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 1j8h_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEEHVIIQAE FYLNPDQSGE FMFDFDGDEI FHVDMAKKET VWRLEEFGRF DATA SEQUENCE ASFEAQGALA NIAVDKANLE IMTKRSNYTP ITNVPPEVTV LTNSPVELRE DATA SEQUENCE PNVLIcFIDK FTPPVVNVTW LRNGKPVTTG VSETVFLPRE DHLFRKFHYL DATA SEQUENCE PFLPSTEDVY DcRVEHWGLD EPLLKHWEFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.572 176.600 -0.048 0.000 0.988 2 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 2 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 3 E N 1.356 121.521 120.200 -0.059 0.000 2.349 3 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 3 E C 0.529 177.053 176.600 -0.127 0.000 1.088 3 E CA -0.405 55.949 56.400 -0.076 0.000 0.899 3 E CB 1.670 31.328 29.700 -0.070 0.000 1.044 3 E HN 0.533 nan 8.360 nan 0.000 0.420 4 E N 0.436 120.530 120.200 -0.176 0.000 2.713 4 E HA 0.054 4.404 4.350 -0.000 0.000 0.201 4 E C -0.278 175.947 176.600 -0.625 0.000 0.935 4 E CA 0.122 56.294 56.400 -0.379 0.000 1.273 4 E CB 0.642 30.132 29.700 -0.350 0.000 1.221 4 E HN 0.463 nan 8.360 nan 0.000 0.547 5 H N -0.746 118.290 119.070 -0.057 0.000 2.980 5 H HA 0.512 5.068 4.556 -0.000 0.000 0.367 5 H C -1.187 174.064 175.328 -0.128 0.000 1.206 5 H CA -0.628 55.337 56.048 -0.139 0.000 1.126 5 H CB 2.022 31.776 29.762 -0.013 0.000 1.838 5 H HN -0.094 nan 8.280 nan 0.000 0.552 6 V N 3.012 122.873 119.914 -0.088 0.000 2.733 6 V HA 0.342 4.461 4.120 -0.000 0.000 0.306 6 V C -0.246 175.820 176.094 -0.047 0.000 1.084 6 V CA -0.555 61.709 62.300 -0.060 0.000 0.905 6 V CB 2.371 34.142 31.823 -0.087 0.000 1.010 6 V HN 0.515 nan 8.190 nan 0.000 0.424 7 I N 5.539 126.130 120.570 0.035 0.000 2.406 7 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 7 I C -0.839 175.238 176.117 -0.066 0.000 0.999 7 I CA -0.488 60.853 61.300 0.069 0.000 1.124 7 I CB 1.875 39.977 38.000 0.169 0.000 1.289 7 I HN 0.418 nan 8.210 nan 0.000 0.441 8 I N 5.685 126.168 120.570 -0.144 0.000 2.498 8 I HA 0.277 4.446 4.170 -0.000 0.000 0.290 8 I C -0.444 175.355 176.117 -0.530 0.000 1.032 8 I CA -0.607 60.534 61.300 -0.264 0.000 1.073 8 I CB 2.212 40.112 38.000 -0.167 0.000 1.251 8 I HN 0.563 nan 8.210 nan 0.000 0.426 9 Q N 5.642 125.028 119.800 -0.689 0.000 2.398 9 Q HA 0.660 4.999 4.340 -0.000 0.000 0.251 9 Q C -1.175 174.473 176.000 -0.587 0.000 0.999 9 Q CA -0.547 54.653 55.803 -1.005 0.000 0.874 9 Q CB 1.496 29.580 28.738 -1.090 0.000 1.215 9 Q HN 0.805 nan 8.270 nan 0.000 0.470 10 A N 4.529 127.060 122.820 -0.481 0.000 2.324 10 A HA 0.669 4.988 4.320 -0.000 0.000 0.330 10 A C -0.942 176.498 177.584 -0.240 0.000 1.165 10 A CA -0.573 51.312 52.037 -0.253 0.000 0.813 10 A CB 0.916 19.862 19.000 -0.090 0.000 1.197 10 A HN 0.854 nan 8.150 nan 0.000 0.484 11 E N 0.524 120.672 120.200 -0.087 0.000 2.408 11 E HA 0.777 5.126 4.350 -0.000 0.000 0.275 11 E C -1.325 175.400 176.600 0.208 0.000 0.935 11 E CA -0.701 55.691 56.400 -0.013 0.000 0.775 11 E CB 2.020 31.699 29.700 -0.035 0.000 1.277 11 E HN 0.904 nan 8.360 nan 0.000 0.455 12 F N -0.720 119.311 119.950 0.134 0.000 2.693 12 F HA 0.715 5.241 4.527 -0.000 0.000 0.309 12 F C -2.251 173.666 175.800 0.195 0.000 1.129 12 F CA -1.187 56.900 58.000 0.144 0.000 0.948 12 F CB 1.380 40.463 39.000 0.139 0.000 1.315 12 F HN 0.544 nan 8.300 nan 0.000 0.447 13 Y N 2.626 123.151 120.300 0.376 0.000 2.470 13 Y HA 0.757 5.307 4.550 -0.000 0.000 0.341 13 Y C -2.142 173.901 175.900 0.240 0.000 1.021 13 Y CA -1.456 56.787 58.100 0.238 0.000 1.025 13 Y CB 2.105 40.637 38.460 0.120 0.000 1.266 13 Y HN 0.976 nan 8.280 nan 0.000 0.448 14 L N 6.278 127.247 121.223 -0.424 0.000 2.385 14 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 14 L C -1.726 174.942 176.870 -0.336 0.000 0.990 14 L CA -0.300 54.394 54.840 -0.244 0.000 0.821 14 L CB 1.522 43.497 42.059 -0.140 0.000 1.279 14 L HN 0.662 nan 8.230 nan 0.000 0.412 15 N N 4.389 123.015 118.700 -0.124 0.000 2.417 15 N HA 0.539 5.279 4.740 -0.000 0.000 0.300 15 N C -2.053 173.437 175.510 -0.034 0.000 1.102 15 N CA -1.342 51.675 53.050 -0.054 0.000 0.886 15 N CB 1.984 40.501 38.487 0.048 0.000 1.203 15 N HN 0.460 nan 8.380 nan 0.000 0.496 16 P HA 0.131 nan 4.420 nan 0.000 0.241 16 P C -0.092 177.195 177.300 -0.023 0.000 1.191 16 P CA 0.483 63.572 63.100 -0.018 0.000 0.771 16 P CB 0.426 32.110 31.700 -0.027 0.000 0.929 17 D N 0.301 120.681 120.400 -0.035 0.000 2.265 17 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 17 D C 0.408 176.674 176.300 -0.057 0.000 0.977 17 D CA 0.671 54.660 54.000 -0.018 0.000 0.871 17 D CB -0.572 40.233 40.800 0.009 0.000 0.925 17 D HN 0.201 nan 8.370 nan 0.000 0.485 18 Q N -0.481 119.226 119.800 -0.154 0.000 2.460 18 Q HA -0.165 4.175 4.340 -0.000 0.000 0.311 18 Q C -0.935 174.973 176.000 -0.153 0.000 1.396 18 Q CA 0.569 56.283 55.803 -0.148 0.000 0.838 18 Q CB -2.122 26.664 28.738 0.080 0.000 1.140 18 Q HN 0.441 nan 8.270 nan 0.000 0.415 19 S N -1.364 114.135 115.700 -0.335 0.000 2.502 19 S HA 0.871 5.341 4.470 -0.000 0.000 0.304 19 S C 0.150 174.655 174.600 -0.158 0.000 1.097 19 S CA -0.156 57.970 58.200 -0.123 0.000 1.045 19 S CB 2.517 65.701 63.200 -0.026 0.000 1.019 19 S HN 0.423 nan 8.310 nan 0.000 0.481 20 G N 0.544 109.332 108.800 -0.020 0.000 2.533 20 G HA2 0.673 4.633 3.960 -0.000 0.000 0.304 20 G HA3 0.673 4.633 3.960 -0.000 0.000 0.304 20 G C -1.651 173.028 174.900 -0.368 0.000 1.263 20 G CA -0.740 44.322 45.100 -0.063 0.000 0.964 20 G HN 0.789 nan 8.290 nan 0.000 0.479 21 E N -0.451 119.341 120.200 -0.680 0.000 2.331 21 E HA 0.573 4.923 4.350 -0.000 0.000 0.275 21 E C -2.170 174.353 176.600 -0.129 0.000 0.895 21 E CA -0.762 55.334 56.400 -0.507 0.000 0.753 21 E CB 2.597 31.707 29.700 -0.984 0.000 1.216 21 E HN 0.273 nan 8.360 nan 0.000 0.434 22 F N 5.147 125.055 119.950 -0.070 0.000 2.579 22 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 22 F C -1.434 174.393 175.800 0.044 0.000 1.162 22 F CA -0.478 57.534 58.000 0.020 0.000 0.946 22 F CB 1.151 40.208 39.000 0.095 0.000 1.211 22 F HN 0.519 nan 8.300 nan 0.000 0.447 23 M N 4.283 123.783 119.600 -0.167 0.000 2.644 23 M HA 0.643 5.123 4.480 -0.000 0.000 0.273 23 M C -2.343 173.744 176.300 -0.355 0.000 1.253 23 M CA -0.616 54.592 55.300 -0.153 0.000 0.852 23 M CB 1.791 34.392 32.600 0.003 0.000 1.708 23 M HN 0.238 nan 8.290 nan 0.000 0.471 24 F N 0.979 120.456 119.950 -0.787 0.000 2.450 24 F HA 0.714 5.240 4.527 -0.000 0.000 0.332 24 F C -0.382 175.252 175.800 -0.277 0.000 1.093 24 F CA -0.241 57.401 58.000 -0.596 0.000 1.003 24 F CB 1.420 39.925 39.000 -0.825 0.000 1.151 24 F HN 0.724 nan 8.300 nan 0.000 0.474 25 D N 2.986 123.368 120.400 -0.031 0.000 2.646 25 D HA 0.241 4.881 4.640 -0.000 0.000 0.245 25 D C -1.877 174.510 176.300 0.145 0.000 1.099 25 D CA -0.290 53.746 54.000 0.061 0.000 0.849 25 D CB 1.942 42.744 40.800 0.003 0.000 1.448 25 D HN 0.329 nan 8.370 nan 0.000 0.489 26 F N 3.214 123.188 119.950 0.039 0.000 2.460 26 F HA 0.246 4.773 4.527 -0.000 0.000 0.341 26 F C -0.214 175.615 175.800 0.048 0.000 1.130 26 F CA -0.689 57.333 58.000 0.037 0.000 0.962 26 F CB 0.733 39.744 39.000 0.019 0.000 1.171 26 F HN 0.253 nan 8.300 nan 0.000 0.436 27 D N 4.694 124.783 120.400 -0.519 0.000 2.702 27 D HA -0.187 4.452 4.640 -0.000 0.000 0.233 27 D C 1.280 177.509 176.300 -0.118 0.000 1.164 27 D CA 1.874 55.646 54.000 -0.380 0.000 0.638 27 D CB -1.106 39.363 40.800 -0.551 0.000 1.041 27 D HN 1.245 nan 8.370 nan 0.000 0.422 28 G N -1.108 107.668 108.800 -0.040 0.000 2.241 28 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 28 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 28 G C -0.077 174.873 174.900 0.084 0.000 0.998 28 G CA 0.268 45.386 45.100 0.030 0.000 0.621 28 G HN 0.471 nan 8.290 nan 0.000 0.519 29 D N 0.745 121.215 120.400 0.117 0.000 2.217 29 D HA 0.420 5.060 4.640 -0.000 0.000 0.248 29 D C -0.087 176.328 176.300 0.192 0.000 1.008 29 D CA -0.383 53.709 54.000 0.153 0.000 0.914 29 D CB 1.531 42.449 40.800 0.195 0.000 1.182 29 D HN 0.374 nan 8.370 nan 0.000 0.451 30 E N 1.776 122.088 120.200 0.186 0.000 2.259 30 E HA 0.108 4.458 4.350 -0.000 0.000 0.281 30 E C 0.628 177.413 176.600 0.309 0.000 1.037 30 E CA -0.270 56.250 56.400 0.200 0.000 0.854 30 E CB 0.825 30.638 29.700 0.187 0.000 1.051 30 E HN 0.410 nan 8.360 nan 0.000 0.409 31 I N 4.750 125.486 120.570 0.275 0.000 2.429 31 I HA 0.048 4.217 4.170 -0.000 0.000 0.247 31 I C 0.483 176.943 176.117 0.572 0.000 1.099 31 I CA 0.539 62.099 61.300 0.433 0.000 1.422 31 I CB 0.057 38.249 38.000 0.320 0.000 1.112 31 I HN 0.465 nan 8.210 nan 0.000 0.430 32 F N -0.257 119.802 119.950 0.181 0.000 2.858 32 F HA 0.506 5.033 4.527 -0.000 0.000 0.319 32 F C -1.012 174.809 175.800 0.035 0.000 1.166 32 F CA -1.212 56.756 58.000 -0.054 0.000 0.899 32 F CB 0.850 39.468 39.000 -0.637 0.000 1.332 32 F HN -0.015 nan 8.300 nan 0.000 0.461 33 H N -0.688 118.497 119.070 0.191 0.000 3.008 33 H HA 0.794 5.350 4.556 -0.000 0.000 0.354 33 H C -2.153 173.339 175.328 0.273 0.000 1.252 33 H CA -1.154 54.997 56.048 0.171 0.000 1.117 33 H CB 1.455 31.284 29.762 0.111 0.000 1.857 33 H HN 0.710 nan 8.280 nan 0.000 0.547 34 V N 1.773 121.895 119.914 0.346 0.000 2.435 34 V HA 0.069 4.189 4.120 -0.000 0.000 0.290 34 V C 0.135 176.360 176.094 0.218 0.000 1.030 34 V CA -0.570 61.832 62.300 0.171 0.000 0.881 34 V CB 1.335 33.250 31.823 0.154 0.000 0.983 34 V HN 0.784 nan 8.190 nan 0.000 0.445 35 D N 4.486 124.946 120.400 0.101 0.000 2.352 35 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 35 D C 0.823 177.180 176.300 0.095 0.000 1.224 35 D CA -0.287 53.801 54.000 0.146 0.000 0.879 35 D CB 1.456 42.311 40.800 0.091 0.000 1.057 35 D HN 0.408 nan 8.370 nan 0.000 0.491 36 M N 3.941 123.605 119.600 0.107 0.000 2.149 36 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 36 M C 1.913 178.246 176.300 0.056 0.000 1.064 36 M CA 1.552 56.896 55.300 0.073 0.000 1.102 36 M CB -0.508 32.142 32.600 0.083 0.000 1.369 36 M HN 0.581 nan 8.290 nan 0.000 0.408 37 A N -0.512 122.346 122.820 0.064 0.000 1.845 37 A HA -0.183 4.136 4.320 -0.000 0.000 0.215 37 A C 2.127 179.733 177.584 0.037 0.000 1.195 37 A CA 1.780 53.849 52.037 0.052 0.000 0.616 37 A CB -0.603 18.433 19.000 0.060 0.000 0.832 37 A HN 0.482 nan 8.150 nan 0.000 0.443 38 K N -0.939 119.483 120.400 0.037 0.000 2.525 38 K HA 0.065 4.385 4.320 -0.000 0.000 0.192 38 K C -0.254 176.351 176.600 0.008 0.000 1.029 38 K CA 0.380 56.680 56.287 0.022 0.000 1.029 38 K CB 0.034 32.548 32.500 0.023 0.000 0.814 38 K HN 0.404 nan 8.250 nan 0.000 0.503 39 K N 1.607 122.012 120.400 0.008 0.000 3.077 39 K HA -0.223 4.097 4.320 -0.000 0.000 0.264 39 K C -0.809 175.773 176.600 -0.029 0.000 1.008 39 K CA 1.106 57.386 56.287 -0.011 0.000 0.740 39 K CB -1.225 31.263 32.500 -0.020 0.000 1.273 39 K HN 0.539 nan 8.250 nan 0.000 0.477 40 E N -1.868 118.316 120.200 -0.027 0.000 2.416 40 E HA 0.444 4.794 4.350 -0.000 0.000 0.273 40 E C -0.948 175.597 176.600 -0.091 0.000 0.935 40 E CA -1.211 55.157 56.400 -0.053 0.000 0.784 40 E CB 1.572 31.248 29.700 -0.039 0.000 1.301 40 E HN -0.046 nan 8.360 nan 0.000 0.454 41 T N 1.157 115.619 114.554 -0.152 0.000 2.794 41 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 41 T C -0.335 174.120 174.700 -0.408 0.000 0.949 41 T CA -0.468 61.432 62.100 -0.332 0.000 1.101 41 T CB 0.730 69.266 68.868 -0.553 0.000 0.905 41 T HN 0.295 nan 8.240 nan 0.000 0.516 42 V N 4.504 124.129 119.914 -0.481 0.000 2.313 42 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 42 V C -0.463 175.445 176.094 -0.310 0.000 1.017 42 V CA -1.202 60.876 62.300 -0.371 0.000 0.823 42 V CB 0.288 31.834 31.823 -0.461 0.000 1.010 42 V HN 0.849 nan 8.190 nan 0.000 0.443 43 W N 3.738 125.053 121.300 0.024 0.000 2.190 43 W HA 0.412 5.072 4.660 -0.000 0.000 0.330 43 W C 1.517 178.086 176.519 0.083 0.000 1.299 43 W CA -0.445 56.979 57.345 0.132 0.000 1.215 43 W CB 0.473 29.992 29.460 0.098 0.000 1.147 43 W HN 0.455 nan 8.180 nan 0.000 0.563 44 R N 1.606 122.332 120.500 0.377 0.000 2.096 44 R HA 0.049 4.388 4.340 -0.000 0.000 0.235 44 R C -0.048 176.196 176.300 -0.093 0.000 1.127 44 R CA 1.429 57.634 56.100 0.174 0.000 0.968 44 R CB -0.338 30.122 30.300 0.267 0.000 0.861 44 R HN 0.507 nan 8.270 nan 0.000 0.440 45 L N 0.561 121.530 121.223 -0.422 0.000 2.376 45 L HA 0.266 4.605 4.340 -0.000 0.000 0.275 45 L C 0.922 177.546 176.870 -0.410 0.000 0.987 45 L CA -0.588 53.879 54.840 -0.622 0.000 0.828 45 L CB 1.947 43.276 42.059 -1.216 0.000 1.249 45 L HN 0.195 nan 8.230 nan 0.000 0.409 46 E N 2.187 122.259 120.200 -0.213 0.000 2.108 46 E HA -0.303 4.047 4.350 -0.000 0.000 0.203 46 E C 1.435 177.893 176.600 -0.237 0.000 1.022 46 E CA 2.657 58.969 56.400 -0.146 0.000 0.823 46 E CB 0.264 29.891 29.700 -0.122 0.000 0.744 46 E HN 0.825 nan 8.360 nan 0.000 0.456 47 E N -0.117 119.931 120.200 -0.254 0.000 2.114 47 E HA -0.244 4.105 4.350 -0.000 0.000 0.199 47 E C 1.990 178.442 176.600 -0.246 0.000 1.008 47 E CA 1.567 57.825 56.400 -0.238 0.000 0.810 47 E CB -0.670 29.001 29.700 -0.049 0.000 0.739 47 E HN 0.229 nan 8.360 nan 0.000 0.456 48 F N 1.740 121.537 119.950 -0.254 0.000 2.063 48 F HA -0.089 4.437 4.527 -0.000 0.000 0.298 48 F C 2.732 177.929 175.800 -1.006 0.000 1.109 48 F CA 1.314 59.089 58.000 -0.375 0.000 1.212 48 F CB -1.573 37.364 39.000 -0.104 0.000 0.973 48 F HN 0.203 nan 8.300 nan 0.000 0.480 49 G N -0.592 107.549 108.800 -1.099 0.000 2.653 49 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 49 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 49 G C 1.759 176.167 174.900 -0.820 0.000 1.138 49 G CA 0.248 44.385 45.100 -1.604 0.000 0.782 49 G HN 0.319 nan 8.290 nan 0.000 0.535 50 R N -1.238 118.778 120.500 -0.807 0.000 2.254 50 R HA 0.204 4.543 4.340 -0.000 0.000 0.195 50 R C 1.112 176.952 176.300 -0.767 0.000 0.957 50 R CA 0.330 55.948 56.100 -0.804 0.000 1.024 50 R CB 0.070 29.742 30.300 -1.045 0.000 0.952 50 R HN 0.419 nan 8.270 nan 0.000 0.484 51 F N -0.614 119.167 119.950 -0.281 0.000 2.727 51 F HA 0.435 4.961 4.527 -0.000 0.000 0.302 51 F C 0.775 176.431 175.800 -0.240 0.000 1.107 51 F CA -0.675 57.195 58.000 -0.217 0.000 1.277 51 F CB 0.366 39.259 39.000 -0.179 0.000 1.079 51 F HN -0.147 nan 8.300 nan 0.000 0.594 52 A N -0.256 122.402 122.820 -0.270 0.000 2.486 52 A HA 0.855 5.174 4.320 -0.000 0.000 0.289 52 A C -0.434 177.051 177.584 -0.166 0.000 1.176 52 A CA -0.100 51.814 52.037 -0.205 0.000 0.757 52 A CB 1.202 20.093 19.000 -0.183 0.000 1.337 52 A HN 0.087 nan 8.150 nan 0.000 0.423 53 S N -0.911 114.868 115.700 0.131 0.000 2.596 53 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 53 S C -1.262 173.489 174.600 0.253 0.000 1.155 53 S CA -0.537 57.839 58.200 0.293 0.000 0.827 53 S CB 1.473 64.733 63.200 0.099 0.000 1.130 53 S HN 1.818 nan 8.310 nan 0.000 0.467 54 F N 0.745 120.641 119.950 -0.090 0.000 2.596 54 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 54 F C -0.733 174.937 175.800 -0.217 0.000 1.116 54 F CA -0.618 57.216 58.000 -0.276 0.000 0.957 54 F CB 1.943 40.490 39.000 -0.755 0.000 1.250 54 F HN 0.775 nan 8.300 nan 0.000 0.444 55 E N 4.621 124.169 120.200 -1.087 0.000 1.795 55 E HA 0.398 4.748 4.350 -0.000 0.000 0.261 55 E C 0.920 176.973 176.600 -0.912 0.000 1.238 55 E CA 0.653 56.583 56.400 -0.783 0.000 1.001 55 E CB 0.544 29.901 29.700 -0.571 0.000 1.065 55 E HN 0.708 nan 8.360 nan 0.000 0.418 56 A N 3.962 126.503 122.820 -0.464 0.000 1.958 56 A HA -0.332 3.988 4.320 -0.000 0.000 0.221 56 A C 1.827 179.289 177.584 -0.203 0.000 1.178 56 A CA 1.862 53.778 52.037 -0.201 0.000 0.642 56 A CB -0.380 18.560 19.000 -0.100 0.000 0.816 56 A HN 0.626 nan 8.150 nan 0.000 0.453 57 Q N -0.408 119.267 119.800 -0.209 0.000 2.197 57 Q HA -0.084 4.255 4.340 -0.000 0.000 0.207 57 Q C 2.089 177.990 176.000 -0.166 0.000 0.984 57 Q CA 1.574 57.285 55.803 -0.153 0.000 0.869 57 Q CB -0.951 27.709 28.738 -0.130 0.000 0.906 57 Q HN 0.674 nan 8.270 nan 0.000 0.426 58 G N 0.240 108.897 108.800 -0.239 0.000 2.442 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 58 G C 1.474 176.270 174.900 -0.173 0.000 1.141 58 G CA 0.880 45.874 45.100 -0.175 0.000 0.763 58 G HN 0.476 nan 8.290 nan 0.000 0.554 59 A N 0.656 123.269 122.820 -0.346 0.000 1.940 59 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 59 A C 2.418 179.887 177.584 -0.193 0.000 1.176 59 A CA 1.364 52.998 52.037 -0.671 0.000 0.631 59 A CB -0.363 18.157 19.000 -0.800 0.000 0.814 59 A HN 0.383 nan 8.150 nan 0.000 0.446 60 L N -1.007 120.146 121.223 -0.117 0.000 2.093 60 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 60 L C 3.056 179.911 176.870 -0.024 0.000 1.085 60 L CA 0.947 55.760 54.840 -0.044 0.000 0.755 60 L CB -0.608 41.426 42.059 -0.042 0.000 0.904 60 L HN 0.430 nan 8.230 nan 0.000 0.435 61 A N 0.357 123.161 122.820 -0.028 0.000 1.898 61 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 61 A C 2.048 179.652 177.584 0.034 0.000 1.181 61 A CA 1.932 53.967 52.037 -0.003 0.000 0.620 61 A CB -0.529 18.470 19.000 -0.002 0.000 0.819 61 A HN 0.386 nan 8.150 nan 0.000 0.442 62 N N 0.062 118.813 118.700 0.085 0.000 2.188 62 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 62 N C 1.487 177.067 175.510 0.117 0.000 1.018 62 N CA 1.099 54.242 53.050 0.155 0.000 0.858 62 N CB -0.268 38.425 38.487 0.343 0.000 0.989 62 N HN 0.357 nan 8.380 nan 0.000 0.426 63 I N 0.970 121.603 120.570 0.106 0.000 2.226 63 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 63 I C 2.111 178.179 176.117 -0.083 0.000 1.100 63 I CA 0.768 62.098 61.300 0.049 0.000 1.374 63 I CB -1.408 36.631 38.000 0.064 0.000 1.057 63 I HN 0.042 nan 8.210 nan 0.000 0.413 64 A N 0.349 123.127 122.820 -0.070 0.000 1.972 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 64 A C 2.497 180.021 177.584 -0.101 0.000 1.169 64 A CA 1.610 53.580 52.037 -0.110 0.000 0.635 64 A CB -0.803 18.161 19.000 -0.061 0.000 0.810 64 A HN 0.271 nan 8.150 nan 0.000 0.446 65 V N 0.371 120.258 119.914 -0.045 0.000 2.548 65 V HA -0.170 3.949 4.120 -0.000 0.000 0.249 65 V C 1.932 178.006 176.094 -0.033 0.000 1.055 65 V CA 1.939 64.224 62.300 -0.025 0.000 1.065 65 V CB -0.633 31.197 31.823 0.012 0.000 0.681 65 V HN 0.506 nan 8.190 nan 0.000 0.462 66 D N 0.224 120.603 120.400 -0.034 0.000 2.178 66 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 66 D C 2.163 178.417 176.300 -0.075 0.000 0.974 66 D CA 1.010 55.007 54.000 -0.005 0.000 0.841 66 D CB -0.011 40.830 40.800 0.069 0.000 0.953 66 D HN 0.456 nan 8.370 nan 0.000 0.478 67 K N 1.005 121.226 120.400 -0.298 0.000 2.002 67 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 67 K C 2.252 178.779 176.600 -0.123 0.000 1.048 67 K CA 1.201 57.233 56.287 -0.425 0.000 0.930 67 K CB -0.137 32.004 32.500 -0.599 0.000 0.714 67 K HN -0.018 nan 8.250 nan 0.000 0.438 68 A N 1.972 124.734 122.820 -0.098 0.000 1.940 68 A HA -0.209 4.110 4.320 -0.000 0.000 0.219 68 A C 1.827 179.402 177.584 -0.016 0.000 1.176 68 A CA 1.797 53.809 52.037 -0.040 0.000 0.631 68 A CB -0.526 18.454 19.000 -0.034 0.000 0.814 68 A HN 0.235 nan 8.150 nan 0.000 0.446 69 N N -0.433 118.261 118.700 -0.010 0.000 2.188 69 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 69 N C 1.560 177.081 175.510 0.019 0.000 1.018 69 N CA 1.262 54.316 53.050 0.006 0.000 0.858 69 N CB -0.493 38.003 38.487 0.016 0.000 0.989 69 N HN 0.425 nan 8.380 nan 0.000 0.426 70 L N 1.825 123.077 121.223 0.049 0.000 2.017 70 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 70 L C 2.104 178.993 176.870 0.032 0.000 1.073 70 L CA 1.804 56.691 54.840 0.078 0.000 0.745 70 L CB -0.853 41.322 42.059 0.193 0.000 0.894 70 L HN 0.192 nan 8.230 nan 0.000 0.432 71 E N -0.416 119.804 120.200 0.033 0.000 2.058 71 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 71 E C 2.263 178.843 176.600 -0.034 0.000 0.997 71 E CA 1.906 58.310 56.400 0.007 0.000 0.801 71 E CB -0.228 29.487 29.700 0.024 0.000 0.746 71 E HN 0.642 nan 8.360 nan 0.000 0.450 72 I N 0.411 120.968 120.570 -0.022 0.000 2.226 72 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 72 I C 2.465 178.547 176.117 -0.058 0.000 1.100 72 I CA 0.806 62.086 61.300 -0.033 0.000 1.374 72 I CB -0.180 37.809 38.000 -0.017 0.000 1.057 72 I HN 0.264 nan 8.210 nan 0.000 0.413 73 M N -0.214 119.356 119.600 -0.050 0.000 2.200 73 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 73 M C 2.444 178.673 176.300 -0.119 0.000 1.066 73 M CA 1.677 56.940 55.300 -0.062 0.000 1.127 73 M CB -1.489 31.092 32.600 -0.032 0.000 1.379 73 M HN 0.191 nan 8.290 nan 0.000 0.420 74 T N 0.970 115.434 114.554 -0.150 0.000 2.684 74 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 74 T C 1.903 176.281 174.700 -0.536 0.000 1.036 74 T CA 1.501 63.431 62.100 -0.283 0.000 1.148 74 T CB -0.114 68.599 68.868 -0.259 0.000 0.863 74 T HN 0.396 nan 8.240 nan 0.000 0.436 75 K N 0.497 120.619 120.400 -0.464 0.000 2.097 75 K HA 0.021 4.340 4.320 -0.000 0.000 0.205 75 K C 2.536 179.012 176.600 -0.207 0.000 1.050 75 K CA 0.764 56.792 56.287 -0.431 0.000 0.938 75 K CB -0.125 32.277 32.500 -0.164 0.000 0.718 75 K HN 0.154 nan 8.250 nan 0.000 0.442 76 R N 1.230 121.648 120.500 -0.137 0.000 2.096 76 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 76 R C 1.856 178.116 176.300 -0.066 0.000 1.127 76 R CA 1.889 57.946 56.100 -0.072 0.000 0.968 76 R CB -0.079 30.189 30.300 -0.052 0.000 0.861 76 R HN 0.205 nan 8.270 nan 0.000 0.440 77 S N 0.173 115.815 115.700 -0.096 0.000 2.631 77 S HA 0.053 4.523 4.470 -0.000 0.000 0.217 77 S C 0.111 174.688 174.600 -0.038 0.000 0.958 77 S CA -0.089 58.075 58.200 -0.061 0.000 0.920 77 S CB -0.044 63.120 63.200 -0.060 0.000 0.776 77 S HN 0.391 nan 8.310 nan 0.000 0.517 78 N N 1.216 119.889 118.700 -0.045 0.000 2.738 78 N HA -0.214 4.525 4.740 -0.000 0.000 0.249 78 N C -0.983 174.651 175.510 0.207 0.000 1.047 78 N CA 1.052 54.164 53.050 0.104 0.000 0.707 78 N CB -2.295 36.253 38.487 0.101 0.000 0.937 78 N HN 0.655 nan 8.380 nan 0.000 0.545 79 Y N -3.178 117.124 120.300 0.004 0.000 3.168 79 Y HA -0.274 4.276 4.550 -0.000 0.000 0.207 79 Y C 0.622 176.521 175.900 -0.000 0.000 1.280 79 Y CA 1.058 59.160 58.100 0.002 0.000 1.235 79 Y CB -2.514 35.945 38.460 -0.001 0.000 1.370 79 Y HN 0.109 nan 8.280 nan 0.000 0.537 80 T N 2.302 116.885 114.554 0.048 0.000 2.727 80 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 80 T C -1.419 173.297 174.700 0.028 0.000 0.915 80 T CA -1.048 61.075 62.100 0.039 0.000 1.066 80 T CB 0.720 69.598 68.868 0.017 0.000 0.891 80 T HN 0.042 nan 8.240 nan 0.000 0.516 81 P HA 0.318 nan 4.420 nan 0.000 0.272 81 P C 0.094 177.408 177.300 0.024 0.000 1.240 81 P CA -0.799 62.317 63.100 0.026 0.000 0.791 81 P CB 0.633 32.345 31.700 0.019 0.000 0.978 82 I N -0.032 120.554 120.570 0.027 0.000 2.720 82 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 82 I C -0.259 175.888 176.117 0.050 0.000 1.090 82 I CA -0.048 61.275 61.300 0.039 0.000 1.384 82 I CB 0.784 38.813 38.000 0.048 0.000 1.420 82 I HN 0.233 nan 8.210 nan 0.000 0.575 83 T N 6.292 120.879 114.554 0.056 0.000 2.744 83 T HA 0.252 4.602 4.350 -0.000 0.000 0.291 83 T C -0.179 174.581 174.700 0.101 0.000 0.957 83 T CA -0.579 61.559 62.100 0.064 0.000 1.002 83 T CB 0.097 68.994 68.868 0.048 0.000 0.919 83 T HN 0.490 nan 8.240 nan 0.000 0.468 84 N N 2.479 121.258 118.700 0.131 0.000 2.454 84 N HA 0.134 4.874 4.740 -0.000 0.000 0.260 84 N C -0.639 174.980 175.510 0.180 0.000 1.218 84 N CA 0.029 53.207 53.050 0.214 0.000 0.904 84 N CB 0.843 39.479 38.487 0.249 0.000 1.065 84 N HN 0.282 nan 8.380 nan 0.000 0.462 85 V N 4.773 124.807 119.914 0.200 0.000 2.376 85 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 85 V C -2.107 173.996 176.094 0.014 0.000 1.015 85 V CA -1.778 60.577 62.300 0.092 0.000 0.834 85 V CB 1.888 33.744 31.823 0.055 0.000 1.001 85 V HN 0.522 nan 8.190 nan 0.000 0.428 86 P HA 0.277 nan 4.420 nan 0.000 0.269 86 P C -2.686 174.478 177.300 -0.227 0.000 1.215 86 P CA -1.222 61.770 63.100 -0.179 0.000 0.780 86 P CB -0.025 31.639 31.700 -0.059 0.000 0.898 87 P HA 0.270 nan 4.420 nan 0.000 0.278 87 P C -0.870 176.307 177.300 -0.204 0.000 1.258 87 P CA -0.366 62.568 63.100 -0.277 0.000 0.811 87 P CB 0.601 31.950 31.700 -0.585 0.000 1.063 88 E N 0.541 120.630 120.200 -0.184 0.000 2.158 88 E HA 0.442 4.792 4.350 -0.000 0.000 0.271 88 E C -1.455 175.009 176.600 -0.227 0.000 0.911 88 E CA -0.788 55.515 56.400 -0.162 0.000 0.767 88 E CB 0.918 30.542 29.700 -0.128 0.000 1.120 88 E HN 0.070 nan 8.360 nan 0.000 0.405 89 V N 3.472 123.276 119.914 -0.185 0.000 2.628 89 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 89 V C -0.319 175.718 176.094 -0.095 0.000 1.045 89 V CA -0.586 61.595 62.300 -0.199 0.000 0.905 89 V CB 2.085 33.778 31.823 -0.217 0.000 0.997 89 V HN 0.782 nan 8.190 nan 0.000 0.436 90 T N 2.970 117.494 114.554 -0.051 0.000 2.916 90 T HA 0.630 4.979 4.350 -0.000 0.000 0.298 90 T C -0.914 173.838 174.700 0.086 0.000 1.031 90 T CA -0.463 61.673 62.100 0.061 0.000 0.993 90 T CB 1.946 70.909 68.868 0.157 0.000 1.045 90 T HN 0.362 nan 8.240 nan 0.000 0.454 91 V N 4.856 124.840 119.914 0.116 0.000 2.540 91 V HA 0.817 4.937 4.120 -0.000 0.000 0.302 91 V C -0.340 175.849 176.094 0.159 0.000 1.035 91 V CA -0.771 61.615 62.300 0.145 0.000 0.873 91 V CB 1.332 33.263 31.823 0.180 0.000 0.992 91 V HN 0.845 nan 8.190 nan 0.000 0.428 92 L N 2.108 123.392 121.223 0.100 0.000 2.720 92 L HA 0.920 5.259 4.340 -0.000 0.000 0.261 92 L C -0.334 176.509 176.870 -0.046 0.000 1.046 92 L CA -0.732 54.148 54.840 0.067 0.000 0.886 92 L CB 2.304 44.433 42.059 0.117 0.000 1.493 92 L HN 0.624 nan 8.230 nan 0.000 0.407 93 T N -3.304 111.222 114.554 -0.046 0.000 2.936 93 T HA 0.265 4.615 4.350 -0.000 0.000 0.282 93 T C 0.544 175.261 174.700 0.029 0.000 1.003 93 T CA -0.156 61.906 62.100 -0.064 0.000 1.005 93 T CB 1.675 70.511 68.868 -0.054 0.000 1.097 93 T HN 0.829 nan 8.240 nan 0.000 0.532 94 N N 0.045 118.762 118.700 0.027 0.000 2.188 94 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 94 N C 0.348 175.874 175.510 0.026 0.000 1.018 94 N CA 0.863 53.931 53.050 0.029 0.000 0.858 94 N CB 0.125 38.611 38.487 -0.002 0.000 0.989 94 N HN 0.818 nan 8.380 nan 0.000 0.426 95 S N -0.934 114.782 115.700 0.028 0.000 2.672 95 S HA 0.449 4.919 4.470 -0.000 0.000 0.271 95 S C -3.019 171.621 174.600 0.067 0.000 1.171 95 S CA -1.280 56.943 58.200 0.037 0.000 0.817 95 S CB 1.519 64.725 63.200 0.011 0.000 1.150 95 S HN -0.140 nan 8.310 nan 0.000 0.478 96 P HA 0.186 nan 4.420 nan 0.000 0.264 96 P C -0.871 176.504 177.300 0.125 0.000 1.183 96 P CA -0.110 63.058 63.100 0.114 0.000 0.763 96 P CB 0.209 31.961 31.700 0.087 0.000 0.807 97 V N 4.164 124.212 119.914 0.223 0.000 2.498 97 V HA 0.223 4.342 4.120 -0.000 0.000 0.279 97 V C 0.506 176.730 176.094 0.217 0.000 1.048 97 V CA 0.088 62.534 62.300 0.244 0.000 0.967 97 V CB 0.638 32.778 31.823 0.528 0.000 0.988 97 V HN 0.511 nan 8.190 nan 0.000 0.473 98 E N 3.976 124.194 120.200 0.031 0.000 2.246 98 E HA 0.457 4.807 4.350 -0.000 0.000 0.266 98 E C -1.060 175.426 176.600 -0.189 0.000 0.880 98 E CA -0.832 55.559 56.400 -0.015 0.000 0.762 98 E CB 2.423 32.117 29.700 -0.010 0.000 1.180 98 E HN 0.528 nan 8.360 nan 0.000 0.416 99 L N 3.332 124.381 121.223 -0.289 0.000 2.559 99 L HA -0.040 4.300 4.340 -0.000 0.000 0.282 99 L C 0.901 177.650 176.870 -0.201 0.000 1.232 99 L CA 0.639 55.268 54.840 -0.351 0.000 0.885 99 L CB -0.143 41.750 42.059 -0.276 0.000 1.131 99 L HN 0.717 nan 8.230 nan 0.000 0.498 100 R N 0.068 120.449 120.500 -0.198 0.000 3.953 100 R HA -0.153 4.187 4.340 -0.000 0.000 0.340 100 R C -0.643 175.569 176.300 -0.147 0.000 1.195 100 R CA 0.702 56.716 56.100 -0.143 0.000 0.929 100 R CB -1.293 28.950 30.300 -0.094 0.000 1.402 100 R HN 0.551 nan 8.270 nan 0.000 0.540 101 E N 0.588 120.675 120.200 -0.188 0.000 2.165 101 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 101 E C -2.414 174.041 176.600 -0.243 0.000 0.889 101 E CA -2.581 53.717 56.400 -0.170 0.000 0.756 101 E CB 1.443 31.066 29.700 -0.129 0.000 1.131 101 E HN -0.116 nan 8.360 nan 0.000 0.411 102 P HA -0.049 nan 4.420 nan 0.000 0.261 102 P C -0.156 176.976 177.300 -0.279 0.000 1.173 102 P CA 0.627 63.580 63.100 -0.246 0.000 0.760 102 P CB 0.562 32.168 31.700 -0.155 0.000 0.783 103 N N 1.415 119.880 118.700 -0.393 0.000 3.204 103 N HA 0.543 5.283 4.740 -0.000 0.000 0.285 103 N C -1.950 173.475 175.510 -0.142 0.000 1.536 103 N CA -0.445 52.421 53.050 -0.306 0.000 0.832 103 N CB 1.917 40.139 38.487 -0.441 0.000 1.645 103 N HN -0.032 nan 8.380 nan 0.000 0.586 104 V N 1.565 121.485 119.914 0.009 0.000 2.668 104 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 104 V C -0.316 175.780 176.094 0.002 0.000 1.071 104 V CA -0.691 61.639 62.300 0.049 0.000 0.894 104 V CB 1.932 33.749 31.823 -0.009 0.000 1.008 104 V HN 0.475 nan 8.190 nan 0.000 0.425 105 L N 5.223 126.299 121.223 -0.246 0.000 2.292 105 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 105 L C -0.620 176.219 176.870 -0.052 0.000 1.065 105 L CA -0.254 54.314 54.840 -0.454 0.000 0.806 105 L CB 1.320 42.705 42.059 -1.123 0.000 1.175 105 L HN 0.512 nan 8.230 nan 0.000 0.431 106 I N 3.149 123.811 120.570 0.154 0.000 2.362 106 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 106 I C -0.489 175.822 176.117 0.323 0.000 0.994 106 I CA -0.363 61.136 61.300 0.332 0.000 1.158 106 I CB 1.838 40.038 38.000 0.334 0.000 1.315 106 I HN 0.541 nan 8.210 nan 0.000 0.451 107 c N 7.854 126.631 118.600 0.295 0.000 2.251 107 c HA 0.468 5.038 4.570 -0.000 0.000 0.323 107 c C -0.379 173.699 174.090 -0.020 0.000 1.241 107 c CA -0.546 55.783 56.329 -0.001 0.000 1.601 107 c CB -0.382 41.821 42.510 -0.512 0.000 2.251 107 c HN 0.603 nan 8.230 nan 0.000 0.488 108 F N 7.721 127.536 119.950 -0.226 0.000 2.385 108 F HA 0.705 5.231 4.527 -0.000 0.000 0.360 108 F C -0.492 175.120 175.800 -0.313 0.000 1.122 108 F CA -1.374 56.388 58.000 -0.398 0.000 1.090 108 F CB 0.600 39.388 39.000 -0.352 0.000 1.150 108 F HN 0.465 nan 8.300 nan 0.000 0.472 109 I N 5.926 126.117 120.570 -0.631 0.000 2.339 109 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 109 I C -0.483 175.277 176.117 -0.595 0.000 0.994 109 I CA -0.166 60.804 61.300 -0.550 0.000 1.191 109 I CB 1.252 39.004 38.000 -0.414 0.000 1.343 109 I HN 0.463 nan 8.210 nan 0.000 0.458 110 D N 4.147 124.213 120.400 -0.556 0.000 2.523 110 D HA 0.458 5.098 4.640 -0.000 0.000 0.236 110 D C -0.721 175.549 176.300 -0.051 0.000 1.094 110 D CA -0.749 52.999 54.000 -0.420 0.000 0.942 110 D CB 1.380 41.697 40.800 -0.805 0.000 1.447 110 D HN 0.354 nan 8.370 nan 0.000 0.479 111 K N 0.473 120.812 120.400 -0.101 0.000 3.278 111 K HA -0.192 4.128 4.320 -0.000 0.000 0.270 111 K C -0.816 175.779 176.600 -0.009 0.000 0.955 111 K CA 0.762 56.995 56.287 -0.090 0.000 0.723 111 K CB -1.802 30.651 32.500 -0.077 0.000 1.382 111 K HN 0.365 nan 8.250 nan 0.000 0.461 112 F N -2.913 116.974 119.950 -0.106 0.000 2.650 112 F HA 0.845 5.372 4.527 -0.000 0.000 0.320 112 F C -0.258 175.582 175.800 0.067 0.000 1.091 112 F CA -0.962 56.957 58.000 -0.135 0.000 0.962 112 F CB 2.368 41.142 39.000 -0.377 0.000 1.363 112 F HN -0.123 nan 8.300 nan 0.000 0.482 113 T N 1.652 116.353 114.554 0.246 0.000 2.893 113 T HA 0.460 4.810 4.350 -0.000 0.000 0.337 113 T C -3.215 171.703 174.700 0.363 0.000 1.587 113 T CA -1.177 61.075 62.100 0.254 0.000 1.066 113 T CB 1.912 70.882 68.868 0.170 0.000 1.414 113 T HN 0.672 nan 8.240 nan 0.000 0.488 114 P HA 0.327 nan 4.420 nan 0.000 0.274 114 P C -2.683 174.523 177.300 -0.156 0.000 1.260 114 P CA -1.332 61.769 63.100 0.002 0.000 0.793 114 P CB -0.547 31.161 31.700 0.013 0.000 1.048 115 P HA 0.146 nan 4.420 nan 0.000 0.231 115 P C -0.928 175.647 177.300 -1.209 0.000 1.756 115 P CA 0.545 62.802 63.100 -1.406 0.000 0.990 115 P CB -0.325 29.928 31.700 -2.413 0.000 1.973 116 V N 1.590 121.247 119.914 -0.428 0.000 2.610 116 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 116 V C -0.066 175.862 176.094 -0.277 0.000 1.067 116 V CA -0.811 61.277 62.300 -0.353 0.000 0.894 116 V CB 2.547 33.975 31.823 -0.659 0.000 1.015 116 V HN 0.101 nan 8.190 nan 0.000 0.432 117 V N 1.438 121.331 119.914 -0.035 0.000 3.147 117 V HA 0.761 4.880 4.120 -0.000 0.000 0.306 117 V C -1.165 174.830 176.094 -0.165 0.000 1.209 117 V CA -0.816 61.371 62.300 -0.189 0.000 1.023 117 V CB 2.794 34.478 31.823 -0.232 0.000 1.059 117 V HN 0.662 nan 8.190 nan 0.000 0.435 118 N N 1.200 119.763 118.700 -0.228 0.000 2.407 118 N HA 0.719 5.458 4.740 -0.000 0.000 0.277 118 N C -1.152 174.197 175.510 -0.269 0.000 0.995 118 N CA -0.217 52.722 53.050 -0.185 0.000 0.903 118 N CB 1.989 40.387 38.487 -0.148 0.000 1.218 118 N HN 0.695 nan 8.380 nan 0.000 0.487 119 V N 1.807 121.527 119.914 -0.323 0.000 2.487 119 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 119 V C -0.107 175.741 176.094 -0.409 0.000 1.028 119 V CA -0.437 61.539 62.300 -0.540 0.000 0.860 119 V CB 1.910 33.051 31.823 -1.137 0.000 0.991 119 V HN 0.557 nan 8.190 nan 0.000 0.427 120 T N 3.604 117.942 114.554 -0.359 0.000 2.881 120 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 120 T C -0.931 173.665 174.700 -0.174 0.000 1.000 120 T CA -0.394 61.597 62.100 -0.182 0.000 0.978 120 T CB 1.045 69.869 68.868 -0.074 0.000 0.997 120 T HN 0.559 nan 8.240 nan 0.000 0.443 121 W N 3.026 124.311 121.300 -0.026 0.000 2.316 121 W HA 0.642 5.302 4.660 -0.000 0.000 0.321 121 W C -0.360 176.191 176.519 0.054 0.000 1.203 121 W CA -0.769 56.582 57.345 0.010 0.000 1.214 121 W CB 0.703 30.175 29.460 0.020 0.000 1.169 121 W HN 0.299 nan 8.180 nan 0.000 0.561 122 L N 3.911 125.368 121.223 0.390 0.000 2.381 122 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 122 L C -0.142 176.877 176.870 0.249 0.000 0.988 122 L CA -1.105 53.885 54.840 0.249 0.000 0.824 122 L CB 1.899 44.050 42.059 0.153 0.000 1.263 122 L HN 0.345 nan 8.230 nan 0.000 0.410 123 R N 4.210 124.786 120.500 0.126 0.000 2.337 123 R HA 0.298 4.638 4.340 -0.000 0.000 0.319 123 R C -0.554 175.683 176.300 -0.105 0.000 0.954 123 R CA -0.373 55.648 56.100 -0.131 0.000 0.840 123 R CB 0.546 30.775 30.300 -0.118 0.000 1.164 123 R HN 0.754 nan 8.270 nan 0.000 0.472 124 N N 3.287 121.915 118.700 -0.121 0.000 2.740 124 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 124 N C 0.638 176.149 175.510 0.001 0.000 1.062 124 N CA 1.480 54.501 53.050 -0.048 0.000 0.704 124 N CB -1.242 37.210 38.487 -0.058 0.000 0.968 124 N HN 1.089 nan 8.380 nan 0.000 0.547 125 G N -1.434 107.383 108.800 0.028 0.000 2.234 125 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 125 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 125 G C 0.099 175.024 174.900 0.042 0.000 0.987 125 G CA 1.015 46.138 45.100 0.038 0.000 0.625 125 G HN 0.535 nan 8.290 nan 0.000 0.532 126 K N 1.232 121.657 120.400 0.042 0.000 2.138 126 K HA 0.500 4.819 4.320 -0.000 0.000 0.263 126 K C -2.595 174.054 176.600 0.081 0.000 0.965 126 K CA -2.108 54.210 56.287 0.051 0.000 0.868 126 K CB 1.651 34.175 32.500 0.040 0.000 1.083 126 K HN -0.016 nan 8.250 nan 0.000 0.443 127 P HA 0.008 nan 4.420 nan 0.000 0.268 127 P C -1.094 176.280 177.300 0.123 0.000 1.205 127 P CA -0.188 62.975 63.100 0.106 0.000 0.771 127 P CB 0.637 32.384 31.700 0.078 0.000 0.858 128 V N 2.666 122.682 119.914 0.170 0.000 2.531 128 V HA 0.359 4.479 4.120 -0.000 0.000 0.301 128 V C 0.950 177.142 176.094 0.164 0.000 1.034 128 V CA -0.069 62.326 62.300 0.157 0.000 0.865 128 V CB 1.569 33.496 31.823 0.174 0.000 0.995 128 V HN 0.734 nan 8.190 nan 0.000 0.424 129 T N -0.756 113.869 114.554 0.120 0.000 2.989 129 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 129 T C 0.777 175.530 174.700 0.090 0.000 0.981 129 T CA 0.212 62.385 62.100 0.121 0.000 0.980 129 T CB 0.180 69.109 68.868 0.102 0.000 1.133 129 T HN 0.496 nan 8.240 nan 0.000 0.489 130 T N 2.312 116.906 114.554 0.066 0.000 2.908 130 T HA 0.417 4.766 4.350 -0.000 0.000 0.301 130 T C 1.581 176.301 174.700 0.032 0.000 1.019 130 T CA 1.101 63.229 62.100 0.047 0.000 1.152 130 T CB 0.121 69.013 68.868 0.040 0.000 0.966 130 T HN 0.944 nan 8.240 nan 0.000 0.540 131 G N 1.895 110.713 108.800 0.030 0.000 2.220 131 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.269 131 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.269 131 G C 0.429 175.345 174.900 0.028 0.000 0.977 131 G CA 0.325 45.435 45.100 0.016 0.000 0.634 131 G HN 1.347 nan 8.290 nan 0.000 0.539 132 V N -0.314 119.635 119.914 0.058 0.000 2.924 132 V HA 0.824 4.944 4.120 -0.000 0.000 0.305 132 V C 0.367 176.555 176.094 0.156 0.000 1.073 132 V CA 0.496 62.869 62.300 0.121 0.000 1.098 132 V CB 1.510 33.469 31.823 0.227 0.000 1.000 132 V HN 1.790 nan 8.190 nan 0.000 0.484 133 S N 2.226 118.055 115.700 0.215 0.000 2.671 133 S HA 0.859 5.329 4.470 -0.000 0.000 0.277 133 S C -0.918 173.767 174.600 0.141 0.000 1.165 133 S CA -0.318 57.989 58.200 0.178 0.000 0.822 133 S CB 2.193 65.498 63.200 0.175 0.000 1.150 133 S HN 1.411 nan 8.310 nan 0.000 0.479 134 E N -0.702 119.513 120.200 0.024 0.000 2.429 134 E HA 0.590 4.940 4.350 -0.000 0.000 0.280 134 E C -1.183 175.368 176.600 -0.080 0.000 1.068 134 E CA -1.126 55.130 56.400 -0.239 0.000 0.837 134 E CB 1.151 30.386 29.700 -0.775 0.000 1.357 134 E HN 0.807 nan 8.360 nan 0.000 0.455 135 T N -1.772 112.719 114.554 -0.105 0.000 2.948 135 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 135 T C 0.852 175.472 174.700 -0.133 0.000 1.019 135 T CA -0.247 61.848 62.100 -0.008 0.000 1.013 135 T CB 1.203 70.145 68.868 0.123 0.000 1.117 135 T HN 0.697 nan 8.240 nan 0.000 0.533 136 V N -1.234 118.599 119.914 -0.135 0.000 3.698 136 V HA 0.523 4.643 4.120 -0.000 0.000 0.280 136 V C 0.066 176.100 176.094 -0.100 0.000 0.995 136 V CA -1.082 61.121 62.300 -0.162 0.000 1.000 136 V CB -0.612 31.067 31.823 -0.239 0.000 1.248 136 V HN 0.736 nan 8.190 nan 0.000 0.429 137 F N 1.497 121.531 119.950 0.139 0.000 2.471 137 F HA 0.522 5.049 4.527 -0.000 0.000 0.365 137 F C 0.347 176.339 175.800 0.320 0.000 1.095 137 F CA -0.173 57.948 58.000 0.203 0.000 1.174 137 F CB 0.013 39.024 39.000 0.018 0.000 1.105 137 F HN 0.230 nan 8.300 nan 0.000 0.535 138 L N 6.040 127.509 121.223 0.410 0.000 2.292 138 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 138 L C -2.303 174.745 176.870 0.297 0.000 1.065 138 L CA -2.215 52.828 54.840 0.338 0.000 0.806 138 L CB 0.869 43.113 42.059 0.307 0.000 1.175 138 L HN 0.322 nan 8.230 nan 0.000 0.431 139 P HA 0.204 nan 4.420 nan 0.000 0.269 139 P C -0.894 176.338 177.300 -0.115 0.000 1.209 139 P CA -0.145 62.914 63.100 -0.068 0.000 0.776 139 P CB 0.610 32.297 31.700 -0.023 0.000 0.876 140 R N 1.554 121.895 120.500 -0.264 0.000 2.711 140 R HA 0.223 4.563 4.340 -0.000 0.000 0.284 140 R C 1.072 177.216 176.300 -0.260 0.000 0.968 140 R CA -0.636 55.337 56.100 -0.211 0.000 0.924 140 R CB 1.233 31.384 30.300 -0.249 0.000 1.162 140 R HN 0.472 nan 8.270 nan 0.000 0.465 141 E N 0.799 120.868 120.200 -0.219 0.000 2.331 141 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 141 E C 0.301 176.558 176.600 -0.573 0.000 1.008 141 E CA 1.309 57.545 56.400 -0.274 0.000 0.843 141 E CB 0.131 29.731 29.700 -0.167 0.000 0.761 141 E HN 0.519 nan 8.360 nan 0.000 0.507 142 D N -1.428 118.652 120.400 -0.534 0.000 2.340 142 D HA -0.044 4.596 4.640 -0.000 0.000 0.217 142 D C -0.340 175.530 176.300 -0.716 0.000 1.081 142 D CA -0.009 53.623 54.000 -0.614 0.000 0.842 142 D CB -0.415 40.206 40.800 -0.298 0.000 0.934 142 D HN 0.280 nan 8.370 nan 0.000 0.511 143 H N -1.814 117.103 119.070 -0.255 0.000 3.109 143 H HA -0.130 4.425 4.556 -0.000 0.000 0.245 143 H C 0.046 175.050 175.328 -0.541 0.000 1.187 143 H CA 0.451 56.279 56.048 -0.366 0.000 1.136 143 H CB -2.009 27.614 29.762 -0.231 0.000 1.243 143 H HN 0.230 nan 8.280 nan 0.000 0.328 144 L N -0.644 120.289 121.223 -0.484 0.000 2.751 144 L HA 0.643 4.983 4.340 -0.000 0.000 0.241 144 L C 0.385 176.739 176.870 -0.860 0.000 1.146 144 L CA -0.798 53.752 54.840 -0.483 0.000 0.879 144 L CB 0.436 42.333 42.059 -0.271 0.000 1.687 144 L HN -0.050 nan 8.230 nan 0.000 0.527 145 F N -1.363 118.261 119.950 -0.543 0.000 2.620 145 F HA 0.615 5.141 4.527 -0.000 0.000 0.320 145 F C -0.326 175.124 175.800 -0.583 0.000 1.069 145 F CA -0.773 56.896 58.000 -0.553 0.000 0.953 145 F CB 1.728 40.354 39.000 -0.623 0.000 1.322 145 F HN 0.176 nan 8.300 nan 0.000 0.479 146 R N 0.549 121.044 120.500 -0.008 0.000 2.912 146 R HA 0.833 5.173 4.340 -0.000 0.000 0.262 146 R C -1.548 174.867 176.300 0.192 0.000 1.057 146 R CA -1.333 54.804 56.100 0.063 0.000 0.981 146 R CB 2.625 33.053 30.300 0.214 0.000 1.201 146 R HN 0.589 nan 8.270 nan 0.000 0.484 147 K N 1.034 121.489 120.400 0.091 0.000 2.589 147 K HA 0.396 4.716 4.320 -0.000 0.000 0.265 147 K C -1.896 174.694 176.600 -0.017 0.000 0.935 147 K CA -0.566 55.780 56.287 0.098 0.000 0.850 147 K CB 1.335 33.842 32.500 0.012 0.000 1.372 147 K HN 0.361 nan 8.250 nan 0.000 0.420 148 F N 1.807 121.752 119.950 -0.007 0.000 2.520 148 F HA 0.434 4.961 4.527 -0.000 0.000 0.322 148 F C -0.333 175.189 175.800 -0.463 0.000 1.103 148 F CA -0.523 57.375 58.000 -0.171 0.000 0.926 148 F CB 1.799 40.637 39.000 -0.270 0.000 1.154 148 F HN 0.466 nan 8.300 nan 0.000 0.453 149 H N 1.443 120.330 119.070 -0.305 0.000 2.538 149 H HA 0.577 5.132 4.556 -0.000 0.000 0.353 149 H C -1.446 173.844 175.328 -0.064 0.000 1.109 149 H CA -0.805 55.147 56.048 -0.160 0.000 1.192 149 H CB 1.451 31.128 29.762 -0.141 0.000 1.555 149 H HN 0.430 nan 8.280 nan 0.000 0.518 150 Y N 1.891 122.476 120.300 0.476 0.000 2.446 150 Y HA 0.458 5.008 4.550 -0.000 0.000 0.345 150 Y C -0.945 174.972 175.900 0.029 0.000 0.984 150 Y CA -1.152 57.113 58.100 0.274 0.000 1.058 150 Y CB 1.771 40.299 38.460 0.113 0.000 1.220 150 Y HN 0.396 nan 8.280 nan 0.000 0.455 151 L N 5.431 126.518 121.223 -0.226 0.000 2.471 151 L HA 0.639 4.979 4.340 -0.000 0.000 0.263 151 L C -3.093 173.563 176.870 -0.358 0.000 0.985 151 L CA -2.391 52.085 54.840 -0.607 0.000 0.868 151 L CB 1.490 42.560 42.059 -1.648 0.000 1.203 151 L HN 0.270 nan 8.230 nan 0.000 0.429 152 P HA 0.422 nan 4.420 nan 0.000 0.271 152 P C -1.399 175.925 177.300 0.041 0.000 1.216 152 P CA 0.271 63.347 63.100 -0.040 0.000 0.776 152 P CB 0.505 32.174 31.700 -0.053 0.000 0.881 153 F N 0.579 120.380 119.950 -0.248 0.000 2.741 153 F HA 0.524 5.051 4.527 -0.000 0.000 0.311 153 F C -2.455 173.268 175.800 -0.130 0.000 1.149 153 F CA -1.484 56.393 58.000 -0.205 0.000 0.930 153 F CB 0.574 39.368 39.000 -0.344 0.000 1.312 153 F HN -0.043 nan 8.300 nan 0.000 0.450 154 L N 3.039 124.125 121.223 -0.227 0.000 2.262 154 L HA 0.529 4.868 4.340 -0.000 0.000 0.288 154 L C -2.479 174.241 176.870 -0.250 0.000 1.035 154 L CA -1.768 52.886 54.840 -0.309 0.000 0.820 154 L CB 1.201 43.192 42.059 -0.113 0.000 1.204 154 L HN 0.378 nan 8.230 nan 0.000 0.424 155 P HA 0.082 nan 4.420 nan 0.000 0.268 155 P C -0.658 176.586 177.300 -0.093 0.000 1.204 155 P CA 0.013 63.029 63.100 -0.140 0.000 0.768 155 P CB 0.979 32.495 31.700 -0.306 0.000 0.842 156 S N -0.285 115.452 115.700 0.060 0.000 2.588 156 S HA 0.421 4.891 4.470 -0.000 0.000 0.275 156 S C 0.954 175.601 174.600 0.078 0.000 1.130 156 S CA -0.144 58.065 58.200 0.015 0.000 0.855 156 S CB 1.070 64.314 63.200 0.074 0.000 1.116 156 S HN 0.427 nan 8.310 nan 0.000 0.472 157 T N -1.303 113.304 114.554 0.089 0.000 3.023 157 T HA 0.064 4.413 4.350 -0.000 0.000 0.266 157 T C 0.961 175.738 174.700 0.129 0.000 1.093 157 T CA 0.951 63.165 62.100 0.190 0.000 1.129 157 T CB -0.529 68.437 68.868 0.164 0.000 0.899 157 T HN 0.736 nan 8.240 nan 0.000 0.491 158 E N 1.027 121.280 120.200 0.087 0.000 2.385 158 E HA 0.067 4.416 4.350 -0.000 0.000 0.194 158 E C -0.279 176.341 176.600 0.033 0.000 1.013 158 E CA 0.160 56.593 56.400 0.055 0.000 0.866 158 E CB 0.096 29.818 29.700 0.038 0.000 0.832 158 E HN 0.543 nan 8.360 nan 0.000 0.500 159 D N 1.101 121.530 120.400 0.048 0.000 2.210 159 D HA 0.271 4.911 4.640 -0.000 0.000 0.249 159 D C -0.660 175.579 176.300 -0.103 0.000 1.062 159 D CA -0.289 53.675 54.000 -0.060 0.000 0.891 159 D CB 2.458 43.228 40.800 -0.051 0.000 1.186 159 D HN -0.223 nan 8.370 nan 0.000 0.432 160 V N 2.725 122.486 119.914 -0.255 0.000 2.604 160 V HA 0.379 4.499 4.120 -0.000 0.000 0.305 160 V C -1.135 174.747 176.094 -0.353 0.000 1.043 160 V CA -0.580 61.619 62.300 -0.168 0.000 0.888 160 V CB 1.217 33.058 31.823 0.030 0.000 0.995 160 V HN 0.405 nan 8.190 nan 0.000 0.429 161 Y N 2.106 122.426 120.300 0.032 0.000 2.524 161 Y HA 0.675 5.225 4.550 -0.001 0.000 0.344 161 Y C -0.052 175.895 175.900 0.079 0.000 1.012 161 Y CA -0.984 57.166 58.100 0.083 0.000 1.068 161 Y CB 1.991 40.499 38.460 0.079 0.000 1.249 161 Y HN 0.502 nan 8.280 nan 0.000 0.468 162 D N 0.607 121.229 120.400 0.369 0.000 2.934 162 D HA 0.202 4.841 4.640 -0.000 0.000 0.230 162 D C -1.586 174.830 176.300 0.194 0.000 1.204 162 D CA -0.307 53.853 54.000 0.265 0.000 0.873 162 D CB 2.645 43.575 40.800 0.216 0.000 1.645 162 D HN 0.551 nan 8.370 nan 0.000 0.502 163 c N 3.241 121.835 118.600 -0.010 0.000 2.251 163 c HA 0.455 5.025 4.570 -0.000 0.000 0.323 163 c C 0.244 174.168 174.090 -0.277 0.000 1.241 163 c CA -0.561 55.540 56.329 -0.380 0.000 1.601 163 c CB -0.507 41.623 42.510 -0.633 0.000 2.251 163 c HN 0.492 nan 8.230 nan 0.000 0.488 164 R N 4.767 125.108 120.500 -0.264 0.000 2.265 164 R HA 0.682 5.022 4.340 -0.000 0.000 0.319 164 R C -1.321 174.812 176.300 -0.278 0.000 1.006 164 R CA -0.259 55.720 56.100 -0.201 0.000 0.880 164 R CB 1.035 31.264 30.300 -0.120 0.000 1.077 164 R HN 0.661 nan 8.270 nan 0.000 0.454 165 V N 4.446 124.208 119.914 -0.253 0.000 2.487 165 V HA 0.304 4.424 4.120 -0.000 0.000 0.298 165 V C -0.547 175.417 176.094 -0.217 0.000 1.028 165 V CA -0.774 61.351 62.300 -0.290 0.000 0.860 165 V CB 1.795 33.409 31.823 -0.348 0.000 0.991 165 V HN 0.812 nan 8.190 nan 0.000 0.427 166 E N 3.923 123.994 120.200 -0.215 0.000 2.166 166 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 166 E C -1.116 175.357 176.600 -0.210 0.000 0.941 166 E CA -0.595 55.704 56.400 -0.168 0.000 0.784 166 E CB 2.062 31.676 29.700 -0.143 0.000 1.115 166 E HN 0.701 nan 8.360 nan 0.000 0.399 167 H N 2.764 121.659 119.070 -0.291 0.000 3.038 167 H HA 0.052 4.608 4.556 -0.000 0.000 0.362 167 H C -0.320 174.887 175.328 -0.200 0.000 1.167 167 H CA -0.639 55.176 56.048 -0.388 0.000 1.197 167 H CB 0.841 30.385 29.762 -0.364 0.000 1.840 167 H HN 0.698 nan 8.280 nan 0.000 0.540 168 W N 2.665 123.673 121.300 -0.488 0.000 2.632 168 W HA -0.005 4.655 4.660 -0.000 0.000 0.248 168 W C 1.590 178.098 176.519 -0.017 0.000 1.259 168 W CA 1.116 58.327 57.345 -0.222 0.000 1.288 168 W CB -0.941 28.367 29.460 -0.253 0.000 1.136 168 W HN 0.728 nan 8.180 nan 0.000 0.640 169 G N -0.347 108.712 108.800 0.432 0.000 2.939 169 G HA2 0.208 4.168 3.960 -0.000 0.000 0.210 169 G HA3 0.208 4.168 3.960 -0.000 0.000 0.210 169 G C 0.338 175.350 174.900 0.186 0.000 1.160 169 G CA -0.241 45.074 45.100 0.359 0.000 0.770 169 G HN -0.017 nan 8.290 nan 0.000 0.543 170 L N 0.970 122.286 121.223 0.156 0.000 2.295 170 L HA 0.334 4.674 4.340 -0.000 0.000 0.285 170 L C 0.456 177.358 176.870 0.054 0.000 1.035 170 L CA -0.863 54.013 54.840 0.061 0.000 0.806 170 L CB 1.813 43.880 42.059 0.013 0.000 1.214 170 L HN -0.038 nan 8.230 nan 0.000 0.426 171 D N 1.800 122.220 120.400 0.034 0.000 2.218 171 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 171 D C 0.306 176.618 176.300 0.019 0.000 0.976 171 D CA 1.255 55.272 54.000 0.028 0.000 0.853 171 D CB 0.428 41.238 40.800 0.016 0.000 0.939 171 D HN 0.702 nan 8.370 nan 0.000 0.481 172 E N -0.191 120.013 120.200 0.007 0.000 2.413 172 E HA 0.492 4.842 4.350 -0.000 0.000 0.277 172 E C -3.034 173.554 176.600 -0.020 0.000 0.958 172 E CA -2.101 54.297 56.400 -0.003 0.000 0.779 172 E CB 1.285 30.981 29.700 -0.007 0.000 1.278 172 E HN -0.305 nan 8.360 nan 0.000 0.456 173 P HA -0.013 nan 4.420 nan 0.000 0.266 173 P C -1.051 176.212 177.300 -0.061 0.000 1.193 173 P CA -0.274 62.794 63.100 -0.054 0.000 0.770 173 P CB 0.283 31.952 31.700 -0.051 0.000 0.836 174 L N 4.282 125.452 121.223 -0.090 0.000 2.317 174 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 174 L C -1.160 175.655 176.870 -0.092 0.000 1.024 174 L CA -0.274 54.513 54.840 -0.088 0.000 0.810 174 L CB 0.732 42.723 42.059 -0.114 0.000 1.240 174 L HN 0.218 nan 8.230 nan 0.000 0.427 175 L N 5.619 126.808 121.223 -0.056 0.000 2.343 175 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 175 L C -0.410 176.464 176.870 0.007 0.000 0.996 175 L CA -0.627 54.195 54.840 -0.030 0.000 0.831 175 L CB 1.379 43.440 42.059 0.003 0.000 1.232 175 L HN 0.432 nan 8.230 nan 0.000 0.413 176 K N 2.153 122.557 120.400 0.007 0.000 2.235 176 K HA 0.368 4.688 4.320 -0.000 0.000 0.266 176 K C -0.963 175.737 176.600 0.168 0.000 0.980 176 K CA -0.734 55.593 56.287 0.066 0.000 0.849 176 K CB 1.641 34.150 32.500 0.015 0.000 1.098 176 K HN 0.444 nan 8.250 nan 0.000 0.445 177 H N 1.000 120.135 119.070 0.109 0.000 2.472 177 H HA 0.451 5.006 4.556 -0.000 0.000 0.335 177 H C -1.334 174.158 175.328 0.275 0.000 1.136 177 H CA -0.105 56.043 56.048 0.166 0.000 1.264 177 H CB 0.906 30.722 29.762 0.089 0.000 1.486 177 H HN 0.624 nan 8.280 nan 0.000 0.517 178 W N 4.422 125.439 121.300 -0.471 0.000 3.372 178 W HA 0.343 5.003 4.660 -0.001 0.000 0.315 178 W C -1.795 174.568 176.519 -0.261 0.000 1.223 178 W CA -0.496 56.720 57.345 -0.215 0.000 1.202 178 W CB 1.266 30.711 29.460 -0.024 0.000 1.367 178 W HN 0.784 nan 8.180 nan 0.000 0.531 179 E N 4.317 123.786 120.200 -1.218 0.000 2.390 179 E HA 0.321 4.671 4.350 -0.000 0.000 0.280 179 E C -1.665 174.106 176.600 -1.383 0.000 0.992 179 E CA -1.166 54.634 56.400 -1.000 0.000 0.790 179 E CB 1.720 31.220 29.700 -0.334 0.000 1.248 179 E HN 0.264 nan 8.360 nan 0.000 0.447 180 F N 2.785 122.193 119.950 -0.904 0.000 2.538 180 F HA 0.132 4.659 4.527 -0.000 0.000 0.382 180 F C 0.053 175.694 175.800 -0.265 0.000 1.069 180 F CA 0.139 57.898 58.000 -0.402 0.000 1.138 180 F CB -0.066 38.936 39.000 0.004 0.000 1.068 180 F HN 0.485 nan 8.300 nan 0.000 0.556 181 D N 0.000 120.030 120.400 -0.617 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 53.699 54.000 -0.501 0.000 0.868 181 D CB 0.000 40.612 40.800 -0.314 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683