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_E 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 0.000 176.630 176.600 0.050 0.000 0.988 21 K CA 0.000 56.317 56.287 0.050 0.000 0.838 21 K CB 0.000 32.528 32.500 0.046 0.000 1.064 22 E N 1.353 121.570 120.200 0.028 0.000 2.478 22 E HA 0.132 4.482 4.350 -0.000 0.000 0.194 22 E C 1.540 178.150 176.600 0.017 0.000 1.045 22 E CA 0.624 57.032 56.400 0.013 0.000 0.868 22 E CB 0.391 30.095 29.700 0.006 0.000 0.885 22 E HN 0.274 nan 8.360 nan 0.000 0.505 23 A N 1.323 124.158 122.820 0.026 0.000 1.968 23 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 23 A C 2.284 179.888 177.584 0.034 0.000 1.169 23 A CA 1.329 53.384 52.037 0.030 0.000 0.638 23 A CB -0.098 18.919 19.000 0.029 0.000 0.812 23 A HN 0.238 nan 8.150 nan 0.000 0.446 24 A N -1.377 121.467 122.820 0.041 0.000 2.081 24 A HA 0.317 4.637 4.320 -0.000 0.000 0.214 24 A C 1.910 179.506 177.584 0.019 0.000 1.158 24 A CA 0.947 53.014 52.037 0.050 0.000 0.724 24 A CB -0.268 18.787 19.000 0.092 0.000 0.826 24 A HN 0.389 nan 8.150 nan 0.000 0.463 25 L N 0.076 121.294 121.223 -0.009 0.000 2.068 25 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 25 L C 1.975 178.762 176.870 -0.138 0.000 1.076 25 L CA 1.443 56.215 54.840 -0.112 0.000 0.753 25 L CB -0.666 41.341 42.059 -0.087 0.000 0.910 25 L HN 0.294 nan 8.230 nan 0.000 0.439 26 N N -0.129 118.528 118.700 -0.072 0.000 2.069 26 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 26 N C -0.736 174.782 175.510 0.014 0.000 1.031 26 N CA 1.923 54.934 53.050 -0.066 0.000 0.852 26 N CB -1.372 37.147 38.487 0.055 0.000 1.018 26 N HN 0.262 nan 8.380 nan 0.000 0.423 27 P HA -0.115 nan 4.420 nan 0.000 0.216 27 P C 1.780 179.117 177.300 0.061 0.000 1.153 27 P CA 0.748 63.925 63.100 0.128 0.000 0.858 27 P CB -0.034 31.720 31.700 0.090 0.000 0.789 28 L N -0.471 120.717 121.223 -0.059 0.000 2.056 28 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 28 L C 2.340 179.172 176.870 -0.064 0.000 1.078 28 L CA 1.790 56.568 54.840 -0.103 0.000 0.749 28 L CB -0.823 41.095 42.059 -0.235 0.000 0.901 28 L HN -0.233 nan 8.230 nan 0.000 0.433 29 R N -1.457 118.947 120.500 -0.161 0.000 2.081 29 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 29 R C 2.209 178.426 176.300 -0.139 0.000 1.131 29 R CA 1.916 57.897 56.100 -0.198 0.000 0.960 29 R CB -0.637 29.459 30.300 -0.340 0.000 0.856 29 R HN 0.560 nan 8.270 nan 0.000 0.436 30 H N -0.445 118.631 119.070 0.009 0.000 2.363 30 H HA 0.036 4.592 4.556 -0.000 0.000 0.301 30 H C 2.074 177.418 175.328 0.027 0.000 1.074 30 H CA 1.052 57.108 56.048 0.013 0.000 1.354 30 H CB 0.035 29.805 29.762 0.013 0.000 1.397 30 H HN 0.290 nan 8.280 nan 0.000 0.516 31 A N 0.270 123.206 122.820 0.194 0.000 1.930 31 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 31 A C 2.280 179.940 177.584 0.127 0.000 1.175 31 A CA 1.927 54.078 52.037 0.190 0.000 0.627 31 A CB -0.795 18.384 19.000 0.299 0.000 0.815 31 A HN 0.380 nan 8.150 nan 0.000 0.443 32 T N -0.414 114.262 114.554 0.203 0.000 2.737 32 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 32 T C 1.907 176.633 174.700 0.043 0.000 1.038 32 T CA 1.637 63.851 62.100 0.191 0.000 1.144 32 T CB -0.233 68.788 68.868 0.255 0.000 0.866 32 T HN 0.627 nan 8.240 nan 0.000 0.434 33 E N 1.579 121.798 120.200 0.031 0.000 2.058 33 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 33 E C 2.185 178.750 176.600 -0.057 0.000 0.997 33 E CA 1.503 57.904 56.400 0.002 0.000 0.801 33 E CB -0.302 29.410 29.700 0.021 0.000 0.746 33 E HN 0.555 nan 8.360 nan 0.000 0.450 34 E N -0.719 119.434 120.200 -0.078 0.000 2.097 34 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 34 E C 1.684 178.108 176.600 -0.293 0.000 1.000 34 E CA 1.290 57.602 56.400 -0.148 0.000 0.804 34 E CB -0.018 29.602 29.700 -0.134 0.000 0.740 34 E HN 0.256 nan 8.360 nan 0.000 0.454 35 L N -1.040 119.883 121.223 -0.501 0.000 2.189 35 L HA 0.054 4.394 4.340 -0.000 0.000 0.199 35 L C 1.598 178.078 176.870 -0.651 0.000 1.074 35 L CA 1.491 55.722 54.840 -1.015 0.000 0.783 35 L CB -0.392 40.613 42.059 -1.756 0.000 0.955 35 L HN 0.148 nan 8.230 nan 0.000 0.460 36 F N -1.738 118.207 119.950 -0.009 0.000 2.688 36 F HA 0.301 4.828 4.527 0.000 0.000 0.310 36 F C 1.971 177.852 175.800 0.135 0.000 1.098 36 F CA 0.170 58.311 58.000 0.235 0.000 1.228 36 F CB -0.287 38.776 39.000 0.104 0.000 1.042 36 F HN 0.011 nan 8.300 nan 0.000 0.557 37 G N 0.481 109.340 108.800 0.098 0.000 2.469 37 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 37 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 37 G C 1.343 176.189 174.900 -0.089 0.000 1.150 37 G CA 1.293 46.396 45.100 0.006 0.000 0.763 37 G HN 0.180 nan 8.290 nan 0.000 0.561 38 D N 0.109 120.341 120.400 -0.280 0.000 2.219 38 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 38 D C 2.054 178.040 176.300 -0.525 0.000 0.970 38 D CA 0.568 54.275 54.000 -0.488 0.000 0.851 38 D CB -0.203 40.140 40.800 -0.761 0.000 0.943 38 D HN 0.478 nan 8.370 nan 0.000 0.488 39 F N -0.144 119.781 119.950 -0.043 0.000 2.446 39 F HA 0.164 4.691 4.527 0.000 0.000 0.292 39 F C 2.209 178.000 175.800 -0.014 0.000 1.096 39 F CA 0.058 58.019 58.000 -0.066 0.000 1.438 39 F CB -0.200 38.802 39.000 0.004 0.000 1.107 39 F HN -0.155 nan 8.300 nan 0.000 0.546 40 L N 0.126 121.453 121.223 0.172 0.000 2.376 40 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 40 L C 1.890 178.786 176.870 0.044 0.000 1.133 40 L CA 1.096 56.000 54.840 0.107 0.000 0.816 40 L CB -0.397 41.728 42.059 0.110 0.000 0.933 40 L HN 0.072 nan 8.230 nan 0.000 0.449 41 K N -0.484 119.919 120.400 0.006 0.000 2.418 41 K HA 0.099 4.418 4.320 -0.000 0.000 0.195 41 K C 0.623 177.215 176.600 -0.013 0.000 1.035 41 K CA 0.086 56.363 56.287 -0.017 0.000 1.003 41 K CB 0.148 32.620 32.500 -0.048 0.000 0.793 41 K HN 0.228 nan 8.250 nan 0.000 0.494 42 M N 1.646 121.244 119.600 -0.002 0.000 2.249 42 M HA -0.010 4.470 4.480 -0.000 0.000 0.340 42 M C -0.087 176.229 176.300 0.026 0.000 1.166 42 M CA 0.823 56.132 55.300 0.014 0.000 1.115 42 M CB 0.503 33.126 32.600 0.038 0.000 1.606 42 M HN 0.001 nan 8.290 nan 0.000 0.448 43 E N 1.470 121.686 120.200 0.027 0.000 2.248 43 E HA 0.244 4.594 4.350 -0.000 0.000 0.272 43 E C -0.466 176.154 176.600 0.033 0.000 1.008 43 E CA -0.603 55.811 56.400 0.024 0.000 0.856 43 E CB 0.721 30.431 29.700 0.018 0.000 1.120 43 E HN 0.605 nan 8.360 nan 0.000 0.397 44 N N 0.604 119.321 118.700 0.029 0.000 2.738 44 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 44 N C -1.147 174.379 175.510 0.026 0.000 1.047 44 N CA 0.806 53.874 53.050 0.030 0.000 0.707 44 N CB -1.655 36.853 38.487 0.034 0.000 0.937 44 N HN 0.433 nan 8.380 nan 0.000 0.545 45 I N -5.841 114.744 120.570 0.025 0.000 2.693 45 I HA 0.700 4.869 4.170 -0.000 0.000 0.303 45 I C 0.983 177.100 176.117 0.001 0.000 1.025 45 I CA -0.781 60.527 61.300 0.014 0.000 1.086 45 I CB 2.355 40.380 38.000 0.042 0.000 1.268 45 I HN -0.041 nan 8.210 nan 0.000 0.440 46 T N 0.858 115.392 114.554 -0.033 0.000 2.954 46 T HA 0.294 4.643 4.350 -0.000 0.000 0.252 46 T C -0.085 174.601 174.700 -0.022 0.000 0.983 46 T CA 0.370 62.454 62.100 -0.027 0.000 0.941 46 T CB 0.031 68.874 68.868 -0.041 0.000 1.141 46 T HN 0.773 nan 8.240 nan 0.000 0.500 47 E N 0.241 120.414 120.200 -0.045 0.000 2.335 47 E HA 0.581 4.931 4.350 -0.000 0.000 0.280 47 E C -1.830 174.816 176.600 0.076 0.000 0.918 47 E CA -0.528 55.881 56.400 0.015 0.000 0.765 47 E CB 1.544 31.255 29.700 0.018 0.000 1.218 47 E HN 0.322 nan 8.360 nan 0.000 0.425 48 I N 3.226 123.850 120.570 0.091 0.000 2.418 48 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 48 I C -0.872 175.301 176.117 0.093 0.000 1.008 48 I CA -0.811 60.539 61.300 0.083 0.000 1.104 48 I CB 1.568 39.537 38.000 -0.052 0.000 1.264 48 I HN 0.460 nan 8.210 nan 0.000 0.438 49 C N 5.216 124.653 119.300 0.228 0.000 2.455 49 C HA 0.529 4.989 4.460 -0.000 0.000 0.320 49 C C -0.701 174.456 174.990 0.279 0.000 1.226 49 C CA -0.767 58.378 59.018 0.211 0.000 1.569 49 C CB 1.441 29.295 27.740 0.190 0.000 2.200 49 C HN 0.632 nan 8.230 nan 0.000 0.491 50 Y N 1.918 122.294 120.300 0.127 0.000 2.350 50 Y HA 0.385 4.934 4.550 -0.000 0.000 0.338 50 Y C 0.531 176.520 175.900 0.148 0.000 0.961 50 Y CA -0.277 57.941 58.100 0.197 0.000 1.100 50 Y CB 1.088 39.744 38.460 0.326 0.000 1.179 50 Y HN 0.791 nan 8.280 nan 0.000 0.454 51 N N 3.109 121.588 118.700 -0.367 0.000 2.214 51 N HA 0.236 4.976 4.740 -0.000 0.000 0.214 51 N C 0.540 175.868 175.510 -0.305 0.000 1.132 51 N CA 0.334 53.235 53.050 -0.248 0.000 0.856 51 N CB 0.903 39.276 38.487 -0.190 0.000 1.020 51 N HN 0.971 nan 8.380 nan 0.000 0.509 52 G N 2.459 110.890 108.800 -0.615 0.000 2.182 52 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 52 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 52 G C -0.101 174.707 174.900 -0.154 0.000 1.042 52 G CA 0.283 45.268 45.100 -0.191 0.000 0.775 52 G HN 0.571 nan 8.290 nan 0.000 0.501 53 N N -0.973 117.539 118.700 -0.313 0.000 2.545 53 N HA 0.196 4.936 4.740 -0.000 0.000 0.283 53 N C 0.695 176.159 175.510 -0.077 0.000 1.596 53 N CA -0.146 52.839 53.050 -0.108 0.000 0.862 53 N CB 0.195 38.637 38.487 -0.075 0.000 1.422 53 N HN 0.191 nan 8.380 nan 0.000 0.489 54 K N -0.542 119.853 120.400 -0.008 0.000 3.230 54 K HA -0.091 4.229 4.320 -0.000 0.000 0.285 54 K C -0.948 175.614 176.600 -0.062 0.000 1.196 54 K CA 0.564 56.881 56.287 0.050 0.000 0.838 54 K CB -2.437 30.079 32.500 0.027 0.000 1.262 54 K HN 0.355 nan 8.250 nan 0.000 0.492 55 V N 0.842 120.687 119.914 -0.116 0.000 2.525 55 V HA 0.325 4.445 4.120 -0.000 0.000 0.299 55 V C 0.238 176.254 176.094 -0.130 0.000 1.034 55 V CA -1.027 61.156 62.300 -0.195 0.000 0.863 55 V CB 2.368 34.033 31.823 -0.263 0.000 0.999 55 V HN -0.016 nan 8.190 nan 0.000 0.423 56 V N 4.092 123.904 119.914 -0.169 0.000 2.364 56 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 56 V C -0.700 175.320 176.094 -0.123 0.000 1.036 56 V CA -0.419 61.800 62.300 -0.134 0.000 0.880 56 V CB 0.952 32.387 31.823 -0.647 0.000 0.991 56 V HN 0.875 nan 8.190 nan 0.000 0.460 57 W N 3.845 125.187 121.300 0.070 0.000 2.361 57 W HA 0.612 5.272 4.660 0.000 0.000 0.309 57 W C -0.349 176.386 176.519 0.360 0.000 1.122 57 W CA -0.514 56.965 57.345 0.224 0.000 1.208 57 W CB 1.518 31.046 29.460 0.113 0.000 1.246 57 W HN 0.277 nan 8.180 nan 0.000 0.490 58 V N 5.752 126.031 119.914 0.609 0.000 2.417 58 V HA 0.298 4.417 4.120 -0.000 0.000 0.291 58 V C -0.543 175.691 176.094 0.232 0.000 1.024 58 V CA -1.093 61.446 62.300 0.398 0.000 0.861 58 V CB 1.281 33.336 31.823 0.386 0.000 0.985 58 V HN 0.298 nan 8.190 nan 0.000 0.436 59 L N 6.564 127.662 121.223 -0.208 0.000 2.257 59 L HA 0.482 4.822 4.340 -0.000 0.000 0.290 59 L C 0.198 176.883 176.870 -0.309 0.000 1.044 59 L CA 0.269 54.672 54.840 -0.728 0.000 0.810 59 L CB 0.537 41.705 42.059 -1.485 0.000 1.193 59 L HN 0.552 nan 8.230 nan 0.000 0.425 60 K N 3.255 123.532 120.400 -0.205 0.000 2.107 60 K HA 0.233 4.553 4.320 -0.000 0.000 0.251 60 K C 0.782 177.326 176.600 -0.092 0.000 1.012 60 K CA -0.621 55.618 56.287 -0.080 0.000 0.920 60 K CB 0.643 33.136 32.500 -0.012 0.000 1.033 60 K HN 0.531 nan 8.250 nan 0.000 0.478 61 N N 1.604 120.284 118.700 -0.034 0.000 2.223 61 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 61 N C 1.036 176.541 175.510 -0.008 0.000 1.016 61 N CA 1.234 54.275 53.050 -0.014 0.000 0.863 61 N CB -0.389 38.109 38.487 0.018 0.000 0.983 61 N HN 0.555 nan 8.380 nan 0.000 0.429 62 N N -0.214 118.482 118.700 -0.006 0.000 2.571 62 N HA 0.024 4.763 4.740 -0.000 0.000 0.189 62 N C 0.979 176.485 175.510 -0.006 0.000 1.154 62 N CA 0.977 54.031 53.050 0.006 0.000 0.907 62 N CB -0.363 38.132 38.487 0.013 0.000 0.977 62 N HN 0.185 nan 8.380 nan 0.000 0.449 63 G N -0.949 107.819 108.800 -0.053 0.000 2.141 63 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 63 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 63 G C -0.451 174.386 174.900 -0.104 0.000 0.982 63 G CA 0.155 45.202 45.100 -0.088 0.000 0.662 63 G HN 0.599 nan 8.290 nan 0.000 0.527 64 E N -0.311 119.841 120.200 -0.079 0.000 2.227 64 E HA 0.425 4.775 4.350 -0.000 0.000 0.282 64 E C -0.400 176.183 176.600 -0.028 0.000 1.015 64 E CA -1.061 55.337 56.400 -0.002 0.000 0.823 64 E CB 0.557 30.286 29.700 0.048 0.000 1.081 64 E HN 0.281 nan 8.360 nan 0.000 0.396 65 W N 3.075 124.455 121.300 0.133 0.000 2.322 65 W HA 0.180 4.839 4.660 -0.001 0.000 0.307 65 W C 0.360 177.031 176.519 0.253 0.000 1.220 65 W CA -0.280 57.205 57.345 0.233 0.000 1.210 65 W CB 0.878 30.490 29.460 0.254 0.000 1.223 65 W HN 0.383 nan 8.180 nan 0.000 0.511 66 Q N 5.999 126.071 119.800 0.453 0.000 2.341 66 Q HA 0.350 4.690 4.340 -0.000 0.000 0.268 66 Q C -2.419 173.492 176.000 -0.148 0.000 1.013 66 Q CA -2.277 53.587 55.803 0.103 0.000 0.798 66 Q CB 2.112 30.867 28.738 0.029 0.000 1.253 66 Q HN 0.076 nan 8.270 nan 0.000 0.457 67 P HA 0.252 nan 4.420 nan 0.000 0.292 67 P C -1.282 175.511 177.300 -0.845 0.000 1.287 67 P CA -0.135 62.296 63.100 -1.116 0.000 0.800 67 P CB 0.458 31.231 31.700 -1.545 0.000 0.945 68 F N 1.117 120.823 119.950 -0.406 0.000 2.460 68 F HA 0.253 4.780 4.527 -0.000 0.000 0.341 68 F C 0.786 176.468 175.800 -0.197 0.000 1.130 68 F CA -0.636 57.267 58.000 -0.162 0.000 0.962 68 F CB 1.253 40.319 39.000 0.110 0.000 1.171 68 F HN 0.220 nan 8.300 nan 0.000 0.436 69 D N 2.325 122.712 120.400 -0.022 0.000 2.390 69 D HA 0.314 4.954 4.640 -0.000 0.000 0.249 69 D C 0.361 176.657 176.300 -0.007 0.000 1.144 69 D CA 0.079 54.048 54.000 -0.053 0.000 0.880 69 D CB 1.110 41.876 40.800 -0.056 0.000 1.182 69 D HN 0.357 nan 8.370 nan 0.000 0.451 70 V N 1.762 121.619 119.914 -0.095 0.000 3.078 70 V HA 0.331 4.451 4.120 -0.000 0.000 0.344 70 V C 1.570 177.610 176.094 -0.090 0.000 1.409 70 V CA -0.536 61.673 62.300 -0.153 0.000 1.146 70 V CB 0.025 31.503 31.823 -0.576 0.000 1.126 70 V HN 0.553 nan 8.190 nan 0.000 0.513 71 R N 2.265 122.745 120.500 -0.033 0.000 2.148 71 R HA -0.113 4.226 4.340 -0.000 0.000 0.227 71 R C 1.783 178.103 176.300 0.032 0.000 1.103 71 R CA 2.068 58.175 56.100 0.012 0.000 0.983 71 R CB 0.009 30.314 30.300 0.007 0.000 0.874 71 R HN 0.794 nan 8.270 nan 0.000 0.451 72 D N -0.265 120.151 120.400 0.026 0.000 2.349 72 D HA -0.082 4.558 4.640 -0.000 0.000 0.224 72 D C -0.167 176.162 176.300 0.048 0.000 1.029 72 D CA 0.257 54.276 54.000 0.032 0.000 0.879 72 D CB -0.036 40.778 40.800 0.023 0.000 0.906 72 D HN 0.122 nan 8.370 nan 0.000 0.528 73 R N 1.182 121.727 120.500 0.076 0.000 2.229 73 R HA 0.204 4.544 4.340 -0.000 0.000 0.328 73 R C 1.193 177.569 176.300 0.126 0.000 1.009 73 R CA -0.426 55.743 56.100 0.115 0.000 0.864 73 R CB 1.792 32.215 30.300 0.204 0.000 1.085 73 R HN -0.025 nan 8.270 nan 0.000 0.453 74 K N 2.823 123.263 120.400 0.068 0.000 2.209 74 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 74 K C 1.638 178.249 176.600 0.019 0.000 1.048 74 K CA 1.526 57.837 56.287 0.039 0.000 0.940 74 K CB 0.044 32.550 32.500 0.010 0.000 0.729 74 K HN 0.695 nan 8.250 nan 0.000 0.451 75 A N 0.719 123.542 122.820 0.005 0.000 1.978 75 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 75 A C 0.628 178.061 177.584 -0.251 0.000 1.170 75 A CA 0.929 52.888 52.037 -0.129 0.000 0.636 75 A CB -0.397 18.498 19.000 -0.176 0.000 0.810 75 A HN 0.254 nan 8.150 nan 0.000 0.448 76 F N 1.316 121.198 119.950 -0.114 0.000 2.406 76 F HA 0.377 4.904 4.527 -0.001 0.000 0.358 76 F C 0.899 176.670 175.800 -0.048 0.000 1.161 76 F CA 0.329 58.252 58.000 -0.128 0.000 1.185 76 F CB 0.554 39.486 39.000 -0.113 0.000 1.421 76 F HN 0.184 nan 8.300 nan 0.000 0.576 77 S N 2.426 118.145 115.700 0.031 0.000 2.667 77 S HA 0.468 4.938 4.470 -0.000 0.000 0.292 77 S C 0.619 175.251 174.600 0.054 0.000 1.126 77 S CA -0.941 57.295 58.200 0.060 0.000 0.881 77 S CB 1.466 64.683 63.200 0.029 0.000 1.132 77 S HN 0.533 nan 8.310 nan 0.000 0.492 78 L N 1.515 122.785 121.223 0.078 0.000 2.042 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 78 L C 2.803 179.716 176.870 0.070 0.000 1.076 78 L CA 2.188 57.080 54.840 0.087 0.000 0.749 78 L CB -0.599 41.510 42.059 0.083 0.000 0.893 78 L HN 1.014 nan 8.230 nan 0.000 0.432 79 S N -1.120 114.611 115.700 0.051 0.000 2.406 79 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 79 S C 2.023 176.660 174.600 0.062 0.000 1.020 79 S CA 0.192 58.424 58.200 0.053 0.000 0.965 79 S CB -0.233 62.985 63.200 0.029 0.000 0.798 79 S HN 0.362 nan 8.310 nan 0.000 0.488 80 R N 1.171 121.681 120.500 0.016 0.000 2.073 80 R HA 0.242 4.582 4.340 -0.000 0.000 0.229 80 R C 2.338 178.653 176.300 0.025 0.000 1.120 80 R CA 0.873 56.971 56.100 -0.003 0.000 0.967 80 R CB -1.131 29.099 30.300 -0.116 0.000 0.862 80 R HN 0.449 nan 8.270 nan 0.000 0.436 81 L N 0.086 121.296 121.223 -0.022 0.000 2.083 81 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 81 L C 2.479 179.457 176.870 0.181 0.000 1.083 81 L CA 1.001 55.860 54.840 0.032 0.000 0.752 81 L CB -0.327 41.745 42.059 0.022 0.000 0.899 81 L HN 0.085 nan 8.230 nan 0.000 0.433 82 M N -0.968 118.719 119.600 0.145 0.000 2.254 82 M HA -0.177 4.303 4.480 -0.000 0.000 0.265 82 M C 2.199 178.585 176.300 0.144 0.000 1.066 82 M CA 1.646 57.029 55.300 0.138 0.000 1.123 82 M CB -0.417 32.250 32.600 0.111 0.000 1.388 82 M HN 0.211 nan 8.290 nan 0.000 0.425 83 H N -0.940 118.174 119.070 0.073 0.000 2.357 83 H HA -0.175 4.381 4.556 0.000 0.000 0.301 83 H C 1.734 177.113 175.328 0.084 0.000 1.082 83 H CA 2.377 58.461 56.048 0.061 0.000 1.342 83 H CB -0.487 29.301 29.762 0.043 0.000 1.389 83 H HN 0.412 nan 8.280 nan 0.000 0.511 84 F N 0.950 120.865 119.950 -0.060 0.000 2.126 84 F HA -0.148 4.378 4.527 -0.000 0.000 0.299 84 F C 2.450 178.217 175.800 -0.055 0.000 1.096 84 F CA 1.712 59.660 58.000 -0.087 0.000 1.255 84 F CB -0.920 38.062 39.000 -0.030 0.000 0.997 84 F HN 0.267 nan 8.300 nan 0.000 0.479 85 A N 0.919 123.692 122.820 -0.079 0.000 1.883 85 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 85 A C 2.349 179.822 177.584 -0.184 0.000 1.186 85 A CA 1.895 53.844 52.037 -0.146 0.000 0.624 85 A CB -0.778 18.260 19.000 0.064 0.000 0.822 85 A HN 0.505 nan 8.150 nan 0.000 0.444 86 R N -1.249 119.171 120.500 -0.133 0.000 2.092 86 R HA -0.097 4.242 4.340 -0.000 0.000 0.231 86 R C 2.226 178.425 176.300 -0.167 0.000 1.119 86 R CA 1.345 57.377 56.100 -0.113 0.000 0.970 86 R CB -0.693 29.570 30.300 -0.061 0.000 0.864 86 R HN 0.603 nan 8.270 nan 0.000 0.440 87 C N -0.311 118.818 119.300 -0.285 0.000 2.429 87 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 87 C C 2.983 177.849 174.990 -0.207 0.000 1.262 87 C CA 0.273 59.131 59.018 -0.265 0.000 1.733 87 C CB -0.845 26.683 27.740 -0.355 0.000 2.010 87 C HN 0.677 nan 8.230 nan 0.000 0.483 88 C N 0.922 120.014 119.300 -0.348 0.000 2.425 88 C HA -0.000 4.460 4.460 -0.000 0.000 0.277 88 C C 3.048 177.994 174.990 -0.073 0.000 1.280 88 C CA 1.357 60.213 59.018 -0.270 0.000 1.744 88 C CB -1.408 26.014 27.740 -0.530 0.000 1.989 88 C HN 0.624 nan 8.230 nan 0.000 0.491 89 A N -0.394 122.370 122.820 -0.093 0.000 1.873 89 A HA -0.093 4.226 4.320 -0.000 0.000 0.215 89 A C 2.396 179.970 177.584 -0.016 0.000 1.186 89 A CA 2.225 54.238 52.037 -0.041 0.000 0.616 89 A CB -1.060 17.918 19.000 -0.038 0.000 0.823 89 A HN 0.577 nan 8.150 nan 0.000 0.442 90 S N -1.046 114.649 115.700 -0.010 0.000 2.399 90 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 90 S C 1.601 176.233 174.600 0.053 0.000 1.022 90 S CA 1.335 59.541 58.200 0.011 0.000 0.983 90 S CB -0.497 62.707 63.200 0.006 0.000 0.803 90 S HN 0.622 nan 8.310 nan 0.000 0.480 91 F N 2.308 122.210 119.950 -0.080 0.000 2.161 91 F HA -0.046 4.481 4.527 0.000 0.000 0.300 91 F C 1.441 177.207 175.800 -0.056 0.000 1.089 91 F CA 1.256 59.213 58.000 -0.071 0.000 1.282 91 F CB -0.038 38.909 39.000 -0.088 0.000 1.010 91 F HN -0.044 nan 8.300 nan 0.000 0.485 92 K N 1.141 121.388 120.400 -0.256 0.000 2.576 92 K HA 0.085 4.405 4.320 -0.000 0.000 0.209 92 K C 0.139 176.644 176.600 -0.159 0.000 1.049 92 K CA -0.098 55.994 56.287 -0.325 0.000 1.140 92 K CB -0.039 32.313 32.500 -0.247 0.000 0.871 92 K HN 0.170 nan 8.250 nan 0.000 0.479 93 K N 0.749 121.086 120.400 -0.106 0.000 3.012 93 K HA -0.224 4.096 4.320 -0.000 0.000 0.259 93 K C -0.261 176.319 176.600 -0.034 0.000 0.989 93 K CA 1.063 57.317 56.287 -0.054 0.000 0.728 93 K CB -1.258 31.210 32.500 -0.053 0.000 1.260 93 K HN 0.343 nan 8.250 nan 0.000 0.480 94 K N -0.289 120.093 120.400 -0.031 0.000 2.313 94 K HA 0.476 4.796 4.320 -0.000 0.000 0.235 94 K C 0.178 176.775 176.600 -0.006 0.000 1.035 94 K CA -0.647 55.632 56.287 -0.015 0.000 0.868 94 K CB 1.830 34.320 32.500 -0.016 0.000 1.232 94 K HN 0.053 nan 8.250 nan 0.000 0.459 95 T N 0.401 114.958 114.554 0.005 0.000 2.893 95 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 95 T C -1.384 173.328 174.700 0.019 0.000 1.028 95 T CA -0.736 61.373 62.100 0.014 0.000 0.995 95 T CB 0.732 69.615 68.868 0.025 0.000 1.051 95 T HN 0.499 nan 8.240 nan 0.000 0.470 96 I N 3.670 124.253 120.570 0.023 0.000 2.582 96 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 96 I C -1.705 174.441 176.117 0.048 0.000 1.066 96 I CA -0.515 60.802 61.300 0.028 0.000 1.053 96 I CB 1.779 39.787 38.000 0.014 0.000 1.241 96 I HN 0.965 nan 8.210 nan 0.000 0.421 97 D N 2.790 123.221 120.400 0.051 0.000 2.692 97 D HA 0.222 4.862 4.640 -0.000 0.000 0.290 97 D C -1.083 175.190 176.300 -0.046 0.000 1.281 97 D CA -0.702 53.341 54.000 0.072 0.000 0.804 97 D CB 0.721 41.643 40.800 0.203 0.000 1.331 97 D HN 0.382 nan 8.370 nan 0.000 0.432 98 N N -0.985 117.562 118.700 -0.254 0.000 2.362 98 N HA 0.204 4.944 4.740 -0.000 0.000 0.211 98 N C -0.526 174.444 175.510 -0.901 0.000 1.170 98 N CA 0.186 52.889 53.050 -0.580 0.000 0.828 98 N CB 0.078 38.163 38.487 -0.671 0.000 1.034 98 N HN 0.298 nan 8.380 nan 0.000 0.475 99 Y N -0.372 119.941 120.300 0.022 0.000 3.034 99 Y HA 0.305 4.854 4.550 -0.001 0.000 0.139 99 Y C 1.726 177.635 175.900 0.016 0.000 0.876 99 Y CA -0.548 57.563 58.100 0.018 0.000 1.866 99 Y CB 0.189 38.659 38.460 0.017 0.000 1.273 99 Y HN -0.118 nan 8.280 nan 0.000 0.317 100 E N 0.453 120.765 120.200 0.187 0.000 2.385 100 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 100 E C -0.353 176.285 176.600 0.064 0.000 1.013 100 E CA 0.556 57.015 56.400 0.099 0.000 0.866 100 E CB 0.015 29.766 29.700 0.084 0.000 0.832 100 E HN 0.432 nan 8.360 nan 0.000 0.500 101 N N 1.239 119.977 118.700 0.064 0.000 2.696 101 N HA 0.118 4.858 4.740 -0.000 0.000 0.308 101 N C -2.208 173.317 175.510 0.024 0.000 1.915 101 N CA -0.875 52.199 53.050 0.041 0.000 0.906 101 N CB 1.315 39.829 38.487 0.045 0.000 1.284 101 N HN 0.058 nan 8.380 nan 0.000 0.488 102 P HA 0.130 nan 4.420 nan 0.000 0.245 102 P C 0.242 177.547 177.300 0.009 0.000 1.212 102 P CA 0.461 63.557 63.100 -0.007 0.000 0.774 102 P CB 0.633 32.315 31.700 -0.031 0.000 0.999 103 I N 0.567 121.146 120.570 0.016 0.000 2.406 103 I HA 0.368 4.537 4.170 -0.000 0.000 0.290 103 I C -0.409 175.723 176.117 0.025 0.000 0.999 103 I CA -1.154 60.159 61.300 0.021 0.000 1.124 103 I CB 2.083 40.094 38.000 0.018 0.000 1.289 103 I HN -0.227 nan 8.210 nan 0.000 0.441 104 L N 5.443 126.684 121.223 0.030 0.000 2.410 104 L HA 0.572 4.911 4.340 -0.000 0.000 0.270 104 L C -0.819 176.071 176.870 0.032 0.000 0.983 104 L CA 0.148 55.004 54.840 0.026 0.000 0.822 104 L CB 2.178 44.249 42.059 0.019 0.000 1.285 104 L HN 0.498 nan 8.230 nan 0.000 0.409 105 S N 2.936 118.654 115.700 0.030 0.000 2.530 105 S HA 0.815 5.285 4.470 -0.000 0.000 0.322 105 S C -0.513 174.103 174.600 0.027 0.000 1.085 105 S CA -0.479 57.742 58.200 0.036 0.000 1.096 105 S CB 1.434 64.660 63.200 0.043 0.000 0.988 105 S HN 0.752 nan 8.310 nan 0.000 0.466 106 S N 2.612 118.330 115.700 0.030 0.000 2.973 106 S HA 0.677 5.147 4.470 -0.000 0.000 0.317 106 S C -1.700 172.934 174.600 0.056 0.000 1.196 106 S CA -0.775 57.440 58.200 0.025 0.000 0.894 106 S CB 0.887 64.096 63.200 0.015 0.000 1.292 106 S HN 0.692 nan 8.310 nan 0.000 0.614 107 N N 0.085 118.851 118.700 0.109 0.000 2.284 107 N HA 0.565 5.304 4.740 -0.000 0.000 0.289 107 N C -1.238 174.407 175.510 0.224 0.000 1.179 107 N CA -0.684 52.467 53.050 0.168 0.000 0.774 107 N CB 1.085 39.685 38.487 0.188 0.000 1.548 107 N HN 0.438 nan 8.380 nan 0.000 0.473 108 L N 0.663 121.967 121.223 0.135 0.000 2.479 108 L HA 0.336 4.675 4.340 -0.000 0.000 0.248 108 L C 1.629 178.455 176.870 -0.073 0.000 1.205 108 L CA -0.361 54.503 54.840 0.040 0.000 0.817 108 L CB 0.319 42.425 42.059 0.078 0.000 1.162 108 L HN 0.775 nan 8.230 nan 0.000 0.486 109 A N 0.606 123.249 122.820 -0.294 0.000 1.908 109 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 109 A C 1.583 179.074 177.584 -0.155 0.000 1.181 109 A CA 1.706 53.461 52.037 -0.470 0.000 0.627 109 A CB -0.505 18.252 19.000 -0.404 0.000 0.818 109 A HN 0.835 nan 8.150 nan 0.000 0.445 110 N N -1.049 117.610 118.700 -0.068 0.000 2.383 110 N HA 0.212 4.952 4.740 -0.000 0.000 0.192 110 N C 1.085 176.606 175.510 0.018 0.000 1.141 110 N CA 1.089 54.127 53.050 -0.019 0.000 0.851 110 N CB 0.546 39.022 38.487 -0.019 0.000 0.976 110 N HN 0.683 nan 8.380 nan 0.000 0.465 111 G N 0.516 109.351 108.800 0.057 0.000 2.213 111 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 111 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 111 G C -0.122 174.816 174.900 0.063 0.000 0.992 111 G CA -0.099 45.044 45.100 0.072 0.000 0.632 111 G HN 0.444 nan 8.290 nan 0.000 0.511 112 E N 1.680 121.915 120.200 0.058 0.000 2.414 112 E HA 0.260 4.610 4.350 -0.000 0.000 0.263 112 E C 0.258 176.899 176.600 0.069 0.000 1.000 112 E CA -0.171 56.263 56.400 0.057 0.000 0.914 112 E CB 0.933 30.664 29.700 0.051 0.000 0.948 112 E HN 0.498 nan 8.360 nan 0.000 0.444 113 R N 1.269 121.807 120.500 0.063 0.000 2.537 113 R HA 0.262 4.602 4.340 -0.000 0.000 0.280 113 R C -0.530 175.811 176.300 0.069 0.000 1.058 113 R CA -0.190 55.949 56.100 0.065 0.000 1.057 113 R CB 0.809 31.146 30.300 0.062 0.000 0.973 113 R HN 0.378 nan 8.270 nan 0.000 0.438 114 V N 2.952 122.910 119.914 0.073 0.000 2.531 114 V HA 0.213 4.333 4.120 -0.000 0.000 0.301 114 V C -0.687 175.451 176.094 0.072 0.000 1.034 114 V CA -0.928 61.421 62.300 0.083 0.000 0.865 114 V CB 1.645 33.531 31.823 0.106 0.000 0.995 114 V HN 0.605 nan 8.190 nan 0.000 0.424 115 Q N 4.165 124.011 119.800 0.076 0.000 2.347 115 Q HA 0.693 5.033 4.340 -0.000 0.000 0.262 115 Q C -1.226 174.828 176.000 0.090 0.000 0.980 115 Q CA -0.071 55.774 55.803 0.069 0.000 0.867 115 Q CB 1.409 30.181 28.738 0.058 0.000 1.242 115 Q HN 0.763 nan 8.270 nan 0.000 0.453 116 I N 3.828 124.448 120.570 0.085 0.000 2.465 116 I HA 0.558 4.728 4.170 -0.000 0.000 0.291 116 I C -0.838 175.325 176.117 0.077 0.000 1.014 116 I CA -1.287 60.077 61.300 0.107 0.000 1.093 116 I CB 1.992 40.064 38.000 0.120 0.000 1.267 116 I HN 0.275 nan 8.210 nan 0.000 0.431 117 V N 6.666 126.629 119.914 0.082 0.000 2.588 117 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 117 V C -0.088 176.041 176.094 0.058 0.000 1.042 117 V CA -0.514 61.819 62.300 0.054 0.000 0.877 117 V CB 2.126 33.971 31.823 0.037 0.000 0.996 117 V HN 0.518 nan 8.190 nan 0.000 0.425 118 L N 1.641 122.883 121.223 0.033 0.000 2.286 118 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 118 L C 0.603 177.467 176.870 -0.011 0.000 1.012 118 L CA -0.728 54.124 54.840 0.020 0.000 0.818 118 L CB 1.887 43.948 42.059 0.004 0.000 1.337 118 L HN 0.641 nan 8.230 nan 0.000 0.438 119 S N 0.995 116.682 115.700 -0.023 0.000 2.560 119 S HA 0.143 4.613 4.470 -0.000 0.000 0.284 119 S C -1.805 172.737 174.600 -0.098 0.000 1.327 119 S CA -0.792 57.380 58.200 -0.048 0.000 1.055 119 S CB 0.535 63.708 63.200 -0.044 0.000 0.868 119 S HN 0.443 nan 8.310 nan 0.000 0.506 120 P HA 0.182 nan 4.420 nan 0.000 0.258 120 P C 0.761 178.043 177.300 -0.030 0.000 1.416 120 P CA -0.057 63.012 63.100 -0.051 0.000 0.927 120 P CB 0.078 31.750 31.700 -0.048 0.000 1.444 121 V N -0.558 119.340 119.914 -0.027 0.000 2.788 121 V HA -0.038 4.082 4.120 -0.000 0.000 0.251 121 V C 1.628 177.714 176.094 -0.013 0.000 1.068 121 V CA 1.761 64.052 62.300 -0.016 0.000 1.090 121 V CB -1.216 30.600 31.823 -0.010 0.000 0.710 121 V HN 0.295 nan 8.190 nan 0.000 0.467 122 T N -2.778 111.770 114.554 -0.009 0.000 2.788 122 T HA 0.311 4.661 4.350 -0.000 0.000 0.280 122 T C 1.101 175.795 174.700 -0.011 0.000 0.984 122 T CA 0.198 62.294 62.100 -0.007 0.000 0.972 122 T CB 1.816 70.689 68.868 0.009 0.000 1.039 122 T HN -0.130 nan 8.240 nan 0.000 0.530 123 V N 1.209 121.116 119.914 -0.012 0.000 2.515 123 V HA 0.038 4.158 4.120 -0.000 0.000 0.250 123 V C 0.519 176.609 176.094 -0.007 0.000 1.058 123 V CA 2.194 64.487 62.300 -0.013 0.000 1.064 123 V CB -1.383 30.429 31.823 -0.018 0.000 0.675 123 V HN 1.128 nan 8.190 nan 0.000 0.461 124 N N -3.417 115.282 118.700 -0.001 0.000 3.020 124 N HA 0.205 4.945 4.740 -0.000 0.000 0.248 124 N C 0.122 175.636 175.510 0.007 0.000 1.480 124 N CA -0.167 52.884 53.050 0.002 0.000 0.874 124 N CB 0.186 38.676 38.487 0.006 0.000 1.433 124 N HN -0.234 nan 8.380 nan 0.000 0.530 125 D N -0.405 120.000 120.400 0.008 0.000 2.244 125 D HA -0.206 4.433 4.640 -0.000 0.000 0.197 125 D C -0.011 176.307 176.300 0.030 0.000 1.006 125 D CA 1.674 55.682 54.000 0.013 0.000 0.888 125 D CB 0.184 40.995 40.800 0.019 0.000 0.912 125 D HN 0.710 nan 8.370 nan 0.000 0.452 126 E N -1.307 118.918 120.200 0.040 0.000 2.624 126 E HA 0.114 4.464 4.350 -0.000 0.000 0.210 126 E C -0.449 176.202 176.600 0.084 0.000 0.997 126 E CA -0.051 56.387 56.400 0.063 0.000 0.999 126 E CB 1.041 30.777 29.700 0.059 0.000 1.040 126 E HN -0.047 nan 8.360 nan 0.000 0.469 127 T N 1.599 116.194 114.554 0.069 0.000 2.772 127 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 127 T C -0.157 174.605 174.700 0.104 0.000 0.994 127 T CA -0.318 61.829 62.100 0.078 0.000 0.951 127 T CB 1.016 69.905 68.868 0.035 0.000 0.933 127 T HN 0.016 nan 8.240 nan 0.000 0.447 128 I N 2.362 123.038 120.570 0.177 0.000 2.436 128 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 128 I C 0.212 176.484 176.117 0.259 0.000 1.010 128 I CA -0.737 60.691 61.300 0.212 0.000 1.098 128 I CB 1.965 40.121 38.000 0.259 0.000 1.266 128 I HN 0.493 nan 8.210 nan 0.000 0.434 129 S N 7.329 123.138 115.700 0.182 0.000 2.457 129 S HA 0.704 5.174 4.470 -0.000 0.000 0.289 129 S C -0.695 174.031 174.600 0.210 0.000 1.163 129 S CA -0.362 57.936 58.200 0.164 0.000 1.078 129 S CB 0.369 63.613 63.200 0.073 0.000 0.987 129 S HN 0.443 nan 8.310 nan 0.000 0.482 130 I N 3.798 124.522 120.570 0.256 0.000 2.466 130 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 130 I C -0.578 175.615 176.117 0.127 0.000 1.026 130 I CA -0.357 61.077 61.300 0.223 0.000 1.078 130 I CB 2.373 40.553 38.000 0.300 0.000 1.249 130 I HN 0.483 nan 8.210 nan 0.000 0.429 131 S N 6.982 122.736 115.700 0.090 0.000 2.659 131 S HA 0.622 5.092 4.470 -0.000 0.000 0.312 131 S C -0.436 174.191 174.600 0.045 0.000 1.114 131 S CA -0.456 57.785 58.200 0.068 0.000 1.063 131 S CB 0.999 64.245 63.200 0.077 0.000 0.996 131 S HN 0.342 nan 8.310 nan 0.000 0.478 132 I N 2.948 123.521 120.570 0.005 0.000 2.339 132 I HA 0.475 4.644 4.170 -0.000 0.000 0.290 132 I C 0.097 176.235 176.117 0.034 0.000 0.994 132 I CA -0.836 60.465 61.300 0.002 0.000 1.191 132 I CB 1.165 39.118 38.000 -0.078 0.000 1.343 132 I HN 0.319 nan 8.210 nan 0.000 0.458 133 R N 7.485 128.014 120.500 0.049 0.000 2.202 133 R HA 0.398 4.738 4.340 -0.000 0.000 0.334 133 R C -0.977 175.350 176.300 0.045 0.000 1.036 133 R CA -0.335 55.797 56.100 0.053 0.000 0.878 133 R CB 0.330 30.668 30.300 0.063 0.000 1.067 133 R HN 0.452 nan 8.270 nan 0.000 0.457 134 I N 8.119 128.712 120.570 0.038 0.000 2.301 134 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 134 I C -1.914 174.225 176.117 0.036 0.000 1.046 134 I CA -2.701 58.620 61.300 0.035 0.000 1.282 134 I CB 0.859 38.877 38.000 0.030 0.000 1.409 134 I HN 0.541 nan 8.210 nan 0.000 0.484 135 P HA 0.086 nan 4.420 nan 0.000 0.271 135 P C -0.255 177.064 177.300 0.032 0.000 1.216 135 P CA -0.300 62.822 63.100 0.037 0.000 0.776 135 P CB 0.572 32.293 31.700 0.034 0.000 0.881 136 S N 1.959 117.683 115.700 0.040 0.000 2.411 136 S HA 0.149 4.619 4.470 -0.000 0.000 0.304 136 S C 0.927 175.536 174.600 0.016 0.000 1.098 136 S CA -0.688 57.535 58.200 0.037 0.000 1.068 136 S CB 0.002 63.246 63.200 0.073 0.000 1.032 136 S HN 0.434 nan 8.310 nan 0.000 0.511 137 K N 1.164 121.557 120.400 -0.011 0.000 2.426 137 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 137 K C 0.801 177.354 176.600 -0.080 0.000 1.028 137 K CA -0.020 56.248 56.287 -0.032 0.000 1.047 137 K CB -0.325 32.160 32.500 -0.025 0.000 0.821 137 K HN 0.564 nan 8.250 nan 0.000 0.513 138 T N 2.009 116.489 114.554 -0.124 0.000 2.901 138 T HA 0.071 4.421 4.350 -0.000 0.000 0.301 138 T C -0.475 174.032 174.700 -0.322 0.000 1.012 138 T CA -0.017 61.924 62.100 -0.265 0.000 1.135 138 T CB 0.635 69.272 68.868 -0.385 0.000 0.936 138 T HN 0.123 nan 8.240 nan 0.000 0.539 139 T N 5.970 120.318 114.554 -0.344 0.000 2.756 139 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 139 T C -0.912 173.609 174.700 -0.299 0.000 0.985 139 T CA -0.234 61.730 62.100 -0.226 0.000 0.955 139 T CB 0.088 68.877 68.868 -0.131 0.000 0.930 139 T HN 0.574 nan 8.240 nan 0.000 0.451 140 Y N 3.860 124.168 120.300 0.014 0.000 2.352 140 Y HA 0.410 4.960 4.550 -0.001 0.000 0.326 140 Y C -1.691 174.301 175.900 0.154 0.000 1.166 140 Y CA -2.474 55.619 58.100 -0.013 0.000 1.182 140 Y CB 0.942 39.354 38.460 -0.080 0.000 1.216 140 Y HN 0.434 nan 8.280 nan 0.000 0.474 141 P HA -0.034 nan 4.420 nan 0.000 0.274 141 P C 0.325 177.905 177.300 0.466 0.000 1.237 141 P CA 0.033 63.318 63.100 0.307 0.000 0.793 141 P CB 0.927 32.767 31.700 0.234 0.000 0.977 142 H N 1.470 120.715 119.070 0.291 0.000 2.423 142 H HA -0.102 4.453 4.556 -0.000 0.000 0.297 142 H C 1.606 177.192 175.328 0.430 0.000 1.075 142 H CA 2.166 58.440 56.048 0.377 0.000 1.342 142 H CB -0.038 29.914 29.762 0.317 0.000 1.395 142 H HN 0.448 nan 8.280 nan 0.000 0.530 143 S N 0.169 116.067 115.700 0.331 0.000 2.383 143 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 143 S C 2.117 176.830 174.600 0.188 0.000 1.030 143 S CA 1.258 59.598 58.200 0.233 0.000 1.002 143 S CB -1.192 62.141 63.200 0.223 0.000 0.829 143 S HN 0.443 nan 8.310 nan 0.000 0.467 144 F N 1.537 121.541 119.950 0.090 0.000 2.171 144 F HA 0.091 4.618 4.527 -0.001 0.000 0.300 144 F C 1.729 177.453 175.800 -0.126 0.000 1.090 144 F CA 0.852 58.834 58.000 -0.031 0.000 1.293 144 F CB -0.413 38.547 39.000 -0.066 0.000 1.013 144 F HN 0.151 nan 8.300 nan 0.000 0.486 145 F N 0.930 120.851 119.950 -0.048 0.000 2.113 145 F HA -0.155 4.372 4.527 0.000 0.000 0.297 145 F C 2.475 178.218 175.800 -0.095 0.000 1.103 145 F CA 1.840 59.747 58.000 -0.156 0.000 1.248 145 F CB -0.759 38.099 39.000 -0.238 0.000 0.999 145 F HN -0.040 nan 8.300 nan 0.000 0.475 146 E N 0.005 120.270 120.200 0.109 0.000 2.085 146 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 146 E C 2.014 178.652 176.600 0.063 0.000 0.994 146 E CA 1.571 58.071 56.400 0.167 0.000 0.801 146 E CB -0.239 29.523 29.700 0.104 0.000 0.743 146 E HN 0.543 nan 8.360 nan 0.000 0.453 147 E N 0.174 120.343 120.200 -0.052 0.000 2.208 147 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 147 E C 1.792 178.278 176.600 -0.190 0.000 0.988 147 E CA 0.491 56.825 56.400 -0.111 0.000 0.828 147 E CB 0.200 29.822 29.700 -0.130 0.000 0.763 147 E HN 0.126 nan 8.360 nan 0.000 0.478 148 Q N -0.538 119.077 119.800 -0.308 0.000 2.403 148 Q HA 0.070 4.410 4.340 -0.000 0.000 0.203 148 Q C 0.778 176.699 176.000 -0.131 0.000 0.932 148 Q CA 0.685 56.298 55.803 -0.315 0.000 0.945 148 Q CB 1.086 29.494 28.738 -0.550 0.000 1.045 148 Q HN 0.366 nan 8.270 nan 0.000 0.511 149 G N 1.335 110.115 108.800 -0.033 0.000 2.212 149 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.255 149 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.255 149 G C 0.270 175.196 174.900 0.044 0.000 1.062 149 G CA 0.306 45.421 45.100 0.024 0.000 0.815 149 G HN 0.436 nan 8.290 nan 0.000 0.497 150 F N -0.004 119.906 119.950 -0.067 0.000 2.171 150 F HA 0.041 4.567 4.527 -0.001 0.000 0.300 150 F C 2.094 177.735 175.800 -0.265 0.000 1.090 150 F CA 2.026 59.915 58.000 -0.185 0.000 1.293 150 F CB 0.059 38.925 39.000 -0.224 0.000 1.013 150 F HN 0.311 nan 8.300 nan 0.000 0.486 151 Y N -0.865 119.518 120.300 0.138 0.000 2.457 151 Y HA 0.148 4.697 4.550 -0.000 0.000 0.263 151 Y C 1.602 177.491 175.900 -0.018 0.000 1.164 151 Y CA -0.128 57.998 58.100 0.044 0.000 1.274 151 Y CB -0.732 37.802 38.460 0.122 0.000 1.097 151 Y HN -0.004 nan 8.280 nan 0.000 0.523 152 N N 0.295 119.046 118.700 0.085 0.000 2.309 152 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 152 N C 1.458 176.975 175.510 0.012 0.000 1.018 152 N CA 1.023 54.100 53.050 0.045 0.000 0.876 152 N CB -0.209 38.291 38.487 0.022 0.000 0.972 152 N HN 0.348 nan 8.380 nan 0.000 0.434 153 L N -0.037 121.175 121.223 -0.018 0.000 2.291 153 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 153 L C 0.290 177.163 176.870 0.005 0.000 1.120 153 L CA 0.217 55.046 54.840 -0.017 0.000 0.799 153 L CB -0.343 41.691 42.059 -0.043 0.000 0.925 153 L HN 0.076 nan 8.230 nan 0.000 0.446 154 L N 1.217 122.453 121.223 0.022 0.000 2.416 154 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 154 L C 1.338 178.226 176.870 0.031 0.000 1.161 154 L CA -0.463 54.403 54.840 0.043 0.000 0.845 154 L CB 0.560 42.666 42.059 0.079 0.000 1.119 154 L HN 0.184 nan 8.230 nan 0.000 0.464 155 D N 1.933 122.352 120.400 0.031 0.000 2.123 155 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 155 D C 0.804 177.111 176.300 0.011 0.000 0.976 155 D CA 1.285 55.297 54.000 0.021 0.000 0.831 155 D CB -0.377 40.438 40.800 0.024 0.000 0.974 155 D HN 0.750 nan 8.370 nan 0.000 0.469 156 N N 0.167 118.877 118.700 0.016 0.000 2.802 156 N HA 0.050 4.790 4.740 -0.000 0.000 0.288 156 N C 1.153 176.628 175.510 -0.058 0.000 1.268 156 N CA -0.443 52.599 53.050 -0.013 0.000 1.035 156 N CB 0.719 39.209 38.487 0.005 0.000 1.353 156 N HN 0.072 nan 8.380 nan 0.000 0.522 157 K N 0.954 121.330 120.400 -0.041 0.000 1.985 157 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 157 K C 1.531 178.043 176.600 -0.146 0.000 1.047 157 K CA 1.472 57.729 56.287 -0.051 0.000 0.932 157 K CB 0.074 32.572 32.500 -0.003 0.000 0.716 157 K HN 0.173 nan 8.250 nan 0.000 0.439 158 E N 0.603 120.729 120.200 -0.123 0.000 2.152 158 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 158 E C 1.907 178.394 176.600 -0.187 0.000 0.983 158 E CA 1.178 57.489 56.400 -0.149 0.000 0.818 158 E CB 0.187 29.830 29.700 -0.095 0.000 0.758 158 E HN 0.361 nan 8.360 nan 0.000 0.467 159 Q N -0.848 118.850 119.800 -0.170 0.000 2.297 159 Q HA -0.002 4.338 4.340 -0.000 0.000 0.204 159 Q C 1.976 177.801 176.000 -0.290 0.000 0.962 159 Q CA 0.966 56.664 55.803 -0.174 0.000 0.879 159 Q CB 0.056 28.728 28.738 -0.111 0.000 0.947 159 Q HN 0.280 nan 8.270 nan 0.000 0.462 160 A N 1.005 123.553 122.820 -0.454 0.000 1.872 160 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 160 A C 2.008 179.123 177.584 -0.781 0.000 1.187 160 A CA 0.854 52.310 52.037 -0.969 0.000 0.614 160 A CB -0.457 17.879 19.000 -1.107 0.000 0.826 160 A HN 0.255 nan 8.150 nan 0.000 0.442 161 I N -0.050 120.131 120.570 -0.647 0.000 2.286 161 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 161 I C 2.575 178.453 176.117 -0.399 0.000 1.115 161 I CA 1.403 62.346 61.300 -0.594 0.000 1.392 161 I CB -0.239 37.438 38.000 -0.538 0.000 1.065 161 I HN 0.196 nan 8.210 nan 0.000 0.418 162 S N 0.625 116.139 115.700 -0.309 0.000 2.383 162 S HA -0.083 4.386 4.470 -0.000 0.000 0.227 162 S C 2.241 176.724 174.600 -0.196 0.000 1.026 162 S CA 1.209 59.273 58.200 -0.227 0.000 0.981 162 S CB -0.251 62.851 63.200 -0.163 0.000 0.818 162 S HN 0.538 nan 8.310 nan 0.000 0.472 163 A N 1.494 124.207 122.820 -0.178 0.000 1.929 163 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 163 A C 1.982 179.559 177.584 -0.012 0.000 1.176 163 A CA 0.841 52.844 52.037 -0.056 0.000 0.628 163 A CB -0.458 18.563 19.000 0.036 0.000 0.816 163 A HN 0.378 nan 8.150 nan 0.000 0.444 164 I N 0.037 120.572 120.570 -0.059 0.000 2.202 164 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 164 I C 2.246 178.144 176.117 -0.365 0.000 1.091 164 I CA 1.677 62.937 61.300 -0.067 0.000 1.368 164 I CB -0.959 37.037 38.000 -0.006 0.000 1.058 164 I HN 0.375 nan 8.210 nan 0.000 0.410 165 K N 0.301 120.350 120.400 -0.584 0.000 2.021 165 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 165 K C 1.707 178.123 176.600 -0.306 0.000 1.047 165 K CA 1.525 57.336 56.287 -0.794 0.000 0.943 165 K CB -0.079 31.939 32.500 -0.803 0.000 0.725 165 K HN 0.208 nan 8.250 nan 0.000 0.439 166 D N -0.018 120.264 120.400 -0.196 0.000 2.137 166 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 166 D C 1.913 178.186 176.300 -0.044 0.000 0.970 166 D CA 1.132 55.077 54.000 -0.091 0.000 0.837 166 D CB -0.358 40.395 40.800 -0.078 0.000 0.981 166 D HN 0.284 nan 8.370 nan 0.000 0.475 167 G N 0.745 109.522 108.800 -0.038 0.000 2.440 167 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 167 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 167 G C 1.575 176.492 174.900 0.029 0.000 1.154 167 G CA 0.409 45.515 45.100 0.010 0.000 0.767 167 G HN 0.259 nan 8.290 nan 0.000 0.552 168 I N 1.168 121.753 120.570 0.025 0.000 2.761 168 I HA -0.005 4.165 4.170 -0.000 0.000 0.261 168 I C 3.084 179.244 176.117 0.072 0.000 1.198 168 I CA 0.542 61.878 61.300 0.059 0.000 1.482 168 I CB -0.006 38.045 38.000 0.084 0.000 1.100 168 I HN 0.241 nan 8.210 nan 0.000 0.445 169 A N 1.300 124.154 122.820 0.057 0.000 1.897 169 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 169 A C 2.185 179.798 177.584 0.048 0.000 1.181 169 A CA 1.107 53.182 52.037 0.064 0.000 0.620 169 A CB -0.341 18.689 19.000 0.049 0.000 0.821 169 A HN 0.241 nan 8.150 nan 0.000 0.443 170 I N -0.857 119.733 120.570 0.033 0.000 2.353 170 I HA 0.062 4.232 4.170 -0.000 0.000 0.248 170 I C 1.336 177.475 176.117 0.036 0.000 1.119 170 I CA 1.638 62.955 61.300 0.029 0.000 1.417 170 I CB -1.809 36.203 38.000 0.019 0.000 1.078 170 I HN 0.508 nan 8.210 nan 0.000 0.421 171 G N 2.430 111.256 108.800 0.043 0.000 2.730 171 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.644 171 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.644 171 G C -0.444 174.485 174.900 0.049 0.000 1.168 171 G CA -0.741 44.388 45.100 0.048 0.000 1.240 171 G HN 0.227 nan 8.290 nan 0.000 0.551 172 K N 0.774 121.210 120.400 0.060 0.000 2.395 172 K HA 0.490 4.810 4.320 -0.000 0.000 0.247 172 K C -0.511 176.141 176.600 0.087 0.000 0.973 172 K CA -1.250 55.079 56.287 0.070 0.000 0.828 172 K CB 1.455 34.000 32.500 0.075 0.000 1.272 172 K HN 0.288 nan 8.250 nan 0.000 0.439 173 N N 1.871 120.633 118.700 0.103 0.000 2.406 173 N HA 0.144 4.884 4.740 -0.000 0.000 0.251 173 N C -1.020 174.583 175.510 0.155 0.000 1.069 173 N CA -0.176 52.956 53.050 0.136 0.000 0.947 173 N CB 1.352 39.924 38.487 0.141 0.000 1.111 173 N HN 0.293 nan 8.380 nan 0.000 0.497 174 V N 3.445 123.443 119.914 0.140 0.000 2.604 174 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 174 V C -0.583 175.563 176.094 0.087 0.000 1.043 174 V CA -0.777 61.587 62.300 0.107 0.000 0.888 174 V CB 1.387 33.263 31.823 0.089 0.000 0.995 174 V HN 0.438 nan 8.190 nan 0.000 0.429 175 I N 5.991 126.581 120.570 0.035 0.000 2.404 175 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 175 I C -0.659 175.432 176.117 -0.043 0.000 0.992 175 I CA -0.997 60.288 61.300 -0.025 0.000 1.149 175 I CB 2.098 40.046 38.000 -0.087 0.000 1.315 175 I HN 0.370 nan 8.210 nan 0.000 0.446 176 V N 5.538 125.435 119.914 -0.028 0.000 2.347 176 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 176 V C 0.115 176.164 176.094 -0.077 0.000 1.021 176 V CA -0.505 61.790 62.300 -0.009 0.000 0.847 176 V CB 1.033 32.918 31.823 0.103 0.000 0.990 176 V HN 0.975 nan 8.190 nan 0.000 0.444 177 C N 2.706 121.950 119.300 -0.092 0.000 2.630 177 C HA 1.116 5.576 4.460 -0.000 0.000 0.346 177 C C 0.449 175.360 174.990 -0.132 0.000 1.245 177 C CA -0.103 58.857 59.018 -0.096 0.000 1.804 177 C CB 0.975 28.681 27.740 -0.057 0.000 2.279 177 C HN 1.380 nan 8.230 nan 0.000 0.498 178 G N -0.248 108.487 108.800 -0.110 0.000 2.341 178 G HA2 0.557 4.517 3.960 -0.000 0.000 0.293 178 G HA3 0.557 4.517 3.960 -0.000 0.000 0.293 178 G C -0.468 174.398 174.900 -0.055 0.000 1.298 178 G CA -0.053 44.938 45.100 -0.181 0.000 0.868 178 G HN 1.583 nan 8.290 nan 0.000 0.540 179 G N -1.174 107.619 108.800 -0.010 0.000 2.588 179 G HA2 0.568 4.527 3.960 -0.000 0.000 0.281 179 G HA3 0.568 4.527 3.960 -0.000 0.000 0.281 179 G C 0.324 175.334 174.900 0.184 0.000 1.236 179 G CA 0.460 45.673 45.100 0.187 0.000 0.969 179 G HN 1.038 nan 8.290 nan 0.000 0.504 180 T N -0.198 114.513 114.554 0.262 0.000 2.888 180 T HA 0.401 4.751 4.350 -0.000 0.000 0.301 180 T C 1.481 176.260 174.700 0.132 0.000 1.001 180 T CA 1.243 63.471 62.100 0.213 0.000 1.147 180 T CB 0.891 69.866 68.868 0.179 0.000 0.931 180 T HN 1.809 nan 8.240 nan 0.000 0.541 181 G N 2.269 111.129 108.800 0.100 0.000 2.176 181 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 181 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 181 G C 1.176 176.119 174.900 0.071 0.000 0.979 181 G CA 0.666 45.811 45.100 0.075 0.000 0.641 181 G HN 1.053 nan 8.290 nan 0.000 0.530 182 S N 0.019 115.751 115.700 0.054 0.000 2.515 182 S HA 0.375 4.844 4.470 -0.000 0.000 0.231 182 S C 2.079 176.721 174.600 0.070 0.000 0.987 182 S CA 1.343 59.556 58.200 0.022 0.000 0.936 182 S CB -0.081 63.073 63.200 -0.077 0.000 0.766 182 S HN 2.403 nan 8.310 nan 0.000 0.528 183 G N 1.547 110.404 108.800 0.094 0.000 2.248 183 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.252 183 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.252 183 G C 0.513 175.511 174.900 0.164 0.000 1.085 183 G CA 0.323 45.519 45.100 0.160 0.000 0.845 183 G HN 0.524 nan 8.290 nan 0.000 0.494 184 K N -0.748 119.700 120.400 0.080 0.000 2.026 184 K HA -0.071 4.248 4.320 -0.000 0.000 0.208 184 K C 2.625 179.275 176.600 0.084 0.000 1.048 184 K CA 1.851 58.174 56.287 0.061 0.000 0.929 184 K CB -0.272 32.207 32.500 -0.034 0.000 0.713 184 K HN 0.355 nan 8.250 nan 0.000 0.439 185 T N 0.969 115.557 114.554 0.057 0.000 2.746 185 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 185 T C 1.951 176.687 174.700 0.060 0.000 1.039 185 T CA 1.808 63.931 62.100 0.038 0.000 1.142 185 T CB -0.409 68.477 68.868 0.030 0.000 0.866 185 T HN 0.291 nan 8.240 nan 0.000 0.444 186 T N 1.126 115.763 114.554 0.138 0.000 2.652 186 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 186 T C 1.635 176.461 174.700 0.209 0.000 1.039 186 T CA 1.484 63.724 62.100 0.233 0.000 1.153 186 T CB -0.630 68.470 68.868 0.387 0.000 0.863 186 T HN 0.437 nan 8.240 nan 0.000 0.428 187 Y N 1.590 121.877 120.300 -0.023 0.000 2.165 187 Y HA -0.110 4.439 4.550 -0.001 0.000 0.286 187 Y C 2.106 177.844 175.900 -0.271 0.000 1.155 187 Y CA 0.676 58.501 58.100 -0.459 0.000 1.164 187 Y CB -0.555 37.620 38.460 -0.475 0.000 0.978 187 Y HN 0.184 nan 8.280 nan 0.000 0.513 188 I N 0.017 120.492 120.570 -0.157 0.000 2.163 188 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 188 I C 2.281 178.276 176.117 -0.204 0.000 1.085 188 I CA 1.888 63.077 61.300 -0.186 0.000 1.347 188 I CB -0.448 37.506 38.000 -0.077 0.000 1.044 188 I HN 0.200 nan 8.210 nan 0.000 0.408 189 K N 0.688 121.004 120.400 -0.140 0.000 2.103 189 K HA -0.198 4.121 4.320 -0.000 0.000 0.207 189 K C 2.242 178.778 176.600 -0.107 0.000 1.048 189 K CA 1.960 58.173 56.287 -0.124 0.000 0.930 189 K CB -0.226 32.232 32.500 -0.071 0.000 0.716 189 K HN 0.417 nan 8.250 nan 0.000 0.444 190 S N 1.306 116.930 115.700 -0.126 0.000 2.383 190 S HA -0.127 4.342 4.470 -0.000 0.000 0.227 190 S C 2.003 176.490 174.600 -0.189 0.000 1.026 190 S CA 1.203 59.355 58.200 -0.079 0.000 0.981 190 S CB -0.689 62.474 63.200 -0.061 0.000 0.818 190 S HN 0.467 nan 8.310 nan 0.000 0.472 191 I N -1.808 118.579 120.570 -0.304 0.000 3.291 191 I HA 0.163 4.333 4.170 -0.000 0.000 0.279 191 I C 2.216 178.260 176.117 -0.122 0.000 1.294 191 I CA 0.632 61.837 61.300 -0.158 0.000 1.428 191 I CB -0.579 37.268 38.000 -0.255 0.000 1.070 191 I HN 0.175 nan 8.210 nan 0.000 0.478 192 M N 1.181 120.676 119.600 -0.174 0.000 2.460 192 M HA -0.100 4.379 4.480 -0.000 0.000 0.263 192 M C 1.854 178.059 176.300 -0.159 0.000 1.071 192 M CA 1.495 56.731 55.300 -0.107 0.000 1.096 192 M CB -0.375 32.176 32.600 -0.081 0.000 1.408 192 M HN 0.296 nan 8.290 nan 0.000 0.463 193 E N 0.174 120.060 120.200 -0.524 0.000 2.118 193 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 193 E C 1.296 177.465 176.600 -0.718 0.000 0.992 193 E CA 1.288 57.085 56.400 -1.005 0.000 0.804 193 E CB -0.159 28.749 29.700 -1.320 0.000 0.741 193 E HN 0.556 nan 8.360 nan 0.000 0.458 194 F N 0.326 120.175 119.950 -0.169 0.000 2.797 194 F HA 0.177 4.703 4.527 -0.001 0.000 0.302 194 F C 0.773 176.550 175.800 -0.038 0.000 1.130 194 F CA -0.273 57.656 58.000 -0.119 0.000 1.387 194 F CB 0.179 39.087 39.000 -0.153 0.000 1.107 194 F HN -0.162 nan 8.300 nan 0.000 0.577 195 I N 2.738 123.380 120.570 0.121 0.000 2.396 195 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 195 I C -2.183 174.079 176.117 0.242 0.000 1.056 195 I CA -2.076 59.328 61.300 0.174 0.000 1.365 195 I CB 0.246 38.324 38.000 0.130 0.000 1.407 195 I HN -0.278 nan 8.210 nan 0.000 0.509 196 P HA -0.047 nan 4.420 nan 0.000 0.264 196 P C 0.285 177.655 177.300 0.117 0.000 1.183 196 P CA -0.128 63.033 63.100 0.103 0.000 0.763 196 P CB 0.433 32.185 31.700 0.086 0.000 0.807 197 K N 2.277 122.624 120.400 -0.090 0.000 2.360 197 K HA -0.203 4.117 4.320 -0.000 0.000 0.201 197 K C 0.748 177.347 176.600 -0.002 0.000 1.046 197 K CA 1.654 57.785 56.287 -0.261 0.000 0.940 197 K CB -0.303 32.080 32.500 -0.195 0.000 0.748 197 K HN 0.270 nan 8.250 nan 0.000 0.465 198 E N 1.368 121.607 120.200 0.064 0.000 2.358 198 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 198 E C -0.224 176.455 176.600 0.132 0.000 1.010 198 E CA 0.436 56.887 56.400 0.084 0.000 0.856 198 E CB 0.164 29.898 29.700 0.056 0.000 0.795 198 E HN 0.389 nan 8.360 nan 0.000 0.504 199 E N 1.353 121.671 120.200 0.196 0.000 2.338 199 E HA 0.092 4.442 4.350 -0.000 0.000 0.272 199 E C -0.098 176.601 176.600 0.166 0.000 1.029 199 E CA -0.344 56.155 56.400 0.164 0.000 0.872 199 E CB 0.823 30.610 29.700 0.145 0.000 1.015 199 E HN 0.009 nan 8.360 nan 0.000 0.417 200 R N 3.958 124.516 120.500 0.097 0.000 2.347 200 R HA 0.180 4.519 4.340 -0.000 0.000 0.304 200 R C -0.573 175.749 176.300 0.038 0.000 1.072 200 R CA -0.036 56.105 56.100 0.069 0.000 0.980 200 R CB 0.270 30.594 30.300 0.040 0.000 0.986 200 R HN 0.468 nan 8.270 nan 0.000 0.448 201 I N 6.411 127.005 120.570 0.039 0.000 2.404 201 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 201 I C -0.190 175.955 176.117 0.047 0.000 0.992 201 I CA -0.856 60.463 61.300 0.032 0.000 1.149 201 I CB 1.826 39.856 38.000 0.050 0.000 1.315 201 I HN 0.565 nan 8.210 nan 0.000 0.446 202 I N 5.234 125.825 120.570 0.034 0.000 2.418 202 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 202 I C 0.053 176.202 176.117 0.054 0.000 1.008 202 I CA -0.214 61.101 61.300 0.025 0.000 1.104 202 I CB 2.020 40.005 38.000 -0.025 0.000 1.264 202 I HN 0.599 nan 8.210 nan 0.000 0.438 203 S N 6.810 122.560 115.700 0.084 0.000 2.593 203 S HA 0.813 5.283 4.470 -0.000 0.000 0.297 203 S C -0.672 173.896 174.600 -0.053 0.000 1.112 203 S CA -0.678 57.556 58.200 0.057 0.000 1.043 203 S CB 1.874 65.168 63.200 0.157 0.000 1.054 203 S HN 0.451 nan 8.310 nan 0.000 0.516 204 I N 1.450 121.999 120.570 -0.035 0.000 2.468 204 I HA 0.490 4.660 4.170 -0.000 0.000 0.285 204 I C -0.355 175.796 176.117 0.057 0.000 1.039 204 I CA -0.148 61.146 61.300 -0.009 0.000 1.074 204 I CB 1.834 39.882 38.000 0.081 0.000 1.228 204 I HN 0.745 nan 8.210 nan 0.000 0.436 205 E N 3.407 123.580 120.200 -0.045 0.000 2.408 205 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 205 E C -0.447 176.014 176.600 -0.232 0.000 0.935 205 E CA -0.666 55.734 56.400 -0.001 0.000 0.775 205 E CB 2.554 32.244 29.700 -0.017 0.000 1.277 205 E HN 0.466 nan 8.360 nan 0.000 0.455 206 D N 0.137 120.372 120.400 -0.275 0.000 2.110 206 D HA 0.002 4.642 4.640 -0.000 0.000 0.202 206 D C -0.048 176.177 176.300 -0.125 0.000 0.975 206 D CA 1.256 54.941 54.000 -0.525 0.000 0.839 206 D CB 0.493 41.179 40.800 -0.191 0.000 0.996 206 D HN 0.331 nan 8.370 nan 0.000 0.464 207 T N -0.250 114.330 114.554 0.043 0.000 2.907 207 T HA 0.241 4.591 4.350 -0.000 0.000 0.292 207 T C -0.448 174.397 174.700 0.243 0.000 1.043 207 T CA -0.765 61.378 62.100 0.071 0.000 1.003 207 T CB 2.356 71.240 68.868 0.028 0.000 1.084 207 T HN -0.068 nan 8.240 nan 0.000 0.483 208 E N 1.367 121.681 120.200 0.190 0.000 2.161 208 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 208 E C 0.235 176.926 176.600 0.152 0.000 1.185 208 E CA 0.324 56.906 56.400 0.304 0.000 0.938 208 E CB 0.248 30.035 29.700 0.145 0.000 1.023 208 E HN 0.654 nan 8.360 nan 0.000 0.433 209 E N 3.320 123.599 120.200 0.130 0.000 2.406 209 E HA 0.094 4.443 4.350 -0.000 0.000 0.204 209 E C 0.068 176.656 176.600 -0.020 0.000 0.820 209 E CA -0.341 56.087 56.400 0.045 0.000 1.136 209 E CB 0.349 30.072 29.700 0.038 0.000 1.129 209 E HN 0.442 nan 8.360 nan 0.000 0.530 210 I N 3.088 123.623 120.570 -0.058 0.000 2.683 210 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 210 I C 0.135 176.031 176.117 -0.368 0.000 1.175 210 I CA 0.092 61.247 61.300 -0.242 0.000 1.429 210 I CB 0.627 38.440 38.000 -0.313 0.000 1.371 210 I HN -0.145 nan 8.210 nan 0.000 0.569 211 V N 3.670 123.297 119.914 -0.478 0.000 2.881 211 V HA 0.562 4.682 4.120 -0.000 0.000 0.316 211 V C -0.696 174.945 176.094 -0.755 0.000 1.070 211 V CA -0.804 61.233 62.300 -0.439 0.000 0.976 211 V CB 1.778 33.485 31.823 -0.193 0.000 1.038 211 V HN 0.434 nan 8.190 nan 0.000 0.446 212 F N 1.701 121.496 119.950 -0.259 0.000 2.453 212 F HA 0.547 5.074 4.527 -0.001 0.000 0.358 212 F C 1.224 176.901 175.800 -0.205 0.000 1.129 212 F CA -0.665 57.147 58.000 -0.314 0.000 1.200 212 F CB 1.384 39.888 39.000 -0.826 0.000 1.431 212 F HN 0.438 nan 8.300 nan 0.000 0.503 213 K N 0.254 120.565 120.400 -0.147 0.000 2.305 213 K HA 0.064 4.384 4.320 -0.000 0.000 0.199 213 K C 0.782 177.063 176.600 -0.533 0.000 1.047 213 K CA 0.852 56.905 56.287 -0.390 0.000 0.976 213 K CB 0.164 32.290 32.500 -0.623 0.000 0.765 213 K HN 0.639 nan 8.250 nan 0.000 0.474 214 H N -1.355 117.727 119.070 0.020 0.000 3.233 214 H HA 0.187 4.743 4.556 -0.000 0.000 0.263 214 H C -0.257 174.896 175.328 -0.291 0.000 1.168 214 H CA -0.130 55.842 56.048 -0.126 0.000 1.159 214 H CB 0.661 30.302 29.762 -0.202 0.000 1.593 214 H HN 0.110 nan 8.280 nan 0.000 0.580 215 H N 0.278 119.444 119.070 0.159 0.000 2.609 215 H HA 0.286 4.842 4.556 0.000 0.000 0.344 215 H C 0.588 176.051 175.328 0.225 0.000 1.040 215 H CA -0.433 55.723 56.048 0.179 0.000 1.216 215 H CB 2.283 32.174 29.762 0.215 0.000 1.529 215 H HN -0.085 nan 8.280 nan 0.000 0.519 216 K N 1.180 121.745 120.400 0.276 0.000 2.276 216 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 216 K C 0.353 177.056 176.600 0.171 0.000 1.052 216 K CA 0.207 56.628 56.287 0.223 0.000 0.984 216 K CB 0.433 32.996 32.500 0.104 0.000 0.836 216 K HN 0.263 nan 8.250 nan 0.000 0.490 217 N N 1.162 119.964 118.700 0.170 0.000 2.558 217 N HA 0.047 4.787 4.740 -0.000 0.000 0.233 217 N C -1.631 173.930 175.510 0.085 0.000 1.038 217 N CA -0.356 52.728 53.050 0.056 0.000 0.934 217 N CB 0.019 38.540 38.487 0.057 0.000 1.175 217 N HN 0.060 nan 8.380 nan 0.000 0.512 218 Y N -0.869 119.326 120.300 -0.175 0.000 2.581 218 Y HA 0.636 5.186 4.550 -0.001 0.000 0.337 218 Y C -1.363 174.354 175.900 -0.305 0.000 1.108 218 Y CA -0.997 56.912 58.100 -0.317 0.000 1.033 218 Y CB 0.911 38.942 38.460 -0.716 0.000 1.318 218 Y HN 0.042 nan 8.280 nan 0.000 0.459 219 T N 2.903 117.369 114.554 -0.147 0.000 2.879 219 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 219 T C -1.093 173.589 174.700 -0.031 0.000 0.993 219 T CA -0.803 61.216 62.100 -0.136 0.000 0.975 219 T CB 1.558 70.364 68.868 -0.103 0.000 0.981 219 T HN 0.672 nan 8.240 nan 0.000 0.439 220 Q N 2.424 122.228 119.800 0.007 0.000 2.256 220 Q HA 0.613 4.953 4.340 -0.000 0.000 0.254 220 Q C -0.771 175.126 176.000 -0.171 0.000 0.916 220 Q CA -0.457 55.321 55.803 -0.043 0.000 0.932 220 Q CB 1.364 30.179 28.738 0.129 0.000 1.207 220 Q HN 0.500 nan 8.270 nan 0.000 0.426 221 L N 2.985 123.996 121.223 -0.353 0.000 2.346 221 L HA 0.604 4.943 4.340 -0.000 0.000 0.276 221 L C -0.987 175.555 176.870 -0.546 0.000 1.006 221 L CA -0.679 54.004 54.840 -0.261 0.000 0.817 221 L CB 1.019 43.034 42.059 -0.074 0.000 1.272 221 L HN 0.553 nan 8.230 nan 0.000 0.421 222 F N 2.347 122.333 119.950 0.060 0.000 2.539 222 F HA 0.460 4.987 4.527 -0.000 0.000 0.318 222 F C -0.066 175.741 175.800 0.011 0.000 1.135 222 F CA -0.764 57.218 58.000 -0.031 0.000 0.915 222 F CB 1.616 40.567 39.000 -0.081 0.000 1.176 222 F HN 0.213 nan 8.300 nan 0.000 0.440 223 F N 0.688 120.739 119.950 0.168 0.000 2.399 223 F HA 0.999 5.527 4.527 0.002 0.000 0.328 223 F C 0.088 175.938 175.800 0.083 0.000 1.084 223 F CA -1.308 56.751 58.000 0.098 0.000 1.053 223 F CB 1.377 40.415 39.000 0.063 0.000 1.209 223 F HN 0.658 nan 8.300 nan 0.000 0.502 224 G N -0.061 108.875 108.800 0.227 0.000 2.402 224 G HA2 0.531 4.491 3.960 -0.000 0.000 0.301 224 G HA3 0.531 4.491 3.960 -0.000 0.000 0.301 224 G C -0.312 174.635 174.900 0.078 0.000 1.615 224 G CA 0.070 45.229 45.100 0.099 0.000 0.889 224 G HN 1.795 nan 8.290 nan 0.000 0.647 225 G N 1.201 110.031 108.800 0.049 0.000 2.602 225 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.310 225 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.310 225 G C 1.431 176.361 174.900 0.049 0.000 1.183 225 G CA 1.249 46.367 45.100 0.031 0.000 0.979 225 G HN 1.471 nan 8.290 nan 0.000 0.545 226 N N 0.237 118.962 118.700 0.042 0.000 2.354 226 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 226 N C 0.403 175.948 175.510 0.058 0.000 1.021 226 N CA 0.497 53.572 53.050 0.043 0.000 0.887 226 N CB -0.103 38.404 38.487 0.032 0.000 0.974 226 N HN 0.386 nan 8.380 nan 0.000 0.437 227 I N 2.578 123.196 120.570 0.080 0.000 2.301 227 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 227 I C 0.886 177.091 176.117 0.147 0.000 1.046 227 I CA -0.115 61.246 61.300 0.102 0.000 1.282 227 I CB 0.354 38.422 38.000 0.114 0.000 1.409 227 I HN 0.021 nan 8.210 nan 0.000 0.484 228 T N 1.535 116.140 114.554 0.085 0.000 2.847 228 T HA 0.167 4.517 4.350 -0.000 0.000 0.279 228 T C 1.358 175.993 174.700 -0.107 0.000 0.984 228 T CA -0.232 61.877 62.100 0.015 0.000 0.988 228 T CB 1.449 70.299 68.868 -0.029 0.000 1.040 228 T HN 0.509 nan 8.240 nan 0.000 0.528 229 S N 0.378 115.754 115.700 -0.540 0.000 2.383 229 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 229 S C 2.288 176.743 174.600 -0.242 0.000 1.030 229 S CA 1.455 59.202 58.200 -0.756 0.000 1.002 229 S CB -1.237 61.299 63.200 -1.108 0.000 0.829 229 S HN 0.934 nan 8.310 nan 0.000 0.467 230 A N 1.203 123.937 122.820 -0.144 0.000 1.969 230 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 230 A C 1.887 179.472 177.584 0.000 0.000 1.169 230 A CA 1.623 53.643 52.037 -0.030 0.000 0.635 230 A CB -0.670 18.335 19.000 0.008 0.000 0.810 230 A HN 0.592 nan 8.150 nan 0.000 0.445 231 D N -0.340 120.061 120.400 0.001 0.000 2.144 231 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 231 D C 1.993 178.313 176.300 0.032 0.000 0.978 231 D CA 1.334 55.349 54.000 0.026 0.000 0.833 231 D CB -0.534 40.290 40.800 0.039 0.000 0.961 231 D HN 0.452 nan 8.370 nan 0.000 0.470 232 C N 0.700 120.024 119.300 0.039 0.000 2.446 232 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 232 C C 2.639 177.644 174.990 0.026 0.000 1.275 232 C CA -0.027 59.020 59.018 0.049 0.000 1.727 232 C CB -0.778 27.021 27.740 0.098 0.000 2.010 232 C HN 0.316 nan 8.230 nan 0.000 0.486 233 L N 1.320 122.555 121.223 0.021 0.000 2.046 233 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 233 L C 2.415 179.291 176.870 0.010 0.000 1.077 233 L CA 1.848 56.704 54.840 0.026 0.000 0.747 233 L CB -1.289 40.801 42.059 0.052 0.000 0.896 233 L HN 0.411 nan 8.230 nan 0.000 0.432 234 K N -1.195 119.215 120.400 0.015 0.000 2.097 234 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 234 K C 2.367 178.972 176.600 0.008 0.000 1.050 234 K CA 1.395 57.690 56.287 0.013 0.000 0.938 234 K CB -0.199 32.314 32.500 0.021 0.000 0.718 234 K HN 0.146 nan 8.250 nan 0.000 0.442 235 S N 0.991 116.697 115.700 0.010 0.000 2.356 235 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 235 S C 2.379 176.974 174.600 -0.009 0.000 1.032 235 S CA 1.576 59.780 58.200 0.006 0.000 1.005 235 S CB -0.501 62.708 63.200 0.015 0.000 0.867 235 S HN 0.597 nan 8.310 nan 0.000 0.449 236 C N 1.467 120.754 119.300 -0.023 0.000 2.410 236 C HA 0.070 4.530 4.460 -0.000 0.000 0.281 236 C C 2.343 177.275 174.990 -0.096 0.000 1.318 236 C CA 0.455 59.438 59.018 -0.059 0.000 1.776 236 C CB -1.950 25.750 27.740 -0.068 0.000 1.942 236 C HN 0.592 nan 8.230 nan 0.000 0.508 237 L N 0.333 121.517 121.223 -0.065 0.000 2.362 237 L HA -0.006 4.333 4.340 -0.000 0.000 0.219 237 L C 2.672 179.567 176.870 0.041 0.000 1.134 237 L CA 1.206 56.038 54.840 -0.014 0.000 0.807 237 L CB -0.483 41.599 42.059 0.040 0.000 0.927 237 L HN 0.428 nan 8.230 nan 0.000 0.447 238 R N -0.736 119.772 120.500 0.013 0.000 2.468 238 R HA 0.230 4.570 4.340 -0.000 0.000 0.280 238 R C 0.791 177.097 176.300 0.010 0.000 0.963 238 R CA -0.015 56.097 56.100 0.020 0.000 1.083 238 R CB 0.261 30.570 30.300 0.014 0.000 1.200 238 R HN 0.322 nan 8.270 nan 0.000 0.541 239 M N 0.533 120.131 119.600 -0.003 0.000 2.576 239 M HA 0.198 4.678 4.480 -0.000 0.000 0.322 239 M C -0.124 176.172 176.300 -0.006 0.000 1.184 239 M CA -0.437 54.856 55.300 -0.011 0.000 0.967 239 M CB 0.593 33.177 32.600 -0.026 0.000 1.372 239 M HN -0.134 nan 8.290 nan 0.000 0.509 240 R N 1.870 122.384 120.500 0.024 0.000 2.965 240 R HA -0.128 4.212 4.340 -0.000 0.000 0.245 240 R C -2.764 173.555 176.300 0.032 0.000 0.861 240 R CA 0.187 56.322 56.100 0.058 0.000 0.614 240 R CB -1.348 28.980 30.300 0.047 0.000 1.229 240 R HN 0.162 nan 8.270 nan 0.000 0.503 241 P HA 0.203 nan 4.420 nan 0.000 0.281 241 P C -0.364 176.965 177.300 0.048 0.000 1.249 241 P CA -0.370 62.707 63.100 -0.039 0.000 0.810 241 P CB 0.999 32.608 31.700 -0.152 0.000 1.008 242 D N 0.514 120.943 120.400 0.048 0.000 2.259 242 D HA 0.038 4.678 4.640 -0.000 0.000 0.216 242 D C 0.361 176.693 176.300 0.054 0.000 0.961 242 D CA 1.128 55.173 54.000 0.075 0.000 0.878 242 D CB 0.416 41.256 40.800 0.068 0.000 1.009 242 D HN 0.254 nan 8.370 nan 0.000 0.490 243 R N 0.571 121.081 120.500 0.017 0.000 2.599 243 R HA 0.557 4.897 4.340 -0.000 0.000 0.295 243 R C -0.518 175.774 176.300 -0.012 0.000 0.963 243 R CA -0.642 55.462 56.100 0.007 0.000 0.883 243 R CB 1.978 32.274 30.300 -0.006 0.000 1.171 243 R HN -0.041 nan 8.270 nan 0.000 0.450 244 I N 3.839 124.406 120.570 -0.004 0.000 2.362 244 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 244 I C 0.096 176.245 176.117 0.055 0.000 0.994 244 I CA -0.358 60.946 61.300 0.007 0.000 1.158 244 I CB 1.450 39.438 38.000 -0.019 0.000 1.315 244 I HN 0.344 nan 8.210 nan 0.000 0.451 245 I N 7.205 127.803 120.570 0.046 0.000 2.330 245 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 245 I C -0.680 175.460 176.117 0.037 0.000 1.025 245 I CA -0.706 60.616 61.300 0.037 0.000 1.197 245 I CB 1.287 39.287 38.000 0.000 0.000 1.358 245 I HN 0.339 nan 8.210 nan 0.000 0.467 246 L N 6.341 127.591 121.223 0.044 0.000 2.260 246 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 246 L C 1.244 178.105 176.870 -0.016 0.000 1.057 246 L CA 0.311 55.162 54.840 0.019 0.000 0.811 246 L CB 1.259 43.311 42.059 -0.012 0.000 1.184 246 L HN 0.654 nan 8.230 nan 0.000 0.429 247 G N 4.018 112.833 108.800 0.025 0.000 2.553 247 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.218 247 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.218 247 G C 0.383 175.282 174.900 -0.002 0.000 1.195 247 G CA 0.792 45.908 45.100 0.026 0.000 0.779 247 G HN 0.642 nan 8.290 nan 0.000 0.577 248 E N -1.264 118.939 120.200 0.005 0.000 2.375 248 E HA 0.368 4.718 4.350 -0.000 0.000 0.280 248 E C -1.646 174.913 176.600 -0.069 0.000 0.972 248 E CA -0.864 55.516 56.400 -0.034 0.000 0.782 248 E CB 1.447 31.167 29.700 0.033 0.000 1.229 248 E HN -0.086 nan 8.360 nan 0.000 0.439 249 L N 3.692 124.838 121.223 -0.129 0.000 2.276 249 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 249 L C 1.118 177.970 176.870 -0.029 0.000 1.061 249 L CA 0.498 55.262 54.840 -0.126 0.000 0.807 249 L CB 0.941 42.874 42.059 -0.209 0.000 1.177 249 L HN 0.699 nan 8.230 nan 0.000 0.429 250 R N 0.902 121.398 120.500 -0.008 0.000 2.302 250 R HA 0.188 4.528 4.340 -0.000 0.000 0.187 250 R C 0.702 177.013 176.300 0.019 0.000 0.904 250 R CA 0.740 56.857 56.100 0.028 0.000 1.105 250 R CB 0.675 31.004 30.300 0.048 0.000 1.239 250 R HN 0.816 nan 8.270 nan 0.000 0.620 251 S N -1.737 113.971 115.700 0.013 0.000 4.261 251 S HA 0.172 4.642 4.470 -0.000 0.000 0.232 251 S C 1.021 175.650 174.600 0.049 0.000 1.122 251 S CA -0.259 57.957 58.200 0.027 0.000 1.487 251 S CB 0.300 63.514 63.200 0.022 0.000 1.550 251 S HN -0.073 nan 8.310 nan 0.000 0.699 252 S N 2.172 117.902 115.700 0.050 0.000 2.440 252 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 252 S C 1.390 176.071 174.600 0.134 0.000 1.010 252 S CA 1.860 60.109 58.200 0.082 0.000 0.972 252 S CB -0.773 62.456 63.200 0.049 0.000 0.774 252 S HN 0.734 nan 8.310 nan 0.000 0.501 253 E N 1.940 122.192 120.200 0.086 0.000 2.409 253 E HA 0.098 4.448 4.350 -0.000 0.000 0.198 253 E C 1.800 178.520 176.600 0.200 0.000 1.024 253 E CA 0.730 57.191 56.400 0.101 0.000 0.861 253 E CB -0.520 29.169 29.700 -0.018 0.000 0.788 253 E HN 0.506 nan 8.360 nan 0.000 0.521 254 A N 0.374 123.324 122.820 0.216 0.000 2.019 254 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 254 A C 1.959 179.867 177.584 0.541 0.000 1.164 254 A CA 1.234 53.477 52.037 0.342 0.000 0.644 254 A CB -0.689 18.437 19.000 0.209 0.000 0.805 254 A HN 0.426 nan 8.150 nan 0.000 0.449 255 Y N 0.916 121.394 120.300 0.297 0.000 2.263 255 Y HA -0.134 4.422 4.550 0.010 0.000 0.292 255 Y C 1.845 177.893 175.900 0.245 0.000 1.130 255 Y CA 1.789 60.050 58.100 0.267 0.000 1.179 255 Y CB 0.005 38.562 38.460 0.161 0.000 0.998 255 Y HN 0.394 nan 8.280 nan 0.000 0.532 256 D N -0.502 120.043 120.400 0.242 0.000 2.183 256 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 256 D C 1.902 178.269 176.300 0.111 0.000 0.969 256 D CA 1.152 55.221 54.000 0.116 0.000 0.842 256 D CB -0.449 40.434 40.800 0.139 0.000 0.957 256 D HN 0.407 nan 8.370 nan 0.000 0.484 257 F N 1.359 121.359 119.950 0.083 0.000 2.134 257 F HA -0.258 4.268 4.527 -0.002 0.000 0.299 257 F C 2.248 178.107 175.800 0.098 0.000 1.097 257 F CA 1.012 59.071 58.000 0.098 0.000 1.264 257 F CB -0.526 38.568 39.000 0.156 0.000 1.001 257 F HN -0.116 nan 8.300 nan 0.000 0.479 258 Y N 1.520 121.749 120.300 -0.119 0.000 2.224 258 Y HA -0.239 4.312 4.550 0.001 0.000 0.289 258 Y C 2.217 177.859 175.900 -0.430 0.000 1.146 258 Y CA 2.085 59.931 58.100 -0.424 0.000 1.182 258 Y CB -0.856 37.262 38.460 -0.569 0.000 0.983 258 Y HN 0.072 nan 8.280 nan 0.000 0.524 259 N N -0.204 118.241 118.700 -0.426 0.000 2.188 259 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 259 N C 2.019 177.330 175.510 -0.331 0.000 1.018 259 N CA 1.541 54.343 53.050 -0.412 0.000 0.858 259 N CB -0.606 37.727 38.487 -0.257 0.000 0.989 259 N HN 0.305 nan 8.380 nan 0.000 0.426 260 V N 1.868 121.622 119.914 -0.266 0.000 2.332 260 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 260 V C 2.337 178.280 176.094 -0.252 0.000 1.055 260 V CA 1.238 63.419 62.300 -0.198 0.000 1.038 260 V CB -0.500 31.235 31.823 -0.147 0.000 0.651 260 V HN 0.253 nan 8.190 nan 0.000 0.450 261 L N -1.216 119.728 121.223 -0.465 0.000 2.141 261 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 261 L C 2.537 179.178 176.870 -0.382 0.000 1.094 261 L CA 1.252 55.835 54.840 -0.428 0.000 0.763 261 L CB -0.707 41.033 42.059 -0.533 0.000 0.908 261 L HN 0.381 nan 8.230 nan 0.000 0.437 262 C N -0.526 118.466 119.300 -0.513 0.000 2.450 262 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 262 C C 2.858 177.686 174.990 -0.270 0.000 1.335 262 C CA 0.994 59.741 59.018 -0.452 0.000 1.749 262 C CB -0.711 26.686 27.740 -0.572 0.000 1.963 262 C HN 0.639 nan 8.230 nan 0.000 0.501 263 S N 0.622 116.193 115.700 -0.215 0.000 2.786 263 S HA 0.249 4.719 4.470 -0.000 0.000 0.223 263 S C 1.110 175.589 174.600 -0.203 0.000 0.956 263 S CA 0.601 58.701 58.200 -0.167 0.000 0.961 263 S CB -1.015 62.135 63.200 -0.083 0.000 0.784 263 S HN 0.931 nan 8.310 nan 0.000 0.519 264 G N 2.468 111.172 108.800 -0.159 0.000 2.196 264 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 264 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 264 G C 0.014 174.792 174.900 -0.203 0.000 0.832 264 G CA 0.357 45.372 45.100 -0.143 0.000 1.246 264 G HN 0.747 nan 8.290 nan 0.000 0.383 265 H N 0.109 119.135 119.070 -0.075 0.000 2.490 265 H HA 0.251 4.807 4.556 -0.001 0.000 0.354 265 H C 1.575 176.884 175.328 -0.031 0.000 1.365 265 H CA 0.037 56.058 56.048 -0.045 0.000 1.413 265 H CB 0.967 30.706 29.762 -0.039 0.000 1.631 265 H HN 0.284 nan 8.280 nan 0.000 0.607 266 K N 0.162 120.634 120.400 0.121 0.000 2.074 266 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 266 K C 0.475 177.111 176.600 0.061 0.000 1.048 266 K CA 1.438 57.765 56.287 0.067 0.000 0.926 266 K CB -0.097 32.443 32.500 0.067 0.000 0.713 266 K HN 0.752 nan 8.250 nan 0.000 0.444 267 G N -2.024 106.819 108.800 0.072 0.000 2.489 267 G HA2 0.399 4.359 3.960 -0.000 0.000 0.291 267 G HA3 0.399 4.359 3.960 -0.000 0.000 0.291 267 G C -1.467 173.473 174.900 0.067 0.000 1.487 267 G CA -0.324 44.814 45.100 0.064 0.000 0.795 267 G HN 0.189 nan 8.290 nan 0.000 0.513 268 T N -1.457 113.150 114.554 0.088 0.000 2.909 268 T HA 0.752 5.102 4.350 -0.000 0.000 0.299 268 T C -1.118 173.666 174.700 0.141 0.000 1.073 268 T CA -0.892 61.286 62.100 0.129 0.000 0.999 268 T CB 1.938 70.932 68.868 0.210 0.000 1.098 268 T HN 0.547 nan 8.240 nan 0.000 0.477 269 L N 1.917 123.210 121.223 0.117 0.000 2.365 269 L HA 0.850 5.190 4.340 -0.000 0.000 0.273 269 L C 0.230 177.131 176.870 0.051 0.000 1.000 269 L CA -0.324 54.559 54.840 0.073 0.000 0.819 269 L CB 1.498 43.567 42.059 0.016 0.000 1.284 269 L HN 1.139 nan 8.230 nan 0.000 0.418 270 T N 0.833 115.389 114.554 0.003 0.000 2.792 270 T HA 0.719 5.068 4.350 -0.000 0.000 0.303 270 T C -0.732 173.903 174.700 -0.107 0.000 1.310 270 T CA -0.137 61.904 62.100 -0.099 0.000 1.007 270 T CB 1.851 70.535 68.868 -0.307 0.000 1.335 270 T HN 0.809 nan 8.240 nan 0.000 0.504 271 T N 0.777 115.249 114.554 -0.137 0.000 2.930 271 T HA 0.874 5.224 4.350 -0.000 0.000 0.290 271 T C -1.096 173.496 174.700 -0.180 0.000 1.052 271 T CA -0.816 61.201 62.100 -0.139 0.000 1.017 271 T CB 1.667 70.465 68.868 -0.117 0.000 1.137 271 T HN 0.852 nan 8.240 nan 0.000 0.511 272 L N 0.089 121.190 121.223 -0.204 0.000 2.653 272 L HA 0.565 4.905 4.340 -0.000 0.000 0.257 272 L C -1.966 174.766 176.870 -0.231 0.000 0.969 272 L CA -0.554 54.176 54.840 -0.182 0.000 0.869 272 L CB 1.689 43.646 42.059 -0.170 0.000 1.439 272 L HN 0.934 nan 8.230 nan 0.000 0.414 273 H N 2.895 121.938 119.070 -0.044 0.000 2.594 273 H HA 0.875 5.431 4.556 -0.001 0.000 0.304 273 H C -0.311 175.001 175.328 -0.026 0.000 1.068 273 H CA 0.590 56.626 56.048 -0.019 0.000 1.308 273 H CB 1.261 31.021 29.762 -0.003 0.000 1.409 273 H HN 0.915 nan 8.280 nan 0.000 0.460 274 A N 1.884 124.749 122.820 0.076 0.000 2.608 274 A HA 0.543 4.863 4.320 -0.000 0.000 0.292 274 A C 0.965 178.563 177.584 0.023 0.000 1.066 274 A CA -0.198 51.850 52.037 0.018 0.000 0.676 274 A CB 0.776 19.738 19.000 -0.063 0.000 1.277 274 A HN 0.756 nan 8.150 nan 0.000 0.413 275 G N -0.286 108.457 108.800 -0.095 0.000 2.887 275 G HA2 0.443 4.403 3.960 -0.000 0.000 0.211 275 G HA3 0.443 4.403 3.960 -0.000 0.000 0.211 275 G C 0.532 175.010 174.900 -0.702 0.000 1.152 275 G CA 1.230 46.179 45.100 -0.251 0.000 0.769 275 G HN 1.877 nan 8.290 nan 0.000 0.541 276 S N -2.162 113.257 115.700 -0.469 0.000 2.727 276 S HA 0.497 4.966 4.470 -0.000 0.000 0.278 276 S C 0.719 175.163 174.600 -0.260 0.000 1.186 276 S CA 0.460 58.412 58.200 -0.413 0.000 0.836 276 S CB 1.044 64.095 63.200 -0.249 0.000 1.186 276 S HN -0.029 nan 8.310 nan 0.000 0.499 277 S N 0.028 115.603 115.700 -0.208 0.000 2.355 277 S HA -0.085 4.385 4.470 -0.000 0.000 0.222 277 S C 1.644 176.083 174.600 -0.269 0.000 1.031 277 S CA 1.908 59.934 58.200 -0.290 0.000 0.993 277 S CB -0.753 62.305 63.200 -0.236 0.000 0.859 277 S HN 0.726 nan 8.310 nan 0.000 0.453 278 E N 1.321 121.468 120.200 -0.088 0.000 2.153 278 E HA -0.086 4.263 4.350 -0.000 0.000 0.194 278 E C 1.907 178.516 176.600 0.016 0.000 0.988 278 E CA 1.426 57.851 56.400 0.042 0.000 0.811 278 E CB -0.284 29.442 29.700 0.042 0.000 0.746 278 E HN 0.655 nan 8.360 nan 0.000 0.466 279 E N -0.498 119.665 120.200 -0.062 0.000 2.152 279 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 279 E C 1.940 178.483 176.600 -0.095 0.000 0.983 279 E CA 0.682 57.048 56.400 -0.057 0.000 0.818 279 E CB -0.107 29.547 29.700 -0.077 0.000 0.758 279 E HN 0.338 nan 8.360 nan 0.000 0.467 280 A N 0.854 123.553 122.820 -0.202 0.000 1.883 280 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 280 A C 1.900 179.288 177.584 -0.328 0.000 1.186 280 A CA 1.195 53.046 52.037 -0.311 0.000 0.624 280 A CB -0.824 17.893 19.000 -0.471 0.000 0.822 280 A HN 0.200 nan 8.150 nan 0.000 0.444 281 F N -0.249 119.598 119.950 -0.172 0.000 2.113 281 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 281 F C 2.218 177.924 175.800 -0.157 0.000 1.103 281 F CA 1.207 59.099 58.000 -0.180 0.000 1.248 281 F CB -0.352 38.563 39.000 -0.141 0.000 0.999 281 F HN 0.108 nan 8.300 nan 0.000 0.475 282 I N -0.135 120.511 120.570 0.126 0.000 2.151 282 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 282 I C 2.565 178.755 176.117 0.122 0.000 1.080 282 I CA 1.355 62.758 61.300 0.172 0.000 1.339 282 I CB -0.351 37.753 38.000 0.174 0.000 1.039 282 I HN 0.015 nan 8.210 nan 0.000 0.409 283 R N 1.063 121.573 120.500 0.017 0.000 2.073 283 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 283 R C 2.164 178.411 176.300 -0.088 0.000 1.134 283 R CA 1.597 57.684 56.100 -0.021 0.000 0.952 283 R CB -0.636 29.631 30.300 -0.056 0.000 0.850 283 R HN 0.271 nan 8.270 nan 0.000 0.433 284 L N -0.408 120.671 121.223 -0.239 0.000 2.012 284 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 284 L C 2.486 179.154 176.870 -0.337 0.000 1.073 284 L CA 1.595 56.137 54.840 -0.497 0.000 0.748 284 L CB -0.619 40.771 42.059 -1.115 0.000 0.891 284 L HN 0.337 nan 8.230 nan 0.000 0.431 285 A N -0.208 122.493 122.820 -0.197 0.000 1.898 285 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 285 A C 2.063 179.726 177.584 0.132 0.000 1.181 285 A CA 1.760 53.751 52.037 -0.076 0.000 0.620 285 A CB -0.545 18.140 19.000 -0.525 0.000 0.819 285 A HN 0.412 nan 8.150 nan 0.000 0.442 286 N N -0.208 118.636 118.700 0.240 0.000 2.104 286 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 286 N C 1.739 177.335 175.510 0.143 0.000 1.024 286 N CA 1.784 54.992 53.050 0.262 0.000 0.853 286 N CB -0.421 38.175 38.487 0.180 0.000 1.008 286 N HN 0.569 nan 8.380 nan 0.000 0.424 287 M N -0.201 119.452 119.600 0.089 0.000 2.200 287 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 287 M C 1.942 178.317 176.300 0.125 0.000 1.066 287 M CA 0.934 56.281 55.300 0.077 0.000 1.127 287 M CB -0.063 32.559 32.600 0.038 0.000 1.379 287 M HN -0.016 nan 8.290 nan 0.000 0.420 288 S N 0.061 115.870 115.700 0.183 0.000 2.402 288 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 288 S C 2.049 176.744 174.600 0.157 0.000 1.021 288 S CA 1.175 59.540 58.200 0.274 0.000 0.974 288 S CB -0.158 63.298 63.200 0.425 0.000 0.800 288 S HN 0.382 nan 8.310 nan 0.000 0.484 289 S N 1.879 117.665 115.700 0.144 0.000 2.383 289 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 289 S C 2.106 176.732 174.600 0.043 0.000 1.026 289 S CA 1.260 59.525 58.200 0.109 0.000 0.981 289 S CB -0.301 63.016 63.200 0.194 0.000 0.818 289 S HN 0.760 nan 8.310 nan 0.000 0.472 290 S N 1.033 116.762 115.700 0.048 0.000 2.603 290 S HA 0.046 4.516 4.470 -0.000 0.000 0.229 290 S C 0.261 174.858 174.600 -0.006 0.000 0.972 290 S CA -0.110 58.103 58.200 0.021 0.000 0.935 290 S CB -0.635 62.584 63.200 0.030 0.000 0.769 290 S HN 0.487 nan 8.310 nan 0.000 0.536 291 N N 1.398 120.077 118.700 -0.034 0.000 2.514 291 N HA 0.216 4.956 4.740 -0.000 0.000 0.277 291 N C 1.297 176.715 175.510 -0.153 0.000 1.126 291 N CA 0.280 53.272 53.050 -0.096 0.000 0.978 291 N CB 1.054 39.443 38.487 -0.164 0.000 1.106 291 N HN 0.248 nan 8.380 nan 0.000 0.461 292 S N 2.491 118.122 115.700 -0.114 0.000 2.400 292 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 292 S C 1.736 176.247 174.600 -0.148 0.000 1.025 292 S CA 1.036 59.176 58.200 -0.099 0.000 0.993 292 S CB -0.413 62.754 63.200 -0.055 0.000 0.808 292 S HN 0.646 nan 8.310 nan 0.000 0.478 293 A N 0.789 123.459 122.820 -0.251 0.000 2.209 293 A HA 0.622 4.942 4.320 -0.000 0.000 0.212 293 A C 1.990 179.334 177.584 -0.400 0.000 1.158 293 A CA 0.923 52.785 52.037 -0.290 0.000 0.742 293 A CB -0.674 18.165 19.000 -0.268 0.000 0.790 293 A HN 0.919 nan 8.150 nan 0.000 0.472 294 A N -0.045 122.501 122.820 -0.456 0.000 2.503 294 A HA 0.291 4.611 4.320 -0.000 0.000 0.263 294 A C 1.655 179.175 177.584 -0.107 0.000 1.258 294 A CA 0.347 52.208 52.037 -0.293 0.000 0.936 294 A CB -0.294 18.506 19.000 -0.334 0.000 1.070 294 A HN 0.598 nan 8.150 nan 0.000 0.522 295 R N -0.500 119.945 120.500 -0.091 0.000 2.237 295 R HA 0.073 4.412 4.340 -0.000 0.000 0.219 295 R C 0.223 176.515 176.300 -0.013 0.000 1.080 295 R CA 1.599 57.675 56.100 -0.040 0.000 0.995 295 R CB -0.200 30.077 30.300 -0.038 0.000 0.875 295 R HN 0.236 nan 8.270 nan 0.000 0.462 296 N N 0.414 119.107 118.700 -0.011 0.000 2.282 296 N HA 0.239 4.979 4.740 -0.000 0.000 0.240 296 N C -0.803 174.717 175.510 0.018 0.000 1.182 296 N CA -0.110 52.944 53.050 0.006 0.000 0.874 296 N CB 0.874 39.363 38.487 0.004 0.000 1.126 296 N HN 0.187 nan 8.380 nan 0.000 0.516 297 I N 1.301 121.884 120.570 0.023 0.000 2.359 297 I HA 0.177 4.346 4.170 -0.000 0.000 0.294 297 I C 0.498 176.648 176.117 0.055 0.000 0.987 297 I CA -0.689 60.633 61.300 0.036 0.000 1.225 297 I CB 1.347 39.373 38.000 0.044 0.000 1.366 297 I HN -0.341 nan 8.210 nan 0.000 0.466 298 K N 4.367 124.799 120.400 0.052 0.000 2.489 298 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 298 K C 0.734 177.399 176.600 0.109 0.000 1.000 298 K CA 0.133 56.468 56.287 0.081 0.000 1.012 298 K CB 0.596 33.130 32.500 0.057 0.000 0.903 298 K HN 0.515 nan 8.250 nan 0.000 0.485 299 F N 3.276 123.232 119.950 0.009 0.000 2.202 299 F HA -0.210 4.313 4.527 -0.007 0.000 0.301 299 F C 1.584 177.393 175.800 0.016 0.000 1.082 299 F CA 1.767 59.777 58.000 0.017 0.000 1.313 299 F CB 0.147 39.155 39.000 0.014 0.000 1.024 299 F HN 0.668 nan 8.300 nan 0.000 0.495 300 E N -0.326 119.919 120.200 0.075 0.000 2.077 300 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 300 E C 2.306 178.848 176.600 -0.097 0.000 0.989 300 E CA 1.728 58.120 56.400 -0.014 0.000 0.800 300 E CB -0.404 29.320 29.700 0.041 0.000 0.746 300 E HN 0.293 nan 8.360 nan 0.000 0.452 301 S N 0.735 116.393 115.700 -0.069 0.000 2.383 301 S HA -0.093 4.376 4.470 -0.000 0.000 0.227 301 S C 1.972 176.475 174.600 -0.161 0.000 1.026 301 S CA 0.743 58.891 58.200 -0.086 0.000 0.981 301 S CB -0.190 62.983 63.200 -0.044 0.000 0.818 301 S HN 0.149 nan 8.310 nan 0.000 0.472 302 L N 1.229 122.337 121.223 -0.191 0.000 1.994 302 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 302 L C 2.338 179.109 176.870 -0.165 0.000 1.071 302 L CA 0.996 55.699 54.840 -0.229 0.000 0.745 302 L CB -0.683 41.275 42.059 -0.169 0.000 0.892 302 L HN 0.273 nan 8.230 nan 0.000 0.431 303 I N -0.122 120.287 120.570 -0.268 0.000 2.091 303 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 303 I C 2.692 178.733 176.117 -0.126 0.000 1.061 303 I CA 1.567 62.758 61.300 -0.182 0.000 1.317 303 I CB -0.963 36.868 38.000 -0.281 0.000 1.031 303 I HN 0.361 nan 8.210 nan 0.000 0.401 304 E N 0.979 121.086 120.200 -0.156 0.000 2.085 304 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 304 E C 2.251 178.789 176.600 -0.105 0.000 0.994 304 E CA 1.401 57.721 56.400 -0.134 0.000 0.801 304 E CB -0.701 28.940 29.700 -0.098 0.000 0.743 304 E HN 0.582 nan 8.360 nan 0.000 0.453 305 G N 0.312 109.021 108.800 -0.153 0.000 2.491 305 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 305 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 305 G C 1.525 176.391 174.900 -0.057 0.000 1.180 305 G CA 0.818 45.818 45.100 -0.167 0.000 0.774 305 G HN 0.223 nan 8.290 nan 0.000 0.562 306 F N 0.989 120.924 119.950 -0.025 0.000 2.171 306 F HA 0.061 4.585 4.527 -0.003 0.000 0.300 306 F C 2.776 178.673 175.800 0.162 0.000 1.090 306 F CA 1.350 59.454 58.000 0.175 0.000 1.293 306 F CB 0.026 39.179 39.000 0.256 0.000 1.013 306 F HN 0.039 nan 8.300 nan 0.000 0.486 307 K N 0.008 120.404 120.400 -0.007 0.000 2.148 307 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 307 K C 1.489 178.094 176.600 0.008 0.000 1.050 307 K CA 1.420 57.544 56.287 -0.272 0.000 0.942 307 K CB -0.255 31.945 32.500 -0.499 0.000 0.724 307 K HN 0.186 nan 8.250 nan 0.000 0.446 308 D N 0.861 121.281 120.400 0.033 0.000 2.117 308 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 308 D C 1.796 178.154 176.300 0.097 0.000 0.987 308 D CA 1.140 55.172 54.000 0.053 0.000 0.829 308 D CB 0.040 40.859 40.800 0.032 0.000 0.961 308 D HN 0.154 nan 8.370 nan 0.000 0.460 309 L N 0.026 121.335 121.223 0.144 0.000 2.463 309 L HA 0.108 4.448 4.340 -0.000 0.000 0.219 309 L C 0.472 177.460 176.870 0.196 0.000 1.088 309 L CA -0.009 54.904 54.840 0.121 0.000 0.849 309 L CB 0.557 42.638 42.059 0.037 0.000 1.012 309 L HN -0.093 nan 8.230 nan 0.000 0.468 310 I N 0.795 121.565 120.570 0.334 0.000 2.352 310 I HA 0.039 4.208 4.170 -0.000 0.000 0.290 310 I C 0.579 176.919 176.117 0.371 0.000 1.036 310 I CA 0.338 61.865 61.300 0.378 0.000 1.336 310 I CB 1.084 39.377 38.000 0.488 0.000 1.407 310 I HN 0.128 nan 8.210 nan 0.000 0.497 311 D N 5.997 126.555 120.400 0.263 0.000 2.259 311 D HA 0.112 4.751 4.640 -0.000 0.000 0.216 311 D C 0.556 176.971 176.300 0.192 0.000 0.961 311 D CA 1.100 55.221 54.000 0.201 0.000 0.878 311 D CB 0.621 41.499 40.800 0.130 0.000 1.009 311 D HN 0.510 nan 8.370 nan 0.000 0.490 312 M N 0.010 119.725 119.600 0.192 0.000 2.378 312 M HA 0.527 5.007 4.480 -0.000 0.000 0.289 312 M C -1.524 174.812 176.300 0.060 0.000 1.136 312 M CA -0.686 54.690 55.300 0.128 0.000 0.917 312 M CB 2.984 35.630 32.600 0.076 0.000 1.669 312 M HN -0.328 nan 8.290 nan 0.000 0.461 313 I N 2.885 123.473 120.570 0.030 0.000 2.436 313 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 313 I C -0.883 175.058 176.117 -0.293 0.000 1.010 313 I CA -1.162 60.069 61.300 -0.115 0.000 1.098 313 I CB 2.373 40.270 38.000 -0.171 0.000 1.266 313 I HN 0.511 nan 8.210 nan 0.000 0.434 314 V N 5.378 125.123 119.914 -0.282 0.000 2.334 314 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 314 V C -0.010 176.013 176.094 -0.119 0.000 1.016 314 V CA -0.588 61.541 62.300 -0.285 0.000 0.832 314 V CB 1.008 32.737 31.823 -0.156 0.000 0.999 314 V HN 0.646 nan 8.190 nan 0.000 0.439 315 H N 6.140 125.108 119.070 -0.169 0.000 2.552 315 H HA 0.514 5.070 4.556 -0.000 0.000 0.311 315 H C -0.921 174.289 175.328 -0.197 0.000 1.071 315 H CA -0.561 55.390 56.048 -0.162 0.000 1.307 315 H CB 1.244 30.921 29.762 -0.141 0.000 1.416 315 H HN 0.558 nan 8.280 nan 0.000 0.464 316 I N 5.752 125.854 120.570 -0.780 0.000 2.336 316 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 316 I C 0.477 176.117 176.117 -0.795 0.000 0.991 316 I CA -0.882 60.044 61.300 -0.623 0.000 1.227 316 I CB 1.111 38.926 38.000 -0.308 0.000 1.366 316 I HN 0.655 nan 8.210 nan 0.000 0.466 317 N N 4.758 123.146 118.700 -0.520 0.000 2.322 317 N HA 0.040 4.780 4.740 -0.000 0.000 0.270 317 N C 0.759 176.044 175.510 -0.376 0.000 1.286 317 N CA 0.043 52.844 53.050 -0.415 0.000 0.948 317 N CB 0.259 38.629 38.487 -0.195 0.000 1.164 317 N HN 0.419 nan 8.380 nan 0.000 0.551 318 H N -1.526 117.406 119.070 -0.230 0.000 2.521 318 H HA -0.034 4.522 4.556 -0.001 0.000 0.286 318 H C 0.255 175.405 175.328 -0.297 0.000 1.034 318 H CA 0.961 56.845 56.048 -0.272 0.000 1.278 318 H CB -0.108 29.461 29.762 -0.321 0.000 1.386 318 H HN 0.555 nan 8.280 nan 0.000 0.567 319 H N 0.598 119.696 119.070 0.046 0.000 2.519 319 H HA 0.148 4.704 4.556 0.000 0.000 0.289 319 H C 0.437 175.755 175.328 -0.018 0.000 1.040 319 H CA -0.170 55.886 56.048 0.013 0.000 1.165 319 H CB 0.333 30.095 29.762 -0.000 0.000 1.462 319 H HN 0.207 nan 8.280 nan 0.000 0.555 320 K N 0.886 121.308 120.400 0.036 0.000 3.117 320 K HA -0.194 4.125 4.320 -0.000 0.000 0.269 320 K C -0.351 176.249 176.600 -0.000 0.000 1.098 320 K CA 0.396 56.710 56.287 0.045 0.000 0.785 320 K CB -1.124 31.439 32.500 0.106 0.000 1.242 320 K HN 0.475 nan 8.250 nan 0.000 0.491 321 Q N -0.228 119.467 119.800 -0.174 0.000 2.394 321 Q HA 0.331 4.671 4.340 -0.000 0.000 0.273 321 Q C -0.627 174.984 176.000 -0.649 0.000 1.089 321 Q CA -0.853 54.692 55.803 -0.431 0.000 0.812 321 Q CB 2.720 31.315 28.738 -0.238 0.000 1.353 321 Q HN 0.337 nan 8.270 nan 0.000 0.438 322 C N 3.109 121.719 119.300 -1.149 0.000 2.624 322 C HA 0.092 4.552 4.460 -0.000 0.000 0.397 322 C C 0.909 175.704 174.990 -0.326 0.000 1.331 322 C CA -0.033 58.522 59.018 -0.772 0.000 1.716 322 C CB -0.793 26.414 27.740 -0.887 0.000 2.452 322 C HN 0.889 nan 8.230 nan 0.000 0.586 323 D N 3.067 123.379 120.400 -0.147 0.000 2.398 323 D HA 0.107 4.747 4.640 -0.000 0.000 0.210 323 D C 0.229 176.560 176.300 0.051 0.000 1.094 323 D CA 0.368 54.355 54.000 -0.022 0.000 0.839 323 D CB 0.080 40.887 40.800 0.012 0.000 0.963 323 D HN 0.766 nan 8.370 nan 0.000 0.506 324 E N -0.390 119.862 120.200 0.085 0.000 2.311 324 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 324 E C -1.946 174.764 176.600 0.183 0.000 0.905 324 E CA -0.652 55.824 56.400 0.127 0.000 0.778 324 E CB 1.743 31.492 29.700 0.081 0.000 1.240 324 E HN -0.007 nan 8.360 nan 0.000 0.410 325 F N 5.625 125.637 119.950 0.103 0.000 2.532 325 F HA 0.296 4.824 4.527 0.001 0.000 0.365 325 F C -1.264 174.634 175.800 0.163 0.000 1.112 325 F CA -0.695 57.390 58.000 0.141 0.000 1.082 325 F CB 0.667 39.757 39.000 0.150 0.000 1.319 325 F HN 0.481 nan 8.300 nan 0.000 0.457 326 Y N 6.777 127.104 120.300 0.045 0.000 2.359 326 Y HA 0.600 5.151 4.550 0.001 0.000 0.334 326 Y C -0.973 175.018 175.900 0.152 0.000 1.058 326 Y CA -0.449 57.714 58.100 0.104 0.000 1.244 326 Y CB 0.530 39.020 38.460 0.050 0.000 1.187 326 Y HN 0.410 nan 8.280 nan 0.000 0.510 327 I N 7.475 127.810 120.570 -0.392 0.000 2.436 327 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 327 I C -0.112 175.613 176.117 -0.653 0.000 1.010 327 I CA -1.003 60.108 61.300 -0.314 0.000 1.098 327 I CB 1.640 39.638 38.000 -0.004 0.000 1.266 327 I HN 0.625 nan 8.210 nan 0.000 0.434 328 K N 0.000 120.103 120.400 -0.496 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.138 56.287 -0.249 0.000 0.838 328 K CB 0.000 32.516 32.500 0.026 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543