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 2pt7_1_B DATA FIRST_RESID 21 DATA SEQUENCE KEAALNPLRH ATEELFGDFL KMENITEICY NGNKVVWVLK NNGEWQPFDV DATA SEQUENCE RDRKAFSLSR LMHFARCCAS FKKKTIDNYE NPILSSNLAN GERVQIVLSP DATA SEQUENCE VTVNDETISI SIRIPSKTTY PHSFFEEQGF YNLLDNKEQA ISAIKDGIAI DATA SEQUENCE GKNVIVCGGT GSGKTTYIKS IMEFIPKEER IISIEDTEEI VFKHHKNYTQ DATA SEQUENCE LFFGGNITSA DCLKSCLRMR PDRIILGELR SSEAYDFYNV LCSGHKGTLT DATA SEQUENCE TLHAGSSEEA FIRLANMSSS NSAARNIKFE SLIEGFKDLI DMIVHINHHK DATA SEQUENCE QCDEFYIK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.629 176.600 0.049 0.000 0.988 21 K CA 0.000 56.317 56.287 0.049 0.000 0.838 21 K CB 0.000 32.528 32.500 0.046 0.000 1.064 22 E N 1.273 121.489 120.200 0.027 0.000 2.478 22 E HA 0.152 4.502 4.350 -0.001 0.000 0.194 22 E C 1.496 178.105 176.600 0.015 0.000 1.045 22 E CA 0.568 56.975 56.400 0.012 0.000 0.868 22 E CB 0.473 30.176 29.700 0.004 0.000 0.885 22 E HN 0.269 nan 8.360 nan 0.000 0.505 23 A N 1.273 124.108 122.820 0.025 0.000 1.968 23 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 23 A C 2.275 179.879 177.584 0.033 0.000 1.169 23 A CA 1.338 53.392 52.037 0.029 0.000 0.638 23 A CB -0.083 18.934 19.000 0.028 0.000 0.812 23 A HN 0.233 nan 8.150 nan 0.000 0.446 24 A N -1.395 121.448 122.820 0.039 0.000 2.081 24 A HA 0.323 4.642 4.320 -0.001 0.000 0.214 24 A C 1.903 179.497 177.584 0.015 0.000 1.158 24 A CA 0.912 52.979 52.037 0.049 0.000 0.724 24 A CB -0.264 18.790 19.000 0.091 0.000 0.826 24 A HN 0.383 nan 8.150 nan 0.000 0.463 25 L N 0.103 121.318 121.223 -0.013 0.000 2.068 25 L HA 0.002 4.342 4.340 -0.001 0.000 0.204 25 L C 1.984 178.768 176.870 -0.143 0.000 1.076 25 L CA 1.447 56.217 54.840 -0.117 0.000 0.753 25 L CB -0.684 41.320 42.059 -0.092 0.000 0.910 25 L HN 0.298 nan 8.230 nan 0.000 0.439 26 N N -0.139 118.515 118.700 -0.077 0.000 2.069 26 N HA -0.145 4.594 4.740 -0.001 0.000 0.191 26 N C -0.734 174.779 175.510 0.006 0.000 1.031 26 N CA 1.931 54.937 53.050 -0.073 0.000 0.852 26 N CB -1.373 37.145 38.487 0.051 0.000 1.018 26 N HN 0.263 nan 8.380 nan 0.000 0.423 27 P HA -0.112 nan 4.420 nan 0.000 0.215 27 P C 1.779 179.111 177.300 0.052 0.000 1.153 27 P CA 0.736 63.910 63.100 0.123 0.000 0.853 27 P CB -0.033 31.719 31.700 0.086 0.000 0.788 28 L N -0.474 120.709 121.223 -0.066 0.000 2.056 28 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 28 L C 2.335 179.164 176.870 -0.068 0.000 1.078 28 L CA 1.799 56.573 54.840 -0.110 0.000 0.749 28 L CB -0.815 41.099 42.059 -0.242 0.000 0.901 28 L HN -0.235 nan 8.230 nan 0.000 0.433 29 R N -1.513 118.889 120.500 -0.164 0.000 2.081 29 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 29 R C 2.207 178.425 176.300 -0.136 0.000 1.131 29 R CA 1.856 57.837 56.100 -0.198 0.000 0.960 29 R CB -0.586 29.511 30.300 -0.339 0.000 0.856 29 R HN 0.560 nan 8.270 nan 0.000 0.436 30 H N -0.481 118.594 119.070 0.009 0.000 2.363 30 H HA 0.041 4.597 4.556 -0.001 0.000 0.301 30 H C 2.071 177.416 175.328 0.027 0.000 1.074 30 H CA 1.034 57.089 56.048 0.012 0.000 1.354 30 H CB 0.045 29.816 29.762 0.014 0.000 1.397 30 H HN 0.282 nan 8.280 nan 0.000 0.516 31 A N 0.281 123.216 122.820 0.193 0.000 1.933 31 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 31 A C 2.276 179.939 177.584 0.131 0.000 1.175 31 A CA 1.953 54.103 52.037 0.188 0.000 0.628 31 A CB -0.801 18.371 19.000 0.288 0.000 0.814 31 A HN 0.381 nan 8.150 nan 0.000 0.444 32 T N -0.446 114.231 114.554 0.206 0.000 2.737 32 T HA -0.118 4.232 4.350 -0.001 0.000 0.265 32 T C 1.908 176.635 174.700 0.044 0.000 1.038 32 T CA 1.621 63.838 62.100 0.195 0.000 1.144 32 T CB -0.234 68.790 68.868 0.260 0.000 0.866 32 T HN 0.624 nan 8.240 nan 0.000 0.434 33 E N 1.577 121.796 120.200 0.033 0.000 2.058 33 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 33 E C 2.183 178.750 176.600 -0.056 0.000 0.997 33 E CA 1.468 57.871 56.400 0.004 0.000 0.801 33 E CB -0.295 29.419 29.700 0.023 0.000 0.746 33 E HN 0.550 nan 8.360 nan 0.000 0.450 34 E N -0.715 119.438 120.200 -0.078 0.000 2.097 34 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 34 E C 1.662 178.084 176.600 -0.297 0.000 1.000 34 E CA 1.235 57.546 56.400 -0.148 0.000 0.804 34 E CB -0.005 29.616 29.700 -0.132 0.000 0.740 34 E HN 0.252 nan 8.360 nan 0.000 0.454 35 L N -1.011 119.910 121.223 -0.503 0.000 2.185 35 L HA 0.050 4.389 4.340 -0.001 0.000 0.198 35 L C 1.658 178.150 176.870 -0.631 0.000 1.079 35 L CA 1.509 55.740 54.840 -1.016 0.000 0.780 35 L CB -0.483 40.521 42.059 -1.757 0.000 0.955 35 L HN 0.142 nan 8.230 nan 0.000 0.462 36 F N -1.587 118.356 119.950 -0.011 0.000 2.688 36 F HA 0.293 4.820 4.527 -0.001 0.000 0.310 36 F C 1.993 177.873 175.800 0.133 0.000 1.098 36 F CA 0.182 58.322 58.000 0.233 0.000 1.228 36 F CB -0.310 38.753 39.000 0.104 0.000 1.042 36 F HN 0.029 nan 8.300 nan 0.000 0.557 37 G N 0.507 109.366 108.800 0.098 0.000 2.469 37 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 37 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 37 G C 1.344 176.189 174.900 -0.090 0.000 1.150 37 G CA 1.310 46.413 45.100 0.006 0.000 0.763 37 G HN 0.185 nan 8.290 nan 0.000 0.561 38 D N 0.142 120.374 120.400 -0.281 0.000 2.219 38 D HA -0.021 4.619 4.640 -0.001 0.000 0.205 38 D C 2.067 178.054 176.300 -0.522 0.000 0.970 38 D CA 0.588 54.293 54.000 -0.490 0.000 0.851 38 D CB -0.221 40.123 40.800 -0.761 0.000 0.943 38 D HN 0.482 nan 8.370 nan 0.000 0.488 39 F N -0.120 119.806 119.950 -0.041 0.000 2.446 39 F HA 0.162 4.689 4.527 -0.001 0.000 0.292 39 F C 2.216 178.011 175.800 -0.010 0.000 1.096 39 F CA 0.059 58.023 58.000 -0.060 0.000 1.438 39 F CB -0.216 38.793 39.000 0.015 0.000 1.107 39 F HN -0.155 nan 8.300 nan 0.000 0.546 40 L N 0.140 121.469 121.223 0.176 0.000 2.376 40 L HA -0.088 4.251 4.340 -0.001 0.000 0.219 40 L C 1.893 178.791 176.870 0.045 0.000 1.133 40 L CA 1.123 56.028 54.840 0.108 0.000 0.816 40 L CB -0.415 41.711 42.059 0.111 0.000 0.933 40 L HN 0.069 nan 8.230 nan 0.000 0.449 41 K N -0.470 119.934 120.400 0.006 0.000 2.418 41 K HA 0.091 4.411 4.320 -0.001 0.000 0.195 41 K C 0.614 177.206 176.600 -0.013 0.000 1.035 41 K CA 0.111 56.388 56.287 -0.017 0.000 1.003 41 K CB 0.125 32.597 32.500 -0.047 0.000 0.793 41 K HN 0.228 nan 8.250 nan 0.000 0.494 42 M N 1.610 121.209 119.600 -0.002 0.000 2.249 42 M HA -0.006 4.473 4.480 -0.001 0.000 0.340 42 M C -0.075 176.241 176.300 0.027 0.000 1.166 42 M CA 0.794 56.102 55.300 0.013 0.000 1.115 42 M CB 0.521 33.144 32.600 0.038 0.000 1.606 42 M HN -0.000 nan 8.290 nan 0.000 0.448 43 E N 1.423 121.639 120.200 0.027 0.000 2.248 43 E HA 0.243 4.593 4.350 -0.001 0.000 0.272 43 E C -0.476 176.144 176.600 0.033 0.000 1.008 43 E CA -0.601 55.814 56.400 0.025 0.000 0.856 43 E CB 0.710 30.421 29.700 0.018 0.000 1.120 43 E HN 0.602 nan 8.360 nan 0.000 0.397 44 N N 0.609 119.327 118.700 0.029 0.000 2.738 44 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 44 N C -1.165 174.360 175.510 0.026 0.000 1.047 44 N CA 0.814 53.882 53.050 0.031 0.000 0.707 44 N CB -1.648 36.859 38.487 0.034 0.000 0.937 44 N HN 0.430 nan 8.380 nan 0.000 0.545 45 I N -5.878 114.707 120.570 0.025 0.000 2.740 45 I HA 0.704 4.873 4.170 -0.001 0.000 0.303 45 I C 0.962 177.080 176.117 0.001 0.000 1.044 45 I CA -0.796 60.512 61.300 0.014 0.000 1.064 45 I CB 2.366 40.392 38.000 0.043 0.000 1.249 45 I HN -0.042 nan 8.210 nan 0.000 0.433 46 T N 0.809 115.343 114.554 -0.034 0.000 2.954 46 T HA 0.292 4.642 4.350 -0.001 0.000 0.252 46 T C -0.093 174.594 174.700 -0.022 0.000 0.983 46 T CA 0.377 62.460 62.100 -0.028 0.000 0.941 46 T CB 0.042 68.883 68.868 -0.044 0.000 1.141 46 T HN 0.775 nan 8.240 nan 0.000 0.500 47 E N 0.245 120.418 120.200 -0.045 0.000 2.335 47 E HA 0.575 4.925 4.350 -0.001 0.000 0.280 47 E C -1.833 174.814 176.600 0.078 0.000 0.918 47 E CA -0.528 55.881 56.400 0.015 0.000 0.765 47 E CB 1.532 31.244 29.700 0.020 0.000 1.218 47 E HN 0.323 nan 8.360 nan 0.000 0.425 48 I N 3.287 123.913 120.570 0.092 0.000 2.418 48 I HA 0.498 4.668 4.170 -0.001 0.000 0.287 48 I C -0.853 175.321 176.117 0.094 0.000 1.008 48 I CA -0.807 60.544 61.300 0.086 0.000 1.104 48 I CB 1.549 39.521 38.000 -0.047 0.000 1.264 48 I HN 0.462 nan 8.210 nan 0.000 0.438 49 C N 5.157 124.596 119.300 0.232 0.000 2.507 49 C HA 0.548 5.008 4.460 -0.001 0.000 0.319 49 C C -0.753 174.409 174.990 0.287 0.000 1.208 49 C CA -0.771 58.378 59.018 0.217 0.000 1.619 49 C CB 1.547 29.405 27.740 0.197 0.000 2.230 49 C HN 0.646 nan 8.230 nan 0.000 0.492 50 Y N 1.822 122.204 120.300 0.136 0.000 2.361 50 Y HA 0.384 4.933 4.550 -0.001 0.000 0.337 50 Y C 0.460 176.452 175.900 0.153 0.000 0.965 50 Y CA -0.296 57.924 58.100 0.199 0.000 1.091 50 Y CB 1.097 39.751 38.460 0.323 0.000 1.182 50 Y HN 0.795 nan 8.280 nan 0.000 0.450 51 N N 3.211 121.694 118.700 -0.361 0.000 2.214 51 N HA 0.245 4.984 4.740 -0.001 0.000 0.214 51 N C 0.582 175.915 175.510 -0.295 0.000 1.132 51 N CA 0.339 53.246 53.050 -0.238 0.000 0.856 51 N CB 0.905 39.287 38.487 -0.176 0.000 1.020 51 N HN 0.973 nan 8.380 nan 0.000 0.509 52 G N 2.414 110.852 108.800 -0.603 0.000 2.171 52 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.238 52 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.238 52 G C -0.112 174.698 174.900 -0.150 0.000 1.039 52 G CA 0.248 45.242 45.100 -0.176 0.000 0.759 52 G HN 0.569 nan 8.290 nan 0.000 0.501 53 N N -0.996 117.513 118.700 -0.319 0.000 2.527 53 N HA 0.205 4.945 4.740 -0.001 0.000 0.279 53 N C 0.691 176.146 175.510 -0.091 0.000 1.571 53 N CA -0.173 52.808 53.050 -0.116 0.000 0.858 53 N CB 0.203 38.642 38.487 -0.080 0.000 1.422 53 N HN 0.171 nan 8.380 nan 0.000 0.491 54 K N -0.565 119.822 120.400 -0.022 0.000 3.230 54 K HA -0.090 4.229 4.320 -0.001 0.000 0.285 54 K C -0.949 175.603 176.600 -0.080 0.000 1.196 54 K CA 0.562 56.871 56.287 0.036 0.000 0.838 54 K CB -2.432 30.078 32.500 0.018 0.000 1.262 54 K HN 0.364 nan 8.250 nan 0.000 0.492 55 V N 0.815 120.643 119.914 -0.144 0.000 2.525 55 V HA 0.325 4.445 4.120 -0.001 0.000 0.299 55 V C 0.216 176.211 176.094 -0.166 0.000 1.034 55 V CA -1.026 61.138 62.300 -0.227 0.000 0.863 55 V CB 2.378 34.020 31.823 -0.302 0.000 0.999 55 V HN -0.022 nan 8.190 nan 0.000 0.423 56 V N 4.137 123.937 119.914 -0.191 0.000 2.364 56 V HA 0.351 4.470 4.120 -0.001 0.000 0.272 56 V C -0.691 175.325 176.094 -0.131 0.000 1.036 56 V CA -0.420 61.792 62.300 -0.146 0.000 0.880 56 V CB 0.950 32.385 31.823 -0.646 0.000 0.991 56 V HN 0.874 nan 8.190 nan 0.000 0.460 57 W N 3.868 125.209 121.300 0.069 0.000 2.361 57 W HA 0.604 5.264 4.660 -0.000 0.000 0.309 57 W C -0.329 176.407 176.519 0.361 0.000 1.122 57 W CA -0.515 56.963 57.345 0.222 0.000 1.208 57 W CB 1.484 31.011 29.460 0.112 0.000 1.246 57 W HN 0.274 nan 8.180 nan 0.000 0.490 58 V N 5.794 126.077 119.914 0.615 0.000 2.384 58 V HA 0.283 4.403 4.120 -0.001 0.000 0.287 58 V C -0.506 175.727 176.094 0.232 0.000 1.020 58 V CA -1.086 61.456 62.300 0.405 0.000 0.850 58 V CB 1.231 33.294 31.823 0.401 0.000 0.987 58 V HN 0.299 nan 8.190 nan 0.000 0.436 59 L N 6.636 127.729 121.223 -0.217 0.000 2.260 59 L HA 0.474 4.814 4.340 -0.001 0.000 0.289 59 L C 0.206 176.892 176.870 -0.307 0.000 1.057 59 L CA 0.287 54.685 54.840 -0.736 0.000 0.811 59 L CB 0.527 41.693 42.059 -1.488 0.000 1.184 59 L HN 0.552 nan 8.230 nan 0.000 0.429 60 K N 3.292 123.569 120.400 -0.205 0.000 2.090 60 K HA 0.241 4.560 4.320 -0.001 0.000 0.250 60 K C 0.800 177.344 176.600 -0.094 0.000 1.004 60 K CA -0.633 55.606 56.287 -0.081 0.000 0.919 60 K CB 0.643 33.136 32.500 -0.012 0.000 1.045 60 K HN 0.527 nan 8.250 nan 0.000 0.471 61 N N 1.606 120.286 118.700 -0.035 0.000 2.205 61 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 61 N C 0.998 176.502 175.510 -0.010 0.000 1.015 61 N CA 1.245 54.286 53.050 -0.015 0.000 0.862 61 N CB -0.393 38.104 38.487 0.017 0.000 0.986 61 N HN 0.556 nan 8.380 nan 0.000 0.429 62 N N -0.195 118.501 118.700 -0.007 0.000 2.521 62 N HA 0.037 4.777 4.740 -0.001 0.000 0.188 62 N C 0.941 176.446 175.510 -0.008 0.000 1.146 62 N CA 0.895 53.947 53.050 0.004 0.000 0.893 62 N CB -0.370 38.124 38.487 0.013 0.000 0.975 62 N HN 0.182 nan 8.380 nan 0.000 0.451 63 G N -0.917 107.849 108.800 -0.056 0.000 2.143 63 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.249 63 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.249 63 G C -0.448 174.388 174.900 -0.107 0.000 0.981 63 G CA 0.189 45.234 45.100 -0.092 0.000 0.665 63 G HN 0.601 nan 8.290 nan 0.000 0.528 64 E N -0.301 119.849 120.200 -0.084 0.000 2.174 64 E HA 0.421 4.770 4.350 -0.001 0.000 0.282 64 E C -0.381 176.202 176.600 -0.029 0.000 0.992 64 E CA -1.081 55.316 56.400 -0.006 0.000 0.803 64 E CB 0.553 30.281 29.700 0.046 0.000 1.090 64 E HN 0.282 nan 8.360 nan 0.000 0.396 65 W N 3.142 124.518 121.300 0.127 0.000 2.311 65 W HA 0.170 4.829 4.660 -0.001 0.000 0.310 65 W C 0.405 177.078 176.519 0.255 0.000 1.274 65 W CA -0.259 57.222 57.345 0.227 0.000 1.215 65 W CB 0.836 30.434 29.460 0.231 0.000 1.227 65 W HN 0.382 nan 8.180 nan 0.000 0.523 66 Q N 5.969 126.046 119.800 0.461 0.000 2.333 66 Q HA 0.358 4.697 4.340 -0.001 0.000 0.268 66 Q C -2.421 173.492 176.000 -0.146 0.000 1.007 66 Q CA -2.283 53.583 55.803 0.105 0.000 0.810 66 Q CB 2.150 30.900 28.738 0.020 0.000 1.264 66 Q HN 0.074 nan 8.270 nan 0.000 0.452 67 P HA 0.266 nan 4.420 nan 0.000 0.292 67 P C -1.294 175.495 177.300 -0.851 0.000 1.287 67 P CA -0.139 62.301 63.100 -1.101 0.000 0.800 67 P CB 0.477 31.290 31.700 -1.477 0.000 0.945 68 F N 1.068 120.781 119.950 -0.396 0.000 2.460 68 F HA 0.262 4.788 4.527 -0.001 0.000 0.341 68 F C 0.757 176.440 175.800 -0.196 0.000 1.130 68 F CA -0.622 57.284 58.000 -0.156 0.000 0.962 68 F CB 1.371 40.441 39.000 0.116 0.000 1.171 68 F HN 0.217 nan 8.300 nan 0.000 0.436 69 D N 2.233 122.626 120.400 -0.012 0.000 2.390 69 D HA 0.333 4.973 4.640 -0.001 0.000 0.249 69 D C 0.353 176.648 176.300 -0.009 0.000 1.144 69 D CA 0.009 53.977 54.000 -0.053 0.000 0.880 69 D CB 1.176 41.943 40.800 -0.056 0.000 1.182 69 D HN 0.356 nan 8.370 nan 0.000 0.451 70 V N 1.757 121.612 119.914 -0.098 0.000 3.078 70 V HA 0.328 4.448 4.120 -0.001 0.000 0.344 70 V C 1.599 177.640 176.094 -0.087 0.000 1.409 70 V CA -0.502 61.707 62.300 -0.152 0.000 1.146 70 V CB -0.003 31.472 31.823 -0.579 0.000 1.126 70 V HN 0.556 nan 8.190 nan 0.000 0.513 71 R N 2.280 122.760 120.500 -0.034 0.000 2.148 71 R HA -0.120 4.220 4.340 -0.001 0.000 0.227 71 R C 1.787 178.106 176.300 0.031 0.000 1.103 71 R CA 2.056 58.162 56.100 0.011 0.000 0.983 71 R CB -0.012 30.291 30.300 0.005 0.000 0.874 71 R HN 0.799 nan 8.270 nan 0.000 0.451 72 D N -0.275 120.140 120.400 0.025 0.000 2.349 72 D HA -0.084 4.556 4.640 -0.001 0.000 0.224 72 D C -0.166 176.163 176.300 0.047 0.000 1.029 72 D CA 0.255 54.273 54.000 0.031 0.000 0.879 72 D CB -0.026 40.787 40.800 0.022 0.000 0.906 72 D HN 0.124 nan 8.370 nan 0.000 0.528 73 R N 1.182 121.727 120.500 0.076 0.000 2.207 73 R HA 0.208 4.547 4.340 -0.001 0.000 0.334 73 R C 1.191 177.565 176.300 0.124 0.000 1.013 73 R CA -0.432 55.737 56.100 0.114 0.000 0.858 73 R CB 1.784 32.206 30.300 0.203 0.000 1.094 73 R HN -0.031 nan 8.270 nan 0.000 0.457 74 K N 2.800 123.240 120.400 0.066 0.000 2.152 74 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 74 K C 1.671 178.282 176.600 0.018 0.000 1.048 74 K CA 1.596 57.905 56.287 0.038 0.000 0.933 74 K CB 0.028 32.533 32.500 0.009 0.000 0.721 74 K HN 0.700 nan 8.250 nan 0.000 0.447 75 A N 0.708 123.529 122.820 0.002 0.000 1.978 75 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 75 A C 0.686 178.119 177.584 -0.252 0.000 1.170 75 A CA 0.978 52.935 52.037 -0.133 0.000 0.636 75 A CB -0.427 18.462 19.000 -0.185 0.000 0.810 75 A HN 0.259 nan 8.150 nan 0.000 0.448 76 F N 1.391 121.272 119.950 -0.115 0.000 2.515 76 F HA 0.353 4.880 4.527 -0.001 0.000 0.353 76 F C 0.939 176.710 175.800 -0.049 0.000 1.213 76 F CA 0.314 58.237 58.000 -0.129 0.000 1.194 76 F CB 0.426 39.358 39.000 -0.114 0.000 1.488 76 F HN 0.187 nan 8.300 nan 0.000 0.619 77 S N 2.135 117.853 115.700 0.031 0.000 2.671 77 S HA 0.468 4.938 4.470 -0.001 0.000 0.299 77 S C 0.690 175.322 174.600 0.053 0.000 1.116 77 S CA -0.937 57.298 58.200 0.058 0.000 0.912 77 S CB 1.499 64.716 63.200 0.028 0.000 1.130 77 S HN 0.525 nan 8.310 nan 0.000 0.501 78 L N 1.489 122.758 121.223 0.077 0.000 2.079 78 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 78 L C 2.803 179.715 176.870 0.070 0.000 1.081 78 L CA 2.147 57.039 54.840 0.086 0.000 0.752 78 L CB -0.602 41.506 42.059 0.082 0.000 0.896 78 L HN 1.015 nan 8.230 nan 0.000 0.433 79 S N -1.069 114.661 115.700 0.051 0.000 2.387 79 S HA -0.113 4.357 4.470 -0.001 0.000 0.226 79 S C 2.027 176.664 174.600 0.062 0.000 1.026 79 S CA 0.179 58.410 58.200 0.052 0.000 0.972 79 S CB -0.237 62.981 63.200 0.029 0.000 0.814 79 S HN 0.361 nan 8.310 nan 0.000 0.477 80 R N 1.208 121.718 120.500 0.016 0.000 2.073 80 R HA 0.219 4.559 4.340 -0.001 0.000 0.229 80 R C 2.346 178.664 176.300 0.029 0.000 1.120 80 R CA 0.945 57.044 56.100 -0.001 0.000 0.967 80 R CB -1.161 29.070 30.300 -0.114 0.000 0.862 80 R HN 0.451 nan 8.270 nan 0.000 0.436 81 L N 0.075 121.287 121.223 -0.018 0.000 2.093 81 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 81 L C 2.485 179.463 176.870 0.179 0.000 1.085 81 L CA 0.945 55.803 54.840 0.030 0.000 0.755 81 L CB -0.311 41.758 42.059 0.016 0.000 0.904 81 L HN 0.087 nan 8.230 nan 0.000 0.435 82 M N -0.949 118.737 119.600 0.144 0.000 2.254 82 M HA -0.177 4.302 4.480 -0.001 0.000 0.265 82 M C 2.211 178.599 176.300 0.146 0.000 1.066 82 M CA 1.657 57.040 55.300 0.139 0.000 1.123 82 M CB -0.408 32.259 32.600 0.112 0.000 1.388 82 M HN 0.207 nan 8.290 nan 0.000 0.425 83 H N -0.896 118.218 119.070 0.074 0.000 2.353 83 H HA -0.183 4.373 4.556 -0.001 0.000 0.300 83 H C 1.731 177.111 175.328 0.086 0.000 1.090 83 H CA 2.405 58.490 56.048 0.062 0.000 1.327 83 H CB -0.491 29.297 29.762 0.043 0.000 1.383 83 H HN 0.420 nan 8.280 nan 0.000 0.508 84 F N 0.918 120.827 119.950 -0.068 0.000 2.102 84 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 84 F C 2.464 178.230 175.800 -0.057 0.000 1.105 84 F CA 1.713 59.656 58.000 -0.094 0.000 1.239 84 F CB -0.934 38.046 39.000 -0.033 0.000 0.991 84 F HN 0.266 nan 8.300 nan 0.000 0.474 85 A N 0.938 123.717 122.820 -0.068 0.000 1.883 85 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 85 A C 2.345 179.822 177.584 -0.179 0.000 1.186 85 A CA 1.938 53.892 52.037 -0.139 0.000 0.624 85 A CB -0.801 18.239 19.000 0.066 0.000 0.822 85 A HN 0.507 nan 8.150 nan 0.000 0.444 86 R N -1.253 119.172 120.500 -0.126 0.000 2.092 86 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 86 R C 2.226 178.430 176.300 -0.160 0.000 1.119 86 R CA 1.360 57.396 56.100 -0.106 0.000 0.970 86 R CB -0.698 29.569 30.300 -0.054 0.000 0.864 86 R HN 0.607 nan 8.270 nan 0.000 0.440 87 C N -0.365 118.768 119.300 -0.277 0.000 2.429 87 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 87 C C 2.979 177.846 174.990 -0.205 0.000 1.262 87 C CA 0.240 59.101 59.018 -0.261 0.000 1.733 87 C CB -0.836 26.691 27.740 -0.356 0.000 2.010 87 C HN 0.676 nan 8.230 nan 0.000 0.483 88 C N 0.914 120.006 119.300 -0.346 0.000 2.429 88 C HA -0.012 4.448 4.460 -0.001 0.000 0.277 88 C C 3.059 178.005 174.990 -0.073 0.000 1.262 88 C CA 1.380 60.236 59.018 -0.270 0.000 1.733 88 C CB -1.406 26.016 27.740 -0.529 0.000 2.010 88 C HN 0.627 nan 8.230 nan 0.000 0.483 89 A N -0.422 122.343 122.820 -0.092 0.000 1.873 89 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 89 A C 2.393 179.968 177.584 -0.015 0.000 1.186 89 A CA 2.268 54.281 52.037 -0.040 0.000 0.616 89 A CB -1.087 17.891 19.000 -0.036 0.000 0.823 89 A HN 0.579 nan 8.150 nan 0.000 0.442 90 S N -1.066 114.629 115.700 -0.008 0.000 2.382 90 S HA -0.134 4.336 4.470 -0.001 0.000 0.228 90 S C 1.612 176.245 174.600 0.055 0.000 1.027 90 S CA 1.375 59.583 58.200 0.013 0.000 0.991 90 S CB -0.510 62.695 63.200 0.008 0.000 0.823 90 S HN 0.617 nan 8.310 nan 0.000 0.469 91 F N 2.338 122.240 119.950 -0.081 0.000 2.154 91 F HA -0.072 4.455 4.527 -0.000 0.000 0.301 91 F C 1.466 177.232 175.800 -0.057 0.000 1.087 91 F CA 1.304 59.261 58.000 -0.072 0.000 1.274 91 F CB -0.059 38.888 39.000 -0.090 0.000 1.009 91 F HN -0.033 nan 8.300 nan 0.000 0.485 92 K N 1.113 121.361 120.400 -0.254 0.000 2.570 92 K HA 0.081 4.400 4.320 -0.001 0.000 0.210 92 K C 0.161 176.667 176.600 -0.156 0.000 1.048 92 K CA -0.090 56.004 56.287 -0.322 0.000 1.167 92 K CB -0.047 32.306 32.500 -0.245 0.000 0.892 92 K HN 0.180 nan 8.250 nan 0.000 0.480 93 K N 0.704 121.041 120.400 -0.104 0.000 3.012 93 K HA -0.223 4.097 4.320 -0.001 0.000 0.259 93 K C -0.265 176.315 176.600 -0.033 0.000 0.989 93 K CA 1.066 57.322 56.287 -0.053 0.000 0.728 93 K CB -1.268 31.201 32.500 -0.052 0.000 1.260 93 K HN 0.346 nan 8.250 nan 0.000 0.480 94 K N -0.307 120.076 120.400 -0.030 0.000 2.313 94 K HA 0.476 4.796 4.320 -0.001 0.000 0.235 94 K C 0.191 176.789 176.600 -0.004 0.000 1.035 94 K CA -0.649 55.630 56.287 -0.013 0.000 0.868 94 K CB 1.808 34.300 32.500 -0.015 0.000 1.232 94 K HN 0.047 nan 8.250 nan 0.000 0.459 95 T N 0.377 114.935 114.554 0.006 0.000 2.893 95 T HA 0.613 4.963 4.350 -0.001 0.000 0.291 95 T C -1.376 173.336 174.700 0.020 0.000 1.028 95 T CA -0.740 61.369 62.100 0.015 0.000 0.995 95 T CB 0.734 69.618 68.868 0.026 0.000 1.051 95 T HN 0.495 nan 8.240 nan 0.000 0.470 96 I N 3.501 124.085 120.570 0.024 0.000 2.619 96 I HA 0.607 4.777 4.170 -0.001 0.000 0.292 96 I C -1.744 174.402 176.117 0.049 0.000 1.100 96 I CA -0.529 60.788 61.300 0.029 0.000 1.043 96 I CB 1.829 39.838 38.000 0.016 0.000 1.239 96 I HN 0.971 nan 8.210 nan 0.000 0.420 97 D N 2.744 123.175 120.400 0.051 0.000 2.692 97 D HA 0.218 4.857 4.640 -0.001 0.000 0.290 97 D C -1.087 175.185 176.300 -0.046 0.000 1.281 97 D CA -0.700 53.343 54.000 0.071 0.000 0.804 97 D CB 0.719 41.639 40.800 0.201 0.000 1.331 97 D HN 0.380 nan 8.370 nan 0.000 0.432 98 N N -0.959 117.588 118.700 -0.255 0.000 2.362 98 N HA 0.198 4.937 4.740 -0.001 0.000 0.211 98 N C -0.517 174.461 175.510 -0.887 0.000 1.170 98 N CA 0.230 52.932 53.050 -0.579 0.000 0.828 98 N CB 0.063 38.148 38.487 -0.671 0.000 1.034 98 N HN 0.301 nan 8.380 nan 0.000 0.475 99 Y N -0.397 119.917 120.300 0.023 0.000 3.034 99 Y HA 0.305 4.854 4.550 -0.001 0.000 0.139 99 Y C 1.738 177.649 175.900 0.017 0.000 0.876 99 Y CA -0.537 57.575 58.100 0.019 0.000 1.866 99 Y CB 0.184 38.655 38.460 0.018 0.000 1.273 99 Y HN -0.118 nan 8.280 nan 0.000 0.317 100 E N 0.457 120.770 120.200 0.188 0.000 2.385 100 E HA 0.065 4.414 4.350 -0.001 0.000 0.194 100 E C -0.355 176.284 176.600 0.065 0.000 1.013 100 E CA 0.556 57.016 56.400 0.100 0.000 0.866 100 E CB 0.012 29.763 29.700 0.085 0.000 0.832 100 E HN 0.431 nan 8.360 nan 0.000 0.500 101 N N 1.313 120.052 118.700 0.065 0.000 2.696 101 N HA 0.120 4.860 4.740 -0.001 0.000 0.308 101 N C -2.194 173.331 175.510 0.025 0.000 1.915 101 N CA -0.898 52.177 53.050 0.042 0.000 0.906 101 N CB 1.322 39.836 38.487 0.046 0.000 1.284 101 N HN 0.059 nan 8.380 nan 0.000 0.488 102 P HA 0.121 nan 4.420 nan 0.000 0.241 102 P C 0.286 177.592 177.300 0.011 0.000 1.191 102 P CA 0.487 63.584 63.100 -0.006 0.000 0.771 102 P CB 0.711 32.394 31.700 -0.030 0.000 0.929 103 I N 0.610 121.190 120.570 0.017 0.000 2.378 103 I HA 0.360 4.530 4.170 -0.001 0.000 0.291 103 I C -0.377 175.756 176.117 0.026 0.000 0.992 103 I CA -1.137 60.176 61.300 0.022 0.000 1.154 103 I CB 2.015 40.026 38.000 0.019 0.000 1.315 103 I HN -0.225 nan 8.210 nan 0.000 0.448 104 L N 5.515 126.757 121.223 0.030 0.000 2.410 104 L HA 0.563 4.903 4.340 -0.001 0.000 0.270 104 L C -0.814 176.076 176.870 0.033 0.000 0.983 104 L CA 0.155 55.011 54.840 0.027 0.000 0.822 104 L CB 2.149 44.220 42.059 0.020 0.000 1.285 104 L HN 0.492 nan 8.230 nan 0.000 0.409 105 S N 2.937 118.655 115.700 0.031 0.000 2.456 105 S HA 0.825 5.295 4.470 -0.001 0.000 0.316 105 S C -0.506 174.110 174.600 0.027 0.000 1.089 105 S CA -0.472 57.749 58.200 0.036 0.000 1.101 105 S CB 1.465 64.691 63.200 0.043 0.000 0.995 105 S HN 0.757 nan 8.310 nan 0.000 0.468 106 S N 2.539 118.257 115.700 0.030 0.000 2.973 106 S HA 0.673 5.142 4.470 -0.001 0.000 0.317 106 S C -1.748 172.885 174.600 0.054 0.000 1.196 106 S CA -0.778 57.436 58.200 0.024 0.000 0.894 106 S CB 0.874 64.082 63.200 0.014 0.000 1.292 106 S HN 0.699 nan 8.310 nan 0.000 0.614 107 N N 0.114 118.879 118.700 0.108 0.000 2.284 107 N HA 0.559 5.298 4.740 -0.001 0.000 0.289 107 N C -1.264 174.381 175.510 0.225 0.000 1.179 107 N CA -0.677 52.473 53.050 0.167 0.000 0.774 107 N CB 1.086 39.684 38.487 0.185 0.000 1.548 107 N HN 0.438 nan 8.380 nan 0.000 0.473 108 L N 0.720 122.024 121.223 0.134 0.000 2.479 108 L HA 0.321 4.661 4.340 -0.001 0.000 0.248 108 L C 1.653 178.477 176.870 -0.077 0.000 1.205 108 L CA -0.342 54.522 54.840 0.038 0.000 0.817 108 L CB 0.316 42.421 42.059 0.076 0.000 1.162 108 L HN 0.783 nan 8.230 nan 0.000 0.486 109 A N 0.727 123.364 122.820 -0.304 0.000 1.908 109 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 109 A C 1.600 179.090 177.584 -0.158 0.000 1.181 109 A CA 1.809 53.559 52.037 -0.478 0.000 0.627 109 A CB -0.526 18.233 19.000 -0.402 0.000 0.818 109 A HN 0.843 nan 8.150 nan 0.000 0.445 110 N N -1.050 117.608 118.700 -0.070 0.000 2.383 110 N HA 0.208 4.948 4.740 -0.001 0.000 0.192 110 N C 1.090 176.611 175.510 0.019 0.000 1.141 110 N CA 1.107 54.146 53.050 -0.019 0.000 0.851 110 N CB 0.512 38.988 38.487 -0.018 0.000 0.976 110 N HN 0.702 nan 8.380 nan 0.000 0.465 111 G N 0.529 109.364 108.800 0.058 0.000 2.213 111 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.226 111 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.226 111 G C -0.129 174.809 174.900 0.064 0.000 0.992 111 G CA -0.093 45.051 45.100 0.074 0.000 0.632 111 G HN 0.448 nan 8.290 nan 0.000 0.511 112 E N 1.639 121.873 120.200 0.058 0.000 2.414 112 E HA 0.247 4.596 4.350 -0.001 0.000 0.263 112 E C 0.258 176.899 176.600 0.069 0.000 1.000 112 E CA -0.160 56.274 56.400 0.057 0.000 0.914 112 E CB 0.920 30.650 29.700 0.050 0.000 0.948 112 E HN 0.494 nan 8.360 nan 0.000 0.444 113 R N 1.299 121.836 120.500 0.062 0.000 2.537 113 R HA 0.250 4.590 4.340 -0.001 0.000 0.280 113 R C -0.537 175.804 176.300 0.068 0.000 1.058 113 R CA -0.166 55.972 56.100 0.064 0.000 1.057 113 R CB 0.786 31.123 30.300 0.062 0.000 0.973 113 R HN 0.379 nan 8.270 nan 0.000 0.438 114 V N 3.018 122.976 119.914 0.072 0.000 2.483 114 V HA 0.199 4.319 4.120 -0.001 0.000 0.297 114 V C -0.664 175.473 176.094 0.072 0.000 1.027 114 V CA -0.931 61.417 62.300 0.081 0.000 0.855 114 V CB 1.604 33.489 31.823 0.104 0.000 0.995 114 V HN 0.603 nan 8.190 nan 0.000 0.424 115 Q N 4.257 124.102 119.800 0.076 0.000 2.347 115 Q HA 0.683 5.023 4.340 -0.001 0.000 0.262 115 Q C -1.167 174.887 176.000 0.091 0.000 0.980 115 Q CA -0.032 55.812 55.803 0.070 0.000 0.867 115 Q CB 1.324 30.097 28.738 0.058 0.000 1.242 115 Q HN 0.762 nan 8.270 nan 0.000 0.453 116 I N 3.874 124.495 120.570 0.085 0.000 2.465 116 I HA 0.546 4.716 4.170 -0.001 0.000 0.291 116 I C -0.845 175.319 176.117 0.078 0.000 1.014 116 I CA -1.275 60.090 61.300 0.108 0.000 1.093 116 I CB 1.970 40.043 38.000 0.122 0.000 1.267 116 I HN 0.269 nan 8.210 nan 0.000 0.431 117 V N 6.717 126.681 119.914 0.084 0.000 2.588 117 V HA 0.538 4.657 4.120 -0.001 0.000 0.304 117 V C -0.100 176.030 176.094 0.060 0.000 1.042 117 V CA -0.510 61.823 62.300 0.056 0.000 0.877 117 V CB 2.150 33.996 31.823 0.039 0.000 0.996 117 V HN 0.520 nan 8.190 nan 0.000 0.425 118 L N 1.633 122.876 121.223 0.034 0.000 2.286 118 L HA 0.616 4.955 4.340 -0.001 0.000 0.265 118 L C 0.593 177.458 176.870 -0.009 0.000 1.012 118 L CA -0.728 54.124 54.840 0.021 0.000 0.818 118 L CB 1.943 44.005 42.059 0.005 0.000 1.337 118 L HN 0.644 nan 8.230 nan 0.000 0.438 119 S N 1.036 116.723 115.700 -0.022 0.000 2.558 119 S HA 0.133 4.603 4.470 -0.001 0.000 0.288 119 S C -1.775 172.767 174.600 -0.096 0.000 1.318 119 S CA -0.790 57.382 58.200 -0.046 0.000 1.056 119 S CB 0.542 63.716 63.200 -0.043 0.000 0.853 119 S HN 0.441 nan 8.310 nan 0.000 0.505 120 P HA 0.165 nan 4.420 nan 0.000 0.257 120 P C 0.803 178.085 177.300 -0.029 0.000 1.325 120 P CA -0.020 63.051 63.100 -0.049 0.000 0.850 120 P CB 0.049 31.722 31.700 -0.045 0.000 1.324 121 V N -0.502 119.397 119.914 -0.025 0.000 2.788 121 V HA -0.043 4.077 4.120 -0.001 0.000 0.251 121 V C 1.656 177.744 176.094 -0.011 0.000 1.068 121 V CA 1.789 64.080 62.300 -0.014 0.000 1.090 121 V CB -1.249 30.569 31.823 -0.009 0.000 0.710 121 V HN 0.300 nan 8.190 nan 0.000 0.467 122 T N -2.872 111.677 114.554 -0.008 0.000 2.824 122 T HA 0.322 4.671 4.350 -0.001 0.000 0.277 122 T C 1.089 175.783 174.700 -0.009 0.000 0.975 122 T CA 0.189 62.286 62.100 -0.005 0.000 0.966 122 T CB 1.805 70.679 68.868 0.011 0.000 1.054 122 T HN -0.139 nan 8.240 nan 0.000 0.533 123 V N 1.205 121.113 119.914 -0.010 0.000 2.515 123 V HA 0.049 4.168 4.120 -0.001 0.000 0.250 123 V C 0.486 176.576 176.094 -0.006 0.000 1.058 123 V CA 2.155 64.448 62.300 -0.011 0.000 1.064 123 V CB -1.391 30.422 31.823 -0.017 0.000 0.675 123 V HN 1.119 nan 8.190 nan 0.000 0.461 124 N N -3.443 115.257 118.700 0.000 0.000 3.020 124 N HA 0.208 4.947 4.740 -0.001 0.000 0.248 124 N C 0.134 175.649 175.510 0.008 0.000 1.480 124 N CA -0.169 52.883 53.050 0.004 0.000 0.874 124 N CB 0.164 38.656 38.487 0.007 0.000 1.433 124 N HN -0.237 nan 8.380 nan 0.000 0.530 125 D N -0.383 120.022 120.400 0.008 0.000 2.263 125 D HA -0.212 4.427 4.640 -0.001 0.000 0.193 125 D C 0.057 176.375 176.300 0.031 0.000 1.013 125 D CA 1.719 55.727 54.000 0.014 0.000 0.892 125 D CB 0.171 40.983 40.800 0.019 0.000 0.909 125 D HN 0.713 nan 8.370 nan 0.000 0.449 126 E N -1.296 118.929 120.200 0.041 0.000 2.548 126 E HA 0.108 4.457 4.350 -0.001 0.000 0.206 126 E C -0.405 176.245 176.600 0.085 0.000 1.005 126 E CA -0.044 56.394 56.400 0.063 0.000 0.951 126 E CB 0.987 30.723 29.700 0.059 0.000 1.035 126 E HN -0.031 nan 8.360 nan 0.000 0.470 127 T N 1.654 116.251 114.554 0.070 0.000 2.756 127 T HA 0.476 4.825 4.350 -0.001 0.000 0.290 127 T C -0.121 174.643 174.700 0.106 0.000 0.985 127 T CA -0.314 61.835 62.100 0.080 0.000 0.955 127 T CB 0.968 69.859 68.868 0.037 0.000 0.930 127 T HN 0.013 nan 8.240 nan 0.000 0.451 128 I N 2.405 123.083 120.570 0.180 0.000 2.418 128 I HA 0.385 4.555 4.170 -0.001 0.000 0.287 128 I C 0.260 176.535 176.117 0.263 0.000 1.008 128 I CA -0.751 60.678 61.300 0.214 0.000 1.104 128 I CB 1.929 40.084 38.000 0.258 0.000 1.264 128 I HN 0.493 nan 8.210 nan 0.000 0.438 129 S N 7.403 123.214 115.700 0.184 0.000 2.457 129 S HA 0.691 5.160 4.470 -0.001 0.000 0.289 129 S C -0.683 174.044 174.600 0.212 0.000 1.163 129 S CA -0.350 57.950 58.200 0.168 0.000 1.078 129 S CB 0.299 63.545 63.200 0.077 0.000 0.987 129 S HN 0.444 nan 8.310 nan 0.000 0.482 130 I N 3.869 124.596 120.570 0.262 0.000 2.466 130 I HA 0.354 4.524 4.170 -0.001 0.000 0.289 130 I C -0.543 175.653 176.117 0.131 0.000 1.026 130 I CA -0.350 61.085 61.300 0.225 0.000 1.078 130 I CB 2.392 40.572 38.000 0.300 0.000 1.249 130 I HN 0.489 nan 8.210 nan 0.000 0.429 131 S N 6.957 122.712 115.700 0.092 0.000 2.659 131 S HA 0.630 5.099 4.470 -0.001 0.000 0.312 131 S C -0.469 174.159 174.600 0.046 0.000 1.114 131 S CA -0.456 57.785 58.200 0.070 0.000 1.063 131 S CB 1.039 64.287 63.200 0.079 0.000 0.996 131 S HN 0.342 nan 8.310 nan 0.000 0.478 132 I N 2.933 123.508 120.570 0.008 0.000 2.362 132 I HA 0.470 4.639 4.170 -0.001 0.000 0.289 132 I C 0.039 176.176 176.117 0.034 0.000 0.994 132 I CA -0.837 60.464 61.300 0.002 0.000 1.158 132 I CB 1.240 39.193 38.000 -0.080 0.000 1.315 132 I HN 0.322 nan 8.210 nan 0.000 0.451 133 R N 7.477 128.006 120.500 0.049 0.000 2.234 133 R HA 0.396 4.736 4.340 -0.001 0.000 0.324 133 R C -0.968 175.359 176.300 0.045 0.000 1.054 133 R CA -0.316 55.816 56.100 0.053 0.000 0.912 133 R CB 0.326 30.663 30.300 0.063 0.000 1.030 133 R HN 0.449 nan 8.270 nan 0.000 0.455 134 I N 8.150 128.743 120.570 0.038 0.000 2.301 134 I HA 0.279 4.449 4.170 -0.001 0.000 0.292 134 I C -1.926 174.213 176.117 0.036 0.000 1.046 134 I CA -2.740 58.581 61.300 0.035 0.000 1.282 134 I CB 0.885 38.903 38.000 0.031 0.000 1.409 134 I HN 0.544 nan 8.210 nan 0.000 0.484 135 P HA 0.087 nan 4.420 nan 0.000 0.271 135 P C -0.252 177.068 177.300 0.032 0.000 1.216 135 P CA -0.301 62.822 63.100 0.038 0.000 0.776 135 P CB 0.570 32.290 31.700 0.034 0.000 0.881 136 S N 1.935 117.660 115.700 0.041 0.000 2.411 136 S HA 0.150 4.620 4.470 -0.001 0.000 0.304 136 S C 0.924 175.535 174.600 0.017 0.000 1.098 136 S CA -0.683 57.540 58.200 0.039 0.000 1.068 136 S CB 0.008 63.253 63.200 0.074 0.000 1.032 136 S HN 0.428 nan 8.310 nan 0.000 0.511 137 K N 1.204 121.598 120.400 -0.010 0.000 2.426 137 K HA 0.020 4.339 4.320 -0.001 0.000 0.193 137 K C 0.821 177.375 176.600 -0.078 0.000 1.028 137 K CA -0.003 56.266 56.287 -0.031 0.000 1.047 137 K CB -0.345 32.141 32.500 -0.025 0.000 0.821 137 K HN 0.568 nan 8.250 nan 0.000 0.513 138 T N 2.056 116.538 114.554 -0.121 0.000 2.901 138 T HA 0.068 4.418 4.350 -0.001 0.000 0.301 138 T C -0.466 174.043 174.700 -0.318 0.000 1.012 138 T CA -0.015 61.929 62.100 -0.261 0.000 1.135 138 T CB 0.608 69.248 68.868 -0.379 0.000 0.936 138 T HN 0.122 nan 8.240 nan 0.000 0.539 139 T N 5.999 120.349 114.554 -0.341 0.000 2.756 139 T HA 0.407 4.756 4.350 -0.001 0.000 0.290 139 T C -0.913 173.610 174.700 -0.296 0.000 0.985 139 T CA -0.237 61.730 62.100 -0.223 0.000 0.955 139 T CB 0.093 68.883 68.868 -0.130 0.000 0.930 139 T HN 0.574 nan 8.240 nan 0.000 0.451 140 Y N 3.855 124.165 120.300 0.017 0.000 2.352 140 Y HA 0.410 4.959 4.550 -0.001 0.000 0.326 140 Y C -1.702 174.292 175.900 0.156 0.000 1.166 140 Y CA -2.485 55.609 58.100 -0.010 0.000 1.182 140 Y CB 0.945 39.357 38.460 -0.080 0.000 1.216 140 Y HN 0.435 nan 8.280 nan 0.000 0.474 141 P HA -0.037 nan 4.420 nan 0.000 0.274 141 P C 0.334 177.913 177.300 0.466 0.000 1.237 141 P CA 0.044 63.329 63.100 0.307 0.000 0.793 141 P CB 0.929 32.770 31.700 0.235 0.000 0.977 142 H N 1.509 120.754 119.070 0.291 0.000 2.423 142 H HA -0.103 4.452 4.556 -0.001 0.000 0.297 142 H C 1.611 177.197 175.328 0.431 0.000 1.075 142 H CA 2.178 58.451 56.048 0.376 0.000 1.342 142 H CB -0.053 29.896 29.762 0.310 0.000 1.395 142 H HN 0.450 nan 8.280 nan 0.000 0.530 143 S N 0.216 116.119 115.700 0.339 0.000 2.387 143 S HA -0.217 4.253 4.470 -0.001 0.000 0.230 143 S C 2.130 176.845 174.600 0.192 0.000 1.035 143 S CA 1.299 59.643 58.200 0.241 0.000 1.014 143 S CB -1.233 62.103 63.200 0.228 0.000 0.836 143 S HN 0.447 nan 8.310 nan 0.000 0.466 144 F N 1.595 121.601 119.950 0.093 0.000 2.171 144 F HA 0.066 4.592 4.527 -0.001 0.000 0.300 144 F C 1.756 177.483 175.800 -0.121 0.000 1.090 144 F CA 0.933 58.917 58.000 -0.027 0.000 1.293 144 F CB -0.443 38.521 39.000 -0.060 0.000 1.013 144 F HN 0.152 nan 8.300 nan 0.000 0.486 145 F N 0.962 120.885 119.950 -0.045 0.000 2.102 145 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 145 F C 2.489 178.231 175.800 -0.096 0.000 1.105 145 F CA 1.913 59.820 58.000 -0.154 0.000 1.239 145 F CB -0.801 38.055 39.000 -0.239 0.000 0.991 145 F HN -0.036 nan 8.300 nan 0.000 0.474 146 E N 0.005 120.273 120.200 0.113 0.000 2.085 146 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 146 E C 2.037 178.677 176.600 0.066 0.000 0.994 146 E CA 1.640 58.145 56.400 0.175 0.000 0.801 146 E CB -0.259 29.511 29.700 0.116 0.000 0.743 146 E HN 0.546 nan 8.360 nan 0.000 0.453 147 E N 0.210 120.381 120.200 -0.048 0.000 2.152 147 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 147 E C 1.830 178.318 176.600 -0.187 0.000 0.983 147 E CA 0.530 56.866 56.400 -0.107 0.000 0.818 147 E CB 0.175 29.799 29.700 -0.127 0.000 0.758 147 E HN 0.128 nan 8.360 nan 0.000 0.467 148 Q N -0.520 119.094 119.800 -0.310 0.000 2.444 148 Q HA 0.061 4.401 4.340 -0.001 0.000 0.206 148 Q C 0.776 176.695 176.000 -0.134 0.000 0.948 148 Q CA 0.713 56.326 55.803 -0.317 0.000 0.946 148 Q CB 1.011 29.418 28.738 -0.552 0.000 1.027 148 Q HN 0.375 nan 8.270 nan 0.000 0.513 149 G N 1.286 110.064 108.800 -0.036 0.000 2.212 149 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.255 149 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.255 149 G C 0.268 175.192 174.900 0.040 0.000 1.062 149 G CA 0.306 45.419 45.100 0.021 0.000 0.815 149 G HN 0.439 nan 8.290 nan 0.000 0.497 150 F N -0.011 119.896 119.950 -0.071 0.000 2.171 150 F HA 0.045 4.572 4.527 -0.001 0.000 0.300 150 F C 2.110 177.747 175.800 -0.273 0.000 1.090 150 F CA 2.029 59.914 58.000 -0.191 0.000 1.293 150 F CB 0.059 38.918 39.000 -0.235 0.000 1.013 150 F HN 0.309 nan 8.300 nan 0.000 0.486 151 Y N -0.858 119.529 120.300 0.145 0.000 2.457 151 Y HA 0.142 4.691 4.550 -0.001 0.000 0.263 151 Y C 1.625 177.515 175.900 -0.016 0.000 1.164 151 Y CA -0.111 58.018 58.100 0.049 0.000 1.274 151 Y CB -0.732 37.802 38.460 0.124 0.000 1.097 151 Y HN -0.005 nan 8.280 nan 0.000 0.523 152 N N 0.335 119.087 118.700 0.087 0.000 2.309 152 N HA -0.091 4.649 4.740 -0.001 0.000 0.182 152 N C 1.475 176.992 175.510 0.011 0.000 1.018 152 N CA 1.045 54.122 53.050 0.045 0.000 0.876 152 N CB -0.231 38.269 38.487 0.021 0.000 0.972 152 N HN 0.351 nan 8.380 nan 0.000 0.434 153 L N -0.041 121.170 121.223 -0.020 0.000 2.291 153 L HA 0.024 4.364 4.340 -0.001 0.000 0.214 153 L C 0.306 177.178 176.870 0.003 0.000 1.120 153 L CA 0.236 55.065 54.840 -0.019 0.000 0.799 153 L CB -0.347 41.685 42.059 -0.045 0.000 0.925 153 L HN 0.079 nan 8.230 nan 0.000 0.446 154 L N 1.162 122.398 121.223 0.021 0.000 2.380 154 L HA 0.013 4.353 4.340 -0.001 0.000 0.273 154 L C 1.338 178.225 176.870 0.029 0.000 1.138 154 L CA -0.466 54.399 54.840 0.041 0.000 0.832 154 L CB 0.576 42.680 42.059 0.076 0.000 1.124 154 L HN 0.179 nan 8.230 nan 0.000 0.454 155 D N 1.900 122.317 120.400 0.029 0.000 2.123 155 D HA -0.189 4.450 4.640 -0.001 0.000 0.200 155 D C 0.805 177.110 176.300 0.008 0.000 0.976 155 D CA 1.282 55.294 54.000 0.019 0.000 0.831 155 D CB -0.377 40.437 40.800 0.023 0.000 0.974 155 D HN 0.750 nan 8.370 nan 0.000 0.469 156 N N 0.198 118.906 118.700 0.012 0.000 2.802 156 N HA 0.046 4.786 4.740 -0.001 0.000 0.288 156 N C 1.166 176.638 175.510 -0.064 0.000 1.268 156 N CA -0.432 52.608 53.050 -0.018 0.000 1.035 156 N CB 0.699 39.187 38.487 0.000 0.000 1.353 156 N HN 0.072 nan 8.380 nan 0.000 0.522 157 K N 0.942 121.315 120.400 -0.045 0.000 2.009 157 K HA -0.228 4.091 4.320 -0.001 0.000 0.210 157 K C 1.526 178.035 176.600 -0.152 0.000 1.049 157 K CA 1.496 57.750 56.287 -0.056 0.000 0.929 157 K CB 0.076 32.572 32.500 -0.006 0.000 0.714 157 K HN 0.179 nan 8.250 nan 0.000 0.440 158 E N 0.519 120.643 120.200 -0.127 0.000 2.208 158 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 158 E C 1.880 178.367 176.600 -0.188 0.000 0.988 158 E CA 1.099 57.408 56.400 -0.151 0.000 0.828 158 E CB 0.216 29.858 29.700 -0.096 0.000 0.763 158 E HN 0.362 nan 8.360 nan 0.000 0.478 159 Q N -0.834 118.862 119.800 -0.173 0.000 2.230 159 Q HA 0.010 4.350 4.340 -0.001 0.000 0.202 159 Q C 1.984 177.809 176.000 -0.292 0.000 0.963 159 Q CA 0.957 56.655 55.803 -0.176 0.000 0.866 159 Q CB 0.064 28.734 28.738 -0.112 0.000 0.931 159 Q HN 0.277 nan 8.270 nan 0.000 0.452 160 A N 1.041 123.584 122.820 -0.462 0.000 1.872 160 A HA -0.123 4.196 4.320 -0.001 0.000 0.214 160 A C 2.015 179.130 177.584 -0.781 0.000 1.187 160 A CA 0.896 52.339 52.037 -0.989 0.000 0.614 160 A CB -0.480 17.830 19.000 -1.150 0.000 0.826 160 A HN 0.258 nan 8.150 nan 0.000 0.442 161 I N -0.054 120.125 120.570 -0.652 0.000 2.226 161 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 161 I C 2.592 178.472 176.117 -0.396 0.000 1.100 161 I CA 1.433 62.376 61.300 -0.595 0.000 1.374 161 I CB -0.257 37.420 38.000 -0.538 0.000 1.057 161 I HN 0.198 nan 8.210 nan 0.000 0.413 162 S N 0.627 116.143 115.700 -0.306 0.000 2.383 162 S HA -0.095 4.375 4.470 -0.001 0.000 0.227 162 S C 2.241 176.728 174.600 -0.189 0.000 1.026 162 S CA 1.221 59.286 58.200 -0.224 0.000 0.981 162 S CB -0.268 62.835 63.200 -0.162 0.000 0.818 162 S HN 0.540 nan 8.310 nan 0.000 0.472 163 A N 1.539 124.259 122.820 -0.167 0.000 1.930 163 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 163 A C 1.988 179.573 177.584 0.001 0.000 1.175 163 A CA 0.863 52.874 52.037 -0.043 0.000 0.627 163 A CB -0.473 18.561 19.000 0.057 0.000 0.815 163 A HN 0.379 nan 8.150 nan 0.000 0.443 164 I N 0.041 120.590 120.570 -0.034 0.000 2.179 164 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 164 I C 2.255 178.162 176.117 -0.351 0.000 1.088 164 I CA 1.697 62.967 61.300 -0.050 0.000 1.357 164 I CB -0.973 37.038 38.000 0.017 0.000 1.051 164 I HN 0.377 nan 8.210 nan 0.000 0.409 165 K N 0.280 120.338 120.400 -0.570 0.000 2.021 165 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 165 K C 1.706 178.121 176.600 -0.307 0.000 1.047 165 K CA 1.518 57.332 56.287 -0.788 0.000 0.943 165 K CB -0.075 31.941 32.500 -0.807 0.000 0.725 165 K HN 0.211 nan 8.250 nan 0.000 0.439 166 D N -0.044 120.238 120.400 -0.196 0.000 2.137 166 D HA -0.052 4.588 4.640 -0.001 0.000 0.202 166 D C 1.904 178.178 176.300 -0.043 0.000 0.970 166 D CA 1.102 55.047 54.000 -0.091 0.000 0.837 166 D CB -0.331 40.422 40.800 -0.078 0.000 0.981 166 D HN 0.279 nan 8.370 nan 0.000 0.475 167 G N 0.795 109.573 108.800 -0.036 0.000 2.446 167 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 167 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 167 G C 1.580 176.497 174.900 0.029 0.000 1.168 167 G CA 0.427 45.534 45.100 0.011 0.000 0.771 167 G HN 0.257 nan 8.290 nan 0.000 0.551 168 I N 1.226 121.812 120.570 0.026 0.000 2.676 168 I HA -0.025 4.144 4.170 -0.001 0.000 0.259 168 I C 3.113 179.274 176.117 0.072 0.000 1.194 168 I CA 0.567 61.903 61.300 0.060 0.000 1.473 168 I CB -0.042 38.009 38.000 0.085 0.000 1.096 168 I HN 0.243 nan 8.210 nan 0.000 0.443 169 A N 1.324 124.178 122.820 0.057 0.000 1.897 169 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 169 A C 2.187 179.800 177.584 0.049 0.000 1.181 169 A CA 1.152 53.227 52.037 0.064 0.000 0.620 169 A CB -0.365 18.665 19.000 0.048 0.000 0.821 169 A HN 0.248 nan 8.150 nan 0.000 0.443 170 I N -0.888 119.702 120.570 0.034 0.000 2.353 170 I HA 0.060 4.229 4.170 -0.001 0.000 0.248 170 I C 1.341 177.480 176.117 0.036 0.000 1.119 170 I CA 1.616 62.934 61.300 0.029 0.000 1.417 170 I CB -1.819 36.192 38.000 0.019 0.000 1.078 170 I HN 0.513 nan 8.210 nan 0.000 0.421 171 G N 2.410 111.236 108.800 0.043 0.000 2.730 171 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.644 171 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.644 171 G C -0.432 174.497 174.900 0.049 0.000 1.168 171 G CA -0.739 44.390 45.100 0.048 0.000 1.240 171 G HN 0.229 nan 8.290 nan 0.000 0.551 172 K N 0.766 121.202 120.400 0.060 0.000 2.395 172 K HA 0.485 4.805 4.320 -0.001 0.000 0.247 172 K C -0.504 176.148 176.600 0.087 0.000 0.973 172 K CA -1.244 55.086 56.287 0.070 0.000 0.828 172 K CB 1.463 34.008 32.500 0.075 0.000 1.272 172 K HN 0.286 nan 8.250 nan 0.000 0.439 173 N N 1.900 120.663 118.700 0.104 0.000 2.420 173 N HA 0.139 4.878 4.740 -0.001 0.000 0.249 173 N C -1.003 174.601 175.510 0.157 0.000 1.033 173 N CA -0.166 52.967 53.050 0.139 0.000 0.944 173 N CB 1.365 39.940 38.487 0.147 0.000 1.113 173 N HN 0.290 nan 8.380 nan 0.000 0.502 174 V N 3.448 123.445 119.914 0.140 0.000 2.628 174 V HA 0.617 4.736 4.120 -0.001 0.000 0.306 174 V C -0.563 175.583 176.094 0.087 0.000 1.045 174 V CA -0.774 61.590 62.300 0.106 0.000 0.905 174 V CB 1.398 33.272 31.823 0.084 0.000 0.997 174 V HN 0.433 nan 8.190 nan 0.000 0.436 175 I N 6.038 126.629 120.570 0.035 0.000 2.433 175 I HA 0.482 4.651 4.170 -0.001 0.000 0.292 175 I C -0.663 175.427 176.117 -0.045 0.000 1.001 175 I CA -0.986 60.299 61.300 -0.025 0.000 1.119 175 I CB 2.075 40.024 38.000 -0.085 0.000 1.289 175 I HN 0.368 nan 8.210 nan 0.000 0.438 176 V N 5.611 125.507 119.914 -0.030 0.000 2.350 176 V HA 0.303 4.422 4.120 -0.001 0.000 0.276 176 V C 0.151 176.199 176.094 -0.077 0.000 1.028 176 V CA -0.500 61.793 62.300 -0.012 0.000 0.860 176 V CB 1.029 32.912 31.823 0.100 0.000 0.990 176 V HN 0.973 nan 8.190 nan 0.000 0.453 177 C N 2.719 121.963 119.300 -0.093 0.000 2.630 177 C HA 1.116 5.575 4.460 -0.001 0.000 0.346 177 C C 0.452 175.361 174.990 -0.136 0.000 1.245 177 C CA -0.099 58.862 59.018 -0.095 0.000 1.804 177 C CB 0.976 28.684 27.740 -0.053 0.000 2.279 177 C HN 1.388 nan 8.230 nan 0.000 0.498 178 G N -0.272 108.462 108.800 -0.110 0.000 2.359 178 G HA2 0.554 4.514 3.960 -0.001 0.000 0.293 178 G HA3 0.554 4.514 3.960 -0.001 0.000 0.293 178 G C -0.467 174.405 174.900 -0.048 0.000 1.300 178 G CA -0.055 44.933 45.100 -0.185 0.000 0.888 178 G HN 1.591 nan 8.290 nan 0.000 0.541 179 G N -1.176 107.624 108.800 -0.001 0.000 2.588 179 G HA2 0.572 4.531 3.960 -0.001 0.000 0.281 179 G HA3 0.572 4.531 3.960 -0.001 0.000 0.281 179 G C 0.325 175.341 174.900 0.194 0.000 1.236 179 G CA 0.470 45.688 45.100 0.196 0.000 0.969 179 G HN 1.050 nan 8.290 nan 0.000 0.504 180 T N -0.224 114.489 114.554 0.265 0.000 2.888 180 T HA 0.404 4.754 4.350 -0.001 0.000 0.301 180 T C 1.473 176.253 174.700 0.133 0.000 1.001 180 T CA 1.225 63.453 62.100 0.214 0.000 1.147 180 T CB 0.913 69.886 68.868 0.174 0.000 0.931 180 T HN 1.811 nan 8.240 nan 0.000 0.541 181 G N 2.232 111.093 108.800 0.102 0.000 2.176 181 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.253 181 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.253 181 G C 1.174 176.118 174.900 0.073 0.000 0.979 181 G CA 0.676 45.821 45.100 0.076 0.000 0.641 181 G HN 1.062 nan 8.290 nan 0.000 0.530 182 S N 0.056 115.791 115.700 0.059 0.000 2.515 182 S HA 0.381 4.851 4.470 -0.001 0.000 0.231 182 S C 2.065 176.709 174.600 0.073 0.000 0.987 182 S CA 1.365 59.581 58.200 0.028 0.000 0.936 182 S CB -0.067 63.093 63.200 -0.067 0.000 0.766 182 S HN 2.404 nan 8.310 nan 0.000 0.528 183 G N 1.516 110.375 108.800 0.097 0.000 2.204 183 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 183 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 183 G C 0.517 175.518 174.900 0.168 0.000 1.062 183 G CA 0.322 45.521 45.100 0.164 0.000 0.798 183 G HN 0.527 nan 8.290 nan 0.000 0.496 184 K N -0.718 119.732 120.400 0.083 0.000 2.002 184 K HA -0.073 4.247 4.320 -0.001 0.000 0.209 184 K C 2.633 179.285 176.600 0.085 0.000 1.048 184 K CA 1.864 58.189 56.287 0.063 0.000 0.930 184 K CB -0.306 32.175 32.500 -0.032 0.000 0.714 184 K HN 0.347 nan 8.250 nan 0.000 0.438 185 T N 1.031 115.619 114.554 0.057 0.000 2.746 185 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 185 T C 1.965 176.701 174.700 0.060 0.000 1.039 185 T CA 1.890 64.012 62.100 0.037 0.000 1.142 185 T CB -0.465 68.420 68.868 0.029 0.000 0.866 185 T HN 0.298 nan 8.240 nan 0.000 0.444 186 T N 1.109 115.745 114.554 0.137 0.000 2.635 186 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 186 T C 1.637 176.463 174.700 0.211 0.000 1.040 186 T CA 1.586 63.826 62.100 0.234 0.000 1.156 186 T CB -0.639 68.463 68.868 0.389 0.000 0.863 186 T HN 0.452 nan 8.240 nan 0.000 0.430 187 Y N 1.498 121.787 120.300 -0.019 0.000 2.224 187 Y HA -0.083 4.467 4.550 -0.001 0.000 0.289 187 Y C 2.100 177.833 175.900 -0.278 0.000 1.146 187 Y CA 0.624 58.449 58.100 -0.459 0.000 1.182 187 Y CB -0.519 37.655 38.460 -0.477 0.000 0.983 187 Y HN 0.187 nan 8.280 nan 0.000 0.524 188 I N 0.012 120.484 120.570 -0.164 0.000 2.163 188 I HA -0.374 3.796 4.170 -0.001 0.000 0.243 188 I C 2.265 178.258 176.117 -0.207 0.000 1.085 188 I CA 1.832 63.019 61.300 -0.189 0.000 1.347 188 I CB -0.439 37.514 38.000 -0.079 0.000 1.044 188 I HN 0.190 nan 8.210 nan 0.000 0.408 189 K N 0.685 121.000 120.400 -0.143 0.000 2.103 189 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 189 K C 2.237 178.772 176.600 -0.108 0.000 1.048 189 K CA 1.961 58.173 56.287 -0.125 0.000 0.930 189 K CB -0.213 32.245 32.500 -0.070 0.000 0.716 189 K HN 0.412 nan 8.250 nan 0.000 0.444 190 S N 1.226 116.846 115.700 -0.133 0.000 2.387 190 S HA -0.115 4.354 4.470 -0.001 0.000 0.226 190 S C 2.000 176.483 174.600 -0.194 0.000 1.026 190 S CA 1.122 59.272 58.200 -0.084 0.000 0.972 190 S CB -0.657 62.510 63.200 -0.054 0.000 0.814 190 S HN 0.463 nan 8.310 nan 0.000 0.477 191 I N -1.786 118.598 120.570 -0.310 0.000 3.111 191 I HA 0.156 4.326 4.170 -0.001 0.000 0.272 191 I C 2.241 178.281 176.117 -0.127 0.000 1.268 191 I CA 0.643 61.844 61.300 -0.164 0.000 1.467 191 I CB -0.583 37.265 38.000 -0.253 0.000 1.087 191 I HN 0.172 nan 8.210 nan 0.000 0.467 192 M N 1.238 120.732 119.600 -0.176 0.000 2.460 192 M HA -0.113 4.366 4.480 -0.001 0.000 0.263 192 M C 1.871 178.075 176.300 -0.159 0.000 1.071 192 M CA 1.549 56.783 55.300 -0.110 0.000 1.096 192 M CB -0.397 32.152 32.600 -0.084 0.000 1.408 192 M HN 0.296 nan 8.290 nan 0.000 0.463 193 E N 0.132 120.019 120.200 -0.522 0.000 2.171 193 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 193 E C 1.282 177.452 176.600 -0.717 0.000 0.997 193 E CA 1.281 57.077 56.400 -1.007 0.000 0.810 193 E CB -0.172 28.736 29.700 -1.319 0.000 0.738 193 E HN 0.560 nan 8.360 nan 0.000 0.467 194 F N 0.297 120.145 119.950 -0.169 0.000 2.797 194 F HA 0.186 4.713 4.527 -0.001 0.000 0.302 194 F C 0.767 176.544 175.800 -0.039 0.000 1.130 194 F CA -0.299 57.629 58.000 -0.119 0.000 1.387 194 F CB 0.203 39.111 39.000 -0.153 0.000 1.107 194 F HN -0.165 nan 8.300 nan 0.000 0.577 195 I N 2.751 123.393 120.570 0.120 0.000 2.396 195 I HA 0.148 4.317 4.170 -0.001 0.000 0.289 195 I C -2.174 174.086 176.117 0.239 0.000 1.056 195 I CA -2.063 59.341 61.300 0.173 0.000 1.365 195 I CB 0.248 38.325 38.000 0.129 0.000 1.407 195 I HN -0.272 nan 8.210 nan 0.000 0.509 196 P HA -0.046 nan 4.420 nan 0.000 0.264 196 P C 0.259 177.626 177.300 0.111 0.000 1.183 196 P CA -0.125 63.036 63.100 0.101 0.000 0.763 196 P CB 0.440 32.190 31.700 0.084 0.000 0.807 197 K N 2.222 122.563 120.400 -0.097 0.000 2.281 197 K HA -0.200 4.119 4.320 -0.001 0.000 0.203 197 K C 0.806 177.396 176.600 -0.016 0.000 1.046 197 K CA 1.646 57.765 56.287 -0.280 0.000 0.938 197 K CB -0.312 32.066 32.500 -0.204 0.000 0.737 197 K HN 0.266 nan 8.250 nan 0.000 0.458 198 E N 1.407 121.640 120.200 0.055 0.000 2.285 198 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 198 E C -0.214 176.462 176.600 0.126 0.000 0.997 198 E CA 0.470 56.917 56.400 0.078 0.000 0.845 198 E CB 0.138 29.869 29.700 0.053 0.000 0.782 198 E HN 0.394 nan 8.360 nan 0.000 0.491 199 E N 1.328 121.642 120.200 0.190 0.000 2.338 199 E HA 0.085 4.434 4.350 -0.001 0.000 0.272 199 E C -0.077 176.623 176.600 0.168 0.000 1.029 199 E CA -0.325 56.173 56.400 0.163 0.000 0.872 199 E CB 0.797 30.585 29.700 0.146 0.000 1.015 199 E HN 0.010 nan 8.360 nan 0.000 0.417 200 R N 3.933 124.490 120.500 0.095 0.000 2.347 200 R HA 0.187 4.526 4.340 -0.001 0.000 0.304 200 R C -0.599 175.722 176.300 0.035 0.000 1.072 200 R CA -0.061 56.079 56.100 0.065 0.000 0.980 200 R CB 0.266 30.587 30.300 0.034 0.000 0.986 200 R HN 0.467 nan 8.270 nan 0.000 0.448 201 I N 6.365 126.956 120.570 0.035 0.000 2.404 201 I HA 0.318 4.487 4.170 -0.001 0.000 0.293 201 I C -0.184 175.957 176.117 0.041 0.000 0.992 201 I CA -0.867 60.450 61.300 0.027 0.000 1.149 201 I CB 1.834 39.861 38.000 0.044 0.000 1.315 201 I HN 0.563 nan 8.210 nan 0.000 0.446 202 I N 5.182 125.770 120.570 0.030 0.000 2.436 202 I HA 0.247 4.416 4.170 -0.001 0.000 0.289 202 I C 0.026 176.176 176.117 0.055 0.000 1.010 202 I CA -0.218 61.096 61.300 0.024 0.000 1.098 202 I CB 2.018 40.001 38.000 -0.027 0.000 1.266 202 I HN 0.596 nan 8.210 nan 0.000 0.434 203 S N 6.816 122.566 115.700 0.084 0.000 2.549 203 S HA 0.805 5.274 4.470 -0.001 0.000 0.297 203 S C -0.696 173.873 174.600 -0.051 0.000 1.115 203 S CA -0.684 57.550 58.200 0.058 0.000 1.059 203 S CB 1.819 65.113 63.200 0.156 0.000 1.046 203 S HN 0.452 nan 8.310 nan 0.000 0.506 204 I N 1.621 122.171 120.570 -0.033 0.000 2.439 204 I HA 0.498 4.667 4.170 -0.001 0.000 0.285 204 I C -0.317 175.832 176.117 0.054 0.000 1.021 204 I CA -0.166 61.130 61.300 -0.005 0.000 1.091 204 I CB 1.794 39.844 38.000 0.084 0.000 1.242 204 I HN 0.749 nan 8.210 nan 0.000 0.439 205 E N 3.474 123.647 120.200 -0.046 0.000 2.408 205 E HA 0.198 4.548 4.350 -0.001 0.000 0.275 205 E C -0.449 175.997 176.600 -0.257 0.000 0.935 205 E CA -0.681 55.715 56.400 -0.007 0.000 0.775 205 E CB 2.509 32.193 29.700 -0.026 0.000 1.277 205 E HN 0.457 nan 8.360 nan 0.000 0.455 206 D N 0.185 120.397 120.400 -0.314 0.000 2.110 206 D HA -0.003 4.636 4.640 -0.001 0.000 0.202 206 D C -0.027 176.194 176.300 -0.132 0.000 0.975 206 D CA 1.288 54.955 54.000 -0.554 0.000 0.839 206 D CB 0.478 41.155 40.800 -0.206 0.000 0.996 206 D HN 0.332 nan 8.370 nan 0.000 0.464 207 T N -0.261 114.316 114.554 0.038 0.000 2.907 207 T HA 0.241 4.590 4.350 -0.001 0.000 0.292 207 T C -0.446 174.400 174.700 0.243 0.000 1.043 207 T CA -0.767 61.377 62.100 0.073 0.000 1.003 207 T CB 2.379 71.263 68.868 0.027 0.000 1.084 207 T HN -0.066 nan 8.240 nan 0.000 0.483 208 E N 1.361 121.682 120.200 0.200 0.000 2.238 208 E HA 0.036 4.386 4.350 -0.001 0.000 0.264 208 E C 0.218 176.907 176.600 0.149 0.000 1.136 208 E CA 0.314 56.900 56.400 0.309 0.000 0.929 208 E CB 0.259 30.053 29.700 0.158 0.000 1.010 208 E HN 0.659 nan 8.360 nan 0.000 0.440 209 E N 3.337 123.611 120.200 0.123 0.000 2.406 209 E HA 0.093 4.443 4.350 -0.001 0.000 0.204 209 E C 0.064 176.648 176.600 -0.027 0.000 0.820 209 E CA -0.351 56.072 56.400 0.040 0.000 1.136 209 E CB 0.332 30.052 29.700 0.034 0.000 1.129 209 E HN 0.443 nan 8.360 nan 0.000 0.530 210 I N 3.072 123.600 120.570 -0.069 0.000 2.710 210 I HA -0.062 4.107 4.170 -0.001 0.000 0.286 210 I C 0.132 176.022 176.117 -0.380 0.000 1.181 210 I CA 0.129 61.276 61.300 -0.255 0.000 1.430 210 I CB 0.604 38.405 38.000 -0.331 0.000 1.367 210 I HN -0.143 nan 8.210 nan 0.000 0.577 211 V N 3.625 123.247 119.914 -0.486 0.000 2.919 211 V HA 0.563 4.682 4.120 -0.001 0.000 0.316 211 V C -0.706 174.941 176.094 -0.744 0.000 1.077 211 V CA -0.820 61.216 62.300 -0.441 0.000 0.977 211 V CB 1.785 33.491 31.823 -0.196 0.000 1.039 211 V HN 0.432 nan 8.190 nan 0.000 0.441 212 F N 1.735 121.529 119.950 -0.260 0.000 2.453 212 F HA 0.546 5.072 4.527 -0.001 0.000 0.358 212 F C 1.235 176.919 175.800 -0.194 0.000 1.129 212 F CA -0.665 57.150 58.000 -0.308 0.000 1.200 212 F CB 1.394 39.907 39.000 -0.812 0.000 1.431 212 F HN 0.439 nan 8.300 nan 0.000 0.503 213 K N 0.273 120.593 120.400 -0.133 0.000 2.305 213 K HA 0.058 4.378 4.320 -0.001 0.000 0.199 213 K C 0.798 177.089 176.600 -0.516 0.000 1.047 213 K CA 0.862 56.925 56.287 -0.374 0.000 0.976 213 K CB 0.158 32.293 32.500 -0.608 0.000 0.765 213 K HN 0.642 nan 8.250 nan 0.000 0.474 214 H N -1.323 117.769 119.070 0.036 0.000 3.233 214 H HA 0.186 4.742 4.556 -0.001 0.000 0.263 214 H C -0.240 174.924 175.328 -0.272 0.000 1.168 214 H CA -0.121 55.861 56.048 -0.111 0.000 1.159 214 H CB 0.660 30.312 29.762 -0.184 0.000 1.593 214 H HN 0.111 nan 8.280 nan 0.000 0.580 215 H N 0.279 119.447 119.070 0.164 0.000 2.609 215 H HA 0.282 4.838 4.556 -0.000 0.000 0.344 215 H C 0.587 176.050 175.328 0.226 0.000 1.040 215 H CA -0.431 55.726 56.048 0.182 0.000 1.216 215 H CB 2.257 32.148 29.762 0.216 0.000 1.529 215 H HN -0.082 nan 8.280 nan 0.000 0.519 216 K N 1.178 121.737 120.400 0.264 0.000 2.242 216 K HA 0.029 4.349 4.320 -0.001 0.000 0.200 216 K C 0.351 177.041 176.600 0.150 0.000 1.050 216 K CA 0.212 56.624 56.287 0.209 0.000 0.981 216 K CB 0.429 32.986 32.500 0.095 0.000 0.795 216 K HN 0.260 nan 8.250 nan 0.000 0.477 217 N N 1.166 119.958 118.700 0.154 0.000 2.558 217 N HA 0.048 4.787 4.740 -0.001 0.000 0.233 217 N C -1.627 173.926 175.510 0.073 0.000 1.038 217 N CA -0.367 52.709 53.050 0.043 0.000 0.934 217 N CB 0.029 38.545 38.487 0.050 0.000 1.175 217 N HN 0.059 nan 8.380 nan 0.000 0.512 218 Y N -0.839 119.351 120.300 -0.184 0.000 2.581 218 Y HA 0.648 5.198 4.550 -0.001 0.000 0.337 218 Y C -1.352 174.363 175.900 -0.309 0.000 1.108 218 Y CA -0.995 56.907 58.100 -0.329 0.000 1.033 218 Y CB 0.928 38.941 38.460 -0.745 0.000 1.318 218 Y HN 0.044 nan 8.280 nan 0.000 0.459 219 T N 2.883 117.356 114.554 -0.136 0.000 2.928 219 T HA 0.344 4.694 4.350 -0.001 0.000 0.296 219 T C -1.114 173.574 174.700 -0.019 0.000 1.000 219 T CA -0.805 61.223 62.100 -0.121 0.000 0.989 219 T CB 1.558 70.368 68.868 -0.096 0.000 1.005 219 T HN 0.672 nan 8.240 nan 0.000 0.442 220 Q N 2.458 122.269 119.800 0.019 0.000 2.256 220 Q HA 0.612 4.952 4.340 -0.001 0.000 0.254 220 Q C -0.775 175.126 176.000 -0.166 0.000 0.916 220 Q CA -0.473 55.307 55.803 -0.039 0.000 0.932 220 Q CB 1.380 30.194 28.738 0.127 0.000 1.207 220 Q HN 0.501 nan 8.270 nan 0.000 0.426 221 L N 2.937 123.957 121.223 -0.339 0.000 2.346 221 L HA 0.604 4.944 4.340 -0.001 0.000 0.274 221 L C -0.962 175.591 176.870 -0.528 0.000 1.007 221 L CA -0.686 54.005 54.840 -0.248 0.000 0.818 221 L CB 1.012 43.032 42.059 -0.065 0.000 1.284 221 L HN 0.546 nan 8.230 nan 0.000 0.424 222 F N 2.303 122.290 119.950 0.061 0.000 2.539 222 F HA 0.468 4.995 4.527 -0.001 0.000 0.318 222 F C -0.064 175.743 175.800 0.011 0.000 1.135 222 F CA -0.762 57.219 58.000 -0.030 0.000 0.915 222 F CB 1.607 40.559 39.000 -0.080 0.000 1.176 222 F HN 0.215 nan 8.300 nan 0.000 0.440 223 F N 0.665 120.716 119.950 0.168 0.000 2.399 223 F HA 1.001 5.529 4.527 0.002 0.000 0.328 223 F C 0.089 175.938 175.800 0.082 0.000 1.084 223 F CA -1.315 56.744 58.000 0.098 0.000 1.053 223 F CB 1.389 40.428 39.000 0.064 0.000 1.209 223 F HN 0.659 nan 8.300 nan 0.000 0.502 224 G N -0.085 108.854 108.800 0.232 0.000 2.402 224 G HA2 0.528 4.487 3.960 -0.001 0.000 0.301 224 G HA3 0.528 4.487 3.960 -0.001 0.000 0.301 224 G C -0.296 174.652 174.900 0.079 0.000 1.615 224 G CA 0.070 45.229 45.100 0.098 0.000 0.889 224 G HN 1.777 nan 8.290 nan 0.000 0.647 225 G N 1.224 110.052 108.800 0.047 0.000 2.602 225 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.310 225 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.310 225 G C 1.446 176.376 174.900 0.049 0.000 1.183 225 G CA 1.277 46.395 45.100 0.031 0.000 0.979 225 G HN 1.481 nan 8.290 nan 0.000 0.545 226 N N 0.235 118.961 118.700 0.043 0.000 2.354 226 N HA -0.006 4.734 4.740 -0.001 0.000 0.179 226 N C 0.409 175.954 175.510 0.058 0.000 1.021 226 N CA 0.490 53.566 53.050 0.043 0.000 0.887 226 N CB -0.101 38.406 38.487 0.032 0.000 0.974 226 N HN 0.386 nan 8.380 nan 0.000 0.437 227 I N 2.617 123.235 120.570 0.080 0.000 2.301 227 I HA 0.064 4.233 4.170 -0.001 0.000 0.292 227 I C 0.901 177.106 176.117 0.146 0.000 1.046 227 I CA -0.113 61.248 61.300 0.102 0.000 1.282 227 I CB 0.333 38.401 38.000 0.113 0.000 1.409 227 I HN 0.022 nan 8.210 nan 0.000 0.484 228 T N 1.555 116.159 114.554 0.083 0.000 2.847 228 T HA 0.160 4.509 4.350 -0.001 0.000 0.279 228 T C 1.359 175.993 174.700 -0.111 0.000 0.984 228 T CA -0.227 61.880 62.100 0.012 0.000 0.988 228 T CB 1.428 70.278 68.868 -0.031 0.000 1.040 228 T HN 0.508 nan 8.240 nan 0.000 0.528 229 S N 0.314 115.687 115.700 -0.545 0.000 2.383 229 S HA -0.126 4.343 4.470 -0.001 0.000 0.229 229 S C 2.282 176.736 174.600 -0.243 0.000 1.030 229 S CA 1.419 59.167 58.200 -0.754 0.000 1.002 229 S CB -1.234 61.304 63.200 -1.103 0.000 0.829 229 S HN 0.927 nan 8.310 nan 0.000 0.467 230 A N 1.236 123.970 122.820 -0.144 0.000 1.969 230 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 230 A C 1.902 179.486 177.584 -0.000 0.000 1.169 230 A CA 1.633 53.652 52.037 -0.030 0.000 0.635 230 A CB -0.685 18.319 19.000 0.007 0.000 0.810 230 A HN 0.586 nan 8.150 nan 0.000 0.445 231 D N -0.360 120.041 120.400 0.001 0.000 2.144 231 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 231 D C 1.997 178.317 176.300 0.032 0.000 0.978 231 D CA 1.328 55.343 54.000 0.026 0.000 0.833 231 D CB -0.531 40.293 40.800 0.039 0.000 0.961 231 D HN 0.446 nan 8.370 nan 0.000 0.470 232 C N 0.695 120.019 119.300 0.039 0.000 2.446 232 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 232 C C 2.635 177.642 174.990 0.028 0.000 1.275 232 C CA -0.019 59.029 59.018 0.051 0.000 1.727 232 C CB -0.776 27.025 27.740 0.102 0.000 2.010 232 C HN 0.319 nan 8.230 nan 0.000 0.486 233 L N 1.286 122.523 121.223 0.023 0.000 2.046 233 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 233 L C 2.416 179.294 176.870 0.013 0.000 1.077 233 L CA 1.847 56.704 54.840 0.029 0.000 0.747 233 L CB -1.279 40.812 42.059 0.054 0.000 0.896 233 L HN 0.411 nan 8.230 nan 0.000 0.432 234 K N -1.216 119.193 120.400 0.017 0.000 2.097 234 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 234 K C 2.361 178.966 176.600 0.008 0.000 1.050 234 K CA 1.377 57.672 56.287 0.013 0.000 0.938 234 K CB -0.185 32.328 32.500 0.021 0.000 0.718 234 K HN 0.145 nan 8.250 nan 0.000 0.442 235 S N 1.007 116.713 115.700 0.011 0.000 2.368 235 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 235 S C 2.379 176.973 174.600 -0.010 0.000 1.030 235 S CA 1.559 59.762 58.200 0.006 0.000 0.999 235 S CB -0.489 62.719 63.200 0.015 0.000 0.844 235 S HN 0.593 nan 8.310 nan 0.000 0.459 236 C N 1.408 120.695 119.300 -0.023 0.000 2.410 236 C HA 0.077 4.537 4.460 -0.001 0.000 0.281 236 C C 2.334 177.264 174.990 -0.100 0.000 1.318 236 C CA 0.426 59.408 59.018 -0.060 0.000 1.776 236 C CB -1.941 25.760 27.740 -0.066 0.000 1.942 236 C HN 0.590 nan 8.230 nan 0.000 0.508 237 L N 0.313 121.498 121.223 -0.064 0.000 2.362 237 L HA 0.001 4.341 4.340 -0.001 0.000 0.219 237 L C 2.656 179.546 176.870 0.032 0.000 1.134 237 L CA 1.168 55.999 54.840 -0.015 0.000 0.807 237 L CB -0.486 41.600 42.059 0.046 0.000 0.927 237 L HN 0.426 nan 8.230 nan 0.000 0.447 238 R N -0.710 119.794 120.500 0.006 0.000 2.468 238 R HA 0.233 4.573 4.340 -0.001 0.000 0.280 238 R C 0.774 177.076 176.300 0.003 0.000 0.963 238 R CA -0.014 56.095 56.100 0.015 0.000 1.083 238 R CB 0.281 30.588 30.300 0.011 0.000 1.200 238 R HN 0.323 nan 8.270 nan 0.000 0.541 239 M N 0.509 120.100 119.600 -0.015 0.000 2.576 239 M HA 0.198 4.677 4.480 -0.001 0.000 0.322 239 M C -0.121 176.166 176.300 -0.021 0.000 1.184 239 M CA -0.440 54.847 55.300 -0.022 0.000 0.967 239 M CB 0.617 33.197 32.600 -0.034 0.000 1.372 239 M HN -0.136 nan 8.290 nan 0.000 0.509 240 R N 1.882 122.385 120.500 0.004 0.000 2.965 240 R HA -0.129 4.211 4.340 -0.001 0.000 0.245 240 R C -2.766 173.536 176.300 0.003 0.000 0.861 240 R CA 0.198 56.319 56.100 0.035 0.000 0.614 240 R CB -1.367 28.956 30.300 0.038 0.000 1.229 240 R HN 0.162 nan 8.270 nan 0.000 0.503 241 P HA 0.204 nan 4.420 nan 0.000 0.281 241 P C -0.346 176.959 177.300 0.008 0.000 1.249 241 P CA -0.377 62.677 63.100 -0.076 0.000 0.810 241 P CB 1.010 32.601 31.700 -0.180 0.000 1.008 242 D N 0.624 121.042 120.400 0.030 0.000 2.201 242 D HA 0.030 4.670 4.640 -0.001 0.000 0.209 242 D C 0.358 176.686 176.300 0.047 0.000 0.961 242 D CA 1.155 55.194 54.000 0.065 0.000 0.861 242 D CB 0.410 41.248 40.800 0.064 0.000 0.997 242 D HN 0.254 nan 8.370 nan 0.000 0.486 243 R N 0.559 121.066 120.500 0.012 0.000 2.599 243 R HA 0.555 4.894 4.340 -0.001 0.000 0.295 243 R C -0.519 175.774 176.300 -0.012 0.000 0.963 243 R CA -0.641 55.463 56.100 0.006 0.000 0.883 243 R CB 1.966 32.262 30.300 -0.006 0.000 1.171 243 R HN -0.041 nan 8.270 nan 0.000 0.450 244 I N 3.867 124.438 120.570 0.002 0.000 2.389 244 I HA 0.410 4.579 4.170 -0.001 0.000 0.288 244 I C 0.087 176.240 176.117 0.059 0.000 0.999 244 I CA -0.366 60.942 61.300 0.013 0.000 1.129 244 I CB 1.468 39.465 38.000 -0.005 0.000 1.288 244 I HN 0.343 nan 8.210 nan 0.000 0.444 245 I N 7.166 127.764 120.570 0.047 0.000 2.330 245 I HA 0.258 4.428 4.170 -0.001 0.000 0.286 245 I C -0.723 175.416 176.117 0.037 0.000 1.025 245 I CA -0.703 60.619 61.300 0.036 0.000 1.197 245 I CB 1.355 39.354 38.000 -0.003 0.000 1.358 245 I HN 0.337 nan 8.210 nan 0.000 0.467 246 L N 6.398 127.646 121.223 0.041 0.000 2.257 246 L HA 0.513 4.853 4.340 -0.001 0.000 0.290 246 L C 1.201 178.061 176.870 -0.017 0.000 1.044 246 L CA 0.267 55.118 54.840 0.018 0.000 0.810 246 L CB 1.283 43.335 42.059 -0.011 0.000 1.193 246 L HN 0.657 nan 8.230 nan 0.000 0.425 247 G N 3.978 112.792 108.800 0.024 0.000 2.553 247 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 247 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 247 G C 0.368 175.266 174.900 -0.004 0.000 1.195 247 G CA 0.812 45.926 45.100 0.024 0.000 0.779 247 G HN 0.645 nan 8.290 nan 0.000 0.577 248 E N -1.286 118.916 120.200 0.004 0.000 2.375 248 E HA 0.368 4.718 4.350 -0.001 0.000 0.280 248 E C -1.644 174.915 176.600 -0.068 0.000 0.972 248 E CA -0.873 55.506 56.400 -0.035 0.000 0.782 248 E CB 1.393 31.112 29.700 0.031 0.000 1.229 248 E HN -0.085 nan 8.360 nan 0.000 0.439 249 L N 3.709 124.855 121.223 -0.127 0.000 2.276 249 L HA 0.416 4.755 4.340 -0.001 0.000 0.286 249 L C 1.115 177.970 176.870 -0.025 0.000 1.061 249 L CA 0.507 55.274 54.840 -0.122 0.000 0.807 249 L CB 0.940 42.877 42.059 -0.203 0.000 1.177 249 L HN 0.704 nan 8.230 nan 0.000 0.429 250 R N 0.900 121.398 120.500 -0.003 0.000 2.302 250 R HA 0.188 4.528 4.340 -0.001 0.000 0.187 250 R C 0.694 177.008 176.300 0.023 0.000 0.904 250 R CA 0.737 56.856 56.100 0.032 0.000 1.105 250 R CB 0.659 30.990 30.300 0.052 0.000 1.239 250 R HN 0.818 nan 8.270 nan 0.000 0.620 251 S N -1.738 113.972 115.700 0.017 0.000 4.244 251 S HA 0.172 4.641 4.470 -0.001 0.000 0.239 251 S C 1.013 175.645 174.600 0.052 0.000 1.097 251 S CA -0.275 57.944 58.200 0.030 0.000 1.376 251 S CB 0.298 63.514 63.200 0.025 0.000 1.691 251 S HN -0.074 nan 8.310 nan 0.000 0.661 252 S N 2.180 117.912 115.700 0.053 0.000 2.440 252 S HA -0.075 4.394 4.470 -0.001 0.000 0.238 252 S C 1.381 176.062 174.600 0.136 0.000 1.010 252 S CA 1.823 60.074 58.200 0.085 0.000 0.972 252 S CB -0.760 62.471 63.200 0.052 0.000 0.774 252 S HN 0.732 nan 8.310 nan 0.000 0.501 253 E N 1.971 122.224 120.200 0.088 0.000 2.409 253 E HA 0.100 4.450 4.350 -0.001 0.000 0.198 253 E C 1.792 178.514 176.600 0.202 0.000 1.024 253 E CA 0.728 57.190 56.400 0.102 0.000 0.861 253 E CB -0.534 29.157 29.700 -0.014 0.000 0.788 253 E HN 0.504 nan 8.360 nan 0.000 0.521 254 A N 0.376 123.328 122.820 0.220 0.000 2.019 254 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 254 A C 1.959 179.869 177.584 0.545 0.000 1.164 254 A CA 1.244 53.490 52.037 0.350 0.000 0.644 254 A CB -0.692 18.439 19.000 0.218 0.000 0.805 254 A HN 0.425 nan 8.150 nan 0.000 0.449 255 Y N 0.930 121.409 120.300 0.298 0.000 2.263 255 Y HA -0.133 4.424 4.550 0.011 0.000 0.292 255 Y C 1.839 177.884 175.900 0.242 0.000 1.130 255 Y CA 1.775 60.034 58.100 0.266 0.000 1.179 255 Y CB 0.007 38.563 38.460 0.160 0.000 0.998 255 Y HN 0.392 nan 8.280 nan 0.000 0.532 256 D N -0.494 120.045 120.400 0.231 0.000 2.183 256 D HA -0.189 4.451 4.640 -0.001 0.000 0.203 256 D C 1.911 178.272 176.300 0.101 0.000 0.969 256 D CA 1.177 55.240 54.000 0.105 0.000 0.842 256 D CB -0.475 40.404 40.800 0.132 0.000 0.957 256 D HN 0.414 nan 8.370 nan 0.000 0.484 257 F N 1.317 121.316 119.950 0.081 0.000 2.134 257 F HA -0.252 4.273 4.527 -0.003 0.000 0.299 257 F C 2.245 178.104 175.800 0.099 0.000 1.097 257 F CA 0.974 59.034 58.000 0.099 0.000 1.264 257 F CB -0.504 38.589 39.000 0.155 0.000 1.001 257 F HN -0.119 nan 8.300 nan 0.000 0.479 258 Y N 1.517 121.736 120.300 -0.135 0.000 2.224 258 Y HA -0.235 4.315 4.550 0.001 0.000 0.289 258 Y C 2.184 177.818 175.900 -0.443 0.000 1.146 258 Y CA 2.073 59.908 58.100 -0.440 0.000 1.182 258 Y CB -0.826 37.282 38.460 -0.588 0.000 0.983 258 Y HN 0.075 nan 8.280 nan 0.000 0.524 259 N N -0.263 118.171 118.700 -0.443 0.000 2.188 259 N HA -0.152 4.588 4.740 -0.001 0.000 0.184 259 N C 2.023 177.330 175.510 -0.338 0.000 1.018 259 N CA 1.490 54.284 53.050 -0.425 0.000 0.858 259 N CB -0.588 37.737 38.487 -0.270 0.000 0.989 259 N HN 0.300 nan 8.380 nan 0.000 0.426 260 V N 1.946 121.697 119.914 -0.271 0.000 2.332 260 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 260 V C 2.361 178.307 176.094 -0.248 0.000 1.055 260 V CA 1.265 63.450 62.300 -0.191 0.000 1.038 260 V CB -0.527 31.215 31.823 -0.136 0.000 0.651 260 V HN 0.249 nan 8.190 nan 0.000 0.450 261 L N -1.111 119.833 121.223 -0.465 0.000 2.131 261 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 261 L C 2.534 179.168 176.870 -0.393 0.000 1.092 261 L CA 1.348 55.928 54.840 -0.434 0.000 0.759 261 L CB -0.719 41.013 42.059 -0.545 0.000 0.903 261 L HN 0.389 nan 8.230 nan 0.000 0.435 262 C N -0.597 118.389 119.300 -0.523 0.000 2.450 262 C HA -0.077 4.382 4.460 -0.001 0.000 0.279 262 C C 2.894 177.714 174.990 -0.284 0.000 1.335 262 C CA 0.986 59.728 59.018 -0.460 0.000 1.749 262 C CB -0.755 26.639 27.740 -0.576 0.000 1.963 262 C HN 0.647 nan 8.230 nan 0.000 0.501 263 S N 0.499 116.057 115.700 -0.236 0.000 2.701 263 S HA 0.257 4.726 4.470 -0.001 0.000 0.220 263 S C 1.146 175.585 174.600 -0.269 0.000 0.954 263 S CA 0.642 58.720 58.200 -0.203 0.000 0.936 263 S CB -0.871 62.255 63.200 -0.123 0.000 0.777 263 S HN 0.959 nan 8.310 nan 0.000 0.518 264 G N 2.470 111.150 108.800 -0.201 0.000 2.306 264 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.274 264 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.274 264 G C -0.028 174.721 174.900 -0.251 0.000 0.890 264 G CA 0.301 45.295 45.100 -0.176 0.000 1.298 264 G HN 0.723 nan 8.290 nan 0.000 0.445 265 H N -0.035 118.990 119.070 -0.074 0.000 2.490 265 H HA 0.266 4.821 4.556 -0.002 0.000 0.354 265 H C 1.559 176.869 175.328 -0.030 0.000 1.365 265 H CA 0.073 56.094 56.048 -0.045 0.000 1.413 265 H CB 0.993 30.732 29.762 -0.038 0.000 1.631 265 H HN 0.279 nan 8.280 nan 0.000 0.607 266 K N 0.192 120.665 120.400 0.122 0.000 2.063 266 K HA -0.063 4.257 4.320 -0.001 0.000 0.208 266 K C 0.486 177.123 176.600 0.061 0.000 1.048 266 K CA 1.420 57.747 56.287 0.067 0.000 0.928 266 K CB -0.075 32.465 32.500 0.067 0.000 0.713 266 K HN 0.752 nan 8.250 nan 0.000 0.442 267 G N -1.987 106.857 108.800 0.073 0.000 2.547 267 G HA2 0.405 4.365 3.960 -0.001 0.000 0.291 267 G HA3 0.405 4.365 3.960 -0.001 0.000 0.291 267 G C -1.462 173.481 174.900 0.072 0.000 1.471 267 G CA -0.321 44.818 45.100 0.066 0.000 0.798 267 G HN 0.188 nan 8.290 nan 0.000 0.504 268 T N -1.489 113.121 114.554 0.094 0.000 2.909 268 T HA 0.755 5.105 4.350 -0.001 0.000 0.299 268 T C -1.144 173.642 174.700 0.142 0.000 1.073 268 T CA -0.892 61.290 62.100 0.136 0.000 0.999 268 T CB 1.945 70.947 68.868 0.224 0.000 1.098 268 T HN 0.550 nan 8.240 nan 0.000 0.477 269 L N 1.870 123.164 121.223 0.118 0.000 2.386 269 L HA 0.844 5.184 4.340 -0.001 0.000 0.271 269 L C 0.200 177.098 176.870 0.047 0.000 0.993 269 L CA -0.339 54.543 54.840 0.071 0.000 0.819 269 L CB 1.488 43.556 42.059 0.015 0.000 1.294 269 L HN 1.137 nan 8.230 nan 0.000 0.414 270 T N 0.857 115.409 114.554 -0.002 0.000 2.792 270 T HA 0.732 5.082 4.350 -0.001 0.000 0.303 270 T C -0.748 173.885 174.700 -0.112 0.000 1.310 270 T CA -0.126 61.910 62.100 -0.106 0.000 1.007 270 T CB 1.882 70.557 68.868 -0.322 0.000 1.335 270 T HN 0.813 nan 8.240 nan 0.000 0.504 271 T N 0.731 115.201 114.554 -0.141 0.000 2.930 271 T HA 0.868 5.218 4.350 -0.001 0.000 0.290 271 T C -1.122 173.469 174.700 -0.182 0.000 1.052 271 T CA -0.807 61.208 62.100 -0.141 0.000 1.017 271 T CB 1.659 70.456 68.868 -0.119 0.000 1.137 271 T HN 0.857 nan 8.240 nan 0.000 0.511 272 L N 0.109 121.209 121.223 -0.206 0.000 2.653 272 L HA 0.583 4.922 4.340 -0.001 0.000 0.257 272 L C -1.950 174.778 176.870 -0.236 0.000 0.969 272 L CA -0.572 54.158 54.840 -0.185 0.000 0.869 272 L CB 1.707 43.665 42.059 -0.169 0.000 1.439 272 L HN 0.931 nan 8.230 nan 0.000 0.414 273 H N 2.876 121.921 119.070 -0.042 0.000 2.705 273 H HA 0.868 5.423 4.556 -0.001 0.000 0.291 273 H C -0.318 174.996 175.328 -0.024 0.000 1.085 273 H CA 0.589 56.627 56.048 -0.017 0.000 1.357 273 H CB 1.228 30.990 29.762 -0.001 0.000 1.419 273 H HN 0.911 nan 8.280 nan 0.000 0.462 274 A N 1.890 124.755 122.820 0.076 0.000 2.612 274 A HA 0.545 4.864 4.320 -0.001 0.000 0.293 274 A C 0.994 178.594 177.584 0.028 0.000 1.075 274 A CA -0.205 51.844 52.037 0.020 0.000 0.680 274 A CB 0.819 19.783 19.000 -0.061 0.000 1.279 274 A HN 0.755 nan 8.150 nan 0.000 0.411 275 G N -0.247 108.499 108.800 -0.091 0.000 2.838 275 G HA2 0.439 4.399 3.960 -0.001 0.000 0.210 275 G HA3 0.439 4.399 3.960 -0.001 0.000 0.210 275 G C 0.529 175.010 174.900 -0.698 0.000 1.153 275 G CA 1.220 46.170 45.100 -0.250 0.000 0.778 275 G HN 1.872 nan 8.290 nan 0.000 0.539 276 S N -2.183 113.238 115.700 -0.465 0.000 2.672 276 S HA 0.489 4.958 4.470 -0.001 0.000 0.271 276 S C 0.709 175.153 174.600 -0.261 0.000 1.171 276 S CA 0.450 58.404 58.200 -0.410 0.000 0.817 276 S CB 1.046 64.096 63.200 -0.250 0.000 1.150 276 S HN -0.029 nan 8.310 nan 0.000 0.478 277 S N 0.014 115.587 115.700 -0.212 0.000 2.368 277 S HA -0.092 4.377 4.470 -0.001 0.000 0.224 277 S C 1.638 176.064 174.600 -0.290 0.000 1.029 277 S CA 1.941 59.960 58.200 -0.303 0.000 0.988 277 S CB -0.729 62.325 63.200 -0.244 0.000 0.838 277 S HN 0.726 nan 8.310 nan 0.000 0.462 278 E N 1.309 121.450 120.200 -0.098 0.000 2.106 278 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 278 E C 1.919 178.527 176.600 0.013 0.000 0.984 278 E CA 1.417 57.840 56.400 0.038 0.000 0.806 278 E CB -0.292 29.434 29.700 0.043 0.000 0.750 278 E HN 0.650 nan 8.360 nan 0.000 0.458 279 E N -0.407 119.756 120.200 -0.063 0.000 2.150 279 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 279 E C 1.955 178.498 176.600 -0.095 0.000 0.985 279 E CA 0.742 57.108 56.400 -0.057 0.000 0.814 279 E CB -0.133 29.520 29.700 -0.078 0.000 0.752 279 E HN 0.344 nan 8.360 nan 0.000 0.466 280 A N 0.817 123.514 122.820 -0.204 0.000 1.908 280 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 280 A C 1.906 179.297 177.584 -0.322 0.000 1.181 280 A CA 1.209 53.062 52.037 -0.308 0.000 0.627 280 A CB -0.820 17.901 19.000 -0.466 0.000 0.818 280 A HN 0.204 nan 8.150 nan 0.000 0.445 281 F N -0.294 119.554 119.950 -0.169 0.000 2.113 281 F HA -0.112 4.413 4.527 -0.002 0.000 0.297 281 F C 2.215 177.923 175.800 -0.154 0.000 1.103 281 F CA 1.154 59.048 58.000 -0.178 0.000 1.248 281 F CB -0.333 38.584 39.000 -0.138 0.000 0.999 281 F HN 0.107 nan 8.300 nan 0.000 0.475 282 I N -0.134 120.515 120.570 0.131 0.000 2.151 282 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 282 I C 2.560 178.751 176.117 0.123 0.000 1.080 282 I CA 1.314 62.721 61.300 0.178 0.000 1.339 282 I CB -0.354 37.752 38.000 0.177 0.000 1.039 282 I HN 0.010 nan 8.210 nan 0.000 0.409 283 R N 1.071 121.583 120.500 0.019 0.000 2.083 283 R HA -0.138 4.201 4.340 -0.001 0.000 0.237 283 R C 2.159 178.407 176.300 -0.087 0.000 1.137 283 R CA 1.647 57.736 56.100 -0.020 0.000 0.951 283 R CB -0.672 29.595 30.300 -0.055 0.000 0.851 283 R HN 0.277 nan 8.270 nan 0.000 0.434 284 L N -0.479 120.602 121.223 -0.238 0.000 2.012 284 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 284 L C 2.487 179.155 176.870 -0.338 0.000 1.073 284 L CA 1.586 56.127 54.840 -0.498 0.000 0.748 284 L CB -0.622 40.756 42.059 -1.135 0.000 0.891 284 L HN 0.330 nan 8.230 nan 0.000 0.431 285 A N -0.169 122.528 122.820 -0.205 0.000 1.898 285 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 285 A C 2.066 179.715 177.584 0.107 0.000 1.181 285 A CA 1.752 53.729 52.037 -0.099 0.000 0.620 285 A CB -0.540 18.133 19.000 -0.545 0.000 0.819 285 A HN 0.411 nan 8.150 nan 0.000 0.442 286 N N -0.222 118.614 118.700 0.227 0.000 2.120 286 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 286 N C 1.738 177.332 175.510 0.140 0.000 1.024 286 N CA 1.747 54.953 53.050 0.259 0.000 0.852 286 N CB -0.426 38.171 38.487 0.184 0.000 1.003 286 N HN 0.568 nan 8.380 nan 0.000 0.424 287 M N -0.121 119.531 119.600 0.087 0.000 2.175 287 M HA -0.032 4.447 4.480 -0.001 0.000 0.264 287 M C 1.965 178.340 176.300 0.124 0.000 1.063 287 M CA 0.980 56.326 55.300 0.077 0.000 1.119 287 M CB -0.087 32.537 32.600 0.041 0.000 1.377 287 M HN -0.014 nan 8.290 nan 0.000 0.415 288 S N 0.072 115.880 115.700 0.180 0.000 2.402 288 S HA -0.080 4.390 4.470 -0.001 0.000 0.229 288 S C 2.049 176.737 174.600 0.146 0.000 1.021 288 S CA 1.255 59.615 58.200 0.267 0.000 0.974 288 S CB -0.185 63.266 63.200 0.417 0.000 0.800 288 S HN 0.385 nan 8.310 nan 0.000 0.484 289 S N 1.843 117.623 115.700 0.134 0.000 2.383 289 S HA -0.078 4.392 4.470 -0.001 0.000 0.227 289 S C 2.088 176.712 174.600 0.041 0.000 1.026 289 S CA 1.229 59.490 58.200 0.102 0.000 0.981 289 S CB -0.294 63.021 63.200 0.192 0.000 0.818 289 S HN 0.758 nan 8.310 nan 0.000 0.472 290 S N 1.013 116.742 115.700 0.048 0.000 2.603 290 S HA 0.058 4.528 4.470 -0.001 0.000 0.229 290 S C 0.233 174.831 174.600 -0.004 0.000 0.972 290 S CA -0.157 58.056 58.200 0.022 0.000 0.935 290 S CB -0.630 62.589 63.200 0.032 0.000 0.769 290 S HN 0.482 nan 8.310 nan 0.000 0.536 291 N N 1.387 120.067 118.700 -0.034 0.000 2.499 291 N HA 0.219 4.958 4.740 -0.001 0.000 0.281 291 N C 1.295 176.715 175.510 -0.151 0.000 1.098 291 N CA 0.263 53.258 53.050 -0.093 0.000 0.979 291 N CB 1.067 39.461 38.487 -0.156 0.000 1.121 291 N HN 0.248 nan 8.380 nan 0.000 0.466 292 S N 2.492 118.126 115.700 -0.111 0.000 2.400 292 S HA -0.221 4.249 4.470 -0.001 0.000 0.232 292 S C 1.745 176.258 174.600 -0.145 0.000 1.025 292 S CA 1.046 59.189 58.200 -0.096 0.000 0.993 292 S CB -0.418 62.751 63.200 -0.052 0.000 0.808 292 S HN 0.647 nan 8.310 nan 0.000 0.478 293 A N 0.836 123.510 122.820 -0.244 0.000 2.168 293 A HA 0.612 4.932 4.320 -0.001 0.000 0.215 293 A C 2.001 179.341 177.584 -0.407 0.000 1.152 293 A CA 0.946 52.811 52.037 -0.287 0.000 0.716 293 A CB -0.684 18.162 19.000 -0.257 0.000 0.794 293 A HN 0.919 nan 8.150 nan 0.000 0.465 294 A N -0.042 122.497 122.820 -0.469 0.000 2.503 294 A HA 0.293 4.612 4.320 -0.001 0.000 0.263 294 A C 1.654 179.168 177.584 -0.116 0.000 1.258 294 A CA 0.348 52.199 52.037 -0.309 0.000 0.936 294 A CB -0.306 18.480 19.000 -0.357 0.000 1.070 294 A HN 0.602 nan 8.150 nan 0.000 0.522 295 R N -0.490 119.952 120.500 -0.096 0.000 2.237 295 R HA 0.071 4.410 4.340 -0.001 0.000 0.219 295 R C 0.200 176.491 176.300 -0.016 0.000 1.080 295 R CA 1.602 57.676 56.100 -0.043 0.000 0.995 295 R CB -0.198 30.078 30.300 -0.039 0.000 0.875 295 R HN 0.240 nan 8.270 nan 0.000 0.462 296 N N 0.427 119.118 118.700 -0.014 0.000 2.282 296 N HA 0.240 4.979 4.740 -0.001 0.000 0.240 296 N C -0.818 174.700 175.510 0.014 0.000 1.182 296 N CA -0.108 52.944 53.050 0.003 0.000 0.874 296 N CB 0.897 39.386 38.487 0.002 0.000 1.126 296 N HN 0.188 nan 8.380 nan 0.000 0.516 297 I N 1.287 121.868 120.570 0.018 0.000 2.359 297 I HA 0.183 4.353 4.170 -0.001 0.000 0.294 297 I C 0.468 176.614 176.117 0.049 0.000 0.987 297 I CA -0.695 60.623 61.300 0.030 0.000 1.225 297 I CB 1.396 39.417 38.000 0.035 0.000 1.366 297 I HN -0.341 nan 8.210 nan 0.000 0.466 298 K N 4.426 124.855 120.400 0.048 0.000 2.489 298 K HA -0.049 4.271 4.320 -0.001 0.000 0.278 298 K C 0.743 177.404 176.600 0.102 0.000 1.000 298 K CA 0.112 56.445 56.287 0.077 0.000 1.012 298 K CB 0.615 33.147 32.500 0.055 0.000 0.903 298 K HN 0.512 nan 8.250 nan 0.000 0.485 299 F N 3.291 123.245 119.950 0.007 0.000 2.202 299 F HA -0.226 4.295 4.527 -0.009 0.000 0.301 299 F C 1.573 177.382 175.800 0.014 0.000 1.082 299 F CA 1.803 59.812 58.000 0.015 0.000 1.313 299 F CB 0.151 39.159 39.000 0.013 0.000 1.024 299 F HN 0.665 nan 8.300 nan 0.000 0.495 300 E N -0.240 120.010 120.200 0.083 0.000 2.051 300 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 300 E C 2.316 178.860 176.600 -0.093 0.000 0.991 300 E CA 1.761 58.158 56.400 -0.005 0.000 0.799 300 E CB -0.453 29.274 29.700 0.045 0.000 0.748 300 E HN 0.297 nan 8.360 nan 0.000 0.449 301 S N 0.688 116.346 115.700 -0.069 0.000 2.382 301 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 301 S C 1.971 176.473 174.600 -0.164 0.000 1.027 301 S CA 0.779 58.926 58.200 -0.088 0.000 0.991 301 S CB -0.221 62.951 63.200 -0.047 0.000 0.823 301 S HN 0.146 nan 8.310 nan 0.000 0.469 302 L N 1.222 122.328 121.223 -0.196 0.000 1.994 302 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 302 L C 2.343 179.110 176.870 -0.172 0.000 1.071 302 L CA 1.018 55.715 54.840 -0.237 0.000 0.745 302 L CB -0.679 41.269 42.059 -0.185 0.000 0.892 302 L HN 0.278 nan 8.230 nan 0.000 0.431 303 I N -0.215 120.193 120.570 -0.270 0.000 2.099 303 I HA -0.266 3.903 4.170 -0.001 0.000 0.239 303 I C 2.692 178.729 176.117 -0.133 0.000 1.066 303 I CA 1.489 62.680 61.300 -0.182 0.000 1.324 303 I CB -0.926 36.913 38.000 -0.269 0.000 1.037 303 I HN 0.351 nan 8.210 nan 0.000 0.401 304 E N 1.042 121.147 120.200 -0.159 0.000 2.097 304 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 304 E C 2.245 178.778 176.600 -0.111 0.000 1.000 304 E CA 1.475 57.792 56.400 -0.138 0.000 0.804 304 E CB -0.735 28.905 29.700 -0.099 0.000 0.740 304 E HN 0.581 nan 8.360 nan 0.000 0.454 305 G N 0.246 108.951 108.800 -0.158 0.000 2.476 305 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 305 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 305 G C 1.544 176.406 174.900 -0.063 0.000 1.164 305 G CA 0.829 45.828 45.100 -0.169 0.000 0.768 305 G HN 0.218 nan 8.290 nan 0.000 0.560 306 F N 1.002 120.930 119.950 -0.036 0.000 2.171 306 F HA 0.048 4.573 4.527 -0.004 0.000 0.300 306 F C 2.794 178.676 175.800 0.137 0.000 1.090 306 F CA 1.419 59.515 58.000 0.160 0.000 1.293 306 F CB 0.004 39.149 39.000 0.242 0.000 1.013 306 F HN 0.035 nan 8.300 nan 0.000 0.486 307 K N 0.014 120.392 120.400 -0.037 0.000 2.147 307 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 307 K C 1.527 178.127 176.600 0.001 0.000 1.049 307 K CA 1.492 57.602 56.287 -0.295 0.000 0.936 307 K CB -0.291 31.900 32.500 -0.515 0.000 0.722 307 K HN 0.189 nan 8.250 nan 0.000 0.446 308 D N 0.856 121.270 120.400 0.024 0.000 2.117 308 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 308 D C 1.798 178.154 176.300 0.093 0.000 0.987 308 D CA 1.168 55.198 54.000 0.049 0.000 0.829 308 D CB 0.033 40.850 40.800 0.029 0.000 0.961 308 D HN 0.162 nan 8.370 nan 0.000 0.460 309 L N -0.020 121.287 121.223 0.140 0.000 2.463 309 L HA 0.108 4.448 4.340 -0.001 0.000 0.219 309 L C 0.463 177.450 176.870 0.196 0.000 1.088 309 L CA -0.048 54.863 54.840 0.118 0.000 0.849 309 L CB 0.569 42.647 42.059 0.031 0.000 1.012 309 L HN -0.095 nan 8.230 nan 0.000 0.468 310 I N 0.863 121.634 120.570 0.335 0.000 2.352 310 I HA 0.028 4.198 4.170 -0.001 0.000 0.290 310 I C 0.620 176.959 176.117 0.370 0.000 1.036 310 I CA 0.372 61.901 61.300 0.382 0.000 1.336 310 I CB 1.012 39.312 38.000 0.501 0.000 1.407 310 I HN 0.137 nan 8.210 nan 0.000 0.497 311 D N 5.991 126.549 120.400 0.264 0.000 2.259 311 D HA 0.109 4.748 4.640 -0.001 0.000 0.216 311 D C 0.553 176.969 176.300 0.194 0.000 0.961 311 D CA 1.100 55.222 54.000 0.202 0.000 0.878 311 D CB 0.604 41.482 40.800 0.130 0.000 1.009 311 D HN 0.512 nan 8.370 nan 0.000 0.490 312 M N -0.006 119.709 119.600 0.192 0.000 2.433 312 M HA 0.529 5.008 4.480 -0.001 0.000 0.290 312 M C -1.525 174.813 176.300 0.063 0.000 1.173 312 M CA -0.692 54.684 55.300 0.127 0.000 0.905 312 M CB 2.997 35.634 32.600 0.062 0.000 1.692 312 M HN -0.327 nan 8.290 nan 0.000 0.462 313 I N 2.859 123.453 120.570 0.040 0.000 2.418 313 I HA 0.513 4.682 4.170 -0.001 0.000 0.287 313 I C -0.884 175.071 176.117 -0.269 0.000 1.008 313 I CA -1.148 60.087 61.300 -0.108 0.000 1.104 313 I CB 2.353 40.250 38.000 -0.173 0.000 1.264 313 I HN 0.510 nan 8.210 nan 0.000 0.438 314 V N 5.440 125.195 119.914 -0.266 0.000 2.328 314 V HA 0.238 4.358 4.120 -0.001 0.000 0.278 314 V C 0.038 176.065 176.094 -0.113 0.000 1.021 314 V CA -0.583 61.556 62.300 -0.268 0.000 0.838 314 V CB 0.928 32.656 31.823 -0.158 0.000 0.999 314 V HN 0.642 nan 8.190 nan 0.000 0.447 315 H N 6.145 125.118 119.070 -0.163 0.000 2.604 315 H HA 0.510 5.066 4.556 -0.001 0.000 0.306 315 H C -0.912 174.300 175.328 -0.194 0.000 1.075 315 H CA -0.522 55.431 56.048 -0.158 0.000 1.357 315 H CB 1.211 30.890 29.762 -0.139 0.000 1.426 315 H HN 0.552 nan 8.280 nan 0.000 0.470 316 I N 5.705 125.809 120.570 -0.777 0.000 2.336 316 I HA 0.043 4.213 4.170 -0.001 0.000 0.292 316 I C 0.423 176.077 176.117 -0.772 0.000 0.991 316 I CA -0.918 60.014 61.300 -0.614 0.000 1.227 316 I CB 1.194 39.011 38.000 -0.304 0.000 1.366 316 I HN 0.656 nan 8.210 nan 0.000 0.466 317 N N 4.656 123.052 118.700 -0.506 0.000 2.322 317 N HA 0.043 4.782 4.740 -0.001 0.000 0.270 317 N C 0.760 176.054 175.510 -0.360 0.000 1.286 317 N CA 0.028 52.834 53.050 -0.406 0.000 0.948 317 N CB 0.265 38.635 38.487 -0.194 0.000 1.164 317 N HN 0.418 nan 8.380 nan 0.000 0.551 318 H N -1.488 117.449 119.070 -0.222 0.000 2.521 318 H HA -0.038 4.517 4.556 -0.001 0.000 0.286 318 H C 0.239 175.394 175.328 -0.288 0.000 1.034 318 H CA 0.982 56.871 56.048 -0.266 0.000 1.278 318 H CB -0.119 29.452 29.762 -0.319 0.000 1.386 318 H HN 0.556 nan 8.280 nan 0.000 0.567 319 H N 0.615 119.712 119.070 0.046 0.000 2.519 319 H HA 0.151 4.706 4.556 -0.000 0.000 0.289 319 H C 0.422 175.737 175.328 -0.022 0.000 1.040 319 H CA -0.188 55.867 56.048 0.011 0.000 1.165 319 H CB 0.299 30.059 29.762 -0.002 0.000 1.462 319 H HN 0.207 nan 8.280 nan 0.000 0.555 320 K N 0.911 121.333 120.400 0.036 0.000 3.117 320 K HA -0.199 4.120 4.320 -0.001 0.000 0.269 320 K C -0.349 176.247 176.600 -0.006 0.000 1.098 320 K CA 0.424 56.737 56.287 0.044 0.000 0.785 320 K CB -1.098 31.464 32.500 0.104 0.000 1.242 320 K HN 0.488 nan 8.250 nan 0.000 0.491 321 Q N -0.275 119.415 119.800 -0.182 0.000 2.394 321 Q HA 0.327 4.667 4.340 -0.001 0.000 0.273 321 Q C -0.656 174.945 176.000 -0.666 0.000 1.089 321 Q CA -0.856 54.678 55.803 -0.448 0.000 0.812 321 Q CB 2.738 31.327 28.738 -0.248 0.000 1.353 321 Q HN 0.333 nan 8.270 nan 0.000 0.438 322 C N 3.021 121.620 119.300 -1.168 0.000 2.624 322 C HA 0.094 4.553 4.460 -0.001 0.000 0.397 322 C C 0.889 175.686 174.990 -0.322 0.000 1.331 322 C CA -0.026 58.530 59.018 -0.770 0.000 1.716 322 C CB -0.781 26.451 27.740 -0.848 0.000 2.452 322 C HN 0.887 nan 8.230 nan 0.000 0.586 323 D N 3.041 123.355 120.400 -0.144 0.000 2.398 323 D HA 0.110 4.750 4.640 -0.001 0.000 0.210 323 D C 0.230 176.560 176.300 0.051 0.000 1.094 323 D CA 0.379 54.366 54.000 -0.022 0.000 0.839 323 D CB 0.074 40.880 40.800 0.011 0.000 0.963 323 D HN 0.762 nan 8.370 nan 0.000 0.506 324 E N -0.405 119.847 120.200 0.086 0.000 2.311 324 E HA 0.301 4.651 4.350 -0.001 0.000 0.281 324 E C -1.946 174.768 176.600 0.191 0.000 0.905 324 E CA -0.645 55.833 56.400 0.129 0.000 0.778 324 E CB 1.719 31.468 29.700 0.082 0.000 1.240 324 E HN -0.001 nan 8.360 nan 0.000 0.410 325 F N 5.678 125.690 119.950 0.104 0.000 2.552 325 F HA 0.293 4.821 4.527 0.000 0.000 0.369 325 F C -1.271 174.626 175.800 0.161 0.000 1.112 325 F CA -0.698 57.387 58.000 0.141 0.000 1.129 325 F CB 0.649 39.740 39.000 0.150 0.000 1.360 325 F HN 0.482 nan 8.300 nan 0.000 0.473 326 Y N 6.750 127.081 120.300 0.051 0.000 2.402 326 Y HA 0.575 5.125 4.550 0.000 0.000 0.333 326 Y C -0.925 175.064 175.900 0.148 0.000 1.076 326 Y CA -0.380 57.781 58.100 0.103 0.000 1.299 326 Y CB 0.477 38.964 38.460 0.045 0.000 1.197 326 Y HN 0.405 nan 8.280 nan 0.000 0.517 327 I N 7.498 127.825 120.570 -0.406 0.000 2.436 327 I HA 0.286 4.456 4.170 -0.001 0.000 0.289 327 I C -0.118 175.608 176.117 -0.652 0.000 1.010 327 I CA -1.021 60.088 61.300 -0.318 0.000 1.098 327 I CB 1.677 39.673 38.000 -0.006 0.000 1.266 327 I HN 0.617 nan 8.210 nan 0.000 0.434 328 K N 0.000 120.120 120.400 -0.466 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.144 56.287 -0.238 0.000 0.838 328 K CB 0.000 32.522 32.500 0.036 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543