190 nan 0.000 0.450 400 M N -0.642 118.936 119.600 -0.036 0.000 2.065 400 M HA -0.185 4.295 4.480 0.000 0.000 0.259 400 M C 2.286 178.562 176.300 -0.040 0.000 1.071 400 M CA 1.983 57.265 55.300 -0.031 0.000 1.109 400 M CB -1.263 31.398 32.600 0.101 0.000 1.313 400 M HN 0.370 nan 8.290 nan 0.000 0.408 401 E N 0.105 120.348 120.200 0.071 0.000 2.209 401 E HA -0.199 4.151 4.350 0.000 0.000 0.196 401 E C 2.019 178.615 176.600 -0.007 0.000 0.993 401 E CA 1.354 57.800 56.400 0.078 0.000 0.819 401 E CB -0.205 29.568 29.700 0.121 0.000 0.745 401 E HN 0.349 nan 8.360 nan 0.000 0.477 402 R N -0.337 120.150 120.500 -0.022 0.000 2.115 402 R HA -0.022 4.318 4.340 0.000 0.000 0.226 402 R C 2.424 178.678 176.300 -0.077 0.000 1.100 402 R CA 1.200 57.278 56.100 -0.037 0.000 0.980 402 R CB -0.211 30.073 30.300 -0.027 0.000 0.875 402 R HN 0.385 nan 8.270 nan 0.000 0.445 403 L N -0.414 120.735 121.223 -0.123 0.000 2.084 403 L HA 0.014 4.354 4.340 0.000 0.000 0.202 403 L C 1.413 178.134 176.870 -0.249 0.000 1.074 403 L CA 0.858 55.579 54.840 -0.198 0.000 0.757 403 L CB -0.059 41.870 42.059 -0.217 0.000 0.918 403 L HN 0.174 nan 8.230 nan 0.000 0.444 404 M N 0.566 119.988 119.600 -0.296 0.000 2.748 404 M HA -0.113 4.367 4.480 0.000 0.000 0.241 404 M C 1.248 177.460 176.300 -0.147 0.000 1.080 404 M CA 0.582 55.683 55.300 -0.332 0.000 1.068 404 M CB -1.672 30.463 32.600 -0.774 0.000 1.536 404 M HN 0.429 nan 8.290 nan 0.000 0.540 405 D N 1.815 122.160 120.400 -0.093 0.000 2.286 405 D HA -0.227 4.413 4.640 0.000 0.000 0.197 405 D C 1.456 177.772 176.300 0.027 0.000 1.015 405 D CA 1.932 55.918 54.000 -0.024 0.000 0.871 405 D CB 0.300 41.081 40.800 -0.032 0.000 1.044 405 D HN 0.178 nan 8.370 nan 0.000 0.459 406 K N 0.664 121.088 120.400 0.040 0.000 1.988 406 K HA -0.134 4.186 4.320 0.000 0.000 0.221 406 K C 2.302 178.984 176.600 0.137 0.000 1.053 406 K CA 1.251 57.596 56.287 0.096 0.000 0.959 406 K CB -0.929 31.639 32.500 0.113 0.000 0.728 406 K HN 0.364 nan 8.250 nan 0.000 0.447 407 I N 0.637 121.274 120.570 0.111 0.000 2.300 407 I HA -0.351 3.819 4.170 0.000 0.000 0.252 407 I C 2.374 178.549 176.117 0.097 0.000 1.119 407 I CA 1.329 62.687 61.300 0.096 0.000 1.384 407 I CB -0.396 37.645 38.000 0.068 0.000 1.062 407 I HN 0.191 nan 8.210 nan 0.000 0.426 408 S N 0.034 115.796 115.700 0.102 0.000 2.399 408 S HA -0.165 4.305 4.470 0.000 0.000 0.231 408 S C 1.742 176.457 174.600 0.192 0.000 1.022 408 S CA 1.106 59.387 58.200 0.134 0.000 0.983 408 S CB -0.206 63.076 63.200 0.136 0.000 0.803 408 S HN 0.412 nan 8.310 nan 0.000 0.480 409 F N 2.163 122.130 119.950 0.028 0.000 2.059 409 F HA 0.059 4.586 4.527 0.000 0.000 0.289 409 F C 2.525 178.338 175.800 0.021 0.000 1.128 409 F CA 1.797 59.812 58.000 0.025 0.000 1.181 409 F CB -0.970 38.042 39.000 0.021 0.000 1.012 409 F HN 0.119 nan 8.300 nan 0.000 0.473 410 S N 1.116 116.872 115.700 0.094 0.000 2.440 410 S HA -0.156 4.314 4.470 0.000 0.000 0.238 410 S C 2.238 176.808 174.600 -0.049 0.000 1.010 410 S CA 0.748 58.921 58.200 -0.045 0.000 0.972 410 S CB -1.048 62.198 63.200 0.076 0.000 0.774 410 S HN 0.548 nan 8.310 nan 0.000 0.501 411 A N 1.610 124.430 122.820 -0.001 0.000 2.009 411 A HA -0.221 4.099 4.320 0.000 0.000 0.222 411 A C 2.320 179.884 177.584 -0.033 0.000 1.175 411 A CA 2.056 54.092 52.037 -0.002 0.000 0.651 411 A CB -1.159 17.858 19.000 0.028 0.000 0.815 411 A HN 0.485 nan 8.150 nan 0.000 0.459 412 S N 0.212 115.868 115.700 -0.073 0.000 2.356 412 S HA -0.188 4.282 4.470 0.000 0.000 0.223 412 S C 1.367 175.920 174.600 -0.078 0.000 1.032 412 S CA 1.777 59.927 58.200 -0.083 0.000 1.005 412 S CB -0.415 62.707 63.200 -0.130 0.000 0.867 412 S HN 0.846 nan 8.310 nan 0.000 0.449 413 D N -0.375 119.968 120.400 -0.096 0.000 2.368 413 D HA 0.120 4.760 4.640 0.000 0.000 0.218 413 D C 0.962 177.232 176.300 -0.051 0.000 1.112 413 D CA -0.053 53.903 54.000 -0.072 0.000 0.834 413 D CB -0.298 40.450 40.800 -0.087 0.000 0.953 413 D HN 0.407 nan 8.370 nan 0.000 0.505 414 M N 0.374 119.947 119.600 -0.045 0.000 2.493 414 M HA 0.101 4.581 4.480 0.000 0.000 0.244 414 M C 0.224 176.508 176.300 -0.026 0.000 1.182 414 M CA -0.389 54.893 55.300 -0.031 0.000 0.981 414 M CB -0.049 32.538 32.600 -0.022 0.000 1.551 414 M HN -0.098 nan 8.290 nan 0.000 0.476 415 N N 1.012 119.696 118.700 -0.027 0.000 2.181 415 N HA -0.120 4.620 4.740 0.000 0.000 0.251 415 N C 1.110 176.607 175.510 -0.020 0.000 1.234 415 N CA 2.369 55.405 53.050 -0.022 0.000 0.835 415 N CB 0.523 38.997 38.487 -0.022 0.000 1.082 415 N HN 0.650 nan 8.380 nan 0.000 0.460 416 G N 2.238 111.027 108.800 -0.018 0.000 3.548 416 G HA2 -0.342 3.618 3.960 0.000 0.000 0.224 416 G HA3 -0.342 3.618 3.960 0.000 0.000 0.224 416 G C 0.047 174.934 174.900 -0.021 0.000 1.351 416 G CA 0.678 45.767 45.100 -0.018 0.000 0.905 416 G HN 0.766 nan 8.290 nan 0.000 0.561 417 Q N 1.429 121.214 119.800 -0.024 0.000 2.427 417 Q HA 0.358 4.698 4.340 0.000 0.000 0.310 417 Q C 0.492 176.472 176.000 -0.033 0.000 1.167 417 Q CA 1.339 57.125 55.803 -0.030 0.000 0.991 417 Q CB 0.058 28.776 28.738 -0.033 0.000 1.287 417 Q HN 0.849 nan 8.270 nan 0.000 0.443 418 T N -2.519 112.011 114.554 -0.040 0.000 2.841 418 T HA 0.554 4.904 4.350 0.000 0.000 0.285 418 T C -0.485 174.178 174.700 -0.062 0.000 0.991 418 T CA -0.927 61.145 62.100 -0.045 0.000 0.966 418 T CB 1.075 69.919 68.868 -0.040 0.000 0.962 418 T HN 0.275 nan 8.240 nan 0.000 0.438 419 V N 3.947 123.819 119.914 -0.070 0.000 2.439 419 V HA 0.463 4.583 4.120 0.000 0.000 0.282 419 V C 0.521 176.559 176.094 -0.093 0.000 1.039 419 V CA -0.933 61.315 62.300 -0.088 0.000 0.913 419 V CB 1.333 33.125 31.823 -0.052 0.000 0.983 419 V HN 1.016 nan 8.190 nan 0.000 0.460 420 N N 4.892 123.535 118.700 -0.095 0.000 2.816 420 N HA 0.313 5.053 4.740 0.000 0.000 0.236 420 N C -0.373 175.140 175.510 0.006 0.000 1.076 420 N CA -0.440 52.573 53.050 -0.061 0.000 0.902 420 N CB 0.600 39.056 38.487 -0.052 0.000 1.149 420 N HN 0.667 nan 8.380 nan 0.000 0.506 421 I N 3.217 123.817 120.570 0.049 0.000 2.574 421 I HA -0.059 4.111 4.170 0.000 0.000 0.291 421 I C 0.272 176.500 176.117 0.185 0.000 1.131 421 I CA -0.015 61.433 61.300 0.247 0.000 1.352 421 I CB -0.479 37.532 38.000 0.018 0.000 1.431 421 I HN 0.448 nan 8.210 nan 0.000 0.543 422 D N 5.096 125.617 120.400 0.202 0.000 2.506 422 D HA 0.457 5.097 4.640 0.000 0.000 0.254 422 D C 0.950 177.334 176.300 0.141 0.000 1.089 422 D CA -0.716 53.366 54.000 0.136 0.000 1.050 422 D CB 1.049 41.899 40.800 0.083 0.000 1.221 422 D HN 0.295 nan 8.370 nan 0.000 0.589 423 A N 0.195 123.072 122.820 0.095 0.000 1.903 423 A HA -0.087 4.233 4.320 0.000 0.000 0.219 423 A C 2.149 179.784 177.584 0.086 0.000 1.191 423 A CA 3.239 55.322 52.037 0.077 0.000 0.638 423 A CB -1.465 17.566 19.000 0.053 0.000 0.823 423 A HN 0.736 nan 8.150 nan 0.000 0.451 424 A N -1.471 121.402 122.820 0.088 0.000 1.851 424 A HA -0.202 4.118 4.320 0.000 0.000 0.216 424 A C 2.168 179.845 177.584 0.155 0.000 1.195 424 A CA 1.666 53.757 52.037 0.089 0.000 0.622 424 A CB -1.183 17.853 19.000 0.060 0.000 0.831 424 A HN 0.733 nan 8.150 nan 0.000 0.444 425 Y N 0.427 120.730 120.300 0.005 0.000 2.002 425 Y HA -0.331 4.219 4.550 0.000 0.000 0.268 425 Y C 2.494 178.400 175.900 0.010 0.000 1.177 425 Y CA 1.877 59.977 58.100 0.001 0.000 1.111 425 Y CB -0.247 38.208 38.460 -0.007 0.000 0.952 425 Y HN 0.165 nan 8.280 nan 0.000 0.491 426 V N 0.518 120.477 119.914 0.075 0.000 2.233 426 V HA -0.400 3.720 4.120 0.000 0.000 0.247 426 V C 2.671 178.765 176.094 -0.001 0.000 1.050 426 V CA 1.990 64.257 62.300 -0.055 0.000 1.010 426 V CB -1.614 30.204 31.823 -0.009 0.000 0.637 426 V HN 0.609 nan 8.190 nan 0.000 0.444 427 A N -0.436 122.408 122.820 0.040 0.000 2.093 427 A HA -0.329 3.991 4.320 0.000 0.000 0.222 427 A C 2.093 179.702 177.584 0.042 0.000 1.162 427 A CA 2.237 54.296 52.037 0.037 0.000 0.655 427 A CB -0.577 18.449 19.000 0.043 0.000 0.805 427 A HN 0.756 nan 8.150 nan 0.000 0.461 428 D N -0.667 119.774 120.400 0.069 0.000 2.429 428 D HA 0.069 4.709 4.640 0.000 0.000 0.242 428 D C 2.087 178.417 176.300 0.049 0.000 1.076 428 D CA 1.018 55.064 54.000 0.076 0.000 0.955 428 D CB -0.294 40.586 40.800 0.133 0.000 1.076 428 D HN 0.259 nan 8.370 nan 0.000 0.448 429 A N 0.855 123.701 122.820 0.044 0.000 2.171 429 A HA -0.165 4.155 4.320 0.000 0.000 0.223 429 A C 2.447 180.009 177.584 -0.035 0.000 1.166 429 A CA 1.277 53.301 52.037 -0.022 0.000 0.668 429 A CB -0.647 18.246 19.000 -0.178 0.000 0.807 429 A HN 0.442 nan 8.150 nan 0.000 0.475 430 L N -2.844 118.365 121.223 -0.024 0.000 2.269 430 L HA 0.356 4.696 4.340 0.000 0.000 0.200 430 L C 1.685 178.554 176.870 -0.002 0.000 1.069 430 L CA 0.584 55.413 54.840 -0.018 0.000 0.804 430 L CB -0.948 41.102 42.059 -0.016 0.000 0.987 430 L HN 0.643 nan 8.230 nan 0.000 0.468 431 G N 0.726 109.531 108.800 0.007 0.000 2.484 431 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 431 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 431 G C -0.704 174.203 174.900 0.012 0.000 1.250 431 G CA -0.301 44.806 45.100 0.011 0.000 0.926 431 G HN 0.356 nan 8.290 nan 0.000 0.581 432 E N -1.043 119.165 120.200 0.012 0.000 2.263 432 E HA 0.647 4.997 4.350 0.000 0.000 0.264 432 E C 0.184 176.794 176.600 0.017 0.000 0.923 432 E CA -0.766 55.643 56.400 0.015 0.000 0.802 432 E CB 2.759 32.467 29.700 0.014 0.000 1.228 432 E HN 0.934 nan 8.360 nan 0.000 0.417 433 V N 1.493 121.420 119.914 0.022 0.000 3.237 433 V HA 0.281 4.401 4.120 0.000 0.000 0.305 433 V C -0.467 175.640 176.094 0.020 0.000 1.096 433 V CA -0.085 62.230 62.300 0.025 0.000 1.130 433 V CB 1.063 32.907 31.823 0.035 0.000 1.048 433 V HN 0.546 nan 8.190 nan 0.000 0.484 434 V N 1.897 121.823 119.914 0.020 0.000 3.049 434 V HA 0.639 4.759 4.120 0.000 0.000 0.309 434 V C -0.571 175.532 176.094 0.016 0.000 1.148 434 V CA -1.147 61.162 62.300 0.015 0.000 0.990 434 V CB 1.312 33.142 31.823 0.011 0.000 1.039 434 V HN 1.023 nan 8.190 nan 0.000 0.430 435 E N 1.844 122.050 120.200 0.011 0.000 5.554 435 E HA -0.239 4.111 4.350 0.000 0.000 0.416 435 E C -0.442 176.166 176.600 0.014 0.000 0.455 435 E CA 0.628 57.033 56.400 0.008 0.000 1.025 435 E CB -0.265 29.438 29.700 0.005 0.000 0.733 435 E HN 0.814 nan 8.360 nan 0.000 0.361 436 N N 2.402 121.107 118.700 0.010 0.000 2.622 436 N HA -0.026 4.714 4.740 0.000 0.000 0.304 436 N C 0.934 176.445 175.510 0.002 0.000 1.844 436 N CA 0.232 53.293 53.050 0.018 0.000 0.886 436 N CB 0.481 38.981 38.487 0.021 0.000 1.366 436 N HN 0.614 nan 8.380 nan 0.000 0.491 437 E N 0.285 120.476 120.200 -0.015 0.000 2.147 437 E HA -0.256 4.094 4.350 0.000 0.000 0.199 437 E C 0.273 176.808 176.600 -0.108 0.000 1.005 437 E CA 1.211 57.569 56.400 -0.069 0.000 0.810 437 E CB -0.188 29.459 29.700 -0.090 0.000 0.736 437 E HN 0.275 nan 8.360 nan 0.000 0.460 438 D N 1.729 122.121 120.400 -0.013 0.000 3.048 438 D HA -0.272 4.368 4.640 0.000 0.000 0.192 438 D C 2.195 178.488 176.300 -0.013 0.000 1.125 438 D CA 2.203 56.256 54.000 0.087 0.000 0.878 438 D CB -0.724 40.166 40.800 0.150 0.000 0.924 438 D HN 0.309 nan 8.370 nan 0.000 0.496 439 L N 0.976 122.190 121.223 -0.016 0.000 1.980 439 L HA -0.286 4.054 4.340 0.000 0.000 0.232 439 L C 2.273 179.092 176.870 -0.084 0.000 1.092 439 L CA 1.924 56.749 54.840 -0.025 0.000 0.808 439 L CB -1.253 40.791 42.059 -0.024 0.000 0.908 439 L HN 0.165 nan 8.230 nan 0.000 0.442 440 S N -0.920 114.694 115.700 -0.143 0.000 2.612 440 S HA -0.063 4.407 4.470 0.000 0.000 0.236 440 S C 1.307 175.713 174.600 -0.324 0.000 1.395 440 S CA -0.071 58.021 58.200 -0.180 0.000 1.010 440 S CB -0.056 63.045 63.200 -0.165 0.000 0.829 440 S HN 0.305 nan 8.310 nan 0.000 0.491 441 R N 0.215 120.509 120.500 -0.343 0.000 1.675 441 R HA -0.244 4.096 4.340 0.000 0.000 0.081 441 R C 1.494 177.649 176.300 -0.241 0.000 0.905 441 R CA 2.635 58.473 56.100 -0.437 0.000 0.282 441 R CB -2.285 27.446 30.300 -0.947 0.000 0.577 441 R HN 0.749 nan 8.270 nan 0.000 0.237 442 F N 0.671 120.623 119.950 0.003 0.000 2.797 442 F HA 0.400 4.927 4.527 0.000 0.000 0.302 442 F C 1.217 177.019 175.800 0.003 0.000 1.130 442 F CA -0.182 57.820 58.000 0.003 0.000 1.387 442 F CB 0.052 39.054 39.000 0.003 0.000 1.107 442 F HN -0.004 nan 8.300 nan 0.000 0.577 443 I N 0.521 121.149 120.570 0.097 0.000 2.646 443 I HA 0.455 4.625 4.170 0.000 0.000 0.299 443 I C -0.601 175.538 176.117 0.037 0.000 1.036 443 I CA -1.039 60.303 61.300 0.070 0.000 1.074 443 I CB 2.701 40.730 38.000 0.049 0.000 1.258 443 I HN -0.070 nan 8.210 nan 0.000 0.430 444 L N 0.000 121.245 121.223 0.036 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.854 54.840 0.024 0.000 0.813 444 L CB 0.000 42.075 42.059 0.027 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502