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 1xl4_1_A 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 HEIAQHHHH 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 0.000 176.646 176.600 0.077 0.000 0.988 11 K CA 0.000 56.310 56.287 0.038 0.000 0.838 11 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 12 P HA 0.051 nan 4.420 nan 0.000 0.256 12 P C -0.215 177.173 177.300 0.145 0.000 1.173 12 P CA -0.033 63.117 63.100 0.082 0.000 0.768 12 P CB 0.312 32.041 31.700 0.049 0.000 0.758 13 R N 4.060 124.620 120.500 0.100 0.000 2.216 13 R HA 0.233 4.574 4.340 0.000 0.000 0.332 13 R C 0.808 177.136 176.300 0.046 0.000 1.056 13 R CA -0.738 55.440 56.100 0.130 0.000 0.901 13 R CB 0.570 30.910 30.300 0.067 0.000 1.039 13 R HN 0.243 nan 8.270 nan 0.000 0.456 14 I N 2.692 123.269 120.570 0.012 0.000 2.185 14 I HA -0.226 3.944 4.170 0.000 0.000 0.246 14 I C 1.053 177.144 176.117 -0.043 0.000 1.088 14 I CA 1.429 62.689 61.300 -0.066 0.000 1.347 14 I CB -0.811 37.110 38.000 -0.132 0.000 1.041 14 I HN 0.626 nan 8.210 nan 0.000 0.415 15 L N 0.988 122.188 121.223 -0.038 0.000 2.346 15 L HA 0.347 4.687 4.340 0.000 0.000 0.276 15 L C 0.225 177.049 176.870 -0.076 0.000 1.006 15 L CA -0.573 54.232 54.840 -0.058 0.000 0.817 15 L CB 1.585 43.600 42.059 -0.072 0.000 1.272 15 L HN 0.069 nan 8.230 nan 0.000 0.421 16 N N 0.378 119.020 118.700 -0.098 0.000 2.347 16 N HA 0.129 4.869 4.740 0.000 0.000 0.253 16 N C 0.804 176.177 175.510 -0.228 0.000 1.274 16 N CA -0.224 52.751 53.050 -0.125 0.000 0.941 16 N CB 1.120 39.544 38.487 -0.106 0.000 1.200 16 N HN 0.518 nan 8.380 nan 0.000 0.514 17 S N 0.123 115.654 115.700 -0.282 0.000 2.399 17 S HA -0.153 4.317 4.470 0.000 0.000 0.231 17 S C 0.848 174.978 174.600 -0.783 0.000 1.022 17 S CA 1.157 59.025 58.200 -0.554 0.000 0.983 17 S CB -0.259 62.694 63.200 -0.411 0.000 0.803 17 S HN 0.693 nan 8.310 nan 0.000 0.480 18 D N 0.320 120.472 120.400 -0.413 0.000 2.352 18 D HA 0.209 4.849 4.640 0.000 0.000 0.236 18 D C 1.185 177.340 176.300 -0.242 0.000 1.148 18 D CA 0.589 54.407 54.000 -0.302 0.000 0.844 18 D CB -0.763 39.953 40.800 -0.140 0.000 0.933 18 D HN 0.345 nan 8.370 nan 0.000 0.507 19 G N 0.292 108.918 108.800 -0.290 0.000 2.220 19 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 19 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 19 G C 0.538 175.384 174.900 -0.089 0.000 0.977 19 G CA 0.756 45.753 45.100 -0.171 0.000 0.634 19 G HN 0.840 nan 8.290 nan 0.000 0.539 20 S N -0.521 115.126 115.700 -0.088 0.000 2.614 20 S HA 0.662 5.132 4.470 0.000 0.000 0.265 20 S C 0.478 175.049 174.600 -0.047 0.000 1.303 20 S CA 0.559 58.728 58.200 -0.052 0.000 1.000 20 S CB 1.834 65.003 63.200 -0.051 0.000 0.935 20 S HN 1.180 nan 8.310 nan 0.000 0.551 21 S N 0.114 115.796 115.700 -0.029 0.000 2.565 21 S HA 0.277 4.747 4.470 0.000 0.000 0.274 21 S C 0.391 174.973 174.600 -0.029 0.000 1.309 21 S CA -0.670 57.516 58.200 -0.024 0.000 1.043 21 S CB 0.036 63.229 63.200 -0.011 0.000 0.939 21 S HN 0.788 nan 8.310 nan 0.000 0.504 22 N N 3.588 122.271 118.700 -0.029 0.000 2.273 22 N HA 0.316 5.056 4.740 0.000 0.000 0.231 22 N C -0.695 174.801 175.510 -0.023 0.000 1.134 22 N CA -0.088 52.946 53.050 -0.026 0.000 0.856 22 N CB -0.059 38.413 38.487 -0.026 0.000 1.068 22 N HN 0.565 nan 8.380 nan 0.000 0.510 23 I N -0.081 120.476 120.570 -0.022 0.000 2.577 23 I HA 0.258 4.428 4.170 0.000 0.000 0.305 23 I C 0.224 176.331 176.117 -0.016 0.000 0.986 23 I CA -0.789 60.499 61.300 -0.020 0.000 1.189 23 I CB 1.792 39.780 38.000 -0.019 0.000 1.355 23 I HN -0.040 nan 8.210 nan 0.000 0.476 24 T N 4.359 118.904 114.554 -0.014 0.000 2.889 24 T HA 0.377 4.727 4.350 0.000 0.000 0.291 24 T C -0.103 174.590 174.700 -0.012 0.000 0.995 24 T CA -0.538 61.555 62.100 -0.012 0.000 1.092 24 T CB 0.638 69.500 68.868 -0.010 0.000 0.954 24 T HN 0.343 nan 8.240 nan 0.000 0.506 25 R N 2.166 122.659 120.500 -0.012 0.000 2.265 25 R HA 0.415 4.755 4.340 0.000 0.000 0.319 25 R C 0.557 176.850 176.300 -0.011 0.000 1.006 25 R CA -0.318 55.774 56.100 -0.012 0.000 0.880 25 R CB 0.453 30.744 30.300 -0.014 0.000 1.077 25 R HN 0.570 nan 8.270 nan 0.000 0.454 26 L N 1.354 122.570 121.223 -0.011 0.000 2.693 26 L HA 0.286 4.626 4.340 0.000 0.000 0.235 26 L C 1.267 178.130 176.870 -0.012 0.000 1.127 26 L CA 0.093 54.927 54.840 -0.010 0.000 0.914 26 L CB 0.734 42.788 42.059 -0.009 0.000 1.193 26 L HN 0.817 nan 8.230 nan 0.000 0.502 27 G N 0.418 109.209 108.800 -0.014 0.000 3.518 27 G HA2 0.216 4.176 3.960 0.000 0.000 0.273 27 G HA3 0.216 4.176 3.960 0.000 0.000 0.273 27 G C 0.613 175.501 174.900 -0.019 0.000 1.199 27 G CA -0.440 44.649 45.100 -0.018 0.000 0.899 27 G HN 0.123 nan 8.290 nan 0.000 0.533 28 L N 1.375 122.589 121.223 -0.015 0.000 2.878 28 L HA -0.047 4.293 4.340 0.000 0.000 0.285 28 L C 0.032 176.892 176.870 -0.017 0.000 1.090 28 L CA 0.936 55.768 54.840 -0.014 0.000 1.030 28 L CB -0.142 41.912 42.059 -0.009 0.000 1.431 28 L HN 0.308 nan 8.230 nan 0.000 0.456 29 E N 2.993 123.180 120.200 -0.021 0.000 2.373 29 E HA 0.112 4.462 4.350 0.000 0.000 0.251 29 E C -0.067 176.519 176.600 -0.023 0.000 0.923 29 E CA -0.628 55.755 56.400 -0.028 0.000 0.798 29 E CB 2.027 31.701 29.700 -0.043 0.000 1.303 29 E HN 0.296 nan 8.360 nan 0.000 0.412 30 K N 2.622 123.014 120.400 -0.012 0.000 1.992 30 K HA -0.068 4.252 4.320 0.000 0.000 0.227 30 K C 0.476 177.078 176.600 0.004 0.000 1.016 30 K CA 1.695 57.984 56.287 0.003 0.000 1.059 30 K CB 0.186 32.695 32.500 0.015 0.000 0.752 30 K HN 0.304 nan 8.250 nan 0.000 0.449 31 R N -1.971 118.529 120.500 0.001 0.000 2.603 31 R HA 0.585 4.925 4.340 0.000 0.000 0.231 31 R C 0.355 176.621 176.300 -0.056 0.000 1.263 31 R CA -0.278 55.822 56.100 0.000 0.000 1.102 31 R CB 1.064 31.371 30.300 0.010 0.000 1.527 31 R HN 0.595 nan 8.270 nan 0.000 0.554 32 G N -0.883 107.885 108.800 -0.053 0.000 2.726 32 G HA2 0.274 4.234 3.960 0.000 0.000 0.198 32 G HA3 0.274 4.234 3.960 0.000 0.000 0.198 32 G C -1.710 173.182 174.900 -0.014 0.000 1.195 32 G CA -0.666 44.319 45.100 -0.192 0.000 0.951 32 G HN 0.296 nan 8.290 nan 0.000 0.532 33 W N 0.417 121.714 121.300 -0.005 0.000 2.433 33 W HA 0.616 5.276 4.660 0.000 0.000 0.315 33 W C 0.548 177.041 176.519 -0.042 0.000 1.087 33 W CA -0.900 56.426 57.345 -0.030 0.000 1.205 33 W CB 0.931 30.373 29.460 -0.031 0.000 1.288 33 W HN 0.723 nan 8.180 nan 0.000 0.504 34 L N 2.406 123.704 121.223 0.125 0.000 4.429 34 L HA -0.301 4.039 4.340 0.000 0.000 0.422 34 L C -0.174 176.697 176.870 0.002 0.000 1.149 34 L CA 1.362 56.159 54.840 -0.073 0.000 0.972 34 L CB -1.127 40.876 42.059 -0.094 0.000 2.059 34 L HN 0.495 nan 8.230 nan 0.000 0.870 35 D N -0.930 119.522 120.400 0.087 0.000 2.740 35 D HA 0.148 4.788 4.640 0.000 0.000 0.301 35 D C 0.844 177.207 176.300 0.106 0.000 1.408 35 D CA 0.094 54.183 54.000 0.148 0.000 0.808 35 D CB 0.387 41.299 40.800 0.186 0.000 1.128 35 D HN 0.442 nan 8.370 nan 0.000 0.465 36 D N 0.403 120.821 120.400 0.030 0.000 1.821 36 D HA -0.065 4.575 4.640 0.000 0.000 0.307 36 D C 0.756 177.016 176.300 -0.067 0.000 1.054 36 D CA 0.684 54.611 54.000 -0.122 0.000 0.832 36 D CB 0.439 41.121 40.800 -0.198 0.000 1.150 36 D HN 0.166 nan 8.370 nan 0.000 0.407 37 H N -0.575 118.560 119.070 0.108 0.000 2.542 37 H HA 0.017 4.573 4.556 0.000 0.000 0.283 37 H C 1.018 176.400 175.328 0.089 0.000 1.059 37 H CA -0.269 55.837 56.048 0.096 0.000 1.162 37 H CB -0.242 29.567 29.762 0.078 0.000 1.539 37 H HN 0.336 nan 8.280 nan 0.000 0.543 38 Y N 1.918 122.208 120.300 -0.017 0.000 2.283 38 Y HA -0.293 4.257 4.550 0.000 0.000 0.285 38 Y C 1.796 177.599 175.900 -0.162 0.000 1.176 38 Y CA 1.727 59.751 58.100 -0.125 0.000 1.229 38 Y CB -0.137 38.168 38.460 -0.259 0.000 0.975 38 Y HN 0.248 nan 8.280 nan 0.000 0.537 39 H N -1.167 117.852 119.070 -0.085 0.000 2.497 39 H HA -0.004 4.552 4.556 0.000 0.000 0.282 39 H C 1.401 176.663 175.328 -0.110 0.000 1.003 39 H CA 1.157 57.087 56.048 -0.196 0.000 1.307 39 H CB -0.031 29.681 29.762 -0.084 0.000 1.437 39 H HN 0.420 nan 8.280 nan 0.000 0.544 40 D N 0.637 121.095 120.400 0.098 0.000 2.269 40 D HA -0.046 4.594 4.640 0.000 0.000 0.208 40 D C 2.129 178.448 176.300 0.032 0.000 0.963 40 D CA 0.313 54.348 54.000 0.059 0.000 0.864 40 D CB 0.136 40.981 40.800 0.075 0.000 0.936 40 D HN 0.322 nan 8.370 nan 0.000 0.505 41 L N -0.203 121.049 121.223 0.047 0.000 2.341 41 L HA 0.067 4.407 4.340 0.000 0.000 0.214 41 L C 2.141 178.958 176.870 -0.088 0.000 1.115 41 L CA 0.314 55.224 54.840 0.118 0.000 0.820 41 L CB 0.039 42.233 42.059 0.226 0.000 0.944 41 L HN -0.025 nan 8.230 nan 0.000 0.452 42 L N -1.336 119.767 121.223 -0.200 0.000 2.307 42 L HA 0.008 4.348 4.340 0.000 0.000 0.211 42 L C 2.214 178.908 176.870 -0.294 0.000 1.099 42 L CA 0.669 55.318 54.840 -0.319 0.000 0.816 42 L CB -0.321 41.543 42.059 -0.324 0.000 0.952 42 L HN 0.173 nan 8.230 nan 0.000 0.455 43 T N -1.275 113.163 114.554 -0.193 0.000 2.953 43 T HA 0.031 4.381 4.350 0.000 0.000 0.247 43 T C 0.978 175.577 174.700 -0.169 0.000 1.029 43 T CA -0.027 61.977 62.100 -0.160 0.000 1.144 43 T CB 0.142 68.957 68.868 -0.089 0.000 0.870 43 T HN -0.020 nan 8.240 nan 0.000 0.446 44 V N 3.271 123.108 119.914 -0.128 0.000 3.549 44 V HA 0.125 4.245 4.120 0.000 0.000 0.300 44 V C 0.619 176.611 176.094 -0.169 0.000 1.154 44 V CA -0.141 62.102 62.300 -0.096 0.000 1.268 44 V CB 0.685 32.494 31.823 -0.024 0.000 1.054 44 V HN 0.691 nan 8.190 nan 0.000 0.501 45 S N 2.746 118.392 115.700 -0.089 0.000 2.617 45 S HA 0.162 4.632 4.470 0.000 0.000 0.269 45 S C 0.393 174.978 174.600 -0.026 0.000 1.292 45 S CA -0.016 58.135 58.200 -0.081 0.000 1.010 45 S CB 0.478 63.693 63.200 0.025 0.000 0.944 45 S HN 0.752 nan 8.310 nan 0.000 0.536 46 W N 1.207 122.563 121.300 0.092 0.000 2.318 46 W HA 0.002 4.662 4.660 -0.000 0.000 0.313 46 W C -1.047 175.578 176.519 0.176 0.000 1.221 46 W CA 1.502 58.942 57.345 0.158 0.000 1.266 46 W CB -1.872 27.658 29.460 0.117 0.000 1.150 46 W HN 0.611 nan 8.180 nan 0.000 0.496 47 P HA -0.197 nan 4.420 nan 0.000 0.215 47 P C 1.564 178.963 177.300 0.165 0.000 1.153 47 P CA 1.961 65.189 63.100 0.213 0.000 0.853 47 P CB -0.180 31.611 31.700 0.151 0.000 0.788 48 V N -1.265 118.734 119.914 0.142 0.000 2.379 48 V HA -0.199 3.921 4.120 0.000 0.000 0.245 48 V C 2.150 178.314 176.094 0.116 0.000 1.044 48 V CA 1.391 63.750 62.300 0.098 0.000 1.036 48 V CB -1.345 30.517 31.823 0.065 0.000 0.664 48 V HN 0.011 nan 8.190 nan 0.000 0.453 49 F N 1.055 121.007 119.950 0.004 0.000 2.069 49 F HA -0.210 4.317 4.527 0.000 0.000 0.298 49 F C 2.127 177.968 175.800 0.068 0.000 1.113 49 F CA 1.748 59.741 58.000 -0.012 0.000 1.214 49 F CB -0.335 38.595 39.000 -0.117 0.000 0.978 49 F HN 0.049 nan 8.300 nan 0.000 0.474 50 I N -0.604 120.017 120.570 0.086 0.000 2.226 50 I HA -0.314 3.856 4.170 0.000 0.000 0.245 50 I C 2.260 178.348 176.117 -0.048 0.000 1.100 50 I CA 1.715 63.008 61.300 -0.011 0.000 1.374 50 I CB -0.914 37.178 38.000 0.154 0.000 1.057 50 I HN 0.169 nan 8.210 nan 0.000 0.413 51 T N 1.476 116.038 114.554 0.012 0.000 2.708 51 T HA -0.123 4.227 4.350 0.000 0.000 0.266 51 T C 1.959 176.652 174.700 -0.011 0.000 1.037 51 T CA 1.289 63.399 62.100 0.017 0.000 1.146 51 T CB -0.316 68.575 68.868 0.039 0.000 0.865 51 T HN 0.231 nan 8.240 nan 0.000 0.435 52 L N 0.264 121.461 121.223 -0.044 0.000 2.042 52 L HA -0.080 4.260 4.340 0.000 0.000 0.210 52 L C 2.484 179.308 176.870 -0.076 0.000 1.076 52 L CA 1.286 56.096 54.840 -0.050 0.000 0.749 52 L CB -0.633 41.393 42.059 -0.054 0.000 0.893 52 L HN 0.273 nan 8.230 nan 0.000 0.432 53 I N -0.545 119.908 120.570 -0.195 0.000 2.142 53 I HA -0.270 3.900 4.170 0.000 0.000 0.240 53 I C 2.558 178.660 176.117 -0.025 0.000 1.078 53 I CA 1.630 62.822 61.300 -0.180 0.000 1.343 53 I CB -0.501 37.283 38.000 -0.360 0.000 1.046 53 I HN 0.263 nan 8.210 nan 0.000 0.405 54 T N 0.533 115.078 114.554 -0.016 0.000 2.720 54 T HA -0.157 4.193 4.350 0.000 0.000 0.268 54 T C 1.860 176.664 174.700 0.174 0.000 1.037 54 T CA 1.504 63.659 62.100 0.091 0.000 1.144 54 T CB -0.803 68.106 68.868 0.068 0.000 0.864 54 T HN 0.602 nan 8.240 nan 0.000 0.444 55 G N 1.604 110.463 108.800 0.099 0.000 2.480 55 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 55 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 55 G C 1.477 176.449 174.900 0.120 0.000 1.200 55 G CA 0.885 46.046 45.100 0.101 0.000 0.782 55 G HN 0.434 nan 8.290 nan 0.000 0.554 56 L N -0.449 120.835 121.223 0.101 0.000 2.187 56 L HA -0.017 4.323 4.340 0.000 0.000 0.213 56 L C 2.432 179.393 176.870 0.151 0.000 1.100 56 L CA 1.552 56.457 54.840 0.108 0.000 0.765 56 L CB -0.714 41.395 42.059 0.083 0.000 0.904 56 L HN 0.391 nan 8.230 nan 0.000 0.437 57 Y N -0.607 119.720 120.300 0.046 0.000 2.133 57 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 57 Y C 2.142 178.106 175.900 0.108 0.000 1.134 57 Y CA 1.970 60.101 58.100 0.052 0.000 1.133 57 Y CB -0.302 38.178 38.460 0.032 0.000 0.987 57 Y HN 0.165 nan 8.280 nan 0.000 0.502 58 L N -0.926 120.361 121.223 0.106 0.000 1.994 58 L HA -0.193 4.147 4.340 0.000 0.000 0.208 58 L C 2.614 179.589 176.870 0.175 0.000 1.071 58 L CA 1.434 56.351 54.840 0.127 0.000 0.745 58 L CB -1.156 41.040 42.059 0.228 0.000 0.892 58 L HN 0.236 nan 8.230 nan 0.000 0.431 59 V N -0.302 119.701 119.914 0.147 0.000 2.324 59 V HA -0.331 3.789 4.120 0.000 0.000 0.250 59 V C 2.483 178.668 176.094 0.150 0.000 1.060 59 V CA 2.751 65.139 62.300 0.148 0.000 1.042 59 V CB -0.318 31.569 31.823 0.106 0.000 0.650 59 V HN 0.539 nan 8.190 nan 0.000 0.450 60 T N 0.653 115.273 114.554 0.111 0.000 2.720 60 T HA -0.171 4.179 4.350 0.000 0.000 0.268 60 T C 1.819 176.625 174.700 0.175 0.000 1.037 60 T CA 1.840 64.024 62.100 0.140 0.000 1.144 60 T CB -0.471 68.459 68.868 0.104 0.000 0.864 60 T HN 0.554 nan 8.240 nan 0.000 0.444 61 N N 0.910 119.607 118.700 -0.006 0.000 2.244 61 N HA -0.002 4.738 4.740 0.000 0.000 0.183 61 N C 2.122 177.706 175.510 0.123 0.000 1.016 61 N CA 1.114 54.081 53.050 -0.140 0.000 0.866 61 N CB -0.238 37.875 38.487 -0.624 0.000 0.980 61 N HN 0.405 nan 8.380 nan 0.000 0.430 62 A N 1.535 124.569 122.820 0.356 0.000 1.877 62 A HA -0.064 4.256 4.320 0.000 0.000 0.216 62 A C 2.394 180.199 177.584 0.369 0.000 1.186 62 A CA 0.832 53.180 52.037 0.520 0.000 0.620 62 A CB -0.744 18.534 19.000 0.463 0.000 0.822 62 A HN 0.187 nan 8.150 nan 0.000 0.443 63 L N -2.084 119.279 121.223 0.233 0.000 2.042 63 L HA -0.208 4.132 4.340 0.000 0.000 0.210 63 L C 2.553 179.439 176.870 0.028 0.000 1.076 63 L CA 1.533 56.434 54.840 0.101 0.000 0.749 63 L CB -0.609 41.458 42.059 0.014 0.000 0.893 63 L HN 0.389 nan 8.230 nan 0.000 0.432 64 F N -0.084 119.864 119.950 -0.003 0.000 2.113 64 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 64 F C 2.641 178.445 175.800 0.006 0.000 1.103 64 F CA 1.256 59.202 58.000 -0.091 0.000 1.248 64 F CB -0.744 38.201 39.000 -0.091 0.000 0.999 64 F HN 0.003 nan 8.300 nan 0.000 0.475 65 A N 0.359 123.364 122.820 0.308 0.000 1.927 65 A HA -0.219 4.101 4.320 0.000 0.000 0.220 65 A C 2.243 180.001 177.584 0.289 0.000 1.185 65 A CA 1.927 54.130 52.037 0.276 0.000 0.639 65 A CB -1.188 17.782 19.000 -0.049 0.000 0.820 65 A HN 0.426 nan 8.150 nan 0.000 0.451 66 L N -1.205 120.181 121.223 0.271 0.000 2.027 66 L HA -0.146 4.194 4.340 0.000 0.000 0.206 66 L C 3.097 180.020 176.870 0.089 0.000 1.074 66 L CA 0.999 55.965 54.840 0.209 0.000 0.745 66 L CB -0.733 41.424 42.059 0.163 0.000 0.898 66 L HN 0.428 nan 8.230 nan 0.000 0.433 67 A N -0.549 122.251 122.820 -0.034 0.000 1.986 67 A HA -0.245 4.075 4.320 0.000 0.000 0.220 67 A C 2.036 179.558 177.584 -0.103 0.000 1.171 67 A CA 1.553 53.496 52.037 -0.157 0.000 0.640 67 A CB -0.828 17.943 19.000 -0.381 0.000 0.811 67 A HN 0.444 nan 8.150 nan 0.000 0.451 68 Y N -0.505 119.849 120.300 0.091 0.000 2.337 68 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 68 Y C 2.118 178.048 175.900 0.051 0.000 1.123 68 Y CA 0.838 58.991 58.100 0.088 0.000 1.201 68 Y CB -0.109 38.428 38.460 0.129 0.000 1.011 68 Y HN 0.173 nan 8.280 nan 0.000 0.545 69 L N -0.883 120.467 121.223 0.211 0.000 2.217 69 L HA -0.152 4.188 4.340 0.000 0.000 0.211 69 L C 2.590 179.512 176.870 0.087 0.000 1.107 69 L CA 0.777 55.699 54.840 0.138 0.000 0.783 69 L CB -0.615 41.534 42.059 0.149 0.000 0.919 69 L HN 0.198 nan 8.230 nan 0.000 0.442 70 A N -0.919 121.941 122.820 0.067 0.000 2.015 70 A HA -0.169 4.151 4.320 0.000 0.000 0.219 70 A C 2.072 179.677 177.584 0.034 0.000 1.163 70 A CA 1.301 53.358 52.037 0.033 0.000 0.646 70 A CB -0.835 18.167 19.000 0.003 0.000 0.806 70 A HN 0.559 nan 8.150 nan 0.000 0.448 71 C N -0.873 118.460 119.300 0.055 0.000 2.613 71 C HA 0.493 4.953 4.460 0.000 0.000 0.273 71 C C 1.820 176.841 174.990 0.051 0.000 1.304 71 C CA -0.126 58.925 59.018 0.056 0.000 1.702 71 C CB -1.797 25.995 27.740 0.087 0.000 1.792 71 C HN 1.021 nan 8.230 nan 0.000 0.588 72 G N 1.592 110.422 108.800 0.050 0.000 2.509 72 G HA2 -0.208 3.752 3.960 0.000 0.000 0.256 72 G HA3 -0.208 3.752 3.960 0.000 0.000 0.256 72 G C -1.007 173.913 174.900 0.032 0.000 1.152 72 G CA 0.124 45.246 45.100 0.036 0.000 0.951 72 G HN 0.421 nan 8.290 nan 0.000 0.559 73 D N 1.416 121.822 120.400 0.011 0.000 2.485 73 D HA 0.469 5.109 4.640 0.000 0.000 0.221 73 D C 1.116 177.395 176.300 -0.034 0.000 1.112 73 D CA 0.469 54.461 54.000 -0.014 0.000 0.911 73 D CB 1.265 42.055 40.800 -0.017 0.000 1.019 73 D HN 1.023 nan 8.370 nan 0.000 0.516 74 V N -0.895 118.988 119.914 -0.051 0.000 3.380 74 V HA 0.290 4.410 4.120 0.000 0.000 0.307 74 V C 0.178 176.137 176.094 -0.224 0.000 1.434 74 V CA -0.261 61.992 62.300 -0.077 0.000 1.075 74 V CB -0.111 31.716 31.823 0.007 0.000 0.954 74 V HN 0.225 nan 8.190 nan 0.000 0.444 75 I N 2.230 122.620 120.570 -0.301 0.000 2.310 75 I HA 0.424 4.594 4.170 0.000 0.000 0.287 75 I C 0.447 176.375 176.117 -0.315 0.000 1.073 75 I CA -0.440 60.544 61.300 -0.526 0.000 1.216 75 I CB 0.346 37.993 38.000 -0.588 0.000 1.415 75 I HN 0.412 nan 8.210 nan 0.000 0.480 76 E N 6.822 126.864 120.200 -0.264 0.000 2.414 76 E HA -0.032 4.318 4.350 0.000 0.000 0.263 76 E C 0.398 176.927 176.600 -0.118 0.000 1.000 76 E CA 0.341 56.654 56.400 -0.145 0.000 0.914 76 E CB 0.327 29.966 29.700 -0.101 0.000 0.948 76 E HN 0.520 nan 8.360 nan 0.000 0.444 77 N N 0.622 119.278 118.700 -0.073 0.000 2.829 77 N HA -0.204 4.536 4.740 0.000 0.000 0.250 77 N C -1.374 174.112 175.510 -0.040 0.000 1.090 77 N CA 1.026 54.050 53.050 -0.043 0.000 0.781 77 N CB -1.308 37.163 38.487 -0.026 0.000 1.124 77 N HN 0.457 nan 8.380 nan 0.000 0.559 78 A N 0.383 123.164 122.820 -0.065 0.000 2.340 78 A HA 0.674 4.994 4.320 0.000 0.000 0.331 78 A C 0.318 177.885 177.584 -0.027 0.000 1.140 78 A CA -0.607 51.401 52.037 -0.048 0.000 0.801 78 A CB 1.081 20.020 19.000 -0.103 0.000 1.234 78 A HN 0.210 nan 8.150 nan 0.000 0.469 79 R N 1.820 122.320 120.500 -0.000 0.000 2.421 79 R HA 0.262 4.602 4.340 0.000 0.000 0.305 79 R C -2.490 173.815 176.300 0.008 0.000 1.039 79 R CA -1.183 54.923 56.100 0.009 0.000 1.003 79 R CB -0.181 30.134 30.300 0.026 0.000 0.959 79 R HN 0.425 nan 8.270 nan 0.000 0.427 80 P HA -0.108 nan 4.420 nan 0.000 0.261 80 P C 0.788 178.103 177.300 0.025 0.000 1.173 80 P CA 1.138 64.243 63.100 0.009 0.000 0.760 80 P CB 0.621 32.324 31.700 0.006 0.000 0.783 81 G N 2.170 110.991 108.800 0.035 0.000 2.257 81 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 81 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 81 G C 0.630 175.577 174.900 0.079 0.000 0.984 81 G CA 0.417 45.549 45.100 0.054 0.000 0.626 81 G HN 0.768 nan 8.290 nan 0.000 0.540 82 S N -0.291 115.451 115.700 0.069 0.000 2.533 82 S HA 0.445 4.915 4.470 0.000 0.000 0.282 82 S C 1.078 175.755 174.600 0.127 0.000 1.304 82 S CA 0.378 58.631 58.200 0.088 0.000 1.063 82 S CB 0.331 63.567 63.200 0.059 0.000 0.881 82 S HN 0.714 nan 8.310 nan 0.000 0.493 83 F N 4.570 124.519 119.950 -0.001 0.000 2.149 83 F HA 0.053 4.580 4.527 -0.000 0.000 0.294 83 F C 2.315 178.097 175.800 -0.029 0.000 1.095 83 F CA 1.814 59.815 58.000 0.001 0.000 1.276 83 F CB -1.011 37.968 39.000 -0.036 0.000 1.023 83 F HN 0.654 nan 8.300 nan 0.000 0.480 84 T N 0.552 115.074 114.554 -0.053 0.000 2.624 84 T HA -0.260 4.090 4.350 0.000 0.000 0.268 84 T C 1.338 175.871 174.700 -0.279 0.000 1.041 84 T CA 2.212 64.146 62.100 -0.278 0.000 1.159 84 T CB -0.542 68.293 68.868 -0.054 0.000 0.863 84 T HN 0.249 nan 8.240 nan 0.000 0.434 85 D N 0.861 121.240 120.400 -0.036 0.000 2.144 85 D HA 0.082 4.722 4.640 0.000 0.000 0.200 85 D C 2.223 178.548 176.300 0.042 0.000 0.978 85 D CA 1.041 55.080 54.000 0.066 0.000 0.833 85 D CB -0.362 40.473 40.800 0.058 0.000 0.961 85 D HN 0.430 nan 8.370 nan 0.000 0.470 86 A N -0.257 122.545 122.820 -0.031 0.000 1.970 86 A HA -0.051 4.269 4.320 0.000 0.000 0.216 86 A C 1.941 179.519 177.584 -0.011 0.000 1.170 86 A CA 0.500 52.547 52.037 0.016 0.000 0.645 86 A CB -0.780 18.251 19.000 0.051 0.000 0.816 86 A HN 0.262 nan 8.150 nan 0.000 0.447 87 F N -0.213 119.465 119.950 -0.453 0.000 2.146 87 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 87 F C 1.776 177.438 175.800 -0.231 0.000 1.096 87 F CA 1.478 59.140 58.000 -0.562 0.000 1.275 87 F CB -0.308 38.057 39.000 -1.058 0.000 1.008 87 F HN 0.240 nan 8.300 nan 0.000 0.480 88 F N -1.504 118.443 119.950 -0.005 0.000 2.502 88 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 88 F C 2.046 177.822 175.800 -0.040 0.000 1.111 88 F CA 0.065 58.046 58.000 -0.032 0.000 1.445 88 F CB -0.412 38.654 39.000 0.110 0.000 1.081 88 F HN 0.106 nan 8.300 nan 0.000 0.558 89 F N 0.393 120.343 119.950 -0.001 0.000 2.128 89 F HA -0.134 4.393 4.527 0.000 0.000 0.295 89 F C 2.532 178.254 175.800 -0.130 0.000 1.100 89 F CA 1.391 59.344 58.000 -0.079 0.000 1.260 89 F CB -0.958 37.928 39.000 -0.189 0.000 1.009 89 F HN -0.155 nan 8.300 nan 0.000 0.476 90 S N 0.063 115.625 115.700 -0.230 0.000 2.365 90 S HA -0.207 4.263 4.470 0.000 0.000 0.221 90 S C 2.188 176.534 174.600 -0.423 0.000 1.037 90 S CA 2.068 60.092 58.200 -0.292 0.000 1.060 90 S CB -0.910 62.188 63.200 -0.171 0.000 0.974 90 S HN 0.228 nan 8.310 nan 0.000 0.427 91 V N 1.938 121.590 119.914 -0.436 0.000 2.231 91 V HA -0.302 3.818 4.120 0.000 0.000 0.250 91 V C 2.649 178.602 176.094 -0.236 0.000 1.058 91 V CA 2.496 64.597 62.300 -0.331 0.000 1.022 91 V CB -1.054 30.639 31.823 -0.216 0.000 0.640 91 V HN 0.579 nan 8.190 nan 0.000 0.445 92 Q N -0.757 118.913 119.800 -0.218 0.000 2.197 92 Q HA -0.209 4.131 4.340 0.000 0.000 0.207 92 Q C 2.289 178.088 176.000 -0.336 0.000 0.984 92 Q CA 2.170 57.828 55.803 -0.243 0.000 0.869 92 Q CB -0.320 28.329 28.738 -0.148 0.000 0.906 92 Q HN 0.727 nan 8.270 nan 0.000 0.426 93 T N 0.520 114.794 114.554 -0.467 0.000 2.735 93 T HA -0.079 4.271 4.350 0.000 0.000 0.256 93 T C 1.705 176.211 174.700 -0.323 0.000 1.042 93 T CA 0.897 62.721 62.100 -0.460 0.000 1.147 93 T CB -0.189 68.288 68.868 -0.652 0.000 0.865 93 T HN 0.261 nan 8.240 nan 0.000 0.421 94 M N 1.233 120.629 119.600 -0.340 0.000 2.108 94 M HA -0.069 4.411 4.480 0.000 0.000 0.261 94 M C 2.131 178.331 176.300 -0.166 0.000 1.066 94 M CA 1.705 56.838 55.300 -0.279 0.000 1.107 94 M CB -0.205 32.201 32.600 -0.323 0.000 1.356 94 M HN 0.276 nan 8.290 nan 0.000 0.406 95 A N -0.425 122.312 122.820 -0.138 0.000 2.208 95 A HA 0.035 4.355 4.320 0.000 0.000 0.209 95 A C 1.204 178.712 177.584 -0.127 0.000 1.161 95 A CA 1.276 53.259 52.037 -0.089 0.000 0.782 95 A CB -0.938 18.031 19.000 -0.052 0.000 0.816 95 A HN 0.836 nan 8.150 nan 0.000 0.477 96 T N -3.111 111.343 114.554 -0.166 0.000 4.331 96 T HA -0.230 4.120 4.350 0.000 0.000 0.323 96 T C 0.841 175.425 174.700 -0.193 0.000 0.836 96 T CA 1.353 63.354 62.100 -0.165 0.000 1.985 96 T CB -2.916 65.881 68.868 -0.119 0.000 1.919 96 T HN 0.494 nan 8.240 nan 0.000 0.905 97 I N 1.251 121.665 120.570 -0.260 0.000 2.202 97 I HA 0.157 4.327 4.170 0.000 0.000 0.242 97 I C 2.348 178.224 176.117 -0.402 0.000 1.091 97 I CA 0.979 62.052 61.300 -0.380 0.000 1.368 97 I CB -1.000 36.655 38.000 -0.576 0.000 1.058 97 I HN 0.864 nan 8.210 nan 0.000 0.410 98 G N 0.727 109.318 108.800 -0.349 0.000 2.372 98 G HA2 -0.289 3.671 3.960 0.000 0.000 0.290 98 G HA3 -0.289 3.671 3.960 0.000 0.000 0.290 98 G C 0.263 175.082 174.900 -0.135 0.000 0.965 98 G CA 0.385 45.363 45.100 -0.205 0.000 1.263 98 G HN 0.388 nan 8.290 nan 0.000 0.498 99 Y N -0.234 120.057 120.300 -0.015 0.000 2.014 99 Y HA 0.061 4.611 4.550 -0.000 0.000 0.270 99 Y C 2.724 178.629 175.900 0.009 0.000 1.145 99 Y CA 2.024 60.122 58.100 -0.003 0.000 1.106 99 Y CB 0.010 38.470 38.460 0.000 0.000 0.968 99 Y HN 1.001 nan 8.280 nan 0.000 0.484 100 G N -1.871 107.053 108.800 0.207 0.000 2.935 100 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 100 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 100 G C 0.996 175.958 174.900 0.103 0.000 0.984 100 G CA 0.230 45.404 45.100 0.123 0.000 0.790 100 G HN 0.282 nan 8.290 nan 0.000 0.538 101 K N 0.357 120.826 120.400 0.116 0.000 2.098 101 K HA 0.353 4.673 4.320 0.000 0.000 0.203 101 K C 1.956 178.594 176.600 0.064 0.000 1.051 101 K CA 0.671 56.998 56.287 0.068 0.000 0.957 101 K CB -0.179 32.346 32.500 0.042 0.000 0.738 101 K HN 0.308 nan 8.250 nan 0.000 0.447 102 L N 2.992 124.292 121.223 0.128 0.000 2.599 102 L HA 0.169 4.509 4.340 0.000 0.000 0.230 102 L C 0.664 177.525 176.870 -0.016 0.000 1.141 102 L CA -0.461 54.431 54.840 0.086 0.000 0.877 102 L CB -0.765 41.461 42.059 0.277 0.000 1.009 102 L HN 0.330 nan 8.230 nan 0.000 0.447 103 I N -1.592 119.043 120.570 0.108 0.000 3.276 103 I HA -0.140 4.030 4.170 0.000 0.000 0.341 103 I C -2.087 173.948 176.117 -0.136 0.000 1.151 103 I CA -1.088 60.274 61.300 0.103 0.000 1.496 103 I CB -0.501 37.532 38.000 0.055 0.000 1.264 103 I HN -0.123 nan 8.210 nan 0.000 0.525 104 P HA 0.310 nan 4.420 nan 0.000 0.280 104 P C -0.631 176.611 177.300 -0.097 0.000 1.278 104 P CA -0.137 62.889 63.100 -0.125 0.000 0.787 104 P CB 0.402 32.175 31.700 0.122 0.000 1.163 105 I N -0.770 119.761 120.570 -0.066 0.000 2.637 105 I HA 0.392 4.562 4.170 0.000 0.000 0.285 105 I C 0.126 176.244 176.117 0.002 0.000 1.222 105 I CA 0.113 61.391 61.300 -0.037 0.000 1.067 105 I CB 0.615 38.576 38.000 -0.065 0.000 1.279 105 I HN 0.684 nan 8.210 nan 0.000 0.441 106 G N 7.757 116.566 108.800 0.015 0.000 2.716 106 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 106 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 106 G C -2.478 172.449 174.900 0.045 0.000 1.337 106 G CA -0.822 44.294 45.100 0.026 0.000 0.829 106 G HN 0.420 nan 8.290 nan 0.000 0.599 107 P HA -0.146 nan 4.420 nan 0.000 0.218 107 P C 2.329 179.666 177.300 0.063 0.000 1.150 107 P CA 1.412 64.540 63.100 0.046 0.000 0.841 107 P CB 0.077 31.797 31.700 0.033 0.000 0.784 108 L N -1.360 119.902 121.223 0.065 0.000 2.005 108 L HA -0.171 4.169 4.340 0.000 0.000 0.207 108 L C 2.484 179.439 176.870 0.141 0.000 1.072 108 L CA 1.746 56.634 54.840 0.080 0.000 0.744 108 L CB -1.274 40.825 42.059 0.067 0.000 0.895 108 L HN -0.035 nan 8.230 nan 0.000 0.433 109 A N 0.036 122.961 122.820 0.174 0.000 1.908 109 A HA -0.218 4.102 4.320 0.000 0.000 0.218 109 A C 1.986 179.760 177.584 0.317 0.000 1.181 109 A CA 1.846 54.067 52.037 0.305 0.000 0.627 109 A CB -0.657 18.438 19.000 0.158 0.000 0.818 109 A HN 0.496 nan 8.150 nan 0.000 0.445 110 N N -0.694 118.118 118.700 0.186 0.000 2.459 110 N HA -0.079 4.661 4.740 0.000 0.000 0.181 110 N C 1.169 176.763 175.510 0.140 0.000 1.046 110 N CA 1.565 54.709 53.050 0.156 0.000 0.904 110 N CB -0.138 38.408 38.487 0.098 0.000 0.964 110 N HN 0.495 nan 8.380 nan 0.000 0.444 111 T N 1.048 115.680 114.554 0.131 0.000 3.014 111 T HA 0.153 4.503 4.350 0.000 0.000 0.263 111 T C 2.121 176.893 174.700 0.120 0.000 1.078 111 T CA 0.139 62.298 62.100 0.098 0.000 1.135 111 T CB 0.297 69.204 68.868 0.065 0.000 0.895 111 T HN 0.118 nan 8.240 nan 0.000 0.480 112 L N 0.529 121.856 121.223 0.173 0.000 2.095 112 L HA -0.004 4.336 4.340 0.000 0.000 0.204 112 L C 2.589 179.621 176.870 0.270 0.000 1.080 112 L CA 0.654 55.608 54.840 0.189 0.000 0.759 112 L CB -0.511 41.568 42.059 0.034 0.000 0.914 112 L HN 0.114 nan 8.230 nan 0.000 0.439 113 V N -0.242 119.855 119.914 0.305 0.000 2.287 113 V HA -0.334 3.786 4.120 0.000 0.000 0.248 113 V C 2.581 178.719 176.094 0.074 0.000 1.053 113 V CA 2.499 64.910 62.300 0.186 0.000 1.027 113 V CB -0.775 31.151 31.823 0.172 0.000 0.646 113 V HN 0.481 nan 8.190 nan 0.000 0.447 114 T N 0.145 114.748 114.554 0.083 0.000 2.720 114 T HA -0.209 4.141 4.350 0.000 0.000 0.268 114 T C 1.833 176.558 174.700 0.041 0.000 1.037 114 T CA 1.879 64.007 62.100 0.046 0.000 1.144 114 T CB -0.331 68.566 68.868 0.049 0.000 0.864 114 T HN 0.250 nan 8.240 nan 0.000 0.444 115 L N 1.094 122.367 121.223 0.083 0.000 2.072 115 L HA 0.090 4.430 4.340 0.000 0.000 0.205 115 L C 2.442 179.365 176.870 0.089 0.000 1.079 115 L CA 1.791 56.696 54.840 0.109 0.000 0.752 115 L CB -0.627 41.530 42.059 0.164 0.000 0.906 115 L HN 0.270 nan 8.230 nan 0.000 0.436 116 E N -0.790 119.420 120.200 0.017 0.000 2.204 116 E HA -0.196 4.154 4.350 0.000 0.000 0.195 116 E C 2.043 178.481 176.600 -0.269 0.000 0.990 116 E CA 0.960 57.115 56.400 -0.408 0.000 0.821 116 E CB -0.056 29.208 29.700 -0.727 0.000 0.750 116 E HN 0.563 nan 8.360 nan 0.000 0.477 117 A N 0.732 123.470 122.820 -0.138 0.000 1.930 117 A HA -0.123 4.197 4.320 0.000 0.000 0.217 117 A C 2.077 179.617 177.584 -0.075 0.000 1.175 117 A CA 1.040 53.012 52.037 -0.108 0.000 0.627 117 A CB -0.498 18.461 19.000 -0.068 0.000 0.815 117 A HN 0.381 nan 8.150 nan 0.000 0.443 118 L N -0.356 120.841 121.223 -0.043 0.000 2.109 118 L HA -0.115 4.225 4.340 0.000 0.000 0.207 118 L C 2.445 179.303 176.870 -0.021 0.000 1.086 118 L CA 1.889 56.716 54.840 -0.021 0.000 0.760 118 L CB -0.707 41.353 42.059 0.002 0.000 0.910 118 L HN 0.477 nan 8.230 nan 0.000 0.437 119 C N -0.358 118.927 119.300 -0.025 0.000 2.432 119 C HA -0.062 4.398 4.460 0.000 0.000 0.277 119 C C 2.773 177.742 174.990 -0.035 0.000 1.249 119 C CA 0.695 59.706 59.018 -0.011 0.000 1.725 119 C CB -1.945 25.801 27.740 0.011 0.000 2.028 119 C HN 0.723 nan 8.230 nan 0.000 0.477 120 G N 0.019 108.769 108.800 -0.083 0.000 2.422 120 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 120 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 120 G C 1.604 176.484 174.900 -0.034 0.000 1.146 120 G CA 0.901 45.966 45.100 -0.059 0.000 0.769 120 G HN 0.441 nan 8.290 nan 0.000 0.547 121 M N 0.396 119.973 119.600 -0.039 0.000 2.067 121 M HA 0.046 4.526 4.480 0.000 0.000 0.260 121 M C 2.546 178.838 176.300 -0.014 0.000 1.069 121 M CA 1.374 56.657 55.300 -0.027 0.000 1.117 121 M CB -0.662 31.921 32.600 -0.028 0.000 1.334 121 M HN 0.239 nan 8.290 nan 0.000 0.407 122 L N -0.461 120.757 121.223 -0.009 0.000 2.083 122 L HA -0.114 4.226 4.340 0.000 0.000 0.209 122 L C 2.635 179.511 176.870 0.010 0.000 1.083 122 L CA 1.189 56.029 54.840 -0.000 0.000 0.752 122 L CB -1.561 40.499 42.059 0.002 0.000 0.899 122 L HN 0.439 nan 8.230 nan 0.000 0.433 123 G N 0.636 109.444 108.800 0.013 0.000 2.446 123 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 123 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 123 G C 1.591 176.505 174.900 0.024 0.000 1.168 123 G CA 0.963 46.080 45.100 0.027 0.000 0.771 123 G HN 0.254 nan 8.290 nan 0.000 0.551 124 L N 1.398 122.627 121.223 0.011 0.000 2.017 124 L HA 0.155 4.495 4.340 0.000 0.000 0.208 124 L C 3.034 179.915 176.870 0.018 0.000 1.073 124 L CA 2.274 57.118 54.840 0.008 0.000 0.745 124 L CB -0.837 41.218 42.059 -0.006 0.000 0.894 124 L HN 0.232 nan 8.230 nan 0.000 0.432 125 A N -0.917 121.911 122.820 0.013 0.000 1.883 125 A HA -0.157 4.163 4.320 0.000 0.000 0.217 125 A C 2.258 179.862 177.584 0.033 0.000 1.186 125 A CA 2.230 54.276 52.037 0.015 0.000 0.624 125 A CB -1.200 17.802 19.000 0.004 0.000 0.822 125 A HN 0.332 nan 8.150 nan 0.000 0.444 126 V N -0.177 119.759 119.914 0.038 0.000 2.261 126 V HA -0.236 3.884 4.120 0.000 0.000 0.246 126 V C 3.082 179.234 176.094 0.096 0.000 1.047 126 V CA 1.985 64.321 62.300 0.060 0.000 1.015 126 V CB -1.336 30.519 31.823 0.053 0.000 0.642 126 V HN 0.621 nan 8.190 nan 0.000 0.446 127 A N -0.051 122.821 122.820 0.087 0.000 1.986 127 A HA -0.174 4.146 4.320 0.000 0.000 0.220 127 A C 2.359 180.028 177.584 0.142 0.000 1.171 127 A CA 2.270 54.378 52.037 0.119 0.000 0.640 127 A CB -0.720 18.316 19.000 0.061 0.000 0.811 127 A HN 0.608 nan 8.150 nan 0.000 0.451 128 A N -0.912 121.964 122.820 0.093 0.000 1.968 128 A HA 0.038 4.358 4.320 0.000 0.000 0.217 128 A C 2.413 180.061 177.584 0.106 0.000 1.169 128 A CA 1.767 53.854 52.037 0.084 0.000 0.638 128 A CB -0.643 18.387 19.000 0.050 0.000 0.812 128 A HN 0.446 nan 8.150 nan 0.000 0.446 129 S N 0.212 115.977 115.700 0.108 0.000 2.343 129 S HA -0.107 4.363 4.470 0.000 0.000 0.219 129 S C 1.870 176.566 174.600 0.161 0.000 1.033 129 S CA 1.461 59.740 58.200 0.133 0.000 1.014 129 S CB -0.569 62.699 63.200 0.113 0.000 0.915 129 S HN 0.517 nan 8.310 nan 0.000 0.435 130 L N 1.237 122.561 121.223 0.168 0.000 1.997 130 L HA -0.197 4.143 4.340 0.000 0.000 0.216 130 L C 2.335 179.186 176.870 -0.031 0.000 1.074 130 L CA 1.448 56.369 54.840 0.135 0.000 0.763 130 L CB -0.791 41.461 42.059 0.321 0.000 0.890 130 L HN 0.309 nan 8.230 nan 0.000 0.434 131 I N -1.500 119.096 120.570 0.043 0.000 2.208 131 I HA -0.364 3.806 4.170 0.000 0.000 0.245 131 I C 2.591 178.469 176.117 -0.398 0.000 1.097 131 I CA 1.628 62.840 61.300 -0.146 0.000 1.363 131 I CB -0.401 37.581 38.000 -0.030 0.000 1.051 131 I HN 0.220 nan 8.210 nan 0.000 0.413 132 Y N 1.600 121.759 120.300 -0.234 0.000 2.163 132 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 132 Y C 2.556 178.451 175.900 -0.008 0.000 1.136 132 Y CA 1.376 59.411 58.100 -0.107 0.000 1.147 132 Y CB -0.431 38.043 38.460 0.023 0.000 0.987 132 Y HN 0.107 nan 8.280 nan 0.000 0.509 133 A N 0.747 123.589 122.820 0.037 0.000 1.892 133 A HA -0.269 4.051 4.320 0.000 0.000 0.218 133 A C 2.267 179.768 177.584 -0.138 0.000 1.188 133 A CA 2.192 54.216 52.037 -0.022 0.000 0.631 133 A CB -0.770 18.250 19.000 0.034 0.000 0.822 133 A HN 0.553 nan 8.150 nan 0.000 0.447 134 R N -1.712 118.652 120.500 -0.227 0.000 2.159 134 R HA -0.101 4.239 4.340 0.000 0.000 0.237 134 R C 1.601 177.919 176.300 0.029 0.000 1.131 134 R CA 1.333 57.274 56.100 -0.266 0.000 0.982 134 R CB -0.348 29.570 30.300 -0.637 0.000 0.868 134 R HN 0.524 nan 8.270 nan 0.000 0.453 135 F N 0.151 120.028 119.950 -0.123 0.000 2.456 135 F HA -0.036 4.491 4.527 0.000 0.000 0.298 135 F C 2.149 177.804 175.800 -0.241 0.000 1.104 135 F CA 1.129 59.051 58.000 -0.130 0.000 1.435 135 F CB -0.596 38.288 39.000 -0.192 0.000 1.078 135 F HN 0.015 nan 8.300 nan 0.000 0.546 136 T N -2.376 112.108 114.554 -0.117 0.000 3.244 136 T HA 0.235 4.585 4.350 0.000 0.000 0.254 136 T C 0.670 175.306 174.700 -0.107 0.000 1.024 136 T CA -0.323 61.693 62.100 -0.140 0.000 0.920 136 T CB -0.460 68.317 68.868 -0.152 0.000 1.042 136 T HN 0.149 nan 8.240 nan 0.000 0.572 137 R N 1.281 121.699 120.500 -0.136 0.000 2.795 137 R HA 0.329 4.669 4.340 0.000 0.000 0.320 137 R C -2.840 173.318 176.300 -0.237 0.000 1.223 137 R CA -1.328 54.685 56.100 -0.145 0.000 1.305 137 R CB 0.181 30.406 30.300 -0.124 0.000 1.318 137 R HN 0.319 nan 8.270 nan 0.000 0.636 138 P HA -0.011 nan 4.420 nan 0.000 0.269 138 P C 0.164 177.173 177.300 -0.484 0.000 1.215 138 P CA 0.024 62.684 63.100 -0.733 0.000 0.780 138 P CB 0.694 31.360 31.700 -1.724 0.000 0.898 139 T N -1.925 112.396 114.554 -0.388 0.000 2.913 139 T HA 0.462 4.812 4.350 0.000 0.000 0.287 139 T C 1.143 175.775 174.700 -0.114 0.000 1.008 139 T CA -0.291 61.695 62.100 -0.190 0.000 1.067 139 T CB 1.146 69.954 68.868 -0.100 0.000 0.996 139 T HN 0.331 nan 8.240 nan 0.000 0.513 140 A N 1.156 123.977 122.820 0.003 0.000 2.119 140 A HA 0.453 4.773 4.320 0.000 0.000 0.217 140 A C 1.969 179.674 177.584 0.202 0.000 1.153 140 A CA 0.548 52.693 52.037 0.180 0.000 0.692 140 A CB -1.394 17.731 19.000 0.208 0.000 0.799 140 A HN 2.181 nan 8.150 nan 0.000 0.458 141 G N -0.662 108.192 108.800 0.089 0.000 2.371 141 G HA2 -0.116 3.844 3.960 0.000 0.000 0.299 141 G HA3 -0.116 3.844 3.960 0.000 0.000 0.299 141 G C -0.132 174.761 174.900 -0.012 0.000 1.014 141 G CA 0.441 45.576 45.100 0.059 0.000 1.097 141 G HN 0.899 nan 8.290 nan 0.000 0.512 142 V N 1.041 120.900 119.914 -0.090 0.000 2.448 142 V HA 0.668 4.788 4.120 0.000 0.000 0.295 142 V C 0.189 176.063 176.094 -0.366 0.000 1.025 142 V CA -1.101 61.026 62.300 -0.289 0.000 0.859 142 V CB 1.796 33.298 31.823 -0.534 0.000 0.988 142 V HN 0.483 nan 8.190 nan 0.000 0.431 143 L N 5.381 126.338 121.223 -0.445 0.000 2.295 143 L HA 0.679 5.019 4.340 0.000 0.000 0.285 143 L C -0.921 175.678 176.870 -0.452 0.000 1.035 143 L CA 0.221 54.834 54.840 -0.378 0.000 0.806 143 L CB 0.928 42.690 42.059 -0.495 0.000 1.214 143 L HN 0.444 nan 8.230 nan 0.000 0.426 144 F N 2.178 122.086 119.950 -0.071 0.000 2.425 144 F HA 0.507 5.034 4.527 -0.000 0.000 0.331 144 F C 0.769 176.708 175.800 0.231 0.000 1.085 144 F CA -0.446 57.509 58.000 -0.075 0.000 1.028 144 F CB 1.649 40.262 39.000 -0.645 0.000 1.177 144 F HN 0.598 nan 8.300 nan 0.000 0.487 145 S N 0.094 116.075 115.700 0.468 0.000 2.562 145 S HA 0.076 4.546 4.470 0.000 0.000 0.281 145 S C 1.146 176.086 174.600 0.566 0.000 1.333 145 S CA -0.161 58.288 58.200 0.416 0.000 1.052 145 S CB 1.176 64.313 63.200 -0.105 0.000 0.884 145 S HN 0.802 nan 8.310 nan 0.000 0.506 146 S N 2.298 118.406 115.700 0.679 0.000 2.442 146 S HA -0.010 4.460 4.470 0.000 0.000 0.236 146 S C 0.729 175.607 174.600 0.463 0.000 1.007 146 S CA 0.168 58.598 58.200 0.383 0.000 0.965 146 S CB -0.392 62.855 63.200 0.077 0.000 0.773 146 S HN 0.750 nan 8.310 nan 0.000 0.504 147 R N -0.551 120.187 120.500 0.398 0.000 2.869 147 R HA 0.634 4.974 4.340 0.000 0.000 0.263 147 R C -0.639 175.624 176.300 -0.061 0.000 1.066 147 R CA -0.698 55.506 56.100 0.173 0.000 0.960 147 R CB 1.173 31.506 30.300 0.055 0.000 1.221 147 R HN 0.286 nan 8.270 nan 0.000 0.474 148 M N 0.618 120.004 119.600 -0.357 0.000 2.762 148 M HA 0.617 5.097 4.480 0.000 0.000 0.306 148 M C -0.228 175.799 176.300 -0.456 0.000 1.223 148 M CA -1.171 53.855 55.300 -0.458 0.000 0.896 148 M CB 2.298 34.455 32.600 -0.739 0.000 1.684 148 M HN 0.461 nan 8.290 nan 0.000 0.491 149 V N -0.893 118.723 119.914 -0.496 0.000 3.087 149 V HA 0.680 4.800 4.120 0.000 0.000 0.306 149 V C -1.445 174.334 176.094 -0.524 0.000 1.187 149 V CA -0.754 61.206 62.300 -0.568 0.000 0.999 149 V CB 2.317 33.707 31.823 -0.722 0.000 1.049 149 V HN 0.833 nan 8.190 nan 0.000 0.431 150 I N 3.683 123.918 120.570 -0.559 0.000 2.439 150 I HA 0.748 4.918 4.170 0.000 0.000 0.283 150 I C -0.086 175.828 176.117 -0.337 0.000 1.023 150 I CA 0.002 61.008 61.300 -0.490 0.000 1.100 150 I CB 1.759 39.305 38.000 -0.757 0.000 1.238 150 I HN 1.098 nan 8.210 nan 0.000 0.445 151 S N 2.908 118.463 115.700 -0.241 0.000 2.643 151 S HA 0.465 4.935 4.470 0.000 0.000 0.270 151 S C -1.388 173.207 174.600 -0.007 0.000 1.166 151 S CA -1.141 56.960 58.200 -0.165 0.000 0.815 151 S CB 1.920 64.871 63.200 -0.415 0.000 1.139 151 S HN 0.332 nan 8.310 nan 0.000 0.472 152 D N 1.033 121.480 120.400 0.078 0.000 2.417 152 D HA 0.517 5.157 4.640 0.000 0.000 0.250 152 D C -1.078 175.350 176.300 0.214 0.000 1.166 152 D CA 0.660 54.731 54.000 0.119 0.000 0.881 152 D CB 0.198 41.054 40.800 0.094 0.000 1.164 152 D HN 0.435 nan 8.370 nan 0.000 0.467 153 F N 2.384 122.348 119.950 0.023 0.000 2.585 153 F HA 0.163 4.690 4.527 0.000 0.000 0.319 153 F C -0.216 175.596 175.800 0.021 0.000 1.165 153 F CA -0.825 57.193 58.000 0.030 0.000 0.949 153 F CB 1.023 40.041 39.000 0.030 0.000 1.218 153 F HN 0.172 nan 8.300 nan 0.000 0.453 154 E N 3.731 123.556 120.200 -0.625 0.000 2.476 154 E HA -0.219 4.131 4.350 0.000 0.000 0.251 154 E C 1.062 177.544 176.600 -0.197 0.000 1.130 154 E CA 1.255 57.361 56.400 -0.488 0.000 0.736 154 E CB -1.662 27.674 29.700 -0.607 0.000 1.298 154 E HN 1.491 nan 8.360 nan 0.000 0.400 155 G N -0.365 108.370 108.800 -0.109 0.000 2.155 155 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 155 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 155 G C 0.155 175.048 174.900 -0.010 0.000 0.983 155 G CA 1.051 46.125 45.100 -0.043 0.000 0.676 155 G HN 0.308 nan 8.290 nan 0.000 0.528 156 K N 0.074 120.477 120.400 0.005 0.000 2.422 156 K HA 0.493 4.813 4.320 0.000 0.000 0.251 156 K C -2.947 173.679 176.600 0.044 0.000 0.933 156 K CA -2.354 53.950 56.287 0.027 0.000 0.798 156 K CB 2.688 35.202 32.500 0.023 0.000 1.238 156 K HN -0.120 nan 8.250 nan 0.000 0.428 157 P HA 0.040 nan 4.420 nan 0.000 0.267 157 P C -1.127 176.165 177.300 -0.014 0.000 1.205 157 P CA 0.103 63.207 63.100 0.007 0.000 0.765 157 P CB 0.605 32.312 31.700 0.012 0.000 0.828 158 T N 3.830 118.364 114.554 -0.034 0.000 2.879 158 T HA 0.356 4.706 4.350 0.000 0.000 0.290 158 T C -0.591 174.036 174.700 -0.122 0.000 0.993 158 T CA -0.536 61.538 62.100 -0.044 0.000 0.975 158 T CB 0.801 69.699 68.868 0.050 0.000 0.981 158 T HN 0.121 nan 8.240 nan 0.000 0.439 159 L N 4.575 125.733 121.223 -0.108 0.000 2.367 159 L HA 0.634 4.974 4.340 0.000 0.000 0.275 159 L C -0.649 176.127 176.870 -0.156 0.000 1.129 159 L CA 0.465 55.182 54.840 -0.205 0.000 0.839 159 L CB -0.110 41.854 42.059 -0.158 0.000 1.133 159 L HN 0.679 nan 8.230 nan 0.000 0.453 160 M N 6.245 125.724 119.600 -0.202 0.000 2.593 160 M HA 0.669 5.149 4.480 0.000 0.000 0.290 160 M C -0.877 175.409 176.300 -0.022 0.000 1.244 160 M CA -0.774 54.476 55.300 -0.084 0.000 0.857 160 M CB 2.443 35.049 32.600 0.010 0.000 1.738 160 M HN 0.707 nan 8.290 nan 0.000 0.461 161 M N 0.566 120.163 119.600 -0.005 0.000 2.833 161 M HA 0.743 5.223 4.480 0.000 0.000 0.270 161 M C -1.798 174.311 176.300 -0.319 0.000 1.209 161 M CA -0.706 54.554 55.300 -0.066 0.000 0.826 161 M CB 1.896 34.413 32.600 -0.139 0.000 1.657 161 M HN 0.669 nan 8.290 nan 0.000 0.492 162 R N 0.347 120.573 120.500 -0.457 0.000 2.799 162 R HA 0.965 5.305 4.340 0.000 0.000 0.270 162 R C -1.941 174.332 176.300 -0.045 0.000 1.010 162 R CA -1.015 54.845 56.100 -0.401 0.000 0.916 162 R CB 1.466 31.340 30.300 -0.711 0.000 1.228 162 R HN 0.674 nan 8.270 nan 0.000 0.469 163 L N 0.486 121.737 121.223 0.046 0.000 2.333 163 L HA 0.907 5.247 4.340 0.000 0.000 0.263 163 L C -0.735 176.252 176.870 0.196 0.000 1.014 163 L CA -0.721 54.113 54.840 -0.010 0.000 0.820 163 L CB 2.280 44.112 42.059 -0.379 0.000 1.352 163 L HN 0.977 nan 8.230 nan 0.000 0.421 164 A N 0.796 123.509 122.820 -0.178 0.000 2.475 164 A HA 0.671 4.991 4.320 0.000 0.000 0.301 164 A C -1.335 176.021 177.584 -0.380 0.000 1.059 164 A CA -0.588 51.245 52.037 -0.340 0.000 0.710 164 A CB 1.465 19.902 19.000 -0.939 0.000 1.288 164 A HN 0.591 nan 8.150 nan 0.000 0.408 165 N N 1.692 120.031 118.700 -0.602 0.000 2.444 165 N HA 0.293 5.033 4.740 0.000 0.000 0.271 165 N C 0.171 175.482 175.510 -0.331 0.000 1.069 165 N CA -0.332 52.405 53.050 -0.521 0.000 0.965 165 N CB 0.784 38.814 38.487 -0.763 0.000 1.092 165 N HN 0.583 nan 8.380 nan 0.000 0.476 166 L N 2.360 123.459 121.223 -0.208 0.000 2.592 166 L HA 0.222 4.562 4.340 0.000 0.000 0.227 166 L C 0.857 177.672 176.870 -0.091 0.000 1.127 166 L CA 0.254 55.000 54.840 -0.158 0.000 0.884 166 L CB 0.002 41.987 42.059 -0.123 0.000 1.065 166 L HN 0.320 nan 8.230 nan 0.000 0.457 167 R N -0.898 119.565 120.500 -0.063 0.000 2.873 167 R HA 0.419 4.759 4.340 0.000 0.000 0.264 167 R C 0.835 177.097 176.300 -0.064 0.000 1.026 167 R CA -0.721 55.364 56.100 -0.025 0.000 1.002 167 R CB 1.868 32.213 30.300 0.075 0.000 1.174 167 R HN -0.090 nan 8.270 nan 0.000 0.488 168 I N 0.701 121.236 120.570 -0.057 0.000 2.500 168 I HA -0.095 4.075 4.170 0.000 0.000 0.252 168 I C 0.066 176.143 176.117 -0.067 0.000 1.142 168 I CA 0.941 62.200 61.300 -0.069 0.000 1.451 168 I CB -0.066 37.898 38.000 -0.061 0.000 1.093 168 I HN 0.506 nan 8.210 nan 0.000 0.430 169 E N 1.841 122.017 120.200 -0.041 0.000 2.373 169 E HA 0.132 4.482 4.350 0.000 0.000 0.267 169 E C -0.409 176.143 176.600 -0.081 0.000 1.032 169 E CA 0.028 56.407 56.400 -0.035 0.000 0.889 169 E CB 0.372 30.070 29.700 -0.003 0.000 0.984 169 E HN 0.215 nan 8.360 nan 0.000 0.425 170 Q N 1.370 121.104 119.800 -0.110 0.000 2.227 170 Q HA 0.482 4.822 4.340 0.000 0.000 0.245 170 Q C -0.289 175.584 176.000 -0.211 0.000 0.926 170 Q CA -0.439 55.274 55.803 -0.151 0.000 0.895 170 Q CB 1.350 30.041 28.738 -0.079 0.000 1.230 170 Q HN 0.460 nan 8.270 nan 0.000 0.450 171 I N 2.962 123.449 120.570 -0.139 0.000 2.377 171 I HA 0.418 4.588 4.170 0.000 0.000 0.293 171 I C -0.088 176.103 176.117 0.124 0.000 0.987 171 I CA -0.758 60.514 61.300 -0.047 0.000 1.185 171 I CB 0.957 39.066 38.000 0.182 0.000 1.341 171 I HN 0.547 nan 8.210 nan 0.000 0.455 172 I N 1.432 122.075 120.570 0.122 0.000 2.910 172 I HA 0.515 4.685 4.170 0.000 0.000 0.310 172 I C -0.124 176.059 176.117 0.111 0.000 1.043 172 I CA -0.648 60.722 61.300 0.117 0.000 1.053 172 I CB 1.734 39.797 38.000 0.106 0.000 1.242 172 I HN 0.694 nan 8.210 nan 0.000 0.452 173 E N 1.151 121.386 120.200 0.058 0.000 2.389 173 E HA -0.206 4.144 4.350 0.000 0.000 0.243 173 E C -0.209 176.393 176.600 0.003 0.000 1.154 173 E CA 0.452 56.870 56.400 0.030 0.000 0.723 173 E CB -1.058 28.665 29.700 0.039 0.000 1.261 173 E HN 0.780 nan 8.360 nan 0.000 0.390 174 A N 1.912 124.725 122.820 -0.011 0.000 2.316 174 A HA 0.539 4.859 4.320 0.000 0.000 0.284 174 A C 0.107 177.660 177.584 -0.052 0.000 1.115 174 A CA 0.034 51.997 52.037 -0.123 0.000 0.812 174 A CB 0.654 19.650 19.000 -0.006 0.000 1.064 174 A HN 0.304 nan 8.150 nan 0.000 0.489 175 D N -0.400 119.917 120.400 -0.139 0.000 2.609 175 D HA 0.499 5.139 4.640 0.000 0.000 0.239 175 D C -1.422 174.909 176.300 0.052 0.000 1.229 175 D CA -0.407 53.652 54.000 0.097 0.000 0.808 175 D CB 1.416 42.273 40.800 0.094 0.000 1.448 175 D HN 0.684 nan 8.370 nan 0.000 0.433 176 V N -0.219 119.800 119.914 0.175 0.000 3.040 176 V HA 0.510 4.630 4.120 0.000 0.000 0.312 176 V C -1.642 174.576 176.094 0.207 0.000 1.115 176 V CA -0.449 61.934 62.300 0.138 0.000 0.998 176 V CB 2.202 33.975 31.823 -0.083 0.000 1.042 176 V HN 0.726 nan 8.190 nan 0.000 0.433 177 H N 4.734 123.849 119.070 0.074 0.000 2.658 177 H HA 0.478 5.034 4.556 0.000 0.000 0.337 177 H C -1.467 173.920 175.328 0.098 0.000 1.009 177 H CA -0.528 55.570 56.048 0.084 0.000 1.231 177 H CB 2.073 31.890 29.762 0.092 0.000 1.508 177 H HN 0.471 nan 8.280 nan 0.000 0.517 178 L N 5.675 126.935 121.223 0.063 0.000 2.295 178 L HA 0.313 4.653 4.340 0.000 0.000 0.281 178 L C -1.223 175.702 176.870 0.092 0.000 1.018 178 L CA -0.553 54.344 54.840 0.096 0.000 0.841 178 L CB 0.889 42.969 42.059 0.035 0.000 1.218 178 L HN 0.283 nan 8.230 nan 0.000 0.424 179 V N 5.623 125.623 119.914 0.143 0.000 2.495 179 V HA 0.427 4.547 4.120 0.000 0.000 0.298 179 V C -0.194 175.894 176.094 -0.011 0.000 1.031 179 V CA -0.805 61.559 62.300 0.108 0.000 0.871 179 V CB 1.674 33.609 31.823 0.187 0.000 0.988 179 V HN 0.666 nan 8.190 nan 0.000 0.432 180 L N 6.662 127.835 121.223 -0.084 0.000 2.326 180 L HA 0.695 5.035 4.340 0.000 0.000 0.278 180 L C -0.459 176.196 176.870 -0.359 0.000 1.092 180 L CA 0.414 55.032 54.840 -0.370 0.000 0.810 180 L CB 1.464 43.345 42.059 -0.298 0.000 1.153 180 L HN 0.449 nan 8.230 nan 0.000 0.439 181 V N 6.015 125.622 119.914 -0.511 0.000 2.482 181 V HA 0.676 4.796 4.120 0.000 0.000 0.295 181 V C -0.277 175.612 176.094 -0.342 0.000 1.026 181 V CA -0.605 61.390 62.300 -0.507 0.000 0.856 181 V CB 1.135 32.559 31.823 -0.666 0.000 1.001 181 V HN 0.985 nan 8.190 nan 0.000 0.424 182 R N 2.046 122.409 120.500 -0.228 0.000 2.764 182 R HA 0.758 5.098 4.340 0.000 0.000 0.270 182 R C -1.038 175.161 176.300 -0.167 0.000 1.014 182 R CA -0.711 55.290 56.100 -0.166 0.000 0.904 182 R CB 1.864 32.074 30.300 -0.150 0.000 1.236 182 R HN 0.402 nan 8.270 nan 0.000 0.466 183 S N 0.389 116.003 115.700 -0.143 0.000 2.537 183 S HA 0.293 4.763 4.470 0.000 0.000 0.275 183 S C -0.724 173.738 174.600 -0.231 0.000 1.272 183 S CA -0.593 57.493 58.200 -0.191 0.000 1.050 183 S CB 1.026 64.160 63.200 -0.109 0.000 0.961 183 S HN 0.492 nan 8.310 nan 0.000 0.496 184 E N 1.117 121.068 120.200 -0.414 0.000 2.433 184 E HA 0.538 4.888 4.350 0.000 0.000 0.273 184 E C -1.119 175.314 176.600 -0.278 0.000 0.950 184 E CA -0.751 55.434 56.400 -0.357 0.000 0.796 184 E CB 1.776 31.219 29.700 -0.428 0.000 1.330 184 E HN 0.435 nan 8.360 nan 0.000 0.455 185 I N 1.799 122.335 120.570 -0.056 0.000 2.389 185 I HA 0.195 4.365 4.170 0.000 0.000 0.288 185 I C 0.260 176.500 176.117 0.205 0.000 0.999 185 I CA -0.549 60.805 61.300 0.089 0.000 1.129 185 I CB 1.652 39.685 38.000 0.055 0.000 1.288 185 I HN 0.480 nan 8.210 nan 0.000 0.444 186 S N 4.346 120.244 115.700 0.329 0.000 2.634 186 S HA 0.201 4.671 4.470 0.000 0.000 0.261 186 S C 0.794 175.472 174.600 0.131 0.000 1.271 186 S CA -0.394 57.961 58.200 0.258 0.000 0.985 186 S CB 1.111 64.413 63.200 0.170 0.000 0.968 186 S HN 0.685 nan 8.310 nan 0.000 0.568 187 Q N 0.202 120.055 119.800 0.090 0.000 2.084 187 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 187 Q C 1.213 177.241 176.000 0.046 0.000 0.978 187 Q CA 1.587 57.425 55.803 0.059 0.000 0.844 187 Q CB -0.328 28.436 28.738 0.044 0.000 0.898 187 Q HN 0.755 nan 8.270 nan 0.000 0.426 188 E N -0.163 120.060 120.200 0.038 0.000 2.520 188 E HA 0.038 4.388 4.350 0.000 0.000 0.201 188 E C 0.653 177.276 176.600 0.038 0.000 1.122 188 E CA 0.605 57.021 56.400 0.026 0.000 0.896 188 E CB -0.416 29.289 29.700 0.007 0.000 0.891 188 E HN 0.468 nan 8.360 nan 0.000 0.533 189 G N 0.941 109.774 108.800 0.056 0.000 2.249 189 G HA2 -0.362 3.598 3.960 0.000 0.000 0.273 189 G HA3 -0.362 3.598 3.960 0.000 0.000 0.273 189 G C 0.076 175.020 174.900 0.074 0.000 1.036 189 G CA 0.555 45.691 45.100 0.060 0.000 0.824 189 G HN 0.334 nan 8.290 nan 0.000 0.504 190 M N 0.637 120.301 119.600 0.107 0.000 2.363 190 M HA 0.580 5.060 4.480 0.000 0.000 0.343 190 M C 0.456 176.899 176.300 0.239 0.000 1.165 190 M CA -0.892 54.489 55.300 0.134 0.000 1.046 190 M CB 1.794 34.451 32.600 0.096 0.000 1.648 190 M HN 0.381 nan 8.290 nan 0.000 0.452 191 V N 3.256 123.285 119.914 0.192 0.000 2.370 191 V HA 0.679 4.799 4.120 0.000 0.000 0.279 191 V C -0.878 175.357 176.094 0.235 0.000 1.029 191 V CA -0.572 61.823 62.300 0.158 0.000 0.870 191 V CB 0.023 31.882 31.823 0.060 0.000 0.984 191 V HN 0.800 nan 8.190 nan 0.000 0.451 192 F N 2.078 122.038 119.950 0.018 0.000 2.643 192 F HA 0.850 5.377 4.527 0.000 0.000 0.314 192 F C -0.418 175.399 175.800 0.029 0.000 1.096 192 F CA -1.398 56.614 58.000 0.021 0.000 0.953 192 F CB 1.658 40.672 39.000 0.024 0.000 1.345 192 F HN 0.271 nan 8.300 nan 0.000 0.468 193 R N 2.380 122.911 120.500 0.053 0.000 2.265 193 R HA 0.422 4.762 4.340 0.000 0.000 0.319 193 R C -0.867 175.515 176.300 0.137 0.000 1.006 193 R CA -0.621 55.461 56.100 -0.030 0.000 0.880 193 R CB 1.638 31.956 30.300 0.029 0.000 1.077 193 R HN 0.904 nan 8.270 nan 0.000 0.454 194 R N 2.907 123.412 120.500 0.008 0.000 2.562 194 R HA 0.364 4.704 4.340 0.000 0.000 0.298 194 R C -1.017 175.370 176.300 0.145 0.000 0.961 194 R CA -0.532 55.675 56.100 0.179 0.000 0.881 194 R CB 0.861 31.216 30.300 0.093 0.000 1.159 194 R HN 0.222 nan 8.270 nan 0.000 0.450 195 F N 2.974 122.885 119.950 -0.064 0.000 2.385 195 F HA 0.344 4.871 4.527 0.000 0.000 0.336 195 F C 0.468 176.164 175.800 -0.173 0.000 1.100 195 F CA -0.050 57.921 58.000 -0.048 0.000 1.116 195 F CB 1.126 40.114 39.000 -0.019 0.000 1.166 195 F HN 0.344 nan 8.300 nan 0.000 0.511 196 H N 1.907 121.041 119.070 0.108 0.000 2.970 196 H HA 0.094 4.650 4.556 0.000 0.000 0.315 196 H C -0.930 174.435 175.328 0.062 0.000 0.992 196 H CA -0.749 55.344 56.048 0.075 0.000 1.363 196 H CB 1.579 31.352 29.762 0.018 0.000 1.532 196 H HN 0.496 nan 8.280 nan 0.000 0.514 197 D N 3.783 124.287 120.400 0.174 0.000 2.390 197 D HA 0.084 4.724 4.640 0.000 0.000 0.249 197 D C -0.144 176.198 176.300 0.069 0.000 1.144 197 D CA -0.037 54.032 54.000 0.115 0.000 0.880 197 D CB 0.886 41.745 40.800 0.099 0.000 1.182 197 D HN 0.430 nan 8.370 nan 0.000 0.451 198 L N 2.973 124.193 121.223 -0.005 0.000 2.289 198 L HA 0.222 4.562 4.340 0.000 0.000 0.285 198 L C 0.914 177.825 176.870 0.068 0.000 1.049 198 L CA -0.700 54.101 54.840 -0.065 0.000 0.804 198 L CB 1.484 43.293 42.059 -0.416 0.000 1.195 198 L HN 0.228 nan 8.230 nan 0.000 0.428 199 T N 4.898 119.590 114.554 0.230 0.000 2.829 199 T HA 0.262 4.612 4.350 0.000 0.000 0.293 199 T C 0.226 175.082 174.700 0.260 0.000 0.970 199 T CA -0.011 62.216 62.100 0.212 0.000 1.168 199 T CB -0.117 68.873 68.868 0.204 0.000 0.911 199 T HN 0.255 nan 8.240 nan 0.000 0.535 200 L N 3.081 124.391 121.223 0.144 0.000 2.375 200 L HA 0.364 4.704 4.340 0.000 0.000 0.268 200 L C 2.170 179.118 176.870 0.130 0.000 1.058 200 L CA -0.924 53.995 54.840 0.132 0.000 0.803 200 L CB 0.994 43.103 42.059 0.084 0.000 1.212 200 L HN 0.710 nan 8.230 nan 0.000 0.451 201 T N -1.777 112.857 114.554 0.132 0.000 2.915 201 T HA -0.089 4.261 4.350 0.000 0.000 0.269 201 T C 0.797 175.595 174.700 0.163 0.000 1.071 201 T CA 0.660 62.853 62.100 0.155 0.000 1.132 201 T CB 0.001 68.982 68.868 0.188 0.000 0.878 201 T HN 0.594 nan 8.240 nan 0.000 0.479 202 R N 0.606 121.221 120.500 0.191 0.000 2.542 202 R HA 0.325 4.665 4.340 0.000 0.000 0.284 202 R C -0.524 175.983 176.300 0.344 0.000 1.167 202 R CA 0.012 56.256 56.100 0.240 0.000 1.000 202 R CB 1.216 31.672 30.300 0.260 0.000 1.229 202 R HN 0.226 nan 8.270 nan 0.000 0.416 203 S N 3.013 118.878 115.700 0.274 0.000 2.568 203 S HA 0.356 4.826 4.470 0.000 0.000 0.232 203 S C 0.269 175.116 174.600 0.412 0.000 0.975 203 S CA -0.549 57.826 58.200 0.292 0.000 0.949 203 S CB 0.199 63.475 63.200 0.127 0.000 0.829 203 S HN 0.573 nan 8.310 nan 0.000 0.479 204 R N 0.426 121.148 120.500 0.371 0.000 2.725 204 R HA 0.660 5.000 4.340 0.000 0.000 0.277 204 R C -1.402 174.779 176.300 -0.198 0.000 0.987 204 R CA -0.314 55.887 56.100 0.168 0.000 0.901 204 R CB 2.016 32.360 30.300 0.073 0.000 1.207 204 R HN 0.126 nan 8.270 nan 0.000 0.463 205 S N 2.206 117.693 115.700 -0.354 0.000 2.707 205 S HA 0.332 4.802 4.470 0.000 0.000 0.303 205 S C -1.802 172.685 174.600 -0.189 0.000 1.132 205 S CA -1.841 56.038 58.200 -0.534 0.000 1.046 205 S CB 1.240 63.888 63.200 -0.919 0.000 1.004 205 S HN 0.451 nan 8.310 nan 0.000 0.483 206 P HA 0.017 nan 4.420 nan 0.000 0.215 206 P C -0.066 177.225 177.300 -0.015 0.000 1.157 206 P CA 1.132 64.201 63.100 -0.053 0.000 0.868 206 P CB 0.132 31.803 31.700 -0.049 0.000 0.788 207 I N -0.957 119.601 120.570 -0.020 0.000 2.493 207 I HA 0.223 4.393 4.170 0.000 0.000 0.279 207 I C -0.663 175.498 176.117 0.072 0.000 1.045 207 I CA -1.072 60.242 61.300 0.023 0.000 1.106 207 I CB 1.391 39.387 38.000 -0.005 0.000 1.216 207 I HN -0.240 nan 8.210 nan 0.000 0.459 208 F N 6.546 126.471 119.950 -0.043 0.000 2.368 208 F HA 0.302 4.829 4.527 -0.000 0.000 0.362 208 F C 1.103 176.889 175.800 -0.024 0.000 1.137 208 F CA -0.452 57.543 58.000 -0.008 0.000 1.161 208 F CB 0.856 39.945 39.000 0.148 0.000 1.265 208 F HN 0.501 nan 8.300 nan 0.000 0.530 209 S N 4.224 119.742 115.700 -0.304 0.000 2.619 209 S HA 0.269 4.739 4.470 0.000 0.000 0.238 209 S C 0.879 175.243 174.600 -0.393 0.000 1.068 209 S CA -0.111 57.887 58.200 -0.337 0.000 0.926 209 S CB 0.192 63.301 63.200 -0.152 0.000 0.864 209 S HN 0.546 nan 8.310 nan 0.000 0.493 210 L N 0.149 121.172 121.223 -0.334 0.000 3.468 210 L HA 0.537 4.877 4.340 0.000 0.000 0.181 210 L C 0.624 177.348 176.870 -0.242 0.000 1.344 210 L CA 0.009 54.713 54.840 -0.228 0.000 1.236 210 L CB 0.036 42.095 42.059 -0.000 0.000 1.635 210 L HN 0.301 nan 8.230 nan 0.000 0.759 211 S N -1.505 114.200 115.700 0.009 0.000 2.599 211 S HA 0.557 5.027 4.470 0.000 0.000 0.287 211 S C -2.402 172.454 174.600 0.427 0.000 1.105 211 S CA -0.394 57.923 58.200 0.196 0.000 0.899 211 S CB 1.862 65.165 63.200 0.173 0.000 1.100 211 S HN 0.235 nan 8.310 nan 0.000 0.482 212 W N 2.764 124.211 121.300 0.246 0.000 3.132 212 W HA 0.485 5.145 4.660 -0.000 0.000 0.337 212 W C -1.536 174.989 176.519 0.011 0.000 1.082 212 W CA -0.616 56.826 57.345 0.161 0.000 1.242 212 W CB 1.088 30.679 29.460 0.218 0.000 1.354 212 W HN 0.515 nan 8.180 nan 0.000 0.461 213 T N 5.348 120.055 114.554 0.255 0.000 2.738 213 T HA 0.399 4.749 4.350 0.000 0.000 0.298 213 T C -0.298 174.300 174.700 -0.170 0.000 0.962 213 T CA -0.251 61.800 62.100 -0.083 0.000 0.972 213 T CB 0.783 69.620 68.868 -0.053 0.000 0.928 213 T HN 0.153 nan 8.240 nan 0.000 0.474 214 V N 6.097 125.765 119.914 -0.410 0.000 2.498 214 V HA 0.479 4.599 4.120 0.000 0.000 0.279 214 V C 0.150 176.134 176.094 -0.184 0.000 1.048 214 V CA -0.388 61.673 62.300 -0.400 0.000 0.967 214 V CB 1.019 32.521 31.823 -0.536 0.000 0.988 214 V HN 0.841 nan 8.190 nan 0.000 0.473 215 M N 4.605 124.145 119.600 -0.099 0.000 2.457 215 M HA 0.467 4.947 4.480 0.000 0.000 0.300 215 M C -0.755 175.577 176.300 0.053 0.000 1.141 215 M CA -0.477 54.787 55.300 -0.060 0.000 0.901 215 M CB 2.325 34.832 32.600 -0.156 0.000 1.687 215 M HN 0.713 nan 8.290 nan 0.000 0.449 216 H N 3.068 122.115 119.070 -0.039 0.000 2.786 216 H HA 0.442 4.998 4.556 0.000 0.000 0.284 216 H C -2.927 172.420 175.328 0.030 0.000 1.104 216 H CA -1.754 54.297 56.048 0.004 0.000 1.339 216 H CB 1.386 31.142 29.762 -0.010 0.000 1.427 216 H HN 0.273 nan 8.280 nan 0.000 0.497 217 P HA 0.052 nan 4.420 nan 0.000 0.268 217 P C 0.140 177.171 177.300 -0.448 0.000 1.204 217 P CA 0.116 63.088 63.100 -0.214 0.000 0.768 217 P CB 0.824 32.492 31.700 -0.053 0.000 0.842 218 I N 3.442 123.879 120.570 -0.221 0.000 2.206 218 I HA 0.106 4.276 4.170 0.000 0.000 0.292 218 I C 0.756 176.918 176.117 0.074 0.000 1.156 218 I CA -0.346 60.903 61.300 -0.085 0.000 1.356 218 I CB -0.519 37.502 38.000 0.036 0.000 1.494 218 I HN 0.367 nan 8.210 nan 0.000 0.601 219 D N 0.936 121.321 120.400 -0.024 0.000 2.478 219 D HA 0.086 4.726 4.640 0.000 0.000 0.263 219 D C 1.051 177.121 176.300 -0.384 0.000 1.153 219 D CA -0.421 53.514 54.000 -0.109 0.000 1.038 219 D CB 0.463 41.206 40.800 -0.096 0.000 1.120 219 D HN 0.223 nan 8.370 nan 0.000 0.564 220 H N -1.517 117.099 119.070 -0.756 0.000 2.431 220 H HA -0.118 4.438 4.556 0.000 0.000 0.297 220 H C 1.257 176.375 175.328 -0.351 0.000 1.115 220 H CA 2.027 57.501 56.048 -0.956 0.000 1.277 220 H CB -0.388 28.977 29.762 -0.661 0.000 1.372 220 H HN 0.541 nan 8.280 nan 0.000 0.516 221 H N -1.040 117.994 119.070 -0.059 0.000 2.555 221 H HA 0.097 4.653 4.556 0.000 0.000 0.269 221 H C 0.860 176.238 175.328 0.083 0.000 0.988 221 H CA -0.023 56.040 56.048 0.025 0.000 1.178 221 H CB 0.447 30.233 29.762 0.039 0.000 1.373 221 H HN 0.082 nan 8.280 nan 0.000 0.588 222 S N 0.938 116.761 115.700 0.205 0.000 2.565 222 S HA 0.038 4.508 4.470 0.000 0.000 0.276 222 S C -1.596 173.146 174.600 0.237 0.000 1.326 222 S CA -1.533 56.834 58.200 0.279 0.000 1.045 222 S CB 0.966 64.337 63.200 0.285 0.000 0.918 222 S HN 0.051 nan 8.310 nan 0.000 0.505 223 P HA 0.054 nan 4.420 nan 0.000 0.226 223 P C 0.646 177.967 177.300 0.034 0.000 1.153 223 P CA 0.797 63.889 63.100 -0.012 0.000 0.777 223 P CB -0.107 31.422 31.700 -0.284 0.000 0.794 224 I N -6.806 113.858 120.570 0.157 0.000 3.927 224 I HA 0.261 4.431 4.170 0.000 0.000 0.332 224 I C -0.034 176.192 176.117 0.181 0.000 1.485 224 I CA -0.922 60.477 61.300 0.165 0.000 1.131 224 I CB -0.593 37.536 38.000 0.214 0.000 1.092 224 I HN -0.256 nan 8.210 nan 0.000 0.410 225 Y N 3.343 123.686 120.300 0.072 0.000 2.605 225 Y HA 0.421 4.971 4.550 0.000 0.000 0.336 225 Y C 1.376 177.288 175.900 0.021 0.000 1.111 225 Y CA 0.913 59.028 58.100 0.024 0.000 1.422 225 Y CB 0.408 38.860 38.460 -0.014 0.000 1.193 225 Y HN 0.485 nan 8.280 nan 0.000 0.526 226 G N 3.766 112.271 108.800 -0.492 0.000 2.176 226 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 226 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 226 G C 0.161 174.990 174.900 -0.118 0.000 0.979 226 G CA 0.099 44.983 45.100 -0.361 0.000 0.641 226 G HN 0.548 nan 8.290 nan 0.000 0.530 227 E N 0.990 121.188 120.200 -0.004 0.000 2.371 227 E HA 0.585 4.935 4.350 0.000 0.000 0.257 227 E C 0.844 177.494 176.600 0.083 0.000 1.134 227 E CA 0.760 57.199 56.400 0.065 0.000 0.919 227 E CB 1.182 30.973 29.700 0.151 0.000 1.025 227 E HN 0.661 nan 8.360 nan 0.000 0.438 228 T N -3.305 111.239 114.554 -0.018 0.000 2.838 228 T HA 0.141 4.491 4.350 0.000 0.000 0.292 228 T C 0.765 175.299 174.700 -0.278 0.000 1.113 228 T CA -0.787 61.106 62.100 -0.344 0.000 1.008 228 T CB 1.463 70.123 68.868 -0.348 0.000 1.259 228 T HN 0.367 nan 8.240 nan 0.000 0.520 229 D N -0.090 119.912 120.400 -0.664 0.000 2.149 229 D HA -0.199 4.441 4.640 0.000 0.000 0.198 229 D C 1.399 177.633 176.300 -0.111 0.000 0.990 229 D CA 1.579 55.427 54.000 -0.253 0.000 0.839 229 D CB 0.130 40.662 40.800 -0.447 0.000 0.948 229 D HN 0.754 nan 8.370 nan 0.000 0.460 230 E N -0.437 119.660 120.200 -0.171 0.000 2.015 230 E HA -0.162 4.188 4.350 0.000 0.000 0.191 230 E C 2.164 178.730 176.600 -0.057 0.000 0.991 230 E CA 2.085 58.423 56.400 -0.103 0.000 0.802 230 E CB -0.095 29.536 29.700 -0.116 0.000 0.759 230 E HN 0.407 nan 8.360 nan 0.000 0.447 231 T N -0.169 114.352 114.554 -0.055 0.000 2.759 231 T HA -0.154 4.196 4.350 0.000 0.000 0.269 231 T C 2.087 176.793 174.700 0.010 0.000 1.042 231 T CA 1.136 63.223 62.100 -0.022 0.000 1.140 231 T CB -0.486 68.370 68.868 -0.020 0.000 0.864 231 T HN 0.125 nan 8.240 nan 0.000 0.455 232 L N 0.222 121.478 121.223 0.054 0.000 2.046 232 L HA -0.030 4.310 4.340 0.000 0.000 0.208 232 L C 3.323 180.214 176.870 0.034 0.000 1.077 232 L CA 1.460 56.352 54.840 0.087 0.000 0.747 232 L CB -0.500 41.689 42.059 0.217 0.000 0.896 232 L HN 0.233 nan 8.230 nan 0.000 0.432 233 R N 0.053 120.562 120.500 0.014 0.000 2.083 233 R HA -0.140 4.200 4.340 0.000 0.000 0.237 233 R C 2.078 178.348 176.300 -0.049 0.000 1.137 233 R CA 1.511 57.588 56.100 -0.039 0.000 0.951 233 R CB -0.428 29.846 30.300 -0.043 0.000 0.851 233 R HN 0.464 nan 8.270 nan 0.000 0.434 234 N N 0.491 119.175 118.700 -0.026 0.000 2.223 234 N HA -0.120 4.620 4.740 0.000 0.000 0.185 234 N C 1.617 177.128 175.510 0.003 0.000 1.016 234 N CA 1.775 54.816 53.050 -0.015 0.000 0.863 234 N CB -0.165 38.312 38.487 -0.016 0.000 0.983 234 N HN 0.265 nan 8.380 nan 0.000 0.429 235 S N -0.533 115.167 115.700 -0.000 0.000 2.593 235 S HA -0.030 4.440 4.470 0.000 0.000 0.217 235 S C 0.516 175.150 174.600 0.056 0.000 0.966 235 S CA -0.097 58.103 58.200 0.000 0.000 0.914 235 S CB -0.289 62.892 63.200 -0.032 0.000 0.776 235 S HN 0.353 nan 8.310 nan 0.000 0.523 236 H N 1.387 120.426 119.070 -0.053 0.000 2.819 236 H HA -0.141 4.415 4.556 0.000 0.000 0.315 236 H C -0.900 174.372 175.328 -0.093 0.000 1.242 236 H CA 0.540 56.555 56.048 -0.055 0.000 1.157 236 H CB -1.891 27.836 29.762 -0.057 0.000 1.451 236 H HN 0.487 nan 8.280 nan 0.000 0.430 237 S N 1.402 117.100 115.700 -0.003 0.000 2.533 237 S HA 0.262 4.732 4.470 0.000 0.000 0.282 237 S C 0.639 175.152 174.600 -0.145 0.000 1.304 237 S CA -0.125 57.996 58.200 -0.131 0.000 1.063 237 S CB 1.489 64.602 63.200 -0.145 0.000 0.881 237 S HN 0.396 nan 8.310 nan 0.000 0.493 238 E N 0.657 120.663 120.200 -0.322 0.000 2.410 238 E HA 0.565 4.915 4.350 0.000 0.000 0.269 238 E C -1.510 174.761 176.600 -0.547 0.000 0.937 238 E CA -0.699 55.580 56.400 -0.202 0.000 0.793 238 E CB 1.438 31.094 29.700 -0.072 0.000 1.314 238 E HN 0.431 nan 8.360 nan 0.000 0.447 239 F N 1.277 121.250 119.950 0.038 0.000 2.536 239 F HA 0.355 4.882 4.527 0.000 0.000 0.322 239 F C -0.726 175.125 175.800 0.086 0.000 1.144 239 F CA -0.805 57.227 58.000 0.053 0.000 0.924 239 F CB 1.246 40.296 39.000 0.084 0.000 1.181 239 F HN 0.165 nan 8.300 nan 0.000 0.438 240 L N 4.488 125.798 121.223 0.146 0.000 2.317 240 L HA 0.871 5.211 4.340 0.000 0.000 0.281 240 L C -1.102 175.872 176.870 0.173 0.000 1.024 240 L CA -0.675 54.229 54.840 0.106 0.000 0.810 240 L CB 1.669 43.756 42.059 0.048 0.000 1.240 240 L HN 0.372 nan 8.230 nan 0.000 0.427 241 V N 5.663 125.665 119.914 0.147 0.000 2.531 241 V HA 0.519 4.639 4.120 0.000 0.000 0.301 241 V C -0.829 175.394 176.094 0.215 0.000 1.034 241 V CA -0.629 61.796 62.300 0.209 0.000 0.865 241 V CB 1.600 33.586 31.823 0.272 0.000 0.995 241 V HN 0.670 nan 8.190 nan 0.000 0.424 242 L N 5.304 126.691 121.223 0.273 0.000 2.362 242 L HA 0.785 5.125 4.340 0.000 0.000 0.275 242 L C -1.232 175.846 176.870 0.345 0.000 0.998 242 L CA -0.303 54.705 54.840 0.281 0.000 0.820 242 L CB 1.602 43.762 42.059 0.168 0.000 1.270 242 L HN 0.603 nan 8.230 nan 0.000 0.415 243 F N 3.951 124.044 119.950 0.238 0.000 2.520 243 F HA 0.830 5.357 4.527 -0.000 0.000 0.322 243 F C -0.574 175.334 175.800 0.180 0.000 1.103 243 F CA 0.123 58.226 58.000 0.171 0.000 0.926 243 F CB 2.028 41.100 39.000 0.120 0.000 1.154 243 F HN 0.724 nan 8.300 nan 0.000 0.453 244 T N 1.802 115.894 114.554 -0.769 0.000 2.883 244 T HA 0.941 5.291 4.350 0.000 0.000 0.301 244 T C -0.646 173.658 174.700 -0.659 0.000 1.158 244 T CA -0.458 61.382 62.100 -0.434 0.000 1.007 244 T CB 1.497 70.288 68.868 -0.129 0.000 1.186 244 T HN 1.299 nan 8.240 nan 0.000 0.499 245 G N -0.019 108.663 108.800 -0.196 0.000 2.451 245 G HA2 0.478 4.438 3.960 0.000 0.000 0.292 245 G HA3 0.478 4.438 3.960 0.000 0.000 0.292 245 G C -2.139 172.850 174.900 0.149 0.000 1.427 245 G CA -0.907 44.166 45.100 -0.045 0.000 0.792 245 G HN 1.098 nan 8.290 nan 0.000 0.498 246 H N 0.226 119.350 119.070 0.091 0.000 2.556 246 H HA 0.524 5.080 4.556 0.000 0.000 0.310 246 H C -0.516 174.916 175.328 0.173 0.000 1.057 246 H CA -0.460 55.668 56.048 0.133 0.000 1.264 246 H CB 0.542 30.358 29.762 0.090 0.000 1.404 246 H HN 0.423 nan 8.280 nan 0.000 0.462 247 H N 4.973 123.924 119.070 -0.200 0.000 2.782 247 H HA 0.066 4.622 4.556 0.000 0.000 0.285 247 H C 0.670 175.874 175.328 -0.207 0.000 1.093 247 H CA 0.240 56.267 56.048 -0.035 0.000 1.410 247 H CB 0.612 30.526 29.762 0.253 0.000 1.439 247 H HN 0.895 nan 8.280 nan 0.000 0.469 248 E N 3.299 123.516 120.200 0.028 0.000 2.153 248 E HA -0.143 4.207 4.350 0.000 0.000 0.194 248 E C 1.943 178.540 176.600 -0.005 0.000 0.988 248 E CA 0.897 57.317 56.400 0.034 0.000 0.811 248 E CB 0.264 29.989 29.700 0.043 0.000 0.746 248 E HN 0.708 nan 8.360 nan 0.000 0.466 249 A N 0.996 123.820 122.820 0.006 0.000 1.917 249 A HA -0.184 4.136 4.320 0.000 0.000 0.219 249 A C 1.637 178.846 177.584 -0.624 0.000 1.182 249 A CA 1.506 53.278 52.037 -0.443 0.000 0.633 249 A CB -0.594 17.866 19.000 -0.900 0.000 0.819 249 A HN 0.254 nan 8.150 nan 0.000 0.448 250 F N -2.252 117.656 119.950 -0.070 0.000 2.678 250 F HA 0.537 5.064 4.527 -0.000 0.000 0.305 250 F C 1.456 177.227 175.800 -0.047 0.000 1.090 250 F CA 0.169 58.114 58.000 -0.092 0.000 1.272 250 F CB 0.037 38.956 39.000 -0.134 0.000 1.060 250 F HN 0.306 nan 8.300 nan 0.000 0.576 251 A N 1.003 123.868 122.820 0.076 0.000 2.826 251 A HA -0.240 4.080 4.320 0.000 0.000 0.274 251 A C 0.389 178.069 177.584 0.159 0.000 1.443 251 A CA 1.445 53.551 52.037 0.115 0.000 0.833 251 A CB -2.400 16.700 19.000 0.167 0.000 1.023 251 A HN 0.625 nan 8.150 nan 0.000 0.600 252 Q N -1.285 118.510 119.800 -0.009 0.000 2.501 252 Q HA 0.652 4.992 4.340 0.000 0.000 0.288 252 Q C -0.809 175.214 176.000 0.038 0.000 1.051 252 Q CA -1.265 54.609 55.803 0.117 0.000 0.788 252 Q CB 0.761 29.579 28.738 0.134 0.000 1.469 252 Q HN 0.280 nan 8.270 nan 0.000 0.416 253 N N 0.438 119.254 118.700 0.193 0.000 2.482 253 N HA 0.394 5.134 4.740 0.000 0.000 0.260 253 N C -0.286 175.322 175.510 0.163 0.000 1.236 253 N CA 0.023 53.189 53.050 0.194 0.000 0.938 253 N CB 1.400 40.008 38.487 0.200 0.000 1.128 253 N HN 0.543 nan 8.380 nan 0.000 0.448 254 V N -1.535 118.503 119.914 0.206 0.000 3.130 254 V HA 0.693 4.813 4.120 0.000 0.000 0.310 254 V C -0.690 175.587 176.094 0.306 0.000 1.158 254 V CA -0.893 61.541 62.300 0.223 0.000 1.029 254 V CB 2.452 34.421 31.823 0.243 0.000 1.057 254 V HN 0.931 nan 8.190 nan 0.000 0.436 255 H N 0.924 120.108 119.070 0.190 0.000 3.016 255 H HA 0.924 5.480 4.556 0.000 0.000 0.362 255 H C -1.045 174.461 175.328 0.296 0.000 1.233 255 H CA -0.507 55.682 56.048 0.234 0.000 1.124 255 H CB 1.796 31.633 29.762 0.124 0.000 1.850 255 H HN 1.432 nan 8.280 nan 0.000 0.549 256 A N 2.312 125.375 122.820 0.406 0.000 2.549 256 A HA 0.659 4.979 4.320 0.000 0.000 0.297 256 A C -0.865 177.000 177.584 0.469 0.000 1.061 256 A CA -0.991 51.270 52.037 0.373 0.000 0.690 256 A CB 2.197 21.462 19.000 0.442 0.000 1.287 256 A HN 0.943 nan 8.150 nan 0.000 0.402 257 R N 1.390 122.049 120.500 0.264 0.000 2.795 257 R HA 0.832 5.172 4.340 0.000 0.000 0.275 257 R C -1.476 174.615 176.300 -0.348 0.000 0.981 257 R CA -0.614 55.516 56.100 0.050 0.000 0.917 257 R CB 1.738 32.082 30.300 0.073 0.000 1.202 257 R HN 0.911 nan 8.270 nan 0.000 0.469 258 H N -0.171 118.512 119.070 -0.645 0.000 3.042 258 H HA 0.693 5.249 4.556 0.000 0.000 0.346 258 H C -1.893 173.123 175.328 -0.520 0.000 1.294 258 H CA 0.014 55.543 56.048 -0.865 0.000 1.141 258 H CB 2.451 31.145 29.762 -1.781 0.000 1.872 258 H HN 1.031 nan 8.280 nan 0.000 0.541 259 A N 2.252 124.626 122.820 -0.743 0.000 2.539 259 A HA 0.670 4.990 4.320 0.000 0.000 0.296 259 A C -2.037 175.280 177.584 -0.445 0.000 1.073 259 A CA -0.515 51.302 52.037 -0.367 0.000 0.700 259 A CB 1.141 20.003 19.000 -0.229 0.000 1.296 259 A HN 0.516 nan 8.150 nan 0.000 0.405 260 Y N 0.350 120.697 120.300 0.079 0.000 2.512 260 Y HA 0.600 5.150 4.550 0.000 0.000 0.348 260 Y C 0.795 176.789 175.900 0.157 0.000 0.990 260 Y CA -0.367 57.807 58.100 0.124 0.000 1.033 260 Y CB 2.495 41.050 38.460 0.158 0.000 1.259 260 Y HN 0.840 nan 8.280 nan 0.000 0.461 261 S N -1.009 114.862 115.700 0.284 0.000 2.745 261 S HA 0.279 4.749 4.470 0.000 0.000 0.292 261 S C 0.678 175.411 174.600 0.221 0.000 1.133 261 S CA -0.736 57.583 58.200 0.199 0.000 0.998 261 S CB 1.044 64.303 63.200 0.100 0.000 1.087 261 S HN 0.865 nan 8.310 nan 0.000 0.551 262 C N 0.856 120.261 119.300 0.175 0.000 2.403 262 C HA -0.093 4.367 4.460 0.000 0.000 0.277 262 C C 2.197 177.274 174.990 0.146 0.000 1.248 262 C CA 0.897 60.028 59.018 0.189 0.000 1.762 262 C CB -1.469 26.354 27.740 0.137 0.000 2.014 262 C HN 0.854 nan 8.230 nan 0.000 0.486 263 D N 0.643 121.103 120.400 0.101 0.000 2.265 263 D HA -0.102 4.538 4.640 0.000 0.000 0.208 263 D C 1.493 177.843 176.300 0.084 0.000 0.977 263 D CA 1.032 55.082 54.000 0.082 0.000 0.871 263 D CB -0.478 40.355 40.800 0.056 0.000 0.925 263 D HN 0.687 nan 8.370 nan 0.000 0.485 264 E N 0.024 120.284 120.200 0.100 0.000 2.394 264 E HA 0.185 4.535 4.350 0.000 0.000 0.191 264 E C 0.226 176.802 176.600 -0.041 0.000 1.044 264 E CA -0.079 56.375 56.400 0.090 0.000 0.939 264 E CB 0.653 30.496 29.700 0.238 0.000 1.089 264 E HN 0.262 nan 8.360 nan 0.000 0.456 265 I N 2.275 122.802 120.570 -0.071 0.000 2.362 265 I HA 0.202 4.372 4.170 0.000 0.000 0.289 265 I C -0.381 175.634 176.117 -0.171 0.000 0.994 265 I CA -0.908 60.239 61.300 -0.254 0.000 1.158 265 I CB 1.353 39.124 38.000 -0.382 0.000 1.315 265 I HN -0.043 nan 8.210 nan 0.000 0.451 266 I N 5.800 126.217 120.570 -0.256 0.000 2.282 266 I HA 0.139 4.309 4.170 0.000 0.000 0.290 266 I C -0.480 175.516 176.117 -0.201 0.000 1.090 266 I CA -0.722 60.487 61.300 -0.151 0.000 1.231 266 I CB -0.241 37.643 38.000 -0.194 0.000 1.434 266 I HN 0.487 nan 8.210 nan 0.000 0.487 267 W N 5.474 126.672 121.300 -0.169 0.000 2.322 267 W HA 0.430 5.090 4.660 0.000 0.000 0.328 267 W C 1.499 177.912 176.519 -0.176 0.000 1.395 267 W CA 1.214 58.461 57.345 -0.163 0.000 1.267 267 W CB 0.219 29.610 29.460 -0.113 0.000 1.259 267 W HN 0.866 nan 8.180 nan 0.000 0.560 268 G N 1.760 110.518 108.800 -0.070 0.000 2.241 268 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 268 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 268 G C 0.653 175.331 174.900 -0.371 0.000 0.998 268 G CA -0.320 44.698 45.100 -0.136 0.000 0.621 268 G HN 0.984 nan 8.290 nan 0.000 0.519 269 G N -0.549 108.012 108.800 -0.397 0.000 2.634 269 G HA2 0.562 4.522 3.960 0.000 0.000 0.255 269 G HA3 0.562 4.522 3.960 0.000 0.000 0.255 269 G C -0.539 173.892 174.900 -0.782 0.000 1.205 269 G CA 0.167 44.999 45.100 -0.448 0.000 0.884 269 G HN 0.733 nan 8.290 nan 0.000 0.549 270 H N -1.399 117.508 119.070 -0.271 0.000 2.865 270 H HA 0.351 4.907 4.556 0.000 0.000 0.362 270 H C -0.870 174.296 175.328 -0.271 0.000 1.114 270 H CA -0.650 55.254 56.048 -0.240 0.000 1.208 270 H CB 1.346 31.057 29.762 -0.085 0.000 1.727 270 H HN 0.397 nan 8.280 nan 0.000 0.534 271 F N 1.042 120.993 119.950 0.001 0.000 2.450 271 F HA 0.270 4.797 4.527 0.000 0.000 0.339 271 F C 0.500 176.289 175.800 -0.017 0.000 1.146 271 F CA -0.337 57.622 58.000 -0.068 0.000 1.267 271 F CB 0.664 39.570 39.000 -0.156 0.000 1.178 271 F HN 0.160 nan 8.300 nan 0.000 0.585 272 V N 2.076 122.089 119.914 0.166 0.000 2.617 272 V HA 0.108 4.228 4.120 0.000 0.000 0.298 272 V C -0.249 175.899 176.094 0.090 0.000 1.048 272 V CA -1.151 61.211 62.300 0.102 0.000 0.964 272 V CB 1.317 33.184 31.823 0.072 0.000 1.004 272 V HN 0.562 nan 8.190 nan 0.000 0.466 273 D N 2.292 122.754 120.400 0.104 0.000 2.533 273 D HA -0.016 4.624 4.640 0.000 0.000 0.236 273 D C 1.010 177.368 176.300 0.097 0.000 1.137 273 D CA 0.245 54.332 54.000 0.146 0.000 0.867 273 D CB 1.548 42.455 40.800 0.179 0.000 1.170 273 D HN 0.488 nan 8.370 nan 0.000 0.474 274 V N -0.174 119.749 119.914 0.016 0.000 3.623 274 V HA 0.151 4.271 4.120 0.000 0.000 0.271 274 V C 0.363 176.270 176.094 -0.312 0.000 1.248 274 V CA 0.090 62.281 62.300 -0.181 0.000 1.156 274 V CB -0.994 30.656 31.823 -0.289 0.000 0.870 274 V HN 0.156 nan 8.190 nan 0.000 0.453 275 F N 1.979 121.947 119.950 0.029 0.000 2.399 275 F HA 0.689 5.216 4.527 0.000 0.000 0.334 275 F C 1.022 176.832 175.800 0.017 0.000 1.097 275 F CA -0.078 57.933 58.000 0.019 0.000 1.076 275 F CB 1.583 40.590 39.000 0.013 0.000 1.162 275 F HN 0.116 nan 8.300 nan 0.000 0.495 276 T N -2.047 112.613 114.554 0.177 0.000 2.708 276 T HA 0.731 5.081 4.350 0.000 0.000 0.256 276 T C -0.595 174.166 174.700 0.101 0.000 0.946 276 T CA -0.719 61.446 62.100 0.107 0.000 1.039 276 T CB 1.528 70.432 68.868 0.060 0.000 1.557 276 T HN 0.422 nan 8.240 nan 0.000 0.576 277 T N 1.280 115.872 114.554 0.064 0.000 3.143 277 T HA 0.478 4.828 4.350 0.000 0.000 0.312 277 T C -0.303 174.417 174.700 0.034 0.000 0.986 277 T CA -0.625 61.504 62.100 0.048 0.000 1.024 277 T CB 0.662 69.552 68.868 0.037 0.000 1.030 277 T HN 0.535 nan 8.240 nan 0.000 0.448 278 L N 4.890 126.131 121.223 0.031 0.000 2.473 278 L HA 0.225 4.565 4.340 0.000 0.000 0.268 278 L C -0.541 176.339 176.870 0.016 0.000 1.215 278 L CA -1.786 53.067 54.840 0.021 0.000 0.823 278 L CB 0.548 42.618 42.059 0.019 0.000 1.099 278 L HN 0.405 nan 8.230 nan 0.000 0.483 279 P HA -0.246 nan 4.420 nan 0.000 0.217 279 P C 0.794 178.099 177.300 0.008 0.000 1.151 279 P CA 1.807 64.913 63.100 0.010 0.000 0.849 279 P CB -0.091 31.613 31.700 0.008 0.000 0.787 280 D N -0.804 119.600 120.400 0.007 0.000 2.144 280 D HA -0.093 4.547 4.640 0.000 0.000 0.200 280 D C 1.648 177.952 176.300 0.005 0.000 0.978 280 D CA 1.885 55.888 54.000 0.005 0.000 0.833 280 D CB -0.696 40.106 40.800 0.004 0.000 0.961 280 D HN 0.354 nan 8.370 nan 0.000 0.470 281 G N 0.859 109.664 108.800 0.008 0.000 2.318 281 G HA2 -0.177 3.783 3.960 0.000 0.000 0.172 281 G HA3 -0.177 3.783 3.960 0.000 0.000 0.172 281 G C 0.282 175.187 174.900 0.009 0.000 1.002 281 G CA -0.022 45.083 45.100 0.008 0.000 0.697 281 G HN 0.644 nan 8.290 nan 0.000 0.483 282 R N 0.943 121.449 120.500 0.011 0.000 2.457 282 R HA 0.765 5.105 4.340 0.000 0.000 0.284 282 R C 0.446 176.764 176.300 0.029 0.000 1.024 282 R CA -0.832 55.275 56.100 0.012 0.000 1.025 282 R CB 1.244 31.550 30.300 0.009 0.000 1.063 282 R HN 0.055 nan 8.270 nan 0.000 0.493 283 R N 0.651 121.171 120.500 0.034 0.000 2.893 283 R HA 0.301 4.641 4.340 0.000 0.000 0.279 283 R C -0.346 176.027 176.300 0.121 0.000 1.076 283 R CA 0.399 56.549 56.100 0.083 0.000 1.203 283 R CB 0.461 30.792 30.300 0.052 0.000 1.137 283 R HN 0.857 nan 8.270 nan 0.000 0.541 284 A N 1.014 123.959 122.820 0.209 0.000 2.549 284 A HA 0.171 4.491 4.320 0.000 0.000 0.306 284 A C -1.206 176.439 177.584 0.100 0.000 1.053 284 A CA -0.811 51.313 52.037 0.144 0.000 0.892 284 A CB 0.673 19.711 19.000 0.063 0.000 1.329 284 A HN 0.492 nan 8.150 nan 0.000 0.388 285 L N 2.401 123.616 121.223 -0.013 0.000 2.597 285 L HA 0.246 4.586 4.340 0.000 0.000 0.271 285 L C -0.024 176.723 176.870 -0.206 0.000 1.157 285 L CA 0.678 55.316 54.840 -0.337 0.000 0.928 285 L CB 0.139 41.992 42.059 -0.344 0.000 1.216 285 L HN 0.590 nan 8.230 nan 0.000 0.481 286 D N 5.434 125.718 120.400 -0.194 0.000 2.468 286 D HA 0.065 4.705 4.640 0.000 0.000 0.218 286 D C 1.042 177.291 176.300 -0.084 0.000 1.155 286 D CA -0.175 53.769 54.000 -0.093 0.000 0.924 286 D CB 0.507 41.283 40.800 -0.039 0.000 1.029 286 D HN 0.695 nan 8.370 nan 0.000 0.515 287 L N 2.394 123.561 121.223 -0.094 0.000 2.642 287 L HA 0.003 4.343 4.340 0.000 0.000 0.236 287 L C 2.233 179.111 176.870 0.013 0.000 1.169 287 L CA 0.448 55.240 54.840 -0.079 0.000 0.851 287 L CB -0.024 41.930 42.059 -0.175 0.000 0.968 287 L HN 0.374 nan 8.230 nan 0.000 0.453 288 G N -0.308 108.506 108.800 0.022 0.000 2.551 288 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 288 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 288 G C 1.625 176.579 174.900 0.090 0.000 1.137 288 G CA 0.029 45.168 45.100 0.066 0.000 0.798 288 G HN 0.299 nan 8.290 nan 0.000 0.536 289 K N -0.585 119.852 120.400 0.061 0.000 2.358 289 K HA 0.238 4.558 4.320 0.000 0.000 0.197 289 K C 1.549 178.174 176.600 0.041 0.000 1.025 289 K CA -0.602 55.720 56.287 0.058 0.000 1.104 289 K CB 0.031 32.550 32.500 0.031 0.000 0.855 289 K HN 0.213 nan 8.250 nan 0.000 0.531 290 F N 1.872 121.734 119.950 -0.147 0.000 2.147 290 F HA -0.282 4.245 4.527 0.000 0.000 0.301 290 F C 1.742 177.384 175.800 -0.262 0.000 1.084 290 F CA 1.779 59.609 58.000 -0.284 0.000 1.268 290 F CB 0.119 38.846 39.000 -0.456 0.000 1.009 290 F HN 0.215 nan 8.300 nan 0.000 0.486 291 H N -0.496 118.637 119.070 0.105 0.000 2.539 291 H HA 0.207 4.763 4.556 0.000 0.000 0.269 291 H C 0.184 175.570 175.328 0.097 0.000 0.980 291 H CA -0.006 56.102 56.048 0.101 0.000 1.152 291 H CB -0.368 29.489 29.762 0.159 0.000 1.407 291 H HN 0.361 nan 8.280 nan 0.000 0.564 292 E N 1.236 121.528 120.200 0.153 0.000 2.354 292 E HA 0.339 4.689 4.350 0.000 0.000 0.269 292 E C -0.287 176.364 176.600 0.084 0.000 1.036 292 E CA -0.119 56.347 56.400 0.111 0.000 0.876 292 E CB 1.355 31.105 29.700 0.082 0.000 1.009 292 E HN 0.186 nan 8.360 nan 0.000 0.416 293 I N 2.349 122.933 120.570 0.023 0.000 2.478 293 I HA 0.316 4.486 4.170 0.000 0.000 0.287 293 I C -0.334 175.769 176.117 -0.023 0.000 1.042 293 I CA -0.781 60.478 61.300 -0.069 0.000 1.067 293 I CB 1.870 39.756 38.000 -0.189 0.000 1.233 293 I HN 0.490 nan 8.210 nan 0.000 0.431 294 A N 6.351 129.174 122.820 0.006 0.000 2.388 294 A HA 0.638 4.958 4.320 0.000 0.000 0.257 294 A C -0.420 177.206 177.584 0.070 0.000 1.095 294 A CA -0.013 52.057 52.037 0.055 0.000 0.791 294 A CB 0.723 19.766 19.000 0.071 0.000 1.029 294 A HN 0.774 nan 8.150 nan 0.000 0.489 295 Q N -0.279 119.554 119.800 0.055 0.000 2.377 295 Q HA 0.261 4.601 4.340 0.000 0.000 0.279 295 Q C -1.493 174.480 176.000 -0.045 0.000 1.049 295 Q CA -0.697 55.098 55.803 -0.013 0.000 0.825 295 Q CB 2.293 30.942 28.738 -0.147 0.000 1.401 295 Q HN 0.952 nan 8.270 nan 0.000 0.404 296 H N 1.928 120.900 119.070 -0.163 0.000 2.646 296 H HA 0.231 4.787 4.556 0.000 0.000 0.325 296 H C -0.984 174.071 175.328 -0.455 0.000 1.075 296 H CA 0.107 56.031 56.048 -0.208 0.000 1.421 296 H CB 0.623 30.272 29.762 -0.188 0.000 1.461 296 H HN 0.391 nan 8.280 nan 0.000 0.525 297 H N 4.683 123.265 119.070 -0.814 0.000 2.469 297 H HA 0.196 4.752 4.556 0.000 0.000 0.342 297 H C -0.073 174.820 175.328 -0.726 0.000 1.115 297 H CA -0.780 54.919 56.048 -0.581 0.000 1.204 297 H CB 0.959 30.517 29.762 -0.340 0.000 1.492 297 H HN 0.711 nan 8.280 nan 0.000 0.499 298 H N 1.704 120.743 119.070 -0.050 0.000 2.505 298 H HA 0.122 4.678 4.556 0.000 0.000 0.351 298 H C 0.285 175.620 175.328 0.011 0.000 1.151 298 H CA -0.173 55.896 56.048 0.035 0.000 1.339 298 H CB 1.163 30.995 29.762 0.116 0.000 1.483 298 H HN 0.674 nan 8.280 nan 0.000 0.558 299 H N 0.000 119.179 119.070 0.182 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.108 56.048 0.099 0.000 1.023 299 H CB 0.000 29.811 29.762 0.081 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496