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 3h03_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.709 174.700 0.015 0.000 1.109 5 T CA 0.000 62.124 62.100 0.040 0.000 1.349 5 T CB 0.000 68.883 68.868 0.026 0.000 0.612 6 V N 3.364 123.290 119.914 0.021 0.000 2.521 6 V HA 0.235 4.358 4.120 0.004 0.000 0.286 6 V C 0.538 176.635 176.094 0.005 0.000 1.034 6 V CA -0.331 61.919 62.300 -0.084 0.000 1.045 6 V CB 1.208 32.810 31.823 -0.369 0.000 0.974 6 V HN 0.725 nan 8.190 nan 0.000 0.480 7 V N 6.672 126.565 119.914 -0.036 0.000 2.385 7 V HA 0.251 4.374 4.120 0.004 0.000 0.269 7 V C 0.102 176.187 176.094 -0.015 0.000 1.043 7 V CA -0.263 62.034 62.300 -0.005 0.000 0.906 7 V CB 1.438 33.248 31.823 -0.022 0.000 0.995 7 V HN 0.614 nan 8.190 nan 0.000 0.467 8 V N 4.369 124.303 119.914 0.035 0.000 2.398 8 V HA 0.420 4.543 4.120 0.004 0.000 0.286 8 V C 0.363 176.440 176.094 -0.028 0.000 1.026 8 V CA -0.275 62.031 62.300 0.009 0.000 0.868 8 V CB 1.833 33.700 31.823 0.074 0.000 0.982 8 V HN 0.890 nan 8.190 nan 0.000 0.443 9 T N 3.496 118.013 114.554 -0.061 0.000 2.859 9 T HA 0.657 5.010 4.350 0.004 0.000 0.281 9 T C -0.307 174.328 174.700 -0.108 0.000 1.005 9 T CA 0.016 62.066 62.100 -0.084 0.000 1.025 9 T CB 1.453 70.271 68.868 -0.084 0.000 0.977 9 T HN 0.928 nan 8.240 nan 0.000 0.458 10 T N 3.357 117.826 114.554 -0.143 0.000 2.671 10 T HA 0.690 5.043 4.350 0.004 0.000 0.300 10 T C -1.734 172.843 174.700 -0.205 0.000 1.238 10 T CA -0.660 61.339 62.100 -0.168 0.000 1.020 10 T CB 1.152 69.918 68.868 -0.170 0.000 1.503 10 T HN 0.699 nan 8.240 nan 0.000 0.497 11 I N 1.279 121.717 120.570 -0.219 0.000 2.769 11 I HA 0.529 4.702 4.170 0.004 0.000 0.298 11 I C -1.204 174.826 176.117 -0.146 0.000 1.128 11 I CA -1.300 59.864 61.300 -0.227 0.000 1.031 11 I CB 1.759 39.519 38.000 -0.400 0.000 1.235 11 I HN 0.578 nan 8.210 nan 0.000 0.423 12 L N 5.933 127.096 121.223 -0.101 0.000 2.454 12 L HA 0.270 4.612 4.340 0.004 0.000 0.284 12 L C -0.605 176.261 176.870 -0.007 0.000 1.139 12 L CA 0.348 55.162 54.840 -0.043 0.000 0.911 12 L CB -0.232 41.818 42.059 -0.015 0.000 1.262 12 L HN 0.492 nan 8.230 nan 0.000 0.453 13 E N 2.037 122.251 120.200 0.024 0.000 2.281 13 E HA 0.283 4.636 4.350 0.004 0.000 0.266 13 E C -1.015 175.626 176.600 0.069 0.000 0.893 13 E CA -0.360 56.099 56.400 0.098 0.000 0.798 13 E CB 1.459 31.265 29.700 0.176 0.000 1.245 13 E HN 0.336 nan 8.360 nan 0.000 0.410 14 S N 5.573 121.240 115.700 -0.055 0.000 2.565 14 S HA 0.264 4.737 4.470 0.004 0.000 0.276 14 S C -1.868 172.231 174.600 -0.836 0.000 1.326 14 S CA -0.861 57.154 58.200 -0.308 0.000 1.045 14 S CB 0.983 64.105 63.200 -0.130 0.000 0.918 14 S HN 0.532 nan 8.310 nan 0.000 0.505 15 P HA 0.189 nan 4.420 nan 0.000 0.259 15 P C -0.098 176.707 177.300 -0.825 0.000 1.530 15 P CA -0.050 62.465 63.100 -0.975 0.000 1.022 15 P CB -0.035 31.023 31.700 -1.070 0.000 1.514 16 Y N 0.197 120.254 120.300 -0.404 0.000 2.184 16 Y HA -0.007 4.545 4.550 0.004 0.000 0.290 16 Y C 1.429 177.167 175.900 -0.271 0.000 1.129 16 Y CA 1.048 59.009 58.100 -0.233 0.000 1.144 16 Y CB -0.273 38.121 38.460 -0.109 0.000 0.995 16 Y HN -0.231 nan 8.280 nan 0.000 0.513 17 V N 1.035 120.901 119.914 -0.080 0.000 2.655 17 V HA 0.371 4.494 4.120 0.004 0.000 0.301 17 V C -0.658 175.395 176.094 -0.068 0.000 1.082 17 V CA -0.982 61.252 62.300 -0.108 0.000 0.899 17 V CB 1.741 33.496 31.823 -0.113 0.000 1.014 17 V HN 0.077 nan 8.190 nan 0.000 0.429 18 M N 4.522 124.100 119.600 -0.037 0.000 2.593 18 M HA 0.665 5.148 4.480 0.004 0.000 0.290 18 M C -1.037 175.313 176.300 0.083 0.000 1.244 18 M CA -0.763 54.545 55.300 0.013 0.000 0.857 18 M CB 2.535 35.124 32.600 -0.017 0.000 1.738 18 M HN 0.337 nan 8.290 nan 0.000 0.461 19 M N 1.850 121.463 119.600 0.020 0.000 2.146 19 M HA 0.346 4.829 4.480 0.004 0.000 0.357 19 M C -0.382 175.915 176.300 -0.005 0.000 1.261 19 M CA -0.089 55.160 55.300 -0.084 0.000 1.106 19 M CB 0.213 32.597 32.600 -0.361 0.000 1.612 19 M HN 0.551 nan 8.290 nan 0.000 0.470 20 K N 2.134 122.564 120.400 0.050 0.000 2.469 20 K HA 0.008 4.330 4.320 0.004 0.000 0.274 20 K C 1.065 177.792 176.600 0.212 0.000 0.983 20 K CA -0.248 56.109 56.287 0.118 0.000 0.974 20 K CB 0.907 33.465 32.500 0.096 0.000 0.913 20 K HN 0.363 nan 8.250 nan 0.000 0.493 21 K N 1.701 122.198 120.400 0.162 0.000 2.281 21 K HA -0.142 4.181 4.320 0.004 0.000 0.203 21 K C 0.894 177.554 176.600 0.099 0.000 1.046 21 K CA 1.233 57.618 56.287 0.164 0.000 0.938 21 K CB -0.264 32.291 32.500 0.091 0.000 0.737 21 K HN 0.626 nan 8.250 nan 0.000 0.458 22 N N 0.614 119.345 118.700 0.051 0.000 2.321 22 N HA -0.049 4.694 4.740 0.004 0.000 0.242 22 N C 1.048 176.492 175.510 -0.110 0.000 1.141 22 N CA -0.149 52.864 53.050 -0.062 0.000 0.864 22 N CB -0.531 37.939 38.487 -0.028 0.000 1.100 22 N HN 0.310 nan 8.380 nan 0.000 0.510 23 H N 0.370 119.411 119.070 -0.049 0.000 2.422 23 H HA -0.006 4.553 4.556 0.004 0.000 0.298 23 H C 0.396 175.675 175.328 -0.081 0.000 1.098 23 H CA 0.951 56.944 56.048 -0.092 0.000 1.315 23 H CB -0.123 29.561 29.762 -0.129 0.000 1.382 23 H HN 0.133 nan 8.280 nan 0.000 0.523 24 E N 0.478 120.342 120.200 -0.559 0.000 2.333 24 E HA -0.056 4.297 4.350 0.004 0.000 0.198 24 E C 1.687 178.197 176.600 -0.150 0.000 1.007 24 E CA 0.467 56.691 56.400 -0.294 0.000 0.845 24 E CB 0.045 29.549 29.700 -0.326 0.000 0.766 24 E HN 0.534 nan 8.360 nan 0.000 0.507 25 M N -0.290 119.229 119.600 -0.135 0.000 2.382 25 M HA 0.205 4.688 4.480 0.004 0.000 0.247 25 M C 0.857 177.124 176.300 -0.055 0.000 1.104 25 M CA 0.145 55.398 55.300 -0.079 0.000 1.030 25 M CB 0.032 32.590 32.600 -0.069 0.000 1.424 25 M HN -0.099 nan 8.290 nan 0.000 0.486 26 L N -0.276 120.914 121.223 -0.055 0.000 2.335 26 L HA 0.541 4.884 4.340 0.004 0.000 0.268 26 L C 0.003 176.845 176.870 -0.046 0.000 1.016 26 L CA -0.637 54.178 54.840 -0.042 0.000 0.805 26 L CB 1.522 43.558 42.059 -0.037 0.000 1.311 26 L HN 0.026 nan 8.230 nan 0.000 0.456 27 E N -0.830 119.346 120.200 -0.040 0.000 2.367 27 E HA 0.527 4.879 4.350 0.004 0.000 0.273 27 E C -0.065 176.517 176.600 -0.031 0.000 0.903 27 E CA 0.079 56.458 56.400 -0.036 0.000 0.764 27 E CB 2.052 31.738 29.700 -0.024 0.000 1.252 27 E HN 0.738 nan 8.360 nan 0.000 0.446 28 G N 3.104 111.894 108.800 -0.017 0.000 2.566 28 G HA2 -0.381 3.582 3.960 0.004 0.000 0.280 28 G HA3 -0.381 3.582 3.960 0.004 0.000 0.280 28 G C 0.590 175.523 174.900 0.055 0.000 1.225 28 G CA 0.421 45.530 45.100 0.014 0.000 0.966 28 G HN 0.680 nan 8.290 nan 0.000 0.560 29 N N 1.041 119.780 118.700 0.064 0.000 2.348 29 N HA -0.049 4.694 4.740 0.004 0.000 0.185 29 N C 1.880 177.481 175.510 0.151 0.000 1.019 29 N CA 1.678 54.823 53.050 0.157 0.000 0.880 29 N CB -0.305 38.191 38.487 0.015 0.000 0.965 29 N HN 0.621 nan 8.380 nan 0.000 0.437 30 E N 0.454 120.681 120.200 0.045 0.000 2.409 30 E HA -0.018 4.334 4.350 0.004 0.000 0.198 30 E C 1.595 178.180 176.600 -0.025 0.000 1.024 30 E CA 0.360 56.776 56.400 0.026 0.000 0.861 30 E CB -0.038 29.665 29.700 0.006 0.000 0.788 30 E HN 0.362 nan 8.360 nan 0.000 0.521 31 R N -0.691 119.715 120.500 -0.156 0.000 2.235 31 R HA 0.005 4.347 4.340 0.004 0.000 0.213 31 R C -0.031 176.031 176.300 -0.396 0.000 1.059 31 R CA 0.557 56.458 56.100 -0.333 0.000 0.997 31 R CB 0.076 30.018 30.300 -0.596 0.000 0.884 31 R HN 0.178 nan 8.270 nan 0.000 0.462 32 Y N 0.492 120.812 120.300 0.034 0.000 2.496 32 Y HA 0.314 4.867 4.550 0.004 0.000 0.331 32 Y C 0.258 176.169 175.900 0.018 0.000 1.140 32 Y CA -1.326 56.780 58.100 0.010 0.000 1.166 32 Y CB 1.234 39.690 38.460 -0.008 0.000 1.249 32 Y HN -0.011 nan 8.280 nan 0.000 0.479 33 E N 0.034 120.324 120.200 0.150 0.000 2.433 33 E HA 0.812 5.165 4.350 0.004 0.000 0.278 33 E C -0.753 175.682 176.600 -0.275 0.000 0.976 33 E CA -1.158 55.278 56.400 0.060 0.000 0.793 33 E CB 2.530 32.358 29.700 0.215 0.000 1.311 33 E HN 0.929 nan 8.360 nan 0.000 0.460 34 G N -0.037 108.278 108.800 -0.809 0.000 2.361 34 G HA2 -0.135 3.827 3.960 0.004 0.000 0.331 34 G HA3 -0.135 3.827 3.960 0.004 0.000 0.331 34 G C -0.622 173.449 174.900 -1.382 0.000 1.324 34 G CA -0.296 43.810 45.100 -1.657 0.000 0.984 34 G HN 0.620 nan 8.290 nan 0.000 0.586 35 Y N -0.005 119.447 120.300 -1.413 0.000 2.097 35 Y HA -0.113 4.440 4.550 0.005 0.000 0.282 35 Y C 3.022 178.809 175.900 -0.189 0.000 1.152 35 Y CA 3.112 60.887 58.100 -0.541 0.000 1.136 35 Y CB -0.479 37.927 38.460 -0.090 0.000 0.975 35 Y HN 0.569 nan 8.280 nan 0.000 0.498 36 C N -0.930 118.464 119.300 0.157 0.000 2.448 36 C HA -0.067 4.396 4.460 0.004 0.000 0.280 36 C C 2.770 177.709 174.990 -0.084 0.000 1.398 36 C CA 0.790 59.843 59.018 0.059 0.000 1.774 36 C CB -1.180 26.619 27.740 0.099 0.000 1.888 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 1.060 120.910 119.914 -0.108 0.000 2.358 37 V HA -0.170 3.952 4.120 0.004 0.000 0.246 37 V C 2.134 178.213 176.094 -0.026 0.000 1.047 37 V CA 2.092 64.364 62.300 -0.046 0.000 1.035 37 V CB -0.592 31.218 31.823 -0.021 0.000 0.658 37 V HN 0.451 nan 8.190 nan 0.000 0.452 38 D N -0.065 120.304 120.400 -0.051 0.000 2.117 38 D HA -0.130 4.513 4.640 0.004 0.000 0.198 38 D C 1.967 178.203 176.300 -0.107 0.000 0.982 38 D CA 1.043 55.036 54.000 -0.012 0.000 0.828 38 D CB -0.239 40.605 40.800 0.074 0.000 0.967 38 D HN 0.320 nan 8.370 nan 0.000 0.464 39 L N 1.039 122.131 121.223 -0.217 0.000 2.046 39 L HA -0.061 4.281 4.340 0.004 0.000 0.208 39 L C 2.111 178.858 176.870 -0.206 0.000 1.077 39 L CA 1.677 56.364 54.840 -0.254 0.000 0.747 39 L CB -0.816 41.024 42.059 -0.365 0.000 0.896 39 L HN -0.038 nan 8.230 nan 0.000 0.432 40 A N -0.530 122.169 122.820 -0.201 0.000 1.933 40 A HA -0.115 4.208 4.320 0.004 0.000 0.218 40 A C 2.448 179.784 177.584 -0.414 0.000 1.175 40 A CA 1.834 53.693 52.037 -0.296 0.000 0.628 40 A CB -1.117 17.730 19.000 -0.254 0.000 0.814 40 A HN 0.574 nan 8.150 nan 0.000 0.444 41 A N -0.564 122.143 122.820 -0.189 0.000 1.898 41 A HA -0.124 4.199 4.320 0.004 0.000 0.216 41 A C 1.985 179.482 177.584 -0.145 0.000 1.181 41 A CA 1.573 53.562 52.037 -0.081 0.000 0.620 41 A CB -0.386 18.651 19.000 0.061 0.000 0.819 41 A HN 0.475 nan 8.150 nan 0.000 0.442 42 E N -0.054 120.078 120.200 -0.113 0.000 2.072 42 E HA -0.134 4.218 4.350 0.004 0.000 0.191 42 E C 2.060 178.628 176.600 -0.054 0.000 0.985 42 E CA 0.904 57.275 56.400 -0.049 0.000 0.801 42 E CB -0.332 29.374 29.700 0.009 0.000 0.750 42 E HN 0.534 nan 8.360 nan 0.000 0.452 43 I N 1.127 121.617 120.570 -0.134 0.000 2.226 43 I HA -0.218 3.955 4.170 0.004 0.000 0.245 43 I C 2.432 178.334 176.117 -0.358 0.000 1.100 43 I CA 1.086 62.304 61.300 -0.137 0.000 1.374 43 I CB -1.362 36.577 38.000 -0.102 0.000 1.057 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.518 122.947 122.820 -0.651 0.000 1.930 44 A HA -0.221 4.102 4.320 0.004 0.000 0.217 44 A C 2.466 179.617 177.584 -0.722 0.000 1.175 44 A CA 1.583 52.850 52.037 -1.283 0.000 0.627 44 A CB -0.494 17.896 19.000 -1.016 0.000 0.815 44 A HN 0.370 nan 8.150 nan 0.000 0.443 45 K N -0.955 119.198 120.400 -0.412 0.000 2.002 45 K HA -0.208 4.115 4.320 0.004 0.000 0.209 45 K C 1.794 178.178 176.600 -0.360 0.000 1.048 45 K CA 1.625 57.704 56.287 -0.346 0.000 0.930 45 K CB -0.357 31.924 32.500 -0.366 0.000 0.714 45 K HN 0.624 nan 8.250 nan 0.000 0.438 46 H N -0.813 118.157 119.070 -0.166 0.000 2.529 46 H HA -0.006 4.551 4.556 0.002 0.000 0.277 46 H C 1.868 177.140 175.328 -0.092 0.000 0.999 46 H CA 0.899 56.885 56.048 -0.104 0.000 1.256 46 H CB 0.119 29.836 29.762 -0.074 0.000 1.402 46 H HN 0.310 nan 8.280 nan 0.000 0.566 47 C N -0.500 118.755 119.300 -0.075 0.000 2.780 47 C HA 0.279 4.742 4.460 0.004 0.000 0.267 47 C C 1.615 176.605 174.990 0.001 0.000 1.266 47 C CA 0.553 59.572 59.018 0.001 0.000 1.709 47 C CB -0.310 27.490 27.740 0.101 0.000 1.975 47 C HN 0.768 nan 8.230 nan 0.000 0.582 48 G N 1.835 110.554 108.800 -0.135 0.000 2.289 48 G HA2 -0.215 3.748 3.960 0.004 0.000 0.280 48 G HA3 -0.215 3.748 3.960 0.004 0.000 0.280 48 G C -0.353 174.579 174.900 0.052 0.000 1.089 48 G CA 0.529 45.596 45.100 -0.056 0.000 0.939 48 G HN 0.750 nan 8.290 nan 0.000 0.499 49 F N -1.883 118.090 119.950 0.038 0.000 2.613 49 F HA 0.886 5.416 4.527 0.004 0.000 0.314 49 F C -0.225 175.649 175.800 0.124 0.000 1.075 49 F CA -2.551 55.485 58.000 0.060 0.000 0.945 49 F CB 1.193 40.221 39.000 0.047 0.000 1.310 49 F HN 0.023 nan 8.300 nan 0.000 0.467 50 K N 1.347 122.027 120.400 0.466 0.000 2.110 50 K HA 0.538 4.861 4.320 0.004 0.000 0.263 50 K C -1.592 175.318 176.600 0.516 0.000 0.975 50 K CA -0.735 55.764 56.287 0.353 0.000 0.895 50 K CB 1.680 34.268 32.500 0.147 0.000 1.060 50 K HN 0.799 nan 8.250 nan 0.000 0.448 51 Y N -1.328 119.103 120.300 0.218 0.000 2.655 51 Y HA 0.556 5.108 4.550 0.004 0.000 0.336 51 Y C -1.427 174.530 175.900 0.095 0.000 1.154 51 Y CA -1.474 56.733 58.100 0.178 0.000 1.055 51 Y CB 1.323 39.962 38.460 0.297 0.000 1.295 51 Y HN 0.392 nan 8.280 nan 0.000 0.465 52 K N 2.390 122.842 120.400 0.088 0.000 2.471 52 K HA 0.579 4.901 4.320 0.004 0.000 0.252 52 K C -1.883 174.782 176.600 0.110 0.000 0.938 52 K CA -0.605 55.684 56.287 0.004 0.000 0.796 52 K CB 1.371 33.875 32.500 0.007 0.000 1.161 52 K HN 0.883 nan 8.250 nan 0.000 0.425 53 L N 3.848 125.132 121.223 0.102 0.000 2.331 53 L HA 0.340 4.682 4.340 0.004 0.000 0.278 53 L C 0.230 177.084 176.870 -0.027 0.000 1.106 53 L CA -0.228 54.638 54.840 0.043 0.000 0.824 53 L CB 1.217 43.258 42.059 -0.030 0.000 1.142 53 L HN 0.795 nan 8.230 nan 0.000 0.443 54 T N 0.559 115.068 114.554 -0.076 0.000 2.900 54 T HA 0.613 4.966 4.350 0.004 0.000 0.295 54 T C -0.506 174.117 174.700 -0.128 0.000 1.044 54 T CA -0.868 61.193 62.100 -0.065 0.000 0.995 54 T CB 1.981 70.834 68.868 -0.024 0.000 1.072 54 T HN 0.145 nan 8.240 nan 0.000 0.473 55 I N 2.730 123.240 120.570 -0.101 0.000 2.331 55 I HA 0.295 4.468 4.170 0.004 0.000 0.292 55 I C 0.896 176.965 176.117 -0.080 0.000 0.998 55 I CA -1.307 59.924 61.300 -0.115 0.000 1.267 55 I CB 1.274 39.228 38.000 -0.076 0.000 1.386 55 I HN 0.696 nan 8.210 nan 0.000 0.476 56 V N 7.512 127.364 119.914 -0.104 0.000 2.584 56 V HA 0.043 4.166 4.120 0.004 0.000 0.303 56 V C 1.613 177.674 176.094 -0.056 0.000 1.035 56 V CA 0.937 63.187 62.300 -0.083 0.000 1.172 56 V CB 0.889 32.640 31.823 -0.120 0.000 0.896 56 V HN 1.040 nan 8.190 nan 0.000 0.486 57 G N 5.144 113.927 108.800 -0.028 0.000 2.476 57 G HA2 -0.261 3.701 3.960 0.004 0.000 0.218 57 G HA3 -0.261 3.701 3.960 0.004 0.000 0.218 57 G C 0.921 175.815 174.900 -0.010 0.000 1.164 57 G CA 0.925 46.017 45.100 -0.012 0.000 0.768 57 G HN 1.010 nan 8.290 nan 0.000 0.560 58 D N -0.180 120.215 120.400 -0.008 0.000 2.340 58 D HA 0.184 4.826 4.640 0.004 0.000 0.220 58 D C 1.657 177.949 176.300 -0.014 0.000 1.039 58 D CA 0.504 54.504 54.000 -0.000 0.000 0.866 58 D CB -0.763 40.048 40.800 0.019 0.000 0.913 58 D HN 0.516 nan 8.370 nan 0.000 0.523 59 G N 0.552 109.324 108.800 -0.046 0.000 2.283 59 G HA2 -0.330 3.633 3.960 0.004 0.000 0.280 59 G HA3 -0.330 3.633 3.960 0.004 0.000 0.280 59 G C -0.010 174.836 174.900 -0.089 0.000 1.029 59 G CA 0.555 45.611 45.100 -0.074 0.000 0.840 59 G HN 0.494 nan 8.290 nan 0.000 0.505 60 K N -1.862 118.483 120.400 -0.092 0.000 2.281 60 K HA 0.613 4.936 4.320 0.004 0.000 0.242 60 K C 0.518 177.036 176.600 -0.136 0.000 0.971 60 K CA -1.094 55.171 56.287 -0.036 0.000 0.834 60 K CB 1.257 33.791 32.500 0.057 0.000 1.181 60 K HN -0.004 nan 8.250 nan 0.000 0.435 61 Y N 0.236 120.556 120.300 0.033 0.000 2.177 61 Y HA 0.150 4.703 4.550 0.004 0.000 0.291 61 Y C 1.133 177.077 175.900 0.073 0.000 1.117 61 Y CA 0.810 58.927 58.100 0.029 0.000 1.114 61 Y CB 0.584 39.054 38.460 0.017 0.000 1.017 61 Y HN 0.757 nan 8.280 nan 0.000 0.505 62 G N -0.602 108.374 108.800 0.293 0.000 1.853 62 G HA2 0.513 4.476 3.960 0.004 0.000 0.225 62 G HA3 0.513 4.476 3.960 0.004 0.000 0.225 62 G C -1.747 173.407 174.900 0.423 0.000 1.960 62 G CA -0.214 45.082 45.100 0.326 0.000 0.909 62 G HN 0.395 nan 8.290 nan 0.000 0.599 63 A N 2.434 125.459 122.820 0.342 0.000 2.539 63 A HA 0.936 5.259 4.320 0.004 0.000 0.296 63 A C -0.379 177.059 177.584 -0.245 0.000 1.073 63 A CA -0.891 51.201 52.037 0.093 0.000 0.700 63 A CB 1.882 20.908 19.000 0.043 0.000 1.296 63 A HN 0.795 nan 8.150 nan 0.000 0.405 64 R N 1.124 121.169 120.500 -0.758 0.000 2.255 64 R HA 0.327 4.670 4.340 0.004 0.000 0.326 64 R C -1.171 174.870 176.300 -0.433 0.000 0.986 64 R CA -0.428 55.109 56.100 -0.940 0.000 0.847 64 R CB 0.830 30.186 30.300 -1.574 0.000 1.111 64 R HN 0.859 nan 8.270 nan 0.000 0.452 65 D N 3.017 123.255 120.400 -0.270 0.000 2.401 65 D HA 0.052 4.695 4.640 0.004 0.000 0.254 65 D C 0.984 177.193 176.300 -0.151 0.000 1.192 65 D CA 0.254 54.162 54.000 -0.154 0.000 0.885 65 D CB 1.349 42.095 40.800 -0.090 0.000 1.147 65 D HN 0.601 nan 8.370 nan 0.000 0.478 66 A N 4.055 126.803 122.820 -0.121 0.000 2.125 66 A HA -0.157 4.166 4.320 0.004 0.000 0.219 66 A C 1.491 179.033 177.584 -0.069 0.000 1.156 66 A CA 1.231 53.210 52.037 -0.096 0.000 0.671 66 A CB -0.192 18.764 19.000 -0.073 0.000 0.794 66 A HN 0.699 nan 8.150 nan 0.000 0.459 67 D N -0.443 119.921 120.400 -0.061 0.000 2.297 67 D HA -0.081 4.562 4.640 0.004 0.000 0.233 67 D C 2.233 178.508 176.300 -0.042 0.000 1.056 67 D CA 2.090 56.064 54.000 -0.043 0.000 0.938 67 D CB -1.107 39.672 40.800 -0.035 0.000 1.048 67 D HN 0.504 nan 8.370 nan 0.000 0.442 68 T N -0.721 113.808 114.554 -0.042 0.000 2.977 68 T HA -0.109 4.244 4.350 0.004 0.000 0.271 68 T C 0.914 175.592 174.700 -0.036 0.000 1.105 68 T CA 0.777 62.856 62.100 -0.035 0.000 1.116 68 T CB -0.029 68.820 68.868 -0.032 0.000 0.878 68 T HN -0.011 nan 8.240 nan 0.000 0.509 69 K N 0.021 120.382 120.400 -0.064 0.000 3.341 69 K HA -0.115 4.208 4.320 0.004 0.000 0.305 69 K C -0.116 176.451 176.600 -0.056 0.000 1.270 69 K CA 0.462 56.702 56.287 -0.080 0.000 0.897 69 K CB -2.528 29.958 32.500 -0.024 0.000 1.264 69 K HN 0.595 nan 8.250 nan 0.000 0.468 70 I N 0.353 120.900 120.570 -0.039 0.000 2.396 70 I HA 0.177 4.349 4.170 0.004 0.000 0.292 70 I C 0.604 176.764 176.117 0.072 0.000 0.999 70 I CA -0.666 60.686 61.300 0.088 0.000 1.310 70 I CB 0.545 38.575 38.000 0.049 0.000 1.404 70 I HN -0.036 nan 8.210 nan 0.000 0.496 71 W N 6.096 127.558 121.300 0.270 0.000 2.316 71 W HA 0.213 4.876 4.660 0.006 0.000 0.311 71 W C 0.431 177.054 176.519 0.174 0.000 1.217 71 W CA -0.166 57.269 57.345 0.150 0.000 1.199 71 W CB 0.673 30.131 29.460 -0.002 0.000 1.202 71 W HN 0.513 nan 8.180 nan 0.000 0.528 72 N N 1.730 120.627 118.700 0.327 0.000 2.643 72 N HA 0.764 5.507 4.740 0.004 0.000 0.305 72 N C 0.721 176.349 175.510 0.196 0.000 1.283 72 N CA 0.085 53.268 53.050 0.222 0.000 0.946 72 N CB -0.265 38.301 38.487 0.133 0.000 1.149 72 N HN 0.663 nan 8.380 nan 0.000 0.600 73 G N -0.562 108.306 108.800 0.114 0.000 2.578 73 G HA2 -0.337 3.625 3.960 0.004 0.000 0.284 73 G HA3 -0.337 3.625 3.960 0.004 0.000 0.284 73 G C 0.723 175.634 174.900 0.018 0.000 1.283 73 G CA 0.752 45.882 45.100 0.050 0.000 0.944 73 G HN 0.676 nan 8.290 nan 0.000 0.558 74 M N -0.675 118.904 119.600 -0.035 0.000 2.159 74 M HA -0.093 4.390 4.480 0.004 0.000 0.263 74 M C 2.780 179.026 176.300 -0.090 0.000 1.063 74 M CA 1.895 57.153 55.300 -0.070 0.000 1.110 74 M CB -0.496 32.046 32.600 -0.096 0.000 1.374 74 M HN 0.351 nan 8.290 nan 0.000 0.411 75 V N 0.198 120.068 119.914 -0.072 0.000 2.343 75 V HA -0.190 3.933 4.120 0.004 0.000 0.247 75 V C 2.580 178.510 176.094 -0.273 0.000 1.051 75 V CA 2.173 64.338 62.300 -0.225 0.000 1.036 75 V CB -1.603 30.064 31.823 -0.261 0.000 0.654 75 V HN 0.623 nan 8.190 nan 0.000 0.451 76 G N -0.445 108.312 108.800 -0.071 0.000 2.418 76 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 76 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 76 G C 1.441 176.284 174.900 -0.095 0.000 1.158 76 G CA 0.777 45.842 45.100 -0.058 0.000 0.771 76 G HN 0.577 nan 8.290 nan 0.000 0.545 77 E N 0.080 120.257 120.200 -0.037 0.000 2.153 77 E HA -0.041 4.312 4.350 0.004 0.000 0.194 77 E C 2.547 179.089 176.600 -0.096 0.000 0.988 77 E CA 0.457 56.842 56.400 -0.025 0.000 0.811 77 E CB -0.130 29.552 29.700 -0.031 0.000 0.746 77 E HN 0.430 nan 8.360 nan 0.000 0.466 78 L N 0.330 121.443 121.223 -0.183 0.000 2.049 78 L HA -0.119 4.224 4.340 0.004 0.000 0.203 78 L C 2.536 179.250 176.870 -0.261 0.000 1.074 78 L CA 0.602 55.314 54.840 -0.212 0.000 0.749 78 L CB -0.472 41.432 42.059 -0.259 0.000 0.907 78 L HN -0.013 nan 8.230 nan 0.000 0.439 79 V N -0.850 118.806 119.914 -0.430 0.000 2.469 79 V HA -0.284 3.838 4.120 0.004 0.000 0.251 79 V C 1.667 177.521 176.094 -0.400 0.000 1.064 79 V CA 1.648 63.631 62.300 -0.529 0.000 1.066 79 V CB -0.609 30.706 31.823 -0.847 0.000 0.667 79 V HN 0.378 nan 8.190 nan 0.000 0.461 80 Y N -0.004 120.268 120.300 -0.046 0.000 2.493 80 Y HA 0.492 5.045 4.550 0.005 0.000 0.275 80 Y C 1.755 177.638 175.900 -0.029 0.000 1.183 80 Y CA -0.419 57.669 58.100 -0.020 0.000 1.258 80 Y CB -0.330 38.133 38.460 0.005 0.000 1.108 80 Y HN 0.268 nan 8.280 nan 0.000 0.521 81 G N 0.422 109.244 108.800 0.037 0.000 2.176 81 G HA2 -0.296 3.667 3.960 0.004 0.000 0.252 81 G HA3 -0.296 3.667 3.960 0.004 0.000 0.252 81 G C 1.300 176.205 174.900 0.008 0.000 1.024 81 G CA 0.403 45.508 45.100 0.008 0.000 0.755 81 G HN 0.230 nan 8.290 nan 0.000 0.507 82 K N -0.582 119.824 120.400 0.011 0.000 2.323 82 K HA 0.551 4.873 4.320 0.004 0.000 0.197 82 K C 1.156 177.743 176.600 -0.021 0.000 1.043 82 K CA 1.203 57.493 56.287 0.006 0.000 0.997 82 K CB 0.588 33.103 32.500 0.025 0.000 0.807 82 K HN 1.117 nan 8.250 nan 0.000 0.497 83 A N 0.473 123.266 122.820 -0.045 0.000 2.587 83 A HA 0.431 4.753 4.320 0.004 0.000 0.293 83 A C -0.529 177.002 177.584 -0.088 0.000 1.087 83 A CA -0.621 51.379 52.037 -0.062 0.000 0.692 83 A CB 1.099 20.060 19.000 -0.065 0.000 1.291 83 A HN -0.041 nan 8.150 nan 0.000 0.407 84 D N -0.027 120.313 120.400 -0.100 0.000 2.355 84 D HA 0.193 4.836 4.640 0.004 0.000 0.206 84 D C 0.100 176.312 176.300 -0.147 0.000 1.010 84 D CA 1.098 55.019 54.000 -0.131 0.000 0.875 84 D CB 0.861 41.567 40.800 -0.157 0.000 0.966 84 D HN 0.476 nan 8.370 nan 0.000 0.512 85 I N -0.180 120.311 120.570 -0.130 0.000 2.842 85 I HA 0.435 4.608 4.170 0.004 0.000 0.297 85 I C -2.051 174.009 176.117 -0.095 0.000 1.380 85 I CA -0.816 60.412 61.300 -0.121 0.000 1.018 85 I CB 2.174 40.100 38.000 -0.123 0.000 1.311 85 I HN -0.207 nan 8.210 nan 0.000 0.439 86 A N 7.956 130.723 122.820 -0.088 0.000 2.318 86 A HA 0.803 5.126 4.320 0.004 0.000 0.317 86 A C -1.046 176.526 177.584 -0.020 0.000 1.159 86 A CA -0.433 51.564 52.037 -0.067 0.000 0.799 86 A CB 0.718 19.669 19.000 -0.081 0.000 1.194 86 A HN 0.582 nan 8.150 nan 0.000 0.479 87 I N 2.536 123.087 120.570 -0.032 0.000 2.495 87 I HA 0.593 4.766 4.170 0.004 0.000 0.277 87 I C 0.179 176.281 176.117 -0.027 0.000 1.045 87 I CA 0.072 61.356 61.300 -0.027 0.000 1.135 87 I CB 1.247 39.196 38.000 -0.084 0.000 1.241 87 I HN 0.811 nan 8.210 nan 0.000 0.469 88 A N 7.556 130.404 122.820 0.046 0.000 2.564 88 A HA 0.733 5.056 4.320 0.004 0.000 0.291 88 A C -2.820 174.762 177.584 -0.004 0.000 1.102 88 A CA -0.946 51.084 52.037 -0.011 0.000 0.660 88 A CB 1.355 20.314 19.000 -0.069 0.000 1.283 88 A HN 0.332 nan 8.150 nan 0.000 0.430 89 P HA 0.284 nan 4.420 nan 0.000 0.237 89 P C -0.911 175.887 177.300 -0.835 0.000 1.788 89 P CA 0.237 62.664 63.100 -1.121 0.000 1.061 89 P CB -0.346 30.288 31.700 -1.777 0.000 1.967 90 L N 2.551 123.615 121.223 -0.265 0.000 2.265 90 L HA 0.334 4.676 4.340 0.004 0.000 0.289 90 L C 0.148 177.037 176.870 0.032 0.000 1.033 90 L CA 0.023 54.879 54.840 0.027 0.000 0.814 90 L CB 0.974 43.203 42.059 0.285 0.000 1.203 90 L HN -0.011 nan 8.230 nan 0.000 0.423 91 T N 6.245 120.805 114.554 0.010 0.000 2.888 91 T HA 0.297 4.649 4.350 0.004 0.000 0.301 91 T C 0.528 175.045 174.700 -0.304 0.000 1.001 91 T CA 0.100 62.181 62.100 -0.030 0.000 1.147 91 T CB 0.008 68.863 68.868 -0.022 0.000 0.931 91 T HN 0.393 nan 8.240 nan 0.000 0.541 92 I N 4.476 124.689 120.570 -0.595 0.000 2.436 92 I HA 0.206 4.378 4.170 0.004 0.000 0.289 92 I C 1.119 176.981 176.117 -0.426 0.000 1.083 92 I CA -0.077 60.591 61.300 -1.053 0.000 1.372 92 I CB 0.113 37.587 38.000 -0.876 0.000 1.408 92 I HN 0.711 nan 8.210 nan 0.000 0.516 93 T N 2.717 117.148 114.554 -0.204 0.000 2.901 93 T HA 0.335 4.688 4.350 0.004 0.000 0.293 93 T C 0.459 175.201 174.700 0.071 0.000 1.084 93 T CA -0.894 61.192 62.100 -0.024 0.000 1.008 93 T CB 1.913 70.811 68.868 0.049 0.000 1.170 93 T HN 0.362 nan 8.240 nan 0.000 0.509 94 L N 2.407 123.665 121.223 0.058 0.000 2.017 94 L HA -0.008 4.335 4.340 0.004 0.000 0.208 94 L C 2.677 179.622 176.870 0.125 0.000 1.073 94 L CA 2.487 57.373 54.840 0.077 0.000 0.745 94 L CB -1.000 41.088 42.059 0.049 0.000 0.894 94 L HN 0.779 nan 8.230 nan 0.000 0.432 95 V N -2.242 117.765 119.914 0.155 0.000 2.392 95 V HA -0.249 3.874 4.120 0.004 0.000 0.249 95 V C 2.569 178.858 176.094 0.325 0.000 1.059 95 V CA 2.022 64.467 62.300 0.241 0.000 1.051 95 V CB -1.124 30.851 31.823 0.252 0.000 0.658 95 V HN 0.475 nan 8.190 nan 0.000 0.455 96 R N 0.348 121.013 120.500 0.275 0.000 2.093 96 R HA -0.033 4.310 4.340 0.004 0.000 0.224 96 R C 2.381 178.701 176.300 0.033 0.000 1.101 96 R CA 1.314 57.485 56.100 0.118 0.000 0.979 96 R CB -0.311 30.157 30.300 0.280 0.000 0.877 96 R HN 0.598 nan 8.270 nan 0.000 0.441 97 E N 1.286 121.603 120.200 0.194 0.000 2.401 97 E HA -0.163 4.190 4.350 0.004 0.000 0.199 97 E C 1.096 177.716 176.600 0.033 0.000 1.023 97 E CA 1.037 57.527 56.400 0.149 0.000 0.859 97 E CB 0.123 29.948 29.700 0.209 0.000 0.780 97 E HN 0.303 nan 8.360 nan 0.000 0.523 98 E N -0.959 119.263 120.200 0.036 0.000 2.358 98 E HA -0.073 4.280 4.350 0.004 0.000 0.195 98 E C 1.562 178.139 176.600 -0.038 0.000 1.010 98 E CA 1.038 57.455 56.400 0.028 0.000 0.856 98 E CB 0.479 30.234 29.700 0.091 0.000 0.795 98 E HN 0.369 nan 8.360 nan 0.000 0.504 99 V N -1.773 118.050 119.914 -0.153 0.000 3.572 99 V HA 0.282 4.405 4.120 0.004 0.000 0.260 99 V C 0.704 176.602 176.094 -0.326 0.000 1.324 99 V CA -0.326 61.815 62.300 -0.265 0.000 1.068 99 V CB -0.151 31.384 31.823 -0.479 0.000 0.837 99 V HN 0.091 nan 8.190 nan 0.000 0.450 100 I N -2.729 117.633 120.570 -0.347 0.000 3.174 100 I HA 0.737 4.910 4.170 0.004 0.000 0.313 100 I C -1.567 174.358 176.117 -0.321 0.000 1.155 100 I CA -0.820 60.256 61.300 -0.372 0.000 0.977 100 I CB 2.229 39.917 38.000 -0.519 0.000 1.248 100 I HN -0.186 nan 8.210 nan 0.000 0.453 101 D N 1.606 121.826 120.400 -0.299 0.000 2.181 101 D HA 0.545 5.187 4.640 0.004 0.000 0.248 101 D C -1.345 174.795 176.300 -0.267 0.000 1.020 101 D CA 0.195 54.083 54.000 -0.186 0.000 0.891 101 D CB 2.123 42.864 40.800 -0.097 0.000 1.187 101 D HN 0.266 nan 8.370 nan 0.000 0.443 102 F N 0.471 120.407 119.950 -0.024 0.000 2.508 102 F HA 0.228 4.757 4.527 0.004 0.000 0.325 102 F C 1.098 176.909 175.800 0.018 0.000 1.090 102 F CA -0.744 57.257 58.000 0.001 0.000 0.945 102 F CB 1.571 40.570 39.000 -0.002 0.000 1.156 102 F HN 0.150 nan 8.300 nan 0.000 0.463 103 S N 2.369 118.239 115.700 0.284 0.000 2.641 103 S HA 0.425 4.898 4.470 0.004 0.000 0.261 103 S C -0.043 174.657 174.600 0.167 0.000 1.257 103 S CA -0.984 57.327 58.200 0.186 0.000 0.983 103 S CB 0.589 63.907 63.200 0.197 0.000 0.990 103 S HN 0.384 nan 8.310 nan 0.000 0.572 104 K N 1.825 122.293 120.400 0.114 0.000 2.276 104 K HA 0.293 4.616 4.320 0.004 0.000 0.259 104 K C -2.347 174.297 176.600 0.074 0.000 1.001 104 K CA -1.883 54.444 56.287 0.067 0.000 0.927 104 K CB -0.402 32.128 32.500 0.051 0.000 0.969 104 K HN 0.541 nan 8.250 nan 0.000 0.490 105 P HA -0.014 nan 4.420 nan 0.000 0.268 105 P C 0.122 177.426 177.300 0.007 0.000 1.204 105 P CA 0.096 63.144 63.100 -0.087 0.000 0.768 105 P CB 0.124 31.717 31.700 -0.179 0.000 0.842 106 F N 1.297 121.297 119.950 0.084 0.000 2.749 106 F HA 0.496 5.026 4.527 0.004 0.000 0.300 106 F C 0.528 176.402 175.800 0.122 0.000 1.103 106 F CA -0.418 57.656 58.000 0.123 0.000 1.342 106 F CB 0.184 39.299 39.000 0.191 0.000 1.098 106 F HN 0.118 nan 8.300 nan 0.000 0.586 107 M N 0.601 120.036 119.600 -0.274 0.000 2.365 107 M HA 0.453 4.935 4.480 0.004 0.000 0.288 107 M C -1.578 174.469 176.300 -0.420 0.000 1.152 107 M CA -0.290 54.872 55.300 -0.230 0.000 0.948 107 M CB 2.120 34.630 32.600 -0.150 0.000 1.729 107 M HN -0.091 nan 8.290 nan 0.000 0.487 108 S N 4.730 120.234 115.700 -0.327 0.000 2.549 108 S HA 0.921 5.394 4.470 0.004 0.000 0.297 108 S C -0.851 173.519 174.600 -0.384 0.000 1.115 108 S CA -0.800 57.194 58.200 -0.343 0.000 1.059 108 S CB 1.479 64.548 63.200 -0.219 0.000 1.046 108 S HN 0.641 nan 8.310 nan 0.000 0.506 109 L N -0.707 120.275 121.223 -0.402 0.000 2.828 109 L HA 1.090 5.432 4.340 0.004 0.000 0.264 109 L C -0.358 176.341 176.870 -0.284 0.000 1.106 109 L CA -1.002 53.629 54.840 -0.347 0.000 0.955 109 L CB 1.247 43.033 42.059 -0.455 0.000 1.558 109 L HN 0.785 nan 8.230 nan 0.000 0.386 110 G N -0.367 108.290 108.800 -0.238 0.000 2.559 110 G HA2 0.533 4.495 3.960 0.004 0.000 0.291 110 G HA3 0.533 4.495 3.960 0.004 0.000 0.291 110 G C -1.588 173.176 174.900 -0.226 0.000 1.424 110 G CA -0.968 43.983 45.100 -0.248 0.000 0.786 110 G HN 0.692 nan 8.290 nan 0.000 0.485 111 I N 1.631 122.019 120.570 -0.303 0.000 2.588 111 I HA 0.370 4.543 4.170 0.004 0.000 0.283 111 I C 0.872 176.894 176.117 -0.159 0.000 1.119 111 I CA 0.218 61.367 61.300 -0.252 0.000 1.419 111 I CB 1.104 38.868 38.000 -0.393 0.000 1.394 111 I HN 0.623 nan 8.210 nan 0.000 0.562 112 S N 6.134 121.778 115.700 -0.092 0.000 2.697 112 S HA 0.734 5.207 4.470 0.004 0.000 0.289 112 S C -0.779 173.800 174.600 -0.034 0.000 1.149 112 S CA -0.968 57.205 58.200 -0.046 0.000 0.850 112 S CB 1.827 65.010 63.200 -0.028 0.000 1.151 112 S HN 0.400 nan 8.310 nan 0.000 0.491 113 I N 1.380 121.943 120.570 -0.012 0.000 2.404 113 I HA 0.441 4.614 4.170 0.004 0.000 0.293 113 I C -0.388 175.734 176.117 0.008 0.000 0.992 113 I CA -0.513 60.777 61.300 -0.017 0.000 1.149 113 I CB 1.784 39.772 38.000 -0.020 0.000 1.315 113 I HN 0.634 nan 8.210 nan 0.000 0.446 114 M N 8.397 128.013 119.600 0.027 0.000 2.227 114 M HA 0.638 5.121 4.480 0.004 0.000 0.335 114 M C -1.182 175.163 176.300 0.075 0.000 1.053 114 M CA -0.521 54.828 55.300 0.082 0.000 0.973 114 M CB 1.333 34.033 32.600 0.167 0.000 1.623 114 M HN 0.639 nan 8.290 nan 0.000 0.434 115 I N 0.931 121.538 120.570 0.062 0.000 3.002 115 I HA 0.603 4.776 4.170 0.004 0.000 0.310 115 I C -1.132 175.024 176.117 0.065 0.000 1.087 115 I CA -1.144 60.187 61.300 0.052 0.000 1.017 115 I CB 1.995 40.009 38.000 0.022 0.000 1.226 115 I HN 0.703 nan 8.210 nan 0.000 0.443 116 K N 2.736 123.175 120.400 0.065 0.000 2.249 116 K HA 0.305 4.627 4.320 0.004 0.000 0.280 116 K C -0.508 176.118 176.600 0.044 0.000 1.033 116 K CA -0.505 55.819 56.287 0.061 0.000 0.946 116 K CB 0.870 33.409 32.500 0.066 0.000 1.005 116 K HN 0.591 nan 8.250 nan 0.000 0.469 117 K N 2.089 122.512 120.400 0.039 0.000 2.472 117 K HA -0.011 4.311 4.320 0.004 0.000 0.280 117 K C 0.732 177.348 176.600 0.026 0.000 1.028 117 K CA 1.076 57.382 56.287 0.030 0.000 1.045 117 K CB 0.435 32.952 32.500 0.028 0.000 0.902 117 K HN 0.995 nan 8.250 nan 0.000 0.478 118 G N 2.165 110.978 108.800 0.021 0.000 2.391 118 G HA2 -0.224 3.739 3.960 0.004 0.000 0.204 118 G HA3 -0.224 3.739 3.960 0.004 0.000 0.204 118 G C 0.176 175.086 174.900 0.016 0.000 1.012 118 G CA -0.407 44.703 45.100 0.018 0.000 0.651 118 G HN 0.559 nan 8.290 nan 0.000 0.494 119 T N 4.720 119.285 114.554 0.019 0.000 2.871 119 T HA 0.426 4.779 4.350 0.004 0.000 0.296 119 T C -1.671 173.031 174.700 0.004 0.000 0.998 119 T CA 0.533 62.641 62.100 0.014 0.000 1.162 119 T CB 1.479 70.358 68.868 0.017 0.000 0.947 119 T HN 0.284 nan 8.240 nan 0.000 0.536 120 P HA 0.279 nan 4.420 nan 0.000 0.226 120 P C -0.904 176.384 177.300 -0.020 0.000 1.783 120 P CA -0.112 62.983 63.100 -0.008 0.000 0.980 120 P CB -0.215 31.481 31.700 -0.007 0.000 1.967 121 I N 1.353 121.910 120.570 -0.023 0.000 2.478 121 I HA 0.232 4.405 4.170 0.004 0.000 0.287 121 I C 0.831 176.929 176.117 -0.031 0.000 1.042 121 I CA -0.577 60.699 61.300 -0.040 0.000 1.067 121 I CB 2.237 40.202 38.000 -0.059 0.000 1.233 121 I HN 0.065 nan 8.210 nan 0.000 0.431 122 E N 3.099 123.280 120.200 -0.032 0.000 2.601 122 E HA 0.161 4.514 4.350 0.004 0.000 0.219 122 E C -0.082 176.505 176.600 -0.021 0.000 0.964 122 E CA -0.011 56.377 56.400 -0.021 0.000 1.050 122 E CB 1.001 30.691 29.700 -0.016 0.000 1.068 122 E HN 0.717 nan 8.360 nan 0.000 0.496 123 S N -1.618 114.063 115.700 -0.033 0.000 2.636 123 S HA 0.524 4.997 4.470 0.004 0.000 0.266 123 S C 0.570 175.148 174.600 -0.037 0.000 1.147 123 S CA -0.386 57.801 58.200 -0.021 0.000 0.815 123 S CB 0.909 64.100 63.200 -0.015 0.000 1.119 123 S HN -0.044 nan 8.310 nan 0.000 0.470 124 A N 0.496 123.322 122.820 0.011 0.000 1.969 124 A HA 0.009 4.332 4.320 0.004 0.000 0.218 124 A C 1.918 179.485 177.584 -0.028 0.000 1.169 124 A CA 2.170 54.227 52.037 0.034 0.000 0.635 124 A CB -1.197 17.946 19.000 0.239 0.000 0.810 124 A HN 0.971 nan 8.150 nan 0.000 0.445 125 E N 0.831 121.011 120.200 -0.033 0.000 2.110 125 E HA -0.186 4.166 4.350 0.004 0.000 0.193 125 E C 1.278 177.838 176.600 -0.068 0.000 0.988 125 E CA 1.706 58.073 56.400 -0.054 0.000 0.804 125 E CB -0.262 29.407 29.700 -0.052 0.000 0.745 125 E HN 0.545 nan 8.360 nan 0.000 0.458 126 D N -0.046 120.309 120.400 -0.075 0.000 2.117 126 D HA -0.124 4.519 4.640 0.004 0.000 0.198 126 D C 2.063 178.284 176.300 -0.131 0.000 0.982 126 D CA 0.857 54.807 54.000 -0.083 0.000 0.828 126 D CB -0.167 40.590 40.800 -0.071 0.000 0.967 126 D HN 0.273 nan 8.370 nan 0.000 0.464 127 L N 1.106 122.199 121.223 -0.217 0.000 2.046 127 L HA -0.160 4.183 4.340 0.004 0.000 0.208 127 L C 2.557 179.218 176.870 -0.347 0.000 1.077 127 L CA 1.350 55.940 54.840 -0.417 0.000 0.747 127 L CB -0.493 41.083 42.059 -0.805 0.000 0.896 127 L HN 0.074 nan 8.230 nan 0.000 0.432 128 S N -0.618 114.960 115.700 -0.204 0.000 2.469 128 S HA -0.165 4.308 4.470 0.004 0.000 0.238 128 S C 1.699 176.294 174.600 -0.008 0.000 0.998 128 S CA 0.797 58.981 58.200 -0.026 0.000 0.957 128 S CB -0.258 62.963 63.200 0.034 0.000 0.764 128 S HN 0.405 nan 8.310 nan 0.000 0.514 129 K N 0.646 121.020 120.400 -0.044 0.000 2.404 129 K HA 0.139 4.461 4.320 0.004 0.000 0.194 129 K C 0.491 177.071 176.600 -0.032 0.000 1.023 129 K CA 0.163 56.433 56.287 -0.028 0.000 1.094 129 K CB 0.178 32.659 32.500 -0.032 0.000 0.841 129 K HN 0.718 nan 8.250 nan 0.000 0.523 130 Q N -1.667 118.102 119.800 -0.052 0.000 2.687 130 Q HA 0.286 4.628 4.340 0.004 0.000 0.305 130 Q C 0.256 176.195 176.000 -0.101 0.000 1.006 130 Q CA -0.835 54.935 55.803 -0.055 0.000 0.763 130 Q CB 1.118 29.828 28.738 -0.047 0.000 1.506 130 Q HN -0.038 nan 8.270 nan 0.000 0.459 131 T N -4.909 109.591 114.554 -0.090 0.000 3.046 131 T HA 0.247 4.599 4.350 0.004 0.000 0.270 131 T C 0.620 175.294 174.700 -0.044 0.000 0.920 131 T CA 0.151 62.163 62.100 -0.147 0.000 0.874 131 T CB -0.069 68.761 68.868 -0.065 0.000 1.214 131 T HN 0.529 nan 8.240 nan 0.000 0.536 132 E N 1.320 121.512 120.200 -0.013 0.000 2.118 132 E HA 0.031 4.383 4.350 0.004 0.000 0.195 132 E C 0.201 176.820 176.600 0.033 0.000 0.992 132 E CA 0.851 57.259 56.400 0.015 0.000 0.804 132 E CB -0.072 29.634 29.700 0.010 0.000 0.741 132 E HN 0.604 nan 8.360 nan 0.000 0.458 133 I N 1.667 122.253 120.570 0.026 0.000 2.297 133 I HA 0.164 4.337 4.170 0.004 0.000 0.291 133 I C 0.174 176.355 176.117 0.106 0.000 1.033 133 I CA -0.682 60.653 61.300 0.059 0.000 1.253 133 I CB 1.151 39.168 38.000 0.030 0.000 1.396 133 I HN -0.058 nan 8.210 nan 0.000 0.476 134 A N 7.272 130.186 122.820 0.156 0.000 2.332 134 A HA 0.614 4.937 4.320 0.004 0.000 0.258 134 A C -0.846 176.842 177.584 0.174 0.000 1.087 134 A CA 0.057 52.220 52.037 0.210 0.000 0.802 134 A CB 0.356 19.534 19.000 0.296 0.000 1.042 134 A HN 0.702 nan 8.150 nan 0.000 0.489 135 Y N -1.963 118.351 120.300 0.025 0.000 2.552 135 Y HA 0.752 5.305 4.550 0.004 0.000 0.337 135 Y C -0.008 175.818 175.900 -0.122 0.000 1.094 135 Y CA -0.577 57.368 58.100 -0.258 0.000 1.028 135 Y CB 0.775 39.114 38.460 -0.202 0.000 1.321 135 Y HN 1.114 nan 8.280 nan 0.000 0.456 136 G N 0.209 108.961 108.800 -0.079 0.000 2.682 136 G HA2 0.680 4.643 3.960 0.004 0.000 0.303 136 G HA3 0.680 4.643 3.960 0.004 0.000 0.303 136 G C -1.206 173.801 174.900 0.179 0.000 1.341 136 G CA -0.359 44.712 45.100 -0.048 0.000 0.784 136 G HN 1.257 nan 8.290 nan 0.000 0.497 137 T N -2.673 112.059 114.554 0.296 0.000 2.654 137 T HA 0.676 5.029 4.350 0.004 0.000 0.289 137 T C -0.172 174.888 174.700 0.599 0.000 1.062 137 T CA -0.790 61.571 62.100 0.435 0.000 1.041 137 T CB 0.785 69.856 68.868 0.337 0.000 1.417 137 T HN 0.519 nan 8.240 nan 0.000 0.510 138 L N 2.065 123.584 121.223 0.492 0.000 2.483 138 L HA 0.175 4.518 4.340 0.004 0.000 0.276 138 L C 1.495 178.572 176.870 0.344 0.000 1.213 138 L CA -0.152 54.920 54.840 0.386 0.000 0.843 138 L CB 0.397 42.621 42.059 0.276 0.000 1.107 138 L HN 0.946 nan 8.230 nan 0.000 0.487 139 D N -0.536 120.010 120.400 0.243 0.000 2.378 139 D HA -0.072 4.571 4.640 0.004 0.000 0.222 139 D C 0.486 176.774 176.300 -0.020 0.000 0.980 139 D CA 0.405 54.446 54.000 0.069 0.000 0.907 139 D CB 0.232 41.074 40.800 0.069 0.000 0.899 139 D HN 0.288 nan 8.370 nan 0.000 0.527 140 S N -1.954 113.779 115.700 0.056 0.000 2.550 140 S HA 0.627 5.100 4.470 0.004 0.000 0.270 140 S C -0.497 174.142 174.600 0.066 0.000 1.145 140 S CA 0.034 58.254 58.200 0.034 0.000 0.852 140 S CB 1.344 64.560 63.200 0.026 0.000 1.119 140 S HN 0.857 nan 8.310 nan 0.000 0.465 141 G N 1.454 110.282 108.800 0.046 0.000 2.371 141 G HA2 0.084 4.046 3.960 0.004 0.000 0.663 141 G HA3 0.084 4.046 3.960 0.004 0.000 0.663 141 G C 0.567 175.496 174.900 0.049 0.000 1.311 141 G CA 0.376 45.507 45.100 0.051 0.000 0.985 141 G HN 1.532 nan 8.290 nan 0.000 0.566 142 S N -1.279 114.442 115.700 0.035 0.000 2.383 142 S HA -0.142 4.331 4.470 0.004 0.000 0.229 142 S C 2.449 177.087 174.600 0.064 0.000 1.030 142 S CA 3.057 61.273 58.200 0.027 0.000 1.002 142 S CB -0.528 62.667 63.200 -0.009 0.000 0.829 142 S HN 1.048 nan 8.310 nan 0.000 0.467 143 T N 1.572 116.179 114.554 0.088 0.000 2.737 143 T HA -0.046 4.307 4.350 0.004 0.000 0.265 143 T C 1.866 176.773 174.700 0.345 0.000 1.038 143 T CA 1.515 63.720 62.100 0.174 0.000 1.144 143 T CB -0.308 68.649 68.868 0.149 0.000 0.866 143 T HN 0.503 nan 8.240 nan 0.000 0.434 144 K N 0.818 121.381 120.400 0.271 0.000 2.032 144 K HA -0.155 4.167 4.320 0.004 0.000 0.209 144 K C 2.205 178.847 176.600 0.070 0.000 1.048 144 K CA 1.272 57.727 56.287 0.280 0.000 0.927 144 K CB 0.019 32.629 32.500 0.183 0.000 0.712 144 K HN 0.118 nan 8.250 nan 0.000 0.441 145 E N 0.213 120.416 120.200 0.005 0.000 2.153 145 E HA -0.193 4.160 4.350 0.004 0.000 0.194 145 E C 1.718 178.231 176.600 -0.145 0.000 0.988 145 E CA 0.806 57.137 56.400 -0.115 0.000 0.811 145 E CB -0.351 29.311 29.700 -0.063 0.000 0.746 145 E HN 0.370 nan 8.360 nan 0.000 0.466 146 F N 0.604 120.446 119.950 -0.180 0.000 2.095 146 F HA -0.224 4.306 4.527 0.005 0.000 0.298 146 F C 1.943 177.496 175.800 -0.412 0.000 1.104 146 F CA 1.364 59.178 58.000 -0.311 0.000 1.232 146 F CB -0.368 38.389 39.000 -0.406 0.000 0.987 146 F HN -0.092 nan 8.300 nan 0.000 0.475 147 F N 0.197 119.977 119.950 -0.283 0.000 2.163 147 F HA -0.016 4.514 4.527 0.005 0.000 0.297 147 F C 2.716 178.087 175.800 -0.716 0.000 1.094 147 F CA 1.478 59.285 58.000 -0.320 0.000 1.290 147 F CB -0.775 38.318 39.000 0.154 0.000 1.017 147 F HN -0.169 nan 8.300 nan 0.000 0.483 148 R N 1.344 121.199 120.500 -1.074 0.000 2.091 148 R HA -0.183 4.159 4.340 0.004 0.000 0.238 148 R C 2.171 178.048 176.300 -0.706 0.000 1.136 148 R CA 1.948 57.089 56.100 -1.599 0.000 0.959 148 R CB -0.213 29.366 30.300 -1.201 0.000 0.856 148 R HN 0.351 nan 8.270 nan 0.000 0.437 149 R N -0.455 119.750 120.500 -0.492 0.000 2.300 149 R HA 0.157 4.499 4.340 0.004 0.000 0.199 149 R C 0.487 176.606 176.300 -0.302 0.000 0.920 149 R CA 0.089 55.998 56.100 -0.318 0.000 1.046 149 R CB 0.086 30.236 30.300 -0.249 0.000 0.984 149 R HN -0.106 nan 8.270 nan 0.000 0.493 150 S N 0.842 116.298 115.700 -0.408 0.000 2.560 150 S HA 0.092 4.564 4.470 0.004 0.000 0.284 150 S C 0.457 174.984 174.600 -0.120 0.000 1.327 150 S CA -0.417 57.576 58.200 -0.346 0.000 1.055 150 S CB 0.767 63.685 63.200 -0.470 0.000 0.868 150 S HN 0.268 nan 8.310 nan 0.000 0.506 151 K N 3.017 123.372 120.400 -0.075 0.000 2.358 151 K HA 0.261 4.584 4.320 0.004 0.000 0.200 151 K C -0.006 176.597 176.600 0.006 0.000 1.030 151 K CA -0.046 56.228 56.287 -0.020 0.000 1.097 151 K CB 0.116 32.601 32.500 -0.026 0.000 0.862 151 K HN 0.510 nan 8.250 nan 0.000 0.534 152 I N 2.296 122.880 120.570 0.024 0.000 2.471 152 I HA 0.066 4.239 4.170 0.004 0.000 0.286 152 I C 0.796 176.901 176.117 -0.021 0.000 1.079 152 I CA -0.818 60.486 61.300 0.007 0.000 1.398 152 I CB 0.135 38.168 38.000 0.054 0.000 1.403 152 I HN -0.045 nan 8.210 nan 0.000 0.530 153 A N 5.428 128.215 122.820 -0.054 0.000 2.483 153 A HA 0.417 4.740 4.320 0.004 0.000 0.238 153 A C 1.243 178.749 177.584 -0.131 0.000 1.070 153 A CA 0.223 52.236 52.037 -0.041 0.000 0.770 153 A CB 0.553 19.530 19.000 -0.038 0.000 1.008 153 A HN 0.835 nan 8.150 nan 0.000 0.497 154 V N 0.356 120.242 119.914 -0.047 0.000 0.444 154 V HA -0.311 3.812 4.120 0.004 0.000 0.092 154 V C 1.498 177.671 176.094 0.132 0.000 2.547 154 V CA 2.093 64.352 62.300 -0.068 0.000 3.716 154 V CB -2.103 29.532 31.823 -0.313 0.000 0.988 154 V HN 0.893 nan 8.190 nan 0.000 1.038 155 F N 1.272 121.331 119.950 0.182 0.000 2.234 155 F HA 0.019 4.549 4.527 0.004 0.000 0.296 155 F C 2.359 178.361 175.800 0.337 0.000 1.089 155 F CA 1.687 59.856 58.000 0.282 0.000 1.343 155 F CB -0.730 38.274 39.000 0.006 0.000 1.040 155 F HN 0.550 nan 8.300 nan 0.000 0.498 156 D N 0.658 121.276 120.400 0.363 0.000 2.117 156 D HA -0.214 4.429 4.640 0.004 0.000 0.197 156 D C 2.147 178.651 176.300 0.341 0.000 0.987 156 D CA 1.143 55.335 54.000 0.320 0.000 0.829 156 D CB 0.014 40.925 40.800 0.184 0.000 0.961 156 D HN 0.281 nan 8.370 nan 0.000 0.460 157 K N -0.241 120.322 120.400 0.272 0.000 2.057 157 K HA -0.098 4.224 4.320 0.004 0.000 0.206 157 K C 2.510 179.312 176.600 0.336 0.000 1.050 157 K CA 0.864 57.294 56.287 0.239 0.000 0.935 157 K CB 0.018 32.614 32.500 0.160 0.000 0.715 157 K HN 0.133 nan 8.250 nan 0.000 0.439 158 M N -0.440 119.432 119.600 0.453 0.000 2.117 158 M HA -0.195 4.287 4.480 0.004 0.000 0.262 158 M C 2.075 178.688 176.300 0.522 0.000 1.065 158 M CA 1.537 57.189 55.300 0.587 0.000 1.114 158 M CB -0.425 32.584 32.600 0.681 0.000 1.361 158 M HN 0.420 nan 8.290 nan 0.000 0.408 159 W N 1.051 122.568 121.300 0.363 0.000 2.381 159 W HA -0.172 4.491 4.660 0.005 0.000 0.301 159 W C 1.643 178.263 176.519 0.169 0.000 1.205 159 W CA 1.647 59.149 57.345 0.262 0.000 1.285 159 W CB -0.295 29.341 29.460 0.293 0.000 1.133 159 W HN 0.156 nan 8.180 nan 0.000 0.521 160 T N 0.414 115.040 114.554 0.119 0.000 2.803 160 T HA -0.305 4.047 4.350 0.004 0.000 0.269 160 T C 1.245 175.882 174.700 -0.106 0.000 1.052 160 T CA 1.996 64.075 62.100 -0.034 0.000 1.136 160 T CB -0.714 68.213 68.868 0.098 0.000 0.864 160 T HN 0.392 nan 8.240 nan 0.000 0.467 161 Y N 1.454 121.685 120.300 -0.115 0.000 2.153 161 Y HA 0.057 4.610 4.550 0.004 0.000 0.289 161 Y C 2.285 177.988 175.900 -0.328 0.000 1.119 161 Y CA 1.037 59.028 58.100 -0.182 0.000 1.116 161 Y CB -0.501 37.874 38.460 -0.141 0.000 1.004 161 Y HN 0.048 nan 8.280 nan 0.000 0.501 162 M N 1.125 120.282 119.600 -0.738 0.000 2.106 162 M HA -0.253 4.230 4.480 0.004 0.000 0.259 162 M C 2.320 178.205 176.300 -0.692 0.000 1.068 162 M CA 2.380 57.152 55.300 -0.880 0.000 1.100 162 M CB -0.541 31.765 32.600 -0.489 0.000 1.351 162 M HN 0.396 nan 8.290 nan 0.000 0.404 163 R N -0.554 119.487 120.500 -0.765 0.000 2.152 163 R HA -0.042 4.300 4.340 0.004 0.000 0.232 163 R C 1.102 177.187 176.300 -0.358 0.000 1.117 163 R CA 1.691 57.410 56.100 -0.635 0.000 0.981 163 R CB -0.474 29.260 30.300 -0.943 0.000 0.870 163 R HN 0.175 nan 8.270 nan 0.000 0.451 164 S N 0.026 115.490 115.700 -0.394 0.000 2.578 164 S HA 0.360 4.832 4.470 0.004 0.000 0.231 164 S C 0.206 174.622 174.600 -0.307 0.000 0.994 164 S CA -0.168 57.868 58.200 -0.273 0.000 0.956 164 S CB 1.127 64.207 63.200 -0.199 0.000 0.870 164 S HN 0.509 nan 8.310 nan 0.000 0.494 165 A N 1.963 124.486 122.820 -0.495 0.000 2.425 165 A HA 0.505 4.828 4.320 0.004 0.000 0.249 165 A C 0.107 177.537 177.584 -0.256 0.000 1.084 165 A CA 0.086 51.829 52.037 -0.489 0.000 0.781 165 A CB 0.310 18.782 19.000 -0.880 0.000 1.019 165 A HN 0.408 nan 8.150 nan 0.000 0.490 166 E N 1.634 121.740 120.200 -0.156 0.000 2.278 166 E HA 0.429 4.782 4.350 0.004 0.000 0.272 166 E C -2.468 174.097 176.600 -0.058 0.000 0.890 166 E CA -1.465 54.880 56.400 -0.092 0.000 0.770 166 E CB 1.268 30.928 29.700 -0.067 0.000 1.212 166 E HN 0.647 nan 8.360 nan 0.000 0.415 167 P HA 0.019 nan 4.420 nan 0.000 0.271 167 P C -0.482 176.771 177.300 -0.079 0.000 1.233 167 P CA -0.458 62.609 63.100 -0.055 0.000 0.789 167 P CB 0.541 32.213 31.700 -0.047 0.000 0.951 168 S N 0.142 115.808 115.700 -0.057 0.000 2.563 168 S HA 0.007 4.479 4.470 0.004 0.000 0.294 168 S C 1.058 175.594 174.600 -0.107 0.000 1.279 168 S CA -0.230 57.943 58.200 -0.046 0.000 1.069 168 S CB -0.132 63.104 63.200 0.060 0.000 0.828 168 S HN 0.337 nan 8.310 nan 0.000 0.497 169 V N 3.745 123.500 119.914 -0.266 0.000 3.649 169 V HA 0.399 4.522 4.120 0.004 0.000 0.275 169 V C 0.265 176.214 176.094 -0.243 0.000 1.281 169 V CA -0.053 62.101 62.300 -0.243 0.000 1.143 169 V CB -1.290 30.308 31.823 -0.376 0.000 0.892 169 V HN 0.654 nan 8.190 nan 0.000 0.441 170 F N 1.428 121.419 119.950 0.069 0.000 2.375 170 F HA 0.673 5.202 4.527 0.004 0.000 0.333 170 F C 0.323 176.168 175.800 0.075 0.000 1.104 170 F CA -0.580 57.488 58.000 0.113 0.000 1.149 170 F CB 1.634 40.687 39.000 0.088 0.000 1.190 170 F HN 0.042 nan 8.300 nan 0.000 0.533 171 V N 0.333 120.426 119.914 0.298 0.000 2.960 171 V HA 0.564 4.687 4.120 0.004 0.000 0.315 171 V C 0.336 176.522 176.094 0.153 0.000 1.087 171 V CA -1.133 61.253 62.300 0.143 0.000 0.982 171 V CB 2.087 33.932 31.823 0.037 0.000 1.039 171 V HN 0.805 nan 8.190 nan 0.000 0.437 172 R N 0.923 121.476 120.500 0.088 0.000 2.161 172 R HA 0.211 4.553 4.340 0.004 0.000 0.213 172 R C 0.673 177.026 176.300 0.089 0.000 1.055 172 R CA 1.218 57.369 56.100 0.084 0.000 0.996 172 R CB 0.087 30.419 30.300 0.053 0.000 0.901 172 R HN 0.988 nan 8.270 nan 0.000 0.456 173 T N -4.913 109.685 114.554 0.074 0.000 2.864 173 T HA 0.206 4.559 4.350 0.004 0.000 0.299 173 T C 0.801 175.546 174.700 0.074 0.000 1.166 173 T CA -0.838 61.313 62.100 0.085 0.000 1.007 173 T CB 1.981 70.886 68.868 0.062 0.000 1.219 173 T HN -0.194 nan 8.240 nan 0.000 0.506 174 T N 1.311 115.941 114.554 0.126 0.000 2.684 174 T HA -0.058 4.294 4.350 0.004 0.000 0.267 174 T C 2.404 177.120 174.700 0.027 0.000 1.036 174 T CA 1.839 64.031 62.100 0.153 0.000 1.148 174 T CB -0.884 68.114 68.868 0.217 0.000 0.863 174 T HN 0.873 nan 8.240 nan 0.000 0.436 175 A N 1.309 124.153 122.820 0.041 0.000 1.908 175 A HA -0.200 4.123 4.320 0.004 0.000 0.218 175 A C 2.226 179.783 177.584 -0.046 0.000 1.181 175 A CA 2.034 54.080 52.037 0.015 0.000 0.627 175 A CB -0.653 18.365 19.000 0.030 0.000 0.818 175 A HN 0.619 nan 8.150 nan 0.000 0.445 176 E N -0.744 119.417 120.200 -0.065 0.000 2.077 176 E HA -0.115 4.238 4.350 0.004 0.000 0.193 176 E C 2.109 178.583 176.600 -0.211 0.000 0.989 176 E CA 0.958 57.296 56.400 -0.104 0.000 0.800 176 E CB -0.374 29.283 29.700 -0.071 0.000 0.746 176 E HN 0.541 nan 8.360 nan 0.000 0.452 177 G N 0.513 109.085 108.800 -0.381 0.000 2.421 177 G HA2 -0.224 3.739 3.960 0.004 0.000 0.216 177 G HA3 -0.224 3.739 3.960 0.004 0.000 0.216 177 G C 1.657 176.268 174.900 -0.481 0.000 1.171 177 G CA 0.924 45.547 45.100 -0.795 0.000 0.775 177 G HN 0.217 nan 8.290 nan 0.000 0.543 178 V N 1.621 121.355 119.914 -0.300 0.000 2.343 178 V HA -0.131 3.992 4.120 0.004 0.000 0.247 178 V C 3.329 179.418 176.094 -0.008 0.000 1.051 178 V CA 2.036 64.316 62.300 -0.033 0.000 1.036 178 V CB -0.870 30.982 31.823 0.048 0.000 0.654 178 V HN 0.470 nan 8.190 nan 0.000 0.451 179 A N -0.173 122.621 122.820 -0.044 0.000 1.972 179 A HA -0.237 4.085 4.320 0.004 0.000 0.219 179 A C 2.403 179.965 177.584 -0.038 0.000 1.169 179 A CA 1.941 53.961 52.037 -0.029 0.000 0.635 179 A CB -0.542 18.435 19.000 -0.038 0.000 0.810 179 A HN 0.493 nan 8.150 nan 0.000 0.446 180 R N -0.492 119.957 120.500 -0.086 0.000 2.092 180 R HA -0.058 4.285 4.340 0.004 0.000 0.231 180 R C 1.864 178.186 176.300 0.036 0.000 1.119 180 R CA 1.499 57.519 56.100 -0.132 0.000 0.970 180 R CB -0.308 29.749 30.300 -0.405 0.000 0.864 180 R HN 0.300 nan 8.270 nan 0.000 0.440 181 V N 0.882 120.899 119.914 0.171 0.000 2.295 181 V HA -0.222 3.900 4.120 0.004 0.000 0.246 181 V C 2.315 178.486 176.094 0.129 0.000 1.049 181 V CA 1.927 64.374 62.300 0.244 0.000 1.024 181 V CB -0.452 31.507 31.823 0.226 0.000 0.648 181 V HN 0.365 nan 8.190 nan 0.000 0.447 182 R N 0.692 121.240 120.500 0.080 0.000 2.148 182 R HA -0.140 4.203 4.340 0.004 0.000 0.227 182 R C 2.019 178.342 176.300 0.039 0.000 1.103 182 R CA 1.446 57.578 56.100 0.054 0.000 0.983 182 R CB -0.120 30.203 30.300 0.038 0.000 0.874 182 R HN 0.613 nan 8.270 nan 0.000 0.451 183 K N -1.280 119.137 120.400 0.027 0.000 2.358 183 K HA 0.223 4.545 4.320 0.004 0.000 0.200 183 K C 0.942 177.552 176.600 0.018 0.000 1.030 183 K CA 0.401 56.697 56.287 0.014 0.000 1.097 183 K CB 0.603 33.101 32.500 -0.004 0.000 0.862 183 K HN -0.238 nan 8.250 nan 0.000 0.534 184 S N 1.565 117.289 115.700 0.040 0.000 2.603 184 S HA 0.098 4.571 4.470 0.004 0.000 0.220 184 S C -0.482 174.153 174.600 0.059 0.000 0.967 184 S CA -0.241 57.990 58.200 0.052 0.000 0.920 184 S CB -0.468 62.794 63.200 0.104 0.000 0.773 184 S HN 0.424 nan 8.310 nan 0.000 0.529 185 K N 0.559 120.989 120.400 0.050 0.000 3.148 185 K HA -0.196 4.126 4.320 0.004 0.000 0.267 185 K C 0.693 177.323 176.600 0.050 0.000 0.996 185 K CA 0.239 56.552 56.287 0.043 0.000 0.737 185 K CB -2.241 30.277 32.500 0.031 0.000 1.308 185 K HN 0.545 nan 8.250 nan 0.000 0.470 186 G N -0.045 108.794 108.800 0.064 0.000 2.160 186 G HA2 -0.324 3.639 3.960 0.004 0.000 0.251 186 G HA3 -0.324 3.639 3.960 0.004 0.000 0.251 186 G C 0.473 175.416 174.900 0.072 0.000 1.008 186 G CA 0.585 45.722 45.100 0.062 0.000 0.724 186 G HN 0.271 nan 8.290 nan 0.000 0.514 187 K N -1.119 119.342 120.400 0.101 0.000 2.387 187 K HA 0.314 4.637 4.320 0.004 0.000 0.203 187 K C -0.375 176.345 176.600 0.201 0.000 1.030 187 K CA -0.314 56.043 56.287 0.117 0.000 1.099 187 K CB 0.660 33.217 32.500 0.094 0.000 0.863 187 K HN 0.553 nan 8.250 nan 0.000 0.529 188 Y N 0.175 120.512 120.300 0.061 0.000 2.433 188 Y HA 0.521 5.073 4.550 0.004 0.000 0.337 188 Y C -1.615 174.352 175.900 0.112 0.000 1.026 188 Y CA -1.316 56.835 58.100 0.086 0.000 1.037 188 Y CB 1.605 40.101 38.460 0.060 0.000 1.245 188 Y HN -0.016 nan 8.280 nan 0.000 0.443 189 A N 4.956 127.491 122.820 -0.475 0.000 2.350 189 A HA 0.646 4.969 4.320 0.004 0.000 0.324 189 A C -2.410 174.885 177.584 -0.483 0.000 1.118 189 A CA -0.566 51.298 52.037 -0.288 0.000 0.783 189 A CB 0.819 19.732 19.000 -0.145 0.000 1.236 189 A HN 0.690 nan 8.150 nan 0.000 0.457 190 Y N 2.174 122.315 120.300 -0.265 0.000 2.364 190 Y HA 0.614 5.167 4.550 0.004 0.000 0.340 190 Y C -1.057 174.840 175.900 -0.004 0.000 0.975 190 Y CA -1.304 56.731 58.100 -0.109 0.000 1.089 190 Y CB 1.287 39.815 38.460 0.113 0.000 1.192 190 Y HN 0.561 nan 8.280 nan 0.000 0.454 191 L N 8.234 129.243 121.223 -0.358 0.000 2.264 191 L HA 0.583 4.925 4.340 0.004 0.000 0.289 191 L C -0.477 176.060 176.870 -0.556 0.000 1.044 191 L CA -0.437 54.225 54.840 -0.296 0.000 0.807 191 L CB 0.594 42.615 42.059 -0.062 0.000 1.192 191 L HN 0.710 nan 8.230 nan 0.000 0.425 192 L N -0.296 120.694 121.223 -0.388 0.000 2.654 192 L HA 0.593 4.936 4.340 0.004 0.000 0.257 192 L C -0.817 175.985 176.870 -0.115 0.000 1.093 192 L CA -1.138 53.518 54.840 -0.306 0.000 0.903 192 L CB 1.727 43.561 42.059 -0.375 0.000 1.520 192 L HN 0.340 nan 8.230 nan 0.000 0.402 193 E N 0.932 121.107 120.200 -0.043 0.000 2.415 193 E HA 0.024 4.377 4.350 0.004 0.000 0.263 193 E C 0.926 177.540 176.600 0.024 0.000 0.995 193 E CA 0.551 56.942 56.400 -0.015 0.000 0.915 193 E CB 1.165 30.898 29.700 0.055 0.000 0.951 193 E HN 0.738 nan 8.360 nan 0.000 0.449 194 S N 2.113 117.801 115.700 -0.020 0.000 2.387 194 S HA -0.270 4.202 4.470 0.004 0.000 0.230 194 S C 2.013 176.670 174.600 0.094 0.000 1.035 194 S CA 1.888 60.094 58.200 0.011 0.000 1.014 194 S CB -0.806 62.364 63.200 -0.049 0.000 0.836 194 S HN 0.734 nan 8.310 nan 0.000 0.466 195 T N 0.075 114.695 114.554 0.109 0.000 2.720 195 T HA -0.131 4.222 4.350 0.004 0.000 0.268 195 T C 1.722 176.716 174.700 0.490 0.000 1.037 195 T CA 1.614 63.872 62.100 0.263 0.000 1.144 195 T CB -0.607 68.462 68.868 0.336 0.000 0.864 195 T HN 0.366 nan 8.240 nan 0.000 0.444 196 M N 2.145 121.971 119.600 0.377 0.000 2.254 196 M HA 0.120 4.603 4.480 0.004 0.000 0.265 196 M C 1.932 178.432 176.300 0.333 0.000 1.066 196 M CA 1.290 56.812 55.300 0.369 0.000 1.123 196 M CB -0.981 31.795 32.600 0.294 0.000 1.388 196 M HN 0.207 nan 8.290 nan 0.000 0.425 197 N N 0.547 119.398 118.700 0.252 0.000 2.084 197 N HA -0.169 4.574 4.740 0.004 0.000 0.190 197 N C 1.461 177.108 175.510 0.228 0.000 1.030 197 N CA 1.980 55.151 53.050 0.202 0.000 0.849 197 N CB -0.210 38.354 38.487 0.129 0.000 1.012 197 N HN 0.589 nan 8.380 nan 0.000 0.423 198 E N -1.331 119.038 120.200 0.282 0.000 2.153 198 E HA -0.218 4.135 4.350 0.004 0.000 0.194 198 E C 1.553 178.392 176.600 0.398 0.000 0.988 198 E CA 0.870 57.470 56.400 0.333 0.000 0.811 198 E CB -0.227 29.674 29.700 0.335 0.000 0.746 198 E HN 0.465 nan 8.360 nan 0.000 0.466 199 Y N 1.414 121.893 120.300 0.298 0.000 2.184 199 Y HA -0.173 4.380 4.550 0.005 0.000 0.290 199 Y C 2.014 177.911 175.900 -0.005 0.000 1.129 199 Y CA 1.095 59.185 58.100 -0.016 0.000 1.144 199 Y CB -0.057 38.261 38.460 -0.237 0.000 0.995 199 Y HN -0.056 nan 8.280 nan 0.000 0.513 200 I N 0.789 121.369 120.570 0.016 0.000 2.361 200 I HA -0.285 3.888 4.170 0.004 0.000 0.251 200 I C 2.350 178.435 176.117 -0.053 0.000 1.133 200 I CA 1.738 63.005 61.300 -0.054 0.000 1.413 200 I CB -1.342 36.715 38.000 0.097 0.000 1.073 200 I HN 0.417 nan 8.210 nan 0.000 0.424 201 E N 0.551 120.768 120.200 0.029 0.000 2.204 201 E HA -0.219 4.134 4.350 0.004 0.000 0.195 201 E C 1.423 178.034 176.600 0.017 0.000 0.990 201 E CA 0.869 57.300 56.400 0.052 0.000 0.821 201 E CB 0.237 30.006 29.700 0.115 0.000 0.750 201 E HN 0.404 nan 8.360 nan 0.000 0.477 202 Q N 0.327 120.096 119.800 -0.051 0.000 2.204 202 Q HA 0.128 4.471 4.340 0.004 0.000 0.209 202 Q C -0.400 175.496 176.000 -0.173 0.000 0.861 202 Q CA 0.107 55.868 55.803 -0.070 0.000 0.971 202 Q CB 0.717 29.428 28.738 -0.046 0.000 1.095 202 Q HN 0.044 nan 8.270 nan 0.000 0.486 203 R N 0.677 121.056 120.500 -0.201 0.000 2.711 203 R HA 0.377 4.719 4.340 0.004 0.000 0.284 203 R C 0.177 176.423 176.300 -0.090 0.000 0.968 203 R CA -0.841 55.142 56.100 -0.195 0.000 0.924 203 R CB 1.283 31.409 30.300 -0.290 0.000 1.162 203 R HN -0.134 nan 8.270 nan 0.000 0.465 204 K N 2.524 122.887 120.400 -0.061 0.000 2.380 204 K HA 0.082 4.404 4.320 0.004 0.000 0.267 204 K C -1.462 175.126 176.600 -0.020 0.000 0.990 204 K CA -1.164 55.106 56.287 -0.028 0.000 0.946 204 K CB 0.348 32.838 32.500 -0.017 0.000 0.937 204 K HN 0.374 nan 8.250 nan 0.000 0.491 205 P HA 0.078 nan 4.420 nan 0.000 0.256 205 P C -0.716 176.586 177.300 0.003 0.000 1.335 205 P CA -0.073 63.027 63.100 0.000 0.000 0.808 205 P CB -0.343 31.361 31.700 0.006 0.000 1.305 206 c N 1.251 119.850 118.600 -0.001 0.000 4.300 206 c HA -0.109 4.464 4.570 0.004 0.000 0.304 206 c C 1.062 175.163 174.090 0.017 0.000 1.367 206 c CA 0.944 57.278 56.329 0.007 0.000 2.032 206 c CB -3.064 39.451 42.510 0.009 0.000 1.285 206 c HN 0.525 nan 8.230 nan 0.000 0.737 207 D N -0.550 119.863 120.400 0.021 0.000 2.440 207 D HA 0.179 4.822 4.640 0.004 0.000 0.216 207 D C 0.541 176.865 176.300 0.039 0.000 1.150 207 D CA 0.729 54.746 54.000 0.029 0.000 0.832 207 D CB 0.079 40.896 40.800 0.027 0.000 0.992 207 D HN 0.701 nan 8.370 nan 0.000 0.502 208 T N -2.750 111.830 114.554 0.044 0.000 2.930 208 T HA 0.704 5.057 4.350 0.004 0.000 0.290 208 T C -0.333 174.402 174.700 0.058 0.000 1.052 208 T CA -0.992 61.143 62.100 0.058 0.000 1.017 208 T CB 2.513 71.427 68.868 0.076 0.000 1.137 208 T HN 0.099 nan 8.240 nan 0.000 0.511 209 M N 1.426 121.063 119.600 0.062 0.000 2.421 209 M HA 0.489 4.972 4.480 0.004 0.000 0.287 209 M C -1.572 174.764 176.300 0.061 0.000 1.183 209 M CA -0.735 54.599 55.300 0.058 0.000 0.916 209 M CB 2.285 34.911 32.600 0.043 0.000 1.701 209 M HN 0.875 nan 8.290 nan 0.000 0.470 210 K N 4.500 124.939 120.400 0.066 0.000 2.248 210 K HA 0.593 4.915 4.320 0.004 0.000 0.281 210 K C -1.347 175.277 176.600 0.039 0.000 1.054 210 K CA -0.605 55.718 56.287 0.060 0.000 0.903 210 K CB 0.802 33.350 32.500 0.079 0.000 1.077 210 K HN 0.565 nan 8.250 nan 0.000 0.474 211 V N 0.868 120.797 119.914 0.025 0.000 2.815 211 V HA 0.890 5.012 4.120 0.004 0.000 0.314 211 V C 0.277 176.376 176.094 0.009 0.000 1.064 211 V CA 0.031 62.339 62.300 0.013 0.000 0.952 211 V CB 0.793 32.618 31.823 0.004 0.000 1.020 211 V HN 1.082 nan 8.190 nan 0.000 0.439 212 G N 1.742 110.546 108.800 0.006 0.000 2.860 212 G HA2 0.319 4.282 3.960 0.004 0.000 0.553 212 G HA3 0.319 4.282 3.960 0.004 0.000 0.553 212 G C 0.195 175.100 174.900 0.007 0.000 1.439 212 G CA -0.155 44.950 45.100 0.008 0.000 0.879 212 G HN 2.065 nan 8.290 nan 0.000 0.545 213 G N -0.223 108.582 108.800 0.009 0.000 2.562 213 G HA2 0.522 4.485 3.960 0.004 0.000 0.275 213 G HA3 0.522 4.485 3.960 0.004 0.000 0.275 213 G C 0.226 175.122 174.900 -0.006 0.000 1.196 213 G CA -0.152 44.947 45.100 -0.001 0.000 0.908 213 G HN 0.873 nan 8.290 nan 0.000 0.524 214 N N -0.466 118.212 118.700 -0.036 0.000 2.441 214 N HA 0.036 4.778 4.740 0.004 0.000 0.251 214 N C 1.371 176.837 175.510 -0.074 0.000 1.242 214 N CA -0.230 52.773 53.050 -0.078 0.000 0.898 214 N CB 1.295 39.713 38.487 -0.115 0.000 1.100 214 N HN 0.326 nan 8.380 nan 0.000 0.443 215 L N -0.239 120.889 121.223 -0.158 0.000 2.446 215 L HA 0.094 4.437 4.340 0.004 0.000 0.219 215 L C 0.390 177.052 176.870 -0.347 0.000 1.116 215 L CA 0.475 55.206 54.840 -0.181 0.000 0.844 215 L CB -0.310 41.518 42.059 -0.385 0.000 0.970 215 L HN 0.627 nan 8.230 nan 0.000 0.457 216 D N -2.250 117.899 120.400 -0.419 0.000 2.768 216 D HA 0.308 4.951 4.640 0.004 0.000 0.327 216 D C -0.966 175.170 176.300 -0.273 0.000 1.302 216 D CA -0.482 53.287 54.000 -0.385 0.000 0.897 216 D CB 1.520 41.892 40.800 -0.713 0.000 1.420 216 D HN -0.272 nan 8.370 nan 0.000 0.494 217 S N -1.099 114.468 115.700 -0.222 0.000 2.536 217 S HA 0.789 5.262 4.470 0.004 0.000 0.287 217 S C -0.835 173.642 174.600 -0.206 0.000 1.101 217 S CA -0.904 57.177 58.200 -0.197 0.000 0.950 217 S CB 1.896 65.009 63.200 -0.145 0.000 1.056 217 S HN 0.749 nan 8.310 nan 0.000 0.481 218 K N 0.040 120.298 120.400 -0.237 0.000 2.672 218 K HA 0.749 5.071 4.320 0.004 0.000 0.295 218 K C -0.963 175.441 176.600 -0.327 0.000 1.042 218 K CA -1.225 54.912 56.287 -0.251 0.000 0.869 218 K CB 0.972 33.328 32.500 -0.241 0.000 1.541 218 K HN 0.742 nan 8.250 nan 0.000 0.396 219 G N 0.058 108.650 108.800 -0.345 0.000 2.672 219 G HA2 0.591 4.554 3.960 0.004 0.000 0.292 219 G HA3 0.591 4.554 3.960 0.004 0.000 0.292 219 G C -1.936 172.721 174.900 -0.407 0.000 1.375 219 G CA -0.620 44.217 45.100 -0.439 0.000 0.890 219 G HN 0.293 nan 8.290 nan 0.000 0.476 220 Y N -0.370 119.603 120.300 -0.545 0.000 2.352 220 Y HA 0.735 5.287 4.550 0.004 0.000 0.326 220 Y C 0.895 176.369 175.900 -0.711 0.000 1.166 220 Y CA -0.991 56.715 58.100 -0.656 0.000 1.182 220 Y CB 2.062 39.985 38.460 -0.895 0.000 1.216 220 Y HN 0.754 nan 8.280 nan 0.000 0.474 221 G N 1.546 110.295 108.800 -0.086 0.000 2.690 221 G HA2 0.604 4.566 3.960 0.004 0.000 0.293 221 G HA3 0.604 4.566 3.960 0.004 0.000 0.293 221 G C -1.555 173.717 174.900 0.620 0.000 1.399 221 G CA -0.953 44.298 45.100 0.253 0.000 0.890 221 G HN 0.526 nan 8.290 nan 0.000 0.485 222 I N 1.263 122.164 120.570 0.551 0.000 2.441 222 I HA 0.440 4.613 4.170 0.004 0.000 0.287 222 I C 0.779 177.014 176.117 0.198 0.000 1.049 222 I CA -0.298 61.204 61.300 0.337 0.000 1.381 222 I CB 1.531 39.654 38.000 0.205 0.000 1.409 222 I HN 0.526 nan 8.210 nan 0.000 0.523 223 A N 5.047 127.875 122.820 0.013 0.000 2.317 223 A HA 0.823 5.146 4.320 0.004 0.000 0.327 223 A C -0.133 177.326 177.584 -0.209 0.000 1.178 223 A CA -0.376 51.496 52.037 -0.275 0.000 0.817 223 A CB 0.994 19.689 19.000 -0.507 0.000 1.189 223 A HN 0.734 nan 8.150 nan 0.000 0.489 224 T N 0.131 114.543 114.554 -0.237 0.000 2.903 224 T HA 0.728 5.081 4.350 0.004 0.000 0.299 224 T C -3.209 171.364 174.700 -0.212 0.000 1.093 224 T CA -1.965 60.024 62.100 -0.184 0.000 1.002 224 T CB 1.542 70.337 68.868 -0.122 0.000 1.127 224 T HN 0.301 nan 8.240 nan 0.000 0.488 225 P HA 0.211 nan 4.420 nan 0.000 0.269 225 P C -0.374 176.838 177.300 -0.147 0.000 1.215 225 P CA -0.560 62.430 63.100 -0.183 0.000 0.780 225 P CB 0.404 32.013 31.700 -0.152 0.000 0.898 226 K N 1.680 121.995 120.400 -0.141 0.000 2.451 226 K HA 0.219 4.542 4.320 0.004 0.000 0.280 226 K C 1.468 178.021 176.600 -0.078 0.000 1.020 226 K CA 1.004 57.229 56.287 -0.103 0.000 1.008 226 K CB -0.647 31.797 32.500 -0.093 0.000 0.917 226 K HN 0.869 nan 8.250 nan 0.000 0.478 227 G N 1.567 110.330 108.800 -0.061 0.000 2.179 227 G HA2 -0.300 3.663 3.960 0.004 0.000 0.260 227 G HA3 -0.300 3.663 3.960 0.004 0.000 0.260 227 G C 0.329 175.198 174.900 -0.052 0.000 0.977 227 G CA 0.590 45.661 45.100 -0.048 0.000 0.641 227 G HN 0.642 nan 8.290 nan 0.000 0.533 228 S N 0.413 116.073 115.700 -0.066 0.000 2.558 228 S HA 0.411 4.884 4.470 0.004 0.000 0.288 228 S C 1.921 176.489 174.600 -0.053 0.000 1.318 228 S CA 0.960 59.118 58.200 -0.071 0.000 1.056 228 S CB 0.741 63.886 63.200 -0.091 0.000 0.853 228 S HN 1.551 nan 8.310 nan 0.000 0.505 229 S N 4.524 120.192 115.700 -0.054 0.000 2.555 229 S HA 0.065 4.537 4.470 0.004 0.000 0.230 229 S C 1.257 175.840 174.600 -0.028 0.000 0.978 229 S CA 0.340 58.519 58.200 -0.035 0.000 0.934 229 S CB -0.410 62.770 63.200 -0.034 0.000 0.766 229 S HN 0.736 nan 8.310 nan 0.000 0.533 230 L N 0.357 121.551 121.223 -0.048 0.000 2.590 230 L HA 0.347 4.690 4.340 0.004 0.000 0.227 230 L C 2.651 179.520 176.870 -0.000 0.000 1.099 230 L CA 0.338 55.161 54.840 -0.027 0.000 0.872 230 L CB -0.786 41.212 42.059 -0.102 0.000 1.088 230 L HN 0.436 nan 8.230 nan 0.000 0.479 231 G N 1.248 110.036 108.800 -0.019 0.000 2.529 231 G HA2 -0.410 3.553 3.960 0.004 0.000 0.219 231 G HA3 -0.410 3.553 3.960 0.004 0.000 0.219 231 G C 1.287 176.197 174.900 0.017 0.000 1.177 231 G CA 1.622 46.718 45.100 -0.008 0.000 0.773 231 G HN 0.388 nan 8.290 nan 0.000 0.573 232 N N 0.890 119.601 118.700 0.017 0.000 2.084 232 N HA 0.029 4.772 4.740 0.004 0.000 0.190 232 N C 2.424 177.957 175.510 0.038 0.000 1.030 232 N CA 1.837 54.902 53.050 0.025 0.000 0.849 232 N CB -0.422 38.077 38.487 0.020 0.000 1.012 232 N HN 0.278 nan 8.380 nan 0.000 0.423 233 A N -0.063 122.787 122.820 0.050 0.000 1.902 233 A HA -0.077 4.246 4.320 0.004 0.000 0.217 233 A C 2.402 180.032 177.584 0.077 0.000 1.181 233 A CA 1.568 53.646 52.037 0.068 0.000 0.623 233 A CB -0.935 18.124 19.000 0.097 0.000 0.818 233 A HN 0.200 nan 8.150 nan 0.000 0.443 234 V N 0.642 120.607 119.914 0.086 0.000 2.343 234 V HA -0.261 3.862 4.120 0.004 0.000 0.247 234 V C 2.419 178.557 176.094 0.073 0.000 1.051 234 V CA 2.345 64.699 62.300 0.090 0.000 1.036 234 V CB -1.055 30.819 31.823 0.085 0.000 0.654 234 V HN 0.746 nan 8.190 nan 0.000 0.451 235 N N 0.195 118.933 118.700 0.064 0.000 2.084 235 N HA -0.127 4.615 4.740 0.004 0.000 0.190 235 N C 1.675 177.213 175.510 0.047 0.000 1.030 235 N CA 1.565 54.652 53.050 0.063 0.000 0.849 235 N CB -0.257 38.261 38.487 0.052 0.000 1.012 235 N HN 0.424 nan 8.380 nan 0.000 0.423 236 L N -0.318 120.926 121.223 0.035 0.000 2.131 236 L HA -0.068 4.274 4.340 0.004 0.000 0.210 236 L C 2.405 179.274 176.870 -0.001 0.000 1.092 236 L CA 1.069 55.920 54.840 0.017 0.000 0.759 236 L CB -0.661 41.408 42.059 0.016 0.000 0.903 236 L HN 0.233 nan 8.230 nan 0.000 0.435 237 A N -0.059 122.767 122.820 0.009 0.000 1.902 237 A HA -0.144 4.178 4.320 0.004 0.000 0.217 237 A C 2.359 179.929 177.584 -0.025 0.000 1.181 237 A CA 1.740 53.765 52.037 -0.021 0.000 0.623 237 A CB -0.798 18.216 19.000 0.023 0.000 0.818 237 A HN 0.179 nan 8.150 nan 0.000 0.443 238 V N 0.270 120.201 119.914 0.028 0.000 2.343 238 V HA -0.265 3.858 4.120 0.004 0.000 0.247 238 V C 2.575 178.694 176.094 0.042 0.000 1.051 238 V CA 1.980 64.317 62.300 0.061 0.000 1.036 238 V CB -0.766 31.132 31.823 0.126 0.000 0.654 238 V HN 0.569 nan 8.190 nan 0.000 0.451 239 L N -0.208 121.030 121.223 0.026 0.000 2.046 239 L HA -0.207 4.136 4.340 0.004 0.000 0.208 239 L C 2.591 179.451 176.870 -0.017 0.000 1.077 239 L CA 1.991 56.838 54.840 0.012 0.000 0.747 239 L CB -0.688 41.376 42.059 0.009 0.000 0.896 239 L HN 0.328 nan 8.230 nan 0.000 0.432 240 K N 0.859 121.227 120.400 -0.052 0.000 2.057 240 K HA -0.171 4.152 4.320 0.004 0.000 0.207 240 K C 2.171 178.708 176.600 -0.104 0.000 1.049 240 K CA 1.259 57.487 56.287 -0.098 0.000 0.931 240 K CB -0.075 32.318 32.500 -0.179 0.000 0.714 240 K HN 0.224 nan 8.250 nan 0.000 0.440 241 L N 1.003 122.164 121.223 -0.103 0.000 2.083 241 L HA -0.199 4.143 4.340 0.004 0.000 0.209 241 L C 2.527 179.392 176.870 -0.007 0.000 1.083 241 L CA 1.474 56.276 54.840 -0.064 0.000 0.752 241 L CB -0.661 41.375 42.059 -0.038 0.000 0.899 241 L HN 0.446 nan 8.230 nan 0.000 0.433 242 N N 0.180 118.889 118.700 0.015 0.000 2.106 242 N HA -0.215 4.528 4.740 0.004 0.000 0.188 242 N C 1.732 177.252 175.510 0.015 0.000 1.029 242 N CA 1.187 54.258 53.050 0.035 0.000 0.848 242 N CB 0.102 38.616 38.487 0.044 0.000 1.007 242 N HN 0.365 nan 8.380 nan 0.000 0.423 243 E N 0.194 120.394 120.200 -0.001 0.000 2.204 243 E HA -0.176 4.177 4.350 0.004 0.000 0.195 243 E C 1.724 178.320 176.600 -0.007 0.000 0.990 243 E CA 0.870 57.266 56.400 -0.006 0.000 0.821 243 E CB 0.094 29.786 29.700 -0.014 0.000 0.750 243 E HN 0.509 nan 8.360 nan 0.000 0.477 244 Q N -1.073 118.719 119.800 -0.013 0.000 2.432 244 Q HA 0.032 4.375 4.340 0.004 0.000 0.205 244 Q C 1.150 177.156 176.000 0.009 0.000 0.945 244 Q CA 0.526 56.325 55.803 -0.008 0.000 0.924 244 Q CB 0.722 29.448 28.738 -0.021 0.000 1.016 244 Q HN 0.405 nan 8.270 nan 0.000 0.503 245 G N 0.817 109.627 108.800 0.017 0.000 2.157 245 G HA2 -0.266 3.696 3.960 0.004 0.000 0.248 245 G HA3 -0.266 3.696 3.960 0.004 0.000 0.248 245 G C 0.572 175.497 174.900 0.043 0.000 0.979 245 G CA 0.273 45.392 45.100 0.030 0.000 0.650 245 G HN 0.368 nan 8.290 nan 0.000 0.529 246 L N 0.381 121.625 121.223 0.035 0.000 2.093 246 L HA 0.133 4.476 4.340 0.004 0.000 0.208 246 L C 2.755 179.658 176.870 0.055 0.000 1.085 246 L CA 2.426 57.288 54.840 0.037 0.000 0.755 246 L CB -0.764 41.307 42.059 0.020 0.000 0.904 246 L HN 0.486 nan 8.230 nan 0.000 0.435 247 L N -0.390 120.880 121.223 0.078 0.000 2.046 247 L HA -0.227 4.115 4.340 0.004 0.000 0.208 247 L C 2.275 179.267 176.870 0.204 0.000 1.077 247 L CA 1.320 56.252 54.840 0.152 0.000 0.747 247 L CB -0.699 41.483 42.059 0.204 0.000 0.896 247 L HN 0.241 nan 8.230 nan 0.000 0.432 248 D N -0.003 120.481 120.400 0.141 0.000 2.183 248 D HA -0.169 4.474 4.640 0.004 0.000 0.203 248 D C 2.095 178.486 176.300 0.152 0.000 0.969 248 D CA 0.954 55.034 54.000 0.134 0.000 0.842 248 D CB 0.047 40.896 40.800 0.083 0.000 0.957 248 D HN 0.265 nan 8.370 nan 0.000 0.484 249 K N 0.290 120.765 120.400 0.125 0.000 2.057 249 K HA -0.121 4.201 4.320 0.004 0.000 0.206 249 K C 1.956 178.656 176.600 0.166 0.000 1.050 249 K CA 0.520 56.877 56.287 0.117 0.000 0.935 249 K CB 0.026 32.572 32.500 0.076 0.000 0.715 249 K HN -0.056 nan 8.250 nan 0.000 0.439 250 L N 1.571 122.911 121.223 0.195 0.000 2.056 250 L HA -0.120 4.223 4.340 0.004 0.000 0.207 250 L C 2.304 179.550 176.870 0.626 0.000 1.078 250 L CA 1.688 56.710 54.840 0.303 0.000 0.749 250 L CB -0.700 41.338 42.059 -0.036 0.000 0.901 250 L HN 0.113 nan 8.230 nan 0.000 0.433 251 K N 0.006 120.753 120.400 0.579 0.000 2.026 251 K HA -0.217 4.106 4.320 0.004 0.000 0.208 251 K C 1.992 178.851 176.600 0.431 0.000 1.048 251 K CA 1.796 58.342 56.287 0.432 0.000 0.929 251 K CB -0.436 32.102 32.500 0.063 0.000 0.713 251 K HN 0.285 nan 8.250 nan 0.000 0.439 252 N N 0.505 119.414 118.700 0.349 0.000 2.120 252 N HA -0.199 4.544 4.740 0.004 0.000 0.188 252 N C 1.625 177.322 175.510 0.312 0.000 1.024 252 N CA 1.708 54.995 53.050 0.394 0.000 0.852 252 N CB -0.109 38.536 38.487 0.264 0.000 1.003 252 N HN 0.332 nan 8.380 nan 0.000 0.424 253 K N -0.753 119.766 120.400 0.200 0.000 2.002 253 K HA -0.149 4.174 4.320 0.004 0.000 0.209 253 K C 1.536 178.048 176.600 -0.147 0.000 1.048 253 K CA 1.636 57.896 56.287 -0.045 0.000 0.930 253 K CB -0.363 32.013 32.500 -0.208 0.000 0.714 253 K HN 0.308 nan 8.250 nan 0.000 0.438 254 W N -0.751 120.720 121.300 0.285 0.000 2.584 254 W HA 0.012 4.675 4.660 0.003 0.000 0.264 254 W C 1.913 178.469 176.519 0.063 0.000 1.264 254 W CA -0.307 57.138 57.345 0.167 0.000 1.306 254 W CB 0.036 29.583 29.460 0.145 0.000 1.110 254 W HN 0.236 nan 8.180 nan 0.000 0.606 255 W N -2.294 119.034 121.300 0.045 0.000 2.630 255 W HA -0.021 4.642 4.660 0.004 0.000 0.275 255 W C 1.315 177.544 176.519 -0.483 0.000 1.192 255 W CA 0.816 58.004 57.345 -0.262 0.000 1.410 255 W CB -0.481 28.579 29.460 -0.666 0.000 1.075 255 W HN -0.059 nan 8.180 nan 0.000 0.581 256 Y N -0.220 120.276 120.300 0.326 0.000 2.506 256 Y HA 0.037 4.590 4.550 0.004 0.000 0.287 256 Y C 2.078 178.028 175.900 0.083 0.000 1.147 256 Y CA 0.180 58.383 58.100 0.172 0.000 1.241 256 Y CB -1.068 37.482 38.460 0.150 0.000 1.279 256 Y HN -0.285 nan 8.280 nan 0.000 0.527 257 D N 0.907 121.418 120.400 0.185 0.000 2.149 257 D HA -0.137 4.505 4.640 0.004 0.000 0.198 257 D C 1.028 177.334 176.300 0.010 0.000 0.990 257 D CA 1.477 55.515 54.000 0.063 0.000 0.839 257 D CB -0.150 40.643 40.800 -0.012 0.000 0.948 257 D HN 0.313 nan 8.370 nan 0.000 0.460 258 K N 0.422 120.812 120.400 -0.016 0.000 2.446 258 K HA 0.227 4.549 4.320 0.004 0.000 0.203 258 K C 0.807 177.412 176.600 0.008 0.000 1.027 258 K CA -0.321 55.949 56.287 -0.028 0.000 1.166 258 K CB 0.959 33.418 32.500 -0.069 0.000 0.869 258 K HN -0.034 nan 8.250 nan 0.000 0.504 259 G N 0.937 109.759 108.800 0.035 0.000 2.503 259 G HA2 0.001 3.964 3.960 0.004 0.000 0.257 259 G HA3 0.001 3.964 3.960 0.004 0.000 0.257 259 G C 0.047 174.955 174.900 0.013 0.000 1.214 259 G CA -0.360 44.753 45.100 0.022 0.000 0.839 259 G HN 0.252 nan 8.290 nan 0.000 0.559 260 E N -0.269 119.922 120.200 -0.015 0.000 2.498 260 E HA 0.124 4.477 4.350 0.004 0.000 0.203 260 E C 0.273 176.875 176.600 0.004 0.000 1.013 260 E CA -0.244 56.150 56.400 -0.009 0.000 0.927 260 E CB 0.502 30.185 29.700 -0.029 0.000 1.012 260 E HN 0.377 nan 8.360 nan 0.000 0.482 261 c N 0.000 118.610 118.600 0.017 0.000 2.653 261 c HA 0.000 4.573 4.570 0.004 0.000 0.325 261 c CA 0.000 56.344 56.329 0.026 0.000 1.963 261 c CB 0.000 42.526 42.510 0.027 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568