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 1rzi_1_P DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQSGAE VKKPGSSVKV ScKASGGTFS SYAISWVRQA PGQGLEWMGG DATA SEQUENCE IPVFGSANYA QKFQGRVTIT ADEATSTTYM ELRSEDTAVY FcAKGGXXXM DATA SEQUENCE DVWGQGTTVT VASASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 0.000 176.022 176.000 0.037 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 2 V N 1.617 121.559 119.914 0.046 0.000 3.976 2 V HA 0.085 4.205 4.120 0.000 0.000 0.288 2 V C -0.433 175.698 176.094 0.063 0.000 1.047 2 V CA 1.474 63.829 62.300 0.092 0.000 1.072 2 V CB 1.231 33.132 31.823 0.130 0.000 1.191 2 V HN 0.598 nan 8.190 nan 0.000 0.464 3 Q N 0.440 120.288 119.800 0.080 0.000 2.872 3 Q HA 0.311 4.651 4.340 0.000 0.000 0.221 3 Q C -2.350 173.682 176.000 0.054 0.000 0.998 3 Q CA -0.549 55.287 55.803 0.055 0.000 1.078 3 Q CB 0.843 29.607 28.738 0.044 0.000 1.890 3 Q HN 0.713 nan 8.270 nan 0.000 0.512 4 L N 4.293 125.539 121.223 0.039 0.000 2.322 4 L HA 0.628 4.968 4.340 0.000 0.000 0.281 4 L C -0.702 176.177 176.870 0.016 0.000 1.014 4 L CA -0.725 54.125 54.840 0.017 0.000 0.815 4 L CB 1.480 43.529 42.059 -0.018 0.000 1.247 4 L HN 0.498 nan 8.230 nan 0.000 0.421 5 L N 3.574 124.795 121.223 -0.003 0.000 2.333 5 L HA 0.506 4.846 4.340 0.000 0.000 0.280 5 L C -0.445 176.416 176.870 -0.016 0.000 1.004 5 L CA -0.551 54.289 54.840 -0.000 0.000 0.820 5 L CB 1.893 43.949 42.059 -0.005 0.000 1.247 5 L HN 0.633 nan 8.230 nan 0.000 0.416 6 Q N 1.049 120.852 119.800 0.006 0.000 2.241 6 Q HA 0.433 4.773 4.340 0.000 0.000 0.262 6 Q C 0.157 176.165 176.000 0.015 0.000 1.014 6 Q CA -0.731 55.084 55.803 0.021 0.000 0.885 6 Q CB 2.068 30.837 28.738 0.052 0.000 1.311 6 Q HN 0.733 nan 8.270 nan 0.000 0.461 7 S N -0.009 115.705 115.700 0.023 0.000 2.687 7 S HA 0.173 4.643 4.470 0.000 0.000 0.248 7 S C 0.426 175.030 174.600 0.006 0.000 1.390 7 S CA 0.016 58.218 58.200 0.003 0.000 0.963 7 S CB -0.008 63.193 63.200 0.002 0.000 0.957 7 S HN 0.686 nan 8.310 nan 0.000 0.584 8 G N -0.841 107.959 108.800 0.001 0.000 2.461 8 G HA2 0.650 4.610 3.960 0.000 0.000 0.329 8 G HA3 0.650 4.610 3.960 0.000 0.000 0.329 8 G C -0.002 174.897 174.900 -0.002 0.000 1.170 8 G CA -0.652 44.449 45.100 0.001 0.000 0.935 8 G HN 1.276 nan 8.290 nan 0.000 0.492 9 A N 0.188 123.008 122.820 -0.000 0.000 2.609 9 A HA 0.368 4.688 4.320 0.000 0.000 0.232 9 A C 0.291 177.874 177.584 -0.002 0.000 1.041 9 A CA 0.742 52.779 52.037 -0.001 0.000 0.753 9 A CB -0.042 18.961 19.000 0.004 0.000 0.966 9 A HN 0.644 nan 8.150 nan 0.000 0.510 10 E N 0.230 120.426 120.200 -0.006 0.000 2.314 10 E HA 0.565 4.915 4.350 0.000 0.000 0.272 10 E C -1.582 175.022 176.600 0.007 0.000 0.884 10 E CA -0.703 55.692 56.400 -0.007 0.000 0.753 10 E CB 2.454 32.132 29.700 -0.037 0.000 1.213 10 E HN 0.378 nan 8.360 nan 0.000 0.432 11 V N 3.308 123.240 119.914 0.030 0.000 2.531 11 V HA 0.457 4.577 4.120 0.000 0.000 0.301 11 V C -0.182 175.964 176.094 0.087 0.000 1.034 11 V CA -0.749 61.593 62.300 0.071 0.000 0.865 11 V CB 1.429 33.319 31.823 0.113 0.000 0.995 11 V HN 0.567 nan 8.190 nan 0.000 0.424 12 K N 2.958 123.415 120.400 0.096 0.000 2.126 12 K HA 0.720 5.040 4.320 0.000 0.000 0.245 12 K C -1.206 175.446 176.600 0.087 0.000 1.068 12 K CA -1.141 55.189 56.287 0.071 0.000 0.877 12 K CB 1.794 34.311 32.500 0.029 0.000 1.406 12 K HN 0.312 nan 8.250 nan 0.000 0.490 13 K N 1.188 121.616 120.400 0.048 0.000 2.328 13 K HA 0.389 4.709 4.320 0.000 0.000 0.246 13 K C -2.612 174.004 176.600 0.027 0.000 0.955 13 K CA -2.169 54.139 56.287 0.034 0.000 0.817 13 K CB 1.316 33.823 32.500 0.012 0.000 1.208 13 K HN 0.180 nan 8.250 nan 0.000 0.432 14 P HA 0.079 nan 4.420 nan 0.000 0.252 14 P C 0.311 177.618 177.300 0.011 0.000 1.635 14 P CA 0.575 63.688 63.100 0.021 0.000 1.206 14 P CB -0.214 31.497 31.700 0.017 0.000 1.911 15 G N 0.364 109.169 108.800 0.009 0.000 3.468 15 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 15 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 15 G C 0.730 175.626 174.900 -0.005 0.000 0.968 15 G CA 0.200 45.300 45.100 0.001 0.000 0.851 15 G HN 0.496 nan 8.290 nan 0.000 0.524 16 S N -0.280 115.417 115.700 -0.005 0.000 2.592 16 S HA 0.632 5.102 4.470 0.000 0.000 0.247 16 S C 0.898 175.485 174.600 -0.022 0.000 1.322 16 S CA 1.425 59.617 58.200 -0.012 0.000 0.973 16 S CB 0.901 64.096 63.200 -0.008 0.000 0.971 16 S HN 1.288 nan 8.310 nan 0.000 0.545 17 S N -2.012 113.668 115.700 -0.034 0.000 2.840 17 S HA 0.776 5.246 4.470 0.000 0.000 0.307 17 S C -1.460 173.097 174.600 -0.072 0.000 1.180 17 S CA -0.079 58.089 58.200 -0.053 0.000 0.846 17 S CB 1.245 64.412 63.200 -0.055 0.000 1.233 17 S HN 1.462 nan 8.310 nan 0.000 0.548 18 V N 2.182 122.035 119.914 -0.102 0.000 2.825 18 V HA 0.458 4.578 4.120 0.000 0.000 0.250 18 V C -2.085 173.904 176.094 -0.175 0.000 1.755 18 V CA -0.440 61.782 62.300 -0.129 0.000 0.875 18 V CB 1.523 33.253 31.823 -0.156 0.000 1.280 18 V HN 1.110 nan 8.190 nan 0.000 0.477 19 K N 6.054 126.368 120.400 -0.143 0.000 2.345 19 K HA 0.888 5.208 4.320 0.000 0.000 0.255 19 K C -1.846 174.686 176.600 -0.114 0.000 0.934 19 K CA -0.729 55.467 56.287 -0.153 0.000 0.801 19 K CB 2.418 34.867 32.500 -0.086 0.000 1.137 19 K HN 0.476 nan 8.250 nan 0.000 0.424 20 V N 2.891 122.678 119.914 -0.211 0.000 2.483 20 V HA 0.249 4.369 4.120 0.000 0.000 0.295 20 V C 0.530 176.590 176.094 -0.057 0.000 1.035 20 V CA -0.576 61.648 62.300 -0.127 0.000 0.896 20 V CB 1.361 33.102 31.823 -0.136 0.000 0.986 20 V HN 1.064 nan 8.190 nan 0.000 0.447 21 S N 3.192 118.846 115.700 -0.077 0.000 2.546 21 S HA 0.562 5.032 4.470 0.000 0.000 0.265 21 S C 0.084 174.654 174.600 -0.050 0.000 1.190 21 S CA 0.128 58.093 58.200 -0.392 0.000 1.014 21 S CB 1.466 64.373 63.200 -0.489 0.000 1.087 21 S HN 2.163 nan 8.310 nan 0.000 0.525 22 c N 0.640 119.131 118.600 -0.181 0.000 3.112 22 c HA 0.344 4.914 4.570 0.000 0.000 0.351 22 c C -1.088 172.922 174.090 -0.134 0.000 1.046 22 c CA -0.600 55.685 56.329 -0.072 0.000 1.410 22 c CB -1.380 41.133 42.510 0.006 0.000 1.740 22 c HN 1.223 nan 8.230 nan 0.000 0.416 23 K N 4.524 124.845 120.400 -0.131 0.000 2.207 23 K HA 0.815 5.136 4.320 0.000 0.000 0.255 23 K C 0.264 176.825 176.600 -0.065 0.000 0.941 23 K CA 0.197 56.399 56.287 -0.142 0.000 0.825 23 K CB 1.990 34.397 32.500 -0.156 0.000 1.119 23 K HN 1.456 nan 8.250 nan 0.000 0.430 24 A N 2.194 124.990 122.820 -0.040 0.000 2.409 24 A HA 0.179 4.499 4.320 0.000 0.000 0.267 24 A C -0.011 177.585 177.584 0.021 0.000 1.127 24 A CA -0.272 51.792 52.037 0.044 0.000 0.795 24 A CB -0.050 19.033 19.000 0.139 0.000 1.061 24 A HN 0.701 nan 8.150 nan 0.000 0.502 25 S N 2.087 117.808 115.700 0.034 0.000 2.912 25 S HA 0.621 5.091 4.470 0.000 0.000 0.184 25 S C 0.427 175.054 174.600 0.045 0.000 1.390 25 S CA 0.032 58.247 58.200 0.025 0.000 1.088 25 S CB -0.574 62.636 63.200 0.016 0.000 1.284 25 S HN 2.356 nan 8.310 nan 0.000 0.502 26 G N 0.037 108.872 108.800 0.058 0.000 2.347 26 G HA2 0.486 4.446 3.960 0.000 0.000 0.341 26 G HA3 0.486 4.446 3.960 0.000 0.000 0.341 26 G C 0.164 175.138 174.900 0.124 0.000 1.287 26 G CA -0.200 44.944 45.100 0.072 0.000 0.984 26 G HN 1.803 nan 8.290 nan 0.000 0.526 27 G N -1.486 107.400 108.800 0.144 0.000 2.547 27 G HA2 0.292 4.252 3.960 0.000 0.000 0.271 27 G HA3 0.292 4.252 3.960 0.000 0.000 0.271 27 G C 0.217 175.196 174.900 0.131 0.000 1.209 27 G CA 1.010 46.266 45.100 0.259 0.000 0.959 27 G HN 2.230 nan 8.290 nan 0.000 0.563 28 T N -0.024 114.480 114.554 -0.082 0.000 3.233 28 T HA 0.363 4.713 4.350 0.000 0.000 0.324 28 T C 0.445 174.464 174.700 -1.134 0.000 0.992 28 T CA 0.457 62.286 62.100 -0.453 0.000 1.414 28 T CB 0.609 69.345 68.868 -0.220 0.000 0.935 28 T HN 1.125 nan 8.240 nan 0.000 0.544 29 F N 2.206 121.694 119.950 -0.769 0.000 2.406 29 F HA -0.223 4.304 4.527 0.000 0.000 0.297 29 F C 1.873 177.405 175.800 -0.447 0.000 1.059 29 F CA 1.259 58.906 58.000 -0.588 0.000 1.458 29 F CB -0.219 38.640 39.000 -0.236 0.000 1.107 29 F HN 0.460 nan 8.300 nan 0.000 0.582 30 S N -0.258 115.082 115.700 -0.601 0.000 2.426 30 S HA -0.287 4.183 4.470 0.000 0.000 0.220 30 S C 2.175 176.483 174.600 -0.487 0.000 1.040 30 S CA 1.767 59.679 58.200 -0.481 0.000 1.094 30 S CB -0.993 62.068 63.200 -0.231 0.000 1.072 30 S HN 0.563 nan 8.310 nan 0.000 0.415 31 S N -0.059 115.474 115.700 -0.279 0.000 2.362 31 S HA 0.032 4.502 4.470 0.000 0.000 0.221 31 S C 0.198 174.775 174.600 -0.039 0.000 1.032 31 S CA 0.103 58.233 58.200 -0.117 0.000 0.973 31 S CB -0.728 62.486 63.200 0.023 0.000 0.849 31 S HN 0.542 nan 8.310 nan 0.000 0.465 32 Y N 2.162 122.344 120.300 -0.197 0.000 2.498 32 Y HA -0.155 4.395 4.550 0.000 0.000 0.422 32 Y C 0.885 176.670 175.900 -0.193 0.000 1.221 32 Y CA -0.408 57.593 58.100 -0.166 0.000 1.673 32 Y CB -0.732 37.649 38.460 -0.131 0.000 1.148 32 Y HN 0.362 nan 8.280 nan 0.000 0.453 33 A N 5.695 128.507 122.820 -0.013 0.000 2.618 33 A HA 0.181 4.501 4.320 0.000 0.000 0.293 33 A C 0.093 177.646 177.584 -0.053 0.000 1.413 33 A CA -0.370 51.634 52.037 -0.055 0.000 1.074 33 A CB -0.628 18.348 19.000 -0.041 0.000 1.087 33 A HN 0.583 nan 8.150 nan 0.000 0.553 34 I N 2.172 122.711 120.570 -0.052 0.000 2.588 34 I HA 0.217 4.387 4.170 0.000 0.000 0.283 34 I C 0.949 177.022 176.117 -0.074 0.000 1.119 34 I CA 1.052 62.308 61.300 -0.074 0.000 1.419 34 I CB 1.346 39.350 38.000 0.007 0.000 1.394 34 I HN 0.564 nan 8.210 nan 0.000 0.562 35 S N 5.553 121.124 115.700 -0.214 0.000 2.549 35 S HA 0.599 5.070 4.470 0.000 0.000 0.280 35 S C -1.896 172.454 174.600 -0.416 0.000 1.109 35 S CA -0.677 57.435 58.200 -0.146 0.000 0.905 35 S CB 0.622 63.883 63.200 0.103 0.000 1.081 35 S HN 0.366 nan 8.310 nan 0.000 0.477 36 W N 3.190 124.318 121.300 -0.287 0.000 2.296 36 W HA 0.593 5.253 4.660 0.000 0.000 0.316 36 W C -0.754 175.604 176.519 -0.268 0.000 1.022 36 W CA -0.571 56.643 57.345 -0.218 0.000 1.324 36 W CB 1.530 30.884 29.460 -0.178 0.000 1.227 36 W HN 0.445 nan 8.180 nan 0.000 0.409 37 V N 5.260 125.224 119.914 0.083 0.000 2.435 37 V HA 0.560 4.680 4.120 0.000 0.000 0.290 37 V C 0.380 176.643 176.094 0.281 0.000 1.030 37 V CA -0.974 61.450 62.300 0.207 0.000 0.881 37 V CB 1.291 33.363 31.823 0.416 0.000 0.983 37 V HN 0.601 nan 8.190 nan 0.000 0.445 38 R N 3.581 124.149 120.500 0.114 0.000 2.981 38 R HA 0.835 5.176 4.340 0.000 0.000 0.228 38 R C -0.744 175.595 176.300 0.065 0.000 1.421 38 R CA -0.945 55.112 56.100 -0.071 0.000 1.073 38 R CB 1.345 31.323 30.300 -0.535 0.000 1.568 38 R HN 0.550 nan 8.270 nan 0.000 0.514 39 Q N 0.196 119.967 119.800 -0.049 0.000 2.686 39 Q HA 0.321 4.661 4.340 0.000 0.000 0.222 39 Q C -1.727 174.281 176.000 0.014 0.000 0.777 39 Q CA -0.338 55.498 55.803 0.055 0.000 1.018 39 Q CB 1.713 30.559 28.738 0.180 0.000 1.563 39 Q HN 0.871 nan 8.270 nan 0.000 0.479 40 A N 4.240 127.078 122.820 0.029 0.000 2.448 40 A HA 0.496 4.816 4.320 0.000 0.000 0.239 40 A C -2.265 175.347 177.584 0.047 0.000 1.080 40 A CA -0.848 51.215 52.037 0.042 0.000 0.779 40 A CB -0.196 18.843 19.000 0.064 0.000 1.026 40 A HN 0.542 nan 8.150 nan 0.000 0.499 41 P HA 0.199 nan 4.420 nan 0.000 0.257 41 P C 0.903 178.225 177.300 0.037 0.000 1.189 41 P CA 2.069 65.192 63.100 0.038 0.000 0.780 41 P CB 0.212 31.938 31.700 0.043 0.000 0.772 42 G N 1.705 110.523 108.800 0.030 0.000 2.162 42 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 42 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 42 G C 0.347 175.264 174.900 0.029 0.000 0.976 42 G CA -0.126 44.990 45.100 0.026 0.000 0.655 42 G HN 0.458 nan 8.290 nan 0.000 0.533 43 Q N 0.113 119.936 119.800 0.037 0.000 2.298 43 Q HA 0.666 5.006 4.340 0.000 0.000 0.181 43 Q C 1.059 177.083 176.000 0.040 0.000 1.004 43 Q CA 0.075 55.903 55.803 0.041 0.000 1.050 43 Q CB -0.279 28.491 28.738 0.054 0.000 1.254 43 Q HN 0.554 nan 8.270 nan 0.000 0.531 44 G N -0.408 108.421 108.800 0.049 0.000 2.522 44 G HA2 0.546 4.506 3.960 0.000 0.000 0.304 44 G HA3 0.546 4.506 3.960 0.000 0.000 0.304 44 G C -0.578 174.365 174.900 0.072 0.000 1.210 44 G CA -0.717 44.412 45.100 0.047 0.000 0.960 44 G HN 0.284 nan 8.290 nan 0.000 0.497 45 L N -0.163 121.104 121.223 0.073 0.000 2.397 45 L HA 0.374 4.714 4.340 0.000 0.000 0.271 45 L C 0.324 177.301 176.870 0.180 0.000 1.148 45 L CA -0.142 54.771 54.840 0.121 0.000 0.825 45 L CB 1.227 43.342 42.059 0.093 0.000 1.117 45 L HN 0.557 nan 8.230 nan 0.000 0.456 46 E N 1.775 122.103 120.200 0.214 0.000 2.191 46 E HA 0.188 4.538 4.350 0.000 0.000 0.263 46 E C -1.591 175.185 176.600 0.294 0.000 0.881 46 E CA -0.714 55.841 56.400 0.259 0.000 0.757 46 E CB 1.140 30.983 29.700 0.239 0.000 1.147 46 E HN 0.405 nan 8.360 nan 0.000 0.414 47 W N 6.494 127.896 121.300 0.170 0.000 2.311 47 W HA 0.214 4.874 4.660 0.000 0.000 0.310 47 W C 0.191 176.801 176.519 0.152 0.000 1.274 47 W CA -0.124 57.310 57.345 0.147 0.000 1.215 47 W CB 0.782 30.323 29.460 0.135 0.000 1.227 47 W HN 0.712 nan 8.180 nan 0.000 0.523 48 M N 4.546 123.806 119.600 -0.565 0.000 2.571 48 M HA 0.363 4.843 4.480 0.000 0.000 0.259 48 M C 0.906 176.780 176.300 -0.710 0.000 1.205 48 M CA 0.767 55.716 55.300 -0.584 0.000 1.138 48 M CB 0.307 32.545 32.600 -0.604 0.000 1.329 48 M HN 0.555 nan 8.290 nan 0.000 0.503 49 G N -0.310 107.538 108.800 -1.587 0.000 2.369 49 G HA2 0.391 4.351 3.960 0.000 0.000 0.307 49 G HA3 0.391 4.351 3.960 0.000 0.000 0.307 49 G C -1.308 173.205 174.900 -0.645 0.000 1.327 49 G CA -0.587 43.730 45.100 -1.305 0.000 0.963 49 G HN 0.427 nan 8.290 nan 0.000 0.590 50 G N -1.519 107.186 108.800 -0.158 0.000 2.606 50 G HA2 0.880 4.840 3.960 0.000 0.000 0.300 50 G HA3 0.880 4.840 3.960 0.000 0.000 0.300 50 G C -0.645 174.268 174.900 0.020 0.000 1.360 50 G CA 0.383 45.518 45.100 0.058 0.000 0.783 50 G HN 1.647 nan 8.290 nan 0.000 0.484 51 I N -1.661 118.923 120.570 0.023 0.000 3.981 51 I HA 0.502 4.672 4.170 0.000 0.000 0.275 51 I C -2.248 173.785 176.117 -0.140 0.000 1.088 51 I CA -1.416 59.847 61.300 -0.060 0.000 1.409 51 I CB 1.894 39.876 38.000 -0.030 0.000 1.137 51 I HN 0.383 nan 8.210 nan 0.000 0.385 52 P HA 0.249 nan 4.420 nan 0.000 0.269 52 P C 0.930 178.025 177.300 -0.342 0.000 1.169 52 P CA 0.258 63.065 63.100 -0.489 0.000 0.922 52 P CB 1.001 31.959 31.700 -1.236 0.000 1.245 53 V N 0.395 120.064 119.914 -0.409 0.000 3.140 53 V HA -0.092 4.028 4.120 0.000 0.000 0.269 53 V C 0.425 176.592 176.094 0.121 0.000 1.149 53 V CA 1.607 63.822 62.300 -0.142 0.000 1.162 53 V CB -1.838 29.989 31.823 0.007 0.000 0.756 53 V HN 0.136 nan 8.190 nan 0.000 0.523 54 F N -3.623 116.319 119.950 -0.014 0.000 2.728 54 F HA 0.555 5.082 4.527 0.000 0.000 0.315 54 F C -0.070 175.742 175.800 0.020 0.000 1.096 54 F CA -0.882 57.123 58.000 0.008 0.000 0.997 54 F CB 0.142 39.144 39.000 0.002 0.000 1.252 54 F HN -0.185 nan 8.300 nan 0.000 0.458 55 G N 1.583 110.498 108.800 0.193 0.000 2.605 55 G HA2 0.474 4.434 3.960 0.000 0.000 0.301 55 G HA3 0.474 4.434 3.960 0.000 0.000 0.301 55 G C -0.312 174.674 174.900 0.142 0.000 0.881 55 G CA 0.223 45.398 45.100 0.126 0.000 1.553 55 G HN 1.563 nan 8.290 nan 0.000 0.483 56 S N -0.011 115.757 115.700 0.114 0.000 2.908 56 S HA 0.509 4.979 4.470 0.000 0.000 0.140 56 S C 0.160 174.766 174.600 0.009 0.000 0.890 56 S CA -0.185 58.074 58.200 0.098 0.000 0.995 56 S CB -0.315 62.983 63.200 0.163 0.000 1.660 56 S HN 1.174 nan 8.310 nan 0.000 0.507 57 A N 2.343 125.100 122.820 -0.105 0.000 2.262 57 A HA 0.686 5.006 4.320 0.000 0.000 0.273 57 A C 0.423 177.732 177.584 -0.458 0.000 1.202 57 A CA -0.361 51.528 52.037 -0.246 0.000 0.811 57 A CB 0.128 18.974 19.000 -0.256 0.000 1.159 57 A HN 0.683 nan 8.150 nan 0.000 0.505 58 N N -1.280 117.163 118.700 -0.429 0.000 2.417 58 N HA 0.575 5.315 4.740 0.000 0.000 0.300 58 N C -1.825 173.416 175.510 -0.448 0.000 1.102 58 N CA 0.209 53.084 53.050 -0.290 0.000 0.886 58 N CB 1.281 39.859 38.487 0.151 0.000 1.203 58 N HN 0.547 nan 8.380 nan 0.000 0.496 59 Y N -0.131 120.262 120.300 0.155 0.000 2.361 59 Y HA 0.477 5.027 4.550 0.000 0.000 0.328 59 Y C 0.349 176.386 175.900 0.228 0.000 1.044 59 Y CA -1.230 56.937 58.100 0.112 0.000 1.085 59 Y CB 1.387 39.900 38.460 0.088 0.000 1.194 59 Y HN 0.499 nan 8.280 nan 0.000 0.438 60 A N 2.673 125.765 122.820 0.453 0.000 2.475 60 A HA 0.057 4.377 4.320 0.000 0.000 0.239 60 A C 1.039 178.822 177.584 0.332 0.000 1.087 60 A CA 0.008 52.324 52.037 0.465 0.000 0.779 60 A CB 0.444 19.782 19.000 0.564 0.000 1.036 60 A HN 1.032 nan 8.150 nan 0.000 0.506 61 Q N 0.433 120.374 119.800 0.236 0.000 1.803 61 Q HA -0.262 4.078 4.340 0.000 0.000 0.284 61 Q C 2.092 178.136 176.000 0.074 0.000 1.004 61 Q CA 2.583 58.469 55.803 0.138 0.000 0.889 61 Q CB -0.360 28.435 28.738 0.094 0.000 0.949 61 Q HN 0.880 nan 8.270 nan 0.000 0.418 62 K N -0.327 120.060 120.400 -0.021 0.000 2.148 62 K HA -0.242 4.078 4.320 0.000 0.000 0.213 62 K C 1.626 178.060 176.600 -0.276 0.000 1.050 62 K CA 2.294 58.466 56.287 -0.193 0.000 0.932 62 K CB -0.726 31.571 32.500 -0.338 0.000 0.717 62 K HN 0.198 nan 8.250 nan 0.000 0.462 63 F N 1.898 121.883 119.950 0.058 0.000 2.780 63 F HA 0.075 4.602 4.527 0.000 0.000 0.299 63 F C 0.764 176.545 175.800 -0.032 0.000 1.146 63 F CA -0.203 57.807 58.000 0.017 0.000 1.428 63 F CB -0.021 38.994 39.000 0.025 0.000 1.115 63 F HN 0.010 nan 8.300 nan 0.000 0.583 64 Q N 0.329 120.206 119.800 0.128 0.000 2.286 64 Q HA 0.255 4.595 4.340 0.000 0.000 0.290 64 Q C 1.250 177.249 176.000 -0.002 0.000 1.049 64 Q CA 1.041 56.885 55.803 0.068 0.000 0.923 64 Q CB 0.533 29.330 28.738 0.099 0.000 1.183 64 Q HN 0.519 nan 8.270 nan 0.000 0.383 65 G N 2.544 111.305 108.800 -0.066 0.000 3.079 65 G HA2 -0.336 3.624 3.960 0.000 0.000 0.214 65 G HA3 -0.336 3.624 3.960 0.000 0.000 0.214 65 G C 0.964 175.810 174.900 -0.090 0.000 1.335 65 G CA 0.211 45.272 45.100 -0.065 0.000 0.822 65 G HN 0.612 nan 8.290 nan 0.000 0.545 66 R N 0.347 120.812 120.500 -0.058 0.000 2.148 66 R HA 0.350 4.690 4.340 0.000 0.000 0.223 66 R C 1.442 177.684 176.300 -0.096 0.000 1.088 66 R CA 1.049 57.123 56.100 -0.043 0.000 0.985 66 R CB 0.006 30.324 30.300 0.031 0.000 0.880 66 R HN 0.410 nan 8.270 nan 0.000 0.451 67 V N 0.262 120.072 119.914 -0.172 0.000 3.109 67 V HA 0.300 4.420 4.120 0.000 0.000 0.317 67 V C -0.472 175.330 176.094 -0.486 0.000 1.074 67 V CA 0.071 62.196 62.300 -0.292 0.000 1.033 67 V CB 2.077 33.737 31.823 -0.273 0.000 1.111 67 V HN 0.103 nan 8.190 nan 0.000 0.458 68 T N 4.742 119.075 114.554 -0.369 0.000 4.096 68 T HA 0.349 4.699 4.350 0.000 0.000 0.336 68 T C -0.768 173.918 174.700 -0.024 0.000 0.820 68 T CA -0.190 61.789 62.100 -0.202 0.000 0.986 68 T CB 0.294 69.078 68.868 -0.140 0.000 1.077 68 T HN 0.480 nan 8.240 nan 0.000 0.466 69 I N 3.746 124.477 120.570 0.268 0.000 2.428 69 I HA 0.518 4.688 4.170 0.000 0.000 0.289 69 I C 0.801 177.005 176.117 0.145 0.000 1.019 69 I CA -0.155 61.228 61.300 0.138 0.000 1.351 69 I CB 1.391 39.516 38.000 0.208 0.000 1.412 69 I HN 0.638 nan 8.210 nan 0.000 0.513 70 T N 3.024 117.664 114.554 0.145 0.000 2.900 70 T HA 0.820 5.170 4.350 0.000 0.000 0.295 70 T C -0.822 174.032 174.700 0.256 0.000 1.044 70 T CA -0.794 61.406 62.100 0.166 0.000 0.995 70 T CB 2.008 70.942 68.868 0.110 0.000 1.072 70 T HN 0.658 nan 8.240 nan 0.000 0.473 71 A N 1.672 124.630 122.820 0.232 0.000 2.365 71 A HA 0.790 5.110 4.320 0.000 0.000 0.318 71 A C -1.099 176.647 177.584 0.270 0.000 1.091 71 A CA -0.637 51.608 52.037 0.347 0.000 0.763 71 A CB 1.588 20.776 19.000 0.313 0.000 1.248 71 A HN 0.891 nan 8.150 nan 0.000 0.442 72 D N 1.564 122.106 120.400 0.237 0.000 2.319 72 D HA 0.300 4.940 4.640 0.000 0.000 0.237 72 D C -0.188 176.084 176.300 -0.047 0.000 1.353 72 D CA -0.222 53.838 54.000 0.101 0.000 0.992 72 D CB 0.968 41.814 40.800 0.077 0.000 1.368 72 D HN 0.384 nan 8.370 nan 0.000 0.564 73 E N 1.500 121.801 120.200 0.169 0.000 2.533 73 E HA 0.103 4.453 4.350 0.000 0.000 0.201 73 E C 1.773 178.381 176.600 0.012 0.000 1.097 73 E CA 0.561 57.060 56.400 0.165 0.000 0.887 73 E CB -0.045 29.829 29.700 0.291 0.000 0.855 73 E HN 0.508 nan 8.360 nan 0.000 0.540 74 A N 0.979 123.789 122.820 -0.018 0.000 1.848 74 A HA -0.223 4.097 4.320 0.000 0.000 0.217 74 A C 2.211 179.769 177.584 -0.044 0.000 1.220 74 A CA 2.392 54.420 52.037 -0.016 0.000 0.645 74 A CB -0.989 18.006 19.000 -0.008 0.000 0.842 74 A HN 0.387 nan 8.150 nan 0.000 0.451 75 T N -2.734 111.767 114.554 -0.089 0.000 3.243 75 T HA 0.374 4.724 4.350 0.000 0.000 0.264 75 T C 0.264 174.833 174.700 -0.218 0.000 1.000 75 T CA 0.863 62.901 62.100 -0.104 0.000 0.901 75 T CB -1.027 67.795 68.868 -0.076 0.000 1.083 75 T HN 1.680 nan 8.240 nan 0.000 0.559 76 S N -0.784 114.714 115.700 -0.335 0.000 3.524 76 S HA -0.159 4.311 4.470 0.000 0.000 0.377 76 S C 0.062 174.001 174.600 -1.102 0.000 0.949 76 S CA 0.510 58.228 58.200 -0.803 0.000 1.264 76 S CB -2.907 60.170 63.200 -0.205 0.000 0.918 76 S HN 0.711 nan 8.310 nan 0.000 0.517 77 T N 1.960 115.956 114.554 -0.930 0.000 2.863 77 T HA 0.682 5.032 4.350 0.000 0.000 0.285 77 T C 0.003 174.480 174.700 -0.371 0.000 1.009 77 T CA -0.410 61.362 62.100 -0.546 0.000 0.989 77 T CB 2.005 70.715 68.868 -0.264 0.000 1.004 77 T HN 0.455 nan 8.240 nan 0.000 0.455 78 T N 2.813 117.273 114.554 -0.157 0.000 2.829 78 T HA 0.642 4.992 4.350 0.000 0.000 0.280 78 T C -1.198 173.611 174.700 0.181 0.000 0.999 78 T CA -0.453 61.760 62.100 0.187 0.000 0.983 78 T CB 0.663 69.745 68.868 0.356 0.000 0.968 78 T HN 0.392 nan 8.240 nan 0.000 0.446 79 Y N 1.187 121.603 120.300 0.193 0.000 2.621 79 Y HA 0.777 5.327 4.550 0.000 0.000 0.334 79 Y C 0.153 175.916 175.900 -0.228 0.000 1.074 79 Y CA -1.506 56.618 58.100 0.040 0.000 1.149 79 Y CB 1.677 40.114 38.460 -0.038 0.000 1.302 79 Y HN 0.289 nan 8.280 nan 0.000 0.501 80 M N 2.199 121.562 119.600 -0.394 0.000 2.265 80 M HA 0.221 4.701 4.480 0.000 0.000 0.262 80 M C -1.688 174.300 176.300 -0.520 0.000 1.026 80 M CA -0.267 54.552 55.300 -0.802 0.000 0.987 80 M CB 1.874 33.165 32.600 -2.181 0.000 1.937 80 M HN 0.942 nan 8.290 nan 0.000 0.481 81 E N 3.946 123.944 120.200 -0.338 0.000 2.249 81 E HA 0.928 5.278 4.350 0.000 0.000 0.263 81 E C -1.653 174.803 176.600 -0.239 0.000 0.950 81 E CA -0.592 55.654 56.400 -0.257 0.000 0.827 81 E CB 2.110 31.707 29.700 -0.170 0.000 1.220 81 E HN 0.739 nan 8.360 nan 0.000 0.411 82 L N 1.168 122.401 121.223 0.016 0.000 2.789 82 L HA 0.467 4.807 4.340 0.000 0.000 0.258 82 L C -0.758 176.137 176.870 0.041 0.000 0.966 82 L CA -0.686 54.176 54.840 0.037 0.000 0.916 82 L CB 1.968 44.044 42.059 0.028 0.000 1.475 82 L HN 0.634 nan 8.230 nan 0.000 0.418 83 R N -0.447 120.089 120.500 0.060 0.000 3.080 83 R HA 0.516 4.856 4.340 0.000 0.000 0.248 83 R C 0.351 176.695 176.300 0.072 0.000 1.324 83 R CA -0.560 55.572 56.100 0.053 0.000 1.036 83 R CB 1.017 31.345 30.300 0.045 0.000 1.360 83 R HN 0.490 nan 8.270 nan 0.000 0.479 84 S N 0.160 115.899 115.700 0.066 0.000 2.446 84 S HA -0.058 4.412 4.470 0.000 0.000 0.225 84 S C 0.756 175.413 174.600 0.096 0.000 1.016 84 S CA 1.100 59.348 58.200 0.081 0.000 0.943 84 S CB -0.033 63.206 63.200 0.064 0.000 0.786 84 S HN 0.511 nan 8.310 nan 0.000 0.508 85 E N 1.432 121.683 120.200 0.086 0.000 2.533 85 E HA 0.017 4.367 4.350 0.000 0.000 0.201 85 E C 0.854 177.535 176.600 0.135 0.000 1.097 85 E CA 0.445 56.901 56.400 0.094 0.000 0.887 85 E CB -0.028 29.714 29.700 0.069 0.000 0.855 85 E HN 0.489 nan 8.360 nan 0.000 0.540 86 D N -0.273 120.223 120.400 0.160 0.000 2.367 86 D HA -0.003 4.637 4.640 0.000 0.000 0.207 86 D C -0.021 176.441 176.300 0.270 0.000 1.034 86 D CA 0.342 54.486 54.000 0.241 0.000 0.861 86 D CB 0.360 41.297 40.800 0.228 0.000 0.943 86 D HN 0.014 nan 8.370 nan 0.000 0.515 87 T N 1.711 116.380 114.554 0.193 0.000 2.761 87 T HA 0.440 4.790 4.350 0.000 0.000 0.287 87 T C 0.173 174.967 174.700 0.157 0.000 0.931 87 T CA 0.055 62.267 62.100 0.187 0.000 1.164 87 T CB 0.713 69.676 68.868 0.158 0.000 0.876 87 T HN 0.144 nan 8.240 nan 0.000 0.534 88 A N 3.480 126.410 122.820 0.183 0.000 2.428 88 A HA 0.643 4.963 4.320 0.000 0.000 0.304 88 A C -1.477 176.145 177.584 0.062 0.000 1.085 88 A CA -0.701 51.365 52.037 0.049 0.000 0.605 88 A CB 0.763 19.709 19.000 -0.091 0.000 1.393 88 A HN 0.511 nan 8.150 nan 0.000 0.541 89 V N 0.984 120.850 119.914 -0.079 0.000 2.398 89 V HA 0.478 4.598 4.120 0.000 0.000 0.286 89 V C -1.451 174.471 176.094 -0.288 0.000 1.026 89 V CA -0.209 62.017 62.300 -0.124 0.000 0.868 89 V CB 0.907 32.576 31.823 -0.257 0.000 0.982 89 V HN 0.624 nan 8.190 nan 0.000 0.443 90 Y N 5.149 125.333 120.300 -0.192 0.000 2.404 90 Y HA 0.549 5.099 4.550 0.000 0.000 0.344 90 Y C -0.033 175.832 175.900 -0.057 0.000 0.970 90 Y CA -0.782 57.310 58.100 -0.014 0.000 1.180 90 Y CB 0.464 38.989 38.460 0.109 0.000 1.138 90 Y HN 0.473 nan 8.280 nan 0.000 0.510 91 F N 2.228 122.338 119.950 0.267 0.000 2.399 91 F HA 0.560 5.087 4.527 0.000 0.000 0.328 91 F C 0.221 175.910 175.800 -0.185 0.000 1.084 91 F CA -1.042 57.043 58.000 0.142 0.000 1.053 91 F CB 1.138 40.333 39.000 0.324 0.000 1.209 91 F HN 0.483 nan 8.300 nan 0.000 0.502 92 c N 1.551 119.973 118.600 -0.297 0.000 2.346 92 c HA 0.942 5.513 4.570 0.000 0.000 0.326 92 c C -0.320 173.431 174.090 -0.565 0.000 1.224 92 c CA -0.645 55.103 56.329 -0.969 0.000 1.408 92 c CB -0.375 41.267 42.510 -1.447 0.000 2.089 92 c HN 1.010 nan 8.230 nan 0.000 0.456 93 A N 4.454 126.851 122.820 -0.705 0.000 2.299 93 A HA 0.896 5.216 4.320 0.000 0.000 0.332 93 A C -0.519 176.752 177.584 -0.521 0.000 1.131 93 A CA -0.517 51.036 52.037 -0.806 0.000 0.844 93 A CB 1.192 19.193 19.000 -1.665 0.000 1.251 93 A HN 0.977 nan 8.150 nan 0.000 0.486 94 K N 0.747 120.905 120.400 -0.404 0.000 2.207 94 K HA 0.588 4.908 4.320 0.000 0.000 0.255 94 K C -0.575 175.874 176.600 -0.252 0.000 0.941 94 K CA -0.144 56.000 56.287 -0.239 0.000 0.825 94 K CB 1.645 34.054 32.500 -0.153 0.000 1.119 94 K HN 0.900 nan 8.250 nan 0.000 0.430 95 G N 1.749 110.434 108.800 -0.192 0.000 3.418 95 G HA2 0.585 4.545 3.960 0.000 0.000 0.325 95 G HA3 0.585 4.545 3.960 0.000 0.000 0.325 95 G C -0.577 174.227 174.900 -0.159 0.000 1.556 95 G CA -0.328 44.673 45.100 -0.165 0.000 1.047 95 G HN 0.749 nan 8.290 nan 0.000 0.500 101 D N 0.992 121.383 120.400 -0.015 0.000 2.106 101 D HA -0.071 4.569 4.640 0.000 0.000 0.191 101 D C 0.143 176.515 176.300 0.119 0.000 0.997 101 D CA 1.553 55.579 54.000 0.043 0.000 0.834 101 D CB 0.557 41.333 40.800 -0.041 0.000 0.956 101 D HN 0.332 nan 8.370 nan 0.000 0.448 102 V N -0.195 119.732 119.914 0.022 0.000 2.540 102 V HA 0.499 4.619 4.120 0.000 0.000 0.302 102 V C -1.305 174.807 176.094 0.030 0.000 1.035 102 V CA -0.875 61.490 62.300 0.108 0.000 0.873 102 V CB 1.198 33.031 31.823 0.017 0.000 0.992 102 V HN 0.233 nan 8.190 nan 0.000 0.428 103 W N 3.328 124.586 121.300 -0.069 0.000 2.630 103 W HA 0.832 5.492 4.660 0.000 0.000 0.365 103 W C 0.702 177.213 176.519 -0.012 0.000 1.270 103 W CA -0.147 57.161 57.345 -0.061 0.000 1.291 103 W CB 0.875 30.267 29.460 -0.114 0.000 1.440 103 W HN 0.763 nan 8.180 nan 0.000 0.652 104 G N -0.527 108.442 108.800 0.282 0.000 2.552 104 G HA2 0.318 4.278 3.960 0.000 0.000 0.318 104 G HA3 0.318 4.278 3.960 0.000 0.000 0.318 104 G C 0.454 175.527 174.900 0.288 0.000 1.240 104 G CA -0.413 44.803 45.100 0.194 0.000 1.002 104 G HN 0.542 nan 8.290 nan 0.000 0.493 105 Q N -0.665 119.240 119.800 0.175 0.000 2.061 105 Q HA 0.185 4.525 4.340 0.000 0.000 0.204 105 Q C 1.042 177.158 176.000 0.194 0.000 0.984 105 Q CA 1.169 57.067 55.803 0.158 0.000 0.846 105 Q CB -0.434 28.351 28.738 0.077 0.000 0.902 105 Q HN 1.816 nan 8.270 nan 0.000 0.421 106 G N 0.273 109.125 108.800 0.085 0.000 3.209 106 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 106 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 106 G C -0.741 174.031 174.900 -0.214 0.000 1.065 106 G CA -0.196 44.733 45.100 -0.283 0.000 0.812 106 G HN 0.235 nan 8.290 nan 0.000 0.573 107 T N 2.296 116.747 114.554 -0.172 0.000 2.867 107 T HA 0.712 5.062 4.350 0.000 0.000 0.282 107 T C 0.536 175.227 174.700 -0.016 0.000 1.000 107 T CA 0.049 62.122 62.100 -0.044 0.000 1.042 107 T CB 1.388 70.278 68.868 0.037 0.000 0.973 107 T HN 0.681 nan 8.240 nan 0.000 0.465 108 T N 2.875 117.426 114.554 -0.005 0.000 2.795 108 T HA 0.538 4.888 4.350 0.000 0.000 0.282 108 T C -0.554 174.171 174.700 0.042 0.000 0.980 108 T CA -0.438 61.676 62.100 0.023 0.000 1.012 108 T CB 0.791 69.654 68.868 -0.008 0.000 0.936 108 T HN 0.315 nan 8.240 nan 0.000 0.457 109 V N 4.065 124.037 119.914 0.096 0.000 2.398 109 V HA 0.305 4.425 4.120 0.000 0.000 0.282 109 V C 0.159 176.310 176.094 0.094 0.000 1.014 109 V CA -0.814 61.522 62.300 0.060 0.000 0.838 109 V CB 1.680 33.497 31.823 -0.010 0.000 1.018 109 V HN 0.926 nan 8.190 nan 0.000 0.432 110 T N 4.662 119.248 114.554 0.053 0.000 2.743 110 T HA 0.452 4.802 4.350 0.000 0.000 0.293 110 T C -0.058 174.706 174.700 0.107 0.000 0.945 110 T CA -0.130 62.011 62.100 0.069 0.000 1.030 110 T CB 1.146 69.983 68.868 -0.052 0.000 0.912 110 T HN 0.351 nan 8.240 nan 0.000 0.483 111 V N 3.346 123.339 119.914 0.132 0.000 2.304 111 V HA 0.798 4.918 4.120 0.000 0.000 0.278 111 V C 0.197 176.376 176.094 0.141 0.000 1.018 111 V CA -0.591 61.785 62.300 0.126 0.000 0.814 111 V CB 0.392 32.277 31.823 0.103 0.000 1.021 111 V HN 1.079 nan 8.190 nan 0.000 0.440 112 A N 3.465 126.390 122.820 0.175 0.000 2.567 112 A HA 0.833 5.153 4.320 0.000 0.000 0.289 112 A C 0.824 178.451 177.584 0.071 0.000 1.177 112 A CA 0.234 52.354 52.037 0.138 0.000 0.694 112 A CB 1.476 20.617 19.000 0.234 0.000 1.292 112 A HN 0.779 nan 8.150 nan 0.000 0.425 113 S N 0.261 115.953 115.700 -0.014 0.000 2.355 113 S HA 0.380 4.850 4.470 0.000 0.000 0.216 113 S C 1.315 175.820 174.600 -0.160 0.000 1.037 113 S CA 1.031 59.195 58.200 -0.061 0.000 0.955 113 S CB -1.059 62.104 63.200 -0.061 0.000 0.877 113 S HN 2.293 nan 8.310 nan 0.000 0.488 114 A N 2.025 124.676 122.820 -0.281 0.000 2.632 114 A HA 0.387 4.707 4.320 0.000 0.000 0.229 114 A C 0.637 177.824 177.584 -0.663 0.000 1.047 114 A CA 0.172 51.928 52.037 -0.468 0.000 0.754 114 A CB -0.332 18.317 19.000 -0.585 0.000 0.969 114 A HN 0.557 nan 8.150 nan 0.000 0.509 115 S N -0.090 115.338 115.700 -0.452 0.000 2.713 115 S HA 0.450 4.920 4.470 0.000 0.000 0.277 115 S C 0.658 175.083 174.600 -0.293 0.000 1.168 115 S CA -0.421 57.604 58.200 -0.292 0.000 0.994 115 S CB 0.810 63.933 63.200 -0.128 0.000 1.054 115 S HN 0.834 nan 8.310 nan 0.000 0.555 116 T N 2.150 116.702 114.554 -0.003 0.000 2.934 116 T HA 0.227 4.578 4.350 0.000 0.000 0.306 116 T C -0.075 174.668 174.700 0.071 0.000 1.042 116 T CA 0.600 62.791 62.100 0.151 0.000 1.145 116 T CB -0.141 68.808 68.868 0.135 0.000 0.982 116 T HN 0.477 nan 8.240 nan 0.000 0.544 117 K N 1.599 122.088 120.400 0.149 0.000 2.557 117 K HA 0.547 4.867 4.320 0.000 0.000 0.261 117 K C -0.189 176.527 176.600 0.194 0.000 0.932 117 K CA -0.793 55.563 56.287 0.115 0.000 0.829 117 K CB 1.486 34.036 32.500 0.084 0.000 1.358 117 K HN 0.711 nan 8.250 nan 0.000 0.430 118 G N 2.638 111.513 108.800 0.125 0.000 2.537 118 G HA2 0.433 4.393 3.960 0.000 0.000 0.273 118 G HA3 0.433 4.393 3.960 0.000 0.000 0.273 118 G C -2.466 172.595 174.900 0.268 0.000 1.189 118 G CA -1.189 44.014 45.100 0.173 0.000 0.881 118 G HN 0.447 nan 8.290 nan 0.000 0.535 119 P HA 0.196 nan 4.420 nan 0.000 0.277 119 P C -0.584 176.749 177.300 0.055 0.000 1.240 119 P CA -0.225 63.003 63.100 0.213 0.000 0.798 119 P CB 1.700 33.445 31.700 0.076 0.000 0.979 120 S N 1.455 117.167 115.700 0.019 0.000 2.498 120 S HA 0.371 4.841 4.470 0.000 0.000 0.324 120 S C -0.461 173.915 174.600 -0.374 0.000 1.071 120 S CA -0.622 57.465 58.200 -0.188 0.000 1.113 120 S CB -0.150 63.003 63.200 -0.079 0.000 0.976 120 S HN 0.165 nan 8.310 nan 0.000 0.462 121 V N 6.395 126.014 119.914 -0.493 0.000 2.439 121 V HA 0.622 4.742 4.120 0.000 0.000 0.282 121 V C -0.761 174.967 176.094 -0.610 0.000 1.039 121 V CA -0.421 61.639 62.300 -0.399 0.000 0.913 121 V CB 0.564 32.255 31.823 -0.220 0.000 0.983 121 V HN 0.767 nan 8.190 nan 0.000 0.460 122 F N 4.861 124.835 119.950 0.040 0.000 2.588 122 F HA 0.640 5.167 4.527 0.000 0.000 0.314 122 F C -2.445 173.389 175.800 0.057 0.000 1.069 122 F CA -2.535 55.491 58.000 0.044 0.000 0.931 122 F CB 2.498 41.526 39.000 0.047 0.000 1.260 122 F HN 0.282 nan 8.300 nan 0.000 0.465 123 P HA 0.322 nan 4.420 nan 0.000 0.292 123 P C -0.916 176.486 177.300 0.170 0.000 1.287 123 P CA -0.226 62.988 63.100 0.191 0.000 0.800 123 P CB 1.423 33.219 31.700 0.161 0.000 0.945 124 L N 2.729 124.052 121.223 0.167 0.000 2.556 124 L HA 0.390 4.730 4.340 0.000 0.000 0.245 124 L C 1.067 178.003 176.870 0.109 0.000 1.174 124 L CA -0.773 54.143 54.840 0.126 0.000 1.117 124 L CB 0.032 42.169 42.059 0.130 0.000 1.409 124 L HN 0.367 nan 8.230 nan 0.000 0.411 125 A N 2.418 125.297 122.820 0.100 0.000 2.540 125 A HA 0.368 4.688 4.320 0.000 0.000 0.239 125 A C -2.069 175.552 177.584 0.062 0.000 1.061 125 A CA -0.668 51.422 52.037 0.088 0.000 0.758 125 A CB -0.370 18.679 19.000 0.082 0.000 0.991 125 A HN 0.297 nan 8.150 nan 0.000 0.502 126 P HA 0.298 nan 4.420 nan 0.000 0.271 126 P C 0.428 177.748 177.300 0.034 0.000 1.233 126 P CA 0.601 63.722 63.100 0.036 0.000 0.789 126 P CB 0.890 32.613 31.700 0.039 0.000 0.951 127 S N -1.344 114.370 115.700 0.023 0.000 4.063 127 S HA 0.127 4.597 4.470 0.000 0.000 0.275 127 S C 0.850 175.458 174.600 0.013 0.000 1.029 127 S CA 0.255 58.467 58.200 0.020 0.000 1.325 127 S CB -0.533 62.679 63.200 0.020 0.000 1.800 127 S HN 0.375 nan 8.310 nan 0.000 0.406 128 S N 0.510 116.216 115.700 0.011 0.000 2.499 128 S HA 0.305 4.775 4.470 0.000 0.000 0.225 128 S C 1.232 175.835 174.600 0.005 0.000 1.050 128 S CA -0.141 58.063 58.200 0.007 0.000 0.928 128 S CB -0.265 62.940 63.200 0.007 0.000 0.803 128 S HN 0.438 nan 8.310 nan 0.000 0.506 129 K N 2.072 122.475 120.400 0.006 0.000 2.439 129 K HA 0.264 4.584 4.320 0.000 0.000 0.197 129 K C 0.476 177.078 176.600 0.004 0.000 1.041 129 K CA 0.417 56.707 56.287 0.005 0.000 0.970 129 K CB -0.170 32.334 32.500 0.006 0.000 0.773 129 K HN 0.430 nan 8.250 nan 0.000 0.479 130 S N 0.781 116.483 115.700 0.004 0.000 2.711 130 S HA 0.080 4.550 4.470 0.000 0.000 0.247 130 S C 0.038 174.633 174.600 -0.008 0.000 1.079 130 S CA -0.566 57.634 58.200 -0.000 0.000 1.050 130 S CB 0.652 63.855 63.200 0.004 0.000 0.885 130 S HN 0.287 nan 8.310 nan 0.000 0.498 131 T N -1.326 113.224 114.554 -0.006 0.000 2.907 131 T HA 0.705 5.055 4.350 0.000 0.000 0.292 131 T C -0.208 174.486 174.700 -0.010 0.000 1.043 131 T CA -0.792 61.302 62.100 -0.009 0.000 1.003 131 T CB 1.991 70.857 68.868 -0.003 0.000 1.084 131 T HN -0.149 nan 8.240 nan 0.000 0.483 132 S N 0.720 116.412 115.700 -0.013 0.000 2.593 132 S HA 0.585 5.055 4.470 0.000 0.000 0.178 132 S C 0.579 175.171 174.600 -0.013 0.000 1.114 132 S CA 0.393 58.586 58.200 -0.012 0.000 1.199 132 S CB -0.847 62.344 63.200 -0.015 0.000 1.564 132 S HN 1.831 nan 8.310 nan 0.000 0.407 133 G N 1.594 110.389 108.800 -0.010 0.000 2.826 133 G HA2 -0.124 3.836 3.960 0.000 0.000 0.233 133 G HA3 -0.124 3.836 3.960 0.000 0.000 0.233 133 G C 0.786 175.681 174.900 -0.008 0.000 1.296 133 G CA -0.011 45.084 45.100 -0.008 0.000 1.001 133 G HN 1.087 nan 8.290 nan 0.000 0.576 134 G N 0.056 108.850 108.800 -0.010 0.000 2.985 134 G HA2 0.427 4.387 3.960 0.000 0.000 0.209 134 G HA3 0.427 4.387 3.960 0.000 0.000 0.209 134 G C 0.519 175.410 174.900 -0.014 0.000 1.165 134 G CA 1.822 46.917 45.100 -0.009 0.000 0.776 134 G HN 0.939 nan 8.290 nan 0.000 0.541 135 T N 0.524 115.064 114.554 -0.023 0.000 2.807 135 T HA 0.629 4.979 4.350 0.000 0.000 0.279 135 T C -0.756 173.921 174.700 -0.038 0.000 0.993 135 T CA -0.145 61.933 62.100 -0.038 0.000 0.970 135 T CB 1.619 70.455 68.868 -0.052 0.000 0.950 135 T HN 0.233 nan 8.240 nan 0.000 0.441 136 A N 2.706 125.498 122.820 -0.047 0.000 2.457 136 A HA 0.797 5.117 4.320 0.000 0.000 0.283 136 A C 0.132 177.670 177.584 -0.077 0.000 1.166 136 A CA -0.706 51.305 52.037 -0.042 0.000 0.740 136 A CB 0.592 19.582 19.000 -0.017 0.000 1.181 136 A HN 1.027 nan 8.150 nan 0.000 0.446 137 A N 1.973 124.743 122.820 -0.083 0.000 2.406 137 A HA 0.737 5.057 4.320 0.000 0.000 0.243 137 A C 0.144 177.671 177.584 -0.095 0.000 1.082 137 A CA 0.429 52.395 52.037 -0.117 0.000 0.786 137 A CB -0.050 18.897 19.000 -0.088 0.000 1.029 137 A HN 1.955 nan 8.150 nan 0.000 0.495 138 L N -1.830 119.311 121.223 -0.135 0.000 2.656 138 L HA 1.059 5.399 4.340 0.000 0.000 0.252 138 L C 0.149 177.000 176.870 -0.032 0.000 1.129 138 L CA -0.166 54.638 54.840 -0.059 0.000 0.962 138 L CB 0.964 42.985 42.059 -0.063 0.000 1.565 138 L HN 1.461 nan 8.230 nan 0.000 0.389 139 G N -1.898 106.990 108.800 0.145 0.000 2.335 139 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 139 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 139 G C -2.195 173.006 174.900 0.502 0.000 1.261 139 G CA -0.124 45.185 45.100 0.348 0.000 0.871 139 G HN 0.773 nan 8.290 nan 0.000 0.491 140 c N -0.238 118.640 118.600 0.464 0.000 2.431 140 c HA 0.726 5.296 4.570 0.000 0.000 0.321 140 c C -0.764 173.451 174.090 0.209 0.000 1.202 140 c CA -0.587 55.890 56.329 0.247 0.000 1.398 140 c CB 0.478 43.022 42.510 0.057 0.000 2.047 140 c HN 0.831 nan 8.230 nan 0.000 0.465 141 L N 6.423 127.755 121.223 0.181 0.000 2.280 141 L HA 0.714 5.054 4.340 0.000 0.000 0.287 141 L C -0.671 176.297 176.870 0.163 0.000 1.023 141 L CA 0.120 55.074 54.840 0.190 0.000 0.819 141 L CB 1.274 43.465 42.059 0.219 0.000 1.212 141 L HN 0.472 nan 8.230 nan 0.000 0.420 142 V N 5.646 125.650 119.914 0.151 0.000 2.311 142 V HA 0.470 4.590 4.120 0.000 0.000 0.275 142 V C 0.077 176.316 176.094 0.242 0.000 1.022 142 V CA -0.654 61.724 62.300 0.131 0.000 0.830 142 V CB 0.751 32.602 31.823 0.046 0.000 1.012 142 V HN 0.763 nan 8.190 nan 0.000 0.452 143 K N 3.166 123.711 120.400 0.241 0.000 2.259 143 K HA 0.396 4.716 4.320 0.000 0.000 0.252 143 K C -0.762 175.990 176.600 0.254 0.000 0.936 143 K CA -0.543 55.898 56.287 0.256 0.000 0.810 143 K CB 1.211 33.862 32.500 0.252 0.000 1.143 143 K HN 0.709 nan 8.250 nan 0.000 0.427 144 D N 2.747 123.261 120.400 0.189 0.000 2.956 144 D HA -0.221 4.419 4.640 0.000 0.000 0.240 144 D C -0.809 175.620 176.300 0.215 0.000 1.141 144 D CA 1.279 55.355 54.000 0.126 0.000 0.820 144 D CB -1.348 39.518 40.800 0.110 0.000 0.988 144 D HN 0.527 nan 8.370 nan 0.000 0.417 145 Y N -0.993 119.423 120.300 0.193 0.000 2.876 145 Y HA 0.847 5.397 4.550 0.000 0.000 0.318 145 Y C -0.335 175.830 175.900 0.442 0.000 1.275 145 Y CA -1.674 56.604 58.100 0.296 0.000 1.144 145 Y CB 1.410 40.016 38.460 0.242 0.000 1.376 145 Y HN 0.074 nan 8.280 nan 0.000 0.589 146 F N 0.454 120.743 119.950 0.564 0.000 2.689 146 F HA 0.267 4.794 4.527 0.000 0.000 0.313 146 F C -3.114 172.920 175.800 0.391 0.000 1.054 146 F CA -1.218 56.987 58.000 0.342 0.000 0.952 146 F CB 0.724 39.733 39.000 0.016 0.000 1.272 146 F HN 0.484 nan 8.300 nan 0.000 0.498 147 P HA 0.187 nan 4.420 nan 0.000 0.329 147 P C -0.954 176.499 177.300 0.255 0.000 1.319 147 P CA 0.125 63.001 63.100 -0.373 0.000 0.742 147 P CB 0.864 32.298 31.700 -0.443 0.000 1.564 148 E N -0.389 119.867 120.200 0.093 0.000 2.250 148 E HA 0.400 4.750 4.350 0.000 0.000 0.265 148 E C -1.801 174.819 176.600 0.034 0.000 1.033 148 E CA -1.369 55.054 56.400 0.039 0.000 0.888 148 E CB 0.781 30.301 29.700 -0.299 0.000 1.151 148 E HN 0.438 nan 8.360 nan 0.000 0.412 149 P HA 0.434 nan 4.420 nan 0.000 0.332 149 P C -1.046 176.124 177.300 -0.216 0.000 1.256 149 P CA -0.558 62.502 63.100 -0.066 0.000 0.819 149 P CB 1.366 33.022 31.700 -0.074 0.000 1.377 150 V N -0.900 118.816 119.914 -0.330 0.000 3.074 150 V HA 0.657 4.777 4.120 0.000 0.000 0.314 150 V C -0.503 175.458 176.094 -0.221 0.000 1.117 150 V CA -0.395 61.630 62.300 -0.458 0.000 1.014 150 V CB 2.195 33.487 31.823 -0.886 0.000 1.057 150 V HN 0.970 nan 8.190 nan 0.000 0.438 151 T N 0.788 115.243 114.554 -0.164 0.000 2.863 151 T HA 0.832 5.182 4.350 0.000 0.000 0.285 151 T C -1.275 173.364 174.700 -0.102 0.000 1.009 151 T CA -0.648 61.394 62.100 -0.097 0.000 0.989 151 T CB 1.632 70.464 68.868 -0.059 0.000 1.004 151 T HN 0.539 nan 8.240 nan 0.000 0.455 152 V N 2.813 122.687 119.914 -0.067 0.000 2.612 152 V HA 0.717 4.837 4.120 0.000 0.000 0.301 152 V C -0.184 175.891 176.094 -0.032 0.000 1.059 152 V CA -0.712 61.537 62.300 -0.084 0.000 0.886 152 V CB 1.701 33.495 31.823 -0.048 0.000 1.007 152 V HN 1.325 nan 8.190 nan 0.000 0.426 153 S N 2.648 118.284 115.700 -0.107 0.000 2.671 153 S HA 0.875 5.345 4.470 0.000 0.000 0.299 153 S C -1.776 172.735 174.600 -0.149 0.000 1.116 153 S CA -0.830 57.374 58.200 0.007 0.000 0.912 153 S CB 2.134 65.345 63.200 0.017 0.000 1.130 153 S HN 0.497 nan 8.310 nan 0.000 0.501 154 W N 0.841 122.153 121.300 0.020 0.000 2.683 154 W HA 0.563 5.223 4.660 0.000 0.000 0.329 154 W C -0.096 176.453 176.519 0.050 0.000 1.037 154 W CA -0.406 56.964 57.345 0.042 0.000 1.232 154 W CB 0.716 30.205 29.460 0.048 0.000 1.390 154 W HN 0.829 nan 8.180 nan 0.000 0.465 155 N N 1.569 120.395 118.700 0.209 0.000 2.725 155 N HA -0.243 4.497 4.740 0.000 0.000 0.249 155 N C 0.287 175.847 175.510 0.083 0.000 1.103 155 N CA 1.636 54.770 53.050 0.141 0.000 0.707 155 N CB -1.713 36.880 38.487 0.178 0.000 1.043 155 N HN 0.540 nan 8.380 nan 0.000 0.553 156 S N -3.275 112.454 115.700 0.048 0.000 3.521 156 S HA -0.159 4.311 4.470 0.000 0.000 0.328 156 S C 1.396 176.021 174.600 0.042 0.000 1.165 156 S CA 1.995 60.210 58.200 0.025 0.000 0.941 156 S CB -1.437 61.771 63.200 0.012 0.000 0.951 156 S HN 1.484 nan 8.310 nan 0.000 0.539 157 G N -0.285 108.560 108.800 0.075 0.000 2.796 157 G HA2 0.068 4.028 3.960 0.000 0.000 0.198 157 G HA3 0.068 4.028 3.960 0.000 0.000 0.198 157 G C 0.976 175.926 174.900 0.083 0.000 1.062 157 G CA 0.902 46.044 45.100 0.071 0.000 0.752 157 G HN 1.504 nan 8.290 nan 0.000 0.487 158 A N 0.031 122.901 122.820 0.083 0.000 1.909 158 A HA 0.146 4.466 4.320 0.000 0.000 0.221 158 A C 1.371 179.014 177.584 0.098 0.000 1.223 158 A CA 2.144 54.229 52.037 0.081 0.000 0.658 158 A CB -0.371 18.679 19.000 0.082 0.000 0.831 158 A HN 1.321 nan 8.150 nan 0.000 0.462 159 L N -0.013 121.300 121.223 0.150 0.000 2.276 159 L HA 0.509 4.849 4.340 0.000 0.000 0.286 159 L C 1.020 177.955 176.870 0.108 0.000 1.061 159 L CA 1.365 56.288 54.840 0.139 0.000 0.807 159 L CB 1.236 43.422 42.059 0.212 0.000 1.177 159 L HN 0.457 nan 8.230 nan 0.000 0.429 160 T N -1.149 113.425 114.554 0.034 0.000 3.259 160 T HA 0.201 4.551 4.350 0.000 0.000 0.287 160 T C 0.469 175.149 174.700 -0.032 0.000 0.874 160 T CA -0.005 62.105 62.100 0.017 0.000 0.878 160 T CB -0.195 68.694 68.868 0.036 0.000 1.223 160 T HN 0.390 nan 8.240 nan 0.000 0.630 161 S N 1.041 116.707 115.700 -0.056 0.000 2.513 161 S HA 0.546 5.016 4.470 0.000 0.000 0.276 161 S C 1.351 175.862 174.600 -0.149 0.000 1.254 161 S CA 0.533 58.686 58.200 -0.078 0.000 1.053 161 S CB 0.568 63.732 63.200 -0.060 0.000 0.958 161 S HN 1.291 nan 8.310 nan 0.000 0.491 162 G N 2.396 111.096 108.800 -0.165 0.000 2.203 162 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 162 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 162 G C 0.029 174.708 174.900 -0.368 0.000 1.012 162 G CA 0.165 45.092 45.100 -0.288 0.000 0.749 162 G HN 0.679 nan 8.290 nan 0.000 0.512 163 V N 0.697 120.467 119.914 -0.239 0.000 2.432 163 V HA 0.435 4.555 4.120 0.000 0.000 0.275 163 V C 0.355 176.452 176.094 0.006 0.000 1.043 163 V CA -0.402 61.770 62.300 -0.213 0.000 0.925 163 V CB 1.272 33.005 31.823 -0.150 0.000 0.985 163 V HN 0.420 nan 8.190 nan 0.000 0.466 164 H N 2.403 121.346 119.070 -0.212 0.000 2.887 164 H HA 0.289 4.845 4.556 0.000 0.000 0.300 164 H C -0.499 174.633 175.328 -0.327 0.000 1.038 164 H CA -0.633 55.222 56.048 -0.321 0.000 1.352 164 H CB 1.331 30.816 29.762 -0.461 0.000 1.473 164 H HN 0.573 nan 8.280 nan 0.000 0.503 165 T N 4.899 119.382 114.554 -0.118 0.000 2.794 165 T HA 0.123 4.473 4.350 0.000 0.000 0.304 165 T C 0.338 174.966 174.700 -0.121 0.000 0.973 165 T CA -0.433 61.653 62.100 -0.023 0.000 0.972 165 T CB -0.374 68.526 68.868 0.053 0.000 0.952 165 T HN 0.229 nan 8.240 nan 0.000 0.509 166 F N 3.576 123.561 119.950 0.058 0.000 2.539 166 F HA 0.242 4.769 4.527 0.000 0.000 0.340 166 F C -1.439 174.376 175.800 0.024 0.000 1.185 166 F CA -1.723 56.294 58.000 0.028 0.000 1.333 166 F CB -0.204 38.823 39.000 0.046 0.000 1.152 166 F HN 0.333 nan 8.300 nan 0.000 0.602 167 P HA 0.187 nan 4.420 nan 0.000 0.272 167 P C -0.863 176.515 177.300 0.130 0.000 1.230 167 P CA -0.177 62.991 63.100 0.113 0.000 0.788 167 P CB 0.619 32.369 31.700 0.083 0.000 0.949 168 A N 1.693 124.559 122.820 0.077 0.000 2.251 168 A HA 0.584 4.904 4.320 0.000 0.000 0.278 168 A C -0.283 177.354 177.584 0.088 0.000 1.206 168 A CA -0.040 52.056 52.037 0.097 0.000 0.822 168 A CB 0.034 19.057 19.000 0.038 0.000 1.187 168 A HN 0.447 nan 8.150 nan 0.000 0.504 169 V N -2.488 117.506 119.914 0.134 0.000 2.891 169 V HA 0.576 4.696 4.120 0.000 0.000 0.304 169 V C -0.884 175.350 176.094 0.234 0.000 1.171 169 V CA -1.024 61.362 62.300 0.143 0.000 0.943 169 V CB 1.207 33.087 31.823 0.095 0.000 1.037 169 V HN 0.922 nan 8.190 nan 0.000 0.427 170 L N 4.293 125.663 121.223 0.244 0.000 2.319 170 L HA 0.506 4.847 4.340 0.000 0.000 0.280 170 L C 0.370 177.276 176.870 0.059 0.000 1.099 170 L CA 0.459 55.410 54.840 0.186 0.000 0.828 170 L CB 0.663 42.832 42.059 0.184 0.000 1.150 170 L HN 0.933 nan 8.230 nan 0.000 0.442 171 Q N 2.408 122.203 119.800 -0.009 0.000 2.199 171 Q HA 0.277 4.617 4.340 0.000 0.000 0.232 171 Q C 1.261 177.248 176.000 -0.021 0.000 0.969 171 Q CA 0.063 55.861 55.803 -0.009 0.000 0.925 171 Q CB 0.803 29.530 28.738 -0.017 0.000 1.198 171 Q HN 0.808 nan 8.270 nan 0.000 0.494 172 S N 0.220 115.913 115.700 -0.012 0.000 2.374 172 S HA -0.259 4.211 4.470 0.000 0.000 0.227 172 S C 2.058 176.640 174.600 -0.029 0.000 1.037 172 S CA 1.792 59.984 58.200 -0.014 0.000 1.024 172 S CB -0.645 62.549 63.200 -0.009 0.000 0.861 172 S HN 0.746 nan 8.310 nan 0.000 0.456 173 S N 1.883 117.561 115.700 -0.038 0.000 2.353 173 S HA 0.164 4.634 4.470 0.000 0.000 0.222 173 S C 1.937 176.486 174.600 -0.085 0.000 1.035 173 S CA 1.513 59.679 58.200 -0.057 0.000 1.025 173 S CB -1.230 61.937 63.200 -0.056 0.000 0.902 173 S HN 1.560 nan 8.310 nan 0.000 0.440 174 G N 0.188 108.926 108.800 -0.104 0.000 2.260 174 G HA2 -0.084 3.876 3.960 0.000 0.000 0.179 174 G HA3 -0.084 3.876 3.960 0.000 0.000 0.179 174 G C -0.099 174.669 174.900 -0.221 0.000 1.002 174 G CA -0.082 44.936 45.100 -0.136 0.000 0.677 174 G HN 0.524 nan 8.290 nan 0.000 0.486 175 L N 0.913 122.011 121.223 -0.207 0.000 2.379 175 L HA 0.684 5.024 4.340 0.000 0.000 0.269 175 L C 0.928 177.600 176.870 -0.330 0.000 1.084 175 L CA -1.377 53.322 54.840 -0.234 0.000 0.802 175 L CB 0.522 42.506 42.059 -0.124 0.000 1.175 175 L HN 0.079 nan 8.230 nan 0.000 0.448 176 Y N 0.214 120.339 120.300 -0.291 0.000 2.356 176 Y HA 0.557 5.107 4.550 0.000 0.000 0.341 176 Y C 0.652 176.291 175.900 -0.436 0.000 1.343 176 Y CA -0.717 57.115 58.100 -0.447 0.000 1.570 176 Y CB 1.058 39.097 38.460 -0.702 0.000 1.558 176 Y HN 0.532 nan 8.280 nan 0.000 0.557 177 S N 0.000 115.720 115.700 0.033 0.000 2.744 177 S HA 0.527 4.997 4.470 0.000 0.000 0.310 177 S C -2.004 172.751 174.600 0.259 0.000 0.896 177 S CA -0.788 57.560 58.200 0.247 0.000 0.807 177 S CB -0.339 62.956 63.200 0.158 0.000 1.007 177 S HN 0.677 nan 8.310 nan 0.000 0.483 178 L N 1.453 122.856 121.223 0.301 0.000 2.332 178 L HA 1.104 5.444 4.340 0.000 0.000 0.242 178 L C -0.458 176.541 176.870 0.215 0.000 1.127 178 L CA -0.701 54.277 54.840 0.230 0.000 0.948 178 L CB 0.879 43.074 42.059 0.227 0.000 1.553 178 L HN 0.907 nan 8.230 nan 0.000 0.419 179 S N -1.489 114.358 115.700 0.244 0.000 2.548 179 S HA 0.711 5.181 4.470 0.000 0.000 0.278 179 S C -0.971 173.839 174.600 0.349 0.000 1.150 179 S CA -0.181 58.169 58.200 0.249 0.000 0.907 179 S CB 1.046 64.371 63.200 0.210 0.000 1.108 179 S HN 1.142 nan 8.310 nan 0.000 0.459 180 S N 1.050 116.946 115.700 0.328 0.000 2.638 180 S HA 0.925 5.395 4.470 0.000 0.000 0.298 180 S C -0.222 174.621 174.600 0.405 0.000 1.111 180 S CA -0.040 58.387 58.200 0.377 0.000 1.027 180 S CB 0.941 64.411 63.200 0.449 0.000 1.064 180 S HN 2.002 nan 8.310 nan 0.000 0.525 181 V N 0.818 120.879 119.914 0.244 0.000 3.206 181 V HA 0.982 5.102 4.120 0.000 0.000 0.305 181 V C -0.784 175.143 176.094 -0.279 0.000 1.257 181 V CA -0.604 61.728 62.300 0.054 0.000 1.057 181 V CB 1.191 33.096 31.823 0.137 0.000 1.075 181 V HN 1.108 nan 8.190 nan 0.000 0.443 182 V N 0.947 120.582 119.914 -0.465 0.000 3.012 182 V HA 0.898 5.018 4.120 0.000 0.000 0.307 182 V C -0.482 175.345 176.094 -0.444 0.000 1.166 182 V CA 0.457 62.396 62.300 -0.602 0.000 0.974 182 V CB 2.537 33.733 31.823 -1.046 0.000 1.040 182 V HN 1.562 nan 8.190 nan 0.000 0.428 183 T N 3.565 117.891 114.554 -0.379 0.000 2.893 183 T HA 0.699 5.049 4.350 0.000 0.000 0.324 183 T C -0.223 174.328 174.700 -0.248 0.000 1.082 183 T CA -0.110 61.824 62.100 -0.278 0.000 0.983 183 T CB 0.650 69.387 68.868 -0.218 0.000 1.005 183 T HN 1.517 nan 8.240 nan 0.000 0.475 184 V N 0.049 119.816 119.914 -0.246 0.000 3.284 184 V HA 0.891 5.011 4.120 0.000 0.000 0.309 184 V C -3.124 172.923 176.094 -0.079 0.000 1.190 184 V CA -3.371 58.834 62.300 -0.159 0.000 1.038 184 V CB 1.402 33.106 31.823 -0.198 0.000 1.198 184 V HN 0.456 nan 8.190 nan 0.000 0.465 185 P HA 0.400 nan 4.420 nan 0.000 0.287 185 P C 0.633 177.944 177.300 0.017 0.000 1.294 185 P CA -0.022 63.077 63.100 -0.002 0.000 0.776 185 P CB 1.386 33.092 31.700 0.011 0.000 0.889 186 S N 2.663 118.365 115.700 0.004 0.000 2.412 186 S HA -0.321 4.150 4.470 0.000 0.000 0.246 186 S C 2.026 176.646 174.600 0.034 0.000 1.073 186 S CA 2.550 60.759 58.200 0.015 0.000 1.186 186 S CB -1.600 61.605 63.200 0.008 0.000 1.084 186 S HN 0.724 nan 8.310 nan 0.000 0.434 187 S N 2.856 118.572 115.700 0.026 0.000 2.412 187 S HA -0.316 4.154 4.470 0.000 0.000 0.246 187 S C 2.004 176.629 174.600 0.042 0.000 1.073 187 S CA 2.449 60.666 58.200 0.028 0.000 1.186 187 S CB -1.535 61.677 63.200 0.020 0.000 1.084 187 S HN 0.863 nan 8.310 nan 0.000 0.434 188 S N 2.488 118.222 115.700 0.057 0.000 2.465 188 S HA 0.002 4.472 4.470 0.000 0.000 0.241 188 S C 1.824 176.487 174.600 0.105 0.000 1.000 188 S CA 1.065 59.310 58.200 0.074 0.000 0.964 188 S CB -1.042 62.225 63.200 0.111 0.000 0.763 188 S HN 0.556 nan 8.310 nan 0.000 0.512 189 L N 0.835 122.135 121.223 0.128 0.000 2.103 189 L HA -0.154 4.186 4.340 0.000 0.000 0.215 189 L C 2.769 179.694 176.870 0.091 0.000 1.080 189 L CA 1.776 56.709 54.840 0.155 0.000 0.764 189 L CB -1.227 40.895 42.059 0.106 0.000 0.890 189 L HN 0.631 nan 8.230 nan 0.000 0.435 190 G N -1.888 106.941 108.800 0.049 0.000 2.744 190 G HA2 -0.131 3.829 3.960 0.000 0.000 0.211 190 G HA3 -0.131 3.829 3.960 0.000 0.000 0.211 190 G C 1.575 176.472 174.900 -0.004 0.000 1.146 190 G CA 0.802 45.916 45.100 0.023 0.000 0.787 190 G HN 0.449 nan 8.290 nan 0.000 0.534 191 T N -2.384 112.162 114.554 -0.013 0.000 3.044 191 T HA 0.186 4.536 4.350 0.000 0.000 0.255 191 T C 0.971 175.618 174.700 -0.088 0.000 1.073 191 T CA 0.466 62.544 62.100 -0.036 0.000 1.125 191 T CB 0.198 69.054 68.868 -0.020 0.000 0.908 191 T HN 0.261 nan 8.240 nan 0.000 0.480 192 Q N 1.140 120.841 119.800 -0.164 0.000 2.306 192 Q HA 0.526 4.866 4.340 0.000 0.000 0.265 192 Q C -1.240 174.453 176.000 -0.512 0.000 1.022 192 Q CA -0.388 55.208 55.803 -0.344 0.000 0.853 192 Q CB 1.956 30.420 28.738 -0.457 0.000 1.327 192 Q HN 0.093 nan 8.270 nan 0.000 0.449 193 T N 4.105 118.410 114.554 -0.416 0.000 2.743 193 T HA 0.371 4.721 4.350 0.000 0.000 0.293 193 T C -1.283 173.225 174.700 -0.319 0.000 0.945 193 T CA 0.064 61.999 62.100 -0.275 0.000 1.030 193 T CB -0.021 68.782 68.868 -0.108 0.000 0.912 193 T HN 0.370 nan 8.240 nan 0.000 0.483 194 Y N 3.765 124.138 120.300 0.122 0.000 2.334 194 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 194 Y C 0.258 176.299 175.900 0.235 0.000 0.960 194 Y CA -1.274 56.957 58.100 0.220 0.000 1.164 194 Y CB 0.702 39.303 38.460 0.236 0.000 1.155 194 Y HN 0.452 nan 8.280 nan 0.000 0.478 195 I N 3.569 124.362 120.570 0.371 0.000 2.619 195 I HA 0.386 4.556 4.170 0.000 0.000 0.292 195 I C -0.848 175.149 176.117 -0.200 0.000 1.100 195 I CA -0.972 60.380 61.300 0.087 0.000 1.043 195 I CB 1.891 39.909 38.000 0.029 0.000 1.239 195 I HN 0.640 nan 8.210 nan 0.000 0.420 196 c N 3.802 122.035 118.600 -0.611 0.000 2.355 196 c HA 0.630 5.200 4.570 0.000 0.000 0.332 196 c C -0.522 173.250 174.090 -0.529 0.000 1.255 196 c CA -0.629 55.059 56.329 -1.069 0.000 1.792 196 c CB 0.316 41.784 42.510 -1.737 0.000 2.300 196 c HN 0.785 nan 8.230 nan 0.000 0.515 197 N N 3.018 121.460 118.700 -0.429 0.000 2.457 197 N HA 0.494 5.234 4.740 0.000 0.000 0.250 197 N C -0.878 174.501 175.510 -0.217 0.000 0.982 197 N CA -0.415 52.490 53.050 -0.242 0.000 0.941 197 N CB 1.615 40.009 38.487 -0.155 0.000 1.120 197 N HN 0.621 nan 8.380 nan 0.000 0.505 198 V N 2.158 121.962 119.914 -0.184 0.000 2.311 198 V HA 0.299 4.419 4.120 0.000 0.000 0.275 198 V C 0.055 176.085 176.094 -0.107 0.000 1.022 198 V CA -0.881 61.325 62.300 -0.157 0.000 0.830 198 V CB 0.283 32.009 31.823 -0.161 0.000 1.012 198 V HN 0.715 nan 8.190 nan 0.000 0.452 199 N N 3.137 121.783 118.700 -0.089 0.000 2.424 199 N HA 0.336 5.076 4.740 0.000 0.000 0.271 199 N C -0.670 174.835 175.510 -0.008 0.000 0.985 199 N CA -0.595 52.430 53.050 -0.043 0.000 0.921 199 N CB 0.868 39.334 38.487 -0.036 0.000 1.149 199 N HN 0.888 nan 8.380 nan 0.000 0.492 200 H N 3.704 122.712 119.070 -0.103 0.000 2.632 200 H HA 0.118 4.674 4.556 0.000 0.000 0.258 200 H C 0.976 176.281 175.328 -0.040 0.000 1.278 200 H CA -0.597 55.390 56.048 -0.102 0.000 1.352 200 H CB 0.800 30.493 29.762 -0.115 0.000 1.418 200 H HN 0.694 nan 8.280 nan 0.000 0.513 201 K N 4.055 124.558 120.400 0.171 0.000 1.988 201 K HA -0.212 4.108 4.320 0.000 0.000 0.231 201 K C -0.964 175.630 176.600 -0.010 0.000 1.044 201 K CA 2.654 58.982 56.287 0.069 0.000 1.013 201 K CB -0.743 31.801 32.500 0.074 0.000 0.736 201 K HN 0.474 nan 8.250 nan 0.000 0.446 202 P HA -0.265 nan 4.420 nan 0.000 0.227 202 P C 0.479 177.690 177.300 -0.149 0.000 1.141 202 P CA 2.453 65.510 63.100 -0.073 0.000 0.964 202 P CB -0.116 31.571 31.700 -0.021 0.000 0.784 203 S N -1.912 113.596 115.700 -0.319 0.000 2.489 203 S HA 0.185 4.655 4.470 0.000 0.000 0.237 203 S C 0.409 174.934 174.600 -0.126 0.000 1.220 203 S CA -0.640 57.443 58.200 -0.195 0.000 1.231 203 S CB -1.402 61.672 63.200 -0.210 0.000 0.900 203 S HN 0.097 nan 8.310 nan 0.000 0.492 204 N N 0.970 119.619 118.700 -0.085 0.000 2.608 204 N HA -0.153 4.587 4.740 0.000 0.000 0.246 204 N C -0.356 175.128 175.510 -0.045 0.000 1.162 204 N CA 1.466 54.487 53.050 -0.049 0.000 0.736 204 N CB -1.559 36.908 38.487 -0.034 0.000 1.078 204 N HN 0.586 nan 8.380 nan 0.000 0.554 205 T N 1.038 115.558 114.554 -0.058 0.000 2.913 205 T HA 0.389 4.739 4.350 0.000 0.000 0.297 205 T C 0.628 175.316 174.700 -0.019 0.000 1.029 205 T CA 0.099 62.179 62.100 -0.033 0.000 1.104 205 T CB 1.415 70.273 68.868 -0.016 0.000 0.964 205 T HN 0.065 nan 8.240 nan 0.000 0.532 206 K N 1.724 122.107 120.400 -0.028 0.000 2.587 206 K HA 0.574 4.894 4.320 0.000 0.000 0.256 206 K C -1.760 174.810 176.600 -0.050 0.000 0.974 206 K CA -0.592 55.673 56.287 -0.037 0.000 0.855 206 K CB 2.174 34.654 32.500 -0.034 0.000 1.292 206 K HN 0.303 nan 8.250 nan 0.000 0.444 207 V N 1.611 121.484 119.914 -0.069 0.000 3.049 207 V HA 0.462 4.582 4.120 0.000 0.000 0.309 207 V C -1.515 174.517 176.094 -0.104 0.000 1.148 207 V CA -0.840 61.411 62.300 -0.082 0.000 0.990 207 V CB 2.560 34.327 31.823 -0.093 0.000 1.039 207 V HN 0.699 nan 8.190 nan 0.000 0.430 208 D N 2.091 122.433 120.400 -0.097 0.000 2.788 208 D HA 0.530 5.170 4.640 0.000 0.000 0.247 208 D C -0.937 175.307 176.300 -0.094 0.000 1.236 208 D CA -0.539 53.393 54.000 -0.112 0.000 0.898 208 D CB 2.267 43.015 40.800 -0.086 0.000 1.401 208 D HN 0.301 nan 8.370 nan 0.000 0.549 209 K N 1.313 121.645 120.400 -0.113 0.000 2.323 209 K HA 0.333 4.653 4.320 0.000 0.000 0.259 209 K C -0.480 176.099 176.600 -0.035 0.000 0.947 209 K CA -0.688 55.559 56.287 -0.067 0.000 0.819 209 K CB 1.447 33.905 32.500 -0.069 0.000 1.109 209 K HN 0.112 nan 8.250 nan 0.000 0.429 210 K N 2.682 123.088 120.400 0.010 0.000 2.298 210 K HA 0.308 4.628 4.320 0.000 0.000 0.280 210 K C -0.967 175.691 176.600 0.096 0.000 1.032 210 K CA -0.532 55.786 56.287 0.052 0.000 0.958 210 K CB 0.701 33.228 32.500 0.046 0.000 0.978 210 K HN 0.317 nan 8.250 nan 0.000 0.472 211 V N 3.670 123.682 119.914 0.163 0.000 2.417 211 V HA 0.383 4.503 4.120 0.000 0.000 0.291 211 V C -0.607 175.607 176.094 0.200 0.000 1.024 211 V CA -0.719 61.701 62.300 0.200 0.000 0.861 211 V CB 1.390 33.393 31.823 0.299 0.000 0.985 211 V HN 0.856 nan 8.190 nan 0.000 0.436 212 E N 4.240 124.530 120.200 0.149 0.000 2.416 212 E HA 0.643 4.994 4.350 0.000 0.000 0.273 212 E C -2.698 173.966 176.600 0.106 0.000 0.935 212 E CA -1.591 54.886 56.400 0.129 0.000 0.784 212 E CB 2.709 32.464 29.700 0.092 0.000 1.301 212 E HN 0.474 nan 8.360 nan 0.000 0.454 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.142 63.100 0.070 0.000 0.800 213 P CB 0.000 31.738 31.700 0.063 0.000 0.726