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 1t40_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 S N 0.983 116.654 115.700 -0.049 0.000 2.527 2 S HA 0.184 4.672 4.470 0.030 0.000 0.222 2 S C 0.750 175.344 174.600 -0.010 0.000 0.985 2 S CA 0.665 58.828 58.200 -0.062 0.000 0.921 2 S CB -0.047 63.006 63.200 -0.245 0.000 0.772 2 S HN 0.697 nan 8.310 nan 0.000 0.529 3 R N -0.259 120.224 120.500 -0.029 0.000 2.795 3 R HA 0.630 4.988 4.340 0.030 0.000 0.275 3 R C -1.891 174.375 176.300 -0.056 0.000 0.981 3 R CA -0.903 55.168 56.100 -0.050 0.000 0.917 3 R CB 1.551 31.818 30.300 -0.055 0.000 1.202 3 R HN 0.217 nan 8.270 nan 0.000 0.469 4 L N 2.290 123.461 121.223 -0.087 0.000 2.334 4 L HA 0.432 4.790 4.340 0.030 0.000 0.276 4 L C -0.887 175.937 176.870 -0.076 0.000 1.014 4 L CA -0.690 54.105 54.840 -0.075 0.000 0.815 4 L CB 1.677 43.689 42.059 -0.078 0.000 1.268 4 L HN 0.512 nan 8.230 nan 0.000 0.428 5 L N 4.630 125.824 121.223 -0.048 0.000 2.319 5 L HA 0.240 4.597 4.340 0.030 0.000 0.280 5 L C -0.645 176.210 176.870 -0.025 0.000 1.099 5 L CA -0.459 54.362 54.840 -0.031 0.000 0.828 5 L CB 1.158 43.206 42.059 -0.019 0.000 1.150 5 L HN 0.529 nan 8.230 nan 0.000 0.442 6 L N 4.323 125.542 121.223 -0.007 0.000 2.387 6 L HA 0.233 4.591 4.340 0.030 0.000 0.266 6 L C 1.568 178.452 176.870 0.024 0.000 1.059 6 L CA 0.028 54.876 54.840 0.013 0.000 0.801 6 L CB 1.102 43.190 42.059 0.048 0.000 1.223 6 L HN 0.601 nan 8.230 nan 0.000 0.456 7 N N 0.363 119.083 118.700 0.032 0.000 2.571 7 N HA -0.134 4.624 4.740 0.030 0.000 0.189 7 N C 0.251 175.791 175.510 0.051 0.000 1.154 7 N CA 0.558 53.630 53.050 0.038 0.000 0.907 7 N CB -0.173 38.340 38.487 0.043 0.000 0.977 7 N HN 0.683 nan 8.380 nan 0.000 0.449 8 N N 0.130 118.860 118.700 0.051 0.000 2.280 8 N HA 0.068 4.826 4.740 0.030 0.000 0.192 8 N C 1.185 176.714 175.510 0.031 0.000 1.109 8 N CA 0.688 53.763 53.050 0.042 0.000 0.855 8 N CB 0.143 38.643 38.487 0.022 0.000 0.974 8 N HN 0.343 nan 8.380 nan 0.000 0.482 9 G N -0.905 107.914 108.800 0.031 0.000 2.195 9 G HA2 -0.189 3.789 3.960 0.030 0.000 0.246 9 G HA3 -0.189 3.789 3.960 0.030 0.000 0.246 9 G C 0.225 175.143 174.900 0.030 0.000 0.984 9 G CA 0.215 45.329 45.100 0.024 0.000 0.633 9 G HN 0.818 nan 8.290 nan 0.000 0.525 10 A N 0.072 122.924 122.820 0.052 0.000 2.286 10 A HA 0.721 5.059 4.320 0.030 0.000 0.286 10 A C 0.350 177.975 177.584 0.068 0.000 1.097 10 A CA -0.170 51.919 52.037 0.087 0.000 0.821 10 A CB 0.632 19.727 19.000 0.159 0.000 1.076 10 A HN 0.276 nan 8.150 nan 0.000 0.490 11 K N 1.278 121.715 120.400 0.062 0.000 2.235 11 K HA 0.402 4.740 4.320 0.030 0.000 0.266 11 K C -0.979 175.543 176.600 -0.130 0.000 0.980 11 K CA -0.132 56.142 56.287 -0.021 0.000 0.849 11 K CB 1.807 34.300 32.500 -0.011 0.000 1.098 11 K HN 0.790 nan 8.250 nan 0.000 0.445 12 M N 4.769 124.164 119.600 -0.341 0.000 2.205 12 M HA 0.306 4.804 4.480 0.030 0.000 0.344 12 M C -2.516 173.511 176.300 -0.455 0.000 1.085 12 M CA -1.941 52.859 55.300 -0.834 0.000 1.001 12 M CB 1.484 33.503 32.600 -0.969 0.000 1.626 12 M HN 0.155 nan 8.290 nan 0.000 0.442 13 P HA 0.012 nan 4.420 nan 0.000 0.264 13 P C 0.521 177.842 177.300 0.035 0.000 1.193 13 P CA 0.145 63.214 63.100 -0.052 0.000 0.763 13 P CB 0.125 31.889 31.700 0.106 0.000 0.810 14 I N 0.777 121.386 120.570 0.064 0.000 3.001 14 I HA 0.031 4.219 4.170 0.030 0.000 0.268 14 I C 0.355 176.545 176.117 0.122 0.000 1.267 14 I CA 0.979 62.323 61.300 0.073 0.000 1.472 14 I CB -0.184 37.840 38.000 0.040 0.000 1.089 14 I HN 0.099 nan 8.210 nan 0.000 0.468 15 L N 2.086 123.418 121.223 0.183 0.000 2.333 15 L HA 0.867 5.225 4.340 0.030 0.000 0.280 15 L C -0.110 176.882 176.870 0.204 0.000 1.004 15 L CA -0.260 54.665 54.840 0.142 0.000 0.820 15 L CB 1.276 43.381 42.059 0.077 0.000 1.247 15 L HN 0.133 nan 8.230 nan 0.000 0.416 16 G N 3.716 112.555 108.800 0.065 0.000 2.658 16 G HA2 0.569 4.547 3.960 0.030 0.000 0.292 16 G HA3 0.569 4.547 3.960 0.030 0.000 0.292 16 G C -2.047 172.941 174.900 0.146 0.000 1.320 16 G CA -0.755 44.268 45.100 -0.128 0.000 0.933 16 G HN 0.637 nan 8.290 nan 0.000 0.476 17 L N 1.180 122.472 121.223 0.116 0.000 2.272 17 L HA 0.749 5.107 4.340 0.030 0.000 0.289 17 L C 0.693 177.571 176.870 0.013 0.000 1.032 17 L CA -0.304 54.555 54.840 0.032 0.000 0.810 17 L CB 1.095 43.028 42.059 -0.210 0.000 1.205 17 L HN 0.661 nan 8.230 nan 0.000 0.422 18 G N 1.841 110.665 108.800 0.040 0.000 2.476 18 G HA2 0.429 4.407 3.960 0.030 0.000 0.269 18 G HA3 0.429 4.407 3.960 0.030 0.000 0.269 18 G C 0.393 175.323 174.900 0.050 0.000 1.195 18 G CA 0.277 45.422 45.100 0.075 0.000 0.843 18 G HN 0.810 nan 8.290 nan 0.000 0.545 19 T N -2.650 111.959 114.554 0.092 0.000 3.111 19 T HA 0.067 4.435 4.350 0.030 0.000 0.284 19 T C 0.094 174.762 174.700 -0.054 0.000 0.983 19 T CA -0.528 61.608 62.100 0.060 0.000 0.900 19 T CB -0.073 68.890 68.868 0.159 0.000 1.132 19 T HN 0.452 nan 8.240 nan 0.000 0.531 20 W N 3.644 124.625 121.300 -0.532 0.000 2.303 20 W HA 0.462 5.142 4.660 0.034 0.000 0.318 20 W C 0.512 176.790 176.519 -0.401 0.000 1.362 20 W CA -0.610 56.181 57.345 -0.924 0.000 1.234 20 W CB 0.097 28.894 29.460 -1.106 0.000 1.248 20 W HN 0.389 nan 8.180 nan 0.000 0.546 21 K N 2.215 122.319 120.400 -0.493 0.000 3.548 21 K HA -0.172 4.166 4.320 0.030 0.000 0.296 21 K C 0.170 176.611 176.600 -0.266 0.000 1.324 21 K CA 1.010 56.987 56.287 -0.517 0.000 0.976 21 K CB -1.793 30.184 32.500 -0.872 0.000 1.294 21 K HN 0.387 nan 8.250 nan 0.000 0.464 22 S N 2.495 118.096 115.700 -0.165 0.000 2.455 22 S HA 0.242 4.730 4.470 0.030 0.000 0.278 22 S C -2.217 172.350 174.600 -0.053 0.000 1.216 22 S CA -0.940 57.201 58.200 -0.099 0.000 1.055 22 S CB 0.736 63.900 63.200 -0.061 0.000 0.939 22 S HN -0.004 nan 8.310 nan 0.000 0.494 23 P HA 0.100 nan 4.420 nan 0.000 0.266 23 P C -1.944 175.352 177.300 -0.007 0.000 1.195 23 P CA -1.152 61.931 63.100 -0.028 0.000 0.768 23 P CB -0.018 31.660 31.700 -0.036 0.000 0.838 24 P HA -0.147 nan 4.420 nan 0.000 0.216 24 P C 1.362 178.667 177.300 0.008 0.000 1.150 24 P CA 1.842 64.953 63.100 0.019 0.000 0.843 24 P CB -0.309 31.408 31.700 0.027 0.000 0.787 25 G N -1.363 107.437 108.800 0.001 0.000 2.920 25 G HA2 -0.115 3.863 3.960 0.030 0.000 0.208 25 G HA3 -0.115 3.863 3.960 0.030 0.000 0.208 25 G C 1.255 176.149 174.900 -0.010 0.000 1.159 25 G CA 0.230 45.328 45.100 -0.004 0.000 0.784 25 G HN 0.317 nan 8.290 nan 0.000 0.535 26 Q N -1.331 118.460 119.800 -0.015 0.000 2.313 26 Q HA 0.199 4.556 4.340 0.030 0.000 0.263 26 Q C 2.160 178.145 176.000 -0.025 0.000 0.820 26 Q CA -0.155 55.634 55.803 -0.023 0.000 0.974 26 Q CB 0.590 29.309 28.738 -0.032 0.000 1.156 26 Q HN 0.209 nan 8.270 nan 0.000 0.517 27 V N 0.857 120.760 119.914 -0.019 0.000 2.594 27 V HA -0.237 3.901 4.120 0.030 0.000 0.253 27 V C 1.776 177.861 176.094 -0.016 0.000 1.069 27 V CA 2.351 64.641 62.300 -0.017 0.000 1.082 27 V CB -0.180 31.645 31.823 0.003 0.000 0.680 27 V HN 0.426 nan 8.190 nan 0.000 0.469 28 T N -0.422 114.126 114.554 -0.010 0.000 2.737 28 T HA -0.199 4.169 4.350 0.030 0.000 0.265 28 T C 1.821 176.508 174.700 -0.021 0.000 1.038 28 T CA 1.771 63.864 62.100 -0.011 0.000 1.144 28 T CB -0.241 68.624 68.868 -0.005 0.000 0.866 28 T HN 0.632 nan 8.240 nan 0.000 0.434 29 E N 0.814 121.000 120.200 -0.023 0.000 2.106 29 E HA -0.112 4.256 4.350 0.030 0.000 0.192 29 E C 2.434 179.009 176.600 -0.043 0.000 0.984 29 E CA 0.960 57.344 56.400 -0.028 0.000 0.806 29 E CB -0.157 29.529 29.700 -0.024 0.000 0.750 29 E HN 0.454 nan 8.360 nan 0.000 0.458 30 A N 0.597 123.387 122.820 -0.051 0.000 1.877 30 A HA -0.148 4.190 4.320 0.030 0.000 0.216 30 A C 2.397 179.917 177.584 -0.107 0.000 1.186 30 A CA 1.537 53.527 52.037 -0.078 0.000 0.620 30 A CB -0.649 18.304 19.000 -0.079 0.000 0.822 30 A HN 0.214 nan 8.150 nan 0.000 0.443 31 V N 0.129 119.994 119.914 -0.082 0.000 2.453 31 V HA -0.217 3.921 4.120 0.030 0.000 0.247 31 V C 2.410 178.462 176.094 -0.070 0.000 1.048 31 V CA 2.084 64.333 62.300 -0.085 0.000 1.049 31 V CB -0.614 31.184 31.823 -0.041 0.000 0.672 31 V HN 0.502 nan 8.190 nan 0.000 0.457 32 K N -0.151 120.220 120.400 -0.050 0.000 2.026 32 K HA -0.118 4.220 4.320 0.030 0.000 0.208 32 K C 2.133 178.706 176.600 -0.044 0.000 1.048 32 K CA 1.356 57.621 56.287 -0.036 0.000 0.929 32 K CB -0.412 32.073 32.500 -0.026 0.000 0.713 32 K HN 0.336 nan 8.250 nan 0.000 0.439 33 V N 1.499 121.380 119.914 -0.055 0.000 2.358 33 V HA -0.246 3.892 4.120 0.030 0.000 0.246 33 V C 2.403 178.454 176.094 -0.071 0.000 1.047 33 V CA 1.943 64.211 62.300 -0.052 0.000 1.035 33 V CB -0.648 31.146 31.823 -0.049 0.000 0.658 33 V HN 0.342 nan 8.190 nan 0.000 0.452 34 A N 0.022 122.756 122.820 -0.144 0.000 1.883 34 A HA -0.221 4.117 4.320 0.030 0.000 0.217 34 A C 2.184 179.744 177.584 -0.040 0.000 1.186 34 A CA 2.152 54.044 52.037 -0.241 0.000 0.624 34 A CB -0.589 18.081 19.000 -0.550 0.000 0.822 34 A HN 0.500 nan 8.150 nan 0.000 0.444 35 I N -0.216 120.332 120.570 -0.036 0.000 2.226 35 I HA -0.240 3.947 4.170 0.030 0.000 0.245 35 I C 1.815 177.918 176.117 -0.024 0.000 1.100 35 I CA 1.488 62.788 61.300 -0.000 0.000 1.374 35 I CB -0.459 37.542 38.000 0.002 0.000 1.057 35 I HN 0.257 nan 8.210 nan 0.000 0.413 36 D N 0.322 120.704 120.400 -0.030 0.000 2.144 36 D HA -0.135 4.523 4.640 0.030 0.000 0.199 36 D C 2.187 178.457 176.300 -0.050 0.000 0.984 36 D CA 1.084 55.066 54.000 -0.029 0.000 0.834 36 D CB -0.143 40.645 40.800 -0.021 0.000 0.955 36 D HN 0.137 nan 8.370 nan 0.000 0.465 37 V N -0.847 119.026 119.914 -0.069 0.000 3.306 37 V HA 0.143 4.281 4.120 0.030 0.000 0.264 37 V C 1.774 177.635 176.094 -0.389 0.000 1.149 37 V CA 1.335 63.558 62.300 -0.128 0.000 1.143 37 V CB 0.449 32.247 31.823 -0.042 0.000 0.767 37 V HN 0.460 nan 8.190 nan 0.000 0.476 38 G N -2.005 106.567 108.800 -0.380 0.000 2.367 38 G HA2 -0.194 3.783 3.960 0.030 0.000 0.181 38 G HA3 -0.194 3.783 3.960 0.030 0.000 0.181 38 G C -0.049 174.570 174.900 -0.467 0.000 1.000 38 G CA -0.411 44.372 45.100 -0.528 0.000 0.693 38 G HN 0.344 nan 8.290 nan 0.000 0.480 39 Y N 1.186 121.175 120.300 -0.519 0.000 2.610 39 Y HA 0.500 5.068 4.550 0.029 0.000 0.332 39 Y C 1.744 177.667 175.900 0.038 0.000 1.201 39 Y CA 0.376 58.426 58.100 -0.084 0.000 1.465 39 Y CB 0.649 39.092 38.460 -0.027 0.000 1.283 39 Y HN 0.006 nan 8.280 nan 0.000 0.563 40 R N 0.921 121.606 120.500 0.307 0.000 2.541 40 R HA 0.066 4.424 4.340 0.030 0.000 0.332 40 R C -0.735 175.773 176.300 0.346 0.000 0.951 40 R CA -0.089 56.161 56.100 0.251 0.000 1.136 40 R CB 0.102 30.520 30.300 0.196 0.000 1.449 40 R HN 0.774 nan 8.270 nan 0.000 0.531 41 H N 0.714 119.947 119.070 0.273 0.000 2.658 41 H HA 0.426 5.000 4.556 0.029 0.000 0.337 41 H C -0.946 174.542 175.328 0.267 0.000 1.009 41 H CA -0.631 55.590 56.048 0.289 0.000 1.231 41 H CB 1.138 31.042 29.762 0.237 0.000 1.508 41 H HN -0.189 nan 8.280 nan 0.000 0.517 42 I N 4.398 125.243 120.570 0.457 0.000 2.436 42 I HA 0.114 4.302 4.170 0.030 0.000 0.289 42 I C -0.399 175.881 176.117 0.272 0.000 1.010 42 I CA -0.601 60.837 61.300 0.230 0.000 1.098 42 I CB 1.468 39.559 38.000 0.152 0.000 1.266 42 I HN 0.731 nan 8.210 nan 0.000 0.434 43 D N 5.272 125.775 120.400 0.171 0.000 2.274 43 D HA 0.554 5.212 4.640 0.030 0.000 0.239 43 D C -0.708 175.733 176.300 0.234 0.000 1.104 43 D CA 0.100 54.232 54.000 0.220 0.000 0.840 43 D CB 0.989 41.903 40.800 0.189 0.000 1.100 43 D HN 0.545 nan 8.370 nan 0.000 0.477 44 C N 2.600 122.014 119.300 0.189 0.000 3.028 44 C HA 1.060 5.538 4.460 0.030 0.000 0.338 44 C C -0.445 174.491 174.990 -0.090 0.000 1.366 44 C CA -0.710 58.408 59.018 0.167 0.000 1.610 44 C CB 0.882 28.693 27.740 0.117 0.000 2.063 44 C HN 0.798 nan 8.230 nan 0.000 0.463 45 A N -1.036 121.604 122.820 -0.299 0.000 2.582 45 A HA 0.566 4.904 4.320 0.030 0.000 0.297 45 A C -0.163 177.245 177.584 -0.294 0.000 1.059 45 A CA -0.216 51.506 52.037 -0.525 0.000 0.705 45 A CB 0.070 18.277 19.000 -1.322 0.000 1.279 45 A HN 1.104 nan 8.150 nan 0.000 0.404 46 H N 1.696 120.665 119.070 -0.168 0.000 2.387 46 H HA -0.088 4.486 4.556 0.030 0.000 0.299 46 H C 1.544 176.751 175.328 -0.202 0.000 1.090 46 H CA 3.026 59.023 56.048 -0.085 0.000 1.332 46 H CB 0.332 30.095 29.762 0.000 0.000 1.386 46 H HN 0.488 nan 8.280 nan 0.000 0.516 47 V N 0.240 119.815 119.914 -0.566 0.000 2.913 47 V HA -0.199 3.939 4.120 0.030 0.000 0.260 47 V C 1.172 177.071 176.094 -0.325 0.000 1.098 47 V CA 1.249 62.939 62.300 -1.016 0.000 1.121 47 V CB -0.819 30.088 31.823 -1.527 0.000 0.714 47 V HN 0.516 nan 8.190 nan 0.000 0.487 48 Y N 0.188 120.400 120.300 -0.146 0.000 2.561 48 Y HA 0.103 4.672 4.550 0.032 0.000 0.291 48 Y C 1.775 177.708 175.900 0.054 0.000 1.141 48 Y CA -0.229 57.904 58.100 0.055 0.000 1.303 48 Y CB -0.917 37.627 38.460 0.139 0.000 1.015 48 Y HN 0.465 nan 8.280 nan 0.000 0.547 49 Q N 0.286 120.155 119.800 0.116 0.000 2.480 49 Q HA -0.300 4.058 4.340 0.030 0.000 0.265 49 Q C 0.094 176.161 176.000 0.112 0.000 1.072 49 Q CA 1.062 56.923 55.803 0.097 0.000 1.018 49 Q CB -2.260 26.566 28.738 0.147 0.000 1.433 49 Q HN 0.885 nan 8.270 nan 0.000 0.513 50 N N -2.478 116.302 118.700 0.132 0.000 2.232 50 N HA 0.126 4.884 4.740 0.030 0.000 0.240 50 N C 0.472 176.044 175.510 0.103 0.000 1.307 50 N CA -0.423 52.693 53.050 0.110 0.000 0.859 50 N CB 0.504 39.058 38.487 0.112 0.000 1.260 50 N HN 0.104 nan 8.380 nan 0.000 0.501 51 E N 1.137 121.401 120.200 0.105 0.000 2.153 51 E HA -0.184 4.184 4.350 0.030 0.000 0.194 51 E C 1.207 177.846 176.600 0.065 0.000 0.988 51 E CA 0.917 57.371 56.400 0.090 0.000 0.811 51 E CB -0.018 29.741 29.700 0.098 0.000 0.746 51 E HN 0.368 nan 8.360 nan 0.000 0.466 52 N N 1.231 119.969 118.700 0.064 0.000 2.120 52 N HA -0.179 4.579 4.740 0.030 0.000 0.188 52 N C 1.476 177.006 175.510 0.034 0.000 1.024 52 N CA 1.376 54.453 53.050 0.045 0.000 0.852 52 N CB 0.090 38.606 38.487 0.047 0.000 1.003 52 N HN 0.026 nan 8.380 nan 0.000 0.424 53 E N -0.633 119.590 120.200 0.038 0.000 2.106 53 E HA -0.039 4.329 4.350 0.030 0.000 0.192 53 E C 2.008 178.622 176.600 0.023 0.000 0.984 53 E CA 0.566 56.982 56.400 0.027 0.000 0.806 53 E CB -0.174 29.544 29.700 0.029 0.000 0.750 53 E HN 0.119 nan 8.360 nan 0.000 0.458 54 V N 0.343 120.278 119.914 0.034 0.000 2.358 54 V HA -0.179 3.959 4.120 0.030 0.000 0.246 54 V C 2.207 178.311 176.094 0.017 0.000 1.047 54 V CA 1.979 64.297 62.300 0.030 0.000 1.035 54 V CB -0.925 30.929 31.823 0.053 0.000 0.658 54 V HN 0.447 nan 8.190 nan 0.000 0.452 55 G N -0.359 108.451 108.800 0.015 0.000 2.422 55 G HA2 -0.196 3.782 3.960 0.030 0.000 0.218 55 G HA3 -0.196 3.782 3.960 0.030 0.000 0.218 55 G C 1.659 176.557 174.900 -0.003 0.000 1.146 55 G CA 1.168 46.268 45.100 -0.000 0.000 0.769 55 G HN 0.388 nan 8.290 nan 0.000 0.547 56 V N 1.498 121.413 119.914 0.002 0.000 2.343 56 V HA -0.160 3.978 4.120 0.030 0.000 0.247 56 V C 3.312 179.404 176.094 -0.004 0.000 1.051 56 V CA 2.051 64.350 62.300 -0.000 0.000 1.036 56 V CB -0.859 30.966 31.823 0.003 0.000 0.654 56 V HN 0.481 nan 8.190 nan 0.000 0.451 57 A N -0.045 122.772 122.820 -0.004 0.000 1.877 57 A HA -0.176 4.161 4.320 0.030 0.000 0.216 57 A C 2.185 179.764 177.584 -0.008 0.000 1.186 57 A CA 1.978 54.010 52.037 -0.008 0.000 0.620 57 A CB -0.553 18.440 19.000 -0.010 0.000 0.822 57 A HN 0.494 nan 8.150 nan 0.000 0.443 58 I N -0.688 119.878 120.570 -0.008 0.000 2.163 58 I HA -0.296 3.892 4.170 0.030 0.000 0.243 58 I C 2.804 178.912 176.117 -0.015 0.000 1.085 58 I CA 1.356 62.650 61.300 -0.011 0.000 1.347 58 I CB -0.367 37.622 38.000 -0.018 0.000 1.044 58 I HN 0.317 nan 8.210 nan 0.000 0.408 59 Q N 0.526 120.316 119.800 -0.016 0.000 2.084 59 Q HA -0.245 4.113 4.340 0.030 0.000 0.202 59 Q C 2.094 178.087 176.000 -0.010 0.000 0.978 59 Q CA 1.646 57.440 55.803 -0.016 0.000 0.844 59 Q CB -0.300 28.430 28.738 -0.015 0.000 0.898 59 Q HN 0.545 nan 8.270 nan 0.000 0.426 60 E N -0.087 120.108 120.200 -0.008 0.000 2.077 60 E HA -0.161 4.207 4.350 0.030 0.000 0.193 60 E C 1.854 178.450 176.600 -0.006 0.000 0.989 60 E CA 0.821 57.217 56.400 -0.006 0.000 0.800 60 E CB 0.236 29.932 29.700 -0.006 0.000 0.746 60 E HN 0.051 nan 8.360 nan 0.000 0.452 61 K N 0.237 120.634 120.400 -0.006 0.000 2.155 61 K HA -0.052 4.286 4.320 0.030 0.000 0.203 61 K C 2.128 178.727 176.600 -0.002 0.000 1.052 61 K CA 0.572 56.857 56.287 -0.004 0.000 0.948 61 K CB -0.177 32.321 32.500 -0.003 0.000 0.728 61 K HN 0.215 nan 8.250 nan 0.000 0.448 62 L N 0.407 121.628 121.223 -0.004 0.000 2.027 62 L HA -0.089 4.269 4.340 0.030 0.000 0.206 62 L C 2.799 179.668 176.870 -0.002 0.000 1.074 62 L CA 1.133 55.971 54.840 -0.003 0.000 0.745 62 L CB -0.355 41.698 42.059 -0.010 0.000 0.898 62 L HN 0.158 nan 8.230 nan 0.000 0.433 63 R N 0.624 121.122 120.500 -0.004 0.000 2.081 63 R HA -0.195 4.163 4.340 0.030 0.000 0.235 63 R C 1.908 178.207 176.300 -0.001 0.000 1.131 63 R CA 1.651 57.749 56.100 -0.003 0.000 0.960 63 R CB -0.130 30.168 30.300 -0.004 0.000 0.856 63 R HN 0.408 nan 8.270 nan 0.000 0.436 64 E N 0.235 120.435 120.200 -0.001 0.000 2.409 64 E HA -0.152 4.216 4.350 0.030 0.000 0.198 64 E C 0.053 176.654 176.600 0.001 0.000 1.024 64 E CA 0.311 56.710 56.400 -0.001 0.000 0.861 64 E CB 0.184 29.883 29.700 -0.002 0.000 0.788 64 E HN 0.321 nan 8.360 nan 0.000 0.521 65 Q N -1.216 118.585 119.800 0.002 0.000 2.502 65 Q HA -0.191 4.167 4.340 0.030 0.000 0.273 65 Q C 0.626 176.628 176.000 0.005 0.000 1.127 65 Q CA 0.082 55.887 55.803 0.004 0.000 0.952 65 Q CB -1.392 27.349 28.738 0.004 0.000 1.333 65 Q HN 0.157 nan 8.270 nan 0.000 0.494 66 V N -1.343 118.574 119.914 0.004 0.000 2.788 66 V HA -0.010 4.128 4.120 0.030 0.000 0.251 66 V C 0.869 176.968 176.094 0.008 0.000 1.068 66 V CA 1.500 63.803 62.300 0.004 0.000 1.090 66 V CB 0.528 32.352 31.823 0.001 0.000 0.710 66 V HN 0.385 nan 8.190 nan 0.000 0.467 67 V N -3.604 116.316 119.914 0.011 0.000 3.216 67 V HA 0.577 4.715 4.120 0.030 0.000 0.302 67 V C -1.011 175.093 176.094 0.018 0.000 1.286 67 V CA -1.397 60.914 62.300 0.018 0.000 1.048 67 V CB 2.198 34.036 31.823 0.025 0.000 1.081 67 V HN 0.046 nan 8.190 nan 0.000 0.442 68 K N 0.303 120.717 120.400 0.024 0.000 2.166 68 K HA 0.550 4.887 4.320 0.030 0.000 0.245 68 K C 0.637 177.255 176.600 0.030 0.000 0.967 68 K CA -0.987 55.315 56.287 0.025 0.000 0.863 68 K CB 2.140 34.657 32.500 0.029 0.000 1.107 68 K HN 0.754 nan 8.250 nan 0.000 0.436 69 R N 1.999 122.516 120.500 0.029 0.000 2.091 69 R HA -0.162 4.196 4.340 0.030 0.000 0.238 69 R C 1.608 177.946 176.300 0.063 0.000 1.136 69 R CA 2.060 58.173 56.100 0.022 0.000 0.959 69 R CB -0.203 30.111 30.300 0.023 0.000 0.856 69 R HN 0.719 nan 8.270 nan 0.000 0.437 70 E N 0.468 120.723 120.200 0.093 0.000 2.333 70 E HA -0.199 4.168 4.350 0.030 0.000 0.198 70 E C 0.938 177.598 176.600 0.101 0.000 1.007 70 E CA 1.282 57.751 56.400 0.114 0.000 0.845 70 E CB -0.192 29.558 29.700 0.084 0.000 0.766 70 E HN 0.615 nan 8.360 nan 0.000 0.507 71 E N 0.569 120.818 120.200 0.081 0.000 2.385 71 E HA 0.140 4.508 4.350 0.030 0.000 0.194 71 E C 0.518 177.186 176.600 0.114 0.000 1.013 71 E CA -0.040 56.412 56.400 0.086 0.000 0.866 71 E CB 0.253 29.991 29.700 0.063 0.000 0.832 71 E HN 0.217 nan 8.360 nan 0.000 0.500 72 L N 0.674 121.957 121.223 0.101 0.000 2.357 72 L HA 0.334 4.692 4.340 0.030 0.000 0.273 72 L C -0.523 176.438 176.870 0.152 0.000 1.080 72 L CA -0.671 54.240 54.840 0.119 0.000 0.803 72 L CB 0.816 42.906 42.059 0.051 0.000 1.174 72 L HN -0.045 nan 8.230 nan 0.000 0.443 73 F N 3.929 123.909 119.950 0.051 0.000 2.532 73 F HA 0.466 5.011 4.527 0.029 0.000 0.365 73 F C -0.552 175.273 175.800 0.043 0.000 1.112 73 F CA -0.667 57.339 58.000 0.010 0.000 1.082 73 F CB 0.659 39.619 39.000 -0.067 0.000 1.319 73 F HN 0.096 nan 8.300 nan 0.000 0.457 74 I N 6.567 127.044 120.570 -0.155 0.000 2.359 74 I HA 0.414 4.601 4.170 0.030 0.000 0.294 74 I C -0.416 175.655 176.117 -0.078 0.000 0.987 74 I CA -0.933 60.344 61.300 -0.038 0.000 1.225 74 I CB 1.246 39.183 38.000 -0.106 0.000 1.366 74 I HN 0.132 nan 8.210 nan 0.000 0.466 75 V N 5.075 125.053 119.914 0.107 0.000 2.540 75 V HA 0.635 4.773 4.120 0.030 0.000 0.302 75 V C 0.072 176.233 176.094 0.112 0.000 1.035 75 V CA -0.403 61.971 62.300 0.124 0.000 0.873 75 V CB 1.934 33.919 31.823 0.270 0.000 0.992 75 V HN 0.890 nan 8.190 nan 0.000 0.428 76 S N 3.549 119.325 115.700 0.127 0.000 2.697 76 S HA 0.790 5.278 4.470 0.030 0.000 0.289 76 S C -1.380 173.266 174.600 0.076 0.000 1.149 76 S CA -0.817 57.457 58.200 0.123 0.000 0.850 76 S CB 2.019 65.326 63.200 0.179 0.000 1.151 76 S HN 0.732 nan 8.310 nan 0.000 0.491 77 K N 1.101 121.470 120.400 -0.053 0.000 2.469 77 K HA 0.481 4.819 4.320 0.030 0.000 0.254 77 K C -1.608 174.886 176.600 -0.177 0.000 0.939 77 K CA -0.845 55.260 56.287 -0.302 0.000 0.812 77 K CB 1.924 34.130 32.500 -0.490 0.000 1.301 77 K HN 0.437 nan 8.250 nan 0.000 0.433 78 L N 3.003 123.980 121.223 -0.411 0.000 2.313 78 L HA 0.241 4.599 4.340 0.030 0.000 0.282 78 L C -0.279 176.749 176.870 0.263 0.000 1.092 78 L CA -0.057 54.736 54.840 -0.078 0.000 0.831 78 L CB 0.278 42.192 42.059 -0.242 0.000 1.159 78 L HN 0.652 nan 8.230 nan 0.000 0.442 79 W N 5.799 127.240 121.300 0.236 0.000 2.126 79 W HA 0.080 4.765 4.660 0.041 0.000 0.346 79 W C 0.883 177.478 176.519 0.127 0.000 1.279 79 W CA -0.932 56.523 57.345 0.182 0.000 1.259 79 W CB 1.242 30.804 29.460 0.169 0.000 1.133 79 W HN 0.690 nan 8.180 nan 0.000 0.592 80 C N 1.321 119.677 119.300 -1.573 0.000 2.410 80 C HA -0.206 4.272 4.460 0.030 0.000 0.281 80 C C 2.457 176.869 174.990 -0.963 0.000 1.318 80 C CA 1.772 59.838 59.018 -1.587 0.000 1.776 80 C CB -1.931 24.194 27.740 -2.692 0.000 1.942 80 C HN 0.744 nan 8.230 nan 0.000 0.508 81 T N -3.350 110.837 114.554 -0.611 0.000 3.148 81 T HA 0.017 4.385 4.350 0.030 0.000 0.253 81 T C 0.495 174.935 174.700 -0.434 0.000 1.134 81 T CA 0.675 62.552 62.100 -0.371 0.000 1.051 81 T CB -0.514 68.205 68.868 -0.247 0.000 0.959 81 T HN 0.618 nan 8.240 nan 0.000 0.525 82 Y N -0.307 120.044 120.300 0.084 0.000 2.716 82 Y HA 0.424 4.991 4.550 0.028 0.000 0.260 82 Y C 1.669 177.670 175.900 0.168 0.000 1.141 82 Y CA -1.428 56.752 58.100 0.133 0.000 1.168 82 Y CB -0.447 38.099 38.460 0.144 0.000 1.189 82 Y HN 0.400 nan 8.280 nan 0.000 0.549 83 H N -0.332 118.762 119.070 0.040 0.000 2.524 83 H HA -0.011 4.555 4.556 0.017 0.000 0.282 83 H C 0.248 175.608 175.328 0.054 0.000 1.016 83 H CA 0.183 56.248 56.048 0.028 0.000 1.270 83 H CB 0.514 30.256 29.762 -0.032 0.000 1.394 83 H HN 0.300 nan 8.280 nan 0.000 0.568 84 E N 1.167 121.472 120.200 0.175 0.000 2.414 84 E HA -0.047 4.321 4.350 0.030 0.000 0.263 84 E C 1.033 177.692 176.600 0.098 0.000 1.000 84 E CA 0.049 56.520 56.400 0.117 0.000 0.914 84 E CB 0.819 30.578 29.700 0.098 0.000 0.948 84 E HN 0.145 nan 8.360 nan 0.000 0.444 85 K N 1.743 122.185 120.400 0.071 0.000 2.089 85 K HA -0.197 4.140 4.320 0.030 0.000 0.210 85 K C 1.712 178.341 176.600 0.049 0.000 1.048 85 K CA 1.685 58.002 56.287 0.051 0.000 0.926 85 K CB -0.172 32.352 32.500 0.040 0.000 0.714 85 K HN 0.674 nan 8.250 nan 0.000 0.448 86 G N -0.424 108.409 108.800 0.056 0.000 2.744 86 G HA2 -0.063 3.915 3.960 0.030 0.000 0.211 86 G HA3 -0.063 3.915 3.960 0.030 0.000 0.211 86 G C 1.089 176.030 174.900 0.068 0.000 1.143 86 G CA 0.167 45.298 45.100 0.051 0.000 0.788 86 G HN 0.146 nan 8.290 nan 0.000 0.534 87 L N -0.142 121.143 121.223 0.103 0.000 2.590 87 L HA 0.152 4.510 4.340 0.030 0.000 0.227 87 L C 2.487 179.435 176.870 0.129 0.000 1.099 87 L CA -0.156 54.776 54.840 0.153 0.000 0.872 87 L CB 0.238 42.453 42.059 0.260 0.000 1.088 87 L HN -0.009 nan 8.230 nan 0.000 0.479 88 V N 0.702 120.675 119.914 0.100 0.000 2.287 88 V HA -0.328 3.810 4.120 0.030 0.000 0.248 88 V C 2.614 178.723 176.094 0.024 0.000 1.053 88 V CA 2.018 64.365 62.300 0.078 0.000 1.027 88 V CB -0.442 31.411 31.823 0.050 0.000 0.646 88 V HN 0.435 nan 8.190 nan 0.000 0.447 89 K N 0.070 120.466 120.400 -0.005 0.000 2.026 89 K HA -0.156 4.182 4.320 0.030 0.000 0.208 89 K C 2.177 178.730 176.600 -0.079 0.000 1.048 89 K CA 1.654 57.911 56.287 -0.049 0.000 0.929 89 K CB -0.627 31.848 32.500 -0.041 0.000 0.713 89 K HN 0.509 nan 8.250 nan 0.000 0.439 90 G N 0.322 109.087 108.800 -0.059 0.000 2.422 90 G HA2 -0.251 3.727 3.960 0.030 0.000 0.218 90 G HA3 -0.251 3.727 3.960 0.030 0.000 0.218 90 G C 1.526 176.319 174.900 -0.178 0.000 1.146 90 G CA 0.940 45.989 45.100 -0.085 0.000 0.769 90 G HN 0.440 nan 8.290 nan 0.000 0.547 91 A N -0.182 122.491 122.820 -0.245 0.000 1.898 91 A HA -0.082 4.256 4.320 0.030 0.000 0.216 91 A C 2.565 179.981 177.584 -0.280 0.000 1.181 91 A CA 1.734 53.492 52.037 -0.464 0.000 0.620 91 A CB -1.142 17.518 19.000 -0.566 0.000 0.819 91 A HN 0.494 nan 8.150 nan 0.000 0.442 92 C N -0.602 118.578 119.300 -0.200 0.000 2.440 92 C HA -0.098 4.380 4.460 0.030 0.000 0.278 92 C C 2.758 177.567 174.990 -0.301 0.000 1.295 92 C CA 1.515 60.308 59.018 -0.375 0.000 1.738 92 C CB -1.397 26.048 27.740 -0.492 0.000 1.987 92 C HN 0.682 nan 8.230 nan 0.000 0.492 93 Q N 0.224 119.897 119.800 -0.213 0.000 2.119 93 Q HA -0.204 4.154 4.340 0.030 0.000 0.201 93 Q C 2.194 178.109 176.000 -0.141 0.000 0.972 93 Q CA 1.748 57.456 55.803 -0.159 0.000 0.847 93 Q CB -0.154 28.515 28.738 -0.115 0.000 0.903 93 Q HN 0.576 nan 8.270 nan 0.000 0.433 94 K N 0.369 120.671 120.400 -0.163 0.000 2.057 94 K HA -0.106 4.232 4.320 0.030 0.000 0.207 94 K C 1.901 178.440 176.600 -0.101 0.000 1.049 94 K CA 1.857 58.063 56.287 -0.136 0.000 0.931 94 K CB -0.551 31.820 32.500 -0.217 0.000 0.714 94 K HN 0.001 nan 8.250 nan 0.000 0.440 95 T N 1.127 115.603 114.554 -0.131 0.000 2.777 95 T HA -0.033 4.334 4.350 0.030 0.000 0.266 95 T C 1.651 176.302 174.700 -0.082 0.000 1.040 95 T CA 1.430 63.491 62.100 -0.065 0.000 1.141 95 T CB -0.178 68.654 68.868 -0.060 0.000 0.868 95 T HN 0.133 nan 8.240 nan 0.000 0.444 96 L N 0.594 121.737 121.223 -0.134 0.000 2.083 96 L HA -0.100 4.258 4.340 0.030 0.000 0.209 96 L C 2.838 179.658 176.870 -0.083 0.000 1.083 96 L CA 1.006 55.771 54.840 -0.126 0.000 0.752 96 L CB -0.514 41.458 42.059 -0.145 0.000 0.899 96 L HN 0.271 nan 8.230 nan 0.000 0.433 97 S N -0.337 115.323 115.700 -0.067 0.000 2.356 97 S HA -0.198 4.290 4.470 0.030 0.000 0.223 97 S C 1.627 176.215 174.600 -0.021 0.000 1.032 97 S CA 1.608 59.784 58.200 -0.041 0.000 1.005 97 S CB -0.149 63.030 63.200 -0.034 0.000 0.867 97 S HN 0.395 nan 8.310 nan 0.000 0.449 98 D N 1.218 121.614 120.400 -0.006 0.000 2.117 98 D HA -0.020 4.638 4.640 0.030 0.000 0.197 98 D C 1.834 178.137 176.300 0.005 0.000 0.987 98 D CA 0.940 54.951 54.000 0.019 0.000 0.829 98 D CB -0.382 40.453 40.800 0.058 0.000 0.961 98 D HN 0.387 nan 8.370 nan 0.000 0.460 99 L N -0.181 121.034 121.223 -0.013 0.000 2.376 99 L HA 0.001 4.359 4.340 0.030 0.000 0.219 99 L C 0.365 177.210 176.870 -0.043 0.000 1.133 99 L CA 0.316 55.140 54.840 -0.026 0.000 0.816 99 L CB -0.270 41.761 42.059 -0.047 0.000 0.933 99 L HN 0.006 nan 8.230 nan 0.000 0.449 100 K N 0.524 120.897 120.400 -0.045 0.000 3.162 100 K HA -0.153 4.185 4.320 0.030 0.000 0.268 100 K C -0.853 175.706 176.600 -0.070 0.000 1.062 100 K CA 0.331 56.590 56.287 -0.046 0.000 0.769 100 K CB -1.585 30.896 32.500 -0.031 0.000 1.274 100 K HN 0.226 nan 8.250 nan 0.000 0.478 101 L N -0.479 120.685 121.223 -0.097 0.000 2.333 101 L HA 0.381 4.739 4.340 0.030 0.000 0.263 101 L C 0.840 177.640 176.870 -0.116 0.000 1.014 101 L CA -0.918 53.836 54.840 -0.143 0.000 0.820 101 L CB 1.563 43.481 42.059 -0.234 0.000 1.352 101 L HN 0.122 nan 8.230 nan 0.000 0.421 102 D N -1.233 119.114 120.400 -0.088 0.000 2.369 102 D HA 0.096 4.754 4.640 0.030 0.000 0.211 102 D C -0.495 175.844 176.300 0.066 0.000 1.077 102 D CA 0.231 54.228 54.000 -0.005 0.000 0.842 102 D CB 0.130 40.958 40.800 0.046 0.000 0.947 102 D HN 0.391 nan 8.370 nan 0.000 0.509 103 Y N -2.061 118.169 120.300 -0.117 0.000 2.604 103 Y HA 0.563 5.130 4.550 0.029 0.000 0.331 103 Y C -2.192 173.608 175.900 -0.166 0.000 1.158 103 Y CA -1.724 56.288 58.100 -0.147 0.000 1.056 103 Y CB 0.578 38.958 38.460 -0.134 0.000 1.330 103 Y HN -0.210 nan 8.280 nan 0.000 0.457 104 L N 3.304 124.475 121.223 -0.087 0.000 2.331 104 L HA 0.439 4.797 4.340 0.030 0.000 0.275 104 L C 0.679 177.488 176.870 -0.102 0.000 1.022 104 L CA -0.157 54.570 54.840 -0.189 0.000 0.812 104 L CB 1.472 43.417 42.059 -0.190 0.000 1.257 104 L HN 0.955 nan 8.230 nan 0.000 0.435 105 D N 1.537 121.757 120.400 -0.299 0.000 2.194 105 D HA 0.011 4.669 4.640 0.030 0.000 0.204 105 D C -0.035 176.013 176.300 -0.419 0.000 0.964 105 D CA 1.120 54.829 54.000 -0.485 0.000 0.846 105 D CB 0.728 40.772 40.800 -1.260 0.000 0.962 105 D HN 0.152 nan 8.370 nan 0.000 0.490 106 L N -0.112 120.942 121.223 -0.283 0.000 2.493 106 L HA 0.338 4.696 4.340 0.030 0.000 0.265 106 L C -2.059 174.862 176.870 0.085 0.000 0.954 106 L CA -0.895 53.922 54.840 -0.039 0.000 0.844 106 L CB 2.232 44.358 42.059 0.111 0.000 1.302 106 L HN -0.235 nan 8.230 nan 0.000 0.405 107 Y N 5.073 125.325 120.300 -0.079 0.000 2.338 107 Y HA 0.750 5.316 4.550 0.028 0.000 0.333 107 Y C -1.429 174.432 175.900 -0.065 0.000 0.968 107 Y CA -1.139 56.911 58.100 -0.084 0.000 1.123 107 Y CB 1.428 39.820 38.460 -0.113 0.000 1.165 107 Y HN 0.576 nan 8.280 nan 0.000 0.452 108 L N 6.121 127.159 121.223 -0.308 0.000 2.330 108 L HA 0.574 4.931 4.340 0.030 0.000 0.271 108 L C -0.402 176.244 176.870 -0.372 0.000 1.013 108 L CA -1.118 53.561 54.840 -0.268 0.000 0.816 108 L CB 2.105 44.060 42.059 -0.174 0.000 1.287 108 L HN 0.475 nan 8.230 nan 0.000 0.435 109 I N 1.143 121.590 120.570 -0.204 0.000 2.436 109 I HA -0.001 4.187 4.170 0.030 0.000 0.289 109 I C 1.276 177.400 176.117 0.012 0.000 1.083 109 I CA 0.094 61.330 61.300 -0.107 0.000 1.372 109 I CB 0.727 38.740 38.000 0.022 0.000 1.408 109 I HN 0.715 nan 8.210 nan 0.000 0.516 110 H N 5.700 124.744 119.070 -0.045 0.000 2.352 110 H HA -0.107 4.466 4.556 0.028 0.000 0.299 110 H C -0.384 174.822 175.328 -0.203 0.000 1.097 110 H CA 1.543 57.563 56.048 -0.046 0.000 1.311 110 H CB 0.402 30.278 29.762 0.190 0.000 1.377 110 H HN 0.530 nan 8.280 nan 0.000 0.504 111 W N -1.796 119.571 121.300 0.112 0.000 3.107 111 W HA 0.244 4.918 4.660 0.024 0.000 0.331 111 W C -1.824 174.662 176.519 -0.055 0.000 1.204 111 W CA -1.936 55.379 57.345 -0.051 0.000 1.184 111 W CB 1.328 30.559 29.460 -0.382 0.000 1.421 111 W HN -0.164 nan 8.180 nan 0.000 0.544 112 P HA -0.049 nan 4.420 nan 0.000 0.233 112 P C 0.563 177.725 177.300 -0.231 0.000 1.167 112 P CA 1.012 63.853 63.100 -0.433 0.000 0.770 112 P CB -0.024 31.006 31.700 -1.117 0.000 0.837 113 T N -1.691 112.611 114.554 -0.420 0.000 2.749 113 T HA 0.546 4.914 4.350 0.030 0.000 0.295 113 T C 0.644 174.742 174.700 -1.003 0.000 0.936 113 T CA -0.701 60.902 62.100 -0.829 0.000 1.060 113 T CB 1.111 69.332 68.868 -1.078 0.000 0.904 113 T HN 0.015 nan 8.240 nan 0.000 0.500 114 G N 2.974 111.424 108.800 -0.584 0.000 2.356 114 G HA2 0.562 4.539 3.960 0.030 0.000 0.298 114 G HA3 0.562 4.539 3.960 0.030 0.000 0.298 114 G C -0.905 173.918 174.900 -0.128 0.000 1.145 114 G CA -0.599 44.084 45.100 -0.694 0.000 0.850 114 G HN 0.587 nan 8.290 nan 0.000 0.487 115 F N 0.114 119.829 119.950 -0.392 0.000 2.541 115 F HA 0.502 5.043 4.527 0.022 0.000 0.331 115 F C 0.742 176.449 175.800 -0.155 0.000 1.057 115 F CA -2.064 55.798 58.000 -0.230 0.000 0.975 115 F CB 1.868 40.688 39.000 -0.301 0.000 1.246 115 F HN 0.398 nan 8.300 nan 0.000 0.484 116 K N 3.053 123.517 120.400 0.106 0.000 2.484 116 K HA 0.138 4.476 4.320 0.030 0.000 0.280 116 K C -2.553 174.059 176.600 0.021 0.000 1.013 116 K CA -1.019 55.291 56.287 0.038 0.000 1.029 116 K CB 0.251 32.758 32.500 0.012 0.000 0.902 116 K HN 0.160 nan 8.250 nan 0.000 0.481 117 P HA 0.196 nan 4.420 nan 0.000 0.269 117 P C -0.371 176.925 177.300 -0.008 0.000 1.209 117 P CA -0.175 62.904 63.100 -0.034 0.000 0.776 117 P CB 1.228 32.925 31.700 -0.006 0.000 0.876 118 G N 1.157 109.948 108.800 -0.014 0.000 2.343 118 G HA2 0.052 4.030 3.960 0.030 0.000 0.289 118 G HA3 0.052 4.030 3.960 0.030 0.000 0.289 118 G C -0.135 174.791 174.900 0.042 0.000 1.295 118 G CA -0.488 44.626 45.100 0.023 0.000 0.869 118 G HN 0.247 nan 8.290 nan 0.000 0.522 119 K N 0.070 120.493 120.400 0.038 0.000 2.365 119 K HA 0.111 4.448 4.320 0.030 0.000 0.197 119 K C 0.672 177.241 176.600 -0.053 0.000 1.042 119 K CA 0.510 56.809 56.287 0.020 0.000 0.987 119 K CB 0.038 32.537 32.500 -0.000 0.000 0.779 119 K HN 0.560 nan 8.250 nan 0.000 0.484 120 E N 0.389 120.588 120.200 -0.002 0.000 2.259 120 E HA 0.019 4.387 4.350 0.030 0.000 0.281 120 E C 0.402 177.117 176.600 0.192 0.000 1.037 120 E CA -0.404 56.006 56.400 0.016 0.000 0.854 120 E CB 0.465 30.201 29.700 0.060 0.000 1.051 120 E HN -0.066 nan 8.360 nan 0.000 0.409 121 F N 1.530 121.593 119.950 0.188 0.000 2.234 121 F HA -0.024 4.519 4.527 0.027 0.000 0.299 121 F C 0.754 176.688 175.800 0.225 0.000 1.087 121 F CA 0.716 58.852 58.000 0.226 0.000 1.340 121 F CB -0.011 38.998 39.000 0.017 0.000 1.031 121 F HN 0.371 nan 8.300 nan 0.000 0.500 122 F N 1.509 121.714 119.950 0.425 0.000 2.564 122 F HA 0.344 4.891 4.527 0.034 0.000 0.361 122 F C -2.308 173.489 175.800 -0.004 0.000 1.161 122 F CA -2.774 55.334 58.000 0.181 0.000 1.198 122 F CB 0.296 39.375 39.000 0.133 0.000 1.424 122 F HN -0.276 nan 8.300 nan 0.000 0.517 123 P HA 0.191 nan 4.420 nan 0.000 0.276 123 P C -0.642 176.616 177.300 -0.070 0.000 1.253 123 P CA 0.229 63.329 63.100 -0.001 0.000 0.766 123 P CB 1.241 32.934 31.700 -0.012 0.000 0.845 124 L N 3.100 124.302 121.223 -0.035 0.000 2.330 124 L HA 0.429 4.787 4.340 0.030 0.000 0.271 124 L C 0.858 177.698 176.870 -0.049 0.000 1.013 124 L CA -1.023 53.781 54.840 -0.059 0.000 0.816 124 L CB 1.475 43.510 42.059 -0.040 0.000 1.287 124 L HN 0.349 nan 8.230 nan 0.000 0.435 125 D N -0.362 120.004 120.400 -0.057 0.000 2.466 125 D HA 0.055 4.713 4.640 0.030 0.000 0.262 125 D C 0.873 177.151 176.300 -0.036 0.000 1.177 125 D CA -0.631 53.343 54.000 -0.044 0.000 1.035 125 D CB 0.431 41.203 40.800 -0.048 0.000 1.105 125 D HN 0.588 nan 8.370 nan 0.000 0.551 126 E N -0.186 119.997 120.200 -0.030 0.000 2.284 126 E HA -0.204 4.163 4.350 0.030 0.000 0.200 126 E C 0.551 177.135 176.600 -0.027 0.000 1.008 126 E CA 1.183 57.568 56.400 -0.025 0.000 0.829 126 E CB -0.601 29.087 29.700 -0.021 0.000 0.744 126 E HN 0.331 nan 8.360 nan 0.000 0.491 127 S N -0.370 115.310 115.700 -0.033 0.000 2.568 127 S HA 0.416 4.904 4.470 0.030 0.000 0.232 127 S C 1.219 175.794 174.600 -0.042 0.000 0.975 127 S CA 0.093 58.272 58.200 -0.035 0.000 0.949 127 S CB 1.011 64.189 63.200 -0.035 0.000 0.829 127 S HN 0.578 nan 8.310 nan 0.000 0.479 128 G N 2.420 111.193 108.800 -0.046 0.000 2.176 128 G HA2 -0.231 3.747 3.960 0.030 0.000 0.253 128 G HA3 -0.231 3.747 3.960 0.030 0.000 0.253 128 G C -0.231 174.626 174.900 -0.072 0.000 0.979 128 G CA -0.470 44.597 45.100 -0.055 0.000 0.641 128 G HN 0.491 nan 8.290 nan 0.000 0.530 129 N N 0.395 119.050 118.700 -0.075 0.000 2.529 129 N HA 0.401 5.159 4.740 0.030 0.000 0.278 129 N C 0.591 176.029 175.510 -0.120 0.000 1.146 129 N CA -0.176 52.819 53.050 -0.092 0.000 0.980 129 N CB 1.960 40.399 38.487 -0.081 0.000 1.124 129 N HN 0.084 nan 8.380 nan 0.000 0.458 130 V N 1.791 121.604 119.914 -0.168 0.000 2.740 130 V HA 0.017 4.155 4.120 0.030 0.000 0.303 130 V C 0.598 176.550 176.094 -0.236 0.000 1.054 130 V CA -0.435 61.690 62.300 -0.292 0.000 1.106 130 V CB 1.089 32.575 31.823 -0.561 0.000 0.957 130 V HN 0.302 nan 8.190 nan 0.000 0.486 131 V N 7.986 127.763 119.914 -0.227 0.000 2.389 131 V HA 0.240 4.378 4.120 0.030 0.000 0.264 131 V C -1.785 174.257 176.094 -0.086 0.000 1.049 131 V CA -1.285 60.939 62.300 -0.127 0.000 0.932 131 V CB 0.905 32.679 31.823 -0.083 0.000 1.011 131 V HN 0.798 nan 8.190 nan 0.000 0.475 132 P HA 0.305 nan 4.420 nan 0.000 0.276 132 P C -0.489 176.829 177.300 0.030 0.000 1.252 132 P CA -0.345 62.782 63.100 0.045 0.000 0.802 132 P CB 1.168 32.749 31.700 -0.198 0.000 1.035 133 S N -0.828 114.918 115.700 0.077 0.000 2.593 133 S HA 0.374 4.862 4.470 0.030 0.000 0.297 133 S C 0.265 174.882 174.600 0.029 0.000 1.112 133 S CA -0.612 57.613 58.200 0.042 0.000 1.043 133 S CB 0.681 63.910 63.200 0.048 0.000 1.054 133 S HN 0.460 nan 8.310 nan 0.000 0.516 134 D N 0.548 120.959 120.400 0.018 0.000 2.519 134 D HA 0.100 4.758 4.640 0.030 0.000 0.238 134 D C 0.642 176.964 176.300 0.037 0.000 1.192 134 D CA -0.308 53.699 54.000 0.012 0.000 0.835 134 D CB -0.974 39.827 40.800 0.002 0.000 0.975 134 D HN 0.600 nan 8.370 nan 0.000 0.490 135 T N -1.578 113.015 114.554 0.066 0.000 2.922 135 T HA 0.351 4.719 4.350 0.030 0.000 0.285 135 T C 0.229 174.991 174.700 0.103 0.000 1.005 135 T CA -1.149 61.004 62.100 0.089 0.000 1.061 135 T CB 1.583 70.526 68.868 0.126 0.000 1.007 135 T HN 0.307 nan 8.240 nan 0.000 0.502 136 N N 2.085 120.841 118.700 0.094 0.000 2.384 136 N HA 0.265 5.023 4.740 0.030 0.000 0.301 136 N C 0.879 176.455 175.510 0.110 0.000 1.133 136 N CA -0.933 52.171 53.050 0.090 0.000 0.853 136 N CB 1.831 40.354 38.487 0.060 0.000 1.241 136 N HN 0.577 nan 8.380 nan 0.000 0.502 137 I N 0.543 121.178 120.570 0.107 0.000 2.236 137 I HA -0.310 3.878 4.170 0.030 0.000 0.249 137 I C 1.847 178.069 176.117 0.176 0.000 1.102 137 I CA 1.177 62.562 61.300 0.143 0.000 1.365 137 I CB -0.181 37.897 38.000 0.131 0.000 1.051 137 I HN 0.460 nan 8.210 nan 0.000 0.420 138 L N 0.200 121.504 121.223 0.135 0.000 2.017 138 L HA -0.242 4.116 4.340 0.030 0.000 0.208 138 L C 2.139 179.114 176.870 0.175 0.000 1.073 138 L CA 1.886 56.820 54.840 0.156 0.000 0.745 138 L CB -1.050 41.066 42.059 0.095 0.000 0.894 138 L HN 0.235 nan 8.230 nan 0.000 0.432 139 D N -1.287 119.185 120.400 0.121 0.000 2.144 139 D HA -0.133 4.525 4.640 0.030 0.000 0.200 139 D C 2.056 178.409 176.300 0.090 0.000 0.978 139 D CA 1.609 55.666 54.000 0.095 0.000 0.833 139 D CB -0.077 40.767 40.800 0.073 0.000 0.961 139 D HN 0.302 nan 8.370 nan 0.000 0.470 140 T N 0.251 114.860 114.554 0.092 0.000 2.788 140 T HA -0.158 4.209 4.350 0.030 0.000 0.268 140 T C 1.650 176.384 174.700 0.057 0.000 1.044 140 T CA 0.614 62.733 62.100 0.031 0.000 1.139 140 T CB -0.245 68.577 68.868 -0.077 0.000 0.867 140 T HN 0.369 nan 8.240 nan 0.000 0.454 141 W N 1.863 123.152 121.300 -0.019 0.000 2.358 141 W HA -0.126 4.545 4.660 0.019 0.000 0.303 141 W C 2.536 179.064 176.519 0.015 0.000 1.208 141 W CA 1.120 58.461 57.345 -0.008 0.000 1.274 141 W CB -0.357 29.108 29.460 0.008 0.000 1.138 141 W HN 0.299 nan 8.180 nan 0.000 0.515 142 A N 0.839 123.697 122.820 0.064 0.000 1.940 142 A HA -0.122 4.216 4.320 0.030 0.000 0.219 142 A C 2.109 179.642 177.584 -0.084 0.000 1.176 142 A CA 2.568 54.600 52.037 -0.008 0.000 0.631 142 A CB -1.248 17.785 19.000 0.054 0.000 0.814 142 A HN 0.298 nan 8.150 nan 0.000 0.446 143 A N -1.011 121.767 122.820 -0.070 0.000 1.930 143 A HA -0.056 4.282 4.320 0.030 0.000 0.217 143 A C 2.164 179.670 177.584 -0.131 0.000 1.175 143 A CA 1.725 53.721 52.037 -0.069 0.000 0.627 143 A CB -0.430 18.553 19.000 -0.028 0.000 0.815 143 A HN 0.442 nan 8.150 nan 0.000 0.443 144 M N -0.437 119.015 119.600 -0.247 0.000 2.175 144 M HA -0.113 4.385 4.480 0.030 0.000 0.264 144 M C 1.845 177.923 176.300 -0.371 0.000 1.063 144 M CA 1.336 56.434 55.300 -0.336 0.000 1.119 144 M CB -1.292 30.950 32.600 -0.597 0.000 1.377 144 M HN 0.527 nan 8.290 nan 0.000 0.415 145 E N 0.155 120.104 120.200 -0.417 0.000 2.110 145 E HA -0.185 4.182 4.350 0.030 0.000 0.193 145 E C 1.906 178.481 176.600 -0.041 0.000 0.988 145 E CA 0.854 57.156 56.400 -0.164 0.000 0.804 145 E CB -0.065 29.607 29.700 -0.048 0.000 0.745 145 E HN 0.538 nan 8.360 nan 0.000 0.458 146 E N 0.471 120.630 120.200 -0.068 0.000 2.153 146 E HA -0.172 4.196 4.350 0.030 0.000 0.194 146 E C 2.102 178.664 176.600 -0.064 0.000 0.988 146 E CA 0.610 56.988 56.400 -0.037 0.000 0.811 146 E CB -0.002 29.675 29.700 -0.038 0.000 0.746 146 E HN 0.303 nan 8.360 nan 0.000 0.466 147 L N 0.183 121.345 121.223 -0.102 0.000 2.141 147 L HA -0.151 4.206 4.340 0.030 0.000 0.209 147 L C 2.395 179.179 176.870 -0.143 0.000 1.094 147 L CA 0.527 55.296 54.840 -0.119 0.000 0.763 147 L CB -0.326 41.657 42.059 -0.126 0.000 0.908 147 L HN 0.025 nan 8.230 nan 0.000 0.437 148 V N -0.456 119.346 119.914 -0.187 0.000 2.379 148 V HA -0.236 3.902 4.120 0.030 0.000 0.245 148 V C 1.968 177.954 176.094 -0.180 0.000 1.044 148 V CA 1.714 63.850 62.300 -0.273 0.000 1.036 148 V CB -0.451 31.020 31.823 -0.587 0.000 0.664 148 V HN 0.405 nan 8.190 nan 0.000 0.453 149 D N -0.040 120.318 120.400 -0.071 0.000 2.264 149 D HA -0.110 4.548 4.640 0.030 0.000 0.208 149 D C 1.993 178.271 176.300 -0.036 0.000 0.966 149 D CA 0.876 54.874 54.000 -0.003 0.000 0.864 149 D CB -0.034 40.803 40.800 0.061 0.000 0.933 149 D HN 0.567 nan 8.370 nan 0.000 0.499 150 E N -0.524 119.641 120.200 -0.058 0.000 2.479 150 E HA 0.193 4.561 4.350 0.030 0.000 0.193 150 E C 1.177 177.733 176.600 -0.074 0.000 1.049 150 E CA 0.281 56.646 56.400 -0.058 0.000 0.870 150 E CB 0.611 30.276 29.700 -0.058 0.000 0.944 150 E HN 0.224 nan 8.360 nan 0.000 0.492 151 G N 1.348 110.090 108.800 -0.097 0.000 2.179 151 G HA2 -0.307 3.671 3.960 0.030 0.000 0.260 151 G HA3 -0.307 3.671 3.960 0.030 0.000 0.260 151 G C 0.917 175.758 174.900 -0.099 0.000 0.977 151 G CA 0.324 45.357 45.100 -0.111 0.000 0.641 151 G HN 0.273 nan 8.290 nan 0.000 0.533 152 L N -0.307 120.855 121.223 -0.102 0.000 2.156 152 L HA 0.226 4.584 4.340 0.030 0.000 0.208 152 L C 1.493 178.303 176.870 -0.100 0.000 1.095 152 L CA 1.658 56.436 54.840 -0.103 0.000 0.770 152 L CB -0.305 41.663 42.059 -0.151 0.000 0.914 152 L HN 0.586 nan 8.230 nan 0.000 0.439 153 V N -5.083 114.758 119.914 -0.122 0.000 2.925 153 V HA 0.345 4.483 4.120 0.030 0.000 0.311 153 V C 0.414 176.433 176.094 -0.125 0.000 1.104 153 V CA -0.998 61.240 62.300 -0.103 0.000 0.954 153 V CB 2.225 33.972 31.823 -0.126 0.000 1.022 153 V HN -0.026 nan 8.190 nan 0.000 0.427 154 K N 2.019 122.361 120.400 -0.097 0.000 2.186 154 K HA 0.517 4.855 4.320 0.030 0.000 0.202 154 K C 0.608 177.124 176.600 -0.140 0.000 1.052 154 K CA 1.402 57.606 56.287 -0.138 0.000 0.965 154 K CB 0.687 33.120 32.500 -0.110 0.000 0.746 154 K HN 1.093 nan 8.250 nan 0.000 0.457 155 A N 1.376 124.135 122.820 -0.101 0.000 2.572 155 A HA 0.653 4.991 4.320 0.030 0.000 0.295 155 A C -0.951 176.612 177.584 -0.036 0.000 1.072 155 A CA -0.920 51.078 52.037 -0.064 0.000 0.691 155 A CB 1.257 20.275 19.000 0.030 0.000 1.291 155 A HN 0.196 nan 8.150 nan 0.000 0.404 156 I N -0.932 119.627 120.570 -0.019 0.000 2.785 156 I HA 0.979 5.167 4.170 0.030 0.000 0.302 156 I C 0.166 176.380 176.117 0.162 0.000 1.069 156 I CA -0.821 60.472 61.300 -0.010 0.000 1.045 156 I CB 2.218 40.063 38.000 -0.259 0.000 1.236 156 I HN 0.882 nan 8.210 nan 0.000 0.429 157 G N 4.047 112.937 108.800 0.151 0.000 2.782 157 G HA2 0.760 4.738 3.960 0.030 0.000 0.304 157 G HA3 0.760 4.738 3.960 0.030 0.000 0.304 157 G C -1.135 173.785 174.900 0.033 0.000 1.315 157 G CA -0.893 44.297 45.100 0.150 0.000 0.791 157 G HN 0.944 nan 8.290 nan 0.000 0.519 158 I N -2.885 117.572 120.570 -0.187 0.000 3.145 158 I HA 0.897 5.085 4.170 0.030 0.000 0.313 158 I C -0.863 175.087 176.117 -0.278 0.000 1.122 158 I CA -1.121 59.891 61.300 -0.480 0.000 0.987 158 I CB 2.230 39.467 38.000 -1.271 0.000 1.236 158 I HN 0.615 nan 8.210 nan 0.000 0.453 159 S N 1.898 117.495 115.700 -0.173 0.000 2.546 159 S HA 0.412 4.900 4.470 0.030 0.000 0.272 159 S C -0.413 174.227 174.600 0.066 0.000 1.140 159 S CA -0.480 57.697 58.200 -0.039 0.000 0.920 159 S CB 0.791 63.919 63.200 -0.119 0.000 1.083 159 S HN 0.920 nan 8.310 nan 0.000 0.476 160 N N 1.280 120.005 118.700 0.041 0.000 2.747 160 N HA -0.149 4.609 4.740 0.030 0.000 0.249 160 N C -1.249 174.344 175.510 0.137 0.000 1.107 160 N CA 0.846 53.910 53.050 0.023 0.000 0.707 160 N CB -1.457 36.726 38.487 -0.506 0.000 1.054 160 N HN 0.458 nan 8.380 nan 0.000 0.555 161 F N 1.790 121.696 119.950 -0.073 0.000 2.408 161 F HA 0.284 4.827 4.527 0.027 0.000 0.344 161 F C 1.302 177.067 175.800 -0.058 0.000 1.112 161 F CA -1.202 56.746 58.000 -0.087 0.000 1.096 161 F CB 0.790 39.738 39.000 -0.086 0.000 1.129 161 F HN 0.063 nan 8.300 nan 0.000 0.486 162 N N 1.907 120.598 118.700 -0.016 0.000 2.408 162 N HA 0.007 4.765 4.740 0.030 0.000 0.260 162 N C 1.301 176.727 175.510 -0.140 0.000 1.242 162 N CA -0.148 52.875 53.050 -0.045 0.000 0.959 162 N CB -0.020 38.397 38.487 -0.118 0.000 1.201 162 N HN 0.684 nan 8.380 nan 0.000 0.511 163 H N -0.056 118.776 119.070 -0.396 0.000 2.422 163 H HA -0.081 4.494 4.556 0.032 0.000 0.298 163 H C 1.182 176.180 175.328 -0.550 0.000 1.098 163 H CA 1.355 56.979 56.048 -0.707 0.000 1.315 163 H CB -0.218 28.779 29.762 -1.275 0.000 1.382 163 H HN 0.522 nan 8.280 nan 0.000 0.523 164 L N 0.378 120.956 121.223 -1.075 0.000 2.156 164 L HA -0.134 4.223 4.340 0.030 0.000 0.208 164 L C 2.834 179.508 176.870 -0.326 0.000 1.095 164 L CA 1.142 55.553 54.840 -0.715 0.000 0.770 164 L CB -0.306 41.376 42.059 -0.628 0.000 0.914 164 L HN 0.299 nan 8.230 nan 0.000 0.439 165 Q N -0.832 118.820 119.800 -0.245 0.000 2.172 165 Q HA -0.116 4.242 4.340 0.030 0.000 0.200 165 Q C 2.331 178.374 176.000 0.071 0.000 0.964 165 Q CA 0.933 56.675 55.803 -0.102 0.000 0.855 165 Q CB 0.078 28.683 28.738 -0.221 0.000 0.918 165 Q HN 0.318 nan 8.270 nan 0.000 0.444 166 V N 1.038 120.997 119.914 0.075 0.000 2.358 166 V HA -0.253 3.885 4.120 0.030 0.000 0.246 166 V C 2.094 178.217 176.094 0.048 0.000 1.047 166 V CA 1.932 64.288 62.300 0.094 0.000 1.035 166 V CB -0.436 31.515 31.823 0.213 0.000 0.658 166 V HN 0.384 nan 8.190 nan 0.000 0.452 167 E N -0.463 119.770 120.200 0.055 0.000 2.118 167 E HA -0.276 4.092 4.350 0.030 0.000 0.195 167 E C 2.242 178.835 176.600 -0.013 0.000 0.992 167 E CA 1.561 57.999 56.400 0.064 0.000 0.804 167 E CB -0.134 29.589 29.700 0.037 0.000 0.741 167 E HN 0.537 nan 8.360 nan 0.000 0.458 168 M N 0.193 119.766 119.600 -0.045 0.000 2.108 168 M HA -0.197 4.301 4.480 0.030 0.000 0.261 168 M C 2.017 178.278 176.300 -0.065 0.000 1.066 168 M CA 1.483 56.755 55.300 -0.047 0.000 1.107 168 M CB -0.024 32.549 32.600 -0.045 0.000 1.356 168 M HN 0.180 nan 8.290 nan 0.000 0.406 169 I N -0.097 120.403 120.570 -0.117 0.000 2.202 169 I HA -0.307 3.881 4.170 0.030 0.000 0.242 169 I C 2.068 178.051 176.117 -0.223 0.000 1.091 169 I CA 1.036 62.177 61.300 -0.265 0.000 1.368 169 I CB -0.326 37.342 38.000 -0.554 0.000 1.058 169 I HN 0.303 nan 8.210 nan 0.000 0.410 170 L N 0.586 121.717 121.223 -0.154 0.000 2.191 170 L HA -0.186 4.172 4.340 0.030 0.000 0.212 170 L C 1.380 178.220 176.870 -0.051 0.000 1.103 170 L CA 1.039 55.823 54.840 -0.093 0.000 0.769 170 L CB -0.560 41.473 42.059 -0.044 0.000 0.908 170 L HN 0.364 nan 8.230 nan 0.000 0.438 171 N N -0.044 118.632 118.700 -0.039 0.000 2.235 171 N HA 0.009 4.766 4.740 0.030 0.000 0.209 171 N C 0.366 175.866 175.510 -0.016 0.000 1.122 171 N CA 0.115 53.154 53.050 -0.019 0.000 0.845 171 N CB 0.281 38.763 38.487 -0.009 0.000 1.004 171 N HN 0.280 nan 8.380 nan 0.000 0.499 172 K N 2.945 123.330 120.400 -0.025 0.000 2.451 172 K HA 0.073 4.410 4.320 0.030 0.000 0.280 172 K C -2.309 174.300 176.600 0.015 0.000 1.020 172 K CA -1.002 55.286 56.287 0.002 0.000 1.008 172 K CB 0.579 33.090 32.500 0.017 0.000 0.917 172 K HN -0.070 nan 8.250 nan 0.000 0.478 173 P HA 0.066 nan 4.420 nan 0.000 0.271 173 P C 0.250 177.564 177.300 0.023 0.000 1.226 173 P CA 0.394 63.504 63.100 0.016 0.000 0.765 173 P CB 0.776 32.484 31.700 0.014 0.000 0.835 174 G N 2.678 111.486 108.800 0.013 0.000 2.141 174 G HA2 -0.234 3.744 3.960 0.030 0.000 0.242 174 G HA3 -0.234 3.744 3.960 0.030 0.000 0.242 174 G C 0.077 174.986 174.900 0.016 0.000 0.982 174 G CA -0.429 44.676 45.100 0.009 0.000 0.662 174 G HN 0.580 nan 8.290 nan 0.000 0.527 175 L N 0.213 121.455 121.223 0.032 0.000 2.640 175 L HA 0.112 4.470 4.340 0.030 0.000 0.280 175 L C 1.526 178.395 176.870 -0.002 0.000 1.229 175 L CA 1.622 56.500 54.840 0.064 0.000 0.919 175 L CB 0.815 42.898 42.059 0.042 0.000 1.168 175 L HN 0.444 nan 8.230 nan 0.000 0.496 176 K N 3.881 124.261 120.400 -0.033 0.000 2.306 176 K HA 0.074 4.412 4.320 0.030 0.000 0.200 176 K C -0.672 175.646 176.600 -0.470 0.000 1.083 176 K CA 0.286 56.379 56.287 -0.324 0.000 0.959 176 K CB 0.419 32.632 32.500 -0.478 0.000 0.994 176 K HN 0.459 nan 8.250 nan 0.000 0.492 177 Y N 1.597 122.009 120.300 0.186 0.000 2.338 177 Y HA 0.353 4.920 4.550 0.027 0.000 0.333 177 Y C -0.679 175.435 175.900 0.356 0.000 0.968 177 Y CA -1.111 57.107 58.100 0.198 0.000 1.123 177 Y CB 1.621 40.151 38.460 0.116 0.000 1.165 177 Y HN -0.231 nan 8.280 nan 0.000 0.452 178 K N 4.345 124.952 120.400 0.345 0.000 2.202 178 K HA 0.303 4.641 4.320 0.030 0.000 0.264 178 K C -2.555 174.206 176.600 0.267 0.000 1.010 178 K CA -1.690 54.720 56.287 0.205 0.000 0.940 178 K CB 0.296 32.846 32.500 0.083 0.000 0.983 178 K HN 0.295 nan 8.250 nan 0.000 0.475 179 P HA -0.033 nan 4.420 nan 0.000 0.267 179 P C -0.508 176.842 177.300 0.085 0.000 1.205 179 P CA 0.210 63.371 63.100 0.100 0.000 0.765 179 P CB 1.010 32.550 31.700 -0.266 0.000 0.828 180 A N 3.314 126.209 122.820 0.126 0.000 2.021 180 A HA 0.180 4.518 4.320 0.030 0.000 0.216 180 A C 0.672 178.282 177.584 0.043 0.000 1.163 180 A CA 1.160 53.245 52.037 0.079 0.000 0.676 180 A CB 0.075 19.133 19.000 0.096 0.000 0.818 180 A HN 0.425 nan 8.150 nan 0.000 0.453 181 V N -0.269 119.668 119.914 0.037 0.000 2.971 181 V HA 0.315 4.453 4.120 0.030 0.000 0.309 181 V C -1.055 175.025 176.094 -0.023 0.000 1.130 181 V CA -0.933 61.377 62.300 0.015 0.000 0.964 181 V CB 2.059 33.909 31.823 0.045 0.000 1.029 181 V HN 0.487 nan 8.190 nan 0.000 0.427 182 N N 2.424 121.112 118.700 -0.020 0.000 2.531 182 N HA 0.343 5.101 4.740 0.030 0.000 0.268 182 N C -0.909 174.603 175.510 0.004 0.000 1.023 182 N CA -0.431 52.598 53.050 -0.036 0.000 0.896 182 N CB 1.500 39.981 38.487 -0.010 0.000 1.233 182 N HN 0.794 nan 8.380 nan 0.000 0.512 183 Q N 5.459 125.271 119.800 0.021 0.000 2.322 183 Q HA 0.387 4.745 4.340 0.030 0.000 0.256 183 Q C -0.676 175.378 176.000 0.089 0.000 0.960 183 Q CA -0.441 55.412 55.803 0.085 0.000 0.934 183 Q CB 0.651 29.468 28.738 0.132 0.000 1.200 183 Q HN 0.665 nan 8.270 nan 0.000 0.435 184 I N -0.365 120.169 120.570 -0.060 0.000 3.042 184 I HA 0.554 4.742 4.170 0.030 0.000 0.310 184 I C -0.617 174.918 176.117 -0.970 0.000 1.117 184 I CA -1.270 59.825 61.300 -0.342 0.000 1.003 184 I CB 2.001 39.903 38.000 -0.164 0.000 1.228 184 I HN 0.503 nan 8.210 nan 0.000 0.443 185 E N 2.094 121.473 120.200 -1.368 0.000 2.384 185 E HA 0.311 4.679 4.350 0.030 0.000 0.266 185 E C -1.539 174.765 176.600 -0.494 0.000 1.012 185 E CA -0.213 55.507 56.400 -1.133 0.000 0.901 185 E CB 1.060 30.437 29.700 -0.539 0.000 0.967 185 E HN 0.734 nan 8.360 nan 0.000 0.435 186 C N 6.934 126.057 119.300 -0.295 0.000 2.989 186 C HA 0.481 4.959 4.460 0.030 0.000 0.397 186 C C -1.539 173.407 174.990 -0.074 0.000 1.022 186 C CA -0.333 58.535 59.018 -0.250 0.000 1.232 186 C CB 0.394 28.026 27.740 -0.180 0.000 1.638 186 C HN 0.977 nan 8.230 nan 0.000 0.534 187 H N 2.493 121.628 119.070 0.107 0.000 2.932 187 H HA 0.361 4.935 4.556 0.030 0.000 0.307 187 H C -2.811 172.676 175.328 0.265 0.000 1.391 187 H CA -1.115 55.045 56.048 0.187 0.000 1.130 187 H CB 0.513 30.352 29.762 0.128 0.000 1.836 187 H HN 0.118 nan 8.280 nan 0.000 0.522 188 P HA -0.143 nan 4.420 nan 0.000 0.220 188 P C 0.647 178.240 177.300 0.488 0.000 1.144 188 P CA 1.475 64.767 63.100 0.321 0.000 0.800 188 P CB -0.084 31.665 31.700 0.080 0.000 0.772 189 Y N -2.079 118.584 120.300 0.606 0.000 2.482 189 Y HA 0.330 4.897 4.550 0.029 0.000 0.270 189 Y C 1.080 177.195 175.900 0.359 0.000 1.152 189 Y CA -0.513 57.904 58.100 0.529 0.000 1.292 189 Y CB -0.181 38.704 38.460 0.708 0.000 1.070 189 Y HN -0.120 nan 8.280 nan 0.000 0.528 190 L N 0.465 121.787 121.223 0.164 0.000 2.457 190 L HA 0.256 4.613 4.340 0.030 0.000 0.259 190 L C 1.064 177.849 176.870 -0.142 0.000 1.377 190 L CA 0.020 54.805 54.840 -0.092 0.000 0.887 190 L CB 0.197 42.044 42.059 -0.352 0.000 1.085 190 L HN 0.069 nan 8.230 nan 0.000 0.509 191 T N -1.980 112.586 114.554 0.020 0.000 2.915 191 T HA -0.080 4.288 4.350 0.030 0.000 0.269 191 T C 0.752 175.426 174.700 -0.043 0.000 1.071 191 T CA 0.827 62.945 62.100 0.030 0.000 1.132 191 T CB -0.215 68.718 68.868 0.108 0.000 0.878 191 T HN 0.576 nan 8.240 nan 0.000 0.479 192 Q N 0.016 119.787 119.800 -0.049 0.000 2.475 192 Q HA -0.251 4.107 4.340 0.030 0.000 0.280 192 Q C 0.697 176.662 176.000 -0.058 0.000 1.234 192 Q CA 1.032 56.804 55.803 -0.052 0.000 0.873 192 Q CB -1.861 26.833 28.738 -0.074 0.000 1.256 192 Q HN 0.716 nan 8.270 nan 0.000 0.475 193 E N 0.832 120.993 120.200 -0.066 0.000 2.070 193 E HA -0.200 4.167 4.350 0.030 0.000 0.197 193 E C 1.767 178.291 176.600 -0.127 0.000 1.004 193 E CA 1.910 58.259 56.400 -0.085 0.000 0.805 193 E CB 0.062 29.716 29.700 -0.077 0.000 0.744 193 E HN 0.439 nan 8.360 nan 0.000 0.451 194 K N -0.002 120.263 120.400 -0.225 0.000 2.002 194 K HA -0.161 4.177 4.320 0.030 0.000 0.209 194 K C 2.197 178.661 176.600 -0.227 0.000 1.048 194 K CA 1.127 57.142 56.287 -0.453 0.000 0.930 194 K CB -0.325 31.559 32.500 -1.028 0.000 0.714 194 K HN 0.064 nan 8.250 nan 0.000 0.438 195 L N 1.743 122.978 121.223 0.021 0.000 2.083 195 L HA -0.113 4.245 4.340 0.030 0.000 0.209 195 L C 1.972 178.961 176.870 0.197 0.000 1.083 195 L CA 1.443 56.456 54.840 0.289 0.000 0.752 195 L CB -0.257 41.961 42.059 0.266 0.000 0.899 195 L HN 0.157 nan 8.230 nan 0.000 0.433 196 I N -0.885 119.725 120.570 0.067 0.000 2.202 196 I HA -0.295 3.893 4.170 0.030 0.000 0.242 196 I C 2.519 178.653 176.117 0.029 0.000 1.091 196 I CA 1.362 62.679 61.300 0.028 0.000 1.368 196 I CB -0.289 37.687 38.000 -0.039 0.000 1.058 196 I HN 0.380 nan 8.210 nan 0.000 0.410 197 Q N 0.692 120.498 119.800 0.010 0.000 2.084 197 Q HA -0.286 4.072 4.340 0.030 0.000 0.202 197 Q C 2.127 178.151 176.000 0.040 0.000 0.978 197 Q CA 1.989 57.790 55.803 -0.003 0.000 0.844 197 Q CB -0.714 28.001 28.738 -0.037 0.000 0.898 197 Q HN 0.576 nan 8.270 nan 0.000 0.426 198 Y N -0.324 119.983 120.300 0.012 0.000 2.097 198 Y HA -0.281 4.286 4.550 0.029 0.000 0.282 198 Y C 2.243 178.177 175.900 0.055 0.000 1.152 198 Y CA 1.979 60.122 58.100 0.072 0.000 1.136 198 Y CB -0.714 37.869 38.460 0.205 0.000 0.975 198 Y HN 0.285 nan 8.280 nan 0.000 0.498 199 C N 0.746 120.121 119.300 0.125 0.000 2.432 199 C HA -0.217 4.261 4.460 0.030 0.000 0.277 199 C C 2.634 177.573 174.990 -0.085 0.000 1.249 199 C CA 1.551 60.577 59.018 0.013 0.000 1.725 199 C CB -1.212 26.591 27.740 0.106 0.000 2.028 199 C HN 0.643 nan 8.230 nan 0.000 0.477 200 Q N 0.943 120.711 119.800 -0.054 0.000 2.170 200 Q HA -0.170 4.188 4.340 0.030 0.000 0.203 200 Q C 2.359 178.304 176.000 -0.092 0.000 0.976 200 Q CA 1.931 57.695 55.803 -0.065 0.000 0.858 200 Q CB -0.339 28.368 28.738 -0.052 0.000 0.907 200 Q HN 0.864 nan 8.270 nan 0.000 0.433 201 S N 0.354 115.980 115.700 -0.123 0.000 2.423 201 S HA -0.060 4.428 4.470 0.030 0.000 0.231 201 S C 1.574 176.075 174.600 -0.165 0.000 1.014 201 S CA 0.718 58.838 58.200 -0.134 0.000 0.965 201 S CB 0.100 63.215 63.200 -0.141 0.000 0.785 201 S HN 0.079 nan 8.310 nan 0.000 0.495 202 K N 0.943 121.207 120.400 -0.226 0.000 2.417 202 K HA 0.299 4.637 4.320 0.030 0.000 0.196 202 K C 1.227 177.756 176.600 -0.117 0.000 1.023 202 K CA 0.465 56.631 56.287 -0.202 0.000 1.122 202 K CB -0.356 31.966 32.500 -0.296 0.000 0.850 202 K HN 0.590 nan 8.250 nan 0.000 0.521 203 G N 1.822 110.566 108.800 -0.092 0.000 2.176 203 G HA2 -0.261 3.717 3.960 0.030 0.000 0.252 203 G HA3 -0.261 3.717 3.960 0.030 0.000 0.252 203 G C 0.007 174.880 174.900 -0.045 0.000 1.024 203 G CA -0.016 45.050 45.100 -0.057 0.000 0.755 203 G HN 0.306 nan 8.290 nan 0.000 0.507 204 I N 0.628 121.166 120.570 -0.053 0.000 2.336 204 I HA 0.368 4.556 4.170 0.030 0.000 0.292 204 I C 0.818 176.919 176.117 -0.026 0.000 0.991 204 I CA -1.117 60.162 61.300 -0.034 0.000 1.227 204 I CB 1.795 39.774 38.000 -0.036 0.000 1.366 204 I HN -0.104 nan 8.210 nan 0.000 0.466 205 V N 7.391 127.294 119.914 -0.018 0.000 2.614 205 V HA 0.137 4.275 4.120 0.030 0.000 0.291 205 V C 0.239 176.325 176.094 -0.013 0.000 1.049 205 V CA -0.357 61.930 62.300 -0.022 0.000 1.038 205 V CB 1.468 33.274 31.823 -0.027 0.000 0.980 205 V HN 0.369 nan 8.190 nan 0.000 0.481 206 V N 4.243 124.146 119.914 -0.018 0.000 2.427 206 V HA 0.387 4.525 4.120 0.030 0.000 0.286 206 V C 0.304 176.395 176.094 -0.006 0.000 1.034 206 V CA -0.310 61.983 62.300 -0.012 0.000 0.893 206 V CB 1.939 33.748 31.823 -0.024 0.000 0.982 206 V HN 0.970 nan 8.190 nan 0.000 0.452 207 T N 4.381 118.947 114.554 0.020 0.000 2.771 207 T HA 0.614 4.982 4.350 0.030 0.000 0.281 207 T C 0.079 174.805 174.700 0.043 0.000 0.982 207 T CA -0.237 61.897 62.100 0.056 0.000 0.978 207 T CB 1.421 70.362 68.868 0.121 0.000 0.930 207 T HN 0.872 nan 8.240 nan 0.000 0.447 208 A N 3.884 126.723 122.820 0.031 0.000 2.276 208 A HA 0.635 4.973 4.320 0.030 0.000 0.300 208 A C -0.446 177.216 177.584 0.130 0.000 1.235 208 A CA -0.637 51.403 52.037 0.006 0.000 0.867 208 A CB -0.222 18.764 19.000 -0.025 0.000 1.137 208 A HN 0.811 nan 8.150 nan 0.000 0.527 209 Y N 0.584 120.939 120.300 0.091 0.000 2.488 209 Y HA 0.607 5.174 4.550 0.028 0.000 0.325 209 Y C 0.538 176.546 175.900 0.179 0.000 1.204 209 Y CA -1.584 56.596 58.100 0.133 0.000 1.229 209 Y CB 0.502 39.047 38.460 0.140 0.000 1.274 209 Y HN 0.769 nan 8.280 nan 0.000 0.493 210 S N 1.332 117.363 115.700 0.552 0.000 3.631 210 S HA -0.130 4.358 4.470 0.030 0.000 0.366 210 S C -1.708 173.087 174.600 0.323 0.000 0.993 210 S CA 0.624 59.081 58.200 0.428 0.000 1.167 210 S CB -1.311 62.223 63.200 0.557 0.000 0.909 210 S HN 0.858 nan 8.310 nan 0.000 0.478 211 P HA -0.042 nan 4.420 nan 0.000 0.222 211 P C 0.906 178.304 177.300 0.164 0.000 1.147 211 P CA 0.904 64.132 63.100 0.213 0.000 0.790 211 P CB -0.018 31.778 31.700 0.159 0.000 0.780 212 L N -1.904 119.386 121.223 0.112 0.000 2.700 212 L HA 0.380 4.738 4.340 0.030 0.000 0.234 212 L C 1.453 178.325 176.870 0.003 0.000 1.156 212 L CA 0.462 55.332 54.840 0.050 0.000 0.946 212 L CB -0.651 41.434 42.059 0.045 0.000 1.216 212 L HN 0.074 nan 8.230 nan 0.000 0.493 213 G N -0.290 108.494 108.800 -0.027 0.000 2.157 213 G HA2 -0.338 3.640 3.960 0.030 0.000 0.248 213 G HA3 -0.338 3.640 3.960 0.030 0.000 0.248 213 G C 0.556 175.478 174.900 0.038 0.000 0.979 213 G CA 0.319 45.375 45.100 -0.074 0.000 0.650 213 G HN 0.313 nan 8.290 nan 0.000 0.529 214 S N 0.012 115.743 115.700 0.052 0.000 3.550 214 S HA -0.160 4.328 4.470 0.030 0.000 0.372 214 S C 0.154 174.717 174.600 -0.062 0.000 0.966 214 S CA 1.245 59.450 58.200 0.009 0.000 1.229 214 S CB -0.415 62.843 63.200 0.097 0.000 0.917 214 S HN 0.686 nan 8.310 nan 0.000 0.496 215 P HA -0.118 nan 4.420 nan 0.000 0.219 215 P C 0.845 178.069 177.300 -0.128 0.000 1.146 215 P CA 1.661 64.734 63.100 -0.045 0.000 0.808 215 P CB -0.192 31.492 31.700 -0.027 0.000 0.779 216 D N -0.318 119.957 120.400 -0.208 0.000 2.328 216 D HA -0.051 4.606 4.640 0.030 0.000 0.221 216 D C 0.708 176.740 176.300 -0.447 0.000 1.072 216 D CA -0.255 53.575 54.000 -0.284 0.000 0.850 216 D CB -0.743 39.884 40.800 -0.289 0.000 0.922 216 D HN 0.269 nan 8.370 nan 0.000 0.516 217 R N 1.041 121.226 120.500 -0.525 0.000 2.585 217 R HA 0.077 4.435 4.340 0.030 0.000 0.275 217 R C -1.582 174.297 176.300 -0.702 0.000 1.018 217 R CA -0.778 54.823 56.100 -0.832 0.000 1.072 217 R CB -0.303 29.411 30.300 -0.976 0.000 0.953 217 R HN -0.123 nan 8.270 nan 0.000 0.419 218 P HA -0.170 nan 4.420 nan 0.000 0.218 218 P C 0.556 177.821 177.300 -0.057 0.000 1.148 218 P CA 1.470 64.431 63.100 -0.232 0.000 0.822 218 P CB -0.188 31.496 31.700 -0.025 0.000 0.784 219 W N -0.434 120.915 121.300 0.081 0.000 3.256 219 W HA 0.601 5.280 4.660 0.031 0.000 0.269 219 W C 0.314 176.889 176.519 0.093 0.000 1.310 219 W CA -0.437 56.957 57.345 0.081 0.000 1.673 219 W CB -1.310 28.207 29.460 0.094 0.000 1.115 219 W HN -0.119 nan 8.180 nan 0.000 0.686 220 A N 2.907 125.683 122.820 -0.073 0.000 2.548 220 A HA 0.137 4.475 4.320 0.030 0.000 0.247 220 A C 0.371 178.017 177.584 0.103 0.000 1.067 220 A CA 0.023 52.078 52.037 0.031 0.000 0.757 220 A CB -0.061 18.898 19.000 -0.067 0.000 0.996 220 A HN 0.414 nan 8.150 nan 0.000 0.504 221 K N 4.324 124.820 120.400 0.160 0.000 2.235 221 K HA 0.446 4.784 4.320 0.030 0.000 0.266 221 K C -2.063 174.592 176.600 0.091 0.000 0.980 221 K CA -1.783 54.581 56.287 0.127 0.000 0.849 221 K CB 1.338 33.933 32.500 0.159 0.000 1.098 221 K HN 0.286 nan 8.250 nan 0.000 0.445 222 P HA -0.239 nan 4.420 nan 0.000 0.230 222 P C -0.253 177.063 177.300 0.026 0.000 1.153 222 P CA 1.516 64.637 63.100 0.034 0.000 0.891 222 P CB 0.221 31.938 31.700 0.027 0.000 0.773 223 E N -1.054 119.165 120.200 0.032 0.000 4.170 223 E HA 0.157 4.525 4.350 0.030 0.000 0.215 223 E C -0.750 175.847 176.600 -0.005 0.000 1.119 223 E CA -0.274 56.129 56.400 0.005 0.000 1.396 223 E CB -0.378 29.318 29.700 -0.006 0.000 1.182 223 E HN 0.115 nan 8.360 nan 0.000 0.438 224 D N 0.706 121.121 120.400 0.026 0.000 2.294 224 D HA 0.329 4.987 4.640 0.030 0.000 0.250 224 D C -2.129 174.087 176.300 -0.140 0.000 1.058 224 D CA -1.714 52.298 54.000 0.019 0.000 0.950 224 D CB 0.931 41.885 40.800 0.257 0.000 1.158 224 D HN -0.021 nan 8.370 nan 0.000 0.453 225 P HA 0.026 nan 4.420 nan 0.000 0.266 225 P C -0.694 176.511 177.300 -0.159 0.000 1.193 225 P CA -0.037 62.776 63.100 -0.478 0.000 0.770 225 P CB 0.452 31.519 31.700 -1.054 0.000 0.836 226 S N 2.231 117.926 115.700 -0.008 0.000 2.718 226 S HA 0.279 4.767 4.470 0.030 0.000 0.294 226 S C 1.042 175.672 174.600 0.050 0.000 1.157 226 S CA -0.688 57.538 58.200 0.043 0.000 1.121 226 S CB -0.291 62.914 63.200 0.010 0.000 1.015 226 S HN 0.293 nan 8.310 nan 0.000 0.479 227 L N 3.906 125.123 121.223 -0.010 0.000 2.046 227 L HA -0.076 4.282 4.340 0.030 0.000 0.208 227 L C 1.831 178.654 176.870 -0.079 0.000 1.077 227 L CA 0.878 55.616 54.840 -0.169 0.000 0.747 227 L CB -0.294 41.595 42.059 -0.283 0.000 0.896 227 L HN 0.549 nan 8.230 nan 0.000 0.432 228 L N -0.377 120.823 121.223 -0.039 0.000 2.261 228 L HA -0.195 4.163 4.340 0.030 0.000 0.216 228 L C 1.841 178.699 176.870 -0.020 0.000 1.114 228 L CA 1.676 56.502 54.840 -0.023 0.000 0.777 228 L CB -0.741 41.311 42.059 -0.012 0.000 0.910 228 L HN 0.283 nan 8.230 nan 0.000 0.440 229 E N -1.671 118.518 120.200 -0.018 0.000 2.548 229 E HA 0.022 4.390 4.350 0.030 0.000 0.206 229 E C 0.056 176.642 176.600 -0.024 0.000 1.005 229 E CA -0.237 56.151 56.400 -0.019 0.000 0.951 229 E CB 0.343 30.033 29.700 -0.017 0.000 1.035 229 E HN 0.196 nan 8.360 nan 0.000 0.470 230 D N 1.581 121.967 120.400 -0.024 0.000 2.382 230 D HA -0.026 4.631 4.640 0.030 0.000 0.259 230 D C -1.387 174.878 176.300 -0.057 0.000 1.224 230 D CA -1.737 52.241 54.000 -0.037 0.000 0.894 230 D CB 1.276 42.056 40.800 -0.033 0.000 1.127 230 D HN -0.004 nan 8.370 nan 0.000 0.487 231 P HA -0.152 nan 4.420 nan 0.000 0.216 231 P C 1.181 178.450 177.300 -0.052 0.000 1.150 231 P CA 1.005 64.074 63.100 -0.051 0.000 0.837 231 P CB 0.376 32.045 31.700 -0.051 0.000 0.786 232 R N -0.428 120.012 120.500 -0.098 0.000 2.081 232 R HA -0.006 4.351 4.340 0.030 0.000 0.235 232 R C 2.579 178.887 176.300 0.013 0.000 1.131 232 R CA 1.189 57.244 56.100 -0.075 0.000 0.960 232 R CB -0.727 29.405 30.300 -0.280 0.000 0.856 232 R HN 0.250 nan 8.270 nan 0.000 0.436 233 I N 0.775 121.336 120.570 -0.015 0.000 2.439 233 I HA -0.195 3.993 4.170 0.030 0.000 0.251 233 I C 1.993 178.125 176.117 0.025 0.000 1.139 233 I CA 1.054 62.378 61.300 0.040 0.000 1.438 233 I CB -0.191 37.810 38.000 0.002 0.000 1.085 233 I HN 0.090 nan 8.210 nan 0.000 0.427 234 K N 1.258 121.659 120.400 0.001 0.000 2.097 234 K HA -0.107 4.231 4.320 0.030 0.000 0.206 234 K C 2.297 178.902 176.600 0.009 0.000 1.049 234 K CA 1.480 57.766 56.287 -0.001 0.000 0.933 234 K CB -0.216 32.277 32.500 -0.013 0.000 0.717 234 K HN 0.295 nan 8.250 nan 0.000 0.442 235 A N 1.679 124.507 122.820 0.014 0.000 1.902 235 A HA -0.132 4.206 4.320 0.030 0.000 0.217 235 A C 2.136 179.740 177.584 0.033 0.000 1.181 235 A CA 1.209 53.256 52.037 0.016 0.000 0.623 235 A CB -0.531 18.480 19.000 0.019 0.000 0.818 235 A HN 0.163 nan 8.150 nan 0.000 0.443 236 I N -0.375 120.236 120.570 0.068 0.000 2.315 236 I HA -0.248 3.940 4.170 0.030 0.000 0.248 236 I C 2.939 179.156 176.117 0.167 0.000 1.117 236 I CA 0.926 62.299 61.300 0.122 0.000 1.404 236 I CB -0.294 37.790 38.000 0.141 0.000 1.071 236 I HN 0.364 nan 8.210 nan 0.000 0.419 237 A N 0.829 123.705 122.820 0.093 0.000 1.873 237 A HA -0.149 4.189 4.320 0.030 0.000 0.215 237 A C 2.576 180.173 177.584 0.022 0.000 1.186 237 A CA 1.761 53.830 52.037 0.053 0.000 0.616 237 A CB -0.870 18.133 19.000 0.005 0.000 0.823 237 A HN 0.406 nan 8.150 nan 0.000 0.442 238 A N -0.041 122.781 122.820 0.004 0.000 1.892 238 A HA -0.236 4.101 4.320 0.030 0.000 0.218 238 A C 2.164 179.724 177.584 -0.039 0.000 1.188 238 A CA 2.130 54.155 52.037 -0.020 0.000 0.631 238 A CB -0.547 18.442 19.000 -0.018 0.000 0.822 238 A HN 0.518 nan 8.150 nan 0.000 0.447 239 K N -1.208 119.158 120.400 -0.058 0.000 2.211 239 K HA -0.206 4.131 4.320 0.030 0.000 0.204 239 K C 1.118 177.570 176.600 -0.247 0.000 1.047 239 K CA 1.587 57.780 56.287 -0.157 0.000 0.935 239 K CB -0.255 32.118 32.500 -0.211 0.000 0.728 239 K HN 0.712 nan 8.250 nan 0.000 0.452 240 H N -0.334 118.706 119.070 -0.049 0.000 2.586 240 H HA 0.103 4.677 4.556 0.030 0.000 0.273 240 H C -0.055 175.177 175.328 -0.161 0.000 0.997 240 H CA 0.125 56.121 56.048 -0.087 0.000 1.177 240 H CB 0.291 29.982 29.762 -0.118 0.000 1.471 240 H HN 0.275 nan 8.280 nan 0.000 0.538 241 N N 1.049 119.723 118.700 -0.043 0.000 2.735 241 N HA -0.155 4.603 4.740 0.030 0.000 0.248 241 N C -0.656 174.775 175.510 -0.132 0.000 1.083 241 N CA 0.627 53.635 53.050 -0.070 0.000 0.703 241 N CB -0.127 38.330 38.487 -0.051 0.000 1.005 241 N HN 0.171 nan 8.380 nan 0.000 0.550 242 K N -0.621 119.670 120.400 -0.181 0.000 2.395 242 K HA 0.528 4.865 4.320 0.030 0.000 0.245 242 K C 0.490 177.003 176.600 -0.145 0.000 1.017 242 K CA -0.455 55.674 56.287 -0.264 0.000 0.852 242 K CB 1.056 33.182 32.500 -0.623 0.000 1.311 242 K HN 0.169 nan 8.250 nan 0.000 0.452 243 T N -2.562 111.926 114.554 -0.110 0.000 2.849 243 T HA 0.069 4.437 4.350 0.030 0.000 0.284 243 T C 1.501 176.181 174.700 -0.034 0.000 1.004 243 T CA 0.084 62.153 62.100 -0.052 0.000 1.021 243 T CB 0.688 69.540 68.868 -0.026 0.000 1.013 243 T HN 0.663 nan 8.240 nan 0.000 0.527 244 T N -1.163 113.383 114.554 -0.014 0.000 2.833 244 T HA -0.041 4.327 4.350 0.030 0.000 0.269 244 T C 2.256 176.965 174.700 0.015 0.000 1.054 244 T CA 0.931 63.031 62.100 0.000 0.000 1.135 244 T CB -0.911 67.954 68.868 -0.005 0.000 0.869 244 T HN 0.824 nan 8.240 nan 0.000 0.466 245 A N 1.548 124.377 122.820 0.016 0.000 1.898 245 A HA -0.079 4.259 4.320 0.030 0.000 0.216 245 A C 2.468 180.085 177.584 0.054 0.000 1.181 245 A CA 1.547 53.605 52.037 0.035 0.000 0.620 245 A CB -0.801 18.220 19.000 0.034 0.000 0.819 245 A HN 0.639 nan 8.150 nan 0.000 0.442 246 Q N -0.645 119.181 119.800 0.043 0.000 2.119 246 Q HA -0.088 4.270 4.340 0.030 0.000 0.201 246 Q C 2.102 178.208 176.000 0.177 0.000 0.972 246 Q CA 1.460 57.311 55.803 0.079 0.000 0.847 246 Q CB -0.266 28.473 28.738 0.001 0.000 0.903 246 Q HN 0.485 nan 8.270 nan 0.000 0.433 247 V N 0.896 120.891 119.914 0.135 0.000 2.307 247 V HA -0.239 3.899 4.120 0.030 0.000 0.245 247 V C 2.076 178.261 176.094 0.151 0.000 1.045 247 V CA 1.473 63.887 62.300 0.190 0.000 1.024 247 V CB -0.360 31.523 31.823 0.099 0.000 0.651 247 V HN 0.356 nan 8.190 nan 0.000 0.449 248 L N -0.859 120.429 121.223 0.109 0.000 2.191 248 L HA -0.146 4.212 4.340 0.030 0.000 0.212 248 L C 2.173 179.141 176.870 0.163 0.000 1.103 248 L CA 1.429 56.350 54.840 0.135 0.000 0.769 248 L CB -0.372 41.740 42.059 0.088 0.000 0.908 248 L HN 0.300 nan 8.230 nan 0.000 0.438 249 I N -1.015 119.620 120.570 0.108 0.000 2.585 249 I HA -0.151 4.037 4.170 0.030 0.000 0.254 249 I C 2.659 178.770 176.117 -0.010 0.000 1.129 249 I CA 0.393 61.724 61.300 0.051 0.000 1.455 249 I CB -0.035 37.978 38.000 0.022 0.000 1.111 249 I HN 0.116 nan 8.210 nan 0.000 0.433 250 R N 1.026 121.525 120.500 -0.002 0.000 2.115 250 R HA -0.187 4.171 4.340 0.030 0.000 0.230 250 R C 2.146 178.412 176.300 -0.056 0.000 1.111 250 R CA 1.382 57.395 56.100 -0.146 0.000 0.976 250 R CB -0.768 29.367 30.300 -0.276 0.000 0.870 250 R HN 0.208 nan 8.270 nan 0.000 0.445 251 F N 2.522 122.413 119.950 -0.099 0.000 2.027 251 F HA -0.130 4.415 4.527 0.030 0.000 0.297 251 F C -0.994 174.759 175.800 -0.078 0.000 1.129 251 F CA 1.520 59.476 58.000 -0.075 0.000 1.195 251 F CB -1.295 37.692 39.000 -0.021 0.000 0.960 251 F HN 0.098 nan 8.300 nan 0.000 0.485 252 P HA -0.193 nan 4.420 nan 0.000 0.218 252 P C 2.080 179.236 177.300 -0.240 0.000 1.149 252 P CA 1.949 64.835 63.100 -0.357 0.000 0.817 252 P CB -0.380 31.208 31.700 -0.186 0.000 0.785 253 M N -0.573 118.918 119.600 -0.182 0.000 2.108 253 M HA -0.177 4.321 4.480 0.030 0.000 0.261 253 M C 2.231 178.430 176.300 -0.169 0.000 1.066 253 M CA 1.848 57.044 55.300 -0.174 0.000 1.107 253 M CB -0.808 31.655 32.600 -0.228 0.000 1.356 253 M HN -0.027 nan 8.290 nan 0.000 0.406 254 Q N -0.422 119.270 119.800 -0.179 0.000 2.482 254 Q HA -0.023 4.335 4.340 0.030 0.000 0.209 254 Q C 1.084 176.997 176.000 -0.146 0.000 0.961 254 Q CA 0.483 56.197 55.803 -0.148 0.000 0.945 254 Q CB 0.159 28.823 28.738 -0.124 0.000 1.012 254 Q HN 0.468 nan 8.270 nan 0.000 0.515 255 R N 0.057 120.439 120.500 -0.198 0.000 2.427 255 R HA 0.127 4.485 4.340 0.030 0.000 0.262 255 R C -0.340 175.873 176.300 -0.145 0.000 0.943 255 R CA -0.060 55.923 56.100 -0.193 0.000 1.081 255 R CB 0.169 30.290 30.300 -0.299 0.000 1.166 255 R HN 0.242 nan 8.270 nan 0.000 0.534 256 N N 0.541 119.166 118.700 -0.124 0.000 2.754 256 N HA -0.160 4.598 4.740 0.030 0.000 0.248 256 N C -1.198 174.258 175.510 -0.090 0.000 1.093 256 N CA 0.421 53.414 53.050 -0.094 0.000 0.699 256 N CB -0.883 37.558 38.487 -0.077 0.000 1.016 256 N HN 0.169 nan 8.380 nan 0.000 0.552 257 L N -0.680 120.480 121.223 -0.106 0.000 2.322 257 L HA 0.715 5.073 4.340 0.030 0.000 0.269 257 L C 0.528 177.364 176.870 -0.057 0.000 1.012 257 L CA -1.299 53.490 54.840 -0.085 0.000 0.815 257 L CB 1.419 43.411 42.059 -0.112 0.000 1.295 257 L HN -0.212 nan 8.230 nan 0.000 0.438 258 V N 1.762 121.664 119.914 -0.019 0.000 2.567 258 V HA 0.407 4.545 4.120 0.030 0.000 0.289 258 V C -0.175 175.946 176.094 0.044 0.000 1.049 258 V CA -0.476 61.840 62.300 0.027 0.000 0.969 258 V CB 2.092 33.956 31.823 0.067 0.000 0.995 258 V HN 0.459 nan 8.190 nan 0.000 0.471 259 V N 6.731 126.675 119.914 0.051 0.000 2.656 259 V HA 0.624 4.761 4.120 0.030 0.000 0.307 259 V C -0.452 175.685 176.094 0.072 0.000 1.051 259 V CA -0.584 61.750 62.300 0.056 0.000 0.893 259 V CB 1.923 33.758 31.823 0.019 0.000 0.999 259 V HN 0.786 nan 8.190 nan 0.000 0.426 260 I N 5.091 125.719 120.570 0.096 0.000 2.833 260 I HA 0.564 4.752 4.170 0.030 0.000 0.286 260 I C -2.609 173.581 176.117 0.121 0.000 1.287 260 I CA -1.852 59.494 61.300 0.076 0.000 1.046 260 I CB 1.299 39.327 38.000 0.047 0.000 1.612 260 I HN 0.373 nan 8.210 nan 0.000 0.585 261 P HA 0.094 nan 4.420 nan 0.000 0.271 261 P C -0.770 176.591 177.300 0.102 0.000 1.218 261 P CA -0.085 63.092 63.100 0.128 0.000 0.780 261 P CB 1.433 33.213 31.700 0.134 0.000 0.901 262 K N 1.654 122.093 120.400 0.064 0.000 2.164 262 K HA 0.547 4.885 4.320 0.030 0.000 0.258 262 K C -1.099 175.492 176.600 -0.016 0.000 0.951 262 K CA -0.489 55.806 56.287 0.013 0.000 0.844 262 K CB 1.157 33.649 32.500 -0.014 0.000 1.099 262 K HN 0.499 nan 8.250 nan 0.000 0.435 263 S N 1.999 117.674 115.700 -0.043 0.000 2.556 263 S HA 0.298 4.786 4.470 0.030 0.000 0.280 263 S C -0.379 174.179 174.600 -0.071 0.000 1.141 263 S CA -0.411 57.759 58.200 -0.049 0.000 0.883 263 S CB 0.980 64.170 63.200 -0.017 0.000 1.103 263 S HN 0.431 nan 8.310 nan 0.000 0.453 264 V N 0.802 120.676 119.914 -0.067 0.000 3.477 264 V HA 0.454 4.592 4.120 0.030 0.000 0.297 264 V C 0.319 176.382 176.094 -0.051 0.000 1.433 264 V CA 0.030 62.291 62.300 -0.065 0.000 1.052 264 V CB 0.145 31.928 31.823 -0.066 0.000 0.895 264 V HN 0.704 nan 8.190 nan 0.000 0.438 265 T N 3.505 118.034 114.554 -0.042 0.000 2.738 265 T HA 0.370 4.738 4.350 0.030 0.000 0.298 265 T C -1.699 172.990 174.700 -0.017 0.000 0.962 265 T CA -0.766 61.318 62.100 -0.027 0.000 0.972 265 T CB 1.584 70.440 68.868 -0.019 0.000 0.928 265 T HN 0.175 nan 8.240 nan 0.000 0.474 266 P HA -0.176 nan 4.420 nan 0.000 0.216 266 P C 1.211 178.521 177.300 0.017 0.000 1.157 266 P CA 1.228 64.323 63.100 -0.007 0.000 0.880 266 P CB 0.257 31.952 31.700 -0.008 0.000 0.791 267 E N -0.769 119.442 120.200 0.018 0.000 2.110 267 E HA -0.137 4.231 4.350 0.030 0.000 0.193 267 E C 2.092 178.722 176.600 0.049 0.000 0.988 267 E CA 1.082 57.501 56.400 0.032 0.000 0.804 267 E CB -0.560 29.153 29.700 0.021 0.000 0.745 267 E HN 0.242 nan 8.360 nan 0.000 0.458 268 R N 0.171 120.695 120.500 0.041 0.000 2.090 268 R HA 0.063 4.421 4.340 0.030 0.000 0.228 268 R C 2.344 178.704 176.300 0.100 0.000 1.110 268 R CA 0.876 57.011 56.100 0.057 0.000 0.973 268 R CB -0.285 30.035 30.300 0.033 0.000 0.869 268 R HN 0.177 nan 8.270 nan 0.000 0.440 269 I N 0.673 121.291 120.570 0.080 0.000 2.208 269 I HA -0.297 3.891 4.170 0.030 0.000 0.245 269 I C 2.533 178.818 176.117 0.280 0.000 1.097 269 I CA 1.406 62.775 61.300 0.115 0.000 1.363 269 I CB -0.347 37.632 38.000 -0.036 0.000 1.051 269 I HN 0.219 nan 8.210 nan 0.000 0.413 270 A N 0.198 123.134 122.820 0.193 0.000 1.897 270 A HA -0.245 4.093 4.320 0.030 0.000 0.215 270 A C 2.320 180.043 177.584 0.231 0.000 1.181 270 A CA 1.722 53.889 52.037 0.217 0.000 0.620 270 A CB -0.629 18.448 19.000 0.129 0.000 0.821 270 A HN 0.513 nan 8.150 nan 0.000 0.443 271 E N 0.103 120.401 120.200 0.164 0.000 2.077 271 E HA -0.253 4.115 4.350 0.030 0.000 0.193 271 E C 1.416 178.110 176.600 0.157 0.000 0.989 271 E CA 1.480 57.959 56.400 0.132 0.000 0.800 271 E CB -0.226 29.524 29.700 0.083 0.000 0.746 271 E HN 0.510 nan 8.360 nan 0.000 0.452 272 N N -0.209 118.611 118.700 0.200 0.000 2.364 272 N HA -0.133 4.625 4.740 0.030 0.000 0.183 272 N C 1.173 176.805 175.510 0.204 0.000 1.022 272 N CA 0.709 53.881 53.050 0.203 0.000 0.883 272 N CB -0.296 38.349 38.487 0.263 0.000 0.965 272 N HN 0.243 nan 8.380 nan 0.000 0.438 273 F N 1.166 121.167 119.950 0.085 0.000 2.664 273 F HA 0.172 4.717 4.527 0.029 0.000 0.296 273 F C 0.482 176.341 175.800 0.097 0.000 1.125 273 F CA 0.226 58.214 58.000 -0.019 0.000 1.444 273 F CB 0.312 39.255 39.000 -0.095 0.000 1.114 273 F HN -0.207 nan 8.300 nan 0.000 0.576 274 K N 1.248 121.752 120.400 0.173 0.000 2.751 274 K HA 0.175 4.512 4.320 0.030 0.000 0.252 274 K C 0.348 176.995 176.600 0.078 0.000 1.277 274 K CA 0.082 56.454 56.287 0.141 0.000 1.226 274 K CB 0.096 32.685 32.500 0.149 0.000 1.658 274 K HN 0.185 nan 8.250 nan 0.000 0.303 275 V N -2.818 117.040 119.914 -0.092 0.000 3.166 275 V HA 0.224 4.362 4.120 0.030 0.000 0.332 275 V C 0.431 176.275 176.094 -0.417 0.000 1.434 275 V CA -0.225 61.994 62.300 -0.136 0.000 1.121 275 V CB -0.675 30.965 31.823 -0.305 0.000 1.062 275 V HN 0.288 nan 8.190 nan 0.000 0.489 276 F N 2.027 121.920 119.950 -0.096 0.000 2.695 276 F HA 0.306 4.850 4.527 0.029 0.000 0.303 276 F C 1.724 177.494 175.800 -0.051 0.000 1.091 276 F CA 0.268 58.187 58.000 -0.136 0.000 1.300 276 F CB 0.431 39.322 39.000 -0.183 0.000 1.071 276 F HN 0.341 nan 8.300 nan 0.000 0.578 277 D N 0.104 120.619 120.400 0.193 0.000 2.340 277 D HA 0.039 4.697 4.640 0.030 0.000 0.217 277 D C 0.132 176.579 176.300 0.245 0.000 1.081 277 D CA 0.131 54.242 54.000 0.186 0.000 0.842 277 D CB -0.496 40.407 40.800 0.171 0.000 0.934 277 D HN 0.249 nan 8.370 nan 0.000 0.511 278 F N -0.833 119.104 119.950 -0.022 0.000 2.685 278 F HA 0.734 5.279 4.527 0.030 0.000 0.315 278 F C -1.480 174.275 175.800 -0.075 0.000 1.126 278 F CA -1.459 56.521 58.000 -0.033 0.000 0.950 278 F CB 1.518 40.495 39.000 -0.039 0.000 1.360 278 F HN -0.185 nan 8.300 nan 0.000 0.469 279 E N 2.029 122.114 120.200 -0.190 0.000 2.292 279 E HA 0.530 4.897 4.350 0.030 0.000 0.272 279 E C -1.937 174.533 176.600 -0.216 0.000 0.881 279 E CA -0.828 55.382 56.400 -0.315 0.000 0.754 279 E CB 2.135 31.766 29.700 -0.115 0.000 1.201 279 E HN 0.853 nan 8.360 nan 0.000 0.425 280 L N 3.248 124.308 121.223 -0.272 0.000 2.326 280 L HA 0.296 4.654 4.340 0.030 0.000 0.278 280 L C 0.604 177.478 176.870 0.007 0.000 1.092 280 L CA -0.506 54.263 54.840 -0.118 0.000 0.810 280 L CB 1.334 43.342 42.059 -0.086 0.000 1.153 280 L HN 0.623 nan 8.230 nan 0.000 0.439 281 S N 1.099 116.860 115.700 0.102 0.000 2.600 281 S HA 0.107 4.595 4.470 0.030 0.000 0.265 281 S C 1.139 175.766 174.600 0.044 0.000 1.325 281 S CA -0.442 57.803 58.200 0.074 0.000 1.002 281 S CB 1.323 64.579 63.200 0.094 0.000 0.921 281 S HN 0.628 nan 8.310 nan 0.000 0.554 282 S N 0.641 116.357 115.700 0.027 0.000 2.383 282 S HA -0.203 4.285 4.470 0.030 0.000 0.229 282 S C 1.902 176.514 174.600 0.018 0.000 1.030 282 S CA 1.417 59.627 58.200 0.018 0.000 1.002 282 S CB -0.630 62.575 63.200 0.009 0.000 0.829 282 S HN 0.828 nan 8.310 nan 0.000 0.467 283 Q N 0.944 120.756 119.800 0.021 0.000 2.084 283 Q HA -0.188 4.170 4.340 0.030 0.000 0.202 283 Q C 1.361 177.365 176.000 0.006 0.000 0.978 283 Q CA 1.524 57.334 55.803 0.012 0.000 0.844 283 Q CB -0.103 28.646 28.738 0.017 0.000 0.898 283 Q HN 0.383 nan 8.270 nan 0.000 0.426 284 D N -0.170 120.250 120.400 0.034 0.000 2.104 284 D HA -0.184 4.474 4.640 0.030 0.000 0.194 284 D C 1.911 178.198 176.300 -0.022 0.000 0.994 284 D CA 1.215 55.234 54.000 0.032 0.000 0.830 284 D CB -0.098 40.766 40.800 0.106 0.000 0.959 284 D HN 0.299 nan 8.370 nan 0.000 0.452 285 M N 0.345 119.962 119.600 0.028 0.000 2.080 285 M HA -0.110 4.387 4.480 0.030 0.000 0.260 285 M C 2.235 178.565 176.300 0.050 0.000 1.068 285 M CA 1.257 56.616 55.300 0.098 0.000 1.109 285 M CB -1.369 31.302 32.600 0.119 0.000 1.342 285 M HN -0.036 nan 8.290 nan 0.000 0.405 286 T N 0.379 114.933 114.554 -0.000 0.000 2.867 286 T HA -0.088 4.280 4.350 0.030 0.000 0.268 286 T C 1.846 176.474 174.700 -0.120 0.000 1.057 286 T CA 1.749 63.830 62.100 -0.030 0.000 1.136 286 T CB -0.228 68.627 68.868 -0.023 0.000 0.874 286 T HN 0.411 nan 8.240 nan 0.000 0.466 287 T N 2.446 116.898 114.554 -0.170 0.000 2.737 287 T HA -0.003 4.365 4.350 0.030 0.000 0.265 287 T C 1.855 176.121 174.700 -0.724 0.000 1.038 287 T CA 0.607 62.512 62.100 -0.326 0.000 1.144 287 T CB -0.350 68.394 68.868 -0.206 0.000 0.866 287 T HN 0.065 nan 8.240 nan 0.000 0.434 288 L N 0.952 121.814 121.223 -0.602 0.000 2.042 288 L HA 0.011 4.369 4.340 0.030 0.000 0.210 288 L C 2.308 178.851 176.870 -0.545 0.000 1.076 288 L CA 1.455 55.828 54.840 -0.778 0.000 0.749 288 L CB -1.270 40.200 42.059 -0.982 0.000 0.893 288 L HN 0.306 nan 8.230 nan 0.000 0.432 289 L N -0.814 120.285 121.223 -0.207 0.000 2.141 289 L HA -0.181 4.177 4.340 0.030 0.000 0.209 289 L C 2.483 179.330 176.870 -0.039 0.000 1.094 289 L CA 1.268 56.130 54.840 0.037 0.000 0.763 289 L CB -0.518 41.599 42.059 0.098 0.000 0.908 289 L HN 0.416 nan 8.230 nan 0.000 0.437 290 S N -1.274 114.315 115.700 -0.185 0.000 2.547 290 S HA -0.149 4.339 4.470 0.030 0.000 0.235 290 S C 1.582 176.229 174.600 0.078 0.000 0.980 290 S CA 0.465 58.614 58.200 -0.085 0.000 0.941 290 S CB -0.419 62.709 63.200 -0.119 0.000 0.763 290 S HN 0.384 nan 8.310 nan 0.000 0.532 291 Y N 1.981 122.336 120.300 0.092 0.000 2.529 291 Y HA 0.362 4.929 4.550 0.029 0.000 0.290 291 Y C 1.001 177.033 175.900 0.221 0.000 1.177 291 Y CA -1.563 56.627 58.100 0.151 0.000 1.305 291 Y CB -1.538 37.040 38.460 0.196 0.000 1.047 291 Y HN 0.357 nan 8.280 nan 0.000 0.522 292 N N 2.028 120.917 118.700 0.315 0.000 2.356 292 N HA -0.086 4.672 4.740 0.030 0.000 0.252 292 N C 0.540 176.179 175.510 0.216 0.000 1.241 292 N CA 0.438 53.655 53.050 0.278 0.000 0.861 292 N CB 0.415 39.007 38.487 0.176 0.000 1.075 292 N HN 0.315 nan 8.380 nan 0.000 0.461 293 R N 1.513 122.151 120.500 0.231 0.000 2.549 293 R HA 0.283 4.641 4.340 0.030 0.000 0.399 293 R C -0.375 176.044 176.300 0.198 0.000 0.964 293 R CA -0.616 55.573 56.100 0.149 0.000 1.173 293 R CB -0.218 30.102 30.300 0.034 0.000 1.535 293 R HN 0.460 nan 8.270 nan 0.000 0.551 294 N N 0.860 119.688 118.700 0.213 0.000 2.721 294 N HA -0.204 4.554 4.740 0.030 0.000 0.249 294 N C -1.294 174.367 175.510 0.252 0.000 1.072 294 N CA 1.126 54.282 53.050 0.176 0.000 0.710 294 N CB -0.965 37.597 38.487 0.125 0.000 0.993 294 N HN 0.446 nan 8.380 nan 0.000 0.547 295 W N 1.991 123.384 121.300 0.155 0.000 2.357 295 W HA 0.357 5.036 4.660 0.032 0.000 0.317 295 W C 0.447 177.120 176.519 0.257 0.000 1.101 295 W CA -0.817 56.644 57.345 0.193 0.000 1.380 295 W CB 0.367 29.957 29.460 0.215 0.000 1.266 295 W HN 0.001 nan 8.180 nan 0.000 0.419 296 R N 5.330 125.699 120.500 -0.218 0.000 2.255 296 R HA 0.284 4.642 4.340 0.030 0.000 0.326 296 R C 0.788 176.836 176.300 -0.421 0.000 0.986 296 R CA -0.061 55.873 56.100 -0.276 0.000 0.847 296 R CB 1.322 31.481 30.300 -0.234 0.000 1.111 296 R HN 0.584 nan 8.270 nan 0.000 0.452 297 V N 1.180 120.894 119.914 -0.333 0.000 3.174 297 V HA 0.162 4.300 4.120 0.030 0.000 0.254 297 V C 0.570 176.893 176.094 0.381 0.000 1.120 297 V CA 0.174 62.407 62.300 -0.113 0.000 1.114 297 V CB 0.343 32.063 31.823 -0.173 0.000 0.756 297 V HN 0.627 nan 8.190 nan 0.000 0.467 298 C N 2.630 122.156 119.300 0.377 0.000 2.146 298 C HA 0.877 5.355 4.460 0.030 0.000 0.338 298 C C 0.462 175.721 174.990 0.449 0.000 1.074 298 C CA 0.256 59.613 59.018 0.565 0.000 1.527 298 C CB -1.523 26.656 27.740 0.731 0.000 1.915 298 C HN 0.891 nan 8.230 nan 0.000 0.453 299 A N 4.602 127.540 122.820 0.196 0.000 2.601 299 A HA 0.845 5.183 4.320 0.030 0.000 0.291 299 A C -2.127 175.385 177.584 -0.119 0.000 1.075 299 A CA -0.461 51.706 52.037 0.217 0.000 0.671 299 A CB 1.055 20.230 19.000 0.292 0.000 1.277 299 A HN 0.597 nan 8.150 nan 0.000 0.417 300 L N 0.950 122.144 121.223 -0.050 0.000 2.476 300 L HA 0.482 4.840 4.340 0.030 0.000 0.269 300 L C 0.466 177.266 176.870 -0.116 0.000 0.965 300 L CA -0.493 54.231 54.840 -0.194 0.000 0.845 300 L CB 1.700 43.627 42.059 -0.221 0.000 1.259 300 L HN 0.804 nan 8.230 nan 0.000 0.403 301 L N 2.699 123.836 121.223 -0.143 0.000 2.127 301 L HA -0.124 4.234 4.340 0.030 0.000 0.211 301 L C 2.232 179.012 176.870 -0.151 0.000 1.089 301 L CA 2.296 57.057 54.840 -0.131 0.000 0.757 301 L CB -0.279 41.721 42.059 -0.098 0.000 0.899 301 L HN 0.901 nan 8.230 nan 0.000 0.434 302 S N -3.056 112.559 115.700 -0.141 0.000 2.500 302 S HA -0.153 4.335 4.470 0.030 0.000 0.239 302 S C 1.692 176.214 174.600 -0.129 0.000 0.989 302 S CA 0.943 59.066 58.200 -0.128 0.000 0.951 302 S CB -1.166 61.959 63.200 -0.126 0.000 0.759 302 S HN 0.518 nan 8.310 nan 0.000 0.523 303 C N 2.097 121.319 119.300 -0.131 0.000 3.038 303 C HA 0.271 4.749 4.460 0.030 0.000 0.279 303 C C 2.774 177.609 174.990 -0.260 0.000 1.276 303 C CA 0.140 59.111 59.018 -0.080 0.000 1.697 303 C CB -1.119 26.651 27.740 0.051 0.000 2.032 303 C HN 0.829 nan 8.230 nan 0.000 0.636 304 T N -1.593 112.631 114.554 -0.550 0.000 2.977 304 T HA -0.107 4.260 4.350 0.030 0.000 0.271 304 T C 1.498 176.025 174.700 -0.289 0.000 1.105 304 T CA 1.806 63.353 62.100 -0.921 0.000 1.116 304 T CB -0.308 68.213 68.868 -0.578 0.000 0.878 304 T HN 0.400 nan 8.240 nan 0.000 0.509 305 S N -0.103 115.519 115.700 -0.130 0.000 2.548 305 S HA 0.098 4.586 4.470 0.030 0.000 0.215 305 S C 0.616 175.229 174.600 0.022 0.000 0.976 305 S CA -0.522 57.659 58.200 -0.031 0.000 0.908 305 S CB -0.404 62.762 63.200 -0.057 0.000 0.781 305 S HN 0.674 nan 8.310 nan 0.000 0.519 306 H N 3.124 122.177 119.070 -0.029 0.000 2.848 306 H HA 0.050 4.621 4.556 0.025 0.000 0.341 306 H C 1.379 176.735 175.328 0.048 0.000 1.060 306 H CA 0.722 56.780 56.048 0.016 0.000 1.444 306 H CB 0.722 30.518 29.762 0.057 0.000 1.446 306 H HN 0.256 nan 8.280 nan 0.000 0.583 307 K N 3.403 123.773 120.400 -0.049 0.000 2.211 307 K HA -0.134 4.204 4.320 0.030 0.000 0.204 307 K C 0.019 176.729 176.600 0.183 0.000 1.047 307 K CA 1.831 58.148 56.287 0.051 0.000 0.935 307 K CB 0.272 32.736 32.500 -0.060 0.000 0.728 307 K HN 0.441 nan 8.250 nan 0.000 0.452 308 D N 0.200 120.860 120.400 0.434 0.000 2.388 308 D HA -0.013 4.645 4.640 0.030 0.000 0.221 308 D C -0.658 175.618 176.300 -0.040 0.000 1.133 308 D CA -0.292 53.780 54.000 0.121 0.000 0.831 308 D CB -0.192 40.623 40.800 0.026 0.000 0.962 308 D HN 0.191 nan 8.370 nan 0.000 0.502 309 Y N 3.406 123.658 120.300 -0.081 0.000 2.721 309 Y HA 0.005 4.570 4.550 0.026 0.000 0.329 309 Y C -1.264 174.411 175.900 -0.375 0.000 1.211 309 Y CA -1.285 56.648 58.100 -0.278 0.000 1.512 309 Y CB 0.962 39.251 38.460 -0.285 0.000 1.249 309 Y HN -0.035 nan 8.280 nan 0.000 0.549 310 P HA -0.069 nan 4.420 nan 0.000 0.235 310 P C 0.201 177.089 177.300 -0.686 0.000 1.177 310 P CA 1.009 63.599 63.100 -0.849 0.000 0.785 310 P CB 0.140 31.314 31.700 -0.876 0.000 0.885 311 F N -1.173 118.317 119.950 -0.767 0.000 2.660 311 F HA 0.215 4.763 4.527 0.036 0.000 0.297 311 F C 1.942 177.727 175.800 -0.024 0.000 1.132 311 F CA -0.393 57.405 58.000 -0.336 0.000 1.372 311 F CB -1.096 37.735 39.000 -0.282 0.000 1.003 311 F HN 0.002 nan 8.300 nan 0.000 0.524 312 H N -0.593 118.615 119.070 0.229 0.000 2.465 312 H HA 0.120 4.693 4.556 0.028 0.000 0.289 312 H C 0.980 176.391 175.328 0.139 0.000 1.022 312 H CA 0.484 56.668 56.048 0.227 0.000 1.340 312 H CB 0.248 30.130 29.762 0.201 0.000 1.437 312 H HN 0.084 nan 8.280 nan 0.000 0.539 313 E N 1.224 121.542 120.200 0.196 0.000 2.390 313 E HA -0.048 4.320 4.350 0.030 0.000 0.261 313 E C 1.304 178.001 176.600 0.162 0.000 1.076 313 E CA -0.011 56.458 56.400 0.114 0.000 0.905 313 E CB 1.224 30.917 29.700 -0.012 0.000 0.984 313 E HN 0.382 nan 8.360 nan 0.000 0.427 314 E N 1.541 121.850 120.200 0.182 0.000 2.110 314 E HA -0.146 4.222 4.350 0.030 0.000 0.193 314 E C 0.165 176.980 176.600 0.359 0.000 0.988 314 E CA 1.091 57.645 56.400 0.257 0.000 0.804 314 E CB 0.170 30.049 29.700 0.299 0.000 0.745 314 E HN 0.379 nan 8.360 nan 0.000 0.458 315 F N 0.000 120.021 119.950 0.119 0.000 2.286 315 F HA 0.000 4.547 4.527 0.033 0.000 0.279 315 F CA 0.000 58.064 58.000 0.107 0.000 1.383 315 F CB 0.000 39.005 39.000 0.009 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574