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 1tzg_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 2 V N 1.957 121.812 119.914 -0.098 0.000 2.439 2 V HA 0.128 4.248 4.120 -0.000 0.000 0.271 2 V C 0.244 176.286 176.094 -0.088 0.000 1.040 2 V CA 0.450 62.626 62.300 -0.207 0.000 1.002 2 V CB 0.997 32.425 31.823 -0.659 0.000 1.000 2 V HN 0.302 nan 8.190 nan 0.000 0.477 3 Q N 4.963 124.731 119.800 -0.053 0.000 2.331 3 Q HA 0.582 4.922 4.340 -0.000 0.000 0.267 3 Q C -1.182 174.809 176.000 -0.016 0.000 1.006 3 Q CA -0.602 55.198 55.803 -0.005 0.000 0.818 3 Q CB 2.584 31.323 28.738 0.002 0.000 1.276 3 Q HN 0.635 nan 8.270 nan 0.000 0.450 4 L N 3.155 124.383 121.223 0.009 0.000 2.295 4 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 4 L C -0.651 176.225 176.870 0.010 0.000 1.018 4 L CA -0.849 53.985 54.840 -0.010 0.000 0.841 4 L CB 1.404 43.448 42.059 -0.025 0.000 1.218 4 L HN 0.261 nan 8.230 nan 0.000 0.424 5 V N 3.693 123.603 119.914 -0.006 0.000 2.347 5 V HA 0.293 4.413 4.120 -0.000 0.000 0.280 5 V C 0.175 176.274 176.094 0.008 0.000 1.021 5 V CA -0.544 61.761 62.300 0.007 0.000 0.847 5 V CB 1.374 33.194 31.823 -0.005 0.000 0.990 5 V HN 0.754 nan 8.190 nan 0.000 0.444 6 Q N 2.050 121.873 119.800 0.038 0.000 2.212 6 Q HA 0.514 4.854 4.340 -0.000 0.000 0.238 6 Q C 0.369 176.395 176.000 0.044 0.000 0.955 6 Q CA -0.544 55.297 55.803 0.064 0.000 0.906 6 Q CB 1.561 30.367 28.738 0.113 0.000 1.215 6 Q HN 0.868 nan 8.270 nan 0.000 0.478 7 S N -0.425 115.304 115.700 0.049 0.000 2.624 7 S HA 0.477 4.947 4.470 -0.000 0.000 0.263 7 S C 0.495 175.105 174.600 0.016 0.000 1.287 7 S CA -0.650 57.565 58.200 0.025 0.000 0.990 7 S CB 0.682 63.897 63.200 0.025 0.000 0.950 7 S HN 0.717 nan 8.310 nan 0.000 0.561 8 G N -0.177 108.625 108.800 0.002 0.000 2.716 8 G HA2 0.464 4.424 3.960 -0.000 0.000 0.251 8 G HA3 0.464 4.424 3.960 -0.000 0.000 0.251 8 G C 0.264 175.154 174.900 -0.016 0.000 1.224 8 G CA -0.410 44.685 45.100 -0.009 0.000 0.891 8 G HN 1.207 nan 8.290 nan 0.000 0.561 9 A N -0.198 122.606 122.820 -0.026 0.000 2.483 9 A HA 0.478 4.798 4.320 -0.000 0.000 0.238 9 A C 0.425 177.989 177.584 -0.033 0.000 1.070 9 A CA 0.220 52.237 52.037 -0.033 0.000 0.770 9 A CB 0.212 19.182 19.000 -0.050 0.000 1.008 9 A HN 0.616 nan 8.150 nan 0.000 0.497 10 E N 0.415 120.596 120.200 -0.030 0.000 2.312 10 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 10 E C -1.561 175.035 176.600 -0.007 0.000 0.894 10 E CA -0.764 55.620 56.400 -0.025 0.000 0.773 10 E CB 2.199 31.873 29.700 -0.044 0.000 1.241 10 E HN 0.313 nan 8.360 nan 0.000 0.432 11 V N 2.575 122.499 119.914 0.017 0.000 2.483 11 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 11 V C -0.403 175.738 176.094 0.078 0.000 1.027 11 V CA -0.779 61.565 62.300 0.073 0.000 0.855 11 V CB 1.617 33.509 31.823 0.115 0.000 0.995 11 V HN 0.431 nan 8.190 nan 0.000 0.424 12 K N 3.713 124.164 120.400 0.086 0.000 2.371 12 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 12 K C -0.460 176.179 176.600 0.065 0.000 0.934 12 K CA -0.847 55.471 56.287 0.053 0.000 0.798 12 K CB 2.873 35.379 32.500 0.009 0.000 1.204 12 K HN 0.548 nan 8.250 nan 0.000 0.427 13 R N 1.682 122.205 120.500 0.040 0.000 2.539 13 R HA 0.214 4.554 4.340 -0.000 0.000 0.275 13 R C -2.167 174.143 176.300 0.018 0.000 1.077 13 R CA -1.567 54.549 56.100 0.027 0.000 1.097 13 R CB 0.119 30.426 30.300 0.011 0.000 1.018 13 R HN 0.215 nan 8.270 nan 0.000 0.483 14 P HA -0.010 nan 4.420 nan 0.000 0.268 14 P C 0.374 177.676 177.300 0.003 0.000 1.204 14 P CA 0.902 64.009 63.100 0.013 0.000 0.768 14 P CB 0.781 32.486 31.700 0.008 0.000 0.842 15 G N 1.613 110.414 108.800 0.002 0.000 2.241 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 15 G C 0.571 175.463 174.900 -0.013 0.000 0.998 15 G CA 0.360 45.457 45.100 -0.005 0.000 0.621 15 G HN 0.768 nan 8.290 nan 0.000 0.519 16 S N -0.545 115.146 115.700 -0.014 0.000 2.632 16 S HA 0.768 5.238 4.470 -0.000 0.000 0.267 16 S C 0.333 174.908 174.600 -0.041 0.000 1.193 16 S CA 0.716 58.901 58.200 -0.024 0.000 1.003 16 S CB 1.820 65.008 63.200 -0.019 0.000 1.073 16 S HN 1.577 nan 8.310 nan 0.000 0.553 17 S N -1.180 114.487 115.700 -0.055 0.000 2.566 17 S HA 0.695 5.165 4.470 -0.000 0.000 0.298 17 S C -1.228 173.310 174.600 -0.103 0.000 1.083 17 S CA -0.639 57.511 58.200 -0.083 0.000 0.978 17 S CB 1.372 64.522 63.200 -0.083 0.000 1.073 17 S HN 1.104 nan 8.310 nan 0.000 0.491 18 V N 2.944 122.766 119.914 -0.152 0.000 2.876 18 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 18 V C -1.081 174.876 176.094 -0.227 0.000 1.085 18 V CA -0.157 62.034 62.300 -0.182 0.000 0.945 18 V CB 2.394 34.079 31.823 -0.229 0.000 1.017 18 V HN 1.010 nan 8.190 nan 0.000 0.428 19 T N 5.194 119.636 114.554 -0.187 0.000 2.847 19 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 19 T C -0.873 173.734 174.700 -0.154 0.000 0.998 19 T CA -0.295 61.700 62.100 -0.175 0.000 0.967 19 T CB 1.376 70.193 68.868 -0.085 0.000 0.954 19 T HN 0.525 nan 8.240 nan 0.000 0.441 20 V N 3.818 123.568 119.914 -0.272 0.000 2.435 20 V HA 0.648 4.768 4.120 -0.000 0.000 0.290 20 V C 0.421 176.474 176.094 -0.068 0.000 1.030 20 V CA -0.779 61.398 62.300 -0.205 0.000 0.881 20 V CB 1.726 33.343 31.823 -0.343 0.000 0.983 20 V HN 1.036 nan 8.190 nan 0.000 0.445 21 S N 2.996 118.736 115.700 0.065 0.000 2.651 21 S HA 0.668 5.138 4.470 -0.000 0.000 0.291 21 S C -0.508 174.170 174.600 0.131 0.000 1.141 21 S CA -0.731 57.460 58.200 -0.014 0.000 1.027 21 S CB 1.770 64.875 63.200 -0.157 0.000 1.043 21 S HN 0.908 nan 8.310 nan 0.000 0.530 22 c N 2.514 121.118 118.600 0.006 0.000 2.781 22 c HA 0.582 5.152 4.570 -0.000 0.000 0.348 22 c C -0.598 173.427 174.090 -0.108 0.000 1.051 22 c CA -0.581 55.734 56.329 -0.023 0.000 1.347 22 c CB -0.340 42.093 42.510 -0.127 0.000 1.846 22 c HN 1.072 nan 8.230 nan 0.000 0.473 23 K N 4.388 124.724 120.400 -0.108 0.000 2.234 23 K HA 0.729 5.049 4.320 -0.000 0.000 0.277 23 K C 0.018 176.560 176.600 -0.097 0.000 1.038 23 K CA -0.032 56.172 56.287 -0.139 0.000 0.888 23 K CB 1.165 33.592 32.500 -0.122 0.000 1.091 23 K HN 0.835 nan 8.250 nan 0.000 0.467 24 A N 2.561 125.319 122.820 -0.103 0.000 2.306 24 A HA 0.633 4.953 4.320 -0.000 0.000 0.330 24 A C -0.994 176.553 177.584 -0.062 0.000 1.146 24 A CA -0.612 51.398 52.037 -0.045 0.000 0.827 24 A CB 1.038 20.075 19.000 0.061 0.000 1.178 24 A HN 0.768 nan 8.150 nan 0.000 0.490 25 S N -0.311 115.362 115.700 -0.044 0.000 2.652 25 S HA 0.634 5.104 4.470 -0.000 0.000 0.273 25 S C 0.050 174.627 174.600 -0.038 0.000 1.172 25 S CA 0.171 58.348 58.200 -0.039 0.000 1.009 25 S CB 0.823 63.998 63.200 -0.041 0.000 1.094 25 S HN 2.563 nan 8.310 nan 0.000 0.471 26 G N 1.365 110.147 108.800 -0.030 0.000 2.738 26 G HA2 0.328 4.287 3.960 -0.000 0.000 0.195 26 G HA3 0.328 4.287 3.960 -0.000 0.000 0.195 26 G C 0.375 175.248 174.900 -0.045 0.000 1.001 26 G CA 0.218 45.294 45.100 -0.040 0.000 0.759 26 G HN 1.545 nan 8.290 nan 0.000 0.494 27 G N -0.290 108.492 108.800 -0.031 0.000 3.166 27 G HA2 0.581 4.541 3.960 -0.000 0.000 0.267 27 G HA3 0.581 4.541 3.960 -0.000 0.000 0.267 27 G C -0.478 174.484 174.900 0.104 0.000 1.256 27 G CA 0.648 45.745 45.100 -0.005 0.000 0.859 27 G HN 1.089 nan 8.290 nan 0.000 0.590 28 S N -0.111 115.719 115.700 0.217 0.000 2.592 28 S HA 0.269 4.739 4.470 -0.000 0.000 0.305 28 S C 0.915 175.692 174.600 0.295 0.000 1.118 28 S CA -0.620 57.732 58.200 0.253 0.000 1.075 28 S CB -0.337 63.011 63.200 0.247 0.000 1.107 28 S HN 0.499 nan 8.310 nan 0.000 0.503 29 F N 4.845 124.846 119.950 0.085 0.000 2.091 29 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 29 F C 2.263 178.095 175.800 0.052 0.000 1.103 29 F CA 2.243 60.278 58.000 0.059 0.000 1.228 29 F CB -0.649 38.363 39.000 0.020 0.000 0.984 29 F HN 0.602 nan 8.300 nan 0.000 0.477 30 S N -0.817 114.890 115.700 0.011 0.000 2.382 30 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 30 S C 1.848 176.327 174.600 -0.202 0.000 1.027 30 S CA 1.681 59.807 58.200 -0.123 0.000 0.991 30 S CB -0.887 62.326 63.200 0.022 0.000 0.823 30 S HN 0.662 nan 8.310 nan 0.000 0.469 31 T N -1.375 113.040 114.554 -0.232 0.000 3.144 31 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 31 T C -0.253 174.084 174.700 -0.604 0.000 1.089 31 T CA -0.209 61.648 62.100 -0.406 0.000 0.989 31 T CB -0.291 68.279 68.868 -0.496 0.000 0.992 31 T HN 0.176 nan 8.240 nan 0.000 0.540 32 Y N 1.199 121.420 120.300 -0.132 0.000 2.409 32 Y HA 0.672 5.222 4.550 0.000 0.000 0.343 32 Y C 0.354 176.169 175.900 -0.141 0.000 0.973 32 Y CA -1.954 56.083 58.100 -0.105 0.000 1.064 32 Y CB 1.501 39.913 38.460 -0.080 0.000 1.207 32 Y HN 0.192 nan 8.280 nan 0.000 0.452 33 A N 4.076 126.948 122.820 0.086 0.000 2.492 33 A HA 0.421 4.741 4.320 -0.000 0.000 0.254 33 A C -0.778 176.802 177.584 -0.006 0.000 1.091 33 A CA -0.215 51.842 52.037 0.034 0.000 0.768 33 A CB -0.166 18.890 19.000 0.092 0.000 1.028 33 A HN 0.815 nan 8.150 nan 0.000 0.498 34 L N 3.188 124.363 121.223 -0.080 0.000 2.325 34 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 34 L C -0.150 176.597 176.870 -0.206 0.000 1.004 34 L CA -0.070 54.652 54.840 -0.196 0.000 0.823 34 L CB 1.588 43.514 42.059 -0.221 0.000 1.236 34 L HN 0.719 nan 8.230 nan 0.000 0.415 35 S N 2.830 118.303 115.700 -0.379 0.000 2.704 35 S HA 0.594 5.064 4.470 -0.000 0.000 0.305 35 S C -1.584 172.672 174.600 -0.574 0.000 1.107 35 S CA -0.387 57.638 58.200 -0.291 0.000 0.993 35 S CB 1.275 64.401 63.200 -0.122 0.000 1.110 35 S HN 0.549 nan 8.310 nan 0.000 0.534 36 W N 0.840 121.979 121.300 -0.267 0.000 2.600 36 W HA 0.650 5.310 4.660 -0.000 0.000 0.325 36 W C -1.179 175.235 176.519 -0.175 0.000 1.034 36 W CA -0.525 56.706 57.345 -0.190 0.000 1.226 36 W CB 1.313 30.693 29.460 -0.134 0.000 1.379 36 W HN 0.262 nan 8.180 nan 0.000 0.466 37 V N 4.411 124.439 119.914 0.190 0.000 2.588 37 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 37 V C -0.161 176.113 176.094 0.300 0.000 1.042 37 V CA -1.245 61.211 62.300 0.260 0.000 0.877 37 V CB 1.663 33.701 31.823 0.359 0.000 0.996 37 V HN 0.592 nan 8.190 nan 0.000 0.425 38 R N 3.326 123.906 120.500 0.132 0.000 2.832 38 R HA 0.850 5.190 4.340 -0.000 0.000 0.271 38 R C -0.953 175.362 176.300 0.025 0.000 0.996 38 R CA -0.899 55.133 56.100 -0.113 0.000 0.977 38 R CB 2.200 32.111 30.300 -0.648 0.000 1.168 38 R HN 0.648 nan 8.270 nan 0.000 0.482 39 Q N 1.858 121.643 119.800 -0.026 0.000 2.309 39 Q HA 0.461 4.801 4.340 -0.000 0.000 0.254 39 Q C -1.544 174.459 176.000 0.003 0.000 0.938 39 Q CA -0.574 55.264 55.803 0.059 0.000 0.789 39 Q CB 2.166 31.009 28.738 0.176 0.000 1.313 39 Q HN 0.875 nan 8.270 nan 0.000 0.438 40 A N 4.609 127.440 122.820 0.018 0.000 2.332 40 A HA 0.561 4.881 4.320 -0.000 0.000 0.258 40 A C -2.309 175.306 177.584 0.051 0.000 1.087 40 A CA -1.229 50.826 52.037 0.031 0.000 0.802 40 A CB -0.142 18.890 19.000 0.052 0.000 1.042 40 A HN 0.624 nan 8.150 nan 0.000 0.489 41 P HA 0.157 nan 4.420 nan 0.000 0.256 41 P C 0.899 178.238 177.300 0.065 0.000 1.173 41 P CA 2.182 65.321 63.100 0.065 0.000 0.768 41 P CB 0.203 31.953 31.700 0.083 0.000 0.758 42 G N 2.108 110.944 108.800 0.059 0.000 2.168 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 42 G C 0.385 175.317 174.900 0.053 0.000 0.997 42 G CA -0.163 44.970 45.100 0.055 0.000 0.708 42 G HN 0.474 nan 8.290 nan 0.000 0.520 43 R N -0.456 120.078 120.500 0.057 0.000 3.055 43 R HA 0.763 5.103 4.340 -0.000 0.000 0.231 43 R C 1.005 177.343 176.300 0.063 0.000 1.443 43 R CA -0.041 56.094 56.100 0.059 0.000 1.063 43 R CB -0.033 30.305 30.300 0.064 0.000 1.514 43 R HN 0.347 nan 8.270 nan 0.000 0.510 44 G N -0.012 108.830 108.800 0.070 0.000 2.543 44 G HA2 0.479 4.439 3.960 -0.000 0.000 0.290 44 G HA3 0.479 4.439 3.960 -0.000 0.000 0.290 44 G C -0.402 174.562 174.900 0.107 0.000 1.310 44 G CA -0.711 44.435 45.100 0.078 0.000 1.025 44 G HN 0.224 nan 8.290 nan 0.000 0.502 45 L N -0.187 121.112 121.223 0.126 0.000 2.350 45 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 45 L C 0.238 177.244 176.870 0.226 0.000 1.099 45 L CA -0.221 54.731 54.840 0.187 0.000 0.808 45 L CB 1.380 43.565 42.059 0.210 0.000 1.149 45 L HN 0.529 nan 8.230 nan 0.000 0.442 46 E N 1.960 122.319 120.200 0.264 0.000 2.260 46 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 46 E C -1.725 175.106 176.600 0.386 0.000 0.887 46 E CA -0.763 55.823 56.400 0.310 0.000 0.777 46 E CB 1.468 31.332 29.700 0.274 0.000 1.205 46 E HN 0.481 nan 8.360 nan 0.000 0.414 47 W N 6.801 128.267 121.300 0.276 0.000 2.304 47 W HA 0.186 4.846 4.660 -0.000 0.000 0.313 47 W C 0.175 176.893 176.519 0.331 0.000 1.323 47 W CA 0.021 57.539 57.345 0.288 0.000 1.223 47 W CB 0.690 30.328 29.460 0.297 0.000 1.237 47 W HN 0.713 nan 8.180 nan 0.000 0.535 48 M N 4.519 123.870 119.600 -0.415 0.000 2.556 48 M HA 0.352 4.832 4.480 -0.000 0.000 0.264 48 M C 1.041 176.847 176.300 -0.824 0.000 1.163 48 M CA 1.117 56.172 55.300 -0.407 0.000 1.186 48 M CB 0.151 32.450 32.600 -0.502 0.000 1.321 48 M HN 0.561 nan 8.290 nan 0.000 0.485 49 G N -0.940 107.051 108.800 -1.349 0.000 2.315 49 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 49 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 49 G C -1.631 173.097 174.900 -0.287 0.000 1.300 49 G CA -0.337 44.172 45.100 -0.985 0.000 0.843 49 G HN 0.396 nan 8.290 nan 0.000 0.527 50 G N -2.140 106.723 108.800 0.105 0.000 2.608 50 G HA2 0.850 4.810 3.960 -0.000 0.000 0.291 50 G HA3 0.850 4.810 3.960 -0.000 0.000 0.291 50 G C -1.293 173.678 174.900 0.119 0.000 1.425 50 G CA 0.561 45.776 45.100 0.191 0.000 0.787 50 G HN 1.848 nan 8.290 nan 0.000 0.484 51 V N -0.445 119.519 119.914 0.084 0.000 4.087 51 V HA 0.840 4.960 4.120 -0.000 0.000 0.307 51 V C -2.252 173.828 176.094 -0.024 0.000 1.472 51 V CA -1.055 61.264 62.300 0.032 0.000 0.924 51 V CB 1.808 33.675 31.823 0.073 0.000 1.193 51 V HN 0.570 nan 8.190 nan 0.000 0.472 52 P HA 0.356 nan 4.420 nan 0.000 0.197 52 P C -0.399 176.867 177.300 -0.056 0.000 0.987 52 P CA -0.013 62.999 63.100 -0.147 0.000 1.052 52 P CB 0.430 31.913 31.700 -0.362 0.000 0.792 53 L N 2.303 123.481 121.223 -0.075 0.000 2.513 53 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 53 L C 0.904 177.755 176.870 -0.031 0.000 1.187 53 L CA 0.439 55.255 54.840 -0.040 0.000 0.895 53 L CB -0.403 41.621 42.059 -0.057 0.000 1.147 53 L HN 0.146 nan 8.230 nan 0.000 0.483 54 L N 1.956 123.172 121.223 -0.011 0.000 4.884 54 L HA -0.270 4.070 4.340 -0.000 0.000 0.430 54 L C 0.947 177.815 176.870 -0.003 0.000 1.087 54 L CA 0.425 55.261 54.840 -0.007 0.000 1.033 54 L CB -2.502 39.548 42.059 -0.015 0.000 2.030 54 L HN 1.025 nan 8.230 nan 0.000 0.762 55 T N -1.963 112.591 114.554 0.000 0.000 3.361 55 T HA -0.225 4.125 4.350 -0.000 0.000 0.417 55 T C 0.052 174.750 174.700 -0.004 0.000 0.769 55 T CA 1.060 63.165 62.100 0.009 0.000 2.085 55 T CB -2.144 66.743 68.868 0.033 0.000 1.689 55 T HN 0.443 nan 8.240 nan 0.000 0.639 56 I N 2.684 123.242 120.570 -0.020 0.000 2.308 56 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 56 I C 1.419 177.505 176.117 -0.051 0.000 1.078 56 I CA -0.500 60.783 61.300 -0.029 0.000 1.292 56 I CB 0.584 38.570 38.000 -0.025 0.000 1.423 56 I HN 0.617 nan 8.210 nan 0.000 0.493 57 T N 2.323 116.815 114.554 -0.104 0.000 2.902 57 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 57 T C -0.268 174.256 174.700 -0.294 0.000 0.992 57 T CA -0.877 61.075 62.100 -0.247 0.000 1.015 57 T CB 1.951 70.560 68.868 -0.431 0.000 1.044 57 T HN 0.661 nan 8.240 nan 0.000 0.520 58 N N 0.782 119.259 118.700 -0.371 0.000 2.572 58 N HA 0.307 5.047 4.740 -0.000 0.000 0.287 58 N C -2.015 173.439 175.510 -0.093 0.000 1.136 58 N CA -0.588 52.400 53.050 -0.103 0.000 0.900 58 N CB 1.202 39.810 38.487 0.201 0.000 1.484 58 N HN 0.560 nan 8.380 nan 0.000 0.526 59 Y N 1.139 121.551 120.300 0.185 0.000 2.446 59 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 59 Y C 0.504 176.519 175.900 0.190 0.000 1.055 59 Y CA -0.993 57.160 58.100 0.088 0.000 1.101 59 Y CB 1.650 40.157 38.460 0.079 0.000 1.221 59 Y HN 0.484 nan 8.280 nan 0.000 0.460 60 A N 4.033 127.043 122.820 0.317 0.000 2.440 60 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 60 A C -1.740 176.002 177.584 0.264 0.000 1.089 60 A CA -1.185 51.090 52.037 0.396 0.000 0.779 60 A CB 0.054 19.301 19.000 0.413 0.000 1.022 60 A HN 0.664 nan 8.150 nan 0.000 0.492 61 P HA -0.193 nan 4.420 nan 0.000 0.217 61 P C 1.570 178.869 177.300 -0.001 0.000 1.148 61 P CA 1.360 64.522 63.100 0.103 0.000 0.828 61 P CB 0.104 31.856 31.700 0.087 0.000 0.783 62 R N -1.584 118.845 120.500 -0.118 0.000 2.193 62 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 62 R C 1.074 177.060 176.300 -0.524 0.000 1.110 62 R CA 1.271 57.149 56.100 -0.371 0.000 0.988 62 R CB -0.353 29.598 30.300 -0.581 0.000 0.871 62 R HN 0.167 nan 8.270 nan 0.000 0.458 63 F N -0.584 119.378 119.950 0.020 0.000 2.727 63 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 63 F C 0.440 176.192 175.800 -0.080 0.000 1.107 63 F CA -0.561 57.417 58.000 -0.037 0.000 1.277 63 F CB -0.230 38.730 39.000 -0.067 0.000 1.079 63 F HN -0.075 nan 8.300 nan 0.000 0.594 64 Q N 1.181 121.043 119.800 0.104 0.000 2.308 64 Q HA 0.312 4.652 4.340 -0.000 0.000 0.313 64 Q C 1.208 177.212 176.000 0.008 0.000 1.075 64 Q CA 1.338 57.175 55.803 0.057 0.000 0.995 64 Q CB 0.161 28.966 28.738 0.111 0.000 1.107 64 Q HN 0.599 nan 8.270 nan 0.000 0.380 65 G N 4.062 112.837 108.800 -0.041 0.000 2.194 65 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 65 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 65 G C 0.816 175.685 174.900 -0.052 0.000 0.987 65 G CA 0.306 45.387 45.100 -0.033 0.000 0.635 65 G HN 0.598 nan 8.290 nan 0.000 0.520 66 R N -0.803 119.657 120.500 -0.067 0.000 2.517 66 R HA 0.463 4.803 4.340 -0.000 0.000 0.265 66 R C 0.495 176.713 176.300 -0.137 0.000 0.921 66 R CA 0.067 56.131 56.100 -0.061 0.000 1.054 66 R CB 0.813 31.124 30.300 0.018 0.000 1.340 66 R HN 0.469 nan 8.270 nan 0.000 0.551 67 I N 0.738 121.158 120.570 -0.250 0.000 2.603 67 I HA 0.356 4.526 4.170 -0.000 0.000 0.300 67 I C -1.268 174.507 176.117 -0.571 0.000 1.017 67 I CA -0.399 60.659 61.300 -0.403 0.000 1.098 67 I CB 2.513 40.242 38.000 -0.452 0.000 1.279 67 I HN -0.123 nan 8.210 nan 0.000 0.437 68 T N 7.469 121.793 114.554 -0.383 0.000 3.143 68 T HA 0.486 4.836 4.350 -0.000 0.000 0.312 68 T C -0.628 174.062 174.700 -0.016 0.000 0.986 68 T CA -0.259 61.731 62.100 -0.182 0.000 1.024 68 T CB 0.916 69.727 68.868 -0.095 0.000 1.030 68 T HN 0.293 nan 8.240 nan 0.000 0.448 69 I N 3.794 124.513 120.570 0.248 0.000 2.377 69 I HA 0.559 4.729 4.170 -0.000 0.000 0.293 69 I C 0.576 176.838 176.117 0.243 0.000 0.987 69 I CA -0.568 60.879 61.300 0.244 0.000 1.185 69 I CB 1.799 40.017 38.000 0.364 0.000 1.341 69 I HN 0.669 nan 8.210 nan 0.000 0.455 70 T N 2.460 117.163 114.554 0.249 0.000 2.906 70 T HA 0.895 5.245 4.350 -0.000 0.000 0.295 70 T C -0.677 174.236 174.700 0.355 0.000 1.075 70 T CA -0.895 61.349 62.100 0.239 0.000 1.005 70 T CB 2.248 71.206 68.868 0.150 0.000 1.136 70 T HN 0.655 nan 8.240 nan 0.000 0.498 71 A N 0.786 123.794 122.820 0.313 0.000 2.454 71 A HA 0.757 5.077 4.320 -0.000 0.000 0.302 71 A C -1.385 176.425 177.584 0.378 0.000 1.079 71 A CA -0.688 51.599 52.037 0.416 0.000 0.731 71 A CB 1.791 20.990 19.000 0.332 0.000 1.299 71 A HN 0.840 nan 8.150 nan 0.000 0.413 72 D N 0.742 121.384 120.400 0.403 0.000 2.389 72 D HA 0.307 4.947 4.640 -0.000 0.000 0.256 72 D C 0.832 177.213 176.300 0.135 0.000 1.239 72 D CA -0.389 53.755 54.000 0.240 0.000 0.925 72 D CB 0.781 41.718 40.800 0.228 0.000 1.145 72 D HN 0.506 nan 8.370 nan 0.000 0.542 73 R N 0.761 121.405 120.500 0.242 0.000 2.193 73 R HA -0.099 4.240 4.340 -0.000 0.000 0.229 73 R C 1.997 178.309 176.300 0.020 0.000 1.110 73 R CA 1.383 57.609 56.100 0.210 0.000 0.988 73 R CB 0.016 30.469 30.300 0.255 0.000 0.871 73 R HN 0.397 nan 8.270 nan 0.000 0.458 74 S N -0.276 115.435 115.700 0.018 0.000 2.447 74 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 74 S C 1.709 176.274 174.600 -0.058 0.000 1.006 74 S CA 1.345 59.541 58.200 -0.008 0.000 0.957 74 S CB -0.062 63.145 63.200 0.012 0.000 0.773 74 S HN 0.422 nan 8.310 nan 0.000 0.507 75 T N -3.401 111.083 114.554 -0.118 0.000 3.111 75 T HA 0.387 4.737 4.350 -0.000 0.000 0.284 75 T C 0.470 174.956 174.700 -0.356 0.000 0.983 75 T CA 0.288 62.290 62.100 -0.162 0.000 0.900 75 T CB -0.223 68.596 68.868 -0.082 0.000 1.132 75 T HN 0.237 nan 8.240 nan 0.000 0.531 76 S N 0.957 116.265 115.700 -0.654 0.000 3.533 76 S HA -0.146 4.324 4.470 -0.000 0.000 0.347 76 S C 0.231 174.033 174.600 -1.331 0.000 1.101 76 S CA 1.016 58.348 58.200 -1.446 0.000 1.009 76 S CB -2.128 60.678 63.200 -0.656 0.000 0.916 76 S HN 0.829 nan 8.310 nan 0.000 0.496 77 T N 1.591 115.652 114.554 -0.822 0.000 2.797 77 T HA 0.712 5.062 4.350 -0.000 0.000 0.279 77 T C 0.150 174.773 174.700 -0.129 0.000 0.991 77 T CA 0.132 61.986 62.100 -0.409 0.000 0.979 77 T CB 1.783 70.447 68.868 -0.340 0.000 0.943 77 T HN 0.514 nan 8.240 nan 0.000 0.444 78 A N 2.967 125.773 122.820 -0.023 0.000 2.320 78 A HA 0.845 5.165 4.320 -0.000 0.000 0.334 78 A C -1.542 176.072 177.584 0.051 0.000 1.147 78 A CA -0.677 51.492 52.037 0.221 0.000 0.820 78 A CB 0.749 19.934 19.000 0.309 0.000 1.218 78 A HN 0.837 nan 8.150 nan 0.000 0.482 79 Y N 0.177 120.692 120.300 0.359 0.000 2.442 79 Y HA 0.536 5.086 4.550 -0.000 0.000 0.344 79 Y C -0.476 175.378 175.900 -0.077 0.000 0.976 79 Y CA -0.699 57.500 58.100 0.165 0.000 1.040 79 Y CB 2.214 40.703 38.460 0.047 0.000 1.228 79 Y HN 0.623 nan 8.280 nan 0.000 0.451 80 L N 3.754 124.705 121.223 -0.454 0.000 2.305 80 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 80 L C -0.654 175.894 176.870 -0.537 0.000 1.013 80 L CA -0.363 53.943 54.840 -0.889 0.000 0.819 80 L CB 1.332 42.148 42.059 -2.071 0.000 1.227 80 L HN 0.752 nan 8.230 nan 0.000 0.417 81 E N 5.328 125.306 120.200 -0.370 0.000 2.227 81 E HA 0.765 5.115 4.350 -0.000 0.000 0.268 81 E C -1.871 174.544 176.600 -0.309 0.000 0.907 81 E CA -0.720 55.505 56.400 -0.291 0.000 0.786 81 E CB 1.534 31.120 29.700 -0.189 0.000 1.191 81 E HN 0.754 nan 8.360 nan 0.000 0.411 82 L N 2.865 124.084 121.223 -0.005 0.000 2.643 82 L HA 0.466 4.806 4.340 -0.000 0.000 0.257 82 L C -0.787 176.102 176.870 0.031 0.000 0.922 82 L CA -0.847 54.000 54.840 0.013 0.000 0.909 82 L CB 2.037 44.094 42.059 -0.002 0.000 1.424 82 L HN 0.548 nan 8.230 nan 0.000 0.422 83 R N 1.890 122.422 120.500 0.053 0.000 2.832 83 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 83 R C -2.052 174.289 176.300 0.068 0.000 0.996 83 R CA -1.887 54.245 56.100 0.053 0.000 0.977 83 R CB 1.684 32.019 30.300 0.057 0.000 1.168 83 R HN 0.192 nan 8.270 nan 0.000 0.482 84 P HA -0.156 nan 4.420 nan 0.000 0.216 84 P C 0.408 177.760 177.300 0.088 0.000 1.150 84 P CA 1.319 64.461 63.100 0.071 0.000 0.843 84 P CB 0.354 32.083 31.700 0.048 0.000 0.787 85 E N -0.753 119.496 120.200 0.081 0.000 2.331 85 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 85 E C 1.254 177.928 176.600 0.123 0.000 1.008 85 E CA 0.909 57.364 56.400 0.092 0.000 0.843 85 E CB -0.868 28.881 29.700 0.081 0.000 0.761 85 E HN 0.352 nan 8.360 nan 0.000 0.507 86 D N 0.016 120.501 120.400 0.141 0.000 2.349 86 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 86 D C -0.078 176.354 176.300 0.221 0.000 1.029 86 D CA 0.402 54.521 54.000 0.198 0.000 0.879 86 D CB -0.048 40.863 40.800 0.186 0.000 0.906 86 D HN 0.044 nan 8.370 nan 0.000 0.528 87 T N 1.505 116.158 114.554 0.165 0.000 2.871 87 T HA 0.383 4.733 4.350 -0.000 0.000 0.296 87 T C 0.288 175.066 174.700 0.130 0.000 0.998 87 T CA 0.148 62.347 62.100 0.165 0.000 1.162 87 T CB 0.773 69.732 68.868 0.152 0.000 0.947 87 T HN 0.186 nan 8.240 nan 0.000 0.536 88 A N 3.179 126.080 122.820 0.134 0.000 2.415 88 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 88 A C -1.353 176.213 177.584 -0.030 0.000 1.019 88 A CA -0.780 51.247 52.037 -0.018 0.000 0.603 88 A CB 0.713 19.581 19.000 -0.220 0.000 1.382 88 A HN 0.553 nan 8.150 nan 0.000 0.483 89 V N 1.075 120.901 119.914 -0.146 0.000 2.394 89 V HA 0.482 4.602 4.120 -0.000 0.000 0.282 89 V C -1.251 174.649 176.094 -0.323 0.000 1.031 89 V CA -0.082 62.111 62.300 -0.179 0.000 0.881 89 V CB 0.690 32.371 31.823 -0.237 0.000 0.982 89 V HN 0.636 nan 8.190 nan 0.000 0.451 90 Y N 4.619 124.828 120.300 -0.152 0.000 2.328 90 Y HA 0.593 5.143 4.550 0.000 0.000 0.337 90 Y C -0.330 175.586 175.900 0.026 0.000 1.008 90 Y CA -0.575 57.533 58.100 0.013 0.000 1.129 90 Y CB 1.206 39.689 38.460 0.038 0.000 1.185 90 Y HN 0.528 nan 8.280 nan 0.000 0.476 91 Y N 1.729 122.250 120.300 0.368 0.000 2.429 91 Y HA 0.521 5.071 4.550 -0.000 0.000 0.342 91 Y C 0.074 175.976 175.900 0.004 0.000 1.004 91 Y CA -1.347 56.915 58.100 0.269 0.000 1.075 91 Y CB 1.284 39.986 38.460 0.404 0.000 1.214 91 Y HN 0.672 nan 8.280 nan 0.000 0.455 92 c N 0.802 119.281 118.600 -0.201 0.000 2.370 92 c HA 0.979 5.549 4.570 -0.000 0.000 0.354 92 c C 0.080 173.773 174.090 -0.662 0.000 1.218 92 c CA -0.854 54.925 56.329 -0.917 0.000 2.154 92 c CB 0.073 41.817 42.510 -1.277 0.000 2.391 92 c HN 0.969 nan 8.230 nan 0.000 0.540 93 A N 2.972 125.250 122.820 -0.902 0.000 2.402 93 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 93 A C -0.472 176.645 177.584 -0.779 0.000 1.051 93 A CA -0.487 50.903 52.037 -1.079 0.000 0.716 93 A CB 0.869 18.712 19.000 -1.929 0.000 1.223 93 A HN 1.023 nan 8.150 nan 0.000 0.425 94 R N 2.317 122.567 120.500 -0.417 0.000 2.540 94 R HA 0.412 4.752 4.340 -0.000 0.000 0.287 94 R C 0.097 176.410 176.300 0.023 0.000 0.980 94 R CA -0.336 55.663 56.100 -0.168 0.000 0.966 94 R CB 0.910 31.149 30.300 -0.102 0.000 1.106 94 R HN 0.913 nan 8.270 nan 0.000 0.480 95 E N 1.871 122.144 120.200 0.122 0.000 2.408 95 E HA 0.238 4.588 4.350 -0.000 0.000 0.259 95 E C -0.049 176.602 176.600 0.086 0.000 1.110 95 E CA -0.640 55.861 56.400 0.167 0.000 0.929 95 E CB 0.613 30.414 29.700 0.169 0.000 0.971 95 E HN 0.677 nan 8.360 nan 0.000 0.438 96 G N 0.213 109.041 108.800 0.046 0.000 2.557 96 G HA2 0.489 4.449 3.960 -0.000 0.000 0.302 96 G HA3 0.489 4.449 3.960 -0.000 0.000 0.302 96 G C -0.575 174.309 174.900 -0.026 0.000 1.311 96 G CA -0.181 44.927 45.100 0.014 0.000 1.030 96 G HN 0.690 nan 8.290 nan 0.000 0.509 97 T N -2.917 111.620 114.554 -0.028 0.000 2.924 97 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 97 T C 0.247 174.957 174.700 0.016 0.000 1.045 97 T CA -0.245 61.855 62.100 -0.001 0.000 1.015 97 T CB 1.355 70.207 68.868 -0.027 0.000 1.103 97 T HN 0.865 nan 8.240 nan 0.000 0.496 98 T N -1.023 113.550 114.554 0.031 0.000 2.884 98 T HA 0.469 4.819 4.350 -0.000 0.000 0.298 98 T C 1.516 176.227 174.700 0.019 0.000 0.998 98 T CA 0.071 62.183 62.100 0.020 0.000 1.124 98 T CB 0.119 69.000 68.868 0.022 0.000 0.931 98 T HN 1.970 nan 8.240 nan 0.000 0.531 99 G N 2.496 111.302 108.800 0.011 0.000 2.402 99 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.300 99 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.300 99 G C 0.126 175.034 174.900 0.015 0.000 0.987 99 G CA -0.065 45.042 45.100 0.011 0.000 0.881 99 G HN 0.883 nan 8.290 nan 0.000 0.512 100 F N -0.580 119.349 119.950 -0.036 0.000 2.440 100 F HA 0.191 4.718 4.527 -0.000 0.000 0.379 100 F C 1.720 177.520 175.800 0.000 0.000 1.061 100 F CA -0.105 57.819 58.000 -0.127 0.000 1.026 100 F CB 0.154 38.952 39.000 -0.337 0.000 0.967 100 F HN 0.214 nan 8.300 nan 0.000 0.547 101 A N 2.805 125.659 122.820 0.057 0.000 2.115 101 A HA 0.095 4.415 4.320 -0.000 0.000 0.211 101 A C 0.032 177.445 177.584 -0.284 0.000 1.169 101 A CA 0.283 52.242 52.037 -0.129 0.000 0.787 101 A CB -0.150 18.645 19.000 -0.342 0.000 0.858 101 A HN 0.728 nan 8.150 nan 0.000 0.474 102 H N -2.487 116.607 119.070 0.041 0.000 2.489 102 H HA 0.525 5.081 4.556 -0.000 0.000 0.343 102 H C -1.526 173.728 175.328 -0.124 0.000 1.086 102 H CA -0.395 55.676 56.048 0.038 0.000 1.198 102 H CB 0.817 30.550 29.762 -0.047 0.000 1.490 102 H HN 0.449 nan 8.280 nan 0.000 0.504 103 W N 1.075 122.401 121.300 0.043 0.000 2.950 103 W HA 0.581 5.241 4.660 0.000 0.000 0.340 103 W C 0.521 177.065 176.519 0.041 0.000 1.139 103 W CA -0.971 56.373 57.345 -0.002 0.000 1.188 103 W CB 1.459 30.881 29.460 -0.063 0.000 1.426 103 W HN 0.769 nan 8.180 nan 0.000 0.531 104 G N 0.910 109.876 108.800 0.278 0.000 2.588 104 G HA2 0.257 4.217 3.960 -0.000 0.000 0.281 104 G HA3 0.257 4.217 3.960 -0.000 0.000 0.281 104 G C 0.602 175.685 174.900 0.306 0.000 1.236 104 G CA -0.403 44.821 45.100 0.206 0.000 0.969 104 G HN 0.519 nan 8.290 nan 0.000 0.504 105 Q N -0.300 119.620 119.800 0.200 0.000 2.488 105 Q HA 0.209 4.549 4.340 -0.000 0.000 0.211 105 Q C 0.840 176.946 176.000 0.176 0.000 0.967 105 Q CA 0.961 56.876 55.803 0.187 0.000 0.926 105 Q CB -0.456 28.341 28.738 0.099 0.000 0.992 105 Q HN 1.777 nan 8.270 nan 0.000 0.506 106 G N 0.217 109.093 108.800 0.125 0.000 2.721 106 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 106 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 106 G C -0.875 173.957 174.900 -0.113 0.000 1.236 106 G CA -0.213 44.743 45.100 -0.241 0.000 0.786 106 G HN 0.238 nan 8.290 nan 0.000 0.616 107 T N 1.854 116.348 114.554 -0.099 0.000 2.881 107 T HA 0.511 4.861 4.350 -0.000 0.000 0.291 107 T C -0.161 174.552 174.700 0.021 0.000 0.990 107 T CA -0.473 61.625 62.100 -0.002 0.000 0.976 107 T CB 1.628 70.533 68.868 0.061 0.000 0.970 107 T HN 1.214 nan 8.240 nan 0.000 0.438 108 L N 5.262 126.484 121.223 -0.001 0.000 2.281 108 L HA 0.640 4.980 4.340 -0.000 0.000 0.285 108 L C -0.887 176.014 176.870 0.052 0.000 1.074 108 L CA -0.106 54.748 54.840 0.023 0.000 0.817 108 L CB 0.554 42.600 42.059 -0.022 0.000 1.168 108 L HN 0.438 nan 8.230 nan 0.000 0.434 109 V N 4.649 124.642 119.914 0.131 0.000 2.378 109 V HA 0.434 4.554 4.120 -0.000 0.000 0.288 109 V C 0.041 176.205 176.094 0.116 0.000 1.016 109 V CA -0.467 61.888 62.300 0.091 0.000 0.840 109 V CB 1.517 33.364 31.823 0.039 0.000 0.994 109 V HN 0.855 nan 8.190 nan 0.000 0.431 110 T N 4.728 119.331 114.554 0.081 0.000 2.743 110 T HA 0.447 4.797 4.350 -0.000 0.000 0.292 110 T C -0.149 174.647 174.700 0.160 0.000 0.972 110 T CA -0.306 61.871 62.100 0.127 0.000 0.967 110 T CB 1.345 70.264 68.868 0.085 0.000 0.926 110 T HN 0.325 nan 8.240 nan 0.000 0.459 111 V N 3.756 123.769 119.914 0.164 0.000 2.304 111 V HA 0.662 4.782 4.120 -0.000 0.000 0.269 111 V C 0.181 176.366 176.094 0.150 0.000 1.036 111 V CA -0.348 62.034 62.300 0.135 0.000 0.840 111 V CB 0.693 32.575 31.823 0.098 0.000 1.036 111 V HN 0.917 nan 8.190 nan 0.000 0.466 112 S N 2.793 118.592 115.700 0.166 0.000 2.570 112 S HA 0.423 4.893 4.470 -0.000 0.000 0.270 112 S C 0.805 175.403 174.600 -0.003 0.000 1.149 112 S CA 0.153 58.406 58.200 0.089 0.000 0.837 112 S CB 2.253 65.543 63.200 0.151 0.000 1.124 112 S HN 0.811 nan 8.310 nan 0.000 0.465 113 S N 1.886 117.533 115.700 -0.089 0.000 2.548 113 S HA 0.439 4.909 4.470 -0.000 0.000 0.215 113 S C 0.973 175.450 174.600 -0.206 0.000 0.976 113 S CA 0.252 58.390 58.200 -0.103 0.000 0.908 113 S CB -0.381 62.769 63.200 -0.083 0.000 0.781 113 S HN 1.149 nan 8.310 nan 0.000 0.519 114 A N 1.667 124.241 122.820 -0.411 0.000 2.429 114 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 114 A C 0.403 177.629 177.584 -0.597 0.000 1.088 114 A CA -0.194 51.434 52.037 -0.681 0.000 0.784 114 A CB 0.052 18.268 19.000 -1.308 0.000 1.038 114 A HN 0.407 nan 8.150 nan 0.000 0.501 115 S N -0.410 115.047 115.700 -0.405 0.000 2.537 115 S HA 0.479 4.949 4.470 -0.000 0.000 0.301 115 S C 0.001 174.699 174.600 0.164 0.000 1.092 115 S CA -0.498 57.656 58.200 -0.077 0.000 1.048 115 S CB 1.460 64.643 63.200 -0.028 0.000 1.053 115 S HN 0.749 nan 8.310 nan 0.000 0.501 116 T N 3.508 118.274 114.554 0.353 0.000 2.871 116 T HA 0.166 4.516 4.350 -0.000 0.000 0.296 116 T C 0.016 174.898 174.700 0.304 0.000 0.998 116 T CA 0.500 62.871 62.100 0.451 0.000 1.162 116 T CB -0.163 68.879 68.868 0.290 0.000 0.947 116 T HN 0.498 nan 8.240 nan 0.000 0.536 117 K N 1.873 122.475 120.400 0.336 0.000 2.543 117 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 117 K C 0.102 176.761 176.600 0.100 0.000 0.934 117 K CA -0.759 55.642 56.287 0.190 0.000 0.810 117 K CB 1.604 34.186 32.500 0.137 0.000 1.315 117 K HN 0.716 nan 8.250 nan 0.000 0.433 118 G N 3.387 112.228 108.800 0.068 0.000 2.569 118 G HA2 0.317 4.277 3.960 -0.000 0.000 0.249 118 G HA3 0.317 4.277 3.960 -0.000 0.000 0.249 118 G C -2.405 172.448 174.900 -0.077 0.000 1.216 118 G CA -0.852 44.231 45.100 -0.028 0.000 0.845 118 G HN 0.453 nan 8.290 nan 0.000 0.568 119 P HA 0.323 nan 4.420 nan 0.000 0.281 119 P C -0.704 176.520 177.300 -0.128 0.000 1.264 119 P CA -0.526 62.529 63.100 -0.074 0.000 0.824 119 P CB 1.760 33.369 31.700 -0.152 0.000 1.092 120 S N 0.040 115.634 115.700 -0.176 0.000 2.437 120 S HA 0.365 4.835 4.470 -0.000 0.000 0.305 120 S C -0.138 174.095 174.600 -0.612 0.000 1.109 120 S CA -0.601 57.349 58.200 -0.416 0.000 1.099 120 S CB 0.750 63.660 63.200 -0.484 0.000 1.004 120 S HN 0.180 nan 8.310 nan 0.000 0.475 121 V N 4.924 124.492 119.914 -0.576 0.000 2.311 121 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 121 V C -1.003 174.834 176.094 -0.428 0.000 1.022 121 V CA -0.493 61.558 62.300 -0.415 0.000 0.830 121 V CB -0.247 31.440 31.823 -0.226 0.000 1.012 121 V HN 0.691 nan 8.190 nan 0.000 0.452 122 F N 6.734 126.703 119.950 0.032 0.000 2.421 122 F HA 0.593 5.120 4.527 -0.000 0.000 0.337 122 F C -1.843 173.991 175.800 0.057 0.000 1.105 122 F CA -3.080 54.944 58.000 0.040 0.000 1.049 122 F CB 1.472 40.496 39.000 0.040 0.000 1.139 122 F HN 0.283 nan 8.300 nan 0.000 0.479 123 P HA 0.185 nan 4.420 nan 0.000 0.275 123 P C -0.576 176.830 177.300 0.178 0.000 1.228 123 P CA -0.150 63.066 63.100 0.195 0.000 0.786 123 P CB 1.430 33.228 31.700 0.164 0.000 0.927 124 L N 1.839 123.165 121.223 0.172 0.000 2.843 124 L HA 0.324 4.664 4.340 -0.000 0.000 0.234 124 L C 0.958 177.886 176.870 0.097 0.000 1.264 124 L CA -0.839 54.077 54.840 0.128 0.000 1.052 124 L CB -0.050 42.091 42.059 0.136 0.000 1.372 124 L HN 0.424 nan 8.230 nan 0.000 0.466 125 A N 2.662 125.537 122.820 0.090 0.000 2.622 125 A HA 0.056 4.376 4.320 -0.000 0.000 0.235 125 A C -1.953 175.658 177.584 0.044 0.000 1.013 125 A CA -0.361 51.719 52.037 0.072 0.000 0.765 125 A CB -0.610 18.427 19.000 0.062 0.000 0.921 125 A HN 0.349 nan 8.150 nan 0.000 0.506 126 P HA 0.107 nan 4.420 nan 0.000 0.276 126 P C -0.130 177.179 177.300 0.015 0.000 1.235 126 P CA -0.073 63.032 63.100 0.009 0.000 0.772 126 P CB 0.942 32.645 31.700 0.005 0.000 0.871 127 S N 2.279 117.983 115.700 0.007 0.000 2.515 127 S HA 0.045 4.515 4.470 -0.000 0.000 0.285 127 S C 1.539 176.145 174.600 0.010 0.000 1.265 127 S CA -0.026 58.180 58.200 0.009 0.000 1.079 127 S CB -0.293 62.910 63.200 0.004 0.000 0.877 127 S HN 0.493 nan 8.310 nan 0.000 0.493 128 S N 3.797 119.505 115.700 0.014 0.000 2.522 128 S HA 0.063 4.533 4.470 -0.000 0.000 0.227 128 S C 1.067 175.674 174.600 0.010 0.000 0.986 128 S CA 0.154 58.362 58.200 0.014 0.000 0.929 128 S CB -0.187 63.023 63.200 0.017 0.000 0.769 128 S HN 0.628 nan 8.310 nan 0.000 0.529 129 K N 3.157 123.562 120.400 0.008 0.000 3.277 129 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 129 K C -0.174 176.428 176.600 0.004 0.000 1.182 129 K CA -0.148 56.143 56.287 0.006 0.000 1.219 129 K CB -0.754 31.749 32.500 0.005 0.000 1.373 129 K HN 0.552 nan 8.250 nan 0.000 0.392 134 S N 0.514 116.219 115.700 0.008 0.000 2.572 134 S HA 0.575 5.045 4.470 -0.000 0.000 0.262 134 S C 1.300 175.904 174.600 0.006 0.000 1.375 134 S CA 0.908 59.113 58.200 0.009 0.000 0.996 134 S CB -0.489 62.717 63.200 0.009 0.000 0.892 134 S HN 2.174 nan 8.310 nan 0.000 0.562 135 G N -0.175 108.629 108.800 0.007 0.000 2.741 135 G HA2 0.331 4.291 3.960 -0.000 0.000 0.222 135 G HA3 0.331 4.291 3.960 -0.000 0.000 0.222 135 G C 0.425 175.327 174.900 0.003 0.000 1.364 135 G CA -0.407 44.696 45.100 0.005 0.000 0.866 135 G HN 1.979 nan 8.290 nan 0.000 0.555 136 G N -2.062 106.739 108.800 0.001 0.000 2.668 136 G HA2 0.272 4.232 3.960 -0.000 0.000 0.266 136 G HA3 0.272 4.232 3.960 -0.000 0.000 0.266 136 G C 0.254 175.151 174.900 -0.005 0.000 1.328 136 G CA 1.068 46.167 45.100 -0.002 0.000 0.911 136 G HN 2.172 nan 8.290 nan 0.000 0.567 137 T N 0.420 114.969 114.554 -0.009 0.000 2.888 137 T HA 0.763 5.113 4.350 -0.000 0.000 0.284 137 T C 0.500 175.186 174.700 -0.023 0.000 1.017 137 T CA 0.500 62.589 62.100 -0.018 0.000 1.022 137 T CB 1.767 70.623 68.868 -0.021 0.000 1.013 137 T HN 1.711 nan 8.240 nan 0.000 0.465 138 A N 1.469 124.266 122.820 -0.039 0.000 2.322 138 A HA 0.953 5.273 4.320 -0.000 0.000 0.327 138 A C -0.588 176.949 177.584 -0.080 0.000 1.134 138 A CA -0.903 51.106 52.037 -0.047 0.000 0.831 138 A CB 1.115 20.089 19.000 -0.042 0.000 1.288 138 A HN 1.078 nan 8.150 nan 0.000 0.472 139 A N 0.329 123.107 122.820 -0.071 0.000 2.371 139 A HA 0.791 5.111 4.320 -0.000 0.000 0.311 139 A C -0.759 176.767 177.584 -0.097 0.000 1.068 139 A CA -0.382 51.603 52.037 -0.085 0.000 0.744 139 A CB 0.742 19.723 19.000 -0.031 0.000 1.239 139 A HN 2.099 nan 8.150 nan 0.000 0.435 140 L N -0.486 120.644 121.223 -0.155 0.000 2.600 140 L HA 1.092 5.432 4.340 -0.000 0.000 0.257 140 L C -0.043 176.769 176.870 -0.097 0.000 1.048 140 L CA 0.111 54.877 54.840 -0.123 0.000 0.869 140 L CB 1.416 43.354 42.059 -0.201 0.000 1.482 140 L HN 1.601 nan 8.230 nan 0.000 0.408 141 G N -1.351 107.507 108.800 0.096 0.000 2.341 141 G HA2 0.525 4.485 3.960 -0.000 0.000 0.299 141 G HA3 0.525 4.485 3.960 -0.000 0.000 0.299 141 G C -1.981 173.201 174.900 0.470 0.000 1.274 141 G CA -0.111 45.207 45.100 0.364 0.000 0.853 141 G HN 0.854 nan 8.290 nan 0.000 0.493 142 c N -0.825 118.037 118.600 0.437 0.000 2.802 142 c HA 0.791 5.361 4.570 -0.000 0.000 0.307 142 c C -0.716 173.486 174.090 0.186 0.000 1.222 142 c CA -0.518 55.947 56.329 0.227 0.000 1.580 142 c CB 1.189 43.721 42.510 0.038 0.000 2.119 142 c HN 0.809 nan 8.230 nan 0.000 0.479 143 L N 3.347 124.666 121.223 0.161 0.000 2.294 143 L HA 0.614 4.954 4.340 -0.000 0.000 0.283 143 L C -0.614 176.320 176.870 0.105 0.000 1.015 143 L CA 0.108 55.052 54.840 0.173 0.000 0.831 143 L CB 1.175 43.384 42.059 0.250 0.000 1.217 143 L HN 0.514 nan 8.230 nan 0.000 0.420 144 V N 5.686 125.658 119.914 0.096 0.000 2.299 144 V HA 0.341 4.461 4.120 -0.000 0.000 0.255 144 V C 0.320 176.525 176.094 0.184 0.000 1.100 144 V CA -0.459 61.870 62.300 0.050 0.000 0.938 144 V CB 0.239 32.059 31.823 -0.005 0.000 1.139 144 V HN 0.705 nan 8.190 nan 0.000 0.490 145 K N 2.939 123.420 120.400 0.135 0.000 2.156 145 K HA 0.385 4.705 4.320 -0.000 0.000 0.254 145 K C -0.535 176.171 176.600 0.176 0.000 0.950 145 K CA -0.597 55.810 56.287 0.200 0.000 0.849 145 K CB 0.976 33.637 32.500 0.267 0.000 1.100 145 K HN 0.625 nan 8.250 nan 0.000 0.434 146 D N 2.274 122.761 120.400 0.144 0.000 2.956 146 D HA -0.227 4.413 4.640 -0.000 0.000 0.240 146 D C -1.202 175.171 176.300 0.122 0.000 1.141 146 D CA 1.224 55.274 54.000 0.084 0.000 0.820 146 D CB -1.360 39.489 40.800 0.081 0.000 0.988 146 D HN 0.503 nan 8.370 nan 0.000 0.417 147 Y N -1.251 119.077 120.300 0.046 0.000 2.605 147 Y HA 0.814 5.364 4.550 -0.000 0.000 0.343 147 Y C -1.146 174.884 175.900 0.216 0.000 1.036 147 Y CA -1.796 56.282 58.100 -0.037 0.000 1.065 147 Y CB 1.731 40.014 38.460 -0.296 0.000 1.288 147 Y HN -0.008 nan 8.280 nan 0.000 0.481 148 F N 3.624 123.676 119.950 0.169 0.000 2.654 148 F HA 0.684 5.211 4.527 -0.000 0.000 0.314 148 F C -3.221 172.842 175.800 0.438 0.000 1.116 148 F CA -1.813 56.370 58.000 0.306 0.000 1.017 148 F CB 2.397 41.487 39.000 0.150 0.000 1.285 148 F HN 0.476 nan 8.300 nan 0.000 0.448 149 P HA 0.294 nan 4.420 nan 0.000 0.328 149 P C -1.016 176.262 177.300 -0.037 0.000 1.288 149 P CA -0.297 62.383 63.100 -0.699 0.000 0.786 149 P CB 1.416 32.368 31.700 -1.247 0.000 1.388 150 E N 0.355 120.362 120.200 -0.322 0.000 2.422 150 E HA 0.180 4.530 4.350 -0.000 0.000 0.260 150 E C -1.737 174.793 176.600 -0.116 0.000 1.108 150 E CA -0.648 55.629 56.400 -0.205 0.000 0.943 150 E CB -0.345 29.114 29.700 -0.402 0.000 0.961 150 E HN 0.424 nan 8.360 nan 0.000 0.443 151 P HA 0.434 nan 4.420 nan 0.000 0.295 151 P C -1.016 176.265 177.300 -0.031 0.000 1.303 151 P CA -0.668 62.411 63.100 -0.035 0.000 0.907 151 P CB 1.626 33.286 31.700 -0.066 0.000 1.322 152 V N -0.139 119.719 119.914 -0.093 0.000 2.789 152 V HA 0.517 4.637 4.120 -0.000 0.000 0.311 152 V C 0.088 176.105 176.094 -0.127 0.000 1.073 152 V CA -0.458 61.731 62.300 -0.185 0.000 0.921 152 V CB 2.053 33.572 31.823 -0.506 0.000 1.009 152 V HN 0.826 nan 8.190 nan 0.000 0.426 153 T N 1.340 115.823 114.554 -0.119 0.000 2.823 153 T HA 0.879 5.229 4.350 -0.000 0.000 0.279 153 T C -0.642 173.990 174.700 -0.114 0.000 0.998 153 T CA -0.563 61.482 62.100 -0.092 0.000 0.994 153 T CB 1.675 70.496 68.868 -0.078 0.000 0.960 153 T HN 0.379 nan 8.240 nan 0.000 0.448 163 S N 0.058 115.790 115.700 0.053 0.000 3.682 163 S HA -0.207 4.263 4.470 -0.000 0.000 0.354 163 S C 1.376 175.997 174.600 0.035 0.000 1.034 163 S CA 1.372 59.585 58.200 0.022 0.000 1.084 163 S CB -1.400 61.808 63.200 0.012 0.000 0.903 163 S HN 0.997 nan 8.310 nan 0.000 0.470 164 G N -0.205 108.631 108.800 0.061 0.000 2.268 164 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.240 164 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.240 164 G C 1.064 176.005 174.900 0.068 0.000 1.010 164 G CA 0.970 46.106 45.100 0.059 0.000 0.618 164 G HN 1.725 nan 8.290 nan 0.000 0.516 165 A N -0.414 122.448 122.820 0.071 0.000 1.917 165 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 165 A C 1.425 179.056 177.584 0.078 0.000 1.182 165 A CA 1.939 54.014 52.037 0.063 0.000 0.633 165 A CB -0.156 18.878 19.000 0.057 0.000 0.819 165 A HN 1.456 nan 8.150 nan 0.000 0.448 166 L N 0.778 122.078 121.223 0.129 0.000 2.257 166 L HA 0.469 4.809 4.340 -0.000 0.000 0.290 166 L C 0.910 177.848 176.870 0.113 0.000 1.044 166 L CA 1.118 56.034 54.840 0.128 0.000 0.810 166 L CB 1.193 43.372 42.059 0.200 0.000 1.193 166 L HN 0.360 nan 8.230 nan 0.000 0.425 167 T N -0.741 113.840 114.554 0.044 0.000 3.048 167 T HA 0.178 4.528 4.350 -0.000 0.000 0.254 167 T C 0.796 175.471 174.700 -0.043 0.000 0.942 167 T CA 0.407 62.520 62.100 0.021 0.000 0.931 167 T CB -0.224 68.655 68.868 0.018 0.000 1.220 167 T HN 0.489 nan 8.240 nan 0.000 0.503 168 S N 0.812 116.479 115.700 -0.055 0.000 2.564 168 S HA 0.531 5.001 4.470 -0.000 0.000 0.278 168 S C 0.976 175.486 174.600 -0.149 0.000 1.333 168 S CA 0.759 58.904 58.200 -0.091 0.000 1.048 168 S CB -0.449 62.714 63.200 -0.061 0.000 0.900 168 S HN 1.517 nan 8.310 nan 0.000 0.505 172 H N 1.811 120.828 119.070 -0.088 0.000 2.917 172 H HA 0.412 4.968 4.556 -0.000 0.000 0.279 172 H C -0.551 174.609 175.328 -0.279 0.000 1.211 172 H CA -0.337 55.557 56.048 -0.255 0.000 1.534 172 H CB 1.915 31.464 29.762 -0.356 0.000 1.581 172 H HN 0.608 nan 8.280 nan 0.000 0.510 173 T N 4.538 119.056 114.554 -0.060 0.000 2.728 173 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 173 T C 0.516 175.161 174.700 -0.093 0.000 0.940 173 T CA -0.301 61.821 62.100 0.037 0.000 1.013 173 T CB 0.083 69.001 68.868 0.083 0.000 0.912 173 T HN 0.145 nan 8.240 nan 0.000 0.484 174 F N 3.516 123.539 119.950 0.122 0.000 2.371 174 F HA 0.389 4.916 4.527 -0.000 0.000 0.329 174 F C -1.677 174.177 175.800 0.090 0.000 1.107 174 F CA -2.527 55.529 58.000 0.093 0.000 1.137 174 F CB 0.061 39.111 39.000 0.083 0.000 1.214 174 F HN 0.331 nan 8.300 nan 0.000 0.536 175 P HA 0.157 nan 4.420 nan 0.000 0.267 175 P C -0.743 176.681 177.300 0.207 0.000 1.205 175 P CA -0.161 63.046 63.100 0.179 0.000 0.765 175 P CB 0.509 32.295 31.700 0.144 0.000 0.828 176 A N 3.223 126.160 122.820 0.195 0.000 2.429 176 A HA 0.422 4.742 4.320 -0.000 0.000 0.242 176 A C 0.175 177.888 177.584 0.214 0.000 1.088 176 A CA -0.059 52.117 52.037 0.233 0.000 0.784 176 A CB -0.062 19.104 19.000 0.277 0.000 1.038 176 A HN 0.475 nan 8.150 nan 0.000 0.501 177 V N -0.839 119.202 119.914 0.212 0.000 2.735 177 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 177 V C -0.504 175.677 176.094 0.145 0.000 1.061 177 V CA -1.042 61.355 62.300 0.162 0.000 0.913 177 V CB 1.374 33.252 31.823 0.091 0.000 1.005 177 V HN 0.936 nan 8.190 nan 0.000 0.428 178 L N 3.987 125.255 121.223 0.074 0.000 2.260 178 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 178 L C 0.285 177.079 176.870 -0.126 0.000 1.057 178 L CA 0.422 55.166 54.840 -0.159 0.000 0.811 178 L CB 0.740 42.695 42.059 -0.173 0.000 1.184 178 L HN 0.891 nan 8.230 nan 0.000 0.429 179 Q N 2.634 122.336 119.800 -0.162 0.000 2.260 179 Q HA 0.408 4.748 4.340 -0.000 0.000 0.242 179 Q C 0.545 176.477 176.000 -0.112 0.000 0.932 179 Q CA -0.388 55.354 55.803 -0.101 0.000 0.891 179 Q CB 0.974 29.664 28.738 -0.080 0.000 1.222 179 Q HN 0.859 nan 8.270 nan 0.000 0.453 183 G N 1.464 110.159 108.800 -0.175 0.000 2.176 183 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 183 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 183 G C -0.155 174.565 174.900 -0.301 0.000 0.979 183 G CA 0.395 45.353 45.100 -0.235 0.000 0.641 183 G HN 0.721 nan 8.290 nan 0.000 0.530 184 L N -0.535 120.531 121.223 -0.262 0.000 2.322 184 L HA 0.726 5.066 4.340 -0.000 0.000 0.269 184 L C 0.444 177.085 176.870 -0.382 0.000 1.012 184 L CA -1.562 53.137 54.840 -0.236 0.000 0.815 184 L CB 1.107 43.099 42.059 -0.111 0.000 1.295 184 L HN 0.057 nan 8.230 nan 0.000 0.438 185 Y N 0.086 120.189 120.300 -0.328 0.000 2.374 185 Y HA 0.507 5.057 4.550 -0.000 0.000 0.322 185 Y C 0.468 176.078 175.900 -0.483 0.000 1.275 185 Y CA -0.187 57.590 58.100 -0.538 0.000 1.307 185 Y CB 1.804 39.645 38.460 -1.032 0.000 1.282 185 Y HN 0.439 nan 8.280 nan 0.000 0.509 186 S N 1.918 117.624 115.700 0.010 0.000 2.562 186 S HA 0.717 5.187 4.470 -0.000 0.000 0.274 186 S C -2.025 172.737 174.600 0.271 0.000 1.160 186 S CA -0.680 57.636 58.200 0.192 0.000 0.933 186 S CB 0.324 63.594 63.200 0.118 0.000 1.100 186 S HN 0.629 nan 8.310 nan 0.000 0.468 187 L N 1.807 123.229 121.223 0.331 0.000 2.469 187 L HA 1.022 5.362 4.340 -0.000 0.000 0.256 187 L C -0.679 176.324 176.870 0.220 0.000 1.006 187 L CA -0.559 54.442 54.840 0.268 0.000 0.832 187 L CB 1.702 43.940 42.059 0.300 0.000 1.421 187 L HN 0.596 nan 8.230 nan 0.000 0.410 188 S N -0.012 115.829 115.700 0.236 0.000 2.526 188 S HA 0.858 5.328 4.470 -0.000 0.000 0.293 188 S C -0.592 174.257 174.600 0.416 0.000 1.092 188 S CA -0.459 57.890 58.200 0.248 0.000 0.980 188 S CB 1.563 64.844 63.200 0.136 0.000 1.048 188 S HN 1.038 nan 8.310 nan 0.000 0.483 189 S N 1.493 117.422 115.700 0.383 0.000 2.561 189 S HA 0.727 5.197 4.470 -0.000 0.000 0.303 189 S C -0.353 174.566 174.600 0.533 0.000 1.110 189 S CA -0.478 57.998 58.200 0.460 0.000 1.034 189 S CB 0.424 63.853 63.200 0.382 0.000 1.010 189 S HN 1.426 nan 8.310 nan 0.000 0.482 190 V N 2.450 122.627 119.914 0.439 0.000 3.158 190 V HA 1.032 5.152 4.120 -0.000 0.000 0.315 190 V C -0.463 175.602 176.094 -0.048 0.000 1.148 190 V CA -0.732 61.707 62.300 0.231 0.000 1.042 190 V CB 1.485 33.477 31.823 0.282 0.000 1.101 190 V HN 0.842 nan 8.190 nan 0.000 0.448 191 V N 0.892 120.651 119.914 -0.259 0.000 2.966 191 V HA 0.659 4.779 4.120 -0.000 0.000 0.288 191 V C -0.530 175.362 176.094 -0.336 0.000 1.380 191 V CA 0.512 62.568 62.300 -0.407 0.000 0.966 191 V CB 2.457 33.788 31.823 -0.819 0.000 1.115 191 V HN 1.561 nan 8.190 nan 0.000 0.436 192 T N 3.776 118.189 114.554 -0.235 0.000 2.756 192 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 192 T C -0.302 174.286 174.700 -0.187 0.000 0.985 192 T CA -0.151 61.843 62.100 -0.176 0.000 0.955 192 T CB 1.001 69.820 68.868 -0.081 0.000 0.930 192 T HN 1.534 nan 8.240 nan 0.000 0.451 193 V N 0.314 120.102 119.914 -0.210 0.000 3.103 193 V HA 0.816 4.936 4.120 -0.000 0.000 0.318 193 V C -3.010 173.050 176.094 -0.055 0.000 1.114 193 V CA -3.467 58.752 62.300 -0.135 0.000 1.020 193 V CB 1.190 32.906 31.823 -0.179 0.000 1.085 193 V HN 0.544 nan 8.190 nan 0.000 0.446 194 P HA 0.144 nan 4.420 nan 0.000 0.267 194 P C 0.880 178.194 177.300 0.022 0.000 1.205 194 P CA 0.416 63.523 63.100 0.011 0.000 0.765 194 P CB 1.024 32.738 31.700 0.024 0.000 0.828 195 S N 2.515 118.221 115.700 0.010 0.000 2.440 195 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 195 S C 1.646 176.264 174.600 0.030 0.000 1.010 195 S CA 1.836 60.045 58.200 0.015 0.000 0.972 195 S CB -0.669 62.535 63.200 0.007 0.000 0.774 195 S HN 0.554 nan 8.310 nan 0.000 0.501 196 S N 0.490 116.207 115.700 0.029 0.000 2.527 196 S HA 0.041 4.511 4.470 -0.000 0.000 0.222 196 S C 1.653 176.277 174.600 0.039 0.000 0.985 196 S CA 0.710 58.927 58.200 0.029 0.000 0.921 196 S CB -0.251 62.961 63.200 0.020 0.000 0.772 196 S HN 0.614 nan 8.310 nan 0.000 0.529 197 S N 1.313 117.050 115.700 0.062 0.000 2.575 197 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 197 S C 1.497 176.164 174.600 0.111 0.000 0.966 197 S CA -0.281 57.964 58.200 0.075 0.000 0.911 197 S CB -0.746 62.517 63.200 0.105 0.000 0.780 197 S HN 0.485 nan 8.310 nan 0.000 0.514 198 L N 1.058 122.357 121.223 0.127 0.000 2.353 198 L HA 0.035 4.375 4.340 -0.000 0.000 0.220 198 L C 2.584 179.510 176.870 0.092 0.000 1.133 198 L CA 1.118 56.050 54.840 0.152 0.000 0.798 198 L CB -0.863 41.257 42.059 0.102 0.000 0.922 198 L HN 0.558 nan 8.230 nan 0.000 0.445 199 G N -0.374 108.458 108.800 0.053 0.000 2.447 199 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.211 199 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.211 199 G C 0.896 175.801 174.900 0.007 0.000 1.184 199 G CA 0.682 45.800 45.100 0.029 0.000 0.813 199 G HN 0.384 nan 8.290 nan 0.000 0.540 206 Y N 0.749 121.116 120.300 0.113 0.000 2.425 206 Y HA 0.824 5.374 4.550 -0.000 0.000 0.344 206 Y C -0.065 175.994 175.900 0.266 0.000 0.969 206 Y CA -1.419 56.802 58.100 0.202 0.000 1.052 206 Y CB 2.023 40.589 38.460 0.176 0.000 1.215 206 Y HN 0.768 nan 8.280 nan 0.000 0.451 207 I N 3.242 124.092 120.570 0.467 0.000 2.571 207 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 207 I C -0.968 175.146 176.117 -0.006 0.000 1.115 207 I CA -0.881 60.549 61.300 0.217 0.000 1.045 207 I CB 1.634 39.688 38.000 0.091 0.000 1.238 207 I HN 0.720 nan 8.210 nan 0.000 0.424 208 c N 2.829 121.157 118.600 -0.452 0.000 2.347 208 c HA 0.582 5.152 4.570 -0.000 0.000 0.353 208 c C -0.089 173.688 174.090 -0.522 0.000 1.273 208 c CA -0.781 54.902 56.329 -1.077 0.000 1.861 208 c CB -0.647 40.943 42.510 -1.533 0.000 2.420 208 c HN 0.743 nan 8.230 nan 0.000 0.542 209 N N 2.424 120.865 118.700 -0.432 0.000 2.426 209 N HA 0.556 5.296 4.740 -0.000 0.000 0.257 209 N C -0.700 174.661 175.510 -0.248 0.000 1.002 209 N CA -0.336 52.564 53.050 -0.249 0.000 0.942 209 N CB 1.494 39.885 38.487 -0.159 0.000 1.112 209 N HN 0.667 nan 8.380 nan 0.000 0.499 210 V N 2.167 121.957 119.914 -0.206 0.000 2.513 210 V HA 0.494 4.614 4.120 -0.000 0.000 0.299 210 V C -0.254 175.760 176.094 -0.133 0.000 1.035 210 V CA -0.810 61.379 62.300 -0.184 0.000 0.889 210 V CB 1.631 33.337 31.823 -0.197 0.000 0.988 210 V HN 0.701 nan 8.190 nan 0.000 0.440 211 N N 2.212 120.841 118.700 -0.119 0.000 2.310 211 N HA 0.307 5.047 4.740 -0.000 0.000 0.292 211 N C -1.558 173.921 175.510 -0.052 0.000 1.049 211 N CA -0.430 52.573 53.050 -0.079 0.000 0.849 211 N CB 1.989 40.430 38.487 -0.077 0.000 1.532 211 N HN 0.907 nan 8.380 nan 0.000 0.479 212 H N 3.973 122.960 119.070 -0.139 0.000 2.791 212 H HA 0.234 4.790 4.556 -0.000 0.000 0.272 212 H C 0.299 175.580 175.328 -0.078 0.000 1.188 212 H CA -0.236 55.730 56.048 -0.137 0.000 1.436 212 H CB 0.851 30.525 29.762 -0.147 0.000 1.467 212 H HN 0.582 nan 8.280 nan 0.000 0.500 213 K N 2.750 122.984 120.400 -0.276 0.000 2.063 213 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 213 K C -1.006 175.427 176.600 -0.278 0.000 1.048 213 K CA 1.243 57.399 56.287 -0.219 0.000 0.928 213 K CB -0.696 31.704 32.500 -0.168 0.000 0.713 213 K HN 0.426 nan 8.250 nan 0.000 0.442 214 P HA -0.204 nan 4.420 nan 0.000 0.218 214 P C 1.089 178.305 177.300 -0.139 0.000 1.150 214 P CA 1.787 64.680 63.100 -0.345 0.000 0.841 214 P CB 0.039 31.442 31.700 -0.495 0.000 0.784 215 S N -3.364 112.288 115.700 -0.081 0.000 2.629 215 S HA 0.185 4.655 4.470 -0.000 0.000 0.236 215 S C 0.486 175.130 174.600 0.073 0.000 1.010 215 S CA -0.027 58.252 58.200 0.131 0.000 0.981 215 S CB -1.028 62.384 63.200 0.354 0.000 0.919 215 S HN 0.087 nan 8.310 nan 0.000 0.514 216 N N 1.074 119.774 118.700 0.000 0.000 2.641 216 N HA -0.159 4.581 4.740 -0.000 0.000 0.267 216 N C -1.243 174.280 175.510 0.021 0.000 1.087 216 N CA 1.173 54.220 53.050 -0.005 0.000 0.731 216 N CB -1.612 36.873 38.487 -0.003 0.000 0.886 216 N HN 0.480 nan 8.380 nan 0.000 0.547 217 T N 2.527 117.102 114.554 0.034 0.000 2.848 217 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 217 T C -0.510 174.186 174.700 -0.006 0.000 0.995 217 T CA -0.730 61.387 62.100 0.030 0.000 0.970 217 T CB 1.486 70.394 68.868 0.066 0.000 0.976 217 T HN 0.255 nan 8.240 nan 0.000 0.441 218 K N 2.021 122.405 120.400 -0.025 0.000 2.541 218 K HA 0.682 5.002 4.320 -0.000 0.000 0.250 218 K C -1.228 175.339 176.600 -0.055 0.000 0.950 218 K CA -0.954 55.306 56.287 -0.046 0.000 0.805 218 K CB 2.260 34.736 32.500 -0.040 0.000 1.166 218 K HN 0.487 nan 8.250 nan 0.000 0.430 219 V N -1.110 118.757 119.914 -0.078 0.000 2.668 219 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 219 V C -1.298 174.734 176.094 -0.102 0.000 1.071 219 V CA -0.895 61.354 62.300 -0.084 0.000 0.894 219 V CB 2.027 33.791 31.823 -0.098 0.000 1.008 219 V HN 0.611 nan 8.190 nan 0.000 0.425 220 D N 3.540 123.891 120.400 -0.081 0.000 2.349 220 D HA 0.485 5.125 4.640 -0.000 0.000 0.232 220 D C -0.595 175.666 176.300 -0.065 0.000 1.071 220 D CA -0.255 53.694 54.000 -0.085 0.000 0.832 220 D CB 2.539 43.304 40.800 -0.057 0.000 1.086 220 D HN 0.694 nan 8.370 nan 0.000 0.504 221 K N 2.315 122.667 120.400 -0.081 0.000 2.307 221 K HA 0.219 4.539 4.320 -0.000 0.000 0.263 221 K C -0.213 176.400 176.600 0.023 0.000 0.973 221 K CA -0.777 55.491 56.287 -0.032 0.000 0.846 221 K CB 1.437 33.910 32.500 -0.045 0.000 1.100 221 K HN 0.173 nan 8.250 nan 0.000 0.438 226 E N 4.718 125.013 120.200 0.158 0.000 2.378 226 E HA 0.800 5.149 4.350 -0.000 0.000 0.265 226 E C -3.093 173.568 176.600 0.101 0.000 0.932 226 E CA -2.568 53.913 56.400 0.135 0.000 0.795 226 E CB 2.737 32.500 29.700 0.105 0.000 1.296 226 E HN 0.357 nan 8.360 nan 0.000 0.438 227 P HA 0.004 nan 4.420 nan 0.000 0.268 227 P C -0.359 176.973 177.300 0.053 0.000 1.204 227 P CA -0.233 62.904 63.100 0.062 0.000 0.768 227 P CB 0.598 32.330 31.700 0.054 0.000 0.842 228 K N 0.000 120.428 120.400 0.046 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.311 56.287 0.039 0.000 0.838 228 K CB 0.000 32.520 32.500 0.032 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543