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 2wlk_1_B DATA FIRST_RESID 11 DATA SEQUENCE KPRILNSDGS SNITRLGLEK RGWLDDHYHD LLTVSWPVFI TLITGLYLVT DATA SEQUENCE NALFALAYLA CGDVIENARP GSFTDAFFFS VQTMATIGYG KLIPIGPLAN DATA SEQUENCE TLVTLEALCG MLGLAVAASL IYARFTRPTA GVLFSSRMVI SDFEGKPTLM DATA SEQUENCE MRLANLRIEQ IIEADVHLVL VRSEISQEGM VFRRFHDLTL TRSRSPIFSL DATA SEQUENCE SWTVMHPIDH HSPIYGETDE TLRNSHSEFL VLFTGHHEAF AQNVHARHAY DATA SEQUENCE SCDEIIWGGH FVDVFTTLPD GRRALDLGKF HEIAQHHHHH H 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.598 176.600 -0.003 0.000 0.988 11 K CA 0.000 56.304 56.287 0.028 0.000 0.838 11 K CB 0.000 32.540 32.500 0.066 0.000 1.064 12 P HA 0.552 nan 4.420 nan 0.000 0.282 12 P C -0.652 176.613 177.300 -0.057 0.000 1.249 12 P CA -0.795 62.276 63.100 -0.048 0.000 0.806 12 P CB 1.010 32.672 31.700 -0.064 0.000 0.984 13 R N 1.988 122.463 120.500 -0.042 0.000 2.255 13 R HA 0.323 4.663 4.340 0.000 0.000 0.326 13 R C 0.828 177.096 176.300 -0.052 0.000 0.986 13 R CA -0.408 55.670 56.100 -0.038 0.000 0.847 13 R CB 0.472 30.756 30.300 -0.027 0.000 1.111 13 R HN 0.513 nan 8.270 nan 0.000 0.452 14 I N 3.869 124.404 120.570 -0.059 0.000 2.286 14 I HA -0.128 4.042 4.170 0.000 0.000 0.245 14 I C 0.418 176.504 176.117 -0.053 0.000 1.104 14 I CA 0.962 62.226 61.300 -0.061 0.000 1.397 14 I CB 0.187 38.142 38.000 -0.074 0.000 1.072 14 I HN 0.428 nan 8.210 nan 0.000 0.417 15 L N 1.046 122.234 121.223 -0.059 0.000 2.329 15 L HA 0.327 4.667 4.340 0.000 0.000 0.279 15 L C -0.287 176.530 176.870 -0.089 0.000 1.014 15 L CA -0.720 54.080 54.840 -0.067 0.000 0.814 15 L CB 1.166 43.183 42.059 -0.070 0.000 1.257 15 L HN 0.090 nan 8.230 nan 0.000 0.424 16 N N 0.468 119.106 118.700 -0.104 0.000 2.381 16 N HA 0.117 4.857 4.740 0.000 0.000 0.254 16 N C 0.889 176.264 175.510 -0.226 0.000 1.264 16 N CA -0.234 52.738 53.050 -0.129 0.000 0.942 16 N CB 1.081 39.503 38.487 -0.109 0.000 1.190 16 N HN 0.510 nan 8.380 nan 0.000 0.495 17 S N 0.199 115.735 115.700 -0.273 0.000 2.420 17 S HA -0.170 4.300 4.470 0.000 0.000 0.237 17 S C 0.932 175.070 174.600 -0.771 0.000 1.023 17 S CA 1.408 59.285 58.200 -0.539 0.000 0.991 17 S CB -0.270 62.690 63.200 -0.400 0.000 0.792 17 S HN 0.684 nan 8.310 nan 0.000 0.488 18 D N -0.044 120.114 120.400 -0.403 0.000 2.340 18 D HA 0.185 4.825 4.640 0.000 0.000 0.220 18 D C 1.208 177.369 176.300 -0.232 0.000 1.039 18 D CA 0.723 54.548 54.000 -0.292 0.000 0.866 18 D CB -0.648 40.072 40.800 -0.132 0.000 0.913 18 D HN 0.379 nan 8.370 nan 0.000 0.523 19 G N 0.707 109.358 108.800 -0.248 0.000 2.148 19 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 19 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 19 G C 0.384 175.233 174.900 -0.085 0.000 0.981 19 G CA 0.536 45.541 45.100 -0.158 0.000 0.670 19 G HN 0.824 nan 8.290 nan 0.000 0.528 20 S N -0.617 115.032 115.700 -0.085 0.000 2.585 20 S HA 0.623 5.093 4.470 0.000 0.000 0.273 20 S C 0.494 175.067 174.600 -0.045 0.000 1.339 20 S CA 0.601 58.770 58.200 -0.052 0.000 1.028 20 S CB 1.871 65.042 63.200 -0.049 0.000 0.906 20 S HN 1.125 nan 8.310 nan 0.000 0.528 21 S N 0.965 116.650 115.700 -0.025 0.000 2.513 21 S HA 0.265 4.735 4.470 0.000 0.000 0.276 21 S C 1.006 175.592 174.600 -0.023 0.000 1.254 21 S CA -0.757 57.432 58.200 -0.017 0.000 1.053 21 S CB 0.313 63.514 63.200 0.001 0.000 0.958 21 S HN 0.776 nan 8.310 nan 0.000 0.491 22 N N 3.527 122.211 118.700 -0.027 0.000 2.376 22 N HA 0.081 4.821 4.740 0.000 0.000 0.177 22 N C 0.318 175.815 175.510 -0.022 0.000 1.024 22 N CA 0.181 53.213 53.050 -0.029 0.000 0.893 22 N CB -0.211 38.255 38.487 -0.036 0.000 0.980 22 N HN 0.627 nan 8.380 nan 0.000 0.439 23 I N 1.854 122.414 120.570 -0.017 0.000 2.906 23 I HA -0.122 4.048 4.170 0.000 0.000 0.302 23 I C 0.323 176.434 176.117 -0.010 0.000 1.220 23 I CA 0.687 61.980 61.300 -0.012 0.000 1.441 23 I CB -0.797 37.202 38.000 -0.002 0.000 1.336 23 I HN -0.027 nan 8.210 nan 0.000 0.565 24 T N 7.979 122.527 114.554 -0.010 0.000 2.897 24 T HA 0.336 4.686 4.350 0.000 0.000 0.294 24 T C 0.496 175.193 174.700 -0.004 0.000 1.004 24 T CA -0.627 61.468 62.100 -0.008 0.000 1.106 24 T CB 0.733 69.596 68.868 -0.008 0.000 0.949 24 T HN 0.442 nan 8.240 nan 0.000 0.520 25 R N 2.433 122.930 120.500 -0.003 0.000 2.460 25 R HA 0.588 4.928 4.340 0.000 0.000 0.303 25 R C -0.891 175.408 176.300 -0.001 0.000 0.968 25 R CA -0.802 55.297 56.100 -0.002 0.000 0.889 25 R CB 1.433 31.733 30.300 -0.001 0.000 1.123 25 R HN 0.474 nan 8.270 nan 0.000 0.455 26 L N 1.991 123.214 121.223 -0.001 0.000 2.343 26 L HA 0.692 5.032 4.340 0.000 0.000 0.278 26 L C 0.082 176.952 176.870 -0.000 0.000 0.996 26 L CA -0.483 54.357 54.840 -0.001 0.000 0.831 26 L CB 2.017 44.076 42.059 -0.001 0.000 1.232 26 L HN 0.960 nan 8.230 nan 0.000 0.413 27 G N 2.616 111.416 108.800 0.001 0.000 2.328 27 G HA2 0.380 4.340 3.960 0.000 0.000 0.299 27 G HA3 0.380 4.340 3.960 0.000 0.000 0.299 27 G C -0.973 173.929 174.900 0.003 0.000 1.435 27 G CA -0.619 44.482 45.100 0.001 0.000 0.865 27 G HN 0.417 nan 8.290 nan 0.000 0.601 28 L N -0.390 120.836 121.223 0.004 0.000 3.794 28 L HA 0.447 4.787 4.340 0.000 0.000 0.364 28 L C 1.629 178.504 176.870 0.008 0.000 1.297 28 L CA 0.794 55.638 54.840 0.006 0.000 1.130 28 L CB 0.326 42.388 42.059 0.005 0.000 1.442 28 L HN 0.834 nan 8.230 nan 0.000 0.616 29 E N 1.464 121.668 120.200 0.007 0.000 2.118 29 E HA 0.193 4.543 4.350 0.000 0.000 0.203 29 E C 0.749 177.356 176.600 0.012 0.000 0.958 29 E CA 0.728 57.133 56.400 0.008 0.000 0.957 29 E CB 0.426 30.129 29.700 0.005 0.000 1.205 29 E HN 0.275 nan 8.360 nan 0.000 0.494 30 K N -0.220 120.188 120.400 0.013 0.000 2.354 30 K HA 0.543 4.863 4.320 0.000 0.000 0.238 30 K C -0.797 175.818 176.600 0.025 0.000 1.068 30 K CA -0.683 55.615 56.287 0.018 0.000 0.925 30 K CB 1.250 33.756 32.500 0.009 0.000 1.286 30 K HN 0.388 nan 8.250 nan 0.000 0.500 31 R N -0.289 120.232 120.500 0.035 0.000 2.692 31 R HA 0.286 4.626 4.340 0.000 0.000 0.269 31 R C -0.618 175.713 176.300 0.051 0.000 1.030 31 R CA -0.790 55.342 56.100 0.052 0.000 0.882 31 R CB 0.596 30.942 30.300 0.077 0.000 1.250 31 R HN 0.743 nan 8.270 nan 0.000 0.465 32 G N 0.285 109.096 108.800 0.018 0.000 2.225 32 G HA2 0.221 4.181 3.960 0.000 0.000 0.245 32 G HA3 0.221 4.181 3.960 0.000 0.000 0.245 32 G C 0.440 175.419 174.900 0.132 0.000 1.249 32 G CA 0.286 45.344 45.100 -0.071 0.000 0.919 32 G HN 0.671 nan 8.290 nan 0.000 0.486 33 W N 4.265 125.655 121.300 0.150 0.000 2.443 33 W HA 0.452 5.112 4.660 0.000 0.000 0.335 33 W C 0.478 177.036 176.519 0.064 0.000 1.382 33 W CA -0.706 56.826 57.345 0.312 0.000 1.305 33 W CB -0.896 28.811 29.460 0.412 0.000 1.283 33 W HN 0.935 nan 8.180 nan 0.000 0.567 34 L N 3.049 124.311 121.223 0.065 0.000 1.129 34 L HA -0.259 4.081 4.340 0.000 0.000 0.369 34 L C 1.572 178.500 176.870 0.097 0.000 1.005 34 L CA 1.164 56.049 54.840 0.076 0.000 1.201 34 L CB -0.505 41.606 42.059 0.087 0.000 0.072 34 L HN 0.937 nan 8.230 nan 0.000 0.259 35 D N 1.270 121.718 120.400 0.080 0.000 2.390 35 D HA -0.095 4.545 4.640 0.000 0.000 0.235 35 D C 0.486 176.872 176.300 0.144 0.000 1.040 35 D CA 0.930 54.985 54.000 0.092 0.000 0.923 35 D CB -0.078 40.757 40.800 0.059 0.000 0.886 35 D HN 0.561 nan 8.370 nan 0.000 0.532 36 D N 0.655 121.149 120.400 0.156 0.000 2.607 36 D HA -0.030 4.610 4.640 0.000 0.000 0.318 36 D C 0.996 177.404 176.300 0.180 0.000 1.212 36 D CA -0.447 53.650 54.000 0.163 0.000 0.861 36 D CB -0.007 40.859 40.800 0.109 0.000 1.064 36 D HN 0.320 nan 8.370 nan 0.000 0.500 37 H N 0.349 119.487 119.070 0.113 0.000 2.300 37 H HA -0.083 4.473 4.556 0.000 0.000 0.312 37 H C 0.878 176.301 175.328 0.158 0.000 1.057 37 H CA 0.601 56.721 56.048 0.122 0.000 1.380 37 H CB -0.633 29.202 29.762 0.121 0.000 1.424 37 H HN 0.342 nan 8.280 nan 0.000 0.534 38 Y N 1.404 121.091 120.300 -1.022 0.000 2.231 38 Y HA -0.021 4.529 4.550 0.000 0.000 0.294 38 Y C 3.116 178.880 175.900 -0.226 0.000 1.120 38 Y CA 1.490 59.208 58.100 -0.637 0.000 1.141 38 Y CB -0.627 37.342 38.460 -0.819 0.000 1.022 38 Y HN 0.363 nan 8.280 nan 0.000 0.523 39 H N -0.249 118.644 119.070 -0.295 0.000 2.352 39 H HA -0.158 4.398 4.556 0.000 0.000 0.299 39 H C 1.028 176.214 175.328 -0.236 0.000 1.097 39 H CA 1.956 57.851 56.048 -0.254 0.000 1.311 39 H CB 0.051 29.766 29.762 -0.077 0.000 1.377 39 H HN 0.393 nan 8.280 nan 0.000 0.504 40 D N 0.401 120.695 120.400 -0.177 0.000 2.183 40 D HA -0.069 4.571 4.640 0.000 0.000 0.203 40 D C 2.526 178.724 176.300 -0.171 0.000 0.969 40 D CA 0.321 54.215 54.000 -0.176 0.000 0.842 40 D CB -0.116 40.662 40.800 -0.038 0.000 0.957 40 D HN 0.363 nan 8.370 nan 0.000 0.484 41 L N 0.142 121.273 121.223 -0.153 0.000 2.093 41 L HA -0.080 4.260 4.340 0.000 0.000 0.208 41 L C 2.342 179.071 176.870 -0.236 0.000 1.085 41 L CA 0.696 55.497 54.840 -0.064 0.000 0.755 41 L CB -0.166 41.910 42.059 0.029 0.000 0.904 41 L HN 0.010 nan 8.230 nan 0.000 0.435 42 L N -1.342 119.618 121.223 -0.438 0.000 2.313 42 L HA -0.078 4.262 4.340 0.000 0.000 0.214 42 L C 1.818 178.394 176.870 -0.489 0.000 1.119 42 L CA 0.964 55.490 54.840 -0.523 0.000 0.809 42 L CB -0.427 41.281 42.059 -0.584 0.000 0.933 42 L HN 0.261 nan 8.230 nan 0.000 0.449 43 T N -1.639 112.651 114.554 -0.439 0.000 2.985 43 T HA 0.132 4.482 4.350 0.000 0.000 0.254 43 T C 0.697 175.216 174.700 -0.302 0.000 1.021 43 T CA -0.083 61.776 62.100 -0.401 0.000 0.957 43 T CB 0.192 68.744 68.868 -0.527 0.000 1.047 43 T HN 0.101 nan 8.240 nan 0.000 0.511 44 V N 0.533 120.298 119.914 -0.250 0.000 3.503 44 V HA 0.463 4.583 4.120 0.000 0.000 0.300 44 V C 0.817 176.801 176.094 -0.183 0.000 1.099 44 V CA -1.127 61.082 62.300 -0.152 0.000 1.117 44 V CB 0.549 32.340 31.823 -0.053 0.000 1.122 44 V HN 0.182 nan 8.190 nan 0.000 0.476 45 S N 0.533 116.181 115.700 -0.087 0.000 2.584 45 S HA 0.147 4.617 4.470 0.000 0.000 0.270 45 S C 0.566 175.173 174.600 0.012 0.000 1.346 45 S CA 0.043 58.214 58.200 -0.049 0.000 1.018 45 S CB 0.149 63.366 63.200 0.029 0.000 0.899 45 S HN 0.765 nan 8.310 nan 0.000 0.542 46 W N 2.778 124.102 121.300 0.040 0.000 2.335 46 W HA -0.018 4.642 4.660 0.000 0.000 0.311 46 W C -0.869 175.744 176.519 0.157 0.000 1.213 46 W CA 1.413 58.825 57.345 0.112 0.000 1.274 46 W CB -1.429 28.062 29.460 0.052 0.000 1.148 46 W HN 0.633 nan 8.180 nan 0.000 0.498 47 P HA -0.172 nan 4.420 nan 0.000 0.215 47 P C 1.589 178.982 177.300 0.157 0.000 1.153 47 P CA 1.688 64.911 63.100 0.205 0.000 0.853 47 P CB -0.224 31.557 31.700 0.135 0.000 0.788 48 V N -1.181 118.814 119.914 0.134 0.000 2.515 48 V HA -0.203 3.917 4.120 0.000 0.000 0.250 48 V C 2.174 178.323 176.094 0.092 0.000 1.058 48 V CA 1.492 63.843 62.300 0.084 0.000 1.064 48 V CB -1.235 30.619 31.823 0.053 0.000 0.675 48 V HN 0.014 nan 8.190 nan 0.000 0.461 49 F N 1.620 121.574 119.950 0.007 0.000 2.113 49 F HA -0.147 4.380 4.527 0.000 0.000 0.297 49 F C 2.193 178.039 175.800 0.077 0.000 1.103 49 F CA 2.103 60.100 58.000 -0.005 0.000 1.248 49 F CB -0.214 38.711 39.000 -0.124 0.000 0.999 49 F HN 0.230 nan 8.300 nan 0.000 0.475 50 I N -1.708 118.954 120.570 0.153 0.000 2.286 50 I HA -0.199 3.971 4.170 0.000 0.000 0.248 50 I C 1.951 178.027 176.117 -0.068 0.000 1.115 50 I CA 1.860 63.191 61.300 0.051 0.000 1.392 50 I CB -1.454 36.665 38.000 0.197 0.000 1.065 50 I HN 0.071 nan 8.210 nan 0.000 0.418 51 T N 2.409 116.952 114.554 -0.018 0.000 2.708 51 T HA -0.067 4.283 4.350 0.000 0.000 0.266 51 T C 2.071 176.730 174.700 -0.068 0.000 1.037 51 T CA 1.683 63.770 62.100 -0.021 0.000 1.146 51 T CB -0.557 68.317 68.868 0.011 0.000 0.865 51 T HN 0.312 nan 8.240 nan 0.000 0.435 52 L N 0.542 121.692 121.223 -0.122 0.000 1.997 52 L HA -0.157 4.183 4.340 0.000 0.000 0.216 52 L C 2.569 179.340 176.870 -0.164 0.000 1.074 52 L CA 1.254 56.009 54.840 -0.143 0.000 0.763 52 L CB -0.710 41.237 42.059 -0.188 0.000 0.890 52 L HN 0.244 nan 8.230 nan 0.000 0.434 53 I N -0.381 119.999 120.570 -0.316 0.000 2.208 53 I HA -0.245 3.925 4.170 0.000 0.000 0.245 53 I C 2.570 178.654 176.117 -0.056 0.000 1.097 53 I CA 1.667 62.835 61.300 -0.220 0.000 1.363 53 I CB -1.692 36.110 38.000 -0.330 0.000 1.051 53 I HN 0.311 nan 8.210 nan 0.000 0.413 54 T N 0.816 115.330 114.554 -0.067 0.000 2.643 54 T HA -0.093 4.257 4.350 0.000 0.000 0.264 54 T C 2.042 176.836 174.700 0.156 0.000 1.045 54 T CA 1.553 63.662 62.100 0.015 0.000 1.155 54 T CB -0.961 67.903 68.868 -0.006 0.000 0.863 54 T HN 0.480 nan 8.240 nan 0.000 0.420 55 G N 1.722 110.576 108.800 0.089 0.000 2.529 55 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 55 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 55 G C 1.548 176.526 174.900 0.131 0.000 1.177 55 G CA 1.321 46.482 45.100 0.101 0.000 0.773 55 G HN 0.423 nan 8.290 nan 0.000 0.573 56 L N -0.409 120.879 121.223 0.108 0.000 1.955 56 L HA -0.071 4.269 4.340 0.000 0.000 0.213 56 L C 2.659 179.634 176.870 0.176 0.000 1.072 56 L CA 2.509 57.416 54.840 0.113 0.000 0.755 56 L CB -0.906 41.201 42.059 0.081 0.000 0.888 56 L HN 0.423 nan 8.230 nan 0.000 0.432 57 Y N -0.426 119.907 120.300 0.055 0.000 2.139 57 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 57 Y C 2.130 178.104 175.900 0.125 0.000 1.179 57 Y CA 2.166 60.310 58.100 0.074 0.000 1.161 57 Y CB -0.334 38.157 38.460 0.051 0.000 0.970 57 Y HN 0.245 nan 8.280 nan 0.000 0.511 58 L N -0.719 120.754 121.223 0.417 0.000 2.056 58 L HA -0.208 4.132 4.340 0.000 0.000 0.207 58 L C 2.478 179.525 176.870 0.295 0.000 1.078 58 L CA 1.055 56.117 54.840 0.371 0.000 0.749 58 L CB -0.667 41.631 42.059 0.399 0.000 0.901 58 L HN 0.172 nan 8.230 nan 0.000 0.433 59 V N -0.148 119.884 119.914 0.197 0.000 2.392 59 V HA -0.300 3.820 4.120 0.000 0.000 0.249 59 V C 2.559 178.735 176.094 0.137 0.000 1.059 59 V CA 2.404 64.794 62.300 0.150 0.000 1.051 59 V CB -0.813 31.065 31.823 0.092 0.000 0.658 59 V HN 0.569 nan 8.190 nan 0.000 0.455 60 T N -0.579 114.034 114.554 0.098 0.000 2.777 60 T HA -0.208 4.142 4.350 0.000 0.000 0.266 60 T C 1.647 176.425 174.700 0.130 0.000 1.040 60 T CA 1.820 63.964 62.100 0.072 0.000 1.141 60 T CB -0.524 68.386 68.868 0.070 0.000 0.868 60 T HN 0.548 nan 8.240 nan 0.000 0.444 61 N N 0.812 119.525 118.700 0.022 0.000 2.453 61 N HA 0.113 4.853 4.740 0.000 0.000 0.183 61 N C 1.941 177.596 175.510 0.240 0.000 1.041 61 N CA 0.532 53.516 53.050 -0.110 0.000 0.900 61 N CB -0.091 37.908 38.487 -0.813 0.000 0.961 61 N HN 0.428 nan 8.380 nan 0.000 0.443 62 A N 0.661 123.774 122.820 0.489 0.000 1.878 62 A HA 0.026 4.346 4.320 0.000 0.000 0.213 62 A C 1.982 179.796 177.584 0.382 0.000 1.192 62 A CA 0.587 52.988 52.037 0.606 0.000 0.619 62 A CB -0.516 18.743 19.000 0.432 0.000 0.837 62 A HN 0.147 nan 8.150 nan 0.000 0.446 63 L N -1.853 119.481 121.223 0.186 0.000 2.187 63 L HA -0.158 4.182 4.340 0.000 0.000 0.213 63 L C 2.359 179.232 176.870 0.005 0.000 1.100 63 L CA 1.206 56.069 54.840 0.038 0.000 0.765 63 L CB -0.455 41.538 42.059 -0.111 0.000 0.904 63 L HN 0.423 nan 8.230 nan 0.000 0.437 64 F N -0.683 119.319 119.950 0.085 0.000 2.335 64 F HA -0.049 4.478 4.527 0.000 0.000 0.296 64 F C 2.498 178.408 175.800 0.184 0.000 1.091 64 F CA 0.518 58.562 58.000 0.073 0.000 1.399 64 F CB -0.085 38.929 39.000 0.023 0.000 1.067 64 F HN 0.001 nan 8.300 nan 0.000 0.520 65 A N 0.694 123.703 122.820 0.315 0.000 1.835 65 A HA -0.170 4.150 4.320 0.000 0.000 0.215 65 A C 2.101 179.843 177.584 0.263 0.000 1.199 65 A CA 1.411 53.559 52.037 0.184 0.000 0.615 65 A CB -1.185 17.609 19.000 -0.343 0.000 0.838 65 A HN 0.331 nan 8.150 nan 0.000 0.444 66 L N -0.602 120.800 121.223 0.299 0.000 2.103 66 L HA -0.332 4.008 4.340 0.000 0.000 0.215 66 L C 3.011 179.974 176.870 0.155 0.000 1.080 66 L CA 1.298 56.286 54.840 0.247 0.000 0.764 66 L CB -0.670 41.514 42.059 0.209 0.000 0.890 66 L HN 0.499 nan 8.230 nan 0.000 0.435 67 A N -0.959 121.936 122.820 0.125 0.000 1.930 67 A HA -0.215 4.105 4.320 0.000 0.000 0.217 67 A C 2.010 179.597 177.584 0.005 0.000 1.175 67 A CA 1.371 53.422 52.037 0.023 0.000 0.627 67 A CB -0.715 18.265 19.000 -0.034 0.000 0.815 67 A HN 0.391 nan 8.150 nan 0.000 0.443 68 Y N -0.037 120.343 120.300 0.133 0.000 2.263 68 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 68 Y C 2.209 178.152 175.900 0.072 0.000 1.130 68 Y CA 1.246 59.414 58.100 0.113 0.000 1.179 68 Y CB -0.107 38.442 38.460 0.147 0.000 0.998 68 Y HN 0.158 nan 8.280 nan 0.000 0.532 69 L N -1.146 120.210 121.223 0.222 0.000 2.156 69 L HA -0.156 4.184 4.340 0.000 0.000 0.208 69 L C 2.663 179.595 176.870 0.103 0.000 1.095 69 L CA 0.882 55.811 54.840 0.148 0.000 0.770 69 L CB -0.963 41.187 42.059 0.152 0.000 0.914 69 L HN 0.210 nan 8.230 nan 0.000 0.439 70 A N -0.022 122.852 122.820 0.090 0.000 1.948 70 A HA -0.247 4.073 4.320 0.000 0.000 0.220 70 A C 2.429 180.039 177.584 0.042 0.000 1.177 70 A CA 2.103 54.173 52.037 0.055 0.000 0.636 70 A CB -0.993 18.029 19.000 0.036 0.000 0.815 70 A HN 0.570 nan 8.150 nan 0.000 0.449 71 C N -2.345 116.983 119.300 0.046 0.000 2.508 71 C HA 0.485 4.946 4.460 0.000 0.000 0.280 71 C C 1.912 176.926 174.990 0.041 0.000 1.262 71 C CA 0.409 59.449 59.018 0.037 0.000 1.706 71 C CB -1.165 26.598 27.740 0.038 0.000 2.078 71 C HN 0.901 nan 8.230 nan 0.000 0.480 72 G N -0.659 108.173 108.800 0.053 0.000 2.593 72 G HA2 0.208 4.168 3.960 0.000 0.000 0.103 72 G HA3 0.208 4.168 3.960 0.000 0.000 0.103 72 G C -2.088 172.837 174.900 0.042 0.000 1.103 72 G CA -0.228 44.897 45.100 0.042 0.000 1.109 72 G HN 0.142 nan 8.290 nan 0.000 0.516 73 D N 1.329 121.744 120.400 0.025 0.000 2.505 73 D HA 0.439 5.079 4.640 0.000 0.000 0.242 73 D C 0.185 176.484 176.300 -0.003 0.000 1.136 73 D CA -0.043 53.962 54.000 0.009 0.000 0.954 73 D CB 1.576 42.378 40.800 0.002 0.000 1.002 73 D HN 0.186 nan 8.370 nan 0.000 0.512 74 V N 2.666 122.580 119.914 0.000 0.000 3.276 74 V HA 0.279 4.399 4.120 0.000 0.000 0.319 74 V C -0.037 176.010 176.094 -0.078 0.000 1.427 74 V CA 0.028 62.328 62.300 0.000 0.000 1.102 74 V CB -0.034 31.831 31.823 0.071 0.000 1.020 74 V HN 0.248 nan 8.190 nan 0.000 0.456 75 I N 1.030 121.498 120.570 -0.171 0.000 2.404 75 I HA 0.403 4.573 4.170 0.000 0.000 0.293 75 I C 0.090 176.063 176.117 -0.241 0.000 0.992 75 I CA -0.294 60.788 61.300 -0.363 0.000 1.149 75 I CB 1.920 39.545 38.000 -0.624 0.000 1.315 75 I HN 0.104 nan 8.210 nan 0.000 0.446 76 E N 6.015 126.080 120.200 -0.226 0.000 2.313 76 E HA 0.166 4.516 4.350 0.000 0.000 0.276 76 E C 0.139 176.668 176.600 -0.118 0.000 1.031 76 E CA -0.002 56.319 56.400 -0.131 0.000 0.857 76 E CB 0.422 30.068 29.700 -0.091 0.000 1.040 76 E HN 0.638 nan 8.360 nan 0.000 0.408 77 N N 0.803 119.457 118.700 -0.076 0.000 2.909 77 N HA -0.195 4.545 4.740 0.000 0.000 0.242 77 N C -1.248 174.229 175.510 -0.056 0.000 0.975 77 N CA 0.962 53.979 53.050 -0.055 0.000 0.921 77 N CB -0.989 37.471 38.487 -0.045 0.000 1.112 77 N HN 0.461 nan 8.380 nan 0.000 0.581 78 A N 0.900 123.670 122.820 -0.083 0.000 2.305 78 A HA 0.624 4.944 4.320 0.000 0.000 0.322 78 A C 0.510 178.071 177.584 -0.037 0.000 1.187 78 A CA -0.531 51.466 52.037 -0.066 0.000 0.825 78 A CB 0.879 19.799 19.000 -0.133 0.000 1.164 78 A HN 0.220 nan 8.150 nan 0.000 0.498 79 R N 1.878 122.375 120.500 -0.006 0.000 2.694 79 R HA 0.281 4.621 4.340 0.000 0.000 0.268 79 R C -2.566 173.739 176.300 0.008 0.000 1.061 79 R CA -1.353 54.751 56.100 0.006 0.000 1.133 79 R CB -0.118 30.196 30.300 0.023 0.000 1.020 79 R HN 0.384 nan 8.270 nan 0.000 0.475 80 P HA 0.098 nan 4.420 nan 0.000 0.273 80 P C 0.183 177.502 177.300 0.032 0.000 1.319 80 P CA 0.427 63.537 63.100 0.017 0.000 0.885 80 P CB 0.734 32.442 31.700 0.013 0.000 1.015 81 G N 1.845 110.672 108.800 0.045 0.000 2.143 81 G HA2 -0.183 3.777 3.960 0.000 0.000 0.175 81 G HA3 -0.183 3.777 3.960 0.000 0.000 0.175 81 G C 0.154 175.104 174.900 0.084 0.000 1.004 81 G CA -0.516 44.623 45.100 0.064 0.000 0.671 81 G HN 0.449 nan 8.290 nan 0.000 0.512 82 S N 0.280 116.029 115.700 0.081 0.000 2.415 82 S HA 0.471 4.941 4.470 0.000 0.000 0.313 82 S C 0.868 175.544 174.600 0.126 0.000 1.067 82 S CA -0.293 57.969 58.200 0.105 0.000 1.099 82 S CB 0.474 63.726 63.200 0.086 0.000 0.991 82 S HN 0.534 nan 8.310 nan 0.000 0.491 83 F N 4.297 124.264 119.950 0.029 0.000 2.161 83 F HA -0.232 4.295 4.527 0.000 0.000 0.300 83 F C 2.424 178.223 175.800 -0.001 0.000 1.089 83 F CA 2.226 60.242 58.000 0.026 0.000 1.282 83 F CB -0.679 38.318 39.000 -0.005 0.000 1.010 83 F HN 0.634 nan 8.300 nan 0.000 0.485 84 T N -1.281 113.357 114.554 0.140 0.000 2.607 84 T HA -0.279 4.071 4.350 0.000 0.000 0.267 84 T C 1.503 176.160 174.700 -0.072 0.000 1.049 84 T CA 1.712 63.789 62.100 -0.039 0.000 1.162 84 T CB -1.000 67.968 68.868 0.167 0.000 0.863 84 T HN 0.228 nan 8.240 nan 0.000 0.424 85 D N 2.033 122.491 120.400 0.098 0.000 2.190 85 D HA -0.004 4.636 4.640 0.000 0.000 0.200 85 D C 2.318 178.655 176.300 0.063 0.000 0.992 85 D CA 1.397 55.481 54.000 0.139 0.000 0.854 85 D CB -0.571 40.278 40.800 0.081 0.000 0.936 85 D HN 0.603 nan 8.370 nan 0.000 0.462 86 A N -0.326 122.455 122.820 -0.064 0.000 1.898 86 A HA -0.034 4.286 4.320 0.000 0.000 0.214 86 A C 2.016 179.527 177.584 -0.123 0.000 1.183 86 A CA 0.484 52.477 52.037 -0.074 0.000 0.622 86 A CB -0.874 18.057 19.000 -0.115 0.000 0.824 86 A HN 0.206 nan 8.150 nan 0.000 0.444 87 F N 0.198 119.811 119.950 -0.562 0.000 2.043 87 F HA -0.222 4.305 4.527 0.000 0.000 0.297 87 F C 2.031 177.642 175.800 -0.316 0.000 1.121 87 F CA 2.088 59.739 58.000 -0.581 0.000 1.199 87 F CB -0.619 37.885 39.000 -0.827 0.000 0.968 87 F HN 0.257 nan 8.300 nan 0.000 0.478 88 F N -0.934 119.068 119.950 0.086 0.000 2.126 88 F HA -0.249 4.278 4.527 0.000 0.000 0.299 88 F C 2.342 178.118 175.800 -0.040 0.000 1.096 88 F CA 1.202 59.223 58.000 0.035 0.000 1.255 88 F CB -0.996 38.075 39.000 0.118 0.000 0.997 88 F HN 0.133 nan 8.300 nan 0.000 0.479 89 F N 0.906 120.858 119.950 0.004 0.000 2.069 89 F HA -0.274 4.253 4.527 0.000 0.000 0.298 89 F C 2.653 178.319 175.800 -0.223 0.000 1.113 89 F CA 1.670 59.602 58.000 -0.114 0.000 1.214 89 F CB -1.165 37.710 39.000 -0.208 0.000 0.978 89 F HN -0.046 nan 8.300 nan 0.000 0.474 90 S N -0.044 115.201 115.700 -0.760 0.000 2.365 90 S HA -0.190 4.280 4.470 0.000 0.000 0.225 90 S C 2.171 176.399 174.600 -0.620 0.000 1.039 90 S CA 1.748 59.466 58.200 -0.805 0.000 1.033 90 S CB -1.033 61.872 63.200 -0.491 0.000 0.887 90 S HN 0.260 nan 8.310 nan 0.000 0.447 91 V N 1.462 121.058 119.914 -0.529 0.000 2.568 91 V HA -0.183 3.937 4.120 0.000 0.000 0.253 91 V C 2.448 178.412 176.094 -0.218 0.000 1.072 91 V CA 2.168 64.241 62.300 -0.377 0.000 1.084 91 V CB -0.725 30.959 31.823 -0.232 0.000 0.676 91 V HN 0.614 nan 8.190 nan 0.000 0.469 92 Q N -1.419 118.246 119.800 -0.224 0.000 2.398 92 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 92 Q C 2.064 177.902 176.000 -0.270 0.000 0.932 92 Q CA 1.334 57.039 55.803 -0.163 0.000 0.916 92 Q CB 0.156 28.893 28.738 -0.001 0.000 1.024 92 Q HN 0.669 nan 8.270 nan 0.000 0.504 93 T N 0.567 114.858 114.554 -0.438 0.000 2.904 93 T HA -0.016 4.334 4.350 0.000 0.000 0.243 93 T C 1.691 176.205 174.700 -0.310 0.000 1.024 93 T CA 0.391 62.240 62.100 -0.418 0.000 1.158 93 T CB -0.128 68.362 68.868 -0.630 0.000 0.867 93 T HN 0.191 nan 8.240 nan 0.000 0.429 94 M N 1.505 120.895 119.600 -0.350 0.000 2.213 94 M HA 0.013 4.493 4.480 0.000 0.000 0.263 94 M C 2.020 178.233 176.300 -0.145 0.000 1.062 94 M CA 1.381 56.524 55.300 -0.261 0.000 1.105 94 M CB -0.211 32.209 32.600 -0.300 0.000 1.385 94 M HN 0.280 nan 8.290 nan 0.000 0.417 95 A N 0.001 122.742 122.820 -0.133 0.000 2.238 95 A HA 0.047 4.367 4.320 0.000 0.000 0.208 95 A C 1.197 178.726 177.584 -0.092 0.000 1.177 95 A CA 1.129 53.129 52.037 -0.063 0.000 0.804 95 A CB -1.077 17.905 19.000 -0.029 0.000 0.823 95 A HN 0.810 nan 8.150 nan 0.000 0.482 96 T N -2.739 111.738 114.554 -0.129 0.000 4.093 96 T HA -0.277 4.073 4.350 0.000 0.000 0.334 96 T C 0.917 175.539 174.700 -0.130 0.000 0.773 96 T CA 1.430 63.457 62.100 -0.122 0.000 1.900 96 T CB -2.860 65.956 68.868 -0.087 0.000 1.911 96 T HN 0.503 nan 8.240 nan 0.000 0.844 97 I N 1.249 121.720 120.570 -0.164 0.000 2.060 97 I HA 0.193 4.363 4.170 0.000 0.000 0.233 97 I C 2.329 178.304 176.117 -0.236 0.000 1.054 97 I CA 1.366 62.525 61.300 -0.235 0.000 1.318 97 I CB -1.052 36.745 38.000 -0.338 0.000 1.054 97 I HN 0.920 nan 8.210 nan 0.000 0.395 98 G N -0.191 108.489 108.800 -0.200 0.000 2.452 98 G HA2 -0.265 3.695 3.960 0.000 0.000 0.275 98 G HA3 -0.265 3.695 3.960 0.000 0.000 0.275 98 G C 0.183 175.040 174.900 -0.071 0.000 1.131 98 G CA -0.196 44.845 45.100 -0.098 0.000 1.031 98 G HN 0.394 nan 8.290 nan 0.000 0.511 99 Y N -0.084 120.224 120.300 0.013 0.000 2.465 99 Y HA 0.096 4.646 4.550 0.000 0.000 0.289 99 Y C 2.641 178.550 175.900 0.015 0.000 1.150 99 Y CA 1.493 59.601 58.100 0.013 0.000 1.293 99 Y CB 0.242 38.712 38.460 0.017 0.000 0.977 99 Y HN 1.384 nan 8.280 nan 0.000 0.556 100 G N -0.588 108.307 108.800 0.159 0.000 2.162 100 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 100 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 100 G C 1.278 176.224 174.900 0.078 0.000 0.976 100 G CA 0.682 45.839 45.100 0.096 0.000 0.655 100 G HN 0.259 nan 8.290 nan 0.000 0.533 101 K N -0.540 119.915 120.400 0.092 0.000 2.202 101 K HA 0.318 4.638 4.320 0.000 0.000 0.201 101 K C 1.489 178.092 176.600 0.006 0.000 1.051 101 K CA 0.489 56.799 56.287 0.038 0.000 0.977 101 K CB 0.103 32.615 32.500 0.021 0.000 0.792 101 K HN 0.464 nan 8.250 nan 0.000 0.469 102 L N 3.452 124.690 121.223 0.025 0.000 2.719 102 L HA 0.349 4.689 4.340 0.000 0.000 0.236 102 L C 0.279 177.067 176.870 -0.135 0.000 1.221 102 L CA -0.605 54.171 54.840 -0.107 0.000 1.048 102 L CB -0.054 41.904 42.059 -0.168 0.000 1.364 102 L HN 0.026 nan 8.230 nan 0.000 0.447 103 I N -1.395 119.141 120.570 -0.057 0.000 3.246 103 I HA 0.279 4.449 4.170 0.000 0.000 0.280 103 I C -2.196 173.860 176.117 -0.102 0.000 1.239 103 I CA -1.876 59.420 61.300 -0.007 0.000 1.336 103 I CB -0.275 37.728 38.000 0.006 0.000 1.383 103 I HN 0.103 nan 8.210 nan 0.000 0.617 104 P HA 0.427 nan 4.420 nan 0.000 0.277 104 P C -0.860 176.442 177.300 0.003 0.000 1.240 104 P CA -0.125 62.988 63.100 0.022 0.000 0.798 104 P CB 0.852 32.642 31.700 0.151 0.000 0.979 105 I N 1.615 122.189 120.570 0.006 0.000 2.382 105 I HA 0.613 4.783 4.170 0.000 0.000 0.286 105 I C 0.567 176.706 176.117 0.037 0.000 1.002 105 I CA 0.015 61.321 61.300 0.010 0.000 1.135 105 I CB 1.029 39.021 38.000 -0.014 0.000 1.288 105 I HN 0.599 nan 8.210 nan 0.000 0.448 106 G N 6.710 115.530 108.800 0.033 0.000 2.707 106 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 106 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 106 G C -2.629 172.295 174.900 0.041 0.000 1.315 106 G CA -1.018 44.102 45.100 0.033 0.000 0.832 106 G HN 0.424 nan 8.290 nan 0.000 0.573 107 P HA -0.046 nan 4.420 nan 0.000 0.215 107 P C 2.511 179.831 177.300 0.033 0.000 1.153 107 P CA 1.306 64.424 63.100 0.029 0.000 0.853 107 P CB 0.036 31.747 31.700 0.019 0.000 0.788 108 L N -0.739 120.501 121.223 0.028 0.000 1.976 108 L HA -0.300 4.040 4.340 0.000 0.000 0.223 108 L C 2.454 179.338 176.870 0.023 0.000 1.081 108 L CA 2.227 57.077 54.840 0.016 0.000 0.784 108 L CB -1.252 40.816 42.059 0.015 0.000 0.896 108 L HN -0.026 nan 8.230 nan 0.000 0.438 109 A N -0.690 122.185 122.820 0.092 0.000 1.930 109 A HA -0.190 4.130 4.320 0.000 0.000 0.217 109 A C 1.981 179.705 177.584 0.233 0.000 1.175 109 A CA 1.777 53.962 52.037 0.246 0.000 0.627 109 A CB -0.536 18.679 19.000 0.358 0.000 0.815 109 A HN 0.487 nan 8.150 nan 0.000 0.443 110 N N -0.412 118.369 118.700 0.136 0.000 2.331 110 N HA -0.077 4.664 4.740 0.000 0.000 0.180 110 N C 1.550 177.098 175.510 0.064 0.000 1.019 110 N CA 1.682 54.792 53.050 0.100 0.000 0.881 110 N CB -0.472 38.054 38.487 0.066 0.000 0.972 110 N HN 0.461 nan 8.380 nan 0.000 0.435 111 T N 1.195 115.775 114.554 0.043 0.000 2.904 111 T HA 0.101 4.451 4.350 0.000 0.000 0.267 111 T C 1.975 176.683 174.700 0.014 0.000 1.059 111 T CA 0.482 62.595 62.100 0.022 0.000 1.137 111 T CB 0.098 68.972 68.868 0.010 0.000 0.879 111 T HN 0.152 nan 8.240 nan 0.000 0.467 112 L N 0.332 121.550 121.223 -0.009 0.000 2.270 112 L HA 0.088 4.428 4.340 0.000 0.000 0.210 112 L C 2.457 179.325 176.870 -0.004 0.000 1.104 112 L CA 0.356 55.164 54.840 -0.054 0.000 0.804 112 L CB -0.400 41.430 42.059 -0.383 0.000 0.937 112 L HN 0.108 nan 8.230 nan 0.000 0.450 113 V N 0.277 120.249 119.914 0.097 0.000 2.548 113 V HA -0.220 3.900 4.120 0.000 0.000 0.249 113 V C 2.738 178.812 176.094 -0.033 0.000 1.055 113 V CA 2.301 64.635 62.300 0.057 0.000 1.065 113 V CB -0.528 31.367 31.823 0.120 0.000 0.681 113 V HN 0.656 nan 8.190 nan 0.000 0.462 114 T N -2.118 112.433 114.554 -0.005 0.000 2.904 114 T HA -0.103 4.247 4.350 0.000 0.000 0.267 114 T C 1.839 176.528 174.700 -0.017 0.000 1.059 114 T CA 1.099 63.192 62.100 -0.012 0.000 1.137 114 T CB -0.271 68.601 68.868 0.007 0.000 0.879 114 T HN 0.276 nan 8.240 nan 0.000 0.467 115 L N 0.975 122.197 121.223 -0.003 0.000 2.109 115 L HA 0.150 4.490 4.340 0.000 0.000 0.207 115 L C 2.638 179.506 176.870 -0.003 0.000 1.086 115 L CA 1.576 56.451 54.840 0.058 0.000 0.760 115 L CB -0.439 41.725 42.059 0.174 0.000 0.910 115 L HN 0.288 nan 8.230 nan 0.000 0.437 116 E N -0.866 119.180 120.200 -0.257 0.000 2.015 116 E HA -0.215 4.135 4.350 0.000 0.000 0.191 116 E C 2.226 178.680 176.600 -0.243 0.000 0.991 116 E CA 1.040 57.125 56.400 -0.525 0.000 0.802 116 E CB -0.321 28.923 29.700 -0.761 0.000 0.759 116 E HN 0.550 nan 8.360 nan 0.000 0.447 117 A N 1.302 124.015 122.820 -0.179 0.000 1.915 117 A HA -0.250 4.070 4.320 0.000 0.000 0.220 117 A C 2.165 179.713 177.584 -0.060 0.000 1.198 117 A CA 1.602 53.574 52.037 -0.109 0.000 0.647 117 A CB -0.737 18.216 19.000 -0.078 0.000 0.825 117 A HN 0.238 nan 8.150 nan 0.000 0.456 118 L N -0.730 120.472 121.223 -0.036 0.000 2.056 118 L HA -0.107 4.233 4.340 0.000 0.000 0.207 118 L C 2.587 179.470 176.870 0.021 0.000 1.078 118 L CA 1.894 56.734 54.840 -0.001 0.000 0.749 118 L CB -0.931 41.136 42.059 0.014 0.000 0.901 118 L HN 0.502 nan 8.230 nan 0.000 0.433 119 C N -0.348 118.976 119.300 0.040 0.000 2.425 119 C HA -0.079 4.381 4.460 0.000 0.000 0.277 119 C C 2.750 177.774 174.990 0.057 0.000 1.280 119 C CA 0.791 59.862 59.018 0.089 0.000 1.744 119 C CB -1.759 26.113 27.740 0.220 0.000 1.989 119 C HN 0.744 nan 8.230 nan 0.000 0.491 120 G N 0.030 108.833 108.800 0.005 0.000 2.448 120 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 120 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 120 G C 1.430 176.344 174.900 0.024 0.000 1.127 120 G CA 1.198 46.301 45.100 0.005 0.000 0.766 120 G HN 0.538 nan 8.290 nan 0.000 0.552 121 M N 0.746 120.356 119.600 0.016 0.000 2.062 121 M HA 0.102 4.582 4.480 0.000 0.000 0.259 121 M C 2.367 178.690 176.300 0.038 0.000 1.076 121 M CA 1.521 56.834 55.300 0.022 0.000 1.122 121 M CB -0.785 31.823 32.600 0.013 0.000 1.312 121 M HN 0.112 nan 8.290 nan 0.000 0.412 122 L N -0.191 121.058 121.223 0.044 0.000 2.013 122 L HA -0.142 4.198 4.340 0.000 0.000 0.212 122 L C 2.615 179.527 176.870 0.070 0.000 1.073 122 L CA 1.547 56.419 54.840 0.054 0.000 0.753 122 L CB -2.079 40.014 42.059 0.056 0.000 0.890 122 L HN 0.635 nan 8.230 nan 0.000 0.432 123 G N 0.090 108.937 108.800 0.078 0.000 2.448 123 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 123 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 123 G C 1.634 176.595 174.900 0.102 0.000 1.127 123 G CA 0.791 45.950 45.100 0.098 0.000 0.766 123 G HN 0.277 nan 8.290 nan 0.000 0.552 124 L N 0.527 121.801 121.223 0.086 0.000 2.131 124 L HA 0.396 4.736 4.340 0.000 0.000 0.206 124 L C 2.926 179.845 176.870 0.082 0.000 1.087 124 L CA 1.780 56.669 54.840 0.082 0.000 0.767 124 L CB -0.247 41.848 42.059 0.060 0.000 0.917 124 L HN 0.162 nan 8.230 nan 0.000 0.441 125 A N -1.043 121.820 122.820 0.072 0.000 1.897 125 A HA -0.052 4.268 4.320 0.000 0.000 0.215 125 A C 2.183 179.821 177.584 0.090 0.000 1.181 125 A CA 1.557 53.634 52.037 0.066 0.000 0.620 125 A CB -0.920 18.109 19.000 0.049 0.000 0.821 125 A HN 0.248 nan 8.150 nan 0.000 0.443 126 V N 0.147 120.123 119.914 0.103 0.000 2.255 126 V HA -0.283 3.837 4.120 0.000 0.000 0.247 126 V C 3.088 179.282 176.094 0.167 0.000 1.051 126 V CA 2.033 64.412 62.300 0.132 0.000 1.018 126 V CB -1.392 30.510 31.823 0.131 0.000 0.641 126 V HN 0.620 nan 8.190 nan 0.000 0.445 127 A N 0.209 123.129 122.820 0.166 0.000 1.881 127 A HA -0.308 4.012 4.320 0.000 0.000 0.219 127 A C 2.447 180.169 177.584 0.229 0.000 1.215 127 A CA 3.072 55.236 52.037 0.212 0.000 0.648 127 A CB -1.210 17.890 19.000 0.167 0.000 0.832 127 A HN 0.665 nan 8.150 nan 0.000 0.455 128 A N -0.888 122.033 122.820 0.168 0.000 1.908 128 A HA -0.097 4.223 4.320 0.000 0.000 0.218 128 A C 2.449 180.140 177.584 0.178 0.000 1.181 128 A CA 2.297 54.428 52.037 0.157 0.000 0.627 128 A CB -1.009 18.050 19.000 0.099 0.000 0.818 128 A HN 0.536 nan 8.150 nan 0.000 0.445 129 S N 0.146 115.938 115.700 0.153 0.000 2.359 129 S HA -0.143 4.327 4.470 0.000 0.000 0.224 129 S C 1.821 176.550 174.600 0.215 0.000 1.035 129 S CA 1.615 59.912 58.200 0.163 0.000 1.018 129 S CB -0.536 62.746 63.200 0.137 0.000 0.876 129 S HN 0.523 nan 8.310 nan 0.000 0.448 130 L N 0.390 121.740 121.223 0.211 0.000 2.083 130 L HA -0.104 4.236 4.340 0.000 0.000 0.209 130 L C 2.222 179.132 176.870 0.067 0.000 1.083 130 L CA 0.880 55.814 54.840 0.156 0.000 0.752 130 L CB -0.729 41.481 42.059 0.252 0.000 0.899 130 L HN 0.255 nan 8.230 nan 0.000 0.433 131 I N -0.795 119.890 120.570 0.191 0.000 2.163 131 I HA -0.344 3.826 4.170 0.000 0.000 0.243 131 I C 2.482 178.754 176.117 0.257 0.000 1.085 131 I CA 1.685 63.129 61.300 0.240 0.000 1.347 131 I CB -0.563 37.607 38.000 0.282 0.000 1.044 131 I HN 0.119 nan 8.210 nan 0.000 0.408 132 Y N 1.175 121.550 120.300 0.124 0.000 2.133 132 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 132 Y C 2.528 178.496 175.900 0.113 0.000 1.134 132 Y CA 1.677 59.850 58.100 0.122 0.000 1.133 132 Y CB -0.580 37.933 38.460 0.088 0.000 0.987 132 Y HN 0.118 nan 8.280 nan 0.000 0.502 133 A N 0.823 123.776 122.820 0.222 0.000 1.903 133 A HA -0.304 4.016 4.320 0.000 0.000 0.219 133 A C 2.330 179.869 177.584 -0.076 0.000 1.191 133 A CA 2.320 54.402 52.037 0.076 0.000 0.638 133 A CB -0.878 18.182 19.000 0.101 0.000 0.823 133 A HN 0.576 nan 8.150 nan 0.000 0.451 134 R N -2.437 117.987 120.500 -0.126 0.000 2.073 134 R HA -0.106 4.234 4.340 0.000 0.000 0.234 134 R C 1.988 178.259 176.300 -0.048 0.000 1.134 134 R CA 1.800 57.752 56.100 -0.246 0.000 0.952 134 R CB -0.402 29.549 30.300 -0.583 0.000 0.850 134 R HN 0.581 nan 8.270 nan 0.000 0.433 135 F N 0.598 120.535 119.950 -0.021 0.000 2.367 135 F HA -0.073 4.454 4.527 0.000 0.000 0.298 135 F C 1.309 177.030 175.800 -0.132 0.000 1.094 135 F CA 0.883 58.897 58.000 0.023 0.000 1.409 135 F CB 0.153 39.171 39.000 0.029 0.000 1.064 135 F HN 0.023 nan 8.300 nan 0.000 0.528 136 T N -1.774 112.715 114.554 -0.109 0.000 2.944 136 T HA 0.577 4.927 4.350 0.000 0.000 0.284 136 T C -0.328 174.256 174.700 -0.192 0.000 1.010 136 T CA -0.789 61.189 62.100 -0.204 0.000 1.025 136 T CB 1.716 70.378 68.868 -0.342 0.000 1.079 136 T HN 0.213 nan 8.240 nan 0.000 0.516 137 R N -0.602 119.783 120.500 -0.191 0.000 2.585 137 R HA -0.059 4.281 4.340 0.000 0.000 0.320 137 R C -2.997 173.115 176.300 -0.313 0.000 0.994 137 R CA -0.430 55.552 56.100 -0.196 0.000 0.637 137 R CB -2.252 27.948 30.300 -0.165 0.000 1.778 137 R HN 0.609 nan 8.270 nan 0.000 0.434 138 P HA 0.290 nan 4.420 nan 0.000 0.280 138 P C -0.288 176.661 177.300 -0.584 0.000 1.272 138 P CA -0.357 62.256 63.100 -0.811 0.000 0.819 138 P CB 1.137 31.788 31.700 -1.749 0.000 1.122 139 T N -0.309 113.919 114.554 -0.544 0.000 2.929 139 T HA 0.635 4.985 4.350 0.000 0.000 0.284 139 T C -0.492 174.139 174.700 -0.114 0.000 1.014 139 T CA -0.362 61.602 62.100 -0.227 0.000 1.051 139 T CB 0.218 69.007 68.868 -0.132 0.000 1.028 139 T HN 0.467 nan 8.240 nan 0.000 0.485 140 A N 1.868 124.699 122.820 0.019 0.000 2.309 140 A HA 0.636 4.956 4.320 0.000 0.000 0.298 140 A C 0.825 178.467 177.584 0.097 0.000 1.165 140 A CA -0.439 51.687 52.037 0.149 0.000 0.821 140 A CB 0.508 19.644 19.000 0.227 0.000 1.102 140 A HN 0.947 nan 8.150 nan 0.000 0.500 141 G N 1.526 110.404 108.800 0.130 0.000 3.860 141 G HA2 0.472 4.432 3.960 0.000 0.000 0.269 141 G HA3 0.472 4.432 3.960 0.000 0.000 0.269 141 G C -0.468 174.403 174.900 -0.048 0.000 1.112 141 G CA -0.034 45.092 45.100 0.043 0.000 1.674 141 G HN 0.569 nan 8.290 nan 0.000 0.628 142 V N 1.815 121.652 119.914 -0.128 0.000 2.398 142 V HA 0.421 4.541 4.120 0.000 0.000 0.286 142 V C -0.302 175.553 176.094 -0.399 0.000 1.026 142 V CA -0.900 61.192 62.300 -0.347 0.000 0.868 142 V CB 1.708 33.127 31.823 -0.673 0.000 0.982 142 V HN 0.407 nan 8.190 nan 0.000 0.443 143 L N 5.793 126.747 121.223 -0.447 0.000 2.307 143 L HA 0.654 4.994 4.340 0.000 0.000 0.284 143 L C -0.843 175.799 176.870 -0.380 0.000 1.023 143 L CA 0.226 54.864 54.840 -0.337 0.000 0.810 143 L CB 1.050 42.836 42.059 -0.456 0.000 1.231 143 L HN 0.441 nan 8.230 nan 0.000 0.423 144 F N 2.181 122.116 119.950 -0.025 0.000 2.425 144 F HA 0.483 5.010 4.527 0.000 0.000 0.331 144 F C 0.854 176.797 175.800 0.239 0.000 1.085 144 F CA -0.414 57.581 58.000 -0.007 0.000 1.028 144 F CB 1.541 40.289 39.000 -0.420 0.000 1.177 144 F HN 0.594 nan 8.300 nan 0.000 0.487 145 S N 0.099 116.054 115.700 0.425 0.000 2.562 145 S HA 0.047 4.518 4.470 0.000 0.000 0.281 145 S C 1.070 175.953 174.600 0.472 0.000 1.333 145 S CA -0.212 58.166 58.200 0.295 0.000 1.052 145 S CB 1.062 64.135 63.200 -0.213 0.000 0.884 145 S HN 0.772 nan 8.310 nan 0.000 0.506 146 S N 1.807 117.889 115.700 0.637 0.000 2.474 146 S HA 0.035 4.505 4.470 0.000 0.000 0.235 146 S C 0.705 175.561 174.600 0.428 0.000 0.997 146 S CA 0.122 58.547 58.200 0.375 0.000 0.949 146 S CB -0.333 62.917 63.200 0.083 0.000 0.766 146 S HN 0.690 nan 8.310 nan 0.000 0.517 147 R N -0.223 120.493 120.500 0.360 0.000 2.888 147 R HA 0.630 4.970 4.340 0.000 0.000 0.264 147 R C -0.486 175.773 176.300 -0.068 0.000 1.045 147 R CA -0.670 55.529 56.100 0.164 0.000 0.962 147 R CB 1.211 31.554 30.300 0.072 0.000 1.210 147 R HN 0.287 nan 8.270 nan 0.000 0.479 148 M N 0.697 120.092 119.600 -0.341 0.000 2.706 148 M HA 0.572 5.052 4.480 0.000 0.000 0.304 148 M C -0.036 176.011 176.300 -0.422 0.000 1.217 148 M CA -1.195 53.844 55.300 -0.435 0.000 0.922 148 M CB 2.102 34.266 32.600 -0.726 0.000 1.637 148 M HN 0.416 nan 8.290 nan 0.000 0.492 149 V N -0.712 118.919 119.914 -0.472 0.000 3.007 149 V HA 0.683 4.803 4.120 0.000 0.000 0.311 149 V C -1.201 174.580 176.094 -0.521 0.000 1.120 149 V CA -0.780 61.186 62.300 -0.558 0.000 0.980 149 V CB 2.290 33.697 31.823 -0.694 0.000 1.033 149 V HN 0.816 nan 8.190 nan 0.000 0.429 150 I N 3.969 124.188 120.570 -0.585 0.000 2.382 150 I HA 0.747 4.917 4.170 0.000 0.000 0.286 150 I C 0.093 176.015 176.117 -0.325 0.000 1.002 150 I CA 0.031 61.029 61.300 -0.504 0.000 1.135 150 I CB 1.674 39.187 38.000 -0.810 0.000 1.288 150 I HN 1.110 nan 8.210 nan 0.000 0.448 151 S N 3.603 119.176 115.700 -0.211 0.000 2.688 151 S HA 0.486 4.956 4.470 0.000 0.000 0.275 151 S C -1.511 173.096 174.600 0.012 0.000 1.175 151 S CA -1.077 57.045 58.200 -0.130 0.000 0.818 151 S CB 2.094 65.108 63.200 -0.309 0.000 1.157 151 S HN 0.354 nan 8.310 nan 0.000 0.482 152 D N 0.929 121.383 120.400 0.090 0.000 2.308 152 D HA 0.620 5.260 4.640 0.000 0.000 0.251 152 D C -1.152 175.281 176.300 0.222 0.000 1.127 152 D CA 0.293 54.368 54.000 0.125 0.000 0.876 152 D CB 0.760 41.617 40.800 0.096 0.000 1.176 152 D HN 0.437 nan 8.370 nan 0.000 0.446 153 F N 1.725 121.695 119.950 0.034 0.000 2.569 153 F HA 0.169 4.696 4.527 0.000 0.000 0.312 153 F C 0.018 175.837 175.800 0.032 0.000 1.109 153 F CA -0.810 57.214 58.000 0.041 0.000 0.919 153 F CB 1.267 40.293 39.000 0.044 0.000 1.211 153 F HN 0.113 nan 8.300 nan 0.000 0.446 154 E N 3.841 123.637 120.200 -0.674 0.000 2.294 154 E HA -0.242 4.108 4.350 0.000 0.000 0.228 154 E C 1.104 177.600 176.600 -0.174 0.000 1.253 154 E CA 1.397 57.513 56.400 -0.475 0.000 0.716 154 E CB -1.588 27.788 29.700 -0.540 0.000 1.184 154 E HN 1.334 nan 8.360 nan 0.000 0.374 155 G N -0.607 108.137 108.800 -0.093 0.000 2.162 155 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 155 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 155 G C 0.166 175.076 174.900 0.016 0.000 0.976 155 G CA 0.932 46.017 45.100 -0.026 0.000 0.655 155 G HN 0.331 nan 8.290 nan 0.000 0.533 156 K N 0.267 120.689 120.400 0.037 0.000 2.375 156 K HA 0.514 4.834 4.320 0.000 0.000 0.249 156 K C -2.970 173.677 176.600 0.079 0.000 0.942 156 K CA -2.314 54.012 56.287 0.066 0.000 0.806 156 K CB 2.645 35.186 32.500 0.067 0.000 1.227 156 K HN -0.091 nan 8.250 nan 0.000 0.430 157 P HA 0.049 nan 4.420 nan 0.000 0.268 157 P C -0.979 176.340 177.300 0.033 0.000 1.204 157 P CA 0.013 63.143 63.100 0.049 0.000 0.768 157 P CB 0.545 32.277 31.700 0.053 0.000 0.842 158 T N 3.364 117.920 114.554 0.004 0.000 2.928 158 T HA 0.342 4.692 4.350 0.000 0.000 0.296 158 T C -0.647 174.001 174.700 -0.087 0.000 1.000 158 T CA -0.495 61.601 62.100 -0.008 0.000 0.989 158 T CB 0.761 69.667 68.868 0.064 0.000 1.005 158 T HN 0.140 nan 8.240 nan 0.000 0.442 159 L N 4.888 126.073 121.223 -0.063 0.000 2.360 159 L HA 0.634 4.974 4.340 0.000 0.000 0.276 159 L C -0.659 176.134 176.870 -0.129 0.000 1.121 159 L CA 0.491 55.231 54.840 -0.167 0.000 0.845 159 L CB -0.223 41.756 42.059 -0.134 0.000 1.143 159 L HN 0.678 nan 8.230 nan 0.000 0.452 160 M N 6.420 125.913 119.600 -0.178 0.000 2.593 160 M HA 0.674 5.154 4.480 0.000 0.000 0.290 160 M C -0.805 175.489 176.300 -0.010 0.000 1.244 160 M CA -0.701 54.559 55.300 -0.067 0.000 0.857 160 M CB 2.440 35.056 32.600 0.026 0.000 1.738 160 M HN 0.694 nan 8.290 nan 0.000 0.461 161 M N 0.420 120.003 119.600 -0.028 0.000 2.949 161 M HA 0.784 5.264 4.480 0.000 0.000 0.270 161 M C -1.670 174.404 176.300 -0.377 0.000 1.221 161 M CA -0.768 54.456 55.300 -0.126 0.000 0.818 161 M CB 2.072 34.577 32.600 -0.159 0.000 1.635 161 M HN 0.672 nan 8.290 nan 0.000 0.492 162 R N 0.416 120.594 120.500 -0.538 0.000 2.739 162 R HA 0.947 5.287 4.340 0.000 0.000 0.271 162 R C -1.931 174.342 176.300 -0.045 0.000 1.010 162 R CA -1.093 54.749 56.100 -0.430 0.000 0.897 162 R CB 1.671 31.529 30.300 -0.736 0.000 1.236 162 R HN 1.053 nan 8.270 nan 0.000 0.466 163 L N -1.586 119.705 121.223 0.114 0.000 2.376 163 L HA 1.020 5.360 4.340 0.000 0.000 0.258 163 L C -1.170 175.823 176.870 0.205 0.000 1.013 163 L CA -0.975 53.946 54.840 0.134 0.000 0.822 163 L CB 2.264 44.105 42.059 -0.363 0.000 1.388 163 L HN 0.946 nan 8.230 nan 0.000 0.413 164 A N 1.159 123.869 122.820 -0.184 0.000 2.435 164 A HA 0.706 5.026 4.320 0.000 0.000 0.304 164 A C -1.129 176.319 177.584 -0.228 0.000 1.064 164 A CA -0.572 51.312 52.037 -0.254 0.000 0.727 164 A CB 1.338 19.842 19.000 -0.827 0.000 1.284 164 A HN 0.780 nan 8.150 nan 0.000 0.415 165 N N 1.810 120.289 118.700 -0.369 0.000 2.401 165 N HA 0.208 4.948 4.740 0.000 0.000 0.255 165 N C 0.306 175.662 175.510 -0.256 0.000 1.110 165 N CA -0.220 52.613 53.050 -0.362 0.000 0.949 165 N CB 0.350 38.468 38.487 -0.615 0.000 1.110 165 N HN 0.582 nan 8.380 nan 0.000 0.490 166 L N 2.354 123.475 121.223 -0.170 0.000 2.599 166 L HA 0.139 4.479 4.340 0.000 0.000 0.230 166 L C 0.832 177.654 176.870 -0.080 0.000 1.141 166 L CA 0.437 55.195 54.840 -0.137 0.000 0.877 166 L CB -0.065 41.929 42.059 -0.108 0.000 1.009 166 L HN 0.356 nan 8.230 nan 0.000 0.447 167 R N -1.203 119.267 120.500 -0.050 0.000 2.912 167 R HA 0.339 4.679 4.340 0.000 0.000 0.262 167 R C 0.692 176.965 176.300 -0.045 0.000 1.057 167 R CA -1.005 55.082 56.100 -0.022 0.000 0.981 167 R CB 1.731 32.057 30.300 0.044 0.000 1.201 167 R HN -0.185 nan 8.270 nan 0.000 0.484 168 I N 1.109 121.654 120.570 -0.041 0.000 2.761 168 I HA -0.012 4.158 4.170 0.000 0.000 0.261 168 I C 0.282 176.370 176.117 -0.049 0.000 1.198 168 I CA 1.060 62.328 61.300 -0.054 0.000 1.482 168 I CB -0.466 37.505 38.000 -0.049 0.000 1.100 168 I HN 0.575 nan 8.210 nan 0.000 0.445 169 E N 0.830 121.026 120.200 -0.006 0.000 2.392 169 E HA 0.180 4.530 4.350 0.000 0.000 0.256 169 E C 0.012 176.560 176.600 -0.087 0.000 1.145 169 E CA 0.055 56.459 56.400 0.008 0.000 0.929 169 E CB 0.453 30.223 29.700 0.117 0.000 0.998 169 E HN 0.171 nan 8.360 nan 0.000 0.442 170 Q N 0.523 120.246 119.800 -0.128 0.000 2.266 170 Q HA 0.523 4.863 4.340 0.000 0.000 0.261 170 Q C -0.573 175.278 176.000 -0.248 0.000 0.985 170 Q CA -0.563 55.138 55.803 -0.171 0.000 0.873 170 Q CB 1.702 30.390 28.738 -0.083 0.000 1.306 170 Q HN 0.423 nan 8.270 nan 0.000 0.447 171 I N 3.632 124.106 120.570 -0.159 0.000 2.354 171 I HA 0.360 4.530 4.170 0.000 0.000 0.292 171 I C -0.433 175.756 176.117 0.121 0.000 0.989 171 I CA -0.862 60.424 61.300 -0.023 0.000 1.188 171 I CB 0.985 39.105 38.000 0.199 0.000 1.342 171 I HN 0.495 nan 8.210 nan 0.000 0.457 172 I N 1.922 122.572 120.570 0.134 0.000 2.603 172 I HA 0.518 4.688 4.170 0.000 0.000 0.300 172 I C -0.132 176.046 176.117 0.102 0.000 1.017 172 I CA -0.487 60.876 61.300 0.104 0.000 1.098 172 I CB 1.588 39.630 38.000 0.071 0.000 1.279 172 I HN 0.680 nan 8.210 nan 0.000 0.437 173 E N 2.158 122.389 120.200 0.051 0.000 2.298 173 E HA -0.142 4.208 4.350 0.000 0.000 0.235 173 E C -0.571 176.038 176.600 0.014 0.000 1.167 173 E CA 0.489 56.907 56.400 0.030 0.000 0.708 173 E CB -1.087 28.635 29.700 0.037 0.000 1.236 173 E HN 0.926 nan 8.360 nan 0.000 0.386 174 A N 1.714 124.535 122.820 0.001 0.000 2.274 174 A HA 0.423 4.743 4.320 0.000 0.000 0.309 174 A C -0.186 177.380 177.584 -0.030 0.000 1.226 174 A CA -0.475 51.510 52.037 -0.088 0.000 0.853 174 A CB 0.714 19.741 19.000 0.045 0.000 1.146 174 A HN 0.180 nan 8.150 nan 0.000 0.518 175 D N 1.415 121.709 120.400 -0.176 0.000 2.256 175 D HA 0.432 5.072 4.640 0.000 0.000 0.246 175 D C -0.941 175.293 176.300 -0.111 0.000 1.042 175 D CA -0.006 53.971 54.000 -0.039 0.000 0.841 175 D CB 2.190 43.002 40.800 0.020 0.000 1.223 175 D HN 0.314 nan 8.370 nan 0.000 0.470 176 V N 3.369 123.237 119.914 -0.076 0.000 2.628 176 V HA 0.393 4.513 4.120 0.000 0.000 0.306 176 V C -1.313 174.654 176.094 -0.213 0.000 1.045 176 V CA -0.413 61.815 62.300 -0.121 0.000 0.905 176 V CB 1.915 33.529 31.823 -0.347 0.000 0.997 176 V HN 0.566 nan 8.190 nan 0.000 0.436 177 H N 6.083 125.178 119.070 0.042 0.000 2.658 177 H HA 0.478 5.034 4.556 0.000 0.000 0.337 177 H C -1.223 174.154 175.328 0.081 0.000 1.009 177 H CA -0.450 55.634 56.048 0.060 0.000 1.231 177 H CB 2.003 31.803 29.762 0.062 0.000 1.508 177 H HN 0.586 nan 8.280 nan 0.000 0.517 178 L N 4.963 126.276 121.223 0.151 0.000 2.305 178 L HA 0.451 4.791 4.340 0.000 0.000 0.284 178 L C -1.269 175.702 176.870 0.168 0.000 1.013 178 L CA -0.586 54.344 54.840 0.149 0.000 0.819 178 L CB 1.208 43.316 42.059 0.083 0.000 1.227 178 L HN 0.285 nan 8.230 nan 0.000 0.417 179 V N 5.857 125.886 119.914 0.191 0.000 2.577 179 V HA 0.401 4.521 4.120 0.000 0.000 0.303 179 V C -0.590 175.541 176.094 0.063 0.000 1.042 179 V CA -0.735 61.659 62.300 0.156 0.000 0.872 179 V CB 1.754 33.693 31.823 0.194 0.000 0.998 179 V HN 0.714 nan 8.190 nan 0.000 0.423 180 L N 6.738 127.957 121.223 -0.007 0.000 2.319 180 L HA 0.621 4.961 4.340 0.000 0.000 0.280 180 L C -0.377 176.336 176.870 -0.261 0.000 1.099 180 L CA 0.402 55.077 54.840 -0.276 0.000 0.828 180 L CB 1.284 43.245 42.059 -0.164 0.000 1.150 180 L HN 0.457 nan 8.230 nan 0.000 0.442 181 V N 6.639 126.285 119.914 -0.446 0.000 2.448 181 V HA 0.756 4.876 4.120 0.000 0.000 0.295 181 V C -0.092 175.761 176.094 -0.402 0.000 1.025 181 V CA -0.632 61.338 62.300 -0.549 0.000 0.859 181 V CB 1.461 32.844 31.823 -0.733 0.000 0.988 181 V HN 0.976 nan 8.190 nan 0.000 0.431 182 R N 1.945 122.253 120.500 -0.320 0.000 2.733 182 R HA 0.618 4.958 4.340 0.000 0.000 0.272 182 R C -1.252 174.910 176.300 -0.230 0.000 1.029 182 R CA -0.718 55.245 56.100 -0.228 0.000 0.888 182 R CB 1.607 31.801 30.300 -0.177 0.000 1.251 182 R HN 0.428 nan 8.270 nan 0.000 0.464 183 S N 0.772 116.369 115.700 -0.172 0.000 2.474 183 S HA 0.227 4.697 4.470 0.000 0.000 0.276 183 S C -0.718 173.737 174.600 -0.242 0.000 1.227 183 S CA -0.552 57.533 58.200 -0.192 0.000 1.050 183 S CB 0.713 63.873 63.200 -0.067 0.000 0.939 183 S HN 0.428 nan 8.310 nan 0.000 0.490 184 E N 1.700 121.631 120.200 -0.448 0.000 2.359 184 E HA 0.541 4.891 4.350 0.000 0.000 0.266 184 E C -0.968 175.485 176.600 -0.245 0.000 0.920 184 E CA -0.830 55.336 56.400 -0.391 0.000 0.788 184 E CB 1.817 31.225 29.700 -0.488 0.000 1.279 184 E HN 0.407 nan 8.360 nan 0.000 0.438 185 I N 1.403 121.973 120.570 0.000 0.000 2.404 185 I HA 0.171 4.341 4.170 0.000 0.000 0.293 185 I C 0.120 176.395 176.117 0.262 0.000 0.992 185 I CA -0.390 61.006 61.300 0.160 0.000 1.149 185 I CB 1.793 39.845 38.000 0.087 0.000 1.315 185 I HN 0.451 nan 8.210 nan 0.000 0.446 186 S N 3.856 119.746 115.700 0.317 0.000 2.672 186 S HA 0.300 4.770 4.470 0.000 0.000 0.276 186 S C 0.714 175.380 174.600 0.110 0.000 1.207 186 S CA -0.693 57.634 58.200 0.212 0.000 1.002 186 S CB 1.416 64.674 63.200 0.096 0.000 0.998 186 S HN 0.686 nan 8.310 nan 0.000 0.542 187 Q N 0.489 120.336 119.800 0.078 0.000 2.133 187 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 187 Q C 0.971 176.995 176.000 0.040 0.000 0.991 187 Q CA 2.056 57.891 55.803 0.052 0.000 0.867 187 Q CB -0.386 28.375 28.738 0.038 0.000 0.911 187 Q HN 0.783 nan 8.270 nan 0.000 0.417 188 E N -0.585 119.633 120.200 0.030 0.000 2.485 188 E HA 0.097 4.447 4.350 0.000 0.000 0.194 188 E C 0.617 177.234 176.600 0.028 0.000 1.098 188 E CA 0.499 56.909 56.400 0.017 0.000 0.878 188 E CB -0.023 29.674 29.700 -0.005 0.000 0.939 188 E HN 0.464 nan 8.360 nan 0.000 0.503 189 G N 1.736 110.565 108.800 0.048 0.000 2.249 189 G HA2 -0.336 3.624 3.960 0.000 0.000 0.273 189 G HA3 -0.336 3.624 3.960 0.000 0.000 0.273 189 G C 0.134 175.073 174.900 0.066 0.000 1.036 189 G CA 0.751 45.884 45.100 0.056 0.000 0.824 189 G HN 0.315 nan 8.290 nan 0.000 0.504 190 M N -1.051 118.601 119.600 0.087 0.000 2.268 190 M HA 0.738 5.218 4.480 0.000 0.000 0.344 190 M C -0.230 176.216 176.300 0.243 0.000 1.106 190 M CA -1.154 54.211 55.300 0.107 0.000 1.010 190 M CB 2.407 35.028 32.600 0.035 0.000 1.649 190 M HN 0.098 nan 8.290 nan 0.000 0.443 191 V N 6.342 126.388 119.914 0.220 0.000 2.370 191 V HA 0.696 4.816 4.120 0.000 0.000 0.279 191 V C -1.060 175.224 176.094 0.317 0.000 1.029 191 V CA -0.376 62.070 62.300 0.243 0.000 0.870 191 V CB 0.587 32.474 31.823 0.106 0.000 0.984 191 V HN 0.855 nan 8.190 nan 0.000 0.451 192 F N 4.365 124.330 119.950 0.024 0.000 2.664 192 F HA 0.831 5.358 4.527 0.000 0.000 0.329 192 F C -0.499 175.313 175.800 0.021 0.000 1.090 192 F CA -1.606 56.410 58.000 0.026 0.000 0.978 192 F CB 1.467 40.485 39.000 0.031 0.000 1.378 192 F HN 0.335 nan 8.300 nan 0.000 0.495 193 R N 1.800 122.326 120.500 0.044 0.000 2.255 193 R HA 0.468 4.808 4.340 0.000 0.000 0.326 193 R C -1.087 175.192 176.300 -0.035 0.000 0.986 193 R CA -0.503 55.539 56.100 -0.097 0.000 0.847 193 R CB 1.032 31.324 30.300 -0.014 0.000 1.111 193 R HN 0.836 nan 8.270 nan 0.000 0.452 194 R N 3.574 123.939 120.500 -0.226 0.000 2.711 194 R HA 0.437 4.777 4.340 0.000 0.000 0.284 194 R C -1.147 175.020 176.300 -0.222 0.000 0.968 194 R CA -0.682 55.369 56.100 -0.081 0.000 0.924 194 R CB 0.931 31.115 30.300 -0.193 0.000 1.162 194 R HN 0.398 nan 8.270 nan 0.000 0.465 195 F N 2.824 122.640 119.950 -0.224 0.000 2.436 195 F HA 0.399 4.926 4.527 0.000 0.000 0.340 195 F C 0.359 175.947 175.800 -0.353 0.000 1.113 195 F CA -0.427 57.456 58.000 -0.194 0.000 1.022 195 F CB 1.278 40.218 39.000 -0.100 0.000 1.128 195 F HN 0.252 nan 8.300 nan 0.000 0.466 196 H N 2.113 121.243 119.070 0.100 0.000 2.495 196 H HA 0.255 4.811 4.556 0.000 0.000 0.348 196 H C -1.039 174.342 175.328 0.088 0.000 1.113 196 H CA -0.780 55.317 56.048 0.082 0.000 1.195 196 H CB 1.954 31.733 29.762 0.029 0.000 1.521 196 H HN 0.493 nan 8.280 nan 0.000 0.509 197 D N 4.202 124.726 120.400 0.206 0.000 2.411 197 D HA 0.143 4.783 4.640 0.000 0.000 0.225 197 D C 0.526 176.922 176.300 0.160 0.000 1.156 197 D CA -0.291 53.819 54.000 0.184 0.000 0.874 197 D CB 1.217 42.128 40.800 0.185 0.000 1.034 197 D HN 0.288 nan 8.370 nan 0.000 0.502 198 L N 2.220 123.495 121.223 0.087 0.000 2.455 198 L HA 0.080 4.420 4.340 0.000 0.000 0.272 198 L C 1.413 178.407 176.870 0.205 0.000 1.174 198 L CA -0.152 54.679 54.840 -0.014 0.000 0.869 198 L CB -0.074 41.703 42.059 -0.470 0.000 1.130 198 L HN 0.290 nan 8.230 nan 0.000 0.474 199 T N 1.878 116.640 114.554 0.347 0.000 2.907 199 T HA 0.488 4.838 4.350 0.000 0.000 0.298 199 T C -0.139 174.715 174.700 0.256 0.000 1.017 199 T CA -0.761 61.477 62.100 0.231 0.000 1.118 199 T CB 0.933 69.891 68.868 0.150 0.000 0.948 199 T HN 0.345 nan 8.240 nan 0.000 0.531 200 L N 3.404 124.714 121.223 0.146 0.000 2.322 200 L HA 0.344 4.684 4.340 0.000 0.000 0.279 200 L C 2.103 179.037 176.870 0.106 0.000 1.036 200 L CA -0.958 53.953 54.840 0.119 0.000 0.807 200 L CB 1.740 43.839 42.059 0.068 0.000 1.226 200 L HN 1.034 nan 8.230 nan 0.000 0.433 201 T N -0.619 113.997 114.554 0.104 0.000 2.996 201 T HA -0.156 4.194 4.350 0.000 0.000 0.271 201 T C 0.719 175.500 174.700 0.134 0.000 1.126 201 T CA 0.784 62.955 62.100 0.118 0.000 1.103 201 T CB -0.140 68.816 68.868 0.148 0.000 0.870 201 T HN 0.661 nan 8.240 nan 0.000 0.528 202 R N 0.043 120.639 120.500 0.160 0.000 2.725 202 R HA 0.289 4.629 4.340 0.000 0.000 0.276 202 R C -0.061 176.416 176.300 0.295 0.000 1.189 202 R CA 0.299 56.520 56.100 0.203 0.000 1.083 202 R CB 0.793 31.224 30.300 0.219 0.000 1.262 202 R HN 0.178 nan 8.270 nan 0.000 0.415 203 S N 2.555 118.380 115.700 0.210 0.000 2.526 203 S HA 0.205 4.675 4.470 0.000 0.000 0.220 203 S C 0.471 175.240 174.600 0.282 0.000 1.017 203 S CA -0.342 57.966 58.200 0.180 0.000 0.930 203 S CB 0.280 63.453 63.200 -0.045 0.000 0.856 203 S HN 0.505 nan 8.310 nan 0.000 0.497 204 R N 2.383 123.007 120.500 0.207 0.000 2.343 204 R HA 0.653 4.993 4.340 0.000 0.000 0.320 204 R C -1.162 175.111 176.300 -0.044 0.000 0.956 204 R CA -0.396 55.769 56.100 0.109 0.000 0.836 204 R CB 1.303 31.629 30.300 0.044 0.000 1.151 204 R HN 0.131 nan 8.270 nan 0.000 0.450 205 S N 5.809 121.376 115.700 -0.223 0.000 2.530 205 S HA 0.491 4.961 4.470 0.000 0.000 0.322 205 S C -2.037 172.452 174.600 -0.185 0.000 1.085 205 S CA -1.704 56.229 58.200 -0.446 0.000 1.096 205 S CB 1.409 63.925 63.200 -1.139 0.000 0.988 205 S HN 0.574 nan 8.310 nan 0.000 0.466 206 P HA 0.215 nan 4.420 nan 0.000 0.222 206 P C -0.211 177.076 177.300 -0.022 0.000 1.153 206 P CA 0.698 63.768 63.100 -0.051 0.000 0.798 206 P CB 0.157 31.829 31.700 -0.047 0.000 0.796 207 I N -1.068 119.482 120.570 -0.034 0.000 2.517 207 I HA 0.232 4.402 4.170 0.000 0.000 0.280 207 I C -0.984 175.161 176.117 0.047 0.000 1.061 207 I CA -0.938 60.366 61.300 0.006 0.000 1.091 207 I CB 1.347 39.334 38.000 -0.022 0.000 1.205 207 I HN -0.242 nan 8.210 nan 0.000 0.459 208 F N 6.189 126.104 119.950 -0.058 0.000 2.411 208 F HA 0.497 5.024 4.527 0.000 0.000 0.350 208 F C 0.776 176.567 175.800 -0.015 0.000 1.114 208 F CA -0.067 57.922 58.000 -0.018 0.000 1.135 208 F CB 1.213 40.302 39.000 0.149 0.000 1.120 208 F HN 0.489 nan 8.300 nan 0.000 0.495 209 S N 4.007 119.411 115.700 -0.493 0.000 2.699 209 S HA 0.244 4.714 4.470 0.000 0.000 0.277 209 S C 0.636 174.965 174.600 -0.453 0.000 1.062 209 S CA -0.182 57.765 58.200 -0.422 0.000 1.116 209 S CB 0.349 63.440 63.200 -0.183 0.000 0.977 209 S HN 0.557 nan 8.310 nan 0.000 0.498 210 L N 0.206 121.207 121.223 -0.370 0.000 3.569 210 L HA 0.565 4.905 4.340 0.000 0.000 0.178 210 L C 0.477 177.239 176.870 -0.181 0.000 1.286 210 L CA 0.057 54.774 54.840 -0.205 0.000 0.952 210 L CB 0.133 42.237 42.059 0.074 0.000 1.540 210 L HN 0.261 nan 8.230 nan 0.000 0.661 211 S N -1.446 114.305 115.700 0.085 0.000 2.599 211 S HA 0.566 5.036 4.470 0.000 0.000 0.287 211 S C -2.397 172.508 174.600 0.509 0.000 1.105 211 S CA -0.362 57.977 58.200 0.232 0.000 0.899 211 S CB 1.841 65.058 63.200 0.029 0.000 1.100 211 S HN 0.238 nan 8.310 nan 0.000 0.482 212 W N 3.094 124.553 121.300 0.264 0.000 2.934 212 W HA 0.424 5.084 4.660 0.000 0.000 0.333 212 W C -1.447 175.088 176.519 0.027 0.000 1.035 212 W CA -0.646 56.804 57.345 0.176 0.000 1.256 212 W CB 0.822 30.391 29.460 0.181 0.000 1.306 212 W HN 0.512 nan 8.180 nan 0.000 0.430 213 T N 5.029 119.776 114.554 0.321 0.000 2.728 213 T HA 0.408 4.758 4.350 0.000 0.000 0.296 213 T C -0.124 174.520 174.700 -0.093 0.000 0.940 213 T CA -0.174 61.912 62.100 -0.023 0.000 1.013 213 T CB 1.083 69.933 68.868 -0.030 0.000 0.912 213 T HN 0.136 nan 8.240 nan 0.000 0.484 214 V N 5.720 125.449 119.914 -0.308 0.000 2.567 214 V HA 0.520 4.640 4.120 0.000 0.000 0.289 214 V C 0.120 176.128 176.094 -0.143 0.000 1.049 214 V CA -0.513 61.591 62.300 -0.327 0.000 0.969 214 V CB 1.418 32.938 31.823 -0.505 0.000 0.995 214 V HN 0.833 nan 8.190 nan 0.000 0.471 215 M N 4.127 123.689 119.600 -0.063 0.000 2.326 215 M HA 0.384 4.864 4.480 0.000 0.000 0.292 215 M C -1.429 174.908 176.300 0.062 0.000 1.081 215 M CA -0.568 54.714 55.300 -0.030 0.000 0.919 215 M CB 2.139 34.688 32.600 -0.085 0.000 1.634 215 M HN 0.818 nan 8.290 nan 0.000 0.451 216 H N 4.101 123.152 119.070 -0.031 0.000 2.792 216 H HA 0.495 5.051 4.556 0.000 0.000 0.298 216 H C -2.751 172.593 175.328 0.027 0.000 1.042 216 H CA -1.585 54.467 56.048 0.007 0.000 1.300 216 H CB 1.307 31.072 29.762 0.004 0.000 1.431 216 H HN 0.188 nan 8.280 nan 0.000 0.496 217 P HA 0.061 nan 4.420 nan 0.000 0.271 217 P C -0.031 177.033 177.300 -0.394 0.000 1.233 217 P CA 0.048 63.036 63.100 -0.186 0.000 0.764 217 P CB 0.474 32.135 31.700 -0.065 0.000 0.825 218 I N 4.154 124.619 120.570 -0.176 0.000 2.349 218 I HA 0.052 4.222 4.170 0.000 0.000 0.302 218 I C 0.855 177.027 176.117 0.092 0.000 1.180 218 I CA -0.007 61.275 61.300 -0.031 0.000 1.405 218 I CB -0.561 37.508 38.000 0.115 0.000 1.474 218 I HN 0.363 nan 8.210 nan 0.000 0.632 219 D N 4.251 124.633 120.400 -0.030 0.000 2.494 219 D HA 0.083 4.723 4.640 0.000 0.000 0.259 219 D C 1.436 177.534 176.300 -0.336 0.000 1.109 219 D CA -0.545 53.409 54.000 -0.078 0.000 1.040 219 D CB 0.330 40.997 40.800 -0.222 0.000 1.175 219 D HN 0.430 nan 8.370 nan 0.000 0.584 220 H N -0.527 118.117 119.070 -0.711 0.000 2.466 220 H HA -0.185 4.371 4.556 0.000 0.000 0.297 220 H C 0.697 175.674 175.328 -0.584 0.000 1.113 220 H CA 1.680 57.033 56.048 -1.157 0.000 1.273 220 H CB -0.946 28.290 29.762 -0.877 0.000 1.371 220 H HN 0.608 nan 8.280 nan 0.000 0.528 221 H N 0.259 119.006 119.070 -0.539 0.000 2.548 221 H HA 0.146 4.702 4.556 0.000 0.000 0.265 221 H C 0.803 176.083 175.328 -0.079 0.000 0.969 221 H CA 0.264 56.158 56.048 -0.256 0.000 1.155 221 H CB 0.474 30.075 29.762 -0.268 0.000 1.394 221 H HN 0.198 nan 8.280 nan 0.000 0.570 222 S N 1.248 116.981 115.700 0.055 0.000 2.545 222 S HA 0.057 4.527 4.470 0.000 0.000 0.275 222 S C -1.597 173.111 174.600 0.180 0.000 1.299 222 S CA -1.570 56.756 58.200 0.210 0.000 1.048 222 S CB 0.899 64.277 63.200 0.297 0.000 0.938 222 S HN 0.017 nan 8.310 nan 0.000 0.496 223 P HA -0.034 nan 4.420 nan 0.000 0.226 223 P C 0.672 177.976 177.300 0.007 0.000 1.146 223 P CA 0.985 64.033 63.100 -0.086 0.000 0.773 223 P CB -0.223 31.253 31.700 -0.373 0.000 0.772 224 I N -7.694 112.967 120.570 0.152 0.000 3.927 224 I HA 0.257 4.427 4.170 0.000 0.000 0.332 224 I C 0.112 176.360 176.117 0.218 0.000 1.485 224 I CA -0.976 60.428 61.300 0.175 0.000 1.131 224 I CB -0.586 37.542 38.000 0.214 0.000 1.092 224 I HN -0.289 nan 8.210 nan 0.000 0.410 225 Y N 3.438 123.794 120.300 0.094 0.000 2.717 225 Y HA 0.298 4.848 4.550 0.000 0.000 0.330 225 Y C 1.612 177.558 175.900 0.077 0.000 1.217 225 Y CA 1.086 59.235 58.100 0.082 0.000 1.506 225 Y CB 0.480 38.979 38.460 0.066 0.000 1.268 225 Y HN 0.503 nan 8.280 nan 0.000 0.561 226 G N 3.904 112.450 108.800 -0.424 0.000 2.187 226 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 226 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 226 G C 0.169 175.026 174.900 -0.072 0.000 1.000 226 G CA 0.368 45.295 45.100 -0.289 0.000 0.718 226 G HN 0.587 nan 8.290 nan 0.000 0.519 227 E N 0.263 120.482 120.200 0.031 0.000 2.314 227 E HA 0.610 4.960 4.350 0.000 0.000 0.262 227 E C 0.789 177.451 176.600 0.104 0.000 1.093 227 E CA 0.585 57.035 56.400 0.082 0.000 0.908 227 E CB 1.287 31.078 29.700 0.152 0.000 1.091 227 E HN 0.562 nan 8.360 nan 0.000 0.425 228 T N -2.892 111.668 114.554 0.011 0.000 2.838 228 T HA 0.156 4.506 4.350 0.000 0.000 0.292 228 T C 0.687 175.260 174.700 -0.212 0.000 1.113 228 T CA -0.761 61.178 62.100 -0.268 0.000 1.008 228 T CB 1.424 70.101 68.868 -0.319 0.000 1.259 228 T HN 0.248 nan 8.240 nan 0.000 0.520 229 D N 0.252 120.295 120.400 -0.594 0.000 2.126 229 D HA -0.216 4.424 4.640 0.000 0.000 0.190 229 D C 1.774 178.011 176.300 -0.105 0.000 1.001 229 D CA 2.203 56.067 54.000 -0.226 0.000 0.841 229 D CB -0.031 40.509 40.800 -0.433 0.000 0.949 229 D HN 0.783 nan 8.370 nan 0.000 0.446 230 E N -0.977 119.121 120.200 -0.171 0.000 2.049 230 E HA -0.242 4.108 4.350 0.000 0.000 0.198 230 E C 2.019 178.572 176.600 -0.078 0.000 1.007 230 E CA 2.291 58.624 56.400 -0.112 0.000 0.809 230 E CB -0.263 29.362 29.700 -0.124 0.000 0.749 230 E HN 0.498 nan 8.360 nan 0.000 0.450 231 T N -0.612 113.899 114.554 -0.071 0.000 2.788 231 T HA -0.129 4.221 4.350 0.000 0.000 0.268 231 T C 2.113 176.799 174.700 -0.023 0.000 1.044 231 T CA 1.164 63.236 62.100 -0.047 0.000 1.139 231 T CB -0.449 68.399 68.868 -0.032 0.000 0.867 231 T HN 0.157 nan 8.240 nan 0.000 0.454 232 L N 0.326 121.571 121.223 0.038 0.000 2.017 232 L HA -0.049 4.291 4.340 0.000 0.000 0.208 232 L C 3.357 180.231 176.870 0.006 0.000 1.073 232 L CA 1.645 56.531 54.840 0.076 0.000 0.745 232 L CB -0.479 41.720 42.059 0.234 0.000 0.894 232 L HN 0.237 nan 8.230 nan 0.000 0.432 233 R N -0.159 120.339 120.500 -0.004 0.000 2.105 233 R HA -0.159 4.181 4.340 0.000 0.000 0.239 233 R C 2.066 178.224 176.300 -0.237 0.000 1.135 233 R CA 1.462 57.525 56.100 -0.061 0.000 0.967 233 R CB -0.489 29.792 30.300 -0.032 0.000 0.861 233 R HN 0.423 nan 8.270 nan 0.000 0.442 234 N N 0.548 119.128 118.700 -0.200 0.000 2.104 234 N HA -0.122 4.618 4.740 0.000 0.000 0.190 234 N C 1.479 176.775 175.510 -0.356 0.000 1.024 234 N CA 1.860 54.752 53.050 -0.264 0.000 0.853 234 N CB -0.256 38.144 38.487 -0.145 0.000 1.008 234 N HN 0.212 nan 8.380 nan 0.000 0.424 235 S N -0.155 115.403 115.700 -0.236 0.000 2.631 235 S HA 0.039 4.509 4.470 0.000 0.000 0.217 235 S C -0.236 174.282 174.600 -0.137 0.000 0.958 235 S CA -0.316 57.778 58.200 -0.177 0.000 0.920 235 S CB -0.483 62.647 63.200 -0.116 0.000 0.776 235 S HN 0.291 nan 8.310 nan 0.000 0.517 236 H N 1.273 120.311 119.070 -0.053 0.000 2.592 236 H HA -0.119 4.437 4.556 0.000 0.000 0.323 236 H C -0.513 174.757 175.328 -0.097 0.000 1.117 236 H CA 0.730 56.744 56.048 -0.056 0.000 1.120 236 H CB -2.313 27.414 29.762 -0.059 0.000 1.561 236 H HN 0.426 nan 8.280 nan 0.000 0.409 237 S N 1.018 116.693 115.700 -0.041 0.000 2.565 237 S HA 0.338 4.808 4.470 0.000 0.000 0.276 237 S C 0.846 175.335 174.600 -0.185 0.000 1.326 237 S CA -0.469 57.629 58.200 -0.171 0.000 1.045 237 S CB 1.859 64.954 63.200 -0.176 0.000 0.918 237 S HN 0.369 nan 8.310 nan 0.000 0.505 238 E N 0.510 120.498 120.200 -0.353 0.000 2.392 238 E HA 0.534 4.884 4.350 0.000 0.000 0.269 238 E C -1.501 174.791 176.600 -0.512 0.000 0.924 238 E CA -0.655 55.600 56.400 -0.243 0.000 0.784 238 E CB 1.405 31.045 29.700 -0.100 0.000 1.292 238 E HN 0.417 nan 8.360 nan 0.000 0.447 239 F N 1.304 121.292 119.950 0.063 0.000 2.482 239 F HA 0.414 4.941 4.527 0.000 0.000 0.331 239 F C -0.596 175.271 175.800 0.112 0.000 1.115 239 F CA -0.994 57.058 58.000 0.086 0.000 0.955 239 F CB 1.166 40.231 39.000 0.107 0.000 1.136 239 F HN 0.166 nan 8.300 nan 0.000 0.452 240 L N 4.410 125.755 121.223 0.203 0.000 2.333 240 L HA 0.809 5.149 4.340 0.000 0.000 0.280 240 L C -1.273 175.700 176.870 0.172 0.000 1.004 240 L CA -0.796 54.123 54.840 0.131 0.000 0.820 240 L CB 1.577 43.696 42.059 0.099 0.000 1.247 240 L HN 0.368 nan 8.230 nan 0.000 0.416 241 V N 5.989 125.978 119.914 0.126 0.000 2.448 241 V HA 0.534 4.654 4.120 0.000 0.000 0.295 241 V C -0.559 175.642 176.094 0.177 0.000 1.025 241 V CA -0.610 61.795 62.300 0.175 0.000 0.859 241 V CB 1.546 33.513 31.823 0.239 0.000 0.988 241 V HN 0.712 nan 8.190 nan 0.000 0.431 242 L N 5.537 126.904 121.223 0.241 0.000 2.346 242 L HA 0.776 5.116 4.340 0.000 0.000 0.276 242 L C -1.169 175.909 176.870 0.346 0.000 1.006 242 L CA -0.257 54.745 54.840 0.271 0.000 0.817 242 L CB 1.576 43.748 42.059 0.189 0.000 1.272 242 L HN 0.595 nan 8.230 nan 0.000 0.421 243 F N 3.943 124.041 119.950 0.246 0.000 2.551 243 F HA 0.830 5.357 4.527 0.000 0.000 0.316 243 F C -0.640 175.284 175.800 0.206 0.000 1.089 243 F CA 0.227 58.332 58.000 0.175 0.000 0.915 243 F CB 2.086 41.152 39.000 0.111 0.000 1.186 243 F HN 0.752 nan 8.300 nan 0.000 0.456 244 T N 1.676 115.802 114.554 -0.713 0.000 2.843 244 T HA 0.920 5.270 4.350 0.000 0.000 0.302 244 T C -0.739 173.633 174.700 -0.548 0.000 1.232 244 T CA -0.442 61.464 62.100 -0.324 0.000 1.009 244 T CB 1.409 70.319 68.868 0.069 0.000 1.254 244 T HN 1.468 nan 8.240 nan 0.000 0.504 245 G N 0.060 108.785 108.800 -0.124 0.000 2.387 245 G HA2 0.419 4.379 3.960 0.000 0.000 0.294 245 G HA3 0.419 4.379 3.960 0.000 0.000 0.294 245 G C -1.958 173.024 174.900 0.136 0.000 1.509 245 G CA -0.826 44.272 45.100 -0.003 0.000 0.806 245 G HN 1.077 nan 8.290 nan 0.000 0.546 246 H N 1.146 120.268 119.070 0.086 0.000 2.640 246 H HA 0.315 4.871 4.556 0.000 0.000 0.297 246 H C -0.724 174.693 175.328 0.148 0.000 1.073 246 H CA -0.256 55.863 56.048 0.119 0.000 1.305 246 H CB 0.596 30.409 29.762 0.085 0.000 1.404 246 H HN 0.432 nan 8.280 nan 0.000 0.459 247 H N 4.615 123.620 119.070 -0.108 0.000 2.690 247 H HA 0.012 4.569 4.556 0.000 0.000 0.314 247 H C 0.874 176.179 175.328 -0.040 0.000 1.069 247 H CA 0.251 56.327 56.048 0.046 0.000 1.436 247 H CB 0.804 30.722 29.762 0.260 0.000 1.462 247 H HN 0.817 nan 8.280 nan 0.000 0.511 248 E N 3.202 123.482 120.200 0.133 0.000 2.110 248 E HA -0.152 4.198 4.350 0.000 0.000 0.193 248 E C 1.947 178.590 176.600 0.072 0.000 0.988 248 E CA 0.997 57.478 56.400 0.134 0.000 0.804 248 E CB 0.281 30.025 29.700 0.073 0.000 0.745 248 E HN 0.758 nan 8.360 nan 0.000 0.458 249 A N 0.954 123.808 122.820 0.058 0.000 1.849 249 A HA -0.206 4.114 4.320 0.000 0.000 0.217 249 A C 1.801 179.143 177.584 -0.402 0.000 1.202 249 A CA 1.631 53.453 52.037 -0.358 0.000 0.629 249 A CB -1.022 17.413 19.000 -0.941 0.000 0.834 249 A HN 0.283 nan 8.150 nan 0.000 0.447 250 F N -0.525 119.412 119.950 -0.022 0.000 2.780 250 F HA 0.426 4.953 4.527 0.000 0.000 0.299 250 F C 1.483 177.275 175.800 -0.013 0.000 1.146 250 F CA 0.384 58.357 58.000 -0.045 0.000 1.428 250 F CB -0.411 38.529 39.000 -0.100 0.000 1.115 250 F HN 0.351 nan 8.300 nan 0.000 0.583 251 A N 0.977 123.860 122.820 0.105 0.000 2.312 251 A HA -0.200 4.120 4.320 0.000 0.000 0.286 251 A C 0.107 177.718 177.584 0.045 0.000 1.425 251 A CA 0.994 53.102 52.037 0.119 0.000 0.748 251 A CB -1.975 17.125 19.000 0.167 0.000 1.126 251 A HN 0.631 nan 8.150 nan 0.000 0.368 252 Q N -0.950 118.725 119.800 -0.207 0.000 2.782 252 Q HA 0.428 4.768 4.340 0.000 0.000 0.308 252 Q C -0.833 175.006 176.000 -0.269 0.000 0.883 252 Q CA -1.205 54.510 55.803 -0.145 0.000 0.755 252 Q CB 0.793 29.545 28.738 0.022 0.000 1.454 252 Q HN 0.523 nan 8.270 nan 0.000 0.452 253 N N 0.309 118.955 118.700 -0.089 0.000 2.508 253 N HA 0.615 5.355 4.740 0.000 0.000 0.285 253 N C -1.078 174.312 175.510 -0.199 0.000 1.144 253 N CA -0.235 52.776 53.050 -0.064 0.000 0.978 253 N CB 1.718 40.238 38.487 0.056 0.000 1.180 253 N HN 0.404 nan 8.380 nan 0.000 0.484 254 V N -1.259 118.523 119.914 -0.221 0.000 3.049 254 V HA 0.683 4.803 4.120 0.000 0.000 0.309 254 V C -1.287 174.611 176.094 -0.326 0.000 1.148 254 V CA -0.818 61.298 62.300 -0.306 0.000 0.990 254 V CB 1.871 33.751 31.823 0.095 0.000 1.039 254 V HN 0.786 nan 8.190 nan 0.000 0.430 255 H N 1.634 120.836 119.070 0.219 0.000 2.806 255 H HA 0.958 5.514 4.556 0.000 0.000 0.367 255 H C -0.250 175.261 175.328 0.305 0.000 1.136 255 H CA -0.066 56.134 56.048 0.252 0.000 1.178 255 H CB 2.129 31.978 29.762 0.146 0.000 1.718 255 H HN 1.252 nan 8.280 nan 0.000 0.540 256 A N 2.354 125.497 122.820 0.539 0.000 2.515 256 A HA 0.773 5.093 4.320 0.000 0.000 0.298 256 A C -0.874 177.042 177.584 0.554 0.000 1.059 256 A CA -1.073 51.263 52.037 0.499 0.000 0.698 256 A CB 1.641 20.916 19.000 0.458 0.000 1.289 256 A HN 0.821 nan 8.150 nan 0.000 0.404 257 R N 0.681 121.376 120.500 0.326 0.000 2.888 257 R HA 0.885 5.225 4.340 0.000 0.000 0.264 257 R C -1.016 175.051 176.300 -0.389 0.000 1.045 257 R CA -0.862 55.269 56.100 0.052 0.000 0.962 257 R CB 1.644 31.964 30.300 0.034 0.000 1.210 257 R HN 0.874 nan 8.270 nan 0.000 0.479 258 H N -0.784 117.861 119.070 -0.708 0.000 3.042 258 H HA 0.658 5.214 4.556 0.000 0.000 0.346 258 H C -1.984 173.009 175.328 -0.558 0.000 1.294 258 H CA -0.260 55.267 56.048 -0.869 0.000 1.141 258 H CB 2.345 31.076 29.762 -1.718 0.000 1.872 258 H HN 0.945 nan 8.280 nan 0.000 0.541 259 A N 2.450 124.818 122.820 -0.752 0.000 2.454 259 A HA 0.685 5.005 4.320 0.000 0.000 0.302 259 A C -1.966 175.370 177.584 -0.414 0.000 1.079 259 A CA -0.509 51.293 52.037 -0.393 0.000 0.731 259 A CB 1.135 20.000 19.000 -0.224 0.000 1.299 259 A HN 0.546 nan 8.150 nan 0.000 0.413 260 Y N 0.413 120.768 120.300 0.092 0.000 2.477 260 Y HA 0.538 5.088 4.550 0.000 0.000 0.347 260 Y C 0.798 176.799 175.900 0.168 0.000 0.981 260 Y CA -0.357 57.829 58.100 0.143 0.000 1.033 260 Y CB 2.549 41.119 38.460 0.183 0.000 1.245 260 Y HN 0.841 nan 8.280 nan 0.000 0.455 261 S N -0.672 115.205 115.700 0.295 0.000 2.713 261 S HA 0.247 4.717 4.470 0.000 0.000 0.283 261 S C 0.895 175.663 174.600 0.281 0.000 1.161 261 S CA -0.738 57.605 58.200 0.239 0.000 0.999 261 S CB 1.118 64.404 63.200 0.144 0.000 1.039 261 S HN 0.909 nan 8.310 nan 0.000 0.548 262 C N 1.478 120.937 119.300 0.265 0.000 2.363 262 C HA -0.186 4.274 4.460 0.000 0.000 0.274 262 C C 2.180 177.294 174.990 0.207 0.000 1.183 262 C CA 1.986 61.161 59.018 0.262 0.000 1.771 262 C CB -1.736 26.132 27.740 0.212 0.000 2.059 262 C HN 1.085 nan 8.230 nan 0.000 0.455 263 D N 0.344 120.843 120.400 0.164 0.000 2.371 263 D HA -0.067 4.573 4.640 0.000 0.000 0.234 263 D C 1.032 177.406 176.300 0.124 0.000 1.049 263 D CA 0.572 54.655 54.000 0.138 0.000 0.907 263 D CB -0.835 40.028 40.800 0.106 0.000 0.891 263 D HN 0.635 nan 8.370 nan 0.000 0.531 264 E N -0.133 120.148 120.200 0.134 0.000 2.501 264 E HA 0.234 4.584 4.350 0.000 0.000 0.200 264 E C 0.100 176.701 176.600 0.002 0.000 1.016 264 E CA -0.252 56.219 56.400 0.118 0.000 0.921 264 E CB 0.735 30.575 29.700 0.233 0.000 1.034 264 E HN 0.392 nan 8.360 nan 0.000 0.468 265 I N 2.387 122.937 120.570 -0.033 0.000 2.312 265 I HA 0.253 4.423 4.170 0.000 0.000 0.290 265 I C -0.069 175.950 176.117 -0.164 0.000 1.008 265 I CA -0.534 60.632 61.300 -0.223 0.000 1.226 265 I CB 1.120 38.926 38.000 -0.324 0.000 1.371 265 I HN -0.064 nan 8.210 nan 0.000 0.468 266 I N 5.932 126.351 120.570 -0.252 0.000 2.291 266 I HA 0.134 4.304 4.170 0.000 0.000 0.290 266 I C -0.692 175.291 176.117 -0.223 0.000 1.050 266 I CA -0.511 60.704 61.300 -0.142 0.000 1.245 266 I CB 0.411 38.307 38.000 -0.173 0.000 1.405 266 I HN 0.498 nan 8.210 nan 0.000 0.478 267 W N 5.916 127.129 121.300 -0.145 0.000 2.469 267 W HA 0.367 5.027 4.660 0.000 0.000 0.321 267 W C 1.411 177.834 176.519 -0.159 0.000 1.415 267 W CA 0.883 58.145 57.345 -0.139 0.000 1.308 267 W CB 0.179 29.586 29.460 -0.088 0.000 1.368 267 W HN 0.820 nan 8.180 nan 0.000 0.546 268 G N 1.843 110.599 108.800 -0.074 0.000 2.213 268 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 268 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 268 G C 0.591 175.216 174.900 -0.458 0.000 0.991 268 G CA -0.427 44.575 45.100 -0.164 0.000 0.629 268 G HN 0.957 nan 8.290 nan 0.000 0.517 269 G N -0.222 108.304 108.800 -0.458 0.000 2.606 269 G HA2 0.540 4.500 3.960 0.000 0.000 0.252 269 G HA3 0.540 4.500 3.960 0.000 0.000 0.252 269 G C -0.456 173.962 174.900 -0.804 0.000 1.206 269 G CA -0.148 44.638 45.100 -0.522 0.000 0.861 269 G HN 0.551 nan 8.290 nan 0.000 0.561 270 H N 0.168 119.083 119.070 -0.258 0.000 2.667 270 H HA 0.214 4.770 4.556 0.000 0.000 0.353 270 H C -0.644 174.516 175.328 -0.280 0.000 1.072 270 H CA -0.618 55.291 56.048 -0.231 0.000 1.214 270 H CB 1.392 31.109 29.762 -0.075 0.000 1.600 270 H HN 0.348 nan 8.280 nan 0.000 0.527 271 F N 1.288 121.232 119.950 -0.010 0.000 2.602 271 F HA -0.045 4.482 4.527 0.000 0.000 0.367 271 F C 1.186 176.981 175.800 -0.009 0.000 1.126 271 F CA -0.068 57.892 58.000 -0.067 0.000 1.321 271 F CB 0.379 39.285 39.000 -0.157 0.000 1.094 271 F HN 0.166 nan 8.300 nan 0.000 0.594 272 V N 2.484 122.490 119.914 0.154 0.000 2.775 272 V HA -0.036 4.084 4.120 0.000 0.000 0.299 272 V C 0.108 176.254 176.094 0.087 0.000 1.062 272 V CA -0.474 61.885 62.300 0.099 0.000 1.063 272 V CB 1.189 33.055 31.823 0.072 0.000 0.994 272 V HN 0.613 nan 8.190 nan 0.000 0.483 273 D N 2.712 123.163 120.400 0.084 0.000 2.455 273 D HA 0.012 4.652 4.640 0.000 0.000 0.241 273 D C 0.429 176.756 176.300 0.046 0.000 1.138 273 D CA 0.479 54.534 54.000 0.092 0.000 0.877 273 D CB 1.539 42.411 40.800 0.120 0.000 1.187 273 D HN 0.279 nan 8.370 nan 0.000 0.451 274 V N 4.513 124.414 119.914 -0.023 0.000 3.661 274 V HA 0.297 4.417 4.120 0.000 0.000 0.271 274 V C -0.018 175.941 176.094 -0.225 0.000 1.315 274 V CA -0.052 62.162 62.300 -0.143 0.000 1.072 274 V CB -0.426 31.276 31.823 -0.202 0.000 0.830 274 V HN 0.379 nan 8.190 nan 0.000 0.443 275 F N 1.114 121.088 119.950 0.040 0.000 2.394 275 F HA 0.591 5.118 4.527 0.000 0.000 0.340 275 F C 0.665 176.479 175.800 0.023 0.000 1.105 275 F CA -0.029 57.987 58.000 0.027 0.000 1.124 275 F CB 1.665 40.679 39.000 0.024 0.000 1.145 275 F HN -0.091 nan 8.300 nan 0.000 0.505 276 T N 0.758 115.433 114.554 0.202 0.000 2.916 276 T HA 0.534 4.884 4.350 0.000 0.000 0.292 276 T C -0.720 174.037 174.700 0.095 0.000 1.064 276 T CA -0.866 61.303 62.100 0.115 0.000 1.011 276 T CB 1.836 70.745 68.868 0.069 0.000 1.152 276 T HN 0.444 nan 8.240 nan 0.000 0.510 277 T N 2.084 116.675 114.554 0.063 0.000 2.829 277 T HA 0.770 5.120 4.350 0.000 0.000 0.280 277 T C -0.633 174.086 174.700 0.032 0.000 0.999 277 T CA -0.663 61.463 62.100 0.043 0.000 0.983 277 T CB 0.768 69.655 68.868 0.032 0.000 0.968 277 T HN 0.321 nan 8.240 nan 0.000 0.446 278 L N 2.951 124.189 121.223 0.026 0.000 2.341 278 L HA 0.485 4.825 4.340 0.000 0.000 0.254 278 L C -1.301 175.577 176.870 0.014 0.000 1.040 278 L CA -2.502 52.350 54.840 0.020 0.000 0.837 278 L CB 2.413 44.484 42.059 0.020 0.000 1.425 278 L HN 0.371 nan 8.230 nan 0.000 0.414 279 P HA -0.097 nan 4.420 nan 0.000 0.216 279 P C -0.244 177.060 177.300 0.006 0.000 1.153 279 P CA 1.145 64.250 63.100 0.008 0.000 0.844 279 P CB 0.255 31.959 31.700 0.007 0.000 0.787 280 D N -0.922 119.482 120.400 0.006 0.000 2.303 280 D HA 0.351 4.991 4.640 0.000 0.000 0.236 280 D C 0.981 177.285 176.300 0.006 0.000 1.068 280 D CA -0.015 53.988 54.000 0.005 0.000 0.830 280 D CB 0.831 41.633 40.800 0.003 0.000 1.109 280 D HN 0.246 nan 8.370 nan 0.000 0.496 281 G N 3.966 112.768 108.800 0.005 0.000 2.176 281 G HA2 -0.362 3.598 3.960 0.000 0.000 0.253 281 G HA3 -0.362 3.598 3.960 0.000 0.000 0.253 281 G C 1.018 175.923 174.900 0.008 0.000 0.979 281 G CA 0.717 45.820 45.100 0.005 0.000 0.641 281 G HN 0.799 nan 8.290 nan 0.000 0.530 282 R N -1.079 119.427 120.500 0.010 0.000 3.950 282 R HA -0.211 4.129 4.340 0.000 0.000 0.351 282 R C 1.382 177.695 176.300 0.022 0.000 0.245 282 R CA 4.248 60.355 56.100 0.012 0.000 1.155 282 R CB -1.604 28.699 30.300 0.005 0.000 0.980 282 R HN 1.899 nan 8.270 nan 0.000 0.569 283 R N 0.821 121.333 120.500 0.021 0.000 2.489 283 R HA 0.604 4.944 4.340 0.000 0.000 0.287 283 R C 0.233 176.570 176.300 0.063 0.000 1.053 283 R CA 0.933 57.058 56.100 0.040 0.000 1.036 283 R CB -0.252 30.058 30.300 0.016 0.000 0.966 283 R HN 0.826 nan 8.270 nan 0.000 0.432 284 A N 1.418 124.298 122.820 0.099 0.000 2.530 284 A HA 0.866 5.186 4.320 0.000 0.000 0.288 284 A C -1.100 176.569 177.584 0.141 0.000 1.172 284 A CA -0.680 51.412 52.037 0.091 0.000 0.733 284 A CB 1.766 20.796 19.000 0.050 0.000 1.320 284 A HN 1.191 nan 8.150 nan 0.000 0.419 285 L N 0.771 122.028 121.223 0.057 0.000 2.404 285 L HA 0.531 4.871 4.340 0.000 0.000 0.272 285 L C -1.712 175.111 176.870 -0.078 0.000 0.980 285 L CA -0.456 54.355 54.840 -0.048 0.000 0.836 285 L CB 1.683 43.677 42.059 -0.109 0.000 1.238 285 L HN 0.725 nan 8.230 nan 0.000 0.408 286 D N 4.972 125.323 120.400 -0.082 0.000 2.443 286 D HA 0.229 4.869 4.640 0.000 0.000 0.221 286 D C 0.934 177.202 176.300 -0.055 0.000 1.097 286 D CA -0.230 53.739 54.000 -0.051 0.000 0.865 286 D CB 1.168 41.958 40.800 -0.015 0.000 1.034 286 D HN 0.579 nan 8.370 nan 0.000 0.511 287 L N 2.717 123.896 121.223 -0.072 0.000 2.549 287 L HA 0.047 4.387 4.340 0.000 0.000 0.229 287 L C 2.241 179.115 176.870 0.007 0.000 1.158 287 L CA 0.640 55.439 54.840 -0.068 0.000 0.842 287 L CB -0.115 41.840 42.059 -0.174 0.000 0.952 287 L HN 0.472 nan 8.230 nan 0.000 0.452 288 G N 0.313 109.122 108.800 0.016 0.000 2.432 288 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 288 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 288 G C 1.612 176.559 174.900 0.079 0.000 1.135 288 G CA 0.346 45.476 45.100 0.049 0.000 0.767 288 G HN 0.348 nan 8.290 nan 0.000 0.550 289 K N -0.512 119.926 120.400 0.064 0.000 2.404 289 K HA 0.206 4.526 4.320 0.000 0.000 0.194 289 K C 1.566 178.208 176.600 0.070 0.000 1.023 289 K CA -0.581 55.747 56.287 0.069 0.000 1.094 289 K CB 0.012 32.537 32.500 0.041 0.000 0.841 289 K HN 0.262 nan 8.250 nan 0.000 0.523 290 F N 1.716 121.585 119.950 -0.134 0.000 2.154 290 F HA -0.223 4.304 4.527 0.000 0.000 0.301 290 F C 1.357 176.999 175.800 -0.264 0.000 1.087 290 F CA 1.824 59.660 58.000 -0.273 0.000 1.274 290 F CB -0.008 38.729 39.000 -0.438 0.000 1.009 290 F HN 0.182 nan 8.300 nan 0.000 0.485 291 H N -1.076 118.063 119.070 0.116 0.000 2.524 291 H HA 0.205 4.761 4.556 0.000 0.000 0.280 291 H C -0.073 175.311 175.328 0.093 0.000 1.018 291 H CA -0.201 55.898 56.048 0.084 0.000 1.165 291 H CB -0.243 29.605 29.762 0.144 0.000 1.411 291 H HN 0.225 nan 8.280 nan 0.000 0.569 292 E N 1.460 121.748 120.200 0.147 0.000 2.229 292 E HA 0.327 4.677 4.350 0.000 0.000 0.283 292 E C -0.491 176.169 176.600 0.100 0.000 1.030 292 E CA -0.266 56.205 56.400 0.119 0.000 0.836 292 E CB 1.540 31.294 29.700 0.090 0.000 1.068 292 E HN 0.299 nan 8.360 nan 0.000 0.401 293 I N 2.078 122.675 120.570 0.045 0.000 2.498 293 I HA 0.370 4.540 4.170 0.000 0.000 0.290 293 I C -0.345 175.768 176.117 -0.007 0.000 1.032 293 I CA -0.888 60.383 61.300 -0.049 0.000 1.073 293 I CB 1.977 39.869 38.000 -0.180 0.000 1.251 293 I HN 0.469 nan 8.210 nan 0.000 0.426 294 A N 6.145 128.975 122.820 0.018 0.000 2.328 294 A HA 0.658 4.978 4.320 0.000 0.000 0.284 294 A C -0.504 177.131 177.584 0.085 0.000 1.160 294 A CA -0.227 51.862 52.037 0.087 0.000 0.818 294 A CB 0.656 19.739 19.000 0.138 0.000 1.087 294 A HN 0.771 nan 8.150 nan 0.000 0.504 295 Q N 0.437 120.279 119.800 0.070 0.000 2.433 295 Q HA 0.320 4.660 4.340 0.000 0.000 0.279 295 Q C -1.022 174.999 176.000 0.034 0.000 1.105 295 Q CA -0.840 54.955 55.803 -0.012 0.000 0.815 295 Q CB 2.220 30.828 28.738 -0.215 0.000 1.403 295 Q HN 0.873 nan 8.270 nan 0.000 0.435 296 H N 2.044 121.044 119.070 -0.117 0.000 2.552 296 H HA 0.230 4.786 4.556 0.000 0.000 0.311 296 H C -1.153 173.987 175.328 -0.314 0.000 1.071 296 H CA -0.154 55.820 56.048 -0.125 0.000 1.307 296 H CB 0.578 30.270 29.762 -0.117 0.000 1.416 296 H HN 0.605 nan 8.280 nan 0.000 0.464 297 H N 4.942 123.699 119.070 -0.521 0.000 2.489 297 H HA 0.144 4.700 4.556 0.000 0.000 0.322 297 H C -0.145 174.903 175.328 -0.467 0.000 1.091 297 H CA -0.520 55.326 56.048 -0.336 0.000 1.291 297 H CB 1.061 30.701 29.762 -0.203 0.000 1.436 297 H HN 0.722 nan 8.280 nan 0.000 0.480 298 H N 1.126 120.268 119.070 0.120 0.000 2.505 298 H HA 0.108 4.664 4.556 0.000 0.000 0.351 298 H C 0.003 175.485 175.328 0.255 0.000 1.151 298 H CA -0.534 55.666 56.048 0.254 0.000 1.339 298 H CB 0.693 30.631 29.762 0.293 0.000 1.483 298 H HN 0.580 nan 8.280 nan 0.000 0.558 299 H N 0.774 120.005 119.070 0.267 0.000 2.707 299 H HA 0.140 4.696 4.556 0.000 0.000 0.359 299 H C -0.005 175.436 175.328 0.189 0.000 1.113 299 H CA 0.151 56.300 56.048 0.168 0.000 1.422 299 H CB 0.233 30.015 29.762 0.033 0.000 1.443 299 H HN 0.593 nan 8.280 nan 0.000 0.591 300 H N 0.426 119.524 119.070 0.048 0.000 2.760 300 H HA 0.475 5.031 4.556 0.000 0.000 0.301 300 H C 0.295 175.530 175.328 -0.156 0.000 1.498 300 H CA -0.352 55.725 56.048 0.049 0.000 1.525 300 H CB 0.880 30.672 29.762 0.051 0.000 1.771 300 H HN 0.640 nan 8.280 nan 0.000 0.827 301 H N 0.000 119.178 119.070 0.181 0.000 2.539 301 H HA 0.000 4.556 4.556 0.000 0.000 0.296 301 H CA 0.000 56.111 56.048 0.104 0.000 1.023 301 H CB 0.000 29.797 29.762 0.058 0.000 1.292 301 H HN 0.000 nan 8.280 nan 0.000 0.496